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 2qme_1_A DATA FIRST_RESID 1 DATA SEQUENCE MQAIKCVVVG DGAVGKTCLL ISYTTNAFPG EYIPTVFDNY SANVMVDGKP DATA SEQUENCE VNLGLWDTAG QEDYDRLRPL SYPQTDVFLI CFSLVSPASF ENVRAKWYPE DATA SEQUENCE VRHHCPHTPI LLVGTKLDLR DDKDTIERLR DKKLAPITYP QGLAMAREIG DATA SEQUENCE SVKYLECSAL TQRGLKTVFD EAIRAVLG VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.312 176.300 0.021 0.000 1.140 1 M CA 0.000 55.309 55.300 0.015 0.000 0.988 1 M CB 0.000 32.607 32.600 0.012 0.000 1.302 2 Q N 2.677 122.490 119.800 0.022 0.000 2.333 2 Q HA 0.574 4.913 4.340 -0.001 0.000 0.299 2 Q C -1.257 174.762 176.000 0.031 0.000 1.067 2 Q CA 1.130 56.949 55.803 0.027 0.000 0.943 2 Q CB 0.936 29.690 28.738 0.027 0.000 1.233 2 Q HN 0.636 nan 8.270 nan 0.000 0.401 3 A N 4.581 127.424 122.820 0.037 0.000 2.435 3 A HA 0.768 5.087 4.320 -0.001 0.000 0.304 3 A C -1.236 176.379 177.584 0.052 0.000 1.064 3 A CA -0.740 51.324 52.037 0.045 0.000 0.727 3 A CB 1.181 20.211 19.000 0.050 0.000 1.284 3 A HN 0.746 nan 8.150 nan 0.000 0.415 4 I N 1.254 121.860 120.570 0.059 0.000 2.498 4 I HA 0.367 4.537 4.170 -0.001 0.000 0.290 4 I C -0.270 175.897 176.117 0.083 0.000 1.032 4 I CA -0.545 60.792 61.300 0.063 0.000 1.073 4 I CB 2.302 40.338 38.000 0.060 0.000 1.251 4 I HN 0.739 nan 8.210 nan 0.000 0.426 5 K N 5.969 126.423 120.400 0.090 0.000 2.240 5 K HA 0.488 4.807 4.320 -0.001 0.000 0.271 5 K C -1.329 175.317 176.600 0.075 0.000 1.018 5 K CA -0.355 56.022 56.287 0.150 0.000 0.874 5 K CB 1.414 34.014 32.500 0.166 0.000 1.098 5 K HN 0.680 nan 8.250 nan 0.000 0.458 6 C N 5.220 124.594 119.300 0.123 0.000 2.369 6 C HA 0.627 5.087 4.460 -0.001 0.000 0.322 6 C C -0.963 174.079 174.990 0.087 0.000 1.258 6 C CA -0.446 58.594 59.018 0.036 0.000 1.487 6 C CB 0.417 28.203 27.740 0.077 0.000 2.165 6 C HN 0.633 nan 8.230 nan 0.000 0.483 7 V N 6.643 126.505 119.914 -0.087 0.000 2.513 7 V HA 0.573 4.692 4.120 -0.001 0.000 0.299 7 V C -0.244 175.916 176.094 0.109 0.000 1.035 7 V CA -0.422 61.895 62.300 0.029 0.000 0.889 7 V CB 1.781 33.551 31.823 -0.088 0.000 0.988 7 V HN 0.723 nan 8.190 nan 0.000 0.440 8 V N 5.646 125.645 119.914 0.141 0.000 2.409 8 V HA 0.697 4.817 4.120 -0.001 0.000 0.291 8 V C -0.168 175.959 176.094 0.053 0.000 1.020 8 V CA -0.449 61.904 62.300 0.089 0.000 0.848 8 V CB 1.698 33.561 31.823 0.067 0.000 0.990 8 V HN 0.780 nan 8.190 nan 0.000 0.430 9 V N 1.856 121.749 119.914 -0.035 0.000 3.102 9 V HA 1.167 5.286 4.120 -0.001 0.000 0.312 9 V C -0.045 175.643 176.094 -0.675 0.000 1.135 9 V CA -0.045 62.079 62.300 -0.294 0.000 1.022 9 V CB 1.710 33.443 31.823 -0.150 0.000 1.056 9 V HN 1.525 nan 8.190 nan 0.000 0.436 10 G N 0.637 108.586 108.800 -1.419 0.000 2.361 10 G HA2 0.320 4.280 3.960 -0.001 0.000 0.305 10 G HA3 0.320 4.280 3.960 -0.001 0.000 0.305 10 G C -1.670 172.833 174.900 -0.662 0.000 1.367 10 G CA -0.546 43.716 45.100 -1.397 0.000 0.951 10 G HN 0.954 nan 8.290 nan 0.000 0.615 11 D N -0.089 120.316 120.400 0.008 0.000 2.390 11 D HA 0.440 5.079 4.640 -0.001 0.000 0.236 11 D C 1.404 177.825 176.300 0.202 0.000 1.189 11 D CA 1.285 55.493 54.000 0.347 0.000 0.887 11 D CB 0.471 41.490 40.800 0.364 0.000 1.198 11 D HN 0.803 nan 8.370 nan 0.000 0.444 12 G N -0.335 108.619 108.800 0.256 0.000 2.474 12 G HA2 0.321 4.281 3.960 -0.001 0.000 0.233 12 G HA3 0.321 4.281 3.960 -0.001 0.000 0.233 12 G C 0.785 175.794 174.900 0.182 0.000 1.278 12 G CA 0.259 45.496 45.100 0.227 0.000 0.861 12 G HN 0.938 nan 8.290 nan 0.000 0.567 13 A N -0.036 122.875 122.820 0.152 0.000 3.153 13 A HA -0.230 4.089 4.320 -0.001 0.000 0.265 13 A C 1.985 179.529 177.584 -0.066 0.000 1.212 13 A CA 2.377 54.397 52.037 -0.028 0.000 1.018 13 A CB -2.249 16.793 19.000 0.071 0.000 1.130 13 A HN 2.233 nan 8.150 nan 0.000 0.873 14 V N -3.730 116.179 119.914 -0.009 0.000 2.719 14 V HA 0.475 4.595 4.120 -0.001 0.000 0.252 14 V C 1.947 178.006 176.094 -0.058 0.000 1.065 14 V CA 1.722 64.013 62.300 -0.015 0.000 1.086 14 V CB -0.256 31.573 31.823 0.010 0.000 0.700 14 V HN 2.520 nan 8.190 nan 0.000 0.467 15 G N -0.016 108.739 108.800 -0.075 0.000 2.147 15 G HA2 -0.175 3.785 3.960 -0.001 0.000 0.128 15 G HA3 -0.175 3.785 3.960 -0.001 0.000 0.128 15 G C 0.484 175.356 174.900 -0.046 0.000 1.026 15 G CA 0.233 45.291 45.100 -0.070 0.000 0.693 15 G HN 0.463 nan 8.290 nan 0.000 0.499 16 K N -0.235 120.141 120.400 -0.039 0.000 2.009 16 K HA -0.085 4.235 4.320 -0.001 0.000 0.210 16 K C 2.544 179.155 176.600 0.019 0.000 1.049 16 K CA 1.963 58.243 56.287 -0.011 0.000 0.929 16 K CB -0.294 32.195 32.500 -0.018 0.000 0.714 16 K HN 0.310 nan 8.250 nan 0.000 0.440 17 T N 0.992 115.549 114.554 0.005 0.000 2.708 17 T HA -0.153 4.196 4.350 -0.001 0.000 0.266 17 T C 2.195 176.840 174.700 -0.091 0.000 1.037 17 T CA 1.228 63.330 62.100 0.003 0.000 1.146 17 T CB -0.424 68.454 68.868 0.017 0.000 0.865 17 T HN 0.297 nan 8.240 nan 0.000 0.435 18 C N 0.987 120.193 119.300 -0.157 0.000 2.425 18 C HA 0.016 4.475 4.460 -0.001 0.000 0.277 18 C C 2.640 177.581 174.990 -0.081 0.000 1.280 18 C CA 0.257 59.111 59.018 -0.272 0.000 1.744 18 C CB -1.407 26.094 27.740 -0.398 0.000 1.989 18 C HN 0.526 nan 8.230 nan 0.000 0.491 19 L N 0.613 121.845 121.223 0.015 0.000 1.989 19 L HA -0.160 4.179 4.340 -0.001 0.000 0.211 19 L C 2.356 179.326 176.870 0.168 0.000 1.071 19 L CA 2.014 56.926 54.840 0.120 0.000 0.749 19 L CB -0.563 41.560 42.059 0.106 0.000 0.890 19 L HN 0.295 nan 8.230 nan 0.000 0.431 20 L N -1.000 120.294 121.223 0.118 0.000 2.056 20 L HA -0.204 4.135 4.340 -0.001 0.000 0.207 20 L C 2.451 179.226 176.870 -0.158 0.000 1.078 20 L CA 0.756 55.629 54.840 0.055 0.000 0.749 20 L CB -0.537 41.581 42.059 0.098 0.000 0.901 20 L HN 0.310 nan 8.230 nan 0.000 0.433 21 I N -0.956 119.473 120.570 -0.235 0.000 2.286 21 I HA -0.211 3.959 4.170 -0.001 0.000 0.245 21 I C 2.766 178.770 176.117 -0.188 0.000 1.104 21 I CA 1.250 62.359 61.300 -0.318 0.000 1.397 21 I CB -1.122 36.677 38.000 -0.336 0.000 1.072 21 I HN 0.197 nan 8.210 nan 0.000 0.417 22 S N 0.230 115.879 115.700 -0.085 0.000 2.368 22 S HA -0.248 4.221 4.470 -0.001 0.000 0.225 22 S C 2.231 176.827 174.600 -0.006 0.000 1.030 22 S CA 1.275 59.483 58.200 0.012 0.000 0.999 22 S CB -0.462 62.829 63.200 0.152 0.000 0.844 22 S HN 0.450 nan 8.310 nan 0.000 0.459 23 Y N 2.497 122.712 120.300 -0.143 0.000 2.145 23 Y HA -0.120 4.428 4.550 -0.003 0.000 0.286 23 Y C 2.725 178.453 175.900 -0.287 0.000 1.145 23 Y CA 2.391 60.344 58.100 -0.246 0.000 1.148 23 Y CB -1.077 37.058 38.460 -0.541 0.000 0.981 23 Y HN 0.465 nan 8.280 nan 0.000 0.507 24 T N -3.949 110.338 114.554 -0.445 0.000 3.043 24 T HA -0.044 4.305 4.350 -0.001 0.000 0.263 24 T C 1.483 175.969 174.700 -0.356 0.000 1.094 24 T CA 1.323 63.122 62.100 -0.502 0.000 1.127 24 T CB -0.682 67.976 68.868 -0.350 0.000 0.905 24 T HN 0.511 nan 8.240 nan 0.000 0.490 25 T N -1.957 112.434 114.554 -0.272 0.000 2.975 25 T HA 0.216 4.565 4.350 -0.001 0.000 0.261 25 T C 0.843 175.458 174.700 -0.143 0.000 0.984 25 T CA 0.124 62.108 62.100 -0.195 0.000 0.911 25 T CB -0.138 68.624 68.868 -0.176 0.000 1.127 25 T HN 0.243 nan 8.240 nan 0.000 0.514 26 N N 1.257 119.879 118.700 -0.131 0.000 2.778 26 N HA -0.127 4.612 4.740 -0.001 0.000 0.249 26 N C -0.027 175.470 175.510 -0.021 0.000 1.069 26 N CA 1.061 54.071 53.050 -0.067 0.000 0.831 26 N CB -1.569 36.875 38.487 -0.072 0.000 1.142 26 N HN 0.914 nan 8.380 nan 0.000 0.573 27 A N 0.159 122.962 122.820 -0.029 0.000 2.318 27 A HA 0.668 4.988 4.320 -0.001 0.000 0.324 27 A C -0.559 177.051 177.584 0.042 0.000 1.170 27 A CA -0.564 51.478 52.037 0.009 0.000 0.810 27 A CB 0.737 19.720 19.000 -0.029 0.000 1.198 27 A HN 0.190 nan 8.150 nan 0.000 0.484 28 F N 4.140 124.062 119.950 -0.048 0.000 2.405 28 F HA 0.567 5.096 4.527 0.002 0.000 0.355 28 F C -2.010 173.770 175.800 -0.033 0.000 1.121 28 F CA -2.018 55.959 58.000 -0.040 0.000 1.112 28 F CB 0.948 39.930 39.000 -0.030 0.000 1.126 28 F HN 0.387 nan 8.300 nan 0.000 0.481 29 P HA 0.100 nan 4.420 nan 0.000 0.262 29 P C 0.550 177.766 177.300 -0.141 0.000 1.182 29 P CA 0.372 63.283 63.100 -0.315 0.000 0.761 29 P CB 0.917 32.381 31.700 -0.394 0.000 0.795 30 G N 1.178 109.979 108.800 0.003 0.000 2.464 30 G HA2 0.116 4.075 3.960 -0.001 0.000 0.217 30 G HA3 0.116 4.075 3.960 -0.001 0.000 0.217 30 G C 0.556 175.503 174.900 0.079 0.000 1.138 30 G CA 0.530 45.680 45.100 0.083 0.000 0.793 30 G HN 0.730 nan 8.290 nan 0.000 0.539 31 E N -0.700 119.528 120.200 0.046 0.000 2.222 31 E HA 0.581 4.930 4.350 -0.001 0.000 0.267 31 E C -1.370 175.309 176.600 0.133 0.000 0.963 31 E CA -1.241 55.209 56.400 0.083 0.000 0.837 31 E CB 1.338 31.072 29.700 0.057 0.000 1.183 31 E HN 0.160 nan 8.360 nan 0.000 0.403 32 Y N 1.532 121.838 120.300 0.010 0.000 2.491 32 Y HA 0.540 5.088 4.550 -0.003 0.000 0.334 32 Y C -0.951 174.960 175.900 0.018 0.000 0.969 32 Y CA -2.046 56.061 58.100 0.012 0.000 1.241 32 Y CB -0.264 38.216 38.460 0.033 0.000 1.105 32 Y HN 0.449 nan 8.280 nan 0.000 0.503 33 I N 9.207 129.927 120.570 0.251 0.000 2.405 33 I HA 0.324 4.494 4.170 -0.001 0.000 0.280 33 I C -2.141 174.064 176.117 0.146 0.000 1.027 33 I CA -1.933 59.426 61.300 0.098 0.000 1.161 33 I CB 1.196 39.236 38.000 0.067 0.000 1.300 33 I HN 0.461 nan 8.210 nan 0.000 0.463 34 P HA 0.078 nan 4.420 nan 0.000 0.265 34 P C -0.272 177.098 177.300 0.116 0.000 1.193 34 P CA 0.059 63.252 63.100 0.154 0.000 0.765 34 P CB 0.394 32.151 31.700 0.094 0.000 0.823 35 T N 1.503 116.128 114.554 0.118 0.000 2.909 35 T HA 0.207 4.556 4.350 -0.001 0.000 0.289 35 T C 1.369 176.056 174.700 -0.021 0.000 1.005 35 T CA -0.535 61.600 62.100 0.058 0.000 1.084 35 T CB 1.117 70.020 68.868 0.057 0.000 0.975 35 T HN 0.003 nan 8.240 nan 0.000 0.509 36 V N 1.140 120.999 119.914 -0.093 0.000 2.635 36 V HA 0.423 4.543 4.120 -0.001 0.000 0.233 36 V C -0.054 175.993 176.094 -0.078 0.000 1.097 36 V CA 0.428 62.543 62.300 -0.308 0.000 1.134 36 V CB -0.022 31.616 31.823 -0.308 0.000 0.841 36 V HN 0.849 nan 8.190 nan 0.000 0.496 37 F N 0.192 120.052 119.950 -0.150 0.000 2.623 37 F HA 0.518 5.066 4.527 0.034 0.000 0.323 37 F C -1.955 173.805 175.800 -0.066 0.000 1.158 37 F CA -0.679 57.278 58.000 -0.073 0.000 1.030 37 F CB 1.628 40.588 39.000 -0.066 0.000 1.280 37 F HN 0.084 nan 8.300 nan 0.000 0.474 38 D N 4.744 125.020 120.400 -0.208 0.000 2.819 38 D HA 0.188 4.827 4.640 -0.001 0.000 0.232 38 D C -1.653 174.219 176.300 -0.713 0.000 1.160 38 D CA -0.612 53.190 54.000 -0.330 0.000 0.858 38 D CB 2.664 43.236 40.800 -0.381 0.000 1.610 38 D HN 0.627 nan 8.370 nan 0.000 0.481 39 N N 1.938 120.204 118.700 -0.724 0.000 2.342 39 N HA 0.313 5.052 4.740 -0.001 0.000 0.293 39 N C -1.471 173.479 175.510 -0.934 0.000 1.026 39 N CA -0.281 52.147 53.050 -1.037 0.000 0.857 39 N CB 1.395 39.164 38.487 -1.196 0.000 1.256 39 N HN 0.222 nan 8.380 nan 0.000 0.484 40 Y N 0.443 120.487 120.300 -0.427 0.000 2.549 40 Y HA 0.477 5.036 4.550 0.015 0.000 0.339 40 Y C 0.374 176.094 175.900 -0.301 0.000 1.053 40 Y CA -0.942 56.989 58.100 -0.283 0.000 1.105 40 Y CB 1.834 40.172 38.460 -0.202 0.000 1.258 40 Y HN 0.357 nan 8.280 nan 0.000 0.478 41 S N 0.937 116.610 115.700 -0.046 0.000 2.526 41 S HA 0.952 5.421 4.470 -0.001 0.000 0.293 41 S C -1.232 173.333 174.600 -0.058 0.000 1.092 41 S CA -0.141 58.011 58.200 -0.080 0.000 0.980 41 S CB 1.105 64.254 63.200 -0.085 0.000 1.048 41 S HN 1.112 nan 8.310 nan 0.000 0.483 42 A N 3.412 126.196 122.820 -0.059 0.000 2.606 42 A HA 0.759 5.079 4.320 -0.001 0.000 0.293 42 A C -1.557 175.996 177.584 -0.051 0.000 1.082 42 A CA -0.932 51.057 52.037 -0.080 0.000 0.685 42 A CB 1.310 20.229 19.000 -0.135 0.000 1.284 42 A HN 0.743 nan 8.150 nan 0.000 0.408 43 N N -0.039 118.626 118.700 -0.058 0.000 2.370 43 N HA 0.668 5.407 4.740 -0.001 0.000 0.303 43 N C -0.703 174.788 175.510 -0.033 0.000 1.103 43 N CA -0.220 52.811 53.050 -0.032 0.000 0.848 43 N CB 2.048 40.517 38.487 -0.030 0.000 1.235 43 N HN 0.965 nan 8.380 nan 0.000 0.496 44 V N -1.366 118.549 119.914 0.001 0.000 2.962 44 V HA 0.591 4.710 4.120 -0.001 0.000 0.313 44 V C -0.268 175.836 176.094 0.016 0.000 1.099 44 V CA -1.032 61.276 62.300 0.012 0.000 0.971 44 V CB 2.248 34.107 31.823 0.060 0.000 1.028 44 V HN 0.383 nan 8.190 nan 0.000 0.430 45 M N 3.006 122.614 119.600 0.013 0.000 2.144 45 M HA 0.537 5.017 4.480 -0.001 0.000 0.356 45 M C -0.726 175.589 176.300 0.025 0.000 1.217 45 M CA -0.339 54.969 55.300 0.014 0.000 1.087 45 M CB 1.089 33.693 32.600 0.007 0.000 1.609 45 M HN 0.611 nan 8.290 nan 0.000 0.467 46 V N 4.273 124.202 119.914 0.026 0.000 2.349 46 V HA 0.241 4.361 4.120 -0.001 0.000 0.284 46 V C -0.326 175.781 176.094 0.023 0.000 1.014 46 V CA -0.684 61.634 62.300 0.030 0.000 0.826 46 V CB 1.238 33.081 31.823 0.035 0.000 1.009 46 V HN 0.900 nan 8.190 nan 0.000 0.431 47 D N 4.325 124.737 120.400 0.021 0.000 2.708 47 D HA -0.191 4.449 4.640 -0.001 0.000 0.236 47 D C 1.316 177.624 176.300 0.014 0.000 1.146 47 D CA 1.779 55.789 54.000 0.017 0.000 0.662 47 D CB -1.143 39.667 40.800 0.017 0.000 1.059 47 D HN 1.407 nan 8.370 nan 0.000 0.428 48 G N -0.911 107.896 108.800 0.012 0.000 2.157 48 G HA2 -0.341 3.619 3.960 -0.001 0.000 0.248 48 G HA3 -0.341 3.619 3.960 -0.001 0.000 0.248 48 G C 0.198 175.104 174.900 0.009 0.000 0.979 48 G CA 0.590 45.695 45.100 0.009 0.000 0.650 48 G HN 0.513 nan 8.290 nan 0.000 0.529 49 K N 0.838 121.245 120.400 0.012 0.000 2.422 49 K HA 0.539 4.859 4.320 -0.001 0.000 0.251 49 K C -2.800 173.808 176.600 0.013 0.000 0.933 49 K CA -2.103 54.191 56.287 0.012 0.000 0.798 49 K CB 3.256 35.764 32.500 0.014 0.000 1.238 49 K HN 0.006 nan 8.250 nan 0.000 0.428 50 P HA 0.172 nan 4.420 nan 0.000 0.279 50 P C -0.810 176.499 177.300 0.016 0.000 1.239 50 P CA -0.449 62.657 63.100 0.010 0.000 0.789 50 P CB 1.076 32.779 31.700 0.004 0.000 0.933 51 V N 3.359 123.285 119.914 0.020 0.000 2.588 51 V HA 0.328 4.448 4.120 -0.001 0.000 0.304 51 V C 0.376 176.485 176.094 0.025 0.000 1.042 51 V CA -0.799 61.517 62.300 0.027 0.000 0.877 51 V CB 1.767 33.613 31.823 0.038 0.000 0.996 51 V HN 0.612 nan 8.190 nan 0.000 0.425 52 N N 4.619 123.333 118.700 0.023 0.000 2.444 52 N HA 0.399 5.138 4.740 -0.001 0.000 0.271 52 N C -1.106 174.421 175.510 0.028 0.000 1.069 52 N CA -0.484 52.576 53.050 0.017 0.000 0.965 52 N CB 0.994 39.488 38.487 0.012 0.000 1.092 52 N HN 0.603 nan 8.380 nan 0.000 0.476 53 L N 2.886 124.123 121.223 0.024 0.000 2.257 53 L HA 0.378 4.718 4.340 -0.001 0.000 0.290 53 L C 0.980 177.845 176.870 -0.009 0.000 1.044 53 L CA -0.859 54.003 54.840 0.038 0.000 0.810 53 L CB 1.393 43.493 42.059 0.068 0.000 1.193 53 L HN 0.555 nan 8.230 nan 0.000 0.425 54 G N 5.380 114.174 108.800 -0.011 0.000 2.377 54 G HA2 0.582 4.542 3.960 -0.001 0.000 0.316 54 G HA3 0.582 4.542 3.960 -0.001 0.000 0.316 54 G C -0.568 174.200 174.900 -0.221 0.000 1.115 54 G CA -0.408 44.610 45.100 -0.136 0.000 0.952 54 G HN 0.416 nan 8.290 nan 0.000 0.441 55 L N 2.254 123.262 121.223 -0.359 0.000 2.287 55 L HA 0.454 4.794 4.340 -0.001 0.000 0.287 55 L C -0.914 175.670 176.870 -0.477 0.000 1.022 55 L CA -0.794 53.929 54.840 -0.195 0.000 0.814 55 L CB 1.681 43.762 42.059 0.036 0.000 1.217 55 L HN 0.505 nan 8.230 nan 0.000 0.420 56 W N 2.609 123.846 121.300 -0.105 0.000 2.318 56 W HA 0.296 4.922 4.660 -0.058 0.000 0.315 56 W C -0.073 176.308 176.519 -0.230 0.000 1.033 56 W CA -0.408 56.781 57.345 -0.261 0.000 1.275 56 W CB 1.323 30.641 29.460 -0.236 0.000 1.250 56 W HN 0.315 nan 8.180 nan 0.000 0.421 57 D N 2.502 122.807 120.400 -0.159 0.000 2.225 57 D HA 0.347 4.987 4.640 -0.001 0.000 0.248 57 D C 0.114 176.333 176.300 -0.135 0.000 1.096 57 D CA 0.176 54.128 54.000 -0.081 0.000 0.863 57 D CB 1.215 41.990 40.800 -0.042 0.000 1.156 57 D HN 0.312 nan 8.370 nan 0.000 0.450 58 T N -0.147 114.387 114.554 -0.033 0.000 2.926 58 T HA 0.784 5.134 4.350 -0.001 0.000 0.289 58 T C -0.235 174.488 174.700 0.040 0.000 1.054 58 T CA -1.049 61.047 62.100 -0.006 0.000 1.015 58 T CB 1.394 70.310 68.868 0.080 0.000 1.167 58 T HN 0.322 nan 8.240 nan 0.000 0.526 59 A N 0.315 123.187 122.820 0.087 0.000 2.362 59 A HA 0.623 4.943 4.320 -0.001 0.000 0.276 59 A C 1.471 179.205 177.584 0.250 0.000 1.153 59 A CA -0.208 51.921 52.037 0.154 0.000 0.813 59 A CB -0.124 18.969 19.000 0.156 0.000 1.081 59 A HN 1.199 nan 8.150 nan 0.000 0.507 60 G N 1.420 110.356 108.800 0.226 0.000 2.484 60 G HA2 -0.017 3.942 3.960 -0.001 0.000 0.218 60 G HA3 -0.017 3.942 3.960 -0.001 0.000 0.218 60 G C 0.684 175.825 174.900 0.401 0.000 1.130 60 G CA 0.208 45.485 45.100 0.295 0.000 0.784 60 G HN 0.801 nan 8.290 nan 0.000 0.543 61 Q N 0.341 120.352 119.800 0.353 0.000 2.330 61 Q HA 0.149 4.488 4.340 -0.001 0.000 0.279 61 Q C 1.456 177.597 176.000 0.234 0.000 1.024 61 Q CA 0.201 56.172 55.803 0.279 0.000 0.900 61 Q CB 0.841 29.737 28.738 0.264 0.000 1.221 61 Q HN 0.708 nan 8.270 nan 0.000 0.396 62 E N 1.843 122.122 120.200 0.132 0.000 2.267 62 E HA -0.267 4.083 4.350 -0.001 0.000 0.197 62 E C 0.075 176.664 176.600 -0.017 0.000 0.998 62 E CA 1.539 57.975 56.400 0.059 0.000 0.830 62 E CB 0.063 29.770 29.700 0.011 0.000 0.751 62 E HN 0.594 nan 8.360 nan 0.000 0.491 63 D N 0.517 120.839 120.400 -0.131 0.000 2.228 63 D HA -0.198 4.442 4.640 -0.001 0.000 0.203 63 D C 0.641 176.690 176.300 -0.418 0.000 0.988 63 D CA 1.212 54.992 54.000 -0.368 0.000 0.864 63 D CB -0.283 40.099 40.800 -0.698 0.000 0.928 63 D HN 0.502 nan 8.370 nan 0.000 0.469 64 Y N 0.191 120.538 120.300 0.077 0.000 2.571 64 Y HA 0.125 4.678 4.550 0.006 0.000 0.275 64 Y C 1.227 177.171 175.900 0.073 0.000 1.179 64 Y CA -0.560 57.587 58.100 0.078 0.000 1.242 64 Y CB 0.429 38.954 38.460 0.107 0.000 1.126 64 Y HN -0.188 nan 8.280 nan 0.000 0.524 65 D N 0.611 121.091 120.400 0.134 0.000 2.149 65 D HA -0.149 4.490 4.640 -0.001 0.000 0.198 65 D C 1.913 178.255 176.300 0.071 0.000 0.990 65 D CA 1.264 55.321 54.000 0.096 0.000 0.839 65 D CB 0.048 40.865 40.800 0.028 0.000 0.948 65 D HN 0.375 nan 8.370 nan 0.000 0.460 66 R N 0.027 120.562 120.500 0.058 0.000 2.119 66 R HA 0.005 4.345 4.340 -0.001 0.000 0.222 66 R C 2.358 178.676 176.300 0.029 0.000 1.088 66 R CA 0.318 56.441 56.100 0.039 0.000 0.984 66 R CB -0.456 29.861 30.300 0.028 0.000 0.884 66 R HN 0.173 nan 8.270 nan 0.000 0.447 67 L N 0.562 121.828 121.223 0.071 0.000 2.131 67 L HA 0.045 4.385 4.340 -0.001 0.000 0.206 67 L C 2.399 179.257 176.870 -0.020 0.000 1.087 67 L CA 1.381 56.250 54.840 0.048 0.000 0.767 67 L CB -0.856 41.285 42.059 0.136 0.000 0.917 67 L HN 0.218 nan 8.230 nan 0.000 0.441 68 R N 0.194 120.691 120.500 -0.006 0.000 2.103 68 R HA -0.149 4.190 4.340 -0.001 0.000 0.242 68 R C -0.315 175.653 176.300 -0.553 0.000 1.142 68 R CA 2.284 58.318 56.100 -0.110 0.000 0.960 68 R CB -1.474 28.852 30.300 0.042 0.000 0.858 68 R HN 0.495 nan 8.270 nan 0.000 0.439 69 P HA -0.088 nan 4.420 nan 0.000 0.231 69 P C 0.708 177.666 177.300 -0.569 0.000 1.158 69 P CA 0.862 63.300 63.100 -1.104 0.000 0.763 69 P CB -0.042 31.167 31.700 -0.818 0.000 0.805 70 L N -1.120 119.915 121.223 -0.312 0.000 2.129 70 L HA -0.199 4.140 4.340 -0.001 0.000 0.212 70 L C 2.075 178.840 176.870 -0.174 0.000 1.087 70 L CA 1.469 56.205 54.840 -0.173 0.000 0.757 70 L CB -0.931 41.059 42.059 -0.115 0.000 0.896 70 L HN 0.019 nan 8.230 nan 0.000 0.434 71 S N -1.646 113.926 115.700 -0.213 0.000 2.481 71 S HA -0.079 4.391 4.470 -0.001 0.000 0.231 71 S C 1.630 176.156 174.600 -0.123 0.000 0.996 71 S CA 0.501 58.542 58.200 -0.265 0.000 0.942 71 S CB -0.123 62.988 63.200 -0.148 0.000 0.768 71 S HN 0.346 nan 8.310 nan 0.000 0.520 72 Y N 1.035 121.272 120.300 -0.105 0.000 2.314 72 Y HA 0.227 4.780 4.550 0.004 0.000 0.294 72 Y C -1.788 174.109 175.900 -0.005 0.000 1.119 72 Y CA -1.691 56.424 58.100 0.025 0.000 1.179 72 Y CB -2.141 36.379 38.460 0.100 0.000 1.025 72 Y HN 0.109 nan 8.280 nan 0.000 0.541 73 P HA -0.018 nan 4.420 nan 0.000 0.264 73 P C -0.119 177.185 177.300 0.007 0.000 1.183 73 P CA 1.176 64.314 63.100 0.063 0.000 0.763 73 P CB 0.196 31.909 31.700 0.020 0.000 0.807 74 Q N -1.541 118.275 119.800 0.027 0.000 2.424 74 Q HA -0.156 4.184 4.340 -0.001 0.000 0.234 74 Q C -0.318 175.675 176.000 -0.012 0.000 0.748 74 Q CA 0.768 56.579 55.803 0.013 0.000 1.286 74 Q CB -2.810 25.933 28.738 0.008 0.000 1.494 74 Q HN 0.475 nan 8.270 nan 0.000 0.683 75 T N 1.200 115.725 114.554 -0.047 0.000 2.916 75 T HA 0.033 4.383 4.350 -0.001 0.000 0.303 75 T C 0.941 175.579 174.700 -0.105 0.000 1.025 75 T CA 0.047 62.047 62.100 -0.165 0.000 1.142 75 T CB 0.598 69.178 68.868 -0.480 0.000 0.947 75 T HN 0.099 nan 8.240 nan 0.000 0.544 76 D N 1.109 121.455 120.400 -0.090 0.000 2.301 76 D HA 0.155 4.795 4.640 -0.001 0.000 0.206 76 D C 0.453 176.732 176.300 -0.035 0.000 0.979 76 D CA 0.574 54.557 54.000 -0.028 0.000 0.874 76 D CB 0.616 41.420 40.800 0.007 0.000 0.968 76 D HN 0.294 nan 8.370 nan 0.000 0.510 77 V N 0.302 120.140 119.914 -0.126 0.000 3.023 77 V HA 0.340 4.460 4.120 -0.001 0.000 0.294 77 V C -1.917 174.047 176.094 -0.218 0.000 1.324 77 V CA -0.795 61.461 62.300 -0.073 0.000 0.979 77 V CB 1.942 33.757 31.823 -0.014 0.000 1.093 77 V HN -0.197 nan 8.190 nan 0.000 0.434 78 F N 5.531 125.486 119.950 0.010 0.000 2.450 78 F HA 0.681 5.208 4.527 -0.001 0.000 0.332 78 F C 0.106 175.892 175.800 -0.023 0.000 1.093 78 F CA -0.682 57.315 58.000 -0.004 0.000 1.003 78 F CB 1.888 40.876 39.000 -0.019 0.000 1.151 78 F HN 0.265 nan 8.300 nan 0.000 0.474 79 L N 5.065 126.377 121.223 0.147 0.000 2.294 79 L HA 0.483 4.822 4.340 -0.001 0.000 0.283 79 L C -0.613 176.298 176.870 0.068 0.000 1.015 79 L CA -0.404 54.462 54.840 0.042 0.000 0.831 79 L CB 1.012 43.022 42.059 -0.083 0.000 1.217 79 L HN 0.501 nan 8.230 nan 0.000 0.420 80 I N 2.586 123.204 120.570 0.080 0.000 2.325 80 I HA 0.260 4.429 4.170 -0.001 0.000 0.291 80 I C -0.238 175.922 176.117 0.071 0.000 1.019 80 I CA -0.161 61.171 61.300 0.054 0.000 1.302 80 I CB 1.322 39.401 38.000 0.131 0.000 1.401 80 I HN 0.604 nan 8.210 nan 0.000 0.485 81 C N 6.808 126.101 119.300 -0.012 0.000 2.456 81 C HA 0.750 5.209 4.460 -0.001 0.000 0.325 81 C C -0.293 174.782 174.990 0.140 0.000 1.217 81 C CA -0.595 58.427 59.018 0.006 0.000 1.687 81 C CB 0.818 28.504 27.740 -0.089 0.000 2.270 81 C HN 0.675 nan 8.230 nan 0.000 0.499 82 F N 0.373 120.357 119.950 0.057 0.000 2.613 82 F HA 0.722 5.248 4.527 -0.002 0.000 0.310 82 F C -0.389 175.462 175.800 0.086 0.000 1.085 82 F CA -0.810 57.257 58.000 0.112 0.000 0.945 82 F CB 0.955 40.101 39.000 0.244 0.000 1.298 82 F HN 0.417 nan 8.300 nan 0.000 0.455 83 S N 2.397 118.146 115.700 0.081 0.000 2.523 83 S HA 0.365 4.835 4.470 -0.001 0.000 0.275 83 S C 0.793 175.402 174.600 0.016 0.000 1.281 83 S CA -0.686 57.486 58.200 -0.047 0.000 1.050 83 S CB 0.500 63.726 63.200 0.044 0.000 0.937 83 S HN 0.816 nan 8.310 nan 0.000 0.492 84 L N 4.423 125.564 121.223 -0.137 0.000 2.450 84 L HA -0.015 4.325 4.340 -0.001 0.000 0.224 84 L C 1.502 178.399 176.870 0.046 0.000 1.149 84 L CA 0.618 55.450 54.840 -0.013 0.000 0.816 84 L CB -0.307 41.711 42.059 -0.068 0.000 0.932 84 L HN 0.774 nan 8.230 nan 0.000 0.449 85 V N -5.685 114.254 119.914 0.043 0.000 3.121 85 V HA 0.261 4.380 4.120 -0.001 0.000 0.344 85 V C 0.458 176.597 176.094 0.076 0.000 1.390 85 V CA -0.269 62.059 62.300 0.047 0.000 1.177 85 V CB 0.507 32.344 31.823 0.024 0.000 1.163 85 V HN 0.164 nan 8.190 nan 0.000 0.484 86 S N 1.229 117.005 115.700 0.126 0.000 2.395 86 S HA 0.552 5.021 4.470 -0.001 0.000 0.207 86 S C -1.729 172.997 174.600 0.210 0.000 1.454 86 S CA -0.861 57.431 58.200 0.153 0.000 1.211 86 S CB 1.610 64.906 63.200 0.160 0.000 1.093 86 S HN 0.265 nan 8.310 nan 0.000 0.472 87 P HA -0.122 nan 4.420 nan 0.000 0.217 87 P C 1.469 178.897 177.300 0.212 0.000 1.148 87 P CA 1.451 64.668 63.100 0.194 0.000 0.828 87 P CB 0.151 31.928 31.700 0.128 0.000 0.783 88 A N 0.093 123.013 122.820 0.166 0.000 1.902 88 A HA -0.217 4.103 4.320 -0.001 0.000 0.217 88 A C 2.432 180.129 177.584 0.187 0.000 1.181 88 A CA 2.456 54.581 52.037 0.146 0.000 0.623 88 A CB -1.645 17.429 19.000 0.124 0.000 0.818 88 A HN 0.360 nan 8.150 nan 0.000 0.443 89 S N -1.410 114.437 115.700 0.246 0.000 2.402 89 S HA -0.145 4.324 4.470 -0.001 0.000 0.229 89 S C 1.821 176.633 174.600 0.353 0.000 1.021 89 S CA 1.374 59.763 58.200 0.315 0.000 0.974 89 S CB -0.630 62.767 63.200 0.328 0.000 0.800 89 S HN 0.480 nan 8.310 nan 0.000 0.484 90 F N 3.136 123.145 119.950 0.098 0.000 2.113 90 F HA 0.058 4.584 4.527 -0.001 0.000 0.297 90 F C 2.422 178.129 175.800 -0.154 0.000 1.103 90 F CA 1.713 59.568 58.000 -0.243 0.000 1.248 90 F CB -0.879 37.935 39.000 -0.310 0.000 0.999 90 F HN 0.294 nan 8.300 nan 0.000 0.475 91 E N 0.570 120.731 120.200 -0.066 0.000 2.118 91 E HA -0.225 4.125 4.350 -0.001 0.000 0.195 91 E C 1.797 178.335 176.600 -0.103 0.000 0.992 91 E CA 1.699 58.005 56.400 -0.157 0.000 0.804 91 E CB -0.618 29.060 29.700 -0.036 0.000 0.741 91 E HN 0.309 nan 8.360 nan 0.000 0.458 92 N N -0.260 118.456 118.700 0.028 0.000 2.459 92 N HA -0.078 4.662 4.740 -0.001 0.000 0.181 92 N C 1.578 177.185 175.510 0.162 0.000 1.046 92 N CA 0.787 53.879 53.050 0.071 0.000 0.904 92 N CB 0.045 38.632 38.487 0.166 0.000 0.964 92 N HN 0.094 nan 8.380 nan 0.000 0.444 93 V N 1.101 121.113 119.914 0.163 0.000 2.282 93 V HA -0.249 3.870 4.120 -0.001 0.000 0.249 93 V C 2.542 178.688 176.094 0.087 0.000 1.057 93 V CA 1.806 64.214 62.300 0.181 0.000 1.032 93 V CB -0.363 31.427 31.823 -0.055 0.000 0.645 93 V HN 0.305 nan 8.190 nan 0.000 0.447 94 R N -0.210 120.250 120.500 -0.067 0.000 2.062 94 R HA -0.011 4.329 4.340 -0.001 0.000 0.226 94 R C 2.251 178.547 176.300 -0.007 0.000 1.125 94 R CA 1.349 57.426 56.100 -0.038 0.000 0.966 94 R CB -0.397 29.809 30.300 -0.157 0.000 0.861 94 R HN 0.460 nan 8.270 nan 0.000 0.433 95 A N 0.408 123.188 122.820 -0.066 0.000 1.968 95 A HA -0.100 4.220 4.320 -0.001 0.000 0.217 95 A C 1.926 179.419 177.584 -0.151 0.000 1.169 95 A CA 1.409 53.389 52.037 -0.094 0.000 0.638 95 A CB -0.099 18.844 19.000 -0.095 0.000 0.812 95 A HN 0.358 nan 8.150 nan 0.000 0.446 96 K N -2.640 117.625 120.400 -0.226 0.000 2.418 96 K HA 0.076 4.396 4.320 -0.001 0.000 0.208 96 K C 1.700 178.058 176.600 -0.404 0.000 1.261 96 K CA 0.112 56.130 56.287 -0.447 0.000 0.874 96 K CB -0.164 31.847 32.500 -0.814 0.000 1.451 96 K HN 0.438 nan 8.250 nan 0.000 0.466 97 W N 0.460 121.781 121.300 0.035 0.000 2.407 97 W HA -0.128 4.530 4.660 -0.003 0.000 0.305 97 W C 2.170 178.696 176.519 0.010 0.000 1.196 97 W CA 0.874 58.241 57.345 0.036 0.000 1.311 97 W CB -0.555 28.946 29.460 0.068 0.000 1.135 97 W HN 0.227 nan 8.180 nan 0.000 0.514 98 Y N 2.201 122.564 120.300 0.105 0.000 2.097 98 Y HA -0.182 4.367 4.550 -0.001 0.000 0.282 98 Y C -0.744 175.133 175.900 -0.038 0.000 1.152 98 Y CA 1.363 59.464 58.100 0.003 0.000 1.136 98 Y CB -2.083 36.368 38.460 -0.016 0.000 0.975 98 Y HN -0.199 nan 8.280 nan 0.000 0.498 99 P HA -0.161 nan 4.420 nan 0.000 0.218 99 P C 1.367 178.532 177.300 -0.225 0.000 1.149 99 P CA 2.223 65.061 63.100 -0.437 0.000 0.817 99 P CB -0.137 31.392 31.700 -0.285 0.000 0.785 100 E N -0.096 120.035 120.200 -0.116 0.000 2.017 100 E HA -0.142 4.208 4.350 -0.001 0.000 0.193 100 E C 1.865 178.505 176.600 0.067 0.000 0.997 100 E CA 1.338 57.762 56.400 0.040 0.000 0.804 100 E CB -0.529 29.230 29.700 0.098 0.000 0.757 100 E HN -0.115 nan 8.360 nan 0.000 0.448 101 V N 1.382 121.203 119.914 -0.156 0.000 2.332 101 V HA -0.243 3.877 4.120 -0.001 0.000 0.248 101 V C 2.604 178.486 176.094 -0.354 0.000 1.055 101 V CA 1.792 63.768 62.300 -0.540 0.000 1.038 101 V CB -0.589 30.718 31.823 -0.858 0.000 0.651 101 V HN 0.265 nan 8.190 nan 0.000 0.450 102 R N -0.603 119.746 120.500 -0.251 0.000 2.120 102 R HA -0.164 4.176 4.340 -0.001 0.000 0.234 102 R C 2.223 178.442 176.300 -0.135 0.000 1.123 102 R CA 1.733 57.719 56.100 -0.189 0.000 0.975 102 R CB -0.909 29.211 30.300 -0.300 0.000 0.866 102 R HN 0.737 nan 8.270 nan 0.000 0.446 103 H N -0.119 118.830 119.070 -0.201 0.000 2.353 103 H HA -0.091 4.463 4.556 -0.002 0.000 0.300 103 H C 1.778 176.954 175.328 -0.252 0.000 1.090 103 H CA 1.961 57.870 56.048 -0.233 0.000 1.327 103 H CB 0.040 29.638 29.762 -0.274 0.000 1.383 103 H HN 0.275 nan 8.280 nan 0.000 0.508 104 H N -1.887 117.154 119.070 -0.048 0.000 2.448 104 H HA 0.180 4.738 4.556 0.003 0.000 0.292 104 H C 0.240 175.541 175.328 -0.044 0.000 1.035 104 H CA 0.925 56.964 56.048 -0.015 0.000 1.349 104 H CB 0.240 30.150 29.762 0.247 0.000 1.425 104 H HN 0.253 nan 8.280 nan 0.000 0.539 105 C N 3.221 122.537 119.300 0.027 0.000 2.978 105 C HA 0.175 4.635 4.460 -0.001 0.000 0.274 105 C C -1.201 173.763 174.990 -0.042 0.000 1.087 105 C CA -1.117 57.926 59.018 0.042 0.000 1.453 105 C CB 1.548 29.413 27.740 0.208 0.000 1.838 105 C HN 0.309 nan 8.230 nan 0.000 0.470 106 P HA -0.110 nan 4.420 nan 0.000 0.221 106 P C 0.580 177.843 177.300 -0.061 0.000 1.150 106 P CA 1.612 64.582 63.100 -0.216 0.000 0.800 106 P CB 0.196 31.620 31.700 -0.460 0.000 0.787 107 H N -2.422 116.677 119.070 0.048 0.000 2.893 107 H HA 0.204 4.760 4.556 -0.000 0.000 0.270 107 H C 0.134 175.513 175.328 0.085 0.000 1.095 107 H CA -0.320 55.763 56.048 0.058 0.000 1.186 107 H CB 0.353 30.142 29.762 0.045 0.000 1.562 107 H HN -0.035 nan 8.280 nan 0.000 0.536 108 T N 4.410 119.095 114.554 0.218 0.000 2.870 108 T HA 0.079 4.429 4.350 -0.001 0.000 0.300 108 T C -2.263 172.572 174.700 0.226 0.000 0.989 108 T CA -1.275 60.964 62.100 0.230 0.000 1.139 108 T CB 1.031 70.099 68.868 0.333 0.000 0.920 108 T HN 0.123 nan 8.240 nan 0.000 0.537 109 P HA 0.239 nan 4.420 nan 0.000 0.266 109 P C -0.637 176.778 177.300 0.192 0.000 1.195 109 P CA -0.010 63.177 63.100 0.144 0.000 0.768 109 P CB 0.402 32.159 31.700 0.094 0.000 0.838 110 I N 3.101 123.764 120.570 0.154 0.000 2.406 110 I HA 0.239 4.409 4.170 -0.001 0.000 0.290 110 I C -0.288 175.889 176.117 0.100 0.000 0.999 110 I CA -1.018 60.377 61.300 0.159 0.000 1.124 110 I CB 1.487 39.563 38.000 0.128 0.000 1.289 110 I HN 0.050 nan 8.210 nan 0.000 0.441 111 L N 6.697 127.970 121.223 0.084 0.000 2.295 111 L HA 0.413 4.752 4.340 -0.001 0.000 0.285 111 L C -0.458 176.455 176.870 0.073 0.000 1.035 111 L CA -0.411 54.456 54.840 0.045 0.000 0.806 111 L CB 1.355 43.397 42.059 -0.028 0.000 1.214 111 L HN 0.385 nan 8.230 nan 0.000 0.426 112 L N 4.650 125.948 121.223 0.126 0.000 2.265 112 L HA 0.580 4.919 4.340 -0.001 0.000 0.288 112 L C -0.702 176.276 176.870 0.179 0.000 1.058 112 L CA -0.007 54.974 54.840 0.235 0.000 0.809 112 L CB 1.284 43.559 42.059 0.361 0.000 1.179 112 L HN 0.315 nan 8.230 nan 0.000 0.429 113 V N 4.989 124.965 119.914 0.104 0.000 2.378 113 V HA 0.580 4.700 4.120 -0.001 0.000 0.288 113 V C 0.617 176.542 176.094 -0.281 0.000 1.016 113 V CA -0.564 61.662 62.300 -0.124 0.000 0.840 113 V CB 1.280 32.997 31.823 -0.177 0.000 0.994 113 V HN 0.898 nan 8.190 nan 0.000 0.431 114 G N 3.126 111.645 108.800 -0.468 0.000 2.333 114 G HA2 0.530 4.489 3.960 -0.001 0.000 0.290 114 G HA3 0.530 4.489 3.960 -0.001 0.000 0.290 114 G C 0.229 174.820 174.900 -0.515 0.000 1.150 114 G CA 0.015 44.580 45.100 -0.892 0.000 0.895 114 G HN 0.757 nan 8.290 nan 0.000 0.444 115 T N -0.529 113.736 114.554 -0.481 0.000 2.936 115 T HA 0.507 4.857 4.350 -0.001 0.000 0.282 115 T C 0.408 175.005 174.700 -0.171 0.000 1.003 115 T CA -0.761 61.193 62.100 -0.243 0.000 1.005 115 T CB 1.284 70.046 68.868 -0.176 0.000 1.097 115 T HN 0.652 nan 8.240 nan 0.000 0.532 116 K N -0.160 120.186 120.400 -0.091 0.000 3.117 116 K HA -0.149 4.171 4.320 -0.001 0.000 0.269 116 K C 0.721 177.283 176.600 -0.063 0.000 1.098 116 K CA 0.452 56.704 56.287 -0.058 0.000 0.785 116 K CB -1.713 30.760 32.500 -0.045 0.000 1.242 116 K HN 0.520 nan 8.250 nan 0.000 0.491 117 L N 2.096 123.277 121.223 -0.070 0.000 2.129 117 L HA -0.214 4.125 4.340 -0.001 0.000 0.212 117 L C 2.238 179.085 176.870 -0.040 0.000 1.087 117 L CA 2.608 57.416 54.840 -0.054 0.000 0.757 117 L CB -0.337 41.690 42.059 -0.053 0.000 0.896 117 L HN 0.430 nan 8.230 nan 0.000 0.434 118 D N -0.823 119.549 120.400 -0.047 0.000 2.218 118 D HA -0.259 4.380 4.640 -0.001 0.000 0.204 118 D C 1.980 178.256 176.300 -0.039 0.000 0.976 118 D CA 1.452 55.423 54.000 -0.049 0.000 0.853 118 D CB -0.477 40.281 40.800 -0.071 0.000 0.939 118 D HN 0.494 nan 8.370 nan 0.000 0.481 119 L N -0.160 121.042 121.223 -0.035 0.000 2.418 119 L HA 0.097 4.437 4.340 -0.001 0.000 0.218 119 L C 2.812 179.674 176.870 -0.013 0.000 1.125 119 L CA 0.019 54.845 54.840 -0.023 0.000 0.835 119 L CB -0.296 41.752 42.059 -0.018 0.000 0.953 119 L HN -0.053 nan 8.230 nan 0.000 0.454 120 R N 0.500 120.992 120.500 -0.013 0.000 2.120 120 R HA -0.147 4.192 4.340 -0.001 0.000 0.234 120 R C 0.989 177.287 176.300 -0.002 0.000 1.123 120 R CA 1.442 57.540 56.100 -0.003 0.000 0.975 120 R CB 0.115 30.416 30.300 0.002 0.000 0.866 120 R HN 0.305 nan 8.270 nan 0.000 0.446 121 D N -0.199 120.197 120.400 -0.008 0.000 2.363 121 D HA -0.020 4.619 4.640 -0.001 0.000 0.214 121 D C -0.625 175.669 176.300 -0.010 0.000 1.093 121 D CA 0.116 54.111 54.000 -0.008 0.000 0.837 121 D CB 0.144 40.938 40.800 -0.011 0.000 0.948 121 D HN 0.220 nan 8.370 nan 0.000 0.507 122 D N 0.786 121.179 120.400 -0.011 0.000 2.339 122 D HA -0.043 4.597 4.640 -0.001 0.000 0.256 122 D C 1.405 177.703 176.300 -0.005 0.000 1.214 122 D CA -0.032 53.962 54.000 -0.011 0.000 0.877 122 D CB 1.342 42.134 40.800 -0.014 0.000 1.111 122 D HN -0.348 nan 8.370 nan 0.000 0.478 123 K N 3.118 123.515 120.400 -0.004 0.000 2.044 123 K HA -0.179 4.141 4.320 -0.001 0.000 0.210 123 K C 1.131 177.733 176.600 0.003 0.000 1.049 123 K CA 2.087 58.374 56.287 -0.001 0.000 0.927 123 K CB -0.527 31.972 32.500 -0.001 0.000 0.713 123 K HN 0.618 nan 8.250 nan 0.000 0.443 124 D N -0.500 119.902 120.400 0.003 0.000 2.144 124 D HA -0.073 4.566 4.640 -0.001 0.000 0.199 124 D C 2.012 178.317 176.300 0.010 0.000 0.984 124 D CA 1.975 55.979 54.000 0.006 0.000 0.834 124 D CB -0.644 40.160 40.800 0.006 0.000 0.955 124 D HN 0.465 nan 8.370 nan 0.000 0.465 125 T N 0.878 115.437 114.554 0.008 0.000 2.737 125 T HA -0.049 4.300 4.350 -0.001 0.000 0.265 125 T C 2.233 176.941 174.700 0.013 0.000 1.038 125 T CA 0.500 62.607 62.100 0.012 0.000 1.144 125 T CB -0.212 68.661 68.868 0.008 0.000 0.866 125 T HN 0.140 nan 8.240 nan 0.000 0.434 126 I N 1.032 121.608 120.570 0.009 0.000 2.208 126 I HA -0.176 3.993 4.170 -0.001 0.000 0.245 126 I C 2.737 178.862 176.117 0.012 0.000 1.097 126 I CA 1.182 62.488 61.300 0.010 0.000 1.363 126 I CB -0.298 37.706 38.000 0.007 0.000 1.051 126 I HN 0.151 nan 8.210 nan 0.000 0.413 127 E N 0.449 120.655 120.200 0.011 0.000 2.072 127 E HA -0.221 4.128 4.350 -0.001 0.000 0.191 127 E C 2.138 178.748 176.600 0.016 0.000 0.985 127 E CA 0.901 57.309 56.400 0.012 0.000 0.801 127 E CB -0.402 29.305 29.700 0.011 0.000 0.750 127 E HN 0.446 nan 8.360 nan 0.000 0.452 128 R N 0.807 121.318 120.500 0.018 0.000 2.091 128 R HA -0.119 4.220 4.340 -0.001 0.000 0.238 128 R C 2.422 178.737 176.300 0.024 0.000 1.136 128 R CA 1.185 57.298 56.100 0.022 0.000 0.959 128 R CB -0.278 30.037 30.300 0.025 0.000 0.856 128 R HN 0.135 nan 8.270 nan 0.000 0.437 129 L N -0.084 121.154 121.223 0.024 0.000 2.072 129 L HA -0.050 4.290 4.340 -0.001 0.000 0.205 129 L C 2.889 179.772 176.870 0.023 0.000 1.079 129 L CA 1.279 56.135 54.840 0.026 0.000 0.752 129 L CB -0.391 41.684 42.059 0.026 0.000 0.906 129 L HN 0.224 nan 8.230 nan 0.000 0.436 130 R N 0.202 120.714 120.500 0.019 0.000 2.152 130 R HA -0.169 4.171 4.340 -0.001 0.000 0.232 130 R C 1.707 178.017 176.300 0.016 0.000 1.117 130 R CA 1.359 57.468 56.100 0.016 0.000 0.981 130 R CB -0.080 30.228 30.300 0.013 0.000 0.870 130 R HN 0.288 nan 8.270 nan 0.000 0.451 131 D N 0.486 120.896 120.400 0.017 0.000 2.218 131 D HA -0.129 4.510 4.640 -0.001 0.000 0.204 131 D C 0.707 177.018 176.300 0.019 0.000 0.976 131 D CA 1.195 55.206 54.000 0.017 0.000 0.853 131 D CB 0.155 40.966 40.800 0.018 0.000 0.939 131 D HN 0.199 nan 8.370 nan 0.000 0.481 132 K N 0.402 120.815 120.400 0.021 0.000 2.498 132 K HA 0.151 4.470 4.320 -0.001 0.000 0.207 132 K C 0.052 176.665 176.600 0.022 0.000 1.033 132 K CA -0.201 56.099 56.287 0.023 0.000 1.138 132 K CB 0.947 33.463 32.500 0.028 0.000 0.860 132 K HN 0.064 nan 8.250 nan 0.000 0.490 133 K N 0.696 121.108 120.400 0.020 0.000 3.230 133 K HA -0.173 4.146 4.320 -0.001 0.000 0.285 133 K C -0.232 176.380 176.600 0.021 0.000 1.196 133 K CA 0.575 56.873 56.287 0.018 0.000 0.838 133 K CB -1.797 30.713 32.500 0.017 0.000 1.262 133 K HN 0.181 nan 8.250 nan 0.000 0.492 134 L N -0.303 120.934 121.223 0.023 0.000 2.303 134 L HA 0.847 5.186 4.340 -0.001 0.000 0.266 134 L C 0.060 176.942 176.870 0.021 0.000 1.011 134 L CA -0.983 53.872 54.840 0.026 0.000 0.818 134 L CB 1.947 44.026 42.059 0.034 0.000 1.326 134 L HN 0.155 nan 8.230 nan 0.000 0.435 135 A N 0.920 123.751 122.820 0.019 0.000 2.527 135 A HA 0.869 5.189 4.320 -0.001 0.000 0.293 135 A C -2.747 174.842 177.584 0.009 0.000 1.117 135 A CA -1.501 50.545 52.037 0.014 0.000 0.723 135 A CB 1.280 20.287 19.000 0.010 0.000 1.313 135 A HN 0.410 nan 8.150 nan 0.000 0.411 136 P HA 0.143 nan 4.420 nan 0.000 0.267 136 P C -0.343 176.941 177.300 -0.025 0.000 1.201 136 P CA -0.086 63.016 63.100 0.002 0.000 0.775 136 P CB 0.198 31.902 31.700 0.007 0.000 0.854 137 I N 1.346 121.881 120.570 -0.058 0.000 2.618 137 I HA 0.035 4.204 4.170 -0.001 0.000 0.284 137 I C 1.375 177.455 176.117 -0.061 0.000 1.146 137 I CA 0.404 61.604 61.300 -0.166 0.000 1.425 137 I CB -0.366 37.414 38.000 -0.366 0.000 1.383 137 I HN 0.418 nan 8.210 nan 0.000 0.562 138 T N 3.233 117.753 114.554 -0.056 0.000 2.881 138 T HA 0.194 4.543 4.350 -0.001 0.000 0.278 138 T C 1.049 175.807 174.700 0.096 0.000 0.982 138 T CA -0.309 61.816 62.100 0.041 0.000 0.989 138 T CB 1.132 70.026 68.868 0.043 0.000 1.058 138 T HN 0.516 nan 8.240 nan 0.000 0.529 139 Y N 2.437 122.785 120.300 0.080 0.000 2.114 139 Y HA 0.092 4.642 4.550 -0.001 0.000 0.284 139 Y C -0.975 174.966 175.900 0.068 0.000 1.143 139 Y CA 1.347 59.556 58.100 0.182 0.000 1.135 139 Y CB -1.523 37.041 38.460 0.172 0.000 0.980 139 Y HN 0.516 nan 8.280 nan 0.000 0.499 140 P HA -0.186 nan 4.420 nan 0.000 0.218 140 P C 1.162 178.417 177.300 -0.075 0.000 1.148 140 P CA 2.202 65.350 63.100 0.080 0.000 0.822 140 P CB -0.086 31.674 31.700 0.099 0.000 0.784 141 Q N -1.064 118.689 119.800 -0.077 0.000 2.079 141 Q HA -0.056 4.283 4.340 -0.001 0.000 0.200 141 Q C 2.415 178.328 176.000 -0.146 0.000 0.974 141 Q CA 1.596 57.350 55.803 -0.083 0.000 0.840 141 Q CB -0.977 27.708 28.738 -0.088 0.000 0.898 141 Q HN 0.261 nan 8.270 nan 0.000 0.430 142 G N 0.867 109.438 108.800 -0.381 0.000 2.402 142 G HA2 -0.246 3.713 3.960 -0.001 0.000 0.216 142 G HA3 -0.246 3.713 3.960 -0.001 0.000 0.216 142 G C 1.357 175.579 174.900 -1.129 0.000 1.162 142 G CA 0.518 45.187 45.100 -0.718 0.000 0.777 142 G HN 0.232 nan 8.290 nan 0.000 0.539 143 L N 1.351 121.926 121.223 -1.079 0.000 2.046 143 L HA 0.145 4.485 4.340 -0.001 0.000 0.208 143 L C 3.065 179.744 176.870 -0.318 0.000 1.077 143 L CA 2.037 56.484 54.840 -0.655 0.000 0.747 143 L CB -0.627 41.226 42.059 -0.342 0.000 0.896 143 L HN 0.234 nan 8.230 nan 0.000 0.432 144 A N -0.942 121.742 122.820 -0.227 0.000 1.902 144 A HA -0.269 4.050 4.320 -0.001 0.000 0.217 144 A C 2.319 179.811 177.584 -0.153 0.000 1.181 144 A CA 2.165 54.123 52.037 -0.133 0.000 0.623 144 A CB -0.679 18.274 19.000 -0.077 0.000 0.818 144 A HN 0.539 nan 8.150 nan 0.000 0.443 145 M N 0.274 119.773 119.600 -0.168 0.000 2.117 145 M HA -0.005 4.475 4.480 -0.001 0.000 0.262 145 M C 2.135 178.302 176.300 -0.222 0.000 1.065 145 M CA 1.775 56.930 55.300 -0.241 0.000 1.114 145 M CB -0.620 31.771 32.600 -0.349 0.000 1.361 145 M HN 0.360 nan 8.290 nan 0.000 0.408 146 A N 0.229 122.931 122.820 -0.197 0.000 1.908 146 A HA -0.168 4.152 4.320 -0.001 0.000 0.218 146 A C 2.430 179.937 177.584 -0.129 0.000 1.181 146 A CA 2.966 54.935 52.037 -0.113 0.000 0.627 146 A CB -1.317 17.660 19.000 -0.037 0.000 0.818 146 A HN 0.624 nan 8.150 nan 0.000 0.445 147 R N -0.020 120.403 120.500 -0.128 0.000 2.081 147 R HA -0.107 4.232 4.340 -0.001 0.000 0.235 147 R C 2.038 178.252 176.300 -0.144 0.000 1.131 147 R CA 2.069 58.104 56.100 -0.108 0.000 0.960 147 R CB -1.310 28.940 30.300 -0.082 0.000 0.856 147 R HN 0.833 nan 8.270 nan 0.000 0.436 148 E N 0.673 120.770 120.200 -0.172 0.000 2.110 148 E HA -0.131 4.219 4.350 -0.001 0.000 0.193 148 E C 1.888 178.303 176.600 -0.308 0.000 0.988 148 E CA 1.673 57.958 56.400 -0.192 0.000 0.804 148 E CB -0.206 29.380 29.700 -0.190 0.000 0.745 148 E HN 0.766 nan 8.360 nan 0.000 0.458 149 I N -3.556 116.757 120.570 -0.427 0.000 3.883 149 I HA 0.402 4.571 4.170 -0.001 0.000 0.326 149 I C 1.078 176.761 176.117 -0.724 0.000 1.283 149 I CA 0.408 61.173 61.300 -0.891 0.000 1.161 149 I CB 0.363 37.885 38.000 -0.796 0.000 1.012 149 I HN 0.150 nan 8.210 nan 0.000 0.421 150 G N 2.034 110.632 108.800 -0.336 0.000 2.246 150 G HA2 -0.302 3.658 3.960 -0.001 0.000 0.273 150 G HA3 -0.302 3.658 3.960 -0.001 0.000 0.273 150 G C 0.234 175.079 174.900 -0.091 0.000 1.055 150 G CA 0.518 45.520 45.100 -0.163 0.000 0.851 150 G HN 0.634 nan 8.290 nan 0.000 0.500 151 S N -1.191 114.458 115.700 -0.085 0.000 2.562 151 S HA 0.381 4.850 4.470 -0.001 0.000 0.281 151 S C 1.973 176.583 174.600 0.017 0.000 1.333 151 S CA 0.277 58.474 58.200 -0.006 0.000 1.052 151 S CB 1.246 64.462 63.200 0.027 0.000 0.884 151 S HN 1.579 nan 8.310 nan 0.000 0.506 152 V N 1.475 121.412 119.914 0.038 0.000 3.041 152 V HA 0.399 4.519 4.120 -0.001 0.000 0.260 152 V C 0.516 176.636 176.094 0.043 0.000 1.105 152 V CA 1.024 63.347 62.300 0.037 0.000 1.125 152 V CB -1.026 30.821 31.823 0.040 0.000 0.730 152 V HN 0.729 nan 8.190 nan 0.000 0.479 153 K N -0.770 119.663 120.400 0.055 0.000 2.572 153 K HA 0.456 4.776 4.320 -0.001 0.000 0.263 153 K C -1.883 174.784 176.600 0.112 0.000 0.932 153 K CA -0.608 55.720 56.287 0.069 0.000 0.838 153 K CB 1.984 34.502 32.500 0.031 0.000 1.366 153 K HN 0.167 nan 8.250 nan 0.000 0.425 154 Y N 4.620 124.914 120.300 -0.010 0.000 2.341 154 Y HA 0.696 5.246 4.550 -0.001 0.000 0.337 154 Y C -1.601 174.290 175.900 -0.016 0.000 1.014 154 Y CA -0.727 57.353 58.100 -0.033 0.000 1.111 154 Y CB 0.800 39.192 38.460 -0.114 0.000 1.194 154 Y HN 0.493 nan 8.280 nan 0.000 0.462 155 L N 5.470 126.284 121.223 -0.682 0.000 2.393 155 L HA 0.568 4.907 4.340 -0.001 0.000 0.260 155 L C -1.044 175.416 176.870 -0.684 0.000 1.002 155 L CA -0.923 53.599 54.840 -0.530 0.000 0.818 155 L CB 2.722 44.617 42.059 -0.272 0.000 1.369 155 L HN 0.577 nan 8.230 nan 0.000 0.412 156 E N 1.081 121.038 120.200 -0.405 0.000 2.256 156 E HA 0.671 5.021 4.350 -0.001 0.000 0.267 156 E C -1.303 175.198 176.600 -0.164 0.000 0.892 156 E CA -0.697 55.532 56.400 -0.286 0.000 0.775 156 E CB 2.691 32.312 29.700 -0.131 0.000 1.207 156 E HN 0.686 nan 8.360 nan 0.000 0.420 157 C N -0.338 118.873 119.300 -0.149 0.000 3.311 157 C HA 0.783 5.242 4.460 -0.001 0.000 0.325 157 C C -0.815 174.134 174.990 -0.068 0.000 1.352 157 C CA -0.887 58.078 59.018 -0.088 0.000 1.308 157 C CB 1.331 29.024 27.740 -0.078 0.000 1.619 157 C HN 0.628 nan 8.230 nan 0.000 0.469 158 S N 0.354 116.036 115.700 -0.031 0.000 2.596 158 S HA 0.641 5.110 4.470 -0.001 0.000 0.318 158 S C 0.823 175.443 174.600 0.032 0.000 1.097 158 S CA 0.288 58.478 58.200 -0.017 0.000 1.080 158 S CB 1.331 64.507 63.200 -0.041 0.000 0.991 158 S HN 2.024 nan 8.310 nan 0.000 0.471 159 A N 4.766 127.644 122.820 0.096 0.000 1.972 159 A HA 0.007 4.326 4.320 -0.001 0.000 0.219 159 A C 1.833 179.548 177.584 0.218 0.000 1.169 159 A CA 1.297 53.462 52.037 0.213 0.000 0.635 159 A CB -0.574 18.611 19.000 0.307 0.000 0.810 159 A HN 0.806 nan 8.150 nan 0.000 0.446 160 L N 0.149 121.357 121.223 -0.026 0.000 2.023 160 L HA -0.070 4.270 4.340 -0.001 0.000 0.205 160 L C 2.700 179.426 176.870 -0.241 0.000 1.073 160 L CA 2.911 57.468 54.840 -0.472 0.000 0.745 160 L CB -0.886 40.810 42.059 -0.605 0.000 0.900 160 L HN 0.522 nan 8.230 nan 0.000 0.435 161 T N -4.447 110.027 114.554 -0.133 0.000 3.067 161 T HA 0.001 4.350 4.350 -0.001 0.000 0.257 161 T C 1.059 175.741 174.700 -0.031 0.000 1.105 161 T CA 0.635 62.685 62.100 -0.083 0.000 1.104 161 T CB -0.041 68.785 68.868 -0.069 0.000 0.925 161 T HN 0.556 nan 8.240 nan 0.000 0.498 162 Q N -0.620 119.181 119.800 0.002 0.000 2.342 162 Q HA -0.188 4.151 4.340 -0.001 0.000 0.196 162 Q C 0.486 176.503 176.000 0.028 0.000 0.629 162 Q CA 0.722 56.549 55.803 0.039 0.000 1.365 162 Q CB -2.056 26.709 28.738 0.045 0.000 1.406 162 Q HN 0.534 nan 8.270 nan 0.000 0.840 163 R N 0.493 120.994 120.500 0.002 0.000 2.480 163 R HA 0.287 4.626 4.340 -0.001 0.000 0.303 163 R C 1.333 177.630 176.300 -0.005 0.000 0.985 163 R CA 1.776 57.873 56.100 -0.005 0.000 1.051 163 R CB -0.291 29.998 30.300 -0.019 0.000 0.935 163 R HN 0.822 nan 8.270 nan 0.000 0.410 164 G N 3.123 111.922 108.800 -0.001 0.000 2.184 164 G HA2 -0.323 3.636 3.960 -0.001 0.000 0.264 164 G HA3 -0.323 3.636 3.960 -0.001 0.000 0.264 164 G C 0.652 175.550 174.900 -0.003 0.000 0.975 164 G CA 0.461 45.553 45.100 -0.015 0.000 0.642 164 G HN 0.736 nan 8.290 nan 0.000 0.536 165 L N 0.996 122.247 121.223 0.047 0.000 2.023 165 L HA 0.280 4.620 4.340 -0.001 0.000 0.205 165 L C 2.667 179.637 176.870 0.166 0.000 1.073 165 L CA 3.101 58.009 54.840 0.113 0.000 0.745 165 L CB -0.653 41.510 42.059 0.173 0.000 0.900 165 L HN 0.344 nan 8.230 nan 0.000 0.435 166 K N -1.328 119.187 120.400 0.191 0.000 2.074 166 K HA -0.203 4.117 4.320 -0.001 0.000 0.209 166 K C 1.833 178.497 176.600 0.108 0.000 1.048 166 K CA 2.086 58.511 56.287 0.229 0.000 0.926 166 K CB -0.235 32.382 32.500 0.196 0.000 0.713 166 K HN 0.411 nan 8.250 nan 0.000 0.444 167 T N 0.672 115.252 114.554 0.043 0.000 2.833 167 T HA -0.109 4.240 4.350 -0.001 0.000 0.269 167 T C 1.814 176.465 174.700 -0.082 0.000 1.054 167 T CA 1.251 63.347 62.100 -0.008 0.000 1.135 167 T CB -0.122 68.737 68.868 -0.016 0.000 0.869 167 T HN 0.016 nan 8.240 nan 0.000 0.466 168 V N 0.777 120.596 119.914 -0.157 0.000 2.287 168 V HA -0.163 3.956 4.120 -0.001 0.000 0.248 168 V C 2.065 177.863 176.094 -0.494 0.000 1.053 168 V CA 1.785 63.868 62.300 -0.362 0.000 1.027 168 V CB -0.697 30.824 31.823 -0.503 0.000 0.646 168 V HN 0.446 nan 8.190 nan 0.000 0.447 169 F N 0.105 119.858 119.950 -0.329 0.000 2.293 169 F HA -0.060 4.465 4.527 -0.003 0.000 0.297 169 F C 2.242 177.944 175.800 -0.163 0.000 1.089 169 F CA 1.248 59.028 58.000 -0.368 0.000 1.377 169 F CB -0.594 37.857 39.000 -0.915 0.000 1.051 169 F HN 0.174 nan 8.300 nan 0.000 0.511 170 D N 0.317 120.739 120.400 0.037 0.000 2.104 170 D HA -0.156 4.484 4.640 -0.001 0.000 0.194 170 D C 2.126 178.429 176.300 0.006 0.000 0.994 170 D CA 1.293 55.319 54.000 0.044 0.000 0.830 170 D CB -0.307 40.519 40.800 0.044 0.000 0.959 170 D HN 0.228 nan 8.370 nan 0.000 0.452 171 E N 0.382 120.560 120.200 -0.037 0.000 2.152 171 E HA -0.041 4.309 4.350 -0.001 0.000 0.192 171 E C 2.070 178.644 176.600 -0.044 0.000 0.983 171 E CA 0.633 57.010 56.400 -0.039 0.000 0.818 171 E CB -0.172 29.496 29.700 -0.055 0.000 0.758 171 E HN 0.216 nan 8.360 nan 0.000 0.467 172 A N 1.338 124.108 122.820 -0.083 0.000 1.902 172 A HA -0.152 4.168 4.320 -0.001 0.000 0.217 172 A C 2.317 179.899 177.584 -0.004 0.000 1.181 172 A CA 1.080 53.078 52.037 -0.065 0.000 0.623 172 A CB -0.634 18.287 19.000 -0.132 0.000 0.818 172 A HN 0.150 nan 8.150 nan 0.000 0.443 173 I N -0.881 119.702 120.570 0.021 0.000 2.142 173 I HA -0.251 3.919 4.170 -0.001 0.000 0.240 173 I C 2.653 178.789 176.117 0.031 0.000 1.078 173 I CA 1.150 62.475 61.300 0.043 0.000 1.343 173 I CB -0.280 37.758 38.000 0.065 0.000 1.046 173 I HN 0.183 nan 8.210 nan 0.000 0.405 174 R N 0.897 121.411 120.500 0.024 0.000 2.120 174 R HA -0.056 4.284 4.340 -0.001 0.000 0.234 174 R C 2.272 178.584 176.300 0.020 0.000 1.123 174 R CA 1.356 57.469 56.100 0.022 0.000 0.975 174 R CB -1.052 29.258 30.300 0.018 0.000 0.866 174 R HN 0.393 nan 8.270 nan 0.000 0.446 175 A N 0.444 123.274 122.820 0.017 0.000 2.024 175 A HA -0.102 4.218 4.320 -0.001 0.000 0.220 175 A C 2.325 179.926 177.584 0.028 0.000 1.164 175 A CA 1.584 53.634 52.037 0.022 0.000 0.643 175 A CB -0.192 18.819 19.000 0.019 0.000 0.806 175 A HN 0.121 nan 8.150 nan 0.000 0.451 176 V N -1.126 118.805 119.914 0.028 0.000 2.581 176 V HA 0.034 4.154 4.120 -0.001 0.000 0.240 176 V C 2.126 178.238 176.094 0.030 0.000 1.054 176 V CA 1.220 63.539 62.300 0.031 0.000 1.076 176 V CB -0.344 31.498 31.823 0.032 0.000 0.748 176 V HN 0.502 nan 8.190 nan 0.000 0.474 177 L N -0.210 121.031 121.223 0.029 0.000 2.590 177 L HA 0.510 4.849 4.340 -0.001 0.000 0.227 177 L C 1.179 178.063 176.870 0.024 0.000 1.099 177 L CA 0.685 55.542 54.840 0.028 0.000 0.872 177 L CB -0.208 41.869 42.059 0.030 0.000 1.088 177 L HN 0.544 nan 8.230 nan 0.000 0.479 178 G N 0.000 108.814 108.800 0.023 0.000 5.446 178 G HA2 0.000 3.960 3.960 -0.001 0.000 0.244 178 G HA3 0.000 3.960 3.960 -0.001 0.000 0.244 178 G CA 0.000 45.112 45.100 0.021 0.000 0.502 178 G HN 0.000 nan 8.290 nan 0.000 0.925