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 1m4k_1_A DATA FIRST_RESID 8 DATA SEQUENCE PSLLAHPGPL VKSEETVILQ cWSDVRFEHF LLHREGKYKD TLHLIGEHHD DATA SEQUENCE GVSKANFSIG PMMQDLAGTY RcYGSVTHSP YQLSAPSDPL DIVITGLYEK DATA SEQUENCE PSLSAQPGPT VLAGESVTLS cSSRSSYDMY HLSREGEAHE RRFSAGPKVN DATA SEQUENCE GTFQADFPLG PATHGGTYRc FGSFRDSPYE WSNSSDPLLV SVT 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 8 P HA 0.000 nan 4.420 nan 0.000 0.216 8 P C 0.000 177.160 177.300 -0.234 0.000 1.155 8 P CA 0.000 63.068 63.100 -0.053 0.000 0.800 8 P CB 0.000 31.725 31.700 0.042 0.000 0.726 9 S N 1.091 116.489 115.700 -0.503 0.000 2.565 9 S HA 0.721 5.187 4.470 -0.007 0.000 0.290 9 S C -0.512 173.967 174.600 -0.201 0.000 1.150 9 S CA -0.587 57.323 58.200 -0.483 0.000 1.058 9 S CB 1.148 63.817 63.200 -0.885 0.000 1.032 9 S HN 0.532 nan 8.310 nan 0.000 0.510 10 L N 3.845 125.057 121.223 -0.019 0.000 2.409 10 L HA 0.746 5.082 4.340 -0.007 0.000 0.272 10 L C -2.022 174.900 176.870 0.087 0.000 0.980 10 L CA -0.319 54.555 54.840 0.056 0.000 0.826 10 L CB 1.034 43.082 42.059 -0.019 0.000 1.268 10 L HN 0.546 nan 8.230 nan 0.000 0.407 11 L N 4.504 125.797 121.223 0.116 0.000 2.445 11 L HA 0.900 5.236 4.340 -0.007 0.000 0.262 11 L C -0.182 176.602 176.870 -0.142 0.000 0.974 11 L CA -0.534 54.301 54.840 -0.009 0.000 0.822 11 L CB 1.991 44.066 42.059 0.025 0.000 1.339 11 L HN 0.709 nan 8.230 nan 0.000 0.409 12 A N 0.605 123.264 122.820 -0.269 0.000 2.327 12 A HA 0.722 5.038 4.320 -0.007 0.000 0.283 12 A C -1.000 176.252 177.584 -0.554 0.000 1.127 12 A CA -0.097 51.766 52.037 -0.289 0.000 0.810 12 A CB -0.044 18.821 19.000 -0.223 0.000 1.066 12 A HN 0.793 nan 8.150 nan 0.000 0.492 13 H N 2.444 121.470 119.070 -0.072 0.000 2.744 13 H HA 0.367 4.919 4.556 -0.006 0.000 0.339 13 H C -1.935 173.354 175.328 -0.066 0.000 1.004 13 H CA -1.246 54.763 56.048 -0.065 0.000 1.257 13 H CB 1.840 31.564 29.762 -0.064 0.000 1.552 13 H HN 0.482 nan 8.280 nan 0.000 0.522 14 P HA 0.096 nan 4.420 nan 0.000 0.229 14 P C 0.286 177.526 177.300 -0.101 0.000 1.160 14 P CA 0.686 63.779 63.100 -0.012 0.000 0.777 14 P CB 1.073 32.771 31.700 -0.005 0.000 0.814 15 G N 0.155 108.879 108.800 -0.126 0.000 2.466 15 G HA2 0.301 4.257 3.960 -0.007 0.000 0.291 15 G HA3 0.301 4.257 3.960 -0.007 0.000 0.291 15 G C -2.793 172.006 174.900 -0.167 0.000 1.460 15 G CA -0.699 44.309 45.100 -0.154 0.000 0.791 15 G HN -0.334 nan 8.290 nan 0.000 0.505 16 P HA 0.080 nan 4.420 nan 0.000 0.233 16 P C 0.372 177.505 177.300 -0.279 0.000 1.167 16 P CA 0.397 63.370 63.100 -0.212 0.000 0.770 16 P CB 0.232 31.820 31.700 -0.187 0.000 0.837 17 L N 0.732 121.788 121.223 -0.278 0.000 2.257 17 L HA 0.347 4.683 4.340 -0.007 0.000 0.290 17 L C -0.154 176.574 176.870 -0.237 0.000 1.044 17 L CA -0.835 53.780 54.840 -0.375 0.000 0.810 17 L CB 1.608 43.443 42.059 -0.373 0.000 1.193 17 L HN -0.324 nan 8.230 nan 0.000 0.425 18 V N 3.509 123.279 119.914 -0.240 0.000 2.378 18 V HA 0.263 4.379 4.120 -0.007 0.000 0.288 18 V C 0.191 176.220 176.094 -0.109 0.000 1.016 18 V CA -1.054 61.157 62.300 -0.147 0.000 0.840 18 V CB 1.562 33.300 31.823 -0.143 0.000 0.994 18 V HN 0.668 nan 8.190 nan 0.000 0.431 19 K N 2.304 122.671 120.400 -0.055 0.000 2.448 19 K HA 0.179 4.495 4.320 -0.007 0.000 0.278 19 K C 0.721 177.299 176.600 -0.035 0.000 1.009 19 K CA 0.109 56.382 56.287 -0.024 0.000 0.995 19 K CB 0.557 33.059 32.500 0.004 0.000 0.917 19 K HN 0.704 nan 8.250 nan 0.000 0.481 20 S N 2.609 118.290 115.700 -0.033 0.000 2.599 20 S HA -0.130 4.336 4.470 -0.007 0.000 0.303 20 S C 0.363 174.948 174.600 -0.025 0.000 1.267 20 S CA 0.731 58.910 58.200 -0.034 0.000 1.055 20 S CB -0.109 63.074 63.200 -0.029 0.000 0.790 20 S HN 0.772 nan 8.310 nan 0.000 0.500 21 E N -0.008 120.176 120.200 -0.027 0.000 3.680 21 E HA -0.237 4.109 4.350 -0.007 0.000 0.309 21 E C 0.096 176.683 176.600 -0.021 0.000 0.793 21 E CA 1.638 58.025 56.400 -0.022 0.000 1.083 21 E CB -0.932 28.760 29.700 -0.014 0.000 1.548 21 E HN 0.835 nan 8.360 nan 0.000 0.456 22 E N 0.209 120.394 120.200 -0.026 0.000 2.504 22 E HA 0.452 4.797 4.350 -0.007 0.000 0.253 22 E C 0.350 176.930 176.600 -0.032 0.000 1.151 22 E CA 0.078 56.463 56.400 -0.025 0.000 0.972 22 E CB 1.103 30.789 29.700 -0.023 0.000 1.247 22 E HN 0.140 nan 8.360 nan 0.000 0.519 23 T N -2.291 112.244 114.554 -0.032 0.000 2.907 23 T HA 0.612 4.958 4.350 -0.007 0.000 0.292 23 T C -0.725 173.950 174.700 -0.042 0.000 1.043 23 T CA -0.809 61.270 62.100 -0.036 0.000 1.003 23 T CB 1.573 70.425 68.868 -0.026 0.000 1.084 23 T HN 0.249 nan 8.240 nan 0.000 0.483 24 V N 1.837 121.718 119.914 -0.054 0.000 3.102 24 V HA 0.749 4.865 4.120 -0.007 0.000 0.312 24 V C -1.450 174.618 176.094 -0.045 0.000 1.135 24 V CA -1.473 60.792 62.300 -0.058 0.000 1.022 24 V CB 1.968 33.731 31.823 -0.099 0.000 1.056 24 V HN 1.014 nan 8.190 nan 0.000 0.436 25 I N 4.884 125.446 120.570 -0.014 0.000 2.406 25 I HA 0.432 4.598 4.170 -0.007 0.000 0.290 25 I C -0.784 175.360 176.117 0.044 0.000 0.999 25 I CA -0.465 60.846 61.300 0.018 0.000 1.124 25 I CB 1.706 39.721 38.000 0.025 0.000 1.289 25 I HN 0.355 nan 8.210 nan 0.000 0.441 26 L N 6.601 127.843 121.223 0.031 0.000 2.272 26 L HA 0.453 4.788 4.340 -0.007 0.000 0.289 26 L C -0.248 176.710 176.870 0.145 0.000 1.032 26 L CA -0.453 54.398 54.840 0.018 0.000 0.810 26 L CB 1.425 43.397 42.059 -0.146 0.000 1.205 26 L HN 0.617 nan 8.230 nan 0.000 0.422 27 Q N 2.923 122.825 119.800 0.169 0.000 2.307 27 Q HA 0.372 4.708 4.340 -0.007 0.000 0.262 27 Q C -1.408 174.695 176.000 0.171 0.000 0.961 27 Q CA -0.527 55.367 55.803 0.152 0.000 0.882 27 Q CB 1.866 30.678 28.738 0.122 0.000 1.264 27 Q HN 0.667 nan 8.270 nan 0.000 0.446 28 c N 6.424 125.045 118.600 0.035 0.000 2.319 28 c HA 0.730 5.296 4.570 -0.007 0.000 0.335 28 c C -0.792 173.150 174.090 -0.247 0.000 1.274 28 c CA -0.554 55.698 56.329 -0.128 0.000 1.806 28 c CB -0.291 42.056 42.510 -0.272 0.000 2.329 28 c HN 0.896 nan 8.230 nan 0.000 0.524 29 W N 2.171 123.366 121.300 -0.175 0.000 3.167 29 W HA 0.752 5.409 4.660 -0.006 0.000 0.324 29 W C -1.023 175.636 176.519 0.234 0.000 1.230 29 W CA -0.779 56.566 57.345 0.000 0.000 1.184 29 W CB 1.044 30.505 29.460 0.000 0.000 1.414 29 W HN 0.561 nan 8.180 nan 0.000 0.551 30 S N 0.002 115.941 115.700 0.398 0.000 2.615 30 S HA 0.278 4.744 4.470 -0.007 0.000 0.269 30 S C -0.073 174.676 174.600 0.249 0.000 1.161 30 S CA -0.319 57.992 58.200 0.185 0.000 0.817 30 S CB 1.628 65.083 63.200 0.424 0.000 1.131 30 S HN 0.432 nan 8.310 nan 0.000 0.467 31 D N 0.761 121.227 120.400 0.109 0.000 2.183 31 D HA 0.064 4.700 4.640 -0.007 0.000 0.205 31 D C 0.578 176.867 176.300 -0.017 0.000 0.962 31 D CA 0.926 54.980 54.000 0.089 0.000 0.849 31 D CB -0.167 40.663 40.800 0.050 0.000 0.978 31 D HN 0.322 nan 8.370 nan 0.000 0.488 32 V N 2.847 122.686 119.914 -0.125 0.000 2.458 32 V HA -0.064 4.052 4.120 -0.007 0.000 0.287 32 V C 1.137 176.898 176.094 -0.555 0.000 1.009 32 V CA 0.031 62.073 62.300 -0.430 0.000 1.091 32 V CB 0.285 31.676 31.823 -0.720 0.000 0.960 32 V HN 0.024 nan 8.190 nan 0.000 0.476 33 R N 4.938 125.175 120.500 -0.438 0.000 2.459 33 R HA 0.147 4.482 4.340 -0.007 0.000 0.301 33 R C -0.953 175.117 176.300 -0.383 0.000 1.286 33 R CA 0.009 55.888 56.100 -0.370 0.000 1.046 33 R CB -0.328 29.726 30.300 -0.409 0.000 1.071 33 R HN 0.470 nan 8.270 nan 0.000 0.512 34 F N 0.874 120.747 119.950 -0.129 0.000 2.385 34 F HA 0.220 4.743 4.527 -0.008 0.000 0.336 34 F C 1.665 177.396 175.800 -0.116 0.000 1.100 34 F CA -0.060 57.799 58.000 -0.235 0.000 1.116 34 F CB 1.366 40.000 39.000 -0.610 0.000 1.166 34 F HN 0.518 nan 8.300 nan 0.000 0.511 35 E N 1.621 121.883 120.200 0.103 0.000 2.250 35 E HA 0.031 4.376 4.350 -0.007 0.000 0.192 35 E C 0.186 176.617 176.600 -0.282 0.000 0.986 35 E CA 0.967 57.352 56.400 -0.024 0.000 0.849 35 E CB -0.352 29.303 29.700 -0.075 0.000 0.797 35 E HN 0.627 nan 8.360 nan 0.000 0.482 36 H N -2.436 116.616 119.070 -0.030 0.000 2.797 36 H HA 0.708 5.260 4.556 -0.007 0.000 0.372 36 H C -1.564 173.580 175.328 -0.306 0.000 1.168 36 H CA -1.108 54.895 56.048 -0.076 0.000 1.163 36 H CB 1.731 31.407 29.762 -0.143 0.000 1.778 36 H HN 0.206 nan 8.280 nan 0.000 0.551 37 F N 1.335 121.376 119.950 0.151 0.000 2.574 37 F HA 0.258 4.780 4.527 -0.007 0.000 0.313 37 F C -0.896 175.063 175.800 0.265 0.000 1.130 37 F CA -0.729 57.367 58.000 0.160 0.000 0.936 37 F CB 1.677 40.828 39.000 0.252 0.000 1.219 37 F HN 0.116 nan 8.300 nan 0.000 0.445 38 L N 4.871 126.312 121.223 0.363 0.000 2.325 38 L HA 0.433 4.769 4.340 -0.007 0.000 0.281 38 L C -0.599 176.353 176.870 0.137 0.000 1.004 38 L CA -0.475 54.515 54.840 0.249 0.000 0.823 38 L CB 1.648 43.794 42.059 0.146 0.000 1.236 38 L HN 0.563 nan 8.230 nan 0.000 0.415 39 L N 4.374 125.470 121.223 -0.212 0.000 2.257 39 L HA 0.337 4.673 4.340 -0.007 0.000 0.290 39 L C -0.837 176.032 176.870 -0.000 0.000 1.044 39 L CA -0.464 54.148 54.840 -0.380 0.000 0.810 39 L CB 0.900 42.228 42.059 -1.218 0.000 1.193 39 L HN 0.636 nan 8.230 nan 0.000 0.425 40 H N 5.138 124.231 119.070 0.037 0.000 2.459 40 H HA 0.402 4.953 4.556 -0.007 0.000 0.332 40 H C -0.764 174.494 175.328 -0.117 0.000 1.094 40 H CA -0.522 55.542 56.048 0.027 0.000 1.224 40 H CB 1.145 31.001 29.762 0.156 0.000 1.449 40 H HN 0.563 nan 8.280 nan 0.000 0.484 41 R N 4.189 124.168 120.500 -0.868 0.000 2.338 41 R HA 0.274 4.610 4.340 -0.007 0.000 0.317 41 R C -0.490 175.236 176.300 -0.958 0.000 0.968 41 R CA -0.541 54.915 56.100 -1.073 0.000 0.849 41 R CB 0.812 30.449 30.300 -1.105 0.000 1.128 41 R HN 0.777 nan 8.270 nan 0.000 0.448 42 E N 1.696 121.491 120.200 -0.676 0.000 2.622 42 E HA 0.473 4.819 4.350 -0.007 0.000 0.255 42 E C 0.167 176.586 176.600 -0.302 0.000 1.313 42 E CA 0.353 56.524 56.400 -0.382 0.000 1.011 42 E CB 0.630 30.207 29.700 -0.205 0.000 1.173 42 E HN 0.873 nan 8.360 nan 0.000 0.601 43 G N 0.424 109.109 108.800 -0.193 0.000 2.627 43 G HA2 -0.277 3.679 3.960 -0.007 0.000 0.214 43 G HA3 -0.277 3.679 3.960 -0.007 0.000 0.214 43 G C 0.016 174.790 174.900 -0.211 0.000 1.331 43 G CA 0.037 45.018 45.100 -0.198 0.000 0.891 43 G HN 0.573 nan 8.290 nan 0.000 0.539 44 K N -0.892 119.310 120.400 -0.330 0.000 2.551 44 K HA 0.264 4.579 4.320 -0.007 0.000 0.192 44 K C 0.207 176.490 176.600 -0.528 0.000 1.027 44 K CA 1.011 57.040 56.287 -0.430 0.000 1.059 44 K CB 0.074 32.255 32.500 -0.532 0.000 0.831 44 K HN 0.476 nan 8.250 nan 0.000 0.508 45 Y N 2.258 122.496 120.300 -0.104 0.000 2.696 45 Y HA 0.182 4.728 4.550 -0.007 0.000 0.255 45 Y C -0.672 175.146 175.900 -0.136 0.000 1.103 45 Y CA -1.829 56.210 58.100 -0.102 0.000 1.126 45 Y CB 0.193 38.587 38.460 -0.110 0.000 1.197 45 Y HN 0.033 nan 8.280 nan 0.000 0.574 46 K N 0.132 120.517 120.400 -0.026 0.000 2.527 46 K HA 0.196 4.512 4.320 -0.007 0.000 0.278 46 K C -0.650 175.959 176.600 0.015 0.000 0.981 46 K CA 0.438 56.683 56.287 -0.070 0.000 1.009 46 K CB 1.060 33.568 32.500 0.013 0.000 0.895 46 K HN 0.064 nan 8.250 nan 0.000 0.493 47 D N 0.171 120.573 120.400 0.003 0.000 2.725 47 D HA 0.365 5.000 4.640 -0.007 0.000 0.292 47 D C -1.429 174.987 176.300 0.193 0.000 1.288 47 D CA -0.363 53.688 54.000 0.084 0.000 0.784 47 D CB 2.532 43.352 40.800 0.033 0.000 1.308 47 D HN 0.671 nan 8.370 nan 0.000 0.429 48 T N 0.708 115.367 114.554 0.174 0.000 2.993 48 T HA 0.548 4.894 4.350 -0.007 0.000 0.312 48 T C -0.512 174.279 174.700 0.152 0.000 1.115 48 T CA -0.504 61.710 62.100 0.191 0.000 1.027 48 T CB 1.232 70.196 68.868 0.159 0.000 1.116 48 T HN 0.156 nan 8.240 nan 0.000 0.464 49 L N 2.802 124.106 121.223 0.135 0.000 2.334 49 L HA 0.605 4.940 4.340 -0.007 0.000 0.273 49 L C -0.142 176.952 176.870 0.373 0.000 1.013 49 L CA -1.003 53.976 54.840 0.232 0.000 0.816 49 L CB 1.569 43.768 42.059 0.234 0.000 1.278 49 L HN 0.673 nan 8.230 nan 0.000 0.431 50 H N 4.023 123.301 119.070 0.347 0.000 2.600 50 H HA 0.625 5.177 4.556 -0.007 0.000 0.357 50 H C -1.958 173.534 175.328 0.274 0.000 1.106 50 H CA -0.622 55.606 56.048 0.300 0.000 1.193 50 H CB 1.909 31.738 29.762 0.112 0.000 1.594 50 H HN 0.466 nan 8.280 nan 0.000 0.526 51 L N 5.244 126.094 121.223 -0.621 0.000 2.445 51 L HA 0.274 4.610 4.340 -0.007 0.000 0.262 51 L C -0.334 176.271 176.870 -0.443 0.000 0.974 51 L CA -1.079 53.385 54.840 -0.626 0.000 0.822 51 L CB 2.464 44.087 42.059 -0.727 0.000 1.339 51 L HN 0.556 nan 8.230 nan 0.000 0.409 52 I N 1.909 122.305 120.570 -0.289 0.000 2.588 52 I HA 0.130 4.296 4.170 -0.007 0.000 0.283 52 I C 1.152 177.233 176.117 -0.061 0.000 1.119 52 I CA 0.356 61.580 61.300 -0.127 0.000 1.419 52 I CB 0.755 38.707 38.000 -0.081 0.000 1.394 52 I HN 0.646 nan 8.210 nan 0.000 0.562 53 G N 5.085 113.901 108.800 0.026 0.000 2.634 53 G HA2 0.280 4.236 3.960 -0.007 0.000 0.255 53 G HA3 0.280 4.236 3.960 -0.007 0.000 0.255 53 G C -0.389 174.432 174.900 -0.132 0.000 1.205 53 G CA -0.316 44.897 45.100 0.189 0.000 0.884 53 G HN 0.746 nan 8.290 nan 0.000 0.549 54 E N -0.728 119.379 120.200 -0.154 0.000 2.290 54 E HA 0.383 4.728 4.350 -0.007 0.000 0.274 54 E C -1.468 174.967 176.600 -0.276 0.000 0.889 54 E CA -0.784 55.404 56.400 -0.353 0.000 0.760 54 E CB 1.247 30.852 29.700 -0.158 0.000 1.206 54 E HN 0.695 nan 8.360 nan 0.000 0.419 55 H N 1.621 120.734 119.070 0.071 0.000 2.489 55 H HA 0.613 5.166 4.556 -0.006 0.000 0.343 55 H C 0.632 175.983 175.328 0.038 0.000 1.086 55 H CA -0.045 56.045 56.048 0.070 0.000 1.198 55 H CB 1.519 31.314 29.762 0.055 0.000 1.490 55 H HN 0.683 nan 8.280 nan 0.000 0.504 56 H N 0.493 119.642 119.070 0.132 0.000 5.310 56 H HA 0.344 4.896 4.556 -0.007 0.000 0.095 56 H C 1.078 176.443 175.328 0.063 0.000 1.316 56 H CA 0.101 56.188 56.048 0.065 0.000 0.281 56 H CB -0.690 29.087 29.762 0.023 0.000 1.682 56 H HN 0.747 nan 8.280 nan 0.000 0.128 57 D N 0.784 121.209 120.400 0.043 0.000 2.924 57 D HA 0.385 5.020 4.640 -0.007 0.000 0.239 57 D C 1.549 177.883 176.300 0.056 0.000 1.198 57 D CA 0.953 54.975 54.000 0.036 0.000 0.958 57 D CB -1.994 38.816 40.800 0.017 0.000 1.169 57 D HN 1.907 nan 8.370 nan 0.000 0.438 58 G N -1.318 107.523 108.800 0.068 0.000 2.143 58 G HA2 -0.073 3.883 3.960 -0.007 0.000 0.248 58 G HA3 -0.073 3.883 3.960 -0.007 0.000 0.248 58 G C 0.365 175.324 174.900 0.099 0.000 0.991 58 G CA 0.373 45.512 45.100 0.065 0.000 0.689 58 G HN 1.203 nan 8.290 nan 0.000 0.522 59 V N -0.127 119.876 119.914 0.149 0.000 2.823 59 V HA 0.778 4.893 4.120 -0.007 0.000 0.312 59 V C 0.263 176.540 176.094 0.306 0.000 1.072 59 V CA -0.548 61.887 62.300 0.225 0.000 0.937 59 V CB 2.150 34.123 31.823 0.250 0.000 1.013 59 V HN 0.290 nan 8.190 nan 0.000 0.430 60 S N 3.298 119.244 115.700 0.411 0.000 2.451 60 S HA 0.753 5.219 4.470 -0.007 0.000 0.301 60 S C -0.555 174.425 174.600 0.634 0.000 1.116 60 S CA -0.784 57.777 58.200 0.602 0.000 1.093 60 S CB 1.052 64.648 63.200 0.660 0.000 1.017 60 S HN 0.854 nan 8.310 nan 0.000 0.482 61 K N 0.243 120.897 120.400 0.423 0.000 2.556 61 K HA 0.852 5.168 4.320 -0.007 0.000 0.274 61 K C -1.748 174.717 176.600 -0.224 0.000 0.966 61 K CA -1.152 55.124 56.287 -0.017 0.000 0.865 61 K CB 1.665 34.199 32.500 0.056 0.000 1.444 61 K HN 0.552 nan 8.250 nan 0.000 0.433 62 A N 1.574 124.077 122.820 -0.527 0.000 2.488 62 A HA 0.498 4.814 4.320 -0.007 0.000 0.298 62 A C -1.703 175.679 177.584 -0.337 0.000 1.044 62 A CA -1.015 50.768 52.037 -0.424 0.000 0.693 62 A CB 1.254 19.978 19.000 -0.460 0.000 1.272 62 A HN 0.824 nan 8.150 nan 0.000 0.402 63 N N 1.204 119.696 118.700 -0.347 0.000 2.501 63 N HA 0.515 5.251 4.740 -0.007 0.000 0.245 63 N C -1.603 173.741 175.510 -0.277 0.000 0.974 63 N CA -0.125 52.801 53.050 -0.207 0.000 0.941 63 N CB 0.934 39.321 38.487 -0.166 0.000 1.122 63 N HN 0.497 nan 8.380 nan 0.000 0.507 64 F N 0.971 120.870 119.950 -0.084 0.000 2.411 64 F HA 0.227 4.751 4.527 -0.005 0.000 0.350 64 F C 1.111 176.868 175.800 -0.071 0.000 1.114 64 F CA -0.738 57.222 58.000 -0.066 0.000 1.135 64 F CB 1.381 40.349 39.000 -0.054 0.000 1.120 64 F HN 0.245 nan 8.300 nan 0.000 0.495 65 S N 5.050 120.797 115.700 0.080 0.000 2.399 65 S HA 0.393 4.859 4.470 -0.007 0.000 0.301 65 S C -0.285 174.338 174.600 0.037 0.000 1.093 65 S CA -0.798 57.419 58.200 0.029 0.000 1.077 65 S CB -0.365 62.833 63.200 -0.004 0.000 0.980 65 S HN 0.381 nan 8.310 nan 0.000 0.494 66 I N 5.734 126.303 120.570 -0.003 0.000 2.278 66 I HA 0.210 4.376 4.170 -0.007 0.000 0.296 66 I C 1.643 177.748 176.117 -0.021 0.000 1.121 66 I CA -0.201 61.085 61.300 -0.023 0.000 1.267 66 I CB -0.536 37.397 38.000 -0.112 0.000 1.447 66 I HN 0.803 nan 8.210 nan 0.000 0.509 67 G N 9.117 117.917 108.800 0.000 0.000 3.185 67 G HA2 -0.077 3.878 3.960 -0.007 0.000 0.230 67 G HA3 -0.077 3.878 3.960 -0.007 0.000 0.230 67 G C -2.307 172.583 174.900 -0.017 0.000 1.240 67 G CA -0.615 44.482 45.100 -0.005 0.000 0.859 67 G HN 0.455 nan 8.290 nan 0.000 0.589 68 P HA -0.052 nan 4.420 nan 0.000 0.255 68 P C 0.317 177.600 177.300 -0.029 0.000 1.141 68 P CA 0.268 63.354 63.100 -0.022 0.000 0.767 68 P CB 0.177 31.866 31.700 -0.018 0.000 0.726 69 M N 5.544 125.122 119.600 -0.036 0.000 2.290 69 M HA 0.052 4.527 4.480 -0.007 0.000 0.356 69 M C -0.340 175.936 176.300 -0.041 0.000 1.448 69 M CA 1.726 56.999 55.300 -0.044 0.000 0.993 69 M CB -0.592 31.973 32.600 -0.059 0.000 1.934 69 M HN 0.311 nan 8.290 nan 0.000 0.461 70 M N 2.882 122.457 119.600 -0.042 0.000 2.619 70 M HA 0.240 4.716 4.480 -0.007 0.000 0.297 70 M C 0.758 177.031 176.300 -0.045 0.000 1.229 70 M CA -0.752 54.521 55.300 -0.045 0.000 0.860 70 M CB 1.994 34.559 32.600 -0.057 0.000 1.741 70 M HN 0.725 nan 8.290 nan 0.000 0.462 71 Q N 1.423 121.202 119.800 -0.035 0.000 2.112 71 Q HA -0.225 4.111 4.340 -0.007 0.000 0.206 71 Q C 0.873 176.863 176.000 -0.016 0.000 0.987 71 Q CA 2.592 58.392 55.803 -0.005 0.000 0.858 71 Q CB 0.020 28.774 28.738 0.027 0.000 0.905 71 Q HN 0.832 nan 8.270 nan 0.000 0.420 72 D N 0.106 120.437 120.400 -0.116 0.000 2.263 72 D HA -0.172 4.464 4.640 -0.007 0.000 0.208 72 D C 1.818 178.064 176.300 -0.090 0.000 0.971 72 D CA 0.740 54.591 54.000 -0.248 0.000 0.867 72 D CB -0.343 40.135 40.800 -0.536 0.000 0.929 72 D HN 0.379 nan 8.370 nan 0.000 0.492 73 L N 0.325 121.518 121.223 -0.049 0.000 2.554 73 L HA 0.196 4.531 4.340 -0.007 0.000 0.226 73 L C 1.274 178.185 176.870 0.068 0.000 1.137 73 L CA -0.232 54.624 54.840 0.026 0.000 0.863 73 L CB -0.165 41.909 42.059 0.025 0.000 0.985 73 L HN -0.055 nan 8.230 nan 0.000 0.451 74 A N 0.189 123.002 122.820 -0.013 0.000 2.327 74 A HA 0.670 4.986 4.320 -0.007 0.000 0.283 74 A C 0.499 177.905 177.584 -0.297 0.000 1.127 74 A CA 0.492 52.490 52.037 -0.063 0.000 0.810 74 A CB 0.646 19.622 19.000 -0.040 0.000 1.066 74 A HN 0.306 nan 8.150 nan 0.000 0.492 75 G N -0.144 108.406 108.800 -0.418 0.000 2.350 75 G HA2 0.394 4.350 3.960 -0.007 0.000 0.282 75 G HA3 0.394 4.350 3.960 -0.007 0.000 0.282 75 G C -0.618 174.080 174.900 -0.337 0.000 1.314 75 G CA -0.203 44.360 45.100 -0.896 0.000 0.915 75 G HN 0.939 nan 8.290 nan 0.000 0.499 76 T N 0.893 115.254 114.554 -0.321 0.000 2.817 76 T HA 0.611 4.957 4.350 -0.007 0.000 0.293 76 T C -0.911 173.638 174.700 -0.251 0.000 0.964 76 T CA 0.470 62.505 62.100 -0.108 0.000 1.085 76 T CB 0.667 69.503 68.868 -0.054 0.000 0.921 76 T HN 0.379 nan 8.240 nan 0.000 0.502 77 Y N 1.520 121.743 120.300 -0.129 0.000 2.549 77 Y HA 0.697 5.243 4.550 -0.006 0.000 0.339 77 Y C 0.731 176.566 175.900 -0.109 0.000 1.053 77 Y CA -1.222 56.792 58.100 -0.143 0.000 1.105 77 Y CB 1.887 40.258 38.460 -0.149 0.000 1.258 77 Y HN 0.407 nan 8.280 nan 0.000 0.478 78 R N 0.920 121.454 120.500 0.058 0.000 2.604 78 R HA 0.633 4.969 4.340 -0.007 0.000 0.270 78 R C -1.719 174.521 176.300 -0.100 0.000 1.052 78 R CA -0.724 55.344 56.100 -0.054 0.000 0.902 78 R CB 1.462 31.709 30.300 -0.088 0.000 1.233 78 R HN 0.851 nan 8.270 nan 0.000 0.455 79 c N -0.309 118.150 118.600 -0.235 0.000 2.630 79 c HA 0.837 5.402 4.570 -0.007 0.000 0.346 79 c C -0.844 172.979 174.090 -0.445 0.000 1.245 79 c CA -1.161 55.066 56.329 -0.170 0.000 1.804 79 c CB 0.491 42.994 42.510 -0.012 0.000 2.279 79 c HN 0.796 nan 8.230 nan 0.000 0.498 80 Y N -0.536 119.767 120.300 0.005 0.000 2.524 80 Y HA 0.646 5.192 4.550 -0.007 0.000 0.347 80 Y C 0.663 176.395 175.900 -0.279 0.000 1.005 80 Y CA -0.279 57.749 58.100 -0.120 0.000 1.025 80 Y CB 2.079 40.474 38.460 -0.108 0.000 1.275 80 Y HN 1.106 nan 8.280 nan 0.000 0.460 81 G N 0.381 108.770 108.800 -0.685 0.000 2.437 81 G HA2 0.528 4.483 3.960 -0.007 0.000 0.319 81 G HA3 0.528 4.483 3.960 -0.007 0.000 0.319 81 G C -0.975 173.433 174.900 -0.821 0.000 1.158 81 G CA -0.498 43.579 45.100 -1.706 0.000 0.899 81 G HN 0.516 nan 8.290 nan 0.000 0.502 82 S N -1.360 114.113 115.700 -0.379 0.000 2.550 82 S HA 0.442 4.908 4.470 -0.007 0.000 0.270 82 S C 0.110 174.857 174.600 0.246 0.000 1.145 82 S CA 0.006 58.230 58.200 0.040 0.000 0.852 82 S CB 1.688 64.900 63.200 0.020 0.000 1.119 82 S HN 1.436 nan 8.310 nan 0.000 0.465 83 V N 0.518 120.594 119.914 0.270 0.000 3.398 83 V HA 0.408 4.524 4.120 -0.007 0.000 0.298 83 V C 0.646 176.899 176.094 0.264 0.000 1.496 83 V CA 0.612 63.071 62.300 0.265 0.000 1.044 83 V CB -0.455 31.474 31.823 0.176 0.000 0.880 83 V HN 0.906 nan 8.190 nan 0.000 0.443 84 T N -1.795 112.919 114.554 0.266 0.000 2.893 84 T HA 0.725 5.070 4.350 -0.007 0.000 0.279 84 T C 0.159 175.004 174.700 0.242 0.000 0.991 84 T CA 0.523 62.740 62.100 0.195 0.000 0.950 84 T CB 0.980 69.904 68.868 0.093 0.000 1.223 84 T HN 1.069 nan 8.240 nan 0.000 0.585 85 H N -0.695 118.403 119.070 0.047 0.000 2.472 85 H HA 0.745 5.297 4.556 -0.007 0.000 0.335 85 H C 0.808 175.794 175.328 -0.570 0.000 1.136 85 H CA -0.465 55.507 56.048 -0.126 0.000 1.264 85 H CB 0.631 30.360 29.762 -0.056 0.000 1.486 85 H HN 0.936 nan 8.280 nan 0.000 0.517 86 S N 1.923 116.873 115.700 -1.250 0.000 2.573 86 S HA 0.108 4.573 4.470 -0.007 0.000 0.297 86 S C -2.157 172.124 174.600 -0.531 0.000 1.280 86 S CA -0.799 56.656 58.200 -1.242 0.000 1.061 86 S CB -0.477 62.106 63.200 -1.028 0.000 0.812 86 S HN 0.737 nan 8.310 nan 0.000 0.500 87 P HA 0.192 nan 4.420 nan 0.000 0.271 87 P C -1.079 176.004 177.300 -0.363 0.000 1.233 87 P CA -0.126 62.747 63.100 -0.379 0.000 0.764 87 P CB 0.105 31.684 31.700 -0.201 0.000 0.825 88 Y N 0.875 121.086 120.300 -0.148 0.000 2.511 88 Y HA 0.095 4.641 4.550 -0.007 0.000 0.332 88 Y C 1.359 177.200 175.900 -0.098 0.000 1.177 88 Y CA 0.180 58.197 58.100 -0.138 0.000 1.422 88 Y CB 0.373 38.728 38.460 -0.175 0.000 1.271 88 Y HN 0.354 nan 8.280 nan 0.000 0.550 89 Q N 3.239 123.097 119.800 0.096 0.000 2.349 89 Q HA 0.293 4.629 4.340 -0.007 0.000 0.254 89 Q C -1.454 174.581 176.000 0.058 0.000 0.980 89 Q CA -0.882 54.949 55.803 0.046 0.000 0.924 89 Q CB 0.463 29.227 28.738 0.043 0.000 1.209 89 Q HN 0.498 nan 8.270 nan 0.000 0.445 90 L N 2.665 123.892 121.223 0.006 0.000 2.371 90 L HA 0.232 4.568 4.340 -0.007 0.000 0.272 90 L C 0.820 177.727 176.870 0.063 0.000 1.124 90 L CA 0.381 55.216 54.840 -0.008 0.000 0.816 90 L CB 1.079 43.037 42.059 -0.169 0.000 1.129 90 L HN 0.712 nan 8.230 nan 0.000 0.448 91 S N 2.025 117.780 115.700 0.091 0.000 2.625 91 S HA 0.706 5.172 4.470 -0.007 0.000 0.262 91 S C 0.218 174.933 174.600 0.191 0.000 1.223 91 S CA -0.356 57.926 58.200 0.137 0.000 0.993 91 S CB 0.523 63.786 63.200 0.106 0.000 1.051 91 S HN 0.800 nan 8.310 nan 0.000 0.562 92 A N 1.982 124.885 122.820 0.138 0.000 2.388 92 A HA 0.569 4.885 4.320 -0.007 0.000 0.257 92 A C -1.949 175.635 177.584 0.000 0.000 1.095 92 A CA -1.659 50.441 52.037 0.106 0.000 0.791 92 A CB -0.672 18.366 19.000 0.063 0.000 1.029 92 A HN 0.758 nan 8.150 nan 0.000 0.489 93 P HA 0.111 nan 4.420 nan 0.000 0.272 93 P C 0.181 177.293 177.300 -0.313 0.000 1.223 93 P CA 0.007 62.788 63.100 -0.532 0.000 0.784 93 P CB 0.785 32.272 31.700 -0.355 0.000 0.923 94 S N 0.878 116.360 115.700 -0.363 0.000 2.641 94 S HA 0.178 4.643 4.470 -0.007 0.000 0.261 94 S C 0.176 174.691 174.600 -0.140 0.000 1.257 94 S CA -0.589 57.490 58.200 -0.201 0.000 0.983 94 S CB -0.009 63.082 63.200 -0.181 0.000 0.990 94 S HN 0.368 nan 8.310 nan 0.000 0.572 95 D N 2.736 123.082 120.400 -0.090 0.000 2.399 95 D HA 0.312 4.948 4.640 -0.007 0.000 0.241 95 D C -1.936 174.336 176.300 -0.046 0.000 1.133 95 D CA -0.945 53.024 54.000 -0.052 0.000 0.890 95 D CB 0.344 41.126 40.800 -0.030 0.000 1.201 95 D HN 0.410 nan 8.370 nan 0.000 0.432 96 P HA 0.148 nan 4.420 nan 0.000 0.272 96 P C -0.714 176.588 177.300 0.002 0.000 1.223 96 P CA -0.508 62.587 63.100 -0.007 0.000 0.784 96 P CB 0.860 32.564 31.700 0.006 0.000 0.923 97 L N 2.108 123.346 121.223 0.026 0.000 2.476 97 L HA 0.479 4.815 4.340 -0.007 0.000 0.269 97 L C -1.225 175.683 176.870 0.064 0.000 0.965 97 L CA -0.423 54.428 54.840 0.019 0.000 0.845 97 L CB 1.609 43.662 42.059 -0.011 0.000 1.259 97 L HN 0.103 nan 8.230 nan 0.000 0.403 98 D N 5.279 125.711 120.400 0.052 0.000 2.255 98 D HA 0.506 5.142 4.640 -0.007 0.000 0.249 98 D C -0.407 175.905 176.300 0.020 0.000 1.078 98 D CA 0.167 54.235 54.000 0.114 0.000 0.896 98 D CB 1.759 42.663 40.800 0.174 0.000 1.194 98 D HN 0.294 nan 8.370 nan 0.000 0.429 99 I N 2.143 122.740 120.570 0.045 0.000 2.465 99 I HA 0.317 4.483 4.170 -0.007 0.000 0.291 99 I C 0.027 176.084 176.117 -0.099 0.000 1.014 99 I CA -1.002 60.246 61.300 -0.087 0.000 1.093 99 I CB 1.423 39.365 38.000 -0.096 0.000 1.267 99 I HN 0.114 nan 8.210 nan 0.000 0.431 100 V N 5.062 124.789 119.914 -0.310 0.000 2.914 100 V HA 0.662 4.778 4.120 -0.007 0.000 0.314 100 V C -0.683 175.165 176.094 -0.411 0.000 1.084 100 V CA -0.870 61.174 62.300 -0.427 0.000 0.963 100 V CB 2.602 33.780 31.823 -1.076 0.000 1.025 100 V HN 0.637 nan 8.190 nan 0.000 0.432 101 I N 3.797 124.190 120.570 -0.296 0.000 2.359 101 I HA 0.706 4.872 4.170 -0.007 0.000 0.294 101 I C 0.483 176.483 176.117 -0.194 0.000 0.987 101 I CA 0.244 61.425 61.300 -0.198 0.000 1.225 101 I CB 1.579 39.520 38.000 -0.098 0.000 1.366 101 I HN 1.157 nan 8.210 nan 0.000 0.466 102 T N 2.010 116.485 114.554 -0.132 0.000 2.919 102 T HA 0.688 5.034 4.350 -0.007 0.000 0.282 102 T C 0.668 175.385 174.700 0.029 0.000 1.020 102 T CA -0.100 62.004 62.100 0.008 0.000 0.994 102 T CB 1.482 70.413 68.868 0.105 0.000 1.180 102 T HN 1.200 nan 8.240 nan 0.000 0.566 103 G N -0.191 108.665 108.800 0.094 0.000 2.132 103 G HA2 -0.175 3.781 3.960 -0.007 0.000 0.234 103 G HA3 -0.175 3.781 3.960 -0.007 0.000 0.234 103 G C 0.446 175.328 174.900 -0.030 0.000 0.989 103 G CA 0.255 45.386 45.100 0.052 0.000 0.676 103 G HN 0.798 nan 8.290 nan 0.000 0.522 104 L N -1.582 119.535 121.223 -0.176 0.000 2.616 104 L HA 0.398 4.734 4.340 -0.007 0.000 0.229 104 L C 0.723 177.377 176.870 -0.359 0.000 1.110 104 L CA 0.146 54.752 54.840 -0.389 0.000 0.884 104 L CB -0.023 41.615 42.059 -0.701 0.000 1.115 104 L HN 0.284 nan 8.230 nan 0.000 0.481 105 Y N -1.488 118.951 120.300 0.231 0.000 2.677 105 Y HA 0.347 4.893 4.550 -0.006 0.000 0.334 105 Y C 0.078 176.128 175.900 0.249 0.000 1.154 105 Y CA -1.899 56.373 58.100 0.287 0.000 1.070 105 Y CB 0.598 39.334 38.460 0.460 0.000 1.294 105 Y HN -0.199 nan 8.280 nan 0.000 0.475 106 E N 2.383 122.857 120.200 0.457 0.000 2.415 106 E HA 0.057 4.403 4.350 -0.007 0.000 0.263 106 E C -0.507 176.274 176.600 0.303 0.000 0.995 106 E CA -0.386 56.199 56.400 0.309 0.000 0.915 106 E CB 0.525 30.380 29.700 0.258 0.000 0.951 106 E HN 0.552 nan 8.360 nan 0.000 0.449 107 K N 4.909 125.420 120.400 0.186 0.000 2.414 107 K HA 0.223 4.539 4.320 -0.007 0.000 0.272 107 K C -2.293 174.395 176.600 0.147 0.000 0.993 107 K CA -1.147 55.210 56.287 0.116 0.000 0.964 107 K CB 0.406 32.931 32.500 0.042 0.000 0.925 107 K HN 0.202 nan 8.250 nan 0.000 0.487 108 P HA 0.137 nan 4.420 nan 0.000 0.287 108 P C -0.875 176.484 177.300 0.099 0.000 1.296 108 P CA -0.795 62.418 63.100 0.189 0.000 0.811 108 P CB 1.102 32.961 31.700 0.266 0.000 1.211 109 S N -0.172 115.587 115.700 0.099 0.000 2.525 109 S HA 0.490 4.956 4.470 -0.007 0.000 0.290 109 S C -0.329 174.291 174.600 0.034 0.000 1.152 109 S CA -0.348 57.882 58.200 0.050 0.000 1.072 109 S CB 0.257 63.483 63.200 0.043 0.000 1.027 109 S HN 0.342 nan 8.310 nan 0.000 0.500 110 L N 3.572 124.802 121.223 0.012 0.000 2.333 110 L HA 0.757 5.093 4.340 -0.007 0.000 0.280 110 L C -0.384 176.482 176.870 -0.005 0.000 1.004 110 L CA 0.089 54.930 54.840 0.003 0.000 0.820 110 L CB 1.445 43.502 42.059 -0.005 0.000 1.247 110 L HN 0.767 nan 8.230 nan 0.000 0.416 111 S N 3.453 119.144 115.700 -0.016 0.000 2.588 111 S HA 0.971 5.437 4.470 -0.007 0.000 0.275 111 S C -0.939 173.637 174.600 -0.040 0.000 1.130 111 S CA -0.402 57.784 58.200 -0.024 0.000 0.855 111 S CB 1.644 64.831 63.200 -0.021 0.000 1.116 111 S HN 1.042 nan 8.310 nan 0.000 0.472 112 A N 1.156 123.951 122.820 -0.041 0.000 2.287 112 A HA 0.626 4.942 4.320 -0.007 0.000 0.317 112 A C 0.772 178.330 177.584 -0.044 0.000 1.220 112 A CA -0.651 51.353 52.037 -0.055 0.000 0.835 112 A CB 1.376 20.343 19.000 -0.055 0.000 1.180 112 A HN 0.911 nan 8.150 nan 0.000 0.500 113 Q N 3.037 122.808 119.800 -0.048 0.000 1.993 113 Q HA -0.076 4.260 4.340 -0.007 0.000 0.202 113 Q C -0.875 175.105 176.000 -0.034 0.000 0.984 113 Q CA 2.939 58.717 55.803 -0.042 0.000 0.837 113 Q CB -1.116 27.594 28.738 -0.046 0.000 0.902 113 Q HN 0.656 nan 8.270 nan 0.000 0.423 114 P HA 0.131 nan 4.420 nan 0.000 0.208 114 P C -0.056 177.230 177.300 -0.022 0.000 1.200 114 P CA 1.583 64.668 63.100 -0.025 0.000 0.924 114 P CB -0.178 31.508 31.700 -0.024 0.000 0.774 115 G N -3.213 105.573 108.800 -0.023 0.000 2.313 115 G HA2 0.228 4.184 3.960 -0.007 0.000 0.296 115 G HA3 0.228 4.184 3.960 -0.007 0.000 0.296 115 G C -2.701 172.190 174.900 -0.016 0.000 1.356 115 G CA -0.515 44.574 45.100 -0.018 0.000 0.833 115 G HN -0.228 nan 8.290 nan 0.000 0.552 116 P HA 0.092 nan 4.420 nan 0.000 0.220 116 P C 0.745 178.050 177.300 0.009 0.000 1.148 116 P CA 1.229 64.331 63.100 0.003 0.000 0.803 116 P CB 0.198 31.904 31.700 0.010 0.000 0.782 117 T N 0.442 114.999 114.554 0.005 0.000 2.756 117 T HA 0.482 4.827 4.350 -0.007 0.000 0.290 117 T C -0.563 174.139 174.700 0.003 0.000 0.985 117 T CA -0.415 61.689 62.100 0.008 0.000 0.955 117 T CB 1.406 70.279 68.868 0.007 0.000 0.930 117 T HN -0.256 nan 8.240 nan 0.000 0.451 118 V N 4.473 124.390 119.914 0.006 0.000 3.130 118 V HA 0.645 4.761 4.120 -0.007 0.000 0.310 118 V C -1.369 174.728 176.094 0.006 0.000 1.158 118 V CA -1.280 61.021 62.300 0.002 0.000 1.029 118 V CB 2.039 33.861 31.823 -0.003 0.000 1.057 118 V HN 0.804 nan 8.190 nan 0.000 0.436 119 L N 3.836 125.061 121.223 0.004 0.000 2.326 119 L HA 0.669 5.005 4.340 -0.007 0.000 0.278 119 L C 0.785 177.659 176.870 0.007 0.000 1.092 119 L CA -0.274 54.569 54.840 0.005 0.000 0.810 119 L CB 1.315 43.376 42.059 0.003 0.000 1.153 119 L HN 0.828 nan 8.230 nan 0.000 0.439 120 A N 2.184 125.010 122.820 0.009 0.000 2.565 120 A HA 0.392 4.707 4.320 -0.007 0.000 0.237 120 A C 1.291 178.880 177.584 0.008 0.000 1.053 120 A CA 0.756 52.800 52.037 0.011 0.000 0.755 120 A CB -0.230 18.777 19.000 0.011 0.000 0.980 120 A HN 1.160 nan 8.150 nan 0.000 0.506 121 G N 0.959 109.764 108.800 0.009 0.000 2.241 121 G HA2 -0.186 3.770 3.960 -0.007 0.000 0.244 121 G HA3 -0.186 3.770 3.960 -0.007 0.000 0.244 121 G C 0.151 175.054 174.900 0.004 0.000 0.998 121 G CA 0.423 45.527 45.100 0.006 0.000 0.621 121 G HN 0.814 nan 8.290 nan 0.000 0.519 122 E N 1.009 121.210 120.200 0.002 0.000 2.319 122 E HA 0.594 4.939 4.350 -0.007 0.000 0.268 122 E C 0.055 176.653 176.600 -0.004 0.000 1.050 122 E CA -0.217 56.182 56.400 -0.001 0.000 0.878 122 E CB 1.363 31.061 29.700 -0.003 0.000 1.066 122 E HN 0.180 nan 8.360 nan 0.000 0.406 123 S N 0.633 116.329 115.700 -0.007 0.000 2.545 123 S HA 0.314 4.780 4.470 -0.007 0.000 0.275 123 S C -0.312 174.276 174.600 -0.020 0.000 1.299 123 S CA -0.569 57.624 58.200 -0.011 0.000 1.048 123 S CB 0.985 64.178 63.200 -0.011 0.000 0.938 123 S HN 0.324 nan 8.310 nan 0.000 0.496 124 V N 3.992 123.890 119.914 -0.027 0.000 2.709 124 V HA 0.712 4.827 4.120 -0.007 0.000 0.308 124 V C -0.745 175.315 176.094 -0.057 0.000 1.062 124 V CA -0.194 62.080 62.300 -0.044 0.000 0.901 124 V CB 2.297 34.089 31.823 -0.053 0.000 1.003 124 V HN 0.860 nan 8.190 nan 0.000 0.425 125 T N 7.811 122.329 114.554 -0.060 0.000 2.824 125 T HA 0.599 4.944 4.350 -0.007 0.000 0.282 125 T C -0.633 174.025 174.700 -0.069 0.000 0.993 125 T CA -0.351 61.714 62.100 -0.057 0.000 0.967 125 T CB 1.268 70.104 68.868 -0.053 0.000 0.960 125 T HN 0.606 nan 8.240 nan 0.000 0.441 126 L N 2.278 123.468 121.223 -0.055 0.000 2.309 126 L HA 0.643 4.978 4.340 -0.007 0.000 0.282 126 L C 0.189 177.069 176.870 0.016 0.000 1.036 126 L CA -0.723 54.089 54.840 -0.048 0.000 0.806 126 L CB 1.617 43.608 42.059 -0.114 0.000 1.220 126 L HN 0.561 nan 8.230 nan 0.000 0.429 127 S N 1.202 116.890 115.700 -0.021 0.000 2.500 127 S HA 0.421 4.887 4.470 -0.007 0.000 0.301 127 S C -0.995 173.586 174.600 -0.031 0.000 1.092 127 S CA -0.513 57.650 58.200 -0.061 0.000 1.030 127 S CB 1.873 65.015 63.200 -0.097 0.000 1.031 127 S HN 0.682 nan 8.310 nan 0.000 0.483 128 c N 4.184 122.743 118.600 -0.067 0.000 2.340 128 c HA 0.864 5.430 4.570 -0.007 0.000 0.323 128 c C 0.014 174.023 174.090 -0.135 0.000 1.260 128 c CA -0.278 56.035 56.329 -0.027 0.000 1.464 128 c CB -0.550 42.025 42.510 0.108 0.000 2.156 128 c HN 0.976 nan 8.230 nan 0.000 0.476 129 S N 3.782 119.488 115.700 0.011 0.000 2.627 129 S HA 0.906 5.372 4.470 -0.007 0.000 0.283 129 S C -0.827 173.902 174.600 0.215 0.000 1.127 129 S CA -0.536 57.700 58.200 0.060 0.000 0.863 129 S CB 1.840 65.052 63.200 0.018 0.000 1.121 129 S HN 1.322 nan 8.310 nan 0.000 0.479 130 S N -0.500 115.373 115.700 0.288 0.000 2.542 130 S HA 0.430 4.896 4.470 -0.007 0.000 0.276 130 S C 0.016 174.813 174.600 0.328 0.000 1.148 130 S CA -0.790 57.611 58.200 0.334 0.000 0.886 130 S CB 1.425 64.937 63.200 0.520 0.000 1.109 130 S HN 0.743 nan 8.310 nan 0.000 0.458 131 R N 1.265 121.890 120.500 0.208 0.000 2.236 131 R HA 0.143 4.479 4.340 -0.007 0.000 0.208 131 R C 0.097 176.552 176.300 0.258 0.000 1.036 131 R CA 0.461 56.637 56.100 0.128 0.000 1.001 131 R CB -0.027 30.297 30.300 0.040 0.000 0.896 131 R HN 0.528 nan 8.270 nan 0.000 0.464 132 S N 0.998 116.829 115.700 0.218 0.000 2.489 132 S HA 0.193 4.659 4.470 -0.007 0.000 0.291 132 S C 0.045 174.579 174.600 -0.110 0.000 1.151 132 S CA -0.784 57.450 58.200 0.057 0.000 1.082 132 S CB 1.942 65.047 63.200 -0.158 0.000 1.019 132 S HN 0.208 nan 8.310 nan 0.000 0.492 133 S N 2.302 117.882 115.700 -0.200 0.000 2.584 133 S HA 0.585 5.050 4.470 -0.007 0.000 0.273 133 S C -1.136 173.152 174.600 -0.519 0.000 1.311 133 S CA -0.412 57.493 58.200 -0.492 0.000 1.034 133 S CB 0.062 62.845 63.200 -0.694 0.000 0.939 133 S HN 0.573 nan 8.310 nan 0.000 0.513 134 Y N 0.106 120.250 120.300 -0.261 0.000 2.499 134 Y HA 0.371 4.917 4.550 -0.007 0.000 0.347 134 Y C 0.663 176.349 175.900 -0.355 0.000 0.987 134 Y CA -1.260 56.487 58.100 -0.589 0.000 1.044 134 Y CB 1.689 39.523 38.460 -1.043 0.000 1.245 134 Y HN 0.624 nan 8.280 nan 0.000 0.461 135 D N 1.177 121.487 120.400 -0.151 0.000 2.317 135 D HA 0.019 4.654 4.640 -0.007 0.000 0.211 135 D C -0.046 176.180 176.300 -0.123 0.000 0.966 135 D CA 1.202 55.163 54.000 -0.067 0.000 0.876 135 D CB 0.369 41.175 40.800 0.009 0.000 0.927 135 D HN 0.376 nan 8.370 nan 0.000 0.519 136 M N -0.276 119.166 119.600 -0.263 0.000 2.365 136 M HA 0.290 4.766 4.480 -0.007 0.000 0.287 136 M C -2.172 173.796 176.300 -0.553 0.000 1.154 136 M CA -0.573 54.530 55.300 -0.328 0.000 0.941 136 M CB 1.926 34.288 32.600 -0.395 0.000 1.704 136 M HN -0.253 nan 8.290 nan 0.000 0.479 137 Y N 3.185 123.312 120.300 -0.287 0.000 2.446 137 Y HA 0.641 5.186 4.550 -0.007 0.000 0.338 137 Y C -0.227 175.489 175.900 -0.306 0.000 1.055 137 Y CA -0.410 57.581 58.100 -0.182 0.000 1.101 137 Y CB 1.637 40.180 38.460 0.139 0.000 1.221 137 Y HN 0.504 nan 8.280 nan 0.000 0.460 138 H N 3.473 122.533 119.070 -0.015 0.000 2.589 138 H HA 0.373 4.925 4.556 -0.007 0.000 0.351 138 H C -1.537 173.772 175.328 -0.032 0.000 1.074 138 H CA -0.881 55.088 56.048 -0.131 0.000 1.203 138 H CB 2.745 32.095 29.762 -0.686 0.000 1.558 138 H HN 0.450 nan 8.280 nan 0.000 0.522 139 L N 2.547 123.704 121.223 -0.110 0.000 2.305 139 L HA 0.371 4.707 4.340 -0.007 0.000 0.284 139 L C -0.145 176.734 176.870 0.014 0.000 1.013 139 L CA -0.154 54.516 54.840 -0.284 0.000 0.819 139 L CB 1.509 42.910 42.059 -1.098 0.000 1.227 139 L HN 0.527 nan 8.230 nan 0.000 0.417 140 S N 5.706 121.504 115.700 0.163 0.000 2.566 140 S HA 0.739 5.205 4.470 -0.007 0.000 0.298 140 S C -0.898 173.739 174.600 0.063 0.000 1.083 140 S CA -0.812 57.490 58.200 0.171 0.000 0.978 140 S CB 1.272 64.656 63.200 0.306 0.000 1.073 140 S HN 0.786 nan 8.310 nan 0.000 0.491 141 R N 2.622 123.080 120.500 -0.070 0.000 2.502 141 R HA 0.316 4.652 4.340 -0.007 0.000 0.300 141 R C -0.891 175.287 176.300 -0.203 0.000 0.984 141 R CA -0.404 55.479 56.100 -0.362 0.000 0.882 141 R CB 1.097 31.094 30.300 -0.505 0.000 1.180 141 R HN 0.792 nan 8.270 nan 0.000 0.444 142 E N 1.644 121.727 120.200 -0.194 0.000 2.502 142 E HA 0.036 4.382 4.350 -0.007 0.000 0.261 142 E C 0.719 177.261 176.600 -0.097 0.000 0.974 142 E CA 1.656 57.994 56.400 -0.104 0.000 0.936 142 E CB 0.463 30.113 29.700 -0.082 0.000 0.926 142 E HN 0.940 nan 8.360 nan 0.000 0.459 143 G N 2.901 111.666 108.800 -0.059 0.000 2.176 143 G HA2 -0.323 3.633 3.960 -0.007 0.000 0.253 143 G HA3 -0.323 3.633 3.960 -0.007 0.000 0.253 143 G C 0.102 174.985 174.900 -0.029 0.000 0.979 143 G CA 0.384 45.458 45.100 -0.043 0.000 0.641 143 G HN 0.556 nan 8.290 nan 0.000 0.530 144 E N -0.362 119.823 120.200 -0.026 0.000 2.248 144 E HA 0.736 5.081 4.350 -0.007 0.000 0.267 144 E C 1.188 177.814 176.600 0.043 0.000 0.877 144 E CA -0.069 56.340 56.400 0.014 0.000 0.759 144 E CB 1.441 31.147 29.700 0.011 0.000 1.182 144 E HN 0.394 nan 8.360 nan 0.000 0.418 145 A N 4.338 127.211 122.820 0.088 0.000 1.854 145 A HA -0.025 4.291 4.320 -0.007 0.000 0.214 145 A C 0.779 178.410 177.584 0.080 0.000 1.192 145 A CA 0.736 52.816 52.037 0.072 0.000 0.611 145 A CB -0.511 18.538 19.000 0.081 0.000 0.832 145 A HN 0.718 nan 8.150 nan 0.000 0.442 146 H N 0.879 119.969 119.070 0.033 0.000 2.897 146 H HA 0.232 4.784 4.556 -0.007 0.000 0.347 146 H C -0.048 175.321 175.328 0.067 0.000 1.068 146 H CA 0.826 56.906 56.048 0.054 0.000 1.426 146 H CB 0.442 30.237 29.762 0.055 0.000 1.410 146 H HN 0.732 nan 8.280 nan 0.000 0.597 147 E N 2.815 123.115 120.200 0.166 0.000 2.299 147 E HA 0.547 4.892 4.350 -0.007 0.000 0.265 147 E C -0.833 175.866 176.600 0.165 0.000 0.911 147 E CA -1.134 55.360 56.400 0.157 0.000 0.789 147 E CB 2.164 31.979 29.700 0.191 0.000 1.246 147 E HN 0.470 nan 8.360 nan 0.000 0.427 148 R N 0.898 121.475 120.500 0.129 0.000 2.732 148 R HA 0.569 4.905 4.340 -0.007 0.000 0.278 148 R C -0.350 176.121 176.300 0.285 0.000 0.976 148 R CA -0.828 55.396 56.100 0.207 0.000 0.963 148 R CB 1.895 32.334 30.300 0.232 0.000 1.150 148 R HN 0.495 nan 8.270 nan 0.000 0.478 149 R N 1.116 121.830 120.500 0.357 0.000 2.795 149 R HA 0.446 4.781 4.340 -0.007 0.000 0.275 149 R C -1.531 174.958 176.300 0.315 0.000 0.981 149 R CA -0.828 55.437 56.100 0.275 0.000 0.917 149 R CB 2.006 32.322 30.300 0.026 0.000 1.202 149 R HN 0.410 nan 8.270 nan 0.000 0.469 150 F N 0.725 120.703 119.950 0.047 0.000 2.562 150 F HA 0.368 4.890 4.527 -0.007 0.000 0.319 150 F C -0.646 175.120 175.800 -0.057 0.000 1.154 150 F CA -0.362 57.569 58.000 -0.115 0.000 0.931 150 F CB 1.967 40.740 39.000 -0.377 0.000 1.198 150 F HN 0.393 nan 8.300 nan 0.000 0.444 151 S N 3.647 118.994 115.700 -0.588 0.000 2.617 151 S HA 0.672 5.137 4.470 -0.007 0.000 0.283 151 S C 0.905 175.207 174.600 -0.498 0.000 1.189 151 S CA 0.046 58.000 58.200 -0.409 0.000 1.036 151 S CB 1.549 64.561 63.200 -0.312 0.000 1.014 151 S HN 0.924 nan 8.310 nan 0.000 0.522 152 A N 3.089 125.788 122.820 -0.202 0.000 2.167 152 A HA 0.490 4.806 4.320 -0.007 0.000 0.214 152 A C 1.412 178.902 177.584 -0.157 0.000 1.151 152 A CA 0.973 52.937 52.037 -0.121 0.000 0.735 152 A CB -1.529 17.445 19.000 -0.043 0.000 0.802 152 A HN 1.943 nan 8.150 nan 0.000 0.467 153 G N -0.337 108.350 108.800 -0.188 0.000 2.499 153 G HA2 -0.225 3.731 3.960 -0.007 0.000 0.232 153 G HA3 -0.225 3.731 3.960 -0.007 0.000 0.232 153 G C -0.768 174.078 174.900 -0.089 0.000 1.251 153 G CA 0.035 45.045 45.100 -0.149 0.000 0.917 153 G HN 0.325 nan 8.290 nan 0.000 0.580 154 P HA 0.074 nan 4.420 nan 0.000 0.217 154 P C 0.566 177.844 177.300 -0.037 0.000 1.151 154 P CA 0.912 63.985 63.100 -0.046 0.000 0.828 154 P CB -0.080 31.597 31.700 -0.039 0.000 0.788 155 K N 1.127 121.504 120.400 -0.039 0.000 2.550 155 K HA -0.003 4.313 4.320 -0.007 0.000 0.280 155 K C 1.119 177.702 176.600 -0.029 0.000 0.987 155 K CA 0.348 56.617 56.287 -0.029 0.000 1.048 155 K CB 0.316 32.800 32.500 -0.028 0.000 0.879 155 K HN 0.043 nan 8.250 nan 0.000 0.491 156 V N -0.219 119.682 119.914 -0.021 0.000 3.342 156 V HA 0.068 4.184 4.120 -0.007 0.000 0.322 156 V C 0.604 176.685 176.094 -0.021 0.000 1.370 156 V CA -0.028 62.261 62.300 -0.017 0.000 1.170 156 V CB -0.715 31.100 31.823 -0.013 0.000 1.101 156 V HN 0.667 nan 8.190 nan 0.000 0.442 157 N N 0.679 119.360 118.700 -0.032 0.000 2.291 157 N HA 0.393 5.129 4.740 -0.007 0.000 0.244 157 N C 0.700 176.149 175.510 -0.102 0.000 1.216 157 N CA 0.305 53.327 53.050 -0.046 0.000 0.879 157 N CB 0.556 39.027 38.487 -0.026 0.000 1.167 157 N HN 0.772 nan 8.380 nan 0.000 0.515 158 G N -0.382 108.368 108.800 -0.084 0.000 2.804 158 G HA2 -0.105 3.851 3.960 -0.007 0.000 0.230 158 G HA3 -0.105 3.851 3.960 -0.007 0.000 0.230 158 G C -0.787 173.985 174.900 -0.212 0.000 1.386 158 G CA -0.007 45.020 45.100 -0.122 0.000 0.875 158 G HN 0.652 nan 8.290 nan 0.000 0.557 159 T N -1.482 112.963 114.554 -0.181 0.000 2.903 159 T HA 0.662 5.007 4.350 -0.007 0.000 0.299 159 T C 0.506 175.095 174.700 -0.185 0.000 1.093 159 T CA -0.022 61.974 62.100 -0.174 0.000 1.002 159 T CB 1.081 70.023 68.868 0.123 0.000 1.127 159 T HN 0.735 nan 8.240 nan 0.000 0.488 160 F N 1.269 121.314 119.950 0.159 0.000 2.727 160 F HA 0.438 4.961 4.527 -0.007 0.000 0.302 160 F C 1.128 176.931 175.800 0.004 0.000 1.097 160 F CA -0.481 57.600 58.000 0.135 0.000 1.330 160 F CB 0.592 39.627 39.000 0.060 0.000 1.084 160 F HN 0.396 nan 8.300 nan 0.000 0.578 161 Q N 0.525 120.300 119.800 -0.042 0.000 2.391 161 Q HA 0.731 5.066 4.340 -0.007 0.000 0.279 161 Q C -1.877 173.718 176.000 -0.675 0.000 1.028 161 Q CA -0.877 54.722 55.803 -0.339 0.000 0.836 161 Q CB 2.475 31.107 28.738 -0.177 0.000 1.414 161 Q HN 0.033 nan 8.270 nan 0.000 0.397 162 A N 2.925 125.210 122.820 -0.892 0.000 2.402 162 A HA 0.574 4.890 4.320 -0.007 0.000 0.291 162 A C -1.713 175.304 177.584 -0.944 0.000 1.051 162 A CA -0.704 50.563 52.037 -1.283 0.000 0.716 162 A CB 1.361 19.734 19.000 -1.046 0.000 1.223 162 A HN 0.690 nan 8.150 nan 0.000 0.425 163 D N 1.246 121.013 120.400 -1.054 0.000 2.168 163 D HA 0.555 5.191 4.640 -0.007 0.000 0.246 163 D C -1.271 174.615 176.300 -0.690 0.000 1.050 163 D CA 0.387 54.024 54.000 -0.604 0.000 0.857 163 D CB 1.195 41.749 40.800 -0.410 0.000 1.169 163 D HN 0.317 nan 8.370 nan 0.000 0.453 164 F N 2.372 122.209 119.950 -0.190 0.000 2.443 164 F HA 0.279 4.803 4.527 -0.007 0.000 0.369 164 F C -2.107 173.635 175.800 -0.098 0.000 1.090 164 F CA -2.083 55.853 58.000 -0.108 0.000 1.129 164 F CB 1.647 40.599 39.000 -0.081 0.000 1.367 164 F HN -0.083 nan 8.300 nan 0.000 0.465 165 P HA 0.146 nan 4.420 nan 0.000 0.271 165 P C 0.573 177.898 177.300 0.041 0.000 1.226 165 P CA 0.064 63.172 63.100 0.014 0.000 0.765 165 P CB 0.921 32.618 31.700 -0.004 0.000 0.835 166 L N 1.866 123.093 121.223 0.007 0.000 2.554 166 L HA 0.262 4.598 4.340 -0.007 0.000 0.225 166 L C 1.358 178.238 176.870 0.017 0.000 1.104 166 L CA 0.426 55.273 54.840 0.011 0.000 0.866 166 L CB -0.765 41.267 42.059 -0.044 0.000 1.047 166 L HN 0.674 nan 8.230 nan 0.000 0.468 167 G N 0.685 109.490 108.800 0.007 0.000 2.693 167 G HA2 -0.211 3.744 3.960 -0.007 0.000 0.226 167 G HA3 -0.211 3.744 3.960 -0.007 0.000 0.226 167 G C -2.617 172.287 174.900 0.005 0.000 1.354 167 G CA -1.064 44.041 45.100 0.009 0.000 0.873 167 G HN 0.032 nan 8.290 nan 0.000 0.562 168 P HA 0.400 nan 4.420 nan 0.000 0.258 168 P C 0.421 177.728 177.300 0.013 0.000 1.172 168 P CA 1.024 64.129 63.100 0.008 0.000 0.762 168 P CB 0.374 32.080 31.700 0.010 0.000 0.764 169 A N 3.723 126.549 122.820 0.010 0.000 2.520 169 A HA 0.291 4.606 4.320 -0.007 0.000 0.245 169 A C 1.374 178.972 177.584 0.024 0.000 1.072 169 A CA 0.960 53.008 52.037 0.018 0.000 0.761 169 A CB -0.318 18.691 19.000 0.014 0.000 1.004 169 A HN 0.643 nan 8.150 nan 0.000 0.499 170 T N -1.466 113.108 114.554 0.034 0.000 3.221 170 T HA 0.520 4.866 4.350 -0.007 0.000 0.250 170 T C 0.725 175.445 174.700 0.034 0.000 0.988 170 T CA 1.196 63.314 62.100 0.030 0.000 1.163 170 T CB -0.352 68.533 68.868 0.029 0.000 1.098 170 T HN 1.724 nan 8.240 nan 0.000 0.422 171 H N -0.398 118.700 119.070 0.047 0.000 2.768 171 H HA 0.826 5.377 4.556 -0.007 0.000 0.371 171 H C 0.605 175.975 175.328 0.070 0.000 1.151 171 H CA -1.094 54.982 56.048 0.046 0.000 1.165 171 H CB 1.205 30.988 29.762 0.035 0.000 1.722 171 H HN 0.692 nan 8.280 nan 0.000 0.543 172 G N -0.893 107.943 108.800 0.060 0.000 2.653 172 G HA2 0.599 4.555 3.960 -0.007 0.000 0.265 172 G HA3 0.599 4.555 3.960 -0.007 0.000 0.265 172 G C 0.566 175.515 174.900 0.082 0.000 1.237 172 G CA 0.216 45.366 45.100 0.083 0.000 0.946 172 G HN 1.706 nan 8.290 nan 0.000 0.522 173 G N -2.274 106.586 108.800 0.101 0.000 2.387 173 G HA2 0.486 4.442 3.960 -0.007 0.000 0.294 173 G HA3 0.486 4.442 3.960 -0.007 0.000 0.294 173 G C -1.119 173.756 174.900 -0.041 0.000 1.509 173 G CA -0.520 44.552 45.100 -0.048 0.000 0.806 173 G HN 0.663 nan 8.290 nan 0.000 0.546 174 T N 1.199 115.640 114.554 -0.189 0.000 2.758 174 T HA 0.605 4.951 4.350 -0.007 0.000 0.285 174 T C -1.089 173.476 174.700 -0.224 0.000 0.981 174 T CA 0.069 62.120 62.100 -0.082 0.000 0.965 174 T CB 0.528 69.366 68.868 -0.049 0.000 0.927 174 T HN 0.322 nan 8.240 nan 0.000 0.448 175 Y N 1.811 122.110 120.300 -0.002 0.000 2.487 175 Y HA 0.710 5.256 4.550 -0.007 0.000 0.337 175 Y C 0.772 176.660 175.900 -0.020 0.000 1.076 175 Y CA -1.148 56.946 58.100 -0.009 0.000 1.115 175 Y CB 1.584 40.026 38.460 -0.031 0.000 1.235 175 Y HN 0.378 nan 8.280 nan 0.000 0.468 176 R N 0.969 121.552 120.500 0.139 0.000 2.651 176 R HA 0.743 5.079 4.340 -0.007 0.000 0.278 176 R C -1.633 174.663 176.300 -0.007 0.000 1.010 176 R CA -0.679 55.425 56.100 0.007 0.000 0.896 176 R CB 1.786 32.108 30.300 0.037 0.000 1.211 176 R HN 0.908 nan 8.270 nan 0.000 0.456 177 c N 0.144 118.616 118.600 -0.214 0.000 2.889 177 c HA 0.881 5.447 4.570 -0.007 0.000 0.307 177 c C -1.022 172.866 174.090 -0.337 0.000 1.251 177 c CA -1.050 55.237 56.329 -0.070 0.000 1.593 177 c CB 0.699 43.232 42.510 0.039 0.000 2.104 177 c HN 0.738 nan 8.230 nan 0.000 0.476 178 F N 0.251 120.190 119.950 -0.018 0.000 2.613 178 F HA 0.718 5.241 4.527 -0.008 0.000 0.310 178 F C 0.624 176.187 175.800 -0.396 0.000 1.085 178 F CA -0.212 57.705 58.000 -0.139 0.000 0.945 178 F CB 2.361 41.313 39.000 -0.081 0.000 1.298 178 F HN 1.059 nan 8.300 nan 0.000 0.455 179 G N 0.255 108.701 108.800 -0.590 0.000 2.432 179 G HA2 0.661 4.617 3.960 -0.007 0.000 0.331 179 G HA3 0.661 4.617 3.960 -0.007 0.000 0.331 179 G C -1.291 173.001 174.900 -1.013 0.000 1.170 179 G CA -0.652 43.600 45.100 -1.414 0.000 0.943 179 G HN 0.802 nan 8.290 nan 0.000 0.483 180 S N -0.599 114.608 115.700 -0.822 0.000 2.638 180 S HA 0.788 5.253 4.470 -0.007 0.000 0.274 180 S C -1.440 172.839 174.600 -0.536 0.000 1.157 180 S CA -0.869 57.071 58.200 -0.433 0.000 0.826 180 S CB 1.572 64.697 63.200 -0.124 0.000 1.139 180 S HN 0.354 nan 8.310 nan 0.000 0.474 181 F N 0.957 120.954 119.950 0.079 0.000 2.458 181 F HA 0.648 5.171 4.527 -0.007 0.000 0.330 181 F C 1.822 177.652 175.800 0.050 0.000 1.082 181 F CA -1.359 56.657 58.000 0.026 0.000 0.995 181 F CB 1.562 40.552 39.000 -0.017 0.000 1.170 181 F HN 0.798 nan 8.300 nan 0.000 0.478 182 R N 0.983 121.604 120.500 0.201 0.000 2.117 182 R HA -0.204 4.132 4.340 -0.007 0.000 0.243 182 R C 1.188 177.566 176.300 0.131 0.000 1.143 182 R CA 2.402 58.572 56.100 0.116 0.000 0.968 182 R CB -0.312 30.032 30.300 0.073 0.000 0.863 182 R HN 0.833 nan 8.270 nan 0.000 0.444 183 D N -0.997 119.495 120.400 0.154 0.000 2.371 183 D HA -0.071 4.564 4.640 -0.007 0.000 0.221 183 D C -0.018 176.387 176.300 0.176 0.000 0.986 183 D CA 0.668 54.748 54.000 0.134 0.000 0.899 183 D CB 0.316 41.174 40.800 0.097 0.000 0.902 183 D HN 0.187 nan 8.370 nan 0.000 0.530 184 S N -1.688 114.155 115.700 0.238 0.000 2.680 184 S HA 0.233 4.699 4.470 -0.007 0.000 0.153 184 S C -2.047 172.745 174.600 0.320 0.000 1.224 184 S CA -0.915 57.455 58.200 0.285 0.000 1.197 184 S CB 0.968 64.360 63.200 0.321 0.000 1.634 184 S HN -0.076 nan 8.310 nan 0.000 0.422 185 P HA -0.162 nan 4.420 nan 0.000 0.220 185 P C 0.392 177.793 177.300 0.168 0.000 1.144 185 P CA 1.225 64.420 63.100 0.158 0.000 0.800 185 P CB -0.310 31.391 31.700 0.002 0.000 0.772 186 Y N -0.197 120.245 120.300 0.236 0.000 2.457 186 Y HA 0.214 4.760 4.550 -0.007 0.000 0.263 186 Y C 0.881 176.777 175.900 -0.007 0.000 1.164 186 Y CA -0.111 58.024 58.100 0.059 0.000 1.274 186 Y CB 0.098 38.556 38.460 -0.003 0.000 1.097 186 Y HN -0.007 nan 8.280 nan 0.000 0.523 187 E N 0.067 120.484 120.200 0.361 0.000 2.129 187 E HA 0.177 4.522 4.350 -0.007 0.000 0.268 187 E C -1.222 175.741 176.600 0.605 0.000 0.900 187 E CA -0.595 55.990 56.400 0.309 0.000 0.755 187 E CB 0.904 30.774 29.700 0.282 0.000 1.117 187 E HN 0.088 nan 8.360 nan 0.000 0.410 188 W N 1.163 122.458 121.300 -0.009 0.000 2.736 188 W HA 0.329 4.985 4.660 -0.006 0.000 0.355 188 W C 0.654 177.195 176.519 0.038 0.000 1.102 188 W CA -1.396 55.962 57.345 0.022 0.000 1.164 188 W CB 0.666 30.026 29.460 -0.168 0.000 1.422 188 W HN 0.408 nan 8.180 nan 0.000 0.572 189 S N 1.084 117.034 115.700 0.417 0.000 2.626 189 S HA 0.223 4.689 4.470 -0.007 0.000 0.257 189 S C 0.308 175.097 174.600 0.314 0.000 1.288 189 S CA -0.557 57.844 58.200 0.335 0.000 0.980 189 S CB 0.335 63.642 63.200 0.177 0.000 0.975 189 S HN 0.422 nan 8.310 nan 0.000 0.577 190 N N 0.960 119.785 118.700 0.208 0.000 2.416 190 N HA 0.042 4.778 4.740 -0.007 0.000 0.246 190 N C 0.053 175.607 175.510 0.072 0.000 1.260 190 N CA 0.212 53.358 53.050 0.159 0.000 0.897 190 N CB 0.857 39.407 38.487 0.105 0.000 1.110 190 N HN 0.713 nan 8.380 nan 0.000 0.439 191 S N 0.326 116.008 115.700 -0.029 0.000 2.572 191 S HA 0.108 4.574 4.470 -0.007 0.000 0.279 191 S C 0.508 174.915 174.600 -0.322 0.000 1.341 191 S CA -0.784 57.098 58.200 -0.529 0.000 1.043 191 S CB 0.257 63.256 63.200 -0.335 0.000 0.887 191 S HN 0.545 nan 8.310 nan 0.000 0.516 192 S N 3.595 119.057 115.700 -0.397 0.000 2.608 192 S HA 0.234 4.699 4.470 -0.007 0.000 0.261 192 S C -0.502 174.023 174.600 -0.125 0.000 1.314 192 S CA -0.772 57.326 58.200 -0.171 0.000 0.992 192 S CB 0.075 63.194 63.200 -0.134 0.000 0.935 192 S HN 0.753 nan 8.310 nan 0.000 0.564 193 D N 3.059 123.425 120.400 -0.055 0.000 2.455 193 D HA 0.231 4.867 4.640 -0.007 0.000 0.241 193 D C -1.915 174.368 176.300 -0.028 0.000 1.138 193 D CA -0.865 53.117 54.000 -0.030 0.000 0.877 193 D CB 0.089 40.885 40.800 -0.008 0.000 1.187 193 D HN 0.421 nan 8.370 nan 0.000 0.451 194 P HA 0.076 nan 4.420 nan 0.000 0.268 194 P C -0.546 176.772 177.300 0.030 0.000 1.205 194 P CA -0.298 62.807 63.100 0.008 0.000 0.771 194 P CB 0.795 32.502 31.700 0.011 0.000 0.858 195 L N 4.026 125.290 121.223 0.068 0.000 2.316 195 L HA 0.362 4.698 4.340 -0.007 0.000 0.280 195 L C -0.552 176.395 176.870 0.128 0.000 1.006 195 L CA -1.261 53.626 54.840 0.078 0.000 0.836 195 L CB 1.112 43.209 42.059 0.064 0.000 1.221 195 L HN 0.204 nan 8.230 nan 0.000 0.418 196 L N 6.193 127.467 121.223 0.085 0.000 2.313 196 L HA 0.429 4.765 4.340 -0.007 0.000 0.282 196 L C -0.800 176.128 176.870 0.096 0.000 1.092 196 L CA 0.244 55.138 54.840 0.091 0.000 0.831 196 L CB 1.409 43.498 42.059 0.050 0.000 1.159 196 L HN 0.359 nan 8.230 nan 0.000 0.442 197 V N 4.798 124.798 119.914 0.143 0.000 2.435 197 V HA 0.550 4.666 4.120 -0.007 0.000 0.290 197 V C 0.006 176.152 176.094 0.087 0.000 1.030 197 V CA -0.340 62.025 62.300 0.108 0.000 0.881 197 V CB 1.706 33.615 31.823 0.142 0.000 0.983 197 V HN 0.900 nan 8.190 nan 0.000 0.445 198 S N 3.397 119.129 115.700 0.052 0.000 2.502 198 S HA 0.717 5.182 4.470 -0.007 0.000 0.304 198 S C -0.626 173.993 174.600 0.031 0.000 1.097 198 S CA -0.524 57.700 58.200 0.040 0.000 1.045 198 S CB 1.883 65.100 63.200 0.028 0.000 1.019 198 S HN 0.449 nan 8.310 nan 0.000 0.481 199 V N 3.324 123.256 119.914 0.031 0.000 2.495 199 V HA 0.764 4.880 4.120 -0.007 0.000 0.298 199 V C 0.284 176.389 176.094 0.018 0.000 1.031 199 V CA -0.617 61.698 62.300 0.024 0.000 0.871 199 V CB 1.545 33.385 31.823 0.029 0.000 0.988 199 V HN 1.043 nan 8.190 nan 0.000 0.432 200 T N 0.000 114.562 114.554 0.014 0.000 3.816 200 T HA 0.000 4.346 4.350 -0.007 0.000 0.228 200 T CA 0.000 62.106 62.100 0.011 0.000 1.349 200 T CB 0.000 68.873 68.868 0.009 0.000 0.612 200 T HN 0.000 nan 8.240 nan 0.000 0.658