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 2bsa_1_A DATA FIRST_RESID 9 DATA SEQUENCE DVPVNLYRPN APFIGKVISN EPLVKEGGIG IVQHIKFDLT GGNLKYIEGQ DATA SEQUENCE SIGIIPPGVD KNGKPEKLRL YSIASTRHGD DVDDKTISLC VRQLEYKHPE DATA SEQUENCE SGATVYGVCS TYLTHIEPGS EVKITGPVGK EMLLPDDPEA NVIMLATGTG DATA SEQUENCE IAPMRTYLWR MFKDAERAAN PEYQFKGFSW LVFGVPTTPN ILYKEELEEI DATA SEQUENCE QQKYPDNFRL TYAISREQKN PQGGRMYIQD RVAEHADQLW QLIKNQKTHT DATA SEQUENCE YICGLRGMEE GIDAALSAAA AKEGVTWSDY QKDLKKAGRW HVETS 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 0.000 176.287 176.300 -0.022 0.000 2.045 9 D CA 0.000 53.989 54.000 -0.019 0.000 0.868 9 D CB 0.000 40.790 40.800 -0.017 0.000 0.688 10 V N 5.346 125.251 119.914 -0.016 0.000 2.479 10 V HA 0.270 4.391 4.120 0.001 0.000 0.281 10 V C -1.815 174.274 176.094 -0.009 0.000 1.031 10 V CA -0.526 61.766 62.300 -0.013 0.000 1.038 10 V CB 0.765 32.588 31.823 -0.000 0.000 0.981 10 V HN 0.195 nan 8.190 nan 0.000 0.478 11 P HA 0.341 nan 4.420 nan 0.000 0.271 11 P C -1.005 176.303 177.300 0.013 0.000 1.216 11 P CA -0.019 63.080 63.100 -0.002 0.000 0.771 11 P CB 1.426 33.127 31.700 0.001 0.000 0.864 12 V N 3.042 122.960 119.914 0.006 0.000 2.891 12 V HA 0.215 4.336 4.120 0.001 0.000 0.304 12 V C -0.032 176.063 176.094 0.002 0.000 1.171 12 V CA -0.882 61.425 62.300 0.012 0.000 0.943 12 V CB 1.624 33.453 31.823 0.010 0.000 1.037 12 V HN 0.640 nan 8.190 nan 0.000 0.427 13 N N 2.887 121.596 118.700 0.014 0.000 2.714 13 N HA -0.178 4.563 4.740 0.001 0.000 0.252 13 N C 0.709 176.200 175.510 -0.032 0.000 1.014 13 N CA 0.695 53.751 53.050 0.009 0.000 0.735 13 N CB -0.594 37.894 38.487 0.002 0.000 0.924 13 N HN 0.689 nan 8.380 nan 0.000 0.540 14 L N -1.641 119.557 121.223 -0.042 0.000 2.291 14 L HA -0.041 4.300 4.340 0.001 0.000 0.214 14 L C 0.170 176.775 176.870 -0.443 0.000 1.120 14 L CA 1.193 55.912 54.840 -0.201 0.000 0.799 14 L CB -0.056 41.916 42.059 -0.145 0.000 0.925 14 L HN 0.222 nan 8.230 nan 0.000 0.446 15 Y N -0.969 119.340 120.300 0.014 0.000 2.442 15 Y HA 0.498 5.049 4.550 0.001 0.000 0.344 15 Y C -0.070 175.847 175.900 0.028 0.000 0.976 15 Y CA -0.998 57.124 58.100 0.037 0.000 1.040 15 Y CB 1.420 39.925 38.460 0.074 0.000 1.228 15 Y HN -0.161 nan 8.280 nan 0.000 0.451 16 R N 2.913 123.509 120.500 0.160 0.000 2.873 16 R HA 0.400 4.741 4.340 0.001 0.000 0.264 16 R C -2.079 174.278 176.300 0.095 0.000 1.026 16 R CA -2.087 54.070 56.100 0.095 0.000 1.002 16 R CB 1.109 31.437 30.300 0.048 0.000 1.174 16 R HN 0.301 nan 8.270 nan 0.000 0.488 17 P HA -0.225 nan 4.420 nan 0.000 0.217 17 P C 0.346 177.671 177.300 0.042 0.000 1.148 17 P CA 1.649 64.776 63.100 0.045 0.000 0.834 17 P CB 0.026 31.744 31.700 0.029 0.000 0.783 18 N N -0.931 117.794 118.700 0.042 0.000 2.457 18 N HA 0.044 4.785 4.740 0.001 0.000 0.180 18 N C 0.453 175.991 175.510 0.048 0.000 1.050 18 N CA 0.741 53.812 53.050 0.035 0.000 0.906 18 N CB -0.053 38.450 38.487 0.027 0.000 0.968 18 N HN -0.027 nan 8.380 nan 0.000 0.445 19 A N 0.442 123.308 122.820 0.077 0.000 3.422 19 A HA 0.328 4.649 4.320 0.001 0.000 0.271 19 A C -2.713 174.985 177.584 0.189 0.000 1.104 19 A CA -1.059 51.043 52.037 0.108 0.000 0.899 19 A CB 0.402 19.464 19.000 0.104 0.000 1.309 19 A HN 0.176 nan 8.150 nan 0.000 0.580 20 P HA 0.289 nan 4.420 nan 0.000 0.272 20 P C -0.372 176.960 177.300 0.055 0.000 1.240 20 P CA -0.184 62.992 63.100 0.127 0.000 0.791 20 P CB 0.605 32.324 31.700 0.031 0.000 0.978 21 F N 1.839 121.574 119.950 -0.359 0.000 2.396 21 F HA 0.330 4.858 4.527 0.001 0.000 0.343 21 F C -0.143 175.471 175.800 -0.309 0.000 1.104 21 F CA -1.041 56.558 58.000 -0.668 0.000 1.161 21 F CB 0.232 38.429 39.000 -1.338 0.000 1.146 21 F HN 0.036 nan 8.300 nan 0.000 0.522 22 I N 6.228 126.126 120.570 -1.120 0.000 2.306 22 I HA 0.307 4.478 4.170 0.001 0.000 0.288 22 I C 0.606 175.985 176.117 -1.229 0.000 1.036 22 I CA -0.320 60.479 61.300 -0.835 0.000 1.221 22 I CB 0.040 37.786 38.000 -0.423 0.000 1.385 22 I HN 0.715 nan 8.210 nan 0.000 0.472 23 G N 5.078 113.373 108.800 -0.843 0.000 2.410 23 G HA2 0.518 4.478 3.960 0.001 0.000 0.330 23 G HA3 0.518 4.478 3.960 0.001 0.000 0.330 23 G C -0.573 174.289 174.900 -0.064 0.000 1.142 23 G CA -0.550 44.313 45.100 -0.395 0.000 0.902 23 G HN 0.457 nan 8.290 nan 0.000 0.491 24 K N 0.844 121.265 120.400 0.034 0.000 2.183 24 K HA 0.470 4.791 4.320 0.001 0.000 0.274 24 K C -0.065 176.568 176.600 0.055 0.000 1.009 24 K CA -0.475 55.835 56.287 0.038 0.000 0.888 24 K CB 1.470 33.977 32.500 0.012 0.000 1.078 24 K HN 0.206 nan 8.250 nan 0.000 0.459 25 V N 6.880 126.778 119.914 -0.027 0.000 2.585 25 V HA 0.022 4.143 4.120 0.001 0.000 0.296 25 V C 1.276 177.268 176.094 -0.170 0.000 1.035 25 V CA 0.389 62.552 62.300 -0.228 0.000 1.084 25 V CB 0.593 32.243 31.823 -0.287 0.000 0.953 25 V HN 0.805 nan 8.190 nan 0.000 0.483 26 I N 2.973 123.424 120.570 -0.199 0.000 2.729 26 I HA 0.083 4.254 4.170 0.001 0.000 0.256 26 I C 0.847 176.888 176.117 -0.126 0.000 1.115 26 I CA 0.717 61.950 61.300 -0.112 0.000 1.446 26 I CB 0.478 38.440 38.000 -0.063 0.000 1.176 26 I HN 0.771 nan 8.210 nan 0.000 0.446 27 S N -0.304 115.285 115.700 -0.185 0.000 2.550 27 S HA 0.383 4.854 4.470 0.001 0.000 0.270 27 S C -0.849 173.628 174.600 -0.205 0.000 1.145 27 S CA -0.845 57.267 58.200 -0.146 0.000 0.852 27 S CB 2.053 65.213 63.200 -0.068 0.000 1.119 27 S HN 0.254 nan 8.310 nan 0.000 0.465 28 N N 0.773 119.380 118.700 -0.155 0.000 2.581 28 N HA 0.280 5.021 4.740 0.001 0.000 0.279 28 N C -1.663 173.789 175.510 -0.096 0.000 1.124 28 N CA -0.258 52.694 53.050 -0.164 0.000 0.833 28 N CB 0.848 39.219 38.487 -0.195 0.000 1.338 28 N HN 0.579 nan 8.380 nan 0.000 0.533 29 E N 2.930 123.104 120.200 -0.044 0.000 2.212 29 E HA 0.433 4.784 4.350 0.001 0.000 0.268 29 E C -2.580 174.007 176.600 -0.022 0.000 0.902 29 E CA -1.852 54.536 56.400 -0.019 0.000 0.779 29 E CB 2.267 31.981 29.700 0.023 0.000 1.172 29 E HN 0.473 nan 8.360 nan 0.000 0.409 30 P HA 0.213 nan 4.420 nan 0.000 0.280 30 P C 0.226 177.490 177.300 -0.060 0.000 1.244 30 P CA -0.137 62.930 63.100 -0.056 0.000 0.784 30 P CB 1.183 32.846 31.700 -0.062 0.000 0.913 31 L N 1.943 123.116 121.223 -0.083 0.000 2.575 31 L HA 0.156 4.497 4.340 0.001 0.000 0.228 31 L C 0.732 177.534 176.870 -0.115 0.000 1.075 31 L CA 0.113 54.867 54.840 -0.143 0.000 0.867 31 L CB 0.323 42.234 42.059 -0.246 0.000 1.097 31 L HN 0.103 nan 8.230 nan 0.000 0.485 32 V N 2.191 122.059 119.914 -0.078 0.000 2.432 32 V HA 0.153 4.274 4.120 0.001 0.000 0.271 32 V C 0.371 176.434 176.094 -0.051 0.000 1.046 32 V CA -0.530 61.734 62.300 -0.061 0.000 0.945 32 V CB 0.791 32.589 31.823 -0.041 0.000 0.992 32 V HN 0.088 nan 8.190 nan 0.000 0.471 33 K N 3.508 123.879 120.400 -0.049 0.000 2.102 33 K HA 0.233 4.554 4.320 0.001 0.000 0.244 33 K C 0.591 177.172 176.600 -0.031 0.000 1.021 33 K CA -0.447 55.818 56.287 -0.037 0.000 0.913 33 K CB 0.670 33.149 32.500 -0.034 0.000 1.062 33 K HN 0.926 nan 8.250 nan 0.000 0.485 34 E N -0.588 119.597 120.200 -0.024 0.000 2.568 34 E HA 0.046 4.397 4.350 0.001 0.000 0.262 34 E C 0.530 177.118 176.600 -0.020 0.000 0.961 34 E CA 0.590 56.979 56.400 -0.019 0.000 0.945 34 E CB -0.125 29.566 29.700 -0.015 0.000 0.924 34 E HN 0.716 nan 8.360 nan 0.000 0.467 35 G N 2.142 110.932 108.800 -0.016 0.000 2.179 35 G HA2 -0.254 3.707 3.960 0.001 0.000 0.260 35 G HA3 -0.254 3.707 3.960 0.001 0.000 0.260 35 G C 0.478 175.366 174.900 -0.019 0.000 0.977 35 G CA -0.036 45.055 45.100 -0.015 0.000 0.641 35 G HN 0.980 nan 8.290 nan 0.000 0.533 36 G N -0.751 108.035 108.800 -0.023 0.000 2.547 36 G HA2 0.623 4.584 3.960 0.001 0.000 0.291 36 G HA3 0.623 4.584 3.960 0.001 0.000 0.291 36 G C -0.019 174.874 174.900 -0.012 0.000 1.211 36 G CA -0.802 44.282 45.100 -0.027 0.000 0.950 36 G HN 0.609 nan 8.290 nan 0.000 0.504 37 I N 1.136 121.701 120.570 -0.009 0.000 2.336 37 I HA 0.504 4.675 4.170 0.001 0.000 0.292 37 I C 0.991 177.120 176.117 0.020 0.000 0.991 37 I CA 0.373 61.679 61.300 0.010 0.000 1.227 37 I CB 0.912 38.920 38.000 0.014 0.000 1.366 37 I HN 0.992 nan 8.210 nan 0.000 0.466 38 G N 6.554 115.375 108.800 0.035 0.000 2.698 38 G HA2 -0.202 3.759 3.960 0.001 0.000 0.233 38 G HA3 -0.202 3.759 3.960 0.001 0.000 0.233 38 G C -0.780 174.140 174.900 0.034 0.000 1.352 38 G CA -0.746 44.384 45.100 0.051 0.000 0.879 38 G HN 0.584 nan 8.290 nan 0.000 0.567 39 I N -0.415 120.182 120.570 0.045 0.000 2.498 39 I HA 0.562 4.733 4.170 0.001 0.000 0.290 39 I C -0.224 175.905 176.117 0.019 0.000 1.032 39 I CA -1.043 60.267 61.300 0.016 0.000 1.073 39 I CB 2.182 40.188 38.000 0.010 0.000 1.251 39 I HN 0.428 nan 8.210 nan 0.000 0.426 40 V N 5.528 125.438 119.914 -0.007 0.000 2.569 40 V HA 0.411 4.532 4.120 0.001 0.000 0.301 40 V C -0.660 175.417 176.094 -0.028 0.000 1.044 40 V CA -0.685 61.614 62.300 -0.001 0.000 0.874 40 V CB 1.915 33.739 31.823 0.002 0.000 1.002 40 V HN 0.605 nan 8.190 nan 0.000 0.424 41 Q N 1.909 121.694 119.800 -0.024 0.000 2.345 41 Q HA 0.480 4.820 4.340 0.001 0.000 0.268 41 Q C -1.017 174.991 176.000 0.013 0.000 1.054 41 Q CA -0.791 54.992 55.803 -0.034 0.000 0.835 41 Q CB 2.767 31.453 28.738 -0.086 0.000 1.339 41 Q HN 0.850 nan 8.270 nan 0.000 0.447 42 H N 1.726 120.762 119.070 -0.056 0.000 2.597 42 H HA 0.485 5.041 4.556 0.001 0.000 0.303 42 H C -0.874 174.411 175.328 -0.072 0.000 1.057 42 H CA -0.174 55.871 56.048 -0.005 0.000 1.261 42 H CB 0.104 29.905 29.762 0.066 0.000 1.397 42 H HN 0.433 nan 8.280 nan 0.000 0.461 43 I N 5.044 125.399 120.570 -0.358 0.000 2.378 43 I HA 0.275 4.446 4.170 0.001 0.000 0.291 43 I C -0.293 175.502 176.117 -0.536 0.000 0.992 43 I CA -0.819 60.221 61.300 -0.433 0.000 1.154 43 I CB 1.599 39.338 38.000 -0.435 0.000 1.315 43 I HN 0.444 nan 8.210 nan 0.000 0.448 44 K N 6.176 126.263 120.400 -0.521 0.000 2.244 44 K HA 0.632 4.952 4.320 0.001 0.000 0.260 44 K C -1.580 174.734 176.600 -0.477 0.000 0.951 44 K CA -0.409 55.681 56.287 -0.329 0.000 0.826 44 K CB 1.133 33.564 32.500 -0.114 0.000 1.108 44 K HN 0.310 nan 8.250 nan 0.000 0.433 45 F N 1.353 121.268 119.950 -0.059 0.000 2.522 45 F HA 0.253 4.780 4.527 0.001 0.000 0.324 45 F C 0.292 176.112 175.800 0.033 0.000 1.077 45 F CA -0.990 56.996 58.000 -0.023 0.000 0.944 45 F CB 1.314 40.299 39.000 -0.026 0.000 1.175 45 F HN 0.440 nan 8.300 nan 0.000 0.468 46 D N 2.149 122.687 120.400 0.231 0.000 2.277 46 D HA 0.257 4.898 4.640 0.001 0.000 0.249 46 D C 0.359 176.836 176.300 0.294 0.000 1.134 46 D CA 0.126 54.242 54.000 0.193 0.000 0.863 46 D CB 1.129 42.007 40.800 0.130 0.000 1.143 46 D HN 0.538 nan 8.370 nan 0.000 0.458 47 L N 2.553 123.918 121.223 0.236 0.000 2.640 47 L HA 0.067 4.408 4.340 0.001 0.000 0.230 47 L C 1.073 178.027 176.870 0.140 0.000 1.123 47 L CA -0.039 54.908 54.840 0.178 0.000 0.900 47 L CB -0.080 41.985 42.059 0.011 0.000 1.146 47 L HN 0.426 nan 8.230 nan 0.000 0.484 48 T N -1.630 113.029 114.554 0.176 0.000 2.940 48 T HA 0.326 4.677 4.350 0.001 0.000 0.309 48 T C 1.256 176.082 174.700 0.210 0.000 1.056 48 T CA 0.444 62.627 62.100 0.138 0.000 1.137 48 T CB 1.338 70.270 68.868 0.107 0.000 0.976 48 T HN 0.438 nan 8.240 nan 0.000 0.547 49 G N 1.175 110.070 108.800 0.160 0.000 2.176 49 G HA2 0.173 4.134 3.960 0.001 0.000 0.232 49 G HA3 0.173 4.134 3.960 0.001 0.000 0.232 49 G C 0.292 175.355 174.900 0.272 0.000 0.986 49 G CA -0.136 45.085 45.100 0.203 0.000 0.643 49 G HN 1.567 nan 8.290 nan 0.000 0.522 50 G N -0.585 108.291 108.800 0.127 0.000 2.708 50 G HA2 0.614 4.575 3.960 0.001 0.000 0.289 50 G HA3 0.614 4.575 3.960 0.001 0.000 0.289 50 G C -0.101 174.748 174.900 -0.085 0.000 1.416 50 G CA 0.304 45.394 45.100 -0.018 0.000 0.829 50 G HN 0.841 nan 8.290 nan 0.000 0.480 51 N N -0.005 118.717 118.700 0.036 0.000 2.389 51 N HA 0.129 4.869 4.740 0.001 0.000 0.260 51 N C -0.196 175.334 175.510 0.032 0.000 1.191 51 N CA -0.461 52.595 53.050 0.011 0.000 0.885 51 N CB 0.683 39.172 38.487 0.003 0.000 1.162 51 N HN 0.316 nan 8.380 nan 0.000 0.512 52 L N 1.277 122.489 121.223 -0.019 0.000 2.500 52 L HA 0.238 4.578 4.340 0.001 0.000 0.272 52 L C -0.365 176.543 176.870 0.064 0.000 1.149 52 L CA 0.560 55.423 54.840 0.040 0.000 0.897 52 L CB 0.184 42.135 42.059 -0.180 0.000 1.178 52 L HN 0.034 nan 8.230 nan 0.000 0.473 53 K N 5.305 125.765 120.400 0.099 0.000 2.395 53 K HA 0.603 4.923 4.320 0.001 0.000 0.247 53 K C -1.340 175.354 176.600 0.157 0.000 0.973 53 K CA -0.557 55.764 56.287 0.057 0.000 0.828 53 K CB 2.493 34.971 32.500 -0.037 0.000 1.272 53 K HN 0.617 nan 8.250 nan 0.000 0.439 54 Y N -1.629 118.632 120.300 -0.065 0.000 2.713 54 Y HA 0.660 5.211 4.550 0.001 0.000 0.335 54 Y C -0.784 175.060 175.900 -0.092 0.000 1.222 54 Y CA -1.492 56.569 58.100 -0.065 0.000 1.061 54 Y CB 0.732 39.158 38.460 -0.058 0.000 1.314 54 Y HN 0.537 nan 8.280 nan 0.000 0.453 55 I N -1.392 119.186 120.570 0.014 0.000 3.145 55 I HA 0.740 4.911 4.170 0.001 0.000 0.313 55 I C -1.011 175.122 176.117 0.027 0.000 1.122 55 I CA -1.559 59.685 61.300 -0.094 0.000 0.987 55 I CB 2.192 40.129 38.000 -0.105 0.000 1.236 55 I HN 0.572 nan 8.210 nan 0.000 0.453 56 E N 1.840 122.017 120.200 -0.038 0.000 2.465 56 E HA 0.398 4.749 4.350 0.001 0.000 0.260 56 E C 0.834 177.482 176.600 0.080 0.000 0.980 56 E CA 1.454 57.853 56.400 -0.002 0.000 0.927 56 E CB 0.318 30.020 29.700 0.002 0.000 0.934 56 E HN 0.990 nan 8.360 nan 0.000 0.459 57 G N 2.188 110.988 108.800 -0.000 0.000 2.234 57 G HA2 -0.288 3.673 3.960 0.001 0.000 0.235 57 G HA3 -0.288 3.673 3.960 0.001 0.000 0.235 57 G C 0.280 175.205 174.900 0.042 0.000 0.997 57 G CA -0.036 45.103 45.100 0.064 0.000 0.623 57 G HN 0.460 nan 8.290 nan 0.000 0.514 58 Q N 0.341 120.164 119.800 0.038 0.000 2.316 58 Q HA 0.686 5.027 4.340 0.001 0.000 0.215 58 Q C -0.032 175.961 176.000 -0.011 0.000 1.020 58 Q CA 0.229 56.051 55.803 0.033 0.000 0.970 58 Q CB 1.100 29.874 28.738 0.060 0.000 1.187 58 Q HN 0.310 nan 8.270 nan 0.000 0.546 59 S N -0.085 115.607 115.700 -0.014 0.000 2.671 59 S HA 0.749 5.220 4.470 0.001 0.000 0.299 59 S C -0.678 173.896 174.600 -0.043 0.000 1.116 59 S CA -0.777 57.403 58.200 -0.033 0.000 0.912 59 S CB 1.114 64.300 63.200 -0.023 0.000 1.130 59 S HN 0.544 nan 8.310 nan 0.000 0.501 60 I N -1.717 118.827 120.570 -0.044 0.000 2.969 60 I HA 0.923 5.093 4.170 0.001 0.000 0.307 60 I C -0.051 176.068 176.117 0.004 0.000 1.149 60 I CA -1.156 60.116 61.300 -0.047 0.000 1.008 60 I CB 1.790 39.713 38.000 -0.128 0.000 1.232 60 I HN 0.678 nan 8.210 nan 0.000 0.435 61 G N 4.140 112.946 108.800 0.009 0.000 2.412 61 G HA2 0.697 4.657 3.960 0.001 0.000 0.318 61 G HA3 0.697 4.657 3.960 0.001 0.000 0.318 61 G C -0.791 174.139 174.900 0.050 0.000 1.146 61 G CA -0.568 44.557 45.100 0.043 0.000 0.882 61 G HN 0.436 nan 8.290 nan 0.000 0.501 62 I N 1.435 122.082 120.570 0.128 0.000 2.466 62 I HA 0.336 4.507 4.170 0.001 0.000 0.289 62 I C -0.409 175.780 176.117 0.119 0.000 1.026 62 I CA -0.779 60.585 61.300 0.106 0.000 1.078 62 I CB 1.820 39.909 38.000 0.148 0.000 1.249 62 I HN 0.321 nan 8.210 nan 0.000 0.429 63 I N 8.228 128.837 120.570 0.064 0.000 2.306 63 I HA 0.260 4.431 4.170 0.001 0.000 0.288 63 I C -2.019 174.074 176.117 -0.040 0.000 1.036 63 I CA -1.590 59.722 61.300 0.021 0.000 1.221 63 I CB 1.440 39.438 38.000 -0.004 0.000 1.385 63 I HN 0.260 nan 8.210 nan 0.000 0.472 64 P HA 0.307 nan 4.420 nan 0.000 0.276 64 P C -2.622 174.448 177.300 -0.383 0.000 1.244 64 P CA -1.425 61.419 63.100 -0.427 0.000 0.801 64 P CB 0.375 31.920 31.700 -0.258 0.000 1.006 65 P HA 0.305 nan 4.420 nan 0.000 0.277 65 P C 0.299 177.482 177.300 -0.194 0.000 1.271 65 P CA 0.517 63.445 63.100 -0.287 0.000 0.795 65 P CB 0.185 31.719 31.700 -0.277 0.000 1.101 66 G N -1.430 107.299 108.800 -0.118 0.000 2.710 66 G HA2 0.111 4.072 3.960 0.001 0.000 0.668 66 G HA3 0.111 4.072 3.960 0.001 0.000 0.668 66 G C -0.724 174.141 174.900 -0.058 0.000 1.320 66 G CA -0.314 44.739 45.100 -0.079 0.000 0.860 66 G HN 0.751 nan 8.290 nan 0.000 0.538 67 V N -2.092 117.798 119.914 -0.039 0.000 3.001 67 V HA 0.889 5.010 4.120 0.001 0.000 0.314 67 V C 0.300 176.383 176.094 -0.018 0.000 1.099 67 V CA 0.046 62.330 62.300 -0.027 0.000 0.989 67 V CB 1.832 33.643 31.823 -0.021 0.000 1.040 67 V HN 1.476 nan 8.190 nan 0.000 0.434 68 D N 1.685 122.079 120.400 -0.010 0.000 2.447 68 D HA 0.185 4.826 4.640 0.001 0.000 0.265 68 D C 1.110 177.409 176.300 -0.002 0.000 1.250 68 D CA -0.104 53.895 54.000 -0.002 0.000 1.046 68 D CB 0.471 41.273 40.800 0.004 0.000 1.095 68 D HN 0.795 nan 8.370 nan 0.000 0.555 69 K N -0.890 119.512 120.400 0.003 0.000 2.360 69 K HA -0.124 4.197 4.320 0.001 0.000 0.201 69 K C 0.495 177.096 176.600 0.001 0.000 1.046 69 K CA 0.966 57.254 56.287 0.001 0.000 0.940 69 K CB -0.391 32.113 32.500 0.006 0.000 0.748 69 K HN 0.193 nan 8.250 nan 0.000 0.465 70 N N 0.406 119.107 118.700 0.002 0.000 2.280 70 N HA 0.050 4.791 4.740 0.001 0.000 0.192 70 N C 0.687 176.195 175.510 -0.002 0.000 1.109 70 N CA 0.849 53.899 53.050 0.001 0.000 0.855 70 N CB 1.180 39.669 38.487 0.003 0.000 0.974 70 N HN 0.553 nan 8.380 nan 0.000 0.482 71 G N 1.036 109.834 108.800 -0.004 0.000 2.159 71 G HA2 -0.284 3.676 3.960 0.001 0.000 0.256 71 G HA3 -0.284 3.676 3.960 0.001 0.000 0.256 71 G C 0.022 174.917 174.900 -0.008 0.000 0.977 71 G CA 0.008 45.103 45.100 -0.007 0.000 0.652 71 G HN 0.291 nan 8.290 nan 0.000 0.531 72 K N 0.970 121.366 120.400 -0.007 0.000 2.143 72 K HA 0.444 4.764 4.320 0.001 0.000 0.272 72 K C -2.424 174.169 176.600 -0.011 0.000 1.001 72 K CA -1.969 54.313 56.287 -0.007 0.000 0.915 72 K CB 1.171 33.668 32.500 -0.004 0.000 1.047 72 K HN -0.009 nan 8.250 nan 0.000 0.458 73 P HA -0.088 nan 4.420 nan 0.000 0.266 73 P C -0.629 176.659 177.300 -0.019 0.000 1.193 73 P CA 0.263 63.351 63.100 -0.021 0.000 0.770 73 P CB 0.457 32.146 31.700 -0.019 0.000 0.836 74 E N 2.659 122.842 120.200 -0.029 0.000 2.373 74 E HA 0.071 4.422 4.350 0.001 0.000 0.267 74 E C 0.159 176.750 176.600 -0.015 0.000 1.032 74 E CA 0.224 56.611 56.400 -0.022 0.000 0.889 74 E CB 0.557 30.233 29.700 -0.039 0.000 0.984 74 E HN 0.336 nan 8.360 nan 0.000 0.425 75 K N 1.226 121.625 120.400 -0.002 0.000 2.109 75 K HA 0.295 4.615 4.320 0.001 0.000 0.243 75 K C 0.280 176.887 176.600 0.012 0.000 1.006 75 K CA -0.831 55.458 56.287 0.003 0.000 0.917 75 K CB 0.475 32.977 32.500 0.003 0.000 1.081 75 K HN 0.275 nan 8.250 nan 0.000 0.468 76 L N -0.779 120.453 121.223 0.015 0.000 2.467 76 L HA 0.384 4.725 4.340 0.001 0.000 0.270 76 L C -0.369 176.515 176.870 0.023 0.000 1.205 76 L CA -0.074 54.784 54.840 0.031 0.000 0.828 76 L CB 0.313 42.387 42.059 0.026 0.000 1.101 76 L HN 0.310 nan 8.230 nan 0.000 0.479 77 R N 2.141 122.670 120.500 0.049 0.000 2.599 77 R HA 0.708 5.049 4.340 0.001 0.000 0.295 77 R C -1.060 175.143 176.300 -0.160 0.000 0.963 77 R CA -0.552 55.517 56.100 -0.052 0.000 0.883 77 R CB 1.627 31.937 30.300 0.016 0.000 1.171 77 R HN 0.727 nan 8.270 nan 0.000 0.450 78 L N 3.370 124.406 121.223 -0.311 0.000 2.334 78 L HA 0.481 4.822 4.340 0.001 0.000 0.277 78 L C -0.810 175.691 176.870 -0.615 0.000 1.075 78 L CA -0.466 54.205 54.840 -0.282 0.000 0.804 78 L CB 0.623 42.587 42.059 -0.159 0.000 1.174 78 L HN 0.529 nan 8.230 nan 0.000 0.438 79 Y N 0.040 120.321 120.300 -0.030 0.000 2.421 79 Y HA 0.240 4.791 4.550 0.001 0.000 0.339 79 Y C 0.179 176.044 175.900 -0.059 0.000 0.996 79 Y CA -0.769 57.311 58.100 -0.033 0.000 1.046 79 Y CB 2.113 40.553 38.460 -0.034 0.000 1.226 79 Y HN 0.442 nan 8.280 nan 0.000 0.445 80 S N 3.928 119.666 115.700 0.063 0.000 2.533 80 S HA 0.279 4.750 4.470 0.001 0.000 0.282 80 S C 0.188 174.765 174.600 -0.038 0.000 1.304 80 S CA -0.456 57.739 58.200 -0.009 0.000 1.063 80 S CB -0.050 63.132 63.200 -0.030 0.000 0.881 80 S HN 0.427 nan 8.310 nan 0.000 0.493 81 I N 2.319 122.832 120.570 -0.095 0.000 2.710 81 I HA 0.043 4.214 4.170 0.001 0.000 0.286 81 I C 1.137 177.156 176.117 -0.162 0.000 1.181 81 I CA -0.026 61.181 61.300 -0.155 0.000 1.430 81 I CB 0.591 38.465 38.000 -0.210 0.000 1.367 81 I HN 0.800 nan 8.210 nan 0.000 0.577 82 A N 4.522 127.246 122.820 -0.160 0.000 2.390 82 A HA 0.200 4.520 4.320 0.001 0.000 0.232 82 A C 0.717 178.144 177.584 -0.261 0.000 1.233 82 A CA 0.060 51.971 52.037 -0.211 0.000 0.907 82 A CB -0.034 18.905 19.000 -0.101 0.000 0.967 82 A HN 0.709 nan 8.150 nan 0.000 0.512 83 S N -0.297 115.320 115.700 -0.139 0.000 2.621 83 S HA 0.586 5.057 4.470 0.001 0.000 0.302 83 S C 0.284 174.905 174.600 0.034 0.000 1.093 83 S CA 0.142 58.306 58.200 -0.060 0.000 1.017 83 S CB 1.024 64.269 63.200 0.074 0.000 1.077 83 S HN 0.579 nan 8.310 nan 0.000 0.517 84 T N -1.071 113.498 114.554 0.025 0.000 2.726 84 T HA 0.212 4.563 4.350 0.001 0.000 0.294 84 T C 1.498 176.156 174.700 -0.071 0.000 1.013 84 T CA -0.323 61.769 62.100 -0.013 0.000 0.996 84 T CB 0.180 69.061 68.868 0.020 0.000 1.016 84 T HN 0.905 nan 8.240 nan 0.000 0.529 85 R N 0.143 120.411 120.500 -0.387 0.000 2.200 85 R HA -0.151 4.190 4.340 0.001 0.000 0.234 85 R C 1.480 177.377 176.300 -0.671 0.000 1.127 85 R CA 1.585 57.178 56.100 -0.845 0.000 0.989 85 R CB -0.775 29.059 30.300 -0.776 0.000 0.869 85 R HN 0.740 nan 8.270 nan 0.000 0.459 86 H N 0.460 119.432 119.070 -0.164 0.000 2.548 86 H HA 0.245 4.802 4.556 0.001 0.000 0.265 86 H C 1.051 176.393 175.328 0.023 0.000 0.969 86 H CA 0.829 56.836 56.048 -0.068 0.000 1.155 86 H CB 0.285 30.031 29.762 -0.026 0.000 1.394 86 H HN 0.522 nan 8.280 nan 0.000 0.570 87 G N 1.239 110.143 108.800 0.173 0.000 2.758 87 G HA2 -0.234 3.727 3.960 0.001 0.000 0.686 87 G HA3 -0.234 3.727 3.960 0.001 0.000 0.686 87 G C 0.131 175.145 174.900 0.189 0.000 1.389 87 G CA -0.119 45.105 45.100 0.206 0.000 0.845 87 G HN 0.198 nan 8.290 nan 0.000 0.572 88 D N 0.026 120.536 120.400 0.183 0.000 2.265 88 D HA -0.040 4.601 4.640 0.001 0.000 0.208 88 D C 1.587 177.988 176.300 0.169 0.000 0.977 88 D CA 1.562 55.684 54.000 0.203 0.000 0.871 88 D CB 0.081 41.014 40.800 0.221 0.000 0.925 88 D HN 0.527 nan 8.370 nan 0.000 0.485 89 D N -0.120 120.360 120.400 0.134 0.000 2.363 89 D HA 0.025 4.665 4.640 0.001 0.000 0.214 89 D C 0.537 176.885 176.300 0.079 0.000 1.093 89 D CA -0.024 54.034 54.000 0.096 0.000 0.837 89 D CB 1.273 42.120 40.800 0.078 0.000 0.948 89 D HN -0.125 nan 8.370 nan 0.000 0.507 90 V N 2.397 122.374 119.914 0.105 0.000 5.616 90 V HA -0.266 3.855 4.120 0.001 0.000 0.301 90 V C 0.473 176.582 176.094 0.024 0.000 0.564 90 V CA 1.500 63.842 62.300 0.070 0.000 0.653 90 V CB -1.868 29.958 31.823 0.004 0.000 0.372 90 V HN 0.365 nan 8.190 nan 0.000 1.029 91 D N -2.096 118.343 120.400 0.065 0.000 2.500 91 D HA 0.197 4.838 4.640 0.001 0.000 0.217 91 D C 0.466 176.805 176.300 0.065 0.000 1.159 91 D CA 0.308 54.335 54.000 0.045 0.000 0.828 91 D CB 0.201 41.029 40.800 0.046 0.000 1.039 91 D HN 0.442 nan 8.370 nan 0.000 0.512 92 D N 0.539 121.001 120.400 0.104 0.000 2.911 92 D HA -0.182 4.459 4.640 0.001 0.000 0.227 92 D C 0.511 176.855 176.300 0.073 0.000 1.164 92 D CA 0.723 54.777 54.000 0.090 0.000 0.782 92 D CB -0.926 39.922 40.800 0.081 0.000 1.094 92 D HN 0.482 nan 8.370 nan 0.000 0.425 93 K N -0.899 119.556 120.400 0.091 0.000 2.440 93 K HA 0.105 4.426 4.320 0.001 0.000 0.207 93 K C 0.911 177.583 176.600 0.120 0.000 1.112 93 K CA 0.554 56.895 56.287 0.090 0.000 1.036 93 K CB 1.304 33.850 32.500 0.076 0.000 0.935 93 K HN 0.359 nan 8.250 nan 0.000 0.564 94 T N -2.157 112.488 114.554 0.152 0.000 2.804 94 T HA 0.666 5.017 4.350 0.001 0.000 0.290 94 T C -1.094 173.741 174.700 0.225 0.000 1.099 94 T CA -0.792 61.412 62.100 0.172 0.000 1.011 94 T CB 1.896 70.847 68.868 0.138 0.000 1.291 94 T HN 0.041 nan 8.240 nan 0.000 0.523 95 I N 0.208 120.882 120.570 0.173 0.000 2.752 95 I HA 0.623 4.794 4.170 0.001 0.000 0.295 95 I C -1.389 174.782 176.117 0.091 0.000 1.219 95 I CA -0.413 60.922 61.300 0.058 0.000 1.030 95 I CB 2.216 40.085 38.000 -0.218 0.000 1.259 95 I HN 0.868 nan 8.210 nan 0.000 0.423 96 S N 6.408 122.097 115.700 -0.017 0.000 2.566 96 S HA 0.752 5.223 4.470 0.001 0.000 0.298 96 S C -0.935 173.584 174.600 -0.136 0.000 1.083 96 S CA -0.652 57.486 58.200 -0.104 0.000 0.978 96 S CB 2.046 65.084 63.200 -0.270 0.000 1.073 96 S HN 0.434 nan 8.310 nan 0.000 0.491 97 L N 0.795 121.929 121.223 -0.149 0.000 2.333 97 L HA 0.650 4.991 4.340 0.001 0.000 0.263 97 L C -0.896 175.910 176.870 -0.107 0.000 1.014 97 L CA -0.795 53.996 54.840 -0.083 0.000 0.820 97 L CB 1.983 44.036 42.059 -0.010 0.000 1.352 97 L HN 0.719 nan 8.230 nan 0.000 0.421 98 C N 2.766 122.078 119.300 0.019 0.000 2.362 98 C HA 0.664 5.125 4.460 0.001 0.000 0.309 98 C C -0.398 174.646 174.990 0.090 0.000 1.110 98 C CA -0.370 58.714 59.018 0.111 0.000 1.485 98 C CB -0.195 27.671 27.740 0.211 0.000 1.949 98 C HN 0.463 nan 8.230 nan 0.000 0.419 99 V N 6.446 126.378 119.914 0.030 0.000 2.384 99 V HA 0.537 4.658 4.120 0.001 0.000 0.287 99 V C 0.105 176.237 176.094 0.064 0.000 1.020 99 V CA -0.508 61.813 62.300 0.035 0.000 0.850 99 V CB 1.454 33.205 31.823 -0.120 0.000 0.987 99 V HN 0.818 nan 8.190 nan 0.000 0.436 100 R N 3.832 124.405 120.500 0.121 0.000 2.349 100 R HA 0.352 4.693 4.340 0.001 0.000 0.299 100 R C -0.137 176.245 176.300 0.137 0.000 1.027 100 R CA -0.192 55.975 56.100 0.113 0.000 0.958 100 R CB 0.880 31.254 30.300 0.123 0.000 1.047 100 R HN 0.808 nan 8.270 nan 0.000 0.468 101 Q N 4.249 124.127 119.800 0.130 0.000 2.296 101 Q HA 0.169 4.510 4.340 0.001 0.000 0.263 101 Q C -0.907 175.212 176.000 0.199 0.000 1.026 101 Q CA -0.635 55.272 55.803 0.174 0.000 0.912 101 Q CB 0.752 29.606 28.738 0.193 0.000 1.198 101 Q HN 0.643 nan 8.270 nan 0.000 0.407 102 L N 5.340 126.694 121.223 0.218 0.000 2.360 102 L HA 0.197 4.538 4.340 0.001 0.000 0.276 102 L C -0.931 176.090 176.870 0.250 0.000 1.121 102 L CA 0.727 55.704 54.840 0.228 0.000 0.845 102 L CB 0.503 42.701 42.059 0.232 0.000 1.143 102 L HN 0.732 nan 8.230 nan 0.000 0.452 103 E N 4.502 124.836 120.200 0.222 0.000 2.354 103 E HA 0.530 4.880 4.350 0.001 0.000 0.283 103 E C -1.826 174.851 176.600 0.128 0.000 0.938 103 E CA -0.865 55.575 56.400 0.067 0.000 0.777 103 E CB 1.234 30.965 29.700 0.053 0.000 1.222 103 E HN 0.529 nan 8.360 nan 0.000 0.423 104 Y N -0.426 119.818 120.300 -0.093 0.000 2.625 104 Y HA 0.599 5.150 4.550 0.001 0.000 0.338 104 Y C -1.117 174.743 175.900 -0.068 0.000 1.123 104 Y CA -1.602 56.467 58.100 -0.053 0.000 1.046 104 Y CB 0.942 39.392 38.460 -0.017 0.000 1.299 104 Y HN 0.179 nan 8.280 nan 0.000 0.464 105 K N 1.311 121.769 120.400 0.096 0.000 2.276 105 K HA 0.148 4.469 4.320 0.001 0.000 0.283 105 K C -0.932 175.745 176.600 0.127 0.000 1.044 105 K CA -0.456 55.848 56.287 0.029 0.000 0.944 105 K CB 0.503 33.026 32.500 0.040 0.000 1.012 105 K HN 0.898 nan 8.250 nan 0.000 0.472 106 H N 3.384 122.424 119.070 -0.050 0.000 2.886 106 H HA 0.112 4.669 4.556 0.002 0.000 0.329 106 H C -2.152 173.201 175.328 0.042 0.000 1.044 106 H CA -1.336 54.720 56.048 0.014 0.000 1.456 106 H CB 0.361 30.093 29.762 -0.050 0.000 1.464 106 H HN 0.257 nan 8.280 nan 0.000 0.573 107 P HA -0.108 nan 4.420 nan 0.000 0.260 107 P C -0.454 176.753 177.300 -0.154 0.000 1.172 107 P CA 0.745 63.715 63.100 -0.218 0.000 0.760 107 P CB 0.115 31.655 31.700 -0.266 0.000 0.773 108 E N 0.987 121.152 120.200 -0.059 0.000 2.328 108 E HA -0.244 4.106 4.350 0.001 0.000 0.233 108 E C 0.177 176.784 176.600 0.012 0.000 1.219 108 E CA 0.745 57.133 56.400 -0.021 0.000 0.717 108 E CB -1.597 28.088 29.700 -0.024 0.000 1.210 108 E HN 0.431 nan 8.360 nan 0.000 0.381 109 S N -2.516 113.205 115.700 0.036 0.000 2.918 109 S HA 0.322 4.792 4.470 0.001 0.000 0.264 109 S C 1.430 176.062 174.600 0.053 0.000 1.078 109 S CA 0.238 58.487 58.200 0.082 0.000 0.918 109 S CB 1.331 64.661 63.200 0.217 0.000 0.882 109 S HN 0.647 nan 8.310 nan 0.000 0.466 110 G N 2.141 110.968 108.800 0.045 0.000 2.347 110 G HA2 -0.260 3.701 3.960 0.001 0.000 0.247 110 G HA3 -0.260 3.701 3.960 0.001 0.000 0.247 110 G C 0.341 175.244 174.900 0.005 0.000 1.037 110 G CA 0.166 45.279 45.100 0.022 0.000 0.622 110 G HN 1.134 nan 8.290 nan 0.000 0.521 111 A N 0.829 123.653 122.820 0.007 0.000 2.477 111 A HA 0.581 4.902 4.320 0.001 0.000 0.246 111 A C 0.791 178.303 177.584 -0.120 0.000 1.078 111 A CA 1.306 53.315 52.037 -0.047 0.000 0.770 111 A CB 0.200 19.166 19.000 -0.057 0.000 1.011 111 A HN 0.823 nan 8.150 nan 0.000 0.494 112 T N 2.168 116.600 114.554 -0.204 0.000 2.884 112 T HA 0.420 4.771 4.350 0.001 0.000 0.298 112 T C 0.126 174.436 174.700 -0.649 0.000 0.998 112 T CA -0.147 61.706 62.100 -0.412 0.000 1.124 112 T CB 0.737 69.330 68.868 -0.458 0.000 0.931 112 T HN 0.418 nan 8.240 nan 0.000 0.531 113 V N 3.658 123.075 119.914 -0.828 0.000 2.547 113 V HA 0.426 4.547 4.120 0.001 0.000 0.299 113 V C -1.048 174.542 176.094 -0.840 0.000 1.040 113 V CA -0.864 60.941 62.300 -0.826 0.000 0.913 113 V CB 1.080 32.261 31.823 -1.070 0.000 0.992 113 V HN 0.755 nan 8.190 nan 0.000 0.449 114 Y N 1.559 121.747 120.300 -0.187 0.000 2.341 114 Y HA 0.624 5.175 4.550 0.002 0.000 0.338 114 Y C 0.912 176.816 175.900 0.008 0.000 0.965 114 Y CA -0.692 57.367 58.100 -0.067 0.000 1.108 114 Y CB 1.629 40.055 38.460 -0.057 0.000 1.180 114 Y HN 0.761 nan 8.280 nan 0.000 0.458 115 G N 1.738 110.677 108.800 0.231 0.000 2.380 115 G HA2 0.244 4.205 3.960 0.001 0.000 0.242 115 G HA3 0.244 4.205 3.960 0.001 0.000 0.242 115 G C 0.775 175.785 174.900 0.183 0.000 1.298 115 G CA -0.381 44.846 45.100 0.212 0.000 0.878 115 G HN 0.637 nan 8.290 nan 0.000 0.542 116 V N 2.346 122.349 119.914 0.148 0.000 2.223 116 V HA -0.241 3.880 4.120 0.001 0.000 0.244 116 V C 2.932 179.123 176.094 0.161 0.000 1.045 116 V CA 2.186 64.558 62.300 0.119 0.000 1.000 116 V CB -0.903 30.964 31.823 0.073 0.000 0.635 116 V HN 0.889 nan 8.190 nan 0.000 0.445 117 C N 0.770 120.185 119.300 0.192 0.000 2.440 117 C HA -0.101 4.359 4.460 0.001 0.000 0.278 117 C C 3.356 178.527 174.990 0.301 0.000 1.295 117 C CA 1.375 60.560 59.018 0.280 0.000 1.738 117 C CB -1.069 26.860 27.740 0.315 0.000 1.987 117 C HN 0.794 nan 8.230 nan 0.000 0.492 118 S N -0.868 114.995 115.700 0.271 0.000 2.428 118 S HA -0.130 4.341 4.470 0.001 0.000 0.230 118 S C 1.598 176.304 174.600 0.177 0.000 1.014 118 S CA 1.995 60.322 58.200 0.213 0.000 0.957 118 S CB -0.846 62.501 63.200 0.245 0.000 0.784 118 S HN 0.652 nan 8.310 nan 0.000 0.499 119 T N 1.040 115.708 114.554 0.189 0.000 2.857 119 T HA 0.009 4.360 4.350 0.001 0.000 0.266 119 T C 1.409 176.208 174.700 0.165 0.000 1.048 119 T CA 1.236 63.422 62.100 0.145 0.000 1.139 119 T CB -0.541 68.344 68.868 0.028 0.000 0.874 119 T HN 0.588 nan 8.240 nan 0.000 0.455 120 Y N 1.989 122.315 120.300 0.044 0.000 2.128 120 Y HA -0.084 4.467 4.550 0.001 0.000 0.284 120 Y C 1.879 177.808 175.900 0.049 0.000 1.154 120 Y CA 1.104 59.224 58.100 0.033 0.000 1.149 120 Y CB -0.694 37.783 38.460 0.029 0.000 0.976 120 Y HN 0.123 nan 8.280 nan 0.000 0.505 121 L N -0.282 120.847 121.223 -0.158 0.000 2.005 121 L HA -0.199 4.142 4.340 0.001 0.000 0.207 121 L C 2.670 179.434 176.870 -0.176 0.000 1.072 121 L CA 2.065 56.731 54.840 -0.289 0.000 0.744 121 L CB -1.157 40.773 42.059 -0.216 0.000 0.895 121 L HN 0.385 nan 8.230 nan 0.000 0.433 122 T N -4.095 110.430 114.554 -0.048 0.000 2.897 122 T HA -0.222 4.129 4.350 0.001 0.000 0.271 122 T C 1.283 175.881 174.700 -0.171 0.000 1.084 122 T CA 1.425 63.482 62.100 -0.073 0.000 1.123 122 T CB -0.453 68.412 68.868 -0.005 0.000 0.865 122 T HN 0.377 nan 8.240 nan 0.000 0.496 123 H N -0.497 118.502 119.070 -0.118 0.000 2.594 123 H HA 0.526 5.083 4.556 0.001 0.000 0.279 123 H C 0.440 175.689 175.328 -0.133 0.000 1.042 123 H CA -0.920 55.064 56.048 -0.106 0.000 1.177 123 H CB -0.005 29.711 29.762 -0.077 0.000 1.524 123 H HN 0.391 nan 8.280 nan 0.000 0.537 124 I N 1.756 122.251 120.570 -0.126 0.000 2.692 124 I HA -0.039 4.132 4.170 0.001 0.000 0.284 124 I C -0.030 175.998 176.117 -0.147 0.000 1.159 124 I CA -0.090 61.096 61.300 -0.189 0.000 1.423 124 I CB 0.526 38.312 38.000 -0.358 0.000 1.380 124 I HN 0.141 nan 8.210 nan 0.000 0.580 125 E N 7.855 127.990 120.200 -0.108 0.000 2.231 125 E HA 0.362 4.713 4.350 0.001 0.000 0.277 125 E C -2.296 174.242 176.600 -0.103 0.000 0.999 125 E CA -1.938 54.407 56.400 -0.091 0.000 0.827 125 E CB 0.880 30.549 29.700 -0.052 0.000 1.101 125 E HN 0.364 nan 8.360 nan 0.000 0.393 126 P HA 0.002 nan 4.420 nan 0.000 0.265 126 P C 0.731 177.989 177.300 -0.070 0.000 1.187 126 P CA 1.060 64.098 63.100 -0.103 0.000 0.766 126 P CB 0.450 32.100 31.700 -0.085 0.000 0.820 127 G N 1.256 110.018 108.800 -0.064 0.000 2.234 127 G HA2 -0.229 3.732 3.960 0.001 0.000 0.235 127 G HA3 -0.229 3.732 3.960 0.001 0.000 0.235 127 G C 0.418 175.301 174.900 -0.030 0.000 0.997 127 G CA -0.054 45.023 45.100 -0.038 0.000 0.623 127 G HN 0.581 nan 8.290 nan 0.000 0.514 128 S N 1.687 117.365 115.700 -0.037 0.000 2.572 128 S HA 0.456 4.927 4.470 0.001 0.000 0.279 128 S C 0.181 174.783 174.600 0.004 0.000 1.341 128 S CA -0.227 57.966 58.200 -0.013 0.000 1.043 128 S CB 1.156 64.345 63.200 -0.019 0.000 0.887 128 S HN 0.384 nan 8.310 nan 0.000 0.516 129 E N 1.579 121.789 120.200 0.016 0.000 2.249 129 E HA 0.422 4.773 4.350 0.001 0.000 0.280 129 E C -0.801 175.826 176.600 0.045 0.000 1.016 129 E CA -0.352 56.047 56.400 -0.002 0.000 0.830 129 E CB 1.468 31.148 29.700 -0.033 0.000 1.081 129 E HN 0.260 nan 8.360 nan 0.000 0.395 130 V N 2.849 122.775 119.914 0.021 0.000 2.789 130 V HA 0.270 4.391 4.120 0.001 0.000 0.311 130 V C -0.160 175.890 176.094 -0.074 0.000 1.073 130 V CA -1.038 61.300 62.300 0.064 0.000 0.921 130 V CB 2.159 34.069 31.823 0.145 0.000 1.009 130 V HN 0.485 nan 8.190 nan 0.000 0.426 131 K N 4.461 124.839 120.400 -0.037 0.000 2.285 131 K HA 0.624 4.945 4.320 0.001 0.000 0.286 131 K C -1.000 175.549 176.600 -0.085 0.000 1.072 131 K CA -0.039 56.198 56.287 -0.084 0.000 0.913 131 K CB 0.907 33.382 32.500 -0.042 0.000 1.067 131 K HN 0.488 nan 8.250 nan 0.000 0.479 132 I N 2.197 122.697 120.570 -0.117 0.000 2.530 132 I HA 0.264 4.435 4.170 0.001 0.000 0.297 132 I C 0.316 176.429 176.117 -0.006 0.000 1.011 132 I CA -0.670 60.574 61.300 -0.093 0.000 1.107 132 I CB 2.190 40.119 38.000 -0.119 0.000 1.285 132 I HN 0.639 nan 8.210 nan 0.000 0.436 133 T N 1.223 115.789 114.554 0.020 0.000 2.916 133 T HA 0.938 5.289 4.350 0.001 0.000 0.292 133 T C -0.066 174.679 174.700 0.076 0.000 1.064 133 T CA -0.174 61.981 62.100 0.091 0.000 1.011 133 T CB 2.158 71.070 68.868 0.074 0.000 1.152 133 T HN 1.205 nan 8.240 nan 0.000 0.510 134 G N 1.141 110.009 108.800 0.113 0.000 2.337 134 G HA2 0.170 4.131 3.960 0.001 0.000 0.197 134 G HA3 0.170 4.131 3.960 0.001 0.000 0.197 134 G C -3.170 171.789 174.900 0.098 0.000 1.238 134 G CA -0.351 44.793 45.100 0.073 0.000 1.119 134 G HN 0.846 nan 8.290 nan 0.000 0.514 135 P HA 0.549 nan 4.420 nan 0.000 0.276 135 P C -0.115 177.206 177.300 0.034 0.000 1.261 135 P CA 0.402 63.526 63.100 0.040 0.000 0.800 135 P CB 1.573 33.316 31.700 0.073 0.000 1.066 136 V N -5.027 114.901 119.914 0.022 0.000 3.007 136 V HA 0.944 5.065 4.120 0.001 0.000 0.311 136 V C -0.328 175.781 176.094 0.025 0.000 1.120 136 V CA -0.413 61.899 62.300 0.021 0.000 0.980 136 V CB 1.042 32.873 31.823 0.013 0.000 1.033 136 V HN 1.054 nan 8.190 nan 0.000 0.429 137 G N 2.140 110.958 108.800 0.030 0.000 3.067 137 G HA2 0.004 3.964 3.960 0.001 0.000 0.686 137 G HA3 0.004 3.964 3.960 0.001 0.000 0.686 137 G C -0.627 174.305 174.900 0.054 0.000 1.119 137 G CA -0.127 44.998 45.100 0.042 0.000 0.790 137 G HN 1.115 nan 8.290 nan 0.000 0.605 138 K N 0.505 120.943 120.400 0.063 0.000 2.533 138 K HA 0.178 4.498 4.320 0.001 0.000 0.202 138 K C 1.272 177.939 176.600 0.110 0.000 1.096 138 K CA 0.272 56.604 56.287 0.074 0.000 1.056 138 K CB 1.248 33.780 32.500 0.052 0.000 0.890 138 K HN 0.451 nan 8.250 nan 0.000 0.552 139 E N 0.710 120.984 120.200 0.123 0.000 2.385 139 E HA 0.067 4.418 4.350 0.001 0.000 0.194 139 E C 0.890 177.673 176.600 0.305 0.000 1.013 139 E CA 0.844 57.341 56.400 0.162 0.000 0.866 139 E CB 0.441 30.206 29.700 0.108 0.000 0.832 139 E HN 0.006 nan 8.360 nan 0.000 0.500 140 M N 1.397 121.162 119.600 0.275 0.000 2.876 140 M HA 0.286 4.766 4.480 0.001 0.000 0.367 140 M C -0.753 175.706 176.300 0.265 0.000 1.242 140 M CA -0.170 55.336 55.300 0.344 0.000 0.889 140 M CB 0.275 33.056 32.600 0.302 0.000 1.353 140 M HN 0.006 nan 8.290 nan 0.000 0.511 141 L N 1.005 122.346 121.223 0.197 0.000 2.371 141 L HA 0.374 4.715 4.340 0.001 0.000 0.272 141 L C 0.037 176.848 176.870 -0.099 0.000 1.124 141 L CA -0.767 54.108 54.840 0.058 0.000 0.816 141 L CB 0.790 42.889 42.059 0.067 0.000 1.129 141 L HN 0.140 nan 8.230 nan 0.000 0.448 142 L N 5.101 126.151 121.223 -0.287 0.000 2.349 142 L HA 0.419 4.760 4.340 0.001 0.000 0.275 142 L C -2.079 174.602 176.870 -0.315 0.000 1.115 142 L CA -1.182 53.368 54.840 -0.483 0.000 0.820 142 L CB 0.534 42.221 42.059 -0.621 0.000 1.135 142 L HN 0.329 nan 8.230 nan 0.000 0.445 143 P HA 0.148 nan 4.420 nan 0.000 0.269 143 P C -0.528 176.691 177.300 -0.134 0.000 1.209 143 P CA -0.041 62.913 63.100 -0.242 0.000 0.776 143 P CB 0.544 32.008 31.700 -0.394 0.000 0.876 144 D N -0.864 119.501 120.400 -0.059 0.000 2.277 144 D HA -0.082 4.559 4.640 0.001 0.000 0.208 144 D C 0.271 176.678 176.300 0.179 0.000 0.962 144 D CA 0.722 54.718 54.000 -0.007 0.000 0.865 144 D CB -0.321 40.478 40.800 -0.000 0.000 0.939 144 D HN 0.455 nan 8.370 nan 0.000 0.510 145 D N 0.959 121.444 120.400 0.142 0.000 2.389 145 D HA -0.028 4.613 4.640 0.001 0.000 0.263 145 D C -1.407 175.033 176.300 0.234 0.000 1.255 145 D CA -1.523 52.571 54.000 0.157 0.000 0.914 145 D CB 1.074 41.943 40.800 0.115 0.000 1.116 145 D HN 0.045 nan 8.370 nan 0.000 0.502 146 P HA -0.068 nan 4.420 nan 0.000 0.237 146 P C 0.328 177.524 177.300 -0.173 0.000 1.178 146 P CA 0.565 63.628 63.100 -0.062 0.000 0.766 146 P CB 0.506 32.076 31.700 -0.217 0.000 0.876 147 E N -0.264 119.898 120.200 -0.063 0.000 2.472 147 E HA 0.176 4.526 4.350 0.001 0.000 0.196 147 E C 1.122 177.727 176.600 0.008 0.000 1.033 147 E CA -0.158 56.185 56.400 -0.096 0.000 0.886 147 E CB -0.086 29.594 29.700 -0.033 0.000 0.944 147 E HN 0.184 nan 8.360 nan 0.000 0.492 148 A N 1.590 124.492 122.820 0.137 0.000 2.448 148 A HA 0.103 4.424 4.320 0.001 0.000 0.239 148 A C 0.167 177.953 177.584 0.337 0.000 1.080 148 A CA 0.024 52.207 52.037 0.243 0.000 0.779 148 A CB -0.073 19.077 19.000 0.249 0.000 1.026 148 A HN 0.124 nan 8.150 nan 0.000 0.499 149 N N -0.638 118.271 118.700 0.348 0.000 2.430 149 N HA 0.515 5.255 4.740 0.001 0.000 0.292 149 N C -1.456 174.285 175.510 0.386 0.000 1.051 149 N CA -0.561 52.733 53.050 0.405 0.000 0.917 149 N CB 1.791 40.510 38.487 0.386 0.000 1.164 149 N HN 0.334 nan 8.380 nan 0.000 0.484 150 V N 3.563 123.682 119.914 0.342 0.000 2.409 150 V HA 0.374 4.494 4.120 0.001 0.000 0.290 150 V C -0.212 176.027 176.094 0.241 0.000 1.017 150 V CA -0.607 61.855 62.300 0.269 0.000 0.841 150 V CB 1.110 32.980 31.823 0.078 0.000 1.003 150 V HN 0.583 nan 8.190 nan 0.000 0.426 151 I N 5.702 126.434 120.570 0.271 0.000 2.353 151 I HA 0.492 4.663 4.170 0.001 0.000 0.293 151 I C -0.155 176.074 176.117 0.186 0.000 0.992 151 I CA -0.161 61.256 61.300 0.194 0.000 1.268 151 I CB 1.442 39.533 38.000 0.153 0.000 1.387 151 I HN 0.464 nan 8.210 nan 0.000 0.478 152 M N 7.724 127.402 119.600 0.131 0.000 2.142 152 M HA 0.473 4.954 4.480 0.001 0.000 0.299 152 M C -1.197 175.142 176.300 0.065 0.000 0.960 152 M CA -0.321 55.062 55.300 0.139 0.000 0.920 152 M CB 1.788 34.482 32.600 0.158 0.000 1.541 152 M HN 0.344 nan 8.290 nan 0.000 0.429 153 L N 3.288 124.542 121.223 0.053 0.000 2.294 153 L HA 0.939 5.280 4.340 0.001 0.000 0.283 153 L C -0.304 176.620 176.870 0.090 0.000 1.015 153 L CA -0.567 54.302 54.840 0.049 0.000 0.831 153 L CB 1.306 43.374 42.059 0.015 0.000 1.217 153 L HN 0.811 nan 8.230 nan 0.000 0.420 154 A N 1.975 124.883 122.820 0.146 0.000 2.539 154 A HA 0.911 5.231 4.320 0.001 0.000 0.296 154 A C -0.455 177.335 177.584 0.343 0.000 1.073 154 A CA -0.536 51.606 52.037 0.176 0.000 0.700 154 A CB 2.113 21.145 19.000 0.053 0.000 1.296 154 A HN 0.587 nan 8.150 nan 0.000 0.405 155 T N -0.882 113.850 114.554 0.298 0.000 2.886 155 T HA 0.701 5.052 4.350 0.001 0.000 0.292 155 T C 0.801 175.695 174.700 0.324 0.000 1.012 155 T CA 0.392 62.680 62.100 0.313 0.000 0.982 155 T CB 1.084 70.063 68.868 0.186 0.000 1.018 155 T HN 2.634 nan 8.240 nan 0.000 0.451 156 G N 3.039 112.044 108.800 0.342 0.000 2.634 156 G HA2 -0.394 3.566 3.960 0.001 0.000 0.309 156 G HA3 -0.394 3.566 3.960 0.001 0.000 0.309 156 G C 1.172 176.274 174.900 0.337 0.000 1.265 156 G CA 1.513 46.782 45.100 0.281 0.000 0.998 156 G HN 2.008 nan 8.290 nan 0.000 0.551 157 T N -0.694 113.985 114.554 0.208 0.000 3.155 157 T HA 0.270 4.621 4.350 0.001 0.000 0.264 157 T C 2.243 177.018 174.700 0.124 0.000 1.160 157 T CA 1.429 63.632 62.100 0.172 0.000 1.075 157 T CB -0.317 68.639 68.868 0.148 0.000 0.921 157 T HN 1.681 nan 8.240 nan 0.000 0.533 158 G N 1.201 110.080 108.800 0.131 0.000 2.625 158 G HA2 -0.018 3.943 3.960 0.001 0.000 0.214 158 G HA3 -0.018 3.943 3.960 0.001 0.000 0.214 158 G C 1.188 176.082 174.900 -0.011 0.000 1.132 158 G CA 0.265 45.407 45.100 0.070 0.000 0.782 158 G HN 0.558 nan 8.290 nan 0.000 0.538 159 I N 1.151 121.700 120.570 -0.036 0.000 2.614 159 I HA 0.099 4.270 4.170 0.001 0.000 0.258 159 I C 2.784 178.764 176.117 -0.228 0.000 1.189 159 I CA 0.765 61.910 61.300 -0.258 0.000 1.462 159 I CB -0.150 37.600 38.000 -0.417 0.000 1.092 159 I HN 0.169 nan 8.210 nan 0.000 0.442 160 A N 2.319 125.067 122.820 -0.121 0.000 1.870 160 A HA -0.203 4.118 4.320 0.001 0.000 0.219 160 A C 0.168 177.539 177.584 -0.356 0.000 1.224 160 A CA 2.557 54.487 52.037 -0.179 0.000 0.650 160 A CB -2.467 16.491 19.000 -0.070 0.000 0.836 160 A HN 0.444 nan 8.150 nan 0.000 0.454 161 P HA -0.150 nan 4.420 nan 0.000 0.220 161 P C 1.396 178.010 177.300 -1.143 0.000 1.148 161 P CA 1.349 64.055 63.100 -0.656 0.000 0.803 161 P CB -0.268 31.168 31.700 -0.440 0.000 0.782 162 M N -0.202 118.973 119.600 -0.709 0.000 2.159 162 M HA -0.090 4.391 4.480 0.001 0.000 0.263 162 M C 2.432 178.425 176.300 -0.512 0.000 1.063 162 M CA 1.423 56.403 55.300 -0.533 0.000 1.110 162 M CB -1.794 30.655 32.600 -0.251 0.000 1.374 162 M HN -0.018 nan 8.290 nan 0.000 0.411 163 R N 0.628 120.759 120.500 -0.615 0.000 2.096 163 R HA -0.141 4.199 4.340 0.001 0.000 0.235 163 R C 2.299 178.161 176.300 -0.729 0.000 1.127 163 R CA 2.162 57.737 56.100 -0.874 0.000 0.968 163 R CB -0.270 29.263 30.300 -1.278 0.000 0.861 163 R HN 0.548 nan 8.270 nan 0.000 0.440 164 T N -1.519 112.649 114.554 -0.642 0.000 2.821 164 T HA -0.143 4.208 4.350 0.001 0.000 0.267 164 T C 1.644 176.198 174.700 -0.243 0.000 1.046 164 T CA 1.106 62.951 62.100 -0.425 0.000 1.139 164 T CB -0.428 68.205 68.868 -0.392 0.000 0.871 164 T HN 0.254 nan 8.240 nan 0.000 0.454 165 Y N 1.690 121.825 120.300 -0.275 0.000 2.153 165 Y HA 0.273 4.824 4.550 0.001 0.000 0.289 165 Y C 2.532 178.279 175.900 -0.253 0.000 1.127 165 Y CA -0.268 57.642 58.100 -0.317 0.000 1.131 165 Y CB -1.131 37.071 38.460 -0.430 0.000 0.995 165 Y HN 0.172 nan 8.280 nan 0.000 0.505 166 L N -1.846 119.378 121.223 0.002 0.000 2.083 166 L HA -0.252 4.089 4.340 0.001 0.000 0.209 166 L C 2.487 179.489 176.870 0.220 0.000 1.083 166 L CA 1.334 56.213 54.840 0.066 0.000 0.752 166 L CB -0.598 41.556 42.059 0.159 0.000 0.899 166 L HN 0.390 nan 8.230 nan 0.000 0.433 167 W N 0.314 121.511 121.300 -0.172 0.000 2.379 167 W HA -0.190 4.471 4.660 0.001 0.000 0.307 167 W C 2.871 179.331 176.519 -0.097 0.000 1.200 167 W CA 0.544 57.823 57.345 -0.111 0.000 1.297 167 W CB -0.145 29.250 29.460 -0.108 0.000 1.140 167 W HN 0.166 nan 8.180 nan 0.000 0.507 168 R N 0.403 120.979 120.500 0.127 0.000 2.096 168 R HA -0.187 4.153 4.340 0.001 0.000 0.235 168 R C 2.103 178.407 176.300 0.007 0.000 1.127 168 R CA 1.672 57.807 56.100 0.058 0.000 0.968 168 R CB -0.399 29.887 30.300 -0.023 0.000 0.861 168 R HN 0.161 nan 8.270 nan 0.000 0.440 169 M N -1.016 118.458 119.600 -0.210 0.000 2.156 169 M HA -0.028 4.453 4.480 0.001 0.000 0.264 169 M C 0.885 176.719 176.300 -0.776 0.000 1.067 169 M CA 1.506 56.425 55.300 -0.636 0.000 1.131 169 M CB 0.194 31.940 32.600 -1.424 0.000 1.368 169 M HN 0.097 nan 8.290 nan 0.000 0.416 170 F N -0.629 119.182 119.950 -0.232 0.000 2.728 170 F HA 0.306 4.834 4.527 0.001 0.000 0.314 170 F C 0.751 176.453 175.800 -0.163 0.000 1.094 170 F CA -0.579 57.228 58.000 -0.323 0.000 1.217 170 F CB 0.016 38.761 39.000 -0.424 0.000 1.056 170 F HN -0.130 nan 8.300 nan 0.000 0.577 171 K N 1.665 122.047 120.400 -0.031 0.000 2.368 171 K HA 0.009 4.330 4.320 0.001 0.000 0.282 171 K C 0.691 177.293 176.600 0.003 0.000 1.035 171 K CA -0.096 56.138 56.287 -0.089 0.000 0.973 171 K CB 0.665 33.070 32.500 -0.158 0.000 0.957 171 K HN -0.053 nan 8.250 nan 0.000 0.474 172 D N 3.571 123.979 120.400 0.014 0.000 2.106 172 D HA -0.226 4.414 4.640 0.001 0.000 0.191 172 D C 1.568 177.878 176.300 0.016 0.000 0.997 172 D CA 1.980 56.001 54.000 0.035 0.000 0.834 172 D CB -0.224 40.587 40.800 0.019 0.000 0.956 172 D HN 0.721 nan 8.370 nan 0.000 0.448 173 A N 1.039 123.858 122.820 -0.001 0.000 1.972 173 A HA -0.184 4.137 4.320 0.001 0.000 0.219 173 A C 2.055 179.633 177.584 -0.010 0.000 1.169 173 A CA 1.288 53.320 52.037 -0.008 0.000 0.635 173 A CB -0.227 18.769 19.000 -0.006 0.000 0.810 173 A HN 0.084 nan 8.150 nan 0.000 0.446 174 E N 0.080 120.292 120.200 0.019 0.000 2.046 174 E HA -0.137 4.214 4.350 0.001 0.000 0.190 174 E C 2.233 178.860 176.600 0.045 0.000 0.982 174 E CA 0.978 57.410 56.400 0.053 0.000 0.800 174 E CB -0.345 29.413 29.700 0.097 0.000 0.756 174 E HN 0.640 nan 8.360 nan 0.000 0.449 175 R N 0.746 121.270 120.500 0.040 0.000 2.105 175 R HA -0.092 4.248 4.340 0.001 0.000 0.239 175 R C 2.306 178.622 176.300 0.026 0.000 1.135 175 R CA 1.334 57.458 56.100 0.039 0.000 0.967 175 R CB -0.353 29.974 30.300 0.044 0.000 0.861 175 R HN 0.093 nan 8.270 nan 0.000 0.442 176 A N 0.889 123.715 122.820 0.010 0.000 1.969 176 A HA 0.000 4.321 4.320 0.001 0.000 0.218 176 A C 2.203 179.772 177.584 -0.026 0.000 1.169 176 A CA 1.497 53.531 52.037 -0.005 0.000 0.635 176 A CB -0.320 18.673 19.000 -0.012 0.000 0.810 176 A HN 0.383 nan 8.150 nan 0.000 0.445 177 A N -0.621 122.166 122.820 -0.055 0.000 2.132 177 A HA 0.114 4.435 4.320 0.001 0.000 0.213 177 A C 0.559 178.119 177.584 -0.040 0.000 1.154 177 A CA 0.235 52.201 52.037 -0.119 0.000 0.753 177 A CB -0.012 18.791 19.000 -0.329 0.000 0.826 177 A HN 0.411 nan 8.150 nan 0.000 0.469 178 N N 0.693 119.415 118.700 0.038 0.000 3.012 178 N HA 0.182 4.922 4.740 0.001 0.000 0.270 178 N C -2.324 173.238 175.510 0.087 0.000 1.469 178 N CA -1.387 51.725 53.050 0.102 0.000 0.928 178 N CB 0.956 39.549 38.487 0.177 0.000 1.219 178 N HN 0.242 nan 8.380 nan 0.000 0.492 179 P HA -0.195 nan 4.420 nan 0.000 0.218 179 P C 1.070 178.403 177.300 0.054 0.000 1.148 179 P CA 1.372 64.497 63.100 0.041 0.000 0.822 179 P CB 0.475 32.190 31.700 0.026 0.000 0.784 180 E N -0.455 119.791 120.200 0.077 0.000 2.418 180 E HA -0.173 4.178 4.350 0.001 0.000 0.197 180 E C -0.155 176.542 176.600 0.161 0.000 1.026 180 E CA 0.437 56.892 56.400 0.091 0.000 0.862 180 E CB -0.610 29.137 29.700 0.079 0.000 0.799 180 E HN 0.305 nan 8.360 nan 0.000 0.518 181 Y N 2.003 122.307 120.300 0.006 0.000 2.749 181 Y HA 0.256 4.807 4.550 0.001 0.000 0.343 181 Y C -0.877 175.029 175.900 0.010 0.000 1.015 181 Y CA -0.953 57.150 58.100 0.006 0.000 1.270 181 Y CB 0.645 39.100 38.460 -0.008 0.000 1.097 181 Y HN -0.189 nan 8.280 nan 0.000 0.571 182 Q N 6.060 125.725 119.800 -0.226 0.000 2.509 182 Q HA 0.150 4.491 4.340 0.001 0.000 0.236 182 Q C -0.863 174.931 176.000 -0.345 0.000 1.073 182 Q CA -0.647 55.029 55.803 -0.210 0.000 0.867 182 Q CB 0.883 29.565 28.738 -0.093 0.000 1.181 182 Q HN 0.695 nan 8.270 nan 0.000 0.526 183 F N 3.379 122.917 119.950 -0.686 0.000 2.602 183 F HA -0.068 4.460 4.527 0.001 0.000 0.385 183 F C 1.036 176.658 175.800 -0.297 0.000 1.063 183 F CA 0.777 58.389 58.000 -0.646 0.000 1.233 183 F CB 0.499 39.027 39.000 -0.786 0.000 1.067 183 F HN 0.351 nan 8.300 nan 0.000 0.564 184 K N 3.714 123.565 120.400 -0.916 0.000 2.609 184 K HA 0.373 4.694 4.320 0.001 0.000 0.195 184 K C 0.493 176.700 176.600 -0.654 0.000 1.144 184 K CA -0.112 55.842 56.287 -0.555 0.000 1.084 184 K CB 0.170 32.512 32.500 -0.263 0.000 0.877 184 K HN 0.666 nan 8.250 nan 0.000 0.540 185 G N 1.098 109.063 108.800 -1.392 0.000 2.630 185 G HA2 0.389 4.350 3.960 0.001 0.000 0.223 185 G HA3 0.389 4.350 3.960 0.001 0.000 0.223 185 G C -1.236 173.605 174.900 -0.100 0.000 1.434 185 G CA -0.513 44.200 45.100 -0.645 0.000 1.057 185 G HN 0.179 nan 8.290 nan 0.000 0.570 186 F N 0.233 120.293 119.950 0.183 0.000 2.518 186 F HA 0.686 5.214 4.527 0.001 0.000 0.323 186 F C -0.308 175.816 175.800 0.539 0.000 1.129 186 F CA -1.025 57.191 58.000 0.359 0.000 0.920 186 F CB 2.193 41.313 39.000 0.200 0.000 1.160 186 F HN 0.268 nan 8.300 nan 0.000 0.440 187 S N 5.252 120.874 115.700 -0.130 0.000 2.500 187 S HA 0.465 4.936 4.470 0.001 0.000 0.301 187 S C -2.139 172.257 174.600 -0.340 0.000 1.092 187 S CA -0.468 57.705 58.200 -0.045 0.000 1.030 187 S CB 1.511 64.884 63.200 0.288 0.000 1.031 187 S HN 0.657 nan 8.310 nan 0.000 0.483 188 W N 4.709 125.802 121.300 -0.346 0.000 2.647 188 W HA 0.584 5.245 4.660 0.001 0.000 0.328 188 W C -2.155 174.329 176.519 -0.060 0.000 1.018 188 W CA -1.526 55.627 57.345 -0.319 0.000 1.245 188 W CB 0.799 30.127 29.460 -0.220 0.000 1.356 188 W HN 0.488 nan 8.180 nan 0.000 0.443 189 L N 7.258 128.683 121.223 0.338 0.000 2.282 189 L HA 0.674 5.015 4.340 0.001 0.000 0.288 189 L C -1.301 175.681 176.870 0.187 0.000 1.033 189 L CA -0.533 54.459 54.840 0.253 0.000 0.807 189 L CB 1.565 43.862 42.059 0.396 0.000 1.209 189 L HN 0.089 nan 8.230 nan 0.000 0.423 190 V N 6.346 126.309 119.914 0.082 0.000 2.334 190 V HA 0.401 4.522 4.120 0.001 0.000 0.281 190 V C -0.760 175.507 176.094 0.287 0.000 1.016 190 V CA -0.421 61.944 62.300 0.110 0.000 0.832 190 V CB 0.999 32.781 31.823 -0.068 0.000 0.999 190 V HN 0.601 nan 8.190 nan 0.000 0.439 191 F N 3.968 124.037 119.950 0.198 0.000 2.449 191 F HA 0.834 5.362 4.527 0.002 0.000 0.342 191 F C 0.444 176.381 175.800 0.227 0.000 1.127 191 F CA -1.596 56.546 58.000 0.235 0.000 0.975 191 F CB 1.665 40.867 39.000 0.336 0.000 1.146 191 F HN 0.507 nan 8.300 nan 0.000 0.444 192 G N 5.514 114.487 108.800 0.289 0.000 2.368 192 G HA2 0.606 4.567 3.960 0.001 0.000 0.320 192 G HA3 0.606 4.567 3.960 0.001 0.000 0.320 192 G C -1.508 173.314 174.900 -0.129 0.000 1.158 192 G CA -0.546 44.592 45.100 0.063 0.000 0.912 192 G HN 0.910 nan 8.290 nan 0.000 0.456 193 V N 0.175 119.952 119.914 -0.229 0.000 3.188 193 V HA 0.712 4.833 4.120 0.001 0.000 0.305 193 V C -2.158 173.859 176.094 -0.127 0.000 1.232 193 V CA -1.936 60.227 62.300 -0.228 0.000 1.043 193 V CB 2.217 33.772 31.823 -0.447 0.000 1.068 193 V HN 0.426 nan 8.190 nan 0.000 0.439 194 P HA 0.054 nan 4.420 nan 0.000 0.220 194 P C 0.524 177.775 177.300 -0.081 0.000 1.152 194 P CA 1.792 64.863 63.100 -0.048 0.000 0.812 194 P CB 0.200 31.897 31.700 -0.005 0.000 0.792 195 T N -6.211 108.276 114.554 -0.112 0.000 2.816 195 T HA 0.341 4.691 4.350 0.001 0.000 0.299 195 T C 0.908 175.511 174.700 -0.161 0.000 1.230 195 T CA -0.373 61.660 62.100 -0.112 0.000 1.007 195 T CB 1.006 69.829 68.868 -0.075 0.000 1.289 195 T HN -0.322 nan 8.240 nan 0.000 0.508 196 T N 1.887 116.354 114.554 -0.145 0.000 2.746 196 T HA 0.037 4.388 4.350 0.001 0.000 0.267 196 T C -1.086 173.526 174.700 -0.147 0.000 1.039 196 T CA 1.857 63.851 62.100 -0.176 0.000 1.142 196 T CB -1.350 67.448 68.868 -0.115 0.000 0.866 196 T HN 0.533 nan 8.240 nan 0.000 0.444 197 P HA 0.008 nan 4.420 nan 0.000 0.222 197 P C 0.685 177.930 177.300 -0.091 0.000 1.147 197 P CA 0.958 64.012 63.100 -0.077 0.000 0.790 197 P CB -0.156 31.511 31.700 -0.055 0.000 0.780 198 N N -1.210 117.419 118.700 -0.119 0.000 2.398 198 N HA 0.087 4.827 4.740 0.001 0.000 0.188 198 N C 0.144 175.547 175.510 -0.179 0.000 1.122 198 N CA -0.042 52.933 53.050 -0.125 0.000 0.866 198 N CB -0.348 38.068 38.487 -0.118 0.000 0.970 198 N HN 0.128 nan 8.380 nan 0.000 0.462 199 I N 2.284 122.724 120.570 -0.215 0.000 2.460 199 I HA -0.011 4.159 4.170 0.001 0.000 0.297 199 I C -0.145 175.988 176.117 0.027 0.000 1.139 199 I CA -0.107 61.060 61.300 -0.222 0.000 1.340 199 I CB -0.044 37.766 38.000 -0.318 0.000 1.444 199 I HN -0.013 nan 8.210 nan 0.000 0.557 200 L N 7.861 129.188 121.223 0.174 0.000 2.499 200 L HA -0.007 4.333 4.340 0.001 0.000 0.273 200 L C 0.255 177.208 176.870 0.138 0.000 1.195 200 L CA -0.137 54.704 54.840 0.002 0.000 0.882 200 L CB -0.372 41.683 42.059 -0.006 0.000 1.133 200 L HN 0.586 nan 8.230 nan 0.000 0.483 201 Y N 0.595 120.998 120.300 0.172 0.000 4.409 201 Y HA -0.345 4.206 4.550 0.001 0.000 0.228 201 Y C 1.737 177.789 175.900 0.252 0.000 1.108 201 Y CA 1.005 59.221 58.100 0.193 0.000 1.955 201 Y CB -1.980 36.597 38.460 0.196 0.000 1.615 201 Y HN 0.627 nan 8.280 nan 0.000 0.665 202 K N 0.685 121.262 120.400 0.295 0.000 2.032 202 K HA -0.325 3.995 4.320 0.001 0.000 0.218 202 K C 1.591 178.352 176.600 0.268 0.000 1.054 202 K CA 2.445 58.903 56.287 0.285 0.000 0.941 202 K CB -0.047 32.538 32.500 0.142 0.000 0.720 202 K HN 0.445 nan 8.250 nan 0.000 0.449 203 E N 0.686 121.002 120.200 0.194 0.000 2.070 203 E HA -0.208 4.142 4.350 0.001 0.000 0.197 203 E C 1.915 178.604 176.600 0.149 0.000 1.004 203 E CA 2.011 58.500 56.400 0.149 0.000 0.805 203 E CB -0.130 29.634 29.700 0.107 0.000 0.744 203 E HN 0.429 nan 8.360 nan 0.000 0.451 204 E N 0.034 120.349 120.200 0.192 0.000 2.107 204 E HA -0.060 4.291 4.350 0.001 0.000 0.191 204 E C 2.052 178.708 176.600 0.093 0.000 0.982 204 E CA 0.559 57.019 56.400 0.099 0.000 0.809 204 E CB -0.111 29.682 29.700 0.155 0.000 0.756 204 E HN 0.183 nan 8.360 nan 0.000 0.459 205 L N 0.850 122.244 121.223 0.285 0.000 2.056 205 L HA -0.173 4.168 4.340 0.001 0.000 0.207 205 L C 2.128 179.178 176.870 0.300 0.000 1.078 205 L CA 1.295 56.331 54.840 0.326 0.000 0.749 205 L CB -0.346 42.008 42.059 0.492 0.000 0.901 205 L HN 0.167 nan 8.230 nan 0.000 0.433 206 E N -0.135 120.221 120.200 0.259 0.000 2.208 206 E HA -0.184 4.167 4.350 0.001 0.000 0.193 206 E C 1.950 178.619 176.600 0.116 0.000 0.988 206 E CA 0.690 57.209 56.400 0.199 0.000 0.828 206 E CB 0.010 29.823 29.700 0.188 0.000 0.763 206 E HN 0.540 nan 8.360 nan 0.000 0.478 207 E N 0.776 121.017 120.200 0.069 0.000 2.106 207 E HA -0.143 4.208 4.350 0.001 0.000 0.192 207 E C 2.119 178.709 176.600 -0.017 0.000 0.984 207 E CA 0.684 57.087 56.400 0.005 0.000 0.806 207 E CB -0.022 29.657 29.700 -0.034 0.000 0.750 207 E HN 0.291 nan 8.360 nan 0.000 0.458 208 I N 0.946 121.498 120.570 -0.030 0.000 2.252 208 I HA -0.284 3.886 4.170 0.001 0.000 0.245 208 I C 2.745 178.887 176.117 0.042 0.000 1.102 208 I CA 1.102 62.350 61.300 -0.086 0.000 1.385 208 I CB -0.247 37.535 38.000 -0.364 0.000 1.064 208 I HN 0.129 nan 8.210 nan 0.000 0.414 209 Q N 0.420 120.358 119.800 0.231 0.000 2.124 209 Q HA -0.235 4.105 4.340 0.001 0.000 0.202 209 Q C 2.299 178.337 176.000 0.063 0.000 0.977 209 Q CA 1.330 57.273 55.803 0.234 0.000 0.850 209 Q CB 0.141 28.973 28.738 0.157 0.000 0.901 209 Q HN 0.463 nan 8.270 nan 0.000 0.429 210 Q N 0.171 119.986 119.800 0.024 0.000 2.119 210 Q HA -0.142 4.199 4.340 0.001 0.000 0.201 210 Q C 1.737 177.683 176.000 -0.089 0.000 0.972 210 Q CA 1.195 56.983 55.803 -0.026 0.000 0.847 210 Q CB -0.064 28.661 28.738 -0.022 0.000 0.903 210 Q HN 0.292 nan 8.270 nan 0.000 0.433 211 K N -0.711 119.601 120.400 -0.146 0.000 2.243 211 K HA -0.067 4.253 4.320 0.001 0.000 0.201 211 K C -0.059 176.195 176.600 -0.578 0.000 1.051 211 K CA 0.584 56.656 56.287 -0.358 0.000 0.970 211 K CB 0.378 32.623 32.500 -0.426 0.000 0.755 211 K HN 0.055 nan 8.250 nan 0.000 0.465 212 Y N 0.786 121.012 120.300 -0.124 0.000 2.480 212 Y HA 0.253 4.804 4.550 0.001 0.000 0.356 212 Y C -2.002 173.871 175.900 -0.046 0.000 0.922 212 Y CA -2.273 55.755 58.100 -0.119 0.000 1.146 212 Y CB 1.274 39.514 38.460 -0.367 0.000 1.185 212 Y HN 0.115 nan 8.280 nan 0.000 0.624 213 P HA -0.175 nan 4.420 nan 0.000 0.219 213 P C 0.385 177.735 177.300 0.084 0.000 1.146 213 P CA 1.669 64.795 63.100 0.043 0.000 0.808 213 P CB 0.596 32.292 31.700 -0.005 0.000 0.779 214 D N -0.953 119.518 120.400 0.119 0.000 2.350 214 D HA 0.028 4.669 4.640 0.001 0.000 0.213 214 D C 0.896 177.366 176.300 0.282 0.000 1.031 214 D CA 0.435 54.514 54.000 0.132 0.000 0.861 214 D CB -0.097 40.749 40.800 0.078 0.000 0.926 214 D HN 0.327 nan 8.370 nan 0.000 0.520 215 N N -0.761 118.159 118.700 0.368 0.000 2.210 215 N HA 0.085 4.826 4.740 0.001 0.000 0.203 215 N C -0.588 175.254 175.510 0.553 0.000 1.175 215 N CA -0.171 53.196 53.050 0.528 0.000 0.894 215 N CB 1.028 39.849 38.487 0.558 0.000 1.041 215 N HN -0.062 nan 8.380 nan 0.000 0.506 216 F N 1.337 121.357 119.950 0.116 0.000 2.573 216 F HA 0.491 5.019 4.527 0.001 0.000 0.316 216 F C -1.088 174.683 175.800 -0.049 0.000 1.148 216 F CA -1.205 56.756 58.000 -0.064 0.000 0.940 216 F CB 1.342 40.169 39.000 -0.288 0.000 1.214 216 F HN -0.311 nan 8.300 nan 0.000 0.448 217 R N 6.049 126.042 120.500 -0.844 0.000 2.562 217 R HA 0.754 5.095 4.340 0.001 0.000 0.298 217 R C -2.218 173.480 176.300 -1.004 0.000 0.961 217 R CA -0.897 54.726 56.100 -0.795 0.000 0.881 217 R CB 1.647 31.471 30.300 -0.793 0.000 1.159 217 R HN 0.729 nan 8.270 nan 0.000 0.450 218 L N 3.145 123.941 121.223 -0.713 0.000 2.349 218 L HA 0.531 4.872 4.340 0.001 0.000 0.278 218 L C -1.428 175.277 176.870 -0.274 0.000 0.996 218 L CA 0.141 54.703 54.840 -0.464 0.000 0.825 218 L CB 2.313 44.141 42.059 -0.385 0.000 1.243 218 L HN 0.662 nan 8.230 nan 0.000 0.412 219 T N 4.502 119.014 114.554 -0.070 0.000 2.848 219 T HA 0.573 4.923 4.350 0.001 0.000 0.285 219 T C -1.200 173.539 174.700 0.066 0.000 0.995 219 T CA -0.205 61.898 62.100 0.005 0.000 0.970 219 T CB 0.782 69.801 68.868 0.252 0.000 0.976 219 T HN 0.260 nan 8.240 nan 0.000 0.441 220 Y N 0.908 121.306 120.300 0.162 0.000 2.457 220 Y HA 0.696 5.246 4.550 0.001 0.000 0.333 220 Y C 0.243 176.195 175.900 0.086 0.000 1.119 220 Y CA -1.831 56.343 58.100 0.122 0.000 1.143 220 Y CB 1.490 39.993 38.460 0.072 0.000 1.230 220 Y HN 0.747 nan 8.280 nan 0.000 0.469 221 A N 3.531 126.486 122.820 0.226 0.000 2.545 221 A HA 0.649 4.970 4.320 0.001 0.000 0.300 221 A C -1.082 176.509 177.584 0.012 0.000 1.252 221 A CA -0.494 51.608 52.037 0.110 0.000 0.753 221 A CB -0.538 18.536 19.000 0.122 0.000 1.144 221 A HN 0.707 nan 8.150 nan 0.000 0.457 222 I N 3.124 123.680 120.570 -0.024 0.000 2.347 222 I HA 0.107 4.277 4.170 0.001 0.000 0.283 222 I C 1.620 177.660 176.117 -0.128 0.000 1.058 222 I CA -0.286 60.960 61.300 -0.091 0.000 1.202 222 I CB 1.463 39.410 38.000 -0.088 0.000 1.386 222 I HN 0.745 nan 8.210 nan 0.000 0.475 223 S N 5.319 120.911 115.700 -0.181 0.000 2.400 223 S HA -0.148 4.323 4.470 0.001 0.000 0.232 223 S C 1.670 176.166 174.600 -0.175 0.000 1.025 223 S CA 0.830 58.853 58.200 -0.295 0.000 0.993 223 S CB -0.069 62.938 63.200 -0.321 0.000 0.808 223 S HN 0.586 nan 8.310 nan 0.000 0.478 224 R N 0.904 121.344 120.500 -0.100 0.000 2.334 224 R HA 0.354 4.695 4.340 0.001 0.000 0.216 224 R C 0.835 177.102 176.300 -0.055 0.000 0.905 224 R CA 0.360 56.422 56.100 -0.063 0.000 1.064 224 R CB -0.319 29.957 30.300 -0.040 0.000 1.046 224 R HN 0.681 nan 8.270 nan 0.000 0.508 225 E N -0.233 119.929 120.200 -0.063 0.000 2.541 225 E HA 0.136 4.487 4.350 0.001 0.000 0.219 225 E C -0.255 176.322 176.600 -0.037 0.000 0.922 225 E CA 0.076 56.450 56.400 -0.043 0.000 1.095 225 E CB 0.956 30.632 29.700 -0.040 0.000 1.112 225 E HN 0.147 nan 8.360 nan 0.000 0.516 226 Q N 0.480 120.246 119.800 -0.056 0.000 2.421 226 Q HA 0.478 4.818 4.340 0.001 0.000 0.280 226 Q C -1.135 174.820 176.000 -0.075 0.000 1.085 226 Q CA -0.667 55.108 55.803 -0.046 0.000 0.807 226 Q CB 2.809 31.531 28.738 -0.026 0.000 1.405 226 Q HN -0.161 nan 8.270 nan 0.000 0.419 227 K N 1.414 121.784 120.400 -0.050 0.000 2.422 227 K HA 0.338 4.659 4.320 0.001 0.000 0.251 227 K C -0.705 175.875 176.600 -0.032 0.000 0.933 227 K CA -0.721 55.534 56.287 -0.055 0.000 0.798 227 K CB 1.960 34.439 32.500 -0.034 0.000 1.238 227 K HN 0.708 nan 8.250 nan 0.000 0.428 228 N N 1.325 120.007 118.700 -0.030 0.000 2.317 228 N HA 0.106 4.847 4.740 0.001 0.000 0.245 228 N C -2.010 173.500 175.510 0.001 0.000 1.294 228 N CA -1.297 51.749 53.050 -0.006 0.000 0.924 228 N CB 0.457 38.951 38.487 0.011 0.000 1.186 228 N HN 0.058 nan 8.380 nan 0.000 0.495 229 P HA -0.126 nan 4.420 nan 0.000 0.219 229 P C 0.671 177.974 177.300 0.006 0.000 1.146 229 P CA 1.420 64.522 63.100 0.003 0.000 0.808 229 P CB 0.107 31.807 31.700 -0.000 0.000 0.779 230 Q N -1.914 117.893 119.800 0.011 0.000 2.472 230 Q HA 0.225 4.566 4.340 0.001 0.000 0.208 230 Q C 1.573 177.581 176.000 0.014 0.000 0.958 230 Q CA 1.027 56.839 55.803 0.015 0.000 0.932 230 Q CB -0.623 28.129 28.738 0.023 0.000 1.007 230 Q HN 0.235 nan 8.270 nan 0.000 0.508 231 G N -1.180 107.625 108.800 0.009 0.000 2.194 231 G HA2 -0.212 3.748 3.960 0.001 0.000 0.236 231 G HA3 -0.212 3.748 3.960 0.001 0.000 0.236 231 G C 0.472 175.376 174.900 0.006 0.000 0.987 231 G CA -0.323 44.780 45.100 0.006 0.000 0.635 231 G HN 0.621 nan 8.290 nan 0.000 0.520 232 G N -0.422 108.387 108.800 0.015 0.000 2.580 232 G HA2 0.554 4.515 3.960 0.001 0.000 0.278 232 G HA3 0.554 4.515 3.960 0.001 0.000 0.278 232 G C 0.250 175.132 174.900 -0.030 0.000 1.212 232 G CA -0.585 44.530 45.100 0.026 0.000 0.939 232 G HN 0.508 nan 8.290 nan 0.000 0.513 233 R N -0.718 119.741 120.500 -0.069 0.000 2.590 233 R HA 0.135 4.476 4.340 0.001 0.000 0.274 233 R C 0.224 176.216 176.300 -0.513 0.000 1.061 233 R CA -0.467 55.459 56.100 -0.289 0.000 1.081 233 R CB 0.620 30.698 30.300 -0.370 0.000 0.984 233 R HN 0.412 nan 8.270 nan 0.000 0.448 234 M N 3.852 123.197 119.600 -0.425 0.000 2.292 234 M HA 0.101 4.581 4.480 0.001 0.000 0.342 234 M C -1.550 174.480 176.300 -0.451 0.000 1.538 234 M CA 0.596 55.712 55.300 -0.307 0.000 1.163 234 M CB -0.022 32.497 32.600 -0.136 0.000 1.823 234 M HN 0.343 nan 8.290 nan 0.000 0.462 235 Y N 3.425 123.751 120.300 0.043 0.000 2.621 235 Y HA 0.391 4.941 4.550 0.001 0.000 0.334 235 Y C 1.113 177.051 175.900 0.064 0.000 1.074 235 Y CA -0.888 57.240 58.100 0.047 0.000 1.149 235 Y CB 0.694 39.178 38.460 0.041 0.000 1.302 235 Y HN 0.681 nan 8.280 nan 0.000 0.501 236 I N 1.013 121.738 120.570 0.259 0.000 2.208 236 I HA -0.335 3.836 4.170 0.001 0.000 0.245 236 I C 2.136 178.340 176.117 0.145 0.000 1.097 236 I CA 1.622 63.031 61.300 0.180 0.000 1.363 236 I CB -0.064 38.039 38.000 0.172 0.000 1.051 236 I HN 0.763 nan 8.210 nan 0.000 0.413 237 Q N -0.041 119.848 119.800 0.149 0.000 2.226 237 Q HA -0.235 4.105 4.340 0.001 0.000 0.204 237 Q C 1.313 177.373 176.000 0.100 0.000 0.975 237 Q CA 1.573 57.442 55.803 0.110 0.000 0.866 237 Q CB -0.816 27.981 28.738 0.098 0.000 0.915 237 Q HN 0.564 nan 8.270 nan 0.000 0.440 238 D N 0.725 121.199 120.400 0.123 0.000 2.183 238 D HA -0.070 4.570 4.640 0.001 0.000 0.203 238 D C 1.947 178.295 176.300 0.080 0.000 0.969 238 D CA 0.607 54.662 54.000 0.091 0.000 0.842 238 D CB 0.086 40.940 40.800 0.089 0.000 0.957 238 D HN 0.162 nan 8.370 nan 0.000 0.484 239 R N 0.663 121.232 120.500 0.114 0.000 2.090 239 R HA -0.006 4.335 4.340 0.001 0.000 0.228 239 R C 2.434 178.842 176.300 0.179 0.000 1.110 239 R CA 0.273 56.475 56.100 0.171 0.000 0.973 239 R CB -0.911 29.507 30.300 0.196 0.000 0.869 239 R HN 0.142 nan 8.270 nan 0.000 0.440 240 V N 1.309 121.279 119.914 0.093 0.000 2.427 240 V HA -0.188 3.933 4.120 0.001 0.000 0.248 240 V C 2.513 178.631 176.094 0.041 0.000 1.051 240 V CA 1.772 64.097 62.300 0.043 0.000 1.048 240 V CB -0.818 31.017 31.823 0.020 0.000 0.666 240 V HN 0.278 nan 8.190 nan 0.000 0.456 241 A N -0.358 122.480 122.820 0.031 0.000 1.902 241 A HA -0.263 4.058 4.320 0.001 0.000 0.217 241 A C 2.301 179.874 177.584 -0.020 0.000 1.181 241 A CA 1.889 53.927 52.037 0.002 0.000 0.623 241 A CB -0.517 18.487 19.000 0.007 0.000 0.818 241 A HN 0.595 nan 8.150 nan 0.000 0.443 242 E N -0.832 119.340 120.200 -0.048 0.000 2.118 242 E HA -0.230 4.121 4.350 0.001 0.000 0.195 242 E C 0.551 176.970 176.600 -0.301 0.000 0.992 242 E CA 1.340 57.623 56.400 -0.194 0.000 0.804 242 E CB -0.083 29.449 29.700 -0.281 0.000 0.741 242 E HN 0.849 nan 8.360 nan 0.000 0.458 243 H N -1.447 117.680 119.070 0.095 0.000 2.469 243 H HA 0.362 4.919 4.556 0.001 0.000 0.286 243 H C 1.015 176.406 175.328 0.105 0.000 1.106 243 H CA 0.197 56.340 56.048 0.157 0.000 1.055 243 H CB 0.966 30.909 29.762 0.301 0.000 1.618 243 H HN 0.198 nan 8.280 nan 0.000 0.559 244 A N 0.717 123.602 122.820 0.108 0.000 1.892 244 A HA -0.249 4.072 4.320 0.001 0.000 0.218 244 A C 1.794 179.448 177.584 0.116 0.000 1.188 244 A CA 2.169 54.240 52.037 0.057 0.000 0.631 244 A CB -0.199 18.790 19.000 -0.019 0.000 0.822 244 A HN 0.358 nan 8.150 nan 0.000 0.447 245 D N -0.537 119.942 120.400 0.132 0.000 2.117 245 D HA -0.155 4.486 4.640 0.001 0.000 0.197 245 D C 2.207 178.645 176.300 0.230 0.000 0.987 245 D CA 1.599 55.709 54.000 0.183 0.000 0.829 245 D CB -0.508 40.373 40.800 0.134 0.000 0.961 245 D HN 0.672 nan 8.370 nan 0.000 0.460 246 Q N 0.122 120.074 119.800 0.254 0.000 2.084 246 Q HA -0.076 4.265 4.340 0.001 0.000 0.202 246 Q C 2.540 178.742 176.000 0.336 0.000 0.978 246 Q CA 0.767 56.753 55.803 0.306 0.000 0.844 246 Q CB -0.090 28.916 28.738 0.448 0.000 0.898 246 Q HN 0.298 nan 8.270 nan 0.000 0.426 247 L N -0.342 121.060 121.223 0.299 0.000 2.056 247 L HA -0.160 4.181 4.340 0.001 0.000 0.207 247 L C 2.327 179.320 176.870 0.205 0.000 1.078 247 L CA 1.032 55.998 54.840 0.209 0.000 0.749 247 L CB -0.594 41.495 42.059 0.049 0.000 0.901 247 L HN 0.513 nan 8.230 nan 0.000 0.433 248 W N 1.297 122.591 121.300 -0.010 0.000 2.358 248 W HA -0.247 4.414 4.660 0.002 0.000 0.303 248 W C 2.218 178.742 176.519 0.009 0.000 1.208 248 W CA 1.435 58.737 57.345 -0.072 0.000 1.274 248 W CB -0.115 29.263 29.460 -0.137 0.000 1.138 248 W HN 0.259 nan 8.180 nan 0.000 0.515 249 Q N 0.565 120.294 119.800 -0.119 0.000 2.135 249 Q HA -0.227 4.114 4.340 0.001 0.000 0.204 249 Q C 2.416 178.323 176.000 -0.155 0.000 0.981 249 Q CA 2.154 57.828 55.803 -0.216 0.000 0.856 249 Q CB -0.463 28.264 28.738 -0.018 0.000 0.902 249 Q HN 0.396 nan 8.270 nan 0.000 0.425 250 L N -0.148 121.081 121.223 0.010 0.000 2.044 250 L HA -0.137 4.204 4.340 0.001 0.000 0.205 250 L C 2.233 179.143 176.870 0.066 0.000 1.075 250 L CA 0.788 55.690 54.840 0.104 0.000 0.747 250 L CB -0.339 41.889 42.059 0.282 0.000 0.903 250 L HN 0.241 nan 8.230 nan 0.000 0.435 251 I N -0.015 120.583 120.570 0.046 0.000 2.423 251 I HA -0.299 3.872 4.170 0.001 0.000 0.254 251 I C 2.370 178.470 176.117 -0.027 0.000 1.151 251 I CA 1.292 62.657 61.300 0.108 0.000 1.421 251 I CB -0.286 37.864 38.000 0.250 0.000 1.079 251 I HN 0.227 nan 8.210 nan 0.000 0.431 252 K N 0.380 120.562 120.400 -0.362 0.000 2.360 252 K HA -0.124 4.197 4.320 0.001 0.000 0.201 252 K C 0.907 177.470 176.600 -0.061 0.000 1.046 252 K CA 0.267 56.343 56.287 -0.352 0.000 0.945 252 K CB -0.313 31.824 32.500 -0.605 0.000 0.750 252 K HN 0.244 nan 8.250 nan 0.000 0.464 253 N N 2.175 120.866 118.700 -0.014 0.000 2.475 253 N HA -0.070 4.670 4.740 0.001 0.000 0.267 253 N C 0.828 176.387 175.510 0.082 0.000 1.169 253 N CA 0.254 53.330 53.050 0.043 0.000 0.947 253 N CB 1.125 39.654 38.487 0.070 0.000 1.061 253 N HN 0.189 nan 8.380 nan 0.000 0.466 254 Q N 2.698 122.540 119.800 0.071 0.000 2.439 254 Q HA -0.077 4.264 4.340 0.001 0.000 0.211 254 Q C 0.225 176.279 176.000 0.090 0.000 0.978 254 Q CA 1.017 56.859 55.803 0.066 0.000 0.897 254 Q CB 0.112 28.880 28.738 0.049 0.000 0.956 254 Q HN 0.351 nan 8.270 nan 0.000 0.483 255 K N 0.818 121.293 120.400 0.125 0.000 2.374 255 K HA 0.159 4.479 4.320 0.001 0.000 0.196 255 K C -0.049 176.723 176.600 0.286 0.000 1.023 255 K CA 0.207 56.608 56.287 0.192 0.000 1.103 255 K CB 0.795 33.391 32.500 0.160 0.000 0.848 255 K HN 0.125 nan 8.250 nan 0.000 0.528 256 T N 1.430 116.124 114.554 0.232 0.000 2.856 256 T HA 0.222 4.573 4.350 0.001 0.000 0.292 256 T C -0.550 174.305 174.700 0.258 0.000 0.980 256 T CA -0.111 62.161 62.100 0.288 0.000 1.091 256 T CB 0.635 69.649 68.868 0.244 0.000 0.936 256 T HN 0.091 nan 8.240 nan 0.000 0.503 257 H N 0.635 119.839 119.070 0.223 0.000 2.572 257 H HA 0.552 5.108 4.556 0.001 0.000 0.359 257 H C -0.132 175.269 175.328 0.122 0.000 1.134 257 H CA -0.319 55.837 56.048 0.180 0.000 1.187 257 H CB 1.547 31.430 29.762 0.202 0.000 1.597 257 H HN 0.485 nan 8.280 nan 0.000 0.524 258 T N 2.994 117.576 114.554 0.046 0.000 2.841 258 T HA 0.407 4.758 4.350 0.001 0.000 0.283 258 T C -1.151 173.276 174.700 -0.456 0.000 1.000 258 T CA -0.663 61.379 62.100 -0.097 0.000 0.977 258 T CB 0.489 69.265 68.868 -0.154 0.000 0.979 258 T HN 0.323 nan 8.240 nan 0.000 0.446 259 Y N 1.853 122.081 120.300 -0.120 0.000 2.376 259 Y HA 0.658 5.209 4.550 0.001 0.000 0.340 259 Y C -0.032 175.792 175.900 -0.127 0.000 0.965 259 Y CA -1.204 56.838 58.100 -0.098 0.000 1.078 259 Y CB 1.272 39.729 38.460 -0.004 0.000 1.193 259 Y HN 0.454 nan 8.280 nan 0.000 0.452 260 I N 3.412 123.959 120.570 -0.037 0.000 2.447 260 I HA 0.481 4.652 4.170 0.001 0.000 0.287 260 I C -1.158 174.985 176.117 0.044 0.000 1.023 260 I CA -0.604 60.680 61.300 -0.027 0.000 1.083 260 I CB 1.664 39.600 38.000 -0.107 0.000 1.245 260 I HN 0.606 nan 8.210 nan 0.000 0.434 261 C N 5.190 124.529 119.300 0.065 0.000 2.701 261 C HA 0.941 5.401 4.460 0.001 0.000 0.336 261 C C 0.241 175.275 174.990 0.074 0.000 1.123 261 C CA 0.530 59.587 59.018 0.064 0.000 1.326 261 C CB 0.415 28.188 27.740 0.054 0.000 1.833 261 C HN 1.111 nan 8.230 nan 0.000 0.473 262 G N 4.211 113.052 108.800 0.068 0.000 2.439 262 G HA2 0.183 4.144 3.960 0.001 0.000 0.186 262 G HA3 0.183 4.144 3.960 0.001 0.000 0.186 262 G C -1.255 173.682 174.900 0.061 0.000 1.260 262 G CA -0.581 44.567 45.100 0.080 0.000 1.020 262 G HN 0.873 nan 8.290 nan 0.000 0.470 263 L N 0.527 121.786 121.223 0.060 0.000 2.483 263 L HA 0.343 4.684 4.340 0.001 0.000 0.275 263 L C 1.994 178.884 176.870 0.033 0.000 1.220 263 L CA -0.208 54.654 54.840 0.036 0.000 0.833 263 L CB 0.509 42.582 42.059 0.023 0.000 1.102 263 L HN 0.619 nan 8.230 nan 0.000 0.490 264 R N 1.182 121.693 120.500 0.020 0.000 2.323 264 R HA 0.027 4.368 4.340 0.001 0.000 0.198 264 R C 1.169 177.483 176.300 0.023 0.000 0.988 264 R CA 0.725 56.839 56.100 0.023 0.000 1.041 264 R CB -0.178 30.129 30.300 0.012 0.000 0.926 264 R HN 0.783 nan 8.270 nan 0.000 0.476 265 G N -0.095 108.712 108.800 0.011 0.000 3.605 265 G HA2 0.112 4.073 3.960 0.001 0.000 0.277 265 G HA3 0.112 4.073 3.960 0.001 0.000 0.277 265 G C 0.893 175.800 174.900 0.012 0.000 1.093 265 G CA -0.053 45.049 45.100 0.003 0.000 0.821 265 G HN 0.424 nan 8.290 nan 0.000 0.532 266 M N -2.592 117.033 119.600 0.041 0.000 2.615 266 M HA 0.417 4.898 4.480 0.001 0.000 0.262 266 M C 1.703 178.061 176.300 0.098 0.000 1.198 266 M CA 0.504 55.841 55.300 0.061 0.000 1.165 266 M CB 0.078 32.722 32.600 0.074 0.000 1.310 266 M HN 0.014 nan 8.290 nan 0.000 0.494 267 E N 1.450 121.722 120.200 0.119 0.000 2.118 267 E HA -0.198 4.152 4.350 0.001 0.000 0.195 267 E C 1.652 178.354 176.600 0.169 0.000 0.992 267 E CA 1.828 58.336 56.400 0.181 0.000 0.804 267 E CB 0.076 29.899 29.700 0.204 0.000 0.741 267 E HN 0.592 nan 8.360 nan 0.000 0.458 268 E N -0.418 119.850 120.200 0.114 0.000 2.038 268 E HA -0.175 4.175 4.350 0.001 0.000 0.195 268 E C 2.000 178.654 176.600 0.090 0.000 1.000 268 E CA 1.367 57.823 56.400 0.093 0.000 0.803 268 E CB -0.626 29.108 29.700 0.057 0.000 0.750 268 E HN 0.347 nan 8.360 nan 0.000 0.448 269 G N 0.481 109.327 108.800 0.077 0.000 2.408 269 G HA2 -0.200 3.761 3.960 0.001 0.000 0.217 269 G HA3 -0.200 3.761 3.960 0.001 0.000 0.217 269 G C 1.637 176.582 174.900 0.075 0.000 1.150 269 G CA 0.689 45.828 45.100 0.066 0.000 0.776 269 G HN 0.155 nan 8.290 nan 0.000 0.542 270 I N 1.029 121.666 120.570 0.111 0.000 2.179 270 I HA -0.149 4.021 4.170 0.001 0.000 0.242 270 I C 2.268 178.450 176.117 0.109 0.000 1.088 270 I CA 1.264 62.640 61.300 0.127 0.000 1.357 270 I CB -0.184 37.946 38.000 0.216 0.000 1.051 270 I HN 0.057 nan 8.210 nan 0.000 0.409 271 D N 1.090 121.608 120.400 0.196 0.000 2.144 271 D HA -0.145 4.495 4.640 0.001 0.000 0.199 271 D C 2.257 178.601 176.300 0.073 0.000 0.984 271 D CA 1.542 55.689 54.000 0.244 0.000 0.834 271 D CB -0.176 40.828 40.800 0.340 0.000 0.955 271 D HN 0.353 nan 8.370 nan 0.000 0.465 272 A N 1.251 124.104 122.820 0.054 0.000 1.908 272 A HA -0.105 4.215 4.320 0.001 0.000 0.218 272 A C 2.344 179.893 177.584 -0.058 0.000 1.181 272 A CA 2.393 54.435 52.037 0.009 0.000 0.627 272 A CB -0.705 18.306 19.000 0.018 0.000 0.818 272 A HN 0.251 nan 8.150 nan 0.000 0.445 273 A N -0.246 122.532 122.820 -0.070 0.000 1.858 273 A HA -0.025 4.296 4.320 0.001 0.000 0.216 273 A C 2.158 179.609 177.584 -0.223 0.000 1.190 273 A CA 1.512 53.486 52.037 -0.106 0.000 0.617 273 A CB -0.661 18.303 19.000 -0.061 0.000 0.827 273 A HN 0.472 nan 8.150 nan 0.000 0.443 274 L N -0.643 120.351 121.223 -0.381 0.000 2.141 274 L HA -0.122 4.219 4.340 0.001 0.000 0.209 274 L C 2.838 179.262 176.870 -0.742 0.000 1.094 274 L CA 1.268 55.678 54.840 -0.716 0.000 0.763 274 L CB -0.458 40.783 42.059 -1.362 0.000 0.908 274 L HN 0.489 nan 8.230 nan 0.000 0.437 275 S N 0.013 115.433 115.700 -0.467 0.000 2.368 275 S HA -0.181 4.289 4.470 0.001 0.000 0.225 275 S C 2.160 176.619 174.600 -0.235 0.000 1.030 275 S CA 1.315 59.399 58.200 -0.194 0.000 0.999 275 S CB -0.052 63.151 63.200 0.005 0.000 0.844 275 S HN 0.451 nan 8.310 nan 0.000 0.459 276 A N 1.136 123.833 122.820 -0.205 0.000 1.930 276 A HA 0.226 4.547 4.320 0.001 0.000 0.217 276 A C 2.411 179.858 177.584 -0.229 0.000 1.175 276 A CA 1.788 53.724 52.037 -0.169 0.000 0.627 276 A CB -1.246 17.686 19.000 -0.114 0.000 0.815 276 A HN 0.707 nan 8.150 nan 0.000 0.443 277 A N -0.061 122.572 122.820 -0.312 0.000 1.855 277 A HA 0.189 4.510 4.320 0.001 0.000 0.215 277 A C 2.514 179.719 177.584 -0.632 0.000 1.191 277 A CA 2.044 53.870 52.037 -0.350 0.000 0.613 277 A CB -1.077 17.756 19.000 -0.279 0.000 0.829 277 A HN 1.057 nan 8.150 nan 0.000 0.442 278 A N -0.253 121.926 122.820 -1.069 0.000 1.969 278 A HA 0.210 4.531 4.320 0.001 0.000 0.218 278 A C 2.418 179.676 177.584 -0.545 0.000 1.169 278 A CA 1.838 53.060 52.037 -1.359 0.000 0.635 278 A CB -0.899 17.143 19.000 -1.596 0.000 0.810 278 A HN 1.084 nan 8.150 nan 0.000 0.445 279 A N -0.015 122.591 122.820 -0.357 0.000 2.019 279 A HA -0.157 4.163 4.320 0.001 0.000 0.219 279 A C 2.016 179.525 177.584 -0.126 0.000 1.164 279 A CA 1.707 53.635 52.037 -0.182 0.000 0.644 279 A CB -0.402 18.518 19.000 -0.133 0.000 0.805 279 A HN 0.571 nan 8.150 nan 0.000 0.449 280 K N -0.167 120.149 120.400 -0.139 0.000 2.209 280 K HA -0.112 4.209 4.320 0.001 0.000 0.204 280 K C 0.782 177.369 176.600 -0.022 0.000 1.048 280 K CA 1.391 57.639 56.287 -0.065 0.000 0.940 280 K CB -0.054 32.417 32.500 -0.049 0.000 0.729 280 K HN 0.625 nan 8.250 nan 0.000 0.451 281 E N -0.155 120.035 120.200 -0.017 0.000 2.437 281 E HA 0.103 4.454 4.350 0.001 0.000 0.195 281 E C 0.185 176.809 176.600 0.039 0.000 1.029 281 E CA -0.030 56.403 56.400 0.054 0.000 0.948 281 E CB 0.803 30.603 29.700 0.166 0.000 1.082 281 E HN 0.376 nan 8.360 nan 0.000 0.456 282 G N 1.305 110.103 108.800 -0.004 0.000 2.221 282 G HA2 -0.270 3.691 3.960 0.001 0.000 0.265 282 G HA3 -0.270 3.691 3.960 0.001 0.000 0.265 282 G C 0.088 174.995 174.900 0.012 0.000 1.041 282 G CA 0.205 45.307 45.100 0.003 0.000 0.807 282 G HN 0.201 nan 8.290 nan 0.000 0.502 283 V N 0.198 120.096 119.914 -0.027 0.000 2.555 283 V HA 0.623 4.743 4.120 0.001 0.000 0.302 283 V C 0.579 176.642 176.094 -0.052 0.000 1.038 283 V CA -0.338 61.958 62.300 -0.006 0.000 0.887 283 V CB 2.068 33.892 31.823 0.001 0.000 0.991 283 V HN 0.284 nan 8.190 nan 0.000 0.434 284 T N 4.938 119.500 114.554 0.014 0.000 2.747 284 T HA 0.068 4.419 4.350 0.001 0.000 0.301 284 T C 0.771 175.500 174.700 0.048 0.000 0.952 284 T CA -0.102 62.003 62.100 0.008 0.000 0.983 284 T CB 0.285 69.153 68.868 0.001 0.000 0.930 284 T HN 0.882 nan 8.240 nan 0.000 0.494 285 W N 3.830 125.022 121.300 -0.181 0.000 2.318 285 W HA -0.288 4.373 4.660 0.001 0.000 0.313 285 W C 2.074 178.534 176.519 -0.098 0.000 1.221 285 W CA 1.805 59.042 57.345 -0.179 0.000 1.266 285 W CB -0.335 28.977 29.460 -0.247 0.000 1.150 285 W HN 0.776 nan 8.180 nan 0.000 0.496 286 S N 0.524 116.068 115.700 -0.261 0.000 2.374 286 S HA -0.273 4.197 4.470 0.001 0.000 0.227 286 S C 1.346 175.725 174.600 -0.367 0.000 1.037 286 S CA 1.907 59.879 58.200 -0.380 0.000 1.024 286 S CB -0.919 62.181 63.200 -0.168 0.000 0.861 286 S HN 0.265 nan 8.310 nan 0.000 0.456 287 D N 0.077 120.351 120.400 -0.210 0.000 2.123 287 D HA -0.022 4.618 4.640 0.001 0.000 0.200 287 D C 1.720 177.908 176.300 -0.187 0.000 0.976 287 D CA 1.153 55.057 54.000 -0.160 0.000 0.831 287 D CB -0.574 40.187 40.800 -0.065 0.000 0.974 287 D HN 0.540 nan 8.370 nan 0.000 0.469 288 Y N 1.686 121.827 120.300 -0.265 0.000 2.165 288 Y HA -0.241 4.310 4.550 0.001 0.000 0.286 288 Y C 2.599 178.213 175.900 -0.476 0.000 1.155 288 Y CA 1.890 59.863 58.100 -0.212 0.000 1.164 288 Y CB -0.050 38.438 38.460 0.046 0.000 0.978 288 Y HN -0.063 nan 8.280 nan 0.000 0.513 289 Q N 0.282 119.592 119.800 -0.817 0.000 2.096 289 Q HA -0.250 4.091 4.340 0.001 0.000 0.204 289 Q C 2.086 177.676 176.000 -0.683 0.000 0.982 289 Q CA 1.981 57.072 55.803 -1.186 0.000 0.850 289 Q CB -0.085 27.573 28.738 -1.800 0.000 0.901 289 Q HN 0.454 nan 8.270 nan 0.000 0.422 290 K N 0.209 120.310 120.400 -0.498 0.000 2.063 290 K HA -0.164 4.157 4.320 0.001 0.000 0.208 290 K C 1.746 178.186 176.600 -0.268 0.000 1.048 290 K CA 1.552 57.649 56.287 -0.317 0.000 0.928 290 K CB -0.011 32.347 32.500 -0.237 0.000 0.713 290 K HN 0.291 nan 8.250 nan 0.000 0.442 291 D N 0.898 121.118 120.400 -0.299 0.000 2.144 291 D HA -0.115 4.525 4.640 0.001 0.000 0.200 291 D C 1.942 178.081 176.300 -0.267 0.000 0.978 291 D CA 0.910 54.745 54.000 -0.274 0.000 0.833 291 D CB -0.063 40.538 40.800 -0.331 0.000 0.961 291 D HN 0.149 nan 8.370 nan 0.000 0.470 292 L N 0.633 121.671 121.223 -0.309 0.000 2.056 292 L HA -0.148 4.193 4.340 0.001 0.000 0.207 292 L C 2.400 179.199 176.870 -0.118 0.000 1.078 292 L CA 1.095 55.822 54.840 -0.190 0.000 0.749 292 L CB -0.206 41.794 42.059 -0.098 0.000 0.901 292 L HN -0.038 nan 8.230 nan 0.000 0.433 293 K N 0.208 120.533 120.400 -0.125 0.000 2.057 293 K HA -0.228 4.093 4.320 0.001 0.000 0.207 293 K C 2.150 178.693 176.600 -0.095 0.000 1.049 293 K CA 1.290 57.538 56.287 -0.065 0.000 0.931 293 K CB -0.136 32.329 32.500 -0.058 0.000 0.714 293 K HN 0.162 nan 8.250 nan 0.000 0.440 294 K N 0.924 121.258 120.400 -0.111 0.000 2.147 294 K HA -0.107 4.214 4.320 0.001 0.000 0.205 294 K C 1.736 178.284 176.600 -0.085 0.000 1.049 294 K CA 1.308 57.539 56.287 -0.092 0.000 0.936 294 K CB -0.020 32.420 32.500 -0.101 0.000 0.722 294 K HN 0.121 nan 8.250 nan 0.000 0.446 295 A N 0.138 122.895 122.820 -0.105 0.000 2.251 295 A HA 0.211 4.532 4.320 0.001 0.000 0.209 295 A C 1.169 178.702 177.584 -0.085 0.000 1.187 295 A CA 0.695 52.678 52.037 -0.090 0.000 0.823 295 A CB -0.288 18.646 19.000 -0.110 0.000 0.846 295 A HN 0.533 nan 8.150 nan 0.000 0.486 296 G N -0.455 108.275 108.800 -0.118 0.000 2.176 296 G HA2 -0.266 3.695 3.960 0.001 0.000 0.252 296 G HA3 -0.266 3.695 3.960 0.001 0.000 0.252 296 G C 0.675 175.408 174.900 -0.278 0.000 1.024 296 G CA 0.511 45.519 45.100 -0.153 0.000 0.755 296 G HN 0.551 nan 8.290 nan 0.000 0.507 297 R N -1.329 118.973 120.500 -0.330 0.000 2.437 297 R HA 0.169 4.509 4.340 0.001 0.000 0.257 297 R C 0.134 176.315 176.300 -0.197 0.000 0.927 297 R CA -0.294 55.550 56.100 -0.427 0.000 1.078 297 R CB 0.651 30.687 30.300 -0.439 0.000 1.161 297 R HN 0.455 nan 8.270 nan 0.000 0.529 298 W N 2.115 123.137 121.300 -0.464 0.000 2.466 298 W HA 0.278 4.938 4.660 0.001 0.000 0.303 298 W C -1.559 174.746 176.519 -0.356 0.000 0.999 298 W CA -0.640 56.554 57.345 -0.252 0.000 1.437 298 W CB 0.651 30.034 29.460 -0.129 0.000 1.274 298 W HN 0.092 nan 8.180 nan 0.000 0.417 299 H N 3.043 121.812 119.070 -0.502 0.000 2.519 299 H HA 0.476 5.033 4.556 0.001 0.000 0.316 299 H C -0.251 174.888 175.328 -0.315 0.000 1.065 299 H CA -0.446 55.394 56.048 -0.346 0.000 1.264 299 H CB 1.699 31.213 29.762 -0.413 0.000 1.413 299 H HN -0.018 nan 8.280 nan 0.000 0.465 300 V N 2.896 122.786 119.914 -0.040 0.000 2.656 300 V HA 0.348 4.469 4.120 0.001 0.000 0.307 300 V C -0.196 175.931 176.094 0.055 0.000 1.051 300 V CA -0.808 61.486 62.300 -0.010 0.000 0.893 300 V CB 2.056 33.902 31.823 0.039 0.000 0.999 300 V HN 0.847 nan 8.190 nan 0.000 0.426 301 E N 2.918 123.154 120.200 0.059 0.000 2.528 301 E HA 0.534 4.884 4.350 0.001 0.000 0.277 301 E C -0.898 175.730 176.600 0.046 0.000 0.980 301 E CA -0.238 56.196 56.400 0.057 0.000 0.796 301 E CB 1.575 31.317 29.700 0.069 0.000 1.427 301 E HN 0.931 nan 8.360 nan 0.000 0.394 302 T N -0.057 114.520 114.554 0.039 0.000 2.865 302 T HA 0.864 5.215 4.350 0.001 0.000 0.294 302 T C -0.303 174.408 174.700 0.019 0.000 1.119 302 T CA -0.399 61.721 62.100 0.035 0.000 1.007 302 T CB 1.819 70.714 68.868 0.045 0.000 1.225 302 T HN 0.413 nan 8.240 nan 0.000 0.515 303 S N 0.000 115.708 115.700 0.013 0.000 2.498 303 S HA 0.000 4.471 4.470 0.001 0.000 0.327 303 S CA 0.000 58.199 58.200 -0.001 0.000 1.107 303 S CB 0.000 63.191 63.200 -0.016 0.000 0.593 303 S HN 0.000 nan 8.310 nan 0.000 0.517