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 3lat_1_B DATA FIRST_RESID 7 DATA SEQUENCE SSLPKYTPKV NSSINNYIRK KNMKAPRIEE DYTSYFPKYG YRNGVGRPEG DATA SEQUENCE IVVHDTANDN STIDGEIAFM KRNYTNAFVH AFVDGNRIIE TAPTDYLSWG DATA SEQUENCE AGPYGNQRFI NVEIVHTHDY DSFARSMNNY ADYAATQLQY YNLKPDSAEN DATA SEQUENCE DGRGTVWTHA AISNFLGGTD HADPHQYLRS HNYSYAELYD LIYEKYLIKT DATA SEQUENCE KQVAPWG 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 7 S HA 0.000 nan 4.470 nan 0.000 0.327 7 S C 0.000 174.608 174.600 0.013 0.000 1.055 7 S CA 0.000 58.208 58.200 0.012 0.000 1.107 7 S CB 0.000 63.210 63.200 0.016 0.000 0.593 8 S N 2.492 118.196 115.700 0.007 0.000 2.558 8 S HA 0.286 4.754 4.470 -0.003 0.000 0.217 8 S C 0.552 175.158 174.600 0.010 0.000 0.975 8 S CA 0.026 58.230 58.200 0.007 0.000 0.912 8 S CB -0.348 62.853 63.200 0.002 0.000 0.776 8 S HN 0.550 nan 8.310 nan 0.000 0.526 9 L N 3.199 124.428 121.223 0.011 0.000 2.375 9 L HA 0.346 4.684 4.340 -0.003 0.000 0.271 9 L C -2.064 174.827 176.870 0.034 0.000 1.107 9 L CA -2.252 52.598 54.840 0.017 0.000 0.806 9 L CB 0.216 42.278 42.059 0.006 0.000 1.146 9 L HN -0.024 nan 8.230 nan 0.000 0.447 10 P HA 0.053 nan 4.420 nan 0.000 0.269 10 P C -0.996 176.356 177.300 0.086 0.000 1.215 10 P CA -0.444 62.690 63.100 0.057 0.000 0.780 10 P CB 0.740 32.474 31.700 0.057 0.000 0.898 11 K N 1.665 122.119 120.400 0.091 0.000 2.298 11 K HA 0.108 4.427 4.320 -0.003 0.000 0.280 11 K C -0.337 176.364 176.600 0.168 0.000 1.032 11 K CA -0.322 56.044 56.287 0.133 0.000 0.958 11 K CB -0.220 32.342 32.500 0.103 0.000 0.978 11 K HN 0.323 nan 8.250 nan 0.000 0.472 12 Y N 2.797 123.162 120.300 0.108 0.000 2.526 12 Y HA 0.030 4.578 4.550 -0.003 0.000 0.330 12 Y C 0.061 176.026 175.900 0.108 0.000 1.156 12 Y CA 0.112 58.284 58.100 0.119 0.000 1.419 12 Y CB 0.385 38.939 38.460 0.157 0.000 1.250 12 Y HN 0.621 nan 8.280 nan 0.000 0.540 13 T N 6.724 120.975 114.554 -0.504 0.000 2.738 13 T HA 0.469 4.817 4.350 -0.003 0.000 0.298 13 T C -2.660 171.610 174.700 -0.718 0.000 0.962 13 T CA -2.295 59.553 62.100 -0.419 0.000 0.972 13 T CB 0.804 69.537 68.868 -0.226 0.000 0.928 13 T HN 0.440 nan 8.240 nan 0.000 0.474 14 P HA 0.147 nan 4.420 nan 0.000 0.264 14 P C 0.404 177.633 177.300 -0.119 0.000 1.183 14 P CA -0.254 62.777 63.100 -0.115 0.000 0.763 14 P CB 0.548 32.280 31.700 0.053 0.000 0.807 15 K N 0.686 121.070 120.400 -0.027 0.000 2.393 15 K HA 0.159 4.477 4.320 -0.003 0.000 0.193 15 K C -0.095 176.503 176.600 -0.003 0.000 1.026 15 K CA 0.332 56.603 56.287 -0.027 0.000 1.064 15 K CB 0.437 32.933 32.500 -0.008 0.000 0.833 15 K HN 0.230 nan 8.250 nan 0.000 0.521 16 V N 1.658 121.586 119.914 0.022 0.000 2.577 16 V HA 0.131 4.250 4.120 -0.003 0.000 0.303 16 V C -0.591 175.514 176.094 0.018 0.000 1.042 16 V CA -1.204 61.102 62.300 0.010 0.000 0.872 16 V CB 1.639 33.462 31.823 -0.000 0.000 0.998 16 V HN 0.191 nan 8.190 nan 0.000 0.423 17 N N 2.284 120.989 118.700 0.009 0.000 2.447 17 N HA 0.249 4.987 4.740 -0.003 0.000 0.263 17 N C -0.249 175.279 175.510 0.031 0.000 1.226 17 N CA 0.261 53.322 53.050 0.019 0.000 0.906 17 N CB 0.460 38.955 38.487 0.012 0.000 1.060 17 N HN 0.652 nan 8.380 nan 0.000 0.468 18 S N 0.743 116.478 115.700 0.059 0.000 2.614 18 S HA 0.116 4.584 4.470 -0.003 0.000 0.259 18 S C 0.690 175.367 174.600 0.129 0.000 1.118 18 S CA -0.816 57.442 58.200 0.097 0.000 1.065 18 S CB 0.510 63.778 63.200 0.114 0.000 1.121 18 S HN 0.582 nan 8.310 nan 0.000 0.458 19 S N 4.655 120.438 115.700 0.139 0.000 2.402 19 S HA -0.015 4.454 4.470 -0.003 0.000 0.229 19 S C 1.688 176.423 174.600 0.225 0.000 1.021 19 S CA 0.712 59.005 58.200 0.156 0.000 0.974 19 S CB -0.589 62.691 63.200 0.134 0.000 0.800 19 S HN 0.749 nan 8.310 nan 0.000 0.484 20 I N 2.355 123.079 120.570 0.256 0.000 2.202 20 I HA -0.143 4.025 4.170 -0.003 0.000 0.242 20 I C 2.357 178.620 176.117 0.245 0.000 1.091 20 I CA 1.070 62.515 61.300 0.242 0.000 1.368 20 I CB -0.534 37.580 38.000 0.191 0.000 1.058 20 I HN 0.252 nan 8.210 nan 0.000 0.410 21 N N 1.041 119.901 118.700 0.266 0.000 2.166 21 N HA -0.219 4.519 4.740 -0.003 0.000 0.186 21 N C 1.626 177.170 175.510 0.057 0.000 1.019 21 N CA 1.417 54.573 53.050 0.176 0.000 0.856 21 N CB -0.726 37.880 38.487 0.198 0.000 0.993 21 N HN 0.329 nan 8.380 nan 0.000 0.426 22 N N 0.059 118.810 118.700 0.086 0.000 2.104 22 N HA -0.205 4.533 4.740 -0.003 0.000 0.190 22 N C 1.747 177.272 175.510 0.025 0.000 1.024 22 N CA 1.050 54.117 53.050 0.028 0.000 0.853 22 N CB -0.368 38.158 38.487 0.065 0.000 1.008 22 N HN 0.329 nan 8.380 nan 0.000 0.424 23 Y N 0.707 121.010 120.300 0.005 0.000 2.145 23 Y HA -0.100 4.448 4.550 -0.003 0.000 0.286 23 Y C 1.978 177.849 175.900 -0.050 0.000 1.145 23 Y CA 1.683 59.801 58.100 0.029 0.000 1.148 23 Y CB -0.305 38.259 38.460 0.174 0.000 0.981 23 Y HN 0.128 nan 8.280 nan 0.000 0.507 24 I N 0.153 120.731 120.570 0.015 0.000 2.163 24 I HA -0.364 3.804 4.170 -0.003 0.000 0.243 24 I C 2.513 178.338 176.117 -0.487 0.000 1.085 24 I CA 1.747 62.953 61.300 -0.157 0.000 1.347 24 I CB -0.445 37.527 38.000 -0.047 0.000 1.044 24 I HN 0.198 nan 8.210 nan 0.000 0.408 25 R N 0.675 120.744 120.500 -0.718 0.000 2.075 25 R HA -0.195 4.144 4.340 -0.003 0.000 0.232 25 R C 2.334 178.267 176.300 -0.612 0.000 1.126 25 R CA 1.406 56.782 56.100 -1.206 0.000 0.963 25 R CB -0.363 29.324 30.300 -1.021 0.000 0.858 25 R HN 0.308 nan 8.270 nan 0.000 0.435 26 K N 1.496 121.675 120.400 -0.368 0.000 2.148 26 K HA -0.105 4.213 4.320 -0.003 0.000 0.204 26 K C 1.552 178.024 176.600 -0.214 0.000 1.050 26 K CA 1.315 57.465 56.287 -0.227 0.000 0.942 26 K CB 0.177 32.584 32.500 -0.154 0.000 0.724 26 K HN -0.019 nan 8.250 nan 0.000 0.446 27 K N 0.638 120.861 120.400 -0.295 0.000 2.486 27 K HA -0.049 4.269 4.320 -0.003 0.000 0.194 27 K C -0.085 176.456 176.600 -0.098 0.000 1.033 27 K CA 0.472 56.617 56.287 -0.237 0.000 1.004 27 K CB -0.298 31.978 32.500 -0.374 0.000 0.798 27 K HN 0.371 nan 8.250 nan 0.000 0.495 28 N N 1.473 120.135 118.700 -0.064 0.000 2.705 28 N HA -0.186 4.552 4.740 -0.003 0.000 0.255 28 N C -0.815 174.816 175.510 0.202 0.000 1.008 28 N CA -0.235 52.904 53.050 0.149 0.000 0.742 28 N CB -0.589 37.975 38.487 0.128 0.000 0.906 28 N HN 0.212 nan 8.380 nan 0.000 0.541 29 M N 1.116 120.839 119.600 0.206 0.000 2.252 29 M HA 0.047 4.525 4.480 -0.003 0.000 0.348 29 M C 0.308 176.742 176.300 0.224 0.000 1.334 29 M CA 0.730 56.138 55.300 0.180 0.000 1.071 29 M CB 0.592 33.286 32.600 0.157 0.000 1.763 29 M HN 0.011 nan 8.290 nan 0.000 0.452 30 K N 2.696 123.167 120.400 0.119 0.000 2.265 30 K HA 0.543 4.861 4.320 -0.003 0.000 0.267 30 K C -0.521 176.112 176.600 0.054 0.000 0.994 30 K CA -0.377 55.952 56.287 0.070 0.000 0.860 30 K CB 1.581 34.106 32.500 0.043 0.000 1.099 30 K HN 0.768 nan 8.250 nan 0.000 0.448 31 A N 5.289 128.131 122.820 0.038 0.000 2.445 31 A HA 0.328 4.646 4.320 -0.003 0.000 0.242 31 A C -1.696 175.903 177.584 0.025 0.000 1.075 31 A CA -0.715 51.344 52.037 0.036 0.000 0.777 31 A CB -0.506 18.512 19.000 0.031 0.000 1.013 31 A HN 0.474 nan 8.150 nan 0.000 0.493 32 P HA 0.243 nan 4.420 nan 0.000 0.277 32 P C -0.570 176.742 177.300 0.019 0.000 1.271 32 P CA -0.606 62.507 63.100 0.022 0.000 0.795 32 P CB 0.441 32.156 31.700 0.025 0.000 1.101 33 R N 0.383 120.888 120.500 0.009 0.000 2.679 33 R HA 0.219 4.557 4.340 -0.003 0.000 0.268 33 R C 0.334 176.646 176.300 0.019 0.000 1.044 33 R CA -0.241 55.862 56.100 0.005 0.000 1.105 33 R CB -0.586 29.709 30.300 -0.008 0.000 0.989 33 R HN 0.497 nan 8.270 nan 0.000 0.447 34 I N 2.986 123.575 120.570 0.031 0.000 2.436 34 I HA 0.019 4.187 4.170 -0.003 0.000 0.289 34 I C 0.748 176.875 176.117 0.016 0.000 1.083 34 I CA 0.360 61.695 61.300 0.059 0.000 1.372 34 I CB 0.345 38.419 38.000 0.124 0.000 1.408 34 I HN 0.267 nan 8.210 nan 0.000 0.516 35 E N 6.192 126.395 120.200 0.006 0.000 2.277 35 E HA 0.338 4.686 4.350 -0.003 0.000 0.274 35 E C -0.731 175.839 176.600 -0.050 0.000 1.022 35 E CA -0.714 55.669 56.400 -0.029 0.000 0.853 35 E CB 1.391 31.077 29.700 -0.024 0.000 1.086 35 E HN 0.492 nan 8.360 nan 0.000 0.397 36 E N 1.656 121.773 120.200 -0.138 0.000 2.151 36 E HA 0.135 4.483 4.350 -0.003 0.000 0.275 36 E C -1.157 175.289 176.600 -0.257 0.000 0.936 36 E CA -0.377 55.844 56.400 -0.298 0.000 0.777 36 E CB 1.120 30.483 29.700 -0.563 0.000 1.108 36 E HN 0.270 nan 8.360 nan 0.000 0.401 37 D N 3.843 124.162 120.400 -0.136 0.000 2.405 37 D HA 0.119 4.757 4.640 -0.003 0.000 0.264 37 D C -1.286 175.047 176.300 0.055 0.000 1.240 37 D CA -0.370 53.589 54.000 -0.067 0.000 0.893 37 D CB -0.016 40.770 40.800 -0.023 0.000 1.198 37 D HN 0.203 nan 8.370 nan 0.000 0.514 38 Y N 0.349 120.534 120.300 -0.191 0.000 2.392 38 Y HA 0.598 5.146 4.550 -0.003 0.000 0.323 38 Y C 0.944 176.524 175.900 -0.534 0.000 1.291 38 Y CA -1.162 56.745 58.100 -0.321 0.000 1.345 38 Y CB 1.364 39.682 38.460 -0.237 0.000 1.320 38 Y HN 0.025 nan 8.280 nan 0.000 0.518 39 T N 0.047 114.162 114.554 -0.731 0.000 2.879 39 T HA 0.181 4.529 4.350 -0.003 0.000 0.290 39 T C 0.819 174.929 174.700 -0.982 0.000 0.993 39 T CA -0.520 60.913 62.100 -1.111 0.000 0.975 39 T CB 1.261 68.909 68.868 -2.033 0.000 0.981 39 T HN 0.673 nan 8.240 nan 0.000 0.439 40 S N 2.319 117.617 115.700 -0.671 0.000 2.400 40 S HA -0.193 4.275 4.470 -0.003 0.000 0.232 40 S C 1.621 176.006 174.600 -0.358 0.000 1.025 40 S CA 1.166 59.130 58.200 -0.392 0.000 0.993 40 S CB -0.803 62.282 63.200 -0.191 0.000 0.808 40 S HN 0.887 nan 8.310 nan 0.000 0.478 41 Y N -1.259 118.828 120.300 -0.355 0.000 2.457 41 Y HA 0.576 5.126 4.550 0.001 0.000 0.263 41 Y C 0.120 175.812 175.900 -0.347 0.000 1.164 41 Y CA -1.739 56.175 58.100 -0.311 0.000 1.274 41 Y CB -0.454 37.834 38.460 -0.287 0.000 1.097 41 Y HN -0.011 nan 8.280 nan 0.000 0.523 42 F N 5.075 124.531 119.950 -0.824 0.000 2.518 42 F HA 0.263 4.787 4.527 -0.005 0.000 0.359 42 F C -1.739 173.652 175.800 -0.681 0.000 1.118 42 F CA -3.549 53.909 58.000 -0.903 0.000 1.287 42 F CB -0.011 38.296 39.000 -1.155 0.000 1.132 42 F HN 0.036 nan 8.300 nan 0.000 0.587 43 P HA 0.185 nan 4.420 nan 0.000 0.274 43 P C -1.290 175.544 177.300 -0.778 0.000 1.231 43 P CA -0.494 62.221 63.100 -0.643 0.000 0.790 43 P CB 0.895 32.157 31.700 -0.730 0.000 0.951 44 K N 2.125 121.991 120.400 -0.890 0.000 2.579 44 K HA 0.343 4.661 4.320 -0.003 0.000 0.225 44 K C -1.052 175.215 176.600 -0.556 0.000 0.992 44 K CA -0.376 55.372 56.287 -0.899 0.000 1.018 44 K CB 0.589 32.345 32.500 -1.239 0.000 1.249 44 K HN 0.366 nan 8.250 nan 0.000 0.489 45 Y N 0.031 120.332 120.300 0.003 0.000 2.360 45 Y HA 0.419 4.967 4.550 -0.004 0.000 0.337 45 Y C 1.096 177.102 175.900 0.178 0.000 1.039 45 Y CA -1.279 56.892 58.100 0.118 0.000 1.109 45 Y CB 1.431 39.923 38.460 0.052 0.000 1.201 45 Y HN 0.530 nan 8.280 nan 0.000 0.458 46 G N 1.399 110.382 108.800 0.305 0.000 2.636 46 G HA2 0.132 4.090 3.960 -0.003 0.000 0.246 46 G HA3 0.132 4.090 3.960 -0.003 0.000 0.246 46 G C -0.753 174.132 174.900 -0.024 0.000 1.216 46 G CA -0.274 44.869 45.100 0.071 0.000 0.854 46 G HN 0.511 nan 8.290 nan 0.000 0.572 47 Y N -0.437 119.880 120.300 0.028 0.000 2.279 47 Y HA 0.093 4.642 4.550 -0.002 0.000 0.350 47 Y C 2.407 178.293 175.900 -0.023 0.000 1.288 47 Y CA 0.264 58.355 58.100 -0.015 0.000 1.547 47 Y CB 0.561 38.972 38.460 -0.082 0.000 1.381 47 Y HN 0.670 nan 8.280 nan 0.000 0.630 48 R N -0.065 120.514 120.500 0.132 0.000 2.120 48 R HA -0.165 4.173 4.340 -0.003 0.000 0.234 48 R C 0.573 176.896 176.300 0.039 0.000 1.123 48 R CA 2.238 58.367 56.100 0.048 0.000 0.975 48 R CB -0.650 29.653 30.300 0.006 0.000 0.866 48 R HN 0.641 nan 8.270 nan 0.000 0.446 49 N N 0.073 118.798 118.700 0.041 0.000 2.336 49 N HA 0.167 4.905 4.740 -0.003 0.000 0.189 49 N C -0.184 175.348 175.510 0.036 0.000 1.113 49 N CA 0.498 53.560 53.050 0.019 0.000 0.858 49 N CB 1.271 39.749 38.487 -0.014 0.000 0.970 49 N HN 0.507 nan 8.380 nan 0.000 0.471 50 G N -0.440 108.403 108.800 0.071 0.000 2.362 50 G HA2 -0.101 3.857 3.960 -0.003 0.000 0.656 50 G HA3 -0.101 3.857 3.960 -0.003 0.000 0.656 50 G C -1.107 173.842 174.900 0.083 0.000 1.376 50 G CA -0.900 44.238 45.100 0.063 0.000 0.971 50 G HN 0.048 nan 8.290 nan 0.000 0.636 51 V N 1.188 121.111 119.914 0.015 0.000 2.694 51 V HA 0.426 4.545 4.120 -0.003 0.000 0.306 51 V C 1.794 177.869 176.094 -0.030 0.000 1.054 51 V CA 2.562 64.796 62.300 -0.109 0.000 1.161 51 V CB 0.884 32.563 31.823 -0.240 0.000 0.916 51 V HN 2.974 nan 8.190 nan 0.000 0.490 52 G N 5.728 114.533 108.800 0.009 0.000 2.153 52 G HA2 -0.228 3.730 3.960 -0.003 0.000 0.252 52 G HA3 -0.228 3.730 3.960 -0.003 0.000 0.252 52 G C 0.341 175.278 174.900 0.061 0.000 0.994 52 G CA 0.420 45.590 45.100 0.117 0.000 0.698 52 G HN 0.817 nan 8.290 nan 0.000 0.521 53 R N 0.300 120.795 120.500 -0.008 0.000 3.026 53 R HA 0.244 4.582 4.340 -0.003 0.000 0.317 53 R C -2.622 173.363 176.300 -0.525 0.000 1.278 53 R CA -1.317 54.684 56.100 -0.165 0.000 1.407 53 R CB 1.197 31.464 30.300 -0.055 0.000 1.368 53 R HN 0.366 nan 8.270 nan 0.000 0.612 54 P HA 0.105 nan 4.420 nan 0.000 0.272 54 P C -0.104 176.830 177.300 -0.609 0.000 1.230 54 P CA -0.028 62.266 63.100 -1.343 0.000 0.788 54 P CB 1.093 32.011 31.700 -1.303 0.000 0.949 55 E N -0.026 119.938 120.200 -0.392 0.000 2.498 55 E HA 0.342 4.691 4.350 -0.003 0.000 0.203 55 E C 0.857 177.561 176.600 0.172 0.000 1.013 55 E CA -0.155 56.193 56.400 -0.087 0.000 0.927 55 E CB 0.553 30.193 29.700 -0.100 0.000 1.012 55 E HN 0.718 nan 8.360 nan 0.000 0.482 56 G N 0.871 109.792 108.800 0.202 0.000 2.323 56 G HA2 0.350 4.308 3.960 -0.003 0.000 0.291 56 G HA3 0.350 4.308 3.960 -0.003 0.000 0.291 56 G C -2.032 172.963 174.900 0.159 0.000 1.278 56 G CA -0.860 44.377 45.100 0.229 0.000 0.860 56 G HN 0.048 nan 8.290 nan 0.000 0.504 57 I N -0.305 120.309 120.570 0.073 0.000 2.686 57 I HA 0.674 4.842 4.170 -0.003 0.000 0.295 57 I C -0.907 175.256 176.117 0.076 0.000 1.114 57 I CA -1.076 60.290 61.300 0.110 0.000 1.038 57 I CB 2.246 40.331 38.000 0.142 0.000 1.238 57 I HN 0.438 nan 8.210 nan 0.000 0.420 58 V N 6.818 126.805 119.914 0.122 0.000 2.483 58 V HA 0.421 4.539 4.120 -0.003 0.000 0.295 58 V C -0.365 175.796 176.094 0.112 0.000 1.035 58 V CA -0.720 61.588 62.300 0.013 0.000 0.896 58 V CB 1.606 33.359 31.823 -0.115 0.000 0.986 58 V HN 0.429 nan 8.190 nan 0.000 0.447 59 V N 4.858 124.759 119.914 -0.023 0.000 2.348 59 V HA 0.432 4.550 4.120 -0.003 0.000 0.270 59 V C -0.086 175.886 176.094 -0.204 0.000 1.037 59 V CA -0.448 61.800 62.300 -0.086 0.000 0.872 59 V CB 0.173 31.878 31.823 -0.197 0.000 1.002 59 V HN 0.824 nan 8.190 nan 0.000 0.464 60 H N 2.933 122.052 119.070 0.081 0.000 2.710 60 H HA 0.584 5.139 4.556 -0.002 0.000 0.361 60 H C -0.871 174.497 175.328 0.066 0.000 1.175 60 H CA -0.712 55.402 56.048 0.110 0.000 1.206 60 H CB 2.670 32.508 29.762 0.127 0.000 1.750 60 H HN 0.886 nan 8.280 nan 0.000 0.553 61 D N -0.939 119.596 120.400 0.225 0.000 2.433 61 D HA 0.237 4.876 4.640 -0.003 0.000 0.236 61 D C -0.209 176.200 176.300 0.181 0.000 1.026 61 D CA -0.800 53.268 54.000 0.113 0.000 0.884 61 D CB 1.256 41.992 40.800 -0.107 0.000 1.384 61 D HN 0.466 nan 8.370 nan 0.000 0.477 62 T N -1.490 113.163 114.554 0.166 0.000 2.900 62 T HA 0.373 4.722 4.350 -0.003 0.000 0.307 62 T C 1.405 176.082 174.700 -0.038 0.000 1.065 62 T CA -0.329 61.821 62.100 0.083 0.000 1.105 62 T CB 1.352 70.264 68.868 0.075 0.000 0.979 62 T HN 0.608 nan 8.240 nan 0.000 0.544 63 A N 1.931 124.733 122.820 -0.029 0.000 2.015 63 A HA 0.014 4.332 4.320 -0.003 0.000 0.219 63 A C 1.300 178.797 177.584 -0.145 0.000 1.163 63 A CA 0.684 52.692 52.037 -0.048 0.000 0.646 63 A CB -0.503 18.483 19.000 -0.023 0.000 0.806 63 A HN 0.835 nan 8.150 nan 0.000 0.448 64 N N -0.532 118.022 118.700 -0.242 0.000 2.399 64 N HA 0.197 4.936 4.740 -0.003 0.000 0.295 64 N C -0.369 174.891 175.510 -0.417 0.000 1.048 64 N CA -0.238 52.666 53.050 -0.243 0.000 0.886 64 N CB 1.737 40.106 38.487 -0.196 0.000 1.185 64 N HN 0.133 nan 8.380 nan 0.000 0.487 65 D N 2.220 122.478 120.400 -0.236 0.000 2.317 65 D HA 0.047 4.685 4.640 -0.003 0.000 0.211 65 D C 0.048 176.435 176.300 0.145 0.000 0.966 65 D CA 1.116 55.067 54.000 -0.081 0.000 0.876 65 D CB 0.243 41.185 40.800 0.237 0.000 0.927 65 D HN 0.594 nan 8.370 nan 0.000 0.519 66 N N -0.886 117.840 118.700 0.044 0.000 2.200 66 N HA 0.099 4.838 4.740 -0.003 0.000 0.224 66 N C -0.670 174.861 175.510 0.034 0.000 1.179 66 N CA -0.249 52.840 53.050 0.065 0.000 0.877 66 N CB 0.970 39.458 38.487 0.002 0.000 1.072 66 N HN -0.011 nan 8.380 nan 0.000 0.519 67 S N -0.116 115.587 115.700 0.005 0.000 2.632 67 S HA 0.440 4.908 4.470 -0.003 0.000 0.271 67 S C 0.523 175.145 174.600 0.037 0.000 1.260 67 S CA -0.737 57.457 58.200 -0.010 0.000 1.010 67 S CB 1.230 64.390 63.200 -0.067 0.000 0.965 67 S HN 0.180 nan 8.310 nan 0.000 0.534 68 T N -1.217 113.348 114.554 0.018 0.000 2.944 68 T HA 0.461 4.809 4.350 -0.003 0.000 0.284 68 T C 1.118 175.806 174.700 -0.020 0.000 1.010 68 T CA -0.920 61.196 62.100 0.026 0.000 1.025 68 T CB 0.725 69.605 68.868 0.021 0.000 1.079 68 T HN 0.640 nan 8.240 nan 0.000 0.516 69 I N 0.388 120.948 120.570 -0.018 0.000 2.264 69 I HA -0.185 3.983 4.170 -0.003 0.000 0.248 69 I C 1.735 177.746 176.117 -0.177 0.000 1.111 69 I CA 1.739 62.981 61.300 -0.097 0.000 1.382 69 I CB -0.143 37.844 38.000 -0.023 0.000 1.060 69 I HN 0.691 nan 8.210 nan 0.000 0.418 70 D N 0.454 120.801 120.400 -0.088 0.000 2.117 70 D HA -0.146 4.493 4.640 -0.003 0.000 0.198 70 D C 2.038 178.298 176.300 -0.067 0.000 0.982 70 D CA 1.556 55.511 54.000 -0.075 0.000 0.828 70 D CB -0.389 40.392 40.800 -0.032 0.000 0.967 70 D HN 0.549 nan 8.370 nan 0.000 0.464 71 G N 1.366 110.139 108.800 -0.045 0.000 2.418 71 G HA2 -0.238 3.721 3.960 -0.003 0.000 0.217 71 G HA3 -0.238 3.721 3.960 -0.003 0.000 0.217 71 G C 1.584 176.480 174.900 -0.007 0.000 1.158 71 G CA 0.394 45.490 45.100 -0.007 0.000 0.771 71 G HN 0.131 nan 8.290 nan 0.000 0.545 72 E N 0.490 120.625 120.200 -0.108 0.000 2.058 72 E HA -0.113 4.235 4.350 -0.003 0.000 0.194 72 E C 2.614 179.108 176.600 -0.176 0.000 0.997 72 E CA 0.802 57.106 56.400 -0.159 0.000 0.801 72 E CB -0.251 29.236 29.700 -0.354 0.000 0.746 72 E HN 0.517 nan 8.360 nan 0.000 0.450 73 I N 0.969 121.328 120.570 -0.352 0.000 2.252 73 I HA -0.239 3.929 4.170 -0.003 0.000 0.245 73 I C 2.561 178.699 176.117 0.035 0.000 1.102 73 I CA 0.964 62.141 61.300 -0.205 0.000 1.385 73 I CB -0.356 37.506 38.000 -0.230 0.000 1.064 73 I HN -0.001 nan 8.210 nan 0.000 0.414 74 A N 0.755 123.598 122.820 0.039 0.000 1.883 74 A HA -0.279 4.039 4.320 -0.003 0.000 0.217 74 A C 2.270 179.952 177.584 0.163 0.000 1.186 74 A CA 1.618 53.710 52.037 0.092 0.000 0.624 74 A CB -1.082 17.961 19.000 0.071 0.000 0.822 74 A HN 0.460 nan 8.150 nan 0.000 0.444 75 F N -0.166 119.816 119.950 0.054 0.000 2.134 75 F HA -0.186 4.341 4.527 -0.000 0.000 0.299 75 F C 2.346 178.236 175.800 0.150 0.000 1.097 75 F CA 2.186 60.239 58.000 0.088 0.000 1.264 75 F CB -0.154 38.886 39.000 0.067 0.000 1.001 75 F HN 0.282 nan 8.300 nan 0.000 0.479 76 M N 0.340 120.173 119.600 0.388 0.000 2.117 76 M HA -0.229 4.249 4.480 -0.003 0.000 0.262 76 M C 2.008 178.524 176.300 0.360 0.000 1.065 76 M CA 1.838 57.369 55.300 0.385 0.000 1.114 76 M CB -0.263 32.623 32.600 0.475 0.000 1.361 76 M HN 0.063 nan 8.290 nan 0.000 0.408 77 K N -0.308 120.306 120.400 0.356 0.000 2.097 77 K HA -0.132 4.186 4.320 -0.003 0.000 0.206 77 K C 1.986 178.834 176.600 0.413 0.000 1.049 77 K CA 1.256 57.803 56.287 0.433 0.000 0.933 77 K CB -0.188 32.461 32.500 0.248 0.000 0.717 77 K HN 0.451 nan 8.250 nan 0.000 0.442 78 R N 0.482 121.094 120.500 0.187 0.000 2.115 78 R HA 0.001 4.339 4.340 -0.003 0.000 0.230 78 R C 0.818 177.137 176.300 0.031 0.000 1.111 78 R CA 0.792 56.932 56.100 0.068 0.000 0.976 78 R CB 0.016 30.258 30.300 -0.097 0.000 0.870 78 R HN 0.196 nan 8.270 nan 0.000 0.445 79 N N 0.165 118.859 118.700 -0.010 0.000 2.351 79 N HA 0.000 4.738 4.740 -0.003 0.000 0.254 79 N C 0.525 176.069 175.510 0.057 0.000 1.241 79 N CA -0.035 52.965 53.050 -0.083 0.000 0.883 79 N CB 0.644 38.934 38.487 -0.329 0.000 1.202 79 N HN 0.354 nan 8.380 nan 0.000 0.512 80 Y N 0.470 120.823 120.300 0.090 0.000 2.403 80 Y HA -0.121 4.426 4.550 -0.006 0.000 0.291 80 Y C 2.228 178.282 175.900 0.257 0.000 1.143 80 Y CA 1.279 59.411 58.100 0.054 0.000 1.257 80 Y CB -0.747 37.559 38.460 -0.257 0.000 0.984 80 Y HN -0.051 nan 8.280 nan 0.000 0.550 81 T N -2.417 111.777 114.554 -0.600 0.000 3.035 81 T HA -0.106 4.242 4.350 -0.003 0.000 0.268 81 T C 1.457 176.097 174.700 -0.101 0.000 1.109 81 T CA 1.235 63.154 62.100 -0.303 0.000 1.119 81 T CB -0.510 68.096 68.868 -0.437 0.000 0.900 81 T HN 0.496 nan 8.240 nan 0.000 0.503 82 N N 1.944 120.617 118.700 -0.045 0.000 2.278 82 N HA 0.303 5.042 4.740 -0.003 0.000 0.181 82 N C 0.119 175.673 175.510 0.074 0.000 1.023 82 N CA 0.784 53.821 53.050 -0.022 0.000 0.862 82 N CB 0.303 38.794 38.487 0.007 0.000 1.003 82 N HN 0.610 nan 8.380 nan 0.000 0.431 83 A N -0.848 122.094 122.820 0.203 0.000 2.577 83 A HA 0.532 4.850 4.320 -0.003 0.000 0.297 83 A C -1.679 176.088 177.584 0.304 0.000 1.060 83 A CA -0.758 51.418 52.037 0.232 0.000 0.697 83 A CB 0.372 19.460 19.000 0.146 0.000 1.281 83 A HN 0.301 nan 8.150 nan 0.000 0.402 84 F N 0.344 120.322 119.950 0.046 0.000 2.645 84 F HA 0.862 5.388 4.527 -0.002 0.000 0.310 84 F C -0.626 175.094 175.800 -0.134 0.000 1.102 84 F CA -0.880 57.056 58.000 -0.106 0.000 0.952 84 F CB 1.270 39.951 39.000 -0.531 0.000 1.326 84 F HN 1.008 nan 8.300 nan 0.000 0.456 85 V N -1.532 118.368 119.914 -0.024 0.000 3.158 85 V HA 0.522 4.640 4.120 -0.003 0.000 0.311 85 V C 0.002 176.067 176.094 -0.048 0.000 1.181 85 V CA -0.555 61.621 62.300 -0.207 0.000 1.054 85 V CB 1.658 33.317 31.823 -0.272 0.000 1.085 85 V HN 1.017 nan 8.190 nan 0.000 0.446 86 H N 0.843 119.946 119.070 0.055 0.000 2.403 86 H HA 0.582 5.137 4.556 -0.002 0.000 0.298 86 H C 0.749 176.160 175.328 0.137 0.000 1.059 86 H CA 1.529 57.672 56.048 0.159 0.000 1.363 86 H CB 0.879 30.765 29.762 0.206 0.000 1.410 86 H HN 0.994 nan 8.280 nan 0.000 0.528 87 A N 0.081 122.951 122.820 0.084 0.000 2.608 87 A HA 0.525 4.844 4.320 -0.003 0.000 0.292 87 A C -1.813 175.622 177.584 -0.249 0.000 1.066 87 A CA -0.616 51.393 52.037 -0.046 0.000 0.676 87 A CB 0.936 19.705 19.000 -0.385 0.000 1.277 87 A HN 0.042 nan 8.150 nan 0.000 0.413 88 F N 0.185 120.116 119.950 -0.032 0.000 2.551 88 F HA 0.649 5.174 4.527 -0.004 0.000 0.316 88 F C 0.256 176.034 175.800 -0.037 0.000 1.089 88 F CA -0.585 57.423 58.000 0.013 0.000 0.915 88 F CB 2.606 41.635 39.000 0.048 0.000 1.186 88 F HN 0.642 nan 8.300 nan 0.000 0.456 89 V N -0.281 119.747 119.914 0.190 0.000 2.823 89 V HA 0.863 4.981 4.120 -0.003 0.000 0.312 89 V C -1.359 174.821 176.094 0.143 0.000 1.072 89 V CA -0.527 61.846 62.300 0.121 0.000 0.937 89 V CB 1.795 33.670 31.823 0.087 0.000 1.013 89 V HN 0.795 nan 8.190 nan 0.000 0.430 90 D N 2.894 123.354 120.400 0.100 0.000 2.898 90 D HA 0.489 5.127 4.640 -0.003 0.000 0.266 90 D C 1.139 177.469 176.300 0.050 0.000 1.173 90 D CA 0.216 54.266 54.000 0.084 0.000 1.078 90 D CB 0.896 41.753 40.800 0.095 0.000 1.326 90 D HN 0.727 nan 8.370 nan 0.000 0.622 91 G N -1.429 107.399 108.800 0.047 0.000 2.598 91 G HA2 -0.096 3.862 3.960 -0.003 0.000 0.215 91 G HA3 -0.096 3.862 3.960 -0.003 0.000 0.215 91 G C 0.744 175.672 174.900 0.046 0.000 1.131 91 G CA 0.370 45.492 45.100 0.036 0.000 0.785 91 G HN 0.569 nan 8.290 nan 0.000 0.539 92 N N -1.488 117.241 118.700 0.049 0.000 2.360 92 N HA 0.201 4.939 4.740 -0.003 0.000 0.211 92 N C 0.332 175.865 175.510 0.039 0.000 1.147 92 N CA -0.243 52.834 53.050 0.045 0.000 0.866 92 N CB 0.830 39.344 38.487 0.046 0.000 1.206 92 N HN 0.041 nan 8.380 nan 0.000 0.478 93 R N 0.441 120.966 120.500 0.041 0.000 2.771 93 R HA 0.566 4.904 4.340 -0.003 0.000 0.274 93 R C -1.440 174.882 176.300 0.036 0.000 0.987 93 R CA -0.609 55.512 56.100 0.035 0.000 0.908 93 R CB 2.411 32.729 30.300 0.031 0.000 1.213 93 R HN -0.078 nan 8.270 nan 0.000 0.468 94 I N 3.044 123.627 120.570 0.022 0.000 2.439 94 I HA 0.428 4.596 4.170 -0.003 0.000 0.285 94 I C -0.793 175.319 176.117 -0.009 0.000 1.021 94 I CA -0.477 60.817 61.300 -0.012 0.000 1.091 94 I CB 1.721 39.716 38.000 -0.008 0.000 1.242 94 I HN 0.371 nan 8.210 nan 0.000 0.439 95 I N 5.712 126.284 120.570 0.004 0.000 2.439 95 I HA 0.289 4.457 4.170 -0.003 0.000 0.285 95 I C -0.208 175.964 176.117 0.092 0.000 1.021 95 I CA -0.493 60.840 61.300 0.054 0.000 1.091 95 I CB 1.930 39.981 38.000 0.084 0.000 1.242 95 I HN 0.570 nan 8.210 nan 0.000 0.439 96 E N 4.147 124.413 120.200 0.110 0.000 2.194 96 E HA 0.193 4.541 4.350 -0.003 0.000 0.284 96 E C 0.573 177.404 176.600 0.385 0.000 1.035 96 E CA -0.166 56.380 56.400 0.242 0.000 0.836 96 E CB 0.981 30.880 29.700 0.332 0.000 1.070 96 E HN 0.734 nan 8.360 nan 0.000 0.401 97 T N 0.831 115.628 114.554 0.404 0.000 3.040 97 T HA 0.465 4.813 4.350 -0.003 0.000 0.250 97 T C 0.278 175.151 174.700 0.288 0.000 1.058 97 T CA -0.044 62.295 62.100 0.399 0.000 0.988 97 T CB 0.625 69.773 68.868 0.467 0.000 0.993 97 T HN 0.320 nan 8.240 nan 0.000 0.519 98 A N 2.026 124.963 122.820 0.195 0.000 2.547 98 A HA 0.719 5.037 4.320 -0.003 0.000 0.297 98 A C -3.190 174.344 177.584 -0.083 0.000 1.056 98 A CA -1.877 50.078 52.037 -0.137 0.000 0.688 98 A CB 1.298 20.403 19.000 0.175 0.000 1.282 98 A HN 0.038 nan 8.150 nan 0.000 0.400 99 P HA 0.096 nan 4.420 nan 0.000 0.267 99 P C 0.981 178.517 177.300 0.394 0.000 1.205 99 P CA 0.445 63.588 63.100 0.072 0.000 0.765 99 P CB 0.666 32.418 31.700 0.087 0.000 0.828 100 T N -1.746 113.052 114.554 0.406 0.000 3.113 100 T HA -0.075 4.273 4.350 -0.003 0.000 0.263 100 T C 0.943 175.861 174.700 0.363 0.000 1.143 100 T CA 0.771 63.049 62.100 0.297 0.000 1.090 100 T CB -0.585 68.459 68.868 0.295 0.000 0.922 100 T HN 0.243 nan 8.240 nan 0.000 0.521 101 D N 0.273 120.891 120.400 0.364 0.000 2.312 101 D HA 0.083 4.721 4.640 -0.003 0.000 0.211 101 D C -0.182 176.058 176.300 -0.100 0.000 0.964 101 D CA 0.736 54.843 54.000 0.179 0.000 0.877 101 D CB 0.048 40.854 40.800 0.009 0.000 0.924 101 D HN 0.505 nan 8.370 nan 0.000 0.515 102 Y N -0.254 120.105 120.300 0.098 0.000 2.549 102 Y HA 0.309 4.858 4.550 -0.001 0.000 0.339 102 Y C 0.448 176.121 175.900 -0.379 0.000 1.053 102 Y CA -1.663 56.325 58.100 -0.186 0.000 1.105 102 Y CB 0.946 39.342 38.460 -0.106 0.000 1.258 102 Y HN -0.285 nan 8.280 nan 0.000 0.478 103 L N 0.213 121.142 121.223 -0.489 0.000 2.476 103 L HA 0.735 5.074 4.340 -0.003 0.000 0.255 103 L C 0.263 176.963 176.870 -0.283 0.000 1.218 103 L CA -0.453 54.123 54.840 -0.440 0.000 0.819 103 L CB 0.171 42.011 42.059 -0.365 0.000 1.119 103 L HN 0.614 nan 8.230 nan 0.000 0.485 104 S N -2.049 113.412 115.700 -0.398 0.000 2.811 104 S HA 0.677 5.146 4.470 -0.003 0.000 0.311 104 S C -1.421 172.751 174.600 -0.714 0.000 1.152 104 S CA -0.704 56.855 58.200 -1.070 0.000 0.864 104 S CB 1.108 63.531 63.200 -1.295 0.000 1.226 104 S HN 0.647 nan 8.310 nan 0.000 0.541 105 W N 0.725 121.391 121.300 -1.057 0.000 2.374 105 W HA 0.647 5.303 4.660 -0.005 0.000 0.302 105 W C 0.479 176.754 176.519 -0.406 0.000 0.942 105 W CA -1.117 55.893 57.345 -0.558 0.000 1.666 105 W CB 0.563 29.758 29.460 -0.441 0.000 1.593 105 W HN 1.079 nan 8.180 nan 0.000 0.412 106 G N 0.134 108.872 108.800 -0.102 0.000 3.873 106 G HA2 0.354 4.312 3.960 -0.003 0.000 0.232 106 G HA3 0.354 4.312 3.960 -0.003 0.000 0.232 106 G C 0.479 175.308 174.900 -0.117 0.000 1.097 106 G CA 0.417 45.425 45.100 -0.153 0.000 0.889 106 G HN 0.285 nan 8.290 nan 0.000 0.532 107 A N 0.010 122.789 122.820 -0.070 0.000 2.605 107 A HA 0.674 4.992 4.320 -0.003 0.000 0.292 107 A C 1.082 178.627 177.584 -0.065 0.000 1.055 107 A CA 0.767 52.708 52.037 -0.159 0.000 0.969 107 A CB -0.131 18.822 19.000 -0.080 0.000 1.236 107 A HN 1.884 nan 8.150 nan 0.000 0.534 108 G N 0.473 109.245 108.800 -0.048 0.000 2.795 108 G HA2 -0.127 3.831 3.960 -0.003 0.000 0.664 108 G HA3 -0.127 3.831 3.960 -0.003 0.000 0.664 108 G C -1.406 173.432 174.900 -0.104 0.000 1.381 108 G CA -0.208 44.860 45.100 -0.053 0.000 0.853 108 G HN 0.143 nan 8.290 nan 0.000 0.545 109 P HA -0.079 nan 4.420 nan 0.000 0.220 109 P C 1.213 178.316 177.300 -0.329 0.000 1.148 109 P CA 1.869 64.771 63.100 -0.330 0.000 0.803 109 P CB -0.028 31.369 31.700 -0.504 0.000 0.782 110 Y N 0.162 120.432 120.300 -0.050 0.000 2.201 110 Y HA 0.108 4.657 4.550 -0.002 0.000 0.292 110 Y C 3.014 178.822 175.900 -0.154 0.000 1.119 110 Y CA 1.018 59.068 58.100 -0.084 0.000 1.127 110 Y CB -1.378 37.051 38.460 -0.052 0.000 1.019 110 Y HN -0.067 nan 8.280 nan 0.000 0.514 111 G N 0.241 109.069 108.800 0.047 0.000 2.440 111 G HA2 -0.292 3.667 3.960 -0.003 0.000 0.218 111 G HA3 -0.292 3.667 3.960 -0.003 0.000 0.218 111 G C 1.243 176.106 174.900 -0.062 0.000 1.154 111 G CA 1.336 46.429 45.100 -0.011 0.000 0.767 111 G HN 0.464 nan 8.290 nan 0.000 0.552 112 N N 0.059 118.754 118.700 -0.009 0.000 2.223 112 N HA -0.096 4.642 4.740 -0.003 0.000 0.185 112 N C 2.096 177.628 175.510 0.037 0.000 1.016 112 N CA 0.642 53.718 53.050 0.043 0.000 0.863 112 N CB -0.024 38.511 38.487 0.081 0.000 0.983 112 N HN 0.191 nan 8.380 nan 0.000 0.429 113 Q N 0.382 120.163 119.800 -0.031 0.000 2.436 113 Q HA -0.005 4.333 4.340 -0.003 0.000 0.209 113 Q C 1.210 177.219 176.000 0.014 0.000 0.965 113 Q CA 0.915 56.715 55.803 -0.005 0.000 0.910 113 Q CB 0.289 29.003 28.738 -0.040 0.000 0.980 113 Q HN 0.492 nan 8.270 nan 0.000 0.491 114 R N -1.875 118.485 120.500 -0.233 0.000 2.350 114 R HA 0.207 4.545 4.340 -0.003 0.000 0.199 114 R C -0.149 175.780 176.300 -0.618 0.000 0.876 114 R CA 0.143 55.850 56.100 -0.653 0.000 1.062 114 R CB 0.841 30.209 30.300 -1.554 0.000 1.263 114 R HN -0.026 nan 8.270 nan 0.000 0.641 115 F N 0.704 120.665 119.950 0.017 0.000 2.561 115 F HA 0.480 5.005 4.527 -0.003 0.000 0.321 115 F C 0.200 176.074 175.800 0.122 0.000 1.065 115 F CA -1.686 56.282 58.000 -0.055 0.000 0.934 115 F CB 0.898 39.832 39.000 -0.111 0.000 1.215 115 F HN -0.247 nan 8.300 nan 0.000 0.471 116 I N 2.735 123.427 120.570 0.204 0.000 2.496 116 I HA 0.103 4.271 4.170 -0.003 0.000 0.285 116 I C -0.150 176.160 176.117 0.321 0.000 1.080 116 I CA -0.061 61.281 61.300 0.070 0.000 1.404 116 I CB 0.233 38.181 38.000 -0.087 0.000 1.403 116 I HN 0.415 nan 8.210 nan 0.000 0.539 117 N N 6.406 125.441 118.700 0.559 0.000 2.437 117 N HA 0.371 5.109 4.740 -0.003 0.000 0.259 117 N C -1.013 174.701 175.510 0.339 0.000 0.983 117 N CA -0.224 53.084 53.050 0.430 0.000 0.937 117 N CB 2.090 40.730 38.487 0.256 0.000 1.122 117 N HN 0.189 nan 8.380 nan 0.000 0.499 118 V N 1.974 122.124 119.914 0.393 0.000 2.540 118 V HA 0.322 4.441 4.120 -0.003 0.000 0.302 118 V C -0.033 176.244 176.094 0.304 0.000 1.035 118 V CA -0.821 61.638 62.300 0.265 0.000 0.873 118 V CB 2.477 34.475 31.823 0.293 0.000 0.992 118 V HN 0.424 nan 8.190 nan 0.000 0.428 119 E N 3.834 124.035 120.200 0.002 0.000 2.166 119 E HA 0.511 4.859 4.350 -0.003 0.000 0.275 119 E C -0.866 175.827 176.600 0.155 0.000 0.941 119 E CA -0.485 55.920 56.400 0.007 0.000 0.784 119 E CB 2.638 32.105 29.700 -0.388 0.000 1.115 119 E HN 0.540 nan 8.360 nan 0.000 0.399 120 I N 3.113 123.795 120.570 0.186 0.000 2.301 120 I HA 0.089 4.257 4.170 -0.003 0.000 0.292 120 I C 0.172 176.373 176.117 0.139 0.000 1.046 120 I CA -0.642 60.753 61.300 0.158 0.000 1.282 120 I CB 0.932 38.981 38.000 0.082 0.000 1.409 120 I HN 0.062 nan 8.210 nan 0.000 0.484 121 V N 6.314 126.345 119.914 0.195 0.000 2.637 121 V HA 0.010 4.128 4.120 -0.003 0.000 0.296 121 V C 0.358 176.559 176.094 0.179 0.000 1.046 121 V CA -0.377 62.048 62.300 0.209 0.000 1.066 121 V CB 0.151 32.093 31.823 0.197 0.000 0.968 121 V HN 0.510 nan 8.190 nan 0.000 0.483 122 H N 2.175 121.207 119.070 -0.064 0.000 2.790 122 H HA 0.443 4.998 4.556 -0.003 0.000 0.358 122 H C 0.622 175.935 175.328 -0.024 0.000 1.103 122 H CA 0.191 56.203 56.048 -0.061 0.000 1.426 122 H CB 0.590 30.329 29.762 -0.039 0.000 1.424 122 H HN 0.895 nan 8.280 nan 0.000 0.599 123 T N -0.889 113.671 114.554 0.011 0.000 2.907 123 T HA 0.385 4.733 4.350 -0.003 0.000 0.290 123 T C 0.092 174.628 174.700 -0.273 0.000 1.066 123 T CA -0.882 61.186 62.100 -0.054 0.000 1.012 123 T CB 1.725 70.632 68.868 0.066 0.000 1.184 123 T HN 0.719 nan 8.240 nan 0.000 0.522 124 H N 0.208 119.430 119.070 0.253 0.000 2.865 124 H HA 0.327 4.882 4.556 -0.003 0.000 0.247 124 H C -0.937 174.504 175.328 0.188 0.000 1.181 124 H CA -0.397 55.795 56.048 0.241 0.000 0.975 124 H CB 0.494 30.366 29.762 0.182 0.000 1.899 124 H HN 0.905 nan 8.280 nan 0.000 0.651 125 D N -2.256 118.291 120.400 0.245 0.000 2.609 125 D HA 0.010 4.648 4.640 -0.003 0.000 0.239 125 D C 0.625 177.049 176.300 0.206 0.000 1.229 125 D CA -0.902 53.222 54.000 0.208 0.000 0.808 125 D CB 0.726 41.636 40.800 0.182 0.000 1.448 125 D HN -0.152 nan 8.370 nan 0.000 0.433 126 Y N 0.978 121.317 120.300 0.066 0.000 2.128 126 Y HA -0.220 4.328 4.550 -0.003 0.000 0.284 126 Y C 1.758 177.681 175.900 0.039 0.000 1.154 126 Y CA 2.476 60.584 58.100 0.014 0.000 1.149 126 Y CB -0.119 38.286 38.460 -0.092 0.000 0.976 126 Y HN 0.690 nan 8.280 nan 0.000 0.505 127 D N -1.142 119.418 120.400 0.268 0.000 2.117 127 D HA -0.161 4.478 4.640 -0.003 0.000 0.198 127 D C 2.198 178.583 176.300 0.141 0.000 0.982 127 D CA 1.728 55.884 54.000 0.261 0.000 0.828 127 D CB -0.152 40.831 40.800 0.307 0.000 0.967 127 D HN 0.314 nan 8.370 nan 0.000 0.464 128 S N -0.767 115.009 115.700 0.126 0.000 2.368 128 S HA -0.131 4.337 4.470 -0.003 0.000 0.225 128 S C 1.633 176.244 174.600 0.019 0.000 1.030 128 S CA 0.682 58.934 58.200 0.086 0.000 0.999 128 S CB -0.507 62.761 63.200 0.114 0.000 0.844 128 S HN 0.406 nan 8.310 nan 0.000 0.459 129 F N 2.493 122.353 119.950 -0.150 0.000 2.102 129 F HA -0.115 4.410 4.527 -0.003 0.000 0.298 129 F C 2.342 177.959 175.800 -0.305 0.000 1.105 129 F CA 1.151 58.971 58.000 -0.299 0.000 1.239 129 F CB -0.671 38.050 39.000 -0.464 0.000 0.991 129 F HN 0.178 nan 8.300 nan 0.000 0.474 130 A N 0.873 123.541 122.820 -0.255 0.000 1.883 130 A HA -0.236 4.083 4.320 -0.003 0.000 0.217 130 A C 2.306 179.781 177.584 -0.181 0.000 1.186 130 A CA 1.990 53.867 52.037 -0.267 0.000 0.624 130 A CB -0.845 18.126 19.000 -0.048 0.000 0.822 130 A HN 0.490 nan 8.150 nan 0.000 0.444 131 R N 0.055 120.515 120.500 -0.068 0.000 2.096 131 R HA -0.130 4.208 4.340 -0.003 0.000 0.235 131 R C 2.642 178.900 176.300 -0.070 0.000 1.127 131 R CA 1.711 57.799 56.100 -0.020 0.000 0.968 131 R CB -0.467 29.852 30.300 0.030 0.000 0.861 131 R HN 0.749 nan 8.270 nan 0.000 0.440 132 S N 0.334 115.937 115.700 -0.163 0.000 2.402 132 S HA -0.110 4.358 4.470 -0.003 0.000 0.229 132 S C 2.028 176.529 174.600 -0.166 0.000 1.021 132 S CA 0.901 59.011 58.200 -0.149 0.000 0.974 132 S CB -0.033 63.060 63.200 -0.178 0.000 0.800 132 S HN 0.091 nan 8.310 nan 0.000 0.484 133 M N 2.239 121.618 119.600 -0.369 0.000 2.099 133 M HA 0.050 4.528 4.480 -0.003 0.000 0.262 133 M C 2.244 178.544 176.300 -0.001 0.000 1.067 133 M CA 1.479 56.618 55.300 -0.268 0.000 1.124 133 M CB -1.983 30.261 32.600 -0.594 0.000 1.353 133 M HN 0.447 nan 8.290 nan 0.000 0.410 134 N N 1.173 119.874 118.700 0.002 0.000 2.104 134 N HA -0.172 4.566 4.740 -0.003 0.000 0.190 134 N C 1.303 176.879 175.510 0.111 0.000 1.024 134 N CA 1.622 54.741 53.050 0.116 0.000 0.853 134 N CB -0.109 38.463 38.487 0.142 0.000 1.008 134 N HN 0.254 nan 8.380 nan 0.000 0.424 135 N N -0.656 118.093 118.700 0.082 0.000 2.142 135 N HA -0.161 4.577 4.740 -0.003 0.000 0.186 135 N C 1.477 177.058 175.510 0.118 0.000 1.023 135 N CA 0.849 53.951 53.050 0.086 0.000 0.852 135 N CB -0.745 37.780 38.487 0.063 0.000 0.998 135 N HN 0.416 nan 8.380 nan 0.000 0.424 136 Y N 1.520 121.858 120.300 0.065 0.000 2.097 136 Y HA -0.197 4.351 4.550 -0.003 0.000 0.282 136 Y C 2.307 178.298 175.900 0.151 0.000 1.152 136 Y CA 2.070 60.240 58.100 0.117 0.000 1.136 136 Y CB -0.404 38.111 38.460 0.093 0.000 0.975 136 Y HN 0.089 nan 8.280 nan 0.000 0.498 137 A N -0.368 122.635 122.820 0.306 0.000 1.933 137 A HA -0.221 4.097 4.320 -0.003 0.000 0.218 137 A C 2.136 179.760 177.584 0.066 0.000 1.175 137 A CA 1.919 54.088 52.037 0.220 0.000 0.628 137 A CB -0.942 18.181 19.000 0.204 0.000 0.814 137 A HN 0.636 nan 8.150 nan 0.000 0.444 138 D N -1.858 118.572 120.400 0.051 0.000 2.097 138 D HA -0.171 4.467 4.640 -0.003 0.000 0.197 138 D C 1.748 178.042 176.300 -0.010 0.000 0.984 138 D CA 1.477 55.475 54.000 -0.003 0.000 0.826 138 D CB -0.151 40.652 40.800 0.004 0.000 0.973 138 D HN 0.498 nan 8.370 nan 0.000 0.460 139 Y N 1.627 121.858 120.300 -0.114 0.000 2.128 139 Y HA -0.236 4.312 4.550 -0.003 0.000 0.284 139 Y C 2.215 178.028 175.900 -0.145 0.000 1.154 139 Y CA 2.078 60.097 58.100 -0.136 0.000 1.149 139 Y CB -0.553 37.799 38.460 -0.179 0.000 0.976 139 Y HN -0.004 nan 8.280 nan 0.000 0.505 140 A N 0.429 123.131 122.820 -0.196 0.000 1.883 140 A HA -0.168 4.150 4.320 -0.003 0.000 0.217 140 A C 2.451 179.979 177.584 -0.093 0.000 1.186 140 A CA 2.229 54.165 52.037 -0.169 0.000 0.624 140 A CB -1.609 17.359 19.000 -0.054 0.000 0.822 140 A HN 0.616 nan 8.150 nan 0.000 0.444 141 A N -1.183 121.607 122.820 -0.048 0.000 1.933 141 A HA -0.095 4.223 4.320 -0.003 0.000 0.218 141 A C 2.296 179.871 177.584 -0.014 0.000 1.175 141 A CA 2.344 54.389 52.037 0.013 0.000 0.628 141 A CB -1.301 17.688 19.000 -0.018 0.000 0.814 141 A HN 0.448 nan 8.150 nan 0.000 0.444 142 T N -0.006 114.478 114.554 -0.116 0.000 2.684 142 T HA -0.157 4.191 4.350 -0.003 0.000 0.267 142 T C 2.109 176.740 174.700 -0.114 0.000 1.036 142 T CA 1.628 63.642 62.100 -0.144 0.000 1.148 142 T CB -0.245 68.501 68.868 -0.204 0.000 0.863 142 T HN 0.474 nan 8.240 nan 0.000 0.436 143 Q N 0.788 120.468 119.800 -0.199 0.000 2.084 143 Q HA 0.082 4.421 4.340 -0.003 0.000 0.202 143 Q C 2.516 178.619 176.000 0.173 0.000 0.978 143 Q CA 1.038 56.828 55.803 -0.021 0.000 0.844 143 Q CB -0.777 27.884 28.738 -0.129 0.000 0.898 143 Q HN 0.493 nan 8.270 nan 0.000 0.426 144 L N 0.569 121.857 121.223 0.108 0.000 2.046 144 L HA -0.224 4.115 4.340 -0.003 0.000 0.208 144 L C 2.744 179.742 176.870 0.213 0.000 1.077 144 L CA 1.444 56.373 54.840 0.148 0.000 0.747 144 L CB -0.491 41.613 42.059 0.075 0.000 0.896 144 L HN 0.311 nan 8.230 nan 0.000 0.432 145 Q N -0.572 119.354 119.800 0.209 0.000 2.050 145 Q HA -0.281 4.057 4.340 -0.003 0.000 0.202 145 Q C 2.340 178.373 176.000 0.056 0.000 0.980 145 Q CA 1.952 57.829 55.803 0.124 0.000 0.840 145 Q CB -0.278 28.444 28.738 -0.026 0.000 0.898 145 Q HN 0.470 nan 8.270 nan 0.000 0.424 146 Y N -0.134 120.098 120.300 -0.114 0.000 2.224 146 Y HA -0.239 4.309 4.550 -0.003 0.000 0.289 146 Y C 0.925 176.624 175.900 -0.335 0.000 1.146 146 Y CA 1.577 59.519 58.100 -0.264 0.000 1.182 146 Y CB -0.211 38.015 38.460 -0.391 0.000 0.983 146 Y HN 0.194 nan 8.280 nan 0.000 0.524 147 Y N 0.644 120.867 120.300 -0.127 0.000 2.461 147 Y HA 0.130 4.678 4.550 -0.003 0.000 0.277 147 Y C 1.043 176.869 175.900 -0.124 0.000 1.182 147 Y CA 0.231 58.212 58.100 -0.198 0.000 1.276 147 Y CB -0.747 37.650 38.460 -0.106 0.000 1.087 147 Y HN 0.205 nan 8.280 nan 0.000 0.519 148 N N 0.779 119.487 118.700 0.014 0.000 2.725 148 N HA -0.222 4.517 4.740 -0.003 0.000 0.251 148 N C -1.339 174.208 175.510 0.061 0.000 1.031 148 N CA 0.461 53.531 53.050 0.033 0.000 0.720 148 N CB -1.292 37.186 38.487 -0.015 0.000 0.930 148 N HN 0.388 nan 8.380 nan 0.000 0.543 149 L N -0.186 121.088 121.223 0.085 0.000 2.334 149 L HA 0.480 4.818 4.340 -0.003 0.000 0.272 149 L C 0.721 177.566 176.870 -0.041 0.000 1.020 149 L CA -0.870 53.991 54.840 0.036 0.000 0.812 149 L CB 1.530 43.615 42.059 0.043 0.000 1.264 149 L HN 0.030 nan 8.230 nan 0.000 0.439 150 K N 2.519 122.852 120.400 -0.112 0.000 2.164 150 K HA 0.432 4.750 4.320 -0.003 0.000 0.258 150 K C -2.462 173.969 176.600 -0.280 0.000 0.951 150 K CA -1.738 54.350 56.287 -0.332 0.000 0.844 150 K CB 1.471 33.878 32.500 -0.155 0.000 1.099 150 K HN 0.274 nan 8.250 nan 0.000 0.435 151 P HA 0.015 nan 4.420 nan 0.000 0.267 151 P C -1.103 176.305 177.300 0.181 0.000 1.205 151 P CA 0.265 63.318 63.100 -0.078 0.000 0.765 151 P CB 0.591 32.199 31.700 -0.154 0.000 0.828 152 D N 1.401 121.930 120.400 0.215 0.000 2.738 152 D HA 0.122 4.760 4.640 -0.003 0.000 0.218 152 D C -1.057 175.194 176.300 -0.081 0.000 1.345 152 D CA -0.322 53.736 54.000 0.096 0.000 0.943 152 D CB 1.379 42.189 40.800 0.016 0.000 1.514 152 D HN 0.079 nan 8.370 nan 0.000 0.585 153 S N 2.283 117.749 115.700 -0.390 0.000 2.510 153 S HA 0.512 4.981 4.470 -0.003 0.000 0.279 153 S C 1.006 175.301 174.600 -0.509 0.000 1.284 153 S CA 0.163 58.014 58.200 -0.581 0.000 1.059 153 S CB 0.820 63.419 63.200 -1.003 0.000 0.901 153 S HN 0.505 nan 8.310 nan 0.000 0.491 154 A N 3.976 126.376 122.820 -0.700 0.000 2.251 154 A HA 0.214 4.532 4.320 -0.003 0.000 0.209 154 A C 1.638 178.762 177.584 -0.767 0.000 1.187 154 A CA 0.372 51.783 52.037 -1.043 0.000 0.823 154 A CB -0.392 17.200 19.000 -2.347 0.000 0.846 154 A HN 0.865 nan 8.150 nan 0.000 0.486 155 E N 1.204 121.153 120.200 -0.418 0.000 2.110 155 E HA -0.145 4.203 4.350 -0.003 0.000 0.193 155 E C 1.397 178.008 176.600 0.018 0.000 0.988 155 E CA 1.741 58.045 56.400 -0.160 0.000 0.804 155 E CB -0.050 29.634 29.700 -0.027 0.000 0.745 155 E HN 0.582 nan 8.360 nan 0.000 0.458 156 N N -0.265 118.370 118.700 -0.109 0.000 2.368 156 N HA -0.017 4.722 4.740 -0.003 0.000 0.178 156 N C 0.151 175.636 175.510 -0.042 0.000 1.076 156 N CA 1.090 54.145 53.050 0.008 0.000 0.889 156 N CB 0.615 39.076 38.487 -0.044 0.000 1.040 156 N HN 0.321 nan 8.380 nan 0.000 0.463 157 D N -1.622 118.491 120.400 -0.479 0.000 2.516 157 D HA 0.135 4.773 4.640 -0.003 0.000 0.241 157 D C 0.900 176.490 176.300 -1.183 0.000 1.246 157 D CA 0.078 53.708 54.000 -0.616 0.000 0.808 157 D CB -0.215 40.407 40.800 -0.296 0.000 1.147 157 D HN 0.052 nan 8.370 nan 0.000 0.527 158 G N 1.113 108.777 108.800 -1.892 0.000 2.225 158 G HA2 -0.323 3.635 3.960 -0.003 0.000 0.267 158 G HA3 -0.323 3.635 3.960 -0.003 0.000 0.267 158 G C -0.089 174.503 174.900 -0.515 0.000 1.024 158 G CA 0.242 44.485 45.100 -1.430 0.000 0.784 158 G HN 0.498 nan 8.290 nan 0.000 0.507 159 R N -0.959 119.219 120.500 -0.537 0.000 2.628 159 R HA 0.714 5.052 4.340 -0.003 0.000 0.288 159 R C 0.487 176.637 176.300 -0.249 0.000 0.980 159 R CA 0.058 56.046 56.100 -0.186 0.000 0.891 159 R CB 2.121 32.336 30.300 -0.140 0.000 1.188 159 R HN 1.302 nan 8.270 nan 0.000 0.450 160 G N -0.233 108.568 108.800 0.000 0.000 2.302 160 G HA2 -0.108 3.851 3.960 -0.003 0.000 0.276 160 G HA3 -0.108 3.851 3.960 -0.003 0.000 0.276 160 G C 0.068 175.100 174.900 0.219 0.000 1.316 160 G CA -0.118 44.974 45.100 -0.013 0.000 0.988 160 G HN 0.527 nan 8.290 nan 0.000 0.479 161 T N -2.997 111.632 114.554 0.125 0.000 2.975 161 T HA 0.507 4.855 4.350 -0.003 0.000 0.257 161 T C 0.262 175.083 174.700 0.202 0.000 1.003 161 T CA 0.895 63.121 62.100 0.210 0.000 0.932 161 T CB 0.638 69.575 68.868 0.116 0.000 1.087 161 T HN 1.220 nan 8.240 nan 0.000 0.512 162 V N 1.920 121.902 119.914 0.114 0.000 2.407 162 V HA 0.566 4.684 4.120 -0.003 0.000 0.291 162 V C -1.578 174.496 176.094 -0.034 0.000 1.018 162 V CA -1.136 61.267 62.300 0.171 0.000 0.842 162 V CB 0.948 32.994 31.823 0.372 0.000 0.996 162 V HN 0.447 nan 8.190 nan 0.000 0.426 163 W N 2.715 123.898 121.300 -0.195 0.000 2.600 163 W HA 0.608 5.266 4.660 -0.002 0.000 0.325 163 W C 0.684 177.034 176.519 -0.283 0.000 1.034 163 W CA -0.591 56.574 57.345 -0.301 0.000 1.226 163 W CB 1.941 31.065 29.460 -0.560 0.000 1.379 163 W HN 0.647 nan 8.180 nan 0.000 0.466 164 T N -2.276 112.154 114.554 -0.207 0.000 2.860 164 T HA 0.047 4.395 4.350 -0.003 0.000 0.299 164 T C 1.011 175.694 174.700 -0.029 0.000 1.045 164 T CA 0.062 62.009 62.100 -0.256 0.000 1.071 164 T CB 0.999 69.561 68.868 -0.511 0.000 0.985 164 T HN 0.668 nan 8.240 nan 0.000 0.537 165 H N 1.309 120.269 119.070 -0.184 0.000 2.387 165 H HA -0.093 4.461 4.556 -0.003 0.000 0.299 165 H C 2.396 177.764 175.328 0.066 0.000 1.099 165 H CA 1.260 57.270 56.048 -0.063 0.000 1.315 165 H CB -0.374 29.370 29.762 -0.030 0.000 1.380 165 H HN 0.833 nan 8.280 nan 0.000 0.513 166 A N 0.843 123.775 122.820 0.186 0.000 1.917 166 A HA -0.216 4.102 4.320 -0.003 0.000 0.219 166 A C 2.567 180.274 177.584 0.204 0.000 1.182 166 A CA 1.720 53.867 52.037 0.183 0.000 0.633 166 A CB -1.202 17.951 19.000 0.256 0.000 0.819 166 A HN 0.610 nan 8.150 nan 0.000 0.448 167 A N -0.222 122.733 122.820 0.224 0.000 1.930 167 A HA -0.051 4.267 4.320 -0.003 0.000 0.217 167 A C 2.119 180.074 177.584 0.619 0.000 1.175 167 A CA 1.447 53.704 52.037 0.366 0.000 0.627 167 A CB -0.589 18.522 19.000 0.185 0.000 0.815 167 A HN 0.517 nan 8.150 nan 0.000 0.443 168 I N -0.241 120.673 120.570 0.573 0.000 2.179 168 I HA -0.247 3.921 4.170 -0.003 0.000 0.242 168 I C 2.700 179.024 176.117 0.346 0.000 1.088 168 I CA 1.534 63.105 61.300 0.453 0.000 1.357 168 I CB -0.433 37.713 38.000 0.243 0.000 1.051 168 I HN 0.229 nan 8.210 nan 0.000 0.409 169 S N 0.901 116.787 115.700 0.310 0.000 2.370 169 S HA -0.176 4.293 4.470 -0.003 0.000 0.226 169 S C 1.778 176.443 174.600 0.108 0.000 1.033 169 S CA 1.494 59.821 58.200 0.210 0.000 1.011 169 S CB -0.386 62.921 63.200 0.178 0.000 0.852 169 S HN 0.440 nan 8.310 nan 0.000 0.457 170 N N 0.401 119.124 118.700 0.040 0.000 2.135 170 N HA 0.057 4.795 4.740 -0.003 0.000 0.186 170 N C 1.261 176.599 175.510 -0.285 0.000 1.027 170 N CA 1.168 54.083 53.050 -0.225 0.000 0.849 170 N CB -0.307 37.881 38.487 -0.499 0.000 1.002 170 N HN 0.387 nan 8.380 nan 0.000 0.425 171 F N -0.082 119.970 119.950 0.170 0.000 2.559 171 F HA 0.304 4.829 4.527 -0.003 0.000 0.286 171 F C 1.982 177.859 175.800 0.128 0.000 1.108 171 F CA 0.172 58.274 58.000 0.169 0.000 1.436 171 F CB 0.089 39.245 39.000 0.259 0.000 1.130 171 F HN -0.110 nan 8.300 nan 0.000 0.584 172 L N -1.447 119.951 121.223 0.292 0.000 2.500 172 L HA 0.459 4.797 4.340 -0.003 0.000 0.219 172 L C 1.349 178.203 176.870 -0.027 0.000 1.057 172 L CA 0.445 55.327 54.840 0.071 0.000 0.854 172 L CB -0.663 41.447 42.059 0.084 0.000 1.078 172 L HN 0.223 nan 8.230 nan 0.000 0.480 173 G N 0.226 109.100 108.800 0.123 0.000 2.642 173 G HA2 -0.029 3.929 3.960 -0.003 0.000 0.231 173 G HA3 -0.029 3.929 3.960 -0.003 0.000 0.231 173 G C 0.729 175.841 174.900 0.354 0.000 1.338 173 G CA -0.228 44.974 45.100 0.170 0.000 0.883 173 G HN 0.767 nan 8.290 nan 0.000 0.570 174 G N -2.646 106.367 108.800 0.356 0.000 2.184 174 G HA2 0.239 4.197 3.960 -0.003 0.000 0.264 174 G HA3 0.239 4.197 3.960 -0.003 0.000 0.264 174 G C 1.096 176.080 174.900 0.139 0.000 0.975 174 G CA 2.093 47.340 45.100 0.244 0.000 0.642 174 G HN 2.805 nan 8.290 nan 0.000 0.536 175 T N -0.970 113.691 114.554 0.179 0.000 2.827 175 T HA 0.500 4.849 4.350 -0.003 0.000 0.328 175 T C -0.539 174.276 174.700 0.193 0.000 1.598 175 T CA 0.879 63.088 62.100 0.182 0.000 1.043 175 T CB 1.240 70.266 68.868 0.263 0.000 1.447 175 T HN 0.475 nan 8.240 nan 0.000 0.491 176 D N -0.676 119.852 120.400 0.213 0.000 2.520 176 D HA 0.186 4.824 4.640 -0.003 0.000 0.223 176 D C 0.202 176.584 176.300 0.137 0.000 1.186 176 D CA -0.155 53.940 54.000 0.159 0.000 0.821 176 D CB -0.252 40.616 40.800 0.113 0.000 1.072 176 D HN 0.627 nan 8.370 nan 0.000 0.518 177 H N 0.420 119.371 119.070 -0.199 0.000 2.815 177 H HA 0.407 4.961 4.556 -0.003 0.000 0.350 177 H C 0.391 175.557 175.328 -0.270 0.000 1.080 177 H CA 0.190 56.016 56.048 -0.370 0.000 1.433 177 H CB 1.540 30.833 29.762 -0.782 0.000 1.432 177 H HN 0.256 nan 8.280 nan 0.000 0.592 178 A N 3.109 125.926 122.820 -0.005 0.000 2.503 178 A HA 0.009 4.327 4.320 -0.003 0.000 0.263 178 A C 0.214 177.857 177.584 0.098 0.000 1.258 178 A CA -0.565 51.517 52.037 0.075 0.000 0.936 178 A CB -0.075 18.977 19.000 0.087 0.000 1.070 178 A HN 0.795 nan 8.150 nan 0.000 0.522 179 D N 0.484 120.922 120.400 0.065 0.000 2.400 179 D HA 0.067 4.705 4.640 -0.003 0.000 0.238 179 D C -2.333 173.937 176.300 -0.050 0.000 1.157 179 D CA -1.009 53.039 54.000 0.080 0.000 0.889 179 D CB 0.931 41.832 40.800 0.168 0.000 1.199 179 D HN 0.172 nan 8.370 nan 0.000 0.436 180 P HA 0.100 nan 4.420 nan 0.000 0.263 180 P C 0.466 177.811 177.300 0.076 0.000 1.448 180 P CA 0.026 63.143 63.100 0.028 0.000 0.983 180 P CB -0.062 31.668 31.700 0.050 0.000 1.481 181 H N 0.297 119.445 119.070 0.130 0.000 2.290 181 H HA -0.190 4.364 4.556 -0.003 0.000 0.298 181 H C 2.275 177.671 175.328 0.113 0.000 1.087 181 H CA 2.085 58.200 56.048 0.112 0.000 1.291 181 H CB -0.213 29.585 29.762 0.061 0.000 1.369 181 H HN 0.125 nan 8.280 nan 0.000 0.492 182 Q N 0.081 120.023 119.800 0.236 0.000 2.119 182 Q HA -0.185 4.153 4.340 -0.003 0.000 0.201 182 Q C 2.050 178.146 176.000 0.160 0.000 0.972 182 Q CA 1.489 57.388 55.803 0.160 0.000 0.847 182 Q CB -0.526 28.292 28.738 0.134 0.000 0.903 182 Q HN 0.589 nan 8.270 nan 0.000 0.433 183 Y N 0.345 120.707 120.300 0.103 0.000 2.097 183 Y HA -0.228 4.321 4.550 -0.002 0.000 0.282 183 Y C 1.647 177.640 175.900 0.156 0.000 1.152 183 Y CA 2.044 60.196 58.100 0.087 0.000 1.136 183 Y CB -0.366 38.105 38.460 0.017 0.000 0.975 183 Y HN 0.173 nan 8.280 nan 0.000 0.498 184 L N -0.309 120.939 121.223 0.043 0.000 2.046 184 L HA -0.218 4.120 4.340 -0.003 0.000 0.208 184 L C 2.659 179.544 176.870 0.025 0.000 1.077 184 L CA 1.503 56.399 54.840 0.093 0.000 0.747 184 L CB -0.639 41.616 42.059 0.328 0.000 0.896 184 L HN 0.146 nan 8.230 nan 0.000 0.432 185 R N 0.245 120.770 120.500 0.040 0.000 2.105 185 R HA -0.158 4.180 4.340 -0.003 0.000 0.239 185 R C 2.577 178.821 176.300 -0.094 0.000 1.135 185 R CA 1.770 57.871 56.100 0.002 0.000 0.967 185 R CB -0.461 29.856 30.300 0.029 0.000 0.861 185 R HN 0.489 nan 8.270 nan 0.000 0.442 186 S N -0.121 115.486 115.700 -0.156 0.000 2.474 186 S HA -0.121 4.348 4.470 -0.003 0.000 0.235 186 S C 1.188 175.477 174.600 -0.517 0.000 0.997 186 S CA 0.847 58.884 58.200 -0.272 0.000 0.949 186 S CB -0.150 62.910 63.200 -0.235 0.000 0.766 186 S HN 0.398 nan 8.310 nan 0.000 0.517 187 H N 1.482 120.236 119.070 -0.528 0.000 2.487 187 H HA 0.317 4.871 4.556 -0.003 0.000 0.290 187 H C -0.189 174.827 175.328 -0.521 0.000 1.081 187 H CA 0.004 55.575 56.048 -0.794 0.000 1.116 187 H CB -0.402 28.241 29.762 -1.865 0.000 1.560 187 H HN 0.550 nan 8.280 nan 0.000 0.548 188 N N -0.028 118.569 118.700 -0.172 0.000 2.725 188 N HA -0.268 4.471 4.740 -0.003 0.000 0.249 188 N C -0.797 174.776 175.510 0.106 0.000 1.103 188 N CA 0.505 53.535 53.050 -0.033 0.000 0.707 188 N CB -1.203 37.274 38.487 -0.017 0.000 1.043 188 N HN 0.372 nan 8.380 nan 0.000 0.553 189 Y N 0.254 120.523 120.300 -0.052 0.000 2.857 189 Y HA 0.773 5.321 4.550 -0.003 0.000 0.318 189 Y C -0.435 175.517 175.900 0.087 0.000 1.313 189 Y CA -0.214 57.926 58.100 0.067 0.000 1.117 189 Y CB 1.728 40.325 38.460 0.227 0.000 1.344 189 Y HN 0.104 nan 8.280 nan 0.000 0.525 190 S N -0.574 114.962 115.700 -0.273 0.000 2.567 190 S HA 0.169 4.637 4.470 -0.003 0.000 0.270 190 S C -0.409 174.119 174.600 -0.119 0.000 1.152 190 S CA -0.636 57.509 58.200 -0.091 0.000 0.835 190 S CB 0.761 63.909 63.200 -0.087 0.000 1.115 190 S HN 0.776 nan 8.310 nan 0.000 0.459 191 Y N 2.077 122.391 120.300 0.023 0.000 2.224 191 Y HA 0.038 4.587 4.550 -0.003 0.000 0.289 191 Y C 2.423 178.336 175.900 0.022 0.000 1.146 191 Y CA 2.394 60.516 58.100 0.036 0.000 1.182 191 Y CB -0.902 37.619 38.460 0.102 0.000 0.983 191 Y HN 0.925 nan 8.280 nan 0.000 0.524 192 A N 0.395 123.128 122.820 -0.146 0.000 1.917 192 A HA -0.256 4.062 4.320 -0.003 0.000 0.219 192 A C 2.082 179.536 177.584 -0.215 0.000 1.182 192 A CA 2.150 54.065 52.037 -0.204 0.000 0.633 192 A CB -0.745 18.212 19.000 -0.073 0.000 0.819 192 A HN 0.669 nan 8.150 nan 0.000 0.448 193 E N -0.924 119.094 120.200 -0.303 0.000 2.072 193 E HA -0.140 4.208 4.350 -0.003 0.000 0.191 193 E C 1.952 178.441 176.600 -0.185 0.000 0.985 193 E CA 1.035 57.239 56.400 -0.325 0.000 0.801 193 E CB -0.252 29.027 29.700 -0.700 0.000 0.750 193 E HN 0.483 nan 8.360 nan 0.000 0.452 194 L N 0.429 121.522 121.223 -0.217 0.000 2.012 194 L HA -0.220 4.118 4.340 -0.003 0.000 0.210 194 L C 2.237 179.106 176.870 -0.002 0.000 1.073 194 L CA 1.767 56.657 54.840 0.083 0.000 0.748 194 L CB -0.657 41.494 42.059 0.153 0.000 0.891 194 L HN 0.149 nan 8.230 nan 0.000 0.431 195 Y N 0.133 120.229 120.300 -0.340 0.000 2.181 195 Y HA -0.268 4.280 4.550 -0.003 0.000 0.288 195 Y C 2.365 178.232 175.900 -0.054 0.000 1.146 195 Y CA 2.060 59.995 58.100 -0.275 0.000 1.164 195 Y CB -0.406 37.717 38.460 -0.563 0.000 0.982 195 Y HN 0.411 nan 8.280 nan 0.000 0.515 196 D N -0.228 120.152 120.400 -0.034 0.000 2.149 196 D HA -0.196 4.442 4.640 -0.003 0.000 0.198 196 D C 2.036 178.363 176.300 0.045 0.000 0.990 196 D CA 1.207 55.232 54.000 0.042 0.000 0.839 196 D CB -0.295 40.584 40.800 0.131 0.000 0.948 196 D HN 0.382 nan 8.370 nan 0.000 0.460 197 L N 0.140 121.405 121.223 0.070 0.000 2.072 197 L HA 0.025 4.363 4.340 -0.003 0.000 0.205 197 L C 2.128 179.019 176.870 0.034 0.000 1.079 197 L CA 1.188 56.105 54.840 0.129 0.000 0.752 197 L CB -0.378 41.816 42.059 0.225 0.000 0.906 197 L HN 0.132 nan 8.230 nan 0.000 0.436 198 I N -1.840 118.715 120.570 -0.025 0.000 2.163 198 I HA -0.377 3.791 4.170 -0.003 0.000 0.243 198 I C 2.329 178.348 176.117 -0.164 0.000 1.085 198 I CA 1.710 62.969 61.300 -0.069 0.000 1.347 198 I CB -0.497 37.461 38.000 -0.070 0.000 1.044 198 I HN 0.286 nan 8.210 nan 0.000 0.408 199 Y N 1.480 121.507 120.300 -0.455 0.000 2.097 199 Y HA -0.332 4.217 4.550 -0.003 0.000 0.282 199 Y C 2.675 178.354 175.900 -0.368 0.000 1.152 199 Y CA 2.254 60.099 58.100 -0.425 0.000 1.136 199 Y CB -0.274 37.898 38.460 -0.481 0.000 0.975 199 Y HN 0.183 nan 8.280 nan 0.000 0.498 200 E N 0.076 120.015 120.200 -0.436 0.000 2.058 200 E HA -0.263 4.086 4.350 -0.003 0.000 0.194 200 E C 2.108 178.487 176.600 -0.368 0.000 0.997 200 E CA 1.724 57.729 56.400 -0.659 0.000 0.801 200 E CB -0.125 29.284 29.700 -0.485 0.000 0.746 200 E HN 0.456 nan 8.360 nan 0.000 0.450 201 K N -0.482 119.772 120.400 -0.244 0.000 2.097 201 K HA -0.196 4.122 4.320 -0.003 0.000 0.206 201 K C 2.152 178.609 176.600 -0.238 0.000 1.049 201 K CA 1.382 57.512 56.287 -0.261 0.000 0.933 201 K CB -0.352 32.038 32.500 -0.184 0.000 0.717 201 K HN 0.266 nan 8.250 nan 0.000 0.442 202 Y N 1.826 121.939 120.300 -0.312 0.000 2.165 202 Y HA -0.214 4.334 4.550 -0.003 0.000 0.286 202 Y C 1.768 177.479 175.900 -0.314 0.000 1.155 202 Y CA 1.419 59.339 58.100 -0.299 0.000 1.164 202 Y CB -0.182 38.083 38.460 -0.326 0.000 0.978 202 Y HN -0.067 nan 8.280 nan 0.000 0.513 203 L N -0.480 120.544 121.223 -0.332 0.000 2.141 203 L HA -0.207 4.131 4.340 -0.003 0.000 0.209 203 L C 2.352 179.041 176.870 -0.301 0.000 1.094 203 L CA 1.186 55.830 54.840 -0.326 0.000 0.763 203 L CB -0.501 41.402 42.059 -0.260 0.000 0.908 203 L HN 0.297 nan 8.230 nan 0.000 0.437 204 I N -0.151 120.235 120.570 -0.306 0.000 2.202 204 I HA -0.270 3.898 4.170 -0.003 0.000 0.242 204 I C 2.493 178.438 176.117 -0.286 0.000 1.091 204 I CA 1.370 62.501 61.300 -0.281 0.000 1.368 204 I CB -0.222 37.560 38.000 -0.362 0.000 1.058 204 I HN 0.169 nan 8.210 nan 0.000 0.410 205 K N 0.212 120.413 120.400 -0.332 0.000 2.147 205 K HA -0.141 4.177 4.320 -0.003 0.000 0.205 205 K C 1.676 178.081 176.600 -0.325 0.000 1.049 205 K CA 1.905 58.006 56.287 -0.309 0.000 0.936 205 K CB -0.286 32.031 32.500 -0.305 0.000 0.722 205 K HN 0.456 nan 8.250 nan 0.000 0.446 206 T N -1.070 113.222 114.554 -0.437 0.000 3.188 206 T HA 0.130 4.478 4.350 -0.003 0.000 0.250 206 T C -0.030 174.525 174.700 -0.243 0.000 1.077 206 T CA -0.373 61.495 62.100 -0.387 0.000 0.967 206 T CB 0.061 68.582 68.868 -0.579 0.000 1.006 206 T HN -0.002 nan 8.240 nan 0.000 0.552 207 K N 0.854 121.130 120.400 -0.206 0.000 3.125 207 K HA -0.208 4.110 4.320 -0.003 0.000 0.268 207 K C 0.489 177.028 176.600 -0.103 0.000 1.078 207 K CA 0.741 56.947 56.287 -0.135 0.000 0.775 207 K CB -2.342 30.094 32.500 -0.106 0.000 1.253 207 K HN 0.646 nan 8.250 nan 0.000 0.486 208 Q N -0.698 119.034 119.800 -0.112 0.000 2.402 208 Q HA 0.106 4.444 4.340 -0.003 0.000 0.231 208 Q C 1.034 177.025 176.000 -0.015 0.000 0.888 208 Q CA 0.900 56.668 55.803 -0.058 0.000 0.938 208 Q CB 0.916 29.618 28.738 -0.060 0.000 1.086 208 Q HN 0.380 nan 8.270 nan 0.000 0.543 209 V N -3.317 116.580 119.914 -0.028 0.000 3.102 209 V HA 0.854 4.973 4.120 -0.003 0.000 0.312 209 V C -0.751 175.343 176.094 -0.000 0.000 1.135 209 V CA -1.383 60.934 62.300 0.029 0.000 1.022 209 V CB 1.394 33.284 31.823 0.111 0.000 1.056 209 V HN 0.033 nan 8.190 nan 0.000 0.436 210 A N 3.162 126.008 122.820 0.043 0.000 2.477 210 A HA 0.674 4.992 4.320 -0.003 0.000 0.246 210 A C -1.843 175.751 177.584 0.016 0.000 1.078 210 A CA -0.933 51.124 52.037 0.033 0.000 0.770 210 A CB -0.625 18.416 19.000 0.068 0.000 1.011 210 A HN 0.881 nan 8.150 nan 0.000 0.494 211 P HA 0.089 nan 4.420 nan 0.000 0.273 211 P C -0.360 176.991 177.300 0.084 0.000 1.250 211 P CA -0.265 62.773 63.100 -0.103 0.000 0.793 211 P CB 0.362 32.000 31.700 -0.102 0.000 1.011 212 W N -0.153 121.145 121.300 -0.003 0.000 2.086 212 W HA 0.479 5.137 4.660 -0.003 0.000 0.355 212 W C 1.089 177.606 176.519 -0.003 0.000 1.313 212 W CA 0.843 58.190 57.345 0.003 0.000 1.358 212 W CB -0.969 28.492 29.460 0.002 0.000 1.166 212 W HN 0.867 nan 8.180 nan 0.000 0.630 213 G N 0.000 108.945 108.800 0.241 0.000 5.446 213 G HA2 0.000 3.958 3.960 -0.003 0.000 0.244 213 G HA3 0.000 3.958 3.960 -0.003 0.000 0.244 213 G CA 0.000 45.175 45.100 0.125 0.000 0.502 213 G HN 0.000 nan 8.290 nan 0.000 0.925