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 1for_1_L DATA FIRST_RESID 1 DATA SEQUENCE QIVLTQSPAI MSAFPGEKVT ITcSATSSVN YMHWFQQKPG TSPKLWIYSS DATA SEQUENCE SNLASGVPAR FSGSGSGTSY SLTISRMEAE DAATYYcQQR SSYPITFGSG DATA SEQUENCE TKLEIKRADA APTVSIFPPS SEQLTSGGAS VVcFLNNFYP KDINVKWKID DATA SEQUENCE GSERQNGVLN SWTDQDSKDS TYSMSSTLTL TKDEYERHNS YTcEATHKTS DATA SEQUENCE TSPIVKSFNR 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 Q HA 0.000 nan 4.340 nan 0.000 0.214 1 Q C 0.000 176.001 176.000 0.002 0.000 1.003 1 Q CA 0.000 55.809 55.803 0.010 0.000 1.022 1 Q CB 0.000 28.746 28.738 0.013 0.000 1.108 2 I N 1.065 121.628 120.570 -0.011 0.000 2.436 2 I HA 0.196 4.366 4.170 0.000 0.000 0.289 2 I C 0.042 176.148 176.117 -0.018 0.000 1.083 2 I CA -0.485 60.804 61.300 -0.019 0.000 1.372 2 I CB 0.793 38.767 38.000 -0.043 0.000 1.408 2 I HN -0.130 nan 8.210 nan 0.000 0.516 3 V N 8.126 128.038 119.914 -0.004 0.000 2.407 3 V HA 0.287 4.408 4.120 0.000 0.000 0.278 3 V C 0.232 176.328 176.094 0.003 0.000 1.037 3 V CA -0.552 61.751 62.300 0.004 0.000 0.900 3 V CB 1.371 33.203 31.823 0.014 0.000 0.983 3 V HN 0.448 nan 8.190 nan 0.000 0.459 4 L N 4.747 125.971 121.223 0.002 0.000 2.262 4 L HA 0.465 4.805 4.340 0.000 0.000 0.288 4 L C 0.233 177.119 176.870 0.026 0.000 1.035 4 L CA -0.198 54.641 54.840 -0.002 0.000 0.820 4 L CB 1.076 43.109 42.059 -0.044 0.000 1.204 4 L HN 0.531 nan 8.230 nan 0.000 0.424 5 T N 2.835 117.411 114.554 0.036 0.000 2.744 5 T HA 0.274 4.624 4.350 0.000 0.000 0.291 5 T C -0.080 174.658 174.700 0.063 0.000 0.957 5 T CA -0.401 61.728 62.100 0.048 0.000 1.002 5 T CB 1.155 70.051 68.868 0.046 0.000 0.919 5 T HN 0.483 nan 8.240 nan 0.000 0.468 6 Q N 1.974 121.816 119.800 0.069 0.000 2.290 6 Q HA 0.531 4.871 4.340 0.000 0.000 0.259 6 Q C -0.713 175.338 176.000 0.085 0.000 0.941 6 Q CA -0.497 55.361 55.803 0.092 0.000 0.912 6 Q CB 1.477 30.272 28.738 0.095 0.000 1.244 6 Q HN 0.543 nan 8.270 nan 0.000 0.441 7 S N 3.853 119.612 115.700 0.098 0.000 2.532 7 S HA 0.579 5.049 4.470 0.000 0.000 0.299 7 S C -2.425 172.222 174.600 0.077 0.000 1.105 7 S CA -1.093 57.152 58.200 0.075 0.000 1.018 7 S CB 1.705 64.943 63.200 0.065 0.000 1.021 7 S HN 0.468 nan 8.310 nan 0.000 0.483 8 P HA 0.402 nan 4.420 nan 0.000 0.281 8 P C 0.192 177.518 177.300 0.042 0.000 1.264 8 P CA -0.568 62.558 63.100 0.043 0.000 0.824 8 P CB 1.078 32.797 31.700 0.032 0.000 1.092 9 A N 1.653 124.492 122.820 0.032 0.000 2.015 9 A HA 0.083 4.404 4.320 0.000 0.000 0.219 9 A C 1.166 178.760 177.584 0.017 0.000 1.163 9 A CA 1.168 53.219 52.037 0.025 0.000 0.646 9 A CB -0.624 18.387 19.000 0.018 0.000 0.806 9 A HN 0.636 nan 8.150 nan 0.000 0.448 10 I N -1.101 119.479 120.570 0.018 0.000 2.842 10 I HA 0.516 4.686 4.170 0.000 0.000 0.297 10 I C -1.636 174.493 176.117 0.021 0.000 1.380 10 I CA -1.130 60.180 61.300 0.017 0.000 1.018 10 I CB 1.883 39.886 38.000 0.005 0.000 1.311 10 I HN 0.438 nan 8.210 nan 0.000 0.439 11 M N 4.146 123.762 119.600 0.027 0.000 2.694 11 M HA 0.573 5.053 4.480 0.000 0.000 0.276 11 M C -1.762 174.558 176.300 0.035 0.000 1.167 11 M CA -0.555 54.761 55.300 0.027 0.000 0.849 11 M CB 1.948 34.562 32.600 0.023 0.000 1.705 11 M HN 0.446 nan 8.290 nan 0.000 0.504 12 S N 0.892 116.613 115.700 0.036 0.000 2.568 12 S HA 1.034 5.504 4.470 0.000 0.000 0.293 12 S C -0.905 173.709 174.600 0.023 0.000 1.089 12 S CA -0.221 58.000 58.200 0.036 0.000 0.945 12 S CB 2.245 65.479 63.200 0.057 0.000 1.077 12 S HN 1.534 nan 8.310 nan 0.000 0.485 13 A N 1.484 124.304 122.820 0.001 0.000 2.520 13 A HA 0.727 5.047 4.320 0.000 0.000 0.298 13 A C -1.258 176.329 177.584 0.005 0.000 1.051 13 A CA -0.664 51.387 52.037 0.024 0.000 0.690 13 A CB 0.756 19.771 19.000 0.024 0.000 1.281 13 A HN 0.693 nan 8.150 nan 0.000 0.402 14 F N 2.812 122.761 119.950 -0.001 0.000 2.418 14 F HA 0.436 4.963 4.527 0.000 0.000 0.341 14 F C -1.502 174.282 175.800 -0.026 0.000 1.120 14 F CA -1.456 56.533 58.000 -0.018 0.000 1.232 14 F CB 1.011 40.002 39.000 -0.015 0.000 1.175 14 F HN 0.337 nan 8.300 nan 0.000 0.569 15 P HA 0.166 nan 4.420 nan 0.000 0.268 15 P C 0.364 177.717 177.300 0.087 0.000 1.205 15 P CA 0.821 63.989 63.100 0.113 0.000 0.771 15 P CB 0.969 32.723 31.700 0.090 0.000 0.858 16 G N 1.816 110.637 108.800 0.035 0.000 2.238 16 G HA2 -0.175 3.785 3.960 0.000 0.000 0.217 16 G HA3 -0.175 3.785 3.960 0.000 0.000 0.217 16 G C 0.053 174.952 174.900 -0.002 0.000 0.996 16 G CA -0.310 44.794 45.100 0.007 0.000 0.632 16 G HN 0.565 nan 8.290 nan 0.000 0.503 17 E N 0.691 120.903 120.200 0.019 0.000 2.374 17 E HA 0.433 4.784 4.350 0.000 0.000 0.260 17 E C 0.158 176.740 176.600 -0.030 0.000 1.101 17 E CA -0.319 56.085 56.400 0.007 0.000 0.907 17 E CB 0.918 30.643 29.700 0.042 0.000 1.014 17 E HN 0.303 nan 8.360 nan 0.000 0.427 18 K N 1.647 122.024 120.400 -0.038 0.000 2.211 18 K HA 0.302 4.622 4.320 0.000 0.000 0.275 18 K C -1.281 175.279 176.600 -0.066 0.000 1.024 18 K CA -0.430 55.817 56.287 -0.066 0.000 0.887 18 K CB 0.873 33.338 32.500 -0.059 0.000 1.084 18 K HN 0.185 nan 8.250 nan 0.000 0.463 19 V N 3.189 123.043 119.914 -0.100 0.000 2.581 19 V HA 0.402 4.522 4.120 0.000 0.000 0.303 19 V C -0.550 175.476 176.094 -0.112 0.000 1.041 19 V CA -0.717 61.525 62.300 -0.097 0.000 0.907 19 V CB 1.954 33.707 31.823 -0.116 0.000 0.994 19 V HN 0.883 nan 8.190 nan 0.000 0.442 20 T N 5.531 120.037 114.554 -0.081 0.000 2.985 20 T HA 0.562 4.912 4.350 0.000 0.000 0.315 20 T C -0.421 174.254 174.700 -0.042 0.000 1.001 20 T CA -0.120 61.935 62.100 -0.074 0.000 1.016 20 T CB 0.586 69.425 68.868 -0.048 0.000 0.993 20 T HN 0.366 nan 8.240 nan 0.000 0.454 21 I N 3.333 123.869 120.570 -0.057 0.000 2.488 21 I HA 0.534 4.704 4.170 0.000 0.000 0.299 21 I C 0.817 177.010 176.117 0.128 0.000 0.984 21 I CA -0.565 60.755 61.300 0.033 0.000 1.250 21 I CB 1.651 39.672 38.000 0.035 0.000 1.389 21 I HN 0.592 nan 8.210 nan 0.000 0.488 22 T N 1.857 116.537 114.554 0.209 0.000 2.893 22 T HA 0.518 4.868 4.350 0.000 0.000 0.291 22 T C -0.942 173.955 174.700 0.328 0.000 1.028 22 T CA -0.758 61.506 62.100 0.274 0.000 0.995 22 T CB 1.660 70.625 68.868 0.162 0.000 1.051 22 T HN 0.678 nan 8.240 nan 0.000 0.470 23 c N 3.379 122.200 118.600 0.368 0.000 2.396 23 c HA 0.872 5.443 4.570 0.000 0.000 0.321 23 c C -0.378 173.831 174.090 0.199 0.000 1.233 23 c CA -0.219 56.234 56.329 0.206 0.000 1.440 23 c CB 0.272 42.792 42.510 0.017 0.000 2.110 23 c HN 1.173 nan 8.230 nan 0.000 0.473 24 S N 4.597 120.371 115.700 0.124 0.000 2.594 24 S HA 0.839 5.309 4.470 0.000 0.000 0.296 24 S C -0.489 174.156 174.600 0.075 0.000 1.124 24 S CA -0.397 57.876 58.200 0.122 0.000 1.011 24 S CB 1.507 64.766 63.200 0.097 0.000 1.016 24 S HN 1.436 nan 8.310 nan 0.000 0.485 25 A N 2.066 124.935 122.820 0.082 0.000 2.269 25 A HA 0.723 5.043 4.320 0.000 0.000 0.319 25 A C 1.178 178.785 177.584 0.038 0.000 1.110 25 A CA -0.452 51.608 52.037 0.039 0.000 0.847 25 A CB 0.242 19.254 19.000 0.020 0.000 1.161 25 A HN 1.055 nan 8.150 nan 0.000 0.497 26 T N -0.918 113.649 114.554 0.020 0.000 3.085 26 T HA 0.241 4.591 4.350 0.000 0.000 0.263 26 T C 0.549 175.260 174.700 0.018 0.000 1.127 26 T CA 0.986 63.097 62.100 0.019 0.000 1.103 26 T CB -0.181 68.694 68.868 0.013 0.000 0.921 26 T HN 0.446 nan 8.240 nan 0.000 0.510 27 S N 0.016 115.727 115.700 0.018 0.000 2.547 27 S HA 0.498 4.968 4.470 0.000 0.000 0.270 27 S C -0.522 174.094 174.600 0.027 0.000 1.150 27 S CA -0.792 57.419 58.200 0.018 0.000 0.850 27 S CB 2.026 65.231 63.200 0.008 0.000 1.118 27 S HN 0.250 nan 8.310 nan 0.000 0.461 28 S N 1.169 116.888 115.700 0.032 0.000 2.571 28 S HA 0.264 4.734 4.470 0.000 0.000 0.298 28 S C -0.435 174.184 174.600 0.032 0.000 1.280 28 S CA 0.147 58.376 58.200 0.048 0.000 1.052 28 S CB -0.136 63.085 63.200 0.036 0.000 0.799 28 S HN 0.464 nan 8.310 nan 0.000 0.501 29 V N 5.423 125.376 119.914 0.065 0.000 2.925 29 V HA 0.335 4.455 4.120 0.000 0.000 0.311 29 V C 1.006 177.114 176.094 0.022 0.000 1.104 29 V CA -0.944 61.339 62.300 -0.030 0.000 0.954 29 V CB 2.155 33.902 31.823 -0.125 0.000 1.022 29 V HN 0.952 nan 8.190 nan 0.000 0.427 30 N N 1.152 119.792 118.700 -0.100 0.000 2.270 30 N HA 0.019 4.759 4.740 0.000 0.000 0.181 30 N C -0.491 175.124 175.510 0.174 0.000 1.016 30 N CA 1.405 54.471 53.050 0.026 0.000 0.870 30 N CB 0.290 38.790 38.487 0.022 0.000 0.979 30 N HN 0.761 nan 8.380 nan 0.000 0.431 31 Y N -2.999 117.255 120.300 -0.077 0.000 2.732 31 Y HA 0.503 5.053 4.550 0.000 0.000 0.342 31 Y C -1.621 173.986 175.900 -0.488 0.000 1.203 31 Y CA -1.378 56.614 58.100 -0.179 0.000 1.092 31 Y CB 0.633 39.019 38.460 -0.124 0.000 1.345 31 Y HN -0.343 nan 8.280 nan 0.000 0.458 32 M N 1.955 121.338 119.600 -0.362 0.000 2.464 32 M HA 0.420 4.900 4.480 0.000 0.000 0.308 32 M C -1.436 174.720 176.300 -0.240 0.000 1.127 32 M CA -0.548 54.461 55.300 -0.486 0.000 0.913 32 M CB 2.124 34.333 32.600 -0.651 0.000 1.689 32 M HN 1.028 nan 8.290 nan 0.000 0.445 33 H N -0.207 118.800 119.070 -0.105 0.000 2.595 33 H HA 0.588 5.144 4.556 0.000 0.000 0.346 33 H C -1.458 173.710 175.328 -0.268 0.000 1.181 33 H CA -0.249 55.755 56.048 -0.074 0.000 1.242 33 H CB 1.713 31.385 29.762 -0.149 0.000 1.652 33 H HN 0.544 nan 8.280 nan 0.000 0.548 34 W N 1.274 122.470 121.300 -0.174 0.000 2.915 34 W HA 0.464 5.125 4.660 0.000 0.000 0.337 34 W C -1.534 174.818 176.519 -0.278 0.000 1.102 34 W CA -0.507 56.806 57.345 -0.054 0.000 1.224 34 W CB 1.027 30.591 29.460 0.174 0.000 1.416 34 W HN 0.334 nan 8.180 nan 0.000 0.503 35 F N 1.178 121.439 119.950 0.519 0.000 2.593 35 F HA 0.534 5.061 4.527 0.000 0.000 0.320 35 F C -0.036 175.850 175.800 0.143 0.000 1.060 35 F CA -1.334 56.884 58.000 0.363 0.000 0.940 35 F CB 1.960 41.150 39.000 0.318 0.000 1.268 35 F HN 0.157 nan 8.300 nan 0.000 0.475 36 Q N 1.874 121.691 119.800 0.028 0.000 2.337 36 Q HA 0.396 4.736 4.340 0.000 0.000 0.270 36 Q C -1.727 174.091 176.000 -0.304 0.000 1.043 36 Q CA -0.741 54.701 55.803 -0.602 0.000 0.794 36 Q CB 2.392 30.263 28.738 -1.444 0.000 1.281 36 Q HN 0.815 nan 8.270 nan 0.000 0.446 37 Q N 3.776 123.406 119.800 -0.282 0.000 2.337 37 Q HA 0.330 4.670 4.340 0.000 0.000 0.264 37 Q C -1.409 174.513 176.000 -0.131 0.000 1.007 37 Q CA -0.451 55.285 55.803 -0.111 0.000 0.727 37 Q CB 1.374 30.151 28.738 0.065 0.000 1.256 37 Q HN 0.503 nan 8.270 nan 0.000 0.467 38 K N 4.253 124.578 120.400 -0.124 0.000 2.270 38 K HA 0.287 4.607 4.320 0.000 0.000 0.276 38 K C -2.229 174.346 176.600 -0.041 0.000 1.023 38 K CA -1.612 54.624 56.287 -0.085 0.000 0.955 38 K CB 0.566 33.023 32.500 -0.072 0.000 0.975 38 K HN 0.469 nan 8.250 nan 0.000 0.471 39 P HA -0.128 nan 4.420 nan 0.000 0.260 39 P C 0.432 177.727 177.300 -0.007 0.000 1.172 39 P CA 0.795 63.891 63.100 -0.007 0.000 0.760 39 P CB 0.362 32.066 31.700 0.006 0.000 0.773 40 G N 1.855 110.651 108.800 -0.008 0.000 2.141 40 G HA2 -0.170 3.790 3.960 0.000 0.000 0.242 40 G HA3 -0.170 3.790 3.960 0.000 0.000 0.242 40 G C 0.148 175.040 174.900 -0.014 0.000 0.982 40 G CA 0.320 45.415 45.100 -0.009 0.000 0.662 40 G HN 0.935 nan 8.290 nan 0.000 0.527 41 T N -2.285 112.258 114.554 -0.019 0.000 2.838 41 T HA 0.772 5.122 4.350 0.000 0.000 0.292 41 T C 0.130 174.814 174.700 -0.027 0.000 1.113 41 T CA 0.256 62.345 62.100 -0.019 0.000 1.008 41 T CB 1.574 70.434 68.868 -0.012 0.000 1.259 41 T HN 1.319 nan 8.240 nan 0.000 0.520 42 S N 0.914 116.600 115.700 -0.022 0.000 2.565 42 S HA 0.560 5.030 4.470 0.000 0.000 0.274 42 S C -2.604 171.990 174.600 -0.011 0.000 1.309 42 S CA -1.036 57.145 58.200 -0.031 0.000 1.043 42 S CB -0.302 62.884 63.200 -0.024 0.000 0.939 42 S HN 0.668 nan 8.310 nan 0.000 0.504 43 P HA 0.211 nan 4.420 nan 0.000 0.269 43 P C -0.544 176.837 177.300 0.134 0.000 1.217 43 P CA -0.222 62.901 63.100 0.040 0.000 0.783 43 P CB 0.368 32.049 31.700 -0.032 0.000 0.898 44 K N 0.865 121.405 120.400 0.233 0.000 2.318 44 K HA 0.468 4.788 4.320 0.000 0.000 0.249 44 K C -0.830 176.063 176.600 0.489 0.000 0.942 44 K CA -1.157 55.321 56.287 0.318 0.000 0.808 44 K CB 1.507 34.204 32.500 0.328 0.000 1.189 44 K HN 0.231 nan 8.250 nan 0.000 0.428 45 L N 2.380 123.841 121.223 0.397 0.000 2.360 45 L HA 0.084 4.424 4.340 0.000 0.000 0.276 45 L C 0.160 177.211 176.870 0.302 0.000 1.121 45 L CA 0.647 55.638 54.840 0.251 0.000 0.845 45 L CB 0.166 42.296 42.059 0.118 0.000 1.143 45 L HN 0.771 nan 8.230 nan 0.000 0.452 46 W N 5.052 126.331 121.300 -0.036 0.000 2.850 46 W HA 0.328 4.988 4.660 0.000 0.000 0.260 46 W C -0.079 176.442 176.519 0.004 0.000 1.129 46 W CA -0.179 57.152 57.345 -0.023 0.000 1.587 46 W CB 0.577 30.040 29.460 0.005 0.000 1.041 46 W HN 0.305 nan 8.180 nan 0.000 0.614 47 I N 1.334 122.015 120.570 0.185 0.000 2.548 47 I HA 0.132 4.302 4.170 0.000 0.000 0.287 47 I C -1.177 175.086 176.117 0.243 0.000 1.103 47 I CA -1.077 60.296 61.300 0.121 0.000 1.049 47 I CB 1.806 39.868 38.000 0.104 0.000 1.232 47 I HN -0.174 nan 8.210 nan 0.000 0.429 48 Y N 3.318 123.676 120.300 0.097 0.000 2.420 48 Y HA 0.580 5.130 4.550 0.000 0.000 0.334 48 Y C 0.837 176.836 175.900 0.165 0.000 1.094 48 Y CA -1.616 56.614 58.100 0.217 0.000 1.126 48 Y CB 1.404 39.915 38.460 0.085 0.000 1.217 48 Y HN 0.595 nan 8.280 nan 0.000 0.462 49 S N 2.204 118.070 115.700 0.277 0.000 3.550 49 S HA -0.306 4.164 4.470 0.000 0.000 0.372 49 S C 0.890 175.508 174.600 0.029 0.000 0.966 49 S CA 1.002 59.178 58.200 -0.040 0.000 1.229 49 S CB -1.664 61.426 63.200 -0.184 0.000 0.917 49 S HN 1.285 nan 8.310 nan 0.000 0.496 50 S N -1.360 114.431 115.700 0.152 0.000 1.794 50 S HA -0.329 4.141 4.470 0.000 0.000 0.226 50 S C 1.031 175.699 174.600 0.113 0.000 0.924 50 S CA 2.554 60.894 58.200 0.233 0.000 1.546 50 S CB -1.779 61.602 63.200 0.302 0.000 2.033 50 S HN 1.954 nan 8.310 nan 0.000 0.543 51 S N 0.277 115.967 115.700 -0.016 0.000 2.787 51 S HA 0.292 4.762 4.470 0.000 0.000 0.255 51 S C -0.282 174.201 174.600 -0.195 0.000 1.051 51 S CA -0.522 57.631 58.200 -0.078 0.000 1.124 51 S CB 0.157 63.327 63.200 -0.050 0.000 1.104 51 S HN 0.491 nan 8.310 nan 0.000 0.623 52 N N 2.808 121.278 118.700 -0.383 0.000 2.408 52 N HA 0.332 5.073 4.740 0.000 0.000 0.257 52 N C -0.649 174.513 175.510 -0.580 0.000 1.064 52 N CA -0.158 52.504 53.050 -0.646 0.000 0.952 52 N CB 1.210 38.902 38.487 -1.324 0.000 1.093 52 N HN 0.378 nan 8.380 nan 0.000 0.490 53 L N 1.966 123.009 121.223 -0.300 0.000 2.453 53 L HA 0.148 4.489 4.340 0.000 0.000 0.272 53 L C 1.384 178.213 176.870 -0.069 0.000 1.182 53 L CA -0.278 54.440 54.840 -0.205 0.000 0.858 53 L CB 0.382 42.335 42.059 -0.177 0.000 1.120 53 L HN 0.491 nan 8.230 nan 0.000 0.474 54 A N 2.849 125.639 122.820 -0.051 0.000 2.311 54 A HA 0.215 4.535 4.320 0.000 0.000 0.272 54 A C 0.398 177.946 177.584 -0.061 0.000 1.438 54 A CA -0.213 51.869 52.037 0.075 0.000 0.819 54 A CB 0.247 19.245 19.000 -0.004 0.000 1.336 54 A HN 0.624 nan 8.150 nan 0.000 0.528 55 S N -1.417 114.243 115.700 -0.066 0.000 2.474 55 S HA 0.463 4.933 4.470 0.000 0.000 0.276 55 S C 0.999 175.526 174.600 -0.123 0.000 1.227 55 S CA 0.710 58.866 58.200 -0.074 0.000 1.050 55 S CB -0.145 63.029 63.200 -0.042 0.000 0.939 55 S HN 2.326 nan 8.310 nan 0.000 0.490 56 G N 2.584 111.312 108.800 -0.120 0.000 2.175 56 G HA2 -0.231 3.729 3.960 0.000 0.000 0.244 56 G HA3 -0.231 3.729 3.960 0.000 0.000 0.244 56 G C 0.233 175.013 174.900 -0.200 0.000 0.982 56 G CA 0.069 45.099 45.100 -0.116 0.000 0.641 56 G HN 1.708 nan 8.290 nan 0.000 0.527 57 V N 0.940 120.629 119.914 -0.375 0.000 2.461 57 V HA 0.738 4.858 4.120 0.000 0.000 0.275 57 V C -0.827 175.161 176.094 -0.177 0.000 1.047 57 V CA -1.481 60.497 62.300 -0.537 0.000 0.955 57 V CB 1.024 32.104 31.823 -1.238 0.000 0.988 57 V HN 0.264 nan 8.190 nan 0.000 0.471 58 P HA 0.145 nan 4.420 nan 0.000 0.270 58 P C 0.607 177.996 177.300 0.148 0.000 1.227 58 P CA 0.236 63.409 63.100 0.122 0.000 0.788 58 P CB 1.060 32.885 31.700 0.208 0.000 0.926 59 A N 2.178 125.043 122.820 0.076 0.000 2.216 59 A HA -0.147 4.174 4.320 0.000 0.000 0.214 59 A C 1.999 179.602 177.584 0.031 0.000 1.160 59 A CA 0.751 52.814 52.037 0.043 0.000 0.725 59 A CB -0.849 18.157 19.000 0.011 0.000 0.784 59 A HN 0.664 nan 8.150 nan 0.000 0.472 60 R N -1.835 118.678 120.500 0.023 0.000 2.280 60 R HA 0.109 4.449 4.340 0.000 0.000 0.207 60 R C -0.456 175.709 176.300 -0.225 0.000 1.043 60 R CA 0.186 56.213 56.100 -0.123 0.000 1.006 60 R CB -0.383 29.796 30.300 -0.201 0.000 0.885 60 R HN 0.362 nan 8.270 nan 0.000 0.467 61 F N 1.810 121.752 119.950 -0.014 0.000 2.379 61 F HA 0.339 4.866 4.527 0.000 0.000 0.332 61 F C 0.564 176.317 175.800 -0.079 0.000 1.096 61 F CA -0.186 57.798 58.000 -0.027 0.000 1.105 61 F CB 1.698 40.715 39.000 0.028 0.000 1.189 61 F HN 0.059 nan 8.300 nan 0.000 0.515 62 S N 0.772 116.517 115.700 0.075 0.000 2.543 62 S HA 0.858 5.328 4.470 0.000 0.000 0.274 62 S C -0.873 173.678 174.600 -0.081 0.000 1.149 62 S CA -0.717 57.472 58.200 -0.017 0.000 0.866 62 S CB 1.456 64.633 63.200 -0.038 0.000 1.111 62 S HN 1.011 nan 8.310 nan 0.000 0.457 63 G N 0.271 109.022 108.800 -0.083 0.000 2.730 63 G HA2 0.906 4.867 3.960 0.000 0.000 0.289 63 G HA3 0.906 4.867 3.960 0.000 0.000 0.289 63 G C -0.816 174.084 174.900 0.000 0.000 1.341 63 G CA -0.449 44.595 45.100 -0.093 0.000 0.932 63 G HN 2.029 nan 8.290 nan 0.000 0.481 64 S N -2.159 113.586 115.700 0.077 0.000 2.686 64 S HA 0.834 5.304 4.470 0.000 0.000 0.273 64 S C -0.351 174.299 174.600 0.084 0.000 1.060 64 S CA 0.046 58.292 58.200 0.076 0.000 0.845 64 S CB 1.223 64.427 63.200 0.007 0.000 1.086 64 S HN 2.657 nan 8.310 nan 0.000 0.461 65 G N -0.054 108.705 108.800 -0.070 0.000 2.356 65 G HA2 0.638 4.599 3.960 0.000 0.000 0.300 65 G HA3 0.638 4.599 3.960 0.000 0.000 0.300 65 G C -0.920 173.595 174.900 -0.641 0.000 1.331 65 G CA 0.398 45.224 45.100 -0.457 0.000 0.905 65 G HN 2.434 nan 8.290 nan 0.000 0.587 66 S N -1.748 113.397 115.700 -0.925 0.000 2.586 66 S HA 0.833 5.303 4.470 0.000 0.000 0.277 66 S C 0.888 175.295 174.600 -0.322 0.000 1.131 66 S CA 0.676 58.601 58.200 -0.458 0.000 0.848 66 S CB 1.172 64.271 63.200 -0.169 0.000 1.091 66 S HN 2.993 nan 8.310 nan 0.000 0.453 67 G N 2.030 110.808 108.800 -0.037 0.000 2.846 67 G HA2 -0.379 3.581 3.960 0.000 0.000 0.317 67 G HA3 -0.379 3.581 3.960 0.000 0.000 0.317 67 G C 1.033 176.012 174.900 0.131 0.000 1.210 67 G CA 1.819 46.939 45.100 0.034 0.000 0.972 67 G HN 2.294 nan 8.290 nan 0.000 0.567 68 T N -2.797 111.800 114.554 0.072 0.000 2.978 68 T HA 0.557 4.907 4.350 0.000 0.000 0.248 68 T C 1.037 175.850 174.700 0.189 0.000 1.018 68 T CA 1.339 63.527 62.100 0.145 0.000 1.026 68 T CB 0.436 69.348 68.868 0.074 0.000 1.032 68 T HN 0.880 nan 8.240 nan 0.000 0.485 69 S N 1.291 117.002 115.700 0.019 0.000 2.451 69 S HA 0.733 5.203 4.470 0.000 0.000 0.301 69 S C -1.626 172.882 174.600 -0.152 0.000 1.116 69 S CA -0.621 57.605 58.200 0.042 0.000 1.093 69 S CB 0.588 63.792 63.200 0.007 0.000 1.017 69 S HN 0.413 nan 8.310 nan 0.000 0.482 70 Y N 0.456 120.841 120.300 0.141 0.000 2.581 70 Y HA 0.681 5.231 4.550 0.000 0.000 0.345 70 Y C 0.285 176.366 175.900 0.301 0.000 1.036 70 Y CA -0.910 57.321 58.100 0.218 0.000 1.042 70 Y CB 1.921 40.557 38.460 0.293 0.000 1.289 70 Y HN 0.702 nan 8.280 nan 0.000 0.471 71 S N 0.932 116.868 115.700 0.394 0.000 2.596 71 S HA 0.796 5.267 4.470 0.000 0.000 0.270 71 S C -2.019 172.483 174.600 -0.162 0.000 1.155 71 S CA -0.893 57.426 58.200 0.199 0.000 0.827 71 S CB 1.979 65.233 63.200 0.090 0.000 1.130 71 S HN 0.784 nan 8.310 nan 0.000 0.467 72 L N 1.032 121.993 121.223 -0.437 0.000 2.346 72 L HA 0.855 5.195 4.340 0.000 0.000 0.274 72 L C -1.231 175.468 176.870 -0.285 0.000 1.007 72 L CA 0.003 54.487 54.840 -0.594 0.000 0.818 72 L CB 2.176 43.608 42.059 -1.044 0.000 1.284 72 L HN 0.990 nan 8.230 nan 0.000 0.424 73 T N 5.170 119.606 114.554 -0.197 0.000 2.912 73 T HA 0.580 4.931 4.350 0.000 0.000 0.299 73 T C -0.712 173.855 174.700 -0.221 0.000 1.052 73 T CA -0.326 61.672 62.100 -0.170 0.000 0.996 73 T CB 1.600 70.393 68.868 -0.124 0.000 1.070 73 T HN 0.379 nan 8.240 nan 0.000 0.465 74 I N 2.322 122.716 120.570 -0.293 0.000 2.418 74 I HA 0.249 4.419 4.170 0.000 0.000 0.287 74 I C 1.569 177.527 176.117 -0.265 0.000 1.008 74 I CA -0.799 60.230 61.300 -0.452 0.000 1.104 74 I CB 2.022 39.684 38.000 -0.562 0.000 1.264 74 I HN 0.811 nan 8.210 nan 0.000 0.438 75 S N 5.890 121.455 115.700 -0.224 0.000 2.348 75 S HA -0.020 4.450 4.470 0.000 0.000 0.221 75 S C 0.962 175.491 174.600 -0.118 0.000 1.033 75 S CA 0.758 58.875 58.200 -0.138 0.000 1.010 75 S CB -0.030 63.105 63.200 -0.107 0.000 0.891 75 S HN 0.681 nan 8.310 nan 0.000 0.442 76 R N 0.245 120.668 120.500 -0.129 0.000 2.500 76 R HA 0.436 4.776 4.340 0.000 0.000 0.299 76 R C -1.115 175.129 176.300 -0.093 0.000 1.038 76 R CA -0.587 55.460 56.100 -0.087 0.000 0.903 76 R CB 1.457 31.723 30.300 -0.056 0.000 1.177 76 R HN 0.318 nan 8.270 nan 0.000 0.455 77 M N 2.035 121.592 119.600 -0.072 0.000 2.246 77 M HA -0.001 4.480 4.480 0.000 0.000 0.327 77 M C -0.444 175.849 176.300 -0.012 0.000 1.090 77 M CA 1.363 56.633 55.300 -0.050 0.000 1.087 77 M CB 0.334 32.925 32.600 -0.016 0.000 1.587 77 M HN 0.449 nan 8.290 nan 0.000 0.444 78 E N 2.268 122.474 120.200 0.009 0.000 2.366 78 E HA 0.447 4.797 4.350 0.000 0.000 0.278 78 E C 0.094 176.722 176.600 0.046 0.000 0.923 78 E CA 0.047 56.467 56.400 0.033 0.000 0.761 78 E CB 1.755 31.484 29.700 0.048 0.000 1.231 78 E HN 0.847 nan 8.360 nan 0.000 0.443 79 A N 2.671 125.510 122.820 0.032 0.000 1.915 79 A HA -0.277 4.043 4.320 0.000 0.000 0.220 79 A C 1.578 179.187 177.584 0.043 0.000 1.198 79 A CA 2.423 54.472 52.037 0.019 0.000 0.647 79 A CB -0.702 18.298 19.000 -0.000 0.000 0.825 79 A HN 0.731 nan 8.150 nan 0.000 0.456 80 E N -0.749 119.492 120.200 0.068 0.000 2.515 80 E HA -0.121 4.229 4.350 0.000 0.000 0.201 80 E C 0.014 176.699 176.600 0.142 0.000 1.071 80 E CA 0.885 57.340 56.400 0.091 0.000 0.880 80 E CB -0.243 29.518 29.700 0.102 0.000 0.828 80 E HN 0.496 nan 8.360 nan 0.000 0.540 81 D N 1.294 121.798 120.400 0.173 0.000 2.339 81 D HA 0.110 4.751 4.640 0.000 0.000 0.217 81 D C 0.111 176.555 176.300 0.240 0.000 1.050 81 D CA 0.266 54.436 54.000 0.283 0.000 0.856 81 D CB 0.409 41.380 40.800 0.284 0.000 0.922 81 D HN 0.289 nan 8.370 nan 0.000 0.518 82 A N 0.751 123.649 122.820 0.130 0.000 2.396 82 A HA 0.586 4.906 4.320 0.000 0.000 0.279 82 A C 0.373 177.990 177.584 0.054 0.000 1.165 82 A CA 0.245 52.342 52.037 0.101 0.000 0.824 82 A CB 0.104 19.132 19.000 0.047 0.000 1.100 82 A HN 0.184 nan 8.150 nan 0.000 0.516 83 A N 2.131 124.997 122.820 0.077 0.000 2.428 83 A HA 0.707 5.027 4.320 0.000 0.000 0.304 83 A C -0.299 177.252 177.584 -0.055 0.000 1.085 83 A CA -0.398 51.595 52.037 -0.073 0.000 0.605 83 A CB 0.043 18.868 19.000 -0.291 0.000 1.393 83 A HN 0.840 nan 8.150 nan 0.000 0.541 84 T N 0.952 115.391 114.554 -0.191 0.000 2.829 84 T HA 0.622 4.972 4.350 0.000 0.000 0.282 84 T C -1.473 172.999 174.700 -0.381 0.000 0.990 84 T CA 0.394 62.378 62.100 -0.192 0.000 1.028 84 T CB 0.261 68.998 68.868 -0.218 0.000 0.951 84 T HN 0.346 nan 8.240 nan 0.000 0.460 85 Y N 1.935 122.105 120.300 -0.215 0.000 2.328 85 Y HA 0.492 5.042 4.550 0.000 0.000 0.337 85 Y C -0.550 175.303 175.900 -0.078 0.000 0.966 85 Y CA -1.078 57.005 58.100 -0.028 0.000 1.136 85 Y CB 0.962 39.509 38.460 0.146 0.000 1.170 85 Y HN 0.577 nan 8.280 nan 0.000 0.470 86 Y N 1.987 122.515 120.300 0.380 0.000 2.377 86 Y HA 0.530 5.080 4.550 0.000 0.000 0.339 86 Y C 0.191 176.233 175.900 0.236 0.000 1.011 86 Y CA -1.358 56.929 58.100 0.312 0.000 1.093 86 Y CB 1.297 39.958 38.460 0.335 0.000 1.201 86 Y HN 0.706 nan 8.280 nan 0.000 0.455 87 c N 2.463 121.063 118.600 -0.000 0.000 2.376 87 c HA 0.737 5.308 4.570 0.000 0.000 0.335 87 c C -0.587 173.379 174.090 -0.207 0.000 1.229 87 c CA -0.719 55.236 56.329 -0.624 0.000 1.867 87 c CB 1.147 42.892 42.510 -1.276 0.000 2.319 87 c HN 0.842 nan 8.230 nan 0.000 0.515 88 Q N 2.191 121.840 119.800 -0.251 0.000 2.323 88 Q HA 0.336 4.676 4.340 0.000 0.000 0.271 88 Q C -1.435 174.373 176.000 -0.320 0.000 1.048 88 Q CA -0.066 55.576 55.803 -0.269 0.000 0.792 88 Q CB 2.140 30.793 28.738 -0.142 0.000 1.280 88 Q HN 0.949 nan 8.270 nan 0.000 0.441 89 Q N 3.092 122.683 119.800 -0.348 0.000 2.256 89 Q HA 0.334 4.674 4.340 0.000 0.000 0.257 89 Q C -0.660 175.147 176.000 -0.323 0.000 0.936 89 Q CA -0.157 55.439 55.803 -0.345 0.000 0.903 89 Q CB 0.985 29.556 28.738 -0.278 0.000 1.263 89 Q HN 0.790 nan 8.270 nan 0.000 0.440 90 R N 0.471 120.761 120.500 -0.350 0.000 2.563 90 R HA 0.313 4.654 4.340 0.000 0.000 0.443 90 R C -0.444 175.654 176.300 -0.336 0.000 0.956 90 R CA -0.178 55.740 56.100 -0.304 0.000 1.141 90 R CB -0.251 29.959 30.300 -0.150 0.000 1.553 90 R HN 0.303 nan 8.270 nan 0.000 0.577 91 S N -0.327 115.156 115.700 -0.362 0.000 2.552 91 S HA 0.439 4.909 4.470 0.000 0.000 0.246 91 S C -0.216 174.281 174.600 -0.172 0.000 1.019 91 S CA -0.352 57.675 58.200 -0.287 0.000 1.045 91 S CB 0.225 63.219 63.200 -0.343 0.000 0.784 91 S HN 0.379 nan 8.310 nan 0.000 0.453 92 S N -0.256 115.328 115.700 -0.193 0.000 3.127 92 S HA 0.659 5.129 4.470 0.000 0.000 0.314 92 S C -2.106 172.401 174.600 -0.155 0.000 1.238 92 S CA -0.636 57.515 58.200 -0.081 0.000 1.074 92 S CB 0.763 63.926 63.200 -0.061 0.000 1.417 92 S HN 0.318 nan 8.310 nan 0.000 0.597 93 Y N 1.453 121.729 120.300 -0.039 0.000 2.376 93 Y HA 0.431 4.981 4.550 0.000 0.000 0.321 93 Y C -2.352 173.534 175.900 -0.022 0.000 1.189 93 Y CA -1.032 57.051 58.100 -0.028 0.000 1.069 93 Y CB 1.310 39.758 38.460 -0.019 0.000 1.292 93 Y HN 0.458 nan 8.280 nan 0.000 0.430 94 P HA 0.420 nan 4.420 nan 0.000 0.276 94 P C -0.368 176.888 177.300 -0.074 0.000 1.261 94 P CA -0.366 62.788 63.100 0.090 0.000 0.800 94 P CB 1.506 33.255 31.700 0.082 0.000 1.066 95 I N 0.754 121.230 120.570 -0.156 0.000 2.634 95 I HA 0.108 4.278 4.170 0.000 0.000 0.284 95 I C 0.908 176.947 176.117 -0.130 0.000 1.124 95 I CA 0.474 61.646 61.300 -0.213 0.000 1.417 95 I CB 0.637 38.491 38.000 -0.244 0.000 1.396 95 I HN 0.476 nan 8.210 nan 0.000 0.571 96 T N 2.572 117.021 114.554 -0.174 0.000 2.893 96 T HA 0.621 4.971 4.350 0.000 0.000 0.291 96 T C -0.636 173.967 174.700 -0.161 0.000 1.028 96 T CA -0.731 61.318 62.100 -0.085 0.000 0.995 96 T CB 1.588 70.427 68.868 -0.048 0.000 1.051 96 T HN 0.151 nan 8.240 nan 0.000 0.470 97 F N 0.250 120.162 119.950 -0.064 0.000 2.497 97 F HA 0.720 5.247 4.527 0.000 0.000 0.331 97 F C 1.246 177.044 175.800 -0.003 0.000 1.060 97 F CA -0.417 57.557 58.000 -0.043 0.000 0.989 97 F CB 1.569 40.508 39.000 -0.100 0.000 1.245 97 F HN 0.979 nan 8.300 nan 0.000 0.486 98 G N -0.277 108.688 108.800 0.275 0.000 2.528 98 G HA2 0.360 4.320 3.960 0.000 0.000 0.289 98 G HA3 0.360 4.320 3.960 0.000 0.000 0.289 98 G C 0.567 175.615 174.900 0.247 0.000 1.192 98 G CA -0.085 45.120 45.100 0.174 0.000 0.921 98 G HN 0.722 nan 8.290 nan 0.000 0.512 99 S N -0.437 115.354 115.700 0.153 0.000 2.383 99 S HA 0.286 4.756 4.470 0.000 0.000 0.229 99 S C 1.363 176.052 174.600 0.149 0.000 1.030 99 S CA 0.860 59.143 58.200 0.139 0.000 1.002 99 S CB -0.655 62.595 63.200 0.083 0.000 0.829 99 S HN 2.402 nan 8.310 nan 0.000 0.467 100 G N -0.943 107.898 108.800 0.069 0.000 2.539 100 G HA2 0.260 4.220 3.960 0.000 0.000 0.686 100 G HA3 0.260 4.220 3.960 0.000 0.000 0.686 100 G C -0.855 174.001 174.900 -0.073 0.000 1.258 100 G CA -0.576 44.430 45.100 -0.156 0.000 0.846 100 G HN 0.520 nan 8.290 nan 0.000 0.647 101 T N 1.249 115.746 114.554 -0.095 0.000 3.011 101 T HA 0.516 4.866 4.350 0.000 0.000 0.303 101 T C -0.250 174.464 174.700 0.022 0.000 0.997 101 T CA -0.673 61.435 62.100 0.014 0.000 1.007 101 T CB 1.763 70.688 68.868 0.094 0.000 1.017 101 T HN 0.671 nan 8.240 nan 0.000 0.443 102 K N 3.321 123.732 120.400 0.019 0.000 2.253 102 K HA 0.519 4.839 4.320 0.000 0.000 0.277 102 K C -1.041 175.597 176.600 0.064 0.000 1.053 102 K CA -0.819 55.488 56.287 0.034 0.000 0.892 102 K CB 0.689 33.197 32.500 0.013 0.000 1.102 102 K HN 0.314 nan 8.250 nan 0.000 0.469 103 L N 4.748 126.032 121.223 0.102 0.000 2.272 103 L HA 0.308 4.648 4.340 0.000 0.000 0.289 103 L C -0.633 176.285 176.870 0.080 0.000 1.032 103 L CA 0.114 55.008 54.840 0.090 0.000 0.810 103 L CB 1.161 43.294 42.059 0.122 0.000 1.205 103 L HN 0.602 nan 8.230 nan 0.000 0.422 104 E N 4.109 124.348 120.200 0.066 0.000 2.212 104 E HA 0.319 4.669 4.350 0.000 0.000 0.270 104 E C -1.005 175.616 176.600 0.035 0.000 0.956 104 E CA -0.883 55.562 56.400 0.074 0.000 0.825 104 E CB 2.836 32.607 29.700 0.119 0.000 1.167 104 E HN 0.462 nan 8.360 nan 0.000 0.400 105 I N 1.765 122.337 120.570 0.003 0.000 2.304 105 I HA 0.128 4.299 4.170 0.000 0.000 0.291 105 I C -0.006 175.995 176.117 -0.194 0.000 1.018 105 I CA -0.192 61.062 61.300 -0.077 0.000 1.260 105 I CB 0.329 38.282 38.000 -0.078 0.000 1.390 105 I HN 0.265 nan 8.210 nan 0.000 0.475 106 K N 7.000 127.194 120.400 -0.343 0.000 2.180 106 K HA 0.603 4.924 4.320 0.000 0.000 0.251 106 K C -0.490 175.484 176.600 -1.043 0.000 1.014 106 K CA -0.330 55.526 56.287 -0.718 0.000 0.913 106 K CB 0.713 32.580 32.500 -1.055 0.000 1.008 106 K HN 0.729 nan 8.250 nan 0.000 0.490 107 R N -0.844 118.922 120.500 -1.223 0.000 2.728 107 R HA 0.515 4.855 4.340 0.000 0.000 0.274 107 R C -1.626 174.464 176.300 -0.350 0.000 1.032 107 R CA -1.097 54.585 56.100 -0.696 0.000 0.866 107 R CB 0.689 30.609 30.300 -0.633 0.000 1.263 107 R HN 0.531 nan 8.270 nan 0.000 0.475 108 A N 1.162 124.013 122.820 0.050 0.000 2.483 108 A HA 0.234 4.554 4.320 0.000 0.000 0.238 108 A C -0.573 177.090 177.584 0.133 0.000 1.070 108 A CA -0.050 52.087 52.037 0.168 0.000 0.770 108 A CB -0.180 18.910 19.000 0.149 0.000 1.008 108 A HN 0.661 nan 8.150 nan 0.000 0.497 109 D N 0.370 120.908 120.400 0.229 0.000 2.506 109 D HA 0.415 5.055 4.640 0.000 0.000 0.234 109 D C 0.167 176.617 176.300 0.249 0.000 1.143 109 D CA 1.719 55.900 54.000 0.301 0.000 0.871 109 D CB 0.599 41.547 40.800 0.248 0.000 1.190 109 D HN 0.791 nan 8.370 nan 0.000 0.459 110 A N 0.874 123.885 122.820 0.318 0.000 2.455 110 A HA 0.723 5.043 4.320 0.000 0.000 0.300 110 A C -0.757 177.002 177.584 0.291 0.000 1.040 110 A CA -0.693 51.494 52.037 0.250 0.000 0.697 110 A CB 1.560 20.687 19.000 0.212 0.000 1.265 110 A HN 0.563 nan 8.150 nan 0.000 0.407 111 A N 3.391 126.338 122.820 0.211 0.000 2.310 111 A HA 0.841 5.161 4.320 0.000 0.000 0.299 111 A C -2.389 175.269 177.584 0.124 0.000 1.147 111 A CA -1.626 50.515 52.037 0.174 0.000 0.818 111 A CB 0.052 19.132 19.000 0.132 0.000 1.096 111 A HN 0.619 nan 8.150 nan 0.000 0.495 112 P HA 0.230 nan 4.420 nan 0.000 0.275 112 P C -0.250 177.062 177.300 0.021 0.000 1.227 112 P CA 0.117 63.243 63.100 0.044 0.000 0.781 112 P CB 0.896 32.479 31.700 -0.194 0.000 0.906 113 T N -0.217 114.371 114.554 0.057 0.000 2.799 113 T HA 0.475 4.825 4.350 0.000 0.000 0.286 113 T C 0.140 174.859 174.700 0.032 0.000 0.973 113 T CA -0.620 61.503 62.100 0.038 0.000 1.035 113 T CB 0.608 69.508 68.868 0.054 0.000 0.932 113 T HN 0.148 nan 8.240 nan 0.000 0.469 114 V N 2.600 122.512 119.914 -0.004 0.000 2.732 114 V HA 0.786 4.906 4.120 0.000 0.000 0.310 114 V C 0.104 176.181 176.094 -0.029 0.000 1.053 114 V CA -0.809 61.476 62.300 -0.025 0.000 0.957 114 V CB 1.957 33.730 31.823 -0.084 0.000 1.018 114 V HN 1.127 nan 8.190 nan 0.000 0.452 115 S N 2.577 118.247 115.700 -0.049 0.000 2.566 115 S HA 0.607 5.077 4.470 0.000 0.000 0.273 115 S C -1.058 173.349 174.600 -0.322 0.000 1.157 115 S CA -0.317 57.769 58.200 -0.191 0.000 0.938 115 S CB 1.799 64.937 63.200 -0.103 0.000 1.087 115 S HN 0.629 nan 8.310 nan 0.000 0.474 116 I N 2.826 123.137 120.570 -0.431 0.000 2.441 116 I HA 0.702 4.872 4.170 0.000 0.000 0.295 116 I C -1.857 173.939 176.117 -0.535 0.000 0.994 116 I CA -0.597 60.541 61.300 -0.271 0.000 1.144 116 I CB 0.603 38.614 38.000 0.018 0.000 1.314 116 I HN 0.536 nan 8.210 nan 0.000 0.445 117 F N 8.376 128.278 119.950 -0.080 0.000 2.507 117 F HA 0.575 5.102 4.527 -0.000 0.000 0.328 117 F C -2.162 173.475 175.800 -0.271 0.000 1.136 117 F CA -1.847 56.042 58.000 -0.184 0.000 0.930 117 F CB 1.413 40.307 39.000 -0.177 0.000 1.166 117 F HN 0.316 nan 8.300 nan 0.000 0.436 118 P HA 0.277 nan 4.420 nan 0.000 0.274 118 P C -2.645 174.501 177.300 -0.257 0.000 1.256 118 P CA -1.469 61.320 63.100 -0.518 0.000 0.795 118 P CB 0.269 31.451 31.700 -0.864 0.000 1.038 119 P HA 0.054 nan 4.420 nan 0.000 0.271 119 P C 0.014 177.220 177.300 -0.156 0.000 1.233 119 P CA 0.153 63.089 63.100 -0.274 0.000 0.789 119 P CB 0.158 31.588 31.700 -0.450 0.000 0.951 120 S N -0.922 114.705 115.700 -0.121 0.000 2.617 120 S HA 0.248 4.718 4.470 0.000 0.000 0.283 120 S C 1.241 175.811 174.600 -0.051 0.000 1.189 120 S CA -0.005 58.152 58.200 -0.073 0.000 1.036 120 S CB 0.961 64.122 63.200 -0.065 0.000 1.014 120 S HN 0.408 nan 8.310 nan 0.000 0.522 121 S N 1.484 117.169 115.700 -0.026 0.000 2.383 121 S HA -0.210 4.260 4.470 0.000 0.000 0.229 121 S C 1.424 176.016 174.600 -0.013 0.000 1.030 121 S CA 1.391 59.586 58.200 -0.008 0.000 1.002 121 S CB -0.909 62.291 63.200 0.000 0.000 0.829 121 S HN 0.856 nan 8.310 nan 0.000 0.467 122 E N 1.237 121.424 120.200 -0.022 0.000 2.058 122 E HA -0.229 4.121 4.350 0.000 0.000 0.194 122 E C 2.378 178.961 176.600 -0.028 0.000 0.997 122 E CA 1.329 57.715 56.400 -0.022 0.000 0.801 122 E CB -0.247 29.438 29.700 -0.025 0.000 0.746 122 E HN 0.676 nan 8.360 nan 0.000 0.450 123 Q N 0.616 120.390 119.800 -0.043 0.000 2.123 123 Q HA -0.111 4.229 4.340 0.000 0.000 0.199 123 Q C 2.281 178.255 176.000 -0.043 0.000 0.966 123 Q CA 0.632 56.403 55.803 -0.052 0.000 0.845 123 Q CB 0.109 28.799 28.738 -0.080 0.000 0.907 123 Q HN 0.296 nan 8.270 nan 0.000 0.439 124 L N -0.115 121.087 121.223 -0.036 0.000 2.083 124 L HA -0.174 4.166 4.340 0.000 0.000 0.209 124 L C 2.414 179.287 176.870 0.005 0.000 1.083 124 L CA 1.365 56.200 54.840 -0.007 0.000 0.752 124 L CB -0.648 41.424 42.059 0.023 0.000 0.899 124 L HN 0.261 nan 8.230 nan 0.000 0.433 125 T N -0.548 114.005 114.554 -0.000 0.000 2.665 125 T HA -0.209 4.141 4.350 0.000 0.000 0.268 125 T C 2.011 176.712 174.700 0.000 0.000 1.035 125 T CA 1.961 64.063 62.100 0.002 0.000 1.151 125 T CB -0.211 68.656 68.868 -0.002 0.000 0.862 125 T HN 0.333 nan 8.240 nan 0.000 0.438 126 S N -0.007 115.689 115.700 -0.007 0.000 2.474 126 S HA 0.206 4.676 4.470 0.000 0.000 0.235 126 S C 1.794 176.391 174.600 -0.005 0.000 0.997 126 S CA 0.848 59.043 58.200 -0.009 0.000 0.949 126 S CB -0.259 62.931 63.200 -0.016 0.000 0.766 126 S HN 0.840 nan 8.310 nan 0.000 0.517 127 G N 0.493 109.292 108.800 -0.002 0.000 2.134 127 G HA2 -0.027 3.933 3.960 0.000 0.000 0.209 127 G HA3 -0.027 3.933 3.960 0.000 0.000 0.209 127 G C 0.067 174.967 174.900 0.001 0.000 0.993 127 G CA -0.376 44.728 45.100 0.007 0.000 0.669 127 G HN 0.876 nan 8.290 nan 0.000 0.519 128 G N -1.031 107.756 108.800 -0.023 0.000 2.533 128 G HA2 0.925 4.885 3.960 0.000 0.000 0.304 128 G HA3 0.925 4.885 3.960 0.000 0.000 0.304 128 G C -0.522 174.321 174.900 -0.095 0.000 1.263 128 G CA -0.076 44.997 45.100 -0.045 0.000 0.964 128 G HN 1.654 nan 8.290 nan 0.000 0.479 129 A N 0.615 123.348 122.820 -0.146 0.000 2.411 129 A HA 0.731 5.051 4.320 0.000 0.000 0.285 129 A C -0.348 177.040 177.584 -0.327 0.000 1.129 129 A CA -0.485 51.368 52.037 -0.307 0.000 0.736 129 A CB 1.336 20.031 19.000 -0.508 0.000 1.186 129 A HN 0.731 nan 8.150 nan 0.000 0.445 130 S N 1.178 116.698 115.700 -0.301 0.000 2.456 130 S HA 0.562 5.032 4.470 0.000 0.000 0.316 130 S C -0.229 174.201 174.600 -0.283 0.000 1.089 130 S CA -0.484 57.558 58.200 -0.264 0.000 1.101 130 S CB 1.383 64.475 63.200 -0.179 0.000 0.995 130 S HN 0.615 nan 8.310 nan 0.000 0.468 131 V N 4.172 123.905 119.914 -0.301 0.000 2.398 131 V HA 0.490 4.610 4.120 0.000 0.000 0.286 131 V C -0.125 175.947 176.094 -0.036 0.000 1.026 131 V CA -0.629 61.566 62.300 -0.174 0.000 0.868 131 V CB 1.413 33.126 31.823 -0.182 0.000 0.982 131 V HN 0.656 nan 8.190 nan 0.000 0.443 132 V N 3.622 123.581 119.914 0.074 0.000 2.581 132 V HA 0.537 4.657 4.120 0.000 0.000 0.303 132 V C -0.261 175.906 176.094 0.121 0.000 1.041 132 V CA -0.513 61.816 62.300 0.048 0.000 0.907 132 V CB 1.913 33.605 31.823 -0.218 0.000 0.994 132 V HN 1.007 nan 8.190 nan 0.000 0.442 133 c N 5.456 124.061 118.600 0.007 0.000 2.481 133 c HA 0.730 5.301 4.570 0.000 0.000 0.324 133 c C -1.168 172.833 174.090 -0.149 0.000 1.170 133 c CA -0.609 55.664 56.329 -0.094 0.000 1.361 133 c CB 0.187 42.577 42.510 -0.200 0.000 1.977 133 c HN 0.669 nan 8.230 nan 0.000 0.459 134 F N 6.774 126.805 119.950 0.135 0.000 2.388 134 F HA 0.550 5.077 4.527 0.000 0.000 0.358 134 F C 0.038 175.846 175.800 0.014 0.000 1.122 134 F CA -1.145 56.910 58.000 0.092 0.000 1.056 134 F CB 1.306 40.411 39.000 0.176 0.000 1.155 134 F HN 0.251 nan 8.300 nan 0.000 0.461 135 L N 4.566 125.890 121.223 0.169 0.000 2.287 135 L HA 0.360 4.700 4.340 0.000 0.000 0.280 135 L C -0.217 176.781 176.870 0.213 0.000 1.055 135 L CA -0.154 54.713 54.840 0.045 0.000 0.863 135 L CB 0.022 41.974 42.059 -0.178 0.000 1.245 135 L HN 0.607 nan 8.230 nan 0.000 0.432 136 N N 3.196 122.018 118.700 0.203 0.000 2.417 136 N HA 0.291 5.031 4.740 0.000 0.000 0.300 136 N C -0.263 175.377 175.510 0.216 0.000 1.102 136 N CA -0.797 52.373 53.050 0.201 0.000 0.886 136 N CB 1.002 39.550 38.487 0.102 0.000 1.203 136 N HN 0.373 nan 8.380 nan 0.000 0.496 137 N N 0.849 119.631 118.700 0.137 0.000 2.714 137 N HA -0.196 4.544 4.740 0.000 0.000 0.253 137 N C -1.401 174.201 175.510 0.153 0.000 1.024 137 N CA 0.887 53.983 53.050 0.077 0.000 0.726 137 N CB -1.512 37.009 38.487 0.056 0.000 0.908 137 N HN 0.425 nan 8.380 nan 0.000 0.542 138 F N -2.862 117.133 119.950 0.075 0.000 2.507 138 F HA 0.688 5.215 4.527 0.000 0.000 0.327 138 F C 1.258 177.202 175.800 0.240 0.000 1.068 138 F CA -1.346 56.691 58.000 0.061 0.000 0.965 138 F CB 0.695 39.583 39.000 -0.188 0.000 1.192 138 F HN -0.052 nan 8.300 nan 0.000 0.476 139 Y N 1.987 122.452 120.300 0.274 0.000 2.362 139 Y HA 0.406 4.956 4.550 0.000 0.000 0.258 139 Y C -1.995 174.158 175.900 0.423 0.000 1.048 139 Y CA -0.373 57.875 58.100 0.247 0.000 1.070 139 Y CB -1.248 37.312 38.460 0.167 0.000 1.028 139 Y HN 0.373 nan 8.280 nan 0.000 0.475 140 P HA -0.087 nan 4.420 nan 0.000 0.255 140 P C 0.294 177.680 177.300 0.143 0.000 1.161 140 P CA 0.906 63.818 63.100 -0.315 0.000 0.768 140 P CB 0.228 31.888 31.700 -0.067 0.000 0.746 141 K N 3.324 123.610 120.400 -0.190 0.000 2.074 141 K HA -0.204 4.116 4.320 0.000 0.000 0.209 141 K C -0.149 176.622 176.600 0.286 0.000 1.048 141 K CA 1.384 57.575 56.287 -0.160 0.000 0.926 141 K CB -0.371 31.775 32.500 -0.590 0.000 0.713 141 K HN 0.486 nan 8.250 nan 0.000 0.444 142 D N 0.765 121.243 120.400 0.130 0.000 2.502 142 D HA 0.070 4.710 4.640 0.000 0.000 0.249 142 D C -0.378 176.113 176.300 0.318 0.000 1.188 142 D CA 0.809 54.903 54.000 0.157 0.000 0.890 142 D CB 0.415 41.235 40.800 0.034 0.000 1.140 142 D HN 0.220 nan 8.370 nan 0.000 0.505 143 I N 2.012 122.775 120.570 0.321 0.000 2.841 143 I HA 0.290 4.460 4.170 0.000 0.000 0.298 143 I C -1.606 174.595 176.117 0.140 0.000 1.304 143 I CA -0.808 60.604 61.300 0.187 0.000 1.019 143 I CB 1.918 39.804 38.000 -0.191 0.000 1.282 143 I HN 0.241 nan 8.210 nan 0.000 0.432 144 N N 4.881 123.603 118.700 0.037 0.000 2.354 144 N HA 0.689 5.429 4.740 0.000 0.000 0.287 144 N C -1.844 173.634 175.510 -0.053 0.000 1.016 144 N CA -0.537 52.529 53.050 0.028 0.000 0.871 144 N CB 2.053 40.555 38.487 0.025 0.000 1.299 144 N HN 0.266 nan 8.380 nan 0.000 0.482 145 V N 2.848 122.729 119.914 -0.055 0.000 2.540 145 V HA 0.502 4.622 4.120 0.000 0.000 0.302 145 V C -0.388 175.652 176.094 -0.090 0.000 1.035 145 V CA -0.589 61.627 62.300 -0.139 0.000 0.873 145 V CB 1.714 33.419 31.823 -0.197 0.000 0.992 145 V HN 0.655 nan 8.190 nan 0.000 0.428 146 K N 2.592 122.898 120.400 -0.156 0.000 2.443 146 K HA 0.612 4.932 4.320 0.000 0.000 0.251 146 K C -1.856 174.653 176.600 -0.151 0.000 0.972 146 K CA -0.674 55.580 56.287 -0.055 0.000 0.833 146 K CB 2.801 35.290 32.500 -0.018 0.000 1.317 146 K HN 0.561 nan 8.250 nan 0.000 0.441 147 W N 1.111 122.406 121.300 -0.008 0.000 2.736 147 W HA 0.455 5.116 4.660 0.001 0.000 0.335 147 W C -0.558 175.949 176.519 -0.019 0.000 1.059 147 W CA -0.530 56.815 57.345 -0.001 0.000 1.226 147 W CB 1.776 31.247 29.460 0.019 0.000 1.416 147 W HN 0.185 nan 8.180 nan 0.000 0.505 148 K N 3.257 123.797 120.400 0.233 0.000 2.443 148 K HA 0.571 4.891 4.320 0.000 0.000 0.252 148 K C -1.087 175.515 176.600 0.003 0.000 0.933 148 K CA -0.662 55.671 56.287 0.077 0.000 0.792 148 K CB 2.042 34.547 32.500 0.009 0.000 1.185 148 K HN 0.357 nan 8.250 nan 0.000 0.425 149 I N 3.182 123.685 120.570 -0.112 0.000 2.354 149 I HA 0.123 4.293 4.170 0.000 0.000 0.286 149 I C -0.514 175.435 176.117 -0.280 0.000 1.007 149 I CA -0.391 60.706 61.300 -0.338 0.000 1.167 149 I CB 1.422 39.160 38.000 -0.436 0.000 1.320 149 I HN 0.699 nan 8.210 nan 0.000 0.458 150 D N 5.675 125.906 120.400 -0.282 0.000 2.708 150 D HA -0.202 4.438 4.640 0.000 0.000 0.236 150 D C 1.162 177.403 176.300 -0.099 0.000 1.146 150 D CA 1.594 55.499 54.000 -0.157 0.000 0.662 150 D CB -0.775 39.981 40.800 -0.073 0.000 1.059 150 D HN 1.132 nan 8.370 nan 0.000 0.428 151 G N -1.500 107.242 108.800 -0.096 0.000 2.284 151 G HA2 -0.326 3.634 3.960 0.000 0.000 0.247 151 G HA3 -0.326 3.634 3.960 0.000 0.000 0.247 151 G C 0.495 175.367 174.900 -0.046 0.000 1.012 151 G CA 0.502 45.566 45.100 -0.060 0.000 0.618 151 G HN 0.573 nan 8.290 nan 0.000 0.521 152 S N 0.956 116.623 115.700 -0.056 0.000 2.525 152 S HA 0.492 4.962 4.470 0.000 0.000 0.278 152 S C 0.214 174.801 174.600 -0.022 0.000 1.234 152 S CA -0.378 57.800 58.200 -0.038 0.000 1.058 152 S CB 1.829 65.004 63.200 -0.041 0.000 0.983 152 S HN 0.516 nan 8.310 nan 0.000 0.495 153 E N 2.045 122.247 120.200 0.002 0.000 2.390 153 E HA 0.221 4.571 4.350 0.000 0.000 0.261 153 E C -0.137 176.483 176.600 0.034 0.000 1.076 153 E CA -0.205 56.215 56.400 0.034 0.000 0.905 153 E CB 0.594 30.313 29.700 0.033 0.000 0.984 153 E HN 0.470 nan 8.360 nan 0.000 0.427 154 R N 2.371 122.913 120.500 0.071 0.000 2.515 154 R HA 0.114 4.455 4.340 0.000 0.000 0.291 154 R C -1.272 175.069 176.300 0.068 0.000 1.046 154 R CA -0.407 55.719 56.100 0.044 0.000 0.914 154 R CB 1.009 31.314 30.300 0.007 0.000 1.191 154 R HN 0.589 nan 8.270 nan 0.000 0.435 155 Q N 3.566 123.394 119.800 0.046 0.000 2.849 155 Q HA 0.332 4.672 4.340 0.000 0.000 0.289 155 Q C -1.054 174.962 176.000 0.026 0.000 1.012 155 Q CA -0.813 55.022 55.803 0.053 0.000 0.899 155 Q CB 0.926 29.699 28.738 0.058 0.000 1.235 155 Q HN 0.369 nan 8.270 nan 0.000 0.457 156 N N 0.593 119.294 118.700 0.002 0.000 2.600 156 N HA 0.255 4.995 4.740 0.000 0.000 0.272 156 N C -0.220 175.265 175.510 -0.042 0.000 1.095 156 N CA 0.730 53.773 53.050 -0.011 0.000 0.993 156 N CB 1.825 40.307 38.487 -0.008 0.000 1.603 156 N HN 0.622 nan 8.380 nan 0.000 0.526 157 G N 1.299 110.076 108.800 -0.039 0.000 2.171 157 G HA2 -0.193 3.768 3.960 0.000 0.000 0.238 157 G HA3 -0.193 3.768 3.960 0.000 0.000 0.238 157 G C -0.608 174.232 174.900 -0.099 0.000 1.039 157 G CA 0.340 45.400 45.100 -0.066 0.000 0.759 157 G HN 0.520 nan 8.290 nan 0.000 0.501 158 V N 1.583 121.465 119.914 -0.053 0.000 2.417 158 V HA 0.706 4.826 4.120 0.000 0.000 0.291 158 V C 0.280 176.392 176.094 0.029 0.000 1.024 158 V CA -0.956 61.326 62.300 -0.030 0.000 0.861 158 V CB 1.901 33.751 31.823 0.044 0.000 0.985 158 V HN 0.356 nan 8.190 nan 0.000 0.436 159 L N 5.771 127.016 121.223 0.037 0.000 2.356 159 L HA 0.624 4.965 4.340 0.000 0.000 0.277 159 L C -0.709 176.219 176.870 0.097 0.000 0.996 159 L CA -0.077 54.800 54.840 0.062 0.000 0.822 159 L CB 1.736 43.814 42.059 0.031 0.000 1.256 159 L HN 0.740 nan 8.230 nan 0.000 0.413 160 N N 2.085 120.860 118.700 0.126 0.000 2.335 160 N HA 0.617 5.357 4.740 0.000 0.000 0.304 160 N C -1.350 174.260 175.510 0.166 0.000 1.135 160 N CA -0.440 52.684 53.050 0.123 0.000 0.817 160 N CB 2.310 40.898 38.487 0.169 0.000 1.294 160 N HN 0.462 nan 8.380 nan 0.000 0.497 161 S N 0.459 116.211 115.700 0.086 0.000 2.533 161 S HA 0.609 5.079 4.470 0.000 0.000 0.271 161 S C -2.157 172.513 174.600 0.118 0.000 1.143 161 S CA -0.652 57.675 58.200 0.213 0.000 0.891 161 S CB 0.504 63.798 63.200 0.156 0.000 1.105 161 S HN 0.490 nan 8.310 nan 0.000 0.468 162 W N 2.024 123.377 121.300 0.088 0.000 2.736 162 W HA 0.564 5.224 4.660 -0.000 0.000 0.335 162 W C 0.505 177.074 176.519 0.084 0.000 1.059 162 W CA -0.663 56.739 57.345 0.094 0.000 1.226 162 W CB 0.951 30.450 29.460 0.065 0.000 1.416 162 W HN 0.715 nan 8.180 nan 0.000 0.505 163 T N -1.729 113.009 114.554 0.308 0.000 2.847 163 T HA 0.376 4.726 4.350 0.000 0.000 0.279 163 T C -0.108 174.745 174.700 0.255 0.000 0.984 163 T CA -0.746 61.478 62.100 0.207 0.000 0.988 163 T CB 1.189 70.131 68.868 0.123 0.000 1.040 163 T HN 0.284 nan 8.240 nan 0.000 0.528 164 D N 0.613 121.111 120.400 0.163 0.000 2.329 164 D HA 0.132 4.772 4.640 0.000 0.000 0.246 164 D C 0.296 176.644 176.300 0.080 0.000 1.111 164 D CA -0.244 53.850 54.000 0.157 0.000 0.941 164 D CB 0.851 41.698 40.800 0.078 0.000 1.169 164 D HN 0.683 nan 8.370 nan 0.000 0.441 165 Q N 1.116 120.918 119.800 0.003 0.000 2.269 165 Q HA -0.090 4.250 4.340 0.000 0.000 0.300 165 Q C -0.614 175.247 176.000 -0.231 0.000 1.070 165 Q CA 0.309 55.868 55.803 -0.408 0.000 0.957 165 Q CB 0.399 28.941 28.738 -0.328 0.000 1.131 165 Q HN 0.279 nan 8.270 nan 0.000 0.377 166 D N 1.250 121.492 120.400 -0.263 0.000 2.414 166 D HA -0.020 4.620 4.640 0.000 0.000 0.242 166 D C 0.852 177.079 176.300 -0.121 0.000 1.129 166 D CA 0.652 54.563 54.000 -0.148 0.000 0.885 166 D CB 0.922 41.642 40.800 -0.133 0.000 1.198 166 D HN 0.621 nan 8.370 nan 0.000 0.437 167 S N 3.170 118.825 115.700 -0.076 0.000 2.371 167 S HA -0.178 4.292 4.470 0.000 0.000 0.224 167 S C 1.784 176.354 174.600 -0.051 0.000 1.029 167 S CA 0.671 58.838 58.200 -0.055 0.000 0.978 167 S CB -0.195 62.986 63.200 -0.032 0.000 0.833 167 S HN 0.560 nan 8.310 nan 0.000 0.466 168 K N 1.837 122.208 120.400 -0.049 0.000 2.103 168 K HA -0.127 4.194 4.320 0.000 0.000 0.204 168 K C 0.927 177.496 176.600 -0.051 0.000 1.052 168 K CA 1.751 58.014 56.287 -0.040 0.000 0.945 168 K CB -0.075 32.406 32.500 -0.032 0.000 0.722 168 K HN 0.618 nan 8.250 nan 0.000 0.443 169 D N -2.016 118.341 120.400 -0.071 0.000 2.527 169 D HA 0.081 4.721 4.640 0.000 0.000 0.224 169 D C -0.246 175.977 176.300 -0.129 0.000 1.217 169 D CA 0.081 54.033 54.000 -0.081 0.000 0.819 169 D CB 0.594 41.358 40.800 -0.060 0.000 1.061 169 D HN 0.048 nan 8.370 nan 0.000 0.515 170 S N -1.409 114.194 115.700 -0.161 0.000 3.380 170 S HA -0.220 4.250 4.470 0.000 0.000 0.300 170 S C 0.621 175.040 174.600 -0.301 0.000 1.255 170 S CA 1.268 59.328 58.200 -0.233 0.000 0.963 170 S CB -2.456 60.598 63.200 -0.243 0.000 1.106 170 S HN 0.662 nan 8.310 nan 0.000 0.629 171 T N -0.522 113.877 114.554 -0.260 0.000 2.833 171 T HA 0.678 5.028 4.350 0.000 0.000 0.292 171 T C -0.567 173.831 174.700 -0.502 0.000 1.031 171 T CA -0.058 61.901 62.100 -0.235 0.000 0.937 171 T CB 0.371 69.180 68.868 -0.098 0.000 1.256 171 T HN 0.234 nan 8.240 nan 0.000 0.551 172 Y N -0.630 119.495 120.300 -0.291 0.000 2.581 172 Y HA 0.602 5.153 4.550 0.000 0.000 0.345 172 Y C 0.088 175.676 175.900 -0.521 0.000 1.036 172 Y CA -0.784 57.042 58.100 -0.456 0.000 1.042 172 Y CB 2.425 40.452 38.460 -0.722 0.000 1.289 172 Y HN 0.525 nan 8.280 nan 0.000 0.471 173 S N 2.301 117.980 115.700 -0.034 0.000 2.564 173 S HA 0.784 5.254 4.470 0.000 0.000 0.274 173 S C -1.400 173.304 174.600 0.174 0.000 1.124 173 S CA -0.867 57.397 58.200 0.106 0.000 0.869 173 S CB 2.003 65.232 63.200 0.048 0.000 1.105 173 S HN 0.643 nan 8.310 nan 0.000 0.472 174 M N 1.510 121.209 119.600 0.165 0.000 2.484 174 M HA 0.721 5.201 4.480 0.000 0.000 0.289 174 M C -1.652 174.657 176.300 0.016 0.000 1.206 174 M CA -0.280 54.962 55.300 -0.097 0.000 0.892 174 M CB 2.145 34.457 32.600 -0.480 0.000 1.712 174 M HN 0.555 nan 8.290 nan 0.000 0.462 175 S N 1.549 117.247 115.700 -0.004 0.000 2.521 175 S HA 0.754 5.224 4.470 0.000 0.000 0.295 175 S C -1.602 173.026 174.600 0.048 0.000 1.098 175 S CA -0.472 57.833 58.200 0.175 0.000 0.999 175 S CB 1.948 65.342 63.200 0.324 0.000 1.034 175 S HN 0.753 nan 8.310 nan 0.000 0.483 176 S N 2.586 118.336 115.700 0.083 0.000 2.594 176 S HA 0.710 5.180 4.470 0.000 0.000 0.296 176 S C -1.249 173.520 174.600 0.282 0.000 1.124 176 S CA -0.371 57.940 58.200 0.185 0.000 1.011 176 S CB 1.244 64.571 63.200 0.211 0.000 1.016 176 S HN 0.728 nan 8.310 nan 0.000 0.485 177 T N 4.705 119.361 114.554 0.171 0.000 2.841 177 T HA 0.503 4.853 4.350 0.000 0.000 0.285 177 T C -1.162 173.446 174.700 -0.153 0.000 0.991 177 T CA -0.422 61.690 62.100 0.019 0.000 0.966 177 T CB 1.223 70.080 68.868 -0.019 0.000 0.962 177 T HN 0.529 nan 8.240 nan 0.000 0.438 178 L N 3.570 124.534 121.223 -0.432 0.000 2.298 178 L HA 0.647 4.987 4.340 0.000 0.000 0.284 178 L C -0.475 176.165 176.870 -0.383 0.000 1.013 178 L CA 0.099 54.587 54.840 -0.587 0.000 0.824 178 L CB 1.331 42.659 42.059 -1.218 0.000 1.221 178 L HN 0.580 nan 8.230 nan 0.000 0.418 179 T N 6.455 120.861 114.554 -0.247 0.000 2.779 179 T HA 0.701 5.051 4.350 0.000 0.000 0.280 179 T C -0.349 174.268 174.700 -0.138 0.000 0.987 179 T CA -0.256 61.735 62.100 -0.182 0.000 0.966 179 T CB 0.856 69.650 68.868 -0.124 0.000 0.933 179 T HN 0.449 nan 8.240 nan 0.000 0.442 180 L N 1.786 122.937 121.223 -0.121 0.000 2.283 180 L HA 0.692 5.032 4.340 0.000 0.000 0.259 180 L C 0.790 177.648 176.870 -0.020 0.000 1.027 180 L CA -1.349 53.464 54.840 -0.046 0.000 0.828 180 L CB 1.767 43.832 42.059 0.010 0.000 1.380 180 L HN 0.614 nan 8.230 nan 0.000 0.425 181 T N -3.338 111.231 114.554 0.026 0.000 2.904 181 T HA 0.179 4.529 4.350 0.000 0.000 0.290 181 T C 0.780 175.530 174.700 0.084 0.000 1.018 181 T CA -0.575 61.546 62.100 0.035 0.000 1.075 181 T CB 1.271 70.161 68.868 0.038 0.000 0.986 181 T HN 0.694 nan 8.240 nan 0.000 0.523 182 K N 0.697 121.143 120.400 0.077 0.000 2.211 182 K HA -0.187 4.133 4.320 0.000 0.000 0.204 182 K C 1.359 178.052 176.600 0.155 0.000 1.047 182 K CA 1.724 58.093 56.287 0.138 0.000 0.935 182 K CB -0.165 32.392 32.500 0.094 0.000 0.728 182 K HN 0.638 nan 8.250 nan 0.000 0.452 183 D N 0.758 121.219 120.400 0.102 0.000 2.077 183 D HA -0.165 4.475 4.640 0.000 0.000 0.193 183 D C 1.847 178.214 176.300 0.112 0.000 0.989 183 D CA 0.970 55.018 54.000 0.080 0.000 0.831 183 D CB -0.175 40.657 40.800 0.053 0.000 0.979 183 D HN 0.223 nan 8.370 nan 0.000 0.449 184 E N 0.058 120.343 120.200 0.141 0.000 2.130 184 E HA -0.199 4.151 4.350 0.000 0.000 0.196 184 E C 2.083 178.885 176.600 0.336 0.000 0.998 184 E CA 0.686 57.213 56.400 0.212 0.000 0.806 184 E CB -0.318 29.485 29.700 0.173 0.000 0.738 184 E HN 0.391 nan 8.360 nan 0.000 0.459 185 Y N 1.742 122.141 120.300 0.166 0.000 2.133 185 Y HA -0.127 4.422 4.550 -0.000 0.000 0.287 185 Y C 1.721 177.768 175.900 0.244 0.000 1.134 185 Y CA 1.725 59.947 58.100 0.203 0.000 1.133 185 Y CB -0.131 38.358 38.460 0.049 0.000 0.987 185 Y HN -0.014 nan 8.280 nan 0.000 0.502 186 E N 0.047 120.223 120.200 -0.040 0.000 2.512 186 E HA -0.077 4.273 4.350 0.000 0.000 0.195 186 E C 1.373 177.914 176.600 -0.099 0.000 1.083 186 E CA -0.006 56.307 56.400 -0.145 0.000 0.873 186 E CB -0.050 29.625 29.700 -0.040 0.000 0.897 186 E HN 0.333 nan 8.360 nan 0.000 0.514 187 R N 0.465 120.923 120.500 -0.071 0.000 2.466 187 R HA 0.108 4.448 4.340 0.000 0.000 0.279 187 R C -0.600 175.369 176.300 -0.552 0.000 0.976 187 R CA 0.171 56.134 56.100 -0.229 0.000 1.081 187 R CB 0.185 30.368 30.300 -0.195 0.000 1.215 187 R HN 0.138 nan 8.270 nan 0.000 0.546 188 H N -2.911 116.109 119.070 -0.084 0.000 2.960 188 H HA 0.261 4.817 4.556 -0.000 0.000 0.323 188 H C -0.288 174.933 175.328 -0.178 0.000 1.326 188 H CA -0.795 55.166 56.048 -0.144 0.000 1.124 188 H CB 1.353 30.996 29.762 -0.200 0.000 1.853 188 H HN -0.158 nan 8.280 nan 0.000 0.536 189 N N -0.620 118.016 118.700 -0.106 0.000 2.325 189 N HA 0.117 4.858 4.740 0.000 0.000 0.220 189 N C -0.708 174.670 175.510 -0.220 0.000 1.176 189 N CA 0.305 53.281 53.050 -0.123 0.000 0.861 189 N CB 0.882 39.319 38.487 -0.084 0.000 1.230 189 N HN 0.331 nan 8.380 nan 0.000 0.479 190 S N 0.118 115.578 115.700 -0.401 0.000 2.500 190 S HA 0.534 5.004 4.470 0.000 0.000 0.301 190 S C -1.553 172.614 174.600 -0.722 0.000 1.092 190 S CA -0.368 57.576 58.200 -0.427 0.000 1.030 190 S CB 1.430 64.482 63.200 -0.248 0.000 1.031 190 S HN 0.141 nan 8.310 nan 0.000 0.483 191 Y N 0.829 120.927 120.300 -0.336 0.000 2.346 191 Y HA 0.482 5.032 4.550 -0.000 0.000 0.332 191 Y C 0.274 176.136 175.900 -0.064 0.000 0.985 191 Y CA -0.649 57.357 58.100 -0.156 0.000 1.112 191 Y CB 2.042 40.403 38.460 -0.165 0.000 1.170 191 Y HN 0.461 nan 8.280 nan 0.000 0.447 192 T N 2.437 117.082 114.554 0.152 0.000 2.848 192 T HA 0.299 4.650 4.350 0.000 0.000 0.285 192 T C -1.167 173.489 174.700 -0.074 0.000 0.995 192 T CA -0.539 61.583 62.100 0.037 0.000 0.970 192 T CB 1.196 70.046 68.868 -0.030 0.000 0.976 192 T HN 0.732 nan 8.240 nan 0.000 0.441 193 c N 3.882 122.313 118.600 -0.281 0.000 2.273 193 c HA 0.623 5.193 4.570 0.000 0.000 0.328 193 c C 0.048 173.908 174.090 -0.384 0.000 1.275 193 c CA -0.418 55.520 56.329 -0.651 0.000 1.704 193 c CB -0.844 41.254 42.510 -0.686 0.000 2.326 193 c HN 1.001 nan 8.230 nan 0.000 0.517 194 E N 4.275 124.255 120.200 -0.367 0.000 2.218 194 E HA 0.657 5.007 4.350 0.000 0.000 0.263 194 E C -0.970 175.504 176.600 -0.210 0.000 0.879 194 E CA -0.294 55.972 56.400 -0.223 0.000 0.762 194 E CB 1.590 31.203 29.700 -0.144 0.000 1.166 194 E HN 0.884 nan 8.360 nan 0.000 0.415 195 A N 3.336 126.047 122.820 -0.181 0.000 2.342 195 A HA 0.592 4.912 4.320 0.000 0.000 0.323 195 A C -0.615 176.910 177.584 -0.099 0.000 1.125 195 A CA -0.607 51.329 52.037 -0.168 0.000 0.785 195 A CB 1.771 20.631 19.000 -0.232 0.000 1.221 195 A HN 0.528 nan 8.150 nan 0.000 0.463 196 T N 2.975 117.492 114.554 -0.062 0.000 2.893 196 T HA 0.390 4.740 4.350 0.000 0.000 0.324 196 T C -0.620 174.105 174.700 0.042 0.000 1.082 196 T CA -0.050 62.042 62.100 -0.014 0.000 0.983 196 T CB -0.186 68.672 68.868 -0.017 0.000 1.005 196 T HN 0.684 nan 8.240 nan 0.000 0.475 197 H N 2.372 121.395 119.070 -0.078 0.000 2.679 197 H HA 0.282 4.838 4.556 0.000 0.000 0.367 197 H C 1.176 176.495 175.328 -0.016 0.000 1.162 197 H CA -0.845 55.166 56.048 -0.061 0.000 1.181 197 H CB 1.786 31.491 29.762 -0.096 0.000 1.693 197 H HN 0.566 nan 8.280 nan 0.000 0.538 198 K N 0.754 120.898 120.400 -0.427 0.000 2.211 198 K HA -0.119 4.201 4.320 0.000 0.000 0.204 198 K C 1.127 177.677 176.600 -0.083 0.000 1.047 198 K CA 2.003 58.155 56.287 -0.224 0.000 0.935 198 K CB -0.354 31.999 32.500 -0.244 0.000 0.728 198 K HN 0.524 nan 8.250 nan 0.000 0.452 199 T N -0.807 113.745 114.554 -0.004 0.000 3.139 199 T HA -0.041 4.309 4.350 0.000 0.000 0.267 199 T C 0.628 175.371 174.700 0.072 0.000 1.164 199 T CA 0.333 62.493 62.100 0.101 0.000 1.075 199 T CB -0.482 68.520 68.868 0.222 0.000 0.904 199 T HN 0.380 nan 8.240 nan 0.000 0.540 200 S N -0.395 115.332 115.700 0.044 0.000 2.533 200 S HA 0.467 4.937 4.470 0.000 0.000 0.271 200 S C 0.640 175.246 174.600 0.010 0.000 1.143 200 S CA -0.386 57.832 58.200 0.030 0.000 0.891 200 S CB 1.717 64.937 63.200 0.035 0.000 1.105 200 S HN 0.230 nan 8.310 nan 0.000 0.468 201 T N -0.761 113.797 114.554 0.006 0.000 3.014 201 T HA 0.180 4.530 4.350 0.000 0.000 0.263 201 T C 0.935 175.633 174.700 -0.004 0.000 1.078 201 T CA 0.770 62.869 62.100 -0.001 0.000 1.135 201 T CB -0.521 68.347 68.868 0.001 0.000 0.895 201 T HN 1.007 nan 8.240 nan 0.000 0.480 202 S N 1.372 117.070 115.700 -0.003 0.000 2.578 202 S HA 0.684 5.154 4.470 0.000 0.000 0.301 202 S C -3.204 171.389 174.600 -0.012 0.000 1.091 202 S CA -1.805 56.389 58.200 -0.009 0.000 1.032 202 S CB 1.503 64.698 63.200 -0.009 0.000 1.064 202 S HN -0.030 nan 8.310 nan 0.000 0.508 203 P HA 0.270 nan 4.420 nan 0.000 0.269 203 P C -0.609 176.667 177.300 -0.040 0.000 1.209 203 P CA -0.408 62.672 63.100 -0.033 0.000 0.776 203 P CB 0.368 32.043 31.700 -0.042 0.000 0.876 204 I N 3.129 123.667 120.570 -0.054 0.000 2.385 204 I HA 0.419 4.589 4.170 0.000 0.000 0.294 204 I C -0.590 175.476 176.117 -0.085 0.000 0.988 204 I CA -0.773 60.492 61.300 -0.059 0.000 1.265 204 I CB 0.802 38.766 38.000 -0.060 0.000 1.388 204 I HN 0.107 nan 8.210 nan 0.000 0.480 205 V N 3.813 123.682 119.914 -0.075 0.000 2.914 205 V HA 0.740 4.860 4.120 0.000 0.000 0.314 205 V C -0.981 175.067 176.094 -0.077 0.000 1.084 205 V CA -0.715 61.532 62.300 -0.089 0.000 0.963 205 V CB 1.890 33.670 31.823 -0.071 0.000 1.025 205 V HN 0.789 nan 8.190 nan 0.000 0.432 206 K N 1.443 121.790 120.400 -0.088 0.000 2.513 206 K HA 0.851 5.171 4.320 0.000 0.000 0.251 206 K C -1.047 175.536 176.600 -0.027 0.000 0.939 206 K CA -0.033 56.219 56.287 -0.059 0.000 0.793 206 K CB 2.492 34.942 32.500 -0.083 0.000 1.241 206 K HN 1.126 nan 8.250 nan 0.000 0.431 207 S N 1.729 117.442 115.700 0.022 0.000 2.607 207 S HA 0.750 5.220 4.470 0.000 0.000 0.273 207 S C -1.670 173.017 174.600 0.146 0.000 1.148 207 S CA -0.920 57.314 58.200 0.057 0.000 0.833 207 S CB 0.906 64.097 63.200 -0.015 0.000 1.130 207 S HN 0.495 nan 8.310 nan 0.000 0.470 208 F N -0.461 119.543 119.950 0.090 0.000 2.613 208 F HA 0.670 5.197 4.527 -0.000 0.000 0.310 208 F C -1.238 174.645 175.800 0.138 0.000 1.085 208 F CA -0.855 57.200 58.000 0.092 0.000 0.945 208 F CB 1.234 40.285 39.000 0.086 0.000 1.298 208 F HN 0.408 nan 8.300 nan 0.000 0.455 209 N N 3.359 122.115 118.700 0.093 0.000 2.424 209 N HA 0.277 5.017 4.740 0.000 0.000 0.271 209 N C -0.578 175.054 175.510 0.204 0.000 0.985 209 N CA -0.680 52.377 53.050 0.011 0.000 0.921 209 N CB 2.290 40.794 38.487 0.028 0.000 1.149 209 N HN 0.728 nan 8.380 nan 0.000 0.492 210 R N 0.000 120.603 120.500 0.172 0.000 2.786 210 R HA 0.000 4.340 4.340 0.000 0.000 0.208 210 R CA 0.000 56.279 56.100 0.298 0.000 0.921 210 R CB 0.000 30.412 30.300 0.186 0.000 0.687 210 R HN 0.000 nan 8.270 nan 0.000 0.535