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 2brr_1_X DATA FIRST_RESID 2 DATA SEQUENCE NVLTQSPAIM SASPGEKVTM TcRASSVSSS YLHWYQQKSG ASPKLWIYST DATA SEQUENCE SNLASGVPAR FSGSGSGTSY SLTISSVEAE DAATYYcQQY SGYPYTFGGG DATA SEQUENCE TKLEIKRADA APTVSIFPPS SEQLTSGGAS VVcFLNNFYP KDINVKWKID DATA SEQUENCE GSERQNGVLN SWTDQDSKDS TYSMSSTLTL TKDEYERHNS YTcEATHKTS DATA SEQUENCE TSPIVKSFNR NEC VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 2 N HA 0.000 nan 4.740 nan 0.000 0.220 2 N C 0.000 175.511 175.510 0.002 0.000 1.280 2 N CA 0.000 53.044 53.050 -0.009 0.000 0.885 2 N CB 0.000 38.465 38.487 -0.036 0.000 1.341 3 V N 4.057 123.979 119.914 0.014 0.000 2.508 3 V HA 0.350 4.470 4.120 -0.000 0.000 0.281 3 V C 0.696 176.806 176.094 0.026 0.000 1.041 3 V CA -0.255 62.061 62.300 0.027 0.000 1.016 3 V CB 0.797 32.640 31.823 0.033 0.000 0.984 3 V HN 0.424 nan 8.190 nan 0.000 0.478 4 L N 4.831 126.072 121.223 0.030 0.000 2.275 4 L HA 0.482 4.822 4.340 -0.000 0.000 0.288 4 L C 0.228 177.131 176.870 0.055 0.000 1.046 4 L CA -0.094 54.761 54.840 0.026 0.000 0.805 4 L CB 1.444 43.498 42.059 -0.008 0.000 1.193 4 L HN 0.593 nan 8.230 nan 0.000 0.426 5 T N 2.895 117.483 114.554 0.058 0.000 2.770 5 T HA 0.353 4.703 4.350 -0.000 0.000 0.283 5 T C -0.342 174.411 174.700 0.087 0.000 0.988 5 T CA -0.547 61.595 62.100 0.071 0.000 0.957 5 T CB 1.363 70.268 68.868 0.063 0.000 0.930 5 T HN 0.484 nan 8.240 nan 0.000 0.443 6 Q N 1.967 121.827 119.800 0.099 0.000 2.282 6 Q HA 0.676 5.016 4.340 -0.000 0.000 0.260 6 Q C -0.415 175.654 176.000 0.115 0.000 0.964 6 Q CA -0.731 55.150 55.803 0.129 0.000 0.880 6 Q CB 1.663 30.489 28.738 0.146 0.000 1.286 6 Q HN 0.817 nan 8.270 nan 0.000 0.445 7 S N 1.324 117.101 115.700 0.127 0.000 2.564 7 S HA 0.708 5.178 4.470 -0.000 0.000 0.274 7 S C -2.828 171.830 174.600 0.097 0.000 1.124 7 S CA -1.515 56.742 58.200 0.096 0.000 0.869 7 S CB 1.960 65.206 63.200 0.075 0.000 1.105 7 S HN 0.318 nan 8.310 nan 0.000 0.472 8 P HA 0.310 nan 4.420 nan 0.000 0.274 8 P C 0.772 178.109 177.300 0.062 0.000 1.246 8 P CA -0.326 62.809 63.100 0.057 0.000 0.795 8 P CB 0.583 32.309 31.700 0.043 0.000 1.006 9 A N 1.906 124.757 122.820 0.050 0.000 1.898 9 A HA -0.012 4.308 4.320 -0.000 0.000 0.216 9 A C 1.193 178.800 177.584 0.038 0.000 1.181 9 A CA 1.322 53.385 52.037 0.044 0.000 0.620 9 A CB -0.796 18.225 19.000 0.036 0.000 0.819 9 A HN 0.560 nan 8.150 nan 0.000 0.442 10 I N -0.206 120.386 120.570 0.037 0.000 2.533 10 I HA 0.462 4.632 4.170 -0.000 0.000 0.290 10 I C -0.350 175.792 176.117 0.042 0.000 1.056 10 I CA -0.375 60.948 61.300 0.038 0.000 1.057 10 I CB 2.005 40.022 38.000 0.028 0.000 1.240 10 I HN 0.478 nan 8.210 nan 0.000 0.423 11 M N 3.604 123.235 119.600 0.051 0.000 2.572 11 M HA 0.723 5.203 4.480 -0.000 0.000 0.299 11 M C -1.396 174.936 176.300 0.054 0.000 1.205 11 M CA -0.384 54.943 55.300 0.045 0.000 0.876 11 M CB 2.435 35.056 32.600 0.035 0.000 1.728 11 M HN 0.424 nan 8.290 nan 0.000 0.458 12 S N 1.350 117.080 115.700 0.049 0.000 2.502 12 S HA 0.948 5.418 4.470 -0.000 0.000 0.304 12 S C -1.331 173.294 174.600 0.042 0.000 1.097 12 S CA -0.386 57.852 58.200 0.063 0.000 1.045 12 S CB 1.580 64.828 63.200 0.079 0.000 1.019 12 S HN 1.012 nan 8.310 nan 0.000 0.481 13 A N 2.694 125.536 122.820 0.036 0.000 2.455 13 A HA 0.737 5.057 4.320 -0.000 0.000 0.300 13 A C -0.330 177.253 177.584 -0.001 0.000 1.040 13 A CA -0.632 51.410 52.037 0.009 0.000 0.697 13 A CB 1.724 20.715 19.000 -0.014 0.000 1.265 13 A HN 0.720 nan 8.150 nan 0.000 0.407 14 S N 1.722 117.415 115.700 -0.011 0.000 2.584 14 S HA 0.599 5.069 4.470 -0.000 0.000 0.273 14 S C -2.491 172.085 174.600 -0.040 0.000 1.311 14 S CA -1.154 57.029 58.200 -0.029 0.000 1.034 14 S CB 0.264 63.451 63.200 -0.021 0.000 0.939 14 S HN 0.454 nan 8.310 nan 0.000 0.513 15 P HA 0.259 nan 4.420 nan 0.000 0.268 15 P C 0.839 178.111 177.300 -0.047 0.000 1.205 15 P CA 0.848 63.918 63.100 -0.049 0.000 0.771 15 P CB 0.377 32.046 31.700 -0.051 0.000 0.858 16 G N 1.108 109.876 108.800 -0.053 0.000 2.253 16 G HA2 -0.238 3.722 3.960 -0.000 0.000 0.251 16 G HA3 -0.238 3.722 3.960 -0.000 0.000 0.251 16 G C 0.121 174.987 174.900 -0.058 0.000 0.998 16 G CA -0.246 44.823 45.100 -0.053 0.000 0.621 16 G HN 0.558 nan 8.290 nan 0.000 0.524 17 E N 0.789 120.955 120.200 -0.057 0.000 2.366 17 E HA 0.372 4.722 4.350 -0.000 0.000 0.266 17 E C 0.368 176.921 176.600 -0.078 0.000 1.051 17 E CA -0.324 56.042 56.400 -0.057 0.000 0.884 17 E CB 0.816 30.489 29.700 -0.044 0.000 1.006 17 E HN 0.322 nan 8.360 nan 0.000 0.417 18 K N 2.178 122.533 120.400 -0.075 0.000 2.276 18 K HA 0.237 4.557 4.320 -0.000 0.000 0.283 18 K C -0.761 175.784 176.600 -0.091 0.000 1.044 18 K CA -0.433 55.797 56.287 -0.094 0.000 0.944 18 K CB 0.652 33.104 32.500 -0.080 0.000 1.012 18 K HN 0.327 nan 8.250 nan 0.000 0.472 19 V N 0.278 120.120 119.914 -0.120 0.000 2.823 19 V HA 0.638 4.758 4.120 -0.000 0.000 0.312 19 V C -0.867 175.150 176.094 -0.128 0.000 1.072 19 V CA -0.638 61.597 62.300 -0.108 0.000 0.937 19 V CB 1.912 33.672 31.823 -0.105 0.000 1.013 19 V HN 0.756 nan 8.190 nan 0.000 0.430 20 T N 6.276 120.773 114.554 -0.096 0.000 2.881 20 T HA 0.698 5.048 4.350 -0.000 0.000 0.290 20 T C -0.390 174.272 174.700 -0.064 0.000 1.000 20 T CA -0.488 61.554 62.100 -0.097 0.000 0.978 20 T CB 1.385 70.215 68.868 -0.064 0.000 0.997 20 T HN 1.086 nan 8.240 nan 0.000 0.443 21 M N 1.242 120.793 119.600 -0.081 0.000 2.535 21 M HA 0.786 5.266 4.480 -0.000 0.000 0.314 21 M C -0.393 175.979 176.300 0.121 0.000 1.153 21 M CA -0.805 54.503 55.300 0.014 0.000 0.924 21 M CB 2.032 34.639 32.600 0.013 0.000 1.710 21 M HN 0.558 nan 8.290 nan 0.000 0.451 22 T N -0.657 114.021 114.554 0.208 0.000 2.918 22 T HA 0.640 4.990 4.350 -0.000 0.000 0.286 22 T C -0.847 174.074 174.700 0.368 0.000 1.026 22 T CA -0.747 61.520 62.100 0.278 0.000 1.031 22 T CB 1.673 70.639 68.868 0.162 0.000 1.046 22 T HN 0.905 nan 8.240 nan 0.000 0.479 23 c N 3.075 121.902 118.600 0.379 0.000 2.383 23 c HA 0.688 5.258 4.570 -0.000 0.000 0.330 23 c C -0.349 173.860 174.090 0.199 0.000 1.168 23 c CA -0.607 55.852 56.329 0.218 0.000 1.374 23 c CB -0.327 42.188 42.510 0.008 0.000 2.014 23 c HN 1.022 nan 8.230 nan 0.000 0.439 24 R N 3.757 124.338 120.500 0.134 0.000 2.514 24 R HA 0.779 5.119 4.340 -0.000 0.000 0.301 24 R C -0.333 176.019 176.300 0.087 0.000 0.962 24 R CA -0.208 55.964 56.100 0.121 0.000 0.882 24 R CB 1.888 32.242 30.300 0.091 0.000 1.143 24 R HN 0.807 nan 8.270 nan 0.000 0.452 25 A N 0.737 123.612 122.820 0.093 0.000 2.320 25 A HA 0.333 4.653 4.320 -0.000 0.000 0.334 25 A C 0.619 178.231 177.584 0.046 0.000 1.147 25 A CA -0.738 51.333 52.037 0.056 0.000 0.820 25 A CB 1.213 20.243 19.000 0.051 0.000 1.218 25 A HN 0.820 nan 8.150 nan 0.000 0.482 26 S N 0.396 116.113 115.700 0.029 0.000 2.660 26 S HA 0.077 4.547 4.470 -0.000 0.000 0.223 26 S C 0.687 175.298 174.600 0.019 0.000 0.963 26 S CA 0.403 58.617 58.200 0.024 0.000 0.932 26 S CB -0.309 62.902 63.200 0.019 0.000 0.775 26 S HN 0.483 nan 8.310 nan 0.000 0.531 27 S N 1.439 117.151 115.700 0.021 0.000 2.537 27 S HA 0.547 5.017 4.470 -0.000 0.000 0.275 27 S C -0.289 174.335 174.600 0.040 0.000 1.272 27 S CA -0.553 57.671 58.200 0.041 0.000 1.050 27 S CB 1.154 64.370 63.200 0.027 0.000 0.961 27 S HN 0.271 nan 8.310 nan 0.000 0.496 28 V N 3.050 123.020 119.914 0.093 0.000 2.495 28 V HA 0.407 4.527 4.120 -0.000 0.000 0.298 28 V C 0.375 176.528 176.094 0.099 0.000 1.031 28 V CA -0.901 61.432 62.300 0.054 0.000 0.871 28 V CB 1.814 33.607 31.823 -0.050 0.000 0.988 28 V HN 0.869 nan 8.190 nan 0.000 0.432 29 S N 2.935 118.660 115.700 0.042 0.000 2.546 29 S HA 0.008 4.478 4.470 -0.000 0.000 0.290 29 S C 1.677 176.252 174.600 -0.043 0.000 1.290 29 S CA 0.193 58.370 58.200 -0.037 0.000 1.069 29 S CB 0.733 63.804 63.200 -0.215 0.000 0.846 29 S HN 1.205 nan 8.310 nan 0.000 0.495 30 S N 4.010 119.736 115.700 0.043 0.000 2.440 30 S HA -0.120 4.350 4.470 -0.000 0.000 0.240 30 S C 1.790 176.350 174.600 -0.067 0.000 1.014 30 S CA 1.511 59.775 58.200 0.107 0.000 0.980 30 S CB -0.598 62.677 63.200 0.126 0.000 0.775 30 S HN 0.660 nan 8.310 nan 0.000 0.499 31 S N 0.358 115.915 115.700 -0.238 0.000 2.453 31 S HA 0.088 4.558 4.470 -0.000 0.000 0.231 31 S C 0.220 174.750 174.600 -0.118 0.000 1.005 31 S CA 0.632 58.656 58.200 -0.294 0.000 0.949 31 S CB -0.287 62.511 63.200 -0.669 0.000 0.774 31 S HN 0.727 nan 8.310 nan 0.000 0.510 32 Y N 0.270 120.486 120.300 -0.140 0.000 2.716 32 Y HA 0.507 5.057 4.550 -0.000 0.000 0.260 32 Y C -0.143 175.324 175.900 -0.722 0.000 1.141 32 Y CA -1.190 56.746 58.100 -0.274 0.000 1.168 32 Y CB 0.271 38.731 38.460 0.000 0.000 1.189 32 Y HN 0.091 nan 8.280 nan 0.000 0.549 33 L N 2.337 123.107 121.223 -0.754 0.000 2.325 33 L HA 0.496 4.836 4.340 -0.000 0.000 0.281 33 L C -1.154 175.263 176.870 -0.755 0.000 1.004 33 L CA -0.083 54.265 54.840 -0.820 0.000 0.823 33 L CB 0.714 42.156 42.059 -1.028 0.000 1.236 33 L HN 0.202 nan 8.230 nan 0.000 0.415 34 H N 3.072 122.005 119.070 -0.230 0.000 2.834 34 H HA 0.447 5.003 4.556 -0.000 0.000 0.369 34 H C -1.535 173.648 175.328 -0.242 0.000 1.174 34 H CA -0.462 55.512 56.048 -0.123 0.000 1.165 34 H CB 1.614 31.309 29.762 -0.111 0.000 1.820 34 H HN 0.558 nan 8.280 nan 0.000 0.558 35 W N 0.751 122.085 121.300 0.057 0.000 2.785 35 W HA 0.458 5.118 4.660 -0.000 0.000 0.333 35 W C -1.110 175.399 176.519 -0.016 0.000 1.062 35 W CA -0.515 56.919 57.345 0.149 0.000 1.233 35 W CB 1.151 30.755 29.460 0.239 0.000 1.413 35 W HN 0.361 nan 8.180 nan 0.000 0.489 36 Y N 1.085 121.735 120.300 0.583 0.000 2.485 36 Y HA 0.415 4.965 4.550 -0.000 0.000 0.345 36 Y C 0.046 176.091 175.900 0.241 0.000 0.998 36 Y CA -1.337 57.013 58.100 0.417 0.000 1.059 36 Y CB 2.085 40.753 38.460 0.348 0.000 1.234 36 Y HN 0.282 nan 8.280 nan 0.000 0.461 37 Q N 2.587 122.413 119.800 0.043 0.000 2.282 37 Q HA 0.400 4.740 4.340 -0.000 0.000 0.260 37 Q C -1.510 174.319 176.000 -0.285 0.000 0.964 37 Q CA -0.818 54.656 55.803 -0.548 0.000 0.880 37 Q CB 1.861 29.732 28.738 -1.445 0.000 1.286 37 Q HN 0.816 nan 8.270 nan 0.000 0.445 38 Q N 3.289 122.915 119.800 -0.291 0.000 2.285 38 Q HA 0.369 4.709 4.340 -0.000 0.000 0.269 38 Q C -1.630 174.260 176.000 -0.184 0.000 1.030 38 Q CA -0.572 55.149 55.803 -0.136 0.000 0.788 38 Q CB 1.672 30.431 28.738 0.035 0.000 1.266 38 Q HN 0.493 nan 8.270 nan 0.000 0.438 39 K N 1.486 121.798 120.400 -0.146 0.000 2.138 39 K HA 0.312 4.632 4.320 -0.000 0.000 0.263 39 K C -0.403 176.163 176.600 -0.056 0.000 0.965 39 K CA -0.571 55.649 56.287 -0.111 0.000 0.868 39 K CB 1.469 33.907 32.500 -0.104 0.000 1.083 39 K HN 0.803 nan 8.250 nan 0.000 0.443 40 S N 1.454 117.133 115.700 -0.036 0.000 4.499 40 S HA -0.186 4.284 4.470 -0.000 0.000 0.536 40 S C 1.301 175.896 174.600 -0.009 0.000 0.899 40 S CA 0.324 58.518 58.200 -0.010 0.000 1.317 40 S CB -1.231 61.973 63.200 0.007 0.000 1.208 40 S HN 1.048 nan 8.310 nan 0.000 0.481 41 G N 2.672 111.467 108.800 -0.008 0.000 2.562 41 G HA2 -0.234 3.726 3.960 -0.000 0.000 0.241 41 G HA3 -0.234 3.726 3.960 -0.000 0.000 0.241 41 G C 0.618 175.503 174.900 -0.025 0.000 1.120 41 G CA 0.426 45.517 45.100 -0.015 0.000 0.673 41 G HN 2.019 nan 8.290 nan 0.000 0.519 42 A N 0.378 123.184 122.820 -0.023 0.000 2.532 42 A HA 0.502 4.822 4.320 -0.000 0.000 0.248 42 A C 1.108 178.674 177.584 -0.029 0.000 1.118 42 A CA 1.275 53.298 52.037 -0.022 0.000 0.805 42 A CB -0.083 18.905 19.000 -0.019 0.000 1.068 42 A HN 1.374 nan 8.150 nan 0.000 0.518 43 S N 1.696 117.384 115.700 -0.019 0.000 2.564 43 S HA 0.388 4.858 4.470 -0.000 0.000 0.278 43 S C -2.211 172.384 174.600 -0.008 0.000 1.333 43 S CA -0.559 57.628 58.200 -0.021 0.000 1.048 43 S CB 0.225 63.425 63.200 -0.001 0.000 0.900 43 S HN 0.554 nan 8.310 nan 0.000 0.505 44 P HA 0.151 nan 4.420 nan 0.000 0.268 44 P C -0.650 176.739 177.300 0.148 0.000 1.208 44 P CA -0.096 63.027 63.100 0.039 0.000 0.777 44 P CB 0.414 32.084 31.700 -0.050 0.000 0.875 45 K N 1.628 122.166 120.400 0.231 0.000 2.324 45 K HA 0.375 4.695 4.320 -0.000 0.000 0.253 45 K C -0.662 176.221 176.600 0.472 0.000 0.932 45 K CA -1.190 55.288 56.287 0.319 0.000 0.799 45 K CB 1.710 34.400 32.500 0.316 0.000 1.154 45 K HN 0.269 nan 8.250 nan 0.000 0.425 46 L N 3.007 124.470 121.223 0.399 0.000 2.513 46 L HA -0.040 4.300 4.340 -0.000 0.000 0.272 46 L C 0.387 177.429 176.870 0.286 0.000 1.187 46 L CA 0.943 55.872 54.840 0.149 0.000 0.895 46 L CB 0.011 42.105 42.059 0.058 0.000 1.147 46 L HN 0.777 nan 8.230 nan 0.000 0.483 47 W N 5.179 126.441 121.300 -0.064 0.000 3.517 47 W HA 0.319 4.979 4.660 -0.000 0.000 0.234 47 W C -0.104 176.417 176.519 0.002 0.000 0.972 47 W CA -0.222 57.108 57.345 -0.025 0.000 2.002 47 W CB 0.486 29.959 29.460 0.021 0.000 1.018 47 W HN 0.284 nan 8.180 nan 0.000 0.712 48 I N 1.361 122.077 120.570 0.244 0.000 2.498 48 I HA 0.223 4.393 4.170 -0.000 0.000 0.290 48 I C -1.062 175.208 176.117 0.256 0.000 1.032 48 I CA -1.198 60.196 61.300 0.156 0.000 1.073 48 I CB 1.895 40.007 38.000 0.188 0.000 1.251 48 I HN -0.115 nan 8.210 nan 0.000 0.426 49 Y N 1.967 122.352 120.300 0.141 0.000 2.524 49 Y HA 0.598 5.148 4.550 -0.000 0.000 0.344 49 Y C 0.477 176.542 175.900 0.275 0.000 1.012 49 Y CA -1.672 56.577 58.100 0.248 0.000 1.068 49 Y CB 1.494 39.956 38.460 0.002 0.000 1.249 49 Y HN 0.569 nan 8.280 nan 0.000 0.468 50 S N 2.303 118.316 115.700 0.522 0.000 3.524 50 S HA -0.268 4.202 4.470 -0.000 0.000 0.377 50 S C 0.823 175.458 174.600 0.058 0.000 0.949 50 S CA 1.310 59.628 58.200 0.197 0.000 1.264 50 S CB -2.018 61.330 63.200 0.246 0.000 0.918 50 S HN 1.202 nan 8.310 nan 0.000 0.517 51 T N -1.397 113.210 114.554 0.089 0.000 12.788 51 T HA -0.340 4.010 4.350 -0.000 0.000 0.415 51 T C 1.139 175.932 174.700 0.154 0.000 1.469 51 T CA 2.556 64.769 62.100 0.189 0.000 2.411 51 T CB -1.717 67.301 68.868 0.250 0.000 2.796 51 T HN 1.499 nan 8.240 nan 0.000 0.707 52 S N 0.170 115.878 115.700 0.013 0.000 2.787 52 S HA 0.281 4.751 4.470 -0.000 0.000 0.255 52 S C -0.087 174.416 174.600 -0.162 0.000 1.051 52 S CA -0.565 57.609 58.200 -0.044 0.000 1.124 52 S CB 0.416 63.599 63.200 -0.028 0.000 1.104 52 S HN 0.552 nan 8.310 nan 0.000 0.623 53 N N 2.587 121.080 118.700 -0.346 0.000 2.419 53 N HA 0.378 5.118 4.740 -0.000 0.000 0.264 53 N C -0.926 174.258 175.510 -0.543 0.000 1.031 53 N CA -0.204 52.483 53.050 -0.606 0.000 0.951 53 N CB 1.469 39.178 38.487 -1.297 0.000 1.101 53 N HN 0.366 nan 8.380 nan 0.000 0.488 54 L N 1.965 123.017 121.223 -0.286 0.000 2.367 54 L HA 0.273 4.613 4.340 -0.000 0.000 0.275 54 L C 1.185 178.005 176.870 -0.084 0.000 1.129 54 L CA -0.544 54.170 54.840 -0.209 0.000 0.839 54 L CB 0.549 42.495 42.059 -0.190 0.000 1.133 54 L HN 0.442 nan 8.230 nan 0.000 0.453 55 A N 3.169 125.953 122.820 -0.059 0.000 2.448 55 A HA 0.230 4.550 4.320 -0.000 0.000 0.239 55 A C 0.565 178.100 177.584 -0.081 0.000 1.080 55 A CA -0.287 51.771 52.037 0.035 0.000 0.779 55 A CB 0.127 19.127 19.000 0.000 0.000 1.026 55 A HN 0.730 nan 8.150 nan 0.000 0.499 56 S N -0.088 115.593 115.700 -0.031 0.000 2.552 56 S HA 0.392 4.862 4.470 -0.000 0.000 0.289 56 S C 1.497 176.040 174.600 -0.095 0.000 1.304 56 S CA 0.856 59.027 58.200 -0.049 0.000 1.063 56 S CB 0.441 63.628 63.200 -0.020 0.000 0.848 56 S HN 2.206 nan 8.310 nan 0.000 0.499 57 G N 1.486 110.229 108.800 -0.094 0.000 2.184 57 G HA2 -0.262 3.698 3.960 -0.000 0.000 0.264 57 G HA3 -0.262 3.698 3.960 -0.000 0.000 0.264 57 G C 0.175 174.952 174.900 -0.204 0.000 0.975 57 G CA 0.156 45.196 45.100 -0.100 0.000 0.642 57 G HN 0.728 nan 8.290 nan 0.000 0.536 58 V N 2.667 122.355 119.914 -0.377 0.000 2.555 58 V HA 0.394 4.514 4.120 -0.000 0.000 0.286 58 V C -1.125 174.812 176.094 -0.261 0.000 1.044 58 V CA -1.084 60.822 62.300 -0.656 0.000 1.026 58 V CB 1.137 32.278 31.823 -1.137 0.000 0.981 58 V HN 0.190 nan 8.190 nan 0.000 0.480 59 P HA 0.180 nan 4.420 nan 0.000 0.271 59 P C 0.464 177.843 177.300 0.132 0.000 1.218 59 P CA -0.236 62.929 63.100 0.108 0.000 0.780 59 P CB 0.756 32.602 31.700 0.243 0.000 0.901 60 A N 3.550 126.400 122.820 0.051 0.000 2.172 60 A HA -0.181 4.139 4.320 -0.000 0.000 0.216 60 A C 1.912 179.501 177.584 0.009 0.000 1.154 60 A CA 0.989 53.038 52.037 0.020 0.000 0.701 60 A CB -0.883 18.113 19.000 -0.006 0.000 0.789 60 A HN 0.673 nan 8.150 nan 0.000 0.465 61 R N -1.552 118.946 120.500 -0.003 0.000 2.237 61 R HA 0.001 4.341 4.340 -0.000 0.000 0.219 61 R C -0.395 175.767 176.300 -0.230 0.000 1.080 61 R CA 0.422 56.442 56.100 -0.133 0.000 0.995 61 R CB -0.496 29.682 30.300 -0.202 0.000 0.875 61 R HN 0.346 nan 8.270 nan 0.000 0.462 62 F N 1.922 121.839 119.950 -0.055 0.000 2.384 62 F HA 0.274 4.801 4.527 -0.000 0.000 0.338 62 F C 0.703 176.434 175.800 -0.114 0.000 1.103 62 F CA -0.134 57.820 58.000 -0.077 0.000 1.157 62 F CB 1.535 40.505 39.000 -0.050 0.000 1.167 62 F HN 0.106 nan 8.300 nan 0.000 0.529 63 S N 0.674 116.396 115.700 0.038 0.000 2.607 63 S HA 0.931 5.401 4.470 -0.000 0.000 0.273 63 S C -0.737 173.818 174.600 -0.075 0.000 1.148 63 S CA -0.786 57.398 58.200 -0.026 0.000 0.833 63 S CB 1.719 64.890 63.200 -0.048 0.000 1.130 63 S HN 0.957 nan 8.310 nan 0.000 0.470 64 G N -0.016 108.748 108.800 -0.059 0.000 2.574 64 G HA2 0.775 4.735 3.960 -0.000 0.000 0.299 64 G HA3 0.775 4.735 3.960 -0.000 0.000 0.299 64 G C -0.812 174.112 174.900 0.040 0.000 1.298 64 G CA -0.364 44.713 45.100 -0.039 0.000 0.952 64 G HN 1.670 nan 8.290 nan 0.000 0.477 65 S N -1.066 114.694 115.700 0.101 0.000 2.656 65 S HA 0.967 5.437 4.470 -0.000 0.000 0.273 65 S C -0.097 174.574 174.600 0.118 0.000 1.168 65 S CA 0.127 58.378 58.200 0.086 0.000 0.817 65 S CB 1.682 64.889 63.200 0.012 0.000 1.146 65 S HN 2.663 nan 8.310 nan 0.000 0.475 66 G N -0.061 108.709 108.800 -0.050 0.000 2.353 66 G HA2 0.498 4.458 3.960 -0.000 0.000 0.424 66 G HA3 0.498 4.458 3.960 -0.000 0.000 0.424 66 G C -0.656 173.856 174.900 -0.647 0.000 1.320 66 G CA 0.276 45.141 45.100 -0.390 0.000 0.995 66 G HN 2.446 nan 8.290 nan 0.000 0.580 67 S N -1.807 113.283 115.700 -1.017 0.000 2.627 67 S HA 0.875 5.345 4.470 -0.000 0.000 0.268 67 S C 1.158 175.483 174.600 -0.458 0.000 1.130 67 S CA 0.716 58.559 58.200 -0.594 0.000 0.819 67 S CB 1.116 64.184 63.200 -0.220 0.000 1.100 67 S HN 3.056 nan 8.310 nan 0.000 0.465 68 G N 1.633 110.374 108.800 -0.098 0.000 2.815 68 G HA2 -0.359 3.601 3.960 -0.000 0.000 0.326 68 G HA3 -0.359 3.601 3.960 -0.000 0.000 0.326 68 G C 0.861 175.825 174.900 0.106 0.000 1.191 68 G CA 1.821 46.922 45.100 0.001 0.000 0.965 68 G HN 2.365 nan 8.290 nan 0.000 0.564 69 T N -3.041 111.535 114.554 0.037 0.000 3.091 69 T HA 0.622 4.972 4.350 -0.000 0.000 0.277 69 T C 0.410 175.172 174.700 0.105 0.000 0.996 69 T CA 1.254 63.419 62.100 0.110 0.000 0.897 69 T CB 0.638 69.541 68.868 0.059 0.000 1.109 69 T HN 1.575 nan 8.240 nan 0.000 0.534 70 S N 0.540 116.206 115.700 -0.058 0.000 2.756 70 S HA 0.709 5.179 4.470 -0.000 0.000 0.303 70 S C -1.756 172.701 174.600 -0.238 0.000 1.135 70 S CA -0.588 57.581 58.200 -0.051 0.000 1.066 70 S CB 0.562 63.726 63.200 -0.060 0.000 1.008 70 S HN 0.363 nan 8.310 nan 0.000 0.482 71 Y N 1.676 122.046 120.300 0.116 0.000 2.605 71 Y HA 0.751 5.301 4.550 -0.000 0.000 0.343 71 Y C 0.377 176.457 175.900 0.300 0.000 1.036 71 Y CA -0.514 57.704 58.100 0.196 0.000 1.065 71 Y CB 2.426 41.017 38.460 0.219 0.000 1.288 71 Y HN 0.766 nan 8.280 nan 0.000 0.481 72 S N 1.000 116.989 115.700 0.482 0.000 2.588 72 S HA 0.738 5.207 4.470 -0.000 0.000 0.269 72 S C -2.079 172.495 174.600 -0.043 0.000 1.157 72 S CA -0.926 57.442 58.200 0.280 0.000 0.824 72 S CB 1.790 65.049 63.200 0.099 0.000 1.126 72 S HN 0.788 nan 8.310 nan 0.000 0.464 73 L N 1.161 122.091 121.223 -0.488 0.000 2.362 73 L HA 0.815 5.155 4.340 -0.000 0.000 0.275 73 L C -1.243 175.396 176.870 -0.385 0.000 0.998 73 L CA -0.035 54.368 54.840 -0.728 0.000 0.820 73 L CB 2.105 43.281 42.059 -1.473 0.000 1.270 73 L HN 0.934 nan 8.230 nan 0.000 0.415 74 T N 5.616 120.017 114.554 -0.256 0.000 2.863 74 T HA 0.596 4.946 4.350 -0.000 0.000 0.285 74 T C -0.523 174.033 174.700 -0.240 0.000 1.009 74 T CA -0.275 61.702 62.100 -0.205 0.000 0.989 74 T CB 1.495 70.277 68.868 -0.142 0.000 1.004 74 T HN 0.399 nan 8.240 nan 0.000 0.455 75 I N 2.532 122.918 120.570 -0.306 0.000 2.382 75 I HA 0.224 4.394 4.170 -0.000 0.000 0.286 75 I C 1.543 177.486 176.117 -0.290 0.000 1.002 75 I CA -0.665 60.365 61.300 -0.451 0.000 1.135 75 I CB 1.887 39.519 38.000 -0.613 0.000 1.288 75 I HN 0.768 nan 8.210 nan 0.000 0.448 76 S N 3.618 119.170 115.700 -0.245 0.000 2.382 76 S HA -0.079 4.391 4.470 -0.000 0.000 0.228 76 S C 0.767 175.283 174.600 -0.141 0.000 1.027 76 S CA 0.836 58.941 58.200 -0.159 0.000 0.991 76 S CB -0.183 62.942 63.200 -0.124 0.000 0.823 76 S HN 0.736 nan 8.310 nan 0.000 0.469 77 S N 0.516 116.118 115.700 -0.163 0.000 2.680 77 S HA 0.558 5.028 4.470 -0.000 0.000 0.262 77 S C -0.774 173.740 174.600 -0.144 0.000 1.138 77 S CA -0.921 57.204 58.200 -0.125 0.000 1.072 77 S CB 1.023 64.170 63.200 -0.088 0.000 1.097 77 S HN 0.153 nan 8.310 nan 0.000 0.468 78 V N 3.548 123.381 119.914 -0.134 0.000 2.763 78 V HA 0.174 4.294 4.120 -0.000 0.000 0.306 78 V C 0.580 176.631 176.094 -0.071 0.000 1.059 78 V CA 0.534 62.761 62.300 -0.122 0.000 1.138 78 V CB 0.436 32.206 31.823 -0.089 0.000 0.940 78 V HN 0.903 nan 8.190 nan 0.000 0.489 79 E N 2.430 122.607 120.200 -0.038 0.000 2.263 79 E HA 0.561 4.911 4.350 -0.000 0.000 0.264 79 E C 0.939 177.549 176.600 0.017 0.000 0.923 79 E CA -0.309 56.089 56.400 -0.003 0.000 0.802 79 E CB 1.836 31.551 29.700 0.025 0.000 1.228 79 E HN 0.625 nan 8.360 nan 0.000 0.417 80 A N 1.841 124.662 122.820 0.000 0.000 1.927 80 A HA -0.300 4.020 4.320 -0.000 0.000 0.220 80 A C 1.874 179.471 177.584 0.021 0.000 1.185 80 A CA 2.408 54.439 52.037 -0.009 0.000 0.639 80 A CB -0.842 18.139 19.000 -0.032 0.000 0.820 80 A HN 0.804 nan 8.150 nan 0.000 0.451 81 E N -0.629 119.605 120.200 0.055 0.000 2.409 81 E HA -0.170 4.180 4.350 -0.000 0.000 0.198 81 E C 0.286 176.969 176.600 0.138 0.000 1.024 81 E CA 1.044 57.495 56.400 0.085 0.000 0.861 81 E CB -0.316 29.450 29.700 0.111 0.000 0.788 81 E HN 0.508 nan 8.360 nan 0.000 0.521 82 D N 1.495 122.003 120.400 0.180 0.000 2.363 82 D HA 0.059 4.699 4.640 -0.000 0.000 0.226 82 D C 0.233 176.672 176.300 0.232 0.000 1.020 82 D CA 0.621 54.802 54.000 0.303 0.000 0.892 82 D CB 0.094 41.072 40.800 0.297 0.000 0.900 82 D HN 0.310 nan 8.370 nan 0.000 0.531 83 A N 0.789 123.673 122.820 0.106 0.000 2.496 83 A HA 0.463 4.783 4.320 -0.000 0.000 0.278 83 A C 0.442 178.022 177.584 -0.007 0.000 1.137 83 A CA 0.428 52.501 52.037 0.061 0.000 0.805 83 A CB -0.264 18.740 19.000 0.008 0.000 1.077 83 A HN 0.200 nan 8.150 nan 0.000 0.513 84 A N 2.419 125.221 122.820 -0.030 0.000 2.511 84 A HA 0.779 5.099 4.320 -0.000 0.000 0.293 84 A C -0.282 177.139 177.584 -0.273 0.000 1.098 84 A CA -0.458 51.423 52.037 -0.260 0.000 0.643 84 A CB 0.432 19.063 19.000 -0.615 0.000 1.302 84 A HN 0.767 nan 8.150 nan 0.000 0.446 85 T N 1.014 115.346 114.554 -0.371 0.000 2.794 85 T HA 0.620 4.970 4.350 -0.000 0.000 0.280 85 T C -1.466 172.916 174.700 -0.531 0.000 0.987 85 T CA 0.302 62.200 62.100 -0.338 0.000 0.993 85 T CB 0.312 69.010 68.868 -0.283 0.000 0.939 85 T HN 0.344 nan 8.240 nan 0.000 0.449 86 Y N 1.836 122.032 120.300 -0.173 0.000 2.328 86 Y HA 0.504 5.054 4.550 -0.000 0.000 0.337 86 Y C -0.581 175.340 175.900 0.035 0.000 0.966 86 Y CA -1.052 57.069 58.100 0.036 0.000 1.136 86 Y CB 1.046 39.602 38.460 0.159 0.000 1.170 86 Y HN 0.587 nan 8.280 nan 0.000 0.470 87 Y N 2.106 122.677 120.300 0.451 0.000 2.364 87 Y HA 0.491 5.041 4.550 -0.000 0.000 0.340 87 Y C 0.324 176.405 175.900 0.302 0.000 0.975 87 Y CA -1.389 56.923 58.100 0.354 0.000 1.089 87 Y CB 1.136 39.776 38.460 0.301 0.000 1.192 87 Y HN 0.727 nan 8.280 nan 0.000 0.454 88 c N 2.297 120.909 118.600 0.021 0.000 2.443 88 c HA 0.745 5.315 4.570 -0.000 0.000 0.369 88 c C -0.377 173.669 174.090 -0.074 0.000 1.241 88 c CA -0.577 55.444 56.329 -0.514 0.000 2.413 88 c CB 1.144 42.928 42.510 -1.210 0.000 2.451 88 c HN 0.855 nan 8.230 nan 0.000 0.595 89 Q N 1.484 121.167 119.800 -0.194 0.000 2.340 89 Q HA 0.531 4.871 4.340 -0.000 0.000 0.276 89 Q C -1.646 174.170 176.000 -0.307 0.000 1.048 89 Q CA -0.030 55.627 55.803 -0.242 0.000 0.832 89 Q CB 2.475 31.089 28.738 -0.206 0.000 1.373 89 Q HN 1.028 nan 8.270 nan 0.000 0.409 90 Q N 2.013 121.631 119.800 -0.304 0.000 2.451 90 Q HA 0.614 4.954 4.340 -0.000 0.000 0.281 90 Q C -1.930 173.966 176.000 -0.172 0.000 1.099 90 Q CA -0.776 54.870 55.803 -0.262 0.000 0.806 90 Q CB 2.009 30.616 28.738 -0.219 0.000 1.419 90 Q HN 0.554 nan 8.270 nan 0.000 0.427 91 Y N 0.736 120.879 120.300 -0.262 0.000 2.406 91 Y HA 0.633 5.183 4.550 -0.000 0.000 0.340 91 Y C -1.033 174.794 175.900 -0.121 0.000 0.975 91 Y CA -0.342 57.633 58.100 -0.208 0.000 1.056 91 Y CB 2.325 40.566 38.460 -0.365 0.000 1.210 91 Y HN 0.872 nan 8.280 nan 0.000 0.448 92 S N 3.396 118.647 115.700 -0.749 0.000 2.701 92 S HA 0.619 5.089 4.470 -0.000 0.000 0.228 92 S C 0.026 174.190 174.600 -0.727 0.000 0.948 92 S CA -0.283 57.568 58.200 -0.582 0.000 1.129 92 S CB -0.092 62.968 63.200 -0.234 0.000 1.352 92 S HN 1.885 nan 8.310 nan 0.000 0.446 93 G N 0.839 108.770 108.800 -1.448 0.000 2.730 93 G HA2 -0.073 3.887 3.960 -0.000 0.000 0.686 93 G HA3 -0.073 3.887 3.960 -0.000 0.000 0.686 93 G C -0.880 173.652 174.900 -0.612 0.000 1.343 93 G CA -1.022 43.551 45.100 -0.879 0.000 0.826 93 G HN 0.403 nan 8.290 nan 0.000 0.582 94 Y N 1.135 121.428 120.300 -0.012 0.000 2.300 94 Y HA 0.566 5.116 4.550 -0.000 0.000 0.328 94 Y C -0.340 175.566 175.900 0.010 0.000 1.270 94 Y CA -0.875 57.273 58.100 0.081 0.000 1.352 94 Y CB 0.214 38.714 38.460 0.067 0.000 1.286 94 Y HN 0.633 nan 8.280 nan 0.000 0.536 95 P HA 0.135 nan 4.420 nan 0.000 0.278 95 P C -1.289 176.213 177.300 0.336 0.000 1.258 95 P CA -0.480 62.774 63.100 0.257 0.000 0.811 95 P CB 0.633 32.406 31.700 0.121 0.000 1.063 96 Y N 0.383 120.803 120.300 0.200 0.000 2.597 96 Y HA 0.226 4.776 4.550 -0.000 0.000 0.336 96 Y C 1.566 177.428 175.900 -0.063 0.000 1.216 96 Y CA -0.272 57.849 58.100 0.034 0.000 1.463 96 Y CB -0.367 38.063 38.460 -0.050 0.000 1.303 96 Y HN 0.362 nan 8.280 nan 0.000 0.576 97 T N 0.361 114.916 114.554 0.002 0.000 2.907 97 T HA 0.783 5.133 4.350 -0.000 0.000 0.292 97 T C -0.997 173.579 174.700 -0.207 0.000 1.043 97 T CA -0.830 61.255 62.100 -0.026 0.000 1.003 97 T CB 1.344 70.228 68.868 0.027 0.000 1.084 97 T HN 0.186 nan 8.240 nan 0.000 0.483 98 F N 0.345 120.317 119.950 0.036 0.000 2.492 98 F HA 0.682 5.209 4.527 0.000 0.000 0.327 98 F C 1.279 177.116 175.800 0.061 0.000 1.079 98 F CA -0.587 57.433 58.000 0.033 0.000 0.967 98 F CB 1.696 40.685 39.000 -0.020 0.000 1.169 98 F HN 1.018 nan 8.300 nan 0.000 0.472 99 G N 0.229 109.192 108.800 0.272 0.000 2.667 99 G HA2 0.348 4.308 3.960 -0.000 0.000 0.250 99 G HA3 0.348 4.308 3.960 -0.000 0.000 0.250 99 G C 0.986 176.075 174.900 0.316 0.000 1.212 99 G CA -0.228 44.998 45.100 0.211 0.000 0.874 99 G HN 0.954 nan 8.290 nan 0.000 0.561 100 G N -1.280 107.650 108.800 0.217 0.000 2.776 100 G HA2 0.478 4.438 3.960 -0.000 0.000 0.209 100 G HA3 0.478 4.438 3.960 -0.000 0.000 0.209 100 G C 0.971 175.974 174.900 0.171 0.000 1.145 100 G CA 0.933 46.162 45.100 0.215 0.000 0.791 100 G HN 1.961 nan 8.290 nan 0.000 0.530 101 G N -1.763 107.073 108.800 0.060 0.000 2.712 101 G HA2 0.110 4.069 3.960 -0.000 0.000 0.686 101 G HA3 0.110 4.069 3.960 -0.000 0.000 0.686 101 G C -0.576 174.269 174.900 -0.091 0.000 1.181 101 G CA -0.395 44.511 45.100 -0.323 0.000 0.762 101 G HN 0.531 nan 8.290 nan 0.000 0.641 102 T N 1.876 116.410 114.554 -0.033 0.000 2.786 102 T HA 0.520 4.870 4.350 -0.000 0.000 0.283 102 T C 0.322 175.062 174.700 0.067 0.000 0.992 102 T CA -0.506 61.635 62.100 0.068 0.000 0.954 102 T CB 1.413 70.376 68.868 0.158 0.000 0.934 102 T HN 0.718 nan 8.240 nan 0.000 0.440 103 K N 3.924 124.347 120.400 0.038 0.000 2.262 103 K HA 0.449 4.769 4.320 -0.000 0.000 0.282 103 K C -0.731 175.928 176.600 0.098 0.000 1.066 103 K CA -0.753 55.560 56.287 0.045 0.000 0.901 103 K CB 0.435 32.945 32.500 0.017 0.000 1.089 103 K HN 0.361 nan 8.250 nan 0.000 0.476 104 L N 4.726 126.041 121.223 0.153 0.000 2.257 104 L HA 0.300 4.640 4.340 -0.000 0.000 0.290 104 L C -0.948 175.995 176.870 0.121 0.000 1.044 104 L CA 0.240 55.172 54.840 0.153 0.000 0.810 104 L CB 1.004 43.203 42.059 0.234 0.000 1.193 104 L HN 0.663 nan 8.230 nan 0.000 0.425 105 E N 5.523 125.787 120.200 0.108 0.000 2.202 105 E HA 0.451 4.801 4.350 -0.000 0.000 0.272 105 E C -0.942 175.722 176.600 0.106 0.000 0.951 105 E CA -0.953 55.524 56.400 0.128 0.000 0.813 105 E CB 2.105 31.907 29.700 0.170 0.000 1.151 105 E HN 0.403 nan 8.360 nan 0.000 0.398 106 I N 2.151 122.774 120.570 0.088 0.000 2.359 106 I HA 0.250 4.420 4.170 -0.000 0.000 0.294 106 I C 0.131 176.254 176.117 0.011 0.000 0.987 106 I CA -0.741 60.572 61.300 0.022 0.000 1.225 106 I CB 1.026 39.004 38.000 -0.037 0.000 1.366 106 I HN 0.348 nan 8.210 nan 0.000 0.466 107 K N 6.293 126.682 120.400 -0.018 0.000 2.143 107 K HA 0.631 4.951 4.320 -0.000 0.000 0.272 107 K C -0.162 176.267 176.600 -0.285 0.000 1.001 107 K CA -0.529 55.723 56.287 -0.058 0.000 0.915 107 K CB 1.633 34.163 32.500 0.050 0.000 1.047 107 K HN 0.647 nan 8.250 nan 0.000 0.458 108 R N 0.263 120.390 120.500 -0.620 0.000 2.810 108 R HA 0.684 5.024 4.340 -0.000 0.000 0.266 108 R C -1.227 174.896 176.300 -0.295 0.000 1.061 108 R CA -1.179 54.639 56.100 -0.470 0.000 0.943 108 R CB 0.689 30.663 30.300 -0.544 0.000 1.237 108 R HN 0.502 nan 8.270 nan 0.000 0.459 109 A N 0.914 123.657 122.820 -0.129 0.000 2.425 109 A HA 0.211 4.531 4.320 -0.000 0.000 0.242 109 A C -0.644 177.006 177.584 0.110 0.000 1.077 109 A CA -0.178 51.862 52.037 0.006 0.000 0.781 109 A CB -0.184 18.820 19.000 0.007 0.000 1.020 109 A HN 0.660 nan 8.150 nan 0.000 0.494 110 D N 0.415 120.918 120.400 0.170 0.000 2.443 110 D HA 0.439 5.079 4.640 -0.000 0.000 0.239 110 D C 0.088 176.505 176.300 0.193 0.000 1.136 110 D CA 1.424 55.550 54.000 0.209 0.000 0.879 110 D CB 0.833 41.660 40.800 0.046 0.000 1.195 110 D HN 0.744 nan 8.370 nan 0.000 0.443 111 A N 1.160 124.151 122.820 0.284 0.000 2.381 111 A HA 0.682 5.002 4.320 -0.000 0.000 0.299 111 A C -0.316 177.503 177.584 0.391 0.000 1.049 111 A CA -0.754 51.450 52.037 0.279 0.000 0.715 111 A CB 1.346 20.496 19.000 0.249 0.000 1.222 111 A HN 0.567 nan 8.150 nan 0.000 0.428 112 A N 4.082 127.090 122.820 0.313 0.000 2.462 112 A HA 0.641 4.961 4.320 -0.000 0.000 0.243 112 A C -2.169 175.550 177.584 0.225 0.000 1.076 112 A CA -1.025 51.165 52.037 0.256 0.000 0.773 112 A CB -0.440 18.648 19.000 0.146 0.000 1.010 112 A HN 0.596 nan 8.150 nan 0.000 0.493 113 P HA 0.174 nan 4.420 nan 0.000 0.275 113 P C -0.387 176.985 177.300 0.120 0.000 1.228 113 P CA -0.015 63.214 63.100 0.215 0.000 0.786 113 P CB 0.435 32.191 31.700 0.094 0.000 0.927 114 T N 1.914 116.553 114.554 0.141 0.000 2.727 114 T HA 0.231 4.581 4.350 -0.000 0.000 0.295 114 T C 0.271 175.030 174.700 0.098 0.000 0.915 114 T CA -0.151 62.008 62.100 0.098 0.000 1.066 114 T CB -0.098 68.830 68.868 0.101 0.000 0.891 114 T HN 0.084 nan 8.240 nan 0.000 0.516 115 V N 4.026 123.964 119.914 0.041 0.000 2.394 115 V HA 0.492 4.612 4.120 -0.000 0.000 0.282 115 V C 0.179 176.265 176.094 -0.014 0.000 1.031 115 V CA -0.558 61.746 62.300 0.007 0.000 0.881 115 V CB 1.632 33.412 31.823 -0.072 0.000 0.982 115 V HN 0.906 nan 8.190 nan 0.000 0.451 116 S N 5.171 120.868 115.700 -0.005 0.000 2.521 116 S HA 0.675 5.145 4.470 -0.000 0.000 0.295 116 S C -0.624 173.730 174.600 -0.411 0.000 1.098 116 S CA -0.414 57.677 58.200 -0.182 0.000 0.999 116 S CB 1.872 65.059 63.200 -0.022 0.000 1.034 116 S HN 0.656 nan 8.310 nan 0.000 0.483 117 I N 2.832 123.056 120.570 -0.576 0.000 2.530 117 I HA 0.644 4.814 4.170 -0.000 0.000 0.297 117 I C -1.839 173.817 176.117 -0.768 0.000 1.011 117 I CA -1.077 59.968 61.300 -0.425 0.000 1.107 117 I CB 1.037 39.023 38.000 -0.025 0.000 1.285 117 I HN 0.549 nan 8.210 nan 0.000 0.436 118 F N 7.090 127.018 119.950 -0.038 0.000 2.547 118 F HA 0.528 5.055 4.527 -0.000 0.000 0.316 118 F C -2.214 173.388 175.800 -0.330 0.000 1.121 118 F CA -2.193 55.684 58.000 -0.206 0.000 0.911 118 F CB 1.482 40.361 39.000 -0.201 0.000 1.179 118 F HN 0.241 nan 8.300 nan 0.000 0.443 119 P HA 0.204 nan 4.420 nan 0.000 0.274 119 P C -2.698 174.429 177.300 -0.290 0.000 1.237 119 P CA -1.536 61.194 63.100 -0.616 0.000 0.793 119 P CB 0.102 31.355 31.700 -0.745 0.000 0.977 120 P HA -0.024 nan 4.420 nan 0.000 0.264 120 P C 0.385 177.543 177.300 -0.238 0.000 1.183 120 P CA 0.498 63.376 63.100 -0.371 0.000 0.763 120 P CB 0.006 31.308 31.700 -0.663 0.000 0.807 121 S N 1.059 116.659 115.700 -0.168 0.000 2.593 121 S HA 0.072 4.542 4.470 -0.000 0.000 0.269 121 S C 1.548 176.095 174.600 -0.087 0.000 1.334 121 S CA 0.190 58.324 58.200 -0.109 0.000 1.015 121 S CB 0.428 63.574 63.200 -0.090 0.000 0.912 121 S HN 0.506 nan 8.310 nan 0.000 0.541 122 S N 0.966 116.636 115.700 -0.051 0.000 2.399 122 S HA -0.176 4.294 4.470 -0.000 0.000 0.231 122 S C 1.335 175.916 174.600 -0.031 0.000 1.022 122 S CA 1.206 59.390 58.200 -0.027 0.000 0.983 122 S CB -0.781 62.414 63.200 -0.010 0.000 0.803 122 S HN 0.794 nan 8.310 nan 0.000 0.480 123 E N 1.562 121.739 120.200 -0.039 0.000 2.023 123 E HA -0.178 4.172 4.350 -0.000 0.000 0.196 123 E C 2.302 178.875 176.600 -0.045 0.000 1.003 123 E CA 1.644 58.022 56.400 -0.037 0.000 0.809 123 E CB -0.449 29.228 29.700 -0.039 0.000 0.755 123 E HN 0.740 nan 8.360 nan 0.000 0.449 124 Q N 0.254 120.015 119.800 -0.065 0.000 2.096 124 Q HA -0.180 4.160 4.340 -0.000 0.000 0.204 124 Q C 2.178 178.136 176.000 -0.069 0.000 0.982 124 Q CA 1.213 56.971 55.803 -0.075 0.000 0.850 124 Q CB -0.124 28.549 28.738 -0.108 0.000 0.901 124 Q HN 0.298 nan 8.270 nan 0.000 0.422 125 L N 0.442 121.622 121.223 -0.071 0.000 2.079 125 L HA -0.205 4.135 4.340 -0.000 0.000 0.210 125 L C 2.763 179.626 176.870 -0.013 0.000 1.081 125 L CA 1.718 56.535 54.840 -0.039 0.000 0.752 125 L CB -1.110 40.944 42.059 -0.009 0.000 0.896 125 L HN 0.470 nan 8.230 nan 0.000 0.433 126 T N -4.052 110.494 114.554 -0.014 0.000 2.822 126 T HA -0.175 4.175 4.350 -0.000 0.000 0.270 126 T C 1.666 176.361 174.700 -0.009 0.000 1.064 126 T CA 1.719 63.814 62.100 -0.007 0.000 1.131 126 T CB -0.371 68.491 68.868 -0.009 0.000 0.858 126 T HN 0.262 nan 8.240 nan 0.000 0.483 127 S N 0.292 115.982 115.700 -0.017 0.000 2.575 127 S HA 0.471 4.941 4.470 -0.000 0.000 0.215 127 S C 1.651 176.242 174.600 -0.014 0.000 0.966 127 S CA 0.149 58.339 58.200 -0.016 0.000 0.911 127 S CB 0.016 63.202 63.200 -0.024 0.000 0.780 127 S HN 1.055 nan 8.310 nan 0.000 0.514 128 G N 1.052 109.846 108.800 -0.010 0.000 2.143 128 G HA2 -0.138 3.822 3.960 -0.000 0.000 0.249 128 G HA3 -0.138 3.822 3.960 -0.000 0.000 0.249 128 G C 0.186 175.080 174.900 -0.010 0.000 0.981 128 G CA -0.210 44.889 45.100 -0.002 0.000 0.665 128 G HN 0.843 nan 8.290 nan 0.000 0.528 129 G N -1.193 107.588 108.800 -0.032 0.000 2.511 129 G HA2 0.922 4.882 3.960 -0.000 0.000 0.318 129 G HA3 0.922 4.882 3.960 -0.000 0.000 0.318 129 G C -0.444 174.396 174.900 -0.100 0.000 1.210 129 G CA -0.163 44.906 45.100 -0.053 0.000 0.969 129 G HN 1.693 nan 8.290 nan 0.000 0.484 130 A N 0.362 123.101 122.820 -0.136 0.000 2.530 130 A HA 0.681 5.001 4.320 -0.000 0.000 0.279 130 A C -0.461 176.958 177.584 -0.274 0.000 1.109 130 A CA -0.428 51.444 52.037 -0.274 0.000 0.763 130 A CB 1.228 20.036 19.000 -0.320 0.000 1.257 130 A HN 0.696 nan 8.150 nan 0.000 0.424 131 S N 1.303 116.837 115.700 -0.277 0.000 2.474 131 S HA 0.519 4.989 4.470 -0.000 0.000 0.321 131 S C -0.133 174.323 174.600 -0.239 0.000 1.080 131 S CA -0.422 57.640 58.200 -0.230 0.000 1.106 131 S CB 1.181 64.284 63.200 -0.162 0.000 0.984 131 S HN 0.647 nan 8.310 nan 0.000 0.464 132 V N 4.477 124.243 119.914 -0.246 0.000 2.383 132 V HA 0.436 4.556 4.120 -0.000 0.000 0.275 132 V C -0.011 176.102 176.094 0.032 0.000 1.036 132 V CA -0.630 61.618 62.300 -0.087 0.000 0.889 132 V CB 1.215 33.008 31.823 -0.050 0.000 0.985 132 V HN 0.603 nan 8.190 nan 0.000 0.459 133 V N 4.066 124.084 119.914 0.173 0.000 2.513 133 V HA 0.454 4.574 4.120 -0.000 0.000 0.299 133 V C -0.167 176.070 176.094 0.239 0.000 1.035 133 V CA -0.447 61.935 62.300 0.137 0.000 0.889 133 V CB 1.805 33.552 31.823 -0.127 0.000 0.988 133 V HN 1.017 nan 8.190 nan 0.000 0.440 134 c N 6.278 124.980 118.600 0.171 0.000 2.364 134 c HA 0.724 5.294 4.570 -0.000 0.000 0.324 134 c C -0.810 173.267 174.090 -0.021 0.000 1.234 134 c CA -0.700 55.628 56.329 -0.001 0.000 1.417 134 c CB -0.121 42.282 42.510 -0.178 0.000 2.101 134 c HN 0.663 nan 8.230 nan 0.000 0.466 135 F N 5.699 125.763 119.950 0.191 0.000 2.404 135 F HA 0.674 5.201 4.527 0.000 0.000 0.339 135 F C 0.015 175.857 175.800 0.070 0.000 1.105 135 F CA -0.984 57.102 58.000 0.144 0.000 1.087 135 F CB 1.226 40.356 39.000 0.217 0.000 1.143 135 F HN 0.261 nan 8.300 nan 0.000 0.491 136 L N 4.645 126.034 121.223 0.275 0.000 2.353 136 L HA 0.409 4.749 4.340 -0.000 0.000 0.270 136 L C -0.672 176.435 176.870 0.395 0.000 1.003 136 L CA -0.330 54.629 54.840 0.197 0.000 0.862 136 L CB 0.619 42.668 42.059 -0.016 0.000 1.221 136 L HN 0.426 nan 8.230 nan 0.000 0.430 137 N N 2.994 121.888 118.700 0.324 0.000 2.361 137 N HA 0.403 5.143 4.740 -0.000 0.000 0.302 137 N C -0.310 175.348 175.510 0.246 0.000 1.074 137 N CA -0.547 52.651 53.050 0.246 0.000 0.850 137 N CB 1.540 40.105 38.487 0.130 0.000 1.228 137 N HN 0.393 nan 8.380 nan 0.000 0.491 138 N N 0.844 119.616 118.700 0.119 0.000 2.696 138 N HA -0.205 4.534 4.740 -0.000 0.000 0.256 138 N C -1.013 174.604 175.510 0.178 0.000 1.031 138 N CA 0.613 53.701 53.050 0.064 0.000 0.730 138 N CB -1.287 37.236 38.487 0.059 0.000 0.894 138 N HN 0.443 nan 8.380 nan 0.000 0.544 139 F N -0.937 119.144 119.950 0.218 0.000 2.557 139 F HA 0.823 5.350 4.527 0.000 0.000 0.336 139 F C -0.388 175.659 175.800 0.412 0.000 1.058 139 F CA -1.281 56.886 58.000 0.279 0.000 0.988 139 F CB 1.076 40.227 39.000 0.252 0.000 1.275 139 F HN 0.025 nan 8.300 nan 0.000 0.488 140 Y N 1.271 121.865 120.300 0.490 0.000 2.482 140 Y HA 0.556 5.106 4.550 -0.000 0.000 0.334 140 Y C -3.027 173.051 175.900 0.297 0.000 1.091 140 Y CA -2.342 55.980 58.100 0.370 0.000 1.027 140 Y CB 2.381 40.961 38.460 0.200 0.000 1.306 140 Y HN 0.462 nan 8.280 nan 0.000 0.446 141 P HA 0.253 nan 4.420 nan 0.000 0.289 141 P C 0.015 177.240 177.300 -0.126 0.000 1.299 141 P CA -0.353 62.199 63.100 -0.913 0.000 0.766 141 P CB 1.024 32.285 31.700 -0.732 0.000 1.226 142 K N -0.307 119.888 120.400 -0.341 0.000 2.211 142 K HA -0.111 4.209 4.320 -0.000 0.000 0.203 142 K C 0.025 176.703 176.600 0.131 0.000 1.050 142 K CA 1.017 57.146 56.287 -0.264 0.000 0.945 142 K CB -0.541 31.352 32.500 -1.011 0.000 0.732 142 K HN 0.322 nan 8.250 nan 0.000 0.451 143 D N 1.552 121.942 120.400 -0.016 0.000 2.836 143 D HA -0.060 4.580 4.640 -0.000 0.000 0.221 143 D C -0.575 175.791 176.300 0.110 0.000 1.062 143 D CA 0.552 54.566 54.000 0.024 0.000 1.264 143 D CB -0.551 40.229 40.800 -0.033 0.000 1.161 143 D HN 0.173 nan 8.370 nan 0.000 0.451 144 I N 0.857 121.523 120.570 0.160 0.000 2.437 144 I HA 0.183 4.353 4.170 -0.000 0.000 0.298 144 I C -0.201 175.938 176.117 0.037 0.000 0.984 144 I CA -0.633 60.645 61.300 -0.036 0.000 1.214 144 I CB 0.984 38.664 38.000 -0.534 0.000 1.365 144 I HN -0.083 nan 8.210 nan 0.000 0.469 145 N N 5.886 124.562 118.700 -0.041 0.000 2.399 145 N HA 0.457 5.197 4.740 -0.000 0.000 0.295 145 N C -1.301 174.154 175.510 -0.093 0.000 1.048 145 N CA -0.409 52.634 53.050 -0.012 0.000 0.886 145 N CB 2.273 40.756 38.487 -0.006 0.000 1.185 145 N HN 0.212 nan 8.380 nan 0.000 0.487 146 V N 1.487 121.360 119.914 -0.070 0.000 2.513 146 V HA 0.403 4.523 4.120 -0.000 0.000 0.299 146 V C 0.170 176.201 176.094 -0.106 0.000 1.035 146 V CA -0.748 61.455 62.300 -0.162 0.000 0.889 146 V CB 1.940 33.635 31.823 -0.213 0.000 0.988 146 V HN 0.543 nan 8.190 nan 0.000 0.440 147 K N 3.426 123.717 120.400 -0.181 0.000 2.345 147 K HA 0.454 4.774 4.320 -0.000 0.000 0.255 147 K C -1.884 174.621 176.600 -0.158 0.000 0.934 147 K CA -0.559 55.678 56.287 -0.083 0.000 0.801 147 K CB 1.543 34.007 32.500 -0.061 0.000 1.137 147 K HN 0.644 nan 8.250 nan 0.000 0.424 148 W N 3.583 124.863 121.300 -0.033 0.000 2.520 148 W HA 0.403 5.063 4.660 -0.000 0.000 0.323 148 W C -0.277 176.208 176.519 -0.057 0.000 1.062 148 W CA -0.552 56.774 57.345 -0.032 0.000 1.215 148 W CB 1.570 31.025 29.460 -0.009 0.000 1.340 148 W HN 0.283 nan 8.180 nan 0.000 0.516 149 K N 4.131 124.634 120.400 0.172 0.000 2.378 149 K HA 0.626 4.946 4.320 -0.000 0.000 0.252 149 K C -1.035 175.530 176.600 -0.058 0.000 0.931 149 K CA -0.874 55.427 56.287 0.024 0.000 0.794 149 K CB 2.317 34.791 32.500 -0.044 0.000 1.181 149 K HN 0.342 nan 8.250 nan 0.000 0.425 150 I N 2.236 122.695 120.570 -0.185 0.000 2.433 150 I HA 0.116 4.286 4.170 -0.000 0.000 0.292 150 I C -0.440 175.448 176.117 -0.383 0.000 1.001 150 I CA -0.485 60.542 61.300 -0.455 0.000 1.119 150 I CB 1.683 39.354 38.000 -0.548 0.000 1.289 150 I HN 0.664 nan 8.210 nan 0.000 0.438 151 D N 5.057 125.215 120.400 -0.403 0.000 2.811 151 D HA -0.202 4.438 4.640 -0.000 0.000 0.231 151 D C 1.132 177.344 176.300 -0.147 0.000 1.157 151 D CA 1.784 55.655 54.000 -0.216 0.000 0.716 151 D CB -0.961 39.781 40.800 -0.097 0.000 1.077 151 D HN 1.141 nan 8.370 nan 0.000 0.428 152 G N -1.679 107.029 108.800 -0.154 0.000 2.148 152 G HA2 -0.294 3.666 3.960 -0.000 0.000 0.254 152 G HA3 -0.294 3.666 3.960 -0.000 0.000 0.254 152 G C 0.332 175.182 174.900 -0.083 0.000 0.981 152 G CA 0.541 45.578 45.100 -0.104 0.000 0.670 152 G HN 0.579 nan 8.290 nan 0.000 0.528 153 S N -0.227 115.417 115.700 -0.094 0.000 2.503 153 S HA 0.517 4.987 4.470 -0.000 0.000 0.301 153 S C -0.008 174.557 174.600 -0.058 0.000 1.087 153 S CA -0.605 57.554 58.200 -0.069 0.000 1.042 153 S CB 2.151 65.308 63.200 -0.071 0.000 1.043 153 S HN 0.464 nan 8.310 nan 0.000 0.489 154 E N 1.443 121.625 120.200 -0.030 0.000 2.384 154 E HA 0.151 4.501 4.350 -0.000 0.000 0.266 154 E C -0.215 176.387 176.600 0.003 0.000 1.012 154 E CA -0.191 56.209 56.400 -0.000 0.000 0.901 154 E CB 0.482 30.186 29.700 0.006 0.000 0.967 154 E HN 0.337 nan 8.360 nan 0.000 0.435 155 R N 3.175 123.698 120.500 0.038 0.000 2.439 155 R HA 0.136 4.476 4.340 -0.000 0.000 0.310 155 R C 0.017 176.350 176.300 0.055 0.000 0.955 155 R CA -0.118 55.994 56.100 0.021 0.000 0.853 155 R CB 0.997 31.294 30.300 -0.006 0.000 1.171 155 R HN 0.591 nan 8.270 nan 0.000 0.449 156 Q N 1.836 121.654 119.800 0.031 0.000 2.396 156 Q HA 0.228 4.568 4.340 -0.000 0.000 0.220 156 Q C -0.277 175.737 176.000 0.024 0.000 0.900 156 Q CA 0.150 55.979 55.803 0.044 0.000 0.925 156 Q CB 0.493 29.253 28.738 0.036 0.000 1.065 156 Q HN 0.508 nan 8.270 nan 0.000 0.535 157 N N 0.281 118.980 118.700 -0.002 0.000 2.473 157 N HA 0.283 5.023 4.740 -0.000 0.000 0.291 157 N C 0.476 175.958 175.510 -0.048 0.000 1.083 157 N CA 0.677 53.718 53.050 -0.014 0.000 0.951 157 N CB 1.621 40.102 38.487 -0.009 0.000 1.164 157 N HN 0.311 nan 8.380 nan 0.000 0.480 158 G N -0.198 108.573 108.800 -0.048 0.000 2.131 158 G HA2 -0.214 3.746 3.960 -0.000 0.000 0.223 158 G HA3 -0.214 3.746 3.960 -0.000 0.000 0.223 158 G C -0.490 174.335 174.900 -0.125 0.000 0.990 158 G CA -0.213 44.839 45.100 -0.081 0.000 0.671 158 G HN 0.433 nan 8.290 nan 0.000 0.521 159 V N 1.283 121.146 119.914 -0.085 0.000 2.398 159 V HA 0.748 4.868 4.120 -0.000 0.000 0.286 159 V C 0.448 176.544 176.094 0.003 0.000 1.026 159 V CA -0.622 61.630 62.300 -0.080 0.000 0.868 159 V CB 1.765 33.586 31.823 -0.002 0.000 0.982 159 V HN 0.301 nan 8.190 nan 0.000 0.443 160 L N 4.934 126.162 121.223 0.009 0.000 2.385 160 L HA 0.641 4.981 4.340 -0.000 0.000 0.273 160 L C -0.672 176.234 176.870 0.060 0.000 0.990 160 L CA -0.562 54.306 54.840 0.046 0.000 0.821 160 L CB 2.271 44.346 42.059 0.028 0.000 1.279 160 L HN 0.559 nan 8.230 nan 0.000 0.412 161 N N 1.193 119.939 118.700 0.076 0.000 2.269 161 N HA 0.546 5.286 4.740 -0.000 0.000 0.304 161 N C -1.263 174.264 175.510 0.028 0.000 1.072 161 N CA -0.408 52.626 53.050 -0.028 0.000 0.802 161 N CB 2.416 40.862 38.487 -0.068 0.000 1.348 161 N HN 0.429 nan 8.380 nan 0.000 0.484 162 S N 0.897 116.540 115.700 -0.096 0.000 2.548 162 S HA 0.596 5.066 4.470 -0.000 0.000 0.276 162 S C -1.690 172.924 174.600 0.024 0.000 1.129 162 S CA -0.707 57.558 58.200 0.108 0.000 0.931 162 S CB 0.804 64.073 63.200 0.116 0.000 1.068 162 S HN 0.397 nan 8.310 nan 0.000 0.480 163 W N 3.173 124.554 121.300 0.135 0.000 2.666 163 W HA 0.331 4.991 4.660 0.000 0.000 0.334 163 W C 0.517 177.113 176.519 0.129 0.000 1.051 163 W CA -0.747 56.691 57.345 0.155 0.000 1.224 163 W CB 1.814 31.358 29.460 0.141 0.000 1.405 163 W HN 0.785 nan 8.180 nan 0.000 0.513 164 T N -0.779 113.974 114.554 0.332 0.000 2.860 164 T HA 0.094 4.444 4.350 -0.000 0.000 0.299 164 T C 0.160 175.030 174.700 0.282 0.000 1.045 164 T CA -0.591 61.642 62.100 0.222 0.000 1.071 164 T CB 1.170 70.106 68.868 0.113 0.000 0.985 164 T HN 0.187 nan 8.240 nan 0.000 0.537 165 D N 0.795 121.299 120.400 0.174 0.000 2.361 165 D HA 0.085 4.725 4.640 -0.000 0.000 0.239 165 D C 0.451 176.774 176.300 0.038 0.000 1.200 165 D CA -0.181 53.913 54.000 0.156 0.000 0.915 165 D CB 0.387 41.233 40.800 0.076 0.000 1.170 165 D HN 0.718 nan 8.370 nan 0.000 0.444 166 Q N 0.872 120.627 119.800 -0.075 0.000 2.286 166 Q HA -0.066 4.274 4.340 -0.000 0.000 0.290 166 Q C -0.152 175.689 176.000 -0.266 0.000 1.049 166 Q CA 0.117 55.629 55.803 -0.486 0.000 0.923 166 Q CB 0.546 29.034 28.738 -0.416 0.000 1.183 166 Q HN 0.308 nan 8.270 nan 0.000 0.383 167 D N 1.939 122.161 120.400 -0.297 0.000 2.458 167 D HA -0.061 4.579 4.640 -0.000 0.000 0.243 167 D C 0.710 176.933 176.300 -0.129 0.000 1.146 167 D CA 0.430 54.329 54.000 -0.168 0.000 0.877 167 D CB 0.983 41.692 40.800 -0.151 0.000 1.176 167 D HN 0.754 nan 8.370 nan 0.000 0.461 168 S N 3.597 119.249 115.700 -0.079 0.000 2.447 168 S HA -0.143 4.327 4.470 -0.000 0.000 0.233 168 S C 1.418 175.996 174.600 -0.037 0.000 1.006 168 S CA 0.804 58.976 58.200 -0.047 0.000 0.957 168 S CB 0.207 63.392 63.200 -0.024 0.000 0.773 168 S HN 0.472 nan 8.310 nan 0.000 0.507 169 K N 1.139 121.511 120.400 -0.046 0.000 2.190 169 K HA 0.096 4.416 4.320 -0.000 0.000 0.202 169 K C 1.314 177.883 176.600 -0.050 0.000 1.045 169 K CA 1.104 57.370 56.287 -0.035 0.000 0.976 169 K CB 0.059 32.543 32.500 -0.027 0.000 0.849 169 K HN 0.556 nan 8.250 nan 0.000 0.468 170 D N -1.534 118.824 120.400 -0.071 0.000 2.469 170 D HA 0.099 4.739 4.640 -0.000 0.000 0.213 170 D C -0.197 176.028 176.300 -0.126 0.000 1.135 170 D CA -0.021 53.931 54.000 -0.080 0.000 0.834 170 D CB 0.656 41.422 40.800 -0.057 0.000 1.009 170 D HN -0.084 nan 8.370 nan 0.000 0.507 171 S N -0.908 114.696 115.700 -0.159 0.000 3.382 171 S HA -0.182 4.288 4.470 -0.000 0.000 0.293 171 S C 0.617 175.055 174.600 -0.271 0.000 1.262 171 S CA 1.055 59.120 58.200 -0.226 0.000 0.969 171 S CB -2.639 60.425 63.200 -0.227 0.000 1.136 171 S HN 0.856 nan 8.310 nan 0.000 0.635 172 T N -1.155 113.263 114.554 -0.226 0.000 2.862 172 T HA 0.724 5.074 4.350 -0.000 0.000 0.276 172 T C -0.221 174.217 174.700 -0.437 0.000 0.974 172 T CA -0.486 61.513 62.100 -0.170 0.000 0.966 172 T CB 0.883 69.710 68.868 -0.067 0.000 1.072 172 T HN 0.194 nan 8.240 nan 0.000 0.538 173 Y N -0.862 119.260 120.300 -0.296 0.000 2.562 173 Y HA 0.644 5.194 4.550 -0.000 0.000 0.343 173 Y C 0.482 175.996 175.900 -0.644 0.000 1.025 173 Y CA -0.855 57.002 58.100 -0.406 0.000 1.082 173 Y CB 2.628 40.840 38.460 -0.413 0.000 1.264 173 Y HN 0.770 nan 8.280 nan 0.000 0.478 174 S N 2.368 118.006 115.700 -0.102 0.000 2.599 174 S HA 0.738 5.208 4.470 -0.000 0.000 0.287 174 S C -1.261 173.458 174.600 0.198 0.000 1.105 174 S CA -0.940 57.285 58.200 0.042 0.000 0.899 174 S CB 1.870 65.092 63.200 0.037 0.000 1.100 174 S HN 0.639 nan 8.310 nan 0.000 0.482 175 M N 1.569 121.322 119.600 0.255 0.000 2.378 175 M HA 0.666 5.146 4.480 -0.000 0.000 0.289 175 M C -1.371 174.950 176.300 0.036 0.000 1.136 175 M CA -0.311 54.934 55.300 -0.093 0.000 0.917 175 M CB 2.083 34.422 32.600 -0.436 0.000 1.669 175 M HN 0.555 nan 8.290 nan 0.000 0.461 176 S N 2.279 117.982 115.700 0.006 0.000 2.472 176 S HA 0.725 5.195 4.470 -0.000 0.000 0.303 176 S C -1.249 173.364 174.600 0.023 0.000 1.099 176 S CA -0.447 57.865 58.200 0.186 0.000 1.077 176 S CB 1.694 65.089 63.200 0.324 0.000 1.031 176 S HN 0.785 nan 8.310 nan 0.000 0.487 177 S N 2.802 118.560 115.700 0.096 0.000 2.532 177 S HA 0.699 5.169 4.470 -0.000 0.000 0.299 177 S C -1.164 173.624 174.600 0.312 0.000 1.105 177 S CA -0.413 57.902 58.200 0.191 0.000 1.018 177 S CB 1.329 64.691 63.200 0.271 0.000 1.021 177 S HN 0.750 nan 8.310 nan 0.000 0.483 178 T N 4.758 119.402 114.554 0.149 0.000 2.840 178 T HA 0.435 4.785 4.350 -0.000 0.000 0.287 178 T C -1.054 173.481 174.700 -0.275 0.000 0.991 178 T CA -0.403 61.682 62.100 -0.025 0.000 0.964 178 T CB 1.115 69.958 68.868 -0.042 0.000 0.954 178 T HN 0.534 nan 8.240 nan 0.000 0.438 179 L N 4.213 125.037 121.223 -0.666 0.000 2.257 179 L HA 0.549 4.888 4.340 -0.000 0.000 0.290 179 L C -0.201 176.421 176.870 -0.413 0.000 1.044 179 L CA 0.217 54.602 54.840 -0.758 0.000 0.810 179 L CB 0.719 41.945 42.059 -1.388 0.000 1.193 179 L HN 0.567 nan 8.230 nan 0.000 0.425 180 T N 6.635 121.034 114.554 -0.258 0.000 2.767 180 T HA 0.638 4.988 4.350 -0.000 0.000 0.284 180 T C -0.141 174.488 174.700 -0.117 0.000 0.973 180 T CA -0.275 61.724 62.100 -0.170 0.000 0.996 180 T CB 0.697 69.494 68.868 -0.118 0.000 0.927 180 T HN 0.451 nan 8.240 nan 0.000 0.456 181 L N 1.918 123.089 121.223 -0.088 0.000 2.279 181 L HA 0.648 4.988 4.340 -0.000 0.000 0.262 181 L C 0.951 177.819 176.870 -0.004 0.000 1.019 181 L CA -1.386 53.446 54.840 -0.012 0.000 0.823 181 L CB 1.718 43.820 42.059 0.071 0.000 1.358 181 L HN 0.622 nan 8.230 nan 0.000 0.432 182 T N -3.061 111.513 114.554 0.034 0.000 2.860 182 T HA 0.093 4.443 4.350 -0.000 0.000 0.299 182 T C 0.902 175.646 174.700 0.074 0.000 1.045 182 T CA -0.500 61.622 62.100 0.036 0.000 1.071 182 T CB 1.216 70.109 68.868 0.042 0.000 0.985 182 T HN 0.722 nan 8.240 nan 0.000 0.537 183 K N 0.814 121.248 120.400 0.057 0.000 2.044 183 K HA -0.218 4.102 4.320 -0.000 0.000 0.210 183 K C 1.252 177.942 176.600 0.151 0.000 1.049 183 K CA 2.181 58.530 56.287 0.104 0.000 0.927 183 K CB -0.509 32.028 32.500 0.062 0.000 0.713 183 K HN 0.669 nan 8.250 nan 0.000 0.443 184 D N 0.652 121.109 120.400 0.096 0.000 2.144 184 D HA -0.161 4.479 4.640 -0.000 0.000 0.199 184 D C 1.850 178.208 176.300 0.096 0.000 0.984 184 D CA 1.031 55.078 54.000 0.078 0.000 0.834 184 D CB -0.095 40.732 40.800 0.045 0.000 0.955 184 D HN 0.462 nan 8.370 nan 0.000 0.465 185 E N -0.749 119.532 120.200 0.134 0.000 2.047 185 E HA -0.210 4.140 4.350 -0.000 0.000 0.191 185 E C 2.027 178.818 176.600 0.318 0.000 0.987 185 E CA 0.529 57.044 56.400 0.192 0.000 0.799 185 E CB -0.126 29.681 29.700 0.179 0.000 0.752 185 E HN 0.283 nan 8.360 nan 0.000 0.449 186 Y N 1.811 122.216 120.300 0.174 0.000 2.165 186 Y HA -0.172 4.378 4.550 0.000 0.000 0.286 186 Y C 1.583 177.623 175.900 0.234 0.000 1.155 186 Y CA 1.919 60.145 58.100 0.209 0.000 1.164 186 Y CB 0.062 38.541 38.460 0.031 0.000 0.978 186 Y HN 0.055 nan 8.280 nan 0.000 0.513 187 E N -0.195 120.041 120.200 0.061 0.000 2.502 187 E HA -0.036 4.314 4.350 -0.000 0.000 0.194 187 E C 1.669 178.218 176.600 -0.085 0.000 1.062 187 E CA 0.098 56.460 56.400 -0.063 0.000 0.867 187 E CB -0.008 29.712 29.700 0.033 0.000 0.888 187 E HN 0.536 nan 8.360 nan 0.000 0.510 188 R N 0.077 120.511 120.500 -0.110 0.000 2.317 188 R HA 0.106 4.446 4.340 -0.000 0.000 0.208 188 R C 0.053 176.012 176.300 -0.567 0.000 0.914 188 R CA 0.322 56.235 56.100 -0.312 0.000 1.060 188 R CB 0.315 30.395 30.300 -0.366 0.000 1.015 188 R HN 0.199 nan 8.270 nan 0.000 0.498 189 H N -2.498 116.539 119.070 -0.055 0.000 2.855 189 H HA 0.224 4.780 4.556 -0.000 0.000 0.363 189 H C 0.141 175.398 175.328 -0.117 0.000 1.185 189 H CA -0.762 55.217 56.048 -0.114 0.000 1.174 189 H CB 1.636 31.287 29.762 -0.185 0.000 1.857 189 H HN -0.219 nan 8.280 nan 0.000 0.565 190 N N -0.542 118.130 118.700 -0.046 0.000 2.557 190 N HA 0.011 4.751 4.740 -0.000 0.000 0.217 190 N C -0.536 174.919 175.510 -0.092 0.000 1.062 190 N CA 0.435 53.463 53.050 -0.036 0.000 0.863 190 N CB 0.720 39.184 38.487 -0.038 0.000 1.390 190 N HN 0.488 nan 8.380 nan 0.000 0.445 191 S N -0.670 114.848 115.700 -0.304 0.000 2.509 191 S HA 0.526 4.996 4.470 -0.000 0.000 0.297 191 S C -1.260 172.900 174.600 -0.732 0.000 1.118 191 S CA -0.588 57.402 58.200 -0.350 0.000 1.074 191 S CB 1.087 64.154 63.200 -0.222 0.000 1.038 191 S HN 0.169 nan 8.310 nan 0.000 0.498 192 Y N 0.468 120.480 120.300 -0.480 0.000 2.346 192 Y HA 0.532 5.082 4.550 -0.000 0.000 0.332 192 Y C 0.101 175.843 175.900 -0.265 0.000 0.985 192 Y CA -0.580 57.285 58.100 -0.392 0.000 1.112 192 Y CB 2.653 40.713 38.460 -0.667 0.000 1.170 192 Y HN 0.743 nan 8.280 nan 0.000 0.447 193 T N 2.932 117.499 114.554 0.022 0.000 2.881 193 T HA 0.483 4.833 4.350 -0.000 0.000 0.290 193 T C -0.974 173.622 174.700 -0.174 0.000 1.000 193 T CA -0.682 61.380 62.100 -0.065 0.000 0.978 193 T CB 0.455 69.264 68.868 -0.098 0.000 0.997 193 T HN 0.749 nan 8.240 nan 0.000 0.443 194 c N 2.534 120.899 118.600 -0.392 0.000 2.379 194 c HA 0.845 5.415 4.570 -0.000 0.000 0.323 194 c C -0.434 173.390 174.090 -0.443 0.000 1.262 194 c CA -0.881 55.000 56.329 -0.746 0.000 1.581 194 c CB 0.378 42.118 42.510 -1.284 0.000 2.221 194 c HN 0.903 nan 8.230 nan 0.000 0.497 195 E N 1.967 121.925 120.200 -0.404 0.000 2.210 195 E HA 0.621 4.971 4.350 -0.000 0.000 0.266 195 E C -0.773 175.667 176.600 -0.267 0.000 0.883 195 E CA -0.478 55.763 56.400 -0.265 0.000 0.761 195 E CB 2.271 31.858 29.700 -0.189 0.000 1.156 195 E HN 0.961 nan 8.360 nan 0.000 0.412 196 A N 2.258 124.932 122.820 -0.243 0.000 2.271 196 A HA 0.581 4.901 4.320 -0.000 0.000 0.317 196 A C -0.175 177.257 177.584 -0.253 0.000 1.245 196 A CA -0.582 51.293 52.037 -0.270 0.000 0.857 196 A CB 0.633 19.455 19.000 -0.298 0.000 1.175 196 A HN 0.574 nan 8.150 nan 0.000 0.512 197 T N 0.103 114.518 114.554 -0.231 0.000 2.861 197 T HA 0.567 4.917 4.350 -0.000 0.000 0.287 197 T C -0.353 174.237 174.700 -0.182 0.000 1.003 197 T CA -0.713 61.274 62.100 -0.188 0.000 0.977 197 T CB 0.793 69.603 68.868 -0.097 0.000 0.996 197 T HN 0.587 nan 8.240 nan 0.000 0.448 198 H N 1.787 120.817 119.070 -0.066 0.000 2.690 198 H HA 0.336 4.892 4.556 -0.000 0.000 0.365 198 H C 1.712 177.021 175.328 -0.032 0.000 1.142 198 H CA 0.403 56.423 56.048 -0.046 0.000 1.417 198 H CB 1.041 30.792 29.762 -0.018 0.000 1.446 198 H HN 0.978 nan 8.280 nan 0.000 0.599 199 K N 1.453 121.923 120.400 0.115 0.000 2.152 199 K HA -0.114 4.206 4.320 -0.000 0.000 0.206 199 K C 1.861 178.486 176.600 0.042 0.000 1.048 199 K CA 1.958 58.275 56.287 0.051 0.000 0.933 199 K CB -1.274 31.241 32.500 0.026 0.000 0.721 199 K HN 0.846 nan 8.250 nan 0.000 0.447 200 T N -0.998 113.587 114.554 0.053 0.000 3.086 200 T HA 0.402 4.752 4.350 -0.000 0.000 0.250 200 T C 0.852 175.578 174.700 0.043 0.000 1.074 200 T CA 0.684 62.803 62.100 0.032 0.000 0.988 200 T CB 0.041 68.915 68.868 0.008 0.000 0.988 200 T HN 0.355 nan 8.240 nan 0.000 0.530 201 S N -0.183 115.558 115.700 0.068 0.000 2.566 201 S HA 0.557 5.027 4.470 -0.000 0.000 0.298 201 S C 0.529 175.147 174.600 0.029 0.000 1.083 201 S CA -0.377 57.857 58.200 0.057 0.000 0.978 201 S CB 1.452 64.709 63.200 0.095 0.000 1.073 201 S HN 0.162 nan 8.310 nan 0.000 0.491 202 T N 1.646 116.210 114.554 0.016 0.000 3.174 202 T HA 0.267 4.617 4.350 -0.000 0.000 0.269 202 T C -0.219 174.476 174.700 -0.009 0.000 1.017 202 T CA -0.171 61.929 62.100 -0.000 0.000 0.899 202 T CB 0.202 69.069 68.868 -0.001 0.000 1.077 202 T HN 0.329 nan 8.240 nan 0.000 0.552 203 S N 4.234 119.931 115.700 -0.005 0.000 2.438 203 S HA 0.494 4.964 4.470 -0.000 0.000 0.316 203 S C -2.155 172.422 174.600 -0.039 0.000 1.084 203 S CA -1.017 57.173 58.200 -0.016 0.000 1.107 203 S CB 1.323 64.521 63.200 -0.003 0.000 0.981 203 S HN 0.284 nan 8.310 nan 0.000 0.466 204 P HA 0.508 nan 4.420 nan 0.000 0.280 204 P C -0.944 176.300 177.300 -0.093 0.000 1.272 204 P CA -0.721 62.324 63.100 -0.093 0.000 0.819 204 P CB 0.849 32.491 31.700 -0.096 0.000 1.122 205 I N 0.527 121.023 120.570 -0.123 0.000 2.354 205 I HA 0.287 4.457 4.170 -0.000 0.000 0.292 205 I C 0.226 176.269 176.117 -0.123 0.000 0.989 205 I CA -0.905 60.332 61.300 -0.106 0.000 1.188 205 I CB 1.732 39.666 38.000 -0.110 0.000 1.342 205 I HN 0.116 nan 8.210 nan 0.000 0.457 206 V N 3.533 123.386 119.914 -0.102 0.000 2.604 206 V HA 0.717 4.837 4.120 -0.000 0.000 0.305 206 V C -0.697 175.336 176.094 -0.102 0.000 1.043 206 V CA -0.638 61.593 62.300 -0.116 0.000 0.888 206 V CB 1.852 33.617 31.823 -0.097 0.000 0.995 206 V HN 0.532 nan 8.190 nan 0.000 0.429 207 K N 2.869 123.195 120.400 -0.123 0.000 2.427 207 K HA 0.788 5.108 4.320 -0.000 0.000 0.252 207 K C -0.668 175.892 176.600 -0.066 0.000 0.931 207 K CA -0.229 56.004 56.287 -0.090 0.000 0.793 207 K CB 2.270 34.705 32.500 -0.108 0.000 1.211 207 K HN 1.187 nan 8.250 nan 0.000 0.426 208 S N 0.895 116.591 115.700 -0.007 0.000 2.651 208 S HA 0.853 5.323 4.470 -0.000 0.000 0.279 208 S C -0.802 173.891 174.600 0.155 0.000 1.148 208 S CA -0.899 57.313 58.200 0.019 0.000 0.837 208 S CB 1.392 64.562 63.200 -0.051 0.000 1.138 208 S HN 0.500 nan 8.310 nan 0.000 0.478 209 F N -1.035 118.965 119.950 0.084 0.000 2.643 209 F HA 0.743 5.270 4.527 -0.000 0.000 0.314 209 F C -1.333 174.556 175.800 0.149 0.000 1.096 209 F CA -1.038 57.018 58.000 0.094 0.000 0.953 209 F CB 1.162 40.215 39.000 0.089 0.000 1.345 209 F HN 0.541 nan 8.300 nan 0.000 0.468 210 N N 1.441 120.318 118.700 0.295 0.000 2.321 210 N HA 0.354 5.094 4.740 -0.000 0.000 0.299 210 N C 0.239 175.967 175.510 0.364 0.000 1.048 210 N CA -0.729 52.436 53.050 0.192 0.000 0.836 210 N CB 2.615 41.165 38.487 0.106 0.000 1.269 210 N HN 0.691 nan 8.380 nan 0.000 0.486 211 R N 0.856 121.532 120.500 0.294 0.000 2.120 211 R HA -0.119 4.221 4.340 -0.000 0.000 0.234 211 R C 1.514 177.905 176.300 0.152 0.000 1.123 211 R CA 1.264 57.513 56.100 0.248 0.000 0.975 211 R CB -0.029 30.317 30.300 0.076 0.000 0.866 211 R HN 0.610 nan 8.270 nan 0.000 0.446 212 N N 1.119 119.882 118.700 0.105 0.000 2.424 212 N HA -0.108 4.632 4.740 -0.000 0.000 0.178 212 N C 0.048 175.598 175.510 0.067 0.000 1.060 212 N CA 0.651 53.741 53.050 0.067 0.000 0.901 212 N CB 0.327 38.836 38.487 0.038 0.000 0.979 212 N HN 0.431 nan 8.380 nan 0.000 0.451 213 E N -1.087 119.164 120.200 0.086 0.000 2.412 213 E HA 0.374 4.724 4.350 -0.000 0.000 0.279 213 E C -1.024 175.627 176.600 0.085 0.000 0.984 213 E CA -1.009 55.433 56.400 0.070 0.000 0.788 213 E CB 1.085 30.816 29.700 0.050 0.000 1.277 213 E HN -0.046 nan 8.360 nan 0.000 0.455 214 C N 0.000 119.338 119.300 0.064 0.000 2.653 214 C HA 0.000 4.460 4.460 -0.000 0.000 0.325 214 C CA 0.000 59.054 59.018 0.061 0.000 1.963 214 C CB 0.000 27.765 27.740 0.041 0.000 2.134 214 C HN 0.000 nan 8.230 nan 0.000 0.568