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 2bmw_1_A DATA FIRST_RESID 9 DATA SEQUENCE DVPVNLYRPN APFIGKVISN EPLVKEGGIG IVQHIKFDLT GGNLKYIEGQ DATA SEQUENCE SIGIIPPGVD KNGKPEKLRL YSIASTRHGD DVDDKTISLC VRQLEYKHPE DATA SEQUENCE SGETVYGVCS TYLTHIEPGS EVKITGPVGK EMLLPDDPEA NVIMLAGGTG DATA SEQUENCE ITPMRTYLWR MFKDAERAAN PEYQFKGFSW LVFGVPTTPN ILYKEELEEI DATA SEQUENCE QQKYPDNFRL TYAISREQKN PQGGRMYIQD RVAEHADQLW QLIKNQKTHT DATA SEQUENCE YICGPPPMEE GIDAALSAAA AKEGVTWSDY QKDLKKAGRW HVETY 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 9 D HA 0.000 nan 4.640 nan 0.000 0.175 9 D C 0.000 176.285 176.300 -0.025 0.000 2.045 9 D CA 0.000 53.988 54.000 -0.020 0.000 0.868 9 D CB 0.000 40.790 40.800 -0.017 0.000 0.688 10 V N 4.282 124.184 119.914 -0.019 0.000 2.485 10 V HA 0.302 4.423 4.120 0.002 0.000 0.287 10 V C -1.805 174.281 176.094 -0.013 0.000 1.022 10 V CA -0.475 61.815 62.300 -0.018 0.000 1.067 10 V CB 0.500 32.319 31.823 -0.006 0.000 0.967 10 V HN 0.267 nan 8.190 nan 0.000 0.479 11 P HA 0.292 nan 4.420 nan 0.000 0.271 11 P C -0.824 176.482 177.300 0.009 0.000 1.216 11 P CA 0.121 63.217 63.100 -0.006 0.000 0.776 11 P CB 1.733 33.431 31.700 -0.003 0.000 0.881 12 V N 3.248 123.163 119.914 0.002 0.000 2.852 12 V HA 0.250 4.371 4.120 0.002 0.000 0.300 12 V C -0.797 175.295 176.094 -0.003 0.000 1.205 12 V CA -0.663 61.642 62.300 0.008 0.000 0.940 12 V CB 1.392 33.219 31.823 0.006 0.000 1.047 12 V HN 0.700 nan 8.190 nan 0.000 0.429 13 N N 4.526 123.232 118.700 0.009 0.000 2.705 13 N HA -0.189 4.553 4.740 0.002 0.000 0.255 13 N C 0.661 176.150 175.510 -0.034 0.000 1.008 13 N CA 1.262 54.315 53.050 0.004 0.000 0.742 13 N CB -0.782 37.704 38.487 -0.002 0.000 0.906 13 N HN 0.713 nan 8.380 nan 0.000 0.541 14 L N -1.558 119.640 121.223 -0.042 0.000 2.313 14 L HA -0.015 4.326 4.340 0.002 0.000 0.214 14 L C 0.159 176.767 176.870 -0.437 0.000 1.119 14 L CA 1.131 55.852 54.840 -0.197 0.000 0.809 14 L CB -0.027 41.948 42.059 -0.140 0.000 0.933 14 L HN 0.235 nan 8.230 nan 0.000 0.449 15 Y N -1.078 119.226 120.300 0.006 0.000 2.492 15 Y HA 0.520 5.071 4.550 0.002 0.000 0.346 15 Y C -0.103 175.807 175.900 0.018 0.000 0.997 15 Y CA -1.018 57.099 58.100 0.028 0.000 1.025 15 Y CB 1.480 39.979 38.460 0.065 0.000 1.263 15 Y HN -0.173 nan 8.280 nan 0.000 0.454 16 R N 2.458 123.053 120.500 0.158 0.000 2.892 16 R HA 0.404 4.745 4.340 0.002 0.000 0.265 16 R C -2.146 174.205 176.300 0.085 0.000 1.025 16 R CA -2.105 54.048 56.100 0.088 0.000 0.982 16 R CB 1.184 31.510 30.300 0.043 0.000 1.185 16 R HN 0.291 nan 8.270 nan 0.000 0.484 17 P HA -0.238 nan 4.420 nan 0.000 0.217 17 P C 0.574 177.894 177.300 0.032 0.000 1.151 17 P CA 1.399 64.519 63.100 0.034 0.000 0.849 17 P CB 0.065 31.776 31.700 0.018 0.000 0.787 18 N N -0.214 118.506 118.700 0.034 0.000 2.396 18 N HA -0.048 4.693 4.740 0.002 0.000 0.180 18 N C 0.391 175.925 175.510 0.041 0.000 1.028 18 N CA 1.125 54.193 53.050 0.029 0.000 0.893 18 N CB -0.104 38.396 38.487 0.022 0.000 0.967 18 N HN 0.009 nan 8.380 nan 0.000 0.440 19 A N 1.198 124.060 122.820 0.070 0.000 3.307 19 A HA 0.362 4.683 4.320 0.002 0.000 0.289 19 A C -2.685 175.004 177.584 0.176 0.000 1.138 19 A CA -1.030 51.068 52.037 0.101 0.000 0.860 19 A CB 0.768 19.828 19.000 0.101 0.000 1.318 19 A HN 0.128 nan 8.150 nan 0.000 0.551 20 P HA 0.266 nan 4.420 nan 0.000 0.272 20 P C -0.378 176.943 177.300 0.034 0.000 1.240 20 P CA -0.180 62.982 63.100 0.104 0.000 0.791 20 P CB 0.597 32.305 31.700 0.012 0.000 0.978 21 F N 1.896 121.627 119.950 -0.364 0.000 2.410 21 F HA 0.303 4.831 4.527 0.002 0.000 0.348 21 F C -0.034 175.575 175.800 -0.318 0.000 1.106 21 F CA -0.999 56.601 58.000 -0.667 0.000 1.163 21 F CB 0.178 38.398 39.000 -1.301 0.000 1.129 21 F HN 0.039 nan 8.300 nan 0.000 0.516 22 I N 6.656 126.569 120.570 -1.096 0.000 2.287 22 I HA 0.277 4.449 4.170 0.002 0.000 0.290 22 I C 0.725 176.125 176.117 -1.194 0.000 1.069 22 I CA -0.201 60.610 61.300 -0.815 0.000 1.237 22 I CB -0.174 37.567 38.000 -0.432 0.000 1.418 22 I HN 0.707 nan 8.210 nan 0.000 0.481 23 G N 6.109 114.407 108.800 -0.836 0.000 2.488 23 G HA2 0.582 4.543 3.960 0.002 0.000 0.318 23 G HA3 0.582 4.543 3.960 0.002 0.000 0.318 23 G C -0.438 174.408 174.900 -0.091 0.000 1.188 23 G CA -0.613 44.250 45.100 -0.395 0.000 0.944 23 G HN 0.465 nan 8.290 nan 0.000 0.495 24 K N -0.085 120.344 120.400 0.049 0.000 2.270 24 K HA 0.442 4.763 4.320 0.002 0.000 0.255 24 K C -0.704 175.952 176.600 0.093 0.000 0.936 24 K CA -0.714 55.606 56.287 0.056 0.000 0.809 24 K CB 2.728 35.239 32.500 0.018 0.000 1.131 24 K HN 0.217 nan 8.250 nan 0.000 0.427 25 V N 4.804 124.732 119.914 0.023 0.000 2.521 25 V HA 0.022 4.143 4.120 0.002 0.000 0.286 25 V C 1.324 177.339 176.094 -0.133 0.000 1.034 25 V CA 0.441 62.647 62.300 -0.158 0.000 1.045 25 V CB 0.453 32.146 31.823 -0.216 0.000 0.974 25 V HN 0.756 nan 8.190 nan 0.000 0.480 26 I N 2.910 123.376 120.570 -0.172 0.000 2.729 26 I HA 0.081 4.252 4.170 0.002 0.000 0.256 26 I C 0.880 176.930 176.117 -0.112 0.000 1.115 26 I CA 0.744 61.986 61.300 -0.097 0.000 1.446 26 I CB 0.506 38.473 38.000 -0.055 0.000 1.176 26 I HN 0.780 nan 8.210 nan 0.000 0.446 27 S N -0.024 115.573 115.700 -0.171 0.000 2.570 27 S HA 0.484 4.956 4.470 0.002 0.000 0.270 27 S C -0.946 173.536 174.600 -0.196 0.000 1.149 27 S CA -0.835 57.285 58.200 -0.134 0.000 0.837 27 S CB 2.397 65.561 63.200 -0.060 0.000 1.124 27 S HN 0.129 nan 8.310 nan 0.000 0.465 28 N N 1.141 119.757 118.700 -0.141 0.000 2.581 28 N HA 0.335 5.076 4.740 0.002 0.000 0.279 28 N C -1.779 173.684 175.510 -0.079 0.000 1.124 28 N CA -0.115 52.845 53.050 -0.150 0.000 0.833 28 N CB 1.356 39.737 38.487 -0.177 0.000 1.338 28 N HN 0.674 nan 8.380 nan 0.000 0.533 29 E N 2.539 122.719 120.200 -0.033 0.000 2.256 29 E HA 0.508 4.859 4.350 0.002 0.000 0.267 29 E C -2.525 174.066 176.600 -0.014 0.000 0.892 29 E CA -1.797 54.597 56.400 -0.010 0.000 0.775 29 E CB 2.247 31.960 29.700 0.022 0.000 1.207 29 E HN 0.429 nan 8.360 nan 0.000 0.420 30 P HA 0.201 nan 4.420 nan 0.000 0.276 30 P C 0.241 177.509 177.300 -0.053 0.000 1.230 30 P CA -0.097 62.978 63.100 -0.043 0.000 0.776 30 P CB 1.130 32.807 31.700 -0.039 0.000 0.888 31 L N 2.078 123.254 121.223 -0.079 0.000 2.575 31 L HA 0.152 4.493 4.340 0.002 0.000 0.228 31 L C 0.739 177.545 176.870 -0.108 0.000 1.075 31 L CA 0.130 54.886 54.840 -0.139 0.000 0.867 31 L CB 0.320 42.232 42.059 -0.246 0.000 1.097 31 L HN 0.104 nan 8.230 nan 0.000 0.485 32 V N 1.956 121.827 119.914 -0.071 0.000 2.408 32 V HA 0.129 4.250 4.120 0.002 0.000 0.267 32 V C 0.419 176.488 176.094 -0.042 0.000 1.047 32 V CA -0.493 61.775 62.300 -0.053 0.000 0.937 32 V CB 0.743 32.544 31.823 -0.037 0.000 0.999 32 V HN 0.175 nan 8.190 nan 0.000 0.472 33 K N 3.357 123.732 120.400 -0.041 0.000 2.118 33 K HA 0.261 4.582 4.320 0.002 0.000 0.240 33 K C 0.486 177.071 176.600 -0.025 0.000 1.035 33 K CA -0.583 55.686 56.287 -0.030 0.000 0.899 33 K CB 0.834 33.318 32.500 -0.027 0.000 1.085 33 K HN 0.884 nan 8.250 nan 0.000 0.498 34 E N -0.163 120.026 120.200 -0.018 0.000 2.608 34 E HA -0.026 4.325 4.350 0.002 0.000 0.259 34 E C 0.540 177.130 176.600 -0.016 0.000 0.951 34 E CA 0.418 56.809 56.400 -0.014 0.000 0.945 34 E CB -0.121 29.573 29.700 -0.010 0.000 0.916 34 E HN 0.781 nan 8.360 nan 0.000 0.477 35 G N 2.179 110.971 108.800 -0.013 0.000 2.176 35 G HA2 -0.240 3.721 3.960 0.002 0.000 0.253 35 G HA3 -0.240 3.721 3.960 0.002 0.000 0.253 35 G C 0.475 175.363 174.900 -0.021 0.000 0.979 35 G CA -0.170 44.921 45.100 -0.015 0.000 0.641 35 G HN 0.981 nan 8.290 nan 0.000 0.530 36 G N -0.672 108.114 108.800 -0.023 0.000 2.547 36 G HA2 0.623 4.584 3.960 0.002 0.000 0.291 36 G HA3 0.623 4.584 3.960 0.002 0.000 0.291 36 G C -0.059 174.833 174.900 -0.015 0.000 1.211 36 G CA -0.777 44.306 45.100 -0.028 0.000 0.950 36 G HN 0.617 nan 8.290 nan 0.000 0.504 37 I N 1.096 121.658 120.570 -0.013 0.000 2.336 37 I HA 0.536 4.708 4.170 0.002 0.000 0.292 37 I C 0.865 176.990 176.117 0.012 0.000 0.991 37 I CA 0.286 61.588 61.300 0.003 0.000 1.227 37 I CB 0.971 38.974 38.000 0.005 0.000 1.366 37 I HN 0.998 nan 8.210 nan 0.000 0.466 38 G N 6.349 115.164 108.800 0.025 0.000 2.728 38 G HA2 -0.162 3.799 3.960 0.002 0.000 0.294 38 G HA3 -0.162 3.799 3.960 0.002 0.000 0.294 38 G C -0.928 173.985 174.900 0.023 0.000 1.342 38 G CA -0.887 44.236 45.100 0.037 0.000 0.866 38 G HN 0.563 nan 8.290 nan 0.000 0.534 39 I N -0.138 120.447 120.570 0.024 0.000 2.466 39 I HA 0.547 4.719 4.170 0.002 0.000 0.289 39 I C -0.171 175.938 176.117 -0.012 0.000 1.026 39 I CA -1.040 60.254 61.300 -0.009 0.000 1.078 39 I CB 2.090 40.070 38.000 -0.033 0.000 1.249 39 I HN 0.429 nan 8.210 nan 0.000 0.429 40 V N 5.770 125.668 119.914 -0.027 0.000 2.569 40 V HA 0.409 4.530 4.120 0.002 0.000 0.301 40 V C -0.611 175.455 176.094 -0.048 0.000 1.044 40 V CA -0.714 61.573 62.300 -0.021 0.000 0.874 40 V CB 1.869 33.691 31.823 -0.003 0.000 1.002 40 V HN 0.596 nan 8.190 nan 0.000 0.424 41 Q N 1.870 121.637 119.800 -0.056 0.000 2.309 41 Q HA 0.481 4.822 4.340 0.002 0.000 0.264 41 Q C -1.006 174.983 176.000 -0.018 0.000 1.008 41 Q CA -0.786 54.981 55.803 -0.060 0.000 0.853 41 Q CB 2.769 31.435 28.738 -0.119 0.000 1.314 41 Q HN 0.848 nan 8.270 nan 0.000 0.448 42 H N 1.699 120.722 119.070 -0.078 0.000 2.594 42 H HA 0.490 5.047 4.556 0.002 0.000 0.304 42 H C -0.866 174.402 175.328 -0.101 0.000 1.068 42 H CA -0.163 55.866 56.048 -0.031 0.000 1.308 42 H CB 0.173 29.959 29.762 0.041 0.000 1.409 42 H HN 0.430 nan 8.280 nan 0.000 0.460 43 I N 5.065 125.398 120.570 -0.395 0.000 2.406 43 I HA 0.280 4.451 4.170 0.002 0.000 0.290 43 I C -0.377 175.377 176.117 -0.606 0.000 0.999 43 I CA -0.836 60.177 61.300 -0.478 0.000 1.124 43 I CB 1.678 39.377 38.000 -0.501 0.000 1.289 43 I HN 0.440 nan 8.210 nan 0.000 0.441 44 K N 6.170 126.232 120.400 -0.563 0.000 2.244 44 K HA 0.646 4.967 4.320 0.002 0.000 0.260 44 K C -1.606 174.683 176.600 -0.517 0.000 0.951 44 K CA -0.418 55.646 56.287 -0.372 0.000 0.826 44 K CB 1.182 33.611 32.500 -0.118 0.000 1.108 44 K HN 0.325 nan 8.250 nan 0.000 0.433 45 F N 1.337 121.256 119.950 -0.052 0.000 2.522 45 F HA 0.247 4.775 4.527 0.002 0.000 0.324 45 F C 0.286 176.108 175.800 0.036 0.000 1.077 45 F CA -1.008 56.981 58.000 -0.018 0.000 0.944 45 F CB 1.311 40.297 39.000 -0.023 0.000 1.175 45 F HN 0.436 nan 8.300 nan 0.000 0.468 46 D N 2.160 122.704 120.400 0.240 0.000 2.277 46 D HA 0.254 4.895 4.640 0.002 0.000 0.249 46 D C 0.350 176.827 176.300 0.295 0.000 1.134 46 D CA 0.156 54.275 54.000 0.197 0.000 0.863 46 D CB 1.121 42.003 40.800 0.137 0.000 1.143 46 D HN 0.544 nan 8.370 nan 0.000 0.458 47 L N 2.534 123.892 121.223 0.225 0.000 2.640 47 L HA 0.070 4.411 4.340 0.002 0.000 0.230 47 L C 1.090 178.028 176.870 0.113 0.000 1.123 47 L CA -0.053 54.875 54.840 0.145 0.000 0.900 47 L CB -0.060 41.990 42.059 -0.014 0.000 1.146 47 L HN 0.428 nan 8.230 nan 0.000 0.484 48 T N -1.720 112.933 114.554 0.165 0.000 2.940 48 T HA 0.327 4.678 4.350 0.002 0.000 0.309 48 T C 1.277 176.103 174.700 0.209 0.000 1.056 48 T CA 0.456 62.636 62.100 0.133 0.000 1.137 48 T CB 1.376 70.308 68.868 0.105 0.000 0.976 48 T HN 0.439 nan 8.240 nan 0.000 0.547 49 G N 1.264 110.159 108.800 0.159 0.000 2.194 49 G HA2 0.108 4.070 3.960 0.002 0.000 0.236 49 G HA3 0.108 4.070 3.960 0.002 0.000 0.236 49 G C 0.318 175.377 174.900 0.265 0.000 0.987 49 G CA -0.083 45.139 45.100 0.203 0.000 0.635 49 G HN 1.494 nan 8.290 nan 0.000 0.520 50 G N -0.490 108.392 108.800 0.137 0.000 2.798 50 G HA2 0.604 4.565 3.960 0.002 0.000 0.286 50 G HA3 0.604 4.565 3.960 0.002 0.000 0.286 50 G C 0.007 174.867 174.900 -0.067 0.000 1.389 50 G CA 0.349 45.451 45.100 0.003 0.000 0.894 50 G HN 0.839 nan 8.290 nan 0.000 0.488 51 N N -0.096 118.630 118.700 0.044 0.000 2.338 51 N HA 0.094 4.835 4.740 0.002 0.000 0.251 51 N C -0.087 175.439 175.510 0.027 0.000 1.199 51 N CA -0.439 52.617 53.050 0.010 0.000 0.879 51 N CB 0.438 38.924 38.487 -0.002 0.000 1.159 51 N HN 0.360 nan 8.380 nan 0.000 0.514 52 L N 0.847 122.070 121.223 0.000 0.000 2.477 52 L HA 0.204 4.546 4.340 0.002 0.000 0.272 52 L C -0.309 176.600 176.870 0.064 0.000 1.157 52 L CA 0.216 55.088 54.840 0.054 0.000 0.889 52 L CB 0.324 42.315 42.059 -0.113 0.000 1.158 52 L HN 0.087 nan 8.230 nan 0.000 0.473 53 K N 4.711 125.169 120.400 0.096 0.000 2.395 53 K HA 0.620 4.941 4.320 0.002 0.000 0.247 53 K C -1.689 175.003 176.600 0.155 0.000 0.973 53 K CA -0.669 55.652 56.287 0.056 0.000 0.828 53 K CB 2.483 34.957 32.500 -0.043 0.000 1.272 53 K HN 0.513 nan 8.250 nan 0.000 0.439 54 Y N -1.230 119.028 120.300 -0.069 0.000 2.750 54 Y HA 0.632 5.183 4.550 0.002 0.000 0.335 54 Y C -1.162 174.679 175.900 -0.099 0.000 1.252 54 Y CA -1.492 56.565 58.100 -0.071 0.000 1.064 54 Y CB 0.676 39.098 38.460 -0.064 0.000 1.321 54 Y HN 0.549 nan 8.280 nan 0.000 0.451 55 I N -1.498 119.084 120.570 0.020 0.000 3.239 55 I HA 0.738 4.909 4.170 0.002 0.000 0.314 55 I C -1.033 175.099 176.117 0.024 0.000 1.126 55 I CA -1.594 59.650 61.300 -0.094 0.000 0.973 55 I CB 2.161 40.093 38.000 -0.114 0.000 1.252 55 I HN 0.562 nan 8.210 nan 0.000 0.463 56 E N 1.705 121.877 120.200 -0.046 0.000 2.452 56 E HA 0.398 4.749 4.350 0.002 0.000 0.261 56 E C 0.838 177.473 176.600 0.058 0.000 0.987 56 E CA 1.427 57.819 56.400 -0.014 0.000 0.926 56 E CB 0.295 29.985 29.700 -0.017 0.000 0.934 56 E HN 0.996 nan 8.360 nan 0.000 0.452 57 G N 2.068 110.865 108.800 -0.005 0.000 2.213 57 G HA2 -0.291 3.670 3.960 0.002 0.000 0.236 57 G HA3 -0.291 3.670 3.960 0.002 0.000 0.236 57 G C 0.269 175.190 174.900 0.036 0.000 0.991 57 G CA 0.011 45.145 45.100 0.056 0.000 0.629 57 G HN 0.453 nan 8.290 nan 0.000 0.517 58 Q N 0.218 120.033 119.800 0.026 0.000 2.237 58 Q HA 0.702 5.043 4.340 0.002 0.000 0.219 58 Q C -0.049 175.934 176.000 -0.029 0.000 0.999 58 Q CA 0.132 55.946 55.803 0.019 0.000 0.959 58 Q CB 1.162 29.928 28.738 0.046 0.000 1.173 58 Q HN 0.308 nan 8.270 nan 0.000 0.527 59 S N -0.096 115.582 115.700 -0.037 0.000 2.671 59 S HA 0.742 5.213 4.470 0.002 0.000 0.299 59 S C -0.675 173.879 174.600 -0.077 0.000 1.116 59 S CA -0.776 57.383 58.200 -0.067 0.000 0.912 59 S CB 1.134 64.292 63.200 -0.070 0.000 1.130 59 S HN 0.547 nan 8.310 nan 0.000 0.501 60 I N -1.716 118.805 120.570 -0.083 0.000 2.969 60 I HA 0.931 5.102 4.170 0.002 0.000 0.307 60 I C -0.038 176.057 176.117 -0.038 0.000 1.149 60 I CA -1.171 60.081 61.300 -0.081 0.000 1.008 60 I CB 1.787 39.696 38.000 -0.152 0.000 1.232 60 I HN 0.678 nan 8.210 nan 0.000 0.435 61 G N 4.111 112.893 108.800 -0.030 0.000 2.389 61 G HA2 0.689 4.650 3.960 0.002 0.000 0.317 61 G HA3 0.689 4.650 3.960 0.002 0.000 0.317 61 G C -0.776 174.130 174.900 0.009 0.000 1.137 61 G CA -0.558 44.541 45.100 -0.002 0.000 0.870 61 G HN 0.439 nan 8.290 nan 0.000 0.496 62 I N 1.805 122.424 120.570 0.082 0.000 2.466 62 I HA 0.328 4.499 4.170 0.002 0.000 0.289 62 I C -0.394 175.774 176.117 0.085 0.000 1.026 62 I CA -0.704 60.638 61.300 0.070 0.000 1.078 62 I CB 1.811 39.886 38.000 0.126 0.000 1.249 62 I HN 0.320 nan 8.210 nan 0.000 0.429 63 I N 8.335 128.925 120.570 0.034 0.000 2.306 63 I HA 0.255 4.426 4.170 0.002 0.000 0.288 63 I C -2.012 174.071 176.117 -0.057 0.000 1.036 63 I CA -1.619 59.679 61.300 -0.002 0.000 1.221 63 I CB 1.449 39.436 38.000 -0.022 0.000 1.385 63 I HN 0.252 nan 8.210 nan 0.000 0.472 64 P HA 0.284 nan 4.420 nan 0.000 0.277 64 P C -2.615 174.456 177.300 -0.382 0.000 1.240 64 P CA -1.408 61.435 63.100 -0.428 0.000 0.798 64 P CB 0.356 31.888 31.700 -0.280 0.000 0.979 65 P HA 0.307 nan 4.420 nan 0.000 0.276 65 P C 0.330 177.512 177.300 -0.196 0.000 1.261 65 P CA 0.544 63.474 63.100 -0.284 0.000 0.800 65 P CB 0.264 31.805 31.700 -0.265 0.000 1.066 66 G N -1.181 107.550 108.800 -0.116 0.000 2.685 66 G HA2 0.095 4.056 3.960 0.002 0.000 0.387 66 G HA3 0.095 4.056 3.960 0.002 0.000 0.387 66 G C -0.697 174.170 174.900 -0.055 0.000 1.324 66 G CA -0.305 44.750 45.100 -0.075 0.000 0.878 66 G HN 0.738 nan 8.290 nan 0.000 0.527 67 V N -2.078 117.815 119.914 -0.034 0.000 2.960 67 V HA 0.885 5.006 4.120 0.002 0.000 0.315 67 V C 0.330 176.417 176.094 -0.011 0.000 1.087 67 V CA 0.058 62.345 62.300 -0.022 0.000 0.982 67 V CB 1.790 33.604 31.823 -0.015 0.000 1.039 67 V HN 1.449 nan 8.190 nan 0.000 0.437 68 D N 1.461 121.858 120.400 -0.004 0.000 2.447 68 D HA 0.187 4.828 4.640 0.002 0.000 0.265 68 D C 1.063 177.368 176.300 0.008 0.000 1.250 68 D CA -0.133 53.871 54.000 0.006 0.000 1.046 68 D CB 0.461 41.267 40.800 0.010 0.000 1.095 68 D HN 0.794 nan 8.370 nan 0.000 0.555 69 K N -0.934 119.475 120.400 0.015 0.000 2.360 69 K HA -0.092 4.229 4.320 0.002 0.000 0.201 69 K C 0.471 177.077 176.600 0.010 0.000 1.046 69 K CA 0.852 57.147 56.287 0.014 0.000 0.945 69 K CB -0.369 32.143 32.500 0.020 0.000 0.750 69 K HN 0.186 nan 8.250 nan 0.000 0.464 70 N N 0.543 119.248 118.700 0.008 0.000 2.336 70 N HA 0.043 4.784 4.740 0.002 0.000 0.189 70 N C 0.733 176.245 175.510 0.003 0.000 1.113 70 N CA 0.863 53.916 53.050 0.006 0.000 0.858 70 N CB 1.100 39.591 38.487 0.006 0.000 0.970 70 N HN 0.555 nan 8.380 nan 0.000 0.471 71 G N 0.795 109.596 108.800 0.001 0.000 2.179 71 G HA2 -0.254 3.708 3.960 0.002 0.000 0.260 71 G HA3 -0.254 3.708 3.960 0.002 0.000 0.260 71 G C 0.034 174.931 174.900 -0.005 0.000 0.977 71 G CA 0.177 45.276 45.100 -0.002 0.000 0.641 71 G HN 0.146 nan 8.290 nan 0.000 0.533 72 K N 0.695 121.093 120.400 -0.004 0.000 2.110 72 K HA 0.509 4.830 4.320 0.002 0.000 0.263 72 K C -2.452 174.142 176.600 -0.011 0.000 0.975 72 K CA -2.383 53.900 56.287 -0.006 0.000 0.895 72 K CB 1.008 33.506 32.500 -0.004 0.000 1.060 72 K HN 0.003 nan 8.250 nan 0.000 0.448 73 P HA -0.046 nan 4.420 nan 0.000 0.265 73 P C -0.248 177.039 177.300 -0.021 0.000 1.187 73 P CA 0.288 63.374 63.100 -0.022 0.000 0.766 73 P CB 0.455 32.142 31.700 -0.022 0.000 0.820 74 E N 2.932 123.114 120.200 -0.031 0.000 2.392 74 E HA 0.070 4.421 4.350 0.002 0.000 0.264 74 E C 0.316 176.904 176.600 -0.021 0.000 1.024 74 E CA 0.111 56.496 56.400 -0.025 0.000 0.903 74 E CB 0.491 30.167 29.700 -0.040 0.000 0.963 74 E HN 0.262 nan 8.360 nan 0.000 0.432 75 K N 1.348 121.742 120.400 -0.010 0.000 2.098 75 K HA 0.266 4.587 4.320 0.002 0.000 0.244 75 K C 0.395 176.993 176.600 -0.004 0.000 1.014 75 K CA -0.784 55.498 56.287 -0.008 0.000 0.917 75 K CB 0.368 32.864 32.500 -0.007 0.000 1.072 75 K HN 0.332 nan 8.250 nan 0.000 0.477 76 L N -0.584 120.637 121.223 -0.004 0.000 2.467 76 L HA 0.383 4.724 4.340 0.002 0.000 0.270 76 L C -0.161 176.702 176.870 -0.012 0.000 1.205 76 L CA 0.062 54.904 54.840 0.003 0.000 0.828 76 L CB 0.158 42.216 42.059 -0.002 0.000 1.101 76 L HN 0.293 nan 8.230 nan 0.000 0.479 77 R N 2.130 122.631 120.500 0.001 0.000 2.599 77 R HA 0.705 5.046 4.340 0.002 0.000 0.295 77 R C -1.058 175.101 176.300 -0.235 0.000 0.963 77 R CA -0.559 55.471 56.100 -0.115 0.000 0.883 77 R CB 1.610 31.879 30.300 -0.052 0.000 1.171 77 R HN 0.736 nan 8.270 nan 0.000 0.450 78 L N 3.430 124.415 121.223 -0.398 0.000 2.350 78 L HA 0.468 4.809 4.340 0.002 0.000 0.275 78 L C -0.801 175.616 176.870 -0.755 0.000 1.099 78 L CA -0.410 54.200 54.840 -0.383 0.000 0.808 78 L CB 0.586 42.487 42.059 -0.262 0.000 1.149 78 L HN 0.527 nan 8.230 nan 0.000 0.442 79 Y N 0.181 120.386 120.300 -0.159 0.000 2.421 79 Y HA 0.247 4.798 4.550 0.002 0.000 0.339 79 Y C 0.262 176.066 175.900 -0.161 0.000 0.996 79 Y CA -0.732 57.263 58.100 -0.175 0.000 1.046 79 Y CB 2.127 40.510 38.460 -0.128 0.000 1.226 79 Y HN 0.458 nan 8.280 nan 0.000 0.445 80 S N 3.591 119.268 115.700 -0.039 0.000 2.549 80 S HA 0.277 4.748 4.470 0.002 0.000 0.286 80 S C 0.128 174.690 174.600 -0.064 0.000 1.314 80 S CA -0.403 57.765 58.200 -0.054 0.000 1.062 80 S CB 0.066 63.245 63.200 -0.036 0.000 0.865 80 S HN 0.416 nan 8.310 nan 0.000 0.498 81 I N 2.315 122.816 120.570 -0.116 0.000 2.556 81 I HA 0.104 4.276 4.170 0.002 0.000 0.284 81 I C 1.163 177.177 176.117 -0.171 0.000 1.114 81 I CA -0.187 61.011 61.300 -0.170 0.000 1.418 81 I CB 0.828 38.688 38.000 -0.233 0.000 1.394 81 I HN 0.808 nan 8.210 nan 0.000 0.552 82 A N 4.524 127.244 122.820 -0.167 0.000 2.169 82 A HA 0.107 4.428 4.320 0.002 0.000 0.210 82 A C 0.958 178.387 177.584 -0.259 0.000 1.168 82 A CA 0.248 52.160 52.037 -0.209 0.000 0.813 82 A CB -0.094 18.838 19.000 -0.112 0.000 0.861 82 A HN 0.722 nan 8.150 nan 0.000 0.481 83 S N -0.273 115.349 115.700 -0.130 0.000 2.690 83 S HA 0.543 5.014 4.470 0.002 0.000 0.291 83 S C 0.339 174.970 174.600 0.053 0.000 1.138 83 S CA 0.108 58.286 58.200 -0.036 0.000 1.013 83 S CB 0.947 64.208 63.200 0.101 0.000 1.053 83 S HN 0.569 nan 8.310 nan 0.000 0.539 84 T N -1.304 113.276 114.554 0.043 0.000 2.754 84 T HA 0.239 4.590 4.350 0.002 0.000 0.286 84 T C 1.491 176.138 174.700 -0.089 0.000 0.997 84 T CA -0.446 61.645 62.100 -0.014 0.000 0.982 84 T CB 0.234 69.104 68.868 0.003 0.000 1.027 84 T HN 0.880 nan 8.240 nan 0.000 0.529 85 R N 0.144 120.394 120.500 -0.416 0.000 2.170 85 R HA -0.164 4.178 4.340 0.002 0.000 0.242 85 R C 1.458 177.337 176.300 -0.701 0.000 1.145 85 R CA 1.662 57.232 56.100 -0.882 0.000 0.984 85 R CB -0.829 29.003 30.300 -0.781 0.000 0.869 85 R HN 0.739 nan 8.270 nan 0.000 0.455 86 H N 0.444 119.404 119.070 -0.183 0.000 2.548 86 H HA 0.252 4.810 4.556 0.002 0.000 0.265 86 H C 1.051 176.388 175.328 0.014 0.000 0.969 86 H CA 0.795 56.795 56.048 -0.081 0.000 1.155 86 H CB 0.266 30.006 29.762 -0.035 0.000 1.394 86 H HN 0.526 nan 8.280 nan 0.000 0.570 87 G N 1.273 110.174 108.800 0.168 0.000 2.758 87 G HA2 -0.235 3.726 3.960 0.002 0.000 0.686 87 G HA3 -0.235 3.726 3.960 0.002 0.000 0.686 87 G C 0.145 175.161 174.900 0.193 0.000 1.389 87 G CA -0.124 45.100 45.100 0.207 0.000 0.845 87 G HN 0.201 nan 8.290 nan 0.000 0.572 88 D N 0.044 120.558 120.400 0.191 0.000 2.265 88 D HA -0.044 4.597 4.640 0.002 0.000 0.208 88 D C 1.585 177.986 176.300 0.167 0.000 0.977 88 D CA 1.572 55.699 54.000 0.212 0.000 0.871 88 D CB 0.075 41.013 40.800 0.230 0.000 0.925 88 D HN 0.538 nan 8.370 nan 0.000 0.485 89 D N -0.034 120.445 120.400 0.131 0.000 2.340 89 D HA 0.024 4.665 4.640 0.002 0.000 0.217 89 D C 0.523 176.867 176.300 0.072 0.000 1.081 89 D CA -0.029 54.025 54.000 0.090 0.000 0.842 89 D CB 1.267 42.112 40.800 0.074 0.000 0.934 89 D HN -0.122 nan 8.370 nan 0.000 0.511 90 V N 2.441 122.415 119.914 0.100 0.000 5.616 90 V HA -0.266 3.855 4.120 0.002 0.000 0.301 90 V C 0.488 176.591 176.094 0.014 0.000 0.564 90 V CA 1.510 63.848 62.300 0.065 0.000 0.653 90 V CB -1.860 29.961 31.823 -0.002 0.000 0.372 90 V HN 0.373 nan 8.190 nan 0.000 1.029 91 D N -1.992 118.443 120.400 0.058 0.000 2.500 91 D HA 0.170 4.811 4.640 0.002 0.000 0.217 91 D C 0.486 176.820 176.300 0.058 0.000 1.159 91 D CA 0.326 54.349 54.000 0.038 0.000 0.828 91 D CB 0.168 40.993 40.800 0.042 0.000 1.039 91 D HN 0.484 nan 8.370 nan 0.000 0.512 92 D N 0.563 121.022 120.400 0.097 0.000 2.911 92 D HA -0.189 4.452 4.640 0.002 0.000 0.227 92 D C 0.562 176.902 176.300 0.067 0.000 1.164 92 D CA 0.726 54.776 54.000 0.083 0.000 0.782 92 D CB -0.866 39.980 40.800 0.076 0.000 1.094 92 D HN 0.483 nan 8.370 nan 0.000 0.425 93 K N -0.688 119.764 120.400 0.085 0.000 2.402 93 K HA 0.089 4.410 4.320 0.002 0.000 0.203 93 K C 0.972 177.641 176.600 0.115 0.000 1.077 93 K CA 0.591 56.929 56.287 0.085 0.000 1.051 93 K CB 1.247 33.790 32.500 0.073 0.000 0.907 93 K HN 0.364 nan 8.250 nan 0.000 0.554 94 T N -2.217 112.426 114.554 0.148 0.000 2.804 94 T HA 0.655 5.006 4.350 0.002 0.000 0.290 94 T C -1.078 173.759 174.700 0.229 0.000 1.099 94 T CA -0.795 61.408 62.100 0.171 0.000 1.011 94 T CB 1.872 70.822 68.868 0.138 0.000 1.291 94 T HN 0.036 nan 8.240 nan 0.000 0.523 95 I N 0.177 120.855 120.570 0.179 0.000 2.752 95 I HA 0.632 4.803 4.170 0.002 0.000 0.295 95 I C -1.350 174.825 176.117 0.097 0.000 1.219 95 I CA -0.432 60.911 61.300 0.072 0.000 1.030 95 I CB 2.227 40.110 38.000 -0.195 0.000 1.259 95 I HN 0.872 nan 8.210 nan 0.000 0.423 96 S N 6.278 121.971 115.700 -0.013 0.000 2.599 96 S HA 0.767 5.238 4.470 0.002 0.000 0.294 96 S C -0.975 173.537 174.600 -0.146 0.000 1.094 96 S CA -0.663 57.471 58.200 -0.110 0.000 0.931 96 S CB 2.079 65.129 63.200 -0.251 0.000 1.093 96 S HN 0.438 nan 8.310 nan 0.000 0.488 97 L N 0.721 121.829 121.223 -0.192 0.000 2.350 97 L HA 0.653 4.995 4.340 0.002 0.000 0.260 97 L C -0.986 175.785 176.870 -0.165 0.000 1.015 97 L CA -0.800 53.966 54.840 -0.124 0.000 0.821 97 L CB 2.036 44.071 42.059 -0.040 0.000 1.370 97 L HN 0.732 nan 8.230 nan 0.000 0.416 98 C N 2.727 122.012 119.300 -0.024 0.000 2.362 98 C HA 0.684 5.145 4.460 0.002 0.000 0.309 98 C C -0.439 174.585 174.990 0.057 0.000 1.110 98 C CA -0.346 58.717 59.018 0.075 0.000 1.485 98 C CB -0.130 27.733 27.740 0.205 0.000 1.949 98 C HN 0.471 nan 8.230 nan 0.000 0.419 99 V N 7.015 126.920 119.914 -0.015 0.000 2.384 99 V HA 0.527 4.648 4.120 0.002 0.000 0.287 99 V C 0.272 176.377 176.094 0.019 0.000 1.020 99 V CA -0.487 61.801 62.300 -0.020 0.000 0.850 99 V CB 1.352 33.053 31.823 -0.203 0.000 0.987 99 V HN 0.809 nan 8.190 nan 0.000 0.436 100 R N 3.874 124.433 120.500 0.098 0.000 2.349 100 R HA 0.349 4.690 4.340 0.002 0.000 0.299 100 R C -0.050 176.307 176.300 0.096 0.000 1.027 100 R CA -0.496 55.659 56.100 0.092 0.000 0.958 100 R CB 1.006 31.387 30.300 0.136 0.000 1.047 100 R HN 0.838 nan 8.270 nan 0.000 0.468 101 Q N 4.469 124.308 119.800 0.064 0.000 2.296 101 Q HA 0.079 4.420 4.340 0.002 0.000 0.263 101 Q C -0.819 175.282 176.000 0.168 0.000 1.026 101 Q CA -0.485 55.374 55.803 0.094 0.000 0.912 101 Q CB 0.810 29.579 28.738 0.051 0.000 1.198 101 Q HN 0.498 nan 8.270 nan 0.000 0.407 102 L N 5.431 126.778 121.223 0.207 0.000 2.360 102 L HA 0.197 4.539 4.340 0.002 0.000 0.276 102 L C -0.870 176.158 176.870 0.264 0.000 1.121 102 L CA 0.737 55.718 54.840 0.235 0.000 0.845 102 L CB 0.505 42.713 42.059 0.247 0.000 1.143 102 L HN 0.743 nan 8.230 nan 0.000 0.452 103 E N 4.351 124.685 120.200 0.222 0.000 2.352 103 E HA 0.561 4.912 4.350 0.002 0.000 0.280 103 E C -1.713 174.947 176.600 0.100 0.000 0.930 103 E CA -0.838 55.581 56.400 0.032 0.000 0.765 103 E CB 1.363 31.063 29.700 -0.000 0.000 1.219 103 E HN 0.538 nan 8.360 nan 0.000 0.434 104 Y N -0.538 119.669 120.300 -0.154 0.000 2.900 104 Y HA 0.457 5.008 4.550 0.002 0.000 0.318 104 Y C -0.092 175.684 175.900 -0.206 0.000 1.457 104 Y CA -1.610 56.409 58.100 -0.136 0.000 1.082 104 Y CB 0.157 38.571 38.460 -0.078 0.000 1.419 104 Y HN 0.662 nan 8.280 nan 0.000 0.459 105 K N 0.064 120.497 120.400 0.054 0.000 2.336 105 K HA -0.104 4.218 4.320 0.002 0.000 0.262 105 K C -0.018 176.453 176.600 -0.216 0.000 0.989 105 K CA 0.884 57.094 56.287 -0.128 0.000 0.853 105 K CB 0.124 32.640 32.500 0.026 0.000 0.989 105 K HN 0.840 nan 8.250 nan 0.000 0.535 106 H N -0.227 118.845 119.070 0.003 0.000 2.399 106 H HA 0.027 4.584 4.556 0.002 0.000 0.300 106 H C -1.200 174.134 175.328 0.010 0.000 1.048 106 H CA 0.290 56.326 56.048 -0.020 0.000 1.370 106 H CB -1.230 28.522 29.762 -0.016 0.000 1.428 106 H HN 0.575 nan 8.280 nan 0.000 0.534 107 P HA 0.011 nan 4.420 nan 0.000 0.238 107 P C -0.376 176.990 177.300 0.111 0.000 1.649 107 P CA 0.846 64.011 63.100 0.107 0.000 0.960 107 P CB -0.301 31.451 31.700 0.087 0.000 1.911 108 E N -0.178 120.090 120.200 0.113 0.000 3.844 108 E HA 0.107 4.458 4.350 0.002 0.000 0.260 108 E C -0.669 175.980 176.600 0.083 0.000 1.163 108 E CA -0.424 56.060 56.400 0.139 0.000 1.261 108 E CB 0.217 30.109 29.700 0.320 0.000 1.261 108 E HN 0.056 nan 8.360 nan 0.000 0.399 109 S N 0.159 115.894 115.700 0.058 0.000 3.471 109 S HA 0.018 4.490 4.470 0.002 0.000 0.577 109 S C 0.624 175.236 174.600 0.020 0.000 0.626 109 S CA 1.042 59.265 58.200 0.037 0.000 1.399 109 S CB -0.973 62.250 63.200 0.039 0.000 0.984 109 S HN 1.042 nan 8.310 nan 0.000 0.905 110 G N 2.504 111.317 108.800 0.020 0.000 2.464 110 G HA2 -0.142 3.819 3.960 0.002 0.000 0.216 110 G HA3 -0.142 3.819 3.960 0.002 0.000 0.216 110 G C 0.029 174.948 174.900 0.031 0.000 1.186 110 G CA 0.848 45.956 45.100 0.013 0.000 1.010 110 G HN 0.759 nan 8.290 nan 0.000 0.585 111 E N -1.326 118.897 120.200 0.039 0.000 2.645 111 E HA 0.341 4.693 4.350 0.002 0.000 0.198 111 E C 0.480 177.163 176.600 0.138 0.000 1.091 111 E CA 0.618 57.111 56.400 0.154 0.000 1.096 111 E CB 0.543 30.291 29.700 0.080 0.000 2.013 111 E HN 0.501 nan 8.360 nan 0.000 0.537 112 T N 1.532 116.064 114.554 -0.035 0.000 2.837 112 T HA 0.476 4.827 4.350 0.002 0.000 0.285 112 T C -0.801 173.640 174.700 -0.431 0.000 0.984 112 T CA -0.521 61.407 62.100 -0.285 0.000 1.049 112 T CB 1.709 70.397 68.868 -0.301 0.000 0.947 112 T HN 0.004 nan 8.240 nan 0.000 0.472 113 V N 3.864 123.358 119.914 -0.700 0.000 2.487 113 V HA 0.454 4.575 4.120 0.002 0.000 0.298 113 V C -1.292 174.370 176.094 -0.720 0.000 1.028 113 V CA -0.949 60.934 62.300 -0.696 0.000 0.860 113 V CB 1.142 32.373 31.823 -0.987 0.000 0.991 113 V HN 0.781 nan 8.190 nan 0.000 0.427 114 Y N 1.847 122.060 120.300 -0.145 0.000 2.341 114 Y HA 0.651 5.203 4.550 0.003 0.000 0.338 114 Y C 0.974 176.908 175.900 0.057 0.000 0.965 114 Y CA -0.604 57.484 58.100 -0.019 0.000 1.108 114 Y CB 1.833 40.308 38.460 0.025 0.000 1.180 114 Y HN 0.773 nan 8.280 nan 0.000 0.458 115 G N 1.745 110.712 108.800 0.279 0.000 2.353 115 G HA2 0.233 4.194 3.960 0.002 0.000 0.239 115 G HA3 0.233 4.194 3.960 0.002 0.000 0.239 115 G C 0.797 175.827 174.900 0.217 0.000 1.295 115 G CA -0.381 44.866 45.100 0.245 0.000 0.884 115 G HN 0.637 nan 8.290 nan 0.000 0.537 116 V N 2.187 122.206 119.914 0.175 0.000 2.223 116 V HA -0.246 3.876 4.120 0.002 0.000 0.244 116 V C 2.934 179.136 176.094 0.181 0.000 1.045 116 V CA 2.220 64.609 62.300 0.148 0.000 1.000 116 V CB -0.904 30.976 31.823 0.095 0.000 0.635 116 V HN 0.891 nan 8.190 nan 0.000 0.445 117 C N 0.696 120.113 119.300 0.195 0.000 2.446 117 C HA -0.100 4.361 4.460 0.002 0.000 0.277 117 C C 3.368 178.526 174.990 0.280 0.000 1.275 117 C CA 1.347 60.527 59.018 0.270 0.000 1.727 117 C CB -1.056 26.859 27.740 0.292 0.000 2.010 117 C HN 0.800 nan 8.230 nan 0.000 0.486 118 S N -0.737 115.112 115.700 0.248 0.000 2.402 118 S HA -0.142 4.329 4.470 0.002 0.000 0.229 118 S C 1.610 176.268 174.600 0.096 0.000 1.021 118 S CA 2.080 60.377 58.200 0.162 0.000 0.974 118 S CB -0.911 62.410 63.200 0.203 0.000 0.800 118 S HN 0.651 nan 8.310 nan 0.000 0.484 119 T N 1.030 115.681 114.554 0.161 0.000 2.857 119 T HA 0.005 4.356 4.350 0.002 0.000 0.266 119 T C 1.420 176.241 174.700 0.201 0.000 1.048 119 T CA 1.247 63.445 62.100 0.163 0.000 1.139 119 T CB -0.540 68.444 68.868 0.192 0.000 0.874 119 T HN 0.602 nan 8.240 nan 0.000 0.455 120 Y N 1.998 122.344 120.300 0.076 0.000 2.145 120 Y HA -0.071 4.480 4.550 0.002 0.000 0.286 120 Y C 1.885 177.800 175.900 0.024 0.000 1.145 120 Y CA 1.079 59.212 58.100 0.056 0.000 1.148 120 Y CB -0.701 37.784 38.460 0.042 0.000 0.981 120 Y HN 0.117 nan 8.280 nan 0.000 0.507 121 L N -0.140 120.946 121.223 -0.229 0.000 2.027 121 L HA -0.203 4.139 4.340 0.002 0.000 0.206 121 L C 2.641 179.335 176.870 -0.293 0.000 1.074 121 L CA 2.074 56.691 54.840 -0.371 0.000 0.745 121 L CB -1.100 40.790 42.059 -0.282 0.000 0.898 121 L HN 0.407 nan 8.230 nan 0.000 0.433 122 T N -4.461 109.941 114.554 -0.253 0.000 2.929 122 T HA -0.190 4.161 4.350 0.002 0.000 0.271 122 T C 1.476 175.923 174.700 -0.422 0.000 1.085 122 T CA 1.052 62.951 62.100 -0.335 0.000 1.125 122 T CB -0.354 68.287 68.868 -0.377 0.000 0.874 122 T HN 0.359 nan 8.240 nan 0.000 0.494 123 H N -0.426 118.562 119.070 -0.137 0.000 2.652 123 H HA 0.468 5.026 4.556 0.002 0.000 0.274 123 H C 0.652 175.894 175.328 -0.144 0.000 1.021 123 H CA -0.763 55.213 56.048 -0.120 0.000 1.187 123 H CB 0.188 29.894 29.762 -0.093 0.000 1.505 123 H HN 0.404 nan 8.280 nan 0.000 0.530 124 I N 2.305 122.787 120.570 -0.146 0.000 2.692 124 I HA -0.067 4.104 4.170 0.002 0.000 0.284 124 I C 0.167 176.204 176.117 -0.133 0.000 1.159 124 I CA 0.065 61.248 61.300 -0.196 0.000 1.423 124 I CB 0.594 38.374 38.000 -0.366 0.000 1.380 124 I HN -0.017 nan 8.210 nan 0.000 0.580 125 E N 8.002 128.146 120.200 -0.093 0.000 2.242 125 E HA 0.373 4.724 4.350 0.002 0.000 0.275 125 E C -2.293 174.256 176.600 -0.084 0.000 1.002 125 E CA -1.958 54.398 56.400 -0.073 0.000 0.841 125 E CB 0.929 30.605 29.700 -0.040 0.000 1.109 125 E HN 0.363 nan 8.360 nan 0.000 0.394 126 P HA 0.029 nan 4.420 nan 0.000 0.266 126 P C 0.705 177.973 177.300 -0.053 0.000 1.195 126 P CA 0.976 64.027 63.100 -0.083 0.000 0.768 126 P CB 0.479 32.137 31.700 -0.069 0.000 0.838 127 G N 1.221 109.993 108.800 -0.046 0.000 2.234 127 G HA2 -0.225 3.736 3.960 0.002 0.000 0.235 127 G HA3 -0.225 3.736 3.960 0.002 0.000 0.235 127 G C 0.412 175.302 174.900 -0.017 0.000 0.997 127 G CA -0.064 45.021 45.100 -0.025 0.000 0.623 127 G HN 0.578 nan 8.290 nan 0.000 0.514 128 S N 1.310 116.997 115.700 -0.021 0.000 2.576 128 S HA 0.459 4.930 4.470 0.002 0.000 0.276 128 S C 0.220 174.830 174.600 0.017 0.000 1.339 128 S CA -0.170 58.031 58.200 0.000 0.000 1.039 128 S CB 1.173 64.373 63.200 -0.001 0.000 0.902 128 S HN 0.469 nan 8.310 nan 0.000 0.516 129 E N 1.107 121.319 120.200 0.020 0.000 2.249 129 E HA 0.472 4.823 4.350 0.002 0.000 0.280 129 E C -1.036 175.590 176.600 0.043 0.000 1.016 129 E CA -0.543 55.856 56.400 -0.001 0.000 0.830 129 E CB 1.253 30.929 29.700 -0.041 0.000 1.081 129 E HN 0.219 nan 8.360 nan 0.000 0.395 130 V N 2.948 122.871 119.914 0.016 0.000 2.789 130 V HA 0.241 4.363 4.120 0.002 0.000 0.311 130 V C -0.418 175.621 176.094 -0.092 0.000 1.073 130 V CA -1.058 61.269 62.300 0.045 0.000 0.921 130 V CB 2.046 33.930 31.823 0.102 0.000 1.009 130 V HN 0.571 nan 8.190 nan 0.000 0.426 131 K N 4.371 124.737 120.400 -0.057 0.000 2.285 131 K HA 0.621 4.942 4.320 0.002 0.000 0.286 131 K C -1.005 175.531 176.600 -0.106 0.000 1.072 131 K CA -0.047 56.181 56.287 -0.100 0.000 0.913 131 K CB 0.911 33.376 32.500 -0.058 0.000 1.067 131 K HN 0.488 nan 8.250 nan 0.000 0.479 132 I N 2.308 122.799 120.570 -0.131 0.000 2.474 132 I HA 0.257 4.429 4.170 0.002 0.000 0.294 132 I C 0.292 176.394 176.117 -0.024 0.000 1.005 132 I CA -0.656 60.576 61.300 -0.113 0.000 1.113 132 I CB 2.157 40.075 38.000 -0.138 0.000 1.289 132 I HN 0.633 nan 8.210 nan 0.000 0.436 133 T N 1.323 115.875 114.554 -0.003 0.000 2.916 133 T HA 0.942 5.293 4.350 0.002 0.000 0.292 133 T C -0.083 174.647 174.700 0.050 0.000 1.055 133 T CA -0.232 61.909 62.100 0.069 0.000 1.009 133 T CB 2.180 71.080 68.868 0.053 0.000 1.118 133 T HN 1.193 nan 8.240 nan 0.000 0.497 134 G N 1.166 110.020 108.800 0.090 0.000 2.342 134 G HA2 0.196 4.158 3.960 0.002 0.000 0.220 134 G HA3 0.196 4.158 3.960 0.002 0.000 0.220 134 G C -3.213 171.734 174.900 0.079 0.000 1.243 134 G CA -0.384 44.748 45.100 0.052 0.000 1.083 134 G HN 0.837 nan 8.290 nan 0.000 0.500 135 P HA 0.536 nan 4.420 nan 0.000 0.276 135 P C -0.105 177.206 177.300 0.019 0.000 1.261 135 P CA 0.298 63.412 63.100 0.024 0.000 0.800 135 P CB 1.582 33.318 31.700 0.061 0.000 1.066 136 V N -4.293 115.624 119.914 0.005 0.000 2.876 136 V HA 0.949 5.070 4.120 0.002 0.000 0.312 136 V C -0.302 175.800 176.094 0.014 0.000 1.085 136 V CA -0.356 61.948 62.300 0.007 0.000 0.945 136 V CB 1.004 32.825 31.823 -0.005 0.000 1.017 136 V HN 1.061 nan 8.190 nan 0.000 0.428 137 G N 2.545 111.359 108.800 0.023 0.000 3.069 137 G HA2 0.019 3.980 3.960 0.002 0.000 0.686 137 G HA3 0.019 3.980 3.960 0.002 0.000 0.686 137 G C -0.613 174.318 174.900 0.052 0.000 1.161 137 G CA -0.151 44.972 45.100 0.039 0.000 0.804 137 G HN 1.073 nan 8.290 nan 0.000 0.608 138 K N 0.432 120.871 120.400 0.065 0.000 2.562 138 K HA 0.157 4.478 4.320 0.002 0.000 0.201 138 K C 1.255 177.927 176.600 0.119 0.000 1.131 138 K CA 0.240 56.574 56.287 0.077 0.000 1.059 138 K CB 1.262 33.795 32.500 0.056 0.000 0.913 138 K HN 0.446 nan 8.250 nan 0.000 0.563 139 E N 0.712 120.993 120.200 0.136 0.000 2.318 139 E HA 0.072 4.423 4.350 0.002 0.000 0.193 139 E C 0.952 177.748 176.600 0.326 0.000 0.998 139 E CA 0.887 57.399 56.400 0.187 0.000 0.859 139 E CB 0.435 30.215 29.700 0.133 0.000 0.812 139 E HN 0.004 nan 8.360 nan 0.000 0.492 140 M N 1.349 121.110 119.600 0.268 0.000 2.869 140 M HA 0.282 4.763 4.480 0.002 0.000 0.353 140 M C -0.665 175.771 176.300 0.226 0.000 1.224 140 M CA -0.173 55.319 55.300 0.319 0.000 0.917 140 M CB 0.216 32.993 32.600 0.294 0.000 1.322 140 M HN 0.010 nan 8.290 nan 0.000 0.516 141 L N 1.010 122.321 121.223 0.148 0.000 2.371 141 L HA 0.340 4.681 4.340 0.002 0.000 0.272 141 L C 0.048 176.835 176.870 -0.138 0.000 1.124 141 L CA -0.704 54.150 54.840 0.025 0.000 0.816 141 L CB 0.709 42.795 42.059 0.045 0.000 1.129 141 L HN 0.144 nan 8.230 nan 0.000 0.448 142 L N 5.706 126.753 121.223 -0.293 0.000 2.326 142 L HA 0.441 4.782 4.340 0.002 0.000 0.278 142 L C -1.904 174.774 176.870 -0.318 0.000 1.092 142 L CA -1.254 53.298 54.840 -0.481 0.000 0.810 142 L CB 0.551 42.254 42.059 -0.594 0.000 1.153 142 L HN 0.362 nan 8.230 nan 0.000 0.439 143 P HA 0.108 nan 4.420 nan 0.000 0.272 143 P C -0.681 176.549 177.300 -0.117 0.000 1.223 143 P CA -0.216 62.749 63.100 -0.224 0.000 0.784 143 P CB 0.801 32.292 31.700 -0.347 0.000 0.923 144 D N -0.549 119.823 120.400 -0.046 0.000 2.317 144 D HA -0.071 4.570 4.640 0.002 0.000 0.211 144 D C 0.358 176.774 176.300 0.193 0.000 0.966 144 D CA 0.951 54.959 54.000 0.013 0.000 0.876 144 D CB -0.070 40.734 40.800 0.006 0.000 0.927 144 D HN 0.433 nan 8.370 nan 0.000 0.519 145 D N 1.695 122.187 120.400 0.154 0.000 2.363 145 D HA -0.016 4.625 4.640 0.002 0.000 0.263 145 D C -1.394 175.037 176.300 0.219 0.000 1.258 145 D CA -1.523 52.571 54.000 0.157 0.000 0.907 145 D CB 1.476 42.348 40.800 0.119 0.000 1.107 145 D HN 0.049 nan 8.370 nan 0.000 0.495 146 P HA -0.050 nan 4.420 nan 0.000 0.237 146 P C 0.222 177.411 177.300 -0.185 0.000 1.178 146 P CA 0.670 63.718 63.100 -0.086 0.000 0.766 146 P CB 0.392 31.955 31.700 -0.228 0.000 0.876 147 E N -0.577 119.580 120.200 -0.071 0.000 2.481 147 E HA 0.260 4.611 4.350 0.002 0.000 0.198 147 E C 0.706 177.308 176.600 0.003 0.000 1.027 147 E CA -0.429 55.906 56.400 -0.108 0.000 0.900 147 E CB 0.382 30.053 29.700 -0.049 0.000 0.993 147 E HN 0.184 nan 8.360 nan 0.000 0.482 148 A N 1.509 124.406 122.820 0.129 0.000 2.406 148 A HA 0.193 4.514 4.320 0.002 0.000 0.243 148 A C -0.113 177.668 177.584 0.329 0.000 1.082 148 A CA -0.070 52.111 52.037 0.240 0.000 0.786 148 A CB 0.187 19.344 19.000 0.262 0.000 1.029 148 A HN 0.159 nan 8.150 nan 0.000 0.495 149 N N -0.663 118.243 118.700 0.344 0.000 2.443 149 N HA 0.528 5.269 4.740 0.002 0.000 0.295 149 N C -1.464 174.284 175.510 0.395 0.000 1.076 149 N CA -0.550 52.742 53.050 0.404 0.000 0.919 149 N CB 1.842 40.558 38.487 0.381 0.000 1.176 149 N HN 0.331 nan 8.380 nan 0.000 0.487 150 V N 3.353 123.483 119.914 0.360 0.000 2.443 150 V HA 0.382 4.503 4.120 0.002 0.000 0.293 150 V C -0.288 175.962 176.094 0.261 0.000 1.021 150 V CA -0.593 61.879 62.300 0.288 0.000 0.848 150 V CB 1.217 33.102 31.823 0.104 0.000 0.998 150 V HN 0.579 nan 8.190 nan 0.000 0.424 151 I N 5.727 126.469 120.570 0.286 0.000 2.331 151 I HA 0.498 4.669 4.170 0.002 0.000 0.292 151 I C -0.220 176.018 176.117 0.202 0.000 0.998 151 I CA -0.218 61.210 61.300 0.213 0.000 1.267 151 I CB 1.520 39.622 38.000 0.169 0.000 1.386 151 I HN 0.466 nan 8.210 nan 0.000 0.476 152 M N 7.716 127.404 119.600 0.147 0.000 2.085 152 M HA 0.463 4.944 4.480 0.002 0.000 0.309 152 M C -1.148 175.194 176.300 0.070 0.000 0.947 152 M CA -0.306 55.083 55.300 0.148 0.000 0.918 152 M CB 1.724 34.423 32.600 0.165 0.000 1.504 152 M HN 0.343 nan 8.290 nan 0.000 0.420 153 L N 3.355 124.611 121.223 0.055 0.000 2.295 153 L HA 0.854 5.195 4.340 0.002 0.000 0.281 153 L C -0.255 176.664 176.870 0.082 0.000 1.018 153 L CA -0.616 54.251 54.840 0.045 0.000 0.841 153 L CB 1.107 43.175 42.059 0.014 0.000 1.218 153 L HN 0.771 nan 8.230 nan 0.000 0.424 154 A N 2.290 125.190 122.820 0.133 0.000 2.386 154 A HA 0.894 5.215 4.320 0.002 0.000 0.311 154 A C -0.147 177.623 177.584 0.311 0.000 1.068 154 A CA -0.476 51.657 52.037 0.160 0.000 0.743 154 A CB 1.788 20.810 19.000 0.036 0.000 1.258 154 A HN 0.684 nan 8.150 nan 0.000 0.429 155 G N 0.436 109.376 108.800 0.234 0.000 2.544 155 G HA2 0.633 4.594 3.960 0.002 0.000 0.313 155 G HA3 0.633 4.594 3.960 0.002 0.000 0.313 155 G C 0.599 175.644 174.900 0.241 0.000 1.316 155 G CA 0.404 45.643 45.100 0.232 0.000 0.944 155 G HN 2.140 nan 8.290 nan 0.000 0.489 156 G N 2.170 111.148 108.800 0.298 0.000 2.622 156 G HA2 -0.290 3.671 3.960 0.002 0.000 0.307 156 G HA3 -0.290 3.671 3.960 0.002 0.000 0.307 156 G C 1.693 176.796 174.900 0.339 0.000 1.226 156 G CA 1.666 46.923 45.100 0.262 0.000 0.997 156 G HN 1.917 nan 8.290 nan 0.000 0.551 157 T N -0.483 114.220 114.554 0.248 0.000 3.155 157 T HA 0.279 4.631 4.350 0.002 0.000 0.264 157 T C 2.250 177.096 174.700 0.243 0.000 1.160 157 T CA 1.410 63.666 62.100 0.260 0.000 1.075 157 T CB -0.338 68.705 68.868 0.291 0.000 0.921 157 T HN 1.698 nan 8.240 nan 0.000 0.533 158 G N 1.267 110.184 108.800 0.194 0.000 2.559 158 G HA2 -0.043 3.918 3.960 0.002 0.000 0.216 158 G HA3 -0.043 3.918 3.960 0.002 0.000 0.216 158 G C 1.210 176.133 174.900 0.037 0.000 1.126 158 G CA 0.357 45.530 45.100 0.121 0.000 0.778 158 G HN 0.552 nan 8.290 nan 0.000 0.543 159 I N 1.339 121.910 120.570 0.001 0.000 2.493 159 I HA -0.081 4.090 4.170 0.002 0.000 0.254 159 I C 2.660 178.658 176.117 -0.199 0.000 1.160 159 I CA 1.338 62.495 61.300 -0.238 0.000 1.445 159 I CB -0.437 37.327 38.000 -0.393 0.000 1.086 159 I HN 0.083 nan 8.210 nan 0.000 0.433 160 T N 2.823 117.332 114.554 -0.076 0.000 2.597 160 T HA -0.143 4.208 4.350 0.002 0.000 0.267 160 T C -0.397 174.104 174.700 -0.332 0.000 1.053 160 T CA 2.328 64.342 62.100 -0.142 0.000 1.165 160 T CB -1.770 67.087 68.868 -0.019 0.000 0.863 160 T HN 0.377 nan 8.240 nan 0.000 0.427 161 P HA -0.026 nan 4.420 nan 0.000 0.218 161 P C 1.499 178.112 177.300 -1.145 0.000 1.149 161 P CA 1.092 63.816 63.100 -0.625 0.000 0.817 161 P CB -0.222 31.239 31.700 -0.399 0.000 0.785 162 M N -0.297 118.866 119.600 -0.728 0.000 2.159 162 M HA -0.095 4.386 4.480 0.002 0.000 0.263 162 M C 2.396 178.365 176.300 -0.552 0.000 1.063 162 M CA 1.387 56.343 55.300 -0.573 0.000 1.110 162 M CB -1.778 30.674 32.600 -0.247 0.000 1.374 162 M HN -0.013 nan 8.290 nan 0.000 0.411 163 R N 0.769 120.880 120.500 -0.648 0.000 2.081 163 R HA -0.144 4.197 4.340 0.002 0.000 0.235 163 R C 2.311 178.143 176.300 -0.781 0.000 1.131 163 R CA 2.208 57.756 56.100 -0.920 0.000 0.960 163 R CB -0.272 29.253 30.300 -1.291 0.000 0.856 163 R HN 0.553 nan 8.270 nan 0.000 0.436 164 T N -1.529 112.621 114.554 -0.674 0.000 2.821 164 T HA -0.141 4.211 4.350 0.002 0.000 0.267 164 T C 1.662 176.214 174.700 -0.247 0.000 1.046 164 T CA 1.096 62.932 62.100 -0.439 0.000 1.139 164 T CB -0.431 68.203 68.868 -0.390 0.000 0.871 164 T HN 0.244 nan 8.240 nan 0.000 0.454 165 Y N 1.734 121.861 120.300 -0.289 0.000 2.133 165 Y HA 0.262 4.814 4.550 0.002 0.000 0.287 165 Y C 2.524 178.267 175.900 -0.262 0.000 1.134 165 Y CA -0.243 57.662 58.100 -0.325 0.000 1.133 165 Y CB -1.168 37.035 38.460 -0.428 0.000 0.987 165 Y HN 0.171 nan 8.280 nan 0.000 0.502 166 L N -1.867 119.351 121.223 -0.009 0.000 2.083 166 L HA -0.246 4.096 4.340 0.002 0.000 0.209 166 L C 2.479 179.486 176.870 0.228 0.000 1.083 166 L CA 1.284 56.160 54.840 0.059 0.000 0.752 166 L CB -0.587 41.538 42.059 0.111 0.000 0.899 166 L HN 0.383 nan 8.230 nan 0.000 0.433 167 W N 0.295 121.489 121.300 -0.176 0.000 2.381 167 W HA -0.182 4.479 4.660 0.002 0.000 0.301 167 W C 2.870 179.324 176.519 -0.109 0.000 1.205 167 W CA 0.492 57.767 57.345 -0.117 0.000 1.285 167 W CB -0.113 29.278 29.460 -0.116 0.000 1.133 167 W HN 0.159 nan 8.180 nan 0.000 0.521 168 R N 0.427 120.993 120.500 0.110 0.000 2.096 168 R HA -0.175 4.166 4.340 0.002 0.000 0.235 168 R C 2.099 178.385 176.300 -0.024 0.000 1.127 168 R CA 1.619 57.740 56.100 0.036 0.000 0.968 168 R CB -0.373 29.899 30.300 -0.046 0.000 0.861 168 R HN 0.158 nan 8.270 nan 0.000 0.440 169 M N -1.004 118.443 119.600 -0.255 0.000 2.193 169 M HA -0.014 4.467 4.480 0.002 0.000 0.265 169 M C 0.894 176.662 176.300 -0.887 0.000 1.071 169 M CA 1.480 56.349 55.300 -0.717 0.000 1.140 169 M CB 0.192 31.860 32.600 -1.553 0.000 1.369 169 M HN 0.100 nan 8.290 nan 0.000 0.423 170 F N -0.810 119.010 119.950 -0.216 0.000 2.746 170 F HA 0.259 4.787 4.527 0.002 0.000 0.313 170 F C 0.603 176.315 175.800 -0.147 0.000 1.095 170 F CA -0.509 57.319 58.000 -0.287 0.000 1.224 170 F CB 0.111 38.895 39.000 -0.359 0.000 1.060 170 F HN -0.285 nan 8.300 nan 0.000 0.584 171 K N 1.930 122.311 120.400 -0.033 0.000 2.412 171 K HA 0.004 4.325 4.320 0.002 0.000 0.281 171 K C 0.528 177.127 176.600 -0.002 0.000 1.027 171 K CA 0.166 56.399 56.287 -0.090 0.000 0.989 171 K CB 0.695 33.089 32.500 -0.177 0.000 0.935 171 K HN 0.050 nan 8.250 nan 0.000 0.475 172 D N 2.369 122.777 120.400 0.013 0.000 2.116 172 D HA -0.203 4.438 4.640 0.002 0.000 0.193 172 D C 1.555 177.862 176.300 0.011 0.000 0.998 172 D CA 1.860 55.880 54.000 0.033 0.000 0.836 172 D CB 0.089 40.901 40.800 0.020 0.000 0.951 172 D HN 0.656 nan 8.370 nan 0.000 0.449 173 A N 0.965 123.780 122.820 -0.008 0.000 1.969 173 A HA -0.168 4.153 4.320 0.002 0.000 0.218 173 A C 2.058 179.632 177.584 -0.016 0.000 1.169 173 A CA 1.198 53.225 52.037 -0.015 0.000 0.635 173 A CB -0.203 18.787 19.000 -0.016 0.000 0.810 173 A HN 0.065 nan 8.150 nan 0.000 0.445 174 E N 0.063 120.270 120.200 0.012 0.000 2.046 174 E HA -0.125 4.226 4.350 0.002 0.000 0.190 174 E C 2.224 178.848 176.600 0.040 0.000 0.982 174 E CA 0.804 57.233 56.400 0.048 0.000 0.800 174 E CB -0.337 29.413 29.700 0.084 0.000 0.756 174 E HN 0.594 nan 8.360 nan 0.000 0.449 175 R N 0.523 121.041 120.500 0.030 0.000 2.127 175 R HA -0.076 4.265 4.340 0.002 0.000 0.238 175 R C 2.243 178.556 176.300 0.021 0.000 1.134 175 R CA 1.157 57.275 56.100 0.030 0.000 0.975 175 R CB -0.268 30.052 30.300 0.032 0.000 0.865 175 R HN 0.072 nan 8.270 nan 0.000 0.447 176 A N 0.835 123.658 122.820 0.005 0.000 2.014 176 A HA 0.024 4.345 4.320 0.002 0.000 0.218 176 A C 2.167 179.733 177.584 -0.029 0.000 1.163 176 A CA 1.413 53.445 52.037 -0.009 0.000 0.652 176 A CB -0.191 18.799 19.000 -0.015 0.000 0.808 176 A HN 0.364 nan 8.150 nan 0.000 0.449 177 A N -0.568 122.218 122.820 -0.057 0.000 2.132 177 A HA 0.122 4.444 4.320 0.002 0.000 0.213 177 A C 0.521 178.084 177.584 -0.035 0.000 1.154 177 A CA 0.194 52.159 52.037 -0.119 0.000 0.753 177 A CB -0.006 18.793 19.000 -0.334 0.000 0.826 177 A HN 0.402 nan 8.150 nan 0.000 0.469 178 N N 0.721 119.445 118.700 0.039 0.000 3.012 178 N HA 0.187 4.928 4.740 0.002 0.000 0.270 178 N C -2.366 173.193 175.510 0.082 0.000 1.469 178 N CA -1.354 51.755 53.050 0.099 0.000 0.928 178 N CB 0.981 39.569 38.487 0.169 0.000 1.219 178 N HN 0.237 nan 8.380 nan 0.000 0.492 179 P HA -0.169 nan 4.420 nan 0.000 0.221 179 P C 0.973 178.303 177.300 0.050 0.000 1.145 179 P CA 1.275 64.398 63.100 0.038 0.000 0.795 179 P CB 0.501 32.215 31.700 0.023 0.000 0.775 180 E N -0.638 119.606 120.200 0.075 0.000 2.481 180 E HA -0.141 4.210 4.350 0.002 0.000 0.195 180 E C -0.291 176.405 176.600 0.160 0.000 1.047 180 E CA 0.121 56.574 56.400 0.089 0.000 0.867 180 E CB -0.476 29.269 29.700 0.076 0.000 0.858 180 E HN 0.281 nan 8.360 nan 0.000 0.513 181 Y N 2.028 122.328 120.300 0.001 0.000 2.705 181 Y HA 0.256 4.807 4.550 0.002 0.000 0.355 181 Y C -0.910 174.991 175.900 0.002 0.000 1.039 181 Y CA -0.895 57.205 58.100 0.000 0.000 1.233 181 Y CB 0.608 39.059 38.460 -0.015 0.000 1.103 181 Y HN -0.186 nan 8.280 nan 0.000 0.624 182 Q N 5.731 125.393 119.800 -0.230 0.000 2.563 182 Q HA 0.148 4.489 4.340 0.002 0.000 0.232 182 Q C -0.783 175.012 176.000 -0.342 0.000 1.106 182 Q CA -0.654 55.020 55.803 -0.215 0.000 0.913 182 Q CB 0.820 29.500 28.738 -0.097 0.000 1.175 182 Q HN 0.685 nan 8.270 nan 0.000 0.540 183 F N 3.304 122.838 119.950 -0.694 0.000 2.602 183 F HA -0.107 4.421 4.527 0.002 0.000 0.385 183 F C 1.078 176.697 175.800 -0.302 0.000 1.063 183 F CA 0.862 58.474 58.000 -0.646 0.000 1.233 183 F CB 0.512 39.049 39.000 -0.772 0.000 1.067 183 F HN 0.358 nan 8.300 nan 0.000 0.564 184 K N 3.659 123.521 120.400 -0.896 0.000 2.562 184 K HA 0.387 4.708 4.320 0.002 0.000 0.201 184 K C 0.546 176.756 176.600 -0.651 0.000 1.131 184 K CA -0.083 55.871 56.287 -0.554 0.000 1.059 184 K CB 0.189 32.527 32.500 -0.270 0.000 0.913 184 K HN 0.653 nan 8.250 nan 0.000 0.563 185 G N 1.050 109.027 108.800 -1.372 0.000 2.531 185 G HA2 0.375 4.336 3.960 0.002 0.000 0.253 185 G HA3 0.375 4.336 3.960 0.002 0.000 0.253 185 G C -1.270 173.556 174.900 -0.124 0.000 1.439 185 G CA -0.562 44.148 45.100 -0.649 0.000 1.056 185 G HN 0.184 nan 8.290 nan 0.000 0.555 186 F N 0.136 120.182 119.950 0.160 0.000 2.507 186 F HA 0.689 5.217 4.527 0.002 0.000 0.325 186 F C -0.231 175.892 175.800 0.538 0.000 1.116 186 F CA -1.002 57.204 58.000 0.343 0.000 0.930 186 F CB 2.197 41.312 39.000 0.192 0.000 1.146 186 F HN 0.274 nan 8.300 nan 0.000 0.447 187 S N 5.233 120.827 115.700 -0.175 0.000 2.500 187 S HA 0.467 4.938 4.470 0.002 0.000 0.301 187 S C -2.127 172.271 174.600 -0.336 0.000 1.092 187 S CA -0.464 57.708 58.200 -0.047 0.000 1.030 187 S CB 1.463 64.835 63.200 0.287 0.000 1.031 187 S HN 0.660 nan 8.310 nan 0.000 0.483 188 W N 4.610 125.732 121.300 -0.297 0.000 2.647 188 W HA 0.580 5.241 4.660 0.002 0.000 0.328 188 W C -2.171 174.337 176.519 -0.019 0.000 1.018 188 W CA -1.493 55.697 57.345 -0.258 0.000 1.245 188 W CB 0.853 30.221 29.460 -0.153 0.000 1.356 188 W HN 0.484 nan 8.180 nan 0.000 0.443 189 L N 7.218 128.667 121.223 0.378 0.000 2.296 189 L HA 0.667 5.008 4.340 0.002 0.000 0.286 189 L C -1.300 175.678 176.870 0.180 0.000 1.023 189 L CA -0.549 54.450 54.840 0.264 0.000 0.812 189 L CB 1.563 43.856 42.059 0.389 0.000 1.223 189 L HN 0.087 nan 8.230 nan 0.000 0.421 190 V N 6.362 126.319 119.914 0.072 0.000 2.334 190 V HA 0.402 4.523 4.120 0.002 0.000 0.281 190 V C -0.780 175.475 176.094 0.268 0.000 1.016 190 V CA -0.418 61.935 62.300 0.088 0.000 0.832 190 V CB 0.994 32.765 31.823 -0.087 0.000 0.999 190 V HN 0.602 nan 8.190 nan 0.000 0.439 191 F N 4.033 124.084 119.950 0.169 0.000 2.449 191 F HA 0.828 5.356 4.527 0.002 0.000 0.342 191 F C 0.436 176.368 175.800 0.220 0.000 1.127 191 F CA -1.572 56.559 58.000 0.219 0.000 0.975 191 F CB 1.648 40.840 39.000 0.320 0.000 1.146 191 F HN 0.504 nan 8.300 nan 0.000 0.444 192 G N 5.590 114.544 108.800 0.256 0.000 2.370 192 G HA2 0.600 4.561 3.960 0.002 0.000 0.317 192 G HA3 0.600 4.561 3.960 0.002 0.000 0.317 192 G C -1.470 173.338 174.900 -0.153 0.000 1.162 192 G CA -0.521 44.600 45.100 0.035 0.000 0.922 192 G HN 0.937 nan 8.290 nan 0.000 0.454 193 V N 0.219 119.980 119.914 -0.255 0.000 3.188 193 V HA 0.724 4.845 4.120 0.002 0.000 0.305 193 V C -2.192 173.811 176.094 -0.153 0.000 1.232 193 V CA -1.963 60.187 62.300 -0.249 0.000 1.043 193 V CB 2.283 33.829 31.823 -0.462 0.000 1.068 193 V HN 0.419 nan 8.190 nan 0.000 0.439 194 P HA 0.071 nan 4.420 nan 0.000 0.220 194 P C 0.528 177.766 177.300 -0.104 0.000 1.152 194 P CA 1.695 64.750 63.100 -0.075 0.000 0.812 194 P CB 0.225 31.911 31.700 -0.024 0.000 0.792 195 T N -6.049 108.428 114.554 -0.127 0.000 2.841 195 T HA 0.356 4.707 4.350 0.002 0.000 0.296 195 T C 0.920 175.516 174.700 -0.173 0.000 1.166 195 T CA -0.362 61.663 62.100 -0.125 0.000 1.007 195 T CB 1.070 69.887 68.868 -0.085 0.000 1.253 195 T HN -0.322 nan 8.240 nan 0.000 0.511 196 T N 2.168 116.626 114.554 -0.159 0.000 2.746 196 T HA 0.049 4.400 4.350 0.002 0.000 0.267 196 T C -0.857 173.752 174.700 -0.151 0.000 1.039 196 T CA 1.762 63.747 62.100 -0.191 0.000 1.142 196 T CB -1.112 67.676 68.868 -0.134 0.000 0.866 196 T HN 0.633 nan 8.240 nan 0.000 0.444 197 P HA -0.006 nan 4.420 nan 0.000 0.225 197 P C 0.500 177.749 177.300 -0.085 0.000 1.148 197 P CA 0.992 64.047 63.100 -0.075 0.000 0.779 197 P CB -0.281 31.388 31.700 -0.053 0.000 0.780 198 N N -0.583 118.049 118.700 -0.113 0.000 2.398 198 N HA 0.099 4.840 4.740 0.002 0.000 0.188 198 N C 0.468 175.884 175.510 -0.156 0.000 1.122 198 N CA -0.061 52.920 53.050 -0.115 0.000 0.866 198 N CB -0.387 38.031 38.487 -0.115 0.000 0.970 198 N HN 0.159 nan 8.380 nan 0.000 0.462 199 I N 2.254 122.714 120.570 -0.184 0.000 2.372 199 I HA 0.003 4.174 4.170 0.002 0.000 0.298 199 I C -0.178 175.995 176.117 0.093 0.000 1.137 199 I CA -0.160 61.047 61.300 -0.155 0.000 1.314 199 I CB -0.037 37.812 38.000 -0.252 0.000 1.444 199 I HN -0.018 nan 8.210 nan 0.000 0.541 200 L N 7.817 129.178 121.223 0.230 0.000 2.499 200 L HA -0.026 4.315 4.340 0.002 0.000 0.273 200 L C 0.212 177.179 176.870 0.163 0.000 1.195 200 L CA -0.060 54.801 54.840 0.035 0.000 0.882 200 L CB -0.430 41.643 42.059 0.024 0.000 1.133 200 L HN 0.583 nan 8.230 nan 0.000 0.483 201 Y N 0.687 121.096 120.300 0.182 0.000 4.177 201 Y HA -0.340 4.211 4.550 0.002 0.000 0.227 201 Y C 1.704 177.763 175.900 0.265 0.000 1.154 201 Y CA 1.003 59.225 58.100 0.203 0.000 1.887 201 Y CB -1.953 36.623 38.460 0.192 0.000 1.594 201 Y HN 0.636 nan 8.280 nan 0.000 0.668 202 K N 0.719 121.308 120.400 0.314 0.000 2.015 202 K HA -0.309 4.013 4.320 0.002 0.000 0.216 202 K C 1.611 178.378 176.600 0.278 0.000 1.052 202 K CA 2.413 58.884 56.287 0.306 0.000 0.937 202 K CB -0.062 32.537 32.500 0.165 0.000 0.719 202 K HN 0.460 nan 8.250 nan 0.000 0.446 203 E N 0.627 120.948 120.200 0.201 0.000 2.070 203 E HA -0.196 4.155 4.350 0.002 0.000 0.197 203 E C 1.916 178.608 176.600 0.153 0.000 1.004 203 E CA 1.904 58.396 56.400 0.153 0.000 0.805 203 E CB -0.027 29.737 29.700 0.108 0.000 0.744 203 E HN 0.440 nan 8.360 nan 0.000 0.451 204 E N -0.109 120.207 120.200 0.192 0.000 2.107 204 E HA -0.096 4.255 4.350 0.002 0.000 0.191 204 E C 2.077 178.744 176.600 0.112 0.000 0.982 204 E CA 0.538 56.996 56.400 0.097 0.000 0.809 204 E CB -0.045 29.721 29.700 0.111 0.000 0.756 204 E HN 0.210 nan 8.360 nan 0.000 0.459 205 L N 0.969 122.373 121.223 0.301 0.000 2.056 205 L HA -0.187 4.154 4.340 0.002 0.000 0.207 205 L C 2.228 179.295 176.870 0.328 0.000 1.078 205 L CA 1.246 56.300 54.840 0.357 0.000 0.749 205 L CB -0.317 42.038 42.059 0.493 0.000 0.901 205 L HN 0.125 nan 8.230 nan 0.000 0.433 206 E N -0.302 120.060 120.200 0.270 0.000 2.208 206 E HA -0.243 4.108 4.350 0.002 0.000 0.193 206 E C 1.957 178.632 176.600 0.125 0.000 0.988 206 E CA 0.781 57.301 56.400 0.199 0.000 0.828 206 E CB -0.007 29.807 29.700 0.190 0.000 0.763 206 E HN 0.486 nan 8.360 nan 0.000 0.478 207 E N 1.281 121.534 120.200 0.089 0.000 2.072 207 E HA -0.185 4.166 4.350 0.002 0.000 0.191 207 E C 2.103 178.710 176.600 0.012 0.000 0.985 207 E CA 0.774 57.189 56.400 0.026 0.000 0.801 207 E CB 0.004 29.697 29.700 -0.013 0.000 0.750 207 E HN 0.226 nan 8.360 nan 0.000 0.452 208 I N 0.929 121.507 120.570 0.013 0.000 2.226 208 I HA -0.280 3.891 4.170 0.002 0.000 0.245 208 I C 2.843 179.014 176.117 0.090 0.000 1.100 208 I CA 1.249 62.537 61.300 -0.021 0.000 1.374 208 I CB -0.319 37.539 38.000 -0.237 0.000 1.057 208 I HN 0.276 nan 8.210 nan 0.000 0.413 209 Q N 0.512 120.463 119.800 0.253 0.000 2.119 209 Q HA -0.290 4.051 4.340 0.002 0.000 0.201 209 Q C 2.203 178.235 176.000 0.053 0.000 0.972 209 Q CA 1.575 57.502 55.803 0.206 0.000 0.847 209 Q CB 0.060 28.847 28.738 0.081 0.000 0.903 209 Q HN 0.353 nan 8.270 nan 0.000 0.433 210 Q N 0.601 120.416 119.800 0.025 0.000 2.119 210 Q HA -0.115 4.226 4.340 0.002 0.000 0.201 210 Q C 1.438 177.391 176.000 -0.079 0.000 0.972 210 Q CA 1.700 57.490 55.803 -0.022 0.000 0.847 210 Q CB 0.197 28.925 28.738 -0.016 0.000 0.903 210 Q HN 0.242 nan 8.270 nan 0.000 0.433 211 K N -1.423 118.901 120.400 -0.126 0.000 2.167 211 K HA -0.040 4.281 4.320 0.002 0.000 0.203 211 K C -0.123 176.154 176.600 -0.539 0.000 1.052 211 K CA 0.646 56.732 56.287 -0.334 0.000 0.956 211 K CB 0.350 32.610 32.500 -0.400 0.000 0.735 211 K HN 0.160 nan 8.250 nan 0.000 0.451 212 Y N 0.547 120.793 120.300 -0.091 0.000 2.495 212 Y HA 0.176 4.727 4.550 0.002 0.000 0.362 212 Y C -1.922 173.959 175.900 -0.032 0.000 0.956 212 Y CA -2.316 55.735 58.100 -0.081 0.000 1.127 212 Y CB 0.832 39.134 38.460 -0.264 0.000 1.173 212 Y HN 0.018 nan 8.280 nan 0.000 0.639 213 P HA -0.171 nan 4.420 nan 0.000 0.219 213 P C 0.410 177.765 177.300 0.091 0.000 1.146 213 P CA 1.639 64.766 63.100 0.045 0.000 0.808 213 P CB 0.613 32.311 31.700 -0.003 0.000 0.779 214 D N -0.905 119.575 120.400 0.133 0.000 2.350 214 D HA 0.030 4.672 4.640 0.002 0.000 0.213 214 D C 0.858 177.345 176.300 0.311 0.000 1.031 214 D CA 0.439 54.529 54.000 0.150 0.000 0.861 214 D CB -0.055 40.799 40.800 0.090 0.000 0.926 214 D HN 0.315 nan 8.370 nan 0.000 0.520 215 N N -0.764 118.165 118.700 0.382 0.000 2.210 215 N HA 0.087 4.828 4.740 0.002 0.000 0.203 215 N C -0.631 175.182 175.510 0.505 0.000 1.175 215 N CA -0.170 53.194 53.050 0.523 0.000 0.894 215 N CB 1.083 39.901 38.487 0.551 0.000 1.041 215 N HN -0.067 nan 8.380 nan 0.000 0.506 216 F N 1.290 121.284 119.950 0.073 0.000 2.573 216 F HA 0.482 5.011 4.527 0.002 0.000 0.316 216 F C -1.228 174.522 175.800 -0.083 0.000 1.148 216 F CA -1.178 56.747 58.000 -0.126 0.000 0.940 216 F CB 1.330 40.109 39.000 -0.368 0.000 1.214 216 F HN -0.307 nan 8.300 nan 0.000 0.448 217 R N 6.056 126.072 120.500 -0.807 0.000 2.562 217 R HA 0.759 5.100 4.340 0.002 0.000 0.298 217 R C -2.239 173.481 176.300 -0.966 0.000 0.961 217 R CA -0.907 54.733 56.100 -0.767 0.000 0.881 217 R CB 1.713 31.597 30.300 -0.692 0.000 1.159 217 R HN 0.729 nan 8.270 nan 0.000 0.450 218 L N 3.175 123.961 121.223 -0.728 0.000 2.325 218 L HA 0.517 4.858 4.340 0.002 0.000 0.281 218 L C -1.384 175.301 176.870 -0.307 0.000 1.004 218 L CA 0.151 54.690 54.840 -0.501 0.000 0.823 218 L CB 2.247 44.025 42.059 -0.469 0.000 1.236 218 L HN 0.659 nan 8.230 nan 0.000 0.415 219 T N 4.573 119.064 114.554 -0.105 0.000 2.841 219 T HA 0.556 4.907 4.350 0.002 0.000 0.285 219 T C -1.173 173.546 174.700 0.030 0.000 0.991 219 T CA -0.189 61.901 62.100 -0.016 0.000 0.966 219 T CB 0.701 69.701 68.868 0.221 0.000 0.962 219 T HN 0.247 nan 8.240 nan 0.000 0.438 220 Y N 0.992 121.382 120.300 0.150 0.000 2.457 220 Y HA 0.683 5.234 4.550 0.002 0.000 0.333 220 Y C 0.259 176.203 175.900 0.072 0.000 1.119 220 Y CA -1.732 56.433 58.100 0.109 0.000 1.143 220 Y CB 1.482 39.978 38.460 0.060 0.000 1.230 220 Y HN 0.738 nan 8.280 nan 0.000 0.469 221 A N 3.740 126.685 122.820 0.209 0.000 2.483 221 A HA 0.665 4.986 4.320 0.002 0.000 0.308 221 A C -1.068 176.506 177.584 -0.017 0.000 1.291 221 A CA -0.502 51.588 52.037 0.089 0.000 0.774 221 A CB -0.485 18.575 19.000 0.100 0.000 1.134 221 A HN 0.714 nan 8.150 nan 0.000 0.471 222 I N 3.245 123.783 120.570 -0.054 0.000 2.347 222 I HA 0.112 4.284 4.170 0.002 0.000 0.283 222 I C 1.629 177.649 176.117 -0.163 0.000 1.058 222 I CA -0.303 60.923 61.300 -0.123 0.000 1.202 222 I CB 1.513 39.442 38.000 -0.118 0.000 1.386 222 I HN 0.763 nan 8.210 nan 0.000 0.475 223 S N 5.516 121.076 115.700 -0.233 0.000 2.374 223 S HA -0.167 4.304 4.470 0.002 0.000 0.227 223 S C 1.733 176.208 174.600 -0.209 0.000 1.037 223 S CA 0.889 58.876 58.200 -0.354 0.000 1.024 223 S CB -0.083 62.840 63.200 -0.462 0.000 0.861 223 S HN 0.576 nan 8.310 nan 0.000 0.456 224 R N 1.185 121.609 120.500 -0.128 0.000 2.310 224 R HA 0.318 4.659 4.340 0.002 0.000 0.202 224 R C 0.900 177.158 176.300 -0.070 0.000 0.933 224 R CA 0.463 56.514 56.100 -0.081 0.000 1.054 224 R CB -0.422 29.845 30.300 -0.055 0.000 0.985 224 R HN 0.708 nan 8.270 nan 0.000 0.489 225 E N -0.332 119.819 120.200 -0.080 0.000 2.571 225 E HA 0.118 4.469 4.350 0.002 0.000 0.222 225 E C -0.283 176.289 176.600 -0.048 0.000 0.904 225 E CA 0.066 56.432 56.400 -0.057 0.000 1.157 225 E CB 0.907 30.573 29.700 -0.056 0.000 1.158 225 E HN 0.185 nan 8.360 nan 0.000 0.540 226 Q N 0.498 120.258 119.800 -0.067 0.000 2.421 226 Q HA 0.434 4.775 4.340 0.002 0.000 0.280 226 Q C -0.985 174.972 176.000 -0.072 0.000 1.085 226 Q CA -0.997 54.776 55.803 -0.050 0.000 0.807 226 Q CB 2.233 30.952 28.738 -0.032 0.000 1.405 226 Q HN -0.227 nan 8.270 nan 0.000 0.419 227 K N 1.716 122.089 120.400 -0.044 0.000 2.316 227 K HA 0.376 4.697 4.320 0.002 0.000 0.251 227 K C -0.539 176.046 176.600 -0.024 0.000 0.934 227 K CA -0.781 55.481 56.287 -0.042 0.000 0.802 227 K CB 1.497 33.982 32.500 -0.024 0.000 1.171 227 K HN 0.723 nan 8.250 nan 0.000 0.426 228 N N 0.625 119.314 118.700 -0.019 0.000 2.379 228 N HA 0.223 4.964 4.740 0.002 0.000 0.260 228 N C -2.099 173.413 175.510 0.004 0.000 1.254 228 N CA -1.292 51.759 53.050 0.001 0.000 0.958 228 N CB -0.218 38.281 38.487 0.019 0.000 1.208 228 N HN 0.097 nan 8.380 nan 0.000 0.532 229 P HA -0.106 nan 4.420 nan 0.000 0.221 229 P C 0.482 177.786 177.300 0.007 0.000 1.145 229 P CA 1.307 64.409 63.100 0.004 0.000 0.795 229 P CB 0.152 31.852 31.700 0.000 0.000 0.775 230 Q N -1.947 117.860 119.800 0.012 0.000 2.425 230 Q HA 0.259 4.600 4.340 0.002 0.000 0.204 230 Q C 1.561 177.569 176.000 0.014 0.000 0.933 230 Q CA 0.940 56.752 55.803 0.015 0.000 0.939 230 Q CB -0.625 28.126 28.738 0.022 0.000 1.044 230 Q HN 0.223 nan 8.270 nan 0.000 0.513 231 G N -1.200 107.607 108.800 0.011 0.000 2.176 231 G HA2 -0.188 3.773 3.960 0.002 0.000 0.232 231 G HA3 -0.188 3.773 3.960 0.002 0.000 0.232 231 G C 0.430 175.335 174.900 0.010 0.000 0.986 231 G CA -0.275 44.829 45.100 0.008 0.000 0.643 231 G HN 0.612 nan 8.290 nan 0.000 0.522 232 G N -0.571 108.241 108.800 0.019 0.000 2.547 232 G HA2 0.591 4.552 3.960 0.002 0.000 0.291 232 G HA3 0.591 4.552 3.960 0.002 0.000 0.291 232 G C 0.250 175.144 174.900 -0.009 0.000 1.211 232 G CA -0.714 44.406 45.100 0.033 0.000 0.950 232 G HN 0.479 nan 8.290 nan 0.000 0.504 233 R N -0.717 119.764 120.500 -0.032 0.000 2.679 233 R HA 0.106 4.447 4.340 0.002 0.000 0.268 233 R C 0.232 176.295 176.300 -0.394 0.000 1.044 233 R CA -0.293 55.673 56.100 -0.223 0.000 1.105 233 R CB 0.487 30.607 30.300 -0.300 0.000 0.989 233 R HN 0.427 nan 8.270 nan 0.000 0.447 234 M N 3.500 122.865 119.600 -0.392 0.000 2.184 234 M HA 0.147 4.628 4.480 0.002 0.000 0.351 234 M C -1.564 174.449 176.300 -0.477 0.000 1.395 234 M CA 0.558 55.684 55.300 -0.291 0.000 1.117 234 M CB 0.198 32.715 32.600 -0.138 0.000 1.708 234 M HN 0.348 nan 8.290 nan 0.000 0.468 235 Y N 3.429 123.747 120.300 0.030 0.000 2.630 235 Y HA 0.393 4.944 4.550 0.001 0.000 0.337 235 Y C 1.014 176.943 175.900 0.048 0.000 1.051 235 Y CA -0.870 57.249 58.100 0.031 0.000 1.121 235 Y CB 0.833 39.307 38.460 0.023 0.000 1.299 235 Y HN 0.706 nan 8.280 nan 0.000 0.498 236 I N 1.071 121.784 120.570 0.238 0.000 2.194 236 I HA -0.358 3.813 4.170 0.002 0.000 0.246 236 I C 2.193 178.390 176.117 0.132 0.000 1.093 236 I CA 1.789 63.187 61.300 0.164 0.000 1.355 236 I CB -0.095 37.997 38.000 0.153 0.000 1.046 236 I HN 0.791 nan 8.210 nan 0.000 0.413 237 Q N 0.029 119.910 119.800 0.136 0.000 2.181 237 Q HA -0.257 4.085 4.340 0.002 0.000 0.205 237 Q C 1.354 177.407 176.000 0.089 0.000 0.980 237 Q CA 1.820 57.681 55.803 0.096 0.000 0.862 237 Q CB -0.801 27.986 28.738 0.082 0.000 0.905 237 Q HN 0.577 nan 8.270 nan 0.000 0.429 238 D N 0.693 121.161 120.400 0.114 0.000 2.149 238 D HA -0.073 4.568 4.640 0.002 0.000 0.201 238 D C 2.013 178.359 176.300 0.076 0.000 0.972 238 D CA 0.648 54.699 54.000 0.084 0.000 0.835 238 D CB 0.024 40.876 40.800 0.086 0.000 0.966 238 D HN 0.170 nan 8.370 nan 0.000 0.476 239 R N 0.709 121.275 120.500 0.110 0.000 2.115 239 R HA -0.013 4.329 4.340 0.002 0.000 0.226 239 R C 2.409 178.812 176.300 0.172 0.000 1.100 239 R CA 0.248 56.450 56.100 0.170 0.000 0.980 239 R CB -0.884 29.533 30.300 0.196 0.000 0.875 239 R HN 0.148 nan 8.270 nan 0.000 0.445 240 V N 1.166 121.131 119.914 0.085 0.000 2.427 240 V HA -0.176 3.945 4.120 0.002 0.000 0.248 240 V C 2.487 178.597 176.094 0.027 0.000 1.051 240 V CA 1.750 64.069 62.300 0.032 0.000 1.048 240 V CB -0.750 31.079 31.823 0.009 0.000 0.666 240 V HN 0.278 nan 8.190 nan 0.000 0.456 241 A N -0.384 122.448 122.820 0.020 0.000 1.898 241 A HA -0.256 4.065 4.320 0.002 0.000 0.216 241 A C 2.289 179.859 177.584 -0.024 0.000 1.181 241 A CA 1.860 53.893 52.037 -0.007 0.000 0.620 241 A CB -0.502 18.496 19.000 -0.002 0.000 0.819 241 A HN 0.601 nan 8.150 nan 0.000 0.442 242 E N -0.820 119.353 120.200 -0.046 0.000 2.118 242 E HA -0.234 4.117 4.350 0.002 0.000 0.195 242 E C 0.671 177.100 176.600 -0.285 0.000 0.992 242 E CA 1.358 57.651 56.400 -0.178 0.000 0.804 242 E CB -0.099 29.453 29.700 -0.247 0.000 0.741 242 E HN 0.842 nan 8.360 nan 0.000 0.458 243 H N -1.428 117.693 119.070 0.084 0.000 2.486 243 H HA 0.355 4.912 4.556 0.002 0.000 0.284 243 H C 1.070 176.451 175.328 0.088 0.000 1.103 243 H CA 0.213 56.347 56.048 0.145 0.000 1.089 243 H CB 0.966 30.878 29.762 0.249 0.000 1.603 243 H HN 0.209 nan 8.280 nan 0.000 0.557 244 A N 0.638 123.515 122.820 0.095 0.000 1.883 244 A HA -0.229 4.092 4.320 0.002 0.000 0.217 244 A C 1.776 179.427 177.584 0.112 0.000 1.186 244 A CA 2.067 54.133 52.037 0.047 0.000 0.624 244 A CB -0.159 18.824 19.000 -0.028 0.000 0.822 244 A HN 0.336 nan 8.150 nan 0.000 0.444 245 D N -0.474 120.003 120.400 0.128 0.000 2.117 245 D HA -0.154 4.487 4.640 0.002 0.000 0.197 245 D C 2.216 178.654 176.300 0.230 0.000 0.987 245 D CA 1.608 55.715 54.000 0.180 0.000 0.829 245 D CB -0.491 40.388 40.800 0.131 0.000 0.961 245 D HN 0.661 nan 8.370 nan 0.000 0.460 246 Q N 0.106 120.062 119.800 0.260 0.000 2.084 246 Q HA -0.072 4.269 4.340 0.002 0.000 0.202 246 Q C 2.544 178.754 176.000 0.350 0.000 0.978 246 Q CA 0.767 56.764 55.803 0.323 0.000 0.844 246 Q CB -0.097 28.935 28.738 0.491 0.000 0.898 246 Q HN 0.292 nan 8.270 nan 0.000 0.426 247 L N -0.282 121.119 121.223 0.297 0.000 2.056 247 L HA -0.170 4.172 4.340 0.002 0.000 0.207 247 L C 2.338 179.327 176.870 0.198 0.000 1.078 247 L CA 1.081 56.039 54.840 0.196 0.000 0.749 247 L CB -0.614 41.455 42.059 0.016 0.000 0.901 247 L HN 0.523 nan 8.230 nan 0.000 0.433 248 W N 1.300 122.592 121.300 -0.013 0.000 2.358 248 W HA -0.244 4.417 4.660 0.003 0.000 0.303 248 W C 2.207 178.732 176.519 0.011 0.000 1.208 248 W CA 1.432 58.735 57.345 -0.070 0.000 1.274 248 W CB -0.119 29.260 29.460 -0.135 0.000 1.138 248 W HN 0.266 nan 8.180 nan 0.000 0.515 249 Q N 0.607 120.329 119.800 -0.130 0.000 2.096 249 Q HA -0.228 4.113 4.340 0.002 0.000 0.204 249 Q C 2.433 178.336 176.000 -0.161 0.000 0.982 249 Q CA 2.198 57.865 55.803 -0.226 0.000 0.850 249 Q CB -0.498 28.227 28.738 -0.023 0.000 0.901 249 Q HN 0.387 nan 8.270 nan 0.000 0.422 250 L N -0.105 121.125 121.223 0.012 0.000 2.072 250 L HA -0.141 4.200 4.340 0.002 0.000 0.205 250 L C 2.207 179.119 176.870 0.069 0.000 1.079 250 L CA 0.762 55.666 54.840 0.106 0.000 0.752 250 L CB -0.287 41.945 42.059 0.288 0.000 0.906 250 L HN 0.254 nan 8.230 nan 0.000 0.436 251 I N -0.085 120.507 120.570 0.037 0.000 2.454 251 I HA -0.280 3.891 4.170 0.002 0.000 0.254 251 I C 2.283 178.389 176.117 -0.018 0.000 1.156 251 I CA 1.232 62.596 61.300 0.106 0.000 1.433 251 I CB -0.233 37.916 38.000 0.249 0.000 1.082 251 I HN 0.224 nan 8.210 nan 0.000 0.432 252 K N 0.351 120.544 120.400 -0.345 0.000 2.362 252 K HA -0.111 4.210 4.320 0.002 0.000 0.200 252 K C 0.891 177.464 176.600 -0.044 0.000 1.046 252 K CA 0.225 56.323 56.287 -0.315 0.000 0.952 252 K CB -0.324 31.840 32.500 -0.561 0.000 0.753 252 K HN 0.237 nan 8.250 nan 0.000 0.466 253 N N 2.246 120.942 118.700 -0.006 0.000 2.475 253 N HA -0.072 4.670 4.740 0.002 0.000 0.267 253 N C 0.890 176.446 175.510 0.078 0.000 1.169 253 N CA 0.252 53.329 53.050 0.045 0.000 0.947 253 N CB 1.127 39.657 38.487 0.072 0.000 1.061 253 N HN 0.196 nan 8.380 nan 0.000 0.466 254 Q N 2.796 122.635 119.800 0.066 0.000 2.297 254 Q HA -0.127 4.215 4.340 0.002 0.000 0.208 254 Q C 0.338 176.385 176.000 0.078 0.000 0.981 254 Q CA 1.364 57.202 55.803 0.058 0.000 0.876 254 Q CB -0.004 28.761 28.738 0.045 0.000 0.921 254 Q HN 0.508 nan 8.270 nan 0.000 0.446 255 K N 0.568 121.037 120.400 0.116 0.000 2.358 255 K HA 0.161 4.483 4.320 0.002 0.000 0.197 255 K C -0.272 176.494 176.600 0.276 0.000 1.025 255 K CA 0.029 56.426 56.287 0.185 0.000 1.104 255 K CB 0.835 33.433 32.500 0.163 0.000 0.855 255 K HN 0.081 nan 8.250 nan 0.000 0.531 256 T N 1.169 115.853 114.554 0.217 0.000 2.832 256 T HA 0.170 4.521 4.350 0.002 0.000 0.296 256 T C -0.629 174.212 174.700 0.235 0.000 0.968 256 T CA -0.055 62.209 62.100 0.274 0.000 1.107 256 T CB 0.553 69.562 68.868 0.235 0.000 0.916 256 T HN 0.105 nan 8.240 nan 0.000 0.517 257 H N 0.705 119.905 119.070 0.217 0.000 2.524 257 H HA 0.554 5.111 4.556 0.002 0.000 0.353 257 H C -0.102 175.294 175.328 0.112 0.000 1.136 257 H CA -0.327 55.820 56.048 0.165 0.000 1.193 257 H CB 1.530 31.403 29.762 0.184 0.000 1.558 257 H HN 0.486 nan 8.280 nan 0.000 0.515 258 T N 2.907 117.481 114.554 0.033 0.000 2.841 258 T HA 0.406 4.758 4.350 0.002 0.000 0.283 258 T C -1.176 173.246 174.700 -0.464 0.000 1.000 258 T CA -0.685 61.351 62.100 -0.108 0.000 0.977 258 T CB 0.527 69.299 68.868 -0.160 0.000 0.979 258 T HN 0.327 nan 8.240 nan 0.000 0.446 259 Y N 1.793 122.019 120.300 -0.125 0.000 2.376 259 Y HA 0.640 5.191 4.550 0.002 0.000 0.340 259 Y C -0.021 175.799 175.900 -0.133 0.000 0.965 259 Y CA -1.203 56.839 58.100 -0.097 0.000 1.078 259 Y CB 1.271 39.744 38.460 0.021 0.000 1.193 259 Y HN 0.454 nan 8.280 nan 0.000 0.452 260 I N 3.495 124.037 120.570 -0.046 0.000 2.418 260 I HA 0.459 4.631 4.170 0.002 0.000 0.287 260 I C -1.088 175.054 176.117 0.041 0.000 1.008 260 I CA -0.610 60.671 61.300 -0.031 0.000 1.104 260 I CB 1.560 39.500 38.000 -0.100 0.000 1.264 260 I HN 0.600 nan 8.210 nan 0.000 0.438 261 C N 5.216 124.546 119.300 0.051 0.000 2.608 261 C HA 0.949 5.410 4.460 0.002 0.000 0.325 261 C C 0.173 175.154 174.990 -0.016 0.000 1.147 261 C CA 0.392 59.435 59.018 0.043 0.000 1.359 261 C CB 0.455 28.248 27.740 0.088 0.000 1.912 261 C HN 1.102 nan 8.230 nan 0.000 0.466 262 G N 5.605 114.307 108.800 -0.163 0.000 2.356 262 G HA2 0.268 4.229 3.960 0.002 0.000 0.266 262 G HA3 0.268 4.229 3.960 0.002 0.000 0.266 262 G C -3.475 171.203 174.900 -0.371 0.000 1.312 262 G CA -0.667 44.282 45.100 -0.251 0.000 0.922 262 G HN 0.486 nan 8.290 nan 0.000 0.480 263 P HA 0.264 nan 4.420 nan 0.000 0.268 263 P C -1.897 175.333 177.300 -0.117 0.000 1.205 263 P CA -0.753 62.235 63.100 -0.186 0.000 0.771 263 P CB 0.810 32.446 31.700 -0.108 0.000 0.858 264 P HA -0.145 nan 4.420 nan 0.000 0.216 264 P C -1.245 176.045 177.300 -0.017 0.000 1.150 264 P CA 2.188 65.266 63.100 -0.037 0.000 0.843 264 P CB -1.535 30.152 31.700 -0.022 0.000 0.787 265 P HA -0.091 nan 4.420 nan 0.000 0.228 265 P C 1.451 178.743 177.300 -0.013 0.000 1.151 265 P CA 1.094 64.178 63.100 -0.027 0.000 0.770 265 P CB -0.868 30.800 31.700 -0.055 0.000 0.786 266 M N -1.950 117.647 119.600 -0.006 0.000 2.319 266 M HA -0.055 4.426 4.480 0.002 0.000 0.265 266 M C 1.472 177.811 176.300 0.066 0.000 1.068 266 M CA 1.737 57.051 55.300 0.022 0.000 1.118 266 M CB -0.765 31.850 32.600 0.024 0.000 1.395 266 M HN -0.125 nan 8.290 nan 0.000 0.435 267 E N 1.416 121.665 120.200 0.082 0.000 2.077 267 E HA -0.230 4.122 4.350 0.002 0.000 0.193 267 E C 1.995 178.679 176.600 0.141 0.000 0.989 267 E CA 1.718 58.206 56.400 0.146 0.000 0.800 267 E CB -0.266 29.526 29.700 0.154 0.000 0.746 267 E HN 0.726 nan 8.360 nan 0.000 0.452 268 E N 0.484 120.738 120.200 0.090 0.000 2.049 268 E HA -0.199 4.153 4.350 0.002 0.000 0.198 268 E C 2.201 178.844 176.600 0.072 0.000 1.007 268 E CA 1.459 57.903 56.400 0.074 0.000 0.809 268 E CB -0.257 29.468 29.700 0.040 0.000 0.749 268 E HN 0.260 nan 8.360 nan 0.000 0.450 269 G N 0.891 109.725 108.800 0.057 0.000 2.422 269 G HA2 -0.212 3.749 3.960 0.002 0.000 0.218 269 G HA3 -0.212 3.749 3.960 0.002 0.000 0.218 269 G C 1.600 176.534 174.900 0.057 0.000 1.146 269 G CA 0.823 45.951 45.100 0.048 0.000 0.769 269 G HN 0.271 nan 8.290 nan 0.000 0.547 270 I N 0.854 121.479 120.570 0.092 0.000 2.252 270 I HA -0.114 4.057 4.170 0.002 0.000 0.245 270 I C 2.212 178.381 176.117 0.087 0.000 1.102 270 I CA 1.091 62.455 61.300 0.106 0.000 1.385 270 I CB -0.141 37.972 38.000 0.190 0.000 1.064 270 I HN 0.042 nan 8.210 nan 0.000 0.414 271 D N 1.092 121.592 120.400 0.167 0.000 2.144 271 D HA -0.126 4.515 4.640 0.002 0.000 0.200 271 D C 2.259 178.594 176.300 0.059 0.000 0.978 271 D CA 1.502 55.630 54.000 0.212 0.000 0.833 271 D CB -0.102 40.880 40.800 0.305 0.000 0.961 271 D HN 0.334 nan 8.370 nan 0.000 0.470 272 A N 1.151 123.995 122.820 0.040 0.000 1.902 272 A HA -0.049 4.272 4.320 0.002 0.000 0.217 272 A C 2.321 179.866 177.584 -0.065 0.000 1.181 272 A CA 2.130 54.167 52.037 -0.001 0.000 0.623 272 A CB -0.600 18.405 19.000 0.009 0.000 0.818 272 A HN 0.238 nan 8.150 nan 0.000 0.443 273 A N -0.184 122.591 122.820 -0.076 0.000 1.855 273 A HA -0.021 4.300 4.320 0.002 0.000 0.215 273 A C 2.149 179.603 177.584 -0.217 0.000 1.191 273 A CA 1.484 53.457 52.037 -0.107 0.000 0.613 273 A CB -0.641 18.319 19.000 -0.066 0.000 0.829 273 A HN 0.460 nan 8.150 nan 0.000 0.442 274 L N -0.616 120.386 121.223 -0.369 0.000 2.141 274 L HA -0.125 4.216 4.340 0.002 0.000 0.209 274 L C 2.856 179.305 176.870 -0.703 0.000 1.094 274 L CA 1.285 55.714 54.840 -0.685 0.000 0.763 274 L CB -0.401 40.871 42.059 -1.313 0.000 0.908 274 L HN 0.498 nan 8.230 nan 0.000 0.437 275 S N -0.058 115.374 115.700 -0.447 0.000 2.368 275 S HA -0.174 4.298 4.470 0.002 0.000 0.225 275 S C 2.145 176.608 174.600 -0.228 0.000 1.030 275 S CA 1.273 59.358 58.200 -0.191 0.000 0.999 275 S CB -0.039 63.160 63.200 -0.002 0.000 0.844 275 S HN 0.447 nan 8.310 nan 0.000 0.459 276 A N 1.054 123.754 122.820 -0.200 0.000 1.930 276 A HA 0.252 4.573 4.320 0.002 0.000 0.217 276 A C 2.399 179.853 177.584 -0.218 0.000 1.175 276 A CA 1.736 53.675 52.037 -0.164 0.000 0.627 276 A CB -1.189 17.744 19.000 -0.111 0.000 0.815 276 A HN 0.708 nan 8.150 nan 0.000 0.443 277 A N -0.099 122.545 122.820 -0.293 0.000 1.873 277 A HA 0.230 4.551 4.320 0.002 0.000 0.215 277 A C 2.506 179.726 177.584 -0.606 0.000 1.186 277 A CA 1.887 53.733 52.037 -0.319 0.000 0.616 277 A CB -1.041 17.820 19.000 -0.231 0.000 0.823 277 A HN 1.021 nan 8.150 nan 0.000 0.442 278 A N -0.114 122.096 122.820 -1.017 0.000 1.933 278 A HA 0.179 4.500 4.320 0.002 0.000 0.218 278 A C 2.440 179.668 177.584 -0.593 0.000 1.175 278 A CA 1.927 53.117 52.037 -1.411 0.000 0.628 278 A CB -0.938 17.154 19.000 -1.512 0.000 0.814 278 A HN 1.079 nan 8.150 nan 0.000 0.444 279 A N 0.019 122.617 122.820 -0.370 0.000 2.024 279 A HA -0.172 4.149 4.320 0.002 0.000 0.220 279 A C 2.009 179.513 177.584 -0.133 0.000 1.164 279 A CA 1.740 53.662 52.037 -0.192 0.000 0.643 279 A CB -0.433 18.485 19.000 -0.137 0.000 0.806 279 A HN 0.575 nan 8.150 nan 0.000 0.451 280 K N -0.403 119.912 120.400 -0.142 0.000 2.280 280 K HA -0.118 4.203 4.320 0.002 0.000 0.202 280 K C 0.874 177.462 176.600 -0.020 0.000 1.047 280 K CA 1.406 57.655 56.287 -0.064 0.000 0.942 280 K CB -0.054 32.419 32.500 -0.045 0.000 0.739 280 K HN 0.597 nan 8.250 nan 0.000 0.457 281 E N -0.517 119.671 120.200 -0.020 0.000 2.499 281 E HA 0.095 4.446 4.350 0.002 0.000 0.199 281 E C 0.186 176.810 176.600 0.040 0.000 1.016 281 E CA -0.079 56.355 56.400 0.057 0.000 0.933 281 E CB 0.991 30.803 29.700 0.186 0.000 1.050 281 E HN 0.384 nan 8.360 nan 0.000 0.462 282 G N 1.008 109.804 108.800 -0.007 0.000 2.176 282 G HA2 -0.262 3.699 3.960 0.002 0.000 0.252 282 G HA3 -0.262 3.699 3.960 0.002 0.000 0.252 282 G C 0.104 175.007 174.900 0.005 0.000 1.024 282 G CA 0.233 45.333 45.100 0.000 0.000 0.755 282 G HN 0.185 nan 8.290 nan 0.000 0.507 283 V N 0.462 120.352 119.914 -0.040 0.000 2.513 283 V HA 0.619 4.740 4.120 0.002 0.000 0.299 283 V C 0.582 176.629 176.094 -0.080 0.000 1.035 283 V CA -0.269 62.015 62.300 -0.028 0.000 0.889 283 V CB 1.986 33.791 31.823 -0.031 0.000 0.988 283 V HN 0.264 nan 8.190 nan 0.000 0.440 284 T N 5.109 119.659 114.554 -0.007 0.000 2.747 284 T HA 0.067 4.418 4.350 0.002 0.000 0.301 284 T C 0.776 175.494 174.700 0.029 0.000 0.952 284 T CA -0.115 61.980 62.100 -0.008 0.000 0.983 284 T CB 0.263 69.125 68.868 -0.010 0.000 0.930 284 T HN 0.884 nan 8.240 nan 0.000 0.494 285 W N 3.839 125.020 121.300 -0.198 0.000 2.318 285 W HA -0.288 4.373 4.660 0.002 0.000 0.313 285 W C 2.040 178.495 176.519 -0.107 0.000 1.221 285 W CA 1.872 59.102 57.345 -0.190 0.000 1.266 285 W CB -0.355 28.950 29.460 -0.259 0.000 1.150 285 W HN 0.766 nan 8.180 nan 0.000 0.496 286 S N 0.338 115.871 115.700 -0.277 0.000 2.387 286 S HA -0.256 4.215 4.470 0.002 0.000 0.230 286 S C 1.328 175.705 174.600 -0.371 0.000 1.035 286 S CA 1.849 59.812 58.200 -0.395 0.000 1.014 286 S CB -0.801 62.293 63.200 -0.177 0.000 0.836 286 S HN 0.255 nan 8.310 nan 0.000 0.466 287 D N 0.076 120.345 120.400 -0.219 0.000 2.137 287 D HA 0.002 4.644 4.640 0.002 0.000 0.202 287 D C 1.687 177.877 176.300 -0.184 0.000 0.970 287 D CA 1.048 54.950 54.000 -0.163 0.000 0.837 287 D CB -0.560 40.198 40.800 -0.069 0.000 0.981 287 D HN 0.536 nan 8.370 nan 0.000 0.475 288 Y N 1.719 121.862 120.300 -0.263 0.000 2.181 288 Y HA -0.235 4.316 4.550 0.002 0.000 0.288 288 Y C 2.548 178.179 175.900 -0.448 0.000 1.146 288 Y CA 1.856 59.836 58.100 -0.200 0.000 1.164 288 Y CB -0.001 38.492 38.460 0.055 0.000 0.982 288 Y HN -0.064 nan 8.280 nan 0.000 0.515 289 Q N 0.312 119.646 119.800 -0.777 0.000 2.124 289 Q HA -0.229 4.113 4.340 0.002 0.000 0.202 289 Q C 2.048 177.660 176.000 -0.646 0.000 0.977 289 Q CA 1.822 56.950 55.803 -1.125 0.000 0.850 289 Q CB -0.069 27.593 28.738 -1.792 0.000 0.901 289 Q HN 0.457 nan 8.270 nan 0.000 0.429 290 K N 0.253 120.366 120.400 -0.478 0.000 2.103 290 K HA -0.157 4.164 4.320 0.002 0.000 0.207 290 K C 1.670 178.115 176.600 -0.258 0.000 1.048 290 K CA 1.467 57.570 56.287 -0.306 0.000 0.930 290 K CB 0.004 32.366 32.500 -0.230 0.000 0.716 290 K HN 0.331 nan 8.250 nan 0.000 0.444 291 D N 0.984 121.208 120.400 -0.295 0.000 2.144 291 D HA -0.102 4.539 4.640 0.002 0.000 0.200 291 D C 2.019 178.164 176.300 -0.259 0.000 0.978 291 D CA 0.886 54.724 54.000 -0.269 0.000 0.833 291 D CB -0.043 40.558 40.800 -0.331 0.000 0.961 291 D HN 0.148 nan 8.370 nan 0.000 0.470 292 L N 0.814 121.858 121.223 -0.299 0.000 2.046 292 L HA -0.162 4.179 4.340 0.002 0.000 0.208 292 L C 2.441 179.242 176.870 -0.114 0.000 1.077 292 L CA 1.162 55.894 54.840 -0.180 0.000 0.747 292 L CB -0.242 41.769 42.059 -0.079 0.000 0.896 292 L HN -0.052 nan 8.230 nan 0.000 0.432 293 K N 0.167 120.498 120.400 -0.116 0.000 2.057 293 K HA -0.229 4.093 4.320 0.002 0.000 0.207 293 K C 2.152 178.700 176.600 -0.088 0.000 1.049 293 K CA 1.292 57.543 56.287 -0.061 0.000 0.931 293 K CB -0.139 32.328 32.500 -0.055 0.000 0.714 293 K HN 0.162 nan 8.250 nan 0.000 0.440 294 K N 0.844 121.181 120.400 -0.106 0.000 2.147 294 K HA -0.088 4.233 4.320 0.002 0.000 0.205 294 K C 1.751 178.304 176.600 -0.079 0.000 1.049 294 K CA 1.172 57.407 56.287 -0.087 0.000 0.936 294 K CB 0.010 32.453 32.500 -0.095 0.000 0.722 294 K HN 0.125 nan 8.250 nan 0.000 0.446 295 A N 0.099 122.859 122.820 -0.099 0.000 2.251 295 A HA 0.204 4.525 4.320 0.002 0.000 0.209 295 A C 1.156 178.694 177.584 -0.077 0.000 1.187 295 A CA 0.700 52.687 52.037 -0.084 0.000 0.823 295 A CB -0.264 18.673 19.000 -0.105 0.000 0.846 295 A HN 0.499 nan 8.150 nan 0.000 0.486 296 G N -0.448 108.288 108.800 -0.108 0.000 2.198 296 G HA2 -0.261 3.701 3.960 0.002 0.000 0.257 296 G HA3 -0.261 3.701 3.960 0.002 0.000 0.257 296 G C 0.621 175.359 174.900 -0.270 0.000 1.042 296 G CA 0.478 45.495 45.100 -0.138 0.000 0.791 296 G HN 0.552 nan 8.290 nan 0.000 0.502 297 R N -1.299 119.000 120.500 -0.335 0.000 2.476 297 R HA 0.175 4.516 4.340 0.002 0.000 0.276 297 R C 0.099 176.254 176.300 -0.241 0.000 0.941 297 R CA -0.329 55.498 56.100 -0.455 0.000 1.088 297 R CB 0.664 30.683 30.300 -0.468 0.000 1.216 297 R HN 0.447 nan 8.270 nan 0.000 0.533 298 W N 1.979 122.986 121.300 -0.489 0.000 2.453 298 W HA 0.286 4.947 4.660 0.002 0.000 0.310 298 W C -1.549 174.746 176.519 -0.374 0.000 1.000 298 W CA -0.631 56.551 57.345 -0.271 0.000 1.367 298 W CB 0.687 30.070 29.460 -0.129 0.000 1.269 298 W HN 0.099 nan 8.180 nan 0.000 0.418 299 H N 3.025 121.790 119.070 -0.509 0.000 2.519 299 H HA 0.488 5.045 4.556 0.002 0.000 0.316 299 H C -0.268 174.883 175.328 -0.295 0.000 1.065 299 H CA -0.434 55.413 56.048 -0.335 0.000 1.264 299 H CB 1.837 31.354 29.762 -0.407 0.000 1.413 299 H HN -0.013 nan 8.280 nan 0.000 0.465 300 V N 2.745 122.656 119.914 -0.006 0.000 2.656 300 V HA 0.361 4.482 4.120 0.002 0.000 0.307 300 V C -0.281 175.869 176.094 0.094 0.000 1.051 300 V CA -0.810 61.504 62.300 0.023 0.000 0.893 300 V CB 2.006 33.871 31.823 0.070 0.000 0.999 300 V HN 0.836 nan 8.190 nan 0.000 0.426 301 E N 2.570 122.831 120.200 0.102 0.000 2.528 301 E HA 0.504 4.855 4.350 0.002 0.000 0.277 301 E C -0.693 175.982 176.600 0.125 0.000 0.980 301 E CA -0.310 56.173 56.400 0.138 0.000 0.796 301 E CB 1.341 31.143 29.700 0.171 0.000 1.427 301 E HN 0.893 nan 8.360 nan 0.000 0.394 302 T N 0.727 115.337 114.554 0.094 0.000 2.912 302 T HA 0.780 5.131 4.350 0.002 0.000 0.288 302 T C -0.522 174.213 174.700 0.059 0.000 1.030 302 T CA -0.566 61.515 62.100 -0.031 0.000 1.020 302 T CB 1.056 69.903 68.868 -0.035 0.000 1.056 302 T HN 0.403 nan 8.240 nan 0.000 0.480 303 Y N 0.000 120.307 120.300 0.011 0.000 2.660 303 Y HA 0.000 4.551 4.550 0.002 0.000 0.201 303 Y CA 0.000 58.096 58.100 -0.007 0.000 1.940 303 Y CB 0.000 38.445 38.460 -0.025 0.000 1.050 303 Y HN 0.000 nan 8.280 nan 0.000 0.758