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 2x54_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 2.812 122.672 119.914 -0.090 0.000 3.133 2 V HA 0.603 4.723 4.120 -0.000 0.000 0.305 2 V C 0.737 176.751 176.094 -0.133 0.000 1.084 2 V CA -0.762 61.484 62.300 -0.090 0.000 1.089 2 V CB 1.130 32.920 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 0.158 4.498 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 4.060 123.730 119.800 -0.217 0.000 2.325 4 Q HA 0.269 4.609 4.340 -0.000 0.000 0.270 4 Q C -1.284 174.667 176.000 -0.081 0.000 1.020 4 Q CA -0.641 55.078 55.803 -0.140 0.000 0.785 4 Q CB 1.776 30.459 28.738 -0.091 0.000 1.259 4 Q HN 0.454 nan 8.270 nan 0.000 0.452 5 Y N 1.119 121.419 120.300 0.001 0.000 2.341 5 Y HA 0.443 4.993 4.550 -0.000 0.000 0.337 5 Y C 0.103 175.953 175.900 -0.084 0.000 1.014 5 Y CA -0.555 57.538 58.100 -0.012 0.000 1.111 5 Y CB 1.562 39.993 38.460 -0.049 0.000 1.194 5 Y HN 0.260 nan 8.280 nan 0.000 0.462 6 K N 3.800 124.277 120.400 0.128 0.000 2.468 6 K HA 0.553 4.873 4.320 -0.000 0.000 0.252 6 K C -1.526 175.042 176.600 -0.053 0.000 0.932 6 K CA -0.775 55.496 56.287 -0.026 0.000 0.794 6 K CB 2.372 34.853 32.500 -0.033 0.000 1.241 6 K HN 0.403 nan 8.250 nan 0.000 0.428 7 I N 3.532 124.017 120.570 -0.142 0.000 2.354 7 I HA 0.244 4.414 4.170 -0.000 0.000 0.292 7 I C -0.256 175.794 176.117 -0.112 0.000 0.989 7 I CA -0.441 60.829 61.300 -0.051 0.000 1.188 7 I CB 1.074 39.075 38.000 0.000 0.000 1.342 7 I HN 0.540 nan 8.210 nan 0.000 0.457 8 H N 4.668 123.794 119.070 0.093 0.000 2.505 8 H HA 0.211 4.767 4.556 -0.000 0.000 0.338 8 H C 0.953 176.287 175.328 0.011 0.000 1.057 8 H CA -0.246 55.841 56.048 0.064 0.000 1.202 8 H CB 1.927 31.704 29.762 0.025 0.000 1.466 8 H HN 0.615 nan 8.280 nan 0.000 0.499 9 T N 0.008 114.634 114.554 0.120 0.000 2.737 9 T HA -0.170 4.180 4.350 -0.000 0.000 0.265 9 T C 0.866 175.521 174.700 -0.074 0.000 1.038 9 T CA 0.936 63.050 62.100 0.025 0.000 1.144 9 T CB 0.060 68.963 68.868 0.058 0.000 0.866 9 T HN 0.411 nan 8.240 nan 0.000 0.434 10 N N 0.406 119.078 118.700 -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 0.331 38.758 38.487 -0.099 0.000 1.236 10 N HN 0.381 nan 8.380 nan 0.000 0.524 11 L N 2.136 123.266 121.223 -0.155 0.000 2.485 11 L HA 0.139 4.479 4.340 -0.000 0.000 0.275 11 L C 0.214 176.930 176.870 -0.256 0.000 1.207 11 L CA 1.018 55.685 54.840 -0.289 0.000 0.855 11 L CB 0.389 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 0.413 120.649 120.400 -0.273 0.000 3.070 12 D HA -0.121 4.519 4.640 -0.000 0.000 0.210 12 D C -0.285 175.988 176.300 -0.044 0.000 1.103 12 D CA 1.031 54.977 54.000 -0.090 0.000 0.980 12 D CB -1.634 39.186 40.800 0.033 0.000 1.100 12 D HN 0.761 nan 8.370 nan 0.000 0.423 13 G N -1.881 106.880 108.800 -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 1.039 175.917 174.900 -0.037 0.000 1.301 13 G CA 0.017 45.092 45.100 -0.042 0.000 0.965 13 G HN 0.433 nan 8.290 nan 0.000 0.480 14 T N -1.523 113.011 114.554 -0.034 0.000 2.788 14 T HA -0.163 4.187 4.350 -0.000 0.000 0.268 14 T C 1.102 175.791 174.700 -0.019 0.000 1.044 14 T CA 1.676 63.756 62.100 -0.033 0.000 1.139 14 T CB -0.396 68.444 68.868 -0.046 0.000 0.867 14 T HN 0.562 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 -0.642 175.659 176.300 0.002 0.000 1.195 15 D CA -0.549 53.450 54.000 -0.002 0.000 0.957 15 D CB -0.354 40.448 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 41.542 40.800 0.044 0.000 1.040 16 D HN 0.140 nan 8.370 nan 0.000 0.517 17 K N 3.125 123.552 120.400 0.045 0.000 2.227 17 K HA 0.416 4.736 4.320 -0.000 0.000 0.280 17 K C -1.045 175.565 176.600 0.016 0.000 1.041 17 K CA -0.695 55.596 56.287 0.006 0.000 0.905 17 K CB 0.905 33.432 32.500 0.044 0.000 1.068 17 K HN 0.171 nan 8.250 nan 0.000 0.470 18 V N 4.766 124.617 119.914 -0.105 0.000 2.435 18 V HA 0.340 4.460 4.120 -0.000 0.000 0.290 18 V C -0.976 174.991 176.094 -0.212 0.000 1.030 18 V CA -0.862 61.336 62.300 -0.169 0.000 0.881 18 V CB 0.859 32.554 31.823 -0.212 0.000 0.983 18 V HN 0.739 nan 8.190 nan 0.000 0.445 19 W N 2.183 123.372 121.300 -0.185 0.000 2.329 19 W HA 0.424 5.084 4.660 -0.000 0.000 0.312 19 W C 0.125 176.499 176.519 -0.243 0.000 1.054 19 W CA -0.501 56.749 57.345 -0.159 0.000 1.245 19 W CB 1.093 30.529 29.460 -0.040 0.000 1.255 19 W HN 0.465 nan 8.180 nan 0.000 0.436 20 D N 3.159 123.527 120.400 -0.054 0.000 2.422 20 D HA 0.046 4.686 4.640 -0.000 0.000 0.227 20 D C 1.069 177.281 176.300 -0.147 0.000 1.190 20 D CA 0.110 54.048 54.000 -0.103 0.000 0.905 20 D CB 1.180 41.916 40.800 -0.107 0.000 1.034 20 D HN 0.330 nan 8.370 nan 0.000 0.507 21 V N 1.486 121.264 119.914 -0.227 0.000 3.573 21 V HA 0.013 4.133 4.120 -0.000 0.000 0.270 21 V C 1.524 177.490 176.094 -0.215 0.000 1.221 21 V CA 0.668 62.749 62.300 -0.365 0.000 1.163 21 V CB -0.212 31.089 31.823 -0.871 0.000 0.847 21 V HN 0.312 nan 8.190 nan 0.000 0.468 22 T N 0.661 115.138 114.554 -0.128 0.000 3.021 22 T HA 0.113 4.463 4.350 -0.000 0.000 0.245 22 T C 1.683 176.301 174.700 -0.136 0.000 1.028 22 T CA 1.194 63.227 62.100 -0.112 0.000 1.139 22 T CB -0.124 68.703 68.868 -0.069 0.000 0.884 22 T HN 0.492 nan 8.240 nan 0.000 0.457 23 N N 0.514 119.137 118.700 -0.128 0.000 2.510 23 N HA 0.183 4.923 4.740 -0.000 0.000 0.186 23 N C 1.276 176.695 175.510 -0.150 0.000 1.051 23 N CA 0.220 53.190 53.050 -0.134 0.000 0.877 23 N CB -0.075 38.349 38.487 -0.104 0.000 1.183 23 N HN 0.340 nan 8.380 nan 0.000 0.443 24 G N 1.460 110.185 108.800 -0.125 0.000 2.647 24 G HA2 -0.009 3.950 3.960 -0.000 0.000 0.271 24 G HA3 -0.009 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 -0.024 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 0.128 nan 8.250 nan 0.000 0.442 26 V N 2.820 122.792 119.914 0.097 0.000 2.364 26 V HA 0.145 4.265 4.120 -0.000 0.000 0.272 26 V C -0.179 175.812 176.094 -0.171 0.000 1.036 26 V CA -0.403 61.840 62.300 -0.095 0.000 0.880 26 V CB 0.893 32.446 31.823 -0.450 0.000 0.991 26 V HN 0.166 nan 8.190 nan 0.000 0.460 27 R N 4.768 125.273 120.500 0.009 0.000 2.637 27 R HA 0.546 4.886 4.340 -0.000 0.000 0.291 27 R C -1.369 174.941 176.300 0.016 0.000 0.963 27 R CA -0.694 55.360 56.100 -0.077 0.000 0.901 27 R CB 2.051 32.335 30.300 -0.026 0.000 1.160 27 R HN 0.429 nan 8.270 nan 0.000 0.457 28 F N 2.382 122.141 119.950 -0.319 0.000 2.408 28 F HA 0.425 4.952 4.527 -0.000 0.000 0.344 28 F C -0.218 175.488 175.800 -0.157 0.000 1.112 28 F CA -0.980 56.895 58.000 -0.208 0.000 1.096 28 F CB 0.732 39.403 39.000 -0.549 0.000 1.129 28 F HN 0.360 nan 8.300 nan 0.000 0.486 29 Y N -0.344 120.231 120.300 0.458 0.000 2.581 29 Y HA 0.298 4.848 4.550 -0.000 0.000 0.345 29 Y C -0.224 175.876 175.900 0.334 0.000 1.036 29 Y CA -1.506 56.819 58.100 0.376 0.000 1.042 29 Y CB 1.368 39.987 38.460 0.265 0.000 1.289 29 Y HN 0.512 nan 8.280 nan 0.000 0.471 30 Q N 1.456 121.518 119.800 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 -0.948 27.883 28.738 0.155 0.000 1.236 30 Q HN 0.218 nan 8.270 nan 0.000 0.329 31 P HA -0.076 nan 4.420 nan 0.000 0.268 31 P C 0.720 177.877 177.300 -0.238 0.000 1.204 31 P CA 0.519 63.357 63.100 -0.438 0.000 0.768 31 P CB 1.358 32.859 31.700 -0.331 0.000 0.842 32 S N 2.814 118.337 115.700 -0.295 0.000 2.354 32 S HA -0.149 4.321 4.470 -0.000 0.000 0.219 32 S C 0.788 175.343 174.600 -0.075 0.000 1.035 32 S CA 1.025 59.139 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 -0.544 118.109 118.700 -0.079 0.000 2.425 33 N HA 0.456 5.196 4.740 -0.000 0.000 0.289 33 N C -0.615 174.917 175.510 0.037 0.000 1.074 33 N CA -0.438 52.617 53.050 0.007 0.000 0.905 33 N CB 1.654 40.156 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 54.843 54.840 0.249 0.000 0.914 34 L CB 0.220 42.443 42.059 0.273 0.000 1.193 34 L HN 0.557 nan 8.230 nan 0.000 0.502 35 G N 0.862 109.861 108.800 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 -0.049 45.348 45.100 0.495 0.000 1.068 35 G HN 0.036 nan 8.290 nan 0.000 0.564 36 L N -3.835 117.540 121.223 0.253 0.000 2.540 36 L HA 0.687 5.027 4.340 -0.000 0.000 0.256 36 L C -0.971 175.945 176.870 0.077 0.000 1.001 36 L CA -1.092 53.836 54.840 0.148 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 0.076 119.905 119.800 0.048 0.000 2.377 37 Q HA 0.851 5.190 4.340 -0.000 0.000 0.271 37 Q C -1.026 174.987 176.000 0.021 0.000 1.077 37 Q CA -0.780 55.039 55.803 0.027 0.000 0.820 37 Q CB 2.395 31.145 28.738 0.020 0.000 1.347 37 Q HN 0.745 nan 8.270 nan 0.000 0.444 38 S N 0.480 116.188 115.700 0.014 0.000 2.547 38 S HA 0.522 4.992 4.470 -0.000 0.000 0.281 38 S C -1.395 173.212 174.600 0.011 0.000 1.118 38 S CA -0.535 57.672 58.200 0.012 0.000 0.947 38 S CB 1.782 64.988 63.200 0.010 0.000 1.053 38 S HN 0.532 nan 8.310 nan 0.000 0.482 39 T N 3.518 118.079 114.554 0.012 0.000 2.874 39 T HA 0.381 4.731 4.350 -0.000 0.000 0.321 39 T C 0.563 175.273 174.700 0.018 0.000 1.075 39 T CA -0.648 61.460 62.100 0.014 0.000 0.966 39 T CB -0.221 68.655 68.868 0.013 0.000 1.001 39 T HN 0.674 nan 8.240 nan 0.000 0.476 40 N N 4.193 122.905 118.700 0.020 0.000 2.467 40 N HA -0.036 4.704 4.740 -0.000 0.000 0.184 40 N C -0.028 175.504 175.510 0.038 0.000 1.106 40 N CA 0.010 53.074 53.050 0.024 0.000 0.892 40 N CB -0.003 38.495 38.487 0.018 0.000 0.969 40 N HN 0.684 nan 8.380 nan 0.000 0.454 41 N N 0.932 119.659 118.700 0.044 0.000 2.725 41 N HA -0.183 4.557 4.740 -0.000 0.000 0.251 41 N C -0.716 174.858 175.510 0.106 0.000 1.031 41 N CA 0.565 53.655 53.050 0.067 0.000 0.720 41 N CB -1.810 36.711 38.487 0.057 0.000 0.930 41 N HN 0.407 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 0.131 4.301 4.170 -0.000 0.000 0.292 42 I C 0.926 177.128 176.117 0.141 0.000 1.075 42 I CA -0.434 60.919 61.300 0.088 0.000 1.333 42 I CB 0.281 38.297 38.000 0.027 0.000 1.415 42 I HN 0.180 nan 8.210 nan 0.000 0.502 43 W N 7.858 129.157 121.300 -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 -0.858 56.485 57.345 -0.002 0.000 1.215 43 W CB 0.976 30.435 29.460 -0.002 0.000 1.340 43 W HN 0.490 nan 8.180 nan 0.000 0.516 44 Q N 3.214 122.724 119.800 -0.484 0.000 2.333 44 Q HA 0.307 4.647 4.340 -0.000 0.000 0.267 44 Q C -0.821 174.655 176.000 -0.874 0.000 1.012 44 Q CA -0.572 54.829 55.803 -0.671 0.000 0.824 44 Q CB 2.517 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 -0.923 0.000 2.456 45 S HA 0.226 4.695 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 0.189 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 3.551 122.163 118.700 -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 1.720 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 -1.628 107.105 108.800 -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 0.282 175.111 174.900 -0.118 0.000 1.014 47 G CA 0.403 45.445 45.100 -0.098 0.000 0.619 47 G HN 0.543 nan 8.290 nan 0.000 0.525 48 I N 2.027 122.508 120.570 -0.148 0.000 2.474 48 I HA 0.551 4.720 4.170 -0.000 0.000 0.287 48 I C 1.092 177.073 176.117 -0.227 0.000 1.048 48 I CA 0.179 61.387 61.300 -0.154 0.000 1.383 48 I CB 1.449 39.370 38.000 -0.133 0.000 1.412 48 I HN 0.193 nan 8.210 nan 0.000 0.531 49 G N 5.407 114.099 108.800 -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 -0.840 173.956 174.900 -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 0.477 4.596 4.120 -0.000 0.000 0.291 50 V C 0.166 176.263 176.094 0.006 0.000 1.024 50 V CA -0.701 61.541 62.300 -0.097 0.000 0.861 50 V CB 1.634 33.414 31.823 -0.071 0.000 0.985 50 V HN 0.824 nan 8.190 nan 0.000 0.436 51 M N 3.875 123.497 119.600 0.036 0.000 2.205 51 M HA 0.594 5.074 4.480 -0.000 0.000 0.344 51 M C 0.792 177.138 176.300 0.076 0.000 1.085 51 M CA -0.206 55.126 55.300 0.053 0.000 1.001 51 M CB 1.477 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 2.271 111.124 108.800 0.088 0.000 2.935 52 G HA2 0.281 4.241 3.960 -0.000 0.000 0.157 52 G HA3 0.281 4.241 3.960 -0.000 0.000 0.157 52 G C -0.481 174.445 174.900 0.044 0.000 1.712 52 G CA 0.116 45.260 45.100 0.072 0.000 1.071 52 G HN 0.702 nan 8.290 nan 0.000 0.539 53 T N -1.231 113.343 114.554 0.034 0.000 2.807 53 T HA 0.557 4.907 4.350 -0.000 0.000 0.279 53 T C -0.107 174.605 174.700 0.020 0.000 0.993 53 T CA -0.827 61.286 62.100 0.023 0.000 0.970 53 T CB 1.733 70.611 68.868 0.017 0.000 0.950 53 T HN 0.675 nan 8.240 nan 0.000 0.441 54 R N 1.860 122.370 120.500 0.016 0.000 2.242 54 R HA 0.362 4.702 4.340 -0.000 0.000 0.334 54 R C -0.943 175.363 176.300 0.011 0.000 1.071 54 R CA -0.514 55.595 56.100 0.014 0.000 0.922 54 R CB -0.061 30.246 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 0.266 174.871 174.600 0.008 0.000 1.080 55 S CA -0.849 57.355 58.200 0.007 0.000 1.081 55 S CB 0.184 63.387 63.200 0.006 0.000 1.009 55 S HN 0.513 nan 8.310 nan 0.000 0.502 56 I N 3.560 124.135 120.570 0.008 0.000 2.421 56 I HA 0.102 4.272 4.170 -0.000 0.000 0.291 56 I C 0.618 176.739 176.117 0.007 0.000 1.089 56 I CA 0.512 61.819 61.300 0.013 0.000 1.354 56 I CB 0.047 38.060 38.000 0.021 0.000 1.413 56 I HN 0.472 nan 8.210 nan 0.000 0.513 57 T N 6.243 120.802 114.554 0.009 0.000 2.799 57 T HA 0.345 4.695 4.350 -0.000 0.000 0.286 57 T C -0.083 174.619 174.700 0.003 0.000 0.973 57 T CA -0.766 61.336 62.100 0.003 0.000 1.035 57 T CB 0.883 69.754 68.868 0.004 0.000 0.932 57 T HN 0.334 nan 8.240 nan 0.000 0.469 58 Q N 3.506 123.299 119.800 -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 -2.065 53.723 55.803 -0.025 0.000 0.909 58 Q CB 1.710 30.409 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 1.076 32.775 31.700 -0.002 0.000 1.068 60 Q N 0.782 120.572 119.800 -0.017 0.000 2.315 60 Q HA 0.150 4.490 4.340 -0.000 0.000 0.289 60 Q C -0.100 175.878 176.000 -0.038 0.000 1.044 60 Q CA 0.491 56.289 55.803 -0.009 0.000 0.920 60 Q CB 0.072 28.805 28.738 -0.009 0.000 1.214 60 Q HN 0.404 nan 8.270 nan 0.000 0.392 61 I N 1.969 122.524 120.570 -0.025 0.000 2.339 61 I HA 0.223 4.393 4.170 -0.000 0.000 0.290 61 I C 0.071 176.099 176.117 -0.148 0.000 0.994 61 I CA -0.323 60.887 61.300 -0.150 0.000 1.191 61 I CB 1.228 39.102 38.000 -0.210 0.000 1.343 61 I HN 0.547 nan 8.210 nan 0.000 0.458 62 E N 6.743 126.775 120.200 -0.279 0.000 2.129 62 E HA 0.444 4.794 4.350 -0.000 0.000 0.268 62 E C -1.612 174.776 176.600 -0.353 0.000 0.900 62 E CA -0.583 55.691 56.400 -0.210 0.000 0.755 62 E CB 1.110 30.735 29.700 -0.126 0.000 1.117 62 E HN 0.354 nan 8.360 nan 0.000 0.410 63 F N 2.596 122.437 119.950 -0.182 0.000 2.458 63 F HA 0.350 4.877 4.527 -0.000 0.000 0.330 63 F C 0.716 176.441 175.800 -0.125 0.000 1.082 63 F CA -0.850 57.010 58.000 -0.233 0.000 0.995 63 F CB 1.457 40.050 39.000 -0.678 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 -0.954 175.819 176.600 0.289 0.000 1.113 64 K CA -0.593 55.820 56.287 0.211 0.000 0.949 64 K CB 0.184 32.820 32.500 0.227 0.000 1.365 64 K HN 0.477 nan 8.250 nan 0.000 0.420 65 L N 3.580 124.933 121.223 0.217 0.000 2.315 65 L HA 0.209 4.549 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 0.383 55.385 54.840 0.269 0.000 0.833 65 L CB 0.672 42.887 42.059 0.259 0.000 1.170 65 L HN 0.408 nan 8.230 nan 0.000 0.442 66 E N 2.160 122.504 120.200 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 -0.003 0.000 0.902 66 E CA -0.434 56.032 56.400 0.111 0.000 0.779 66 E CB 1.715 31.514 29.700 0.165 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 -0.299 174.222 174.700 -0.298 0.000 1.017 67 T CA -0.620 61.431 62.100 -0.083 0.000 1.022 67 T CB 0.467 69.342 68.868 0.013 0.000 1.013 67 T HN 0.324 nan 8.240 nan 0.000 0.465 68 F N 1.129 121.128 119.950 0.083 0.000 2.879 68 F HA 0.462 4.989 4.527 -0.000 0.000 0.354 68 F C 1.481 177.318 175.800 0.060 0.000 1.291 68 F CA -0.999 57.047 58.000 0.076 0.000 1.238 68 F CB 0.290 39.330 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 2.667 69 G HA2 0.121 4.081 3.960 -0.000 0.000 0.250 69 G HA3 0.121 4.081 3.960 -0.000 0.000 0.250 69 G C 0.640 175.598 174.900 0.097 0.000 1.212 69 G CA -0.204 44.965 45.100 0.114 0.000 0.874 69 G HN 0.494 nan 8.290 nan 0.000 0.561 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 0.885 177.512 176.600 0.046 0.000 0.995 70 E CA 0.514 56.951 56.400 0.061 0.000 0.915 70 E CB 0.538 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 0.546 175.166 174.600 0.034 0.000 1.159 71 S CA -0.829 57.393 58.200 0.036 0.000 0.833 71 S CB 1.047 64.272 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 2.817 179.789 176.870 0.171 0.000 1.083 72 L CA 1.854 56.710 54.840 0.027 0.000 0.752 72 L CB -0.379 41.702 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 1.663 58.149 56.400 0.143 0.000 0.799 73 E CB 0.006 29.753 29.700 0.077 0.000 0.748 73 E HN 0.445 nan 8.360 nan 0.000 0.449 74 E N -0.117 120.146 120.200 0.107 0.000 2.106 74 E HA -0.178 4.172 4.350 -0.000 0.000 0.192 74 E C 1.897 178.562 176.600 0.108 0.000 0.984 74 E CA 0.984 57.443 56.400 0.098 0.000 0.806 74 E CB 0.052 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 -0.382 118.380 118.700 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 0.923 54.032 53.050 0.099 0.000 0.858 75 N CB -0.180 38.396 38.487 0.148 0.000 0.989 75 N HN 0.268 nan 8.380 nan 0.000 0.426 76 Y N 1.355 121.722 120.300 0.112 0.000 2.263 76 Y HA -0.096 4.454 4.550 -0.000 0.000 0.292 76 Y C 2.618 178.520 175.900 0.005 0.000 1.130 76 Y CA 0.980 59.119 58.100 0.066 0.000 1.179 76 Y CB -0.205 38.303 38.460 0.079 0.000 0.998 76 Y HN 0.019 nan 8.280 nan 0.000 0.532 77 Q N 0.199 120.113 119.800 0.189 0.000 2.224 77 Q HA -0.086 4.254 4.340 -0.000 0.000 0.203 77 Q C 1.809 177.884 176.000 0.124 0.000 0.970 77 Q CA 1.343 57.225 55.803 0.133 0.000 0.865 77 Q CB -0.327 28.480 28.738 0.115 0.000 0.922 77 Q HN 0.525 nan 8.270 nan 0.000 0.445 78 L N -1.179 120.102 121.223 0.097 0.000 2.068 78 L HA -0.078 4.262 4.340 -0.000 0.000 0.204 78 L C 2.249 179.143 176.870 0.040 0.000 1.076 78 L CA 0.667 55.580 54.840 0.122 0.000 0.753 78 L CB -0.414 41.703 42.059 0.096 0.000 0.910 78 L HN 0.262 nan 8.230 nan 0.000 0.439 79 M N -0.012 119.512 119.600 -0.126 0.000 2.108 79 M HA -0.259 4.221 4.480 -0.000 0.000 0.261 79 M C 2.307 178.567 176.300 -0.066 0.000 1.066 79 M CA 1.736 56.913 55.300 -0.205 0.000 1.107 79 M CB -0.883 31.370 32.600 -0.579 0.000 1.356 79 M HN 0.207 nan 8.290 nan 0.000 0.406 80 K N 0.081 120.482 120.400 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 1.643 57.950 56.287 0.034 0.000 0.935 80 K CB 0.103 32.643 32.500 0.066 0.000 0.715 80 K HN 0.154 nan 8.250 nan 0.000 0.439 81 D N 0.116 120.581 120.400 0.107 0.000 2.077 81 D HA -0.147 4.493 4.640 -0.000 0.000 0.196 81 D C 1.584 177.947 176.300 0.105 0.000 0.986 81 D CA 0.947 55.064 54.000 0.195 0.000 0.829 81 D CB -0.394 40.631 40.800 0.374 0.000 0.983 81 D HN 0.128 nan 8.370 nan 0.000 0.453 82 F N 1.333 121.099 119.950 -0.308 0.000 2.091 82 F HA -0.227 4.300 4.527 -0.000 0.000 0.299 82 F C 2.124 177.639 175.800 -0.476 0.000 1.103 82 F CA 1.129 58.601 58.000 -0.880 0.000 1.228 82 F CB -0.425 37.955 39.000 -1.034 0.000 0.984 82 F HN -0.173 nan 8.300 nan 0.000 0.477 83 V N 0.608 120.314 119.914 -0.348 0.000 2.358 83 V HA -0.281 3.839 4.120 -0.000 0.000 0.246 83 V C 2.148 178.096 176.094 -0.243 0.000 1.047 83 V CA 2.005 64.104 62.300 -0.334 0.000 1.035 83 V CB -0.859 30.860 31.823 -0.173 0.000 0.658 83 V HN 0.345 nan 8.190 nan 0.000 0.452 84 N N 0.338 118.954 118.700 -0.140 0.000 2.244 84 N HA -0.134 4.606 4.740 -0.000 0.000 0.183 84 N C 1.492 176.956 175.510 -0.077 0.000 1.016 84 N CA 1.330 54.333 53.050 -0.078 0.000 0.866 84 N CB -0.362 38.112 38.487 -0.021 0.000 0.980 84 N HN 0.458 nan 8.380 nan 0.000 0.430 85 D N 0.802 121.145 120.400 -0.095 0.000 2.144 85 D HA -0.018 4.622 4.640 -0.000 0.000 0.200 85 D C 2.013 178.240 176.300 -0.120 0.000 0.978 85 D CA 0.459 54.433 54.000 -0.044 0.000 0.833 85 D CB -0.123 40.725 40.800 0.080 0.000 0.961 85 D HN 0.303 nan 8.370 nan 0.000 0.470 86 I N 0.176 120.591 120.570 -0.258 0.000 2.353 86 I HA -0.183 3.987 4.170 -0.000 0.000 0.248 86 I C 2.143 178.201 176.117 -0.100 0.000 1.119 86 I CA 0.597 61.773 61.300 -0.207 0.000 1.417 86 I CB -0.026 37.786 38.000 -0.314 0.000 1.078 86 I HN -0.032 nan 8.210 nan 0.000 0.421 87 L N 0.133 121.296 121.223 -0.100 0.000 2.179 87 L HA -0.118 4.222 4.340 -0.000 0.000 0.208 87 L C 2.795 179.648 176.870 -0.028 0.000 1.096 87 L CA 1.209 56.017 54.840 -0.053 0.000 0.779 87 L CB -0.646 41.380 42.059 -0.055 0.000 0.922 87 L HN 0.313 nan 8.230 nan 0.000 0.443 88 S N -0.750 114.933 115.700 -0.028 0.000 2.383 88 S HA -0.101 4.369 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 0.834 59.027 58.200 -0.012 0.000 1.002 88 S CB -0.273 62.925 63.200 -0.003 0.000 0.829 88 S HN 0.170 nan 8.310 nan 0.000 0.467 89 K N 2.042 122.426 120.400 -0.026 0.000 2.159 89 K HA 0.256 4.576 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 -0.370 55.890 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 1.515 121.944 120.400 0.049 0.000 2.211 90 K HA -0.113 4.207 4.320 -0.000 0.000 0.204 90 K C 0.308 177.062 176.600 0.257 0.000 1.047 90 K CA 1.184 57.558 56.287 0.144 0.000 0.935 90 K CB -0.360 32.249 32.500 0.182 0.000 0.728 90 K HN 0.493 nan 8.250 nan 0.000 0.452 91 F N -1.657 118.317 119.950 0.041 0.000 2.628 91 F HA 0.582 5.109 4.527 -0.000 0.000 0.309 91 F C -1.390 174.450 175.800 0.066 0.000 1.108 91 F CA -1.541 56.495 58.000 0.061 0.000 0.971 91 F CB 1.444 40.480 39.000 0.060 0.000 1.279 91 F HN -0.338 nan 8.300 nan 0.000 0.441 92 V N 1.773 121.745 119.914 0.097 0.000 2.547 92 V HA 0.567 4.687 4.120 -0.000 0.000 0.299 92 V C -0.337 175.815 176.094 0.098 0.000 1.040 92 V CA -0.552 61.751 62.300 0.006 0.000 0.913 92 V CB 2.133 33.975 31.823 0.032 0.000 0.992 92 V HN 0.940 nan 8.190 nan 0.000 0.449 93 T N 5.590 120.205 114.554 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 1.038 70.023 68.868 0.195 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 -0.106 54.874 54.840 0.234 0.000 0.809 94 L CB 0.828 42.969 42.059 0.137 0.000 1.124 94 L HN 0.667 nan 8.230 nan 0.000 0.456 95 E N 2.971 123.381 120.200 0.350 0.000 2.267 95 E HA 0.100 4.450 4.350 -0.000 0.000 0.248 95 E C -1.903 174.844 176.600 0.245 0.000 0.899 95 E CA -0.690 55.815 56.400 0.174 0.000 0.764 95 E CB 0.652 30.524 29.700 0.287 0.000 1.227 95 E HN 0.566 nan 8.360 nan 0.000 0.421 96 Y N 4.022 124.342 120.300 0.032 0.000 2.504 96 Y HA 0.239 4.789 4.550 -0.000 0.000 0.351 96 Y C -0.707 175.133 175.900 -0.100 0.000 0.988 96 Y CA -0.587 57.536 58.100 0.038 0.000 1.239 96 Y CB 0.740 39.079 38.460 -0.202 0.000 1.128 96 Y HN 0.545 nan 8.280 nan 0.000 0.525 97 Q N 4.247 124.028 119.800 -0.032 0.000 2.337 97 Q HA 0.657 4.996 4.340 -0.000 0.000 0.266 97 Q C -0.941 174.769 176.000 -0.483 0.000 1.023 97 Q CA -0.555 55.084 55.803 -0.273 0.000 0.829 97 Q CB 1.635 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 -1.151 112.964 114.554 -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 0.065 120.026 120.200 -0.398 0.000 2.118 99 E HA -0.105 4.244 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 -0.254 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 -2.050 118.334 120.570 -0.310 0.000 2.867 100 I HA 0.139 4.309 4.170 -0.000 0.000 0.265 100 I C 0.543 176.597 176.117 -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 0.291 120.118 119.950 -0.205 0.000 2.629 101 F HA 0.667 5.194 4.527 -0.000 0.000 0.316 101 F C -0.623 175.017 175.800 -0.267 0.000 1.081 101 F CA -1.295 56.570 58.000 -0.224 0.000 0.954 101 F CB 1.247 40.078 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 -1.587 174.334 176.000 -0.133 0.000 0.958 102 Q CA -0.615 55.156 55.803 -0.054 0.000 0.715 102 Q CB 1.719 30.420 28.738 -0.062 0.000 1.298 102 Q HN 0.829 nan 8.270 nan 0.000 0.468 103 V N -0.222 119.596 119.914 -0.159 0.000 2.837 103 V HA 0.676 4.796 4.120 -0.000 0.000 0.310 103 V C -0.910 175.038 176.094 -0.244 0.000 1.059 103 V CA -0.524 61.683 62.300 -0.155 0.000 1.004 103 V CB 0.975 32.684 31.823 -0.191 0.000 1.045 103 V HN 0.453 nan 8.190 nan 0.000 0.465 104 Y N 0.496 120.845 120.300 0.082 0.000 2.512 104 Y HA 0.842 5.392 4.550 -0.000 0.000 0.348 104 Y C 0.276 176.166 175.900 -0.017 0.000 0.990 104 Y CA -0.390 57.669 58.100 -0.067 0.000 1.033 104 Y CB 2.314 40.403 38.460 -0.619 0.000 1.259 104 Y HN 1.049 nan 8.280 nan 0.000 0.461 105 A N 1.115 124.101 122.820 0.277 0.000 2.374 105 A HA 0.668 4.988 4.320 -0.000 0.000 0.317 105 A C -1.508 176.236 177.584 0.265 0.000 1.094 105 A CA -0.819 51.295 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 2.337 122.921 120.400 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 0.354 54.576 54.000 0.369 0.000 0.883 106 D CB 0.876 41.897 40.800 0.368 0.000 1.029 106 D HN 0.412 nan 8.370 nan 0.000 0.517 107 L N 0.945 122.280 121.223 0.186 0.000 2.360 107 L HA 0.751 5.091 4.340 -0.000 0.000 0.271 107 L C 0.406 177.443 176.870 0.277 0.000 1.057 107 L CA -0.948 53.976 54.840 0.140 0.000 0.803 107 L CB 1.467 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 2.568 125.579 122.820 0.318 0.000 2.356 108 A HA 0.479 4.799 4.320 -0.000 0.000 0.310 108 A C -0.778 176.983 177.584 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 3.017 124.344 121.223 0.173 0.000 2.597 109 L HA 0.218 4.558 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 0.900 55.691 54.840 -0.081 0.000 0.928 109 L CB 0.640 42.620 42.059 -0.131 0.000 1.216 109 L HN 0.933 nan 8.230 nan 0.000 0.481 110 A N 4.683 127.409 122.820 -0.157 0.000 1.901 110 A HA 0.062 4.382 4.320 -0.000 0.000 0.210 110 A C 0.345 177.856 177.584 -0.121 0.000 1.208 110 A CA 0.612 52.591 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 -2.407 117.883 120.400 -0.183 0.000 2.878 111 D HA 0.427 5.067 4.640 -0.000 0.000 0.211 111 D C -1.695 174.497 176.300 -0.180 0.000 1.271 111 D CA -0.164 53.750 54.000 -0.143 0.000 0.845 111 D CB 1.894 42.636 40.800 -0.096 0.000 1.679 111 D HN 0.196 nan 8.370 nan 0.000 0.536 112 V N 2.787 122.621 119.914 -0.132 0.000 2.735 112 V HA 0.820 4.940 4.120 -0.000 0.000 0.310 112 V C -0.669 175.399 176.094 -0.043 0.000 1.061 112 V CA -0.112 62.126 62.300 -0.104 0.000 0.913 112 V CB 2.029 33.779 31.823 -0.122 0.000 1.005 112 V HN 0.811 nan 8.190 nan 0.000 0.428 113 T N 3.045 117.594 114.554 -0.009 0.000 2.855 113 T HA 0.650 5.000 4.350 -0.000 0.000 0.281 113 T C -0.751 173.996 174.700 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 2.122 122.585 120.400 0.104 0.000 2.545 114 K HA 0.540 4.860 4.320 -0.000 0.000 0.252 114 K C -0.747 175.945 176.600 0.153 0.000 0.948 114 K CA -0.504 55.907 56.287 0.207 0.000 0.827 114 K CB 1.437 34.069 32.500 0.220 0.000 1.128 114 K HN 1.005 nan 8.250 nan 0.000 0.429 115 T N -0.415 114.204 114.554 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 1.577 70.380 68.868 -0.107 0.000 1.184 115 T HN 0.534 nan 8.240 nan 0.000 0.522 116 E N 0.017 119.948 120.200 -0.448 0.000 2.394 116 E HA 0.224 4.574 4.350 -0.000 0.000 0.191 116 E C 0.612 176.623 176.600 -0.981 0.000 1.044 116 E CA -0.476 55.420 56.400 -0.841 0.000 0.939 116 E CB -0.018 29.515 29.700 -0.279 0.000 1.089 116 E HN 0.804 nan 8.360 nan 0.000 0.456 117 G N 1.193 109.508 108.800 -0.809 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 -0.681 173.887 174.900 -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 1.115 121.275 120.300 -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 -0.445 57.490 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 0.383 nan 8.280 nan 0.000 0.487 119 G N 2.852 111.655 108.800 0.005 0.000 2.496 119 G HA2 0.023 3.983 3.960 -0.000 0.000 0.214 119 G HA3 0.023 3.983 3.960 -0.000 0.000 0.214 119 G C -0.150 174.750 174.900 -0.000 0.000 1.234 119 G CA 0.287 45.379 45.100 -0.013 0.000 0.807 119 G HN 0.489 nan 8.290 nan 0.000 0.543 120 K N -0.137 120.264 120.400 0.001 0.000 2.565 120 K HA 0.218 4.537 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 1.032 119.733 118.700 0.001 0.000 2.725 121 N HA -0.192 4.547 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 1.418 54.465 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 -0.908 107.840 108.800 -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 0.679 45.621 45.100 -0.262 0.000 0.833 122 G HN 0.531 nan 8.290 nan 0.000 0.498 123 T N -0.443 114.069 114.554 -0.069 0.000 2.906 123 T HA 0.404 4.753 4.350 -0.000 0.000 0.320 123 T C 0.078 174.785 174.700 0.011 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 1.318 121.241 119.950 -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 -0.658 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 0.386 nan 8.300 nan 0.000 0.447 125 S N 3.832 119.625 115.700 0.154 0.000 2.745 125 S HA 0.518 4.988 4.470 -0.000 0.000 0.283 125 S C -1.189 173.480 174.600 0.114 0.000 1.170 125 S CA -0.513 57.745 58.200 0.097 0.000 1.119 125 S CB 0.117 63.333 63.200 0.026 0.000 1.035 125 S HN 0.565 nan 8.310 nan 0.000 0.483 126 E N 2.731 123.016 120.200 0.142 0.000 2.367 126 E HA 0.402 4.752 4.350 -0.000 0.000 0.273 126 E C -1.127 175.526 176.600 0.088 0.000 0.903 126 E CA -0.861 55.610 56.400 0.118 0.000 0.764 126 E CB 1.672 31.465 29.700 0.155 0.000 1.252 126 E HN 0.492 nan 8.360 nan 0.000 0.446 127 K N 1.230 121.659 120.400 0.047 0.000 2.211 127 K HA 0.520 4.839 4.320 -0.000 0.000 0.275 127 K C -0.278 176.308 176.600 -0.022 0.000 1.024 127 K CA -0.427 55.870 56.287 0.018 0.000 0.887 127 K CB 1.405 33.905 32.500 -0.000 0.000 1.084 127 K HN 0.394 nan 8.250 nan 0.000 0.463 128 I N 2.553 123.091 120.570 -0.052 0.000 2.389 128 I HA 0.227 4.397 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 1.425 39.342 38.000 -0.138 0.000 1.288 128 I HN 0.526 nan 8.210 nan 0.000 0.444 129 T N 7.109 121.494 114.554 -0.281 0.000 2.859 129 T HA 0.550 4.899 4.350 -0.000 0.000 0.281 129 T C -0.789 173.711 174.700 -0.333 0.000 1.005 129 T CA -0.190 61.793 62.100 -0.195 0.000 1.025 129 T CB 0.958 69.754 68.868 -0.119 0.000 0.977 129 T HN 0.259 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 0.284 176.081 175.800 -0.005 0.000 1.076 130 F CA -1.071 56.937 58.000 0.013 0.000 0.921 130 F CB 1.809 40.847 39.000 0.064 0.000 1.209 130 F HN 0.395 nan 8.300 nan 0.000 0.462 131 D N 2.906 123.432 120.400 0.209 0.000 2.177 131 D HA 0.330 4.970 4.640 -0.000 0.000 0.247 131 D C -0.238 176.122 176.300 0.101 0.000 1.063 131 D CA -0.126 53.939 54.000 0.107 0.000 0.867 131 D CB 1.872 42.714 40.800 0.070 0.000 1.168 131 D HN 0.144 nan 8.370 nan 0.000 0.445 132 I N 3.580 124.172 120.570 0.037 0.000 2.352 132 I HA 0.124 4.294 4.170 -0.000 0.000 0.290 132 I C 1.455 177.572 176.117 -0.001 0.000 1.036 132 I CA -0.048 61.250 61.300 -0.003 0.000 1.336 132 I CB 0.956 38.918 38.000 -0.063 0.000 1.407 132 I HN 0.339 nan 8.210 nan 0.000 0.497 133 I N 4.236 124.811 120.570 0.009 0.000 2.594 133 I HA 0.005 4.175 4.170 -0.000 0.000 0.237 133 I C 0.650 176.764 176.117 -0.006 0.000 1.071 133 I CA 1.030 62.323 61.300 -0.011 0.000 1.427 133 I CB 0.095 38.066 38.000 -0.048 0.000 1.218 133 I HN 0.495 nan 8.210 nan 0.000 0.444 134 T N 2.190 116.768 114.554 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 1.937 70.923 68.868 0.196 0.000 0.962 134 T HN 0.012 nan 8.240 nan 0.000 0.438 135 K N 2.622 122.966 120.400 -0.093 0.000 2.235 135 K HA 0.339 4.659 4.320 -0.000 0.000 0.266 135 K C -0.966 175.513 176.600 -0.202 0.000 0.980 135 K CA -0.750 55.324 56.287 -0.355 0.000 0.849 135 K CB 0.785 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 3.587 124.965 121.300 0.130 0.000 3.118 136 W HA -0.276 4.383 4.660 -0.000 0.000 0.444 136 W C -0.720 175.908 176.519 0.181 0.000 1.843 136 W CA -0.030 57.368 57.345 0.087 0.000 0.467 136 W CB -1.575 27.874 29.460 -0.018 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 0.763 5.312 4.550 -0.000 0.000 0.344 137 Y C 0.090 176.294 175.900 0.506 0.000 0.976 137 Y CA -1.521 56.835 58.100 0.427 0.000 1.040 137 Y CB 0.975 39.754 38.460 0.531 0.000 1.228 137 Y HN 0.257 nan 8.280 nan 0.000 0.451 138 T N 0.929 115.812 114.554 0.550 0.000 2.869 138 T HA 0.298 4.648 4.350 -0.000 0.000 0.295 138 T C -1.246 173.815 174.700 0.601 0.000 0.987 138 T CA -0.227 62.156 62.100 0.472 0.000 1.109 138 T CB 0.598 69.651 68.868 0.308 0.000 0.932 138 T HN 0.748 nan 8.240 nan 0.000 0.518 139 Y N 1.953 122.511 120.300 0.430 0.000 2.388 139 Y HA 0.469 5.019 4.550 -0.000 0.000 0.328 139 Y C -0.109 175.926 175.900 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 -0.032 0.000 1.118 139 Y HN 0.838 nan 8.280 nan 0.000 0.484 140 E N 3.007 123.191 120.200 -0.026 0.000 2.369 140 E HA 0.211 4.561 4.350 -0.000 0.000 0.270 140 E C -1.416 175.149 176.600 -0.058 0.000 0.909 140 E CA -1.480 54.936 56.400 0.026 0.000 0.775 140 E CB 1.751 31.508 29.700 0.095 0.000 1.270 140 E HN 0.431 nan 8.360 nan 0.000 0.445 141 N N 1.882 120.600 118.700 0.029 0.000 2.408 141 N HA 0.168 4.908 4.740 -0.000 0.000 0.257 141 N C -1.253 174.323 175.510 0.109 0.000 1.064 141 N CA -0.142 52.947 53.050 0.065 0.000 0.952 141 N CB 0.483 39.021 38.487 0.084 0.000 1.093 141 N HN 0.373 nan 8.380 nan 0.000 0.490 142 L N 3.624 124.957 121.223 0.183 0.000 2.265 142 L HA 0.474 4.814 4.340 -0.000 0.000 0.288 142 L C -0.715 176.385 176.870 0.384 0.000 1.058 142 L CA -0.074 54.915 54.840 0.248 0.000 0.809 142 L CB 0.561 42.782 42.059 0.270 0.000 1.179 142 L HN 0.542 nan 8.230 nan 0.000 0.429 143 T N 3.732 118.387 114.554 0.169 0.000 2.907 143 T HA 0.409 4.759 4.350 -0.000 0.000 0.292 143 T C -0.314 174.103 174.700 -0.471 0.000 1.043 143 T CA -0.457 61.593 62.100 -0.085 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 0.277 119.486 119.950 -1.234 0.000 2.485 144 F HA 0.634 5.161 4.527 -0.000 0.000 0.327 144 F C -0.281 175.189 175.800 -0.550 0.000 1.203 144 F CA -0.715 56.550 58.000 -1.224 0.000 1.295 144 F CB 0.169 38.149 39.000 -1.699 0.000 1.191 144 F HN 0.273 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 5.000 4.640 -0.000 0.000 0.245 145 D C -1.060 175.175 176.300 -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 -0.171 0.000 1.307 145 D HN 0.429 nan 8.370 nan 0.000 0.469 146 K N 0.872 121.196 120.400 -0.126 0.000 2.123 146 K HA 0.506 4.826 4.320 -0.000 0.000 0.259 146 K C -0.844 175.739 176.600 -0.029 0.000 0.960 146 K CA -0.598 55.683 56.287 -0.010 0.000 0.872 146 K CB 0.917 33.420 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 0.328 4.497 4.170 -0.000 0.000 0.291 147 I C -0.307 175.796 176.117 -0.022 0.000 0.992 147 I CA -0.535 60.751 61.300 -0.023 0.000 1.154 147 I CB 1.313 39.297 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 0.382 4.722 4.340 -0.000 0.000 0.264 148 Q C -0.529 175.455 176.000 -0.027 0.000 1.008 148 Q CA -0.991 54.801 55.803 -0.019 0.000 0.853 148 Q CB 2.213 30.943 28.738 -0.013 0.000 1.314 148 Q HN 0.396 nan 8.270 nan 0.000 0.448 149 N N 0.767 119.454 118.700 -0.022 0.000 2.483 149 N HA 0.093 4.833 4.740 -0.000 0.000 0.264 149 N C -0.163 175.354 175.510 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 -0.004 174.969 174.900 0.121 0.000 1.231 150 G CA -0.421 44.707 45.100 0.047 0.000 0.838 150 G HN 0.462 nan 8.290 nan 0.000 0.570 151 K N -0.143 120.311 120.400 0.089 0.000 2.355 151 K HA 0.237 4.557 4.320 -0.000 0.000 0.270 151 K C -0.072 176.585 176.600 0.096 0.000 1.003 151 K CA -0.376 55.963 56.287 0.087 0.000 0.957 151 K CB 1.328 33.855 32.500 0.045 0.000 0.939 151 K HN 0.175 nan 8.250 nan 0.000 0.482 152 V N 4.560 124.510 119.914 0.060 0.000 2.461 152 V HA 0.261 4.381 4.120 -0.000 0.000 0.275 152 V C 0.121 176.213 176.094 -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 3.392 123.961 120.570 -0.003 0.000 2.545 153 I HA 0.641 4.811 4.170 -0.000 0.000 0.292 153 I C 0.445 176.551 176.117 -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 39.942 38.000 0.003 0.000 1.251 153 I HN 0.642 nan 8.210 nan 0.000 0.424 154 A N 4.103 126.911 122.820 -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 0.764 52.789 52.037 -0.020 0.000 0.786 154 A CB -0.426 18.565 19.000 -0.014 0.000 1.061 154 A HN 1.284 nan 8.150 nan 0.000 0.503 155 G N 1.801 110.591 108.800 -0.017 0.000 2.336 155 G HA2 -0.312 3.647 3.960 -0.000 0.000 0.233 155 G HA3 -0.312 3.647 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 0.749 45.845 45.100 -0.006 0.000 0.625 155 G HN 0.590 nan 8.290 nan 0.000 0.511 156 M N 0.741 120.335 119.600 -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 0.642 116.323 115.700 -0.033 0.000 2.687 157 S HA 0.236 4.706 4.470 -0.000 0.000 0.283 157 S C 0.014 174.518 174.600 -0.160 0.000 1.170 157 S CA -0.704 57.465 58.200 -0.052 0.000 1.008 157 S CB 1.662 64.850 63.200 -0.020 0.000 1.026 157 S HN 0.131 nan 8.310 nan 0.000 0.541 158 K N 2.290 122.545 120.400 -0.242 0.000 2.219 158 K HA 0.383 4.703 4.320 -0.000 0.000 0.280 158 K C -0.924 175.391 176.600 -0.475 0.000 1.104 158 K CA -0.063 55.879 56.287 -0.575 0.000 0.925 158 K CB -0.722 31.321 32.500 -0.761 0.000 1.261 158 K HN 0.557 nan 8.250 nan 0.000 0.445 159 I N 0.266 120.539 120.570 -0.496 0.000 2.918 159 I HA 0.311 4.481 4.170 -0.000 0.000 0.301 159 I C -1.478 174.422 176.117 -0.361 0.000 1.312 159 I CA -1.243 59.851 61.300 -0.344 0.000 1.007 159 I CB 1.393 39.290 38.000 -0.172 0.000 1.281 159 I HN 0.197 nan 8.210 nan 0.000 0.440 160 Y N 3.129 123.410 120.300 -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 -0.324 57.790 58.100 0.023 0.000 1.287 160 Y CB 1.219 39.698 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 0.612 4.572 3.960 -0.000 0.000 0.255 161 G HA3 0.612 4.572 3.960 -0.000 0.000 0.255 161 G C 0.389 175.315 174.900 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 -0.742 108.071 108.800 0.022 0.000 2.583 162 G HA2 -0.021 3.939 3.960 -0.000 0.000 0.292 162 G HA3 -0.021 3.939 3.960 -0.000 0.000 0.292 162 G C 0.760 175.672 174.900 0.019 0.000 1.203 162 G CA 1.349 46.459 45.100 0.017 0.000 0.987 162 G HN 2.104 nan 8.290 nan 0.000 0.554 163 T N -0.206 114.358 114.554 0.018 0.000 2.902 163 T HA 0.604 4.954 4.350 -0.000 0.000 0.301 163 T C 0.712 175.424 174.700 0.020 0.000 1.012 163 T CA 0.668 62.777 62.100 0.015 0.000 1.151 163 T CB 1.177 70.051 68.868 0.011 0.000 0.946 163 T HN 2.180 nan 8.240 nan 0.000 0.542 164 A N 4.866 127.694 122.820 0.014 0.000 2.498 164 A HA 0.457 4.777 4.320 -0.000 0.000 0.239 164 A C -0.847 176.742 177.584 0.008 0.000 1.068 164 A CA -1.165 50.879 52.037 0.011 0.000 0.766 164 A CB -0.554 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 0.610 63.707 63.100 -0.005 0.000 0.969 165 P CB -0.273 31.407 31.700 -0.033 0.000 1.843 166 G N 1.675 110.517 108.800 0.071 0.000 2.764 166 G HA2 -0.127 3.833 3.960 -0.000 0.000 0.686 166 G HA3 -0.127 3.833 3.960 -0.000 0.000 0.686 166 G C -0.893 174.128 174.900 0.202 0.000 1.258 166 G CA -0.681 44.516 45.100 0.161 0.000 0.846 166 G HN 0.824 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 -0.761 174.788 175.510 0.064 0.000 1.065 167 N CA -1.074 52.038 53.050 0.104 0.000 0.884 167 N CB 1.678 40.188 38.487 0.038 0.000 1.551 167 N HN 1.346 nan 8.380 nan 0.000 0.487 168 Y N 0.063 120.300 120.300 -0.105 0.000 2.341 168 Y HA 0.598 5.148 4.550 -0.000 0.000 0.338 168 Y C -1.083 174.720 175.900 -0.163 0.000 0.965 168 Y CA -1.015 56.945 58.100 -0.233 0.000 1.108 168 Y CB 1.564 39.724 38.460 -0.500 0.000 1.180 168 Y HN 0.285 nan 8.280 nan 0.000 0.458 169 K N 4.590 124.959 120.400 -0.052 0.000 2.159 169 K HA 0.260 4.580 4.320 -0.000 0.000 0.266 169 K C -1.573 175.041 176.600 0.023 0.000 0.975 169 K CA -0.863 55.406 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 2.705 123.033 120.300 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 -0.223 57.940 58.100 0.105 0.000 1.278 170 Y CB 0.072 38.583 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 -0.388 175.778 176.117 0.083 0.000 1.089 171 I CA -1.545 59.813 61.300 0.096 0.000 1.023 171 I CB 1.135 39.169 38.000 0.056 0.000 1.269 171 I HN 0.172 nan 8.210 nan 0.000 0.512 172 K N 1.237 121.669 120.400 0.052 0.000 2.300 172 K HA 0.540 4.860 4.320 -0.000 0.000 0.264 172 K C 0.227 176.841 176.600 0.023 0.000 1.083 172 K CA 0.555 56.864 56.287 0.038 0.000 0.958 172 K CB 0.283 32.801 32.500 0.030 0.000 1.318 172 K HN 0.776 nan 8.250 nan 0.000 0.448 173 G N 1.836 110.645 108.800 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 1.064 175.962 174.900 -0.004 0.000 1.151 173 G CA 0.515 45.616 45.100 0.003 0.000 0.684 173 G HN 0.616 nan 8.290 nan 0.000 0.518 174 T N -0.685 113.871 114.554 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 1.707 63.807 62.100 -0.000 0.000 1.141 174 T CB -0.221 68.651 68.868 0.006 0.000 0.879 174 T HN 1.748 nan 8.240 nan 0.000 0.459 175 S N 1.869 117.574 115.700 0.008 0.000 4.092 175 S HA -0.278 4.192 4.470 -0.000 0.000 0.538 175 S C 0.148 174.760 174.600 0.020 0.000 0.930 175 S CA 1.746 59.955 58.200 0.016 0.000 3.400 175 S CB -1.423 61.773 63.200 -0.006 0.000 2.347 175 S HN 1.054 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 -0.338 175.389 175.900 -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 1.588 116.063 114.554 -0.132 0.000 2.812 177 T HA 0.448 4.797 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 0.351 69.192 68.868 -0.045 0.000 0.948 177 T HN 0.570 nan 8.240 nan 0.000 0.438 178 Y N 3.152 123.480 120.300 0.046 0.000 2.712 178 Y HA 0.108 4.658 4.550 -0.000 0.000 0.333 178 Y C 1.765 177.695 175.900 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 1.535 121.904 120.300 0.116 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 0.826 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 -1.013 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 -1.834 172.625 174.900 -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 0.232 120.155 120.200 -0.461 0.000 2.266 181 E HA 0.492 4.842 4.350 -0.000 0.000 0.268 181 E C -0.355 176.162 176.600 -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 -0.163 0.000 1.199 181 E HN 0.632 nan 8.360 nan 0.000 0.422 182 S N 1.666 117.344 115.700 -0.036 0.000 2.537 182 S HA 0.037 4.507 4.470 -0.000 0.000 0.286 182 S C 0.311 174.912 174.600 0.002 0.000 1.299 182 S CA -0.228 57.992 58.200 0.032 0.000 1.067 182 S CB 0.496 63.728 63.200 0.054 0.000 0.864 182 S HN 0.754 nan 8.310 nan 0.000 0.494 183 D N 1.002 121.409 120.400 0.013 0.000 2.705 183 D HA -0.194 4.445 4.640 -0.000 0.000 0.240 183 D C 0.063 176.355 176.300 -0.014 0.000 1.137 183 D CA 0.762 54.763 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 -0.269 120.288 120.570 -0.023 0.000 3.334 184 I HA -0.112 4.058 4.170 -0.000 0.000 0.282 184 I C 1.573 177.680 176.117 -0.018 0.000 1.313 184 I CA 0.747 62.026 61.300 -0.036 0.000 1.396 184 I CB 0.051 38.016 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 0.633 54.634 54.000 0.002 0.000 0.884 185 D CB 0.174 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 -0.374 120.118 120.500 -0.012 0.000 2.119 186 R HA -0.005 4.335 4.340 -0.000 0.000 0.222 186 R C 0.223 176.513 176.300 -0.017 0.000 1.088 186 R CA 0.239 56.328 56.100 -0.017 0.000 0.984 186 R CB -0.275 30.015 30.300 -0.017 0.000 0.884 186 R HN 0.073 nan 8.270 nan 0.000 0.447 187 L N 3.374 124.589 121.223 -0.014 0.000 2.361 187 L HA 0.188 4.528 4.340 -0.000 0.000 0.278 187 L C -0.234 176.639 176.870 0.004 0.000 1.113 187 L CA 0.402 55.236 54.840 -0.010 0.000 0.849 187 L CB 0.919 42.967 42.059 -0.018 0.000 1.155 187 L HN 0.340 nan 8.230 nan 0.000 0.452 188 S N 4.223 119.928 115.700 0.008 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 0.025 0.000 0.978 188 S CB 2.393 65.564 63.200 -0.048 0.000 1.041 188 S HN 0.647 nan 8.310 nan 0.000 0.485 189 R N 2.265 122.773 120.500 0.013 0.000 2.387 189 R HA 0.482 4.822 4.340 -0.000 0.000 0.314 189 R C -1.773 174.530 176.300 0.004 0.000 0.958 189 R CA -0.667 55.453 56.100 0.034 0.000 0.846 189 R CB 0.817 31.129 30.300 0.021 0.000 1.147 189 R HN 0.767 nan 8.270 nan 0.000 0.447 190 W N 4.343 125.654 121.300 0.017 0.000 2.360 190 W HA 0.199 4.859 4.660 -0.000 0.000 0.344 190 W C -0.150 176.352 176.519 -0.028 0.000 1.025 190 W CA -0.309 57.033 57.345 -0.005 0.000 1.480 190 W CB 0.907 30.306 29.460 -0.101 0.000 1.350 190 W HN 0.403 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 0.302 4.942 4.640 -0.000 0.000 0.250 191 D C -0.646 175.713 176.300 0.097 0.000 1.113 191 D CA -0.224 53.831 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 3.537 123.972 120.400 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 0.466 56.783 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 1.046 121.280 120.200 0.056 0.000 2.336 194 E HA 0.111 4.461 4.350 -0.000 0.000 0.267 194 E C -1.148 175.488 176.600 0.060 0.000 0.906 194 E CA -0.481 55.953 56.400 0.056 0.000 0.781 194 E CB 1.894 31.633 29.700 0.064 0.000 1.261 194 E HN 0.071 nan 8.360 nan 0.000 0.436 195 E N 2.124 122.355 120.200 0.053 0.000 2.415 195 E HA 0.112 4.462 4.350 -0.000 0.000 0.260 195 E C -0.464 176.195 176.600 0.098 0.000 1.016 195 E CA -0.154 56.278 56.400 0.052 0.000 0.924 195 E CB 0.126 29.845 29.700 0.031 0.000 0.961 195 E HN 0.339 nan 8.360 nan 0.000 0.459 196 I N 2.591 123.226 120.570 0.109 0.000 2.525 196 I HA 0.314 4.484 4.170 -0.000 0.000 0.301 196 I C 0.207 176.487 176.117 0.272 0.000 0.992 196 I CA -0.509 60.910 61.300 0.198 0.000 1.162 196 I CB 1.200 39.281 38.000 0.136 0.000 1.332 196 I HN 0.570 nan 8.210 nan 0.000 0.458 197 F N 2.725 122.725 119.950 0.084 0.000 2.298 197 F HA 0.463 4.989 4.527 -0.000 0.000 0.282 197 F C 0.705 176.573 175.800 0.114 0.000 1.045 197 F CA 0.371 58.416 58.000 0.075 0.000 1.280 197 F CB -0.807 38.215 39.000 0.038 0.000 1.114 197 F HN 0.577 nan 8.300 nan 0.000 0.546 198 S N 0.274 115.667 115.700 -0.512 0.000 2.634 198 S HA 0.765 5.234 4.470 -0.000 0.000 0.296 198 S C -1.059 173.509 174.600 -0.054 0.000 1.104 198 S CA -0.682 57.295 58.200 -0.372 0.000 0.920 198 S CB 2.230 65.055 63.200 -0.625 0.000 1.111 198 S HN 0.559 nan 8.310 nan 0.000 0.493 199 F N -1.774 118.105 119.950 -0.117 0.000 2.678 199 F HA 0.671 5.198 4.527 -0.000 0.000 0.308 199 F C -0.965 174.840 175.800 0.008 0.000 1.118 199 F CA -1.228 56.768 58.000 -0.007 0.000 0.959 199 F CB 1.907 40.993 39.000 0.143 0.000 1.305 199 F HN 0.613 nan 8.300 nan 0.000 0.443 200 M N 3.427 123.114 119.600 0.145 0.000 2.065 200 M HA 0.490 4.969 4.480 -0.000 0.000 0.308 200 M C -0.760 175.481 176.300 -0.099 0.000 0.939 200 M CA -0.063 55.238 55.300 0.001 0.000 0.890 200 M CB 0.441 33.065 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 -0.840 173.731 174.900 -0.549 0.000 1.130 201 G CA -0.523 44.034 45.100 -0.905 0.000 0.864 201 G HN 0.729 nan 8.290 nan 0.000 0.486 202 I N 2.193 122.432 120.570 -0.552 0.000 2.337 202 I HA 0.221 4.391 4.170 -0.000 0.000 0.285 202 I C -0.183 175.627 176.117 -0.513 0.000 1.041 202 I CA -0.209 60.834 61.300 -0.427 0.000 1.199 202 I CB 1.186 38.927 38.000 -0.432 0.000 1.370 202 I HN 0.139 nan 8.210 nan 0.000 0.470 203 L N 6.549 127.566 121.223 -0.345 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 -0.532 54.188 54.840 -0.199 0.000 0.815 203 L CB 0.187 42.233 42.059 -0.021 0.000 1.162 203 L HN 0.398 nan 8.230 nan 0.000 0.435 204 Y N 3.976 124.326 120.300 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 0.070 0.000 0.969 204 Y CA -2.751 55.406 58.100 0.095 0.000 1.241 204 Y CB 0.596 39.103 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 0.196 177.557 177.300 0.102 0.000 1.249 205 P CA -0.586 62.583 63.100 0.116 0.000 0.810 205 P CB 1.993 33.744 31.700 0.084 0.000 1.008 206 K N 0.859 121.301 120.400 0.070 0.000 2.102 206 K HA 0.207 4.527 4.320 -0.000 0.000 0.208 206 K C 0.336 176.959 176.600 0.039 0.000 1.027 206 K CA 0.577 56.895 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 3.142 124.383 121.223 0.030 0.000 2.309 207 L HA 0.354 4.694 4.340 -0.000 0.000 0.282 207 L C -2.331 174.553 176.870 0.023 0.000 1.036 207 L CA -2.322 52.531 54.840 0.022 0.000 0.806 207 L CB 1.441 43.509 42.059 0.014 0.000 1.220 207 L HN 0.115 nan 8.230 nan 0.000 0.429 208 P HA 0.176 nan 4.420 nan 0.000 0.278 208 P C -0.582 176.726 177.300 0.013 0.000 1.238 208 P CA -0.303 62.807 63.100 0.017 0.000 0.794 208 P CB 1.125 32.833 31.700 0.014 0.000 0.955 209 K N -1.939 118.469 120.400 0.013 0.000 3.553 209 K HA -0.073 4.247 4.320 -0.000 0.000 0.303 209 K C -0.195 176.410 176.600 0.007 0.000 1.327 209 K CA 1.111 57.404 56.287 0.010 0.000 0.983 209 K CB -2.300 30.203 32.500 0.006 0.000 1.275 209 K HN 0.553 nan 8.250 nan 0.000 0.453 210 T N 2.474 117.034 114.554 0.009 0.000 2.794 210 T HA 0.324 4.674 4.350 -0.000 0.000 0.280 210 T C -2.622 172.081 174.700 0.005 0.000 0.987 210 T CA -1.504 60.598 62.100 0.003 0.000 0.993 210 T CB 1.648 70.517 68.868 0.002 0.000 0.939 210 T HN -0.108 nan 8.240 nan 0.000 0.449 211 P HA 0.236 nan 4.420 nan 0.000 0.260 211 P C -1.102 176.193 177.300 -0.009 0.000 1.207 211 P CA -0.154 62.936 63.100 -0.017 0.000 0.780 211 P CB -0.011 31.659 31.700 -0.050 0.000 0.789 212 A N 3.593 126.434 122.820 0.033 0.000 2.303 212 A HA 0.828 5.147 4.320 -0.000 0.000 0.320 212 A C 0.363 178.006 177.584 0.098 0.000 1.192 212 A CA -0.132 51.938 52.037 0.055 0.000 0.821 212 A CB 1.094 20.141 19.000 0.078 0.000 1.188 212 A HN 0.708 nan 8.150 nan 0.000 0.492 213 G N -0.081 108.738 108.800 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 -0.702 174.143 174.900 -0.092 0.000 1.425 213 G CA -0.028 45.084 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 -0.450 0.000 1.024 214 V HN 1.248 nan 8.190 nan 0.000 0.477 215 R N 2.204 122.359 120.500 -0.575 0.000 2.854 215 R HA 0.738 5.078 4.340 -0.000 0.000 0.271 215 R C -1.848 173.984 176.300 -0.780 0.000 0.994 215 R CA -0.741 55.065 56.100 -0.489 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 1.680 121.402 119.950 -0.380 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 -0.632 0.000 1.115 216 F CA -0.896 56.805 58.000 -0.497 0.000 0.955 216 F CB 1.923 40.599 39.000 -0.541 0.000 1.136 216 F HN 0.148 nan 8.300 nan 0.000 0.452 217 L N 3.544 124.648 121.223 -0.198 0.000 2.309 217 L HA 0.396 4.736 4.340 -0.000 0.000 0.282 217 L C -0.296 176.631 176.870 0.094 0.000 1.036 217 L CA -0.988 53.791 54.840 -0.103 0.000 0.806 217 L CB 1.299 43.331 42.059 -0.045 0.000 1.220 217 L HN 0.605 nan 8.230 nan 0.000 0.429 218 D N 0.295 120.823 120.400 0.214 0.000 2.447 218 D HA 0.003 4.643 4.640 -0.000 0.000 0.265 218 D C 0.619 177.011 176.300 0.155 0.000 1.250 218 D CA -0.507 53.687 54.000 0.322 0.000 1.046 218 D CB 0.405 41.409 40.800 0.340 0.000 1.095 218 D HN 0.578 nan 8.370 nan 0.000 0.555 219 D N -0.505 119.967 120.400 0.119 0.000 2.309 219 D HA -0.171 4.469 4.640 -0.000 0.000 0.212 219 D C 1.633 177.967 176.300 0.056 0.000 0.968 219 D CA 0.857 54.901 54.000 0.074 0.000 0.882 219 D CB -0.652 40.182 40.800 0.056 0.000 0.918 219 D HN 0.693 nan 8.370 nan 0.000 0.503 220 I N -4.782 115.824 120.570 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 0.067 61.393 61.300 0.044 0.000 1.107 220 I CB 0.120 38.145 38.000 0.041 0.000 1.014 220 I HN 0.017 nan 8.210 nan 0.000 0.400 221 G N 1.868 110.692 108.800 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 -0.409 174.500 174.900 0.016 0.000 1.042 221 G CA -0.157 44.956 45.100 0.022 0.000 0.775 221 G HN 0.503 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 1.597 40.121 38.487 0.062 0.000 1.247 222 N HN 0.454 nan 8.380 nan 0.000 0.510 223 E N 0.862 121.055 120.200 -0.011 0.000 2.175 223 E HA 0.136 4.486 4.350 -0.000 0.000 0.278 223 E C -0.206 176.400 176.600 0.011 0.000 0.969 223 E CA -0.339 56.011 56.400 -0.084 0.000 0.796 223 E CB 0.693 30.337 29.700 -0.093 0.000 1.104 223 E HN 0.630 nan 8.360 nan 0.000 0.395 224 Y N 1.846 122.187 120.300 0.069 0.000 2.506 224 Y HA 0.353 4.903 4.550 -0.000 0.000 0.287 224 Y C 0.850 176.806 175.900 0.092 0.000 1.147 224 Y CA -0.179 57.964 58.100 0.070 0.000 1.241 224 Y CB 0.179 38.676 38.460 0.062 0.000 1.279 224 Y HN 0.314 nan 8.280 nan 0.000 0.527 225 T N 0.459 115.055 114.554 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 1.483 70.537 68.868 0.310 0.000 1.103 225 T HN 0.677 nan 8.240 nan 0.000 0.486 226 A N 3.759 126.593 122.820 0.024 0.000 2.491 226 A HA 0.616 4.936 4.320 -0.000 0.000 0.293 226 A C -1.213 176.236 177.584 -0.225 0.000 1.047 226 A CA -0.670 51.312 52.037 -0.092 0.000 0.735 226 A CB 0.958 19.881 19.000 -0.128 0.000 1.281 226 A HN 0.681 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 0.390 4.559 4.170 -0.000 0.000 0.290 227 I C -0.271 175.478 176.117 -0.613 0.000 1.090 227 I CA -0.534 60.454 61.300 -0.521 0.000 1.231 227 I CB 0.244 38.029 38.000 -0.358 0.000 1.434 227 I HN 0.290 nan 8.210 nan 0.000 0.487 228 V N 7.692 127.178 119.914 -0.713 0.000 2.588 228 V HA 0.564 4.684 4.120 -0.000 0.000 0.304 228 V C -0.893 174.777 176.094 -0.708 0.000 1.042 228 V CA -0.432 61.520 62.300 -0.580 0.000 0.877 228 V CB 2.266 33.916 31.823 -0.288 0.000 0.996 228 V HN 0.406 nan 8.190 nan 0.000 0.425 229 F N 4.989 124.871 119.950 -0.113 0.000 2.508 229 F HA 0.592 5.119 4.527 -0.000 0.000 0.325 229 F C 0.264 176.014 175.800 -0.082 0.000 1.090 229 F CA -0.912 57.018 58.000 -0.116 0.000 0.945 229 F CB 1.833 40.781 39.000 -0.088 0.000 1.156 229 F HN 0.420 nan 8.300 nan 0.000 0.463 230 K N 0.527 120.982 120.400 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 0.706 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 0.669 175.374 174.700 0.008 0.000 1.004 231 T CA -0.549 61.560 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 0.049 120.249 120.200 -0.000 0.000 2.122 232 E HA 0.096 4.446 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 1.000 57.400 56.400 -0.000 0.000 0.820 232 E CB 0.185 29.884 29.700 -0.003 0.000 0.770 232 E HN 0.548 nan 8.360 nan 0.000 0.462 233 Q N -0.127 119.670 119.800 -0.005 0.000 2.416 233 Q HA 0.370 4.710 4.340 -0.000 0.000 0.279 233 Q C -0.663 175.338 176.000 0.002 0.000 1.101 233 Q CA -0.929 54.873 55.803 -0.001 0.000 0.830 233 Q CB 2.359 31.094 28.738 -0.005 0.000 1.402 233 Q HN -0.071 nan 8.270 nan 0.000 0.445 234 V N 2.104 122.024 119.914 0.011 0.000 2.425 234 V HA 0.013 4.133 4.120 -0.000 0.000 0.276 234 V C 0.383 176.489 176.094 0.020 0.000 1.017 234 V CA -0.353 61.961 62.300 0.022 0.000 1.062 234 V CB -0.282 31.562 31.823 0.034 0.000 0.997 234 V HN 0.499 nan 8.190 nan 0.000 0.476 235 Q N 2.904 122.711 119.800 0.011 0.000 2.327 235 Q HA 0.187 4.527 4.340 -0.000 0.000 0.254 235 Q C 0.779 176.807 176.000 0.047 0.000 0.952 235 Q CA -0.289 55.508 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 1.034 121.469 120.400 0.058 0.000 2.178 236 D HA -0.077 4.563 4.640 -0.000 0.000 0.202 236 D C 0.161 176.676 176.300 0.359 0.000 0.974 236 D CA 1.397 55.513 54.000 0.193 0.000 0.841 236 D CB 0.166 41.100 40.800 0.224 0.000 0.953 236 D HN 0.567 nan 8.370 nan 0.000 0.478 237 Y N -2.078 118.278 120.300 0.093 0.000 2.465 237 Y HA 0.450 4.999 4.550 -0.000 0.000 0.323 237 Y C -1.542 174.332 175.900 -0.044 0.000 1.191 237 Y CA -1.189 56.870 58.100 -0.068 0.000 1.082 237 Y CB 0.228 38.518 38.460 -0.283 0.000 1.334 237 Y HN -0.322 nan 8.280 nan 0.000 0.449 238 I N 4.938 125.495 120.570 -0.022 0.000 2.331 238 I HA 0.353 4.523 4.170 -0.000 0.000 0.292 238 I C -0.634 175.483 176.117 -0.000 0.000 0.998 238 I CA -0.822 60.434 61.300 -0.074 0.000 1.267 238 I CB 1.657 39.590 38.000 -0.110 0.000 1.386 238 I HN 0.719 nan 8.210 nan 0.000 0.476 239 L N 8.634 129.884 121.223 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 -0.011 0.000 1.033 239 L CA -0.603 54.269 54.840 0.053 0.000 0.814 239 L CB 0.843 43.001 42.059 0.164 0.000 1.203 239 L HN 0.585 nan 8.230 nan 0.000 0.423 240 I N 2.495 123.043 120.570 -0.037 0.000 2.406 240 I HA 0.552 4.722 4.170 -0.000 0.000 0.290 240 I C -1.204 174.800 176.117 -0.189 0.000 0.999 240 I CA -0.563 60.712 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 0.497 nan 8.210 nan 0.000 0.441 241 N N 3.771 122.258 118.700 -0.354 0.000 2.346 241 N HA 0.393 5.132 4.740 -0.000 0.000 0.289 241 N C -0.097 175.151 175.510 -0.437 0.000 1.027 241 N CA -0.551 52.291 53.050 -0.347 0.000 0.864 241 N CB 2.282 40.632 38.487 -0.227 0.000 1.370 241 N HN 0.717 nan 8.380 nan 0.000 0.481 242 T N 0.707 114.978 114.554 -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 -0.102 61.781 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 0.022 4.662 4.640 -0.000 0.000 0.240 243 D C 1.631 177.867 176.300 -0.107 0.000 1.142 243 D CA 0.050 53.942 54.000 -0.180 0.000 0.872 243 D CB 1.068 41.800 40.800 -0.113 0.000 1.173 243 D HN 0.046 nan 8.370 nan 0.000 0.467 244 V N 2.451 122.307 119.914 -0.096 0.000 2.343 244 V HA -0.215 3.905 4.120 -0.000 0.000 0.247 244 V C 1.587 177.643 176.094 -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 1.976 120.598 118.700 -0.131 0.000 2.106 245 N HA -0.076 4.664 4.740 -0.000 0.000 0.188 245 N C 0.697 176.203 175.510 -0.006 0.000 1.029 245 N CA 1.815 54.787 53.050 -0.131 0.000 0.848 245 N CB -0.402 37.853 38.487 -0.385 0.000 1.007 245 N HN 0.931 nan 8.380 nan 0.000 0.423 246 D N 0.534 120.958 120.400 0.040 0.000 2.441 246 D HA 0.111 4.750 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 0.058 0.000 0.894 246 D CB -0.377 40.507 40.800 0.141 0.000 1.070 246 D HN 0.005 nan 8.370 nan 0.000 0.499 247 E N 0.667 120.839 120.200 -0.047 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 0.347 56.654 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 3.225 117.512 114.554 -0.445 0.000 2.841 248 T HA 0.356 4.706 4.350 -0.000 0.000 0.285 248 T C -1.134 173.236 174.700 -0.549 0.000 0.991 248 T CA -0.603 61.307 62.100 -0.317 0.000 0.966 248 T CB 0.358 69.146 68.868 -0.133 0.000 0.962 248 T HN 0.304 nan 8.240 nan 0.000 0.438 249 Y N 2.892 123.230 120.300 0.064 0.000 2.535 249 Y HA 0.310 4.860 4.550 -0.000 0.000 0.351 249 Y C 0.326 176.144 175.900 -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 0.037 119.806 119.800 -0.051 0.000 2.316 250 Q HA 0.744 5.084 4.340 -0.000 0.000 0.264 250 Q C -0.158 175.733 176.000 -0.180 0.000 0.987 250 Q CA -1.221 54.501 55.803 -0.135 0.000 0.852 250 Q CB 2.314 30.965 28.738 -0.145 0.000 1.287 250 Q HN 0.618 nan 8.270 nan 0.000 0.448 251 G N 3.013 111.646 108.800 -0.278 0.000 2.393 251 G HA2 0.317 4.277 3.960 -0.000 0.000 0.311 251 G HA3 0.317 4.277 3.960 -0.000 0.000 0.311 251 G C -1.306 173.412 174.900 -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 1.696 122.692 121.300 -0.507 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 1.471 30.321 29.460 -1.016 0.000 1.202 252 W HN 0.258 nan 8.180 nan 0.000 0.528 253 K N 3.258 123.643 120.400 -0.026 0.000 2.579 253 K HA 0.488 4.808 4.320 -0.000 0.000 0.250 253 K C 0.654 177.298 176.600 0.074 0.000 0.952 253 K CA 0.283 56.576 56.287 0.011 0.000 0.857 253 K CB 0.887 33.371 32.500 -0.026 0.000 1.123 253 K HN 0.687 nan 8.250 nan 0.000 0.433 254 G N 2.240 111.113 108.800 0.122 0.000 2.574 254 G HA2 -0.420 3.539 3.960 -0.000 0.000 0.301 254 G HA3 -0.420 3.539 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 0.843 46.026 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 0.194 0.000 3.054 255 T HA 0.484 4.833 4.350 -0.000 0.000 0.255 255 T C 0.724 175.551 174.700 0.211 0.000 1.035 255 T CA 1.268 63.529 62.100 0.269 0.000 0.941 255 T CB 0.275 69.241 68.868 0.164 0.000 1.026 255 T HN 0.869 nan 8.240 nan 0.000 0.533 256 T N 2.757 117.341 114.554 0.051 0.000 2.767 256 T HA 0.705 5.055 4.350 -0.000 0.000 0.288 256 T C -0.130 174.264 174.700 -0.510 0.000 0.963 256 T CA -0.655 61.340 62.100 -0.175 0.000 1.019 256 T CB 1.381 70.178 68.868 -0.117 0.000 0.923 256 T HN 0.428 nan 8.240 nan 0.000 0.468 257 A N 4.157 126.469 122.820 -0.846 0.000 2.260 257 A HA 0.731 5.051 4.320 -0.000 0.000 0.314 257 A C -0.425 176.784 177.584 -0.623 0.000 1.257 257 A CA -0.736 50.558 52.037 -1.239 0.000 0.871 257 A CB 0.207 18.271 19.000 -1.561 0.000 1.166 257 A HN 0.858 nan 8.150 nan 0.000 0.522 258 L N 2.258 123.176 121.223 -0.507 0.000 2.322 258 L HA 0.365 4.705 4.340 -0.000 0.000 0.281 258 L C 0.089 176.823 176.870 -0.227 0.000 1.014 258 L CA -0.939 53.728 54.840 -0.289 0.000 0.815 258 L CB 1.806 43.732 42.059 -0.222 0.000 1.247 258 L HN 0.796 nan 8.230 nan 0.000 0.421 259 N N 2.923 121.545 118.700 -0.130 0.000 2.442 259 N HA 0.167 4.907 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 0.065 53.090 53.050 -0.042 0.000 0.956 259 N CB 0.736 39.231 38.487 0.013 0.000 1.067 259 N HN 0.602 nan 8.380 nan 0.000 0.474 260 L N 3.391 124.608 121.223 -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 -0.384 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 2.990 123.001 119.950 0.101 0.000 2.069 261 F HA -0.136 4.391 4.527 -0.000 0.000 0.298 261 F C -0.508 175.386 175.800 0.156 0.000 1.113 261 F CA 1.833 59.910 58.000 0.129 0.000 1.214 261 F CB -0.970 38.139 39.000 0.181 0.000 0.978 261 F HN 0.110 nan 8.300 nan 0.000 0.474 262 P HA -0.077 nan 4.420 nan 0.000 0.225 262 P C 1.878 179.233 177.300 0.092 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 -1.214 118.719 119.914 0.031 0.000 3.129 263 V HA -0.002 4.118 4.120 -0.000 0.000 0.259 263 V C 1.426 177.475 176.094 -0.075 0.000 1.116 263 V CA 0.424 62.734 62.300 0.017 0.000 1.127 263 V CB -0.644 31.210 31.823 0.052 0.000 0.742 263 V HN 0.166 nan 8.190 nan 0.000 0.474 264 M N 0.620 120.075 119.600 -0.242 0.000 2.250 264 M HA 0.052 4.532 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 0.447 55.402 55.300 -0.576 0.000 1.161 264 M CB 0.335 32.458 32.600 -0.795 0.000 1.481 264 M HN 0.090 nan 8.290 nan 0.000 0.449 265 D N 3.541 123.561 120.400 -0.633 0.000 2.365 265 D HA 0.118 4.758 4.640 -0.000 0.000 0.237 265 D C 0.166 176.229 176.300 -0.396 0.000 1.190 265 D CA -0.015 53.741 54.000 -0.407 0.000 0.867 265 D CB 0.247 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 0.108 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 0.415 120.681 120.200 0.110 0.000 2.112 267 E HA -0.067 4.283 4.350 -0.000 0.000 0.190 267 E C 2.290 178.924 176.600 0.056 0.000 0.979 267 E CA 0.709 57.151 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 -0.126 120.390 120.500 0.027 0.000 2.092 268 R HA -0.090 4.250 4.340 -0.000 0.000 0.231 268 R C 0.862 177.220 176.300 0.096 0.000 1.119 268 R CA 0.430 56.543 56.100 0.022 0.000 0.970 268 R CB -0.193 30.078 30.300 -0.050 0.000 0.864 268 R HN 0.074 nan 8.270 nan 0.000 0.440 269 Y N 2.244 122.506 120.300 -0.063 0.000 2.530 269 Y HA 0.065 4.614 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 -0.723 57.361 58.100 -0.027 0.000 1.727 269 Y CB -0.283 38.109 38.460 -0.114 0.000 1.613 269 Y HN -0.161 nan 8.280 nan 0.000 0.464 270 R N 0.891 121.583 120.500 0.320 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 1.098 57.316 56.100 0.196 0.000 0.986 270 R CB 0.302 30.705 30.300 0.171 0.000 0.888 270 R HN 0.518 nan 8.270 nan 0.000 0.444 271 T N -1.962 112.781 114.554 0.316 0.000 2.883 271 T HA 0.303 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 0.265 0.000 1.007 271 T CB 1.793 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 1.894 122.582 120.500 0.313 0.000 2.156 272 R HA 0.283 4.623 4.340 -0.000 0.000 0.207 272 R C 0.593 177.015 176.300 0.204 0.000 1.040 272 R CA 0.287 56.577 56.100 0.317 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 3.649 124.308 120.570 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 -0.063 61.297 61.300 0.099 0.000 1.369 273 I CB 0.316 38.357 38.000 0.068 0.000 1.410 273 I HN 0.116 nan 8.210 nan 0.000 0.523 274 I N 6.579 127.141 120.570 -0.013 0.000 2.342 274 I HA 0.250 4.420 4.170 -0.000 0.000 0.291 274 I C 0.797 176.892 176.117 -0.037 0.000 1.010 274 I CA -0.452 60.786 61.300 -0.102 0.000 1.308 274 I CB 0.546 38.299 38.000 -0.412 0.000 1.400 274 I HN 0.442 nan 8.210 nan 0.000 0.488 275 E N 5.117 125.300 120.200 -0.029 0.000 2.254 275 E HA 0.337 4.687 4.350 -0.000 0.000 0.261 275 E C -0.253 176.393 176.600 0.077 0.000 1.051 275 E CA -0.963 55.398 56.400 -0.065 0.000 0.902 275 E CB 1.078 30.593 29.700 -0.309 0.000 1.168 275 E HN 0.290 nan 8.360 nan 0.000 0.423 276 K N 0.654 121.083 120.400 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 0.438 56.769 56.287 0.073 0.000 1.059 276 K CB 0.170 32.697 32.500 0.045 0.000 0.901 276 K HN 0.689 nan 8.250 nan 0.000 0.475 277 G N 2.009 110.884 108.800 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 -1.827 173.141 174.900 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 -1.084 118.778 119.800 0.104 0.000 2.421 278 Q HA 0.780 5.120 4.340 -0.000 0.000 0.280 278 Q C -0.798 175.216 176.000 0.024 0.000 1.085 278 Q CA -0.957 54.895 55.803 0.081 0.000 0.807 278 Q CB 2.486 31.263 28.738 0.064 0.000 1.405 278 Q HN 0.730 nan 8.270 nan 0.000 0.419 279 M N 1.603 121.183 119.600 -0.034 0.000 2.300 279 M HA 0.400 4.880 4.480 -0.000 0.000 0.348 279 M C -1.258 174.854 176.300 -0.314 0.000 1.151 279 M CA -0.198 54.890 55.300 -0.353 0.000 1.046 279 M CB 1.588 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 4.732 124.682 120.200 -0.417 0.000 2.199 280 E HA 0.450 4.800 4.350 -0.000 0.000 0.269 280 E C -1.492 174.901 176.600 -0.344 0.000 0.899 280 E CA -0.724 55.512 56.400 -0.273 0.000 0.772 280 E CB 2.189 31.777 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 -0.233 0.000 2.257 281 L HA 0.443 4.783 4.340 -0.000 0.000 0.290 281 L C -0.257 176.543 176.870 -0.117 0.000 1.044 281 L CA -0.483 54.240 54.840 -0.194 0.000 0.810 281 L CB 0.244 42.232 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 -0.456 60.798 61.300 -0.078 0.000 1.260 282 I CB 0.848 38.791 38.000 -0.094 0.000 1.390 282 I HN 0.710 nan 8.210 nan 0.000 0.475 283 N N 5.660 124.348 118.700 -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 0.802 53.854 53.050 0.004 0.000 0.726 283 N CB -0.779 37.712 38.487 0.006 0.000 0.908 283 N HN 0.581 nan 8.380 nan 0.000 0.542 284 L N 0.050 121.289 121.223 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 1.043 116.799 115.700 0.093 0.000 2.421 285 S HA 0.106 4.576 4.470 -0.000 0.000 0.224 285 S C 0.453 175.094 174.600 0.069 0.000 1.035 285 S CA 0.276 58.514 58.200 0.064 0.000 0.953 285 S CB 0.329 63.562 63.200 0.055 0.000 0.810 285 S HN 0.631 nan 8.310 nan 0.000 0.497 286 K N -0.075 120.420 120.400 0.160 0.000 2.556 286 K HA 0.668 4.988 4.320 -0.000 0.000 0.274 286 K C -2.236 174.609 176.600 0.409 0.000 0.966 286 K CA -0.540 55.875 56.287 0.213 0.000 0.865 286 K CB 2.057 34.585 32.500 0.046 0.000 1.444 286 K HN 0.263 nan 8.250 nan 0.000 0.433 287 A N 2.316 125.401 122.820 0.440 0.000 2.520 287 A HA 0.538 4.858 4.320 -0.000 0.000 0.298 287 A C -1.739 176.151 177.584 0.509 0.000 1.051 287 A CA -0.660 51.618 52.037 0.401 0.000 0.690 287 A CB 1.616 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 1.150 121.513 120.200 0.273 0.000 2.255 288 E HA 0.503 4.853 4.350 -0.000 0.000 0.256 288 E C -1.848 174.773 176.600 0.034 0.000 0.887 288 E CA -0.015 56.541 56.400 0.261 0.000 0.782 288 E CB 1.746 31.555 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 0.178 0.000 2.522 289 F HA 0.445 4.972 4.527 -0.000 0.000 0.324 289 F C 0.326 176.178 175.800 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 4.550 125.057 120.400 0.178 0.000 2.559 290 K HA 0.453 4.773 4.320 -0.000 0.000 0.249 290 K C -1.012 175.548 176.600 -0.067 0.000 0.958 290 K CA -0.237 56.016 56.287 -0.057 0.000 0.901 290 K CB 2.130 34.527 32.500 -0.172 0.000 1.124 290 K HN 0.609 nan 8.250 nan 0.000 0.437 291 I N 4.335 124.865 120.570 -0.066 0.000 2.336 291 I HA 0.163 4.333 4.170 -0.000 0.000 0.292 291 I C 0.312 176.413 176.117 -0.025 0.000 0.991 291 I CA -0.500 60.813 61.300 0.021 0.000 1.227 291 I CB 0.925 38.978 38.000 0.088 0.000 1.366 291 I HN 0.295 nan 8.210 nan 0.000 0.466 292 K N 7.561 127.995 120.400 0.056 0.000 2.235 292 K HA 0.611 4.931 4.320 -0.000 0.000 0.266 292 K C -0.835 176.021 176.600 0.427 0.000 0.980 292 K CA -0.851 55.579 56.287 0.239 0.000 0.849 292 K CB 2.338 34.945 32.500 0.177 0.000 1.098 292 K HN 0.534 nan 8.250 nan 0.000 0.445 293 R N 2.463 123.306 120.500 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 -0.655 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 0.677 nan 8.270 nan 0.000 0.442 294 K N 2.065 122.510 120.400 0.076 0.000 2.237 294 K HA 0.468 4.788 4.320 -0.000 0.000 0.270 294 K C -1.244 175.387 176.600 0.051 0.000 1.015 294 K CA -0.085 56.158 56.287 -0.073 0.000 0.949 294 K CB 1.248 33.446 32.500 -0.504 0.000 0.976 294 K HN 0.653 nan 8.250 nan 0.000 0.472 295 A N 3.486 126.372 122.820 0.111 0.000 2.414 295 A HA 0.208 4.528 4.320 -0.000 0.000 0.286 295 A C -0.047 177.635 177.584 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 0.958 121.441 120.400 0.139 0.000 2.084 296 D HA -0.064 4.576 4.640 -0.000 0.000 0.194 296 D C -0.192 176.292 176.300 0.306 0.000 0.990 296 D CA 2.072 56.171 54.000 0.165 0.000 0.826 296 D CB 0.190 41.063 40.800 0.122 0.000 0.971 296 D HN 0.479 nan 8.370 nan 0.000 0.453 297 F N 0.633 120.675 119.950 0.154 0.000 2.529 297 F HA 0.404 4.931 4.527 -0.000 0.000 0.320 297 F C -0.640 175.190 175.800 0.050 0.000 1.118 297 F CA -0.588 57.517 58.000 0.174 0.000 0.915 297 F CB 1.533 40.595 39.000 0.104 0.000 1.161 297 F HN -0.380 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 61.770 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