REMARK SPARTA+ Protein Chemical Shift Prediction Table REMARK REMARK All chemical shifts are reported in ppm: REMARK REMARK SS_SHIFT is the predicted secondary chemical shift. REMARK SHIFT is the predicted chemical shift. REMARK RC_SHIFT is the random coil chemical shift. REMARK HM_SHIFT is the ring current shift; a correction REMARK of 0.6 times this value is applied. REMARK EF_SHIFT is the adjustment for electric field effect, REMARK applied to proton shifts only. REMARK SIGMA is the estimated prediction error. REMARK REMARK Reference: REMARK Y. Shen and A. Bax: SPARTA+: a modest improvement in empirical NMR REMARK chemical shift prediction by means of an artificial neural network. REMARK J. Biomol. NMR 48, 13-22 (2010). DATA SOURCE 2x53_1_S DATA FIRST_RESID 1 DATA SEQUENCE GVRQYKIHTN LDGTDDKVWD VTNGKVRFYQ PSNLGLQSTN NIWQSNGIGV DATA SEQUENCE MGTRSITQPQ IEFKLETFGE SLEENYQLMK DFVNDILSKK FVTLEYQTEI DATA SEQUENCE FQVYADLALA DVTKTEGYGK NGTFSEKITF DIITKWYTYE NLTFDKIQNG DATA SEQUENCE KVIAGMSKIY GGTAPGNYKY IKGTSYTYYG ESDIDRLSRW DIKEEIFSFM DATA SEQUENCE GILYPKLPKT PAGVRFLDDI GNEYTAIVFK TEQVQDYILI NTDVNDETYQ DATA SEQUENCE GWKGTTALNL FPVMDFERYR TRIIEKGQME LINLSKAEFK IKRKADFV VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 G HA2 0.000 nan 3.960 nan 0.000 0.244 1 G HA3 0.000 3.960 3.960 -0.000 0.000 0.244 1 G C 0.000 174.838 174.900 -0.103 0.000 0.946 1 G CA 0.000 45.048 45.100 -0.087 0.000 0.502 2 V N 2.861 122.721 119.914 -0.090 0.000 3.133 2 V HA 0.549 4.669 4.120 -0.000 0.000 0.305 2 V C 0.922 176.936 176.094 -0.133 0.000 1.084 2 V CA -0.790 61.456 62.300 -0.090 0.000 1.089 2 V CB 1.368 33.158 31.823 -0.055 0.000 1.073 2 V HN 0.582 nan 8.190 nan 0.000 0.477 3 R N 2.429 122.841 120.500 -0.146 0.000 2.491 3 R HA 0.158 4.498 4.340 -0.000 0.000 0.283 3 R C -0.893 175.277 176.300 -0.217 0.000 1.072 3 R CA -0.012 55.963 56.100 -0.207 0.000 1.048 3 R CB 0.588 30.776 30.300 -0.187 0.000 0.983 3 R HN 0.747 nan 8.270 nan 0.000 0.450 4 Q N 4.064 123.734 119.800 -0.218 0.000 2.325 4 Q HA 0.269 4.609 4.340 -0.000 0.000 0.270 4 Q C -1.283 174.668 176.000 -0.082 0.000 1.020 4 Q CA -0.642 55.077 55.803 -0.141 0.000 0.785 4 Q CB 1.777 30.460 28.738 -0.091 0.000 1.259 4 Q HN 0.454 nan 8.270 nan 0.000 0.452 5 Y N 1.118 121.419 120.300 0.001 0.000 2.341 5 Y HA 0.443 4.993 4.550 -0.000 0.000 0.337 5 Y C 0.104 175.953 175.900 -0.084 0.000 1.014 5 Y CA -0.555 57.538 58.100 -0.012 0.000 1.111 5 Y CB 1.561 39.992 38.460 -0.049 0.000 1.194 5 Y HN 0.260 nan 8.280 nan 0.000 0.462 6 K N 3.800 124.277 120.400 0.128 0.000 2.468 6 K HA 0.553 4.873 4.320 -0.000 0.000 0.252 6 K C -1.526 175.042 176.600 -0.053 0.000 0.932 6 K CA -0.774 55.497 56.287 -0.026 0.000 0.794 6 K CB 2.370 34.851 32.500 -0.033 0.000 1.241 6 K HN 0.403 nan 8.250 nan 0.000 0.428 7 I N 3.538 124.023 120.570 -0.142 0.000 2.354 7 I HA 0.244 4.413 4.170 -0.000 0.000 0.292 7 I C -0.254 175.796 176.117 -0.112 0.000 0.989 7 I CA -0.440 60.830 61.300 -0.051 0.000 1.188 7 I CB 1.070 39.071 38.000 0.001 0.000 1.342 7 I HN 0.540 nan 8.210 nan 0.000 0.457 8 H N 4.663 123.789 119.070 0.093 0.000 2.505 8 H HA 0.212 4.767 4.556 -0.000 0.000 0.338 8 H C 0.952 176.287 175.328 0.011 0.000 1.057 8 H CA -0.247 55.840 56.048 0.064 0.000 1.202 8 H CB 1.931 31.708 29.762 0.025 0.000 1.466 8 H HN 0.615 nan 8.280 nan 0.000 0.499 9 T N 0.006 114.632 114.554 0.120 0.000 2.737 9 T HA -0.169 4.180 4.350 -0.000 0.000 0.265 9 T C 0.866 175.521 174.700 -0.073 0.000 1.038 9 T CA 0.936 63.051 62.100 0.025 0.000 1.144 9 T CB 0.060 68.963 68.868 0.058 0.000 0.866 9 T HN 0.411 nan 8.240 nan 0.000 0.434 10 N N 0.408 119.080 118.700 -0.047 0.000 2.707 10 N HA 0.319 5.058 4.740 -0.000 0.000 0.249 10 N C -1.241 174.205 175.510 -0.106 0.000 1.299 10 N CA -0.388 52.590 53.050 -0.120 0.000 0.769 10 N CB 0.328 38.756 38.487 -0.099 0.000 1.236 10 N HN 0.381 nan 8.380 nan 0.000 0.524 11 L N 2.128 123.258 121.223 -0.155 0.000 2.485 11 L HA 0.139 4.479 4.340 -0.000 0.000 0.275 11 L C 0.214 176.931 176.870 -0.256 0.000 1.207 11 L CA 1.017 55.684 54.840 -0.288 0.000 0.855 11 L CB 0.389 42.169 42.059 -0.464 0.000 1.114 11 L HN 0.873 nan 8.230 nan 0.000 0.485 12 D N 0.413 120.650 120.400 -0.273 0.000 3.070 12 D HA -0.121 4.519 4.640 -0.000 0.000 0.210 12 D C -0.287 175.986 176.300 -0.044 0.000 1.103 12 D CA 1.031 54.978 54.000 -0.090 0.000 0.980 12 D CB -1.635 39.185 40.800 0.034 0.000 1.100 12 D HN 0.762 nan 8.370 nan 0.000 0.423 13 G N -1.889 106.872 108.800 -0.065 0.000 2.563 13 G HA2 0.530 4.490 3.960 -0.000 0.000 0.302 13 G HA3 0.530 4.490 3.960 -0.000 0.000 0.302 13 G C 1.038 175.916 174.900 -0.037 0.000 1.301 13 G CA 0.017 45.091 45.100 -0.042 0.000 0.965 13 G HN 0.433 nan 8.290 nan 0.000 0.480 14 T N -1.523 113.010 114.554 -0.034 0.000 2.788 14 T HA -0.163 4.187 4.350 -0.000 0.000 0.268 14 T C 1.104 175.792 174.700 -0.018 0.000 1.044 14 T CA 1.677 63.757 62.100 -0.033 0.000 1.139 14 T CB -0.397 68.444 68.868 -0.046 0.000 0.867 14 T HN 0.563 nan 8.240 nan 0.000 0.454 15 D N 1.270 121.664 120.400 -0.011 0.000 2.934 15 D HA 0.287 4.926 4.640 -0.000 0.000 0.237 15 D C -0.640 175.661 176.300 0.002 0.000 1.158 15 D CA -0.547 53.451 54.000 -0.002 0.000 0.971 15 D CB -0.357 40.446 40.800 0.004 0.000 1.123 15 D HN 0.205 nan 8.370 nan 0.000 0.467 16 D N 1.038 121.442 120.400 0.007 0.000 2.454 16 D HA 0.139 4.779 4.640 -0.000 0.000 0.225 16 D C -0.835 175.489 176.300 0.039 0.000 1.081 16 D CA -0.684 53.336 54.000 0.034 0.000 0.864 16 D CB 0.716 41.542 40.800 0.044 0.000 1.040 16 D HN 0.140 nan 8.370 nan 0.000 0.517 17 K N 3.130 123.557 120.400 0.045 0.000 2.227 17 K HA 0.416 4.736 4.320 -0.000 0.000 0.280 17 K C -1.045 175.564 176.600 0.016 0.000 1.041 17 K CA -0.695 55.596 56.287 0.006 0.000 0.905 17 K CB 0.904 33.431 32.500 0.044 0.000 1.068 17 K HN 0.171 nan 8.250 nan 0.000 0.470 18 V N 4.769 124.620 119.914 -0.105 0.000 2.435 18 V HA 0.340 4.460 4.120 -0.000 0.000 0.290 18 V C -0.974 174.993 176.094 -0.212 0.000 1.030 18 V CA -0.862 61.336 62.300 -0.169 0.000 0.881 18 V CB 0.856 32.551 31.823 -0.212 0.000 0.983 18 V HN 0.739 nan 8.190 nan 0.000 0.445 19 W N 2.185 123.374 121.300 -0.185 0.000 2.329 19 W HA 0.424 5.084 4.660 -0.000 0.000 0.312 19 W C 0.127 176.500 176.519 -0.243 0.000 1.054 19 W CA -0.500 56.750 57.345 -0.159 0.000 1.245 19 W CB 1.090 30.526 29.460 -0.040 0.000 1.255 19 W HN 0.465 nan 8.180 nan 0.000 0.436 20 D N 3.159 123.527 120.400 -0.054 0.000 2.422 20 D HA 0.047 4.686 4.640 -0.000 0.000 0.227 20 D C 1.068 177.280 176.300 -0.147 0.000 1.190 20 D CA 0.109 54.047 54.000 -0.103 0.000 0.905 20 D CB 1.182 41.918 40.800 -0.107 0.000 1.034 20 D HN 0.330 nan 8.370 nan 0.000 0.507 21 V N 1.485 121.263 119.914 -0.226 0.000 3.573 21 V HA 0.014 4.134 4.120 -0.000 0.000 0.270 21 V C 1.525 177.490 176.094 -0.215 0.000 1.221 21 V CA 0.666 62.747 62.300 -0.365 0.000 1.163 21 V CB -0.209 31.092 31.823 -0.870 0.000 0.847 21 V HN 0.312 nan 8.190 nan 0.000 0.468 22 T N 0.663 115.140 114.554 -0.128 0.000 3.021 22 T HA 0.113 4.463 4.350 -0.000 0.000 0.245 22 T C 1.683 176.301 174.700 -0.136 0.000 1.028 22 T CA 1.194 63.227 62.100 -0.112 0.000 1.139 22 T CB -0.124 68.703 68.868 -0.069 0.000 0.884 22 T HN 0.492 nan 8.240 nan 0.000 0.457 23 N N 0.514 119.137 118.700 -0.128 0.000 2.510 23 N HA 0.183 4.923 4.740 -0.000 0.000 0.186 23 N C 1.274 176.694 175.510 -0.150 0.000 1.051 23 N CA 0.219 53.189 53.050 -0.134 0.000 0.877 23 N CB -0.074 38.351 38.487 -0.104 0.000 1.183 23 N HN 0.340 nan 8.380 nan 0.000 0.443 24 G N 1.458 110.183 108.800 -0.125 0.000 2.647 24 G HA2 -0.009 3.951 3.960 -0.000 0.000 0.271 24 G HA3 -0.009 3.951 3.960 -0.000 0.000 0.271 24 G C 1.030 175.901 174.900 -0.048 0.000 1.300 24 G CA -0.189 44.855 45.100 -0.094 0.000 0.997 24 G HN -0.025 nan 8.290 nan 0.000 0.533 25 K N -1.329 119.088 120.400 0.028 0.000 2.057 25 K HA -0.045 4.275 4.320 -0.000 0.000 0.207 25 K C 0.940 177.687 176.600 0.245 0.000 1.049 25 K CA 0.531 56.912 56.287 0.156 0.000 0.931 25 K CB -0.359 32.220 32.500 0.132 0.000 0.714 25 K HN 0.129 nan 8.250 nan 0.000 0.440 26 V N 2.820 122.792 119.914 0.097 0.000 2.364 26 V HA 0.145 4.264 4.120 -0.000 0.000 0.272 26 V C -0.178 175.813 176.094 -0.171 0.000 1.036 26 V CA -0.402 61.841 62.300 -0.095 0.000 0.880 26 V CB 0.891 32.444 31.823 -0.449 0.000 0.991 26 V HN 0.167 nan 8.190 nan 0.000 0.460 27 R N 4.770 125.275 120.500 0.009 0.000 2.637 27 R HA 0.546 4.886 4.340 -0.000 0.000 0.291 27 R C -1.369 174.941 176.300 0.016 0.000 0.963 27 R CA -0.695 55.359 56.100 -0.077 0.000 0.901 27 R CB 2.050 32.335 30.300 -0.026 0.000 1.160 27 R HN 0.430 nan 8.270 nan 0.000 0.457 28 F N 2.391 122.149 119.950 -0.319 0.000 2.408 28 F HA 0.424 4.951 4.527 -0.000 0.000 0.344 28 F C -0.216 175.489 175.800 -0.157 0.000 1.112 28 F CA -0.979 56.896 58.000 -0.209 0.000 1.096 28 F CB 0.727 39.397 39.000 -0.549 0.000 1.129 28 F HN 0.359 nan 8.300 nan 0.000 0.486 29 Y N -0.341 120.234 120.300 0.458 0.000 2.581 29 Y HA 0.299 4.849 4.550 -0.000 0.000 0.345 29 Y C -0.219 175.882 175.900 0.334 0.000 1.036 29 Y CA -1.507 56.819 58.100 0.376 0.000 1.042 29 Y CB 1.367 39.986 38.460 0.265 0.000 1.289 29 Y HN 0.512 nan 8.280 nan 0.000 0.471 30 Q N 1.450 121.512 119.800 0.437 0.000 2.434 30 Q HA -0.176 4.164 4.340 -0.000 0.000 0.366 30 Q C -2.542 173.503 176.000 0.075 0.000 1.398 30 Q CA -0.239 55.701 55.803 0.229 0.000 1.074 30 Q CB -0.950 27.881 28.738 0.155 0.000 1.236 30 Q HN 0.219 nan 8.270 nan 0.000 0.329 31 P HA -0.076 nan 4.420 nan 0.000 0.268 31 P C 0.721 177.878 177.300 -0.238 0.000 1.204 31 P CA 0.523 63.361 63.100 -0.438 0.000 0.768 31 P CB 1.357 32.859 31.700 -0.331 0.000 0.842 32 S N 2.817 118.340 115.700 -0.295 0.000 2.354 32 S HA -0.149 4.321 4.470 -0.000 0.000 0.219 32 S C 0.788 175.343 174.600 -0.075 0.000 1.035 32 S CA 1.024 59.139 58.200 -0.143 0.000 1.037 32 S CB -0.607 62.508 63.200 -0.140 0.000 0.956 32 S HN 0.593 nan 8.310 nan 0.000 0.428 33 N N -0.545 118.107 118.700 -0.080 0.000 2.425 33 N HA 0.457 5.197 4.740 -0.000 0.000 0.289 33 N C -0.617 174.915 175.510 0.037 0.000 1.074 33 N CA -0.439 52.616 53.050 0.007 0.000 0.905 33 N CB 1.656 40.158 38.487 0.025 0.000 1.586 33 N HN 0.240 nan 8.380 nan 0.000 0.490 34 L N 1.110 122.413 121.223 0.134 0.000 2.693 34 L HA 0.468 4.808 4.340 -0.000 0.000 0.235 34 L C 1.565 178.636 176.870 0.334 0.000 1.127 34 L CA -0.149 54.840 54.840 0.249 0.000 0.914 34 L CB 0.223 42.445 42.059 0.273 0.000 1.193 34 L HN 0.558 nan 8.230 nan 0.000 0.502 35 G N 0.861 109.860 108.800 0.332 0.000 2.580 35 G HA2 0.469 4.429 3.960 -0.000 0.000 0.225 35 G HA3 0.469 4.429 3.960 -0.000 0.000 0.225 35 G C -0.540 174.567 174.900 0.346 0.000 1.521 35 G CA -0.051 45.346 45.100 0.495 0.000 1.068 35 G HN 0.036 nan 8.290 nan 0.000 0.564 36 L N -3.832 117.542 121.223 0.253 0.000 2.540 36 L HA 0.687 5.027 4.340 -0.000 0.000 0.256 36 L C -0.970 175.946 176.870 0.077 0.000 1.001 36 L CA -1.092 53.837 54.840 0.148 0.000 0.843 36 L CB 1.679 43.840 42.059 0.169 0.000 1.436 36 L HN 0.493 nan 8.230 nan 0.000 0.410 37 Q N 0.079 119.908 119.800 0.048 0.000 2.377 37 Q HA 0.851 5.190 4.340 -0.000 0.000 0.271 37 Q C -1.024 174.988 176.000 0.021 0.000 1.077 37 Q CA -0.780 55.039 55.803 0.027 0.000 0.820 37 Q CB 2.394 31.144 28.738 0.020 0.000 1.347 37 Q HN 0.745 nan 8.270 nan 0.000 0.444 38 S N 0.479 116.187 115.700 0.014 0.000 2.547 38 S HA 0.521 4.991 4.470 -0.000 0.000 0.281 38 S C -1.394 173.212 174.600 0.011 0.000 1.118 38 S CA -0.536 57.671 58.200 0.012 0.000 0.947 38 S CB 1.781 64.987 63.200 0.010 0.000 1.053 38 S HN 0.532 nan 8.310 nan 0.000 0.482 39 T N 3.523 118.084 114.554 0.012 0.000 2.874 39 T HA 0.381 4.731 4.350 -0.000 0.000 0.321 39 T C 0.568 175.279 174.700 0.018 0.000 1.075 39 T CA -0.648 61.461 62.100 0.014 0.000 0.966 39 T CB -0.222 68.654 68.868 0.013 0.000 1.001 39 T HN 0.674 nan 8.240 nan 0.000 0.476 40 N N 4.194 122.906 118.700 0.020 0.000 2.463 40 N HA -0.037 4.703 4.740 -0.000 0.000 0.181 40 N C -0.027 175.505 175.510 0.038 0.000 1.078 40 N CA 0.012 53.077 53.050 0.024 0.000 0.902 40 N CB -0.004 38.494 38.487 0.018 0.000 0.970 40 N HN 0.685 nan 8.380 nan 0.000 0.451 41 N N 0.930 119.656 118.700 0.044 0.000 2.725 41 N HA -0.183 4.557 4.740 -0.000 0.000 0.251 41 N C -0.717 174.856 175.510 0.106 0.000 1.031 41 N CA 0.565 53.655 53.050 0.067 0.000 0.720 41 N CB -1.811 36.710 38.487 0.057 0.000 0.930 41 N HN 0.406 nan 8.380 nan 0.000 0.543 42 I N 1.049 121.673 120.570 0.090 0.000 2.363 42 I HA 0.132 4.302 4.170 -0.000 0.000 0.292 42 I C 0.926 177.127 176.117 0.141 0.000 1.075 42 I CA -0.437 60.916 61.300 0.088 0.000 1.333 42 I CB 0.283 38.299 38.000 0.027 0.000 1.415 42 I HN 0.180 nan 8.210 nan 0.000 0.502 43 W N 7.856 129.154 121.300 -0.002 0.000 2.520 43 W HA 0.541 5.201 4.660 -0.000 0.000 0.323 43 W C -1.604 174.914 176.519 -0.002 0.000 1.062 43 W CA -0.858 56.485 57.345 -0.002 0.000 1.215 43 W CB 0.976 30.435 29.460 -0.002 0.000 1.340 43 W HN 0.490 nan 8.180 nan 0.000 0.516 44 Q N 3.211 122.720 119.800 -0.484 0.000 2.333 44 Q HA 0.307 4.647 4.340 -0.000 0.000 0.267 44 Q C -0.822 174.653 176.000 -0.875 0.000 1.012 44 Q CA -0.573 54.827 55.803 -0.672 0.000 0.824 44 Q CB 2.517 31.082 28.738 -0.289 0.000 1.290 44 Q HN 0.430 nan 8.270 nan 0.000 0.449 45 S N 2.408 117.553 115.700 -0.924 0.000 2.456 45 S HA 0.226 4.695 4.470 -0.000 0.000 0.316 45 S C -0.050 174.388 174.600 -0.270 0.000 1.089 45 S CA -0.354 57.497 58.200 -0.583 0.000 1.101 45 S CB 0.189 63.079 63.200 -0.517 0.000 0.995 45 S HN 0.825 nan 8.310 nan 0.000 0.468 46 N N 3.550 122.162 118.700 -0.147 0.000 2.714 46 N HA -0.218 4.522 4.740 -0.000 0.000 0.252 46 N C 0.893 176.346 175.510 -0.095 0.000 1.014 46 N CA 1.721 54.719 53.050 -0.086 0.000 0.735 46 N CB -1.160 37.295 38.487 -0.052 0.000 0.924 46 N HN 1.297 nan 8.380 nan 0.000 0.540 47 G N -1.631 107.101 108.800 -0.112 0.000 2.304 47 G HA2 -0.332 3.628 3.960 -0.000 0.000 0.252 47 G HA3 -0.332 3.628 3.960 -0.000 0.000 0.252 47 G C 0.282 175.110 174.900 -0.118 0.000 1.014 47 G CA 0.401 45.443 45.100 -0.098 0.000 0.619 47 G HN 0.543 nan 8.290 nan 0.000 0.525 48 I N 2.026 122.508 120.570 -0.148 0.000 2.474 48 I HA 0.551 4.721 4.170 -0.000 0.000 0.287 48 I C 1.092 177.073 176.117 -0.227 0.000 1.048 48 I CA 0.178 61.385 61.300 -0.154 0.000 1.383 48 I CB 1.450 39.371 38.000 -0.133 0.000 1.412 48 I HN 0.193 nan 8.210 nan 0.000 0.531 49 G N 5.407 114.098 108.800 -0.181 0.000 2.335 49 G HA2 0.585 4.545 3.960 -0.000 0.000 0.316 49 G HA3 0.585 4.545 3.960 -0.000 0.000 0.316 49 G C -0.840 173.956 174.900 -0.173 0.000 1.129 49 G CA -0.377 44.604 45.100 -0.200 0.000 0.899 49 G HN 0.383 nan 8.290 nan 0.000 0.448 50 V N 4.085 123.861 119.914 -0.230 0.000 2.417 50 V HA 0.476 4.596 4.120 -0.000 0.000 0.291 50 V C 0.166 176.263 176.094 0.006 0.000 1.024 50 V CA -0.701 61.541 62.300 -0.097 0.000 0.861 50 V CB 1.632 33.413 31.823 -0.070 0.000 0.985 50 V HN 0.824 nan 8.190 nan 0.000 0.436 51 M N 3.874 123.496 119.600 0.037 0.000 2.205 51 M HA 0.594 5.074 4.480 -0.000 0.000 0.344 51 M C 0.792 177.137 176.300 0.076 0.000 1.085 51 M CA -0.205 55.127 55.300 0.053 0.000 1.001 51 M CB 1.478 34.092 32.600 0.024 0.000 1.626 51 M HN 0.802 nan 8.290 nan 0.000 0.442 52 G N 2.268 111.121 108.800 0.088 0.000 2.935 52 G HA2 0.282 4.242 3.960 -0.000 0.000 0.157 52 G HA3 0.282 4.242 3.960 -0.000 0.000 0.157 52 G C -0.483 174.444 174.900 0.044 0.000 1.712 52 G CA 0.114 45.257 45.100 0.072 0.000 1.071 52 G HN 0.702 nan 8.290 nan 0.000 0.539 53 T N -1.227 113.347 114.554 0.034 0.000 2.807 53 T HA 0.557 4.907 4.350 -0.000 0.000 0.279 53 T C -0.108 174.604 174.700 0.020 0.000 0.993 53 T CA -0.827 61.286 62.100 0.023 0.000 0.970 53 T CB 1.734 70.612 68.868 0.017 0.000 0.950 53 T HN 0.674 nan 8.240 nan 0.000 0.441 54 R N 1.856 122.366 120.500 0.016 0.000 2.242 54 R HA 0.363 4.703 4.340 -0.000 0.000 0.334 54 R C -0.945 175.362 176.300 0.011 0.000 1.071 54 R CA -0.515 55.593 56.100 0.014 0.000 0.922 54 R CB -0.057 30.250 30.300 0.013 0.000 1.023 54 R HN 0.620 nan 8.270 nan 0.000 0.458 55 S N 5.061 120.768 115.700 0.010 0.000 2.409 55 S HA 0.256 4.726 4.470 -0.000 0.000 0.308 55 S C 0.266 174.870 174.600 0.008 0.000 1.080 55 S CA -0.850 57.354 58.200 0.007 0.000 1.081 55 S CB 0.185 63.389 63.200 0.006 0.000 1.009 55 S HN 0.512 nan 8.310 nan 0.000 0.502 56 I N 3.557 124.132 120.570 0.008 0.000 2.421 56 I HA 0.103 4.273 4.170 -0.000 0.000 0.291 56 I C 0.618 176.739 176.117 0.007 0.000 1.089 56 I CA 0.513 61.821 61.300 0.013 0.000 1.354 56 I CB 0.051 38.063 38.000 0.021 0.000 1.413 56 I HN 0.472 nan 8.210 nan 0.000 0.513 57 T N 6.246 120.806 114.554 0.009 0.000 2.799 57 T HA 0.345 4.694 4.350 -0.000 0.000 0.286 57 T C -0.084 174.618 174.700 0.003 0.000 0.973 57 T CA -0.766 61.336 62.100 0.003 0.000 1.035 57 T CB 0.883 69.754 68.868 0.004 0.000 0.932 57 T HN 0.335 nan 8.240 nan 0.000 0.469 58 Q N 3.510 123.303 119.800 -0.012 0.000 2.271 58 Q HA 0.407 4.747 4.340 -0.000 0.000 0.258 58 Q C -2.321 173.666 176.000 -0.022 0.000 0.936 58 Q CA -2.065 53.724 55.803 -0.025 0.000 0.909 58 Q CB 1.708 30.407 28.738 -0.065 0.000 1.253 58 Q HN 0.444 nan 8.270 nan 0.000 0.440 59 P HA 0.224 nan 4.420 nan 0.000 0.287 59 P C -0.680 176.605 177.300 -0.025 0.000 1.270 59 P CA -0.672 62.420 63.100 -0.014 0.000 0.844 59 P CB 1.074 32.773 31.700 -0.002 0.000 1.068 60 Q N 0.786 120.575 119.800 -0.017 0.000 2.315 60 Q HA 0.148 4.488 4.340 -0.000 0.000 0.289 60 Q C -0.100 175.877 176.000 -0.038 0.000 1.044 60 Q CA 0.497 56.294 55.803 -0.009 0.000 0.920 60 Q CB 0.070 28.803 28.738 -0.009 0.000 1.214 60 Q HN 0.405 nan 8.270 nan 0.000 0.392 61 I N 1.969 122.524 120.570 -0.025 0.000 2.339 61 I HA 0.224 4.394 4.170 -0.000 0.000 0.290 61 I C 0.068 176.096 176.117 -0.148 0.000 0.994 61 I CA -0.325 60.885 61.300 -0.151 0.000 1.191 61 I CB 1.233 39.107 38.000 -0.210 0.000 1.343 61 I HN 0.547 nan 8.210 nan 0.000 0.458 62 E N 6.742 126.775 120.200 -0.280 0.000 2.129 62 E HA 0.444 4.794 4.350 -0.000 0.000 0.268 62 E C -1.612 174.775 176.600 -0.354 0.000 0.900 62 E CA -0.583 55.691 56.400 -0.210 0.000 0.755 62 E CB 1.112 30.737 29.700 -0.126 0.000 1.117 62 E HN 0.353 nan 8.360 nan 0.000 0.410 63 F N 2.596 122.436 119.950 -0.182 0.000 2.458 63 F HA 0.350 4.877 4.527 -0.000 0.000 0.330 63 F C 0.716 176.441 175.800 -0.125 0.000 1.082 63 F CA -0.850 57.010 58.000 -0.233 0.000 0.995 63 F CB 1.456 40.049 39.000 -0.677 0.000 1.170 63 F HN 0.234 nan 8.300 nan 0.000 0.478 64 K N 3.290 123.820 120.400 0.217 0.000 2.183 64 K HA 0.276 4.596 4.320 -0.000 0.000 0.272 64 K C -0.954 175.820 176.600 0.289 0.000 1.113 64 K CA -0.591 55.822 56.287 0.211 0.000 0.949 64 K CB 0.181 32.817 32.500 0.227 0.000 1.365 64 K HN 0.476 nan 8.250 nan 0.000 0.420 65 L N 3.580 124.933 121.223 0.217 0.000 2.315 65 L HA 0.209 4.549 4.340 -0.000 0.000 0.283 65 L C -0.743 176.262 176.870 0.224 0.000 1.089 65 L CA 0.381 55.382 54.840 0.269 0.000 0.833 65 L CB 0.673 42.887 42.059 0.259 0.000 1.170 65 L HN 0.408 nan 8.230 nan 0.000 0.442 66 E N 2.160 122.504 120.200 0.240 0.000 2.212 66 E HA 0.604 4.954 4.350 -0.000 0.000 0.268 66 E C -0.752 175.846 176.600 -0.004 0.000 0.902 66 E CA -0.434 56.032 56.400 0.110 0.000 0.779 66 E CB 1.713 31.512 29.700 0.165 0.000 1.172 66 E HN 0.708 nan 8.360 nan 0.000 0.409 67 T N -0.893 113.580 114.554 -0.135 0.000 2.888 67 T HA 0.541 4.891 4.350 -0.000 0.000 0.284 67 T C -0.296 174.225 174.700 -0.298 0.000 1.017 67 T CA -0.619 61.431 62.100 -0.082 0.000 1.022 67 T CB 0.467 69.343 68.868 0.013 0.000 1.013 67 T HN 0.325 nan 8.240 nan 0.000 0.465 68 F N 1.122 121.122 119.950 0.083 0.000 2.879 68 F HA 0.461 4.988 4.527 -0.000 0.000 0.354 68 F C 1.484 177.320 175.800 0.060 0.000 1.291 68 F CA -0.999 57.047 58.000 0.076 0.000 1.238 68 F CB 0.287 39.327 39.000 0.067 0.000 1.005 68 F HN 0.966 nan 8.300 nan 0.000 0.508 69 G N 0.219 109.109 108.800 0.150 0.000 2.699 69 G HA2 0.120 4.079 3.960 -0.000 0.000 0.246 69 G HA3 0.120 4.079 3.960 -0.000 0.000 0.246 69 G C 0.641 175.599 174.900 0.098 0.000 1.219 69 G CA -0.203 44.966 45.100 0.114 0.000 0.866 69 G HN 0.495 nan 8.290 nan 0.000 0.572 70 E N -1.117 119.129 120.200 0.076 0.000 2.389 70 E HA 0.139 4.489 4.350 -0.000 0.000 0.199 70 E C 0.886 177.513 176.600 0.046 0.000 0.978 70 E CA 0.515 56.952 56.400 0.061 0.000 0.912 70 E CB 0.539 30.270 29.700 0.053 0.000 0.907 70 E HN 0.456 nan 8.360 nan 0.000 0.494 71 S N -1.068 114.659 115.700 0.045 0.000 2.685 71 S HA 0.323 4.793 4.470 -0.000 0.000 0.282 71 S C 0.546 175.167 174.600 0.034 0.000 1.159 71 S CA -0.829 57.393 58.200 0.036 0.000 0.833 71 S CB 1.049 64.273 63.200 0.041 0.000 1.151 71 S HN 0.033 nan 8.310 nan 0.000 0.485 72 L N 0.765 122.004 121.223 0.027 0.000 2.083 72 L HA -0.054 4.285 4.340 -0.000 0.000 0.209 72 L C 2.817 179.790 176.870 0.171 0.000 1.083 72 L CA 1.855 56.712 54.840 0.027 0.000 0.752 72 L CB -0.380 41.701 42.059 0.037 0.000 0.899 72 L HN 1.005 nan 8.230 nan 0.000 0.433 73 E N 0.022 120.307 120.200 0.141 0.000 2.051 73 E HA -0.317 4.033 4.350 -0.000 0.000 0.192 73 E C 2.033 178.720 176.600 0.146 0.000 0.991 73 E CA 1.666 58.152 56.400 0.143 0.000 0.799 73 E CB 0.005 29.752 29.700 0.077 0.000 0.748 73 E HN 0.445 nan 8.360 nan 0.000 0.449 74 E N -0.117 120.147 120.200 0.107 0.000 2.106 74 E HA -0.178 4.171 4.350 -0.000 0.000 0.192 74 E C 1.899 178.563 176.600 0.108 0.000 0.984 74 E CA 0.987 57.446 56.400 0.098 0.000 0.806 74 E CB 0.052 29.798 29.700 0.078 0.000 0.750 74 E HN 0.275 nan 8.360 nan 0.000 0.458 75 N N -0.382 118.380 118.700 0.103 0.000 2.188 75 N HA -0.146 4.594 4.740 -0.000 0.000 0.184 75 N C 1.549 177.088 175.510 0.048 0.000 1.018 75 N CA 0.926 54.035 53.050 0.099 0.000 0.858 75 N CB -0.182 38.393 38.487 0.148 0.000 0.989 75 N HN 0.268 nan 8.380 nan 0.000 0.426 76 Y N 1.356 121.723 120.300 0.111 0.000 2.263 76 Y HA -0.096 4.454 4.550 -0.000 0.000 0.292 76 Y C 2.617 178.520 175.900 0.005 0.000 1.130 76 Y CA 0.979 59.119 58.100 0.066 0.000 1.179 76 Y CB -0.205 38.302 38.460 0.079 0.000 0.998 76 Y HN 0.019 nan 8.280 nan 0.000 0.532 77 Q N 0.200 120.114 119.800 0.189 0.000 2.224 77 Q HA -0.087 4.253 4.340 -0.000 0.000 0.203 77 Q C 1.810 177.885 176.000 0.124 0.000 0.970 77 Q CA 1.344 57.227 55.803 0.133 0.000 0.865 77 Q CB -0.328 28.479 28.738 0.115 0.000 0.922 77 Q HN 0.525 nan 8.270 nan 0.000 0.445 78 L N -1.181 120.101 121.223 0.097 0.000 2.068 78 L HA -0.078 4.262 4.340 -0.000 0.000 0.204 78 L C 2.249 179.143 176.870 0.040 0.000 1.076 78 L CA 0.667 55.580 54.840 0.122 0.000 0.753 78 L CB -0.414 41.703 42.059 0.096 0.000 0.910 78 L HN 0.262 nan 8.230 nan 0.000 0.439 79 M N -0.012 119.513 119.600 -0.126 0.000 2.108 79 M HA -0.260 4.220 4.480 -0.000 0.000 0.261 79 M C 2.307 178.567 176.300 -0.066 0.000 1.066 79 M CA 1.736 56.913 55.300 -0.205 0.000 1.107 79 M CB -0.883 31.370 32.600 -0.579 0.000 1.356 79 M HN 0.207 nan 8.290 nan 0.000 0.406 80 K N 0.081 120.482 120.400 0.002 0.000 2.057 80 K HA -0.177 4.142 4.320 -0.000 0.000 0.206 80 K C 1.386 178.013 176.600 0.045 0.000 1.050 80 K CA 1.640 57.947 56.287 0.034 0.000 0.935 80 K CB 0.104 32.644 32.500 0.066 0.000 0.715 80 K HN 0.154 nan 8.250 nan 0.000 0.439 81 D N 0.119 120.584 120.400 0.107 0.000 2.077 81 D HA -0.147 4.493 4.640 -0.000 0.000 0.196 81 D C 1.584 177.946 176.300 0.105 0.000 0.986 81 D CA 0.949 55.066 54.000 0.195 0.000 0.829 81 D CB -0.395 40.630 40.800 0.374 0.000 0.983 81 D HN 0.128 nan 8.370 nan 0.000 0.453 82 F N 1.334 121.099 119.950 -0.308 0.000 2.091 82 F HA -0.227 4.300 4.527 -0.000 0.000 0.299 82 F C 2.125 177.640 175.800 -0.476 0.000 1.103 82 F CA 1.133 58.605 58.000 -0.880 0.000 1.228 82 F CB -0.424 37.955 39.000 -1.036 0.000 0.984 82 F HN -0.173 nan 8.300 nan 0.000 0.477 83 V N 0.610 120.316 119.914 -0.347 0.000 2.358 83 V HA -0.281 3.839 4.120 -0.000 0.000 0.246 83 V C 2.147 178.095 176.094 -0.243 0.000 1.047 83 V CA 2.003 64.103 62.300 -0.334 0.000 1.035 83 V CB -0.859 30.860 31.823 -0.173 0.000 0.658 83 V HN 0.345 nan 8.190 nan 0.000 0.452 84 N N 0.340 118.956 118.700 -0.140 0.000 2.244 84 N HA -0.134 4.606 4.740 -0.000 0.000 0.183 84 N C 1.493 176.957 175.510 -0.077 0.000 1.016 84 N CA 1.332 54.335 53.050 -0.078 0.000 0.866 84 N CB -0.363 38.111 38.487 -0.021 0.000 0.980 84 N HN 0.458 nan 8.380 nan 0.000 0.430 85 D N 0.804 121.147 120.400 -0.095 0.000 2.144 85 D HA -0.019 4.621 4.640 -0.000 0.000 0.199 85 D C 2.013 178.240 176.300 -0.120 0.000 0.984 85 D CA 0.462 54.435 54.000 -0.045 0.000 0.834 85 D CB -0.125 40.723 40.800 0.079 0.000 0.955 85 D HN 0.303 nan 8.370 nan 0.000 0.465 86 I N 0.176 120.591 120.570 -0.258 0.000 2.353 86 I HA -0.183 3.987 4.170 -0.000 0.000 0.248 86 I C 2.143 178.200 176.117 -0.100 0.000 1.119 86 I CA 0.596 61.771 61.300 -0.208 0.000 1.417 86 I CB -0.026 37.785 38.000 -0.314 0.000 1.078 86 I HN -0.032 nan 8.210 nan 0.000 0.421 87 L N 0.133 121.296 121.223 -0.100 0.000 2.131 87 L HA -0.118 4.222 4.340 -0.000 0.000 0.206 87 L C 2.795 179.649 176.870 -0.028 0.000 1.087 87 L CA 1.212 56.020 54.840 -0.053 0.000 0.767 87 L CB -0.648 41.378 42.059 -0.055 0.000 0.917 87 L HN 0.312 nan 8.230 nan 0.000 0.441 88 S N -0.750 114.933 115.700 -0.028 0.000 2.383 88 S HA -0.101 4.369 4.470 -0.000 0.000 0.229 88 S C 0.976 175.569 174.600 -0.011 0.000 1.030 88 S CA 0.835 59.028 58.200 -0.012 0.000 1.002 88 S CB -0.274 62.924 63.200 -0.003 0.000 0.829 88 S HN 0.171 nan 8.310 nan 0.000 0.467 89 K N 2.041 122.426 120.400 -0.026 0.000 2.159 89 K HA 0.256 4.576 4.320 -0.000 0.000 0.266 89 K C 0.991 177.588 176.600 -0.005 0.000 0.975 89 K CA -0.370 55.890 56.287 -0.044 0.000 0.865 89 K CB 1.593 34.028 32.500 -0.109 0.000 1.087 89 K HN 0.508 nan 8.250 nan 0.000 0.446 90 K N 1.511 121.940 120.400 0.049 0.000 2.211 90 K HA -0.113 4.207 4.320 -0.000 0.000 0.204 90 K C 0.308 177.062 176.600 0.257 0.000 1.047 90 K CA 1.184 57.557 56.287 0.144 0.000 0.935 90 K CB -0.360 32.249 32.500 0.182 0.000 0.728 90 K HN 0.493 nan 8.250 nan 0.000 0.452 91 F N -1.655 118.320 119.950 0.041 0.000 2.628 91 F HA 0.582 5.109 4.527 -0.000 0.000 0.309 91 F C -1.392 174.447 175.800 0.066 0.000 1.108 91 F CA -1.540 56.496 58.000 0.061 0.000 0.971 91 F CB 1.443 40.480 39.000 0.060 0.000 1.279 91 F HN -0.338 nan 8.300 nan 0.000 0.441 92 V N 1.778 121.750 119.914 0.097 0.000 2.547 92 V HA 0.567 4.687 4.120 -0.000 0.000 0.299 92 V C -0.337 175.816 176.094 0.098 0.000 1.040 92 V CA -0.552 61.752 62.300 0.006 0.000 0.913 92 V CB 2.132 33.974 31.823 0.032 0.000 0.992 92 V HN 0.940 nan 8.190 nan 0.000 0.449 93 T N 5.595 120.210 114.554 0.101 0.000 2.749 93 T HA 0.491 4.841 4.350 -0.000 0.000 0.287 93 T C -0.403 174.454 174.700 0.262 0.000 0.970 93 T CA -0.217 62.012 62.100 0.214 0.000 0.980 93 T CB 1.037 70.022 68.868 0.196 0.000 0.924 93 T HN 0.395 nan 8.240 nan 0.000 0.456 94 L N 2.726 124.087 121.223 0.229 0.000 2.418 94 L HA 0.496 4.836 4.340 -0.000 0.000 0.265 94 L C 0.250 177.359 176.870 0.397 0.000 1.143 94 L CA -0.105 54.875 54.840 0.234 0.000 0.809 94 L CB 0.826 42.968 42.059 0.138 0.000 1.124 94 L HN 0.668 nan 8.230 nan 0.000 0.456 95 E N 2.978 123.388 120.200 0.350 0.000 2.267 95 E HA 0.100 4.450 4.350 -0.000 0.000 0.248 95 E C -1.901 174.846 176.600 0.245 0.000 0.899 95 E CA -0.690 55.815 56.400 0.175 0.000 0.764 95 E CB 0.650 30.522 29.700 0.287 0.000 1.227 95 E HN 0.566 nan 8.360 nan 0.000 0.421 96 Y N 4.020 124.340 120.300 0.032 0.000 2.504 96 Y HA 0.238 4.788 4.550 -0.000 0.000 0.351 96 Y C -0.705 175.135 175.900 -0.100 0.000 0.988 96 Y CA -0.583 57.539 58.100 0.038 0.000 1.239 96 Y CB 0.738 39.077 38.460 -0.202 0.000 1.128 96 Y HN 0.545 nan 8.280 nan 0.000 0.525 97 Q N 4.246 124.027 119.800 -0.032 0.000 2.337 97 Q HA 0.657 4.996 4.340 -0.000 0.000 0.266 97 Q C -0.941 174.769 176.000 -0.484 0.000 1.023 97 Q CA -0.556 55.083 55.803 -0.273 0.000 0.829 97 Q CB 1.637 30.281 28.738 -0.158 0.000 1.306 97 Q HN 0.794 nan 8.270 nan 0.000 0.449 98 T N -1.153 112.961 114.554 -0.733 0.000 2.754 98 T HA 0.291 4.641 4.350 -0.000 0.000 0.296 98 T C 0.457 174.837 174.700 -0.533 0.000 1.205 98 T CA -0.748 60.907 62.100 -0.741 0.000 1.009 98 T CB 0.936 69.076 68.868 -1.215 0.000 1.368 98 T HN 0.605 nan 8.240 nan 0.000 0.509 99 E N 0.064 120.025 120.200 -0.398 0.000 2.118 99 E HA -0.105 4.245 4.350 -0.000 0.000 0.195 99 E C 1.840 178.299 176.600 -0.236 0.000 0.992 99 E CA 1.880 58.128 56.400 -0.253 0.000 0.804 99 E CB -0.508 29.081 29.700 -0.184 0.000 0.741 99 E HN 0.723 nan 8.360 nan 0.000 0.458 100 I N -2.047 118.337 120.570 -0.310 0.000 2.867 100 I HA 0.139 4.309 4.170 -0.000 0.000 0.265 100 I C 0.545 176.599 176.117 -0.104 0.000 1.162 100 I CA -0.151 61.047 61.300 -0.171 0.000 1.471 100 I CB 0.199 38.158 38.000 -0.069 0.000 1.123 100 I HN -0.113 nan 8.210 nan 0.000 0.440 101 F N 0.292 120.119 119.950 -0.205 0.000 2.629 101 F HA 0.667 5.194 4.527 -0.000 0.000 0.316 101 F C -0.621 175.018 175.800 -0.267 0.000 1.081 101 F CA -1.296 56.569 58.000 -0.224 0.000 0.954 101 F CB 1.246 40.077 39.000 -0.282 0.000 1.337 101 F HN -0.141 nan 8.300 nan 0.000 0.474 102 Q N 2.931 122.793 119.800 0.103 0.000 3.090 102 Q HA 0.532 4.872 4.340 -0.000 0.000 0.241 102 Q C -1.587 174.333 176.000 -0.133 0.000 0.958 102 Q CA -0.615 55.156 55.803 -0.054 0.000 0.715 102 Q CB 1.720 30.421 28.738 -0.062 0.000 1.298 102 Q HN 0.829 nan 8.270 nan 0.000 0.468 103 V N -0.219 119.600 119.914 -0.159 0.000 2.837 103 V HA 0.676 4.796 4.120 -0.000 0.000 0.310 103 V C -0.910 175.038 176.094 -0.244 0.000 1.059 103 V CA -0.523 61.684 62.300 -0.155 0.000 1.004 103 V CB 0.974 32.683 31.823 -0.191 0.000 1.045 103 V HN 0.454 nan 8.190 nan 0.000 0.465 104 Y N 0.497 120.846 120.300 0.082 0.000 2.512 104 Y HA 0.842 5.392 4.550 -0.000 0.000 0.348 104 Y C 0.277 176.167 175.900 -0.017 0.000 0.990 104 Y CA -0.389 57.670 58.100 -0.067 0.000 1.033 104 Y CB 2.314 40.403 38.460 -0.619 0.000 1.259 104 Y HN 1.049 nan 8.280 nan 0.000 0.461 105 A N 1.114 124.100 122.820 0.277 0.000 2.374 105 A HA 0.669 4.988 4.320 -0.000 0.000 0.317 105 A C -1.508 176.235 177.584 0.265 0.000 1.094 105 A CA -0.818 51.295 52.037 0.128 0.000 0.765 105 A CB 0.882 19.757 19.000 -0.209 0.000 1.268 105 A HN 0.671 nan 8.150 nan 0.000 0.438 106 D N 2.331 122.915 120.400 0.307 0.000 2.473 106 D HA 0.447 5.087 4.640 -0.000 0.000 0.226 106 D C -0.467 175.965 176.300 0.219 0.000 1.089 106 D CA 0.354 54.576 54.000 0.368 0.000 0.883 106 D CB 0.877 41.898 40.800 0.368 0.000 1.029 106 D HN 0.411 nan 8.370 nan 0.000 0.517 107 L N 0.946 122.281 121.223 0.185 0.000 2.360 107 L HA 0.751 5.091 4.340 -0.000 0.000 0.271 107 L C 0.405 177.441 176.870 0.277 0.000 1.057 107 L CA -0.950 53.974 54.840 0.140 0.000 0.803 107 L CB 1.470 43.439 42.059 -0.150 0.000 1.207 107 L HN 0.221 nan 8.230 nan 0.000 0.445 108 A N 2.572 125.583 122.820 0.318 0.000 2.356 108 A HA 0.479 4.799 4.320 -0.000 0.000 0.310 108 A C -0.775 176.986 177.584 0.295 0.000 1.075 108 A CA -0.564 51.640 52.037 0.279 0.000 0.746 108 A CB 1.438 20.540 19.000 0.170 0.000 1.221 108 A HN 0.591 nan 8.150 nan 0.000 0.443 109 L N 3.017 124.344 121.223 0.174 0.000 2.597 109 L HA 0.216 4.556 4.340 -0.000 0.000 0.271 109 L C 1.085 177.898 176.870 -0.094 0.000 1.157 109 L CA 0.901 55.693 54.840 -0.081 0.000 0.928 109 L CB 0.637 42.618 42.059 -0.130 0.000 1.216 109 L HN 0.932 nan 8.230 nan 0.000 0.481 110 A N 4.683 127.409 122.820 -0.157 0.000 1.901 110 A HA 0.062 4.382 4.320 -0.000 0.000 0.210 110 A C 0.345 177.857 177.584 -0.121 0.000 1.208 110 A CA 0.612 52.591 52.037 -0.097 0.000 0.644 110 A CB 0.112 19.076 19.000 -0.061 0.000 0.863 110 A HN 0.755 nan 8.150 nan 0.000 0.454 111 D N -2.407 117.883 120.400 -0.183 0.000 2.878 111 D HA 0.427 5.067 4.640 -0.000 0.000 0.211 111 D C -1.695 174.497 176.300 -0.180 0.000 1.271 111 D CA -0.164 53.750 54.000 -0.143 0.000 0.845 111 D CB 1.895 42.637 40.800 -0.096 0.000 1.679 111 D HN 0.196 nan 8.370 nan 0.000 0.536 112 V N 2.786 122.621 119.914 -0.132 0.000 2.789 112 V HA 0.820 4.940 4.120 -0.000 0.000 0.311 112 V C -0.670 175.398 176.094 -0.043 0.000 1.073 112 V CA -0.112 62.125 62.300 -0.105 0.000 0.921 112 V CB 2.029 33.779 31.823 -0.122 0.000 1.009 112 V HN 0.811 nan 8.190 nan 0.000 0.426 113 T N 3.045 117.594 114.554 -0.009 0.000 2.855 113 T HA 0.650 5.000 4.350 -0.000 0.000 0.281 113 T C -0.751 173.996 174.700 0.079 0.000 1.007 113 T CA -0.766 61.349 62.100 0.025 0.000 1.009 113 T CB 1.664 70.544 68.868 0.020 0.000 0.983 113 T HN 0.732 nan 8.240 nan 0.000 0.455 114 K N 2.125 122.588 120.400 0.104 0.000 2.545 114 K HA 0.540 4.859 4.320 -0.000 0.000 0.252 114 K C -0.746 175.946 176.600 0.153 0.000 0.948 114 K CA -0.504 55.908 56.287 0.207 0.000 0.827 114 K CB 1.434 34.066 32.500 0.220 0.000 1.128 114 K HN 1.005 nan 8.250 nan 0.000 0.429 115 T N -0.415 114.205 114.554 0.110 0.000 2.907 115 T HA 0.355 4.705 4.350 -0.000 0.000 0.290 115 T C 0.262 174.747 174.700 -0.359 0.000 1.066 115 T CA -0.870 61.185 62.100 -0.076 0.000 1.012 115 T CB 1.577 70.380 68.868 -0.107 0.000 1.184 115 T HN 0.534 nan 8.240 nan 0.000 0.522 116 E N 0.016 119.947 120.200 -0.448 0.000 2.394 116 E HA 0.224 4.574 4.350 -0.000 0.000 0.191 116 E C 0.612 176.623 176.600 -0.981 0.000 1.044 116 E CA -0.476 55.419 56.400 -0.842 0.000 0.939 116 E CB -0.019 29.514 29.700 -0.279 0.000 1.089 116 E HN 0.804 nan 8.360 nan 0.000 0.456 117 G N 1.194 109.508 108.800 -0.809 0.000 2.977 117 G HA2 0.171 4.131 3.960 -0.000 0.000 0.306 117 G HA3 0.171 4.131 3.960 -0.000 0.000 0.306 117 G C -0.679 173.889 174.900 -0.554 0.000 0.885 117 G CA -0.306 44.485 45.100 -0.514 0.000 1.649 117 G HN 0.131 nan 8.290 nan 0.000 0.514 118 Y N 1.104 121.264 120.300 -0.233 0.000 2.313 118 Y HA 0.393 4.942 4.550 -0.000 0.000 0.332 118 Y C 1.620 177.422 175.900 -0.163 0.000 1.071 118 Y CA -0.444 57.492 58.100 -0.275 0.000 1.169 118 Y CB 2.022 40.291 38.460 -0.318 0.000 1.192 118 Y HN 0.381 nan 8.280 nan 0.000 0.487 119 G N 2.843 111.646 108.800 0.005 0.000 2.496 119 G HA2 0.025 3.985 3.960 -0.000 0.000 0.214 119 G HA3 0.025 3.985 3.960 -0.000 0.000 0.214 119 G C -0.151 174.749 174.900 -0.000 0.000 1.234 119 G CA 0.281 45.373 45.100 -0.013 0.000 0.807 119 G HN 0.488 nan 8.290 nan 0.000 0.543 120 K N -0.132 120.269 120.400 0.001 0.000 2.565 120 K HA 0.218 4.537 4.320 -0.000 0.000 0.251 120 K C -0.865 175.737 176.600 0.002 0.000 0.956 120 K CA -0.725 55.566 56.287 0.007 0.000 0.809 120 K CB 1.756 34.264 32.500 0.014 0.000 1.267 120 K HN 0.184 nan 8.250 nan 0.000 0.438 121 N N 1.033 119.734 118.700 0.001 0.000 2.725 121 N HA -0.192 4.547 4.740 -0.000 0.000 0.249 121 N C 0.335 175.819 175.510 -0.043 0.000 1.103 121 N CA 1.418 54.465 53.050 -0.005 0.000 0.707 121 N CB -1.039 37.458 38.487 0.016 0.000 1.043 121 N HN 1.149 nan 8.380 nan 0.000 0.553 122 G N -0.911 107.837 108.800 -0.086 0.000 2.198 122 G HA2 -0.336 3.624 3.960 -0.000 0.000 0.257 122 G HA3 -0.336 3.624 3.960 -0.000 0.000 0.257 122 G C 0.310 175.070 174.900 -0.232 0.000 1.042 122 G CA 0.676 45.619 45.100 -0.262 0.000 0.791 122 G HN 0.530 nan 8.290 nan 0.000 0.502 123 T N -0.441 114.072 114.554 -0.069 0.000 2.906 123 T HA 0.403 4.753 4.350 -0.000 0.000 0.320 123 T C 0.078 174.785 174.700 0.011 0.000 1.088 123 T CA 0.718 62.807 62.100 -0.018 0.000 1.120 123 T CB 0.205 69.045 68.868 -0.046 0.000 1.000 123 T HN 0.250 nan 8.240 nan 0.000 0.550 124 F N 1.319 121.242 119.950 -0.045 0.000 2.507 124 F HA 0.470 4.997 4.527 -0.000 0.000 0.325 124 F C 0.374 176.150 175.800 -0.039 0.000 1.116 124 F CA -0.658 57.345 58.000 0.006 0.000 0.930 124 F CB 2.136 41.137 39.000 0.003 0.000 1.146 124 F HN 0.386 nan 8.300 nan 0.000 0.447 125 S N 3.832 119.625 115.700 0.154 0.000 2.745 125 S HA 0.518 4.988 4.470 -0.000 0.000 0.283 125 S C -1.189 173.479 174.600 0.114 0.000 1.170 125 S CA -0.513 57.746 58.200 0.097 0.000 1.119 125 S CB 0.117 63.332 63.200 0.026 0.000 1.035 125 S HN 0.565 nan 8.310 nan 0.000 0.483 126 E N 2.729 123.014 120.200 0.142 0.000 2.367 126 E HA 0.402 4.751 4.350 -0.000 0.000 0.273 126 E C -1.127 175.526 176.600 0.088 0.000 0.903 126 E CA -0.860 55.610 56.400 0.118 0.000 0.764 126 E CB 1.673 31.466 29.700 0.155 0.000 1.252 126 E HN 0.492 nan 8.360 nan 0.000 0.446 127 K N 1.230 121.658 120.400 0.047 0.000 2.211 127 K HA 0.520 4.839 4.320 -0.000 0.000 0.275 127 K C -0.277 176.309 176.600 -0.023 0.000 1.024 127 K CA -0.427 55.870 56.287 0.018 0.000 0.887 127 K CB 1.405 33.905 32.500 -0.001 0.000 1.084 127 K HN 0.394 nan 8.250 nan 0.000 0.463 128 I N 2.548 123.086 120.570 -0.053 0.000 2.389 128 I HA 0.228 4.398 4.170 -0.000 0.000 0.288 128 I C -0.933 175.060 176.117 -0.207 0.000 0.999 128 I CA -0.180 61.024 61.300 -0.160 0.000 1.129 128 I CB 1.427 39.343 38.000 -0.139 0.000 1.288 128 I HN 0.526 nan 8.210 nan 0.000 0.444 129 T N 7.108 121.493 114.554 -0.282 0.000 2.859 129 T HA 0.550 4.900 4.350 -0.000 0.000 0.281 129 T C -0.791 173.710 174.700 -0.333 0.000 1.005 129 T CA -0.191 61.792 62.100 -0.195 0.000 1.025 129 T CB 0.959 69.756 68.868 -0.119 0.000 0.977 129 T HN 0.258 nan 8.240 nan 0.000 0.458 130 F N 0.879 120.822 119.950 -0.012 0.000 2.563 130 F HA 0.397 4.924 4.527 -0.000 0.000 0.316 130 F C 0.285 176.081 175.800 -0.005 0.000 1.076 130 F CA -1.071 56.937 58.000 0.013 0.000 0.921 130 F CB 1.807 40.845 39.000 0.063 0.000 1.209 130 F HN 0.395 nan 8.300 nan 0.000 0.462 131 D N 2.909 123.434 120.400 0.209 0.000 2.177 131 D HA 0.329 4.969 4.640 -0.000 0.000 0.247 131 D C -0.237 176.124 176.300 0.101 0.000 1.063 131 D CA -0.125 53.940 54.000 0.107 0.000 0.867 131 D CB 1.868 42.710 40.800 0.070 0.000 1.168 131 D HN 0.144 nan 8.370 nan 0.000 0.445 132 I N 3.581 124.173 120.570 0.037 0.000 2.352 132 I HA 0.124 4.294 4.170 -0.000 0.000 0.290 132 I C 1.454 177.571 176.117 -0.001 0.000 1.036 132 I CA -0.049 61.249 61.300 -0.003 0.000 1.336 132 I CB 0.959 38.921 38.000 -0.063 0.000 1.407 132 I HN 0.339 nan 8.210 nan 0.000 0.497 133 I N 4.234 124.810 120.570 0.009 0.000 2.594 133 I HA 0.005 4.175 4.170 -0.000 0.000 0.237 133 I C 0.648 176.762 176.117 -0.006 0.000 1.071 133 I CA 1.029 62.322 61.300 -0.011 0.000 1.427 133 I CB 0.096 38.067 38.000 -0.048 0.000 1.218 133 I HN 0.495 nan 8.210 nan 0.000 0.444 134 T N 2.192 116.770 114.554 0.039 0.000 2.841 134 T HA 0.303 4.653 4.350 -0.000 0.000 0.285 134 T C -0.550 174.172 174.700 0.036 0.000 0.991 134 T CA -0.617 61.523 62.100 0.068 0.000 0.966 134 T CB 1.937 70.922 68.868 0.196 0.000 0.962 134 T HN 0.012 nan 8.240 nan 0.000 0.438 135 K N 2.622 122.967 120.400 -0.093 0.000 2.235 135 K HA 0.339 4.659 4.320 -0.000 0.000 0.266 135 K C -0.963 175.516 176.600 -0.201 0.000 0.980 135 K CA -0.750 55.325 56.287 -0.354 0.000 0.849 135 K CB 0.785 32.966 32.500 -0.531 0.000 1.098 135 K HN 0.796 nan 8.250 nan 0.000 0.445 136 W N 3.585 124.963 121.300 0.130 0.000 3.118 136 W HA -0.277 4.383 4.660 -0.000 0.000 0.444 136 W C -0.717 175.911 176.519 0.182 0.000 1.843 136 W CA -0.028 57.369 57.345 0.087 0.000 0.467 136 W CB -1.569 27.880 29.460 -0.017 0.000 2.860 136 W HN 0.531 nan 8.180 nan 0.000 0.433 137 Y N 0.786 121.366 120.300 0.467 0.000 2.442 137 Y HA 0.762 5.311 4.550 -0.000 0.000 0.344 137 Y C 0.089 176.293 175.900 0.506 0.000 0.976 137 Y CA -1.518 56.838 58.100 0.427 0.000 1.040 137 Y CB 0.975 39.753 38.460 0.531 0.000 1.228 137 Y HN 0.258 nan 8.280 nan 0.000 0.451 138 T N 0.932 115.815 114.554 0.550 0.000 2.869 138 T HA 0.298 4.648 4.350 -0.000 0.000 0.295 138 T C -1.246 173.815 174.700 0.601 0.000 0.987 138 T CA -0.227 62.156 62.100 0.472 0.000 1.109 138 T CB 0.599 69.652 68.868 0.308 0.000 0.932 138 T HN 0.748 nan 8.240 nan 0.000 0.518 139 Y N 1.951 122.509 120.300 0.430 0.000 2.388 139 Y HA 0.470 5.020 4.550 -0.000 0.000 0.328 139 Y C -0.111 175.924 175.900 0.225 0.000 0.963 139 Y CA -0.722 57.544 58.100 0.276 0.000 1.240 139 Y CB 0.870 39.310 38.460 -0.032 0.000 1.118 139 Y HN 0.838 nan 8.280 nan 0.000 0.484 140 E N 3.014 123.198 120.200 -0.027 0.000 2.369 140 E HA 0.211 4.560 4.350 -0.000 0.000 0.270 140 E C -1.418 175.148 176.600 -0.058 0.000 0.909 140 E CA -1.479 54.937 56.400 0.026 0.000 0.775 140 E CB 1.752 31.509 29.700 0.095 0.000 1.270 140 E HN 0.431 nan 8.360 nan 0.000 0.445 141 N N 1.887 120.604 118.700 0.029 0.000 2.408 141 N HA 0.167 4.907 4.740 -0.000 0.000 0.257 141 N C -1.250 174.325 175.510 0.109 0.000 1.064 141 N CA -0.141 52.949 53.050 0.065 0.000 0.952 141 N CB 0.482 39.019 38.487 0.084 0.000 1.093 141 N HN 0.374 nan 8.380 nan 0.000 0.490 142 L N 3.624 124.957 121.223 0.183 0.000 2.265 142 L HA 0.473 4.813 4.340 -0.000 0.000 0.288 142 L C -0.713 176.387 176.870 0.384 0.000 1.058 142 L CA -0.073 54.916 54.840 0.248 0.000 0.809 142 L CB 0.559 42.780 42.059 0.269 0.000 1.179 142 L HN 0.542 nan 8.230 nan 0.000 0.429 143 T N 3.728 118.384 114.554 0.169 0.000 2.907 143 T HA 0.409 4.759 4.350 -0.000 0.000 0.292 143 T C -0.315 174.103 174.700 -0.470 0.000 1.043 143 T CA -0.457 61.592 62.100 -0.085 0.000 1.003 143 T CB 1.448 70.217 68.868 -0.165 0.000 1.084 143 T HN 0.396 nan 8.240 nan 0.000 0.483 144 F N 0.275 119.485 119.950 -1.233 0.000 2.485 144 F HA 0.635 5.162 4.527 -0.000 0.000 0.327 144 F C -0.282 175.189 175.800 -0.549 0.000 1.203 144 F CA -0.717 56.549 58.000 -1.224 0.000 1.295 144 F CB 0.168 38.150 39.000 -1.698 0.000 1.191 144 F HN 0.273 nan 8.300 nan 0.000 0.588 145 D N 0.809 120.990 120.400 -0.365 0.000 2.350 145 D HA 0.360 5.000 4.640 -0.000 0.000 0.245 145 D C -1.059 175.175 176.300 -0.109 0.000 1.036 145 D CA -0.654 53.169 54.000 -0.295 0.000 0.848 145 D CB 2.005 42.702 40.800 -0.171 0.000 1.307 145 D HN 0.429 nan 8.370 nan 0.000 0.469 146 K N 0.872 121.197 120.400 -0.126 0.000 2.123 146 K HA 0.505 4.825 4.320 -0.000 0.000 0.259 146 K C -0.842 175.741 176.600 -0.029 0.000 0.960 146 K CA -0.598 55.683 56.287 -0.010 0.000 0.872 146 K CB 0.916 33.418 32.500 0.004 0.000 1.079 146 K HN 0.274 nan 8.250 nan 0.000 0.440 147 I N 3.537 124.101 120.570 -0.010 0.000 2.378 147 I HA 0.328 4.498 4.170 -0.000 0.000 0.291 147 I C -0.307 175.797 176.117 -0.022 0.000 0.992 147 I CA -0.534 60.752 61.300 -0.023 0.000 1.154 147 I CB 1.312 39.296 38.000 -0.027 0.000 1.315 147 I HN 0.589 nan 8.210 nan 0.000 0.448 148 Q N 3.809 123.593 119.800 -0.026 0.000 2.309 148 Q HA 0.383 4.723 4.340 -0.000 0.000 0.264 148 Q C -0.531 175.453 176.000 -0.027 0.000 1.008 148 Q CA -0.991 54.801 55.803 -0.019 0.000 0.853 148 Q CB 2.218 30.948 28.738 -0.013 0.000 1.314 148 Q HN 0.396 nan 8.270 nan 0.000 0.448 149 N N 0.764 119.451 118.700 -0.022 0.000 2.483 149 N HA 0.094 4.834 4.740 -0.000 0.000 0.264 149 N C -0.165 175.353 175.510 0.013 0.000 1.197 149 N CA 0.267 53.295 53.050 -0.036 0.000 0.927 149 N CB 0.870 39.359 38.487 0.004 0.000 1.065 149 N HN 0.697 nan 8.380 nan 0.000 0.461 150 G N 1.565 110.367 108.800 0.003 0.000 2.527 150 G HA2 0.104 4.064 3.960 -0.000 0.000 0.248 150 G HA3 0.104 4.064 3.960 -0.000 0.000 0.248 150 G C -0.003 174.970 174.900 0.121 0.000 1.231 150 G CA -0.421 44.708 45.100 0.047 0.000 0.838 150 G HN 0.462 nan 8.290 nan 0.000 0.570 151 K N -0.146 120.308 120.400 0.089 0.000 2.355 151 K HA 0.237 4.557 4.320 -0.000 0.000 0.270 151 K C -0.073 176.585 176.600 0.096 0.000 1.003 151 K CA -0.376 55.964 56.287 0.087 0.000 0.957 151 K CB 1.327 33.854 32.500 0.045 0.000 0.939 151 K HN 0.175 nan 8.250 nan 0.000 0.482 152 V N 4.556 124.506 119.914 0.060 0.000 2.461 152 V HA 0.261 4.381 4.120 -0.000 0.000 0.275 152 V C 0.120 176.212 176.094 -0.003 0.000 1.047 152 V CA -0.372 61.935 62.300 0.012 0.000 0.955 152 V CB 0.259 32.027 31.823 -0.091 0.000 0.988 152 V HN 0.534 nan 8.190 nan 0.000 0.471 153 I N 3.396 123.964 120.570 -0.003 0.000 2.545 153 I HA 0.640 4.810 4.170 -0.000 0.000 0.292 153 I C 0.447 176.552 176.117 -0.019 0.000 1.040 153 I CA -0.755 60.541 61.300 -0.007 0.000 1.068 153 I CB 1.940 39.942 38.000 0.003 0.000 1.251 153 I HN 0.642 nan 8.210 nan 0.000 0.424 154 A N 4.106 126.915 122.820 -0.019 0.000 2.451 154 A HA 0.527 4.847 4.320 -0.000 0.000 0.266 154 A C 1.202 178.778 177.584 -0.014 0.000 1.119 154 A CA 0.766 52.791 52.037 -0.020 0.000 0.786 154 A CB -0.428 18.564 19.000 -0.014 0.000 1.061 154 A HN 1.284 nan 8.150 nan 0.000 0.503 155 G N 1.801 110.591 108.800 -0.017 0.000 2.336 155 G HA2 -0.313 3.647 3.960 -0.000 0.000 0.233 155 G HA3 -0.313 3.647 3.960 -0.000 0.000 0.233 155 G C 1.087 175.984 174.900 -0.004 0.000 1.053 155 G CA 0.749 45.846 45.100 -0.006 0.000 0.625 155 G HN 0.590 nan 8.290 nan 0.000 0.511 156 M N 0.743 120.337 119.600 -0.010 0.000 2.394 156 M HA 0.192 4.671 4.480 -0.000 0.000 0.266 156 M C 1.090 177.381 176.300 -0.016 0.000 1.098 156 M CA 0.941 56.236 55.300 -0.007 0.000 1.149 156 M CB 0.130 32.728 32.600 -0.003 0.000 1.369 156 M HN 0.234 nan 8.290 nan 0.000 0.450 157 S N 0.640 116.321 115.700 -0.033 0.000 2.687 157 S HA 0.236 4.706 4.470 -0.000 0.000 0.283 157 S C 0.015 174.519 174.600 -0.160 0.000 1.170 157 S CA -0.705 57.465 58.200 -0.051 0.000 1.008 157 S CB 1.664 64.852 63.200 -0.020 0.000 1.026 157 S HN 0.131 nan 8.310 nan 0.000 0.541 158 K N 2.292 122.547 120.400 -0.241 0.000 2.220 158 K HA 0.382 4.702 4.320 -0.000 0.000 0.283 158 K C -0.922 175.393 176.600 -0.475 0.000 1.098 158 K CA -0.062 55.881 56.287 -0.574 0.000 0.928 158 K CB -0.726 31.319 32.500 -0.760 0.000 1.214 158 K HN 0.557 nan 8.250 nan 0.000 0.442 159 I N 0.261 120.534 120.570 -0.495 0.000 2.913 159 I HA 0.311 4.481 4.170 -0.000 0.000 0.302 159 I C -1.477 174.424 176.117 -0.361 0.000 1.246 159 I CA -1.243 59.851 61.300 -0.344 0.000 1.010 159 I CB 1.393 39.290 38.000 -0.172 0.000 1.259 159 I HN 0.196 nan 8.210 nan 0.000 0.434 160 Y N 3.130 123.412 120.300 -0.030 0.000 2.700 160 Y HA 0.757 5.307 4.550 -0.000 0.000 0.333 160 Y C 0.786 176.685 175.900 -0.002 0.000 1.036 160 Y CA -0.323 57.791 58.100 0.023 0.000 1.287 160 Y CB 1.214 39.693 38.460 0.032 0.000 1.132 160 Y HN 0.849 nan 8.280 nan 0.000 0.510 161 G N 0.102 108.957 108.800 0.091 0.000 3.175 161 G HA2 0.612 4.572 3.960 -0.000 0.000 0.255 161 G HA3 0.612 4.572 3.960 -0.000 0.000 0.255 161 G C 0.390 175.315 174.900 0.042 0.000 1.352 161 G CA -0.333 44.796 45.100 0.048 0.000 1.037 161 G HN 0.896 nan 8.290 nan 0.000 0.556 162 G N -0.743 108.071 108.800 0.022 0.000 2.583 162 G HA2 -0.020 3.939 3.960 -0.000 0.000 0.292 162 G HA3 -0.020 3.939 3.960 -0.000 0.000 0.292 162 G C 0.760 175.672 174.900 0.019 0.000 1.203 162 G CA 1.349 46.459 45.100 0.017 0.000 0.987 162 G HN 2.103 nan 8.290 nan 0.000 0.554 163 T N -0.208 114.357 114.554 0.018 0.000 2.902 163 T HA 0.604 4.954 4.350 -0.000 0.000 0.301 163 T C 0.712 175.424 174.700 0.020 0.000 1.012 163 T CA 0.667 62.776 62.100 0.015 0.000 1.151 163 T CB 1.177 70.052 68.868 0.011 0.000 0.946 163 T HN 2.179 nan 8.240 nan 0.000 0.542 164 A N 4.863 127.691 122.820 0.014 0.000 2.498 164 A HA 0.458 4.777 4.320 -0.000 0.000 0.239 164 A C -0.848 176.740 177.584 0.008 0.000 1.068 164 A CA -1.165 50.878 52.037 0.011 0.000 0.766 164 A CB -0.554 18.448 19.000 0.003 0.000 1.003 164 A HN 0.861 nan 8.150 nan 0.000 0.497 165 P HA 0.419 nan 4.420 nan 0.000 0.206 165 P C 0.225 177.539 177.300 0.023 0.000 1.854 165 P CA 0.610 63.707 63.100 -0.005 0.000 0.969 165 P CB -0.272 31.408 31.700 -0.033 0.000 1.843 166 G N 1.675 110.517 108.800 0.071 0.000 2.764 166 G HA2 -0.127 3.832 3.960 -0.000 0.000 0.686 166 G HA3 -0.127 3.832 3.960 -0.000 0.000 0.686 166 G C -0.893 174.128 174.900 0.202 0.000 1.258 166 G CA -0.680 44.517 45.100 0.161 0.000 0.846 166 G HN 0.825 nan 8.290 nan 0.000 0.596 167 N N -0.313 118.485 118.700 0.163 0.000 2.397 167 N HA 0.664 5.404 4.740 -0.000 0.000 0.291 167 N C -0.761 174.787 175.510 0.063 0.000 1.065 167 N CA -1.074 52.039 53.050 0.104 0.000 0.884 167 N CB 1.678 40.188 38.487 0.038 0.000 1.551 167 N HN 1.346 nan 8.380 nan 0.000 0.487 168 Y N 0.063 120.300 120.300 -0.105 0.000 2.341 168 Y HA 0.598 5.148 4.550 -0.000 0.000 0.338 168 Y C -1.082 174.721 175.900 -0.163 0.000 0.965 168 Y CA -1.016 56.944 58.100 -0.233 0.000 1.108 168 Y CB 1.564 39.724 38.460 -0.500 0.000 1.180 168 Y HN 0.285 nan 8.280 nan 0.000 0.458 169 K N 4.581 124.950 120.400 -0.052 0.000 2.159 169 K HA 0.261 4.580 4.320 -0.000 0.000 0.266 169 K C -1.573 175.040 176.600 0.023 0.000 0.975 169 K CA -0.862 55.406 56.287 -0.031 0.000 0.865 169 K CB 1.597 34.106 32.500 0.016 0.000 1.087 169 K HN 0.754 nan 8.250 nan 0.000 0.446 170 Y N 2.700 123.028 120.300 0.048 0.000 2.539 170 Y HA 0.173 4.723 4.550 -0.000 0.000 0.352 170 Y C 0.516 176.450 175.900 0.055 0.000 1.004 170 Y CA -0.226 57.938 58.100 0.105 0.000 1.278 170 Y CB 0.074 38.585 38.460 0.084 0.000 1.136 170 Y HN 0.353 nan 8.280 nan 0.000 0.528 171 I N 2.007 122.673 120.570 0.160 0.000 3.205 171 I HA 0.425 4.595 4.170 -0.000 0.000 0.310 171 I C -0.390 175.777 176.117 0.083 0.000 1.089 171 I CA -1.545 59.813 61.300 0.096 0.000 1.023 171 I CB 1.137 39.171 38.000 0.056 0.000 1.269 171 I HN 0.172 nan 8.210 nan 0.000 0.512 172 K N 1.235 121.667 120.400 0.052 0.000 2.300 172 K HA 0.541 4.860 4.320 -0.000 0.000 0.264 172 K C 0.226 176.840 176.600 0.023 0.000 1.083 172 K CA 0.554 56.864 56.287 0.038 0.000 0.958 172 K CB 0.284 32.802 32.500 0.030 0.000 1.318 172 K HN 0.776 nan 8.250 nan 0.000 0.448 173 G N 1.835 110.644 108.800 0.015 0.000 2.490 173 G HA2 -0.396 3.564 3.960 -0.000 0.000 0.214 173 G HA3 -0.396 3.564 3.960 -0.000 0.000 0.214 173 G C 1.063 175.961 174.900 -0.004 0.000 1.151 173 G CA 0.514 45.615 45.100 0.003 0.000 0.684 173 G HN 0.616 nan 8.290 nan 0.000 0.518 174 T N -0.683 113.873 114.554 0.003 0.000 2.937 174 T HA 0.329 4.678 4.350 -0.000 0.000 0.260 174 T C 1.982 176.678 174.700 -0.006 0.000 1.051 174 T CA 1.706 63.805 62.100 -0.000 0.000 1.141 174 T CB -0.217 68.654 68.868 0.006 0.000 0.879 174 T HN 1.748 nan 8.240 nan 0.000 0.459 175 S N 1.871 117.575 115.700 0.008 0.000 4.092 175 S HA -0.278 4.192 4.470 -0.000 0.000 0.538 175 S C 0.149 174.761 174.600 0.020 0.000 0.930 175 S CA 1.744 59.954 58.200 0.016 0.000 3.400 175 S CB -1.422 61.774 63.200 -0.006 0.000 2.347 175 S HN 1.053 nan 8.310 nan 0.000 0.539 176 Y N 0.916 121.115 120.300 -0.169 0.000 2.338 176 Y HA 0.690 5.240 4.550 -0.000 0.000 0.333 176 Y C -0.337 175.390 175.900 -0.288 0.000 0.968 176 Y CA -0.179 57.761 58.100 -0.266 0.000 1.123 176 Y CB 1.524 39.738 38.460 -0.411 0.000 1.165 176 Y HN 0.549 nan 8.280 nan 0.000 0.452 177 T N 1.587 116.061 114.554 -0.132 0.000 2.812 177 T HA 0.447 4.797 4.350 -0.000 0.000 0.282 177 T C -0.928 173.739 174.700 -0.055 0.000 0.990 177 T CA -0.688 61.335 62.100 -0.129 0.000 0.960 177 T CB 0.351 69.192 68.868 -0.045 0.000 0.948 177 T HN 0.570 nan 8.240 nan 0.000 0.438 178 Y N 3.150 123.478 120.300 0.046 0.000 2.712 178 Y HA 0.109 4.659 4.550 -0.000 0.000 0.333 178 Y C 1.765 177.696 175.900 0.051 0.000 1.225 178 Y CA -0.367 57.773 58.100 0.067 0.000 1.499 178 Y CB 0.118 38.586 38.460 0.014 0.000 1.288 178 Y HN 0.861 nan 8.280 nan 0.000 0.575 179 Y N 1.531 121.900 120.300 0.116 0.000 2.114 179 Y HA 0.239 4.789 4.550 -0.000 0.000 0.284 179 Y C 1.159 177.092 175.900 0.055 0.000 1.143 179 Y CA 0.827 58.960 58.100 0.056 0.000 1.135 179 Y CB -0.426 38.049 38.460 0.026 0.000 0.980 179 Y HN 0.575 nan 8.280 nan 0.000 0.499 180 G N -0.659 107.533 108.800 -1.013 0.000 2.510 180 G HA2 0.423 4.383 3.960 -0.000 0.000 0.277 180 G HA3 0.423 4.383 3.960 -0.000 0.000 0.277 180 G C -1.834 172.624 174.900 -0.736 0.000 1.223 180 G CA -0.877 43.774 45.100 -0.749 0.000 0.887 180 G HN 0.182 nan 8.290 nan 0.000 0.485 181 E N 0.230 120.153 120.200 -0.462 0.000 2.266 181 E HA 0.493 4.842 4.350 -0.000 0.000 0.268 181 E C -0.356 176.161 176.600 -0.139 0.000 0.879 181 E CA -0.665 55.579 56.400 -0.259 0.000 0.762 181 E CB 2.136 31.738 29.700 -0.164 0.000 1.199 181 E HN 0.631 nan 8.360 nan 0.000 0.422 182 S N 1.662 117.340 115.700 -0.036 0.000 2.537 182 S HA 0.038 4.508 4.470 -0.000 0.000 0.286 182 S C 0.310 174.911 174.600 0.002 0.000 1.299 182 S CA -0.230 57.990 58.200 0.032 0.000 1.067 182 S CB 0.498 63.730 63.200 0.054 0.000 0.864 182 S HN 0.754 nan 8.310 nan 0.000 0.494 183 D N 0.999 121.407 120.400 0.013 0.000 2.705 183 D HA -0.194 4.445 4.640 -0.000 0.000 0.240 183 D C 0.062 176.353 176.300 -0.014 0.000 1.137 183 D CA 0.761 54.763 54.000 0.002 0.000 0.677 183 D CB -1.486 39.315 40.800 0.002 0.000 1.049 183 D HN 0.736 nan 8.370 nan 0.000 0.427 184 I N -0.272 120.284 120.570 -0.023 0.000 3.334 184 I HA -0.111 4.059 4.170 -0.000 0.000 0.282 184 I C 1.572 177.678 176.117 -0.018 0.000 1.313 184 I CA 0.745 62.023 61.300 -0.036 0.000 1.396 184 I CB 0.051 38.015 38.000 -0.059 0.000 1.054 184 I HN 0.182 nan 8.210 nan 0.000 0.495 185 D N 0.725 121.122 120.400 -0.006 0.000 2.347 185 D HA -0.156 4.484 4.640 -0.000 0.000 0.215 185 D C 2.300 178.597 176.300 -0.006 0.000 0.976 185 D CA 0.634 54.635 54.000 0.002 0.000 0.884 185 D CB 0.174 40.978 40.800 0.006 0.000 0.915 185 D HN 0.420 nan 8.370 nan 0.000 0.526 186 R N -0.375 120.118 120.500 -0.012 0.000 2.119 186 R HA -0.004 4.336 4.340 -0.000 0.000 0.222 186 R C 0.221 176.511 176.300 -0.018 0.000 1.088 186 R CA 0.236 56.325 56.100 -0.017 0.000 0.984 186 R CB -0.272 30.018 30.300 -0.017 0.000 0.884 186 R HN 0.073 nan 8.270 nan 0.000 0.447 187 L N 3.373 124.588 121.223 -0.014 0.000 2.361 187 L HA 0.189 4.529 4.340 -0.000 0.000 0.278 187 L C -0.234 176.639 176.870 0.004 0.000 1.113 187 L CA 0.400 55.234 54.840 -0.010 0.000 0.849 187 L CB 0.921 42.969 42.059 -0.018 0.000 1.155 187 L HN 0.339 nan 8.230 nan 0.000 0.452 188 S N 4.219 119.924 115.700 0.008 0.000 2.619 188 S HA 0.639 5.109 4.470 -0.000 0.000 0.280 188 S C -0.623 173.992 174.600 0.025 0.000 1.150 188 S CA -1.046 57.169 58.200 0.025 0.000 0.978 188 S CB 2.392 65.563 63.200 -0.049 0.000 1.041 188 S HN 0.647 nan 8.310 nan 0.000 0.485 189 R N 2.266 122.773 120.500 0.013 0.000 2.387 189 R HA 0.482 4.822 4.340 -0.000 0.000 0.314 189 R C -1.773 174.530 176.300 0.005 0.000 0.958 189 R CA -0.666 55.454 56.100 0.034 0.000 0.846 189 R CB 0.816 31.128 30.300 0.021 0.000 1.147 189 R HN 0.767 nan 8.270 nan 0.000 0.447 190 W N 4.343 125.653 121.300 0.017 0.000 2.360 190 W HA 0.199 4.859 4.660 -0.000 0.000 0.344 190 W C -0.152 176.351 176.519 -0.028 0.000 1.025 190 W CA -0.311 57.031 57.345 -0.005 0.000 1.480 190 W CB 0.910 30.309 29.460 -0.101 0.000 1.350 190 W HN 0.404 nan 8.180 nan 0.000 0.382 191 D N 3.271 123.755 120.400 0.140 0.000 2.264 191 D HA 0.302 4.942 4.640 -0.000 0.000 0.250 191 D C -0.646 175.713 176.300 0.097 0.000 1.113 191 D CA -0.222 53.834 54.000 0.093 0.000 0.871 191 D CB 1.021 41.846 40.800 0.041 0.000 1.167 191 D HN 0.226 nan 8.370 nan 0.000 0.447 192 I N 4.132 124.757 120.570 0.091 0.000 2.390 192 I HA 0.198 4.368 4.170 -0.000 0.000 0.283 192 I C 1.380 177.538 176.117 0.069 0.000 1.016 192 I CA -0.410 60.939 61.300 0.082 0.000 1.151 192 I CB 1.587 39.645 38.000 0.097 0.000 1.293 192 I HN 0.176 nan 8.210 nan 0.000 0.458 193 K N 3.536 123.971 120.400 0.059 0.000 2.276 193 K HA 0.226 4.546 4.320 -0.000 0.000 0.198 193 K C 0.185 176.815 176.600 0.049 0.000 1.052 193 K CA 0.466 56.782 56.287 0.050 0.000 0.984 193 K CB 0.576 33.101 32.500 0.042 0.000 0.836 193 K HN 0.491 nan 8.250 nan 0.000 0.490 194 E N 1.049 121.282 120.200 0.056 0.000 2.336 194 E HA 0.111 4.461 4.350 -0.000 0.000 0.267 194 E C -1.149 175.487 176.600 0.060 0.000 0.906 194 E CA -0.481 55.953 56.400 0.056 0.000 0.781 194 E CB 1.897 31.635 29.700 0.064 0.000 1.261 194 E HN 0.071 nan 8.360 nan 0.000 0.436 195 E N 2.128 122.359 120.200 0.053 0.000 2.415 195 E HA 0.112 4.461 4.350 -0.000 0.000 0.260 195 E C -0.463 176.196 176.600 0.098 0.000 1.016 195 E CA -0.154 56.278 56.400 0.052 0.000 0.924 195 E CB 0.126 29.845 29.700 0.031 0.000 0.961 195 E HN 0.340 nan 8.360 nan 0.000 0.459 196 I N 2.594 123.229 120.570 0.109 0.000 2.525 196 I HA 0.314 4.484 4.170 -0.000 0.000 0.301 196 I C 0.209 176.489 176.117 0.271 0.000 0.992 196 I CA -0.509 60.910 61.300 0.198 0.000 1.162 196 I CB 1.198 39.280 38.000 0.136 0.000 1.332 196 I HN 0.570 nan 8.210 nan 0.000 0.458 197 F N 2.734 122.734 119.950 0.084 0.000 2.298 197 F HA 0.462 4.989 4.527 -0.000 0.000 0.282 197 F C 0.704 176.573 175.800 0.114 0.000 1.045 197 F CA 0.372 58.417 58.000 0.075 0.000 1.280 197 F CB -0.806 38.217 39.000 0.038 0.000 1.114 197 F HN 0.577 nan 8.300 nan 0.000 0.546 198 S N 0.271 115.665 115.700 -0.511 0.000 2.634 198 S HA 0.764 5.234 4.470 -0.000 0.000 0.296 198 S C -1.060 173.508 174.600 -0.053 0.000 1.104 198 S CA -0.683 57.295 58.200 -0.370 0.000 0.920 198 S CB 2.231 65.056 63.200 -0.624 0.000 1.111 198 S HN 0.559 nan 8.310 nan 0.000 0.493 199 F N -1.770 118.110 119.950 -0.116 0.000 2.678 199 F HA 0.672 5.199 4.527 -0.000 0.000 0.308 199 F C -0.964 174.840 175.800 0.008 0.000 1.118 199 F CA -1.228 56.768 58.000 -0.007 0.000 0.959 199 F CB 1.909 40.995 39.000 0.143 0.000 1.305 199 F HN 0.614 nan 8.300 nan 0.000 0.443 200 M N 3.431 123.118 119.600 0.145 0.000 2.065 200 M HA 0.489 4.969 4.480 -0.000 0.000 0.308 200 M C -0.759 175.482 176.300 -0.099 0.000 0.939 200 M CA -0.063 55.238 55.300 0.001 0.000 0.890 200 M CB 0.440 33.064 32.600 0.040 0.000 1.383 200 M HN 1.047 nan 8.290 nan 0.000 0.381 201 G N 4.045 112.692 108.800 -0.255 0.000 2.367 201 G HA2 0.642 4.602 3.960 -0.000 0.000 0.314 201 G HA3 0.642 4.602 3.960 -0.000 0.000 0.314 201 G C -0.838 173.733 174.900 -0.549 0.000 1.130 201 G CA -0.523 44.034 45.100 -0.905 0.000 0.864 201 G HN 0.729 nan 8.290 nan 0.000 0.486 202 I N 2.191 122.430 120.570 -0.552 0.000 2.337 202 I HA 0.221 4.391 4.170 -0.000 0.000 0.285 202 I C -0.183 175.627 176.117 -0.512 0.000 1.041 202 I CA -0.208 60.835 61.300 -0.427 0.000 1.199 202 I CB 1.186 38.927 38.000 -0.432 0.000 1.370 202 I HN 0.139 nan 8.210 nan 0.000 0.470 203 L N 6.540 127.556 121.223 -0.344 0.000 2.290 203 L HA 0.336 4.676 4.340 -0.000 0.000 0.284 203 L C -0.916 175.818 176.870 -0.226 0.000 1.078 203 L CA -0.534 54.187 54.840 -0.199 0.000 0.815 203 L CB 0.191 42.237 42.059 -0.021 0.000 1.162 203 L HN 0.398 nan 8.230 nan 0.000 0.435 204 Y N 3.971 124.321 120.300 0.084 0.000 2.491 204 Y HA 0.357 4.907 4.550 -0.000 0.000 0.334 204 Y C -2.141 173.801 175.900 0.071 0.000 0.969 204 Y CA -2.751 55.406 58.100 0.095 0.000 1.241 204 Y CB 0.601 39.108 38.460 0.078 0.000 1.105 204 Y HN 0.399 nan 8.280 nan 0.000 0.503 205 P HA 0.264 nan 4.420 nan 0.000 0.281 205 P C 0.196 177.557 177.300 0.102 0.000 1.249 205 P CA -0.585 62.584 63.100 0.116 0.000 0.810 205 P CB 1.992 33.742 31.700 0.084 0.000 1.008 206 K N 0.858 121.300 120.400 0.070 0.000 2.102 206 K HA 0.207 4.527 4.320 -0.000 0.000 0.208 206 K C 0.337 176.960 176.600 0.039 0.000 1.027 206 K CA 0.580 56.898 56.287 0.052 0.000 0.958 206 K CB -0.104 32.419 32.500 0.037 0.000 0.819 206 K HN 0.326 nan 8.250 nan 0.000 0.453 207 L N 3.140 124.382 121.223 0.030 0.000 2.309 207 L HA 0.354 4.694 4.340 -0.000 0.000 0.282 207 L C -2.331 174.553 176.870 0.023 0.000 1.036 207 L CA -2.324 52.529 54.840 0.022 0.000 0.806 207 L CB 1.444 43.511 42.059 0.015 0.000 1.220 207 L HN 0.115 nan 8.230 nan 0.000 0.429 208 P HA 0.175 nan 4.420 nan 0.000 0.278 208 P C -0.581 176.726 177.300 0.013 0.000 1.238 208 P CA -0.301 62.809 63.100 0.017 0.000 0.794 208 P CB 1.124 32.833 31.700 0.014 0.000 0.955 209 K N -1.942 118.466 120.400 0.013 0.000 3.553 209 K HA -0.073 4.247 4.320 -0.000 0.000 0.303 209 K C -0.193 176.411 176.600 0.007 0.000 1.327 209 K CA 1.115 57.407 56.287 0.010 0.000 0.983 209 K CB -2.301 30.203 32.500 0.006 0.000 1.275 209 K HN 0.553 nan 8.250 nan 0.000 0.453 210 T N 2.478 117.038 114.554 0.009 0.000 2.794 210 T HA 0.324 4.673 4.350 -0.000 0.000 0.280 210 T C -2.622 172.081 174.700 0.005 0.000 0.987 210 T CA -1.503 60.599 62.100 0.003 0.000 0.993 210 T CB 1.647 70.516 68.868 0.002 0.000 0.939 210 T HN -0.108 nan 8.240 nan 0.000 0.449 211 P HA 0.236 nan 4.420 nan 0.000 0.260 211 P C -1.101 176.193 177.300 -0.009 0.000 1.207 211 P CA -0.153 62.937 63.100 -0.017 0.000 0.780 211 P CB -0.011 31.659 31.700 -0.050 0.000 0.789 212 A N 3.594 126.435 122.820 0.034 0.000 2.303 212 A HA 0.827 5.147 4.320 -0.000 0.000 0.320 212 A C 0.363 178.006 177.584 0.098 0.000 1.192 212 A CA -0.132 51.938 52.037 0.055 0.000 0.821 212 A CB 1.094 20.141 19.000 0.078 0.000 1.188 212 A HN 0.708 nan 8.150 nan 0.000 0.492 213 G N -0.079 108.740 108.800 0.032 0.000 2.339 213 G HA2 0.563 4.523 3.960 -0.000 0.000 0.302 213 G HA3 0.563 4.523 3.960 -0.000 0.000 0.302 213 G C -0.701 174.144 174.900 -0.092 0.000 1.425 213 G CA -0.028 45.084 45.100 0.021 0.000 0.899 213 G HN 1.916 nan 8.290 nan 0.000 0.619 214 V N -1.399 118.448 119.914 -0.112 0.000 2.785 214 V HA 0.913 5.033 4.120 -0.000 0.000 0.300 214 V C 0.392 176.231 176.094 -0.424 0.000 1.062 214 V CA -0.513 61.593 62.300 -0.323 0.000 1.029 214 V CB 1.245 32.798 31.823 -0.450 0.000 1.024 214 V HN 1.248 nan 8.190 nan 0.000 0.477 215 R N 2.200 122.355 120.500 -0.575 0.000 2.854 215 R HA 0.738 5.078 4.340 -0.000 0.000 0.271 215 R C -1.850 173.982 176.300 -0.780 0.000 0.994 215 R CA -0.741 55.065 56.100 -0.489 0.000 0.945 215 R CB 1.832 31.958 30.300 -0.290 0.000 1.194 215 R HN 0.543 nan 8.270 nan 0.000 0.476 216 F N 1.680 121.402 119.950 -0.380 0.000 2.482 216 F HA 0.460 4.987 4.527 -0.000 0.000 0.331 216 F C -0.224 175.196 175.800 -0.632 0.000 1.115 216 F CA -0.896 56.806 58.000 -0.497 0.000 0.955 216 F CB 1.922 40.598 39.000 -0.540 0.000 1.136 216 F HN 0.148 nan 8.300 nan 0.000 0.452 217 L N 3.540 124.644 121.223 -0.198 0.000 2.322 217 L HA 0.397 4.737 4.340 -0.000 0.000 0.279 217 L C -0.297 176.629 176.870 0.094 0.000 1.036 217 L CA -0.987 53.792 54.840 -0.103 0.000 0.807 217 L CB 1.300 43.333 42.059 -0.045 0.000 1.226 217 L HN 0.605 nan 8.230 nan 0.000 0.433 218 D N 0.280 120.808 120.400 0.213 0.000 2.447 218 D HA 0.004 4.644 4.640 -0.000 0.000 0.265 218 D C 0.617 177.010 176.300 0.155 0.000 1.250 218 D CA -0.508 53.685 54.000 0.323 0.000 1.046 218 D CB 0.405 41.408 40.800 0.340 0.000 1.095 218 D HN 0.577 nan 8.370 nan 0.000 0.555 219 D N -0.500 119.971 120.400 0.119 0.000 2.263 219 D HA -0.171 4.469 4.640 -0.000 0.000 0.208 219 D C 1.633 177.967 176.300 0.056 0.000 0.971 219 D CA 0.861 54.905 54.000 0.074 0.000 0.867 219 D CB -0.652 40.182 40.800 0.056 0.000 0.929 219 D HN 0.693 nan 8.370 nan 0.000 0.492 220 I N -4.778 115.828 120.570 0.061 0.000 3.928 220 I HA 0.484 4.654 4.170 -0.000 0.000 0.335 220 I C 1.198 177.337 176.117 0.038 0.000 1.325 220 I CA 0.067 61.393 61.300 0.044 0.000 1.107 220 I CB 0.116 38.141 38.000 0.041 0.000 1.014 220 I HN 0.017 nan 8.210 nan 0.000 0.400 221 G N 1.868 110.692 108.800 0.041 0.000 2.182 221 G HA2 -0.242 3.718 3.960 -0.000 0.000 0.248 221 G HA3 -0.242 3.718 3.960 -0.000 0.000 0.248 221 G C -0.408 174.501 174.900 0.016 0.000 1.042 221 G CA -0.155 44.958 45.100 0.022 0.000 0.775 221 G HN 0.504 nan 8.290 nan 0.000 0.501 222 N N -0.040 118.681 118.700 0.036 0.000 2.404 222 N HA 0.475 5.215 4.740 -0.000 0.000 0.297 222 N C -0.527 174.992 175.510 0.014 0.000 1.163 222 N CA -0.542 52.528 53.050 0.033 0.000 0.864 222 N CB 1.596 40.121 38.487 0.062 0.000 1.247 222 N HN 0.453 nan 8.380 nan 0.000 0.510 223 E N 0.865 121.059 120.200 -0.011 0.000 2.175 223 E HA 0.136 4.486 4.350 -0.000 0.000 0.278 223 E C -0.207 176.400 176.600 0.010 0.000 0.969 223 E CA -0.337 56.012 56.400 -0.084 0.000 0.796 223 E CB 0.691 30.335 29.700 -0.093 0.000 1.104 223 E HN 0.630 nan 8.360 nan 0.000 0.395 224 Y N 1.846 122.187 120.300 0.069 0.000 2.506 224 Y HA 0.353 4.903 4.550 -0.000 0.000 0.287 224 Y C 0.848 176.803 175.900 0.092 0.000 1.147 224 Y CA -0.181 57.962 58.100 0.070 0.000 1.241 224 Y CB 0.182 38.679 38.460 0.062 0.000 1.279 224 Y HN 0.314 nan 8.280 nan 0.000 0.527 225 T N 0.462 115.058 114.554 0.070 0.000 2.906 225 T HA 0.817 5.167 4.350 -0.000 0.000 0.295 225 T C -1.721 173.020 174.700 0.068 0.000 1.061 225 T CA -0.259 61.938 62.100 0.160 0.000 1.000 225 T CB 1.482 70.536 68.868 0.310 0.000 1.103 225 T HN 0.677 nan 8.240 nan 0.000 0.486 226 A N 3.763 126.597 122.820 0.024 0.000 2.491 226 A HA 0.615 4.935 4.320 -0.000 0.000 0.293 226 A C -1.208 176.241 177.584 -0.225 0.000 1.047 226 A CA -0.670 51.311 52.037 -0.092 0.000 0.735 226 A CB 0.957 19.880 19.000 -0.128 0.000 1.281 226 A HN 0.682 nan 8.150 nan 0.000 0.398 227 I N 3.014 123.405 120.570 -0.298 0.000 2.282 227 I HA 0.388 4.558 4.170 -0.000 0.000 0.290 227 I C -0.268 175.481 176.117 -0.613 0.000 1.090 227 I CA -0.530 60.458 61.300 -0.520 0.000 1.231 227 I CB 0.238 38.023 38.000 -0.359 0.000 1.434 227 I HN 0.289 nan 8.210 nan 0.000 0.487 228 V N 7.687 127.173 119.914 -0.712 0.000 2.540 228 V HA 0.564 4.684 4.120 -0.000 0.000 0.302 228 V C -0.890 174.779 176.094 -0.708 0.000 1.035 228 V CA -0.432 61.521 62.300 -0.579 0.000 0.873 228 V CB 2.267 33.918 31.823 -0.288 0.000 0.992 228 V HN 0.406 nan 8.190 nan 0.000 0.428 229 F N 4.983 124.865 119.950 -0.113 0.000 2.508 229 F HA 0.592 5.118 4.527 -0.000 0.000 0.325 229 F C 0.263 176.014 175.800 -0.082 0.000 1.090 229 F CA -0.912 57.018 58.000 -0.116 0.000 0.945 229 F CB 1.836 40.783 39.000 -0.088 0.000 1.156 229 F HN 0.420 nan 8.300 nan 0.000 0.463 230 K N 0.523 120.978 120.400 0.091 0.000 2.419 230 K HA 0.455 4.775 4.320 -0.000 0.000 0.244 230 K C -0.604 176.021 176.600 0.043 0.000 1.045 230 K CA -0.593 55.721 56.287 0.045 0.000 1.004 230 K CB 0.705 33.209 32.500 0.006 0.000 1.376 230 K HN 0.679 nan 8.250 nan 0.000 0.460 231 T N -0.335 114.244 114.554 0.041 0.000 2.899 231 T HA 0.178 4.528 4.350 -0.000 0.000 0.284 231 T C 0.669 175.374 174.700 0.008 0.000 1.004 231 T CA -0.548 61.561 62.100 0.015 0.000 1.043 231 T CB 1.512 70.380 68.868 0.001 0.000 1.013 231 T HN 0.488 nan 8.240 nan 0.000 0.518 232 E N 0.052 120.252 120.200 -0.000 0.000 2.122 232 E HA 0.096 4.446 4.350 -0.000 0.000 0.190 232 E C 0.768 177.368 176.600 -0.000 0.000 0.977 232 E CA 1.002 57.402 56.400 -0.000 0.000 0.820 232 E CB 0.185 29.883 29.700 -0.003 0.000 0.770 232 E HN 0.549 nan 8.360 nan 0.000 0.462 233 Q N -0.125 119.672 119.800 -0.005 0.000 2.416 233 Q HA 0.370 4.710 4.340 -0.000 0.000 0.279 233 Q C -0.661 175.340 176.000 0.002 0.000 1.101 233 Q CA -0.929 54.873 55.803 -0.001 0.000 0.830 233 Q CB 2.359 31.094 28.738 -0.005 0.000 1.402 233 Q HN -0.071 nan 8.270 nan 0.000 0.445 234 V N 2.101 122.022 119.914 0.011 0.000 2.425 234 V HA 0.013 4.133 4.120 -0.000 0.000 0.276 234 V C 0.383 176.489 176.094 0.020 0.000 1.017 234 V CA -0.351 61.962 62.300 0.022 0.000 1.062 234 V CB -0.280 31.564 31.823 0.034 0.000 0.997 234 V HN 0.499 nan 8.190 nan 0.000 0.476 235 Q N 2.902 122.709 119.800 0.011 0.000 2.327 235 Q HA 0.188 4.528 4.340 -0.000 0.000 0.254 235 Q C 0.778 176.806 176.000 0.047 0.000 0.952 235 Q CA -0.292 55.506 55.803 -0.009 0.000 0.884 235 Q CB 1.143 29.845 28.738 -0.059 0.000 1.224 235 Q HN 0.655 nan 8.270 nan 0.000 0.422 236 D N 1.030 121.465 120.400 0.058 0.000 2.178 236 D HA -0.077 4.563 4.640 -0.000 0.000 0.202 236 D C 0.161 176.676 176.300 0.359 0.000 0.974 236 D CA 1.395 55.511 54.000 0.193 0.000 0.841 236 D CB 0.167 41.101 40.800 0.224 0.000 0.953 236 D HN 0.567 nan 8.370 nan 0.000 0.478 237 Y N -2.074 118.282 120.300 0.093 0.000 2.465 237 Y HA 0.450 5.000 4.550 -0.000 0.000 0.323 237 Y C -1.542 174.332 175.900 -0.044 0.000 1.191 237 Y CA -1.189 56.870 58.100 -0.068 0.000 1.082 237 Y CB 0.229 38.520 38.460 -0.283 0.000 1.334 237 Y HN -0.322 nan 8.280 nan 0.000 0.449 238 I N 4.940 125.497 120.570 -0.022 0.000 2.331 238 I HA 0.352 4.522 4.170 -0.000 0.000 0.292 238 I C -0.632 175.485 176.117 -0.000 0.000 0.998 238 I CA -0.819 60.437 61.300 -0.074 0.000 1.267 238 I CB 1.654 39.588 38.000 -0.110 0.000 1.386 238 I HN 0.719 nan 8.210 nan 0.000 0.476 239 L N 8.635 129.886 121.223 0.046 0.000 2.265 239 L HA 0.600 4.940 4.340 -0.000 0.000 0.289 239 L C -0.534 176.330 176.870 -0.011 0.000 1.033 239 L CA -0.603 54.269 54.840 0.053 0.000 0.814 239 L CB 0.841 42.999 42.059 0.164 0.000 1.203 239 L HN 0.585 nan 8.230 nan 0.000 0.423 240 I N 2.498 123.046 120.570 -0.037 0.000 2.406 240 I HA 0.551 4.721 4.170 -0.000 0.000 0.290 240 I C -1.202 174.801 176.117 -0.189 0.000 0.999 240 I CA -0.562 60.713 61.300 -0.042 0.000 1.124 240 I CB 1.856 39.982 38.000 0.210 0.000 1.289 240 I HN 0.497 nan 8.210 nan 0.000 0.441 241 N N 3.775 122.262 118.700 -0.354 0.000 2.346 241 N HA 0.393 5.132 4.740 -0.000 0.000 0.289 241 N C -0.095 175.153 175.510 -0.437 0.000 1.027 241 N CA -0.551 52.291 53.050 -0.347 0.000 0.864 241 N CB 2.281 40.632 38.487 -0.227 0.000 1.370 241 N HN 0.717 nan 8.380 nan 0.000 0.481 242 T N 0.706 114.977 114.554 -0.470 0.000 3.107 242 T HA 0.026 4.376 4.350 -0.000 0.000 0.249 242 T C 0.054 174.623 174.700 -0.219 0.000 1.096 242 T CA -0.103 61.781 62.100 -0.361 0.000 1.012 242 T CB -0.345 68.108 68.868 -0.692 0.000 0.977 242 T HN 0.526 nan 8.240 nan 0.000 0.527 243 D N 2.013 122.278 120.400 -0.226 0.000 2.493 243 D HA 0.023 4.663 4.640 -0.000 0.000 0.240 243 D C 1.632 177.867 176.300 -0.107 0.000 1.142 243 D CA 0.050 53.942 54.000 -0.180 0.000 0.872 243 D CB 1.069 41.802 40.800 -0.113 0.000 1.173 243 D HN 0.046 nan 8.370 nan 0.000 0.467 244 V N 2.452 122.308 119.914 -0.096 0.000 2.343 244 V HA -0.215 3.905 4.120 -0.000 0.000 0.247 244 V C 1.587 177.643 176.094 -0.064 0.000 1.051 244 V CA 1.468 63.738 62.300 -0.050 0.000 1.036 244 V CB -0.586 31.220 31.823 -0.029 0.000 0.654 244 V HN 0.511 nan 8.190 nan 0.000 0.451 245 N N 1.976 120.598 118.700 -0.131 0.000 2.106 245 N HA -0.076 4.664 4.740 -0.000 0.000 0.188 245 N C 0.696 176.202 175.510 -0.006 0.000 1.029 245 N CA 1.816 54.787 53.050 -0.130 0.000 0.848 245 N CB -0.403 37.853 38.487 -0.385 0.000 1.007 245 N HN 0.931 nan 8.380 nan 0.000 0.423 246 D N 0.534 120.958 120.400 0.040 0.000 2.441 246 D HA 0.111 4.750 4.640 -0.000 0.000 0.287 246 D C -0.821 175.466 176.300 -0.021 0.000 1.198 246 D CA -0.316 53.718 54.000 0.057 0.000 0.894 246 D CB -0.378 40.506 40.800 0.141 0.000 1.070 246 D HN 0.005 nan 8.370 nan 0.000 0.499 247 E N 0.669 120.840 120.200 -0.047 0.000 2.376 247 E HA 0.245 4.595 4.350 -0.000 0.000 0.266 247 E C -0.342 176.118 176.600 -0.235 0.000 1.009 247 E CA 0.346 56.654 56.400 -0.155 0.000 0.902 247 E CB 0.938 30.647 29.700 0.014 0.000 0.972 247 E HN 0.267 nan 8.360 nan 0.000 0.439 248 T N 3.224 117.511 114.554 -0.445 0.000 2.841 248 T HA 0.357 4.706 4.350 -0.000 0.000 0.285 248 T C -1.134 173.236 174.700 -0.550 0.000 0.991 248 T CA -0.602 61.308 62.100 -0.317 0.000 0.966 248 T CB 0.359 69.147 68.868 -0.133 0.000 0.962 248 T HN 0.304 nan 8.240 nan 0.000 0.438 249 Y N 2.892 123.231 120.300 0.064 0.000 2.535 249 Y HA 0.310 4.860 4.550 -0.000 0.000 0.351 249 Y C 0.321 176.140 175.900 -0.136 0.000 1.050 249 Y CA -1.125 56.981 58.100 0.010 0.000 1.168 249 Y CB 0.672 39.248 38.460 0.193 0.000 1.116 249 Y HN 0.526 nan 8.280 nan 0.000 0.654 250 Q N 0.040 119.810 119.800 -0.051 0.000 2.333 250 Q HA 0.744 5.084 4.340 -0.000 0.000 0.267 250 Q C -0.160 175.732 176.000 -0.180 0.000 1.012 250 Q CA -1.221 54.500 55.803 -0.135 0.000 0.824 250 Q CB 2.316 30.967 28.738 -0.145 0.000 1.290 250 Q HN 0.618 nan 8.270 nan 0.000 0.449 251 G N 3.010 111.643 108.800 -0.278 0.000 2.393 251 G HA2 0.317 4.277 3.960 -0.000 0.000 0.311 251 G HA3 0.317 4.277 3.960 -0.000 0.000 0.311 251 G C -1.307 173.411 174.900 -0.302 0.000 1.067 251 G CA -0.557 44.388 45.100 -0.259 0.000 1.000 251 G HN 0.581 nan 8.290 nan 0.000 0.422 252 W N 1.698 122.694 121.300 -0.507 0.000 2.316 252 W HA 0.506 5.166 4.660 -0.000 0.000 0.311 252 W C 0.626 176.894 176.519 -0.419 0.000 1.217 252 W CA -0.441 56.572 57.345 -0.553 0.000 1.199 252 W CB 1.473 30.323 29.460 -1.017 0.000 1.202 252 W HN 0.259 nan 8.180 nan 0.000 0.528 253 K N 3.259 123.644 120.400 -0.026 0.000 2.579 253 K HA 0.489 4.808 4.320 -0.000 0.000 0.250 253 K C 0.654 177.299 176.600 0.074 0.000 0.952 253 K CA 0.282 56.575 56.287 0.011 0.000 0.857 253 K CB 0.888 33.372 32.500 -0.026 0.000 1.123 253 K HN 0.686 nan 8.250 nan 0.000 0.433 254 G N 2.239 111.112 108.800 0.122 0.000 2.574 254 G HA2 -0.421 3.539 3.960 -0.000 0.000 0.301 254 G HA3 -0.421 3.539 3.960 -0.000 0.000 0.301 254 G C 0.622 175.656 174.900 0.224 0.000 1.166 254 G CA 0.844 46.027 45.100 0.139 0.000 0.971 254 G HN 0.703 nan 8.290 nan 0.000 0.542 255 T N -1.743 112.927 114.554 0.195 0.000 3.054 255 T HA 0.483 4.833 4.350 -0.000 0.000 0.255 255 T C 0.728 175.554 174.700 0.212 0.000 1.035 255 T CA 1.269 63.531 62.100 0.270 0.000 0.941 255 T CB 0.273 69.239 68.868 0.164 0.000 1.026 255 T HN 0.869 nan 8.240 nan 0.000 0.533 256 T N 2.759 117.344 114.554 0.051 0.000 2.767 256 T HA 0.705 5.055 4.350 -0.000 0.000 0.288 256 T C -0.129 174.265 174.700 -0.509 0.000 0.963 256 T CA -0.654 61.341 62.100 -0.174 0.000 1.019 256 T CB 1.379 70.177 68.868 -0.117 0.000 0.923 256 T HN 0.429 nan 8.240 nan 0.000 0.468 257 A N 4.154 126.466 122.820 -0.845 0.000 2.260 257 A HA 0.731 5.051 4.320 -0.000 0.000 0.314 257 A C -0.427 176.783 177.584 -0.623 0.000 1.257 257 A CA -0.737 50.557 52.037 -1.239 0.000 0.871 257 A CB 0.211 18.274 19.000 -1.560 0.000 1.166 257 A HN 0.858 nan 8.150 nan 0.000 0.522 258 L N 2.256 123.174 121.223 -0.507 0.000 2.322 258 L HA 0.365 4.705 4.340 -0.000 0.000 0.281 258 L C 0.089 176.823 176.870 -0.227 0.000 1.014 258 L CA -0.938 53.728 54.840 -0.289 0.000 0.815 258 L CB 1.806 43.732 42.059 -0.222 0.000 1.247 258 L HN 0.796 nan 8.230 nan 0.000 0.421 259 N N 2.923 121.545 118.700 -0.130 0.000 2.420 259 N HA 0.167 4.907 4.740 -0.000 0.000 0.262 259 N C 0.179 175.685 175.510 -0.006 0.000 1.144 259 N CA 0.064 53.089 53.050 -0.042 0.000 0.952 259 N CB 0.736 39.231 38.487 0.013 0.000 1.081 259 N HN 0.603 nan 8.380 nan 0.000 0.480 260 L N 3.391 124.608 121.223 -0.010 0.000 2.628 260 L HA 0.148 4.487 4.340 -0.000 0.000 0.229 260 L C 1.223 178.175 176.870 0.137 0.000 1.137 260 L CA -0.214 54.596 54.840 -0.050 0.000 0.909 260 L CB -0.385 41.408 42.059 -0.443 0.000 1.137 260 L HN 0.542 nan 8.230 nan 0.000 0.470 261 F N 2.991 123.002 119.950 0.101 0.000 2.069 261 F HA -0.137 4.390 4.527 -0.000 0.000 0.298 261 F C -0.508 175.385 175.800 0.156 0.000 1.113 261 F CA 1.836 59.913 58.000 0.129 0.000 1.214 261 F CB -0.971 38.138 39.000 0.180 0.000 0.978 261 F HN 0.110 nan 8.300 nan 0.000 0.474 262 P HA -0.077 nan 4.420 nan 0.000 0.225 262 P C 1.876 179.231 177.300 0.092 0.000 1.156 262 P CA 0.989 64.225 63.100 0.226 0.000 0.787 262 P CB 0.016 31.852 31.700 0.226 0.000 0.802 263 V N -1.217 118.715 119.914 0.031 0.000 3.129 263 V HA -0.000 4.119 4.120 -0.000 0.000 0.259 263 V C 1.425 177.474 176.094 -0.075 0.000 1.116 263 V CA 0.421 62.731 62.300 0.017 0.000 1.127 263 V CB -0.642 31.212 31.823 0.052 0.000 0.742 263 V HN 0.166 nan 8.190 nan 0.000 0.474 264 M N 0.621 120.076 119.600 -0.242 0.000 2.250 264 M HA 0.051 4.531 4.480 -0.000 0.000 0.325 264 M C -0.026 175.771 176.300 -0.837 0.000 1.084 264 M CA 0.450 55.404 55.300 -0.575 0.000 1.161 264 M CB 0.334 32.456 32.600 -0.796 0.000 1.481 264 M HN 0.090 nan 8.290 nan 0.000 0.449 265 D N 3.538 123.558 120.400 -0.632 0.000 2.365 265 D HA 0.118 4.758 4.640 -0.000 0.000 0.237 265 D C 0.165 176.228 176.300 -0.395 0.000 1.190 265 D CA -0.015 53.741 54.000 -0.407 0.000 0.867 265 D CB 0.247 40.904 40.800 -0.238 0.000 1.050 265 D HN 0.457 nan 8.370 nan 0.000 0.491 266 F N 1.714 121.579 119.950 -0.140 0.000 2.259 266 F HA -0.048 4.479 4.527 -0.000 0.000 0.298 266 F C 2.300 178.062 175.800 -0.063 0.000 1.088 266 F CA 0.376 58.299 58.000 -0.129 0.000 1.358 266 F CB 0.110 39.016 39.000 -0.157 0.000 1.040 266 F HN 0.321 nan 8.300 nan 0.000 0.505 267 E N 0.413 120.679 120.200 0.110 0.000 2.112 267 E HA -0.066 4.284 4.350 -0.000 0.000 0.190 267 E C 2.289 178.923 176.600 0.056 0.000 0.979 267 E CA 0.705 57.147 56.400 0.070 0.000 0.814 267 E CB -0.312 29.417 29.700 0.049 0.000 0.762 267 E HN 0.423 nan 8.360 nan 0.000 0.460 268 R N -0.124 120.391 120.500 0.026 0.000 2.092 268 R HA -0.090 4.250 4.340 -0.000 0.000 0.231 268 R C 0.861 177.218 176.300 0.096 0.000 1.119 268 R CA 0.430 56.543 56.100 0.022 0.000 0.970 268 R CB -0.192 30.078 30.300 -0.050 0.000 0.864 268 R HN 0.073 nan 8.270 nan 0.000 0.440 269 Y N 2.242 122.504 120.300 -0.063 0.000 2.530 269 Y HA 0.065 4.615 4.550 -0.000 0.000 0.340 269 Y C 0.977 176.897 175.900 0.033 0.000 1.247 269 Y CA -0.726 57.357 58.100 -0.027 0.000 1.727 269 Y CB -0.282 38.109 38.460 -0.114 0.000 1.613 269 Y HN -0.162 nan 8.280 nan 0.000 0.464 270 R N 0.890 121.582 120.500 0.319 0.000 2.100 270 R HA 0.056 4.396 4.340 -0.000 0.000 0.220 270 R C 0.320 176.737 176.300 0.195 0.000 1.091 270 R CA 1.099 57.316 56.100 0.196 0.000 0.986 270 R CB 0.302 30.704 30.300 0.171 0.000 0.888 270 R HN 0.518 nan 8.270 nan 0.000 0.444 271 T N -1.961 112.782 114.554 0.316 0.000 2.883 271 T HA 0.303 4.653 4.350 -0.000 0.000 0.301 271 T C -0.206 174.733 174.700 0.397 0.000 1.158 271 T CA -0.789 61.469 62.100 0.264 0.000 1.007 271 T CB 1.794 70.760 68.868 0.164 0.000 1.186 271 T HN 0.112 nan 8.240 nan 0.000 0.499 272 R N 1.896 122.583 120.500 0.313 0.000 2.156 272 R HA 0.283 4.623 4.340 -0.000 0.000 0.207 272 R C 0.592 177.015 176.300 0.204 0.000 1.040 272 R CA 0.287 56.577 56.100 0.316 0.000 1.013 272 R CB 0.154 30.598 30.300 0.240 0.000 0.931 272 R HN 0.488 nan 8.270 nan 0.000 0.465 273 I N 3.643 124.302 120.570 0.149 0.000 2.494 273 I HA 0.016 4.186 4.170 -0.000 0.000 0.289 273 I C 0.032 176.168 176.117 0.032 0.000 1.106 273 I CA -0.065 61.294 61.300 0.099 0.000 1.369 273 I CB 0.321 38.362 38.000 0.068 0.000 1.410 273 I HN 0.116 nan 8.210 nan 0.000 0.523 274 I N 6.580 127.142 120.570 -0.013 0.000 2.342 274 I HA 0.251 4.420 4.170 -0.000 0.000 0.291 274 I C 0.796 176.891 176.117 -0.037 0.000 1.010 274 I CA -0.453 60.785 61.300 -0.102 0.000 1.308 274 I CB 0.549 38.302 38.000 -0.411 0.000 1.400 274 I HN 0.442 nan 8.210 nan 0.000 0.488 275 E N 5.114 125.296 120.200 -0.030 0.000 2.254 275 E HA 0.337 4.687 4.350 -0.000 0.000 0.261 275 E C -0.254 176.392 176.600 0.077 0.000 1.051 275 E CA -0.963 55.398 56.400 -0.066 0.000 0.902 275 E CB 1.077 30.592 29.700 -0.309 0.000 1.168 275 E HN 0.289 nan 8.360 nan 0.000 0.423 276 K N 0.654 121.082 120.400 0.047 0.000 2.453 276 K HA 0.321 4.641 4.320 -0.000 0.000 0.280 276 K C 0.425 177.095 176.600 0.116 0.000 1.045 276 K CA 0.439 56.769 56.287 0.073 0.000 1.059 276 K CB 0.169 32.696 32.500 0.045 0.000 0.901 276 K HN 0.689 nan 8.250 nan 0.000 0.475 277 G N 2.009 110.883 108.800 0.124 0.000 2.564 277 G HA2 0.025 3.985 3.960 -0.000 0.000 0.139 277 G HA3 0.025 3.985 3.960 -0.000 0.000 0.139 277 G C -1.827 173.141 174.900 0.113 0.000 1.147 277 G CA -0.624 44.553 45.100 0.128 0.000 1.031 277 G HN 0.603 nan 8.290 nan 0.000 0.482 278 Q N -1.085 118.778 119.800 0.104 0.000 2.421 278 Q HA 0.780 5.120 4.340 -0.000 0.000 0.280 278 Q C -0.797 175.217 176.000 0.024 0.000 1.085 278 Q CA -0.957 54.894 55.803 0.081 0.000 0.807 278 Q CB 2.486 31.263 28.738 0.064 0.000 1.405 278 Q HN 0.731 nan 8.270 nan 0.000 0.419 279 M N 1.601 121.181 119.600 -0.034 0.000 2.300 279 M HA 0.401 4.881 4.480 -0.000 0.000 0.348 279 M C -1.258 174.853 176.300 -0.314 0.000 1.151 279 M CA -0.198 54.891 55.300 -0.352 0.000 1.046 279 M CB 1.589 33.831 32.600 -0.597 0.000 1.647 279 M HN 0.786 nan 8.290 nan 0.000 0.451 280 E N 4.728 124.678 120.200 -0.416 0.000 2.199 280 E HA 0.450 4.800 4.350 -0.000 0.000 0.269 280 E C -1.493 174.901 176.600 -0.344 0.000 0.899 280 E CA -0.725 55.511 56.400 -0.273 0.000 0.772 280 E CB 2.191 31.779 29.700 -0.186 0.000 1.155 280 E HN 0.681 nan 8.360 nan 0.000 0.408 281 L N 4.191 125.274 121.223 -0.232 0.000 2.257 281 L HA 0.443 4.783 4.340 -0.000 0.000 0.290 281 L C -0.257 176.543 176.870 -0.117 0.000 1.044 281 L CA -0.482 54.242 54.840 -0.194 0.000 0.810 281 L CB 0.245 42.233 42.059 -0.118 0.000 1.193 281 L HN 0.358 nan 8.230 nan 0.000 0.425 282 I N 3.630 124.131 120.570 -0.115 0.000 2.315 282 I HA 0.202 4.372 4.170 -0.000 0.000 0.291 282 I C 0.504 176.599 176.117 -0.036 0.000 1.006 282 I CA -0.456 60.797 61.300 -0.078 0.000 1.265 282 I CB 0.851 38.794 38.000 -0.094 0.000 1.387 282 I HN 0.710 nan 8.210 nan 0.000 0.475 283 N N 5.658 124.347 118.700 -0.019 0.000 2.714 283 N HA -0.190 4.549 4.740 -0.000 0.000 0.253 283 N C -1.721 173.804 175.510 0.025 0.000 1.024 283 N CA 0.802 53.854 53.050 0.004 0.000 0.726 283 N CB -0.779 37.712 38.487 0.006 0.000 0.908 283 N HN 0.581 nan 8.380 nan 0.000 0.542 284 L N 0.049 121.288 121.223 0.027 0.000 2.408 284 L HA 0.410 4.750 4.340 -0.000 0.000 0.268 284 L C 1.435 178.344 176.870 0.065 0.000 0.986 284 L CA -0.276 54.601 54.840 0.060 0.000 0.820 284 L CB 1.830 43.924 42.059 0.058 0.000 1.303 284 L HN 0.246 nan 8.230 nan 0.000 0.411 285 S N 1.041 116.797 115.700 0.093 0.000 2.421 285 S HA 0.106 4.576 4.470 -0.000 0.000 0.224 285 S C 0.452 175.094 174.600 0.069 0.000 1.035 285 S CA 0.275 58.513 58.200 0.064 0.000 0.953 285 S CB 0.330 63.563 63.200 0.055 0.000 0.810 285 S HN 0.631 nan 8.310 nan 0.000 0.497 286 K N -0.077 120.419 120.400 0.160 0.000 2.556 286 K HA 0.669 4.988 4.320 -0.000 0.000 0.274 286 K C -2.236 174.609 176.600 0.409 0.000 0.966 286 K CA -0.540 55.874 56.287 0.213 0.000 0.865 286 K CB 2.057 34.584 32.500 0.046 0.000 1.444 286 K HN 0.262 nan 8.250 nan 0.000 0.433 287 A N 2.312 125.396 122.820 0.441 0.000 2.520 287 A HA 0.538 4.858 4.320 -0.000 0.000 0.298 287 A C -1.739 176.151 177.584 0.509 0.000 1.051 287 A CA -0.659 51.618 52.037 0.401 0.000 0.690 287 A CB 1.617 20.769 19.000 0.254 0.000 1.281 287 A HN 0.702 nan 8.150 nan 0.000 0.402 288 E N 1.146 121.510 120.200 0.273 0.000 2.255 288 E HA 0.503 4.853 4.350 -0.000 0.000 0.256 288 E C -1.849 174.771 176.600 0.034 0.000 0.887 288 E CA -0.016 56.541 56.400 0.262 0.000 0.782 288 E CB 1.749 31.558 29.700 0.180 0.000 1.214 288 E HN 0.512 nan 8.360 nan 0.000 0.417 289 F N 1.854 121.910 119.950 0.178 0.000 2.522 289 F HA 0.445 4.972 4.527 -0.000 0.000 0.324 289 F C 0.325 176.177 175.800 0.087 0.000 1.077 289 F CA -0.899 57.168 58.000 0.112 0.000 0.944 289 F CB 1.567 40.603 39.000 0.061 0.000 1.175 289 F HN -0.040 nan 8.300 nan 0.000 0.468 290 K N 4.556 125.063 120.400 0.178 0.000 2.559 290 K HA 0.453 4.772 4.320 -0.000 0.000 0.249 290 K C -1.011 175.549 176.600 -0.068 0.000 0.958 290 K CA -0.237 56.016 56.287 -0.057 0.000 0.901 290 K CB 2.128 34.525 32.500 -0.173 0.000 1.124 290 K HN 0.609 nan 8.250 nan 0.000 0.437 291 I N 4.334 124.864 120.570 -0.066 0.000 2.336 291 I HA 0.163 4.333 4.170 -0.000 0.000 0.292 291 I C 0.312 176.413 176.117 -0.025 0.000 0.991 291 I CA -0.498 60.815 61.300 0.021 0.000 1.227 291 I CB 0.923 38.976 38.000 0.088 0.000 1.366 291 I HN 0.295 nan 8.210 nan 0.000 0.466 292 K N 7.560 127.994 120.400 0.056 0.000 2.235 292 K HA 0.611 4.931 4.320 -0.000 0.000 0.266 292 K C -0.837 176.019 176.600 0.427 0.000 0.980 292 K CA -0.852 55.578 56.287 0.240 0.000 0.849 292 K CB 2.341 34.947 32.500 0.178 0.000 1.098 292 K HN 0.534 nan 8.250 nan 0.000 0.445 293 R N 2.461 123.303 120.500 0.571 0.000 2.532 293 R HA 0.214 4.554 4.340 -0.000 0.000 0.297 293 R C -1.015 175.522 176.300 0.395 0.000 0.984 293 R CA -0.655 55.739 56.100 0.491 0.000 0.884 293 R CB 1.871 32.344 30.300 0.289 0.000 1.182 293 R HN 0.676 nan 8.270 nan 0.000 0.442 294 K N 2.067 122.513 120.400 0.076 0.000 2.237 294 K HA 0.468 4.788 4.320 -0.000 0.000 0.270 294 K C -1.244 175.386 176.600 0.051 0.000 1.015 294 K CA -0.086 56.157 56.287 -0.073 0.000 0.949 294 K CB 1.249 33.447 32.500 -0.503 0.000 0.976 294 K HN 0.653 nan 8.250 nan 0.000 0.472 295 A N 3.490 126.377 122.820 0.111 0.000 2.414 295 A HA 0.208 4.528 4.320 -0.000 0.000 0.286 295 A C -0.046 177.636 177.584 0.164 0.000 1.073 295 A CA -0.740 51.372 52.037 0.124 0.000 0.727 295 A CB 0.897 19.971 19.000 0.123 0.000 1.215 295 A HN 0.897 nan 8.150 nan 0.000 0.430 296 D N 0.958 121.441 120.400 0.139 0.000 2.084 296 D HA -0.064 4.576 4.640 -0.000 0.000 0.194 296 D C -0.192 176.292 176.300 0.306 0.000 0.990 296 D CA 2.071 56.170 54.000 0.165 0.000 0.826 296 D CB 0.190 41.063 40.800 0.122 0.000 0.971 296 D HN 0.479 nan 8.370 nan 0.000 0.453 297 F N 0.633 120.675 119.950 0.154 0.000 2.529 297 F HA 0.404 4.931 4.527 -0.000 0.000 0.320 297 F C -0.641 175.189 175.800 0.050 0.000 1.118 297 F CA -0.588 57.516 58.000 0.175 0.000 0.915 297 F CB 1.534 40.596 39.000 0.104 0.000 1.161 297 F HN -0.381 nan 8.300 nan 0.000 0.445 298 V N 0.000 119.504 119.914 -0.683 0.000 2.409 298 V HA 0.000 4.120 4.120 -0.000 0.000 0.244 298 V CA 0.000 61.770 62.300 -0.883 0.000 1.235 298 V CB 0.000 31.221 31.823 -1.003 0.000 1.184 298 V HN 0.000 nan 8.190 nan 0.000 0.556