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 2x5a_1_S DATA FIRST_RESID 1 DATA SEQUENCE MVRQYKIHTN LDGTDDKVWD VTNGKVRFYQ PSNLGLQSTN NIWQSNGIGV DATA SEQUENCE MGTRSITQPQ IEFKLETFGE SLEENYQLMK DFVNDILSKK FVTLEYQTEI DATA SEQUENCE FQVYADLALA DVTKTEGYGK NGTFSEKITF DIITKWYTYE NLTFDKIQNG DATA SEQUENCE KVIAGMSKIY GGTAPGNYKY IKGTSYTYYG ESDIDRLSRW DIKEEIFSFM DATA SEQUENCE GILYPKLPKT PAGVRFLDDI GNEYTAIVFK TEQVQDYILI NTDVNDETYQ DATA SEQUENCE GWKGTTALNL FPVMDFERYR TRIIEKGQME LINLSKAEFK IKRKADFV 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 0.000 176.238 176.300 -0.103 0.000 1.140 1 M CA 0.000 55.248 55.300 -0.087 0.000 0.988 1 M CB 0.000 nan 32.600 nan 0.000 1.302 2 V N 2.808 122.669 119.914 -0.090 0.000 3.133 2 V HA 0.604 4.724 4.120 0.000 0.000 0.305 2 V C 0.736 176.750 176.094 -0.133 0.000 1.084 2 V CA -0.763 61.483 62.300 -0.090 0.000 1.089 2 V CB 1.131 32.922 31.823 -0.055 0.000 1.073 2 V HN 0.833 nan 8.190 nan 0.000 0.477 3 R N 2.423 122.836 120.500 -0.146 0.000 2.491 3 R HA 0.159 4.499 4.340 0.000 0.000 0.283 3 R C -0.893 175.276 176.300 -0.217 0.000 1.072 3 R CA -0.015 55.961 56.100 -0.207 0.000 1.048 3 R CB 0.591 30.778 30.300 -0.188 0.000 0.983 3 R HN 0.747 nan 8.270 nan 0.000 0.450 4 Q N 4.061 123.731 119.800 -0.218 0.000 2.325 4 Q HA 0.270 4.610 4.340 0.000 0.000 0.270 4 Q C -1.283 174.668 176.000 -0.082 0.000 1.020 4 Q CA -0.641 55.078 55.803 -0.141 0.000 0.785 4 Q CB 1.776 30.460 28.738 -0.091 0.000 1.259 4 Q HN 0.454 nan 8.270 nan 0.000 0.452 5 Y N 1.117 121.417 120.300 0.001 0.000 2.341 5 Y HA 0.443 4.993 4.550 0.000 0.000 0.337 5 Y C 0.101 175.951 175.900 -0.084 0.000 1.014 5 Y CA -0.557 57.536 58.100 -0.012 0.000 1.111 5 Y CB 1.565 39.996 38.460 -0.049 0.000 1.194 5 Y HN 0.261 nan 8.280 nan 0.000 0.462 6 K N 3.801 124.278 120.400 0.128 0.000 2.468 6 K HA 0.553 4.873 4.320 0.000 0.000 0.252 6 K C -1.527 175.041 176.600 -0.053 0.000 0.932 6 K CA -0.774 55.498 56.287 -0.026 0.000 0.794 6 K CB 2.371 34.851 32.500 -0.033 0.000 1.241 6 K HN 0.403 nan 8.250 nan 0.000 0.428 7 I N 3.540 124.024 120.570 -0.142 0.000 2.354 7 I HA 0.244 4.414 4.170 0.000 0.000 0.292 7 I C -0.254 175.796 176.117 -0.111 0.000 0.989 7 I CA -0.439 60.830 61.300 -0.051 0.000 1.188 7 I CB 1.070 39.070 38.000 0.000 0.000 1.342 7 I HN 0.540 nan 8.210 nan 0.000 0.457 8 H N 4.664 123.790 119.070 0.093 0.000 2.505 8 H HA 0.212 4.768 4.556 -0.000 0.000 0.338 8 H C 0.951 176.286 175.328 0.011 0.000 1.057 8 H CA -0.247 55.840 56.048 0.064 0.000 1.202 8 H CB 1.930 31.707 29.762 0.025 0.000 1.466 8 H HN 0.615 nan 8.280 nan 0.000 0.499 9 T N 0.001 114.626 114.554 0.120 0.000 2.737 9 T HA -0.169 4.181 4.350 0.000 0.000 0.265 9 T C 0.865 175.521 174.700 -0.073 0.000 1.038 9 T CA 0.932 63.047 62.100 0.025 0.000 1.144 9 T CB 0.061 68.964 68.868 0.058 0.000 0.866 9 T HN 0.411 nan 8.240 nan 0.000 0.434 10 N N 0.407 119.078 118.700 -0.048 0.000 2.707 10 N HA 0.318 5.058 4.740 0.000 0.000 0.249 10 N C -1.243 174.203 175.510 -0.106 0.000 1.299 10 N CA -0.388 52.590 53.050 -0.121 0.000 0.769 10 N CB 0.329 38.757 38.487 -0.099 0.000 1.236 10 N HN 0.380 nan 8.380 nan 0.000 0.524 11 L N 2.134 123.263 121.223 -0.155 0.000 2.485 11 L HA 0.139 4.479 4.340 0.000 0.000 0.275 11 L C 0.213 176.929 176.870 -0.256 0.000 1.207 11 L CA 1.016 55.684 54.840 -0.288 0.000 0.855 11 L CB 0.388 42.169 42.059 -0.464 0.000 1.114 11 L HN 0.873 nan 8.230 nan 0.000 0.485 12 D N 0.415 120.652 120.400 -0.273 0.000 3.070 12 D HA -0.120 4.520 4.640 0.000 0.000 0.210 12 D C -0.287 175.987 176.300 -0.044 0.000 1.103 12 D CA 1.031 54.977 54.000 -0.090 0.000 0.980 12 D CB -1.635 39.185 40.800 0.034 0.000 1.100 12 D HN 0.761 nan 8.370 nan 0.000 0.423 13 G N -1.886 106.875 108.800 -0.065 0.000 2.563 13 G HA2 0.530 4.490 3.960 0.000 0.000 0.302 13 G HA3 0.530 4.490 3.960 0.000 0.000 0.302 13 G C 1.038 175.916 174.900 -0.037 0.000 1.301 13 G CA 0.016 45.091 45.100 -0.042 0.000 0.965 13 G HN 0.433 nan 8.290 nan 0.000 0.480 14 T N -1.526 113.007 114.554 -0.034 0.000 2.788 14 T HA -0.163 4.187 4.350 0.000 0.000 0.268 14 T C 1.103 175.792 174.700 -0.018 0.000 1.044 14 T CA 1.676 63.756 62.100 -0.033 0.000 1.139 14 T CB -0.396 68.445 68.868 -0.046 0.000 0.867 14 T HN 0.563 nan 8.240 nan 0.000 0.454 15 D N 1.268 121.661 120.400 -0.011 0.000 2.994 15 D HA 0.287 4.927 4.640 0.000 0.000 0.240 15 D C -0.641 175.661 176.300 0.002 0.000 1.195 15 D CA -0.548 53.450 54.000 -0.002 0.000 0.957 15 D CB -0.355 40.447 40.800 0.004 0.000 1.105 15 D HN 0.204 nan 8.370 nan 0.000 0.477 16 D N 1.039 121.443 120.400 0.007 0.000 2.454 16 D HA 0.139 4.779 4.640 0.000 0.000 0.225 16 D C -0.834 175.490 176.300 0.039 0.000 1.081 16 D CA -0.683 53.337 54.000 0.034 0.000 0.864 16 D CB 0.716 41.543 40.800 0.044 0.000 1.040 16 D HN 0.140 nan 8.370 nan 0.000 0.517 17 K N 3.130 123.556 120.400 0.044 0.000 2.227 17 K HA 0.416 4.736 4.320 0.000 0.000 0.280 17 K C -1.045 175.564 176.600 0.016 0.000 1.041 17 K CA -0.695 55.596 56.287 0.006 0.000 0.905 17 K CB 0.904 33.430 32.500 0.044 0.000 1.068 17 K HN 0.171 nan 8.250 nan 0.000 0.470 18 V N 4.770 124.621 119.914 -0.105 0.000 2.435 18 V HA 0.340 4.460 4.120 0.000 0.000 0.290 18 V C -0.974 174.993 176.094 -0.212 0.000 1.030 18 V CA -0.862 61.337 62.300 -0.169 0.000 0.881 18 V CB 0.855 32.551 31.823 -0.212 0.000 0.983 18 V HN 0.739 nan 8.190 nan 0.000 0.445 19 W N 2.184 123.373 121.300 -0.185 0.000 2.376 19 W HA 0.424 5.084 4.660 -0.000 0.000 0.312 19 W C 0.126 176.499 176.519 -0.243 0.000 1.060 19 W CA -0.500 56.749 57.345 -0.159 0.000 1.221 19 W CB 1.092 30.529 29.460 -0.040 0.000 1.281 19 W HN 0.465 nan 8.180 nan 0.000 0.456 20 D N 3.159 123.527 120.400 -0.053 0.000 2.422 20 D HA 0.047 4.687 4.640 0.000 0.000 0.227 20 D C 1.068 177.280 176.300 -0.146 0.000 1.190 20 D CA 0.110 54.047 54.000 -0.103 0.000 0.905 20 D CB 1.181 41.917 40.800 -0.107 0.000 1.034 20 D HN 0.330 nan 8.370 nan 0.000 0.507 21 V N 1.485 121.263 119.914 -0.227 0.000 3.573 21 V HA 0.013 4.133 4.120 0.000 0.000 0.270 21 V C 1.525 177.491 176.094 -0.215 0.000 1.221 21 V CA 0.666 62.748 62.300 -0.365 0.000 1.163 21 V CB -0.211 31.090 31.823 -0.870 0.000 0.847 21 V HN 0.312 nan 8.190 nan 0.000 0.468 22 T N 0.667 115.144 114.554 -0.128 0.000 3.021 22 T HA 0.112 4.462 4.350 0.000 0.000 0.245 22 T C 1.684 176.303 174.700 -0.136 0.000 1.028 22 T CA 1.199 63.232 62.100 -0.112 0.000 1.139 22 T CB -0.125 68.702 68.868 -0.069 0.000 0.884 22 T HN 0.493 nan 8.240 nan 0.000 0.457 23 N N 0.517 119.140 118.700 -0.128 0.000 2.510 23 N HA 0.183 4.923 4.740 0.000 0.000 0.186 23 N C 1.277 176.697 175.510 -0.150 0.000 1.051 23 N CA 0.221 53.191 53.050 -0.134 0.000 0.877 23 N CB -0.081 38.344 38.487 -0.104 0.000 1.183 23 N HN 0.340 nan 8.380 nan 0.000 0.443 24 G N 1.464 110.189 108.800 -0.125 0.000 2.647 24 G HA2 -0.010 3.950 3.960 0.000 0.000 0.271 24 G HA3 -0.010 3.950 3.960 0.000 0.000 0.271 24 G C 1.029 175.901 174.900 -0.047 0.000 1.300 24 G CA -0.188 44.856 45.100 -0.094 0.000 0.997 24 G HN -0.023 nan 8.290 nan 0.000 0.533 25 K N -1.330 119.087 120.400 0.028 0.000 2.097 25 K HA -0.044 4.276 4.320 0.000 0.000 0.206 25 K C 0.938 177.685 176.600 0.245 0.000 1.049 25 K CA 0.527 56.908 56.287 0.156 0.000 0.933 25 K CB -0.356 32.223 32.500 0.132 0.000 0.717 25 K HN 0.129 nan 8.250 nan 0.000 0.442 26 V N 2.816 122.788 119.914 0.097 0.000 2.364 26 V HA 0.145 4.265 4.120 0.000 0.000 0.272 26 V C -0.181 175.811 176.094 -0.171 0.000 1.036 26 V CA -0.405 61.839 62.300 -0.095 0.000 0.880 26 V CB 0.896 32.449 31.823 -0.450 0.000 0.991 26 V HN 0.166 nan 8.190 nan 0.000 0.460 27 R N 4.770 125.276 120.500 0.009 0.000 2.637 27 R HA 0.546 4.886 4.340 0.000 0.000 0.291 27 R C -1.368 174.941 176.300 0.017 0.000 0.963 27 R CA -0.695 55.359 56.100 -0.077 0.000 0.901 27 R CB 2.050 32.334 30.300 -0.026 0.000 1.160 27 R HN 0.430 nan 8.270 nan 0.000 0.457 28 F N 2.387 122.145 119.950 -0.319 0.000 2.408 28 F HA 0.425 4.952 4.527 -0.000 0.000 0.344 28 F C -0.215 175.491 175.800 -0.157 0.000 1.112 28 F CA -0.978 56.897 58.000 -0.208 0.000 1.096 28 F CB 0.728 39.398 39.000 -0.549 0.000 1.129 28 F HN 0.360 nan 8.300 nan 0.000 0.486 29 Y N -0.346 120.228 120.300 0.457 0.000 2.581 29 Y HA 0.298 4.848 4.550 0.000 0.000 0.345 29 Y C -0.222 175.879 175.900 0.334 0.000 1.036 29 Y CA -1.506 56.820 58.100 0.376 0.000 1.042 29 Y CB 1.367 39.986 38.460 0.264 0.000 1.289 29 Y HN 0.512 nan 8.280 nan 0.000 0.471 30 Q N 1.450 121.513 119.800 0.437 0.000 2.434 30 Q HA -0.176 4.164 4.340 0.000 0.000 0.366 30 Q C -2.542 173.503 176.000 0.075 0.000 1.398 30 Q CA -0.239 55.702 55.803 0.229 0.000 1.074 30 Q CB -0.950 27.881 28.738 0.155 0.000 1.236 30 Q HN 0.219 nan 8.270 nan 0.000 0.329 31 P HA -0.076 nan 4.420 nan 0.000 0.268 31 P C 0.721 177.878 177.300 -0.238 0.000 1.204 31 P CA 0.524 63.361 63.100 -0.438 0.000 0.768 31 P CB 1.357 32.858 31.700 -0.331 0.000 0.842 32 S N 2.813 118.337 115.700 -0.294 0.000 2.354 32 S HA -0.149 4.321 4.470 0.000 0.000 0.219 32 S C 0.789 175.344 174.600 -0.075 0.000 1.035 32 S CA 1.026 59.140 58.200 -0.143 0.000 1.037 32 S CB -0.608 62.508 63.200 -0.140 0.000 0.956 32 S HN 0.593 nan 8.310 nan 0.000 0.428 33 N N -0.544 118.108 118.700 -0.080 0.000 2.425 33 N HA 0.457 5.197 4.740 0.000 0.000 0.289 33 N C -0.616 174.916 175.510 0.037 0.000 1.074 33 N CA -0.438 52.616 53.050 0.007 0.000 0.905 33 N CB 1.655 40.157 38.487 0.025 0.000 1.586 33 N HN 0.240 nan 8.380 nan 0.000 0.490 34 L N 1.110 122.413 121.223 0.134 0.000 2.693 34 L HA 0.468 4.808 4.340 0.000 0.000 0.235 34 L C 1.567 178.638 176.870 0.334 0.000 1.127 34 L CA -0.147 54.842 54.840 0.249 0.000 0.914 34 L CB 0.221 42.444 42.059 0.273 0.000 1.193 34 L HN 0.558 nan 8.230 nan 0.000 0.502 35 G N 0.863 109.862 108.800 0.332 0.000 2.580 35 G HA2 0.469 4.429 3.960 0.000 0.000 0.225 35 G HA3 0.469 4.429 3.960 0.000 0.000 0.225 35 G C -0.539 174.569 174.900 0.346 0.000 1.521 35 G CA -0.048 45.349 45.100 0.495 0.000 1.068 35 G HN 0.036 nan 8.290 nan 0.000 0.564 36 L N -3.833 117.541 121.223 0.253 0.000 2.540 36 L HA 0.687 5.027 4.340 0.000 0.000 0.256 36 L C -0.973 175.943 176.870 0.077 0.000 1.001 36 L CA -1.092 53.837 54.840 0.147 0.000 0.843 36 L CB 1.678 43.839 42.059 0.169 0.000 1.436 36 L HN 0.493 nan 8.230 nan 0.000 0.410 37 Q N 0.081 119.909 119.800 0.048 0.000 2.377 37 Q HA 0.851 5.191 4.340 0.000 0.000 0.271 37 Q C -1.023 174.989 176.000 0.021 0.000 1.077 37 Q CA -0.780 55.039 55.803 0.027 0.000 0.820 37 Q CB 2.393 31.143 28.738 0.020 0.000 1.347 37 Q HN 0.745 nan 8.270 nan 0.000 0.444 38 S N 0.483 116.191 115.700 0.014 0.000 2.547 38 S HA 0.521 4.991 4.470 0.000 0.000 0.281 38 S C -1.394 173.212 174.600 0.011 0.000 1.118 38 S CA -0.536 57.671 58.200 0.012 0.000 0.947 38 S CB 1.781 64.987 63.200 0.010 0.000 1.053 38 S HN 0.532 nan 8.310 nan 0.000 0.482 39 T N 3.522 118.083 114.554 0.012 0.000 2.874 39 T HA 0.381 4.731 4.350 0.000 0.000 0.321 39 T C 0.566 175.277 174.700 0.018 0.000 1.075 39 T CA -0.648 61.461 62.100 0.014 0.000 0.966 39 T CB -0.222 68.654 68.868 0.013 0.000 1.001 39 T HN 0.674 nan 8.240 nan 0.000 0.476 40 N N 4.194 122.905 118.700 0.020 0.000 2.467 40 N HA -0.037 4.703 4.740 0.000 0.000 0.184 40 N C -0.027 175.505 175.510 0.038 0.000 1.106 40 N CA 0.012 53.076 53.050 0.024 0.000 0.892 40 N CB -0.004 38.493 38.487 0.018 0.000 0.969 40 N HN 0.684 nan 8.380 nan 0.000 0.454 41 N N 0.931 119.658 118.700 0.044 0.000 2.725 41 N HA -0.183 4.557 4.740 0.000 0.000 0.251 41 N C -0.717 174.857 175.510 0.106 0.000 1.031 41 N CA 0.565 53.655 53.050 0.067 0.000 0.720 41 N CB -1.809 36.712 38.487 0.057 0.000 0.930 41 N HN 0.406 nan 8.380 nan 0.000 0.543 42 I N 1.048 121.672 120.570 0.090 0.000 2.363 42 I HA 0.132 4.302 4.170 0.000 0.000 0.292 42 I C 0.927 177.128 176.117 0.141 0.000 1.075 42 I CA -0.436 60.917 61.300 0.088 0.000 1.333 42 I CB 0.282 38.298 38.000 0.027 0.000 1.415 42 I HN 0.180 nan 8.210 nan 0.000 0.502 43 W N 7.855 129.153 121.300 -0.002 0.000 2.520 43 W HA 0.541 5.201 4.660 0.000 0.000 0.323 43 W C -1.603 174.915 176.519 -0.002 0.000 1.062 43 W CA -0.859 56.485 57.345 -0.002 0.000 1.215 43 W CB 0.975 30.434 29.460 -0.002 0.000 1.340 43 W HN 0.490 nan 8.180 nan 0.000 0.516 44 Q N 3.210 122.720 119.800 -0.483 0.000 2.333 44 Q HA 0.307 4.647 4.340 0.000 0.000 0.267 44 Q C -0.821 174.654 176.000 -0.874 0.000 1.012 44 Q CA -0.572 54.828 55.803 -0.671 0.000 0.824 44 Q CB 2.516 31.081 28.738 -0.289 0.000 1.290 44 Q HN 0.431 nan 8.270 nan 0.000 0.449 45 S N 2.411 117.557 115.700 -0.924 0.000 2.456 45 S HA 0.226 4.696 4.470 0.000 0.000 0.316 45 S C -0.052 174.386 174.600 -0.270 0.000 1.089 45 S CA -0.354 57.496 58.200 -0.583 0.000 1.101 45 S CB 0.188 63.078 63.200 -0.517 0.000 0.995 45 S HN 0.825 nan 8.310 nan 0.000 0.468 46 N N 3.552 122.164 118.700 -0.147 0.000 2.714 46 N HA -0.218 4.522 4.740 0.000 0.000 0.252 46 N C 0.893 176.346 175.510 -0.095 0.000 1.014 46 N CA 1.719 54.718 53.050 -0.086 0.000 0.735 46 N CB -1.160 37.295 38.487 -0.052 0.000 0.924 46 N HN 1.297 nan 8.380 nan 0.000 0.540 47 G N -1.625 107.108 108.800 -0.112 0.000 2.304 47 G HA2 -0.333 3.627 3.960 0.000 0.000 0.252 47 G HA3 -0.333 3.627 3.960 0.000 0.000 0.252 47 G C 0.283 175.112 174.900 -0.118 0.000 1.014 47 G CA 0.402 45.444 45.100 -0.098 0.000 0.619 47 G HN 0.543 nan 8.290 nan 0.000 0.525 48 I N 2.028 122.509 120.570 -0.148 0.000 2.474 48 I HA 0.550 4.720 4.170 0.000 0.000 0.287 48 I C 1.093 177.073 176.117 -0.227 0.000 1.048 48 I CA 0.180 61.387 61.300 -0.154 0.000 1.383 48 I CB 1.448 39.369 38.000 -0.133 0.000 1.412 48 I HN 0.193 nan 8.210 nan 0.000 0.531 49 G N 5.405 114.097 108.800 -0.181 0.000 2.335 49 G HA2 0.585 4.545 3.960 0.000 0.000 0.316 49 G HA3 0.585 4.545 3.960 0.000 0.000 0.316 49 G C -0.839 173.956 174.900 -0.173 0.000 1.129 49 G CA -0.376 44.604 45.100 -0.200 0.000 0.899 49 G HN 0.383 nan 8.290 nan 0.000 0.448 50 V N 4.088 123.864 119.914 -0.230 0.000 2.417 50 V HA 0.476 4.596 4.120 0.000 0.000 0.291 50 V C 0.167 176.264 176.094 0.006 0.000 1.024 50 V CA -0.701 61.541 62.300 -0.097 0.000 0.861 50 V CB 1.632 33.412 31.823 -0.071 0.000 0.985 50 V HN 0.824 nan 8.190 nan 0.000 0.436 51 M N 3.877 123.499 119.600 0.037 0.000 2.205 51 M HA 0.594 5.074 4.480 0.000 0.000 0.344 51 M C 0.792 177.137 176.300 0.076 0.000 1.085 51 M CA -0.206 55.126 55.300 0.053 0.000 1.001 51 M CB 1.478 34.092 32.600 0.024 0.000 1.626 51 M HN 0.802 nan 8.290 nan 0.000 0.442 52 G N 2.272 111.124 108.800 0.088 0.000 2.935 52 G HA2 0.282 4.242 3.960 0.000 0.000 0.157 52 G HA3 0.282 4.242 3.960 0.000 0.000 0.157 52 G C -0.483 174.444 174.900 0.044 0.000 1.712 52 G CA 0.116 45.259 45.100 0.072 0.000 1.071 52 G HN 0.702 nan 8.290 nan 0.000 0.539 53 T N -1.230 113.344 114.554 0.034 0.000 2.807 53 T HA 0.557 4.907 4.350 0.000 0.000 0.279 53 T C -0.108 174.604 174.700 0.020 0.000 0.993 53 T CA -0.828 61.286 62.100 0.023 0.000 0.970 53 T CB 1.734 70.612 68.868 0.017 0.000 0.950 53 T HN 0.675 nan 8.240 nan 0.000 0.441 54 R N 1.859 122.369 120.500 0.016 0.000 2.242 54 R HA 0.362 4.702 4.340 0.000 0.000 0.334 54 R C -0.943 175.364 176.300 0.011 0.000 1.071 54 R CA -0.513 55.595 56.100 0.014 0.000 0.922 54 R CB -0.063 30.245 30.300 0.013 0.000 1.023 54 R HN 0.620 nan 8.270 nan 0.000 0.458 55 S N 5.064 120.770 115.700 0.010 0.000 2.409 55 S HA 0.255 4.725 4.470 0.000 0.000 0.308 55 S C 0.267 174.872 174.600 0.008 0.000 1.080 55 S CA -0.850 57.354 58.200 0.007 0.000 1.081 55 S CB 0.182 63.385 63.200 0.006 0.000 1.009 55 S HN 0.513 nan 8.310 nan 0.000 0.502 56 I N 3.559 124.133 120.570 0.008 0.000 2.421 56 I HA 0.101 4.271 4.170 0.000 0.000 0.291 56 I C 0.620 176.741 176.117 0.007 0.000 1.089 56 I CA 0.515 61.823 61.300 0.013 0.000 1.354 56 I CB 0.035 38.047 38.000 0.021 0.000 1.413 56 I HN 0.471 nan 8.210 nan 0.000 0.513 57 T N 6.245 120.804 114.554 0.009 0.000 2.799 57 T HA 0.344 4.694 4.350 0.000 0.000 0.286 57 T C -0.082 174.620 174.700 0.003 0.000 0.973 57 T CA -0.766 61.336 62.100 0.003 0.000 1.035 57 T CB 0.884 69.754 68.868 0.004 0.000 0.932 57 T HN 0.335 nan 8.240 nan 0.000 0.469 58 Q N 3.507 123.300 119.800 -0.012 0.000 2.271 58 Q HA 0.407 4.747 4.340 0.000 0.000 0.258 58 Q C -2.321 173.665 176.000 -0.022 0.000 0.936 58 Q CA -2.064 53.724 55.803 -0.025 0.000 0.909 58 Q CB 1.709 30.408 28.738 -0.065 0.000 1.253 58 Q HN 0.444 nan 8.270 nan 0.000 0.440 59 P HA 0.224 nan 4.420 nan 0.000 0.287 59 P C -0.680 176.605 177.300 -0.025 0.000 1.270 59 P CA -0.672 62.419 63.100 -0.014 0.000 0.844 59 P CB 1.075 32.774 31.700 -0.002 0.000 1.068 60 Q N 0.782 120.571 119.800 -0.017 0.000 2.315 60 Q HA 0.149 4.489 4.340 0.000 0.000 0.289 60 Q C -0.101 175.877 176.000 -0.038 0.000 1.044 60 Q CA 0.494 56.291 55.803 -0.009 0.000 0.920 60 Q CB 0.071 28.804 28.738 -0.009 0.000 1.214 60 Q HN 0.404 nan 8.270 nan 0.000 0.392 61 I N 1.965 122.520 120.570 -0.025 0.000 2.339 61 I HA 0.224 4.394 4.170 0.000 0.000 0.290 61 I C 0.068 176.096 176.117 -0.148 0.000 0.994 61 I CA -0.324 60.886 61.300 -0.150 0.000 1.191 61 I CB 1.232 39.106 38.000 -0.210 0.000 1.343 61 I HN 0.547 nan 8.210 nan 0.000 0.458 62 E N 6.745 126.778 120.200 -0.280 0.000 2.129 62 E HA 0.443 4.793 4.350 0.000 0.000 0.268 62 E C -1.611 174.776 176.600 -0.353 0.000 0.900 62 E CA -0.583 55.691 56.400 -0.210 0.000 0.755 62 E CB 1.109 30.734 29.700 -0.126 0.000 1.117 62 E HN 0.353 nan 8.360 nan 0.000 0.410 63 F N 2.598 122.439 119.950 -0.182 0.000 2.458 63 F HA 0.350 4.877 4.527 -0.000 0.000 0.330 63 F C 0.717 176.442 175.800 -0.125 0.000 1.082 63 F CA -0.849 57.011 58.000 -0.233 0.000 0.995 63 F CB 1.454 40.048 39.000 -0.677 0.000 1.170 63 F HN 0.234 nan 8.300 nan 0.000 0.478 64 K N 3.294 123.824 120.400 0.217 0.000 2.183 64 K HA 0.277 4.597 4.320 0.000 0.000 0.272 64 K C -0.955 175.818 176.600 0.289 0.000 1.113 64 K CA -0.594 55.820 56.287 0.211 0.000 0.949 64 K CB 0.184 32.820 32.500 0.226 0.000 1.365 64 K HN 0.477 nan 8.250 nan 0.000 0.420 65 L N 3.577 124.930 121.223 0.217 0.000 2.315 65 L HA 0.210 4.550 4.340 0.000 0.000 0.283 65 L C -0.743 176.261 176.870 0.224 0.000 1.089 65 L CA 0.382 55.384 54.840 0.269 0.000 0.833 65 L CB 0.675 42.889 42.059 0.259 0.000 1.170 65 L HN 0.408 nan 8.230 nan 0.000 0.442 66 E N 2.159 122.503 120.200 0.240 0.000 2.212 66 E HA 0.604 4.954 4.350 0.000 0.000 0.268 66 E C -0.754 175.844 176.600 -0.004 0.000 0.902 66 E CA -0.434 56.032 56.400 0.110 0.000 0.779 66 E CB 1.714 31.513 29.700 0.164 0.000 1.172 66 E HN 0.708 nan 8.360 nan 0.000 0.409 67 T N -0.893 113.580 114.554 -0.135 0.000 2.888 67 T HA 0.542 4.892 4.350 0.000 0.000 0.284 67 T C -0.297 174.225 174.700 -0.298 0.000 1.017 67 T CA -0.619 61.431 62.100 -0.083 0.000 1.022 67 T CB 0.467 69.343 68.868 0.013 0.000 1.013 67 T HN 0.324 nan 8.240 nan 0.000 0.465 68 F N 1.123 121.122 119.950 0.083 0.000 2.879 68 F HA 0.462 4.989 4.527 -0.000 0.000 0.354 68 F C 1.482 177.318 175.800 0.060 0.000 1.291 68 F CA -0.999 57.047 58.000 0.076 0.000 1.238 68 F CB 0.289 39.329 39.000 0.067 0.000 1.005 68 F HN 0.966 nan 8.300 nan 0.000 0.508 69 G N 0.216 109.106 108.800 0.150 0.000 2.699 69 G HA2 0.121 4.081 3.960 0.000 0.000 0.246 69 G HA3 0.121 4.081 3.960 0.000 0.000 0.246 69 G C 0.640 175.598 174.900 0.097 0.000 1.219 69 G CA -0.203 44.965 45.100 0.114 0.000 0.866 69 G HN 0.494 nan 8.290 nan 0.000 0.572 70 E N -1.118 119.128 120.200 0.076 0.000 2.431 70 E HA 0.139 4.489 4.350 0.000 0.000 0.200 70 E C 0.886 177.513 176.600 0.046 0.000 0.995 70 E CA 0.514 56.951 56.400 0.061 0.000 0.915 70 E CB 0.539 30.270 29.700 0.053 0.000 0.930 70 E HN 0.455 nan 8.360 nan 0.000 0.496 71 S N -1.069 114.658 115.700 0.045 0.000 2.685 71 S HA 0.323 4.793 4.470 0.000 0.000 0.282 71 S C 0.547 175.167 174.600 0.034 0.000 1.159 71 S CA -0.829 57.392 58.200 0.036 0.000 0.833 71 S CB 1.048 64.273 63.200 0.041 0.000 1.151 71 S HN 0.033 nan 8.310 nan 0.000 0.485 72 L N 0.764 122.003 121.223 0.026 0.000 2.083 72 L HA -0.054 4.286 4.340 0.000 0.000 0.209 72 L C 2.818 179.790 176.870 0.171 0.000 1.083 72 L CA 1.854 56.710 54.840 0.027 0.000 0.752 72 L CB -0.380 41.701 42.059 0.037 0.000 0.899 72 L HN 1.005 nan 8.230 nan 0.000 0.433 73 E N 0.022 120.307 120.200 0.141 0.000 2.051 73 E HA -0.317 4.033 4.350 0.000 0.000 0.192 73 E C 2.033 178.720 176.600 0.146 0.000 0.991 73 E CA 1.667 58.153 56.400 0.143 0.000 0.799 73 E CB 0.006 29.752 29.700 0.077 0.000 0.748 73 E HN 0.445 nan 8.360 nan 0.000 0.449 74 E N -0.121 120.143 120.200 0.107 0.000 2.106 74 E HA -0.177 4.173 4.350 0.000 0.000 0.192 74 E C 1.898 178.562 176.600 0.108 0.000 0.984 74 E CA 0.981 57.440 56.400 0.098 0.000 0.806 74 E CB 0.053 29.799 29.700 0.078 0.000 0.750 74 E HN 0.275 nan 8.360 nan 0.000 0.458 75 N N -0.381 118.381 118.700 0.103 0.000 2.188 75 N HA -0.146 4.594 4.740 0.000 0.000 0.184 75 N C 1.546 177.084 175.510 0.048 0.000 1.018 75 N CA 0.924 54.033 53.050 0.099 0.000 0.858 75 N CB -0.180 38.395 38.487 0.147 0.000 0.989 75 N HN 0.268 nan 8.380 nan 0.000 0.426 76 Y N 1.353 121.720 120.300 0.112 0.000 2.263 76 Y HA -0.095 4.455 4.550 0.000 0.000 0.292 76 Y C 2.616 178.519 175.900 0.005 0.000 1.130 76 Y CA 0.977 59.117 58.100 0.066 0.000 1.179 76 Y CB -0.203 38.305 38.460 0.079 0.000 0.998 76 Y HN 0.019 nan 8.280 nan 0.000 0.532 77 Q N 0.198 120.112 119.800 0.189 0.000 2.224 77 Q HA -0.086 4.254 4.340 0.000 0.000 0.203 77 Q C 1.807 177.882 176.000 0.124 0.000 0.970 77 Q CA 1.341 57.224 55.803 0.133 0.000 0.865 77 Q CB -0.326 28.481 28.738 0.115 0.000 0.922 77 Q HN 0.525 nan 8.270 nan 0.000 0.445 78 L N -1.182 120.099 121.223 0.097 0.000 2.068 78 L HA -0.077 4.263 4.340 0.000 0.000 0.204 78 L C 2.248 179.142 176.870 0.040 0.000 1.076 78 L CA 0.664 55.577 54.840 0.122 0.000 0.753 78 L CB -0.412 41.705 42.059 0.097 0.000 0.910 78 L HN 0.262 nan 8.230 nan 0.000 0.439 79 M N -0.011 119.514 119.600 -0.126 0.000 2.108 79 M HA -0.259 4.221 4.480 0.000 0.000 0.261 79 M C 2.306 178.567 176.300 -0.065 0.000 1.066 79 M CA 1.735 56.912 55.300 -0.205 0.000 1.107 79 M CB -0.882 31.371 32.600 -0.579 0.000 1.356 79 M HN 0.207 nan 8.290 nan 0.000 0.406 80 K N 0.084 120.485 120.400 0.002 0.000 2.057 80 K HA -0.178 4.142 4.320 0.000 0.000 0.206 80 K C 1.387 178.014 176.600 0.045 0.000 1.050 80 K CA 1.647 57.954 56.287 0.034 0.000 0.935 80 K CB 0.103 32.642 32.500 0.066 0.000 0.715 80 K HN 0.154 nan 8.250 nan 0.000 0.439 81 D N 0.115 120.579 120.400 0.107 0.000 2.077 81 D HA -0.146 4.494 4.640 0.000 0.000 0.196 81 D C 1.585 177.948 176.300 0.105 0.000 0.986 81 D CA 0.947 55.064 54.000 0.195 0.000 0.829 81 D CB -0.395 40.630 40.800 0.374 0.000 0.983 81 D HN 0.128 nan 8.370 nan 0.000 0.453 82 F N 1.337 121.102 119.950 -0.308 0.000 2.091 82 F HA -0.227 4.300 4.527 0.000 0.000 0.299 82 F C 2.125 177.640 175.800 -0.475 0.000 1.103 82 F CA 1.131 58.603 58.000 -0.880 0.000 1.228 82 F CB -0.425 37.954 39.000 -1.035 0.000 0.984 82 F HN -0.174 nan 8.300 nan 0.000 0.477 83 V N 0.612 120.318 119.914 -0.347 0.000 2.358 83 V HA -0.282 3.838 4.120 0.000 0.000 0.246 83 V C 2.150 178.098 176.094 -0.243 0.000 1.047 83 V CA 2.008 64.108 62.300 -0.334 0.000 1.035 83 V CB -0.861 30.859 31.823 -0.173 0.000 0.658 83 V HN 0.345 nan 8.190 nan 0.000 0.452 84 N N 0.340 118.956 118.700 -0.140 0.000 2.244 84 N HA -0.134 4.606 4.740 0.000 0.000 0.183 84 N C 1.494 176.958 175.510 -0.077 0.000 1.016 84 N CA 1.336 54.340 53.050 -0.077 0.000 0.866 84 N CB -0.365 38.110 38.487 -0.021 0.000 0.980 84 N HN 0.458 nan 8.380 nan 0.000 0.430 85 D N 0.800 121.143 120.400 -0.095 0.000 2.144 85 D HA -0.018 4.622 4.640 0.000 0.000 0.200 85 D C 2.013 178.241 176.300 -0.120 0.000 0.978 85 D CA 0.458 54.431 54.000 -0.044 0.000 0.833 85 D CB -0.124 40.724 40.800 0.080 0.000 0.961 85 D HN 0.304 nan 8.370 nan 0.000 0.470 86 I N 0.178 120.593 120.570 -0.258 0.000 2.353 86 I HA -0.183 3.987 4.170 0.000 0.000 0.248 86 I C 2.145 178.202 176.117 -0.100 0.000 1.119 86 I CA 0.598 61.774 61.300 -0.207 0.000 1.417 86 I CB -0.027 37.784 38.000 -0.314 0.000 1.078 86 I HN -0.032 nan 8.210 nan 0.000 0.421 87 L N 0.137 121.300 121.223 -0.099 0.000 2.131 87 L HA -0.119 4.221 4.340 0.000 0.000 0.206 87 L C 2.796 179.649 176.870 -0.028 0.000 1.087 87 L CA 1.215 56.023 54.840 -0.053 0.000 0.767 87 L CB -0.650 41.377 42.059 -0.055 0.000 0.917 87 L HN 0.313 nan 8.230 nan 0.000 0.441 88 S N -0.751 114.932 115.700 -0.028 0.000 2.383 88 S HA -0.102 4.368 4.470 0.000 0.000 0.229 88 S C 0.976 175.569 174.600 -0.011 0.000 1.030 88 S CA 0.837 59.030 58.200 -0.012 0.000 1.002 88 S CB -0.275 62.923 63.200 -0.002 0.000 0.829 88 S HN 0.171 nan 8.310 nan 0.000 0.467 89 K N 2.039 122.424 120.400 -0.026 0.000 2.159 89 K HA 0.257 4.577 4.320 0.000 0.000 0.266 89 K C 0.991 177.588 176.600 -0.005 0.000 0.975 89 K CA -0.371 55.889 56.287 -0.044 0.000 0.865 89 K CB 1.593 34.028 32.500 -0.109 0.000 1.087 89 K HN 0.508 nan 8.250 nan 0.000 0.446 90 K N 1.509 121.938 120.400 0.049 0.000 2.211 90 K HA -0.112 4.208 4.320 0.000 0.000 0.204 90 K C 0.308 177.063 176.600 0.257 0.000 1.047 90 K CA 1.181 57.555 56.287 0.144 0.000 0.935 90 K CB -0.359 32.250 32.500 0.182 0.000 0.728 90 K HN 0.493 nan 8.250 nan 0.000 0.452 91 F N -1.654 118.321 119.950 0.041 0.000 2.628 91 F HA 0.582 5.109 4.527 -0.000 0.000 0.309 91 F C -1.389 174.450 175.800 0.066 0.000 1.108 91 F CA -1.542 56.495 58.000 0.061 0.000 0.971 91 F CB 1.443 40.479 39.000 0.060 0.000 1.279 91 F HN -0.339 nan 8.300 nan 0.000 0.441 92 V N 1.776 121.748 119.914 0.097 0.000 2.547 92 V HA 0.566 4.686 4.120 0.000 0.000 0.299 92 V C -0.335 175.818 176.094 0.098 0.000 1.040 92 V CA -0.551 61.753 62.300 0.006 0.000 0.913 92 V CB 2.130 33.972 31.823 0.032 0.000 0.992 92 V HN 0.940 nan 8.190 nan 0.000 0.449 93 T N 5.596 120.210 114.554 0.101 0.000 2.749 93 T HA 0.491 4.841 4.350 0.000 0.000 0.287 93 T C -0.404 174.453 174.700 0.262 0.000 0.970 93 T CA -0.217 62.012 62.100 0.214 0.000 0.980 93 T CB 1.037 70.022 68.868 0.196 0.000 0.924 93 T HN 0.395 nan 8.240 nan 0.000 0.456 94 L N 2.724 124.084 121.223 0.229 0.000 2.418 94 L HA 0.497 4.837 4.340 0.000 0.000 0.265 94 L C 0.249 177.357 176.870 0.397 0.000 1.143 94 L CA -0.107 54.873 54.840 0.234 0.000 0.809 94 L CB 0.829 42.970 42.059 0.137 0.000 1.124 94 L HN 0.667 nan 8.230 nan 0.000 0.456 95 E N 2.976 123.386 120.200 0.350 0.000 2.267 95 E HA 0.100 4.450 4.350 0.000 0.000 0.248 95 E C -1.902 174.845 176.600 0.245 0.000 0.899 95 E CA -0.690 55.815 56.400 0.174 0.000 0.764 95 E CB 0.651 30.524 29.700 0.287 0.000 1.227 95 E HN 0.567 nan 8.360 nan 0.000 0.421 96 Y N 4.024 124.343 120.300 0.032 0.000 2.504 96 Y HA 0.239 4.789 4.550 -0.000 0.000 0.351 96 Y C -0.706 175.134 175.900 -0.100 0.000 0.988 96 Y CA -0.587 57.536 58.100 0.038 0.000 1.239 96 Y CB 0.739 39.078 38.460 -0.202 0.000 1.128 96 Y HN 0.545 nan 8.280 nan 0.000 0.525 97 Q N 4.245 124.026 119.800 -0.032 0.000 2.337 97 Q HA 0.657 4.997 4.340 0.000 0.000 0.266 97 Q C -0.940 174.770 176.000 -0.483 0.000 1.023 97 Q CA -0.555 55.084 55.803 -0.273 0.000 0.829 97 Q CB 1.636 30.279 28.738 -0.158 0.000 1.306 97 Q HN 0.794 nan 8.270 nan 0.000 0.449 98 T N -1.153 112.962 114.554 -0.733 0.000 2.754 98 T HA 0.291 4.641 4.350 0.000 0.000 0.296 98 T C 0.457 174.837 174.700 -0.533 0.000 1.205 98 T CA -0.749 60.907 62.100 -0.740 0.000 1.009 98 T CB 0.935 69.075 68.868 -1.214 0.000 1.368 98 T HN 0.605 nan 8.240 nan 0.000 0.509 99 E N 0.064 120.025 120.200 -0.398 0.000 2.118 99 E HA -0.105 4.245 4.350 0.000 0.000 0.195 99 E C 1.840 178.298 176.600 -0.236 0.000 0.992 99 E CA 1.880 58.128 56.400 -0.253 0.000 0.804 99 E CB -0.509 29.081 29.700 -0.184 0.000 0.741 99 E HN 0.722 nan 8.360 nan 0.000 0.458 100 I N -2.051 118.334 120.570 -0.310 0.000 2.867 100 I HA 0.139 4.309 4.170 0.000 0.000 0.265 100 I C 0.544 176.598 176.117 -0.105 0.000 1.162 100 I CA -0.153 61.044 61.300 -0.171 0.000 1.471 100 I CB 0.200 38.159 38.000 -0.069 0.000 1.123 100 I HN -0.113 nan 8.210 nan 0.000 0.440 101 F N 0.295 120.122 119.950 -0.205 0.000 2.629 101 F HA 0.667 5.194 4.527 0.000 0.000 0.316 101 F C -0.620 175.019 175.800 -0.267 0.000 1.081 101 F CA -1.296 56.570 58.000 -0.224 0.000 0.954 101 F CB 1.246 40.077 39.000 -0.282 0.000 1.337 101 F HN -0.141 nan 8.300 nan 0.000 0.474 102 Q N 2.933 122.795 119.800 0.103 0.000 3.090 102 Q HA 0.532 4.872 4.340 0.000 0.000 0.241 102 Q C -1.587 174.333 176.000 -0.133 0.000 0.958 102 Q CA -0.614 55.157 55.803 -0.054 0.000 0.715 102 Q CB 1.719 30.419 28.738 -0.062 0.000 1.298 102 Q HN 0.829 nan 8.270 nan 0.000 0.468 103 V N -0.224 119.595 119.914 -0.159 0.000 2.837 103 V HA 0.676 4.796 4.120 0.000 0.000 0.310 103 V C -0.909 175.039 176.094 -0.244 0.000 1.059 103 V CA -0.524 61.683 62.300 -0.155 0.000 1.004 103 V CB 0.973 32.682 31.823 -0.191 0.000 1.045 103 V HN 0.453 nan 8.190 nan 0.000 0.465 104 Y N 0.498 120.847 120.300 0.082 0.000 2.512 104 Y HA 0.842 5.392 4.550 0.000 0.000 0.348 104 Y C 0.277 176.167 175.900 -0.016 0.000 0.990 104 Y CA -0.391 57.669 58.100 -0.067 0.000 1.033 104 Y CB 2.313 40.401 38.460 -0.619 0.000 1.259 104 Y HN 1.049 nan 8.280 nan 0.000 0.461 105 A N 1.114 124.100 122.820 0.278 0.000 2.374 105 A HA 0.668 4.988 4.320 0.000 0.000 0.317 105 A C -1.507 176.237 177.584 0.265 0.000 1.094 105 A CA -0.819 51.294 52.037 0.128 0.000 0.765 105 A CB 0.881 19.756 19.000 -0.209 0.000 1.268 105 A HN 0.671 nan 8.150 nan 0.000 0.438 106 D N 2.336 122.921 120.400 0.308 0.000 2.473 106 D HA 0.447 5.087 4.640 0.000 0.000 0.226 106 D C -0.464 175.968 176.300 0.220 0.000 1.089 106 D CA 0.355 54.576 54.000 0.369 0.000 0.883 106 D CB 0.874 41.895 40.800 0.368 0.000 1.029 106 D HN 0.411 nan 8.370 nan 0.000 0.517 107 L N 0.945 122.279 121.223 0.186 0.000 2.360 107 L HA 0.751 5.091 4.340 0.000 0.000 0.271 107 L C 0.407 177.443 176.870 0.277 0.000 1.057 107 L CA -0.948 53.976 54.840 0.140 0.000 0.803 107 L CB 1.466 43.436 42.059 -0.149 0.000 1.207 107 L HN 0.221 nan 8.230 nan 0.000 0.445 108 A N 2.570 125.581 122.820 0.318 0.000 2.356 108 A HA 0.479 4.799 4.320 0.000 0.000 0.310 108 A C -0.777 176.984 177.584 0.294 0.000 1.075 108 A CA -0.564 51.641 52.037 0.279 0.000 0.746 108 A CB 1.440 20.542 19.000 0.170 0.000 1.221 108 A HN 0.590 nan 8.150 nan 0.000 0.443 109 L N 3.019 124.346 121.223 0.173 0.000 2.597 109 L HA 0.217 4.557 4.340 0.000 0.000 0.271 109 L C 1.085 177.898 176.870 -0.095 0.000 1.157 109 L CA 0.901 55.692 54.840 -0.082 0.000 0.928 109 L CB 0.636 42.617 42.059 -0.131 0.000 1.216 109 L HN 0.933 nan 8.230 nan 0.000 0.481 110 A N 4.684 127.410 122.820 -0.157 0.000 1.901 110 A HA 0.062 4.382 4.320 0.000 0.000 0.210 110 A C 0.346 177.857 177.584 -0.121 0.000 1.208 110 A CA 0.614 52.593 52.037 -0.097 0.000 0.644 110 A CB 0.112 19.075 19.000 -0.061 0.000 0.863 110 A HN 0.755 nan 8.150 nan 0.000 0.454 111 D N -2.412 117.879 120.400 -0.183 0.000 2.878 111 D HA 0.427 5.067 4.640 0.000 0.000 0.211 111 D C -1.695 174.498 176.300 -0.180 0.000 1.271 111 D CA -0.164 53.750 54.000 -0.143 0.000 0.845 111 D CB 1.893 42.635 40.800 -0.096 0.000 1.679 111 D HN 0.197 nan 8.370 nan 0.000 0.536 112 V N 2.781 122.616 119.914 -0.132 0.000 2.789 112 V HA 0.821 4.941 4.120 0.000 0.000 0.311 112 V C -0.672 175.397 176.094 -0.043 0.000 1.073 112 V CA -0.111 62.126 62.300 -0.105 0.000 0.921 112 V CB 2.030 33.780 31.823 -0.122 0.000 1.009 112 V HN 0.812 nan 8.190 nan 0.000 0.426 113 T N 3.041 117.590 114.554 -0.009 0.000 2.855 113 T HA 0.650 5.000 4.350 0.000 0.000 0.281 113 T C -0.752 173.995 174.700 0.079 0.000 1.007 113 T CA -0.766 61.349 62.100 0.025 0.000 1.009 113 T CB 1.664 70.544 68.868 0.020 0.000 0.983 113 T HN 0.732 nan 8.240 nan 0.000 0.455 114 K N 2.128 122.591 120.400 0.104 0.000 2.545 114 K HA 0.539 4.859 4.320 0.000 0.000 0.252 114 K C -0.743 175.949 176.600 0.153 0.000 0.948 114 K CA -0.503 55.908 56.287 0.207 0.000 0.827 114 K CB 1.432 34.065 32.500 0.220 0.000 1.128 114 K HN 1.005 nan 8.250 nan 0.000 0.429 115 T N -0.414 114.205 114.554 0.110 0.000 2.907 115 T HA 0.355 4.705 4.350 0.000 0.000 0.290 115 T C 0.262 174.747 174.700 -0.359 0.000 1.066 115 T CA -0.869 61.185 62.100 -0.076 0.000 1.012 115 T CB 1.576 70.380 68.868 -0.107 0.000 1.184 115 T HN 0.533 nan 8.240 nan 0.000 0.522 116 E N 0.014 119.945 120.200 -0.448 0.000 2.394 116 E HA 0.225 4.575 4.350 0.000 0.000 0.191 116 E C 0.609 176.620 176.600 -0.981 0.000 1.044 116 E CA -0.477 55.418 56.400 -0.842 0.000 0.939 116 E CB -0.017 29.516 29.700 -0.279 0.000 1.089 116 E HN 0.804 nan 8.360 nan 0.000 0.456 117 G N 1.193 109.507 108.800 -0.810 0.000 2.977 117 G HA2 0.172 4.132 3.960 0.000 0.000 0.306 117 G HA3 0.172 4.132 3.960 0.000 0.000 0.306 117 G C -0.680 173.888 174.900 -0.554 0.000 0.885 117 G CA -0.307 44.485 45.100 -0.514 0.000 1.649 117 G HN 0.131 nan 8.290 nan 0.000 0.514 118 Y N 1.113 121.273 120.300 -0.233 0.000 2.313 118 Y HA 0.392 4.942 4.550 -0.000 0.000 0.332 118 Y C 1.621 177.423 175.900 -0.163 0.000 1.071 118 Y CA -0.443 57.492 58.100 -0.275 0.000 1.169 118 Y CB 2.023 40.292 38.460 -0.317 0.000 1.192 118 Y HN 0.382 nan 8.280 nan 0.000 0.487 119 G N 2.849 111.652 108.800 0.005 0.000 2.496 119 G HA2 0.024 3.984 3.960 0.000 0.000 0.214 119 G HA3 0.024 3.984 3.960 0.000 0.000 0.214 119 G C -0.151 174.749 174.900 -0.000 0.000 1.234 119 G CA 0.282 45.374 45.100 -0.013 0.000 0.807 119 G HN 0.488 nan 8.290 nan 0.000 0.543 120 K N -0.131 120.269 120.400 0.001 0.000 2.565 120 K HA 0.218 4.538 4.320 0.000 0.000 0.251 120 K C -0.865 175.737 176.600 0.002 0.000 0.956 120 K CA -0.726 55.565 56.287 0.007 0.000 0.809 120 K CB 1.757 34.265 32.500 0.014 0.000 1.267 120 K HN 0.184 nan 8.250 nan 0.000 0.438 121 N N 1.034 119.734 118.700 0.001 0.000 2.725 121 N HA -0.192 4.548 4.740 0.000 0.000 0.249 121 N C 0.335 175.819 175.510 -0.043 0.000 1.103 121 N CA 1.419 54.466 53.050 -0.005 0.000 0.707 121 N CB -1.039 37.457 38.487 0.016 0.000 1.043 121 N HN 1.149 nan 8.380 nan 0.000 0.553 122 G N -0.913 107.836 108.800 -0.086 0.000 2.225 122 G HA2 -0.336 3.624 3.960 0.000 0.000 0.264 122 G HA3 -0.336 3.624 3.960 0.000 0.000 0.264 122 G C 0.310 175.071 174.900 -0.232 0.000 1.060 122 G CA 0.677 45.620 45.100 -0.262 0.000 0.833 122 G HN 0.531 nan 8.290 nan 0.000 0.498 123 T N -0.441 114.071 114.554 -0.069 0.000 2.906 123 T HA 0.404 4.754 4.350 0.000 0.000 0.320 123 T C 0.077 174.784 174.700 0.012 0.000 1.088 123 T CA 0.717 62.806 62.100 -0.018 0.000 1.120 123 T CB 0.206 69.046 68.868 -0.046 0.000 1.000 123 T HN 0.250 nan 8.240 nan 0.000 0.550 124 F N 1.317 121.240 119.950 -0.045 0.000 2.507 124 F HA 0.470 4.997 4.527 -0.000 0.000 0.325 124 F C 0.374 176.150 175.800 -0.039 0.000 1.116 124 F CA -0.659 57.345 58.000 0.006 0.000 0.930 124 F CB 2.136 41.138 39.000 0.003 0.000 1.146 124 F HN 0.385 nan 8.300 nan 0.000 0.447 125 S N 3.831 119.624 115.700 0.154 0.000 2.745 125 S HA 0.518 4.988 4.470 0.000 0.000 0.283 125 S C -1.188 173.481 174.600 0.114 0.000 1.170 125 S CA -0.513 57.745 58.200 0.097 0.000 1.119 125 S CB 0.116 63.331 63.200 0.026 0.000 1.035 125 S HN 0.565 nan 8.310 nan 0.000 0.483 126 E N 2.730 123.015 120.200 0.142 0.000 2.367 126 E HA 0.402 4.752 4.350 0.000 0.000 0.273 126 E C -1.126 175.526 176.600 0.088 0.000 0.903 126 E CA -0.861 55.609 56.400 0.117 0.000 0.764 126 E CB 1.671 31.464 29.700 0.155 0.000 1.252 126 E HN 0.492 nan 8.360 nan 0.000 0.446 127 K N 1.229 121.657 120.400 0.047 0.000 2.211 127 K HA 0.520 4.840 4.320 0.000 0.000 0.275 127 K C -0.279 176.308 176.600 -0.022 0.000 1.024 127 K CA -0.427 55.870 56.287 0.018 0.000 0.887 127 K CB 1.406 33.906 32.500 -0.001 0.000 1.084 127 K HN 0.394 nan 8.250 nan 0.000 0.463 128 I N 2.549 123.087 120.570 -0.052 0.000 2.389 128 I HA 0.228 4.398 4.170 0.000 0.000 0.288 128 I C -0.931 175.062 176.117 -0.207 0.000 0.999 128 I CA -0.181 61.023 61.300 -0.160 0.000 1.129 128 I CB 1.428 39.344 38.000 -0.139 0.000 1.288 128 I HN 0.526 nan 8.210 nan 0.000 0.444 129 T N 7.106 121.491 114.554 -0.282 0.000 2.859 129 T HA 0.550 4.900 4.350 0.000 0.000 0.281 129 T C -0.790 173.710 174.700 -0.333 0.000 1.005 129 T CA -0.191 61.792 62.100 -0.195 0.000 1.025 129 T CB 0.959 69.755 68.868 -0.119 0.000 0.977 129 T HN 0.258 nan 8.240 nan 0.000 0.458 130 F N 0.878 120.821 119.950 -0.012 0.000 2.563 130 F HA 0.397 4.924 4.527 -0.000 0.000 0.316 130 F C 0.283 176.080 175.800 -0.005 0.000 1.076 130 F CA -1.070 56.938 58.000 0.013 0.000 0.921 130 F CB 1.809 40.847 39.000 0.063 0.000 1.209 130 F HN 0.395 nan 8.300 nan 0.000 0.462 131 D N 2.905 123.430 120.400 0.209 0.000 2.177 131 D HA 0.330 4.970 4.640 0.000 0.000 0.247 131 D C -0.239 176.121 176.300 0.101 0.000 1.063 131 D CA -0.126 53.939 54.000 0.107 0.000 0.867 131 D CB 1.870 42.712 40.800 0.070 0.000 1.168 131 D HN 0.144 nan 8.370 nan 0.000 0.445 132 I N 3.581 124.173 120.570 0.037 0.000 2.352 132 I HA 0.125 4.295 4.170 0.000 0.000 0.290 132 I C 1.455 177.571 176.117 -0.001 0.000 1.036 132 I CA -0.050 61.248 61.300 -0.003 0.000 1.336 132 I CB 0.961 38.923 38.000 -0.063 0.000 1.407 132 I HN 0.339 nan 8.210 nan 0.000 0.497 133 I N 4.233 124.808 120.570 0.009 0.000 2.594 133 I HA 0.005 4.175 4.170 0.000 0.000 0.237 133 I C 0.649 176.763 176.117 -0.006 0.000 1.071 133 I CA 1.029 62.322 61.300 -0.011 0.000 1.427 133 I CB 0.095 38.067 38.000 -0.048 0.000 1.218 133 I HN 0.495 nan 8.210 nan 0.000 0.444 134 T N 2.192 116.769 114.554 0.039 0.000 2.841 134 T HA 0.303 4.653 4.350 0.000 0.000 0.285 134 T C -0.549 174.172 174.700 0.036 0.000 0.991 134 T CA -0.617 61.523 62.100 0.067 0.000 0.966 134 T CB 1.935 70.920 68.868 0.196 0.000 0.962 134 T HN 0.012 nan 8.240 nan 0.000 0.438 135 K N 2.624 122.968 120.400 -0.093 0.000 2.235 135 K HA 0.339 4.659 4.320 0.000 0.000 0.266 135 K C -0.963 175.516 176.600 -0.201 0.000 0.980 135 K CA -0.750 55.324 56.287 -0.355 0.000 0.849 135 K CB 0.784 32.966 32.500 -0.531 0.000 1.098 135 K HN 0.797 nan 8.250 nan 0.000 0.445 136 W N 3.588 124.966 121.300 0.130 0.000 3.118 136 W HA -0.277 4.383 4.660 0.000 0.000 0.444 136 W C -0.718 175.910 176.519 0.182 0.000 1.843 136 W CA -0.030 57.367 57.345 0.087 0.000 0.467 136 W CB -1.572 27.877 29.460 -0.017 0.000 2.860 136 W HN 0.531 nan 8.180 nan 0.000 0.433 137 Y N 0.782 121.362 120.300 0.467 0.000 2.442 137 Y HA 0.762 5.312 4.550 0.000 0.000 0.344 137 Y C 0.090 176.293 175.900 0.506 0.000 0.976 137 Y CA -1.520 56.836 58.100 0.427 0.000 1.040 137 Y CB 0.974 39.752 38.460 0.531 0.000 1.228 137 Y HN 0.258 nan 8.280 nan 0.000 0.451 138 T N 0.928 115.812 114.554 0.550 0.000 2.869 138 T HA 0.298 4.648 4.350 0.000 0.000 0.295 138 T C -1.245 173.816 174.700 0.601 0.000 0.987 138 T CA -0.227 62.157 62.100 0.472 0.000 1.109 138 T CB 0.598 69.650 68.868 0.308 0.000 0.932 138 T HN 0.748 nan 8.240 nan 0.000 0.518 139 Y N 1.956 122.514 120.300 0.430 0.000 2.388 139 Y HA 0.469 5.019 4.550 -0.000 0.000 0.328 139 Y C -0.108 175.926 175.900 0.225 0.000 0.963 139 Y CA -0.722 57.544 58.100 0.276 0.000 1.240 139 Y CB 0.865 39.305 38.460 -0.033 0.000 1.118 139 Y HN 0.837 nan 8.280 nan 0.000 0.484 140 E N 3.008 123.192 120.200 -0.027 0.000 2.369 140 E HA 0.211 4.561 4.350 0.000 0.000 0.270 140 E C -1.415 175.150 176.600 -0.058 0.000 0.909 140 E CA -1.479 54.936 56.400 0.026 0.000 0.775 140 E CB 1.749 31.506 29.700 0.095 0.000 1.270 140 E HN 0.431 nan 8.360 nan 0.000 0.445 141 N N 1.886 120.603 118.700 0.029 0.000 2.408 141 N HA 0.167 4.907 4.740 0.000 0.000 0.257 141 N C -1.251 174.324 175.510 0.109 0.000 1.064 141 N CA -0.141 52.948 53.050 0.065 0.000 0.952 141 N CB 0.481 39.019 38.487 0.084 0.000 1.093 141 N HN 0.373 nan 8.380 nan 0.000 0.490 142 L N 3.623 124.956 121.223 0.183 0.000 2.265 142 L HA 0.473 4.813 4.340 0.000 0.000 0.288 142 L C -0.713 176.388 176.870 0.385 0.000 1.058 142 L CA -0.073 54.916 54.840 0.249 0.000 0.809 142 L CB 0.559 42.780 42.059 0.270 0.000 1.179 142 L HN 0.542 nan 8.230 nan 0.000 0.429 143 T N 3.728 118.384 114.554 0.169 0.000 2.907 143 T HA 0.410 4.760 4.350 0.000 0.000 0.292 143 T C -0.315 174.103 174.700 -0.470 0.000 1.043 143 T CA -0.457 61.593 62.100 -0.084 0.000 1.003 143 T CB 1.448 70.217 68.868 -0.165 0.000 1.084 143 T HN 0.396 nan 8.240 nan 0.000 0.483 144 F N 0.272 119.482 119.950 -1.233 0.000 2.485 144 F HA 0.635 5.162 4.527 0.000 0.000 0.327 144 F C -0.281 175.190 175.800 -0.549 0.000 1.203 144 F CA -0.720 56.545 58.000 -1.225 0.000 1.295 144 F CB 0.167 38.148 39.000 -1.698 0.000 1.191 144 F HN 0.272 nan 8.300 nan 0.000 0.588 145 D N 0.806 120.987 120.400 -0.365 0.000 2.350 145 D HA 0.361 5.001 4.640 0.000 0.000 0.245 145 D C -1.058 175.177 176.300 -0.109 0.000 1.036 145 D CA -0.653 53.170 54.000 -0.295 0.000 0.848 145 D CB 2.004 42.702 40.800 -0.170 0.000 1.307 145 D HN 0.429 nan 8.370 nan 0.000 0.469 146 K N 0.871 121.196 120.400 -0.126 0.000 2.123 146 K HA 0.506 4.826 4.320 0.000 0.000 0.259 146 K C -0.842 175.741 176.600 -0.029 0.000 0.960 146 K CA -0.598 55.683 56.287 -0.010 0.000 0.872 146 K CB 0.916 33.419 32.500 0.004 0.000 1.079 146 K HN 0.274 nan 8.250 nan 0.000 0.440 147 I N 3.536 124.100 120.570 -0.010 0.000 2.378 147 I HA 0.327 4.497 4.170 0.000 0.000 0.291 147 I C -0.308 175.796 176.117 -0.022 0.000 0.992 147 I CA -0.535 60.751 61.300 -0.023 0.000 1.154 147 I CB 1.312 39.296 38.000 -0.027 0.000 1.315 147 I HN 0.589 nan 8.210 nan 0.000 0.448 148 Q N 3.808 123.592 119.800 -0.026 0.000 2.309 148 Q HA 0.383 4.723 4.340 0.000 0.000 0.264 148 Q C -0.530 175.454 176.000 -0.027 0.000 1.008 148 Q CA -0.991 54.800 55.803 -0.019 0.000 0.853 148 Q CB 2.215 30.946 28.738 -0.013 0.000 1.314 148 Q HN 0.396 nan 8.270 nan 0.000 0.448 149 N N 0.766 119.453 118.700 -0.022 0.000 2.483 149 N HA 0.093 4.833 4.740 0.000 0.000 0.264 149 N C -0.164 175.354 175.510 0.013 0.000 1.197 149 N CA 0.268 53.296 53.050 -0.036 0.000 0.927 149 N CB 0.866 39.355 38.487 0.004 0.000 1.065 149 N HN 0.697 nan 8.380 nan 0.000 0.461 150 G N 1.568 110.370 108.800 0.003 0.000 2.527 150 G HA2 0.103 4.063 3.960 0.000 0.000 0.248 150 G HA3 0.103 4.063 3.960 0.000 0.000 0.248 150 G C -0.003 174.970 174.900 0.121 0.000 1.231 150 G CA -0.420 44.708 45.100 0.047 0.000 0.838 150 G HN 0.462 nan 8.290 nan 0.000 0.570 151 K N -0.144 120.310 120.400 0.089 0.000 2.355 151 K HA 0.237 4.557 4.320 0.000 0.000 0.270 151 K C -0.073 176.584 176.600 0.096 0.000 1.003 151 K CA -0.377 55.962 56.287 0.087 0.000 0.957 151 K CB 1.330 33.857 32.500 0.045 0.000 0.939 151 K HN 0.175 nan 8.250 nan 0.000 0.482 152 V N 4.557 124.507 119.914 0.060 0.000 2.461 152 V HA 0.261 4.381 4.120 0.000 0.000 0.275 152 V C 0.120 176.212 176.094 -0.003 0.000 1.047 152 V CA -0.372 61.935 62.300 0.012 0.000 0.955 152 V CB 0.259 32.027 31.823 -0.091 0.000 0.988 152 V HN 0.534 nan 8.190 nan 0.000 0.471 153 I N 3.395 123.964 120.570 -0.003 0.000 2.545 153 I HA 0.640 4.810 4.170 0.000 0.000 0.292 153 I C 0.447 176.552 176.117 -0.019 0.000 1.040 153 I CA -0.755 60.541 61.300 -0.007 0.000 1.068 153 I CB 1.940 39.941 38.000 0.003 0.000 1.251 153 I HN 0.641 nan 8.210 nan 0.000 0.424 154 A N 4.104 126.913 122.820 -0.019 0.000 2.451 154 A HA 0.528 4.848 4.320 0.000 0.000 0.266 154 A C 1.201 178.777 177.584 -0.014 0.000 1.119 154 A CA 0.765 52.790 52.037 -0.020 0.000 0.786 154 A CB -0.429 18.562 19.000 -0.014 0.000 1.061 154 A HN 1.284 nan 8.150 nan 0.000 0.503 155 G N 1.802 110.592 108.800 -0.017 0.000 2.336 155 G HA2 -0.312 3.648 3.960 0.000 0.000 0.233 155 G HA3 -0.312 3.648 3.960 0.000 0.000 0.233 155 G C 1.086 175.984 174.900 -0.004 0.000 1.053 155 G CA 0.748 45.844 45.100 -0.006 0.000 0.625 155 G HN 0.590 nan 8.290 nan 0.000 0.511 156 M N 0.743 120.338 119.600 -0.010 0.000 2.394 156 M HA 0.192 4.672 4.480 0.000 0.000 0.266 156 M C 1.092 177.382 176.300 -0.016 0.000 1.098 156 M CA 0.940 56.236 55.300 -0.007 0.000 1.149 156 M CB 0.130 32.728 32.600 -0.003 0.000 1.369 156 M HN 0.234 nan 8.290 nan 0.000 0.450 157 S N 0.643 116.323 115.700 -0.033 0.000 2.687 157 S HA 0.236 4.706 4.470 0.000 0.000 0.283 157 S C 0.015 174.520 174.600 -0.160 0.000 1.170 157 S CA -0.704 57.465 58.200 -0.052 0.000 1.008 157 S CB 1.660 64.848 63.200 -0.020 0.000 1.026 157 S HN 0.131 nan 8.310 nan 0.000 0.541 158 K N 2.289 122.544 120.400 -0.242 0.000 2.219 158 K HA 0.383 4.703 4.320 0.000 0.000 0.280 158 K C -0.923 175.392 176.600 -0.475 0.000 1.104 158 K CA -0.063 55.879 56.287 -0.575 0.000 0.925 158 K CB -0.724 31.320 32.500 -0.761 0.000 1.261 158 K HN 0.557 nan 8.250 nan 0.000 0.445 159 I N 0.263 120.536 120.570 -0.496 0.000 2.918 159 I HA 0.311 4.481 4.170 0.000 0.000 0.301 159 I C -1.478 174.423 176.117 -0.361 0.000 1.312 159 I CA -1.243 59.851 61.300 -0.344 0.000 1.007 159 I CB 1.394 39.291 38.000 -0.172 0.000 1.281 159 I HN 0.196 nan 8.210 nan 0.000 0.440 160 Y N 3.131 123.413 120.300 -0.030 0.000 2.700 160 Y HA 0.757 5.307 4.550 0.000 0.000 0.333 160 Y C 0.786 176.685 175.900 -0.002 0.000 1.036 160 Y CA -0.323 57.790 58.100 0.023 0.000 1.287 160 Y CB 1.219 39.699 38.460 0.032 0.000 1.132 160 Y HN 0.849 nan 8.280 nan 0.000 0.510 161 G N 0.105 108.959 108.800 0.091 0.000 3.175 161 G HA2 0.613 4.573 3.960 0.000 0.000 0.255 161 G HA3 0.613 4.573 3.960 0.000 0.000 0.255 161 G C 0.387 175.313 174.900 0.042 0.000 1.352 161 G CA -0.333 44.796 45.100 0.048 0.000 1.037 161 G HN 0.896 nan 8.290 nan 0.000 0.556 162 G N -0.743 108.070 108.800 0.022 0.000 2.583 162 G HA2 -0.019 3.941 3.960 0.000 0.000 0.292 162 G HA3 -0.019 3.941 3.960 0.000 0.000 0.292 162 G C 0.759 175.671 174.900 0.019 0.000 1.203 162 G CA 1.345 46.455 45.100 0.017 0.000 0.987 162 G HN 2.105 nan 8.290 nan 0.000 0.554 163 T N -0.206 114.359 114.554 0.018 0.000 2.902 163 T HA 0.604 4.954 4.350 0.000 0.000 0.301 163 T C 0.713 175.425 174.700 0.020 0.000 1.012 163 T CA 0.669 62.778 62.100 0.015 0.000 1.151 163 T CB 1.175 70.049 68.868 0.011 0.000 0.946 163 T HN 2.181 nan 8.240 nan 0.000 0.542 164 A N 4.869 127.697 122.820 0.014 0.000 2.498 164 A HA 0.457 4.777 4.320 0.000 0.000 0.239 164 A C -0.848 176.740 177.584 0.008 0.000 1.068 164 A CA -1.164 50.879 52.037 0.011 0.000 0.766 164 A CB -0.553 18.448 19.000 0.003 0.000 1.003 164 A HN 0.861 nan 8.150 nan 0.000 0.497 165 P HA 0.419 nan 4.420 nan 0.000 0.206 165 P C 0.224 177.538 177.300 0.023 0.000 1.854 165 P CA 0.609 63.706 63.100 -0.005 0.000 0.969 165 P CB -0.271 31.410 31.700 -0.033 0.000 1.843 166 G N 1.678 110.520 108.800 0.071 0.000 2.764 166 G HA2 -0.128 3.832 3.960 0.000 0.000 0.686 166 G HA3 -0.128 3.832 3.960 0.000 0.000 0.686 166 G C -0.892 174.129 174.900 0.202 0.000 1.258 166 G CA -0.680 44.516 45.100 0.161 0.000 0.846 166 G HN 0.825 nan 8.290 nan 0.000 0.596 167 N N -0.309 118.489 118.700 0.163 0.000 2.397 167 N HA 0.664 5.404 4.740 0.000 0.000 0.291 167 N C -0.761 174.787 175.510 0.064 0.000 1.065 167 N CA -1.074 52.038 53.050 0.104 0.000 0.884 167 N CB 1.677 40.187 38.487 0.038 0.000 1.551 167 N HN 1.346 nan 8.380 nan 0.000 0.487 168 Y N 0.068 120.306 120.300 -0.105 0.000 2.341 168 Y HA 0.598 5.148 4.550 -0.000 0.000 0.338 168 Y C -1.082 174.720 175.900 -0.163 0.000 0.965 168 Y CA -1.015 56.945 58.100 -0.233 0.000 1.108 168 Y CB 1.563 39.723 38.460 -0.500 0.000 1.180 168 Y HN 0.285 nan 8.280 nan 0.000 0.458 169 K N 4.594 124.963 120.400 -0.052 0.000 2.159 169 K HA 0.260 4.580 4.320 0.000 0.000 0.266 169 K C -1.574 175.040 176.600 0.023 0.000 0.975 169 K CA -0.862 55.407 56.287 -0.031 0.000 0.865 169 K CB 1.597 34.106 32.500 0.016 0.000 1.087 169 K HN 0.754 nan 8.250 nan 0.000 0.446 170 Y N 2.707 123.035 120.300 0.048 0.000 2.539 170 Y HA 0.172 4.722 4.550 -0.000 0.000 0.352 170 Y C 0.518 176.451 175.900 0.055 0.000 1.004 170 Y CA -0.225 57.938 58.100 0.105 0.000 1.278 170 Y CB 0.073 38.584 38.460 0.084 0.000 1.136 170 Y HN 0.353 nan 8.280 nan 0.000 0.528 171 I N 2.007 122.673 120.570 0.160 0.000 3.205 171 I HA 0.425 4.595 4.170 0.000 0.000 0.310 171 I C -0.388 175.779 176.117 0.083 0.000 1.089 171 I CA -1.544 59.813 61.300 0.096 0.000 1.023 171 I CB 1.133 39.167 38.000 0.056 0.000 1.269 171 I HN 0.172 nan 8.210 nan 0.000 0.512 172 K N 1.238 121.669 120.400 0.052 0.000 2.300 172 K HA 0.540 4.860 4.320 0.000 0.000 0.264 172 K C 0.228 176.842 176.600 0.023 0.000 1.083 172 K CA 0.554 56.864 56.287 0.038 0.000 0.958 172 K CB 0.284 32.802 32.500 0.030 0.000 1.318 172 K HN 0.776 nan 8.250 nan 0.000 0.448 173 G N 1.838 110.647 108.800 0.015 0.000 2.490 173 G HA2 -0.396 3.564 3.960 0.000 0.000 0.214 173 G HA3 -0.396 3.564 3.960 0.000 0.000 0.214 173 G C 1.064 175.961 174.900 -0.004 0.000 1.151 173 G CA 0.517 45.618 45.100 0.003 0.000 0.684 173 G HN 0.616 nan 8.290 nan 0.000 0.518 174 T N -0.688 113.868 114.554 0.003 0.000 2.937 174 T HA 0.328 4.678 4.350 0.000 0.000 0.260 174 T C 1.982 176.679 174.700 -0.006 0.000 1.051 174 T CA 1.706 63.805 62.100 -0.000 0.000 1.141 174 T CB -0.219 68.653 68.868 0.006 0.000 0.879 174 T HN 1.747 nan 8.240 nan 0.000 0.459 175 S N 1.871 117.576 115.700 0.008 0.000 4.092 175 S HA -0.278 4.192 4.470 0.000 0.000 0.538 175 S C 0.149 174.761 174.600 0.020 0.000 0.930 175 S CA 1.745 59.955 58.200 0.016 0.000 3.400 175 S CB -1.422 61.774 63.200 -0.006 0.000 2.347 175 S HN 1.053 nan 8.310 nan 0.000 0.539 176 Y N 0.918 121.117 120.300 -0.169 0.000 2.338 176 Y HA 0.690 5.240 4.550 0.000 0.000 0.333 176 Y C -0.337 175.390 175.900 -0.288 0.000 0.968 176 Y CA -0.179 57.761 58.100 -0.266 0.000 1.123 176 Y CB 1.520 39.734 38.460 -0.411 0.000 1.165 176 Y HN 0.549 nan 8.280 nan 0.000 0.452 177 T N 1.587 116.062 114.554 -0.132 0.000 2.812 177 T HA 0.448 4.798 4.350 0.000 0.000 0.282 177 T C -0.925 173.742 174.700 -0.055 0.000 0.990 177 T CA -0.687 61.336 62.100 -0.128 0.000 0.960 177 T CB 0.352 69.193 68.868 -0.045 0.000 0.948 177 T HN 0.570 nan 8.240 nan 0.000 0.438 178 Y N 3.151 123.479 120.300 0.046 0.000 2.712 178 Y HA 0.109 4.659 4.550 -0.000 0.000 0.333 178 Y C 1.764 177.695 175.900 0.051 0.000 1.225 178 Y CA -0.366 57.774 58.100 0.067 0.000 1.499 178 Y CB 0.116 38.584 38.460 0.014 0.000 1.288 178 Y HN 0.861 nan 8.280 nan 0.000 0.575 179 Y N 1.533 121.903 120.300 0.115 0.000 2.114 179 Y HA 0.239 4.789 4.550 -0.000 0.000 0.284 179 Y C 1.159 177.092 175.900 0.055 0.000 1.143 179 Y CA 0.827 58.960 58.100 0.056 0.000 1.135 179 Y CB -0.427 38.049 38.460 0.025 0.000 0.980 179 Y HN 0.575 nan 8.280 nan 0.000 0.499 180 G N -0.660 107.533 108.800 -1.012 0.000 2.510 180 G HA2 0.423 4.383 3.960 0.000 0.000 0.277 180 G HA3 0.423 4.383 3.960 0.000 0.000 0.277 180 G C -1.833 172.625 174.900 -0.736 0.000 1.223 180 G CA -0.876 43.775 45.100 -0.748 0.000 0.887 180 G HN 0.182 nan 8.290 nan 0.000 0.485 181 E N 0.231 120.154 120.200 -0.461 0.000 2.266 181 E HA 0.492 4.843 4.350 0.000 0.000 0.268 181 E C -0.356 176.161 176.600 -0.139 0.000 0.879 181 E CA -0.665 55.580 56.400 -0.259 0.000 0.762 181 E CB 2.136 31.738 29.700 -0.164 0.000 1.199 181 E HN 0.631 nan 8.360 nan 0.000 0.422 182 S N 1.662 117.340 115.700 -0.036 0.000 2.537 182 S HA 0.038 4.508 4.470 0.000 0.000 0.286 182 S C 0.310 174.911 174.600 0.002 0.000 1.299 182 S CA -0.231 57.988 58.200 0.032 0.000 1.067 182 S CB 0.500 63.732 63.200 0.054 0.000 0.864 182 S HN 0.754 nan 8.310 nan 0.000 0.494 183 D N 0.997 121.405 120.400 0.013 0.000 2.705 183 D HA -0.195 4.445 4.640 0.000 0.000 0.240 183 D C 0.064 176.356 176.300 -0.014 0.000 1.137 183 D CA 0.761 54.762 54.000 0.002 0.000 0.677 183 D CB -1.484 39.317 40.800 0.002 0.000 1.049 183 D HN 0.736 nan 8.370 nan 0.000 0.427 184 I N -0.269 120.287 120.570 -0.023 0.000 3.334 184 I HA -0.113 4.057 4.170 0.000 0.000 0.282 184 I C 1.574 177.681 176.117 -0.018 0.000 1.313 184 I CA 0.752 62.031 61.300 -0.036 0.000 1.396 184 I CB 0.050 38.015 38.000 -0.059 0.000 1.054 184 I HN 0.183 nan 8.210 nan 0.000 0.495 185 D N 0.725 121.121 120.400 -0.006 0.000 2.347 185 D HA -0.156 4.484 4.640 0.000 0.000 0.215 185 D C 2.300 178.596 176.300 -0.006 0.000 0.976 185 D CA 0.635 54.636 54.000 0.002 0.000 0.884 185 D CB 0.173 40.977 40.800 0.006 0.000 0.915 185 D HN 0.420 nan 8.370 nan 0.000 0.526 186 R N -0.376 120.116 120.500 -0.012 0.000 2.119 186 R HA -0.004 4.336 4.340 0.000 0.000 0.222 186 R C 0.222 176.511 176.300 -0.017 0.000 1.088 186 R CA 0.236 56.326 56.100 -0.017 0.000 0.984 186 R CB -0.272 30.018 30.300 -0.017 0.000 0.884 186 R HN 0.073 nan 8.270 nan 0.000 0.447 187 L N 3.372 124.586 121.223 -0.014 0.000 2.361 187 L HA 0.189 4.529 4.340 0.000 0.000 0.278 187 L C -0.235 176.638 176.870 0.004 0.000 1.113 187 L CA 0.400 55.234 54.840 -0.010 0.000 0.849 187 L CB 0.923 42.971 42.059 -0.018 0.000 1.155 187 L HN 0.339 nan 8.230 nan 0.000 0.452 188 S N 4.220 119.924 115.700 0.007 0.000 2.619 188 S HA 0.640 5.110 4.470 0.000 0.000 0.280 188 S C -0.623 173.992 174.600 0.025 0.000 1.150 188 S CA -1.046 57.169 58.200 0.024 0.000 0.978 188 S CB 2.393 65.563 63.200 -0.049 0.000 1.041 188 S HN 0.647 nan 8.310 nan 0.000 0.485 189 R N 2.264 122.772 120.500 0.013 0.000 2.387 189 R HA 0.482 4.822 4.340 0.000 0.000 0.314 189 R C -1.772 174.530 176.300 0.005 0.000 0.958 189 R CA -0.666 55.454 56.100 0.034 0.000 0.846 189 R CB 0.816 31.128 30.300 0.021 0.000 1.147 189 R HN 0.767 nan 8.270 nan 0.000 0.447 190 W N 4.345 125.655 121.300 0.017 0.000 2.360 190 W HA 0.199 4.859 4.660 0.000 0.000 0.344 190 W C -0.151 176.352 176.519 -0.028 0.000 1.025 190 W CA -0.310 57.032 57.345 -0.005 0.000 1.480 190 W CB 0.908 30.307 29.460 -0.101 0.000 1.350 190 W HN 0.404 nan 8.180 nan 0.000 0.382 191 D N 3.270 123.753 120.400 0.140 0.000 2.264 191 D HA 0.301 4.941 4.640 0.000 0.000 0.250 191 D C -0.644 175.714 176.300 0.097 0.000 1.113 191 D CA -0.222 53.834 54.000 0.093 0.000 0.871 191 D CB 1.022 41.847 40.800 0.041 0.000 1.167 191 D HN 0.226 nan 8.370 nan 0.000 0.447 192 I N 4.133 124.758 120.570 0.091 0.000 2.390 192 I HA 0.198 4.368 4.170 0.000 0.000 0.283 192 I C 1.382 177.540 176.117 0.069 0.000 1.016 192 I CA -0.410 60.939 61.300 0.082 0.000 1.151 192 I CB 1.585 39.643 38.000 0.097 0.000 1.293 192 I HN 0.176 nan 8.210 nan 0.000 0.458 193 K N 3.535 123.971 120.400 0.059 0.000 2.276 193 K HA 0.226 4.546 4.320 0.000 0.000 0.198 193 K C 0.187 176.816 176.600 0.049 0.000 1.052 193 K CA 0.467 56.784 56.287 0.050 0.000 0.984 193 K CB 0.575 33.100 32.500 0.042 0.000 0.836 193 K HN 0.491 nan 8.250 nan 0.000 0.490 194 E N 1.048 121.281 120.200 0.056 0.000 2.336 194 E HA 0.111 4.461 4.350 0.000 0.000 0.267 194 E C -1.149 175.487 176.600 0.060 0.000 0.906 194 E CA -0.480 55.953 56.400 0.056 0.000 0.781 194 E CB 1.897 31.635 29.700 0.064 0.000 1.261 194 E HN 0.071 nan 8.360 nan 0.000 0.436 195 E N 2.129 122.361 120.200 0.053 0.000 2.415 195 E HA 0.112 4.462 4.350 0.000 0.000 0.260 195 E C -0.463 176.196 176.600 0.098 0.000 1.016 195 E CA -0.154 56.278 56.400 0.052 0.000 0.924 195 E CB 0.125 29.844 29.700 0.031 0.000 0.961 195 E HN 0.340 nan 8.360 nan 0.000 0.459 196 I N 2.590 123.225 120.570 0.109 0.000 2.525 196 I HA 0.314 4.484 4.170 0.000 0.000 0.301 196 I C 0.208 176.488 176.117 0.271 0.000 0.992 196 I CA -0.508 60.911 61.300 0.198 0.000 1.162 196 I CB 1.199 39.280 38.000 0.136 0.000 1.332 196 I HN 0.570 nan 8.210 nan 0.000 0.458 197 F N 2.723 122.723 119.950 0.084 0.000 2.298 197 F HA 0.463 4.990 4.527 0.000 0.000 0.282 197 F C 0.703 176.571 175.800 0.114 0.000 1.045 197 F CA 0.370 58.415 58.000 0.075 0.000 1.280 197 F CB -0.804 38.218 39.000 0.038 0.000 1.114 197 F HN 0.577 nan 8.300 nan 0.000 0.546 198 S N 0.275 115.668 115.700 -0.512 0.000 2.634 198 S HA 0.764 5.234 4.470 0.000 0.000 0.296 198 S C -1.060 173.508 174.600 -0.054 0.000 1.104 198 S CA -0.682 57.294 58.200 -0.372 0.000 0.920 198 S CB 2.231 65.056 63.200 -0.625 0.000 1.111 198 S HN 0.558 nan 8.310 nan 0.000 0.493 199 F N -1.771 118.109 119.950 -0.117 0.000 2.678 199 F HA 0.672 5.199 4.527 -0.000 0.000 0.308 199 F C -0.964 174.841 175.800 0.008 0.000 1.118 199 F CA -1.229 56.767 58.000 -0.007 0.000 0.959 199 F CB 1.908 40.994 39.000 0.143 0.000 1.305 199 F HN 0.613 nan 8.300 nan 0.000 0.443 200 M N 3.425 123.112 119.600 0.145 0.000 2.065 200 M HA 0.490 4.970 4.480 0.000 0.000 0.308 200 M C -0.762 175.479 176.300 -0.099 0.000 0.939 200 M CA -0.063 55.238 55.300 0.001 0.000 0.890 200 M CB 0.440 33.064 32.600 0.040 0.000 1.383 200 M HN 1.047 nan 8.290 nan 0.000 0.381 201 G N 4.052 112.699 108.800 -0.255 0.000 2.367 201 G HA2 0.643 4.603 3.960 0.000 0.000 0.314 201 G HA3 0.643 4.603 3.960 0.000 0.000 0.314 201 G C -0.840 173.730 174.900 -0.549 0.000 1.130 201 G CA -0.524 44.034 45.100 -0.904 0.000 0.864 201 G HN 0.729 nan 8.290 nan 0.000 0.486 202 I N 2.190 122.429 120.570 -0.552 0.000 2.337 202 I HA 0.221 4.391 4.170 0.000 0.000 0.285 202 I C -0.182 175.627 176.117 -0.512 0.000 1.041 202 I CA -0.208 60.835 61.300 -0.427 0.000 1.199 202 I CB 1.184 38.925 38.000 -0.432 0.000 1.370 202 I HN 0.139 nan 8.210 nan 0.000 0.470 203 L N 6.546 127.562 121.223 -0.344 0.000 2.290 203 L HA 0.336 4.676 4.340 0.000 0.000 0.284 203 L C -0.916 175.819 176.870 -0.226 0.000 1.078 203 L CA -0.533 54.188 54.840 -0.199 0.000 0.815 203 L CB 0.188 42.234 42.059 -0.021 0.000 1.162 203 L HN 0.398 nan 8.230 nan 0.000 0.435 204 Y N 3.971 124.321 120.300 0.084 0.000 2.491 204 Y HA 0.357 4.907 4.550 -0.000 0.000 0.334 204 Y C -2.141 173.801 175.900 0.071 0.000 0.969 204 Y CA -2.752 55.404 58.100 0.095 0.000 1.241 204 Y CB 0.598 39.105 38.460 0.078 0.000 1.105 204 Y HN 0.399 nan 8.280 nan 0.000 0.503 205 P HA 0.264 nan 4.420 nan 0.000 0.281 205 P C 0.197 177.558 177.300 0.102 0.000 1.249 205 P CA -0.585 62.584 63.100 0.116 0.000 0.810 205 P CB 1.992 33.742 31.700 0.084 0.000 1.008 206 K N 0.861 121.303 120.400 0.070 0.000 2.102 206 K HA 0.207 4.527 4.320 0.000 0.000 0.208 206 K C 0.336 176.960 176.600 0.039 0.000 1.027 206 K CA 0.578 56.896 56.287 0.052 0.000 0.958 206 K CB -0.104 32.418 32.500 0.037 0.000 0.819 206 K HN 0.325 nan 8.250 nan 0.000 0.453 207 L N 3.137 124.378 121.223 0.030 0.000 2.309 207 L HA 0.354 4.694 4.340 0.000 0.000 0.282 207 L C -2.331 174.552 176.870 0.023 0.000 1.036 207 L CA -2.323 52.531 54.840 0.022 0.000 0.806 207 L CB 1.444 43.512 42.059 0.015 0.000 1.220 207 L HN 0.115 nan 8.230 nan 0.000 0.429 208 P HA 0.177 nan 4.420 nan 0.000 0.278 208 P C -0.583 176.725 177.300 0.013 0.000 1.238 208 P CA -0.304 62.806 63.100 0.017 0.000 0.794 208 P CB 1.127 32.835 31.700 0.014 0.000 0.955 209 K N -1.946 118.462 120.400 0.013 0.000 3.553 209 K HA -0.073 4.247 4.320 0.000 0.000 0.303 209 K C -0.194 176.411 176.600 0.007 0.000 1.327 209 K CA 1.113 57.405 56.287 0.010 0.000 0.983 209 K CB -2.301 30.203 32.500 0.006 0.000 1.275 209 K HN 0.552 nan 8.250 nan 0.000 0.453 210 T N 2.480 117.040 114.554 0.009 0.000 2.794 210 T HA 0.324 4.674 4.350 0.000 0.000 0.280 210 T C -2.622 172.082 174.700 0.005 0.000 0.987 210 T CA -1.503 60.599 62.100 0.003 0.000 0.993 210 T CB 1.646 70.515 68.868 0.002 0.000 0.939 210 T HN -0.108 nan 8.240 nan 0.000 0.449 211 P HA 0.237 nan 4.420 nan 0.000 0.260 211 P C -1.103 176.191 177.300 -0.009 0.000 1.207 211 P CA -0.156 62.934 63.100 -0.017 0.000 0.780 211 P CB -0.008 31.662 31.700 -0.050 0.000 0.789 212 A N 3.592 126.432 122.820 0.033 0.000 2.303 212 A HA 0.828 5.148 4.320 0.000 0.000 0.320 212 A C 0.362 178.004 177.584 0.098 0.000 1.192 212 A CA -0.134 51.936 52.037 0.055 0.000 0.821 212 A CB 1.095 20.142 19.000 0.078 0.000 1.188 212 A HN 0.708 nan 8.150 nan 0.000 0.492 213 G N -0.080 108.739 108.800 0.032 0.000 2.339 213 G HA2 0.563 4.523 3.960 0.000 0.000 0.302 213 G HA3 0.563 4.523 3.960 0.000 0.000 0.302 213 G C -0.701 174.143 174.900 -0.092 0.000 1.425 213 G CA -0.028 45.085 45.100 0.021 0.000 0.899 213 G HN 1.916 nan 8.290 nan 0.000 0.619 214 V N -1.399 118.447 119.914 -0.113 0.000 2.785 214 V HA 0.913 5.033 4.120 0.000 0.000 0.300 214 V C 0.392 176.231 176.094 -0.425 0.000 1.062 214 V CA -0.514 61.592 62.300 -0.324 0.000 1.029 214 V CB 1.245 32.798 31.823 -0.451 0.000 1.024 214 V HN 1.248 nan 8.190 nan 0.000 0.477 215 R N 2.199 122.354 120.500 -0.575 0.000 2.854 215 R HA 0.738 5.078 4.340 0.000 0.000 0.271 215 R C -1.848 173.983 176.300 -0.781 0.000 0.994 215 R CA -0.741 55.065 56.100 -0.490 0.000 0.945 215 R CB 1.831 31.957 30.300 -0.290 0.000 1.194 215 R HN 0.543 nan 8.270 nan 0.000 0.476 216 F N 1.683 121.405 119.950 -0.381 0.000 2.482 216 F HA 0.460 4.987 4.527 -0.000 0.000 0.331 216 F C -0.225 175.196 175.800 -0.633 0.000 1.115 216 F CA -0.896 56.806 58.000 -0.498 0.000 0.955 216 F CB 1.920 40.595 39.000 -0.541 0.000 1.136 216 F HN 0.148 nan 8.300 nan 0.000 0.452 217 L N 3.549 124.653 121.223 -0.198 0.000 2.309 217 L HA 0.396 4.736 4.340 0.000 0.000 0.282 217 L C -0.293 176.633 176.870 0.094 0.000 1.036 217 L CA -0.988 53.791 54.840 -0.102 0.000 0.806 217 L CB 1.297 43.329 42.059 -0.045 0.000 1.220 217 L HN 0.605 nan 8.230 nan 0.000 0.429 218 D N 0.292 120.821 120.400 0.214 0.000 2.447 218 D HA 0.003 4.643 4.640 0.000 0.000 0.265 218 D C 0.617 177.010 176.300 0.155 0.000 1.250 218 D CA -0.506 53.687 54.000 0.323 0.000 1.046 218 D CB 0.405 41.409 40.800 0.340 0.000 1.095 218 D HN 0.577 nan 8.370 nan 0.000 0.555 219 D N -0.505 119.966 120.400 0.119 0.000 2.309 219 D HA -0.170 4.470 4.640 0.000 0.000 0.212 219 D C 1.634 177.968 176.300 0.056 0.000 0.968 219 D CA 0.854 54.899 54.000 0.074 0.000 0.882 219 D CB -0.653 40.181 40.800 0.056 0.000 0.918 219 D HN 0.693 nan 8.370 nan 0.000 0.503 220 I N -4.774 115.832 120.570 0.061 0.000 3.928 220 I HA 0.484 4.654 4.170 0.000 0.000 0.335 220 I C 1.198 177.337 176.117 0.038 0.000 1.325 220 I CA 0.068 61.394 61.300 0.044 0.000 1.107 220 I CB 0.118 38.142 38.000 0.041 0.000 1.014 220 I HN 0.017 nan 8.210 nan 0.000 0.400 221 G N 1.865 110.689 108.800 0.041 0.000 2.182 221 G HA2 -0.242 3.718 3.960 0.000 0.000 0.248 221 G HA3 -0.242 3.718 3.960 0.000 0.000 0.248 221 G C -0.408 174.501 174.900 0.016 0.000 1.042 221 G CA -0.156 44.957 45.100 0.022 0.000 0.775 221 G HN 0.504 nan 8.290 nan 0.000 0.501 222 N N -0.039 118.683 118.700 0.036 0.000 2.404 222 N HA 0.476 5.216 4.740 0.000 0.000 0.297 222 N C -0.526 174.992 175.510 0.014 0.000 1.163 222 N CA -0.541 52.529 53.050 0.033 0.000 0.864 222 N CB 1.596 40.121 38.487 0.062 0.000 1.247 222 N HN 0.453 nan 8.380 nan 0.000 0.510 223 E N 0.861 121.054 120.200 -0.011 0.000 2.175 223 E HA 0.136 4.486 4.350 0.000 0.000 0.278 223 E C -0.206 176.401 176.600 0.010 0.000 0.969 223 E CA -0.339 56.011 56.400 -0.084 0.000 0.796 223 E CB 0.694 30.338 29.700 -0.093 0.000 1.104 223 E HN 0.630 nan 8.360 nan 0.000 0.395 224 Y N 1.845 122.187 120.300 0.069 0.000 2.506 224 Y HA 0.353 4.903 4.550 -0.000 0.000 0.287 224 Y C 0.850 176.805 175.900 0.092 0.000 1.147 224 Y CA -0.179 57.963 58.100 0.070 0.000 1.241 224 Y CB 0.180 38.677 38.460 0.062 0.000 1.279 224 Y HN 0.314 nan 8.280 nan 0.000 0.527 225 T N 0.460 115.056 114.554 0.070 0.000 2.906 225 T HA 0.817 5.167 4.350 0.000 0.000 0.295 225 T C -1.720 173.021 174.700 0.068 0.000 1.061 225 T CA -0.259 61.937 62.100 0.161 0.000 1.000 225 T CB 1.482 70.536 68.868 0.310 0.000 1.103 225 T HN 0.677 nan 8.240 nan 0.000 0.486 226 A N 3.761 126.596 122.820 0.024 0.000 2.491 226 A HA 0.616 4.936 4.320 0.000 0.000 0.293 226 A C -1.211 176.237 177.584 -0.225 0.000 1.047 226 A CA -0.670 51.311 52.037 -0.092 0.000 0.735 226 A CB 0.959 19.882 19.000 -0.128 0.000 1.281 226 A HN 0.682 nan 8.150 nan 0.000 0.398 227 I N 3.015 123.406 120.570 -0.298 0.000 2.282 227 I HA 0.389 4.559 4.170 0.000 0.000 0.290 227 I C -0.270 175.479 176.117 -0.613 0.000 1.090 227 I CA -0.532 60.455 61.300 -0.521 0.000 1.231 227 I CB 0.242 38.028 38.000 -0.358 0.000 1.434 227 I HN 0.290 nan 8.210 nan 0.000 0.487 228 V N 7.690 127.176 119.914 -0.713 0.000 2.540 228 V HA 0.564 4.684 4.120 0.000 0.000 0.302 228 V C -0.892 174.777 176.094 -0.708 0.000 1.035 228 V CA -0.431 61.521 62.300 -0.580 0.000 0.873 228 V CB 2.265 33.915 31.823 -0.288 0.000 0.992 228 V HN 0.406 nan 8.190 nan 0.000 0.428 229 F N 4.987 124.869 119.950 -0.113 0.000 2.508 229 F HA 0.592 5.119 4.527 -0.000 0.000 0.325 229 F C 0.263 176.014 175.800 -0.082 0.000 1.090 229 F CA -0.913 57.018 58.000 -0.116 0.000 0.945 229 F CB 1.835 40.782 39.000 -0.088 0.000 1.156 229 F HN 0.420 nan 8.300 nan 0.000 0.463 230 K N 0.526 120.981 120.400 0.091 0.000 2.419 230 K HA 0.455 4.775 4.320 0.000 0.000 0.244 230 K C -0.605 176.021 176.600 0.043 0.000 1.045 230 K CA -0.593 55.721 56.287 0.045 0.000 1.004 230 K CB 0.705 33.209 32.500 0.006 0.000 1.376 230 K HN 0.679 nan 8.250 nan 0.000 0.460 231 T N -0.336 114.243 114.554 0.041 0.000 2.899 231 T HA 0.179 4.529 4.350 0.000 0.000 0.284 231 T C 0.668 175.373 174.700 0.008 0.000 1.004 231 T CA -0.548 61.561 62.100 0.015 0.000 1.043 231 T CB 1.513 70.382 68.868 0.001 0.000 1.013 231 T HN 0.488 nan 8.240 nan 0.000 0.518 232 E N 0.046 120.246 120.200 -0.000 0.000 2.122 232 E HA 0.097 4.447 4.350 0.000 0.000 0.190 232 E C 0.767 177.367 176.600 -0.000 0.000 0.977 232 E CA 0.997 57.397 56.400 -0.000 0.000 0.820 232 E CB 0.186 29.885 29.700 -0.003 0.000 0.770 232 E HN 0.548 nan 8.360 nan 0.000 0.462 233 Q N -0.129 119.669 119.800 -0.005 0.000 2.416 233 Q HA 0.370 4.710 4.340 0.000 0.000 0.279 233 Q C -0.662 175.339 176.000 0.002 0.000 1.101 233 Q CA -0.930 54.872 55.803 -0.001 0.000 0.830 233 Q CB 2.358 31.093 28.738 -0.005 0.000 1.402 233 Q HN -0.071 nan 8.270 nan 0.000 0.445 234 V N 2.103 122.024 119.914 0.011 0.000 2.425 234 V HA 0.013 4.133 4.120 0.000 0.000 0.276 234 V C 0.382 176.488 176.094 0.020 0.000 1.017 234 V CA -0.354 61.960 62.300 0.022 0.000 1.062 234 V CB -0.281 31.563 31.823 0.034 0.000 0.997 234 V HN 0.498 nan 8.190 nan 0.000 0.476 235 Q N 2.906 122.712 119.800 0.011 0.000 2.327 235 Q HA 0.186 4.526 4.340 0.000 0.000 0.254 235 Q C 0.780 176.808 176.000 0.047 0.000 0.952 235 Q CA -0.288 55.509 55.803 -0.009 0.000 0.884 235 Q CB 1.138 29.841 28.738 -0.059 0.000 1.224 235 Q HN 0.655 nan 8.270 nan 0.000 0.422 236 D N 1.041 121.476 120.400 0.058 0.000 2.178 236 D HA -0.078 4.562 4.640 0.000 0.000 0.202 236 D C 0.164 176.679 176.300 0.359 0.000 0.974 236 D CA 1.402 55.518 54.000 0.193 0.000 0.841 236 D CB 0.164 41.098 40.800 0.224 0.000 0.953 236 D HN 0.568 nan 8.370 nan 0.000 0.478 237 Y N -2.077 118.279 120.300 0.093 0.000 2.465 237 Y HA 0.450 5.000 4.550 0.000 0.000 0.323 237 Y C -1.539 174.334 175.900 -0.044 0.000 1.191 237 Y CA -1.190 56.869 58.100 -0.068 0.000 1.082 237 Y CB 0.231 38.521 38.460 -0.283 0.000 1.334 237 Y HN -0.322 nan 8.280 nan 0.000 0.449 238 I N 4.940 125.496 120.570 -0.022 0.000 2.331 238 I HA 0.352 4.522 4.170 0.000 0.000 0.292 238 I C -0.633 175.484 176.117 -0.000 0.000 0.998 238 I CA -0.820 60.436 61.300 -0.074 0.000 1.267 238 I CB 1.655 39.588 38.000 -0.110 0.000 1.386 238 I HN 0.719 nan 8.210 nan 0.000 0.476 239 L N 8.633 129.884 121.223 0.046 0.000 2.265 239 L HA 0.600 4.940 4.340 0.000 0.000 0.289 239 L C -0.535 176.328 176.870 -0.010 0.000 1.033 239 L CA -0.603 54.268 54.840 0.053 0.000 0.814 239 L CB 0.847 43.005 42.059 0.164 0.000 1.203 239 L HN 0.585 nan 8.230 nan 0.000 0.423 240 I N 2.499 123.047 120.570 -0.036 0.000 2.406 240 I HA 0.552 4.722 4.170 0.000 0.000 0.290 240 I C -1.206 174.798 176.117 -0.189 0.000 0.999 240 I CA -0.562 60.713 61.300 -0.042 0.000 1.124 240 I CB 1.858 39.984 38.000 0.210 0.000 1.289 240 I HN 0.498 nan 8.210 nan 0.000 0.441 241 N N 3.770 122.258 118.700 -0.354 0.000 2.346 241 N HA 0.393 5.133 4.740 0.000 0.000 0.289 241 N C -0.099 175.149 175.510 -0.437 0.000 1.027 241 N CA -0.551 52.291 53.050 -0.347 0.000 0.864 241 N CB 2.284 40.635 38.487 -0.227 0.000 1.370 241 N HN 0.717 nan 8.380 nan 0.000 0.481 242 T N 0.705 114.977 114.554 -0.470 0.000 3.107 242 T HA 0.026 4.376 4.350 0.000 0.000 0.249 242 T C 0.053 174.621 174.700 -0.219 0.000 1.096 242 T CA -0.103 61.780 62.100 -0.361 0.000 1.012 242 T CB -0.346 68.106 68.868 -0.692 0.000 0.977 242 T HN 0.526 nan 8.240 nan 0.000 0.527 243 D N 2.015 122.280 120.400 -0.226 0.000 2.493 243 D HA 0.023 4.663 4.640 0.000 0.000 0.240 243 D C 1.632 177.867 176.300 -0.107 0.000 1.142 243 D CA 0.050 53.942 54.000 -0.180 0.000 0.872 243 D CB 1.069 41.801 40.800 -0.113 0.000 1.173 243 D HN 0.046 nan 8.370 nan 0.000 0.467 244 V N 2.451 122.308 119.914 -0.096 0.000 2.343 244 V HA -0.215 3.905 4.120 0.000 0.000 0.247 244 V C 1.586 177.642 176.094 -0.064 0.000 1.051 244 V CA 1.468 63.738 62.300 -0.050 0.000 1.036 244 V CB -0.584 31.221 31.823 -0.029 0.000 0.654 244 V HN 0.511 nan 8.190 nan 0.000 0.451 245 N N 1.975 120.597 118.700 -0.131 0.000 2.106 245 N HA -0.075 4.665 4.740 0.000 0.000 0.188 245 N C 0.695 176.201 175.510 -0.006 0.000 1.029 245 N CA 1.814 54.785 53.050 -0.130 0.000 0.848 245 N CB -0.402 37.854 38.487 -0.386 0.000 1.007 245 N HN 0.931 nan 8.380 nan 0.000 0.423 246 D N 0.532 120.956 120.400 0.040 0.000 2.441 246 D HA 0.111 4.751 4.640 0.000 0.000 0.287 246 D C -0.821 175.466 176.300 -0.021 0.000 1.198 246 D CA -0.316 53.719 54.000 0.057 0.000 0.894 246 D CB -0.378 40.506 40.800 0.141 0.000 1.070 246 D HN 0.005 nan 8.370 nan 0.000 0.499 247 E N 0.668 120.839 120.200 -0.048 0.000 2.376 247 E HA 0.245 4.595 4.350 0.000 0.000 0.266 247 E C -0.342 176.117 176.600 -0.235 0.000 1.009 247 E CA 0.346 56.653 56.400 -0.155 0.000 0.902 247 E CB 0.939 30.647 29.700 0.014 0.000 0.972 247 E HN 0.267 nan 8.360 nan 0.000 0.439 248 T N 3.224 117.511 114.554 -0.445 0.000 2.841 248 T HA 0.356 4.706 4.350 0.000 0.000 0.285 248 T C -1.133 173.237 174.700 -0.550 0.000 0.991 248 T CA -0.602 61.308 62.100 -0.317 0.000 0.966 248 T CB 0.359 69.147 68.868 -0.133 0.000 0.962 248 T HN 0.304 nan 8.240 nan 0.000 0.438 249 Y N 2.890 123.228 120.300 0.064 0.000 2.535 249 Y HA 0.310 4.860 4.550 0.000 0.000 0.351 249 Y C 0.324 176.143 175.900 -0.136 0.000 1.050 249 Y CA -1.125 56.981 58.100 0.010 0.000 1.168 249 Y CB 0.669 39.245 38.460 0.193 0.000 1.116 249 Y HN 0.526 nan 8.280 nan 0.000 0.654 250 Q N 0.035 119.804 119.800 -0.051 0.000 2.333 250 Q HA 0.744 5.084 4.340 0.000 0.000 0.267 250 Q C -0.159 175.733 176.000 -0.180 0.000 1.012 250 Q CA -1.222 54.500 55.803 -0.135 0.000 0.824 250 Q CB 2.317 30.968 28.738 -0.145 0.000 1.290 250 Q HN 0.617 nan 8.270 nan 0.000 0.449 251 G N 3.007 111.640 108.800 -0.278 0.000 2.393 251 G HA2 0.318 4.278 3.960 0.000 0.000 0.311 251 G HA3 0.318 4.278 3.960 0.000 0.000 0.311 251 G C -1.307 173.412 174.900 -0.302 0.000 1.067 251 G CA -0.557 44.388 45.100 -0.259 0.000 1.000 251 G HN 0.581 nan 8.290 nan 0.000 0.422 252 W N 1.697 122.693 121.300 -0.506 0.000 2.316 252 W HA 0.506 5.166 4.660 0.000 0.000 0.311 252 W C 0.627 176.894 176.519 -0.419 0.000 1.217 252 W CA -0.440 56.573 57.345 -0.553 0.000 1.199 252 W CB 1.472 30.322 29.460 -1.016 0.000 1.202 252 W HN 0.259 nan 8.180 nan 0.000 0.528 253 K N 3.259 123.644 120.400 -0.026 0.000 2.579 253 K HA 0.488 4.808 4.320 0.000 0.000 0.250 253 K C 0.653 177.298 176.600 0.074 0.000 0.952 253 K CA 0.283 56.577 56.287 0.011 0.000 0.857 253 K CB 0.886 33.370 32.500 -0.026 0.000 1.123 253 K HN 0.686 nan 8.250 nan 0.000 0.433 254 G N 2.238 111.111 108.800 0.122 0.000 2.574 254 G HA2 -0.420 3.540 3.960 0.000 0.000 0.301 254 G HA3 -0.420 3.540 3.960 0.000 0.000 0.301 254 G C 0.621 175.655 174.900 0.224 0.000 1.166 254 G CA 0.841 46.025 45.100 0.139 0.000 0.971 254 G HN 0.702 nan 8.290 nan 0.000 0.542 255 T N -1.742 112.929 114.554 0.195 0.000 3.054 255 T HA 0.483 4.833 4.350 0.000 0.000 0.255 255 T C 0.725 175.552 174.700 0.211 0.000 1.035 255 T CA 1.268 63.530 62.100 0.270 0.000 0.941 255 T CB 0.275 69.242 68.868 0.164 0.000 1.026 255 T HN 0.869 nan 8.240 nan 0.000 0.533 256 T N 2.760 117.344 114.554 0.051 0.000 2.767 256 T HA 0.705 5.055 4.350 0.000 0.000 0.288 256 T C -0.129 174.265 174.700 -0.510 0.000 0.963 256 T CA -0.654 61.341 62.100 -0.175 0.000 1.019 256 T CB 1.378 70.176 68.868 -0.117 0.000 0.923 256 T HN 0.429 nan 8.240 nan 0.000 0.468 257 A N 4.161 126.474 122.820 -0.846 0.000 2.260 257 A HA 0.730 5.051 4.320 0.000 0.000 0.314 257 A C -0.424 176.786 177.584 -0.623 0.000 1.257 257 A CA -0.736 50.557 52.037 -1.240 0.000 0.871 257 A CB 0.208 18.272 19.000 -1.561 0.000 1.166 257 A HN 0.858 nan 8.150 nan 0.000 0.522 258 L N 2.257 123.175 121.223 -0.507 0.000 2.322 258 L HA 0.365 4.705 4.340 0.000 0.000 0.281 258 L C 0.090 176.824 176.870 -0.227 0.000 1.014 258 L CA -0.938 53.729 54.840 -0.289 0.000 0.815 258 L CB 1.805 43.731 42.059 -0.222 0.000 1.247 258 L HN 0.796 nan 8.230 nan 0.000 0.421 259 N N 2.919 121.540 118.700 -0.130 0.000 2.442 259 N HA 0.168 4.908 4.740 0.000 0.000 0.265 259 N C 0.178 175.684 175.510 -0.006 0.000 1.138 259 N CA 0.062 53.087 53.050 -0.042 0.000 0.956 259 N CB 0.738 39.233 38.487 0.013 0.000 1.067 259 N HN 0.602 nan 8.380 nan 0.000 0.474 260 L N 3.389 124.606 121.223 -0.010 0.000 2.628 260 L HA 0.148 4.488 4.340 0.000 0.000 0.229 260 L C 1.222 178.174 176.870 0.137 0.000 1.137 260 L CA -0.214 54.596 54.840 -0.050 0.000 0.909 260 L CB -0.385 41.408 42.059 -0.444 0.000 1.137 260 L HN 0.542 nan 8.230 nan 0.000 0.470 261 F N 2.991 123.002 119.950 0.101 0.000 2.069 261 F HA -0.136 4.391 4.527 -0.000 0.000 0.298 261 F C -0.509 175.385 175.800 0.157 0.000 1.113 261 F CA 1.832 59.909 58.000 0.129 0.000 1.214 261 F CB -0.969 38.139 39.000 0.181 0.000 0.978 261 F HN 0.111 nan 8.300 nan 0.000 0.474 262 P HA -0.077 nan 4.420 nan 0.000 0.225 262 P C 1.877 179.233 177.300 0.093 0.000 1.156 262 P CA 0.990 64.226 63.100 0.227 0.000 0.787 262 P CB 0.015 31.851 31.700 0.226 0.000 0.802 263 V N -1.216 118.717 119.914 0.031 0.000 3.129 263 V HA -0.001 4.119 4.120 0.000 0.000 0.259 263 V C 1.425 177.474 176.094 -0.075 0.000 1.116 263 V CA 0.422 62.732 62.300 0.017 0.000 1.127 263 V CB -0.643 31.211 31.823 0.053 0.000 0.742 263 V HN 0.166 nan 8.190 nan 0.000 0.474 264 M N 0.623 120.078 119.600 -0.242 0.000 2.250 264 M HA 0.051 4.531 4.480 0.000 0.000 0.325 264 M C -0.027 175.771 176.300 -0.837 0.000 1.084 264 M CA 0.448 55.403 55.300 -0.575 0.000 1.161 264 M CB 0.334 32.457 32.600 -0.795 0.000 1.481 264 M HN 0.090 nan 8.290 nan 0.000 0.449 265 D N 3.546 123.567 120.400 -0.633 0.000 2.365 265 D HA 0.117 4.757 4.640 0.000 0.000 0.237 265 D C 0.166 176.228 176.300 -0.396 0.000 1.190 265 D CA -0.014 53.741 54.000 -0.407 0.000 0.867 265 D CB 0.246 40.904 40.800 -0.238 0.000 1.050 265 D HN 0.457 nan 8.370 nan 0.000 0.491 266 F N 1.716 121.582 119.950 -0.140 0.000 2.259 266 F HA -0.048 4.479 4.527 0.000 0.000 0.298 266 F C 2.300 178.062 175.800 -0.063 0.000 1.088 266 F CA 0.377 58.300 58.000 -0.129 0.000 1.358 266 F CB 0.109 39.014 39.000 -0.157 0.000 1.040 266 F HN 0.321 nan 8.300 nan 0.000 0.505 267 E N 0.415 120.680 120.200 0.109 0.000 2.112 267 E HA -0.066 4.284 4.350 0.000 0.000 0.190 267 E C 2.290 178.923 176.600 0.056 0.000 0.979 267 E CA 0.707 57.149 56.400 0.070 0.000 0.814 267 E CB -0.314 29.415 29.700 0.049 0.000 0.762 267 E HN 0.423 nan 8.360 nan 0.000 0.460 268 R N -0.125 120.391 120.500 0.026 0.000 2.092 268 R HA -0.090 4.250 4.340 0.000 0.000 0.231 268 R C 0.860 177.218 176.300 0.096 0.000 1.119 268 R CA 0.430 56.543 56.100 0.022 0.000 0.970 268 R CB -0.191 30.079 30.300 -0.050 0.000 0.864 268 R HN 0.074 nan 8.270 nan 0.000 0.440 269 Y N 2.239 122.501 120.300 -0.063 0.000 2.530 269 Y HA 0.066 4.616 4.550 -0.000 0.000 0.340 269 Y C 0.978 176.898 175.900 0.033 0.000 1.247 269 Y CA -0.728 57.355 58.100 -0.028 0.000 1.727 269 Y CB -0.282 38.109 38.460 -0.114 0.000 1.613 269 Y HN -0.162 nan 8.280 nan 0.000 0.464 270 R N 0.890 121.581 120.500 0.319 0.000 2.100 270 R HA 0.056 4.396 4.340 0.000 0.000 0.220 270 R C 0.320 176.737 176.300 0.195 0.000 1.091 270 R CA 1.100 57.317 56.100 0.196 0.000 0.986 270 R CB 0.301 30.704 30.300 0.171 0.000 0.888 270 R HN 0.518 nan 8.270 nan 0.000 0.444 271 T N -1.962 112.782 114.554 0.316 0.000 2.883 271 T HA 0.302 4.652 4.350 0.000 0.000 0.301 271 T C -0.206 174.732 174.700 0.397 0.000 1.158 271 T CA -0.789 61.469 62.100 0.264 0.000 1.007 271 T CB 1.794 70.760 68.868 0.164 0.000 1.186 271 T HN 0.112 nan 8.240 nan 0.000 0.499 272 R N 1.897 122.584 120.500 0.312 0.000 2.156 272 R HA 0.283 4.623 4.340 0.000 0.000 0.207 272 R C 0.592 177.015 176.300 0.204 0.000 1.040 272 R CA 0.287 56.577 56.100 0.316 0.000 1.013 272 R CB 0.154 30.598 30.300 0.240 0.000 0.931 272 R HN 0.488 nan 8.270 nan 0.000 0.465 273 I N 3.644 124.303 120.570 0.149 0.000 2.494 273 I HA 0.016 4.186 4.170 0.000 0.000 0.289 273 I C 0.033 176.169 176.117 0.032 0.000 1.106 273 I CA -0.065 61.295 61.300 0.099 0.000 1.369 273 I CB 0.320 38.361 38.000 0.068 0.000 1.410 273 I HN 0.115 nan 8.210 nan 0.000 0.523 274 I N 6.577 127.140 120.570 -0.013 0.000 2.342 274 I HA 0.251 4.421 4.170 0.000 0.000 0.291 274 I C 0.796 176.890 176.117 -0.037 0.000 1.010 274 I CA -0.454 60.784 61.300 -0.102 0.000 1.308 274 I CB 0.550 38.303 38.000 -0.412 0.000 1.400 274 I HN 0.442 nan 8.210 nan 0.000 0.488 275 E N 5.112 125.295 120.200 -0.029 0.000 2.254 275 E HA 0.337 4.687 4.350 0.000 0.000 0.261 275 E C -0.255 176.392 176.600 0.077 0.000 1.051 275 E CA -0.963 55.398 56.400 -0.066 0.000 0.902 275 E CB 1.079 30.594 29.700 -0.309 0.000 1.168 275 E HN 0.290 nan 8.360 nan 0.000 0.423 276 K N 0.656 121.084 120.400 0.047 0.000 2.453 276 K HA 0.321 4.641 4.320 0.000 0.000 0.280 276 K C 0.425 177.094 176.600 0.116 0.000 1.045 276 K CA 0.437 56.768 56.287 0.073 0.000 1.059 276 K CB 0.169 32.696 32.500 0.045 0.000 0.901 276 K HN 0.689 nan 8.250 nan 0.000 0.475 277 G N 2.010 110.885 108.800 0.124 0.000 2.564 277 G HA2 0.026 3.986 3.960 0.000 0.000 0.139 277 G HA3 0.026 3.986 3.960 0.000 0.000 0.139 277 G C -1.826 173.142 174.900 0.113 0.000 1.147 277 G CA -0.624 44.553 45.100 0.128 0.000 1.031 277 G HN 0.603 nan 8.290 nan 0.000 0.482 278 Q N -1.085 118.777 119.800 0.104 0.000 2.421 278 Q HA 0.780 5.120 4.340 0.000 0.000 0.280 278 Q C -0.797 175.217 176.000 0.024 0.000 1.085 278 Q CA -0.957 54.894 55.803 0.081 0.000 0.807 278 Q CB 2.487 31.264 28.738 0.064 0.000 1.405 278 Q HN 0.730 nan 8.270 nan 0.000 0.419 279 M N 1.601 121.180 119.600 -0.034 0.000 2.300 279 M HA 0.400 4.880 4.480 0.000 0.000 0.348 279 M C -1.258 174.853 176.300 -0.314 0.000 1.151 279 M CA -0.198 54.890 55.300 -0.353 0.000 1.046 279 M CB 1.589 33.830 32.600 -0.597 0.000 1.647 279 M HN 0.786 nan 8.290 nan 0.000 0.451 280 E N 4.734 124.683 120.200 -0.417 0.000 2.199 280 E HA 0.450 4.800 4.350 0.000 0.000 0.269 280 E C -1.493 174.901 176.600 -0.344 0.000 0.899 280 E CA -0.724 55.512 56.400 -0.273 0.000 0.772 280 E CB 2.190 31.778 29.700 -0.187 0.000 1.155 280 E HN 0.681 nan 8.360 nan 0.000 0.408 281 L N 4.192 125.276 121.223 -0.232 0.000 2.257 281 L HA 0.444 4.784 4.340 0.000 0.000 0.290 281 L C -0.258 176.542 176.870 -0.117 0.000 1.044 281 L CA -0.485 54.239 54.840 -0.194 0.000 0.810 281 L CB 0.248 42.236 42.059 -0.119 0.000 1.193 281 L HN 0.358 nan 8.230 nan 0.000 0.425 282 I N 3.629 124.130 120.570 -0.115 0.000 2.304 282 I HA 0.202 4.372 4.170 0.000 0.000 0.291 282 I C 0.505 176.600 176.117 -0.036 0.000 1.018 282 I CA -0.454 60.799 61.300 -0.078 0.000 1.260 282 I CB 0.845 38.789 38.000 -0.095 0.000 1.390 282 I HN 0.710 nan 8.210 nan 0.000 0.475 283 N N 5.658 124.347 118.700 -0.020 0.000 2.714 283 N HA -0.190 4.550 4.740 0.000 0.000 0.253 283 N C -1.720 173.805 175.510 0.025 0.000 1.024 283 N CA 0.801 53.854 53.050 0.004 0.000 0.726 283 N CB -0.779 37.711 38.487 0.006 0.000 0.908 283 N HN 0.581 nan 8.380 nan 0.000 0.542 284 L N 0.048 121.287 121.223 0.027 0.000 2.408 284 L HA 0.410 4.750 4.340 0.000 0.000 0.268 284 L C 1.436 178.345 176.870 0.065 0.000 0.986 284 L CA -0.276 54.601 54.840 0.060 0.000 0.820 284 L CB 1.830 43.923 42.059 0.058 0.000 1.303 284 L HN 0.246 nan 8.230 nan 0.000 0.411 285 S N 1.046 116.802 115.700 0.093 0.000 2.421 285 S HA 0.105 4.575 4.470 0.000 0.000 0.224 285 S C 0.453 175.095 174.600 0.070 0.000 1.035 285 S CA 0.279 58.517 58.200 0.064 0.000 0.953 285 S CB 0.328 63.561 63.200 0.055 0.000 0.810 285 S HN 0.631 nan 8.310 nan 0.000 0.497 286 K N -0.076 120.420 120.400 0.160 0.000 2.556 286 K HA 0.669 4.989 4.320 0.000 0.000 0.274 286 K C -2.236 174.610 176.600 0.409 0.000 0.966 286 K CA -0.541 55.874 56.287 0.213 0.000 0.865 286 K CB 2.058 34.586 32.500 0.046 0.000 1.444 286 K HN 0.263 nan 8.250 nan 0.000 0.433 287 A N 2.313 125.397 122.820 0.440 0.000 2.520 287 A HA 0.538 4.858 4.320 0.000 0.000 0.298 287 A C -1.738 176.151 177.584 0.509 0.000 1.051 287 A CA -0.659 51.618 52.037 0.401 0.000 0.690 287 A CB 1.615 20.768 19.000 0.254 0.000 1.281 287 A HN 0.702 nan 8.150 nan 0.000 0.402 288 E N 1.151 121.515 120.200 0.273 0.000 2.255 288 E HA 0.503 4.853 4.350 0.000 0.000 0.256 288 E C -1.848 174.772 176.600 0.034 0.000 0.887 288 E CA -0.015 56.542 56.400 0.261 0.000 0.782 288 E CB 1.746 31.554 29.700 0.181 0.000 1.214 288 E HN 0.512 nan 8.360 nan 0.000 0.417 289 F N 1.853 121.910 119.950 0.179 0.000 2.522 289 F HA 0.445 4.972 4.527 -0.000 0.000 0.324 289 F C 0.326 176.179 175.800 0.087 0.000 1.077 289 F CA -0.899 57.168 58.000 0.112 0.000 0.944 289 F CB 1.566 40.602 39.000 0.061 0.000 1.175 289 F HN -0.040 nan 8.300 nan 0.000 0.468 290 K N 4.552 125.059 120.400 0.178 0.000 2.559 290 K HA 0.452 4.772 4.320 0.000 0.000 0.249 290 K C -1.010 175.550 176.600 -0.068 0.000 0.958 290 K CA -0.237 56.016 56.287 -0.057 0.000 0.901 290 K CB 2.128 34.525 32.500 -0.172 0.000 1.124 290 K HN 0.609 nan 8.250 nan 0.000 0.437 291 I N 4.333 124.864 120.570 -0.066 0.000 2.336 291 I HA 0.163 4.333 4.170 0.000 0.000 0.292 291 I C 0.312 176.414 176.117 -0.026 0.000 0.991 291 I CA -0.497 60.815 61.300 0.021 0.000 1.227 291 I CB 0.922 38.975 38.000 0.088 0.000 1.366 291 I HN 0.295 nan 8.210 nan 0.000 0.466 292 K N 7.560 127.993 120.400 0.056 0.000 2.235 292 K HA 0.611 4.931 4.320 0.000 0.000 0.266 292 K C -0.836 176.019 176.600 0.426 0.000 0.980 292 K CA -0.852 55.578 56.287 0.239 0.000 0.849 292 K CB 2.340 34.947 32.500 0.177 0.000 1.098 292 K HN 0.534 nan 8.250 nan 0.000 0.445 293 R N 2.462 123.305 120.500 0.572 0.000 2.532 293 R HA 0.214 4.554 4.340 0.000 0.000 0.297 293 R C -1.015 175.522 176.300 0.395 0.000 0.984 293 R CA -0.654 55.740 56.100 0.491 0.000 0.884 293 R CB 1.872 32.345 30.300 0.289 0.000 1.182 293 R HN 0.676 nan 8.270 nan 0.000 0.442 294 K N 2.063 122.509 120.400 0.076 0.000 2.237 294 K HA 0.469 4.789 4.320 0.000 0.000 0.270 294 K C -1.243 175.387 176.600 0.051 0.000 1.015 294 K CA -0.085 56.158 56.287 -0.072 0.000 0.949 294 K CB 1.248 33.446 32.500 -0.503 0.000 0.976 294 K HN 0.653 nan 8.250 nan 0.000 0.472 295 A N 3.480 126.366 122.820 0.111 0.000 2.414 295 A HA 0.208 4.528 4.320 0.000 0.000 0.286 295 A C -0.049 177.634 177.584 0.164 0.000 1.073 295 A CA -0.740 51.372 52.037 0.124 0.000 0.727 295 A CB 0.897 19.971 19.000 0.123 0.000 1.215 295 A HN 0.897 nan 8.150 nan 0.000 0.430 296 D N 0.957 121.440 120.400 0.139 0.000 2.084 296 D HA -0.064 4.576 4.640 0.000 0.000 0.194 296 D C -0.191 176.292 176.300 0.306 0.000 0.990 296 D CA 2.072 56.170 54.000 0.165 0.000 0.826 296 D CB 0.191 41.064 40.800 0.122 0.000 0.971 296 D HN 0.479 nan 8.370 nan 0.000 0.453 297 F N 0.632 120.674 119.950 0.154 0.000 2.529 297 F HA 0.404 4.931 4.527 -0.000 0.000 0.320 297 F C -0.642 175.188 175.800 0.050 0.000 1.118 297 F CA -0.588 57.517 58.000 0.174 0.000 0.915 297 F CB 1.534 40.596 39.000 0.104 0.000 1.161 297 F HN -0.381 nan 8.300 nan 0.000 0.445 298 V N 0.000 119.504 119.914 -0.683 0.000 2.409 298 V HA 0.000 4.120 4.120 0.000 0.000 0.244 298 V CA 0.000 61.771 62.300 -0.882 0.000 1.235 298 V CB 0.000 31.221 31.823 -1.003 0.000 1.184 298 V HN 0.000 nan 8.190 nan 0.000 0.556