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 3p8p_1_A DATA FIRST_RESID 8 DATA SEQUENCE AAFGRATHAV VRALPESLGQ HALRSAKGEE VDVARAERQH QLYVGVLGSK DATA SEQUENCE LGLQVVELPA DESLPDCVFV EDVAVVCEET ALITRPGAPS RRKEVDMMKE DATA SEQUENCE ALEKLQLNIV EMKDENATLD GGDVLFTGRE FFVGLSKRTN QRGAEILADT DATA SEQUENCE FKDYAVSTVP VADGLHLKSF CSMAGPNLIA IGSSESAQKA LKIMQQMSDH DATA SEQUENCE RYDKLTVPDD IAANCIYLNI PNKGHVLLHR TPEEYPESAK VYEKLKDHML DATA SEQUENCE IPVSMSELEK VDGLLTSCSV LINKK 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 8 A HA 0.000 nan 4.320 nan 0.000 0.244 8 A C 0.000 177.608 177.584 0.040 0.000 1.274 8 A CA 0.000 52.050 52.037 0.022 0.000 0.836 8 A CB 0.000 19.015 19.000 0.026 0.000 0.831 9 A N 1.001 123.844 122.820 0.038 0.000 2.378 9 A HA 0.867 -9.532 4.320 -24.532 0.000 0.293 9 A C 0.003 177.638 177.584 0.086 0.000 1.250 9 A CA -0.595 51.491 52.037 0.081 0.000 0.915 9 A CB 0.143 19.201 19.000 0.096 0.000 1.402 9 A HN 1.710 nan 8.150 nan 0.000 0.502 10 F N 0.480 120.453 119.950 0.039 0.000 2.608 10 F HA 0.400 -9.882 4.527 -24.683 0.000 0.380 10 F C 1.368 177.247 175.800 0.132 0.000 1.083 10 F CA 1.295 59.319 58.000 0.039 0.000 1.266 10 F CB 0.037 39.022 39.000 -0.025 0.000 1.076 10 F HN 1.259 nan 8.300 nan 0.000 0.574 11 G N 3.861 112.009 108.800 -1.086 0.000 2.176 11 G HA2 -0.318 -11.077 3.960 -24.532 0.000 0.253 11 G HA3 -0.318 -11.077 3.960 -24.532 0.000 0.253 11 G C 0.270 174.893 174.900 -0.462 0.000 0.979 11 G CA 0.082 44.678 45.100 -0.840 0.000 0.641 11 G HN 0.885 nan 8.290 nan 0.000 0.530 12 R N 1.104 121.430 120.500 -0.289 0.000 2.438 12 R HA 0.725 -9.654 4.340 -24.532 0.000 0.287 12 R C 0.253 176.471 176.300 -0.137 0.000 1.077 12 R CA 0.854 56.843 56.100 -0.184 0.000 1.034 12 R CB 0.525 30.768 30.300 -0.095 0.000 0.993 12 R HN 1.198 nan 8.270 nan 0.000 0.459 13 A N 2.009 124.760 122.820 -0.115 0.000 2.594 13 A HA 0.526 -9.873 4.320 -24.532 0.000 0.291 13 A C 0.017 177.587 177.584 -0.023 0.000 1.105 13 A CA -0.056 51.947 52.037 -0.058 0.000 0.694 13 A CB 1.575 20.530 19.000 -0.074 0.000 1.291 13 A HN 0.856 nan 8.150 nan 0.000 0.410 14 T N -2.592 112.001 114.554 0.065 0.000 2.980 14 T HA 0.375 -9.994 4.350 -24.532 0.000 0.252 14 T C 0.234 174.928 174.700 -0.009 0.000 0.962 14 T CA 0.604 62.752 62.100 0.078 0.000 0.932 14 T CB -0.215 68.792 68.868 0.233 0.000 1.188 14 T HN 0.672 nan 8.240 nan 0.000 0.500 15 H N 0.798 119.843 119.070 -0.042 0.000 2.865 15 H HA 0.879 -9.285 4.556 -24.533 0.000 0.372 15 H C -0.842 174.466 175.328 -0.034 0.000 1.173 15 H CA -0.596 55.432 56.048 -0.033 0.000 1.147 15 H CB 1.955 31.706 29.762 -0.018 0.000 1.805 15 H HN 0.472 nan 8.280 nan 0.000 0.553 16 A N 1.212 124.086 122.820 0.090 0.000 2.488 16 A HA 0.605 -9.794 4.320 -24.532 0.000 0.298 16 A C -1.418 176.206 177.584 0.067 0.000 1.044 16 A CA -0.623 51.443 52.037 0.049 0.000 0.693 16 A CB 1.144 20.136 19.000 -0.013 0.000 1.272 16 A HN 0.410 nan 8.150 nan 0.000 0.402 17 V N 2.809 122.769 119.914 0.075 0.000 2.394 17 V HA 0.641 -9.958 4.120 -24.532 0.000 0.282 17 V C 0.325 176.476 176.094 0.096 0.000 1.031 17 V CA -0.238 62.108 62.300 0.077 0.000 0.881 17 V CB 1.038 32.901 31.823 0.068 0.000 0.982 17 V HN 1.213 nan 8.190 nan 0.000 0.451 18 V N 2.941 122.915 119.914 0.100 0.000 3.155 18 V HA 0.876 -9.723 4.120 -24.532 0.000 0.313 18 V C -0.664 175.499 176.094 0.115 0.000 1.162 18 V CA -1.159 61.229 62.300 0.146 0.000 1.048 18 V CB 2.275 34.203 31.823 0.175 0.000 1.092 18 V HN 0.896 nan 8.190 nan 0.000 0.447 19 R N 0.736 121.312 120.500 0.126 0.000 2.535 19 R HA 0.730 -9.649 4.340 -24.532 0.000 0.274 19 R C -0.471 175.786 176.300 -0.073 0.000 1.090 19 R CA 0.082 56.196 56.100 0.024 0.000 0.930 19 R CB 1.859 32.146 30.300 -0.023 0.000 1.223 19 R HN 1.578 nan 8.270 nan 0.000 0.441 20 A N 4.263 127.032 122.820 -0.086 0.000 2.531 20 A HA 0.264 -10.135 4.320 -24.532 0.000 0.236 20 A C 0.075 177.482 177.584 -0.295 0.000 1.062 20 A CA -0.231 51.689 52.037 -0.196 0.000 0.760 20 A CB -0.181 18.762 19.000 -0.095 0.000 0.995 20 A HN 0.648 nan 8.150 nan 0.000 0.501 21 L N 2.249 123.214 121.223 -0.429 0.000 2.349 21 L HA 0.649 -9.730 4.340 -24.532 0.000 0.275 21 L C -2.200 174.541 176.870 -0.215 0.000 1.115 21 L CA -1.609 53.008 54.840 -0.371 0.000 0.820 21 L CB 0.262 42.065 42.059 -0.428 0.000 1.135 21 L HN 0.416 nan 8.230 nan 0.000 0.445 22 P HA 0.119 nan 4.420 nan 0.000 0.276 22 P C -0.065 177.195 177.300 -0.067 0.000 1.244 22 P CA -0.383 62.659 63.100 -0.096 0.000 0.801 22 P CB 1.351 33.006 31.700 -0.074 0.000 1.006 23 E N 0.828 121.005 120.200 -0.037 0.000 2.153 23 E HA -0.162 -10.531 4.350 -24.532 0.000 0.194 23 E C 1.804 178.414 176.600 0.017 0.000 0.988 23 E CA 1.607 57.998 56.400 -0.015 0.000 0.811 23 E CB -0.150 29.546 29.700 -0.006 0.000 0.746 23 E HN 0.509 nan 8.360 nan 0.000 0.466 24 S N 0.383 116.109 115.700 0.044 0.000 2.469 24 S HA -0.146 -10.395 4.470 -24.532 0.000 0.238 24 S C 1.976 176.660 174.600 0.140 0.000 0.998 24 S CA 0.596 58.887 58.200 0.153 0.000 0.957 24 S CB -0.340 62.935 63.200 0.125 0.000 0.764 24 S HN 0.420 nan 8.310 nan 0.000 0.514 25 L N 1.721 122.968 121.223 0.039 0.000 2.079 25 L HA 0.034 -10.345 4.340 -24.532 0.000 0.210 25 L C 2.504 179.380 176.870 0.010 0.000 1.081 25 L CA 1.567 56.419 54.840 0.020 0.000 0.752 25 L CB -1.230 40.802 42.059 -0.045 0.000 0.896 25 L HN 0.443 nan 8.230 nan 0.000 0.433 26 G N -0.851 107.944 108.800 -0.009 0.000 2.505 26 G HA2 -0.314 -11.072 3.960 -24.532 0.000 0.220 26 G HA3 -0.314 -11.072 3.960 -24.532 0.000 0.220 26 G C 1.398 176.248 174.900 -0.084 0.000 1.145 26 G CA 1.192 46.272 45.100 -0.032 0.000 0.761 26 G HN 0.595 nan 8.290 nan 0.000 0.571 27 Q N -1.625 118.064 119.800 -0.185 0.000 2.164 27 Q HA 0.143 -10.236 4.340 -24.532 0.000 0.226 27 Q C 0.994 176.643 176.000 -0.584 0.000 0.813 27 Q CA -0.083 55.486 55.803 -0.390 0.000 0.978 27 Q CB 0.725 29.148 28.738 -0.525 0.000 1.149 27 Q HN 0.624 nan 8.270 nan 0.000 0.489 28 H N -1.107 117.971 119.070 0.013 0.000 3.170 28 H HA 0.322 -9.842 4.556 -24.532 0.000 0.264 28 H C 0.367 175.712 175.328 0.028 0.000 1.113 28 H CA 0.061 56.119 56.048 0.017 0.000 1.194 28 H CB 0.783 30.550 29.762 0.008 0.000 1.553 28 H HN 0.043 nan 8.280 nan 0.000 0.538 29 A N 2.666 125.551 122.820 0.108 0.000 2.520 29 A HA 0.219 -10.179 4.320 -24.532 0.000 0.245 29 A C 0.656 178.301 177.584 0.102 0.000 1.072 29 A CA -0.262 51.845 52.037 0.117 0.000 0.761 29 A CB -0.160 18.920 19.000 0.133 0.000 1.004 29 A HN 0.291 nan 8.150 nan 0.000 0.499 30 L N 3.126 124.414 121.223 0.107 0.000 2.490 30 L HA 0.277 -10.102 4.340 -24.532 0.000 0.274 30 L C 0.943 177.854 176.870 0.068 0.000 1.201 30 L CA 0.485 55.374 54.840 0.082 0.000 0.869 30 L CB -0.064 42.044 42.059 0.083 0.000 1.123 30 L HN 0.910 nan 8.230 nan 0.000 0.484 31 R N 0.655 121.184 120.500 0.048 0.000 2.548 31 R HA 0.331 -10.048 4.340 -24.532 0.000 0.280 31 R C 0.284 176.602 176.300 0.030 0.000 1.061 31 R CA -0.364 55.755 56.100 0.032 0.000 0.915 31 R CB 1.453 31.770 30.300 0.028 0.000 1.210 31 R HN 0.621 nan 8.270 nan 0.000 0.442 32 S N 2.237 117.954 115.700 0.028 0.000 2.345 32 S HA -0.032 -10.281 4.470 -24.532 0.000 0.220 32 S C 1.051 175.666 174.600 0.026 0.000 1.031 32 S CA 0.747 58.965 58.200 0.031 0.000 0.996 32 S CB -0.120 63.103 63.200 0.038 0.000 0.882 32 S HN 0.799 nan 8.310 nan 0.000 0.445 33 A N 1.203 124.037 122.820 0.023 0.000 2.312 33 A HA 0.729 -9.670 4.320 -24.532 0.000 0.328 33 A C -0.045 177.549 177.584 0.017 0.000 1.158 33 A CA -0.397 51.653 52.037 0.021 0.000 0.821 33 A CB 0.788 19.802 19.000 0.024 0.000 1.170 33 A HN 0.718 nan 8.150 nan 0.000 0.490 34 K N 1.187 121.596 120.400 0.014 0.000 2.273 34 K HA 0.561 -9.838 4.320 -24.532 0.000 0.287 34 K C 0.431 177.037 176.600 0.009 0.000 1.089 34 K CA 0.092 56.385 56.287 0.010 0.000 0.909 34 K CB 0.438 32.943 32.500 0.008 0.000 1.123 34 K HN 1.529 nan 8.250 nan 0.000 0.473 35 G N 0.681 109.487 108.800 0.009 0.000 3.008 35 G HA2 0.504 -10.255 3.960 -24.532 0.000 0.181 35 G HA3 0.504 -10.255 3.960 -24.532 0.000 0.181 35 G C -0.172 174.730 174.900 0.004 0.000 1.309 35 G CA -0.218 44.887 45.100 0.008 0.000 1.009 35 G HN 0.840 nan 8.290 nan 0.000 0.584 36 E N -0.077 120.125 120.200 0.003 0.000 2.345 36 E HA 0.246 -10.123 4.350 -24.532 0.000 0.259 36 E C -0.259 176.339 176.600 -0.002 0.000 1.117 36 E CA -0.465 55.935 56.400 -0.000 0.000 0.913 36 E CB 1.251 30.951 29.700 -0.001 0.000 1.057 36 E HN 0.436 nan 8.360 nan 0.000 0.432 37 E N 0.889 121.085 120.200 -0.006 0.000 2.442 37 E HA 0.001 -10.368 4.350 -24.532 0.000 0.262 37 E C -0.779 175.817 176.600 -0.006 0.000 1.004 37 E CA -0.341 56.053 56.400 -0.010 0.000 0.928 37 E CB 0.778 30.470 29.700 -0.013 0.000 0.937 37 E HN 0.330 nan 8.360 nan 0.000 0.446 38 V N 5.058 124.968 119.914 -0.007 0.000 2.455 38 V HA -0.013 -10.612 4.120 -24.532 0.000 0.273 38 V C 0.298 176.390 176.094 -0.003 0.000 1.045 38 V CA -0.108 62.192 62.300 0.000 0.000 0.976 38 V CB 1.163 32.989 31.823 0.004 0.000 0.993 38 V HN 0.677 nan 8.190 nan 0.000 0.475 39 D N 4.757 125.157 120.400 0.001 0.000 2.453 39 D HA 0.134 -9.945 4.640 -24.532 0.000 0.223 39 D C 1.072 177.373 176.300 0.000 0.000 1.183 39 D CA -0.093 53.906 54.000 -0.001 0.000 0.933 39 D CB 1.568 42.369 40.800 0.001 0.000 1.038 39 D HN 0.304 nan 8.370 nan 0.000 0.513 40 V N 4.062 123.973 119.914 -0.005 0.000 2.453 40 V HA -0.309 -10.908 4.120 -24.532 0.000 0.252 40 V C 2.499 178.588 176.094 -0.008 0.000 1.068 40 V CA 2.160 64.453 62.300 -0.010 0.000 1.070 40 V CB -0.690 31.123 31.823 -0.016 0.000 0.664 40 V HN 0.639 nan 8.190 nan 0.000 0.461 41 A N -0.072 122.746 122.820 -0.004 0.000 1.877 41 A HA -0.253 -10.652 4.320 -24.532 0.000 0.216 41 A C 2.442 180.030 177.584 0.007 0.000 1.186 41 A CA 2.007 54.044 52.037 0.000 0.000 0.620 41 A CB -0.572 18.428 19.000 0.001 0.000 0.822 41 A HN 0.469 nan 8.150 nan 0.000 0.443 42 R N -0.472 120.034 120.500 0.009 0.000 2.120 42 R HA -0.092 -10.471 4.340 -24.532 0.000 0.234 42 R C 2.259 178.574 176.300 0.026 0.000 1.123 42 R CA 1.256 57.365 56.100 0.016 0.000 0.975 42 R CB -0.359 29.948 30.300 0.013 0.000 0.866 42 R HN 0.468 nan 8.270 nan 0.000 0.446 43 A N 0.590 123.423 122.820 0.022 0.000 1.933 43 A HA -0.210 -10.609 4.320 -24.532 0.000 0.218 43 A C 1.937 179.548 177.584 0.044 0.000 1.175 43 A CA 1.713 53.767 52.037 0.030 0.000 0.628 43 A CB -0.409 18.596 19.000 0.008 0.000 0.814 43 A HN 0.415 nan 8.150 nan 0.000 0.444 44 E N -0.146 120.069 120.200 0.025 0.000 2.028 44 E HA -0.190 -10.559 4.350 -24.532 0.000 0.191 44 E C 2.168 178.815 176.600 0.077 0.000 0.988 44 E CA 1.533 57.956 56.400 0.040 0.000 0.799 44 E CB -0.210 29.498 29.700 0.014 0.000 0.755 44 E HN 0.450 nan 8.360 nan 0.000 0.447 45 R N 0.457 120.988 120.500 0.051 0.000 2.096 45 R HA -0.168 -10.546 4.340 -24.532 0.000 0.240 45 R C 2.315 178.652 176.300 0.061 0.000 1.139 45 R CA 2.219 58.347 56.100 0.047 0.000 0.952 45 R CB -0.345 29.972 30.300 0.029 0.000 0.854 45 R HN 0.315 nan 8.270 nan 0.000 0.436 46 Q N -1.236 118.604 119.800 0.068 0.000 2.046 46 Q HA -0.210 -10.589 4.340 -24.532 0.000 0.200 46 Q C 2.105 178.169 176.000 0.108 0.000 0.975 46 Q CA 1.548 57.396 55.803 0.074 0.000 0.836 46 Q CB -0.417 28.360 28.738 0.064 0.000 0.896 46 Q HN 0.589 nan 8.270 nan 0.000 0.428 47 H N 0.968 120.053 119.070 0.024 0.000 2.387 47 H HA -0.084 -10.247 4.556 -24.532 0.000 0.299 47 H C 1.962 177.346 175.328 0.093 0.000 1.090 47 H CA 1.238 57.306 56.048 0.033 0.000 1.332 47 H CB 0.462 30.207 29.762 -0.028 0.000 1.386 47 H HN 0.295 nan 8.280 nan 0.000 0.516 48 Q N 0.451 120.336 119.800 0.140 0.000 2.030 48 Q HA -0.144 -10.523 4.340 -24.532 0.000 0.204 48 Q C 2.809 178.825 176.000 0.028 0.000 0.986 48 Q CA 1.308 57.160 55.803 0.082 0.000 0.843 48 Q CB -0.235 28.545 28.738 0.069 0.000 0.904 48 Q HN 0.500 nan 8.270 nan 0.000 0.420 49 L N -0.401 120.843 121.223 0.036 0.000 2.042 49 L HA -0.233 -10.611 4.340 -24.532 0.000 0.210 49 L C 2.494 179.368 176.870 0.006 0.000 1.076 49 L CA 1.467 56.316 54.840 0.015 0.000 0.749 49 L CB -0.794 41.278 42.059 0.022 0.000 0.893 49 L HN 0.209 nan 8.230 nan 0.000 0.432 50 Y N 0.684 120.910 120.300 -0.123 0.000 2.097 50 Y HA -0.270 -10.441 4.550 -24.536 0.000 0.282 50 Y C 2.467 178.261 175.900 -0.177 0.000 1.152 50 Y CA 1.939 59.943 58.100 -0.159 0.000 1.136 50 Y CB -0.294 38.034 38.460 -0.220 0.000 0.975 50 Y HN -0.168 nan 8.280 nan 0.000 0.498 51 V N 0.068 119.924 119.914 -0.095 0.000 2.427 51 V HA -0.229 -10.828 4.120 -24.532 0.000 0.248 51 V C 2.594 178.607 176.094 -0.135 0.000 1.051 51 V CA 1.739 63.955 62.300 -0.141 0.000 1.048 51 V CB -1.498 30.283 31.823 -0.069 0.000 0.666 51 V HN 0.657 nan 8.190 nan 0.000 0.456 52 G N -0.062 108.682 108.800 -0.094 0.000 2.440 52 G HA2 -0.223 -10.982 3.960 -24.532 0.000 0.218 52 G HA3 -0.223 -10.982 3.960 -24.532 0.000 0.218 52 G C 1.671 176.505 174.900 -0.109 0.000 1.154 52 G CA 1.325 46.378 45.100 -0.079 0.000 0.767 52 G HN 0.387 nan 8.290 nan 0.000 0.552 53 V N 0.924 120.749 119.914 -0.147 0.000 2.295 53 V HA -0.125 -10.724 4.120 -24.532 0.000 0.246 53 V C 2.939 178.917 176.094 -0.194 0.000 1.049 53 V CA 1.585 63.785 62.300 -0.166 0.000 1.024 53 V CB -0.443 31.259 31.823 -0.201 0.000 0.648 53 V HN 0.356 nan 8.190 nan 0.000 0.447 54 L N -0.083 120.982 121.223 -0.263 0.000 2.017 54 L HA -0.058 -10.437 4.340 -24.532 0.000 0.208 54 L C 2.431 179.203 176.870 -0.163 0.000 1.073 54 L CA 1.888 56.586 54.840 -0.238 0.000 0.745 54 L CB -1.053 40.833 42.059 -0.289 0.000 0.894 54 L HN 0.470 nan 8.230 nan 0.000 0.432 55 G N -1.303 107.414 108.800 -0.138 0.000 2.664 55 G HA2 -0.108 -10.867 3.960 -24.532 0.000 0.216 55 G HA3 -0.108 -10.867 3.960 -24.532 0.000 0.216 55 G C 1.599 176.443 174.900 -0.092 0.000 1.243 55 G CA 0.543 45.578 45.100 -0.108 0.000 0.859 55 G HN 0.244 nan 8.290 nan 0.000 0.574 56 S N 0.468 116.121 115.700 -0.078 0.000 2.365 56 S HA -0.174 -10.423 4.470 -24.532 0.000 0.225 56 S C 2.143 176.704 174.600 -0.065 0.000 1.039 56 S CA 1.933 60.095 58.200 -0.063 0.000 1.033 56 S CB -0.242 62.927 63.200 -0.051 0.000 0.887 56 S HN 0.468 nan 8.310 nan 0.000 0.447 57 K N 0.545 120.900 120.400 -0.076 0.000 2.137 57 K HA 0.177 -10.222 4.320 -24.532 0.000 0.202 57 K C 1.368 177.921 176.600 -0.078 0.000 1.052 57 K CA 0.649 56.893 56.287 -0.071 0.000 0.961 57 K CB 0.033 32.489 32.500 -0.074 0.000 0.741 57 K HN 0.271 nan 8.250 nan 0.000 0.452 58 L N -0.293 120.872 121.223 -0.098 0.000 2.728 58 L HA 0.281 -10.098 4.340 -24.532 0.000 0.238 58 L C 0.940 177.750 176.870 -0.100 0.000 1.143 58 L CA 0.317 55.096 54.840 -0.102 0.000 0.937 58 L CB 0.659 42.642 42.059 -0.126 0.000 1.225 58 L HN 0.540 nan 8.230 nan 0.000 0.507 59 G N 0.908 109.651 108.800 -0.094 0.000 2.196 59 G HA2 -0.320 -11.079 3.960 -24.532 0.000 0.268 59 G HA3 -0.320 -11.079 3.960 -24.532 0.000 0.268 59 G C 0.444 175.272 174.900 -0.120 0.000 0.975 59 G CA 0.066 45.110 45.100 -0.094 0.000 0.648 59 G HN 0.269 nan 8.290 nan 0.000 0.538 60 L N 0.884 122.028 121.223 -0.131 0.000 2.499 60 L HA 0.129 -10.250 4.340 -24.532 0.000 0.273 60 L C 0.949 177.705 176.870 -0.190 0.000 1.195 60 L CA -0.220 54.526 54.840 -0.156 0.000 0.882 60 L CB 0.546 42.523 42.059 -0.136 0.000 1.133 60 L HN 0.155 nan 8.230 nan 0.000 0.483 61 Q N 3.070 122.680 119.800 -0.316 0.000 2.262 61 Q HA 0.167 -10.212 4.340 -24.532 0.000 0.272 61 Q C -0.683 175.186 176.000 -0.218 0.000 1.076 61 Q CA 0.029 55.618 55.803 -0.356 0.000 0.905 61 Q CB 1.156 29.444 28.738 -0.750 0.000 1.182 61 Q HN 0.327 nan 8.270 nan 0.000 0.390 62 V N 3.785 123.632 119.914 -0.112 0.000 2.427 62 V HA 0.325 -10.274 4.120 -24.532 0.000 0.286 62 V C 0.092 176.186 176.094 -0.000 0.000 1.034 62 V CA -0.722 61.552 62.300 -0.044 0.000 0.893 62 V CB 1.980 33.776 31.823 -0.044 0.000 0.982 62 V HN 0.410 nan 8.190 nan 0.000 0.452 63 V N 3.877 123.813 119.914 0.037 0.000 2.328 63 V HA 0.329 -10.270 4.120 -24.532 0.000 0.278 63 V C 0.144 176.267 176.094 0.048 0.000 1.021 63 V CA -0.464 61.866 62.300 0.050 0.000 0.838 63 V CB 1.421 33.286 31.823 0.071 0.000 0.999 63 V HN 0.957 nan 8.190 nan 0.000 0.447 64 E N 5.349 125.573 120.200 0.041 0.000 2.069 64 E HA 0.335 -10.034 4.350 -24.532 0.000 0.254 64 E C -0.251 176.372 176.600 0.039 0.000 1.088 64 E CA -0.231 56.199 56.400 0.050 0.000 1.017 64 E CB -0.038 29.690 29.700 0.047 0.000 1.226 64 E HN 0.624 nan 8.360 nan 0.000 0.458 65 L N 4.920 126.165 121.223 0.037 0.000 2.559 65 L HA 0.117 -10.262 4.340 -24.532 0.000 0.282 65 L C -1.636 175.237 176.870 0.005 0.000 1.232 65 L CA -1.219 53.632 54.840 0.019 0.000 0.885 65 L CB -0.031 42.038 42.059 0.016 0.000 1.131 65 L HN 0.411 nan 8.230 nan 0.000 0.498 66 P HA 0.119 nan 4.420 nan 0.000 0.275 66 P C -0.794 176.486 177.300 -0.033 0.000 1.228 66 P CA -0.483 62.608 63.100 -0.016 0.000 0.786 66 P CB 1.000 32.693 31.700 -0.012 0.000 0.927 67 A N 2.042 124.832 122.820 -0.049 0.000 2.371 67 A HA 0.278 -10.121 4.320 -24.532 0.000 0.257 67 A C 0.067 177.619 177.584 -0.054 0.000 1.089 67 A CA 0.059 52.054 52.037 -0.071 0.000 0.794 67 A CB -0.249 18.695 19.000 -0.094 0.000 1.029 67 A HN 0.534 nan 8.150 nan 0.000 0.488 68 D N 0.944 121.309 120.400 -0.057 0.000 2.481 68 D HA 0.258 -9.821 4.640 -24.532 0.000 0.246 68 D C 0.755 177.027 176.300 -0.047 0.000 1.109 68 D CA -0.427 53.547 54.000 -0.044 0.000 0.845 68 D CB 0.947 41.725 40.800 -0.036 0.000 1.160 68 D HN 0.432 nan 8.370 nan 0.000 0.534 69 E N 1.523 121.699 120.200 -0.040 0.000 2.118 69 E HA -0.174 -10.543 4.350 -24.532 0.000 0.195 69 E C 1.676 178.252 176.600 -0.040 0.000 0.992 69 E CA 1.220 57.599 56.400 -0.036 0.000 0.804 69 E CB -0.208 29.474 29.700 -0.031 0.000 0.741 69 E HN 0.599 nan 8.360 nan 0.000 0.458 70 S N 0.097 115.771 115.700 -0.042 0.000 2.474 70 S HA -0.057 -10.306 4.470 -24.532 0.000 0.235 70 S C 1.241 175.819 174.600 -0.036 0.000 0.997 70 S CA 0.315 58.487 58.200 -0.048 0.000 0.949 70 S CB -0.193 62.983 63.200 -0.041 0.000 0.766 70 S HN 0.129 nan 8.310 nan 0.000 0.517 71 L N 2.390 123.593 121.223 -0.032 0.000 2.603 71 L HA 0.364 -10.014 4.340 -24.532 0.000 0.242 71 L C -1.785 175.065 176.870 -0.032 0.000 1.169 71 L CA -1.917 52.908 54.840 -0.024 0.000 1.029 71 L CB 0.837 42.880 42.059 -0.027 0.000 1.361 71 L HN 0.061 nan 8.230 nan 0.000 0.439 72 P HA -0.189 nan 4.420 nan 0.000 0.223 72 P C 0.326 177.601 177.300 -0.042 0.000 1.140 72 P CA 1.298 64.396 63.100 -0.003 0.000 0.783 72 P CB 0.412 32.155 31.700 0.071 0.000 0.759 73 D N -1.011 119.374 120.400 -0.025 0.000 2.395 73 D HA 0.022 -10.057 4.640 -24.532 0.000 0.213 73 D C 1.654 177.875 176.300 -0.133 0.000 1.110 73 D CA 0.112 54.093 54.000 -0.032 0.000 0.835 73 D CB -0.223 40.670 40.800 0.156 0.000 0.965 73 D HN 0.294 nan 8.370 nan 0.000 0.505 74 C N -0.559 118.661 119.300 -0.134 0.000 2.401 74 C HA -0.085 -10.344 4.460 -24.532 0.000 0.286 74 C C 2.501 177.379 174.990 -0.188 0.000 1.332 74 C CA -0.120 58.827 59.018 -0.118 0.000 1.795 74 C CB -1.624 26.059 27.740 -0.096 0.000 1.922 74 C HN 0.169 nan 8.230 nan 0.000 0.520 75 V N 0.321 119.998 119.914 -0.395 0.000 2.626 75 V HA 0.069 -10.530 4.120 -24.532 0.000 0.252 75 V C 1.192 177.045 176.094 -0.401 0.000 1.067 75 V CA 1.167 63.164 62.300 -0.504 0.000 1.081 75 V CB -0.583 30.752 31.823 -0.813 0.000 0.686 75 V HN 0.643 nan 8.190 nan 0.000 0.468 76 F N 0.757 120.691 119.950 -0.027 0.000 2.752 76 F HA 0.234 -9.959 4.527 -24.534 0.000 0.332 76 F C 1.604 177.400 175.800 -0.007 0.000 1.188 76 F CA -0.015 57.968 58.000 -0.027 0.000 1.296 76 F CB -0.090 38.880 39.000 -0.050 0.000 1.526 76 F HN 0.117 nan 8.300 nan 0.000 0.576 77 V N -1.485 118.500 119.914 0.118 0.000 2.439 77 V HA -0.336 -10.934 4.120 -24.532 0.000 0.253 77 V C 2.098 178.250 176.094 0.098 0.000 1.074 77 V CA 2.374 64.728 62.300 0.091 0.000 1.076 77 V CB -0.752 31.118 31.823 0.078 0.000 0.664 77 V HN 0.717 nan 8.190 nan 0.000 0.461 78 E N 0.533 120.801 120.200 0.113 0.000 2.267 78 E HA -0.301 -10.670 4.350 -24.532 0.000 0.197 78 E C 1.717 178.363 176.600 0.076 0.000 0.998 78 E CA 1.669 58.124 56.400 0.092 0.000 0.830 78 E CB -0.365 29.387 29.700 0.088 0.000 0.751 78 E HN 0.704 nan 8.360 nan 0.000 0.491 79 D N 0.368 120.814 120.400 0.076 0.000 2.234 79 D HA -0.106 -10.185 4.640 -24.532 0.000 0.205 79 D C 2.003 178.344 176.300 0.068 0.000 0.962 79 D CA 1.274 55.313 54.000 0.066 0.000 0.855 79 D CB 0.467 41.304 40.800 0.062 0.000 0.951 79 D HN 0.330 nan 8.370 nan 0.000 0.500 80 V N -1.878 118.075 119.914 0.065 0.000 3.406 80 V HA 0.474 -10.125 4.120 -24.532 0.000 0.263 80 V C 0.523 176.645 176.094 0.047 0.000 1.172 80 V CA 0.656 62.987 62.300 0.052 0.000 1.140 80 V CB -0.179 31.670 31.823 0.045 0.000 0.784 80 V HN 0.071 nan 8.190 nan 0.000 0.467 81 A N -0.717 122.137 122.820 0.056 0.000 2.604 81 A HA 0.776 -9.623 4.320 -24.532 0.000 0.295 81 A C -1.255 176.371 177.584 0.071 0.000 1.067 81 A CA -0.288 51.783 52.037 0.057 0.000 0.683 81 A CB 2.030 21.061 19.000 0.051 0.000 1.281 81 A HN 0.594 nan 8.150 nan 0.000 0.407 82 V N 1.282 121.248 119.914 0.087 0.000 2.525 82 V HA 0.607 -9.992 4.120 -24.532 0.000 0.299 82 V C -0.510 175.649 176.094 0.110 0.000 1.034 82 V CA -0.655 61.703 62.300 0.096 0.000 0.863 82 V CB 1.407 33.297 31.823 0.111 0.000 0.999 82 V HN 1.198 nan 8.190 nan 0.000 0.423 83 V N 5.638 125.572 119.914 0.033 0.000 2.370 83 V HA 0.607 -9.992 4.120 -24.532 0.000 0.283 83 V C -0.441 175.546 176.094 -0.177 0.000 1.023 83 V CA -0.170 62.130 62.300 -0.001 0.000 0.857 83 V CB 1.281 33.109 31.823 0.008 0.000 0.985 83 V HN 1.072 nan 8.190 nan 0.000 0.443 84 C N 7.061 126.190 119.300 -0.284 0.000 2.321 84 C HA 0.644 -9.615 4.460 -24.532 0.000 0.323 84 C C 0.652 175.514 174.990 -0.215 0.000 1.191 84 C CA 0.241 58.912 59.018 -0.578 0.000 1.455 84 C CB -0.887 26.065 27.740 -1.312 0.000 2.083 84 C HN 1.195 nan 8.230 nan 0.000 0.442 85 E N 2.094 122.219 120.200 -0.125 0.000 3.171 85 E HA -0.309 -10.678 4.350 -24.532 0.000 0.412 85 E C 0.413 177.025 176.600 0.020 0.000 1.516 85 E CA 2.095 58.498 56.400 0.006 0.000 1.196 85 E CB -0.760 28.987 29.700 0.079 0.000 1.522 85 E HN 0.798 nan 8.360 nan 0.000 0.487 86 E N 0.141 120.373 120.200 0.054 0.000 2.476 86 E HA 0.180 -10.189 4.350 -24.532 0.000 0.199 86 E C -0.479 176.163 176.600 0.070 0.000 1.021 86 E CA 0.496 56.925 56.400 0.048 0.000 0.907 86 E CB 0.916 30.645 29.700 0.049 0.000 0.974 86 E HN 0.181 nan 8.360 nan 0.000 0.489 87 T N 0.823 115.456 114.554 0.131 0.000 2.795 87 T HA 0.711 -9.658 4.350 -24.532 0.000 0.282 87 T C -0.250 174.586 174.700 0.227 0.000 0.980 87 T CA -0.680 61.532 62.100 0.188 0.000 1.012 87 T CB 1.615 70.662 68.868 0.299 0.000 0.936 87 T HN 0.062 nan 8.240 nan 0.000 0.457 88 A N 2.959 125.860 122.820 0.136 0.000 2.318 88 A HA 0.746 -9.653 4.320 -24.532 0.000 0.324 88 A C -0.806 176.829 177.584 0.085 0.000 1.170 88 A CA -0.737 51.374 52.037 0.123 0.000 0.810 88 A CB 0.706 19.741 19.000 0.059 0.000 1.198 88 A HN 0.714 nan 8.150 nan 0.000 0.484 89 L N 4.734 126.026 121.223 0.116 0.000 2.295 89 L HA 0.478 -9.901 4.340 -24.532 0.000 0.281 89 L C -0.867 176.015 176.870 0.020 0.000 1.018 89 L CA -0.455 54.391 54.840 0.010 0.000 0.841 89 L CB 0.632 42.672 42.059 -0.032 0.000 1.218 89 L HN 0.546 nan 8.230 nan 0.000 0.424 90 I N 4.245 124.815 120.570 -0.001 0.000 2.471 90 I HA 0.194 -10.355 4.170 -24.532 0.000 0.286 90 I C 1.108 177.224 176.117 -0.002 0.000 1.079 90 I CA 0.093 61.397 61.300 0.007 0.000 1.398 90 I CB 0.859 38.860 38.000 0.001 0.000 1.403 90 I HN 0.732 nan 8.210 nan 0.000 0.530 91 T N 4.405 118.966 114.554 0.012 0.000 2.849 91 T HA 0.468 -9.901 4.350 -24.532 0.000 0.276 91 T C 0.176 174.882 174.700 0.010 0.000 0.971 91 T CA -0.855 61.250 62.100 0.009 0.000 0.949 91 T CB 1.578 70.461 68.868 0.025 0.000 1.093 91 T HN 0.623 nan 8.240 nan 0.000 0.545 92 R N 1.228 121.734 120.500 0.010 0.000 2.352 92 R HA 0.394 -9.985 4.340 -24.532 0.000 0.304 92 R C -2.859 173.455 176.300 0.024 0.000 1.104 92 R CA -2.196 53.911 56.100 0.012 0.000 0.991 92 R CB 0.684 30.986 30.300 0.003 0.000 1.140 92 R HN 0.439 nan 8.270 nan 0.000 0.540 93 P HA -0.049 nan 4.420 nan 0.000 0.264 93 P C 0.599 177.928 177.300 0.048 0.000 1.179 93 P CA 0.454 63.585 63.100 0.052 0.000 0.763 93 P CB 0.865 32.599 31.700 0.056 0.000 0.806 94 G N 2.251 111.088 108.800 0.061 0.000 2.448 94 G HA2 -0.046 -10.805 3.960 -24.532 0.000 0.219 94 G HA3 -0.046 -10.805 3.960 -24.532 0.000 0.219 94 G C 0.491 175.417 174.900 0.044 0.000 1.127 94 G CA 0.643 45.770 45.100 0.045 0.000 0.766 94 G HN 0.741 nan 8.290 nan 0.000 0.552 95 A N 0.244 123.099 122.820 0.058 0.000 2.301 95 A HA 0.662 -9.737 4.320 -24.532 0.000 0.298 95 A C -1.230 176.379 177.584 0.042 0.000 1.185 95 A CA -1.255 50.813 52.037 0.053 0.000 0.830 95 A CB 1.537 20.578 19.000 0.068 0.000 1.112 95 A HN 0.032 nan 8.150 nan 0.000 0.508 96 P HA -0.129 nan 4.420 nan 0.000 0.216 96 P C 1.596 178.910 177.300 0.024 0.000 1.153 96 P CA 1.877 64.991 63.100 0.024 0.000 0.844 96 P CB 0.139 31.851 31.700 0.019 0.000 0.787 97 S N -0.852 114.865 115.700 0.028 0.000 2.584 97 S HA -0.058 -10.307 4.470 -24.532 0.000 0.240 97 S C 1.566 176.183 174.600 0.028 0.000 0.975 97 S CA 0.675 58.890 58.200 0.025 0.000 0.949 97 S CB -0.833 62.385 63.200 0.030 0.000 0.761 97 S HN 0.168 nan 8.310 nan 0.000 0.536 98 R N -0.000 120.521 120.500 0.035 0.000 2.397 98 R HA 0.317 -10.062 4.340 -24.532 0.000 0.241 98 R C 1.712 178.029 176.300 0.030 0.000 0.914 98 R CA -0.430 55.693 56.100 0.039 0.000 1.071 98 R CB 0.074 30.410 30.300 0.060 0.000 1.116 98 R HN 0.220 nan 8.270 nan 0.000 0.524 99 R N 1.450 121.964 120.500 0.023 0.000 2.117 99 R HA -0.127 -10.506 4.340 -24.532 0.000 0.243 99 R C 1.264 177.571 176.300 0.012 0.000 1.143 99 R CA 1.362 57.472 56.100 0.017 0.000 0.968 99 R CB -0.173 30.135 30.300 0.013 0.000 0.863 99 R HN 0.131 nan 8.270 nan 0.000 0.444 100 K N 0.866 121.271 120.400 0.008 0.000 2.555 100 K HA -0.035 -10.434 4.320 -24.532 0.000 0.193 100 K C 1.467 178.069 176.600 0.002 0.000 1.032 100 K CA 0.440 56.728 56.287 0.003 0.000 1.004 100 K CB 0.133 32.632 32.500 -0.002 0.000 0.804 100 K HN 0.326 nan 8.250 nan 0.000 0.496 101 E N 0.105 120.309 120.200 0.008 0.000 2.358 101 E HA -0.088 -10.457 4.350 -24.532 0.000 0.195 101 E C 1.476 178.082 176.600 0.010 0.000 1.010 101 E CA 0.451 56.855 56.400 0.007 0.000 0.856 101 E CB 0.156 29.864 29.700 0.014 0.000 0.795 101 E HN 0.051 nan 8.360 nan 0.000 0.504 102 V N 2.224 122.144 119.914 0.011 0.000 2.490 102 V HA -0.238 -10.837 4.120 -24.532 0.000 0.250 102 V C 1.586 177.684 176.094 0.006 0.000 1.061 102 V CA 1.779 64.085 62.300 0.010 0.000 1.064 102 V CB -0.396 31.432 31.823 0.008 0.000 0.670 102 V HN 0.216 nan 8.190 nan 0.000 0.461 103 D N -0.267 120.135 120.400 0.003 0.000 2.088 103 D HA -0.259 -10.338 4.640 -24.532 0.000 0.191 103 D C 1.993 178.295 176.300 0.002 0.000 0.992 103 D CA 1.780 55.780 54.000 0.001 0.000 0.831 103 D CB -0.365 40.434 40.800 -0.002 0.000 0.973 103 D HN 0.382 nan 8.370 nan 0.000 0.447 104 M N -0.521 119.080 119.600 0.001 0.000 2.374 104 M HA -0.081 -10.319 4.480 -24.532 0.000 0.264 104 M C 1.854 178.159 176.300 0.008 0.000 1.067 104 M CA 0.799 56.100 55.300 0.003 0.000 1.103 104 M CB 0.129 32.729 32.600 -0.001 0.000 1.402 104 M HN -0.051 nan 8.290 nan 0.000 0.444 105 M N 0.692 120.299 119.600 0.010 0.000 2.193 105 M HA 0.037 -10.202 4.480 -24.532 0.000 0.265 105 M C 2.163 178.471 176.300 0.014 0.000 1.071 105 M CA 2.272 57.582 55.300 0.016 0.000 1.140 105 M CB -0.611 32.001 32.600 0.021 0.000 1.369 105 M HN 0.128 nan 8.290 nan 0.000 0.423 106 K N 0.309 120.715 120.400 0.010 0.000 2.148 106 K HA 0.049 -10.350 4.320 -24.532 0.000 0.204 106 K C 1.969 178.572 176.600 0.005 0.000 1.050 106 K CA 1.976 58.266 56.287 0.006 0.000 0.942 106 K CB -2.019 30.482 32.500 0.002 0.000 0.724 106 K HN 0.694 nan 8.250 nan 0.000 0.446 107 E N 0.644 120.847 120.200 0.005 0.000 2.051 107 E HA 0.086 -10.283 4.350 -24.532 0.000 0.192 107 E C 2.508 179.112 176.600 0.006 0.000 0.991 107 E CA 1.853 58.256 56.400 0.004 0.000 0.799 107 E CB -1.009 28.693 29.700 0.004 0.000 0.748 107 E HN 0.842 nan 8.360 nan 0.000 0.449 108 A N 0.375 123.201 122.820 0.010 0.000 1.873 108 A HA 0.080 -10.319 4.320 -24.532 0.000 0.215 108 A C 2.521 180.111 177.584 0.010 0.000 1.186 108 A CA 1.477 53.523 52.037 0.014 0.000 0.616 108 A CB -0.366 18.647 19.000 0.022 0.000 0.823 108 A HN 0.453 nan 8.150 nan 0.000 0.442 109 L N -0.704 120.525 121.223 0.009 0.000 2.131 109 L HA -0.190 -10.569 4.340 -24.532 0.000 0.210 109 L C 2.539 179.406 176.870 -0.005 0.000 1.092 109 L CA 1.408 56.249 54.840 0.002 0.000 0.759 109 L CB -0.673 41.391 42.059 0.009 0.000 0.903 109 L HN 0.490 nan 8.230 nan 0.000 0.435 110 E N 0.754 120.953 120.200 -0.001 0.000 2.051 110 E HA -0.248 -10.617 4.350 -24.532 0.000 0.192 110 E C 2.526 179.123 176.600 -0.006 0.000 0.991 110 E CA 1.734 58.132 56.400 -0.004 0.000 0.799 110 E CB -0.126 29.573 29.700 -0.002 0.000 0.748 110 E HN 0.494 nan 8.360 nan 0.000 0.449 111 K N 0.988 121.386 120.400 -0.003 0.000 2.280 111 K HA -0.075 -10.474 4.320 -24.532 0.000 0.202 111 K C 1.726 178.320 176.600 -0.010 0.000 1.047 111 K CA 1.087 57.373 56.287 -0.001 0.000 0.942 111 K CB -0.723 31.780 32.500 0.006 0.000 0.739 111 K HN 0.098 nan 8.250 nan 0.000 0.457 112 L N -0.126 121.084 121.223 -0.022 0.000 2.629 112 L HA 0.082 -10.297 4.340 -24.532 0.000 0.230 112 L C 0.917 177.751 176.870 -0.060 0.000 1.151 112 L CA 0.160 54.967 54.840 -0.056 0.000 0.924 112 L CB 0.086 42.096 42.059 -0.082 0.000 1.137 112 L HN 0.621 nan 8.230 nan 0.000 0.457 113 Q N 0.608 120.389 119.800 -0.033 0.000 2.481 113 Q HA -0.218 -10.597 4.340 -24.532 0.000 0.272 113 Q C -0.933 175.053 176.000 -0.023 0.000 1.157 113 Q CA 0.696 56.484 55.803 -0.025 0.000 0.935 113 Q CB -1.444 27.279 28.738 -0.026 0.000 1.338 113 Q HN 0.474 nan 8.270 nan 0.000 0.494 114 L N 1.135 122.346 121.223 -0.020 0.000 2.334 114 L HA 0.415 -9.964 4.340 -24.532 0.000 0.277 114 L C 0.501 177.373 176.870 0.004 0.000 1.075 114 L CA -0.960 53.875 54.840 -0.008 0.000 0.804 114 L CB 0.926 42.981 42.059 -0.007 0.000 1.174 114 L HN 0.164 nan 8.230 nan 0.000 0.438 115 N N 4.014 122.723 118.700 0.015 0.000 2.427 115 N HA 0.120 -9.858 4.740 -24.532 0.000 0.269 115 N C -0.399 175.117 175.510 0.011 0.000 1.235 115 N CA 0.072 53.130 53.050 0.014 0.000 0.934 115 N CB 0.670 39.172 38.487 0.025 0.000 1.121 115 N HN 0.293 nan 8.380 nan 0.000 0.480 116 I N 2.275 122.844 120.570 -0.002 0.000 2.396 116 I HA 0.257 -10.292 4.170 -24.532 0.000 0.292 116 I C 0.355 176.456 176.117 -0.028 0.000 0.999 116 I CA -0.710 60.585 61.300 -0.009 0.000 1.310 116 I CB 1.067 39.062 38.000 -0.008 0.000 1.404 116 I HN 0.043 nan 8.210 nan 0.000 0.496 117 V N 6.200 126.088 119.914 -0.045 0.000 2.462 117 V HA 0.266 -10.333 4.120 -24.532 0.000 0.288 117 V C 0.001 176.054 176.094 -0.069 0.000 1.020 117 V CA -0.779 61.476 62.300 -0.075 0.000 0.857 117 V CB 1.520 33.260 31.823 -0.137 0.000 1.013 117 V HN 0.679 nan 8.190 nan 0.000 0.431 118 E N 3.948 124.117 120.200 -0.051 0.000 2.283 118 E HA 0.385 -9.984 4.350 -24.532 0.000 0.278 118 E C -0.286 176.285 176.600 -0.048 0.000 1.027 118 E CA -0.458 55.918 56.400 -0.040 0.000 0.843 118 E CB 1.818 31.502 29.700 -0.027 0.000 1.062 118 E HN 0.596 nan 8.360 nan 0.000 0.401 119 M N 4.438 124.013 119.600 -0.042 0.000 2.135 119 M HA 0.074 -10.165 4.480 -24.532 0.000 0.345 119 M C 0.212 176.495 176.300 -0.028 0.000 1.340 119 M CA -0.104 55.171 55.300 -0.042 0.000 1.162 119 M CB 0.261 32.839 32.600 -0.037 0.000 1.570 119 M HN 0.317 nan 8.290 nan 0.000 0.454 120 K N 1.658 122.042 120.400 -0.028 0.000 2.287 120 K HA 0.086 -10.313 4.320 -24.532 0.000 0.199 120 K C 0.142 176.732 176.600 -0.017 0.000 1.061 120 K CA 0.170 56.445 56.287 -0.020 0.000 0.976 120 K CB -0.228 32.260 32.500 -0.021 0.000 0.898 120 K HN 0.665 nan 8.250 nan 0.000 0.492 121 D N 2.761 123.149 120.400 -0.020 0.000 2.982 121 D HA -0.144 -10.223 4.640 -24.532 0.000 0.222 121 D C 0.868 177.161 176.300 -0.011 0.000 1.124 121 D CA 0.854 54.844 54.000 -0.017 0.000 0.810 121 D CB 0.634 41.422 40.800 -0.020 0.000 1.152 121 D HN 0.396 nan 8.370 nan 0.000 0.538 122 E N 3.861 124.056 120.200 -0.009 0.000 2.515 122 E HA -0.161 -10.530 4.350 -24.532 0.000 0.201 122 E C 0.858 177.456 176.600 -0.004 0.000 1.071 122 E CA 0.879 57.276 56.400 -0.005 0.000 0.880 122 E CB -0.319 29.378 29.700 -0.004 0.000 0.828 122 E HN 0.593 nan 8.360 nan 0.000 0.540 123 N N -0.823 117.874 118.700 -0.005 0.000 2.238 123 N HA 0.359 -9.620 4.740 -24.532 0.000 0.235 123 N C -0.339 175.168 175.510 -0.004 0.000 1.209 123 N CA 0.560 53.608 53.050 -0.004 0.000 0.879 123 N CB 1.601 40.085 38.487 -0.004 0.000 1.136 123 N HN 0.375 nan 8.380 nan 0.000 0.517 124 A N 1.089 123.905 122.820 -0.006 0.000 2.291 124 A HA 0.569 -9.830 4.320 -24.532 0.000 0.311 124 A C 0.165 177.747 177.584 -0.004 0.000 1.224 124 A CA -0.457 51.575 52.037 -0.008 0.000 0.821 124 A CB 0.539 19.530 19.000 -0.015 0.000 1.172 124 A HN 0.090 nan 8.150 nan 0.000 0.494 125 T N 0.417 114.972 114.554 0.001 0.000 2.829 125 T HA 0.729 -9.640 4.350 -24.532 0.000 0.280 125 T C -0.648 174.059 174.700 0.010 0.000 0.999 125 T CA -0.683 61.421 62.100 0.008 0.000 0.983 125 T CB 1.277 70.152 68.868 0.010 0.000 0.968 125 T HN 1.005 nan 8.240 nan 0.000 0.446 126 L N 1.989 123.224 121.223 0.020 0.000 2.639 126 L HA 0.486 -9.893 4.340 -24.532 0.000 0.264 126 L C -1.966 174.937 176.870 0.056 0.000 0.948 126 L CA -0.649 54.209 54.840 0.030 0.000 0.912 126 L CB 1.864 43.931 42.059 0.013 0.000 1.294 126 L HN 0.636 nan 8.230 nan 0.000 0.412 127 D N 2.872 123.327 120.400 0.091 0.000 2.198 127 D HA 0.393 -9.686 4.640 -24.532 0.000 0.245 127 D C 1.020 177.396 176.300 0.127 0.000 1.079 127 D CA 0.297 54.379 54.000 0.135 0.000 0.854 127 D CB 2.312 43.272 40.800 0.266 0.000 1.148 127 D HN 0.671 nan 8.370 nan 0.000 0.456 128 G N 1.957 110.813 108.800 0.094 0.000 2.450 128 G HA2 -0.223 -10.982 3.960 -24.532 0.000 0.220 128 G HA3 -0.223 -10.982 3.960 -24.532 0.000 0.220 128 G C 1.513 176.469 174.900 0.093 0.000 1.130 128 G CA 0.780 45.933 45.100 0.088 0.000 0.760 128 G HN 0.585 nan 8.290 nan 0.000 0.557 129 G N 0.442 109.283 108.800 0.070 0.000 2.462 129 G HA2 -0.168 -10.927 3.960 -24.532 0.000 0.220 129 G HA3 -0.168 -10.927 3.960 -24.532 0.000 0.220 129 G C 1.278 176.246 174.900 0.113 0.000 1.121 129 G CA 1.045 46.156 45.100 0.019 0.000 0.758 129 G HN 0.381 nan 8.290 nan 0.000 0.559 130 D N -0.201 120.312 120.400 0.189 0.000 2.349 130 D HA 0.088 -9.991 4.640 -24.532 0.000 0.224 130 D C 0.276 176.643 176.300 0.113 0.000 1.029 130 D CA 0.224 54.300 54.000 0.126 0.000 0.879 130 D CB 0.760 41.617 40.800 0.097 0.000 0.906 130 D HN 0.092 nan 8.370 nan 0.000 0.528 131 V N 2.029 122.022 119.914 0.131 0.000 2.357 131 V HA 0.207 -10.392 4.120 -24.532 0.000 0.284 131 V C -0.202 176.035 176.094 0.239 0.000 1.018 131 V CA -0.833 61.583 62.300 0.192 0.000 0.841 131 V CB 2.116 34.049 31.823 0.183 0.000 0.991 131 V HN -0.090 nan 8.190 nan 0.000 0.437 132 L N 6.444 127.840 121.223 0.288 0.000 2.287 132 L HA 0.510 -9.869 4.340 -24.532 0.000 0.280 132 L C -0.657 176.393 176.870 0.299 0.000 1.055 132 L CA -0.181 54.814 54.840 0.258 0.000 0.863 132 L CB 0.597 42.780 42.059 0.208 0.000 1.245 132 L HN 0.569 nan 8.230 nan 0.000 0.432 133 F N 3.775 123.753 119.950 0.047 0.000 2.462 133 F HA 0.235 4.238 4.527 -0.874 0.000 0.354 133 F C 1.576 177.257 175.800 -0.199 0.000 1.192 133 F CA -0.365 57.468 58.000 -0.279 0.000 1.173 133 F CB 0.330 39.116 39.000 -0.357 0.000 1.402 133 F HN 0.678 nan 8.300 nan 0.000 0.595 134 T N 1.183 115.390 114.554 -0.579 0.000 3.025 134 T HA 0.101 -10.268 4.350 -24.532 0.000 0.270 134 T C 1.641 175.621 174.700 -1.200 0.000 1.126 134 T CA 0.897 62.555 62.100 -0.736 0.000 1.105 134 T CB -0.615 67.941 68.868 -0.520 0.000 0.884 134 T HN 1.340 nan 8.240 nan 0.000 0.522 135 G N 1.012 108.780 108.800 -1.721 0.000 2.175 135 G HA2 -0.241 -11.000 3.960 -24.532 0.000 0.244 135 G HA3 -0.241 -11.000 3.960 -24.532 0.000 0.244 135 G C 0.869 175.434 174.900 -0.559 0.000 0.982 135 G CA 0.287 44.568 45.100 -1.366 0.000 0.641 135 G HN 0.593 nan 8.290 nan 0.000 0.527 136 R N -0.113 120.152 120.500 -0.393 0.000 2.635 136 R HA 0.304 -10.075 4.340 -24.532 0.000 0.241 136 R C 0.663 177.082 176.300 0.199 0.000 0.941 136 R CA 0.880 57.014 56.100 0.055 0.000 1.014 136 R CB 0.765 31.084 30.300 0.033 0.000 1.517 136 R HN 0.684 nan 8.270 nan 0.000 0.594 137 E N -0.913 119.266 120.200 -0.035 0.000 2.435 137 E HA 0.221 -10.148 4.350 -24.532 0.000 0.277 137 E C -1.378 175.061 176.600 -0.270 0.000 1.106 137 E CA -0.813 55.574 56.400 -0.023 0.000 0.868 137 E CB 0.906 30.557 29.700 -0.082 0.000 1.454 137 E HN -0.177 nan 8.360 nan 0.000 0.452 138 F N -0.057 119.797 119.950 -0.160 0.000 2.538 138 F HA 0.618 -9.201 4.527 -23.911 0.000 0.325 138 F C -0.725 174.763 175.800 -0.521 0.000 1.066 138 F CA -0.797 57.116 58.000 -0.145 0.000 0.946 138 F CB 1.785 40.789 39.000 0.006 0.000 1.199 138 F HN 0.320 nan 8.300 nan 0.000 0.473 139 F N 2.076 122.222 119.950 0.325 0.000 2.577 139 F HA 0.467 -9.722 4.527 -24.526 0.000 0.344 139 F C -0.843 175.056 175.800 0.163 0.000 1.145 139 F CA -0.939 57.175 58.000 0.189 0.000 0.996 139 F CB 1.504 40.566 39.000 0.104 0.000 1.248 139 F HN -0.043 nan 8.300 nan 0.000 0.447 140 V N 2.787 122.862 119.914 0.267 0.000 2.383 140 V HA 0.541 -10.058 4.120 -24.532 0.000 0.275 140 V C 0.585 176.772 176.094 0.155 0.000 1.036 140 V CA -0.784 61.619 62.300 0.173 0.000 0.889 140 V CB 1.295 33.178 31.823 0.099 0.000 0.985 140 V HN 0.814 nan 8.190 nan 0.000 0.459 141 G N 4.835 113.706 108.800 0.118 0.000 2.370 141 G HA2 0.513 -10.246 3.960 -24.532 0.000 0.272 141 G HA3 0.513 -10.246 3.960 -24.532 0.000 0.272 141 G C -0.493 174.441 174.900 0.058 0.000 1.208 141 G CA -0.556 44.598 45.100 0.090 0.000 0.856 141 G HN 0.649 nan 8.290 nan 0.000 0.500 142 L N 2.981 124.239 121.223 0.058 0.000 2.283 142 L HA 0.391 -9.987 4.340 -24.532 0.000 0.287 142 L C 0.752 177.629 176.870 0.012 0.000 1.073 142 L CA -0.279 54.581 54.840 0.033 0.000 0.822 142 L CB 0.675 42.758 42.059 0.040 0.000 1.186 142 L HN 0.741 nan 8.230 nan 0.000 0.436 143 S N 1.364 117.050 115.700 -0.024 0.000 2.998 143 S HA 0.528 -9.721 4.470 -24.532 0.000 0.323 143 S C 0.864 175.424 174.600 -0.065 0.000 1.141 143 S CA -0.096 58.069 58.200 -0.057 0.000 0.873 143 S CB 1.361 64.481 63.200 -0.134 0.000 1.315 143 S HN 0.332 nan 8.310 nan 0.000 0.637 144 K N -0.061 120.284 120.400 -0.091 0.000 2.362 144 K HA 0.134 -10.265 4.320 -24.532 0.000 0.200 144 K C 1.825 178.386 176.600 -0.065 0.000 1.046 144 K CA 1.071 57.321 56.287 -0.063 0.000 0.952 144 K CB -0.755 31.712 32.500 -0.055 0.000 0.753 144 K HN 0.472 nan 8.250 nan 0.000 0.466 145 R N -0.580 119.851 120.500 -0.115 0.000 2.279 145 R HA 0.122 -10.257 4.340 -24.532 0.000 0.195 145 R C 0.021 176.306 176.300 -0.025 0.000 0.905 145 R CA 0.540 56.603 56.100 -0.062 0.000 1.044 145 R CB 0.413 30.666 30.300 -0.079 0.000 1.056 145 R HN 0.359 nan 8.270 nan 0.000 0.535 146 T N 2.365 116.897 114.554 -0.037 0.000 2.848 146 T HA 0.381 -9.988 4.350 -24.532 0.000 0.285 146 T C -0.372 174.327 174.700 -0.002 0.000 0.995 146 T CA -0.887 61.209 62.100 -0.006 0.000 0.970 146 T CB 1.924 70.796 68.868 0.008 0.000 0.976 146 T HN 0.179 nan 8.240 nan 0.000 0.441 147 N N 1.478 120.180 118.700 0.003 0.000 2.906 147 N HA 0.397 -9.582 4.740 -24.532 0.000 0.327 147 N C 1.006 176.521 175.510 0.008 0.000 1.344 147 N CA -0.910 52.144 53.050 0.005 0.000 0.823 147 N CB 0.364 38.853 38.487 0.003 0.000 1.351 147 N HN 0.265 nan 8.380 nan 0.000 0.604 148 Q N -0.253 119.552 119.800 0.009 0.000 1.935 148 Q HA -0.070 -10.449 4.340 -24.532 0.000 0.212 148 Q C 1.640 177.641 176.000 0.002 0.000 1.008 148 Q CA 2.032 57.841 55.803 0.010 0.000 0.868 148 Q CB -0.245 28.499 28.738 0.009 0.000 0.946 148 Q HN 0.461 nan 8.270 nan 0.000 0.418 149 R N -0.400 120.098 120.500 -0.003 0.000 2.153 149 R HA -0.168 -10.547 4.340 -24.532 0.000 0.252 149 R C 2.116 178.404 176.300 -0.019 0.000 1.158 149 R CA 1.434 57.527 56.100 -0.011 0.000 0.975 149 R CB -1.477 28.817 30.300 -0.011 0.000 0.871 149 R HN 0.541 nan 8.270 nan 0.000 0.450 150 G N 0.364 109.157 108.800 -0.013 0.000 2.552 150 G HA2 -0.258 -11.017 3.960 -24.532 0.000 0.216 150 G HA3 -0.258 -11.017 3.960 -24.532 0.000 0.216 150 G C 1.596 176.479 174.900 -0.028 0.000 1.240 150 G CA 1.512 46.601 45.100 -0.018 0.000 0.796 150 G HN 0.468 nan 8.290 nan 0.000 0.568 151 A N 0.545 123.357 122.820 -0.013 0.000 1.908 151 A HA -0.071 -10.470 4.320 -24.532 0.000 0.218 151 A C 2.183 179.750 177.584 -0.028 0.000 1.181 151 A CA 2.122 54.150 52.037 -0.015 0.000 0.627 151 A CB -0.495 18.515 19.000 0.016 0.000 0.818 151 A HN 0.512 nan 8.150 nan 0.000 0.445 152 E N -0.472 119.716 120.200 -0.020 0.000 2.085 152 E HA -0.175 -10.543 4.350 -24.532 0.000 0.194 152 E C 1.879 178.450 176.600 -0.049 0.000 0.994 152 E CA 1.382 57.768 56.400 -0.024 0.000 0.801 152 E CB -0.265 29.425 29.700 -0.016 0.000 0.743 152 E HN 0.730 nan 8.360 nan 0.000 0.453 153 I N 0.768 121.300 120.570 -0.064 0.000 2.353 153 I HA -0.216 -10.765 4.170 -24.532 0.000 0.248 153 I C 2.534 178.558 176.117 -0.155 0.000 1.119 153 I CA 0.531 61.774 61.300 -0.096 0.000 1.417 153 I CB -0.109 37.839 38.000 -0.088 0.000 1.078 153 I HN 0.150 nan 8.210 nan 0.000 0.421 154 L N 0.966 122.097 121.223 -0.154 0.000 2.083 154 L HA -0.180 -10.559 4.340 -24.532 0.000 0.209 154 L C 2.714 179.458 176.870 -0.210 0.000 1.083 154 L CA 1.584 56.285 54.840 -0.232 0.000 0.752 154 L CB -0.262 41.692 42.059 -0.176 0.000 0.899 154 L HN 0.203 nan 8.230 nan 0.000 0.433 155 A N -0.741 122.017 122.820 -0.103 0.000 1.933 155 A HA -0.280 -10.679 4.320 -24.532 0.000 0.218 155 A C 2.119 179.687 177.584 -0.027 0.000 1.175 155 A CA 1.903 53.928 52.037 -0.019 0.000 0.628 155 A CB -0.738 18.267 19.000 0.008 0.000 0.814 155 A HN 0.625 nan 8.150 nan 0.000 0.444 156 D N -0.822 119.527 120.400 -0.084 0.000 2.183 156 D HA -0.098 -10.177 4.640 -24.532 0.000 0.203 156 D C 1.625 177.834 176.300 -0.151 0.000 0.969 156 D CA 1.716 55.664 54.000 -0.086 0.000 0.842 156 D CB 0.021 40.770 40.800 -0.086 0.000 0.957 156 D HN 0.379 nan 8.370 nan 0.000 0.484 157 T N -0.625 113.738 114.554 -0.318 0.000 2.904 157 T HA -0.041 -10.409 4.350 -24.532 0.000 0.267 157 T C 0.792 175.151 174.700 -0.569 0.000 1.059 157 T CA 0.659 62.420 62.100 -0.564 0.000 1.137 157 T CB -0.141 68.136 68.868 -0.986 0.000 0.879 157 T HN 0.133 nan 8.240 nan 0.000 0.467 158 F N 1.777 121.723 119.950 -0.005 0.000 2.532 158 F HA 0.349 -9.771 4.527 -24.411 0.000 0.313 158 F C 0.686 176.586 175.800 0.168 0.000 1.301 158 F CA -1.205 56.865 58.000 0.117 0.000 1.154 158 F CB 0.561 39.658 39.000 0.163 0.000 1.335 158 F HN -0.079 nan 8.300 nan 0.000 0.542 159 K N -1.267 119.261 120.400 0.213 0.000 2.574 159 K HA -0.083 -10.482 4.320 -24.532 0.000 0.193 159 K C 0.720 177.394 176.600 0.124 0.000 1.035 159 K CA 0.788 57.158 56.287 0.138 0.000 0.982 159 K CB -0.303 32.237 32.500 0.065 0.000 0.795 159 K HN 0.268 nan 8.250 nan 0.000 0.491 160 D N -0.430 120.077 120.400 0.178 0.000 2.289 160 D HA -0.015 -10.094 4.640 -24.532 0.000 0.207 160 D C -0.323 175.808 176.300 -0.282 0.000 0.966 160 D CA 0.774 54.740 54.000 -0.057 0.000 0.868 160 D CB 0.205 40.961 40.800 -0.074 0.000 0.943 160 D HN 0.214 nan 8.370 nan 0.000 0.514 161 Y N -0.086 120.345 120.300 0.218 0.000 2.499 161 Y HA 0.526 -9.460 4.550 -24.227 0.000 0.347 161 Y C 0.180 176.208 175.900 0.212 0.000 0.987 161 Y CA -1.448 56.781 58.100 0.215 0.000 1.044 161 Y CB 1.496 40.116 38.460 0.267 0.000 1.245 161 Y HN -0.262 nan 8.280 nan 0.000 0.461 162 A N 1.883 124.867 122.820 0.274 0.000 2.440 162 A HA 0.574 -9.824 4.320 -24.532 0.000 0.251 162 A C -0.849 176.840 177.584 0.176 0.000 1.089 162 A CA -0.325 51.811 52.037 0.166 0.000 0.779 162 A CB -0.027 19.024 19.000 0.084 0.000 1.022 162 A HN 0.525 nan 8.150 nan 0.000 0.492 163 V N 2.942 122.937 119.914 0.136 0.000 2.407 163 V HA 0.464 -10.135 4.120 -24.532 0.000 0.291 163 V C 0.054 176.177 176.094 0.049 0.000 1.018 163 V CA -0.303 62.061 62.300 0.107 0.000 0.842 163 V CB 1.465 33.359 31.823 0.118 0.000 0.996 163 V HN 0.903 nan 8.190 nan 0.000 0.426 164 S N 2.628 118.330 115.700 0.002 0.000 2.532 164 S HA 0.750 -9.499 4.470 -24.532 0.000 0.301 164 S C 0.064 174.780 174.600 0.194 0.000 1.083 164 S CA -0.664 57.600 58.200 0.108 0.000 1.025 164 S CB 2.071 65.381 63.200 0.184 0.000 1.056 164 S HN 0.916 nan 8.310 nan 0.000 0.494 165 T N -0.807 113.853 114.554 0.177 0.000 2.859 165 T HA 0.727 -9.642 4.350 -24.532 0.000 0.281 165 T C -0.587 174.221 174.700 0.179 0.000 1.005 165 T CA -0.788 61.414 62.100 0.170 0.000 1.025 165 T CB 1.389 70.321 68.868 0.107 0.000 0.977 165 T HN 0.439 nan 8.240 nan 0.000 0.458 166 V N 3.697 123.717 119.914 0.176 0.000 2.531 166 V HA 0.574 -10.025 4.120 -24.532 0.000 0.301 166 V C -2.872 173.293 176.094 0.118 0.000 1.034 166 V CA -2.698 59.688 62.300 0.143 0.000 0.865 166 V CB 1.926 33.836 31.823 0.145 0.000 0.995 166 V HN 0.803 nan 8.190 nan 0.000 0.424 167 P HA 0.153 nan 4.420 nan 0.000 0.262 167 P C -1.009 176.353 177.300 0.104 0.000 1.199 167 P CA 0.318 63.464 63.100 0.077 0.000 0.763 167 P CB 0.572 32.304 31.700 0.053 0.000 0.790 168 V N 4.111 124.085 119.914 0.101 0.000 2.350 168 V HA 0.550 -10.049 4.120 -24.532 0.000 0.285 168 V C 0.556 176.697 176.094 0.078 0.000 1.014 168 V CA -0.668 61.719 62.300 0.144 0.000 0.831 168 V CB 1.110 33.009 31.823 0.127 0.000 1.000 168 V HN 0.591 nan 8.190 nan 0.000 0.433 169 A N 3.833 126.697 122.820 0.074 0.000 2.246 169 A HA 0.752 -9.647 4.320 -24.532 0.000 0.291 169 A C 0.722 178.328 177.584 0.037 0.000 1.103 169 A CA 0.765 52.824 52.037 0.036 0.000 0.844 169 A CB 0.088 19.098 19.000 0.016 0.000 1.136 169 A HN 1.692 nan 8.150 nan 0.000 0.500 170 D N -1.427 118.985 120.400 0.019 0.000 3.395 170 D HA 0.055 -10.024 4.640 -24.532 0.000 0.238 170 D C 1.128 177.435 176.300 0.011 0.000 1.741 170 D CA 1.486 55.498 54.000 0.019 0.000 1.135 170 D CB -1.410 39.407 40.800 0.030 0.000 0.767 170 D HN 2.039 nan 8.370 nan 0.000 0.934 171 G N -0.527 108.287 108.800 0.023 0.000 3.591 171 G HA2 0.505 -10.254 3.960 -24.532 0.000 0.282 171 G HA3 0.505 -10.254 3.960 -24.532 0.000 0.282 171 G C 0.565 175.494 174.900 0.048 0.000 1.238 171 G CA 0.415 45.527 45.100 0.019 0.000 0.993 171 G HN 0.787 nan 8.290 nan 0.000 0.542 172 L N -0.468 120.786 121.223 0.052 0.000 2.431 172 L HA 0.569 -9.810 4.340 -24.532 0.000 0.260 172 L C 0.065 176.944 176.870 0.013 0.000 1.098 172 L CA -1.096 53.818 54.840 0.124 0.000 0.800 172 L CB 1.184 43.367 42.059 0.206 0.000 1.210 172 L HN 0.133 nan 8.230 nan 0.000 0.465 173 H N -0.766 118.297 119.070 -0.011 0.000 2.771 173 H HA 0.210 -9.955 4.556 -24.535 0.000 0.367 173 H C 0.330 175.535 175.328 -0.204 0.000 1.172 173 H CA -0.726 55.284 56.048 -0.064 0.000 1.186 173 H CB 1.596 31.313 29.762 -0.075 0.000 1.790 173 H HN 0.380 nan 8.280 nan 0.000 0.556 174 L N 1.224 122.380 121.223 -0.112 0.000 2.013 174 L HA -0.149 -10.528 4.340 -24.532 0.000 0.212 174 L C 1.236 177.683 176.870 -0.706 0.000 1.073 174 L CA 1.982 56.588 54.840 -0.391 0.000 0.753 174 L CB -0.444 41.539 42.059 -0.126 0.000 0.890 174 L HN 0.540 nan 8.230 nan 0.000 0.432 175 K N -0.855 119.354 120.400 -0.317 0.000 2.551 175 K HA 0.062 -10.337 4.320 -24.532 0.000 0.192 175 K C 1.689 178.143 176.600 -0.244 0.000 1.027 175 K CA 0.487 56.614 56.287 -0.266 0.000 1.059 175 K CB -0.031 32.410 32.500 -0.098 0.000 0.831 175 K HN 0.305 nan 8.250 nan 0.000 0.508 176 S N 0.517 116.045 115.700 -0.288 0.000 2.515 176 S HA -0.050 -10.299 4.470 -24.532 0.000 0.231 176 S C 0.791 175.403 174.600 0.020 0.000 0.987 176 S CA 0.617 58.770 58.200 -0.078 0.000 0.936 176 S CB 0.005 63.246 63.200 0.067 0.000 0.766 176 S HN 0.481 nan 8.310 nan 0.000 0.528 177 F N -0.685 119.267 119.950 0.004 0.000 2.899 177 F HA 0.534 -9.654 4.527 -24.523 0.000 0.337 177 F C 0.155 175.944 175.800 -0.019 0.000 1.129 177 F CA -1.587 56.403 58.000 -0.017 0.000 1.128 177 F CB -0.577 38.410 39.000 -0.022 0.000 1.154 177 F HN 0.235 nan 8.300 nan 0.000 0.531 178 C N -0.054 119.189 119.300 -0.096 0.000 3.320 178 C HA 0.938 -9.321 4.460 -24.532 0.000 0.335 178 C C -0.640 174.322 174.990 -0.047 0.000 1.430 178 C CA -0.457 58.540 59.018 -0.034 0.000 1.271 178 C CB 1.462 29.183 27.740 -0.031 0.000 1.609 178 C HN 0.980 nan 8.230 nan 0.000 0.457 179 S N 0.250 115.944 115.700 -0.010 0.000 2.707 179 S HA 0.494 -9.755 4.470 -24.532 0.000 0.270 179 S C -1.410 173.213 174.600 0.037 0.000 1.031 179 S CA -0.765 57.451 58.200 0.026 0.000 0.866 179 S CB 0.329 63.567 63.200 0.064 0.000 1.114 179 S HN 1.080 nan 8.310 nan 0.000 0.465 180 M N 1.727 121.375 119.600 0.081 0.000 2.184 180 M HA 0.494 -9.745 4.480 -24.532 0.000 0.351 180 M C 1.042 177.443 176.300 0.168 0.000 1.395 180 M CA -0.265 55.086 55.300 0.085 0.000 1.117 180 M CB 0.337 33.069 32.600 0.220 0.000 1.708 180 M HN 1.082 nan 8.290 nan 0.000 0.468 181 A N 2.469 125.342 122.820 0.089 0.000 2.348 181 A HA 0.608 -9.791 4.320 -24.532 0.000 0.224 181 A C 0.877 178.481 177.584 0.033 0.000 1.227 181 A CA 0.515 52.651 52.037 0.166 0.000 0.885 181 A CB 0.048 19.125 19.000 0.129 0.000 0.933 181 A HN 0.945 nan 8.150 nan 0.000 0.506 182 G N -0.491 108.131 108.800 -0.297 0.000 2.341 182 G HA2 0.343 -10.416 3.960 -24.532 0.000 0.293 182 G HA3 0.343 -10.416 3.960 -24.532 0.000 0.293 182 G C -3.500 171.123 174.900 -0.462 0.000 1.298 182 G CA -0.509 44.084 45.100 -0.845 0.000 0.868 182 G HN -0.083 nan 8.290 nan 0.000 0.540 183 P HA 0.110 nan 4.420 nan 0.000 0.264 183 P C 0.458 177.695 177.300 -0.105 0.000 1.229 183 P CA 0.781 63.786 63.100 -0.159 0.000 0.780 183 P CB 0.434 32.151 31.700 0.028 0.000 0.808 184 N N 0.365 118.986 118.700 -0.133 0.000 2.878 184 N HA -0.198 -10.177 4.740 -24.532 0.000 0.247 184 N C -0.907 174.634 175.510 0.052 0.000 1.021 184 N CA 0.161 53.268 53.050 0.095 0.000 0.873 184 N CB -0.598 37.920 38.487 0.053 0.000 1.128 184 N HN 0.291 nan 8.380 nan 0.000 0.571 185 L N 2.223 123.395 121.223 -0.086 0.000 2.318 185 L HA 0.552 -9.827 4.340 -24.532 0.000 0.277 185 L C -0.446 176.345 176.870 -0.132 0.000 1.008 185 L CA -0.417 54.377 54.840 -0.077 0.000 0.846 185 L CB 1.126 43.155 42.059 -0.049 0.000 1.220 185 L HN 0.048 nan 8.230 nan 0.000 0.423 186 I N 5.095 125.583 120.570 -0.137 0.000 2.307 186 I HA 0.411 -10.138 4.170 -24.532 0.000 0.289 186 I C 0.573 176.637 176.117 -0.088 0.000 1.021 186 I CA -0.574 60.631 61.300 -0.159 0.000 1.224 186 I CB 1.445 39.304 38.000 -0.234 0.000 1.376 186 I HN 0.725 nan 8.210 nan 0.000 0.470 187 A N 7.384 130.178 122.820 -0.044 0.000 2.492 187 A HA 0.494 -9.905 4.320 -24.532 0.000 0.254 187 A C -0.569 177.009 177.584 -0.010 0.000 1.091 187 A CA 0.151 52.174 52.037 -0.023 0.000 0.768 187 A CB 0.182 19.227 19.000 0.074 0.000 1.028 187 A HN 0.631 nan 8.150 nan 0.000 0.498 188 I N 1.680 122.237 120.570 -0.023 0.000 2.769 188 I HA 0.662 -9.887 4.170 -24.532 0.000 0.298 188 I C 0.486 176.610 176.117 0.013 0.000 1.128 188 I CA -0.082 61.233 61.300 0.025 0.000 1.031 188 I CB 2.098 40.101 38.000 0.006 0.000 1.235 188 I HN 0.691 nan 8.210 nan 0.000 0.423 189 G N 3.338 112.175 108.800 0.062 0.000 2.507 189 G HA2 0.375 -10.384 3.960 -24.532 0.000 0.271 189 G HA3 0.375 -10.384 3.960 -24.532 0.000 0.271 189 G C 0.339 175.216 174.900 -0.038 0.000 1.189 189 G CA -0.077 45.031 45.100 0.013 0.000 0.859 189 G HN 0.690 nan 8.290 nan 0.000 0.542 190 S N 0.158 115.831 115.700 -0.046 0.000 2.406 190 S HA -0.017 -10.266 4.470 -24.532 0.000 0.228 190 S C 1.704 176.261 174.600 -0.073 0.000 1.020 190 S CA 0.304 58.471 58.200 -0.054 0.000 0.965 190 S CB -0.128 63.047 63.200 -0.041 0.000 0.798 190 S HN 0.600 nan 8.310 nan 0.000 0.488 191 S N 1.261 116.909 115.700 -0.086 0.000 2.558 191 S HA 0.054 -10.195 4.470 -24.532 0.000 0.297 191 S C 1.673 176.193 174.600 -0.134 0.000 1.283 191 S CA 0.602 58.735 58.200 -0.111 0.000 1.044 191 S CB 0.329 63.439 63.200 -0.150 0.000 0.789 191 S HN 0.673 nan 8.310 nan 0.000 0.500 192 E N 2.052 122.185 120.200 -0.112 0.000 2.106 192 E HA -0.150 -10.519 4.350 -24.532 0.000 0.192 192 E C 2.258 178.767 176.600 -0.151 0.000 0.984 192 E CA 1.548 57.884 56.400 -0.106 0.000 0.806 192 E CB -1.067 28.587 29.700 -0.077 0.000 0.750 192 E HN 0.823 nan 8.360 nan 0.000 0.458 193 S N 0.340 115.925 115.700 -0.191 0.000 2.382 193 S HA 0.128 -10.121 4.470 -24.532 0.000 0.228 193 S C 2.533 176.855 174.600 -0.463 0.000 1.027 193 S CA 1.383 59.423 58.200 -0.266 0.000 0.991 193 S CB -0.330 62.716 63.200 -0.257 0.000 0.823 193 S HN 0.900 nan 8.310 nan 0.000 0.469 194 A N 2.144 124.637 122.820 -0.544 0.000 1.845 194 A HA -0.096 -10.495 4.320 -24.532 0.000 0.215 194 A C 2.410 179.797 177.584 -0.329 0.000 1.195 194 A CA 1.508 53.119 52.037 -0.711 0.000 0.616 194 A CB -0.888 17.876 19.000 -0.394 0.000 0.832 194 A HN 0.443 nan 8.150 nan 0.000 0.443 195 Q N -0.381 119.301 119.800 -0.196 0.000 2.181 195 Q HA -0.211 -10.589 4.340 -24.532 0.000 0.205 195 Q C 2.386 178.325 176.000 -0.101 0.000 0.980 195 Q CA 2.429 58.163 55.803 -0.113 0.000 0.862 195 Q CB -0.765 27.920 28.738 -0.088 0.000 0.905 195 Q HN 0.799 nan 8.270 nan 0.000 0.429 196 K N 0.779 121.104 120.400 -0.125 0.000 2.001 196 K HA 0.084 -10.315 4.320 -24.532 0.000 0.208 196 K C 2.220 178.779 176.600 -0.068 0.000 1.048 196 K CA 1.493 57.727 56.287 -0.088 0.000 0.932 196 K CB -1.173 31.273 32.500 -0.091 0.000 0.715 196 K HN 0.309 nan 8.250 nan 0.000 0.437 197 A N 0.956 123.719 122.820 -0.094 0.000 1.892 197 A HA -0.052 -10.451 4.320 -24.532 0.000 0.218 197 A C 2.408 179.998 177.584 0.010 0.000 1.188 197 A CA 2.031 54.072 52.037 0.008 0.000 0.631 197 A CB -0.597 18.474 19.000 0.119 0.000 0.822 197 A HN 0.661 nan 8.150 nan 0.000 0.447 198 L N -0.058 121.158 121.223 -0.011 0.000 1.970 198 L HA -0.186 -10.565 4.340 -24.532 0.000 0.212 198 L C 2.197 179.026 176.870 -0.068 0.000 1.071 198 L CA 2.581 57.390 54.840 -0.052 0.000 0.751 198 L CB -0.960 41.074 42.059 -0.042 0.000 0.889 198 L HN 0.405 nan 8.230 nan 0.000 0.432 199 K N -0.330 120.042 120.400 -0.045 0.000 2.059 199 K HA -0.226 -10.625 4.320 -24.532 0.000 0.212 199 K C 2.095 178.684 176.600 -0.018 0.000 1.050 199 K CA 2.266 58.535 56.287 -0.030 0.000 0.927 199 K CB -0.527 31.957 32.500 -0.026 0.000 0.714 199 K HN 0.435 nan 8.250 nan 0.000 0.447 200 I N 0.814 121.376 120.570 -0.014 0.000 2.248 200 I HA -0.351 -10.900 4.170 -24.532 0.000 0.248 200 I C 2.488 178.615 176.117 0.018 0.000 1.107 200 I CA 1.336 62.644 61.300 0.013 0.000 1.373 200 I CB -0.283 37.733 38.000 0.027 0.000 1.055 200 I HN 0.239 nan 8.210 nan 0.000 0.418 201 M N -0.186 119.376 119.600 -0.064 0.000 2.091 201 M HA -0.272 -10.511 4.480 -24.532 0.000 0.259 201 M C 2.425 178.715 176.300 -0.016 0.000 1.076 201 M CA 1.956 57.145 55.300 -0.186 0.000 1.111 201 M CB -0.555 31.654 32.600 -0.652 0.000 1.291 201 M HN 0.182 nan 8.290 nan 0.000 0.417 202 Q N -0.081 119.706 119.800 -0.021 0.000 2.234 202 Q HA -0.250 -10.629 4.340 -24.532 0.000 0.206 202 Q C 2.045 178.093 176.000 0.080 0.000 0.980 202 Q CA 1.304 57.152 55.803 0.075 0.000 0.869 202 Q CB -0.295 28.472 28.738 0.050 0.000 0.912 202 Q HN 0.535 nan 8.270 nan 0.000 0.436 203 Q N 0.686 120.523 119.800 0.062 0.000 2.096 203 Q HA -0.177 -10.556 4.340 -24.532 0.000 0.204 203 Q C 1.419 177.469 176.000 0.083 0.000 0.982 203 Q CA 1.349 57.186 55.803 0.058 0.000 0.850 203 Q CB -0.013 28.753 28.738 0.047 0.000 0.901 203 Q HN 0.441 nan 8.270 nan 0.000 0.422 204 M N 0.549 120.228 119.600 0.131 0.000 2.581 204 M HA 0.113 -10.126 4.480 -24.532 0.000 0.224 204 M C 0.407 176.813 176.300 0.177 0.000 1.171 204 M CA -0.156 55.236 55.300 0.153 0.000 0.993 204 M CB 0.565 33.282 32.600 0.194 0.000 1.685 204 M HN -0.059 nan 8.290 nan 0.000 0.479 205 S N -0.457 115.344 115.700 0.168 0.000 2.664 205 S HA 0.300 -9.949 4.470 -24.532 0.000 0.304 205 S C 0.321 174.952 174.600 0.050 0.000 1.099 205 S CA -0.810 57.481 58.200 0.151 0.000 1.003 205 S CB 1.297 64.638 63.200 0.235 0.000 1.092 205 S HN 0.227 nan 8.310 nan 0.000 0.525 206 D N 0.663 121.068 120.400 0.007 0.000 2.355 206 D HA 0.175 -9.904 4.640 -24.532 0.000 0.206 206 D C 0.753 177.006 176.300 -0.079 0.000 1.010 206 D CA 0.874 54.858 54.000 -0.027 0.000 0.875 206 D CB -0.115 40.671 40.800 -0.023 0.000 0.966 206 D HN 0.750 nan 8.370 nan 0.000 0.512 207 H N -0.654 118.323 119.070 -0.155 0.000 2.573 207 H HA 0.805 -9.358 4.556 -24.532 0.000 0.351 207 H C 0.240 175.369 175.328 -0.332 0.000 1.163 207 H CA -0.508 55.391 56.048 -0.248 0.000 1.205 207 H CB 0.613 30.176 29.762 -0.331 0.000 1.605 207 H HN 0.124 nan 8.280 nan 0.000 0.525 208 R N 1.104 121.449 120.500 -0.260 0.000 2.254 208 R HA 0.529 -9.850 4.340 -24.532 0.000 0.318 208 R C -0.998 175.160 176.300 -0.237 0.000 1.031 208 R CA -0.567 55.420 56.100 -0.188 0.000 0.905 208 R CB -0.601 29.646 30.300 -0.088 0.000 1.050 208 R HN 0.778 nan 8.270 nan 0.000 0.456 209 Y N 1.096 121.370 120.300 -0.043 0.000 2.334 209 Y HA 0.255 -9.917 4.550 -24.537 0.000 0.328 209 Y C 0.234 176.096 175.900 -0.063 0.000 1.130 209 Y CA -0.477 57.585 58.100 -0.064 0.000 1.163 209 Y CB 1.698 40.111 38.460 -0.078 0.000 1.207 209 Y HN 0.730 nan 8.280 nan 0.000 0.471 210 D N 2.173 122.638 120.400 0.108 0.000 2.345 210 D HA 0.220 -9.859 4.640 -24.532 0.000 0.247 210 D C -0.663 175.646 176.300 0.015 0.000 1.108 210 D CA -0.506 53.514 54.000 0.034 0.000 0.894 210 D CB 0.626 41.433 40.800 0.012 0.000 1.203 210 D HN 0.396 nan 8.370 nan 0.000 0.430 211 K N 1.148 121.539 120.400 -0.015 0.000 2.292 211 K HA 0.537 -9.862 4.320 -24.532 0.000 0.257 211 K C -1.426 175.132 176.600 -0.070 0.000 0.940 211 K CA -1.027 55.235 56.287 -0.042 0.000 0.811 211 K CB 1.417 33.894 32.500 -0.037 0.000 1.120 211 K HN 0.253 nan 8.250 nan 0.000 0.428 212 L N 2.985 124.149 121.223 -0.098 0.000 2.272 212 L HA 0.296 -10.082 4.340 -24.532 0.000 0.284 212 L C -1.002 175.775 176.870 -0.154 0.000 1.045 212 L CA 0.256 55.005 54.840 -0.150 0.000 0.842 212 L CB 1.162 43.095 42.059 -0.210 0.000 1.224 212 L HN 0.781 nan 8.230 nan 0.000 0.430 213 T N 4.650 119.126 114.554 -0.130 0.000 2.817 213 T HA 0.542 -9.826 4.350 -24.532 0.000 0.293 213 T C -0.324 174.296 174.700 -0.134 0.000 0.964 213 T CA -0.220 61.815 62.100 -0.108 0.000 1.085 213 T CB 0.944 69.765 68.868 -0.078 0.000 0.921 213 T HN 0.490 nan 8.240 nan 0.000 0.502 214 V N 2.855 122.701 119.914 -0.113 0.000 2.604 214 V HA 0.535 -10.064 4.120 -24.532 0.000 0.305 214 V C -1.936 174.124 176.094 -0.056 0.000 1.043 214 V CA -2.352 59.884 62.300 -0.106 0.000 0.888 214 V CB 1.859 33.609 31.823 -0.121 0.000 0.995 214 V HN 0.477 nan 8.190 nan 0.000 0.429 215 P HA -0.137 nan 4.420 nan 0.000 0.216 215 P C 0.037 177.331 177.300 -0.008 0.000 1.153 215 P CA 1.283 64.376 63.100 -0.012 0.000 0.858 215 P CB 0.118 31.826 31.700 0.013 0.000 0.789 216 D N 0.663 121.051 120.400 -0.020 0.000 2.313 216 D HA 0.061 -10.018 4.640 -24.532 0.000 0.239 216 D C 0.373 176.605 176.300 -0.113 0.000 1.142 216 D CA -0.084 53.872 54.000 -0.075 0.000 0.847 216 D CB 1.091 41.780 40.800 -0.185 0.000 1.082 216 D HN 0.014 nan 8.370 nan 0.000 0.480 217 D N 1.631 121.997 120.400 -0.058 0.000 2.123 217 D HA -0.127 -10.206 4.640 -24.532 0.000 0.196 217 D C 1.857 178.156 176.300 -0.003 0.000 0.992 217 D CA 0.826 54.828 54.000 0.003 0.000 0.833 217 D CB 0.245 41.071 40.800 0.042 0.000 0.954 217 D HN 0.457 nan 8.370 nan 0.000 0.455 218 I N 0.471 120.983 120.570 -0.097 0.000 2.676 218 I HA -0.124 -10.673 4.170 -24.532 0.000 0.259 218 I C 2.167 178.178 176.117 -0.178 0.000 1.194 218 I CA 0.311 61.546 61.300 -0.109 0.000 1.473 218 I CB -0.088 37.858 38.000 -0.091 0.000 1.096 218 I HN 0.002 nan 8.210 nan 0.000 0.443 219 A N 0.766 123.389 122.820 -0.328 0.000 2.067 219 A HA -0.029 -10.428 4.320 -24.532 0.000 0.219 219 A C 2.466 180.096 177.584 0.077 0.000 1.158 219 A CA 1.289 53.212 52.037 -0.190 0.000 0.661 219 A CB -0.459 18.405 19.000 -0.227 0.000 0.801 219 A HN 0.399 nan 8.150 nan 0.000 0.452 220 A N 0.157 123.007 122.820 0.050 0.000 2.178 220 A HA -0.113 -10.512 4.320 -24.532 0.000 0.218 220 A C 1.238 178.895 177.584 0.121 0.000 1.157 220 A CA 0.820 52.923 52.037 0.110 0.000 0.689 220 A CB -0.542 18.502 19.000 0.073 0.000 0.787 220 A HN 0.525 nan 8.150 nan 0.000 0.465 221 N N 0.537 119.278 118.700 0.068 0.000 2.408 221 N HA 0.315 -9.664 4.740 -24.532 0.000 0.257 221 N C -0.427 175.128 175.510 0.075 0.000 1.064 221 N CA 0.582 53.662 53.050 0.050 0.000 0.952 221 N CB 0.567 39.056 38.487 0.004 0.000 1.093 221 N HN 0.569 nan 8.380 nan 0.000 0.490 222 C N 2.595 121.954 119.300 0.099 0.000 3.316 222 C HA 0.667 -9.592 4.460 -24.532 0.000 0.360 222 C C -0.726 174.330 174.990 0.110 0.000 1.560 222 C CA -1.037 58.031 59.018 0.083 0.000 1.229 222 C CB 0.447 28.216 27.740 0.049 0.000 1.823 222 C HN 0.552 nan 8.230 nan 0.000 0.440 223 I N 1.577 122.205 120.570 0.096 0.000 2.436 223 I HA 0.427 -10.122 4.170 -24.532 0.000 0.289 223 I C -1.119 175.075 176.117 0.129 0.000 1.010 223 I CA -0.295 61.063 61.300 0.095 0.000 1.098 223 I CB 1.560 39.577 38.000 0.028 0.000 1.266 223 I HN 0.818 nan 8.210 nan 0.000 0.434 224 Y N 7.709 128.032 120.300 0.039 0.000 2.457 224 Y HA 0.829 -9.350 4.550 -24.549 0.000 0.333 224 Y C -1.469 174.386 175.900 -0.075 0.000 1.119 224 Y CA -0.779 57.346 58.100 0.041 0.000 1.143 224 Y CB 1.287 39.814 38.460 0.112 0.000 1.230 224 Y HN 0.410 nan 8.280 nan 0.000 0.469 225 L N 4.662 125.195 121.223 -1.149 0.000 2.545 225 L HA 0.279 -10.100 4.340 -24.532 0.000 0.258 225 L C -1.247 174.984 176.870 -1.065 0.000 0.942 225 L CA -0.892 53.403 54.840 -0.909 0.000 0.855 225 L CB 2.117 43.917 42.059 -0.432 0.000 1.374 225 L HN 0.666 nan 8.230 nan 0.000 0.411 226 N N 3.424 121.679 118.700 -0.741 0.000 2.955 226 N HA 0.275 -9.704 4.740 -24.532 0.000 0.242 226 N C -1.059 174.301 175.510 -0.250 0.000 1.123 226 N CA -0.390 52.393 53.050 -0.444 0.000 0.949 226 N CB 0.473 38.792 38.487 -0.280 0.000 1.214 226 N HN 0.378 nan 8.380 nan 0.000 0.504 227 I N 3.807 124.251 120.570 -0.211 0.000 2.395 227 I HA 0.318 -10.231 4.170 -24.532 0.000 0.289 227 I C -1.825 174.243 176.117 -0.082 0.000 1.023 227 I CA -2.419 58.799 61.300 -0.137 0.000 1.350 227 I CB 0.979 38.901 38.000 -0.130 0.000 1.409 227 I HN 0.227 nan 8.210 nan 0.000 0.507 228 P HA 0.098 nan 4.420 nan 0.000 0.268 228 P C -0.050 177.233 177.300 -0.030 0.000 1.205 228 P CA 0.162 63.241 63.100 -0.036 0.000 0.771 228 P CB 0.606 32.287 31.700 -0.031 0.000 0.858 229 N N -0.424 118.266 118.700 -0.016 0.000 2.965 229 N HA -0.209 -10.188 4.740 -24.532 0.000 0.232 229 N C 0.978 176.481 175.510 -0.012 0.000 0.913 229 N CA 2.225 55.267 53.050 -0.013 0.000 0.981 229 N CB -1.659 36.817 38.487 -0.017 0.000 1.077 229 N HN 0.635 nan 8.380 nan 0.000 0.589 230 K N 0.154 120.544 120.400 -0.016 0.000 2.353 230 K HA 0.589 -9.810 4.320 -24.532 0.000 0.206 230 K C 1.323 177.927 176.600 0.006 0.000 1.191 230 K CA 2.381 58.660 56.287 -0.012 0.000 0.897 230 K CB -0.283 32.198 32.500 -0.032 0.000 1.283 230 K HN 0.911 nan 8.250 nan 0.000 0.477 231 G N -0.137 108.668 108.800 0.009 0.000 2.709 231 G HA2 -0.101 -10.860 3.960 -24.532 0.000 0.228 231 G HA3 -0.101 -10.860 3.960 -24.532 0.000 0.228 231 G C -0.775 174.179 174.900 0.091 0.000 1.215 231 G CA 0.054 45.201 45.100 0.078 0.000 1.003 231 G HN 0.877 nan 8.290 nan 0.000 0.584 232 H N 0.208 119.221 119.070 -0.095 0.000 2.690 232 H HA 0.592 -9.565 4.556 -24.523 0.000 0.314 232 H C 0.307 175.588 175.328 -0.078 0.000 1.069 232 H CA 0.288 56.276 56.048 -0.100 0.000 1.436 232 H CB 1.251 30.787 29.762 -0.377 0.000 1.462 232 H HN 0.492 nan 8.280 nan 0.000 0.511 233 V N 5.312 125.182 119.914 -0.073 0.000 2.604 233 V HA 0.352 -10.247 4.120 -24.532 0.000 0.305 233 V C -0.367 175.782 176.094 0.091 0.000 1.043 233 V CA -0.869 61.427 62.300 -0.006 0.000 0.888 233 V CB 2.358 34.107 31.823 -0.124 0.000 0.995 233 V HN 0.574 nan 8.190 nan 0.000 0.429 234 L N 4.965 126.301 121.223 0.189 0.000 2.482 234 L HA 0.575 -9.804 4.340 -24.532 0.000 0.269 234 L C -1.785 175.174 176.870 0.149 0.000 0.967 234 L CA -0.616 54.357 54.840 0.221 0.000 0.851 234 L CB 1.770 44.030 42.059 0.334 0.000 1.242 234 L HN 0.500 nan 8.230 nan 0.000 0.404 235 L N 5.714 126.967 121.223 0.051 0.000 2.257 235 L HA 0.494 -9.885 4.340 -24.532 0.000 0.290 235 L C 0.205 177.032 176.870 -0.071 0.000 1.044 235 L CA -0.198 54.618 54.840 -0.039 0.000 0.810 235 L CB 0.772 42.785 42.059 -0.076 0.000 1.193 235 L HN 0.505 nan 8.230 nan 0.000 0.425 236 H N 1.780 120.713 119.070 -0.229 0.000 2.812 236 H HA 0.630 -9.534 4.556 -24.534 0.000 0.355 236 H C -0.488 174.740 175.328 -0.166 0.000 1.207 236 H CA -1.259 54.555 56.048 -0.390 0.000 1.217 236 H CB 0.840 30.031 29.762 -0.952 0.000 1.874 236 H HN 0.240 nan 8.280 nan 0.000 0.581 237 R N 1.280 121.755 120.500 -0.041 0.000 2.491 237 R HA 0.097 -10.282 4.340 -24.532 0.000 0.283 237 R C 0.515 176.857 176.300 0.071 0.000 1.072 237 R CA -0.080 56.059 56.100 0.065 0.000 1.048 237 R CB 0.079 30.534 30.300 0.258 0.000 0.983 237 R HN 0.878 nan 8.270 nan 0.000 0.450 238 T N 0.019 114.583 114.554 0.017 0.000 2.855 238 T HA 0.060 -10.309 4.350 -24.532 0.000 0.322 238 T C -1.603 173.159 174.700 0.104 0.000 1.088 238 T CA -1.179 60.931 62.100 0.018 0.000 1.104 238 T CB 0.602 69.466 68.868 -0.006 0.000 0.996 238 T HN 0.257 nan 8.240 nan 0.000 0.549 239 P HA -0.069 nan 4.420 nan 0.000 0.216 239 P C 1.290 178.627 177.300 0.061 0.000 1.150 239 P CA 1.018 64.185 63.100 0.111 0.000 0.837 239 P CB 0.044 31.800 31.700 0.093 0.000 0.786 240 E N -0.037 120.179 120.200 0.026 0.000 2.051 240 E HA -0.193 -10.562 4.350 -24.532 0.000 0.192 240 E C 1.902 178.463 176.600 -0.065 0.000 0.991 240 E CA 1.364 57.757 56.400 -0.012 0.000 0.799 240 E CB -0.840 28.850 29.700 -0.016 0.000 0.748 240 E HN 0.449 nan 8.360 nan 0.000 0.449 241 E N -1.090 119.062 120.200 -0.081 0.000 2.107 241 E HA -0.064 -10.432 4.350 -24.532 0.000 0.191 241 E C -0.114 176.143 176.600 -0.571 0.000 0.982 241 E CA 0.747 56.984 56.400 -0.272 0.000 0.809 241 E CB 0.161 29.772 29.700 -0.148 0.000 0.756 241 E HN 0.300 nan 8.360 nan 0.000 0.459 242 Y N -0.420 119.918 120.300 0.063 0.000 2.520 242 Y HA 0.144 -10.024 4.550 -24.529 0.000 0.339 242 Y C -1.977 173.976 175.900 0.089 0.000 1.113 242 Y CA -1.612 56.534 58.100 0.076 0.000 1.255 242 Y CB 1.424 39.942 38.460 0.097 0.000 1.099 242 Y HN -0.002 nan 8.280 nan 0.000 0.628 243 P HA -0.193 nan 4.420 nan 0.000 0.215 243 P C 0.863 178.240 177.300 0.130 0.000 1.153 243 P CA 1.714 64.889 63.100 0.124 0.000 0.853 243 P CB 0.642 32.384 31.700 0.071 0.000 0.788 244 E N -0.123 120.154 120.200 0.128 0.000 2.204 244 E HA -0.049 -10.418 4.350 -24.532 0.000 0.194 244 E C 2.217 178.875 176.600 0.096 0.000 0.989 244 E CA 0.847 57.304 56.400 0.095 0.000 0.824 244 E CB -0.835 28.913 29.700 0.081 0.000 0.756 244 E HN 0.285 nan 8.360 nan 0.000 0.477 245 S N 0.407 116.200 115.700 0.155 0.000 2.404 245 S HA 0.091 -10.158 4.470 -24.532 0.000 0.223 245 S C 2.004 176.745 174.600 0.236 0.000 1.040 245 S CA 0.601 58.890 58.200 0.148 0.000 0.957 245 S CB 0.053 63.356 63.200 0.172 0.000 0.826 245 S HN 0.377 nan 8.310 nan 0.000 0.491 246 A N 2.046 125.039 122.820 0.289 0.000 1.933 246 A HA -0.122 -10.521 4.320 -24.532 0.000 0.218 246 A C 1.941 179.629 177.584 0.175 0.000 1.175 246 A CA 1.447 53.670 52.037 0.309 0.000 0.628 246 A CB -0.421 18.752 19.000 0.288 0.000 0.814 246 A HN 0.439 nan 8.150 nan 0.000 0.444 247 K N -0.566 119.904 120.400 0.117 0.000 2.209 247 K HA -0.034 -10.433 4.320 -24.532 0.000 0.204 247 K C 1.772 178.380 176.600 0.014 0.000 1.048 247 K CA 1.183 57.506 56.287 0.059 0.000 0.940 247 K CB -0.258 32.270 32.500 0.046 0.000 0.729 247 K HN 0.306 nan 8.250 nan 0.000 0.451 248 V N 0.341 120.246 119.914 -0.015 0.000 2.323 248 V HA -0.224 -10.823 4.120 -24.532 0.000 0.244 248 V C 1.687 177.679 176.094 -0.169 0.000 1.041 248 V CA 1.558 63.788 62.300 -0.117 0.000 1.025 248 V CB -0.420 31.283 31.823 -0.200 0.000 0.656 248 V HN 0.248 nan 8.190 nan 0.000 0.451 249 Y N 0.005 120.217 120.300 -0.147 0.000 2.333 249 Y HA -0.201 -10.373 4.550 -24.536 0.000 0.290 249 Y C 2.544 178.305 175.900 -0.231 0.000 1.144 249 Y CA 1.517 59.463 58.100 -0.256 0.000 1.228 249 Y CB -0.096 38.054 38.460 -0.517 0.000 0.985 249 Y HN 0.235 nan 8.280 nan 0.000 0.542 250 E N 0.939 121.132 120.200 -0.012 0.000 2.204 250 E HA -0.172 -10.541 4.350 -24.532 0.000 0.195 250 E C 1.509 178.107 176.600 -0.004 0.000 0.990 250 E CA 1.237 57.637 56.400 0.001 0.000 0.821 250 E CB -0.110 29.607 29.700 0.029 0.000 0.750 250 E HN 0.349 nan 8.360 nan 0.000 0.477 251 K N -0.567 119.816 120.400 -0.028 0.000 2.439 251 K HA 0.066 -10.333 4.320 -24.532 0.000 0.197 251 K C 0.120 176.703 176.600 -0.028 0.000 1.041 251 K CA 0.114 56.384 56.287 -0.028 0.000 0.970 251 K CB 0.053 32.527 32.500 -0.044 0.000 0.773 251 K HN 0.106 nan 8.250 nan 0.000 0.479 252 L N 2.009 123.206 121.223 -0.044 0.000 2.363 252 L HA 0.083 -10.296 4.340 -24.532 0.000 0.286 252 L C 1.069 177.973 176.870 0.058 0.000 1.106 252 L CA -0.242 54.575 54.840 -0.038 0.000 0.859 252 L CB 0.541 42.481 42.059 -0.198 0.000 1.223 252 L HN -0.084 nan 8.230 nan 0.000 0.446 253 K N 1.067 121.509 120.400 0.070 0.000 2.426 253 K HA 0.025 -10.373 4.320 -24.532 0.000 0.193 253 K C 0.610 177.270 176.600 0.102 0.000 1.028 253 K CA 0.462 56.795 56.287 0.077 0.000 1.047 253 K CB 0.320 32.845 32.500 0.042 0.000 0.821 253 K HN 0.531 nan 8.250 nan 0.000 0.513 254 D N 0.047 120.546 120.400 0.165 0.000 2.339 254 D HA -0.004 -10.083 4.640 -24.532 0.000 0.217 254 D C -0.379 175.957 176.300 0.059 0.000 1.050 254 D CA 0.367 54.409 54.000 0.070 0.000 0.856 254 D CB 0.308 41.080 40.800 -0.047 0.000 0.922 254 D HN 0.169 nan 8.370 nan 0.000 0.518 255 H N 0.130 119.243 119.070 0.071 0.000 2.505 255 H HA 0.272 -9.893 4.556 -24.536 0.000 0.338 255 H C 0.007 175.405 175.328 0.116 0.000 1.057 255 H CA -0.526 55.616 56.048 0.156 0.000 1.202 255 H CB 1.421 31.312 29.762 0.215 0.000 1.466 255 H HN -0.121 nan 8.280 nan 0.000 0.499 256 M N 4.857 124.574 119.600 0.194 0.000 2.292 256 M HA 0.148 -10.091 4.480 -24.532 0.000 0.342 256 M C -1.170 175.228 176.300 0.164 0.000 1.538 256 M CA -0.097 55.281 55.300 0.131 0.000 1.163 256 M CB -0.142 32.500 32.600 0.071 0.000 1.823 256 M HN 0.502 nan 8.290 nan 0.000 0.462 257 L N 7.572 128.899 121.223 0.174 0.000 2.278 257 L HA 0.384 -9.995 4.340 -24.532 0.000 0.287 257 L C -0.521 176.480 176.870 0.217 0.000 1.072 257 L CA -0.194 54.796 54.840 0.251 0.000 0.819 257 L CB 0.390 42.596 42.059 0.245 0.000 1.176 257 L HN 0.691 nan 8.230 nan 0.000 0.435 258 I N 5.446 126.097 120.570 0.135 0.000 2.405 258 I HA 0.309 -10.240 4.170 -24.532 0.000 0.280 258 I C -2.266 173.674 176.117 -0.296 0.000 1.027 258 I CA -2.044 59.232 61.300 -0.041 0.000 1.161 258 I CB 1.539 39.508 38.000 -0.053 0.000 1.300 258 I HN 0.296 nan 8.210 nan 0.000 0.463 259 P HA 0.152 nan 4.420 nan 0.000 0.271 259 P C -0.819 176.314 177.300 -0.278 0.000 1.216 259 P CA -0.102 62.666 63.100 -0.553 0.000 0.776 259 P CB 0.965 32.509 31.700 -0.260 0.000 0.881 260 V N 2.146 121.921 119.914 -0.232 0.000 2.610 260 V HA 0.224 -10.375 4.120 -24.532 0.000 0.298 260 V C 0.031 176.117 176.094 -0.014 0.000 1.067 260 V CA -0.687 61.568 62.300 -0.076 0.000 0.894 260 V CB 1.728 33.538 31.823 -0.023 0.000 1.015 260 V HN 0.633 nan 8.190 nan 0.000 0.432 261 S N 5.653 121.358 115.700 0.008 0.000 2.576 261 S HA 0.570 -9.679 4.470 -24.532 0.000 0.276 261 S C 0.070 174.699 174.600 0.048 0.000 1.339 261 S CA -0.346 57.871 58.200 0.028 0.000 1.039 261 S CB 1.110 64.319 63.200 0.016 0.000 0.902 261 S HN 0.631 nan 8.310 nan 0.000 0.516 262 M N 2.253 121.886 119.600 0.056 0.000 3.056 262 M HA 0.101 -10.137 4.480 -24.532 0.000 0.457 262 M C 1.332 177.667 176.300 0.057 0.000 1.407 262 M CA 0.024 55.356 55.300 0.053 0.000 0.797 262 M CB -0.266 32.364 32.600 0.050 0.000 1.522 262 M HN 0.953 nan 8.290 nan 0.000 0.531 263 S N 0.210 115.938 115.700 0.046 0.000 2.359 263 S HA -0.134 -10.383 4.470 -24.532 0.000 0.224 263 S C 1.456 176.077 174.600 0.036 0.000 1.035 263 S CA 1.261 59.482 58.200 0.034 0.000 1.018 263 S CB -0.167 63.035 63.200 0.002 0.000 0.876 263 S HN 0.407 nan 8.310 nan 0.000 0.448 264 E N 1.778 122.000 120.200 0.037 0.000 2.031 264 E HA -0.005 -10.374 4.350 -24.532 0.000 0.193 264 E C 2.231 178.870 176.600 0.064 0.000 0.994 264 E CA 1.032 57.457 56.400 0.041 0.000 0.800 264 E CB -0.593 29.129 29.700 0.036 0.000 0.752 264 E HN 0.538 nan 8.360 nan 0.000 0.447 265 L N 0.683 121.960 121.223 0.090 0.000 2.291 265 L HA -0.093 -10.472 4.340 -24.532 0.000 0.214 265 L C 2.445 179.363 176.870 0.080 0.000 1.120 265 L CA 0.737 55.675 54.840 0.163 0.000 0.799 265 L CB -0.306 41.910 42.059 0.262 0.000 0.925 265 L HN 0.176 nan 8.230 nan 0.000 0.446 266 E N 0.781 121.004 120.200 0.039 0.000 2.268 266 E HA -0.196 -10.565 4.350 -24.532 0.000 0.195 266 E C 1.881 178.485 176.600 0.007 0.000 0.995 266 E CA 0.674 57.076 56.400 0.004 0.000 0.836 266 E CB 0.233 29.962 29.700 0.050 0.000 0.763 266 E HN 0.405 nan 8.360 nan 0.000 0.491 267 K N 0.085 120.502 120.400 0.029 0.000 2.209 267 K HA -0.098 -10.497 4.320 -24.532 0.000 0.204 267 K C 1.202 177.815 176.600 0.021 0.000 1.048 267 K CA 1.245 57.548 56.287 0.026 0.000 0.940 267 K CB 0.180 32.698 32.500 0.029 0.000 0.729 267 K HN 0.128 nan 8.250 nan 0.000 0.451 268 V N -1.184 118.744 119.914 0.023 0.000 2.737 268 V HA 0.178 -10.421 4.120 -24.532 0.000 0.320 268 V C -0.917 175.108 176.094 -0.114 0.000 1.174 268 V CA -0.723 61.587 62.300 0.018 0.000 1.355 268 V CB -0.219 31.677 31.823 0.122 0.000 1.558 268 V HN 0.186 nan 8.190 nan 0.000 0.618 269 D N 0.399 120.722 120.400 -0.127 0.000 2.860 269 D HA -0.163 -10.242 4.640 -24.532 0.000 0.229 269 D C 0.743 176.779 176.300 -0.440 0.000 1.169 269 D CA 1.612 55.490 54.000 -0.202 0.000 0.737 269 D CB -1.120 39.595 40.800 -0.141 0.000 1.080 269 D HN 0.939 nan 8.370 nan 0.000 0.424 270 G N 0.061 108.536 108.800 -0.542 0.000 2.384 270 G HA2 0.567 -10.191 3.960 -24.532 0.000 0.316 270 G HA3 0.567 -10.191 3.960 -24.532 0.000 0.316 270 G C 0.393 175.106 174.900 -0.312 0.000 1.160 270 G CA -0.609 43.989 45.100 -0.836 0.000 0.936 270 G HN 0.124 nan 8.290 nan 0.000 0.455 271 L N 1.824 122.900 121.223 -0.245 0.000 2.492 271 L HA 0.431 -9.948 4.340 -24.532 0.000 0.263 271 L C 1.706 178.544 176.870 -0.053 0.000 1.062 271 L CA -1.079 53.701 54.840 -0.099 0.000 0.817 271 L CB 0.905 42.917 42.059 -0.079 0.000 1.441 271 L HN 0.383 nan 8.230 nan 0.000 0.493 272 L N -0.090 121.139 121.223 0.011 0.000 1.956 272 L HA -0.237 -10.616 4.340 -24.532 0.000 0.216 272 L C 2.753 179.710 176.870 0.144 0.000 1.073 272 L CA 2.315 57.215 54.840 0.099 0.000 0.762 272 L CB -0.939 41.212 42.059 0.152 0.000 0.889 272 L HN 0.986 nan 8.230 nan 0.000 0.433 273 T N -3.520 111.099 114.554 0.108 0.000 2.737 273 T HA -0.207 -10.576 4.350 -24.532 0.000 0.269 273 T C 1.924 176.686 174.700 0.103 0.000 1.040 273 T CA 1.652 63.821 62.100 0.114 0.000 1.142 273 T CB -0.654 68.257 68.868 0.071 0.000 0.861 273 T HN 0.279 nan 8.240 nan 0.000 0.456 274 S N 0.870 116.595 115.700 0.041 0.000 2.387 274 S HA -0.121 -10.370 4.470 -24.532 0.000 0.230 274 S C 2.041 176.737 174.600 0.160 0.000 1.035 274 S CA 1.264 59.495 58.200 0.051 0.000 1.014 274 S CB -0.905 62.250 63.200 -0.076 0.000 0.836 274 S HN 0.715 nan 8.310 nan 0.000 0.466 275 C N 2.420 121.785 119.300 0.108 0.000 2.546 275 C HA 0.366 -9.893 4.460 -24.532 0.000 0.275 275 C C 1.248 176.371 174.990 0.221 0.000 1.393 275 C CA -0.231 58.829 59.018 0.070 0.000 1.703 275 C CB -2.011 25.445 27.740 -0.473 0.000 1.710 275 C HN 0.642 nan 8.230 nan 0.000 0.581 276 S N -1.740 114.102 115.700 0.237 0.000 2.578 276 S HA 0.594 -9.655 4.470 -24.532 0.000 0.272 276 S C -1.431 173.253 174.600 0.139 0.000 1.145 276 S CA -0.593 57.734 58.200 0.211 0.000 0.835 276 S CB 1.097 64.455 63.200 0.262 0.000 1.104 276 S HN -0.097 nan 8.310 nan 0.000 0.458 277 V N 2.286 122.263 119.914 0.104 0.000 2.384 277 V HA 0.485 -10.114 4.120 -24.532 0.000 0.287 277 V C -0.583 175.546 176.094 0.059 0.000 1.020 277 V CA -0.633 61.714 62.300 0.078 0.000 0.850 277 V CB 1.137 33.002 31.823 0.069 0.000 0.987 277 V HN 0.828 nan 8.190 nan 0.000 0.436 278 L N 6.251 127.500 121.223 0.043 0.000 2.265 278 L HA 0.568 -9.811 4.340 -24.532 0.000 0.289 278 L C -0.685 176.194 176.870 0.016 0.000 1.033 278 L CA -0.276 54.576 54.840 0.019 0.000 0.814 278 L CB 1.166 43.216 42.059 -0.014 0.000 1.203 278 L HN 0.461 nan 8.230 nan 0.000 0.423 279 I N 2.955 123.544 120.570 0.032 0.000 2.460 279 I HA 0.271 -10.278 4.170 -24.532 0.000 0.298 279 I C 0.070 176.200 176.117 0.021 0.000 0.989 279 I CA -0.209 61.099 61.300 0.013 0.000 1.173 279 I CB 1.680 39.672 38.000 -0.012 0.000 1.338 279 I HN 0.432 nan 8.210 nan 0.000 0.456 280 N N 4.696 123.395 118.700 -0.001 0.000 2.626 280 N HA 0.250 -9.729 4.740 -24.532 0.000 0.242 280 N C -0.962 174.545 175.510 -0.004 0.000 1.005 280 N CA -0.598 52.458 53.050 0.010 0.000 0.905 280 N CB 0.601 39.088 38.487 -0.000 0.000 1.128 280 N HN 0.463 nan 8.380 nan 0.000 0.512 281 K N 2.015 122.407 120.400 -0.013 0.000 2.253 281 K HA 0.486 -9.913 4.320 -24.532 0.000 0.277 281 K C -0.019 176.589 176.600 0.013 0.000 1.053 281 K CA -0.394 55.862 56.287 -0.051 0.000 0.892 281 K CB 0.410 32.787 32.500 -0.204 0.000 1.102 281 K HN 0.476 nan 8.250 nan 0.000 0.469 282 K N 0.000 120.407 120.400 0.012 0.000 2.780 282 K HA 0.000 -10.399 4.320 -24.532 0.000 0.191 282 K CA 0.000 56.301 56.287 0.023 0.000 0.838 282 K CB 0.000 32.514 32.500 0.023 0.000 1.064 282 K HN 0.000 nan 8.250 nan 0.000 0.543