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_T 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 0.000 176.234 176.300 -0.110 0.000 1.140 1 M CA 0.000 55.244 55.300 -0.093 0.000 0.988 1 M CB 0.000 nan 32.600 nan 0.000 1.302 2 V N 2.808 122.666 119.914 -0.094 0.000 3.133 2 V HA 0.601 4.720 4.120 -0.000 0.000 0.305 2 V C 0.730 176.740 176.094 -0.140 0.000 1.084 2 V CA -0.751 61.492 62.300 -0.094 0.000 1.089 2 V CB 1.129 32.919 31.823 -0.055 0.000 1.073 2 V HN 0.836 nan 8.190 nan 0.000 0.477 3 R N 2.472 122.880 120.500 -0.153 0.000 2.491 3 R HA 0.146 4.486 4.340 -0.000 0.000 0.283 3 R C -0.889 175.282 176.300 -0.216 0.000 1.072 3 R CA -0.019 55.950 56.100 -0.219 0.000 1.048 3 R CB 0.579 30.765 30.300 -0.189 0.000 0.983 3 R HN 0.726 nan 8.270 nan 0.000 0.450 4 Q N 4.237 123.911 119.800 -0.209 0.000 2.341 4 Q HA 0.258 4.598 4.340 -0.000 0.000 0.268 4 Q C -1.263 174.713 176.000 -0.040 0.000 1.013 4 Q CA -0.645 55.085 55.803 -0.121 0.000 0.798 4 Q CB 1.563 30.254 28.738 -0.079 0.000 1.253 4 Q HN 0.448 nan 8.270 nan 0.000 0.457 5 Y N 1.145 121.475 120.300 0.050 0.000 2.342 5 Y HA 0.432 4.982 4.550 -0.000 0.000 0.334 5 Y C 0.227 176.125 175.900 -0.004 0.000 1.067 5 Y CA -0.464 57.670 58.100 0.056 0.000 1.128 5 Y CB 1.425 39.895 38.460 0.017 0.000 1.200 5 Y HN 0.224 nan 8.280 nan 0.000 0.464 6 K N 3.691 124.234 120.400 0.240 0.000 2.482 6 K HA 0.501 4.821 4.320 -0.000 0.000 0.251 6 K C -1.539 175.206 176.600 0.242 0.000 0.936 6 K CA -0.757 55.632 56.287 0.169 0.000 0.791 6 K CB 2.306 34.934 32.500 0.213 0.000 1.213 6 K HN 0.408 nan 8.250 nan 0.000 0.428 7 I N 3.467 124.114 120.570 0.129 0.000 2.336 7 I HA 0.248 4.418 4.170 -0.000 0.000 0.292 7 I C -0.132 176.100 176.117 0.191 0.000 0.991 7 I CA -0.342 61.059 61.300 0.168 0.000 1.227 7 I CB 1.017 39.055 38.000 0.065 0.000 1.366 7 I HN 0.558 nan 8.210 nan 0.000 0.466 8 H N 4.396 123.522 119.070 0.094 0.000 2.529 8 H HA 0.229 4.785 4.556 -0.000 0.000 0.348 8 H C 0.732 176.066 175.328 0.010 0.000 1.079 8 H CA -0.356 55.733 56.048 0.069 0.000 1.198 8 H CB 2.120 31.901 29.762 0.032 0.000 1.521 8 H HN 0.601 nan 8.280 nan 0.000 0.514 9 T N -0.004 114.617 114.554 0.111 0.000 2.698 9 T HA -0.158 4.192 4.350 -0.000 0.000 0.260 9 T C 0.941 175.593 174.700 -0.080 0.000 1.044 9 T CA 0.800 62.908 62.100 0.013 0.000 1.149 9 T CB 0.015 68.909 68.868 0.044 0.000 0.864 9 T HN 0.380 nan 8.240 nan 0.000 0.419 10 N N 1.189 119.863 118.700 -0.043 0.000 2.790 10 N HA 0.253 4.993 4.740 -0.000 0.000 0.256 10 N C -0.949 174.525 175.510 -0.061 0.000 1.409 10 N CA -0.499 52.493 53.050 -0.096 0.000 0.799 10 N CB 0.102 38.547 38.487 -0.070 0.000 1.170 10 N HN 0.310 nan 8.380 nan 0.000 0.507 11 L N 2.491 123.661 121.223 -0.087 0.000 2.490 11 L HA 0.159 4.499 4.340 -0.000 0.000 0.274 11 L C 0.063 176.807 176.870 -0.210 0.000 1.201 11 L CA 1.414 56.149 54.840 -0.175 0.000 0.869 11 L CB 0.125 41.968 42.059 -0.360 0.000 1.123 11 L HN 0.880 nan 8.230 nan 0.000 0.484 12 D N 1.091 121.345 120.400 -0.244 0.000 3.070 12 D HA -0.118 4.522 4.640 -0.000 0.000 0.210 12 D C -0.164 176.126 176.300 -0.017 0.000 1.103 12 D CA 1.112 55.049 54.000 -0.105 0.000 0.980 12 D CB -1.601 39.187 40.800 -0.020 0.000 1.100 12 D HN 0.859 nan 8.370 nan 0.000 0.423 13 G N -2.251 106.531 108.800 -0.030 0.000 2.605 13 G HA2 0.544 4.504 3.960 -0.000 0.000 0.296 13 G HA3 0.544 4.504 3.960 -0.000 0.000 0.296 13 G C 0.971 175.865 174.900 -0.011 0.000 1.304 13 G CA 0.023 45.116 45.100 -0.012 0.000 0.941 13 G HN 0.443 nan 8.290 nan 0.000 0.475 14 T N -2.197 112.351 114.554 -0.010 0.000 2.857 14 T HA -0.096 4.254 4.350 -0.000 0.000 0.266 14 T C 1.097 175.793 174.700 -0.006 0.000 1.048 14 T CA 1.617 63.707 62.100 -0.016 0.000 1.139 14 T CB -0.318 68.533 68.868 -0.028 0.000 0.874 14 T HN 0.525 nan 8.240 nan 0.000 0.455 15 D N 1.182 121.583 120.400 0.002 0.000 3.038 15 D HA 0.257 4.897 4.640 -0.000 0.000 0.243 15 D C -0.549 175.752 176.300 0.002 0.000 1.245 15 D CA -0.541 53.461 54.000 0.004 0.000 0.871 15 D CB -0.394 40.414 40.800 0.013 0.000 1.089 15 D HN 0.246 nan 8.370 nan 0.000 0.464 16 D N 1.053 121.453 120.400 -0.000 0.000 2.479 16 D HA 0.074 4.714 4.640 -0.000 0.000 0.218 16 D C -0.519 175.773 176.300 -0.014 0.000 1.131 16 D CA -0.617 53.389 54.000 0.009 0.000 0.916 16 D CB 0.455 41.278 40.800 0.038 0.000 1.022 16 D HN 0.096 nan 8.370 nan 0.000 0.515 17 K N 2.693 123.089 120.400 -0.006 0.000 2.368 17 K HA 0.265 4.585 4.320 -0.000 0.000 0.282 17 K C -0.878 175.679 176.600 -0.071 0.000 1.035 17 K CA -0.468 55.787 56.287 -0.052 0.000 0.973 17 K CB 0.724 33.218 32.500 -0.011 0.000 0.957 17 K HN 0.160 nan 8.250 nan 0.000 0.474 18 V N 4.992 124.784 119.914 -0.204 0.000 2.435 18 V HA 0.287 4.407 4.120 -0.000 0.000 0.290 18 V C -0.938 175.007 176.094 -0.248 0.000 1.030 18 V CA -0.848 61.290 62.300 -0.271 0.000 0.881 18 V CB 0.925 32.501 31.823 -0.412 0.000 0.983 18 V HN 0.742 nan 8.190 nan 0.000 0.445 19 W N 2.323 123.525 121.300 -0.163 0.000 2.329 19 W HA 0.414 5.074 4.660 -0.000 0.000 0.312 19 W C 0.166 176.578 176.519 -0.179 0.000 1.054 19 W CA -0.521 56.755 57.345 -0.115 0.000 1.245 19 W CB 1.001 30.476 29.460 0.025 0.000 1.255 19 W HN 0.482 nan 8.180 nan 0.000 0.436 20 D N 3.204 123.588 120.400 -0.026 0.000 2.483 20 D HA 0.026 4.666 4.640 -0.000 0.000 0.220 20 D C 1.209 177.449 176.300 -0.101 0.000 1.173 20 D CA 0.064 54.024 54.000 -0.066 0.000 0.964 20 D CB 0.908 41.654 40.800 -0.088 0.000 1.046 20 D HN 0.295 nan 8.370 nan 0.000 0.517 21 V N 1.531 121.343 119.914 -0.170 0.000 2.809 21 V HA -0.089 4.031 4.120 -0.000 0.000 0.256 21 V C 1.937 177.904 176.094 -0.212 0.000 1.080 21 V CA 1.110 63.210 62.300 -0.334 0.000 1.102 21 V CB -0.748 30.572 31.823 -0.839 0.000 0.705 21 V HN 0.314 nan 8.190 nan 0.000 0.475 22 T N 0.895 115.386 114.554 -0.105 0.000 2.851 22 T HA -0.015 4.334 4.350 -0.000 0.000 0.262 22 T C 1.857 176.482 174.700 -0.125 0.000 1.043 22 T CA 1.723 63.767 62.100 -0.093 0.000 1.140 22 T CB -0.261 68.584 68.868 -0.038 0.000 0.872 22 T HN 0.520 nan 8.240 nan 0.000 0.446 23 N N 0.443 119.077 118.700 -0.111 0.000 2.428 23 N HA 0.135 4.874 4.740 -0.000 0.000 0.181 23 N C 1.369 176.797 175.510 -0.137 0.000 1.028 23 N CA 0.358 53.337 53.050 -0.117 0.000 0.877 23 N CB -0.509 37.922 38.487 -0.092 0.000 1.064 23 N HN 0.352 nan 8.380 nan 0.000 0.434 24 G N 1.613 110.346 108.800 -0.113 0.000 2.661 24 G HA2 -0.068 3.892 3.960 -0.000 0.000 0.272 24 G HA3 -0.068 3.892 3.960 -0.000 0.000 0.272 24 G C 1.037 175.912 174.900 -0.041 0.000 1.296 24 G CA -0.172 44.877 45.100 -0.085 0.000 0.998 24 G HN 0.054 nan 8.290 nan 0.000 0.553 25 K N -1.320 119.098 120.400 0.029 0.000 2.057 25 K HA -0.051 4.269 4.320 -0.000 0.000 0.207 25 K C 1.082 177.819 176.600 0.228 0.000 1.049 25 K CA 0.463 56.840 56.287 0.149 0.000 0.931 25 K CB -0.426 32.148 32.500 0.124 0.000 0.714 25 K HN 0.144 nan 8.250 nan 0.000 0.440 26 V N 2.492 122.448 119.914 0.070 0.000 2.383 26 V HA 0.152 4.272 4.120 -0.000 0.000 0.275 26 V C -0.375 175.632 176.094 -0.145 0.000 1.036 26 V CA -0.465 61.768 62.300 -0.112 0.000 0.889 26 V CB 0.804 32.317 31.823 -0.517 0.000 0.985 26 V HN 0.183 nan 8.190 nan 0.000 0.459 27 R N 5.459 125.967 120.500 0.014 0.000 2.599 27 R HA 0.521 4.861 4.340 -0.000 0.000 0.295 27 R C -1.556 174.776 176.300 0.052 0.000 0.963 27 R CA -0.672 55.391 56.100 -0.060 0.000 0.883 27 R CB 2.064 32.337 30.300 -0.047 0.000 1.171 27 R HN 0.483 nan 8.270 nan 0.000 0.450 28 F N 2.760 122.513 119.950 -0.328 0.000 2.404 28 F HA 0.413 4.940 4.527 -0.000 0.000 0.354 28 F C -0.309 175.412 175.800 -0.132 0.000 1.122 28 F CA -1.026 56.831 58.000 -0.238 0.000 1.080 28 F CB 0.599 39.214 39.000 -0.642 0.000 1.131 28 F HN 0.360 nan 8.300 nan 0.000 0.471 29 Y N -0.130 120.442 120.300 0.452 0.000 2.576 29 Y HA 0.320 4.870 4.550 -0.000 0.000 0.346 29 Y C -0.084 176.035 175.900 0.365 0.000 1.018 29 Y CA -1.574 56.761 58.100 0.391 0.000 1.050 29 Y CB 1.337 39.965 38.460 0.279 0.000 1.280 29 Y HN 0.489 nan 8.280 nan 0.000 0.474 30 Q N 1.430 121.514 119.800 0.473 0.000 2.434 30 Q HA -0.177 4.163 4.340 -0.000 0.000 0.366 30 Q C -2.531 173.556 176.000 0.144 0.000 1.398 30 Q CA -0.254 55.711 55.803 0.269 0.000 1.074 30 Q CB -0.976 27.871 28.738 0.181 0.000 1.236 30 Q HN 0.230 nan 8.270 nan 0.000 0.329 31 P HA -0.078 nan 4.420 nan 0.000 0.268 31 P C 0.728 177.922 177.300 -0.175 0.000 1.204 31 P CA 0.530 63.448 63.100 -0.303 0.000 0.768 31 P CB 1.354 32.918 31.700 -0.227 0.000 0.842 32 S N 2.820 118.371 115.700 -0.249 0.000 2.354 32 S HA -0.155 4.314 4.470 -0.000 0.000 0.219 32 S C 0.790 175.350 174.600 -0.068 0.000 1.035 32 S CA 1.047 59.172 58.200 -0.125 0.000 1.037 32 S CB -0.619 62.501 63.200 -0.134 0.000 0.956 32 S HN 0.600 nan 8.310 nan 0.000 0.428 33 N N -0.540 118.110 118.700 -0.083 0.000 2.425 33 N HA 0.449 5.189 4.740 -0.000 0.000 0.289 33 N C -0.634 174.880 175.510 0.007 0.000 1.074 33 N CA -0.431 52.617 53.050 -0.005 0.000 0.905 33 N CB 1.641 40.135 38.487 0.012 0.000 1.586 33 N HN 0.246 nan 8.380 nan 0.000 0.490 34 L N 1.108 122.391 121.223 0.099 0.000 2.693 34 L HA 0.466 4.805 4.340 -0.000 0.000 0.235 34 L C 1.544 178.579 176.870 0.274 0.000 1.127 34 L CA -0.163 54.786 54.840 0.181 0.000 0.914 34 L CB 0.222 42.408 42.059 0.211 0.000 1.193 34 L HN 0.551 nan 8.230 nan 0.000 0.502 35 G N 0.800 109.778 108.800 0.297 0.000 2.580 35 G HA2 0.483 4.443 3.960 -0.000 0.000 0.225 35 G HA3 0.483 4.443 3.960 -0.000 0.000 0.225 35 G C -0.568 174.523 174.900 0.318 0.000 1.521 35 G CA -0.104 45.277 45.100 0.469 0.000 1.068 35 G HN 0.032 nan 8.290 nan 0.000 0.564 36 L N -3.795 117.574 121.223 0.243 0.000 2.540 36 L HA 0.699 5.039 4.340 -0.000 0.000 0.256 36 L C -0.913 176.000 176.870 0.071 0.000 1.001 36 L CA -1.095 53.828 54.840 0.138 0.000 0.843 36 L CB 1.690 43.847 42.059 0.163 0.000 1.436 36 L HN 0.496 nan 8.230 nan 0.000 0.410 37 Q N 0.039 119.864 119.800 0.042 0.000 2.377 37 Q HA 0.848 5.188 4.340 -0.000 0.000 0.271 37 Q C -1.050 174.960 176.000 0.017 0.000 1.077 37 Q CA -0.788 55.028 55.803 0.022 0.000 0.820 37 Q CB 2.411 31.158 28.738 0.014 0.000 1.347 37 Q HN 0.746 nan 8.270 nan 0.000 0.444 38 S N 0.449 116.156 115.700 0.012 0.000 2.547 38 S HA 0.516 4.986 4.470 -0.000 0.000 0.281 38 S C -1.396 173.210 174.600 0.010 0.000 1.118 38 S CA -0.528 57.678 58.200 0.011 0.000 0.947 38 S CB 1.778 64.984 63.200 0.011 0.000 1.053 38 S HN 0.531 nan 8.310 nan 0.000 0.482 39 T N 3.548 118.109 114.554 0.011 0.000 2.874 39 T HA 0.379 4.729 4.350 -0.000 0.000 0.321 39 T C 0.577 175.288 174.700 0.018 0.000 1.075 39 T CA -0.647 61.461 62.100 0.015 0.000 0.966 39 T CB -0.260 68.616 68.868 0.013 0.000 1.001 39 T HN 0.677 nan 8.240 nan 0.000 0.476 40 N N 4.167 122.880 118.700 0.022 0.000 2.463 40 N HA -0.039 4.701 4.740 -0.000 0.000 0.181 40 N C -0.025 175.507 175.510 0.037 0.000 1.078 40 N CA 0.000 53.065 53.050 0.025 0.000 0.902 40 N CB -0.004 38.496 38.487 0.021 0.000 0.970 40 N HN 0.679 nan 8.380 nan 0.000 0.451 41 N N 0.952 119.680 118.700 0.048 0.000 2.725 41 N HA -0.182 4.558 4.740 -0.000 0.000 0.251 41 N C -0.722 174.850 175.510 0.104 0.000 1.031 41 N CA 0.566 53.658 53.050 0.070 0.000 0.720 41 N CB -1.802 36.714 38.487 0.049 0.000 0.930 41 N HN 0.410 nan 8.380 nan 0.000 0.543 42 I N 0.245 120.876 120.570 0.101 0.000 2.347 42 I HA 0.125 4.295 4.170 -0.000 0.000 0.294 42 I C 0.693 176.911 176.117 0.168 0.000 1.090 42 I CA -0.156 61.204 61.300 0.100 0.000 1.314 42 I CB 0.427 38.451 38.000 0.040 0.000 1.423 42 I HN 0.142 nan 8.210 nan 0.000 0.503 43 W N 7.546 128.844 121.300 -0.003 0.000 2.520 43 W HA 0.431 5.091 4.660 -0.000 0.000 0.323 43 W C -1.111 175.407 176.519 -0.002 0.000 1.062 43 W CA -0.648 56.695 57.345 -0.003 0.000 1.215 43 W CB 1.580 31.038 29.460 -0.003 0.000 1.340 43 W HN 0.470 nan 8.180 nan 0.000 0.516 44 Q N 3.220 122.586 119.800 -0.723 0.000 2.330 44 Q HA 0.272 4.611 4.340 -0.000 0.000 0.269 44 Q C -0.553 175.139 176.000 -0.514 0.000 1.022 44 Q CA -0.526 55.003 55.803 -0.457 0.000 0.796 44 Q CB 2.376 30.903 28.738 -0.353 0.000 1.271 44 Q HN 0.377 nan 8.270 nan 0.000 0.450 45 S N 1.627 117.210 115.700 -0.194 0.000 2.498 45 S HA 0.363 4.833 4.470 -0.000 0.000 0.317 45 S C 0.005 174.568 174.600 -0.063 0.000 1.090 45 S CA -0.742 57.411 58.200 -0.078 0.000 1.089 45 S CB 1.054 64.290 63.200 0.060 0.000 0.997 45 S HN 0.846 nan 8.310 nan 0.000 0.470 46 N N 1.961 120.623 118.700 -0.062 0.000 2.714 46 N HA -0.194 4.546 4.740 -0.000 0.000 0.253 46 N C 1.137 176.615 175.510 -0.054 0.000 1.024 46 N CA 1.598 54.621 53.050 -0.045 0.000 0.726 46 N CB -1.267 37.210 38.487 -0.017 0.000 0.908 46 N HN 1.796 nan 8.380 nan 0.000 0.542 47 G N -0.882 107.870 108.800 -0.080 0.000 2.328 47 G HA2 -0.340 3.620 3.960 -0.000 0.000 0.256 47 G HA3 -0.340 3.620 3.960 -0.000 0.000 0.256 47 G C 0.394 175.254 174.900 -0.068 0.000 1.014 47 G CA 0.561 45.617 45.100 -0.074 0.000 0.620 47 G HN 1.029 nan 8.290 nan 0.000 0.530 48 I N 0.275 120.811 120.570 -0.057 0.000 2.395 48 I HA 0.674 4.843 4.170 -0.000 0.000 0.289 48 I C 0.571 176.658 176.117 -0.049 0.000 1.023 48 I CA 0.028 61.303 61.300 -0.041 0.000 1.350 48 I CB 1.067 39.055 38.000 -0.021 0.000 1.409 48 I HN 0.230 nan 8.210 nan 0.000 0.507 49 G N 6.015 114.792 108.800 -0.039 0.000 2.322 49 G HA2 0.524 4.484 3.960 -0.000 0.000 0.309 49 G HA3 0.524 4.484 3.960 -0.000 0.000 0.309 49 G C -0.729 174.170 174.900 -0.002 0.000 1.121 49 G CA -0.411 44.668 45.100 -0.035 0.000 0.886 49 G HN 0.550 nan 8.290 nan 0.000 0.447 50 V N 4.128 124.055 119.914 0.021 0.000 2.417 50 V HA 0.467 4.587 4.120 -0.000 0.000 0.291 50 V C 0.158 176.288 176.094 0.060 0.000 1.024 50 V CA -0.698 61.631 62.300 0.049 0.000 0.861 50 V CB 1.640 33.511 31.823 0.080 0.000 0.985 50 V HN 0.824 nan 8.190 nan 0.000 0.436 51 M N 3.913 123.540 119.600 0.045 0.000 2.205 51 M HA 0.591 5.071 4.480 -0.000 0.000 0.344 51 M C 0.782 177.108 176.300 0.043 0.000 1.085 51 M CA -0.202 55.124 55.300 0.044 0.000 1.001 51 M CB 1.466 34.082 32.600 0.028 0.000 1.626 51 M HN 0.801 nan 8.290 nan 0.000 0.442 52 G N 2.250 111.079 108.800 0.048 0.000 3.022 52 G HA2 0.283 4.243 3.960 -0.000 0.000 0.157 52 G HA3 0.283 4.243 3.960 -0.000 0.000 0.157 52 G C -0.507 174.409 174.900 0.026 0.000 1.691 52 G CA 0.089 45.212 45.100 0.037 0.000 1.079 52 G HN 0.698 nan 8.290 nan 0.000 0.549 53 T N -1.548 113.019 114.554 0.020 0.000 2.792 53 T HA 0.568 4.918 4.350 -0.000 0.000 0.280 53 T C -0.209 174.499 174.700 0.014 0.000 0.990 53 T CA -0.778 61.330 62.100 0.014 0.000 0.960 53 T CB 1.625 70.498 68.868 0.009 0.000 0.939 53 T HN 0.714 nan 8.240 nan 0.000 0.439 54 R N 1.658 122.166 120.500 0.013 0.000 2.220 54 R HA 0.485 4.825 4.340 -0.000 0.000 0.340 54 R C -0.643 175.662 176.300 0.009 0.000 1.076 54 R CA -0.581 55.526 56.100 0.013 0.000 0.920 54 R CB 0.055 30.363 30.300 0.014 0.000 1.062 54 R HN 0.546 nan 8.270 nan 0.000 0.469 55 S N 4.842 120.546 115.700 0.006 0.000 2.405 55 S HA 0.101 4.571 4.470 -0.000 0.000 0.291 55 S C 0.221 174.822 174.600 0.002 0.000 1.137 55 S CA -0.848 57.352 58.200 0.000 0.000 1.061 55 S CB 0.459 63.657 63.200 -0.004 0.000 1.001 55 S HN 0.676 nan 8.310 nan 0.000 0.507 56 I N 4.444 125.016 120.570 0.003 0.000 2.349 56 I HA 0.088 4.258 4.170 -0.000 0.000 0.302 56 I C 0.093 176.209 176.117 -0.001 0.000 1.180 56 I CA 0.375 61.680 61.300 0.009 0.000 1.405 56 I CB -0.755 37.258 38.000 0.021 0.000 1.474 56 I HN 0.551 nan 8.210 nan 0.000 0.632 57 T N 6.412 120.965 114.554 -0.002 0.000 2.907 57 T HA 0.271 4.621 4.350 -0.000 0.000 0.298 57 T C -0.054 174.640 174.700 -0.011 0.000 1.017 57 T CA -0.526 61.567 62.100 -0.011 0.000 1.118 57 T CB 0.627 69.490 68.868 -0.008 0.000 0.948 57 T HN 0.400 nan 8.240 nan 0.000 0.531 58 Q N 2.939 122.721 119.800 -0.030 0.000 2.322 58 Q HA 0.398 4.738 4.340 -0.000 0.000 0.265 58 Q C -2.365 173.608 176.000 -0.044 0.000 0.985 58 Q CA -2.030 53.746 55.803 -0.045 0.000 0.849 58 Q CB 1.885 30.571 28.738 -0.086 0.000 1.274 58 Q HN 0.471 nan 8.270 nan 0.000 0.449 59 P HA 0.218 nan 4.420 nan 0.000 0.284 59 P C -0.518 176.751 177.300 -0.053 0.000 1.258 59 P CA -0.595 62.483 63.100 -0.036 0.000 0.824 59 P CB 1.133 32.820 31.700 -0.021 0.000 1.038 60 Q N 0.669 120.443 119.800 -0.043 0.000 2.369 60 Q HA 0.121 4.461 4.340 -0.000 0.000 0.295 60 Q C -0.141 175.816 176.000 -0.071 0.000 1.075 60 Q CA 0.578 56.358 55.803 -0.039 0.000 0.941 60 Q CB 0.102 28.820 28.738 -0.033 0.000 1.260 60 Q HN 0.414 nan 8.270 nan 0.000 0.417 61 I N 1.750 122.281 120.570 -0.065 0.000 2.362 61 I HA 0.224 4.394 4.170 -0.000 0.000 0.289 61 I C -0.147 175.851 176.117 -0.197 0.000 0.994 61 I CA -0.269 60.915 61.300 -0.194 0.000 1.158 61 I CB 1.425 39.275 38.000 -0.251 0.000 1.315 61 I HN 0.534 nan 8.210 nan 0.000 0.451 62 E N 6.868 126.879 120.200 -0.314 0.000 2.155 62 E HA 0.454 4.804 4.350 -0.000 0.000 0.264 62 E C -1.603 174.788 176.600 -0.348 0.000 0.886 62 E CA -0.586 55.674 56.400 -0.234 0.000 0.752 62 E CB 1.152 30.771 29.700 -0.136 0.000 1.133 62 E HN 0.334 nan 8.360 nan 0.000 0.414 63 F N 2.532 122.379 119.950 -0.172 0.000 2.458 63 F HA 0.362 4.888 4.527 -0.000 0.000 0.330 63 F C 0.705 176.441 175.800 -0.107 0.000 1.082 63 F CA -0.849 57.027 58.000 -0.207 0.000 0.995 63 F CB 1.399 40.038 39.000 -0.601 0.000 1.170 63 F HN 0.219 nan 8.300 nan 0.000 0.478 64 K N 3.317 123.861 120.400 0.239 0.000 2.250 64 K HA 0.316 4.636 4.320 -0.000 0.000 0.285 64 K C -0.937 175.838 176.600 0.292 0.000 1.097 64 K CA -0.444 55.977 56.287 0.223 0.000 0.913 64 K CB 0.319 32.965 32.500 0.243 0.000 1.179 64 K HN 0.568 nan 8.250 nan 0.000 0.462 65 L N 3.770 125.122 121.223 0.215 0.000 2.283 65 L HA 0.260 4.600 4.340 -0.000 0.000 0.287 65 L C -0.896 176.100 176.870 0.209 0.000 1.073 65 L CA -0.062 54.927 54.840 0.248 0.000 0.822 65 L CB 0.639 42.834 42.059 0.226 0.000 1.186 65 L HN 0.450 nan 8.230 nan 0.000 0.436 66 E N 2.557 122.898 120.200 0.235 0.000 2.195 66 E HA 0.489 4.839 4.350 -0.000 0.000 0.271 66 E C -0.609 175.974 176.600 -0.027 0.000 0.923 66 E CA -0.434 56.022 56.400 0.093 0.000 0.790 66 E CB 1.793 31.555 29.700 0.103 0.000 1.155 66 E HN 0.676 nan 8.360 nan 0.000 0.402 67 T N -0.902 113.566 114.554 -0.143 0.000 2.895 67 T HA 0.520 4.869 4.350 -0.000 0.000 0.283 67 T C -0.202 174.311 174.700 -0.312 0.000 1.014 67 T CA -0.613 61.429 62.100 -0.097 0.000 1.037 67 T CB 0.460 69.320 68.868 -0.014 0.000 1.006 67 T HN 0.331 nan 8.240 nan 0.000 0.468 68 F N 0.928 120.926 119.950 0.080 0.000 2.881 68 F HA 0.454 4.981 4.527 -0.000 0.000 0.343 68 F C 1.491 177.327 175.800 0.059 0.000 1.233 68 F CA -1.023 57.022 58.000 0.075 0.000 1.262 68 F CB 0.256 39.297 39.000 0.069 0.000 0.980 68 F HN 0.964 nan 8.300 nan 0.000 0.506 69 G N 0.245 109.135 108.800 0.149 0.000 2.716 69 G HA2 0.105 4.065 3.960 -0.000 0.000 0.251 69 G HA3 0.105 4.065 3.960 -0.000 0.000 0.251 69 G C 0.668 175.626 174.900 0.097 0.000 1.224 69 G CA -0.198 44.970 45.100 0.113 0.000 0.891 69 G HN 0.484 nan 8.290 nan 0.000 0.561 70 E N -1.099 119.147 120.200 0.076 0.000 2.364 70 E HA 0.134 4.483 4.350 -0.000 0.000 0.196 70 E C 0.998 177.626 176.600 0.046 0.000 0.990 70 E CA 0.623 57.060 56.400 0.061 0.000 0.886 70 E CB 0.478 30.210 29.700 0.052 0.000 0.866 70 E HN 0.452 nan 8.360 nan 0.000 0.493 71 S N -1.085 114.641 115.700 0.045 0.000 2.685 71 S HA 0.317 4.787 4.470 -0.000 0.000 0.282 71 S C 0.557 175.176 174.600 0.032 0.000 1.159 71 S CA -0.832 57.389 58.200 0.035 0.000 0.833 71 S CB 1.032 64.257 63.200 0.041 0.000 1.151 71 S HN 0.042 nan 8.310 nan 0.000 0.485 72 L N 0.759 121.996 121.223 0.023 0.000 2.083 72 L HA -0.052 4.288 4.340 -0.000 0.000 0.209 72 L C 2.817 179.786 176.870 0.165 0.000 1.083 72 L CA 1.827 56.677 54.840 0.018 0.000 0.752 72 L CB -0.377 41.698 42.059 0.028 0.000 0.899 72 L HN 0.995 nan 8.230 nan 0.000 0.433 73 E N -0.019 120.266 120.200 0.141 0.000 2.051 73 E HA -0.313 4.037 4.350 -0.000 0.000 0.192 73 E C 2.019 178.708 176.600 0.147 0.000 0.991 73 E CA 1.599 58.086 56.400 0.146 0.000 0.799 73 E CB 0.035 29.783 29.700 0.079 0.000 0.748 73 E HN 0.441 nan 8.360 nan 0.000 0.449 74 E N -0.124 120.139 120.200 0.106 0.000 2.106 74 E HA -0.165 4.185 4.350 -0.000 0.000 0.192 74 E C 1.908 178.571 176.600 0.106 0.000 0.984 74 E CA 0.969 57.427 56.400 0.096 0.000 0.806 74 E CB 0.096 29.841 29.700 0.075 0.000 0.750 74 E HN 0.265 nan 8.360 nan 0.000 0.458 75 N N -0.444 118.318 118.700 0.103 0.000 2.216 75 N HA -0.139 4.601 4.740 -0.000 0.000 0.183 75 N C 1.553 177.105 175.510 0.071 0.000 1.017 75 N CA 0.888 53.999 53.050 0.102 0.000 0.861 75 N CB -0.168 38.412 38.487 0.155 0.000 0.986 75 N HN 0.249 nan 8.380 nan 0.000 0.428 76 Y N 1.483 121.859 120.300 0.127 0.000 2.242 76 Y HA -0.121 4.429 4.550 -0.000 0.000 0.291 76 Y C 2.643 178.557 175.900 0.024 0.000 1.137 76 Y CA 1.072 59.223 58.100 0.086 0.000 1.181 76 Y CB -0.235 38.275 38.460 0.084 0.000 0.989 76 Y HN 0.037 nan 8.280 nan 0.000 0.527 77 Q N 0.181 120.100 119.800 0.198 0.000 2.230 77 Q HA -0.088 4.252 4.340 -0.000 0.000 0.202 77 Q C 1.843 177.918 176.000 0.125 0.000 0.963 77 Q CA 1.306 57.191 55.803 0.137 0.000 0.866 77 Q CB -0.331 28.476 28.738 0.116 0.000 0.931 77 Q HN 0.524 nan 8.270 nan 0.000 0.452 78 L N -1.130 120.153 121.223 0.099 0.000 2.023 78 L HA -0.110 4.230 4.340 -0.000 0.000 0.205 78 L C 2.319 179.220 176.870 0.052 0.000 1.073 78 L CA 0.800 55.708 54.840 0.114 0.000 0.745 78 L CB -0.476 41.628 42.059 0.074 0.000 0.900 78 L HN 0.276 nan 8.230 nan 0.000 0.435 79 M N 0.022 119.561 119.600 -0.102 0.000 2.106 79 M HA -0.279 4.201 4.480 -0.000 0.000 0.259 79 M C 2.328 178.610 176.300 -0.030 0.000 1.068 79 M CA 1.807 57.008 55.300 -0.164 0.000 1.100 79 M CB -0.872 31.437 32.600 -0.485 0.000 1.351 79 M HN 0.219 nan 8.290 nan 0.000 0.404 80 K N 0.009 120.424 120.400 0.026 0.000 2.025 80 K HA -0.173 4.147 4.320 -0.000 0.000 0.207 80 K C 1.500 178.133 176.600 0.055 0.000 1.049 80 K CA 1.494 57.810 56.287 0.048 0.000 0.933 80 K CB 0.056 32.602 32.500 0.076 0.000 0.714 80 K HN 0.210 nan 8.250 nan 0.000 0.438 81 D N 0.048 120.517 120.400 0.114 0.000 2.097 81 D HA -0.156 4.483 4.640 -0.000 0.000 0.197 81 D C 1.706 178.093 176.300 0.144 0.000 0.984 81 D CA 0.906 55.020 54.000 0.190 0.000 0.826 81 D CB -0.263 40.728 40.800 0.318 0.000 0.973 81 D HN 0.158 nan 8.370 nan 0.000 0.460 82 F N 1.788 121.598 119.950 -0.234 0.000 2.060 82 F HA -0.199 4.328 4.527 -0.000 0.000 0.295 82 F C 2.253 177.773 175.800 -0.467 0.000 1.120 82 F CA 1.080 58.594 58.000 -0.810 0.000 1.205 82 F CB -0.555 37.865 39.000 -0.967 0.000 0.986 82 F HN -0.233 nan 8.300 nan 0.000 0.470 83 V N 1.168 120.868 119.914 -0.357 0.000 2.332 83 V HA -0.340 3.780 4.120 -0.000 0.000 0.248 83 V C 2.162 178.104 176.094 -0.253 0.000 1.055 83 V CA 2.164 64.259 62.300 -0.342 0.000 1.038 83 V CB -0.974 30.756 31.823 -0.155 0.000 0.651 83 V HN 0.393 nan 8.190 nan 0.000 0.450 84 N N 0.181 118.792 118.700 -0.148 0.000 2.244 84 N HA -0.132 4.608 4.740 -0.000 0.000 0.183 84 N C 1.508 176.965 175.510 -0.089 0.000 1.016 84 N CA 1.351 54.350 53.050 -0.085 0.000 0.866 84 N CB -0.386 38.086 38.487 -0.025 0.000 0.980 84 N HN 0.473 nan 8.380 nan 0.000 0.430 85 D N 0.783 121.113 120.400 -0.117 0.000 2.144 85 D HA -0.012 4.628 4.640 -0.000 0.000 0.200 85 D C 2.001 178.214 176.300 -0.144 0.000 0.978 85 D CA 0.452 54.411 54.000 -0.069 0.000 0.833 85 D CB -0.119 40.706 40.800 0.041 0.000 0.961 85 D HN 0.301 nan 8.370 nan 0.000 0.470 86 I N 0.123 120.521 120.570 -0.287 0.000 2.439 86 I HA -0.179 3.991 4.170 -0.000 0.000 0.251 86 I C 2.109 178.161 176.117 -0.109 0.000 1.139 86 I CA 0.586 61.750 61.300 -0.226 0.000 1.438 86 I CB -0.027 37.778 38.000 -0.325 0.000 1.085 86 I HN -0.025 nan 8.210 nan 0.000 0.427 87 L N 0.163 121.322 121.223 -0.107 0.000 2.131 87 L HA -0.119 4.221 4.340 -0.000 0.000 0.206 87 L C 2.800 179.651 176.870 -0.032 0.000 1.087 87 L CA 1.219 56.025 54.840 -0.057 0.000 0.767 87 L CB -0.644 41.381 42.059 -0.056 0.000 0.917 87 L HN 0.313 nan 8.230 nan 0.000 0.441 88 S N -0.760 114.920 115.700 -0.033 0.000 2.383 88 S HA -0.100 4.369 4.470 -0.000 0.000 0.229 88 S C 0.984 175.576 174.600 -0.014 0.000 1.030 88 S CA 0.827 59.018 58.200 -0.015 0.000 1.002 88 S CB -0.273 62.923 63.200 -0.006 0.000 0.829 88 S HN 0.168 nan 8.310 nan 0.000 0.467 89 K N 2.073 122.455 120.400 -0.029 0.000 2.156 89 K HA 0.253 4.573 4.320 -0.000 0.000 0.271 89 K C 1.008 177.603 176.600 -0.008 0.000 0.995 89 K CA -0.360 55.900 56.287 -0.046 0.000 0.890 89 K CB 1.573 34.006 32.500 -0.112 0.000 1.073 89 K HN 0.515 nan 8.250 nan 0.000 0.454 90 K N 1.515 121.943 120.400 0.047 0.000 2.209 90 K HA -0.110 4.210 4.320 -0.000 0.000 0.204 90 K C 0.312 177.059 176.600 0.245 0.000 1.048 90 K CA 1.169 57.539 56.287 0.137 0.000 0.940 90 K CB -0.359 32.245 32.500 0.172 0.000 0.729 90 K HN 0.492 nan 8.250 nan 0.000 0.451 91 F N -1.760 118.208 119.950 0.030 0.000 2.608 91 F HA 0.567 5.093 4.527 -0.000 0.000 0.309 91 F C -1.512 174.319 175.800 0.053 0.000 1.103 91 F CA -1.515 56.512 58.000 0.045 0.000 0.954 91 F CB 1.606 40.629 39.000 0.038 0.000 1.267 91 F HN -0.344 nan 8.300 nan 0.000 0.444 92 V N 2.516 122.475 119.914 0.074 0.000 2.384 92 V HA 0.398 4.518 4.120 -0.000 0.000 0.287 92 V C -0.262 175.871 176.094 0.065 0.000 1.020 92 V CA -0.518 61.773 62.300 -0.015 0.000 0.850 92 V CB 1.832 33.662 31.823 0.011 0.000 0.987 92 V HN 0.946 nan 8.190 nan 0.000 0.436 93 T N 6.790 121.383 114.554 0.066 0.000 2.761 93 T HA 0.400 4.750 4.350 -0.000 0.000 0.296 93 T C -0.245 174.567 174.700 0.187 0.000 0.934 93 T CA -0.030 62.168 62.100 0.163 0.000 1.091 93 T CB 0.734 69.665 68.868 0.106 0.000 0.896 93 T HN 0.386 nan 8.240 nan 0.000 0.515 94 L N 2.912 124.251 121.223 0.193 0.000 2.379 94 L HA 0.540 4.880 4.340 -0.000 0.000 0.269 94 L C 0.075 177.145 176.870 0.333 0.000 1.084 94 L CA -0.331 54.641 54.840 0.219 0.000 0.802 94 L CB 1.187 43.321 42.059 0.125 0.000 1.175 94 L HN 0.673 nan 8.230 nan 0.000 0.448 95 E N 2.940 123.334 120.200 0.323 0.000 2.216 95 E HA 0.155 4.505 4.350 -0.000 0.000 0.260 95 E C -2.002 174.766 176.600 0.281 0.000 0.880 95 E CA -0.734 55.756 56.400 0.150 0.000 0.765 95 E CB 0.978 30.765 29.700 0.146 0.000 1.174 95 E HN 0.587 nan 8.360 nan 0.000 0.417 96 Y N 4.299 124.608 120.300 0.014 0.000 2.454 96 Y HA 0.266 4.816 4.550 -0.000 0.000 0.345 96 Y C -0.847 175.006 175.900 -0.078 0.000 0.970 96 Y CA -0.754 57.364 58.100 0.031 0.000 1.204 96 Y CB 0.933 39.225 38.460 -0.279 0.000 1.122 96 Y HN 0.579 nan 8.280 nan 0.000 0.514 97 Q N 4.348 124.102 119.800 -0.077 0.000 2.353 97 Q HA 0.666 5.006 4.340 -0.000 0.000 0.268 97 Q C -1.028 174.650 176.000 -0.537 0.000 1.045 97 Q CA -0.551 55.067 55.803 -0.309 0.000 0.811 97 Q CB 1.740 30.375 28.738 -0.172 0.000 1.305 97 Q HN 0.799 nan 8.270 nan 0.000 0.447 98 T N -1.084 112.996 114.554 -0.790 0.000 2.681 98 T HA 0.296 4.646 4.350 -0.000 0.000 0.296 98 T C 0.493 174.856 174.700 -0.563 0.000 1.157 98 T CA -0.719 60.914 62.100 -0.778 0.000 1.025 98 T CB 0.912 69.052 68.868 -1.214 0.000 1.441 98 T HN 0.600 nan 8.240 nan 0.000 0.504 99 E N 0.091 120.039 120.200 -0.420 0.000 2.118 99 E HA -0.109 4.241 4.350 -0.000 0.000 0.195 99 E C 1.851 178.299 176.600 -0.254 0.000 0.992 99 E CA 1.888 58.126 56.400 -0.270 0.000 0.804 99 E CB -0.530 29.052 29.700 -0.197 0.000 0.741 99 E HN 0.720 nan 8.360 nan 0.000 0.458 100 I N -2.015 118.355 120.570 -0.333 0.000 2.867 100 I HA 0.137 4.307 4.170 -0.000 0.000 0.265 100 I C 0.525 176.566 176.117 -0.126 0.000 1.162 100 I CA -0.152 61.033 61.300 -0.192 0.000 1.471 100 I CB 0.199 38.147 38.000 -0.086 0.000 1.123 100 I HN -0.111 nan 8.210 nan 0.000 0.440 101 F N 0.419 120.239 119.950 -0.217 0.000 2.629 101 F HA 0.698 5.225 4.527 -0.000 0.000 0.316 101 F C -0.740 174.886 175.800 -0.289 0.000 1.081 101 F CA -1.354 56.502 58.000 -0.239 0.000 0.954 101 F CB 1.227 40.054 39.000 -0.288 0.000 1.337 101 F HN -0.108 nan 8.300 nan 0.000 0.474 102 Q N 2.914 122.759 119.800 0.075 0.000 2.533 102 Q HA 0.604 4.944 4.340 -0.000 0.000 0.251 102 Q C -1.786 174.101 176.000 -0.188 0.000 0.966 102 Q CA -0.656 55.094 55.803 -0.088 0.000 0.714 102 Q CB 2.019 30.693 28.738 -0.107 0.000 1.284 102 Q HN 0.873 nan 8.270 nan 0.000 0.478 103 V N 0.213 119.965 119.914 -0.270 0.000 3.096 103 V HA 0.733 4.852 4.120 -0.000 0.000 0.319 103 V C -1.120 174.717 176.094 -0.428 0.000 1.103 103 V CA -0.692 61.446 62.300 -0.270 0.000 1.016 103 V CB 1.421 33.119 31.823 -0.208 0.000 1.090 103 V HN 0.572 nan 8.190 nan 0.000 0.449 104 Y N -0.168 120.150 120.300 0.031 0.000 2.545 104 Y HA 0.872 5.422 4.550 -0.000 0.000 0.348 104 Y C 0.203 176.196 175.900 0.154 0.000 1.002 104 Y CA -0.390 57.673 58.100 -0.061 0.000 1.039 104 Y CB 2.362 40.445 38.460 -0.629 0.000 1.271 104 Y HN 1.062 nan 8.280 nan 0.000 0.467 105 A N 0.878 123.945 122.820 0.412 0.000 2.386 105 A HA 0.650 4.970 4.320 -0.000 0.000 0.311 105 A C -1.514 176.265 177.584 0.325 0.000 1.068 105 A CA -0.810 51.382 52.037 0.257 0.000 0.743 105 A CB 0.902 19.821 19.000 -0.134 0.000 1.258 105 A HN 0.678 nan 8.150 nan 0.000 0.429 106 D N 2.636 123.223 120.400 0.312 0.000 2.540 106 D HA 0.365 5.005 4.640 -0.000 0.000 0.251 106 D C -0.131 176.285 176.300 0.193 0.000 1.159 106 D CA 0.267 54.465 54.000 0.331 0.000 0.974 106 D CB 0.433 41.411 40.800 0.297 0.000 0.996 106 D HN 0.449 nan 8.370 nan 0.000 0.512 107 L N 0.734 122.031 121.223 0.123 0.000 2.436 107 L HA 0.504 4.844 4.340 -0.000 0.000 0.265 107 L C 0.748 177.754 176.870 0.227 0.000 1.168 107 L CA -0.547 54.342 54.840 0.081 0.000 0.815 107 L CB 0.731 42.656 42.059 -0.223 0.000 1.109 107 L HN 0.147 nan 8.230 nan 0.000 0.462 108 A N 3.408 126.394 122.820 0.276 0.000 2.331 108 A HA 0.442 4.762 4.320 -0.000 0.000 0.320 108 A C -0.540 177.230 177.584 0.311 0.000 1.138 108 A CA -0.591 51.602 52.037 0.260 0.000 0.790 108 A CB 1.260 20.349 19.000 0.147 0.000 1.206 108 A HN 0.621 nan 8.150 nan 0.000 0.470 109 L N 3.391 124.753 121.223 0.233 0.000 2.597 109 L HA 0.235 4.575 4.340 -0.000 0.000 0.271 109 L C 0.988 177.809 176.870 -0.081 0.000 1.157 109 L CA 0.848 55.686 54.840 -0.002 0.000 0.928 109 L CB 0.560 42.584 42.059 -0.058 0.000 1.216 109 L HN 0.901 nan 8.230 nan 0.000 0.481 110 A N 4.747 127.471 122.820 -0.161 0.000 1.887 110 A HA 0.059 4.379 4.320 -0.000 0.000 0.210 110 A C 0.357 177.861 177.584 -0.134 0.000 1.221 110 A CA 0.594 52.567 52.037 -0.107 0.000 0.635 110 A CB 0.094 19.050 19.000 -0.073 0.000 0.881 110 A HN 0.762 nan 8.150 nan 0.000 0.456 111 D N -2.261 118.018 120.400 -0.202 0.000 2.937 111 D HA 0.448 5.087 4.640 -0.000 0.000 0.215 111 D C -1.656 174.528 176.300 -0.193 0.000 1.274 111 D CA -0.184 53.722 54.000 -0.157 0.000 0.869 111 D CB 2.017 42.752 40.800 -0.108 0.000 1.675 111 D HN 0.184 nan 8.370 nan 0.000 0.538 112 V N 2.805 122.638 119.914 -0.135 0.000 2.789 112 V HA 0.805 4.925 4.120 -0.000 0.000 0.311 112 V C -0.682 175.387 176.094 -0.041 0.000 1.073 112 V CA -0.156 62.082 62.300 -0.102 0.000 0.921 112 V CB 2.035 33.794 31.823 -0.108 0.000 1.009 112 V HN 0.815 nan 8.190 nan 0.000 0.426 113 T N 3.051 117.601 114.554 -0.008 0.000 2.855 113 T HA 0.652 5.002 4.350 -0.000 0.000 0.281 113 T C -0.747 174.001 174.700 0.080 0.000 1.007 113 T CA -0.763 61.353 62.100 0.026 0.000 1.009 113 T CB 1.652 70.531 68.868 0.019 0.000 0.983 113 T HN 0.728 nan 8.240 nan 0.000 0.455 114 K N 2.141 122.602 120.400 0.103 0.000 2.545 114 K HA 0.541 4.860 4.320 -0.000 0.000 0.252 114 K C -0.737 175.948 176.600 0.142 0.000 0.948 114 K CA -0.502 55.904 56.287 0.198 0.000 0.827 114 K CB 1.429 34.061 32.500 0.218 0.000 1.128 114 K HN 1.004 nan 8.250 nan 0.000 0.429 115 T N -0.446 114.166 114.554 0.097 0.000 2.907 115 T HA 0.355 4.705 4.350 -0.000 0.000 0.290 115 T C 0.274 174.764 174.700 -0.350 0.000 1.066 115 T CA -0.871 61.183 62.100 -0.076 0.000 1.012 115 T CB 1.580 70.387 68.868 -0.103 0.000 1.184 115 T HN 0.531 nan 8.240 nan 0.000 0.522 116 E N 0.018 119.955 120.200 -0.438 0.000 2.394 116 E HA 0.219 4.569 4.350 -0.000 0.000 0.191 116 E C 0.625 176.652 176.600 -0.954 0.000 1.044 116 E CA -0.466 55.440 56.400 -0.824 0.000 0.939 116 E CB -0.011 29.525 29.700 -0.273 0.000 1.089 116 E HN 0.806 nan 8.360 nan 0.000 0.456 117 G N 1.186 109.518 108.800 -0.780 0.000 2.977 117 G HA2 0.172 4.131 3.960 -0.000 0.000 0.306 117 G HA3 0.172 4.131 3.960 -0.000 0.000 0.306 117 G C -0.683 173.901 174.900 -0.527 0.000 0.885 117 G CA -0.303 44.502 45.100 -0.492 0.000 1.649 117 G HN 0.127 nan 8.290 nan 0.000 0.514 118 Y N 1.155 121.319 120.300 -0.226 0.000 2.313 118 Y HA 0.488 5.038 4.550 -0.000 0.000 0.332 118 Y C 1.312 177.109 175.900 -0.172 0.000 1.071 118 Y CA -0.639 57.292 58.100 -0.283 0.000 1.169 118 Y CB 1.690 39.948 38.460 -0.338 0.000 1.192 118 Y HN 0.472 nan 8.280 nan 0.000 0.487 119 G N 2.278 111.078 108.800 0.001 0.000 2.563 119 G HA2 0.233 4.192 3.960 -0.000 0.000 0.283 119 G HA3 0.233 4.192 3.960 -0.000 0.000 0.283 119 G C -0.797 174.101 174.900 -0.004 0.000 1.309 119 G CA -1.058 44.034 45.100 -0.012 0.000 1.022 119 G HN 0.558 nan 8.290 nan 0.000 0.501 120 K N 0.583 120.981 120.400 -0.003 0.000 2.504 120 K HA -0.079 4.241 4.320 -0.000 0.000 0.278 120 K C 0.054 176.653 176.600 -0.001 0.000 1.025 120 K CA 0.976 57.266 56.287 0.004 0.000 1.093 120 K CB -0.056 32.453 32.500 0.015 0.000 0.873 120 K HN 0.616 nan 8.250 nan 0.000 0.483 121 N N 1.488 120.186 118.700 -0.003 0.000 2.754 121 N HA -0.203 4.537 4.740 -0.000 0.000 0.248 121 N C 0.334 175.815 175.510 -0.049 0.000 1.093 121 N CA 0.423 53.468 53.050 -0.009 0.000 0.699 121 N CB -1.231 37.264 38.487 0.014 0.000 1.016 121 N HN 1.010 nan 8.380 nan 0.000 0.552 122 G N -1.255 107.487 108.800 -0.096 0.000 2.221 122 G HA2 -0.357 3.603 3.960 -0.000 0.000 0.265 122 G HA3 -0.357 3.603 3.960 -0.000 0.000 0.265 122 G C 0.282 175.018 174.900 -0.275 0.000 1.041 122 G CA 0.647 45.581 45.100 -0.278 0.000 0.807 122 G HN 0.606 nan 8.290 nan 0.000 0.502 123 T N -0.865 113.632 114.554 -0.095 0.000 2.802 123 T HA 0.546 4.896 4.350 -0.000 0.000 0.305 123 T C 0.112 174.813 174.700 0.001 0.000 1.053 123 T CA 0.299 62.388 62.100 -0.018 0.000 1.058 123 T CB 0.203 69.034 68.868 -0.061 0.000 0.988 123 T HN 0.245 nan 8.240 nan 0.000 0.539 124 F N 0.861 120.773 119.950 -0.063 0.000 2.546 124 F HA 0.514 5.041 4.527 -0.000 0.000 0.320 124 F C 0.364 176.139 175.800 -0.042 0.000 1.076 124 F CA -0.776 57.223 58.000 -0.001 0.000 0.928 124 F CB 2.290 41.291 39.000 0.002 0.000 1.189 124 F HN 0.400 nan 8.300 nan 0.000 0.465 125 S N 2.920 118.718 115.700 0.163 0.000 2.745 125 S HA 0.491 4.960 4.470 -0.000 0.000 0.283 125 S C -1.223 173.449 174.600 0.119 0.000 1.170 125 S CA -0.498 57.764 58.200 0.102 0.000 1.119 125 S CB 0.102 63.322 63.200 0.033 0.000 1.035 125 S HN 0.564 nan 8.310 nan 0.000 0.483 126 E N 2.616 122.901 120.200 0.142 0.000 2.393 126 E HA 0.426 4.775 4.350 -0.000 0.000 0.273 126 E C -1.129 175.523 176.600 0.087 0.000 0.918 126 E CA -0.836 55.635 56.400 0.118 0.000 0.773 126 E CB 1.755 31.546 29.700 0.152 0.000 1.275 126 E HN 0.500 nan 8.360 nan 0.000 0.451 127 K N 1.177 121.605 120.400 0.047 0.000 2.235 127 K HA 0.532 4.852 4.320 -0.000 0.000 0.266 127 K C -0.349 176.235 176.600 -0.028 0.000 0.980 127 K CA -0.464 55.833 56.287 0.016 0.000 0.849 127 K CB 1.575 34.074 32.500 -0.001 0.000 1.098 127 K HN 0.383 nan 8.250 nan 0.000 0.445 128 I N 2.734 123.268 120.570 -0.060 0.000 2.355 128 I HA 0.231 4.401 4.170 -0.000 0.000 0.288 128 I C -0.924 175.047 176.117 -0.242 0.000 0.999 128 I CA -0.164 61.032 61.300 -0.174 0.000 1.163 128 I CB 1.310 39.224 38.000 -0.143 0.000 1.316 128 I HN 0.542 nan 8.210 nan 0.000 0.454 129 T N 6.901 121.261 114.554 -0.324 0.000 2.859 129 T HA 0.550 4.900 4.350 -0.000 0.000 0.281 129 T C -0.733 173.718 174.700 -0.414 0.000 1.005 129 T CA -0.248 61.705 62.100 -0.246 0.000 1.025 129 T CB 1.023 69.802 68.868 -0.148 0.000 0.977 129 T HN 0.259 nan 8.240 nan 0.000 0.458 130 F N 0.732 120.660 119.950 -0.036 0.000 2.563 130 F HA 0.428 4.954 4.527 -0.000 0.000 0.316 130 F C 0.245 176.026 175.800 -0.032 0.000 1.076 130 F CA -1.065 56.929 58.000 -0.010 0.000 0.921 130 F CB 1.872 40.894 39.000 0.037 0.000 1.209 130 F HN 0.396 nan 8.300 nan 0.000 0.462 131 D N 2.506 123.017 120.400 0.186 0.000 2.163 131 D HA 0.469 5.108 4.640 -0.000 0.000 0.248 131 D C -0.386 175.960 176.300 0.076 0.000 1.035 131 D CA -0.104 53.945 54.000 0.082 0.000 0.872 131 D CB 1.948 42.776 40.800 0.046 0.000 1.183 131 D HN 0.269 nan 8.370 nan 0.000 0.445 132 I N 2.750 123.325 120.570 0.007 0.000 2.353 132 I HA 0.258 4.428 4.170 -0.000 0.000 0.293 132 I C 1.314 177.401 176.117 -0.051 0.000 0.992 132 I CA -0.501 60.779 61.300 -0.033 0.000 1.268 132 I CB 1.467 39.407 38.000 -0.098 0.000 1.387 132 I HN 0.284 nan 8.210 nan 0.000 0.478 133 I N 2.934 123.471 120.570 -0.055 0.000 2.522 133 I HA 0.046 4.216 4.170 -0.000 0.000 0.240 133 I C 0.488 176.526 176.117 -0.131 0.000 1.078 133 I CA 1.058 62.295 61.300 -0.105 0.000 1.422 133 I CB 0.254 38.168 38.000 -0.144 0.000 1.188 133 I HN 0.524 nan 8.210 nan 0.000 0.442 134 T N 2.334 116.830 114.554 -0.098 0.000 2.881 134 T HA 0.257 4.607 4.350 -0.000 0.000 0.291 134 T C -0.489 174.195 174.700 -0.025 0.000 0.990 134 T CA -0.620 61.422 62.100 -0.096 0.000 0.976 134 T CB 1.834 70.600 68.868 -0.170 0.000 0.970 134 T HN -0.024 nan 8.240 nan 0.000 0.438 135 K N 3.170 123.496 120.400 -0.123 0.000 2.263 135 K HA 0.263 4.583 4.320 -0.000 0.000 0.272 135 K C -0.942 175.552 176.600 -0.176 0.000 1.033 135 K CA -0.579 55.499 56.287 -0.348 0.000 0.884 135 K CB 0.569 32.782 32.500 -0.480 0.000 1.107 135 K HN 0.818 nan 8.250 nan 0.000 0.460 136 W N 3.736 125.153 121.300 0.194 0.000 3.091 136 W HA -0.275 4.385 4.660 -0.000 0.000 0.448 136 W C -0.661 176.047 176.519 0.315 0.000 1.848 136 W CA -0.121 57.329 57.345 0.174 0.000 0.462 136 W CB -1.721 27.766 29.460 0.045 0.000 2.859 136 W HN 0.586 nan 8.180 nan 0.000 0.422 137 Y N 0.822 121.435 120.300 0.522 0.000 2.433 137 Y HA 0.737 5.287 4.550 -0.000 0.000 0.337 137 Y C 0.086 176.271 175.900 0.476 0.000 1.026 137 Y CA -1.165 57.228 58.100 0.489 0.000 1.037 137 Y CB 0.936 39.770 38.460 0.623 0.000 1.245 137 Y HN 0.300 nan 8.280 nan 0.000 0.443 138 T N 0.271 115.069 114.554 0.406 0.000 2.899 138 T HA 0.222 4.572 4.350 -0.000 0.000 0.295 138 T C -1.048 173.899 174.700 0.412 0.000 1.033 138 T CA -0.187 62.108 62.100 0.325 0.000 1.084 138 T CB 0.880 69.883 68.868 0.224 0.000 0.979 138 T HN 0.779 nan 8.240 nan 0.000 0.532 139 Y N 1.211 121.667 120.300 0.261 0.000 2.638 139 Y HA 0.371 4.921 4.550 -0.000 0.000 0.367 139 Y C 0.091 176.079 175.900 0.147 0.000 1.001 139 Y CA -0.951 57.247 58.100 0.163 0.000 1.133 139 Y CB 0.062 38.490 38.460 -0.053 0.000 1.199 139 Y HN 0.805 nan 8.280 nan 0.000 0.642 140 E N 1.372 121.570 120.200 -0.002 0.000 2.349 140 E HA 0.086 4.436 4.350 -0.000 0.000 0.265 140 E C -0.552 175.985 176.600 -0.104 0.000 1.064 140 E CA -0.637 55.756 56.400 -0.012 0.000 0.886 140 E CB 0.598 30.320 29.700 0.036 0.000 1.036 140 E HN 0.336 nan 8.360 nan 0.000 0.413 141 N N 2.555 121.238 118.700 -0.029 0.000 2.414 141 N HA 0.097 4.837 4.740 -0.000 0.000 0.256 141 N C -1.421 174.124 175.510 0.058 0.000 1.029 141 N CA -0.288 52.765 53.050 0.005 0.000 0.948 141 N CB 0.496 39.002 38.487 0.033 0.000 1.102 141 N HN 0.322 nan 8.380 nan 0.000 0.496 142 L N 3.874 125.173 121.223 0.127 0.000 2.264 142 L HA 0.507 4.846 4.340 -0.000 0.000 0.289 142 L C -0.698 176.358 176.870 0.312 0.000 1.044 142 L CA 0.084 55.039 54.840 0.192 0.000 0.807 142 L CB 0.488 42.676 42.059 0.215 0.000 1.192 142 L HN 0.560 nan 8.230 nan 0.000 0.425 143 T N 4.377 119.011 114.554 0.133 0.000 2.906 143 T HA 0.420 4.770 4.350 -0.000 0.000 0.295 143 T C -0.217 174.215 174.700 -0.447 0.000 1.061 143 T CA -0.465 61.589 62.100 -0.076 0.000 1.000 143 T CB 1.522 70.296 68.868 -0.157 0.000 1.103 143 T HN 0.380 nan 8.240 nan 0.000 0.486 144 F N 0.384 119.601 119.950 -1.222 0.000 2.485 144 F HA 0.674 5.201 4.527 -0.000 0.000 0.327 144 F C -0.358 175.096 175.800 -0.576 0.000 1.203 144 F CA -0.792 56.448 58.000 -1.267 0.000 1.295 144 F CB -0.099 37.806 39.000 -1.825 0.000 1.191 144 F HN 0.357 nan 8.300 nan 0.000 0.588 145 D N 0.481 120.633 120.400 -0.413 0.000 2.350 145 D HA 0.444 5.084 4.640 -0.000 0.000 0.245 145 D C -1.177 175.040 176.300 -0.138 0.000 1.036 145 D CA -0.768 53.030 54.000 -0.336 0.000 0.848 145 D CB 1.764 42.446 40.800 -0.197 0.000 1.307 145 D HN 0.463 nan 8.370 nan 0.000 0.469 146 K N 1.072 121.384 120.400 -0.148 0.000 2.118 146 K HA 0.546 4.865 4.320 -0.000 0.000 0.254 146 K C -1.085 175.493 176.600 -0.037 0.000 0.961 146 K CA -0.624 55.649 56.287 -0.023 0.000 0.876 146 K CB 0.840 33.337 32.500 -0.005 0.000 1.077 146 K HN 0.331 nan 8.250 nan 0.000 0.440 147 I N 3.387 123.948 120.570 -0.016 0.000 2.354 147 I HA 0.323 4.493 4.170 -0.000 0.000 0.292 147 I C -0.264 175.837 176.117 -0.026 0.000 0.989 147 I CA -0.547 60.737 61.300 -0.028 0.000 1.188 147 I CB 1.357 39.339 38.000 -0.029 0.000 1.342 147 I HN 0.594 nan 8.210 nan 0.000 0.457 148 Q N 3.665 123.447 119.800 -0.030 0.000 2.274 148 Q HA 0.369 4.709 4.340 -0.000 0.000 0.260 148 Q C -0.561 175.420 176.000 -0.032 0.000 0.974 148 Q CA -0.930 54.859 55.803 -0.024 0.000 0.876 148 Q CB 2.081 30.809 28.738 -0.018 0.000 1.297 148 Q HN 0.373 nan 8.270 nan 0.000 0.446 149 N N 0.694 119.378 118.700 -0.026 0.000 2.470 149 N HA 0.153 4.893 4.740 -0.000 0.000 0.268 149 N C -0.313 175.203 175.510 0.010 0.000 1.136 149 N CA 0.189 53.212 53.050 -0.044 0.000 0.961 149 N CB 1.007 39.486 38.487 -0.014 0.000 1.067 149 N HN 0.690 nan 8.380 nan 0.000 0.468 150 G N 1.910 110.709 108.800 -0.001 0.000 2.441 150 G HA2 0.060 4.020 3.960 -0.000 0.000 0.243 150 G HA3 0.060 4.020 3.960 -0.000 0.000 0.243 150 G C -0.058 174.915 174.900 0.121 0.000 1.281 150 G CA -0.368 44.759 45.100 0.045 0.000 0.854 150 G HN 0.501 nan 8.290 nan 0.000 0.560 151 K N 0.131 120.585 120.400 0.089 0.000 2.414 151 K HA 0.198 4.518 4.320 -0.000 0.000 0.272 151 K C 0.033 176.690 176.600 0.095 0.000 0.993 151 K CA -0.300 56.039 56.287 0.086 0.000 0.964 151 K CB 1.070 33.597 32.500 0.044 0.000 0.925 151 K HN 0.187 nan 8.250 nan 0.000 0.487 152 V N 4.301 124.251 119.914 0.059 0.000 2.432 152 V HA 0.266 4.386 4.120 -0.000 0.000 0.275 152 V C -0.028 176.063 176.094 -0.006 0.000 1.043 152 V CA -0.513 61.793 62.300 0.010 0.000 0.925 152 V CB 0.413 32.179 31.823 -0.094 0.000 0.985 152 V HN 0.510 nan 8.190 nan 0.000 0.466 153 I N 3.296 123.862 120.570 -0.006 0.000 2.545 153 I HA 0.643 4.813 4.170 -0.000 0.000 0.292 153 I C 0.410 176.515 176.117 -0.021 0.000 1.040 153 I CA -0.444 60.850 61.300 -0.010 0.000 1.068 153 I CB 1.980 39.980 38.000 0.000 0.000 1.251 153 I HN 0.675 nan 8.210 nan 0.000 0.424 154 A N 4.074 126.882 122.820 -0.020 0.000 2.451 154 A HA 0.538 4.858 4.320 -0.000 0.000 0.266 154 A C 1.205 178.780 177.584 -0.015 0.000 1.119 154 A CA 0.755 52.779 52.037 -0.021 0.000 0.786 154 A CB -0.589 18.401 19.000 -0.016 0.000 1.061 154 A HN 1.365 nan 8.150 nan 0.000 0.503 155 G N 1.828 110.618 108.800 -0.017 0.000 2.317 155 G HA2 -0.310 3.650 3.960 -0.000 0.000 0.227 155 G HA3 -0.310 3.650 3.960 -0.000 0.000 0.227 155 G C 1.046 175.941 174.900 -0.008 0.000 1.042 155 G CA 0.733 45.829 45.100 -0.008 0.000 0.623 155 G HN 0.601 nan 8.290 nan 0.000 0.509 156 M N 0.815 120.408 119.600 -0.012 0.000 2.466 156 M HA 0.223 4.703 4.480 -0.000 0.000 0.265 156 M C 1.245 177.533 176.300 -0.020 0.000 1.122 156 M CA 0.886 56.179 55.300 -0.011 0.000 1.157 156 M CB 0.269 32.866 32.600 -0.006 0.000 1.352 156 M HN 0.236 nan 8.290 nan 0.000 0.464 157 S N 0.319 115.999 115.700 -0.032 0.000 2.738 157 S HA 0.266 4.736 4.470 -0.000 0.000 0.284 157 S C -0.006 174.508 174.600 -0.143 0.000 1.146 157 S CA -0.734 57.437 58.200 -0.048 0.000 0.997 157 S CB 1.381 64.573 63.200 -0.012 0.000 1.081 157 S HN 0.118 nan 8.310 nan 0.000 0.553 158 K N 2.419 122.688 120.400 -0.218 0.000 2.257 158 K HA 0.367 4.687 4.320 -0.000 0.000 0.270 158 K C -0.916 175.411 176.600 -0.455 0.000 1.098 158 K CA -0.240 55.733 56.287 -0.524 0.000 0.943 158 K CB -0.370 31.708 32.500 -0.703 0.000 1.316 158 K HN 0.519 nan 8.250 nan 0.000 0.447 159 I N 0.735 121.019 120.570 -0.476 0.000 2.913 159 I HA 0.283 4.452 4.170 -0.000 0.000 0.302 159 I C -1.561 174.350 176.117 -0.344 0.000 1.246 159 I CA -1.011 60.089 61.300 -0.333 0.000 1.010 159 I CB 1.101 39.003 38.000 -0.163 0.000 1.259 159 I HN 0.342 nan 8.210 nan 0.000 0.434 160 Y N 3.278 123.558 120.300 -0.033 0.000 2.804 160 Y HA 0.697 5.246 4.550 -0.000 0.000 0.330 160 Y C 1.005 176.905 175.900 0.001 0.000 1.092 160 Y CA -0.157 57.957 58.100 0.024 0.000 1.315 160 Y CB 1.157 39.635 38.460 0.029 0.000 1.188 160 Y HN 0.845 nan 8.280 nan 0.000 0.512 161 G N 0.013 108.869 108.800 0.093 0.000 2.887 161 G HA2 0.608 4.567 3.960 -0.000 0.000 0.277 161 G HA3 0.608 4.567 3.960 -0.000 0.000 0.277 161 G C 0.422 175.349 174.900 0.044 0.000 1.346 161 G CA -0.290 44.840 45.100 0.050 0.000 1.058 161 G HN 0.878 nan 8.290 nan 0.000 0.535 162 G N -0.762 108.053 108.800 0.024 0.000 2.583 162 G HA2 -0.033 3.926 3.960 -0.000 0.000 0.292 162 G HA3 -0.033 3.926 3.960 -0.000 0.000 0.292 162 G C 0.755 175.667 174.900 0.021 0.000 1.203 162 G CA 1.314 46.425 45.100 0.018 0.000 0.987 162 G HN 2.087 nan 8.290 nan 0.000 0.554 163 T N -0.163 114.402 114.554 0.019 0.000 2.902 163 T HA 0.609 4.959 4.350 -0.000 0.000 0.301 163 T C 0.684 175.397 174.700 0.022 0.000 1.012 163 T CA 0.678 62.788 62.100 0.016 0.000 1.151 163 T CB 1.196 70.071 68.868 0.012 0.000 0.946 163 T HN 2.168 nan 8.240 nan 0.000 0.542 164 A N 4.861 127.690 122.820 0.015 0.000 2.498 164 A HA 0.476 4.796 4.320 -0.000 0.000 0.239 164 A C -0.892 176.697 177.584 0.008 0.000 1.068 164 A CA -1.215 50.829 52.037 0.012 0.000 0.766 164 A CB -0.526 18.476 19.000 0.003 0.000 1.003 164 A HN 0.858 nan 8.150 nan 0.000 0.497 165 P HA 0.428 nan 4.420 nan 0.000 0.206 165 P C 0.283 177.595 177.300 0.020 0.000 1.854 165 P CA 0.669 63.765 63.100 -0.007 0.000 0.969 165 P CB -0.295 31.383 31.700 -0.036 0.000 1.843 166 G N 1.442 110.284 108.800 0.070 0.000 2.733 166 G HA2 -0.026 3.934 3.960 -0.000 0.000 0.686 166 G HA3 -0.026 3.934 3.960 -0.000 0.000 0.686 166 G C -1.143 173.871 174.900 0.189 0.000 1.373 166 G CA -0.729 44.468 45.100 0.162 0.000 0.838 166 G HN 0.815 nan 8.290 nan 0.000 0.588 167 N N -0.953 117.853 118.700 0.178 0.000 2.452 167 N HA 0.563 5.303 4.740 -0.000 0.000 0.277 167 N C -1.041 174.509 175.510 0.068 0.000 1.078 167 N CA -0.673 52.438 53.050 0.101 0.000 0.947 167 N CB 1.279 39.787 38.487 0.035 0.000 1.655 167 N HN 1.558 nan 8.380 nan 0.000 0.490 168 Y N -0.319 119.912 120.300 -0.114 0.000 2.338 168 Y HA 0.627 5.176 4.550 -0.000 0.000 0.333 168 Y C -0.985 174.817 175.900 -0.163 0.000 0.968 168 Y CA -0.897 57.069 58.100 -0.223 0.000 1.123 168 Y CB 1.669 39.856 38.460 -0.456 0.000 1.165 168 Y HN 0.245 nan 8.280 nan 0.000 0.452 169 K N 4.365 124.727 120.400 -0.063 0.000 2.156 169 K HA 0.267 4.587 4.320 -0.000 0.000 0.271 169 K C -1.508 175.091 176.600 -0.002 0.000 0.995 169 K CA -0.837 55.426 56.287 -0.040 0.000 0.890 169 K CB 1.637 34.142 32.500 0.008 0.000 1.073 169 K HN 0.762 nan 8.250 nan 0.000 0.454 170 Y N 2.427 122.747 120.300 0.034 0.000 2.436 170 Y HA 0.211 4.760 4.550 -0.000 0.000 0.343 170 Y C 0.229 176.154 175.900 0.041 0.000 1.008 170 Y CA -0.334 57.814 58.100 0.080 0.000 1.241 170 Y CB 0.312 38.811 38.460 0.065 0.000 1.153 170 Y HN 0.356 nan 8.280 nan 0.000 0.521 171 I N 2.109 122.770 120.570 0.152 0.000 2.828 171 I HA 0.329 4.499 4.170 -0.000 0.000 0.302 171 I C -0.622 175.538 176.117 0.071 0.000 1.101 171 I CA -1.493 59.862 61.300 0.091 0.000 1.031 171 I CB 1.772 39.804 38.000 0.053 0.000 1.231 171 I HN 0.210 nan 8.210 nan 0.000 0.427 172 K N 3.093 123.523 120.400 0.051 0.000 2.307 172 K HA 0.472 4.792 4.320 -0.000 0.000 0.285 172 K C 0.873 177.486 176.600 0.022 0.000 1.073 172 K CA 1.239 57.547 56.287 0.035 0.000 0.996 172 K CB -0.463 32.053 32.500 0.026 0.000 0.994 172 K HN 0.840 nan 8.250 nan 0.000 0.452 173 G N 2.180 110.989 108.800 0.015 0.000 2.399 173 G HA2 -0.398 3.562 3.960 -0.000 0.000 0.216 173 G HA3 -0.398 3.562 3.960 -0.000 0.000 0.216 173 G C 1.080 175.979 174.900 -0.003 0.000 1.096 173 G CA 0.480 45.583 45.100 0.004 0.000 0.650 173 G HN 0.652 nan 8.290 nan 0.000 0.512 174 T N -0.997 113.560 114.554 0.004 0.000 2.852 174 T HA 0.339 4.689 4.350 -0.000 0.000 0.256 174 T C 1.931 176.625 174.700 -0.010 0.000 1.038 174 T CA 1.745 63.844 62.100 -0.001 0.000 1.141 174 T CB -0.417 68.455 68.868 0.006 0.000 0.869 174 T HN 1.792 nan 8.240 nan 0.000 0.439 175 S N 1.751 117.454 115.700 0.005 0.000 3.883 175 S HA -0.275 4.195 4.470 -0.000 0.000 0.538 175 S C 0.037 174.633 174.600 -0.007 0.000 1.422 175 S CA 1.655 59.856 58.200 0.001 0.000 3.635 175 S CB -1.527 61.665 63.200 -0.014 0.000 2.050 175 S HN 1.066 nan 8.310 nan 0.000 0.787 176 Y N 0.958 121.135 120.300 -0.205 0.000 2.326 176 Y HA 0.685 5.235 4.550 -0.000 0.000 0.331 176 Y C -0.180 175.531 175.900 -0.314 0.000 0.962 176 Y CA -0.195 57.726 58.100 -0.299 0.000 1.167 176 Y CB 1.391 39.576 38.460 -0.458 0.000 1.148 176 Y HN 0.510 nan 8.280 nan 0.000 0.463 177 T N 1.777 116.243 114.554 -0.147 0.000 2.791 177 T HA 0.403 4.753 4.350 -0.000 0.000 0.288 177 T C -0.761 173.914 174.700 -0.042 0.000 0.999 177 T CA -0.666 61.360 62.100 -0.124 0.000 0.952 177 T CB -0.053 68.789 68.868 -0.044 0.000 0.938 177 T HN 0.564 nan 8.240 nan 0.000 0.444 178 Y N 3.177 123.505 120.300 0.047 0.000 2.811 178 Y HA 0.054 4.604 4.550 -0.000 0.000 0.334 178 Y C 1.745 177.682 175.900 0.061 0.000 1.247 178 Y CA -0.283 57.861 58.100 0.073 0.000 1.526 178 Y CB 0.086 38.559 38.460 0.022 0.000 1.284 178 Y HN 0.848 nan 8.280 nan 0.000 0.586 179 Y N 1.555 121.929 120.300 0.123 0.000 2.109 179 Y HA 0.276 4.826 4.550 -0.000 0.000 0.285 179 Y C 1.190 177.124 175.900 0.056 0.000 1.131 179 Y CA 0.816 58.952 58.100 0.059 0.000 1.121 179 Y CB -0.442 38.034 38.460 0.028 0.000 0.987 179 Y HN 0.573 nan 8.280 nan 0.000 0.495 180 G N -0.647 107.523 108.800 -1.050 0.000 2.510 180 G HA2 0.436 4.396 3.960 -0.000 0.000 0.277 180 G HA3 0.436 4.396 3.960 -0.000 0.000 0.277 180 G C -1.821 172.635 174.900 -0.740 0.000 1.223 180 G CA -0.885 43.758 45.100 -0.761 0.000 0.887 180 G HN 0.196 nan 8.290 nan 0.000 0.485 181 E N 0.223 120.146 120.200 -0.461 0.000 2.266 181 E HA 0.481 4.830 4.350 -0.000 0.000 0.268 181 E C -0.474 176.047 176.600 -0.133 0.000 0.879 181 E CA -0.692 55.555 56.400 -0.254 0.000 0.762 181 E CB 2.104 31.708 29.700 -0.161 0.000 1.199 181 E HN 0.602 nan 8.360 nan 0.000 0.422 182 S N 2.062 117.743 115.700 -0.032 0.000 2.509 182 S HA 0.058 4.528 4.470 -0.000 0.000 0.287 182 S C 0.226 174.829 174.600 0.006 0.000 1.248 182 S CA -0.254 57.968 58.200 0.037 0.000 1.089 182 S CB 0.296 63.531 63.200 0.058 0.000 0.900 182 S HN 0.747 nan 8.310 nan 0.000 0.496 183 D N 1.008 121.416 120.400 0.014 0.000 2.718 183 D HA -0.179 4.461 4.640 -0.000 0.000 0.242 183 D C 0.024 176.315 176.300 -0.015 0.000 1.123 183 D CA 0.645 54.647 54.000 0.002 0.000 0.690 183 D CB -1.493 39.309 40.800 0.003 0.000 1.059 183 D HN 0.675 nan 8.370 nan 0.000 0.429 184 I N 0.319 120.873 120.570 -0.026 0.000 2.756 184 I HA -0.107 4.063 4.170 -0.000 0.000 0.262 184 I C 1.697 177.802 176.117 -0.019 0.000 1.225 184 I CA 1.206 62.483 61.300 -0.039 0.000 1.472 184 I CB -0.038 37.926 38.000 -0.059 0.000 1.094 184 I HN 0.262 nan 8.210 nan 0.000 0.454 185 D N 0.490 120.886 120.400 -0.007 0.000 2.351 185 D HA -0.213 4.427 4.640 -0.000 0.000 0.216 185 D C 2.273 178.571 176.300 -0.003 0.000 0.968 185 D CA 0.821 54.822 54.000 0.002 0.000 0.899 185 D CB -0.033 40.771 40.800 0.007 0.000 0.907 185 D HN 0.480 nan 8.370 nan 0.000 0.514 186 R N -0.407 120.087 120.500 -0.010 0.000 2.240 186 R HA 0.055 4.394 4.340 -0.000 0.000 0.203 186 R C 0.038 176.330 176.300 -0.012 0.000 1.011 186 R CA 0.230 56.322 56.100 -0.013 0.000 1.007 186 R CB -0.175 30.117 30.300 -0.014 0.000 0.911 186 R HN 0.130 nan 8.270 nan 0.000 0.468 187 L N 2.541 123.758 121.223 -0.010 0.000 2.264 187 L HA 0.315 4.655 4.340 -0.000 0.000 0.289 187 L C -0.547 176.329 176.870 0.009 0.000 1.044 187 L CA -0.582 54.254 54.840 -0.006 0.000 0.807 187 L CB 1.873 43.923 42.059 -0.016 0.000 1.192 187 L HN 0.194 nan 8.230 nan 0.000 0.425 188 S N 2.934 118.644 115.700 0.017 0.000 2.677 188 S HA 0.593 5.063 4.470 -0.000 0.000 0.283 188 S C -0.834 173.788 174.600 0.036 0.000 1.159 188 S CA -1.021 57.200 58.200 0.036 0.000 1.001 188 S CB 1.840 65.029 63.200 -0.019 0.000 1.032 188 S HN 0.653 nan 8.310 nan 0.000 0.487 189 R N 2.299 122.805 120.500 0.011 0.000 2.343 189 R HA 0.475 4.815 4.340 -0.000 0.000 0.320 189 R C -1.775 174.518 176.300 -0.012 0.000 0.956 189 R CA -0.655 55.463 56.100 0.029 0.000 0.836 189 R CB 0.764 31.072 30.300 0.012 0.000 1.151 189 R HN 0.759 nan 8.270 nan 0.000 0.450 190 W N 4.361 125.659 121.300 -0.004 0.000 2.360 190 W HA 0.206 4.866 4.660 -0.000 0.000 0.344 190 W C -0.133 176.353 176.519 -0.055 0.000 1.025 190 W CA -0.327 56.999 57.345 -0.032 0.000 1.480 190 W CB 0.851 30.229 29.460 -0.138 0.000 1.350 190 W HN 0.405 nan 8.180 nan 0.000 0.382 191 D N 3.087 123.551 120.400 0.107 0.000 2.308 191 D HA 0.278 4.918 4.640 -0.000 0.000 0.251 191 D C -0.602 175.743 176.300 0.076 0.000 1.127 191 D CA -0.166 53.876 54.000 0.070 0.000 0.876 191 D CB 0.994 41.808 40.800 0.023 0.000 1.176 191 D HN 0.230 nan 8.370 nan 0.000 0.446 192 I N 4.106 124.723 120.570 0.078 0.000 2.354 192 I HA 0.192 4.362 4.170 -0.000 0.000 0.286 192 I C 1.339 177.494 176.117 0.064 0.000 1.007 192 I CA -0.394 60.951 61.300 0.075 0.000 1.167 192 I CB 1.567 39.631 38.000 0.107 0.000 1.320 192 I HN 0.198 nan 8.210 nan 0.000 0.458 193 K N 3.488 123.918 120.400 0.050 0.000 2.276 193 K HA 0.224 4.543 4.320 -0.000 0.000 0.198 193 K C 0.168 176.796 176.600 0.046 0.000 1.052 193 K CA 0.453 56.766 56.287 0.044 0.000 0.984 193 K CB 0.556 33.076 32.500 0.034 0.000 0.836 193 K HN 0.478 nan 8.250 nan 0.000 0.490 194 E N 0.999 121.229 120.200 0.051 0.000 2.336 194 E HA 0.116 4.466 4.350 -0.000 0.000 0.267 194 E C -1.189 175.446 176.600 0.058 0.000 0.906 194 E CA -0.492 55.942 56.400 0.057 0.000 0.781 194 E CB 1.908 31.649 29.700 0.068 0.000 1.261 194 E HN 0.072 nan 8.360 nan 0.000 0.436 195 E N 1.968 122.207 120.200 0.064 0.000 2.366 195 E HA 0.148 4.498 4.350 -0.000 0.000 0.266 195 E C -0.702 175.957 176.600 0.098 0.000 1.015 195 E CA -0.050 56.389 56.400 0.065 0.000 0.906 195 E CB 0.326 30.063 29.700 0.062 0.000 0.979 195 E HN 0.264 nan 8.360 nan 0.000 0.443 196 I N 4.389 125.003 120.570 0.072 0.000 2.648 196 I HA 0.206 4.376 4.170 -0.000 0.000 0.304 196 I C 0.437 176.633 176.117 0.133 0.000 1.009 196 I CA -0.622 60.708 61.300 0.051 0.000 1.114 196 I CB 1.187 39.179 38.000 -0.013 0.000 1.293 196 I HN 0.568 nan 8.210 nan 0.000 0.449 197 F N 0.582 120.604 119.950 0.120 0.000 2.480 197 F HA 0.424 4.950 4.527 -0.000 0.000 0.280 197 F C 0.745 176.623 175.800 0.130 0.000 1.002 197 F CA -0.149 57.907 58.000 0.095 0.000 1.325 197 F CB -0.675 38.348 39.000 0.039 0.000 1.134 197 F HN 0.367 nan 8.300 nan 0.000 0.646 198 S N 0.564 116.162 115.700 -0.171 0.000 2.600 198 S HA 0.782 5.252 4.470 -0.000 0.000 0.300 198 S C -1.039 173.605 174.600 0.072 0.000 1.087 198 S CA -0.685 57.497 58.200 -0.031 0.000 0.965 198 S CB 2.161 65.364 63.200 0.005 0.000 1.089 198 S HN 0.482 nan 8.310 nan 0.000 0.496 199 F N -1.366 118.599 119.950 0.024 0.000 2.654 199 F HA 0.672 5.199 4.527 -0.000 0.000 0.308 199 F C -0.854 175.009 175.800 0.105 0.000 1.108 199 F CA -1.243 56.808 58.000 0.086 0.000 0.957 199 F CB 1.940 41.050 39.000 0.183 0.000 1.309 199 F HN 0.586 nan 8.300 nan 0.000 0.446 200 M N 3.453 123.197 119.600 0.240 0.000 2.325 200 M HA 0.457 4.937 4.480 -0.000 0.000 0.305 200 M C -0.744 175.542 176.300 -0.025 0.000 1.047 200 M CA -0.056 55.295 55.300 0.086 0.000 0.981 200 M CB 0.343 33.025 32.600 0.137 0.000 1.307 200 M HN 1.033 nan 8.290 nan 0.000 0.418 201 G N 4.497 113.193 108.800 -0.174 0.000 2.322 201 G HA2 0.577 4.537 3.960 -0.000 0.000 0.309 201 G HA3 0.577 4.537 3.960 -0.000 0.000 0.309 201 G C -0.590 173.940 174.900 -0.616 0.000 1.121 201 G CA -0.504 44.045 45.100 -0.920 0.000 0.886 201 G HN 0.731 nan 8.290 nan 0.000 0.447 202 I N 2.533 122.783 120.570 -0.534 0.000 2.325 202 I HA 0.301 4.471 4.170 -0.000 0.000 0.291 202 I C -0.134 175.712 176.117 -0.451 0.000 1.019 202 I CA -0.443 60.613 61.300 -0.406 0.000 1.302 202 I CB 1.288 39.042 38.000 -0.411 0.000 1.401 202 I HN 0.339 nan 8.210 nan 0.000 0.485 203 L N 5.050 126.058 121.223 -0.357 0.000 2.376 203 L HA 0.577 4.917 4.340 -0.000 0.000 0.275 203 L C -1.435 175.320 176.870 -0.192 0.000 0.987 203 L CA -0.830 53.886 54.840 -0.208 0.000 0.828 203 L CB 0.935 42.966 42.059 -0.047 0.000 1.249 203 L HN 0.336 nan 8.230 nan 0.000 0.409 204 Y N 2.848 123.192 120.300 0.073 0.000 2.367 204 Y HA 0.571 5.121 4.550 -0.000 0.000 0.342 204 Y C -2.230 173.705 175.900 0.058 0.000 0.979 204 Y CA -2.434 55.720 58.100 0.091 0.000 1.161 204 Y CB 0.962 39.472 38.460 0.082 0.000 1.155 204 Y HN 0.443 nan 8.280 nan 0.000 0.503 205 P HA 0.238 nan 4.420 nan 0.000 0.276 205 P C 0.070 177.427 177.300 0.094 0.000 1.244 205 P CA -0.617 62.544 63.100 0.103 0.000 0.801 205 P CB 1.763 33.502 31.700 0.065 0.000 1.006 206 K N 0.356 120.794 120.400 0.063 0.000 2.108 206 K HA 0.202 4.522 4.320 -0.000 0.000 0.204 206 K C 0.287 176.909 176.600 0.036 0.000 1.036 206 K CA 0.720 57.035 56.287 0.046 0.000 0.965 206 K CB -0.041 32.478 32.500 0.032 0.000 0.804 206 K HN 0.317 nan 8.250 nan 0.000 0.454 207 L N 2.598 123.838 121.223 0.028 0.000 2.346 207 L HA 0.387 4.727 4.340 -0.000 0.000 0.276 207 L C -2.421 174.461 176.870 0.020 0.000 1.006 207 L CA -2.419 52.434 54.840 0.021 0.000 0.817 207 L CB 1.765 43.833 42.059 0.014 0.000 1.272 207 L HN 0.066 nan 8.230 nan 0.000 0.421 208 P HA 0.155 nan 4.420 nan 0.000 0.278 208 P C -0.654 176.653 177.300 0.011 0.000 1.238 208 P CA -0.249 62.860 63.100 0.014 0.000 0.794 208 P CB 0.961 32.668 31.700 0.012 0.000 0.955 209 K N -1.823 118.583 120.400 0.010 0.000 3.446 209 K HA -0.073 4.247 4.320 -0.000 0.000 0.312 209 K C -0.323 176.280 176.600 0.006 0.000 1.329 209 K CA 0.943 57.235 56.287 0.008 0.000 0.935 209 K CB -2.385 30.118 32.500 0.005 0.000 1.281 209 K HN 0.556 nan 8.250 nan 0.000 0.457 210 T N 2.113 116.673 114.554 0.009 0.000 2.807 210 T HA 0.342 4.692 4.350 -0.000 0.000 0.279 210 T C -2.640 172.066 174.700 0.009 0.000 0.993 210 T CA -1.519 60.584 62.100 0.006 0.000 0.970 210 T CB 1.840 70.711 68.868 0.005 0.000 0.950 210 T HN -0.120 nan 8.240 nan 0.000 0.441 211 P HA 0.257 nan 4.420 nan 0.000 0.261 211 P C -1.149 176.159 177.300 0.012 0.000 1.203 211 P CA -0.175 62.925 63.100 -0.000 0.000 0.767 211 P CB 0.135 31.819 31.700 -0.027 0.000 0.785 212 A N 3.403 126.253 122.820 0.051 0.000 2.303 212 A HA 0.838 5.158 4.320 -0.000 0.000 0.320 212 A C 0.320 177.983 177.584 0.131 0.000 1.192 212 A CA -0.071 52.009 52.037 0.072 0.000 0.821 212 A CB 1.266 20.311 19.000 0.075 0.000 1.188 212 A HN 0.722 nan 8.150 nan 0.000 0.492 213 G N -0.342 108.505 108.800 0.079 0.000 2.315 213 G HA2 0.583 4.542 3.960 -0.000 0.000 0.294 213 G HA3 0.583 4.542 3.960 -0.000 0.000 0.294 213 G C -0.947 173.942 174.900 -0.019 0.000 1.300 213 G CA 0.129 45.286 45.100 0.095 0.000 0.843 213 G HN 1.950 nan 8.290 nan 0.000 0.527 214 V N -1.557 118.334 119.914 -0.040 0.000 2.547 214 V HA 0.947 5.067 4.120 -0.000 0.000 0.299 214 V C 0.104 176.006 176.094 -0.320 0.000 1.040 214 V CA -0.828 61.328 62.300 -0.240 0.000 0.913 214 V CB 1.318 32.943 31.823 -0.330 0.000 0.992 214 V HN 1.234 nan 8.190 nan 0.000 0.449 215 R N 2.720 122.945 120.500 -0.458 0.000 2.778 215 R HA 0.761 5.101 4.340 -0.000 0.000 0.277 215 R C -1.829 174.077 176.300 -0.656 0.000 0.977 215 R CA -0.669 55.202 56.100 -0.381 0.000 0.950 215 R CB 1.881 32.046 30.300 -0.226 0.000 1.165 215 R HN 0.560 nan 8.270 nan 0.000 0.474 216 F N 1.746 121.479 119.950 -0.361 0.000 2.482 216 F HA 0.484 5.011 4.527 -0.000 0.000 0.331 216 F C -0.340 175.074 175.800 -0.643 0.000 1.115 216 F CA -0.891 56.803 58.000 -0.510 0.000 0.955 216 F CB 1.997 40.623 39.000 -0.624 0.000 1.136 216 F HN 0.170 nan 8.300 nan 0.000 0.452 217 L N 3.206 124.296 121.223 -0.222 0.000 2.334 217 L HA 0.447 4.787 4.340 -0.000 0.000 0.276 217 L C -0.482 176.454 176.870 0.110 0.000 1.014 217 L CA -1.071 53.708 54.840 -0.102 0.000 0.815 217 L CB 1.613 43.645 42.059 -0.045 0.000 1.268 217 L HN 0.597 nan 8.230 nan 0.000 0.428 218 D N -0.006 120.538 120.400 0.240 0.000 2.447 218 D HA 0.010 4.650 4.640 -0.000 0.000 0.265 218 D C 0.631 177.024 176.300 0.156 0.000 1.250 218 D CA -0.467 53.724 54.000 0.318 0.000 1.046 218 D CB 0.402 41.394 40.800 0.320 0.000 1.095 218 D HN 0.598 nan 8.370 nan 0.000 0.555 219 D N -0.484 119.988 120.400 0.120 0.000 2.265 219 D HA -0.175 4.465 4.640 -0.000 0.000 0.208 219 D C 1.646 177.981 176.300 0.058 0.000 0.977 219 D CA 0.917 54.962 54.000 0.075 0.000 0.871 219 D CB -0.653 40.182 40.800 0.058 0.000 0.925 219 D HN 0.696 nan 8.370 nan 0.000 0.485 220 I N -4.815 115.793 120.570 0.063 0.000 3.928 220 I HA 0.486 4.656 4.170 -0.000 0.000 0.335 220 I C 1.219 177.362 176.117 0.042 0.000 1.325 220 I CA 0.078 61.406 61.300 0.047 0.000 1.107 220 I CB 0.145 38.172 38.000 0.043 0.000 1.014 220 I HN 0.022 nan 8.210 nan 0.000 0.400 221 G N 1.924 110.753 108.800 0.048 0.000 2.160 221 G HA2 -0.244 3.716 3.960 -0.000 0.000 0.244 221 G HA3 -0.244 3.716 3.960 -0.000 0.000 0.244 221 G C -0.467 174.449 174.900 0.028 0.000 1.022 221 G CA -0.220 44.898 45.100 0.030 0.000 0.741 221 G HN 0.500 nan 8.290 nan 0.000 0.508 222 N N 0.310 119.041 118.700 0.052 0.000 2.405 222 N HA 0.376 5.116 4.740 -0.000 0.000 0.299 222 N C -0.352 175.189 175.510 0.051 0.000 1.075 222 N CA -0.474 52.608 53.050 0.054 0.000 0.884 222 N CB 1.614 40.147 38.487 0.076 0.000 1.194 222 N HN 0.499 nan 8.380 nan 0.000 0.491 223 E N 1.617 121.823 120.200 0.011 0.000 2.289 223 E HA 0.043 4.393 4.350 -0.000 0.000 0.278 223 E C -0.086 176.536 176.600 0.037 0.000 1.032 223 E CA -0.180 56.188 56.400 -0.054 0.000 0.854 223 E CB 0.565 30.228 29.700 -0.062 0.000 1.046 223 E HN 0.618 nan 8.360 nan 0.000 0.409 224 Y N 1.836 122.186 120.300 0.084 0.000 2.539 224 Y HA 0.356 4.905 4.550 -0.000 0.000 0.284 224 Y C 0.768 176.729 175.900 0.101 0.000 1.134 224 Y CA -0.240 57.908 58.100 0.080 0.000 1.251 224 Y CB 0.321 38.821 38.460 0.067 0.000 1.260 224 Y HN 0.318 nan 8.280 nan 0.000 0.528 225 T N 0.402 115.006 114.554 0.083 0.000 2.900 225 T HA 0.810 5.160 4.350 -0.000 0.000 0.303 225 T C -1.872 172.891 174.700 0.106 0.000 1.142 225 T CA -0.213 61.989 62.100 0.170 0.000 1.007 225 T CB 1.522 70.565 68.868 0.292 0.000 1.156 225 T HN 0.678 nan 8.240 nan 0.000 0.490 226 A N 3.685 126.546 122.820 0.070 0.000 2.491 226 A HA 0.619 4.939 4.320 -0.000 0.000 0.293 226 A C -1.164 176.337 177.584 -0.138 0.000 1.047 226 A CA -0.662 51.366 52.037 -0.016 0.000 0.735 226 A CB 0.924 19.884 19.000 -0.066 0.000 1.281 226 A HN 0.682 nan 8.150 nan 0.000 0.398 227 I N 3.338 123.804 120.570 -0.175 0.000 2.269 227 I HA 0.310 4.479 4.170 -0.000 0.000 0.293 227 I C -0.374 175.530 176.117 -0.354 0.000 1.106 227 I CA -0.379 60.704 61.300 -0.361 0.000 1.248 227 I CB 0.119 37.998 38.000 -0.203 0.000 1.444 227 I HN 0.229 nan 8.210 nan 0.000 0.497 228 V N 7.252 126.870 119.914 -0.493 0.000 2.409 228 V HA 0.465 4.585 4.120 -0.000 0.000 0.291 228 V C -0.261 175.500 176.094 -0.555 0.000 1.020 228 V CA -0.466 61.616 62.300 -0.364 0.000 0.848 228 V CB 1.630 33.324 31.823 -0.215 0.000 0.990 228 V HN 0.333 nan 8.190 nan 0.000 0.430 229 F N 3.593 123.467 119.950 -0.127 0.000 2.492 229 F HA 0.663 5.190 4.527 -0.000 0.000 0.327 229 F C 0.310 176.052 175.800 -0.096 0.000 1.079 229 F CA -0.901 57.020 58.000 -0.133 0.000 0.967 229 F CB 1.869 40.810 39.000 -0.098 0.000 1.169 229 F HN 0.416 nan 8.300 nan 0.000 0.472 230 K N 0.106 120.559 120.400 0.088 0.000 2.323 230 K HA 0.750 5.069 4.320 -0.000 0.000 0.259 230 K C -1.067 175.561 176.600 0.046 0.000 0.947 230 K CA -0.634 55.677 56.287 0.040 0.000 0.819 230 K CB 1.701 34.199 32.500 -0.003 0.000 1.109 230 K HN 0.675 nan 8.250 nan 0.000 0.429 231 T N -0.221 114.352 114.554 0.031 0.000 2.907 231 T HA 0.301 4.651 4.350 -0.000 0.000 0.292 231 T C 0.271 174.975 174.700 0.007 0.000 1.043 231 T CA -0.804 61.305 62.100 0.014 0.000 1.003 231 T CB 1.799 70.667 68.868 0.001 0.000 1.084 231 T HN 0.562 nan 8.240 nan 0.000 0.483 232 E N 0.493 120.694 120.200 0.001 0.000 2.086 232 E HA 0.150 4.500 4.350 -0.000 0.000 0.190 232 E C 0.360 176.960 176.600 -0.000 0.000 0.975 232 E CA 1.000 57.400 56.400 0.000 0.000 0.813 232 E CB 0.103 29.802 29.700 -0.002 0.000 0.768 232 E HN 0.637 nan 8.360 nan 0.000 0.457 233 Q N -0.782 119.015 119.800 -0.005 0.000 2.416 233 Q HA 0.430 4.769 4.340 -0.000 0.000 0.279 233 Q C -1.201 174.798 176.000 -0.002 0.000 1.101 233 Q CA -0.888 54.913 55.803 -0.002 0.000 0.830 233 Q CB 2.495 31.229 28.738 -0.005 0.000 1.402 233 Q HN -0.015 nan 8.270 nan 0.000 0.445 234 V N 0.758 120.677 119.914 0.007 0.000 2.415 234 V HA 0.200 4.320 4.120 -0.000 0.000 0.267 234 V C -0.299 175.802 176.094 0.012 0.000 1.042 234 V CA -0.709 61.601 62.300 0.016 0.000 1.000 234 V CB 0.053 31.894 31.823 0.031 0.000 1.015 234 V HN 0.534 nan 8.190 nan 0.000 0.478 235 Q N 3.071 122.867 119.800 -0.006 0.000 2.288 235 Q HA 0.168 4.507 4.340 -0.000 0.000 0.258 235 Q C 0.588 176.598 176.000 0.017 0.000 0.957 235 Q CA -0.359 55.426 55.803 -0.031 0.000 0.919 235 Q CB 1.515 30.198 28.738 -0.092 0.000 1.185 235 Q HN 0.770 nan 8.270 nan 0.000 0.408 236 D N 1.764 122.194 120.400 0.051 0.000 2.191 236 D HA -0.182 4.458 4.640 -0.000 0.000 0.195 236 D C 0.490 176.986 176.300 0.326 0.000 1.003 236 D CA 1.847 55.959 54.000 0.188 0.000 0.867 236 D CB -0.199 40.743 40.800 0.236 0.000 0.926 236 D HN 0.626 nan 8.370 nan 0.000 0.450 237 Y N -2.409 117.928 120.300 0.063 0.000 2.521 237 Y HA 0.539 5.089 4.550 -0.000 0.000 0.332 237 Y C -1.355 174.490 175.900 -0.093 0.000 1.121 237 Y CA -1.383 56.631 58.100 -0.143 0.000 1.037 237 Y CB 0.652 38.827 38.460 -0.475 0.000 1.330 237 Y HN -0.289 nan 8.280 nan 0.000 0.452 238 I N 4.199 124.734 120.570 -0.059 0.000 2.321 238 I HA 0.310 4.479 4.170 -0.000 0.000 0.291 238 I C -0.817 175.289 176.117 -0.017 0.000 0.998 238 I CA -0.721 60.511 61.300 -0.114 0.000 1.227 238 I CB 1.690 39.559 38.000 -0.219 0.000 1.368 238 I HN 0.646 nan 8.210 nan 0.000 0.466 239 L N 8.985 130.250 121.223 0.069 0.000 2.417 239 L HA 0.428 4.768 4.340 -0.000 0.000 0.258 239 L C -0.347 176.556 176.870 0.055 0.000 1.088 239 L CA -0.517 54.386 54.840 0.105 0.000 0.975 239 L CB 0.163 42.383 42.059 0.268 0.000 1.341 239 L HN 0.501 nan 8.230 nan 0.000 0.431 240 I N 0.760 121.348 120.570 0.030 0.000 2.353 240 I HA 0.551 4.721 4.170 -0.000 0.000 0.293 240 I C -0.354 175.711 176.117 -0.087 0.000 0.992 240 I CA -0.220 61.122 61.300 0.070 0.000 1.268 240 I CB 1.200 39.421 38.000 0.369 0.000 1.387 240 I HN 0.353 nan 8.210 nan 0.000 0.478 241 N N 3.468 122.014 118.700 -0.256 0.000 2.346 241 N HA 0.321 5.061 4.740 -0.000 0.000 0.289 241 N C 0.419 175.709 175.510 -0.367 0.000 1.027 241 N CA -0.144 52.755 53.050 -0.251 0.000 0.864 241 N CB 1.961 40.362 38.487 -0.144 0.000 1.370 241 N HN 0.826 nan 8.380 nan 0.000 0.481 242 T N -1.190 113.140 114.554 -0.375 0.000 3.107 242 T HA 0.001 4.351 4.350 -0.000 0.000 0.249 242 T C 0.503 175.136 174.700 -0.112 0.000 1.096 242 T CA -0.242 61.682 62.100 -0.293 0.000 1.012 242 T CB -0.205 68.306 68.868 -0.596 0.000 0.977 242 T HN 0.476 nan 8.240 nan 0.000 0.527 243 D N 2.646 122.997 120.400 -0.083 0.000 2.493 243 D HA -0.057 4.583 4.640 -0.000 0.000 0.240 243 D C 1.720 178.006 176.300 -0.023 0.000 1.142 243 D CA 0.341 54.334 54.000 -0.013 0.000 0.872 243 D CB 1.620 42.439 40.800 0.031 0.000 1.173 243 D HN 0.166 nan 8.370 nan 0.000 0.467 244 V N 2.636 122.537 119.914 -0.021 0.000 2.343 244 V HA -0.205 3.915 4.120 -0.000 0.000 0.247 244 V C 1.798 177.853 176.094 -0.066 0.000 1.051 244 V CA 1.375 63.655 62.300 -0.032 0.000 1.036 244 V CB -0.593 31.205 31.823 -0.041 0.000 0.654 244 V HN 0.496 nan 8.190 nan 0.000 0.451 245 N N 2.053 120.672 118.700 -0.134 0.000 2.120 245 N HA -0.103 4.636 4.740 -0.000 0.000 0.188 245 N C 0.726 176.236 175.510 -0.000 0.000 1.024 245 N CA 1.923 54.880 53.050 -0.155 0.000 0.852 245 N CB -0.347 37.841 38.487 -0.497 0.000 1.003 245 N HN 0.929 nan 8.380 nan 0.000 0.424 246 D N -0.067 120.370 120.400 0.062 0.000 2.739 246 D HA 0.051 4.691 4.640 -0.000 0.000 0.335 246 D C -0.542 175.760 176.300 0.003 0.000 1.216 246 D CA -0.327 53.724 54.000 0.085 0.000 0.808 246 D CB -0.625 40.287 40.800 0.186 0.000 1.121 246 D HN 0.042 nan 8.370 nan 0.000 0.499 247 E N 0.512 120.687 120.200 -0.043 0.000 2.493 247 E HA 0.137 4.487 4.350 -0.000 0.000 0.255 247 E C -0.723 175.752 176.600 -0.208 0.000 0.999 247 E CA 0.483 56.802 56.400 -0.135 0.000 0.934 247 E CB 0.541 30.207 29.700 -0.057 0.000 0.940 247 E HN 0.134 nan 8.360 nan 0.000 0.473 248 T N 4.600 118.937 114.554 -0.362 0.000 2.841 248 T HA 0.388 4.738 4.350 -0.000 0.000 0.285 248 T C -1.581 172.846 174.700 -0.455 0.000 0.991 248 T CA -0.456 61.487 62.100 -0.262 0.000 0.966 248 T CB 0.343 69.161 68.868 -0.084 0.000 0.962 248 T HN 0.279 nan 8.240 nan 0.000 0.438 249 Y N 2.900 123.278 120.300 0.130 0.000 2.373 249 Y HA 0.551 5.101 4.550 -0.000 0.000 0.336 249 Y C 0.063 175.976 175.900 0.021 0.000 0.979 249 Y CA -1.007 57.171 58.100 0.129 0.000 1.080 249 Y CB 1.730 40.390 38.460 0.333 0.000 1.190 249 Y HN 0.530 nan 8.280 nan 0.000 0.446 250 Q N 1.260 121.094 119.800 0.056 0.000 2.364 250 Q HA 0.558 4.898 4.340 -0.000 0.000 0.257 250 Q C -1.165 174.753 176.000 -0.136 0.000 0.956 250 Q CA -1.045 54.716 55.803 -0.070 0.000 0.924 250 Q CB 1.711 30.393 28.738 -0.094 0.000 1.413 250 Q HN 0.872 nan 8.270 nan 0.000 0.418 251 G N 2.401 111.051 108.800 -0.250 0.000 2.350 251 G HA2 0.411 4.371 3.960 -0.000 0.000 0.306 251 G HA3 0.411 4.371 3.960 -0.000 0.000 0.306 251 G C -1.211 173.514 174.900 -0.293 0.000 1.094 251 G CA -0.401 44.550 45.100 -0.248 0.000 0.953 251 G HN 0.516 nan 8.290 nan 0.000 0.420 252 W N 1.858 122.841 121.300 -0.528 0.000 2.322 252 W HA 0.489 5.149 4.660 -0.000 0.000 0.307 252 W C 0.627 176.905 176.519 -0.402 0.000 1.220 252 W CA -0.454 56.553 57.345 -0.563 0.000 1.210 252 W CB 1.406 30.230 29.460 -1.061 0.000 1.223 252 W HN 0.251 nan 8.180 nan 0.000 0.511 253 K N 3.255 123.631 120.400 -0.040 0.000 2.502 253 K HA 0.507 4.827 4.320 -0.000 0.000 0.254 253 K C 0.737 177.373 176.600 0.060 0.000 0.947 253 K CA 0.245 56.534 56.287 0.004 0.000 0.834 253 K CB 1.050 33.532 32.500 -0.030 0.000 1.112 253 K HN 0.671 nan 8.250 nan 0.000 0.427 254 G N 2.232 111.097 108.800 0.109 0.000 2.602 254 G HA2 -0.427 3.533 3.960 -0.000 0.000 0.310 254 G HA3 -0.427 3.533 3.960 -0.000 0.000 0.310 254 G C 0.649 175.671 174.900 0.203 0.000 1.183 254 G CA 0.937 46.113 45.100 0.126 0.000 0.979 254 G HN 0.702 nan 8.290 nan 0.000 0.545 255 T N -2.007 112.646 114.554 0.165 0.000 3.054 255 T HA 0.481 4.831 4.350 -0.000 0.000 0.255 255 T C 0.743 175.526 174.700 0.139 0.000 1.035 255 T CA 1.277 63.510 62.100 0.221 0.000 0.941 255 T CB 0.322 69.274 68.868 0.140 0.000 1.026 255 T HN 0.799 nan 8.240 nan 0.000 0.533 256 T N 2.862 117.418 114.554 0.003 0.000 2.767 256 T HA 0.698 5.048 4.350 -0.000 0.000 0.288 256 T C -0.160 174.248 174.700 -0.487 0.000 0.963 256 T CA -0.611 61.378 62.100 -0.185 0.000 1.019 256 T CB 1.325 70.121 68.868 -0.121 0.000 0.923 256 T HN 0.431 nan 8.240 nan 0.000 0.468 257 A N 4.362 126.708 122.820 -0.789 0.000 2.271 257 A HA 0.723 5.043 4.320 -0.000 0.000 0.317 257 A C -0.398 176.826 177.584 -0.599 0.000 1.245 257 A CA -0.707 50.617 52.037 -1.189 0.000 0.857 257 A CB 0.184 18.264 19.000 -1.534 0.000 1.175 257 A HN 0.855 nan 8.150 nan 0.000 0.512 258 L N 2.223 123.157 121.223 -0.482 0.000 2.329 258 L HA 0.372 4.711 4.340 -0.000 0.000 0.279 258 L C 0.075 176.831 176.870 -0.191 0.000 1.014 258 L CA -0.995 53.688 54.840 -0.262 0.000 0.814 258 L CB 1.810 43.752 42.059 -0.195 0.000 1.257 258 L HN 0.791 nan 8.230 nan 0.000 0.424 259 N N 2.773 121.419 118.700 -0.090 0.000 2.420 259 N HA 0.170 4.910 4.740 -0.000 0.000 0.262 259 N C 0.194 175.741 175.510 0.062 0.000 1.144 259 N CA 0.050 53.108 53.050 0.012 0.000 0.952 259 N CB 0.751 39.275 38.487 0.061 0.000 1.081 259 N HN 0.598 nan 8.380 nan 0.000 0.480 260 L N 3.333 124.610 121.223 0.090 0.000 2.628 260 L HA 0.146 4.486 4.340 -0.000 0.000 0.229 260 L C 1.221 178.287 176.870 0.326 0.000 1.137 260 L CA -0.199 54.705 54.840 0.107 0.000 0.909 260 L CB -0.363 41.558 42.059 -0.229 0.000 1.137 260 L HN 0.539 nan 8.230 nan 0.000 0.470 261 F N 2.975 123.053 119.950 0.214 0.000 2.095 261 F HA -0.127 4.399 4.527 -0.000 0.000 0.298 261 F C -0.529 175.364 175.800 0.155 0.000 1.104 261 F CA 1.766 59.870 58.000 0.173 0.000 1.232 261 F CB -0.970 38.169 39.000 0.232 0.000 0.987 261 F HN 0.104 nan 8.300 nan 0.000 0.475 262 P HA -0.086 nan 4.420 nan 0.000 0.226 262 P C 1.602 178.945 177.300 0.072 0.000 1.153 262 P CA 0.964 64.200 63.100 0.227 0.000 0.777 262 P CB 0.035 31.874 31.700 0.232 0.000 0.794 263 V N -1.429 118.491 119.914 0.008 0.000 3.649 263 V HA 0.149 4.269 4.120 -0.000 0.000 0.275 263 V C 0.918 176.920 176.094 -0.153 0.000 1.281 263 V CA 0.087 62.377 62.300 -0.017 0.000 1.143 263 V CB -0.656 31.198 31.823 0.052 0.000 0.892 263 V HN 0.095 nan 8.190 nan 0.000 0.441 264 M N 0.549 119.875 119.600 -0.457 0.000 2.274 264 M HA 0.259 4.739 4.480 -0.000 0.000 0.344 264 M C -0.231 175.447 176.300 -1.037 0.000 1.161 264 M CA -0.110 54.673 55.300 -0.862 0.000 1.126 264 M CB 0.920 32.803 32.600 -1.195 0.000 1.522 264 M HN 0.068 nan 8.290 nan 0.000 0.461 265 D N 3.717 123.681 120.400 -0.727 0.000 2.348 265 D HA 0.038 4.678 4.640 -0.000 0.000 0.259 265 D C 0.325 176.357 176.300 -0.448 0.000 1.296 265 D CA 0.151 53.871 54.000 -0.467 0.000 0.931 265 D CB 0.124 40.759 40.800 -0.275 0.000 1.067 265 D HN 0.442 nan 8.370 nan 0.000 0.503 266 F N 1.869 121.715 119.950 -0.174 0.000 2.325 266 F HA -0.043 4.484 4.527 -0.000 0.000 0.299 266 F C 2.388 178.144 175.800 -0.074 0.000 1.090 266 F CA 0.478 58.387 58.000 -0.151 0.000 1.392 266 F CB -0.129 38.768 39.000 -0.173 0.000 1.053 266 F HN 0.422 nan 8.300 nan 0.000 0.521 267 E N 0.684 120.940 120.200 0.093 0.000 2.072 267 E HA -0.154 4.196 4.350 -0.000 0.000 0.190 267 E C 2.307 178.940 176.600 0.056 0.000 0.982 267 E CA 0.861 57.299 56.400 0.063 0.000 0.803 267 E CB 0.051 29.775 29.700 0.040 0.000 0.755 267 E HN 0.340 nan 8.360 nan 0.000 0.453 268 R N -0.488 120.028 120.500 0.027 0.000 2.092 268 R HA -0.109 4.231 4.340 -0.000 0.000 0.231 268 R C 0.743 177.110 176.300 0.112 0.000 1.119 268 R CA 0.539 56.658 56.100 0.032 0.000 0.970 268 R CB -0.262 30.018 30.300 -0.033 0.000 0.864 268 R HN 0.179 nan 8.270 nan 0.000 0.440 269 Y N 2.588 122.859 120.300 -0.048 0.000 2.530 269 Y HA 0.071 4.621 4.550 -0.000 0.000 0.340 269 Y C 1.039 176.970 175.900 0.051 0.000 1.247 269 Y CA -0.654 57.442 58.100 -0.007 0.000 1.727 269 Y CB -0.401 38.006 38.460 -0.089 0.000 1.613 269 Y HN -0.102 nan 8.280 nan 0.000 0.464 270 R N 1.022 121.719 120.500 0.329 0.000 2.100 270 R HA 0.030 4.370 4.340 -0.000 0.000 0.220 270 R C 0.218 176.643 176.300 0.208 0.000 1.091 270 R CA 1.025 57.247 56.100 0.203 0.000 0.986 270 R CB 0.424 30.828 30.300 0.173 0.000 0.888 270 R HN 0.504 nan 8.270 nan 0.000 0.444 271 T N -1.780 112.973 114.554 0.332 0.000 2.864 271 T HA 0.285 4.635 4.350 -0.000 0.000 0.299 271 T C -0.068 174.883 174.700 0.419 0.000 1.166 271 T CA -0.727 61.543 62.100 0.284 0.000 1.007 271 T CB 2.199 71.171 68.868 0.174 0.000 1.219 271 T HN 0.080 nan 8.240 nan 0.000 0.506 272 R N 1.547 122.245 120.500 0.329 0.000 2.175 272 R HA 0.314 4.654 4.340 -0.000 0.000 0.202 272 R C 0.532 176.960 176.300 0.213 0.000 1.018 272 R CA 0.145 56.441 56.100 0.326 0.000 1.029 272 R CB 0.197 30.661 30.300 0.275 0.000 0.959 272 R HN 0.490 nan 8.270 nan 0.000 0.480 273 I N 3.656 124.318 120.570 0.153 0.000 2.505 273 I HA 0.016 4.186 4.170 -0.000 0.000 0.287 273 I C 0.055 176.185 176.117 0.022 0.000 1.104 273 I CA -0.039 61.321 61.300 0.100 0.000 1.387 273 I CB 0.287 38.327 38.000 0.066 0.000 1.404 273 I HN 0.109 nan 8.210 nan 0.000 0.528 274 I N 6.643 127.207 120.570 -0.009 0.000 2.371 274 I HA 0.231 4.401 4.170 -0.000 0.000 0.290 274 I C 0.798 176.887 176.117 -0.047 0.000 1.028 274 I CA -0.398 60.849 61.300 -0.087 0.000 1.345 274 I CB 0.487 38.312 38.000 -0.292 0.000 1.407 274 I HN 0.445 nan 8.210 nan 0.000 0.501 275 E N 5.255 125.407 120.200 -0.080 0.000 2.254 275 E HA 0.341 4.691 4.350 -0.000 0.000 0.261 275 E C -0.255 176.391 176.600 0.076 0.000 1.051 275 E CA -0.971 55.367 56.400 -0.103 0.000 0.902 275 E CB 1.150 30.630 29.700 -0.367 0.000 1.168 275 E HN 0.288 nan 8.360 nan 0.000 0.423 276 K N 0.650 121.080 120.400 0.049 0.000 2.453 276 K HA 0.311 4.630 4.320 -0.000 0.000 0.280 276 K C 0.458 177.131 176.600 0.122 0.000 1.045 276 K CA 0.479 56.813 56.287 0.078 0.000 1.059 276 K CB 0.224 32.753 32.500 0.049 0.000 0.901 276 K HN 0.704 nan 8.250 nan 0.000 0.475 277 G N 1.985 110.864 108.800 0.132 0.000 2.601 277 G HA2 0.009 3.968 3.960 -0.000 0.000 0.080 277 G HA3 0.009 3.968 3.960 -0.000 0.000 0.080 277 G C -1.724 173.244 174.900 0.113 0.000 1.046 277 G CA -0.489 44.692 45.100 0.135 0.000 1.143 277 G HN 0.616 nan 8.290 nan 0.000 0.507 278 Q N -1.120 118.745 119.800 0.108 0.000 2.511 278 Q HA 0.774 5.113 4.340 -0.000 0.000 0.289 278 Q C -1.131 174.870 176.000 0.001 0.000 1.021 278 Q CA -0.980 54.865 55.803 0.070 0.000 0.785 278 Q CB 2.361 31.130 28.738 0.052 0.000 1.472 278 Q HN 0.724 nan 8.270 nan 0.000 0.411 279 M N 1.248 120.801 119.600 -0.077 0.000 2.311 279 M HA 0.456 4.936 4.480 -0.000 0.000 0.325 279 M C -1.509 174.597 176.300 -0.324 0.000 1.061 279 M CA -0.298 54.756 55.300 -0.410 0.000 0.957 279 M CB 2.123 34.296 32.600 -0.713 0.000 1.646 279 M HN 0.792 nan 8.290 nan 0.000 0.434 280 E N 4.473 124.431 120.200 -0.404 0.000 2.195 280 E HA 0.492 4.842 4.350 -0.000 0.000 0.271 280 E C -1.455 174.945 176.600 -0.334 0.000 0.923 280 E CA -0.754 55.492 56.400 -0.256 0.000 0.790 280 E CB 2.402 32.003 29.700 -0.164 0.000 1.155 280 E HN 0.673 nan 8.360 nan 0.000 0.402 281 L N 3.952 125.036 121.223 -0.232 0.000 2.275 281 L HA 0.465 4.805 4.340 -0.000 0.000 0.288 281 L C -0.238 176.567 176.870 -0.108 0.000 1.046 281 L CA -0.504 54.218 54.840 -0.197 0.000 0.805 281 L CB 0.430 42.408 42.059 -0.135 0.000 1.193 281 L HN 0.358 nan 8.230 nan 0.000 0.426 282 I N 3.445 123.959 120.570 -0.094 0.000 2.339 282 I HA 0.242 4.412 4.170 -0.000 0.000 0.290 282 I C 0.400 176.505 176.117 -0.021 0.000 0.994 282 I CA -0.528 60.738 61.300 -0.057 0.000 1.191 282 I CB 1.191 39.152 38.000 -0.065 0.000 1.343 282 I HN 0.713 nan 8.210 nan 0.000 0.458 283 N N 5.260 123.955 118.700 -0.009 0.000 2.740 283 N HA -0.190 4.549 4.740 -0.000 0.000 0.248 283 N C -1.620 173.906 175.510 0.027 0.000 1.062 283 N CA 0.839 53.894 53.050 0.009 0.000 0.704 283 N CB -0.832 37.664 38.487 0.014 0.000 0.968 283 N HN 0.574 nan 8.380 nan 0.000 0.547 284 L N 0.152 121.390 121.223 0.025 0.000 2.381 284 L HA 0.377 4.716 4.340 -0.000 0.000 0.274 284 L C 1.509 178.413 176.870 0.057 0.000 0.988 284 L CA -0.243 54.630 54.840 0.055 0.000 0.824 284 L CB 1.741 43.830 42.059 0.050 0.000 1.263 284 L HN 0.231 nan 8.230 nan 0.000 0.410 285 S N 1.620 117.367 115.700 0.077 0.000 2.395 285 S HA 0.027 4.497 4.470 -0.000 0.000 0.225 285 S C 0.532 175.164 174.600 0.053 0.000 1.027 285 S CA 0.460 58.688 58.200 0.047 0.000 0.965 285 S CB 0.252 63.472 63.200 0.034 0.000 0.812 285 S HN 0.646 nan 8.310 nan 0.000 0.482 286 K N -0.001 120.480 120.400 0.135 0.000 2.532 286 K HA 0.664 4.983 4.320 -0.000 0.000 0.265 286 K C -2.197 174.634 176.600 0.385 0.000 0.948 286 K CA -0.528 55.872 56.287 0.189 0.000 0.842 286 K CB 2.059 34.564 32.500 0.008 0.000 1.392 286 K HN 0.278 nan 8.250 nan 0.000 0.436 287 A N 2.537 125.601 122.820 0.407 0.000 2.547 287 A HA 0.513 4.832 4.320 -0.000 0.000 0.297 287 A C -1.824 176.046 177.584 0.477 0.000 1.056 287 A CA -0.755 51.499 52.037 0.363 0.000 0.688 287 A CB 1.511 20.634 19.000 0.205 0.000 1.282 287 A HN 0.719 nan 8.150 nan 0.000 0.400 288 E N 1.207 121.566 120.200 0.266 0.000 2.216 288 E HA 0.549 4.899 4.350 -0.000 0.000 0.260 288 E C -1.775 174.865 176.600 0.067 0.000 0.880 288 E CA -0.094 56.465 56.400 0.266 0.000 0.765 288 E CB 1.927 31.731 29.700 0.173 0.000 1.174 288 E HN 0.478 nan 8.360 nan 0.000 0.417 289 F N 1.812 121.868 119.950 0.176 0.000 2.522 289 F HA 0.438 4.965 4.527 -0.000 0.000 0.324 289 F C 0.330 176.173 175.800 0.072 0.000 1.077 289 F CA -0.928 57.141 58.000 0.115 0.000 0.944 289 F CB 1.613 40.662 39.000 0.081 0.000 1.175 289 F HN 0.003 nan 8.300 nan 0.000 0.468 290 K N 4.385 124.887 120.400 0.170 0.000 2.559 290 K HA 0.381 4.701 4.320 -0.000 0.000 0.249 290 K C -1.052 175.497 176.600 -0.085 0.000 0.958 290 K CA -0.466 55.759 56.287 -0.103 0.000 0.901 290 K CB 1.796 34.131 32.500 -0.276 0.000 1.124 290 K HN 0.411 nan 8.250 nan 0.000 0.437 291 I N 3.591 124.107 120.570 -0.089 0.000 2.428 291 I HA 0.156 4.325 4.170 -0.000 0.000 0.289 291 I C 0.615 176.684 176.117 -0.079 0.000 1.019 291 I CA -0.338 60.952 61.300 -0.017 0.000 1.351 291 I CB 1.017 39.026 38.000 0.014 0.000 1.412 291 I HN 0.418 nan 8.210 nan 0.000 0.513 292 K N 7.471 127.848 120.400 -0.039 0.000 2.579 292 K HA 0.481 4.800 4.320 -0.000 0.000 0.225 292 K C -0.579 175.830 176.600 -0.318 0.000 0.992 292 K CA -0.806 55.482 56.287 0.001 0.000 1.018 292 K CB 1.091 33.779 32.500 0.313 0.000 1.249 292 K HN 0.574 nan 8.250 nan 0.000 0.489 293 R N 1.795 122.287 120.500 -0.013 0.000 2.540 293 R HA 0.403 4.743 4.340 -0.000 0.000 0.287 293 R C -0.471 176.080 176.300 0.419 0.000 0.980 293 R CA -1.013 55.149 56.100 0.103 0.000 0.966 293 R CB 1.317 31.687 30.300 0.117 0.000 1.106 293 R HN 0.296 nan 8.270 nan 0.000 0.480 294 K N 0.447 121.216 120.400 0.616 0.000 2.187 294 K HA 0.310 4.630 4.320 -0.000 0.000 0.247 294 K C -0.680 176.125 176.600 0.340 0.000 1.019 294 K CA 0.090 56.699 56.287 0.536 0.000 0.893 294 K CB 0.971 33.694 32.500 0.372 0.000 1.025 294 K HN 0.817 nan 8.250 nan 0.000 0.500 295 A N 2.299 125.307 122.820 0.313 0.000 2.541 295 A HA 0.153 4.472 4.320 -0.000 0.000 0.285 295 A C -0.134 177.621 177.584 0.284 0.000 1.058 295 A CA -0.688 51.502 52.037 0.255 0.000 0.886 295 A CB 0.617 19.749 19.000 0.220 0.000 1.411 295 A HN 0.802 nan 8.150 nan 0.000 0.403 296 D N 0.821 121.361 120.400 0.233 0.000 2.097 296 D HA -0.045 4.595 4.640 -0.000 0.000 0.195 296 D C -0.020 176.495 176.300 0.359 0.000 0.989 296 D CA 2.076 56.215 54.000 0.231 0.000 0.827 296 D CB 0.231 41.134 40.800 0.173 0.000 0.966 296 D HN 0.485 nan 8.370 nan 0.000 0.456 297 F N 0.628 120.702 119.950 0.207 0.000 2.529 297 F HA 0.402 4.929 4.527 -0.000 0.000 0.320 297 F C -0.656 175.202 175.800 0.096 0.000 1.118 297 F CA -0.596 57.537 58.000 0.222 0.000 0.915 297 F CB 1.545 40.625 39.000 0.134 0.000 1.161 297 F HN -0.385 nan 8.300 nan 0.000 0.445 298 V N 0.000 119.524 119.914 -0.650 0.000 2.409 298 V HA 0.000 4.120 4.120 -0.000 0.000 0.244 298 V CA 0.000 61.783 62.300 -0.862 0.000 1.235 298 V CB 0.000 31.207 31.823 -1.027 0.000 1.184 298 V HN 0.000 nan 8.190 nan 0.000 0.556