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 2x53_1_V DATA FIRST_RESID 1 DATA SEQUENCE GVRQYKIHTN 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 G HA2 0.000 nan 3.960 nan 0.000 0.244 1 G HA3 0.000 3.960 3.960 -0.000 0.000 0.244 1 G C 0.000 174.841 174.900 -0.098 0.000 0.946 1 G CA 0.000 45.049 45.100 -0.085 0.000 0.502 2 V N 3.978 123.846 119.914 -0.077 0.000 3.133 2 V HA 0.531 4.651 4.120 -0.000 0.000 0.305 2 V C 0.946 176.970 176.094 -0.117 0.000 1.084 2 V CA -0.730 61.530 62.300 -0.067 0.000 1.089 2 V CB 1.282 33.093 31.823 -0.020 0.000 1.073 2 V HN 0.792 nan 8.190 nan 0.000 0.477 3 R N 2.699 123.126 120.500 -0.122 0.000 2.615 3 R HA 0.301 4.640 4.340 -0.000 0.000 0.270 3 R C -0.942 175.247 176.300 -0.185 0.000 1.081 3 R CA -0.209 55.764 56.100 -0.212 0.000 1.154 3 R CB 0.578 30.759 30.300 -0.198 0.000 1.063 3 R HN 0.751 nan 8.270 nan 0.000 0.519 4 Q N 2.326 121.973 119.800 -0.255 0.000 2.321 4 Q HA 0.306 4.646 4.340 -0.000 0.000 0.270 4 Q C -1.370 174.528 176.000 -0.170 0.000 1.032 4 Q CA -0.645 55.063 55.803 -0.159 0.000 0.784 4 Q CB 2.028 30.701 28.738 -0.109 0.000 1.264 4 Q HN 0.554 nan 8.270 nan 0.000 0.448 5 Y N 0.970 121.308 120.300 0.063 0.000 2.335 5 Y HA 0.427 4.977 4.550 -0.000 0.000 0.338 5 Y C -0.094 175.785 175.900 -0.036 0.000 0.977 5 Y CA -0.531 57.605 58.100 0.059 0.000 1.114 5 Y CB 1.707 40.189 38.460 0.036 0.000 1.182 5 Y HN 0.279 nan 8.280 nan 0.000 0.463 6 K N 3.960 124.456 120.400 0.159 0.000 2.578 6 K HA 0.438 4.757 4.320 -0.000 0.000 0.250 6 K C -1.385 175.236 176.600 0.035 0.000 0.955 6 K CA -0.525 55.778 56.287 0.027 0.000 0.825 6 K CB 1.720 34.221 32.500 0.001 0.000 1.151 6 K HN 0.460 nan 8.250 nan 0.000 0.432 7 I N 3.854 124.404 120.570 -0.034 0.000 2.441 7 I HA 0.131 4.301 4.170 -0.000 0.000 0.287 7 I C 0.106 176.215 176.117 -0.012 0.000 1.049 7 I CA -0.133 61.183 61.300 0.026 0.000 1.381 7 I CB 0.584 38.581 38.000 -0.005 0.000 1.409 7 I HN 0.564 nan 8.210 nan 0.000 0.523 8 H N 4.782 123.907 119.070 0.092 0.000 2.505 8 H HA 0.183 4.739 4.556 -0.000 0.000 0.338 8 H C 0.963 176.294 175.328 0.005 0.000 1.057 8 H CA -0.265 55.824 56.048 0.068 0.000 1.202 8 H CB 1.843 31.629 29.762 0.041 0.000 1.466 8 H HN 0.622 nan 8.280 nan 0.000 0.499 9 T N 0.393 115.013 114.554 0.110 0.000 2.701 9 T HA -0.181 4.169 4.350 -0.000 0.000 0.263 9 T C 0.824 175.477 174.700 -0.079 0.000 1.040 9 T CA 0.934 63.044 62.100 0.016 0.000 1.147 9 T CB 0.034 68.930 68.868 0.048 0.000 0.865 9 T HN 0.446 nan 8.240 nan 0.000 0.426 10 N N 0.265 118.935 118.700 -0.051 0.000 2.581 10 N HA 0.359 5.099 4.740 -0.000 0.000 0.279 10 N C -1.263 174.190 175.510 -0.094 0.000 1.124 10 N CA -0.490 52.484 53.050 -0.126 0.000 0.833 10 N CB 0.870 39.288 38.487 -0.114 0.000 1.338 10 N HN 0.403 nan 8.380 nan 0.000 0.533 11 L N 2.392 123.519 121.223 -0.159 0.000 2.453 11 L HA 0.241 4.581 4.340 -0.000 0.000 0.261 11 L C 0.303 177.014 176.870 -0.264 0.000 1.179 11 L CA 0.682 55.357 54.840 -0.275 0.000 0.813 11 L CB 0.495 42.266 42.059 -0.479 0.000 1.110 11 L HN 0.958 nan 8.230 nan 0.000 0.466 12 D N -0.271 119.955 120.400 -0.290 0.000 3.046 12 D HA -0.137 4.502 4.640 -0.000 0.000 0.210 12 D C -0.263 176.003 176.300 -0.056 0.000 1.124 12 D CA 1.135 55.051 54.000 -0.139 0.000 0.986 12 D CB -1.704 39.035 40.800 -0.101 0.000 1.118 12 D HN 0.779 nan 8.370 nan 0.000 0.416 13 G N -2.069 106.691 108.800 -0.066 0.000 2.519 13 G HA2 0.522 4.482 3.960 -0.000 0.000 0.307 13 G HA3 0.522 4.482 3.960 -0.000 0.000 0.307 13 G C 1.007 175.889 174.900 -0.029 0.000 1.266 13 G CA -0.011 45.064 45.100 -0.041 0.000 0.970 13 G HN 0.423 nan 8.290 nan 0.000 0.481 14 T N -1.753 112.785 114.554 -0.027 0.000 2.833 14 T HA -0.155 4.195 4.350 -0.000 0.000 0.269 14 T C 1.209 175.902 174.700 -0.012 0.000 1.054 14 T CA 1.787 63.872 62.100 -0.025 0.000 1.135 14 T CB -0.266 68.581 68.868 -0.035 0.000 0.869 14 T HN 0.547 nan 8.240 nan 0.000 0.466 15 D N 0.728 121.124 120.400 -0.006 0.000 2.538 15 D HA 0.222 4.862 4.640 -0.000 0.000 0.234 15 D C -0.124 176.173 176.300 -0.004 0.000 1.191 15 D CA -0.593 53.406 54.000 -0.002 0.000 0.828 15 D CB -0.338 40.465 40.800 0.005 0.000 0.981 15 D HN 0.229 nan 8.370 nan 0.000 0.490 16 D N 1.213 121.612 120.400 -0.001 0.000 2.372 16 D HA 0.230 4.870 4.640 -0.000 0.000 0.243 16 D C -0.575 175.732 176.300 0.011 0.000 1.121 16 D CA -0.111 53.898 54.000 0.017 0.000 0.898 16 D CB 0.829 41.654 40.800 0.041 0.000 1.202 16 D HN 0.127 nan 8.370 nan 0.000 0.428 17 K N 2.364 122.776 120.400 0.021 0.000 2.565 17 K HA 0.443 4.763 4.320 -0.000 0.000 0.249 17 K C -1.787 174.803 176.600 -0.017 0.000 0.958 17 K CA -0.801 55.470 56.287 -0.026 0.000 0.806 17 K CB 1.364 33.856 32.500 -0.013 0.000 1.194 17 K HN 0.206 nan 8.250 nan 0.000 0.434 18 V N 3.573 123.414 119.914 -0.121 0.000 2.513 18 V HA 0.503 4.623 4.120 -0.000 0.000 0.299 18 V C -1.101 174.893 176.094 -0.167 0.000 1.035 18 V CA -0.773 61.431 62.300 -0.162 0.000 0.889 18 V CB 1.078 32.745 31.823 -0.261 0.000 0.988 18 V HN 0.685 nan 8.190 nan 0.000 0.440 19 W N 1.806 123.026 121.300 -0.134 0.000 2.475 19 W HA 0.462 5.122 4.660 -0.000 0.000 0.317 19 W C -0.037 176.398 176.519 -0.141 0.000 1.046 19 W CA -0.503 56.800 57.345 -0.069 0.000 1.215 19 W CB 1.123 30.643 29.460 0.101 0.000 1.335 19 W HN 0.458 nan 8.180 nan 0.000 0.471 20 D N 2.776 123.211 120.400 0.058 0.000 2.365 20 D HA 0.089 4.729 4.640 -0.000 0.000 0.237 20 D C 0.928 177.185 176.300 -0.072 0.000 1.190 20 D CA 0.034 54.023 54.000 -0.018 0.000 0.867 20 D CB 1.540 42.325 40.800 -0.024 0.000 1.050 20 D HN 0.334 nan 8.370 nan 0.000 0.491 21 V N 1.563 121.366 119.914 -0.185 0.000 3.623 21 V HA 0.060 4.179 4.120 -0.000 0.000 0.271 21 V C 1.492 177.468 176.094 -0.198 0.000 1.248 21 V CA 0.456 62.530 62.300 -0.377 0.000 1.156 21 V CB -0.054 31.175 31.823 -0.988 0.000 0.870 21 V HN 0.353 nan 8.190 nan 0.000 0.453 22 T N 0.746 115.264 114.554 -0.060 0.000 3.004 22 T HA 0.128 4.478 4.350 -0.000 0.000 0.243 22 T C 1.618 176.325 174.700 0.013 0.000 1.020 22 T CA 1.126 63.229 62.100 0.005 0.000 1.145 22 T CB -0.090 68.813 68.868 0.058 0.000 0.876 22 T HN 0.515 nan 8.240 nan 0.000 0.449 23 N N 0.478 119.182 118.700 0.007 0.000 2.332 23 N HA 0.177 4.916 4.740 -0.000 0.000 0.190 23 N C 1.177 176.707 175.510 0.034 0.000 1.117 23 N CA 0.081 53.142 53.050 0.019 0.000 0.883 23 N CB 0.561 39.050 38.487 0.003 0.000 1.089 23 N HN 0.310 nan 8.380 nan 0.000 0.480 24 G N 1.298 110.117 108.800 0.032 0.000 2.529 24 G HA2 0.013 3.973 3.960 -0.000 0.000 0.277 24 G HA3 0.013 3.973 3.960 -0.000 0.000 0.277 24 G C 1.031 176.012 174.900 0.135 0.000 1.383 24 G CA -0.158 44.974 45.100 0.054 0.000 1.050 24 G HN -0.066 nan 8.290 nan 0.000 0.526 25 K N -1.338 119.141 120.400 0.131 0.000 2.148 25 K HA -0.024 4.295 4.320 -0.000 0.000 0.204 25 K C 0.848 177.504 176.600 0.095 0.000 1.050 25 K CA 0.455 56.853 56.287 0.184 0.000 0.942 25 K CB -0.211 32.366 32.500 0.129 0.000 0.724 25 K HN 0.150 nan 8.250 nan 0.000 0.446 26 V N 2.406 122.300 119.914 -0.033 0.000 2.357 26 V HA 0.272 4.391 4.120 -0.000 0.000 0.284 26 V C -0.877 175.004 176.094 -0.355 0.000 1.018 26 V CA -0.737 61.389 62.300 -0.290 0.000 0.841 26 V CB 0.853 32.380 31.823 -0.494 0.000 0.991 26 V HN 0.126 nan 8.190 nan 0.000 0.437 27 R N 5.663 125.982 120.500 -0.302 0.000 2.637 27 R HA 0.573 4.913 4.340 -0.000 0.000 0.291 27 R C -1.421 174.736 176.300 -0.238 0.000 0.963 27 R CA -0.684 55.232 56.100 -0.306 0.000 0.901 27 R CB 2.032 32.198 30.300 -0.223 0.000 1.160 27 R HN 0.549 nan 8.270 nan 0.000 0.457 28 F N 2.228 121.888 119.950 -0.483 0.000 2.408 28 F HA 0.407 4.933 4.527 -0.000 0.000 0.344 28 F C -0.252 175.351 175.800 -0.328 0.000 1.112 28 F CA -0.968 56.799 58.000 -0.388 0.000 1.096 28 F CB 0.690 39.259 39.000 -0.718 0.000 1.129 28 F HN 0.341 nan 8.300 nan 0.000 0.486 29 Y N -0.164 120.323 120.300 0.312 0.000 2.553 29 Y HA 0.303 4.853 4.550 -0.000 0.000 0.347 29 Y C -0.250 175.791 175.900 0.234 0.000 1.019 29 Y CA -1.556 56.706 58.100 0.270 0.000 1.032 29 Y CB 1.514 40.099 38.460 0.209 0.000 1.284 29 Y HN 0.537 nan 8.280 nan 0.000 0.466 30 Q N 1.618 121.651 119.800 0.388 0.000 2.443 30 Q HA -0.170 4.170 4.340 -0.000 0.000 0.362 30 Q C -2.542 173.514 176.000 0.093 0.000 1.423 30 Q CA -0.234 55.699 55.803 0.216 0.000 1.037 30 Q CB -0.991 27.837 28.738 0.149 0.000 1.208 30 Q HN 0.259 nan 8.270 nan 0.000 0.334 31 P HA -0.086 nan 4.420 nan 0.000 0.265 31 P C 0.770 177.949 177.300 -0.201 0.000 1.193 31 P CA 0.585 63.496 63.100 -0.315 0.000 0.765 31 P CB 1.310 32.856 31.700 -0.257 0.000 0.823 32 S N 2.788 118.320 115.700 -0.279 0.000 2.354 32 S HA -0.161 4.308 4.470 -0.000 0.000 0.219 32 S C 0.791 175.339 174.600 -0.087 0.000 1.035 32 S CA 1.067 59.177 58.200 -0.150 0.000 1.037 32 S CB -0.613 62.491 63.200 -0.160 0.000 0.956 32 S HN 0.606 nan 8.310 nan 0.000 0.428 33 N N -0.572 118.067 118.700 -0.102 0.000 2.425 33 N HA 0.460 5.200 4.740 -0.000 0.000 0.289 33 N C -0.625 174.882 175.510 -0.005 0.000 1.074 33 N CA -0.445 52.593 53.050 -0.019 0.000 0.905 33 N CB 1.661 40.148 38.487 -0.000 0.000 1.586 33 N HN 0.251 nan 8.380 nan 0.000 0.490 34 L N 1.104 122.381 121.223 0.089 0.000 2.766 34 L HA 0.469 4.809 4.340 -0.000 0.000 0.242 34 L C 1.548 178.577 176.870 0.264 0.000 1.136 34 L CA -0.145 54.798 54.840 0.173 0.000 0.933 34 L CB 0.262 42.439 42.059 0.198 0.000 1.241 34 L HN 0.563 nan 8.230 nan 0.000 0.522 35 G N 0.924 109.897 108.800 0.288 0.000 2.679 35 G HA2 0.484 4.444 3.960 -0.000 0.000 0.202 35 G HA3 0.484 4.444 3.960 -0.000 0.000 0.202 35 G C -0.607 174.478 174.900 0.308 0.000 1.566 35 G CA -0.073 45.303 45.100 0.460 0.000 1.074 35 G HN 0.041 nan 8.290 nan 0.000 0.564 36 L N -3.593 117.761 121.223 0.218 0.000 2.556 36 L HA 0.604 4.944 4.340 -0.000 0.000 0.257 36 L C -1.122 175.784 176.870 0.059 0.000 0.955 36 L CA -1.001 53.912 54.840 0.122 0.000 0.850 36 L CB 1.772 43.919 42.059 0.147 0.000 1.398 36 L HN 0.379 nan 8.230 nan 0.000 0.412 37 Q N 0.691 120.512 119.800 0.034 0.000 2.271 37 Q HA 0.783 5.123 4.340 -0.000 0.000 0.258 37 Q C -0.610 175.398 176.000 0.014 0.000 0.936 37 Q CA -0.270 55.543 55.803 0.018 0.000 0.909 37 Q CB 2.072 30.817 28.738 0.011 0.000 1.253 37 Q HN 0.719 nan 8.270 nan 0.000 0.440 38 S N 1.271 116.976 115.700 0.008 0.000 2.482 38 S HA 0.564 5.034 4.470 -0.000 0.000 0.303 38 S C -1.044 173.561 174.600 0.007 0.000 1.091 38 S CA -0.550 57.654 58.200 0.007 0.000 1.057 38 S CB 1.345 64.547 63.200 0.004 0.000 1.031 38 S HN 0.534 nan 8.310 nan 0.000 0.485 39 T N 3.907 118.467 114.554 0.009 0.000 2.893 39 T HA 0.366 4.716 4.350 -0.000 0.000 0.324 39 T C 0.516 175.226 174.700 0.016 0.000 1.082 39 T CA -0.698 61.410 62.100 0.013 0.000 0.983 39 T CB -0.238 68.637 68.868 0.013 0.000 1.005 39 T HN 0.695 nan 8.240 nan 0.000 0.475 40 N N 4.110 122.821 118.700 0.018 0.000 2.467 40 N HA -0.030 4.710 4.740 -0.000 0.000 0.184 40 N C -0.025 175.505 175.510 0.033 0.000 1.106 40 N CA -0.012 53.051 53.050 0.022 0.000 0.892 40 N CB 0.014 38.512 38.487 0.017 0.000 0.969 40 N HN 0.679 nan 8.380 nan 0.000 0.454 41 N N 0.915 119.640 118.700 0.041 0.000 2.738 41 N HA -0.180 4.560 4.740 -0.000 0.000 0.249 41 N C -0.680 174.885 175.510 0.092 0.000 1.047 41 N CA 0.590 53.676 53.050 0.060 0.000 0.707 41 N CB -1.815 36.699 38.487 0.044 0.000 0.937 41 N HN 0.411 nan 8.380 nan 0.000 0.545 42 I N 0.286 120.909 120.570 0.089 0.000 2.396 42 I HA 0.174 4.344 4.170 -0.000 0.000 0.289 42 I C 0.671 176.889 176.117 0.168 0.000 1.056 42 I CA -0.234 61.125 61.300 0.099 0.000 1.365 42 I CB 0.666 38.691 38.000 0.041 0.000 1.407 42 I HN 0.151 nan 8.210 nan 0.000 0.509 43 W N 7.825 129.124 121.300 -0.003 0.000 2.587 43 W HA 0.433 5.093 4.660 -0.000 0.000 0.324 43 W C -1.469 175.048 176.519 -0.002 0.000 1.040 43 W CA -0.717 56.626 57.345 -0.002 0.000 1.222 43 W CB 1.523 30.982 29.460 -0.002 0.000 1.381 43 W HN 0.517 nan 8.180 nan 0.000 0.483 44 Q N 3.732 122.972 119.800 -0.932 0.000 2.307 44 Q HA 0.260 4.600 4.340 -0.000 0.000 0.262 44 Q C -0.596 174.845 176.000 -0.931 0.000 0.961 44 Q CA -0.363 55.016 55.803 -0.707 0.000 0.882 44 Q CB 2.414 30.901 28.738 -0.418 0.000 1.264 44 Q HN 0.310 nan 8.270 nan 0.000 0.446 45 S N 2.615 118.063 115.700 -0.419 0.000 2.456 45 S HA 0.217 4.687 4.470 -0.000 0.000 0.316 45 S C -0.036 174.504 174.600 -0.100 0.000 1.089 45 S CA -0.399 57.707 58.200 -0.157 0.000 1.101 45 S CB 0.238 63.507 63.200 0.115 0.000 0.995 45 S HN 0.838 nan 8.310 nan 0.000 0.468 46 N N 3.513 122.160 118.700 -0.089 0.000 2.714 46 N HA -0.218 4.521 4.740 -0.000 0.000 0.252 46 N C 0.890 176.361 175.510 -0.066 0.000 1.014 46 N CA 1.722 54.737 53.050 -0.058 0.000 0.735 46 N CB -1.160 37.316 38.487 -0.018 0.000 0.924 46 N HN 1.310 nan 8.380 nan 0.000 0.540 47 G N -1.667 107.073 108.800 -0.100 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 0.280 175.132 174.900 -0.081 0.000 1.014 47 G CA 0.407 45.455 45.100 -0.086 0.000 0.619 47 G HN 0.542 nan 8.290 nan 0.000 0.525 48 I N 2.004 122.530 120.570 -0.072 0.000 2.474 48 I HA 0.551 4.720 4.170 -0.000 0.000 0.287 48 I C 1.091 177.164 176.117 -0.072 0.000 1.048 48 I CA 0.184 61.453 61.300 -0.052 0.000 1.383 48 I CB 1.440 39.426 38.000 -0.023 0.000 1.412 48 I HN 0.192 nan 8.210 nan 0.000 0.531 49 G N 5.402 114.171 108.800 -0.052 0.000 2.335 49 G HA2 0.588 4.547 3.960 -0.000 0.000 0.316 49 G HA3 0.588 4.547 3.960 -0.000 0.000 0.316 49 G C -0.854 174.044 174.900 -0.004 0.000 1.129 49 G CA -0.376 44.694 45.100 -0.050 0.000 0.899 49 G HN 0.385 nan 8.290 nan 0.000 0.448 50 V N 4.097 124.027 119.914 0.027 0.000 2.417 50 V HA 0.498 4.618 4.120 -0.000 0.000 0.291 50 V C 0.129 176.272 176.094 0.081 0.000 1.024 50 V CA -0.701 61.644 62.300 0.074 0.000 0.861 50 V CB 1.637 33.543 31.823 0.138 0.000 0.985 50 V HN 0.823 nan 8.190 nan 0.000 0.436 51 M N 3.847 123.482 119.600 0.058 0.000 2.227 51 M HA 0.613 5.092 4.480 -0.000 0.000 0.335 51 M C 0.741 177.070 176.300 0.049 0.000 1.053 51 M CA -0.234 55.096 55.300 0.051 0.000 0.973 51 M CB 1.587 34.205 32.600 0.030 0.000 1.623 51 M HN 0.793 nan 8.290 nan 0.000 0.434 52 G N 2.224 111.055 108.800 0.051 0.000 3.152 52 G HA2 0.305 4.265 3.960 -0.000 0.000 0.157 52 G HA3 0.305 4.265 3.960 -0.000 0.000 0.157 52 G C -0.477 174.439 174.900 0.026 0.000 1.786 52 G CA 0.122 45.245 45.100 0.038 0.000 1.055 52 G HN 0.700 nan 8.290 nan 0.000 0.528 53 T N -1.206 113.360 114.554 0.021 0.000 2.807 53 T HA 0.562 4.912 4.350 -0.000 0.000 0.279 53 T C -0.122 174.586 174.700 0.014 0.000 0.993 53 T CA -0.821 61.288 62.100 0.015 0.000 0.970 53 T CB 1.751 70.625 68.868 0.010 0.000 0.950 53 T HN 0.682 nan 8.240 nan 0.000 0.441 54 R N 1.756 122.263 120.500 0.012 0.000 2.248 54 R HA 0.389 4.729 4.340 -0.000 0.000 0.328 54 R C -0.931 175.374 176.300 0.009 0.000 1.067 54 R CA -0.531 55.575 56.100 0.011 0.000 0.924 54 R CB 0.006 30.311 30.300 0.010 0.000 1.013 54 R HN 0.624 nan 8.270 nan 0.000 0.454 55 S N 5.009 120.714 115.700 0.008 0.000 2.415 55 S HA 0.265 4.734 4.470 -0.000 0.000 0.313 55 S C 0.226 174.829 174.600 0.006 0.000 1.067 55 S CA -0.888 57.316 58.200 0.006 0.000 1.099 55 S CB 0.202 63.404 63.200 0.005 0.000 0.991 55 S HN 0.512 nan 8.310 nan 0.000 0.491 56 I N 3.512 124.085 120.570 0.006 0.000 2.421 56 I HA 0.103 4.273 4.170 -0.000 0.000 0.291 56 I C 0.613 176.732 176.117 0.004 0.000 1.089 56 I CA 0.550 61.856 61.300 0.010 0.000 1.354 56 I CB -0.003 38.007 38.000 0.018 0.000 1.413 56 I HN 0.474 nan 8.210 nan 0.000 0.513 57 T N 6.234 120.791 114.554 0.005 0.000 2.799 57 T HA 0.360 4.710 4.350 -0.000 0.000 0.286 57 T C -0.106 174.591 174.700 -0.005 0.000 0.973 57 T CA -0.794 61.305 62.100 -0.002 0.000 1.035 57 T CB 0.953 69.821 68.868 -0.000 0.000 0.932 57 T HN 0.336 nan 8.240 nan 0.000 0.469 58 Q N 3.434 123.222 119.800 -0.021 0.000 2.271 58 Q HA 0.419 4.758 4.340 -0.000 0.000 0.258 58 Q C -2.333 173.644 176.000 -0.038 0.000 0.936 58 Q CA -2.032 53.747 55.803 -0.040 0.000 0.909 58 Q CB 1.731 30.422 28.738 -0.079 0.000 1.253 58 Q HN 0.446 nan 8.270 nan 0.000 0.440 59 P HA 0.238 nan 4.420 nan 0.000 0.290 59 P C -0.750 176.520 177.300 -0.050 0.000 1.283 59 P CA -0.717 62.362 63.100 -0.035 0.000 0.869 59 P CB 1.094 32.780 31.700 -0.024 0.000 1.100 60 Q N 0.880 120.657 119.800 -0.039 0.000 2.286 60 Q HA 0.140 4.480 4.340 -0.000 0.000 0.290 60 Q C -0.024 175.931 176.000 -0.075 0.000 1.049 60 Q CA 0.394 56.178 55.803 -0.033 0.000 0.923 60 Q CB 0.018 28.740 28.738 -0.026 0.000 1.183 60 Q HN 0.400 nan 8.270 nan 0.000 0.383 61 I N 2.091 122.613 120.570 -0.079 0.000 2.342 61 I HA 0.168 4.338 4.170 -0.000 0.000 0.291 61 I C 0.267 176.232 176.117 -0.254 0.000 1.010 61 I CA -0.149 61.005 61.300 -0.244 0.000 1.308 61 I CB 0.912 38.694 38.000 -0.363 0.000 1.400 61 I HN 0.552 nan 8.210 nan 0.000 0.488 62 E N 6.513 126.500 120.200 -0.353 0.000 2.129 62 E HA 0.426 4.776 4.350 -0.000 0.000 0.268 62 E C -1.283 175.082 176.600 -0.392 0.000 0.900 62 E CA -0.538 55.706 56.400 -0.260 0.000 0.755 62 E CB 1.017 30.627 29.700 -0.151 0.000 1.117 62 E HN 0.346 nan 8.360 nan 0.000 0.410 63 F N 2.243 122.067 119.950 -0.210 0.000 2.377 63 F HA 0.401 4.928 4.527 -0.000 0.000 0.335 63 F C 0.856 176.563 175.800 -0.154 0.000 1.099 63 F CA -0.664 57.175 58.000 -0.268 0.000 1.072 63 F CB 0.872 39.462 39.000 -0.683 0.000 1.417 63 F HN 0.224 nan 8.300 nan 0.000 0.495 64 K N 1.835 122.339 120.400 0.172 0.000 2.606 64 K HA 0.298 4.618 4.320 -0.000 0.000 0.196 64 K C -1.257 175.449 176.600 0.178 0.000 1.048 64 K CA -0.672 55.709 56.287 0.158 0.000 1.017 64 K CB 0.564 33.190 32.500 0.210 0.000 1.413 64 K HN 0.419 nan 8.250 nan 0.000 0.568 65 L N 2.746 124.027 121.223 0.098 0.000 2.584 65 L HA -0.022 4.318 4.340 -0.000 0.000 0.272 65 L C -0.621 176.277 176.870 0.046 0.000 1.195 65 L CA 1.200 56.089 54.840 0.082 0.000 0.920 65 L CB 0.198 42.285 42.059 0.047 0.000 1.173 65 L HN 0.414 nan 8.230 nan 0.000 0.489 66 E N 2.043 122.220 120.200 -0.039 0.000 2.274 66 E HA 0.401 4.751 4.350 -0.000 0.000 0.269 66 E C -1.008 175.268 176.600 -0.539 0.000 0.891 66 E CA -0.460 55.843 56.400 -0.163 0.000 0.784 66 E CB 1.345 31.068 29.700 0.038 0.000 1.225 66 E HN 0.655 nan 8.360 nan 0.000 0.412 67 T N 0.002 114.269 114.554 -0.478 0.000 2.867 67 T HA 0.674 5.024 4.350 -0.000 0.000 0.282 67 T C -0.493 173.830 174.700 -0.629 0.000 1.000 67 T CA -0.650 61.153 62.100 -0.494 0.000 1.042 67 T CB 0.466 69.240 68.868 -0.157 0.000 0.973 67 T HN 0.187 nan 8.240 nan 0.000 0.465 68 F N 1.051 121.048 119.950 0.078 0.000 2.434 68 F HA 0.693 5.219 4.527 -0.000 0.000 0.355 68 F C 0.618 176.453 175.800 0.058 0.000 1.115 68 F CA -0.866 57.176 58.000 0.071 0.000 1.010 68 F CB 1.835 40.876 39.000 0.068 0.000 1.234 68 F HN 1.058 nan 8.300 nan 0.000 0.439 69 G N 1.947 110.853 108.800 0.176 0.000 2.701 69 G HA2 0.390 4.350 3.960 -0.000 0.000 0.300 69 G HA3 0.390 4.350 3.960 -0.000 0.000 0.300 69 G C 0.068 175.025 174.900 0.094 0.000 1.410 69 G CA -0.653 44.518 45.100 0.118 0.000 1.014 69 G HN 0.596 nan 8.290 nan 0.000 0.509 70 E N 0.173 120.421 120.200 0.079 0.000 2.171 70 E HA -0.092 4.258 4.350 -0.000 0.000 0.197 70 E C 1.387 178.015 176.600 0.047 0.000 0.997 70 E CA 1.527 57.963 56.400 0.059 0.000 0.810 70 E CB 0.047 29.777 29.700 0.049 0.000 0.738 70 E HN 0.510 nan 8.360 nan 0.000 0.467 71 S N -1.365 114.363 115.700 0.047 0.000 2.661 71 S HA 0.316 4.786 4.470 -0.000 0.000 0.285 71 S C 0.554 175.175 174.600 0.034 0.000 1.138 71 S CA -0.904 57.318 58.200 0.038 0.000 0.855 71 S CB 1.377 64.602 63.200 0.042 0.000 1.136 71 S HN 0.062 nan 8.310 nan 0.000 0.484 72 L N 0.775 122.011 121.223 0.022 0.000 2.083 72 L HA -0.085 4.255 4.340 -0.000 0.000 0.209 72 L C 2.819 179.785 176.870 0.160 0.000 1.083 72 L CA 1.827 56.674 54.840 0.013 0.000 0.752 72 L CB -0.356 41.718 42.059 0.024 0.000 0.899 72 L HN 1.001 nan 8.230 nan 0.000 0.433 73 E N -0.078 120.207 120.200 0.141 0.000 2.051 73 E HA -0.311 4.039 4.350 -0.000 0.000 0.192 73 E C 2.013 178.702 176.600 0.148 0.000 0.991 73 E CA 1.580 58.068 56.400 0.147 0.000 0.799 73 E CB 0.028 29.776 29.700 0.080 0.000 0.748 73 E HN 0.452 nan 8.360 nan 0.000 0.449 74 E N 0.016 120.280 120.200 0.107 0.000 2.051 74 E HA -0.196 4.154 4.350 -0.000 0.000 0.192 74 E C 1.901 178.566 176.600 0.107 0.000 0.991 74 E CA 1.284 57.742 56.400 0.096 0.000 0.799 74 E CB 0.047 29.793 29.700 0.076 0.000 0.748 74 E HN 0.283 nan 8.360 nan 0.000 0.449 75 N N -0.534 118.229 118.700 0.105 0.000 2.270 75 N HA -0.137 4.602 4.740 -0.000 0.000 0.181 75 N C 1.557 177.132 175.510 0.109 0.000 1.016 75 N CA 0.815 53.933 53.050 0.114 0.000 0.870 75 N CB -0.146 38.438 38.487 0.161 0.000 0.979 75 N HN 0.264 nan 8.380 nan 0.000 0.431 76 Y N 1.425 121.819 120.300 0.158 0.000 2.314 76 Y HA -0.102 4.448 4.550 -0.000 0.000 0.293 76 Y C 2.658 178.567 175.900 0.016 0.000 1.129 76 Y CA 0.993 59.155 58.100 0.104 0.000 1.201 76 Y CB -0.174 38.345 38.460 0.098 0.000 0.999 76 Y HN 0.020 nan 8.280 nan 0.000 0.541 77 Q N 0.182 120.097 119.800 0.192 0.000 2.230 77 Q HA -0.083 4.256 4.340 -0.000 0.000 0.202 77 Q C 1.910 177.977 176.000 0.112 0.000 0.963 77 Q CA 1.300 57.180 55.803 0.129 0.000 0.866 77 Q CB -0.382 28.424 28.738 0.112 0.000 0.931 77 Q HN 0.531 nan 8.270 nan 0.000 0.452 78 L N -0.927 120.344 121.223 0.080 0.000 2.072 78 L HA -0.094 4.246 4.340 -0.000 0.000 0.205 78 L C 2.170 179.027 176.870 -0.021 0.000 1.079 78 L CA 0.689 55.574 54.840 0.075 0.000 0.752 78 L CB -0.255 41.822 42.059 0.030 0.000 0.906 78 L HN 0.316 nan 8.230 nan 0.000 0.436 79 M N -0.521 118.976 119.600 -0.173 0.000 2.156 79 M HA -0.208 4.272 4.480 -0.000 0.000 0.264 79 M C 2.276 178.519 176.300 -0.095 0.000 1.067 79 M CA 1.563 56.705 55.300 -0.264 0.000 1.131 79 M CB -0.818 31.400 32.600 -0.636 0.000 1.368 79 M HN 0.158 nan 8.290 nan 0.000 0.416 80 K N 0.277 120.666 120.400 -0.018 0.000 2.057 80 K HA -0.189 4.131 4.320 -0.000 0.000 0.207 80 K C 1.338 177.961 176.600 0.038 0.000 1.049 80 K CA 1.649 57.950 56.287 0.024 0.000 0.931 80 K CB 0.124 32.658 32.500 0.058 0.000 0.714 80 K HN 0.153 nan 8.250 nan 0.000 0.440 81 D N 0.110 120.566 120.400 0.094 0.000 2.075 81 D HA -0.146 4.494 4.640 -0.000 0.000 0.196 81 D C 1.595 177.944 176.300 0.081 0.000 0.985 81 D CA 0.956 55.068 54.000 0.187 0.000 0.834 81 D CB -0.486 40.543 40.800 0.382 0.000 0.987 81 D HN 0.131 nan 8.370 nan 0.000 0.452 82 F N 1.398 121.135 119.950 -0.355 0.000 2.091 82 F HA -0.253 4.274 4.527 -0.000 0.000 0.299 82 F C 2.149 177.659 175.800 -0.485 0.000 1.103 82 F CA 1.227 58.674 58.000 -0.923 0.000 1.228 82 F CB -0.305 38.096 39.000 -0.998 0.000 0.984 82 F HN -0.180 nan 8.300 nan 0.000 0.477 83 V N 0.479 120.248 119.914 -0.241 0.000 2.270 83 V HA -0.312 3.808 4.120 -0.000 0.000 0.245 83 V C 2.132 178.110 176.094 -0.192 0.000 1.043 83 V CA 2.133 64.298 62.300 -0.225 0.000 1.014 83 V CB -0.972 30.788 31.823 -0.104 0.000 0.645 83 V HN 0.300 nan 8.190 nan 0.000 0.447 84 N N 0.622 119.257 118.700 -0.108 0.000 2.104 84 N HA -0.177 4.563 4.740 -0.000 0.000 0.190 84 N C 1.498 176.966 175.510 -0.069 0.000 1.024 84 N CA 1.668 54.683 53.050 -0.059 0.000 0.853 84 N CB -0.560 37.922 38.487 -0.008 0.000 1.008 84 N HN 0.467 nan 8.380 nan 0.000 0.424 85 D N 0.176 120.523 120.400 -0.088 0.000 2.178 85 D HA -0.047 4.593 4.640 -0.000 0.000 0.201 85 D C 1.927 178.139 176.300 -0.146 0.000 0.980 85 D CA 0.546 54.513 54.000 -0.055 0.000 0.842 85 D CB -0.134 40.726 40.800 0.100 0.000 0.948 85 D HN 0.333 nan 8.370 nan 0.000 0.472 86 I N -0.045 120.357 120.570 -0.279 0.000 2.333 86 I HA -0.156 4.014 4.170 -0.000 0.000 0.246 86 I C 2.113 178.173 176.117 -0.095 0.000 1.106 86 I CA 0.503 61.675 61.300 -0.213 0.000 1.411 86 I CB -0.001 37.828 38.000 -0.285 0.000 1.082 86 I HN -0.026 nan 8.210 nan 0.000 0.420 87 L N 0.346 121.514 121.223 -0.092 0.000 2.141 87 L HA -0.156 4.184 4.340 -0.000 0.000 0.209 87 L C 2.806 179.660 176.870 -0.026 0.000 1.094 87 L CA 1.372 56.184 54.840 -0.046 0.000 0.763 87 L CB -0.699 41.332 42.059 -0.046 0.000 0.908 87 L HN 0.330 nan 8.230 nan 0.000 0.437 88 S N -0.823 114.859 115.700 -0.030 0.000 2.383 88 S HA -0.105 4.365 4.470 -0.000 0.000 0.229 88 S C 0.992 175.583 174.600 -0.016 0.000 1.030 88 S CA 0.846 59.037 58.200 -0.015 0.000 1.002 88 S CB -0.270 62.926 63.200 -0.006 0.000 0.829 88 S HN 0.185 nan 8.310 nan 0.000 0.467 89 K N 1.994 122.375 120.400 -0.032 0.000 2.130 89 K HA 0.259 4.579 4.320 -0.000 0.000 0.268 89 K C 1.024 177.618 176.600 -0.010 0.000 0.983 89 K CA -0.375 55.881 56.287 -0.051 0.000 0.893 89 K CB 1.536 33.962 32.500 -0.123 0.000 1.066 89 K HN 0.499 nan 8.250 nan 0.000 0.450 90 K N 1.328 121.754 120.400 0.042 0.000 2.209 90 K HA -0.108 4.212 4.320 -0.000 0.000 0.204 90 K C 0.321 177.071 176.600 0.250 0.000 1.048 90 K CA 1.175 57.546 56.287 0.139 0.000 0.940 90 K CB -0.361 32.245 32.500 0.176 0.000 0.729 90 K HN 0.493 nan 8.250 nan 0.000 0.451 91 F N -1.893 118.077 119.950 0.034 0.000 2.641 91 F HA 0.603 5.129 4.527 -0.000 0.000 0.308 91 F C -1.537 174.297 175.800 0.058 0.000 1.105 91 F CA -1.504 56.528 58.000 0.054 0.000 0.964 91 F CB 1.572 40.603 39.000 0.051 0.000 1.294 91 F HN -0.336 nan 8.300 nan 0.000 0.442 92 V N 1.958 121.932 119.914 0.101 0.000 2.540 92 V HA 0.476 4.596 4.120 -0.000 0.000 0.302 92 V C -0.458 175.699 176.094 0.105 0.000 1.035 92 V CA -0.550 61.751 62.300 0.002 0.000 0.873 92 V CB 2.166 33.993 31.823 0.007 0.000 0.992 92 V HN 0.948 nan 8.190 nan 0.000 0.428 93 T N 6.309 120.928 114.554 0.110 0.000 2.728 93 T HA 0.415 4.765 4.350 -0.000 0.000 0.296 93 T C -0.340 174.522 174.700 0.269 0.000 0.940 93 T CA -0.055 62.175 62.100 0.216 0.000 1.013 93 T CB 0.653 69.638 68.868 0.195 0.000 0.912 93 T HN 0.428 nan 8.240 nan 0.000 0.484 94 L N 3.981 125.346 121.223 0.237 0.000 2.265 94 L HA 0.433 4.773 4.340 -0.000 0.000 0.288 94 L C 0.238 177.351 176.870 0.405 0.000 1.058 94 L CA -0.269 54.732 54.840 0.268 0.000 0.809 94 L CB 0.702 42.848 42.059 0.145 0.000 1.179 94 L HN 0.596 nan 8.230 nan 0.000 0.429 95 E N 4.090 124.538 120.200 0.414 0.000 2.200 95 E HA 0.126 4.476 4.350 -0.000 0.000 0.283 95 E C -1.797 174.941 176.600 0.229 0.000 1.015 95 E CA -0.678 55.842 56.400 0.200 0.000 0.819 95 E CB 0.794 30.641 29.700 0.244 0.000 1.081 95 E HN 0.628 nan 8.360 nan 0.000 0.397 96 Y N 4.190 124.439 120.300 -0.085 0.000 2.342 96 Y HA 0.273 4.823 4.550 -0.000 0.000 0.338 96 Y C -0.960 174.799 175.900 -0.235 0.000 0.965 96 Y CA -0.909 57.100 58.100 -0.152 0.000 1.159 96 Y CB 1.180 39.449 38.460 -0.318 0.000 1.157 96 Y HN 0.582 nan 8.280 nan 0.000 0.486 97 Q N 4.177 123.769 119.800 -0.347 0.000 2.356 97 Q HA 0.680 5.020 4.340 -0.000 0.000 0.270 97 Q C -1.096 174.493 176.000 -0.686 0.000 1.058 97 Q CA -0.599 54.923 55.803 -0.468 0.000 0.802 97 Q CB 1.995 30.570 28.738 -0.272 0.000 1.303 97 Q HN 0.845 nan 8.270 nan 0.000 0.444 98 T N -1.275 112.752 114.554 -0.878 0.000 2.696 98 T HA 0.313 4.663 4.350 -0.000 0.000 0.291 98 T C 0.482 174.812 174.700 -0.617 0.000 1.095 98 T CA -0.658 60.931 62.100 -0.852 0.000 1.026 98 T CB 0.980 69.062 68.868 -1.311 0.000 1.390 98 T HN 0.605 nan 8.240 nan 0.000 0.513 99 E N 0.040 119.964 120.200 -0.459 0.000 2.118 99 E HA -0.091 4.259 4.350 -0.000 0.000 0.195 99 E C 1.850 178.279 176.600 -0.284 0.000 0.992 99 E CA 1.859 58.081 56.400 -0.297 0.000 0.804 99 E CB -0.493 29.081 29.700 -0.210 0.000 0.741 99 E HN 0.720 nan 8.360 nan 0.000 0.458 100 I N -2.023 118.321 120.570 -0.376 0.000 3.035 100 I HA 0.136 4.305 4.170 -0.000 0.000 0.271 100 I C 0.487 176.512 176.117 -0.153 0.000 1.190 100 I CA -0.120 61.047 61.300 -0.222 0.000 1.472 100 I CB 0.188 38.132 38.000 -0.092 0.000 1.116 100 I HN -0.118 nan 8.210 nan 0.000 0.443 101 F N 0.082 119.898 119.950 -0.223 0.000 2.643 101 F HA 0.631 5.158 4.527 -0.000 0.000 0.314 101 F C -0.486 175.139 175.800 -0.293 0.000 1.096 101 F CA -1.274 56.586 58.000 -0.234 0.000 0.953 101 F CB 1.224 40.065 39.000 -0.265 0.000 1.345 101 F HN -0.173 nan 8.300 nan 0.000 0.468 102 Q N 2.739 122.583 119.800 0.072 0.000 3.300 102 Q HA 0.475 4.815 4.340 -0.000 0.000 0.271 102 Q C -1.243 174.654 176.000 -0.172 0.000 0.926 102 Q CA -0.558 55.189 55.803 -0.094 0.000 0.788 102 Q CB 1.414 30.099 28.738 -0.087 0.000 1.385 102 Q HN 0.796 nan 8.270 nan 0.000 0.424 103 V N -0.818 118.999 119.914 -0.161 0.000 3.214 103 V HA 0.567 4.687 4.120 -0.000 0.000 0.306 103 V C -0.714 175.196 176.094 -0.307 0.000 1.078 103 V CA -0.282 61.918 62.300 -0.167 0.000 1.077 103 V CB 0.539 32.230 31.823 -0.219 0.000 1.121 103 V HN 0.370 nan 8.190 nan 0.000 0.468 104 Y N -0.057 120.247 120.300 0.007 0.000 2.524 104 Y HA 0.800 5.350 4.550 -0.000 0.000 0.347 104 Y C 0.155 176.028 175.900 -0.045 0.000 1.005 104 Y CA -0.318 57.707 58.100 -0.125 0.000 1.025 104 Y CB 2.292 40.355 38.460 -0.662 0.000 1.275 104 Y HN 1.037 nan 8.280 nan 0.000 0.460 105 A N 1.713 124.717 122.820 0.307 0.000 2.356 105 A HA 0.575 4.895 4.320 -0.000 0.000 0.310 105 A C -1.534 176.219 177.584 0.281 0.000 1.075 105 A CA -0.878 51.274 52.037 0.192 0.000 0.746 105 A CB 0.754 19.656 19.000 -0.163 0.000 1.221 105 A HN 0.668 nan 8.150 nan 0.000 0.443 106 D N 2.508 123.130 120.400 0.370 0.000 2.316 106 D HA 0.463 5.103 4.640 -0.000 0.000 0.245 106 D C -0.313 176.119 176.300 0.220 0.000 1.171 106 D CA 0.585 54.808 54.000 0.372 0.000 0.856 106 D CB 1.053 42.046 40.800 0.321 0.000 1.090 106 D HN 0.424 nan 8.370 nan 0.000 0.476 107 L N 0.878 122.232 121.223 0.219 0.000 2.323 107 L HA 0.788 5.128 4.340 -0.000 0.000 0.265 107 L C -0.041 177.000 176.870 0.284 0.000 1.012 107 L CA -1.180 53.757 54.840 0.162 0.000 0.820 107 L CB 1.886 43.891 42.059 -0.090 0.000 1.334 107 L HN 0.265 nan 8.230 nan 0.000 0.427 108 A N 2.053 125.064 122.820 0.319 0.000 2.371 108 A HA 0.526 4.846 4.320 -0.000 0.000 0.311 108 A C -0.870 176.900 177.584 0.309 0.000 1.068 108 A CA -0.522 51.685 52.037 0.283 0.000 0.744 108 A CB 1.618 20.722 19.000 0.172 0.000 1.239 108 A HN 0.604 nan 8.150 nan 0.000 0.435 109 L N 3.013 124.351 121.223 0.191 0.000 2.530 109 L HA 0.255 4.595 4.340 -0.000 0.000 0.273 109 L C 1.074 177.902 176.870 -0.071 0.000 1.141 109 L CA 0.860 55.670 54.840 -0.050 0.000 0.905 109 L CB 0.686 42.684 42.059 -0.102 0.000 1.202 109 L HN 0.932 nan 8.230 nan 0.000 0.473 110 A N 4.712 127.452 122.820 -0.132 0.000 1.901 110 A HA 0.052 4.372 4.320 -0.000 0.000 0.210 110 A C 0.418 177.937 177.584 -0.108 0.000 1.208 110 A CA 0.678 52.665 52.037 -0.083 0.000 0.644 110 A CB 0.101 19.068 19.000 -0.055 0.000 0.863 110 A HN 0.785 nan 8.150 nan 0.000 0.454 111 D N -2.592 117.707 120.400 -0.168 0.000 2.836 111 D HA 0.432 5.071 4.640 -0.000 0.000 0.215 111 D C -1.670 174.526 176.300 -0.173 0.000 1.255 111 D CA -0.237 53.682 54.000 -0.135 0.000 0.822 111 D CB 1.973 42.716 40.800 -0.094 0.000 1.656 111 D HN 0.196 nan 8.370 nan 0.000 0.511 112 V N 2.609 122.448 119.914 -0.125 0.000 2.709 112 V HA 0.799 4.919 4.120 -0.000 0.000 0.308 112 V C -0.742 175.322 176.094 -0.050 0.000 1.062 112 V CA -0.079 62.159 62.300 -0.103 0.000 0.901 112 V CB 2.035 33.793 31.823 -0.108 0.000 1.003 112 V HN 0.819 nan 8.190 nan 0.000 0.425 113 T N 3.035 117.574 114.554 -0.025 0.000 2.855 113 T HA 0.660 5.010 4.350 -0.000 0.000 0.281 113 T C -0.755 173.979 174.700 0.057 0.000 1.007 113 T CA -0.763 61.343 62.100 0.010 0.000 1.009 113 T CB 1.672 70.543 68.868 0.006 0.000 0.983 113 T HN 0.739 nan 8.240 nan 0.000 0.455 114 K N 2.151 122.604 120.400 0.089 0.000 2.545 114 K HA 0.540 4.860 4.320 -0.000 0.000 0.252 114 K C -0.743 175.946 176.600 0.149 0.000 0.948 114 K CA -0.499 55.903 56.287 0.191 0.000 0.827 114 K CB 1.428 34.049 32.500 0.201 0.000 1.128 114 K HN 1.004 nan 8.250 nan 0.000 0.429 115 T N -0.412 114.209 114.554 0.111 0.000 2.907 115 T HA 0.357 4.707 4.350 -0.000 0.000 0.290 115 T C 0.257 174.761 174.700 -0.325 0.000 1.066 115 T CA -0.874 61.188 62.100 -0.063 0.000 1.012 115 T CB 1.574 70.385 68.868 -0.095 0.000 1.184 115 T HN 0.533 nan 8.240 nan 0.000 0.522 116 E N -0.011 119.936 120.200 -0.423 0.000 2.394 116 E HA 0.225 4.575 4.350 -0.000 0.000 0.191 116 E C 0.608 176.646 176.600 -0.937 0.000 1.044 116 E CA -0.475 55.436 56.400 -0.815 0.000 0.939 116 E CB -0.013 29.529 29.700 -0.263 0.000 1.089 116 E HN 0.805 nan 8.360 nan 0.000 0.456 117 G N 1.190 109.531 108.800 -0.765 0.000 2.977 117 G HA2 0.179 4.139 3.960 -0.000 0.000 0.306 117 G HA3 0.179 4.139 3.960 -0.000 0.000 0.306 117 G C -0.647 173.952 174.900 -0.500 0.000 0.885 117 G CA -0.294 44.523 45.100 -0.471 0.000 1.649 117 G HN 0.119 nan 8.290 nan 0.000 0.514 118 Y N 0.965 121.150 120.300 -0.192 0.000 2.310 118 Y HA 0.480 5.029 4.550 -0.000 0.000 0.326 118 Y C 1.438 177.259 175.900 -0.131 0.000 1.151 118 Y CA -0.423 57.534 58.100 -0.238 0.000 1.195 118 Y CB 1.744 40.024 38.460 -0.300 0.000 1.210 118 Y HN 0.428 nan 8.280 nan 0.000 0.483 119 G N 2.344 111.177 108.800 0.055 0.000 3.152 119 G HA2 0.170 4.130 3.960 -0.000 0.000 0.157 119 G HA3 0.170 4.130 3.960 -0.000 0.000 0.157 119 G C -0.511 174.416 174.900 0.044 0.000 1.786 119 G CA -0.632 44.492 45.100 0.040 0.000 1.055 119 G HN 0.406 nan 8.290 nan 0.000 0.528 120 K N 1.577 122.005 120.400 0.047 0.000 2.211 120 K HA 0.218 4.538 4.320 -0.000 0.000 0.275 120 K C -0.507 176.115 176.600 0.037 0.000 1.024 120 K CA -0.481 55.831 56.287 0.041 0.000 0.887 120 K CB 1.125 33.652 32.500 0.046 0.000 1.084 120 K HN 0.482 nan 8.250 nan 0.000 0.463 121 N N 1.287 119.999 118.700 0.020 0.000 2.747 121 N HA -0.167 4.572 4.740 -0.000 0.000 0.249 121 N C 0.185 175.674 175.510 -0.034 0.000 1.107 121 N CA 1.184 54.238 53.050 0.008 0.000 0.707 121 N CB -1.306 37.199 38.487 0.029 0.000 1.054 121 N HN 1.106 nan 8.380 nan 0.000 0.555 122 G N 0.405 109.157 108.800 -0.080 0.000 2.392 122 G HA2 -0.271 3.689 3.960 -0.000 0.000 0.290 122 G HA3 -0.271 3.689 3.960 -0.000 0.000 0.290 122 G C 0.223 174.973 174.900 -0.251 0.000 1.032 122 G CA 0.579 45.521 45.100 -0.263 0.000 1.269 122 G HN 0.949 nan 8.290 nan 0.000 0.511 123 T N -0.986 113.520 114.554 -0.081 0.000 2.749 123 T HA 0.662 5.011 4.350 -0.000 0.000 0.287 123 T C 0.256 174.965 174.700 0.014 0.000 0.970 123 T CA -0.859 61.241 62.100 0.000 0.000 0.980 123 T CB 1.291 70.196 68.868 0.061 0.000 0.924 123 T HN 0.299 nan 8.240 nan 0.000 0.456 124 F N 2.002 121.945 119.950 -0.011 0.000 2.459 124 F HA 0.433 4.960 4.527 -0.000 0.000 0.346 124 F C 1.321 177.099 175.800 -0.036 0.000 1.128 124 F CA -0.016 57.991 58.000 0.012 0.000 1.268 124 F CB 1.147 40.128 39.000 -0.032 0.000 1.161 124 F HN 0.644 nan 8.300 nan 0.000 0.583 125 S N 3.009 118.800 115.700 0.152 0.000 2.383 125 S HA 0.321 4.791 4.470 -0.000 0.000 0.196 125 S C -0.956 173.695 174.600 0.085 0.000 1.364 125 S CA -0.673 57.581 58.200 0.089 0.000 1.212 125 S CB -0.228 63.002 63.200 0.051 0.000 1.171 125 S HN 0.553 nan 8.310 nan 0.000 0.456 126 E N 2.064 122.323 120.200 0.097 0.000 2.355 126 E HA 0.490 4.840 4.350 -0.000 0.000 0.261 126 E C -0.938 175.687 176.600 0.042 0.000 0.943 126 E CA -0.922 55.522 56.400 0.072 0.000 0.806 126 E CB 1.276 31.035 29.700 0.097 0.000 1.286 126 E HN 0.450 nan 8.360 nan 0.000 0.424 127 K N 0.936 121.344 120.400 0.012 0.000 2.265 127 K HA 0.521 4.841 4.320 -0.000 0.000 0.267 127 K C -0.424 176.143 176.600 -0.055 0.000 0.994 127 K CA -0.411 55.867 56.287 -0.015 0.000 0.860 127 K CB 1.543 34.028 32.500 -0.024 0.000 1.099 127 K HN 0.365 nan 8.250 nan 0.000 0.448 128 I N 2.858 123.375 120.570 -0.087 0.000 2.354 128 I HA 0.209 4.379 4.170 -0.000 0.000 0.286 128 I C -0.952 175.025 176.117 -0.234 0.000 1.007 128 I CA -0.156 61.031 61.300 -0.187 0.000 1.167 128 I CB 1.117 39.013 38.000 -0.174 0.000 1.320 128 I HN 0.533 nan 8.210 nan 0.000 0.458 129 T N 7.093 121.477 114.554 -0.283 0.000 2.829 129 T HA 0.515 4.865 4.350 -0.000 0.000 0.282 129 T C -0.675 173.828 174.700 -0.329 0.000 0.990 129 T CA -0.141 61.834 62.100 -0.209 0.000 1.028 129 T CB 0.851 69.640 68.868 -0.131 0.000 0.951 129 T HN 0.265 nan 8.240 nan 0.000 0.460 130 F N 0.908 120.846 119.950 -0.019 0.000 2.546 130 F HA 0.390 4.916 4.527 -0.000 0.000 0.320 130 F C 0.371 176.165 175.800 -0.010 0.000 1.076 130 F CA -1.089 56.919 58.000 0.014 0.000 0.928 130 F CB 1.777 40.822 39.000 0.074 0.000 1.189 130 F HN 0.406 nan 8.300 nan 0.000 0.465 131 D N 2.850 123.377 120.400 0.213 0.000 2.177 131 D HA 0.314 4.954 4.640 -0.000 0.000 0.247 131 D C -0.203 176.157 176.300 0.101 0.000 1.063 131 D CA -0.140 53.924 54.000 0.108 0.000 0.867 131 D CB 1.853 42.696 40.800 0.071 0.000 1.168 131 D HN 0.137 nan 8.370 nan 0.000 0.445 132 I N 3.584 124.174 120.570 0.035 0.000 2.396 132 I HA 0.095 4.264 4.170 -0.000 0.000 0.289 132 I C 1.499 177.619 176.117 0.005 0.000 1.056 132 I CA 0.043 61.341 61.300 -0.004 0.000 1.365 132 I CB 0.827 38.788 38.000 -0.065 0.000 1.407 132 I HN 0.352 nan 8.210 nan 0.000 0.509 133 I N 4.346 124.928 120.570 0.019 0.000 2.522 133 I HA -0.005 4.165 4.170 -0.000 0.000 0.240 133 I C 0.549 176.675 176.117 0.016 0.000 1.078 133 I CA 1.076 62.377 61.300 0.002 0.000 1.422 133 I CB 0.157 38.138 38.000 -0.033 0.000 1.188 133 I HN 0.507 nan 8.210 nan 0.000 0.442 134 T N 2.128 116.719 114.554 0.062 0.000 2.937 134 T HA 0.250 4.600 4.350 -0.000 0.000 0.297 134 T C -0.568 174.174 174.700 0.069 0.000 0.991 134 T CA -0.640 61.518 62.100 0.097 0.000 0.990 134 T CB 1.944 70.949 68.868 0.229 0.000 0.991 134 T HN -0.015 nan 8.240 nan 0.000 0.440 135 K N 2.813 123.163 120.400 -0.083 0.000 2.211 135 K HA 0.298 4.617 4.320 -0.000 0.000 0.275 135 K C -0.820 175.678 176.600 -0.171 0.000 1.024 135 K CA -0.590 55.483 56.287 -0.358 0.000 0.887 135 K CB 0.631 32.802 32.500 -0.548 0.000 1.084 135 K HN 0.800 nan 8.250 nan 0.000 0.463 136 W N 3.526 124.899 121.300 0.122 0.000 3.091 136 W HA -0.283 4.377 4.660 -0.000 0.000 0.448 136 W C -0.621 176.007 176.519 0.183 0.000 1.848 136 W CA -0.114 57.278 57.345 0.078 0.000 0.462 136 W CB -1.581 27.865 29.460 -0.023 0.000 2.859 136 W HN 0.568 nan 8.180 nan 0.000 0.422 137 Y N 0.312 120.882 120.300 0.450 0.000 2.534 137 Y HA 0.793 5.342 4.550 -0.000 0.000 0.345 137 Y C -0.169 176.002 175.900 0.451 0.000 1.031 137 Y CA -1.491 56.843 58.100 0.391 0.000 1.022 137 Y CB 1.257 39.998 38.460 0.469 0.000 1.292 137 Y HN 0.245 nan 8.280 nan 0.000 0.459 138 T N 0.785 115.668 114.554 0.548 0.000 2.733 138 T HA 0.306 4.656 4.350 -0.000 0.000 0.294 138 T C -1.334 173.697 174.700 0.551 0.000 0.956 138 T CA -0.388 61.983 62.100 0.453 0.000 0.987 138 T CB 0.193 69.231 68.868 0.284 0.000 0.920 138 T HN 0.713 nan 8.240 nan 0.000 0.470 139 Y N 3.158 123.713 120.300 0.424 0.000 2.518 139 Y HA 0.456 5.006 4.550 -0.000 0.000 0.344 139 Y C 0.151 176.186 175.900 0.226 0.000 0.982 139 Y CA -0.625 57.643 58.100 0.281 0.000 1.234 139 Y CB 0.328 38.799 38.460 0.019 0.000 1.114 139 Y HN 0.796 nan 8.280 nan 0.000 0.515 140 E N 2.905 123.061 120.200 -0.073 0.000 2.359 140 E HA 0.217 4.567 4.350 -0.000 0.000 0.266 140 E C -1.256 175.273 176.600 -0.119 0.000 0.920 140 E CA -1.492 54.882 56.400 -0.043 0.000 0.788 140 E CB 1.344 31.083 29.700 0.065 0.000 1.279 140 E HN 0.384 nan 8.360 nan 0.000 0.438 141 N N 2.085 120.765 118.700 -0.034 0.000 2.422 141 N HA 0.142 4.881 4.740 -0.000 0.000 0.264 141 N C -1.312 174.235 175.510 0.062 0.000 1.063 141 N CA -0.184 52.871 53.050 0.009 0.000 0.959 141 N CB 0.543 39.046 38.487 0.027 0.000 1.087 141 N HN 0.356 nan 8.380 nan 0.000 0.483 142 L N 3.900 125.207 121.223 0.141 0.000 2.264 142 L HA 0.497 4.837 4.340 -0.000 0.000 0.289 142 L C -0.763 176.253 176.870 0.243 0.000 1.044 142 L CA -0.025 54.925 54.840 0.184 0.000 0.807 142 L CB 0.592 42.788 42.059 0.228 0.000 1.192 142 L HN 0.524 nan 8.230 nan 0.000 0.425 143 T N 4.212 118.790 114.554 0.040 0.000 2.906 143 T HA 0.429 4.779 4.350 -0.000 0.000 0.295 143 T C -0.207 174.187 174.700 -0.510 0.000 1.061 143 T CA -0.463 61.517 62.100 -0.201 0.000 1.000 143 T CB 1.521 70.253 68.868 -0.227 0.000 1.103 143 T HN 0.396 nan 8.240 nan 0.000 0.486 144 F N 0.341 119.571 119.950 -1.201 0.000 2.440 144 F HA 0.675 5.202 4.527 -0.000 0.000 0.323 144 F C -0.376 175.093 175.800 -0.552 0.000 1.192 144 F CA -0.836 56.438 58.000 -1.209 0.000 1.252 144 F CB -0.102 37.854 39.000 -1.740 0.000 1.214 144 F HN 0.358 nan 8.300 nan 0.000 0.578 145 D N 0.474 120.643 120.400 -0.386 0.000 2.350 145 D HA 0.442 5.081 4.640 -0.000 0.000 0.245 145 D C -1.188 175.042 176.300 -0.117 0.000 1.036 145 D CA -0.765 53.045 54.000 -0.317 0.000 0.848 145 D CB 1.761 42.453 40.800 -0.180 0.000 1.307 145 D HN 0.457 nan 8.370 nan 0.000 0.469 146 K N 1.129 121.450 120.400 -0.131 0.000 2.156 146 K HA 0.542 4.862 4.320 -0.000 0.000 0.254 146 K C -1.089 175.498 176.600 -0.022 0.000 0.950 146 K CA -0.625 55.660 56.287 -0.003 0.000 0.849 146 K CB 0.842 33.350 32.500 0.014 0.000 1.100 146 K HN 0.337 nan 8.250 nan 0.000 0.434 147 I N 3.494 124.064 120.570 0.000 0.000 2.378 147 I HA 0.332 4.501 4.170 -0.000 0.000 0.291 147 I C -0.309 175.800 176.117 -0.013 0.000 0.992 147 I CA -0.549 60.742 61.300 -0.014 0.000 1.154 147 I CB 1.335 39.325 38.000 -0.016 0.000 1.315 147 I HN 0.586 nan 8.210 nan 0.000 0.448 148 Q N 3.800 123.589 119.800 -0.018 0.000 2.309 148 Q HA 0.386 4.726 4.340 -0.000 0.000 0.264 148 Q C -0.547 175.442 176.000 -0.018 0.000 1.008 148 Q CA -0.998 54.798 55.803 -0.012 0.000 0.853 148 Q CB 2.271 31.005 28.738 -0.006 0.000 1.314 148 Q HN 0.403 nan 8.270 nan 0.000 0.448 149 N N 0.727 119.419 118.700 -0.012 0.000 2.492 149 N HA 0.093 4.833 4.740 -0.000 0.000 0.262 149 N C -0.143 175.381 175.510 0.023 0.000 1.202 149 N CA 0.278 53.313 53.050 -0.025 0.000 0.926 149 N CB 0.856 39.352 38.487 0.014 0.000 1.078 149 N HN 0.701 nan 8.380 nan 0.000 0.454 150 G N 1.471 110.280 108.800 0.015 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 -0.016 174.961 174.900 0.128 0.000 1.231 150 G CA -0.434 44.699 45.100 0.055 0.000 0.838 150 G HN 0.459 nan 8.290 nan 0.000 0.570 151 K N -0.160 120.295 120.400 0.092 0.000 2.355 151 K HA 0.214 4.534 4.320 -0.000 0.000 0.270 151 K C -0.109 176.548 176.600 0.096 0.000 1.003 151 K CA -0.348 55.991 56.287 0.088 0.000 0.957 151 K CB 1.304 33.831 32.500 0.045 0.000 0.939 151 K HN 0.166 nan 8.250 nan 0.000 0.482 152 V N 4.623 124.569 119.914 0.055 0.000 2.432 152 V HA 0.253 4.373 4.120 -0.000 0.000 0.271 152 V C 0.162 176.252 176.094 -0.006 0.000 1.046 152 V CA -0.366 61.937 62.300 0.006 0.000 0.945 152 V CB 0.208 31.968 31.823 -0.105 0.000 0.992 152 V HN 0.538 nan 8.190 nan 0.000 0.471 153 I N 3.594 124.162 120.570 -0.003 0.000 2.465 153 I HA 0.622 4.792 4.170 -0.000 0.000 0.291 153 I C 0.528 176.634 176.117 -0.018 0.000 1.014 153 I CA -0.771 60.525 61.300 -0.007 0.000 1.093 153 I CB 1.895 39.897 38.000 0.003 0.000 1.267 153 I HN 0.644 nan 8.210 nan 0.000 0.431 154 A N 4.231 127.040 122.820 -0.019 0.000 2.492 154 A HA 0.508 4.828 4.320 -0.000 0.000 0.254 154 A C 1.222 178.798 177.584 -0.013 0.000 1.091 154 A CA 0.816 52.841 52.037 -0.020 0.000 0.768 154 A CB -0.378 18.613 19.000 -0.015 0.000 1.028 154 A HN 1.270 nan 8.150 nan 0.000 0.498 155 G N 1.737 110.528 108.800 -0.016 0.000 2.336 155 G HA2 -0.315 3.644 3.960 -0.000 0.000 0.233 155 G HA3 -0.315 3.644 3.960 -0.000 0.000 0.233 155 G C 1.094 175.992 174.900 -0.003 0.000 1.053 155 G CA 0.763 45.860 45.100 -0.006 0.000 0.625 155 G HN 0.591 nan 8.290 nan 0.000 0.511 156 M N 0.676 120.272 119.600 -0.007 0.000 2.357 156 M HA 0.191 4.671 4.480 -0.000 0.000 0.266 156 M C 1.047 177.342 176.300 -0.010 0.000 1.095 156 M CA 0.971 56.268 55.300 -0.004 0.000 1.156 156 M CB 0.108 32.708 32.600 -0.000 0.000 1.365 156 M HN 0.222 nan 8.290 nan 0.000 0.447 157 S N 0.869 116.554 115.700 -0.024 0.000 2.617 157 S HA 0.220 4.689 4.470 -0.000 0.000 0.283 157 S C 0.004 174.521 174.600 -0.138 0.000 1.189 157 S CA -0.680 57.497 58.200 -0.037 0.000 1.036 157 S CB 1.632 64.829 63.200 -0.005 0.000 1.014 157 S HN 0.136 nan 8.310 nan 0.000 0.522 158 K N 2.671 122.940 120.400 -0.218 0.000 2.228 158 K HA 0.314 4.634 4.320 -0.000 0.000 0.284 158 K C -0.802 175.521 176.600 -0.462 0.000 1.088 158 K CA 0.027 55.989 56.287 -0.542 0.000 0.941 158 K CB -0.762 31.297 32.500 -0.736 0.000 1.158 158 K HN 0.565 nan 8.250 nan 0.000 0.438 159 I N 0.404 120.683 120.570 -0.485 0.000 2.913 159 I HA 0.297 4.467 4.170 -0.000 0.000 0.302 159 I C -1.424 174.478 176.117 -0.359 0.000 1.246 159 I CA -1.241 59.853 61.300 -0.343 0.000 1.010 159 I CB 1.398 39.298 38.000 -0.167 0.000 1.259 159 I HN 0.199 nan 8.210 nan 0.000 0.434 160 Y N 3.136 123.416 120.300 -0.034 0.000 2.804 160 Y HA 0.730 5.280 4.550 -0.000 0.000 0.330 160 Y C 0.827 176.726 175.900 -0.001 0.000 1.092 160 Y CA -0.351 57.762 58.100 0.022 0.000 1.315 160 Y CB 1.066 39.543 38.460 0.029 0.000 1.188 160 Y HN 0.830 nan 8.280 nan 0.000 0.512 161 G N -0.055 108.798 108.800 0.088 0.000 2.887 161 G HA2 0.606 4.566 3.960 -0.000 0.000 0.277 161 G HA3 0.606 4.566 3.960 -0.000 0.000 0.277 161 G C 0.430 175.356 174.900 0.042 0.000 1.346 161 G CA -0.278 44.851 45.100 0.047 0.000 1.058 161 G HN 0.871 nan 8.290 nan 0.000 0.535 162 G N -0.755 108.059 108.800 0.023 0.000 2.556 162 G HA2 -0.041 3.918 3.960 -0.000 0.000 0.283 162 G HA3 -0.041 3.918 3.960 -0.000 0.000 0.283 162 G C 0.756 175.668 174.900 0.020 0.000 1.177 162 G CA 1.314 46.424 45.100 0.017 0.000 0.978 162 G HN 2.081 nan 8.290 nan 0.000 0.554 163 T N -0.101 114.464 114.554 0.018 0.000 2.888 163 T HA 0.615 4.965 4.350 -0.000 0.000 0.301 163 T C 0.691 175.404 174.700 0.022 0.000 1.001 163 T CA 0.679 62.789 62.100 0.016 0.000 1.147 163 T CB 1.211 70.086 68.868 0.012 0.000 0.931 163 T HN 2.165 nan 8.240 nan 0.000 0.541 164 A N 4.851 127.680 122.820 0.015 0.000 2.498 164 A HA 0.466 4.786 4.320 -0.000 0.000 0.239 164 A C -0.887 176.702 177.584 0.009 0.000 1.068 164 A CA -1.199 50.845 52.037 0.012 0.000 0.766 164 A CB -0.533 18.470 19.000 0.004 0.000 1.003 164 A HN 0.853 nan 8.150 nan 0.000 0.497 165 P HA 0.427 nan 4.420 nan 0.000 0.211 165 P C 0.300 177.615 177.300 0.024 0.000 1.856 165 P CA 0.700 63.798 63.100 -0.004 0.000 0.962 165 P CB -0.300 31.381 31.700 -0.031 0.000 1.785 166 G N 1.376 110.217 108.800 0.070 0.000 2.730 166 G HA2 -0.034 3.926 3.960 -0.000 0.000 0.686 166 G HA3 -0.034 3.926 3.960 -0.000 0.000 0.686 166 G C -1.075 173.930 174.900 0.176 0.000 1.343 166 G CA -0.625 44.569 45.100 0.157 0.000 0.826 166 G HN 0.843 nan 8.290 nan 0.000 0.582 167 N N -1.540 117.264 118.700 0.174 0.000 2.521 167 N HA 0.601 5.341 4.740 -0.000 0.000 0.269 167 N C -0.958 174.586 175.510 0.057 0.000 1.079 167 N CA -0.690 52.416 53.050 0.094 0.000 0.980 167 N CB 1.255 39.760 38.487 0.030 0.000 1.667 167 N HN 1.659 nan 8.380 nan 0.000 0.498 168 Y N -0.175 120.048 120.300 -0.128 0.000 2.338 168 Y HA 0.626 5.176 4.550 -0.000 0.000 0.333 168 Y C -1.196 174.598 175.900 -0.178 0.000 0.968 168 Y CA -0.978 56.977 58.100 -0.242 0.000 1.123 168 Y CB 1.672 39.837 38.460 -0.493 0.000 1.165 168 Y HN 0.315 nan 8.280 nan 0.000 0.452 169 K N 4.299 124.656 120.400 -0.072 0.000 2.159 169 K HA 0.275 4.594 4.320 -0.000 0.000 0.266 169 K C -1.549 175.056 176.600 0.008 0.000 0.975 169 K CA -0.882 55.379 56.287 -0.044 0.000 0.865 169 K CB 1.653 34.157 32.500 0.008 0.000 1.087 169 K HN 0.757 nan 8.250 nan 0.000 0.446 170 Y N 2.643 122.969 120.300 0.044 0.000 2.486 170 Y HA 0.171 4.720 4.550 -0.000 0.000 0.348 170 Y C 0.551 176.480 175.900 0.048 0.000 1.000 170 Y CA -0.185 57.971 58.100 0.094 0.000 1.253 170 Y CB 0.089 38.596 38.460 0.077 0.000 1.140 170 Y HN 0.367 nan 8.280 nan 0.000 0.526 171 I N 1.891 122.555 120.570 0.157 0.000 3.573 171 I HA 0.442 4.612 4.170 -0.000 0.000 0.285 171 I C -0.455 175.710 176.117 0.081 0.000 1.203 171 I CA -1.537 59.819 61.300 0.093 0.000 1.033 171 I CB 1.086 39.119 38.000 0.055 0.000 1.348 171 I HN 0.162 nan 8.210 nan 0.000 0.525 172 K N 0.831 121.261 120.400 0.050 0.000 2.404 172 K HA 0.555 4.875 4.320 -0.000 0.000 0.257 172 K C 0.119 176.731 176.600 0.021 0.000 1.026 172 K CA 0.499 56.807 56.287 0.036 0.000 0.951 172 K CB 0.459 32.976 32.500 0.029 0.000 1.203 172 K HN 0.760 nan 8.250 nan 0.000 0.446 173 G N 1.741 110.549 108.800 0.013 0.000 2.490 173 G HA2 -0.395 3.565 3.960 -0.000 0.000 0.214 173 G HA3 -0.395 3.565 3.960 -0.000 0.000 0.214 173 G C 1.046 175.943 174.900 -0.004 0.000 1.151 173 G CA 0.543 45.644 45.100 0.002 0.000 0.684 173 G HN 0.617 nan 8.290 nan 0.000 0.518 174 T N -0.842 113.714 114.554 0.003 0.000 2.939 174 T HA 0.325 4.675 4.350 -0.000 0.000 0.254 174 T C 2.027 176.724 174.700 -0.005 0.000 1.041 174 T CA 1.709 63.809 62.100 -0.000 0.000 1.142 174 T CB -0.272 68.600 68.868 0.006 0.000 0.874 174 T HN 1.738 nan 8.240 nan 0.000 0.452 175 S N 1.931 117.637 115.700 0.009 0.000 4.080 175 S HA -0.284 4.186 4.470 -0.000 0.000 0.538 175 S C 0.193 174.808 174.600 0.025 0.000 0.923 175 S CA 1.825 60.036 58.200 0.019 0.000 3.397 175 S CB -1.469 61.736 63.200 0.007 0.000 2.351 175 S HN 1.069 nan 8.310 nan 0.000 0.498 176 Y N 1.003 121.207 120.300 -0.160 0.000 2.338 176 Y HA 0.685 5.235 4.550 -0.000 0.000 0.333 176 Y C -0.392 175.344 175.900 -0.273 0.000 0.968 176 Y CA -0.170 57.780 58.100 -0.249 0.000 1.123 176 Y CB 1.505 39.742 38.460 -0.370 0.000 1.165 176 Y HN 0.537 nan 8.280 nan 0.000 0.452 177 T N 1.624 116.104 114.554 -0.124 0.000 2.812 177 T HA 0.447 4.797 4.350 -0.000 0.000 0.282 177 T C -0.948 173.722 174.700 -0.051 0.000 0.990 177 T CA -0.679 61.347 62.100 -0.124 0.000 0.960 177 T CB 0.364 69.208 68.868 -0.041 0.000 0.948 177 T HN 0.565 nan 8.240 nan 0.000 0.438 178 Y N 3.270 123.600 120.300 0.050 0.000 2.717 178 Y HA 0.107 4.657 4.550 -0.000 0.000 0.330 178 Y C 1.770 177.697 175.900 0.046 0.000 1.217 178 Y CA -0.415 57.725 58.100 0.067 0.000 1.506 178 Y CB 0.078 38.545 38.460 0.011 0.000 1.268 178 Y HN 0.861 nan 8.280 nan 0.000 0.561 179 Y N 1.614 121.984 120.300 0.116 0.000 2.114 179 Y HA 0.176 4.726 4.550 -0.000 0.000 0.284 179 Y C 1.222 177.156 175.900 0.058 0.000 1.143 179 Y CA 0.935 59.070 58.100 0.057 0.000 1.135 179 Y CB -0.439 38.038 38.460 0.027 0.000 0.980 179 Y HN 0.581 nan 8.280 nan 0.000 0.499 180 G N -0.771 107.463 108.800 -0.943 0.000 2.562 180 G HA2 0.451 4.411 3.960 -0.000 0.000 0.190 180 G HA3 0.451 4.411 3.960 -0.000 0.000 0.190 180 G C -1.716 172.789 174.900 -0.658 0.000 1.196 180 G CA -0.753 43.924 45.100 -0.704 0.000 0.986 180 G HN 0.191 nan 8.290 nan 0.000 0.512 181 E N 0.156 120.077 120.200 -0.466 0.000 2.314 181 E HA 0.480 4.830 4.350 -0.000 0.000 0.272 181 E C -0.611 175.906 176.600 -0.137 0.000 0.884 181 E CA -0.692 55.555 56.400 -0.256 0.000 0.753 181 E CB 2.248 31.852 29.700 -0.160 0.000 1.213 181 E HN 0.631 nan 8.360 nan 0.000 0.432 182 S N 2.228 117.907 115.700 -0.035 0.000 2.515 182 S HA 0.074 4.543 4.470 -0.000 0.000 0.285 182 S C 0.196 174.801 174.600 0.009 0.000 1.265 182 S CA -0.207 58.015 58.200 0.038 0.000 1.079 182 S CB 0.382 63.617 63.200 0.058 0.000 0.877 182 S HN 0.743 nan 8.310 nan 0.000 0.493 183 D N 1.034 121.446 120.400 0.020 0.000 2.990 183 D HA -0.182 4.458 4.640 -0.000 0.000 0.245 183 D C -0.130 176.166 176.300 -0.008 0.000 1.120 183 D CA 0.542 54.548 54.000 0.009 0.000 0.838 183 D CB -1.390 39.415 40.800 0.009 0.000 1.000 183 D HN 0.635 nan 8.370 nan 0.000 0.420 184 I N 1.012 121.574 120.570 -0.013 0.000 3.111 184 I HA 0.016 4.186 4.170 -0.000 0.000 0.272 184 I C 1.665 177.779 176.117 -0.006 0.000 1.268 184 I CA 0.724 62.009 61.300 -0.025 0.000 1.467 184 I CB 0.006 37.980 38.000 -0.042 0.000 1.087 184 I HN 0.323 nan 8.210 nan 0.000 0.467 185 D N 0.405 120.808 120.400 0.005 0.000 2.350 185 D HA -0.178 4.462 4.640 -0.000 0.000 0.216 185 D C 2.329 178.635 176.300 0.010 0.000 0.968 185 D CA 0.778 54.787 54.000 0.014 0.000 0.894 185 D CB 0.069 40.879 40.800 0.017 0.000 0.909 185 D HN 0.451 nan 8.370 nan 0.000 0.520 186 R N -0.412 120.089 120.500 0.002 0.000 2.119 186 R HA -0.013 4.326 4.340 -0.000 0.000 0.222 186 R C 0.278 176.580 176.300 0.003 0.000 1.088 186 R CA 0.257 56.356 56.100 -0.002 0.000 0.984 186 R CB -0.319 29.978 30.300 -0.006 0.000 0.884 186 R HN 0.077 nan 8.270 nan 0.000 0.447 187 L N 3.344 124.570 121.223 0.005 0.000 2.361 187 L HA 0.186 4.526 4.340 -0.000 0.000 0.278 187 L C -0.164 176.727 176.870 0.035 0.000 1.113 187 L CA 0.444 55.291 54.840 0.012 0.000 0.849 187 L CB 0.872 42.931 42.059 -0.001 0.000 1.155 187 L HN 0.366 nan 8.230 nan 0.000 0.452 188 S N 4.512 120.243 115.700 0.052 0.000 2.572 188 S HA 0.677 5.147 4.470 -0.000 0.000 0.274 188 S C -0.660 174.002 174.600 0.103 0.000 1.150 188 S CA -1.031 57.224 58.200 0.092 0.000 0.944 188 S CB 2.677 65.914 63.200 0.062 0.000 1.071 188 S HN 0.618 nan 8.310 nan 0.000 0.479 189 R N 1.820 122.364 120.500 0.073 0.000 2.439 189 R HA 0.388 4.728 4.340 -0.000 0.000 0.310 189 R C -1.768 174.558 176.300 0.043 0.000 0.955 189 R CA -0.636 55.515 56.100 0.084 0.000 0.853 189 R CB 0.912 31.238 30.300 0.043 0.000 1.171 189 R HN 0.800 nan 8.270 nan 0.000 0.449 190 W N 4.148 125.451 121.300 0.005 0.000 2.085 190 W HA 0.178 4.838 4.660 -0.000 0.000 0.392 190 W C 0.052 176.545 176.519 -0.043 0.000 0.862 190 W CA -0.395 56.935 57.345 -0.025 0.000 1.542 190 W CB 0.362 29.743 29.460 -0.131 0.000 1.672 190 W HN 0.318 nan 8.180 nan 0.000 0.309 191 D N 2.217 122.681 120.400 0.106 0.000 2.425 191 D HA 0.137 4.777 4.640 -0.000 0.000 0.247 191 D C -0.429 175.922 176.300 0.084 0.000 1.147 191 D CA 0.237 54.283 54.000 0.076 0.000 0.879 191 D CB 0.820 41.638 40.800 0.031 0.000 1.179 191 D HN 0.203 nan 8.370 nan 0.000 0.456 192 I N 4.366 124.991 120.570 0.091 0.000 2.382 192 I HA 0.172 4.341 4.170 -0.000 0.000 0.285 192 I C 1.414 177.578 176.117 0.077 0.000 1.007 192 I CA -0.434 60.922 61.300 0.094 0.000 1.142 192 I CB 1.571 39.648 38.000 0.127 0.000 1.289 192 I HN 0.189 nan 8.210 nan 0.000 0.453 193 K N 3.632 124.071 120.400 0.064 0.000 2.276 193 K HA 0.221 4.541 4.320 -0.000 0.000 0.198 193 K C 0.163 176.795 176.600 0.052 0.000 1.052 193 K CA 0.479 56.798 56.287 0.052 0.000 0.984 193 K CB 0.565 33.089 32.500 0.041 0.000 0.836 193 K HN 0.496 nan 8.250 nan 0.000 0.490 194 E N 1.032 121.270 120.200 0.062 0.000 2.312 194 E HA 0.112 4.462 4.350 -0.000 0.000 0.267 194 E C -1.154 175.489 176.600 0.071 0.000 0.894 194 E CA -0.475 55.962 56.400 0.061 0.000 0.773 194 E CB 1.919 31.659 29.700 0.067 0.000 1.241 194 E HN 0.068 nan 8.360 nan 0.000 0.432 195 E N 2.199 122.435 120.200 0.061 0.000 2.415 195 E HA 0.110 4.460 4.350 -0.000 0.000 0.260 195 E C -0.415 176.255 176.600 0.116 0.000 1.016 195 E CA -0.175 56.265 56.400 0.066 0.000 0.924 195 E CB 0.120 29.844 29.700 0.039 0.000 0.961 195 E HN 0.343 nan 8.360 nan 0.000 0.459 196 I N 2.458 123.115 120.570 0.144 0.000 2.498 196 I HA 0.294 4.464 4.170 -0.000 0.000 0.301 196 I C 0.203 176.506 176.117 0.309 0.000 0.984 196 I CA -0.451 60.990 61.300 0.234 0.000 1.204 196 I CB 1.148 39.267 38.000 0.200 0.000 1.362 196 I HN 0.569 nan 8.210 nan 0.000 0.471 197 F N 2.771 122.785 119.950 0.106 0.000 2.694 197 F HA 0.519 5.046 4.527 -0.000 0.000 0.292 197 F C 0.469 176.326 175.800 0.095 0.000 1.121 197 F CA 0.355 58.404 58.000 0.081 0.000 1.352 197 F CB -0.165 38.860 39.000 0.041 0.000 1.107 197 F HN 0.697 nan 8.300 nan 0.000 0.597 198 S N 0.536 116.097 115.700 -0.231 0.000 2.567 198 S HA 0.682 5.152 4.470 -0.000 0.000 0.270 198 S C -1.235 173.415 174.600 0.084 0.000 1.152 198 S CA -0.759 57.300 58.200 -0.235 0.000 0.835 198 S CB 1.819 64.680 63.200 -0.565 0.000 1.115 198 S HN 0.599 nan 8.310 nan 0.000 0.459 199 F N -0.916 119.018 119.950 -0.026 0.000 2.654 199 F HA 0.763 5.290 4.527 -0.000 0.000 0.308 199 F C -0.930 174.915 175.800 0.075 0.000 1.108 199 F CA -1.153 56.900 58.000 0.088 0.000 0.957 199 F CB 1.943 41.079 39.000 0.226 0.000 1.309 199 F HN 0.692 nan 8.300 nan 0.000 0.446 200 M N 3.380 123.129 119.600 0.248 0.000 2.016 200 M HA 0.488 4.967 4.480 -0.000 0.000 0.315 200 M C -0.779 175.497 176.300 -0.040 0.000 0.930 200 M CA -0.076 55.268 55.300 0.073 0.000 0.899 200 M CB 0.463 33.130 32.600 0.112 0.000 1.401 200 M HN 1.046 nan 8.290 nan 0.000 0.386 201 G N 4.144 112.821 108.800 -0.206 0.000 2.367 201 G HA2 0.637 4.597 3.960 -0.000 0.000 0.314 201 G HA3 0.637 4.597 3.960 -0.000 0.000 0.314 201 G C -0.891 173.695 174.900 -0.522 0.000 1.130 201 G CA -0.495 44.090 45.100 -0.859 0.000 0.864 201 G HN 0.703 nan 8.290 nan 0.000 0.486 202 I N 2.145 122.400 120.570 -0.525 0.000 2.428 202 I HA 0.258 4.428 4.170 -0.000 0.000 0.279 202 I C -0.264 175.547 176.117 -0.511 0.000 1.040 202 I CA -0.185 60.861 61.300 -0.423 0.000 1.171 202 I CB 1.292 39.062 38.000 -0.384 0.000 1.312 202 I HN 0.179 nan 8.210 nan 0.000 0.470 203 L N 6.028 127.007 121.223 -0.407 0.000 2.289 203 L HA 0.473 4.812 4.340 -0.000 0.000 0.285 203 L C -0.997 175.675 176.870 -0.329 0.000 1.049 203 L CA -0.671 54.017 54.840 -0.253 0.000 0.804 203 L CB 0.304 42.322 42.059 -0.068 0.000 1.195 203 L HN 0.367 nan 8.230 nan 0.000 0.428 204 Y N 3.211 123.554 120.300 0.071 0.000 2.417 204 Y HA 0.412 4.962 4.550 -0.000 0.000 0.336 204 Y C -2.217 173.718 175.900 0.059 0.000 0.961 204 Y CA -2.715 55.437 58.100 0.085 0.000 1.215 204 Y CB 0.766 39.269 38.460 0.071 0.000 1.120 204 Y HN 0.411 nan 8.280 nan 0.000 0.499 205 P HA 0.207 nan 4.420 nan 0.000 0.274 205 P C 0.195 177.549 177.300 0.091 0.000 1.237 205 P CA -0.459 62.698 63.100 0.096 0.000 0.793 205 P CB 1.737 33.475 31.700 0.063 0.000 0.977 206 K N 0.537 120.973 120.400 0.061 0.000 2.159 206 K HA 0.225 4.545 4.320 -0.000 0.000 0.210 206 K C 0.272 176.893 176.600 0.035 0.000 1.026 206 K CA 0.478 56.792 56.287 0.046 0.000 0.959 206 K CB -0.099 32.420 32.500 0.032 0.000 0.890 206 K HN 0.288 nan 8.250 nan 0.000 0.459 207 L N 3.110 124.349 121.223 0.027 0.000 2.317 207 L HA 0.376 4.716 4.340 -0.000 0.000 0.281 207 L C -2.355 174.527 176.870 0.020 0.000 1.024 207 L CA -2.318 52.534 54.840 0.020 0.000 0.810 207 L CB 1.531 43.598 42.059 0.013 0.000 1.240 207 L HN 0.133 nan 8.230 nan 0.000 0.427 208 P HA 0.183 nan 4.420 nan 0.000 0.278 208 P C -0.592 176.715 177.300 0.012 0.000 1.238 208 P CA -0.300 62.809 63.100 0.015 0.000 0.794 208 P CB 1.178 32.886 31.700 0.013 0.000 0.955 209 K N -1.820 118.587 120.400 0.012 0.000 3.553 209 K HA -0.073 4.247 4.320 -0.000 0.000 0.303 209 K C -0.255 176.348 176.600 0.006 0.000 1.327 209 K CA 1.107 57.399 56.287 0.009 0.000 0.983 209 K CB -2.257 30.246 32.500 0.006 0.000 1.275 209 K HN 0.557 nan 8.250 nan 0.000 0.453 210 T N 2.568 117.127 114.554 0.008 0.000 2.779 210 T HA 0.315 4.665 4.350 -0.000 0.000 0.280 210 T C -2.596 172.108 174.700 0.006 0.000 0.987 210 T CA -1.465 60.637 62.100 0.003 0.000 0.966 210 T CB 1.673 70.542 68.868 0.002 0.000 0.933 210 T HN -0.102 nan 8.240 nan 0.000 0.442 211 P HA 0.219 nan 4.420 nan 0.000 0.260 211 P C -1.104 176.199 177.300 0.006 0.000 1.185 211 P CA -0.107 62.989 63.100 -0.006 0.000 0.763 211 P CB 0.168 31.845 31.700 -0.038 0.000 0.776 212 A N 3.217 126.065 122.820 0.047 0.000 2.331 212 A HA 0.860 5.180 4.320 -0.000 0.000 0.320 212 A C 0.323 177.985 177.584 0.129 0.000 1.138 212 A CA 0.041 52.117 52.037 0.066 0.000 0.790 212 A CB 1.592 20.634 19.000 0.071 0.000 1.206 212 A HN 0.726 nan 8.150 nan 0.000 0.470 213 G N -0.424 108.422 108.800 0.075 0.000 2.404 213 G HA2 0.575 4.535 3.960 -0.000 0.000 0.253 213 G HA3 0.575 4.535 3.960 -0.000 0.000 0.253 213 G C -0.886 174.001 174.900 -0.021 0.000 1.253 213 G CA 0.315 45.476 45.100 0.101 0.000 0.917 213 G HN 2.074 nan 8.290 nan 0.000 0.480 214 V N -1.531 118.352 119.914 -0.052 0.000 2.769 214 V HA 0.983 5.103 4.120 -0.000 0.000 0.312 214 V C -0.295 175.607 176.094 -0.321 0.000 1.061 214 V CA -0.796 61.351 62.300 -0.255 0.000 0.931 214 V CB 1.558 33.169 31.823 -0.355 0.000 1.010 214 V HN 1.339 nan 8.190 nan 0.000 0.433 215 R N 2.218 122.418 120.500 -0.499 0.000 2.686 215 R HA 0.746 5.085 4.340 -0.000 0.000 0.286 215 R C -2.014 173.895 176.300 -0.652 0.000 0.969 215 R CA -0.612 55.248 56.100 -0.400 0.000 0.898 215 R CB 1.992 32.148 30.300 -0.240 0.000 1.183 215 R HN 0.581 nan 8.270 nan 0.000 0.456 216 F N 2.415 122.133 119.950 -0.385 0.000 2.482 216 F HA 0.488 5.015 4.527 -0.000 0.000 0.331 216 F C -0.286 175.118 175.800 -0.660 0.000 1.115 216 F CA -0.918 56.772 58.000 -0.516 0.000 0.955 216 F CB 1.887 40.514 39.000 -0.620 0.000 1.136 216 F HN 0.185 nan 8.300 nan 0.000 0.452 217 L N 3.067 124.183 121.223 -0.180 0.000 2.334 217 L HA 0.473 4.813 4.340 -0.000 0.000 0.273 217 L C -0.316 176.712 176.870 0.262 0.000 1.013 217 L CA -1.067 53.757 54.840 -0.028 0.000 0.816 217 L CB 1.504 43.556 42.059 -0.011 0.000 1.278 217 L HN 0.584 nan 8.230 nan 0.000 0.431 218 D N -0.206 120.412 120.400 0.362 0.000 2.440 218 D HA 0.003 4.643 4.640 -0.000 0.000 0.269 218 D C 0.591 176.987 176.300 0.161 0.000 1.249 218 D CA -0.400 53.794 54.000 0.324 0.000 1.055 218 D CB 0.341 41.291 40.800 0.249 0.000 1.104 218 D HN 0.616 nan 8.370 nan 0.000 0.561 219 D N -0.532 119.932 120.400 0.107 0.000 2.263 219 D HA -0.169 4.471 4.640 -0.000 0.000 0.208 219 D C 1.675 178.009 176.300 0.056 0.000 0.971 219 D CA 0.941 54.983 54.000 0.069 0.000 0.867 219 D CB -0.676 40.152 40.800 0.047 0.000 0.929 219 D HN 0.690 nan 8.370 nan 0.000 0.492 220 I N -4.805 115.801 120.570 0.061 0.000 3.928 220 I HA 0.493 4.663 4.170 -0.000 0.000 0.335 220 I C 1.197 177.341 176.117 0.046 0.000 1.325 220 I CA 0.078 61.406 61.300 0.047 0.000 1.107 220 I CB 0.167 38.191 38.000 0.040 0.000 1.014 220 I HN 0.027 nan 8.210 nan 0.000 0.400 221 G N 1.911 110.745 108.800 0.056 0.000 2.149 221 G HA2 -0.240 3.720 3.960 -0.000 0.000 0.235 221 G HA3 -0.240 3.720 3.960 -0.000 0.000 0.235 221 G C -0.506 174.419 174.900 0.041 0.000 1.018 221 G CA -0.282 44.843 45.100 0.042 0.000 0.728 221 G HN 0.497 nan 8.290 nan 0.000 0.508 222 N N 0.505 119.248 118.700 0.071 0.000 2.400 222 N HA 0.328 5.068 4.740 -0.000 0.000 0.288 222 N C -0.288 175.273 175.510 0.086 0.000 1.024 222 N CA -0.457 52.636 53.050 0.072 0.000 0.894 222 N CB 1.575 40.113 38.487 0.086 0.000 1.173 222 N HN 0.487 nan 8.380 nan 0.000 0.487 223 E N 1.892 122.106 120.200 0.024 0.000 2.344 223 E HA -0.019 4.331 4.350 -0.000 0.000 0.270 223 E C -0.090 176.531 176.600 0.035 0.000 1.021 223 E CA -0.010 56.359 56.400 -0.052 0.000 0.887 223 E CB 0.505 30.165 29.700 -0.067 0.000 0.997 223 E HN 0.617 nan 8.360 nan 0.000 0.429 224 Y N 1.809 122.156 120.300 0.078 0.000 2.535 224 Y HA 0.370 4.920 4.550 -0.000 0.000 0.264 224 Y C 0.667 176.621 175.900 0.090 0.000 1.087 224 Y CA -0.348 57.795 58.100 0.072 0.000 1.285 224 Y CB 0.624 39.121 38.460 0.062 0.000 1.200 224 Y HN 0.313 nan 8.280 nan 0.000 0.514 225 T N 0.307 114.831 114.554 -0.051 0.000 2.840 225 T HA 0.781 5.131 4.350 -0.000 0.000 0.317 225 T C -2.067 172.654 174.700 0.037 0.000 1.401 225 T CA -0.108 62.034 62.100 0.071 0.000 1.028 225 T CB 1.492 70.473 68.868 0.188 0.000 1.317 225 T HN 0.680 nan 8.240 nan 0.000 0.495 226 A N 3.395 126.237 122.820 0.037 0.000 2.491 226 A HA 0.622 4.942 4.320 -0.000 0.000 0.293 226 A C -1.362 176.133 177.584 -0.148 0.000 1.047 226 A CA -0.669 51.355 52.037 -0.022 0.000 0.735 226 A CB 0.935 19.889 19.000 -0.077 0.000 1.281 226 A HN 0.672 nan 8.150 nan 0.000 0.398 227 I N 2.878 123.348 120.570 -0.166 0.000 2.307 227 I HA 0.516 4.686 4.170 -0.000 0.000 0.287 227 I C -0.185 175.740 176.117 -0.320 0.000 1.054 227 I CA -0.608 60.495 61.300 -0.328 0.000 1.218 227 I CB 0.274 38.188 38.000 -0.143 0.000 1.398 227 I HN 0.346 nan 8.210 nan 0.000 0.475 228 V N 7.876 127.463 119.914 -0.546 0.000 2.841 228 V HA 0.629 4.749 4.120 -0.000 0.000 0.310 228 V C -1.392 174.314 176.094 -0.647 0.000 1.090 228 V CA -0.504 61.555 62.300 -0.403 0.000 0.930 228 V CB 2.784 34.482 31.823 -0.208 0.000 1.014 228 V HN 0.448 nan 8.190 nan 0.000 0.425 229 F N 4.715 124.603 119.950 -0.103 0.000 2.540 229 F HA 0.570 5.097 4.527 -0.000 0.000 0.317 229 F C 0.089 175.841 175.800 -0.079 0.000 1.104 229 F CA -0.808 57.126 58.000 -0.109 0.000 0.913 229 F CB 2.143 41.096 39.000 -0.077 0.000 1.170 229 F HN 0.449 nan 8.300 nan 0.000 0.450 230 K N 0.748 121.198 120.400 0.083 0.000 2.423 230 K HA 0.429 4.749 4.320 -0.000 0.000 0.234 230 K C -0.609 176.017 176.600 0.044 0.000 1.051 230 K CA -0.546 55.766 56.287 0.041 0.000 1.021 230 K CB 0.648 33.148 32.500 0.000 0.000 1.474 230 K HN 0.654 nan 8.250 nan 0.000 0.474 231 T N -0.616 113.965 114.554 0.045 0.000 2.913 231 T HA 0.184 4.534 4.350 -0.000 0.000 0.287 231 T C 0.706 175.412 174.700 0.011 0.000 1.008 231 T CA -0.597 61.515 62.100 0.021 0.000 1.067 231 T CB 1.566 70.435 68.868 0.002 0.000 0.996 231 T HN 0.386 nan 8.240 nan 0.000 0.513 232 E N 0.783 120.985 120.200 0.003 0.000 2.107 232 E HA 0.093 4.443 4.350 -0.000 0.000 0.191 232 E C 0.470 177.071 176.600 0.001 0.000 0.982 232 E CA 1.164 57.566 56.400 0.002 0.000 0.809 232 E CB -0.017 29.683 29.700 -0.001 0.000 0.756 232 E HN 0.714 nan 8.360 nan 0.000 0.459 233 Q N -1.127 118.671 119.800 -0.003 0.000 2.416 233 Q HA 0.437 4.777 4.340 -0.000 0.000 0.279 233 Q C -1.088 174.913 176.000 0.001 0.000 1.101 233 Q CA -0.788 55.014 55.803 -0.001 0.000 0.830 233 Q CB 2.540 31.275 28.738 -0.005 0.000 1.402 233 Q HN -0.125 nan 8.270 nan 0.000 0.445 234 V N 2.055 121.975 119.914 0.010 0.000 2.446 234 V HA 0.064 4.184 4.120 -0.000 0.000 0.276 234 V C 0.002 176.106 176.094 0.017 0.000 1.030 234 V CA -0.494 61.818 62.300 0.020 0.000 1.033 234 V CB -0.196 31.646 31.823 0.032 0.000 0.993 234 V HN 0.553 nan 8.190 nan 0.000 0.477 235 Q N 2.851 122.655 119.800 0.006 0.000 2.340 235 Q HA 0.169 4.508 4.340 -0.000 0.000 0.249 235 Q C 0.679 176.707 176.000 0.046 0.000 0.957 235 Q CA -0.331 55.465 55.803 -0.011 0.000 0.882 235 Q CB 1.116 29.815 28.738 -0.065 0.000 1.235 235 Q HN 0.695 nan 8.270 nan 0.000 0.439 236 D N 0.648 121.084 120.400 0.060 0.000 2.144 236 D HA -0.079 4.561 4.640 -0.000 0.000 0.199 236 D C 0.151 176.657 176.300 0.343 0.000 0.984 236 D CA 1.599 55.716 54.000 0.195 0.000 0.834 236 D CB 0.025 40.960 40.800 0.226 0.000 0.955 236 D HN 0.566 nan 8.370 nan 0.000 0.465 237 Y N -2.696 117.645 120.300 0.069 0.000 2.620 237 Y HA 0.485 5.035 4.550 -0.000 0.000 0.331 237 Y C -1.705 174.148 175.900 -0.079 0.000 1.173 237 Y CA -1.372 56.656 58.100 -0.120 0.000 1.076 237 Y CB 0.584 38.819 38.460 -0.376 0.000 1.336 237 Y HN -0.292 nan 8.280 nan 0.000 0.459 238 I N 4.037 124.581 120.570 -0.043 0.000 2.359 238 I HA 0.334 4.504 4.170 -0.000 0.000 0.284 238 I C -0.942 175.160 176.117 -0.024 0.000 1.018 238 I CA -0.669 60.570 61.300 -0.103 0.000 1.173 238 I CB 1.590 39.458 38.000 -0.220 0.000 1.326 238 I HN 0.630 nan 8.210 nan 0.000 0.462 239 L N 8.562 129.836 121.223 0.085 0.000 2.260 239 L HA 0.498 4.837 4.340 -0.000 0.000 0.289 239 L C -0.451 176.419 176.870 -0.001 0.000 1.057 239 L CA -0.461 54.423 54.840 0.074 0.000 0.811 239 L CB 0.694 42.871 42.059 0.196 0.000 1.184 239 L HN 0.590 nan 8.230 nan 0.000 0.429 240 I N 3.530 124.067 120.570 -0.056 0.000 2.465 240 I HA 0.563 4.733 4.170 -0.000 0.000 0.291 240 I C -1.127 174.873 176.117 -0.193 0.000 1.014 240 I CA -0.275 60.969 61.300 -0.094 0.000 1.093 240 I CB 1.760 39.824 38.000 0.106 0.000 1.267 240 I HN 0.500 nan 8.210 nan 0.000 0.431 241 N N 3.768 122.262 118.700 -0.344 0.000 2.399 241 N HA 0.331 5.071 4.740 -0.000 0.000 0.284 241 N C 0.359 175.593 175.510 -0.460 0.000 1.025 241 N CA -0.035 52.824 53.050 -0.318 0.000 0.885 241 N CB 1.909 40.279 38.487 -0.195 0.000 1.339 241 N HN 0.827 nan 8.380 nan 0.000 0.487 242 T N -1.093 113.166 114.554 -0.492 0.000 3.129 242 T HA -0.008 4.341 4.350 -0.000 0.000 0.251 242 T C 0.535 175.073 174.700 -0.271 0.000 1.117 242 T CA -0.229 61.612 62.100 -0.432 0.000 1.034 242 T CB -0.174 68.228 68.868 -0.777 0.000 0.968 242 T HN 0.453 nan 8.240 nan 0.000 0.526 243 D N 2.583 122.828 120.400 -0.258 0.000 2.533 243 D HA -0.059 4.580 4.640 -0.000 0.000 0.236 243 D C 1.733 177.941 176.300 -0.154 0.000 1.137 243 D CA 0.371 54.237 54.000 -0.223 0.000 0.867 243 D CB 1.615 42.324 40.800 -0.153 0.000 1.170 243 D HN 0.158 nan 8.370 nan 0.000 0.474 244 V N 2.805 122.626 119.914 -0.155 0.000 2.295 244 V HA -0.220 3.900 4.120 -0.000 0.000 0.246 244 V C 1.779 177.813 176.094 -0.099 0.000 1.049 244 V CA 1.462 63.704 62.300 -0.096 0.000 1.024 244 V CB -0.580 31.194 31.823 -0.081 0.000 0.648 244 V HN 0.505 nan 8.190 nan 0.000 0.447 245 N N 1.815 120.414 118.700 -0.169 0.000 2.120 245 N HA -0.102 4.638 4.740 -0.000 0.000 0.188 245 N C 0.868 176.369 175.510 -0.014 0.000 1.024 245 N CA 1.902 54.852 53.050 -0.168 0.000 0.852 245 N CB -0.335 37.855 38.487 -0.495 0.000 1.003 245 N HN 0.921 nan 8.380 nan 0.000 0.424 246 D N 0.288 120.707 120.400 0.032 0.000 2.613 246 D HA 0.062 4.702 4.640 -0.000 0.000 0.312 246 D C -0.739 175.548 176.300 -0.022 0.000 1.202 246 D CA -0.260 53.772 54.000 0.054 0.000 0.825 246 D CB -0.240 40.645 40.800 0.141 0.000 1.113 246 D HN -0.013 nan 8.370 nan 0.000 0.502 247 E N 0.622 120.795 120.200 -0.046 0.000 2.417 247 E HA 0.147 4.497 4.350 -0.000 0.000 0.261 247 E C -0.662 175.848 176.600 -0.151 0.000 1.000 247 E CA 0.559 56.896 56.400 -0.105 0.000 0.919 247 E CB 0.701 30.422 29.700 0.035 0.000 0.955 247 E HN 0.237 nan 8.360 nan 0.000 0.455 248 T N 4.458 118.802 114.554 -0.349 0.000 2.879 248 T HA 0.341 4.691 4.350 -0.000 0.000 0.290 248 T C -1.275 173.157 174.700 -0.447 0.000 0.993 248 T CA -0.512 61.445 62.100 -0.240 0.000 0.975 248 T CB 0.415 69.221 68.868 -0.103 0.000 0.981 248 T HN 0.305 nan 8.240 nan 0.000 0.439 249 Y N 2.936 123.315 120.300 0.131 0.000 2.662 249 Y HA 0.338 4.888 4.550 -0.000 0.000 0.358 249 Y C 0.346 176.238 175.900 -0.015 0.000 1.041 249 Y CA -1.083 57.098 58.100 0.135 0.000 1.184 249 Y CB 0.769 39.471 38.460 0.404 0.000 1.114 249 Y HN 0.542 nan 8.280 nan 0.000 0.650 250 Q N 0.314 120.131 119.800 0.028 0.000 2.337 250 Q HA 0.829 5.169 4.340 -0.000 0.000 0.266 250 Q C -0.387 175.552 176.000 -0.102 0.000 1.023 250 Q CA -1.278 54.493 55.803 -0.053 0.000 0.829 250 Q CB 2.516 31.228 28.738 -0.043 0.000 1.306 250 Q HN 0.575 nan 8.270 nan 0.000 0.449 251 G N 1.798 110.463 108.800 -0.225 0.000 2.367 251 G HA2 0.512 4.472 3.960 -0.000 0.000 0.314 251 G HA3 0.512 4.472 3.960 -0.000 0.000 0.314 251 G C -1.748 172.953 174.900 -0.332 0.000 1.130 251 G CA -0.636 44.325 45.100 -0.231 0.000 0.864 251 G HN 0.601 nan 8.290 nan 0.000 0.486 252 W N 0.596 121.587 121.300 -0.515 0.000 2.656 252 W HA 0.597 5.257 4.660 -0.000 0.000 0.327 252 W C 0.146 176.425 176.519 -0.400 0.000 1.041 252 W CA -0.750 56.255 57.345 -0.567 0.000 1.229 252 W CB 2.383 31.166 29.460 -1.130 0.000 1.397 252 W HN 0.312 nan 8.180 nan 0.000 0.479 253 K N 3.027 123.405 120.400 -0.038 0.000 2.613 253 K HA 0.516 4.836 4.320 -0.000 0.000 0.248 253 K C 0.617 177.250 176.600 0.055 0.000 0.959 253 K CA 0.344 56.633 56.287 0.004 0.000 0.855 253 K CB 0.935 33.417 32.500 -0.031 0.000 1.143 253 K HN 0.687 nan 8.250 nan 0.000 0.437 254 G N 2.137 111.003 108.800 0.110 0.000 2.574 254 G HA2 -0.416 3.544 3.960 -0.000 0.000 0.301 254 G HA3 -0.416 3.544 3.960 -0.000 0.000 0.301 254 G C 0.615 175.636 174.900 0.201 0.000 1.166 254 G CA 0.794 45.969 45.100 0.126 0.000 0.971 254 G HN 0.682 nan 8.290 nan 0.000 0.542 255 T N -1.688 112.963 114.554 0.161 0.000 3.054 255 T HA 0.483 4.833 4.350 -0.000 0.000 0.255 255 T C 0.728 175.505 174.700 0.128 0.000 1.035 255 T CA 1.280 63.509 62.100 0.216 0.000 0.941 255 T CB 0.275 69.225 68.868 0.137 0.000 1.026 255 T HN 0.878 nan 8.240 nan 0.000 0.533 256 T N 2.773 117.324 114.554 -0.006 0.000 2.767 256 T HA 0.705 5.055 4.350 -0.000 0.000 0.288 256 T C -0.119 174.269 174.700 -0.521 0.000 0.963 256 T CA -0.651 61.328 62.100 -0.202 0.000 1.019 256 T CB 1.367 70.155 68.868 -0.134 0.000 0.923 256 T HN 0.433 nan 8.240 nan 0.000 0.468 257 A N 3.689 126.020 122.820 -0.815 0.000 2.276 257 A HA 0.737 5.057 4.320 -0.000 0.000 0.316 257 A C -0.656 176.554 177.584 -0.623 0.000 1.229 257 A CA -0.639 50.663 52.037 -1.224 0.000 0.851 257 A CB 0.293 18.394 19.000 -1.498 0.000 1.165 257 A HN 0.762 nan 8.150 nan 0.000 0.513 258 L N 2.307 123.217 121.223 -0.521 0.000 2.341 258 L HA 0.386 4.726 4.340 -0.000 0.000 0.278 258 L C 0.004 176.747 176.870 -0.211 0.000 1.005 258 L CA -0.461 54.208 54.840 -0.285 0.000 0.818 258 L CB 1.888 43.814 42.059 -0.223 0.000 1.259 258 L HN 0.808 nan 8.230 nan 0.000 0.418 259 N N 3.570 122.206 118.700 -0.107 0.000 2.420 259 N HA 0.174 4.914 4.740 -0.000 0.000 0.262 259 N C 0.135 175.669 175.510 0.040 0.000 1.144 259 N CA 0.172 53.217 53.050 -0.008 0.000 0.952 259 N CB 0.617 39.130 38.487 0.042 0.000 1.081 259 N HN 0.627 nan 8.380 nan 0.000 0.480 260 L N 3.310 124.565 121.223 0.054 0.000 2.607 260 L HA 0.145 4.485 4.340 -0.000 0.000 0.228 260 L C 1.269 178.322 176.870 0.304 0.000 1.123 260 L CA -0.193 54.684 54.840 0.062 0.000 0.890 260 L CB -0.386 41.495 42.059 -0.297 0.000 1.103 260 L HN 0.535 nan 8.230 nan 0.000 0.468 261 F N 3.040 123.120 119.950 0.216 0.000 2.091 261 F HA -0.148 4.379 4.527 -0.000 0.000 0.299 261 F C -0.523 175.385 175.800 0.180 0.000 1.103 261 F CA 1.868 59.988 58.000 0.200 0.000 1.228 261 F CB -0.949 38.181 39.000 0.216 0.000 0.984 261 F HN 0.112 nan 8.300 nan 0.000 0.477 262 P HA -0.078 nan 4.420 nan 0.000 0.225 262 P C 1.853 179.211 177.300 0.097 0.000 1.156 262 P CA 0.953 64.200 63.100 0.245 0.000 0.787 262 P CB 0.032 31.873 31.700 0.235 0.000 0.802 263 V N -1.227 118.714 119.914 0.045 0.000 3.129 263 V HA 0.004 4.124 4.120 -0.000 0.000 0.259 263 V C 1.388 177.405 176.094 -0.128 0.000 1.116 263 V CA 0.395 62.705 62.300 0.017 0.000 1.127 263 V CB -0.655 31.216 31.823 0.079 0.000 0.742 263 V HN 0.163 nan 8.190 nan 0.000 0.474 264 M N 0.666 120.047 119.600 -0.364 0.000 2.250 264 M HA 0.047 4.526 4.480 -0.000 0.000 0.325 264 M C 0.065 175.780 176.300 -0.976 0.000 1.084 264 M CA 0.486 55.278 55.300 -0.846 0.000 1.161 264 M CB 0.305 32.192 32.600 -1.187 0.000 1.481 264 M HN 0.119 nan 8.290 nan 0.000 0.449 265 D N 3.457 123.414 120.400 -0.737 0.000 2.339 265 D HA 0.087 4.727 4.640 -0.000 0.000 0.241 265 D C 0.091 176.100 176.300 -0.485 0.000 1.183 265 D CA -0.013 53.704 54.000 -0.472 0.000 0.859 265 D CB 0.325 40.959 40.800 -0.277 0.000 1.067 265 D HN 0.479 nan 8.370 nan 0.000 0.484 266 F N 2.057 121.896 119.950 -0.186 0.000 2.367 266 F HA 0.003 4.530 4.527 -0.000 0.000 0.298 266 F C 2.380 178.127 175.800 -0.088 0.000 1.094 266 F CA 0.306 58.207 58.000 -0.166 0.000 1.409 266 F CB -0.062 38.827 39.000 -0.186 0.000 1.064 266 F HN 0.445 nan 8.300 nan 0.000 0.528 267 E N 0.804 121.052 120.200 0.081 0.000 2.046 267 E HA -0.163 4.186 4.350 -0.000 0.000 0.190 267 E C 2.297 178.922 176.600 0.042 0.000 0.982 267 E CA 0.980 57.410 56.400 0.051 0.000 0.800 267 E CB 0.047 29.764 29.700 0.029 0.000 0.756 267 E HN 0.331 nan 8.360 nan 0.000 0.449 268 R N -0.507 120.000 120.500 0.012 0.000 2.092 268 R HA -0.114 4.226 4.340 -0.000 0.000 0.231 268 R C 0.769 177.123 176.300 0.090 0.000 1.119 268 R CA 0.544 56.653 56.100 0.014 0.000 0.970 268 R CB -0.286 29.984 30.300 -0.049 0.000 0.864 268 R HN 0.192 nan 8.270 nan 0.000 0.440 269 Y N 2.594 122.851 120.300 -0.071 0.000 2.530 269 Y HA 0.060 4.610 4.550 -0.000 0.000 0.340 269 Y C 1.045 176.957 175.900 0.020 0.000 1.247 269 Y CA -0.607 57.471 58.100 -0.037 0.000 1.727 269 Y CB -0.420 37.968 38.460 -0.120 0.000 1.613 269 Y HN -0.098 nan 8.280 nan 0.000 0.464 270 R N 0.984 121.663 120.500 0.298 0.000 2.112 270 R HA 0.036 4.375 4.340 -0.000 0.000 0.216 270 R C 0.214 176.626 176.300 0.187 0.000 1.080 270 R CA 0.980 57.187 56.100 0.178 0.000 0.996 270 R CB 0.442 30.833 30.300 0.151 0.000 0.902 270 R HN 0.498 nan 8.270 nan 0.000 0.449 271 T N -1.723 113.015 114.554 0.307 0.000 2.864 271 T HA 0.288 4.638 4.350 -0.000 0.000 0.299 271 T C -0.061 174.871 174.700 0.387 0.000 1.166 271 T CA -0.723 61.539 62.100 0.269 0.000 1.007 271 T CB 2.216 71.196 68.868 0.186 0.000 1.219 271 T HN 0.080 nan 8.240 nan 0.000 0.506 272 R N 1.592 122.271 120.500 0.298 0.000 2.175 272 R HA 0.318 4.658 4.340 -0.000 0.000 0.202 272 R C 0.518 176.922 176.300 0.173 0.000 1.018 272 R CA 0.141 56.404 56.100 0.273 0.000 1.029 272 R CB 0.205 30.632 30.300 0.211 0.000 0.959 272 R HN 0.485 nan 8.270 nan 0.000 0.480 273 I N 3.662 124.317 120.570 0.143 0.000 2.494 273 I HA 0.024 4.194 4.170 -0.000 0.000 0.289 273 I C 0.032 176.186 176.117 0.063 0.000 1.106 273 I CA -0.030 61.336 61.300 0.110 0.000 1.369 273 I CB 0.298 38.348 38.000 0.084 0.000 1.410 273 I HN 0.114 nan 8.210 nan 0.000 0.523 274 I N 6.605 127.202 120.570 0.045 0.000 2.342 274 I HA 0.237 4.407 4.170 -0.000 0.000 0.291 274 I C 0.813 176.931 176.117 0.001 0.000 1.010 274 I CA -0.411 60.894 61.300 0.009 0.000 1.308 274 I CB 0.611 38.511 38.000 -0.166 0.000 1.400 274 I HN 0.445 nan 8.210 nan 0.000 0.488 275 E N 5.222 125.362 120.200 -0.099 0.000 2.254 275 E HA 0.337 4.687 4.350 -0.000 0.000 0.261 275 E C -0.240 176.377 176.600 0.028 0.000 1.051 275 E CA -0.959 55.352 56.400 -0.148 0.000 0.902 275 E CB 1.068 30.509 29.700 -0.432 0.000 1.168 275 E HN 0.285 nan 8.360 nan 0.000 0.423 276 K N 0.643 121.053 120.400 0.017 0.000 2.453 276 K HA 0.318 4.638 4.320 -0.000 0.000 0.280 276 K C 0.429 177.091 176.600 0.102 0.000 1.045 276 K CA 0.460 56.783 56.287 0.060 0.000 1.059 276 K CB 0.173 32.694 32.500 0.035 0.000 0.901 276 K HN 0.691 nan 8.250 nan 0.000 0.475 277 G N 1.936 110.813 108.800 0.129 0.000 2.564 277 G HA2 0.007 3.967 3.960 -0.000 0.000 0.139 277 G HA3 0.007 3.967 3.960 -0.000 0.000 0.139 277 G C -1.760 173.217 174.900 0.127 0.000 1.147 277 G CA -0.576 44.608 45.100 0.140 0.000 1.031 277 G HN 0.611 nan 8.290 nan 0.000 0.482 278 Q N -1.137 118.736 119.800 0.123 0.000 2.544 278 Q HA 0.817 5.156 4.340 -0.000 0.000 0.291 278 Q C -0.911 175.093 176.000 0.007 0.000 1.068 278 Q CA -1.021 54.830 55.803 0.081 0.000 0.785 278 Q CB 2.527 31.303 28.738 0.064 0.000 1.481 278 Q HN 0.714 nan 8.270 nan 0.000 0.430 279 M N 1.039 120.586 119.600 -0.087 0.000 2.393 279 M HA 0.455 4.934 4.480 -0.000 0.000 0.316 279 M C -1.525 174.534 176.300 -0.400 0.000 1.087 279 M CA -0.329 54.708 55.300 -0.438 0.000 0.937 279 M CB 2.335 34.509 32.600 -0.710 0.000 1.668 279 M HN 0.811 nan 8.290 nan 0.000 0.438 280 E N 3.802 123.711 120.200 -0.484 0.000 2.221 280 E HA 0.527 4.877 4.350 -0.000 0.000 0.268 280 E C -1.468 174.872 176.600 -0.433 0.000 0.933 280 E CA -0.818 55.377 56.400 -0.342 0.000 0.809 280 E CB 2.441 32.011 29.700 -0.217 0.000 1.190 280 E HN 0.648 nan 8.360 nan 0.000 0.406 281 L N 3.459 124.497 121.223 -0.309 0.000 2.276 281 L HA 0.437 4.776 4.340 -0.000 0.000 0.286 281 L C -0.421 176.362 176.870 -0.145 0.000 1.024 281 L CA -0.531 54.154 54.840 -0.258 0.000 0.826 281 L CB 0.434 42.370 42.059 -0.205 0.000 1.211 281 L HN 0.344 nan 8.230 nan 0.000 0.422 282 I N 3.635 124.128 120.570 -0.128 0.000 2.312 282 I HA 0.173 4.343 4.170 -0.000 0.000 0.291 282 I C 0.769 176.863 176.117 -0.038 0.000 1.031 282 I CA -0.336 60.916 61.300 -0.080 0.000 1.293 282 I CB 0.558 38.507 38.000 -0.085 0.000 1.403 282 I HN 0.684 nan 8.210 nan 0.000 0.484 283 N N 4.953 123.638 118.700 -0.024 0.000 2.721 283 N HA -0.196 4.543 4.740 -0.000 0.000 0.249 283 N C -1.310 174.210 175.510 0.017 0.000 1.072 283 N CA 0.881 53.930 53.050 -0.001 0.000 0.710 283 N CB -0.801 37.689 38.487 0.005 0.000 0.993 283 N HN 0.568 nan 8.380 nan 0.000 0.547 284 L N -0.111 121.119 121.223 0.011 0.000 2.329 284 L HA 0.389 4.729 4.340 -0.000 0.000 0.279 284 L C 1.542 178.441 176.870 0.048 0.000 1.014 284 L CA -0.164 54.701 54.840 0.042 0.000 0.814 284 L CB 1.739 43.817 42.059 0.032 0.000 1.257 284 L HN 0.214 nan 8.230 nan 0.000 0.424 285 S N 1.092 116.841 115.700 0.081 0.000 2.441 285 S HA 0.107 4.577 4.470 -0.000 0.000 0.224 285 S C 0.441 175.080 174.600 0.065 0.000 1.043 285 S CA 0.141 58.375 58.200 0.058 0.000 0.948 285 S CB 0.357 63.590 63.200 0.054 0.000 0.810 285 S HN 0.627 nan 8.310 nan 0.000 0.504 286 K N 0.080 120.571 120.400 0.151 0.000 2.532 286 K HA 0.679 4.999 4.320 -0.000 0.000 0.265 286 K C -2.222 174.624 176.600 0.409 0.000 0.948 286 K CA -0.546 55.862 56.287 0.203 0.000 0.842 286 K CB 2.129 34.640 32.500 0.018 0.000 1.392 286 K HN 0.267 nan 8.250 nan 0.000 0.436 287 A N 2.652 125.728 122.820 0.427 0.000 2.517 287 A HA 0.491 4.811 4.320 -0.000 0.000 0.297 287 A C -1.752 176.154 177.584 0.536 0.000 1.050 287 A CA -0.704 51.574 52.037 0.400 0.000 0.694 287 A CB 1.524 20.666 19.000 0.236 0.000 1.277 287 A HN 0.713 nan 8.150 nan 0.000 0.400 288 E N 1.146 121.532 120.200 0.310 0.000 2.185 288 E HA 0.549 4.899 4.350 -0.000 0.000 0.261 288 E C -1.796 174.858 176.600 0.089 0.000 0.879 288 E CA -0.083 56.492 56.400 0.291 0.000 0.756 288 E CB 1.879 31.694 29.700 0.192 0.000 1.152 288 E HN 0.503 nan 8.360 nan 0.000 0.416 289 F N 1.946 122.046 119.950 0.251 0.000 2.508 289 F HA 0.430 4.957 4.527 -0.000 0.000 0.325 289 F C 0.267 176.136 175.800 0.116 0.000 1.090 289 F CA -0.920 57.191 58.000 0.186 0.000 0.945 289 F CB 1.588 40.707 39.000 0.199 0.000 1.156 289 F HN -0.017 nan 8.300 nan 0.000 0.463 290 K N 4.756 125.284 120.400 0.214 0.000 2.535 290 K HA 0.461 4.781 4.320 -0.000 0.000 0.253 290 K C -1.021 175.592 176.600 0.021 0.000 0.953 290 K CA -0.270 55.996 56.287 -0.035 0.000 0.863 290 K CB 2.238 34.618 32.500 -0.200 0.000 1.111 290 K HN 0.612 nan 8.250 nan 0.000 0.431 291 I N 4.034 124.611 120.570 0.012 0.000 2.336 291 I HA 0.170 4.339 4.170 -0.000 0.000 0.292 291 I C 0.230 176.418 176.117 0.117 0.000 0.991 291 I CA -0.496 60.880 61.300 0.126 0.000 1.227 291 I CB 0.956 39.047 38.000 0.151 0.000 1.366 291 I HN 0.305 nan 8.210 nan 0.000 0.466 292 K N 7.318 127.857 120.400 0.232 0.000 2.339 292 K HA 0.611 4.931 4.320 -0.000 0.000 0.264 292 K C -0.750 176.139 176.600 0.481 0.000 0.986 292 K CA -0.872 55.642 56.287 0.378 0.000 0.866 292 K CB 2.097 34.849 32.500 0.419 0.000 1.103 292 K HN 0.493 nan 8.250 nan 0.000 0.441 293 R N 2.635 123.449 120.500 0.523 0.000 2.480 293 R HA 0.222 4.562 4.340 -0.000 0.000 0.306 293 R C -0.918 175.589 176.300 0.345 0.000 0.958 293 R CA -0.702 55.659 56.100 0.435 0.000 0.861 293 R CB 1.719 32.185 30.300 0.276 0.000 1.171 293 R HN 0.639 nan 8.270 nan 0.000 0.445 294 K N 1.994 122.429 120.400 0.058 0.000 2.202 294 K HA 0.440 4.760 4.320 -0.000 0.000 0.264 294 K C -1.246 175.383 176.600 0.048 0.000 1.010 294 K CA -0.078 56.170 56.287 -0.065 0.000 0.940 294 K CB 1.208 33.401 32.500 -0.512 0.000 0.983 294 K HN 0.659 nan 8.250 nan 0.000 0.475 295 A N 3.361 126.247 122.820 0.111 0.000 2.414 295 A HA 0.207 4.527 4.320 -0.000 0.000 0.286 295 A C -0.064 177.621 177.584 0.167 0.000 1.073 295 A CA -0.741 51.371 52.037 0.124 0.000 0.727 295 A CB 0.918 19.990 19.000 0.120 0.000 1.215 295 A HN 0.896 nan 8.150 nan 0.000 0.430 296 D N 0.947 121.431 120.400 0.139 0.000 2.084 296 D HA -0.063 4.577 4.640 -0.000 0.000 0.194 296 D C -0.182 176.300 176.300 0.304 0.000 0.990 296 D CA 2.073 56.170 54.000 0.163 0.000 0.826 296 D CB 0.190 41.061 40.800 0.119 0.000 0.971 296 D HN 0.479 nan 8.370 nan 0.000 0.453 297 F N 0.639 120.686 119.950 0.162 0.000 2.529 297 F HA 0.406 4.933 4.527 -0.000 0.000 0.320 297 F C -0.636 175.211 175.800 0.079 0.000 1.118 297 F CA -0.584 57.532 58.000 0.194 0.000 0.915 297 F CB 1.530 40.598 39.000 0.114 0.000 1.161 297 F HN -0.379 nan 8.300 nan 0.000 0.445 298 V N 0.000 119.532 119.914 -0.636 0.000 2.409 298 V HA 0.000 4.120 4.120 -0.000 0.000 0.244 298 V CA 0.000 61.797 62.300 -0.839 0.000 1.235 298 V CB 0.000 31.224 31.823 -0.999 0.000 1.184 298 V HN 0.000 nan 8.190 nan 0.000 0.556