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 3h8n_1_A DATA FIRST_RESID 6 DATA SEQUENCE RKPSFLALPG HLVKSEETVI LQcWSDVMFE HFLLHREGKF NNTLHLIGEH DATA SEQUENCE HDGVSKANFS IGPMMPVLAG TYRcYGSVPH SPYQLSAPSD PLDMVIIGLY DATA SEQUENCE EKPSLSAQPG PTVQAGENVT LScSSRSSYD MYHLSREGEA HERRLPAVRS DATA SEQUENCE INGTFQADFP LGPATHGGTY RcFGSFRDAP YEWSNSSDPL LVSVT 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 6 R HA 0.000 nan 4.340 nan 0.000 0.208 6 R C 0.000 176.351 176.300 0.086 0.000 0.893 6 R CA 0.000 56.136 56.100 0.059 0.000 0.921 6 R CB 0.000 30.339 30.300 0.064 0.000 0.687 7 K N 2.087 122.492 120.400 0.007 0.000 2.322 7 K HA 0.419 4.742 4.320 0.006 0.000 0.283 7 K C -2.245 174.328 176.600 -0.044 0.000 1.042 7 K CA -1.714 54.540 56.287 -0.054 0.000 0.958 7 K CB 0.763 33.200 32.500 -0.105 0.000 0.984 7 K HN -0.158 nan 8.250 nan 0.000 0.473 8 P HA -0.055 nan 4.420 nan 0.000 0.269 8 P C -0.681 176.489 177.300 -0.216 0.000 1.211 8 P CA -0.053 63.029 63.100 -0.030 0.000 0.781 8 P CB 0.497 32.213 31.700 0.027 0.000 0.877 9 S N 0.786 116.199 115.700 -0.478 0.000 2.601 9 S HA 0.529 5.002 4.470 0.006 0.000 0.271 9 S C -0.493 173.999 174.600 -0.180 0.000 1.305 9 S CA 0.019 57.892 58.200 -0.546 0.000 1.022 9 S CB 0.014 62.441 63.200 -1.288 0.000 0.940 9 S HN 0.333 nan 8.310 nan 0.000 0.525 10 F N 1.865 121.690 119.950 -0.208 0.000 2.573 10 F HA 0.704 5.236 4.527 0.008 0.000 0.316 10 F C -1.546 174.231 175.800 -0.038 0.000 1.148 10 F CA -1.440 56.502 58.000 -0.096 0.000 0.940 10 F CB 1.333 40.273 39.000 -0.101 0.000 1.214 10 F HN 0.406 nan 8.300 nan 0.000 0.448 11 L N 4.728 125.782 121.223 -0.282 0.000 2.482 11 L HA 0.877 5.220 4.340 0.006 0.000 0.263 11 L C -1.439 175.228 176.870 -0.338 0.000 0.957 11 L CA -0.512 54.192 54.840 -0.227 0.000 0.836 11 L CB 1.878 43.957 42.059 0.034 0.000 1.324 11 L HN 0.716 nan 8.230 nan 0.000 0.406 12 A N 5.146 127.777 122.820 -0.314 0.000 2.312 12 A HA 0.884 5.208 4.320 0.006 0.000 0.326 12 A C -1.368 176.128 177.584 -0.147 0.000 1.172 12 A CA -0.401 51.483 52.037 -0.255 0.000 0.821 12 A CB 0.725 19.570 19.000 -0.258 0.000 1.166 12 A HN 0.657 nan 8.150 nan 0.000 0.493 13 L N 3.261 124.412 121.223 -0.120 0.000 2.441 13 L HA 0.371 4.715 4.340 0.006 0.000 0.270 13 L C -2.020 174.802 176.870 -0.080 0.000 0.973 13 L CA -1.557 53.232 54.840 -0.085 0.000 0.842 13 L CB 2.477 44.495 42.059 -0.068 0.000 1.239 13 L HN 0.491 nan 8.230 nan 0.000 0.406 14 P HA 0.003 nan 4.420 nan 0.000 0.214 14 P C 0.524 177.782 177.300 -0.070 0.000 1.162 14 P CA 0.651 63.712 63.100 -0.064 0.000 0.879 14 P CB 0.374 32.041 31.700 -0.055 0.000 0.786 15 G N -2.331 106.421 108.800 -0.081 0.000 2.749 15 G HA2 0.267 4.231 3.960 0.006 0.000 0.300 15 G HA3 0.267 4.231 3.960 0.006 0.000 0.300 15 G C -0.304 174.549 174.900 -0.080 0.000 1.352 15 G CA -0.125 44.939 45.100 -0.061 0.000 0.789 15 G HN 0.201 nan 8.290 nan 0.000 0.509 16 H N -0.886 118.051 119.070 -0.223 0.000 2.548 16 H HA 0.265 4.831 4.556 0.017 0.000 0.265 16 H C 0.039 175.195 175.328 -0.286 0.000 0.969 16 H CA 0.019 55.908 56.048 -0.265 0.000 1.155 16 H CB -0.040 29.561 29.762 -0.268 0.000 1.394 16 H HN 0.106 nan 8.280 nan 0.000 0.570 17 L N 2.777 123.646 121.223 -0.589 0.000 2.277 17 L HA 0.356 4.700 4.340 0.006 0.000 0.284 17 L C -0.423 176.255 176.870 -0.321 0.000 1.028 17 L CA -1.090 53.391 54.840 -0.598 0.000 0.835 17 L CB 1.862 43.562 42.059 -0.599 0.000 1.215 17 L HN 0.016 nan 8.230 nan 0.000 0.425 18 V N 0.258 119.999 119.914 -0.288 0.000 2.588 18 V HA 0.503 4.627 4.120 0.006 0.000 0.304 18 V C -0.033 175.980 176.094 -0.134 0.000 1.042 18 V CA -1.069 61.126 62.300 -0.176 0.000 0.877 18 V CB 1.577 33.303 31.823 -0.162 0.000 0.996 18 V HN 0.580 nan 8.190 nan 0.000 0.425 19 K N 2.197 122.550 120.400 -0.078 0.000 2.397 19 K HA 0.203 4.527 4.320 0.006 0.000 0.265 19 K C 0.676 177.245 176.600 -0.052 0.000 0.982 19 K CA 0.143 56.403 56.287 -0.045 0.000 0.931 19 K CB 0.797 33.286 32.500 -0.017 0.000 0.943 19 K HN 0.888 nan 8.250 nan 0.000 0.501 20 S N 1.101 116.777 115.700 -0.041 0.000 2.568 20 S HA -0.048 4.425 4.470 0.006 0.000 0.282 20 S C 0.334 174.918 174.600 -0.027 0.000 1.338 20 S CA 0.463 58.641 58.200 -0.037 0.000 1.045 20 S CB 0.071 63.250 63.200 -0.035 0.000 0.873 20 S HN 0.673 nan 8.310 nan 0.000 0.516 21 E N -0.387 119.799 120.200 -0.024 0.000 3.547 21 E HA -0.215 4.138 4.350 0.006 0.000 0.300 21 E C -0.181 176.407 176.600 -0.020 0.000 0.857 21 E CA 1.272 57.662 56.400 -0.017 0.000 1.039 21 E CB -0.864 28.830 29.700 -0.011 0.000 1.524 21 E HN 0.755 nan 8.360 nan 0.000 0.457 22 E N 0.294 120.476 120.200 -0.029 0.000 2.292 22 E HA 0.388 4.742 4.350 0.006 0.000 0.258 22 E C 0.289 176.866 176.600 -0.038 0.000 1.115 22 E CA 0.184 56.564 56.400 -0.033 0.000 0.929 22 E CB 1.168 30.844 29.700 -0.040 0.000 1.161 22 E HN 0.155 nan 8.360 nan 0.000 0.453 23 T N -2.174 112.357 114.554 -0.039 0.000 2.912 23 T HA 0.629 4.983 4.350 0.006 0.000 0.288 23 T C -0.685 173.981 174.700 -0.057 0.000 1.030 23 T CA -0.795 61.280 62.100 -0.042 0.000 1.020 23 T CB 1.561 70.412 68.868 -0.028 0.000 1.056 23 T HN 0.234 nan 8.240 nan 0.000 0.480 24 V N 1.955 121.828 119.914 -0.068 0.000 3.040 24 V HA 0.653 4.776 4.120 0.006 0.000 0.312 24 V C -1.472 174.579 176.094 -0.071 0.000 1.115 24 V CA -1.422 60.827 62.300 -0.086 0.000 0.998 24 V CB 1.921 33.666 31.823 -0.130 0.000 1.042 24 V HN 0.945 nan 8.190 nan 0.000 0.433 25 I N 5.037 125.564 120.570 -0.072 0.000 2.354 25 I HA 0.424 4.598 4.170 0.006 0.000 0.292 25 I C -0.427 175.653 176.117 -0.061 0.000 0.989 25 I CA -0.355 60.917 61.300 -0.046 0.000 1.188 25 I CB 1.541 39.515 38.000 -0.043 0.000 1.342 25 I HN 0.448 nan 8.210 nan 0.000 0.457 26 L N 6.272 127.500 121.223 0.008 0.000 2.280 26 L HA 0.414 4.757 4.340 0.006 0.000 0.287 26 L C 0.005 176.998 176.870 0.205 0.000 1.023 26 L CA -0.381 54.476 54.840 0.028 0.000 0.819 26 L CB 1.424 43.515 42.059 0.054 0.000 1.212 26 L HN 0.577 nan 8.230 nan 0.000 0.420 27 Q N 3.338 123.216 119.800 0.130 0.000 2.322 27 Q HA 0.459 4.803 4.340 0.006 0.000 0.265 27 Q C -1.535 174.657 176.000 0.320 0.000 0.985 27 Q CA -0.622 55.288 55.803 0.178 0.000 0.849 27 Q CB 1.899 30.700 28.738 0.105 0.000 1.274 27 Q HN 0.703 nan 8.270 nan 0.000 0.449 28 c N 5.699 124.404 118.600 0.175 0.000 2.379 28 c HA 0.798 5.372 4.570 0.006 0.000 0.323 28 c C -0.798 173.212 174.090 -0.133 0.000 1.262 28 c CA -0.830 55.514 56.329 0.025 0.000 1.581 28 c CB -0.273 42.154 42.510 -0.137 0.000 2.221 28 c HN 0.917 nan 8.230 nan 0.000 0.497 29 W N 1.182 122.450 121.300 -0.053 0.000 3.248 29 W HA 0.745 5.408 4.660 0.004 0.000 0.311 29 W C -1.364 175.277 176.519 0.204 0.000 1.258 29 W CA -0.566 56.807 57.345 0.048 0.000 1.191 29 W CB 1.116 30.578 29.460 0.003 0.000 1.389 29 W HN 0.633 nan 8.180 nan 0.000 0.561 30 S N 0.534 116.521 115.700 0.478 0.000 2.588 30 S HA 0.204 4.677 4.470 0.006 0.000 0.269 30 S C 0.272 175.052 174.600 0.300 0.000 1.157 30 S CA -0.208 58.107 58.200 0.191 0.000 0.824 30 S CB 1.679 65.004 63.200 0.209 0.000 1.126 30 S HN 0.474 nan 8.310 nan 0.000 0.464 31 D N 1.081 121.582 120.400 0.167 0.000 2.137 31 D HA -0.112 4.532 4.640 0.006 0.000 0.189 31 D C 1.074 177.364 176.300 -0.018 0.000 0.998 31 D CA 2.155 56.217 54.000 0.104 0.000 0.839 31 D CB -0.973 39.854 40.800 0.045 0.000 0.962 31 D HN 0.634 nan 8.370 nan 0.000 0.446 32 V N 0.342 120.175 119.914 -0.134 0.000 2.752 32 V HA -0.049 4.075 4.120 0.006 0.000 0.306 32 V C 0.498 176.312 176.094 -0.466 0.000 1.099 32 V CA -0.083 61.984 62.300 -0.389 0.000 1.240 32 V CB 0.028 31.436 31.823 -0.691 0.000 0.887 32 V HN 0.011 nan 8.190 nan 0.000 0.499 33 M N 4.380 123.673 119.600 -0.511 0.000 2.157 33 M HA 0.457 4.941 4.480 0.006 0.000 0.354 33 M C -0.125 175.912 176.300 -0.439 0.000 1.170 33 M CA -0.096 54.889 55.300 -0.525 0.000 1.060 33 M CB 0.809 32.879 32.600 -0.884 0.000 1.615 33 M HN 0.754 nan 8.290 nan 0.000 0.460 34 F N 0.765 120.710 119.950 -0.008 0.000 2.514 34 F HA 0.100 4.631 4.527 0.007 0.000 0.281 34 F C 1.691 177.467 175.800 -0.039 0.000 1.060 34 F CA 0.783 58.701 58.000 -0.137 0.000 1.397 34 F CB 0.218 38.885 39.000 -0.555 0.000 1.129 34 F HN 0.764 nan 8.300 nan 0.000 0.620 35 E N -0.546 119.790 120.200 0.226 0.000 3.975 35 E HA -0.312 4.042 4.350 0.006 0.000 0.342 35 E C -0.814 175.696 176.600 -0.151 0.000 0.677 35 E CA 1.038 57.501 56.400 0.104 0.000 1.238 35 E CB -1.322 28.520 29.700 0.236 0.000 1.665 35 E HN 0.581 nan 8.360 nan 0.000 0.429 36 H N -1.641 117.355 119.070 -0.122 0.000 3.179 36 H HA 0.439 4.999 4.556 0.006 0.000 0.331 36 H C -1.412 173.650 175.328 -0.443 0.000 1.013 36 H CA -0.329 55.644 56.048 -0.126 0.000 1.430 36 H CB 0.682 30.436 29.762 -0.013 0.000 1.895 36 H HN -0.017 nan 8.280 nan 0.000 0.468 37 F N 3.112 123.126 119.950 0.106 0.000 2.469 37 F HA 0.464 4.995 4.527 0.008 0.000 0.332 37 F C -0.405 175.501 175.800 0.177 0.000 1.103 37 F CA -0.766 57.296 58.000 0.104 0.000 0.979 37 F CB 1.476 40.603 39.000 0.212 0.000 1.137 37 F HN 0.201 nan 8.300 nan 0.000 0.463 38 L N 4.656 125.996 121.223 0.195 0.000 2.319 38 L HA 0.434 4.777 4.340 0.006 0.000 0.281 38 L C -1.021 175.852 176.870 0.005 0.000 1.005 38 L CA -0.930 53.961 54.840 0.084 0.000 0.828 38 L CB 1.691 43.702 42.059 -0.081 0.000 1.227 38 L HN 0.441 nan 8.230 nan 0.000 0.415 39 L N 4.065 125.131 121.223 -0.262 0.000 2.260 39 L HA 0.342 4.685 4.340 0.006 0.000 0.289 39 L C -0.510 176.261 176.870 -0.165 0.000 1.057 39 L CA 0.055 54.630 54.840 -0.441 0.000 0.811 39 L CB 0.441 41.802 42.059 -1.163 0.000 1.184 39 L HN 0.424 nan 8.230 nan 0.000 0.429 40 H N 4.512 123.485 119.070 -0.161 0.000 2.511 40 H HA 0.464 5.025 4.556 0.008 0.000 0.328 40 H C -0.699 174.430 175.328 -0.333 0.000 1.044 40 H CA -0.529 55.401 56.048 -0.197 0.000 1.212 40 H CB 0.752 30.447 29.762 -0.111 0.000 1.428 40 H HN 0.670 nan 8.280 nan 0.000 0.483 41 R N 4.364 124.256 120.500 -1.013 0.000 2.265 41 R HA 0.233 4.576 4.340 0.006 0.000 0.319 41 R C -0.695 175.006 176.300 -0.998 0.000 1.006 41 R CA -0.557 54.820 56.100 -1.206 0.000 0.880 41 R CB 0.647 30.055 30.300 -1.487 0.000 1.077 41 R HN 0.757 nan 8.270 nan 0.000 0.454 42 E N 2.193 122.030 120.200 -0.605 0.000 2.314 42 E HA 0.569 4.923 4.350 0.006 0.000 0.262 42 E C 0.255 176.707 176.600 -0.247 0.000 1.093 42 E CA -0.249 55.953 56.400 -0.330 0.000 0.908 42 E CB 1.263 30.918 29.700 -0.075 0.000 1.091 42 E HN 0.887 nan 8.360 nan 0.000 0.425 43 G N 0.731 109.459 108.800 -0.120 0.000 2.378 43 G HA2 -0.171 3.793 3.960 0.006 0.000 0.198 43 G HA3 -0.171 3.793 3.960 0.006 0.000 0.198 43 G C -0.985 173.895 174.900 -0.032 0.000 1.223 43 G CA -0.905 44.163 45.100 -0.052 0.000 1.088 43 G HN 0.393 nan 8.290 nan 0.000 0.530 44 K N -0.566 119.842 120.400 0.012 0.000 2.319 44 K HA 0.386 4.710 4.320 0.006 0.000 0.265 44 K C 0.572 177.227 176.600 0.090 0.000 1.000 44 K CA 0.149 56.470 56.287 0.057 0.000 0.943 44 K CB 0.327 32.874 32.500 0.077 0.000 0.950 44 K HN 1.126 nan 8.250 nan 0.000 0.485 45 F N 2.863 122.781 119.950 -0.054 0.000 2.729 45 F HA -0.266 4.262 4.527 0.002 0.000 0.208 45 F C 0.084 175.806 175.800 -0.129 0.000 1.040 45 F CA 0.204 58.161 58.000 -0.071 0.000 0.844 45 F CB -1.523 37.443 39.000 -0.057 0.000 0.704 45 F HN 0.682 nan 8.300 nan 0.000 0.849 46 N N 1.773 120.320 118.700 -0.254 0.000 2.326 46 N HA 0.346 5.090 4.740 0.006 0.000 0.239 46 N C -0.201 174.948 175.510 -0.601 0.000 1.301 46 N CA 0.004 52.781 53.050 -0.455 0.000 0.909 46 N CB 0.623 38.913 38.487 -0.329 0.000 1.156 46 N HN 0.519 nan 8.380 nan 0.000 0.462 47 N N -2.693 115.629 118.700 -0.629 0.000 2.636 47 N HA 0.387 5.131 4.740 0.006 0.000 0.261 47 N C -2.141 173.169 175.510 -0.333 0.000 1.195 47 N CA -0.423 52.341 53.050 -0.477 0.000 0.902 47 N CB 1.596 39.719 38.487 -0.606 0.000 1.627 47 N HN 0.605 nan 8.380 nan 0.000 0.491 48 T N 2.040 116.522 114.554 -0.120 0.000 2.812 48 T HA 0.601 4.955 4.350 0.006 0.000 0.282 48 T C -0.516 174.180 174.700 -0.007 0.000 0.990 48 T CA -0.437 61.654 62.100 -0.015 0.000 0.960 48 T CB 0.618 69.528 68.868 0.070 0.000 0.948 48 T HN 0.272 nan 8.240 nan 0.000 0.438 49 L N 2.763 123.977 121.223 -0.014 0.000 2.334 49 L HA 0.634 4.978 4.340 0.006 0.000 0.273 49 L C -0.355 176.658 176.870 0.239 0.000 1.013 49 L CA -1.098 53.798 54.840 0.094 0.000 0.816 49 L CB 1.632 43.731 42.059 0.067 0.000 1.278 49 L HN 0.704 nan 8.230 nan 0.000 0.431 50 H N 2.505 121.722 119.070 0.244 0.000 2.524 50 H HA 0.781 5.341 4.556 0.006 0.000 0.353 50 H C -1.767 173.738 175.328 0.295 0.000 1.136 50 H CA -0.571 55.636 56.048 0.264 0.000 1.193 50 H CB 1.653 31.521 29.762 0.176 0.000 1.558 50 H HN 0.342 nan 8.280 nan 0.000 0.515 51 L N 5.139 126.111 121.223 -0.419 0.000 2.482 51 L HA 0.335 4.679 4.340 0.006 0.000 0.263 51 L C -0.671 175.924 176.870 -0.458 0.000 0.957 51 L CA -0.366 54.148 54.840 -0.545 0.000 0.836 51 L CB 1.938 43.601 42.059 -0.659 0.000 1.324 51 L HN 0.831 nan 8.230 nan 0.000 0.406 52 I N 3.244 123.553 120.570 -0.436 0.000 3.585 52 I HA 0.214 4.387 4.170 0.006 0.000 0.325 52 I C 1.280 177.278 176.117 -0.198 0.000 1.370 52 I CA -0.303 60.790 61.300 -0.344 0.000 1.298 52 I CB -0.330 37.503 38.000 -0.278 0.000 1.387 52 I HN 0.745 nan 8.210 nan 0.000 0.466 53 G N 1.968 110.751 108.800 -0.027 0.000 2.187 53 G HA2 -0.045 3.919 3.960 0.006 0.000 0.239 53 G HA3 -0.045 3.919 3.960 0.006 0.000 0.239 53 G C -0.184 174.703 174.900 -0.021 0.000 1.200 53 G CA 0.011 45.142 45.100 0.052 0.000 0.888 53 G HN 0.462 nan 8.290 nan 0.000 0.482 54 E N 0.816 120.900 120.200 -0.193 0.000 2.166 54 E HA 0.386 4.740 4.350 0.006 0.000 0.275 54 E C 0.061 176.342 176.600 -0.532 0.000 0.941 54 E CA -0.755 55.360 56.400 -0.475 0.000 0.784 54 E CB 0.571 29.974 29.700 -0.494 0.000 1.115 54 E HN 0.727 nan 8.360 nan 0.000 0.399 55 H N 1.546 120.504 119.070 -0.186 0.000 2.652 55 H HA 0.423 4.983 4.556 0.006 0.000 0.349 55 H C -0.551 174.570 175.328 -0.346 0.000 1.099 55 H CA -0.251 55.705 56.048 -0.154 0.000 1.417 55 H CB 0.442 30.215 29.762 0.018 0.000 1.457 55 H HN 0.476 nan 8.280 nan 0.000 0.568 56 H N 0.625 119.774 119.070 0.131 0.000 2.679 56 H HA 0.201 4.761 4.556 0.006 0.000 0.360 56 H C -0.616 174.756 175.328 0.073 0.000 1.105 56 H CA -1.279 54.819 56.048 0.082 0.000 1.196 56 H CB 1.304 31.078 29.762 0.020 0.000 1.636 56 H HN 0.687 nan 8.280 nan 0.000 0.531 57 D N 1.082 121.602 120.400 0.200 0.000 2.423 57 D HA 0.176 4.819 4.640 0.006 0.000 0.238 57 D C 1.429 177.778 176.300 0.082 0.000 1.142 57 D CA 1.733 55.812 54.000 0.133 0.000 0.884 57 D CB 1.191 42.055 40.800 0.107 0.000 1.199 57 D HN 0.947 nan 8.370 nan 0.000 0.438 58 G N 0.041 108.882 108.800 0.069 0.000 2.349 58 G HA2 -0.199 3.765 3.960 0.006 0.000 0.213 58 G HA3 -0.199 3.765 3.960 0.006 0.000 0.213 58 G C -0.048 174.906 174.900 0.090 0.000 1.044 58 G CA 0.200 45.336 45.100 0.059 0.000 0.633 58 G HN 0.575 nan 8.290 nan 0.000 0.506 59 V N 0.195 120.177 119.914 0.113 0.000 2.971 59 V HA 0.826 4.950 4.120 0.006 0.000 0.309 59 V C -0.277 175.960 176.094 0.238 0.000 1.130 59 V CA -0.111 62.300 62.300 0.184 0.000 0.964 59 V CB 1.847 33.726 31.823 0.094 0.000 1.029 59 V HN 0.740 nan 8.190 nan 0.000 0.427 60 S N 2.335 118.246 115.700 0.352 0.000 2.513 60 S HA 0.800 5.273 4.470 0.006 0.000 0.299 60 S C -0.973 173.906 174.600 0.465 0.000 1.087 60 S CA -0.591 57.887 58.200 0.463 0.000 1.012 60 S CB 1.401 64.930 63.200 0.549 0.000 1.044 60 S HN 0.774 nan 8.310 nan 0.000 0.485 61 K N 1.592 122.163 120.400 0.285 0.000 2.523 61 K HA 0.711 5.035 4.320 0.006 0.000 0.257 61 K C -1.813 174.662 176.600 -0.208 0.000 0.932 61 K CA -0.660 55.629 56.287 0.004 0.000 0.812 61 K CB 1.921 34.413 32.500 -0.013 0.000 1.326 61 K HN 0.702 nan 8.250 nan 0.000 0.433 62 A N 2.713 125.205 122.820 -0.547 0.000 2.393 62 A HA 0.569 4.892 4.320 0.006 0.000 0.306 62 A C -1.475 175.870 177.584 -0.398 0.000 1.050 62 A CA -0.887 50.857 52.037 -0.488 0.000 0.724 62 A CB 1.130 19.781 19.000 -0.581 0.000 1.248 62 A HN 0.673 nan 8.150 nan 0.000 0.424 63 N N 1.593 120.070 118.700 -0.373 0.000 2.511 63 N HA 0.446 5.190 4.740 0.006 0.000 0.249 63 N C -1.565 173.771 175.510 -0.290 0.000 0.971 63 N CA 0.131 53.047 53.050 -0.222 0.000 0.938 63 N CB 0.775 39.176 38.487 -0.142 0.000 1.131 63 N HN 0.496 nan 8.380 nan 0.000 0.505 64 F N 0.455 120.385 119.950 -0.033 0.000 2.404 64 F HA 0.213 4.742 4.527 0.004 0.000 0.345 64 F C 1.421 177.203 175.800 -0.030 0.000 1.110 64 F CA -0.444 57.547 58.000 -0.015 0.000 1.130 64 F CB 1.162 40.179 39.000 0.029 0.000 1.129 64 F HN 0.172 nan 8.300 nan 0.000 0.500 65 S N 4.559 120.335 115.700 0.126 0.000 2.475 65 S HA 0.619 5.093 4.470 0.006 0.000 0.281 65 S C -0.685 173.957 174.600 0.070 0.000 1.198 65 S CA -0.610 57.626 58.200 0.059 0.000 1.063 65 S CB -0.019 63.194 63.200 0.022 0.000 0.972 65 S HN 0.400 nan 8.310 nan 0.000 0.486 66 I N 4.296 124.878 120.570 0.020 0.000 2.447 66 I HA 0.691 4.864 4.170 0.006 0.000 0.287 66 I C 0.685 176.793 176.117 -0.015 0.000 1.023 66 I CA 0.039 61.340 61.300 0.002 0.000 1.083 66 I CB 0.689 38.651 38.000 -0.065 0.000 1.245 66 I HN 0.955 nan 8.210 nan 0.000 0.434 67 G N 7.473 116.276 108.800 0.005 0.000 2.343 67 G HA2 0.052 4.016 3.960 0.006 0.000 0.465 67 G HA3 0.052 4.016 3.960 0.006 0.000 0.465 67 G C -3.193 171.712 174.900 0.008 0.000 1.282 67 G CA -1.083 44.016 45.100 -0.002 0.000 0.996 67 G HN 0.355 nan 8.290 nan 0.000 0.521 68 P HA 0.386 nan 4.420 nan 0.000 0.264 68 P C 0.229 177.526 177.300 -0.007 0.000 1.183 68 P CA -0.094 63.003 63.100 -0.006 0.000 0.763 68 P CB 0.365 32.063 31.700 -0.003 0.000 0.807 69 M N 4.714 124.301 119.600 -0.022 0.000 2.356 69 M HA 0.086 4.570 4.480 0.006 0.000 0.348 69 M C -0.677 175.612 176.300 -0.017 0.000 1.595 69 M CA 1.198 56.481 55.300 -0.029 0.000 1.095 69 M CB -0.619 31.947 32.600 -0.057 0.000 1.963 69 M HN 0.235 nan 8.290 nan 0.000 0.459 70 M N 6.921 126.521 119.600 -0.000 0.000 2.662 70 M HA 0.398 4.882 4.480 0.006 0.000 0.310 70 M C -1.761 174.550 176.300 0.019 0.000 1.204 70 M CA -2.172 53.135 55.300 0.010 0.000 0.891 70 M CB 1.158 33.773 32.600 0.024 0.000 1.732 70 M HN 0.285 nan 8.290 nan 0.000 0.467 71 P HA -0.129 nan 4.420 nan 0.000 0.221 71 P C 1.367 178.703 177.300 0.060 0.000 1.141 71 P CA 0.922 64.048 63.100 0.044 0.000 0.794 71 P CB 0.320 32.053 31.700 0.055 0.000 0.764 72 V N -1.447 118.513 119.914 0.077 0.000 3.506 72 V HA 0.046 4.170 4.120 0.006 0.000 0.263 72 V C 1.524 177.698 176.094 0.134 0.000 1.203 72 V CA 0.734 63.118 62.300 0.139 0.000 1.133 72 V CB -0.515 31.413 31.823 0.176 0.000 0.802 72 V HN -0.003 nan 8.190 nan 0.000 0.459 73 L N 0.707 121.981 121.223 0.086 0.000 2.628 73 L HA 0.486 4.830 4.340 0.006 0.000 0.229 73 L C 0.866 177.792 176.870 0.093 0.000 1.137 73 L CA 0.207 55.102 54.840 0.091 0.000 0.909 73 L CB -0.203 41.907 42.059 0.086 0.000 1.137 73 L HN 0.262 nan 8.230 nan 0.000 0.470 74 A N 0.104 122.929 122.820 0.008 0.000 2.303 74 A HA 0.826 5.149 4.320 0.006 0.000 0.317 74 A C 0.464 177.879 177.584 -0.282 0.000 1.149 74 A CA 0.343 52.344 52.037 -0.061 0.000 0.822 74 A CB 0.863 19.843 19.000 -0.034 0.000 1.131 74 A HN 0.283 nan 8.150 nan 0.000 0.493 75 G N -0.408 108.071 108.800 -0.535 0.000 2.340 75 G HA2 0.383 4.347 3.960 0.006 0.000 0.282 75 G HA3 0.383 4.347 3.960 0.006 0.000 0.282 75 G C -0.652 173.980 174.900 -0.446 0.000 1.312 75 G CA -0.215 44.159 45.100 -1.211 0.000 0.942 75 G HN 0.998 nan 8.290 nan 0.000 0.495 76 T N 1.011 115.382 114.554 -0.304 0.000 2.767 76 T HA 0.622 4.976 4.350 0.006 0.000 0.288 76 T C -0.905 173.815 174.700 0.033 0.000 0.963 76 T CA 0.282 62.417 62.100 0.058 0.000 1.019 76 T CB 0.685 69.624 68.868 0.119 0.000 0.923 76 T HN 0.390 nan 8.240 nan 0.000 0.468 77 Y N 1.804 122.125 120.300 0.036 0.000 2.446 77 Y HA 0.641 5.194 4.550 0.006 0.000 0.338 77 Y C 0.848 176.830 175.900 0.137 0.000 1.055 77 Y CA -1.295 56.850 58.100 0.076 0.000 1.101 77 Y CB 1.755 40.321 38.460 0.177 0.000 1.221 77 Y HN 0.347 nan 8.280 nan 0.000 0.460 78 R N 1.206 121.756 120.500 0.083 0.000 2.725 78 R HA 0.582 4.926 4.340 0.006 0.000 0.277 78 R C -1.751 174.260 176.300 -0.482 0.000 0.987 78 R CA -0.756 55.198 56.100 -0.245 0.000 0.901 78 R CB 2.173 32.397 30.300 -0.126 0.000 1.207 78 R HN 0.664 nan 8.270 nan 0.000 0.463 79 c N 2.308 120.330 118.600 -0.963 0.000 2.376 79 c HA 0.640 5.214 4.570 0.006 0.000 0.335 79 c C -1.108 172.649 174.090 -0.554 0.000 1.229 79 c CA -0.432 55.514 56.329 -0.639 0.000 1.867 79 c CB 0.165 42.221 42.510 -0.757 0.000 2.319 79 c HN 0.750 nan 8.230 nan 0.000 0.515 80 Y N 2.413 122.585 120.300 -0.214 0.000 2.391 80 Y HA 0.547 5.100 4.550 0.005 0.000 0.341 80 Y C 0.740 176.413 175.900 -0.380 0.000 0.965 80 Y CA -0.400 57.544 58.100 -0.259 0.000 1.067 80 Y CB 1.717 40.039 38.460 -0.230 0.000 1.199 80 Y HN 0.847 nan 8.280 nan 0.000 0.450 81 G N 0.806 109.199 108.800 -0.678 0.000 2.425 81 G HA2 0.502 4.466 3.960 0.006 0.000 0.302 81 G HA3 0.502 4.466 3.960 0.006 0.000 0.302 81 G C -0.737 173.639 174.900 -0.874 0.000 1.159 81 G CA -0.356 43.823 45.100 -1.535 0.000 0.865 81 G HN 0.550 nan 8.290 nan 0.000 0.515 82 S N -0.572 114.867 115.700 -0.434 0.000 2.732 82 S HA 0.570 5.043 4.470 0.006 0.000 0.293 82 S C 0.231 175.021 174.600 0.316 0.000 1.159 82 S CA -0.354 57.878 58.200 0.053 0.000 0.847 82 S CB 1.749 64.986 63.200 0.061 0.000 1.169 82 S HN 0.446 nan 8.310 nan 0.000 0.501 83 V N 0.939 121.020 119.914 0.277 0.000 3.090 83 V HA 0.355 4.478 4.120 0.006 0.000 0.237 83 V C -2.221 174.038 176.094 0.274 0.000 1.209 83 V CA -0.025 62.435 62.300 0.268 0.000 1.209 83 V CB 0.003 31.935 31.823 0.181 0.000 0.971 83 V HN 0.586 nan 8.190 nan 0.000 0.477 84 P HA 0.262 nan 4.420 nan 0.000 0.278 84 P C -0.412 176.955 177.300 0.111 0.000 1.258 84 P CA -0.180 63.008 63.100 0.145 0.000 0.811 84 P CB 0.391 32.098 31.700 0.013 0.000 1.063 85 H N -1.227 117.699 119.070 -0.239 0.000 2.548 85 H HA 0.126 4.686 4.556 0.006 0.000 0.366 85 H C 0.686 175.538 175.328 -0.793 0.000 1.433 85 H CA -0.698 55.070 56.048 -0.466 0.000 1.443 85 H CB 0.258 29.900 29.762 -0.200 0.000 1.594 85 H HN 0.370 nan 8.280 nan 0.000 0.608 86 S N 1.638 116.786 115.700 -0.920 0.000 2.953 86 S HA -0.069 4.404 4.470 0.006 0.000 0.348 86 S C -1.721 172.537 174.600 -0.569 0.000 1.215 86 S CA -0.898 56.660 58.200 -1.071 0.000 1.019 86 S CB 0.036 62.916 63.200 -0.533 0.000 0.726 86 S HN 0.515 nan 8.310 nan 0.000 0.503 87 P HA 0.291 nan 4.420 nan 0.000 0.276 87 P C -0.864 176.105 177.300 -0.552 0.000 1.585 87 P CA -0.186 62.511 63.100 -0.672 0.000 1.162 87 P CB -0.372 31.155 31.700 -0.289 0.000 1.556 88 Y N -2.061 118.166 120.300 -0.121 0.000 2.500 88 Y HA -0.222 4.332 4.550 0.007 0.000 0.115 88 Y C 0.086 175.941 175.900 -0.075 0.000 1.696 88 Y CA -0.510 57.523 58.100 -0.112 0.000 1.423 88 Y CB -1.705 36.681 38.460 -0.123 0.000 2.068 88 Y HN 0.043 nan 8.280 nan 0.000 0.253 89 Q N 0.638 120.520 119.800 0.136 0.000 2.374 89 Q HA 0.625 4.968 4.340 0.006 0.000 0.250 89 Q C -1.563 174.475 176.000 0.063 0.000 0.918 89 Q CA -0.675 55.166 55.803 0.064 0.000 0.778 89 Q CB 1.923 30.692 28.738 0.051 0.000 1.328 89 Q HN 0.427 nan 8.270 nan 0.000 0.445 90 L N 1.510 122.747 121.223 0.025 0.000 2.350 90 L HA 0.431 4.774 4.340 0.006 0.000 0.275 90 L C 0.942 177.846 176.870 0.056 0.000 1.099 90 L CA -0.426 54.421 54.840 0.011 0.000 0.808 90 L CB 0.974 43.001 42.059 -0.052 0.000 1.149 90 L HN 0.621 nan 8.230 nan 0.000 0.442 91 S N 2.457 118.174 115.700 0.028 0.000 2.640 91 S HA 0.555 5.029 4.470 0.006 0.000 0.262 91 S C 0.429 175.070 174.600 0.068 0.000 1.232 91 S CA -0.389 57.845 58.200 0.056 0.000 0.988 91 S CB 0.894 64.090 63.200 -0.006 0.000 1.034 91 S HN 0.747 nan 8.310 nan 0.000 0.569 92 A N 1.338 124.177 122.820 0.032 0.000 2.521 92 A HA 0.478 4.802 4.320 0.006 0.000 0.237 92 A C -2.142 175.345 177.584 -0.162 0.000 1.087 92 A CA -0.811 51.221 52.037 -0.009 0.000 0.777 92 A CB -1.281 17.708 19.000 -0.019 0.000 1.035 92 A HN 0.744 nan 8.150 nan 0.000 0.510 93 P HA 0.244 nan 4.420 nan 0.000 0.282 93 P C -0.054 176.941 177.300 -0.508 0.000 1.286 93 P CA -0.078 62.587 63.100 -0.726 0.000 0.777 93 P CB 0.444 31.933 31.700 -0.352 0.000 1.184 94 S N -1.699 113.671 115.700 -0.551 0.000 2.739 94 S HA 0.449 4.923 4.470 0.006 0.000 0.306 94 S C -0.653 173.852 174.600 -0.158 0.000 1.115 94 S CA -0.764 57.246 58.200 -0.316 0.000 0.985 94 S CB 0.216 63.170 63.200 -0.410 0.000 1.133 94 S HN 0.175 nan 8.310 nan 0.000 0.541 95 D N 3.275 123.659 120.400 -0.026 0.000 2.458 95 D HA 0.285 4.928 4.640 0.006 0.000 0.243 95 D C -1.945 174.448 176.300 0.155 0.000 1.146 95 D CA -0.709 53.323 54.000 0.054 0.000 0.877 95 D CB 0.195 41.038 40.800 0.071 0.000 1.176 95 D HN 0.371 nan 8.370 nan 0.000 0.461 96 P HA 0.069 nan 4.420 nan 0.000 0.269 96 P C -0.499 176.937 177.300 0.227 0.000 1.217 96 P CA -0.114 63.107 63.100 0.202 0.000 0.783 96 P CB 0.881 32.675 31.700 0.156 0.000 0.898 97 L N 1.490 122.870 121.223 0.260 0.000 2.401 97 L HA 0.385 4.729 4.340 0.006 0.000 0.266 97 L C -0.051 176.903 176.870 0.139 0.000 0.991 97 L CA -0.640 54.241 54.840 0.069 0.000 0.818 97 L CB 2.252 44.199 42.059 -0.186 0.000 1.321 97 L HN 0.221 nan 8.230 nan 0.000 0.413 98 D N 4.460 124.933 120.400 0.122 0.000 2.412 98 D HA 0.291 4.934 4.640 0.006 0.000 0.224 98 D C -0.361 176.022 176.300 0.137 0.000 1.093 98 D CA -0.464 53.676 54.000 0.234 0.000 0.850 98 D CB 1.732 42.725 40.800 0.321 0.000 1.046 98 D HN 0.183 nan 8.370 nan 0.000 0.507 99 M N 2.565 122.183 119.600 0.030 0.000 2.193 99 M HA 0.193 4.676 4.480 0.006 0.000 0.342 99 M C -0.236 175.964 176.300 -0.166 0.000 1.413 99 M CA -0.493 54.727 55.300 -0.134 0.000 1.191 99 M CB 0.600 33.061 32.600 -0.232 0.000 1.633 99 M HN -0.021 nan 8.290 nan 0.000 0.458 100 V N 5.628 125.312 119.914 -0.384 0.000 2.417 100 V HA 0.457 4.581 4.120 0.006 0.000 0.291 100 V C 0.027 175.806 176.094 -0.526 0.000 1.024 100 V CA -0.843 61.083 62.300 -0.624 0.000 0.861 100 V CB 2.372 33.382 31.823 -1.355 0.000 0.985 100 V HN 0.776 nan 8.190 nan 0.000 0.436 101 I N 7.356 127.703 120.570 -0.371 0.000 2.301 101 I HA 0.477 4.651 4.170 0.006 0.000 0.292 101 I C 0.136 176.136 176.117 -0.194 0.000 1.046 101 I CA -0.198 60.966 61.300 -0.227 0.000 1.282 101 I CB 0.253 38.184 38.000 -0.114 0.000 1.409 101 I HN 0.746 nan 8.210 nan 0.000 0.484 102 I N 4.686 125.162 120.570 -0.158 0.000 3.501 102 I HA 0.787 4.961 4.170 0.006 0.000 0.297 102 I C 0.895 177.050 176.117 0.064 0.000 1.199 102 I CA -0.692 60.611 61.300 0.005 0.000 0.987 102 I CB 1.146 39.164 38.000 0.030 0.000 1.365 102 I HN 0.722 nan 8.210 nan 0.000 0.574 103 G N 1.360 110.261 108.800 0.168 0.000 2.367 103 G HA2 -0.236 3.727 3.960 0.006 0.000 0.295 103 G HA3 -0.236 3.727 3.960 0.006 0.000 0.295 103 G C -0.279 174.642 174.900 0.035 0.000 1.019 103 G CA 0.742 45.911 45.100 0.115 0.000 1.224 103 G HN 0.854 nan 8.290 nan 0.000 0.510 104 L N -1.771 119.453 121.223 0.002 0.000 3.154 104 L HA 0.489 4.833 4.340 0.006 0.000 0.280 104 L C 0.370 177.005 176.870 -0.392 0.000 1.134 104 L CA -0.205 54.496 54.840 -0.232 0.000 1.037 104 L CB 0.611 42.463 42.059 -0.345 0.000 1.571 104 L HN 0.319 nan 8.230 nan 0.000 0.576 105 Y N 0.017 120.458 120.300 0.235 0.000 2.805 105 Y HA 0.330 4.910 4.550 0.050 0.000 0.323 105 Y C -0.203 175.842 175.900 0.241 0.000 1.279 105 Y CA -1.402 56.862 58.100 0.272 0.000 1.103 105 Y CB 0.479 39.196 38.460 0.427 0.000 1.324 105 Y HN -0.046 nan 8.280 nan 0.000 0.498 106 E N 2.189 122.659 120.200 0.449 0.000 2.316 106 E HA 0.206 4.560 4.350 0.006 0.000 0.275 106 E C -0.830 175.948 176.600 0.296 0.000 1.029 106 E CA -0.875 55.704 56.400 0.298 0.000 0.871 106 E CB 0.697 30.539 29.700 0.236 0.000 1.022 106 E HN 0.554 nan 8.360 nan 0.000 0.418 107 K N 3.715 124.224 120.400 0.180 0.000 2.448 107 K HA 0.175 4.499 4.320 0.006 0.000 0.278 107 K C -2.337 174.328 176.600 0.109 0.000 1.009 107 K CA -1.162 55.186 56.287 0.103 0.000 0.995 107 K CB 0.063 32.582 32.500 0.032 0.000 0.917 107 K HN 0.265 nan 8.250 nan 0.000 0.481 108 P HA -0.001 nan 4.420 nan 0.000 0.274 108 P C -0.751 176.543 177.300 -0.011 0.000 1.256 108 P CA -0.648 62.490 63.100 0.063 0.000 0.795 108 P CB 0.988 32.684 31.700 -0.006 0.000 1.038 109 S N 0.515 116.204 115.700 -0.019 0.000 2.578 109 S HA 0.631 5.105 4.470 0.006 0.000 0.283 109 S C -0.943 173.603 174.600 -0.091 0.000 1.195 109 S CA -0.469 57.707 58.200 -0.040 0.000 1.050 109 S CB -0.168 63.024 63.200 -0.013 0.000 1.012 109 S HN 0.350 nan 8.310 nan 0.000 0.511 110 L N 3.755 124.931 121.223 -0.078 0.000 2.436 110 L HA 0.841 5.185 4.340 0.006 0.000 0.268 110 L C -0.918 175.917 176.870 -0.058 0.000 0.974 110 L CA 0.133 54.922 54.840 -0.085 0.000 0.826 110 L CB 1.848 43.855 42.059 -0.086 0.000 1.291 110 L HN 0.914 nan 8.230 nan 0.000 0.406 111 S N 3.408 119.073 115.700 -0.060 0.000 2.537 111 S HA 0.968 5.442 4.470 0.006 0.000 0.270 111 S C -0.974 173.594 174.600 -0.054 0.000 1.142 111 S CA -0.241 57.930 58.200 -0.048 0.000 0.870 111 S CB 1.376 64.550 63.200 -0.044 0.000 1.112 111 S HN 1.265 nan 8.310 nan 0.000 0.466 112 A N 1.270 124.061 122.820 -0.048 0.000 2.312 112 A HA 0.825 5.149 4.320 0.006 0.000 0.326 112 A C -0.420 177.137 177.584 -0.045 0.000 1.172 112 A CA -0.602 51.401 52.037 -0.057 0.000 0.821 112 A CB 1.366 20.333 19.000 -0.055 0.000 1.166 112 A HN 0.857 nan 8.150 nan 0.000 0.493 113 Q N 2.199 121.970 119.800 -0.048 0.000 2.290 113 Q HA 0.500 4.844 4.340 0.006 0.000 0.269 113 Q C -2.323 173.655 176.000 -0.037 0.000 1.016 113 Q CA -1.610 54.170 55.803 -0.039 0.000 0.754 113 Q CB 2.306 31.021 28.738 -0.039 0.000 1.247 113 Q HN 0.412 nan 8.270 nan 0.000 0.451 114 P HA 0.238 nan 4.420 nan 0.000 0.234 114 P C -0.077 177.210 177.300 -0.022 0.000 1.175 114 P CA 0.492 63.577 63.100 -0.024 0.000 0.801 114 P CB 0.794 32.482 31.700 -0.020 0.000 0.891 115 G N 0.041 108.827 108.800 -0.023 0.000 2.623 115 G HA2 0.420 4.384 3.960 0.006 0.000 0.290 115 G HA3 0.420 4.384 3.960 0.006 0.000 0.290 115 G C -2.779 172.109 174.900 -0.019 0.000 1.437 115 G CA -0.851 44.238 45.100 -0.018 0.000 0.798 115 G HN -0.349 nan 8.290 nan 0.000 0.488 116 P HA 0.158 nan 4.420 nan 0.000 0.237 116 P C 0.495 177.799 177.300 0.007 0.000 1.178 116 P CA 0.751 63.849 63.100 -0.003 0.000 0.766 116 P CB 0.393 32.097 31.700 0.008 0.000 0.876 117 T N 0.027 114.583 114.554 0.004 0.000 2.829 117 T HA 0.514 4.868 4.350 0.006 0.000 0.280 117 T C -0.832 173.869 174.700 0.002 0.000 0.999 117 T CA -0.545 61.560 62.100 0.008 0.000 0.983 117 T CB 2.072 70.945 68.868 0.009 0.000 0.968 117 T HN -0.253 nan 8.240 nan 0.000 0.446 118 V N 2.860 122.777 119.914 0.004 0.000 2.971 118 V HA 0.637 4.760 4.120 0.006 0.000 0.309 118 V C -1.247 174.847 176.094 -0.001 0.000 1.130 118 V CA -0.930 61.369 62.300 -0.002 0.000 0.964 118 V CB 2.368 34.188 31.823 -0.006 0.000 1.029 118 V HN 0.855 nan 8.190 nan 0.000 0.427 119 Q N 4.056 123.853 119.800 -0.005 0.000 2.314 119 Q HA 0.665 5.008 4.340 0.006 0.000 0.258 119 Q C 0.222 176.215 176.000 -0.012 0.000 0.954 119 Q CA 0.781 56.580 55.803 -0.007 0.000 0.890 119 Q CB 1.248 29.982 28.738 -0.007 0.000 1.210 119 Q HN 1.465 nan 8.270 nan 0.000 0.410 120 A N 3.310 126.120 122.820 -0.016 0.000 2.624 120 A HA 0.333 4.657 4.320 0.006 0.000 0.231 120 A C 1.343 178.912 177.584 -0.024 0.000 1.034 120 A CA 0.928 52.948 52.037 -0.029 0.000 0.754 120 A CB -0.988 17.991 19.000 -0.036 0.000 0.953 120 A HN 1.704 nan 8.150 nan 0.000 0.509 121 G N 0.919 109.703 108.800 -0.028 0.000 2.267 121 G HA2 -0.223 3.741 3.960 0.006 0.000 0.257 121 G HA3 -0.223 3.741 3.960 0.006 0.000 0.257 121 G C 0.148 175.040 174.900 -0.014 0.000 0.998 121 G CA 0.611 45.698 45.100 -0.020 0.000 0.620 121 G HN 0.942 nan 8.290 nan 0.000 0.529 122 E N 0.621 120.813 120.200 -0.014 0.000 2.318 122 E HA 0.422 4.776 4.350 0.006 0.000 0.265 122 E C 0.154 176.747 176.600 -0.012 0.000 1.069 122 E CA -0.765 55.628 56.400 -0.012 0.000 0.893 122 E CB 0.807 30.500 29.700 -0.012 0.000 1.076 122 E HN 0.400 nan 8.360 nan 0.000 0.414 123 N N 0.008 118.700 118.700 -0.013 0.000 2.518 123 N HA 0.229 4.973 4.740 0.006 0.000 0.283 123 N C -1.291 174.205 175.510 -0.023 0.000 1.119 123 N CA -0.363 52.678 53.050 -0.015 0.000 0.983 123 N CB 0.859 39.338 38.487 -0.013 0.000 1.139 123 N HN 0.107 nan 8.380 nan 0.000 0.465 124 V N 1.642 121.536 119.914 -0.033 0.000 2.628 124 V HA 0.493 4.616 4.120 0.006 0.000 0.306 124 V C -0.170 175.889 176.094 -0.057 0.000 1.045 124 V CA -0.745 61.524 62.300 -0.051 0.000 0.905 124 V CB 1.840 33.618 31.823 -0.074 0.000 0.997 124 V HN 0.723 nan 8.190 nan 0.000 0.436 125 T N 5.357 119.878 114.554 -0.055 0.000 2.792 125 T HA 0.611 4.964 4.350 0.006 0.000 0.280 125 T C -0.492 174.173 174.700 -0.059 0.000 0.990 125 T CA -0.338 61.735 62.100 -0.045 0.000 0.960 125 T CB 0.898 69.744 68.868 -0.037 0.000 0.939 125 T HN 0.358 nan 8.240 nan 0.000 0.439 126 L N 2.608 123.804 121.223 -0.046 0.000 2.295 126 L HA 0.535 4.879 4.340 0.006 0.000 0.285 126 L C 0.282 177.170 176.870 0.030 0.000 1.035 126 L CA -0.668 54.142 54.840 -0.050 0.000 0.806 126 L CB 1.554 43.530 42.059 -0.138 0.000 1.214 126 L HN 0.565 nan 8.230 nan 0.000 0.426 127 S N 1.541 117.224 115.700 -0.027 0.000 2.451 127 S HA 0.380 4.854 4.470 0.006 0.000 0.301 127 S C -0.576 173.954 174.600 -0.115 0.000 1.116 127 S CA -0.473 57.689 58.200 -0.063 0.000 1.093 127 S CB 1.317 64.470 63.200 -0.079 0.000 1.017 127 S HN 0.573 nan 8.310 nan 0.000 0.482 128 c N 3.437 121.904 118.600 -0.221 0.000 2.295 128 c HA 0.788 5.361 4.570 0.006 0.000 0.331 128 c C 0.385 174.112 174.090 -0.606 0.000 1.280 128 c CA -0.351 55.684 56.329 -0.490 0.000 1.746 128 c CB 0.237 42.270 42.510 -0.796 0.000 2.328 128 c HN 0.885 nan 8.230 nan 0.000 0.521 129 S N 1.910 117.392 115.700 -0.363 0.000 2.569 129 S HA 0.874 5.348 4.470 0.006 0.000 0.280 129 S C -0.838 173.813 174.600 0.086 0.000 1.111 129 S CA -0.547 57.592 58.200 -0.103 0.000 0.887 129 S CB 2.001 65.174 63.200 -0.044 0.000 1.095 129 S HN 0.824 nan 8.310 nan 0.000 0.476 130 S N -0.474 115.386 115.700 0.266 0.000 2.611 130 S HA 0.381 4.854 4.470 0.006 0.000 0.270 130 S C -0.390 174.415 174.600 0.343 0.000 1.131 130 S CA -0.672 57.719 58.200 0.319 0.000 0.826 130 S CB 1.070 64.564 63.200 0.489 0.000 1.095 130 S HN 0.673 nan 8.310 nan 0.000 0.461 131 R N 0.609 121.268 120.500 0.264 0.000 2.290 131 R HA 0.265 4.608 4.340 0.006 0.000 0.197 131 R C 0.383 176.874 176.300 0.319 0.000 0.913 131 R CA 0.067 56.327 56.100 0.267 0.000 1.040 131 R CB 0.113 30.499 30.300 0.144 0.000 0.992 131 R HN 0.435 nan 8.270 nan 0.000 0.500 132 S N 0.606 116.406 115.700 0.166 0.000 2.584 132 S HA -0.020 4.454 4.470 0.006 0.000 0.270 132 S C 0.662 175.029 174.600 -0.389 0.000 1.346 132 S CA -0.107 58.015 58.200 -0.130 0.000 1.018 132 S CB 1.483 64.446 63.200 -0.395 0.000 0.899 132 S HN 0.063 nan 8.310 nan 0.000 0.542 133 S N 2.013 117.323 115.700 -0.651 0.000 2.849 133 S HA 0.238 4.711 4.470 0.006 0.000 0.244 133 S C -0.648 173.462 174.600 -0.816 0.000 1.297 133 S CA -0.525 56.928 58.200 -1.246 0.000 1.241 133 S CB -0.783 62.027 63.200 -0.651 0.000 0.958 133 S HN 0.488 nan 8.310 nan 0.000 0.489 134 Y N 1.420 121.298 120.300 -0.703 0.000 2.702 134 Y HA 0.063 4.612 4.550 -0.001 0.000 0.336 134 Y C 1.550 177.077 175.900 -0.622 0.000 1.235 134 Y CA -0.098 57.487 58.100 -0.859 0.000 1.492 134 Y CB 0.397 38.261 38.460 -0.993 0.000 1.308 134 Y HN 0.350 nan 8.280 nan 0.000 0.589 135 D N 1.114 121.334 120.400 -0.300 0.000 2.301 135 D HA 0.038 4.681 4.640 0.006 0.000 0.206 135 D C 0.109 176.271 176.300 -0.231 0.000 0.979 135 D CA 0.894 54.790 54.000 -0.174 0.000 0.874 135 D CB 0.398 41.169 40.800 -0.048 0.000 0.968 135 D HN 0.440 nan 8.370 nan 0.000 0.510 136 M N -0.337 119.032 119.600 -0.384 0.000 2.550 136 M HA 0.349 4.833 4.480 0.006 0.000 0.292 136 M C -2.026 173.851 176.300 -0.706 0.000 1.221 136 M CA -0.595 54.450 55.300 -0.424 0.000 0.873 136 M CB 2.443 34.856 32.600 -0.311 0.000 1.727 136 M HN -0.298 nan 8.290 nan 0.000 0.459 137 Y N 1.082 121.148 120.300 -0.390 0.000 2.524 137 Y HA 0.648 5.199 4.550 0.001 0.000 0.344 137 Y C -0.917 174.682 175.900 -0.502 0.000 1.012 137 Y CA -0.539 57.363 58.100 -0.329 0.000 1.068 137 Y CB 1.925 40.373 38.460 -0.020 0.000 1.249 137 Y HN 0.658 nan 8.280 nan 0.000 0.468 138 H N 1.472 120.538 119.070 -0.006 0.000 2.689 138 H HA 0.487 5.050 4.556 0.010 0.000 0.346 138 H C -1.580 173.653 175.328 -0.159 0.000 1.037 138 H CA -0.699 55.238 56.048 -0.185 0.000 1.234 138 H CB 1.782 31.083 29.762 -0.769 0.000 1.572 138 H HN 0.412 nan 8.280 nan 0.000 0.524 139 L N 2.488 123.530 121.223 -0.302 0.000 2.272 139 L HA 0.495 4.839 4.340 0.006 0.000 0.289 139 L C -0.199 176.658 176.870 -0.021 0.000 1.032 139 L CA -0.086 54.522 54.840 -0.388 0.000 0.810 139 L CB 1.210 42.626 42.059 -1.072 0.000 1.205 139 L HN 0.601 nan 8.230 nan 0.000 0.422 140 S N 5.890 121.668 115.700 0.130 0.000 2.449 140 S HA 0.553 5.026 4.470 0.006 0.000 0.310 140 S C -0.397 174.233 174.600 0.050 0.000 1.096 140 S CA -0.800 57.502 58.200 0.170 0.000 1.095 140 S CB 0.679 64.076 63.200 0.328 0.000 1.007 140 S HN 0.725 nan 8.310 nan 0.000 0.474 141 R N 3.590 124.054 120.500 -0.059 0.000 2.229 141 R HA 0.232 4.576 4.340 0.006 0.000 0.328 141 R C -0.139 176.048 176.300 -0.188 0.000 1.009 141 R CA -0.386 55.498 56.100 -0.360 0.000 0.864 141 R CB 0.541 30.611 30.300 -0.383 0.000 1.085 141 R HN 0.742 nan 8.270 nan 0.000 0.453 142 E N 2.056 122.135 120.200 -0.201 0.000 2.608 142 E HA -0.103 4.251 4.350 0.006 0.000 0.259 142 E C 0.544 177.094 176.600 -0.083 0.000 0.951 142 E CA 1.681 58.022 56.400 -0.098 0.000 0.945 142 E CB 0.350 29.994 29.700 -0.093 0.000 0.916 142 E HN 0.975 nan 8.360 nan 0.000 0.477 143 G N 3.411 112.186 108.800 -0.041 0.000 2.159 143 G HA2 -0.246 3.718 3.960 0.006 0.000 0.227 143 G HA3 -0.246 3.718 3.960 0.006 0.000 0.227 143 G C 0.007 174.891 174.900 -0.026 0.000 0.986 143 G CA 0.135 45.214 45.100 -0.036 0.000 0.651 143 G HN 0.543 nan 8.290 nan 0.000 0.523 144 E N -0.948 119.244 120.200 -0.012 0.000 2.281 144 E HA 0.719 5.073 4.350 0.006 0.000 0.262 144 E C 0.758 177.357 176.600 -0.001 0.000 0.933 144 E CA -0.365 56.036 56.400 0.002 0.000 0.809 144 E CB 1.731 31.448 29.700 0.027 0.000 1.242 144 E HN 0.478 nan 8.360 nan 0.000 0.418 145 A N 1.244 124.017 122.820 -0.079 0.000 2.431 145 A HA 0.182 4.505 4.320 0.006 0.000 0.239 145 A C -0.154 177.097 177.584 -0.554 0.000 1.230 145 A CA 0.264 52.122 52.037 -0.299 0.000 0.928 145 A CB 0.005 18.762 19.000 -0.404 0.000 1.006 145 A HN 0.566 nan 8.150 nan 0.000 0.520 146 H N -1.108 117.943 119.070 -0.031 0.000 2.834 146 H HA 0.649 5.209 4.556 0.007 0.000 0.369 146 H C -1.245 174.168 175.328 0.142 0.000 1.174 146 H CA -0.616 55.450 56.048 0.030 0.000 1.165 146 H CB 1.484 31.256 29.762 0.016 0.000 1.820 146 H HN 0.196 nan 8.280 nan 0.000 0.558 147 E N 0.714 121.126 120.200 0.355 0.000 2.275 147 E HA 0.324 4.677 4.350 0.006 0.000 0.270 147 E C -0.811 175.928 176.600 0.232 0.000 0.882 147 E CA -0.894 55.676 56.400 0.283 0.000 0.758 147 E CB 1.741 31.666 29.700 0.375 0.000 1.195 147 E HN 0.339 nan 8.360 nan 0.000 0.419 148 R N 1.980 122.551 120.500 0.117 0.000 2.679 148 R HA 0.369 4.713 4.340 0.006 0.000 0.268 148 R C 0.211 176.610 176.300 0.165 0.000 1.044 148 R CA -0.015 56.160 56.100 0.126 0.000 1.105 148 R CB 0.368 30.721 30.300 0.087 0.000 0.989 148 R HN 0.550 nan 8.270 nan 0.000 0.447 149 R N 1.545 122.184 120.500 0.232 0.000 2.744 149 R HA 0.614 4.957 4.340 0.006 0.000 0.279 149 R C -1.255 175.152 176.300 0.178 0.000 0.977 149 R CA -0.881 55.310 56.100 0.151 0.000 0.906 149 R CB 1.455 31.733 30.300 -0.037 0.000 1.197 149 R HN 0.391 nan 8.270 nan 0.000 0.463 150 L N 1.801 123.072 121.223 0.080 0.000 2.409 150 L HA 0.548 4.892 4.340 0.006 0.000 0.262 150 L C -2.520 174.283 176.870 -0.112 0.000 0.992 150 L CA -2.639 52.143 54.840 -0.097 0.000 0.817 150 L CB 3.380 45.167 42.059 -0.454 0.000 1.350 150 L HN 0.541 nan 8.230 nan 0.000 0.411 151 P HA 0.127 nan 4.420 nan 0.000 0.271 151 P C -0.793 176.485 177.300 -0.038 0.000 1.220 151 P CA -0.288 62.767 63.100 -0.075 0.000 0.768 151 P CB 0.847 32.520 31.700 -0.045 0.000 0.848 152 A N 3.835 126.636 122.820 -0.031 0.000 2.491 152 A HA 0.308 4.632 4.320 0.006 0.000 0.261 152 A C 0.246 177.907 177.584 0.128 0.000 1.101 152 A CA -0.202 51.898 52.037 0.105 0.000 0.772 152 A CB -0.322 18.694 19.000 0.028 0.000 1.043 152 A HN 0.490 nan 8.150 nan 0.000 0.501 153 V N 4.260 124.246 119.914 0.121 0.000 2.617 153 V HA 0.604 4.727 4.120 0.006 0.000 0.298 153 V C 0.352 176.511 176.094 0.109 0.000 1.048 153 V CA -0.937 61.420 62.300 0.094 0.000 0.964 153 V CB 1.361 33.200 31.823 0.025 0.000 1.004 153 V HN 0.987 nan 8.190 nan 0.000 0.466 154 R N 4.054 124.588 120.500 0.056 0.000 2.407 154 R HA 0.624 4.967 4.340 0.006 0.000 0.303 154 R C -0.260 175.939 176.300 -0.168 0.000 0.981 154 R CA -0.110 55.896 56.100 -0.158 0.000 0.905 154 R CB 1.574 31.758 30.300 -0.193 0.000 1.099 154 R HN 0.967 nan 8.270 nan 0.000 0.459 155 S N 3.727 119.289 115.700 -0.230 0.000 2.608 155 S HA 0.259 4.732 4.470 0.006 0.000 0.291 155 S C 1.694 176.203 174.600 -0.151 0.000 1.146 155 S CA -0.945 57.166 58.200 -0.148 0.000 1.043 155 S CB 1.121 64.251 63.200 -0.116 0.000 1.037 155 S HN 0.697 nan 8.310 nan 0.000 0.520 156 I N 1.244 121.755 120.570 -0.098 0.000 2.229 156 I HA -0.291 3.883 4.170 0.006 0.000 0.250 156 I C 1.788 177.853 176.117 -0.086 0.000 1.096 156 I CA 1.287 62.539 61.300 -0.080 0.000 1.358 156 I CB -0.739 37.228 38.000 -0.054 0.000 1.047 156 I HN 0.673 nan 8.210 nan 0.000 0.422 157 N N 1.064 119.711 118.700 -0.089 0.000 2.520 157 N HA -0.065 4.679 4.740 0.006 0.000 0.185 157 N C 1.509 176.960 175.510 -0.099 0.000 1.068 157 N CA 1.282 54.286 53.050 -0.077 0.000 0.911 157 N CB 0.175 38.623 38.487 -0.064 0.000 0.961 157 N HN 0.612 nan 8.380 nan 0.000 0.446 158 G N -0.080 108.622 108.800 -0.164 0.000 2.144 158 G HA2 -0.216 3.747 3.960 0.006 0.000 0.218 158 G HA3 -0.216 3.747 3.960 0.006 0.000 0.218 158 G C -0.043 174.650 174.900 -0.345 0.000 0.988 158 G CA 0.094 45.058 45.100 -0.227 0.000 0.659 158 G HN 0.309 nan 8.290 nan 0.000 0.522 159 T N 1.025 115.391 114.554 -0.314 0.000 2.837 159 T HA 0.620 4.974 4.350 0.006 0.000 0.285 159 T C -0.398 174.103 174.700 -0.332 0.000 0.984 159 T CA -0.114 61.850 62.100 -0.226 0.000 1.049 159 T CB 1.001 69.822 68.868 -0.079 0.000 0.947 159 T HN 0.187 nan 8.240 nan 0.000 0.472 160 F N 2.501 122.518 119.950 0.111 0.000 2.404 160 F HA 0.547 5.079 4.527 0.008 0.000 0.354 160 F C 0.624 176.592 175.800 0.279 0.000 1.122 160 F CA -0.661 57.445 58.000 0.176 0.000 1.080 160 F CB 1.310 40.422 39.000 0.185 0.000 1.131 160 F HN 0.388 nan 8.300 nan 0.000 0.471 161 Q N 2.091 122.112 119.800 0.367 0.000 2.377 161 Q HA 0.832 5.176 4.340 0.006 0.000 0.279 161 Q C -1.815 174.254 176.000 0.115 0.000 1.049 161 Q CA -0.895 55.000 55.803 0.152 0.000 0.825 161 Q CB 2.667 31.411 28.738 0.011 0.000 1.401 161 Q HN 0.798 nan 8.270 nan 0.000 0.404 162 A N 2.480 125.263 122.820 -0.063 0.000 2.449 162 A HA 0.662 4.986 4.320 0.006 0.000 0.302 162 A C -1.730 175.646 177.584 -0.346 0.000 1.048 162 A CA -0.677 51.245 52.037 -0.191 0.000 0.708 162 A CB 1.571 20.459 19.000 -0.186 0.000 1.274 162 A HN 0.690 nan 8.150 nan 0.000 0.410 163 D N 1.572 121.735 120.400 -0.394 0.000 2.440 163 D HA 0.457 5.101 4.640 0.006 0.000 0.239 163 D C -1.380 174.705 176.300 -0.358 0.000 1.084 163 D CA 0.374 54.204 54.000 -0.282 0.000 0.843 163 D CB 0.906 41.612 40.800 -0.157 0.000 1.097 163 D HN 0.312 nan 8.370 nan 0.000 0.531 164 F N 3.817 123.724 119.950 -0.072 0.000 2.350 164 F HA 0.269 4.800 4.527 0.006 0.000 0.365 164 F C -1.701 174.055 175.800 -0.072 0.000 1.122 164 F CA -1.998 55.966 58.000 -0.059 0.000 1.139 164 F CB 1.275 40.242 39.000 -0.055 0.000 1.220 164 F HN -0.020 nan 8.300 nan 0.000 0.499 165 P HA 0.124 nan 4.420 nan 0.000 0.281 165 P C 0.412 177.740 177.300 0.047 0.000 1.252 165 P CA -0.129 62.992 63.100 0.035 0.000 0.778 165 P CB 1.577 33.285 31.700 0.013 0.000 0.895 166 L N 1.724 122.949 121.223 0.003 0.000 2.492 166 L HA 0.167 4.510 4.340 0.006 0.000 0.223 166 L C 1.452 178.337 176.870 0.025 0.000 1.132 166 L CA 0.780 55.622 54.840 0.003 0.000 0.850 166 L CB -0.847 41.177 42.059 -0.058 0.000 0.966 166 L HN 0.701 nan 8.230 nan 0.000 0.454 167 G N 0.879 109.688 108.800 0.016 0.000 2.725 167 G HA2 -0.204 3.760 3.960 0.006 0.000 0.220 167 G HA3 -0.204 3.760 3.960 0.006 0.000 0.220 167 G C -2.564 172.341 174.900 0.007 0.000 1.357 167 G CA -0.808 44.302 45.100 0.016 0.000 0.866 167 G HN 0.066 nan 8.290 nan 0.000 0.548 168 P HA 0.409 nan 4.420 nan 0.000 0.260 168 P C 0.388 177.684 177.300 -0.007 0.000 1.207 168 P CA 0.989 64.087 63.100 -0.004 0.000 0.780 168 P CB 0.205 31.902 31.700 -0.005 0.000 0.789 169 A N 4.171 126.984 122.820 -0.011 0.000 2.561 169 A HA 0.133 4.457 4.320 0.006 0.000 0.251 169 A C 1.289 178.844 177.584 -0.048 0.000 1.062 169 A CA 0.612 52.641 52.037 -0.012 0.000 0.761 169 A CB -0.501 18.494 19.000 -0.009 0.000 0.986 169 A HN 0.544 nan 8.150 nan 0.000 0.510 170 T N 1.792 116.305 114.554 -0.068 0.000 3.348 170 T HA 0.219 4.572 4.350 0.006 0.000 0.233 170 T C 0.344 174.853 174.700 -0.317 0.000 0.960 170 T CA 0.820 62.787 62.100 -0.221 0.000 1.343 170 T CB -0.216 68.516 68.868 -0.226 0.000 1.068 170 T HN 0.809 nan 8.240 nan 0.000 0.410 171 H N -0.575 118.522 119.070 0.046 0.000 2.670 171 H HA 0.608 5.167 4.556 0.006 0.000 0.361 171 H C 0.746 176.114 175.328 0.066 0.000 1.169 171 H CA -0.578 55.497 56.048 0.044 0.000 1.198 171 H CB 1.193 30.975 29.762 0.032 0.000 1.700 171 H HN 0.464 nan 8.280 nan 0.000 0.542 172 G N -0.238 108.681 108.800 0.199 0.000 2.447 172 G HA2 0.446 4.409 3.960 0.006 0.000 0.269 172 G HA3 0.446 4.409 3.960 0.006 0.000 0.269 172 G C -0.165 174.823 174.900 0.146 0.000 1.455 172 G CA 0.165 45.361 45.100 0.159 0.000 1.061 172 G HN 0.862 nan 8.290 nan 0.000 0.545 173 G N -3.331 105.531 108.800 0.103 0.000 2.376 173 G HA2 0.453 4.417 3.960 0.006 0.000 0.302 173 G HA3 0.453 4.417 3.960 0.006 0.000 0.302 173 G C -1.014 173.808 174.900 -0.130 0.000 1.586 173 G CA -0.416 44.615 45.100 -0.116 0.000 0.907 173 G HN 0.655 nan 8.290 nan 0.000 0.655 174 T N 1.560 115.967 114.554 -0.246 0.000 2.749 174 T HA 0.584 4.937 4.350 0.006 0.000 0.287 174 T C -0.918 173.631 174.700 -0.251 0.000 0.970 174 T CA 0.140 62.167 62.100 -0.122 0.000 0.980 174 T CB 0.421 69.248 68.868 -0.068 0.000 0.924 174 T HN 0.327 nan 8.240 nan 0.000 0.456 175 Y N 2.262 122.552 120.300 -0.017 0.000 2.387 175 Y HA 0.649 5.202 4.550 0.005 0.000 0.336 175 Y C 0.906 176.770 175.900 -0.059 0.000 1.067 175 Y CA -1.004 57.076 58.100 -0.033 0.000 1.114 175 Y CB 1.456 39.888 38.460 -0.045 0.000 1.208 175 Y HN 0.380 nan 8.280 nan 0.000 0.458 176 R N 1.401 121.940 120.500 0.065 0.000 2.808 176 R HA 0.812 5.155 4.340 0.006 0.000 0.272 176 R C -1.516 174.704 176.300 -0.133 0.000 0.995 176 R CA -0.834 55.217 56.100 -0.083 0.000 0.917 176 R CB 1.937 32.160 30.300 -0.128 0.000 1.217 176 R HN 0.872 nan 8.270 nan 0.000 0.471 177 c N -0.394 118.000 118.600 -0.344 0.000 2.994 177 c HA 0.871 5.445 4.570 0.006 0.000 0.304 177 c C -1.349 172.439 174.090 -0.505 0.000 1.273 177 c CA -1.056 55.116 56.329 -0.261 0.000 1.537 177 c CB 0.834 43.263 42.510 -0.135 0.000 2.001 177 c HN 0.690 nan 8.230 nan 0.000 0.471 178 F N 0.779 120.674 119.950 -0.092 0.000 2.576 178 F HA 0.739 5.254 4.527 -0.019 0.000 0.313 178 F C 0.714 176.355 175.800 -0.265 0.000 1.078 178 F CA -0.131 57.769 58.000 -0.167 0.000 0.921 178 F CB 1.995 40.876 39.000 -0.198 0.000 1.232 178 F HN 1.086 nan 8.300 nan 0.000 0.459 179 G N 0.308 108.858 108.800 -0.415 0.000 2.412 179 G HA2 0.606 4.570 3.960 0.006 0.000 0.318 179 G HA3 0.606 4.570 3.960 0.006 0.000 0.318 179 G C -1.076 173.321 174.900 -0.838 0.000 1.146 179 G CA -0.549 43.854 45.100 -1.162 0.000 0.882 179 G HN 0.831 nan 8.290 nan 0.000 0.501 180 S N -0.449 114.874 115.700 -0.627 0.000 2.556 180 S HA 0.729 5.202 4.470 0.006 0.000 0.271 180 S C -1.238 173.138 174.600 -0.373 0.000 1.135 180 S CA -0.881 57.152 58.200 -0.278 0.000 0.858 180 S CB 1.414 64.641 63.200 0.045 0.000 1.114 180 S HN 0.343 nan 8.310 nan 0.000 0.468 181 F N 1.620 121.626 119.950 0.094 0.000 2.397 181 F HA 0.560 5.086 4.527 -0.002 0.000 0.331 181 F C 1.881 177.707 175.800 0.043 0.000 1.090 181 F CA -1.278 56.723 58.000 0.002 0.000 1.065 181 F CB 1.315 40.278 39.000 -0.061 0.000 1.184 181 F HN 0.864 nan 8.300 nan 0.000 0.499 182 R N 0.145 120.763 120.500 0.197 0.000 2.280 182 R HA -0.069 4.275 4.340 0.006 0.000 0.207 182 R C 0.704 177.082 176.300 0.130 0.000 1.043 182 R CA 1.603 57.775 56.100 0.121 0.000 1.006 182 R CB -0.578 29.766 30.300 0.073 0.000 0.885 182 R HN 0.681 nan 8.270 nan 0.000 0.467 183 D N 0.838 121.329 120.400 0.152 0.000 2.249 183 D HA -0.036 4.608 4.640 0.006 0.000 0.205 183 D C 0.367 176.770 176.300 0.171 0.000 0.962 183 D CA 0.684 54.763 54.000 0.132 0.000 0.860 183 D CB 0.222 41.080 40.800 0.097 0.000 0.955 183 D HN 0.328 nan 8.370 nan 0.000 0.505 184 A N 1.779 124.735 122.820 0.227 0.000 3.105 184 A HA 0.382 4.706 4.320 0.006 0.000 0.336 184 A C -1.780 175.971 177.584 0.279 0.000 1.042 184 A CA -1.080 51.118 52.037 0.269 0.000 0.851 184 A CB 1.011 20.199 19.000 0.313 0.000 1.068 184 A HN -0.105 nan 8.150 nan 0.000 0.477 185 P HA -0.157 nan 4.420 nan 0.000 0.221 185 P C 0.276 177.589 177.300 0.022 0.000 1.145 185 P CA 1.423 64.573 63.100 0.083 0.000 0.795 185 P CB -0.039 31.590 31.700 -0.118 0.000 0.775 186 Y N -0.182 120.211 120.300 0.155 0.000 2.485 186 Y HA 0.226 4.776 4.550 -0.000 0.000 0.260 186 Y C 0.643 176.454 175.900 -0.149 0.000 1.173 186 Y CA -0.223 57.843 58.100 -0.058 0.000 1.252 186 Y CB 0.067 38.491 38.460 -0.061 0.000 1.123 186 Y HN -0.026 nan 8.280 nan 0.000 0.524 187 E N -0.023 120.323 120.200 0.243 0.000 2.155 187 E HA 0.210 4.564 4.350 0.006 0.000 0.264 187 E C -1.317 175.629 176.600 0.577 0.000 0.886 187 E CA -0.625 55.935 56.400 0.266 0.000 0.752 187 E CB 1.070 30.951 29.700 0.302 0.000 1.133 187 E HN 0.084 nan 8.360 nan 0.000 0.414 188 W N 1.406 122.754 121.300 0.081 0.000 2.719 188 W HA 0.314 4.969 4.660 -0.008 0.000 0.352 188 W C 0.738 177.400 176.519 0.239 0.000 1.085 188 W CA -1.413 55.998 57.345 0.110 0.000 1.187 188 W CB 1.163 30.547 29.460 -0.127 0.000 1.417 188 W HN 0.456 nan 8.180 nan 0.000 0.557 189 S N 1.441 117.473 115.700 0.553 0.000 2.634 189 S HA 0.169 4.643 4.470 0.006 0.000 0.254 189 S C 0.341 175.181 174.600 0.400 0.000 1.299 189 S CA -0.408 58.083 58.200 0.485 0.000 0.974 189 S CB 0.159 63.525 63.200 0.276 0.000 1.001 189 S HN 0.422 nan 8.310 nan 0.000 0.584 190 N N 1.163 120.030 118.700 0.279 0.000 2.453 190 N HA 0.092 4.836 4.740 0.006 0.000 0.253 190 N C 0.023 175.586 175.510 0.088 0.000 1.252 190 N CA 0.166 53.336 53.050 0.200 0.000 0.917 190 N CB 0.899 39.461 38.487 0.126 0.000 1.117 190 N HN 0.715 nan 8.380 nan 0.000 0.442 191 S N 0.531 116.213 115.700 -0.030 0.000 2.568 191 S HA 0.065 4.538 4.470 0.006 0.000 0.282 191 S C 0.643 175.055 174.600 -0.313 0.000 1.338 191 S CA -0.705 57.166 58.200 -0.549 0.000 1.045 191 S CB 0.203 63.172 63.200 -0.385 0.000 0.873 191 S HN 0.560 nan 8.310 nan 0.000 0.516 192 S N 3.604 119.073 115.700 -0.384 0.000 2.596 192 S HA 0.179 4.652 4.470 0.006 0.000 0.260 192 S C -0.401 174.113 174.600 -0.143 0.000 1.336 192 S CA -0.651 57.430 58.200 -0.198 0.000 0.993 192 S CB 0.087 63.171 63.200 -0.193 0.000 0.923 192 S HN 0.761 nan 8.310 nan 0.000 0.567 193 D N 2.719 123.071 120.400 -0.079 0.000 2.458 193 D HA 0.266 4.909 4.640 0.006 0.000 0.243 193 D C -2.261 174.011 176.300 -0.047 0.000 1.146 193 D CA -0.859 53.111 54.000 -0.050 0.000 0.877 193 D CB 0.204 40.987 40.800 -0.027 0.000 1.176 193 D HN 0.380 nan 8.370 nan 0.000 0.461 194 P HA 0.098 nan 4.420 nan 0.000 0.267 194 P C -0.422 176.885 177.300 0.012 0.000 1.205 194 P CA -0.107 62.986 63.100 -0.012 0.000 0.765 194 P CB 0.519 32.214 31.700 -0.008 0.000 0.828 195 L N 4.368 125.619 121.223 0.048 0.000 2.322 195 L HA 0.557 4.900 4.340 0.006 0.000 0.281 195 L C -0.928 176.017 176.870 0.125 0.000 1.014 195 L CA -1.136 53.744 54.840 0.066 0.000 0.815 195 L CB 1.322 43.411 42.059 0.050 0.000 1.247 195 L HN 0.187 nan 8.230 nan 0.000 0.421 196 L N 6.058 127.335 121.223 0.090 0.000 2.280 196 L HA 0.509 4.852 4.340 0.006 0.000 0.287 196 L C -1.061 175.874 176.870 0.110 0.000 1.023 196 L CA -0.219 54.683 54.840 0.104 0.000 0.819 196 L CB 1.608 43.700 42.059 0.055 0.000 1.212 196 L HN 0.346 nan 8.230 nan 0.000 0.420 197 V N 4.405 124.424 119.914 0.175 0.000 2.406 197 V HA 0.445 4.568 4.120 0.006 0.000 0.272 197 V C 0.226 176.384 176.094 0.107 0.000 1.043 197 V CA -0.285 62.094 62.300 0.130 0.000 0.915 197 V CB 1.110 33.034 31.823 0.169 0.000 0.988 197 V HN 0.885 nan 8.190 nan 0.000 0.466 198 S N 4.240 119.979 115.700 0.065 0.000 2.442 198 S HA 0.578 5.052 4.470 0.006 0.000 0.297 198 S C -0.192 174.435 174.600 0.045 0.000 1.131 198 S CA -0.528 57.705 58.200 0.055 0.000 1.092 198 S CB 1.629 64.852 63.200 0.039 0.000 0.998 198 S HN 0.450 nan 8.310 nan 0.000 0.478 199 V N 3.626 123.570 119.914 0.049 0.000 2.539 199 V HA 0.632 4.756 4.120 0.006 0.000 0.292 199 V C 0.775 176.883 176.094 0.022 0.000 1.045 199 V CA -0.549 61.769 62.300 0.030 0.000 0.945 199 V CB 1.551 33.389 31.823 0.024 0.000 0.993 199 V HN 1.034 nan 8.190 nan 0.000 0.464 200 T N 0.000 114.560 114.554 0.010 0.000 3.816 200 T HA 0.000 4.354 4.350 0.006 0.000 0.228 200 T CA 0.000 62.105 62.100 0.008 0.000 1.349 200 T CB 0.000 68.872 68.868 0.007 0.000 0.612 200 T HN 0.000 nan 8.240 nan 0.000 0.658