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_V 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 0.000 176.241 176.300 -0.098 0.000 1.140 1 M CA 0.000 55.249 55.300 -0.085 0.000 0.988 1 M CB 0.000 nan 32.600 nan 0.000 1.302 2 V N 3.960 123.828 119.914 -0.077 0.000 3.133 2 V HA 0.614 4.734 4.120 -0.001 0.000 0.305 2 V C 0.846 176.870 176.094 -0.117 0.000 1.084 2 V CA -0.616 61.644 62.300 -0.067 0.000 1.089 2 V CB 1.119 32.930 31.823 -0.020 0.000 1.073 2 V HN 0.990 nan 8.190 nan 0.000 0.477 3 R N 2.698 123.125 120.500 -0.122 0.000 2.615 3 R HA 0.302 4.641 4.340 -0.001 0.000 0.270 3 R C -0.942 175.247 176.300 -0.185 0.000 1.081 3 R CA -0.211 55.762 56.100 -0.212 0.000 1.154 3 R CB 0.579 30.760 30.300 -0.199 0.000 1.063 3 R HN 0.751 nan 8.270 nan 0.000 0.519 4 Q N 2.323 121.970 119.800 -0.255 0.000 2.321 4 Q HA 0.307 4.646 4.340 -0.001 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 2.029 30.702 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 -0.001 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 1.708 40.190 38.460 0.037 0.000 1.182 5 Y HN 0.279 nan 8.280 nan 0.000 0.463 6 K N 3.957 124.452 120.400 0.159 0.000 2.578 6 K HA 0.438 4.758 4.320 -0.001 0.000 0.250 6 K C -1.386 175.235 176.600 0.035 0.000 0.955 6 K CA -0.526 55.777 56.287 0.027 0.000 0.825 6 K CB 1.724 34.225 32.500 0.001 0.000 1.151 6 K HN 0.460 nan 8.250 nan 0.000 0.432 7 I N 3.850 124.400 120.570 -0.033 0.000 2.441 7 I HA 0.132 4.302 4.170 -0.001 0.000 0.287 7 I C 0.104 176.214 176.117 -0.012 0.000 1.049 7 I CA -0.135 61.181 61.300 0.026 0.000 1.381 7 I CB 0.588 38.585 38.000 -0.005 0.000 1.409 7 I HN 0.564 nan 8.210 nan 0.000 0.523 8 H N 4.779 123.904 119.070 0.092 0.000 2.505 8 H HA 0.184 4.739 4.556 -0.001 0.000 0.338 8 H C 0.961 176.292 175.328 0.005 0.000 1.057 8 H CA -0.265 55.824 56.048 0.068 0.000 1.202 8 H CB 1.844 31.630 29.762 0.041 0.000 1.466 8 H HN 0.622 nan 8.280 nan 0.000 0.499 9 T N 0.391 115.011 114.554 0.110 0.000 2.701 9 T HA -0.180 4.169 4.350 -0.001 0.000 0.263 9 T C 0.824 175.477 174.700 -0.079 0.000 1.040 9 T CA 0.932 63.042 62.100 0.015 0.000 1.147 9 T CB 0.034 68.931 68.868 0.048 0.000 0.865 9 T HN 0.445 nan 8.240 nan 0.000 0.426 10 N N 0.266 118.935 118.700 -0.051 0.000 2.581 10 N HA 0.359 5.099 4.740 -0.001 0.000 0.279 10 N C -1.265 174.188 175.510 -0.094 0.000 1.124 10 N CA -0.490 52.485 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 0.402 nan 8.380 nan 0.000 0.533 11 L N 2.393 123.521 121.223 -0.159 0.000 2.453 11 L HA 0.241 4.581 4.340 -0.001 0.000 0.261 11 L C 0.304 177.016 176.870 -0.264 0.000 1.179 11 L CA 0.682 55.357 54.840 -0.275 0.000 0.813 11 L CB 0.496 42.267 42.059 -0.479 0.000 1.110 11 L HN 0.958 nan 8.230 nan 0.000 0.466 12 D N -0.269 119.957 120.400 -0.290 0.000 3.046 12 D HA -0.138 4.502 4.640 -0.001 0.000 0.210 12 D C -0.262 176.004 176.300 -0.057 0.000 1.124 12 D CA 1.136 55.052 54.000 -0.139 0.000 0.986 12 D CB -1.703 39.037 40.800 -0.101 0.000 1.118 12 D HN 0.779 nan 8.370 nan 0.000 0.416 13 G N -2.060 106.700 108.800 -0.066 0.000 2.519 13 G HA2 0.522 4.481 3.960 -0.001 0.000 0.307 13 G HA3 0.522 4.481 3.960 -0.001 0.000 0.307 13 G C 1.008 175.890 174.900 -0.029 0.000 1.266 13 G CA -0.011 45.065 45.100 -0.041 0.000 0.970 13 G HN 0.423 nan 8.290 nan 0.000 0.481 14 T N -1.743 112.795 114.554 -0.027 0.000 2.833 14 T HA -0.155 4.194 4.350 -0.001 0.000 0.269 14 T C 1.211 175.905 174.700 -0.012 0.000 1.054 14 T CA 1.785 63.870 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 0.731 121.128 120.400 -0.006 0.000 2.538 15 D HA 0.221 4.860 4.640 -0.001 0.000 0.234 15 D C -0.122 176.176 176.300 -0.004 0.000 1.191 15 D CA -0.591 53.408 54.000 -0.002 0.000 0.828 15 D CB -0.341 40.462 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 0.229 4.869 4.640 -0.001 0.000 0.243 16 D C -0.575 175.731 176.300 0.011 0.000 1.121 16 D CA -0.110 53.900 54.000 0.017 0.000 0.898 16 D CB 0.828 41.653 40.800 0.041 0.000 1.202 16 D HN 0.127 nan 8.370 nan 0.000 0.428 17 K N 2.371 122.784 120.400 0.021 0.000 2.565 17 K HA 0.443 4.762 4.320 -0.001 0.000 0.249 17 K C -1.785 174.804 176.600 -0.017 0.000 0.958 17 K CA -0.801 55.471 56.287 -0.026 0.000 0.806 17 K CB 1.362 33.854 32.500 -0.013 0.000 1.194 17 K HN 0.206 nan 8.250 nan 0.000 0.434 18 V N 3.578 123.419 119.914 -0.121 0.000 2.513 18 V HA 0.502 4.622 4.120 -0.001 0.000 0.299 18 V C -1.099 174.895 176.094 -0.167 0.000 1.035 18 V CA -0.773 61.430 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 0.463 5.122 4.660 -0.001 0.000 0.317 19 W C -0.036 176.398 176.519 -0.141 0.000 1.046 19 W CA -0.502 56.802 57.345 -0.069 0.000 1.215 19 W CB 1.122 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 2.774 123.209 120.400 0.058 0.000 2.365 20 D HA 0.090 4.729 4.640 -0.001 0.000 0.237 20 D C 0.925 177.182 176.300 -0.072 0.000 1.190 20 D CA 0.033 54.022 54.000 -0.018 0.000 0.867 20 D CB 1.540 42.326 40.800 -0.024 0.000 1.050 20 D HN 0.334 nan 8.370 nan 0.000 0.491 21 V N 1.561 121.364 119.914 -0.184 0.000 3.623 21 V HA 0.061 4.181 4.120 -0.001 0.000 0.271 21 V C 1.492 177.467 176.094 -0.198 0.000 1.248 21 V CA 0.450 62.523 62.300 -0.377 0.000 1.156 21 V CB -0.051 31.179 31.823 -0.988 0.000 0.870 21 V HN 0.353 nan 8.190 nan 0.000 0.453 22 T N 0.744 115.262 114.554 -0.060 0.000 3.004 22 T HA 0.128 4.478 4.350 -0.001 0.000 0.243 22 T C 1.618 176.325 174.700 0.013 0.000 1.020 22 T CA 1.125 63.228 62.100 0.005 0.000 1.145 22 T CB -0.089 68.814 68.868 0.058 0.000 0.876 22 T HN 0.514 nan 8.240 nan 0.000 0.449 23 N N 0.480 119.184 118.700 0.008 0.000 2.332 23 N HA 0.177 4.916 4.740 -0.001 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 0.559 39.048 38.487 0.003 0.000 1.089 23 N HN 0.310 nan 8.380 nan 0.000 0.480 24 G N 1.297 110.116 108.800 0.032 0.000 2.529 24 G HA2 0.013 3.973 3.960 -0.001 0.000 0.277 24 G HA3 0.013 3.973 3.960 -0.001 0.000 0.277 24 G C 1.031 176.012 174.900 0.135 0.000 1.383 24 G CA -0.159 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 0.132 0.000 2.148 25 K HA -0.025 4.295 4.320 -0.001 0.000 0.204 25 K C 0.847 177.504 176.600 0.095 0.000 1.050 25 K CA 0.456 56.854 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 0.151 nan 8.250 nan 0.000 0.446 26 V N 2.399 122.293 119.914 -0.033 0.000 2.357 26 V HA 0.272 4.392 4.120 -0.001 0.000 0.284 26 V C -0.879 175.002 176.094 -0.355 0.000 1.018 26 V CA -0.738 61.388 62.300 -0.290 0.000 0.841 26 V CB 0.857 32.384 31.823 -0.494 0.000 0.991 26 V HN 0.125 nan 8.190 nan 0.000 0.437 27 R N 5.661 125.980 120.500 -0.302 0.000 2.637 27 R HA 0.573 4.913 4.340 -0.001 0.000 0.291 27 R C -1.422 174.735 176.300 -0.239 0.000 0.963 27 R CA -0.684 55.232 56.100 -0.307 0.000 0.901 27 R CB 2.033 32.199 30.300 -0.223 0.000 1.160 27 R HN 0.549 nan 8.270 nan 0.000 0.457 28 F N 2.224 121.884 119.950 -0.483 0.000 2.408 28 F HA 0.407 4.933 4.527 -0.001 0.000 0.344 28 F C -0.250 175.352 175.800 -0.329 0.000 1.112 28 F CA -0.967 56.800 58.000 -0.388 0.000 1.096 28 F CB 0.689 39.259 39.000 -0.717 0.000 1.129 28 F HN 0.341 nan 8.300 nan 0.000 0.486 29 Y N -0.168 120.319 120.300 0.312 0.000 2.553 29 Y HA 0.303 4.853 4.550 -0.001 0.000 0.347 29 Y C -0.249 175.791 175.900 0.234 0.000 1.019 29 Y CA -1.557 56.705 58.100 0.270 0.000 1.032 29 Y CB 1.513 40.098 38.460 0.209 0.000 1.284 29 Y HN 0.537 nan 8.280 nan 0.000 0.466 30 Q N 1.615 121.648 119.800 0.389 0.000 2.443 30 Q HA -0.170 4.170 4.340 -0.001 0.000 0.362 30 Q C -2.542 173.514 176.000 0.092 0.000 1.423 30 Q CA -0.234 55.699 55.803 0.216 0.000 1.037 30 Q CB -0.992 27.836 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 0.588 63.498 63.100 -0.316 0.000 0.765 31 P CB 1.308 32.854 31.700 -0.257 0.000 0.823 32 S N 2.787 118.319 115.700 -0.280 0.000 2.354 32 S HA -0.161 4.309 4.470 -0.001 0.000 0.219 32 S C 0.791 175.339 174.600 -0.087 0.000 1.035 32 S CA 1.065 59.175 58.200 -0.150 0.000 1.037 32 S CB -0.612 62.492 63.200 -0.160 0.000 0.956 32 S HN 0.605 nan 8.310 nan 0.000 0.428 33 N N -0.569 118.070 118.700 -0.102 0.000 2.425 33 N HA 0.461 5.200 4.740 -0.001 0.000 0.289 33 N C -0.625 174.882 175.510 -0.005 0.000 1.074 33 N CA -0.445 52.594 53.050 -0.019 0.000 0.905 33 N CB 1.663 40.150 38.487 -0.000 0.000 1.586 33 N HN 0.251 nan 8.380 nan 0.000 0.490 34 L N 1.105 122.382 121.223 0.089 0.000 2.766 34 L HA 0.469 4.808 4.340 -0.001 0.000 0.242 34 L C 1.548 178.576 176.870 0.264 0.000 1.136 34 L CA -0.146 54.797 54.840 0.173 0.000 0.933 34 L CB 0.262 42.440 42.059 0.198 0.000 1.241 34 L HN 0.563 nan 8.230 nan 0.000 0.522 35 G N 0.924 109.896 108.800 0.288 0.000 2.679 35 G HA2 0.484 4.444 3.960 -0.001 0.000 0.202 35 G HA3 0.484 4.444 3.960 -0.001 0.000 0.202 35 G C -0.607 174.477 174.900 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 -3.592 117.762 121.223 0.218 0.000 2.556 36 L HA 0.604 4.944 4.340 -0.001 0.000 0.257 36 L C -1.122 175.784 176.870 0.059 0.000 0.955 36 L CA -1.002 53.911 54.840 0.122 0.000 0.850 36 L CB 1.770 43.917 42.059 0.147 0.000 1.398 36 L HN 0.379 nan 8.230 nan 0.000 0.412 37 Q N 0.694 120.514 119.800 0.034 0.000 2.271 37 Q HA 0.783 5.123 4.340 -0.001 0.000 0.258 37 Q C -0.607 175.401 176.000 0.014 0.000 0.936 37 Q CA -0.270 55.544 55.803 0.018 0.000 0.909 37 Q CB 2.071 30.816 28.738 0.011 0.000 1.253 37 Q HN 0.720 nan 8.270 nan 0.000 0.440 38 S N 1.268 116.973 115.700 0.008 0.000 2.482 38 S HA 0.564 5.034 4.470 -0.001 0.000 0.303 38 S C -1.045 173.559 174.600 0.007 0.000 1.091 38 S CA -0.551 57.653 58.200 0.007 0.000 1.057 38 S CB 1.347 64.550 63.200 0.004 0.000 1.031 38 S HN 0.534 nan 8.310 nan 0.000 0.485 39 T N 3.903 118.463 114.554 0.009 0.000 2.893 39 T HA 0.366 4.716 4.350 -0.001 0.000 0.324 39 T C 0.515 175.225 174.700 0.016 0.000 1.082 39 T CA -0.698 61.409 62.100 0.013 0.000 0.983 39 T CB -0.241 68.634 68.868 0.013 0.000 1.005 39 T HN 0.695 nan 8.240 nan 0.000 0.475 40 N N 4.108 122.819 118.700 0.018 0.000 2.467 40 N HA -0.030 4.710 4.740 -0.001 0.000 0.184 40 N C -0.023 175.507 175.510 0.033 0.000 1.106 40 N CA -0.009 53.053 53.050 0.022 0.000 0.892 40 N CB 0.014 38.511 38.487 0.017 0.000 0.969 40 N HN 0.679 nan 8.380 nan 0.000 0.454 41 N N 0.910 119.634 118.700 0.041 0.000 2.738 41 N HA -0.180 4.560 4.740 -0.001 0.000 0.249 41 N C -0.679 174.887 175.510 0.092 0.000 1.047 41 N CA 0.589 53.675 53.050 0.060 0.000 0.707 41 N CB -1.817 36.697 38.487 0.044 0.000 0.937 41 N HN 0.410 nan 8.380 nan 0.000 0.545 42 I N 0.288 120.911 120.570 0.089 0.000 2.396 42 I HA 0.174 4.344 4.170 -0.001 0.000 0.289 42 I C 0.671 176.889 176.117 0.169 0.000 1.056 42 I CA -0.233 61.126 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 7.824 129.123 121.300 -0.003 0.000 2.587 43 W HA 0.434 5.093 4.660 -0.000 0.000 0.324 43 W C -1.471 175.047 176.519 -0.002 0.000 1.040 43 W CA -0.716 56.627 57.345 -0.002 0.000 1.222 43 W CB 1.524 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 3.729 122.970 119.800 -0.932 0.000 2.307 44 Q HA 0.261 4.600 4.340 -0.001 0.000 0.262 44 Q C -0.598 174.843 176.000 -0.932 0.000 0.961 44 Q CA -0.365 55.014 55.803 -0.707 0.000 0.882 44 Q CB 2.418 30.905 28.738 -0.418 0.000 1.264 44 Q HN 0.310 nan 8.270 nan 0.000 0.446 45 S N 2.613 118.061 115.700 -0.420 0.000 2.456 45 S HA 0.217 4.687 4.470 -0.001 0.000 0.316 45 S C -0.037 174.502 174.600 -0.100 0.000 1.089 45 S CA -0.398 57.707 58.200 -0.158 0.000 1.101 45 S CB 0.237 63.506 63.200 0.115 0.000 0.995 45 S HN 0.838 nan 8.310 nan 0.000 0.468 46 N N 3.514 122.161 118.700 -0.089 0.000 2.714 46 N HA -0.218 4.521 4.740 -0.001 0.000 0.252 46 N C 0.891 176.361 175.510 -0.067 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 -1.664 107.076 108.800 -0.100 0.000 2.304 47 G HA2 -0.333 3.627 3.960 -0.001 0.000 0.252 47 G HA3 -0.333 3.627 3.960 -0.001 0.000 0.252 47 G C 0.281 175.133 174.900 -0.081 0.000 1.014 47 G CA 0.406 45.454 45.100 -0.086 0.000 0.619 47 G HN 0.542 nan 8.290 nan 0.000 0.525 48 I N 2.011 122.537 120.570 -0.072 0.000 2.474 48 I HA 0.550 4.720 4.170 -0.001 0.000 0.287 48 I C 1.092 177.166 176.117 -0.072 0.000 1.048 48 I CA 0.187 61.456 61.300 -0.052 0.000 1.383 48 I CB 1.437 39.423 38.000 -0.023 0.000 1.412 48 I HN 0.192 nan 8.210 nan 0.000 0.531 49 G N 5.406 114.175 108.800 -0.052 0.000 2.335 49 G HA2 0.587 4.547 3.960 -0.001 0.000 0.316 49 G HA3 0.587 4.547 3.960 -0.001 0.000 0.316 49 G C -0.852 174.045 174.900 -0.004 0.000 1.129 49 G CA -0.375 44.695 45.100 -0.050 0.000 0.899 49 G HN 0.385 nan 8.290 nan 0.000 0.448 50 V N 4.105 124.035 119.914 0.027 0.000 2.417 50 V HA 0.497 4.617 4.120 -0.001 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 3.852 123.486 119.600 0.058 0.000 2.227 51 M HA 0.612 5.092 4.480 -0.001 0.000 0.335 51 M C 0.741 177.070 176.300 0.049 0.000 1.053 51 M CA -0.234 55.097 55.300 0.051 0.000 0.973 51 M CB 1.586 34.205 32.600 0.030 0.000 1.623 51 M HN 0.792 nan 8.290 nan 0.000 0.434 52 G N 2.225 111.056 108.800 0.051 0.000 3.152 52 G HA2 0.304 4.264 3.960 -0.001 0.000 0.157 52 G HA3 0.304 4.264 3.960 -0.001 0.000 0.157 52 G C -0.476 174.440 174.900 0.026 0.000 1.786 52 G CA 0.124 45.246 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 -0.001 0.000 0.279 53 T C -0.121 174.587 174.700 0.014 0.000 0.993 53 T CA -0.821 61.288 62.100 0.015 0.000 0.970 53 T CB 1.750 70.624 68.868 0.010 0.000 0.950 53 T HN 0.682 nan 8.240 nan 0.000 0.441 54 R N 1.760 122.267 120.500 0.012 0.000 2.248 54 R HA 0.389 4.729 4.340 -0.001 0.000 0.328 54 R C -0.931 175.374 176.300 0.009 0.000 1.067 54 R CA -0.531 55.576 56.100 0.011 0.000 0.924 54 R CB 0.006 30.312 30.300 0.010 0.000 1.013 54 R HN 0.624 nan 8.270 nan 0.000 0.454 55 S N 5.007 120.712 115.700 0.008 0.000 2.415 55 S HA 0.266 4.735 4.470 -0.001 0.000 0.313 55 S C 0.223 174.827 174.600 0.006 0.000 1.067 55 S CA -0.888 57.315 58.200 0.006 0.000 1.099 55 S CB 0.209 63.412 63.200 0.005 0.000 0.991 55 S HN 0.512 nan 8.310 nan 0.000 0.491 56 I N 3.514 124.088 120.570 0.006 0.000 2.421 56 I HA 0.104 4.274 4.170 -0.001 0.000 0.291 56 I C 0.610 176.730 176.117 0.004 0.000 1.089 56 I CA 0.546 61.852 61.300 0.010 0.000 1.354 56 I CB 0.007 38.017 38.000 0.018 0.000 1.413 56 I HN 0.475 nan 8.210 nan 0.000 0.513 57 T N 6.231 120.788 114.554 0.005 0.000 2.799 57 T HA 0.359 4.709 4.350 -0.001 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 0.949 69.817 68.868 -0.000 0.000 0.932 57 T HN 0.336 nan 8.240 nan 0.000 0.469 58 Q N 3.436 123.223 119.800 -0.021 0.000 2.271 58 Q HA 0.418 4.758 4.340 -0.001 0.000 0.258 58 Q C -2.333 173.644 176.000 -0.038 0.000 0.936 58 Q CA -2.033 53.747 55.803 -0.040 0.000 0.909 58 Q CB 1.729 30.420 28.738 -0.079 0.000 1.253 58 Q HN 0.446 nan 8.270 nan 0.000 0.440 59 P HA 0.237 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 1.093 32.779 31.700 -0.024 0.000 1.100 60 Q N 0.882 120.659 119.800 -0.039 0.000 2.286 60 Q HA 0.141 4.480 4.340 -0.001 0.000 0.290 60 Q C -0.023 175.932 176.000 -0.075 0.000 1.049 60 Q CA 0.394 56.177 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 2.090 122.613 120.570 -0.079 0.000 2.342 61 I HA 0.168 4.338 4.170 -0.001 0.000 0.291 61 I C 0.268 176.233 176.117 -0.254 0.000 1.010 61 I CA -0.149 61.005 61.300 -0.243 0.000 1.308 61 I CB 0.913 38.695 38.000 -0.363 0.000 1.400 61 I HN 0.552 nan 8.210 nan 0.000 0.488 62 E N 6.509 126.497 120.200 -0.353 0.000 2.129 62 E HA 0.426 4.775 4.350 -0.001 0.000 0.268 62 E C -1.285 175.080 176.600 -0.392 0.000 0.900 62 E CA -0.538 55.707 56.400 -0.260 0.000 0.755 62 E CB 1.018 30.628 29.700 -0.150 0.000 1.117 62 E HN 0.346 nan 8.360 nan 0.000 0.410 63 F N 2.242 122.066 119.950 -0.210 0.000 2.377 63 F HA 0.401 4.928 4.527 -0.001 0.000 0.335 63 F C 0.855 176.562 175.800 -0.154 0.000 1.099 63 F CA -0.665 57.174 58.000 -0.268 0.000 1.072 63 F CB 0.874 39.465 39.000 -0.683 0.000 1.417 63 F HN 0.224 nan 8.300 nan 0.000 0.495 64 K N 1.836 122.339 120.400 0.172 0.000 2.606 64 K HA 0.298 4.618 4.320 -0.001 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 0.157 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 2.744 124.026 121.223 0.098 0.000 2.628 65 L HA -0.022 4.318 4.340 -0.001 0.000 0.274 65 L C -0.621 176.276 176.870 0.046 0.000 1.209 65 L CA 1.201 56.090 54.840 0.082 0.000 0.930 65 L CB 0.198 42.285 42.059 0.047 0.000 1.183 65 L HN 0.414 nan 8.230 nan 0.000 0.492 66 E N 2.042 122.219 120.200 -0.039 0.000 2.274 66 E HA 0.399 4.749 4.350 -0.001 0.000 0.269 66 E C -1.008 175.268 176.600 -0.540 0.000 0.891 66 E CA -0.459 55.843 56.400 -0.163 0.000 0.784 66 E CB 1.343 31.065 29.700 0.038 0.000 1.225 66 E HN 0.655 nan 8.360 nan 0.000 0.412 67 T N 0.007 114.274 114.554 -0.478 0.000 2.867 67 T HA 0.674 5.023 4.350 -0.001 0.000 0.282 67 T C -0.491 173.831 174.700 -0.630 0.000 1.000 67 T CA -0.649 61.155 62.100 -0.494 0.000 1.042 67 T CB 0.464 69.238 68.868 -0.157 0.000 0.973 67 T HN 0.186 nan 8.240 nan 0.000 0.465 68 F N 1.058 121.054 119.950 0.078 0.000 2.434 68 F HA 0.693 5.220 4.527 -0.001 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 1.840 40.881 39.000 0.068 0.000 1.234 68 F HN 1.058 nan 8.300 nan 0.000 0.439 69 G N 1.951 110.856 108.800 0.176 0.000 2.701 69 G HA2 0.390 4.350 3.960 -0.001 0.000 0.300 69 G HA3 0.390 4.350 3.960 -0.001 0.000 0.300 69 G C 0.066 175.022 174.900 0.094 0.000 1.410 69 G CA -0.653 44.517 45.100 0.118 0.000 1.014 69 G HN 0.596 nan 8.290 nan 0.000 0.509 70 E N 0.170 120.417 120.200 0.079 0.000 2.171 70 E HA -0.091 4.258 4.350 -0.001 0.000 0.197 70 E C 1.388 178.016 176.600 0.047 0.000 0.997 70 E CA 1.525 57.961 56.400 0.059 0.000 0.810 70 E CB 0.048 29.778 29.700 0.049 0.000 0.738 70 E HN 0.510 nan 8.360 nan 0.000 0.467 71 S N -1.363 114.365 115.700 0.047 0.000 2.661 71 S HA 0.316 4.786 4.470 -0.001 0.000 0.285 71 S C 0.556 175.176 174.600 0.034 0.000 1.138 71 S CA -0.904 57.319 58.200 0.038 0.000 0.855 71 S CB 1.375 64.600 63.200 0.042 0.000 1.136 71 S HN 0.062 nan 8.310 nan 0.000 0.484 72 L N 0.774 122.011 121.223 0.022 0.000 2.083 72 L HA -0.085 4.254 4.340 -0.001 0.000 0.209 72 L C 2.820 179.786 176.870 0.160 0.000 1.083 72 L CA 1.830 56.677 54.840 0.012 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 -0.079 120.206 120.200 0.141 0.000 2.051 73 E HA -0.311 4.039 4.350 -0.001 0.000 0.192 73 E C 2.014 178.702 176.600 0.148 0.000 0.991 73 E CA 1.580 58.068 56.400 0.147 0.000 0.799 73 E CB 0.027 29.775 29.700 0.080 0.000 0.748 73 E HN 0.452 nan 8.360 nan 0.000 0.449 74 E N 0.017 120.281 120.200 0.106 0.000 2.051 74 E HA -0.196 4.154 4.350 -0.001 0.000 0.192 74 E C 1.902 178.566 176.600 0.107 0.000 0.991 74 E CA 1.286 57.743 56.400 0.096 0.000 0.799 74 E CB 0.046 29.792 29.700 0.076 0.000 0.748 74 E HN 0.284 nan 8.360 nan 0.000 0.449 75 N N -0.532 118.231 118.700 0.105 0.000 2.270 75 N HA -0.138 4.602 4.740 -0.001 0.000 0.181 75 N C 1.559 177.134 175.510 0.109 0.000 1.016 75 N CA 0.817 53.936 53.050 0.114 0.000 0.870 75 N CB -0.148 38.436 38.487 0.161 0.000 0.979 75 N HN 0.264 nan 8.380 nan 0.000 0.431 76 Y N 1.424 121.818 120.300 0.158 0.000 2.314 76 Y HA -0.102 4.448 4.550 -0.001 0.000 0.293 76 Y C 2.658 178.567 175.900 0.015 0.000 1.129 76 Y CA 0.991 59.153 58.100 0.104 0.000 1.201 76 Y CB -0.176 38.344 38.460 0.099 0.000 0.999 76 Y HN 0.020 nan 8.280 nan 0.000 0.541 77 Q N 0.181 120.096 119.800 0.192 0.000 2.230 77 Q HA -0.083 4.256 4.340 -0.001 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 0.128 0.000 0.866 77 Q CB -0.381 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 -0.929 120.342 121.223 0.080 0.000 2.072 78 L HA -0.094 4.246 4.340 -0.001 0.000 0.205 78 L C 2.169 179.027 176.870 -0.021 0.000 1.079 78 L CA 0.688 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 -0.521 118.975 119.600 -0.173 0.000 2.156 79 M HA -0.207 4.272 4.480 -0.001 0.000 0.264 79 M C 2.276 178.518 176.300 -0.095 0.000 1.067 79 M CA 1.562 56.703 55.300 -0.264 0.000 1.131 79 M CB -0.817 31.401 32.600 -0.636 0.000 1.368 79 M HN 0.158 nan 8.290 nan 0.000 0.416 80 K N 0.276 120.665 120.400 -0.018 0.000 2.057 80 K HA -0.189 4.131 4.320 -0.001 0.000 0.207 80 K C 1.336 177.960 176.600 0.038 0.000 1.049 80 K CA 1.646 57.947 56.287 0.023 0.000 0.931 80 K CB 0.124 32.659 32.500 0.058 0.000 0.714 80 K HN 0.153 nan 8.250 nan 0.000 0.440 81 D N 0.109 120.565 120.400 0.094 0.000 2.075 81 D HA -0.145 4.494 4.640 -0.001 0.000 0.196 81 D C 1.595 177.944 176.300 0.081 0.000 0.985 81 D CA 0.954 55.066 54.000 0.187 0.000 0.834 81 D CB -0.483 40.546 40.800 0.382 0.000 0.987 81 D HN 0.131 nan 8.370 nan 0.000 0.452 82 F N 1.395 121.132 119.950 -0.355 0.000 2.091 82 F HA -0.253 4.274 4.527 -0.000 0.000 0.299 82 F C 2.149 177.658 175.800 -0.485 0.000 1.103 82 F CA 1.226 58.672 58.000 -0.923 0.000 1.228 82 F CB -0.303 38.097 39.000 -0.999 0.000 0.984 82 F HN -0.181 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 -0.311 3.809 4.120 -0.001 0.000 0.245 83 V C 2.131 178.109 176.094 -0.192 0.000 1.043 83 V CA 2.129 64.294 62.300 -0.225 0.000 1.014 83 V CB -0.970 30.790 31.823 -0.104 0.000 0.645 83 V HN 0.300 nan 8.190 nan 0.000 0.447 84 N N 0.624 119.259 118.700 -0.108 0.000 2.104 84 N HA -0.177 4.563 4.740 -0.001 0.000 0.190 84 N C 1.498 176.966 175.510 -0.069 0.000 1.024 84 N CA 1.669 54.683 53.050 -0.059 0.000 0.853 84 N CB -0.559 37.923 38.487 -0.009 0.000 1.008 84 N HN 0.466 nan 8.380 nan 0.000 0.424 85 D N 0.179 120.526 120.400 -0.088 0.000 2.178 85 D HA -0.048 4.592 4.640 -0.001 0.000 0.201 85 D C 1.929 178.141 176.300 -0.147 0.000 0.980 85 D CA 0.548 54.515 54.000 -0.056 0.000 0.842 85 D CB -0.136 40.724 40.800 0.100 0.000 0.948 85 D HN 0.332 nan 8.370 nan 0.000 0.472 86 I N -0.041 120.361 120.570 -0.279 0.000 2.333 86 I HA -0.157 4.012 4.170 -0.001 0.000 0.246 86 I C 2.117 178.177 176.117 -0.095 0.000 1.106 86 I CA 0.507 61.679 61.300 -0.213 0.000 1.411 86 I CB -0.004 37.825 38.000 -0.285 0.000 1.082 86 I HN -0.026 nan 8.210 nan 0.000 0.420 87 L N 0.349 121.517 121.223 -0.092 0.000 2.141 87 L HA -0.156 4.183 4.340 -0.001 0.000 0.209 87 L C 2.806 179.661 176.870 -0.026 0.000 1.094 87 L CA 1.374 56.187 54.840 -0.046 0.000 0.763 87 L CB -0.701 41.330 42.059 -0.046 0.000 0.908 87 L HN 0.331 nan 8.230 nan 0.000 0.437 88 S N -0.822 114.860 115.700 -0.030 0.000 2.383 88 S HA -0.105 4.365 4.470 -0.001 0.000 0.229 88 S C 0.992 175.583 174.600 -0.016 0.000 1.030 88 S CA 0.848 59.039 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 0.186 nan 8.310 nan 0.000 0.467 89 K N 1.989 122.370 120.400 -0.032 0.000 2.130 89 K HA 0.259 4.579 4.320 -0.001 0.000 0.268 89 K C 1.023 177.616 176.600 -0.010 0.000 0.983 89 K CA -0.377 55.880 56.287 -0.051 0.000 0.893 89 K CB 1.538 33.964 32.500 -0.123 0.000 1.066 89 K HN 0.499 nan 8.250 nan 0.000 0.450 90 K N 1.326 121.752 120.400 0.042 0.000 2.209 90 K HA -0.108 4.212 4.320 -0.001 0.000 0.204 90 K C 0.320 177.070 176.600 0.250 0.000 1.048 90 K CA 1.176 57.546 56.287 0.139 0.000 0.940 90 K CB -0.361 32.244 32.500 0.176 0.000 0.729 90 K HN 0.492 nan 8.250 nan 0.000 0.451 91 F N -1.898 118.072 119.950 0.034 0.000 2.641 91 F HA 0.603 5.129 4.527 -0.001 0.000 0.308 91 F C -1.538 174.297 175.800 0.057 0.000 1.105 91 F CA -1.504 56.528 58.000 0.054 0.000 0.964 91 F CB 1.572 40.602 39.000 0.051 0.000 1.294 91 F HN -0.336 nan 8.300 nan 0.000 0.442 92 V N 1.957 121.931 119.914 0.101 0.000 2.540 92 V HA 0.476 4.595 4.120 -0.001 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 2.167 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 6.310 120.930 114.554 0.110 0.000 2.728 93 T HA 0.414 4.764 4.350 -0.001 0.000 0.296 93 T C -0.339 174.522 174.700 0.269 0.000 0.940 93 T CA -0.054 62.176 62.100 0.216 0.000 1.013 93 T CB 0.652 69.637 68.868 0.195 0.000 0.912 93 T HN 0.428 nan 8.240 nan 0.000 0.484 94 L N 3.986 125.351 121.223 0.236 0.000 2.265 94 L HA 0.433 4.772 4.340 -0.001 0.000 0.288 94 L C 0.239 177.351 176.870 0.404 0.000 1.058 94 L CA -0.269 54.732 54.840 0.268 0.000 0.809 94 L CB 0.701 42.846 42.059 0.144 0.000 1.179 94 L HN 0.597 nan 8.230 nan 0.000 0.429 95 E N 4.093 124.541 120.200 0.413 0.000 2.200 95 E HA 0.126 4.476 4.350 -0.001 0.000 0.283 95 E C -1.796 174.941 176.600 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 4.192 124.442 120.300 -0.085 0.000 2.342 96 Y HA 0.273 4.822 4.550 -0.001 0.000 0.338 96 Y C -0.958 174.801 175.900 -0.235 0.000 0.965 96 Y CA -0.907 57.102 58.100 -0.151 0.000 1.159 96 Y CB 1.177 39.446 38.460 -0.318 0.000 1.157 96 Y HN 0.582 nan 8.280 nan 0.000 0.486 97 Q N 4.176 123.768 119.800 -0.347 0.000 2.356 97 Q HA 0.681 5.020 4.340 -0.001 0.000 0.270 97 Q C -1.096 174.492 176.000 -0.686 0.000 1.058 97 Q CA -0.599 54.923 55.803 -0.468 0.000 0.802 97 Q CB 1.997 30.573 28.738 -0.271 0.000 1.303 97 Q HN 0.845 nan 8.270 nan 0.000 0.444 98 T N -1.277 112.750 114.554 -0.878 0.000 2.696 98 T HA 0.313 4.662 4.350 -0.001 0.000 0.291 98 T C 0.482 174.811 174.700 -0.618 0.000 1.095 98 T CA -0.657 60.931 62.100 -0.852 0.000 1.026 98 T CB 0.977 69.058 68.868 -1.312 0.000 1.390 98 T HN 0.605 nan 8.240 nan 0.000 0.513 99 E N 0.041 119.966 120.200 -0.459 0.000 2.118 99 E HA -0.091 4.258 4.350 -0.001 0.000 0.195 99 E C 1.851 178.280 176.600 -0.284 0.000 0.992 99 E CA 1.862 58.084 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 -2.022 118.322 120.570 -0.376 0.000 3.035 100 I HA 0.136 4.305 4.170 -0.001 0.000 0.271 100 I C 0.487 176.512 176.117 -0.153 0.000 1.190 100 I CA -0.119 61.047 61.300 -0.222 0.000 1.472 100 I CB 0.187 38.132 38.000 -0.093 0.000 1.116 100 I HN -0.117 nan 8.210 nan 0.000 0.443 101 F N 0.078 119.895 119.950 -0.222 0.000 2.643 101 F HA 0.631 5.158 4.527 -0.001 0.000 0.314 101 F C -0.488 175.137 175.800 -0.293 0.000 1.096 101 F CA -1.275 56.584 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 2.736 122.580 119.800 0.072 0.000 3.300 102 Q HA 0.476 4.815 4.340 -0.001 0.000 0.271 102 Q C -1.242 174.654 176.000 -0.172 0.000 0.926 102 Q CA -0.558 55.189 55.803 -0.093 0.000 0.788 102 Q CB 1.414 30.100 28.738 -0.087 0.000 1.385 102 Q HN 0.796 nan 8.270 nan 0.000 0.424 103 V N -0.820 118.997 119.914 -0.161 0.000 3.214 103 V HA 0.567 4.687 4.120 -0.001 0.000 0.306 103 V C -0.715 175.194 176.094 -0.307 0.000 1.078 103 V CA -0.282 61.918 62.300 -0.167 0.000 1.077 103 V CB 0.540 32.231 31.823 -0.219 0.000 1.121 103 V HN 0.370 nan 8.190 nan 0.000 0.468 104 Y N -0.052 120.252 120.300 0.007 0.000 2.524 104 Y HA 0.800 5.350 4.550 -0.000 0.000 0.347 104 Y C 0.156 176.028 175.900 -0.045 0.000 1.005 104 Y CA -0.317 57.707 58.100 -0.126 0.000 1.025 104 Y CB 2.292 40.355 38.460 -0.663 0.000 1.275 104 Y HN 1.037 nan 8.280 nan 0.000 0.460 105 A N 1.715 124.719 122.820 0.306 0.000 2.356 105 A HA 0.575 4.894 4.320 -0.001 0.000 0.310 105 A C -1.535 176.218 177.584 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 2.510 123.132 120.400 0.370 0.000 2.316 106 D HA 0.463 5.102 4.640 -0.001 0.000 0.245 106 D C -0.312 176.120 176.300 0.220 0.000 1.171 106 D CA 0.586 54.809 54.000 0.372 0.000 0.856 106 D CB 1.050 42.043 40.800 0.322 0.000 1.090 106 D HN 0.424 nan 8.370 nan 0.000 0.476 107 L N 0.879 122.233 121.223 0.219 0.000 2.323 107 L HA 0.788 5.127 4.340 -0.001 0.000 0.265 107 L C -0.040 177.000 176.870 0.283 0.000 1.012 107 L CA -1.181 53.756 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 0.264 nan 8.230 nan 0.000 0.427 108 A N 2.050 125.062 122.820 0.319 0.000 2.371 108 A HA 0.526 4.846 4.320 -0.001 0.000 0.311 108 A C -0.868 176.901 177.584 0.309 0.000 1.068 108 A CA -0.522 51.684 52.037 0.283 0.000 0.744 108 A CB 1.617 20.720 19.000 0.172 0.000 1.239 108 A HN 0.604 nan 8.150 nan 0.000 0.435 109 L N 3.010 124.348 121.223 0.191 0.000 2.530 109 L HA 0.255 4.594 4.340 -0.001 0.000 0.273 109 L C 1.074 177.902 176.870 -0.071 0.000 1.141 109 L CA 0.862 55.672 54.840 -0.049 0.000 0.905 109 L CB 0.686 42.684 42.059 -0.101 0.000 1.202 109 L HN 0.932 nan 8.230 nan 0.000 0.473 110 A N 4.711 127.452 122.820 -0.132 0.000 1.901 110 A HA 0.053 4.372 4.320 -0.001 0.000 0.210 110 A C 0.418 177.937 177.584 -0.108 0.000 1.208 110 A CA 0.677 52.664 52.037 -0.083 0.000 0.644 110 A CB 0.102 19.069 19.000 -0.055 0.000 0.863 110 A HN 0.785 nan 8.150 nan 0.000 0.454 111 D N -2.587 117.712 120.400 -0.168 0.000 2.836 111 D HA 0.432 5.071 4.640 -0.001 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 42.717 40.800 -0.094 0.000 1.656 111 D HN 0.196 nan 8.370 nan 0.000 0.511 112 V N 2.611 122.450 119.914 -0.124 0.000 2.709 112 V HA 0.799 4.918 4.120 -0.001 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 2.036 33.794 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 -0.001 0.000 0.281 113 T C -0.755 173.979 174.700 0.057 0.000 1.007 113 T CA -0.762 61.344 62.100 0.010 0.000 1.009 113 T CB 1.671 70.542 68.868 0.006 0.000 0.983 113 T HN 0.739 nan 8.240 nan 0.000 0.455 114 K N 2.152 122.605 120.400 0.089 0.000 2.545 114 K HA 0.540 4.860 4.320 -0.001 0.000 0.252 114 K C -0.743 175.946 176.600 0.149 0.000 0.948 114 K CA -0.499 55.902 56.287 0.191 0.000 0.827 114 K CB 1.431 34.052 32.500 0.202 0.000 1.128 114 K HN 1.004 nan 8.250 nan 0.000 0.429 115 T N -0.411 114.210 114.554 0.111 0.000 2.907 115 T HA 0.357 4.707 4.350 -0.001 0.000 0.290 115 T C 0.256 174.761 174.700 -0.326 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 -0.008 119.938 120.200 -0.423 0.000 2.394 116 E HA 0.225 4.574 4.350 -0.001 0.000 0.191 116 E C 0.608 176.645 176.600 -0.937 0.000 1.044 116 E CA -0.474 55.437 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 1.189 109.530 108.800 -0.765 0.000 2.977 117 G HA2 0.180 4.140 3.960 -0.001 0.000 0.306 117 G HA3 0.180 4.140 3.960 -0.001 0.000 0.306 117 G C -0.649 173.951 174.900 -0.500 0.000 0.885 117 G CA -0.295 44.523 45.100 -0.470 0.000 1.649 117 G HN 0.118 nan 8.290 nan 0.000 0.514 118 Y N 0.967 121.152 120.300 -0.192 0.000 2.310 118 Y HA 0.480 5.030 4.550 -0.001 0.000 0.326 118 Y C 1.436 177.258 175.900 -0.131 0.000 1.151 118 Y CA -0.427 57.530 58.100 -0.238 0.000 1.195 118 Y CB 1.748 40.028 38.460 -0.300 0.000 1.210 118 Y HN 0.429 nan 8.280 nan 0.000 0.483 119 G N 2.341 111.174 108.800 0.055 0.000 3.152 119 G HA2 0.171 4.130 3.960 -0.001 0.000 0.157 119 G HA3 0.171 4.130 3.960 -0.001 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 0.405 nan 8.290 nan 0.000 0.528 120 K N 1.575 122.003 120.400 0.047 0.000 2.211 120 K HA 0.218 4.537 4.320 -0.001 0.000 0.275 120 K C -0.505 176.117 176.600 0.037 0.000 1.024 120 K CA -0.482 55.830 56.287 0.041 0.000 0.887 120 K CB 1.126 33.653 32.500 0.046 0.000 1.084 120 K HN 0.482 nan 8.250 nan 0.000 0.463 121 N N 1.285 119.997 118.700 0.020 0.000 2.747 121 N HA -0.168 4.572 4.740 -0.001 0.000 0.249 121 N C 0.186 175.675 175.510 -0.034 0.000 1.107 121 N CA 1.185 54.240 53.050 0.008 0.000 0.707 121 N CB -1.305 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 0.402 109.153 108.800 -0.080 0.000 2.392 122 G HA2 -0.271 3.689 3.960 -0.001 0.000 0.290 122 G HA3 -0.271 3.689 3.960 -0.001 0.000 0.290 122 G C 0.223 174.972 174.900 -0.252 0.000 1.032 122 G CA 0.579 45.521 45.100 -0.263 0.000 1.269 122 G HN 0.948 nan 8.290 nan 0.000 0.511 123 T N -0.989 113.517 114.554 -0.081 0.000 2.749 123 T HA 0.662 5.011 4.350 -0.001 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 1.293 70.198 68.868 0.061 0.000 0.924 123 T HN 0.298 nan 8.240 nan 0.000 0.456 124 F N 2.001 121.944 119.950 -0.011 0.000 2.459 124 F HA 0.433 4.960 4.527 -0.001 0.000 0.346 124 F C 1.321 177.099 175.800 -0.037 0.000 1.128 124 F CA -0.016 57.991 58.000 0.012 0.000 1.268 124 F CB 1.150 40.131 39.000 -0.032 0.000 1.161 124 F HN 0.644 nan 8.300 nan 0.000 0.583 125 S N 3.005 118.796 115.700 0.152 0.000 2.383 125 S HA 0.321 4.791 4.470 -0.001 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 2.063 122.321 120.200 0.097 0.000 2.355 126 E HA 0.491 4.840 4.350 -0.001 0.000 0.261 126 E C -0.937 175.688 176.600 0.042 0.000 0.943 126 E CA -0.921 55.522 56.400 0.072 0.000 0.806 126 E CB 1.273 31.032 29.700 0.097 0.000 1.286 126 E HN 0.450 nan 8.360 nan 0.000 0.424 127 K N 0.935 121.342 120.400 0.012 0.000 2.235 127 K HA 0.521 4.841 4.320 -0.001 0.000 0.266 127 K C -0.424 176.143 176.600 -0.055 0.000 0.980 127 K CA -0.411 55.867 56.287 -0.016 0.000 0.849 127 K CB 1.544 34.029 32.500 -0.024 0.000 1.098 127 K HN 0.365 nan 8.250 nan 0.000 0.445 128 I N 2.855 123.373 120.570 -0.087 0.000 2.354 128 I HA 0.210 4.380 4.170 -0.001 0.000 0.286 128 I C -0.954 175.023 176.117 -0.234 0.000 1.007 128 I CA -0.156 61.032 61.300 -0.188 0.000 1.167 128 I CB 1.118 39.014 38.000 -0.174 0.000 1.320 128 I HN 0.533 nan 8.210 nan 0.000 0.458 129 T N 7.095 121.479 114.554 -0.283 0.000 2.829 129 T HA 0.515 4.865 4.350 -0.001 0.000 0.282 129 T C -0.676 173.827 174.700 -0.328 0.000 0.990 129 T CA -0.142 61.833 62.100 -0.208 0.000 1.028 129 T CB 0.854 69.643 68.868 -0.131 0.000 0.951 129 T HN 0.265 nan 8.240 nan 0.000 0.460 130 F N 0.908 120.847 119.950 -0.019 0.000 2.546 130 F HA 0.390 4.916 4.527 -0.001 0.000 0.320 130 F C 0.370 176.165 175.800 -0.010 0.000 1.076 130 F CA -1.089 56.920 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 2.851 123.379 120.400 0.213 0.000 2.177 131 D HA 0.314 4.953 4.640 -0.001 0.000 0.247 131 D C -0.203 176.158 176.300 0.101 0.000 1.063 131 D CA -0.140 53.925 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 0.136 nan 8.370 nan 0.000 0.445 132 I N 3.579 124.170 120.570 0.035 0.000 2.396 132 I HA 0.094 4.264 4.170 -0.001 0.000 0.289 132 I C 1.498 177.618 176.117 0.005 0.000 1.056 132 I CA 0.043 61.341 61.300 -0.004 0.000 1.365 132 I CB 0.831 38.792 38.000 -0.065 0.000 1.407 132 I HN 0.353 nan 8.210 nan 0.000 0.509 133 I N 4.344 124.926 120.570 0.019 0.000 2.522 133 I HA -0.005 4.165 4.170 -0.001 0.000 0.240 133 I C 0.548 176.674 176.117 0.016 0.000 1.078 133 I CA 1.074 62.376 61.300 0.002 0.000 1.422 133 I CB 0.158 38.139 38.000 -0.033 0.000 1.188 133 I HN 0.506 nan 8.210 nan 0.000 0.442 134 T N 2.133 116.724 114.554 0.062 0.000 2.937 134 T HA 0.250 4.599 4.350 -0.001 0.000 0.297 134 T C -0.566 174.175 174.700 0.069 0.000 0.991 134 T CA -0.640 61.519 62.100 0.097 0.000 0.990 134 T CB 1.941 70.946 68.868 0.229 0.000 0.991 134 T HN -0.015 nan 8.240 nan 0.000 0.440 135 K N 2.814 123.164 120.400 -0.083 0.000 2.211 135 K HA 0.297 4.617 4.320 -0.001 0.000 0.275 135 K C -0.818 175.679 176.600 -0.171 0.000 1.024 135 K CA -0.589 55.483 56.287 -0.357 0.000 0.887 135 K CB 0.630 32.801 32.500 -0.549 0.000 1.084 135 K HN 0.800 nan 8.250 nan 0.000 0.463 136 W N 3.524 124.897 121.300 0.122 0.000 3.091 136 W HA -0.283 4.377 4.660 -0.001 0.000 0.448 136 W C -0.620 176.009 176.519 0.183 0.000 1.848 136 W CA -0.115 57.277 57.345 0.078 0.000 0.462 136 W CB -1.580 27.866 29.460 -0.023 0.000 2.859 136 W HN 0.568 nan 8.180 nan 0.000 0.422 137 Y N 0.309 120.879 120.300 0.450 0.000 2.534 137 Y HA 0.793 5.343 4.550 -0.000 0.000 0.345 137 Y C -0.168 176.003 175.900 0.451 0.000 1.031 137 Y CA -1.492 56.842 58.100 0.391 0.000 1.022 137 Y CB 1.256 39.997 38.460 0.469 0.000 1.292 137 Y HN 0.245 nan 8.280 nan 0.000 0.459 138 T N 0.773 115.655 114.554 0.548 0.000 2.733 138 T HA 0.307 4.656 4.350 -0.001 0.000 0.294 138 T C -1.336 173.694 174.700 0.551 0.000 0.956 138 T CA -0.388 61.983 62.100 0.453 0.000 0.987 138 T CB 0.196 69.235 68.868 0.284 0.000 0.920 138 T HN 0.713 nan 8.240 nan 0.000 0.470 139 Y N 3.154 123.708 120.300 0.424 0.000 2.518 139 Y HA 0.457 5.006 4.550 -0.001 0.000 0.344 139 Y C 0.148 176.184 175.900 0.226 0.000 0.982 139 Y CA -0.630 57.639 58.100 0.281 0.000 1.234 139 Y CB 0.330 38.802 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 4.566 4.350 -0.001 0.000 0.266 140 E C -1.254 175.274 176.600 -0.119 0.000 0.920 140 E CA -1.491 54.883 56.400 -0.044 0.000 0.788 140 E CB 1.343 31.082 29.700 0.064 0.000 1.279 140 E HN 0.384 nan 8.360 nan 0.000 0.438 141 N N 2.088 120.767 118.700 -0.034 0.000 2.422 141 N HA 0.141 4.880 4.740 -0.001 0.000 0.264 141 N C -1.311 174.236 175.510 0.062 0.000 1.063 141 N CA -0.183 52.872 53.050 0.009 0.000 0.959 141 N CB 0.541 39.044 38.487 0.027 0.000 1.087 141 N HN 0.356 nan 8.380 nan 0.000 0.483 142 L N 3.902 125.209 121.223 0.141 0.000 2.264 142 L HA 0.497 4.836 4.340 -0.001 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 4.214 118.792 114.554 0.040 0.000 2.906 143 T HA 0.428 4.778 4.350 -0.001 0.000 0.295 143 T C -0.208 174.187 174.700 -0.510 0.000 1.061 143 T CA -0.463 61.517 62.100 -0.201 0.000 1.000 143 T CB 1.522 70.254 68.868 -0.227 0.000 1.103 143 T HN 0.396 nan 8.240 nan 0.000 0.486 144 F N 0.344 119.574 119.950 -1.200 0.000 2.440 144 F HA 0.675 5.201 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 -0.831 56.443 58.000 -1.210 0.000 1.252 144 F CB -0.100 37.856 39.000 -1.741 0.000 1.214 144 F HN 0.358 nan 8.300 nan 0.000 0.578 145 D N 0.475 120.644 120.400 -0.386 0.000 2.350 145 D HA 0.441 5.081 4.640 -0.001 0.000 0.245 145 D C -1.189 175.041 176.300 -0.116 0.000 1.036 145 D CA -0.765 53.045 54.000 -0.316 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 1.127 121.448 120.400 -0.131 0.000 2.156 146 K HA 0.542 4.862 4.320 -0.001 0.000 0.254 146 K C -1.090 175.497 176.600 -0.022 0.000 0.950 146 K CA -0.625 55.660 56.287 -0.003 0.000 0.849 146 K CB 0.841 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 3.493 124.063 120.570 0.000 0.000 2.378 147 I HA 0.332 4.501 4.170 -0.001 0.000 0.291 147 I C -0.308 175.801 176.117 -0.013 0.000 0.992 147 I CA -0.550 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 3.797 123.586 119.800 -0.018 0.000 2.309 148 Q HA 0.386 4.726 4.340 -0.001 0.000 0.264 148 Q C -0.546 175.443 176.000 -0.018 0.000 1.008 148 Q CA -0.997 54.798 55.803 -0.012 0.000 0.853 148 Q CB 2.269 31.003 28.738 -0.006 0.000 1.314 148 Q HN 0.403 nan 8.270 nan 0.000 0.448 149 N N 0.723 119.416 118.700 -0.012 0.000 2.492 149 N HA 0.094 4.833 4.740 -0.001 0.000 0.262 149 N C -0.144 175.380 175.510 0.023 0.000 1.202 149 N CA 0.277 53.312 53.050 -0.025 0.000 0.926 149 N CB 0.857 39.352 38.487 0.013 0.000 1.078 149 N HN 0.701 nan 8.380 nan 0.000 0.454 150 G N 1.470 110.279 108.800 0.015 0.000 2.527 150 G HA2 0.103 4.062 3.960 -0.001 0.000 0.248 150 G HA3 0.103 4.062 3.960 -0.001 0.000 0.248 150 G C -0.016 174.961 174.900 0.128 0.000 1.231 150 G CA -0.433 44.700 45.100 0.055 0.000 0.838 150 G HN 0.459 nan 8.290 nan 0.000 0.570 151 K N -0.159 120.297 120.400 0.092 0.000 2.355 151 K HA 0.214 4.534 4.320 -0.001 0.000 0.270 151 K C -0.108 176.549 176.600 0.096 0.000 1.003 151 K CA -0.349 55.991 56.287 0.088 0.000 0.957 151 K CB 1.303 33.830 32.500 0.045 0.000 0.939 151 K HN 0.166 nan 8.250 nan 0.000 0.482 152 V N 4.623 124.570 119.914 0.055 0.000 2.432 152 V HA 0.253 4.372 4.120 -0.001 0.000 0.271 152 V C 0.163 176.253 176.094 -0.006 0.000 1.046 152 V CA -0.364 61.939 62.300 0.006 0.000 0.945 152 V CB 0.204 31.964 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 0.623 4.792 4.170 -0.001 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 1.896 39.898 38.000 0.003 0.000 1.267 153 I HN 0.644 nan 8.210 nan 0.000 0.431 154 A N 4.229 127.038 122.820 -0.019 0.000 2.492 154 A HA 0.508 4.828 4.320 -0.001 0.000 0.254 154 A C 1.222 178.798 177.584 -0.013 0.000 1.091 154 A CA 0.815 52.840 52.037 -0.020 0.000 0.768 154 A CB -0.376 18.615 19.000 -0.015 0.000 1.028 154 A HN 1.270 nan 8.150 nan 0.000 0.498 155 G N 1.736 110.527 108.800 -0.016 0.000 2.336 155 G HA2 -0.315 3.644 3.960 -0.001 0.000 0.233 155 G HA3 -0.315 3.644 3.960 -0.001 0.000 0.233 155 G C 1.093 175.991 174.900 -0.003 0.000 1.053 155 G CA 0.764 45.860 45.100 -0.006 0.000 0.625 155 G HN 0.592 nan 8.290 nan 0.000 0.511 156 M N 0.677 120.273 119.600 -0.007 0.000 2.357 156 M HA 0.192 4.671 4.480 -0.001 0.000 0.266 156 M C 1.046 177.340 176.300 -0.010 0.000 1.095 156 M CA 0.967 56.265 55.300 -0.004 0.000 1.156 156 M CB 0.112 32.712 32.600 -0.000 0.000 1.365 156 M HN 0.222 nan 8.290 nan 0.000 0.447 157 S N 0.870 116.555 115.700 -0.024 0.000 2.617 157 S HA 0.220 4.690 4.470 -0.001 0.000 0.283 157 S C 0.003 174.520 174.600 -0.139 0.000 1.189 157 S CA -0.681 57.497 58.200 -0.037 0.000 1.036 157 S CB 1.633 64.830 63.200 -0.005 0.000 1.014 157 S HN 0.136 nan 8.310 nan 0.000 0.522 158 K N 2.665 122.934 120.400 -0.218 0.000 2.228 158 K HA 0.316 4.636 4.320 -0.001 0.000 0.284 158 K C -0.803 175.520 176.600 -0.462 0.000 1.088 158 K CA 0.025 55.987 56.287 -0.542 0.000 0.941 158 K CB -0.756 31.302 32.500 -0.735 0.000 1.158 158 K HN 0.565 nan 8.250 nan 0.000 0.438 159 I N 0.411 120.690 120.570 -0.485 0.000 2.913 159 I HA 0.297 4.467 4.170 -0.001 0.000 0.302 159 I C -1.425 174.477 176.117 -0.359 0.000 1.246 159 I CA -1.241 59.854 61.300 -0.343 0.000 1.010 159 I CB 1.398 39.297 38.000 -0.167 0.000 1.259 159 I HN 0.200 nan 8.210 nan 0.000 0.434 160 Y N 3.133 123.412 120.300 -0.034 0.000 2.804 160 Y HA 0.729 5.279 4.550 -0.001 0.000 0.330 160 Y C 0.827 176.727 175.900 -0.001 0.000 1.092 160 Y CA -0.351 57.762 58.100 0.022 0.000 1.315 160 Y CB 1.063 39.541 38.460 0.029 0.000 1.188 160 Y HN 0.830 nan 8.280 nan 0.000 0.512 161 G N -0.056 108.796 108.800 0.088 0.000 2.887 161 G HA2 0.606 4.566 3.960 -0.001 0.000 0.277 161 G HA3 0.606 4.566 3.960 -0.001 0.000 0.277 161 G C 0.432 175.357 174.900 0.042 0.000 1.346 161 G CA -0.277 44.852 45.100 0.047 0.000 1.058 161 G HN 0.871 nan 8.290 nan 0.000 0.535 162 G N -0.757 108.056 108.800 0.023 0.000 2.556 162 G HA2 -0.041 3.918 3.960 -0.001 0.000 0.283 162 G HA3 -0.041 3.918 3.960 -0.001 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 -0.100 114.465 114.554 0.018 0.000 2.888 163 T HA 0.615 4.965 4.350 -0.001 0.000 0.301 163 T C 0.692 175.405 174.700 0.021 0.000 1.001 163 T CA 0.680 62.789 62.100 0.016 0.000 1.147 163 T CB 1.209 70.084 68.868 0.012 0.000 0.931 163 T HN 2.166 nan 8.240 nan 0.000 0.541 164 A N 4.857 127.686 122.820 0.015 0.000 2.498 164 A HA 0.465 4.785 4.320 -0.001 0.000 0.239 164 A C -0.887 176.703 177.584 0.009 0.000 1.068 164 A CA -1.196 50.848 52.037 0.012 0.000 0.766 164 A CB -0.534 18.469 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 0.301 177.615 177.300 0.024 0.000 1.856 165 P CA 0.701 63.798 63.100 -0.004 0.000 0.962 165 P CB -0.299 31.382 31.700 -0.032 0.000 1.785 166 G N 1.378 110.220 108.800 0.070 0.000 2.730 166 G HA2 -0.034 3.925 3.960 -0.001 0.000 0.686 166 G HA3 -0.034 3.925 3.960 -0.001 0.000 0.686 166 G C -1.074 173.931 174.900 0.176 0.000 1.343 166 G CA -0.624 44.569 45.100 0.156 0.000 0.826 166 G HN 0.844 nan 8.290 nan 0.000 0.582 167 N N -1.545 117.260 118.700 0.174 0.000 2.521 167 N HA 0.600 5.340 4.740 -0.001 0.000 0.269 167 N C -0.959 174.586 175.510 0.057 0.000 1.079 167 N CA -0.689 52.418 53.050 0.094 0.000 0.980 167 N CB 1.252 39.757 38.487 0.030 0.000 1.667 167 N HN 1.660 nan 8.380 nan 0.000 0.498 168 Y N -0.168 120.055 120.300 -0.128 0.000 2.338 168 Y HA 0.626 5.176 4.550 -0.001 0.000 0.333 168 Y C -1.196 174.598 175.900 -0.178 0.000 0.968 168 Y CA -0.977 56.978 58.100 -0.242 0.000 1.123 168 Y CB 1.671 39.835 38.460 -0.493 0.000 1.165 168 Y HN 0.316 nan 8.280 nan 0.000 0.452 169 K N 4.306 124.663 120.400 -0.072 0.000 2.159 169 K HA 0.275 4.594 4.320 -0.001 0.000 0.266 169 K C -1.550 175.055 176.600 0.008 0.000 0.975 169 K CA -0.882 55.379 56.287 -0.044 0.000 0.865 169 K CB 1.654 34.158 32.500 0.008 0.000 1.087 169 K HN 0.757 nan 8.250 nan 0.000 0.446 170 Y N 2.641 122.967 120.300 0.044 0.000 2.486 170 Y HA 0.171 4.720 4.550 -0.001 0.000 0.348 170 Y C 0.550 176.479 175.900 0.048 0.000 1.000 170 Y CA -0.185 57.971 58.100 0.094 0.000 1.253 170 Y CB 0.090 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 1.892 122.556 120.570 0.157 0.000 3.573 171 I HA 0.442 4.612 4.170 -0.001 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 0.161 nan 8.210 nan 0.000 0.525 172 K N 0.831 121.260 120.400 0.050 0.000 2.404 172 K HA 0.555 4.875 4.320 -0.001 0.000 0.257 172 K C 0.118 176.731 176.600 0.021 0.000 1.026 172 K CA 0.498 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 1.739 110.547 108.800 0.013 0.000 2.490 173 G HA2 -0.395 3.565 3.960 -0.001 0.000 0.214 173 G HA3 -0.395 3.565 3.960 -0.001 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 -0.843 113.713 114.554 0.003 0.000 2.939 174 T HA 0.325 4.675 4.350 -0.001 0.000 0.254 174 T C 2.027 176.724 174.700 -0.005 0.000 1.041 174 T CA 1.710 63.810 62.100 -0.000 0.000 1.142 174 T CB -0.273 68.598 68.868 0.006 0.000 0.874 174 T HN 1.737 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 -0.001 0.000 0.538 175 S C 0.193 174.808 174.600 0.025 0.000 0.923 175 S CA 1.826 60.038 58.200 0.019 0.000 3.397 175 S CB -1.468 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 0.995 121.199 120.300 -0.160 0.000 2.338 176 Y HA 0.685 5.235 4.550 -0.001 0.000 0.333 176 Y C -0.395 175.341 175.900 -0.273 0.000 0.968 176 Y CA -0.171 57.779 58.100 -0.249 0.000 1.123 176 Y CB 1.504 39.742 38.460 -0.371 0.000 1.165 176 Y HN 0.537 nan 8.280 nan 0.000 0.452 177 T N 1.620 116.100 114.554 -0.124 0.000 2.812 177 T HA 0.447 4.797 4.350 -0.001 0.000 0.282 177 T C -0.947 173.722 174.700 -0.051 0.000 0.990 177 T CA -0.679 61.347 62.100 -0.123 0.000 0.960 177 T CB 0.360 69.204 68.868 -0.041 0.000 0.948 177 T HN 0.565 nan 8.240 nan 0.000 0.438 178 Y N 3.275 123.605 120.300 0.050 0.000 2.717 178 Y HA 0.106 4.655 4.550 -0.000 0.000 0.330 178 Y C 1.771 177.699 175.900 0.046 0.000 1.217 178 Y CA -0.412 57.728 58.100 0.067 0.000 1.506 178 Y CB 0.074 38.541 38.460 0.011 0.000 1.268 178 Y HN 0.861 nan 8.280 nan 0.000 0.561 179 Y N 1.617 121.986 120.300 0.116 0.000 2.114 179 Y HA 0.175 4.725 4.550 -0.001 0.000 0.284 179 Y C 1.223 177.157 175.900 0.058 0.000 1.143 179 Y CA 0.932 59.067 58.100 0.057 0.000 1.135 179 Y CB -0.437 38.040 38.460 0.027 0.000 0.980 179 Y HN 0.582 nan 8.280 nan 0.000 0.499 180 G N -0.770 107.465 108.800 -0.943 0.000 2.562 180 G HA2 0.450 4.410 3.960 -0.001 0.000 0.190 180 G HA3 0.450 4.410 3.960 -0.001 0.000 0.190 180 G C -1.717 172.788 174.900 -0.658 0.000 1.196 180 G CA -0.754 43.924 45.100 -0.704 0.000 0.986 180 G HN 0.190 nan 8.290 nan 0.000 0.512 181 E N 0.155 120.076 120.200 -0.466 0.000 2.314 181 E HA 0.480 4.830 4.350 -0.001 0.000 0.272 181 E C -0.610 175.908 176.600 -0.138 0.000 0.884 181 E CA -0.691 55.555 56.400 -0.257 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 2.227 117.906 115.700 -0.035 0.000 2.515 182 S HA 0.074 4.543 4.470 -0.001 0.000 0.285 182 S C 0.196 174.801 174.600 0.008 0.000 1.265 182 S CA -0.209 58.013 58.200 0.038 0.000 1.079 182 S CB 0.386 63.621 63.200 0.058 0.000 0.877 182 S HN 0.742 nan 8.310 nan 0.000 0.493 183 D N 1.031 121.443 120.400 0.020 0.000 2.990 183 D HA -0.182 4.458 4.640 -0.001 0.000 0.245 183 D C -0.129 176.166 176.300 -0.008 0.000 1.120 183 D CA 0.542 54.547 54.000 0.009 0.000 0.838 183 D CB -1.389 39.416 40.800 0.008 0.000 1.000 183 D HN 0.635 nan 8.370 nan 0.000 0.420 184 I N 1.018 121.580 120.570 -0.013 0.000 3.111 184 I HA 0.015 4.185 4.170 -0.001 0.000 0.272 184 I C 1.666 177.780 176.117 -0.006 0.000 1.268 184 I CA 0.723 62.008 61.300 -0.025 0.000 1.467 184 I CB 0.004 37.979 38.000 -0.042 0.000 1.087 184 I HN 0.323 nan 8.210 nan 0.000 0.467 185 D N 0.410 120.813 120.400 0.005 0.000 2.350 185 D HA -0.179 4.461 4.640 -0.001 0.000 0.216 185 D C 2.330 178.635 176.300 0.010 0.000 0.968 185 D CA 0.784 54.792 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 0.452 nan 8.370 nan 0.000 0.520 186 R N -0.414 120.087 120.500 0.002 0.000 2.119 186 R HA -0.013 4.326 4.340 -0.001 0.000 0.222 186 R C 0.277 176.578 176.300 0.003 0.000 1.088 186 R CA 0.257 56.356 56.100 -0.002 0.000 0.984 186 R CB -0.316 29.980 30.300 -0.006 0.000 0.884 186 R HN 0.077 nan 8.270 nan 0.000 0.447 187 L N 3.339 124.565 121.223 0.005 0.000 2.361 187 L HA 0.187 4.527 4.340 -0.001 0.000 0.278 187 L C -0.163 176.728 176.870 0.035 0.000 1.113 187 L CA 0.439 55.287 54.840 0.012 0.000 0.849 187 L CB 0.877 42.935 42.059 -0.001 0.000 1.155 187 L HN 0.366 nan 8.230 nan 0.000 0.452 188 S N 4.506 120.237 115.700 0.052 0.000 2.572 188 S HA 0.677 5.147 4.470 -0.001 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 2.678 65.915 63.200 0.062 0.000 1.071 188 S HN 0.617 nan 8.310 nan 0.000 0.479 189 R N 1.816 122.359 120.500 0.073 0.000 2.439 189 R HA 0.387 4.727 4.340 -0.001 0.000 0.310 189 R C -1.768 174.558 176.300 0.043 0.000 0.955 189 R CA -0.635 55.516 56.100 0.084 0.000 0.853 189 R CB 0.911 31.237 30.300 0.043 0.000 1.171 189 R HN 0.800 nan 8.270 nan 0.000 0.449 190 W N 4.149 125.452 121.300 0.005 0.000 2.085 190 W HA 0.178 4.838 4.660 -0.000 0.000 0.392 190 W C 0.054 176.547 176.519 -0.044 0.000 0.862 190 W CA -0.393 56.937 57.345 -0.025 0.000 1.542 190 W CB 0.361 29.742 29.460 -0.132 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 0.138 4.778 4.640 -0.001 0.000 0.247 191 D C -0.429 175.922 176.300 0.084 0.000 1.147 191 D CA 0.234 54.280 54.000 0.076 0.000 0.879 191 D CB 0.821 41.640 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 -0.001 0.000 0.285 192 I C 1.414 177.578 176.117 0.077 0.000 1.007 192 I CA -0.433 60.923 61.300 0.094 0.000 1.142 192 I CB 1.567 39.644 38.000 0.127 0.000 1.289 192 I HN 0.189 nan 8.210 nan 0.000 0.453 193 K N 3.631 124.069 120.400 0.064 0.000 2.276 193 K HA 0.221 4.541 4.320 -0.001 0.000 0.198 193 K C 0.164 176.796 176.600 0.052 0.000 1.052 193 K CA 0.479 56.797 56.287 0.052 0.000 0.984 193 K CB 0.565 33.090 32.500 0.041 0.000 0.836 193 K HN 0.495 nan 8.250 nan 0.000 0.490 194 E N 1.031 121.268 120.200 0.062 0.000 2.312 194 E HA 0.112 4.461 4.350 -0.001 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 1.918 31.658 29.700 0.067 0.000 1.241 194 E HN 0.067 nan 8.360 nan 0.000 0.432 195 E N 2.200 122.437 120.200 0.061 0.000 2.415 195 E HA 0.110 4.459 4.350 -0.001 0.000 0.260 195 E C -0.415 176.255 176.600 0.116 0.000 1.016 195 E CA -0.173 56.266 56.400 0.066 0.000 0.924 195 E CB 0.117 29.841 29.700 0.039 0.000 0.961 195 E HN 0.343 nan 8.360 nan 0.000 0.459 196 I N 2.456 123.112 120.570 0.144 0.000 2.498 196 I HA 0.295 4.464 4.170 -0.001 0.000 0.301 196 I C 0.203 176.505 176.117 0.309 0.000 0.984 196 I CA -0.451 60.989 61.300 0.234 0.000 1.204 196 I CB 1.148 39.268 38.000 0.200 0.000 1.362 196 I HN 0.568 nan 8.210 nan 0.000 0.471 197 F N 2.767 122.780 119.950 0.106 0.000 2.694 197 F HA 0.519 5.046 4.527 -0.001 0.000 0.292 197 F C 0.467 176.323 175.800 0.095 0.000 1.121 197 F CA 0.354 58.403 58.000 0.081 0.000 1.352 197 F CB -0.163 38.861 39.000 0.041 0.000 1.107 197 F HN 0.697 nan 8.300 nan 0.000 0.597 198 S N 0.539 116.101 115.700 -0.231 0.000 2.567 198 S HA 0.682 5.151 4.470 -0.001 0.000 0.270 198 S C -1.236 173.414 174.600 0.083 0.000 1.152 198 S CA -0.759 57.299 58.200 -0.236 0.000 0.835 198 S CB 1.815 64.676 63.200 -0.565 0.000 1.115 198 S HN 0.599 nan 8.310 nan 0.000 0.459 199 F N -0.912 119.023 119.950 -0.026 0.000 2.654 199 F HA 0.763 5.290 4.527 -0.001 0.000 0.308 199 F C -0.927 174.917 175.800 0.075 0.000 1.108 199 F CA -1.153 56.900 58.000 0.088 0.000 0.957 199 F CB 1.944 41.080 39.000 0.227 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 0.247 0.000 2.065 200 M HA 0.487 4.967 4.480 -0.001 0.000 0.308 200 M C -0.778 175.498 176.300 -0.040 0.000 0.939 200 M CA -0.075 55.269 55.300 0.073 0.000 0.890 200 M CB 0.461 33.128 32.600 0.112 0.000 1.383 200 M HN 1.046 nan 8.290 nan 0.000 0.381 201 G N 4.135 112.811 108.800 -0.206 0.000 2.367 201 G HA2 0.637 4.596 3.960 -0.001 0.000 0.314 201 G HA3 0.637 4.596 3.960 -0.001 0.000 0.314 201 G C -0.891 173.696 174.900 -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 2.142 122.396 120.570 -0.526 0.000 2.428 202 I HA 0.258 4.428 4.170 -0.001 0.000 0.279 202 I C -0.263 175.547 176.117 -0.511 0.000 1.040 202 I CA -0.185 60.861 61.300 -0.424 0.000 1.171 202 I CB 1.292 39.061 38.000 -0.385 0.000 1.312 202 I HN 0.179 nan 8.210 nan 0.000 0.470 203 L N 6.025 127.004 121.223 -0.407 0.000 2.289 203 L HA 0.473 4.813 4.340 -0.001 0.000 0.285 203 L C -0.998 175.675 176.870 -0.329 0.000 1.049 203 L CA -0.673 54.015 54.840 -0.253 0.000 0.804 203 L CB 0.307 42.326 42.059 -0.067 0.000 1.195 203 L HN 0.367 nan 8.230 nan 0.000 0.428 204 Y N 3.203 123.545 120.300 0.071 0.000 2.417 204 Y HA 0.413 4.962 4.550 -0.001 0.000 0.336 204 Y C -2.217 173.718 175.900 0.059 0.000 0.961 204 Y CA -2.714 55.437 58.100 0.086 0.000 1.215 204 Y CB 0.767 39.270 38.460 0.071 0.000 1.120 204 Y HN 0.410 nan 8.280 nan 0.000 0.499 205 P HA 0.206 nan 4.420 nan 0.000 0.274 205 P C 0.195 177.550 177.300 0.091 0.000 1.237 205 P CA -0.459 62.699 63.100 0.096 0.000 0.793 205 P CB 1.737 33.474 31.700 0.063 0.000 0.977 206 K N 0.539 120.975 120.400 0.061 0.000 2.159 206 K HA 0.225 4.545 4.320 -0.001 0.000 0.210 206 K C 0.271 176.892 176.600 0.035 0.000 1.026 206 K CA 0.477 56.791 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 3.114 124.353 121.223 0.027 0.000 2.317 207 L HA 0.376 4.716 4.340 -0.001 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 1.532 43.599 42.059 0.013 0.000 1.240 207 L HN 0.133 nan 8.230 nan 0.000 0.427 208 P HA 0.182 nan 4.420 nan 0.000 0.278 208 P C -0.590 176.717 177.300 0.012 0.000 1.238 208 P CA -0.299 62.810 63.100 0.015 0.000 0.794 208 P CB 1.173 32.881 31.700 0.013 0.000 0.955 209 K N -1.817 118.590 120.400 0.012 0.000 3.553 209 K HA -0.073 4.246 4.320 -0.001 0.000 0.303 209 K C -0.256 176.348 176.600 0.006 0.000 1.327 209 K CA 1.105 57.398 56.287 0.009 0.000 0.983 209 K CB -2.259 30.245 32.500 0.006 0.000 1.275 209 K HN 0.557 nan 8.250 nan 0.000 0.453 210 T N 2.563 117.122 114.554 0.008 0.000 2.779 210 T HA 0.315 4.665 4.350 -0.001 0.000 0.280 210 T C -2.596 172.108 174.700 0.007 0.000 0.987 210 T CA -1.466 60.636 62.100 0.003 0.000 0.966 210 T CB 1.675 70.544 68.868 0.002 0.000 0.933 210 T HN -0.102 nan 8.240 nan 0.000 0.442 211 P HA 0.220 nan 4.420 nan 0.000 0.260 211 P C -1.105 176.199 177.300 0.006 0.000 1.185 211 P CA -0.108 62.989 63.100 -0.006 0.000 0.763 211 P CB 0.168 31.846 31.700 -0.038 0.000 0.776 212 A N 3.217 126.065 122.820 0.048 0.000 2.343 212 A HA 0.860 5.179 4.320 -0.001 0.000 0.316 212 A C 0.323 177.984 177.584 0.129 0.000 1.104 212 A CA 0.040 52.117 52.037 0.066 0.000 0.768 212 A CB 1.591 20.634 19.000 0.071 0.000 1.213 212 A HN 0.727 nan 8.150 nan 0.000 0.456 213 G N -0.423 108.422 108.800 0.075 0.000 2.404 213 G HA2 0.575 4.535 3.960 -0.001 0.000 0.253 213 G HA3 0.575 4.535 3.960 -0.001 0.000 0.253 213 G C -0.887 174.001 174.900 -0.021 0.000 1.253 213 G CA 0.315 45.475 45.100 0.101 0.000 0.917 213 G HN 2.074 nan 8.290 nan 0.000 0.480 214 V N -1.532 118.351 119.914 -0.052 0.000 2.769 214 V HA 0.983 5.103 4.120 -0.001 0.000 0.312 214 V C -0.295 175.607 176.094 -0.321 0.000 1.061 214 V CA -0.797 61.350 62.300 -0.255 0.000 0.931 214 V CB 1.558 33.168 31.823 -0.355 0.000 1.010 214 V HN 1.339 nan 8.190 nan 0.000 0.433 215 R N 2.221 122.421 120.500 -0.499 0.000 2.686 215 R HA 0.746 5.085 4.340 -0.001 0.000 0.286 215 R C -2.012 173.897 176.300 -0.652 0.000 0.969 215 R CA -0.612 55.248 56.100 -0.401 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 2.417 122.136 119.950 -0.385 0.000 2.482 216 F HA 0.488 5.015 4.527 -0.001 0.000 0.331 216 F C -0.284 175.120 175.800 -0.659 0.000 1.115 216 F CA -0.920 56.770 58.000 -0.516 0.000 0.955 216 F CB 1.885 40.514 39.000 -0.619 0.000 1.136 216 F HN 0.184 nan 8.300 nan 0.000 0.452 217 L N 3.070 124.185 121.223 -0.180 0.000 2.334 217 L HA 0.472 4.812 4.340 -0.001 0.000 0.273 217 L C -0.314 176.713 176.870 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 -0.195 120.422 120.400 0.362 0.000 2.440 218 D HA 0.003 4.642 4.640 -0.001 0.000 0.269 218 D C 0.592 176.988 176.300 0.161 0.000 1.249 218 D CA -0.399 53.795 54.000 0.324 0.000 1.055 218 D CB 0.342 41.292 40.800 0.249 0.000 1.104 218 D HN 0.616 nan 8.370 nan 0.000 0.561 219 D N -0.534 119.930 120.400 0.107 0.000 2.263 219 D HA -0.169 4.471 4.640 -0.001 0.000 0.208 219 D C 1.675 178.009 176.300 0.056 0.000 0.971 219 D CA 0.938 54.979 54.000 0.069 0.000 0.867 219 D CB -0.677 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 -4.806 115.800 120.570 0.061 0.000 3.928 220 I HA 0.494 4.663 4.170 -0.001 0.000 0.335 220 I C 1.197 177.342 176.117 0.046 0.000 1.325 220 I CA 0.077 61.405 61.300 0.047 0.000 1.107 220 I CB 0.169 38.194 38.000 0.040 0.000 1.014 220 I HN 0.027 nan 8.210 nan 0.000 0.400 221 G N 1.905 110.739 108.800 0.056 0.000 2.149 221 G HA2 -0.240 3.720 3.960 -0.001 0.000 0.235 221 G HA3 -0.240 3.720 3.960 -0.001 0.000 0.235 221 G C -0.505 174.420 174.900 0.041 0.000 1.018 221 G CA -0.283 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 0.510 119.253 118.700 0.071 0.000 2.400 222 N HA 0.328 5.068 4.740 -0.001 0.000 0.288 222 N C -0.288 175.273 175.510 0.086 0.000 1.024 222 N CA -0.455 52.638 53.050 0.072 0.000 0.894 222 N CB 1.574 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 1.895 122.109 120.200 0.023 0.000 2.344 223 E HA -0.019 4.331 4.350 -0.001 0.000 0.270 223 E C -0.089 176.532 176.600 0.035 0.000 1.021 223 E CA -0.011 56.358 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 1.810 122.157 120.300 0.078 0.000 2.535 224 Y HA 0.370 4.920 4.550 -0.001 0.000 0.264 224 Y C 0.667 176.621 175.900 0.090 0.000 1.087 224 Y CA -0.349 57.795 58.100 0.072 0.000 1.285 224 Y CB 0.623 39.120 38.460 0.062 0.000 1.200 224 Y HN 0.313 nan 8.280 nan 0.000 0.514 225 T N 0.308 114.831 114.554 -0.051 0.000 2.840 225 T HA 0.781 5.131 4.350 -0.001 0.000 0.317 225 T C -2.067 172.655 174.700 0.037 0.000 1.401 225 T CA -0.108 62.034 62.100 0.070 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 3.394 126.236 122.820 0.037 0.000 2.491 226 A HA 0.622 4.942 4.320 -0.001 0.000 0.293 226 A C -1.366 176.129 177.584 -0.148 0.000 1.047 226 A CA -0.668 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 2.876 123.346 120.570 -0.166 0.000 2.307 227 I HA 0.517 4.686 4.170 -0.001 0.000 0.287 227 I C -0.186 175.739 176.117 -0.320 0.000 1.054 227 I CA -0.610 60.493 61.300 -0.328 0.000 1.218 227 I CB 0.278 38.192 38.000 -0.144 0.000 1.398 227 I HN 0.346 nan 8.210 nan 0.000 0.475 228 V N 7.878 127.464 119.914 -0.546 0.000 2.841 228 V HA 0.629 4.748 4.120 -0.001 0.000 0.310 228 V C -1.391 174.315 176.094 -0.646 0.000 1.090 228 V CA -0.503 61.555 62.300 -0.403 0.000 0.930 228 V CB 2.781 34.480 31.823 -0.208 0.000 1.014 228 V HN 0.448 nan 8.190 nan 0.000 0.425 229 F N 4.720 124.608 119.950 -0.103 0.000 2.540 229 F HA 0.571 5.098 4.527 -0.001 0.000 0.317 229 F C 0.089 175.841 175.800 -0.079 0.000 1.104 229 F CA -0.808 57.127 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 0.431 4.750 4.320 -0.001 0.000 0.234 230 K C -0.613 176.014 176.600 0.044 0.000 1.051 230 K CA -0.547 55.765 56.287 0.041 0.000 1.021 230 K CB 0.654 33.154 32.500 0.000 0.000 1.474 230 K HN 0.654 nan 8.250 nan 0.000 0.474 231 T N -0.612 113.969 114.554 0.045 0.000 2.922 231 T HA 0.185 4.535 4.350 -0.001 0.000 0.285 231 T C 0.705 175.411 174.700 0.011 0.000 1.005 231 T CA -0.598 61.515 62.100 0.021 0.000 1.061 231 T CB 1.568 70.437 68.868 0.002 0.000 1.007 231 T HN 0.386 nan 8.240 nan 0.000 0.502 232 E N 0.779 120.981 120.200 0.003 0.000 2.107 232 E HA 0.094 4.444 4.350 -0.001 0.000 0.191 232 E C 0.470 177.071 176.600 0.001 0.000 0.982 232 E CA 1.164 57.565 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 -1.128 118.670 119.800 -0.003 0.000 2.416 233 Q HA 0.438 4.777 4.340 -0.001 0.000 0.279 233 Q C -1.089 174.912 176.000 0.001 0.000 1.101 233 Q CA -0.788 55.014 55.803 -0.001 0.000 0.830 233 Q CB 2.542 31.277 28.738 -0.005 0.000 1.402 233 Q HN -0.125 nan 8.270 nan 0.000 0.445 234 V N 2.053 121.973 119.914 0.010 0.000 2.446 234 V HA 0.064 4.184 4.120 -0.001 0.000 0.276 234 V C 0.000 176.105 176.094 0.017 0.000 1.030 234 V CA -0.495 61.817 62.300 0.020 0.000 1.033 234 V CB -0.191 31.652 31.823 0.032 0.000 0.993 234 V HN 0.553 nan 8.190 nan 0.000 0.477 235 Q N 2.850 122.654 119.800 0.006 0.000 2.340 235 Q HA 0.169 4.508 4.340 -0.001 0.000 0.249 235 Q C 0.679 176.706 176.000 0.046 0.000 0.957 235 Q CA -0.331 55.465 55.803 -0.011 0.000 0.882 235 Q CB 1.118 29.817 28.738 -0.065 0.000 1.235 235 Q HN 0.696 nan 8.270 nan 0.000 0.439 236 D N 0.653 121.089 120.400 0.060 0.000 2.144 236 D HA -0.080 4.560 4.640 -0.001 0.000 0.199 236 D C 0.151 176.658 176.300 0.344 0.000 0.984 236 D CA 1.601 55.718 54.000 0.195 0.000 0.834 236 D CB 0.024 40.960 40.800 0.226 0.000 0.955 236 D HN 0.567 nan 8.370 nan 0.000 0.465 237 Y N -2.701 117.641 120.300 0.069 0.000 2.620 237 Y HA 0.486 5.035 4.550 -0.000 0.000 0.331 237 Y C -1.704 174.148 175.900 -0.079 0.000 1.173 237 Y CA -1.371 56.657 58.100 -0.120 0.000 1.076 237 Y CB 0.585 38.820 38.460 -0.376 0.000 1.336 237 Y HN -0.292 nan 8.280 nan 0.000 0.459 238 I N 4.034 124.578 120.570 -0.043 0.000 2.359 238 I HA 0.334 4.504 4.170 -0.001 0.000 0.284 238 I C -0.941 175.162 176.117 -0.024 0.000 1.018 238 I CA -0.669 60.569 61.300 -0.102 0.000 1.173 238 I CB 1.591 39.459 38.000 -0.219 0.000 1.326 238 I HN 0.630 nan 8.210 nan 0.000 0.462 239 L N 8.564 129.838 121.223 0.085 0.000 2.260 239 L HA 0.497 4.836 4.340 -0.001 0.000 0.289 239 L C -0.451 176.419 176.870 -0.001 0.000 1.057 239 L CA -0.460 54.425 54.840 0.074 0.000 0.811 239 L CB 0.691 42.868 42.059 0.197 0.000 1.184 239 L HN 0.589 nan 8.230 nan 0.000 0.429 240 I N 3.528 124.065 120.570 -0.056 0.000 2.465 240 I HA 0.563 4.733 4.170 -0.001 0.000 0.291 240 I C -1.127 174.874 176.117 -0.193 0.000 1.014 240 I CA -0.276 60.968 61.300 -0.093 0.000 1.093 240 I CB 1.761 39.825 38.000 0.107 0.000 1.267 240 I HN 0.500 nan 8.210 nan 0.000 0.431 241 N N 3.766 122.259 118.700 -0.344 0.000 2.399 241 N HA 0.331 5.071 4.740 -0.001 0.000 0.284 241 N C 0.359 175.593 175.510 -0.460 0.000 1.025 241 N CA -0.035 52.825 53.050 -0.318 0.000 0.885 241 N CB 1.910 40.280 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 -0.009 4.341 4.350 -0.001 0.000 0.251 242 T C 0.535 175.073 174.700 -0.271 0.000 1.117 242 T CA -0.228 61.613 62.100 -0.431 0.000 1.034 242 T CB -0.174 68.227 68.868 -0.777 0.000 0.968 242 T HN 0.453 nan 8.240 nan 0.000 0.526 243 D N 2.585 122.830 120.400 -0.258 0.000 2.533 243 D HA -0.060 4.580 4.640 -0.001 0.000 0.236 243 D C 1.733 177.941 176.300 -0.154 0.000 1.137 243 D CA 0.372 54.238 54.000 -0.223 0.000 0.867 243 D CB 1.613 42.322 40.800 -0.152 0.000 1.170 243 D HN 0.159 nan 8.370 nan 0.000 0.474 244 V N 2.808 122.629 119.914 -0.155 0.000 2.295 244 V HA -0.220 3.900 4.120 -0.001 0.000 0.246 244 V C 1.778 177.813 176.094 -0.099 0.000 1.049 244 V CA 1.464 63.706 62.300 -0.096 0.000 1.024 244 V CB -0.579 31.195 31.823 -0.081 0.000 0.648 244 V HN 0.505 nan 8.190 nan 0.000 0.447 245 N N 1.816 120.414 118.700 -0.169 0.000 2.120 245 N HA -0.102 4.638 4.740 -0.001 0.000 0.188 245 N C 0.866 176.367 175.510 -0.014 0.000 1.024 245 N CA 1.902 54.851 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 0.289 120.708 120.400 0.032 0.000 2.613 246 D HA 0.063 4.702 4.640 -0.001 0.000 0.312 246 D C -0.738 175.548 176.300 -0.022 0.000 1.202 246 D CA -0.260 53.772 54.000 0.054 0.000 0.825 246 D CB -0.239 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 0.148 4.497 4.350 -0.001 0.000 0.261 247 E C -0.662 175.848 176.600 -0.151 0.000 1.000 247 E CA 0.558 56.895 56.400 -0.105 0.000 0.919 247 E CB 0.702 30.422 29.700 0.034 0.000 0.955 247 E HN 0.237 nan 8.360 nan 0.000 0.455 248 T N 4.459 118.803 114.554 -0.349 0.000 2.879 248 T HA 0.341 4.691 4.350 -0.001 0.000 0.290 248 T C -1.276 173.156 174.700 -0.447 0.000 0.993 248 T CA -0.512 61.444 62.100 -0.240 0.000 0.975 248 T CB 0.414 69.220 68.868 -0.103 0.000 0.981 248 T HN 0.305 nan 8.240 nan 0.000 0.439 249 Y N 2.938 123.317 120.300 0.132 0.000 2.662 249 Y HA 0.339 4.889 4.550 -0.000 0.000 0.358 249 Y C 0.346 176.238 175.900 -0.014 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 0.316 120.133 119.800 0.028 0.000 2.337 250 Q HA 0.829 5.169 4.340 -0.001 0.000 0.266 250 Q C -0.388 175.550 176.000 -0.102 0.000 1.023 250 Q CA -1.279 54.492 55.803 -0.054 0.000 0.829 250 Q CB 2.517 31.229 28.738 -0.044 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 -0.001 0.000 0.314 251 G HA3 0.512 4.472 3.960 -0.001 0.000 0.314 251 G C -1.748 172.953 174.900 -0.332 0.000 1.130 251 G CA -0.635 44.326 45.100 -0.231 0.000 0.864 251 G HN 0.601 nan 8.290 nan 0.000 0.486 252 W N 0.599 121.590 121.300 -0.515 0.000 2.656 252 W HA 0.597 5.257 4.660 -0.000 0.000 0.327 252 W C 0.147 176.425 176.519 -0.401 0.000 1.041 252 W CA -0.749 56.255 57.345 -0.567 0.000 1.229 252 W CB 2.383 31.165 29.460 -1.130 0.000 1.397 252 W HN 0.312 nan 8.180 nan 0.000 0.479 253 K N 3.030 123.407 120.400 -0.038 0.000 2.613 253 K HA 0.517 4.836 4.320 -0.001 0.000 0.248 253 K C 0.616 177.249 176.600 0.055 0.000 0.959 253 K CA 0.344 56.633 56.287 0.004 0.000 0.855 253 K CB 0.934 33.416 32.500 -0.031 0.000 1.143 253 K HN 0.687 nan 8.250 nan 0.000 0.437 254 G N 2.135 111.001 108.800 0.110 0.000 2.574 254 G HA2 -0.416 3.544 3.960 -0.001 0.000 0.301 254 G HA3 -0.416 3.544 3.960 -0.001 0.000 0.301 254 G C 0.614 175.635 174.900 0.201 0.000 1.166 254 G CA 0.790 45.965 45.100 0.126 0.000 0.971 254 G HN 0.682 nan 8.290 nan 0.000 0.542 255 T N -1.685 112.965 114.554 0.161 0.000 3.054 255 T HA 0.483 4.833 4.350 -0.001 0.000 0.255 255 T C 0.728 175.505 174.700 0.128 0.000 1.035 255 T CA 1.280 63.510 62.100 0.216 0.000 0.941 255 T CB 0.274 69.224 68.868 0.137 0.000 1.026 255 T HN 0.878 nan 8.240 nan 0.000 0.533 256 T N 2.776 117.326 114.554 -0.006 0.000 2.767 256 T HA 0.704 5.054 4.350 -0.001 0.000 0.288 256 T C -0.116 174.271 174.700 -0.521 0.000 0.963 256 T CA -0.651 61.328 62.100 -0.201 0.000 1.019 256 T CB 1.365 70.153 68.868 -0.134 0.000 0.923 256 T HN 0.433 nan 8.240 nan 0.000 0.468 257 A N 3.692 126.023 122.820 -0.815 0.000 2.276 257 A HA 0.737 5.057 4.320 -0.001 0.000 0.316 257 A C -0.654 176.556 177.584 -0.623 0.000 1.229 257 A CA -0.640 50.663 52.037 -1.224 0.000 0.851 257 A CB 0.292 18.394 19.000 -1.497 0.000 1.165 257 A HN 0.762 nan 8.150 nan 0.000 0.513 258 L N 2.311 123.221 121.223 -0.521 0.000 2.341 258 L HA 0.386 4.725 4.340 -0.001 0.000 0.278 258 L C 0.002 176.745 176.870 -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 43.813 42.059 -0.223 0.000 1.259 258 L HN 0.808 nan 8.230 nan 0.000 0.418 259 N N 3.576 122.211 118.700 -0.107 0.000 2.420 259 N HA 0.174 4.913 4.740 -0.001 0.000 0.262 259 N C 0.134 175.668 175.510 0.040 0.000 1.144 259 N CA 0.173 53.218 53.050 -0.008 0.000 0.952 259 N CB 0.618 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 3.314 124.569 121.223 0.054 0.000 2.607 260 L HA 0.145 4.485 4.340 -0.001 0.000 0.228 260 L C 1.268 178.320 176.870 0.304 0.000 1.123 260 L CA -0.194 54.683 54.840 0.062 0.000 0.890 260 L CB -0.385 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 3.041 123.121 119.950 0.217 0.000 2.091 261 F HA -0.149 4.378 4.527 -0.001 0.000 0.299 261 F C -0.522 175.386 175.800 0.180 0.000 1.103 261 F CA 1.876 59.996 58.000 0.200 0.000 1.228 261 F CB -0.953 38.176 39.000 0.216 0.000 0.984 261 F HN 0.112 nan 8.300 nan 0.000 0.477 262 P HA -0.080 nan 4.420 nan 0.000 0.225 262 P C 1.857 179.215 177.300 0.097 0.000 1.156 262 P CA 0.960 64.207 63.100 0.245 0.000 0.787 262 P CB 0.028 31.870 31.700 0.235 0.000 0.802 263 V N -1.230 118.711 119.914 0.045 0.000 3.129 263 V HA 0.003 4.123 4.120 -0.001 0.000 0.259 263 V C 1.390 177.408 176.094 -0.128 0.000 1.116 263 V CA 0.397 62.707 62.300 0.017 0.000 1.127 263 V CB -0.656 31.214 31.823 0.079 0.000 0.742 263 V HN 0.164 nan 8.190 nan 0.000 0.474 264 M N 0.664 120.045 119.600 -0.364 0.000 2.250 264 M HA 0.046 4.526 4.480 -0.001 0.000 0.325 264 M C 0.066 175.781 176.300 -0.975 0.000 1.084 264 M CA 0.489 55.281 55.300 -0.846 0.000 1.161 264 M CB 0.304 32.191 32.600 -1.187 0.000 1.481 264 M HN 0.119 nan 8.290 nan 0.000 0.449 265 D N 3.447 123.405 120.400 -0.737 0.000 2.339 265 D HA 0.088 4.727 4.640 -0.001 0.000 0.241 265 D C 0.089 176.098 176.300 -0.485 0.000 1.183 265 D CA -0.016 53.702 54.000 -0.471 0.000 0.859 265 D CB 0.326 40.960 40.800 -0.277 0.000 1.067 265 D HN 0.479 nan 8.370 nan 0.000 0.484 266 F N 2.056 121.895 119.950 -0.186 0.000 2.367 266 F HA 0.004 4.530 4.527 -0.001 0.000 0.298 266 F C 2.379 178.127 175.800 -0.088 0.000 1.094 266 F CA 0.305 58.205 58.000 -0.166 0.000 1.409 266 F CB -0.061 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 0.803 121.052 120.200 0.081 0.000 2.046 267 E HA -0.163 4.186 4.350 -0.001 0.000 0.190 267 E C 2.296 178.921 176.600 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 0.028 0.000 0.756 267 E HN 0.331 nan 8.360 nan 0.000 0.449 268 R N -0.508 119.999 120.500 0.012 0.000 2.092 268 R HA -0.113 4.227 4.340 -0.001 0.000 0.231 268 R C 0.767 177.121 176.300 0.090 0.000 1.119 268 R CA 0.540 56.648 56.100 0.015 0.000 0.970 268 R CB -0.284 29.987 30.300 -0.049 0.000 0.864 268 R HN 0.191 nan 8.270 nan 0.000 0.440 269 Y N 2.596 122.853 120.300 -0.071 0.000 2.530 269 Y HA 0.060 4.610 4.550 -0.001 0.000 0.340 269 Y C 1.046 176.957 175.900 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 0.297 0.000 2.112 270 R HA 0.035 4.375 4.340 -0.001 0.000 0.216 270 R C 0.216 176.628 176.300 0.187 0.000 1.080 270 R CA 0.985 57.191 56.100 0.178 0.000 0.996 270 R CB 0.440 30.830 30.300 0.151 0.000 0.902 270 R HN 0.498 nan 8.270 nan 0.000 0.449 271 T N -1.727 113.011 114.554 0.307 0.000 2.864 271 T HA 0.288 4.638 4.350 -0.001 0.000 0.299 271 T C -0.061 174.871 174.700 0.387 0.000 1.166 271 T CA -0.723 61.538 62.100 0.269 0.000 1.007 271 T CB 2.215 71.195 68.868 0.186 0.000 1.219 271 T HN 0.081 nan 8.240 nan 0.000 0.506 272 R N 1.588 122.267 120.500 0.298 0.000 2.175 272 R HA 0.318 4.658 4.340 -0.001 0.000 0.202 272 R C 0.519 176.923 176.300 0.173 0.000 1.018 272 R CA 0.140 56.404 56.100 0.273 0.000 1.029 272 R CB 0.205 30.631 30.300 0.211 0.000 0.959 272 R HN 0.485 nan 8.270 nan 0.000 0.480 273 I N 3.664 124.320 120.570 0.143 0.000 2.494 273 I HA 0.023 4.193 4.170 -0.001 0.000 0.289 273 I C 0.031 176.186 176.117 0.062 0.000 1.106 273 I CA -0.027 61.339 61.300 0.110 0.000 1.369 273 I CB 0.295 38.346 38.000 0.084 0.000 1.410 273 I HN 0.115 nan 8.210 nan 0.000 0.523 274 I N 6.607 127.204 120.570 0.045 0.000 2.342 274 I HA 0.237 4.407 4.170 -0.001 0.000 0.291 274 I C 0.813 176.930 176.117 0.001 0.000 1.010 274 I CA -0.411 60.894 61.300 0.008 0.000 1.308 274 I CB 0.610 38.510 38.000 -0.166 0.000 1.400 274 I HN 0.445 nan 8.210 nan 0.000 0.488 275 E N 5.221 125.361 120.200 -0.100 0.000 2.254 275 E HA 0.337 4.687 4.350 -0.001 0.000 0.261 275 E C -0.239 176.377 176.600 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 30.510 29.700 -0.431 0.000 1.168 275 E HN 0.285 nan 8.360 nan 0.000 0.423 276 K N 0.644 121.054 120.400 0.017 0.000 2.453 276 K HA 0.317 4.637 4.320 -0.001 0.000 0.280 276 K C 0.428 177.090 176.600 0.102 0.000 1.045 276 K CA 0.460 56.783 56.287 0.060 0.000 1.059 276 K CB 0.170 32.691 32.500 0.035 0.000 0.901 276 K HN 0.690 nan 8.250 nan 0.000 0.475 277 G N 1.941 110.818 108.800 0.128 0.000 2.564 277 G HA2 0.007 3.967 3.960 -0.001 0.000 0.139 277 G HA3 0.007 3.967 3.960 -0.001 0.000 0.139 277 G C -1.759 173.217 174.900 0.127 0.000 1.147 277 G CA -0.577 44.607 45.100 0.140 0.000 1.031 277 G HN 0.611 nan 8.290 nan 0.000 0.482 278 Q N -1.136 118.737 119.800 0.122 0.000 2.544 278 Q HA 0.817 5.157 4.340 -0.001 0.000 0.291 278 Q C -0.909 175.095 176.000 0.007 0.000 1.068 278 Q CA -1.021 54.830 55.803 0.081 0.000 0.785 278 Q CB 2.528 31.305 28.738 0.064 0.000 1.481 278 Q HN 0.714 nan 8.270 nan 0.000 0.430 279 M N 1.036 120.584 119.600 -0.087 0.000 2.393 279 M HA 0.455 4.934 4.480 -0.001 0.000 0.316 279 M C -1.527 174.533 176.300 -0.400 0.000 1.087 279 M CA -0.329 54.708 55.300 -0.439 0.000 0.937 279 M CB 2.338 34.512 32.600 -0.711 0.000 1.668 279 M HN 0.811 nan 8.290 nan 0.000 0.438 280 E N 3.797 123.706 120.200 -0.485 0.000 2.221 280 E HA 0.528 4.877 4.350 -0.001 0.000 0.268 280 E C -1.469 174.871 176.600 -0.434 0.000 0.933 280 E CA -0.819 55.376 56.400 -0.342 0.000 0.809 280 E CB 2.445 32.014 29.700 -0.217 0.000 1.190 280 E HN 0.648 nan 8.360 nan 0.000 0.406 281 L N 3.452 124.490 121.223 -0.309 0.000 2.276 281 L HA 0.437 4.776 4.340 -0.001 0.000 0.286 281 L C -0.422 176.361 176.870 -0.145 0.000 1.024 281 L CA -0.532 54.154 54.840 -0.258 0.000 0.826 281 L CB 0.437 42.373 42.059 -0.205 0.000 1.211 281 L HN 0.344 nan 8.230 nan 0.000 0.422 282 I N 3.636 124.129 120.570 -0.128 0.000 2.312 282 I HA 0.173 4.342 4.170 -0.001 0.000 0.291 282 I C 0.772 176.866 176.117 -0.038 0.000 1.031 282 I CA -0.335 60.917 61.300 -0.080 0.000 1.293 282 I CB 0.557 38.506 38.000 -0.085 0.000 1.403 282 I HN 0.684 nan 8.210 nan 0.000 0.484 283 N N 4.949 123.635 118.700 -0.024 0.000 2.721 283 N HA -0.196 4.543 4.740 -0.001 0.000 0.249 283 N C -1.308 174.212 175.510 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 -0.107 121.123 121.223 0.011 0.000 2.329 284 L HA 0.388 4.728 4.340 -0.001 0.000 0.279 284 L C 1.543 178.442 176.870 0.048 0.000 1.014 284 L CA -0.163 54.702 54.840 0.042 0.000 0.814 284 L CB 1.738 43.816 42.059 0.032 0.000 1.257 284 L HN 0.214 nan 8.230 nan 0.000 0.424 285 S N 1.100 116.849 115.700 0.081 0.000 2.441 285 S HA 0.107 4.576 4.470 -0.001 0.000 0.224 285 S C 0.442 175.081 174.600 0.065 0.000 1.043 285 S CA 0.141 58.376 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 0.082 120.573 120.400 0.151 0.000 2.532 286 K HA 0.679 4.999 4.320 -0.001 0.000 0.265 286 K C -2.222 174.623 176.600 0.409 0.000 0.948 286 K CA -0.547 55.862 56.287 0.204 0.000 0.842 286 K CB 2.130 34.641 32.500 0.018 0.000 1.392 286 K HN 0.267 nan 8.250 nan 0.000 0.436 287 A N 2.658 125.734 122.820 0.428 0.000 2.517 287 A HA 0.491 4.810 4.320 -0.001 0.000 0.297 287 A C -1.751 176.155 177.584 0.536 0.000 1.050 287 A CA -0.704 51.574 52.037 0.401 0.000 0.694 287 A CB 1.521 20.664 19.000 0.237 0.000 1.277 287 A HN 0.713 nan 8.150 nan 0.000 0.400 288 E N 1.152 121.538 120.200 0.310 0.000 2.185 288 E HA 0.549 4.899 4.350 -0.001 0.000 0.261 288 E C -1.795 174.859 176.600 0.089 0.000 0.879 288 E CA -0.083 56.492 56.400 0.290 0.000 0.756 288 E CB 1.877 31.692 29.700 0.192 0.000 1.152 288 E HN 0.503 nan 8.360 nan 0.000 0.416 289 F N 1.945 122.045 119.950 0.251 0.000 2.508 289 F HA 0.430 4.957 4.527 -0.001 0.000 0.325 289 F C 0.267 176.137 175.800 0.116 0.000 1.090 289 F CA -0.921 57.191 58.000 0.186 0.000 0.945 289 F CB 1.589 40.709 39.000 0.199 0.000 1.156 289 F HN -0.017 nan 8.300 nan 0.000 0.463 290 K N 4.757 125.285 120.400 0.214 0.000 2.535 290 K HA 0.460 4.780 4.320 -0.001 0.000 0.253 290 K C -1.021 175.592 176.600 0.021 0.000 0.953 290 K CA -0.268 55.997 56.287 -0.036 0.000 0.863 290 K CB 2.233 34.614 32.500 -0.199 0.000 1.111 290 K HN 0.612 nan 8.250 nan 0.000 0.431 291 I N 4.031 124.609 120.570 0.012 0.000 2.336 291 I HA 0.169 4.339 4.170 -0.001 0.000 0.292 291 I C 0.231 176.419 176.117 0.117 0.000 0.991 291 I CA -0.495 60.881 61.300 0.126 0.000 1.227 291 I CB 0.955 39.046 38.000 0.151 0.000 1.366 291 I HN 0.304 nan 8.210 nan 0.000 0.466 292 K N 7.319 127.858 120.400 0.232 0.000 2.339 292 K HA 0.612 4.931 4.320 -0.001 0.000 0.264 292 K C -0.751 176.138 176.600 0.480 0.000 0.986 292 K CA -0.872 55.642 56.287 0.378 0.000 0.866 292 K CB 2.098 34.850 32.500 0.419 0.000 1.103 292 K HN 0.494 nan 8.250 nan 0.000 0.441 293 R N 2.634 123.448 120.500 0.523 0.000 2.534 293 R HA 0.222 4.562 4.340 -0.001 0.000 0.301 293 R C -0.920 175.587 176.300 0.345 0.000 0.961 293 R CA -0.703 55.658 56.100 0.435 0.000 0.871 293 R CB 1.722 32.187 30.300 0.276 0.000 1.170 293 R HN 0.639 nan 8.270 nan 0.000 0.446 294 K N 1.995 122.430 120.400 0.059 0.000 2.202 294 K HA 0.440 4.760 4.320 -0.001 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 3.364 126.251 122.820 0.111 0.000 2.414 295 A HA 0.207 4.527 4.320 -0.001 0.000 0.286 295 A C -0.063 177.622 177.584 0.167 0.000 1.073 295 A CA -0.741 51.371 52.037 0.124 0.000 0.727 295 A CB 0.916 19.988 19.000 0.120 0.000 1.215 295 A HN 0.896 nan 8.150 nan 0.000 0.430 296 D N 0.949 121.432 120.400 0.139 0.000 2.084 296 D HA -0.063 4.576 4.640 -0.001 0.000 0.194 296 D C -0.182 176.300 176.300 0.304 0.000 0.990 296 D CA 2.072 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 0.637 120.684 119.950 0.162 0.000 2.529 297 F HA 0.406 4.933 4.527 -0.001 0.000 0.320 297 F C -0.635 175.212 175.800 0.079 0.000 1.118 297 F CA -0.584 57.532 58.000 0.194 0.000 0.915 297 F CB 1.531 40.600 39.000 0.114 0.000 1.161 297 F HN -0.379 nan 8.300 nan 0.000 0.445 298 V N 0.000 119.533 119.914 -0.635 0.000 2.409 298 V HA 0.000 4.120 4.120 -0.001 0.000 0.244 298 V CA 0.000 61.797 62.300 -0.838 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