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 1pb8_1_A DATA FIRST_RESID 4 DATA SEQUENCE TRLKIVTIHQ EPFVYVKPTM SDGTcKEEFT VNGDPVKKVI cTGPNXXXXX DATA SEQUENCE XXRHTVPQcc YGFCIDLLIK LARTMNFTYE VHLVADGKFG TQERVNNSNK DATA SEQUENCE KEWNGMMGEL LSGQADMIVA PLTINTERAQ YIEFSKPFKY QGLTILVKKG DATA SEQUENCE TRITGINDPR LRNPSDKFIY ATVKQSSVDI YFRRQVELST MYRHMEKHNY DATA SEQUENCE ESAAEAIQAV RDNKLHAFIW DSAVLEFEAS QKcDLVTTGE LFFRSGFGIG DATA SEQUENCE MRKDSPWKQN VSLSILKSHE NGFMEDLDKT WVRYQEcDS 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 0.000 174.752 174.700 0.086 0.000 1.109 4 T CA 0.000 62.142 62.100 0.071 0.000 1.349 4 T CB 0.000 68.907 68.868 0.065 0.000 0.612 5 R N 1.671 122.209 120.500 0.064 0.000 2.490 5 R HA 0.678 5.017 4.340 -0.001 0.000 0.280 5 R C -0.741 175.587 176.300 0.046 0.000 1.077 5 R CA -0.725 55.416 56.100 0.067 0.000 1.065 5 R CB 0.447 30.769 30.300 0.038 0.000 1.003 5 R HN 0.086 nan 8.270 nan 0.000 0.470 6 L N 1.886 123.103 121.223 -0.010 0.000 2.426 6 L HA 0.216 4.556 4.340 -0.001 0.000 0.271 6 L C 0.866 177.720 176.870 -0.027 0.000 1.169 6 L CA 0.731 55.485 54.840 -0.143 0.000 0.836 6 L CB 0.521 42.236 42.059 -0.573 0.000 1.112 6 L HN 0.829 nan 8.230 nan 0.000 0.465 7 K N 4.555 124.944 120.400 -0.019 0.000 2.263 7 K HA 0.504 4.823 4.320 -0.001 0.000 0.282 7 K C -0.535 176.074 176.600 0.015 0.000 1.089 7 K CA -0.384 55.942 56.287 0.065 0.000 0.907 7 K CB -0.174 32.386 32.500 0.100 0.000 1.148 7 K HN 0.446 nan 8.250 nan 0.000 0.470 8 I N 2.713 123.293 120.570 0.017 0.000 2.331 8 I HA 0.350 4.519 4.170 -0.001 0.000 0.292 8 I C 0.202 176.200 176.117 -0.197 0.000 0.998 8 I CA -1.232 60.011 61.300 -0.095 0.000 1.267 8 I CB 1.233 39.170 38.000 -0.104 0.000 1.386 8 I HN 0.366 nan 8.210 nan 0.000 0.476 9 V N 6.561 126.305 119.914 -0.283 0.000 2.581 9 V HA 0.712 4.832 4.120 -0.001 0.000 0.303 9 V C -0.104 175.813 176.094 -0.295 0.000 1.041 9 V CA 0.130 62.130 62.300 -0.499 0.000 0.907 9 V CB 2.130 33.689 31.823 -0.439 0.000 0.994 9 V HN 1.000 nan 8.190 nan 0.000 0.442 10 T N 5.544 119.926 114.554 -0.286 0.000 2.654 10 T HA 0.671 5.021 4.350 -0.001 0.000 0.289 10 T C -1.472 173.112 174.700 -0.193 0.000 1.062 10 T CA -0.351 61.633 62.100 -0.193 0.000 1.041 10 T CB 1.494 70.274 68.868 -0.146 0.000 1.417 10 T HN 0.792 nan 8.240 nan 0.000 0.510 11 I N 0.679 121.144 120.570 -0.174 0.000 2.918 11 I HA 0.454 4.623 4.170 -0.001 0.000 0.301 11 I C -1.323 174.747 176.117 -0.078 0.000 1.312 11 I CA -0.954 60.233 61.300 -0.189 0.000 1.007 11 I CB 2.054 39.788 38.000 -0.443 0.000 1.281 11 I HN 0.884 nan 8.210 nan 0.000 0.440 12 H N 5.450 124.441 119.070 -0.132 0.000 2.929 12 H HA 0.413 4.968 4.556 -0.001 0.000 0.317 12 H C -0.968 174.333 175.328 -0.044 0.000 1.031 12 H CA 0.692 56.683 56.048 -0.094 0.000 1.466 12 H CB 0.632 30.353 29.762 -0.070 0.000 1.482 12 H HN 0.516 nan 8.280 nan 0.000 0.561 13 Q N 3.717 123.346 119.800 -0.284 0.000 3.429 13 Q HA 0.154 4.494 4.340 -0.001 0.000 0.190 13 Q C -1.344 174.538 176.000 -0.196 0.000 0.807 13 Q CA -0.339 55.350 55.803 -0.189 0.000 0.854 13 Q CB 0.421 29.231 28.738 0.120 0.000 1.481 13 Q HN 0.840 nan 8.270 nan 0.000 0.463 14 E N 3.779 123.740 120.200 -0.399 0.000 2.398 14 E HA 0.099 4.449 4.350 -0.001 0.000 0.263 14 E C -1.694 174.731 176.600 -0.291 0.000 1.046 14 E CA -1.397 54.660 56.400 -0.571 0.000 0.908 14 E CB 0.794 30.150 29.700 -0.573 0.000 0.963 14 E HN 0.385 nan 8.360 nan 0.000 0.431 15 P HA 0.023 nan 4.420 nan 0.000 0.261 15 P C 0.157 177.049 177.300 -0.680 0.000 1.352 15 P CA 0.384 62.988 63.100 -0.827 0.000 0.891 15 P CB 0.177 31.129 31.700 -1.246 0.000 1.383 16 F N 0.109 119.872 119.950 -0.312 0.000 2.234 16 F HA 0.019 4.546 4.527 -0.001 0.000 0.296 16 F C 1.246 176.897 175.800 -0.249 0.000 1.089 16 F CA 0.927 58.794 58.000 -0.221 0.000 1.343 16 F CB -0.054 38.836 39.000 -0.183 0.000 1.040 16 F HN -0.308 nan 8.300 nan 0.000 0.498 17 V N -0.253 119.580 119.914 -0.135 0.000 2.532 17 V HA 0.245 4.365 4.120 -0.001 0.000 0.294 17 V C -1.314 174.658 176.094 -0.204 0.000 1.036 17 V CA -1.126 61.084 62.300 -0.149 0.000 0.876 17 V CB 0.988 32.772 31.823 -0.065 0.000 1.012 17 V HN -0.078 nan 8.190 nan 0.000 0.432 18 Y N 3.061 123.138 120.300 -0.371 0.000 2.352 18 Y HA 0.701 5.251 4.550 -0.001 0.000 0.326 18 Y C 0.219 175.885 175.900 -0.389 0.000 1.166 18 Y CA -0.679 57.173 58.100 -0.413 0.000 1.182 18 Y CB 1.975 39.803 38.460 -1.054 0.000 1.216 18 Y HN 0.376 nan 8.280 nan 0.000 0.474 19 V N 4.462 124.306 119.914 -0.116 0.000 2.525 19 V HA 0.484 4.604 4.120 -0.001 0.000 0.299 19 V C -0.568 175.477 176.094 -0.082 0.000 1.034 19 V CA -1.117 61.099 62.300 -0.139 0.000 0.863 19 V CB 1.444 33.126 31.823 -0.235 0.000 0.999 19 V HN 0.619 nan 8.190 nan 0.000 0.423 20 K N 4.119 124.538 120.400 0.032 0.000 2.482 20 K HA 0.652 4.971 4.320 -0.001 0.000 0.257 20 K C -2.999 173.638 176.600 0.062 0.000 0.969 20 K CA -2.196 54.139 56.287 0.079 0.000 0.842 20 K CB 2.669 35.287 32.500 0.197 0.000 1.359 20 K HN 0.250 nan 8.250 nan 0.000 0.441 21 P HA 0.069 nan 4.420 nan 0.000 0.272 21 P C -0.208 177.119 177.300 0.044 0.000 1.223 21 P CA -0.119 63.002 63.100 0.036 0.000 0.784 21 P CB 0.356 32.072 31.700 0.027 0.000 0.923 22 T N -0.396 114.178 114.554 0.033 0.000 2.788 22 T HA 0.390 4.740 4.350 -0.001 0.000 0.287 22 T C 0.744 175.457 174.700 0.021 0.000 1.007 22 T CA -0.657 61.461 62.100 0.029 0.000 1.005 22 T CB 0.134 69.015 68.868 0.022 0.000 1.012 22 T HN 0.168 nan 8.240 nan 0.000 0.530 23 M N 1.432 121.042 119.600 0.016 0.000 2.103 23 M HA 0.152 4.631 4.480 -0.001 0.000 0.291 23 M C 2.218 178.523 176.300 0.008 0.000 1.216 23 M CA -0.242 55.065 55.300 0.011 0.000 1.132 23 M CB 0.434 33.038 32.600 0.006 0.000 1.396 23 M HN 1.003 nan 8.290 nan 0.000 0.479 24 S N -0.040 115.663 115.700 0.006 0.000 2.419 24 S HA -0.173 4.296 4.470 -0.001 0.000 0.235 24 S C 0.996 175.596 174.600 0.001 0.000 1.019 24 S CA 1.596 59.797 58.200 0.003 0.000 0.982 24 S CB -0.642 62.560 63.200 0.002 0.000 0.789 24 S HN 0.834 nan 8.310 nan 0.000 0.490 25 D N 0.210 120.611 120.400 0.002 0.000 2.340 25 D HA 0.273 4.912 4.640 -0.001 0.000 0.220 25 D C 1.416 177.716 176.300 0.001 0.000 1.039 25 D CA 0.588 54.588 54.000 0.000 0.000 0.866 25 D CB -0.562 40.238 40.800 -0.000 0.000 0.913 25 D HN 0.602 nan 8.370 nan 0.000 0.523 26 G N -0.097 108.705 108.800 0.003 0.000 2.195 26 G HA2 -0.278 3.682 3.960 -0.001 0.000 0.246 26 G HA3 -0.278 3.682 3.960 -0.001 0.000 0.246 26 G C 0.572 175.476 174.900 0.006 0.000 0.984 26 G CA 0.589 45.691 45.100 0.004 0.000 0.633 26 G HN 0.801 nan 8.290 nan 0.000 0.525 27 T N -1.972 112.584 114.554 0.003 0.000 2.849 27 T HA 0.607 4.956 4.350 -0.001 0.000 0.276 27 T C 0.457 175.159 174.700 0.003 0.000 0.971 27 T CA -0.060 62.040 62.100 0.001 0.000 0.949 27 T CB 1.950 70.814 68.868 -0.006 0.000 1.093 27 T HN 0.660 nan 8.240 nan 0.000 0.545 28 c N 1.547 120.145 118.600 -0.003 0.000 2.355 28 c HA 0.839 5.408 4.570 -0.001 0.000 0.332 28 c C 1.044 175.110 174.090 -0.039 0.000 1.255 28 c CA -0.897 55.428 56.329 -0.006 0.000 1.792 28 c CB -0.043 42.469 42.510 0.004 0.000 2.300 28 c HN 1.239 nan 8.230 nan 0.000 0.515 29 K N 2.030 122.405 120.400 -0.040 0.000 2.524 29 K HA 0.059 4.379 4.320 -0.001 0.000 0.279 29 K C 0.061 176.583 176.600 -0.129 0.000 0.993 29 K CA 0.513 56.762 56.287 -0.062 0.000 1.030 29 K CB -0.005 32.468 32.500 -0.045 0.000 0.891 29 K HN 0.854 nan 8.250 nan 0.000 0.488 30 E N 1.978 122.102 120.200 -0.127 0.000 2.180 30 E HA 0.149 4.499 4.350 -0.001 0.000 0.283 30 E C -0.543 175.869 176.600 -0.312 0.000 1.061 30 E CA 0.033 56.292 56.400 -0.235 0.000 0.861 30 E CB 0.438 30.048 29.700 -0.150 0.000 1.056 30 E HN 0.691 nan 8.360 nan 0.000 0.407 31 E N 1.998 121.888 120.200 -0.516 0.000 2.378 31 E HA 0.528 4.878 4.350 -0.001 0.000 0.265 31 E C -1.029 175.088 176.600 -0.806 0.000 0.932 31 E CA -0.839 55.293 56.400 -0.447 0.000 0.795 31 E CB 1.511 31.024 29.700 -0.312 0.000 1.296 31 E HN 0.202 nan 8.360 nan 0.000 0.438 32 F N 0.160 120.024 119.950 -0.144 0.000 2.563 32 F HA 0.289 4.815 4.527 -0.001 0.000 0.316 32 F C 0.805 176.480 175.800 -0.209 0.000 1.076 32 F CA -0.857 57.052 58.000 -0.151 0.000 0.921 32 F CB 1.795 40.727 39.000 -0.113 0.000 1.209 32 F HN 0.368 nan 8.300 nan 0.000 0.462 33 T N -1.791 112.702 114.554 -0.103 0.000 2.732 33 T HA 0.143 4.493 4.350 -0.001 0.000 0.287 33 T C 1.075 175.645 174.700 -0.217 0.000 0.993 33 T CA -0.365 61.553 62.100 -0.303 0.000 0.966 33 T CB 1.024 69.641 68.868 -0.418 0.000 1.047 33 T HN 0.544 nan 8.240 nan 0.000 0.527 34 V N 1.223 120.940 119.914 -0.328 0.000 2.720 34 V HA -0.096 4.024 4.120 -0.001 0.000 0.256 34 V C 1.767 177.784 176.094 -0.128 0.000 1.082 34 V CA 1.742 63.924 62.300 -0.198 0.000 1.101 34 V CB -1.111 30.577 31.823 -0.225 0.000 0.693 34 V HN 0.774 nan 8.190 nan 0.000 0.479 35 N N 0.210 118.819 118.700 -0.151 0.000 2.412 35 N HA 0.129 4.868 4.740 -0.001 0.000 0.184 35 N C 1.479 176.951 175.510 -0.063 0.000 1.101 35 N CA 1.000 53.991 53.050 -0.098 0.000 0.881 35 N CB 0.817 39.239 38.487 -0.109 0.000 0.969 35 N HN 0.646 nan 8.380 nan 0.000 0.459 36 G N 0.811 109.583 108.800 -0.045 0.000 2.175 36 G HA2 -0.196 3.763 3.960 -0.001 0.000 0.244 36 G HA3 -0.196 3.763 3.960 -0.001 0.000 0.244 36 G C -0.416 174.547 174.900 0.104 0.000 0.982 36 G CA -0.177 44.917 45.100 -0.010 0.000 0.641 36 G HN 0.260 nan 8.290 nan 0.000 0.527 37 D N 1.319 121.763 120.400 0.072 0.000 2.283 37 D HA 0.434 5.074 4.640 -0.001 0.000 0.248 37 D C -2.410 173.951 176.300 0.102 0.000 1.072 37 D CA -1.179 52.876 54.000 0.091 0.000 0.929 37 D CB 1.133 41.930 40.800 -0.005 0.000 1.182 37 D HN 0.045 nan 8.370 nan 0.000 0.433 38 P HA -0.005 nan 4.420 nan 0.000 0.268 38 P C -0.286 176.888 177.300 -0.210 0.000 1.204 38 P CA -0.159 62.790 63.100 -0.251 0.000 0.768 38 P CB 0.600 32.193 31.700 -0.178 0.000 0.842 39 V N 5.243 124.971 119.914 -0.311 0.000 2.470 39 V HA 0.022 4.141 4.120 -0.001 0.000 0.276 39 V C 0.843 176.874 176.094 -0.105 0.000 1.040 39 V CA 0.059 62.258 62.300 -0.168 0.000 1.008 39 V CB -0.160 31.500 31.823 -0.271 0.000 0.990 39 V HN 0.455 nan 8.190 nan 0.000 0.477 40 K N 5.526 125.943 120.400 0.030 0.000 2.379 40 K HA 0.350 4.670 4.320 -0.001 0.000 0.284 40 K C -0.341 176.302 176.600 0.072 0.000 1.044 40 K CA -0.064 56.247 56.287 0.040 0.000 0.974 40 K CB 0.608 33.155 32.500 0.079 0.000 0.962 40 K HN 0.554 nan 8.250 nan 0.000 0.474 41 K N 1.970 122.394 120.400 0.041 0.000 2.324 41 K HA 0.382 4.702 4.320 -0.001 0.000 0.253 41 K C -0.705 175.949 176.600 0.090 0.000 0.932 41 K CA -0.908 55.432 56.287 0.088 0.000 0.799 41 K CB 2.059 34.581 32.500 0.036 0.000 1.154 41 K HN 0.394 nan 8.250 nan 0.000 0.425 42 V N -0.207 119.779 119.914 0.120 0.000 2.864 42 V HA 0.546 4.665 4.120 -0.001 0.000 0.314 42 V C -0.239 175.918 176.094 0.104 0.000 1.073 42 V CA -1.158 61.215 62.300 0.121 0.000 0.956 42 V CB 1.511 33.437 31.823 0.171 0.000 1.023 42 V HN 0.531 nan 8.190 nan 0.000 0.435 43 I N 3.354 123.977 120.570 0.088 0.000 2.441 43 I HA 0.400 4.570 4.170 -0.001 0.000 0.287 43 I C 0.344 176.511 176.117 0.082 0.000 1.049 43 I CA 0.154 61.497 61.300 0.071 0.000 1.381 43 I CB 0.656 38.686 38.000 0.049 0.000 1.409 43 I HN 1.078 nan 8.210 nan 0.000 0.523 44 c N 3.269 121.911 118.600 0.070 0.000 2.381 44 c HA 0.694 5.264 4.570 -0.001 0.000 0.328 44 c C 0.478 174.608 174.090 0.065 0.000 1.190 44 c CA -0.787 55.584 56.329 0.069 0.000 1.369 44 c CB 0.187 42.723 42.510 0.043 0.000 2.029 44 c HN 0.865 nan 8.230 nan 0.000 0.448 45 T N 1.124 115.730 114.554 0.087 0.000 2.889 45 T HA 0.825 5.175 4.350 -0.001 0.000 0.291 45 T C 0.342 175.097 174.700 0.092 0.000 0.995 45 T CA 0.486 62.632 62.100 0.076 0.000 1.092 45 T CB 1.352 70.259 68.868 0.065 0.000 0.954 45 T HN 2.204 nan 8.240 nan 0.000 0.506 46 G N 2.001 110.839 108.800 0.064 0.000 2.322 46 G HA2 0.534 4.493 3.960 -0.001 0.000 0.295 46 G HA3 0.534 4.493 3.960 -0.001 0.000 0.295 46 G C -3.411 171.516 174.900 0.044 0.000 1.369 46 G CA -1.143 43.995 45.100 0.064 0.000 0.821 46 G HN 0.665 nan 8.290 nan 0.000 0.536 47 P HA 0.319 nan 4.420 nan 0.000 0.269 47 P C 0.497 177.813 177.300 0.026 0.000 1.209 47 P CA 0.410 63.530 63.100 0.033 0.000 0.776 47 P CB 0.431 32.143 31.700 0.020 0.000 0.876 57 H N 0.014 119.084 119.070 -0.000 0.000 3.017 57 H HA 0.520 5.075 4.556 -0.001 0.000 0.340 57 H C -1.285 174.044 175.328 0.001 0.000 1.014 57 H CA -0.413 55.635 56.048 -0.000 0.000 1.341 57 H CB 2.316 32.077 29.762 -0.000 0.000 1.739 57 H HN 0.670 nan 8.280 nan 0.000 0.506 58 T N 3.711 118.339 114.554 0.124 0.000 2.767 58 T HA 0.487 4.836 4.350 -0.001 0.000 0.288 58 T C 0.404 175.142 174.700 0.062 0.000 0.963 58 T CA -0.571 61.572 62.100 0.072 0.000 1.019 58 T CB 0.549 69.443 68.868 0.044 0.000 0.923 58 T HN 0.453 nan 8.240 nan 0.000 0.468 59 V N 1.915 121.858 119.914 0.048 0.000 3.159 59 V HA 0.782 4.901 4.120 -0.001 0.000 0.308 59 V C -3.200 172.912 176.094 0.030 0.000 1.190 59 V CA -3.272 59.048 62.300 0.032 0.000 1.037 59 V CB 1.808 33.644 31.823 0.021 0.000 1.060 59 V HN 0.441 nan 8.190 nan 0.000 0.437 60 P HA 0.466 nan 4.420 nan 0.000 0.276 60 P C -0.953 176.365 177.300 0.029 0.000 1.235 60 P CA 0.151 63.269 63.100 0.029 0.000 0.772 60 P CB 0.486 32.200 31.700 0.023 0.000 0.871 61 Q N 0.908 120.729 119.800 0.035 0.000 2.587 61 Q HA 0.577 4.916 4.340 -0.001 0.000 0.293 61 Q C -1.125 174.907 176.000 0.054 0.000 1.083 61 Q CA -0.806 55.019 55.803 0.036 0.000 0.792 61 Q CB 1.791 30.541 28.738 0.020 0.000 1.484 61 Q HN 0.357 nan 8.270 nan 0.000 0.446 62 c N 0.880 119.525 118.600 0.075 0.000 2.295 62 c HA 0.641 5.210 4.570 -0.001 0.000 0.331 62 c C -0.192 173.986 174.090 0.147 0.000 1.280 62 c CA -0.577 55.827 56.329 0.124 0.000 1.746 62 c CB -0.248 42.356 42.510 0.157 0.000 2.328 62 c HN 0.657 nan 8.230 nan 0.000 0.521 63 c N 3.469 122.156 118.600 0.145 0.000 2.507 63 c HA 0.929 5.498 4.570 -0.001 0.000 0.319 63 c C -0.631 173.565 174.090 0.177 0.000 1.208 63 c CA -0.392 55.981 56.329 0.073 0.000 1.619 63 c CB 0.449 42.970 42.510 0.020 0.000 2.230 63 c HN 0.943 nan 8.230 nan 0.000 0.492 64 Y N 0.335 120.648 120.300 0.022 0.000 2.713 64 Y HA 0.893 5.442 4.550 -0.001 0.000 0.335 64 Y C -0.154 175.616 175.900 -0.216 0.000 1.222 64 Y CA -0.165 57.898 58.100 -0.061 0.000 1.061 64 Y CB 0.815 39.277 38.460 0.003 0.000 1.314 64 Y HN 1.305 nan 8.280 nan 0.000 0.453 65 G N 0.142 108.609 108.800 -0.554 0.000 2.334 65 G HA2 -0.037 3.922 3.960 -0.001 0.000 0.315 65 G HA3 -0.037 3.922 3.960 -0.001 0.000 0.315 65 G C -0.516 173.579 174.900 -1.342 0.000 1.284 65 G CA -0.379 43.891 45.100 -1.385 0.000 0.985 65 G HN 1.217 nan 8.290 nan 0.000 0.504 66 F N 0.207 119.302 119.950 -1.426 0.000 2.065 66 F HA -0.164 4.362 4.527 -0.001 0.000 0.298 66 F C 2.875 178.491 175.800 -0.306 0.000 1.112 66 F CA 3.080 60.646 58.000 -0.723 0.000 1.212 66 F CB -0.260 38.492 39.000 -0.413 0.000 0.975 66 F HN 0.466 nan 8.300 nan 0.000 0.476 67 C N 0.296 119.707 119.300 0.185 0.000 2.432 67 C HA -0.103 4.356 4.460 -0.001 0.000 0.280 67 C C 2.656 177.582 174.990 -0.106 0.000 1.353 67 C CA 0.212 59.264 59.018 0.056 0.000 1.766 67 C CB -1.176 26.595 27.740 0.051 0.000 1.924 67 C HN 0.490 nan 8.230 nan 0.000 0.509 68 I N 1.082 121.568 120.570 -0.141 0.000 2.353 68 I HA -0.086 4.083 4.170 -0.001 0.000 0.248 68 I C 2.079 178.140 176.117 -0.093 0.000 1.119 68 I CA 1.624 62.853 61.300 -0.120 0.000 1.417 68 I CB -1.431 36.523 38.000 -0.077 0.000 1.078 68 I HN 0.278 nan 8.210 nan 0.000 0.421 69 D N 0.758 121.104 120.400 -0.090 0.000 2.144 69 D HA -0.164 4.475 4.640 -0.001 0.000 0.199 69 D C 2.150 178.463 176.300 0.022 0.000 0.984 69 D CA 0.861 54.866 54.000 0.010 0.000 0.834 69 D CB -0.190 40.636 40.800 0.044 0.000 0.955 69 D HN 0.146 nan 8.370 nan 0.000 0.465 70 L N 0.490 121.669 121.223 -0.074 0.000 2.046 70 L HA -0.081 4.258 4.340 -0.001 0.000 0.208 70 L C 2.073 178.866 176.870 -0.129 0.000 1.077 70 L CA 1.252 56.050 54.840 -0.068 0.000 0.747 70 L CB -0.772 41.163 42.059 -0.207 0.000 0.896 70 L HN 0.041 nan 8.230 nan 0.000 0.432 71 L N -0.370 120.747 121.223 -0.177 0.000 2.012 71 L HA -0.212 4.128 4.340 -0.001 0.000 0.210 71 L C 2.357 179.056 176.870 -0.284 0.000 1.073 71 L CA 1.982 56.673 54.840 -0.248 0.000 0.748 71 L CB -0.634 41.228 42.059 -0.329 0.000 0.891 71 L HN 0.313 nan 8.230 nan 0.000 0.431 72 I N -0.468 119.984 120.570 -0.196 0.000 2.286 72 I HA -0.288 3.882 4.170 -0.001 0.000 0.248 72 I C 2.483 178.504 176.117 -0.160 0.000 1.115 72 I CA 1.454 62.677 61.300 -0.128 0.000 1.392 72 I CB -0.378 37.612 38.000 -0.017 0.000 1.065 72 I HN 0.295 nan 8.210 nan 0.000 0.418 73 K N 1.577 121.882 120.400 -0.157 0.000 2.057 73 K HA -0.110 4.209 4.320 -0.001 0.000 0.206 73 K C 1.924 178.356 176.600 -0.280 0.000 1.050 73 K CA 1.604 57.734 56.287 -0.262 0.000 0.935 73 K CB -0.459 31.784 32.500 -0.428 0.000 0.715 73 K HN 0.224 nan 8.250 nan 0.000 0.439 74 L N 0.036 121.111 121.223 -0.247 0.000 2.017 74 L HA -0.125 4.214 4.340 -0.001 0.000 0.208 74 L C 2.490 179.077 176.870 -0.471 0.000 1.073 74 L CA 1.362 56.073 54.840 -0.215 0.000 0.745 74 L CB -0.720 41.300 42.059 -0.065 0.000 0.894 74 L HN 0.282 nan 8.230 nan 0.000 0.432 75 A N 0.398 122.757 122.820 -0.767 0.000 1.940 75 A HA -0.253 4.066 4.320 -0.001 0.000 0.219 75 A C 2.675 179.852 177.584 -0.678 0.000 1.176 75 A CA 2.363 53.589 52.037 -1.352 0.000 0.631 75 A CB -0.792 17.781 19.000 -0.712 0.000 0.814 75 A HN 0.409 nan 8.150 nan 0.000 0.446 76 R N -1.096 119.182 120.500 -0.371 0.000 2.062 76 R HA -0.055 4.285 4.340 -0.001 0.000 0.229 76 R C 2.318 178.503 176.300 -0.192 0.000 1.128 76 R CA 2.240 58.205 56.100 -0.225 0.000 0.960 76 R CB -2.093 28.107 30.300 -0.167 0.000 0.855 76 R HN 0.537 nan 8.270 nan 0.000 0.432 77 T N 0.985 115.420 114.554 -0.199 0.000 2.746 77 T HA -0.067 4.282 4.350 -0.001 0.000 0.267 77 T C 1.911 176.566 174.700 -0.074 0.000 1.039 77 T CA 1.789 63.810 62.100 -0.131 0.000 1.142 77 T CB -0.189 68.600 68.868 -0.133 0.000 0.866 77 T HN 0.431 nan 8.240 nan 0.000 0.444 78 M N 0.630 120.180 119.600 -0.084 0.000 2.495 78 M HA 0.227 4.706 4.480 -0.001 0.000 0.237 78 M C 0.499 176.847 176.300 0.080 0.000 1.131 78 M CA -0.020 55.318 55.300 0.063 0.000 1.032 78 M CB -0.208 32.543 32.600 0.252 0.000 1.513 78 M HN 0.268 nan 8.290 nan 0.000 0.488 79 N N 1.769 120.433 118.700 -0.061 0.000 2.714 79 N HA -0.194 4.545 4.740 -0.001 0.000 0.253 79 N C -1.313 174.253 175.510 0.093 0.000 1.024 79 N CA -0.067 52.973 53.050 -0.018 0.000 0.726 79 N CB -0.555 37.952 38.487 0.034 0.000 0.908 79 N HN 0.398 nan 8.380 nan 0.000 0.542 80 F N -0.737 119.236 119.950 0.038 0.000 2.577 80 F HA 0.737 5.263 4.527 -0.001 0.000 0.318 80 F C 0.196 176.034 175.800 0.062 0.000 1.065 80 F CA -0.604 57.422 58.000 0.043 0.000 0.929 80 F CB 0.807 39.808 39.000 0.003 0.000 1.237 80 F HN -0.025 nan 8.300 nan 0.000 0.468 81 T N 0.079 114.856 114.554 0.371 0.000 2.944 81 T HA 0.779 5.128 4.350 -0.001 0.000 0.284 81 T C -1.113 173.771 174.700 0.307 0.000 1.010 81 T CA -0.419 61.782 62.100 0.169 0.000 1.025 81 T CB 1.716 70.594 68.868 0.017 0.000 1.079 81 T HN 1.061 nan 8.240 nan 0.000 0.516 82 Y N -2.145 118.239 120.300 0.140 0.000 2.725 82 Y HA 0.798 5.347 4.550 -0.001 0.000 0.333 82 Y C -1.338 174.593 175.900 0.052 0.000 1.242 82 Y CA -1.395 56.762 58.100 0.095 0.000 1.059 82 Y CB 1.190 39.743 38.460 0.155 0.000 1.306 82 Y HN 0.732 nan 8.280 nan 0.000 0.454 83 E N 1.163 121.513 120.200 0.249 0.000 2.263 83 E HA 0.598 4.947 4.350 -0.001 0.000 0.268 83 E C -1.742 175.003 176.600 0.242 0.000 0.884 83 E CA -1.052 55.454 56.400 0.177 0.000 0.766 83 E CB 3.149 32.907 29.700 0.097 0.000 1.196 83 E HN 0.524 nan 8.360 nan 0.000 0.416 84 V N 4.087 124.137 119.914 0.227 0.000 2.483 84 V HA 0.394 4.513 4.120 -0.001 0.000 0.295 84 V C -0.115 176.068 176.094 0.147 0.000 1.035 84 V CA -0.613 61.773 62.300 0.143 0.000 0.896 84 V CB 1.242 33.127 31.823 0.103 0.000 0.986 84 V HN 0.673 nan 8.190 nan 0.000 0.447 85 H N 3.746 122.827 119.070 0.019 0.000 2.895 85 H HA 0.627 5.183 4.556 -0.001 0.000 0.373 85 H C -1.686 173.636 175.328 -0.010 0.000 1.174 85 H CA -1.184 54.868 56.048 0.008 0.000 1.144 85 H CB 1.717 31.484 29.762 0.007 0.000 1.793 85 H HN 0.460 nan 8.280 nan 0.000 0.551 86 L N 2.319 123.561 121.223 0.032 0.000 2.326 86 L HA 0.171 4.511 4.340 -0.001 0.000 0.278 86 L C 0.975 177.860 176.870 0.025 0.000 1.092 86 L CA -1.129 53.687 54.840 -0.041 0.000 0.810 86 L CB 1.606 43.663 42.059 -0.003 0.000 1.153 86 L HN 0.411 nan 8.230 nan 0.000 0.439 87 V N 4.155 124.029 119.914 -0.067 0.000 2.625 87 V HA -0.119 4.000 4.120 -0.001 0.000 0.305 87 V C 1.435 177.557 176.094 0.047 0.000 1.055 87 V CA 0.845 63.143 62.300 -0.003 0.000 1.209 87 V CB 0.964 32.745 31.823 -0.071 0.000 0.877 87 V HN 1.030 nan 8.190 nan 0.000 0.489 88 A N 4.976 127.849 122.820 0.088 0.000 1.908 88 A HA -0.151 4.168 4.320 -0.001 0.000 0.218 88 A C 1.647 179.250 177.584 0.031 0.000 1.181 88 A CA 1.781 53.852 52.037 0.057 0.000 0.627 88 A CB -0.464 18.566 19.000 0.050 0.000 0.818 88 A HN 1.127 nan 8.150 nan 0.000 0.445 89 D N -2.207 118.211 120.400 0.030 0.000 2.339 89 D HA 0.262 4.901 4.640 -0.001 0.000 0.217 89 D C 1.157 177.468 176.300 0.018 0.000 1.050 89 D CA 0.831 54.846 54.000 0.025 0.000 0.856 89 D CB -0.732 40.089 40.800 0.035 0.000 0.922 89 D HN 0.794 nan 8.370 nan 0.000 0.518 90 G N 0.252 109.053 108.800 0.001 0.000 2.166 90 G HA2 -0.285 3.674 3.960 -0.001 0.000 0.260 90 G HA3 -0.285 3.674 3.960 -0.001 0.000 0.260 90 G C 0.148 175.025 174.900 -0.038 0.000 0.986 90 G CA 0.454 45.541 45.100 -0.022 0.000 0.683 90 G HN 0.387 nan 8.290 nan 0.000 0.527 91 K N -1.148 119.245 120.400 -0.013 0.000 2.185 91 K HA 0.700 5.019 4.320 -0.001 0.000 0.240 91 K C 0.795 177.395 176.600 0.000 0.000 0.983 91 K CA -1.155 55.165 56.287 0.054 0.000 0.873 91 K CB 0.814 33.396 32.500 0.136 0.000 1.118 91 K HN -0.032 nan 8.250 nan 0.000 0.441 92 F N 0.485 120.531 119.950 0.160 0.000 2.118 92 F HA 0.118 4.644 4.527 -0.001 0.000 0.293 92 F C 1.186 177.086 175.800 0.167 0.000 1.102 92 F CA 1.358 59.446 58.000 0.147 0.000 1.247 92 F CB 0.297 39.400 39.000 0.171 0.000 1.017 92 F HN 0.749 nan 8.300 nan 0.000 0.475 93 G N 0.003 109.055 108.800 0.419 0.000 2.621 93 G HA2 0.365 4.324 3.960 -0.001 0.000 0.355 93 G HA3 0.365 4.324 3.960 -0.001 0.000 0.355 93 G C -0.983 174.222 174.900 0.508 0.000 1.509 93 G CA -0.586 44.764 45.100 0.417 0.000 1.000 93 G HN 0.317 nan 8.290 nan 0.000 0.646 94 T N -1.150 113.616 114.554 0.352 0.000 2.883 94 T HA 0.768 5.118 4.350 -0.001 0.000 0.296 94 T C -0.502 173.926 174.700 -0.454 0.000 1.117 94 T CA -0.743 61.381 62.100 0.039 0.000 1.006 94 T CB 2.397 71.287 68.868 0.038 0.000 1.191 94 T HN 0.828 nan 8.240 nan 0.000 0.508 95 Q N 0.377 119.553 119.800 -1.041 0.000 2.290 95 Q HA 0.507 4.847 4.340 -0.001 0.000 0.259 95 Q C -0.989 174.701 176.000 -0.517 0.000 0.941 95 Q CA -0.388 54.710 55.803 -1.175 0.000 0.912 95 Q CB 0.861 28.591 28.738 -1.679 0.000 1.244 95 Q HN 0.740 nan 8.270 nan 0.000 0.441 96 E N 2.721 122.716 120.200 -0.342 0.000 2.429 96 E HA 0.405 4.754 4.350 -0.001 0.000 0.276 96 E C -1.171 175.352 176.600 -0.128 0.000 0.953 96 E CA -1.047 55.246 56.400 -0.179 0.000 0.787 96 E CB 1.859 31.497 29.700 -0.103 0.000 1.307 96 E HN 0.495 nan 8.360 nan 0.000 0.458 97 R N 0.771 121.222 120.500 -0.081 0.000 2.543 97 R HA 0.267 4.607 4.340 -0.001 0.000 0.277 97 R C 0.030 176.306 176.300 -0.039 0.000 1.074 97 R CA -0.209 55.860 56.100 -0.052 0.000 1.076 97 R CB 0.574 30.853 30.300 -0.034 0.000 0.993 97 R HN 0.329 nan 8.270 nan 0.000 0.459 98 V N -0.335 119.563 119.914 -0.027 0.000 3.046 98 V HA 0.376 4.495 4.120 -0.001 0.000 0.316 98 V C 0.316 176.404 176.094 -0.009 0.000 1.104 98 V CA -1.076 61.214 62.300 -0.016 0.000 1.006 98 V CB 1.817 33.634 31.823 -0.009 0.000 1.058 98 V HN 0.919 nan 8.190 nan 0.000 0.440 99 N N 1.602 120.298 118.700 -0.007 0.000 2.710 99 N HA -0.277 4.463 4.740 -0.001 0.000 0.249 99 N C 0.319 175.825 175.510 -0.006 0.000 1.059 99 N CA 1.351 54.398 53.050 -0.005 0.000 0.720 99 N CB -1.941 36.546 38.487 -0.001 0.000 0.983 99 N HN 1.157 nan 8.380 nan 0.000 0.544 100 N N -2.111 116.584 118.700 -0.008 0.000 2.721 100 N HA -0.258 4.482 4.740 -0.001 0.000 0.249 100 N C -0.578 174.928 175.510 -0.007 0.000 1.072 100 N CA 1.065 54.110 53.050 -0.009 0.000 0.710 100 N CB -0.938 37.544 38.487 -0.008 0.000 0.993 100 N HN 0.769 nan 8.380 nan 0.000 0.547 101 S N -1.703 113.993 115.700 -0.007 0.000 2.841 101 S HA 0.474 4.943 4.470 -0.001 0.000 0.318 101 S C 0.400 174.996 174.600 -0.006 0.000 1.127 101 S CA -0.819 57.378 58.200 -0.004 0.000 0.883 101 S CB 1.438 64.637 63.200 -0.001 0.000 1.271 101 S HN 0.209 nan 8.310 nan 0.000 0.567 102 N N 0.286 118.985 118.700 -0.003 0.000 2.236 102 N HA 0.229 4.968 4.740 -0.001 0.000 0.196 102 N C -0.004 175.504 175.510 -0.003 0.000 1.114 102 N CA 0.136 53.184 53.050 -0.004 0.000 0.859 102 N CB 0.121 38.609 38.487 0.001 0.000 0.982 102 N HN 0.784 nan 8.380 nan 0.000 0.493 103 K N 1.621 122.021 120.400 -0.001 0.000 2.368 103 K HA 0.211 4.531 4.320 -0.001 0.000 0.282 103 K C -0.126 176.467 176.600 -0.012 0.000 1.035 103 K CA 0.023 56.312 56.287 0.004 0.000 0.973 103 K CB 0.019 32.525 32.500 0.010 0.000 0.957 103 K HN 0.143 nan 8.250 nan 0.000 0.474 104 K N 1.999 122.389 120.400 -0.016 0.000 2.182 104 K HA 0.428 4.748 4.320 -0.001 0.000 0.262 104 K C -0.702 175.863 176.600 -0.059 0.000 0.957 104 K CA -0.540 55.709 56.287 -0.064 0.000 0.842 104 K CB 1.524 33.967 32.500 -0.095 0.000 1.099 104 K HN 0.799 nan 8.250 nan 0.000 0.438 105 E N 1.229 121.368 120.200 -0.101 0.000 2.408 105 E HA 0.264 4.614 4.350 -0.001 0.000 0.275 105 E C -1.290 175.244 176.600 -0.110 0.000 0.935 105 E CA -0.867 55.512 56.400 -0.035 0.000 0.775 105 E CB 1.571 31.287 29.700 0.026 0.000 1.277 105 E HN 0.331 nan 8.360 nan 0.000 0.455 106 W N 2.635 123.883 121.300 -0.086 0.000 2.376 106 W HA 0.234 4.894 4.660 -0.001 0.000 0.322 106 W C 0.839 177.345 176.519 -0.022 0.000 1.160 106 W CA -0.243 57.057 57.345 -0.076 0.000 1.218 106 W CB 0.577 29.972 29.460 -0.109 0.000 1.205 106 W HN 0.454 nan 8.180 nan 0.000 0.559 107 N N 1.489 120.323 118.700 0.223 0.000 2.643 107 N HA 0.735 5.475 4.740 -0.001 0.000 0.305 107 N C 0.629 176.254 175.510 0.193 0.000 1.283 107 N CA -0.214 52.931 53.050 0.158 0.000 0.946 107 N CB 0.574 39.121 38.487 0.101 0.000 1.149 107 N HN 0.589 nan 8.380 nan 0.000 0.600 108 G N 0.177 109.058 108.800 0.134 0.000 2.598 108 G HA2 -0.340 3.619 3.960 -0.001 0.000 0.269 108 G HA3 -0.340 3.619 3.960 -0.001 0.000 0.269 108 G C 0.671 175.622 174.900 0.085 0.000 1.289 108 G CA 0.613 45.779 45.100 0.111 0.000 0.926 108 G HN 0.643 nan 8.290 nan 0.000 0.567 109 M N -0.300 119.329 119.600 0.048 0.000 2.213 109 M HA -0.045 4.434 4.480 -0.001 0.000 0.263 109 M C 2.917 179.225 176.300 0.013 0.000 1.062 109 M CA 1.786 57.090 55.300 0.007 0.000 1.105 109 M CB -0.361 32.217 32.600 -0.036 0.000 1.385 109 M HN 0.524 nan 8.290 nan 0.000 0.417 110 M N 0.039 119.665 119.600 0.044 0.000 2.080 110 M HA -0.109 4.371 4.480 -0.001 0.000 0.260 110 M C 2.403 178.690 176.300 -0.023 0.000 1.068 110 M CA 1.941 57.202 55.300 -0.065 0.000 1.109 110 M CB -1.784 30.773 32.600 -0.072 0.000 1.342 110 M HN 0.404 nan 8.290 nan 0.000 0.405 111 G N -0.187 108.686 108.800 0.121 0.000 2.418 111 G HA2 -0.203 3.757 3.960 -0.001 0.000 0.217 111 G HA3 -0.203 3.757 3.960 -0.001 0.000 0.217 111 G C 1.483 176.427 174.900 0.073 0.000 1.158 111 G CA 0.637 45.818 45.100 0.134 0.000 0.771 111 G HN 0.534 nan 8.290 nan 0.000 0.545 112 E N -0.331 119.907 120.200 0.064 0.000 2.106 112 E HA -0.086 4.264 4.350 -0.001 0.000 0.192 112 E C 2.398 179.024 176.600 0.044 0.000 0.984 112 E CA 0.660 57.100 56.400 0.068 0.000 0.806 112 E CB -0.134 29.628 29.700 0.102 0.000 0.750 112 E HN 0.366 nan 8.360 nan 0.000 0.458 113 L N 0.924 122.151 121.223 0.006 0.000 2.056 113 L HA -0.131 4.208 4.340 -0.001 0.000 0.207 113 L C 2.054 178.917 176.870 -0.012 0.000 1.078 113 L CA 1.482 56.312 54.840 -0.016 0.000 0.749 113 L CB -0.269 41.746 42.059 -0.072 0.000 0.901 113 L HN 0.075 nan 8.230 nan 0.000 0.433 114 L N -0.657 120.552 121.223 -0.024 0.000 2.201 114 L HA -0.125 4.215 4.340 -0.001 0.000 0.212 114 L C 2.500 179.389 176.870 0.032 0.000 1.105 114 L CA 1.248 56.086 54.840 -0.002 0.000 0.775 114 L CB -0.616 41.442 42.059 -0.003 0.000 0.913 114 L HN 0.519 nan 8.230 nan 0.000 0.440 115 S N -1.150 114.574 115.700 0.040 0.000 2.501 115 S HA 0.125 4.594 4.470 -0.001 0.000 0.220 115 S C 1.579 176.201 174.600 0.037 0.000 0.997 115 S CA 0.512 58.739 58.200 0.044 0.000 0.919 115 S CB 0.552 63.781 63.200 0.048 0.000 0.778 115 S HN 0.511 nan 8.310 nan 0.000 0.523 116 G N 0.840 109.663 108.800 0.039 0.000 2.179 116 G HA2 -0.266 3.693 3.960 -0.001 0.000 0.220 116 G HA3 -0.266 3.693 3.960 -0.001 0.000 0.220 116 G C 0.704 175.632 174.900 0.047 0.000 0.990 116 G CA 0.295 45.420 45.100 0.042 0.000 0.646 116 G HN 0.518 nan 8.290 nan 0.000 0.517 117 Q N -0.076 119.754 119.800 0.050 0.000 2.291 117 Q HA 0.400 4.740 4.340 -0.001 0.000 0.205 117 Q C 1.304 177.378 176.000 0.123 0.000 0.970 117 Q CA 1.256 57.090 55.803 0.051 0.000 0.876 117 Q CB 0.104 28.875 28.738 0.054 0.000 0.935 117 Q HN 1.025 nan 8.270 nan 0.000 0.455 118 A N -0.284 122.606 122.820 0.117 0.000 2.498 118 A HA 0.350 4.670 4.320 -0.001 0.000 0.298 118 A C -0.762 176.855 177.584 0.055 0.000 1.075 118 A CA -0.771 51.334 52.037 0.114 0.000 0.714 118 A CB 1.384 20.426 19.000 0.070 0.000 1.299 118 A HN -0.042 nan 8.150 nan 0.000 0.407 119 D N 0.228 120.639 120.400 0.020 0.000 2.423 119 D HA 0.184 4.823 4.640 -0.001 0.000 0.212 119 D C 0.009 176.286 176.300 -0.039 0.000 1.060 119 D CA 0.977 55.002 54.000 0.042 0.000 0.872 119 D CB 0.609 41.417 40.800 0.013 0.000 1.012 119 D HN 0.548 nan 8.370 nan 0.000 0.503 120 M N 0.799 120.317 119.600 -0.136 0.000 2.413 120 M HA 0.330 4.809 4.480 -0.001 0.000 0.287 120 M C -2.028 174.190 176.300 -0.136 0.000 1.186 120 M CA -0.467 54.734 55.300 -0.165 0.000 0.927 120 M CB 2.726 35.123 32.600 -0.339 0.000 1.715 120 M HN -0.314 nan 8.290 nan 0.000 0.478 121 I N 4.563 125.073 120.570 -0.101 0.000 2.312 121 I HA 0.396 4.565 4.170 -0.001 0.000 0.290 121 I C -0.883 175.199 176.117 -0.058 0.000 1.008 121 I CA -0.808 60.442 61.300 -0.084 0.000 1.226 121 I CB 1.521 39.489 38.000 -0.052 0.000 1.371 121 I HN 0.343 nan 8.210 nan 0.000 0.468 122 V N 6.545 126.404 119.914 -0.091 0.000 2.305 122 V HA 0.827 4.946 4.120 -0.001 0.000 0.275 122 V C 0.108 176.156 176.094 -0.077 0.000 1.020 122 V CA -0.174 62.072 62.300 -0.089 0.000 0.811 122 V CB 0.756 32.489 31.823 -0.149 0.000 1.031 122 V HN 0.912 nan 8.190 nan 0.000 0.439 123 A N 6.335 129.148 122.820 -0.011 0.000 2.511 123 A HA 0.835 5.154 4.320 -0.001 0.000 0.293 123 A C -3.077 174.480 177.584 -0.045 0.000 1.098 123 A CA -0.910 51.110 52.037 -0.028 0.000 0.643 123 A CB 1.442 20.409 19.000 -0.055 0.000 1.302 123 A HN 0.381 nan 8.150 nan 0.000 0.446 124 P HA 0.317 nan 4.420 nan 0.000 0.237 124 P C -0.841 175.839 177.300 -1.033 0.000 1.788 124 P CA 0.163 62.487 63.100 -1.294 0.000 1.061 124 P CB -0.317 30.339 31.700 -1.739 0.000 1.967 125 L N 2.525 123.506 121.223 -0.404 0.000 2.260 125 L HA 0.317 4.656 4.340 -0.001 0.000 0.289 125 L C 0.146 177.008 176.870 -0.012 0.000 1.057 125 L CA 0.171 54.981 54.840 -0.049 0.000 0.811 125 L CB 0.746 42.917 42.059 0.187 0.000 1.184 125 L HN 0.001 nan 8.230 nan 0.000 0.429 126 T N 6.517 121.050 114.554 -0.034 0.000 2.870 126 T HA 0.317 4.666 4.350 -0.001 0.000 0.300 126 T C 0.418 175.010 174.700 -0.181 0.000 0.989 126 T CA 0.155 62.235 62.100 -0.034 0.000 1.139 126 T CB -0.010 68.799 68.868 -0.098 0.000 0.920 126 T HN 0.404 nan 8.240 nan 0.000 0.537 127 I N 5.288 125.597 120.570 -0.436 0.000 2.379 127 I HA 0.245 4.415 4.170 -0.001 0.000 0.290 127 I C 0.357 176.216 176.117 -0.429 0.000 1.063 127 I CA -0.441 60.297 61.300 -0.938 0.000 1.351 127 I CB 0.193 37.686 38.000 -0.845 0.000 1.410 127 I HN 0.699 nan 8.210 nan 0.000 0.505 128 N N 2.351 120.894 118.700 -0.262 0.000 2.525 128 N HA 0.306 5.045 4.740 -0.001 0.000 0.270 128 N C 0.091 175.662 175.510 0.101 0.000 1.321 128 N CA -0.908 52.143 53.050 0.002 0.000 0.797 128 N CB 0.905 39.459 38.487 0.112 0.000 1.529 128 N HN 0.230 nan 8.380 nan 0.000 0.491 129 T N -0.121 114.509 114.554 0.127 0.000 2.746 129 T HA -0.134 4.215 4.350 -0.001 0.000 0.267 129 T C 1.140 175.975 174.700 0.225 0.000 1.039 129 T CA 1.697 63.887 62.100 0.151 0.000 1.142 129 T CB -0.261 68.676 68.868 0.116 0.000 0.866 129 T HN 0.651 nan 8.240 nan 0.000 0.444 130 E N 2.053 122.416 120.200 0.270 0.000 2.058 130 E HA -0.165 4.184 4.350 -0.001 0.000 0.194 130 E C 2.217 179.142 176.600 0.541 0.000 0.997 130 E CA 1.148 57.789 56.400 0.402 0.000 0.801 130 E CB -0.492 29.449 29.700 0.402 0.000 0.746 130 E HN 0.470 nan 8.360 nan 0.000 0.450 131 R N 0.852 121.615 120.500 0.440 0.000 2.092 131 R HA 0.067 4.407 4.340 -0.001 0.000 0.231 131 R C 2.422 178.873 176.300 0.251 0.000 1.119 131 R CA 1.143 57.375 56.100 0.220 0.000 0.970 131 R CB -0.413 30.069 30.300 0.304 0.000 0.864 131 R HN 0.243 nan 8.270 nan 0.000 0.440 132 A N 0.943 124.003 122.820 0.399 0.000 2.125 132 A HA -0.169 4.150 4.320 -0.001 0.000 0.219 132 A C 1.799 179.474 177.584 0.152 0.000 1.156 132 A CA 1.022 53.249 52.037 0.317 0.000 0.671 132 A CB -0.221 18.965 19.000 0.310 0.000 0.794 132 A HN 0.341 nan 8.150 nan 0.000 0.459 133 Q N -2.267 117.636 119.800 0.172 0.000 2.378 133 Q HA -0.078 4.261 4.340 -0.001 0.000 0.205 133 Q C 0.884 176.752 176.000 -0.221 0.000 0.954 133 Q CA 1.183 56.987 55.803 0.002 0.000 0.901 133 Q CB -0.030 28.731 28.738 0.039 0.000 0.981 133 Q HN 0.901 nan 8.270 nan 0.000 0.483 134 Y N -0.910 119.379 120.300 -0.019 0.000 2.535 134 Y HA 0.238 4.787 4.550 -0.001 0.000 0.264 134 Y C 0.970 176.755 175.900 -0.192 0.000 1.087 134 Y CA -0.438 57.599 58.100 -0.105 0.000 1.285 134 Y CB 0.806 39.137 38.460 -0.216 0.000 1.200 134 Y HN 0.005 nan 8.280 nan 0.000 0.514 135 I N -3.401 117.098 120.570 -0.118 0.000 3.322 135 I HA 0.952 5.122 4.170 -0.001 0.000 0.313 135 I C -0.426 175.549 176.117 -0.237 0.000 1.129 135 I CA -1.334 59.827 61.300 -0.231 0.000 0.963 135 I CB 1.446 39.199 38.000 -0.411 0.000 1.273 135 I HN -0.163 nan 8.210 nan 0.000 0.473 136 E N 1.568 121.616 120.200 -0.252 0.000 2.195 136 E HA 0.697 5.047 4.350 -0.001 0.000 0.271 136 E C -1.998 174.466 176.600 -0.227 0.000 0.923 136 E CA -0.595 55.724 56.400 -0.136 0.000 0.790 136 E CB 1.681 31.359 29.700 -0.037 0.000 1.155 136 E HN 0.466 nan 8.360 nan 0.000 0.402 137 F N 0.845 120.816 119.950 0.035 0.000 2.538 137 F HA 0.536 5.062 4.527 -0.001 0.000 0.325 137 F C 1.301 177.141 175.800 0.066 0.000 1.066 137 F CA -0.477 57.552 58.000 0.049 0.000 0.946 137 F CB 2.620 41.642 39.000 0.038 0.000 1.199 137 F HN 0.581 nan 8.300 nan 0.000 0.473 138 S N 1.386 117.272 115.700 0.310 0.000 2.661 138 S HA 0.405 4.874 4.470 -0.001 0.000 0.265 138 S C -0.127 174.597 174.600 0.206 0.000 1.225 138 S CA -1.046 57.290 58.200 0.225 0.000 0.986 138 S CB 0.651 63.987 63.200 0.226 0.000 1.008 138 S HN 0.373 nan 8.310 nan 0.000 0.565 139 K N 1.192 121.694 120.400 0.169 0.000 2.276 139 K HA 0.312 4.631 4.320 -0.001 0.000 0.259 139 K C -2.567 174.107 176.600 0.123 0.000 1.001 139 K CA -1.817 54.550 56.287 0.133 0.000 0.927 139 K CB -0.553 32.034 32.500 0.146 0.000 0.969 139 K HN 0.440 nan 8.250 nan 0.000 0.490 140 P HA -0.036 nan 4.420 nan 0.000 0.265 140 P C 0.179 177.463 177.300 -0.028 0.000 1.193 140 P CA 0.205 63.211 63.100 -0.157 0.000 0.765 140 P CB 0.082 31.569 31.700 -0.355 0.000 0.823 141 F N 2.091 122.046 119.950 0.008 0.000 2.746 141 F HA 0.415 4.941 4.527 -0.001 0.000 0.297 141 F C 0.485 176.313 175.800 0.047 0.000 1.113 141 F CA -0.105 57.938 58.000 0.071 0.000 1.367 141 F CB 0.076 39.148 39.000 0.119 0.000 1.111 141 F HN 0.075 nan 8.300 nan 0.000 0.590 142 K N 0.185 120.319 120.400 -0.444 0.000 2.550 142 K HA 0.363 4.683 4.320 -0.001 0.000 0.252 142 K C -2.131 174.050 176.600 -0.698 0.000 0.943 142 K CA -0.608 55.434 56.287 -0.408 0.000 0.806 142 K CB 1.342 33.677 32.500 -0.275 0.000 1.289 142 K HN 0.065 nan 8.250 nan 0.000 0.435 143 Y N 3.236 123.396 120.300 -0.233 0.000 2.335 143 Y HA 0.267 4.816 4.550 -0.001 0.000 0.339 143 Y C 0.497 176.167 175.900 -0.385 0.000 0.987 143 Y CA -0.190 57.717 58.100 -0.321 0.000 1.140 143 Y CB 1.752 40.083 38.460 -0.216 0.000 1.173 143 Y HN 0.719 nan 8.280 nan 0.000 0.486 144 Q N 2.059 121.620 119.800 -0.399 0.000 2.778 144 Q HA 0.927 5.267 4.340 -0.001 0.000 0.395 144 Q C -0.591 175.129 176.000 -0.466 0.000 0.645 144 Q CA -0.738 54.804 55.803 -0.435 0.000 0.925 144 Q CB 1.391 29.759 28.738 -0.617 0.000 1.101 144 Q HN 0.665 nan 8.270 nan 0.000 0.445 145 G N -0.618 107.891 108.800 -0.486 0.000 2.435 145 G HA2 0.496 4.455 3.960 -0.001 0.000 0.296 145 G HA3 0.496 4.455 3.960 -0.001 0.000 0.296 145 G C -1.865 172.743 174.900 -0.488 0.000 1.240 145 G CA -0.930 43.866 45.100 -0.507 0.000 0.872 145 G HN 0.432 nan 8.290 nan 0.000 0.480 146 L N 0.308 121.175 121.223 -0.593 0.000 2.346 146 L HA 0.805 5.145 4.340 -0.001 0.000 0.274 146 L C 0.323 176.807 176.870 -0.645 0.000 1.007 146 L CA -0.620 53.813 54.840 -0.677 0.000 0.818 146 L CB 2.179 43.642 42.059 -0.994 0.000 1.284 146 L HN 0.754 nan 8.230 nan 0.000 0.424 147 T N 2.082 116.500 114.554 -0.226 0.000 2.647 147 T HA 0.685 5.035 4.350 -0.001 0.000 0.295 147 T C -1.508 173.311 174.700 0.199 0.000 1.126 147 T CA -0.388 61.742 62.100 0.051 0.000 1.040 147 T CB 1.447 70.320 68.868 0.008 0.000 1.472 147 T HN 0.365 nan 8.240 nan 0.000 0.500 148 I N 2.082 122.768 120.570 0.192 0.000 2.498 148 I HA 0.543 4.713 4.170 -0.001 0.000 0.290 148 I C -1.187 175.013 176.117 0.139 0.000 1.032 148 I CA -0.986 60.417 61.300 0.170 0.000 1.073 148 I CB 2.051 40.160 38.000 0.182 0.000 1.251 148 I HN 0.400 nan 8.210 nan 0.000 0.426 149 L N 8.313 129.625 121.223 0.149 0.000 2.307 149 L HA 0.766 5.106 4.340 -0.001 0.000 0.284 149 L C -0.477 176.497 176.870 0.174 0.000 1.023 149 L CA -0.264 54.675 54.840 0.165 0.000 0.810 149 L CB 1.489 43.681 42.059 0.221 0.000 1.231 149 L HN 0.489 nan 8.230 nan 0.000 0.423 150 V N 1.388 121.387 119.914 0.142 0.000 3.160 150 V HA 0.672 4.792 4.120 -0.001 0.000 0.310 150 V C -0.647 175.509 176.094 0.103 0.000 1.181 150 V CA -1.248 61.136 62.300 0.140 0.000 1.047 150 V CB 1.678 33.608 31.823 0.178 0.000 1.068 150 V HN 0.716 nan 8.190 nan 0.000 0.441 151 K N 1.800 122.258 120.400 0.097 0.000 2.270 151 K HA 0.289 4.608 4.320 -0.001 0.000 0.276 151 K C 0.117 176.760 176.600 0.073 0.000 1.023 151 K CA -0.046 56.283 56.287 0.071 0.000 0.955 151 K CB 0.760 33.300 32.500 0.068 0.000 0.975 151 K HN 0.893 nan 8.250 nan 0.000 0.471 152 K N 2.475 122.907 120.400 0.053 0.000 2.491 152 K HA 0.036 4.355 4.320 -0.001 0.000 0.279 152 K C 0.493 177.123 176.600 0.050 0.000 1.026 152 K CA 1.328 57.643 56.287 0.046 0.000 1.070 152 K CB -0.185 32.333 32.500 0.031 0.000 0.887 152 K HN 0.820 nan 8.250 nan 0.000 0.481 153 G N 2.617 111.447 108.800 0.050 0.000 2.339 153 G HA2 -0.222 3.738 3.960 -0.001 0.000 0.209 153 G HA3 -0.222 3.738 3.960 -0.001 0.000 0.209 153 G C 0.035 174.971 174.900 0.060 0.000 1.015 153 G CA 0.007 45.136 45.100 0.048 0.000 0.635 153 G HN 0.651 nan 8.290 nan 0.000 0.499 154 T N 2.405 117.013 114.554 0.089 0.000 2.853 154 T HA 0.525 4.874 4.350 -0.001 0.000 0.298 154 T C 0.715 175.464 174.700 0.082 0.000 0.978 154 T CA 0.924 63.098 62.100 0.123 0.000 1.152 154 T CB 0.849 69.842 68.868 0.209 0.000 0.914 154 T HN 1.070 nan 8.240 nan 0.000 0.539 155 R N 3.896 124.419 120.500 0.038 0.000 2.230 155 R HA 0.616 4.956 4.340 -0.001 0.000 0.337 155 R C -0.428 175.841 176.300 -0.052 0.000 1.063 155 R CA -0.341 55.756 56.100 -0.005 0.000 0.935 155 R CB -0.407 29.879 30.300 -0.023 0.000 1.121 155 R HN 0.805 nan 8.270 nan 0.000 0.486 156 I N 1.886 122.441 120.570 -0.025 0.000 2.533 156 I HA 0.268 4.437 4.170 -0.001 0.000 0.290 156 I C 1.548 177.646 176.117 -0.032 0.000 1.056 156 I CA -0.811 60.454 61.300 -0.058 0.000 1.057 156 I CB 2.896 40.894 38.000 -0.004 0.000 1.240 156 I HN 0.745 nan 8.210 nan 0.000 0.423 157 T N 1.299 115.821 114.554 -0.053 0.000 2.896 157 T HA 0.337 4.687 4.350 -0.001 0.000 0.263 157 T C 0.838 175.530 174.700 -0.013 0.000 1.050 157 T CA 0.751 62.833 62.100 -0.031 0.000 1.140 157 T CB 0.318 69.160 68.868 -0.043 0.000 0.877 157 T HN 0.901 nan 8.240 nan 0.000 0.457 158 G N 0.405 109.187 108.800 -0.031 0.000 2.404 158 G HA2 0.320 4.280 3.960 -0.001 0.000 0.253 158 G HA3 0.320 4.280 3.960 -0.001 0.000 0.253 158 G C -0.124 174.721 174.900 -0.091 0.000 1.253 158 G CA -0.247 44.845 45.100 -0.014 0.000 0.917 158 G HN 0.164 nan 8.290 nan 0.000 0.480 159 I N 0.954 121.424 120.570 -0.167 0.000 2.916 159 I HA 0.076 4.245 4.170 -0.001 0.000 0.267 159 I C 1.544 177.529 176.117 -0.220 0.000 1.263 159 I CA 1.200 62.297 61.300 -0.338 0.000 1.471 159 I CB -0.492 37.022 38.000 -0.810 0.000 1.089 159 I HN 0.459 nan 8.210 nan 0.000 0.468 160 N N -0.244 118.370 118.700 -0.143 0.000 2.230 160 N HA -0.015 4.724 4.740 -0.001 0.000 0.202 160 N C 0.107 175.556 175.510 -0.102 0.000 1.119 160 N CA -0.179 52.808 53.050 -0.105 0.000 0.851 160 N CB 0.129 38.574 38.487 -0.069 0.000 0.990 160 N HN 0.302 nan 8.380 nan 0.000 0.497 161 D N 1.563 121.887 120.400 -0.126 0.000 2.455 161 D HA 0.007 4.647 4.640 -0.001 0.000 0.241 161 D C -1.605 174.606 176.300 -0.148 0.000 1.138 161 D CA -1.593 52.323 54.000 -0.140 0.000 0.877 161 D CB 1.465 42.160 40.800 -0.174 0.000 1.187 161 D HN 0.006 nan 8.370 nan 0.000 0.451 162 P HA -0.112 nan 4.420 nan 0.000 0.217 162 P C 1.000 178.226 177.300 -0.123 0.000 1.148 162 P CA 1.134 64.171 63.100 -0.106 0.000 0.828 162 P CB 0.193 31.838 31.700 -0.092 0.000 0.783 163 R N -1.262 119.110 120.500 -0.213 0.000 2.316 163 R HA 0.085 4.424 4.340 -0.001 0.000 0.202 163 R C 1.752 177.982 176.300 -0.117 0.000 1.029 163 R CA 0.655 56.611 56.100 -0.240 0.000 1.018 163 R CB -0.348 29.573 30.300 -0.632 0.000 0.888 163 R HN 0.315 nan 8.270 nan 0.000 0.471 164 L N -0.904 120.204 121.223 -0.191 0.000 2.467 164 L HA 0.119 4.458 4.340 -0.001 0.000 0.213 164 L C 2.077 178.884 176.870 -0.104 0.000 1.053 164 L CA 0.070 54.708 54.840 -0.338 0.000 0.847 164 L CB -0.079 41.676 42.059 -0.507 0.000 1.075 164 L HN -0.048 nan 8.230 nan 0.000 0.479 165 R N 0.477 120.934 120.500 -0.072 0.000 2.193 165 R HA 0.011 4.351 4.340 -0.001 0.000 0.213 165 R C 0.632 176.951 176.300 0.031 0.000 1.055 165 R CA 0.570 56.665 56.100 -0.007 0.000 0.995 165 R CB -0.528 29.753 30.300 -0.031 0.000 0.893 165 R HN 0.365 nan 8.270 nan 0.000 0.459 166 N N 1.136 119.850 118.700 0.023 0.000 2.886 166 N HA 0.198 4.937 4.740 -0.001 0.000 0.285 166 N C -2.594 172.956 175.510 0.067 0.000 1.706 166 N CA -1.534 51.540 53.050 0.039 0.000 0.904 166 N CB 0.801 39.295 38.487 0.012 0.000 1.224 166 N HN -0.163 nan 8.380 nan 0.000 0.488 167 P HA -0.076 nan 4.420 nan 0.000 0.263 167 P C -0.909 176.470 177.300 0.132 0.000 1.168 167 P CA 0.503 63.665 63.100 0.104 0.000 0.759 167 P CB 0.931 32.699 31.700 0.113 0.000 0.782 168 S N 1.167 116.962 115.700 0.159 0.000 2.556 168 S HA 0.495 4.964 4.470 -0.001 0.000 0.271 168 S C 0.908 175.644 174.600 0.227 0.000 1.135 168 S CA 0.073 58.376 58.200 0.171 0.000 0.858 168 S CB 0.861 64.135 63.200 0.125 0.000 1.114 168 S HN 0.353 nan 8.310 nan 0.000 0.468 169 D N 1.439 121.947 120.400 0.182 0.000 2.378 169 D HA 0.092 4.731 4.640 -0.001 0.000 0.222 169 D C 1.715 178.104 176.300 0.149 0.000 0.980 169 D CA 1.515 55.614 54.000 0.165 0.000 0.907 169 D CB -0.703 40.165 40.800 0.114 0.000 0.899 169 D HN 0.763 nan 8.370 nan 0.000 0.527 170 K N -0.615 119.876 120.400 0.152 0.000 2.116 170 K HA 0.359 4.679 4.320 -0.001 0.000 0.203 170 K C 0.610 177.296 176.600 0.144 0.000 1.052 170 K CA 0.572 56.937 56.287 0.129 0.000 0.952 170 K CB -0.140 32.418 32.500 0.097 0.000 0.729 170 K HN 0.531 nan 8.250 nan 0.000 0.446 171 F N 0.951 120.928 119.950 0.044 0.000 2.430 171 F HA 0.478 5.005 4.527 -0.001 0.000 0.362 171 F C -0.716 175.253 175.800 0.281 0.000 1.103 171 F CA -1.876 56.155 58.000 0.052 0.000 1.045 171 F CB 1.012 40.007 39.000 -0.010 0.000 1.276 171 F HN -0.006 nan 8.300 nan 0.000 0.444 172 I N 6.946 127.632 120.570 0.193 0.000 2.365 172 I HA 0.223 4.392 4.170 -0.001 0.000 0.291 172 I C -0.844 175.267 176.117 -0.010 0.000 1.004 172 I CA -0.727 60.565 61.300 -0.014 0.000 1.311 172 I CB 0.743 38.514 38.000 -0.383 0.000 1.401 172 I HN 0.512 nan 8.210 nan 0.000 0.491 173 Y N 4.742 125.164 120.300 0.203 0.000 2.576 173 Y HA 0.946 5.496 4.550 -0.001 0.000 0.346 173 Y C -0.583 175.467 175.900 0.251 0.000 1.018 173 Y CA -1.055 57.136 58.100 0.151 0.000 1.050 173 Y CB 1.436 39.991 38.460 0.158 0.000 1.280 173 Y HN 0.630 nan 8.280 nan 0.000 0.474 174 A N 0.688 123.747 122.820 0.398 0.000 2.467 174 A HA 0.782 5.102 4.320 -0.001 0.000 0.301 174 A C -1.094 176.742 177.584 0.420 0.000 1.126 174 A CA -0.067 52.171 52.037 0.334 0.000 0.632 174 A CB 1.265 20.453 19.000 0.314 0.000 1.331 174 A HN 1.116 nan 8.150 nan 0.000 0.482 175 T N -1.649 113.131 114.554 0.376 0.000 2.591 175 T HA 0.617 4.967 4.350 -0.001 0.000 0.274 175 T C -1.320 173.616 174.700 0.392 0.000 0.945 175 T CA 0.048 62.435 62.100 0.479 0.000 1.087 175 T CB 1.103 70.195 68.868 0.373 0.000 1.416 175 T HN 1.122 nan 8.240 nan 0.000 0.514 176 V N 2.615 122.726 119.914 0.328 0.000 2.481 176 V HA 0.449 4.569 4.120 -0.001 0.000 0.286 176 V C 0.224 176.479 176.094 0.268 0.000 1.042 176 V CA -0.751 61.654 62.300 0.175 0.000 0.928 176 V CB 1.294 33.064 31.823 -0.088 0.000 0.986 176 V HN 0.732 nan 8.190 nan 0.000 0.462 177 K N 2.937 123.454 120.400 0.194 0.000 2.414 177 K HA 0.173 4.492 4.320 -0.001 0.000 0.272 177 K C 0.352 177.092 176.600 0.232 0.000 0.993 177 K CA 0.081 56.475 56.287 0.178 0.000 0.964 177 K CB 0.032 32.593 32.500 0.101 0.000 0.925 177 K HN 0.704 nan 8.250 nan 0.000 0.487 178 Q N -0.642 119.288 119.800 0.217 0.000 2.451 178 Q HA -0.225 4.115 4.340 -0.001 0.000 0.305 178 Q C -0.639 175.560 176.000 0.332 0.000 1.345 178 Q CA 0.751 56.693 55.803 0.231 0.000 0.854 178 Q CB -1.657 27.192 28.738 0.185 0.000 1.162 178 Q HN 0.707 nan 8.270 nan 0.000 0.440 179 S N -2.548 113.368 115.700 0.360 0.000 2.709 179 S HA 0.627 5.097 4.470 -0.001 0.000 0.302 179 S C 1.118 175.884 174.600 0.277 0.000 1.127 179 S CA -0.289 58.140 58.200 0.382 0.000 0.905 179 S CB 1.794 65.319 63.200 0.542 0.000 1.151 179 S HN 0.390 nan 8.310 nan 0.000 0.510 180 S N 0.188 115.978 115.700 0.151 0.000 2.423 180 S HA -0.088 4.382 4.470 -0.001 0.000 0.231 180 S C 1.648 176.365 174.600 0.196 0.000 1.014 180 S CA 1.102 59.389 58.200 0.146 0.000 0.965 180 S CB -0.973 62.250 63.200 0.038 0.000 0.785 180 S HN 0.619 nan 8.310 nan 0.000 0.495 181 V N 2.451 122.486 119.914 0.201 0.000 2.427 181 V HA -0.142 3.977 4.120 -0.001 0.000 0.248 181 V C 2.576 178.988 176.094 0.530 0.000 1.051 181 V CA 2.095 64.611 62.300 0.359 0.000 1.048 181 V CB -1.120 30.925 31.823 0.370 0.000 0.666 181 V HN 0.594 nan 8.190 nan 0.000 0.456 182 D N 0.352 121.010 120.400 0.430 0.000 2.104 182 D HA -0.200 4.440 4.640 -0.001 0.000 0.194 182 D C 1.925 178.461 176.300 0.392 0.000 0.994 182 D CA 1.543 55.796 54.000 0.421 0.000 0.830 182 D CB -0.076 40.932 40.800 0.346 0.000 0.959 182 D HN 0.270 nan 8.370 nan 0.000 0.452 183 I N 0.154 120.898 120.570 0.290 0.000 2.315 183 I HA -0.189 3.980 4.170 -0.001 0.000 0.248 183 I C 2.089 178.290 176.117 0.140 0.000 1.117 183 I CA 0.859 62.260 61.300 0.168 0.000 1.404 183 I CB -1.514 36.579 38.000 0.156 0.000 1.071 183 I HN 0.218 nan 8.210 nan 0.000 0.419 184 Y N 1.515 121.875 120.300 0.100 0.000 2.151 184 Y HA -0.293 4.256 4.550 -0.001 0.000 0.284 184 Y C 2.360 178.185 175.900 -0.127 0.000 1.166 184 Y CA 1.847 59.910 58.100 -0.063 0.000 1.163 184 Y CB -0.520 37.885 38.460 -0.091 0.000 0.974 184 Y HN 0.006 nan 8.280 nan 0.000 0.511 185 F N -0.669 119.302 119.950 0.034 0.000 2.270 185 F HA 0.063 4.590 4.527 -0.001 0.000 0.295 185 F C 2.744 178.386 175.800 -0.263 0.000 1.087 185 F CA 1.505 59.482 58.000 -0.038 0.000 1.365 185 F CB -1.116 38.042 39.000 0.263 0.000 1.056 185 F HN -0.055 nan 8.300 nan 0.000 0.506 186 R N 0.986 121.325 120.500 -0.267 0.000 2.096 186 R HA 0.031 4.370 4.340 -0.001 0.000 0.235 186 R C 1.917 177.952 176.300 -0.443 0.000 1.127 186 R CA 1.581 57.165 56.100 -0.859 0.000 0.968 186 R CB -2.110 27.767 30.300 -0.706 0.000 0.861 186 R HN 0.322 nan 8.270 nan 0.000 0.440 187 R N 1.366 121.702 120.500 -0.274 0.000 3.081 187 R HA 0.340 4.680 4.340 -0.001 0.000 0.280 187 R C 0.143 176.300 176.300 -0.238 0.000 1.372 187 R CA 0.150 56.125 56.100 -0.209 0.000 1.242 187 R CB -0.790 29.426 30.300 -0.141 0.000 1.316 187 R HN 0.739 nan 8.270 nan 0.000 0.585 188 Q N -0.769 118.878 119.800 -0.256 0.000 2.374 188 Q HA 0.357 4.696 4.340 -0.001 0.000 0.250 188 Q C 1.105 177.013 176.000 -0.153 0.000 0.918 188 Q CA 0.148 55.805 55.803 -0.244 0.000 0.778 188 Q CB 1.890 30.390 28.738 -0.396 0.000 1.328 188 Q HN 0.144 nan 8.270 nan 0.000 0.445 189 V N 2.103 121.953 119.914 -0.106 0.000 2.380 189 V HA -0.323 3.797 4.120 -0.001 0.000 0.251 189 V C 2.001 178.073 176.094 -0.036 0.000 1.063 189 V CA 3.081 65.348 62.300 -0.054 0.000 1.055 189 V CB -1.000 30.798 31.823 -0.042 0.000 0.657 189 V HN 0.821 nan 8.190 nan 0.000 0.455 190 E N -0.009 120.153 120.200 -0.063 0.000 2.401 190 E HA 0.097 4.446 4.350 -0.001 0.000 0.199 190 E C 1.657 178.242 176.600 -0.026 0.000 1.023 190 E CA 1.301 57.672 56.400 -0.049 0.000 0.859 190 E CB -0.456 29.199 29.700 -0.076 0.000 0.780 190 E HN 0.811 nan 8.360 nan 0.000 0.523 191 L N -0.209 121.001 121.223 -0.021 0.000 3.014 191 L HA 0.191 4.531 4.340 -0.001 0.000 0.263 191 L C 1.954 178.942 176.870 0.195 0.000 1.207 191 L CA 0.023 54.912 54.840 0.081 0.000 1.017 191 L CB 0.634 42.702 42.059 0.015 0.000 1.360 191 L HN 0.112 nan 8.230 nan 0.000 0.560 192 S N 0.015 115.795 115.700 0.134 0.000 2.359 192 S HA -0.180 4.290 4.470 -0.001 0.000 0.224 192 S C 2.008 176.746 174.600 0.230 0.000 1.035 192 S CA 2.187 60.499 58.200 0.186 0.000 1.018 192 S CB -0.130 63.136 63.200 0.111 0.000 0.876 192 S HN 0.449 nan 8.310 nan 0.000 0.448 193 T N 2.545 117.206 114.554 0.179 0.000 2.746 193 T HA -0.027 4.322 4.350 -0.001 0.000 0.267 193 T C 1.832 176.679 174.700 0.244 0.000 1.039 193 T CA 1.285 63.491 62.100 0.176 0.000 1.142 193 T CB -0.321 68.628 68.868 0.135 0.000 0.866 193 T HN 0.331 nan 8.240 nan 0.000 0.444 194 M N -0.332 119.453 119.600 0.308 0.000 2.099 194 M HA -0.037 4.442 4.480 -0.001 0.000 0.262 194 M C 2.233 178.769 176.300 0.393 0.000 1.067 194 M CA 1.561 57.116 55.300 0.425 0.000 1.124 194 M CB -0.496 32.389 32.600 0.475 0.000 1.353 194 M HN 0.228 nan 8.290 nan 0.000 0.410 195 Y N 1.531 121.991 120.300 0.267 0.000 2.165 195 Y HA -0.328 4.221 4.550 -0.001 0.000 0.286 195 Y C 2.688 178.660 175.900 0.120 0.000 1.155 195 Y CA 2.780 60.996 58.100 0.194 0.000 1.164 195 Y CB -0.852 37.726 38.460 0.197 0.000 0.978 195 Y HN 0.195 nan 8.280 nan 0.000 0.513 196 R N -0.019 120.505 120.500 0.039 0.000 2.120 196 R HA -0.180 4.160 4.340 -0.001 0.000 0.234 196 R C 2.296 178.531 176.300 -0.108 0.000 1.123 196 R CA 1.908 57.953 56.100 -0.091 0.000 0.975 196 R CB -2.057 28.266 30.300 0.039 0.000 0.866 196 R HN 0.773 nan 8.270 nan 0.000 0.446 197 H N -0.236 118.773 119.070 -0.102 0.000 2.333 197 H HA 0.137 4.692 4.556 -0.001 0.000 0.302 197 H C 2.097 177.301 175.328 -0.207 0.000 1.075 197 H CA 1.803 57.758 56.048 -0.155 0.000 1.348 197 H CB -0.084 29.557 29.762 -0.201 0.000 1.393 197 H HN 0.425 nan 8.280 nan 0.000 0.509 198 M N 0.760 120.307 119.600 -0.088 0.000 2.213 198 M HA -0.122 4.357 4.480 -0.001 0.000 0.263 198 M C 2.687 178.867 176.300 -0.200 0.000 1.062 198 M CA 1.723 56.969 55.300 -0.090 0.000 1.105 198 M CB -0.272 32.340 32.600 0.020 0.000 1.385 198 M HN 0.464 nan 8.290 nan 0.000 0.417 199 E N 1.201 121.205 120.200 -0.327 0.000 2.171 199 E HA -0.226 4.124 4.350 -0.001 0.000 0.197 199 E C 1.995 178.396 176.600 -0.331 0.000 0.997 199 E CA 2.128 58.311 56.400 -0.362 0.000 0.810 199 E CB -1.114 28.291 29.700 -0.491 0.000 0.738 199 E HN 0.721 nan 8.360 nan 0.000 0.467 200 K N -0.008 120.118 120.400 -0.458 0.000 2.404 200 K HA 0.122 4.441 4.320 -0.001 0.000 0.194 200 K C 1.456 177.578 176.600 -0.797 0.000 1.023 200 K CA 0.812 56.734 56.287 -0.610 0.000 1.094 200 K CB -0.240 31.826 32.500 -0.723 0.000 0.841 200 K HN 0.719 nan 8.250 nan 0.000 0.523 201 H N -0.935 117.967 119.070 -0.280 0.000 3.535 201 H HA 0.176 4.731 4.556 -0.001 0.000 0.260 201 H C -0.329 174.885 175.328 -0.190 0.000 1.173 201 H CA -0.708 55.190 56.048 -0.251 0.000 1.168 201 H CB 0.376 29.999 29.762 -0.231 0.000 1.568 201 H HN 0.266 nan 8.280 nan 0.000 0.602 202 N N 1.550 120.229 118.700 -0.035 0.000 2.345 202 N HA -0.078 4.662 4.740 -0.001 0.000 0.243 202 N C -0.252 175.221 175.510 -0.062 0.000 1.246 202 N CA 0.721 53.805 53.050 0.057 0.000 0.863 202 N CB 0.475 38.993 38.487 0.052 0.000 1.096 202 N HN 0.141 nan 8.380 nan 0.000 0.446 203 Y N 0.405 120.669 120.300 -0.061 0.000 2.488 203 Y HA 0.182 4.732 4.550 -0.001 0.000 0.325 203 Y C 1.700 177.557 175.900 -0.071 0.000 1.204 203 Y CA -0.663 57.374 58.100 -0.106 0.000 1.229 203 Y CB 0.852 39.181 38.460 -0.217 0.000 1.274 203 Y HN 0.415 nan 8.280 nan 0.000 0.493 204 E N 0.301 120.539 120.200 0.064 0.000 2.285 204 E HA -0.002 4.347 4.350 -0.001 0.000 0.194 204 E C -0.008 176.624 176.600 0.054 0.000 0.997 204 E CA 0.722 57.149 56.400 0.045 0.000 0.845 204 E CB 0.021 29.731 29.700 0.017 0.000 0.782 204 E HN 0.499 nan 8.360 nan 0.000 0.491 205 S N -2.027 113.687 115.700 0.023 0.000 2.570 205 S HA 0.640 5.109 4.470 -0.001 0.000 0.270 205 S C 0.663 175.147 174.600 -0.193 0.000 1.149 205 S CA -0.287 57.898 58.200 -0.026 0.000 0.837 205 S CB 1.759 64.964 63.200 0.008 0.000 1.124 205 S HN -0.040 nan 8.310 nan 0.000 0.465 206 A N 1.624 124.300 122.820 -0.239 0.000 1.902 206 A HA 0.263 4.583 4.320 -0.001 0.000 0.217 206 A C 2.337 179.705 177.584 -0.360 0.000 1.181 206 A CA 2.001 53.785 52.037 -0.421 0.000 0.623 206 A CB -1.636 17.206 19.000 -0.263 0.000 0.818 206 A HN 1.629 nan 8.150 nan 0.000 0.443 207 A N 0.021 122.730 122.820 -0.186 0.000 1.908 207 A HA -0.232 4.088 4.320 -0.001 0.000 0.218 207 A C 1.912 179.382 177.584 -0.190 0.000 1.181 207 A CA 1.836 53.797 52.037 -0.128 0.000 0.627 207 A CB -0.605 18.390 19.000 -0.008 0.000 0.818 207 A HN 0.663 nan 8.150 nan 0.000 0.445 208 E N -0.361 119.726 120.200 -0.190 0.000 2.106 208 E HA -0.058 4.292 4.350 -0.001 0.000 0.192 208 E C 2.307 178.609 176.600 -0.496 0.000 0.984 208 E CA 0.864 57.158 56.400 -0.176 0.000 0.806 208 E CB -0.290 29.422 29.700 0.020 0.000 0.750 208 E HN 0.631 nan 8.360 nan 0.000 0.458 209 A N 1.258 123.544 122.820 -0.890 0.000 1.898 209 A HA -0.157 4.162 4.320 -0.001 0.000 0.216 209 A C 2.189 179.137 177.584 -1.060 0.000 1.181 209 A CA 1.030 52.128 52.037 -1.564 0.000 0.620 209 A CB -0.564 17.118 19.000 -2.196 0.000 0.819 209 A HN 0.125 nan 8.150 nan 0.000 0.442 210 I N -0.785 119.334 120.570 -0.751 0.000 2.226 210 I HA -0.282 3.888 4.170 -0.001 0.000 0.245 210 I C 2.739 178.714 176.117 -0.237 0.000 1.100 210 I CA 1.767 62.871 61.300 -0.328 0.000 1.374 210 I CB -0.275 37.652 38.000 -0.122 0.000 1.057 210 I HN 0.382 nan 8.210 nan 0.000 0.413 211 Q N 1.295 120.954 119.800 -0.235 0.000 2.124 211 Q HA -0.158 4.182 4.340 -0.001 0.000 0.202 211 Q C 2.161 178.061 176.000 -0.167 0.000 0.977 211 Q CA 2.144 57.859 55.803 -0.147 0.000 0.850 211 Q CB -0.312 28.363 28.738 -0.104 0.000 0.901 211 Q HN 0.497 nan 8.270 nan 0.000 0.429 212 A N -0.688 121.968 122.820 -0.273 0.000 1.933 212 A HA -0.123 4.196 4.320 -0.001 0.000 0.218 212 A C 2.251 179.705 177.584 -0.217 0.000 1.175 212 A CA 1.613 53.505 52.037 -0.242 0.000 0.628 212 A CB -0.763 18.008 19.000 -0.381 0.000 0.814 212 A HN 0.271 nan 8.150 nan 0.000 0.444 213 V N 0.087 119.860 119.914 -0.235 0.000 2.358 213 V HA -0.249 3.870 4.120 -0.001 0.000 0.246 213 V C 2.644 178.689 176.094 -0.082 0.000 1.047 213 V CA 2.261 64.477 62.300 -0.140 0.000 1.035 213 V CB -0.819 30.960 31.823 -0.074 0.000 0.658 213 V HN 0.721 nan 8.190 nan 0.000 0.452 214 R N 0.380 120.834 120.500 -0.075 0.000 2.096 214 R HA -0.172 4.168 4.340 -0.001 0.000 0.235 214 R C 1.498 177.775 176.300 -0.038 0.000 1.127 214 R CA 1.944 58.019 56.100 -0.041 0.000 0.968 214 R CB -0.243 30.036 30.300 -0.036 0.000 0.861 214 R HN 0.473 nan 8.270 nan 0.000 0.440 215 D N 0.501 120.867 120.400 -0.057 0.000 2.328 215 D HA 0.006 4.646 4.640 -0.001 0.000 0.226 215 D C -0.188 176.081 176.300 -0.052 0.000 1.066 215 D CA 0.223 54.196 54.000 -0.045 0.000 0.861 215 D CB 0.130 40.903 40.800 -0.046 0.000 0.912 215 D HN 0.268 nan 8.370 nan 0.000 0.521 216 N N 0.354 119.013 118.700 -0.068 0.000 2.776 216 N HA -0.193 4.546 4.740 -0.001 0.000 0.250 216 N C 0.698 176.109 175.510 -0.166 0.000 1.112 216 N CA 0.568 53.571 53.050 -0.079 0.000 0.733 216 N CB -1.019 37.461 38.487 -0.011 0.000 1.097 216 N HN 0.399 nan 8.380 nan 0.000 0.558 217 K N -0.402 119.887 120.400 -0.185 0.000 2.352 217 K HA 0.160 4.479 4.320 -0.001 0.000 0.194 217 K C 0.353 176.769 176.600 -0.307 0.000 1.038 217 K CA 0.205 56.376 56.287 -0.195 0.000 1.023 217 K CB 0.562 33.012 32.500 -0.085 0.000 0.840 217 K HN 0.075 nan 8.250 nan 0.000 0.519 218 L N 0.356 121.366 121.223 -0.355 0.000 2.409 218 L HA 0.268 4.608 4.340 -0.001 0.000 0.272 218 L C 0.339 176.946 176.870 -0.437 0.000 0.980 218 L CA -0.380 54.235 54.840 -0.375 0.000 0.826 218 L CB 1.298 43.198 42.059 -0.264 0.000 1.268 218 L HN 0.028 nan 8.230 nan 0.000 0.407 219 H N 3.801 122.688 119.070 -0.305 0.000 2.448 219 H HA 0.477 5.033 4.556 -0.001 0.000 0.292 219 H C 0.064 175.226 175.328 -0.278 0.000 1.035 219 H CA 0.809 56.578 56.048 -0.466 0.000 1.349 219 H CB 0.464 29.496 29.762 -1.216 0.000 1.425 219 H HN 0.568 nan 8.280 nan 0.000 0.539 220 A N 0.703 123.502 122.820 -0.034 0.000 2.488 220 A HA 0.411 4.731 4.320 -0.001 0.000 0.295 220 A C -1.883 175.864 177.584 0.273 0.000 1.045 220 A CA -0.583 51.559 52.037 0.175 0.000 0.703 220 A CB 1.513 20.693 19.000 0.300 0.000 1.271 220 A HN 0.081 nan 8.150 nan 0.000 0.400 221 F N 3.621 123.619 119.950 0.080 0.000 2.427 221 F HA 0.681 5.208 4.527 -0.001 0.000 0.348 221 F C -0.849 175.057 175.800 0.178 0.000 1.125 221 F CA -1.636 56.406 58.000 0.071 0.000 0.989 221 F CB 0.863 39.836 39.000 -0.046 0.000 1.165 221 F HN 0.446 nan 8.300 nan 0.000 0.442 222 I N 6.967 127.565 120.570 0.045 0.000 2.325 222 I HA 0.244 4.414 4.170 -0.001 0.000 0.291 222 I C -0.491 175.563 176.117 -0.106 0.000 1.019 222 I CA -0.099 61.233 61.300 0.052 0.000 1.302 222 I CB 0.680 38.816 38.000 0.228 0.000 1.401 222 I HN 0.653 nan 8.210 nan 0.000 0.485 223 W N 5.096 126.137 121.300 -0.432 0.000 2.826 223 W HA 0.192 4.852 4.660 -0.000 0.000 0.410 223 W C -1.287 175.082 176.519 -0.250 0.000 1.128 223 W CA -0.710 56.359 57.345 -0.461 0.000 1.176 223 W CB 1.587 30.462 29.460 -0.974 0.000 1.475 223 W HN 0.260 nan 8.180 nan 0.000 0.588 224 D N 1.687 121.611 120.400 -0.794 0.000 2.493 224 D HA 0.006 4.645 4.640 -0.001 0.000 0.240 224 D C 1.510 177.682 176.300 -0.215 0.000 1.142 224 D CA 0.930 54.595 54.000 -0.559 0.000 0.872 224 D CB 1.565 42.012 40.800 -0.590 0.000 1.173 224 D HN 0.373 nan 8.370 nan 0.000 0.467 225 S N 1.992 117.565 115.700 -0.212 0.000 2.402 225 S HA -0.169 4.301 4.470 -0.001 0.000 0.229 225 S C 1.890 176.488 174.600 -0.003 0.000 1.021 225 S CA 0.750 58.890 58.200 -0.099 0.000 0.974 225 S CB -0.123 62.985 63.200 -0.154 0.000 0.800 225 S HN 0.514 nan 8.310 nan 0.000 0.484 226 A N 1.286 124.090 122.820 -0.027 0.000 1.933 226 A HA 0.068 4.388 4.320 -0.001 0.000 0.218 226 A C 2.362 180.147 177.584 0.336 0.000 1.175 226 A CA 1.706 53.834 52.037 0.152 0.000 0.628 226 A CB -0.887 18.218 19.000 0.175 0.000 0.814 226 A HN 0.470 nan 8.150 nan 0.000 0.444 227 V N -0.223 119.891 119.914 0.334 0.000 2.379 227 V HA -0.120 4.000 4.120 -0.001 0.000 0.243 227 V C 2.491 178.814 176.094 0.382 0.000 1.035 227 V CA 1.423 63.977 62.300 0.424 0.000 1.035 227 V CB -0.627 31.490 31.823 0.490 0.000 0.673 227 V HN 0.540 nan 8.190 nan 0.000 0.457 228 L N -0.136 121.265 121.223 0.296 0.000 2.083 228 L HA -0.175 4.164 4.340 -0.001 0.000 0.209 228 L C 2.551 179.528 176.870 0.178 0.000 1.083 228 L CA 1.695 56.677 54.840 0.236 0.000 0.752 228 L CB -0.651 41.506 42.059 0.163 0.000 0.899 228 L HN 0.421 nan 8.230 nan 0.000 0.433 229 E N -0.413 119.882 120.200 0.159 0.000 2.150 229 E HA -0.223 4.126 4.350 -0.001 0.000 0.193 229 E C 1.982 178.668 176.600 0.143 0.000 0.985 229 E CA 1.051 57.524 56.400 0.122 0.000 0.814 229 E CB -0.091 29.667 29.700 0.097 0.000 0.752 229 E HN 0.375 nan 8.360 nan 0.000 0.466 230 F N 2.421 122.424 119.950 0.089 0.000 2.084 230 F HA -0.143 4.383 4.527 -0.001 0.000 0.296 230 F C 2.162 178.009 175.800 0.079 0.000 1.111 230 F CA 1.306 59.354 58.000 0.081 0.000 1.224 230 F CB 0.059 39.117 39.000 0.097 0.000 0.991 230 F HN -0.161 nan 8.300 nan 0.000 0.471 231 E N 0.733 120.978 120.200 0.076 0.000 2.058 231 E HA -0.234 4.115 4.350 -0.001 0.000 0.194 231 E C 2.397 178.945 176.600 -0.087 0.000 0.997 231 E CA 1.372 57.760 56.400 -0.020 0.000 0.801 231 E CB -0.908 28.885 29.700 0.155 0.000 0.746 231 E HN 0.498 nan 8.360 nan 0.000 0.450 232 A N 0.848 123.659 122.820 -0.014 0.000 1.972 232 A HA -0.105 4.215 4.320 -0.001 0.000 0.219 232 A C 2.379 179.919 177.584 -0.073 0.000 1.169 232 A CA 1.530 53.556 52.037 -0.017 0.000 0.635 232 A CB -0.272 18.745 19.000 0.028 0.000 0.810 232 A HN 0.135 nan 8.150 nan 0.000 0.446 233 S N -0.451 115.172 115.700 -0.128 0.000 2.522 233 S HA -0.032 4.437 4.470 -0.001 0.000 0.227 233 S C 1.669 176.126 174.600 -0.237 0.000 0.986 233 S CA 0.702 58.809 58.200 -0.156 0.000 0.929 233 S CB 0.002 63.121 63.200 -0.136 0.000 0.769 233 S HN 0.580 nan 8.310 nan 0.000 0.529 234 Q N 0.584 120.189 119.800 -0.326 0.000 2.352 234 Q HA 0.249 4.589 4.340 -0.001 0.000 0.212 234 Q C -0.186 175.722 176.000 -0.153 0.000 0.888 234 Q CA 0.512 56.131 55.803 -0.306 0.000 0.934 234 Q CB 0.415 28.860 28.738 -0.489 0.000 1.093 234 Q HN 0.399 nan 8.270 nan 0.000 0.523 235 K N 0.077 120.408 120.400 -0.114 0.000 2.559 235 K HA 0.295 4.614 4.320 -0.001 0.000 0.249 235 K C -0.124 176.453 176.600 -0.038 0.000 0.958 235 K CA -0.296 55.958 56.287 -0.055 0.000 0.901 235 K CB 1.500 33.980 32.500 -0.034 0.000 1.124 235 K HN -0.117 nan 8.250 nan 0.000 0.437 236 c N 2.067 120.649 118.600 -0.029 0.000 2.485 236 c HA -0.062 4.508 4.570 -0.001 0.000 0.283 236 c C 1.520 175.607 174.090 -0.004 0.000 1.478 236 c CA 0.714 57.033 56.329 -0.018 0.000 1.741 236 c CB -1.028 41.472 42.510 -0.016 0.000 1.675 236 c HN 0.844 nan 8.230 nan 0.000 0.573 237 D N -0.528 119.872 120.400 -0.000 0.000 2.349 237 D HA 0.062 4.702 4.640 -0.001 0.000 0.214 237 D C 0.387 176.698 176.300 0.017 0.000 1.063 237 D CA 0.365 54.370 54.000 0.010 0.000 0.847 237 D CB 0.101 40.906 40.800 0.009 0.000 0.933 237 D HN 0.369 nan 8.370 nan 0.000 0.513 238 L N 1.073 122.305 121.223 0.015 0.000 2.362 238 L HA 0.564 4.903 4.340 -0.001 0.000 0.271 238 L C -0.245 176.643 176.870 0.031 0.000 1.002 238 L CA -1.221 53.637 54.840 0.029 0.000 0.818 238 L CB 2.332 44.409 42.059 0.030 0.000 1.298 238 L HN -0.121 nan 8.230 nan 0.000 0.420 239 V N -1.219 118.724 119.914 0.050 0.000 3.181 239 V HA 0.837 4.956 4.120 -0.001 0.000 0.308 239 V C -0.281 175.854 176.094 0.069 0.000 1.214 239 V CA -0.576 61.753 62.300 0.049 0.000 1.053 239 V CB 1.947 33.796 31.823 0.044 0.000 1.069 239 V HN 0.812 nan 8.190 nan 0.000 0.441 240 T N -2.037 112.555 114.554 0.064 0.000 2.950 240 T HA 0.494 4.843 4.350 -0.001 0.000 0.288 240 T C 0.825 175.567 174.700 0.070 0.000 1.035 240 T CA 0.164 62.309 62.100 0.076 0.000 1.028 240 T CB 1.314 70.224 68.868 0.070 0.000 1.109 240 T HN 1.413 nan 8.240 nan 0.000 0.514 241 T N -1.773 112.830 114.554 0.083 0.000 3.284 241 T HA 0.461 4.811 4.350 -0.001 0.000 0.252 241 T C 1.476 176.213 174.700 0.062 0.000 1.144 241 T CA 0.284 62.429 62.100 0.075 0.000 1.021 241 T CB -1.153 67.769 68.868 0.090 0.000 0.984 241 T HN 1.664 nan 8.240 nan 0.000 0.545 242 G N 1.231 110.062 108.800 0.052 0.000 2.742 242 G HA2 0.000 3.960 3.960 -0.001 0.000 0.255 242 G HA3 0.000 3.960 3.960 -0.001 0.000 0.255 242 G C 0.054 174.974 174.900 0.032 0.000 1.322 242 G CA 0.238 45.360 45.100 0.037 0.000 0.967 242 G HN 1.066 nan 8.290 nan 0.000 0.556 243 E N 1.362 121.581 120.200 0.032 0.000 2.452 243 E HA 0.505 4.854 4.350 -0.001 0.000 0.261 243 E C 0.916 177.539 176.600 0.038 0.000 0.987 243 E CA 0.525 56.939 56.400 0.023 0.000 0.926 243 E CB -0.060 29.656 29.700 0.026 0.000 0.934 243 E HN 1.043 nan 8.360 nan 0.000 0.452 244 L N 1.713 122.923 121.223 -0.021 0.000 2.456 244 L HA 0.283 4.622 4.340 -0.001 0.000 0.272 244 L C 1.193 178.056 176.870 -0.013 0.000 1.189 244 L CA -0.082 54.704 54.840 -0.091 0.000 0.846 244 L CB 0.248 42.188 42.059 -0.198 0.000 1.111 244 L HN 0.905 nan 8.230 nan 0.000 0.475 245 F N 0.719 120.670 119.950 0.002 0.000 2.727 245 F HA 0.447 4.973 4.527 -0.001 0.000 0.302 245 F C -0.207 175.663 175.800 0.117 0.000 1.097 245 F CA -0.733 57.291 58.000 0.041 0.000 1.330 245 F CB 0.033 39.061 39.000 0.047 0.000 1.084 245 F HN 0.190 nan 8.300 nan 0.000 0.578 246 F N 1.103 120.790 119.950 -0.438 0.000 2.672 246 F HA 0.678 5.205 4.527 -0.001 0.000 0.311 246 F C -0.810 174.750 175.800 -0.401 0.000 1.113 246 F CA -1.269 56.507 58.000 -0.373 0.000 0.996 246 F CB 0.787 39.453 39.000 -0.556 0.000 1.286 246 F HN 0.054 nan 8.300 nan 0.000 0.441 247 R N 2.192 122.002 120.500 -1.150 0.000 2.589 247 R HA 0.946 5.286 4.340 -0.001 0.000 0.293 247 R C -0.994 174.622 176.300 -1.140 0.000 0.963 247 R CA -0.133 55.429 56.100 -0.896 0.000 0.905 247 R CB 1.088 31.059 30.300 -0.548 0.000 1.144 247 R HN 1.483 nan 8.270 nan 0.000 0.459 248 S N -0.420 114.840 115.700 -0.734 0.000 2.565 248 S HA 0.827 5.297 4.470 -0.001 0.000 0.269 248 S C -0.054 174.237 174.600 -0.515 0.000 1.153 248 S CA -0.267 57.590 58.200 -0.571 0.000 0.835 248 S CB 1.630 64.558 63.200 -0.454 0.000 1.122 248 S HN 1.586 nan 8.310 nan 0.000 0.462 249 G N 0.030 108.566 108.800 -0.441 0.000 2.511 249 G HA2 0.701 4.660 3.960 -0.001 0.000 0.318 249 G HA3 0.701 4.660 3.960 -0.001 0.000 0.318 249 G C -1.327 173.278 174.900 -0.491 0.000 1.210 249 G CA -1.062 43.730 45.100 -0.512 0.000 0.969 249 G HN 0.611 nan 8.290 nan 0.000 0.484 250 F N 0.054 119.590 119.950 -0.689 0.000 2.421 250 F HA 0.621 5.147 4.527 -0.001 0.000 0.337 250 F C 0.947 176.256 175.800 -0.818 0.000 1.105 250 F CA -0.584 56.919 58.000 -0.828 0.000 1.049 250 F CB 2.463 40.693 39.000 -1.283 0.000 1.139 250 F HN 0.640 nan 8.300 nan 0.000 0.479 251 G N 3.017 111.761 108.800 -0.094 0.000 2.680 251 G HA2 0.572 4.531 3.960 -0.001 0.000 0.290 251 G HA3 0.572 4.531 3.960 -0.001 0.000 0.290 251 G C -1.391 173.803 174.900 0.490 0.000 1.355 251 G CA -0.795 44.438 45.100 0.223 0.000 0.903 251 G HN 0.316 nan 8.290 nan 0.000 0.474 252 I N 1.035 121.880 120.570 0.458 0.000 2.474 252 I HA 0.384 4.554 4.170 -0.001 0.000 0.287 252 I C 1.065 177.298 176.117 0.194 0.000 1.048 252 I CA -0.218 61.250 61.300 0.280 0.000 1.383 252 I CB 0.754 38.859 38.000 0.174 0.000 1.412 252 I HN 0.484 nan 8.210 nan 0.000 0.531 253 G N 6.633 115.463 108.800 0.051 0.000 2.379 253 G HA2 0.724 4.684 3.960 -0.001 0.000 0.327 253 G HA3 0.724 4.684 3.960 -0.001 0.000 0.327 253 G C -0.684 174.145 174.900 -0.118 0.000 1.145 253 G CA -0.528 44.477 45.100 -0.159 0.000 0.905 253 G HN 0.506 nan 8.290 nan 0.000 0.466 254 M N 0.654 120.170 119.600 -0.139 0.000 2.618 254 M HA 0.450 4.929 4.480 -0.001 0.000 0.281 254 M C 0.081 176.339 176.300 -0.070 0.000 1.267 254 M CA -0.820 54.465 55.300 -0.024 0.000 0.845 254 M CB 2.798 35.457 32.600 0.097 0.000 1.732 254 M HN 0.375 nan 8.290 nan 0.000 0.461 255 R N 0.973 121.465 120.500 -0.013 0.000 2.679 255 R HA 0.282 4.621 4.340 -0.001 0.000 0.269 255 R C -0.403 175.867 176.300 -0.050 0.000 1.076 255 R CA -0.255 55.818 56.100 -0.044 0.000 1.160 255 R CB 0.526 30.817 30.300 -0.016 0.000 1.054 255 R HN 0.502 nan 8.270 nan 0.000 0.507 256 K N 1.738 122.103 120.400 -0.058 0.000 2.414 256 K HA -0.088 4.232 4.320 -0.001 0.000 0.272 256 K C -0.272 176.295 176.600 -0.054 0.000 0.993 256 K CA 0.362 56.618 56.287 -0.051 0.000 0.964 256 K CB 0.310 32.781 32.500 -0.048 0.000 0.925 256 K HN 0.640 nan 8.250 nan 0.000 0.487 257 D N 0.247 120.616 120.400 -0.052 0.000 2.870 257 D HA -0.162 4.478 4.640 -0.001 0.000 0.228 257 D C -0.254 175.978 176.300 -0.113 0.000 1.147 257 D CA 0.908 54.866 54.000 -0.069 0.000 0.757 257 D CB -1.160 39.601 40.800 -0.064 0.000 1.091 257 D HN 0.464 nan 8.370 nan 0.000 0.429 258 S N -0.739 114.892 115.700 -0.114 0.000 2.592 258 S HA 0.537 5.006 4.470 -0.001 0.000 0.271 258 S C -0.430 174.002 174.600 -0.280 0.000 1.326 258 S CA 0.068 58.139 58.200 -0.214 0.000 1.024 258 S CB 1.811 64.970 63.200 -0.070 0.000 0.921 258 S HN 0.139 nan 8.310 nan 0.000 0.527 259 P HA 0.210 nan 4.420 nan 0.000 0.255 259 P C 0.893 177.972 177.300 -0.368 0.000 1.248 259 P CA 0.315 63.118 63.100 -0.494 0.000 0.807 259 P CB -0.082 31.256 31.700 -0.605 0.000 1.150 260 W N -1.066 120.218 121.300 -0.027 0.000 3.013 260 W HA 0.166 4.825 4.660 -0.001 0.000 0.280 260 W C 2.355 178.878 176.519 0.007 0.000 1.249 260 W CA 0.780 58.115 57.345 -0.017 0.000 1.577 260 W CB -0.713 28.706 29.460 -0.069 0.000 1.057 260 W HN 0.195 nan 8.180 nan 0.000 0.613 261 K N 1.357 121.865 120.400 0.180 0.000 2.015 261 K HA -0.317 4.003 4.320 -0.001 0.000 0.220 261 K C 2.027 178.700 176.600 0.121 0.000 1.055 261 K CA 3.453 59.819 56.287 0.132 0.000 0.951 261 K CB -1.450 31.095 32.500 0.075 0.000 0.725 261 K HN 0.271 nan 8.250 nan 0.000 0.449 262 Q N 1.229 121.084 119.800 0.092 0.000 2.061 262 Q HA -0.211 4.129 4.340 -0.001 0.000 0.204 262 Q C 2.240 178.300 176.000 0.100 0.000 0.984 262 Q CA 1.987 57.840 55.803 0.083 0.000 0.846 262 Q CB -0.862 27.911 28.738 0.058 0.000 0.902 262 Q HN 0.805 nan 8.270 nan 0.000 0.421 263 N N 0.039 118.812 118.700 0.122 0.000 2.244 263 N HA -0.077 4.662 4.740 -0.001 0.000 0.183 263 N C 1.891 177.480 175.510 0.131 0.000 1.016 263 N CA 1.452 54.579 53.050 0.128 0.000 0.866 263 N CB -0.080 38.505 38.487 0.163 0.000 0.980 263 N HN 0.386 nan 8.380 nan 0.000 0.430 264 V N 0.827 120.834 119.914 0.155 0.000 2.307 264 V HA -0.151 3.969 4.120 -0.001 0.000 0.245 264 V C 2.241 178.408 176.094 0.121 0.000 1.045 264 V CA 1.461 63.843 62.300 0.137 0.000 1.024 264 V CB -0.571 31.341 31.823 0.147 0.000 0.651 264 V HN 0.246 nan 8.190 nan 0.000 0.449 265 S N -0.220 115.556 115.700 0.128 0.000 2.399 265 S HA -0.071 4.398 4.470 -0.001 0.000 0.231 265 S C 1.890 176.559 174.600 0.114 0.000 1.022 265 S CA 1.258 59.536 58.200 0.130 0.000 0.983 265 S CB -0.304 62.970 63.200 0.125 0.000 0.803 265 S HN 0.435 nan 8.310 nan 0.000 0.480 266 L N 0.684 121.963 121.223 0.094 0.000 2.046 266 L HA -0.101 4.238 4.340 -0.001 0.000 0.208 266 L C 2.706 179.613 176.870 0.062 0.000 1.077 266 L CA 1.206 56.092 54.840 0.077 0.000 0.747 266 L CB -0.513 41.584 42.059 0.064 0.000 0.896 266 L HN 0.332 nan 8.230 nan 0.000 0.432 267 S N 0.144 115.874 115.700 0.050 0.000 2.368 267 S HA -0.135 4.334 4.470 -0.001 0.000 0.224 267 S C 1.973 176.578 174.600 0.009 0.000 1.029 267 S CA 1.053 59.255 58.200 0.004 0.000 0.988 267 S CB -0.186 63.004 63.200 -0.017 0.000 0.838 267 S HN 0.293 nan 8.310 nan 0.000 0.462 268 I N 1.240 121.843 120.570 0.056 0.000 2.286 268 I HA -0.157 4.013 4.170 -0.001 0.000 0.248 268 I C 2.353 178.545 176.117 0.124 0.000 1.115 268 I CA 0.883 62.224 61.300 0.068 0.000 1.392 268 I CB -0.375 37.716 38.000 0.153 0.000 1.065 268 I HN 0.350 nan 8.210 nan 0.000 0.418 269 L N 1.839 123.167 121.223 0.174 0.000 1.989 269 L HA -0.244 4.095 4.340 -0.001 0.000 0.211 269 L C 2.788 179.758 176.870 0.167 0.000 1.071 269 L CA 2.877 57.845 54.840 0.213 0.000 0.749 269 L CB -1.149 40.998 42.059 0.147 0.000 0.890 269 L HN 0.165 nan 8.230 nan 0.000 0.431 270 K N -0.951 119.504 120.400 0.093 0.000 2.063 270 K HA -0.142 4.178 4.320 -0.001 0.000 0.208 270 K C 2.168 178.811 176.600 0.071 0.000 1.048 270 K CA 2.027 58.351 56.287 0.063 0.000 0.928 270 K CB -1.622 30.885 32.500 0.012 0.000 0.713 270 K HN 0.600 nan 8.250 nan 0.000 0.442 271 S N -0.037 115.689 115.700 0.044 0.000 2.399 271 S HA -0.109 4.361 4.470 -0.001 0.000 0.231 271 S C 1.895 176.569 174.600 0.123 0.000 1.022 271 S CA 0.741 58.994 58.200 0.088 0.000 0.983 271 S CB -0.311 62.940 63.200 0.085 0.000 0.803 271 S HN 0.684 nan 8.310 nan 0.000 0.480 272 H N 1.151 120.325 119.070 0.172 0.000 2.470 272 H HA 0.122 4.677 4.556 -0.001 0.000 0.289 272 H C 1.913 177.324 175.328 0.139 0.000 1.033 272 H CA 0.929 57.081 56.048 0.173 0.000 1.331 272 H CB 0.068 29.939 29.762 0.182 0.000 1.414 272 H HN 0.562 nan 8.280 nan 0.000 0.545 273 E N 0.703 121.041 120.200 0.231 0.000 2.122 273 E HA -0.090 4.260 4.350 -0.001 0.000 0.190 273 E C 1.264 177.937 176.600 0.122 0.000 0.977 273 E CA 0.878 57.370 56.400 0.153 0.000 0.820 273 E CB 0.098 29.868 29.700 0.116 0.000 0.770 273 E HN 0.483 nan 8.360 nan 0.000 0.462 274 N N -0.624 118.150 118.700 0.123 0.000 2.230 274 N HA 0.079 4.818 4.740 -0.001 0.000 0.202 274 N C 1.001 176.583 175.510 0.120 0.000 1.119 274 N CA 0.693 53.806 53.050 0.105 0.000 0.851 274 N CB 1.017 39.554 38.487 0.084 0.000 0.990 274 N HN 0.159 nan 8.380 nan 0.000 0.497 275 G N -0.168 108.715 108.800 0.139 0.000 2.195 275 G HA2 -0.361 3.598 3.960 -0.001 0.000 0.246 275 G HA3 -0.361 3.598 3.960 -0.001 0.000 0.246 275 G C 0.468 175.441 174.900 0.122 0.000 0.984 275 G CA 0.213 45.385 45.100 0.119 0.000 0.633 275 G HN 0.331 nan 8.290 nan 0.000 0.525 276 F N 1.338 121.294 119.950 0.010 0.000 2.102 276 F HA 0.037 4.564 4.527 -0.001 0.000 0.298 276 F C 2.705 178.481 175.800 -0.040 0.000 1.105 276 F CA 2.588 60.572 58.000 -0.027 0.000 1.239 276 F CB -0.122 38.848 39.000 -0.051 0.000 0.991 276 F HN 0.170 nan 8.300 nan 0.000 0.474 277 M N -0.063 119.554 119.600 0.029 0.000 2.117 277 M HA -0.184 4.296 4.480 -0.001 0.000 0.262 277 M C 2.171 178.480 176.300 0.015 0.000 1.065 277 M CA 1.591 56.874 55.300 -0.029 0.000 1.114 277 M CB -1.349 31.310 32.600 0.098 0.000 1.361 277 M HN 0.196 nan 8.290 nan 0.000 0.408 278 E N 0.988 121.230 120.200 0.070 0.000 2.077 278 E HA -0.181 4.169 4.350 -0.001 0.000 0.193 278 E C 1.505 178.115 176.600 0.017 0.000 0.989 278 E CA 1.524 57.977 56.400 0.088 0.000 0.800 278 E CB -0.092 29.665 29.700 0.094 0.000 0.746 278 E HN 0.373 nan 8.360 nan 0.000 0.452 279 D N -0.123 120.229 120.400 -0.080 0.000 2.178 279 D HA -0.132 4.507 4.640 -0.001 0.000 0.201 279 D C 2.022 178.207 176.300 -0.191 0.000 0.980 279 D CA 0.729 54.647 54.000 -0.136 0.000 0.842 279 D CB -0.105 40.587 40.800 -0.179 0.000 0.948 279 D HN 0.284 nan 8.370 nan 0.000 0.472 280 L N 0.933 121.970 121.223 -0.310 0.000 2.083 280 L HA -0.165 4.174 4.340 -0.001 0.000 0.209 280 L C 1.997 178.942 176.870 0.125 0.000 1.083 280 L CA 0.955 55.631 54.840 -0.272 0.000 0.752 280 L CB -0.257 41.279 42.059 -0.871 0.000 0.899 280 L HN -0.085 nan 8.230 nan 0.000 0.433 281 D N 0.311 120.841 120.400 0.217 0.000 2.117 281 D HA -0.150 4.490 4.640 -0.001 0.000 0.198 281 D C 2.104 178.538 176.300 0.223 0.000 0.982 281 D CA 1.162 55.354 54.000 0.321 0.000 0.828 281 D CB 0.007 40.976 40.800 0.282 0.000 0.967 281 D HN 0.301 nan 8.370 nan 0.000 0.464 282 K N -0.088 120.378 120.400 0.111 0.000 2.365 282 K HA -0.002 4.317 4.320 -0.001 0.000 0.199 282 K C 1.813 178.407 176.600 -0.010 0.000 1.045 282 K CA 0.734 57.072 56.287 0.083 0.000 0.962 282 K CB 0.208 32.726 32.500 0.030 0.000 0.759 282 K HN 0.041 nan 8.250 nan 0.000 0.469 283 T N -0.778 113.679 114.554 -0.161 0.000 2.983 283 T HA -0.023 4.326 4.350 -0.001 0.000 0.250 283 T C 1.003 175.225 174.700 -0.797 0.000 1.037 283 T CA 0.703 62.466 62.100 -0.561 0.000 1.142 283 T CB -0.016 68.409 68.868 -0.737 0.000 0.876 283 T HN 0.370 nan 8.240 nan 0.000 0.455 284 W N 0.100 121.388 121.300 -0.020 0.000 2.975 284 W HA 0.385 5.044 4.660 -0.001 0.000 0.316 284 W C 1.632 178.315 176.519 0.274 0.000 1.131 284 W CA -0.326 57.060 57.345 0.069 0.000 1.624 284 W CB 0.414 29.910 29.460 0.059 0.000 1.038 284 W HN -0.041 nan 8.180 nan 0.000 0.571 285 V N -0.331 119.911 119.914 0.547 0.000 2.950 285 V HA 0.223 4.342 4.120 -0.001 0.000 0.231 285 V C 0.614 176.998 176.094 0.484 0.000 1.205 285 V CA 0.313 62.901 62.300 0.479 0.000 1.239 285 V CB -0.020 31.974 31.823 0.285 0.000 1.050 285 V HN -0.230 nan 8.190 nan 0.000 0.498 286 R N 0.553 121.281 120.500 0.381 0.000 2.312 286 R HA 0.439 4.779 4.340 -0.001 0.000 0.310 286 R C -0.522 175.928 176.300 0.252 0.000 1.064 286 R CA -0.120 56.105 56.100 0.207 0.000 0.983 286 R CB 0.645 31.038 30.300 0.155 0.000 1.139 286 R HN 0.731 nan 8.270 nan 0.000 0.536 287 Y N -0.522 119.837 120.300 0.098 0.000 2.673 287 Y HA 0.185 4.734 4.550 -0.001 0.000 0.289 287 Y C -0.237 175.687 175.900 0.039 0.000 0.975 287 Y CA -0.685 57.445 58.100 0.050 0.000 1.163 287 Y CB 0.587 39.061 38.460 0.024 0.000 1.425 287 Y HN 0.383 nan 8.280 nan 0.000 0.588 288 Q N -0.437 119.192 119.800 -0.285 0.000 2.630 288 Q HA 0.431 4.771 4.340 -0.001 0.000 0.295 288 Q C -1.344 174.551 176.000 -0.175 0.000 0.944 288 Q CA -1.110 54.602 55.803 -0.152 0.000 0.766 288 Q CB 1.907 30.596 28.738 -0.081 0.000 1.471 288 Q HN -0.028 nan 8.270 nan 0.000 0.416 289 E N 0.649 120.792 120.200 -0.095 0.000 2.342 289 E HA 0.257 4.606 4.350 -0.001 0.000 0.257 289 E C 0.144 176.684 176.600 -0.099 0.000 1.150 289 E CA -0.285 56.064 56.400 -0.085 0.000 0.926 289 E CB 0.788 30.461 29.700 -0.045 0.000 1.074 289 E HN 0.814 nan 8.360 nan 0.000 0.449 290 c N 0.663 119.210 118.600 -0.089 0.000 2.679 290 c HA 0.313 4.883 4.570 -0.001 0.000 0.417 290 c C 0.710 174.770 174.090 -0.050 0.000 1.302 290 c CA -0.106 56.171 56.329 -0.086 0.000 1.973 290 c CB -0.324 42.143 42.510 -0.070 0.000 2.715 290 c HN 0.857 nan 8.230 nan 0.000 0.628 291 D N 0.446 120.822 120.400 -0.039 0.000 2.738 291 D HA 0.046 4.685 4.640 -0.001 0.000 0.345 291 D C -0.042 176.262 176.300 0.007 0.000 1.465 291 D CA -0.158 53.836 54.000 -0.009 0.000 0.935 291 D CB -0.708 40.094 40.800 0.004 0.000 1.543 291 D HN 0.576 nan 8.370 nan 0.000 0.399 292 S N 0.000 115.699 115.700 -0.002 0.000 2.498 292 S HA 0.000 4.470 4.470 -0.001 0.000 0.327 292 S CA 0.000 58.212 58.200 0.021 0.000 1.107 292 S CB 0.000 63.223 63.200 0.039 0.000 0.593 292 S HN 0.000 nan 8.310 nan 0.000 0.517