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 2a5t_1_A DATA FIRST_RESID 4 DATA SEQUENCE TRLKIVTIHQ EPFVYVKPTM SDGTcKEEFT VNGDPVKKVI cTGPNXXXXX DATA SEQUENCE XXXXTVPQcc YGFCIDLLIK LARTMNFTYE VHLVADGKFG TQERVXXXXK DATA SEQUENCE KEWNGMMGEL LSGQADMIVA PLTINNERAQ YIEFSKPFKY QGLTILVKKG DATA SEQUENCE TRITGINDPR LRNPSDKFIY ATVKQSSVDI YFRRQVELST MYRHMEKHNY DATA SEQUENCE ESAAEAIQAV RDNKLHAFIW DSAVLEFEAS QKCDLVTTGE LFFRSGFGIG DATA SEQUENCE MRKDSPWKQN VSLSILKSHE NGFMEDLDKT WVRY 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 4 T HA 0.000 nan 4.350 nan 0.000 0.228 4 T C 0.000 174.764 174.700 0.106 0.000 1.109 4 T CA 0.000 62.158 62.100 0.096 0.000 1.349 4 T CB 0.000 68.923 68.868 0.091 0.000 0.612 5 R N 2.340 122.884 120.500 0.073 0.000 2.234 5 R HA 0.643 4.983 4.340 -0.000 0.000 0.324 5 R C -0.421 175.913 176.300 0.057 0.000 1.054 5 R CA -0.474 55.667 56.100 0.069 0.000 0.912 5 R CB 0.157 30.480 30.300 0.037 0.000 1.030 5 R HN 0.351 nan 8.270 nan 0.000 0.455 6 L N 3.757 125.002 121.223 0.038 0.000 2.455 6 L HA 0.153 4.493 4.340 -0.000 0.000 0.272 6 L C 0.726 177.620 176.870 0.042 0.000 1.174 6 L CA 0.137 54.950 54.840 -0.045 0.000 0.869 6 L CB 0.529 42.399 42.059 -0.315 0.000 1.130 6 L HN 0.695 nan 8.230 nan 0.000 0.474 7 K N 5.388 125.805 120.400 0.027 0.000 2.267 7 K HA 0.472 4.792 4.320 -0.000 0.000 0.282 7 K C -0.559 176.064 176.600 0.039 0.000 1.078 7 K CA -0.461 55.879 56.287 0.089 0.000 0.903 7 K CB 0.365 32.932 32.500 0.113 0.000 1.111 7 K HN 0.401 nan 8.250 nan 0.000 0.475 8 I N 2.633 123.222 120.570 0.031 0.000 2.353 8 I HA 0.377 4.547 4.170 -0.000 0.000 0.293 8 I C 0.204 176.175 176.117 -0.244 0.000 0.992 8 I CA -1.312 59.934 61.300 -0.090 0.000 1.268 8 I CB 1.235 39.178 38.000 -0.095 0.000 1.387 8 I HN 0.372 nan 8.210 nan 0.000 0.478 9 V N 6.340 126.064 119.914 -0.318 0.000 2.581 9 V HA 0.722 4.842 4.120 -0.000 0.000 0.303 9 V C -0.127 175.787 176.094 -0.301 0.000 1.041 9 V CA 0.126 62.103 62.300 -0.537 0.000 0.907 9 V CB 2.095 33.653 31.823 -0.442 0.000 0.994 9 V HN 1.006 nan 8.190 nan 0.000 0.442 10 T N 5.666 120.051 114.554 -0.281 0.000 2.696 10 T HA 0.661 5.011 4.350 -0.000 0.000 0.291 10 T C -1.440 173.147 174.700 -0.188 0.000 1.095 10 T CA -0.392 61.594 62.100 -0.189 0.000 1.026 10 T CB 1.517 70.299 68.868 -0.143 0.000 1.390 10 T HN 0.800 nan 8.240 nan 0.000 0.513 11 I N 0.740 121.201 120.570 -0.182 0.000 2.913 11 I HA 0.466 4.636 4.170 -0.000 0.000 0.302 11 I C -1.256 174.796 176.117 -0.108 0.000 1.246 11 I CA -0.995 60.182 61.300 -0.204 0.000 1.010 11 I CB 2.066 39.792 38.000 -0.458 0.000 1.259 11 I HN 0.903 nan 8.210 nan 0.000 0.434 12 H N 5.469 124.444 119.070 -0.158 0.000 2.975 12 H HA 0.383 4.939 4.556 -0.000 0.000 0.303 12 H C -0.951 174.330 175.328 -0.078 0.000 1.023 12 H CA 0.697 56.673 56.048 -0.120 0.000 1.473 12 H CB 0.549 30.255 29.762 -0.094 0.000 1.498 12 H HN 0.507 nan 8.280 nan 0.000 0.549 13 Q N 3.784 123.357 119.800 -0.378 0.000 3.429 13 Q HA 0.152 4.492 4.340 -0.000 0.000 0.190 13 Q C -1.338 174.518 176.000 -0.240 0.000 0.807 13 Q CA -0.343 55.305 55.803 -0.258 0.000 0.854 13 Q CB 0.395 29.171 28.738 0.063 0.000 1.481 13 Q HN 0.839 nan 8.270 nan 0.000 0.463 14 E N 3.819 123.748 120.200 -0.452 0.000 2.392 14 E HA 0.093 4.443 4.350 -0.000 0.000 0.264 14 E C -1.697 174.681 176.600 -0.370 0.000 1.024 14 E CA -1.342 54.684 56.400 -0.624 0.000 0.903 14 E CB 0.793 30.098 29.700 -0.659 0.000 0.963 14 E HN 0.391 nan 8.360 nan 0.000 0.432 15 P HA 0.032 nan 4.420 nan 0.000 0.261 15 P C 0.121 177.056 177.300 -0.609 0.000 1.352 15 P CA 0.344 62.952 63.100 -0.821 0.000 0.891 15 P CB 0.174 31.147 31.700 -1.211 0.000 1.383 16 F N 0.074 119.828 119.950 -0.328 0.000 2.270 16 F HA 0.026 4.553 4.527 -0.000 0.000 0.295 16 F C 1.229 176.868 175.800 -0.268 0.000 1.087 16 F CA 0.877 58.733 58.000 -0.240 0.000 1.365 16 F CB -0.029 38.850 39.000 -0.201 0.000 1.056 16 F HN -0.301 nan 8.300 nan 0.000 0.506 17 V N -0.241 119.590 119.914 -0.138 0.000 2.532 17 V HA 0.258 4.378 4.120 -0.000 0.000 0.294 17 V C -1.296 174.668 176.094 -0.217 0.000 1.036 17 V CA -1.137 61.069 62.300 -0.156 0.000 0.876 17 V CB 0.998 32.773 31.823 -0.081 0.000 1.012 17 V HN -0.090 nan 8.190 nan 0.000 0.432 18 Y N 2.986 123.046 120.300 -0.401 0.000 2.352 18 Y HA 0.734 5.284 4.550 -0.000 0.000 0.326 18 Y C 0.187 175.865 175.900 -0.371 0.000 1.166 18 Y CA -0.804 57.048 58.100 -0.413 0.000 1.182 18 Y CB 2.054 39.925 38.460 -0.983 0.000 1.216 18 Y HN 0.373 nan 8.280 nan 0.000 0.474 19 V N 4.270 124.138 119.914 -0.077 0.000 2.525 19 V HA 0.490 4.609 4.120 -0.000 0.000 0.299 19 V C -0.603 175.458 176.094 -0.056 0.000 1.034 19 V CA -1.094 61.141 62.300 -0.108 0.000 0.863 19 V CB 1.514 33.215 31.823 -0.202 0.000 0.999 19 V HN 0.612 nan 8.190 nan 0.000 0.423 20 K N 4.165 124.593 120.400 0.046 0.000 2.443 20 K HA 0.665 4.985 4.320 -0.000 0.000 0.251 20 K C -3.004 173.633 176.600 0.061 0.000 0.972 20 K CA -2.284 54.052 56.287 0.083 0.000 0.833 20 K CB 2.561 35.177 32.500 0.193 0.000 1.317 20 K HN 0.244 nan 8.250 nan 0.000 0.441 21 P HA 0.096 nan 4.420 nan 0.000 0.274 21 P C -0.113 177.214 177.300 0.044 0.000 1.231 21 P CA -0.149 62.972 63.100 0.034 0.000 0.790 21 P CB 0.445 32.160 31.700 0.025 0.000 0.951 22 T N -0.089 114.486 114.554 0.035 0.000 2.698 22 T HA 0.322 4.672 4.350 -0.000 0.000 0.295 22 T C 0.726 175.442 174.700 0.026 0.000 1.007 22 T CA -0.485 61.635 62.100 0.033 0.000 0.980 22 T CB 0.125 69.009 68.868 0.026 0.000 1.036 22 T HN 0.165 nan 8.240 nan 0.000 0.526 23 M N 0.548 120.160 119.600 0.021 0.000 2.245 23 M HA 0.433 4.913 4.480 -0.000 0.000 0.292 23 M C 2.453 178.762 176.300 0.014 0.000 1.176 23 M CA -0.197 55.114 55.300 0.017 0.000 1.035 23 M CB 0.281 32.889 32.600 0.014 0.000 1.440 23 M HN 1.010 nan 8.290 nan 0.000 0.494 24 S N 0.910 116.617 115.700 0.013 0.000 2.374 24 S HA -0.208 4.262 4.470 -0.000 0.000 0.227 24 S C 1.293 175.898 174.600 0.009 0.000 1.037 24 S CA 2.290 60.496 58.200 0.010 0.000 1.024 24 S CB -0.850 62.355 63.200 0.009 0.000 0.861 24 S HN 0.854 nan 8.310 nan 0.000 0.456 25 D N -0.546 119.859 120.400 0.008 0.000 2.352 25 D HA 0.299 4.939 4.640 -0.000 0.000 0.232 25 D C 1.153 177.457 176.300 0.007 0.000 1.055 25 D CA 0.821 54.825 54.000 0.007 0.000 0.891 25 D CB -0.884 39.920 40.800 0.006 0.000 0.897 25 D HN 0.805 nan 8.370 nan 0.000 0.529 26 G N -0.114 108.691 108.800 0.009 0.000 2.143 26 G HA2 -0.255 3.705 3.960 -0.000 0.000 0.249 26 G HA3 -0.255 3.705 3.960 -0.000 0.000 0.249 26 G C 0.421 175.327 174.900 0.011 0.000 0.981 26 G CA 0.687 45.792 45.100 0.010 0.000 0.665 26 G HN 0.821 nan 8.290 nan 0.000 0.528 27 T N -2.613 111.947 114.554 0.010 0.000 2.949 27 T HA 0.634 4.984 4.350 -0.000 0.000 0.287 27 T C 0.352 175.058 174.700 0.011 0.000 1.034 27 T CA -0.299 61.806 62.100 0.008 0.000 1.018 27 T CB 2.145 71.015 68.868 0.002 0.000 1.135 27 T HN 0.610 nan 8.240 nan 0.000 0.532 28 c N 2.011 120.615 118.600 0.007 0.000 2.369 28 c HA 0.523 5.093 4.570 -0.000 0.000 0.358 28 c C 0.807 174.882 174.090 -0.025 0.000 1.274 28 c CA -0.816 55.515 56.329 0.004 0.000 1.935 28 c CB -0.231 42.287 42.510 0.012 0.000 2.431 28 c HN 1.009 nan 8.230 nan 0.000 0.545 29 K N 2.721 123.106 120.400 -0.024 0.000 2.484 29 K HA -0.024 4.296 4.320 -0.000 0.000 0.280 29 K C 0.378 176.920 176.600 -0.096 0.000 1.013 29 K CA 0.400 56.664 56.287 -0.038 0.000 1.029 29 K CB 0.431 32.918 32.500 -0.021 0.000 0.902 29 K HN 0.816 nan 8.250 nan 0.000 0.481 30 E N 4.055 124.202 120.200 -0.088 0.000 2.265 30 E HA -0.008 4.342 4.350 -0.000 0.000 0.272 30 E C -0.909 175.545 176.600 -0.243 0.000 1.067 30 E CA 0.178 56.468 56.400 -0.184 0.000 0.900 30 E CB 0.583 30.234 29.700 -0.081 0.000 1.017 30 E HN 0.485 nan 8.360 nan 0.000 0.431 31 E N 2.979 122.897 120.200 -0.470 0.000 2.336 31 E HA 0.466 4.816 4.350 -0.000 0.000 0.267 31 E C -1.208 174.941 176.600 -0.751 0.000 0.906 31 E CA -0.826 55.339 56.400 -0.393 0.000 0.781 31 E CB 1.413 30.939 29.700 -0.290 0.000 1.261 31 E HN 0.300 nan 8.360 nan 0.000 0.436 32 F N -0.107 119.779 119.950 -0.106 0.000 2.588 32 F HA 0.271 4.798 4.527 -0.000 0.000 0.314 32 F C 0.759 176.485 175.800 -0.125 0.000 1.069 32 F CA -0.929 57.009 58.000 -0.105 0.000 0.931 32 F CB 1.605 40.559 39.000 -0.077 0.000 1.260 32 F HN 0.351 nan 8.300 nan 0.000 0.465 33 T N -1.831 112.736 114.554 0.021 0.000 2.667 33 T HA 0.360 4.710 4.350 -0.000 0.000 0.305 33 T C 1.530 176.219 174.700 -0.019 0.000 1.022 33 T CA -0.055 61.998 62.100 -0.078 0.000 0.995 33 T CB 0.359 69.136 68.868 -0.152 0.000 1.026 33 T HN 0.700 nan 8.240 nan 0.000 0.527 34 V N 1.016 120.900 119.914 -0.050 0.000 2.282 34 V HA -0.188 3.932 4.120 -0.000 0.000 0.249 34 V C 2.389 178.468 176.094 -0.026 0.000 1.057 34 V CA 2.465 64.747 62.300 -0.029 0.000 1.032 34 V CB -0.998 30.805 31.823 -0.034 0.000 0.645 34 V HN 0.895 nan 8.190 nan 0.000 0.447 35 N N 0.077 118.757 118.700 -0.033 0.000 2.398 35 N HA 0.268 5.008 4.740 -0.000 0.000 0.188 35 N C 1.297 176.792 175.510 -0.025 0.000 1.122 35 N CA 1.100 54.131 53.050 -0.031 0.000 0.866 35 N CB 0.950 39.417 38.487 -0.034 0.000 0.970 35 N HN 0.971 nan 8.380 nan 0.000 0.462 36 G N 0.350 109.151 108.800 0.001 0.000 2.168 36 G HA2 -0.176 3.784 3.960 -0.000 0.000 0.197 36 G HA3 -0.176 3.784 3.960 -0.000 0.000 0.197 36 G C -0.540 174.438 174.900 0.130 0.000 0.997 36 G CA -0.487 44.623 45.100 0.017 0.000 0.658 36 G HN 0.198 nan 8.290 nan 0.000 0.513 37 D N 1.459 121.921 120.400 0.104 0.000 2.255 37 D HA 0.434 5.074 4.640 -0.000 0.000 0.249 37 D C -2.380 173.991 176.300 0.118 0.000 1.078 37 D CA -1.001 53.057 54.000 0.095 0.000 0.896 37 D CB 1.513 42.310 40.800 -0.005 0.000 1.194 37 D HN 0.045 nan 8.370 nan 0.000 0.429 38 P HA 0.030 nan 4.420 nan 0.000 0.271 38 P C -0.410 176.767 177.300 -0.205 0.000 1.220 38 P CA -0.258 62.720 63.100 -0.204 0.000 0.768 38 P CB 0.695 32.325 31.700 -0.118 0.000 0.848 39 V N 5.286 125.005 119.914 -0.324 0.000 2.408 39 V HA 0.093 4.213 4.120 -0.000 0.000 0.267 39 V C 0.745 176.758 176.094 -0.135 0.000 1.047 39 V CA -0.224 61.963 62.300 -0.188 0.000 0.937 39 V CB -0.036 31.620 31.823 -0.279 0.000 0.999 39 V HN 0.449 nan 8.190 nan 0.000 0.472 40 K N 5.336 125.739 120.400 0.006 0.000 2.368 40 K HA 0.421 4.741 4.320 -0.000 0.000 0.282 40 K C -0.342 176.294 176.600 0.060 0.000 1.035 40 K CA -0.131 56.170 56.287 0.023 0.000 0.973 40 K CB 0.761 33.303 32.500 0.070 0.000 0.957 40 K HN 0.576 nan 8.250 nan 0.000 0.474 41 K N 1.187 121.606 120.400 0.031 0.000 2.385 41 K HA 0.507 4.827 4.320 -0.000 0.000 0.248 41 K C -0.966 175.688 176.600 0.090 0.000 0.955 41 K CA -1.030 55.309 56.287 0.088 0.000 0.816 41 K CB 2.229 34.750 32.500 0.035 0.000 1.250 41 K HN 0.400 nan 8.250 nan 0.000 0.434 42 V N -1.044 118.943 119.914 0.121 0.000 2.876 42 V HA 0.595 4.715 4.120 -0.000 0.000 0.312 42 V C -0.321 175.833 176.094 0.099 0.000 1.085 42 V CA -1.152 61.216 62.300 0.113 0.000 0.945 42 V CB 1.421 33.342 31.823 0.165 0.000 1.017 42 V HN 0.750 nan 8.190 nan 0.000 0.428 43 I N 2.052 122.667 120.570 0.076 0.000 2.396 43 I HA 0.644 4.814 4.170 -0.000 0.000 0.289 43 I C 0.184 176.345 176.117 0.072 0.000 1.056 43 I CA -0.246 61.093 61.300 0.063 0.000 1.365 43 I CB 0.380 38.404 38.000 0.040 0.000 1.407 43 I HN 0.857 nan 8.210 nan 0.000 0.509 44 c N 3.088 121.729 118.600 0.068 0.000 2.369 44 c HA 0.755 5.325 4.570 -0.000 0.000 0.322 44 c C 0.786 174.914 174.090 0.063 0.000 1.258 44 c CA -0.460 55.911 56.329 0.070 0.000 1.487 44 c CB 0.323 42.864 42.510 0.051 0.000 2.165 44 c HN 0.908 nan 8.230 nan 0.000 0.483 45 T N 1.138 115.741 114.554 0.082 0.000 2.904 45 T HA 0.801 5.151 4.350 -0.000 0.000 0.290 45 T C 0.307 175.054 174.700 0.078 0.000 1.018 45 T CA 0.406 62.545 62.100 0.065 0.000 1.075 45 T CB 1.327 70.225 68.868 0.050 0.000 0.986 45 T HN 2.121 nan 8.240 nan 0.000 0.523 46 G N 1.537 110.364 108.800 0.045 0.000 2.368 46 G HA2 0.566 4.526 3.960 -0.000 0.000 0.293 46 G HA3 0.566 4.526 3.960 -0.000 0.000 0.293 46 G C -3.411 171.499 174.900 0.017 0.000 1.467 46 G CA -1.154 43.971 45.100 0.042 0.000 0.804 46 G HN 0.690 nan 8.290 nan 0.000 0.535 47 P HA 0.420 nan 4.420 nan 0.000 0.274 47 P C 0.205 177.502 177.300 -0.006 0.000 1.246 47 P CA 0.101 63.202 63.100 0.002 0.000 0.795 47 P CB 0.980 32.682 31.700 0.003 0.000 1.006 59 V N 0.817 120.734 119.914 0.004 0.000 3.087 59 V HA 0.898 5.018 4.120 -0.000 0.000 0.306 59 V C -3.211 172.891 176.094 0.013 0.000 1.187 59 V CA -3.025 59.278 62.300 0.006 0.000 0.999 59 V CB 2.028 33.854 31.823 0.004 0.000 1.049 59 V HN 0.525 nan 8.190 nan 0.000 0.431 60 P HA 0.444 nan 4.420 nan 0.000 0.271 60 P C -0.820 176.494 177.300 0.024 0.000 1.216 60 P CA 0.234 63.347 63.100 0.022 0.000 0.771 60 P CB 0.473 32.184 31.700 0.019 0.000 0.864 61 Q N 0.879 120.698 119.800 0.031 0.000 2.683 61 Q HA 0.594 4.933 4.340 -0.000 0.000 0.302 61 Q C -1.184 174.849 176.000 0.054 0.000 1.042 61 Q CA -0.780 55.043 55.803 0.034 0.000 0.773 61 Q CB 1.755 30.503 28.738 0.018 0.000 1.508 61 Q HN 0.349 nan 8.270 nan 0.000 0.459 62 c N 0.814 119.459 118.600 0.075 0.000 2.303 62 c HA 0.676 5.246 4.570 -0.000 0.000 0.326 62 c C -0.293 173.887 174.090 0.150 0.000 1.285 62 c CA -0.591 55.814 56.329 0.127 0.000 1.675 62 c CB -0.060 42.547 42.510 0.163 0.000 2.289 62 c HN 0.659 nan 8.230 nan 0.000 0.512 63 c N 3.450 122.141 118.600 0.153 0.000 2.507 63 c HA 0.944 5.514 4.570 -0.000 0.000 0.319 63 c C -0.679 173.527 174.090 0.194 0.000 1.208 63 c CA -0.378 56.001 56.329 0.083 0.000 1.619 63 c CB 0.418 42.947 42.510 0.031 0.000 2.230 63 c HN 0.951 nan 8.230 nan 0.000 0.492 64 Y N 0.283 120.593 120.300 0.017 0.000 2.741 64 Y HA 0.855 5.405 4.550 -0.000 0.000 0.339 64 Y C -0.219 175.535 175.900 -0.242 0.000 1.226 64 Y CA -0.137 57.924 58.100 -0.065 0.000 1.072 64 Y CB 0.685 39.149 38.460 0.006 0.000 1.331 64 Y HN 1.370 nan 8.280 nan 0.000 0.453 65 G N 0.328 108.787 108.800 -0.567 0.000 2.334 65 G HA2 -0.018 3.942 3.960 -0.000 0.000 0.315 65 G HA3 -0.018 3.942 3.960 -0.000 0.000 0.315 65 G C -0.423 173.628 174.900 -1.415 0.000 1.284 65 G CA -0.361 43.797 45.100 -1.570 0.000 0.985 65 G HN 1.258 nan 8.290 nan 0.000 0.504 66 F N 0.311 119.316 119.950 -1.575 0.000 2.032 66 F HA -0.226 4.301 4.527 -0.000 0.000 0.297 66 F C 3.005 178.604 175.800 -0.336 0.000 1.125 66 F CA 3.266 60.814 58.000 -0.753 0.000 1.202 66 F CB -0.433 38.311 39.000 -0.427 0.000 0.958 66 F HN 0.497 nan 8.300 nan 0.000 0.491 67 C N 0.406 119.815 119.300 0.181 0.000 2.422 67 C HA -0.169 4.291 4.460 -0.000 0.000 0.279 67 C C 2.703 177.627 174.990 -0.109 0.000 1.305 67 C CA 0.448 59.487 59.018 0.035 0.000 1.757 67 C CB -1.269 26.489 27.740 0.030 0.000 1.962 67 C HN 0.503 nan 8.230 nan 0.000 0.499 68 I N 1.079 121.565 120.570 -0.141 0.000 2.286 68 I HA -0.107 4.063 4.170 -0.000 0.000 0.245 68 I C 2.078 178.146 176.117 -0.081 0.000 1.104 68 I CA 1.703 62.937 61.300 -0.110 0.000 1.397 68 I CB -1.408 36.553 38.000 -0.066 0.000 1.072 68 I HN 0.304 nan 8.210 nan 0.000 0.417 69 D N 0.631 120.986 120.400 -0.076 0.000 2.178 69 D HA -0.155 4.485 4.640 -0.000 0.000 0.201 69 D C 2.129 178.449 176.300 0.034 0.000 0.980 69 D CA 0.779 54.794 54.000 0.026 0.000 0.842 69 D CB -0.159 40.690 40.800 0.081 0.000 0.948 69 D HN 0.150 nan 8.370 nan 0.000 0.472 70 L N 0.513 121.698 121.223 -0.064 0.000 2.056 70 L HA -0.062 4.278 4.340 -0.000 0.000 0.207 70 L C 2.033 178.840 176.870 -0.105 0.000 1.078 70 L CA 1.211 56.021 54.840 -0.050 0.000 0.749 70 L CB -0.759 41.186 42.059 -0.190 0.000 0.901 70 L HN 0.028 nan 8.230 nan 0.000 0.433 71 L N -0.370 120.758 121.223 -0.159 0.000 2.012 71 L HA -0.193 4.147 4.340 -0.000 0.000 0.210 71 L C 2.361 179.066 176.870 -0.276 0.000 1.073 71 L CA 1.932 56.629 54.840 -0.238 0.000 0.748 71 L CB -0.649 41.212 42.059 -0.330 0.000 0.891 71 L HN 0.301 nan 8.230 nan 0.000 0.431 72 I N -0.479 119.981 120.570 -0.184 0.000 2.264 72 I HA -0.304 3.866 4.170 -0.000 0.000 0.248 72 I C 2.496 178.523 176.117 -0.149 0.000 1.111 72 I CA 1.494 62.726 61.300 -0.113 0.000 1.382 72 I CB -0.368 37.628 38.000 -0.007 0.000 1.060 72 I HN 0.290 nan 8.210 nan 0.000 0.418 73 K N 1.445 121.757 120.400 -0.146 0.000 2.025 73 K HA -0.096 4.224 4.320 -0.000 0.000 0.207 73 K C 1.968 178.414 176.600 -0.258 0.000 1.049 73 K CA 1.489 57.627 56.287 -0.248 0.000 0.933 73 K CB -0.388 31.866 32.500 -0.410 0.000 0.714 73 K HN 0.193 nan 8.250 nan 0.000 0.438 74 L N -0.013 121.082 121.223 -0.214 0.000 2.046 74 L HA -0.162 4.177 4.340 -0.000 0.000 0.208 74 L C 2.452 179.083 176.870 -0.398 0.000 1.077 74 L CA 1.403 56.145 54.840 -0.162 0.000 0.747 74 L CB -0.654 41.395 42.059 -0.017 0.000 0.896 74 L HN 0.280 nan 8.230 nan 0.000 0.432 75 A N 0.361 122.754 122.820 -0.711 0.000 1.902 75 A HA -0.231 4.089 4.320 -0.000 0.000 0.217 75 A C 2.678 179.822 177.584 -0.732 0.000 1.181 75 A CA 2.223 53.411 52.037 -1.415 0.000 0.623 75 A CB -0.775 17.736 19.000 -0.815 0.000 0.818 75 A HN 0.401 nan 8.150 nan 0.000 0.443 76 R N -1.025 119.247 120.500 -0.380 0.000 2.090 76 R HA -0.029 4.311 4.340 -0.000 0.000 0.228 76 R C 2.286 178.478 176.300 -0.180 0.000 1.110 76 R CA 2.159 58.124 56.100 -0.224 0.000 0.973 76 R CB -2.024 28.182 30.300 -0.157 0.000 0.869 76 R HN 0.545 nan 8.270 nan 0.000 0.440 77 T N 0.910 115.352 114.554 -0.187 0.000 2.674 77 T HA -0.069 4.281 4.350 -0.000 0.000 0.265 77 T C 1.941 176.627 174.700 -0.023 0.000 1.039 77 T CA 1.796 63.834 62.100 -0.103 0.000 1.150 77 T CB -0.205 68.603 68.868 -0.099 0.000 0.864 77 T HN 0.427 nan 8.240 nan 0.000 0.427 78 M N 0.947 120.549 119.600 0.003 0.000 2.561 78 M HA 0.213 4.693 4.480 -0.000 0.000 0.238 78 M C 0.392 176.840 176.300 0.245 0.000 1.131 78 M CA -0.078 55.357 55.300 0.224 0.000 1.046 78 M CB -0.281 32.616 32.600 0.494 0.000 1.532 78 M HN 0.159 nan 8.290 nan 0.000 0.497 79 N N 1.801 120.502 118.700 0.002 0.000 2.671 79 N HA -0.207 4.533 4.740 -0.000 0.000 0.261 79 N C -1.443 174.143 175.510 0.127 0.000 1.053 79 N CA 0.517 53.577 53.050 0.017 0.000 0.732 79 N CB -0.838 37.703 38.487 0.090 0.000 0.887 79 N HN 0.443 nan 8.380 nan 0.000 0.546 80 F N -1.444 118.511 119.950 0.007 0.000 2.588 80 F HA 0.796 5.323 4.527 -0.000 0.000 0.314 80 F C 0.222 176.021 175.800 -0.002 0.000 1.069 80 F CA -0.598 57.373 58.000 -0.047 0.000 0.931 80 F CB 0.746 39.483 39.000 -0.438 0.000 1.260 80 F HN 0.074 nan 8.300 nan 0.000 0.465 81 T N 0.137 114.863 114.554 0.286 0.000 2.943 81 T HA 0.777 5.127 4.350 -0.000 0.000 0.284 81 T C -1.093 173.755 174.700 0.247 0.000 1.015 81 T CA -0.417 61.753 62.100 0.117 0.000 1.042 81 T CB 1.668 70.532 68.868 -0.007 0.000 1.055 81 T HN 1.045 nan 8.240 nan 0.000 0.500 82 Y N -3.191 117.171 120.300 0.104 0.000 2.705 82 Y HA 0.847 5.397 4.550 -0.000 0.000 0.332 82 Y C -0.746 175.182 175.900 0.046 0.000 1.221 82 Y CA -1.181 56.969 58.100 0.083 0.000 1.059 82 Y CB 0.479 39.017 38.460 0.131 0.000 1.298 82 Y HN 0.925 nan 8.280 nan 0.000 0.459 83 E N 0.294 120.637 120.200 0.239 0.000 2.275 83 E HA 0.713 5.063 4.350 -0.000 0.000 0.270 83 E C -2.152 174.592 176.600 0.240 0.000 0.882 83 E CA -0.877 55.623 56.400 0.167 0.000 0.758 83 E CB 1.848 31.602 29.700 0.091 0.000 1.195 83 E HN 0.814 nan 8.360 nan 0.000 0.419 84 V N 4.010 124.055 119.914 0.218 0.000 2.547 84 V HA 0.741 4.861 4.120 -0.000 0.000 0.299 84 V C -0.042 176.137 176.094 0.141 0.000 1.040 84 V CA -0.723 61.660 62.300 0.138 0.000 0.913 84 V CB 1.298 33.183 31.823 0.103 0.000 0.992 84 V HN 0.996 nan 8.190 nan 0.000 0.449 85 H N 3.182 122.264 119.070 0.020 0.000 2.961 85 H HA 0.622 5.178 4.556 -0.000 0.000 0.371 85 H C -1.703 173.617 175.328 -0.014 0.000 1.190 85 H CA -1.152 54.898 56.048 0.004 0.000 1.138 85 H CB 1.705 31.468 29.762 0.002 0.000 1.816 85 H HN 0.460 nan 8.280 nan 0.000 0.551 86 L N 2.160 123.420 121.223 0.063 0.000 2.326 86 L HA 0.154 4.494 4.340 -0.000 0.000 0.278 86 L C 0.948 177.853 176.870 0.057 0.000 1.092 86 L CA -1.061 53.772 54.840 -0.012 0.000 0.810 86 L CB 1.540 43.600 42.059 0.002 0.000 1.153 86 L HN 0.414 nan 8.230 nan 0.000 0.439 87 V N 4.497 124.391 119.914 -0.034 0.000 2.539 87 V HA -0.090 4.030 4.120 -0.000 0.000 0.300 87 V C 1.437 177.556 176.094 0.042 0.000 1.019 87 V CA 0.763 63.070 62.300 0.012 0.000 1.160 87 V CB 0.825 32.609 31.823 -0.065 0.000 0.901 87 V HN 1.028 nan 8.190 nan 0.000 0.481 88 A N 5.211 128.077 122.820 0.077 0.000 1.903 88 A HA -0.205 4.115 4.320 -0.000 0.000 0.219 88 A C 1.662 179.261 177.584 0.025 0.000 1.191 88 A CA 2.087 54.152 52.037 0.046 0.000 0.638 88 A CB -0.564 18.458 19.000 0.037 0.000 0.823 88 A HN 1.143 nan 8.150 nan 0.000 0.451 89 D N -2.177 118.239 120.400 0.026 0.000 2.340 89 D HA 0.278 4.918 4.640 -0.000 0.000 0.220 89 D C 1.129 177.437 176.300 0.014 0.000 1.039 89 D CA 0.871 54.884 54.000 0.022 0.000 0.866 89 D CB -0.791 40.030 40.800 0.034 0.000 0.913 89 D HN 0.931 nan 8.370 nan 0.000 0.523 90 G N 0.174 108.971 108.800 -0.005 0.000 2.179 90 G HA2 -0.270 3.690 3.960 -0.000 0.000 0.257 90 G HA3 -0.270 3.690 3.960 -0.000 0.000 0.257 90 G C 0.049 174.922 174.900 -0.045 0.000 1.010 90 G CA 0.347 45.429 45.100 -0.030 0.000 0.736 90 G HN 0.384 nan 8.290 nan 0.000 0.513 91 K N -1.304 119.080 120.400 -0.025 0.000 2.281 91 K HA 0.679 4.999 4.320 -0.000 0.000 0.242 91 K C 0.754 177.354 176.600 -0.001 0.000 0.971 91 K CA -1.152 55.158 56.287 0.038 0.000 0.834 91 K CB 0.986 33.563 32.500 0.128 0.000 1.181 91 K HN -0.049 nan 8.250 nan 0.000 0.435 92 F N 0.668 120.702 119.950 0.140 0.000 2.098 92 F HA 0.084 4.611 4.527 -0.000 0.000 0.294 92 F C 1.239 177.126 175.800 0.145 0.000 1.107 92 F CA 1.454 59.531 58.000 0.127 0.000 1.234 92 F CB 0.260 39.355 39.000 0.158 0.000 1.002 92 F HN 0.765 nan 8.300 nan 0.000 0.472 93 G N -0.063 108.978 108.800 0.401 0.000 2.621 93 G HA2 0.363 4.323 3.960 -0.000 0.000 0.355 93 G HA3 0.363 4.323 3.960 -0.000 0.000 0.355 93 G C -0.978 174.228 174.900 0.509 0.000 1.509 93 G CA -0.603 44.732 45.100 0.392 0.000 1.000 93 G HN 0.328 nan 8.290 nan 0.000 0.646 94 T N -1.144 113.665 114.554 0.425 0.000 2.864 94 T HA 0.760 5.110 4.350 -0.000 0.000 0.299 94 T C -0.524 174.020 174.700 -0.259 0.000 1.166 94 T CA -0.745 61.476 62.100 0.202 0.000 1.007 94 T CB 2.400 71.342 68.868 0.124 0.000 1.219 94 T HN 0.815 nan 8.240 nan 0.000 0.506 95 Q N 0.451 119.737 119.800 -0.858 0.000 2.314 95 Q HA 0.589 4.929 4.340 -0.000 0.000 0.259 95 Q C -0.472 175.237 176.000 -0.486 0.000 0.951 95 Q CA -0.322 54.814 55.803 -1.113 0.000 0.909 95 Q CB 0.625 28.351 28.738 -1.686 0.000 1.236 95 Q HN 0.942 nan 8.270 nan 0.000 0.444 96 E N 1.543 121.549 120.200 -0.323 0.000 2.244 96 E HA 0.733 5.083 4.350 -0.000 0.000 0.266 96 E C -0.784 175.731 176.600 -0.141 0.000 0.914 96 E CA -0.286 56.013 56.400 -0.168 0.000 0.794 96 E CB 1.064 30.712 29.700 -0.087 0.000 1.210 96 E HN 0.821 nan 8.360 nan 0.000 0.414 97 R N -0.453 119.993 120.500 -0.090 0.000 2.441 97 R HA 0.796 5.136 4.340 -0.000 0.000 0.284 97 R C 0.371 176.645 176.300 -0.044 0.000 1.070 97 R CA 0.385 56.447 56.100 -0.064 0.000 1.047 97 R CB -0.054 30.220 30.300 -0.042 0.000 1.016 97 R HN 1.906 nan 8.270 nan 0.000 0.477 104 K N 0.754 121.131 120.400 -0.038 0.000 2.281 104 K HA 0.963 5.283 4.320 -0.000 0.000 0.242 104 K C -0.634 175.895 176.600 -0.118 0.000 0.971 104 K CA -0.209 56.016 56.287 -0.103 0.000 0.834 104 K CB 1.898 34.313 32.500 -0.143 0.000 1.181 104 K HN 1.207 nan 8.250 nan 0.000 0.435 105 E N -0.298 119.788 120.200 -0.190 0.000 2.366 105 E HA 0.593 4.943 4.350 -0.000 0.000 0.278 105 E C -1.973 174.504 176.600 -0.205 0.000 0.923 105 E CA -0.468 55.857 56.400 -0.125 0.000 0.761 105 E CB 1.049 30.727 29.700 -0.035 0.000 1.231 105 E HN 0.568 nan 8.360 nan 0.000 0.443 106 W N 3.599 124.848 121.300 -0.084 0.000 2.438 106 W HA 0.467 5.127 4.660 -0.000 0.000 0.324 106 W C 0.753 177.258 176.519 -0.022 0.000 1.119 106 W CA -0.347 56.956 57.345 -0.070 0.000 1.221 106 W CB 0.856 30.251 29.460 -0.109 0.000 1.253 106 W HN 0.528 nan 8.180 nan 0.000 0.555 107 N N 1.276 120.135 118.700 0.265 0.000 2.813 107 N HA 0.774 5.514 4.740 -0.000 0.000 0.320 107 N C 0.587 176.214 175.510 0.196 0.000 1.315 107 N CA -0.375 52.780 53.050 0.175 0.000 0.871 107 N CB 0.797 39.356 38.487 0.120 0.000 1.241 107 N HN 0.591 nan 8.380 nan 0.000 0.602 108 G N 0.291 109.172 108.800 0.134 0.000 2.578 108 G HA2 -0.348 3.612 3.960 -0.000 0.000 0.275 108 G HA3 -0.348 3.612 3.960 -0.000 0.000 0.275 108 G C 0.653 175.598 174.900 0.074 0.000 1.271 108 G CA 0.656 45.820 45.100 0.106 0.000 0.941 108 G HN 0.651 nan 8.290 nan 0.000 0.564 109 M N -0.332 119.291 119.600 0.039 0.000 2.213 109 M HA -0.057 4.423 4.480 -0.000 0.000 0.263 109 M C 2.912 179.200 176.300 -0.019 0.000 1.062 109 M CA 1.818 57.114 55.300 -0.007 0.000 1.105 109 M CB -0.360 32.215 32.600 -0.042 0.000 1.385 109 M HN 0.523 nan 8.290 nan 0.000 0.417 110 M N -0.002 119.596 119.600 -0.004 0.000 2.080 110 M HA -0.107 4.373 4.480 -0.000 0.000 0.260 110 M C 2.407 178.647 176.300 -0.099 0.000 1.068 110 M CA 1.945 57.155 55.300 -0.151 0.000 1.109 110 M CB -1.841 30.623 32.600 -0.226 0.000 1.342 110 M HN 0.399 nan 8.290 nan 0.000 0.405 111 G N -0.274 108.569 108.800 0.072 0.000 2.418 111 G HA2 -0.202 3.758 3.960 -0.000 0.000 0.217 111 G HA3 -0.202 3.758 3.960 -0.000 0.000 0.217 111 G C 1.510 176.435 174.900 0.043 0.000 1.158 111 G CA 0.615 45.776 45.100 0.102 0.000 0.771 111 G HN 0.524 nan 8.290 nan 0.000 0.545 112 E N -0.375 119.847 120.200 0.036 0.000 2.106 112 E HA -0.086 4.264 4.350 -0.000 0.000 0.192 112 E C 2.404 179.011 176.600 0.012 0.000 0.984 112 E CA 0.665 57.090 56.400 0.041 0.000 0.806 112 E CB -0.120 29.625 29.700 0.075 0.000 0.750 112 E HN 0.369 nan 8.360 nan 0.000 0.458 113 L N 0.816 122.019 121.223 -0.033 0.000 2.056 113 L HA -0.119 4.221 4.340 -0.000 0.000 0.207 113 L C 2.044 178.879 176.870 -0.057 0.000 1.078 113 L CA 1.462 56.265 54.840 -0.062 0.000 0.749 113 L CB -0.263 41.722 42.059 -0.124 0.000 0.901 113 L HN 0.068 nan 8.230 nan 0.000 0.433 114 L N -0.576 120.605 121.223 -0.071 0.000 2.275 114 L HA -0.097 4.243 4.340 -0.000 0.000 0.215 114 L C 2.293 179.164 176.870 0.002 0.000 1.119 114 L CA 1.150 55.963 54.840 -0.045 0.000 0.790 114 L CB -0.515 41.507 42.059 -0.062 0.000 0.919 114 L HN 0.516 nan 8.230 nan 0.000 0.443 115 S N -1.506 114.201 115.700 0.011 0.000 2.548 115 S HA 0.205 4.675 4.470 -0.000 0.000 0.215 115 S C 1.515 176.125 174.600 0.017 0.000 0.976 115 S CA 0.347 58.560 58.200 0.023 0.000 0.908 115 S CB 0.696 63.914 63.200 0.030 0.000 0.781 115 S HN 0.483 nan 8.310 nan 0.000 0.519 116 G N 1.216 110.024 108.800 0.013 0.000 2.175 116 G HA2 -0.300 3.660 3.960 -0.000 0.000 0.244 116 G HA3 -0.300 3.660 3.960 -0.000 0.000 0.244 116 G C 0.729 175.642 174.900 0.021 0.000 0.982 116 G CA 0.344 45.453 45.100 0.014 0.000 0.641 116 G HN 0.530 nan 8.290 nan 0.000 0.527 117 Q N -0.100 119.717 119.800 0.029 0.000 2.291 117 Q HA 0.397 4.737 4.340 -0.000 0.000 0.205 117 Q C 1.261 177.325 176.000 0.106 0.000 0.970 117 Q CA 1.236 57.062 55.803 0.038 0.000 0.876 117 Q CB 0.094 28.858 28.738 0.043 0.000 0.935 117 Q HN 1.091 nan 8.270 nan 0.000 0.455 118 A N -0.237 122.636 122.820 0.088 0.000 2.539 118 A HA 0.348 4.668 4.320 -0.000 0.000 0.296 118 A C -0.882 176.708 177.584 0.011 0.000 1.073 118 A CA -0.775 51.313 52.037 0.085 0.000 0.700 118 A CB 1.377 20.405 19.000 0.046 0.000 1.296 118 A HN -0.030 nan 8.150 nan 0.000 0.405 119 D N 0.350 120.740 120.400 -0.017 0.000 2.417 119 D HA 0.194 4.834 4.640 -0.000 0.000 0.207 119 D C -0.007 176.237 176.300 -0.093 0.000 1.075 119 D CA 0.905 54.877 54.000 -0.045 0.000 0.851 119 D CB 0.680 41.450 40.800 -0.051 0.000 0.976 119 D HN 0.556 nan 8.370 nan 0.000 0.505 120 M N 0.802 120.335 119.600 -0.113 0.000 2.414 120 M HA 0.307 4.787 4.480 -0.000 0.000 0.287 120 M C -2.123 174.103 176.300 -0.124 0.000 1.181 120 M CA -0.448 54.771 55.300 -0.136 0.000 0.933 120 M CB 2.569 35.045 32.600 -0.206 0.000 1.732 120 M HN -0.316 nan 8.290 nan 0.000 0.486 121 I N 4.527 125.033 120.570 -0.107 0.000 2.321 121 I HA 0.420 4.590 4.170 -0.000 0.000 0.291 121 I C -0.847 175.238 176.117 -0.054 0.000 0.998 121 I CA -0.849 60.397 61.300 -0.091 0.000 1.227 121 I CB 1.649 39.603 38.000 -0.076 0.000 1.368 121 I HN 0.366 nan 8.210 nan 0.000 0.466 122 V N 6.531 126.399 119.914 -0.076 0.000 2.289 122 V HA 0.792 4.912 4.120 -0.000 0.000 0.272 122 V C 0.103 176.163 176.094 -0.056 0.000 1.026 122 V CA -0.155 62.107 62.300 -0.063 0.000 0.807 122 V CB 0.708 32.456 31.823 -0.124 0.000 1.044 122 V HN 0.911 nan 8.190 nan 0.000 0.443 123 A N 6.157 128.986 122.820 0.016 0.000 2.467 123 A HA 0.868 5.188 4.320 -0.000 0.000 0.301 123 A C -3.038 174.525 177.584 -0.035 0.000 1.126 123 A CA -0.950 51.076 52.037 -0.018 0.000 0.632 123 A CB 1.499 20.467 19.000 -0.054 0.000 1.331 123 A HN 0.352 nan 8.150 nan 0.000 0.482 124 P HA 0.305 nan 4.420 nan 0.000 0.225 124 P C -0.870 175.769 177.300 -1.102 0.000 1.813 124 P CA 0.141 62.443 63.100 -1.331 0.000 1.013 124 P CB -0.325 30.308 31.700 -1.779 0.000 1.961 125 L N 2.355 123.314 121.223 -0.439 0.000 2.261 125 L HA 0.294 4.634 4.340 -0.000 0.000 0.289 125 L C 0.155 176.983 176.870 -0.070 0.000 1.059 125 L CA 0.159 54.938 54.840 -0.101 0.000 0.816 125 L CB 0.575 42.721 42.059 0.145 0.000 1.191 125 L HN -0.007 nan 8.230 nan 0.000 0.431 126 T N 6.457 120.942 114.554 -0.115 0.000 2.888 126 T HA 0.268 4.618 4.350 -0.000 0.000 0.301 126 T C 0.449 174.983 174.700 -0.277 0.000 1.001 126 T CA 0.218 62.241 62.100 -0.128 0.000 1.147 126 T CB -0.086 68.661 68.868 -0.202 0.000 0.931 126 T HN 0.398 nan 8.240 nan 0.000 0.541 127 I N 5.279 125.510 120.570 -0.565 0.000 2.396 127 I HA 0.250 4.420 4.170 -0.000 0.000 0.289 127 I C 0.400 176.173 176.117 -0.573 0.000 1.056 127 I CA -0.415 60.209 61.300 -1.127 0.000 1.365 127 I CB 0.183 37.605 38.000 -0.962 0.000 1.407 127 I HN 0.705 nan 8.210 nan 0.000 0.509 128 N N 3.622 122.083 118.700 -0.398 0.000 2.525 128 N HA 0.179 4.918 4.740 -0.000 0.000 0.270 128 N C -0.005 175.550 175.510 0.075 0.000 1.321 128 N CA -1.038 51.990 53.050 -0.036 0.000 0.797 128 N CB 0.498 39.067 38.487 0.137 0.000 1.529 128 N HN 0.384 nan 8.380 nan 0.000 0.491 129 N N -0.002 118.766 118.700 0.114 0.000 2.069 129 N HA -0.223 4.517 4.740 -0.000 0.000 0.191 129 N C 0.705 176.350 175.510 0.225 0.000 1.031 129 N CA 1.957 55.090 53.050 0.138 0.000 0.852 129 N CB 0.031 38.579 38.487 0.103 0.000 1.018 129 N HN 0.628 nan 8.380 nan 0.000 0.423 130 E N 0.133 120.496 120.200 0.273 0.000 2.070 130 E HA -0.182 4.168 4.350 -0.000 0.000 0.197 130 E C 2.166 179.137 176.600 0.618 0.000 1.004 130 E CA 1.454 58.105 56.400 0.419 0.000 0.805 130 E CB -0.131 29.809 29.700 0.401 0.000 0.744 130 E HN 0.414 nan 8.360 nan 0.000 0.451 131 R N -0.084 120.723 120.500 0.511 0.000 2.093 131 R HA 0.128 4.468 4.340 -0.000 0.000 0.224 131 R C 2.286 178.804 176.300 0.362 0.000 1.101 131 R CA 0.950 57.261 56.100 0.352 0.000 0.979 131 R CB -0.282 30.254 30.300 0.393 0.000 0.877 131 R HN 0.162 nan 8.270 nan 0.000 0.441 132 A N 1.188 124.300 122.820 0.486 0.000 2.076 132 A HA -0.206 4.114 4.320 -0.000 0.000 0.220 132 A C 1.898 179.582 177.584 0.166 0.000 1.160 132 A CA 1.173 53.435 52.037 0.374 0.000 0.653 132 A CB -0.315 18.870 19.000 0.308 0.000 0.801 132 A HN 0.343 nan 8.150 nan 0.000 0.455 133 Q N -2.129 117.766 119.800 0.157 0.000 2.224 133 Q HA -0.151 4.189 4.340 -0.000 0.000 0.203 133 Q C 1.106 176.929 176.000 -0.295 0.000 0.970 133 Q CA 1.549 57.303 55.803 -0.082 0.000 0.865 133 Q CB -0.119 28.534 28.738 -0.142 0.000 0.922 133 Q HN 0.926 nan 8.270 nan 0.000 0.445 134 Y N -0.926 119.393 120.300 0.033 0.000 2.535 134 Y HA 0.239 4.789 4.550 -0.000 0.000 0.264 134 Y C 1.063 176.872 175.900 -0.150 0.000 1.087 134 Y CA -0.476 57.594 58.100 -0.049 0.000 1.285 134 Y CB 0.635 39.043 38.460 -0.087 0.000 1.200 134 Y HN 0.019 nan 8.280 nan 0.000 0.514 135 I N -2.058 118.463 120.570 -0.083 0.000 3.206 135 I HA 0.688 4.858 4.170 -0.000 0.000 0.313 135 I C -0.801 175.181 176.117 -0.225 0.000 1.103 135 I CA -1.454 59.714 61.300 -0.220 0.000 0.985 135 I CB 2.326 40.073 38.000 -0.421 0.000 1.240 135 I HN -0.203 nan 8.210 nan 0.000 0.464 136 E N 1.533 121.590 120.200 -0.239 0.000 2.133 136 E HA 0.478 4.828 4.350 -0.000 0.000 0.274 136 E C -2.010 174.469 176.600 -0.202 0.000 0.930 136 E CA -0.279 56.043 56.400 -0.130 0.000 0.770 136 E CB 0.940 30.610 29.700 -0.050 0.000 1.104 136 E HN 0.470 nan 8.360 nan 0.000 0.403 137 F N 2.782 122.735 119.950 0.006 0.000 2.422 137 F HA 0.357 4.884 4.527 -0.000 0.000 0.333 137 F C 0.977 176.793 175.800 0.027 0.000 1.095 137 F CA -0.558 57.448 58.000 0.009 0.000 1.038 137 F CB 1.671 40.664 39.000 -0.011 0.000 1.156 137 F HN 0.573 nan 8.300 nan 0.000 0.483 138 S N 2.264 118.117 115.700 0.255 0.000 2.641 138 S HA 0.363 4.833 4.470 -0.000 0.000 0.261 138 S C -0.081 174.615 174.600 0.160 0.000 1.257 138 S CA -1.058 57.255 58.200 0.188 0.000 0.983 138 S CB 0.598 63.919 63.200 0.202 0.000 0.990 138 S HN 0.399 nan 8.310 nan 0.000 0.572 139 K N 1.453 121.936 120.400 0.138 0.000 2.319 139 K HA 0.298 4.618 4.320 -0.000 0.000 0.265 139 K C -2.555 174.085 176.600 0.066 0.000 1.000 139 K CA -1.747 54.596 56.287 0.094 0.000 0.943 139 K CB -0.301 32.278 32.500 0.132 0.000 0.950 139 K HN 0.444 nan 8.250 nan 0.000 0.485 140 P HA -0.067 nan 4.420 nan 0.000 0.264 140 P C 0.152 177.461 177.300 0.015 0.000 1.183 140 P CA 0.271 63.168 63.100 -0.338 0.000 0.763 140 P CB 0.080 31.189 31.700 -0.985 0.000 0.807 141 F N 1.449 121.455 119.950 0.093 0.000 2.749 141 F HA 0.492 5.019 4.527 -0.000 0.000 0.300 141 F C 0.363 176.345 175.800 0.302 0.000 1.103 141 F CA -0.388 57.772 58.000 0.266 0.000 1.342 141 F CB 0.030 39.159 39.000 0.214 0.000 1.098 141 F HN 0.037 nan 8.300 nan 0.000 0.586 142 K N 0.264 120.601 120.400 -0.105 0.000 2.571 142 K HA 0.361 4.681 4.320 -0.000 0.000 0.252 142 K C -2.235 174.048 176.600 -0.528 0.000 0.956 142 K CA -0.530 55.692 56.287 -0.109 0.000 0.822 142 K CB 0.661 33.083 32.500 -0.131 0.000 1.286 142 K HN 0.057 nan 8.250 nan 0.000 0.439 143 Y N 3.144 123.288 120.300 -0.261 0.000 2.330 143 Y HA 0.455 5.005 4.550 0.000 0.000 0.336 143 Y C 0.611 176.271 175.900 -0.400 0.000 1.036 143 Y CA 0.104 57.992 58.100 -0.354 0.000 1.125 143 Y CB 1.954 40.270 38.460 -0.239 0.000 1.194 143 Y HN 0.766 nan 8.280 nan 0.000 0.469 144 Q N 1.530 121.084 119.800 -0.410 0.000 2.573 144 Q HA 0.890 5.230 4.340 -0.000 0.000 0.388 144 Q C -0.838 174.875 176.000 -0.480 0.000 0.613 144 Q CA -0.792 54.755 55.803 -0.427 0.000 0.962 144 Q CB 1.311 29.710 28.738 -0.566 0.000 1.032 144 Q HN 0.727 nan 8.270 nan 0.000 0.466 145 G N -0.642 107.844 108.800 -0.522 0.000 2.428 145 G HA2 0.508 4.468 3.960 -0.000 0.000 0.305 145 G HA3 0.508 4.468 3.960 -0.000 0.000 0.305 145 G C -1.854 172.679 174.900 -0.612 0.000 1.260 145 G CA -0.996 43.752 45.100 -0.587 0.000 0.853 145 G HN 0.441 nan 8.290 nan 0.000 0.480 146 L N 0.416 121.192 121.223 -0.745 0.000 2.325 146 L HA 0.766 5.106 4.340 -0.000 0.000 0.278 146 L C 0.501 176.851 176.870 -0.867 0.000 1.023 146 L CA -0.589 53.751 54.840 -0.834 0.000 0.811 146 L CB 1.926 43.367 42.059 -1.031 0.000 1.249 146 L HN 0.716 nan 8.230 nan 0.000 0.431 147 T N 2.351 116.644 114.554 -0.434 0.000 2.654 147 T HA 0.690 5.040 4.350 -0.000 0.000 0.289 147 T C -1.219 173.518 174.700 0.061 0.000 1.062 147 T CA -0.434 61.590 62.100 -0.126 0.000 1.041 147 T CB 1.454 70.282 68.868 -0.065 0.000 1.417 147 T HN 0.362 nan 8.240 nan 0.000 0.510 148 I N 2.178 122.832 120.570 0.139 0.000 2.498 148 I HA 0.530 4.700 4.170 -0.000 0.000 0.290 148 I C -1.211 174.988 176.117 0.136 0.000 1.032 148 I CA -0.996 60.398 61.300 0.156 0.000 1.073 148 I CB 1.988 40.106 38.000 0.197 0.000 1.251 148 I HN 0.374 nan 8.210 nan 0.000 0.426 149 L N 8.422 129.739 121.223 0.157 0.000 2.307 149 L HA 0.757 5.097 4.340 -0.000 0.000 0.284 149 L C -0.409 176.572 176.870 0.185 0.000 1.023 149 L CA -0.260 54.686 54.840 0.177 0.000 0.810 149 L CB 1.534 43.737 42.059 0.240 0.000 1.231 149 L HN 0.484 nan 8.230 nan 0.000 0.423 150 V N 0.556 120.560 119.914 0.149 0.000 3.167 150 V HA 0.869 4.989 4.120 -0.000 0.000 0.310 150 V C -0.197 175.960 176.094 0.105 0.000 1.207 150 V CA -0.652 61.735 62.300 0.144 0.000 1.059 150 V CB 1.068 32.999 31.823 0.180 0.000 1.079 150 V HN 0.829 nan 8.190 nan 0.000 0.446 151 K N 0.262 120.720 120.400 0.096 0.000 2.249 151 K HA 0.743 5.063 4.320 -0.000 0.000 0.280 151 K C 0.419 177.063 176.600 0.074 0.000 1.033 151 K CA -0.084 56.245 56.287 0.071 0.000 0.946 151 K CB 0.016 32.553 32.500 0.062 0.000 1.005 151 K HN 1.948 nan 8.250 nan 0.000 0.469 152 K N 0.516 120.950 120.400 0.057 0.000 2.473 152 K HA 0.410 4.730 4.320 -0.000 0.000 0.277 152 K C 1.514 178.147 176.600 0.054 0.000 1.052 152 K CA 0.854 57.172 56.287 0.051 0.000 1.114 152 K CB -0.953 31.569 32.500 0.038 0.000 0.869 152 K HN 2.278 nan 8.250 nan 0.000 0.481 153 G N 1.295 110.129 108.800 0.057 0.000 2.352 153 G HA2 -0.177 3.783 3.960 -0.000 0.000 0.204 153 G HA3 -0.177 3.783 3.960 -0.000 0.000 0.204 153 G C 0.685 175.626 174.900 0.069 0.000 1.004 153 G CA 0.096 45.229 45.100 0.055 0.000 0.648 153 G HN 1.131 nan 8.290 nan 0.000 0.491 154 T N 2.418 117.030 114.554 0.096 0.000 2.817 154 T HA 0.537 4.887 4.350 -0.000 0.000 0.295 154 T C 0.681 175.442 174.700 0.100 0.000 0.958 154 T CA 0.868 63.048 62.100 0.134 0.000 1.157 154 T CB 0.874 69.867 68.868 0.209 0.000 0.898 154 T HN 1.027 nan 8.240 nan 0.000 0.536 155 R N 3.219 123.758 120.500 0.064 0.000 2.230 155 R HA 0.581 4.921 4.340 -0.000 0.000 0.337 155 R C -0.672 175.613 176.300 -0.025 0.000 1.063 155 R CA -0.484 55.628 56.100 0.020 0.000 0.935 155 R CB -0.516 29.785 30.300 0.002 0.000 1.121 155 R HN 0.594 nan 8.270 nan 0.000 0.486 156 I N 1.057 121.620 120.570 -0.011 0.000 2.545 156 I HA 0.355 4.525 4.170 -0.000 0.000 0.292 156 I C 1.249 177.347 176.117 -0.032 0.000 1.040 156 I CA -0.287 60.979 61.300 -0.057 0.000 1.068 156 I CB 2.723 40.711 38.000 -0.020 0.000 1.251 156 I HN 0.616 nan 8.210 nan 0.000 0.424 157 T N 2.988 117.508 114.554 -0.058 0.000 2.698 157 T HA 0.308 4.657 4.350 -0.000 0.000 0.260 157 T C 0.674 175.364 174.700 -0.017 0.000 1.044 157 T CA 1.261 63.339 62.100 -0.036 0.000 1.149 157 T CB -0.079 68.758 68.868 -0.051 0.000 0.864 157 T HN 0.850 nan 8.240 nan 0.000 0.419 158 G N -0.503 108.276 108.800 -0.035 0.000 2.392 158 G HA2 0.302 4.262 3.960 -0.000 0.000 0.260 158 G HA3 0.302 4.262 3.960 -0.000 0.000 0.260 158 G C -0.050 174.800 174.900 -0.083 0.000 1.226 158 G CA -0.411 44.681 45.100 -0.014 0.000 0.913 158 G HN 0.206 nan 8.290 nan 0.000 0.483 159 I N 0.593 121.070 120.570 -0.155 0.000 3.334 159 I HA 0.097 4.267 4.170 -0.000 0.000 0.282 159 I C 1.211 177.205 176.117 -0.205 0.000 1.313 159 I CA 0.646 61.769 61.300 -0.294 0.000 1.396 159 I CB -0.316 37.244 38.000 -0.733 0.000 1.054 159 I HN 0.457 nan 8.210 nan 0.000 0.495 160 N N -0.036 118.579 118.700 -0.142 0.000 2.205 160 N HA -0.013 4.727 4.740 -0.000 0.000 0.201 160 N C 0.204 175.654 175.510 -0.099 0.000 1.128 160 N CA -0.272 52.715 53.050 -0.106 0.000 0.867 160 N CB 0.365 38.805 38.487 -0.079 0.000 0.996 160 N HN 0.270 nan 8.380 nan 0.000 0.503 161 D N 1.722 122.051 120.400 -0.119 0.000 2.443 161 D HA -0.005 4.635 4.640 -0.000 0.000 0.239 161 D C -1.660 174.558 176.300 -0.137 0.000 1.136 161 D CA -1.412 52.509 54.000 -0.132 0.000 0.879 161 D CB 1.442 42.141 40.800 -0.168 0.000 1.195 161 D HN 0.013 nan 8.370 nan 0.000 0.443 162 P HA -0.088 nan 4.420 nan 0.000 0.219 162 P C 0.916 178.153 177.300 -0.105 0.000 1.146 162 P CA 1.172 64.217 63.100 -0.091 0.000 0.808 162 P CB 0.183 31.837 31.700 -0.077 0.000 0.779 163 R N -1.152 119.231 120.500 -0.194 0.000 2.285 163 R HA 0.044 4.384 4.340 -0.000 0.000 0.213 163 R C 1.869 178.092 176.300 -0.128 0.000 1.068 163 R CA 0.781 56.733 56.100 -0.247 0.000 1.004 163 R CB -0.492 29.424 30.300 -0.640 0.000 0.873 163 R HN 0.298 nan 8.270 nan 0.000 0.467 164 L N -0.743 120.373 121.223 -0.178 0.000 2.445 164 L HA 0.133 4.473 4.340 -0.000 0.000 0.207 164 L C 2.163 179.009 176.870 -0.039 0.000 1.053 164 L CA 0.096 54.785 54.840 -0.252 0.000 0.841 164 L CB -0.152 41.635 42.059 -0.454 0.000 1.074 164 L HN -0.022 nan 8.230 nan 0.000 0.479 165 R N 0.588 121.063 120.500 -0.042 0.000 2.148 165 R HA -0.022 4.318 4.340 -0.000 0.000 0.223 165 R C 0.461 176.789 176.300 0.047 0.000 1.088 165 R CA 0.667 56.773 56.100 0.011 0.000 0.985 165 R CB -0.613 29.675 30.300 -0.021 0.000 0.880 165 R HN 0.204 nan 8.270 nan 0.000 0.451 166 N N 0.835 119.559 118.700 0.040 0.000 2.813 166 N HA 0.214 4.954 4.740 -0.000 0.000 0.282 166 N C -2.704 172.856 175.510 0.084 0.000 1.748 166 N CA -1.824 51.259 53.050 0.055 0.000 0.860 166 N CB 0.712 39.215 38.487 0.025 0.000 1.204 166 N HN -0.139 nan 8.380 nan 0.000 0.490 167 P HA 0.085 nan 4.420 nan 0.000 0.269 167 P C -0.698 176.718 177.300 0.194 0.000 1.211 167 P CA 0.088 63.297 63.100 0.181 0.000 0.781 167 P CB 0.662 32.485 31.700 0.205 0.000 0.877 168 S N -2.381 113.469 115.700 0.250 0.000 2.587 168 S HA 0.497 4.967 4.470 -0.000 0.000 0.269 168 S C 0.508 175.250 174.600 0.237 0.000 1.154 168 S CA -0.147 58.173 58.200 0.200 0.000 0.824 168 S CB 0.557 63.840 63.200 0.138 0.000 1.118 168 S HN 0.323 nan 8.310 nan 0.000 0.462 169 D N -0.275 120.218 120.400 0.156 0.000 2.378 169 D HA 0.261 4.901 4.640 -0.000 0.000 0.227 169 D C 1.675 178.052 176.300 0.127 0.000 1.012 169 D CA 1.310 55.385 54.000 0.125 0.000 0.905 169 D CB -0.770 40.077 40.800 0.078 0.000 0.895 169 D HN 0.935 nan 8.370 nan 0.000 0.532 170 K N -0.534 119.953 120.400 0.145 0.000 2.186 170 K HA 0.371 4.691 4.320 -0.000 0.000 0.202 170 K C 0.587 177.263 176.600 0.125 0.000 1.052 170 K CA 0.525 56.884 56.287 0.119 0.000 0.965 170 K CB -0.123 32.437 32.500 0.100 0.000 0.746 170 K HN 0.542 nan 8.250 nan 0.000 0.457 171 F N 0.774 120.756 119.950 0.053 0.000 2.532 171 F HA 0.487 5.014 4.527 -0.000 0.000 0.365 171 F C -1.071 174.903 175.800 0.290 0.000 1.112 171 F CA -2.047 55.987 58.000 0.057 0.000 1.082 171 F CB 0.947 39.958 39.000 0.018 0.000 1.319 171 F HN -0.074 nan 8.300 nan 0.000 0.457 172 I N 6.761 127.459 120.570 0.214 0.000 2.428 172 I HA 0.246 4.416 4.170 -0.000 0.000 0.289 172 I C -0.639 175.495 176.117 0.029 0.000 1.019 172 I CA -0.413 60.904 61.300 0.028 0.000 1.351 172 I CB 0.566 38.337 38.000 -0.381 0.000 1.412 172 I HN 0.462 nan 8.210 nan 0.000 0.513 173 Y N 4.112 124.547 120.300 0.224 0.000 2.581 173 Y HA 0.982 5.532 4.550 0.000 0.000 0.345 173 Y C -0.593 175.462 175.900 0.259 0.000 1.036 173 Y CA -1.374 56.822 58.100 0.160 0.000 1.042 173 Y CB 1.191 39.754 38.460 0.171 0.000 1.289 173 Y HN 0.710 nan 8.280 nan 0.000 0.471 174 A N 0.609 123.687 122.820 0.430 0.000 2.467 174 A HA 0.801 5.121 4.320 -0.000 0.000 0.301 174 A C -1.107 176.739 177.584 0.435 0.000 1.126 174 A CA -0.078 52.186 52.037 0.378 0.000 0.632 174 A CB 1.287 20.511 19.000 0.373 0.000 1.331 174 A HN 1.147 nan 8.150 nan 0.000 0.482 175 T N -1.627 113.165 114.554 0.396 0.000 2.626 175 T HA 0.605 4.955 4.350 -0.000 0.000 0.279 175 T C -1.289 173.644 174.700 0.388 0.000 0.983 175 T CA 0.004 62.381 62.100 0.461 0.000 1.059 175 T CB 1.113 70.198 68.868 0.361 0.000 1.396 175 T HN 1.117 nan 8.240 nan 0.000 0.519 176 V N 2.700 122.778 119.914 0.273 0.000 2.509 176 V HA 0.426 4.546 4.120 -0.000 0.000 0.284 176 V C 0.362 176.601 176.094 0.241 0.000 1.047 176 V CA -0.654 61.721 62.300 0.126 0.000 0.952 176 V CB 1.204 32.905 31.823 -0.204 0.000 0.988 176 V HN 0.729 nan 8.190 nan 0.000 0.469 177 K N 2.980 123.496 120.400 0.193 0.000 2.414 177 K HA 0.174 4.494 4.320 -0.000 0.000 0.272 177 K C 0.392 177.135 176.600 0.239 0.000 0.993 177 K CA 0.071 56.471 56.287 0.190 0.000 0.964 177 K CB 0.048 32.619 32.500 0.118 0.000 0.925 177 K HN 0.695 nan 8.250 nan 0.000 0.487 178 Q N -0.578 119.362 119.800 0.234 0.000 2.453 178 Q HA -0.224 4.116 4.340 -0.000 0.000 0.294 178 Q C -0.617 175.590 176.000 0.345 0.000 1.295 178 Q CA 0.779 56.733 55.803 0.251 0.000 0.853 178 Q CB -1.577 27.284 28.738 0.206 0.000 1.193 178 Q HN 0.699 nan 8.270 nan 0.000 0.461 179 S N -2.593 113.330 115.700 0.372 0.000 2.677 179 S HA 0.617 5.087 4.470 -0.000 0.000 0.304 179 S C 1.205 175.992 174.600 0.311 0.000 1.108 179 S CA -0.285 58.154 58.200 0.400 0.000 0.944 179 S CB 1.824 65.368 63.200 0.572 0.000 1.127 179 S HN 0.357 nan 8.310 nan 0.000 0.511 180 S N 0.309 116.120 115.700 0.184 0.000 2.419 180 S HA -0.106 4.364 4.470 -0.000 0.000 0.233 180 S C 1.643 176.422 174.600 0.299 0.000 1.016 180 S CA 1.173 59.488 58.200 0.192 0.000 0.974 180 S CB -1.005 62.221 63.200 0.043 0.000 0.786 180 S HN 0.617 nan 8.310 nan 0.000 0.492 181 V N 2.391 122.499 119.914 0.322 0.000 2.453 181 V HA -0.127 3.993 4.120 -0.000 0.000 0.247 181 V C 2.566 179.011 176.094 0.585 0.000 1.048 181 V CA 2.041 64.639 62.300 0.495 0.000 1.049 181 V CB -1.003 31.130 31.823 0.518 0.000 0.672 181 V HN 0.542 nan 8.190 nan 0.000 0.457 182 D N 0.378 121.058 120.400 0.467 0.000 2.117 182 D HA -0.169 4.471 4.640 -0.000 0.000 0.197 182 D C 1.977 178.481 176.300 0.339 0.000 0.987 182 D CA 1.508 55.767 54.000 0.431 0.000 0.829 182 D CB -0.163 40.854 40.800 0.362 0.000 0.961 182 D HN 0.422 nan 8.370 nan 0.000 0.460 183 I N -0.357 120.380 120.570 0.279 0.000 2.208 183 I HA -0.266 3.904 4.170 -0.000 0.000 0.245 183 I C 2.059 178.247 176.117 0.118 0.000 1.097 183 I CA 1.007 62.410 61.300 0.171 0.000 1.363 183 I CB -0.445 37.676 38.000 0.201 0.000 1.051 183 I HN 0.162 nan 8.210 nan 0.000 0.413 184 Y N 1.280 121.610 120.300 0.049 0.000 2.114 184 Y HA -0.281 4.269 4.550 -0.000 0.000 0.284 184 Y C 2.202 177.994 175.900 -0.181 0.000 1.143 184 Y CA 1.642 59.641 58.100 -0.168 0.000 1.135 184 Y CB -0.586 37.727 38.460 -0.246 0.000 0.980 184 Y HN -0.017 nan 8.280 nan 0.000 0.499 185 F N -0.058 119.863 119.950 -0.049 0.000 2.325 185 F HA -0.031 4.496 4.527 -0.000 0.000 0.299 185 F C 2.625 178.226 175.800 -0.331 0.000 1.090 185 F CA 1.533 59.459 58.000 -0.123 0.000 1.392 185 F CB -0.386 38.746 39.000 0.219 0.000 1.053 185 F HN -0.035 nan 8.300 nan 0.000 0.521 186 R N 0.577 120.863 120.500 -0.356 0.000 2.200 186 R HA -0.025 4.315 4.340 -0.000 0.000 0.208 186 R C 2.577 178.617 176.300 -0.433 0.000 1.033 186 R CA 0.983 56.579 56.100 -0.840 0.000 1.000 186 R CB -0.052 29.775 30.300 -0.789 0.000 0.906 186 R HN 0.194 nan 8.270 nan 0.000 0.462 187 R N 0.459 120.772 120.500 -0.310 0.000 2.066 187 R HA 0.081 4.421 4.340 -0.000 0.000 0.224 187 R C 0.894 177.031 176.300 -0.271 0.000 1.122 187 R CA 0.722 56.675 56.100 -0.246 0.000 0.974 187 R CB -0.727 29.452 30.300 -0.201 0.000 0.871 187 R HN 0.192 nan 8.270 nan 0.000 0.435 188 Q N 1.800 121.366 119.800 -0.390 0.000 2.324 188 Q HA 0.148 4.488 4.340 -0.000 0.000 0.257 188 Q C 1.628 177.488 176.000 -0.235 0.000 1.080 188 Q CA 0.435 56.021 55.803 -0.361 0.000 0.907 188 Q CB 1.073 29.466 28.738 -0.574 0.000 1.274 188 Q HN 0.420 nan 8.270 nan 0.000 0.434 189 V N 1.008 120.828 119.914 -0.157 0.000 2.568 189 V HA -0.256 3.864 4.120 -0.000 0.000 0.253 189 V C 1.588 177.640 176.094 -0.070 0.000 1.072 189 V CA 1.882 64.127 62.300 -0.092 0.000 1.084 189 V CB -0.608 31.175 31.823 -0.066 0.000 0.676 189 V HN 0.639 nan 8.190 nan 0.000 0.469 190 E N 1.294 121.433 120.200 -0.101 0.000 2.418 190 E HA -0.074 4.276 4.350 -0.000 0.000 0.197 190 E C 1.780 178.344 176.600 -0.060 0.000 1.026 190 E CA 0.926 57.280 56.400 -0.077 0.000 0.862 190 E CB -0.360 29.282 29.700 -0.096 0.000 0.799 190 E HN 0.664 nan 8.360 nan 0.000 0.518 191 L N 0.389 121.565 121.223 -0.079 0.000 2.728 191 L HA 0.215 4.555 4.340 -0.000 0.000 0.238 191 L C 2.505 179.479 176.870 0.174 0.000 1.143 191 L CA 0.416 55.270 54.840 0.023 0.000 0.937 191 L CB -0.186 41.787 42.059 -0.144 0.000 1.225 191 L HN 0.073 nan 8.230 nan 0.000 0.507 192 S N 0.918 116.684 115.700 0.110 0.000 2.380 192 S HA -0.251 4.219 4.470 -0.000 0.000 0.229 192 S C 2.070 176.806 174.600 0.227 0.000 1.043 192 S CA 2.734 61.039 58.200 0.176 0.000 1.038 192 S CB -0.554 62.705 63.200 0.099 0.000 0.872 192 S HN 0.337 nan 8.310 nan 0.000 0.456 193 T N 1.501 116.161 114.554 0.177 0.000 2.746 193 T HA -0.028 4.322 4.350 -0.000 0.000 0.267 193 T C 1.992 176.843 174.700 0.250 0.000 1.039 193 T CA 1.589 63.795 62.100 0.178 0.000 1.142 193 T CB -0.258 68.692 68.868 0.137 0.000 0.866 193 T HN 0.523 nan 8.240 nan 0.000 0.444 194 M N -0.327 119.462 119.600 0.317 0.000 2.132 194 M HA -0.052 4.428 4.480 -0.000 0.000 0.263 194 M C 2.195 178.731 176.300 0.394 0.000 1.065 194 M CA 1.501 57.056 55.300 0.426 0.000 1.122 194 M CB -0.433 32.456 32.600 0.482 0.000 1.365 194 M HN 0.238 nan 8.290 nan 0.000 0.411 195 Y N 1.519 121.986 120.300 0.278 0.000 2.128 195 Y HA -0.251 4.299 4.550 -0.000 0.000 0.284 195 Y C 2.303 178.286 175.900 0.139 0.000 1.154 195 Y CA 1.796 60.023 58.100 0.211 0.000 1.149 195 Y CB -0.332 38.246 38.460 0.198 0.000 0.976 195 Y HN 0.087 nan 8.280 nan 0.000 0.505 196 R N -1.185 119.327 120.500 0.021 0.000 2.096 196 R HA -0.201 4.139 4.340 -0.000 0.000 0.235 196 R C 2.378 178.617 176.300 -0.101 0.000 1.127 196 R CA 1.354 57.389 56.100 -0.108 0.000 0.968 196 R CB -0.752 29.559 30.300 0.019 0.000 0.861 196 R HN 0.494 nan 8.270 nan 0.000 0.440 197 H N 1.103 120.121 119.070 -0.087 0.000 2.363 197 H HA 0.006 4.562 4.556 -0.000 0.000 0.301 197 H C 1.894 177.123 175.328 -0.166 0.000 1.074 197 H CA 1.593 57.565 56.048 -0.127 0.000 1.354 197 H CB 0.088 29.748 29.762 -0.170 0.000 1.397 197 H HN 0.126 nan 8.280 nan 0.000 0.516 198 M N 0.598 120.231 119.600 0.056 0.000 2.229 198 M HA -0.084 4.396 4.480 -0.000 0.000 0.264 198 M C 2.693 178.920 176.300 -0.121 0.000 1.063 198 M CA 1.668 56.994 55.300 0.042 0.000 1.114 198 M CB -0.324 32.337 32.600 0.100 0.000 1.387 198 M HN 0.408 nan 8.290 nan 0.000 0.420 199 E N 1.398 121.425 120.200 -0.288 0.000 2.273 199 E HA -0.201 4.149 4.350 -0.000 0.000 0.198 199 E C 2.012 178.427 176.600 -0.308 0.000 1.002 199 E CA 2.025 58.222 56.400 -0.338 0.000 0.828 199 E CB -1.124 28.278 29.700 -0.497 0.000 0.747 199 E HN 0.721 nan 8.360 nan 0.000 0.491 200 K N -0.059 120.076 120.400 -0.441 0.000 2.374 200 K HA 0.124 4.444 4.320 -0.000 0.000 0.196 200 K C 1.448 177.558 176.600 -0.817 0.000 1.023 200 K CA 0.816 56.721 56.287 -0.636 0.000 1.103 200 K CB -0.222 31.799 32.500 -0.798 0.000 0.848 200 K HN 0.735 nan 8.250 nan 0.000 0.528 201 H N -0.993 117.968 119.070 -0.183 0.000 3.535 201 H HA 0.166 4.722 4.556 -0.000 0.000 0.260 201 H C -0.380 174.910 175.328 -0.063 0.000 1.173 201 H CA -0.732 55.231 56.048 -0.142 0.000 1.168 201 H CB 0.333 30.037 29.762 -0.096 0.000 1.568 201 H HN 0.254 nan 8.280 nan 0.000 0.602 202 N N 1.778 120.519 118.700 0.070 0.000 2.353 202 N HA -0.083 4.657 4.740 -0.000 0.000 0.248 202 N C -0.300 175.243 175.510 0.056 0.000 1.240 202 N CA 0.721 53.864 53.050 0.156 0.000 0.862 202 N CB 0.457 39.017 38.487 0.121 0.000 1.086 202 N HN 0.147 nan 8.380 nan 0.000 0.453 203 Y N 0.657 120.941 120.300 -0.026 0.000 2.403 203 Y HA 0.144 4.694 4.550 0.000 0.000 0.323 203 Y C 1.763 177.630 175.900 -0.055 0.000 1.226 203 Y CA -0.683 57.370 58.100 -0.079 0.000 1.235 203 Y CB 0.797 39.149 38.460 -0.181 0.000 1.248 203 Y HN 0.419 nan 8.280 nan 0.000 0.489 204 E N 0.497 120.735 120.200 0.063 0.000 2.268 204 E HA -0.044 4.306 4.350 -0.000 0.000 0.195 204 E C 0.046 176.676 176.600 0.051 0.000 0.995 204 E CA 0.882 57.308 56.400 0.044 0.000 0.836 204 E CB -0.045 29.663 29.700 0.013 0.000 0.763 204 E HN 0.503 nan 8.360 nan 0.000 0.491 205 S N -2.264 113.453 115.700 0.027 0.000 2.570 205 S HA 0.626 5.096 4.470 -0.000 0.000 0.270 205 S C 0.621 175.119 174.600 -0.169 0.000 1.149 205 S CA -0.299 57.887 58.200 -0.023 0.000 0.837 205 S CB 1.726 64.930 63.200 0.008 0.000 1.124 205 S HN -0.038 nan 8.310 nan 0.000 0.465 206 A N 1.749 124.431 122.820 -0.230 0.000 1.902 206 A HA 0.244 4.564 4.320 -0.000 0.000 0.217 206 A C 2.349 179.722 177.584 -0.352 0.000 1.181 206 A CA 2.115 53.908 52.037 -0.406 0.000 0.623 206 A CB -1.650 17.184 19.000 -0.277 0.000 0.818 206 A HN 1.670 nan 8.150 nan 0.000 0.443 207 A N 0.013 122.729 122.820 -0.173 0.000 1.892 207 A HA -0.243 4.077 4.320 -0.000 0.000 0.218 207 A C 1.918 179.400 177.584 -0.170 0.000 1.188 207 A CA 1.861 53.830 52.037 -0.113 0.000 0.631 207 A CB -0.642 18.364 19.000 0.009 0.000 0.822 207 A HN 0.666 nan 8.150 nan 0.000 0.447 208 E N -0.377 119.729 120.200 -0.158 0.000 2.077 208 E HA -0.080 4.270 4.350 -0.000 0.000 0.193 208 E C 2.321 178.690 176.600 -0.385 0.000 0.989 208 E CA 0.913 57.239 56.400 -0.124 0.000 0.800 208 E CB -0.305 29.428 29.700 0.055 0.000 0.746 208 E HN 0.631 nan 8.360 nan 0.000 0.452 209 A N 1.291 123.647 122.820 -0.774 0.000 1.898 209 A HA -0.158 4.162 4.320 -0.000 0.000 0.216 209 A C 2.194 179.172 177.584 -1.010 0.000 1.181 209 A CA 1.011 52.172 52.037 -1.460 0.000 0.620 209 A CB -0.572 17.264 19.000 -1.940 0.000 0.819 209 A HN 0.128 nan 8.150 nan 0.000 0.442 210 I N -0.737 119.377 120.570 -0.760 0.000 2.226 210 I HA -0.289 3.881 4.170 -0.000 0.000 0.245 210 I C 2.756 178.728 176.117 -0.242 0.000 1.100 210 I CA 1.817 62.897 61.300 -0.367 0.000 1.374 210 I CB -0.267 37.635 38.000 -0.164 0.000 1.057 210 I HN 0.400 nan 8.210 nan 0.000 0.413 211 Q N 1.332 120.996 119.800 -0.226 0.000 2.124 211 Q HA -0.151 4.189 4.340 -0.000 0.000 0.202 211 Q C 2.123 178.033 176.000 -0.151 0.000 0.977 211 Q CA 2.135 57.857 55.803 -0.136 0.000 0.850 211 Q CB -0.310 28.373 28.738 -0.091 0.000 0.901 211 Q HN 0.491 nan 8.270 nan 0.000 0.429 212 A N -0.684 121.991 122.820 -0.243 0.000 1.972 212 A HA -0.093 4.227 4.320 -0.000 0.000 0.219 212 A C 2.216 179.676 177.584 -0.206 0.000 1.169 212 A CA 1.493 53.403 52.037 -0.212 0.000 0.635 212 A CB -0.617 18.193 19.000 -0.317 0.000 0.810 212 A HN 0.267 nan 8.150 nan 0.000 0.446 213 V N 0.227 120.004 119.914 -0.229 0.000 2.358 213 V HA -0.247 3.873 4.120 -0.000 0.000 0.246 213 V C 2.564 178.609 176.094 -0.082 0.000 1.047 213 V CA 2.095 64.309 62.300 -0.144 0.000 1.035 213 V CB -0.828 30.943 31.823 -0.086 0.000 0.658 213 V HN 0.553 nan 8.190 nan 0.000 0.452 214 R N 0.411 120.868 120.500 -0.073 0.000 2.115 214 R HA -0.099 4.241 4.340 -0.000 0.000 0.230 214 R C 1.178 177.456 176.300 -0.036 0.000 1.111 214 R CA 1.363 57.440 56.100 -0.038 0.000 0.976 214 R CB -0.309 29.972 30.300 -0.032 0.000 0.870 214 R HN 0.502 nan 8.270 nan 0.000 0.445 215 D N 0.589 120.956 120.400 -0.055 0.000 2.336 215 D HA 0.044 4.684 4.640 -0.000 0.000 0.228 215 D C -0.131 176.136 176.300 -0.055 0.000 1.120 215 D CA 0.030 54.004 54.000 -0.044 0.000 0.839 215 D CB -0.024 40.751 40.800 -0.041 0.000 0.932 215 D HN 0.106 nan 8.370 nan 0.000 0.509 216 N N -0.305 118.355 118.700 -0.068 0.000 2.693 216 N HA -0.244 4.496 4.740 -0.000 0.000 0.249 216 N C 1.170 176.576 175.510 -0.174 0.000 1.119 216 N CA 1.287 54.286 53.050 -0.086 0.000 0.717 216 N CB -1.321 37.158 38.487 -0.013 0.000 1.071 216 N HN 0.508 nan 8.380 nan 0.000 0.555 217 K N 0.020 120.311 120.400 -0.182 0.000 2.352 217 K HA 0.330 4.650 4.320 -0.000 0.000 0.194 217 K C 0.823 177.251 176.600 -0.287 0.000 1.038 217 K CA 0.691 56.871 56.287 -0.179 0.000 1.023 217 K CB 0.817 33.276 32.500 -0.068 0.000 0.840 217 K HN 0.324 nan 8.250 nan 0.000 0.519 218 L N 0.524 121.533 121.223 -0.358 0.000 2.410 218 L HA 0.401 4.741 4.340 -0.000 0.000 0.270 218 L C 0.074 176.665 176.870 -0.465 0.000 0.983 218 L CA -0.938 53.668 54.840 -0.389 0.000 0.822 218 L CB 2.155 44.044 42.059 -0.283 0.000 1.285 218 L HN 0.307 nan 8.230 nan 0.000 0.409 219 H N 3.192 122.089 119.070 -0.287 0.000 2.497 219 H HA 0.338 4.894 4.556 -0.000 0.000 0.282 219 H C 0.134 175.324 175.328 -0.231 0.000 1.003 219 H CA 0.690 56.475 56.048 -0.438 0.000 1.307 219 H CB 0.815 29.874 29.762 -1.172 0.000 1.437 219 H HN 0.518 nan 8.280 nan 0.000 0.544 220 A N 0.744 123.575 122.820 0.019 0.000 2.488 220 A HA 0.403 4.723 4.320 -0.000 0.000 0.295 220 A C -1.928 175.833 177.584 0.296 0.000 1.045 220 A CA -0.592 51.575 52.037 0.217 0.000 0.703 220 A CB 1.434 20.654 19.000 0.366 0.000 1.271 220 A HN 0.075 nan 8.150 nan 0.000 0.400 221 F N 3.594 123.599 119.950 0.092 0.000 2.427 221 F HA 0.667 5.194 4.527 -0.000 0.000 0.348 221 F C -0.773 175.136 175.800 0.181 0.000 1.125 221 F CA -1.592 56.455 58.000 0.078 0.000 0.989 221 F CB 0.892 39.875 39.000 -0.028 0.000 1.165 221 F HN 0.439 nan 8.300 nan 0.000 0.442 222 I N 7.086 127.640 120.570 -0.027 0.000 2.301 222 I HA 0.206 4.376 4.170 -0.000 0.000 0.292 222 I C -0.469 175.537 176.117 -0.184 0.000 1.046 222 I CA -0.033 61.264 61.300 -0.005 0.000 1.282 222 I CB 0.446 38.573 38.000 0.210 0.000 1.409 222 I HN 0.635 nan 8.210 nan 0.000 0.484 223 W N 5.318 126.286 121.300 -0.554 0.000 2.940 223 W HA 0.246 4.906 4.660 -0.000 0.000 0.394 223 W C -1.110 175.223 176.519 -0.309 0.000 1.155 223 W CA -0.756 56.266 57.345 -0.538 0.000 1.165 223 W CB 1.736 30.615 29.460 -0.968 0.000 1.492 223 W HN 0.244 nan 8.180 nan 0.000 0.593 224 D N 1.670 121.531 120.400 -0.897 0.000 2.458 224 D HA -0.010 4.630 4.640 -0.000 0.000 0.243 224 D C 1.492 177.624 176.300 -0.280 0.000 1.146 224 D CA 0.840 54.452 54.000 -0.647 0.000 0.877 224 D CB 1.663 42.053 40.800 -0.682 0.000 1.176 224 D HN 0.372 nan 8.370 nan 0.000 0.461 225 S N 2.049 117.589 115.700 -0.266 0.000 2.399 225 S HA -0.180 4.290 4.470 -0.000 0.000 0.231 225 S C 1.886 176.471 174.600 -0.025 0.000 1.022 225 S CA 0.795 58.914 58.200 -0.135 0.000 0.983 225 S CB -0.076 63.014 63.200 -0.182 0.000 0.803 225 S HN 0.532 nan 8.310 nan 0.000 0.480 226 A N 1.171 123.972 122.820 -0.032 0.000 1.972 226 A HA 0.098 4.418 4.320 -0.000 0.000 0.219 226 A C 2.333 180.088 177.584 0.286 0.000 1.169 226 A CA 1.603 53.723 52.037 0.138 0.000 0.635 226 A CB -0.784 18.341 19.000 0.209 0.000 0.810 226 A HN 0.467 nan 8.150 nan 0.000 0.446 227 V N -0.279 119.800 119.914 0.275 0.000 2.426 227 V HA -0.100 4.020 4.120 -0.000 0.000 0.242 227 V C 2.471 178.781 176.094 0.360 0.000 1.036 227 V CA 1.340 63.862 62.300 0.370 0.000 1.044 227 V CB -0.616 31.468 31.823 0.435 0.000 0.688 227 V HN 0.536 nan 8.190 nan 0.000 0.462 228 L N -0.240 121.148 121.223 0.276 0.000 2.083 228 L HA -0.130 4.210 4.340 -0.000 0.000 0.209 228 L C 2.727 179.703 176.870 0.177 0.000 1.083 228 L CA 1.387 56.366 54.840 0.232 0.000 0.752 228 L CB -0.699 41.455 42.059 0.159 0.000 0.899 228 L HN 0.360 nan 8.230 nan 0.000 0.433 229 E N -0.061 120.232 120.200 0.154 0.000 2.077 229 E HA -0.246 4.104 4.350 -0.000 0.000 0.193 229 E C 2.035 178.727 176.600 0.153 0.000 0.989 229 E CA 1.354 57.829 56.400 0.124 0.000 0.800 229 E CB -0.317 29.446 29.700 0.106 0.000 0.746 229 E HN 0.407 nan 8.360 nan 0.000 0.452 230 F N 2.549 122.551 119.950 0.087 0.000 2.102 230 F HA -0.154 4.373 4.527 -0.000 0.000 0.298 230 F C 2.184 178.040 175.800 0.094 0.000 1.105 230 F CA 1.342 59.394 58.000 0.087 0.000 1.239 230 F CB 0.060 39.111 39.000 0.084 0.000 0.991 230 F HN -0.138 nan 8.300 nan 0.000 0.474 231 E N 0.651 120.903 120.200 0.086 0.000 2.077 231 E HA -0.198 4.152 4.350 -0.000 0.000 0.193 231 E C 2.388 178.948 176.600 -0.066 0.000 0.989 231 E CA 1.256 57.652 56.400 -0.007 0.000 0.800 231 E CB -0.914 28.875 29.700 0.149 0.000 0.746 231 E HN 0.487 nan 8.360 nan 0.000 0.452 232 A N 1.296 124.114 122.820 -0.004 0.000 2.067 232 A HA -0.136 4.184 4.320 -0.000 0.000 0.219 232 A C 2.316 179.869 177.584 -0.050 0.000 1.158 232 A CA 1.819 53.854 52.037 -0.004 0.000 0.661 232 A CB -0.402 18.618 19.000 0.034 0.000 0.801 232 A HN 0.305 nan 8.150 nan 0.000 0.452 233 S N -2.284 113.349 115.700 -0.112 0.000 2.496 233 S HA 0.153 4.623 4.470 -0.000 0.000 0.224 233 S C 1.840 176.331 174.600 -0.182 0.000 0.996 233 S CA 1.173 59.298 58.200 -0.126 0.000 0.927 233 S CB -0.099 63.032 63.200 -0.114 0.000 0.774 233 S HN 0.796 nan 8.310 nan 0.000 0.524 234 Q N 1.159 120.800 119.800 -0.265 0.000 2.394 234 Q HA 0.376 4.716 4.340 -0.000 0.000 0.218 234 Q C 0.748 176.688 176.000 -0.099 0.000 0.907 234 Q CA 0.408 56.080 55.803 -0.219 0.000 0.919 234 Q CB -0.358 28.173 28.738 -0.346 0.000 1.051 234 Q HN 0.742 nan 8.270 nan 0.000 0.538 235 K N 0.457 120.810 120.400 -0.077 0.000 2.464 235 K HA 0.407 4.727 4.320 -0.000 0.000 0.252 235 K C -0.144 176.445 176.600 -0.017 0.000 1.000 235 K CA -0.545 55.724 56.287 -0.030 0.000 0.951 235 K CB 1.158 33.650 32.500 -0.014 0.000 1.183 235 K HN 0.317 nan 8.250 nan 0.000 0.445 236 C N 1.564 120.858 119.300 -0.011 0.000 2.511 236 C HA -0.063 4.397 4.460 -0.000 0.000 0.277 236 C C 1.525 176.520 174.990 0.009 0.000 1.451 236 C CA 0.324 59.341 59.018 -0.001 0.000 1.735 236 C CB -1.107 26.633 27.740 -0.000 0.000 1.704 236 C HN 0.828 nan 8.230 nan 0.000 0.571 237 D N 0.006 120.413 120.400 0.011 0.000 2.339 237 D HA 0.071 4.711 4.640 -0.000 0.000 0.217 237 D C 0.392 176.707 176.300 0.025 0.000 1.050 237 D CA 0.381 54.391 54.000 0.017 0.000 0.856 237 D CB 0.147 40.955 40.800 0.014 0.000 0.922 237 D HN 0.391 nan 8.370 nan 0.000 0.518 238 L N 0.482 121.721 121.223 0.026 0.000 2.354 238 L HA 0.597 4.937 4.340 -0.000 0.000 0.269 238 L C -0.585 176.313 176.870 0.046 0.000 1.005 238 L CA -1.040 53.824 54.840 0.041 0.000 0.819 238 L CB 2.617 44.701 42.059 0.043 0.000 1.311 238 L HN -0.264 nan 8.230 nan 0.000 0.423 239 V N -0.499 119.452 119.914 0.063 0.000 3.159 239 V HA 0.528 4.648 4.120 -0.000 0.000 0.308 239 V C -0.297 175.845 176.094 0.080 0.000 1.190 239 V CA -0.735 61.602 62.300 0.062 0.000 1.037 239 V CB 2.634 34.490 31.823 0.055 0.000 1.060 239 V HN 0.855 nan 8.190 nan 0.000 0.437 240 T N -1.198 113.399 114.554 0.072 0.000 2.875 240 T HA 0.703 5.053 4.350 -0.000 0.000 0.284 240 T C 0.001 174.748 174.700 0.078 0.000 0.995 240 T CA 0.145 62.293 62.100 0.080 0.000 1.060 240 T CB 1.292 70.199 68.868 0.066 0.000 0.967 240 T HN 1.193 nan 8.240 nan 0.000 0.476 241 T N 1.980 116.590 114.554 0.094 0.000 2.727 241 T HA 0.609 4.959 4.350 -0.000 0.000 0.298 241 T C 0.995 175.748 174.700 0.087 0.000 0.942 241 T CA -0.403 61.750 62.100 0.089 0.000 0.997 241 T CB -0.397 68.532 68.868 0.103 0.000 0.917 241 T HN 1.094 nan 8.240 nan 0.000 0.487 242 G N 1.369 110.207 108.800 0.064 0.000 2.669 242 G HA2 0.523 4.483 3.960 -0.000 0.000 0.227 242 G HA3 0.523 4.483 3.960 -0.000 0.000 0.227 242 G C 0.459 175.407 174.900 0.081 0.000 1.210 242 G CA 1.000 46.135 45.100 0.058 0.000 0.855 242 G HN 2.111 nan 8.290 nan 0.000 0.551 243 E N -0.440 119.804 120.200 0.072 0.000 7.230 243 E HA -0.101 4.249 4.350 -0.000 0.000 0.212 243 E C -0.050 176.642 176.600 0.154 0.000 0.998 243 E CA 0.595 57.052 56.400 0.095 0.000 1.594 243 E CB -1.734 28.023 29.700 0.095 0.000 0.917 243 E HN 1.068 nan 8.360 nan 0.000 0.275 244 L N 1.808 123.075 121.223 0.073 0.000 2.380 244 L HA 0.854 5.194 4.340 -0.000 0.000 0.273 244 L C 0.841 177.762 176.870 0.084 0.000 1.138 244 L CA -0.280 54.556 54.840 -0.007 0.000 0.832 244 L CB 0.431 42.432 42.059 -0.096 0.000 1.124 244 L HN 0.795 nan 8.230 nan 0.000 0.454 245 F N 1.039 120.970 119.950 -0.032 0.000 2.664 245 F HA 0.473 5.000 4.527 -0.000 0.000 0.329 245 F C -0.021 175.764 175.800 -0.025 0.000 1.090 245 F CA -1.585 56.411 58.000 -0.006 0.000 0.978 245 F CB 0.739 39.763 39.000 0.040 0.000 1.378 245 F HN 0.427 nan 8.300 nan 0.000 0.495 246 F N 1.869 121.784 119.950 -0.060 0.000 2.738 246 F HA -0.234 4.293 4.527 -0.000 0.000 0.232 246 F C 0.176 175.758 175.800 -0.364 0.000 1.025 246 F CA -0.259 57.544 58.000 -0.328 0.000 0.895 246 F CB 0.010 38.516 39.000 -0.825 0.000 0.839 246 F HN 0.601 nan 8.300 nan 0.000 0.850 247 R N 2.833 123.199 120.500 -0.224 0.000 2.538 247 R HA 0.245 4.585 4.340 -0.000 0.000 0.282 247 R C 0.387 176.368 176.300 -0.531 0.000 1.009 247 R CA 0.982 56.870 56.100 -0.353 0.000 1.063 247 R CB 1.193 31.386 30.300 -0.178 0.000 0.945 247 R HN 0.529 nan 8.270 nan 0.000 0.414 248 S N 0.395 115.691 115.700 -0.673 0.000 2.656 248 S HA 0.768 5.238 4.470 -0.000 0.000 0.273 248 S C -0.419 173.760 174.600 -0.702 0.000 1.168 248 S CA -0.775 56.991 58.200 -0.723 0.000 0.817 248 S CB 2.279 64.817 63.200 -1.102 0.000 1.146 248 S HN 0.644 nan 8.310 nan 0.000 0.475 249 G N -0.494 107.883 108.800 -0.705 0.000 2.658 249 G HA2 0.706 4.666 3.960 -0.000 0.000 0.292 249 G HA3 0.706 4.666 3.960 -0.000 0.000 0.292 249 G C -1.544 172.901 174.900 -0.759 0.000 1.320 249 G CA -1.022 43.560 45.100 -0.864 0.000 0.933 249 G HN 0.578 nan 8.290 nan 0.000 0.476 250 F N -0.125 119.311 119.950 -0.857 0.000 2.422 250 F HA 0.664 5.191 4.527 -0.000 0.000 0.333 250 F C 0.949 176.149 175.800 -1.000 0.000 1.095 250 F CA -0.586 56.830 58.000 -0.973 0.000 1.038 250 F CB 2.535 40.716 39.000 -1.365 0.000 1.156 250 F HN 0.659 nan 8.300 nan 0.000 0.483 251 G N 2.410 111.061 108.800 -0.248 0.000 2.694 251 G HA2 0.582 4.542 3.960 -0.000 0.000 0.290 251 G HA3 0.582 4.542 3.960 -0.000 0.000 0.290 251 G C -1.448 173.693 174.900 0.401 0.000 1.386 251 G CA -0.797 44.359 45.100 0.094 0.000 0.872 251 G HN 0.310 nan 8.290 nan 0.000 0.475 252 I N 0.881 121.697 120.570 0.409 0.000 2.519 252 I HA 0.421 4.591 4.170 -0.000 0.000 0.287 252 I C 1.042 177.237 176.117 0.131 0.000 1.047 252 I CA -0.287 61.169 61.300 0.259 0.000 1.381 252 I CB 0.832 38.937 38.000 0.175 0.000 1.417 252 I HN 0.498 nan 8.210 nan 0.000 0.540 253 G N 6.413 115.211 108.800 -0.003 0.000 2.415 253 G HA2 0.731 4.691 3.960 -0.000 0.000 0.327 253 G HA3 0.731 4.691 3.960 -0.000 0.000 0.327 253 G C -0.748 174.053 174.900 -0.166 0.000 1.182 253 G CA -0.509 44.470 45.100 -0.202 0.000 0.924 253 G HN 0.491 nan 8.290 nan 0.000 0.470 254 M N 0.665 120.152 119.600 -0.188 0.000 2.618 254 M HA 0.461 4.941 4.480 -0.000 0.000 0.281 254 M C 0.016 176.241 176.300 -0.126 0.000 1.267 254 M CA -0.826 54.405 55.300 -0.115 0.000 0.845 254 M CB 2.713 35.289 32.600 -0.041 0.000 1.732 254 M HN 0.354 nan 8.290 nan 0.000 0.461 255 R N 0.682 121.136 120.500 -0.077 0.000 2.641 255 R HA 0.192 4.532 4.340 -0.000 0.000 0.269 255 R C 0.604 176.876 176.300 -0.046 0.000 1.074 255 R CA -0.154 55.907 56.100 -0.066 0.000 1.133 255 R CB 0.564 30.844 30.300 -0.034 0.000 1.029 255 R HN 0.610 nan 8.270 nan 0.000 0.488 256 K N 1.178 121.553 120.400 -0.043 0.000 2.218 256 K HA -0.162 4.158 4.320 -0.000 0.000 0.205 256 K C 0.752 177.342 176.600 -0.015 0.000 1.046 256 K CA 1.614 57.885 56.287 -0.028 0.000 0.933 256 K CB 0.035 32.521 32.500 -0.023 0.000 0.728 256 K HN 0.632 nan 8.250 nan 0.000 0.454 257 D N -0.154 120.238 120.400 -0.013 0.000 2.427 257 D HA -0.025 4.615 4.640 -0.000 0.000 0.224 257 D C -0.024 176.267 176.300 -0.014 0.000 1.157 257 D CA -0.108 53.884 54.000 -0.014 0.000 0.828 257 D CB 0.178 40.970 40.800 -0.013 0.000 0.974 257 D HN -0.189 nan 8.370 nan 0.000 0.498 258 S N 2.104 117.805 115.700 0.002 0.000 2.533 258 S HA 0.127 4.597 4.470 -0.000 0.000 0.282 258 S C -1.257 173.330 174.600 -0.022 0.000 1.304 258 S CA -0.897 57.321 58.200 0.031 0.000 1.063 258 S CB 1.185 64.437 63.200 0.087 0.000 0.881 258 S HN 0.042 nan 8.310 nan 0.000 0.493 259 P HA 0.118 nan 4.420 nan 0.000 0.249 259 P C 0.109 177.203 177.300 -0.344 0.000 1.229 259 P CA 0.404 63.329 63.100 -0.292 0.000 0.788 259 P CB -0.068 31.364 31.700 -0.447 0.000 1.072 260 W N 1.585 122.860 121.300 -0.042 0.000 3.114 260 W HA 0.200 4.860 4.660 -0.000 0.000 0.279 260 W C 2.260 178.772 176.519 -0.010 0.000 1.277 260 W CA -0.119 57.206 57.345 -0.033 0.000 1.630 260 W CB -0.190 29.208 29.460 -0.103 0.000 1.087 260 W HN -0.035 nan 8.180 nan 0.000 0.637 261 K N 0.270 120.769 120.400 0.166 0.000 2.074 261 K HA -0.252 4.068 4.320 -0.000 0.000 0.209 261 K C 1.817 178.481 176.600 0.105 0.000 1.048 261 K CA 1.290 57.647 56.287 0.116 0.000 0.926 261 K CB -0.520 32.020 32.500 0.067 0.000 0.713 261 K HN 0.089 nan 8.250 nan 0.000 0.444 262 Q N 1.059 120.908 119.800 0.081 0.000 2.046 262 Q HA -0.043 4.297 4.340 -0.000 0.000 0.200 262 Q C 1.840 177.899 176.000 0.098 0.000 0.975 262 Q CA 1.424 57.271 55.803 0.074 0.000 0.836 262 Q CB -0.234 28.530 28.738 0.044 0.000 0.896 262 Q HN 0.465 nan 8.270 nan 0.000 0.428 263 N N -0.155 118.619 118.700 0.122 0.000 2.309 263 N HA -0.092 4.648 4.740 -0.000 0.000 0.182 263 N C 1.848 177.457 175.510 0.166 0.000 1.018 263 N CA 0.602 53.739 53.050 0.146 0.000 0.876 263 N CB -0.047 38.549 38.487 0.183 0.000 0.972 263 N HN 0.033 nan 8.380 nan 0.000 0.434 264 V N 0.612 120.637 119.914 0.186 0.000 2.307 264 V HA -0.163 3.957 4.120 -0.000 0.000 0.245 264 V C 2.308 178.488 176.094 0.143 0.000 1.045 264 V CA 1.485 63.885 62.300 0.167 0.000 1.024 264 V CB -0.563 31.353 31.823 0.155 0.000 0.651 264 V HN 0.252 nan 8.190 nan 0.000 0.449 265 S N -0.284 115.499 115.700 0.137 0.000 2.368 265 S HA -0.086 4.384 4.470 -0.000 0.000 0.225 265 S C 1.894 176.573 174.600 0.131 0.000 1.030 265 S CA 1.383 59.666 58.200 0.138 0.000 0.999 265 S CB -0.324 62.949 63.200 0.122 0.000 0.844 265 S HN 0.442 nan 8.310 nan 0.000 0.459 266 L N 0.729 122.019 121.223 0.111 0.000 2.083 266 L HA -0.111 4.229 4.340 -0.000 0.000 0.209 266 L C 2.662 179.589 176.870 0.095 0.000 1.083 266 L CA 1.248 56.146 54.840 0.097 0.000 0.752 266 L CB -0.543 41.564 42.059 0.081 0.000 0.899 266 L HN 0.330 nan 8.230 nan 0.000 0.433 267 S N -0.117 115.638 115.700 0.092 0.000 2.383 267 S HA -0.113 4.357 4.470 -0.000 0.000 0.227 267 S C 1.984 176.628 174.600 0.073 0.000 1.026 267 S CA 0.721 58.958 58.200 0.061 0.000 0.981 267 S CB -0.016 63.212 63.200 0.047 0.000 0.818 267 S HN 0.213 nan 8.310 nan 0.000 0.472 268 I N 1.405 122.048 120.570 0.122 0.000 2.202 268 I HA -0.085 4.085 4.170 -0.000 0.000 0.242 268 I C 2.202 178.455 176.117 0.226 0.000 1.091 268 I CA 0.912 62.312 61.300 0.166 0.000 1.368 268 I CB -1.400 36.746 38.000 0.243 0.000 1.058 268 I HN 0.325 nan 8.210 nan 0.000 0.410 269 L N 0.952 122.315 121.223 0.235 0.000 2.012 269 L HA -0.204 4.136 4.340 -0.000 0.000 0.210 269 L C 2.567 179.559 176.870 0.203 0.000 1.073 269 L CA 1.737 56.728 54.840 0.250 0.000 0.748 269 L CB -1.234 40.926 42.059 0.168 0.000 0.891 269 L HN 0.251 nan 8.230 nan 0.000 0.431 270 K N -0.858 119.622 120.400 0.132 0.000 2.063 270 K HA -0.175 4.145 4.320 -0.000 0.000 0.208 270 K C 2.112 178.776 176.600 0.107 0.000 1.048 270 K CA 1.788 58.133 56.287 0.096 0.000 0.928 270 K CB -0.008 32.521 32.500 0.049 0.000 0.713 270 K HN 0.241 nan 8.250 nan 0.000 0.442 271 S N -0.021 115.739 115.700 0.099 0.000 2.402 271 S HA -0.103 4.367 4.470 -0.000 0.000 0.229 271 S C 1.652 176.349 174.600 0.162 0.000 1.021 271 S CA 0.651 58.933 58.200 0.137 0.000 0.974 271 S CB -0.304 62.991 63.200 0.158 0.000 0.800 271 S HN 0.398 nan 8.310 nan 0.000 0.484 272 H N 1.305 120.492 119.070 0.195 0.000 2.333 272 H HA 0.073 4.629 4.556 -0.000 0.000 0.302 272 H C 2.066 177.472 175.328 0.131 0.000 1.075 272 H CA 1.232 57.387 56.048 0.179 0.000 1.348 272 H CB -0.151 29.720 29.762 0.182 0.000 1.393 272 H HN 0.517 nan 8.280 nan 0.000 0.509 273 E N 0.706 121.053 120.200 0.245 0.000 2.150 273 E HA -0.128 4.222 4.350 -0.000 0.000 0.193 273 E C 1.407 178.079 176.600 0.119 0.000 0.985 273 E CA 1.116 57.607 56.400 0.152 0.000 0.814 273 E CB 0.047 29.819 29.700 0.120 0.000 0.752 273 E HN 0.511 nan 8.360 nan 0.000 0.466 274 N N -0.718 118.056 118.700 0.124 0.000 2.270 274 N HA 0.057 4.797 4.740 -0.000 0.000 0.198 274 N C 1.009 176.590 175.510 0.118 0.000 1.117 274 N CA 0.742 53.853 53.050 0.103 0.000 0.845 274 N CB 0.867 39.405 38.487 0.085 0.000 0.980 274 N HN 0.149 nan 8.380 nan 0.000 0.486 275 G N -0.032 108.849 108.800 0.136 0.000 2.176 275 G HA2 -0.372 3.588 3.960 -0.000 0.000 0.253 275 G HA3 -0.372 3.588 3.960 -0.000 0.000 0.253 275 G C 0.467 175.438 174.900 0.118 0.000 0.979 275 G CA 0.261 45.430 45.100 0.116 0.000 0.641 275 G HN 0.357 nan 8.290 nan 0.000 0.530 276 F N 0.709 120.663 119.950 0.007 0.000 2.126 276 F HA 0.099 4.626 4.527 -0.000 0.000 0.299 276 F C 2.520 178.291 175.800 -0.048 0.000 1.096 276 F CA 2.693 60.676 58.000 -0.028 0.000 1.255 276 F CB -0.177 38.795 39.000 -0.046 0.000 0.997 276 F HN 0.207 nan 8.300 nan 0.000 0.479 277 M N 0.633 120.220 119.600 -0.022 0.000 2.159 277 M HA -0.185 4.295 4.480 -0.000 0.000 0.263 277 M C 2.196 178.473 176.300 -0.038 0.000 1.063 277 M CA 1.633 56.875 55.300 -0.096 0.000 1.110 277 M CB -0.832 31.743 32.600 -0.043 0.000 1.374 277 M HN 0.352 nan 8.290 nan 0.000 0.411 278 E N -0.569 119.645 120.200 0.024 0.000 2.150 278 E HA -0.203 4.147 4.350 -0.000 0.000 0.193 278 E C 1.217 177.798 176.600 -0.032 0.000 0.985 278 E CA 1.188 57.617 56.400 0.048 0.000 0.814 278 E CB 0.056 29.795 29.700 0.066 0.000 0.752 278 E HN 0.455 nan 8.360 nan 0.000 0.466 279 D N 0.550 120.870 120.400 -0.134 0.000 2.144 279 D HA -0.138 4.502 4.640 -0.000 0.000 0.200 279 D C 2.083 178.239 176.300 -0.240 0.000 0.978 279 D CA 0.724 54.615 54.000 -0.181 0.000 0.833 279 D CB -0.098 40.571 40.800 -0.219 0.000 0.961 279 D HN 0.287 nan 8.370 nan 0.000 0.470 280 L N 0.833 121.822 121.223 -0.391 0.000 2.083 280 L HA -0.139 4.201 4.340 -0.000 0.000 0.209 280 L C 2.260 179.150 176.870 0.032 0.000 1.083 280 L CA 1.010 55.640 54.840 -0.350 0.000 0.752 280 L CB -0.348 41.120 42.059 -0.984 0.000 0.899 280 L HN 0.019 nan 8.230 nan 0.000 0.433 281 D N 0.971 121.452 120.400 0.135 0.000 2.117 281 D HA -0.207 4.433 4.640 -0.000 0.000 0.197 281 D C 2.207 178.591 176.300 0.140 0.000 0.987 281 D CA 1.941 56.105 54.000 0.273 0.000 0.829 281 D CB 0.441 41.390 40.800 0.248 0.000 0.961 281 D HN 0.257 nan 8.370 nan 0.000 0.460 282 K N 0.171 120.596 120.400 0.042 0.000 2.097 282 K HA -0.068 4.252 4.320 -0.000 0.000 0.205 282 K C 2.261 178.824 176.600 -0.061 0.000 1.050 282 K CA 1.689 57.976 56.287 0.000 0.000 0.938 282 K CB -1.291 31.193 32.500 -0.027 0.000 0.718 282 K HN 0.197 nan 8.250 nan 0.000 0.442 283 T N -0.975 113.489 114.554 -0.151 0.000 2.812 283 T HA -0.058 4.292 4.350 -0.000 0.000 0.264 283 T C 1.576 175.969 174.700 -0.512 0.000 1.042 283 T CA 1.388 63.247 62.100 -0.402 0.000 1.140 283 T CB -0.208 68.298 68.868 -0.603 0.000 0.870 283 T HN 0.779 nan 8.240 nan 0.000 0.445 284 W N -0.105 121.214 121.300 0.031 0.000 2.915 284 W HA 0.363 5.023 4.660 0.000 0.000 0.276 284 W C 1.752 178.277 176.519 0.010 0.000 1.215 284 W CA -0.337 57.029 57.345 0.035 0.000 1.514 284 W CB 0.136 29.620 29.460 0.039 0.000 1.017 284 W HN -0.039 nan 8.180 nan 0.000 0.598 285 V N 0.314 120.378 119.914 0.251 0.000 3.149 285 V HA 0.249 4.369 4.120 -0.000 0.000 0.217 285 V C 1.659 177.913 176.094 0.266 0.000 1.152 285 V CA 0.592 63.037 62.300 0.242 0.000 1.286 285 V CB -1.385 30.535 31.823 0.161 0.000 1.179 285 V HN -0.120 nan 8.190 nan 0.000 0.509 286 R N 0.088 120.695 120.500 0.178 0.000 2.808 286 R HA 0.457 4.797 4.340 -0.000 0.000 0.248 286 R C -0.260 176.098 176.300 0.097 0.000 1.539 286 R CA 0.899 57.076 56.100 0.128 0.000 1.071 286 R CB -2.252 28.106 30.300 0.096 0.000 1.172 286 R HN 0.959 nan 8.270 nan 0.000 0.579 287 Y N 0.000 120.368 120.300 0.113 0.000 2.660 287 Y HA 0.000 4.550 4.550 -0.000 0.000 0.201 287 Y CA 0.000 58.144 58.100 0.073 0.000 1.940 287 Y CB 0.000 38.508 38.460 0.080 0.000 1.050 287 Y HN 0.000 nan 8.280 nan 0.000 0.758