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 2p5i_1_A DATA FIRST_RESID 14 DATA SEQUENCE PWRFLDHTSF GPTFQALQSF AYDDTLCTSI GKSQSPPTLR AWVHHNTVVL DATA SEQUENCE GIQDSRLPQI KAGIEALKGF QHDVIVRNSG GLAVVLDSGI LNLSLVLKEE DATA SEQUENCE KGFSIDDGYE LXYELICSXF QXXXEQIEAR EIVGSYCPGS YDLSIDGKKF DATA SEQUENCE AGISQRRIRG GVAVQIYLCV SGSGAERAKX IRTFYDKAVA GQPTKFVYPR DATA SEQUENCE IKPETXASLS ELLGQPHNVS DVLLKALXTL QQHGASLLTE SLSADEWLLY DATA SEQUENCE EQHFARISER NEKLL 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 14 P HA 0.000 nan 4.420 nan 0.000 0.216 14 P C 0.000 177.374 177.300 0.123 0.000 1.155 14 P CA 0.000 63.168 63.100 0.114 0.000 0.800 14 P CB 0.000 31.736 31.700 0.061 0.000 0.726 15 W N 2.144 123.450 121.300 0.011 0.000 2.237 15 W HA 0.534 5.190 4.660 -0.006 0.000 0.335 15 W C 1.101 177.645 176.519 0.043 0.000 1.230 15 W CA -0.067 57.292 57.345 0.023 0.000 1.253 15 W CB 0.992 30.469 29.460 0.028 0.000 1.129 15 W HN 0.284 nan 8.180 nan 0.000 0.590 16 R N 2.832 123.497 120.500 0.274 0.000 2.474 16 R HA 0.533 4.869 4.340 -0.006 0.000 0.295 16 R C -1.544 174.935 176.300 0.299 0.000 0.980 16 R CA -0.661 55.559 56.100 0.201 0.000 0.934 16 R CB 0.775 31.122 30.300 0.078 0.000 1.101 16 R HN 0.387 nan 8.270 nan 0.000 0.469 17 F N 5.065 125.060 119.950 0.073 0.000 2.482 17 F HA 0.479 5.003 4.527 -0.005 0.000 0.331 17 F C -1.770 174.016 175.800 -0.024 0.000 1.115 17 F CA -1.313 56.713 58.000 0.044 0.000 0.955 17 F CB 1.254 40.272 39.000 0.029 0.000 1.136 17 F HN 0.374 nan 8.300 nan 0.000 0.452 18 L N 5.987 126.763 121.223 -0.745 0.000 2.316 18 L HA 0.322 4.659 4.340 -0.006 0.000 0.280 18 L C -0.814 175.357 176.870 -1.165 0.000 1.006 18 L CA -0.428 53.895 54.840 -0.862 0.000 0.836 18 L CB 1.152 42.827 42.059 -0.640 0.000 1.221 18 L HN 0.496 nan 8.230 nan 0.000 0.418 19 D N 2.559 122.332 120.400 -1.045 0.000 2.411 19 D HA 0.161 4.798 4.640 -0.006 0.000 0.225 19 D C -0.038 176.190 176.300 -0.119 0.000 1.156 19 D CA -0.036 53.618 54.000 -0.577 0.000 0.874 19 D CB 0.454 41.050 40.800 -0.339 0.000 1.034 19 D HN 0.359 nan 8.370 nan 0.000 0.502 20 H N 1.790 120.879 119.070 0.033 0.000 2.467 20 H HA 0.130 4.682 4.556 -0.005 0.000 0.275 20 H C 1.370 176.870 175.328 0.286 0.000 1.131 20 H CA 0.053 56.225 56.048 0.208 0.000 0.989 20 H CB 0.269 30.155 29.762 0.206 0.000 1.696 20 H HN 0.357 nan 8.280 nan 0.000 0.574 21 T N -3.514 111.181 114.554 0.234 0.000 3.060 21 T HA 0.095 4.442 4.350 -0.006 0.000 0.249 21 T C 0.970 175.695 174.700 0.041 0.000 1.079 21 T CA -0.006 62.193 62.100 0.165 0.000 1.013 21 T CB 0.147 69.095 68.868 0.134 0.000 0.975 21 T HN -0.003 nan 8.240 nan 0.000 0.518 22 S N 1.052 116.653 115.700 -0.166 0.000 2.499 22 S HA 0.521 4.988 4.470 -0.006 0.000 0.238 22 S C -1.016 173.271 174.600 -0.522 0.000 1.205 22 S CA -0.834 57.188 58.200 -0.297 0.000 1.203 22 S CB -0.327 62.683 63.200 -0.317 0.000 0.954 22 S HN 0.379 nan 8.310 nan 0.000 0.484 23 F N 1.119 121.036 119.950 -0.056 0.000 2.541 23 F HA 0.695 5.219 4.527 -0.006 0.000 0.331 23 F C 1.257 177.075 175.800 0.030 0.000 1.057 23 F CA -0.882 57.066 58.000 -0.086 0.000 0.975 23 F CB 0.426 39.229 39.000 -0.328 0.000 1.246 23 F HN 0.233 nan 8.300 nan 0.000 0.484 24 G N 0.763 109.706 108.800 0.238 0.000 2.684 24 G HA2 0.245 4.201 3.960 -0.006 0.000 0.255 24 G HA3 0.245 4.201 3.960 -0.006 0.000 0.255 24 G C -1.801 173.219 174.900 0.201 0.000 1.219 24 G CA -0.968 44.225 45.100 0.156 0.000 0.901 24 G HN 0.496 nan 8.290 nan 0.000 0.548 25 P HA -0.082 nan 4.420 nan 0.000 0.236 25 P C 1.351 178.761 177.300 0.183 0.000 1.172 25 P CA 1.448 64.614 63.100 0.110 0.000 0.759 25 P CB -0.076 31.518 31.700 -0.176 0.000 0.843 26 T N -5.347 109.317 114.554 0.184 0.000 3.065 26 T HA 0.040 4.387 4.350 -0.006 0.000 0.252 26 T C 0.464 175.306 174.700 0.235 0.000 1.099 26 T CA -0.412 61.790 62.100 0.170 0.000 1.063 26 T CB -0.734 68.208 68.868 0.123 0.000 0.948 26 T HN -0.103 nan 8.240 nan 0.000 0.506 27 F N 4.204 124.229 119.950 0.125 0.000 2.494 27 F HA 0.356 4.879 4.527 -0.006 0.000 0.369 27 F C 0.264 176.217 175.800 0.255 0.000 1.098 27 F CA -1.687 56.393 58.000 0.133 0.000 1.154 27 F CB -0.133 38.952 39.000 0.141 0.000 1.103 27 F HN 0.166 nan 8.300 nan 0.000 0.549 28 Q N 4.715 124.453 119.800 -0.103 0.000 2.260 28 Q HA 0.507 4.843 4.340 -0.006 0.000 0.242 28 Q C 1.067 176.564 176.000 -0.838 0.000 0.932 28 Q CA -0.164 55.455 55.803 -0.306 0.000 0.891 28 Q CB 1.401 30.063 28.738 -0.128 0.000 1.222 28 Q HN 0.793 nan 8.270 nan 0.000 0.453 29 A N 2.384 124.578 122.820 -1.044 0.000 1.972 29 A HA -0.144 4.173 4.320 -0.006 0.000 0.219 29 A C 1.769 178.616 177.584 -1.228 0.000 1.169 29 A CA 1.217 52.425 52.037 -1.382 0.000 0.635 29 A CB -0.502 17.936 19.000 -0.936 0.000 0.810 29 A HN 0.795 nan 8.150 nan 0.000 0.446 30 L N -0.951 119.859 121.223 -0.688 0.000 2.083 30 L HA -0.272 4.065 4.340 -0.006 0.000 0.209 30 L C 2.864 179.703 176.870 -0.052 0.000 1.083 30 L CA 1.650 56.310 54.840 -0.300 0.000 0.752 30 L CB -0.664 41.424 42.059 0.048 0.000 0.899 30 L HN 0.509 nan 8.230 nan 0.000 0.433 31 Q N -0.803 118.930 119.800 -0.112 0.000 2.084 31 Q HA -0.178 4.159 4.340 -0.006 0.000 0.202 31 Q C 2.481 178.483 176.000 0.003 0.000 0.978 31 Q CA 1.625 57.348 55.803 -0.133 0.000 0.844 31 Q CB -0.142 28.514 28.738 -0.138 0.000 0.898 31 Q HN 0.337 nan 8.270 nan 0.000 0.426 32 S N 0.148 115.735 115.700 -0.189 0.000 2.370 32 S HA -0.143 4.324 4.470 -0.006 0.000 0.226 32 S C 1.544 176.069 174.600 -0.126 0.000 1.033 32 S CA 1.120 59.217 58.200 -0.172 0.000 1.011 32 S CB -0.206 62.705 63.200 -0.481 0.000 0.852 32 S HN 0.275 nan 8.310 nan 0.000 0.457 33 F N 1.700 121.548 119.950 -0.171 0.000 2.126 33 F HA -0.031 4.492 4.527 -0.006 0.000 0.299 33 F C 2.578 178.325 175.800 -0.089 0.000 1.096 33 F CA 0.290 58.214 58.000 -0.126 0.000 1.255 33 F CB -1.528 37.428 39.000 -0.073 0.000 0.997 33 F HN 0.204 nan 8.300 nan 0.000 0.479 34 A N -0.946 121.957 122.820 0.138 0.000 1.933 34 A HA -0.211 4.106 4.320 -0.006 0.000 0.218 34 A C 2.137 179.760 177.584 0.065 0.000 1.175 34 A CA 1.361 53.405 52.037 0.011 0.000 0.628 34 A CB -1.355 17.531 19.000 -0.190 0.000 0.814 34 A HN 0.415 nan 8.150 nan 0.000 0.444 35 Y N 0.262 120.688 120.300 0.210 0.000 2.114 35 Y HA -0.216 4.331 4.550 -0.005 0.000 0.284 35 Y C 2.402 178.309 175.900 0.011 0.000 1.143 35 Y CA 1.351 59.533 58.100 0.136 0.000 1.135 35 Y CB -0.150 38.357 38.460 0.079 0.000 0.980 35 Y HN 0.279 nan 8.280 nan 0.000 0.499 36 D N -0.008 120.463 120.400 0.118 0.000 2.149 36 D HA -0.169 4.467 4.640 -0.006 0.000 0.198 36 D C 1.563 177.855 176.300 -0.013 0.000 0.990 36 D CA 1.480 55.506 54.000 0.043 0.000 0.839 36 D CB -0.386 40.430 40.800 0.027 0.000 0.948 36 D HN 0.353 nan 8.370 nan 0.000 0.460 37 D N -0.356 119.980 120.400 -0.107 0.000 2.144 37 D HA -0.073 4.563 4.640 -0.006 0.000 0.200 37 D C 1.973 178.119 176.300 -0.257 0.000 0.978 37 D CA 0.972 54.778 54.000 -0.323 0.000 0.833 37 D CB -0.360 40.011 40.800 -0.715 0.000 0.961 37 D HN 0.133 nan 8.370 nan 0.000 0.470 38 T N 0.894 115.410 114.554 -0.063 0.000 2.746 38 T HA -0.078 4.268 4.350 -0.006 0.000 0.267 38 T C 2.188 176.938 174.700 0.082 0.000 1.039 38 T CA 0.612 62.807 62.100 0.158 0.000 1.142 38 T CB -0.239 68.752 68.868 0.206 0.000 0.866 38 T HN 0.122 nan 8.240 nan 0.000 0.444 39 L N 0.285 121.537 121.223 0.049 0.000 2.046 39 L HA -0.099 4.237 4.340 -0.006 0.000 0.208 39 L C 2.897 179.774 176.870 0.013 0.000 1.077 39 L CA 0.851 55.705 54.840 0.023 0.000 0.747 39 L CB -0.685 41.391 42.059 0.028 0.000 0.896 39 L HN 0.367 nan 8.230 nan 0.000 0.432 40 C N -0.622 118.684 119.300 0.011 0.000 2.429 40 C HA -0.160 4.296 4.460 -0.006 0.000 0.277 40 C C 2.968 177.971 174.990 0.022 0.000 1.262 40 C CA 1.500 60.523 59.018 0.009 0.000 1.733 40 C CB -0.839 26.899 27.740 -0.003 0.000 2.010 40 C HN 0.540 nan 8.230 nan 0.000 0.483 41 T N 1.023 115.609 114.554 0.053 0.000 2.737 41 T HA -0.150 4.197 4.350 -0.006 0.000 0.265 41 T C 2.030 176.755 174.700 0.042 0.000 1.038 41 T CA 2.035 64.182 62.100 0.078 0.000 1.144 41 T CB -0.417 68.557 68.868 0.176 0.000 0.866 41 T HN 0.765 nan 8.240 nan 0.000 0.434 42 S N 1.504 117.223 115.700 0.033 0.000 2.371 42 S HA 0.042 4.509 4.470 -0.006 0.000 0.224 42 S C 2.112 176.702 174.600 -0.016 0.000 1.029 42 S CA 0.636 58.839 58.200 0.006 0.000 0.978 42 S CB -0.752 62.446 63.200 -0.003 0.000 0.833 42 S HN 0.481 nan 8.310 nan 0.000 0.466 43 I N 2.175 122.729 120.570 -0.027 0.000 2.546 43 I HA 0.001 4.168 4.170 -0.006 0.000 0.255 43 I C 2.701 178.791 176.117 -0.046 0.000 1.163 43 I CA 0.947 62.214 61.300 -0.055 0.000 1.457 43 I CB -0.773 37.181 38.000 -0.078 0.000 1.092 43 I HN 0.496 nan 8.210 nan 0.000 0.434 44 G N 0.939 109.726 108.800 -0.021 0.000 2.534 44 G HA2 -0.150 3.806 3.960 -0.006 0.000 0.217 44 G HA3 -0.150 3.806 3.960 -0.006 0.000 0.217 44 G C 1.483 176.375 174.900 -0.013 0.000 1.128 44 G CA 0.236 45.328 45.100 -0.013 0.000 0.784 44 G HN 0.364 nan 8.290 nan 0.000 0.542 45 K N 0.250 120.642 120.400 -0.013 0.000 2.372 45 K HA 0.307 4.624 4.320 -0.006 0.000 0.200 45 K C 0.883 177.471 176.600 -0.020 0.000 1.022 45 K CA 0.219 56.500 56.287 -0.011 0.000 1.125 45 K CB 0.635 33.133 32.500 -0.004 0.000 0.855 45 K HN 0.042 nan 8.250 nan 0.000 0.524 46 S N 1.233 116.913 115.700 -0.033 0.000 3.641 46 S HA -0.202 4.265 4.470 -0.006 0.000 0.346 46 S C 0.640 175.218 174.600 -0.037 0.000 1.074 46 S CA 0.803 58.977 58.200 -0.043 0.000 1.026 46 S CB -1.334 61.843 63.200 -0.038 0.000 0.908 46 S HN 0.520 nan 8.310 nan 0.000 0.479 47 Q N -0.671 119.109 119.800 -0.033 0.000 2.247 47 Q HA 0.286 4.622 4.340 -0.006 0.000 0.211 47 Q C -0.016 175.964 176.000 -0.034 0.000 0.861 47 Q CA 0.199 55.986 55.803 -0.026 0.000 0.949 47 Q CB 0.851 29.581 28.738 -0.015 0.000 1.115 47 Q HN 0.435 nan 8.270 nan 0.000 0.507 48 S N 0.980 116.650 115.700 -0.050 0.000 2.564 48 S HA 0.493 4.960 4.470 -0.006 0.000 0.274 48 S C -2.630 171.914 174.600 -0.093 0.000 1.124 48 S CA -1.077 57.086 58.200 -0.061 0.000 0.869 48 S CB 2.087 65.252 63.200 -0.058 0.000 1.105 48 S HN 0.003 nan 8.310 nan 0.000 0.472 49 P HA 0.421 nan 4.420 nan 0.000 0.276 49 P C -2.961 174.189 177.300 -0.252 0.000 1.261 49 P CA -1.829 61.173 63.100 -0.163 0.000 0.800 49 P CB -0.776 30.858 31.700 -0.110 0.000 1.066 50 P HA 0.108 nan 4.420 nan 0.000 0.266 50 P C -0.474 176.547 177.300 -0.464 0.000 1.193 50 P CA 0.806 63.446 63.100 -0.768 0.000 0.770 50 P CB 0.058 30.755 31.700 -1.671 0.000 0.836 51 T N 2.978 117.424 114.554 -0.179 0.000 2.886 51 T HA 0.470 4.817 4.350 -0.006 0.000 0.292 51 T C -0.861 174.112 174.700 0.456 0.000 1.012 51 T CA -0.437 61.773 62.100 0.184 0.000 0.982 51 T CB 0.827 69.735 68.868 0.067 0.000 1.018 51 T HN 0.146 nan 8.240 nan 0.000 0.451 52 L N 3.435 124.986 121.223 0.547 0.000 2.272 52 L HA 0.680 5.017 4.340 -0.006 0.000 0.289 52 L C -0.150 176.935 176.870 0.358 0.000 1.032 52 L CA -0.374 54.741 54.840 0.459 0.000 0.810 52 L CB 0.747 43.017 42.059 0.353 0.000 1.205 52 L HN 0.589 nan 8.230 nan 0.000 0.422 53 R N 4.651 125.331 120.500 0.299 0.000 2.409 53 R HA 0.818 5.154 4.340 -0.006 0.000 0.313 53 R C -1.427 175.124 176.300 0.420 0.000 0.953 53 R CA -0.451 55.764 56.100 0.191 0.000 0.849 53 R CB 1.430 31.788 30.300 0.096 0.000 1.171 53 R HN 0.841 nan 8.270 nan 0.000 0.458 54 A N 5.713 128.744 122.820 0.352 0.000 2.304 54 A HA 0.662 4.978 4.320 -0.006 0.000 0.323 54 A C -1.290 176.600 177.584 0.510 0.000 1.195 54 A CA -0.681 51.607 52.037 0.418 0.000 0.826 54 A CB 0.576 19.805 19.000 0.381 0.000 1.184 54 A HN 0.757 nan 8.150 nan 0.000 0.496 55 W N 0.918 122.341 121.300 0.206 0.000 3.107 55 W HA 0.693 5.349 4.660 -0.006 0.000 0.331 55 W C -2.036 174.565 176.519 0.136 0.000 1.204 55 W CA -1.271 56.211 57.345 0.228 0.000 1.184 55 W CB 0.715 30.361 29.460 0.309 0.000 1.421 55 W HN 0.463 nan 8.180 nan 0.000 0.544 56 V N 2.592 122.619 119.914 0.187 0.000 2.888 56 V HA 0.485 4.601 4.120 -0.006 0.000 0.309 56 V C -0.657 175.344 176.094 -0.154 0.000 1.114 56 V CA -0.527 61.792 62.300 0.031 0.000 0.940 56 V CB 2.268 34.150 31.823 0.099 0.000 1.021 56 V HN 0.715 nan 8.190 nan 0.000 0.426 57 H N 1.227 120.422 119.070 0.210 0.000 2.865 57 H HA 0.486 5.039 4.556 -0.006 0.000 0.372 57 H C -1.012 174.406 175.328 0.150 0.000 1.173 57 H CA -0.649 55.501 56.048 0.169 0.000 1.147 57 H CB 2.324 32.119 29.762 0.056 0.000 1.805 57 H HN 0.853 nan 8.280 nan 0.000 0.553 58 H N 1.644 120.821 119.070 0.177 0.000 2.562 58 H HA 0.050 4.603 4.556 -0.006 0.000 0.352 58 H C -0.166 175.148 175.328 -0.023 0.000 1.125 58 H CA -0.357 55.730 56.048 0.065 0.000 1.379 58 H CB 0.433 30.230 29.762 0.058 0.000 1.464 58 H HN 0.440 nan 8.280 nan 0.000 0.563 59 N N 3.207 121.432 118.700 -0.792 0.000 2.862 59 N HA -0.189 4.547 4.740 -0.006 0.000 0.315 59 N C -0.985 174.202 175.510 -0.539 0.000 1.129 59 N CA 1.370 53.815 53.050 -1.009 0.000 0.806 59 N CB -0.520 36.984 38.487 -1.639 0.000 1.009 59 N HN 0.575 nan 8.380 nan 0.000 0.601 60 T N 0.398 114.872 114.554 -0.133 0.000 2.912 60 T HA 0.493 4.840 4.350 -0.006 0.000 0.299 60 T C -0.253 174.448 174.700 0.001 0.000 1.052 60 T CA -0.596 61.478 62.100 -0.044 0.000 0.996 60 T CB 2.235 71.057 68.868 -0.076 0.000 1.070 60 T HN -0.026 nan 8.240 nan 0.000 0.465 61 V N 3.166 123.039 119.914 -0.068 0.000 2.378 61 V HA 0.429 4.546 4.120 -0.006 0.000 0.288 61 V C -0.298 175.686 176.094 -0.184 0.000 1.016 61 V CA -0.724 61.457 62.300 -0.199 0.000 0.840 61 V CB 1.687 33.314 31.823 -0.327 0.000 0.994 61 V HN 0.747 nan 8.190 nan 0.000 0.431 62 V N 6.985 126.806 119.914 -0.156 0.000 2.333 62 V HA 0.406 4.523 4.120 -0.006 0.000 0.274 62 V C 0.166 176.180 176.094 -0.133 0.000 1.028 62 V CA -0.338 61.924 62.300 -0.063 0.000 0.851 62 V CB 1.154 33.036 31.823 0.098 0.000 1.000 62 V HN 0.613 nan 8.190 nan 0.000 0.456 63 L N 3.717 124.851 121.223 -0.149 0.000 2.421 63 L HA 0.667 5.004 4.340 -0.006 0.000 0.263 63 L C 1.099 177.925 176.870 -0.073 0.000 1.122 63 L CA -0.143 54.597 54.840 -0.167 0.000 0.804 63 L CB 0.973 42.918 42.059 -0.190 0.000 1.150 63 L HN 0.721 nan 8.230 nan 0.000 0.457 64 G N 0.106 108.876 108.800 -0.050 0.000 2.477 64 G HA2 0.325 4.281 3.960 -0.006 0.000 0.304 64 G HA3 0.325 4.281 3.960 -0.006 0.000 0.304 64 G C 0.623 175.484 174.900 -0.064 0.000 1.175 64 G CA -0.544 44.522 45.100 -0.056 0.000 0.907 64 G HN 0.611 nan 8.290 nan 0.000 0.509 65 I N -0.144 120.378 120.570 -0.080 0.000 2.151 65 I HA -0.246 3.921 4.170 -0.006 0.000 0.243 65 I C 2.835 178.904 176.117 -0.081 0.000 1.080 65 I CA 1.891 63.150 61.300 -0.068 0.000 1.339 65 I CB -0.179 37.779 38.000 -0.069 0.000 1.039 65 I HN 0.682 nan 8.210 nan 0.000 0.409 66 Q N -0.219 119.465 119.800 -0.193 0.000 2.124 66 Q HA -0.217 4.120 4.340 -0.006 0.000 0.202 66 Q C 1.853 177.809 176.000 -0.073 0.000 0.977 66 Q CA 1.707 57.318 55.803 -0.320 0.000 0.850 66 Q CB -0.286 27.843 28.738 -1.015 0.000 0.901 66 Q HN 0.565 nan 8.270 nan 0.000 0.429 67 D N 0.333 120.746 120.400 0.022 0.000 2.144 67 D HA -0.130 4.506 4.640 -0.006 0.000 0.199 67 D C 2.098 178.558 176.300 0.267 0.000 0.984 67 D CA 1.674 55.865 54.000 0.319 0.000 0.834 67 D CB -0.183 40.779 40.800 0.270 0.000 0.955 67 D HN 0.267 nan 8.370 nan 0.000 0.465 68 S N 0.287 116.067 115.700 0.133 0.000 2.474 68 S HA -0.062 4.405 4.470 -0.006 0.000 0.235 68 S C 1.561 176.220 174.600 0.100 0.000 0.997 68 S CA 0.448 58.711 58.200 0.105 0.000 0.949 68 S CB 0.065 63.292 63.200 0.044 0.000 0.766 68 S HN 0.033 nan 8.310 nan 0.000 0.517 69 R N 0.858 121.427 120.500 0.115 0.000 2.359 69 R HA 0.460 4.796 4.340 -0.006 0.000 0.231 69 R C 0.155 176.536 176.300 0.134 0.000 0.913 69 R CA -0.327 55.836 56.100 0.106 0.000 1.075 69 R CB -0.936 29.420 30.300 0.093 0.000 1.087 69 R HN 0.445 nan 8.270 nan 0.000 0.515 70 L N 2.745 124.065 121.223 0.162 0.000 2.483 70 L HA 0.032 4.368 4.340 -0.006 0.000 0.275 70 L C -0.621 176.269 176.870 0.034 0.000 1.220 70 L CA -1.100 53.807 54.840 0.112 0.000 0.833 70 L CB 0.270 42.367 42.059 0.063 0.000 1.102 70 L HN -0.075 nan 8.230 nan 0.000 0.490 71 P HA -0.207 nan 4.420 nan 0.000 0.216 71 P C 0.320 177.602 177.300 -0.030 0.000 1.153 71 P CA 1.505 64.597 63.100 -0.014 0.000 0.858 71 P CB 0.230 31.913 31.700 -0.028 0.000 0.789 72 Q N -1.006 118.755 119.800 -0.065 0.000 2.354 72 Q HA 0.200 4.536 4.340 -0.006 0.000 0.372 72 Q C 1.247 177.199 176.000 -0.080 0.000 0.923 72 Q CA -0.588 55.174 55.803 -0.068 0.000 1.123 72 Q CB 0.103 28.790 28.738 -0.085 0.000 1.298 72 Q HN 0.176 nan 8.270 nan 0.000 0.419 73 I N 0.885 121.432 120.570 -0.038 0.000 2.208 73 I HA -0.285 3.882 4.170 -0.006 0.000 0.245 73 I C 2.113 178.249 176.117 0.033 0.000 1.097 73 I CA 1.825 63.128 61.300 0.005 0.000 1.363 73 I CB 0.116 38.153 38.000 0.062 0.000 1.051 73 I HN 0.191 nan 8.210 nan 0.000 0.413 74 K N 0.280 120.693 120.400 0.021 0.000 2.103 74 K HA -0.172 4.145 4.320 -0.006 0.000 0.207 74 K C 2.029 178.643 176.600 0.024 0.000 1.048 74 K CA 1.415 57.719 56.287 0.028 0.000 0.930 74 K CB -0.232 32.278 32.500 0.017 0.000 0.716 74 K HN 0.468 nan 8.250 nan 0.000 0.444 75 A N 0.391 123.210 122.820 -0.002 0.000 1.968 75 A HA -0.006 4.311 4.320 -0.006 0.000 0.217 75 A C 2.242 179.825 177.584 -0.001 0.000 1.169 75 A CA 1.547 53.579 52.037 -0.008 0.000 0.638 75 A CB -0.704 18.276 19.000 -0.033 0.000 0.812 75 A HN 0.511 nan 8.150 nan 0.000 0.446 76 G N 0.121 108.904 108.800 -0.030 0.000 2.402 76 G HA2 -0.136 3.820 3.960 -0.006 0.000 0.216 76 G HA3 -0.136 3.820 3.960 -0.006 0.000 0.216 76 G C 1.497 176.547 174.900 0.251 0.000 1.162 76 G CA 1.044 46.137 45.100 -0.011 0.000 0.777 76 G HN 0.455 nan 8.290 nan 0.000 0.539 77 I N 0.344 121.039 120.570 0.208 0.000 2.315 77 I HA -0.109 4.058 4.170 -0.006 0.000 0.248 77 I C 2.700 178.882 176.117 0.109 0.000 1.117 77 I CA 1.067 62.456 61.300 0.148 0.000 1.404 77 I CB -0.196 37.861 38.000 0.095 0.000 1.071 77 I HN 0.195 nan 8.210 nan 0.000 0.419 78 E N 0.973 121.226 120.200 0.088 0.000 2.077 78 E HA -0.209 4.137 4.350 -0.006 0.000 0.193 78 E C 2.322 178.982 176.600 0.100 0.000 0.989 78 E CA 1.483 57.927 56.400 0.073 0.000 0.800 78 E CB -0.158 29.570 29.700 0.047 0.000 0.746 78 E HN 0.494 nan 8.360 nan 0.000 0.452 79 A N 0.609 123.507 122.820 0.129 0.000 1.902 79 A HA -0.171 4.145 4.320 -0.006 0.000 0.217 79 A C 2.147 179.933 177.584 0.336 0.000 1.181 79 A CA 1.109 53.265 52.037 0.199 0.000 0.623 79 A CB -0.635 18.487 19.000 0.204 0.000 0.818 79 A HN 0.193 nan 8.150 nan 0.000 0.443 80 L N -1.009 120.362 121.223 0.247 0.000 2.141 80 L HA -0.156 4.180 4.340 -0.006 0.000 0.209 80 L C 2.419 179.418 176.870 0.215 0.000 1.094 80 L CA 1.455 56.405 54.840 0.185 0.000 0.763 80 L CB -0.354 41.706 42.059 0.001 0.000 0.908 80 L HN 0.368 nan 8.230 nan 0.000 0.437 81 K N -0.223 120.271 120.400 0.156 0.000 2.366 81 K HA -0.027 4.289 4.320 -0.006 0.000 0.198 81 K C 1.980 178.654 176.600 0.123 0.000 1.044 81 K CA 0.771 57.132 56.287 0.124 0.000 0.973 81 K CB -0.108 32.439 32.500 0.078 0.000 0.767 81 K HN 0.337 nan 8.250 nan 0.000 0.475 82 G N -0.084 108.792 108.800 0.126 0.000 2.511 82 G HA2 -0.154 3.802 3.960 -0.006 0.000 0.217 82 G HA3 -0.154 3.802 3.960 -0.006 0.000 0.217 82 G C 0.849 175.712 174.900 -0.061 0.000 1.133 82 G CA 0.169 45.274 45.100 0.009 0.000 0.792 82 G HN 0.155 nan 8.290 nan 0.000 0.539 83 F N 0.247 120.229 119.950 0.054 0.000 2.692 83 F HA 0.246 4.770 4.527 -0.006 0.000 0.303 83 F C 1.105 177.036 175.800 0.218 0.000 1.114 83 F CA -0.173 57.880 58.000 0.089 0.000 1.361 83 F CB 0.425 39.411 39.000 -0.022 0.000 1.063 83 F HN -0.007 nan 8.300 nan 0.000 0.550 84 Q N -0.368 119.592 119.800 0.267 0.000 2.487 84 Q HA -0.261 4.075 4.340 -0.006 0.000 0.279 84 Q C -1.091 174.981 176.000 0.120 0.000 1.228 84 Q CA 0.758 56.665 55.803 0.174 0.000 0.873 84 Q CB -2.500 26.316 28.738 0.131 0.000 1.260 84 Q HN 0.515 nan 8.270 nan 0.000 0.471 85 H N -0.113 118.974 119.070 0.028 0.000 2.495 85 H HA 0.384 4.937 4.556 -0.006 0.000 0.348 85 H C 0.047 175.346 175.328 -0.047 0.000 1.113 85 H CA -0.620 55.393 56.048 -0.058 0.000 1.195 85 H CB 1.044 30.760 29.762 -0.077 0.000 1.521 85 H HN -0.016 nan 8.280 nan 0.000 0.509 86 D N 1.695 122.093 120.400 -0.003 0.000 2.313 86 D HA 0.261 4.897 4.640 -0.006 0.000 0.247 86 D C -0.333 175.957 176.300 -0.018 0.000 1.094 86 D CA -0.117 53.880 54.000 -0.004 0.000 0.925 86 D CB 1.994 42.781 40.800 -0.021 0.000 1.188 86 D HN 0.103 nan 8.370 nan 0.000 0.430 87 V N 2.631 122.528 119.914 -0.027 0.000 2.588 87 V HA 0.511 4.628 4.120 -0.006 0.000 0.304 87 V C 0.278 176.342 176.094 -0.050 0.000 1.042 87 V CA -0.731 61.533 62.300 -0.060 0.000 0.877 87 V CB 1.735 33.517 31.823 -0.069 0.000 0.996 87 V HN 0.429 nan 8.190 nan 0.000 0.425 88 I N 1.693 122.230 120.570 -0.056 0.000 3.174 88 I HA 0.899 5.065 4.170 -0.006 0.000 0.313 88 I C -1.404 174.708 176.117 -0.008 0.000 1.155 88 I CA -1.156 60.132 61.300 -0.020 0.000 0.977 88 I CB 2.623 40.622 38.000 -0.003 0.000 1.248 88 I HN 0.264 nan 8.210 nan 0.000 0.453 89 V N 2.575 122.502 119.914 0.021 0.000 2.531 89 V HA 0.478 4.595 4.120 -0.006 0.000 0.301 89 V C -0.255 175.859 176.094 0.032 0.000 1.034 89 V CA -0.637 61.667 62.300 0.008 0.000 0.865 89 V CB 1.709 33.525 31.823 -0.012 0.000 0.995 89 V HN 0.861 nan 8.190 nan 0.000 0.424 90 R N 2.735 123.233 120.500 -0.003 0.000 2.202 90 R HA 0.341 4.677 4.340 -0.006 0.000 0.334 90 R C 0.675 176.906 176.300 -0.116 0.000 1.036 90 R CA -0.351 55.681 56.100 -0.115 0.000 0.878 90 R CB 0.429 30.554 30.300 -0.292 0.000 1.067 90 R HN 0.636 nan 8.270 nan 0.000 0.457 91 N N 2.289 120.924 118.700 -0.109 0.000 2.069 91 N HA -0.194 4.543 4.740 -0.006 0.000 0.196 91 N C -0.229 175.227 175.510 -0.090 0.000 1.024 91 N CA 1.811 54.811 53.050 -0.084 0.000 0.869 91 N CB 0.052 38.493 38.487 -0.077 0.000 1.035 91 N HN 0.625 nan 8.380 nan 0.000 0.434 92 S N 0.215 115.844 115.700 -0.117 0.000 2.681 92 S HA 0.366 4.832 4.470 -0.006 0.000 0.313 92 S C 0.187 174.734 174.600 -0.088 0.000 1.137 92 S CA -0.416 57.729 58.200 -0.091 0.000 1.045 92 S CB 0.265 63.411 63.200 -0.091 0.000 1.208 92 S HN 0.465 nan 8.310 nan 0.000 0.523 93 G N 1.867 110.621 108.800 -0.077 0.000 2.272 93 G HA2 0.396 4.352 3.960 -0.006 0.000 0.247 93 G HA3 0.396 4.352 3.960 -0.006 0.000 0.247 93 G C 0.783 175.648 174.900 -0.057 0.000 1.272 93 G CA -0.231 44.822 45.100 -0.078 0.000 0.921 93 G HN 0.678 nan 8.290 nan 0.000 0.495 94 G N 0.934 109.717 108.800 -0.029 0.000 2.710 94 G HA2 0.534 4.491 3.960 -0.006 0.000 0.215 94 G HA3 0.534 4.491 3.960 -0.006 0.000 0.215 94 G C 0.078 174.998 174.900 0.034 0.000 1.345 94 G CA -0.110 45.000 45.100 0.017 0.000 0.812 94 G HN 0.711 nan 8.290 nan 0.000 0.606 95 L N -1.199 120.060 121.223 0.060 0.000 3.150 95 L HA 0.418 4.754 4.340 -0.006 0.000 0.231 95 L C -0.400 176.525 176.870 0.090 0.000 0.994 95 L CA -1.042 53.870 54.840 0.120 0.000 1.050 95 L CB 1.083 43.281 42.059 0.232 0.000 1.506 95 L HN 0.465 nan 8.230 nan 0.000 0.420 96 A N 1.487 124.345 122.820 0.064 0.000 2.600 96 A HA 0.322 4.638 4.320 -0.006 0.000 0.244 96 A C -0.328 177.137 177.584 -0.199 0.000 1.016 96 A CA 0.791 52.736 52.037 -0.153 0.000 0.778 96 A CB 0.082 18.880 19.000 -0.337 0.000 0.920 96 A HN 0.619 nan 8.150 nan 0.000 0.513 97 V N 4.380 124.102 119.914 -0.320 0.000 2.925 97 V HA 0.580 4.697 4.120 -0.006 0.000 0.311 97 V C -0.387 175.417 176.094 -0.484 0.000 1.104 97 V CA -0.599 61.435 62.300 -0.444 0.000 0.954 97 V CB 2.365 33.966 31.823 -0.369 0.000 1.022 97 V HN 0.814 nan 8.190 nan 0.000 0.427 98 V N 6.748 126.341 119.914 -0.534 0.000 2.481 98 V HA 0.545 4.661 4.120 -0.006 0.000 0.286 98 V C -0.225 175.786 176.094 -0.138 0.000 1.042 98 V CA -0.465 61.650 62.300 -0.309 0.000 0.928 98 V CB 1.443 33.106 31.823 -0.266 0.000 0.986 98 V HN 0.677 nan 8.190 nan 0.000 0.462 99 L N 5.055 126.250 121.223 -0.046 0.000 2.376 99 L HA 0.691 5.027 4.340 -0.006 0.000 0.275 99 L C -1.003 175.897 176.870 0.051 0.000 0.987 99 L CA -0.424 54.428 54.840 0.019 0.000 0.828 99 L CB 1.960 44.050 42.059 0.051 0.000 1.249 99 L HN 0.929 nan 8.230 nan 0.000 0.409 100 D N -0.504 119.941 120.400 0.075 0.000 2.759 100 D HA 0.163 4.800 4.640 -0.006 0.000 0.321 100 D C 0.622 176.989 176.300 0.111 0.000 1.267 100 D CA -0.168 53.878 54.000 0.077 0.000 0.933 100 D CB 0.846 41.693 40.800 0.080 0.000 1.431 100 D HN 0.262 nan 8.370 nan 0.000 0.504 101 S N -1.534 114.245 115.700 0.132 0.000 2.440 101 S HA -0.004 4.463 4.470 -0.006 0.000 0.238 101 S C 1.746 176.408 174.600 0.104 0.000 1.010 101 S CA 0.903 59.178 58.200 0.124 0.000 0.972 101 S CB -0.878 62.397 63.200 0.126 0.000 0.774 101 S HN 0.739 nan 8.310 nan 0.000 0.501 102 G N 0.560 109.423 108.800 0.105 0.000 3.141 102 G HA2 0.375 4.331 3.960 -0.006 0.000 0.218 102 G HA3 0.375 4.331 3.960 -0.006 0.000 0.218 102 G C 0.157 175.120 174.900 0.105 0.000 1.170 102 G CA -0.305 44.856 45.100 0.102 0.000 0.769 102 G HN 0.449 nan 8.290 nan 0.000 0.546 103 I N 1.561 122.190 120.570 0.099 0.000 2.355 103 I HA 0.338 4.504 4.170 -0.006 0.000 0.288 103 I C -0.920 175.229 176.117 0.054 0.000 0.999 103 I CA -1.289 60.069 61.300 0.097 0.000 1.163 103 I CB 1.467 39.522 38.000 0.092 0.000 1.316 103 I HN -0.129 nan 8.210 nan 0.000 0.454 104 L N 8.612 129.870 121.223 0.059 0.000 2.275 104 L HA 0.476 4.812 4.340 -0.006 0.000 0.288 104 L C -0.332 176.494 176.870 -0.073 0.000 1.046 104 L CA 0.169 55.017 54.840 0.012 0.000 0.805 104 L CB 0.497 42.597 42.059 0.067 0.000 1.193 104 L HN 0.427 nan 8.230 nan 0.000 0.426 105 N N 6.463 124.986 118.700 -0.294 0.000 2.362 105 N HA 0.538 5.274 4.740 -0.006 0.000 0.298 105 N C -1.322 173.958 175.510 -0.383 0.000 1.048 105 N CA -0.405 52.308 53.050 -0.563 0.000 0.858 105 N CB 2.246 39.778 38.487 -1.591 0.000 1.218 105 N HN 0.533 nan 8.380 nan 0.000 0.488 106 L N 0.914 122.108 121.223 -0.048 0.000 2.386 106 L HA 0.471 4.808 4.340 -0.006 0.000 0.271 106 L C -0.225 176.867 176.870 0.370 0.000 0.993 106 L CA -0.664 54.294 54.840 0.197 0.000 0.819 106 L CB 1.994 44.145 42.059 0.155 0.000 1.294 106 L HN 0.329 nan 8.230 nan 0.000 0.414 107 S N 3.818 119.821 115.700 0.505 0.000 2.596 107 S HA 0.573 5.039 4.470 -0.006 0.000 0.318 107 S C -0.454 174.354 174.600 0.348 0.000 1.097 107 S CA -0.511 57.962 58.200 0.456 0.000 1.080 107 S CB 1.212 64.714 63.200 0.503 0.000 0.991 107 S HN 0.378 nan 8.310 nan 0.000 0.471 108 L N 3.783 125.193 121.223 0.311 0.000 2.262 108 L HA 0.491 4.828 4.340 -0.006 0.000 0.288 108 L C -0.779 176.270 176.870 0.298 0.000 1.035 108 L CA -0.700 54.363 54.840 0.372 0.000 0.820 108 L CB 1.006 43.279 42.059 0.357 0.000 1.204 108 L HN 0.337 nan 8.230 nan 0.000 0.424 109 V N 5.712 125.773 119.914 0.245 0.000 2.347 109 V HA 0.481 4.598 4.120 -0.006 0.000 0.280 109 V C 0.185 176.260 176.094 -0.033 0.000 1.021 109 V CA -0.447 61.917 62.300 0.106 0.000 0.847 109 V CB 1.268 33.135 31.823 0.072 0.000 0.990 109 V HN 0.539 nan 8.190 nan 0.000 0.444 110 L N 1.701 122.902 121.223 -0.037 0.000 2.303 110 L HA 0.787 5.123 4.340 -0.006 0.000 0.256 110 L C -0.459 176.344 176.870 -0.112 0.000 1.034 110 L CA -1.469 53.264 54.840 -0.179 0.000 0.832 110 L CB 1.718 43.622 42.059 -0.258 0.000 1.403 110 L HN 0.321 nan 8.230 nan 0.000 0.419 111 K N 1.316 121.614 120.400 -0.169 0.000 2.412 111 K HA 0.056 4.372 4.320 -0.006 0.000 0.281 111 K C -0.231 176.341 176.600 -0.047 0.000 1.027 111 K CA 0.237 56.462 56.287 -0.102 0.000 0.989 111 K CB 0.651 33.077 32.500 -0.125 0.000 0.935 111 K HN 0.656 nan 8.250 nan 0.000 0.475 112 E N 3.536 123.750 120.200 0.023 0.000 2.299 112 E HA 0.012 4.359 4.350 -0.006 0.000 0.272 112 E C -0.705 175.933 176.600 0.063 0.000 1.043 112 E CA 0.006 56.462 56.400 0.093 0.000 0.895 112 E CB 0.484 30.225 29.700 0.068 0.000 1.011 112 E HN 0.465 nan 8.360 nan 0.000 0.432 113 E N 3.233 123.499 120.200 0.111 0.000 2.416 113 E HA 0.272 4.619 4.350 -0.006 0.000 0.273 113 E C -0.920 175.742 176.600 0.104 0.000 0.935 113 E CA -1.020 55.421 56.400 0.068 0.000 0.784 113 E CB 1.252 30.959 29.700 0.012 0.000 1.301 113 E HN 0.352 nan 8.360 nan 0.000 0.454 114 K N 0.212 120.650 120.400 0.063 0.000 2.451 114 K HA 0.195 4.511 4.320 -0.006 0.000 0.280 114 K C 0.885 177.535 176.600 0.082 0.000 1.020 114 K CA 1.181 57.503 56.287 0.059 0.000 1.008 114 K CB 0.372 32.894 32.500 0.036 0.000 0.917 114 K HN 0.834 nan 8.250 nan 0.000 0.478 115 G N 3.254 112.103 108.800 0.083 0.000 2.199 115 G HA2 -0.280 3.677 3.960 -0.006 0.000 0.254 115 G HA3 -0.280 3.677 3.960 -0.006 0.000 0.254 115 G C -0.152 174.844 174.900 0.161 0.000 0.982 115 G CA -0.079 45.078 45.100 0.095 0.000 0.632 115 G HN 0.526 nan 8.290 nan 0.000 0.529 116 F N 3.217 123.164 119.950 -0.006 0.000 2.300 116 F HA 0.752 5.276 4.527 -0.005 0.000 0.364 116 F C 0.642 176.426 175.800 -0.025 0.000 1.090 116 F CA -0.775 57.218 58.000 -0.012 0.000 1.200 116 F CB 0.643 39.634 39.000 -0.015 0.000 1.493 116 F HN 0.124 nan 8.300 nan 0.000 0.518 117 S N 3.969 119.510 115.700 -0.265 0.000 2.617 117 S HA 0.236 4.702 4.470 -0.006 0.000 0.259 117 S C 1.789 176.101 174.600 -0.480 0.000 1.301 117 S CA -0.684 57.348 58.200 -0.280 0.000 0.984 117 S CB 0.512 63.628 63.200 -0.140 0.000 0.954 117 S HN 0.511 nan 8.310 nan 0.000 0.572 118 I N 1.662 122.037 120.570 -0.325 0.000 2.142 118 I HA -0.138 4.029 4.170 -0.006 0.000 0.240 118 I C 1.892 177.724 176.117 -0.476 0.000 1.078 118 I CA 1.580 62.637 61.300 -0.404 0.000 1.343 118 I CB -1.401 36.477 38.000 -0.203 0.000 1.046 118 I HN 0.646 nan 8.210 nan 0.000 0.405 119 D N 0.799 121.091 120.400 -0.180 0.000 2.219 119 D HA -0.154 4.482 4.640 -0.006 0.000 0.205 119 D C 1.665 177.881 176.300 -0.140 0.000 0.970 119 D CA 0.957 54.949 54.000 -0.014 0.000 0.851 119 D CB -0.156 40.722 40.800 0.131 0.000 0.943 119 D HN 0.324 nan 8.370 nan 0.000 0.488 120 D N 0.376 120.622 120.400 -0.257 0.000 2.117 120 D HA -0.100 4.536 4.640 -0.006 0.000 0.197 120 D C 2.194 178.315 176.300 -0.299 0.000 0.987 120 D CA 1.247 55.107 54.000 -0.233 0.000 0.829 120 D CB -0.637 39.966 40.800 -0.329 0.000 0.961 120 D HN 0.250 nan 8.370 nan 0.000 0.460 121 G N -0.289 108.120 108.800 -0.652 0.000 2.418 121 G HA2 -0.281 3.676 3.960 -0.006 0.000 0.217 121 G HA3 -0.281 3.676 3.960 -0.006 0.000 0.217 121 G C 1.325 176.088 174.900 -0.230 0.000 1.158 121 G CA 0.563 45.408 45.100 -0.425 0.000 0.771 121 G HN 0.236 nan 8.290 nan 0.000 0.545 122 Y N 1.082 121.172 120.300 -0.350 0.000 2.181 122 Y HA -0.004 4.543 4.550 -0.006 0.000 0.288 122 Y C 2.892 178.533 175.900 -0.431 0.000 1.146 122 Y CA 0.918 58.668 58.100 -0.584 0.000 1.164 122 Y CB -0.232 37.422 38.460 -1.344 0.000 0.982 122 Y HN 0.146 nan 8.280 nan 0.000 0.515 123 E N 0.134 120.277 120.200 -0.095 0.000 2.110 123 E HA -0.138 4.208 4.350 -0.006 0.000 0.193 123 E C 1.177 177.882 176.600 0.175 0.000 0.988 123 E CA 0.300 56.785 56.400 0.142 0.000 0.804 123 E CB -0.670 29.127 29.700 0.160 0.000 0.745 123 E HN 0.254 nan 8.360 nan 0.000 0.458 127 E N 1.364 121.520 120.200 -0.074 0.000 2.085 127 E HA -0.173 4.174 4.350 -0.006 0.000 0.194 127 E C 2.025 178.531 176.600 -0.157 0.000 0.994 127 E CA 1.740 58.029 56.400 -0.185 0.000 0.801 127 E CB -0.519 29.137 29.700 -0.072 0.000 0.743 127 E HN 0.488 nan 8.360 nan 0.000 0.453 128 L N 1.211 122.378 121.223 -0.094 0.000 2.012 128 L HA -0.184 4.153 4.340 -0.006 0.000 0.210 128 L C 2.117 178.950 176.870 -0.062 0.000 1.073 128 L CA 1.537 56.307 54.840 -0.116 0.000 0.748 128 L CB -0.558 41.453 42.059 -0.080 0.000 0.891 128 L HN 0.038 nan 8.230 nan 0.000 0.431 129 I N -0.868 119.719 120.570 0.029 0.000 2.202 129 I HA -0.305 3.861 4.170 -0.006 0.000 0.242 129 I C 2.704 178.921 176.117 0.166 0.000 1.091 129 I CA 1.349 62.745 61.300 0.161 0.000 1.368 129 I CB -1.852 36.312 38.000 0.274 0.000 1.058 129 I HN 0.361 nan 8.210 nan 0.000 0.410 130 C N 0.446 119.750 119.300 0.007 0.000 2.413 130 C HA -0.110 4.346 4.460 -0.006 0.000 0.276 130 C C 2.336 177.328 174.990 0.003 0.000 1.248 130 C CA 0.434 59.440 59.018 -0.019 0.000 1.742 130 C CB -0.884 26.717 27.740 -0.231 0.000 2.017 130 C HN 0.517 nan 8.230 nan 0.000 0.481 139 Q N -0.258 119.572 119.800 0.049 0.000 2.391 139 Q HA 0.256 4.593 4.340 -0.006 0.000 0.211 139 Q C 0.750 176.802 176.000 0.086 0.000 0.908 139 Q CA 0.435 56.266 55.803 0.046 0.000 0.920 139 Q CB 1.028 29.775 28.738 0.015 0.000 1.056 139 Q HN 0.323 nan 8.270 nan 0.000 0.523 140 I N 2.555 123.204 120.570 0.131 0.000 2.337 140 I HA 0.070 4.237 4.170 -0.006 0.000 0.291 140 I C 0.272 176.547 176.117 0.263 0.000 1.046 140 I CA 0.024 61.464 61.300 0.232 0.000 1.324 140 I CB 0.609 38.791 38.000 0.303 0.000 1.409 140 I HN -0.120 nan 8.210 nan 0.000 0.494 141 E N 4.858 125.153 120.200 0.158 0.000 2.248 141 E HA 0.643 4.989 4.350 -0.006 0.000 0.272 141 E C -0.544 175.990 176.600 -0.109 0.000 1.008 141 E CA -0.898 55.531 56.400 0.047 0.000 0.856 141 E CB 1.949 31.633 29.700 -0.028 0.000 1.120 141 E HN 0.670 nan 8.360 nan 0.000 0.397 142 A N 3.468 126.074 122.820 -0.357 0.000 2.399 142 A HA 0.451 4.767 4.320 -0.006 0.000 0.327 142 A C -0.410 176.878 177.584 -0.494 0.000 1.367 142 A CA -0.420 51.257 52.037 -0.601 0.000 0.842 142 A CB 0.150 18.476 19.000 -1.123 0.000 1.142 142 A HN 0.566 nan 8.150 nan 0.000 0.495 143 R N 2.371 122.649 120.500 -0.369 0.000 2.579 143 R HA 0.209 4.545 4.340 -0.006 0.000 0.260 143 R C -1.148 175.008 176.300 -0.240 0.000 1.103 143 R CA -0.458 55.463 56.100 -0.298 0.000 0.942 143 R CB 1.108 31.283 30.300 -0.208 0.000 1.251 143 R HN 0.758 nan 8.270 nan 0.000 0.450 144 E N 4.781 124.851 120.200 -0.218 0.000 2.480 144 E HA -0.003 4.344 4.350 -0.006 0.000 0.258 144 E C -0.246 176.276 176.600 -0.129 0.000 0.984 144 E CA -0.037 56.265 56.400 -0.162 0.000 0.930 144 E CB 0.533 30.152 29.700 -0.134 0.000 0.936 144 E HN 0.300 nan 8.360 nan 0.000 0.466 145 I N 6.476 126.976 120.570 -0.118 0.000 2.287 145 I HA 0.091 4.257 4.170 -0.006 0.000 0.290 145 I C -0.099 175.972 176.117 -0.076 0.000 1.069 145 I CA -0.510 60.731 61.300 -0.098 0.000 1.237 145 I CB 0.625 38.560 38.000 -0.108 0.000 1.418 145 I HN 0.310 nan 8.210 nan 0.000 0.481 146 V N 6.308 126.181 119.914 -0.068 0.000 2.529 146 V HA 0.413 4.530 4.120 -0.006 0.000 0.292 146 V C 1.312 177.377 176.094 -0.049 0.000 1.028 146 V CA 0.944 63.210 62.300 -0.057 0.000 1.074 146 V CB 0.452 32.240 31.823 -0.058 0.000 0.958 146 V HN 1.100 nan 8.190 nan 0.000 0.481 147 G N 3.708 112.485 108.800 -0.040 0.000 2.238 147 G HA2 -0.207 3.749 3.960 -0.006 0.000 0.217 147 G HA3 -0.207 3.749 3.960 -0.006 0.000 0.217 147 G C 0.337 175.227 174.900 -0.018 0.000 0.996 147 G CA 0.133 45.217 45.100 -0.026 0.000 0.632 147 G HN 1.205 nan 8.290 nan 0.000 0.503 148 S N 0.355 116.029 115.700 -0.043 0.000 2.672 148 S HA 0.738 5.205 4.470 -0.006 0.000 0.276 148 S C 0.280 174.884 174.600 0.008 0.000 1.207 148 S CA -0.217 57.926 58.200 -0.094 0.000 1.002 148 S CB 1.104 64.203 63.200 -0.169 0.000 0.998 148 S HN 1.430 nan 8.310 nan 0.000 0.542 149 Y N -1.520 118.841 120.300 0.100 0.000 2.300 149 Y HA 0.500 5.046 4.550 -0.006 0.000 0.328 149 Y C 1.044 177.027 175.900 0.138 0.000 1.270 149 Y CA -1.733 56.454 58.100 0.145 0.000 1.352 149 Y CB -0.723 37.834 38.460 0.162 0.000 1.286 149 Y HN 1.053 nan 8.280 nan 0.000 0.536 150 C N 3.008 122.557 119.300 0.415 0.000 3.899 150 C HA -0.115 4.341 4.460 -0.006 0.000 0.297 150 C C -2.111 173.008 174.990 0.214 0.000 1.371 150 C CA -0.684 58.519 59.018 0.309 0.000 2.088 150 C CB -2.557 25.397 27.740 0.358 0.000 1.346 150 C HN 0.829 nan 8.230 nan 0.000 0.658 151 P HA 0.481 nan 4.420 nan 0.000 0.271 151 P C 0.262 177.576 177.300 0.023 0.000 1.216 151 P CA 1.190 64.317 63.100 0.045 0.000 0.776 151 P CB 1.061 32.771 31.700 0.016 0.000 0.881 152 G N 0.515 109.295 108.800 -0.034 0.000 2.692 152 G HA2 0.315 4.271 3.960 -0.006 0.000 0.291 152 G HA3 0.315 4.271 3.960 -0.006 0.000 0.291 152 G C 0.627 175.441 174.900 -0.144 0.000 1.423 152 G CA -0.434 44.626 45.100 -0.068 0.000 0.843 152 G HN 0.278 nan 8.290 nan 0.000 0.486 153 S N -0.790 114.804 115.700 -0.177 0.000 2.400 153 S HA -0.110 4.357 4.470 -0.006 0.000 0.232 153 S C 0.896 175.215 174.600 -0.469 0.000 1.025 153 S CA 1.306 59.333 58.200 -0.287 0.000 0.993 153 S CB -0.246 62.797 63.200 -0.261 0.000 0.808 153 S HN 0.474 nan 8.310 nan 0.000 0.478 154 Y N 1.750 121.812 120.300 -0.396 0.000 2.801 154 Y HA 0.281 4.827 4.550 -0.006 0.000 0.318 154 Y C -0.084 175.602 175.900 -0.355 0.000 1.073 154 Y CA -1.084 56.766 58.100 -0.417 0.000 1.360 154 Y CB -0.076 38.061 38.460 -0.537 0.000 1.220 154 Y HN 0.047 nan 8.280 nan 0.000 0.536 155 D N 1.119 121.376 120.400 -0.238 0.000 2.414 155 D HA 0.175 4.812 4.640 -0.006 0.000 0.242 155 D C -0.103 176.003 176.300 -0.324 0.000 1.129 155 D CA 0.443 54.285 54.000 -0.264 0.000 0.885 155 D CB 1.235 41.904 40.800 -0.219 0.000 1.198 155 D HN 0.217 nan 8.370 nan 0.000 0.437 156 L N 1.305 122.252 121.223 -0.461 0.000 2.325 156 L HA 0.504 4.841 4.340 -0.006 0.000 0.278 156 L C 0.438 176.873 176.870 -0.725 0.000 1.023 156 L CA -0.513 53.981 54.840 -0.576 0.000 0.811 156 L CB 1.541 43.142 42.059 -0.764 0.000 1.249 156 L HN 0.455 nan 8.230 nan 0.000 0.431 157 S N 2.251 117.769 115.700 -0.304 0.000 2.643 157 S HA 0.779 5.245 4.470 -0.006 0.000 0.270 157 S C -1.056 173.698 174.600 0.256 0.000 1.166 157 S CA -0.838 57.373 58.200 0.018 0.000 0.815 157 S CB 2.070 65.243 63.200 -0.045 0.000 1.139 157 S HN 0.448 nan 8.310 nan 0.000 0.472 158 I N 0.797 121.501 120.570 0.224 0.000 2.656 158 I HA 0.421 4.588 4.170 -0.006 0.000 0.292 158 I C -0.762 175.383 176.117 0.047 0.000 1.144 158 I CA -0.332 61.033 61.300 0.108 0.000 1.038 158 I CB 2.017 40.029 38.000 0.019 0.000 1.244 158 I HN 1.039 nan 8.210 nan 0.000 0.420 159 D N 4.388 124.801 120.400 0.022 0.000 2.811 159 D HA -0.205 4.432 4.640 -0.006 0.000 0.231 159 D C 1.041 177.343 176.300 0.005 0.000 1.157 159 D CA 1.815 55.819 54.000 0.007 0.000 0.716 159 D CB -0.694 40.104 40.800 -0.002 0.000 1.077 159 D HN 1.154 nan 8.370 nan 0.000 0.428 160 G N -0.817 107.987 108.800 0.006 0.000 2.184 160 G HA2 -0.357 3.599 3.960 -0.006 0.000 0.264 160 G HA3 -0.357 3.599 3.960 -0.006 0.000 0.264 160 G C 0.222 175.115 174.900 -0.012 0.000 0.975 160 G CA 0.599 45.693 45.100 -0.010 0.000 0.642 160 G HN 0.574 nan 8.290 nan 0.000 0.536 161 K N 0.568 120.975 120.400 0.011 0.000 2.265 161 K HA 0.405 4.721 4.320 -0.006 0.000 0.267 161 K C 0.218 176.839 176.600 0.035 0.000 0.994 161 K CA -0.759 55.535 56.287 0.012 0.000 0.860 161 K CB 1.824 34.337 32.500 0.021 0.000 1.099 161 K HN 0.207 nan 8.250 nan 0.000 0.448 162 K N 3.294 123.674 120.400 -0.033 0.000 2.416 162 K HA 0.002 4.318 4.320 -0.006 0.000 0.283 162 K C -0.041 176.551 176.600 -0.013 0.000 1.037 162 K CA 0.106 56.334 56.287 -0.098 0.000 0.995 162 K CB 0.259 32.667 32.500 -0.154 0.000 0.938 162 K HN 0.638 nan 8.250 nan 0.000 0.475 163 F N 1.979 121.879 119.950 -0.083 0.000 2.767 163 F HA 0.514 5.037 4.527 -0.006 0.000 0.323 163 F C -0.268 175.499 175.800 -0.054 0.000 1.091 163 F CA -0.518 57.443 58.000 -0.066 0.000 1.192 163 F CB 0.580 39.517 39.000 -0.106 0.000 1.056 163 F HN 0.372 nan 8.300 nan 0.000 0.571 164 A N 0.346 122.834 122.820 -0.553 0.000 2.594 164 A HA 0.790 5.106 4.320 -0.006 0.000 0.295 164 A C -0.765 176.378 177.584 -0.735 0.000 1.071 164 A CA -0.364 51.343 52.037 -0.550 0.000 0.685 164 A CB 0.898 19.588 19.000 -0.518 0.000 1.285 164 A HN 0.620 nan 8.150 nan 0.000 0.405 165 G N 0.168 108.156 108.800 -1.353 0.000 2.617 165 G HA2 0.627 4.584 3.960 -0.006 0.000 0.306 165 G HA3 0.627 4.584 3.960 -0.006 0.000 0.306 165 G C -1.088 173.399 174.900 -0.688 0.000 1.360 165 G CA -0.456 43.986 45.100 -1.098 0.000 0.983 165 G HN 0.687 nan 8.290 nan 0.000 0.496 166 I N 1.301 121.725 120.570 -0.243 0.000 2.603 166 I HA 0.647 4.814 4.170 -0.006 0.000 0.300 166 I C 0.212 176.399 176.117 0.116 0.000 1.017 166 I CA -0.792 60.489 61.300 -0.031 0.000 1.098 166 I CB 2.469 40.472 38.000 0.004 0.000 1.279 166 I HN 0.633 nan 8.210 nan 0.000 0.437 167 S N 4.023 119.877 115.700 0.257 0.000 2.651 167 S HA 0.641 5.107 4.470 -0.006 0.000 0.279 167 S C -1.149 173.628 174.600 0.294 0.000 1.148 167 S CA -0.831 57.561 58.200 0.320 0.000 0.837 167 S CB 2.432 65.770 63.200 0.229 0.000 1.138 167 S HN 0.672 nan 8.310 nan 0.000 0.478 168 Q N -0.081 119.830 119.800 0.185 0.000 2.331 168 Q HA 0.663 5.000 4.340 -0.006 0.000 0.272 168 Q C -1.551 174.451 176.000 0.004 0.000 1.062 168 Q CA -0.647 55.154 55.803 -0.004 0.000 0.806 168 Q CB 1.951 30.502 28.738 -0.311 0.000 1.312 168 Q HN 0.712 nan 8.270 nan 0.000 0.431 169 R N 2.338 122.840 120.500 0.003 0.000 2.480 169 R HA 0.499 4.835 4.340 -0.006 0.000 0.306 169 R C -1.589 174.702 176.300 -0.014 0.000 0.958 169 R CA -0.278 55.818 56.100 -0.007 0.000 0.861 169 R CB 1.205 31.506 30.300 0.002 0.000 1.171 169 R HN 0.560 nan 8.270 nan 0.000 0.445 170 R N 5.928 126.414 120.500 -0.023 0.000 2.473 170 R HA 0.517 4.854 4.340 -0.006 0.000 0.303 170 R C -0.830 175.463 176.300 -0.012 0.000 1.002 170 R CA -0.705 55.386 56.100 -0.015 0.000 0.884 170 R CB 1.142 31.427 30.300 -0.025 0.000 1.173 170 R HN 0.759 nan 8.270 nan 0.000 0.464 171 I N -1.797 118.770 120.570 -0.004 0.000 2.827 171 I HA 0.485 4.652 4.170 -0.006 0.000 0.298 171 I C 0.124 176.252 176.117 0.017 0.000 1.235 171 I CA -1.104 60.199 61.300 0.004 0.000 1.021 171 I CB 2.196 40.196 38.000 -0.001 0.000 1.259 171 I HN 0.383 nan 8.210 nan 0.000 0.427 172 R N 3.325 123.841 120.500 0.025 0.000 3.758 172 R HA -0.192 4.144 4.340 -0.006 0.000 0.299 172 R C 0.899 177.211 176.300 0.020 0.000 1.182 172 R CA 1.103 57.221 56.100 0.029 0.000 0.809 172 R CB -2.304 28.027 30.300 0.052 0.000 1.249 172 R HN 1.930 nan 8.270 nan 0.000 0.497 173 G N -2.181 106.628 108.800 0.015 0.000 2.157 173 G HA2 -0.232 3.724 3.960 -0.006 0.000 0.248 173 G HA3 -0.232 3.724 3.960 -0.006 0.000 0.248 173 G C 0.387 175.294 174.900 0.013 0.000 0.979 173 G CA 0.427 45.535 45.100 0.013 0.000 0.650 173 G HN 0.886 nan 8.290 nan 0.000 0.529 174 G N -1.178 107.631 108.800 0.015 0.000 2.432 174 G HA2 0.731 4.688 3.960 -0.006 0.000 0.331 174 G HA3 0.731 4.688 3.960 -0.006 0.000 0.331 174 G C -0.776 174.143 174.900 0.032 0.000 1.170 174 G CA -0.234 44.875 45.100 0.014 0.000 0.943 174 G HN 0.960 nan 8.290 nan 0.000 0.483 175 V N 0.654 120.602 119.914 0.057 0.000 2.409 175 V HA 0.694 4.811 4.120 -0.006 0.000 0.291 175 V C 0.191 176.340 176.094 0.092 0.000 1.020 175 V CA -0.846 61.504 62.300 0.084 0.000 0.848 175 V CB 1.377 33.316 31.823 0.193 0.000 0.990 175 V HN 1.083 nan 8.190 nan 0.000 0.430 176 A N 4.918 127.781 122.820 0.073 0.000 2.277 176 A HA 0.756 5.072 4.320 -0.006 0.000 0.318 176 A C -0.593 177.059 177.584 0.113 0.000 1.339 176 A CA -0.467 51.635 52.037 0.109 0.000 0.875 176 A CB 0.932 19.992 19.000 0.100 0.000 1.158 176 A HN 0.663 nan 8.150 nan 0.000 0.514 177 V N 3.944 123.946 119.914 0.146 0.000 2.385 177 V HA 0.281 4.397 4.120 -0.006 0.000 0.269 177 V C 0.055 176.271 176.094 0.204 0.000 1.043 177 V CA -0.056 62.320 62.300 0.127 0.000 0.906 177 V CB 0.677 32.570 31.823 0.117 0.000 0.995 177 V HN 0.969 nan 8.190 nan 0.000 0.467 178 Q N 4.341 124.276 119.800 0.225 0.000 2.345 178 Q HA 0.778 5.114 4.340 -0.006 0.000 0.268 178 Q C -0.836 175.297 176.000 0.222 0.000 1.054 178 Q CA -0.576 55.403 55.803 0.294 0.000 0.835 178 Q CB 3.297 32.276 28.738 0.402 0.000 1.339 178 Q HN 0.740 nan 8.270 nan 0.000 0.447 179 I N 1.423 122.101 120.570 0.180 0.000 2.722 179 I HA 0.424 4.590 4.170 -0.006 0.000 0.295 179 I C -1.796 174.350 176.117 0.048 0.000 1.161 179 I CA -1.134 60.194 61.300 0.047 0.000 1.032 179 I CB 1.691 39.703 38.000 0.020 0.000 1.244 179 I HN 0.724 nan 8.210 nan 0.000 0.421 180 Y N 5.905 126.218 120.300 0.022 0.000 2.335 180 Y HA 0.749 5.296 4.550 -0.005 0.000 0.338 180 Y C -1.628 174.294 175.900 0.037 0.000 0.977 180 Y CA -1.287 56.802 58.100 -0.018 0.000 1.114 180 Y CB 0.869 39.332 38.460 0.005 0.000 1.182 180 Y HN 0.291 nan 8.280 nan 0.000 0.463 181 L N 5.057 126.383 121.223 0.171 0.000 2.298 181 L HA 0.378 4.714 4.340 -0.006 0.000 0.284 181 L C -0.419 176.584 176.870 0.222 0.000 1.013 181 L CA -0.855 54.104 54.840 0.199 0.000 0.824 181 L CB 1.575 43.756 42.059 0.203 0.000 1.221 181 L HN 0.920 nan 8.230 nan 0.000 0.418 182 C N 4.860 124.314 119.300 0.257 0.000 2.459 182 C HA 0.226 4.682 4.460 -0.006 0.000 0.358 182 C C 1.648 176.719 174.990 0.135 0.000 1.162 182 C CA -0.410 58.731 59.018 0.204 0.000 1.559 182 C CB -0.734 27.133 27.740 0.212 0.000 2.132 182 C HN 0.766 nan 8.230 nan 0.000 0.536 183 V N 5.075 125.057 119.914 0.113 0.000 2.331 183 V HA 0.077 4.194 4.120 -0.006 0.000 0.242 183 V C 1.377 177.512 176.094 0.068 0.000 1.034 183 V CA 1.661 64.008 62.300 0.079 0.000 1.027 183 V CB -0.411 31.479 31.823 0.112 0.000 0.667 183 V HN 0.919 nan 8.190 nan 0.000 0.457 184 S N -1.501 114.251 115.700 0.087 0.000 2.677 184 S HA 0.798 5.264 4.470 -0.006 0.000 0.304 184 S C 0.149 174.797 174.600 0.080 0.000 1.108 184 S CA -0.097 58.152 58.200 0.082 0.000 0.944 184 S CB 1.947 65.200 63.200 0.089 0.000 1.127 184 S HN 1.334 nan 8.310 nan 0.000 0.511 185 G N 0.737 109.581 108.800 0.072 0.000 2.584 185 G HA2 -0.027 3.929 3.960 -0.006 0.000 0.229 185 G HA3 -0.027 3.929 3.960 -0.006 0.000 0.229 185 G C -0.182 174.759 174.900 0.068 0.000 1.320 185 G CA -0.192 44.952 45.100 0.074 0.000 0.891 185 G HN 1.831 nan 8.290 nan 0.000 0.573 186 S N 0.112 115.856 115.700 0.074 0.000 2.442 186 S HA 0.605 5.072 4.470 -0.006 0.000 0.297 186 S C 1.535 176.183 174.600 0.080 0.000 1.131 186 S CA 0.622 58.863 58.200 0.068 0.000 1.092 186 S CB 1.047 64.286 63.200 0.066 0.000 0.998 186 S HN 2.017 nan 8.310 nan 0.000 0.478 187 G N 3.447 112.289 108.800 0.070 0.000 2.421 187 G HA2 0.017 3.973 3.960 -0.006 0.000 0.217 187 G HA3 0.017 3.973 3.960 -0.006 0.000 0.217 187 G C 1.456 176.400 174.900 0.073 0.000 1.143 187 G CA 0.686 45.831 45.100 0.076 0.000 0.784 187 G HN 0.937 nan 8.290 nan 0.000 0.541 188 A N 0.715 123.570 122.820 0.060 0.000 1.930 188 A HA 0.045 4.362 4.320 -0.006 0.000 0.217 188 A C 2.218 179.849 177.584 0.078 0.000 1.175 188 A CA 1.685 53.759 52.037 0.060 0.000 0.627 188 A CB -0.209 18.820 19.000 0.047 0.000 0.815 188 A HN 0.248 nan 8.150 nan 0.000 0.443 189 E N 0.308 120.556 120.200 0.080 0.000 2.106 189 E HA -0.161 4.185 4.350 -0.006 0.000 0.192 189 E C 2.161 178.799 176.600 0.064 0.000 0.984 189 E CA 1.070 57.518 56.400 0.081 0.000 0.806 189 E CB -0.324 29.429 29.700 0.089 0.000 0.750 189 E HN 0.658 nan 8.360 nan 0.000 0.458 190 R N 0.729 121.285 120.500 0.092 0.000 2.081 190 R HA -0.031 4.306 4.340 -0.006 0.000 0.235 190 R C 2.364 178.748 176.300 0.140 0.000 1.131 190 R CA 1.338 57.490 56.100 0.088 0.000 0.960 190 R CB -0.396 30.021 30.300 0.195 0.000 0.856 190 R HN 0.108 nan 8.270 nan 0.000 0.436 191 A N 1.547 124.519 122.820 0.253 0.000 1.898 191 A HA -0.099 4.217 4.320 -0.006 0.000 0.216 191 A C 0.873 178.546 177.584 0.147 0.000 1.181 191 A CA 0.929 53.148 52.037 0.304 0.000 0.620 191 A CB -0.180 18.928 19.000 0.180 0.000 0.819 191 A HN 0.176 nan 8.150 nan 0.000 0.442 195 R N 1.617 122.224 120.500 0.179 0.000 2.091 195 R HA -0.117 4.220 4.340 -0.006 0.000 0.238 195 R C 1.819 178.206 176.300 0.146 0.000 1.136 195 R CA 2.506 58.739 56.100 0.222 0.000 0.959 195 R CB -0.011 30.381 30.300 0.153 0.000 0.856 195 R HN 0.290 nan 8.270 nan 0.000 0.437 196 T N 0.812 115.412 114.554 0.077 0.000 2.833 196 T HA -0.155 4.192 4.350 -0.006 0.000 0.269 196 T C 1.229 175.948 174.700 0.030 0.000 1.054 196 T CA 1.359 63.501 62.100 0.070 0.000 1.135 196 T CB -0.336 68.610 68.868 0.130 0.000 0.869 196 T HN 0.304 nan 8.240 nan 0.000 0.466 197 F N 1.118 120.985 119.950 -0.138 0.000 2.075 197 F HA -0.131 4.392 4.527 -0.006 0.000 0.297 197 F C 1.916 177.583 175.800 -0.222 0.000 1.113 197 F CA 1.087 58.950 58.000 -0.229 0.000 1.218 197 F CB -0.726 38.028 39.000 -0.410 0.000 0.984 197 F HN 0.205 nan 8.300 nan 0.000 0.472 198 Y N 0.660 120.780 120.300 -0.299 0.000 2.224 198 Y HA -0.227 4.319 4.550 -0.006 0.000 0.289 198 Y C 2.459 178.106 175.900 -0.421 0.000 1.146 198 Y CA 1.202 59.029 58.100 -0.456 0.000 1.182 198 Y CB -0.587 37.769 38.460 -0.174 0.000 0.983 198 Y HN 0.085 nan 8.280 nan 0.000 0.524 199 D N 0.170 120.516 120.400 -0.090 0.000 2.104 199 D HA -0.160 4.477 4.640 -0.006 0.000 0.194 199 D C 1.893 178.104 176.300 -0.149 0.000 0.994 199 D CA 1.325 55.272 54.000 -0.089 0.000 0.830 199 D CB -0.113 40.677 40.800 -0.017 0.000 0.959 199 D HN 0.249 nan 8.370 nan 0.000 0.452 200 K N 0.473 120.765 120.400 -0.180 0.000 2.228 200 K HA 0.129 4.445 4.320 -0.006 0.000 0.202 200 K C 1.911 178.358 176.600 -0.255 0.000 1.051 200 K CA 0.485 56.670 56.287 -0.170 0.000 0.960 200 K CB -0.057 32.377 32.500 -0.111 0.000 0.743 200 K HN 0.049 nan 8.250 nan 0.000 0.458 201 A N 0.927 123.473 122.820 -0.456 0.000 1.930 201 A HA -0.025 4.291 4.320 -0.006 0.000 0.215 201 A C 2.393 179.783 177.584 -0.324 0.000 1.176 201 A CA 0.938 52.681 52.037 -0.489 0.000 0.632 201 A CB -0.283 18.123 19.000 -0.991 0.000 0.819 201 A HN 0.030 nan 8.150 nan 0.000 0.445 202 V N -1.094 118.604 119.914 -0.360 0.000 2.379 202 V HA 0.193 4.309 4.120 -0.006 0.000 0.243 202 V C 1.843 177.817 176.094 -0.200 0.000 1.035 202 V CA 1.010 63.109 62.300 -0.336 0.000 1.035 202 V CB -1.158 30.298 31.823 -0.611 0.000 0.673 202 V HN 1.229 nan 8.190 nan 0.000 0.457 203 A N 0.072 122.788 122.820 -0.173 0.000 2.687 203 A HA -0.048 4.268 4.320 -0.006 0.000 0.299 203 A C 1.583 179.126 177.584 -0.069 0.000 1.497 203 A CA 1.147 53.122 52.037 -0.103 0.000 0.751 203 A CB -1.862 17.086 19.000 -0.086 0.000 1.048 203 A HN 2.012 nan 8.150 nan 0.000 0.464 204 G N -2.069 106.694 108.800 -0.061 0.000 2.212 204 G HA2 -0.287 3.670 3.960 -0.006 0.000 0.267 204 G HA3 -0.287 3.670 3.960 -0.006 0.000 0.267 204 G C 0.057 174.946 174.900 -0.018 0.000 1.002 204 G CA 1.322 46.408 45.100 -0.023 0.000 0.729 204 G HN 1.328 nan 8.290 nan 0.000 0.517 205 Q N -0.483 119.297 119.800 -0.033 0.000 2.241 205 Q HA 0.524 4.861 4.340 -0.006 0.000 0.262 205 Q C -2.349 173.648 176.000 -0.005 0.000 1.014 205 Q CA -2.077 53.714 55.803 -0.021 0.000 0.885 205 Q CB 1.348 30.068 28.738 -0.031 0.000 1.311 205 Q HN 0.142 nan 8.270 nan 0.000 0.461 206 P HA 0.025 nan 4.420 nan 0.000 0.269 206 P C -0.988 176.320 177.300 0.014 0.000 1.215 206 P CA 0.079 63.187 63.100 0.014 0.000 0.780 206 P CB 0.610 32.316 31.700 0.010 0.000 0.898 207 T N -2.407 112.160 114.554 0.021 0.000 2.901 207 T HA 0.399 4.745 4.350 -0.006 0.000 0.293 207 T C 0.477 175.208 174.700 0.052 0.000 1.084 207 T CA -0.955 61.155 62.100 0.016 0.000 1.008 207 T CB 1.697 70.533 68.868 -0.054 0.000 1.170 207 T HN 0.162 nan 8.240 nan 0.000 0.509 208 K N 0.006 120.496 120.400 0.150 0.000 2.487 208 K HA 0.277 4.593 4.320 -0.006 0.000 0.192 208 K C -0.114 176.669 176.600 0.307 0.000 1.027 208 K CA 0.285 56.697 56.287 0.208 0.000 1.054 208 K CB -0.315 32.321 32.500 0.227 0.000 0.824 208 K HN 0.657 nan 8.250 nan 0.000 0.510 209 F N -4.197 115.804 119.950 0.085 0.000 2.711 209 F HA 0.367 4.891 4.527 -0.006 0.000 0.313 209 F C -0.800 175.036 175.800 0.060 0.000 1.141 209 F CA -1.595 56.445 58.000 0.067 0.000 0.941 209 F CB 0.904 39.951 39.000 0.078 0.000 1.349 209 F HN -0.460 nan 8.300 nan 0.000 0.464 210 V N 3.702 123.611 119.914 -0.009 0.000 2.326 210 V HA 0.088 4.204 4.120 -0.006 0.000 0.249 210 V C -0.553 175.386 176.094 -0.257 0.000 1.114 210 V CA -0.431 61.731 62.300 -0.229 0.000 1.028 210 V CB -1.349 30.406 31.823 -0.113 0.000 1.170 210 V HN 0.657 nan 8.190 nan 0.000 0.494 211 Y N 5.945 125.910 120.300 -0.559 0.000 2.397 211 Y HA 0.594 5.140 4.550 -0.006 0.000 0.335 211 Y C -1.915 173.760 175.900 -0.376 0.000 1.213 211 Y CA -3.721 54.085 58.100 -0.491 0.000 1.391 211 Y CB -0.490 37.538 38.460 -0.720 0.000 1.293 211 Y HN 0.397 nan 8.280 nan 0.000 0.557 212 P HA 0.080 nan 4.420 nan 0.000 0.268 212 P C -0.771 176.425 177.300 -0.173 0.000 1.205 212 P CA -0.205 62.780 63.100 -0.192 0.000 0.771 212 P CB 0.770 32.435 31.700 -0.059 0.000 0.858 213 R N 3.369 123.796 120.500 -0.121 0.000 2.369 213 R HA 0.335 4.671 4.340 -0.006 0.000 0.310 213 R C 0.143 176.448 176.300 0.009 0.000 1.141 213 R CA -0.989 55.086 56.100 -0.041 0.000 1.116 213 R CB -0.222 30.026 30.300 -0.086 0.000 1.135 213 R HN 0.447 nan 8.270 nan 0.000 0.529 214 I N 2.619 123.230 120.570 0.069 0.000 2.668 214 I HA -0.040 4.126 4.170 -0.006 0.000 0.285 214 I C 0.561 176.720 176.117 0.070 0.000 1.168 214 I CA 0.259 61.620 61.300 0.101 0.000 1.424 214 I CB -0.061 38.057 38.000 0.197 0.000 1.377 214 I HN 0.043 nan 8.210 nan 0.000 0.560 215 K N 8.861 129.287 120.400 0.044 0.000 2.530 215 K HA 0.375 4.692 4.320 -0.006 0.000 0.230 215 K C -1.797 174.819 176.600 0.026 0.000 1.002 215 K CA -1.936 54.367 56.287 0.028 0.000 1.014 215 K CB 1.221 33.724 32.500 0.006 0.000 1.286 215 K HN 0.132 nan 8.250 nan 0.000 0.480 216 P HA -0.303 nan 4.420 nan 0.000 0.218 216 P C 0.881 178.193 177.300 0.021 0.000 1.154 216 P CA 1.326 64.452 63.100 0.042 0.000 0.872 216 P CB 0.322 32.055 31.700 0.054 0.000 0.790 217 E N 0.199 120.409 120.200 0.016 0.000 2.333 217 E HA -0.117 4.229 4.350 -0.006 0.000 0.198 217 E C 0.722 177.320 176.600 -0.003 0.000 1.007 217 E CA 1.138 57.544 56.400 0.009 0.000 0.845 217 E CB -1.295 28.410 29.700 0.008 0.000 0.766 217 E HN 0.318 nan 8.360 nan 0.000 0.507 221 S N 0.709 116.436 115.700 0.045 0.000 2.632 221 S HA 0.545 5.012 4.470 -0.006 0.000 0.267 221 S C 1.111 175.667 174.600 -0.075 0.000 1.276 221 S CA -0.240 57.980 58.200 0.034 0.000 0.998 221 S CB 0.477 63.702 63.200 0.041 0.000 0.953 221 S HN 0.855 nan 8.310 nan 0.000 0.547 222 L N 1.275 122.397 121.223 -0.168 0.000 2.083 222 L HA -0.108 4.229 4.340 -0.006 0.000 0.209 222 L C 2.879 179.563 176.870 -0.310 0.000 1.083 222 L CA 1.281 55.869 54.840 -0.419 0.000 0.752 222 L CB -0.770 40.954 42.059 -0.559 0.000 0.899 222 L HN 0.787 nan 8.230 nan 0.000 0.433 223 S N -0.353 115.266 115.700 -0.135 0.000 2.370 223 S HA -0.210 4.256 4.470 -0.006 0.000 0.226 223 S C 1.805 176.388 174.600 -0.028 0.000 1.033 223 S CA 1.403 59.593 58.200 -0.016 0.000 1.011 223 S CB -0.175 63.064 63.200 0.065 0.000 0.852 223 S HN 0.479 nan 8.310 nan 0.000 0.457 224 E N 0.716 120.894 120.200 -0.037 0.000 2.106 224 E HA -0.047 4.300 4.350 -0.006 0.000 0.192 224 E C 1.989 178.555 176.600 -0.057 0.000 0.984 224 E CA 0.808 57.192 56.400 -0.026 0.000 0.806 224 E CB -0.203 29.491 29.700 -0.009 0.000 0.750 224 E HN 0.422 nan 8.360 nan 0.000 0.458 225 L N 0.391 121.545 121.223 -0.115 0.000 2.131 225 L HA -0.092 4.245 4.340 -0.006 0.000 0.206 225 L C 2.213 178.991 176.870 -0.153 0.000 1.087 225 L CA 0.701 55.455 54.840 -0.145 0.000 0.767 225 L CB -0.149 41.772 42.059 -0.230 0.000 0.917 225 L HN 0.143 nan 8.230 nan 0.000 0.441 226 L N -0.546 120.564 121.223 -0.188 0.000 2.492 226 L HA 0.130 4.467 4.340 -0.006 0.000 0.223 226 L C 1.587 178.441 176.870 -0.027 0.000 1.132 226 L CA 0.640 55.402 54.840 -0.131 0.000 0.850 226 L CB -0.508 41.440 42.059 -0.185 0.000 0.966 226 L HN 0.510 nan 8.230 nan 0.000 0.454 227 G N 0.729 109.518 108.800 -0.018 0.000 2.184 227 G HA2 -0.281 3.675 3.960 -0.006 0.000 0.264 227 G HA3 -0.281 3.675 3.960 -0.006 0.000 0.264 227 G C 0.161 175.087 174.900 0.043 0.000 0.975 227 G CA 0.552 45.658 45.100 0.011 0.000 0.642 227 G HN 0.550 nan 8.290 nan 0.000 0.536 228 Q N -0.923 118.932 119.800 0.091 0.000 2.379 228 Q HA 0.673 5.009 4.340 -0.006 0.000 0.278 228 Q C -3.361 172.752 176.000 0.187 0.000 1.068 228 Q CA -2.405 53.461 55.803 0.105 0.000 0.816 228 Q CB 2.385 31.172 28.738 0.082 0.000 1.387 228 Q HN 0.102 nan 8.270 nan 0.000 0.413 229 P HA 0.129 nan 4.420 nan 0.000 0.267 229 P C -1.400 175.949 177.300 0.081 0.000 1.205 229 P CA 0.342 63.506 63.100 0.108 0.000 0.765 229 P CB 0.315 32.038 31.700 0.040 0.000 0.828 230 H N 0.736 119.821 119.070 0.026 0.000 2.768 230 H HA 0.511 5.064 4.556 -0.006 0.000 0.371 230 H C 0.230 175.583 175.328 0.043 0.000 1.151 230 H CA -0.553 55.520 56.048 0.041 0.000 1.165 230 H CB 1.253 31.053 29.762 0.062 0.000 1.722 230 H HN 0.379 nan 8.280 nan 0.000 0.543 231 N N -0.453 118.331 118.700 0.141 0.000 2.531 231 N HA 0.226 4.963 4.740 -0.006 0.000 0.290 231 N C 0.304 175.882 175.510 0.113 0.000 1.257 231 N CA -0.887 52.225 53.050 0.103 0.000 0.863 231 N CB 0.533 39.055 38.487 0.058 0.000 1.320 231 N HN 0.231 nan 8.380 nan 0.000 0.538 232 V N -0.005 119.966 119.914 0.094 0.000 2.332 232 V HA -0.275 3.842 4.120 -0.006 0.000 0.248 232 V C 2.323 178.465 176.094 0.080 0.000 1.055 232 V CA 2.540 64.895 62.300 0.093 0.000 1.038 232 V CB -1.267 30.606 31.823 0.083 0.000 0.651 232 V HN 0.888 nan 8.190 nan 0.000 0.450 233 S N -0.289 115.447 115.700 0.060 0.000 2.382 233 S HA -0.233 4.234 4.470 -0.006 0.000 0.228 233 S C 1.648 176.266 174.600 0.031 0.000 1.027 233 S CA 1.481 59.706 58.200 0.042 0.000 0.991 233 S CB -0.527 62.687 63.200 0.024 0.000 0.823 233 S HN 0.618 nan 8.310 nan 0.000 0.469 234 D N 1.726 122.152 120.400 0.043 0.000 2.097 234 D HA -0.052 4.585 4.640 -0.006 0.000 0.195 234 D C 2.164 178.493 176.300 0.050 0.000 0.989 234 D CA 1.268 55.290 54.000 0.037 0.000 0.827 234 D CB -0.519 40.312 40.800 0.051 0.000 0.966 234 D HN 0.365 nan 8.370 nan 0.000 0.456 235 V N 1.288 121.264 119.914 0.103 0.000 2.515 235 V HA -0.179 3.937 4.120 -0.006 0.000 0.250 235 V C 2.407 178.506 176.094 0.008 0.000 1.058 235 V CA 0.804 63.153 62.300 0.082 0.000 1.064 235 V CB -0.374 31.556 31.823 0.179 0.000 0.675 235 V HN 0.105 nan 8.190 nan 0.000 0.461 236 L N 0.062 121.300 121.223 0.025 0.000 2.027 236 L HA -0.108 4.228 4.340 -0.006 0.000 0.206 236 L C 2.200 179.025 176.870 -0.076 0.000 1.074 236 L CA 1.891 56.732 54.840 0.003 0.000 0.745 236 L CB -0.782 41.310 42.059 0.056 0.000 0.898 236 L HN 0.286 nan 8.230 nan 0.000 0.433 237 L N -0.132 121.050 121.223 -0.068 0.000 2.042 237 L HA -0.244 4.093 4.340 -0.006 0.000 0.210 237 L C 2.470 179.259 176.870 -0.136 0.000 1.076 237 L CA 1.927 56.706 54.840 -0.103 0.000 0.749 237 L CB -0.767 41.249 42.059 -0.071 0.000 0.893 237 L HN 0.288 nan 8.230 nan 0.000 0.432 238 K N -0.559 119.755 120.400 -0.144 0.000 2.032 238 K HA -0.163 4.154 4.320 -0.006 0.000 0.209 238 K C 2.094 178.568 176.600 -0.210 0.000 1.048 238 K CA 1.492 57.654 56.287 -0.208 0.000 0.927 238 K CB -0.478 31.818 32.500 -0.340 0.000 0.712 238 K HN 0.513 nan 8.250 nan 0.000 0.441 239 A N 1.342 124.048 122.820 -0.190 0.000 1.902 239 A HA -0.104 4.212 4.320 -0.006 0.000 0.217 239 A C 1.062 178.513 177.584 -0.220 0.000 1.181 239 A CA 0.908 52.835 52.037 -0.184 0.000 0.623 239 A CB -0.393 18.530 19.000 -0.128 0.000 0.818 239 A HN 0.053 nan 8.150 nan 0.000 0.443 243 L N 2.125 123.256 121.223 -0.154 0.000 2.027 243 L HA -0.097 4.240 4.340 -0.006 0.000 0.206 243 L C 3.010 179.811 176.870 -0.114 0.000 1.074 243 L CA 1.990 56.702 54.840 -0.212 0.000 0.745 243 L CB -0.637 41.201 42.059 -0.368 0.000 0.898 243 L HN 0.463 nan 8.230 nan 0.000 0.433 244 Q N -0.067 119.670 119.800 -0.106 0.000 2.119 244 Q HA -0.256 4.081 4.340 -0.006 0.000 0.201 244 Q C 1.924 177.900 176.000 -0.041 0.000 0.972 244 Q CA 1.305 57.067 55.803 -0.069 0.000 0.847 244 Q CB -0.483 28.209 28.738 -0.076 0.000 0.903 244 Q HN 0.548 nan 8.270 nan 0.000 0.433 245 Q N -0.094 119.685 119.800 -0.035 0.000 2.368 245 Q HA -0.113 4.223 4.340 -0.006 0.000 0.210 245 Q C 1.176 177.078 176.000 -0.162 0.000 0.982 245 Q CA 0.968 56.723 55.803 -0.080 0.000 0.884 245 Q CB 0.042 28.736 28.738 -0.074 0.000 0.933 245 Q HN 0.594 nan 8.270 nan 0.000 0.460 246 H N -1.978 117.043 119.070 -0.082 0.000 2.520 246 H HA 0.182 4.736 4.556 -0.003 0.000 0.284 246 H C 0.909 176.210 175.328 -0.046 0.000 1.037 246 H CA 0.658 56.667 56.048 -0.065 0.000 1.168 246 H CB 1.147 30.860 29.762 -0.081 0.000 1.497 246 H HN 0.430 nan 8.280 nan 0.000 0.547 247 G N 0.738 109.550 108.800 0.021 0.000 2.179 247 G HA2 -0.213 3.744 3.960 -0.006 0.000 0.220 247 G HA3 -0.213 3.744 3.960 -0.006 0.000 0.220 247 G C 0.330 175.256 174.900 0.043 0.000 0.990 247 G CA 0.009 45.123 45.100 0.025 0.000 0.646 247 G HN 0.574 nan 8.290 nan 0.000 0.517 248 A N 0.265 123.095 122.820 0.017 0.000 2.309 248 A HA 0.758 5.075 4.320 -0.006 0.000 0.298 248 A C 0.566 178.174 177.584 0.041 0.000 1.165 248 A CA 0.474 52.538 52.037 0.045 0.000 0.821 248 A CB 0.856 19.776 19.000 -0.134 0.000 1.102 248 A HN 0.996 nan 8.150 nan 0.000 0.500 249 S N 2.342 118.104 115.700 0.104 0.000 2.592 249 S HA 0.326 4.793 4.470 -0.006 0.000 0.305 249 S C -0.435 174.229 174.600 0.106 0.000 1.118 249 S CA -0.379 57.867 58.200 0.076 0.000 1.075 249 S CB -0.288 62.956 63.200 0.073 0.000 1.107 249 S HN 0.508 nan 8.310 nan 0.000 0.503 250 L N 3.904 125.164 121.223 0.063 0.000 2.361 250 L HA 0.362 4.699 4.340 -0.006 0.000 0.278 250 L C -0.319 176.612 176.870 0.102 0.000 1.113 250 L CA 0.439 55.331 54.840 0.087 0.000 0.849 250 L CB 0.146 42.191 42.059 -0.024 0.000 1.155 250 L HN 0.532 nan 8.230 nan 0.000 0.452 251 L N 3.514 124.828 121.223 0.150 0.000 2.343 251 L HA 0.382 4.718 4.340 -0.006 0.000 0.278 251 L C 0.120 177.085 176.870 0.159 0.000 0.996 251 L CA -0.583 54.333 54.840 0.127 0.000 0.831 251 L CB 1.611 43.725 42.059 0.092 0.000 1.232 251 L HN 0.478 nan 8.230 nan 0.000 0.413 252 T N 1.969 116.619 114.554 0.160 0.000 2.775 252 T HA 0.212 4.558 4.350 -0.006 0.000 0.281 252 T C -0.007 174.724 174.700 0.052 0.000 0.908 252 T CA 0.094 62.279 62.100 0.141 0.000 1.123 252 T CB 0.408 69.370 68.868 0.156 0.000 0.879 252 T HN 0.458 nan 8.240 nan 0.000 0.547 253 E N 1.884 122.089 120.200 0.009 0.000 2.423 253 E HA 0.705 5.052 4.350 -0.006 0.000 0.269 253 E C -0.540 176.032 176.600 -0.047 0.000 0.948 253 E CA -0.712 55.686 56.400 -0.004 0.000 0.802 253 E CB 1.944 31.648 29.700 0.006 0.000 1.339 253 E HN 0.369 nan 8.360 nan 0.000 0.445 254 S N 0.130 115.820 115.700 -0.016 0.000 2.766 254 S HA 0.597 5.063 4.470 -0.006 0.000 0.307 254 S C -0.495 174.054 174.600 -0.085 0.000 1.121 254 S CA -0.760 57.430 58.200 -0.017 0.000 0.980 254 S CB 0.275 63.544 63.200 0.115 0.000 1.159 254 S HN 0.443 nan 8.310 nan 0.000 0.546 255 L N 2.542 123.623 121.223 -0.237 0.000 2.464 255 L HA 0.286 4.622 4.340 -0.006 0.000 0.264 255 L C 0.960 177.695 176.870 -0.223 0.000 1.199 255 L CA -0.522 54.057 54.840 -0.435 0.000 0.818 255 L CB 0.673 42.059 42.059 -1.121 0.000 1.102 255 L HN 0.804 nan 8.230 nan 0.000 0.473 256 S N 0.866 116.476 115.700 -0.150 0.000 2.655 256 S HA 0.365 4.831 4.470 -0.006 0.000 0.265 256 S C 0.998 175.655 174.600 0.096 0.000 1.240 256 S CA -0.210 57.992 58.200 0.005 0.000 0.986 256 S CB 1.415 64.615 63.200 -0.000 0.000 0.985 256 S HN 0.678 nan 8.310 nan 0.000 0.562 257 A N 0.564 123.488 122.820 0.173 0.000 1.902 257 A HA -0.109 4.207 4.320 -0.006 0.000 0.217 257 A C 1.844 179.543 177.584 0.192 0.000 1.181 257 A CA 1.681 53.862 52.037 0.240 0.000 0.623 257 A CB -1.135 17.955 19.000 0.150 0.000 0.818 257 A HN 0.902 nan 8.150 nan 0.000 0.443 258 D N -0.527 119.936 120.400 0.106 0.000 2.144 258 D HA -0.124 4.513 4.640 -0.006 0.000 0.200 258 D C 1.863 178.209 176.300 0.077 0.000 0.978 258 D CA 1.356 55.404 54.000 0.080 0.000 0.833 258 D CB -0.207 40.620 40.800 0.044 0.000 0.961 258 D HN 0.648 nan 8.370 nan 0.000 0.470 259 E N -0.188 120.028 120.200 0.026 0.000 2.106 259 E HA -0.155 4.192 4.350 -0.006 0.000 0.192 259 E C 2.031 178.649 176.600 0.029 0.000 0.984 259 E CA 0.606 56.989 56.400 -0.027 0.000 0.806 259 E CB -0.126 29.477 29.700 -0.162 0.000 0.750 259 E HN 0.420 nan 8.360 nan 0.000 0.458 260 W N 0.701 122.062 121.300 0.101 0.000 2.374 260 W HA -0.154 4.502 4.660 -0.006 0.000 0.288 260 W C 2.190 178.793 176.519 0.140 0.000 1.218 260 W CA -0.047 57.368 57.345 0.116 0.000 1.245 260 W CB -0.119 29.377 29.460 0.060 0.000 1.126 260 W HN 0.146 nan 8.180 nan 0.000 0.545 261 L N 0.249 121.658 121.223 0.310 0.000 2.027 261 L HA -0.151 4.185 4.340 -0.006 0.000 0.206 261 L C 2.083 179.031 176.870 0.129 0.000 1.074 261 L CA 1.901 56.852 54.840 0.185 0.000 0.745 261 L CB -0.999 41.128 42.059 0.114 0.000 0.898 261 L HN -0.010 nan 8.230 nan 0.000 0.433 262 L N -1.721 119.567 121.223 0.107 0.000 2.083 262 L HA -0.243 4.093 4.340 -0.006 0.000 0.209 262 L C 2.537 179.470 176.870 0.105 0.000 1.083 262 L CA 1.574 56.433 54.840 0.031 0.000 0.752 262 L CB -0.955 41.148 42.059 0.073 0.000 0.899 262 L HN 0.375 nan 8.230 nan 0.000 0.433 263 Y N 1.262 121.622 120.300 0.100 0.000 2.097 263 Y HA -0.265 4.282 4.550 -0.006 0.000 0.282 263 Y C 2.648 178.627 175.900 0.132 0.000 1.152 263 Y CA 1.697 59.850 58.100 0.088 0.000 1.136 263 Y CB -0.072 38.398 38.460 0.016 0.000 0.975 263 Y HN 0.103 nan 8.280 nan 0.000 0.498 264 E N 0.579 120.849 120.200 0.118 0.000 2.058 264 E HA -0.260 4.086 4.350 -0.006 0.000 0.194 264 E C 2.117 178.702 176.600 -0.026 0.000 0.997 264 E CA 1.867 58.289 56.400 0.037 0.000 0.801 264 E CB -0.522 29.262 29.700 0.140 0.000 0.746 264 E HN 0.713 nan 8.360 nan 0.000 0.450 265 Q N -0.282 119.496 119.800 -0.037 0.000 2.050 265 Q HA -0.170 4.166 4.340 -0.006 0.000 0.202 265 Q C 2.236 178.173 176.000 -0.105 0.000 0.980 265 Q CA 1.160 56.907 55.803 -0.094 0.000 0.840 265 Q CB -0.269 28.378 28.738 -0.151 0.000 0.898 265 Q HN 0.432 nan 8.270 nan 0.000 0.424 266 H N -0.614 118.407 119.070 -0.081 0.000 2.353 266 H HA -0.117 4.435 4.556 -0.006 0.000 0.300 266 H C 1.834 177.092 175.328 -0.115 0.000 1.090 266 H CA 1.128 57.123 56.048 -0.089 0.000 1.327 266 H CB -0.311 29.406 29.762 -0.075 0.000 1.383 266 H HN 0.223 nan 8.280 nan 0.000 0.508 267 F N 1.280 121.067 119.950 -0.272 0.000 2.234 267 F HA -0.054 4.469 4.527 -0.006 0.000 0.299 267 F C 2.459 178.152 175.800 -0.178 0.000 1.087 267 F CA 0.956 58.755 58.000 -0.335 0.000 1.340 267 F CB -0.361 38.252 39.000 -0.644 0.000 1.031 267 F HN 0.095 nan 8.300 nan 0.000 0.500 268 A N 0.456 123.150 122.820 -0.210 0.000 1.898 268 A HA -0.152 4.165 4.320 -0.006 0.000 0.216 268 A C 2.467 179.918 177.584 -0.221 0.000 1.181 268 A CA 1.493 53.384 52.037 -0.244 0.000 0.620 268 A CB -0.750 18.183 19.000 -0.112 0.000 0.819 268 A HN 0.383 nan 8.150 nan 0.000 0.442 269 R N -0.445 119.974 120.500 -0.136 0.000 2.070 269 R HA -0.071 4.265 4.340 -0.006 0.000 0.233 269 R C 2.069 178.301 176.300 -0.114 0.000 1.137 269 R CA 1.728 57.773 56.100 -0.093 0.000 0.945 269 R CB -0.442 29.840 30.300 -0.029 0.000 0.845 269 R HN 0.577 nan 8.270 nan 0.000 0.430 270 I N -0.032 120.470 120.570 -0.114 0.000 2.163 270 I HA -0.320 3.847 4.170 -0.006 0.000 0.243 270 I C 2.573 178.581 176.117 -0.181 0.000 1.085 270 I CA 1.487 62.729 61.300 -0.097 0.000 1.347 270 I CB -0.375 37.615 38.000 -0.016 0.000 1.044 270 I HN 0.224 nan 8.210 nan 0.000 0.408 271 S N 0.012 115.473 115.700 -0.397 0.000 2.399 271 S HA -0.234 4.232 4.470 -0.006 0.000 0.231 271 S C 2.047 176.498 174.600 -0.249 0.000 1.022 271 S CA 1.639 59.573 58.200 -0.444 0.000 0.983 271 S CB -0.281 62.415 63.200 -0.839 0.000 0.803 271 S HN 0.477 nan 8.310 nan 0.000 0.480 272 E N 0.864 120.943 120.200 -0.202 0.000 2.112 272 E HA -0.055 4.292 4.350 -0.006 0.000 0.190 272 E C 2.085 178.632 176.600 -0.089 0.000 0.979 272 E CA 0.544 56.867 56.400 -0.128 0.000 0.814 272 E CB -0.176 29.458 29.700 -0.110 0.000 0.762 272 E HN 0.524 nan 8.360 nan 0.000 0.460 273 R N 0.734 121.184 120.500 -0.083 0.000 2.148 273 R HA -0.028 4.308 4.340 -0.006 0.000 0.227 273 R C 2.389 178.662 176.300 -0.046 0.000 1.103 273 R CA 1.088 57.154 56.100 -0.056 0.000 0.983 273 R CB -0.342 29.928 30.300 -0.049 0.000 0.874 273 R HN 0.274 nan 8.270 nan 0.000 0.451 274 N N 1.855 120.523 118.700 -0.053 0.000 2.173 274 N HA -0.183 4.553 4.740 -0.006 0.000 0.184 274 N C 1.723 177.211 175.510 -0.036 0.000 1.025 274 N CA 1.477 54.507 53.050 -0.034 0.000 0.852 274 N CB 0.193 38.663 38.487 -0.029 0.000 0.998 274 N HN 0.342 nan 8.380 nan 0.000 0.427 275 E N 0.895 121.064 120.200 -0.053 0.000 2.085 275 E HA -0.206 4.140 4.350 -0.006 0.000 0.194 275 E C 1.836 178.417 176.600 -0.031 0.000 0.994 275 E CA 1.295 57.669 56.400 -0.043 0.000 0.801 275 E CB -0.051 29.617 29.700 -0.054 0.000 0.743 275 E HN 0.089 nan 8.360 nan 0.000 0.453 276 K N 0.960 121.340 120.400 -0.033 0.000 1.965 276 K HA 0.018 4.335 4.320 -0.006 0.000 0.214 276 K C 2.097 178.687 176.600 -0.016 0.000 1.046 276 K CA 1.591 57.864 56.287 -0.024 0.000 0.944 276 K CB -0.768 31.716 32.500 -0.027 0.000 0.726 276 K HN 0.151 nan 8.250 nan 0.000 0.441 277 L N 0.609 121.822 121.223 -0.016 0.000 2.386 277 L HA -0.218 4.119 4.340 -0.006 0.000 0.220 277 L C 0.731 177.601 176.870 -0.001 0.000 1.115 277 L CA 0.749 55.584 54.840 -0.009 0.000 0.780 277 L CB -0.579 41.473 42.059 -0.012 0.000 0.902 277 L HN 0.111 nan 8.230 nan 0.000 0.442 278 L N 0.000 121.220 121.223 -0.005 0.000 2.949 278 L HA 0.000 4.337 4.340 -0.006 0.000 0.249 278 L CA 0.000 54.841 54.840 0.001 0.000 0.813 278 L CB 0.000 42.057 42.059 -0.003 0.000 0.961 278 L HN 0.000 nan 8.230 nan 0.000 0.502