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 2x5a_1_V DATA FIRST_RESID 1 DATA SEQUENCE MVRQYKIHTN LDGTDDKVWD VTNGKVRFYQ PSNLGLQSTN NIWQSNGIGV DATA SEQUENCE MGTRSITQPQ IEFKLETFGE SLEENYQLMK DFVNDILSKK FVTLEYQTEI DATA SEQUENCE FQVYADLALA DVTKTEGYGK NGTFSEKITF DIITKWYTYE NLTFDKIQNG DATA SEQUENCE KVIAGMSKIY GGTAPGNYKY IKGTSYTYYG ESDIDRLSRW DIKEEIFSFM DATA SEQUENCE GILYPKLPKT PAGVRFLDDI GNEYTAIVFK TEQVQDYILI NTDVNDETYQ DATA SEQUENCE GWKGTTALNL FPVMDFERYR TRIIEKGQME LINLSKAEFK IKRKADFV VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.241 176.300 -0.098 0.000 1.140 1 M CA 0.000 55.249 55.300 -0.085 0.000 0.988 1 M CB 0.000 nan 32.600 nan 0.000 1.302 2 V N 3.961 123.829 119.914 -0.077 0.000 3.133 2 V HA 0.613 4.734 4.120 0.000 0.000 0.305 2 V C 0.846 176.870 176.094 -0.117 0.000 1.084 2 V CA -0.615 61.645 62.300 -0.067 0.000 1.089 2 V CB 1.117 32.928 31.823 -0.020 0.000 1.073 2 V HN 0.990 nan 8.190 nan 0.000 0.477 3 R N 2.698 123.125 120.500 -0.122 0.000 2.615 3 R HA 0.302 4.642 4.340 0.000 0.000 0.270 3 R C -0.942 175.247 176.300 -0.185 0.000 1.081 3 R CA -0.212 55.761 56.100 -0.212 0.000 1.154 3 R CB 0.580 30.761 30.300 -0.199 0.000 1.063 3 R HN 0.751 nan 8.270 nan 0.000 0.519 4 Q N 2.325 121.973 119.800 -0.255 0.000 2.321 4 Q HA 0.306 4.647 4.340 0.000 0.000 0.270 4 Q C -1.369 174.529 176.000 -0.170 0.000 1.032 4 Q CA -0.645 55.063 55.803 -0.159 0.000 0.784 4 Q CB 2.028 30.701 28.738 -0.109 0.000 1.264 4 Q HN 0.554 nan 8.270 nan 0.000 0.448 5 Y N 0.972 121.310 120.300 0.063 0.000 2.335 5 Y HA 0.427 4.977 4.550 0.000 0.000 0.338 5 Y C -0.094 175.784 175.900 -0.036 0.000 0.977 5 Y CA -0.532 57.604 58.100 0.059 0.000 1.114 5 Y CB 1.707 40.189 38.460 0.036 0.000 1.182 5 Y HN 0.279 nan 8.280 nan 0.000 0.463 6 K N 3.957 124.453 120.400 0.159 0.000 2.578 6 K HA 0.437 4.757 4.320 0.000 0.000 0.250 6 K C -1.386 175.235 176.600 0.035 0.000 0.955 6 K CA -0.525 55.778 56.287 0.027 0.000 0.825 6 K CB 1.721 34.222 32.500 0.001 0.000 1.151 6 K HN 0.460 nan 8.250 nan 0.000 0.432 7 I N 3.856 124.406 120.570 -0.033 0.000 2.441 7 I HA 0.131 4.301 4.170 0.000 0.000 0.287 7 I C 0.106 176.216 176.117 -0.013 0.000 1.049 7 I CA -0.132 61.184 61.300 0.026 0.000 1.381 7 I CB 0.582 38.579 38.000 -0.005 0.000 1.409 7 I HN 0.564 nan 8.210 nan 0.000 0.523 8 H N 4.783 123.908 119.070 0.092 0.000 2.505 8 H HA 0.184 4.740 4.556 0.000 0.000 0.338 8 H C 0.962 176.293 175.328 0.005 0.000 1.057 8 H CA -0.265 55.824 56.048 0.068 0.000 1.202 8 H CB 1.841 31.628 29.762 0.041 0.000 1.466 8 H HN 0.622 nan 8.280 nan 0.000 0.499 9 T N 0.390 115.011 114.554 0.110 0.000 2.701 9 T HA -0.180 4.170 4.350 0.000 0.000 0.263 9 T C 0.824 175.477 174.700 -0.078 0.000 1.040 9 T CA 0.931 63.040 62.100 0.016 0.000 1.147 9 T CB 0.034 68.931 68.868 0.048 0.000 0.865 9 T HN 0.445 nan 8.240 nan 0.000 0.426 10 N N 0.268 118.937 118.700 -0.051 0.000 2.581 10 N HA 0.359 5.099 4.740 0.000 0.000 0.279 10 N C -1.264 174.190 175.510 -0.094 0.000 1.124 10 N CA -0.490 52.484 53.050 -0.126 0.000 0.833 10 N CB 0.871 39.290 38.487 -0.113 0.000 1.338 10 N HN 0.402 nan 8.380 nan 0.000 0.533 11 L N 2.392 123.520 121.223 -0.159 0.000 2.453 11 L HA 0.241 4.581 4.340 0.000 0.000 0.261 11 L C 0.305 177.017 176.870 -0.264 0.000 1.179 11 L CA 0.681 55.356 54.840 -0.275 0.000 0.813 11 L CB 0.496 42.267 42.059 -0.479 0.000 1.110 11 L HN 0.958 nan 8.230 nan 0.000 0.466 12 D N -0.273 119.952 120.400 -0.290 0.000 3.046 12 D HA -0.138 4.502 4.640 0.000 0.000 0.210 12 D C -0.261 176.005 176.300 -0.056 0.000 1.124 12 D CA 1.136 55.053 54.000 -0.139 0.000 0.986 12 D CB -1.703 39.036 40.800 -0.101 0.000 1.118 12 D HN 0.779 nan 8.370 nan 0.000 0.416 13 G N -2.064 106.696 108.800 -0.066 0.000 2.519 13 G HA2 0.522 4.482 3.960 0.000 0.000 0.307 13 G HA3 0.522 4.482 3.960 0.000 0.000 0.307 13 G C 1.008 175.890 174.900 -0.029 0.000 1.266 13 G CA -0.011 45.065 45.100 -0.041 0.000 0.970 13 G HN 0.423 nan 8.290 nan 0.000 0.481 14 T N -1.745 112.793 114.554 -0.027 0.000 2.833 14 T HA -0.155 4.195 4.350 0.000 0.000 0.269 14 T C 1.211 175.904 174.700 -0.012 0.000 1.054 14 T CA 1.787 63.872 62.100 -0.025 0.000 1.135 14 T CB -0.266 68.581 68.868 -0.035 0.000 0.869 14 T HN 0.547 nan 8.240 nan 0.000 0.466 15 D N 0.730 121.126 120.400 -0.006 0.000 2.538 15 D HA 0.221 4.861 4.640 0.000 0.000 0.234 15 D C -0.121 176.176 176.300 -0.004 0.000 1.191 15 D CA -0.592 53.407 54.000 -0.002 0.000 0.828 15 D CB -0.340 40.463 40.800 0.005 0.000 0.981 15 D HN 0.229 nan 8.370 nan 0.000 0.490 16 D N 1.215 121.614 120.400 -0.001 0.000 2.372 16 D HA 0.229 4.869 4.640 0.000 0.000 0.243 16 D C -0.574 175.733 176.300 0.011 0.000 1.121 16 D CA -0.108 53.902 54.000 0.017 0.000 0.898 16 D CB 0.827 41.652 40.800 0.041 0.000 1.202 16 D HN 0.127 nan 8.370 nan 0.000 0.428 17 K N 2.362 122.775 120.400 0.021 0.000 2.565 17 K HA 0.443 4.763 4.320 0.000 0.000 0.249 17 K C -1.787 174.803 176.600 -0.017 0.000 0.958 17 K CA -0.801 55.471 56.287 -0.026 0.000 0.806 17 K CB 1.363 33.855 32.500 -0.013 0.000 1.194 17 K HN 0.206 nan 8.250 nan 0.000 0.434 18 V N 3.572 123.413 119.914 -0.121 0.000 2.513 18 V HA 0.503 4.623 4.120 0.000 0.000 0.299 18 V C -1.101 174.893 176.094 -0.167 0.000 1.035 18 V CA -0.773 61.430 62.300 -0.162 0.000 0.889 18 V CB 1.082 32.749 31.823 -0.261 0.000 0.988 18 V HN 0.686 nan 8.190 nan 0.000 0.440 19 W N 1.802 123.022 121.300 -0.134 0.000 2.475 19 W HA 0.462 5.122 4.660 0.000 0.000 0.317 19 W C -0.038 176.396 176.519 -0.141 0.000 1.046 19 W CA -0.501 56.803 57.345 -0.069 0.000 1.215 19 W CB 1.125 30.646 29.460 0.101 0.000 1.335 19 W HN 0.458 nan 8.180 nan 0.000 0.471 20 D N 2.775 123.210 120.400 0.058 0.000 2.365 20 D HA 0.090 4.730 4.640 0.000 0.000 0.237 20 D C 0.925 177.181 176.300 -0.072 0.000 1.190 20 D CA 0.034 54.023 54.000 -0.018 0.000 0.867 20 D CB 1.540 42.326 40.800 -0.024 0.000 1.050 20 D HN 0.334 nan 8.370 nan 0.000 0.491 21 V N 1.560 121.364 119.914 -0.184 0.000 3.623 21 V HA 0.061 4.182 4.120 0.000 0.000 0.271 21 V C 1.489 177.465 176.094 -0.198 0.000 1.248 21 V CA 0.446 62.520 62.300 -0.377 0.000 1.156 21 V CB -0.049 31.181 31.823 -0.989 0.000 0.870 21 V HN 0.352 nan 8.190 nan 0.000 0.453 22 T N 0.740 115.259 114.554 -0.060 0.000 3.004 22 T HA 0.129 4.479 4.350 0.000 0.000 0.243 22 T C 1.617 176.325 174.700 0.013 0.000 1.020 22 T CA 1.121 63.224 62.100 0.005 0.000 1.145 22 T CB -0.088 68.814 68.868 0.058 0.000 0.876 22 T HN 0.514 nan 8.240 nan 0.000 0.449 23 N N 0.481 119.185 118.700 0.008 0.000 2.332 23 N HA 0.177 4.917 4.740 0.000 0.000 0.190 23 N C 1.176 176.707 175.510 0.034 0.000 1.117 23 N CA 0.081 53.142 53.050 0.019 0.000 0.883 23 N CB 0.561 39.050 38.487 0.003 0.000 1.089 23 N HN 0.310 nan 8.380 nan 0.000 0.480 24 G N 1.296 110.115 108.800 0.032 0.000 2.529 24 G HA2 0.013 3.973 3.960 0.000 0.000 0.277 24 G HA3 0.013 3.973 3.960 0.000 0.000 0.277 24 G C 1.031 176.012 174.900 0.135 0.000 1.383 24 G CA -0.159 44.973 45.100 0.054 0.000 1.050 24 G HN -0.066 nan 8.290 nan 0.000 0.526 25 K N -1.338 119.141 120.400 0.132 0.000 2.148 25 K HA -0.025 4.295 4.320 0.000 0.000 0.204 25 K C 0.846 177.503 176.600 0.094 0.000 1.050 25 K CA 0.456 56.854 56.287 0.184 0.000 0.942 25 K CB -0.211 32.367 32.500 0.129 0.000 0.724 25 K HN 0.150 nan 8.250 nan 0.000 0.446 26 V N 2.397 122.292 119.914 -0.033 0.000 2.357 26 V HA 0.272 4.392 4.120 0.000 0.000 0.284 26 V C -0.879 175.003 176.094 -0.355 0.000 1.018 26 V CA -0.738 61.388 62.300 -0.290 0.000 0.841 26 V CB 0.857 32.384 31.823 -0.494 0.000 0.991 26 V HN 0.125 nan 8.190 nan 0.000 0.437 27 R N 5.657 125.976 120.500 -0.302 0.000 2.637 27 R HA 0.574 4.914 4.340 0.000 0.000 0.291 27 R C -1.422 174.735 176.300 -0.239 0.000 0.963 27 R CA -0.684 55.232 56.100 -0.307 0.000 0.901 27 R CB 2.034 32.200 30.300 -0.223 0.000 1.160 27 R HN 0.549 nan 8.270 nan 0.000 0.457 28 F N 2.223 121.883 119.950 -0.483 0.000 2.408 28 F HA 0.407 4.934 4.527 0.000 0.000 0.344 28 F C -0.252 175.350 175.800 -0.328 0.000 1.112 28 F CA -0.969 56.799 58.000 -0.388 0.000 1.096 28 F CB 0.691 39.261 39.000 -0.717 0.000 1.129 28 F HN 0.341 nan 8.300 nan 0.000 0.486 29 Y N -0.165 120.323 120.300 0.312 0.000 2.553 29 Y HA 0.303 4.853 4.550 0.000 0.000 0.347 29 Y C -0.249 175.792 175.900 0.235 0.000 1.019 29 Y CA -1.556 56.706 58.100 0.270 0.000 1.032 29 Y CB 1.515 40.100 38.460 0.209 0.000 1.284 29 Y HN 0.537 nan 8.280 nan 0.000 0.466 30 Q N 1.615 121.648 119.800 0.389 0.000 2.443 30 Q HA -0.170 4.170 4.340 0.000 0.000 0.362 30 Q C -2.541 173.514 176.000 0.093 0.000 1.423 30 Q CA -0.234 55.699 55.803 0.216 0.000 1.037 30 Q CB -0.992 27.836 28.738 0.150 0.000 1.208 30 Q HN 0.260 nan 8.270 nan 0.000 0.334 31 P HA -0.087 nan 4.420 nan 0.000 0.265 31 P C 0.770 177.950 177.300 -0.201 0.000 1.193 31 P CA 0.592 63.502 63.100 -0.316 0.000 0.765 31 P CB 1.307 32.853 31.700 -0.257 0.000 0.823 32 S N 2.789 118.321 115.700 -0.280 0.000 2.354 32 S HA -0.161 4.309 4.470 0.000 0.000 0.219 32 S C 0.791 175.339 174.600 -0.087 0.000 1.035 32 S CA 1.065 59.175 58.200 -0.150 0.000 1.037 32 S CB -0.612 62.492 63.200 -0.160 0.000 0.956 32 S HN 0.606 nan 8.310 nan 0.000 0.428 33 N N -0.571 118.068 118.700 -0.102 0.000 2.425 33 N HA 0.460 5.200 4.740 0.000 0.000 0.289 33 N C -0.624 174.883 175.510 -0.005 0.000 1.074 33 N CA -0.445 52.593 53.050 -0.019 0.000 0.905 33 N CB 1.662 40.149 38.487 -0.000 0.000 1.586 33 N HN 0.251 nan 8.380 nan 0.000 0.490 34 L N 1.104 122.381 121.223 0.089 0.000 2.766 34 L HA 0.469 4.809 4.340 0.000 0.000 0.242 34 L C 1.548 178.577 176.870 0.264 0.000 1.136 34 L CA -0.146 54.798 54.840 0.173 0.000 0.933 34 L CB 0.261 42.439 42.059 0.198 0.000 1.241 34 L HN 0.563 nan 8.230 nan 0.000 0.522 35 G N 0.925 109.898 108.800 0.288 0.000 2.679 35 G HA2 0.484 4.444 3.960 0.000 0.000 0.202 35 G HA3 0.484 4.444 3.960 0.000 0.000 0.202 35 G C -0.607 174.478 174.900 0.308 0.000 1.566 35 G CA -0.073 45.303 45.100 0.460 0.000 1.074 35 G HN 0.041 nan 8.290 nan 0.000 0.564 36 L N -3.593 117.761 121.223 0.218 0.000 2.556 36 L HA 0.604 4.944 4.340 0.000 0.000 0.257 36 L C -1.122 175.784 176.870 0.059 0.000 0.955 36 L CA -1.001 53.913 54.840 0.122 0.000 0.850 36 L CB 1.772 43.919 42.059 0.147 0.000 1.398 36 L HN 0.378 nan 8.230 nan 0.000 0.412 37 Q N 0.693 120.514 119.800 0.034 0.000 2.271 37 Q HA 0.783 5.123 4.340 0.000 0.000 0.258 37 Q C -0.610 175.399 176.000 0.014 0.000 0.936 37 Q CA -0.271 55.543 55.803 0.018 0.000 0.909 37 Q CB 2.073 30.818 28.738 0.011 0.000 1.253 37 Q HN 0.720 nan 8.270 nan 0.000 0.440 38 S N 1.270 116.975 115.700 0.008 0.000 2.482 38 S HA 0.564 5.034 4.470 0.000 0.000 0.303 38 S C -1.044 173.560 174.600 0.007 0.000 1.091 38 S CA -0.551 57.654 58.200 0.007 0.000 1.057 38 S CB 1.346 64.548 63.200 0.004 0.000 1.031 38 S HN 0.534 nan 8.310 nan 0.000 0.485 39 T N 3.903 118.463 114.554 0.009 0.000 2.893 39 T HA 0.366 4.716 4.350 0.000 0.000 0.324 39 T C 0.516 175.225 174.700 0.016 0.000 1.082 39 T CA -0.698 61.409 62.100 0.013 0.000 0.983 39 T CB -0.238 68.637 68.868 0.013 0.000 1.005 39 T HN 0.695 nan 8.240 nan 0.000 0.475 40 N N 4.112 122.823 118.700 0.018 0.000 2.467 40 N HA -0.030 4.710 4.740 0.000 0.000 0.184 40 N C -0.025 175.505 175.510 0.033 0.000 1.106 40 N CA -0.012 53.051 53.050 0.022 0.000 0.892 40 N CB 0.014 38.511 38.487 0.017 0.000 0.969 40 N HN 0.679 nan 8.380 nan 0.000 0.454 41 N N 0.915 119.640 118.700 0.041 0.000 2.738 41 N HA -0.180 4.560 4.740 0.000 0.000 0.249 41 N C -0.680 174.886 175.510 0.092 0.000 1.047 41 N CA 0.590 53.676 53.050 0.060 0.000 0.707 41 N CB -1.814 36.700 38.487 0.044 0.000 0.937 41 N HN 0.411 nan 8.380 nan 0.000 0.545 42 I N 0.287 120.910 120.570 0.090 0.000 2.396 42 I HA 0.174 4.344 4.170 0.000 0.000 0.289 42 I C 0.670 176.888 176.117 0.169 0.000 1.056 42 I CA -0.235 61.124 61.300 0.099 0.000 1.365 42 I CB 0.667 38.692 38.000 0.041 0.000 1.407 42 I HN 0.151 nan 8.210 nan 0.000 0.509 43 W N 7.828 129.126 121.300 -0.003 0.000 2.587 43 W HA 0.434 5.094 4.660 0.000 0.000 0.324 43 W C -1.470 175.048 176.519 -0.002 0.000 1.040 43 W CA -0.716 56.627 57.345 -0.002 0.000 1.222 43 W CB 1.522 30.981 29.460 -0.002 0.000 1.381 43 W HN 0.517 nan 8.180 nan 0.000 0.483 44 Q N 3.729 122.970 119.800 -0.932 0.000 2.307 44 Q HA 0.261 4.601 4.340 0.000 0.000 0.262 44 Q C -0.598 174.844 176.000 -0.931 0.000 0.961 44 Q CA -0.364 55.014 55.803 -0.707 0.000 0.882 44 Q CB 2.417 30.905 28.738 -0.418 0.000 1.264 44 Q HN 0.310 nan 8.270 nan 0.000 0.446 45 S N 2.610 118.058 115.700 -0.420 0.000 2.456 45 S HA 0.217 4.687 4.470 0.000 0.000 0.316 45 S C -0.036 174.503 174.600 -0.100 0.000 1.089 45 S CA -0.399 57.707 58.200 -0.158 0.000 1.101 45 S CB 0.237 63.506 63.200 0.115 0.000 0.995 45 S HN 0.838 nan 8.310 nan 0.000 0.468 46 N N 3.513 122.160 118.700 -0.089 0.000 2.714 46 N HA -0.219 4.521 4.740 0.000 0.000 0.252 46 N C 0.891 176.361 175.510 -0.067 0.000 1.014 46 N CA 1.722 54.737 53.050 -0.058 0.000 0.735 46 N CB -1.159 37.316 38.487 -0.018 0.000 0.924 46 N HN 1.309 nan 8.380 nan 0.000 0.540 47 G N -1.668 107.072 108.800 -0.100 0.000 2.304 47 G HA2 -0.333 3.627 3.960 0.000 0.000 0.252 47 G HA3 -0.333 3.627 3.960 0.000 0.000 0.252 47 G C 0.280 175.132 174.900 -0.081 0.000 1.014 47 G CA 0.406 45.454 45.100 -0.086 0.000 0.619 47 G HN 0.541 nan 8.290 nan 0.000 0.525 48 I N 2.009 122.536 120.570 -0.072 0.000 2.474 48 I HA 0.550 4.720 4.170 0.000 0.000 0.287 48 I C 1.092 177.165 176.117 -0.072 0.000 1.048 48 I CA 0.185 61.454 61.300 -0.052 0.000 1.383 48 I CB 1.440 39.426 38.000 -0.023 0.000 1.412 48 I HN 0.192 nan 8.210 nan 0.000 0.531 49 G N 5.403 114.172 108.800 -0.052 0.000 2.335 49 G HA2 0.587 4.547 3.960 0.000 0.000 0.316 49 G HA3 0.587 4.547 3.960 0.000 0.000 0.316 49 G C -0.854 174.044 174.900 -0.004 0.000 1.129 49 G CA -0.375 44.695 45.100 -0.049 0.000 0.899 49 G HN 0.385 nan 8.290 nan 0.000 0.448 50 V N 4.101 124.031 119.914 0.027 0.000 2.417 50 V HA 0.497 4.617 4.120 0.000 0.000 0.291 50 V C 0.128 176.270 176.094 0.081 0.000 1.024 50 V CA -0.701 61.643 62.300 0.074 0.000 0.861 50 V CB 1.638 33.544 31.823 0.139 0.000 0.985 50 V HN 0.823 nan 8.190 nan 0.000 0.436 51 M N 3.853 123.488 119.600 0.058 0.000 2.227 51 M HA 0.612 5.092 4.480 0.000 0.000 0.335 51 M C 0.742 177.071 176.300 0.049 0.000 1.053 51 M CA -0.234 55.097 55.300 0.051 0.000 0.973 51 M CB 1.583 34.201 32.600 0.030 0.000 1.623 51 M HN 0.793 nan 8.290 nan 0.000 0.434 52 G N 2.231 111.061 108.800 0.051 0.000 3.152 52 G HA2 0.303 4.263 3.960 0.000 0.000 0.157 52 G HA3 0.303 4.263 3.960 0.000 0.000 0.157 52 G C -0.475 174.440 174.900 0.026 0.000 1.786 52 G CA 0.124 45.246 45.100 0.038 0.000 1.055 52 G HN 0.700 nan 8.290 nan 0.000 0.528 53 T N -1.207 113.359 114.554 0.021 0.000 2.807 53 T HA 0.562 4.912 4.350 0.000 0.000 0.279 53 T C -0.121 174.588 174.700 0.014 0.000 0.993 53 T CA -0.821 61.288 62.100 0.015 0.000 0.970 53 T CB 1.751 70.625 68.868 0.010 0.000 0.950 53 T HN 0.682 nan 8.240 nan 0.000 0.441 54 R N 1.757 122.265 120.500 0.012 0.000 2.248 54 R HA 0.389 4.729 4.340 0.000 0.000 0.328 54 R C -0.930 175.375 176.300 0.009 0.000 1.067 54 R CA -0.531 55.576 56.100 0.011 0.000 0.924 54 R CB 0.005 30.311 30.300 0.010 0.000 1.013 54 R HN 0.625 nan 8.270 nan 0.000 0.454 55 S N 5.006 120.711 115.700 0.008 0.000 2.415 55 S HA 0.265 4.735 4.470 0.000 0.000 0.313 55 S C 0.224 174.828 174.600 0.006 0.000 1.067 55 S CA -0.888 57.316 58.200 0.006 0.000 1.099 55 S CB 0.203 63.406 63.200 0.005 0.000 0.991 55 S HN 0.512 nan 8.310 nan 0.000 0.491 56 I N 3.514 124.088 120.570 0.006 0.000 2.421 56 I HA 0.104 4.274 4.170 0.000 0.000 0.291 56 I C 0.611 176.730 176.117 0.004 0.000 1.089 56 I CA 0.547 61.853 61.300 0.010 0.000 1.354 56 I CB 0.005 38.015 38.000 0.018 0.000 1.413 56 I HN 0.475 nan 8.210 nan 0.000 0.513 57 T N 6.232 120.789 114.554 0.005 0.000 2.799 57 T HA 0.359 4.709 4.350 0.000 0.000 0.286 57 T C -0.105 174.592 174.700 -0.005 0.000 0.973 57 T CA -0.794 61.305 62.100 -0.002 0.000 1.035 57 T CB 0.948 69.816 68.868 -0.000 0.000 0.932 57 T HN 0.336 nan 8.240 nan 0.000 0.469 58 Q N 3.436 123.224 119.800 -0.021 0.000 2.271 58 Q HA 0.418 4.758 4.340 0.000 0.000 0.258 58 Q C -2.332 173.645 176.000 -0.038 0.000 0.936 58 Q CA -2.033 53.747 55.803 -0.040 0.000 0.909 58 Q CB 1.728 30.419 28.738 -0.079 0.000 1.253 58 Q HN 0.446 nan 8.270 nan 0.000 0.440 59 P HA 0.237 nan 4.420 nan 0.000 0.290 59 P C -0.749 176.521 177.300 -0.050 0.000 1.283 59 P CA -0.716 62.364 63.100 -0.035 0.000 0.869 59 P CB 1.093 32.778 31.700 -0.024 0.000 1.100 60 Q N 0.878 120.655 119.800 -0.039 0.000 2.286 60 Q HA 0.141 4.481 4.340 0.000 0.000 0.290 60 Q C -0.024 175.931 176.000 -0.075 0.000 1.049 60 Q CA 0.392 56.175 55.803 -0.033 0.000 0.923 60 Q CB 0.019 28.741 28.738 -0.026 0.000 1.183 60 Q HN 0.400 nan 8.270 nan 0.000 0.383 61 I N 2.088 122.611 120.570 -0.079 0.000 2.342 61 I HA 0.168 4.338 4.170 0.000 0.000 0.291 61 I C 0.267 176.232 176.117 -0.254 0.000 1.010 61 I CA -0.149 61.005 61.300 -0.243 0.000 1.308 61 I CB 0.912 38.695 38.000 -0.363 0.000 1.400 61 I HN 0.552 nan 8.210 nan 0.000 0.488 62 E N 6.509 126.497 120.200 -0.353 0.000 2.129 62 E HA 0.426 4.776 4.350 0.000 0.000 0.268 62 E C -1.284 175.081 176.600 -0.392 0.000 0.900 62 E CA -0.538 55.706 56.400 -0.260 0.000 0.755 62 E CB 1.019 30.628 29.700 -0.151 0.000 1.117 62 E HN 0.346 nan 8.360 nan 0.000 0.410 63 F N 2.243 122.067 119.950 -0.210 0.000 2.377 63 F HA 0.401 4.928 4.527 0.000 0.000 0.335 63 F C 0.853 176.561 175.800 -0.154 0.000 1.099 63 F CA -0.665 57.174 58.000 -0.268 0.000 1.072 63 F CB 0.874 39.465 39.000 -0.683 0.000 1.417 63 F HN 0.224 nan 8.300 nan 0.000 0.495 64 K N 1.835 122.338 120.400 0.172 0.000 2.606 64 K HA 0.298 4.618 4.320 0.000 0.000 0.196 64 K C -1.259 175.448 176.600 0.178 0.000 1.048 64 K CA -0.672 55.709 56.287 0.157 0.000 1.017 64 K CB 0.567 33.193 32.500 0.210 0.000 1.413 64 K HN 0.419 nan 8.250 nan 0.000 0.568 65 L N 2.746 124.028 121.223 0.098 0.000 2.628 65 L HA -0.022 4.318 4.340 0.000 0.000 0.274 65 L C -0.621 176.276 176.870 0.046 0.000 1.209 65 L CA 1.200 56.089 54.840 0.082 0.000 0.930 65 L CB 0.197 42.284 42.059 0.047 0.000 1.183 65 L HN 0.414 nan 8.230 nan 0.000 0.492 66 E N 2.043 122.220 120.200 -0.039 0.000 2.274 66 E HA 0.401 4.751 4.350 0.000 0.000 0.269 66 E C -1.007 175.269 176.600 -0.540 0.000 0.891 66 E CA -0.460 55.842 56.400 -0.163 0.000 0.784 66 E CB 1.345 31.068 29.700 0.038 0.000 1.225 66 E HN 0.655 nan 8.360 nan 0.000 0.412 67 T N 0.003 114.270 114.554 -0.478 0.000 2.867 67 T HA 0.674 5.024 4.350 0.000 0.000 0.282 67 T C -0.492 173.830 174.700 -0.630 0.000 1.000 67 T CA -0.650 61.153 62.100 -0.495 0.000 1.042 67 T CB 0.465 69.239 68.868 -0.157 0.000 0.973 67 T HN 0.187 nan 8.240 nan 0.000 0.465 68 F N 1.055 121.052 119.950 0.078 0.000 2.434 68 F HA 0.693 5.220 4.527 0.000 0.000 0.355 68 F C 0.619 176.454 175.800 0.058 0.000 1.115 68 F CA -0.865 57.178 58.000 0.071 0.000 1.010 68 F CB 1.837 40.877 39.000 0.068 0.000 1.234 68 F HN 1.058 nan 8.300 nan 0.000 0.439 69 G N 1.948 110.854 108.800 0.176 0.000 2.701 69 G HA2 0.390 4.350 3.960 0.000 0.000 0.300 69 G HA3 0.390 4.350 3.960 0.000 0.000 0.300 69 G C 0.067 175.023 174.900 0.094 0.000 1.410 69 G CA -0.653 44.518 45.100 0.118 0.000 1.014 69 G HN 0.596 nan 8.290 nan 0.000 0.509 70 E N 0.168 120.415 120.200 0.079 0.000 2.171 70 E HA -0.091 4.259 4.350 0.000 0.000 0.197 70 E C 1.386 178.015 176.600 0.047 0.000 0.997 70 E CA 1.523 57.958 56.400 0.059 0.000 0.810 70 E CB 0.049 29.778 29.700 0.049 0.000 0.738 70 E HN 0.510 nan 8.360 nan 0.000 0.467 71 S N -1.363 114.365 115.700 0.047 0.000 2.661 71 S HA 0.316 4.786 4.470 0.000 0.000 0.285 71 S C 0.554 175.175 174.600 0.034 0.000 1.138 71 S CA -0.904 57.319 58.200 0.038 0.000 0.855 71 S CB 1.375 64.600 63.200 0.042 0.000 1.136 71 S HN 0.062 nan 8.310 nan 0.000 0.484 72 L N 0.774 122.010 121.223 0.022 0.000 2.083 72 L HA -0.084 4.256 4.340 0.000 0.000 0.209 72 L C 2.819 179.785 176.870 0.160 0.000 1.083 72 L CA 1.827 56.674 54.840 0.012 0.000 0.752 72 L CB -0.356 41.718 42.059 0.024 0.000 0.899 72 L HN 1.001 nan 8.230 nan 0.000 0.433 73 E N -0.079 120.206 120.200 0.141 0.000 2.051 73 E HA -0.311 4.039 4.350 0.000 0.000 0.192 73 E C 2.013 178.702 176.600 0.148 0.000 0.991 73 E CA 1.578 58.066 56.400 0.147 0.000 0.799 73 E CB 0.028 29.776 29.700 0.080 0.000 0.748 73 E HN 0.452 nan 8.360 nan 0.000 0.449 74 E N 0.015 120.279 120.200 0.107 0.000 2.051 74 E HA -0.195 4.155 4.350 0.000 0.000 0.192 74 E C 1.901 178.565 176.600 0.107 0.000 0.991 74 E CA 1.279 57.737 56.400 0.096 0.000 0.799 74 E CB 0.048 29.793 29.700 0.076 0.000 0.748 74 E HN 0.283 nan 8.360 nan 0.000 0.449 75 N N -0.531 118.232 118.700 0.105 0.000 2.270 75 N HA -0.138 4.602 4.740 0.000 0.000 0.181 75 N C 1.556 177.131 175.510 0.109 0.000 1.016 75 N CA 0.815 53.934 53.050 0.114 0.000 0.870 75 N CB -0.146 38.437 38.487 0.161 0.000 0.979 75 N HN 0.264 nan 8.380 nan 0.000 0.431 76 Y N 1.424 121.818 120.300 0.157 0.000 2.314 76 Y HA -0.102 4.448 4.550 0.000 0.000 0.293 76 Y C 2.657 178.567 175.900 0.016 0.000 1.129 76 Y CA 0.993 59.155 58.100 0.104 0.000 1.201 76 Y CB -0.176 38.343 38.460 0.099 0.000 0.999 76 Y HN 0.020 nan 8.280 nan 0.000 0.541 77 Q N 0.182 120.097 119.800 0.192 0.000 2.230 77 Q HA -0.084 4.256 4.340 0.000 0.000 0.202 77 Q C 1.910 177.977 176.000 0.112 0.000 0.963 77 Q CA 1.300 57.180 55.803 0.128 0.000 0.866 77 Q CB -0.381 28.424 28.738 0.112 0.000 0.931 77 Q HN 0.531 nan 8.270 nan 0.000 0.452 78 L N -0.930 120.341 121.223 0.080 0.000 2.072 78 L HA -0.094 4.246 4.340 0.000 0.000 0.205 78 L C 2.169 179.026 176.870 -0.021 0.000 1.079 78 L CA 0.688 55.574 54.840 0.075 0.000 0.752 78 L CB -0.255 41.822 42.059 0.030 0.000 0.906 78 L HN 0.316 nan 8.230 nan 0.000 0.436 79 M N -0.521 118.975 119.600 -0.173 0.000 2.156 79 M HA -0.208 4.272 4.480 0.000 0.000 0.264 79 M C 2.275 178.518 176.300 -0.095 0.000 1.067 79 M CA 1.561 56.703 55.300 -0.264 0.000 1.131 79 M CB -0.817 31.402 32.600 -0.636 0.000 1.368 79 M HN 0.158 nan 8.290 nan 0.000 0.416 80 K N 0.277 120.666 120.400 -0.018 0.000 2.057 80 K HA -0.189 4.131 4.320 0.000 0.000 0.207 80 K C 1.337 177.960 176.600 0.038 0.000 1.049 80 K CA 1.647 57.948 56.287 0.024 0.000 0.931 80 K CB 0.124 32.659 32.500 0.058 0.000 0.714 80 K HN 0.153 nan 8.250 nan 0.000 0.440 81 D N 0.109 120.565 120.400 0.094 0.000 2.075 81 D HA -0.145 4.495 4.640 0.000 0.000 0.196 81 D C 1.596 177.944 176.300 0.081 0.000 0.985 81 D CA 0.954 55.066 54.000 0.187 0.000 0.834 81 D CB -0.484 40.545 40.800 0.382 0.000 0.987 81 D HN 0.131 nan 8.370 nan 0.000 0.452 82 F N 1.399 121.136 119.950 -0.355 0.000 2.091 82 F HA -0.253 4.274 4.527 0.000 0.000 0.299 82 F C 2.150 177.659 175.800 -0.485 0.000 1.103 82 F CA 1.227 58.673 58.000 -0.923 0.000 1.228 82 F CB -0.305 38.095 39.000 -0.999 0.000 0.984 82 F HN -0.181 nan 8.300 nan 0.000 0.477 83 V N 0.484 120.253 119.914 -0.241 0.000 2.270 83 V HA -0.312 3.808 4.120 0.000 0.000 0.245 83 V C 2.131 178.110 176.094 -0.192 0.000 1.043 83 V CA 2.133 64.298 62.300 -0.225 0.000 1.014 83 V CB -0.972 30.788 31.823 -0.104 0.000 0.645 83 V HN 0.300 nan 8.190 nan 0.000 0.447 84 N N 0.621 119.256 118.700 -0.108 0.000 2.104 84 N HA -0.177 4.563 4.740 0.000 0.000 0.190 84 N C 1.498 176.966 175.510 -0.069 0.000 1.024 84 N CA 1.668 54.682 53.050 -0.059 0.000 0.853 84 N CB -0.559 37.923 38.487 -0.008 0.000 1.008 84 N HN 0.467 nan 8.380 nan 0.000 0.424 85 D N 0.177 120.524 120.400 -0.088 0.000 2.178 85 D HA -0.047 4.593 4.640 0.000 0.000 0.201 85 D C 1.928 178.141 176.300 -0.147 0.000 0.980 85 D CA 0.547 54.514 54.000 -0.055 0.000 0.842 85 D CB -0.135 40.725 40.800 0.100 0.000 0.948 85 D HN 0.332 nan 8.370 nan 0.000 0.472 86 I N -0.044 120.359 120.570 -0.279 0.000 2.333 86 I HA -0.157 4.013 4.170 0.000 0.000 0.246 86 I C 2.114 178.174 176.117 -0.095 0.000 1.106 86 I CA 0.507 61.679 61.300 -0.213 0.000 1.411 86 I CB -0.002 37.827 38.000 -0.286 0.000 1.082 86 I HN -0.026 nan 8.210 nan 0.000 0.420 87 L N 0.344 121.512 121.223 -0.092 0.000 2.141 87 L HA -0.155 4.185 4.340 0.000 0.000 0.209 87 L C 2.805 179.659 176.870 -0.026 0.000 1.094 87 L CA 1.367 56.179 54.840 -0.046 0.000 0.763 87 L CB -0.697 41.334 42.059 -0.046 0.000 0.908 87 L HN 0.330 nan 8.230 nan 0.000 0.437 88 S N -0.824 114.858 115.700 -0.030 0.000 2.383 88 S HA -0.104 4.366 4.470 0.000 0.000 0.229 88 S C 0.991 175.582 174.600 -0.016 0.000 1.030 88 S CA 0.846 59.037 58.200 -0.015 0.000 1.002 88 S CB -0.269 62.927 63.200 -0.006 0.000 0.829 88 S HN 0.185 nan 8.310 nan 0.000 0.467 89 K N 1.989 122.370 120.400 -0.032 0.000 2.130 89 K HA 0.259 4.579 4.320 0.000 0.000 0.268 89 K C 1.021 177.615 176.600 -0.010 0.000 0.983 89 K CA -0.377 55.879 56.287 -0.051 0.000 0.893 89 K CB 1.540 33.965 32.500 -0.123 0.000 1.066 89 K HN 0.498 nan 8.250 nan 0.000 0.450 90 K N 1.329 121.754 120.400 0.042 0.000 2.209 90 K HA -0.107 4.213 4.320 0.000 0.000 0.204 90 K C 0.320 177.070 176.600 0.250 0.000 1.048 90 K CA 1.175 57.545 56.287 0.139 0.000 0.940 90 K CB -0.361 32.244 32.500 0.176 0.000 0.729 90 K HN 0.493 nan 8.250 nan 0.000 0.451 91 F N -1.898 118.072 119.950 0.034 0.000 2.641 91 F HA 0.602 5.129 4.527 0.000 0.000 0.308 91 F C -1.537 174.297 175.800 0.057 0.000 1.105 91 F CA -1.505 56.528 58.000 0.054 0.000 0.964 91 F CB 1.571 40.602 39.000 0.051 0.000 1.294 91 F HN -0.336 nan 8.300 nan 0.000 0.442 92 V N 1.956 121.931 119.914 0.101 0.000 2.540 92 V HA 0.475 4.595 4.120 0.000 0.000 0.302 92 V C -0.457 175.700 176.094 0.105 0.000 1.035 92 V CA -0.550 61.751 62.300 0.002 0.000 0.873 92 V CB 2.164 33.991 31.823 0.007 0.000 0.992 92 V HN 0.948 nan 8.190 nan 0.000 0.428 93 T N 6.312 120.932 114.554 0.110 0.000 2.728 93 T HA 0.414 4.764 4.350 0.000 0.000 0.296 93 T C -0.339 174.523 174.700 0.269 0.000 0.940 93 T CA -0.054 62.176 62.100 0.217 0.000 1.013 93 T CB 0.650 69.635 68.868 0.196 0.000 0.912 93 T HN 0.428 nan 8.240 nan 0.000 0.484 94 L N 3.985 125.350 121.223 0.236 0.000 2.265 94 L HA 0.433 4.773 4.340 0.000 0.000 0.288 94 L C 0.239 177.351 176.870 0.404 0.000 1.058 94 L CA -0.269 54.732 54.840 0.267 0.000 0.809 94 L CB 0.700 42.846 42.059 0.144 0.000 1.179 94 L HN 0.597 nan 8.230 nan 0.000 0.429 95 E N 4.093 124.541 120.200 0.413 0.000 2.200 95 E HA 0.126 4.476 4.350 0.000 0.000 0.283 95 E C -1.797 174.940 176.600 0.229 0.000 1.015 95 E CA -0.678 55.842 56.400 0.200 0.000 0.819 95 E CB 0.794 30.640 29.700 0.244 0.000 1.081 95 E HN 0.628 nan 8.360 nan 0.000 0.397 96 Y N 4.193 124.442 120.300 -0.085 0.000 2.342 96 Y HA 0.273 4.823 4.550 0.000 0.000 0.338 96 Y C -0.961 174.798 175.900 -0.235 0.000 0.965 96 Y CA -0.909 57.100 58.100 -0.151 0.000 1.159 96 Y CB 1.178 39.448 38.460 -0.318 0.000 1.157 96 Y HN 0.582 nan 8.280 nan 0.000 0.486 97 Q N 4.180 123.771 119.800 -0.347 0.000 2.356 97 Q HA 0.681 5.021 4.340 0.000 0.000 0.270 97 Q C -1.095 174.493 176.000 -0.686 0.000 1.058 97 Q CA -0.598 54.924 55.803 -0.468 0.000 0.802 97 Q CB 1.995 30.570 28.738 -0.272 0.000 1.303 97 Q HN 0.845 nan 8.270 nan 0.000 0.444 98 T N -1.274 112.753 114.554 -0.879 0.000 2.696 98 T HA 0.313 4.663 4.350 0.000 0.000 0.291 98 T C 0.482 174.811 174.700 -0.618 0.000 1.095 98 T CA -0.658 60.930 62.100 -0.852 0.000 1.026 98 T CB 0.980 69.061 68.868 -1.312 0.000 1.390 98 T HN 0.605 nan 8.240 nan 0.000 0.513 99 E N 0.040 119.965 120.200 -0.459 0.000 2.118 99 E HA -0.091 4.259 4.350 0.000 0.000 0.195 99 E C 1.850 178.279 176.600 -0.284 0.000 0.992 99 E CA 1.858 58.080 56.400 -0.297 0.000 0.804 99 E CB -0.493 29.081 29.700 -0.210 0.000 0.741 99 E HN 0.720 nan 8.360 nan 0.000 0.458 100 I N -2.022 118.322 120.570 -0.376 0.000 3.035 100 I HA 0.136 4.306 4.170 0.000 0.000 0.271 100 I C 0.486 176.511 176.117 -0.153 0.000 1.190 100 I CA -0.120 61.047 61.300 -0.222 0.000 1.472 100 I CB 0.187 38.132 38.000 -0.092 0.000 1.116 100 I HN -0.118 nan 8.210 nan 0.000 0.443 101 F N 0.080 119.896 119.950 -0.223 0.000 2.643 101 F HA 0.631 5.158 4.527 0.000 0.000 0.314 101 F C -0.488 175.137 175.800 -0.293 0.000 1.096 101 F CA -1.274 56.585 58.000 -0.234 0.000 0.953 101 F CB 1.224 40.065 39.000 -0.265 0.000 1.345 101 F HN -0.173 nan 8.300 nan 0.000 0.468 102 Q N 2.738 122.582 119.800 0.072 0.000 3.300 102 Q HA 0.476 4.816 4.340 0.000 0.000 0.271 102 Q C -1.244 174.653 176.000 -0.172 0.000 0.926 102 Q CA -0.558 55.189 55.803 -0.094 0.000 0.788 102 Q CB 1.416 30.101 28.738 -0.087 0.000 1.385 102 Q HN 0.796 nan 8.270 nan 0.000 0.424 103 V N -0.817 119.000 119.914 -0.162 0.000 3.214 103 V HA 0.567 4.688 4.120 0.000 0.000 0.306 103 V C -0.715 175.195 176.094 -0.307 0.000 1.078 103 V CA -0.283 61.917 62.300 -0.167 0.000 1.077 103 V CB 0.540 32.231 31.823 -0.219 0.000 1.121 103 V HN 0.370 nan 8.190 nan 0.000 0.468 104 Y N -0.053 120.251 120.300 0.006 0.000 2.524 104 Y HA 0.800 5.350 4.550 0.000 0.000 0.347 104 Y C 0.156 176.028 175.900 -0.045 0.000 1.005 104 Y CA -0.318 57.707 58.100 -0.126 0.000 1.025 104 Y CB 2.293 40.355 38.460 -0.664 0.000 1.275 104 Y HN 1.037 nan 8.280 nan 0.000 0.460 105 A N 1.716 124.719 122.820 0.306 0.000 2.356 105 A HA 0.575 4.895 4.320 0.000 0.000 0.310 105 A C -1.534 176.218 177.584 0.281 0.000 1.075 105 A CA -0.878 51.275 52.037 0.193 0.000 0.746 105 A CB 0.753 19.655 19.000 -0.163 0.000 1.221 105 A HN 0.668 nan 8.150 nan 0.000 0.443 106 D N 2.510 123.131 120.400 0.370 0.000 2.316 106 D HA 0.463 5.103 4.640 0.000 0.000 0.245 106 D C -0.313 176.119 176.300 0.220 0.000 1.171 106 D CA 0.584 54.807 54.000 0.372 0.000 0.856 106 D CB 1.054 42.047 40.800 0.321 0.000 1.090 106 D HN 0.424 nan 8.370 nan 0.000 0.476 107 L N 0.879 122.234 121.223 0.219 0.000 2.323 107 L HA 0.788 5.128 4.340 0.000 0.000 0.265 107 L C -0.040 177.000 176.870 0.283 0.000 1.012 107 L CA -1.180 53.757 54.840 0.162 0.000 0.820 107 L CB 1.886 43.891 42.059 -0.090 0.000 1.334 107 L HN 0.265 nan 8.230 nan 0.000 0.427 108 A N 2.055 125.066 122.820 0.319 0.000 2.371 108 A HA 0.526 4.846 4.320 0.000 0.000 0.311 108 A C -0.870 176.900 177.584 0.309 0.000 1.068 108 A CA -0.522 51.684 52.037 0.283 0.000 0.744 108 A CB 1.618 20.721 19.000 0.172 0.000 1.239 108 A HN 0.604 nan 8.150 nan 0.000 0.435 109 L N 3.012 124.349 121.223 0.191 0.000 2.530 109 L HA 0.255 4.595 4.340 0.000 0.000 0.273 109 L C 1.074 177.901 176.870 -0.071 0.000 1.141 109 L CA 0.862 55.672 54.840 -0.049 0.000 0.905 109 L CB 0.686 42.684 42.059 -0.101 0.000 1.202 109 L HN 0.932 nan 8.230 nan 0.000 0.473 110 A N 4.711 127.452 122.820 -0.132 0.000 1.901 110 A HA 0.053 4.373 4.320 0.000 0.000 0.210 110 A C 0.418 177.937 177.584 -0.108 0.000 1.208 110 A CA 0.676 52.663 52.037 -0.083 0.000 0.644 110 A CB 0.102 19.069 19.000 -0.055 0.000 0.863 110 A HN 0.785 nan 8.150 nan 0.000 0.454 111 D N -2.589 117.710 120.400 -0.168 0.000 2.836 111 D HA 0.432 5.072 4.640 0.000 0.000 0.215 111 D C -1.670 174.526 176.300 -0.173 0.000 1.255 111 D CA -0.238 53.681 54.000 -0.135 0.000 0.822 111 D CB 1.976 42.719 40.800 -0.094 0.000 1.656 111 D HN 0.196 nan 8.370 nan 0.000 0.511 112 V N 2.606 122.445 119.914 -0.125 0.000 2.709 112 V HA 0.799 4.919 4.120 0.000 0.000 0.308 112 V C -0.744 175.320 176.094 -0.050 0.000 1.062 112 V CA -0.079 62.159 62.300 -0.103 0.000 0.901 112 V CB 2.036 33.794 31.823 -0.109 0.000 1.003 112 V HN 0.820 nan 8.190 nan 0.000 0.425 113 T N 3.034 117.573 114.554 -0.025 0.000 2.855 113 T HA 0.660 5.011 4.350 0.000 0.000 0.281 113 T C -0.756 173.979 174.700 0.057 0.000 1.007 113 T CA -0.763 61.343 62.100 0.010 0.000 1.009 113 T CB 1.673 70.544 68.868 0.006 0.000 0.983 113 T HN 0.740 nan 8.240 nan 0.000 0.455 114 K N 2.148 122.601 120.400 0.089 0.000 2.545 114 K HA 0.540 4.860 4.320 0.000 0.000 0.252 114 K C -0.744 175.946 176.600 0.149 0.000 0.948 114 K CA -0.499 55.903 56.287 0.191 0.000 0.827 114 K CB 1.432 34.053 32.500 0.202 0.000 1.128 114 K HN 1.004 nan 8.250 nan 0.000 0.429 115 T N -0.412 114.208 114.554 0.111 0.000 2.907 115 T HA 0.357 4.707 4.350 0.000 0.000 0.290 115 T C 0.256 174.760 174.700 -0.326 0.000 1.066 115 T CA -0.874 61.189 62.100 -0.063 0.000 1.012 115 T CB 1.574 70.385 68.868 -0.095 0.000 1.184 115 T HN 0.533 nan 8.240 nan 0.000 0.522 116 E N -0.012 119.934 120.200 -0.423 0.000 2.394 116 E HA 0.225 4.575 4.350 0.000 0.000 0.191 116 E C 0.607 176.645 176.600 -0.938 0.000 1.044 116 E CA -0.475 55.436 56.400 -0.815 0.000 0.939 116 E CB -0.012 29.530 29.700 -0.263 0.000 1.089 116 E HN 0.805 nan 8.360 nan 0.000 0.456 117 G N 1.189 109.530 108.800 -0.765 0.000 2.977 117 G HA2 0.179 4.140 3.960 0.000 0.000 0.306 117 G HA3 0.179 4.140 3.960 0.000 0.000 0.306 117 G C -0.648 173.952 174.900 -0.500 0.000 0.885 117 G CA -0.295 44.523 45.100 -0.471 0.000 1.649 117 G HN 0.119 nan 8.290 nan 0.000 0.514 118 Y N 0.969 121.154 120.300 -0.192 0.000 2.310 118 Y HA 0.479 5.029 4.550 0.000 0.000 0.326 118 Y C 1.438 177.259 175.900 -0.131 0.000 1.151 118 Y CA -0.426 57.532 58.100 -0.238 0.000 1.195 118 Y CB 1.744 40.024 38.460 -0.300 0.000 1.210 118 Y HN 0.429 nan 8.280 nan 0.000 0.483 119 G N 2.348 111.181 108.800 0.055 0.000 3.152 119 G HA2 0.170 4.130 3.960 0.000 0.000 0.157 119 G HA3 0.170 4.130 3.960 0.000 0.000 0.157 119 G C -0.510 174.416 174.900 0.044 0.000 1.786 119 G CA -0.632 44.492 45.100 0.040 0.000 1.055 119 G HN 0.406 nan 8.290 nan 0.000 0.528 120 K N 1.575 122.004 120.400 0.047 0.000 2.211 120 K HA 0.218 4.538 4.320 0.000 0.000 0.275 120 K C -0.506 176.116 176.600 0.037 0.000 1.024 120 K CA -0.481 55.831 56.287 0.041 0.000 0.887 120 K CB 1.125 33.652 32.500 0.046 0.000 1.084 120 K HN 0.482 nan 8.250 nan 0.000 0.463 121 N N 1.288 120.000 118.700 0.020 0.000 2.747 121 N HA -0.167 4.573 4.740 0.000 0.000 0.249 121 N C 0.185 175.674 175.510 -0.034 0.000 1.107 121 N CA 1.184 54.238 53.050 0.008 0.000 0.707 121 N CB -1.305 37.200 38.487 0.029 0.000 1.054 121 N HN 1.106 nan 8.380 nan 0.000 0.555 122 G N 0.402 109.154 108.800 -0.080 0.000 2.392 122 G HA2 -0.271 3.689 3.960 0.000 0.000 0.290 122 G HA3 -0.271 3.689 3.960 0.000 0.000 0.290 122 G C 0.223 174.972 174.900 -0.251 0.000 1.032 122 G CA 0.579 45.521 45.100 -0.263 0.000 1.269 122 G HN 0.948 nan 8.290 nan 0.000 0.511 123 T N -0.988 113.518 114.554 -0.081 0.000 2.749 123 T HA 0.662 5.012 4.350 0.000 0.000 0.287 123 T C 0.256 174.965 174.700 0.015 0.000 0.970 123 T CA -0.860 61.241 62.100 0.001 0.000 0.980 123 T CB 1.293 70.198 68.868 0.061 0.000 0.924 123 T HN 0.298 nan 8.240 nan 0.000 0.456 124 F N 2.000 121.943 119.950 -0.011 0.000 2.459 124 F HA 0.433 4.960 4.527 0.000 0.000 0.346 124 F C 1.321 177.099 175.800 -0.036 0.000 1.128 124 F CA -0.017 57.991 58.000 0.012 0.000 1.268 124 F CB 1.148 40.129 39.000 -0.032 0.000 1.161 124 F HN 0.644 nan 8.300 nan 0.000 0.583 125 S N 3.005 118.796 115.700 0.152 0.000 2.383 125 S HA 0.321 4.791 4.470 0.000 0.000 0.196 125 S C -0.957 173.695 174.600 0.085 0.000 1.364 125 S CA -0.672 57.581 58.200 0.089 0.000 1.212 125 S CB -0.228 63.003 63.200 0.051 0.000 1.171 125 S HN 0.553 nan 8.310 nan 0.000 0.456 126 E N 2.064 122.322 120.200 0.097 0.000 2.393 126 E HA 0.491 4.841 4.350 0.000 0.000 0.265 126 E C -0.937 175.687 176.600 0.042 0.000 0.941 126 E CA -0.921 55.522 56.400 0.072 0.000 0.801 126 E CB 1.277 31.035 29.700 0.097 0.000 1.313 126 E HN 0.450 nan 8.360 nan 0.000 0.435 127 K N 0.935 121.342 120.400 0.012 0.000 2.235 127 K HA 0.522 4.842 4.320 0.000 0.000 0.266 127 K C -0.425 176.142 176.600 -0.055 0.000 0.980 127 K CA -0.412 55.866 56.287 -0.016 0.000 0.849 127 K CB 1.546 34.031 32.500 -0.024 0.000 1.098 127 K HN 0.365 nan 8.250 nan 0.000 0.445 128 I N 2.855 123.373 120.570 -0.087 0.000 2.354 128 I HA 0.210 4.380 4.170 0.000 0.000 0.286 128 I C -0.953 175.023 176.117 -0.234 0.000 1.007 128 I CA -0.156 61.031 61.300 -0.188 0.000 1.167 128 I CB 1.119 39.014 38.000 -0.175 0.000 1.320 128 I HN 0.533 nan 8.210 nan 0.000 0.458 129 T N 7.094 121.478 114.554 -0.283 0.000 2.829 129 T HA 0.515 4.865 4.350 0.000 0.000 0.282 129 T C -0.675 173.828 174.700 -0.329 0.000 0.990 129 T CA -0.141 61.834 62.100 -0.209 0.000 1.028 129 T CB 0.851 69.641 68.868 -0.131 0.000 0.951 129 T HN 0.265 nan 8.240 nan 0.000 0.460 130 F N 0.908 120.847 119.950 -0.019 0.000 2.546 130 F HA 0.390 4.917 4.527 0.000 0.000 0.320 130 F C 0.371 176.166 175.800 -0.010 0.000 1.076 130 F CA -1.088 56.920 58.000 0.014 0.000 0.928 130 F CB 1.778 40.822 39.000 0.074 0.000 1.189 130 F HN 0.406 nan 8.300 nan 0.000 0.465 131 D N 2.842 123.370 120.400 0.213 0.000 2.177 131 D HA 0.314 4.954 4.640 0.000 0.000 0.247 131 D C -0.205 176.155 176.300 0.101 0.000 1.063 131 D CA -0.141 53.924 54.000 0.108 0.000 0.867 131 D CB 1.856 42.699 40.800 0.071 0.000 1.168 131 D HN 0.136 nan 8.370 nan 0.000 0.445 132 I N 3.578 124.169 120.570 0.035 0.000 2.396 132 I HA 0.095 4.265 4.170 0.000 0.000 0.289 132 I C 1.498 177.618 176.117 0.005 0.000 1.056 132 I CA 0.043 61.340 61.300 -0.004 0.000 1.365 132 I CB 0.829 38.790 38.000 -0.065 0.000 1.407 132 I HN 0.353 nan 8.210 nan 0.000 0.509 133 I N 4.347 124.928 120.570 0.019 0.000 2.522 133 I HA -0.005 4.165 4.170 0.000 0.000 0.240 133 I C 0.549 176.675 176.117 0.016 0.000 1.078 133 I CA 1.076 62.378 61.300 0.002 0.000 1.422 133 I CB 0.158 38.138 38.000 -0.033 0.000 1.188 133 I HN 0.507 nan 8.210 nan 0.000 0.442 134 T N 2.129 116.720 114.554 0.062 0.000 2.937 134 T HA 0.250 4.600 4.350 0.000 0.000 0.297 134 T C -0.567 174.174 174.700 0.069 0.000 0.991 134 T CA -0.640 61.518 62.100 0.097 0.000 0.990 134 T CB 1.942 70.947 68.868 0.229 0.000 0.991 134 T HN -0.015 nan 8.240 nan 0.000 0.440 135 K N 2.814 123.164 120.400 -0.083 0.000 2.211 135 K HA 0.297 4.617 4.320 0.000 0.000 0.275 135 K C -0.818 175.679 176.600 -0.171 0.000 1.024 135 K CA -0.589 55.483 56.287 -0.358 0.000 0.887 135 K CB 0.630 32.801 32.500 -0.548 0.000 1.084 135 K HN 0.800 nan 8.250 nan 0.000 0.463 136 W N 3.525 124.898 121.300 0.122 0.000 3.091 136 W HA -0.283 4.377 4.660 0.000 0.000 0.448 136 W C -0.620 176.009 176.519 0.183 0.000 1.848 136 W CA -0.115 57.277 57.345 0.078 0.000 0.462 136 W CB -1.580 27.866 29.460 -0.023 0.000 2.859 136 W HN 0.568 nan 8.180 nan 0.000 0.422 137 Y N 0.310 120.880 120.300 0.450 0.000 2.534 137 Y HA 0.793 5.343 4.550 0.000 0.000 0.345 137 Y C -0.168 176.003 175.900 0.451 0.000 1.031 137 Y CA -1.494 56.840 58.100 0.391 0.000 1.022 137 Y CB 1.255 39.996 38.460 0.469 0.000 1.292 137 Y HN 0.246 nan 8.280 nan 0.000 0.459 138 T N 0.778 115.661 114.554 0.548 0.000 2.733 138 T HA 0.306 4.656 4.350 0.000 0.000 0.294 138 T C -1.334 173.697 174.700 0.551 0.000 0.956 138 T CA -0.388 61.984 62.100 0.453 0.000 0.987 138 T CB 0.191 69.229 68.868 0.284 0.000 0.920 138 T HN 0.713 nan 8.240 nan 0.000 0.470 139 Y N 3.159 123.713 120.300 0.424 0.000 2.518 139 Y HA 0.456 5.006 4.550 0.000 0.000 0.344 139 Y C 0.150 176.186 175.900 0.226 0.000 0.982 139 Y CA -0.627 57.641 58.100 0.280 0.000 1.234 139 Y CB 0.328 38.800 38.460 0.019 0.000 1.114 139 Y HN 0.796 nan 8.280 nan 0.000 0.515 140 E N 2.908 123.064 120.200 -0.073 0.000 2.359 140 E HA 0.217 4.567 4.350 0.000 0.000 0.266 140 E C -1.254 175.274 176.600 -0.119 0.000 0.920 140 E CA -1.491 54.883 56.400 -0.043 0.000 0.788 140 E CB 1.343 31.082 29.700 0.065 0.000 1.279 140 E HN 0.385 nan 8.360 nan 0.000 0.438 141 N N 2.089 120.768 118.700 -0.034 0.000 2.422 141 N HA 0.141 4.881 4.740 0.000 0.000 0.264 141 N C -1.311 174.236 175.510 0.062 0.000 1.063 141 N CA -0.183 52.873 53.050 0.009 0.000 0.959 141 N CB 0.542 39.045 38.487 0.027 0.000 1.087 141 N HN 0.356 nan 8.380 nan 0.000 0.483 142 L N 3.903 125.210 121.223 0.141 0.000 2.272 142 L HA 0.497 4.837 4.340 0.000 0.000 0.289 142 L C -0.764 176.252 176.870 0.242 0.000 1.032 142 L CA -0.026 54.924 54.840 0.184 0.000 0.810 142 L CB 0.592 42.788 42.059 0.228 0.000 1.205 142 L HN 0.523 nan 8.230 nan 0.000 0.422 143 T N 4.218 118.796 114.554 0.040 0.000 2.906 143 T HA 0.429 4.779 4.350 0.000 0.000 0.295 143 T C -0.207 174.187 174.700 -0.510 0.000 1.061 143 T CA -0.462 61.517 62.100 -0.201 0.000 1.000 143 T CB 1.521 70.252 68.868 -0.227 0.000 1.103 143 T HN 0.396 nan 8.240 nan 0.000 0.486 144 F N 0.344 119.574 119.950 -1.201 0.000 2.440 144 F HA 0.674 5.202 4.527 0.000 0.000 0.323 144 F C -0.375 175.094 175.800 -0.552 0.000 1.192 144 F CA -0.834 56.440 58.000 -1.210 0.000 1.252 144 F CB -0.101 37.855 39.000 -1.741 0.000 1.214 144 F HN 0.358 nan 8.300 nan 0.000 0.578 145 D N 0.475 120.643 120.400 -0.386 0.000 2.350 145 D HA 0.442 5.082 4.640 0.000 0.000 0.245 145 D C -1.189 175.041 176.300 -0.117 0.000 1.036 145 D CA -0.766 53.044 54.000 -0.317 0.000 0.848 145 D CB 1.760 42.451 40.800 -0.180 0.000 1.307 145 D HN 0.457 nan 8.370 nan 0.000 0.469 146 K N 1.127 121.448 120.400 -0.131 0.000 2.156 146 K HA 0.542 4.862 4.320 0.000 0.000 0.254 146 K C -1.090 175.497 176.600 -0.022 0.000 0.950 146 K CA -0.624 55.661 56.287 -0.003 0.000 0.849 146 K CB 0.840 33.349 32.500 0.014 0.000 1.100 146 K HN 0.337 nan 8.250 nan 0.000 0.434 147 I N 3.491 124.061 120.570 0.000 0.000 2.378 147 I HA 0.332 4.502 4.170 0.000 0.000 0.291 147 I C -0.309 175.800 176.117 -0.013 0.000 0.992 147 I CA -0.550 60.742 61.300 -0.014 0.000 1.154 147 I CB 1.337 39.327 38.000 -0.016 0.000 1.315 147 I HN 0.586 nan 8.210 nan 0.000 0.448 148 Q N 3.796 123.585 119.800 -0.018 0.000 2.309 148 Q HA 0.386 4.726 4.340 0.000 0.000 0.264 148 Q C -0.548 175.441 176.000 -0.018 0.000 1.008 148 Q CA -0.998 54.798 55.803 -0.012 0.000 0.853 148 Q CB 2.272 31.007 28.738 -0.006 0.000 1.314 148 Q HN 0.403 nan 8.270 nan 0.000 0.448 149 N N 0.728 119.420 118.700 -0.013 0.000 2.492 149 N HA 0.092 4.832 4.740 0.000 0.000 0.262 149 N C -0.141 175.383 175.510 0.023 0.000 1.202 149 N CA 0.280 53.315 53.050 -0.025 0.000 0.926 149 N CB 0.852 39.347 38.487 0.013 0.000 1.078 149 N HN 0.701 nan 8.380 nan 0.000 0.454 150 G N 1.471 110.280 108.800 0.015 0.000 2.527 150 G HA2 0.103 4.063 3.960 0.000 0.000 0.248 150 G HA3 0.103 4.063 3.960 0.000 0.000 0.248 150 G C -0.016 174.961 174.900 0.128 0.000 1.231 150 G CA -0.434 44.699 45.100 0.055 0.000 0.838 150 G HN 0.458 nan 8.290 nan 0.000 0.570 151 K N -0.160 120.296 120.400 0.092 0.000 2.355 151 K HA 0.215 4.535 4.320 0.000 0.000 0.270 151 K C -0.108 176.549 176.600 0.096 0.000 1.003 151 K CA -0.351 55.989 56.287 0.088 0.000 0.957 151 K CB 1.308 33.835 32.500 0.045 0.000 0.939 151 K HN 0.166 nan 8.250 nan 0.000 0.482 152 V N 4.624 124.571 119.914 0.055 0.000 2.432 152 V HA 0.252 4.372 4.120 0.000 0.000 0.271 152 V C 0.163 176.254 176.094 -0.006 0.000 1.046 152 V CA -0.362 61.941 62.300 0.006 0.000 0.945 152 V CB 0.199 31.959 31.823 -0.105 0.000 0.992 152 V HN 0.538 nan 8.190 nan 0.000 0.471 153 I N 3.591 124.160 120.570 -0.003 0.000 2.465 153 I HA 0.623 4.793 4.170 0.000 0.000 0.291 153 I C 0.526 176.632 176.117 -0.018 0.000 1.014 153 I CA -0.772 60.524 61.300 -0.007 0.000 1.093 153 I CB 1.897 39.898 38.000 0.003 0.000 1.267 153 I HN 0.644 nan 8.210 nan 0.000 0.431 154 A N 4.227 127.035 122.820 -0.019 0.000 2.492 154 A HA 0.509 4.829 4.320 0.000 0.000 0.254 154 A C 1.221 178.797 177.584 -0.013 0.000 1.091 154 A CA 0.815 52.840 52.037 -0.020 0.000 0.768 154 A CB -0.376 18.615 19.000 -0.015 0.000 1.028 154 A HN 1.270 nan 8.150 nan 0.000 0.498 155 G N 1.737 110.527 108.800 -0.016 0.000 2.336 155 G HA2 -0.315 3.645 3.960 0.000 0.000 0.233 155 G HA3 -0.315 3.645 3.960 0.000 0.000 0.233 155 G C 1.093 175.991 174.900 -0.003 0.000 1.053 155 G CA 0.763 45.859 45.100 -0.006 0.000 0.625 155 G HN 0.591 nan 8.290 nan 0.000 0.511 156 M N 0.676 120.272 119.600 -0.007 0.000 2.357 156 M HA 0.192 4.672 4.480 0.000 0.000 0.266 156 M C 1.045 177.340 176.300 -0.010 0.000 1.095 156 M CA 0.968 56.266 55.300 -0.004 0.000 1.156 156 M CB 0.112 32.711 32.600 -0.000 0.000 1.365 156 M HN 0.221 nan 8.290 nan 0.000 0.447 157 S N 0.872 116.558 115.700 -0.024 0.000 2.617 157 S HA 0.220 4.690 4.470 0.000 0.000 0.283 157 S C 0.002 174.519 174.600 -0.139 0.000 1.189 157 S CA -0.681 57.497 58.200 -0.038 0.000 1.036 157 S CB 1.633 64.830 63.200 -0.005 0.000 1.014 157 S HN 0.136 nan 8.310 nan 0.000 0.522 158 K N 2.669 122.938 120.400 -0.219 0.000 2.228 158 K HA 0.316 4.636 4.320 0.000 0.000 0.284 158 K C -0.803 175.520 176.600 -0.462 0.000 1.088 158 K CA 0.027 55.988 56.287 -0.542 0.000 0.941 158 K CB -0.757 31.302 32.500 -0.736 0.000 1.158 158 K HN 0.565 nan 8.250 nan 0.000 0.438 159 I N 0.413 120.692 120.570 -0.485 0.000 2.913 159 I HA 0.296 4.467 4.170 0.000 0.000 0.302 159 I C -1.426 174.476 176.117 -0.359 0.000 1.246 159 I CA -1.241 59.854 61.300 -0.343 0.000 1.010 159 I CB 1.396 39.296 38.000 -0.167 0.000 1.259 159 I HN 0.200 nan 8.210 nan 0.000 0.434 160 Y N 3.130 123.409 120.300 -0.034 0.000 2.804 160 Y HA 0.730 5.280 4.550 0.000 0.000 0.330 160 Y C 0.826 176.726 175.900 -0.001 0.000 1.092 160 Y CA -0.349 57.764 58.100 0.022 0.000 1.315 160 Y CB 1.068 39.545 38.460 0.029 0.000 1.188 160 Y HN 0.830 nan 8.280 nan 0.000 0.512 161 G N -0.054 108.799 108.800 0.088 0.000 2.887 161 G HA2 0.607 4.567 3.960 0.000 0.000 0.277 161 G HA3 0.607 4.567 3.960 0.000 0.000 0.277 161 G C 0.429 175.354 174.900 0.042 0.000 1.346 161 G CA -0.278 44.850 45.100 0.047 0.000 1.058 161 G HN 0.871 nan 8.290 nan 0.000 0.535 162 G N -0.758 108.056 108.800 0.023 0.000 2.556 162 G HA2 -0.040 3.920 3.960 0.000 0.000 0.283 162 G HA3 -0.040 3.920 3.960 0.000 0.000 0.283 162 G C 0.754 175.666 174.900 0.020 0.000 1.177 162 G CA 1.309 46.419 45.100 0.017 0.000 0.978 162 G HN 2.082 nan 8.290 nan 0.000 0.554 163 T N -0.102 114.463 114.554 0.018 0.000 2.888 163 T HA 0.615 4.965 4.350 0.000 0.000 0.301 163 T C 0.692 175.405 174.700 0.022 0.000 1.001 163 T CA 0.681 62.790 62.100 0.016 0.000 1.147 163 T CB 1.210 70.085 68.868 0.012 0.000 0.931 163 T HN 2.166 nan 8.240 nan 0.000 0.541 164 A N 4.854 127.683 122.820 0.015 0.000 2.498 164 A HA 0.466 4.786 4.320 0.000 0.000 0.239 164 A C -0.885 176.705 177.584 0.009 0.000 1.068 164 A CA -1.197 50.847 52.037 0.012 0.000 0.766 164 A CB -0.533 18.469 19.000 0.004 0.000 1.003 164 A HN 0.853 nan 8.150 nan 0.000 0.497 165 P HA 0.427 nan 4.420 nan 0.000 0.211 165 P C 0.300 177.615 177.300 0.024 0.000 1.856 165 P CA 0.700 63.798 63.100 -0.004 0.000 0.962 165 P CB -0.300 31.381 31.700 -0.031 0.000 1.785 166 G N 1.376 110.218 108.800 0.070 0.000 2.730 166 G HA2 -0.034 3.926 3.960 0.000 0.000 0.686 166 G HA3 -0.034 3.926 3.960 0.000 0.000 0.686 166 G C -1.076 173.930 174.900 0.176 0.000 1.343 166 G CA -0.625 44.569 45.100 0.157 0.000 0.826 166 G HN 0.843 nan 8.290 nan 0.000 0.582 167 N N -1.542 117.262 118.700 0.174 0.000 2.521 167 N HA 0.600 5.340 4.740 0.000 0.000 0.269 167 N C -0.958 174.586 175.510 0.058 0.000 1.079 167 N CA -0.690 52.417 53.050 0.094 0.000 0.980 167 N CB 1.252 39.758 38.487 0.030 0.000 1.667 167 N HN 1.659 nan 8.380 nan 0.000 0.498 168 Y N -0.171 120.053 120.300 -0.128 0.000 2.338 168 Y HA 0.627 5.177 4.550 0.000 0.000 0.333 168 Y C -1.196 174.597 175.900 -0.178 0.000 0.968 168 Y CA -0.977 56.977 58.100 -0.242 0.000 1.123 168 Y CB 1.673 39.837 38.460 -0.493 0.000 1.165 168 Y HN 0.315 nan 8.280 nan 0.000 0.452 169 K N 4.308 124.665 120.400 -0.072 0.000 2.159 169 K HA 0.275 4.595 4.320 0.000 0.000 0.266 169 K C -1.550 175.055 176.600 0.008 0.000 0.975 169 K CA -0.882 55.379 56.287 -0.044 0.000 0.865 169 K CB 1.656 34.160 32.500 0.008 0.000 1.087 169 K HN 0.757 nan 8.250 nan 0.000 0.446 170 Y N 2.646 122.972 120.300 0.044 0.000 2.486 170 Y HA 0.170 4.720 4.550 0.000 0.000 0.348 170 Y C 0.552 176.480 175.900 0.048 0.000 1.000 170 Y CA -0.184 57.972 58.100 0.094 0.000 1.253 170 Y CB 0.089 38.596 38.460 0.077 0.000 1.140 170 Y HN 0.368 nan 8.280 nan 0.000 0.526 171 I N 1.892 122.556 120.570 0.157 0.000 3.573 171 I HA 0.442 4.612 4.170 0.000 0.000 0.285 171 I C -0.456 175.710 176.117 0.081 0.000 1.203 171 I CA -1.537 59.819 61.300 0.094 0.000 1.033 171 I CB 1.085 39.118 38.000 0.055 0.000 1.348 171 I HN 0.162 nan 8.210 nan 0.000 0.525 172 K N 0.831 121.261 120.400 0.050 0.000 2.404 172 K HA 0.555 4.875 4.320 0.000 0.000 0.257 172 K C 0.120 176.732 176.600 0.021 0.000 1.026 172 K CA 0.499 56.808 56.287 0.036 0.000 0.951 172 K CB 0.458 32.975 32.500 0.029 0.000 1.203 172 K HN 0.760 nan 8.250 nan 0.000 0.446 173 G N 1.740 110.548 108.800 0.013 0.000 2.490 173 G HA2 -0.395 3.565 3.960 0.000 0.000 0.214 173 G HA3 -0.395 3.565 3.960 0.000 0.000 0.214 173 G C 1.046 175.943 174.900 -0.004 0.000 1.151 173 G CA 0.544 45.645 45.100 0.002 0.000 0.684 173 G HN 0.617 nan 8.290 nan 0.000 0.518 174 T N -0.848 113.708 114.554 0.003 0.000 2.939 174 T HA 0.325 4.675 4.350 0.000 0.000 0.254 174 T C 2.026 176.723 174.700 -0.005 0.000 1.041 174 T CA 1.710 63.810 62.100 -0.000 0.000 1.142 174 T CB -0.276 68.596 68.868 0.006 0.000 0.874 174 T HN 1.741 nan 8.240 nan 0.000 0.452 175 S N 1.929 117.634 115.700 0.009 0.000 4.080 175 S HA -0.284 4.186 4.470 0.000 0.000 0.538 175 S C 0.190 174.805 174.600 0.025 0.000 0.923 175 S CA 1.824 60.035 58.200 0.019 0.000 3.397 175 S CB -1.472 61.733 63.200 0.007 0.000 2.351 175 S HN 1.071 nan 8.310 nan 0.000 0.498 176 Y N 1.000 121.205 120.300 -0.160 0.000 2.338 176 Y HA 0.685 5.235 4.550 0.000 0.000 0.333 176 Y C -0.392 175.344 175.900 -0.273 0.000 0.968 176 Y CA -0.170 57.781 58.100 -0.249 0.000 1.123 176 Y CB 1.503 39.741 38.460 -0.370 0.000 1.165 176 Y HN 0.538 nan 8.280 nan 0.000 0.452 177 T N 1.623 116.103 114.554 -0.124 0.000 2.812 177 T HA 0.447 4.797 4.350 0.000 0.000 0.282 177 T C -0.945 173.724 174.700 -0.051 0.000 0.990 177 T CA -0.678 61.348 62.100 -0.123 0.000 0.960 177 T CB 0.362 69.206 68.868 -0.041 0.000 0.948 177 T HN 0.565 nan 8.240 nan 0.000 0.438 178 Y N 3.271 123.601 120.300 0.050 0.000 2.717 178 Y HA 0.107 4.657 4.550 0.000 0.000 0.330 178 Y C 1.769 177.696 175.900 0.046 0.000 1.217 178 Y CA -0.412 57.728 58.100 0.067 0.000 1.506 178 Y CB 0.078 38.544 38.460 0.011 0.000 1.268 178 Y HN 0.861 nan 8.280 nan 0.000 0.561 179 Y N 1.608 121.977 120.300 0.116 0.000 2.114 179 Y HA 0.178 4.728 4.550 0.000 0.000 0.284 179 Y C 1.222 177.156 175.900 0.058 0.000 1.143 179 Y CA 0.932 59.066 58.100 0.057 0.000 1.135 179 Y CB -0.436 38.041 38.460 0.027 0.000 0.980 179 Y HN 0.581 nan 8.280 nan 0.000 0.499 180 G N -0.767 107.467 108.800 -0.943 0.000 2.562 180 G HA2 0.451 4.411 3.960 0.000 0.000 0.190 180 G HA3 0.451 4.411 3.960 0.000 0.000 0.190 180 G C -1.717 172.789 174.900 -0.658 0.000 1.196 180 G CA -0.755 43.922 45.100 -0.704 0.000 0.986 180 G HN 0.190 nan 8.290 nan 0.000 0.512 181 E N 0.158 120.078 120.200 -0.466 0.000 2.314 181 E HA 0.480 4.830 4.350 0.000 0.000 0.272 181 E C -0.610 175.907 176.600 -0.138 0.000 0.884 181 E CA -0.691 55.555 56.400 -0.257 0.000 0.753 181 E CB 2.248 31.852 29.700 -0.160 0.000 1.213 181 E HN 0.631 nan 8.360 nan 0.000 0.432 182 S N 2.230 117.909 115.700 -0.035 0.000 2.515 182 S HA 0.073 4.544 4.470 0.000 0.000 0.285 182 S C 0.197 174.802 174.600 0.008 0.000 1.265 182 S CA -0.208 58.014 58.200 0.038 0.000 1.079 182 S CB 0.384 63.619 63.200 0.059 0.000 0.877 182 S HN 0.743 nan 8.310 nan 0.000 0.493 183 D N 1.034 121.446 120.400 0.020 0.000 2.990 183 D HA -0.182 4.458 4.640 0.000 0.000 0.245 183 D C -0.128 176.167 176.300 -0.008 0.000 1.120 183 D CA 0.543 54.548 54.000 0.009 0.000 0.838 183 D CB -1.390 39.415 40.800 0.008 0.000 1.000 183 D HN 0.635 nan 8.370 nan 0.000 0.420 184 I N 1.011 121.574 120.570 -0.013 0.000 3.111 184 I HA 0.014 4.184 4.170 0.000 0.000 0.272 184 I C 1.667 177.780 176.117 -0.006 0.000 1.268 184 I CA 0.729 62.014 61.300 -0.025 0.000 1.467 184 I CB 0.004 37.979 38.000 -0.042 0.000 1.087 184 I HN 0.323 nan 8.210 nan 0.000 0.467 185 D N 0.405 120.808 120.400 0.005 0.000 2.350 185 D HA -0.179 4.461 4.640 0.000 0.000 0.216 185 D C 2.329 178.635 176.300 0.010 0.000 0.968 185 D CA 0.780 54.788 54.000 0.014 0.000 0.894 185 D CB 0.068 40.878 40.800 0.017 0.000 0.909 185 D HN 0.451 nan 8.370 nan 0.000 0.520 186 R N -0.414 120.087 120.500 0.002 0.000 2.119 186 R HA -0.013 4.327 4.340 0.000 0.000 0.222 186 R C 0.276 176.577 176.300 0.003 0.000 1.088 186 R CA 0.256 56.355 56.100 -0.002 0.000 0.984 186 R CB -0.315 29.982 30.300 -0.006 0.000 0.884 186 R HN 0.077 nan 8.270 nan 0.000 0.447 187 L N 3.339 124.564 121.223 0.005 0.000 2.361 187 L HA 0.187 4.527 4.340 0.000 0.000 0.278 187 L C -0.163 176.728 176.870 0.035 0.000 1.113 187 L CA 0.439 55.287 54.840 0.012 0.000 0.849 187 L CB 0.877 42.935 42.059 -0.001 0.000 1.155 187 L HN 0.365 nan 8.230 nan 0.000 0.452 188 S N 4.508 120.239 115.700 0.052 0.000 2.572 188 S HA 0.677 5.147 4.470 0.000 0.000 0.274 188 S C -0.661 174.001 174.600 0.103 0.000 1.150 188 S CA -1.031 57.224 58.200 0.092 0.000 0.944 188 S CB 2.677 65.914 63.200 0.062 0.000 1.071 188 S HN 0.618 nan 8.310 nan 0.000 0.479 189 R N 1.818 122.362 120.500 0.073 0.000 2.439 189 R HA 0.388 4.728 4.340 0.000 0.000 0.310 189 R C -1.768 174.558 176.300 0.043 0.000 0.955 189 R CA -0.636 55.515 56.100 0.084 0.000 0.853 189 R CB 0.913 31.238 30.300 0.043 0.000 1.171 189 R HN 0.800 nan 8.270 nan 0.000 0.449 190 W N 4.148 125.451 121.300 0.004 0.000 2.085 190 W HA 0.178 4.838 4.660 0.000 0.000 0.392 190 W C 0.052 176.545 176.519 -0.044 0.000 0.862 190 W CA -0.393 56.937 57.345 -0.025 0.000 1.542 190 W CB 0.363 29.744 29.460 -0.132 0.000 1.672 190 W HN 0.318 nan 8.180 nan 0.000 0.309 191 D N 2.215 122.678 120.400 0.106 0.000 2.425 191 D HA 0.138 4.778 4.640 0.000 0.000 0.247 191 D C -0.428 175.922 176.300 0.084 0.000 1.147 191 D CA 0.235 54.281 54.000 0.075 0.000 0.879 191 D CB 0.821 41.640 40.800 0.031 0.000 1.179 191 D HN 0.203 nan 8.370 nan 0.000 0.456 192 I N 4.366 124.990 120.570 0.091 0.000 2.382 192 I HA 0.172 4.342 4.170 0.000 0.000 0.285 192 I C 1.415 177.578 176.117 0.077 0.000 1.007 192 I CA -0.433 60.923 61.300 0.094 0.000 1.142 192 I CB 1.569 39.645 38.000 0.127 0.000 1.289 192 I HN 0.189 nan 8.210 nan 0.000 0.453 193 K N 3.633 124.071 120.400 0.064 0.000 2.276 193 K HA 0.221 4.541 4.320 0.000 0.000 0.198 193 K C 0.164 176.795 176.600 0.052 0.000 1.052 193 K CA 0.479 56.797 56.287 0.052 0.000 0.984 193 K CB 0.565 33.090 32.500 0.041 0.000 0.836 193 K HN 0.496 nan 8.250 nan 0.000 0.490 194 E N 1.032 121.269 120.200 0.062 0.000 2.312 194 E HA 0.112 4.462 4.350 0.000 0.000 0.267 194 E C -1.155 175.488 176.600 0.071 0.000 0.894 194 E CA -0.474 55.962 56.400 0.061 0.000 0.773 194 E CB 1.920 31.660 29.700 0.067 0.000 1.241 194 E HN 0.068 nan 8.360 nan 0.000 0.432 195 E N 2.200 122.437 120.200 0.061 0.000 2.415 195 E HA 0.111 4.461 4.350 0.000 0.000 0.260 195 E C -0.415 176.255 176.600 0.116 0.000 1.016 195 E CA -0.176 56.264 56.400 0.066 0.000 0.924 195 E CB 0.120 29.843 29.700 0.039 0.000 0.961 195 E HN 0.343 nan 8.360 nan 0.000 0.459 196 I N 2.460 123.116 120.570 0.144 0.000 2.498 196 I HA 0.294 4.464 4.170 0.000 0.000 0.301 196 I C 0.203 176.505 176.117 0.309 0.000 0.984 196 I CA -0.450 60.991 61.300 0.234 0.000 1.204 196 I CB 1.146 39.266 38.000 0.200 0.000 1.362 196 I HN 0.569 nan 8.210 nan 0.000 0.471 197 F N 2.772 122.786 119.950 0.106 0.000 2.694 197 F HA 0.519 5.046 4.527 0.000 0.000 0.292 197 F C 0.467 176.324 175.800 0.095 0.000 1.121 197 F CA 0.355 58.404 58.000 0.081 0.000 1.352 197 F CB -0.163 38.861 39.000 0.041 0.000 1.107 197 F HN 0.697 nan 8.300 nan 0.000 0.597 198 S N 0.537 116.099 115.700 -0.231 0.000 2.567 198 S HA 0.682 5.152 4.470 0.000 0.000 0.270 198 S C -1.235 173.415 174.600 0.083 0.000 1.152 198 S CA -0.759 57.300 58.200 -0.235 0.000 0.835 198 S CB 1.816 64.677 63.200 -0.565 0.000 1.115 198 S HN 0.599 nan 8.310 nan 0.000 0.459 199 F N -0.912 119.023 119.950 -0.026 0.000 2.654 199 F HA 0.763 5.290 4.527 0.000 0.000 0.308 199 F C -0.928 174.917 175.800 0.075 0.000 1.108 199 F CA -1.154 56.899 58.000 0.088 0.000 0.957 199 F CB 1.943 41.079 39.000 0.226 0.000 1.309 199 F HN 0.692 nan 8.300 nan 0.000 0.446 200 M N 3.378 123.127 119.600 0.247 0.000 2.065 200 M HA 0.487 4.967 4.480 0.000 0.000 0.308 200 M C -0.777 175.499 176.300 -0.040 0.000 0.939 200 M CA -0.075 55.268 55.300 0.073 0.000 0.890 200 M CB 0.461 33.128 32.600 0.112 0.000 1.383 200 M HN 1.046 nan 8.290 nan 0.000 0.381 201 G N 4.141 112.817 108.800 -0.206 0.000 2.367 201 G HA2 0.637 4.597 3.960 0.000 0.000 0.314 201 G HA3 0.637 4.597 3.960 0.000 0.000 0.314 201 G C -0.891 173.696 174.900 -0.522 0.000 1.130 201 G CA -0.495 44.090 45.100 -0.858 0.000 0.864 201 G HN 0.703 nan 8.290 nan 0.000 0.486 202 I N 2.141 122.395 120.570 -0.525 0.000 2.428 202 I HA 0.258 4.428 4.170 0.000 0.000 0.279 202 I C -0.264 175.547 176.117 -0.510 0.000 1.040 202 I CA -0.186 60.861 61.300 -0.423 0.000 1.171 202 I CB 1.294 39.063 38.000 -0.384 0.000 1.312 202 I HN 0.179 nan 8.210 nan 0.000 0.470 203 L N 6.028 127.007 121.223 -0.407 0.000 2.289 203 L HA 0.473 4.813 4.340 0.000 0.000 0.285 203 L C -0.998 175.675 176.870 -0.328 0.000 1.049 203 L CA -0.672 54.017 54.840 -0.253 0.000 0.804 203 L CB 0.306 42.324 42.059 -0.067 0.000 1.195 203 L HN 0.367 nan 8.230 nan 0.000 0.428 204 Y N 3.206 123.549 120.300 0.071 0.000 2.417 204 Y HA 0.412 4.962 4.550 0.000 0.000 0.336 204 Y C -2.218 173.718 175.900 0.059 0.000 0.961 204 Y CA -2.714 55.437 58.100 0.086 0.000 1.215 204 Y CB 0.764 39.267 38.460 0.071 0.000 1.120 204 Y HN 0.411 nan 8.280 nan 0.000 0.499 205 P HA 0.206 nan 4.420 nan 0.000 0.274 205 P C 0.196 177.551 177.300 0.091 0.000 1.237 205 P CA -0.459 62.699 63.100 0.096 0.000 0.793 205 P CB 1.737 33.475 31.700 0.063 0.000 0.977 206 K N 0.535 120.972 120.400 0.061 0.000 2.159 206 K HA 0.225 4.545 4.320 0.000 0.000 0.210 206 K C 0.271 176.892 176.600 0.035 0.000 1.026 206 K CA 0.477 56.791 56.287 0.046 0.000 0.959 206 K CB -0.099 32.420 32.500 0.032 0.000 0.890 206 K HN 0.288 nan 8.250 nan 0.000 0.459 207 L N 3.111 124.350 121.223 0.027 0.000 2.317 207 L HA 0.376 4.716 4.340 0.000 0.000 0.281 207 L C -2.355 174.527 176.870 0.020 0.000 1.024 207 L CA -2.317 52.535 54.840 0.020 0.000 0.810 207 L CB 1.534 43.600 42.059 0.013 0.000 1.240 207 L HN 0.133 nan 8.230 nan 0.000 0.427 208 P HA 0.183 nan 4.420 nan 0.000 0.278 208 P C -0.591 176.715 177.300 0.012 0.000 1.238 208 P CA -0.300 62.809 63.100 0.015 0.000 0.794 208 P CB 1.176 32.883 31.700 0.013 0.000 0.955 209 K N -1.820 118.587 120.400 0.012 0.000 3.553 209 K HA -0.073 4.247 4.320 0.000 0.000 0.303 209 K C -0.255 176.349 176.600 0.006 0.000 1.327 209 K CA 1.107 57.399 56.287 0.009 0.000 0.983 209 K CB -2.259 30.244 32.500 0.006 0.000 1.275 209 K HN 0.557 nan 8.250 nan 0.000 0.453 210 T N 2.564 117.123 114.554 0.008 0.000 2.779 210 T HA 0.315 4.666 4.350 0.000 0.000 0.280 210 T C -2.596 172.108 174.700 0.007 0.000 0.987 210 T CA -1.466 60.636 62.100 0.003 0.000 0.966 210 T CB 1.674 70.543 68.868 0.002 0.000 0.933 210 T HN -0.102 nan 8.240 nan 0.000 0.442 211 P HA 0.220 nan 4.420 nan 0.000 0.260 211 P C -1.105 176.199 177.300 0.006 0.000 1.185 211 P CA -0.108 62.989 63.100 -0.006 0.000 0.763 211 P CB 0.168 31.846 31.700 -0.038 0.000 0.776 212 A N 3.215 126.064 122.820 0.048 0.000 2.343 212 A HA 0.860 5.180 4.320 0.000 0.000 0.316 212 A C 0.322 177.984 177.584 0.129 0.000 1.104 212 A CA 0.040 52.117 52.037 0.066 0.000 0.768 212 A CB 1.594 20.636 19.000 0.071 0.000 1.213 212 A HN 0.726 nan 8.150 nan 0.000 0.456 213 G N -0.425 108.420 108.800 0.075 0.000 2.404 213 G HA2 0.575 4.535 3.960 0.000 0.000 0.253 213 G HA3 0.575 4.535 3.960 0.000 0.000 0.253 213 G C -0.886 174.002 174.900 -0.021 0.000 1.253 213 G CA 0.315 45.476 45.100 0.101 0.000 0.917 213 G HN 2.075 nan 8.290 nan 0.000 0.480 214 V N -1.532 118.351 119.914 -0.052 0.000 2.769 214 V HA 0.983 5.103 4.120 0.000 0.000 0.312 214 V C -0.296 175.606 176.094 -0.320 0.000 1.061 214 V CA -0.796 61.351 62.300 -0.255 0.000 0.931 214 V CB 1.559 33.169 31.823 -0.354 0.000 1.010 214 V HN 1.340 nan 8.190 nan 0.000 0.433 215 R N 2.220 122.421 120.500 -0.499 0.000 2.686 215 R HA 0.745 5.085 4.340 0.000 0.000 0.286 215 R C -2.014 173.895 176.300 -0.651 0.000 0.969 215 R CA -0.612 55.248 56.100 -0.400 0.000 0.898 215 R CB 1.990 32.146 30.300 -0.240 0.000 1.183 215 R HN 0.581 nan 8.270 nan 0.000 0.456 216 F N 2.429 122.148 119.950 -0.385 0.000 2.482 216 F HA 0.488 5.015 4.527 0.000 0.000 0.331 216 F C -0.283 175.122 175.800 -0.659 0.000 1.115 216 F CA -0.919 56.771 58.000 -0.516 0.000 0.955 216 F CB 1.884 40.512 39.000 -0.619 0.000 1.136 216 F HN 0.185 nan 8.300 nan 0.000 0.452 217 L N 3.069 124.184 121.223 -0.180 0.000 2.334 217 L HA 0.473 4.813 4.340 0.000 0.000 0.273 217 L C -0.316 176.710 176.870 0.262 0.000 1.013 217 L CA -1.067 53.756 54.840 -0.028 0.000 0.816 217 L CB 1.504 43.557 42.059 -0.011 0.000 1.278 217 L HN 0.584 nan 8.230 nan 0.000 0.431 218 D N -0.203 120.414 120.400 0.361 0.000 2.440 218 D HA 0.004 4.644 4.640 0.000 0.000 0.269 218 D C 0.590 176.986 176.300 0.160 0.000 1.249 218 D CA -0.401 53.793 54.000 0.324 0.000 1.055 218 D CB 0.343 41.292 40.800 0.249 0.000 1.104 218 D HN 0.616 nan 8.370 nan 0.000 0.561 219 D N -0.534 119.930 120.400 0.107 0.000 2.263 219 D HA -0.169 4.471 4.640 0.000 0.000 0.208 219 D C 1.674 178.008 176.300 0.056 0.000 0.971 219 D CA 0.936 54.977 54.000 0.069 0.000 0.867 219 D CB -0.677 40.152 40.800 0.047 0.000 0.929 219 D HN 0.690 nan 8.370 nan 0.000 0.492 220 I N -4.806 115.801 120.570 0.061 0.000 3.928 220 I HA 0.493 4.663 4.170 0.000 0.000 0.335 220 I C 1.197 177.341 176.117 0.046 0.000 1.325 220 I CA 0.077 61.405 61.300 0.047 0.000 1.107 220 I CB 0.168 38.193 38.000 0.040 0.000 1.014 220 I HN 0.026 nan 8.210 nan 0.000 0.400 221 G N 1.906 110.740 108.800 0.056 0.000 2.149 221 G HA2 -0.240 3.720 3.960 0.000 0.000 0.235 221 G HA3 -0.240 3.720 3.960 0.000 0.000 0.235 221 G C -0.506 174.419 174.900 0.041 0.000 1.018 221 G CA -0.283 44.843 45.100 0.042 0.000 0.728 221 G HN 0.497 nan 8.290 nan 0.000 0.508 222 N N 0.509 119.251 118.700 0.071 0.000 2.400 222 N HA 0.328 5.068 4.740 0.000 0.000 0.288 222 N C -0.289 175.273 175.510 0.086 0.000 1.024 222 N CA -0.456 52.637 53.050 0.072 0.000 0.894 222 N CB 1.575 40.113 38.487 0.086 0.000 1.173 222 N HN 0.487 nan 8.380 nan 0.000 0.487 223 E N 1.895 122.109 120.200 0.024 0.000 2.344 223 E HA -0.019 4.331 4.350 0.000 0.000 0.270 223 E C -0.090 176.531 176.600 0.035 0.000 1.021 223 E CA -0.009 56.360 56.400 -0.052 0.000 0.887 223 E CB 0.505 30.165 29.700 -0.067 0.000 0.997 223 E HN 0.616 nan 8.360 nan 0.000 0.429 224 Y N 1.809 122.155 120.300 0.078 0.000 2.535 224 Y HA 0.370 4.920 4.550 0.000 0.000 0.264 224 Y C 0.667 176.621 175.900 0.090 0.000 1.087 224 Y CA -0.349 57.794 58.100 0.072 0.000 1.285 224 Y CB 0.623 39.121 38.460 0.062 0.000 1.200 224 Y HN 0.313 nan 8.280 nan 0.000 0.514 225 T N 0.308 114.832 114.554 -0.051 0.000 2.840 225 T HA 0.781 5.131 4.350 0.000 0.000 0.317 225 T C -2.067 172.655 174.700 0.037 0.000 1.401 225 T CA -0.108 62.035 62.100 0.071 0.000 1.028 225 T CB 1.492 70.473 68.868 0.188 0.000 1.317 225 T HN 0.680 nan 8.240 nan 0.000 0.495 226 A N 3.398 126.240 122.820 0.037 0.000 2.491 226 A HA 0.622 4.943 4.320 0.000 0.000 0.293 226 A C -1.362 176.133 177.584 -0.148 0.000 1.047 226 A CA -0.669 51.355 52.037 -0.022 0.000 0.735 226 A CB 0.935 19.889 19.000 -0.077 0.000 1.281 226 A HN 0.673 nan 8.150 nan 0.000 0.398 227 I N 2.876 123.346 120.570 -0.166 0.000 2.307 227 I HA 0.517 4.687 4.170 0.000 0.000 0.287 227 I C -0.185 175.739 176.117 -0.320 0.000 1.054 227 I CA -0.609 60.494 61.300 -0.328 0.000 1.218 227 I CB 0.276 38.190 38.000 -0.144 0.000 1.398 227 I HN 0.346 nan 8.210 nan 0.000 0.475 228 V N 7.878 127.464 119.914 -0.546 0.000 2.841 228 V HA 0.629 4.749 4.120 0.000 0.000 0.310 228 V C -1.394 174.312 176.094 -0.646 0.000 1.090 228 V CA -0.504 61.555 62.300 -0.403 0.000 0.930 228 V CB 2.785 34.483 31.823 -0.208 0.000 1.014 228 V HN 0.448 nan 8.190 nan 0.000 0.425 229 F N 4.716 124.604 119.950 -0.103 0.000 2.540 229 F HA 0.571 5.098 4.527 0.000 0.000 0.317 229 F C 0.088 175.841 175.800 -0.079 0.000 1.104 229 F CA -0.808 57.127 58.000 -0.109 0.000 0.913 229 F CB 2.143 41.096 39.000 -0.077 0.000 1.170 229 F HN 0.449 nan 8.300 nan 0.000 0.450 230 K N 0.751 121.201 120.400 0.083 0.000 2.423 230 K HA 0.431 4.751 4.320 0.000 0.000 0.234 230 K C -0.611 176.016 176.600 0.044 0.000 1.051 230 K CA -0.546 55.765 56.287 0.041 0.000 1.021 230 K CB 0.653 33.153 32.500 0.000 0.000 1.474 230 K HN 0.654 nan 8.250 nan 0.000 0.474 231 T N -0.611 113.970 114.554 0.045 0.000 2.922 231 T HA 0.185 4.535 4.350 0.000 0.000 0.285 231 T C 0.704 175.411 174.700 0.011 0.000 1.005 231 T CA -0.598 61.515 62.100 0.021 0.000 1.061 231 T CB 1.567 70.437 68.868 0.002 0.000 1.007 231 T HN 0.386 nan 8.240 nan 0.000 0.502 232 E N 0.777 120.979 120.200 0.003 0.000 2.107 232 E HA 0.094 4.444 4.350 0.000 0.000 0.191 232 E C 0.470 177.071 176.600 0.001 0.000 0.982 232 E CA 1.164 57.565 56.400 0.002 0.000 0.809 232 E CB -0.017 29.682 29.700 -0.001 0.000 0.756 232 E HN 0.714 nan 8.360 nan 0.000 0.459 233 Q N -1.124 118.674 119.800 -0.003 0.000 2.416 233 Q HA 0.438 4.778 4.340 0.000 0.000 0.279 233 Q C -1.088 174.913 176.000 0.001 0.000 1.101 233 Q CA -0.788 55.015 55.803 -0.001 0.000 0.830 233 Q CB 2.541 31.276 28.738 -0.005 0.000 1.402 233 Q HN -0.125 nan 8.270 nan 0.000 0.445 234 V N 2.054 121.974 119.914 0.010 0.000 2.446 234 V HA 0.064 4.184 4.120 0.000 0.000 0.276 234 V C 0.001 176.106 176.094 0.017 0.000 1.030 234 V CA -0.495 61.817 62.300 0.020 0.000 1.033 234 V CB -0.192 31.650 31.823 0.032 0.000 0.993 234 V HN 0.553 nan 8.190 nan 0.000 0.477 235 Q N 2.849 122.653 119.800 0.006 0.000 2.340 235 Q HA 0.169 4.509 4.340 0.000 0.000 0.249 235 Q C 0.678 176.706 176.000 0.046 0.000 0.957 235 Q CA -0.332 55.465 55.803 -0.011 0.000 0.882 235 Q CB 1.119 29.818 28.738 -0.065 0.000 1.235 235 Q HN 0.696 nan 8.270 nan 0.000 0.439 236 D N 0.650 121.086 120.400 0.060 0.000 2.144 236 D HA -0.079 4.561 4.640 0.000 0.000 0.199 236 D C 0.151 176.656 176.300 0.343 0.000 0.984 236 D CA 1.599 55.716 54.000 0.195 0.000 0.834 236 D CB 0.025 40.961 40.800 0.226 0.000 0.955 236 D HN 0.566 nan 8.370 nan 0.000 0.465 237 Y N -2.698 117.643 120.300 0.069 0.000 2.620 237 Y HA 0.486 5.036 4.550 0.000 0.000 0.331 237 Y C -1.703 174.150 175.900 -0.079 0.000 1.173 237 Y CA -1.371 56.657 58.100 -0.120 0.000 1.076 237 Y CB 0.586 38.820 38.460 -0.376 0.000 1.336 237 Y HN -0.292 nan 8.280 nan 0.000 0.459 238 I N 4.033 124.577 120.570 -0.043 0.000 2.359 238 I HA 0.334 4.504 4.170 0.000 0.000 0.284 238 I C -0.942 175.161 176.117 -0.024 0.000 1.018 238 I CA -0.669 60.569 61.300 -0.103 0.000 1.173 238 I CB 1.591 39.459 38.000 -0.219 0.000 1.326 238 I HN 0.630 nan 8.210 nan 0.000 0.462 239 L N 8.563 129.837 121.223 0.085 0.000 2.260 239 L HA 0.497 4.837 4.340 0.000 0.000 0.289 239 L C -0.451 176.419 176.870 -0.001 0.000 1.057 239 L CA -0.460 54.425 54.840 0.074 0.000 0.811 239 L CB 0.692 42.869 42.059 0.196 0.000 1.184 239 L HN 0.590 nan 8.230 nan 0.000 0.429 240 I N 3.528 124.065 120.570 -0.056 0.000 2.465 240 I HA 0.564 4.734 4.170 0.000 0.000 0.291 240 I C -1.128 174.873 176.117 -0.194 0.000 1.014 240 I CA -0.277 60.967 61.300 -0.094 0.000 1.093 240 I CB 1.763 39.826 38.000 0.106 0.000 1.267 240 I HN 0.500 nan 8.210 nan 0.000 0.431 241 N N 3.764 122.258 118.700 -0.344 0.000 2.399 241 N HA 0.331 5.071 4.740 0.000 0.000 0.284 241 N C 0.358 175.592 175.510 -0.460 0.000 1.025 241 N CA -0.035 52.825 53.050 -0.318 0.000 0.885 241 N CB 1.909 40.279 38.487 -0.195 0.000 1.339 241 N HN 0.827 nan 8.380 nan 0.000 0.487 242 T N -1.093 113.166 114.554 -0.492 0.000 3.129 242 T HA -0.008 4.342 4.350 0.000 0.000 0.251 242 T C 0.535 175.072 174.700 -0.271 0.000 1.117 242 T CA -0.229 61.613 62.100 -0.431 0.000 1.034 242 T CB -0.174 68.228 68.868 -0.777 0.000 0.968 242 T HN 0.453 nan 8.240 nan 0.000 0.526 243 D N 2.584 122.829 120.400 -0.258 0.000 2.533 243 D HA -0.059 4.581 4.640 0.000 0.000 0.236 243 D C 1.733 177.941 176.300 -0.154 0.000 1.137 243 D CA 0.371 54.238 54.000 -0.223 0.000 0.867 243 D CB 1.615 42.324 40.800 -0.152 0.000 1.170 243 D HN 0.158 nan 8.370 nan 0.000 0.474 244 V N 2.810 122.632 119.914 -0.155 0.000 2.295 244 V HA -0.221 3.900 4.120 0.000 0.000 0.246 244 V C 1.779 177.813 176.094 -0.099 0.000 1.049 244 V CA 1.465 63.708 62.300 -0.096 0.000 1.024 244 V CB -0.580 31.194 31.823 -0.081 0.000 0.648 244 V HN 0.505 nan 8.190 nan 0.000 0.447 245 N N 1.816 120.415 118.700 -0.169 0.000 2.120 245 N HA -0.102 4.638 4.740 0.000 0.000 0.188 245 N C 0.867 176.368 175.510 -0.014 0.000 1.024 245 N CA 1.903 54.853 53.050 -0.167 0.000 0.852 245 N CB -0.336 37.854 38.487 -0.494 0.000 1.003 245 N HN 0.922 nan 8.380 nan 0.000 0.424 246 D N 0.290 120.709 120.400 0.032 0.000 2.613 246 D HA 0.063 4.703 4.640 0.000 0.000 0.312 246 D C -0.739 175.548 176.300 -0.022 0.000 1.202 246 D CA -0.260 53.772 54.000 0.054 0.000 0.825 246 D CB -0.238 40.647 40.800 0.141 0.000 1.113 246 D HN -0.013 nan 8.370 nan 0.000 0.502 247 E N 0.624 120.797 120.200 -0.046 0.000 2.417 247 E HA 0.148 4.498 4.350 0.000 0.000 0.261 247 E C -0.662 175.847 176.600 -0.151 0.000 1.000 247 E CA 0.557 56.894 56.400 -0.105 0.000 0.919 247 E CB 0.702 30.423 29.700 0.034 0.000 0.955 247 E HN 0.238 nan 8.360 nan 0.000 0.455 248 T N 4.458 118.802 114.554 -0.350 0.000 2.879 248 T HA 0.341 4.691 4.350 0.000 0.000 0.290 248 T C -1.276 173.155 174.700 -0.447 0.000 0.993 248 T CA -0.512 61.444 62.100 -0.240 0.000 0.975 248 T CB 0.414 69.220 68.868 -0.103 0.000 0.981 248 T HN 0.305 nan 8.240 nan 0.000 0.439 249 Y N 2.938 123.317 120.300 0.132 0.000 2.662 249 Y HA 0.339 4.889 4.550 0.000 0.000 0.358 249 Y C 0.346 176.237 175.900 -0.014 0.000 1.041 249 Y CA -1.083 57.098 58.100 0.135 0.000 1.184 249 Y CB 0.769 39.471 38.460 0.404 0.000 1.114 249 Y HN 0.542 nan 8.280 nan 0.000 0.650 250 Q N 0.313 120.130 119.800 0.028 0.000 2.337 250 Q HA 0.830 5.170 4.340 0.000 0.000 0.266 250 Q C -0.388 175.550 176.000 -0.102 0.000 1.023 250 Q CA -1.280 54.491 55.803 -0.053 0.000 0.829 250 Q CB 2.519 31.231 28.738 -0.044 0.000 1.306 250 Q HN 0.574 nan 8.270 nan 0.000 0.449 251 G N 1.791 110.456 108.800 -0.225 0.000 2.367 251 G HA2 0.513 4.473 3.960 0.000 0.000 0.314 251 G HA3 0.513 4.473 3.960 0.000 0.000 0.314 251 G C -1.748 172.953 174.900 -0.331 0.000 1.130 251 G CA -0.635 44.326 45.100 -0.231 0.000 0.864 251 G HN 0.601 nan 8.290 nan 0.000 0.486 252 W N 0.594 121.585 121.300 -0.515 0.000 2.656 252 W HA 0.598 5.258 4.660 0.000 0.000 0.327 252 W C 0.145 176.424 176.519 -0.401 0.000 1.041 252 W CA -0.749 56.255 57.345 -0.567 0.000 1.229 252 W CB 2.385 31.167 29.460 -1.130 0.000 1.397 252 W HN 0.312 nan 8.180 nan 0.000 0.479 253 K N 3.028 123.406 120.400 -0.037 0.000 2.613 253 K HA 0.517 4.837 4.320 0.000 0.000 0.248 253 K C 0.615 177.248 176.600 0.055 0.000 0.959 253 K CA 0.344 56.633 56.287 0.004 0.000 0.855 253 K CB 0.935 33.417 32.500 -0.031 0.000 1.143 253 K HN 0.688 nan 8.250 nan 0.000 0.437 254 G N 2.135 111.001 108.800 0.110 0.000 2.574 254 G HA2 -0.416 3.544 3.960 0.000 0.000 0.301 254 G HA3 -0.416 3.544 3.960 0.000 0.000 0.301 254 G C 0.615 175.636 174.900 0.201 0.000 1.166 254 G CA 0.789 45.965 45.100 0.126 0.000 0.971 254 G HN 0.682 nan 8.290 nan 0.000 0.542 255 T N -1.684 112.967 114.554 0.161 0.000 3.054 255 T HA 0.482 4.832 4.350 0.000 0.000 0.255 255 T C 0.731 175.508 174.700 0.128 0.000 1.035 255 T CA 1.282 63.511 62.100 0.216 0.000 0.941 255 T CB 0.271 69.221 68.868 0.137 0.000 1.026 255 T HN 0.879 nan 8.240 nan 0.000 0.533 256 T N 2.777 117.327 114.554 -0.006 0.000 2.767 256 T HA 0.704 5.054 4.350 0.000 0.000 0.288 256 T C -0.116 174.272 174.700 -0.521 0.000 0.963 256 T CA -0.651 61.328 62.100 -0.202 0.000 1.019 256 T CB 1.364 70.152 68.868 -0.134 0.000 0.923 256 T HN 0.433 nan 8.240 nan 0.000 0.468 257 A N 3.695 126.026 122.820 -0.816 0.000 2.276 257 A HA 0.737 5.057 4.320 0.000 0.000 0.316 257 A C -0.652 176.558 177.584 -0.624 0.000 1.229 257 A CA -0.639 50.663 52.037 -1.224 0.000 0.851 257 A CB 0.289 18.390 19.000 -1.498 0.000 1.165 257 A HN 0.762 nan 8.150 nan 0.000 0.513 258 L N 2.312 123.222 121.223 -0.521 0.000 2.341 258 L HA 0.386 4.726 4.340 0.000 0.000 0.278 258 L C 0.002 176.746 176.870 -0.211 0.000 1.005 258 L CA -0.461 54.208 54.840 -0.285 0.000 0.818 258 L CB 1.889 43.814 42.059 -0.223 0.000 1.259 258 L HN 0.808 nan 8.230 nan 0.000 0.418 259 N N 3.572 122.207 118.700 -0.107 0.000 2.420 259 N HA 0.174 4.914 4.740 0.000 0.000 0.262 259 N C 0.134 175.668 175.510 0.040 0.000 1.144 259 N CA 0.172 53.217 53.050 -0.008 0.000 0.952 259 N CB 0.618 39.131 38.487 0.042 0.000 1.081 259 N HN 0.627 nan 8.380 nan 0.000 0.480 260 L N 3.311 124.567 121.223 0.055 0.000 2.607 260 L HA 0.145 4.485 4.340 0.000 0.000 0.228 260 L C 1.267 178.320 176.870 0.305 0.000 1.123 260 L CA -0.193 54.684 54.840 0.062 0.000 0.890 260 L CB -0.386 41.495 42.059 -0.297 0.000 1.103 260 L HN 0.535 nan 8.230 nan 0.000 0.468 261 F N 3.041 123.121 119.950 0.217 0.000 2.091 261 F HA -0.148 4.379 4.527 0.000 0.000 0.299 261 F C -0.523 175.385 175.800 0.180 0.000 1.103 261 F CA 1.871 59.991 58.000 0.200 0.000 1.228 261 F CB -0.953 38.177 39.000 0.216 0.000 0.984 261 F HN 0.112 nan 8.300 nan 0.000 0.477 262 P HA -0.079 nan 4.420 nan 0.000 0.225 262 P C 1.856 179.214 177.300 0.097 0.000 1.156 262 P CA 0.958 64.204 63.100 0.245 0.000 0.787 262 P CB 0.030 31.871 31.700 0.235 0.000 0.802 263 V N -1.231 118.710 119.914 0.045 0.000 3.129 263 V HA 0.004 4.124 4.120 0.000 0.000 0.259 263 V C 1.389 177.407 176.094 -0.128 0.000 1.116 263 V CA 0.396 62.707 62.300 0.017 0.000 1.127 263 V CB -0.654 31.217 31.823 0.079 0.000 0.742 263 V HN 0.164 nan 8.190 nan 0.000 0.474 264 M N 0.665 120.046 119.600 -0.364 0.000 2.250 264 M HA 0.047 4.527 4.480 0.000 0.000 0.325 264 M C 0.065 175.780 176.300 -0.975 0.000 1.084 264 M CA 0.486 55.278 55.300 -0.846 0.000 1.161 264 M CB 0.305 32.192 32.600 -1.188 0.000 1.481 264 M HN 0.119 nan 8.290 nan 0.000 0.449 265 D N 3.451 123.409 120.400 -0.737 0.000 2.339 265 D HA 0.087 4.727 4.640 0.000 0.000 0.241 265 D C 0.089 176.098 176.300 -0.485 0.000 1.183 265 D CA -0.014 53.703 54.000 -0.472 0.000 0.859 265 D CB 0.324 40.959 40.800 -0.276 0.000 1.067 265 D HN 0.479 nan 8.370 nan 0.000 0.484 266 F N 2.055 121.894 119.950 -0.186 0.000 2.367 266 F HA 0.004 4.531 4.527 0.000 0.000 0.298 266 F C 2.379 178.126 175.800 -0.088 0.000 1.094 266 F CA 0.302 58.203 58.000 -0.166 0.000 1.409 266 F CB -0.059 38.829 39.000 -0.186 0.000 1.064 266 F HN 0.445 nan 8.300 nan 0.000 0.528 267 E N 0.804 121.053 120.200 0.081 0.000 2.046 267 E HA -0.163 4.187 4.350 0.000 0.000 0.190 267 E C 2.296 178.922 176.600 0.042 0.000 0.982 267 E CA 0.975 57.406 56.400 0.051 0.000 0.800 267 E CB 0.048 29.765 29.700 0.028 0.000 0.756 267 E HN 0.331 nan 8.360 nan 0.000 0.449 268 R N -0.505 120.003 120.500 0.012 0.000 2.092 268 R HA -0.114 4.226 4.340 0.000 0.000 0.231 268 R C 0.770 177.124 176.300 0.090 0.000 1.119 268 R CA 0.545 56.654 56.100 0.015 0.000 0.970 268 R CB -0.287 29.983 30.300 -0.049 0.000 0.864 268 R HN 0.192 nan 8.270 nan 0.000 0.440 269 Y N 2.598 122.855 120.300 -0.071 0.000 2.530 269 Y HA 0.059 4.610 4.550 0.000 0.000 0.340 269 Y C 1.046 176.958 175.900 0.020 0.000 1.247 269 Y CA -0.606 57.472 58.100 -0.037 0.000 1.727 269 Y CB -0.421 37.967 38.460 -0.120 0.000 1.613 269 Y HN -0.098 nan 8.280 nan 0.000 0.464 270 R N 0.983 121.661 120.500 0.297 0.000 2.112 270 R HA 0.035 4.375 4.340 0.000 0.000 0.216 270 R C 0.216 176.628 176.300 0.187 0.000 1.080 270 R CA 0.984 57.191 56.100 0.177 0.000 0.996 270 R CB 0.440 30.830 30.300 0.151 0.000 0.902 270 R HN 0.498 nan 8.270 nan 0.000 0.449 271 T N -1.724 113.014 114.554 0.306 0.000 2.864 271 T HA 0.288 4.638 4.350 0.000 0.000 0.299 271 T C -0.061 174.871 174.700 0.387 0.000 1.166 271 T CA -0.723 61.538 62.100 0.269 0.000 1.007 271 T CB 2.216 71.196 68.868 0.186 0.000 1.219 271 T HN 0.081 nan 8.240 nan 0.000 0.506 272 R N 1.595 122.273 120.500 0.298 0.000 2.175 272 R HA 0.318 4.658 4.340 0.000 0.000 0.202 272 R C 0.519 176.923 176.300 0.173 0.000 1.018 272 R CA 0.140 56.403 56.100 0.273 0.000 1.029 272 R CB 0.205 30.632 30.300 0.211 0.000 0.959 272 R HN 0.486 nan 8.270 nan 0.000 0.480 273 I N 3.665 124.321 120.570 0.143 0.000 2.494 273 I HA 0.023 4.193 4.170 0.000 0.000 0.289 273 I C 0.032 176.186 176.117 0.062 0.000 1.106 273 I CA -0.025 61.341 61.300 0.110 0.000 1.369 273 I CB 0.294 38.344 38.000 0.084 0.000 1.410 273 I HN 0.115 nan 8.210 nan 0.000 0.523 274 I N 6.607 127.204 120.570 0.045 0.000 2.342 274 I HA 0.237 4.407 4.170 0.000 0.000 0.291 274 I C 0.813 176.930 176.117 0.001 0.000 1.010 274 I CA -0.412 60.893 61.300 0.008 0.000 1.308 274 I CB 0.613 38.513 38.000 -0.167 0.000 1.400 274 I HN 0.445 nan 8.210 nan 0.000 0.488 275 E N 5.222 125.362 120.200 -0.100 0.000 2.254 275 E HA 0.337 4.687 4.350 0.000 0.000 0.261 275 E C -0.239 176.377 176.600 0.028 0.000 1.051 275 E CA -0.958 55.353 56.400 -0.148 0.000 0.902 275 E CB 1.068 30.510 29.700 -0.431 0.000 1.168 275 E HN 0.285 nan 8.360 nan 0.000 0.423 276 K N 0.643 121.054 120.400 0.017 0.000 2.453 276 K HA 0.317 4.637 4.320 0.000 0.000 0.280 276 K C 0.429 177.091 176.600 0.102 0.000 1.045 276 K CA 0.461 56.784 56.287 0.060 0.000 1.059 276 K CB 0.171 32.692 32.500 0.035 0.000 0.901 276 K HN 0.691 nan 8.250 nan 0.000 0.475 277 G N 1.938 110.815 108.800 0.128 0.000 2.564 277 G HA2 0.007 3.967 3.960 0.000 0.000 0.139 277 G HA3 0.007 3.967 3.960 0.000 0.000 0.139 277 G C -1.759 173.217 174.900 0.127 0.000 1.147 277 G CA -0.576 44.608 45.100 0.140 0.000 1.031 277 G HN 0.611 nan 8.290 nan 0.000 0.482 278 Q N -1.137 118.736 119.800 0.122 0.000 2.544 278 Q HA 0.817 5.157 4.340 0.000 0.000 0.291 278 Q C -0.910 175.094 176.000 0.007 0.000 1.068 278 Q CA -1.022 54.830 55.803 0.081 0.000 0.785 278 Q CB 2.526 31.303 28.738 0.064 0.000 1.481 278 Q HN 0.714 nan 8.270 nan 0.000 0.430 279 M N 1.037 120.585 119.600 -0.087 0.000 2.393 279 M HA 0.455 4.935 4.480 0.000 0.000 0.316 279 M C -1.527 174.533 176.300 -0.400 0.000 1.087 279 M CA -0.328 54.709 55.300 -0.438 0.000 0.937 279 M CB 2.336 34.510 32.600 -0.710 0.000 1.668 279 M HN 0.811 nan 8.290 nan 0.000 0.438 280 E N 3.797 123.706 120.200 -0.484 0.000 2.221 280 E HA 0.528 4.878 4.350 0.000 0.000 0.268 280 E C -1.468 174.872 176.600 -0.433 0.000 0.933 280 E CA -0.819 55.376 56.400 -0.342 0.000 0.809 280 E CB 2.443 32.013 29.700 -0.217 0.000 1.190 280 E HN 0.648 nan 8.360 nan 0.000 0.406 281 L N 3.446 124.484 121.223 -0.309 0.000 2.276 281 L HA 0.437 4.777 4.340 0.000 0.000 0.286 281 L C -0.423 176.360 176.870 -0.145 0.000 1.024 281 L CA -0.531 54.154 54.840 -0.258 0.000 0.826 281 L CB 0.438 42.374 42.059 -0.205 0.000 1.211 281 L HN 0.344 nan 8.230 nan 0.000 0.422 282 I N 3.636 124.129 120.570 -0.128 0.000 2.312 282 I HA 0.172 4.343 4.170 0.000 0.000 0.291 282 I C 0.772 176.866 176.117 -0.038 0.000 1.031 282 I CA -0.335 60.917 61.300 -0.080 0.000 1.293 282 I CB 0.557 38.506 38.000 -0.084 0.000 1.403 282 I HN 0.684 nan 8.210 nan 0.000 0.484 283 N N 4.951 123.636 118.700 -0.024 0.000 2.721 283 N HA -0.197 4.544 4.740 0.000 0.000 0.249 283 N C -1.308 174.212 175.510 0.017 0.000 1.072 283 N CA 0.881 53.930 53.050 -0.001 0.000 0.710 283 N CB -0.801 37.689 38.487 0.005 0.000 0.993 283 N HN 0.568 nan 8.380 nan 0.000 0.547 284 L N -0.108 121.122 121.223 0.011 0.000 2.329 284 L HA 0.388 4.728 4.340 0.000 0.000 0.279 284 L C 1.543 178.442 176.870 0.048 0.000 1.014 284 L CA -0.164 54.701 54.840 0.042 0.000 0.814 284 L CB 1.738 43.816 42.059 0.032 0.000 1.257 284 L HN 0.214 nan 8.230 nan 0.000 0.424 285 S N 1.100 116.849 115.700 0.081 0.000 2.441 285 S HA 0.106 4.577 4.470 0.000 0.000 0.224 285 S C 0.442 175.081 174.600 0.065 0.000 1.043 285 S CA 0.142 58.377 58.200 0.058 0.000 0.948 285 S CB 0.357 63.589 63.200 0.054 0.000 0.810 285 S HN 0.627 nan 8.310 nan 0.000 0.504 286 K N 0.081 120.572 120.400 0.151 0.000 2.532 286 K HA 0.679 4.999 4.320 0.000 0.000 0.265 286 K C -2.222 174.623 176.600 0.409 0.000 0.948 286 K CA -0.547 55.862 56.287 0.203 0.000 0.842 286 K CB 2.130 34.641 32.500 0.018 0.000 1.392 286 K HN 0.267 nan 8.250 nan 0.000 0.436 287 A N 2.651 125.728 122.820 0.427 0.000 2.517 287 A HA 0.490 4.810 4.320 0.000 0.000 0.297 287 A C -1.752 176.153 177.584 0.536 0.000 1.050 287 A CA -0.704 51.573 52.037 0.401 0.000 0.694 287 A CB 1.522 20.665 19.000 0.237 0.000 1.277 287 A HN 0.713 nan 8.150 nan 0.000 0.400 288 E N 1.151 121.537 120.200 0.310 0.000 2.185 288 E HA 0.549 4.899 4.350 0.000 0.000 0.261 288 E C -1.795 174.859 176.600 0.089 0.000 0.879 288 E CA -0.082 56.492 56.400 0.291 0.000 0.756 288 E CB 1.876 31.692 29.700 0.192 0.000 1.152 288 E HN 0.503 nan 8.360 nan 0.000 0.416 289 F N 1.944 122.044 119.950 0.251 0.000 2.508 289 F HA 0.430 4.957 4.527 0.000 0.000 0.325 289 F C 0.267 176.137 175.800 0.116 0.000 1.090 289 F CA -0.921 57.191 58.000 0.186 0.000 0.945 289 F CB 1.589 40.709 39.000 0.199 0.000 1.156 289 F HN -0.017 nan 8.300 nan 0.000 0.463 290 K N 4.752 125.281 120.400 0.214 0.000 2.535 290 K HA 0.460 4.780 4.320 0.000 0.000 0.253 290 K C -1.021 175.592 176.600 0.021 0.000 0.953 290 K CA -0.269 55.997 56.287 -0.036 0.000 0.863 290 K CB 2.234 34.614 32.500 -0.200 0.000 1.111 290 K HN 0.611 nan 8.250 nan 0.000 0.431 291 I N 4.032 124.610 120.570 0.012 0.000 2.336 291 I HA 0.170 4.340 4.170 0.000 0.000 0.292 291 I C 0.231 176.418 176.117 0.117 0.000 0.991 291 I CA -0.495 60.881 61.300 0.126 0.000 1.227 291 I CB 0.955 39.046 38.000 0.151 0.000 1.366 291 I HN 0.304 nan 8.210 nan 0.000 0.466 292 K N 7.317 127.857 120.400 0.232 0.000 2.339 292 K HA 0.612 4.932 4.320 0.000 0.000 0.264 292 K C -0.751 176.138 176.600 0.480 0.000 0.986 292 K CA -0.872 55.642 56.287 0.378 0.000 0.866 292 K CB 2.099 34.850 32.500 0.419 0.000 1.103 292 K HN 0.493 nan 8.250 nan 0.000 0.441 293 R N 2.635 123.449 120.500 0.523 0.000 2.480 293 R HA 0.222 4.562 4.340 0.000 0.000 0.306 293 R C -0.918 175.589 176.300 0.345 0.000 0.958 293 R CA -0.702 55.659 56.100 0.435 0.000 0.861 293 R CB 1.719 32.185 30.300 0.276 0.000 1.171 293 R HN 0.639 nan 8.270 nan 0.000 0.445 294 K N 1.997 122.432 120.400 0.059 0.000 2.202 294 K HA 0.439 4.759 4.320 0.000 0.000 0.264 294 K C -1.246 175.383 176.600 0.048 0.000 1.010 294 K CA -0.076 56.172 56.287 -0.065 0.000 0.940 294 K CB 1.207 33.400 32.500 -0.511 0.000 0.983 294 K HN 0.659 nan 8.250 nan 0.000 0.475 295 A N 3.370 126.257 122.820 0.111 0.000 2.414 295 A HA 0.207 4.527 4.320 0.000 0.000 0.286 295 A C -0.061 177.623 177.584 0.167 0.000 1.073 295 A CA -0.741 51.371 52.037 0.124 0.000 0.727 295 A CB 0.915 19.987 19.000 0.120 0.000 1.215 295 A HN 0.896 nan 8.150 nan 0.000 0.430 296 D N 0.950 121.433 120.400 0.139 0.000 2.084 296 D HA -0.064 4.576 4.640 0.000 0.000 0.194 296 D C -0.181 176.301 176.300 0.304 0.000 0.990 296 D CA 2.074 56.171 54.000 0.162 0.000 0.826 296 D CB 0.189 41.060 40.800 0.119 0.000 0.971 296 D HN 0.479 nan 8.370 nan 0.000 0.453 297 F N 0.635 120.682 119.950 0.162 0.000 2.529 297 F HA 0.406 4.933 4.527 0.000 0.000 0.320 297 F C -0.636 175.212 175.800 0.079 0.000 1.118 297 F CA -0.584 57.532 58.000 0.194 0.000 0.915 297 F CB 1.531 40.600 39.000 0.114 0.000 1.161 297 F HN -0.379 nan 8.300 nan 0.000 0.445 298 V N 0.000 119.533 119.914 -0.636 0.000 2.409 298 V HA 0.000 4.120 4.120 0.000 0.000 0.244 298 V CA 0.000 61.797 62.300 -0.838 0.000 1.235 298 V CB 0.000 31.224 31.823 -0.999 0.000 1.184 298 V HN 0.000 nan 8.190 nan 0.000 0.556