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 2g2r_1_L DATA FIRST_RESID 1 DATA SEQUENCE DVVMTQTPLT LSVTIGQPAS IScRSSINGK THLNWLLQRP GQSPKRLIYL DATA SEQUENCE VSKLDSGVPD RFSGSGSGTD FTLKISRVEA EDLGIYFcLQ STHFPLTFGA DATA SEQUENCE GTKLELKRAD AAPTVSIFPP SSEQLTSGGA SVVcFLNNFY PRDINVKWKI DATA SEQUENCE DGSERQNGVL NSWTDQDSKD STYSMSSTLT LTKDEYERHN SYTcEATHKT DATA SEQUENCE STSPIVKSFN RNEC 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 0.000 176.294 176.300 -0.009 0.000 2.045 1 D CA 0.000 54.001 54.000 0.001 0.000 0.868 1 D CB 0.000 40.808 40.800 0.013 0.000 0.688 2 V N 1.014 120.922 119.914 -0.010 0.000 2.555 2 V HA 0.390 4.511 4.120 0.002 0.000 0.286 2 V C 0.292 176.386 176.094 0.000 0.000 1.044 2 V CA -0.419 61.877 62.300 -0.007 0.000 1.026 2 V CB 1.289 33.114 31.823 0.004 0.000 0.981 2 V HN 0.358 nan 8.190 nan 0.000 0.480 3 V N 6.259 126.180 119.914 0.012 0.000 2.398 3 V HA 0.439 4.560 4.120 0.002 0.000 0.286 3 V C 0.043 176.155 176.094 0.029 0.000 1.026 3 V CA -0.598 61.717 62.300 0.024 0.000 0.868 3 V CB 1.629 33.469 31.823 0.029 0.000 0.982 3 V HN 0.732 nan 8.190 nan 0.000 0.443 4 M N 3.826 123.446 119.600 0.032 0.000 2.088 4 M HA 0.387 4.868 4.480 0.002 0.000 0.346 4 M C -0.092 176.248 176.300 0.066 0.000 1.111 4 M CA -0.208 55.113 55.300 0.035 0.000 1.017 4 M CB 0.918 33.518 32.600 0.001 0.000 1.568 4 M HN 0.498 nan 8.290 nan 0.000 0.445 5 T N 3.831 118.429 114.554 0.073 0.000 2.770 5 T HA 0.396 4.747 4.350 0.002 0.000 0.297 5 T C 0.215 174.977 174.700 0.103 0.000 0.997 5 T CA -0.488 61.661 62.100 0.082 0.000 0.949 5 T CB 0.970 69.879 68.868 0.069 0.000 0.941 5 T HN 0.487 nan 8.240 nan 0.000 0.457 6 Q N 2.137 122.006 119.800 0.115 0.000 2.230 6 Q HA 0.587 4.928 4.340 0.002 0.000 0.248 6 Q C -0.084 175.986 176.000 0.116 0.000 0.915 6 Q CA -0.599 55.291 55.803 0.146 0.000 0.900 6 Q CB 1.262 30.100 28.738 0.167 0.000 1.229 6 Q HN 0.759 nan 8.270 nan 0.000 0.439 7 T N -0.571 114.058 114.554 0.124 0.000 2.933 7 T HA 0.603 4.954 4.350 0.002 0.000 0.305 7 T C -2.702 172.040 174.700 0.071 0.000 1.092 7 T CA -1.815 60.334 62.100 0.083 0.000 1.008 7 T CB 1.807 70.715 68.868 0.066 0.000 1.102 7 T HN 0.301 nan 8.240 nan 0.000 0.469 8 P HA 0.446 nan 4.420 nan 0.000 0.286 8 P C 0.676 177.999 177.300 0.038 0.000 1.297 8 P CA -0.925 62.196 63.100 0.035 0.000 0.781 8 P CB 0.976 32.689 31.700 0.020 0.000 1.203 9 L N -1.378 119.863 121.223 0.030 0.000 2.179 9 L HA 0.105 4.446 4.340 0.002 0.000 0.208 9 L C 1.410 178.291 176.870 0.017 0.000 1.096 9 L CA 1.225 56.080 54.840 0.025 0.000 0.779 9 L CB -0.944 41.127 42.059 0.021 0.000 0.922 9 L HN 0.488 nan 8.230 nan 0.000 0.443 10 T N -1.609 112.955 114.554 0.018 0.000 2.952 10 T HA 0.613 4.964 4.350 0.002 0.000 0.305 10 T C -1.213 173.499 174.700 0.020 0.000 1.064 10 T CA -0.604 61.509 62.100 0.020 0.000 1.008 10 T CB 2.315 71.192 68.868 0.016 0.000 1.078 10 T HN -0.043 nan 8.240 nan 0.000 0.459 11 L N 2.749 123.987 121.223 0.025 0.000 2.409 11 L HA 0.791 5.131 4.340 0.002 0.000 0.272 11 L C -0.523 176.365 176.870 0.029 0.000 0.980 11 L CA -0.189 54.660 54.840 0.015 0.000 0.826 11 L CB 2.259 44.312 42.059 -0.009 0.000 1.268 11 L HN 0.886 nan 8.230 nan 0.000 0.407 12 S N 4.349 120.068 115.700 0.032 0.000 2.474 12 S HA 0.852 5.323 4.470 0.002 0.000 0.321 12 S C -1.167 173.456 174.600 0.038 0.000 1.080 12 S CA -0.408 57.825 58.200 0.054 0.000 1.106 12 S CB 1.058 64.301 63.200 0.072 0.000 0.984 12 S HN 0.540 nan 8.310 nan 0.000 0.464 13 V N 4.201 124.136 119.914 0.034 0.000 2.962 13 V HA 0.572 4.693 4.120 0.002 0.000 0.313 13 V C -0.174 175.922 176.094 0.003 0.000 1.099 13 V CA -0.656 61.648 62.300 0.007 0.000 0.971 13 V CB 2.791 34.601 31.823 -0.022 0.000 1.028 13 V HN 1.002 nan 8.190 nan 0.000 0.430 14 T N 4.826 119.372 114.554 -0.013 0.000 2.909 14 T HA 0.468 4.819 4.350 0.002 0.000 0.289 14 T C 0.203 174.879 174.700 -0.039 0.000 1.005 14 T CA -0.432 61.652 62.100 -0.028 0.000 1.084 14 T CB 0.648 69.500 68.868 -0.027 0.000 0.975 14 T HN 0.357 nan 8.240 nan 0.000 0.509 15 I N 2.327 122.868 120.570 -0.048 0.000 2.948 15 I HA 0.051 4.222 4.170 0.002 0.000 0.303 15 I C 1.798 177.886 176.117 -0.050 0.000 1.224 15 I CA 1.462 62.733 61.300 -0.049 0.000 1.442 15 I CB -0.573 37.396 38.000 -0.051 0.000 1.328 15 I HN 1.107 nan 8.210 nan 0.000 0.578 16 G N 5.057 113.824 108.800 -0.056 0.000 2.304 16 G HA2 -0.220 3.741 3.960 0.002 0.000 0.252 16 G HA3 -0.220 3.741 3.960 0.002 0.000 0.252 16 G C 0.454 175.316 174.900 -0.064 0.000 1.014 16 G CA -0.267 44.798 45.100 -0.058 0.000 0.619 16 G HN 0.547 nan 8.290 nan 0.000 0.525 17 Q N 1.634 121.398 119.800 -0.061 0.000 2.354 17 Q HA 0.430 4.771 4.340 0.002 0.000 0.244 17 Q C -2.014 173.936 176.000 -0.083 0.000 0.969 17 Q CA -1.688 54.079 55.803 -0.061 0.000 0.885 17 Q CB 0.968 29.678 28.738 -0.047 0.000 1.241 17 Q HN 0.374 nan 8.270 nan 0.000 0.461 18 P HA 0.216 nan 4.420 nan 0.000 0.272 18 P C -1.380 175.851 177.300 -0.115 0.000 1.230 18 P CA -0.165 62.870 63.100 -0.108 0.000 0.788 18 P CB 0.744 32.389 31.700 -0.091 0.000 0.949 19 A N 0.886 123.614 122.820 -0.154 0.000 2.449 19 A HA 0.619 4.940 4.320 0.002 0.000 0.302 19 A C -0.766 176.705 177.584 -0.188 0.000 1.048 19 A CA -0.573 51.366 52.037 -0.164 0.000 0.708 19 A CB 1.402 20.284 19.000 -0.196 0.000 1.274 19 A HN 0.392 nan 8.150 nan 0.000 0.410 20 S N 1.465 117.067 115.700 -0.162 0.000 2.779 20 S HA 0.633 5.104 4.470 0.002 0.000 0.293 20 S C -1.084 173.427 174.600 -0.148 0.000 1.150 20 S CA -0.326 57.782 58.200 -0.153 0.000 1.057 20 S CB 0.076 63.219 63.200 -0.094 0.000 1.021 20 S HN 0.524 nan 8.310 nan 0.000 0.485 21 I N 3.252 123.693 120.570 -0.216 0.000 2.441 21 I HA 0.454 4.625 4.170 0.002 0.000 0.295 21 I C -0.084 176.026 176.117 -0.011 0.000 0.994 21 I CA -0.403 60.806 61.300 -0.151 0.000 1.144 21 I CB 2.268 40.097 38.000 -0.284 0.000 1.314 21 I HN 0.438 nan 8.210 nan 0.000 0.445 22 S N 4.205 119.995 115.700 0.149 0.000 2.501 22 S HA 0.528 4.998 4.470 0.002 0.000 0.301 22 S C -1.078 173.754 174.600 0.386 0.000 1.096 22 S CA -0.599 57.762 58.200 0.268 0.000 1.063 22 S CB 1.920 65.210 63.200 0.150 0.000 1.042 22 S HN 0.716 nan 8.310 nan 0.000 0.494 23 c N 3.566 122.427 118.600 0.434 0.000 2.481 23 c HA 0.759 5.330 4.570 0.002 0.000 0.324 23 c C -0.536 173.707 174.090 0.254 0.000 1.170 23 c CA -0.628 55.871 56.329 0.283 0.000 1.361 23 c CB 0.426 42.994 42.510 0.096 0.000 1.977 23 c HN 1.077 nan 8.230 nan 0.000 0.459 24 R N 3.945 124.550 120.500 0.175 0.000 2.534 24 R HA 0.742 5.083 4.340 0.002 0.000 0.301 24 R C -0.417 175.965 176.300 0.137 0.000 0.961 24 R CA 0.028 56.222 56.100 0.158 0.000 0.871 24 R CB 1.606 31.963 30.300 0.094 0.000 1.170 24 R HN 0.879 nan 8.270 nan 0.000 0.446 25 S N 1.988 117.791 115.700 0.171 0.000 2.549 25 S HA 0.186 4.657 4.470 0.002 0.000 0.297 25 S C 0.792 175.443 174.600 0.085 0.000 1.115 25 S CA -0.317 57.957 58.200 0.122 0.000 1.059 25 S CB 1.835 65.124 63.200 0.150 0.000 1.046 25 S HN 0.766 nan 8.310 nan 0.000 0.506 26 S N 1.659 117.392 115.700 0.054 0.000 2.453 26 S HA -0.004 4.466 4.470 0.002 0.000 0.231 26 S C 1.303 175.919 174.600 0.026 0.000 1.005 26 S CA 0.787 59.008 58.200 0.034 0.000 0.949 26 S CB -0.978 62.234 63.200 0.020 0.000 0.774 26 S HN 0.909 nan 8.310 nan 0.000 0.510 27 I N -0.960 119.585 120.570 -0.042 0.000 4.730 27 I HA 0.315 4.486 4.170 0.002 0.000 0.332 27 I C 0.975 177.086 176.117 -0.011 0.000 1.299 27 I CA -0.022 61.273 61.300 -0.008 0.000 1.294 27 I CB -0.033 37.973 38.000 0.011 0.000 1.317 27 I HN 0.182 nan 8.210 nan 0.000 0.457 28 N N 2.009 120.693 118.700 -0.025 0.000 2.236 28 N HA 0.169 4.910 4.740 0.002 0.000 0.196 28 N C 1.334 176.824 175.510 -0.033 0.000 1.114 28 N CA 0.591 53.629 53.050 -0.019 0.000 0.859 28 N CB 0.568 39.051 38.487 -0.007 0.000 0.982 28 N HN 0.439 nan 8.380 nan 0.000 0.493 29 G N -0.092 108.678 108.800 -0.050 0.000 2.132 29 G HA2 -0.266 3.695 3.960 0.002 0.000 0.234 29 G HA3 -0.266 3.695 3.960 0.002 0.000 0.234 29 G C -0.412 174.447 174.900 -0.068 0.000 0.989 29 G CA 0.073 45.146 45.100 -0.045 0.000 0.676 29 G HN 0.438 nan 8.290 nan 0.000 0.522 30 K N 0.324 120.645 120.400 -0.132 0.000 2.123 30 K HA 0.576 4.896 4.320 0.002 0.000 0.259 30 K C -0.492 175.933 176.600 -0.293 0.000 0.960 30 K CA -0.453 55.730 56.287 -0.174 0.000 0.872 30 K CB 1.521 33.919 32.500 -0.170 0.000 1.079 30 K HN 0.061 nan 8.250 nan 0.000 0.440 31 T N 2.019 116.458 114.554 -0.193 0.000 2.770 31 T HA 0.183 4.534 4.350 0.002 0.000 0.297 31 T C -0.326 174.265 174.700 -0.182 0.000 0.997 31 T CA -0.523 61.474 62.100 -0.172 0.000 0.949 31 T CB -0.031 68.844 68.868 0.011 0.000 0.941 31 T HN 0.418 nan 8.240 nan 0.000 0.457 32 H N 2.738 121.723 119.070 -0.142 0.000 2.970 32 H HA 0.338 4.895 4.556 0.001 0.000 0.226 32 H C -0.145 175.018 175.328 -0.275 0.000 1.909 32 H CA -0.522 55.424 56.048 -0.169 0.000 1.388 32 H CB -0.103 29.560 29.762 -0.165 0.000 1.773 32 H HN 0.255 nan 8.280 nan 0.000 0.559 33 L N 2.436 123.523 121.223 -0.227 0.000 2.287 33 L HA 0.322 4.663 4.340 0.002 0.000 0.287 33 L C -0.765 175.937 176.870 -0.279 0.000 1.022 33 L CA -0.516 54.060 54.840 -0.440 0.000 0.814 33 L CB 0.712 42.248 42.059 -0.871 0.000 1.217 33 L HN 0.401 nan 8.230 nan 0.000 0.420 34 N N 4.094 122.610 118.700 -0.305 0.000 2.370 34 N HA 0.406 5.147 4.740 0.002 0.000 0.303 34 N C -1.704 173.689 175.510 -0.195 0.000 1.103 34 N CA -0.299 52.673 53.050 -0.130 0.000 0.848 34 N CB 1.613 40.043 38.487 -0.095 0.000 1.235 34 N HN 0.532 nan 8.380 nan 0.000 0.496 35 W N 1.313 122.665 121.300 0.087 0.000 2.656 35 W HA 0.535 5.196 4.660 0.002 0.000 0.327 35 W C -0.767 175.845 176.519 0.155 0.000 1.041 35 W CA -0.630 56.803 57.345 0.146 0.000 1.229 35 W CB 1.208 30.763 29.460 0.158 0.000 1.397 35 W HN 0.190 nan 8.180 nan 0.000 0.479 36 L N 4.028 125.550 121.223 0.498 0.000 2.370 36 L HA 0.643 4.983 4.340 0.002 0.000 0.266 36 L C -0.883 176.141 176.870 0.256 0.000 1.002 36 L CA -1.101 53.932 54.840 0.322 0.000 0.818 36 L CB 1.326 43.556 42.059 0.284 0.000 1.325 36 L HN 0.238 nan 8.230 nan 0.000 0.418 37 L N 1.820 123.052 121.223 0.016 0.000 2.341 37 L HA 0.594 4.935 4.340 0.002 0.000 0.278 37 L C -0.705 176.105 176.870 -0.101 0.000 1.005 37 L CA -0.013 54.653 54.840 -0.290 0.000 0.818 37 L CB 1.701 43.467 42.059 -0.487 0.000 1.259 37 L HN 0.744 nan 8.230 nan 0.000 0.418 38 Q N 4.849 124.612 119.800 -0.061 0.000 2.357 38 Q HA 0.483 4.824 4.340 0.002 0.000 0.266 38 Q C -1.079 174.897 176.000 -0.041 0.000 1.021 38 Q CA -0.639 55.173 55.803 0.015 0.000 0.784 38 Q CB 0.987 29.827 28.738 0.171 0.000 1.243 38 Q HN 0.699 nan 8.270 nan 0.000 0.465 39 R N 3.947 124.418 120.500 -0.047 0.000 2.459 39 R HA 0.369 4.710 4.340 0.002 0.000 0.281 39 R C -2.243 174.049 176.300 -0.013 0.000 1.050 39 R CA -1.945 54.132 56.100 -0.038 0.000 1.055 39 R CB 0.227 30.506 30.300 -0.035 0.000 1.045 39 R HN 0.506 nan 8.270 nan 0.000 0.495 40 P HA -0.179 nan 4.420 nan 0.000 0.257 40 P C 0.720 178.020 177.300 0.001 0.000 1.153 40 P CA 1.375 64.478 63.100 0.005 0.000 0.762 40 P CB 0.196 31.897 31.700 0.001 0.000 0.743 41 G N 2.150 110.954 108.800 0.006 0.000 2.234 41 G HA2 -0.231 3.730 3.960 0.002 0.000 0.260 41 G HA3 -0.231 3.730 3.960 0.002 0.000 0.260 41 G C 0.118 175.014 174.900 -0.006 0.000 0.987 41 G CA -0.097 45.003 45.100 0.001 0.000 0.625 41 G HN 0.614 nan 8.290 nan 0.000 0.532 42 Q N 0.496 120.291 119.800 -0.008 0.000 2.195 42 Q HA 0.623 4.964 4.340 0.002 0.000 0.250 42 Q C 0.411 176.401 176.000 -0.016 0.000 0.988 42 Q CA -0.002 55.793 55.803 -0.014 0.000 0.911 42 Q CB 1.690 30.417 28.738 -0.017 0.000 1.258 42 Q HN 0.617 nan 8.270 nan 0.000 0.475 43 S N 0.061 115.746 115.700 -0.025 0.000 2.672 43 S HA 0.536 5.007 4.470 0.002 0.000 0.276 43 S C -2.409 172.170 174.600 -0.034 0.000 1.207 43 S CA -1.283 56.895 58.200 -0.036 0.000 1.002 43 S CB 0.444 63.617 63.200 -0.044 0.000 0.998 43 S HN 0.283 nan 8.310 nan 0.000 0.542 44 P HA 0.264 nan 4.420 nan 0.000 0.268 44 P C -0.876 176.413 177.300 -0.018 0.000 1.208 44 P CA -0.227 62.857 63.100 -0.026 0.000 0.777 44 P CB 0.298 31.949 31.700 -0.082 0.000 0.875 45 K N 1.422 121.821 120.400 -0.002 0.000 2.513 45 K HA 0.337 4.658 4.320 0.002 0.000 0.251 45 K C -0.641 175.967 176.600 0.013 0.000 0.939 45 K CA -0.846 55.434 56.287 -0.010 0.000 0.793 45 K CB 1.628 34.110 32.500 -0.030 0.000 1.241 45 K HN 0.269 nan 8.250 nan 0.000 0.431 46 R N 3.875 124.385 120.500 0.017 0.000 2.438 46 R HA 0.133 4.474 4.340 0.002 0.000 0.287 46 R C -0.001 176.323 176.300 0.040 0.000 1.077 46 R CA -0.179 55.954 56.100 0.054 0.000 1.034 46 R CB 0.578 30.900 30.300 0.036 0.000 0.993 46 R HN 0.616 nan 8.270 nan 0.000 0.459 47 L N 4.571 125.843 121.223 0.082 0.000 2.519 47 L HA 0.352 4.693 4.340 0.002 0.000 0.194 47 L C 0.366 177.312 176.870 0.128 0.000 1.072 47 L CA 0.875 55.724 54.840 0.014 0.000 0.845 47 L CB 0.209 42.205 42.059 -0.105 0.000 1.138 47 L HN 0.562 nan 8.230 nan 0.000 0.487 48 I N -0.666 120.049 120.570 0.243 0.000 2.530 48 I HA 0.323 4.494 4.170 0.002 0.000 0.297 48 I C -1.086 175.237 176.117 0.344 0.000 1.011 48 I CA -1.018 60.459 61.300 0.295 0.000 1.107 48 I CB 1.856 40.053 38.000 0.329 0.000 1.285 48 I HN 0.043 nan 8.210 nan 0.000 0.436 49 Y N 2.794 123.153 120.300 0.099 0.000 2.581 49 Y HA 0.669 5.220 4.550 0.001 0.000 0.345 49 Y C -0.002 175.935 175.900 0.061 0.000 1.036 49 Y CA -1.952 56.178 58.100 0.051 0.000 1.042 49 Y CB 1.023 39.495 38.460 0.020 0.000 1.289 49 Y HN 0.483 nan 8.280 nan 0.000 0.471 50 L N 2.263 123.498 121.223 0.019 0.000 3.678 50 L HA -0.388 3.953 4.340 0.002 0.000 0.425 50 L C 0.612 177.449 176.870 -0.054 0.000 1.240 50 L CA 0.706 55.518 54.840 -0.047 0.000 0.876 50 L CB -1.861 40.131 42.059 -0.110 0.000 1.766 50 L HN 0.916 nan 8.230 nan 0.000 0.917 51 V N -3.384 116.526 119.914 -0.007 0.000 0.508 51 V HA -0.464 3.657 4.120 0.002 0.000 0.092 51 V C 1.345 177.531 176.094 0.152 0.000 2.282 51 V CA 2.508 64.871 62.300 0.106 0.000 3.591 51 V CB -1.215 30.708 31.823 0.167 0.000 0.878 51 V HN 0.834 nan 8.190 nan 0.000 0.919 52 S N -1.563 114.163 115.700 0.042 0.000 2.787 52 S HA 0.358 4.829 4.470 0.002 0.000 0.255 52 S C 0.043 174.613 174.600 -0.050 0.000 1.051 52 S CA -0.219 58.002 58.200 0.035 0.000 1.124 52 S CB 0.424 63.647 63.200 0.039 0.000 1.104 52 S HN 0.733 nan 8.310 nan 0.000 0.623 53 K N 2.031 122.302 120.400 -0.214 0.000 2.227 53 K HA 0.479 4.800 4.320 0.002 0.000 0.280 53 K C -0.729 175.769 176.600 -0.169 0.000 1.041 53 K CA -0.364 55.724 56.287 -0.332 0.000 0.905 53 K CB 1.182 33.226 32.500 -0.761 0.000 1.068 53 K HN 0.266 nan 8.250 nan 0.000 0.470 54 L N 2.750 123.995 121.223 0.037 0.000 2.397 54 L HA 0.139 4.480 4.340 0.002 0.000 0.271 54 L C 0.239 177.280 176.870 0.285 0.000 1.148 54 L CA -0.388 54.544 54.840 0.153 0.000 0.825 54 L CB 0.534 42.663 42.059 0.117 0.000 1.117 54 L HN 0.561 nan 8.230 nan 0.000 0.456 55 D N 0.692 121.245 120.400 0.254 0.000 2.360 55 D HA 0.081 4.722 4.640 0.002 0.000 0.242 55 D C -0.024 176.330 176.300 0.090 0.000 1.184 55 D CA 0.052 54.146 54.000 0.158 0.000 0.930 55 D CB 0.674 41.505 40.800 0.052 0.000 1.161 55 D HN 0.437 nan 8.370 nan 0.000 0.447 56 S N 0.263 115.992 115.700 0.049 0.000 2.573 56 S HA 0.251 4.722 4.470 0.002 0.000 0.297 56 S C 1.332 175.950 174.600 0.031 0.000 1.280 56 S CA 0.660 58.882 58.200 0.037 0.000 1.061 56 S CB 0.195 63.403 63.200 0.014 0.000 0.812 56 S HN 0.747 nan 8.310 nan 0.000 0.500 57 G N 2.302 111.125 108.800 0.038 0.000 2.296 57 G HA2 -0.241 3.720 3.960 0.002 0.000 0.282 57 G HA3 -0.241 3.720 3.960 0.002 0.000 0.282 57 G C 0.092 175.018 174.900 0.042 0.000 1.014 57 G CA 0.268 45.391 45.100 0.038 0.000 0.812 57 G HN 0.705 nan 8.290 nan 0.000 0.508 58 V N 2.449 122.392 119.914 0.048 0.000 2.461 58 V HA 0.367 4.488 4.120 0.002 0.000 0.275 58 V C -0.800 175.371 176.094 0.129 0.000 1.047 58 V CA -1.386 60.942 62.300 0.047 0.000 0.955 58 V CB 1.327 33.145 31.823 -0.007 0.000 0.988 58 V HN 0.301 nan 8.190 nan 0.000 0.471 59 P HA 0.123 nan 4.420 nan 0.000 0.269 59 P C -0.013 177.437 177.300 0.251 0.000 1.215 59 P CA -0.202 63.029 63.100 0.218 0.000 0.780 59 P CB 0.886 32.725 31.700 0.231 0.000 0.898 60 D N 1.447 121.926 120.400 0.132 0.000 2.371 60 D HA -0.063 4.578 4.640 0.002 0.000 0.221 60 D C 1.735 178.058 176.300 0.038 0.000 0.986 60 D CA 0.660 54.714 54.000 0.091 0.000 0.899 60 D CB -0.059 40.770 40.800 0.048 0.000 0.902 60 D HN 0.435 nan 8.370 nan 0.000 0.530 61 R N -0.053 120.436 120.500 -0.019 0.000 2.159 61 R HA -0.071 4.270 4.340 0.002 0.000 0.237 61 R C 0.412 176.539 176.300 -0.289 0.000 1.131 61 R CA 0.483 56.469 56.100 -0.189 0.000 0.982 61 R CB -0.224 29.889 30.300 -0.311 0.000 0.868 61 R HN 0.131 nan 8.270 nan 0.000 0.453 62 F N 0.921 120.858 119.950 -0.022 0.000 2.410 62 F HA 0.162 4.689 4.527 0.001 0.000 0.348 62 F C 0.716 176.496 175.800 -0.034 0.000 1.106 62 F CA -0.261 57.717 58.000 -0.038 0.000 1.163 62 F CB 1.345 40.345 39.000 0.000 0.000 1.129 62 F HN -0.090 nan 8.300 nan 0.000 0.516 63 S N 1.229 116.990 115.700 0.102 0.000 2.570 63 S HA 0.910 5.381 4.470 0.002 0.000 0.270 63 S C -0.805 173.807 174.600 0.020 0.000 1.149 63 S CA -0.837 57.397 58.200 0.057 0.000 0.837 63 S CB 1.727 64.936 63.200 0.015 0.000 1.124 63 S HN 0.966 nan 8.310 nan 0.000 0.465 64 G N 0.410 109.248 108.800 0.063 0.000 2.638 64 G HA2 0.693 4.654 3.960 0.002 0.000 0.302 64 G HA3 0.693 4.654 3.960 0.002 0.000 0.302 64 G C -0.845 174.144 174.900 0.149 0.000 1.365 64 G CA -0.462 44.710 45.100 0.120 0.000 0.987 64 G HN 1.509 nan 8.290 nan 0.000 0.495 65 S N -0.034 115.778 115.700 0.187 0.000 2.569 65 S HA 0.916 5.386 4.470 0.002 0.000 0.280 65 S C -0.341 174.395 174.600 0.227 0.000 1.111 65 S CA -0.467 57.829 58.200 0.161 0.000 0.887 65 S CB 2.292 65.537 63.200 0.076 0.000 1.095 65 S HN 1.692 nan 8.310 nan 0.000 0.476 66 G N 0.389 109.282 108.800 0.154 0.000 2.740 66 G HA2 0.569 4.530 3.960 0.002 0.000 0.296 66 G HA3 0.569 4.530 3.960 0.002 0.000 0.296 66 G C -0.907 173.900 174.900 -0.154 0.000 1.439 66 G CA -0.584 44.526 45.100 0.017 0.000 1.066 66 G HN 1.461 nan 8.290 nan 0.000 0.527 67 S N 1.442 116.930 115.700 -0.353 0.000 2.539 67 S HA 0.687 5.158 4.470 0.002 0.000 0.235 67 S C 0.999 175.402 174.600 -0.329 0.000 1.326 67 S CA 0.492 58.545 58.200 -0.245 0.000 1.183 67 S CB 0.867 63.984 63.200 -0.138 0.000 1.073 67 S HN 2.576 nan 8.310 nan 0.000 0.480 68 G N 3.294 111.922 108.800 -0.286 0.000 4.269 68 G HA2 -0.365 3.595 3.960 0.002 0.000 0.290 68 G HA3 -0.365 3.595 3.960 0.002 0.000 0.290 68 G C 0.867 175.643 174.900 -0.207 0.000 1.570 68 G CA 0.955 45.954 45.100 -0.168 0.000 1.072 68 G HN 1.845 nan 8.290 nan 0.000 0.681 69 T N -1.775 112.645 114.554 -0.224 0.000 3.040 69 T HA 0.471 4.822 4.350 0.002 0.000 0.266 69 T C 0.003 174.589 174.700 -0.190 0.000 1.005 69 T CA 1.126 63.178 62.100 -0.080 0.000 0.906 69 T CB 0.841 69.718 68.868 0.015 0.000 1.082 69 T HN 0.585 nan 8.240 nan 0.000 0.531 70 D N 0.538 120.641 120.400 -0.494 0.000 2.308 70 D HA 0.558 5.199 4.640 0.002 0.000 0.242 70 D C -1.437 174.484 176.300 -0.633 0.000 1.059 70 D CA -0.864 52.928 54.000 -0.347 0.000 0.830 70 D CB 0.847 41.539 40.800 -0.180 0.000 1.161 70 D HN 0.182 nan 8.370 nan 0.000 0.494 71 F N 1.072 121.093 119.950 0.118 0.000 2.556 71 F HA 0.461 4.989 4.527 0.001 0.000 0.314 71 F C 0.224 176.243 175.800 0.365 0.000 1.106 71 F CA -0.690 57.430 58.000 0.201 0.000 0.911 71 F CB 2.670 41.759 39.000 0.149 0.000 1.190 71 F HN -0.011 nan 8.300 nan 0.000 0.448 72 T N 3.775 118.637 114.554 0.514 0.000 2.881 72 T HA 0.442 4.793 4.350 0.002 0.000 0.291 72 T C -1.138 173.606 174.700 0.075 0.000 0.990 72 T CA -0.446 61.828 62.100 0.291 0.000 0.976 72 T CB 1.443 70.378 68.868 0.112 0.000 0.970 72 T HN 0.471 nan 8.240 nan 0.000 0.438 73 L N 3.737 124.709 121.223 -0.418 0.000 2.326 73 L HA 0.584 4.925 4.340 0.002 0.000 0.278 73 L C -0.321 176.309 176.870 -0.401 0.000 1.092 73 L CA 0.114 54.510 54.840 -0.741 0.000 0.810 73 L CB 0.407 41.519 42.059 -1.578 0.000 1.153 73 L HN 0.459 nan 8.230 nan 0.000 0.439 74 K N 5.786 126.027 120.400 -0.265 0.000 2.443 74 K HA 0.538 4.859 4.320 0.002 0.000 0.252 74 K C -1.385 175.067 176.600 -0.245 0.000 0.933 74 K CA -0.571 55.586 56.287 -0.218 0.000 0.792 74 K CB 2.027 34.444 32.500 -0.138 0.000 1.185 74 K HN 0.517 nan 8.250 nan 0.000 0.425 75 I N 2.416 122.800 120.570 -0.309 0.000 2.339 75 I HA 0.025 4.196 4.170 0.002 0.000 0.290 75 I C 1.497 177.439 176.117 -0.292 0.000 0.994 75 I CA -0.175 60.867 61.300 -0.430 0.000 1.191 75 I CB 1.846 39.536 38.000 -0.518 0.000 1.343 75 I HN 0.769 nan 8.210 nan 0.000 0.458 76 S N 6.726 122.269 115.700 -0.261 0.000 2.348 76 S HA -0.096 4.375 4.470 0.002 0.000 0.221 76 S C 0.825 175.331 174.600 -0.156 0.000 1.033 76 S CA 0.649 58.748 58.200 -0.170 0.000 1.010 76 S CB -0.036 63.085 63.200 -0.132 0.000 0.891 76 S HN 0.747 nan 8.310 nan 0.000 0.442 77 R N 0.230 120.622 120.500 -0.180 0.000 2.515 77 R HA 0.674 5.015 4.340 0.002 0.000 0.291 77 R C -1.735 174.466 176.300 -0.166 0.000 1.046 77 R CA -0.800 55.214 56.100 -0.142 0.000 0.914 77 R CB 1.432 31.672 30.300 -0.100 0.000 1.191 77 R HN 0.085 nan 8.270 nan 0.000 0.435 78 V N 3.322 123.152 119.914 -0.140 0.000 2.614 78 V HA 0.146 4.267 4.120 0.002 0.000 0.291 78 V C 0.320 176.368 176.094 -0.075 0.000 1.049 78 V CA 0.179 62.406 62.300 -0.122 0.000 1.038 78 V CB 1.095 32.865 31.823 -0.088 0.000 0.980 78 V HN 0.755 nan 8.190 nan 0.000 0.481 79 E N 2.473 122.643 120.200 -0.049 0.000 2.359 79 E HA 0.542 4.893 4.350 0.002 0.000 0.266 79 E C 0.932 177.536 176.600 0.007 0.000 0.920 79 E CA -0.301 56.087 56.400 -0.021 0.000 0.788 79 E CB 2.027 31.720 29.700 -0.011 0.000 1.279 79 E HN 0.539 nan 8.360 nan 0.000 0.438 80 A N 1.571 124.390 122.820 -0.002 0.000 1.894 80 A HA -0.314 4.007 4.320 0.002 0.000 0.220 80 A C 1.727 179.326 177.584 0.026 0.000 1.237 80 A CA 2.366 54.402 52.037 -0.001 0.000 0.660 80 A CB -0.757 18.235 19.000 -0.014 0.000 0.835 80 A HN 0.750 nan 8.150 nan 0.000 0.461 81 E N -0.581 119.644 120.200 0.043 0.000 2.333 81 E HA -0.198 4.152 4.350 0.002 0.000 0.200 81 E C 0.889 177.558 176.600 0.115 0.000 1.010 81 E CA 0.964 57.404 56.400 0.066 0.000 0.841 81 E CB -0.203 29.544 29.700 0.078 0.000 0.757 81 E HN 0.595 nan 8.360 nan 0.000 0.508 82 D N 0.290 120.784 120.400 0.155 0.000 2.347 82 D HA -0.025 4.616 4.640 0.002 0.000 0.215 82 D C 0.791 177.242 176.300 0.251 0.000 0.976 82 D CA 0.153 54.323 54.000 0.283 0.000 0.884 82 D CB -0.062 40.888 40.800 0.250 0.000 0.915 82 D HN 0.167 nan 8.370 nan 0.000 0.526 83 L N 0.264 121.565 121.223 0.130 0.000 2.485 83 L HA 0.365 4.706 4.340 0.002 0.000 0.275 83 L C 0.736 177.633 176.870 0.046 0.000 1.207 83 L CA 0.705 55.604 54.840 0.098 0.000 0.855 83 L CB 0.349 42.430 42.059 0.037 0.000 1.114 83 L HN 0.227 nan 8.230 nan 0.000 0.485 84 G N 4.095 112.921 108.800 0.042 0.000 2.332 84 G HA2 0.095 4.056 3.960 0.002 0.000 0.265 84 G HA3 0.095 4.056 3.960 0.002 0.000 0.265 84 G C -1.525 173.340 174.900 -0.058 0.000 1.329 84 G CA -0.520 44.555 45.100 -0.041 0.000 0.949 84 G HN 0.667 nan 8.290 nan 0.000 0.476 85 I N 0.832 121.316 120.570 -0.145 0.000 2.354 85 I HA 0.466 4.637 4.170 0.002 0.000 0.292 85 I C -0.950 174.949 176.117 -0.362 0.000 0.989 85 I CA -0.686 60.487 61.300 -0.211 0.000 1.188 85 I CB 1.509 39.362 38.000 -0.245 0.000 1.342 85 I HN 0.395 nan 8.210 nan 0.000 0.457 86 Y N 5.801 125.971 120.300 -0.216 0.000 2.320 86 Y HA 0.516 5.067 4.550 0.001 0.000 0.334 86 Y C -0.520 175.293 175.900 -0.145 0.000 1.055 86 Y CA -0.329 57.752 58.100 -0.032 0.000 1.143 86 Y CB 1.011 39.516 38.460 0.075 0.000 1.193 86 Y HN 0.301 nan 8.280 nan 0.000 0.477 87 F N 2.241 122.444 119.950 0.423 0.000 2.507 87 F HA 0.484 5.012 4.527 0.001 0.000 0.325 87 F C -0.018 175.971 175.800 0.314 0.000 1.116 87 F CA -1.321 56.887 58.000 0.348 0.000 0.930 87 F CB 0.952 40.110 39.000 0.264 0.000 1.146 87 F HN 0.507 nan 8.300 nan 0.000 0.447 88 c N 2.829 121.512 118.600 0.139 0.000 2.534 88 c HA 0.855 5.426 4.570 0.002 0.000 0.385 88 c C -0.430 173.533 174.090 -0.211 0.000 1.264 88 c CA -0.921 55.090 56.329 -0.530 0.000 2.342 88 c CB 0.729 42.568 42.510 -1.120 0.000 2.564 88 c HN 0.828 nan 8.230 nan 0.000 0.603 89 L N 3.020 124.015 121.223 -0.380 0.000 2.482 89 L HA 0.491 4.832 4.340 0.002 0.000 0.269 89 L C -0.477 176.120 176.870 -0.454 0.000 0.967 89 L CA -0.182 54.382 54.840 -0.459 0.000 0.851 89 L CB 1.660 43.425 42.059 -0.491 0.000 1.242 89 L HN 0.972 nan 8.230 nan 0.000 0.404 90 Q N 2.602 122.147 119.800 -0.424 0.000 2.261 90 Q HA 0.626 4.967 4.340 0.002 0.000 0.252 90 Q C -0.190 175.593 176.000 -0.362 0.000 0.915 90 Q CA 0.381 55.977 55.803 -0.345 0.000 0.915 90 Q CB 1.507 30.096 28.738 -0.248 0.000 1.204 90 Q HN 0.611 nan 8.270 nan 0.000 0.421 91 S N 0.531 116.049 115.700 -0.304 0.000 2.843 91 S HA 0.170 4.641 4.470 0.002 0.000 0.249 91 S C 0.381 174.812 174.600 -0.281 0.000 1.047 91 S CA -0.248 57.719 58.200 -0.388 0.000 1.042 91 S CB 0.229 63.182 63.200 -0.411 0.000 0.936 91 S HN 0.621 nan 8.310 nan 0.000 0.531 92 T N 1.930 116.395 114.554 -0.147 0.000 2.809 92 T HA 0.095 4.446 4.350 0.002 0.000 0.260 92 T C 0.265 174.794 174.700 -0.286 0.000 1.039 92 T CA 0.992 63.025 62.100 -0.112 0.000 1.141 92 T CB -0.152 68.587 68.868 -0.215 0.000 0.869 92 T HN 0.553 nan 8.240 nan 0.000 0.437 93 H N -0.638 118.407 119.070 -0.042 0.000 2.622 93 H HA 0.410 4.967 4.556 0.002 0.000 0.363 93 H C -1.164 174.133 175.328 -0.052 0.000 1.151 93 H CA -1.022 55.060 56.048 0.056 0.000 1.184 93 H CB 1.041 30.829 29.762 0.042 0.000 1.643 93 H HN 0.095 nan 8.280 nan 0.000 0.531 94 F N 2.876 122.888 119.950 0.102 0.000 2.404 94 F HA 0.276 4.804 4.527 0.001 0.000 0.339 94 F C -1.364 174.459 175.800 0.038 0.000 1.105 94 F CA -1.872 56.151 58.000 0.038 0.000 1.087 94 F CB 0.431 39.441 39.000 0.018 0.000 1.143 94 F HN 0.335 nan 8.300 nan 0.000 0.491 95 P HA 0.227 nan 4.420 nan 0.000 0.274 95 P C -0.881 176.339 177.300 -0.133 0.000 1.237 95 P CA -0.505 62.626 63.100 0.051 0.000 0.793 95 P CB 0.866 32.595 31.700 0.049 0.000 0.977 96 L N 1.572 122.629 121.223 -0.276 0.000 2.453 96 L HA 0.270 4.611 4.340 0.002 0.000 0.272 96 L C 1.190 177.890 176.870 -0.283 0.000 1.182 96 L CA 1.145 55.761 54.840 -0.374 0.000 0.858 96 L CB -0.028 41.761 42.059 -0.451 0.000 1.120 96 L HN 0.607 nan 8.230 nan 0.000 0.474 97 T N -0.395 113.959 114.554 -0.334 0.000 2.906 97 T HA 0.728 5.079 4.350 0.002 0.000 0.295 97 T C -0.573 173.933 174.700 -0.324 0.000 1.061 97 T CA -0.715 61.264 62.100 -0.201 0.000 1.000 97 T CB 1.128 69.957 68.868 -0.066 0.000 1.103 97 T HN 0.075 nan 8.240 nan 0.000 0.486 98 F N 0.258 120.180 119.950 -0.046 0.000 2.538 98 F HA 0.709 5.237 4.527 0.001 0.000 0.325 98 F C 1.244 177.071 175.800 0.045 0.000 1.066 98 F CA -0.621 57.371 58.000 -0.013 0.000 0.946 98 F CB 1.740 40.733 39.000 -0.010 0.000 1.199 98 F HN 1.015 nan 8.300 nan 0.000 0.473 99 G N 0.134 109.106 108.800 0.286 0.000 2.651 99 G HA2 0.385 4.346 3.960 0.002 0.000 0.260 99 G HA3 0.385 4.346 3.960 0.002 0.000 0.260 99 G C 0.721 175.809 174.900 0.313 0.000 1.216 99 G CA -0.082 45.157 45.100 0.233 0.000 0.913 99 G HN 0.898 nan 8.290 nan 0.000 0.535 100 A N -0.803 122.141 122.820 0.206 0.000 2.067 100 A HA 0.474 4.795 4.320 0.002 0.000 0.219 100 A C 1.555 179.233 177.584 0.156 0.000 1.158 100 A CA 1.730 53.875 52.037 0.181 0.000 0.661 100 A CB -0.868 18.198 19.000 0.109 0.000 0.801 100 A HN 2.601 nan 8.150 nan 0.000 0.452 101 G N -2.809 106.005 108.800 0.023 0.000 2.697 101 G HA2 0.171 4.132 3.960 0.002 0.000 0.686 101 G HA3 0.171 4.132 3.960 0.002 0.000 0.686 101 G C -0.542 174.252 174.900 -0.177 0.000 1.179 101 G CA -0.370 44.471 45.100 -0.432 0.000 0.765 101 G HN 0.634 nan 8.290 nan 0.000 0.649 102 T N 2.384 116.851 114.554 -0.145 0.000 2.812 102 T HA 0.514 4.865 4.350 0.002 0.000 0.282 102 T C 0.213 174.920 174.700 0.012 0.000 0.990 102 T CA -0.615 61.480 62.100 -0.007 0.000 0.960 102 T CB 1.677 70.585 68.868 0.066 0.000 0.948 102 T HN 0.617 nan 8.240 nan 0.000 0.438 103 K N 3.311 123.721 120.400 0.016 0.000 2.285 103 K HA 0.343 4.664 4.320 0.002 0.000 0.286 103 K C -0.750 175.902 176.600 0.086 0.000 1.072 103 K CA -0.635 55.679 56.287 0.045 0.000 0.913 103 K CB 0.454 32.973 32.500 0.032 0.000 1.067 103 K HN 0.399 nan 8.250 nan 0.000 0.479 104 L N 4.900 126.209 121.223 0.144 0.000 2.255 104 L HA 0.247 4.588 4.340 0.002 0.000 0.289 104 L C -0.704 176.235 176.870 0.115 0.000 1.046 104 L CA 0.183 55.106 54.840 0.138 0.000 0.816 104 L CB 0.784 42.983 42.059 0.233 0.000 1.197 104 L HN 0.581 nan 8.230 nan 0.000 0.427 105 E N 4.381 124.640 120.200 0.099 0.000 2.212 105 E HA 0.521 4.872 4.350 0.002 0.000 0.270 105 E C -1.165 175.499 176.600 0.108 0.000 0.956 105 E CA -0.818 55.656 56.400 0.123 0.000 0.825 105 E CB 1.957 31.751 29.700 0.158 0.000 1.167 105 E HN 0.530 nan 8.360 nan 0.000 0.400 106 L N 1.898 123.193 121.223 0.120 0.000 2.322 106 L HA 0.412 4.752 4.340 0.002 0.000 0.279 106 L C -0.019 176.938 176.870 0.145 0.000 1.036 106 L CA -0.606 54.280 54.840 0.078 0.000 0.807 106 L CB 1.074 43.137 42.059 0.006 0.000 1.226 106 L HN 0.241 nan 8.230 nan 0.000 0.433 107 K N 3.084 123.529 120.400 0.075 0.000 2.253 107 K HA 0.442 4.763 4.320 0.002 0.000 0.277 107 K C -0.643 175.857 176.600 -0.167 0.000 1.053 107 K CA -0.610 55.723 56.287 0.076 0.000 0.892 107 K CB 1.171 33.724 32.500 0.089 0.000 1.102 107 K HN 0.524 nan 8.250 nan 0.000 0.469 108 R N 1.284 121.445 120.500 -0.564 0.000 3.018 108 R HA 0.643 4.984 4.340 0.002 0.000 0.243 108 R C -0.899 175.124 176.300 -0.462 0.000 1.315 108 R CA -0.977 54.824 56.100 -0.498 0.000 1.039 108 R CB 0.208 30.209 30.300 -0.499 0.000 1.315 108 R HN 0.389 nan 8.270 nan 0.000 0.492 109 A N 0.931 123.604 122.820 -0.245 0.000 2.511 109 A HA 0.139 4.460 4.320 0.002 0.000 0.242 109 A C -0.612 176.957 177.584 -0.026 0.000 1.069 109 A CA -0.080 51.902 52.037 -0.092 0.000 0.763 109 A CB -0.446 18.527 19.000 -0.045 0.000 1.001 109 A HN 0.657 nan 8.150 nan 0.000 0.498 110 D N 0.466 120.949 120.400 0.138 0.000 2.548 110 D HA 0.377 5.018 4.640 0.002 0.000 0.231 110 D C 0.202 176.613 176.300 0.184 0.000 1.142 110 D CA 1.994 56.147 54.000 0.254 0.000 0.866 110 D CB 0.505 41.423 40.800 0.197 0.000 1.190 110 D HN 0.826 nan 8.370 nan 0.000 0.469 111 A N 1.235 124.199 122.820 0.240 0.000 2.459 111 A HA 0.687 5.008 4.320 0.002 0.000 0.296 111 A C -0.545 177.172 177.584 0.221 0.000 1.039 111 A CA -0.594 51.558 52.037 0.192 0.000 0.698 111 A CB 1.425 20.527 19.000 0.170 0.000 1.261 111 A HN 0.567 nan 8.150 nan 0.000 0.405 112 A N 3.870 126.787 122.820 0.160 0.000 2.425 112 A HA 0.690 5.011 4.320 0.002 0.000 0.249 112 A C -2.098 175.593 177.584 0.180 0.000 1.084 112 A CA -1.139 50.984 52.037 0.143 0.000 0.781 112 A CB -0.410 18.645 19.000 0.091 0.000 1.019 112 A HN 0.611 nan 8.150 nan 0.000 0.490 113 P HA 0.171 nan 4.420 nan 0.000 0.272 113 P C -0.444 176.939 177.300 0.138 0.000 1.223 113 P CA 0.075 63.302 63.100 0.212 0.000 0.784 113 P CB 0.535 32.276 31.700 0.068 0.000 0.923 114 T N 1.813 116.462 114.554 0.157 0.000 2.733 114 T HA 0.294 4.645 4.350 0.002 0.000 0.294 114 T C 0.058 174.834 174.700 0.127 0.000 0.956 114 T CA -0.294 61.876 62.100 0.116 0.000 0.987 114 T CB 0.251 69.184 68.868 0.107 0.000 0.920 114 T HN 0.076 nan 8.240 nan 0.000 0.470 115 V N 4.009 123.973 119.914 0.083 0.000 2.394 115 V HA 0.512 4.633 4.120 0.002 0.000 0.282 115 V C 0.032 176.167 176.094 0.069 0.000 1.031 115 V CA -0.616 61.725 62.300 0.069 0.000 0.881 115 V CB 1.609 33.427 31.823 -0.008 0.000 0.982 115 V HN 0.931 nan 8.190 nan 0.000 0.451 116 S N 5.529 121.310 115.700 0.134 0.000 2.561 116 S HA 0.637 5.108 4.470 0.002 0.000 0.303 116 S C -0.515 174.065 174.600 -0.033 0.000 1.110 116 S CA -0.385 57.839 58.200 0.040 0.000 1.034 116 S CB 1.825 65.148 63.200 0.205 0.000 1.010 116 S HN 0.684 nan 8.310 nan 0.000 0.482 117 I N 2.735 123.182 120.570 -0.205 0.000 2.428 117 I HA 0.618 4.789 4.170 0.002 0.000 0.296 117 I C -1.724 174.172 176.117 -0.368 0.000 0.985 117 I CA -0.919 60.332 61.300 -0.081 0.000 1.260 117 I CB 0.639 38.709 38.000 0.117 0.000 1.389 117 I HN 0.547 nan 8.210 nan 0.000 0.484 118 F N 7.200 127.158 119.950 0.015 0.000 2.553 118 F HA 0.488 5.016 4.527 0.002 0.000 0.335 118 F C -2.225 173.470 175.800 -0.174 0.000 1.148 118 F CA -2.025 55.910 58.000 -0.110 0.000 0.963 118 F CB 1.125 40.057 39.000 -0.114 0.000 1.217 118 F HN 0.296 nan 8.300 nan 0.000 0.441 119 P HA 0.091 nan 4.420 nan 0.000 0.271 119 P C -2.478 174.683 177.300 -0.233 0.000 1.238 119 P CA -0.898 61.920 63.100 -0.470 0.000 0.794 119 P CB -0.171 30.997 31.700 -0.886 0.000 0.959 120 P HA 0.009 nan 4.420 nan 0.000 0.268 120 P C -0.117 177.070 177.300 -0.189 0.000 1.205 120 P CA 0.135 63.059 63.100 -0.293 0.000 0.771 120 P CB 0.119 31.518 31.700 -0.501 0.000 0.858 121 S N 1.036 116.662 115.700 -0.124 0.000 2.579 121 S HA 0.038 4.509 4.470 0.002 0.000 0.275 121 S C 1.479 176.037 174.600 -0.070 0.000 1.345 121 S CA 0.185 58.339 58.200 -0.076 0.000 1.031 121 S CB 0.015 63.182 63.200 -0.055 0.000 0.892 121 S HN 0.494 nan 8.310 nan 0.000 0.529 122 S N 1.538 117.213 115.700 -0.042 0.000 2.442 122 S HA -0.143 4.328 4.470 0.002 0.000 0.236 122 S C 1.297 175.882 174.600 -0.025 0.000 1.007 122 S CA 1.072 59.257 58.200 -0.026 0.000 0.965 122 S CB -0.663 62.531 63.200 -0.010 0.000 0.773 122 S HN 0.835 nan 8.310 nan 0.000 0.504 123 E N 1.524 121.707 120.200 -0.029 0.000 2.047 123 E HA -0.125 4.226 4.350 0.002 0.000 0.191 123 E C 2.256 178.835 176.600 -0.036 0.000 0.987 123 E CA 1.224 57.608 56.400 -0.027 0.000 0.799 123 E CB -0.314 29.370 29.700 -0.025 0.000 0.752 123 E HN 0.696 nan 8.360 nan 0.000 0.449 124 Q N 0.309 120.077 119.800 -0.053 0.000 2.124 124 Q HA -0.168 4.173 4.340 0.002 0.000 0.202 124 Q C 2.046 178.009 176.000 -0.061 0.000 0.977 124 Q CA 1.066 56.830 55.803 -0.065 0.000 0.850 124 Q CB -0.019 28.662 28.738 -0.095 0.000 0.901 124 Q HN 0.303 nan 8.270 nan 0.000 0.429 125 L N -0.427 120.760 121.223 -0.060 0.000 2.093 125 L HA -0.162 4.179 4.340 0.002 0.000 0.208 125 L C 2.455 179.319 176.870 -0.010 0.000 1.085 125 L CA 1.384 56.205 54.840 -0.032 0.000 0.755 125 L CB -0.603 41.450 42.059 -0.011 0.000 0.904 125 L HN 0.222 nan 8.230 nan 0.000 0.435 126 T N -1.027 113.520 114.554 -0.011 0.000 2.720 126 T HA -0.179 4.172 4.350 0.002 0.000 0.268 126 T C 2.127 176.822 174.700 -0.007 0.000 1.037 126 T CA 1.679 63.776 62.100 -0.005 0.000 1.144 126 T CB -0.149 68.716 68.868 -0.006 0.000 0.864 126 T HN 0.219 nan 8.240 nan 0.000 0.444 127 S N -0.250 115.441 115.700 -0.015 0.000 2.440 127 S HA 0.060 4.531 4.470 0.002 0.000 0.238 127 S C 1.903 176.495 174.600 -0.013 0.000 1.010 127 S CA 1.125 59.316 58.200 -0.016 0.000 0.972 127 S CB -0.465 62.721 63.200 -0.024 0.000 0.774 127 S HN 0.825 nan 8.310 nan 0.000 0.501 128 G N 0.028 108.822 108.800 -0.011 0.000 2.176 128 G HA2 -0.149 3.811 3.960 0.002 0.000 0.232 128 G HA3 -0.149 3.811 3.960 0.002 0.000 0.232 128 G C 0.243 175.138 174.900 -0.010 0.000 0.986 128 G CA -0.056 45.042 45.100 -0.003 0.000 0.643 128 G HN 0.853 nan 8.290 nan 0.000 0.522 129 G N -0.787 107.996 108.800 -0.029 0.000 2.531 129 G HA2 0.900 4.861 3.960 0.002 0.000 0.313 129 G HA3 0.900 4.861 3.960 0.002 0.000 0.313 129 G C -0.232 174.618 174.900 -0.083 0.000 1.238 129 G CA 0.035 45.108 45.100 -0.045 0.000 0.994 129 G HN 1.771 nan 8.290 nan 0.000 0.493 130 A N -0.348 122.402 122.820 -0.117 0.000 2.511 130 A HA 0.641 4.962 4.320 0.002 0.000 0.292 130 A C -0.612 176.835 177.584 -0.228 0.000 1.045 130 A CA -0.399 51.499 52.037 -0.232 0.000 0.870 130 A CB 0.944 19.777 19.000 -0.278 0.000 1.361 130 A HN 0.903 nan 8.150 nan 0.000 0.396 131 S N 0.816 116.366 115.700 -0.250 0.000 2.502 131 S HA 0.673 5.144 4.470 0.002 0.000 0.304 131 S C -0.371 174.097 174.600 -0.220 0.000 1.097 131 S CA -0.576 57.497 58.200 -0.211 0.000 1.045 131 S CB 1.735 64.843 63.200 -0.153 0.000 1.019 131 S HN 0.840 nan 8.310 nan 0.000 0.481 132 V N 3.366 123.151 119.914 -0.215 0.000 2.398 132 V HA 0.535 4.656 4.120 0.002 0.000 0.286 132 V C -0.259 175.826 176.094 -0.016 0.000 1.026 132 V CA -0.634 61.620 62.300 -0.078 0.000 0.868 132 V CB 1.469 33.306 31.823 0.023 0.000 0.982 132 V HN 0.666 nan 8.190 nan 0.000 0.443 133 V N 3.698 123.683 119.914 0.118 0.000 2.581 133 V HA 0.518 4.639 4.120 0.002 0.000 0.303 133 V C -0.302 175.870 176.094 0.131 0.000 1.041 133 V CA -0.434 61.884 62.300 0.029 0.000 0.907 133 V CB 1.890 33.558 31.823 -0.259 0.000 0.994 133 V HN 1.020 nan 8.190 nan 0.000 0.442 134 c N 5.556 124.175 118.600 0.032 0.000 2.482 134 c HA 0.760 5.331 4.570 0.002 0.000 0.317 134 c C -1.107 172.875 174.090 -0.180 0.000 1.197 134 c CA -0.671 55.630 56.329 -0.047 0.000 1.432 134 c CB 0.592 43.026 42.510 -0.128 0.000 2.062 134 c HN 0.684 nan 8.230 nan 0.000 0.471 135 F N 5.619 125.684 119.950 0.193 0.000 2.444 135 F HA 0.645 5.173 4.527 0.001 0.000 0.342 135 F C -0.149 175.702 175.800 0.086 0.000 1.121 135 F CA -0.984 57.093 58.000 0.129 0.000 0.997 135 F CB 1.316 40.416 39.000 0.167 0.000 1.130 135 F HN 0.210 nan 8.300 nan 0.000 0.454 136 L N 4.869 126.250 121.223 0.263 0.000 2.313 136 L HA 0.405 4.746 4.340 0.002 0.000 0.273 136 L C -0.478 176.624 176.870 0.387 0.000 1.028 136 L CA -0.388 54.571 54.840 0.198 0.000 0.871 136 L CB 0.206 42.256 42.059 -0.015 0.000 1.242 136 L HN 0.416 nan 8.230 nan 0.000 0.434 137 N N 2.149 121.041 118.700 0.320 0.000 2.405 137 N HA 0.330 5.071 4.740 0.002 0.000 0.299 137 N C -0.142 175.513 175.510 0.241 0.000 1.075 137 N CA -0.685 52.512 53.050 0.246 0.000 0.884 137 N CB 1.077 39.643 38.487 0.132 0.000 1.194 137 N HN 0.347 nan 8.380 nan 0.000 0.491 138 N N -0.125 118.635 118.700 0.100 0.000 2.714 138 N HA -0.213 4.527 4.740 0.002 0.000 0.253 138 N C -1.201 174.391 175.510 0.137 0.000 1.024 138 N CA 0.683 53.757 53.050 0.040 0.000 0.726 138 N CB -1.503 37.009 38.487 0.043 0.000 0.908 138 N HN 0.486 nan 8.380 nan 0.000 0.542 139 F N -1.899 118.144 119.950 0.155 0.000 2.572 139 F HA 0.869 5.397 4.527 0.001 0.000 0.342 139 F C -0.203 175.771 175.800 0.289 0.000 1.064 139 F CA -1.434 56.669 58.000 0.173 0.000 1.008 139 F CB 1.208 40.283 39.000 0.125 0.000 1.303 139 F HN 0.015 nan 8.300 nan 0.000 0.492 140 Y N 1.132 121.650 120.300 0.364 0.000 2.521 140 Y HA 0.476 5.027 4.550 0.002 0.000 0.328 140 Y C -3.003 172.984 175.900 0.145 0.000 1.151 140 Y CA -2.189 56.059 58.100 0.248 0.000 1.054 140 Y CB 2.055 40.601 38.460 0.143 0.000 1.338 140 Y HN 0.548 nan 8.280 nan 0.000 0.453 141 P HA 0.216 nan 4.420 nan 0.000 0.289 141 P C 0.274 177.344 177.300 -0.383 0.000 1.299 141 P CA -0.109 62.361 63.100 -1.050 0.000 0.766 141 P CB 1.105 32.311 31.700 -0.822 0.000 1.226 142 R N -0.377 119.741 120.500 -0.636 0.000 2.103 142 R HA -0.137 4.204 4.340 0.002 0.000 0.242 142 R C -0.018 176.273 176.300 -0.015 0.000 1.142 142 R CA 1.314 57.081 56.100 -0.555 0.000 0.960 142 R CB -0.827 28.772 30.300 -1.168 0.000 0.858 142 R HN 0.483 nan 8.270 nan 0.000 0.439 143 D N 0.349 120.655 120.400 -0.156 0.000 2.570 143 D HA 0.066 4.707 4.640 0.002 0.000 0.243 143 D C -0.459 175.901 176.300 0.100 0.000 1.171 143 D CA 1.072 55.070 54.000 -0.004 0.000 0.879 143 D CB 0.268 41.104 40.800 0.060 0.000 1.143 143 D HN 0.191 nan 8.370 nan 0.000 0.511 144 I N 2.307 122.995 120.570 0.197 0.000 2.842 144 I HA 0.224 4.395 4.170 0.002 0.000 0.296 144 I C -1.401 174.792 176.117 0.127 0.000 1.538 144 I CA -0.727 60.614 61.300 0.069 0.000 0.994 144 I CB 1.636 39.406 38.000 -0.384 0.000 1.372 144 I HN 0.233 nan 8.210 nan 0.000 0.478 145 N N 3.873 122.592 118.700 0.031 0.000 2.269 145 N HA 0.701 5.442 4.740 0.002 0.000 0.304 145 N C -1.643 173.837 175.510 -0.050 0.000 1.072 145 N CA -0.637 52.432 53.050 0.033 0.000 0.802 145 N CB 2.550 41.056 38.487 0.032 0.000 1.348 145 N HN 0.148 nan 8.380 nan 0.000 0.484 146 V N 1.039 120.929 119.914 -0.039 0.000 2.459 146 V HA 0.421 4.542 4.120 0.002 0.000 0.295 146 V C -0.120 175.933 176.094 -0.068 0.000 1.029 146 V CA -0.767 61.462 62.300 -0.117 0.000 0.874 146 V CB 1.355 33.092 31.823 -0.143 0.000 0.985 146 V HN 0.552 nan 8.190 nan 0.000 0.438 147 K N 3.125 123.444 120.400 -0.136 0.000 2.182 147 K HA 0.483 4.804 4.320 0.002 0.000 0.262 147 K C -1.545 174.954 176.600 -0.168 0.000 0.957 147 K CA -0.411 55.837 56.287 -0.064 0.000 0.842 147 K CB 1.919 34.386 32.500 -0.055 0.000 1.099 147 K HN 0.640 nan 8.250 nan 0.000 0.438 148 W N 2.274 123.562 121.300 -0.021 0.000 2.573 148 W HA 0.369 5.030 4.660 0.002 0.000 0.326 148 W C -0.149 176.341 176.519 -0.048 0.000 1.049 148 W CA -0.590 56.742 57.345 -0.021 0.000 1.220 148 W CB 1.407 30.866 29.460 -0.001 0.000 1.373 148 W HN 0.183 nan 8.180 nan 0.000 0.507 149 K N 4.093 124.594 120.400 0.168 0.000 2.426 149 K HA 0.573 4.894 4.320 0.002 0.000 0.254 149 K C -1.029 175.529 176.600 -0.070 0.000 0.936 149 K CA -0.789 55.511 56.287 0.022 0.000 0.801 149 K CB 2.036 34.514 32.500 -0.036 0.000 1.139 149 K HN 0.353 nan 8.250 nan 0.000 0.424 150 I N 2.628 123.089 120.570 -0.183 0.000 2.362 150 I HA 0.110 4.281 4.170 0.002 0.000 0.289 150 I C -0.414 175.485 176.117 -0.363 0.000 0.994 150 I CA -0.548 60.493 61.300 -0.431 0.000 1.158 150 I CB 1.507 39.187 38.000 -0.535 0.000 1.315 150 I HN 0.624 nan 8.210 nan 0.000 0.451 151 D N 5.515 125.702 120.400 -0.356 0.000 2.702 151 D HA -0.210 4.430 4.640 0.002 0.000 0.233 151 D C 1.199 177.420 176.300 -0.131 0.000 1.164 151 D CA 1.768 55.654 54.000 -0.191 0.000 0.638 151 D CB -0.933 39.819 40.800 -0.081 0.000 1.041 151 D HN 1.133 nan 8.370 nan 0.000 0.422 152 G N -1.264 107.457 108.800 -0.133 0.000 2.184 152 G HA2 -0.285 3.676 3.960 0.002 0.000 0.264 152 G HA3 -0.285 3.676 3.960 0.002 0.000 0.264 152 G C 0.316 175.172 174.900 -0.073 0.000 0.975 152 G CA 0.663 45.710 45.100 -0.088 0.000 0.642 152 G HN 1.141 nan 8.290 nan 0.000 0.536 153 S N -0.451 115.194 115.700 -0.091 0.000 2.475 153 S HA 0.668 5.139 4.470 0.002 0.000 0.298 153 S C -0.161 174.406 174.600 -0.056 0.000 1.119 153 S CA -0.441 57.718 58.200 -0.069 0.000 1.085 153 S CB 2.679 65.838 63.200 -0.069 0.000 1.028 153 S HN 0.493 nan 8.310 nan 0.000 0.489 154 E N 0.806 120.990 120.200 -0.027 0.000 2.392 154 E HA 0.199 4.550 4.350 0.002 0.000 0.264 154 E C -0.356 176.248 176.600 0.006 0.000 1.024 154 E CA -0.327 56.074 56.400 0.003 0.000 0.903 154 E CB 0.499 30.203 29.700 0.008 0.000 0.963 154 E HN 0.506 nan 8.360 nan 0.000 0.432 155 R N 2.810 123.338 120.500 0.046 0.000 2.483 155 R HA 0.159 4.500 4.340 0.002 0.000 0.303 155 R C -0.497 175.837 176.300 0.056 0.000 0.987 155 R CA -0.103 56.014 56.100 0.027 0.000 0.881 155 R CB 1.038 31.342 30.300 0.007 0.000 1.177 155 R HN 0.612 nan 8.270 nan 0.000 0.451 156 Q N 1.425 121.243 119.800 0.029 0.000 2.423 156 Q HA 0.329 4.670 4.340 0.002 0.000 0.231 156 Q C -0.270 175.737 176.000 0.012 0.000 0.894 156 Q CA 0.087 55.914 55.803 0.040 0.000 0.938 156 Q CB 0.461 29.222 28.738 0.039 0.000 1.079 156 Q HN 0.533 nan 8.270 nan 0.000 0.552 157 N N 0.962 119.658 118.700 -0.007 0.000 2.454 157 N HA 0.148 4.889 4.740 0.002 0.000 0.260 157 N C 0.463 175.944 175.510 -0.048 0.000 1.218 157 N CA 1.332 54.370 53.050 -0.019 0.000 0.904 157 N CB 0.777 39.255 38.487 -0.016 0.000 1.065 157 N HN 0.427 nan 8.380 nan 0.000 0.462 158 G N 0.271 109.045 108.800 -0.043 0.000 2.225 158 G HA2 -0.218 3.743 3.960 0.002 0.000 0.264 158 G HA3 -0.218 3.743 3.960 0.002 0.000 0.264 158 G C -0.402 174.431 174.900 -0.112 0.000 1.060 158 G CA -0.010 45.049 45.100 -0.067 0.000 0.833 158 G HN 0.450 nan 8.290 nan 0.000 0.498 159 V N 0.533 120.399 119.914 -0.079 0.000 2.459 159 V HA 0.779 4.900 4.120 0.002 0.000 0.295 159 V C 0.451 176.543 176.094 -0.004 0.000 1.029 159 V CA -0.659 61.593 62.300 -0.081 0.000 0.874 159 V CB 1.815 33.635 31.823 -0.004 0.000 0.985 159 V HN 0.348 nan 8.190 nan 0.000 0.438 160 L N 4.944 126.169 121.223 0.003 0.000 2.401 160 L HA 0.658 4.999 4.340 0.002 0.000 0.266 160 L C -0.676 176.227 176.870 0.055 0.000 0.991 160 L CA -0.579 54.285 54.840 0.040 0.000 0.818 160 L CB 2.384 44.458 42.059 0.026 0.000 1.321 160 L HN 0.531 nan 8.230 nan 0.000 0.413 161 N N 1.158 119.900 118.700 0.069 0.000 2.296 161 N HA 0.421 5.162 4.740 0.002 0.000 0.294 161 N C -1.332 174.202 175.510 0.040 0.000 1.033 161 N CA -0.425 52.620 53.050 -0.009 0.000 0.839 161 N CB 2.392 40.837 38.487 -0.071 0.000 1.395 161 N HN 0.424 nan 8.380 nan 0.000 0.479 162 S N 1.704 117.386 115.700 -0.031 0.000 2.561 162 S HA 0.511 4.982 4.470 0.002 0.000 0.303 162 S C -1.188 173.445 174.600 0.055 0.000 1.110 162 S CA -0.720 57.544 58.200 0.107 0.000 1.034 162 S CB 0.735 64.001 63.200 0.110 0.000 1.010 162 S HN 0.387 nan 8.310 nan 0.000 0.482 163 W N 3.797 125.178 121.300 0.134 0.000 2.417 163 W HA 0.295 4.956 4.660 0.001 0.000 0.317 163 W C 0.808 177.404 176.519 0.127 0.000 1.121 163 W CA -0.638 56.801 57.345 0.156 0.000 1.208 163 W CB 1.719 31.264 29.460 0.142 0.000 1.253 163 W HN 0.756 nan 8.180 nan 0.000 0.533 164 T N -0.506 114.230 114.554 0.302 0.000 2.788 164 T HA 0.127 4.478 4.350 0.002 0.000 0.287 164 T C 0.091 174.936 174.700 0.241 0.000 1.007 164 T CA -0.666 61.552 62.100 0.196 0.000 1.005 164 T CB 1.175 70.097 68.868 0.091 0.000 1.012 164 T HN 0.163 nan 8.240 nan 0.000 0.530 165 D N 0.366 120.849 120.400 0.138 0.000 2.371 165 D HA 0.151 4.792 4.640 0.002 0.000 0.242 165 D C 0.381 176.668 176.300 -0.021 0.000 1.218 165 D CA -0.292 53.775 54.000 0.112 0.000 0.945 165 D CB 0.322 41.156 40.800 0.057 0.000 1.137 165 D HN 0.673 nan 8.370 nan 0.000 0.464 166 Q N 0.536 120.244 119.800 -0.154 0.000 2.361 166 Q HA -0.033 4.308 4.340 0.002 0.000 0.276 166 Q C -0.394 175.437 176.000 -0.281 0.000 1.022 166 Q CA 0.119 55.605 55.803 -0.529 0.000 0.898 166 Q CB 0.608 29.047 28.738 -0.498 0.000 1.246 166 Q HN 0.301 nan 8.270 nan 0.000 0.410 167 D N 1.822 122.040 120.400 -0.302 0.000 2.312 167 D HA 0.032 4.673 4.640 0.002 0.000 0.252 167 D C 0.188 176.410 176.300 -0.131 0.000 1.150 167 D CA 0.066 53.963 54.000 -0.172 0.000 0.870 167 D CB 1.246 41.952 40.800 -0.157 0.000 1.153 167 D HN 0.620 nan 8.370 nan 0.000 0.457 168 S N 3.866 119.515 115.700 -0.085 0.000 2.359 168 S HA -0.219 4.252 4.470 0.002 0.000 0.223 168 S C 1.693 176.259 174.600 -0.057 0.000 1.039 168 S CA 1.281 59.447 58.200 -0.058 0.000 1.042 168 S CB 0.042 63.220 63.200 -0.036 0.000 0.915 168 S HN 0.572 nan 8.310 nan 0.000 0.439 169 K N 1.178 121.545 120.400 -0.056 0.000 2.009 169 K HA -0.150 4.171 4.320 0.002 0.000 0.210 169 K C 1.285 177.851 176.600 -0.056 0.000 1.049 169 K CA 1.652 57.911 56.287 -0.048 0.000 0.929 169 K CB -0.206 32.269 32.500 -0.042 0.000 0.714 169 K HN 0.533 nan 8.250 nan 0.000 0.440 170 D N -2.140 118.216 120.400 -0.073 0.000 2.527 170 D HA 0.100 4.741 4.640 0.002 0.000 0.224 170 D C -0.329 175.906 176.300 -0.108 0.000 1.217 170 D CA -0.074 53.879 54.000 -0.078 0.000 0.819 170 D CB 0.597 41.360 40.800 -0.060 0.000 1.061 170 D HN -0.032 nan 8.370 nan 0.000 0.515 171 S N -0.896 114.726 115.700 -0.131 0.000 3.382 171 S HA -0.187 4.284 4.470 0.002 0.000 0.293 171 S C 0.664 175.156 174.600 -0.180 0.000 1.262 171 S CA 1.110 59.211 58.200 -0.165 0.000 0.969 171 S CB -2.762 60.343 63.200 -0.158 0.000 1.136 171 S HN 0.855 nan 8.310 nan 0.000 0.635 172 T N -1.176 113.271 114.554 -0.179 0.000 2.862 172 T HA 0.720 5.071 4.350 0.002 0.000 0.276 172 T C -0.265 174.196 174.700 -0.399 0.000 0.974 172 T CA -0.533 61.485 62.100 -0.135 0.000 0.966 172 T CB 0.851 69.671 68.868 -0.080 0.000 1.072 172 T HN 0.186 nan 8.240 nan 0.000 0.538 173 Y N -0.733 119.357 120.300 -0.349 0.000 2.509 173 Y HA 0.648 5.199 4.550 0.002 0.000 0.341 173 Y C 0.475 175.911 175.900 -0.773 0.000 1.038 173 Y CA -0.842 56.975 58.100 -0.472 0.000 1.089 173 Y CB 2.581 40.774 38.460 -0.446 0.000 1.241 173 Y HN 0.757 nan 8.280 nan 0.000 0.468 174 S N 2.898 118.487 115.700 -0.184 0.000 2.570 174 S HA 0.694 5.165 4.470 0.002 0.000 0.286 174 S C -1.293 173.402 174.600 0.158 0.000 1.099 174 S CA -0.864 57.333 58.200 -0.005 0.000 0.913 174 S CB 1.824 65.032 63.200 0.015 0.000 1.085 174 S HN 0.614 nan 8.310 nan 0.000 0.480 175 M N 2.235 121.979 119.600 0.239 0.000 2.433 175 M HA 0.490 4.971 4.480 0.002 0.000 0.290 175 M C -1.604 174.721 176.300 0.041 0.000 1.173 175 M CA -0.376 54.880 55.300 -0.074 0.000 0.905 175 M CB 2.185 34.523 32.600 -0.435 0.000 1.692 175 M HN 0.670 nan 8.290 nan 0.000 0.462 176 S N 2.054 117.756 115.700 0.005 0.000 2.519 176 S HA 0.584 5.055 4.470 0.002 0.000 0.309 176 S C -1.232 173.383 174.600 0.024 0.000 1.100 176 S CA -0.353 57.939 58.200 0.153 0.000 1.059 176 S CB 1.498 64.873 63.200 0.292 0.000 1.008 176 S HN 0.684 nan 8.310 nan 0.000 0.478 177 S N 3.561 119.299 115.700 0.063 0.000 2.498 177 S HA 0.639 5.110 4.470 0.002 0.000 0.317 177 S C -0.760 173.992 174.600 0.253 0.000 1.090 177 S CA -0.412 57.895 58.200 0.178 0.000 1.089 177 S CB 0.761 64.145 63.200 0.308 0.000 0.997 177 S HN 0.769 nan 8.310 nan 0.000 0.470 178 T N 5.329 119.940 114.554 0.094 0.000 2.779 178 T HA 0.460 4.811 4.350 0.002 0.000 0.280 178 T C -0.846 173.710 174.700 -0.239 0.000 0.987 178 T CA -0.449 61.623 62.100 -0.046 0.000 0.966 178 T CB 1.086 69.921 68.868 -0.055 0.000 0.933 178 T HN 0.499 nan 8.240 nan 0.000 0.442 179 L N 3.988 124.895 121.223 -0.526 0.000 2.280 179 L HA 0.530 4.871 4.340 0.002 0.000 0.287 179 L C -0.251 176.396 176.870 -0.372 0.000 1.023 179 L CA 0.047 54.479 54.840 -0.680 0.000 0.819 179 L CB 0.990 42.242 42.059 -1.345 0.000 1.212 179 L HN 0.593 nan 8.230 nan 0.000 0.420 180 T N 6.537 120.946 114.554 -0.241 0.000 2.767 180 T HA 0.662 5.013 4.350 0.002 0.000 0.284 180 T C -0.093 174.544 174.700 -0.104 0.000 0.973 180 T CA -0.281 61.729 62.100 -0.150 0.000 0.996 180 T CB 0.709 69.515 68.868 -0.104 0.000 0.927 180 T HN 0.458 nan 8.240 nan 0.000 0.456 181 L N 1.783 122.962 121.223 -0.074 0.000 2.250 181 L HA 0.690 5.031 4.340 0.002 0.000 0.252 181 L C 0.682 177.556 176.870 0.006 0.000 1.054 181 L CA -1.385 53.451 54.840 -0.007 0.000 0.856 181 L CB 1.903 44.000 42.059 0.064 0.000 1.443 181 L HN 0.603 nan 8.230 nan 0.000 0.427 182 T N -3.524 111.059 114.554 0.048 0.000 2.918 182 T HA 0.234 4.585 4.350 0.002 0.000 0.283 182 T C 0.679 175.432 174.700 0.088 0.000 1.001 182 T CA -0.712 61.417 62.100 0.048 0.000 1.041 182 T CB 2.009 70.906 68.868 0.049 0.000 1.028 182 T HN 0.657 nan 8.240 nan 0.000 0.511 183 K N 0.504 120.946 120.400 0.070 0.000 2.020 183 K HA -0.210 4.111 4.320 0.002 0.000 0.212 183 K C 1.497 178.187 176.600 0.151 0.000 1.050 183 K CA 2.057 58.410 56.287 0.111 0.000 0.929 183 K CB -0.344 32.197 32.500 0.068 0.000 0.714 183 K HN 0.632 nan 8.250 nan 0.000 0.443 184 D N 0.366 120.824 120.400 0.097 0.000 2.133 184 D HA -0.209 4.431 4.640 0.002 0.000 0.195 184 D C 1.814 178.172 176.300 0.095 0.000 0.997 184 D CA 1.276 55.322 54.000 0.077 0.000 0.840 184 D CB -0.097 40.732 40.800 0.049 0.000 0.947 184 D HN 0.472 nan 8.370 nan 0.000 0.452 185 E N -0.713 119.568 120.200 0.135 0.000 2.072 185 E HA -0.195 4.156 4.350 0.002 0.000 0.190 185 E C 2.148 178.931 176.600 0.305 0.000 0.982 185 E CA 0.403 56.917 56.400 0.191 0.000 0.803 185 E CB -0.160 29.652 29.700 0.188 0.000 0.755 185 E HN 0.303 nan 8.360 nan 0.000 0.453 186 Y N 1.782 122.187 120.300 0.175 0.000 2.165 186 Y HA -0.185 4.366 4.550 0.001 0.000 0.286 186 Y C 1.938 177.971 175.900 0.221 0.000 1.155 186 Y CA 1.864 60.096 58.100 0.220 0.000 1.164 186 Y CB 0.058 38.561 38.460 0.072 0.000 0.978 186 Y HN 0.036 nan 8.280 nan 0.000 0.513 187 E N 0.243 120.494 120.200 0.085 0.000 2.274 187 E HA -0.130 4.221 4.350 0.002 0.000 0.194 187 E C 2.161 178.720 176.600 -0.068 0.000 0.996 187 E CA 0.684 57.063 56.400 -0.035 0.000 0.840 187 E CB -0.256 29.472 29.700 0.047 0.000 0.772 187 E HN 0.549 nan 8.360 nan 0.000 0.491 188 R N -0.178 120.278 120.500 -0.073 0.000 2.189 188 R HA -0.016 4.325 4.340 0.002 0.000 0.218 188 R C 0.759 176.793 176.300 -0.444 0.000 1.074 188 R CA 0.705 56.651 56.100 -0.257 0.000 0.991 188 R CB 0.230 30.332 30.300 -0.330 0.000 0.883 188 R HN 0.238 nan 8.270 nan 0.000 0.457 189 H N -2.466 116.579 119.070 -0.042 0.000 2.812 189 H HA 0.180 4.737 4.556 0.001 0.000 0.355 189 H C 0.020 175.295 175.328 -0.088 0.000 1.207 189 H CA -0.614 55.373 56.048 -0.100 0.000 1.217 189 H CB 1.841 31.496 29.762 -0.179 0.000 1.874 189 H HN -0.117 nan 8.280 nan 0.000 0.581 190 N N -0.822 117.856 118.700 -0.036 0.000 2.428 190 N HA -0.066 4.675 4.740 0.002 0.000 0.249 190 N C -0.318 175.148 175.510 -0.074 0.000 1.092 190 N CA 0.124 53.174 53.050 0.000 0.000 0.833 190 N CB 0.789 39.267 38.487 -0.015 0.000 1.575 190 N HN 0.325 nan 8.380 nan 0.000 0.476 191 S N 0.005 115.528 115.700 -0.296 0.000 2.452 191 S HA 0.402 4.873 4.470 0.002 0.000 0.284 191 S C -1.534 172.695 174.600 -0.617 0.000 1.171 191 S CA -0.408 57.602 58.200 -0.317 0.000 1.064 191 S CB -0.128 62.947 63.200 -0.208 0.000 0.967 191 S HN 0.213 nan 8.310 nan 0.000 0.484 192 Y N 2.556 122.570 120.300 -0.475 0.000 2.350 192 Y HA 0.477 5.028 4.550 0.001 0.000 0.338 192 Y C 0.460 176.190 175.900 -0.283 0.000 0.961 192 Y CA -0.652 57.192 58.100 -0.427 0.000 1.100 192 Y CB 2.474 40.463 38.460 -0.785 0.000 1.179 192 Y HN 0.506 nan 8.280 nan 0.000 0.454 193 T N 2.640 117.213 114.554 0.033 0.000 2.921 193 T HA 0.354 4.705 4.350 0.002 0.000 0.297 193 T C -1.518 173.101 174.700 -0.134 0.000 1.013 193 T CA -0.559 61.515 62.100 -0.042 0.000 0.990 193 T CB 1.124 69.948 68.868 -0.074 0.000 1.023 193 T HN 0.732 nan 8.240 nan 0.000 0.447 194 c N 4.085 122.510 118.600 -0.292 0.000 2.340 194 c HA 0.672 5.243 4.570 0.002 0.000 0.323 194 c C -0.561 173.305 174.090 -0.373 0.000 1.260 194 c CA -0.377 55.580 56.329 -0.621 0.000 1.464 194 c CB -0.218 41.836 42.510 -0.760 0.000 2.156 194 c HN 0.945 nan 8.230 nan 0.000 0.476 195 E N 3.335 123.319 120.200 -0.359 0.000 2.222 195 E HA 0.647 4.998 4.350 0.002 0.000 0.267 195 E C -0.865 175.609 176.600 -0.209 0.000 0.884 195 E CA -0.424 55.846 56.400 -0.216 0.000 0.764 195 E CB 2.077 31.687 29.700 -0.149 0.000 1.169 195 E HN 0.817 nan 8.360 nan 0.000 0.413 196 A N 2.115 124.840 122.820 -0.158 0.000 2.291 196 A HA 0.586 4.907 4.320 0.002 0.000 0.311 196 A C -0.369 177.154 177.584 -0.100 0.000 1.224 196 A CA -0.615 51.330 52.037 -0.154 0.000 0.821 196 A CB 0.840 19.737 19.000 -0.172 0.000 1.172 196 A HN 0.549 nan 8.150 nan 0.000 0.494 197 T N -1.134 113.373 114.554 -0.078 0.000 2.893 197 T HA 0.479 4.830 4.350 0.002 0.000 0.293 197 T C 0.366 175.080 174.700 0.024 0.000 1.027 197 T CA -0.414 61.670 62.100 -0.028 0.000 0.988 197 T CB 1.436 70.285 68.868 -0.031 0.000 1.043 197 T HN 0.722 nan 8.240 nan 0.000 0.461 198 H N 2.259 121.296 119.070 -0.056 0.000 2.439 198 H HA 0.312 4.868 4.556 0.001 0.000 0.299 198 H C 0.335 175.651 175.328 -0.020 0.000 1.033 198 H CA 0.162 56.187 56.048 -0.038 0.000 1.348 198 H CB 0.449 30.201 29.762 -0.017 0.000 1.449 198 H HN 0.733 nan 8.280 nan 0.000 0.544 199 K N -0.510 119.799 120.400 -0.152 0.000 2.527 199 K HA 0.243 4.564 4.320 0.002 0.000 0.260 199 K C 0.511 177.060 176.600 -0.085 0.000 0.937 199 K CA -0.144 56.029 56.287 -0.190 0.000 0.826 199 K CB 1.738 34.068 32.500 -0.282 0.000 1.359 199 K HN -0.145 nan 8.250 nan 0.000 0.434 200 T N 0.251 114.761 114.554 -0.073 0.000 2.635 200 T HA -0.321 4.030 4.350 0.002 0.000 0.265 200 T C 1.724 176.404 174.700 -0.033 0.000 1.058 200 T CA 2.565 64.638 62.100 -0.046 0.000 1.162 200 T CB -0.728 68.115 68.868 -0.041 0.000 0.859 200 T HN 0.787 nan 8.240 nan 0.000 0.449 201 S N 0.342 116.022 115.700 -0.033 0.000 2.650 201 S HA 0.143 4.614 4.470 0.002 0.000 0.219 201 S C 0.503 175.100 174.600 -0.005 0.000 0.960 201 S CA -0.303 57.887 58.200 -0.018 0.000 0.925 201 S CB -0.283 62.908 63.200 -0.015 0.000 0.775 201 S HN 0.394 nan 8.310 nan 0.000 0.525 202 T N 2.726 117.278 114.554 -0.004 0.000 2.786 202 T HA 0.407 4.758 4.350 0.002 0.000 0.283 202 T C -0.256 174.447 174.700 0.006 0.000 0.992 202 T CA -0.408 61.700 62.100 0.014 0.000 0.954 202 T CB 1.509 70.402 68.868 0.042 0.000 0.934 202 T HN 0.245 nan 8.240 nan 0.000 0.440 203 S N 5.409 121.113 115.700 0.006 0.000 2.593 203 S HA 0.085 4.556 4.470 0.002 0.000 0.300 203 S C -1.951 172.646 174.600 -0.005 0.000 1.267 203 S CA -0.708 57.491 58.200 -0.002 0.000 1.065 203 S CB -0.137 63.063 63.200 0.000 0.000 0.807 203 S HN 0.487 nan 8.310 nan 0.000 0.499 204 P HA 0.223 nan 4.420 nan 0.000 0.269 204 P C -0.673 176.608 177.300 -0.031 0.000 1.215 204 P CA -0.316 62.765 63.100 -0.032 0.000 0.780 204 P CB 0.331 32.004 31.700 -0.044 0.000 0.898 205 I N 2.118 122.663 120.570 -0.041 0.000 2.321 205 I HA 0.185 4.356 4.170 0.002 0.000 0.291 205 I C -0.295 175.785 176.117 -0.062 0.000 0.998 205 I CA -0.148 61.129 61.300 -0.038 0.000 1.227 205 I CB 1.152 39.138 38.000 -0.023 0.000 1.368 205 I HN -0.003 nan 8.210 nan 0.000 0.466 206 V N 6.770 126.652 119.914 -0.054 0.000 2.495 206 V HA 0.609 4.730 4.120 0.002 0.000 0.298 206 V C -0.081 175.977 176.094 -0.059 0.000 1.031 206 V CA -0.838 61.420 62.300 -0.070 0.000 0.871 206 V CB 1.763 33.552 31.823 -0.057 0.000 0.988 206 V HN 0.486 nan 8.190 nan 0.000 0.432 207 K N 2.305 122.660 120.400 -0.076 0.000 2.468 207 K HA 0.765 5.086 4.320 0.002 0.000 0.252 207 K C -1.014 175.576 176.600 -0.018 0.000 0.932 207 K CA -0.431 55.830 56.287 -0.042 0.000 0.794 207 K CB 2.426 34.898 32.500 -0.047 0.000 1.241 207 K HN 0.702 nan 8.250 nan 0.000 0.428 208 S N 1.332 117.053 115.700 0.035 0.000 2.627 208 S HA 0.823 5.294 4.470 0.002 0.000 0.283 208 S C -1.280 173.444 174.600 0.206 0.000 1.127 208 S CA -0.765 57.470 58.200 0.058 0.000 0.863 208 S CB 1.224 64.424 63.200 -0.001 0.000 1.121 208 S HN 0.506 nan 8.310 nan 0.000 0.479 209 F N -0.528 119.478 119.950 0.095 0.000 2.711 209 F HA 0.683 5.211 4.527 0.001 0.000 0.313 209 F C -1.435 174.453 175.800 0.146 0.000 1.141 209 F CA -1.020 57.037 58.000 0.095 0.000 0.941 209 F CB 1.069 40.117 39.000 0.080 0.000 1.349 209 F HN 0.323 nan 8.300 nan 0.000 0.464 210 N N 1.767 120.641 118.700 0.290 0.000 2.407 210 N HA 0.277 5.018 4.740 0.002 0.000 0.277 210 N C 0.451 176.182 175.510 0.368 0.000 0.995 210 N CA -0.664 52.506 53.050 0.201 0.000 0.903 210 N CB 2.443 40.995 38.487 0.108 0.000 1.218 210 N HN 0.845 nan 8.380 nan 0.000 0.487 211 R N 1.997 122.721 120.500 0.374 0.000 2.139 211 R HA -0.148 4.193 4.340 0.002 0.000 0.243 211 R C 1.263 177.669 176.300 0.177 0.000 1.145 211 R CA 1.342 57.636 56.100 0.323 0.000 0.976 211 R CB 0.138 30.506 30.300 0.113 0.000 0.866 211 R HN 0.479 nan 8.270 nan 0.000 0.449 212 N N 0.756 119.532 118.700 0.126 0.000 2.216 212 N HA -0.115 4.626 4.740 0.002 0.000 0.183 212 N C -0.193 175.361 175.510 0.072 0.000 1.017 212 N CA 1.180 54.274 53.050 0.074 0.000 0.861 212 N CB 0.245 38.761 38.487 0.049 0.000 0.986 212 N HN 0.492 nan 8.380 nan 0.000 0.428 213 E N -0.950 119.303 120.200 0.088 0.000 2.281 213 E HA 0.427 4.778 4.350 0.002 0.000 0.262 213 E C -0.827 175.819 176.600 0.076 0.000 0.933 213 E CA -1.000 55.441 56.400 0.069 0.000 0.809 213 E CB 1.845 31.579 29.700 0.056 0.000 1.242 213 E HN -0.032 nan 8.360 nan 0.000 0.418 214 C N 0.000 119.332 119.300 0.053 0.000 2.653 214 C HA 0.000 4.461 4.460 0.002 0.000 0.325 214 C CA 0.000 59.044 59.018 0.043 0.000 1.963 214 C CB 0.000 27.758 27.740 0.029 0.000 2.134 214 C HN 0.000 nan 8.230 nan 0.000 0.568