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 1rvf_1_1 DATA FIRST_RESID 17 DATA SEQUENCE TVASISSGPK HTQKVPILTA NETGATMPVL PSDSIETRTT YMHFNGSETD DATA SEQUENCE VECFLGRAAC VHVTEIQNKD ATGIDNHREA KLFNDWKINL SSLVQLRKKL DATA SEQUENCE ELFTYVRFDS EYTILATASQ PDSANYSSNL VVQAMYVPPG APNPKEWDDY DATA SEQUENCE TWQSASNPSV FFKVGDTSRF SVPYVGLASA YNCFYDGYSH DDAETQYGIT DATA SEQUENCE VLNHMGSMAF RIVNEHDEHK TLVKIRVYHR AKHVEAWIPR APRALPYTSI DATA SEQUENCE GRTNYPKNTE PVIKKRKGDI KSY 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 17 T HA 0.000 nan 4.350 nan 0.000 0.228 17 T C 0.000 174.743 174.700 0.071 0.000 1.109 17 T CA 0.000 62.134 62.100 0.057 0.000 1.349 17 T CB 0.000 68.883 68.868 0.025 0.000 0.612 18 V N -0.385 119.503 119.914 -0.043 0.000 2.823 18 V HA 0.874 4.994 4.120 -0.000 0.000 0.312 18 V C 0.754 176.746 176.094 -0.169 0.000 1.072 18 V CA 0.151 62.318 62.300 -0.221 0.000 0.937 18 V CB 1.302 32.972 31.823 -0.254 0.000 1.013 18 V HN 1.361 nan 8.190 nan 0.000 0.430 19 A N 4.357 127.034 122.820 -0.239 0.000 1.835 19 A HA 0.448 4.768 4.320 -0.000 0.000 0.213 19 A C 1.042 178.558 177.584 -0.115 0.000 1.210 19 A CA 1.239 53.200 52.037 -0.126 0.000 0.605 19 A CB -0.443 18.494 19.000 -0.105 0.000 0.860 19 A HN 2.096 nan 8.150 nan 0.000 0.447 20 S N -0.614 114.993 115.700 -0.156 0.000 2.584 20 S HA 0.498 4.968 4.470 -0.000 0.000 0.280 20 S C -0.359 174.162 174.600 -0.132 0.000 1.162 20 S CA -0.761 57.371 58.200 -0.113 0.000 0.951 20 S CB 0.562 63.720 63.200 -0.070 0.000 1.108 20 S HN 0.975 nan 8.310 nan 0.000 0.464 21 I N 1.223 121.730 120.570 -0.106 0.000 3.381 21 I HA 0.423 4.593 4.170 -0.000 0.000 0.275 21 I C 0.459 176.540 176.117 -0.061 0.000 1.252 21 I CA -0.186 61.061 61.300 -0.088 0.000 1.292 21 I CB -0.969 36.995 38.000 -0.060 0.000 1.396 21 I HN 0.722 nan 8.210 nan 0.000 0.637 22 S N 1.896 117.570 115.700 -0.044 0.000 2.584 22 S HA 0.441 4.911 4.470 -0.000 0.000 0.273 22 S C 0.189 174.777 174.600 -0.019 0.000 1.311 22 S CA -0.547 57.638 58.200 -0.026 0.000 1.034 22 S CB 0.985 64.176 63.200 -0.015 0.000 0.939 22 S HN 0.709 nan 8.310 nan 0.000 0.513 23 S N 0.246 115.937 115.700 -0.014 0.000 2.548 23 S HA 0.712 5.182 4.470 -0.000 0.000 0.276 23 S C 0.130 174.728 174.600 -0.004 0.000 1.129 23 S CA -0.648 57.547 58.200 -0.009 0.000 0.931 23 S CB 1.265 64.458 63.200 -0.011 0.000 1.068 23 S HN 0.911 nan 8.310 nan 0.000 0.480 24 G N 2.997 111.797 108.800 0.001 0.000 2.642 24 G HA2 0.707 4.666 3.960 -0.000 0.000 0.291 24 G HA3 0.707 4.666 3.960 -0.000 0.000 0.291 24 G C -2.723 172.182 174.900 0.008 0.000 1.345 24 G CA -1.458 43.644 45.100 0.005 0.000 1.043 24 G HN 0.517 nan 8.290 nan 0.000 0.528 25 P HA 0.241 nan 4.420 nan 0.000 0.278 25 P C -0.457 176.859 177.300 0.028 0.000 1.270 25 P CA 0.039 63.151 63.100 0.020 0.000 0.800 25 P CB 0.505 32.221 31.700 0.026 0.000 1.142 26 K N -2.379 118.046 120.400 0.041 0.000 2.308 26 K HA 0.588 4.908 4.320 -0.000 0.000 0.268 26 K C -1.218 175.462 176.600 0.132 0.000 0.992 26 K CA -0.726 55.597 56.287 0.061 0.000 0.836 26 K CB 1.496 34.014 32.500 0.031 0.000 1.507 26 K HN 0.669 nan 8.250 nan 0.000 0.394 27 H N 0.198 119.267 119.070 -0.002 0.000 6.149 27 H HA 0.024 4.580 4.556 -0.000 0.000 0.877 27 H C -1.735 173.592 175.328 -0.001 0.000 1.986 27 H CA -0.046 56.002 56.048 -0.001 0.000 1.427 27 H CB 0.032 29.794 29.762 -0.001 0.000 4.578 27 H HN 0.842 nan 8.280 nan 0.000 0.668 28 T N 0.483 115.132 114.554 0.158 0.000 2.598 28 T HA 0.242 4.591 4.350 -0.000 0.000 0.289 28 T C 0.363 175.109 174.700 0.078 0.000 1.056 28 T CA -0.761 61.404 62.100 0.109 0.000 1.088 28 T CB 1.661 70.563 68.868 0.057 0.000 1.519 28 T HN 0.335 nan 8.240 nan 0.000 0.488 29 Q N -0.302 119.527 119.800 0.048 0.000 2.378 29 Q HA 0.302 4.642 4.340 -0.000 0.000 0.229 29 Q C 0.140 176.152 176.000 0.020 0.000 0.882 29 Q CA 0.391 56.213 55.803 0.031 0.000 0.936 29 Q CB 0.373 29.127 28.738 0.026 0.000 1.092 29 Q HN 0.521 nan 8.270 nan 0.000 0.535 30 K N 1.595 122.006 120.400 0.020 0.000 2.219 30 K HA 0.275 4.595 4.320 -0.000 0.000 0.280 30 K C -0.999 175.606 176.600 0.008 0.000 1.104 30 K CA -0.155 56.139 56.287 0.012 0.000 0.925 30 K CB 0.750 33.257 32.500 0.012 0.000 1.261 30 K HN -0.167 nan 8.250 nan 0.000 0.445 31 V N 6.786 126.702 119.914 0.004 0.000 2.288 31 V HA 0.096 4.216 4.120 -0.000 0.000 0.266 31 V C -1.398 174.694 176.094 -0.002 0.000 1.048 31 V CA -1.446 60.853 62.300 -0.002 0.000 0.842 31 V CB 0.968 32.788 31.823 -0.005 0.000 1.064 31 V HN 0.693 nan 8.190 nan 0.000 0.472 32 P HA -0.112 nan 4.420 nan 0.000 0.215 32 P C 1.234 178.532 177.300 -0.004 0.000 1.157 32 P CA 1.263 64.362 63.100 -0.002 0.000 0.863 32 P CB 0.082 31.781 31.700 -0.003 0.000 0.787 33 I N -3.545 117.022 120.570 -0.006 0.000 3.688 33 I HA 0.184 4.354 4.170 -0.000 0.000 0.307 33 I C 0.062 176.176 176.117 -0.006 0.000 1.287 33 I CA 0.347 61.643 61.300 -0.006 0.000 1.192 33 I CB -0.847 37.149 38.000 -0.008 0.000 1.043 33 I HN -0.168 nan 8.210 nan 0.000 0.442 34 L N 1.844 123.064 121.223 -0.005 0.000 2.427 34 L HA 0.434 4.774 4.340 -0.000 0.000 0.264 34 L C -0.161 176.708 176.870 -0.002 0.000 0.989 34 L CA -0.115 54.722 54.840 -0.004 0.000 0.865 34 L CB 1.865 43.921 42.059 -0.005 0.000 1.209 34 L HN 0.300 nan 8.230 nan 0.000 0.430 35 T N 1.244 115.797 114.554 -0.001 0.000 2.888 35 T HA 0.780 5.130 4.350 -0.000 0.000 0.288 35 T C -0.750 173.950 174.700 0.000 0.000 1.063 35 T CA -0.418 61.682 62.100 0.000 0.000 1.010 35 T CB 2.111 70.979 68.868 0.000 0.000 1.214 35 T HN 0.502 nan 8.240 nan 0.000 0.533 36 A N 2.229 125.050 122.820 0.001 0.000 2.322 36 A HA 0.463 4.783 4.320 -0.000 0.000 0.327 36 A C 0.619 178.204 177.584 0.002 0.000 1.394 36 A CA -0.685 51.353 52.037 0.002 0.000 0.921 36 A CB -0.287 18.714 19.000 0.002 0.000 1.153 36 A HN 0.918 nan 8.150 nan 0.000 0.523 37 N N 1.586 120.287 118.700 0.002 0.000 2.521 37 N HA -0.089 4.651 4.740 -0.000 0.000 0.188 37 N C 1.364 176.876 175.510 0.004 0.000 1.146 37 N CA 1.022 54.073 53.050 0.003 0.000 0.893 37 N CB 0.309 38.797 38.487 0.002 0.000 0.975 37 N HN 0.770 nan 8.380 nan 0.000 0.451 38 E N -0.984 119.218 120.200 0.004 0.000 2.489 38 E HA -0.053 4.297 4.350 -0.000 0.000 0.193 38 E C 1.076 177.680 176.600 0.006 0.000 1.057 38 E CA 0.728 57.131 56.400 0.005 0.000 0.866 38 E CB -0.258 29.444 29.700 0.004 0.000 0.916 38 E HN 0.415 nan 8.360 nan 0.000 0.500 39 T N -2.503 112.054 114.554 0.006 0.000 2.978 39 T HA 0.221 4.571 4.350 -0.000 0.000 0.262 39 T C 1.674 176.379 174.700 0.009 0.000 1.063 39 T CA 1.128 63.233 62.100 0.007 0.000 1.140 39 T CB 0.098 68.970 68.868 0.006 0.000 0.886 39 T HN 0.354 nan 8.240 nan 0.000 0.470 40 G N 1.006 109.811 108.800 0.008 0.000 2.211 40 G HA2 0.078 4.038 3.960 -0.000 0.000 0.201 40 G HA3 0.078 4.038 3.960 -0.000 0.000 0.201 40 G C 0.239 175.145 174.900 0.010 0.000 0.997 40 G CA -0.168 44.938 45.100 0.010 0.000 0.652 40 G HN 1.163 nan 8.290 nan 0.000 0.500 41 A N 1.364 124.189 122.820 0.008 0.000 2.316 41 A HA 0.662 4.982 4.320 -0.000 0.000 0.311 41 A C 0.604 178.192 177.584 0.006 0.000 1.339 41 A CA 0.618 52.660 52.037 0.008 0.000 0.960 41 A CB 0.169 19.173 19.000 0.007 0.000 1.152 41 A HN 0.657 nan 8.150 nan 0.000 0.547 42 T N 4.710 119.268 114.554 0.006 0.000 2.750 42 T HA 0.154 4.504 4.350 -0.000 0.000 0.286 42 T C 0.466 175.169 174.700 0.004 0.000 0.911 42 T CA 0.148 62.250 62.100 0.005 0.000 1.130 42 T CB -0.489 68.382 68.868 0.005 0.000 0.873 42 T HN 0.567 nan 8.240 nan 0.000 0.536 43 M N 6.210 125.812 119.600 0.003 0.000 2.269 43 M HA 0.168 4.648 4.480 -0.000 0.000 0.350 43 M C -1.526 174.775 176.300 0.001 0.000 1.429 43 M CA -2.774 52.527 55.300 0.002 0.000 1.063 43 M CB 0.397 32.998 32.600 0.001 0.000 1.841 43 M HN 0.224 nan 8.290 nan 0.000 0.455 44 P HA 0.053 nan 4.420 nan 0.000 0.286 44 P C -0.136 177.163 177.300 -0.002 0.000 1.577 44 P CA -0.050 63.050 63.100 0.000 0.000 0.805 44 P CB -0.982 30.718 31.700 0.001 0.000 1.706 45 V N -0.874 119.038 119.914 -0.002 0.000 4.170 45 V HA -0.024 4.096 4.120 -0.000 0.000 0.295 45 V C 1.047 177.138 176.094 -0.005 0.000 1.025 45 V CA 0.186 62.484 62.300 -0.004 0.000 1.092 45 V CB -0.470 31.351 31.823 -0.004 0.000 1.173 45 V HN 0.098 nan 8.190 nan 0.000 0.466 46 L N -1.360 119.859 121.223 -0.007 0.000 2.940 46 L HA 0.306 4.646 4.340 -0.000 0.000 0.270 46 L C -2.054 174.810 176.870 -0.010 0.000 1.030 46 L CA -1.106 53.728 54.840 -0.009 0.000 0.928 46 L CB 2.256 44.308 42.059 -0.012 0.000 1.506 46 L HN 0.391 nan 8.230 nan 0.000 0.405 47 P HA -0.123 nan 4.420 nan 0.000 0.213 47 P C 1.260 178.552 177.300 -0.014 0.000 1.170 47 P CA 1.375 64.467 63.100 -0.013 0.000 0.893 47 P CB -0.037 31.654 31.700 -0.016 0.000 0.784 48 S N -1.323 114.367 115.700 -0.017 0.000 2.795 48 S HA -0.090 4.380 4.470 -0.000 0.000 0.236 48 S C 0.837 175.429 174.600 -0.013 0.000 0.973 48 S CA 0.895 59.085 58.200 -0.017 0.000 0.982 48 S CB -1.282 61.904 63.200 -0.023 0.000 0.786 48 S HN -0.005 nan 8.310 nan 0.000 0.538 49 D N -0.157 120.236 120.400 -0.011 0.000 2.454 49 D HA 0.269 4.909 4.640 -0.000 0.000 0.214 49 D C 1.400 177.695 176.300 -0.009 0.000 1.088 49 D CA 0.178 54.173 54.000 -0.009 0.000 0.855 49 D CB 0.314 41.109 40.800 -0.008 0.000 1.025 49 D HN 0.382 nan 8.370 nan 0.000 0.502 50 S N -0.558 115.137 115.700 -0.009 0.000 2.559 50 S HA 0.352 4.822 4.470 -0.000 0.000 0.226 50 S C 0.341 174.935 174.600 -0.010 0.000 1.000 50 S CA -0.305 57.889 58.200 -0.010 0.000 0.948 50 S CB 0.312 63.506 63.200 -0.009 0.000 0.870 50 S HN 0.335 nan 8.310 nan 0.000 0.497 51 I N -2.800 117.764 120.570 -0.009 0.000 3.339 51 I HA 0.514 4.684 4.170 -0.000 0.000 0.318 51 I C -1.568 174.545 176.117 -0.007 0.000 1.300 51 I CA -1.169 60.126 61.300 -0.008 0.000 0.906 51 I CB 1.365 39.360 38.000 -0.009 0.000 1.317 51 I HN -0.337 nan 8.210 nan 0.000 0.492 52 E N 1.725 121.921 120.200 -0.006 0.000 2.194 52 E HA 0.480 4.830 4.350 -0.000 0.000 0.284 52 E C -0.765 175.831 176.600 -0.008 0.000 1.035 52 E CA -0.282 56.115 56.400 -0.005 0.000 0.836 52 E CB 1.472 31.170 29.700 -0.002 0.000 1.070 52 E HN 0.713 nan 8.360 nan 0.000 0.401 53 T N 0.845 115.392 114.554 -0.011 0.000 2.676 53 T HA 0.686 5.036 4.350 -0.000 0.000 0.269 53 T C -0.283 174.407 174.700 -0.015 0.000 0.952 53 T CA -1.133 60.958 62.100 -0.015 0.000 1.040 53 T CB 1.463 70.318 68.868 -0.023 0.000 1.352 53 T HN 0.561 nan 8.240 nan 0.000 0.554 54 R N -0.675 119.811 120.500 -0.022 0.000 2.740 54 R HA 0.593 4.933 4.340 -0.000 0.000 0.273 54 R C -1.187 175.081 176.300 -0.052 0.000 0.998 54 R CA -0.872 55.215 56.100 -0.022 0.000 0.900 54 R CB 0.941 31.238 30.300 -0.006 0.000 1.223 54 R HN 0.693 nan 8.270 nan 0.000 0.466 55 T N 1.592 116.109 114.554 -0.062 0.000 2.888 55 T HA 0.283 4.633 4.350 -0.000 0.000 0.301 55 T C 0.212 174.790 174.700 -0.204 0.000 1.001 55 T CA -0.035 61.976 62.100 -0.148 0.000 1.147 55 T CB 0.664 69.465 68.868 -0.111 0.000 0.931 55 T HN 0.747 nan 8.240 nan 0.000 0.541 56 T N 0.014 114.329 114.554 -0.398 0.000 2.696 56 T HA 0.662 5.011 4.350 -0.000 0.000 0.291 56 T C -1.262 172.933 174.700 -0.842 0.000 1.095 56 T CA -0.917 60.969 62.100 -0.356 0.000 1.026 56 T CB 0.904 69.716 68.868 -0.094 0.000 1.390 56 T HN 0.509 nan 8.240 nan 0.000 0.513 57 Y N -0.922 119.365 120.300 -0.022 0.000 2.659 57 Y HA 0.647 5.197 4.550 -0.000 0.000 0.333 57 Y C 1.253 177.036 175.900 -0.194 0.000 1.064 57 Y CA -1.313 56.663 58.100 -0.207 0.000 1.141 57 Y CB 1.705 39.929 38.460 -0.392 0.000 1.316 57 Y HN 0.414 nan 8.280 nan 0.000 0.509 58 M N -0.369 119.111 119.600 -0.199 0.000 3.058 58 M HA 0.041 4.521 4.480 -0.000 0.000 0.242 58 M C 0.205 176.615 176.300 0.183 0.000 1.512 58 M CA 0.740 56.050 55.300 0.016 0.000 1.274 58 M CB -0.327 32.293 32.600 0.033 0.000 1.179 58 M HN 0.899 nan 8.290 nan 0.000 0.573 59 H N -0.371 118.808 119.070 0.182 0.000 2.355 59 H HA -0.218 4.338 4.556 -0.000 0.000 0.324 59 H C -0.934 174.539 175.328 0.242 0.000 1.015 59 H CA 0.717 56.858 56.048 0.156 0.000 1.101 59 H CB -2.626 27.212 29.762 0.127 0.000 1.555 59 H HN 0.305 nan 8.280 nan 0.000 0.386 60 F N 1.439 121.469 119.950 0.134 0.000 2.669 60 F HA 0.295 4.822 4.527 -0.000 0.000 0.315 60 F C -1.198 174.634 175.800 0.053 0.000 1.109 60 F CA -1.019 57.034 58.000 0.089 0.000 1.028 60 F CB 1.354 40.408 39.000 0.090 0.000 1.287 60 F HN 0.068 nan 8.300 nan 0.000 0.452 61 N N 2.233 120.459 118.700 -0.791 0.000 2.217 61 N HA 0.296 5.036 4.740 -0.000 0.000 0.239 61 N C 0.118 175.257 175.510 -0.619 0.000 1.330 61 N CA -0.108 52.652 53.050 -0.482 0.000 0.838 61 N CB 1.188 39.523 38.487 -0.255 0.000 1.287 61 N HN 0.961 nan 8.380 nan 0.000 0.498 62 G N 0.750 108.747 108.800 -1.339 0.000 2.172 62 G HA2 -0.301 3.659 3.960 -0.000 0.000 0.244 62 G HA3 -0.301 3.659 3.960 -0.000 0.000 0.244 62 G C 0.685 175.410 174.900 -0.293 0.000 0.743 62 G CA 0.810 45.487 45.100 -0.704 0.000 1.146 62 G HN 0.299 nan 8.290 nan 0.000 0.327 63 S N 0.690 116.232 115.700 -0.263 0.000 2.414 63 S HA -0.033 4.437 4.470 -0.000 0.000 0.227 63 S C 1.854 176.440 174.600 -0.023 0.000 1.022 63 S CA 1.244 59.378 58.200 -0.111 0.000 0.958 63 S CB 0.111 63.258 63.200 -0.087 0.000 0.797 63 S HN 0.770 nan 8.310 nan 0.000 0.493 64 E N 0.985 121.194 120.200 0.014 0.000 2.511 64 E HA -0.036 4.314 4.350 -0.000 0.000 0.196 64 E C 1.271 177.943 176.600 0.120 0.000 1.066 64 E CA 0.952 57.406 56.400 0.090 0.000 0.871 64 E CB 0.159 29.941 29.700 0.136 0.000 0.863 64 E HN 0.578 nan 8.360 nan 0.000 0.520 65 T N -2.261 112.347 114.554 0.090 0.000 3.132 65 T HA 0.071 4.421 4.350 -0.000 0.000 0.274 65 T C 0.155 174.900 174.700 0.075 0.000 1.011 65 T CA -0.632 61.522 62.100 0.090 0.000 0.899 65 T CB 0.250 69.170 68.868 0.087 0.000 1.089 65 T HN -0.106 nan 8.240 nan 0.000 0.543 66 D N 1.424 121.865 120.400 0.067 0.000 2.341 66 D HA 0.148 4.788 4.640 -0.000 0.000 0.245 66 D C 1.637 178.005 176.300 0.113 0.000 1.106 66 D CA -0.468 53.564 54.000 0.052 0.000 0.905 66 D CB 1.916 42.723 40.800 0.012 0.000 1.202 66 D HN 0.046 nan 8.370 nan 0.000 0.426 67 V N 1.954 121.922 119.914 0.090 0.000 2.913 67 V HA -0.109 4.011 4.120 -0.000 0.000 0.260 67 V C 1.667 177.801 176.094 0.068 0.000 1.098 67 V CA 1.399 63.775 62.300 0.125 0.000 1.121 67 V CB -0.991 30.822 31.823 -0.017 0.000 0.714 67 V HN 0.607 nan 8.190 nan 0.000 0.487 68 E N -1.222 118.998 120.200 0.032 0.000 2.301 68 E HA 0.082 4.432 4.350 -0.000 0.000 0.195 68 E C 0.861 177.483 176.600 0.036 0.000 1.171 68 E CA 0.589 57.000 56.400 0.019 0.000 1.142 68 E CB -0.106 29.599 29.700 0.008 0.000 1.218 68 E HN 0.566 nan 8.360 nan 0.000 0.448 69 C N -1.010 118.335 119.300 0.075 0.000 3.154 69 C HA 0.248 4.708 4.460 -0.000 0.000 0.284 69 C C 0.786 175.847 174.990 0.118 0.000 2.328 69 C CA -0.331 58.742 59.018 0.091 0.000 1.586 69 C CB -0.894 26.915 27.740 0.116 0.000 1.551 69 C HN 0.587 nan 8.230 nan 0.000 0.693 70 F N 2.160 122.157 119.950 0.078 0.000 2.587 70 F HA 0.328 4.855 4.527 -0.000 0.000 0.350 70 F C 0.726 176.620 175.800 0.156 0.000 1.230 70 F CA 0.778 58.850 58.000 0.119 0.000 1.404 70 F CB -0.255 38.835 39.000 0.149 0.000 1.509 70 F HN 0.260 nan 8.300 nan 0.000 0.600 71 L N -0.390 120.711 121.223 -0.204 0.000 3.003 71 L HA 0.185 4.525 4.340 -0.000 0.000 0.335 71 L C 1.385 178.169 176.870 -0.144 0.000 1.038 71 L CA 0.998 55.717 54.840 -0.202 0.000 1.555 71 L CB -0.407 41.616 42.059 -0.060 0.000 2.586 71 L HN 0.220 nan 8.230 nan 0.000 0.563 72 G N 1.844 110.588 108.800 -0.093 0.000 4.294 72 G HA2 0.326 4.286 3.960 -0.000 0.000 0.301 72 G HA3 0.326 4.286 3.960 -0.000 0.000 0.301 72 G C 0.258 175.131 174.900 -0.046 0.000 1.321 72 G CA -0.236 44.810 45.100 -0.089 0.000 1.190 72 G HN -0.015 nan 8.290 nan 0.000 0.600 73 R N -0.136 120.349 120.500 -0.026 0.000 2.758 73 R HA 0.640 4.980 4.340 -0.000 0.000 0.265 73 R C -0.251 176.070 176.300 0.035 0.000 1.016 73 R CA -0.739 55.364 56.100 0.005 0.000 1.040 73 R CB 1.798 32.110 30.300 0.020 0.000 1.152 73 R HN 0.204 nan 8.270 nan 0.000 0.503 74 A N 1.166 124.012 122.820 0.044 0.000 2.396 74 A HA 0.550 4.870 4.320 -0.000 0.000 0.279 74 A C -0.454 177.228 177.584 0.165 0.000 1.165 74 A CA -0.080 52.016 52.037 0.098 0.000 0.824 74 A CB 0.259 19.287 19.000 0.047 0.000 1.100 74 A HN 0.719 nan 8.150 nan 0.000 0.516 75 A N 1.886 124.857 122.820 0.251 0.000 2.498 75 A HA 0.611 4.931 4.320 -0.000 0.000 0.298 75 A C -0.064 177.693 177.584 0.289 0.000 1.075 75 A CA -0.366 51.828 52.037 0.262 0.000 0.714 75 A CB 0.631 19.716 19.000 0.142 0.000 1.299 75 A HN 1.574 nan 8.150 nan 0.000 0.407 76 C N 0.885 120.266 119.300 0.135 0.000 2.656 76 C HA 0.518 4.978 4.460 -0.000 0.000 0.391 76 C C 1.563 176.440 174.990 -0.188 0.000 1.300 76 C CA 0.800 59.540 59.018 -0.463 0.000 2.302 76 C CB 0.636 28.023 27.740 -0.589 0.000 2.655 76 C HN 1.772 nan 8.230 nan 0.000 0.656 77 V N 2.276 122.047 119.914 -0.239 0.000 3.400 77 V HA 0.406 4.526 4.120 -0.000 0.000 0.281 77 V C -0.448 175.621 176.094 -0.042 0.000 1.617 77 V CA 0.994 63.265 62.300 -0.048 0.000 1.044 77 V CB -0.814 31.069 31.823 0.099 0.000 0.858 77 V HN 1.156 nan 8.190 nan 0.000 0.425 78 H N -1.118 117.715 119.070 -0.396 0.000 3.016 78 H HA 0.624 5.180 4.556 -0.000 0.000 0.289 78 H C -2.443 172.570 175.328 -0.525 0.000 1.224 78 H CA 0.144 55.894 56.048 -0.498 0.000 1.485 78 H CB 1.504 30.715 29.762 -0.918 0.000 1.999 78 H HN 0.049 nan 8.280 nan 0.000 0.511 79 V N 4.841 124.100 119.914 -1.092 0.000 2.610 79 V HA 0.504 4.624 4.120 -0.000 0.000 0.298 79 V C -0.126 175.620 176.094 -0.580 0.000 1.067 79 V CA 0.200 61.987 62.300 -0.855 0.000 0.894 79 V CB 1.741 33.317 31.823 -0.411 0.000 1.015 79 V HN 1.019 nan 8.190 nan 0.000 0.432 80 T N 3.956 118.169 114.554 -0.569 0.000 2.768 80 T HA 0.841 5.191 4.350 -0.000 0.000 0.268 80 T C -0.952 173.627 174.700 -0.201 0.000 0.969 80 T CA -0.130 61.836 62.100 -0.224 0.000 1.008 80 T CB 1.935 70.757 68.868 -0.076 0.000 1.371 80 T HN 0.904 nan 8.240 nan 0.000 0.587 81 E N -0.269 119.865 120.200 -0.110 0.000 2.454 81 E HA 0.731 5.081 4.350 -0.000 0.000 0.279 81 E C -1.119 175.462 176.600 -0.033 0.000 1.029 81 E CA -0.990 55.360 56.400 -0.084 0.000 0.831 81 E CB 1.583 31.247 29.700 -0.060 0.000 1.405 81 E HN 0.741 nan 8.360 nan 0.000 0.463 82 I N -2.600 117.965 120.570 -0.010 0.000 3.395 82 I HA 0.517 4.687 4.170 -0.000 0.000 0.318 82 I C -1.762 174.372 176.117 0.028 0.000 1.262 82 I CA -1.289 60.027 61.300 0.028 0.000 0.910 82 I CB 2.163 40.214 38.000 0.085 0.000 1.329 82 I HN 0.760 nan 8.210 nan 0.000 0.485 83 Q N 0.982 120.807 119.800 0.042 0.000 2.479 83 Q HA 0.453 4.793 4.340 -0.000 0.000 0.276 83 Q C -1.975 174.046 176.000 0.035 0.000 0.989 83 Q CA -0.866 54.955 55.803 0.030 0.000 0.864 83 Q CB 2.121 30.858 28.738 -0.001 0.000 1.444 83 Q HN 0.649 nan 8.270 nan 0.000 0.388 84 N N 1.118 119.838 118.700 0.033 0.000 2.444 84 N HA 0.457 5.197 4.740 -0.000 0.000 0.262 84 N C -1.716 173.772 175.510 -0.036 0.000 0.974 84 N CA -0.118 52.945 53.050 0.021 0.000 0.933 84 N CB 1.015 39.551 38.487 0.082 0.000 1.137 84 N HN 0.678 nan 8.380 nan 0.000 0.498 85 K N 0.747 121.088 120.400 -0.099 0.000 2.428 85 K HA 0.445 4.764 4.320 -0.000 0.000 0.279 85 K C -1.630 174.811 176.600 -0.265 0.000 1.041 85 K CA -0.993 55.220 56.287 -0.124 0.000 0.887 85 K CB 0.204 32.628 32.500 -0.127 0.000 1.535 85 K HN 0.091 nan 8.250 nan 0.000 0.417 86 D N -0.049 120.130 120.400 -0.368 0.000 2.316 86 D HA 0.348 4.988 4.640 -0.000 0.000 0.245 86 D C 0.443 176.436 176.300 -0.511 0.000 1.171 86 D CA -0.172 53.387 54.000 -0.735 0.000 0.856 86 D CB 1.482 41.797 40.800 -0.809 0.000 1.090 86 D HN 0.661 nan 8.370 nan 0.000 0.476 87 A N 3.146 125.617 122.820 -0.582 0.000 2.066 87 A HA -0.059 4.261 4.320 -0.000 0.000 0.218 87 A C 1.517 178.889 177.584 -0.354 0.000 1.157 87 A CA 0.466 52.198 52.037 -0.508 0.000 0.670 87 A CB -0.419 18.190 19.000 -0.651 0.000 0.804 87 A HN 0.535 nan 8.150 nan 0.000 0.453 88 T N 1.224 115.585 114.554 -0.322 0.000 2.741 88 T HA 0.322 4.672 4.350 -0.000 0.000 0.237 88 T C 1.024 175.633 174.700 -0.153 0.000 1.065 88 T CA 1.435 63.418 62.100 -0.195 0.000 1.560 88 T CB -1.024 67.736 68.868 -0.180 0.000 1.071 88 T HN 1.372 nan 8.240 nan 0.000 0.542 89 G N 3.974 112.702 108.800 -0.121 0.000 2.148 89 G HA2 -0.111 3.849 3.960 -0.000 0.000 0.120 89 G HA3 -0.111 3.849 3.960 -0.000 0.000 0.120 89 G C -0.224 174.621 174.900 -0.092 0.000 1.034 89 G CA -0.751 44.298 45.100 -0.086 0.000 0.710 89 G HN 0.607 nan 8.290 nan 0.000 0.495 90 I N 1.816 122.311 120.570 -0.125 0.000 2.336 90 I HA 0.326 4.496 4.170 -0.000 0.000 0.292 90 I C 1.012 177.127 176.117 -0.002 0.000 0.991 90 I CA -0.717 60.505 61.300 -0.130 0.000 1.227 90 I CB 0.926 38.731 38.000 -0.325 0.000 1.366 90 I HN 0.180 nan 8.210 nan 0.000 0.466 91 D N 4.209 124.626 120.400 0.028 0.000 2.077 91 D HA -0.120 4.520 4.640 -0.000 0.000 0.196 91 D C 0.762 177.158 176.300 0.160 0.000 0.986 91 D CA 1.120 55.166 54.000 0.077 0.000 0.829 91 D CB 0.112 40.939 40.800 0.045 0.000 0.983 91 D HN 0.623 nan 8.370 nan 0.000 0.453 92 N N -0.806 117.991 118.700 0.161 0.000 2.346 92 N HA 0.073 4.813 4.740 -0.000 0.000 0.289 92 N C 0.126 175.798 175.510 0.270 0.000 1.027 92 N CA -0.421 52.777 53.050 0.247 0.000 0.864 92 N CB 1.055 39.630 38.487 0.146 0.000 1.370 92 N HN 0.111 nan 8.380 nan 0.000 0.481 93 H N 1.673 120.842 119.070 0.165 0.000 2.333 93 H HA -0.041 4.515 4.556 -0.000 0.000 0.302 93 H C 1.734 177.119 175.328 0.095 0.000 1.075 93 H CA 0.745 56.919 56.048 0.210 0.000 1.348 93 H CB 0.440 30.470 29.762 0.447 0.000 1.393 93 H HN 0.473 nan 8.280 nan 0.000 0.509 94 R N 1.621 122.229 120.500 0.179 0.000 2.097 94 R HA -0.172 4.168 4.340 -0.000 0.000 0.236 94 R C 1.941 178.190 176.300 -0.086 0.000 1.135 94 R CA 1.366 57.354 56.100 -0.187 0.000 0.934 94 R CB -0.726 29.506 30.300 -0.112 0.000 0.846 94 R HN 0.459 nan 8.270 nan 0.000 0.431 95 E N -0.656 119.542 120.200 -0.004 0.000 2.444 95 E HA -0.168 4.182 4.350 -0.000 0.000 0.204 95 E C 0.584 177.166 176.600 -0.029 0.000 1.049 95 E CA 1.023 57.417 56.400 -0.010 0.000 0.872 95 E CB 0.045 29.753 29.700 0.013 0.000 0.791 95 E HN 0.411 nan 8.360 nan 0.000 0.548 96 A N 0.209 123.007 122.820 -0.037 0.000 2.508 96 A HA 0.136 4.456 4.320 -0.000 0.000 0.257 96 A C 0.300 177.850 177.584 -0.057 0.000 1.226 96 A CA -0.166 51.836 52.037 -0.058 0.000 0.947 96 A CB 0.206 19.149 19.000 -0.096 0.000 1.079 96 A HN 0.190 nan 8.150 nan 0.000 0.531 97 K N -0.409 119.946 120.400 -0.074 0.000 2.948 97 K HA -0.226 4.094 4.320 -0.000 0.000 0.253 97 K C 0.770 177.361 176.600 -0.015 0.000 0.970 97 K CA 0.814 57.055 56.287 -0.077 0.000 0.716 97 K CB -1.969 30.505 32.500 -0.044 0.000 1.249 97 K HN 0.555 nan 8.250 nan 0.000 0.483 98 L N -0.236 121.001 121.223 0.023 0.000 2.131 98 L HA -0.088 4.252 4.340 -0.000 0.000 0.210 98 L C 1.024 178.084 176.870 0.317 0.000 1.092 98 L CA 1.414 56.336 54.840 0.137 0.000 0.759 98 L CB -0.002 42.163 42.059 0.177 0.000 0.903 98 L HN 0.385 nan 8.230 nan 0.000 0.435 99 F N -2.741 117.309 119.950 0.167 0.000 2.686 99 F HA 0.481 5.007 4.527 -0.000 0.000 0.311 99 F C -0.832 175.120 175.800 0.252 0.000 1.128 99 F CA -1.197 56.921 58.000 0.197 0.000 0.946 99 F CB 1.015 40.107 39.000 0.152 0.000 1.336 99 F HN -0.248 nan 8.300 nan 0.000 0.457 100 N N -0.780 118.044 118.700 0.206 0.000 3.316 100 N HA 0.600 5.340 4.740 -0.000 0.000 0.300 100 N C -2.417 173.291 175.510 0.330 0.000 1.567 100 N CA -0.567 52.517 53.050 0.057 0.000 0.821 100 N CB 2.379 40.960 38.487 0.157 0.000 1.748 100 N HN 0.899 nan 8.380 nan 0.000 0.603 101 D N -1.399 119.169 120.400 0.280 0.000 2.713 101 D HA 0.207 4.847 4.640 -0.000 0.000 0.306 101 D C -1.708 174.802 176.300 0.350 0.000 1.299 101 D CA -0.402 53.748 54.000 0.249 0.000 0.823 101 D CB 1.597 42.491 40.800 0.157 0.000 1.353 101 D HN 0.432 nan 8.370 nan 0.000 0.447 102 W N 1.308 122.603 121.300 -0.008 0.000 3.326 102 W HA 0.306 4.966 4.660 -0.000 0.000 0.333 102 W C -1.099 175.319 176.519 -0.168 0.000 1.108 102 W CA -0.941 56.361 57.345 -0.072 0.000 1.245 102 W CB 1.542 31.015 29.460 0.022 0.000 1.331 102 W HN 0.243 nan 8.180 nan 0.000 0.464 103 K N 8.171 128.433 120.400 -0.230 0.000 2.083 103 K HA 0.158 4.478 4.320 -0.000 0.000 0.246 103 K C 0.316 176.370 176.600 -0.911 0.000 1.160 103 K CA -0.148 55.876 56.287 -0.439 0.000 1.060 103 K CB -0.687 31.658 32.500 -0.258 0.000 1.417 103 K HN 0.652 nan 8.250 nan 0.000 0.329 104 I N 2.824 122.653 120.570 -1.235 0.000 2.919 104 I HA -0.186 3.984 4.170 -0.000 0.000 0.303 104 I C 0.576 176.146 176.117 -0.913 0.000 1.221 104 I CA 0.364 60.641 61.300 -1.706 0.000 1.444 104 I CB -0.388 36.866 38.000 -1.243 0.000 1.331 104 I HN 0.707 nan 8.210 nan 0.000 0.572 105 N N 4.079 122.306 118.700 -0.789 0.000 3.411 105 N HA 0.305 5.045 4.740 -0.000 0.000 0.312 105 N C -0.759 174.717 175.510 -0.057 0.000 1.454 105 N CA -0.822 52.043 53.050 -0.309 0.000 0.863 105 N CB 0.637 38.982 38.487 -0.236 0.000 1.747 105 N HN 0.279 nan 8.380 nan 0.000 0.474 106 L N -0.641 120.575 121.223 -0.011 0.000 2.854 106 L HA 0.395 4.735 4.340 -0.000 0.000 0.249 106 L C 1.665 178.540 176.870 0.009 0.000 1.091 106 L CA 0.448 55.316 54.840 0.046 0.000 0.935 106 L CB -1.022 41.046 42.059 0.015 0.000 1.367 106 L HN 0.746 nan 8.230 nan 0.000 0.524 107 S N 0.702 116.368 115.700 -0.055 0.000 2.440 107 S HA -0.157 4.313 4.470 -0.000 0.000 0.238 107 S C 2.050 176.587 174.600 -0.105 0.000 1.010 107 S CA 1.450 59.565 58.200 -0.142 0.000 0.972 107 S CB -0.022 63.063 63.200 -0.192 0.000 0.774 107 S HN 0.479 nan 8.310 nan 0.000 0.501 108 S N 1.099 116.788 115.700 -0.018 0.000 2.389 108 S HA -0.126 4.344 4.470 -0.000 0.000 0.231 108 S C 0.601 175.201 174.600 0.001 0.000 1.052 108 S CA 1.044 59.249 58.200 0.009 0.000 1.053 108 S CB -0.294 62.950 63.200 0.072 0.000 0.886 108 S HN 0.390 nan 8.310 nan 0.000 0.456 109 L N 2.141 123.367 121.223 0.005 0.000 2.345 109 L HA 0.323 4.663 4.340 -0.000 0.000 0.274 109 L C 1.105 177.987 176.870 0.021 0.000 0.999 109 L CA -0.575 54.272 54.840 0.012 0.000 0.849 109 L CB 1.706 43.767 42.059 0.004 0.000 1.220 109 L HN 0.026 nan 8.230 nan 0.000 0.422 110 V N 0.268 120.213 119.914 0.051 0.000 2.453 110 V HA -0.318 3.802 4.120 -0.000 0.000 0.252 110 V C 2.050 178.227 176.094 0.139 0.000 1.068 110 V CA 1.997 64.378 62.300 0.136 0.000 1.070 110 V CB -0.690 31.271 31.823 0.231 0.000 0.664 110 V HN 0.952 nan 8.190 nan 0.000 0.461 111 Q N 0.329 120.186 119.800 0.095 0.000 2.096 111 Q HA -0.191 4.149 4.340 -0.000 0.000 0.204 111 Q C 2.079 178.129 176.000 0.082 0.000 0.982 111 Q CA 2.587 58.442 55.803 0.088 0.000 0.850 111 Q CB -0.305 28.473 28.738 0.068 0.000 0.901 111 Q HN 0.751 nan 8.270 nan 0.000 0.422 112 L N -0.126 121.136 121.223 0.064 0.000 2.162 112 L HA 0.060 4.400 4.340 -0.000 0.000 0.205 112 L C 2.236 179.147 176.870 0.068 0.000 1.086 112 L CA 1.339 56.208 54.840 0.048 0.000 0.778 112 L CB -0.355 41.727 42.059 0.038 0.000 0.928 112 L HN 0.110 nan 8.230 nan 0.000 0.446 113 R N 0.110 120.652 120.500 0.070 0.000 2.249 113 R HA -0.223 4.117 4.340 -0.000 0.000 0.230 113 R C 2.138 178.541 176.300 0.173 0.000 1.121 113 R CA 1.618 57.756 56.100 0.063 0.000 0.997 113 R CB -0.127 30.132 30.300 -0.069 0.000 0.867 113 R HN 0.482 nan 8.270 nan 0.000 0.465 114 K N 0.278 120.804 120.400 0.209 0.000 2.211 114 K HA -0.023 4.297 4.320 -0.000 0.000 0.201 114 K C 1.737 178.450 176.600 0.188 0.000 1.052 114 K CA 0.618 57.048 56.287 0.239 0.000 0.973 114 K CB 0.195 32.811 32.500 0.194 0.000 0.766 114 K HN -0.006 nan 8.250 nan 0.000 0.466 115 K N 0.759 121.238 120.400 0.131 0.000 2.026 115 K HA -0.073 4.247 4.320 -0.000 0.000 0.208 115 K C 2.076 178.782 176.600 0.177 0.000 1.048 115 K CA 1.238 57.566 56.287 0.068 0.000 0.929 115 K CB -0.087 32.304 32.500 -0.181 0.000 0.713 115 K HN 0.200 nan 8.250 nan 0.000 0.439 116 L N 1.034 122.383 121.223 0.212 0.000 2.046 116 L HA -0.153 4.187 4.340 -0.000 0.000 0.208 116 L C 1.679 178.794 176.870 0.407 0.000 1.077 116 L CA 1.378 56.429 54.840 0.351 0.000 0.747 116 L CB -0.501 41.730 42.059 0.287 0.000 0.896 116 L HN 0.268 nan 8.230 nan 0.000 0.432 117 E N 0.277 120.679 120.200 0.337 0.000 2.461 117 E HA -0.121 4.229 4.350 -0.000 0.000 0.196 117 E C 1.622 178.391 176.600 0.282 0.000 1.129 117 E CA -0.021 56.643 56.400 0.440 0.000 0.902 117 E CB 0.173 30.136 29.700 0.437 0.000 0.963 117 E HN 0.226 nan 8.360 nan 0.000 0.503 118 L N -0.084 121.197 121.223 0.096 0.000 2.341 118 L HA 0.128 4.468 4.340 -0.000 0.000 0.214 118 L C -0.014 176.548 176.870 -0.512 0.000 1.115 118 L CA 1.156 55.835 54.840 -0.268 0.000 0.820 118 L CB -0.007 41.792 42.059 -0.433 0.000 0.944 118 L HN -0.134 nan 8.230 nan 0.000 0.452 119 F N -2.784 117.279 119.950 0.187 0.000 2.620 119 F HA 0.484 5.011 4.527 -0.000 0.000 0.320 119 F C 1.524 177.353 175.800 0.048 0.000 1.069 119 F CA -0.736 57.345 58.000 0.135 0.000 0.953 119 F CB 0.492 39.622 39.000 0.217 0.000 1.322 119 F HN -0.452 nan 8.300 nan 0.000 0.479 120 T N -1.202 113.457 114.554 0.174 0.000 2.739 120 T HA 0.010 4.360 4.350 -0.000 0.000 0.246 120 T C -0.369 174.276 174.700 -0.091 0.000 1.058 120 T CA 1.189 63.182 62.100 -0.179 0.000 1.184 120 T CB -0.263 68.400 68.868 -0.342 0.000 0.887 120 T HN 0.319 nan 8.240 nan 0.000 0.408 121 Y N 0.451 120.888 120.300 0.230 0.000 2.361 121 Y HA 0.661 5.211 4.550 -0.000 0.000 0.332 121 Y C -0.086 176.027 175.900 0.356 0.000 1.101 121 Y CA -1.235 56.984 58.100 0.200 0.000 1.137 121 Y CB 0.918 39.359 38.460 -0.032 0.000 1.207 121 Y HN -0.094 nan 8.280 nan 0.000 0.463 122 V N 3.194 123.386 119.914 0.462 0.000 3.001 122 V HA 0.706 4.826 4.120 -0.000 0.000 0.314 122 V C -0.892 175.321 176.094 0.199 0.000 1.099 122 V CA -1.109 61.448 62.300 0.429 0.000 0.989 122 V CB 2.533 34.613 31.823 0.427 0.000 1.040 122 V HN 0.800 nan 8.190 nan 0.000 0.434 123 R N 2.777 123.410 120.500 0.221 0.000 2.566 123 R HA 0.725 5.065 4.340 -0.000 0.000 0.271 123 R C -1.978 174.348 176.300 0.043 0.000 1.071 123 R CA -0.340 55.703 56.100 -0.095 0.000 0.915 123 R CB 1.896 32.292 30.300 0.161 0.000 1.228 123 R HN 0.766 nan 8.270 nan 0.000 0.449 124 F N -0.905 119.055 119.950 0.016 0.000 3.069 124 F HA 0.363 4.890 4.527 -0.000 0.000 0.333 124 F C -1.997 173.890 175.800 0.145 0.000 1.111 124 F CA -1.397 56.643 58.000 0.067 0.000 0.868 124 F CB 0.231 39.273 39.000 0.070 0.000 1.409 124 F HN 0.320 nan 8.300 nan 0.000 0.450 125 D N 1.075 121.774 120.400 0.499 0.000 2.277 125 D HA 0.689 5.329 4.640 -0.000 0.000 0.250 125 D C -0.659 175.772 176.300 0.218 0.000 1.032 125 D CA -0.088 54.085 54.000 0.289 0.000 0.947 125 D CB 1.965 42.813 40.800 0.080 0.000 1.159 125 D HN 0.742 nan 8.370 nan 0.000 0.460 126 S N -0.398 115.301 115.700 -0.001 0.000 2.634 126 S HA 0.464 4.934 4.470 -0.000 0.000 0.296 126 S C -0.185 174.178 174.600 -0.395 0.000 1.104 126 S CA -0.956 57.072 58.200 -0.286 0.000 0.920 126 S CB 2.272 65.294 63.200 -0.296 0.000 1.111 126 S HN 0.432 nan 8.310 nan 0.000 0.493 127 E N 0.565 120.478 120.200 -0.478 0.000 3.351 127 E HA 0.256 4.606 4.350 -0.000 0.000 0.220 127 E C -1.267 175.232 176.600 -0.168 0.000 1.150 127 E CA -0.507 55.727 56.400 -0.277 0.000 1.359 127 E CB 0.006 29.594 29.700 -0.188 0.000 1.365 127 E HN 0.555 nan 8.360 nan 0.000 0.434 128 Y N 0.334 120.512 120.300 -0.203 0.000 2.815 128 Y HA 0.018 4.568 4.550 -0.000 0.000 0.346 128 Y C 0.660 176.487 175.900 -0.121 0.000 1.267 128 Y CA 0.178 58.202 58.100 -0.128 0.000 1.604 128 Y CB 0.204 38.492 38.460 -0.286 0.000 1.218 128 Y HN -0.033 nan 8.280 nan 0.000 0.527 129 T N 5.740 120.416 114.554 0.203 0.000 2.786 129 T HA 0.582 4.932 4.350 -0.000 0.000 0.283 129 T C -0.249 174.621 174.700 0.284 0.000 0.992 129 T CA -0.635 61.586 62.100 0.202 0.000 0.954 129 T CB 0.261 69.212 68.868 0.138 0.000 0.934 129 T HN 0.304 nan 8.240 nan 0.000 0.440 130 I N 5.027 125.780 120.570 0.305 0.000 2.525 130 I HA 0.672 4.842 4.170 -0.000 0.000 0.301 130 I C -0.346 175.826 176.117 0.091 0.000 0.992 130 I CA -1.067 60.430 61.300 0.328 0.000 1.162 130 I CB 1.576 39.967 38.000 0.652 0.000 1.332 130 I HN 0.528 nan 8.210 nan 0.000 0.458 131 L N 3.763 125.023 121.223 0.061 0.000 2.469 131 L HA 0.995 5.335 4.340 -0.000 0.000 0.256 131 L C -1.489 175.361 176.870 -0.033 0.000 1.006 131 L CA -0.184 54.590 54.840 -0.111 0.000 0.832 131 L CB 2.279 44.307 42.059 -0.051 0.000 1.421 131 L HN 0.771 nan 8.230 nan 0.000 0.410 132 A N 0.970 123.750 122.820 -0.067 0.000 2.565 132 A HA 0.756 5.076 4.320 -0.000 0.000 0.298 132 A C -0.877 176.720 177.584 0.021 0.000 1.062 132 A CA 0.074 52.124 52.037 0.021 0.000 0.723 132 A CB 1.270 20.360 19.000 0.151 0.000 1.282 132 A HN 1.068 nan 8.150 nan 0.000 0.400 133 T N -0.364 114.200 114.554 0.016 0.000 2.907 133 T HA 0.921 5.271 4.350 -0.000 0.000 0.292 133 T C -0.070 174.647 174.700 0.029 0.000 1.043 133 T CA -0.127 61.985 62.100 0.020 0.000 1.003 133 T CB 1.877 70.747 68.868 0.004 0.000 1.084 133 T HN 2.095 nan 8.240 nan 0.000 0.483 134 A N 0.875 123.718 122.820 0.039 0.000 2.384 134 A HA 0.895 5.215 4.320 -0.000 0.000 0.312 134 A C -0.259 177.346 177.584 0.035 0.000 1.113 134 A CA -0.892 51.172 52.037 0.045 0.000 0.779 134 A CB 1.807 20.851 19.000 0.073 0.000 1.307 134 A HN 0.967 nan 8.150 nan 0.000 0.436 135 S N -0.275 115.444 115.700 0.033 0.000 2.557 135 S HA 0.535 5.005 4.470 -0.000 0.000 0.291 135 S C -1.090 173.529 174.600 0.032 0.000 1.116 135 S CA -0.337 57.876 58.200 0.022 0.000 0.992 135 S CB 1.304 64.509 63.200 0.009 0.000 1.028 135 S HN 0.576 nan 8.310 nan 0.000 0.484 136 Q N 3.811 123.620 119.800 0.016 0.000 2.815 136 Q HA 0.341 4.681 4.340 -0.000 0.000 0.329 136 Q C -2.071 173.919 176.000 -0.017 0.000 1.037 136 Q CA -1.733 54.076 55.803 0.009 0.000 1.002 136 Q CB 1.070 29.771 28.738 -0.062 0.000 1.274 136 Q HN 0.466 nan 8.270 nan 0.000 0.452 137 P HA -0.052 nan 4.420 nan 0.000 0.274 137 P C -1.195 176.095 177.300 -0.017 0.000 1.370 137 P CA 0.717 63.810 63.100 -0.012 0.000 0.760 137 P CB -0.019 31.677 31.700 -0.007 0.000 1.308 138 D N -3.864 116.522 120.400 -0.024 0.000 2.301 138 D HA -0.021 4.619 4.640 -0.000 0.000 0.187 138 D C -0.739 175.538 176.300 -0.038 0.000 1.264 138 D CA -0.700 53.285 54.000 -0.025 0.000 0.849 138 D CB -0.394 40.399 40.800 -0.012 0.000 1.828 138 D HN -0.323 nan 8.370 nan 0.000 0.526 139 S N 0.064 115.733 115.700 -0.052 0.000 3.245 139 S HA 0.045 4.515 4.470 -0.000 0.000 0.306 139 S C 0.303 174.835 174.600 -0.113 0.000 0.878 139 S CA 0.748 58.908 58.200 -0.067 0.000 1.354 139 S CB -1.124 62.052 63.200 -0.040 0.000 0.969 139 S HN 0.879 nan 8.310 nan 0.000 0.493 140 A N 2.557 125.255 122.820 -0.203 0.000 2.295 140 A HA 0.695 5.015 4.320 -0.000 0.000 0.318 140 A C 0.576 177.942 177.584 -0.364 0.000 1.134 140 A CA -0.791 50.967 52.037 -0.464 0.000 0.827 140 A CB 0.487 19.159 19.000 -0.547 0.000 1.136 140 A HN 0.660 nan 8.150 nan 0.000 0.493 141 N N -0.068 118.338 118.700 -0.491 0.000 2.351 141 N HA 0.380 5.120 4.740 -0.000 0.000 0.254 141 N C -1.013 174.455 175.510 -0.070 0.000 1.241 141 N CA -0.026 52.900 53.050 -0.207 0.000 0.883 141 N CB 0.276 38.710 38.487 -0.088 0.000 1.202 141 N HN 0.736 nan 8.380 nan 0.000 0.512 142 Y N -4.079 116.104 120.300 -0.196 0.000 2.691 142 Y HA 0.195 4.745 4.550 -0.000 0.000 0.377 142 Y C -1.512 174.302 175.900 -0.143 0.000 1.283 142 Y CA -1.317 56.716 58.100 -0.112 0.000 1.612 142 Y CB -0.256 38.192 38.460 -0.021 0.000 1.410 142 Y HN -0.121 nan 8.280 nan 0.000 0.551 143 S N 3.272 119.071 115.700 0.164 0.000 2.400 143 S HA 0.575 5.045 4.470 -0.000 0.000 0.295 143 S C 0.074 174.865 174.600 0.319 0.000 1.113 143 S CA 0.066 58.359 58.200 0.155 0.000 1.064 143 S CB -0.321 62.932 63.200 0.088 0.000 0.990 143 S HN 1.013 nan 8.310 nan 0.000 0.502 144 S N 4.484 120.442 115.700 0.430 0.000 2.608 144 S HA 0.349 4.819 4.470 -0.000 0.000 0.261 144 S C -0.283 174.448 174.600 0.219 0.000 1.314 144 S CA -0.908 57.529 58.200 0.395 0.000 0.992 144 S CB 0.259 63.719 63.200 0.432 0.000 0.935 144 S HN 0.853 nan 8.310 nan 0.000 0.564 145 N N 0.692 119.491 118.700 0.166 0.000 2.461 145 N HA 0.486 5.226 4.740 -0.000 0.000 0.284 145 N C -0.981 174.608 175.510 0.131 0.000 1.049 145 N CA -0.740 52.389 53.050 0.132 0.000 0.889 145 N CB 1.219 39.766 38.487 0.101 0.000 1.365 145 N HN 0.496 nan 8.380 nan 0.000 0.499 146 L N 0.214 121.524 121.223 0.145 0.000 2.421 146 L HA 0.778 5.117 4.340 -0.000 0.000 0.267 146 L C -0.235 176.740 176.870 0.175 0.000 1.036 146 L CA -1.330 53.601 54.840 0.153 0.000 0.829 146 L CB 1.010 43.162 42.059 0.155 0.000 1.437 146 L HN 0.177 nan 8.230 nan 0.000 0.488 147 V N 0.903 120.928 119.914 0.185 0.000 2.569 147 V HA 0.332 4.452 4.120 -0.000 0.000 0.301 147 V C -0.271 175.936 176.094 0.189 0.000 1.044 147 V CA -0.555 61.877 62.300 0.221 0.000 0.874 147 V CB 2.108 34.061 31.823 0.217 0.000 1.002 147 V HN 0.438 nan 8.190 nan 0.000 0.424 148 V N 4.747 124.758 119.914 0.162 0.000 2.607 148 V HA 0.454 4.574 4.120 -0.000 0.000 0.289 148 V C 0.040 176.016 176.094 -0.196 0.000 1.053 148 V CA -0.380 61.920 62.300 -0.001 0.000 0.996 148 V CB 1.531 33.326 31.823 -0.046 0.000 0.995 148 V HN 0.949 nan 8.190 nan 0.000 0.476 149 Q N 3.036 122.750 119.800 -0.143 0.000 2.331 149 Q HA 0.719 5.059 4.340 -0.000 0.000 0.267 149 Q C -0.892 175.026 176.000 -0.136 0.000 1.006 149 Q CA -0.674 54.928 55.803 -0.334 0.000 0.818 149 Q CB 1.826 30.261 28.738 -0.505 0.000 1.276 149 Q HN 0.907 nan 8.270 nan 0.000 0.450 150 A N 4.926 127.615 122.820 -0.219 0.000 2.318 150 A HA 0.637 4.957 4.320 -0.000 0.000 0.324 150 A C -0.984 176.461 177.584 -0.231 0.000 1.170 150 A CA -0.707 51.268 52.037 -0.102 0.000 0.810 150 A CB 1.197 20.266 19.000 0.116 0.000 1.198 150 A HN 0.951 nan 8.150 nan 0.000 0.484 151 M N 1.414 120.836 119.600 -0.297 0.000 2.792 151 M HA 0.646 5.126 4.480 -0.000 0.000 0.294 151 M C -1.556 174.627 176.300 -0.195 0.000 1.215 151 M CA -0.659 54.453 55.300 -0.313 0.000 0.883 151 M CB 1.756 34.049 32.600 -0.512 0.000 1.620 151 M HN 0.709 nan 8.290 nan 0.000 0.511 152 Y N 1.195 121.325 120.300 -0.283 0.000 2.333 152 Y HA 0.525 5.075 4.550 -0.000 0.000 0.324 152 Y C -1.801 173.980 175.900 -0.199 0.000 1.033 152 Y CA -1.057 56.933 58.100 -0.184 0.000 1.224 152 Y CB 1.258 39.664 38.460 -0.090 0.000 1.120 152 Y HN 0.278 nan 8.280 nan 0.000 0.457 153 V N 9.877 129.727 119.914 -0.107 0.000 2.288 153 V HA 0.343 4.462 4.120 -0.000 0.000 0.266 153 V C -2.095 173.988 176.094 -0.018 0.000 1.048 153 V CA -2.025 60.232 62.300 -0.072 0.000 0.842 153 V CB 0.666 32.385 31.823 -0.173 0.000 1.064 153 V HN 0.620 nan 8.190 nan 0.000 0.472 154 P HA 0.140 nan 4.420 nan 0.000 0.266 154 P C -2.647 174.675 177.300 0.037 0.000 1.195 154 P CA -1.538 61.682 63.100 0.200 0.000 0.768 154 P CB -0.219 31.589 31.700 0.180 0.000 0.838 155 P HA 0.071 nan 4.420 nan 0.000 0.260 155 P C 0.934 178.234 177.300 0.001 0.000 1.207 155 P CA 1.055 64.162 63.100 0.013 0.000 0.780 155 P CB -0.263 31.470 31.700 0.056 0.000 0.789 156 G N 2.072 110.869 108.800 -0.005 0.000 2.227 156 G HA2 -0.002 3.958 3.960 -0.000 0.000 0.168 156 G HA3 -0.002 3.958 3.960 -0.000 0.000 0.168 156 G C 0.237 175.123 174.900 -0.024 0.000 1.006 156 G CA -0.051 45.041 45.100 -0.013 0.000 0.684 156 G HN 0.800 nan 8.290 nan 0.000 0.489 157 A N 1.129 123.930 122.820 -0.032 0.000 2.340 157 A HA 0.773 5.093 4.320 -0.000 0.000 0.268 157 A C -1.196 176.351 177.584 -0.061 0.000 1.100 157 A CA -0.761 51.242 52.037 -0.057 0.000 0.803 157 A CB 0.192 19.151 19.000 -0.069 0.000 1.043 157 A HN 0.186 nan 8.150 nan 0.000 0.488 158 P HA 0.218 nan 4.420 nan 0.000 0.271 158 P C -0.768 176.487 177.300 -0.075 0.000 1.244 158 P CA -0.203 62.872 63.100 -0.042 0.000 0.793 158 P CB 0.372 32.045 31.700 -0.045 0.000 0.984 159 N N -0.127 118.562 118.700 -0.018 0.000 2.258 159 N HA 0.383 5.123 4.740 -0.000 0.000 0.299 159 N C -2.747 172.750 175.510 -0.021 0.000 1.047 159 N CA -1.961 51.062 53.050 -0.044 0.000 0.814 159 N CB 1.153 39.647 38.487 0.012 0.000 1.413 159 N HN 0.213 nan 8.380 nan 0.000 0.478 160 P HA 0.092 nan 4.420 nan 0.000 0.266 160 P C -0.337 176.915 177.300 -0.080 0.000 1.215 160 P CA 0.043 63.092 63.100 -0.085 0.000 0.763 160 P CB 0.680 32.268 31.700 -0.186 0.000 0.806 161 K N 1.999 122.357 120.400 -0.070 0.000 2.335 161 K HA 0.101 4.421 4.320 -0.000 0.000 0.195 161 K C 0.757 177.272 176.600 -0.141 0.000 1.058 161 K CA 0.775 57.068 56.287 0.010 0.000 0.988 161 K CB 0.703 33.205 32.500 0.003 0.000 0.880 161 K HN 0.571 nan 8.250 nan 0.000 0.513 162 E N 0.287 120.273 120.200 -0.357 0.000 2.383 162 E HA 0.058 4.408 4.350 -0.000 0.000 0.275 162 E C 0.167 176.538 176.600 -0.383 0.000 0.918 162 E CA -0.789 55.432 56.400 -0.297 0.000 0.764 162 E CB 0.494 29.998 29.700 -0.326 0.000 1.252 162 E HN 0.053 nan 8.360 nan 0.000 0.449 163 W N 2.512 123.613 121.300 -0.332 0.000 2.462 163 W HA -0.104 4.556 4.660 -0.000 0.000 0.261 163 W C -0.630 175.496 176.519 -0.656 0.000 1.210 163 W CA 1.382 58.423 57.345 -0.507 0.000 1.175 163 W CB -0.263 29.155 29.460 -0.071 0.000 1.137 163 W HN 0.455 nan 8.180 nan 0.000 0.599 164 D N 0.982 120.829 120.400 -0.922 0.000 3.220 164 D HA 0.074 4.714 4.640 -0.000 0.000 0.309 164 D C -0.641 175.540 176.300 -0.199 0.000 1.276 164 D CA -0.155 53.365 54.000 -0.799 0.000 0.736 164 D CB -0.020 40.285 40.800 -0.826 0.000 1.304 164 D HN -0.193 nan 8.370 nan 0.000 0.582 165 D N -0.430 119.956 120.400 -0.022 0.000 2.425 165 D HA 0.023 4.663 4.640 -0.000 0.000 0.274 165 D C 1.332 177.836 176.300 0.340 0.000 1.242 165 D CA -0.227 53.913 54.000 0.233 0.000 1.060 165 D CB 0.591 41.627 40.800 0.392 0.000 1.112 165 D HN 0.242 nan 8.370 nan 0.000 0.561 166 Y N -1.456 118.884 120.300 0.067 0.000 2.503 166 Y HA 0.070 4.620 4.550 -0.000 0.000 0.277 166 Y C 1.931 177.836 175.900 0.008 0.000 1.102 166 Y CA 0.978 59.098 58.100 0.033 0.000 1.261 166 Y CB -1.697 36.764 38.460 0.001 0.000 1.096 166 Y HN 0.186 nan 8.280 nan 0.000 0.546 167 T N -2.544 111.922 114.554 -0.147 0.000 2.802 167 T HA -0.299 4.051 4.350 -0.000 0.000 0.269 167 T C 0.788 175.174 174.700 -0.523 0.000 1.062 167 T CA 1.722 63.482 62.100 -0.565 0.000 1.133 167 T CB -1.077 67.560 68.868 -0.384 0.000 0.852 167 T HN 0.527 nan 8.240 nan 0.000 0.485 168 W N 2.191 123.362 121.300 -0.214 0.000 3.468 168 W HA 0.403 5.063 4.660 -0.000 0.000 0.352 168 W C 2.099 178.527 176.519 -0.151 0.000 1.212 168 W CA -0.871 56.355 57.345 -0.197 0.000 1.770 168 W CB -0.477 28.854 29.460 -0.215 0.000 1.005 168 W HN 0.358 nan 8.180 nan 0.000 0.766 169 Q N 0.214 119.973 119.800 -0.068 0.000 2.134 169 Q HA -0.083 4.257 4.340 -0.000 0.000 0.195 169 Q C 1.681 177.636 176.000 -0.074 0.000 0.958 169 Q CA 1.538 57.313 55.803 -0.045 0.000 0.840 169 Q CB -0.116 28.569 28.738 -0.089 0.000 0.918 169 Q HN 0.212 nan 8.270 nan 0.000 0.467 170 S N -1.107 114.489 115.700 -0.175 0.000 3.812 170 S HA -0.251 4.219 4.470 -0.000 0.000 0.341 170 S C 0.843 175.366 174.600 -0.128 0.000 1.057 170 S CA 0.487 58.575 58.200 -0.186 0.000 1.015 170 S CB -2.057 61.035 63.200 -0.179 0.000 0.893 170 S HN 0.516 nan 8.310 nan 0.000 0.476 171 A N 1.594 124.339 122.820 -0.125 0.000 1.881 171 A HA -0.036 4.284 4.320 -0.000 0.000 0.219 171 A C 2.174 179.707 177.584 -0.086 0.000 1.215 171 A CA 2.196 54.179 52.037 -0.089 0.000 0.648 171 A CB -1.076 17.868 19.000 -0.093 0.000 0.832 171 A HN 1.676 nan 8.150 nan 0.000 0.455 172 S N -0.606 115.031 115.700 -0.105 0.000 2.602 172 S HA 0.219 4.689 4.470 -0.000 0.000 0.240 172 S C -0.114 174.413 174.600 -0.122 0.000 0.992 172 S CA -0.575 57.566 58.200 -0.099 0.000 0.971 172 S CB 0.004 63.152 63.200 -0.088 0.000 0.855 172 S HN 0.480 nan 8.310 nan 0.000 0.481 173 N N 3.566 122.182 118.700 -0.140 0.000 2.424 173 N HA 0.364 5.104 4.740 -0.000 0.000 0.271 173 N C -3.103 172.302 175.510 -0.174 0.000 0.985 173 N CA -1.829 51.125 53.050 -0.160 0.000 0.921 173 N CB 1.205 39.585 38.487 -0.180 0.000 1.149 173 N HN -0.008 nan 8.380 nan 0.000 0.492 174 P HA 0.098 nan 4.420 nan 0.000 0.263 174 P C -0.737 176.394 177.300 -0.282 0.000 1.247 174 P CA 0.290 63.243 63.100 -0.245 0.000 0.876 174 P CB 0.210 31.722 31.700 -0.314 0.000 0.928 175 S N 1.681 117.230 115.700 -0.251 0.000 2.599 175 S HA 0.696 5.166 4.470 -0.000 0.000 0.294 175 S C -0.300 174.161 174.600 -0.232 0.000 1.094 175 S CA -0.706 57.319 58.200 -0.292 0.000 0.931 175 S CB 2.008 65.016 63.200 -0.320 0.000 1.093 175 S HN 0.299 nan 8.310 nan 0.000 0.488 176 V N -0.151 119.609 119.914 -0.255 0.000 2.498 176 V HA 0.565 4.685 4.120 -0.000 0.000 0.283 176 V C -1.480 174.573 176.094 -0.069 0.000 1.015 176 V CA -0.892 61.382 62.300 -0.045 0.000 0.867 176 V CB -0.006 31.844 31.823 0.046 0.000 1.025 176 V HN 0.661 nan 8.190 nan 0.000 0.441 177 F N 7.088 127.027 119.950 -0.019 0.000 2.466 177 F HA 0.729 5.256 4.527 -0.000 0.000 0.363 177 F C 0.264 176.123 175.800 0.098 0.000 1.109 177 F CA -0.797 57.188 58.000 -0.026 0.000 1.161 177 F CB 0.128 39.139 39.000 0.020 0.000 1.117 177 F HN 0.672 nan 8.300 nan 0.000 0.539 178 F N 0.922 121.040 119.950 0.279 0.000 2.697 178 F HA 0.803 5.330 4.527 -0.000 0.000 0.386 178 F C -0.814 175.094 175.800 0.179 0.000 1.154 178 F CA -2.445 55.679 58.000 0.208 0.000 1.108 178 F CB 0.816 39.927 39.000 0.184 0.000 1.429 178 F HN 0.086 nan 8.300 nan 0.000 0.509 179 K N 1.165 121.950 120.400 0.641 0.000 2.208 179 K HA 0.599 4.919 4.320 -0.000 0.000 0.247 179 K C -0.869 175.907 176.600 0.293 0.000 0.953 179 K CA -1.021 55.498 56.287 0.387 0.000 0.837 179 K CB 2.716 35.337 32.500 0.202 0.000 1.131 179 K HN 0.603 nan 8.250 nan 0.000 0.431 180 V N -0.366 119.696 119.914 0.248 0.000 3.139 180 V HA 0.179 4.299 4.120 -0.000 0.000 0.307 180 V C 1.473 177.610 176.094 0.071 0.000 1.095 180 V CA 0.529 62.929 62.300 0.167 0.000 1.160 180 V CB 0.031 31.947 31.823 0.155 0.000 1.003 180 V HN 1.105 nan 8.190 nan 0.000 0.489 181 G N 0.756 109.576 108.800 0.033 0.000 2.257 181 G HA2 -0.254 3.706 3.960 -0.000 0.000 0.267 181 G HA3 -0.254 3.706 3.960 -0.000 0.000 0.267 181 G C 0.179 175.049 174.900 -0.050 0.000 0.984 181 G CA 0.699 45.798 45.100 -0.001 0.000 0.626 181 G HN 0.846 nan 8.290 nan 0.000 0.540 182 D N -0.365 119.978 120.400 -0.094 0.000 2.627 182 D HA 0.750 5.390 4.640 -0.000 0.000 0.259 182 D C 0.886 176.948 176.300 -0.396 0.000 1.164 182 D CA 0.769 54.663 54.000 -0.176 0.000 1.087 182 D CB 1.591 42.321 40.800 -0.117 0.000 1.217 182 D HN 0.506 nan 8.370 nan 0.000 0.630 183 T N -2.915 111.392 114.554 -0.411 0.000 2.838 183 T HA 0.667 5.017 4.350 -0.000 0.000 0.292 183 T C -0.869 173.620 174.700 -0.352 0.000 1.113 183 T CA -0.724 61.095 62.100 -0.467 0.000 1.008 183 T CB 1.414 70.160 68.868 -0.204 0.000 1.259 183 T HN 0.299 nan 8.240 nan 0.000 0.520 184 S N 0.069 115.691 115.700 -0.129 0.000 2.536 184 S HA 0.677 5.146 4.470 -0.000 0.000 0.271 184 S C -1.189 173.555 174.600 0.239 0.000 1.134 184 S CA -0.995 57.327 58.200 0.202 0.000 0.897 184 S CB 2.042 65.620 63.200 0.631 0.000 1.094 184 S HN 0.985 nan 8.310 nan 0.000 0.473 185 R N 2.675 123.313 120.500 0.230 0.000 2.402 185 R HA 0.485 4.825 4.340 -0.000 0.000 0.290 185 R C -1.211 175.245 176.300 0.259 0.000 1.321 185 R CA -0.736 55.476 56.100 0.188 0.000 1.283 185 R CB 0.145 30.506 30.300 0.103 0.000 1.111 185 R HN 0.646 nan 8.270 nan 0.000 0.578 186 F N 2.194 122.260 119.950 0.193 0.000 2.361 186 F HA 0.579 5.106 4.527 -0.000 0.000 0.364 186 F C -0.481 175.413 175.800 0.157 0.000 1.117 186 F CA -1.057 57.050 58.000 0.177 0.000 1.071 186 F CB 1.279 40.410 39.000 0.218 0.000 1.188 186 F HN 0.265 nan 8.300 nan 0.000 0.464 187 S N 5.097 120.884 115.700 0.144 0.000 2.525 187 S HA 0.865 5.335 4.470 -0.000 0.000 0.290 187 S C -1.042 173.584 174.600 0.043 0.000 1.152 187 S CA -0.476 57.702 58.200 -0.037 0.000 1.072 187 S CB 1.487 64.662 63.200 -0.043 0.000 1.027 187 S HN 0.727 nan 8.310 nan 0.000 0.500 188 V N 3.707 123.562 119.914 -0.099 0.000 2.735 188 V HA 0.588 4.708 4.120 -0.000 0.000 0.310 188 V C -2.414 173.672 176.094 -0.015 0.000 1.061 188 V CA -2.180 60.116 62.300 -0.007 0.000 0.913 188 V CB 1.565 33.387 31.823 -0.001 0.000 1.005 188 V HN 0.822 nan 8.190 nan 0.000 0.428 189 P HA 0.115 nan 4.420 nan 0.000 0.272 189 P C -0.874 176.539 177.300 0.188 0.000 1.230 189 P CA -0.226 62.942 63.100 0.113 0.000 0.788 189 P CB 0.287 32.055 31.700 0.113 0.000 0.949 190 Y N 2.178 122.517 120.300 0.065 0.000 2.620 190 Y HA 0.236 4.786 4.550 -0.000 0.000 0.330 190 Y C 0.113 176.086 175.900 0.123 0.000 1.186 190 Y CA -0.480 57.674 58.100 0.089 0.000 1.467 190 Y CB 0.060 38.487 38.460 -0.055 0.000 1.262 190 Y HN 0.138 nan 8.280 nan 0.000 0.550 191 V N 4.319 124.173 119.914 -0.100 0.000 2.647 191 V HA 0.524 4.644 4.120 -0.000 0.000 0.305 191 V C 0.596 176.518 176.094 -0.286 0.000 1.162 191 V CA -0.239 62.013 62.300 -0.081 0.000 1.248 191 V CB -0.258 31.574 31.823 0.014 0.000 1.508 191 V HN 1.112 nan 8.190 nan 0.000 0.647 192 G N 0.864 109.269 108.800 -0.659 0.000 2.467 192 G HA2 0.486 4.446 3.960 -0.000 0.000 0.257 192 G HA3 0.486 4.446 3.960 -0.000 0.000 0.257 192 G C 0.416 175.281 174.900 -0.058 0.000 1.227 192 G CA -0.541 44.348 45.100 -0.352 0.000 0.835 192 G HN 0.492 nan 8.290 nan 0.000 0.556 193 L N 0.303 121.485 121.223 -0.068 0.000 2.599 193 L HA 0.505 4.845 4.340 -0.000 0.000 0.230 193 L C 1.198 178.080 176.870 0.019 0.000 1.141 193 L CA -0.222 54.600 54.840 -0.029 0.000 0.877 193 L CB -1.588 40.421 42.059 -0.084 0.000 1.009 193 L HN 0.581 nan 8.230 nan 0.000 0.447 194 A N -1.449 121.414 122.820 0.072 0.000 2.556 194 A HA 0.609 4.929 4.320 -0.000 0.000 0.294 194 A C 0.913 178.601 177.584 0.173 0.000 1.091 194 A CA -0.139 51.945 52.037 0.078 0.000 0.704 194 A CB 0.760 19.775 19.000 0.026 0.000 1.300 194 A HN 0.015 nan 8.150 nan 0.000 0.406 195 S N -0.063 115.664 115.700 0.044 0.000 2.574 195 S HA 0.219 4.689 4.470 -0.000 0.000 0.261 195 S C 0.717 175.267 174.600 -0.084 0.000 0.973 195 S CA 1.294 59.467 58.200 -0.046 0.000 0.964 195 S CB -1.074 62.040 63.200 -0.143 0.000 0.744 195 S HN 2.251 nan 8.310 nan 0.000 0.536 196 A N -0.369 122.517 122.820 0.109 0.000 2.529 196 A HA 0.460 4.780 4.320 -0.000 0.000 0.300 196 A C -1.655 176.100 177.584 0.285 0.000 0.942 196 A CA -1.057 51.053 52.037 0.122 0.000 0.614 196 A CB -0.048 18.781 19.000 -0.285 0.000 1.367 196 A HN 0.045 nan 8.150 nan 0.000 0.443 197 Y N 1.818 122.174 120.300 0.094 0.000 2.335 197 Y HA 0.334 4.884 4.550 -0.000 0.000 0.331 197 Y C 0.942 176.947 175.900 0.175 0.000 1.094 197 Y CA -1.257 56.865 58.100 0.037 0.000 1.253 197 Y CB 0.610 39.042 38.460 -0.046 0.000 1.203 197 Y HN 0.582 nan 8.280 nan 0.000 0.508 198 N N 1.705 120.585 118.700 0.299 0.000 2.488 198 N HA 0.070 4.810 4.740 -0.000 0.000 0.274 198 N C 0.068 175.687 175.510 0.183 0.000 1.111 198 N CA 0.071 53.277 53.050 0.260 0.000 0.974 198 N CB 1.498 40.116 38.487 0.218 0.000 1.089 198 N HN 0.709 nan 8.380 nan 0.000 0.465 199 C N 2.086 121.501 119.300 0.191 0.000 2.487 199 C HA 0.321 4.781 4.460 -0.000 0.000 0.311 199 C C -0.148 175.118 174.990 0.460 0.000 1.367 199 C CA 0.176 59.404 59.018 0.350 0.000 1.865 199 C CB -0.262 27.776 27.740 0.497 0.000 2.277 199 C HN 0.550 nan 8.230 nan 0.000 0.521 200 F N 0.047 119.969 119.950 -0.046 0.000 2.518 200 F HA 0.447 4.974 4.527 -0.000 0.000 0.323 200 F C -0.563 175.228 175.800 -0.015 0.000 1.129 200 F CA -1.720 56.258 58.000 -0.037 0.000 0.920 200 F CB 0.419 39.387 39.000 -0.053 0.000 1.160 200 F HN 0.091 nan 8.300 nan 0.000 0.440 201 Y N 3.128 123.424 120.300 -0.006 0.000 2.594 201 Y HA 0.298 4.848 4.550 -0.000 0.000 0.338 201 Y C -0.123 175.627 175.900 -0.250 0.000 1.019 201 Y CA -1.077 56.976 58.100 -0.079 0.000 1.306 201 Y CB 0.517 38.934 38.460 -0.073 0.000 1.094 201 Y HN 0.598 nan 8.280 nan 0.000 0.534 202 D N 3.928 123.982 120.400 -0.575 0.000 2.540 202 D HA 0.329 4.969 4.640 -0.000 0.000 0.237 202 D C 0.074 175.878 176.300 -0.827 0.000 1.181 202 D CA 1.013 54.620 54.000 -0.656 0.000 1.119 202 D CB -0.253 40.422 40.800 -0.209 0.000 1.119 202 D HN 0.818 nan 8.370 nan 0.000 0.498 203 G N 1.052 109.234 108.800 -1.030 0.000 2.645 203 G HA2 0.524 4.484 3.960 -0.000 0.000 0.292 203 G HA3 0.524 4.484 3.960 -0.000 0.000 0.292 203 G C -1.940 172.917 174.900 -0.072 0.000 1.415 203 G CA -0.695 44.088 45.100 -0.528 0.000 0.785 203 G HN 0.168 nan 8.290 nan 0.000 0.483 204 Y N -0.653 119.779 120.300 0.220 0.000 2.524 204 Y HA 0.403 4.953 4.550 -0.000 0.000 0.347 204 Y C 1.558 177.590 175.900 0.219 0.000 1.005 204 Y CA -0.243 57.973 58.100 0.193 0.000 1.025 204 Y CB 2.391 40.912 38.460 0.102 0.000 1.275 204 Y HN 0.649 nan 8.280 nan 0.000 0.460 205 S N 0.154 116.073 115.700 0.365 0.000 2.387 205 S HA -0.127 4.343 4.470 -0.000 0.000 0.230 205 S C 0.200 175.053 174.600 0.420 0.000 1.035 205 S CA 1.936 60.337 58.200 0.334 0.000 1.014 205 S CB -0.676 62.727 63.200 0.339 0.000 0.836 205 S HN 0.856 nan 8.310 nan 0.000 0.466 206 H N -0.795 118.380 119.070 0.174 0.000 3.060 206 H HA 0.287 4.843 4.556 -0.000 0.000 0.330 206 H C -2.110 173.239 175.328 0.034 0.000 1.305 206 H CA -1.036 55.070 56.048 0.097 0.000 1.209 206 H CB -0.342 29.456 29.762 0.060 0.000 1.913 206 H HN 0.085 nan 8.280 nan 0.000 0.534 207 D N 1.775 122.193 120.400 0.029 0.000 2.551 207 D HA 0.115 4.755 4.640 -0.000 0.000 0.248 207 D C -0.564 175.657 176.300 -0.131 0.000 1.238 207 D CA 0.882 54.830 54.000 -0.087 0.000 1.236 207 D CB -0.230 40.565 40.800 -0.009 0.000 1.133 207 D HN 0.475 nan 8.370 nan 0.000 0.504 208 D N -0.448 119.778 120.400 -0.290 0.000 2.764 208 D HA 0.278 4.918 4.640 -0.000 0.000 0.227 208 D C 0.784 176.923 176.300 -0.269 0.000 1.347 208 D CA -0.766 53.070 54.000 -0.273 0.000 0.953 208 D CB 1.423 41.948 40.800 -0.458 0.000 1.476 208 D HN 0.036 nan 8.370 nan 0.000 0.585 209 A N 3.463 126.176 122.820 -0.179 0.000 2.009 209 A HA -0.189 4.131 4.320 -0.000 0.000 0.222 209 A C 1.402 178.935 177.584 -0.085 0.000 1.175 209 A CA 1.421 53.373 52.037 -0.141 0.000 0.651 209 A CB -0.151 18.800 19.000 -0.082 0.000 0.815 209 A HN 0.445 nan 8.150 nan 0.000 0.459 210 E N -0.315 119.842 120.200 -0.072 0.000 2.405 210 E HA 0.205 4.555 4.350 -0.000 0.000 0.214 210 E C 0.070 176.678 176.600 0.012 0.000 1.101 210 E CA 0.043 56.435 56.400 -0.014 0.000 1.254 210 E CB -0.246 29.451 29.700 -0.005 0.000 1.240 210 E HN 0.436 nan 8.360 nan 0.000 0.439 211 T N -1.034 113.545 114.554 0.041 0.000 2.940 211 T HA 0.310 4.660 4.350 -0.000 0.000 0.288 211 T C -0.384 174.468 174.700 0.253 0.000 1.045 211 T CA -0.592 61.580 62.100 0.121 0.000 1.018 211 T CB 1.090 69.987 68.868 0.047 0.000 1.151 211 T HN -0.098 nan 8.240 nan 0.000 0.529 212 Q N 1.738 121.640 119.800 0.170 0.000 2.286 212 Q HA 0.210 4.550 4.340 -0.000 0.000 0.257 212 Q C -1.326 174.647 176.000 -0.045 0.000 0.941 212 Q CA -0.223 55.633 55.803 0.088 0.000 0.912 212 Q CB 1.079 29.841 28.738 0.039 0.000 1.192 212 Q HN 0.679 nan 8.270 nan 0.000 0.410 213 Y N 1.400 121.490 120.300 -0.351 0.000 2.334 213 Y HA 0.529 5.079 4.550 -0.000 0.000 0.328 213 Y C 0.193 175.918 175.900 -0.293 0.000 1.130 213 Y CA 0.553 58.237 58.100 -0.693 0.000 1.163 213 Y CB 1.098 39.101 38.460 -0.761 0.000 1.207 213 Y HN 0.768 nan 8.280 nan 0.000 0.471 214 G N 4.573 113.065 108.800 -0.513 0.000 2.357 214 G HA2 -0.097 3.863 3.960 -0.000 0.000 0.643 214 G HA3 -0.097 3.863 3.960 -0.000 0.000 0.643 214 G C -0.059 174.776 174.900 -0.108 0.000 1.358 214 G CA -0.435 44.490 45.100 -0.292 0.000 0.986 214 G HN 1.372 nan 8.290 nan 0.000 0.620 215 I N -0.878 119.653 120.570 -0.066 0.000 3.291 215 I HA 0.046 4.216 4.170 -0.000 0.000 0.279 215 I C 2.005 178.064 176.117 -0.097 0.000 1.294 215 I CA 1.710 62.988 61.300 -0.037 0.000 1.428 215 I CB -0.667 37.317 38.000 -0.026 0.000 1.070 215 I HN 0.498 nan 8.210 nan 0.000 0.478 216 T N 1.842 116.338 114.554 -0.096 0.000 2.792 216 T HA -0.211 4.139 4.350 -0.000 0.000 0.268 216 T C 1.941 176.578 174.700 -0.104 0.000 1.059 216 T CA 1.992 64.029 62.100 -0.105 0.000 1.136 216 T CB -0.993 67.820 68.868 -0.091 0.000 0.846 216 T HN 0.585 nan 8.240 nan 0.000 0.489 217 V N -0.683 119.178 119.914 -0.089 0.000 2.346 217 V HA 0.103 4.223 4.120 -0.000 0.000 0.244 217 V C 2.261 178.315 176.094 -0.068 0.000 1.037 217 V CA 0.760 63.023 62.300 -0.061 0.000 1.029 217 V CB -0.942 30.846 31.823 -0.057 0.000 0.663 217 V HN 0.258 nan 8.190 nan 0.000 0.454 218 L N 0.843 121.944 121.223 -0.202 0.000 2.456 218 L HA 0.124 4.464 4.340 -0.000 0.000 0.224 218 L C 0.385 177.161 176.870 -0.156 0.000 1.148 218 L CA 1.340 56.027 54.840 -0.255 0.000 0.825 218 L CB -1.394 40.459 42.059 -0.344 0.000 0.937 218 L HN 0.499 nan 8.230 nan 0.000 0.450 219 N N 0.114 118.773 118.700 -0.069 0.000 2.904 219 N HA 0.176 4.916 4.740 -0.000 0.000 0.257 219 N C -0.967 174.552 175.510 0.014 0.000 1.363 219 N CA -0.270 52.722 53.050 -0.096 0.000 0.856 219 N CB 0.298 38.688 38.487 -0.162 0.000 1.166 219 N HN 0.150 nan 8.380 nan 0.000 0.499 220 H N -0.108 118.833 119.070 -0.216 0.000 2.538 220 H HA 0.469 5.025 4.556 -0.000 0.000 0.353 220 H C 0.075 175.282 175.328 -0.201 0.000 1.109 220 H CA -1.126 54.795 56.048 -0.211 0.000 1.192 220 H CB 1.228 30.888 29.762 -0.171 0.000 1.555 220 H HN 0.132 nan 8.280 nan 0.000 0.518 221 M N 1.357 120.898 119.600 -0.098 0.000 2.410 221 M HA 0.315 4.795 4.480 -0.000 0.000 0.376 221 M C 1.157 177.354 176.300 -0.171 0.000 1.051 221 M CA 0.496 55.734 55.300 -0.104 0.000 0.949 221 M CB 1.152 33.684 32.600 -0.113 0.000 1.577 221 M HN 1.020 nan 8.290 nan 0.000 0.560 222 G N 1.279 109.993 108.800 -0.144 0.000 2.574 222 G HA2 -0.285 3.675 3.960 -0.000 0.000 0.286 222 G HA3 -0.285 3.675 3.960 -0.000 0.000 0.286 222 G C 0.018 174.692 174.900 -0.377 0.000 1.212 222 G CA 0.146 45.128 45.100 -0.196 0.000 0.979 222 G HN 0.720 nan 8.290 nan 0.000 0.557 223 S N -1.474 113.981 115.700 -0.407 0.000 2.806 223 S HA 0.851 5.321 4.470 -0.000 0.000 0.315 223 S C -0.391 173.886 174.600 -0.539 0.000 1.127 223 S CA 0.355 58.298 58.200 -0.429 0.000 0.918 223 S CB 2.273 65.328 63.200 -0.241 0.000 1.240 223 S HN 1.666 nan 8.310 nan 0.000 0.552 224 M N 0.376 119.768 119.600 -0.347 0.000 2.644 224 M HA 0.833 5.313 4.480 -0.000 0.000 0.304 224 M C -1.764 174.308 176.300 -0.380 0.000 1.215 224 M CA -0.441 54.651 55.300 -0.347 0.000 0.871 224 M CB 2.102 34.645 32.600 -0.095 0.000 1.740 224 M HN 1.259 nan 8.290 nan 0.000 0.464 225 A N 3.014 125.456 122.820 -0.630 0.000 2.480 225 A HA 0.705 5.025 4.320 -0.000 0.000 0.289 225 A C -2.167 175.232 177.584 -0.309 0.000 1.044 225 A CA -0.534 51.295 52.037 -0.346 0.000 0.761 225 A CB 0.522 19.439 19.000 -0.137 0.000 1.289 225 A HN 0.657 nan 8.150 nan 0.000 0.401 226 F N 1.319 121.491 119.950 0.369 0.000 2.520 226 F HA 0.860 5.387 4.527 -0.000 0.000 0.322 226 F C 0.513 176.537 175.800 0.373 0.000 1.103 226 F CA -0.722 57.471 58.000 0.322 0.000 0.926 226 F CB 1.887 40.985 39.000 0.162 0.000 1.154 226 F HN 0.859 nan 8.300 nan 0.000 0.453 227 R N 1.811 122.568 120.500 0.428 0.000 2.987 227 R HA 0.889 5.229 4.340 -0.000 0.000 0.248 227 R C -1.818 174.549 176.300 0.113 0.000 1.264 227 R CA -0.956 55.233 56.100 0.148 0.000 1.026 227 R CB 1.910 31.916 30.300 -0.490 0.000 1.286 227 R HN 0.682 nan 8.270 nan 0.000 0.483 228 I N 2.815 123.455 120.570 0.117 0.000 2.476 228 I HA 0.142 4.312 4.170 -0.000 0.000 0.281 228 I C 1.127 177.341 176.117 0.161 0.000 1.040 228 I CA -0.968 60.423 61.300 0.151 0.000 1.094 228 I CB 2.317 40.430 38.000 0.190 0.000 1.219 228 I HN 0.652 nan 8.210 nan 0.000 0.450 229 V N 2.071 122.022 119.914 0.062 0.000 2.944 229 V HA -0.183 3.937 4.120 -0.000 0.000 0.265 229 V C 0.747 176.899 176.094 0.096 0.000 1.125 229 V CA 1.109 63.402 62.300 -0.013 0.000 1.145 229 V CB -1.793 30.083 31.823 0.090 0.000 0.725 229 V HN 0.698 nan 8.190 nan 0.000 0.510 230 N N 0.916 119.748 118.700 0.221 0.000 2.508 230 N HA 0.318 5.058 4.740 -0.000 0.000 0.285 230 N C -0.228 175.527 175.510 0.408 0.000 1.144 230 N CA -0.504 52.690 53.050 0.239 0.000 0.978 230 N CB 0.301 38.888 38.487 0.166 0.000 1.180 230 N HN 0.306 nan 8.380 nan 0.000 0.484 231 E N 0.906 121.293 120.200 0.313 0.000 2.180 231 E HA 0.011 4.361 4.350 -0.000 0.000 0.283 231 E C -0.269 176.354 176.600 0.039 0.000 1.061 231 E CA -0.310 56.255 56.400 0.275 0.000 0.861 231 E CB -0.281 29.531 29.700 0.187 0.000 1.056 231 E HN 0.666 nan 8.360 nan 0.000 0.407 232 H N 1.658 120.689 119.070 -0.065 0.000 3.128 232 H HA -0.145 4.411 4.556 -0.000 0.000 0.258 232 H C 0.223 175.506 175.328 -0.076 0.000 0.812 232 H CA 0.065 56.048 56.048 -0.108 0.000 1.446 232 H CB 0.255 29.911 29.762 -0.176 0.000 1.303 232 H HN 0.312 nan 8.280 nan 0.000 0.512 233 D N 2.147 122.452 120.400 -0.157 0.000 2.002 233 D HA -0.135 4.505 4.640 -0.000 0.000 0.260 233 D C 1.639 177.814 176.300 -0.209 0.000 1.159 233 D CA 0.672 54.574 54.000 -0.164 0.000 0.961 233 D CB 0.181 40.949 40.800 -0.053 0.000 1.222 233 D HN 0.915 nan 8.370 nan 0.000 0.500 234 E N 0.003 120.089 120.200 -0.190 0.000 2.175 234 E HA -0.075 4.275 4.350 -0.000 0.000 0.195 234 E C 0.894 177.423 176.600 -0.117 0.000 0.934 234 E CA 0.016 56.367 56.400 -0.082 0.000 0.870 234 E CB -0.077 29.627 29.700 0.007 0.000 0.838 234 E HN 0.554 nan 8.360 nan 0.000 0.474 235 H N 1.017 120.026 119.070 -0.102 0.000 2.430 235 H HA 0.335 4.891 4.556 -0.000 0.000 0.359 235 H C -0.494 174.793 175.328 -0.068 0.000 1.672 235 H CA -0.128 55.856 56.048 -0.107 0.000 1.445 235 H CB 0.418 30.067 29.762 -0.188 0.000 1.642 235 H HN -0.099 nan 8.280 nan 0.000 0.593 236 K N 0.134 120.562 120.400 0.047 0.000 2.164 236 K HA 0.330 4.650 4.320 -0.000 0.000 0.258 236 K C -1.274 175.376 176.600 0.084 0.000 0.951 236 K CA -0.533 55.751 56.287 -0.005 0.000 0.844 236 K CB 1.304 33.802 32.500 -0.004 0.000 1.099 236 K HN 0.793 nan 8.250 nan 0.000 0.435 237 T N 2.912 117.483 114.554 0.029 0.000 2.886 237 T HA 0.521 4.871 4.350 -0.000 0.000 0.292 237 T C -0.892 173.831 174.700 0.039 0.000 1.012 237 T CA -0.854 61.286 62.100 0.066 0.000 0.982 237 T CB 0.943 69.861 68.868 0.084 0.000 1.018 237 T HN 0.310 nan 8.240 nan 0.000 0.451 238 L N 2.189 123.436 121.223 0.040 0.000 2.365 238 L HA 0.776 5.116 4.340 -0.000 0.000 0.273 238 L C -0.601 176.286 176.870 0.030 0.000 1.000 238 L CA -0.957 53.898 54.840 0.025 0.000 0.819 238 L CB 2.078 44.142 42.059 0.010 0.000 1.284 238 L HN 0.441 nan 8.230 nan 0.000 0.418 239 V N 2.392 122.321 119.914 0.026 0.000 2.555 239 V HA 0.471 4.591 4.120 -0.000 0.000 0.302 239 V C -0.262 175.821 176.094 -0.018 0.000 1.038 239 V CA -0.836 61.478 62.300 0.023 0.000 0.887 239 V CB 2.073 33.928 31.823 0.054 0.000 0.991 239 V HN 0.579 nan 8.190 nan 0.000 0.434 240 K N 4.115 124.494 120.400 -0.034 0.000 2.507 240 K HA 0.533 4.853 4.320 -0.000 0.000 0.253 240 K C -1.176 175.357 176.600 -0.111 0.000 0.969 240 K CA -0.634 55.602 56.287 -0.086 0.000 0.908 240 K CB 1.753 34.209 32.500 -0.073 0.000 1.127 240 K HN 0.516 nan 8.250 nan 0.000 0.437 241 I N 4.124 124.572 120.570 -0.203 0.000 2.395 241 I HA 0.158 4.328 4.170 -0.000 0.000 0.289 241 I C -0.045 175.857 176.117 -0.357 0.000 1.023 241 I CA -0.038 61.094 61.300 -0.280 0.000 1.350 241 I CB 0.527 38.187 38.000 -0.567 0.000 1.409 241 I HN 0.338 nan 8.210 nan 0.000 0.507 242 R N 6.061 126.424 120.500 -0.228 0.000 2.562 242 R HA 0.718 5.058 4.340 -0.000 0.000 0.298 242 R C -1.537 174.638 176.300 -0.209 0.000 0.961 242 R CA -0.983 54.955 56.100 -0.269 0.000 0.881 242 R CB 1.712 31.981 30.300 -0.051 0.000 1.159 242 R HN 0.285 nan 8.270 nan 0.000 0.450 243 V N 2.395 122.057 119.914 -0.420 0.000 2.409 243 V HA 0.404 4.524 4.120 -0.000 0.000 0.291 243 V C -1.019 174.862 176.094 -0.354 0.000 1.020 243 V CA -0.972 61.195 62.300 -0.221 0.000 0.848 243 V CB 0.796 32.457 31.823 -0.270 0.000 0.990 243 V HN 0.603 nan 8.190 nan 0.000 0.430 244 Y N 3.405 123.755 120.300 0.083 0.000 2.377 244 Y HA 0.701 5.250 4.550 -0.000 0.000 0.339 244 Y C 0.116 176.155 175.900 0.232 0.000 1.011 244 Y CA -0.413 57.759 58.100 0.120 0.000 1.093 244 Y CB 1.705 40.204 38.460 0.064 0.000 1.201 244 Y HN 0.780 nan 8.280 nan 0.000 0.455 245 H N 3.802 123.020 119.070 0.246 0.000 2.771 245 H HA 0.499 5.055 4.556 -0.000 0.000 0.361 245 H C -1.668 173.734 175.328 0.123 0.000 1.108 245 H CA -1.185 55.000 56.048 0.227 0.000 1.201 245 H CB 1.726 31.686 29.762 0.330 0.000 1.681 245 H HN 0.822 nan 8.280 nan 0.000 0.534 246 R N 3.606 123.936 120.500 -0.283 0.000 2.388 246 R HA 0.641 4.981 4.340 -0.000 0.000 0.314 246 R C -0.947 175.015 176.300 -0.565 0.000 0.959 246 R CA -0.675 55.282 56.100 -0.239 0.000 0.851 246 R CB 0.883 31.097 30.300 -0.143 0.000 1.168 246 R HN 0.690 nan 8.270 nan 0.000 0.472 247 A N 4.443 127.050 122.820 -0.355 0.000 2.425 247 A HA 0.357 4.677 4.320 -0.000 0.000 0.249 247 A C -0.716 176.649 177.584 -0.366 0.000 1.084 247 A CA -0.154 51.529 52.037 -0.590 0.000 0.781 247 A CB 0.291 18.710 19.000 -0.968 0.000 1.019 247 A HN 0.834 nan 8.150 nan 0.000 0.490 248 K N 1.245 121.492 120.400 -0.256 0.000 2.575 248 K HA 0.536 4.856 4.320 -0.000 0.000 0.255 248 K C -0.728 175.944 176.600 0.120 0.000 0.953 248 K CA -0.683 55.556 56.287 -0.080 0.000 0.840 248 K CB 0.670 33.079 32.500 -0.151 0.000 1.303 248 K HN 0.875 nan 8.250 nan 0.000 0.438 249 H N 0.312 119.387 119.070 0.007 0.000 3.120 249 H HA -0.087 4.469 4.556 -0.000 0.000 0.252 249 H C -0.730 174.641 175.328 0.071 0.000 1.273 249 H CA 0.095 56.161 56.048 0.031 0.000 1.145 249 H CB -0.899 28.888 29.762 0.042 0.000 1.237 249 H HN 0.458 nan 8.280 nan 0.000 0.360 250 V N 0.062 120.070 119.914 0.156 0.000 2.904 250 V HA 0.471 4.591 4.120 -0.000 0.000 0.305 250 V C 0.607 176.687 176.094 -0.023 0.000 1.067 250 V CA -0.091 62.293 62.300 0.139 0.000 1.044 250 V CB 2.313 34.178 31.823 0.070 0.000 1.050 250 V HN 0.294 nan 8.190 nan 0.000 0.475 251 E N 0.288 120.461 120.200 -0.046 0.000 2.372 251 E HA 0.759 5.109 4.350 -0.000 0.000 0.279 251 E C -1.077 175.339 176.600 -0.307 0.000 0.946 251 E CA -0.599 55.581 56.400 -0.367 0.000 0.769 251 E CB 2.330 31.690 29.700 -0.567 0.000 1.230 251 E HN 1.062 nan 8.360 nan 0.000 0.442 252 A N 2.557 125.030 122.820 -0.580 0.000 2.515 252 A HA 0.749 5.069 4.320 -0.000 0.000 0.298 252 A C -1.764 175.727 177.584 -0.155 0.000 1.059 252 A CA -0.638 51.266 52.037 -0.222 0.000 0.698 252 A CB 1.338 19.829 19.000 -0.849 0.000 1.289 252 A HN 0.515 nan 8.150 nan 0.000 0.404 253 W N 1.306 122.657 121.300 0.085 0.000 2.936 253 W HA 0.522 5.182 4.660 -0.000 0.000 0.338 253 W C -0.377 176.291 176.519 0.248 0.000 1.121 253 W CA -0.806 56.636 57.345 0.161 0.000 1.209 253 W CB 1.244 30.809 29.460 0.175 0.000 1.420 253 W HN 0.748 nan 8.180 nan 0.000 0.516 254 I N 1.791 122.621 120.570 0.433 0.000 8.030 254 I HA -0.257 3.913 4.170 -0.000 0.000 0.126 254 I C -2.249 174.023 176.117 0.258 0.000 1.796 254 I CA -0.356 61.120 61.300 0.293 0.000 2.138 254 I CB -0.938 37.218 38.000 0.261 0.000 3.659 254 I HN -0.112 nan 8.210 nan 0.000 0.199 255 P HA 0.288 nan 4.420 nan 0.000 0.273 255 P C -0.211 177.108 177.300 0.032 0.000 1.250 255 P CA 0.056 63.249 63.100 0.155 0.000 0.793 255 P CB 0.657 32.419 31.700 0.105 0.000 1.011 256 R N -0.396 120.077 120.500 -0.045 0.000 3.288 256 R HA 0.855 5.195 4.340 -0.000 0.000 0.245 256 R C -0.909 175.363 176.300 -0.046 0.000 1.436 256 R CA -1.170 54.895 56.100 -0.059 0.000 1.036 256 R CB 0.250 30.474 30.300 -0.128 0.000 1.500 256 R HN 0.349 nan 8.270 nan 0.000 0.493 257 A N 1.720 124.529 122.820 -0.019 0.000 2.290 257 A HA 0.561 4.881 4.320 -0.000 0.000 0.310 257 A C -2.183 175.413 177.584 0.021 0.000 1.202 257 A CA -1.595 50.440 52.037 -0.003 0.000 0.837 257 A CB -0.012 18.993 19.000 0.009 0.000 1.139 257 A HN 0.450 nan 8.150 nan 0.000 0.509 258 P HA 0.291 nan 4.420 nan 0.000 0.271 258 P C -0.210 177.099 177.300 0.014 0.000 1.216 258 P CA -0.470 62.643 63.100 0.021 0.000 0.776 258 P CB 0.431 32.132 31.700 0.002 0.000 0.881 259 R N 1.907 122.417 120.500 0.016 0.000 2.538 259 R HA 0.256 4.596 4.340 -0.000 0.000 0.282 259 R C 0.834 177.079 176.300 -0.092 0.000 1.009 259 R CA 0.835 56.897 56.100 -0.064 0.000 1.063 259 R CB -0.078 30.121 30.300 -0.169 0.000 0.945 259 R HN 0.605 nan 8.270 nan 0.000 0.414 260 A N 5.145 127.894 122.820 -0.119 0.000 1.993 260 A HA 0.266 4.586 4.320 -0.000 0.000 0.202 260 A C 0.176 177.664 177.584 -0.159 0.000 1.461 260 A CA -0.087 51.879 52.037 -0.118 0.000 0.824 260 A CB 0.053 18.988 19.000 -0.107 0.000 1.024 260 A HN 0.512 nan 8.150 nan 0.000 0.507 261 L N 2.009 123.105 121.223 -0.212 0.000 2.371 261 L HA 0.274 4.614 4.340 -0.000 0.000 0.272 261 L C -2.134 174.600 176.870 -0.227 0.000 1.124 261 L CA -1.626 53.072 54.840 -0.238 0.000 0.816 261 L CB 1.038 42.845 42.059 -0.419 0.000 1.129 261 L HN 0.179 nan 8.230 nan 0.000 0.448 262 P HA 0.053 nan 4.420 nan 0.000 0.274 262 P C -1.045 176.171 177.300 -0.140 0.000 1.264 262 P CA -0.048 62.957 63.100 -0.157 0.000 0.795 262 P CB 0.399 32.081 31.700 -0.030 0.000 1.064 263 Y N -1.022 119.307 120.300 0.048 0.000 2.403 263 Y HA 0.385 4.935 4.550 -0.000 0.000 0.323 263 Y C 1.655 177.577 175.900 0.036 0.000 1.226 263 Y CA 0.053 58.178 58.100 0.041 0.000 1.235 263 Y CB 0.935 39.410 38.460 0.024 0.000 1.248 263 Y HN 0.393 nan 8.280 nan 0.000 0.489 264 T N -3.324 111.377 114.554 0.246 0.000 3.080 264 T HA 0.377 4.727 4.350 -0.000 0.000 0.280 264 T C -0.169 174.565 174.700 0.056 0.000 0.926 264 T CA 0.324 62.494 62.100 0.116 0.000 0.883 264 T CB -0.180 68.739 68.868 0.085 0.000 1.194 264 T HN 0.692 nan 8.240 nan 0.000 0.541 265 S N 0.537 116.254 115.700 0.028 0.000 2.712 265 S HA 0.402 4.872 4.470 -0.000 0.000 0.279 265 S C -1.593 172.959 174.600 -0.079 0.000 1.025 265 S CA -1.199 56.987 58.200 -0.023 0.000 0.861 265 S CB -0.225 62.966 63.200 -0.016 0.000 1.091 265 S HN 0.416 nan 8.310 nan 0.000 0.457 266 I N 2.680 123.197 120.570 -0.089 0.000 2.517 266 I HA 0.482 4.652 4.170 -0.000 0.000 0.285 266 I C 1.595 177.638 176.117 -0.123 0.000 1.106 266 I CA 0.923 62.148 61.300 -0.126 0.000 1.402 266 I CB -0.070 37.868 38.000 -0.103 0.000 1.399 266 I HN 1.386 nan 8.210 nan 0.000 0.535 267 G N 4.900 113.605 108.800 -0.158 0.000 2.137 267 G HA2 -0.215 3.745 3.960 -0.000 0.000 0.237 267 G HA3 -0.215 3.745 3.960 -0.000 0.000 0.237 267 G C 0.095 174.925 174.900 -0.116 0.000 1.002 267 G CA -0.511 44.501 45.100 -0.146 0.000 0.702 267 G HN 0.642 nan 8.290 nan 0.000 0.515 268 R N -0.480 119.962 120.500 -0.097 0.000 2.744 268 R HA 0.603 4.943 4.340 -0.000 0.000 0.279 268 R C -0.002 176.294 176.300 -0.006 0.000 0.977 268 R CA -0.156 55.921 56.100 -0.038 0.000 0.906 268 R CB 1.391 31.683 30.300 -0.014 0.000 1.197 268 R HN 0.288 nan 8.270 nan 0.000 0.463 269 T N -0.918 113.651 114.554 0.025 0.000 3.221 269 T HA 0.227 4.577 4.350 -0.000 0.000 0.246 269 T C 0.144 174.917 174.700 0.122 0.000 0.952 269 T CA -0.727 61.430 62.100 0.094 0.000 0.994 269 T CB -0.497 68.410 68.868 0.065 0.000 1.127 269 T HN 0.248 nan 8.240 nan 0.000 0.549 270 N N 2.275 121.034 118.700 0.098 0.000 2.447 270 N HA 0.622 5.362 4.740 -0.000 0.000 0.271 270 N C -0.673 174.912 175.510 0.125 0.000 1.226 270 N CA -0.671 52.382 53.050 0.004 0.000 0.980 270 N CB 0.625 39.092 38.487 -0.032 0.000 1.206 270 N HN 0.632 nan 8.380 nan 0.000 0.558 271 Y N -3.090 117.226 120.300 0.026 0.000 2.581 271 Y HA 0.599 5.149 4.550 -0.000 0.000 0.337 271 Y C -2.980 172.925 175.900 0.010 0.000 1.108 271 Y CA -2.346 55.761 58.100 0.012 0.000 1.033 271 Y CB -0.091 38.362 38.460 -0.011 0.000 1.318 271 Y HN 0.321 nan 8.280 nan 0.000 0.459 272 P HA 0.223 nan 4.420 nan 0.000 0.271 272 P C -1.288 176.095 177.300 0.138 0.000 1.220 272 P CA -0.484 62.685 63.100 0.115 0.000 0.768 272 P CB 0.897 32.660 31.700 0.105 0.000 0.848 273 K N 1.851 122.287 120.400 0.061 0.000 2.382 273 K HA 0.149 4.469 4.320 -0.000 0.000 0.275 273 K C 0.169 176.807 176.600 0.063 0.000 1.009 273 K CA -0.302 56.022 56.287 0.062 0.000 0.970 273 K CB -0.189 32.323 32.500 0.021 0.000 0.934 273 K HN 0.399 nan 8.250 nan 0.000 0.479 274 N N 0.408 119.146 118.700 0.063 0.000 2.590 274 N HA -0.188 4.552 4.740 -0.000 0.000 0.273 274 N C -1.434 174.100 175.510 0.040 0.000 1.210 274 N CA 0.565 53.640 53.050 0.042 0.000 0.676 274 N CB -0.418 38.086 38.487 0.029 0.000 0.881 274 N HN 0.750 nan 8.380 nan 0.000 0.550 275 T N 0.054 114.631 114.554 0.039 0.000 2.848 275 T HA 0.208 4.558 4.350 -0.000 0.000 0.285 275 T C -0.335 174.364 174.700 -0.002 0.000 0.995 275 T CA -0.623 61.490 62.100 0.021 0.000 0.970 275 T CB 1.683 70.568 68.868 0.029 0.000 0.976 275 T HN 0.271 nan 8.240 nan 0.000 0.441 276 E N 4.276 124.473 120.200 -0.005 0.000 2.502 276 E HA 0.108 4.458 4.350 -0.000 0.000 0.261 276 E C -1.786 174.798 176.600 -0.026 0.000 0.974 276 E CA -1.050 55.343 56.400 -0.012 0.000 0.936 276 E CB 0.461 30.155 29.700 -0.010 0.000 0.926 276 E HN 0.459 nan 8.360 nan 0.000 0.459 277 P HA -0.084 nan 4.420 nan 0.000 0.269 277 P C 0.212 177.486 177.300 -0.043 0.000 1.215 277 P CA -0.023 63.054 63.100 -0.039 0.000 0.780 277 P CB 0.896 32.577 31.700 -0.031 0.000 0.898 278 V N 1.735 121.615 119.914 -0.057 0.000 2.949 278 V HA 0.074 4.194 4.120 -0.000 0.000 0.245 278 V C 0.831 176.897 176.094 -0.046 0.000 1.086 278 V CA 0.487 62.751 62.300 -0.059 0.000 1.097 278 V CB -0.154 31.616 31.823 -0.087 0.000 0.762 278 V HN 0.268 nan 8.190 nan 0.000 0.470 279 I N 2.586 123.130 120.570 -0.043 0.000 2.421 279 I HA 0.217 4.387 4.170 -0.000 0.000 0.291 279 I C 0.650 176.752 176.117 -0.026 0.000 1.089 279 I CA -0.135 61.145 61.300 -0.033 0.000 1.354 279 I CB 0.217 38.197 38.000 -0.032 0.000 1.413 279 I HN 0.246 nan 8.210 nan 0.000 0.513 280 K N 6.011 126.398 120.400 -0.021 0.000 2.447 280 K HA -0.008 4.312 4.320 -0.000 0.000 0.281 280 K C 0.518 177.108 176.600 -0.015 0.000 1.031 280 K CA 0.056 56.334 56.287 -0.016 0.000 1.019 280 K CB 0.501 32.994 32.500 -0.012 0.000 0.918 280 K HN 0.461 nan 8.250 nan 0.000 0.476 281 K N 3.160 123.552 120.400 -0.014 0.000 2.219 281 K HA 0.047 4.367 4.320 -0.000 0.000 0.258 281 K C -0.252 176.341 176.600 -0.012 0.000 1.008 281 K CA -0.152 56.126 56.287 -0.014 0.000 0.928 281 K CB 0.706 33.199 32.500 -0.012 0.000 0.983 281 K HN 0.474 nan 8.250 nan 0.000 0.484 282 R N 3.463 123.954 120.500 -0.014 0.000 2.230 282 R HA 0.051 4.391 4.340 -0.000 0.000 0.337 282 R C -0.432 175.859 176.300 -0.014 0.000 1.063 282 R CA -0.274 55.817 56.100 -0.015 0.000 0.935 282 R CB 0.689 30.977 30.300 -0.021 0.000 1.121 282 R HN 0.516 nan 8.270 nan 0.000 0.486 283 K N 3.219 123.613 120.400 -0.009 0.000 2.412 283 K HA 0.081 4.401 4.320 -0.000 0.000 0.284 283 K C 0.510 177.103 176.600 -0.010 0.000 1.046 283 K CA 1.087 57.369 56.287 -0.008 0.000 0.999 283 K CB 0.406 32.904 32.500 -0.003 0.000 0.941 283 K HN 0.811 nan 8.250 nan 0.000 0.474 284 G N 4.062 112.855 108.800 -0.013 0.000 3.076 284 G HA2 -0.225 3.735 3.960 -0.000 0.000 0.256 284 G HA3 -0.225 3.735 3.960 -0.000 0.000 0.256 284 G C -0.668 174.217 174.900 -0.025 0.000 1.589 284 G CA 0.073 45.163 45.100 -0.016 0.000 1.044 284 G HN 0.676 nan 8.290 nan 0.000 0.563 285 D N -0.278 120.100 120.400 -0.037 0.000 2.450 285 D HA 0.609 5.249 4.640 -0.000 0.000 0.238 285 D C 1.346 177.606 176.300 -0.067 0.000 1.020 285 D CA 0.044 54.013 54.000 -0.053 0.000 1.010 285 D CB 1.985 42.743 40.800 -0.070 0.000 1.342 285 D HN 0.555 nan 8.370 nan 0.000 0.530 286 I N 0.106 120.633 120.570 -0.073 0.000 2.584 286 I HA -0.022 4.148 4.170 -0.000 0.000 0.255 286 I C 1.546 177.585 176.117 -0.131 0.000 1.145 286 I CA 1.242 62.494 61.300 -0.080 0.000 1.462 286 I CB 0.062 38.025 38.000 -0.061 0.000 1.102 286 I HN 0.184 nan 8.210 nan 0.000 0.433 287 K N 0.634 120.944 120.400 -0.150 0.000 2.155 287 K HA 0.088 4.408 4.320 -0.000 0.000 0.203 287 K C 1.006 177.374 176.600 -0.387 0.000 1.052 287 K CA 0.568 56.712 56.287 -0.238 0.000 0.948 287 K CB -0.309 32.089 32.500 -0.169 0.000 0.728 287 K HN 0.241 nan 8.250 nan 0.000 0.448 288 S N 1.249 116.808 115.700 -0.235 0.000 2.596 288 S HA -0.014 4.455 4.470 -0.000 0.000 0.298 288 S C -0.194 174.278 174.600 -0.212 0.000 1.255 288 S CA -0.025 58.066 58.200 -0.182 0.000 1.083 288 S CB -0.091 63.066 63.200 -0.071 0.000 0.837 288 S HN 0.040 nan 8.310 nan 0.000 0.499 289 Y N 0.000 120.297 120.300 -0.005 0.000 2.660 289 Y HA 0.000 4.550 4.550 -0.000 0.000 0.201 289 Y CA 0.000 58.097 58.100 -0.005 0.000 1.940 289 Y CB 0.000 38.457 38.460 -0.005 0.000 1.050 289 Y HN 0.000 nan 8.280 nan 0.000 0.758