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 1h5r_1_A DATA FIRST_RESID 2 DATA SEQUENCE KMRKGIILAG GSGTRLYPVT MAVSKQLLPI YDKPMIYYPL STLMLAGIRD DATA SEQUENCE ILIISTPQDT PRFQQLLGDG SQWGLNLQYK VQPSPDGLAQ AFIIGEEFIG DATA SEQUENCE GDDCALVLGD NIFYGHDLPK LMEAAVNKES GATVFAYHVN DPERYGVVEF DATA SEQUENCE DKNGTAISLE EKPLEPKSNY AVTGLYFYDN DVVQMAKNLK PSARGELEIT DATA SEQUENCE DINRIYLEQG RLSVAMMGRG YAWLDTGTHQ SLIEASNFIA TIEERQGLKV DATA SEQUENCE SCPEEIAFRK GFIDVEQVRK LAVPLIKNNY GQYLYKMTKD 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 2 K HA 0.000 nan 4.320 nan 0.000 0.191 2 K C 0.000 176.581 176.600 -0.032 0.000 0.988 2 K CA 0.000 56.271 56.287 -0.026 0.000 0.838 2 K CB 0.000 32.489 32.500 -0.019 0.000 1.064 3 M N 2.186 121.762 119.600 -0.040 0.000 2.245 3 M HA 0.248 4.728 4.480 -0.000 0.000 0.344 3 M C 0.289 176.570 176.300 -0.032 0.000 1.170 3 M CA 0.042 55.313 55.300 -0.048 0.000 1.135 3 M CB 0.490 33.056 32.600 -0.056 0.000 1.574 3 M HN 0.074 nan 8.290 nan 0.000 0.452 4 R N 2.008 122.499 120.500 -0.014 0.000 2.641 4 R HA 0.261 4.601 4.340 -0.000 0.000 0.269 4 R C -0.462 175.857 176.300 0.032 0.000 1.074 4 R CA 0.048 56.158 56.100 0.016 0.000 1.133 4 R CB 0.585 30.915 30.300 0.050 0.000 1.029 4 R HN 0.561 nan 8.270 nan 0.000 0.488 5 K N 0.239 120.664 120.400 0.041 0.000 2.208 5 K HA 0.601 4.921 4.320 -0.000 0.000 0.247 5 K C -0.285 176.413 176.600 0.164 0.000 0.953 5 K CA -0.749 55.584 56.287 0.076 0.000 0.837 5 K CB 2.331 34.746 32.500 -0.141 0.000 1.131 5 K HN 0.753 nan 8.250 nan 0.000 0.431 6 G N 1.210 110.171 108.800 0.268 0.000 2.677 6 G HA2 0.591 4.551 3.960 -0.000 0.000 0.291 6 G HA3 0.591 4.551 3.960 -0.000 0.000 0.291 6 G C -1.418 173.605 174.900 0.205 0.000 1.435 6 G CA -0.681 44.542 45.100 0.206 0.000 0.826 6 G HN 0.428 nan 8.290 nan 0.000 0.491 7 I N 0.490 121.117 120.570 0.096 0.000 2.569 7 I HA 0.462 4.631 4.170 -0.000 0.000 0.296 7 I C -0.554 175.528 176.117 -0.058 0.000 1.028 7 I CA -0.864 60.413 61.300 -0.037 0.000 1.082 7 I CB 2.322 40.271 38.000 -0.085 0.000 1.264 7 I HN 0.189 nan 8.210 nan 0.000 0.429 8 I N 6.078 126.584 120.570 -0.106 0.000 2.362 8 I HA 0.263 4.433 4.170 -0.000 0.000 0.289 8 I C -0.792 175.256 176.117 -0.114 0.000 0.994 8 I CA -0.742 60.513 61.300 -0.077 0.000 1.158 8 I CB 1.950 39.897 38.000 -0.089 0.000 1.315 8 I HN 0.295 nan 8.210 nan 0.000 0.451 9 L N 7.430 128.614 121.223 -0.065 0.000 2.264 9 L HA 0.587 4.927 4.340 -0.000 0.000 0.287 9 L C 0.263 177.104 176.870 -0.048 0.000 1.039 9 L CA 0.182 54.978 54.840 -0.073 0.000 0.829 9 L CB 1.022 43.048 42.059 -0.056 0.000 1.211 9 L HN 0.679 nan 8.230 nan 0.000 0.427 10 A N 4.013 126.773 122.820 -0.100 0.000 2.985 10 A HA 0.748 5.068 4.320 -0.000 0.000 0.303 10 A C 0.446 178.032 177.584 0.004 0.000 1.048 10 A CA 0.156 52.131 52.037 -0.104 0.000 1.016 10 A CB -0.366 18.396 19.000 -0.397 0.000 1.118 10 A HN 0.774 nan 8.150 nan 0.000 0.529 11 G N -0.670 108.150 108.800 0.033 0.000 3.039 11 G HA2 0.747 4.707 3.960 -0.000 0.000 0.159 11 G HA3 0.747 4.707 3.960 -0.000 0.000 0.159 11 G C 0.476 175.420 174.900 0.073 0.000 1.284 11 G CA -0.354 44.787 45.100 0.067 0.000 0.996 11 G HN 1.773 nan 8.290 nan 0.000 0.592 12 G N -1.891 106.944 108.800 0.059 0.000 2.663 12 G HA2 0.255 4.215 3.960 -0.000 0.000 0.686 12 G HA3 0.255 4.215 3.960 -0.000 0.000 0.686 12 G C 0.935 175.869 174.900 0.057 0.000 1.246 12 G CA 0.573 45.706 45.100 0.054 0.000 0.795 12 G HN 1.748 nan 8.290 nan 0.000 0.627 13 S N 0.102 115.829 115.700 0.046 0.000 2.343 13 S HA 0.310 4.780 4.470 -0.000 0.000 0.219 13 S C 2.552 177.187 174.600 0.058 0.000 1.033 13 S CA 2.141 60.369 58.200 0.048 0.000 1.014 13 S CB -0.358 62.864 63.200 0.037 0.000 0.915 13 S HN 2.968 nan 8.310 nan 0.000 0.435 14 G N -0.148 108.684 108.800 0.053 0.000 2.159 14 G HA2 -0.246 3.714 3.960 -0.000 0.000 0.227 14 G HA3 -0.246 3.714 3.960 -0.000 0.000 0.227 14 G C 0.758 175.700 174.900 0.069 0.000 0.986 14 G CA 0.604 45.739 45.100 0.057 0.000 0.651 14 G HN 0.609 nan 8.290 nan 0.000 0.523 15 T N -0.117 114.476 114.554 0.066 0.000 2.881 15 T HA -0.082 4.268 4.350 -0.000 0.000 0.270 15 T C 2.120 176.870 174.700 0.082 0.000 1.068 15 T CA 1.548 63.698 62.100 0.084 0.000 1.131 15 T CB -0.085 68.808 68.868 0.042 0.000 0.871 15 T HN 0.539 nan 8.240 nan 0.000 0.479 16 R N 0.691 121.210 120.500 0.032 0.000 2.152 16 R HA 0.071 4.411 4.340 -0.000 0.000 0.232 16 R C 1.621 177.906 176.300 -0.025 0.000 1.117 16 R CA 0.929 57.027 56.100 -0.004 0.000 0.981 16 R CB -0.251 30.020 30.300 -0.050 0.000 0.870 16 R HN 0.384 nan 8.270 nan 0.000 0.451 17 L N 0.333 121.548 121.223 -0.013 0.000 2.628 17 L HA 0.118 4.458 4.340 -0.000 0.000 0.229 17 L C 0.202 177.210 176.870 0.230 0.000 1.137 17 L CA -0.649 54.170 54.840 -0.034 0.000 0.909 17 L CB -0.196 41.831 42.059 -0.055 0.000 1.137 17 L HN 0.156 nan 8.230 nan 0.000 0.470 18 Y N 4.257 124.616 120.300 0.098 0.000 2.903 18 Y HA -0.047 4.503 4.550 -0.000 0.000 0.338 18 Y C -1.304 174.665 175.900 0.116 0.000 1.265 18 Y CA -0.950 57.203 58.100 0.089 0.000 1.532 18 Y CB 0.584 39.075 38.460 0.051 0.000 1.293 18 Y HN -0.022 nan 8.280 nan 0.000 0.609 19 P HA 0.043 nan 4.420 nan 0.000 0.268 19 P C 0.943 178.002 177.300 -0.403 0.000 1.329 19 P CA 0.281 62.673 63.100 -1.181 0.000 0.899 19 P CB 0.383 31.379 31.700 -1.172 0.000 1.378 20 V N 1.354 121.168 119.914 -0.166 0.000 2.392 20 V HA -0.182 3.938 4.120 -0.000 0.000 0.249 20 V C 2.360 178.432 176.094 -0.038 0.000 1.059 20 V CA 2.786 65.050 62.300 -0.061 0.000 1.051 20 V CB -1.608 30.247 31.823 0.055 0.000 0.658 20 V HN 0.345 nan 8.190 nan 0.000 0.455 21 T N -3.306 111.244 114.554 -0.007 0.000 3.129 21 T HA 0.028 4.378 4.350 -0.000 0.000 0.251 21 T C 1.509 176.221 174.700 0.019 0.000 1.117 21 T CA 0.454 62.565 62.100 0.018 0.000 1.034 21 T CB -0.070 68.830 68.868 0.054 0.000 0.968 21 T HN 0.250 nan 8.240 nan 0.000 0.526 22 M N 2.538 122.127 119.600 -0.018 0.000 2.117 22 M HA 0.224 4.704 4.480 -0.000 0.000 0.262 22 M C 2.000 178.300 176.300 0.001 0.000 1.065 22 M CA 1.528 56.838 55.300 0.016 0.000 1.114 22 M CB -0.501 32.079 32.600 -0.034 0.000 1.361 22 M HN 0.367 nan 8.290 nan 0.000 0.408 23 A N -1.245 121.558 122.820 -0.029 0.000 2.538 23 A HA 0.569 4.889 4.320 -0.000 0.000 0.269 23 A C -0.292 177.268 177.584 -0.040 0.000 1.231 23 A CA -0.379 51.639 52.037 -0.030 0.000 0.948 23 A CB 0.326 19.303 19.000 -0.037 0.000 1.110 23 A HN 0.184 nan 8.150 nan 0.000 0.529 24 V N 0.662 120.555 119.914 -0.035 0.000 2.668 24 V HA 0.291 4.411 4.120 -0.000 0.000 0.304 24 V C -0.140 175.938 176.094 -0.027 0.000 1.071 24 V CA -0.834 61.440 62.300 -0.043 0.000 0.894 24 V CB 1.838 33.639 31.823 -0.037 0.000 1.008 24 V HN 0.275 nan 8.190 nan 0.000 0.425 25 S N 3.229 118.895 115.700 -0.057 0.000 2.549 25 S HA 0.078 4.548 4.470 -0.000 0.000 0.286 25 S C 1.226 175.858 174.600 0.053 0.000 1.314 25 S CA -0.245 57.949 58.200 -0.009 0.000 1.062 25 S CB 0.885 64.009 63.200 -0.127 0.000 0.865 25 S HN 0.874 nan 8.310 nan 0.000 0.498 26 K N 2.373 122.830 120.400 0.096 0.000 2.074 26 K HA -0.217 4.103 4.320 -0.000 0.000 0.209 26 K C 1.120 177.804 176.600 0.139 0.000 1.048 26 K CA 1.572 57.917 56.287 0.096 0.000 0.926 26 K CB -0.122 32.431 32.500 0.087 0.000 0.713 26 K HN 0.552 nan 8.250 nan 0.000 0.444 27 Q N 0.285 120.233 119.800 0.247 0.000 2.466 27 Q HA 0.091 4.431 4.340 -0.000 0.000 0.210 27 Q C 1.129 177.351 176.000 0.370 0.000 0.961 27 Q CA 0.346 56.341 55.803 0.321 0.000 0.953 27 Q CB 0.321 29.276 28.738 0.361 0.000 1.011 27 Q HN 0.342 nan 8.270 nan 0.000 0.516 28 L N -0.691 120.654 121.223 0.203 0.000 2.664 28 L HA 0.229 4.569 4.340 -0.000 0.000 0.233 28 L C 0.094 176.989 176.870 0.041 0.000 1.113 28 L CA -0.197 54.696 54.840 0.088 0.000 0.896 28 L CB 0.315 42.326 42.059 -0.080 0.000 1.163 28 L HN 0.215 nan 8.230 nan 0.000 0.497 29 L N 2.274 123.530 121.223 0.055 0.000 2.483 29 L HA 0.095 4.435 4.340 -0.000 0.000 0.276 29 L C -1.854 175.039 176.870 0.038 0.000 1.213 29 L CA -1.450 53.410 54.840 0.033 0.000 0.843 29 L CB -0.019 42.064 42.059 0.039 0.000 1.107 29 L HN -0.152 nan 8.230 nan 0.000 0.487 30 P HA 0.123 nan 4.420 nan 0.000 0.275 30 P C -0.872 176.465 177.300 0.061 0.000 1.227 30 P CA -0.083 63.036 63.100 0.031 0.000 0.781 30 P CB 1.024 32.727 31.700 0.006 0.000 0.906 31 I N 5.082 125.721 120.570 0.116 0.000 2.464 31 I HA 0.089 4.259 4.170 -0.000 0.000 0.277 31 I C 0.919 177.186 176.117 0.249 0.000 1.040 31 I CA -0.366 60.981 61.300 0.078 0.000 1.153 31 I CB -0.185 37.689 38.000 -0.211 0.000 1.274 31 I HN 0.536 nan 8.210 nan 0.000 0.469 32 Y N 6.138 126.466 120.300 0.047 0.000 2.760 32 Y HA -0.444 4.106 4.550 -0.000 0.000 0.475 32 Y C 0.909 176.849 175.900 0.067 0.000 1.103 32 Y CA 2.376 60.510 58.100 0.057 0.000 2.871 32 Y CB -0.853 37.651 38.460 0.073 0.000 1.108 32 Y HN 0.692 nan 8.280 nan 0.000 0.606 33 D N 1.783 122.088 120.400 -0.158 0.000 2.501 33 D HA 0.231 4.871 4.640 -0.000 0.000 0.224 33 D C -0.189 176.043 176.300 -0.114 0.000 1.202 33 D CA 0.514 54.310 54.000 -0.339 0.000 0.829 33 D CB 0.015 40.484 40.800 -0.553 0.000 1.023 33 D HN 0.709 nan 8.370 nan 0.000 0.499 34 K N -1.277 119.104 120.400 -0.033 0.000 2.587 34 K HA 0.488 4.808 4.320 -0.000 0.000 0.276 34 K C -3.532 172.983 176.600 -0.141 0.000 0.956 34 K CA -1.743 54.423 56.287 -0.201 0.000 0.857 34 K CB 1.229 33.635 32.500 -0.157 0.000 1.431 34 K HN -0.357 nan 8.250 nan 0.000 0.420 35 P HA -0.039 nan 4.420 nan 0.000 0.267 35 P C 0.684 178.060 177.300 0.127 0.000 1.200 35 P CA -0.218 62.797 63.100 -0.142 0.000 0.772 35 P CB 0.454 32.013 31.700 -0.234 0.000 0.855 36 M N 3.270 123.001 119.600 0.217 0.000 2.149 36 M HA -0.177 4.303 4.480 -0.000 0.000 0.261 36 M C 1.625 178.189 176.300 0.440 0.000 1.064 36 M CA 1.949 57.443 55.300 0.323 0.000 1.102 36 M CB -0.444 32.267 32.600 0.184 0.000 1.369 36 M HN 0.316 nan 8.290 nan 0.000 0.408 37 I N -0.137 120.669 120.570 0.393 0.000 2.756 37 I HA -0.281 3.889 4.170 -0.000 0.000 0.262 37 I C 1.284 177.684 176.117 0.472 0.000 1.225 37 I CA 0.829 62.364 61.300 0.391 0.000 1.472 37 I CB -0.149 38.068 38.000 0.362 0.000 1.094 37 I HN 0.288 nan 8.210 nan 0.000 0.454 38 Y N 0.047 120.490 120.300 0.239 0.000 2.333 38 Y HA -0.246 4.304 4.550 -0.000 0.000 0.290 38 Y C 2.022 177.920 175.900 -0.004 0.000 1.144 38 Y CA 1.123 59.277 58.100 0.091 0.000 1.228 38 Y CB -1.107 37.319 38.460 -0.056 0.000 0.985 38 Y HN 0.265 nan 8.280 nan 0.000 0.542 39 Y N 0.015 120.501 120.300 0.309 0.000 2.130 39 Y HA -0.107 4.443 4.550 -0.000 0.000 0.287 39 Y C -0.004 176.031 175.900 0.225 0.000 1.124 39 Y CA 1.160 59.405 58.100 0.242 0.000 1.118 39 Y CB -2.092 36.494 38.460 0.210 0.000 0.994 39 Y HN 0.027 nan 8.280 nan 0.000 0.497 40 P HA -0.133 nan 4.420 nan 0.000 0.221 40 P C 1.763 179.176 177.300 0.189 0.000 1.150 40 P CA 1.168 64.433 63.100 0.274 0.000 0.800 40 P CB 0.052 31.895 31.700 0.239 0.000 0.787 41 L N 0.368 121.703 121.223 0.187 0.000 2.027 41 L HA -0.081 4.259 4.340 -0.000 0.000 0.206 41 L C 2.438 179.376 176.870 0.114 0.000 1.074 41 L CA 1.975 56.902 54.840 0.144 0.000 0.745 41 L CB -1.346 40.815 42.059 0.170 0.000 0.898 41 L HN -0.162 nan 8.230 nan 0.000 0.433 42 S N -0.948 114.802 115.700 0.083 0.000 2.383 42 S HA -0.213 4.257 4.470 -0.000 0.000 0.229 42 S C 1.800 176.452 174.600 0.087 0.000 1.030 42 S CA 1.737 59.965 58.200 0.047 0.000 1.002 42 S CB -0.594 62.609 63.200 0.005 0.000 0.829 42 S HN 0.623 nan 8.310 nan 0.000 0.467 43 T N 2.784 117.413 114.554 0.124 0.000 2.708 43 T HA 0.006 4.356 4.350 -0.000 0.000 0.266 43 T C 1.745 176.486 174.700 0.068 0.000 1.037 43 T CA 1.026 63.180 62.100 0.091 0.000 1.146 43 T CB -0.418 68.512 68.868 0.103 0.000 0.865 43 T HN 0.272 nan 8.240 nan 0.000 0.435 44 L N 0.123 121.396 121.223 0.084 0.000 2.046 44 L HA -0.086 4.254 4.340 -0.000 0.000 0.208 44 L C 2.708 179.663 176.870 0.143 0.000 1.077 44 L CA 1.338 56.238 54.840 0.099 0.000 0.747 44 L CB -0.557 41.555 42.059 0.089 0.000 0.896 44 L HN 0.317 nan 8.230 nan 0.000 0.432 45 M N -0.539 119.155 119.600 0.157 0.000 2.108 45 M HA -0.250 4.230 4.480 -0.000 0.000 0.261 45 M C 2.195 178.610 176.300 0.193 0.000 1.066 45 M CA 1.786 57.231 55.300 0.240 0.000 1.107 45 M CB -0.336 32.400 32.600 0.227 0.000 1.356 45 M HN 0.218 nan 8.290 nan 0.000 0.406 46 L N -0.585 120.697 121.223 0.099 0.000 2.362 46 L HA -0.075 4.265 4.340 -0.000 0.000 0.219 46 L C 2.325 179.233 176.870 0.063 0.000 1.134 46 L CA 0.386 55.256 54.840 0.050 0.000 0.807 46 L CB -0.508 41.566 42.059 0.024 0.000 0.927 46 L HN 0.265 nan 8.230 nan 0.000 0.447 47 A N -0.626 122.256 122.820 0.104 0.000 2.251 47 A HA 0.331 4.651 4.320 -0.000 0.000 0.209 47 A C 1.654 179.313 177.584 0.126 0.000 1.187 47 A CA 0.633 52.736 52.037 0.110 0.000 0.823 47 A CB -0.263 18.872 19.000 0.224 0.000 0.846 47 A HN 0.460 nan 8.150 nan 0.000 0.486 48 G N -0.805 108.099 108.800 0.174 0.000 2.137 48 G HA2 -0.204 3.755 3.960 -0.000 0.000 0.237 48 G HA3 -0.204 3.755 3.960 -0.000 0.000 0.237 48 G C -0.020 174.972 174.900 0.154 0.000 1.002 48 G CA 0.243 45.467 45.100 0.207 0.000 0.702 48 G HN 0.448 nan 8.290 nan 0.000 0.515 49 I N -0.224 120.441 120.570 0.159 0.000 2.336 49 I HA 0.464 4.634 4.170 -0.000 0.000 0.292 49 I C 1.371 177.522 176.117 0.056 0.000 0.991 49 I CA -0.709 60.654 61.300 0.104 0.000 1.227 49 I CB 1.443 39.524 38.000 0.135 0.000 1.366 49 I HN 0.093 nan 8.210 nan 0.000 0.466 50 R N 1.945 122.425 120.500 -0.033 0.000 2.453 50 R HA 0.115 4.455 4.340 -0.000 0.000 0.233 50 R C -0.347 175.940 176.300 -0.021 0.000 0.895 50 R CA -0.175 55.857 56.100 -0.114 0.000 1.028 50 R CB 0.469 30.562 30.300 -0.345 0.000 1.255 50 R HN 0.466 nan 8.270 nan 0.000 0.571 51 D N 1.134 121.556 120.400 0.038 0.000 2.412 51 D HA 0.328 4.968 4.640 -0.000 0.000 0.224 51 D C -0.931 175.515 176.300 0.244 0.000 1.093 51 D CA -0.084 53.990 54.000 0.123 0.000 0.850 51 D CB 0.526 41.393 40.800 0.111 0.000 1.046 51 D HN 0.008 nan 8.370 nan 0.000 0.507 52 I N 3.260 123.903 120.570 0.121 0.000 2.545 52 I HA 0.303 4.473 4.170 -0.000 0.000 0.292 52 I C -0.814 175.100 176.117 -0.338 0.000 1.040 52 I CA -1.279 60.023 61.300 0.003 0.000 1.068 52 I CB 2.240 40.226 38.000 -0.023 0.000 1.251 52 I HN 0.213 nan 8.210 nan 0.000 0.424 53 L N 7.589 128.435 121.223 -0.628 0.000 2.307 53 L HA 0.628 4.968 4.340 -0.000 0.000 0.284 53 L C -1.064 175.502 176.870 -0.507 0.000 1.023 53 L CA 0.063 54.391 54.840 -0.853 0.000 0.810 53 L CB 1.140 42.353 42.059 -1.409 0.000 1.231 53 L HN 0.409 nan 8.230 nan 0.000 0.423 54 I N 6.293 126.557 120.570 -0.511 0.000 2.354 54 I HA 0.405 4.575 4.170 -0.000 0.000 0.292 54 I C -0.525 175.471 176.117 -0.202 0.000 0.989 54 I CA -0.302 60.793 61.300 -0.342 0.000 1.188 54 I CB 1.404 39.208 38.000 -0.327 0.000 1.342 54 I HN 0.533 nan 8.210 nan 0.000 0.457 55 I N 5.384 125.849 120.570 -0.175 0.000 2.433 55 I HA 0.467 4.637 4.170 -0.000 0.000 0.292 55 I C 0.058 176.134 176.117 -0.068 0.000 1.001 55 I CA -0.028 61.214 61.300 -0.097 0.000 1.119 55 I CB 1.945 39.876 38.000 -0.115 0.000 1.289 55 I HN 0.551 nan 8.210 nan 0.000 0.438 56 S N 2.902 118.615 115.700 0.022 0.000 2.880 56 S HA 0.554 5.024 4.470 -0.000 0.000 0.308 56 S C -0.361 174.297 174.600 0.096 0.000 1.195 56 S CA -0.404 57.846 58.200 0.084 0.000 0.866 56 S CB 1.519 64.861 63.200 0.237 0.000 1.254 56 S HN 0.719 nan 8.310 nan 0.000 0.571 57 T N 0.531 115.157 114.554 0.119 0.000 2.788 57 T HA 0.407 4.757 4.350 -0.000 0.000 0.287 57 T C -2.119 172.626 174.700 0.074 0.000 1.007 57 T CA -0.938 61.211 62.100 0.082 0.000 1.005 57 T CB 0.072 68.988 68.868 0.080 0.000 1.012 57 T HN 0.331 nan 8.240 nan 0.000 0.530 58 P HA -0.067 nan 4.420 nan 0.000 0.216 58 P C 1.594 178.913 177.300 0.033 0.000 1.150 58 P CA 1.223 64.346 63.100 0.038 0.000 0.837 58 P CB 0.049 31.765 31.700 0.027 0.000 0.786 59 Q N -1.353 118.468 119.800 0.034 0.000 2.250 59 Q HA -0.040 4.299 4.340 -0.000 0.000 0.200 59 Q C 1.297 177.304 176.000 0.011 0.000 0.941 59 Q CA 0.841 56.654 55.803 0.017 0.000 0.872 59 Q CB -0.111 28.635 28.738 0.014 0.000 0.965 59 Q HN 0.325 nan 8.270 nan 0.000 0.480 60 D N -0.173 120.257 120.400 0.050 0.000 2.327 60 D HA -0.009 4.631 4.640 -0.000 0.000 0.205 60 D C 1.516 177.894 176.300 0.131 0.000 0.989 60 D CA 0.689 54.714 54.000 0.043 0.000 0.873 60 D CB 0.245 41.111 40.800 0.110 0.000 0.955 60 D HN 0.109 nan 8.370 nan 0.000 0.515 61 T N 1.958 116.631 114.554 0.197 0.000 2.684 61 T HA -0.105 4.245 4.350 -0.000 0.000 0.267 61 T C -0.869 173.888 174.700 0.096 0.000 1.036 61 T CA 1.156 63.412 62.100 0.260 0.000 1.148 61 T CB -1.067 67.902 68.868 0.168 0.000 0.863 61 T HN 0.176 nan 8.240 nan 0.000 0.436 62 P HA 0.019 nan 4.420 nan 0.000 0.218 62 P C 1.392 178.608 177.300 -0.141 0.000 1.149 62 P CA 0.993 64.032 63.100 -0.103 0.000 0.817 62 P CB -0.016 31.641 31.700 -0.072 0.000 0.785 63 R N -1.568 118.841 120.500 -0.153 0.000 2.092 63 R HA -0.059 4.281 4.340 -0.000 0.000 0.231 63 R C 2.056 178.192 176.300 -0.273 0.000 1.119 63 R CA 1.241 57.196 56.100 -0.242 0.000 0.970 63 R CB -0.896 29.214 30.300 -0.318 0.000 0.864 63 R HN 0.170 nan 8.270 nan 0.000 0.440 64 F N 0.636 120.564 119.950 -0.037 0.000 2.171 64 F HA -0.186 4.340 4.527 -0.000 0.000 0.300 64 F C 2.626 178.367 175.800 -0.098 0.000 1.090 64 F CA 1.432 59.450 58.000 0.029 0.000 1.293 64 F CB -0.518 38.587 39.000 0.176 0.000 1.013 64 F HN 0.104 nan 8.300 nan 0.000 0.486 65 Q N 0.288 119.907 119.800 -0.301 0.000 2.084 65 Q HA -0.242 4.098 4.340 -0.000 0.000 0.202 65 Q C 2.100 177.937 176.000 -0.272 0.000 0.978 65 Q CA 1.723 57.105 55.803 -0.702 0.000 0.844 65 Q CB -0.126 27.996 28.738 -1.027 0.000 0.898 65 Q HN 0.486 nan 8.270 nan 0.000 0.426 66 Q N -0.048 119.641 119.800 -0.185 0.000 2.084 66 Q HA -0.181 4.159 4.340 -0.000 0.000 0.202 66 Q C 2.114 178.071 176.000 -0.072 0.000 0.978 66 Q CA 1.481 57.215 55.803 -0.116 0.000 0.844 66 Q CB -0.142 28.533 28.738 -0.106 0.000 0.898 66 Q HN 0.363 nan 8.270 nan 0.000 0.426 67 L N -0.176 121.024 121.223 -0.039 0.000 2.072 67 L HA -0.078 4.262 4.340 -0.000 0.000 0.205 67 L C 1.649 178.527 176.870 0.014 0.000 1.079 67 L CA 1.672 56.521 54.840 0.016 0.000 0.752 67 L CB 0.033 42.137 42.059 0.075 0.000 0.906 67 L HN 0.149 nan 8.230 nan 0.000 0.436 68 L N -1.395 119.849 121.223 0.035 0.000 2.515 68 L HA 0.410 4.750 4.340 -0.000 0.000 0.223 68 L C 1.541 178.354 176.870 -0.096 0.000 1.079 68 L CA 0.246 55.053 54.840 -0.056 0.000 0.857 68 L CB -0.675 41.438 42.059 0.090 0.000 1.050 68 L HN 0.459 nan 8.230 nan 0.000 0.476 69 G N 2.104 110.897 108.800 -0.012 0.000 2.566 69 G HA2 -0.416 3.544 3.960 -0.000 0.000 0.280 69 G HA3 -0.416 3.544 3.960 -0.000 0.000 0.280 69 G C 0.262 175.227 174.900 0.109 0.000 1.225 69 G CA 0.523 45.622 45.100 -0.003 0.000 0.966 69 G HN 0.500 nan 8.290 nan 0.000 0.560 70 D N 0.642 121.065 120.400 0.038 0.000 2.339 70 D HA 0.394 5.034 4.640 -0.000 0.000 0.217 70 D C 1.845 178.143 176.300 -0.004 0.000 1.050 70 D CA 1.172 55.207 54.000 0.058 0.000 0.856 70 D CB -0.354 40.471 40.800 0.043 0.000 0.922 70 D HN 2.196 nan 8.370 nan 0.000 0.518 71 G N 0.531 109.284 108.800 -0.079 0.000 2.168 71 G HA2 -0.383 3.577 3.960 -0.000 0.000 0.263 71 G HA3 -0.383 3.577 3.960 -0.000 0.000 0.263 71 G C 1.197 176.059 174.900 -0.064 0.000 0.977 71 G CA 0.980 45.995 45.100 -0.143 0.000 0.659 71 G HN 0.685 nan 8.290 nan 0.000 0.533 72 S N 0.197 115.874 115.700 -0.038 0.000 2.481 72 S HA -0.092 4.378 4.470 -0.000 0.000 0.231 72 S C 2.097 176.724 174.600 0.045 0.000 0.996 72 S CA 1.427 59.638 58.200 0.018 0.000 0.942 72 S CB -0.122 63.088 63.200 0.016 0.000 0.768 72 S HN 0.883 nan 8.310 nan 0.000 0.520 73 Q N 0.174 119.957 119.800 -0.029 0.000 2.291 73 Q HA -0.084 4.256 4.340 -0.000 0.000 0.205 73 Q C 0.649 176.797 176.000 0.246 0.000 0.970 73 Q CA 0.866 56.681 55.803 0.019 0.000 0.876 73 Q CB -0.510 28.155 28.738 -0.122 0.000 0.935 73 Q HN 0.796 nan 8.270 nan 0.000 0.455 74 W N 0.490 121.841 121.300 0.085 0.000 3.239 74 W HA 0.497 5.157 4.660 -0.000 0.000 0.368 74 W C 0.760 177.380 176.519 0.167 0.000 1.154 74 W CA -0.203 57.215 57.345 0.120 0.000 1.860 74 W CB -0.167 29.352 29.460 0.099 0.000 1.094 74 W HN 0.390 nan 8.180 nan 0.000 0.643 75 G N 1.224 110.201 108.800 0.296 0.000 2.176 75 G HA2 -0.289 3.671 3.960 -0.000 0.000 0.252 75 G HA3 -0.289 3.671 3.960 -0.000 0.000 0.252 75 G C -0.104 174.835 174.900 0.065 0.000 1.024 75 G CA 0.250 45.468 45.100 0.196 0.000 0.755 75 G HN 0.208 nan 8.290 nan 0.000 0.507 76 L N -1.229 120.054 121.223 0.100 0.000 2.260 76 L HA 0.687 5.027 4.340 -0.000 0.000 0.265 76 L C 0.132 177.010 176.870 0.014 0.000 1.015 76 L CA -1.355 53.504 54.840 0.032 0.000 0.826 76 L CB 1.799 43.935 42.059 0.127 0.000 1.373 76 L HN 0.096 nan 8.230 nan 0.000 0.450 77 N N 0.804 119.506 118.700 0.005 0.000 2.531 77 N HA 0.470 5.210 4.740 -0.000 0.000 0.268 77 N C -1.595 173.907 175.510 -0.014 0.000 1.023 77 N CA -0.295 52.761 53.050 0.009 0.000 0.896 77 N CB 0.726 39.228 38.487 0.026 0.000 1.233 77 N HN 0.407 nan 8.380 nan 0.000 0.512 78 L N 2.271 123.464 121.223 -0.050 0.000 2.309 78 L HA 0.536 4.876 4.340 -0.000 0.000 0.282 78 L C 0.056 176.769 176.870 -0.262 0.000 1.036 78 L CA -0.680 54.047 54.840 -0.188 0.000 0.806 78 L CB 1.625 43.575 42.059 -0.182 0.000 1.220 78 L HN 0.470 nan 8.230 nan 0.000 0.429 79 Q N 1.483 120.987 119.800 -0.493 0.000 2.587 79 Q HA 0.629 4.969 4.340 -0.000 0.000 0.293 79 Q C -1.792 173.729 176.000 -0.800 0.000 1.083 79 Q CA -0.644 54.906 55.803 -0.422 0.000 0.792 79 Q CB 2.690 31.289 28.738 -0.231 0.000 1.484 79 Q HN 0.305 nan 8.270 nan 0.000 0.446 80 Y N -0.569 119.663 120.300 -0.112 0.000 2.524 80 Y HA 0.668 5.218 4.550 -0.000 0.000 0.347 80 Y C -0.523 175.326 175.900 -0.085 0.000 1.005 80 Y CA -0.918 57.126 58.100 -0.094 0.000 1.025 80 Y CB 2.099 40.541 38.460 -0.030 0.000 1.275 80 Y HN 0.173 nan 8.280 nan 0.000 0.460 81 K N 1.236 121.669 120.400 0.055 0.000 2.546 81 K HA 0.530 4.850 4.320 -0.000 0.000 0.264 81 K C -1.807 174.812 176.600 0.031 0.000 0.937 81 K CA -0.754 55.547 56.287 0.022 0.000 0.833 81 K CB 2.977 35.453 32.500 -0.039 0.000 1.378 81 K HN 0.462 nan 8.250 nan 0.000 0.432 82 V N 2.611 122.545 119.914 0.033 0.000 2.509 82 V HA 0.216 4.336 4.120 -0.000 0.000 0.284 82 V C 0.275 176.378 176.094 0.016 0.000 1.047 82 V CA -0.464 61.856 62.300 0.034 0.000 0.952 82 V CB 1.380 33.225 31.823 0.036 0.000 0.988 82 V HN 0.641 nan 8.190 nan 0.000 0.469 83 Q N 6.460 126.269 119.800 0.014 0.000 2.360 83 Q HA 0.285 4.625 4.340 -0.000 0.000 0.254 83 Q C -1.876 174.134 176.000 0.016 0.000 0.975 83 Q CA -1.676 54.131 55.803 0.006 0.000 0.912 83 Q CB 1.837 30.573 28.738 -0.003 0.000 1.212 83 Q HN 0.455 nan 8.270 nan 0.000 0.452 84 P HA -0.122 nan 4.420 nan 0.000 0.216 84 P C -0.231 177.079 177.300 0.017 0.000 1.153 84 P CA 0.971 64.080 63.100 0.016 0.000 0.858 84 P CB 0.313 32.020 31.700 0.013 0.000 0.789 85 S N -2.160 113.548 115.700 0.014 0.000 2.540 85 S HA 0.460 4.930 4.470 -0.000 0.000 0.275 85 S C -2.934 171.674 174.600 0.014 0.000 1.123 85 S CA -1.838 56.371 58.200 0.015 0.000 0.907 85 S CB 1.311 64.518 63.200 0.012 0.000 1.081 85 S HN -0.215 nan 8.310 nan 0.000 0.476 86 P HA 0.338 nan 4.420 nan 0.000 0.238 86 P C -0.710 176.599 177.300 0.015 0.000 1.794 86 P CA -0.134 62.976 63.100 0.017 0.000 1.088 86 P CB -0.029 31.685 31.700 0.024 0.000 1.923 87 D N 1.315 121.721 120.400 0.011 0.000 2.340 87 D HA 0.281 4.921 4.640 -0.000 0.000 0.217 87 D C 1.118 177.425 176.300 0.011 0.000 1.081 87 D CA 0.613 54.619 54.000 0.010 0.000 0.842 87 D CB 0.429 41.234 40.800 0.008 0.000 0.934 87 D HN 0.418 nan 8.370 nan 0.000 0.511 88 G N -0.168 108.639 108.800 0.012 0.000 2.351 88 G HA2 -0.089 3.871 3.960 -0.000 0.000 0.472 88 G HA3 -0.089 3.871 3.960 -0.000 0.000 0.472 88 G C 0.491 175.394 174.900 0.005 0.000 1.570 88 G CA -0.864 44.245 45.100 0.015 0.000 0.921 88 G HN 0.073 nan 8.290 nan 0.000 0.674 89 L N 1.059 122.291 121.223 0.014 0.000 2.043 89 L HA -0.139 4.201 4.340 -0.000 0.000 0.212 89 L C 3.207 180.054 176.870 -0.040 0.000 1.075 89 L CA 2.232 57.066 54.840 -0.011 0.000 0.752 89 L CB -0.572 41.494 42.059 0.011 0.000 0.891 89 L HN 0.851 nan 8.230 nan 0.000 0.432 90 A N -0.713 122.119 122.820 0.021 0.000 2.125 90 A HA -0.237 4.083 4.320 -0.000 0.000 0.219 90 A C 2.230 179.857 177.584 0.072 0.000 1.156 90 A CA 1.270 53.371 52.037 0.107 0.000 0.671 90 A CB -0.487 18.562 19.000 0.083 0.000 0.794 90 A HN 0.491 nan 8.150 nan 0.000 0.459 91 Q N -0.690 119.108 119.800 -0.004 0.000 2.364 91 Q HA -0.078 4.261 4.340 -0.000 0.000 0.209 91 Q C 2.102 178.048 176.000 -0.089 0.000 0.977 91 Q CA 0.857 56.648 55.803 -0.020 0.000 0.885 91 Q CB -0.319 28.409 28.738 -0.017 0.000 0.941 91 Q HN 0.702 nan 8.270 nan 0.000 0.464 92 A N 0.067 122.753 122.820 -0.223 0.000 1.917 92 A HA -0.201 4.119 4.320 -0.000 0.000 0.219 92 A C 1.561 178.920 177.584 -0.376 0.000 1.182 92 A CA 1.356 53.171 52.037 -0.370 0.000 0.633 92 A CB -0.867 17.766 19.000 -0.611 0.000 0.819 92 A HN 0.499 nan 8.150 nan 0.000 0.448 93 F N -0.245 119.686 119.950 -0.032 0.000 2.407 93 F HA 0.013 4.540 4.527 -0.000 0.000 0.299 93 F C 2.025 177.819 175.800 -0.011 0.000 1.097 93 F CA 0.754 58.738 58.000 -0.026 0.000 1.422 93 F CB -0.259 38.687 39.000 -0.089 0.000 1.067 93 F HN 0.148 nan 8.300 nan 0.000 0.539 94 I N -0.293 120.338 120.570 0.103 0.000 2.277 94 I HA -0.207 3.963 4.170 -0.000 0.000 0.243 94 I C 2.177 178.319 176.117 0.041 0.000 1.094 94 I CA 1.215 62.554 61.300 0.065 0.000 1.393 94 I CB -0.436 37.589 38.000 0.041 0.000 1.078 94 I HN 0.047 nan 8.210 nan 0.000 0.417 95 I N 1.117 121.693 120.570 0.010 0.000 2.286 95 I HA -0.177 3.993 4.170 -0.000 0.000 0.248 95 I C 2.257 178.388 176.117 0.023 0.000 1.115 95 I CA 1.537 62.839 61.300 0.002 0.000 1.392 95 I CB -0.524 37.458 38.000 -0.030 0.000 1.065 95 I HN 0.233 nan 8.210 nan 0.000 0.418 96 G N -0.234 108.586 108.800 0.034 0.000 3.181 96 G HA2 -0.080 3.880 3.960 -0.000 0.000 0.219 96 G HA3 -0.080 3.880 3.960 -0.000 0.000 0.219 96 G C 1.275 176.289 174.900 0.191 0.000 1.182 96 G CA -0.045 45.129 45.100 0.124 0.000 0.791 96 G HN 0.428 nan 8.290 nan 0.000 0.537 97 E N 0.693 120.969 120.200 0.127 0.000 2.070 97 E HA -0.247 4.103 4.350 -0.000 0.000 0.197 97 E C 2.015 178.674 176.600 0.098 0.000 1.004 97 E CA 1.519 57.984 56.400 0.108 0.000 0.805 97 E CB -0.159 29.584 29.700 0.072 0.000 0.744 97 E HN 0.590 nan 8.360 nan 0.000 0.451 98 E N -0.608 119.654 120.200 0.103 0.000 2.072 98 E HA -0.199 4.151 4.350 -0.000 0.000 0.191 98 E C 1.954 178.626 176.600 0.120 0.000 0.985 98 E CA 1.097 57.551 56.400 0.090 0.000 0.801 98 E CB -0.285 29.467 29.700 0.086 0.000 0.750 98 E HN 0.404 nan 8.360 nan 0.000 0.452 99 F N 1.052 121.010 119.950 0.013 0.000 2.216 99 F HA -0.108 4.419 4.527 -0.000 0.000 0.300 99 F C 1.819 177.631 175.800 0.020 0.000 1.085 99 F CA 1.194 59.198 58.000 0.008 0.000 1.326 99 F CB -0.052 38.943 39.000 -0.007 0.000 1.027 99 F HN -0.011 nan 8.300 nan 0.000 0.497 100 I N -0.008 120.491 120.570 -0.119 0.000 2.406 100 I HA 0.023 4.193 4.170 -0.000 0.000 0.249 100 I C 2.076 178.098 176.117 -0.157 0.000 1.122 100 I CA 0.752 61.921 61.300 -0.218 0.000 1.431 100 I CB -1.155 36.864 38.000 0.031 0.000 1.087 100 I HN 0.427 nan 8.210 nan 0.000 0.424 101 G N 0.935 109.692 108.800 -0.071 0.000 2.611 101 G HA2 -0.356 3.604 3.960 -0.000 0.000 0.301 101 G HA3 -0.356 3.604 3.960 -0.000 0.000 0.301 101 G C 0.876 175.755 174.900 -0.036 0.000 1.233 101 G CA 0.147 45.217 45.100 -0.049 0.000 0.993 101 G HN 0.476 nan 8.290 nan 0.000 0.553 102 G N 0.109 108.886 108.800 -0.038 0.000 3.141 102 G HA2 0.422 4.382 3.960 -0.000 0.000 0.218 102 G HA3 0.422 4.382 3.960 -0.000 0.000 0.218 102 G C 0.213 175.100 174.900 -0.022 0.000 1.170 102 G CA 1.030 46.116 45.100 -0.024 0.000 0.769 102 G HN 0.643 nan 8.290 nan 0.000 0.546 103 D N 0.610 120.986 120.400 -0.040 0.000 2.387 103 D HA 0.236 4.876 4.640 -0.000 0.000 0.255 103 D C -0.382 175.922 176.300 0.006 0.000 1.081 103 D CA -0.418 53.563 54.000 -0.032 0.000 0.994 103 D CB 1.118 41.874 40.800 -0.073 0.000 1.127 103 D HN -0.086 nan 8.370 nan 0.000 0.513 104 D N -0.247 120.170 120.400 0.029 0.000 2.361 104 D HA 0.206 4.846 4.640 -0.000 0.000 0.239 104 D C -0.227 176.135 176.300 0.104 0.000 1.200 104 D CA 0.243 54.290 54.000 0.080 0.000 0.915 104 D CB 0.819 41.668 40.800 0.081 0.000 1.170 104 D HN 0.151 nan 8.370 nan 0.000 0.444 105 C N 0.491 119.904 119.300 0.187 0.000 3.090 105 C HA 0.684 5.144 4.460 -0.000 0.000 0.347 105 C C -0.845 174.317 174.990 0.287 0.000 1.147 105 C CA -0.383 58.773 59.018 0.231 0.000 1.305 105 C CB 0.681 28.607 27.740 0.311 0.000 1.692 105 C HN 0.664 nan 8.230 nan 0.000 0.506 106 A N 3.476 126.408 122.820 0.187 0.000 2.294 106 A HA 0.897 5.217 4.320 -0.000 0.000 0.330 106 A C -1.224 176.427 177.584 0.112 0.000 1.133 106 A CA -0.484 51.542 52.037 -0.018 0.000 0.836 106 A CB 1.201 19.997 19.000 -0.341 0.000 1.190 106 A HN 1.345 nan 8.150 nan 0.000 0.492 107 L N 1.530 122.819 121.223 0.110 0.000 2.408 107 L HA 0.793 5.133 4.340 -0.000 0.000 0.268 107 L C -1.118 175.839 176.870 0.144 0.000 0.986 107 L CA -0.548 54.390 54.840 0.163 0.000 0.820 107 L CB 1.954 44.181 42.059 0.279 0.000 1.303 107 L HN 0.724 nan 8.230 nan 0.000 0.411 108 V N 5.698 125.671 119.914 0.098 0.000 2.789 108 V HA 0.553 4.672 4.120 -0.000 0.000 0.311 108 V C -0.652 175.543 176.094 0.168 0.000 1.073 108 V CA -0.738 61.642 62.300 0.134 0.000 0.921 108 V CB 2.198 34.060 31.823 0.066 0.000 1.009 108 V HN 0.778 nan 8.190 nan 0.000 0.426 109 L N 5.221 126.589 121.223 0.240 0.000 2.397 109 L HA 0.371 4.711 4.340 -0.000 0.000 0.271 109 L C 1.802 178.773 176.870 0.169 0.000 1.148 109 L CA 0.524 55.484 54.840 0.201 0.000 0.825 109 L CB 0.882 43.096 42.059 0.259 0.000 1.117 109 L HN 0.850 nan 8.230 nan 0.000 0.456 110 G N 0.797 109.661 108.800 0.106 0.000 2.559 110 G HA2 -0.185 3.775 3.960 -0.000 0.000 0.216 110 G HA3 -0.185 3.775 3.960 -0.000 0.000 0.216 110 G C 0.653 175.634 174.900 0.135 0.000 1.126 110 G CA 0.515 45.670 45.100 0.092 0.000 0.778 110 G HN 0.865 nan 8.290 nan 0.000 0.543 111 D N -0.995 119.484 120.400 0.131 0.000 2.501 111 D HA 0.054 4.694 4.640 -0.000 0.000 0.226 111 D C 0.031 176.374 176.300 0.070 0.000 1.198 111 D CA -0.584 53.474 54.000 0.098 0.000 0.830 111 D CB -0.649 40.191 40.800 0.067 0.000 1.014 111 D HN 0.111 nan 8.370 nan 0.000 0.496 112 N N 0.590 119.375 118.700 0.142 0.000 2.430 112 N HA 0.412 5.152 4.740 -0.000 0.000 0.292 112 N C -0.711 174.850 175.510 0.085 0.000 1.051 112 N CA -0.529 52.589 53.050 0.114 0.000 0.917 112 N CB 1.853 40.541 38.487 0.335 0.000 1.164 112 N HN 0.030 nan 8.380 nan 0.000 0.484 113 I N 3.146 123.632 120.570 -0.140 0.000 2.410 113 I HA 0.352 4.522 4.170 -0.000 0.000 0.286 113 I C -1.067 174.973 176.117 -0.129 0.000 1.009 113 I CA -0.536 60.745 61.300 -0.033 0.000 1.111 113 I CB 0.923 38.816 38.000 -0.180 0.000 1.262 113 I HN 0.301 nan 8.210 nan 0.000 0.443 114 F N 6.071 126.158 119.950 0.227 0.000 2.480 114 F HA 0.556 5.083 4.527 -0.000 0.000 0.329 114 F C -0.520 175.470 175.800 0.315 0.000 1.091 114 F CA -0.746 57.374 58.000 0.201 0.000 0.972 114 F CB 1.748 40.778 39.000 0.049 0.000 1.150 114 F HN 0.303 nan 8.300 nan 0.000 0.467 115 Y N 1.190 121.718 120.300 0.379 0.000 2.479 115 Y HA 0.738 5.288 4.550 -0.000 0.000 0.338 115 Y C -0.690 175.464 175.900 0.423 0.000 1.055 115 Y CA -0.935 57.385 58.100 0.366 0.000 1.023 115 Y CB 2.018 40.701 38.460 0.372 0.000 1.287 115 Y HN 0.816 nan 8.280 nan 0.000 0.447 116 G N 2.726 111.276 108.800 -0.416 0.000 2.328 116 G HA2 0.219 4.179 3.960 -0.000 0.000 0.299 116 G HA3 0.219 4.179 3.960 -0.000 0.000 0.299 116 G C -2.177 172.564 174.900 -0.265 0.000 1.435 116 G CA -1.130 43.679 45.100 -0.486 0.000 0.865 116 G HN 1.033 nan 8.290 nan 0.000 0.601 117 H N 0.463 119.292 119.070 -0.400 0.000 2.964 117 H HA 0.385 4.941 4.556 -0.000 0.000 0.328 117 H C 0.754 176.043 175.328 -0.065 0.000 1.030 117 H CA 1.894 57.813 56.048 -0.216 0.000 1.445 117 H CB 0.603 30.236 29.762 -0.215 0.000 1.449 117 H HN 0.601 nan 8.280 nan 0.000 0.581 118 D N 2.566 122.636 120.400 -0.551 0.000 3.012 118 D HA -0.228 4.412 4.640 -0.000 0.000 0.222 118 D C 1.281 177.560 176.300 -0.036 0.000 1.167 118 D CA 0.955 54.734 54.000 -0.368 0.000 0.854 118 D CB -1.166 39.343 40.800 -0.484 0.000 1.107 118 D HN 0.520 nan 8.370 nan 0.000 0.421 119 L N 0.275 121.535 121.223 0.061 0.000 2.083 119 L HA -0.006 4.334 4.340 -0.000 0.000 0.209 119 L C -0.861 175.953 176.870 -0.095 0.000 1.083 119 L CA 2.097 56.945 54.840 0.013 0.000 0.752 119 L CB -0.858 41.225 42.059 0.040 0.000 0.899 119 L HN 0.033 nan 8.230 nan 0.000 0.433 120 P HA -0.135 nan 4.420 nan 0.000 0.219 120 P C 1.356 178.604 177.300 -0.087 0.000 1.150 120 P CA 1.454 64.511 63.100 -0.071 0.000 0.814 120 P CB 0.016 31.686 31.700 -0.052 0.000 0.787 121 K N -0.938 119.409 120.400 -0.088 0.000 2.103 121 K HA -0.068 4.252 4.320 -0.000 0.000 0.204 121 K C 1.923 178.469 176.600 -0.089 0.000 1.052 121 K CA 0.769 57.006 56.287 -0.083 0.000 0.945 121 K CB -0.732 31.721 32.500 -0.079 0.000 0.722 121 K HN 0.060 nan 8.250 nan 0.000 0.443 122 L N 1.208 122.375 121.223 -0.094 0.000 2.017 122 L HA -0.156 4.184 4.340 -0.000 0.000 0.208 122 L C 2.088 178.877 176.870 -0.136 0.000 1.073 122 L CA 1.693 56.473 54.840 -0.101 0.000 0.745 122 L CB -0.172 41.784 42.059 -0.172 0.000 0.894 122 L HN 0.157 nan 8.230 nan 0.000 0.432 123 M N -1.378 118.099 119.600 -0.205 0.000 2.254 123 M HA -0.155 4.325 4.480 -0.000 0.000 0.265 123 M C 2.164 178.259 176.300 -0.343 0.000 1.066 123 M CA 1.514 56.644 55.300 -0.283 0.000 1.123 123 M CB -0.492 32.016 32.600 -0.153 0.000 1.388 123 M HN 0.311 nan 8.290 nan 0.000 0.425 124 E N 1.079 121.161 120.200 -0.197 0.000 2.153 124 E HA -0.190 4.160 4.350 -0.000 0.000 0.194 124 E C 1.982 178.466 176.600 -0.192 0.000 0.988 124 E CA 1.310 57.612 56.400 -0.165 0.000 0.811 124 E CB 0.067 29.709 29.700 -0.097 0.000 0.746 124 E HN 0.485 nan 8.360 nan 0.000 0.466 125 A N 0.934 123.646 122.820 -0.180 0.000 1.933 125 A HA -0.081 4.239 4.320 -0.000 0.000 0.218 125 A C 2.329 179.772 177.584 -0.235 0.000 1.175 125 A CA 1.666 53.605 52.037 -0.163 0.000 0.628 125 A CB -0.585 18.347 19.000 -0.112 0.000 0.814 125 A HN 0.403 nan 8.150 nan 0.000 0.444 126 A N -0.755 121.840 122.820 -0.375 0.000 1.929 126 A HA 0.097 4.417 4.320 -0.000 0.000 0.216 126 A C 2.172 179.424 177.584 -0.553 0.000 1.176 126 A CA 1.462 53.181 52.037 -0.529 0.000 0.628 126 A CB -0.766 17.715 19.000 -0.864 0.000 0.816 126 A HN 0.336 nan 8.150 nan 0.000 0.444 127 V N 1.074 120.622 119.914 -0.609 0.000 2.407 127 V HA -0.300 3.820 4.120 -0.000 0.000 0.248 127 V C 2.060 178.063 176.094 -0.152 0.000 1.055 127 V CA 2.265 64.383 62.300 -0.305 0.000 1.049 127 V CB -1.125 30.592 31.823 -0.177 0.000 0.662 127 V HN 0.656 nan 8.190 nan 0.000 0.455 128 N N -0.444 118.163 118.700 -0.155 0.000 2.309 128 N HA -0.115 4.625 4.740 -0.000 0.000 0.182 128 N C 1.003 176.463 175.510 -0.084 0.000 1.018 128 N CA 0.193 53.185 53.050 -0.096 0.000 0.876 128 N CB -0.017 38.417 38.487 -0.089 0.000 0.972 128 N HN 0.396 nan 8.380 nan 0.000 0.434 129 K N 1.603 121.937 120.400 -0.111 0.000 2.524 129 K HA -0.094 4.226 4.320 -0.000 0.000 0.279 129 K C 0.511 177.080 176.600 -0.052 0.000 0.993 129 K CA 0.377 56.611 56.287 -0.087 0.000 1.030 129 K CB 0.579 33.009 32.500 -0.117 0.000 0.891 129 K HN 0.091 nan 8.250 nan 0.000 0.488 130 E N 1.238 121.417 120.200 -0.034 0.000 2.127 130 E HA 0.034 4.384 4.350 -0.000 0.000 0.191 130 E C -0.147 176.455 176.600 0.003 0.000 0.964 130 E CA 0.589 56.981 56.400 -0.014 0.000 0.832 130 E CB 0.556 30.249 29.700 -0.012 0.000 0.790 130 E HN 0.444 nan 8.360 nan 0.000 0.465 131 S N -0.621 115.082 115.700 0.005 0.000 2.538 131 S HA 0.654 5.124 4.470 -0.000 0.000 0.288 131 S C 0.078 174.703 174.600 0.042 0.000 1.108 131 S CA -0.117 58.104 58.200 0.035 0.000 0.971 131 S CB 2.329 65.550 63.200 0.036 0.000 1.041 131 S HN 0.440 nan 8.310 nan 0.000 0.483 132 G N 1.231 110.095 108.800 0.107 0.000 2.384 132 G HA2 0.457 4.417 3.960 -0.000 0.000 0.204 132 G HA3 0.457 4.417 3.960 -0.000 0.000 0.204 132 G C -0.825 173.945 174.900 -0.216 0.000 1.237 132 G CA -0.131 45.017 45.100 0.081 0.000 1.060 132 G HN 1.483 nan 8.290 nan 0.000 0.514 133 A N -1.945 120.608 122.820 -0.444 0.000 2.569 133 A HA 0.991 5.311 4.320 -0.000 0.000 0.290 133 A C -0.385 176.959 177.584 -0.401 0.000 1.136 133 A CA 0.552 52.219 52.037 -0.616 0.000 0.710 133 A CB 1.796 20.095 19.000 -1.168 0.000 1.303 133 A HN 1.751 nan 8.150 nan 0.000 0.413 134 T N 0.602 114.917 114.554 -0.399 0.000 2.921 134 T HA 0.638 4.988 4.350 -0.000 0.000 0.297 134 T C -0.516 173.906 174.700 -0.462 0.000 1.013 134 T CA -0.132 61.730 62.100 -0.396 0.000 0.990 134 T CB 1.221 69.858 68.868 -0.385 0.000 1.023 134 T HN 1.717 nan 8.240 nan 0.000 0.447 135 V N -0.045 119.539 119.914 -0.549 0.000 3.141 135 V HA 0.914 5.034 4.120 -0.000 0.000 0.312 135 V C -1.671 173.917 176.094 -0.844 0.000 1.157 135 V CA -1.272 60.716 62.300 -0.520 0.000 1.041 135 V CB 1.823 33.554 31.823 -0.155 0.000 1.071 135 V HN 0.723 nan 8.190 nan 0.000 0.441 136 F N 0.667 120.505 119.950 -0.187 0.000 2.507 136 F HA 0.882 5.408 4.527 -0.000 0.000 0.325 136 F C 0.486 176.231 175.800 -0.093 0.000 1.116 136 F CA -0.368 57.542 58.000 -0.150 0.000 0.930 136 F CB 2.063 40.922 39.000 -0.234 0.000 1.146 136 F HN 0.890 nan 8.300 nan 0.000 0.447 137 A N 3.313 126.240 122.820 0.178 0.000 2.317 137 A HA 0.707 5.027 4.320 -0.000 0.000 0.327 137 A C -2.018 175.845 177.584 0.465 0.000 1.178 137 A CA -0.602 51.602 52.037 0.278 0.000 0.817 137 A CB 0.674 19.860 19.000 0.311 0.000 1.189 137 A HN 0.802 nan 8.150 nan 0.000 0.489 138 Y N 2.233 122.729 120.300 0.326 0.000 2.421 138 Y HA 0.335 4.885 4.550 -0.000 0.000 0.339 138 Y C -0.125 175.936 175.900 0.268 0.000 0.996 138 Y CA -0.632 57.664 58.100 0.327 0.000 1.046 138 Y CB 1.309 39.905 38.460 0.228 0.000 1.226 138 Y HN 0.832 nan 8.280 nan 0.000 0.445 139 H N 5.815 124.678 119.070 -0.346 0.000 2.848 139 H HA 0.462 5.018 4.556 -0.000 0.000 0.317 139 H C -0.798 174.338 175.328 -0.320 0.000 1.046 139 H CA 0.693 56.380 56.048 -0.602 0.000 1.470 139 H CB 0.638 29.942 29.762 -0.762 0.000 1.483 139 H HN 0.628 nan 8.280 nan 0.000 0.548 140 V N 2.554 122.376 119.914 -0.154 0.000 3.141 140 V HA 0.285 4.404 4.120 -0.000 0.000 0.312 140 V C 0.843 176.929 176.094 -0.012 0.000 1.157 140 V CA -1.113 61.211 62.300 0.040 0.000 1.041 140 V CB 2.043 33.946 31.823 0.134 0.000 1.071 140 V HN 0.631 nan 8.190 nan 0.000 0.441 141 N N 1.176 119.910 118.700 0.058 0.000 2.354 141 N HA -0.021 4.719 4.740 -0.000 0.000 0.179 141 N C 0.174 175.711 175.510 0.045 0.000 1.021 141 N CA 1.491 54.568 53.050 0.046 0.000 0.887 141 N CB -0.023 38.492 38.487 0.045 0.000 0.974 141 N HN 0.997 nan 8.380 nan 0.000 0.437 142 D N -0.824 119.631 120.400 0.092 0.000 2.607 142 D HA 0.204 4.844 4.640 -0.000 0.000 0.318 142 D C -2.121 174.283 176.300 0.174 0.000 1.212 142 D CA -1.566 52.492 54.000 0.097 0.000 0.861 142 D CB 0.984 41.826 40.800 0.070 0.000 1.064 142 D HN 0.102 nan 8.370 nan 0.000 0.500 143 P HA -0.192 nan 4.420 nan 0.000 0.218 143 P C 1.395 178.816 177.300 0.201 0.000 1.149 143 P CA 1.144 64.384 63.100 0.234 0.000 0.817 143 P CB 0.316 32.081 31.700 0.108 0.000 0.785 144 E N 1.462 121.717 120.200 0.092 0.000 2.331 144 E HA -0.203 4.147 4.350 -0.000 0.000 0.199 144 E C 1.576 178.160 176.600 -0.028 0.000 1.008 144 E CA 1.026 57.451 56.400 0.041 0.000 0.843 144 E CB -0.867 28.844 29.700 0.018 0.000 0.761 144 E HN 0.305 nan 8.360 nan 0.000 0.507 145 R N -0.636 119.780 120.500 -0.139 0.000 2.307 145 R HA 0.103 4.443 4.340 -0.000 0.000 0.199 145 R C 0.160 176.145 176.300 -0.525 0.000 1.000 145 R CA 0.517 56.373 56.100 -0.407 0.000 1.023 145 R CB -0.023 29.818 30.300 -0.765 0.000 0.908 145 R HN 0.219 nan 8.270 nan 0.000 0.473 146 Y N -1.507 118.863 120.300 0.116 0.000 2.693 146 Y HA 0.463 5.013 4.550 -0.000 0.000 0.331 146 Y C 0.958 176.945 175.900 0.146 0.000 1.092 146 Y CA -1.510 56.690 58.100 0.166 0.000 1.131 146 Y CB 0.787 39.392 38.460 0.241 0.000 1.318 146 Y HN -0.136 nan 8.280 nan 0.000 0.510 147 G N 0.612 109.636 108.800 0.373 0.000 2.365 147 G HA2 0.436 4.396 3.960 -0.000 0.000 0.249 147 G HA3 0.436 4.396 3.960 -0.000 0.000 0.249 147 G C -1.195 173.846 174.900 0.234 0.000 1.288 147 G CA -0.154 45.096 45.100 0.251 0.000 0.887 147 G HN 0.328 nan 8.290 nan 0.000 0.524 148 V N 2.997 123.010 119.914 0.165 0.000 2.555 148 V HA 0.465 4.585 4.120 -0.000 0.000 0.302 148 V C 0.131 176.268 176.094 0.071 0.000 1.038 148 V CA -0.898 61.490 62.300 0.145 0.000 0.887 148 V CB 1.631 33.534 31.823 0.133 0.000 0.991 148 V HN 0.651 nan 8.190 nan 0.000 0.434 149 V N 4.292 124.239 119.914 0.054 0.000 2.472 149 V HA 0.596 4.716 4.120 -0.000 0.000 0.290 149 V C -0.172 175.776 176.094 -0.244 0.000 1.037 149 V CA -0.145 62.061 62.300 -0.157 0.000 0.908 149 V CB 1.605 33.238 31.823 -0.317 0.000 0.985 149 V HN 1.054 nan 8.190 nan 0.000 0.454 150 E N 5.328 125.326 120.200 -0.337 0.000 2.151 150 E HA 0.481 4.831 4.350 -0.000 0.000 0.275 150 E C -1.687 174.686 176.600 -0.378 0.000 0.936 150 E CA -0.579 55.702 56.400 -0.199 0.000 0.777 150 E CB 1.271 30.927 29.700 -0.073 0.000 1.108 150 E HN 0.664 nan 8.360 nan 0.000 0.401 151 F N 2.051 122.015 119.950 0.024 0.000 2.538 151 F HA 0.316 4.843 4.527 -0.000 0.000 0.325 151 F C 0.818 176.623 175.800 0.008 0.000 1.066 151 F CA -0.808 57.191 58.000 -0.002 0.000 0.946 151 F CB 1.510 40.493 39.000 -0.028 0.000 1.199 151 F HN 0.430 nan 8.300 nan 0.000 0.473 152 D N 0.518 121.039 120.400 0.201 0.000 2.478 152 D HA 0.215 4.855 4.640 -0.000 0.000 0.274 152 D C 0.936 177.299 176.300 0.104 0.000 1.234 152 D CA -0.140 53.928 54.000 0.114 0.000 1.069 152 D CB 0.954 41.812 40.800 0.096 0.000 1.113 152 D HN 0.433 nan 8.370 nan 0.000 0.571 153 K N -0.189 120.250 120.400 0.066 0.000 2.209 153 K HA -0.043 4.277 4.320 -0.000 0.000 0.204 153 K C 1.200 177.821 176.600 0.035 0.000 1.048 153 K CA 0.892 57.208 56.287 0.048 0.000 0.940 153 K CB 0.092 32.613 32.500 0.035 0.000 0.729 153 K HN 0.222 nan 8.250 nan 0.000 0.451 154 N N -0.333 118.390 118.700 0.038 0.000 2.398 154 N HA 0.017 4.757 4.740 -0.000 0.000 0.188 154 N C 0.810 176.327 175.510 0.011 0.000 1.122 154 N CA 1.010 54.073 53.050 0.022 0.000 0.866 154 N CB 1.117 39.617 38.487 0.022 0.000 0.970 154 N HN 0.355 nan 8.380 nan 0.000 0.462 155 G N 0.193 109.011 108.800 0.030 0.000 2.141 155 G HA2 -0.241 3.718 3.960 -0.000 0.000 0.231 155 G HA3 -0.241 3.718 3.960 -0.000 0.000 0.231 155 G C -0.007 174.971 174.900 0.131 0.000 0.984 155 G CA 0.188 45.266 45.100 -0.037 0.000 0.660 155 G HN 0.296 nan 8.290 nan 0.000 0.525 156 T N 1.338 116.006 114.554 0.190 0.000 2.817 156 T HA 0.632 4.982 4.350 -0.000 0.000 0.293 156 T C 0.746 175.599 174.700 0.255 0.000 0.964 156 T CA 0.507 62.724 62.100 0.195 0.000 1.085 156 T CB 1.572 70.493 68.868 0.088 0.000 0.921 156 T HN 1.327 nan 8.240 nan 0.000 0.502 157 A N 3.059 125.964 122.820 0.141 0.000 2.454 157 A HA 0.446 4.766 4.320 -0.000 0.000 0.260 157 A C 1.119 178.624 177.584 -0.132 0.000 1.106 157 A CA -0.342 51.546 52.037 -0.248 0.000 0.780 157 A CB -0.537 18.287 19.000 -0.293 0.000 1.044 157 A HN 0.997 nan 8.150 nan 0.000 0.498 158 I N 0.296 120.774 120.570 -0.153 0.000 4.403 158 I HA 0.334 4.504 4.170 -0.000 0.000 0.331 158 I C 0.404 176.477 176.117 -0.073 0.000 1.327 158 I CA 0.438 61.695 61.300 -0.072 0.000 1.175 158 I CB 0.220 38.202 38.000 -0.029 0.000 1.165 158 I HN 0.568 nan 8.210 nan 0.000 0.413 159 S N 0.553 116.184 115.700 -0.116 0.000 2.587 159 S HA 0.734 5.204 4.470 -0.000 0.000 0.269 159 S C -1.760 172.787 174.600 -0.088 0.000 1.154 159 S CA -0.692 57.463 58.200 -0.075 0.000 0.824 159 S CB 2.224 65.399 63.200 -0.042 0.000 1.118 159 S HN 0.084 nan 8.310 nan 0.000 0.462 160 L N 1.220 122.422 121.223 -0.036 0.000 2.401 160 L HA 0.698 5.038 4.340 -0.000 0.000 0.266 160 L C -0.679 176.203 176.870 0.020 0.000 0.991 160 L CA -0.210 54.626 54.840 -0.008 0.000 0.818 160 L CB 1.771 43.841 42.059 0.018 0.000 1.321 160 L HN 0.976 nan 8.230 nan 0.000 0.413 161 E N 1.187 121.411 120.200 0.040 0.000 2.275 161 E HA 0.321 4.671 4.350 -0.000 0.000 0.270 161 E C -1.377 175.267 176.600 0.073 0.000 0.882 161 E CA -0.833 55.596 56.400 0.049 0.000 0.758 161 E CB 2.811 32.535 29.700 0.040 0.000 1.195 161 E HN 0.381 nan 8.360 nan 0.000 0.419 162 E N 2.937 123.179 120.200 0.071 0.000 2.152 162 E HA 0.079 4.429 4.350 -0.000 0.000 0.285 162 E C -0.935 175.706 176.600 0.069 0.000 1.043 162 E CA -0.152 56.299 56.400 0.085 0.000 0.839 162 E CB 0.287 30.032 29.700 0.077 0.000 1.069 162 E HN 0.394 nan 8.360 nan 0.000 0.399 163 K N 3.819 124.265 120.400 0.078 0.000 3.451 163 K HA -0.140 4.180 4.320 -0.000 0.000 0.273 163 K C -2.191 174.431 176.600 0.038 0.000 0.944 163 K CA 0.576 56.890 56.287 0.045 0.000 0.734 163 K CB -1.317 31.195 32.500 0.020 0.000 1.437 163 K HN 0.569 nan 8.250 nan 0.000 0.454 164 P HA -0.065 nan 4.420 nan 0.000 0.268 164 P C 0.951 178.269 177.300 0.030 0.000 1.205 164 P CA 0.061 63.184 63.100 0.040 0.000 0.771 164 P CB 0.709 32.438 31.700 0.048 0.000 0.858 165 L N 0.700 121.937 121.223 0.023 0.000 2.201 165 L HA -0.028 4.311 4.340 -0.000 0.000 0.212 165 L C 1.198 178.081 176.870 0.022 0.000 1.105 165 L CA 1.467 56.318 54.840 0.018 0.000 0.775 165 L CB -0.203 41.864 42.059 0.015 0.000 0.913 165 L HN 0.432 nan 8.230 nan 0.000 0.440 166 E N 0.165 120.380 120.200 0.026 0.000 2.795 166 E HA 0.285 4.635 4.350 -0.000 0.000 0.226 166 E C -2.276 174.347 176.600 0.037 0.000 1.088 166 E CA -1.982 54.435 56.400 0.029 0.000 0.812 166 E CB 1.215 30.930 29.700 0.026 0.000 1.328 166 E HN 0.004 nan 8.360 nan 0.000 0.410 167 P HA 0.081 nan 4.420 nan 0.000 0.266 167 P C 0.529 177.864 177.300 0.059 0.000 1.195 167 P CA 0.045 63.179 63.100 0.056 0.000 0.768 167 P CB 0.998 32.734 31.700 0.060 0.000 0.838 168 K N 0.340 120.780 120.400 0.068 0.000 2.361 168 K HA 0.090 4.410 4.320 -0.000 0.000 0.196 168 K C 0.866 177.535 176.600 0.114 0.000 1.039 168 K CA 0.525 56.858 56.287 0.076 0.000 1.001 168 K CB 0.178 32.715 32.500 0.061 0.000 0.795 168 K HN 0.652 nan 8.250 nan 0.000 0.495 169 S N -1.357 114.422 115.700 0.131 0.000 2.672 169 S HA 0.275 4.745 4.470 -0.000 0.000 0.271 169 S C -0.521 174.126 174.600 0.078 0.000 1.171 169 S CA -1.024 57.286 58.200 0.183 0.000 0.817 169 S CB 0.853 64.290 63.200 0.395 0.000 1.150 169 S HN -0.071 nan 8.310 nan 0.000 0.478 170 N N -0.211 118.444 118.700 -0.075 0.000 2.268 170 N HA 0.202 4.942 4.740 -0.000 0.000 0.204 170 N C -1.271 173.984 175.510 -0.424 0.000 1.124 170 N CA 0.199 53.020 53.050 -0.382 0.000 0.838 170 N CB -0.124 37.809 38.487 -0.923 0.000 0.994 170 N HN 0.553 nan 8.380 nan 0.000 0.489 171 Y N 1.122 121.440 120.300 0.031 0.000 2.477 171 Y HA 0.394 4.943 4.550 -0.000 0.000 0.349 171 Y C 0.667 176.661 175.900 0.158 0.000 0.977 171 Y CA -0.757 57.433 58.100 0.151 0.000 1.214 171 Y CB 0.723 39.398 38.460 0.358 0.000 1.124 171 Y HN -0.063 nan 8.280 nan 0.000 0.521 172 A N 3.188 126.166 122.820 0.263 0.000 2.316 172 A HA 0.581 4.901 4.320 -0.000 0.000 0.284 172 A C -0.523 177.151 177.584 0.149 0.000 1.115 172 A CA -0.694 51.476 52.037 0.222 0.000 0.812 172 A CB 0.469 19.538 19.000 0.115 0.000 1.064 172 A HN 0.523 nan 8.150 nan 0.000 0.489 173 V N 3.043 123.028 119.914 0.118 0.000 2.470 173 V HA 0.249 4.369 4.120 -0.000 0.000 0.276 173 V C 1.283 177.245 176.094 -0.220 0.000 1.040 173 V CA 0.319 62.625 62.300 0.010 0.000 1.008 173 V CB 0.285 32.184 31.823 0.126 0.000 0.990 173 V HN 1.118 nan 8.190 nan 0.000 0.477 174 T N 2.223 116.439 114.554 -0.564 0.000 2.726 174 T HA 0.301 4.651 4.350 -0.000 0.000 0.294 174 T C 1.119 175.447 174.700 -0.619 0.000 1.013 174 T CA 0.057 61.435 62.100 -1.204 0.000 0.996 174 T CB 1.157 69.199 68.868 -1.377 0.000 1.016 174 T HN 0.782 nan 8.240 nan 0.000 0.529 175 G N -0.021 108.605 108.800 -0.291 0.000 3.496 175 G HA2 0.433 4.393 3.960 -0.000 0.000 0.273 175 G HA3 0.433 4.393 3.960 -0.000 0.000 0.273 175 G C -0.389 174.433 174.900 -0.130 0.000 1.279 175 G CA -0.315 44.780 45.100 -0.009 0.000 1.041 175 G HN 0.664 nan 8.290 nan 0.000 0.539 176 L N 0.196 121.114 121.223 -0.508 0.000 2.385 176 L HA 0.782 5.122 4.340 -0.000 0.000 0.273 176 L C -1.775 174.746 176.870 -0.582 0.000 0.990 176 L CA -1.589 52.981 54.840 -0.449 0.000 0.821 176 L CB 1.429 43.109 42.059 -0.632 0.000 1.279 176 L HN 0.127 nan 8.230 nan 0.000 0.412 177 Y N 4.162 124.316 120.300 -0.243 0.000 2.504 177 Y HA 0.631 5.181 4.550 -0.000 0.000 0.344 177 Y C -1.147 174.337 175.900 -0.694 0.000 1.023 177 Y CA -0.669 57.233 58.100 -0.330 0.000 1.020 177 Y CB 1.946 40.330 38.460 -0.126 0.000 1.282 177 Y HN 0.383 nan 8.280 nan 0.000 0.454 178 F N 2.256 121.959 119.950 -0.411 0.000 2.493 178 F HA 0.608 5.135 4.527 -0.000 0.000 0.329 178 F C -0.904 174.476 175.800 -0.701 0.000 1.126 178 F CA -1.087 56.699 58.000 -0.356 0.000 0.937 178 F CB 1.268 40.139 39.000 -0.214 0.000 1.146 178 F HN 0.375 nan 8.300 nan 0.000 0.442 179 Y N 0.830 121.180 120.300 0.082 0.000 2.602 179 Y HA 0.374 4.924 4.550 -0.000 0.000 0.342 179 Y C -0.105 175.798 175.900 0.005 0.000 1.029 179 Y CA -1.190 56.869 58.100 -0.068 0.000 1.080 179 Y CB 1.440 39.822 38.460 -0.130 0.000 1.284 179 Y HN 0.579 nan 8.280 nan 0.000 0.485 180 D N -1.088 119.421 120.400 0.182 0.000 2.506 180 D HA 0.016 4.656 4.640 -0.000 0.000 0.272 180 D C 0.322 176.711 176.300 0.148 0.000 1.214 180 D CA -0.525 53.562 54.000 0.145 0.000 1.067 180 D CB 0.280 41.156 40.800 0.127 0.000 1.117 180 D HN 0.575 nan 8.370 nan 0.000 0.578 181 N N -0.915 117.839 118.700 0.089 0.000 2.571 181 N HA -0.113 4.627 4.740 -0.000 0.000 0.189 181 N C 0.022 175.546 175.510 0.023 0.000 1.154 181 N CA 0.152 53.232 53.050 0.050 0.000 0.907 181 N CB 0.052 38.554 38.487 0.025 0.000 0.977 181 N HN 0.272 nan 8.380 nan 0.000 0.449 182 D N 0.251 120.679 120.400 0.047 0.000 2.348 182 D HA -0.086 4.553 4.640 -0.000 0.000 0.216 182 D C 1.811 178.043 176.300 -0.114 0.000 0.970 182 D CA 0.181 54.163 54.000 -0.031 0.000 0.889 182 D CB 0.082 40.848 40.800 -0.058 0.000 0.912 182 D HN 0.075 nan 8.370 nan 0.000 0.524 183 V N 0.184 120.024 119.914 -0.124 0.000 2.490 183 V HA -0.206 3.914 4.120 -0.000 0.000 0.250 183 V C 2.158 178.027 176.094 -0.375 0.000 1.061 183 V CA 1.181 63.227 62.300 -0.424 0.000 1.064 183 V CB -0.092 31.133 31.823 -0.996 0.000 0.670 183 V HN 0.009 nan 8.190 nan 0.000 0.461 184 V N -0.059 119.746 119.914 -0.181 0.000 2.261 184 V HA -0.238 3.882 4.120 -0.000 0.000 0.246 184 V C 2.659 178.717 176.094 -0.060 0.000 1.047 184 V CA 2.232 64.500 62.300 -0.053 0.000 1.015 184 V CB -0.747 31.086 31.823 0.016 0.000 0.642 184 V HN 0.516 nan 8.190 nan 0.000 0.446 185 Q N -0.718 119.036 119.800 -0.076 0.000 2.124 185 Q HA -0.155 4.184 4.340 -0.000 0.000 0.202 185 Q C 2.190 178.131 176.000 -0.098 0.000 0.977 185 Q CA 1.792 57.551 55.803 -0.073 0.000 0.850 185 Q CB -0.456 28.238 28.738 -0.073 0.000 0.901 185 Q HN 0.625 nan 8.270 nan 0.000 0.429 186 M N -0.306 119.202 119.600 -0.154 0.000 2.117 186 M HA -0.142 4.338 4.480 -0.000 0.000 0.262 186 M C 2.265 178.491 176.300 -0.124 0.000 1.065 186 M CA 1.621 56.818 55.300 -0.170 0.000 1.114 186 M CB -0.440 32.004 32.600 -0.261 0.000 1.361 186 M HN 0.150 nan 8.290 nan 0.000 0.408 187 A N 0.698 123.448 122.820 -0.117 0.000 1.902 187 A HA -0.155 4.165 4.320 -0.000 0.000 0.217 187 A C 2.082 179.658 177.584 -0.014 0.000 1.181 187 A CA 1.627 53.641 52.037 -0.039 0.000 0.623 187 A CB -0.511 18.521 19.000 0.052 0.000 0.818 187 A HN 0.443 nan 8.150 nan 0.000 0.443 188 K N -0.125 120.265 120.400 -0.017 0.000 2.365 188 K HA 0.005 4.325 4.320 -0.000 0.000 0.199 188 K C 0.904 177.493 176.600 -0.019 0.000 1.045 188 K CA 0.816 57.098 56.287 -0.008 0.000 0.962 188 K CB -0.054 32.442 32.500 -0.006 0.000 0.759 188 K HN 0.413 nan 8.250 nan 0.000 0.469 189 N N 0.523 119.203 118.700 -0.034 0.000 2.353 189 N HA 0.058 4.798 4.740 -0.000 0.000 0.185 189 N C 0.132 175.623 175.510 -0.031 0.000 1.098 189 N CA 0.172 53.201 53.050 -0.035 0.000 0.872 189 N CB 0.426 38.883 38.487 -0.048 0.000 0.970 189 N HN 0.103 nan 8.380 nan 0.000 0.467 190 L N 1.572 122.779 121.223 -0.027 0.000 2.439 190 L HA 0.114 4.454 4.340 -0.000 0.000 0.269 190 L C 0.463 177.327 176.870 -0.011 0.000 1.179 190 L CA 0.069 54.897 54.840 -0.020 0.000 0.828 190 L CB 0.436 42.487 42.059 -0.013 0.000 1.106 190 L HN -0.229 nan 8.230 nan 0.000 0.467 191 K N 2.145 122.540 120.400 -0.009 0.000 2.156 191 K HA 0.497 4.817 4.320 -0.000 0.000 0.250 191 K C -2.319 174.281 176.600 0.000 0.000 0.955 191 K CA -2.448 53.837 56.287 -0.004 0.000 0.855 191 K CB 0.710 33.207 32.500 -0.005 0.000 1.101 191 K HN 0.172 nan 8.250 nan 0.000 0.434 192 P HA -0.004 nan 4.420 nan 0.000 0.266 192 P C -0.003 177.301 177.300 0.006 0.000 1.195 192 P CA 0.105 63.209 63.100 0.006 0.000 0.768 192 P CB 0.487 32.190 31.700 0.005 0.000 0.838 193 S N 1.808 117.514 115.700 0.010 0.000 2.632 193 S HA 0.407 4.877 4.470 -0.000 0.000 0.267 193 S C 1.438 176.044 174.600 0.010 0.000 1.193 193 S CA -0.012 58.195 58.200 0.012 0.000 1.003 193 S CB 0.003 63.214 63.200 0.018 0.000 1.073 193 S HN 0.413 nan 8.310 nan 0.000 0.553 194 A N -0.090 122.737 122.820 0.011 0.000 2.225 194 A HA 0.048 4.368 4.320 -0.000 0.000 0.215 194 A C 1.880 179.470 177.584 0.010 0.000 1.164 194 A CA 0.791 52.834 52.037 0.010 0.000 0.710 194 A CB -0.663 18.343 19.000 0.010 0.000 0.780 194 A HN 0.782 nan 8.150 nan 0.000 0.473 195 R N -1.672 118.835 120.500 0.012 0.000 2.432 195 R HA 0.339 4.679 4.340 -0.000 0.000 0.260 195 R C 1.070 177.376 176.300 0.010 0.000 0.935 195 R CA 0.512 56.618 56.100 0.011 0.000 1.080 195 R CB 0.247 30.555 30.300 0.013 0.000 1.155 195 R HN 0.521 nan 8.270 nan 0.000 0.531 196 G N 1.010 109.816 108.800 0.010 0.000 2.143 196 G HA2 -0.299 3.660 3.960 -0.000 0.000 0.248 196 G HA3 -0.299 3.660 3.960 -0.000 0.000 0.248 196 G C -0.197 174.709 174.900 0.010 0.000 0.991 196 G CA 0.057 45.162 45.100 0.009 0.000 0.689 196 G HN 0.391 nan 8.290 nan 0.000 0.522 197 E N -1.023 119.186 120.200 0.014 0.000 2.263 197 E HA 0.631 4.981 4.350 -0.000 0.000 0.264 197 E C 0.066 176.675 176.600 0.016 0.000 0.923 197 E CA -1.040 55.370 56.400 0.016 0.000 0.802 197 E CB 1.398 31.111 29.700 0.022 0.000 1.228 197 E HN 0.151 nan 8.360 nan 0.000 0.417 198 L N 2.921 124.153 121.223 0.016 0.000 2.282 198 L HA 0.233 4.572 4.340 -0.000 0.000 0.287 198 L C -0.109 176.775 176.870 0.023 0.000 1.075 198 L CA -0.400 54.449 54.840 0.016 0.000 0.839 198 L CB 0.279 42.347 42.059 0.015 0.000 1.219 198 L HN 0.285 nan 8.230 nan 0.000 0.434 199 E N 2.741 122.956 120.200 0.024 0.000 2.283 199 E HA 0.091 4.441 4.350 -0.000 0.000 0.278 199 E C 0.715 177.333 176.600 0.031 0.000 1.027 199 E CA -0.194 56.227 56.400 0.035 0.000 0.843 199 E CB 2.758 32.481 29.700 0.039 0.000 1.062 199 E HN 0.519 nan 8.360 nan 0.000 0.401 200 I N 2.197 122.786 120.570 0.032 0.000 2.761 200 I HA -0.195 3.975 4.170 -0.000 0.000 0.261 200 I C 1.671 177.818 176.117 0.050 0.000 1.198 200 I CA 1.000 62.301 61.300 0.002 0.000 1.482 200 I CB 0.277 38.209 38.000 -0.115 0.000 1.100 200 I HN 0.399 nan 8.210 nan 0.000 0.445 201 T N 0.551 115.156 114.554 0.085 0.000 2.803 201 T HA -0.174 4.176 4.350 -0.000 0.000 0.269 201 T C 1.433 176.177 174.700 0.074 0.000 1.052 201 T CA 1.689 63.852 62.100 0.106 0.000 1.136 201 T CB -0.302 68.631 68.868 0.108 0.000 0.864 201 T HN 0.386 nan 8.240 nan 0.000 0.467 202 D N 0.764 121.192 120.400 0.046 0.000 2.117 202 D HA 0.026 4.666 4.640 -0.000 0.000 0.198 202 D C 2.033 178.341 176.300 0.014 0.000 0.982 202 D CA 0.618 54.632 54.000 0.023 0.000 0.828 202 D CB -0.322 40.482 40.800 0.007 0.000 0.967 202 D HN 0.357 nan 8.370 nan 0.000 0.464 203 I N 1.181 121.755 120.570 0.007 0.000 2.179 203 I HA -0.277 3.893 4.170 -0.000 0.000 0.242 203 I C 1.942 178.155 176.117 0.159 0.000 1.088 203 I CA 0.883 62.183 61.300 0.000 0.000 1.357 203 I CB -0.180 37.758 38.000 -0.103 0.000 1.051 203 I HN -0.025 nan 8.210 nan 0.000 0.409 204 N N 0.617 119.433 118.700 0.193 0.000 2.166 204 N HA -0.207 4.533 4.740 -0.000 0.000 0.186 204 N C 1.871 177.489 175.510 0.180 0.000 1.019 204 N CA 1.047 54.250 53.050 0.255 0.000 0.856 204 N CB -0.503 38.111 38.487 0.212 0.000 0.993 204 N HN 0.344 nan 8.380 nan 0.000 0.426 205 R N 0.921 121.483 120.500 0.103 0.000 2.105 205 R HA -0.016 4.324 4.340 -0.000 0.000 0.239 205 R C 2.128 178.454 176.300 0.043 0.000 1.135 205 R CA 0.919 57.054 56.100 0.058 0.000 0.967 205 R CB -0.177 30.142 30.300 0.032 0.000 0.861 205 R HN 0.192 nan 8.270 nan 0.000 0.442 206 I N -0.437 120.144 120.570 0.018 0.000 2.202 206 I HA -0.296 3.874 4.170 -0.000 0.000 0.242 206 I C 1.764 177.856 176.117 -0.041 0.000 1.091 206 I CA 1.358 62.623 61.300 -0.059 0.000 1.368 206 I CB -0.396 37.510 38.000 -0.157 0.000 1.058 206 I HN 0.217 nan 8.210 nan 0.000 0.410 207 Y N 0.155 120.453 120.300 -0.002 0.000 2.165 207 Y HA -0.305 4.245 4.550 -0.000 0.000 0.286 207 Y C 2.423 178.320 175.900 -0.005 0.000 1.155 207 Y CA 1.338 59.441 58.100 0.005 0.000 1.164 207 Y CB -0.362 38.120 38.460 0.037 0.000 0.978 207 Y HN 0.130 nan 8.280 nan 0.000 0.513 208 L N 0.534 121.849 121.223 0.153 0.000 2.046 208 L HA -0.199 4.141 4.340 -0.000 0.000 0.208 208 L C 1.908 178.801 176.870 0.038 0.000 1.077 208 L CA 1.865 56.746 54.840 0.068 0.000 0.747 208 L CB -0.557 41.523 42.059 0.036 0.000 0.896 208 L HN 0.196 nan 8.230 nan 0.000 0.432 209 E N -1.044 119.172 120.200 0.027 0.000 2.268 209 E HA -0.217 4.133 4.350 -0.000 0.000 0.195 209 E C 1.993 178.595 176.600 0.003 0.000 0.995 209 E CA 0.914 57.318 56.400 0.006 0.000 0.836 209 E CB -0.099 29.597 29.700 -0.007 0.000 0.763 209 E HN 0.672 nan 8.360 nan 0.000 0.491 210 Q N -0.434 119.372 119.800 0.010 0.000 2.435 210 Q HA 0.023 4.363 4.340 -0.000 0.000 0.207 210 Q C 1.017 177.031 176.000 0.025 0.000 0.956 210 Q CA 0.513 56.320 55.803 0.006 0.000 0.917 210 Q CB 0.488 29.222 28.738 -0.007 0.000 0.997 210 Q HN 0.378 nan 8.270 nan 0.000 0.497 211 G N 1.513 110.333 108.800 0.034 0.000 2.160 211 G HA2 -0.304 3.656 3.960 -0.000 0.000 0.244 211 G HA3 -0.304 3.656 3.960 -0.000 0.000 0.244 211 G C 0.473 175.397 174.900 0.040 0.000 1.022 211 G CA 0.259 45.376 45.100 0.028 0.000 0.741 211 G HN 0.323 nan 8.290 nan 0.000 0.508 212 R N -1.330 119.218 120.500 0.081 0.000 2.508 212 R HA 0.312 4.651 4.340 -0.000 0.000 0.300 212 R C 0.337 176.678 176.300 0.069 0.000 0.970 212 R CA -0.422 55.739 56.100 0.101 0.000 1.102 212 R CB 0.665 31.084 30.300 0.199 0.000 1.246 212 R HN 0.328 nan 8.270 nan 0.000 0.539 213 L N 1.411 122.663 121.223 0.048 0.000 2.257 213 L HA 0.301 4.641 4.340 -0.000 0.000 0.290 213 L C -0.476 176.349 176.870 -0.076 0.000 1.044 213 L CA 0.089 54.911 54.840 -0.030 0.000 0.810 213 L CB 1.743 43.816 42.059 0.022 0.000 1.193 213 L HN -0.148 nan 8.230 nan 0.000 0.425 214 S N 3.976 119.592 115.700 -0.140 0.000 2.439 214 S HA 0.382 4.852 4.470 -0.000 0.000 0.282 214 S C -0.254 174.231 174.600 -0.192 0.000 1.170 214 S CA -0.509 57.601 58.200 -0.150 0.000 1.054 214 S CB 0.840 63.927 63.200 -0.190 0.000 0.956 214 S HN 0.420 nan 8.310 nan 0.000 0.490 215 V N 4.332 124.170 119.914 -0.126 0.000 2.270 215 V HA 0.396 4.516 4.120 -0.000 0.000 0.263 215 V C 0.481 176.519 176.094 -0.094 0.000 1.066 215 V CA -0.705 61.525 62.300 -0.118 0.000 0.857 215 V CB 0.272 32.071 31.823 -0.040 0.000 1.099 215 V HN 0.932 nan 8.190 nan 0.000 0.476 216 A N 7.006 129.698 122.820 -0.214 0.000 2.362 216 A HA 0.652 4.972 4.320 -0.000 0.000 0.276 216 A C 0.221 177.838 177.584 0.055 0.000 1.153 216 A CA -0.422 51.554 52.037 -0.102 0.000 0.813 216 A CB 0.131 19.024 19.000 -0.177 0.000 1.081 216 A HN 0.620 nan 8.150 nan 0.000 0.507 217 M N 3.118 122.764 119.600 0.076 0.000 2.188 217 M HA 0.181 4.661 4.480 -0.000 0.000 0.354 217 M C -0.023 176.402 176.300 0.208 0.000 1.342 217 M CA 0.123 55.493 55.300 0.117 0.000 1.117 217 M CB 0.301 32.915 32.600 0.023 0.000 1.670 217 M HN 0.784 nan 8.290 nan 0.000 0.466 218 M N 3.420 123.198 119.600 0.296 0.000 2.080 218 M HA 0.435 4.915 4.480 -0.000 0.000 0.350 218 M C 0.517 177.102 176.300 0.476 0.000 1.143 218 M CA -0.331 55.161 55.300 0.320 0.000 1.064 218 M CB 0.421 33.179 32.600 0.263 0.000 1.429 218 M HN 0.808 nan 8.290 nan 0.000 0.418 219 G N 3.657 112.739 108.800 0.470 0.000 2.732 219 G HA2 0.020 3.980 3.960 -0.000 0.000 0.244 219 G HA3 0.020 3.980 3.960 -0.000 0.000 0.244 219 G C 0.704 175.788 174.900 0.308 0.000 1.226 219 G CA -0.581 44.715 45.100 0.327 0.000 0.860 219 G HN 0.948 nan 8.290 nan 0.000 0.583 220 R N -0.197 120.375 120.500 0.119 0.000 2.316 220 R HA 0.017 4.357 4.340 -0.000 0.000 0.202 220 R C 1.875 178.240 176.300 0.108 0.000 1.029 220 R CA 1.008 57.133 56.100 0.042 0.000 1.018 220 R CB -0.336 29.931 30.300 -0.054 0.000 0.888 220 R HN 0.478 nan 8.270 nan 0.000 0.471 221 G N 0.298 109.146 108.800 0.079 0.000 2.650 221 G HA2 -0.103 3.857 3.960 -0.000 0.000 0.214 221 G HA3 -0.103 3.857 3.960 -0.000 0.000 0.214 221 G C -0.152 174.726 174.900 -0.036 0.000 1.136 221 G CA -0.029 45.064 45.100 -0.011 0.000 0.789 221 G HN 0.233 nan 8.290 nan 0.000 0.536 222 Y N 0.018 120.474 120.300 0.259 0.000 2.335 222 Y HA 0.553 5.103 4.550 -0.000 0.000 0.323 222 Y C 0.468 176.618 175.900 0.418 0.000 1.224 222 Y CA -0.781 57.499 58.100 0.301 0.000 1.241 222 Y CB 1.644 40.283 38.460 0.300 0.000 1.235 222 Y HN 0.069 nan 8.280 nan 0.000 0.492 223 A N 2.643 125.779 122.820 0.527 0.000 2.271 223 A HA 0.441 4.760 4.320 -0.000 0.000 0.317 223 A C -1.905 175.742 177.584 0.106 0.000 1.245 223 A CA -0.463 51.762 52.037 0.314 0.000 0.857 223 A CB 0.002 19.161 19.000 0.264 0.000 1.175 223 A HN 0.769 nan 8.150 nan 0.000 0.512 224 W N 5.355 126.374 121.300 -0.469 0.000 2.393 224 W HA 0.621 5.281 4.660 -0.000 0.000 0.315 224 W C -1.897 174.261 176.519 -0.602 0.000 1.009 224 W CA -1.106 55.749 57.345 -0.816 0.000 1.313 224 W CB 0.671 29.351 29.460 -1.301 0.000 1.269 224 W HN 0.521 nan 8.180 nan 0.000 0.420 225 L N 7.039 127.789 121.223 -0.789 0.000 2.325 225 L HA 0.536 4.876 4.340 -0.000 0.000 0.278 225 L C 0.200 176.581 176.870 -0.814 0.000 1.023 225 L CA -0.810 53.568 54.840 -0.769 0.000 0.811 225 L CB 1.544 43.297 42.059 -0.511 0.000 1.249 225 L HN 0.374 nan 8.230 nan 0.000 0.431 226 D N 0.195 120.174 120.400 -0.701 0.000 2.414 226 D HA 0.220 4.860 4.640 -0.000 0.000 0.241 226 D C -0.440 175.709 176.300 -0.252 0.000 1.008 226 D CA -0.539 53.219 54.000 -0.403 0.000 1.001 226 D CB 2.225 42.865 40.800 -0.267 0.000 1.277 226 D HN 0.257 nan 8.370 nan 0.000 0.538 227 T N -0.133 114.327 114.554 -0.156 0.000 3.242 227 T HA 0.278 4.628 4.350 -0.000 0.000 0.253 227 T C 1.342 175.985 174.700 -0.095 0.000 0.946 227 T CA -0.294 61.737 62.100 -0.115 0.000 0.944 227 T CB -0.377 68.447 68.868 -0.073 0.000 1.122 227 T HN 0.554 nan 8.240 nan 0.000 0.546 228 G N 1.507 110.243 108.800 -0.107 0.000 2.484 228 G HA2 0.032 3.992 3.960 -0.000 0.000 0.218 228 G HA3 0.032 3.992 3.960 -0.000 0.000 0.218 228 G C 0.834 175.659 174.900 -0.124 0.000 1.130 228 G CA 0.732 45.774 45.100 -0.098 0.000 0.784 228 G HN 0.597 nan 8.290 nan 0.000 0.543 229 T N -4.806 109.669 114.554 -0.131 0.000 2.864 229 T HA 0.425 4.775 4.350 -0.000 0.000 0.289 229 T C 0.664 175.266 174.700 -0.163 0.000 1.082 229 T CA -0.575 61.421 62.100 -0.173 0.000 1.009 229 T CB 1.638 70.447 68.868 -0.098 0.000 1.234 229 T HN 0.151 nan 8.240 nan 0.000 0.526 230 H N -0.432 118.626 119.070 -0.020 0.000 2.353 230 H HA -0.077 4.479 4.556 -0.000 0.000 0.300 230 H C 2.349 177.661 175.328 -0.027 0.000 1.090 230 H CA 1.878 57.914 56.048 -0.021 0.000 1.327 230 H CB 0.094 29.847 29.762 -0.016 0.000 1.383 230 H HN 0.590 nan 8.280 nan 0.000 0.508 231 Q N 0.961 120.813 119.800 0.085 0.000 2.124 231 Q HA -0.151 4.189 4.340 -0.000 0.000 0.202 231 Q C 2.397 178.392 176.000 -0.008 0.000 0.977 231 Q CA 1.841 57.664 55.803 0.033 0.000 0.850 231 Q CB -0.191 28.558 28.738 0.019 0.000 0.901 231 Q HN 0.484 nan 8.270 nan 0.000 0.429 232 S N -0.710 114.968 115.700 -0.037 0.000 2.402 232 S HA -0.105 4.365 4.470 -0.000 0.000 0.229 232 S C 1.934 176.488 174.600 -0.078 0.000 1.021 232 S CA 1.034 59.188 58.200 -0.077 0.000 0.974 232 S CB -0.510 62.626 63.200 -0.107 0.000 0.800 232 S HN 0.456 nan 8.310 nan 0.000 0.484 233 L N 0.402 121.596 121.223 -0.048 0.000 2.056 233 L HA 0.049 4.389 4.340 -0.000 0.000 0.207 233 L C 2.589 179.445 176.870 -0.024 0.000 1.078 233 L CA 1.221 56.037 54.840 -0.040 0.000 0.749 233 L CB -0.472 41.586 42.059 -0.002 0.000 0.901 233 L HN 0.315 nan 8.230 nan 0.000 0.433 234 I N -0.325 120.243 120.570 -0.003 0.000 2.252 234 I HA -0.254 3.916 4.170 -0.000 0.000 0.245 234 I C 2.395 178.506 176.117 -0.010 0.000 1.102 234 I CA 1.172 62.473 61.300 0.003 0.000 1.385 234 I CB -0.184 37.822 38.000 0.010 0.000 1.064 234 I HN 0.248 nan 8.210 nan 0.000 0.414 235 E N 0.969 121.155 120.200 -0.024 0.000 2.085 235 E HA -0.256 4.094 4.350 -0.000 0.000 0.194 235 E C 2.338 178.920 176.600 -0.031 0.000 0.994 235 E CA 1.421 57.805 56.400 -0.027 0.000 0.801 235 E CB -0.265 29.404 29.700 -0.052 0.000 0.743 235 E HN 0.537 nan 8.360 nan 0.000 0.453 236 A N 1.066 123.838 122.820 -0.079 0.000 1.877 236 A HA -0.193 4.127 4.320 -0.000 0.000 0.216 236 A C 2.370 179.934 177.584 -0.034 0.000 1.186 236 A CA 1.743 53.718 52.037 -0.104 0.000 0.620 236 A CB -0.526 18.366 19.000 -0.180 0.000 0.822 236 A HN 0.136 nan 8.150 nan 0.000 0.443 237 S N 0.689 116.374 115.700 -0.025 0.000 2.370 237 S HA -0.168 4.302 4.470 -0.000 0.000 0.226 237 S C 1.891 176.467 174.600 -0.039 0.000 1.033 237 S CA 1.366 59.578 58.200 0.020 0.000 1.011 237 S CB -0.490 62.749 63.200 0.065 0.000 0.852 237 S HN 0.652 nan 8.310 nan 0.000 0.457 238 N N 0.771 119.452 118.700 -0.032 0.000 2.166 238 N HA -0.036 4.704 4.740 -0.000 0.000 0.186 238 N C 1.427 176.889 175.510 -0.079 0.000 1.019 238 N CA 0.885 53.889 53.050 -0.076 0.000 0.856 238 N CB -0.470 38.003 38.487 -0.024 0.000 0.993 238 N HN 0.405 nan 8.380 nan 0.000 0.426 239 F N 1.747 121.603 119.950 -0.156 0.000 2.113 239 F HA -0.069 4.458 4.527 0.000 0.000 0.297 239 F C 2.067 177.746 175.800 -0.202 0.000 1.103 239 F CA 0.972 58.877 58.000 -0.158 0.000 1.248 239 F CB -0.033 38.887 39.000 -0.132 0.000 0.999 239 F HN -0.110 nan 8.300 nan 0.000 0.475 240 I N 0.559 121.136 120.570 0.012 0.000 2.315 240 I HA -0.213 3.957 4.170 -0.000 0.000 0.248 240 I C 2.696 178.655 176.117 -0.263 0.000 1.117 240 I CA 1.365 62.625 61.300 -0.067 0.000 1.404 240 I CB -2.123 35.956 38.000 0.133 0.000 1.071 240 I HN 0.226 nan 8.210 nan 0.000 0.419 241 A N 0.368 122.866 122.820 -0.537 0.000 1.933 241 A HA -0.177 4.143 4.320 -0.000 0.000 0.218 241 A C 2.433 179.727 177.584 -0.483 0.000 1.175 241 A CA 2.218 53.653 52.037 -1.003 0.000 0.628 241 A CB -0.975 17.229 19.000 -1.326 0.000 0.814 241 A HN 0.379 nan 8.150 nan 0.000 0.444 242 T N 0.142 114.472 114.554 -0.373 0.000 2.746 242 T HA -0.070 4.280 4.350 -0.000 0.000 0.267 242 T C 1.771 176.305 174.700 -0.277 0.000 1.039 242 T CA 1.546 63.471 62.100 -0.290 0.000 1.142 242 T CB -0.353 68.340 68.868 -0.291 0.000 0.866 242 T HN 0.429 nan 8.240 nan 0.000 0.444 243 I N 0.754 121.112 120.570 -0.354 0.000 2.233 243 I HA -0.111 4.058 4.170 -0.000 0.000 0.243 243 I C 2.594 178.615 176.117 -0.159 0.000 1.093 243 I CA 1.274 62.396 61.300 -0.298 0.000 1.380 243 I CB -0.282 37.454 38.000 -0.441 0.000 1.067 243 I HN 0.288 nan 8.210 nan 0.000 0.413 244 E N 0.439 120.558 120.200 -0.134 0.000 2.072 244 E HA -0.204 4.146 4.350 -0.000 0.000 0.191 244 E C 1.980 178.563 176.600 -0.028 0.000 0.985 244 E CA 0.903 57.276 56.400 -0.044 0.000 0.801 244 E CB -0.052 29.675 29.700 0.046 0.000 0.750 244 E HN 0.383 nan 8.360 nan 0.000 0.452 245 E N 0.500 120.667 120.200 -0.054 0.000 2.274 245 E HA -0.093 4.257 4.350 -0.000 0.000 0.194 245 E C 1.924 178.506 176.600 -0.029 0.000 0.996 245 E CA 0.364 56.750 56.400 -0.023 0.000 0.840 245 E CB -0.020 29.656 29.700 -0.040 0.000 0.772 245 E HN 0.081 nan 8.360 nan 0.000 0.491 246 R N 0.851 121.318 120.500 -0.055 0.000 2.062 246 R HA -0.002 4.338 4.340 -0.000 0.000 0.226 246 R C 1.937 178.228 176.300 -0.015 0.000 1.125 246 R CA 1.144 57.219 56.100 -0.042 0.000 0.966 246 R CB 0.021 30.282 30.300 -0.064 0.000 0.861 246 R HN 0.256 nan 8.270 nan 0.000 0.433 247 Q N -1.326 118.468 119.800 -0.010 0.000 2.269 247 Q HA 0.077 4.417 4.340 -0.000 0.000 0.201 247 Q C 0.870 176.895 176.000 0.042 0.000 0.946 247 Q CA 0.713 56.527 55.803 0.019 0.000 0.877 247 Q CB 0.365 29.121 28.738 0.030 0.000 0.963 247 Q HN 0.609 nan 8.270 nan 0.000 0.472 248 G N 1.006 109.832 108.800 0.042 0.000 2.155 248 G HA2 -0.275 3.685 3.960 -0.000 0.000 0.257 248 G HA3 -0.275 3.685 3.960 -0.000 0.000 0.257 248 G C -0.121 174.864 174.900 0.141 0.000 0.983 248 G CA 0.305 45.453 45.100 0.080 0.000 0.676 248 G HN 0.213 nan 8.290 nan 0.000 0.528 249 L N -0.651 120.629 121.223 0.094 0.000 2.354 249 L HA 0.591 4.931 4.340 -0.000 0.000 0.269 249 L C 0.411 177.260 176.870 -0.036 0.000 1.005 249 L CA -1.134 53.792 54.840 0.143 0.000 0.819 249 L CB 1.865 44.014 42.059 0.151 0.000 1.311 249 L HN -0.072 nan 8.230 nan 0.000 0.423 250 K N 1.133 121.435 120.400 -0.163 0.000 2.118 250 K HA 0.541 4.861 4.320 -0.000 0.000 0.267 250 K C -1.038 175.554 176.600 -0.013 0.000 0.991 250 K CA -0.737 55.416 56.287 -0.224 0.000 0.916 250 K CB 2.338 34.497 32.500 -0.568 0.000 1.041 250 K HN 0.218 nan 8.250 nan 0.000 0.455 251 V N 2.034 121.976 119.914 0.046 0.000 2.407 251 V HA 0.031 4.151 4.120 -0.000 0.000 0.278 251 V C 0.169 176.295 176.094 0.054 0.000 1.037 251 V CA -0.265 62.117 62.300 0.136 0.000 0.900 251 V CB 1.031 32.990 31.823 0.227 0.000 0.983 251 V HN 0.979 nan 8.190 nan 0.000 0.459 252 S N 2.083 117.803 115.700 0.035 0.000 3.706 252 S HA -0.189 4.281 4.470 -0.000 0.000 0.363 252 S C 0.260 174.768 174.600 -0.153 0.000 0.999 252 S CA 0.592 58.736 58.200 -0.093 0.000 1.143 252 S CB -1.139 61.918 63.200 -0.238 0.000 0.902 252 S HN 1.036 nan 8.310 nan 0.000 0.476 253 C N 2.205 121.453 119.300 -0.087 0.000 2.322 253 C HA 0.430 4.890 4.460 -0.000 0.000 0.343 253 C C -0.408 174.458 174.990 -0.206 0.000 1.190 253 C CA -1.987 56.981 59.018 -0.082 0.000 1.704 253 C CB -0.186 27.496 27.740 -0.097 0.000 2.293 253 C HN 0.391 nan 8.230 nan 0.000 0.523 254 P HA -0.110 nan 4.420 nan 0.000 0.216 254 P C 1.137 178.006 177.300 -0.718 0.000 1.150 254 P CA 1.533 64.225 63.100 -0.679 0.000 0.837 254 P CB 0.228 31.084 31.700 -1.406 0.000 0.786 255 E N -0.351 119.419 120.200 -0.716 0.000 2.077 255 E HA -0.207 4.143 4.350 -0.000 0.000 0.193 255 E C 2.053 178.535 176.600 -0.197 0.000 0.989 255 E CA 1.147 57.274 56.400 -0.454 0.000 0.800 255 E CB -0.630 28.957 29.700 -0.189 0.000 0.746 255 E HN 0.448 nan 8.360 nan 0.000 0.452 256 E N 0.784 120.903 120.200 -0.134 0.000 2.047 256 E HA -0.187 4.163 4.350 -0.000 0.000 0.191 256 E C 2.006 178.579 176.600 -0.046 0.000 0.987 256 E CA 1.033 57.416 56.400 -0.029 0.000 0.799 256 E CB -0.131 29.605 29.700 0.060 0.000 0.752 256 E HN 0.245 nan 8.360 nan 0.000 0.449 257 I N 1.402 121.897 120.570 -0.125 0.000 2.163 257 I HA -0.285 3.885 4.170 -0.000 0.000 0.243 257 I C 2.693 178.611 176.117 -0.331 0.000 1.085 257 I CA 1.135 62.324 61.300 -0.186 0.000 1.347 257 I CB -0.447 37.457 38.000 -0.160 0.000 1.044 257 I HN 0.240 nan 8.210 nan 0.000 0.408 258 A N 0.809 123.462 122.820 -0.279 0.000 1.883 258 A HA -0.289 4.031 4.320 -0.000 0.000 0.217 258 A C 2.260 179.730 177.584 -0.189 0.000 1.186 258 A CA 1.829 53.698 52.037 -0.281 0.000 0.624 258 A CB -1.093 17.949 19.000 0.069 0.000 0.822 258 A HN 0.449 nan 8.150 nan 0.000 0.444 259 F N 0.657 120.491 119.950 -0.195 0.000 2.069 259 F HA -0.162 4.365 4.527 -0.000 0.000 0.298 259 F C 2.410 178.107 175.800 -0.171 0.000 1.113 259 F CA 1.991 59.908 58.000 -0.139 0.000 1.214 259 F CB -0.372 38.556 39.000 -0.119 0.000 0.978 259 F HN 0.123 nan 8.300 nan 0.000 0.474 260 R N 0.131 120.502 120.500 -0.215 0.000 2.120 260 R HA -0.103 4.237 4.340 -0.000 0.000 0.234 260 R C 1.832 177.924 176.300 -0.346 0.000 1.123 260 R CA 1.410 57.313 56.100 -0.328 0.000 0.975 260 R CB -0.282 29.912 30.300 -0.177 0.000 0.866 260 R HN 0.290 nan 8.270 nan 0.000 0.446 261 K N -0.496 119.645 120.400 -0.432 0.000 2.444 261 K HA 0.089 4.409 4.320 -0.000 0.000 0.193 261 K C 0.668 177.094 176.600 -0.290 0.000 1.024 261 K CA 0.512 56.528 56.287 -0.451 0.000 1.077 261 K CB 0.859 32.868 32.500 -0.819 0.000 0.833 261 K HN 0.351 nan 8.250 nan 0.000 0.517 262 G N 1.283 109.934 108.800 -0.249 0.000 2.143 262 G HA2 -0.250 3.710 3.960 -0.000 0.000 0.248 262 G HA3 -0.250 3.710 3.960 -0.000 0.000 0.248 262 G C 0.548 175.563 174.900 0.190 0.000 0.991 262 G CA 0.006 45.073 45.100 -0.056 0.000 0.689 262 G HN 0.223 nan 8.290 nan 0.000 0.522 263 F N 0.353 120.318 119.950 0.024 0.000 2.186 263 F HA 0.250 4.777 4.527 -0.000 0.000 0.299 263 F C 1.932 177.787 175.800 0.091 0.000 1.090 263 F CA 0.719 58.755 58.000 0.061 0.000 1.307 263 F CB -0.473 38.576 39.000 0.082 0.000 1.019 263 F HN 0.553 nan 8.300 nan 0.000 0.489 264 I N -2.207 118.542 120.570 0.298 0.000 2.934 264 I HA 0.513 4.683 4.170 -0.000 0.000 0.306 264 I C -0.879 175.400 176.117 0.270 0.000 1.110 264 I CA -1.301 60.152 61.300 0.256 0.000 1.019 264 I CB 2.294 40.453 38.000 0.266 0.000 1.227 264 I HN -0.163 nan 8.210 nan 0.000 0.434 265 D N 2.864 123.402 120.400 0.231 0.000 2.549 265 D HA 0.313 4.953 4.640 -0.000 0.000 0.270 265 D C 0.895 177.358 176.300 0.272 0.000 1.181 265 D CA -0.779 53.378 54.000 0.262 0.000 1.070 265 D CB 1.064 41.956 40.800 0.154 0.000 1.154 265 D HN 0.277 nan 8.370 nan 0.000 0.602 266 V N -0.248 119.828 119.914 0.270 0.000 2.332 266 V HA -0.244 3.876 4.120 -0.000 0.000 0.248 266 V C 2.466 178.543 176.094 -0.028 0.000 1.055 266 V CA 2.451 64.788 62.300 0.062 0.000 1.038 266 V CB -0.878 30.985 31.823 0.068 0.000 0.651 266 V HN 0.725 nan 8.190 nan 0.000 0.450 267 E N -0.236 119.984 120.200 0.034 0.000 2.070 267 E HA -0.354 3.996 4.350 -0.000 0.000 0.197 267 E C 2.238 178.861 176.600 0.038 0.000 1.004 267 E CA 1.912 58.331 56.400 0.032 0.000 0.805 267 E CB -0.113 29.615 29.700 0.048 0.000 0.744 267 E HN 0.573 nan 8.360 nan 0.000 0.451 268 Q N 0.284 120.122 119.800 0.062 0.000 2.124 268 Q HA -0.106 4.234 4.340 -0.000 0.000 0.202 268 Q C 2.058 178.098 176.000 0.066 0.000 0.977 268 Q CA 1.537 57.391 55.803 0.084 0.000 0.850 268 Q CB -0.206 28.608 28.738 0.126 0.000 0.901 268 Q HN 0.243 nan 8.270 nan 0.000 0.429 269 V N 0.639 120.545 119.914 -0.013 0.000 2.295 269 V HA -0.270 3.850 4.120 -0.000 0.000 0.246 269 V C 2.354 178.426 176.094 -0.037 0.000 1.049 269 V CA 2.218 64.461 62.300 -0.095 0.000 1.024 269 V CB -0.512 31.061 31.823 -0.416 0.000 0.648 269 V HN 0.366 nan 8.190 nan 0.000 0.447 270 R N -0.086 120.388 120.500 -0.042 0.000 2.091 270 R HA -0.181 4.159 4.340 -0.000 0.000 0.238 270 R C 2.433 178.797 176.300 0.107 0.000 1.136 270 R CA 1.529 57.666 56.100 0.061 0.000 0.959 270 R CB -0.339 30.001 30.300 0.066 0.000 0.856 270 R HN 0.503 nan 8.270 nan 0.000 0.437 271 K N 0.659 121.109 120.400 0.083 0.000 2.032 271 K HA -0.122 4.198 4.320 -0.000 0.000 0.209 271 K C 2.115 178.779 176.600 0.107 0.000 1.048 271 K CA 1.288 57.627 56.287 0.088 0.000 0.927 271 K CB -0.197 32.350 32.500 0.079 0.000 0.712 271 K HN 0.139 nan 8.250 nan 0.000 0.441 272 L N 0.294 121.596 121.223 0.131 0.000 2.191 272 L HA -0.172 4.168 4.340 -0.000 0.000 0.212 272 L C 2.417 179.394 176.870 0.178 0.000 1.103 272 L CA 0.923 55.873 54.840 0.183 0.000 0.769 272 L CB -0.504 41.704 42.059 0.248 0.000 0.908 272 L HN 0.231 nan 8.230 nan 0.000 0.438 273 A N -0.557 122.356 122.820 0.154 0.000 2.067 273 A HA -0.039 4.281 4.320 -0.000 0.000 0.217 273 A C 2.298 179.962 177.584 0.133 0.000 1.156 273 A CA 0.787 52.925 52.037 0.168 0.000 0.683 273 A CB -0.426 18.690 19.000 0.192 0.000 0.808 273 A HN 0.177 nan 8.150 nan 0.000 0.455 274 V N 1.153 121.130 119.914 0.105 0.000 2.255 274 V HA -0.167 3.953 4.120 -0.000 0.000 0.247 274 V C -0.244 175.885 176.094 0.058 0.000 1.051 274 V CA 2.475 64.814 62.300 0.065 0.000 1.018 274 V CB -1.552 30.304 31.823 0.055 0.000 0.641 274 V HN 0.439 nan 8.190 nan 0.000 0.445 275 P HA -0.048 nan 4.420 nan 0.000 0.230 275 P C 1.256 178.593 177.300 0.061 0.000 1.158 275 P CA 1.272 64.405 63.100 0.055 0.000 0.769 275 P CB -0.028 31.708 31.700 0.060 0.000 0.807 276 L N -2.157 119.121 121.223 0.093 0.000 2.766 276 L HA 0.214 4.553 4.340 -0.000 0.000 0.242 276 L C 1.899 178.833 176.870 0.106 0.000 1.136 276 L CA -0.206 54.700 54.840 0.110 0.000 0.933 276 L CB -0.239 41.939 42.059 0.198 0.000 1.241 276 L HN -0.190 nan 8.230 nan 0.000 0.522 277 I N 0.543 121.158 120.570 0.075 0.000 2.700 277 I HA -0.224 3.946 4.170 -0.000 0.000 0.261 277 I C 2.032 178.167 176.117 0.029 0.000 1.219 277 I CA 1.545 62.873 61.300 0.047 0.000 1.463 277 I CB -0.143 37.854 38.000 -0.005 0.000 1.092 277 I HN 0.115 nan 8.210 nan 0.000 0.452 278 K N 0.869 121.286 120.400 0.028 0.000 2.487 278 K HA 0.014 4.334 4.320 -0.000 0.000 0.192 278 K C 0.202 176.819 176.600 0.028 0.000 1.027 278 K CA 0.085 56.383 56.287 0.017 0.000 1.054 278 K CB -0.400 32.106 32.500 0.009 0.000 0.824 278 K HN 0.492 nan 8.250 nan 0.000 0.510 279 N N -0.759 117.971 118.700 0.051 0.000 2.761 279 N HA -0.054 4.686 4.740 -0.000 0.000 0.283 279 N C 0.304 175.869 175.510 0.091 0.000 1.377 279 N CA -0.627 52.458 53.050 0.058 0.000 0.791 279 N CB 0.247 38.760 38.487 0.043 0.000 1.540 279 N HN -0.173 nan 8.380 nan 0.000 0.539 280 N N -0.634 118.116 118.700 0.084 0.000 2.192 280 N HA -0.281 4.459 4.740 -0.000 0.000 0.188 280 N C 1.323 176.922 175.510 0.147 0.000 1.013 280 N CA 1.498 54.606 53.050 0.096 0.000 0.863 280 N CB -0.342 38.181 38.487 0.058 0.000 0.990 280 N HN 0.570 nan 8.380 nan 0.000 0.430 281 Y N -0.192 120.130 120.300 0.036 0.000 2.184 281 Y HA 0.081 4.631 4.550 0.000 0.000 0.290 281 Y C 2.475 178.455 175.900 0.134 0.000 1.129 281 Y CA 1.652 59.787 58.100 0.059 0.000 1.144 281 Y CB -0.652 37.819 38.460 0.018 0.000 0.995 281 Y HN 0.160 nan 8.280 nan 0.000 0.513 282 G N -0.316 108.688 108.800 0.340 0.000 2.418 282 G HA2 -0.234 3.726 3.960 -0.000 0.000 0.217 282 G HA3 -0.234 3.726 3.960 -0.000 0.000 0.217 282 G C 1.407 176.420 174.900 0.189 0.000 1.158 282 G CA 0.785 46.034 45.100 0.248 0.000 0.771 282 G HN 0.326 nan 8.290 nan 0.000 0.545 283 Q N -0.420 119.477 119.800 0.162 0.000 2.084 283 Q HA -0.147 4.193 4.340 -0.000 0.000 0.202 283 Q C 2.179 178.275 176.000 0.159 0.000 0.978 283 Q CA 1.292 57.183 55.803 0.147 0.000 0.844 283 Q CB -0.580 28.224 28.738 0.109 0.000 0.898 283 Q HN 0.698 nan 8.270 nan 0.000 0.426 284 Y N 1.293 121.593 120.300 -0.001 0.000 2.181 284 Y HA -0.202 4.348 4.550 0.000 0.000 0.288 284 Y C 2.083 177.933 175.900 -0.084 0.000 1.146 284 Y CA 1.315 59.378 58.100 -0.062 0.000 1.164 284 Y CB -0.261 38.110 38.460 -0.147 0.000 0.982 284 Y HN 0.000 nan 8.280 nan 0.000 0.515 285 L N -1.334 119.893 121.223 0.007 0.000 2.046 285 L HA -0.250 4.090 4.340 -0.000 0.000 0.208 285 L C 2.270 179.041 176.870 -0.166 0.000 1.077 285 L CA 1.734 56.505 54.840 -0.116 0.000 0.747 285 L CB -0.973 41.092 42.059 0.010 0.000 0.896 285 L HN 0.278 nan 8.230 nan 0.000 0.432 286 Y N 1.357 121.588 120.300 -0.115 0.000 2.097 286 Y HA -0.283 4.266 4.550 -0.000 0.000 0.282 286 Y C 2.615 178.428 175.900 -0.145 0.000 1.152 286 Y CA 1.685 59.717 58.100 -0.113 0.000 1.136 286 Y CB -0.159 38.270 38.460 -0.050 0.000 0.975 286 Y HN -0.000 nan 8.280 nan 0.000 0.498 287 K N -0.204 120.153 120.400 -0.073 0.000 2.211 287 K HA -0.235 4.085 4.320 -0.000 0.000 0.204 287 K C 2.066 178.521 176.600 -0.242 0.000 1.047 287 K CA 1.756 57.968 56.287 -0.123 0.000 0.935 287 K CB -0.326 32.141 32.500 -0.055 0.000 0.728 287 K HN 0.510 nan 8.250 nan 0.000 0.452 288 M N 0.564 119.953 119.600 -0.352 0.000 2.595 288 M HA -0.041 4.439 4.480 -0.000 0.000 0.248 288 M C 1.406 177.536 176.300 -0.283 0.000 1.119 288 M CA 1.415 56.518 55.300 -0.329 0.000 1.079 288 M CB 0.016 32.358 32.600 -0.429 0.000 1.472 288 M HN 0.016 nan 8.290 nan 0.000 0.501 289 T N -2.934 111.371 114.554 -0.414 0.000 3.081 289 T HA 0.184 4.534 4.350 -0.000 0.000 0.250 289 T C 1.183 175.734 174.700 -0.247 0.000 1.100 289 T CA 0.065 61.932 62.100 -0.388 0.000 1.038 289 T CB -0.021 68.511 68.868 -0.559 0.000 0.962 289 T HN 0.470 nan 8.240 nan 0.000 0.516 290 K N 1.080 121.346 120.400 -0.223 0.000 2.506 290 K HA 0.216 4.536 4.320 -0.000 0.000 0.204 290 K C -0.613 175.943 176.600 -0.073 0.000 1.045 290 K CA -0.178 56.034 56.287 -0.125 0.000 1.074 290 K CB 0.417 32.852 32.500 -0.109 0.000 0.842 290 K HN 0.400 nan 8.250 nan 0.000 0.514 291 D N 0.000 120.357 120.400 -0.072 0.000 6.856 291 D HA 0.000 4.640 4.640 -0.000 0.000 0.175 291 D CA 0.000 53.969 54.000 -0.051 0.000 0.868 291 D CB 0.000 40.780 40.800 -0.034 0.000 0.688 291 D HN 0.000 nan 8.370 nan 0.000 0.683