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 1xal_1_A DATA FIRST_RESID 1 DATA SEQUENCE MKLQTTYPSN NYPIYVEHGA IKYIGTYLNQ FDQSFLLIDE YVNQYFANKF DATA SEQUENCE DDIXXXXNVH KVIIPAGEKT KTFEQYQETL EYILSHHVTR NTAIIAVGGG DATA SEQUENCE ATGDFAGFVA ATLLRGVHFI QVPTTILAHD SSVGGKVGIN SKQGKNLIGA DATA SEQUENCE FYRPTAVIYD LDFLKTLPFK QILSGYAEVY KHALLNGESA TQDIEQHFKD DATA SEQUENCE REILQSLNGM DKYIAKGIET KLDIVVADEK EQGVRKFLNL GHTFGHAVEY DATA SEQUENCE YHKIPHGHAV MVGIIYQFIV ANALFDSKHD ISHYIQYLIQ LGYPLDMXXX DATA SEQUENCE XXXXXXXXXM LSDKKNDKQG VQMVLMRQFG DIVVQHVDQL TLQHACEQLK DATA SEQUENCE TY 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 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.350 176.300 0.084 0.000 1.140 1 M CA 0.000 55.347 55.300 0.079 0.000 0.988 1 M CB 0.000 32.640 32.600 0.066 0.000 1.302 2 K N 4.042 124.466 120.400 0.041 0.000 2.527 2 K HA 0.897 5.217 4.320 -0.001 0.000 0.260 2 K C -1.769 174.799 176.600 -0.053 0.000 0.937 2 K CA -0.391 55.888 56.287 -0.014 0.000 0.826 2 K CB 2.480 34.957 32.500 -0.039 0.000 1.359 2 K HN 0.699 nan 8.250 nan 0.000 0.434 3 L N 1.303 122.470 121.223 -0.093 0.000 2.354 3 L HA 0.603 4.943 4.340 -0.001 0.000 0.264 3 L C -0.849 175.926 176.870 -0.158 0.000 1.008 3 L CA -0.806 53.977 54.840 -0.095 0.000 0.819 3 L CB 2.362 44.389 42.059 -0.054 0.000 1.339 3 L HN 0.556 nan 8.230 nan 0.000 0.420 4 Q N 0.125 119.828 119.800 -0.161 0.000 2.418 4 Q HA 0.410 4.749 4.340 -0.001 0.000 0.282 4 Q C -0.999 174.862 176.000 -0.232 0.000 1.044 4 Q CA -0.699 54.980 55.803 -0.206 0.000 0.813 4 Q CB 2.596 31.237 28.738 -0.161 0.000 1.428 4 Q HN 0.750 nan 8.270 nan 0.000 0.402 5 T N -0.588 113.770 114.554 -0.326 0.000 2.802 5 T HA 0.181 4.531 4.350 -0.001 0.000 0.305 5 T C 0.563 175.148 174.700 -0.192 0.000 1.053 5 T CA 0.071 61.987 62.100 -0.308 0.000 1.058 5 T CB 0.830 69.506 68.868 -0.321 0.000 0.988 5 T HN 0.627 nan 8.240 nan 0.000 0.539 6 T N -0.344 114.062 114.554 -0.247 0.000 3.040 6 T HA 0.202 4.552 4.350 -0.001 0.000 0.266 6 T C 0.095 174.713 174.700 -0.137 0.000 1.005 6 T CA -0.333 61.658 62.100 -0.183 0.000 0.906 6 T CB -0.375 68.372 68.868 -0.201 0.000 1.082 6 T HN 0.605 nan 8.240 nan 0.000 0.531 7 Y N 2.660 122.913 120.300 -0.078 0.000 2.844 7 Y HA -0.035 4.514 4.550 -0.001 0.000 0.350 7 Y C -0.685 175.193 175.900 -0.037 0.000 1.277 7 Y CA -1.283 56.787 58.100 -0.050 0.000 1.478 7 Y CB 0.040 38.477 38.460 -0.038 0.000 1.346 7 Y HN 0.008 nan 8.280 nan 0.000 0.660 8 P HA -0.115 nan 4.420 nan 0.000 0.217 8 P C 0.101 177.440 177.300 0.066 0.000 1.150 8 P CA 1.478 64.624 63.100 0.077 0.000 0.832 8 P CB 0.432 32.169 31.700 0.061 0.000 0.787 9 S N -1.936 113.810 115.700 0.077 0.000 2.588 9 S HA 0.385 4.855 4.470 -0.001 0.000 0.269 9 S C -1.044 173.578 174.600 0.036 0.000 1.157 9 S CA -0.537 57.692 58.200 0.048 0.000 0.824 9 S CB -0.011 63.206 63.200 0.028 0.000 1.126 9 S HN 0.184 nan 8.310 nan 0.000 0.464 10 N N 1.140 119.860 118.700 0.034 0.000 2.780 10 N HA -0.127 4.613 4.740 -0.001 0.000 0.247 10 N C -1.274 174.274 175.510 0.063 0.000 1.076 10 N CA 0.286 53.352 53.050 0.026 0.000 0.688 10 N CB -1.072 37.395 38.487 -0.033 0.000 0.957 10 N HN 0.502 nan 8.380 nan 0.000 0.551 11 N N 1.092 119.845 118.700 0.087 0.000 2.479 11 N HA 0.284 5.024 4.740 -0.001 0.000 0.285 11 N C -0.507 175.066 175.510 0.105 0.000 1.075 11 N CA -0.084 53.020 53.050 0.090 0.000 0.967 11 N CB 0.731 39.244 38.487 0.044 0.000 1.137 11 N HN 0.292 nan 8.380 nan 0.000 0.472 12 Y N 0.070 120.386 120.300 0.027 0.000 2.487 12 Y HA 0.729 5.279 4.550 -0.000 0.000 0.337 12 Y C -2.729 173.136 175.900 -0.060 0.000 1.076 12 Y CA -2.749 55.341 58.100 -0.016 0.000 1.115 12 Y CB 0.838 39.276 38.460 -0.037 0.000 1.235 12 Y HN 0.355 nan 8.280 nan 0.000 0.468 13 P HA 0.441 nan 4.420 nan 0.000 0.281 13 P C -0.829 176.363 177.300 -0.180 0.000 1.264 13 P CA -0.401 62.564 63.100 -0.224 0.000 0.824 13 P CB 2.326 33.768 31.700 -0.431 0.000 1.092 14 I N 1.711 122.112 120.570 -0.281 0.000 2.714 14 I HA 0.188 4.358 4.170 -0.001 0.000 0.276 14 I C -0.479 175.571 176.117 -0.113 0.000 1.196 14 I CA -0.738 60.506 61.300 -0.094 0.000 1.068 14 I CB 0.462 38.472 38.000 0.016 0.000 1.291 14 I HN 0.203 nan 8.210 nan 0.000 0.530 15 Y N 4.285 124.601 120.300 0.027 0.000 2.697 15 Y HA 0.146 4.695 4.550 -0.001 0.000 0.349 15 Y C 0.556 176.516 175.900 0.100 0.000 1.120 15 Y CA -0.259 57.818 58.100 -0.039 0.000 1.468 15 Y CB 0.212 38.535 38.460 -0.228 0.000 1.182 15 Y HN 0.168 nan 8.280 nan 0.000 0.525 16 V N 4.835 124.872 119.914 0.204 0.000 2.275 16 V HA 0.421 4.540 4.120 -0.001 0.000 0.272 16 V C -0.337 175.805 176.094 0.080 0.000 1.028 16 V CA -0.679 61.713 62.300 0.153 0.000 0.810 16 V CB 0.172 32.069 31.823 0.123 0.000 1.043 16 V HN 0.832 nan 8.190 nan 0.000 0.453 17 E N 2.526 122.755 120.200 0.048 0.000 2.409 17 E HA 0.365 4.714 4.350 -0.001 0.000 0.280 17 E C -1.350 175.210 176.600 -0.066 0.000 1.079 17 E CA -1.059 55.354 56.400 0.023 0.000 0.840 17 E CB 1.071 30.866 29.700 0.159 0.000 1.309 17 E HN 0.490 nan 8.360 nan 0.000 0.447 18 H N 0.195 119.260 119.070 -0.009 0.000 2.955 18 H HA 0.271 4.826 4.556 -0.001 0.000 0.290 18 H C 0.969 176.260 175.328 -0.062 0.000 1.047 18 H CA 1.814 57.832 56.048 -0.051 0.000 1.484 18 H CB 1.117 30.858 29.762 -0.036 0.000 1.501 18 H HN 0.948 nan 8.280 nan 0.000 0.521 19 G N 2.606 111.380 108.800 -0.044 0.000 2.159 19 G HA2 -0.319 3.641 3.960 -0.001 0.000 0.227 19 G HA3 -0.319 3.641 3.960 -0.001 0.000 0.227 19 G C 1.276 176.115 174.900 -0.101 0.000 0.986 19 G CA 0.189 45.234 45.100 -0.092 0.000 0.651 19 G HN 0.738 nan 8.290 nan 0.000 0.523 20 A N 0.062 122.879 122.820 -0.004 0.000 2.259 20 A HA 0.290 4.610 4.320 -0.001 0.000 0.212 20 A C 2.047 179.717 177.584 0.143 0.000 1.178 20 A CA 1.493 53.638 52.037 0.180 0.000 0.734 20 A CB -0.307 18.922 19.000 0.382 0.000 0.774 20 A HN 1.266 nan 8.150 nan 0.000 0.481 21 I N -0.115 120.455 120.570 0.000 0.000 2.756 21 I HA -0.274 3.896 4.170 -0.001 0.000 0.262 21 I C 2.301 178.449 176.117 0.053 0.000 1.225 21 I CA 1.719 63.063 61.300 0.073 0.000 1.472 21 I CB -0.133 37.842 38.000 -0.040 0.000 1.094 21 I HN 0.579 nan 8.210 nan 0.000 0.454 22 K N -0.066 120.280 120.400 -0.089 0.000 2.057 22 K HA -0.218 4.101 4.320 -0.001 0.000 0.206 22 K C 1.800 178.318 176.600 -0.136 0.000 1.050 22 K CA 1.469 57.660 56.287 -0.161 0.000 0.935 22 K CB -0.859 31.451 32.500 -0.317 0.000 0.715 22 K HN 0.211 nan 8.250 nan 0.000 0.439 23 Y N 1.945 122.198 120.300 -0.078 0.000 2.538 23 Y HA -0.100 4.450 4.550 -0.001 0.000 0.287 23 Y C 1.965 177.876 175.900 0.018 0.000 1.157 23 Y CA 0.629 58.634 58.100 -0.158 0.000 1.338 23 Y CB -0.508 37.696 38.460 -0.428 0.000 0.970 23 Y HN 0.051 nan 8.280 nan 0.000 0.564 24 I N -1.004 119.709 120.570 0.239 0.000 2.226 24 I HA -0.244 3.926 4.170 -0.001 0.000 0.245 24 I C 2.684 178.953 176.117 0.252 0.000 1.100 24 I CA 1.352 62.828 61.300 0.293 0.000 1.374 24 I CB -0.912 37.251 38.000 0.272 0.000 1.057 24 I HN 0.269 nan 8.210 nan 0.000 0.413 25 G N 1.040 109.927 108.800 0.146 0.000 2.440 25 G HA2 -0.322 3.637 3.960 -0.001 0.000 0.218 25 G HA3 -0.322 3.637 3.960 -0.001 0.000 0.218 25 G C 1.716 176.650 174.900 0.057 0.000 1.154 25 G CA 1.549 46.708 45.100 0.098 0.000 0.767 25 G HN 0.469 nan 8.290 nan 0.000 0.552 26 T N -2.265 112.285 114.554 -0.007 0.000 2.882 26 T HA -0.214 4.136 4.350 -0.001 0.000 0.268 26 T C 1.836 176.387 174.700 -0.247 0.000 1.104 26 T CA 1.777 63.789 62.100 -0.147 0.000 1.118 26 T CB -0.376 68.350 68.868 -0.236 0.000 0.831 26 T HN 0.422 nan 8.240 nan 0.000 0.529 27 Y N -0.087 120.205 120.300 -0.013 0.000 2.624 27 Y HA 0.457 5.006 4.550 -0.001 0.000 0.260 27 Y C 2.393 178.178 175.900 -0.193 0.000 1.090 27 Y CA -0.687 57.349 58.100 -0.107 0.000 1.347 27 Y CB -0.625 37.859 38.460 0.040 0.000 1.349 27 Y HN -0.050 nan 8.280 nan 0.000 0.502 28 L N 0.631 121.997 121.223 0.238 0.000 2.272 28 L HA -0.432 3.907 4.340 -0.001 0.000 0.233 28 L C 0.517 177.455 176.870 0.113 0.000 1.125 28 L CA 2.011 56.999 54.840 0.245 0.000 0.851 28 L CB -0.470 41.707 42.059 0.197 0.000 0.933 28 L HN 0.427 nan 8.230 nan 0.000 0.452 29 N N 0.207 118.913 118.700 0.010 0.000 2.484 29 N HA -0.024 4.715 4.740 -0.001 0.000 0.245 29 N C 0.555 176.011 175.510 -0.089 0.000 1.184 29 N CA 0.298 53.340 53.050 -0.014 0.000 0.884 29 N CB 0.293 38.777 38.487 -0.005 0.000 1.182 29 N HN 0.648 nan 8.380 nan 0.000 0.493 30 Q N -0.711 118.947 119.800 -0.236 0.000 2.055 30 Q HA 0.207 4.547 4.340 -0.001 0.000 0.226 30 Q C -1.121 174.645 176.000 -0.390 0.000 0.805 30 Q CA -0.305 55.309 55.803 -0.316 0.000 1.072 30 Q CB 0.227 28.721 28.738 -0.406 0.000 1.219 30 Q HN -0.104 nan 8.270 nan 0.000 0.451 31 F N 0.535 120.519 119.950 0.057 0.000 2.588 31 F HA 0.403 4.929 4.527 -0.001 0.000 0.314 31 F C 0.858 176.704 175.800 0.076 0.000 1.069 31 F CA -1.297 56.751 58.000 0.081 0.000 0.931 31 F CB 1.757 40.815 39.000 0.096 0.000 1.260 31 F HN -0.140 nan 8.300 nan 0.000 0.465 32 D N 0.368 120.957 120.400 0.315 0.000 2.092 32 D HA -0.116 4.524 4.640 -0.001 0.000 0.193 32 D C 0.172 176.574 176.300 0.169 0.000 0.994 32 D CA 1.693 55.812 54.000 0.199 0.000 0.828 32 D CB 0.290 41.201 40.800 0.184 0.000 0.963 32 D HN 0.563 nan 8.370 nan 0.000 0.450 33 Q N -1.256 118.648 119.800 0.174 0.000 2.693 33 Q HA 0.582 4.922 4.340 -0.001 0.000 0.306 33 Q C -1.309 174.702 176.000 0.018 0.000 0.969 33 Q CA -0.716 55.126 55.803 0.065 0.000 0.757 33 Q CB 2.665 31.433 28.738 0.050 0.000 1.494 33 Q HN -0.193 nan 8.270 nan 0.000 0.459 34 S N 0.388 115.991 115.700 -0.162 0.000 2.592 34 S HA 0.514 4.984 4.470 -0.001 0.000 0.275 34 S C -1.679 172.758 174.600 -0.272 0.000 1.169 34 S CA -0.629 57.498 58.200 -0.122 0.000 0.958 34 S CB 0.558 63.775 63.200 0.027 0.000 1.095 34 S HN 0.380 nan 8.310 nan 0.000 0.471 35 F N 2.504 122.487 119.950 0.056 0.000 2.415 35 F HA 0.460 4.986 4.527 -0.001 0.000 0.348 35 F C 0.249 176.058 175.800 0.015 0.000 1.119 35 F CA -0.703 57.333 58.000 0.060 0.000 1.069 35 F CB 0.912 39.915 39.000 0.004 0.000 1.124 35 F HN 0.339 nan 8.300 nan 0.000 0.472 36 L N 5.853 127.161 121.223 0.142 0.000 2.259 36 L HA 0.410 4.750 4.340 -0.001 0.000 0.288 36 L C -1.341 175.553 176.870 0.040 0.000 1.051 36 L CA -0.805 54.056 54.840 0.035 0.000 0.824 36 L CB 0.341 42.372 42.059 -0.046 0.000 1.206 36 L HN 0.501 nan 8.230 nan 0.000 0.429 37 L N 6.785 128.031 121.223 0.037 0.000 2.260 37 L HA 0.485 4.824 4.340 -0.001 0.000 0.289 37 L C -0.118 176.761 176.870 0.014 0.000 1.057 37 L CA 0.381 55.247 54.840 0.044 0.000 0.811 37 L CB 1.324 43.429 42.059 0.077 0.000 1.184 37 L HN 0.515 nan 8.230 nan 0.000 0.429 38 I N 1.669 122.244 120.570 0.008 0.000 2.769 38 I HA 0.339 4.508 4.170 -0.001 0.000 0.298 38 I C -0.525 175.609 176.117 0.028 0.000 1.128 38 I CA -0.711 60.591 61.300 0.004 0.000 1.031 38 I CB 1.908 39.897 38.000 -0.019 0.000 1.235 38 I HN 0.490 nan 8.210 nan 0.000 0.423 39 D N 5.199 125.625 120.400 0.043 0.000 2.488 39 D HA -0.079 4.561 4.640 -0.001 0.000 0.238 39 D C 0.894 177.225 176.300 0.052 0.000 1.138 39 D CA 0.657 54.674 54.000 0.030 0.000 0.873 39 D CB 1.271 42.116 40.800 0.075 0.000 1.183 39 D HN 0.721 nan 8.370 nan 0.000 0.458 40 E N 3.169 123.346 120.200 -0.039 0.000 2.058 40 E HA -0.234 4.115 4.350 -0.001 0.000 0.194 40 E C 1.345 178.046 176.600 0.169 0.000 0.997 40 E CA 1.260 57.660 56.400 0.000 0.000 0.801 40 E CB 0.005 29.636 29.700 -0.116 0.000 0.746 40 E HN 0.689 nan 8.360 nan 0.000 0.450 41 Y N -0.228 120.119 120.300 0.079 0.000 2.153 41 Y HA -0.157 4.392 4.550 -0.001 0.000 0.289 41 Y C 2.588 178.624 175.900 0.226 0.000 1.127 41 Y CA 0.411 58.566 58.100 0.091 0.000 1.131 41 Y CB 0.058 38.603 38.460 0.142 0.000 0.995 41 Y HN -0.049 nan 8.280 nan 0.000 0.505 42 V N 0.817 121.033 119.914 0.502 0.000 2.392 42 V HA -0.355 3.764 4.120 -0.001 0.000 0.249 42 V C 1.910 178.326 176.094 0.537 0.000 1.059 42 V CA 2.230 64.886 62.300 0.593 0.000 1.051 42 V CB -0.852 31.211 31.823 0.399 0.000 0.658 42 V HN 0.473 nan 8.190 nan 0.000 0.455 43 N N -0.197 118.709 118.700 0.343 0.000 2.149 43 N HA -0.214 4.526 4.740 -0.001 0.000 0.188 43 N C 1.897 177.559 175.510 0.254 0.000 1.019 43 N CA 1.497 54.724 53.050 0.295 0.000 0.857 43 N CB -0.120 38.475 38.487 0.180 0.000 0.997 43 N HN 0.452 nan 8.380 nan 0.000 0.426 44 Q N -0.376 119.523 119.800 0.164 0.000 1.967 44 Q HA -0.177 4.162 4.340 -0.001 0.000 0.202 44 Q C 1.886 177.876 176.000 -0.016 0.000 0.985 44 Q CA 1.563 57.380 55.803 0.023 0.000 0.839 44 Q CB -0.912 27.757 28.738 -0.116 0.000 0.906 44 Q HN 0.544 nan 8.270 nan 0.000 0.423 45 Y N -0.185 120.059 120.300 -0.095 0.000 2.096 45 Y HA -0.242 4.307 4.550 -0.000 0.000 0.278 45 Y C 1.504 176.962 175.900 -0.737 0.000 1.192 45 Y CA 1.496 59.287 58.100 -0.515 0.000 1.143 45 Y CB -0.307 37.685 38.460 -0.781 0.000 0.963 45 Y HN 0.115 nan 8.280 nan 0.000 0.505 46 F N -2.784 117.374 119.950 0.346 0.000 2.814 46 F HA 0.515 5.041 4.527 -0.001 0.000 0.326 46 F C 1.459 177.411 175.800 0.254 0.000 1.159 46 F CA -0.162 57.983 58.000 0.242 0.000 1.234 46 F CB -0.684 38.461 39.000 0.241 0.000 1.016 46 F HN -0.113 nan 8.300 nan 0.000 0.510 47 A N 0.735 123.780 122.820 0.376 0.000 1.948 47 A HA -0.241 4.078 4.320 -0.001 0.000 0.220 47 A C 2.159 179.914 177.584 0.285 0.000 1.177 47 A CA 2.298 54.547 52.037 0.354 0.000 0.636 47 A CB -0.461 18.669 19.000 0.216 0.000 0.815 47 A HN 0.384 nan 8.150 nan 0.000 0.449 48 N N -0.182 118.625 118.700 0.177 0.000 2.109 48 N HA -0.135 4.605 4.740 -0.001 0.000 0.188 48 N C 1.569 177.124 175.510 0.074 0.000 1.034 48 N CA 1.492 54.611 53.050 0.116 0.000 0.846 48 N CB -0.544 37.987 38.487 0.074 0.000 1.010 48 N HN 0.608 nan 8.380 nan 0.000 0.425 49 K N -0.141 120.254 120.400 -0.009 0.000 2.366 49 K HA -0.115 4.204 4.320 -0.001 0.000 0.202 49 K C 0.756 177.211 176.600 -0.241 0.000 1.045 49 K CA 1.097 57.283 56.287 -0.168 0.000 0.934 49 K CB -0.090 32.247 32.500 -0.272 0.000 0.746 49 K HN 0.085 nan 8.250 nan 0.000 0.470 50 F N 0.003 120.054 119.950 0.168 0.000 2.714 50 F HA 0.058 4.585 4.527 -0.001 0.000 0.294 50 F C 1.765 177.627 175.800 0.102 0.000 1.120 50 F CA 0.070 58.154 58.000 0.139 0.000 1.398 50 F CB 0.009 39.101 39.000 0.152 0.000 1.120 50 F HN -0.012 nan 8.300 nan 0.000 0.589 51 D N 0.869 121.408 120.400 0.233 0.000 2.190 51 D HA -0.181 4.459 4.640 -0.001 0.000 0.200 51 D C 0.902 177.274 176.300 0.122 0.000 0.992 51 D CA 1.448 55.542 54.000 0.156 0.000 0.854 51 D CB -0.171 40.697 40.800 0.114 0.000 0.936 51 D HN 0.253 nan 8.370 nan 0.000 0.462 52 D N 0.422 120.887 120.400 0.109 0.000 2.417 52 D HA -0.044 4.596 4.640 -0.001 0.000 0.225 52 D C 1.088 177.444 176.300 0.093 0.000 0.983 52 D CA 0.499 54.546 54.000 0.079 0.000 0.949 52 D CB -0.117 40.716 40.800 0.054 0.000 0.879 52 D HN 0.524 nan 8.370 nan 0.000 0.520 59 V N 1.995 121.690 119.914 -0.365 0.000 2.612 59 V HA 0.416 4.536 4.120 -0.001 0.000 0.301 59 V C -1.037 174.786 176.094 -0.452 0.000 1.059 59 V CA -0.479 61.625 62.300 -0.326 0.000 0.886 59 V CB 1.637 33.394 31.823 -0.111 0.000 1.007 59 V HN 0.248 nan 8.190 nan 0.000 0.426 60 H N 3.290 122.255 119.070 -0.175 0.000 2.539 60 H HA 0.417 4.972 4.556 -0.001 0.000 0.332 60 H C -0.320 175.042 175.328 0.056 0.000 1.031 60 H CA -0.715 55.311 56.048 -0.037 0.000 1.206 60 H CB 2.448 32.188 29.762 -0.035 0.000 1.446 60 H HN 0.593 nan 8.280 nan 0.000 0.496 61 K N 2.421 122.933 120.400 0.187 0.000 2.218 61 K HA 0.343 4.663 4.320 -0.001 0.000 0.276 61 K C -0.906 175.786 176.600 0.153 0.000 1.022 61 K CA -0.464 55.903 56.287 0.133 0.000 0.946 61 K CB 0.698 33.253 32.500 0.092 0.000 1.000 61 K HN 0.279 nan 8.250 nan 0.000 0.468 62 V N 6.644 126.608 119.914 0.085 0.000 2.398 62 V HA 0.272 4.392 4.120 -0.001 0.000 0.282 62 V C -0.221 175.853 176.094 -0.034 0.000 1.014 62 V CA -0.727 61.557 62.300 -0.027 0.000 0.838 62 V CB 0.891 32.685 31.823 -0.048 0.000 1.018 62 V HN 0.743 nan 8.190 nan 0.000 0.432 63 I N 6.354 126.899 120.570 -0.042 0.000 2.471 63 I HA 0.361 4.531 4.170 -0.001 0.000 0.286 63 I C 0.284 176.367 176.117 -0.057 0.000 1.079 63 I CA 0.124 61.410 61.300 -0.023 0.000 1.398 63 I CB 0.732 38.732 38.000 0.000 0.000 1.403 63 I HN 0.599 nan 8.210 nan 0.000 0.530 64 I N 5.126 125.668 120.570 -0.047 0.000 2.982 64 I HA 0.660 4.829 4.170 -0.001 0.000 0.312 64 I C -2.634 173.402 176.117 -0.134 0.000 1.041 64 I CA -2.882 58.362 61.300 -0.093 0.000 1.053 64 I CB 1.163 39.126 38.000 -0.062 0.000 1.248 64 I HN 0.201 nan 8.210 nan 0.000 0.471 65 P HA 0.024 nan 4.420 nan 0.000 0.269 65 P C -0.801 176.351 177.300 -0.247 0.000 1.211 65 P CA -0.028 62.941 63.100 -0.218 0.000 0.781 65 P CB 0.385 31.945 31.700 -0.233 0.000 0.877 66 A N 2.393 125.002 122.820 -0.351 0.000 2.362 66 A HA 0.545 4.864 4.320 -0.001 0.000 0.276 66 A C 1.107 178.528 177.584 -0.272 0.000 1.153 66 A CA 0.528 52.295 52.037 -0.450 0.000 0.813 66 A CB -1.124 17.201 19.000 -1.125 0.000 1.081 66 A HN 0.802 nan 8.150 nan 0.000 0.507 67 G N 2.042 110.746 108.800 -0.160 0.000 2.574 67 G HA2 -0.332 3.628 3.960 -0.001 0.000 0.282 67 G HA3 -0.332 3.628 3.960 -0.001 0.000 0.282 67 G C 0.773 175.610 174.900 -0.105 0.000 1.257 67 G CA 0.832 45.877 45.100 -0.091 0.000 0.956 67 G HN 1.021 nan 8.290 nan 0.000 0.560 68 E N 0.075 120.230 120.200 -0.076 0.000 2.339 68 E HA -0.103 4.247 4.350 -0.001 0.000 0.201 68 E C 2.379 178.919 176.600 -0.100 0.000 1.015 68 E CA 1.846 58.203 56.400 -0.072 0.000 0.841 68 E CB -0.151 29.530 29.700 -0.032 0.000 0.754 68 E HN 0.517 nan 8.360 nan 0.000 0.508 69 K N -1.088 119.238 120.400 -0.124 0.000 2.280 69 K HA -0.105 4.215 4.320 -0.001 0.000 0.202 69 K C 1.903 178.385 176.600 -0.197 0.000 1.047 69 K CA 1.402 57.606 56.287 -0.139 0.000 0.942 69 K CB -0.094 32.314 32.500 -0.154 0.000 0.739 69 K HN 0.089 nan 8.250 nan 0.000 0.457 70 T N 0.355 114.752 114.554 -0.262 0.000 3.043 70 T HA 0.028 4.377 4.350 -0.001 0.000 0.263 70 T C 0.366 174.743 174.700 -0.538 0.000 1.094 70 T CA 0.537 62.360 62.100 -0.461 0.000 1.127 70 T CB 0.187 68.733 68.868 -0.536 0.000 0.905 70 T HN 0.056 nan 8.240 nan 0.000 0.490 71 K N 3.329 123.557 120.400 -0.286 0.000 2.480 71 K HA 0.192 4.511 4.320 -0.001 0.000 0.241 71 K C -0.115 176.394 176.600 -0.151 0.000 1.261 71 K CA -0.225 55.955 56.287 -0.178 0.000 1.193 71 K CB 0.066 32.498 32.500 -0.113 0.000 1.598 71 K HN 0.385 nan 8.250 nan 0.000 0.278 72 T N -3.655 110.816 114.554 -0.139 0.000 2.896 72 T HA 0.339 4.689 4.350 -0.001 0.000 0.297 72 T C 0.807 175.514 174.700 0.011 0.000 1.108 72 T CA -0.896 61.166 62.100 -0.063 0.000 1.004 72 T CB 0.627 69.504 68.868 0.016 0.000 1.159 72 T HN 0.077 nan 8.240 nan 0.000 0.499 73 F N 0.876 120.870 119.950 0.073 0.000 2.075 73 F HA 0.007 4.534 4.527 -0.001 0.000 0.297 73 F C 2.527 178.422 175.800 0.158 0.000 1.113 73 F CA 1.513 59.601 58.000 0.147 0.000 1.218 73 F CB -0.735 38.325 39.000 0.100 0.000 0.984 73 F HN 0.606 nan 8.300 nan 0.000 0.472 74 E N 0.095 120.483 120.200 0.314 0.000 2.086 74 E HA -0.317 4.033 4.350 -0.001 0.000 0.205 74 E C 2.005 178.674 176.600 0.116 0.000 1.027 74 E CA 1.842 58.338 56.400 0.160 0.000 0.830 74 E CB -0.506 29.252 29.700 0.096 0.000 0.751 74 E HN 0.275 nan 8.360 nan 0.000 0.456 75 Q N -0.844 119.001 119.800 0.076 0.000 2.224 75 Q HA -0.114 4.226 4.340 -0.001 0.000 0.203 75 Q C 1.794 177.916 176.000 0.202 0.000 0.970 75 Q CA 1.265 57.070 55.803 0.003 0.000 0.865 75 Q CB -0.332 28.264 28.738 -0.236 0.000 0.922 75 Q HN 0.598 nan 8.270 nan 0.000 0.445 76 Y N -0.074 120.347 120.300 0.202 0.000 2.184 76 Y HA -0.224 4.325 4.550 -0.001 0.000 0.290 76 Y C 2.375 178.326 175.900 0.085 0.000 1.129 76 Y CA 1.884 60.151 58.100 0.278 0.000 1.144 76 Y CB 0.048 38.635 38.460 0.210 0.000 0.995 76 Y HN 0.250 nan 8.280 nan 0.000 0.513 77 Q N 0.584 120.409 119.800 0.042 0.000 1.993 77 Q HA -0.284 4.055 4.340 -0.001 0.000 0.202 77 Q C 2.333 178.277 176.000 -0.093 0.000 0.984 77 Q CA 2.116 57.857 55.803 -0.104 0.000 0.837 77 Q CB -0.394 28.353 28.738 0.015 0.000 0.902 77 Q HN 0.645 nan 8.270 nan 0.000 0.423 78 E N -0.726 119.466 120.200 -0.014 0.000 2.068 78 E HA -0.260 4.090 4.350 -0.001 0.000 0.207 78 E C 1.867 178.450 176.600 -0.029 0.000 1.032 78 E CA 2.161 58.553 56.400 -0.013 0.000 0.839 78 E CB -0.179 29.521 29.700 -0.001 0.000 0.758 78 E HN 0.434 nan 8.360 nan 0.000 0.457 79 T N 1.580 116.120 114.554 -0.023 0.000 2.580 79 T HA -0.226 4.124 4.350 -0.001 0.000 0.265 79 T C 1.961 176.569 174.700 -0.153 0.000 1.063 79 T CA 1.733 63.796 62.100 -0.061 0.000 1.170 79 T CB -0.543 68.370 68.868 0.075 0.000 0.863 79 T HN 0.147 nan 8.240 nan 0.000 0.418 80 L N 0.942 122.007 121.223 -0.264 0.000 1.987 80 L HA -0.250 4.089 4.340 -0.001 0.000 0.230 80 L C 2.940 179.654 176.870 -0.261 0.000 1.089 80 L CA 1.696 56.319 54.840 -0.362 0.000 0.802 80 L CB -0.631 41.124 42.059 -0.506 0.000 0.905 80 L HN 0.271 nan 8.230 nan 0.000 0.441 81 E N -0.737 119.349 120.200 -0.189 0.000 2.086 81 E HA -0.335 4.014 4.350 -0.001 0.000 0.205 81 E C 1.932 178.477 176.600 -0.091 0.000 1.027 81 E CA 2.258 58.582 56.400 -0.128 0.000 0.830 81 E CB -0.765 28.889 29.700 -0.078 0.000 0.751 81 E HN 0.542 nan 8.360 nan 0.000 0.456 82 Y N 1.376 121.565 120.300 -0.186 0.000 2.053 82 Y HA -0.234 4.316 4.550 -0.001 0.000 0.277 82 Y C 2.388 178.084 175.900 -0.340 0.000 1.159 82 Y CA 1.995 59.995 58.100 -0.167 0.000 1.125 82 Y CB -0.533 37.838 38.460 -0.149 0.000 0.969 82 Y HN -0.037 nan 8.280 nan 0.000 0.492 83 I N -0.010 120.401 120.570 -0.264 0.000 2.657 83 I HA -0.320 3.850 4.170 -0.001 0.000 0.261 83 I C 2.107 177.881 176.117 -0.571 0.000 1.212 83 I CA 1.129 61.935 61.300 -0.823 0.000 1.453 83 I CB -0.425 37.020 38.000 -0.924 0.000 1.092 83 I HN 0.350 nan 8.210 nan 0.000 0.452 84 L N 0.156 121.189 121.223 -0.317 0.000 2.162 84 L HA -0.066 4.274 4.340 -0.001 0.000 0.205 84 L C 2.466 179.239 176.870 -0.163 0.000 1.086 84 L CA 0.881 55.594 54.840 -0.212 0.000 0.778 84 L CB -0.344 41.603 42.059 -0.187 0.000 0.928 84 L HN 0.279 nan 8.230 nan 0.000 0.446 85 S N -1.666 113.959 115.700 -0.126 0.000 2.711 85 S HA -0.130 4.339 4.470 -0.001 0.000 0.237 85 S C 0.735 175.179 174.600 -0.260 0.000 0.971 85 S CA 0.491 58.573 58.200 -0.197 0.000 0.964 85 S CB -0.712 62.380 63.200 -0.182 0.000 0.775 85 S HN 0.449 nan 8.310 nan 0.000 0.540 86 H N 0.837 119.694 119.070 -0.354 0.000 2.469 86 H HA 0.307 4.863 4.556 -0.001 0.000 0.286 86 H C -0.018 175.270 175.328 -0.067 0.000 1.106 86 H CA -0.912 55.020 56.048 -0.193 0.000 1.055 86 H CB -0.613 29.166 29.762 0.029 0.000 1.618 86 H HN 0.436 nan 8.280 nan 0.000 0.559 87 H N -0.469 118.646 119.070 0.076 0.000 2.458 87 H HA -0.160 4.396 4.556 -0.001 0.000 0.322 87 H C 0.935 176.314 175.328 0.084 0.000 1.038 87 H CA 0.794 56.872 56.048 0.050 0.000 1.120 87 H CB -2.272 27.507 29.762 0.029 0.000 1.489 87 H HN 0.351 nan 8.280 nan 0.000 0.399 88 V N -0.625 119.385 119.914 0.161 0.000 3.996 88 V HA 0.309 4.429 4.120 -0.001 0.000 0.296 88 V C 1.183 177.350 176.094 0.123 0.000 1.074 88 V CA 0.533 62.937 62.300 0.173 0.000 1.132 88 V CB 0.908 32.809 31.823 0.129 0.000 1.161 88 V HN 0.618 nan 8.190 nan 0.000 0.475 89 T N -3.051 111.571 114.554 0.113 0.000 2.843 89 T HA 0.502 4.852 4.350 -0.001 0.000 0.302 89 T C 0.455 175.191 174.700 0.060 0.000 1.232 89 T CA -0.740 61.411 62.100 0.085 0.000 1.009 89 T CB 1.778 70.710 68.868 0.108 0.000 1.254 89 T HN 0.616 nan 8.240 nan 0.000 0.504 90 R N 0.394 120.916 120.500 0.037 0.000 2.170 90 R HA -0.102 4.237 4.340 -0.001 0.000 0.242 90 R C 0.894 177.194 176.300 0.000 0.000 1.145 90 R CA 1.543 57.640 56.100 -0.005 0.000 0.984 90 R CB -0.422 29.879 30.300 0.001 0.000 0.869 90 R HN 0.637 nan 8.270 nan 0.000 0.455 91 N N 0.900 119.679 118.700 0.131 0.000 2.802 91 N HA 0.008 4.748 4.740 -0.001 0.000 0.288 91 N C -1.209 174.507 175.510 0.344 0.000 1.268 91 N CA 0.113 53.360 53.050 0.329 0.000 1.035 91 N CB 0.446 39.148 38.487 0.358 0.000 1.353 91 N HN -0.077 nan 8.380 nan 0.000 0.522 92 T N -0.196 114.446 114.554 0.147 0.000 2.945 92 T HA 0.756 5.106 4.350 -0.001 0.000 0.286 92 T C -0.641 173.965 174.700 -0.156 0.000 1.025 92 T CA -0.622 61.510 62.100 0.054 0.000 1.039 92 T CB 1.627 70.573 68.868 0.131 0.000 1.068 92 T HN 0.229 nan 8.240 nan 0.000 0.497 93 A N 2.198 124.826 122.820 -0.319 0.000 2.365 93 A HA 0.784 5.104 4.320 -0.001 0.000 0.318 93 A C -0.981 176.571 177.584 -0.054 0.000 1.091 93 A CA -0.686 51.116 52.037 -0.390 0.000 0.763 93 A CB 0.808 19.191 19.000 -1.028 0.000 1.248 93 A HN 0.670 nan 8.150 nan 0.000 0.442 94 I N 2.585 123.176 120.570 0.036 0.000 2.354 94 I HA 0.365 4.535 4.170 -0.001 0.000 0.292 94 I C -0.578 175.648 176.117 0.182 0.000 0.989 94 I CA -0.262 61.105 61.300 0.111 0.000 1.188 94 I CB 1.181 39.197 38.000 0.028 0.000 1.342 94 I HN 0.493 nan 8.210 nan 0.000 0.457 95 I N 5.559 126.201 120.570 0.121 0.000 2.390 95 I HA 0.376 4.546 4.170 -0.001 0.000 0.283 95 I C 0.400 176.551 176.117 0.058 0.000 1.016 95 I CA -0.654 60.688 61.300 0.071 0.000 1.151 95 I CB 1.730 39.743 38.000 0.022 0.000 1.293 95 I HN 0.582 nan 8.210 nan 0.000 0.458 96 A N 6.841 129.715 122.820 0.089 0.000 2.350 96 A HA 0.527 4.846 4.320 -0.001 0.000 0.293 96 A C -0.192 177.372 177.584 -0.034 0.000 1.231 96 A CA -0.239 51.842 52.037 0.074 0.000 0.883 96 A CB 0.282 19.389 19.000 0.177 0.000 1.133 96 A HN 0.494 nan 8.150 nan 0.000 0.533 97 V N 3.672 123.543 119.914 -0.072 0.000 2.275 97 V HA 0.713 4.833 4.120 -0.001 0.000 0.272 97 V C 0.741 176.766 176.094 -0.115 0.000 1.028 97 V CA 0.906 63.116 62.300 -0.151 0.000 0.810 97 V CB 0.080 31.747 31.823 -0.260 0.000 1.043 97 V HN 1.521 nan 8.190 nan 0.000 0.453 98 G N 3.433 112.143 108.800 -0.150 0.000 2.351 98 G HA2 0.433 4.392 3.960 -0.001 0.000 0.279 98 G HA3 0.433 4.392 3.960 -0.001 0.000 0.279 98 G C -0.007 174.848 174.900 -0.075 0.000 1.297 98 G CA -0.101 44.943 45.100 -0.093 0.000 0.886 98 G HN 0.872 nan 8.290 nan 0.000 0.493 99 G N -0.927 107.861 108.800 -0.020 0.000 2.570 99 G HA2 0.510 4.470 3.960 -0.001 0.000 0.276 99 G HA3 0.510 4.470 3.960 -0.001 0.000 0.276 99 G C 1.480 176.372 174.900 -0.012 0.000 1.346 99 G CA 0.630 45.726 45.100 -0.007 0.000 1.034 99 G HN 1.731 nan 8.290 nan 0.000 0.512 100 G N -0.574 108.219 108.800 -0.012 0.000 2.432 100 G HA2 0.054 4.013 3.960 -0.001 0.000 0.219 100 G HA3 0.054 4.013 3.960 -0.001 0.000 0.219 100 G C 1.922 176.815 174.900 -0.012 0.000 1.135 100 G CA 1.669 46.758 45.100 -0.018 0.000 0.767 100 G HN 0.907 nan 8.290 nan 0.000 0.550 101 A N 0.389 123.197 122.820 -0.019 0.000 1.933 101 A HA -0.017 4.302 4.320 -0.001 0.000 0.218 101 A C 2.533 180.145 177.584 0.047 0.000 1.175 101 A CA 2.414 54.441 52.037 -0.016 0.000 0.628 101 A CB -0.796 18.179 19.000 -0.042 0.000 0.814 101 A HN 0.297 nan 8.150 nan 0.000 0.444 102 T N -0.466 114.119 114.554 0.052 0.000 2.770 102 T HA 0.028 4.378 4.350 -0.001 0.000 0.263 102 T C 1.992 176.787 174.700 0.158 0.000 1.039 102 T CA 1.301 63.469 62.100 0.114 0.000 1.142 102 T CB -0.616 68.288 68.868 0.059 0.000 0.868 102 T HN 0.553 nan 8.240 nan 0.000 0.435 103 G N 1.755 110.621 108.800 0.110 0.000 2.453 103 G HA2 -0.222 3.738 3.960 -0.001 0.000 0.215 103 G HA3 -0.222 3.738 3.960 -0.001 0.000 0.215 103 G C 1.258 176.255 174.900 0.161 0.000 1.201 103 G CA 0.979 46.185 45.100 0.177 0.000 0.784 103 G HN 0.346 nan 8.290 nan 0.000 0.545 104 D N -0.092 120.355 120.400 0.079 0.000 2.170 104 D HA -0.159 4.480 4.640 -0.001 0.000 0.193 104 D C 1.880 178.186 176.300 0.010 0.000 1.004 104 D CA 0.955 54.959 54.000 0.007 0.000 0.860 104 D CB -0.321 40.454 40.800 -0.042 0.000 0.931 104 D HN 0.294 nan 8.370 nan 0.000 0.448 105 F N 1.212 121.125 119.950 -0.062 0.000 2.025 105 F HA 0.008 4.534 4.527 -0.001 0.000 0.291 105 F C 2.266 178.042 175.800 -0.039 0.000 1.150 105 F CA 1.613 59.588 58.000 -0.043 0.000 1.166 105 F CB -0.913 38.062 39.000 -0.041 0.000 0.995 105 F HN -0.043 nan 8.300 nan 0.000 0.474 106 A N 0.805 123.393 122.820 -0.388 0.000 1.915 106 A HA -0.236 4.084 4.320 -0.001 0.000 0.220 106 A C 2.494 179.702 177.584 -0.626 0.000 1.198 106 A CA 2.472 54.212 52.037 -0.495 0.000 0.647 106 A CB -1.995 16.974 19.000 -0.053 0.000 0.825 106 A HN 0.664 nan 8.150 nan 0.000 0.456 107 G N -1.434 106.972 108.800 -0.657 0.000 2.491 107 G HA2 -0.283 3.676 3.960 -0.001 0.000 0.218 107 G HA3 -0.283 3.676 3.960 -0.001 0.000 0.218 107 G C 1.430 175.877 174.900 -0.754 0.000 1.180 107 G CA 1.277 45.570 45.100 -1.345 0.000 0.774 107 G HN 0.474 nan 8.290 nan 0.000 0.562 108 F N 1.662 121.248 119.950 -0.606 0.000 2.120 108 F HA -0.143 4.384 4.527 -0.001 0.000 0.300 108 F C 2.760 178.302 175.800 -0.429 0.000 1.095 108 F CA 1.167 58.871 58.000 -0.493 0.000 1.249 108 F CB -0.664 38.062 39.000 -0.457 0.000 0.995 108 F HN 0.031 nan 8.300 nan 0.000 0.480 109 V N 0.552 120.154 119.914 -0.520 0.000 2.255 109 V HA -0.321 3.798 4.120 -0.001 0.000 0.247 109 V C 2.791 178.539 176.094 -0.576 0.000 1.051 109 V CA 2.100 64.071 62.300 -0.548 0.000 1.018 109 V CB -1.789 29.644 31.823 -0.649 0.000 0.641 109 V HN 0.436 nan 8.190 nan 0.000 0.445 110 A N -0.283 122.157 122.820 -0.633 0.000 2.019 110 A HA -0.025 4.295 4.320 -0.001 0.000 0.219 110 A C 2.300 179.385 177.584 -0.832 0.000 1.164 110 A CA 1.897 53.577 52.037 -0.594 0.000 0.644 110 A CB -0.581 18.070 19.000 -0.581 0.000 0.805 110 A HN 0.604 nan 8.150 nan 0.000 0.449 111 A N -0.688 121.509 122.820 -1.039 0.000 2.016 111 A HA 0.063 4.383 4.320 -0.001 0.000 0.217 111 A C 2.270 179.408 177.584 -0.744 0.000 1.162 111 A CA 2.024 53.216 52.037 -1.408 0.000 0.662 111 A CB -0.646 17.826 19.000 -0.879 0.000 0.812 111 A HN 0.666 nan 8.150 nan 0.000 0.450 112 T N -3.234 110.968 114.554 -0.587 0.000 3.034 112 T HA 0.233 4.583 4.350 -0.001 0.000 0.248 112 T C 0.599 175.087 174.700 -0.353 0.000 1.040 112 T CA -0.062 61.785 62.100 -0.421 0.000 1.107 112 T CB -0.572 68.026 68.868 -0.451 0.000 0.932 112 T HN 0.134 nan 8.240 nan 0.000 0.474 113 L N 4.338 125.325 121.223 -0.394 0.000 2.737 113 L HA 0.174 4.514 4.340 -0.001 0.000 0.275 113 L C 0.344 177.072 176.870 -0.236 0.000 1.179 113 L CA -0.022 54.625 54.840 -0.323 0.000 0.970 113 L CB -1.075 40.782 42.059 -0.336 0.000 1.268 113 L HN 0.435 nan 8.230 nan 0.000 0.485 114 L N 5.731 126.842 121.223 -0.186 0.000 3.678 114 L HA -0.376 3.963 4.340 -0.001 0.000 0.425 114 L C 1.195 177.996 176.870 -0.114 0.000 1.240 114 L CA 0.513 55.276 54.840 -0.127 0.000 0.876 114 L CB -1.669 40.329 42.059 -0.102 0.000 1.766 114 L HN 0.898 nan 8.230 nan 0.000 0.917 115 R N -2.628 117.792 120.500 -0.133 0.000 4.010 115 R HA -0.181 4.158 4.340 -0.001 0.000 0.409 115 R C 0.762 177.004 176.300 -0.096 0.000 1.120 115 R CA 1.178 57.217 56.100 -0.103 0.000 1.244 115 R CB -1.753 28.515 30.300 -0.053 0.000 1.799 115 R HN 1.157 nan 8.270 nan 0.000 0.559 116 G N -0.441 108.272 108.800 -0.144 0.000 2.362 116 G HA2 0.261 4.220 3.960 -0.001 0.000 0.189 116 G HA3 0.261 4.220 3.960 -0.001 0.000 0.189 116 G C -0.307 174.555 174.900 -0.063 0.000 1.374 116 G CA -0.388 44.660 45.100 -0.086 0.000 1.140 116 G HN 0.504 nan 8.290 nan 0.000 0.611 117 V N -0.166 119.675 119.914 -0.121 0.000 3.547 117 V HA 0.758 4.877 4.120 -0.001 0.000 0.289 117 V C 0.337 176.340 176.094 -0.152 0.000 1.226 117 V CA -1.372 60.809 62.300 -0.199 0.000 0.966 117 V CB 1.055 32.775 31.823 -0.171 0.000 1.255 117 V HN 0.702 nan 8.190 nan 0.000 0.466 118 H N 0.139 119.218 119.070 0.015 0.000 2.525 118 H HA 0.479 5.035 4.556 -0.001 0.000 0.339 118 H C -1.316 174.078 175.328 0.109 0.000 1.109 118 H CA -0.346 55.715 56.048 0.021 0.000 1.352 118 H CB 1.418 31.052 29.762 -0.213 0.000 1.461 118 H HN 0.716 nan 8.280 nan 0.000 0.533 119 F N 4.024 124.033 119.950 0.099 0.000 2.477 119 F HA 0.333 4.860 4.527 -0.001 0.000 0.335 119 F C -1.180 174.594 175.800 -0.044 0.000 1.130 119 F CA -0.944 57.073 58.000 0.029 0.000 0.948 119 F CB 0.884 39.957 39.000 0.121 0.000 1.154 119 F HN 0.267 nan 8.300 nan 0.000 0.439 120 I N 5.837 126.285 120.570 -0.204 0.000 2.436 120 I HA 0.266 4.436 4.170 -0.001 0.000 0.289 120 I C -0.763 175.056 176.117 -0.497 0.000 1.010 120 I CA -0.655 60.432 61.300 -0.356 0.000 1.098 120 I CB 1.900 39.822 38.000 -0.131 0.000 1.266 120 I HN 0.576 nan 8.210 nan 0.000 0.434 121 Q N 5.534 125.027 119.800 -0.512 0.000 2.340 121 Q HA 0.391 4.730 4.340 -0.001 0.000 0.259 121 Q C -0.713 175.212 176.000 -0.125 0.000 0.964 121 Q CA -0.419 55.157 55.803 -0.379 0.000 0.900 121 Q CB 2.722 31.196 28.738 -0.439 0.000 1.228 121 Q HN 0.356 nan 8.270 nan 0.000 0.449 122 V N 5.780 125.651 119.914 -0.071 0.000 2.233 122 V HA 0.191 4.311 4.120 -0.001 0.000 0.261 122 V C -2.042 174.007 176.094 -0.075 0.000 1.076 122 V CA -1.458 60.865 62.300 0.039 0.000 1.001 122 V CB 0.609 32.477 31.823 0.076 0.000 1.206 122 V HN 0.542 nan 8.190 nan 0.000 0.468 123 P HA 0.098 nan 4.420 nan 0.000 0.267 123 P C 0.700 177.901 177.300 -0.164 0.000 1.205 123 P CA 0.391 63.354 63.100 -0.228 0.000 0.765 123 P CB 1.388 32.801 31.700 -0.478 0.000 0.828 124 T N -1.442 112.973 114.554 -0.232 0.000 2.985 124 T HA 0.113 4.463 4.350 -0.001 0.000 0.254 124 T C 0.802 175.547 174.700 0.074 0.000 1.021 124 T CA 0.217 62.158 62.100 -0.265 0.000 0.957 124 T CB -0.380 68.114 68.868 -0.622 0.000 1.047 124 T HN 0.516 nan 8.240 nan 0.000 0.511 125 T N -0.928 113.678 114.554 0.087 0.000 2.937 125 T HA 0.660 5.009 4.350 -0.001 0.000 0.283 125 T C 1.260 176.117 174.700 0.262 0.000 1.012 125 T CA -0.987 61.207 62.100 0.156 0.000 0.997 125 T CB 1.132 70.062 68.868 0.104 0.000 1.136 125 T HN 0.023 nan 8.240 nan 0.000 0.551 126 I N 0.155 120.872 120.570 0.244 0.000 2.233 126 I HA 0.004 4.174 4.170 -0.001 0.000 0.243 126 I C 2.525 178.827 176.117 0.309 0.000 1.093 126 I CA 0.802 62.268 61.300 0.276 0.000 1.380 126 I CB -0.295 37.805 38.000 0.167 0.000 1.067 126 I HN 0.586 nan 8.210 nan 0.000 0.413 127 L N 1.071 122.441 121.223 0.246 0.000 2.187 127 L HA -0.198 4.141 4.340 -0.001 0.000 0.213 127 L C 2.459 179.480 176.870 0.252 0.000 1.100 127 L CA 1.287 56.291 54.840 0.273 0.000 0.765 127 L CB -0.241 41.933 42.059 0.192 0.000 0.904 127 L HN 0.231 nan 8.230 nan 0.000 0.437 128 A N -0.900 122.008 122.820 0.147 0.000 2.248 128 A HA -0.203 4.117 4.320 -0.001 0.000 0.210 128 A C 1.857 179.397 177.584 -0.074 0.000 1.174 128 A CA 0.968 52.998 52.037 -0.011 0.000 0.750 128 A CB -0.936 17.988 19.000 -0.126 0.000 0.780 128 A HN 0.798 nan 8.150 nan 0.000 0.478 129 H N -1.642 117.446 119.070 0.031 0.000 2.551 129 H HA 0.036 4.592 4.556 -0.001 0.000 0.266 129 H C 0.944 176.379 175.328 0.180 0.000 0.977 129 H CA 1.399 57.541 56.048 0.158 0.000 1.163 129 H CB 0.070 30.078 29.762 0.410 0.000 1.381 129 H HN 0.499 nan 8.280 nan 0.000 0.581 130 D N 0.664 120.892 120.400 -0.286 0.000 2.716 130 D HA -0.077 4.563 4.640 -0.001 0.000 0.273 130 D C 2.266 178.543 176.300 -0.038 0.000 1.024 130 D CA 1.682 55.559 54.000 -0.204 0.000 0.944 130 D CB 0.105 40.821 40.800 -0.139 0.000 1.186 130 D HN 0.261 nan 8.370 nan 0.000 0.485 131 S N -0.170 115.521 115.700 -0.016 0.000 2.399 131 S HA -0.167 4.303 4.470 -0.001 0.000 0.231 131 S C 2.047 176.636 174.600 -0.018 0.000 1.022 131 S CA 1.519 59.715 58.200 -0.007 0.000 0.983 131 S CB -0.808 62.386 63.200 -0.010 0.000 0.803 131 S HN 0.273 nan 8.310 nan 0.000 0.480 132 S N 0.485 116.151 115.700 -0.056 0.000 2.481 132 S HA 0.171 4.640 4.470 -0.001 0.000 0.231 132 S C 0.599 175.189 174.600 -0.016 0.000 0.996 132 S CA 0.002 58.156 58.200 -0.078 0.000 0.942 132 S CB -0.540 62.567 63.200 -0.156 0.000 0.768 132 S HN 0.341 nan 8.310 nan 0.000 0.520 133 V N 1.055 120.993 119.914 0.040 0.000 2.630 133 V HA 0.712 4.832 4.120 -0.001 0.000 0.305 133 V C 1.334 177.526 176.094 0.163 0.000 1.046 133 V CA 0.094 62.480 62.300 0.144 0.000 0.934 133 V CB 0.667 32.559 31.823 0.115 0.000 1.003 133 V HN 0.525 nan 8.190 nan 0.000 0.451 134 G N 2.453 111.431 108.800 0.296 0.000 2.284 134 G HA2 -0.012 3.948 3.960 -0.001 0.000 0.230 134 G HA3 -0.012 3.948 3.960 -0.001 0.000 0.230 134 G C 1.092 176.143 174.900 0.251 0.000 1.021 134 G CA 0.133 45.402 45.100 0.281 0.000 0.619 134 G HN 2.352 nan 8.290 nan 0.000 0.510 135 G N 0.053 108.938 108.800 0.141 0.000 2.272 135 G HA2 -0.221 3.739 3.960 -0.001 0.000 0.280 135 G HA3 -0.221 3.739 3.960 -0.001 0.000 0.280 135 G C 0.127 175.061 174.900 0.058 0.000 1.067 135 G CA 1.351 46.518 45.100 0.110 0.000 0.902 135 G HN 1.152 nan 8.290 nan 0.000 0.500 136 K N 0.681 121.059 120.400 -0.038 0.000 2.765 136 K HA 0.462 4.782 4.320 -0.001 0.000 0.246 136 K C 1.323 177.777 176.600 -0.242 0.000 1.254 136 K CA -0.160 55.964 56.287 -0.272 0.000 1.219 136 K CB 0.124 32.475 32.500 -0.248 0.000 1.747 136 K HN 0.595 nan 8.250 nan 0.000 0.372 137 V N -1.293 118.508 119.914 -0.188 0.000 3.376 137 V HA 0.781 4.901 4.120 -0.001 0.000 0.303 137 V C 0.506 176.371 176.094 -0.383 0.000 1.100 137 V CA 0.156 62.340 62.300 -0.194 0.000 1.126 137 V CB 1.046 32.782 31.823 -0.144 0.000 1.085 137 V HN 0.607 nan 8.190 nan 0.000 0.480 138 G N 2.044 110.580 108.800 -0.441 0.000 2.350 138 G HA2 0.450 4.410 3.960 -0.001 0.000 0.304 138 G HA3 0.450 4.410 3.960 -0.001 0.000 0.304 138 G C -1.255 173.330 174.900 -0.524 0.000 1.421 138 G CA -0.417 44.221 45.100 -0.770 0.000 0.934 138 G HN 1.879 nan 8.290 nan 0.000 0.632 139 I N -2.291 117.907 120.570 -0.621 0.000 3.294 139 I HA 0.728 4.898 4.170 -0.001 0.000 0.311 139 I C -0.644 175.226 176.117 -0.412 0.000 1.111 139 I CA -1.491 59.573 61.300 -0.393 0.000 0.976 139 I CB 2.156 39.946 38.000 -0.350 0.000 1.260 139 I HN 0.413 nan 8.210 nan 0.000 0.474 140 N N 1.389 119.900 118.700 -0.316 0.000 2.463 140 N HA 0.422 5.161 4.740 -0.001 0.000 0.270 140 N C -0.742 174.611 175.510 -0.261 0.000 1.205 140 N CA -0.259 52.639 53.050 -0.253 0.000 0.974 140 N CB 1.661 40.090 38.487 -0.096 0.000 1.197 140 N HN 0.730 nan 8.380 nan 0.000 0.504 141 S N -0.726 114.894 115.700 -0.134 0.000 2.704 141 S HA 0.324 4.794 4.470 -0.001 0.000 0.296 141 S C 0.245 174.902 174.600 0.095 0.000 1.138 141 S CA -0.676 57.565 58.200 0.067 0.000 0.875 141 S CB 1.127 64.353 63.200 0.042 0.000 1.151 141 S HN 0.421 nan 8.310 nan 0.000 0.500 142 K N 0.608 121.103 120.400 0.158 0.000 2.551 142 K HA 0.158 4.478 4.320 -0.001 0.000 0.192 142 K C 0.865 177.515 176.600 0.085 0.000 1.027 142 K CA 0.283 56.658 56.287 0.147 0.000 1.059 142 K CB 0.099 32.668 32.500 0.114 0.000 0.831 142 K HN 0.390 nan 8.250 nan 0.000 0.508 143 Q N -0.542 119.252 119.800 -0.010 0.000 2.317 143 Q HA 0.182 4.522 4.340 -0.001 0.000 0.220 143 Q C 0.710 176.578 176.000 -0.220 0.000 0.873 143 Q CA 0.270 56.033 55.803 -0.066 0.000 0.936 143 Q CB 1.901 30.610 28.738 -0.048 0.000 1.105 143 Q HN 0.358 nan 8.270 nan 0.000 0.520 144 G N 0.211 108.748 108.800 -0.439 0.000 2.345 144 G HA2 0.045 4.005 3.960 -0.001 0.000 0.285 144 G HA3 0.045 4.005 3.960 -0.001 0.000 0.285 144 G C -1.462 172.992 174.900 -0.744 0.000 1.297 144 G CA -0.943 43.704 45.100 -0.755 0.000 0.875 144 G HN -0.192 nan 8.290 nan 0.000 0.506 145 K N 2.622 122.657 120.400 -0.609 0.000 2.338 145 K HA 0.199 4.518 4.320 -0.001 0.000 0.290 145 K C 0.186 176.558 176.600 -0.380 0.000 1.069 145 K CA -0.139 55.891 56.287 -0.429 0.000 0.941 145 K CB -0.035 32.226 32.500 -0.398 0.000 1.023 145 K HN 0.697 nan 8.250 nan 0.000 0.477 146 N N 3.454 121.962 118.700 -0.321 0.000 2.556 146 N HA -0.207 4.532 4.740 -0.001 0.000 0.288 146 N C 0.080 175.397 175.510 -0.322 0.000 1.226 146 N CA 0.214 53.066 53.050 -0.331 0.000 0.719 146 N CB -0.575 37.725 38.487 -0.312 0.000 0.923 146 N HN 0.396 nan 8.380 nan 0.000 0.544 147 L N -0.407 120.635 121.223 -0.301 0.000 2.590 147 L HA 0.322 4.662 4.340 -0.001 0.000 0.227 147 L C 0.741 177.461 176.870 -0.250 0.000 1.099 147 L CA 0.481 55.181 54.840 -0.233 0.000 0.872 147 L CB -0.082 41.878 42.059 -0.164 0.000 1.088 147 L HN 0.341 nan 8.230 nan 0.000 0.479 148 I N -0.697 119.649 120.570 -0.373 0.000 2.474 148 I HA 0.691 4.860 4.170 -0.001 0.000 0.294 148 I C 0.552 176.189 176.117 -0.800 0.000 1.005 148 I CA -0.270 60.747 61.300 -0.471 0.000 1.113 148 I CB 1.705 39.407 38.000 -0.497 0.000 1.289 148 I HN 0.076 nan 8.210 nan 0.000 0.436 149 G N 3.201 111.472 108.800 -0.882 0.000 2.360 149 G HA2 0.822 4.782 3.960 -0.001 0.000 0.276 149 G HA3 0.822 4.782 3.960 -0.001 0.000 0.276 149 G C -1.984 172.568 174.900 -0.581 0.000 1.256 149 G CA 0.152 44.550 45.100 -1.171 0.000 0.890 149 G HN 1.070 nan 8.290 nan 0.000 0.486 150 A N -1.677 120.886 122.820 -0.428 0.000 2.515 150 A HA 0.705 5.025 4.320 -0.001 0.000 0.292 150 A C -2.130 175.306 177.584 -0.246 0.000 1.065 150 A CA -0.687 51.249 52.037 -0.167 0.000 0.641 150 A CB 0.403 19.442 19.000 0.065 0.000 1.306 150 A HN 1.301 nan 8.150 nan 0.000 0.441 151 F N 0.625 120.596 119.950 0.036 0.000 2.404 151 F HA 0.601 5.128 4.527 -0.000 0.000 0.354 151 F C -0.396 175.491 175.800 0.146 0.000 1.122 151 F CA 0.285 58.320 58.000 0.059 0.000 1.080 151 F CB 1.350 40.366 39.000 0.026 0.000 1.131 151 F HN 0.502 nan 8.300 nan 0.000 0.471 152 Y N 3.865 124.219 120.300 0.091 0.000 2.359 152 Y HA 0.383 4.933 4.550 -0.000 0.000 0.336 152 Y C -0.191 175.742 175.900 0.055 0.000 1.098 152 Y CA -1.114 57.016 58.100 0.050 0.000 1.272 152 Y CB 0.645 39.093 38.460 -0.020 0.000 1.112 152 Y HN 0.484 nan 8.280 nan 0.000 0.481 153 R N 6.620 126.990 120.500 -0.217 0.000 2.486 153 R HA 0.055 4.395 4.340 -0.001 0.000 0.303 153 R C -2.334 173.725 176.300 -0.402 0.000 0.958 153 R CA -1.082 54.860 56.100 -0.264 0.000 1.077 153 R CB -0.046 30.175 30.300 -0.131 0.000 0.921 153 R HN 0.410 nan 8.270 nan 0.000 0.406 154 P HA -0.023 nan 4.420 nan 0.000 0.269 154 P C 0.135 177.173 177.300 -0.436 0.000 1.215 154 P CA -0.090 62.742 63.100 -0.446 0.000 0.780 154 P CB 0.838 32.059 31.700 -0.799 0.000 0.898 155 T N 0.308 114.743 114.554 -0.198 0.000 2.833 155 T HA 0.115 4.464 4.350 -0.001 0.000 0.269 155 T C 0.844 175.485 174.700 -0.098 0.000 1.054 155 T CA 1.721 63.775 62.100 -0.076 0.000 1.135 155 T CB -0.217 68.657 68.868 0.009 0.000 0.869 155 T HN 0.803 nan 8.240 nan 0.000 0.466 156 A N -0.426 122.267 122.820 -0.212 0.000 2.583 156 A HA 0.580 4.900 4.320 -0.001 0.000 0.292 156 A C -1.817 175.696 177.584 -0.119 0.000 1.045 156 A CA -0.728 51.255 52.037 -0.089 0.000 0.672 156 A CB 1.053 19.987 19.000 -0.110 0.000 1.283 156 A HN 0.007 nan 8.150 nan 0.000 0.419 157 V N 1.667 121.597 119.914 0.027 0.000 2.350 157 V HA 0.445 4.565 4.120 -0.001 0.000 0.285 157 V C -0.969 175.249 176.094 0.207 0.000 1.014 157 V CA -0.146 62.179 62.300 0.041 0.000 0.831 157 V CB 1.113 32.975 31.823 0.065 0.000 1.000 157 V HN 0.617 nan 8.190 nan 0.000 0.433 158 I N 5.391 126.102 120.570 0.235 0.000 2.310 158 I HA 0.267 4.437 4.170 -0.001 0.000 0.287 158 I C -0.328 176.034 176.117 0.409 0.000 1.073 158 I CA -0.079 61.446 61.300 0.375 0.000 1.216 158 I CB 0.401 38.616 38.000 0.359 0.000 1.415 158 I HN 0.573 nan 8.210 nan 0.000 0.480 159 Y N 5.412 125.864 120.300 0.252 0.000 2.700 159 Y HA 0.241 4.790 4.550 -0.001 0.000 0.333 159 Y C 0.107 176.113 175.900 0.178 0.000 1.036 159 Y CA -0.979 57.258 58.100 0.230 0.000 1.287 159 Y CB 0.586 39.152 38.460 0.177 0.000 1.132 159 Y HN 0.454 nan 8.280 nan 0.000 0.510 160 D N 6.324 126.969 120.400 0.409 0.000 2.393 160 D HA 0.086 4.726 4.640 -0.001 0.000 0.232 160 D C 0.824 176.987 176.300 -0.227 0.000 1.192 160 D CA -0.017 53.925 54.000 -0.098 0.000 0.882 160 D CB 0.760 41.224 40.800 -0.559 0.000 1.038 160 D HN 0.714 nan 8.370 nan 0.000 0.499 161 L N 2.441 123.422 121.223 -0.404 0.000 2.551 161 L HA -0.106 4.234 4.340 -0.001 0.000 0.230 161 L C 1.240 177.936 176.870 -0.290 0.000 1.163 161 L CA 0.584 55.090 54.840 -0.556 0.000 0.826 161 L CB -0.118 41.262 42.059 -1.130 0.000 0.943 161 L HN 0.331 nan 8.230 nan 0.000 0.452 162 D N -0.265 120.009 120.400 -0.211 0.000 2.317 162 D HA -0.090 4.550 4.640 -0.001 0.000 0.211 162 D C 1.976 178.287 176.300 0.018 0.000 0.966 162 D CA 0.852 54.839 54.000 -0.021 0.000 0.876 162 D CB 0.088 40.845 40.800 -0.071 0.000 0.927 162 D HN 0.258 nan 8.370 nan 0.000 0.519 163 F N 1.272 121.238 119.950 0.027 0.000 2.171 163 F HA -0.085 4.442 4.527 -0.001 0.000 0.300 163 F C 2.377 178.248 175.800 0.118 0.000 1.090 163 F CA 0.535 58.524 58.000 -0.018 0.000 1.293 163 F CB -0.878 38.051 39.000 -0.117 0.000 1.013 163 F HN -0.062 nan 8.300 nan 0.000 0.486 164 L N -0.135 121.264 121.223 0.293 0.000 2.127 164 L HA -0.247 4.093 4.340 -0.001 0.000 0.211 164 L C 2.030 179.010 176.870 0.183 0.000 1.089 164 L CA 1.339 56.310 54.840 0.219 0.000 0.757 164 L CB -0.953 41.207 42.059 0.169 0.000 0.899 164 L HN 0.109 nan 8.230 nan 0.000 0.434 165 K N -0.120 120.391 120.400 0.186 0.000 2.589 165 K HA -0.139 4.181 4.320 -0.001 0.000 0.195 165 K C 1.430 178.106 176.600 0.126 0.000 1.042 165 K CA 1.524 57.902 56.287 0.153 0.000 0.940 165 K CB -0.328 32.261 32.500 0.148 0.000 0.776 165 K HN 0.486 nan 8.250 nan 0.000 0.487 166 T N -2.202 112.423 114.554 0.119 0.000 3.252 166 T HA 0.260 4.609 4.350 -0.001 0.000 0.286 166 T C 0.051 174.738 174.700 -0.021 0.000 1.013 166 T CA -0.533 61.585 62.100 0.031 0.000 0.914 166 T CB -0.045 68.776 68.868 -0.078 0.000 1.131 166 T HN -0.082 nan 8.240 nan 0.000 0.529 167 L N 2.739 123.993 121.223 0.053 0.000 2.278 167 L HA 0.464 4.804 4.340 -0.001 0.000 0.287 167 L C -2.196 174.734 176.870 0.100 0.000 1.072 167 L CA -2.285 52.593 54.840 0.064 0.000 0.819 167 L CB 0.743 42.858 42.059 0.093 0.000 1.176 167 L HN 0.051 nan 8.230 nan 0.000 0.435 168 P HA -0.064 nan 4.420 nan 0.000 0.269 168 P C 0.618 178.025 177.300 0.179 0.000 1.211 168 P CA 0.028 63.210 63.100 0.136 0.000 0.781 168 P CB 0.529 32.303 31.700 0.122 0.000 0.877 169 F N 1.534 121.486 119.950 0.004 0.000 2.126 169 F HA -0.259 4.268 4.527 -0.001 0.000 0.299 169 F C 2.361 178.156 175.800 -0.008 0.000 1.096 169 F CA 1.411 59.394 58.000 -0.029 0.000 1.255 169 F CB 0.025 38.992 39.000 -0.056 0.000 0.997 169 F HN 0.277 nan 8.300 nan 0.000 0.479 170 K N -0.241 120.221 120.400 0.103 0.000 2.144 170 K HA -0.279 4.041 4.320 -0.001 0.000 0.209 170 K C 1.830 178.453 176.600 0.038 0.000 1.047 170 K CA 1.903 58.223 56.287 0.055 0.000 0.927 170 K CB -0.058 32.479 32.500 0.062 0.000 0.716 170 K HN 0.332 nan 8.250 nan 0.000 0.454 171 Q N -0.240 119.584 119.800 0.040 0.000 2.376 171 Q HA 0.055 4.395 4.340 -0.001 0.000 0.206 171 Q C 2.102 178.116 176.000 0.022 0.000 0.921 171 Q CA 0.566 56.402 55.803 0.055 0.000 0.911 171 Q CB 0.216 29.003 28.738 0.081 0.000 1.032 171 Q HN 0.436 nan 8.270 nan 0.000 0.510 172 I N 0.454 120.991 120.570 -0.054 0.000 2.202 172 I HA -0.241 3.929 4.170 -0.001 0.000 0.242 172 I C 2.225 178.200 176.117 -0.237 0.000 1.091 172 I CA 0.924 62.158 61.300 -0.111 0.000 1.368 172 I CB -0.300 37.636 38.000 -0.106 0.000 1.058 172 I HN 0.114 nan 8.210 nan 0.000 0.410 173 L N -0.018 120.892 121.223 -0.521 0.000 2.042 173 L HA -0.245 4.094 4.340 -0.001 0.000 0.210 173 L C 2.796 179.626 176.870 -0.068 0.000 1.076 173 L CA 1.341 55.804 54.840 -0.627 0.000 0.749 173 L CB -0.557 40.830 42.059 -1.119 0.000 0.893 173 L HN 0.267 nan 8.230 nan 0.000 0.432 174 S N -0.018 115.749 115.700 0.110 0.000 2.365 174 S HA -0.195 4.275 4.470 -0.001 0.000 0.221 174 S C 2.001 176.717 174.600 0.192 0.000 1.037 174 S CA 1.745 60.100 58.200 0.259 0.000 1.060 174 S CB -0.621 62.702 63.200 0.204 0.000 0.974 174 S HN 0.539 nan 8.310 nan 0.000 0.427 175 G N -0.497 108.394 108.800 0.151 0.000 2.459 175 G HA2 -0.266 3.694 3.960 -0.001 0.000 0.217 175 G HA3 -0.266 3.694 3.960 -0.001 0.000 0.217 175 G C 1.313 176.302 174.900 0.147 0.000 1.183 175 G CA 1.117 46.315 45.100 0.163 0.000 0.776 175 G HN 0.662 nan 8.290 nan 0.000 0.552 176 Y N 2.054 122.345 120.300 -0.015 0.000 2.132 176 Y HA -0.236 4.314 4.550 -0.001 0.000 0.280 176 Y C 2.945 178.873 175.900 0.047 0.000 1.193 176 Y CA 1.800 59.873 58.100 -0.046 0.000 1.157 176 Y CB -0.289 38.077 38.460 -0.157 0.000 0.966 176 Y HN 0.280 nan 8.280 nan 0.000 0.511 177 A N 0.123 122.985 122.820 0.070 0.000 1.997 177 A HA -0.254 4.066 4.320 -0.001 0.000 0.221 177 A C 2.059 179.602 177.584 -0.067 0.000 1.172 177 A CA 2.138 54.160 52.037 -0.024 0.000 0.645 177 A CB -0.533 18.457 19.000 -0.017 0.000 0.813 177 A HN 0.604 nan 8.150 nan 0.000 0.454 178 E N -0.572 119.606 120.200 -0.036 0.000 2.086 178 E HA -0.033 4.316 4.350 -0.001 0.000 0.190 178 E C 2.229 178.738 176.600 -0.151 0.000 0.975 178 E CA 1.058 57.415 56.400 -0.072 0.000 0.813 178 E CB -0.595 29.179 29.700 0.123 0.000 0.768 178 E HN 0.396 nan 8.360 nan 0.000 0.457 179 V N 1.019 120.881 119.914 -0.087 0.000 2.392 179 V HA -0.270 3.849 4.120 -0.001 0.000 0.249 179 V C 2.221 178.267 176.094 -0.080 0.000 1.059 179 V CA 1.827 64.065 62.300 -0.104 0.000 1.051 179 V CB -0.638 31.044 31.823 -0.236 0.000 0.658 179 V HN 0.267 nan 8.190 nan 0.000 0.455 180 Y N 0.789 120.813 120.300 -0.460 0.000 2.220 180 Y HA -0.180 4.370 4.550 -0.001 0.000 0.291 180 Y C 2.681 178.533 175.900 -0.079 0.000 1.129 180 Y CA 2.101 60.014 58.100 -0.312 0.000 1.161 180 Y CB -0.026 38.155 38.460 -0.465 0.000 0.997 180 Y HN 0.111 nan 8.280 nan 0.000 0.522 181 K N -0.475 119.859 120.400 -0.109 0.000 2.044 181 K HA -0.279 4.041 4.320 -0.001 0.000 0.210 181 K C 1.754 178.338 176.600 -0.026 0.000 1.049 181 K CA 2.266 58.481 56.287 -0.121 0.000 0.927 181 K CB -0.473 31.970 32.500 -0.094 0.000 0.713 181 K HN 0.575 nan 8.250 nan 0.000 0.443 182 H N -0.707 118.390 119.070 0.045 0.000 2.353 182 H HA -0.109 4.447 4.556 -0.001 0.000 0.300 182 H C 2.105 177.467 175.328 0.056 0.000 1.090 182 H CA 0.792 56.888 56.048 0.081 0.000 1.327 182 H CB 0.011 29.878 29.762 0.174 0.000 1.383 182 H HN 0.401 nan 8.280 nan 0.000 0.508 183 A N 1.270 124.185 122.820 0.159 0.000 1.883 183 A HA -0.166 4.153 4.320 -0.001 0.000 0.217 183 A C 2.389 180.015 177.584 0.069 0.000 1.186 183 A CA 1.287 53.398 52.037 0.123 0.000 0.624 183 A CB -0.859 18.210 19.000 0.115 0.000 0.822 183 A HN 0.302 nan 8.150 nan 0.000 0.444 184 L N -0.636 120.546 121.223 -0.069 0.000 2.043 184 L HA -0.167 4.173 4.340 -0.001 0.000 0.212 184 L C 1.539 178.461 176.870 0.086 0.000 1.075 184 L CA 0.683 55.524 54.840 0.002 0.000 0.752 184 L CB -0.497 41.457 42.059 -0.176 0.000 0.891 184 L HN 0.293 nan 8.230 nan 0.000 0.432 185 L N 0.001 121.263 121.223 0.064 0.000 2.693 185 L HA 0.000 4.340 4.340 -0.001 0.000 0.242 185 L C 0.825 177.747 176.870 0.085 0.000 1.157 185 L CA 1.022 55.898 54.840 0.061 0.000 0.929 185 L CB -1.268 40.843 42.059 0.086 0.000 1.103 185 L HN 0.338 nan 8.230 nan 0.000 0.430 186 N N -0.020 118.751 118.700 0.119 0.000 2.365 186 N HA 0.207 4.947 4.740 -0.001 0.000 0.257 186 N C 0.912 176.492 175.510 0.117 0.000 1.287 186 N CA 0.662 53.773 53.050 0.101 0.000 0.882 186 N CB 1.601 40.144 38.487 0.094 0.000 1.250 186 N HN 0.328 nan 8.380 nan 0.000 0.507 187 G N 1.472 110.400 108.800 0.214 0.000 2.692 187 G HA2 -0.317 3.643 3.960 -0.001 0.000 0.248 187 G HA3 -0.317 3.643 3.960 -0.001 0.000 0.248 187 G C 0.683 175.583 174.900 0.001 0.000 1.340 187 G CA 0.066 45.330 45.100 0.274 0.000 0.896 187 G HN 0.314 nan 8.290 nan 0.000 0.570 188 E N -0.538 119.319 120.200 -0.571 0.000 2.017 188 E HA -0.150 4.199 4.350 -0.001 0.000 0.193 188 E C 2.829 179.260 176.600 -0.281 0.000 0.997 188 E CA 1.599 57.511 56.400 -0.813 0.000 0.804 188 E CB -0.342 28.884 29.700 -0.790 0.000 0.757 188 E HN 0.637 nan 8.360 nan 0.000 0.448 189 S N 0.209 115.809 115.700 -0.167 0.000 2.457 189 S HA -0.371 4.099 4.470 -0.001 0.000 0.269 189 S C 1.928 176.528 174.600 0.001 0.000 1.139 189 S CA 2.199 60.361 58.200 -0.064 0.000 1.176 189 S CB -0.340 62.841 63.200 -0.033 0.000 1.088 189 S HN 0.402 nan 8.310 nan 0.000 0.443 190 A N -0.689 122.154 122.820 0.038 0.000 1.984 190 A HA 0.149 4.468 4.320 -0.001 0.000 0.214 190 A C 2.322 180.012 177.584 0.175 0.000 1.173 190 A CA 1.599 53.713 52.037 0.128 0.000 0.673 190 A CB -1.110 17.972 19.000 0.138 0.000 0.830 190 A HN 0.608 nan 8.150 nan 0.000 0.453 191 T N 0.739 115.363 114.554 0.118 0.000 2.588 191 T HA -0.182 4.167 4.350 -0.001 0.000 0.261 191 T C 1.938 176.762 174.700 0.207 0.000 1.069 191 T CA 1.754 63.962 62.100 0.181 0.000 1.172 191 T CB -0.384 68.629 68.868 0.241 0.000 0.863 191 T HN 0.590 nan 8.240 nan 0.000 0.408 192 Q N 0.548 120.395 119.800 0.079 0.000 2.437 192 Q HA -0.103 4.237 4.340 -0.001 0.000 0.210 192 Q C 1.907 177.954 176.000 0.079 0.000 0.972 192 Q CA 1.061 56.896 55.803 0.054 0.000 0.903 192 Q CB -0.199 28.506 28.738 -0.055 0.000 0.967 192 Q HN 0.553 nan 8.270 nan 0.000 0.486 193 D N 1.242 121.714 120.400 0.119 0.000 2.110 193 D HA -0.118 4.522 4.640 -0.001 0.000 0.202 193 D C 1.723 178.160 176.300 0.228 0.000 0.975 193 D CA 0.634 54.731 54.000 0.162 0.000 0.839 193 D CB -0.049 40.862 40.800 0.184 0.000 0.996 193 D HN 0.193 nan 8.370 nan 0.000 0.464 194 I N 0.281 121.026 120.570 0.292 0.000 2.252 194 I HA -0.198 3.971 4.170 -0.001 0.000 0.245 194 I C 1.880 178.153 176.117 0.261 0.000 1.102 194 I CA 1.208 62.602 61.300 0.158 0.000 1.385 194 I CB -0.102 38.086 38.000 0.314 0.000 1.064 194 I HN 0.100 nan 8.210 nan 0.000 0.414 195 E N 0.171 120.549 120.200 0.297 0.000 2.118 195 E HA -0.298 4.051 4.350 -0.001 0.000 0.195 195 E C 1.943 178.585 176.600 0.071 0.000 0.992 195 E CA 1.252 57.736 56.400 0.141 0.000 0.804 195 E CB -0.140 29.505 29.700 -0.093 0.000 0.741 195 E HN 0.659 nan 8.360 nan 0.000 0.458 196 Q N -0.816 119.028 119.800 0.072 0.000 2.482 196 Q HA -0.103 4.237 4.340 -0.001 0.000 0.209 196 Q C 1.413 177.439 176.000 0.042 0.000 0.961 196 Q CA 0.573 56.402 55.803 0.044 0.000 0.945 196 Q CB 0.117 28.881 28.738 0.043 0.000 1.012 196 Q HN 0.332 nan 8.270 nan 0.000 0.515 197 H N -0.760 118.254 119.070 -0.095 0.000 2.315 197 H HA 0.082 4.637 4.556 -0.001 0.000 0.318 197 H C -0.267 174.878 175.328 -0.305 0.000 1.068 197 H CA 0.453 56.329 56.048 -0.286 0.000 1.465 197 H CB 0.335 29.748 29.762 -0.583 0.000 1.475 197 H HN -0.012 nan 8.280 nan 0.000 0.597 198 F N 2.809 122.807 119.950 0.078 0.000 2.605 198 F HA 0.219 4.745 4.527 -0.000 0.000 0.352 198 F C 1.093 176.974 175.800 0.134 0.000 1.236 198 F CA -0.312 57.697 58.000 0.014 0.000 1.267 198 F CB 0.261 39.243 39.000 -0.030 0.000 1.632 198 F HN 0.352 nan 8.300 nan 0.000 0.639 199 K N -0.357 120.154 120.400 0.186 0.000 2.374 199 K HA 0.215 4.535 4.320 -0.001 0.000 0.196 199 K C -0.825 175.884 176.600 0.181 0.000 1.023 199 K CA 0.049 56.457 56.287 0.200 0.000 1.103 199 K CB 0.020 32.562 32.500 0.071 0.000 0.848 199 K HN 0.477 nan 8.250 nan 0.000 0.528 200 D N -1.278 119.203 120.400 0.134 0.000 2.623 200 D HA 0.078 4.717 4.640 -0.001 0.000 0.241 200 D C 0.205 176.541 176.300 0.060 0.000 1.241 200 D CA -1.030 53.021 54.000 0.084 0.000 0.788 200 D CB 1.275 42.101 40.800 0.044 0.000 1.413 200 D HN -0.084 nan 8.370 nan 0.000 0.429 201 R N 0.111 120.636 120.500 0.042 0.000 2.103 201 R HA -0.234 4.106 4.340 -0.001 0.000 0.242 201 R C 1.554 177.820 176.300 -0.057 0.000 1.142 201 R CA 1.600 57.724 56.100 0.040 0.000 0.960 201 R CB -0.116 30.163 30.300 -0.034 0.000 0.858 201 R HN 0.613 nan 8.270 nan 0.000 0.439 202 E N 1.018 121.180 120.200 -0.062 0.000 2.007 202 E HA -0.239 4.111 4.350 -0.001 0.000 0.203 202 E C 2.009 178.596 176.600 -0.020 0.000 1.020 202 E CA 2.179 58.537 56.400 -0.070 0.000 0.845 202 E CB -0.379 29.293 29.700 -0.047 0.000 0.779 202 E HN 0.470 nan 8.360 nan 0.000 0.466 203 I N 1.225 121.804 120.570 0.014 0.000 2.194 203 I HA -0.314 3.856 4.170 -0.001 0.000 0.246 203 I C 2.793 179.029 176.117 0.198 0.000 1.093 203 I CA 0.837 62.168 61.300 0.052 0.000 1.355 203 I CB -0.365 37.624 38.000 -0.018 0.000 1.046 203 I HN 0.200 nan 8.210 nan 0.000 0.413 204 L N 0.479 121.819 121.223 0.194 0.000 1.948 204 L HA -0.297 4.042 4.340 -0.001 0.000 0.212 204 L C 2.763 179.718 176.870 0.142 0.000 1.074 204 L CA 1.780 56.684 54.840 0.107 0.000 0.753 204 L CB -0.527 41.490 42.059 -0.070 0.000 0.888 204 L HN 0.322 nan 8.230 nan 0.000 0.432 205 Q N -0.359 119.569 119.800 0.213 0.000 2.290 205 Q HA -0.275 4.064 4.340 -0.001 0.000 0.211 205 Q C 1.907 177.955 176.000 0.080 0.000 0.991 205 Q CA 2.161 58.043 55.803 0.132 0.000 0.893 205 Q CB -0.120 28.390 28.738 -0.379 0.000 0.913 205 Q HN 0.692 nan 8.270 nan 0.000 0.428 206 S N -0.845 114.905 115.700 0.083 0.000 2.522 206 S HA -0.007 4.462 4.470 -0.001 0.000 0.227 206 S C 1.227 175.917 174.600 0.150 0.000 0.986 206 S CA 0.670 58.925 58.200 0.092 0.000 0.929 206 S CB -0.155 63.089 63.200 0.074 0.000 0.769 206 S HN 0.582 nan 8.310 nan 0.000 0.529 207 L N -0.247 121.096 121.223 0.200 0.000 4.988 207 L HA -0.208 4.132 4.340 -0.001 0.000 0.439 207 L C 0.407 177.483 176.870 0.344 0.000 1.080 207 L CA 0.677 55.661 54.840 0.240 0.000 1.018 207 L CB -2.317 39.852 42.059 0.182 0.000 1.945 207 L HN 0.476 nan 8.230 nan 0.000 0.782 208 N N 1.669 120.570 118.700 0.335 0.000 2.440 208 N HA 0.186 4.926 4.740 -0.001 0.000 0.265 208 N C 1.233 177.045 175.510 0.503 0.000 1.239 208 N CA 1.625 54.863 53.050 0.313 0.000 0.909 208 N CB 0.872 39.467 38.487 0.180 0.000 1.066 208 N HN 0.427 nan 8.380 nan 0.000 0.474 209 G N 3.682 112.723 108.800 0.401 0.000 2.176 209 G HA2 -0.292 3.668 3.960 -0.001 0.000 0.252 209 G HA3 -0.292 3.668 3.960 -0.001 0.000 0.252 209 G C 0.780 176.009 174.900 0.548 0.000 1.024 209 G CA 0.587 45.906 45.100 0.365 0.000 0.755 209 G HN 0.615 nan 8.290 nan 0.000 0.507 210 M N 0.073 120.021 119.600 0.579 0.000 2.388 210 M HA 0.216 4.695 4.480 -0.001 0.000 0.265 210 M C 1.825 178.338 176.300 0.356 0.000 1.088 210 M CA 1.830 57.478 55.300 0.580 0.000 1.134 210 M CB -0.168 32.650 32.600 0.362 0.000 1.384 210 M HN 0.135 nan 8.290 nan 0.000 0.447 211 D N 0.606 121.164 120.400 0.264 0.000 2.103 211 D HA -0.245 4.395 4.640 -0.001 0.000 0.190 211 D C 1.817 178.183 176.300 0.109 0.000 0.997 211 D CA 1.656 55.750 54.000 0.157 0.000 0.833 211 D CB -0.430 40.480 40.800 0.184 0.000 0.961 211 D HN 0.440 nan 8.370 nan 0.000 0.447 212 K N -0.297 120.149 120.400 0.076 0.000 2.001 212 K HA -0.223 4.097 4.320 -0.001 0.000 0.214 212 K C 2.302 178.799 176.600 -0.172 0.000 1.050 212 K CA 1.423 57.644 56.287 -0.110 0.000 0.934 212 K CB -0.351 31.974 32.500 -0.292 0.000 0.718 212 K HN 0.185 nan 8.250 nan 0.000 0.443 213 Y N 0.755 121.140 120.300 0.141 0.000 2.242 213 Y HA -0.124 4.425 4.550 -0.001 0.000 0.291 213 Y C 2.184 178.174 175.900 0.151 0.000 1.137 213 Y CA 1.127 59.340 58.100 0.188 0.000 1.181 213 Y CB -0.119 38.554 38.460 0.354 0.000 0.989 213 Y HN 0.077 nan 8.280 nan 0.000 0.527 214 I N -0.464 120.242 120.570 0.226 0.000 2.113 214 I HA -0.348 3.822 4.170 -0.001 0.000 0.238 214 I C 2.635 178.880 176.117 0.213 0.000 1.070 214 I CA 1.196 62.571 61.300 0.125 0.000 1.332 214 I CB -0.709 37.342 38.000 0.085 0.000 1.044 214 I HN 0.209 nan 8.210 nan 0.000 0.402 215 A N 0.530 123.433 122.820 0.138 0.000 1.971 215 A HA -0.337 3.983 4.320 -0.001 0.000 0.222 215 A C 2.232 179.879 177.584 0.106 0.000 1.182 215 A CA 2.447 54.552 52.037 0.112 0.000 0.649 215 A CB -0.538 18.491 19.000 0.049 0.000 0.818 215 A HN 0.295 nan 8.150 nan 0.000 0.458 216 K N -0.729 119.723 120.400 0.087 0.000 2.044 216 K HA 0.070 4.389 4.320 -0.001 0.000 0.204 216 K C 2.030 178.707 176.600 0.128 0.000 1.049 216 K CA 1.388 57.717 56.287 0.071 0.000 0.945 216 K CB -0.976 31.540 32.500 0.026 0.000 0.724 216 K HN 0.294 nan 8.250 nan 0.000 0.440 217 G N 1.156 110.108 108.800 0.254 0.000 2.505 217 G HA2 -0.267 3.692 3.960 -0.001 0.000 0.220 217 G HA3 -0.267 3.692 3.960 -0.001 0.000 0.220 217 G C 1.575 176.545 174.900 0.117 0.000 1.145 217 G CA 1.351 46.686 45.100 0.393 0.000 0.761 217 G HN 0.319 nan 8.290 nan 0.000 0.571 218 I N 0.010 120.734 120.570 0.257 0.000 2.133 218 I HA -0.138 4.032 4.170 -0.001 0.000 0.238 218 I C 2.693 178.793 176.117 -0.030 0.000 1.074 218 I CA 1.439 62.797 61.300 0.095 0.000 1.342 218 I CB -0.347 37.781 38.000 0.212 0.000 1.053 218 I HN 0.253 nan 8.210 nan 0.000 0.404 219 E N 0.622 120.826 120.200 0.008 0.000 2.070 219 E HA -0.264 4.085 4.350 -0.001 0.000 0.197 219 E C 2.056 178.616 176.600 -0.066 0.000 1.004 219 E CA 2.296 58.679 56.400 -0.029 0.000 0.805 219 E CB -0.016 29.678 29.700 -0.011 0.000 0.744 219 E HN 0.437 nan 8.360 nan 0.000 0.451 220 T N 1.034 115.542 114.554 -0.076 0.000 2.597 220 T HA -0.257 4.093 4.350 -0.001 0.000 0.267 220 T C 1.858 176.472 174.700 -0.143 0.000 1.053 220 T CA 2.079 64.121 62.100 -0.096 0.000 1.165 220 T CB -0.303 68.505 68.868 -0.100 0.000 0.863 220 T HN 0.234 nan 8.240 nan 0.000 0.427 221 K N 0.602 120.838 120.400 -0.273 0.000 2.002 221 K HA -0.104 4.216 4.320 -0.001 0.000 0.209 221 K C 2.370 178.906 176.600 -0.106 0.000 1.048 221 K CA 1.366 57.528 56.287 -0.210 0.000 0.930 221 K CB -0.498 31.834 32.500 -0.280 0.000 0.714 221 K HN 0.206 nan 8.250 nan 0.000 0.438 222 L N 1.931 123.093 121.223 -0.101 0.000 2.123 222 L HA -0.300 4.040 4.340 -0.001 0.000 0.217 222 L C 1.395 178.192 176.870 -0.123 0.000 1.081 222 L CA 2.218 57.000 54.840 -0.097 0.000 0.772 222 L CB -0.478 41.524 42.059 -0.095 0.000 0.890 222 L HN 0.320 nan 8.230 nan 0.000 0.437 223 D N -0.551 119.787 120.400 -0.103 0.000 2.120 223 D HA -0.103 4.536 4.640 -0.001 0.000 0.202 223 D C 2.333 178.579 176.300 -0.091 0.000 0.972 223 D CA 1.410 55.349 54.000 -0.102 0.000 0.837 223 D CB -0.100 40.659 40.800 -0.067 0.000 0.989 223 D HN 0.323 nan 8.370 nan 0.000 0.469 224 I N 1.778 122.315 120.570 -0.055 0.000 2.099 224 I HA -0.216 3.953 4.170 -0.001 0.000 0.239 224 I C 2.856 178.945 176.117 -0.046 0.000 1.066 224 I CA 0.937 62.220 61.300 -0.029 0.000 1.324 224 I CB -1.525 36.484 38.000 0.014 0.000 1.037 224 I HN -0.039 nan 8.210 nan 0.000 0.401 225 V N -0.325 119.573 119.914 -0.027 0.000 2.252 225 V HA -0.228 3.891 4.120 -0.001 0.000 0.249 225 V C 2.503 178.559 176.094 -0.063 0.000 1.056 225 V CA 1.812 64.127 62.300 0.025 0.000 1.022 225 V CB -1.638 30.244 31.823 0.098 0.000 0.641 225 V HN 0.197 nan 8.190 nan 0.000 0.445 226 V N 0.772 120.518 119.914 -0.280 0.000 2.660 226 V HA -0.178 3.941 4.120 -0.001 0.000 0.257 226 V C 2.632 178.433 176.094 -0.489 0.000 1.088 226 V CA 2.038 63.888 62.300 -0.751 0.000 1.106 226 V CB -1.458 30.001 31.823 -0.607 0.000 0.686 226 V HN 0.779 nan 8.190 nan 0.000 0.481 227 A N 0.144 122.832 122.820 -0.221 0.000 2.353 227 A HA 0.019 4.339 4.320 -0.001 0.000 0.218 227 A C 1.149 178.693 177.584 -0.065 0.000 1.760 227 A CA 0.662 52.622 52.037 -0.129 0.000 0.638 227 A CB -0.516 18.429 19.000 -0.092 0.000 1.280 227 A HN 0.445 nan 8.150 nan 0.000 0.511 228 D N -0.049 120.316 120.400 -0.058 0.000 2.508 228 D HA 0.184 4.824 4.640 -0.001 0.000 0.224 228 D C 0.907 177.200 176.300 -0.012 0.000 1.171 228 D CA 0.123 54.091 54.000 -0.053 0.000 1.006 228 D CB 0.223 40.965 40.800 -0.097 0.000 1.073 228 D HN 0.477 nan 8.370 nan 0.000 0.513 229 E N 2.107 122.330 120.200 0.038 0.000 2.047 229 E HA -0.180 4.170 4.350 -0.001 0.000 0.191 229 E C 0.818 177.346 176.600 -0.120 0.000 0.987 229 E CA 0.799 57.254 56.400 0.092 0.000 0.799 229 E CB 0.284 30.116 29.700 0.219 0.000 0.752 229 E HN 0.095 nan 8.360 nan 0.000 0.449 230 K N 1.186 121.406 120.400 -0.300 0.000 2.627 230 K HA 0.037 4.357 4.320 -0.001 0.000 0.212 230 K C -0.711 175.708 176.600 -0.302 0.000 1.041 230 K CA 0.166 56.067 56.287 -0.643 0.000 1.205 230 K CB -0.069 32.098 32.500 -0.554 0.000 0.936 230 K HN 0.188 nan 8.250 nan 0.000 0.489 231 E N 0.815 120.952 120.200 -0.106 0.000 2.273 231 E HA -0.307 4.042 4.350 -0.001 0.000 0.177 231 E C -0.044 176.513 176.600 -0.070 0.000 1.511 231 E CA 0.088 56.468 56.400 -0.033 0.000 0.675 231 E CB -0.271 29.478 29.700 0.081 0.000 1.094 231 E HN 0.260 nan 8.360 nan 0.000 0.348 232 Q N -0.891 118.849 119.800 -0.099 0.000 2.378 232 Q HA 0.188 4.528 4.340 -0.001 0.000 0.229 232 Q C 1.152 177.086 176.000 -0.110 0.000 0.882 232 Q CA 1.122 56.870 55.803 -0.092 0.000 0.936 232 Q CB 1.347 30.032 28.738 -0.088 0.000 1.092 232 Q HN 0.489 nan 8.270 nan 0.000 0.535 233 G N 0.099 108.806 108.800 -0.154 0.000 2.573 233 G HA2 0.132 4.092 3.960 -0.001 0.000 0.178 233 G HA3 0.132 4.092 3.960 -0.001 0.000 0.178 233 G C 1.025 175.662 174.900 -0.438 0.000 1.706 233 G CA 0.443 45.409 45.100 -0.224 0.000 0.760 233 G HN 0.087 nan 8.290 nan 0.000 0.778 234 V N -0.262 119.371 119.914 -0.469 0.000 2.515 234 V HA 0.058 4.177 4.120 -0.001 0.000 0.250 234 V C 2.462 178.244 176.094 -0.520 0.000 1.058 234 V CA 2.226 64.057 62.300 -0.781 0.000 1.064 234 V CB -0.719 30.915 31.823 -0.315 0.000 0.675 234 V HN 0.352 nan 8.190 nan 0.000 0.461 235 R N 0.779 121.134 120.500 -0.241 0.000 2.303 235 R HA -0.096 4.244 4.340 -0.001 0.000 0.225 235 R C 2.172 178.417 176.300 -0.091 0.000 1.114 235 R CA 1.272 57.316 56.100 -0.093 0.000 1.007 235 R CB -0.370 29.919 30.300 -0.018 0.000 0.861 235 R HN 0.566 nan 8.270 nan 0.000 0.471 236 K N -0.689 119.585 120.400 -0.209 0.000 2.365 236 K HA -0.084 4.236 4.320 -0.001 0.000 0.199 236 K C 1.186 177.796 176.600 0.016 0.000 1.045 236 K CA 0.710 56.927 56.287 -0.117 0.000 0.962 236 K CB 0.037 32.445 32.500 -0.153 0.000 0.759 236 K HN 0.141 nan 8.250 nan 0.000 0.469 237 F N 1.012 120.962 119.950 0.000 0.000 2.163 237 F HA -0.067 4.460 4.527 -0.001 0.000 0.297 237 F C 1.865 177.655 175.800 -0.016 0.000 1.094 237 F CA 0.619 58.618 58.000 -0.002 0.000 1.290 237 F CB -0.893 38.111 39.000 0.007 0.000 1.017 237 F HN -0.091 nan 8.300 nan 0.000 0.483 238 L N 0.056 121.384 121.223 0.176 0.000 2.450 238 L HA -0.233 4.106 4.340 -0.001 0.000 0.225 238 L C 1.225 178.013 176.870 -0.136 0.000 1.145 238 L CA 0.908 55.794 54.840 0.076 0.000 0.801 238 L CB -0.614 41.488 42.059 0.071 0.000 0.924 238 L HN 0.148 nan 8.230 nan 0.000 0.447 239 N N 0.677 119.294 118.700 -0.138 0.000 2.410 239 N HA 0.053 4.793 4.740 -0.001 0.000 0.231 239 N C 0.027 175.509 175.510 -0.047 0.000 1.172 239 N CA -0.063 52.793 53.050 -0.323 0.000 0.849 239 N CB 0.177 38.607 38.487 -0.096 0.000 1.116 239 N HN 0.126 nan 8.380 nan 0.000 0.485 240 L N 0.552 121.810 121.223 0.058 0.000 2.500 240 L HA 0.182 4.522 4.340 -0.001 0.000 0.272 240 L C 1.305 178.292 176.870 0.195 0.000 1.149 240 L CA 0.711 55.616 54.840 0.108 0.000 0.897 240 L CB -0.032 42.041 42.059 0.022 0.000 1.178 240 L HN 0.420 nan 8.230 nan 0.000 0.473 241 G N 3.086 111.933 108.800 0.078 0.000 2.168 241 G HA2 -0.362 3.598 3.960 -0.001 0.000 0.263 241 G HA3 -0.362 3.598 3.960 -0.001 0.000 0.263 241 G C 0.782 175.663 174.900 -0.033 0.000 0.977 241 G CA 0.875 45.975 45.100 0.001 0.000 0.659 241 G HN 0.821 nan 8.290 nan 0.000 0.533 242 H N -0.068 118.913 119.070 -0.147 0.000 2.497 242 H HA 0.140 4.695 4.556 -0.001 0.000 0.282 242 H C 2.737 177.988 175.328 -0.128 0.000 1.003 242 H CA 1.632 57.480 56.048 -0.333 0.000 1.307 242 H CB -0.266 29.132 29.762 -0.606 0.000 1.437 242 H HN 0.406 nan 8.280 nan 0.000 0.544 243 T N 0.248 114.890 114.554 0.147 0.000 2.653 243 T HA -0.250 4.099 4.350 -0.001 0.000 0.268 243 T C 1.718 176.508 174.700 0.151 0.000 1.035 243 T CA 1.720 63.922 62.100 0.170 0.000 1.154 243 T CB -0.435 68.546 68.868 0.189 0.000 0.862 243 T HN 0.323 nan 8.240 nan 0.000 0.441 244 F N 1.163 121.096 119.950 -0.028 0.000 2.582 244 F HA 0.361 4.888 4.527 -0.000 0.000 0.290 244 F C 2.232 177.937 175.800 -0.159 0.000 1.115 244 F CA 0.246 58.155 58.000 -0.151 0.000 1.445 244 F CB -0.301 38.554 39.000 -0.242 0.000 1.126 244 F HN 0.164 nan 8.300 nan 0.000 0.574 245 G N -0.377 108.403 108.800 -0.033 0.000 2.556 245 G HA2 -0.260 3.700 3.960 -0.001 0.000 0.215 245 G HA3 -0.260 3.700 3.960 -0.001 0.000 0.215 245 G C 1.241 176.070 174.900 -0.119 0.000 1.258 245 G CA 1.155 46.147 45.100 -0.181 0.000 0.811 245 G HN 0.488 nan 8.290 nan 0.000 0.557 246 H N 0.693 119.726 119.070 -0.061 0.000 2.414 246 H HA -0.238 4.317 4.556 -0.001 0.000 0.290 246 H C 2.816 178.133 175.328 -0.018 0.000 1.125 246 H CA 0.961 57.019 56.048 0.016 0.000 1.207 246 H CB 0.091 29.886 29.762 0.055 0.000 1.356 246 H HN 0.426 nan 8.280 nan 0.000 0.494 247 A N 0.274 123.098 122.820 0.008 0.000 1.823 247 A HA -0.117 4.202 4.320 -0.001 0.000 0.214 247 A C 2.593 180.098 177.584 -0.131 0.000 1.225 247 A CA 1.411 53.377 52.037 -0.118 0.000 0.604 247 A CB -0.927 17.883 19.000 -0.316 0.000 0.878 247 A HN 0.193 nan 8.150 nan 0.000 0.450 248 V N 1.026 120.725 119.914 -0.358 0.000 2.511 248 V HA -0.332 3.787 4.120 -0.001 0.000 0.257 248 V C 2.463 178.490 176.094 -0.112 0.000 1.088 248 V CA 2.581 64.665 62.300 -0.361 0.000 1.098 248 V CB -1.044 30.488 31.823 -0.485 0.000 0.674 248 V HN 0.797 nan 8.190 nan 0.000 0.470 249 E N -0.136 120.064 120.200 0.000 0.000 2.004 249 E HA -0.256 4.093 4.350 -0.001 0.000 0.192 249 E C 2.235 178.943 176.600 0.180 0.000 0.987 249 E CA 1.206 57.670 56.400 0.106 0.000 0.822 249 E CB -0.404 29.391 29.700 0.158 0.000 0.779 249 E HN 0.558 nan 8.360 nan 0.000 0.458 250 Y N -0.492 119.862 120.300 0.090 0.000 2.538 250 Y HA -0.235 4.315 4.550 -0.001 0.000 0.287 250 Y C 1.398 177.383 175.900 0.142 0.000 1.157 250 Y CA 1.536 59.689 58.100 0.089 0.000 1.338 250 Y CB -0.044 38.454 38.460 0.063 0.000 0.970 250 Y HN 0.306 nan 8.280 nan 0.000 0.564 251 Y N -1.810 118.536 120.300 0.077 0.000 2.467 251 Y HA 0.181 4.731 4.550 -0.001 0.000 0.250 251 Y C 1.228 177.268 175.900 0.233 0.000 1.155 251 Y CA 0.568 58.715 58.100 0.078 0.000 1.249 251 Y CB 0.086 38.572 38.460 0.042 0.000 1.146 251 Y HN 0.229 nan 8.280 nan 0.000 0.524 252 H N -1.674 117.365 119.070 -0.052 0.000 3.540 252 H HA 0.157 4.713 4.556 -0.001 0.000 0.259 252 H C 0.183 175.463 175.328 -0.081 0.000 1.197 252 H CA -0.208 55.783 56.048 -0.096 0.000 1.136 252 H CB 0.728 30.479 29.762 -0.019 0.000 1.605 252 H HN -0.129 nan 8.280 nan 0.000 0.657 253 K N 1.563 121.987 120.400 0.041 0.000 3.100 253 K HA -0.183 4.137 4.320 -0.001 0.000 0.261 253 K C -0.367 176.234 176.600 0.002 0.000 0.920 253 K CA 0.388 56.670 56.287 -0.008 0.000 0.683 253 K CB -1.632 30.823 32.500 -0.076 0.000 1.349 253 K HN 0.449 nan 8.250 nan 0.000 0.473 254 I N -1.464 119.127 120.570 0.036 0.000 3.110 254 I HA 0.357 4.526 4.170 -0.001 0.000 0.314 254 I C -1.740 174.341 176.117 -0.061 0.000 1.020 254 I CA -2.883 58.402 61.300 -0.025 0.000 1.169 254 I CB 0.436 38.464 38.000 0.046 0.000 1.437 254 I HN -0.183 nan 8.210 nan 0.000 0.595 255 P HA 0.053 nan 4.420 nan 0.000 0.271 255 P C 0.153 177.506 177.300 0.088 0.000 1.216 255 P CA 0.113 63.142 63.100 -0.119 0.000 0.776 255 P CB 0.434 31.936 31.700 -0.331 0.000 0.881 256 H N 2.985 122.080 119.070 0.043 0.000 2.260 256 H HA -0.248 4.308 4.556 -0.001 0.000 0.288 256 H C 2.138 177.507 175.328 0.068 0.000 1.094 256 H CA 2.922 59.007 56.048 0.061 0.000 1.197 256 H CB -0.898 28.905 29.762 0.070 0.000 1.346 256 H HN 0.586 nan 8.280 nan 0.000 0.486 257 G N -1.265 107.639 108.800 0.172 0.000 2.469 257 G HA2 -0.355 3.605 3.960 -0.001 0.000 0.219 257 G HA3 -0.355 3.605 3.960 -0.001 0.000 0.219 257 G C 1.356 176.326 174.900 0.117 0.000 1.150 257 G CA 1.435 46.601 45.100 0.110 0.000 0.763 257 G HN 0.519 nan 8.290 nan 0.000 0.561 258 H N 0.875 119.978 119.070 0.055 0.000 2.319 258 H HA 0.051 4.606 4.556 -0.000 0.000 0.299 258 H C 2.861 178.157 175.328 -0.052 0.000 1.092 258 H CA 1.499 57.587 56.048 0.067 0.000 1.302 258 H CB -0.580 29.244 29.762 0.104 0.000 1.373 258 H HN 0.401 nan 8.280 nan 0.000 0.497 259 A N 0.348 123.202 122.820 0.058 0.000 1.898 259 A HA -0.111 4.208 4.320 -0.001 0.000 0.216 259 A C 2.664 180.152 177.584 -0.161 0.000 1.181 259 A CA 1.536 53.540 52.037 -0.055 0.000 0.620 259 A CB -0.822 18.131 19.000 -0.080 0.000 0.819 259 A HN 0.225 nan 8.150 nan 0.000 0.442 260 V N 0.194 119.929 119.914 -0.299 0.000 2.220 260 V HA -0.365 3.755 4.120 -0.001 0.000 0.246 260 V C 2.672 178.603 176.094 -0.272 0.000 1.049 260 V CA 2.205 64.251 62.300 -0.422 0.000 1.003 260 V CB -0.820 30.702 31.823 -0.501 0.000 0.634 260 V HN 0.511 nan 8.190 nan 0.000 0.444 261 M N -0.292 119.150 119.600 -0.265 0.000 2.226 261 M HA -0.230 4.250 4.480 -0.001 0.000 0.257 261 M C 2.238 178.407 176.300 -0.218 0.000 1.070 261 M CA 2.027 57.141 55.300 -0.310 0.000 1.087 261 M CB -1.524 30.727 32.600 -0.583 0.000 1.278 261 M HN 0.301 nan 8.290 nan 0.000 0.426 262 V N 0.281 120.104 119.914 -0.151 0.000 2.231 262 V HA -0.288 3.831 4.120 -0.001 0.000 0.250 262 V C 2.619 178.713 176.094 0.001 0.000 1.058 262 V CA 2.430 64.706 62.300 -0.040 0.000 1.022 262 V CB -1.961 29.897 31.823 0.058 0.000 0.640 262 V HN 0.673 nan 8.190 nan 0.000 0.445 263 G N -0.570 108.275 108.800 0.075 0.000 2.469 263 G HA2 -0.243 3.716 3.960 -0.001 0.000 0.220 263 G HA3 -0.243 3.716 3.960 -0.001 0.000 0.220 263 G C 1.545 176.415 174.900 -0.050 0.000 1.136 263 G CA 1.086 46.264 45.100 0.130 0.000 0.759 263 G HN 0.505 nan 8.290 nan 0.000 0.562 264 I N 0.313 120.786 120.570 -0.162 0.000 2.335 264 I HA -0.144 4.026 4.170 -0.001 0.000 0.251 264 I C 2.581 178.446 176.117 -0.420 0.000 1.129 264 I CA 0.882 61.996 61.300 -0.311 0.000 1.402 264 I CB -0.156 37.669 38.000 -0.291 0.000 1.069 264 I HN 0.217 nan 8.210 nan 0.000 0.424 265 I N -0.684 119.764 120.570 -0.203 0.000 2.277 265 I HA -0.291 3.879 4.170 -0.001 0.000 0.243 265 I C 2.589 178.677 176.117 -0.048 0.000 1.094 265 I CA 0.974 62.241 61.300 -0.055 0.000 1.393 265 I CB -0.436 37.564 38.000 0.001 0.000 1.078 265 I HN 0.138 nan 8.210 nan 0.000 0.417 266 Y N 2.147 122.276 120.300 -0.284 0.000 2.069 266 Y HA -0.411 4.138 4.550 -0.000 0.000 0.278 266 Y C 2.817 178.553 175.900 -0.273 0.000 1.175 266 Y CA 2.319 60.169 58.100 -0.416 0.000 1.134 266 Y CB -0.699 37.216 38.460 -0.908 0.000 0.965 266 Y HN 0.206 nan 8.280 nan 0.000 0.498 267 Q N 0.102 119.753 119.800 -0.248 0.000 2.047 267 Q HA -0.293 4.046 4.340 -0.001 0.000 0.211 267 Q C 2.347 178.211 176.000 -0.227 0.000 1.005 267 Q CA 2.654 58.289 55.803 -0.279 0.000 0.866 267 Q CB -1.123 27.438 28.738 -0.295 0.000 0.938 267 Q HN 0.661 nan 8.270 nan 0.000 0.414 268 F N 0.684 120.535 119.950 -0.165 0.000 2.043 268 F HA -0.275 4.252 4.527 -0.001 0.000 0.297 268 F C 2.639 178.288 175.800 -0.252 0.000 1.121 268 F CA 1.020 58.938 58.000 -0.137 0.000 1.199 268 F CB -0.325 38.747 39.000 0.120 0.000 0.968 268 F HN 0.084 nan 8.300 nan 0.000 0.478 269 I N -0.194 120.378 120.570 0.004 0.000 2.181 269 I HA -0.339 3.831 4.170 -0.001 0.000 0.247 269 I C 2.106 178.073 176.117 -0.250 0.000 1.081 269 I CA 1.228 62.464 61.300 -0.107 0.000 1.340 269 I CB -0.733 37.181 38.000 -0.144 0.000 1.036 269 I HN 0.014 nan 8.210 nan 0.000 0.417 270 V N 0.709 120.385 119.914 -0.398 0.000 2.719 270 V HA -0.147 3.973 4.120 -0.001 0.000 0.252 270 V C 2.652 178.483 176.094 -0.439 0.000 1.065 270 V CA 1.515 63.556 62.300 -0.432 0.000 1.086 270 V CB -0.679 30.831 31.823 -0.522 0.000 0.700 270 V HN 0.475 nan 8.190 nan 0.000 0.467 271 A N 0.932 123.528 122.820 -0.373 0.000 1.902 271 A HA -0.220 4.100 4.320 -0.001 0.000 0.217 271 A C 2.075 179.368 177.584 -0.485 0.000 1.181 271 A CA 2.090 53.874 52.037 -0.421 0.000 0.623 271 A CB -0.607 18.237 19.000 -0.260 0.000 0.818 271 A HN 0.590 nan 8.150 nan 0.000 0.443 272 N N 0.732 119.225 118.700 -0.344 0.000 2.084 272 N HA -0.094 4.646 4.740 -0.001 0.000 0.190 272 N C 1.769 177.139 175.510 -0.232 0.000 1.030 272 N CA 1.691 54.611 53.050 -0.217 0.000 0.849 272 N CB -0.753 37.658 38.487 -0.126 0.000 1.012 272 N HN 0.451 nan 8.380 nan 0.000 0.423 273 A N 0.516 123.179 122.820 -0.262 0.000 2.125 273 A HA 0.003 4.322 4.320 -0.001 0.000 0.219 273 A C 2.084 179.493 177.584 -0.292 0.000 1.156 273 A CA 0.827 52.722 52.037 -0.236 0.000 0.671 273 A CB -0.312 18.568 19.000 -0.200 0.000 0.794 273 A HN 0.180 nan 8.150 nan 0.000 0.459 274 L N -2.741 118.191 121.223 -0.484 0.000 2.471 274 L HA 0.164 4.503 4.340 -0.001 0.000 0.186 274 L C 1.473 178.089 176.870 -0.424 0.000 1.191 274 L CA 0.501 54.985 54.840 -0.592 0.000 0.835 274 L CB -0.530 40.867 42.059 -1.104 0.000 1.092 274 L HN 0.397 nan 8.230 nan 0.000 0.495 275 F N -0.027 119.883 119.950 -0.066 0.000 2.692 275 F HA 0.175 4.702 4.527 -0.001 0.000 0.303 275 F C 0.344 176.118 175.800 -0.043 0.000 1.114 275 F CA -0.647 57.325 58.000 -0.047 0.000 1.361 275 F CB -1.278 37.697 39.000 -0.041 0.000 1.063 275 F HN 0.167 nan 8.300 nan 0.000 0.550 276 D N 1.088 121.483 120.400 -0.008 0.000 2.735 276 D HA -0.208 4.431 4.640 -0.001 0.000 0.235 276 D C -0.184 176.151 176.300 0.058 0.000 1.175 276 D CA 0.430 54.429 54.000 -0.001 0.000 0.683 276 D CB -0.725 40.080 40.800 0.009 0.000 1.008 276 D HN 0.236 nan 8.370 nan 0.000 0.416 277 S N 1.080 116.819 115.700 0.065 0.000 2.600 277 S HA 0.237 4.707 4.470 -0.001 0.000 0.265 277 S C 0.706 175.403 174.600 0.162 0.000 1.325 277 S CA -0.670 57.617 58.200 0.146 0.000 1.002 277 S CB 1.099 64.363 63.200 0.107 0.000 0.921 277 S HN 0.181 nan 8.310 nan 0.000 0.554 278 K N 2.397 122.926 120.400 0.215 0.000 2.997 278 K HA 0.170 4.489 4.320 -0.001 0.000 0.249 278 K C -0.411 176.276 176.600 0.145 0.000 1.284 278 K CA 0.000 56.369 56.287 0.136 0.000 1.245 278 K CB -0.542 32.000 32.500 0.070 0.000 1.670 278 K HN 0.598 nan 8.250 nan 0.000 0.385 279 H N 1.063 120.109 119.070 -0.041 0.000 2.668 279 H HA 0.050 4.606 4.556 -0.001 0.000 0.303 279 H C -0.279 175.033 175.328 -0.026 0.000 1.074 279 H CA -0.379 55.609 56.048 -0.101 0.000 1.406 279 H CB 1.202 30.848 29.762 -0.192 0.000 1.442 279 H HN 0.174 nan 8.280 nan 0.000 0.482 280 D N 5.576 125.991 120.400 0.025 0.000 2.508 280 D HA -0.029 4.611 4.640 -0.001 0.000 0.224 280 D C 1.361 177.741 176.300 0.134 0.000 1.171 280 D CA -0.280 53.746 54.000 0.043 0.000 1.006 280 D CB -0.023 40.746 40.800 -0.052 0.000 1.073 280 D HN 0.447 nan 8.370 nan 0.000 0.513 281 I N 1.335 122.031 120.570 0.210 0.000 2.087 281 I HA -0.325 3.844 4.170 -0.001 0.000 0.240 281 I C 2.260 178.492 176.117 0.191 0.000 1.054 281 I CA 0.969 62.434 61.300 0.274 0.000 1.311 281 I CB -1.488 36.683 38.000 0.285 0.000 1.024 281 I HN 0.245 nan 8.210 nan 0.000 0.402 282 S N -0.268 115.542 115.700 0.182 0.000 2.423 282 S HA -0.291 4.179 4.470 -0.001 0.000 0.238 282 S C 1.946 176.592 174.600 0.077 0.000 1.028 282 S CA 1.897 60.182 58.200 0.141 0.000 1.000 282 S CB -0.748 62.549 63.200 0.160 0.000 0.797 282 S HN 0.650 nan 8.310 nan 0.000 0.487 283 H N 0.010 119.052 119.070 -0.047 0.000 2.363 283 H HA -0.021 4.535 4.556 -0.001 0.000 0.301 283 H C 1.672 176.925 175.328 -0.124 0.000 1.074 283 H CA 1.483 57.437 56.048 -0.156 0.000 1.354 283 H CB -0.390 29.163 29.762 -0.348 0.000 1.397 283 H HN 0.403 nan 8.280 nan 0.000 0.516 284 Y N -0.096 120.139 120.300 -0.109 0.000 2.373 284 Y HA -0.074 4.475 4.550 -0.001 0.000 0.293 284 Y C 2.351 178.207 175.900 -0.073 0.000 1.129 284 Y CA 0.548 58.606 58.100 -0.069 0.000 1.226 284 Y CB -0.072 38.492 38.460 0.174 0.000 1.000 284 Y HN 0.284 nan 8.280 nan 0.000 0.549 285 I N -0.095 120.483 120.570 0.013 0.000 2.163 285 I HA -0.316 3.853 4.170 -0.001 0.000 0.240 285 I C 2.386 178.479 176.117 -0.039 0.000 1.081 285 I CA 1.527 62.766 61.300 -0.102 0.000 1.353 285 I CB -1.304 36.529 38.000 -0.279 0.000 1.054 285 I HN 0.269 nan 8.210 nan 0.000 0.407 286 Q N 0.028 119.819 119.800 -0.015 0.000 2.226 286 Q HA -0.254 4.086 4.340 -0.001 0.000 0.204 286 Q C 2.363 178.411 176.000 0.079 0.000 0.975 286 Q CA 1.507 57.325 55.803 0.026 0.000 0.866 286 Q CB -0.290 28.466 28.738 0.031 0.000 0.915 286 Q HN 0.595 nan 8.270 nan 0.000 0.440 287 Y N 0.054 120.268 120.300 -0.144 0.000 2.200 287 Y HA -0.196 4.353 4.550 -0.000 0.000 0.290 287 Y C 1.648 177.522 175.900 -0.042 0.000 1.137 287 Y CA 0.837 58.865 58.100 -0.119 0.000 1.163 287 Y CB 0.203 38.548 38.460 -0.192 0.000 0.988 287 Y HN 0.138 nan 8.280 nan 0.000 0.518 288 L N -0.186 121.000 121.223 -0.062 0.000 2.217 288 L HA -0.195 4.144 4.340 -0.001 0.000 0.211 288 L C 2.064 178.969 176.870 0.057 0.000 1.107 288 L CA 0.707 55.495 54.840 -0.088 0.000 0.783 288 L CB -0.288 41.656 42.059 -0.191 0.000 0.919 288 L HN 0.335 nan 8.230 nan 0.000 0.442 289 I N -0.654 119.941 120.570 0.042 0.000 2.277 289 I HA -0.232 3.938 4.170 -0.001 0.000 0.243 289 I C 2.463 178.617 176.117 0.062 0.000 1.094 289 I CA 1.058 62.392 61.300 0.056 0.000 1.393 289 I CB -0.289 37.740 38.000 0.048 0.000 1.078 289 I HN 0.271 nan 8.210 nan 0.000 0.417 290 Q N 0.670 120.517 119.800 0.079 0.000 2.181 290 Q HA -0.158 4.182 4.340 -0.001 0.000 0.205 290 Q C 2.269 178.314 176.000 0.074 0.000 0.980 290 Q CA 1.284 57.141 55.803 0.091 0.000 0.862 290 Q CB -0.061 28.766 28.738 0.148 0.000 0.905 290 Q HN 0.550 nan 8.270 nan 0.000 0.429 291 L N -1.393 119.853 121.223 0.039 0.000 2.341 291 L HA 0.047 4.386 4.340 -0.001 0.000 0.214 291 L C 1.255 178.123 176.870 -0.003 0.000 1.115 291 L CA 0.712 55.535 54.840 -0.028 0.000 0.820 291 L CB 0.034 42.002 42.059 -0.152 0.000 0.944 291 L HN 0.486 nan 8.230 nan 0.000 0.452 292 G N -1.671 107.146 108.800 0.028 0.000 2.148 292 G HA2 -0.272 3.688 3.960 -0.001 0.000 0.203 292 G HA3 -0.272 3.688 3.960 -0.001 0.000 0.203 292 G C -0.076 174.788 174.900 -0.059 0.000 0.993 292 G CA -0.646 44.488 45.100 0.058 0.000 0.661 292 G HN 0.148 nan 8.290 nan 0.000 0.518 293 Y N 0.618 120.852 120.300 -0.109 0.000 2.497 293 Y HA 0.304 4.854 4.550 -0.001 0.000 0.334 293 Y C -0.027 175.830 175.900 -0.072 0.000 1.199 293 Y CA -0.646 57.342 58.100 -0.188 0.000 1.425 293 Y CB 0.369 38.672 38.460 -0.261 0.000 1.291 293 Y HN 0.045 nan 8.280 nan 0.000 0.562 294 P HA -0.270 nan 4.420 nan 0.000 0.208 294 P C -0.302 177.066 177.300 0.114 0.000 0.999 294 P CA 2.207 65.386 63.100 0.132 0.000 0.988 294 P CB 0.033 31.857 31.700 0.206 0.000 0.745 295 L N -2.298 118.996 121.223 0.118 0.000 3.371 295 L HA -0.165 4.174 4.340 -0.001 0.000 0.501 295 L C -0.112 176.819 176.870 0.102 0.000 1.313 295 L CA 0.418 55.316 54.840 0.096 0.000 0.898 295 L CB -2.110 39.994 42.059 0.075 0.000 1.769 295 L HN 0.281 nan 8.230 nan 0.000 0.816 296 D N -2.198 118.270 120.400 0.113 0.000 2.399 296 D HA 0.098 4.737 4.640 -0.001 0.000 0.269 296 D C 0.968 177.341 176.300 0.122 0.000 1.105 296 D CA 0.164 54.227 54.000 0.105 0.000 0.844 296 D CB -0.013 40.837 40.800 0.085 0.000 1.372 296 D HN 0.323 nan 8.370 nan 0.000 0.517 311 L N 1.270 122.480 121.223 -0.021 0.000 2.422 311 L HA 0.433 4.773 4.340 -0.001 0.000 0.256 311 L C 0.590 177.452 176.870 -0.014 0.000 1.202 311 L CA 0.802 55.640 54.840 -0.003 0.000 1.119 311 L CB 0.390 42.448 42.059 -0.003 0.000 1.383 311 L HN 0.265 nan 8.230 nan 0.000 0.411 312 S N 0.023 115.714 115.700 -0.014 0.000 3.446 312 S HA -0.031 4.438 4.470 -0.001 0.000 0.129 312 S C 0.308 174.889 174.600 -0.032 0.000 0.819 312 S CA -0.222 57.961 58.200 -0.029 0.000 1.474 312 S CB -0.565 62.605 63.200 -0.050 0.000 1.037 312 S HN 0.691 nan 8.310 nan 0.000 0.680 313 D N 1.739 122.134 120.400 -0.008 0.000 2.208 313 D HA 0.079 4.718 4.640 -0.001 0.000 0.234 313 D C 1.079 177.380 176.300 0.001 0.000 1.377 313 D CA 0.817 54.823 54.000 0.009 0.000 0.913 313 D CB 0.432 41.267 40.800 0.059 0.000 1.260 313 D HN 0.223 nan 8.370 nan 0.000 0.517 314 K N -0.932 119.479 120.400 0.018 0.000 2.348 314 K HA 0.110 4.430 4.320 -0.001 0.000 0.194 314 K C 1.380 177.998 176.600 0.029 0.000 1.052 314 K CA 0.122 56.416 56.287 0.012 0.000 1.004 314 K CB 0.285 32.788 32.500 0.005 0.000 0.873 314 K HN 0.201 nan 8.250 nan 0.000 0.523 315 K N 0.237 120.664 120.400 0.045 0.000 2.361 315 K HA 0.056 4.376 4.320 -0.001 0.000 0.196 315 K C 0.103 176.728 176.600 0.042 0.000 1.039 315 K CA -0.031 56.282 56.287 0.044 0.000 1.001 315 K CB 0.070 32.606 32.500 0.060 0.000 0.795 315 K HN 0.004 nan 8.250 nan 0.000 0.495 316 N N 2.869 121.594 118.700 0.043 0.000 2.353 316 N HA -0.067 4.672 4.740 -0.001 0.000 0.248 316 N C -0.815 174.707 175.510 0.020 0.000 1.240 316 N CA 0.667 53.741 53.050 0.039 0.000 0.862 316 N CB 0.327 38.835 38.487 0.034 0.000 1.086 316 N HN 0.205 nan 8.380 nan 0.000 0.453 317 D N 0.289 120.697 120.400 0.012 0.000 2.787 317 D HA 0.108 4.748 4.640 -0.001 0.000 0.246 317 D C -0.789 175.494 176.300 -0.029 0.000 1.150 317 D CA -0.730 53.265 54.000 -0.008 0.000 0.864 317 D CB 0.993 41.787 40.800 -0.010 0.000 1.481 317 D HN -0.004 nan 8.370 nan 0.000 0.509 318 K N 1.789 122.171 120.400 -0.029 0.000 2.258 318 K HA -0.132 4.188 4.320 -0.001 0.000 0.266 318 K C 0.445 177.002 176.600 -0.072 0.000 1.204 318 K CA 0.834 57.098 56.287 -0.038 0.000 1.206 318 K CB 0.014 32.497 32.500 -0.028 0.000 0.854 318 K HN 0.762 nan 8.250 nan 0.000 0.453 319 Q N 0.072 119.808 119.800 -0.106 0.000 1.395 319 Q HA -0.010 4.330 4.340 -0.001 0.000 0.133 319 Q C 0.051 175.871 176.000 -0.301 0.000 0.625 319 Q CA 0.614 56.289 55.803 -0.213 0.000 0.614 319 Q CB 0.192 28.757 28.738 -0.288 0.000 1.051 319 Q HN 0.696 nan 8.270 nan 0.000 0.328 320 G N 0.563 109.270 108.800 -0.155 0.000 2.361 320 G HA2 0.242 4.201 3.960 -0.001 0.000 0.305 320 G HA3 0.242 4.201 3.960 -0.001 0.000 0.305 320 G C -0.777 174.254 174.900 0.219 0.000 1.367 320 G CA -0.410 44.745 45.100 0.092 0.000 0.951 320 G HN 0.668 nan 8.290 nan 0.000 0.615 321 V N -1.357 118.712 119.914 0.258 0.000 2.843 321 V HA 0.381 4.501 4.120 -0.001 0.000 0.305 321 V C -0.145 176.075 176.094 0.210 0.000 1.120 321 V CA -0.003 62.408 62.300 0.186 0.000 1.254 321 V CB 0.853 32.759 31.823 0.138 0.000 0.901 321 V HN 0.743 nan 8.190 nan 0.000 0.503 322 Q N 4.538 124.425 119.800 0.144 0.000 2.309 322 Q HA 0.616 4.956 4.340 -0.001 0.000 0.270 322 Q C -0.751 175.321 176.000 0.120 0.000 1.023 322 Q CA -0.195 55.687 55.803 0.131 0.000 0.758 322 Q CB 2.082 30.881 28.738 0.102 0.000 1.247 322 Q HN 0.881 nan 8.270 nan 0.000 0.455 323 M N 1.118 120.789 119.600 0.119 0.000 2.644 323 M HA 0.484 4.963 4.480 -0.001 0.000 0.316 323 M C -0.141 176.230 176.300 0.119 0.000 1.200 323 M CA -1.093 54.276 55.300 0.115 0.000 0.944 323 M CB 2.110 34.768 32.600 0.098 0.000 1.691 323 M HN 0.127 nan 8.290 nan 0.000 0.471 324 V N 4.271 124.253 119.914 0.113 0.000 2.304 324 V HA 0.324 4.444 4.120 -0.001 0.000 0.262 324 V C -0.223 175.912 176.094 0.068 0.000 1.061 324 V CA -0.296 62.081 62.300 0.128 0.000 0.872 324 V CB -0.262 31.646 31.823 0.143 0.000 1.077 324 V HN 0.607 nan 8.190 nan 0.000 0.480 325 L N 4.962 126.239 121.223 0.090 0.000 2.322 325 L HA 0.617 4.956 4.340 -0.001 0.000 0.279 325 L C -0.049 176.861 176.870 0.066 0.000 1.036 325 L CA -0.399 54.500 54.840 0.098 0.000 0.807 325 L CB 1.829 44.030 42.059 0.237 0.000 1.226 325 L HN 0.557 nan 8.230 nan 0.000 0.433 326 M N 3.307 122.956 119.600 0.082 0.000 2.129 326 M HA 0.280 4.760 4.480 -0.001 0.000 0.348 326 M C 0.586 176.999 176.300 0.188 0.000 1.116 326 M CA -0.189 55.152 55.300 0.070 0.000 1.022 326 M CB 1.152 33.810 32.600 0.097 0.000 1.599 326 M HN 0.609 nan 8.290 nan 0.000 0.449 327 R N 2.539 123.045 120.500 0.010 0.000 2.223 327 R HA 0.192 4.531 4.340 -0.001 0.000 0.198 327 R C -0.279 176.097 176.300 0.126 0.000 0.984 327 R CA 0.646 56.749 56.100 0.004 0.000 1.018 327 R CB 0.680 30.727 30.300 -0.422 0.000 0.945 327 R HN 0.840 nan 8.270 nan 0.000 0.479 328 Q N -1.187 118.633 119.800 0.033 0.000 2.805 328 Q HA 0.066 4.405 4.340 -0.001 0.000 0.257 328 Q C -1.554 174.421 176.000 -0.042 0.000 0.977 328 Q CA -0.649 55.157 55.803 0.005 0.000 0.901 328 Q CB 0.475 29.252 28.738 0.065 0.000 1.778 328 Q HN -0.002 nan 8.270 nan 0.000 0.441 329 F N 1.955 121.910 119.950 0.008 0.000 2.604 329 F HA 0.209 4.736 4.527 -0.001 0.000 0.390 329 F C 1.735 177.517 175.800 -0.031 0.000 1.053 329 F CA 2.239 60.234 58.000 -0.008 0.000 1.256 329 F CB 0.388 39.385 39.000 -0.006 0.000 0.996 329 F HN 0.796 nan 8.300 nan 0.000 0.564 330 G N 2.109 110.966 108.800 0.096 0.000 2.198 330 G HA2 -0.254 3.706 3.960 -0.001 0.000 0.257 330 G HA3 -0.254 3.706 3.960 -0.001 0.000 0.257 330 G C -0.387 174.494 174.900 -0.033 0.000 1.042 330 G CA 0.216 45.332 45.100 0.026 0.000 0.791 330 G HN 0.904 nan 8.290 nan 0.000 0.502 331 D N -0.710 119.633 120.400 -0.095 0.000 3.250 331 D HA 0.301 4.941 4.640 -0.001 0.000 0.252 331 D C -0.057 176.121 176.300 -0.204 0.000 1.342 331 D CA -0.512 53.411 54.000 -0.127 0.000 0.807 331 D CB -0.334 40.413 40.800 -0.089 0.000 1.449 331 D HN 0.131 nan 8.370 nan 0.000 0.610 332 I N 0.999 121.362 120.570 -0.345 0.000 2.499 332 I HA 0.577 4.747 4.170 -0.001 0.000 0.296 332 I C 0.655 176.606 176.117 -0.276 0.000 0.992 332 I CA -0.781 60.250 61.300 -0.447 0.000 1.297 332 I CB 1.662 39.092 38.000 -0.950 0.000 1.410 332 I HN 0.157 nan 8.210 nan 0.000 0.507 333 V N 3.009 122.876 119.914 -0.078 0.000 3.165 333 V HA 0.861 4.981 4.120 -0.001 0.000 0.309 333 V C -1.175 175.030 176.094 0.186 0.000 1.267 333 V CA -0.771 61.589 62.300 0.100 0.000 1.067 333 V CB 2.200 34.022 31.823 -0.003 0.000 1.082 333 V HN 0.378 nan 8.190 nan 0.000 0.451 334 V N 2.003 122.027 119.914 0.183 0.000 2.841 334 V HA 0.897 5.017 4.120 -0.001 0.000 0.310 334 V C -0.613 175.563 176.094 0.137 0.000 1.090 334 V CA 0.158 62.555 62.300 0.163 0.000 0.930 334 V CB 1.408 33.318 31.823 0.146 0.000 1.014 334 V HN 1.444 nan 8.190 nan 0.000 0.425 335 Q N 1.487 121.370 119.800 0.139 0.000 2.900 335 Q HA 0.372 4.712 4.340 -0.001 0.000 0.297 335 Q C -1.148 174.951 176.000 0.166 0.000 0.889 335 Q CA -0.895 54.996 55.803 0.146 0.000 0.777 335 Q CB 1.108 29.939 28.738 0.154 0.000 1.518 335 Q HN 0.837 nan 8.270 nan 0.000 0.430 336 H N -0.094 119.013 119.070 0.062 0.000 2.822 336 H HA 0.465 5.021 4.556 -0.001 0.000 0.373 336 H C -1.067 174.288 175.328 0.045 0.000 1.223 336 H CA 0.418 56.495 56.048 0.049 0.000 1.436 336 H CB 0.873 30.659 29.762 0.040 0.000 1.439 336 H HN 0.377 nan 8.280 nan 0.000 0.618 337 V N 4.194 123.794 119.914 -0.524 0.000 2.697 337 V HA -0.006 4.114 4.120 -0.001 0.000 0.296 337 V C -1.012 174.766 176.094 -0.527 0.000 1.140 337 V CA -0.992 61.065 62.300 -0.405 0.000 0.921 337 V CB 1.727 33.465 31.823 -0.142 0.000 1.036 337 V HN 0.919 nan 8.190 nan 0.000 0.438 338 D N 3.517 123.663 120.400 -0.423 0.000 2.443 338 D HA -0.004 4.636 4.640 -0.001 0.000 0.239 338 D C 1.266 177.507 176.300 -0.097 0.000 1.136 338 D CA -0.113 53.758 54.000 -0.216 0.000 0.879 338 D CB 0.977 41.717 40.800 -0.100 0.000 1.195 338 D HN 0.763 nan 8.370 nan 0.000 0.443 339 Q N 1.655 121.434 119.800 -0.035 0.000 2.308 339 Q HA -0.209 4.131 4.340 -0.001 0.000 0.209 339 Q C 1.816 177.801 176.000 -0.026 0.000 0.985 339 Q CA 0.774 56.572 55.803 -0.007 0.000 0.881 339 Q CB -0.163 28.578 28.738 0.005 0.000 0.917 339 Q HN 0.568 nan 8.270 nan 0.000 0.443 340 L N 1.104 122.307 121.223 -0.032 0.000 1.956 340 L HA -0.192 4.148 4.340 -0.001 0.000 0.216 340 L C 1.800 178.655 176.870 -0.024 0.000 1.073 340 L CA 2.763 57.581 54.840 -0.037 0.000 0.762 340 L CB -1.429 40.644 42.059 0.022 0.000 0.889 340 L HN 0.372 nan 8.230 nan 0.000 0.433 341 T N 1.288 115.855 114.554 0.021 0.000 2.684 341 T HA -0.183 4.167 4.350 -0.001 0.000 0.267 341 T C 2.072 176.775 174.700 0.006 0.000 1.036 341 T CA 1.614 63.740 62.100 0.044 0.000 1.148 341 T CB -0.390 68.436 68.868 -0.071 0.000 0.863 341 T HN 0.369 nan 8.240 nan 0.000 0.436 342 L N 0.762 121.994 121.223 0.014 0.000 2.450 342 L HA -0.183 4.157 4.340 -0.001 0.000 0.225 342 L C 2.570 179.536 176.870 0.160 0.000 1.145 342 L CA 1.098 56.028 54.840 0.150 0.000 0.801 342 L CB -0.474 41.690 42.059 0.176 0.000 0.924 342 L HN 0.371 nan 8.230 nan 0.000 0.447 343 Q N -0.631 119.164 119.800 -0.007 0.000 2.019 343 Q HA -0.118 4.222 4.340 -0.001 0.000 0.195 343 Q C 2.082 178.041 176.000 -0.068 0.000 0.981 343 Q CA 0.886 56.638 55.803 -0.085 0.000 0.832 343 Q CB 0.016 28.591 28.738 -0.271 0.000 0.902 343 Q HN 0.441 nan 8.270 nan 0.000 0.461 344 H N -0.002 119.079 119.070 0.019 0.000 2.407 344 H HA -0.249 4.307 4.556 -0.001 0.000 0.293 344 H C 1.777 177.107 175.328 0.002 0.000 1.122 344 H CA 1.543 57.590 56.048 -0.002 0.000 1.232 344 H CB -0.199 29.542 29.762 -0.035 0.000 1.361 344 H HN 0.415 nan 8.280 nan 0.000 0.498 345 A N 0.027 122.899 122.820 0.087 0.000 1.841 345 A HA -0.167 4.153 4.320 -0.001 0.000 0.214 345 A C 2.220 179.913 177.584 0.182 0.000 1.195 345 A CA 1.268 53.305 52.037 0.001 0.000 0.611 345 A CB -1.071 17.703 19.000 -0.376 0.000 0.835 345 A HN 0.633 nan 8.150 nan 0.000 0.443 346 C N -0.281 119.237 119.300 0.364 0.000 2.511 346 C HA 0.217 4.677 4.460 -0.001 0.000 0.300 346 C C 1.685 176.774 174.990 0.165 0.000 1.393 346 C CA 1.067 60.256 59.018 0.284 0.000 1.637 346 C CB -1.870 26.031 27.740 0.268 0.000 1.637 346 C HN 0.600 nan 8.230 nan 0.000 0.595 347 E N -1.313 118.965 120.200 0.130 0.000 2.502 347 E HA 0.020 4.369 4.350 -0.001 0.000 0.206 347 E C 2.031 178.675 176.600 0.072 0.000 0.821 347 E CA 0.040 56.492 56.400 0.087 0.000 1.354 347 E CB -0.380 29.354 29.700 0.057 0.000 1.336 347 E HN 0.534 nan 8.360 nan 0.000 0.675 348 Q N 0.322 120.170 119.800 0.081 0.000 2.167 348 Q HA -0.088 4.252 4.340 -0.001 0.000 0.202 348 Q C 1.612 177.650 176.000 0.064 0.000 0.970 348 Q CA 0.860 56.689 55.803 0.043 0.000 0.855 348 Q CB 0.129 28.901 28.738 0.056 0.000 0.911 348 Q HN 0.201 nan 8.270 nan 0.000 0.438 349 L N 1.032 122.360 121.223 0.175 0.000 2.291 349 L HA -0.071 4.269 4.340 -0.001 0.000 0.214 349 L C 1.798 178.842 176.870 0.290 0.000 1.120 349 L CA 1.482 56.520 54.840 0.330 0.000 0.799 349 L CB -0.233 41.969 42.059 0.239 0.000 0.925 349 L HN -0.042 nan 8.230 nan 0.000 0.446 350 K N -0.526 119.962 120.400 0.145 0.000 2.365 350 K HA 0.034 4.354 4.320 -0.001 0.000 0.199 350 K C 1.403 178.026 176.600 0.038 0.000 1.045 350 K CA 1.080 57.432 56.287 0.108 0.000 0.962 350 K CB -0.620 31.928 32.500 0.081 0.000 0.759 350 K HN 0.543 nan 8.250 nan 0.000 0.469 351 T N -1.328 113.169 114.554 -0.094 0.000 3.473 351 T HA 0.118 4.468 4.350 -0.001 0.000 0.247 351 T C 0.068 174.527 174.700 -0.403 0.000 1.010 351 T CA -0.192 61.760 62.100 -0.247 0.000 0.940 351 T CB -0.448 68.211 68.868 -0.349 0.000 1.068 351 T HN -0.133 nan 8.240 nan 0.000 0.604 352 Y N 0.000 120.335 120.300 0.059 0.000 2.660 352 Y HA 0.000 4.550 4.550 -0.001 0.000 0.201 352 Y CA 0.000 58.136 58.100 0.059 0.000 1.940 352 Y CB 0.000 38.499 38.460 0.066 0.000 1.050 352 Y HN 0.000 nan 8.280 nan 0.000 0.758