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 15c8_1_L DATA FIRST_RESID 1 DATA SEQUENCE DIVLTQSPAI MSASLGERVT MTcTASSVSS SNLHWYQQKP GSSPKLWIYS DATA SEQUENCE TSNLASGVPA RFSGSGSGTS YSLTISSMEA EDAATYYcHQ YHRSPYTFGG DATA SEQUENCE GTKLEIKRAD AAPTVSIFPP SSEQLTSGGA SVVcFLNNFY PKDINVKWKI DATA SEQUENCE DGSERQNGVL NSWTDQDSKD STYSMSSTLT LTKDEYERHN SYTcEATHKT DATA SEQUENCE STSPIVKSFN RN 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 0.000 176.299 176.300 -0.002 0.000 2.045 1 D CA 0.000 53.990 54.000 -0.017 0.000 0.868 1 D CB 0.000 40.796 40.800 -0.007 0.000 0.688 2 I N 1.394 121.964 120.570 -0.001 0.000 2.396 2 I HA 0.209 4.379 4.170 0.000 0.000 0.289 2 I C 0.009 176.133 176.117 0.012 0.000 1.056 2 I CA -0.414 60.891 61.300 0.008 0.000 1.365 2 I CB 1.111 39.117 38.000 0.010 0.000 1.407 2 I HN 0.263 nan 8.210 nan 0.000 0.509 3 V N 8.056 127.981 119.914 0.019 0.000 2.465 3 V HA 0.280 4.400 4.120 0.000 0.000 0.279 3 V C 0.208 176.319 176.094 0.029 0.000 1.045 3 V CA -0.563 61.754 62.300 0.029 0.000 0.938 3 V CB 1.141 32.984 31.823 0.032 0.000 0.986 3 V HN 0.426 nan 8.190 nan 0.000 0.467 4 L N 4.609 125.854 121.223 0.036 0.000 2.296 4 L HA 0.521 4.861 4.340 0.000 0.000 0.286 4 L C 0.101 177.005 176.870 0.057 0.000 1.023 4 L CA -0.109 54.749 54.840 0.030 0.000 0.812 4 L CB 1.748 43.811 42.059 0.006 0.000 1.223 4 L HN 0.594 nan 8.230 nan 0.000 0.421 5 T N 2.884 117.473 114.554 0.059 0.000 2.792 5 T HA 0.374 4.724 4.350 0.000 0.000 0.280 5 T C -0.399 174.354 174.700 0.088 0.000 0.990 5 T CA -0.574 61.569 62.100 0.072 0.000 0.960 5 T CB 1.522 70.428 68.868 0.064 0.000 0.939 5 T HN 0.472 nan 8.240 nan 0.000 0.439 6 Q N 1.502 121.364 119.800 0.103 0.000 2.274 6 Q HA 0.706 5.046 4.340 0.000 0.000 0.260 6 Q C -0.647 175.427 176.000 0.123 0.000 0.974 6 Q CA -0.733 55.152 55.803 0.136 0.000 0.876 6 Q CB 2.096 30.929 28.738 0.159 0.000 1.297 6 Q HN 0.572 nan 8.270 nan 0.000 0.446 7 S N 1.859 117.642 115.700 0.138 0.000 2.572 7 S HA 0.609 5.079 4.470 0.000 0.000 0.274 7 S C -2.655 172.006 174.600 0.103 0.000 1.150 7 S CA -1.286 56.976 58.200 0.103 0.000 0.944 7 S CB 1.301 64.552 63.200 0.084 0.000 1.071 7 S HN 0.342 nan 8.310 nan 0.000 0.479 8 P HA 0.474 nan 4.420 nan 0.000 0.297 8 P C 0.275 177.615 177.300 0.066 0.000 1.307 8 P CA -0.458 62.679 63.100 0.062 0.000 0.773 8 P CB 0.620 32.347 31.700 0.046 0.000 1.265 9 A N -0.337 122.511 122.820 0.046 0.000 1.935 9 A HA 0.126 4.446 4.320 0.000 0.000 0.214 9 A C 0.984 178.583 177.584 0.025 0.000 1.178 9 A CA 1.179 53.238 52.037 0.036 0.000 0.640 9 A CB -0.698 18.315 19.000 0.021 0.000 0.825 9 A HN 0.540 nan 8.150 nan 0.000 0.447 10 I N -0.428 120.155 120.570 0.021 0.000 2.569 10 I HA 0.607 4.777 4.170 0.000 0.000 0.290 10 I C -0.818 175.320 176.117 0.035 0.000 1.088 10 I CA -0.839 60.472 61.300 0.018 0.000 1.047 10 I CB 1.820 39.811 38.000 -0.015 0.000 1.237 10 I HN 0.412 nan 8.210 nan 0.000 0.421 11 M N 5.529 125.162 119.600 0.055 0.000 2.484 11 M HA 0.737 5.217 4.480 0.000 0.000 0.289 11 M C -1.863 174.488 176.300 0.085 0.000 1.206 11 M CA -0.259 55.078 55.300 0.062 0.000 0.892 11 M CB 2.369 35.002 32.600 0.054 0.000 1.712 11 M HN 0.479 nan 8.290 nan 0.000 0.462 12 S N 1.836 117.593 115.700 0.095 0.000 2.532 12 S HA 1.021 5.491 4.470 0.000 0.000 0.301 12 S C -0.868 173.784 174.600 0.088 0.000 1.083 12 S CA -0.659 57.618 58.200 0.129 0.000 1.025 12 S CB 1.860 65.186 63.200 0.211 0.000 1.056 12 S HN 1.099 nan 8.310 nan 0.000 0.494 13 A N 1.454 124.317 122.820 0.071 0.000 2.566 13 A HA 0.749 5.069 4.320 0.000 0.000 0.297 13 A C -0.391 177.202 177.584 0.015 0.000 1.059 13 A CA -0.876 51.181 52.037 0.033 0.000 0.691 13 A CB 1.018 20.026 19.000 0.013 0.000 1.282 13 A HN 0.730 nan 8.150 nan 0.000 0.401 14 S N 0.863 116.562 115.700 -0.002 0.000 2.617 14 S HA 0.561 5.031 4.470 0.000 0.000 0.269 14 S C 0.153 174.740 174.600 -0.021 0.000 1.292 14 S CA -0.574 57.615 58.200 -0.019 0.000 1.010 14 S CB 0.409 63.594 63.200 -0.025 0.000 0.944 14 S HN 0.564 nan 8.310 nan 0.000 0.536 15 L N 1.839 123.047 121.223 -0.024 0.000 2.483 15 L HA 0.397 4.737 4.340 0.000 0.000 0.276 15 L C 1.613 178.465 176.870 -0.029 0.000 1.213 15 L CA 1.570 56.396 54.840 -0.024 0.000 0.843 15 L CB -0.454 41.593 42.059 -0.021 0.000 1.107 15 L HN 1.055 nan 8.230 nan 0.000 0.487 16 G N 0.745 109.523 108.800 -0.037 0.000 2.253 16 G HA2 -0.255 3.705 3.960 0.000 0.000 0.251 16 G HA3 -0.255 3.705 3.960 0.000 0.000 0.251 16 G C 0.434 175.306 174.900 -0.046 0.000 0.998 16 G CA 0.085 45.161 45.100 -0.040 0.000 0.621 16 G HN 0.562 nan 8.290 nan 0.000 0.524 17 E N 0.436 120.610 120.200 -0.044 0.000 2.390 17 E HA 0.424 4.774 4.350 0.000 0.000 0.261 17 E C 0.674 177.235 176.600 -0.065 0.000 1.076 17 E CA -0.652 55.721 56.400 -0.045 0.000 0.905 17 E CB 0.511 30.191 29.700 -0.033 0.000 0.984 17 E HN 0.372 nan 8.360 nan 0.000 0.427 18 R N 1.687 122.149 120.500 -0.063 0.000 2.357 18 R HA 0.344 4.684 4.340 0.000 0.000 0.296 18 R C -1.324 174.926 176.300 -0.082 0.000 1.052 18 R CA -0.405 55.646 56.100 -0.083 0.000 0.988 18 R CB 0.823 31.082 30.300 -0.068 0.000 1.025 18 R HN 0.216 nan 8.270 nan 0.000 0.469 19 V N 3.106 122.952 119.914 -0.114 0.000 2.709 19 V HA 0.412 4.532 4.120 0.000 0.000 0.308 19 V C -0.686 175.334 176.094 -0.124 0.000 1.062 19 V CA -0.605 61.630 62.300 -0.108 0.000 0.901 19 V CB 2.394 34.143 31.823 -0.123 0.000 1.003 19 V HN 0.867 nan 8.190 nan 0.000 0.425 20 T N 6.519 121.020 114.554 -0.088 0.000 2.881 20 T HA 0.681 5.031 4.350 0.000 0.000 0.290 20 T C -0.541 174.129 174.700 -0.050 0.000 1.000 20 T CA -0.484 61.566 62.100 -0.084 0.000 0.978 20 T CB 1.253 70.090 68.868 -0.051 0.000 0.997 20 T HN 0.703 nan 8.240 nan 0.000 0.443 21 M N 1.366 120.930 119.600 -0.060 0.000 2.591 21 M HA 0.797 5.277 4.480 0.000 0.000 0.306 21 M C -0.307 176.080 176.300 0.145 0.000 1.190 21 M CA -0.930 54.393 55.300 0.038 0.000 0.889 21 M CB 2.147 34.773 32.600 0.043 0.000 1.728 21 M HN 0.567 nan 8.290 nan 0.000 0.458 22 T N -1.346 113.347 114.554 0.231 0.000 2.940 22 T HA 0.733 5.083 4.350 0.000 0.000 0.288 22 T C -0.913 174.015 174.700 0.380 0.000 1.045 22 T CA -0.766 61.519 62.100 0.307 0.000 1.018 22 T CB 1.890 70.867 68.868 0.181 0.000 1.151 22 T HN 1.006 nan 8.240 nan 0.000 0.529 23 c N 2.930 121.738 118.600 0.347 0.000 2.705 23 c HA 0.769 5.339 4.570 0.000 0.000 0.369 23 c C -0.304 173.907 174.090 0.202 0.000 1.069 23 c CA 0.067 56.516 56.329 0.199 0.000 1.260 23 c CB -0.102 42.400 42.510 -0.015 0.000 1.764 23 c HN 1.313 nan 8.230 nan 0.000 0.469 24 T N 3.222 117.858 114.554 0.138 0.000 2.829 24 T HA 0.805 5.155 4.350 0.000 0.000 0.280 24 T C -0.067 174.687 174.700 0.090 0.000 0.999 24 T CA -0.135 62.043 62.100 0.130 0.000 0.983 24 T CB 1.676 70.599 68.868 0.092 0.000 0.968 24 T HN 1.528 nan 8.240 nan 0.000 0.446 25 A N 2.253 125.131 122.820 0.097 0.000 2.304 25 A HA 0.610 4.930 4.320 0.000 0.000 0.301 25 A C 1.307 178.916 177.584 0.042 0.000 1.132 25 A CA -0.350 51.718 52.037 0.052 0.000 0.819 25 A CB 0.653 19.679 19.000 0.042 0.000 1.094 25 A HN 1.413 nan 8.150 nan 0.000 0.492 26 S N 0.915 116.632 115.700 0.029 0.000 2.660 26 S HA 0.038 4.508 4.470 0.000 0.000 0.228 26 S C 0.835 175.448 174.600 0.021 0.000 0.966 26 S CA 0.564 58.779 58.200 0.025 0.000 0.940 26 S CB -0.617 62.596 63.200 0.022 0.000 0.773 26 S HN 1.110 nan 8.310 nan 0.000 0.535 27 S N 1.103 116.801 115.700 -0.004 0.000 2.585 27 S HA 0.643 5.113 4.470 0.000 0.000 0.277 27 S C -0.221 174.292 174.600 -0.145 0.000 1.241 27 S CA -0.168 58.013 58.200 -0.031 0.000 1.041 27 S CB 1.242 64.428 63.200 -0.024 0.000 0.987 27 S HN 0.995 nan 8.310 nan 0.000 0.512 28 V N 1.346 121.130 119.914 -0.217 0.000 3.130 28 V HA 0.773 4.893 4.120 0.000 0.000 0.310 28 V C -0.017 175.831 176.094 -0.410 0.000 1.158 28 V CA -0.877 61.028 62.300 -0.658 0.000 1.029 28 V CB 1.262 32.775 31.823 -0.516 0.000 1.057 28 V HN 0.926 nan 8.190 nan 0.000 0.436 29 S N 1.299 116.692 115.700 -0.512 0.000 2.531 29 S HA 0.194 4.664 4.470 0.000 0.000 0.279 29 S C 1.531 176.116 174.600 -0.025 0.000 1.305 29 S CA 0.228 58.379 58.200 -0.082 0.000 1.058 29 S CB 0.819 64.078 63.200 0.098 0.000 0.899 29 S HN 1.980 nan 8.310 nan 0.000 0.493 30 S N 3.481 119.229 115.700 0.080 0.000 2.465 30 S HA -0.129 4.341 4.470 0.000 0.000 0.241 30 S C 1.848 176.462 174.600 0.023 0.000 1.000 30 S CA 1.222 59.523 58.200 0.167 0.000 0.964 30 S CB -0.724 62.589 63.200 0.189 0.000 0.763 30 S HN 0.952 nan 8.310 nan 0.000 0.512 31 S N 1.669 117.379 115.700 0.017 0.000 2.489 31 S HA 0.132 4.602 4.470 0.000 0.000 0.228 31 S C 1.125 175.705 174.600 -0.035 0.000 0.995 31 S CA 0.188 58.403 58.200 0.024 0.000 0.934 31 S CB -0.394 62.854 63.200 0.080 0.000 0.771 31 S HN 0.508 nan 8.310 nan 0.000 0.522 32 N N 0.952 119.599 118.700 -0.089 0.000 2.238 32 N HA 0.351 5.091 4.740 0.000 0.000 0.222 32 N C -0.929 174.335 175.510 -0.411 0.000 1.133 32 N CA -0.033 52.961 53.050 -0.093 0.000 0.854 32 N CB 0.757 39.321 38.487 0.127 0.000 1.041 32 N HN 0.420 nan 8.380 nan 0.000 0.510 33 L N 1.547 122.384 121.223 -0.643 0.000 2.325 33 L HA 0.353 4.693 4.340 0.000 0.000 0.281 33 L C -0.831 175.618 176.870 -0.701 0.000 1.004 33 L CA -0.489 53.937 54.840 -0.690 0.000 0.823 33 L CB 0.852 42.361 42.059 -0.915 0.000 1.236 33 L HN 0.130 nan 8.230 nan 0.000 0.415 34 H N 2.395 121.392 119.070 -0.121 0.000 2.797 34 H HA 0.361 4.917 4.556 0.000 0.000 0.372 34 H C -1.649 173.658 175.328 -0.033 0.000 1.168 34 H CA -0.616 55.437 56.048 0.009 0.000 1.163 34 H CB 1.411 31.199 29.762 0.044 0.000 1.778 34 H HN 0.544 nan 8.280 nan 0.000 0.551 35 W N 0.903 122.296 121.300 0.155 0.000 2.666 35 W HA 0.429 5.089 4.660 0.000 0.000 0.334 35 W C -0.969 175.608 176.519 0.096 0.000 1.051 35 W CA -0.497 56.987 57.345 0.231 0.000 1.224 35 W CB 1.151 30.768 29.460 0.262 0.000 1.405 35 W HN 0.398 nan 8.180 nan 0.000 0.513 36 Y N 1.340 122.005 120.300 0.609 0.000 2.446 36 Y HA 0.355 4.905 4.550 -0.000 0.000 0.345 36 Y C 0.060 176.120 175.900 0.266 0.000 0.984 36 Y CA -1.185 57.170 58.100 0.426 0.000 1.058 36 Y CB 2.174 40.845 38.460 0.350 0.000 1.220 36 Y HN 0.260 nan 8.280 nan 0.000 0.455 37 Q N 2.856 122.743 119.800 0.146 0.000 2.309 37 Q HA 0.420 4.760 4.340 0.000 0.000 0.264 37 Q C -1.556 174.310 176.000 -0.223 0.000 1.008 37 Q CA -0.917 54.641 55.803 -0.408 0.000 0.853 37 Q CB 2.084 30.104 28.738 -1.196 0.000 1.314 37 Q HN 0.822 nan 8.270 nan 0.000 0.448 38 Q N 3.097 122.726 119.800 -0.284 0.000 2.285 38 Q HA 0.409 4.749 4.340 0.000 0.000 0.269 38 Q C -1.790 174.098 176.000 -0.186 0.000 1.030 38 Q CA -0.547 55.179 55.803 -0.128 0.000 0.788 38 Q CB 1.735 30.512 28.738 0.066 0.000 1.266 38 Q HN 0.454 nan 8.270 nan 0.000 0.438 39 K N 3.786 124.103 120.400 -0.139 0.000 2.156 39 K HA 0.532 4.852 4.320 0.000 0.000 0.254 39 K C -2.535 174.030 176.600 -0.058 0.000 0.950 39 K CA -2.181 54.041 56.287 -0.110 0.000 0.849 39 K CB 1.497 33.939 32.500 -0.097 0.000 1.100 39 K HN 0.447 nan 8.250 nan 0.000 0.434 40 P HA -0.108 nan 4.420 nan 0.000 0.261 40 P C 0.563 177.852 177.300 -0.018 0.000 1.165 40 P CA 1.213 64.301 63.100 -0.020 0.000 0.759 40 P CB 0.398 32.094 31.700 -0.008 0.000 0.772 41 G N 1.663 110.453 108.800 -0.017 0.000 2.304 41 G HA2 -0.277 3.683 3.960 0.000 0.000 0.252 41 G HA3 -0.277 3.683 3.960 0.000 0.000 0.252 41 G C 0.648 175.535 174.900 -0.021 0.000 1.014 41 G CA 0.432 45.522 45.100 -0.017 0.000 0.619 41 G HN 0.742 nan 8.290 nan 0.000 0.525 42 S N -0.136 115.549 115.700 -0.024 0.000 2.713 42 S HA 0.701 5.172 4.470 0.000 0.000 0.283 42 S C 0.761 175.342 174.600 -0.032 0.000 1.161 42 S CA 0.631 58.817 58.200 -0.023 0.000 0.999 42 S CB 1.185 64.374 63.200 -0.019 0.000 1.039 42 S HN 1.545 nan 8.310 nan 0.000 0.548 43 S N 2.349 118.033 115.700 -0.027 0.000 2.610 43 S HA 0.539 5.009 4.470 0.000 0.000 0.273 43 S C -2.884 171.701 174.600 -0.024 0.000 1.274 43 S CA -1.206 56.969 58.200 -0.042 0.000 1.023 43 S CB 0.477 63.653 63.200 -0.040 0.000 0.962 43 S HN 0.444 nan 8.310 nan 0.000 0.523 44 P HA 0.289 nan 4.420 nan 0.000 0.266 44 P C -0.885 176.502 177.300 0.145 0.000 1.195 44 P CA -0.032 63.076 63.100 0.013 0.000 0.768 44 P CB 0.277 31.885 31.700 -0.153 0.000 0.838 45 K N 2.328 122.884 120.400 0.260 0.000 2.324 45 K HA 0.464 4.784 4.320 0.000 0.000 0.253 45 K C -1.001 175.874 176.600 0.459 0.000 0.932 45 K CA -0.928 55.557 56.287 0.330 0.000 0.799 45 K CB 0.932 33.598 32.500 0.277 0.000 1.154 45 K HN 0.247 nan 8.250 nan 0.000 0.425 46 L N 4.843 126.253 121.223 0.313 0.000 2.500 46 L HA 0.099 4.439 4.340 0.000 0.000 0.272 46 L C 0.108 177.113 176.870 0.225 0.000 1.149 46 L CA 0.823 55.660 54.840 -0.005 0.000 0.897 46 L CB 0.182 42.199 42.059 -0.070 0.000 1.178 46 L HN 0.805 nan 8.230 nan 0.000 0.473 47 W N 5.003 126.260 121.300 -0.071 0.000 2.924 47 W HA 0.274 4.934 4.660 -0.000 0.000 0.273 47 W C 0.095 176.624 176.519 0.016 0.000 1.046 47 W CA -0.222 57.104 57.345 -0.032 0.000 1.788 47 W CB 0.404 29.858 29.460 -0.009 0.000 1.127 47 W HN 0.296 nan 8.180 nan 0.000 0.571 48 I N 1.058 121.785 120.570 0.262 0.000 2.436 48 I HA 0.174 4.344 4.170 0.000 0.000 0.289 48 I C -0.980 175.324 176.117 0.311 0.000 1.010 48 I CA -1.119 60.296 61.300 0.191 0.000 1.098 48 I CB 1.639 39.746 38.000 0.179 0.000 1.266 48 I HN -0.114 nan 8.210 nan 0.000 0.434 49 Y N 2.624 123.013 120.300 0.149 0.000 2.446 49 Y HA 0.626 5.176 4.550 0.000 0.000 0.338 49 Y C 0.586 176.588 175.900 0.170 0.000 1.055 49 Y CA -1.633 56.626 58.100 0.265 0.000 1.101 49 Y CB 1.521 40.109 38.460 0.212 0.000 1.221 49 Y HN 0.576 nan 8.280 nan 0.000 0.460 50 S N 2.190 117.988 115.700 0.162 0.000 3.706 50 S HA -0.274 4.196 4.470 0.000 0.000 0.363 50 S C 0.827 175.409 174.600 -0.030 0.000 0.999 50 S CA 1.162 59.351 58.200 -0.018 0.000 1.143 50 S CB -2.091 61.157 63.200 0.080 0.000 0.902 50 S HN 1.209 nan 8.310 nan 0.000 0.476 51 T N -1.466 113.097 114.554 0.015 0.000 12.057 51 T HA -0.344 4.006 4.350 0.000 0.000 0.412 51 T C 1.035 175.830 174.700 0.159 0.000 1.495 51 T CA 2.732 64.939 62.100 0.178 0.000 2.454 51 T CB -1.658 67.364 68.868 0.257 0.000 2.808 51 T HN 1.561 nan 8.240 nan 0.000 0.847 52 S N -0.018 115.691 115.700 0.015 0.000 2.817 52 S HA 0.285 4.755 4.470 0.000 0.000 0.262 52 S C -0.209 174.302 174.600 -0.148 0.000 1.051 52 S CA -0.641 57.539 58.200 -0.034 0.000 1.185 52 S CB 0.398 63.588 63.200 -0.017 0.000 1.152 52 S HN 0.571 nan 8.310 nan 0.000 0.653 53 N N 2.501 121.001 118.700 -0.334 0.000 2.426 53 N HA 0.369 5.109 4.740 0.000 0.000 0.275 53 N C -0.777 174.476 175.510 -0.428 0.000 1.019 53 N CA -0.335 52.387 53.050 -0.547 0.000 0.941 53 N CB 1.432 39.186 38.487 -1.221 0.000 1.123 53 N HN 0.326 nan 8.380 nan 0.000 0.486 54 L N 1.896 122.996 121.223 -0.206 0.000 2.416 54 L HA 0.260 4.600 4.340 0.000 0.000 0.272 54 L C 1.133 178.013 176.870 0.018 0.000 1.161 54 L CA -0.392 54.369 54.840 -0.132 0.000 0.845 54 L CB 0.574 42.547 42.059 -0.143 0.000 1.119 54 L HN 0.488 nan 8.230 nan 0.000 0.464 55 A N 2.693 125.511 122.820 -0.004 0.000 2.296 55 A HA 0.284 4.604 4.320 0.000 0.000 0.264 55 A C 0.413 177.952 177.584 -0.076 0.000 1.097 55 A CA -0.303 51.771 52.037 0.062 0.000 0.811 55 A CB 0.667 19.665 19.000 -0.004 0.000 1.072 55 A HN 0.719 nan 8.150 nan 0.000 0.495 56 S N -0.346 115.322 115.700 -0.052 0.000 2.544 56 S HA 0.392 4.862 4.470 0.000 0.000 0.290 56 S C 1.246 175.779 174.600 -0.111 0.000 1.276 56 S CA 0.885 59.046 58.200 -0.064 0.000 1.075 56 S CB -0.480 62.694 63.200 -0.043 0.000 0.849 56 S HN 2.560 nan 8.310 nan 0.000 0.494 57 G N 2.703 111.437 108.800 -0.110 0.000 2.143 57 G HA2 -0.210 3.750 3.960 0.000 0.000 0.249 57 G HA3 -0.210 3.750 3.960 0.000 0.000 0.249 57 G C 0.007 174.765 174.900 -0.237 0.000 0.981 57 G CA 0.063 45.093 45.100 -0.118 0.000 0.665 57 G HN 1.146 nan 8.290 nan 0.000 0.528 58 V N 1.905 121.592 119.914 -0.379 0.000 2.465 58 V HA 0.470 4.590 4.120 0.000 0.000 0.279 58 V C -1.180 174.766 176.094 -0.248 0.000 1.045 58 V CA -1.522 60.393 62.300 -0.641 0.000 0.938 58 V CB 1.339 32.564 31.823 -0.996 0.000 0.986 58 V HN 0.173 nan 8.190 nan 0.000 0.467 59 P HA 0.125 nan 4.420 nan 0.000 0.267 59 P C 0.593 177.980 177.300 0.145 0.000 1.200 59 P CA -0.097 63.085 63.100 0.136 0.000 0.772 59 P CB 0.683 32.564 31.700 0.302 0.000 0.855 60 A N 3.470 126.333 122.820 0.071 0.000 2.121 60 A HA -0.174 4.146 4.320 0.000 0.000 0.218 60 A C 1.754 179.355 177.584 0.029 0.000 1.154 60 A CA 0.973 53.033 52.037 0.038 0.000 0.679 60 A CB -0.793 18.213 19.000 0.009 0.000 0.795 60 A HN 0.671 nan 8.150 nan 0.000 0.458 61 R N -1.887 118.620 120.500 0.010 0.000 2.339 61 R HA 0.117 4.458 4.340 0.000 0.000 0.199 61 R C -0.771 175.397 176.300 -0.220 0.000 1.018 61 R CA 0.137 56.169 56.100 -0.113 0.000 1.036 61 R CB -0.455 29.739 30.300 -0.177 0.000 0.899 61 R HN 0.329 nan 8.270 nan 0.000 0.473 62 F N 1.412 121.341 119.950 -0.035 0.000 2.450 62 F HA 0.382 4.909 4.527 0.000 0.000 0.332 62 F C 0.329 176.076 175.800 -0.088 0.000 1.093 62 F CA -0.357 57.614 58.000 -0.050 0.000 1.003 62 F CB 1.983 40.972 39.000 -0.017 0.000 1.151 62 F HN 0.081 nan 8.300 nan 0.000 0.474 63 S N 1.152 116.903 115.700 0.084 0.000 2.550 63 S HA 0.907 5.377 4.470 0.000 0.000 0.270 63 S C -0.876 173.699 174.600 -0.042 0.000 1.145 63 S CA -0.825 57.377 58.200 0.004 0.000 0.852 63 S CB 1.670 64.856 63.200 -0.025 0.000 1.119 63 S HN 0.973 nan 8.310 nan 0.000 0.465 64 G N 0.080 108.859 108.800 -0.035 0.000 2.563 64 G HA2 0.714 4.674 3.960 0.000 0.000 0.302 64 G HA3 0.714 4.674 3.960 0.000 0.000 0.302 64 G C -1.232 173.694 174.900 0.044 0.000 1.301 64 G CA -0.697 44.391 45.100 -0.020 0.000 0.965 64 G HN 0.827 nan 8.290 nan 0.000 0.480 65 S N -1.536 114.220 115.700 0.093 0.000 2.618 65 S HA 0.973 5.443 4.470 0.000 0.000 0.277 65 S C 0.076 174.726 174.600 0.083 0.000 1.138 65 S CA 0.336 58.577 58.200 0.068 0.000 0.844 65 S CB 1.946 65.154 63.200 0.013 0.000 1.127 65 S HN 2.198 nan 8.310 nan 0.000 0.474 66 G N 0.868 109.641 108.800 -0.044 0.000 2.353 66 G HA2 0.437 4.397 3.960 0.000 0.000 0.424 66 G HA3 0.437 4.397 3.960 0.000 0.000 0.424 66 G C -0.920 173.747 174.900 -0.388 0.000 1.320 66 G CA 0.145 45.054 45.100 -0.320 0.000 0.995 66 G HN 1.855 nan 8.290 nan 0.000 0.580 67 S N -1.722 113.530 115.700 -0.747 0.000 2.686 67 S HA 0.824 5.294 4.470 0.000 0.000 0.273 67 S C 1.106 175.473 174.600 -0.387 0.000 1.060 67 S CA 0.776 58.752 58.200 -0.372 0.000 0.845 67 S CB 0.941 64.058 63.200 -0.138 0.000 1.086 67 S HN 3.237 nan 8.310 nan 0.000 0.461 68 G N 1.600 110.341 108.800 -0.100 0.000 2.595 68 G HA2 -0.280 3.680 3.960 0.000 0.000 0.297 68 G HA3 -0.280 3.680 3.960 0.000 0.000 0.297 68 G C 0.855 175.777 174.900 0.036 0.000 1.181 68 G CA 1.546 46.615 45.100 -0.051 0.000 0.963 68 G HN 2.409 nan 8.290 nan 0.000 0.541 69 T N -2.866 111.680 114.554 -0.013 0.000 3.040 69 T HA 0.630 4.981 4.350 0.000 0.000 0.266 69 T C 0.533 175.279 174.700 0.077 0.000 1.005 69 T CA 1.284 63.436 62.100 0.087 0.000 0.906 69 T CB 0.635 69.528 68.868 0.041 0.000 1.082 69 T HN 1.402 nan 8.240 nan 0.000 0.531 70 S N 0.578 116.183 115.700 -0.158 0.000 2.552 70 S HA 0.737 5.207 4.470 0.000 0.000 0.314 70 S C -1.806 172.535 174.600 -0.431 0.000 1.099 70 S CA -0.609 57.512 58.200 -0.132 0.000 1.070 70 S CB 0.602 63.743 63.200 -0.098 0.000 0.998 70 S HN 0.372 nan 8.310 nan 0.000 0.474 71 Y N 1.321 121.685 120.300 0.107 0.000 2.605 71 Y HA 0.726 5.276 4.550 0.000 0.000 0.343 71 Y C 0.269 176.347 175.900 0.296 0.000 1.036 71 Y CA -0.696 57.520 58.100 0.193 0.000 1.065 71 Y CB 2.209 40.800 38.460 0.218 0.000 1.288 71 Y HN 0.703 nan 8.280 nan 0.000 0.481 72 S N 1.117 117.097 115.700 0.466 0.000 2.547 72 S HA 0.733 5.203 4.470 0.000 0.000 0.270 72 S C -2.145 172.472 174.600 0.028 0.000 1.150 72 S CA -0.855 57.521 58.200 0.293 0.000 0.850 72 S CB 1.657 64.928 63.200 0.118 0.000 1.118 72 S HN 0.828 nan 8.310 nan 0.000 0.461 73 L N 1.604 122.625 121.223 -0.337 0.000 2.362 73 L HA 0.829 5.169 4.340 0.000 0.000 0.275 73 L C -1.114 175.557 176.870 -0.332 0.000 0.998 73 L CA -0.010 54.460 54.840 -0.617 0.000 0.820 73 L CB 2.115 43.342 42.059 -1.387 0.000 1.270 73 L HN 0.945 nan 8.230 nan 0.000 0.415 74 T N 5.455 119.880 114.554 -0.215 0.000 2.876 74 T HA 0.603 4.953 4.350 0.000 0.000 0.289 74 T C -0.622 173.950 174.700 -0.213 0.000 1.014 74 T CA -0.293 61.701 62.100 -0.177 0.000 0.986 74 T CB 1.582 70.378 68.868 -0.120 0.000 1.021 74 T HN 0.396 nan 8.240 nan 0.000 0.458 75 I N 2.521 122.922 120.570 -0.281 0.000 2.411 75 I HA 0.207 4.377 4.170 0.000 0.000 0.284 75 I C 1.502 177.456 176.117 -0.272 0.000 1.012 75 I CA -0.601 60.437 61.300 -0.436 0.000 1.119 75 I CB 1.970 39.636 38.000 -0.555 0.000 1.261 75 I HN 0.776 nan 8.210 nan 0.000 0.448 76 S N 3.050 118.612 115.700 -0.231 0.000 2.348 76 S HA -0.090 4.380 4.470 0.000 0.000 0.221 76 S C 0.976 175.495 174.600 -0.134 0.000 1.033 76 S CA 0.631 58.743 58.200 -0.148 0.000 1.010 76 S CB -0.051 63.080 63.200 -0.115 0.000 0.891 76 S HN 0.542 nan 8.310 nan 0.000 0.442 77 S N 0.960 116.569 115.700 -0.151 0.000 2.756 77 S HA 0.581 5.051 4.470 0.000 0.000 0.303 77 S C -0.619 173.902 174.600 -0.132 0.000 1.135 77 S CA -0.745 57.387 58.200 -0.113 0.000 1.066 77 S CB 0.756 63.909 63.200 -0.079 0.000 1.008 77 S HN 0.533 nan 8.310 nan 0.000 0.482 78 M N 4.538 124.070 119.600 -0.113 0.000 2.219 78 M HA 0.352 4.832 4.480 0.000 0.000 0.353 78 M C -0.240 176.033 176.300 -0.045 0.000 1.304 78 M CA 0.823 56.066 55.300 -0.094 0.000 1.115 78 M CB 0.323 32.884 32.600 -0.066 0.000 1.664 78 M HN 0.582 nan 8.290 nan 0.000 0.459 79 E N 2.697 122.888 120.200 -0.016 0.000 2.320 79 E HA 0.563 4.913 4.350 0.000 0.000 0.264 79 E C 0.437 177.061 176.600 0.040 0.000 0.923 79 E CA -0.317 56.093 56.400 0.016 0.000 0.796 79 E CB 1.660 31.382 29.700 0.036 0.000 1.262 79 E HN 0.882 nan 8.360 nan 0.000 0.428 80 A N 1.427 124.267 122.820 0.034 0.000 1.883 80 A HA -0.257 4.063 4.320 0.000 0.000 0.217 80 A C 1.736 179.355 177.584 0.059 0.000 1.186 80 A CA 2.196 54.254 52.037 0.035 0.000 0.624 80 A CB -0.805 18.206 19.000 0.019 0.000 0.822 80 A HN 0.772 nan 8.150 nan 0.000 0.444 81 E N -0.668 119.579 120.200 0.079 0.000 2.515 81 E HA -0.161 4.189 4.350 0.000 0.000 0.201 81 E C 0.349 177.040 176.600 0.152 0.000 1.071 81 E CA 1.021 57.483 56.400 0.103 0.000 0.880 81 E CB -0.233 29.541 29.700 0.124 0.000 0.828 81 E HN 0.497 nan 8.360 nan 0.000 0.540 82 D N 1.369 121.875 120.400 0.176 0.000 2.305 82 D HA 0.074 4.714 4.640 0.000 0.000 0.206 82 D C 0.435 176.878 176.300 0.239 0.000 0.974 82 D CA 0.620 54.789 54.000 0.283 0.000 0.871 82 D CB 0.104 41.042 40.800 0.230 0.000 0.947 82 D HN 0.300 nan 8.370 nan 0.000 0.516 83 A N 0.696 123.594 122.820 0.131 0.000 2.537 83 A HA 0.466 4.786 4.320 0.000 0.000 0.260 83 A C 0.448 178.044 177.584 0.019 0.000 1.082 83 A CA 0.688 52.783 52.037 0.096 0.000 0.765 83 A CB -0.048 18.988 19.000 0.060 0.000 1.019 83 A HN 0.227 nan 8.150 nan 0.000 0.507 84 A N 2.280 125.085 122.820 -0.026 0.000 2.552 84 A HA 0.771 5.091 4.320 0.000 0.000 0.308 84 A C -0.312 177.092 177.584 -0.301 0.000 1.114 84 A CA -0.198 51.698 52.037 -0.235 0.000 0.610 84 A CB 0.208 18.921 19.000 -0.477 0.000 1.402 84 A HN 0.941 nan 8.150 nan 0.000 0.563 85 T N 0.702 114.970 114.554 -0.477 0.000 2.807 85 T HA 0.654 5.004 4.350 0.000 0.000 0.279 85 T C -1.688 172.591 174.700 -0.701 0.000 0.993 85 T CA 0.183 62.022 62.100 -0.435 0.000 0.970 85 T CB 0.577 69.234 68.868 -0.352 0.000 0.950 85 T HN 0.365 nan 8.240 nan 0.000 0.441 86 Y N 1.732 121.897 120.300 -0.224 0.000 2.335 86 Y HA 0.542 5.092 4.550 0.000 0.000 0.338 86 Y C -0.644 175.247 175.900 -0.015 0.000 0.977 86 Y CA -1.012 57.079 58.100 -0.016 0.000 1.114 86 Y CB 1.125 39.675 38.460 0.151 0.000 1.182 86 Y HN 0.570 nan 8.280 nan 0.000 0.463 87 Y N 2.056 122.638 120.300 0.470 0.000 2.364 87 Y HA 0.511 5.062 4.550 0.000 0.000 0.340 87 Y C 0.184 176.278 175.900 0.323 0.000 0.975 87 Y CA -1.476 56.850 58.100 0.377 0.000 1.089 87 Y CB 1.199 39.857 38.460 0.331 0.000 1.192 87 Y HN 0.722 nan 8.280 nan 0.000 0.454 88 c N 1.356 120.003 118.600 0.080 0.000 2.364 88 c HA 0.824 5.394 4.570 0.000 0.000 0.356 88 c C -0.412 173.688 174.090 0.016 0.000 1.201 88 c CA -0.638 55.422 56.329 -0.449 0.000 2.227 88 c CB 0.394 42.220 42.510 -1.140 0.000 2.387 88 c HN 0.970 nan 8.230 nan 0.000 0.546 89 H N 0.972 119.938 119.070 -0.173 0.000 2.894 89 H HA 0.580 5.136 4.556 -0.000 0.000 0.367 89 H C -1.041 174.184 175.328 -0.172 0.000 1.144 89 H CA -0.026 55.880 56.048 -0.236 0.000 1.180 89 H CB 1.575 31.219 29.762 -0.198 0.000 1.758 89 H HN 0.871 nan 8.280 nan 0.000 0.541 90 Q N 3.546 122.968 119.800 -0.631 0.000 2.333 90 Q HA 0.246 4.586 4.340 0.000 0.000 0.265 90 Q C -1.606 174.146 176.000 -0.415 0.000 0.989 90 Q CA -0.866 54.688 55.803 -0.416 0.000 0.842 90 Q CB 1.468 30.078 28.738 -0.213 0.000 1.262 90 Q HN 0.665 nan 8.270 nan 0.000 0.451 91 Y N 2.258 122.355 120.300 -0.338 0.000 2.781 91 Y HA 0.289 4.839 4.550 -0.000 0.000 0.326 91 Y C -0.048 175.878 175.900 0.044 0.000 1.019 91 Y CA -0.773 57.174 58.100 -0.255 0.000 1.372 91 Y CB -0.161 38.164 38.460 -0.224 0.000 1.260 91 Y HN 1.043 nan 8.280 nan 0.000 0.546 92 H N 0.316 119.388 119.070 0.004 0.000 2.361 92 H HA 0.392 4.948 4.556 0.000 0.000 0.308 92 H C 0.473 175.804 175.328 0.004 0.000 1.053 92 H CA 0.811 56.838 56.048 -0.034 0.000 1.377 92 H CB 0.573 30.306 29.762 -0.049 0.000 1.434 92 H HN 0.087 nan 8.280 nan 0.000 0.548 93 R N 1.009 121.543 120.500 0.056 0.000 2.514 93 R HA 0.233 4.573 4.340 0.000 0.000 0.296 93 R C -0.947 175.212 176.300 -0.234 0.000 1.012 93 R CA -0.298 55.744 56.100 -0.097 0.000 0.897 93 R CB 1.474 31.747 30.300 -0.044 0.000 1.184 93 R HN 0.402 nan 8.270 nan 0.000 0.440 94 S N 4.939 120.322 115.700 -0.530 0.000 2.579 94 S HA 0.310 4.780 4.470 0.000 0.000 0.275 94 S C -1.823 172.560 174.600 -0.362 0.000 1.345 94 S CA -0.847 56.859 58.200 -0.822 0.000 1.031 94 S CB 0.634 63.305 63.200 -0.881 0.000 0.892 94 S HN 0.505 nan 8.310 nan 0.000 0.529 95 P HA 0.154 nan 4.420 nan 0.000 0.271 95 P C -1.010 176.123 177.300 -0.279 0.000 1.220 95 P CA -0.263 62.649 63.100 -0.313 0.000 0.768 95 P CB -0.042 31.590 31.700 -0.114 0.000 0.848 96 Y N 1.200 121.541 120.300 0.068 0.000 2.620 96 Y HA 0.165 4.715 4.550 -0.000 0.000 0.330 96 Y C 1.755 177.689 175.900 0.058 0.000 1.186 96 Y CA 0.227 58.362 58.100 0.058 0.000 1.467 96 Y CB -0.347 38.238 38.460 0.210 0.000 1.262 96 Y HN 0.346 nan 8.280 nan 0.000 0.550 97 T N -0.018 114.589 114.554 0.089 0.000 2.949 97 T HA 0.801 5.151 4.350 0.000 0.000 0.287 97 T C -0.938 173.765 174.700 0.005 0.000 1.034 97 T CA -0.923 61.234 62.100 0.095 0.000 1.018 97 T CB 1.479 70.384 68.868 0.062 0.000 1.135 97 T HN 0.272 nan 8.240 nan 0.000 0.532 98 F N -0.740 119.311 119.950 0.168 0.000 2.576 98 F HA 0.658 5.185 4.527 -0.000 0.000 0.313 98 F C 0.888 176.758 175.800 0.117 0.000 1.078 98 F CA -0.762 57.331 58.000 0.156 0.000 0.921 98 F CB 2.155 41.171 39.000 0.026 0.000 1.232 98 F HN 1.005 nan 8.300 nan 0.000 0.459 99 G N 0.076 109.075 108.800 0.332 0.000 2.580 99 G HA2 0.401 4.361 3.960 0.000 0.000 0.278 99 G HA3 0.401 4.361 3.960 0.000 0.000 0.278 99 G C 0.908 175.997 174.900 0.315 0.000 1.212 99 G CA -0.250 44.990 45.100 0.233 0.000 0.939 99 G HN 0.951 nan 8.290 nan 0.000 0.513 100 G N -1.239 107.693 108.800 0.220 0.000 2.776 100 G HA2 0.451 4.411 3.960 0.000 0.000 0.209 100 G HA3 0.451 4.411 3.960 0.000 0.000 0.209 100 G C 1.061 176.091 174.900 0.216 0.000 1.145 100 G CA 0.971 46.199 45.100 0.213 0.000 0.791 100 G HN 1.935 nan 8.290 nan 0.000 0.530 101 G N -1.518 107.390 108.800 0.179 0.000 2.755 101 G HA2 0.031 3.991 3.960 0.000 0.000 0.686 101 G HA3 0.031 3.991 3.960 0.000 0.000 0.686 101 G C -0.439 174.439 174.900 -0.037 0.000 1.427 101 G CA -0.274 44.752 45.100 -0.124 0.000 0.873 101 G HN 0.647 nan 8.290 nan 0.000 0.580 102 T N 1.695 116.245 114.554 -0.007 0.000 2.815 102 T HA 0.496 4.846 4.350 0.000 0.000 0.289 102 T C 0.279 175.012 174.700 0.055 0.000 1.000 102 T CA -0.551 61.594 62.100 0.075 0.000 0.958 102 T CB 1.493 70.466 68.868 0.174 0.000 0.944 102 T HN 0.697 nan 8.240 nan 0.000 0.442 103 K N 3.508 123.920 120.400 0.019 0.000 2.285 103 K HA 0.416 4.736 4.320 0.000 0.000 0.286 103 K C -0.767 175.881 176.600 0.079 0.000 1.072 103 K CA -0.752 55.544 56.287 0.015 0.000 0.913 103 K CB 0.391 32.884 32.500 -0.012 0.000 1.067 103 K HN 0.314 nan 8.250 nan 0.000 0.479 104 L N 5.526 126.826 121.223 0.129 0.000 2.265 104 L HA 0.275 4.615 4.340 0.000 0.000 0.289 104 L C -0.473 176.472 176.870 0.124 0.000 1.033 104 L CA 0.167 55.098 54.840 0.152 0.000 0.814 104 L CB 0.897 43.108 42.059 0.253 0.000 1.203 104 L HN 0.748 nan 8.230 nan 0.000 0.423 105 E N 5.288 125.563 120.200 0.125 0.000 2.249 105 E HA 0.408 4.758 4.350 0.000 0.000 0.263 105 E C -1.086 175.594 176.600 0.133 0.000 0.950 105 E CA -1.005 55.483 56.400 0.146 0.000 0.827 105 E CB 1.585 31.417 29.700 0.220 0.000 1.220 105 E HN 0.441 nan 8.360 nan 0.000 0.411 106 I N 2.519 123.155 120.570 0.110 0.000 2.396 106 I HA 0.151 4.321 4.170 0.000 0.000 0.289 106 I C 0.538 176.691 176.117 0.061 0.000 1.056 106 I CA -0.163 61.171 61.300 0.056 0.000 1.365 106 I CB 0.450 38.450 38.000 -0.000 0.000 1.407 106 I HN 0.628 nan 8.210 nan 0.000 0.509 107 K N 7.933 128.351 120.400 0.031 0.000 2.185 107 K HA 0.547 4.867 4.320 0.000 0.000 0.271 107 K C -0.244 176.208 176.600 -0.246 0.000 1.013 107 K CA -0.391 55.879 56.287 -0.029 0.000 0.943 107 K CB 1.133 33.660 32.500 0.045 0.000 0.998 107 K HN 0.812 nan 8.250 nan 0.000 0.468 108 R N 1.121 121.290 120.500 -0.553 0.000 2.747 108 R HA 0.557 4.897 4.340 0.000 0.000 0.272 108 R C -1.483 174.570 176.300 -0.412 0.000 1.032 108 R CA -1.067 54.757 56.100 -0.459 0.000 0.896 108 R CB 0.544 30.549 30.300 -0.492 0.000 1.253 108 R HN 0.511 nan 8.270 nan 0.000 0.461 109 A N 1.240 123.934 122.820 -0.210 0.000 2.498 109 A HA 0.177 4.497 4.320 0.000 0.000 0.239 109 A C -0.495 177.081 177.584 -0.013 0.000 1.068 109 A CA 0.005 51.995 52.037 -0.079 0.000 0.766 109 A CB -0.237 18.742 19.000 -0.035 0.000 1.003 109 A HN 0.633 nan 8.150 nan 0.000 0.497 110 D N 0.292 120.760 120.400 0.112 0.000 2.443 110 D HA 0.410 5.050 4.640 0.000 0.000 0.234 110 D C 0.188 176.628 176.300 0.234 0.000 1.172 110 D CA 1.833 55.988 54.000 0.258 0.000 0.878 110 D CB 0.610 41.526 40.800 0.194 0.000 1.204 110 D HN 0.850 nan 8.370 nan 0.000 0.453 111 A N 0.593 123.628 122.820 0.358 0.000 2.491 111 A HA 0.646 4.966 4.320 0.000 0.000 0.293 111 A C -0.518 177.288 177.584 0.371 0.000 1.047 111 A CA -0.531 51.682 52.037 0.292 0.000 0.735 111 A CB 1.191 20.331 19.000 0.234 0.000 1.281 111 A HN 0.559 nan 8.150 nan 0.000 0.398 112 A N 3.592 126.572 122.820 0.266 0.000 2.386 112 A HA 0.742 5.062 4.320 0.000 0.000 0.248 112 A C -2.324 175.339 177.584 0.132 0.000 1.082 112 A CA -1.132 51.035 52.037 0.217 0.000 0.789 112 A CB -0.290 18.798 19.000 0.147 0.000 1.025 112 A HN 0.569 nan 8.150 nan 0.000 0.490 113 P HA 0.268 nan 4.420 nan 0.000 0.288 113 P C -0.432 176.887 177.300 0.031 0.000 1.267 113 P CA -0.077 63.032 63.100 0.016 0.000 0.815 113 P CB 1.082 32.565 31.700 -0.361 0.000 0.989 114 T N -0.136 114.471 114.554 0.088 0.000 2.762 114 T HA 0.380 4.730 4.350 0.000 0.000 0.303 114 T C 0.240 174.985 174.700 0.074 0.000 0.977 114 T CA -0.560 61.581 62.100 0.068 0.000 0.961 114 T CB -0.461 68.453 68.868 0.078 0.000 0.944 114 T HN 0.089 nan 8.240 nan 0.000 0.481 115 V N 3.477 123.409 119.914 0.031 0.000 2.834 115 V HA 0.595 4.715 4.120 0.000 0.000 0.301 115 V C 0.480 176.594 176.094 0.033 0.000 1.066 115 V CA -0.604 61.711 62.300 0.025 0.000 1.052 115 V CB 1.377 33.173 31.823 -0.045 0.000 1.021 115 V HN 1.062 nan 8.190 nan 0.000 0.480 116 S N 3.072 118.800 115.700 0.046 0.000 2.649 116 S HA 0.507 4.977 4.470 0.000 0.000 0.274 116 S C -0.765 173.721 174.600 -0.191 0.000 1.176 116 S CA -0.355 57.805 58.200 -0.067 0.000 0.988 116 S CB 1.455 64.738 63.200 0.139 0.000 1.071 116 S HN 0.662 nan 8.310 nan 0.000 0.478 117 I N 3.150 123.511 120.570 -0.348 0.000 2.437 117 I HA 0.662 4.832 4.170 0.000 0.000 0.298 117 I C -1.698 174.053 176.117 -0.611 0.000 0.984 117 I CA -0.852 60.311 61.300 -0.228 0.000 1.214 117 I CB 0.683 38.702 38.000 0.031 0.000 1.365 117 I HN 0.554 nan 8.210 nan 0.000 0.469 118 F N 7.271 127.127 119.950 -0.156 0.000 2.536 118 F HA 0.515 5.043 4.527 0.000 0.000 0.322 118 F C -2.264 173.307 175.800 -0.381 0.000 1.144 118 F CA -2.073 55.767 58.000 -0.268 0.000 0.924 118 F CB 1.345 40.209 39.000 -0.227 0.000 1.181 118 F HN 0.284 nan 8.300 nan 0.000 0.438 119 P HA 0.261 nan 4.420 nan 0.000 0.274 119 P C -2.480 174.686 177.300 -0.224 0.000 1.256 119 P CA -1.158 61.621 63.100 -0.535 0.000 0.795 119 P CB 0.089 31.402 31.700 -0.645 0.000 1.038 120 P HA 0.088 nan 4.420 nan 0.000 0.273 120 P C -0.236 176.971 177.300 -0.155 0.000 1.258 120 P CA 0.133 63.073 63.100 -0.266 0.000 0.802 120 P CB 0.271 31.677 31.700 -0.490 0.000 1.040 121 S N -1.022 114.596 115.700 -0.136 0.000 2.525 121 S HA 0.225 4.695 4.470 0.000 0.000 0.290 121 S C 1.312 175.873 174.600 -0.064 0.000 1.152 121 S CA -0.392 57.759 58.200 -0.082 0.000 1.072 121 S CB 0.592 63.748 63.200 -0.074 0.000 1.027 121 S HN 0.398 nan 8.310 nan 0.000 0.500 122 S N 2.758 118.438 115.700 -0.033 0.000 2.359 122 S HA -0.231 4.239 4.470 0.000 0.000 0.222 122 S C 1.761 176.346 174.600 -0.024 0.000 1.038 122 S CA 1.568 59.759 58.200 -0.016 0.000 1.051 122 S CB -0.668 62.530 63.200 -0.003 0.000 0.944 122 S HN 0.893 nan 8.310 nan 0.000 0.433 123 E N 1.514 121.697 120.200 -0.027 0.000 2.086 123 E HA -0.343 4.007 4.350 0.000 0.000 0.200 123 E C 2.327 178.904 176.600 -0.039 0.000 1.012 123 E CA 1.669 58.052 56.400 -0.028 0.000 0.812 123 E CB -0.288 29.394 29.700 -0.029 0.000 0.743 123 E HN 0.716 nan 8.360 nan 0.000 0.453 124 Q N 0.134 119.900 119.800 -0.057 0.000 2.119 124 Q HA -0.150 4.190 4.340 0.000 0.000 0.201 124 Q C 2.318 178.273 176.000 -0.075 0.000 0.972 124 Q CA 1.311 57.069 55.803 -0.074 0.000 0.847 124 Q CB -0.099 28.577 28.738 -0.104 0.000 0.903 124 Q HN 0.428 nan 8.270 nan 0.000 0.433 125 L N 0.287 121.466 121.223 -0.073 0.000 2.083 125 L HA -0.162 4.178 4.340 0.000 0.000 0.209 125 L C 2.344 179.200 176.870 -0.023 0.000 1.083 125 L CA 1.568 56.376 54.840 -0.055 0.000 0.752 125 L CB -0.469 41.573 42.059 -0.028 0.000 0.899 125 L HN 0.323 nan 8.230 nan 0.000 0.433 126 T N -1.066 113.477 114.554 -0.019 0.000 2.849 126 T HA -0.158 4.192 4.350 0.000 0.000 0.270 126 T C 1.830 176.522 174.700 -0.013 0.000 1.066 126 T CA 1.543 63.637 62.100 -0.010 0.000 1.130 126 T CB -0.269 68.593 68.868 -0.010 0.000 0.864 126 T HN 0.511 nan 8.240 nan 0.000 0.481 127 S N 0.244 115.931 115.700 -0.023 0.000 2.593 127 S HA 0.405 4.875 4.470 0.000 0.000 0.217 127 S C 1.792 176.380 174.600 -0.021 0.000 0.966 127 S CA 0.282 58.468 58.200 -0.022 0.000 0.914 127 S CB -0.122 63.060 63.200 -0.030 0.000 0.776 127 S HN 0.729 nan 8.310 nan 0.000 0.523 128 G N 0.064 108.852 108.800 -0.019 0.000 2.141 128 G HA2 -0.038 3.922 3.960 0.000 0.000 0.242 128 G HA3 -0.038 3.922 3.960 0.000 0.000 0.242 128 G C 0.221 175.105 174.900 -0.026 0.000 0.982 128 G CA -0.282 44.811 45.100 -0.012 0.000 0.662 128 G HN 1.119 nan 8.290 nan 0.000 0.527 129 G N -1.053 107.715 108.800 -0.053 0.000 2.498 129 G HA2 0.943 4.903 3.960 0.000 0.000 0.312 129 G HA3 0.943 4.903 3.960 0.000 0.000 0.312 129 G C -0.522 174.292 174.900 -0.144 0.000 1.230 129 G CA -0.059 44.992 45.100 -0.082 0.000 0.968 129 G HN 1.673 nan 8.290 nan 0.000 0.481 130 A N 0.462 123.161 122.820 -0.203 0.000 2.429 130 A HA 0.760 5.080 4.320 0.000 0.000 0.289 130 A C -0.519 176.854 177.584 -0.353 0.000 1.043 130 A CA -0.493 51.325 52.037 -0.366 0.000 0.722 130 A CB 1.586 20.208 19.000 -0.630 0.000 1.243 130 A HN 0.815 nan 8.150 nan 0.000 0.415 131 S N 1.039 116.542 115.700 -0.330 0.000 2.552 131 S HA 0.572 5.042 4.470 0.000 0.000 0.314 131 S C -0.381 174.045 174.600 -0.290 0.000 1.099 131 S CA -0.484 57.544 58.200 -0.288 0.000 1.070 131 S CB 1.470 64.547 63.200 -0.204 0.000 0.998 131 S HN 0.752 nan 8.310 nan 0.000 0.474 132 V N 3.667 123.385 119.914 -0.326 0.000 2.394 132 V HA 0.521 4.641 4.120 0.000 0.000 0.282 132 V C -0.080 175.954 176.094 -0.101 0.000 1.031 132 V CA -0.667 61.512 62.300 -0.202 0.000 0.881 132 V CB 1.202 32.891 31.823 -0.222 0.000 0.982 132 V HN 0.615 nan 8.190 nan 0.000 0.451 133 V N 3.872 123.797 119.914 0.018 0.000 2.581 133 V HA 0.482 4.602 4.120 0.000 0.000 0.303 133 V C -0.251 175.886 176.094 0.072 0.000 1.041 133 V CA -0.427 61.855 62.300 -0.030 0.000 0.907 133 V CB 1.928 33.555 31.823 -0.326 0.000 0.994 133 V HN 1.039 nan 8.190 nan 0.000 0.442 134 c N 5.923 124.541 118.600 0.031 0.000 2.396 134 c HA 0.739 5.309 4.570 0.000 0.000 0.321 134 c C -1.007 173.039 174.090 -0.074 0.000 1.233 134 c CA -0.666 55.657 56.329 -0.010 0.000 1.440 134 c CB 0.119 42.605 42.510 -0.040 0.000 2.110 134 c HN 0.664 nan 8.230 nan 0.000 0.473 135 F N 5.834 125.897 119.950 0.188 0.000 2.436 135 F HA 0.676 5.203 4.527 -0.000 0.000 0.340 135 F C -0.116 175.730 175.800 0.076 0.000 1.113 135 F CA -1.050 57.029 58.000 0.131 0.000 1.022 135 F CB 1.433 40.550 39.000 0.194 0.000 1.128 135 F HN 0.277 nan 8.300 nan 0.000 0.466 136 L N 4.350 125.736 121.223 0.271 0.000 2.366 136 L HA 0.384 4.724 4.340 0.000 0.000 0.266 136 L C -0.363 176.704 176.870 0.328 0.000 1.010 136 L CA -0.134 54.809 54.840 0.172 0.000 0.879 136 L CB 0.664 42.723 42.059 0.000 0.000 1.228 136 L HN 0.527 nan 8.230 nan 0.000 0.439 137 N N 2.153 121.015 118.700 0.269 0.000 2.472 137 N HA 0.368 5.108 4.740 0.000 0.000 0.289 137 N C -0.572 175.094 175.510 0.260 0.000 1.156 137 N CA -0.969 52.218 53.050 0.229 0.000 0.940 137 N CB 0.774 39.323 38.487 0.102 0.000 1.200 137 N HN 0.504 nan 8.380 nan 0.000 0.511 138 N N 1.112 119.884 118.700 0.120 0.000 2.676 138 N HA -0.214 4.526 4.740 0.000 0.000 0.290 138 N C -1.378 174.238 175.510 0.176 0.000 1.109 138 N CA 0.867 53.954 53.050 0.062 0.000 0.779 138 N CB -1.167 37.349 38.487 0.048 0.000 0.947 138 N HN 0.364 nan 8.380 nan 0.000 0.566 139 F N -0.650 119.359 119.950 0.098 0.000 2.675 139 F HA 0.828 5.355 4.527 0.000 0.000 0.324 139 F C -0.936 175.047 175.800 0.305 0.000 1.106 139 F CA -1.364 56.699 58.000 0.104 0.000 0.970 139 F CB 1.351 40.261 39.000 -0.151 0.000 1.385 139 F HN 0.055 nan 8.300 nan 0.000 0.489 140 Y N 0.991 121.603 120.300 0.520 0.000 2.474 140 Y HA 0.538 5.088 4.550 -0.000 0.000 0.326 140 Y C -3.021 173.237 175.900 0.597 0.000 1.160 140 Y CA -2.162 56.228 58.100 0.483 0.000 1.056 140 Y CB 2.385 40.990 38.460 0.243 0.000 1.330 140 Y HN 0.447 nan 8.280 nan 0.000 0.447 141 P HA 0.202 nan 4.420 nan 0.000 0.286 141 P C -0.312 177.052 177.300 0.106 0.000 1.293 141 P CA 0.003 62.822 63.100 -0.468 0.000 0.770 141 P CB 0.821 32.334 31.700 -0.311 0.000 1.206 142 K N -1.057 119.219 120.400 -0.206 0.000 2.217 142 K HA -0.022 4.298 4.320 0.000 0.000 0.202 142 K C -0.077 176.644 176.600 0.200 0.000 1.051 142 K CA 0.957 57.128 56.287 -0.193 0.000 0.952 142 K CB -0.859 31.110 32.500 -0.885 0.000 0.736 142 K HN 0.319 nan 8.250 nan 0.000 0.453 143 D N 1.167 121.632 120.400 0.107 0.000 2.487 143 D HA 0.199 4.839 4.640 0.000 0.000 0.243 143 D C -0.623 175.846 176.300 0.282 0.000 1.154 143 D CA 0.856 54.933 54.000 0.128 0.000 0.876 143 D CB 0.481 41.302 40.800 0.036 0.000 1.161 143 D HN 0.192 nan 8.370 nan 0.000 0.478 144 I N 2.056 122.752 120.570 0.209 0.000 2.828 144 I HA 0.248 4.418 4.170 0.000 0.000 0.295 144 I C -1.723 174.457 176.117 0.105 0.000 1.459 144 I CA -0.707 60.667 61.300 0.123 0.000 1.015 144 I CB 1.879 39.808 38.000 -0.119 0.000 1.345 144 I HN 0.251 nan 8.210 nan 0.000 0.449 145 N N 4.739 123.463 118.700 0.040 0.000 2.504 145 N HA 0.602 5.342 4.740 0.000 0.000 0.280 145 N C -1.670 173.832 175.510 -0.014 0.000 1.052 145 N CA -0.455 52.621 53.050 0.042 0.000 0.887 145 N CB 1.830 40.338 38.487 0.035 0.000 1.323 145 N HN 0.240 nan 8.380 nan 0.000 0.509 146 V N 2.720 122.627 119.914 -0.013 0.000 2.539 146 V HA 0.507 4.627 4.120 0.000 0.000 0.292 146 V C 0.034 176.086 176.094 -0.070 0.000 1.045 146 V CA -0.417 61.827 62.300 -0.094 0.000 0.945 146 V CB 1.564 33.310 31.823 -0.129 0.000 0.993 146 V HN 0.556 nan 8.190 nan 0.000 0.464 147 K N 2.347 122.658 120.400 -0.149 0.000 2.464 147 K HA 0.427 4.747 4.320 0.000 0.000 0.253 147 K C -1.861 174.635 176.600 -0.173 0.000 0.933 147 K CA -0.577 55.667 56.287 -0.071 0.000 0.801 147 K CB 2.617 35.098 32.500 -0.032 0.000 1.271 147 K HN 0.638 nan 8.250 nan 0.000 0.430 148 W N 1.866 123.172 121.300 0.010 0.000 2.478 148 W HA 0.373 5.033 4.660 0.000 0.000 0.318 148 W C -0.150 176.372 176.519 0.005 0.000 1.062 148 W CA -0.458 56.898 57.345 0.018 0.000 1.210 148 W CB 1.501 30.978 29.460 0.028 0.000 1.325 148 W HN 0.202 nan 8.180 nan 0.000 0.496 149 K N 3.994 124.546 120.400 0.253 0.000 2.502 149 K HA 0.459 4.779 4.320 0.000 0.000 0.254 149 K C -0.892 175.757 176.600 0.082 0.000 0.947 149 K CA -0.351 56.007 56.287 0.118 0.000 0.834 149 K CB 0.963 33.479 32.500 0.027 0.000 1.112 149 K HN 0.365 nan 8.250 nan 0.000 0.427 150 I N 3.770 124.341 120.570 0.001 0.000 2.337 150 I HA 0.163 4.333 4.170 0.000 0.000 0.285 150 I C -0.613 175.396 176.117 -0.180 0.000 1.041 150 I CA -0.422 60.759 61.300 -0.198 0.000 1.199 150 I CB 0.971 38.809 38.000 -0.271 0.000 1.370 150 I HN 0.683 nan 8.210 nan 0.000 0.470 151 D N 5.346 125.617 120.400 -0.216 0.000 2.737 151 D HA -0.153 4.487 4.640 0.000 0.000 0.243 151 D C 1.197 177.454 176.300 -0.071 0.000 1.109 151 D CA 1.498 55.418 54.000 -0.132 0.000 0.702 151 D CB -0.981 39.782 40.800 -0.063 0.000 1.068 151 D HN 1.060 nan 8.370 nan 0.000 0.432 152 G N -0.974 107.786 108.800 -0.066 0.000 2.270 152 G HA2 -0.370 3.591 3.960 0.000 0.000 0.268 152 G HA3 -0.370 3.591 3.960 0.000 0.000 0.268 152 G C 0.564 175.453 174.900 -0.018 0.000 0.982 152 G CA 0.835 45.912 45.100 -0.038 0.000 0.628 152 G HN 0.734 nan 8.290 nan 0.000 0.544 153 S N 0.352 116.043 115.700 -0.015 0.000 2.525 153 S HA 0.480 4.950 4.470 0.000 0.000 0.278 153 S C 0.183 174.795 174.600 0.020 0.000 1.234 153 S CA -0.433 57.769 58.200 0.003 0.000 1.058 153 S CB 1.224 64.429 63.200 0.009 0.000 0.983 153 S HN 0.399 nan 8.310 nan 0.000 0.495 154 E N 2.328 122.546 120.200 0.031 0.000 2.316 154 E HA 0.171 4.521 4.350 0.000 0.000 0.275 154 E C -0.199 176.439 176.600 0.064 0.000 1.029 154 E CA -0.163 56.271 56.400 0.056 0.000 0.871 154 E CB 0.563 30.291 29.700 0.046 0.000 1.022 154 E HN 0.302 nan 8.360 nan 0.000 0.418 155 R N 2.953 123.515 120.500 0.104 0.000 2.480 155 R HA 0.170 4.510 4.340 0.000 0.000 0.306 155 R C -0.224 176.140 176.300 0.107 0.000 0.958 155 R CA -0.147 56.001 56.100 0.080 0.000 0.861 155 R CB 1.157 31.488 30.300 0.051 0.000 1.171 155 R HN 0.688 nan 8.270 nan 0.000 0.445 156 Q N 1.236 121.076 119.800 0.066 0.000 2.164 156 Q HA 0.133 4.473 4.340 0.000 0.000 0.226 156 Q C 0.048 176.069 176.000 0.035 0.000 0.813 156 Q CA -0.214 55.632 55.803 0.072 0.000 0.978 156 Q CB 1.083 29.862 28.738 0.069 0.000 1.149 156 Q HN 0.374 nan 8.270 nan 0.000 0.489 157 N N 0.844 119.549 118.700 0.009 0.000 2.414 157 N HA 0.197 4.937 4.740 0.000 0.000 0.256 157 N C 0.324 175.808 175.510 -0.043 0.000 1.029 157 N CA 0.900 53.945 53.050 -0.008 0.000 0.948 157 N CB 1.001 39.485 38.487 -0.004 0.000 1.102 157 N HN 0.387 nan 8.380 nan 0.000 0.496 158 G N 2.174 110.948 108.800 -0.044 0.000 2.148 158 G HA2 -0.212 3.748 3.960 0.000 0.000 0.203 158 G HA3 -0.212 3.748 3.960 0.000 0.000 0.203 158 G C -0.317 174.517 174.900 -0.110 0.000 0.993 158 G CA 0.004 45.057 45.100 -0.080 0.000 0.661 158 G HN 0.499 nan 8.290 nan 0.000 0.518 159 V N 1.491 121.366 119.914 -0.064 0.000 2.439 159 V HA 0.705 4.825 4.120 0.000 0.000 0.282 159 V C 0.569 176.669 176.094 0.010 0.000 1.039 159 V CA -0.486 61.791 62.300 -0.040 0.000 0.913 159 V CB 1.720 33.582 31.823 0.066 0.000 0.983 159 V HN 0.283 nan 8.190 nan 0.000 0.460 160 L N 5.227 126.453 121.223 0.004 0.000 2.406 160 L HA 0.544 4.884 4.340 0.000 0.000 0.270 160 L C -0.567 176.298 176.870 -0.007 0.000 0.982 160 L CA -0.457 54.391 54.840 0.013 0.000 0.843 160 L CB 1.777 43.834 42.059 -0.003 0.000 1.225 160 L HN 0.631 nan 8.230 nan 0.000 0.412 161 N N 1.614 120.293 118.700 -0.036 0.000 2.472 161 N HA 0.531 5.271 4.740 0.000 0.000 0.289 161 N C -0.725 174.608 175.510 -0.296 0.000 1.156 161 N CA -0.368 52.526 53.050 -0.261 0.000 0.940 161 N CB 2.325 40.536 38.487 -0.460 0.000 1.200 161 N HN 0.421 nan 8.380 nan 0.000 0.511 162 S N 0.264 115.661 115.700 -0.505 0.000 2.543 162 S HA 0.541 5.011 4.470 0.000 0.000 0.271 162 S C -1.900 172.560 174.600 -0.234 0.000 1.148 162 S CA -0.784 57.322 58.200 -0.157 0.000 0.914 162 S CB 0.693 63.894 63.200 0.001 0.000 1.096 162 S HN 0.462 nan 8.310 nan 0.000 0.471 163 W N 2.818 124.170 121.300 0.086 0.000 2.706 163 W HA 0.437 5.097 4.660 -0.000 0.000 0.346 163 W C 0.479 177.042 176.519 0.074 0.000 1.071 163 W CA -0.892 56.506 57.345 0.090 0.000 1.206 163 W CB 1.862 31.358 29.460 0.061 0.000 1.413 163 W HN 0.791 nan 8.180 nan 0.000 0.542 164 T N -1.631 113.104 114.554 0.302 0.000 2.897 164 T HA 0.299 4.649 4.350 0.000 0.000 0.278 164 T C -0.150 174.696 174.700 0.243 0.000 0.981 164 T CA -0.634 61.583 62.100 0.195 0.000 0.973 164 T CB 1.668 70.600 68.868 0.106 0.000 1.092 164 T HN 0.136 nan 8.240 nan 0.000 0.543 165 D N 0.250 120.750 120.400 0.166 0.000 2.387 165 D HA 0.188 4.828 4.640 0.000 0.000 0.251 165 D C 0.218 176.589 176.300 0.117 0.000 1.141 165 D CA -0.403 53.710 54.000 0.187 0.000 0.987 165 D CB 0.646 41.505 40.800 0.098 0.000 1.116 165 D HN 0.710 nan 8.370 nan 0.000 0.491 166 Q N 0.881 120.719 119.800 0.064 0.000 2.269 166 Q HA -0.082 4.258 4.340 0.000 0.000 0.300 166 Q C -0.561 175.307 176.000 -0.220 0.000 1.070 166 Q CA 0.134 55.696 55.803 -0.403 0.000 0.957 166 Q CB 0.358 28.937 28.738 -0.265 0.000 1.131 166 Q HN 0.248 nan 8.270 nan 0.000 0.377 167 D N 1.651 121.894 120.400 -0.263 0.000 2.525 167 D HA -0.058 4.582 4.640 0.000 0.000 0.235 167 D C 0.268 176.503 176.300 -0.109 0.000 1.137 167 D CA 0.643 54.555 54.000 -0.146 0.000 0.868 167 D CB 0.859 41.575 40.800 -0.140 0.000 1.180 167 D HN 0.593 nan 8.370 nan 0.000 0.465 168 S N 2.560 118.219 115.700 -0.069 0.000 2.453 168 S HA -0.099 4.371 4.470 0.000 0.000 0.231 168 S C 1.198 175.770 174.600 -0.047 0.000 1.005 168 S CA 0.827 58.998 58.200 -0.049 0.000 0.949 168 S CB 0.008 63.189 63.200 -0.032 0.000 0.774 168 S HN 0.495 nan 8.310 nan 0.000 0.510 169 K N 1.755 122.122 120.400 -0.054 0.000 2.216 169 K HA 0.103 4.423 4.320 0.000 0.000 0.207 169 K C 1.400 177.965 176.600 -0.058 0.000 1.041 169 K CA 0.964 57.222 56.287 -0.047 0.000 0.966 169 K CB -0.139 32.337 32.500 -0.039 0.000 0.955 169 K HN 0.314 nan 8.250 nan 0.000 0.468 170 D N 0.487 120.845 120.400 -0.070 0.000 2.340 170 D HA 0.043 4.683 4.640 0.000 0.000 0.217 170 D C -0.506 175.726 176.300 -0.113 0.000 1.081 170 D CA 0.113 54.066 54.000 -0.078 0.000 0.842 170 D CB 0.290 41.054 40.800 -0.060 0.000 0.934 170 D HN -0.010 nan 8.370 nan 0.000 0.511 171 S N -0.132 115.487 115.700 -0.136 0.000 3.477 171 S HA -0.173 4.297 4.470 0.000 0.000 0.357 171 S C 0.525 174.972 174.600 -0.255 0.000 1.083 171 S CA 1.142 59.229 58.200 -0.189 0.000 1.042 171 S CB -2.309 60.794 63.200 -0.161 0.000 0.911 171 S HN 0.782 nan 8.310 nan 0.000 0.490 172 T N -1.484 112.913 114.554 -0.262 0.000 2.910 172 T HA 0.774 5.124 4.350 0.000 0.000 0.279 172 T C -0.352 174.022 174.700 -0.544 0.000 0.989 172 T CA -0.692 61.245 62.100 -0.273 0.000 0.968 172 T CB 0.889 69.682 68.868 -0.126 0.000 1.135 172 T HN 0.126 nan 8.240 nan 0.000 0.562 173 Y N -0.784 119.318 120.300 -0.330 0.000 2.562 173 Y HA 0.701 5.251 4.550 -0.000 0.000 0.343 173 Y C 0.361 175.878 175.900 -0.638 0.000 1.025 173 Y CA -0.916 56.890 58.100 -0.490 0.000 1.082 173 Y CB 2.601 40.666 38.460 -0.659 0.000 1.264 173 Y HN 0.752 nan 8.280 nan 0.000 0.478 174 S N 2.466 118.111 115.700 -0.092 0.000 2.564 174 S HA 0.760 5.230 4.470 0.000 0.000 0.274 174 S C -1.378 173.337 174.600 0.190 0.000 1.124 174 S CA -0.873 57.364 58.200 0.062 0.000 0.869 174 S CB 1.932 65.153 63.200 0.034 0.000 1.105 174 S HN 0.649 nan 8.310 nan 0.000 0.472 175 M N 2.125 121.863 119.600 0.230 0.000 2.520 175 M HA 0.669 5.149 4.480 0.000 0.000 0.283 175 M C -1.699 174.633 176.300 0.054 0.000 1.237 175 M CA -0.365 54.928 55.300 -0.012 0.000 0.885 175 M CB 2.073 34.557 32.600 -0.193 0.000 1.727 175 M HN 0.670 nan 8.290 nan 0.000 0.468 176 S N 2.118 117.801 115.700 -0.028 0.000 2.538 176 S HA 0.744 5.214 4.470 0.000 0.000 0.288 176 S C -1.360 173.222 174.600 -0.029 0.000 1.108 176 S CA -0.511 57.778 58.200 0.148 0.000 0.971 176 S CB 2.040 65.442 63.200 0.337 0.000 1.041 176 S HN 0.790 nan 8.310 nan 0.000 0.483 177 S N 2.202 117.920 115.700 0.031 0.000 2.561 177 S HA 0.713 5.183 4.470 0.000 0.000 0.303 177 S C -1.021 173.699 174.600 0.199 0.000 1.110 177 S CA -0.393 57.868 58.200 0.102 0.000 1.034 177 S CB 1.234 64.543 63.200 0.183 0.000 1.010 177 S HN 0.842 nan 8.310 nan 0.000 0.482 178 T N 4.967 119.572 114.554 0.085 0.000 2.812 178 T HA 0.485 4.835 4.350 0.000 0.000 0.282 178 T C -1.084 173.492 174.700 -0.206 0.000 0.990 178 T CA -0.437 61.637 62.100 -0.043 0.000 0.960 178 T CB 1.167 69.988 68.868 -0.077 0.000 0.948 178 T HN 0.497 nan 8.240 nan 0.000 0.438 179 L N 3.790 124.715 121.223 -0.496 0.000 2.280 179 L HA 0.581 4.921 4.340 0.000 0.000 0.287 179 L C -0.326 176.283 176.870 -0.436 0.000 1.023 179 L CA 0.105 54.542 54.840 -0.671 0.000 0.819 179 L CB 1.128 42.368 42.059 -1.365 0.000 1.212 179 L HN 0.602 nan 8.230 nan 0.000 0.420 180 T N 6.558 120.940 114.554 -0.288 0.000 2.770 180 T HA 0.716 5.066 4.350 0.000 0.000 0.283 180 T C -0.270 174.330 174.700 -0.166 0.000 0.988 180 T CA -0.224 61.748 62.100 -0.214 0.000 0.957 180 T CB 0.753 69.531 68.868 -0.149 0.000 0.930 180 T HN 0.428 nan 8.240 nan 0.000 0.443 181 L N 1.633 122.761 121.223 -0.158 0.000 2.194 181 L HA 0.748 5.088 4.340 0.000 0.000 0.248 181 L C 0.760 177.596 176.870 -0.057 0.000 1.071 181 L CA -1.303 53.490 54.840 -0.078 0.000 0.901 181 L CB 1.356 43.402 42.059 -0.021 0.000 1.497 181 L HN 0.593 nan 8.230 nan 0.000 0.442 182 T N -3.819 110.741 114.554 0.009 0.000 2.902 182 T HA 0.272 4.622 4.350 0.000 0.000 0.280 182 T C 0.734 175.477 174.700 0.071 0.000 0.992 182 T CA -0.673 61.439 62.100 0.020 0.000 1.015 182 T CB 1.405 70.293 68.868 0.033 0.000 1.044 182 T HN 0.587 nan 8.240 nan 0.000 0.520 183 K N 0.305 120.738 120.400 0.055 0.000 2.113 183 K HA -0.178 4.142 4.320 0.000 0.000 0.208 183 K C 1.161 177.866 176.600 0.175 0.000 1.047 183 K CA 1.873 58.226 56.287 0.110 0.000 0.928 183 K CB -0.261 32.278 32.500 0.064 0.000 0.716 183 K HN 0.632 nan 8.250 nan 0.000 0.446 184 D N 0.503 120.973 120.400 0.117 0.000 2.087 184 D HA -0.202 4.438 4.640 0.000 0.000 0.210 184 D C 1.614 177.999 176.300 0.141 0.000 0.973 184 D CA 1.379 55.442 54.000 0.105 0.000 0.882 184 D CB -0.616 40.225 40.800 0.067 0.000 1.019 184 D HN 0.430 nan 8.370 nan 0.000 0.450 185 E N -0.035 120.253 120.200 0.146 0.000 2.448 185 E HA -0.245 4.105 4.350 0.000 0.000 0.203 185 E C 1.726 178.532 176.600 0.343 0.000 1.046 185 E CA 0.796 57.321 56.400 0.208 0.000 0.871 185 E CB -0.336 29.465 29.700 0.169 0.000 0.790 185 E HN 0.510 nan 8.360 nan 0.000 0.545 186 Y N 0.730 121.131 120.300 0.169 0.000 2.441 186 Y HA 0.214 4.764 4.550 0.000 0.000 0.288 186 Y C 1.538 177.597 175.900 0.266 0.000 1.118 186 Y CA 0.740 58.960 58.100 0.201 0.000 1.215 186 Y CB 0.357 38.825 38.460 0.014 0.000 1.118 186 Y HN -0.060 nan 8.280 nan 0.000 0.547 187 E N 1.018 121.246 120.200 0.046 0.000 2.511 187 E HA -0.063 4.287 4.350 0.000 0.000 0.196 187 E C 1.010 177.570 176.600 -0.066 0.000 1.066 187 E CA 0.261 56.612 56.400 -0.083 0.000 0.871 187 E CB 0.010 29.750 29.700 0.067 0.000 0.863 187 E HN 0.568 nan 8.360 nan 0.000 0.520 188 R N -0.181 120.307 120.500 -0.020 0.000 2.609 188 R HA 0.207 4.547 4.340 0.000 0.000 0.326 188 R C -0.576 175.500 176.300 -0.373 0.000 1.090 188 R CA -0.114 55.898 56.100 -0.147 0.000 1.072 188 R CB 0.029 30.243 30.300 -0.144 0.000 1.330 188 R HN 0.030 nan 8.270 nan 0.000 0.572 189 H N -0.950 118.042 119.070 -0.130 0.000 2.961 189 H HA 0.363 4.919 4.556 0.000 0.000 0.371 189 H C -0.265 174.882 175.328 -0.302 0.000 1.190 189 H CA -0.922 54.993 56.048 -0.222 0.000 1.138 189 H CB 1.843 31.446 29.762 -0.265 0.000 1.816 189 H HN -0.041 nan 8.280 nan 0.000 0.551 190 N N -0.007 118.555 118.700 -0.230 0.000 2.513 190 N HA 0.044 4.784 4.740 0.000 0.000 0.196 190 N C -0.029 175.259 175.510 -0.370 0.000 1.041 190 N CA 0.316 53.227 53.050 -0.231 0.000 0.916 190 N CB 0.296 38.691 38.487 -0.154 0.000 1.172 190 N HN 0.230 nan 8.380 nan 0.000 0.444 191 S N 0.218 115.645 115.700 -0.454 0.000 2.480 191 S HA 0.468 4.938 4.470 0.000 0.000 0.286 191 S C -1.351 172.792 174.600 -0.762 0.000 1.180 191 S CA -0.396 57.514 58.200 -0.484 0.000 1.075 191 S CB 0.331 63.370 63.200 -0.268 0.000 0.996 191 S HN 0.106 nan 8.310 nan 0.000 0.487 192 Y N 1.583 121.614 120.300 -0.447 0.000 2.350 192 Y HA 0.417 4.967 4.550 0.000 0.000 0.338 192 Y C 0.492 176.356 175.900 -0.060 0.000 0.961 192 Y CA -0.648 57.305 58.100 -0.245 0.000 1.100 192 Y CB 1.953 40.182 38.460 -0.386 0.000 1.179 192 Y HN 0.424 nan 8.280 nan 0.000 0.454 193 T N 2.337 117.018 114.554 0.211 0.000 2.841 193 T HA 0.300 4.650 4.350 0.000 0.000 0.283 193 T C -1.237 173.364 174.700 -0.166 0.000 1.000 193 T CA -0.571 61.561 62.100 0.053 0.000 0.977 193 T CB 1.166 70.022 68.868 -0.021 0.000 0.979 193 T HN 0.721 nan 8.240 nan 0.000 0.446 194 c N 4.034 122.405 118.600 -0.382 0.000 2.264 194 c HA 0.558 5.128 4.570 0.000 0.000 0.322 194 c C 0.108 173.948 174.090 -0.417 0.000 1.210 194 c CA -0.475 55.389 56.329 -0.775 0.000 1.539 194 c CB -1.113 40.938 42.510 -0.764 0.000 2.167 194 c HN 0.980 nan 8.230 nan 0.000 0.463 195 E N 3.426 123.402 120.200 -0.374 0.000 2.179 195 E HA 0.722 5.072 4.350 0.000 0.000 0.275 195 E C -0.819 175.661 176.600 -0.201 0.000 0.945 195 E CA -0.304 55.966 56.400 -0.217 0.000 0.792 195 E CB 1.701 31.316 29.700 -0.143 0.000 1.125 195 E HN 0.877 nan 8.360 nan 0.000 0.397 196 A N 2.676 125.406 122.820 -0.151 0.000 2.402 196 A HA 0.435 4.755 4.320 0.000 0.000 0.291 196 A C -0.741 176.793 177.584 -0.084 0.000 1.051 196 A CA -0.807 51.149 52.037 -0.134 0.000 0.716 196 A CB 1.360 20.249 19.000 -0.186 0.000 1.223 196 A HN 0.558 nan 8.150 nan 0.000 0.425 197 T N 0.291 114.816 114.554 -0.048 0.000 2.767 197 T HA 0.648 4.998 4.350 0.000 0.000 0.284 197 T C -0.507 174.219 174.700 0.043 0.000 0.973 197 T CA -0.322 61.774 62.100 -0.007 0.000 0.996 197 T CB 1.003 69.867 68.868 -0.006 0.000 0.927 197 T HN 0.779 nan 8.240 nan 0.000 0.456 198 H N 1.021 120.047 119.070 -0.074 0.000 2.768 198 H HA 0.465 5.021 4.556 0.000 0.000 0.371 198 H C 0.797 176.116 175.328 -0.015 0.000 1.151 198 H CA -1.030 54.978 56.048 -0.066 0.000 1.165 198 H CB 1.821 31.515 29.762 -0.113 0.000 1.722 198 H HN 0.486 nan 8.280 nan 0.000 0.543 199 K N 0.784 120.918 120.400 -0.444 0.000 2.107 199 K HA -0.173 4.147 4.320 0.000 0.000 0.211 199 K C 1.720 178.200 176.600 -0.200 0.000 1.049 199 K CA 2.054 58.164 56.287 -0.295 0.000 0.927 199 K CB -0.476 31.830 32.500 -0.324 0.000 0.714 199 K HN 0.601 nan 8.250 nan 0.000 0.452 200 T N -0.312 114.083 114.554 -0.265 0.000 3.026 200 T HA -0.057 4.293 4.350 0.000 0.000 0.271 200 T C -0.039 174.685 174.700 0.040 0.000 1.149 200 T CA 0.802 62.907 62.100 0.008 0.000 1.088 200 T CB -0.172 68.863 68.868 0.278 0.000 0.857 200 T HN 0.166 nan 8.240 nan 0.000 0.551 201 S N -1.555 114.153 115.700 0.014 0.000 2.556 201 S HA 0.344 4.814 4.470 0.000 0.000 0.280 201 S C 0.816 175.419 174.600 0.004 0.000 1.141 201 S CA -0.250 57.962 58.200 0.019 0.000 0.883 201 S CB 1.430 64.651 63.200 0.035 0.000 1.103 201 S HN 0.299 nan 8.310 nan 0.000 0.453 202 T N -0.233 114.321 114.554 0.001 0.000 3.065 202 T HA 0.178 4.528 4.350 0.000 0.000 0.252 202 T C 0.444 175.142 174.700 -0.003 0.000 1.099 202 T CA 0.103 62.201 62.100 -0.003 0.000 1.063 202 T CB -0.187 68.679 68.868 -0.003 0.000 0.948 202 T HN 0.470 nan 8.240 nan 0.000 0.506 203 S N 3.700 119.400 115.700 -0.001 0.000 2.466 203 S HA 0.440 4.910 4.470 0.000 0.000 0.313 203 S C -2.764 171.831 174.600 -0.009 0.000 1.078 203 S CA -1.460 56.737 58.200 -0.005 0.000 1.115 203 S CB 0.458 63.657 63.200 -0.002 0.000 1.006 203 S HN 0.239 nan 8.310 nan 0.000 0.487 204 P HA 0.000 nan 4.420 nan 0.000 0.257 204 P C -0.237 177.042 177.300 -0.035 0.000 1.162 204 P CA 0.235 63.319 63.100 -0.027 0.000 0.762 204 P CB 0.170 31.850 31.700 -0.033 0.000 0.753 205 I N 3.105 123.649 120.570 -0.044 0.000 2.588 205 I HA 0.111 4.281 4.170 0.000 0.000 0.283 205 I C 0.615 176.688 176.117 -0.073 0.000 1.119 205 I CA -0.114 61.156 61.300 -0.050 0.000 1.419 205 I CB 0.589 38.556 38.000 -0.055 0.000 1.394 205 I HN 0.060 nan 8.210 nan 0.000 0.562 206 V N 6.084 125.961 119.914 -0.062 0.000 2.656 206 V HA 0.480 4.600 4.120 0.000 0.000 0.307 206 V C -0.425 175.631 176.094 -0.062 0.000 1.051 206 V CA -0.730 61.526 62.300 -0.074 0.000 0.893 206 V CB 2.175 33.963 31.823 -0.057 0.000 0.999 206 V HN 0.558 nan 8.190 nan 0.000 0.426 207 K N 2.024 122.379 120.400 -0.076 0.000 2.578 207 K HA 0.776 5.096 4.320 0.000 0.000 0.250 207 K C -0.882 175.720 176.600 0.004 0.000 0.955 207 K CA -0.016 56.245 56.287 -0.043 0.000 0.825 207 K CB 2.050 34.509 32.500 -0.068 0.000 1.151 207 K HN 0.800 nan 8.250 nan 0.000 0.432 208 S N 1.911 117.648 115.700 0.061 0.000 2.811 208 S HA 0.850 5.320 4.470 0.000 0.000 0.311 208 S C -1.495 173.265 174.600 0.268 0.000 1.152 208 S CA -0.776 57.501 58.200 0.129 0.000 0.864 208 S CB 0.960 64.171 63.200 0.020 0.000 1.226 208 S HN 0.487 nan 8.310 nan 0.000 0.541 209 F N -0.238 119.764 119.950 0.086 0.000 2.725 209 F HA 0.696 5.223 4.527 -0.000 0.000 0.309 209 F C -1.457 174.418 175.800 0.125 0.000 1.132 209 F CA -0.906 57.148 58.000 0.090 0.000 0.957 209 F CB 0.788 39.845 39.000 0.095 0.000 1.286 209 F HN 0.547 nan 8.300 nan 0.000 0.440 210 N N 0.835 119.610 118.700 0.126 0.000 2.384 210 N HA 0.515 5.255 4.740 0.000 0.000 0.301 210 N C -1.219 174.419 175.510 0.214 0.000 1.133 210 N CA -0.879 52.186 53.050 0.024 0.000 0.853 210 N CB 1.681 40.181 38.487 0.022 0.000 1.241 210 N HN 0.758 nan 8.380 nan 0.000 0.502 211 R N 2.563 123.149 120.500 0.143 0.000 2.446 211 R HA 0.089 4.429 4.340 0.000 0.000 0.325 211 R C -0.383 176.016 176.300 0.165 0.000 0.997 211 R CA 0.495 56.723 56.100 0.212 0.000 1.010 211 R CB -0.604 29.748 30.300 0.086 0.000 0.946 211 R HN 0.711 nan 8.270 nan 0.000 0.422 212 N N 0.000 118.820 118.700 0.200 0.000 1.763 212 N HA 0.000 4.740 4.740 0.000 0.000 0.220 212 N CA 0.000 53.129 53.050 0.132 0.000 0.885 212 N CB 0.000 38.541 38.487 0.089 0.000 1.341 212 N HN 0.000 nan 8.380 nan 0.000 0.667