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 1ud9_1_C DATA FIRST_RESID 1 DATA SEQUENCE AHIVYDDVRD LKAIIQALLK LVDEALFDIK PEGIQLVAID KAHISLIKIE DATA SEQUENCE LPKEMFKEYD VPEEFKFGFN TQYMSKLLKA AKRKEEIIID ADSPEVVKLT DATA SEQUENCE LSGALNRVFN VNNIEVLPPX XXXXXLEFDI KATINASGLK NAIGEIAEVA DATA SEQUENCE DTLLISGNEE KVVVKGEGEN KVEVEFSKDT GSLADIEFNK ESSSAYDVEY DATA SEQUENCE LNDIISLTKL SDYVKVAFAD QKPMQLEFNM EGGGKVTYLL APKLS 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 A HA 0.000 nan 4.320 nan 0.000 0.244 1 A C 0.000 177.586 177.584 0.003 0.000 1.274 1 A CA 0.000 52.007 52.037 -0.050 0.000 0.836 1 A CB 0.000 18.969 19.000 -0.052 0.000 0.831 2 H N -0.090 118.876 119.070 -0.175 0.000 2.947 2 H HA 0.787 5.343 4.556 0.000 0.000 0.354 2 H C -1.617 173.568 175.328 -0.239 0.000 1.085 2 H CA -0.370 55.583 56.048 -0.159 0.000 1.253 2 H CB 1.066 30.768 29.762 -0.099 0.000 1.757 2 H HN 0.658 nan 8.280 nan 0.000 0.523 3 I N 5.242 125.487 120.570 -0.542 0.000 2.569 3 I HA 0.423 4.593 4.170 0.001 0.000 0.290 3 I C -1.013 174.886 176.117 -0.363 0.000 1.088 3 I CA -1.024 59.983 61.300 -0.488 0.000 1.047 3 I CB 2.295 39.936 38.000 -0.598 0.000 1.237 3 I HN 0.291 nan 8.210 nan 0.000 0.421 4 V N 5.770 125.623 119.914 -0.102 0.000 2.638 4 V HA 0.414 4.535 4.120 0.001 0.000 0.306 4 V C -1.418 174.870 176.094 0.324 0.000 1.052 4 V CA -0.759 61.554 62.300 0.021 0.000 0.885 4 V CB 2.187 33.992 31.823 -0.030 0.000 0.999 4 V HN 0.519 nan 8.190 nan 0.000 0.424 5 Y N 3.527 123.923 120.300 0.160 0.000 2.446 5 Y HA 0.452 5.002 4.550 0.001 0.000 0.345 5 Y C 0.982 176.895 175.900 0.021 0.000 0.984 5 Y CA -1.262 56.916 58.100 0.131 0.000 1.058 5 Y CB 2.008 40.546 38.460 0.130 0.000 1.220 5 Y HN 0.819 nan 8.280 nan 0.000 0.455 6 D N 0.870 120.826 120.400 -0.740 0.000 2.347 6 D HA -0.043 4.597 4.640 0.001 0.000 0.215 6 D C -0.414 175.657 176.300 -0.381 0.000 0.976 6 D CA 0.831 54.554 54.000 -0.462 0.000 0.884 6 D CB 0.192 40.754 40.800 -0.396 0.000 0.915 6 D HN 0.386 nan 8.370 nan 0.000 0.526 7 D N 0.027 120.144 120.400 -0.470 0.000 2.330 7 D HA 0.026 4.666 4.640 0.001 0.000 0.249 7 D C 0.697 177.079 176.300 0.136 0.000 1.306 7 D CA -0.632 53.299 54.000 -0.116 0.000 0.956 7 D CB 1.482 42.208 40.800 -0.123 0.000 1.261 7 D HN -0.175 nan 8.370 nan 0.000 0.544 8 V N 4.875 124.845 119.914 0.092 0.000 2.688 8 V HA -0.209 3.911 4.120 0.001 0.000 0.256 8 V C 2.053 178.179 176.094 0.053 0.000 1.084 8 V CA 1.859 64.213 62.300 0.091 0.000 1.103 8 V CB -0.227 31.616 31.823 0.033 0.000 0.688 8 V HN 0.464 nan 8.190 nan 0.000 0.480 9 R N -0.254 120.268 120.500 0.038 0.000 2.152 9 R HA -0.137 4.203 4.340 0.001 0.000 0.232 9 R C 1.916 178.222 176.300 0.011 0.000 1.117 9 R CA 1.668 57.773 56.100 0.008 0.000 0.981 9 R CB -0.370 29.928 30.300 -0.004 0.000 0.870 9 R HN 0.560 nan 8.270 nan 0.000 0.451 10 D N 0.694 121.131 120.400 0.062 0.000 2.123 10 D HA -0.131 4.509 4.640 0.001 0.000 0.200 10 D C 1.832 178.113 176.300 -0.032 0.000 0.976 10 D CA 0.787 54.803 54.000 0.026 0.000 0.831 10 D CB -0.157 40.703 40.800 0.101 0.000 0.974 10 D HN 0.076 nan 8.370 nan 0.000 0.469 11 L N 1.381 122.587 121.223 -0.028 0.000 2.056 11 L HA -0.111 4.230 4.340 0.001 0.000 0.207 11 L C 2.040 178.892 176.870 -0.029 0.000 1.078 11 L CA 1.796 56.606 54.840 -0.049 0.000 0.749 11 L CB -0.454 41.570 42.059 -0.059 0.000 0.901 11 L HN -0.151 nan 8.230 nan 0.000 0.433 12 K N -0.523 119.857 120.400 -0.033 0.000 2.057 12 K HA -0.167 4.154 4.320 0.001 0.000 0.207 12 K C 1.977 178.551 176.600 -0.044 0.000 1.049 12 K CA 1.390 57.651 56.287 -0.043 0.000 0.931 12 K CB -0.262 32.208 32.500 -0.049 0.000 0.714 12 K HN 0.465 nan 8.250 nan 0.000 0.440 13 A N 1.206 123.993 122.820 -0.055 0.000 1.933 13 A HA -0.114 4.207 4.320 0.001 0.000 0.218 13 A C 2.075 179.609 177.584 -0.084 0.000 1.175 13 A CA 1.328 53.315 52.037 -0.083 0.000 0.628 13 A CB -0.483 18.453 19.000 -0.108 0.000 0.814 13 A HN 0.352 nan 8.150 nan 0.000 0.444 14 I N -0.057 120.478 120.570 -0.058 0.000 2.252 14 I HA -0.216 3.955 4.170 0.001 0.000 0.245 14 I C 2.102 178.229 176.117 0.016 0.000 1.102 14 I CA 0.869 62.154 61.300 -0.025 0.000 1.385 14 I CB -0.178 37.832 38.000 0.018 0.000 1.064 14 I HN 0.246 nan 8.210 nan 0.000 0.414 15 I N 0.390 120.980 120.570 0.034 0.000 2.315 15 I HA -0.264 3.906 4.170 0.001 0.000 0.248 15 I C 2.536 178.671 176.117 0.031 0.000 1.117 15 I CA 1.421 62.763 61.300 0.071 0.000 1.404 15 I CB -1.240 36.799 38.000 0.065 0.000 1.071 15 I HN 0.332 nan 8.210 nan 0.000 0.419 16 Q N 1.485 121.278 119.800 -0.011 0.000 2.170 16 Q HA -0.088 4.253 4.340 0.001 0.000 0.203 16 Q C 2.148 178.124 176.000 -0.040 0.000 0.976 16 Q CA 2.147 57.932 55.803 -0.029 0.000 0.858 16 Q CB -0.200 28.508 28.738 -0.049 0.000 0.907 16 Q HN 0.450 nan 8.270 nan 0.000 0.433 17 A N -0.217 122.571 122.820 -0.052 0.000 1.898 17 A HA 0.017 4.337 4.320 0.001 0.000 0.214 17 A C 2.071 179.646 177.584 -0.015 0.000 1.183 17 A CA 0.859 52.856 52.037 -0.068 0.000 0.622 17 A CB -0.585 18.345 19.000 -0.117 0.000 0.824 17 A HN 0.419 nan 8.150 nan 0.000 0.444 18 L N -0.064 121.169 121.223 0.016 0.000 2.079 18 L HA -0.205 4.135 4.340 0.001 0.000 0.210 18 L C 2.512 179.393 176.870 0.017 0.000 1.081 18 L CA 1.518 56.379 54.840 0.033 0.000 0.752 18 L CB -0.708 41.387 42.059 0.060 0.000 0.896 18 L HN 0.637 nan 8.230 nan 0.000 0.433 19 L N -2.537 118.698 121.223 0.019 0.000 2.353 19 L HA -0.100 4.241 4.340 0.001 0.000 0.220 19 L C 2.110 178.975 176.870 -0.008 0.000 1.133 19 L CA 1.562 56.407 54.840 0.008 0.000 0.798 19 L CB -0.768 41.303 42.059 0.020 0.000 0.922 19 L HN -0.045 nan 8.230 nan 0.000 0.445 20 K N -0.038 120.352 120.400 -0.016 0.000 2.432 20 K HA 0.158 4.479 4.320 0.001 0.000 0.196 20 K C 1.725 178.315 176.600 -0.017 0.000 1.038 20 K CA 0.772 57.038 56.287 -0.035 0.000 0.986 20 K CB -0.045 32.418 32.500 -0.060 0.000 0.782 20 K HN 0.365 nan 8.250 nan 0.000 0.485 21 L N -0.680 120.553 121.223 0.017 0.000 2.349 21 L HA 0.053 4.393 4.340 0.001 0.000 0.200 21 L C 0.631 177.517 176.870 0.027 0.000 1.064 21 L CA 0.403 55.273 54.840 0.050 0.000 0.821 21 L CB 0.242 42.353 42.059 0.087 0.000 1.027 21 L HN -0.132 nan 8.230 nan 0.000 0.476 22 V N -5.566 114.345 119.914 -0.004 0.000 3.049 22 V HA 0.515 4.635 4.120 0.001 0.000 0.309 22 V C -0.254 175.807 176.094 -0.055 0.000 1.148 22 V CA -0.793 61.488 62.300 -0.032 0.000 0.990 22 V CB 1.883 33.669 31.823 -0.062 0.000 1.039 22 V HN -0.085 nan 8.190 nan 0.000 0.430 23 D N 0.807 121.171 120.400 -0.061 0.000 2.305 23 D HA 0.188 4.828 4.640 0.001 0.000 0.206 23 D C 0.395 176.622 176.300 -0.121 0.000 0.974 23 D CA 1.049 55.012 54.000 -0.062 0.000 0.871 23 D CB 0.568 41.342 40.800 -0.042 0.000 0.947 23 D HN 0.849 nan 8.370 nan 0.000 0.516 24 E N -0.639 119.450 120.200 -0.186 0.000 2.367 24 E HA 0.738 5.088 4.350 0.001 0.000 0.273 24 E C -1.049 175.290 176.600 -0.434 0.000 0.903 24 E CA -0.902 55.304 56.400 -0.324 0.000 0.764 24 E CB 2.932 32.493 29.700 -0.232 0.000 1.252 24 E HN -0.021 nan 8.360 nan 0.000 0.446 25 A N 1.263 123.621 122.820 -0.769 0.000 2.588 25 A HA 0.785 5.105 4.320 0.001 0.000 0.290 25 A C -2.089 175.100 177.584 -0.658 0.000 1.136 25 A CA -0.613 51.015 52.037 -0.683 0.000 0.681 25 A CB 1.422 20.019 19.000 -0.671 0.000 1.282 25 A HN 0.377 nan 8.150 nan 0.000 0.421 26 L N -0.101 120.927 121.223 -0.325 0.000 2.410 26 L HA 0.776 5.117 4.340 0.001 0.000 0.270 26 L C -1.793 175.095 176.870 0.028 0.000 0.983 26 L CA -0.259 54.532 54.840 -0.082 0.000 0.822 26 L CB 1.277 43.308 42.059 -0.046 0.000 1.285 26 L HN 0.593 nan 8.230 nan 0.000 0.409 27 F N 3.024 123.161 119.950 0.312 0.000 2.408 27 F HA 0.352 4.879 4.527 0.001 0.000 0.344 27 F C 0.251 176.085 175.800 0.056 0.000 1.112 27 F CA -0.417 57.694 58.000 0.186 0.000 1.096 27 F CB 1.397 40.485 39.000 0.147 0.000 1.129 27 F HN 0.448 nan 8.300 nan 0.000 0.486 28 D N 5.223 125.753 120.400 0.217 0.000 2.412 28 D HA 0.312 4.952 4.640 0.001 0.000 0.224 28 D C -0.593 175.703 176.300 -0.008 0.000 1.093 28 D CA -0.157 53.886 54.000 0.073 0.000 0.850 28 D CB 0.640 41.484 40.800 0.072 0.000 1.046 28 D HN 0.336 nan 8.370 nan 0.000 0.507 29 I N 4.228 124.675 120.570 -0.205 0.000 2.306 29 I HA 0.238 4.408 4.170 0.001 0.000 0.288 29 I C 0.679 176.704 176.117 -0.153 0.000 1.036 29 I CA -0.514 60.605 61.300 -0.303 0.000 1.221 29 I CB 0.816 38.334 38.000 -0.804 0.000 1.385 29 I HN -0.004 nan 8.210 nan 0.000 0.472 30 K N 6.592 127.002 120.400 0.017 0.000 2.258 30 K HA 0.446 4.766 4.320 0.001 0.000 0.236 30 K C -1.906 174.804 176.600 0.183 0.000 1.008 30 K CA -1.668 54.669 56.287 0.083 0.000 0.869 30 K CB 1.539 34.078 32.500 0.065 0.000 1.171 30 K HN 0.047 nan 8.250 nan 0.000 0.447 31 P HA -0.218 nan 4.420 nan 0.000 0.217 31 P C 0.497 177.923 177.300 0.210 0.000 1.148 31 P CA 1.362 64.583 63.100 0.202 0.000 0.828 31 P CB 0.259 32.030 31.700 0.119 0.000 0.783 32 E N -1.055 119.196 120.200 0.084 0.000 2.479 32 E HA 0.278 4.629 4.350 0.001 0.000 0.193 32 E C 1.043 177.532 176.600 -0.185 0.000 1.049 32 E CA 0.500 56.878 56.400 -0.035 0.000 0.870 32 E CB 0.011 29.702 29.700 -0.014 0.000 0.944 32 E HN 0.150 nan 8.360 nan 0.000 0.492 33 G N 0.520 109.218 108.800 -0.169 0.000 2.369 33 G HA2 0.266 4.226 3.960 0.001 0.000 0.293 33 G HA3 0.266 4.226 3.960 0.001 0.000 0.293 33 G C -1.659 173.250 174.900 0.014 0.000 1.301 33 G CA -0.867 44.083 45.100 -0.250 0.000 0.913 33 G HN 0.051 nan 8.290 nan 0.000 0.540 34 I N 0.608 121.201 120.570 0.039 0.000 2.474 34 I HA 0.525 4.696 4.170 0.001 0.000 0.294 34 I C -0.049 176.130 176.117 0.102 0.000 1.005 34 I CA -0.625 60.713 61.300 0.063 0.000 1.113 34 I CB 2.159 40.166 38.000 0.012 0.000 1.289 34 I HN 0.466 nan 8.210 nan 0.000 0.436 35 Q N 5.641 125.521 119.800 0.132 0.000 2.423 35 Q HA 0.776 5.116 4.340 0.001 0.000 0.278 35 Q C -1.499 174.622 176.000 0.201 0.000 1.097 35 Q CA -0.884 55.005 55.803 0.142 0.000 0.809 35 Q CB 3.722 32.513 28.738 0.088 0.000 1.391 35 Q HN 0.513 nan 8.270 nan 0.000 0.428 36 L N 0.758 122.081 121.223 0.167 0.000 2.505 36 L HA 0.704 5.044 4.340 0.001 0.000 0.259 36 L C -1.933 174.975 176.870 0.062 0.000 0.952 36 L CA -0.759 54.151 54.840 0.118 0.000 0.840 36 L CB 2.240 44.371 42.059 0.120 0.000 1.358 36 L HN 0.473 nan 8.230 nan 0.000 0.409 37 V N 3.262 123.187 119.914 0.019 0.000 2.638 37 V HA 0.922 5.042 4.120 0.001 0.000 0.306 37 V C -0.487 175.592 176.094 -0.026 0.000 1.052 37 V CA -0.150 62.152 62.300 0.004 0.000 0.885 37 V CB 1.717 33.537 31.823 -0.005 0.000 0.999 37 V HN 0.893 nan 8.190 nan 0.000 0.424 38 A N 5.254 128.062 122.820 -0.020 0.000 2.398 38 A HA 0.926 5.247 4.320 0.001 0.000 0.301 38 A C -1.244 176.326 177.584 -0.023 0.000 1.041 38 A CA -0.476 51.540 52.037 -0.036 0.000 0.711 38 A CB 1.487 20.465 19.000 -0.037 0.000 1.240 38 A HN 0.910 nan 8.150 nan 0.000 0.420 39 I N 2.040 122.585 120.570 -0.041 0.000 2.608 39 I HA 0.453 4.624 4.170 0.001 0.000 0.295 39 I C -0.871 175.271 176.117 0.043 0.000 1.049 39 I CA -0.755 60.519 61.300 -0.043 0.000 1.063 39 I CB 1.943 39.828 38.000 -0.191 0.000 1.248 39 I HN 0.880 nan 8.210 nan 0.000 0.424 40 D N 5.709 126.171 120.400 0.103 0.000 2.358 40 D HA 0.036 4.676 4.640 0.001 0.000 0.244 40 D C 0.746 177.192 176.300 0.243 0.000 1.163 40 D CA -0.324 53.766 54.000 0.151 0.000 0.945 40 D CB 0.897 41.800 40.800 0.172 0.000 1.152 40 D HN 0.567 nan 8.370 nan 0.000 0.451 41 K N 0.205 120.699 120.400 0.158 0.000 2.103 41 K HA -0.187 4.134 4.320 0.001 0.000 0.207 41 K C 1.624 178.245 176.600 0.035 0.000 1.048 41 K CA 1.385 57.726 56.287 0.091 0.000 0.930 41 K CB -0.344 32.173 32.500 0.028 0.000 0.716 41 K HN 0.512 nan 8.250 nan 0.000 0.444 42 A N -0.110 122.769 122.820 0.097 0.000 2.238 42 A HA -0.006 4.314 4.320 0.001 0.000 0.208 42 A C -0.364 177.291 177.584 0.118 0.000 1.177 42 A CA 0.555 52.630 52.037 0.065 0.000 0.804 42 A CB -0.591 18.465 19.000 0.093 0.000 0.823 42 A HN 0.652 nan 8.150 nan 0.000 0.482 43 H N -1.970 117.114 119.070 0.024 0.000 2.791 43 H HA -0.151 4.405 4.556 0.001 0.000 0.302 43 H C 0.702 176.022 175.328 -0.013 0.000 1.198 43 H CA 0.504 56.555 56.048 0.005 0.000 1.145 43 H CB -1.419 28.342 29.762 -0.002 0.000 1.385 43 H HN 0.576 nan 8.280 nan 0.000 0.409 44 I N -0.291 120.324 120.570 0.074 0.000 3.265 44 I HA -0.005 4.165 4.170 0.001 0.000 0.282 44 I C 0.959 177.040 176.117 -0.059 0.000 1.207 44 I CA 0.897 62.175 61.300 -0.037 0.000 1.449 44 I CB 0.518 38.439 38.000 -0.132 0.000 1.121 44 I HN 0.280 nan 8.210 nan 0.000 0.442 45 S N 1.146 116.863 115.700 0.028 0.000 2.579 45 S HA 0.776 5.246 4.470 0.001 0.000 0.272 45 S C -0.934 173.652 174.600 -0.023 0.000 1.141 45 S CA -0.798 57.378 58.200 -0.041 0.000 0.843 45 S CB 2.439 65.742 63.200 0.171 0.000 1.122 45 S HN 0.095 nan 8.310 nan 0.000 0.468 46 L N -1.156 119.989 121.223 -0.129 0.000 2.518 46 L HA 0.851 5.192 4.340 0.001 0.000 0.257 46 L C -1.696 175.191 176.870 0.029 0.000 0.980 46 L CA -0.859 53.961 54.840 -0.034 0.000 0.837 46 L CB 1.203 43.218 42.059 -0.074 0.000 1.410 46 L HN 0.817 nan 8.230 nan 0.000 0.410 47 I N 1.451 122.078 120.570 0.095 0.000 2.498 47 I HA 0.566 4.736 4.170 0.001 0.000 0.290 47 I C -0.734 175.436 176.117 0.089 0.000 1.032 47 I CA -0.553 60.839 61.300 0.154 0.000 1.073 47 I CB 2.121 40.231 38.000 0.182 0.000 1.251 47 I HN 0.729 nan 8.210 nan 0.000 0.426 48 K N 7.076 127.534 120.400 0.097 0.000 2.324 48 K HA 0.723 5.043 4.320 0.001 0.000 0.253 48 K C -1.604 175.056 176.600 0.100 0.000 0.932 48 K CA -0.518 55.815 56.287 0.077 0.000 0.799 48 K CB 1.765 34.298 32.500 0.056 0.000 1.154 48 K HN 0.536 nan 8.250 nan 0.000 0.425 49 I N 3.104 123.736 120.570 0.103 0.000 2.498 49 I HA 0.274 4.444 4.170 0.001 0.000 0.290 49 I C -0.874 175.306 176.117 0.106 0.000 1.032 49 I CA -0.663 60.706 61.300 0.116 0.000 1.073 49 I CB 2.190 40.286 38.000 0.160 0.000 1.251 49 I HN 0.589 nan 8.210 nan 0.000 0.426 50 E N 7.445 127.694 120.200 0.082 0.000 2.244 50 E HA 0.514 4.864 4.350 0.001 0.000 0.260 50 E C -1.322 175.307 176.600 0.049 0.000 0.884 50 E CA -0.520 55.919 56.400 0.065 0.000 0.777 50 E CB 2.309 32.039 29.700 0.048 0.000 1.197 50 E HN 0.429 nan 8.360 nan 0.000 0.416 51 L N 4.613 125.873 121.223 0.063 0.000 2.417 51 L HA 0.408 4.749 4.340 0.001 0.000 0.259 51 L C -2.497 174.434 176.870 0.103 0.000 1.023 51 L CA -2.184 52.696 54.840 0.067 0.000 0.901 51 L CB 0.916 43.055 42.059 0.132 0.000 1.227 51 L HN 0.210 nan 8.230 nan 0.000 0.454 52 P HA 0.083 nan 4.420 nan 0.000 0.272 52 P C 0.441 177.717 177.300 -0.040 0.000 1.223 52 P CA -0.564 62.513 63.100 -0.038 0.000 0.784 52 P CB 0.709 32.389 31.700 -0.032 0.000 0.923 53 K N 1.242 121.462 120.400 -0.300 0.000 2.152 53 K HA -0.224 4.097 4.320 0.001 0.000 0.206 53 K C 0.982 177.593 176.600 0.019 0.000 1.048 53 K CA 1.758 57.759 56.287 -0.476 0.000 0.933 53 K CB -0.530 31.579 32.500 -0.651 0.000 0.721 53 K HN 0.198 nan 8.250 nan 0.000 0.447 54 E N 1.310 121.511 120.200 0.001 0.000 2.265 54 E HA -0.149 4.201 4.350 0.001 0.000 0.196 54 E C 1.885 178.509 176.600 0.041 0.000 0.996 54 E CA 1.617 58.038 56.400 0.034 0.000 0.832 54 E CB -0.302 29.401 29.700 0.006 0.000 0.756 54 E HN 0.688 nan 8.360 nan 0.000 0.491 55 M N -1.360 118.241 119.600 0.002 0.000 2.618 55 M HA 0.180 4.660 4.480 0.001 0.000 0.240 55 M C -0.421 175.777 176.300 -0.170 0.000 1.123 55 M CA 0.493 55.725 55.300 -0.113 0.000 1.060 55 M CB 0.192 32.663 32.600 -0.216 0.000 1.535 55 M HN -0.214 nan 8.290 nan 0.000 0.507 56 F N 1.550 121.577 119.950 0.128 0.000 2.422 56 F HA 0.375 4.902 4.527 0.000 0.000 0.333 56 F C 1.441 177.304 175.800 0.105 0.000 1.095 56 F CA -0.789 57.325 58.000 0.191 0.000 1.038 56 F CB 1.266 40.422 39.000 0.260 0.000 1.156 56 F HN -0.027 nan 8.300 nan 0.000 0.483 57 K N 1.156 121.699 120.400 0.237 0.000 2.063 57 K HA -0.091 4.229 4.320 0.001 0.000 0.208 57 K C -0.324 176.375 176.600 0.165 0.000 1.048 57 K CA 1.594 57.959 56.287 0.131 0.000 0.928 57 K CB 0.165 32.702 32.500 0.063 0.000 0.713 57 K HN 0.703 nan 8.250 nan 0.000 0.442 58 E N -1.341 118.984 120.200 0.207 0.000 2.314 58 E HA 0.225 4.575 4.350 0.001 0.000 0.272 58 E C -1.914 174.801 176.600 0.192 0.000 0.884 58 E CA -0.810 55.695 56.400 0.175 0.000 0.753 58 E CB 1.992 31.775 29.700 0.138 0.000 1.213 58 E HN 0.091 nan 8.360 nan 0.000 0.432 59 Y N 1.965 122.277 120.300 0.021 0.000 2.287 59 Y HA 0.210 4.760 4.550 0.000 0.000 0.325 59 Y C -1.795 174.088 175.900 -0.029 0.000 1.139 59 Y CA -0.664 57.386 58.100 -0.083 0.000 1.167 59 Y CB 1.246 39.650 38.460 -0.094 0.000 1.158 59 Y HN 0.452 nan 8.280 nan 0.000 0.434 60 D N 5.208 125.483 120.400 -0.208 0.000 2.358 60 D HA 0.397 5.037 4.640 0.001 0.000 0.253 60 D C -1.795 174.400 176.300 -0.174 0.000 1.288 60 D CA -0.109 53.845 54.000 -0.077 0.000 0.950 60 D CB 1.314 42.118 40.800 0.007 0.000 1.197 60 D HN 0.210 nan 8.370 nan 0.000 0.550 61 V N 6.707 126.539 119.914 -0.136 0.000 2.289 61 V HA 0.279 4.400 4.120 0.001 0.000 0.272 61 V C -1.487 174.634 176.094 0.044 0.000 1.026 61 V CA -1.345 60.917 62.300 -0.064 0.000 0.807 61 V CB 1.553 33.318 31.823 -0.096 0.000 1.044 61 V HN 0.387 nan 8.190 nan 0.000 0.443 62 P HA -0.100 nan 4.420 nan 0.000 0.216 62 P C 0.275 177.612 177.300 0.062 0.000 1.150 62 P CA 1.248 64.372 63.100 0.040 0.000 0.837 62 P CB 0.302 32.012 31.700 0.016 0.000 0.786 63 E N -0.147 120.105 120.200 0.087 0.000 2.275 63 E HA 0.163 4.514 4.350 0.001 0.000 0.270 63 E C -0.717 176.009 176.600 0.209 0.000 0.882 63 E CA -1.086 55.382 56.400 0.113 0.000 0.758 63 E CB 1.055 30.801 29.700 0.077 0.000 1.195 63 E HN 0.232 nan 8.360 nan 0.000 0.419 64 E N 3.251 123.561 120.200 0.183 0.000 2.398 64 E HA 0.408 4.758 4.350 0.001 0.000 0.263 64 E C -0.655 176.150 176.600 0.342 0.000 1.046 64 E CA -0.498 56.028 56.400 0.210 0.000 0.908 64 E CB 0.215 29.986 29.700 0.117 0.000 0.963 64 E HN 0.468 nan 8.360 nan 0.000 0.431 65 F N -1.137 118.858 119.950 0.075 0.000 2.645 65 F HA 0.599 5.127 4.527 0.000 0.000 0.310 65 F C -1.181 174.707 175.800 0.147 0.000 1.102 65 F CA -1.478 56.582 58.000 0.101 0.000 0.952 65 F CB 1.592 40.655 39.000 0.106 0.000 1.326 65 F HN 0.179 nan 8.300 nan 0.000 0.456 66 K N 1.704 122.250 120.400 0.242 0.000 2.221 66 K HA 0.528 4.848 4.320 0.001 0.000 0.258 66 K C -2.108 174.679 176.600 0.311 0.000 0.944 66 K CA -0.680 55.703 56.287 0.159 0.000 0.823 66 K CB 2.659 35.236 32.500 0.127 0.000 1.113 66 K HN 0.697 nan 8.250 nan 0.000 0.431 67 F N 1.248 121.292 119.950 0.157 0.000 2.496 67 F HA 0.379 4.906 4.527 0.001 0.000 0.341 67 F C -0.016 175.976 175.800 0.321 0.000 1.134 67 F CA -0.445 57.722 58.000 0.278 0.000 0.968 67 F CB 1.372 40.554 39.000 0.305 0.000 1.205 67 F HN 0.609 nan 8.300 nan 0.000 0.436 68 G N 5.343 114.014 108.800 -0.216 0.000 2.377 68 G HA2 0.526 4.486 3.960 0.001 0.000 0.299 68 G HA3 0.526 4.486 3.960 0.001 0.000 0.299 68 G C -1.500 173.330 174.900 -0.116 0.000 1.150 68 G CA -0.434 44.591 45.100 -0.124 0.000 0.847 68 G HN 0.699 nan 8.290 nan 0.000 0.501 69 F N -0.159 119.728 119.950 -0.106 0.000 2.685 69 F HA 0.570 5.097 4.527 0.001 0.000 0.315 69 F C -0.852 174.960 175.800 0.021 0.000 1.126 69 F CA -1.712 56.294 58.000 0.010 0.000 0.950 69 F CB 1.817 40.960 39.000 0.239 0.000 1.360 69 F HN 0.396 nan 8.300 nan 0.000 0.469 70 N N 1.073 119.886 118.700 0.189 0.000 2.426 70 N HA 0.144 4.884 4.740 0.001 0.000 0.257 70 N C 0.823 176.488 175.510 0.259 0.000 1.002 70 N CA 0.428 53.532 53.050 0.090 0.000 0.942 70 N CB 1.918 40.476 38.487 0.117 0.000 1.112 70 N HN 0.965 nan 8.380 nan 0.000 0.499 71 T N 1.541 116.143 114.554 0.079 0.000 2.746 71 T HA -0.187 4.163 4.350 0.001 0.000 0.267 71 T C 1.433 176.237 174.700 0.174 0.000 1.039 71 T CA 1.251 63.471 62.100 0.200 0.000 1.142 71 T CB -0.106 68.798 68.868 0.060 0.000 0.866 71 T HN 0.565 nan 8.240 nan 0.000 0.444 72 Q N -0.630 119.245 119.800 0.125 0.000 2.167 72 Q HA -0.043 4.298 4.340 0.001 0.000 0.202 72 Q C 2.053 178.140 176.000 0.145 0.000 0.970 72 Q CA 1.300 57.167 55.803 0.106 0.000 0.855 72 Q CB -0.306 28.482 28.738 0.084 0.000 0.911 72 Q HN 0.693 nan 8.270 nan 0.000 0.438 73 Y N 0.713 121.060 120.300 0.077 0.000 2.181 73 Y HA -0.222 4.328 4.550 0.001 0.000 0.288 73 Y C 2.032 177.981 175.900 0.080 0.000 1.146 73 Y CA 1.320 59.468 58.100 0.081 0.000 1.164 73 Y CB -0.002 38.519 38.460 0.101 0.000 0.982 73 Y HN 0.053 nan 8.280 nan 0.000 0.515 74 M N -0.878 118.770 119.600 0.079 0.000 2.175 74 M HA -0.181 4.299 4.480 0.001 0.000 0.264 74 M C 2.559 178.785 176.300 -0.124 0.000 1.063 74 M CA 1.733 57.002 55.300 -0.050 0.000 1.119 74 M CB -1.544 31.136 32.600 0.133 0.000 1.377 74 M HN 0.354 nan 8.290 nan 0.000 0.415 75 S N 0.163 115.840 115.700 -0.038 0.000 2.368 75 S HA -0.125 4.346 4.470 0.001 0.000 0.225 75 S C 1.974 176.502 174.600 -0.119 0.000 1.030 75 S CA 1.127 59.291 58.200 -0.059 0.000 0.999 75 S CB 0.053 63.246 63.200 -0.010 0.000 0.844 75 S HN 0.270 nan 8.310 nan 0.000 0.459 76 K N 1.042 121.362 120.400 -0.134 0.000 2.148 76 K HA 0.111 4.431 4.320 0.001 0.000 0.204 76 K C 2.046 178.497 176.600 -0.248 0.000 1.050 76 K CA 0.740 56.938 56.287 -0.148 0.000 0.942 76 K CB -0.658 31.786 32.500 -0.093 0.000 0.724 76 K HN 0.442 nan 8.250 nan 0.000 0.446 77 L N 0.408 121.386 121.223 -0.408 0.000 2.141 77 L HA -0.091 4.249 4.340 0.001 0.000 0.209 77 L C 1.766 178.255 176.870 -0.635 0.000 1.094 77 L CA 0.837 55.333 54.840 -0.573 0.000 0.763 77 L CB -0.215 41.431 42.059 -0.687 0.000 0.908 77 L HN 0.057 nan 8.230 nan 0.000 0.437 78 L N -0.599 120.376 121.223 -0.414 0.000 2.685 78 L HA 0.035 4.376 4.340 0.001 0.000 0.233 78 L C 2.089 178.843 176.870 -0.194 0.000 1.173 78 L CA -0.014 54.631 54.840 -0.325 0.000 0.961 78 L CB -0.214 41.709 42.059 -0.226 0.000 1.217 78 L HN 0.157 nan 8.230 nan 0.000 0.478 79 K N 1.503 121.800 120.400 -0.172 0.000 2.147 79 K HA -0.128 4.192 4.320 0.001 0.000 0.205 79 K C 1.946 178.505 176.600 -0.068 0.000 1.049 79 K CA 1.311 57.539 56.287 -0.098 0.000 0.936 79 K CB 0.106 32.561 32.500 -0.076 0.000 0.722 79 K HN 0.359 nan 8.250 nan 0.000 0.446 80 A N 0.657 123.439 122.820 -0.064 0.000 2.206 80 A HA 0.218 4.538 4.320 0.001 0.000 0.211 80 A C 0.795 178.366 177.584 -0.022 0.000 1.158 80 A CA 0.561 52.584 52.037 -0.023 0.000 0.761 80 A CB -0.219 18.790 19.000 0.014 0.000 0.801 80 A HN 0.343 nan 8.150 nan 0.000 0.473 81 A N 0.257 123.049 122.820 -0.047 0.000 2.451 81 A HA 0.462 4.783 4.320 0.001 0.000 0.266 81 A C 0.860 178.427 177.584 -0.028 0.000 1.119 81 A CA 0.059 52.075 52.037 -0.034 0.000 0.786 81 A CB 0.128 19.097 19.000 -0.052 0.000 1.061 81 A HN 0.478 nan 8.150 nan 0.000 0.503 82 K N 1.753 122.143 120.400 -0.017 0.000 2.504 82 K HA 0.142 4.462 4.320 0.001 0.000 0.203 82 K C 0.587 177.178 176.600 -0.015 0.000 1.350 82 K CA 0.200 56.477 56.287 -0.017 0.000 0.953 82 K CB 0.655 33.147 32.500 -0.013 0.000 1.243 82 K HN 0.688 nan 8.250 nan 0.000 0.534 83 R N 1.396 121.889 120.500 -0.011 0.000 2.923 83 R HA 0.294 4.634 4.340 0.001 0.000 0.252 83 R C -0.556 175.737 176.300 -0.012 0.000 1.130 83 R CA -0.849 55.243 56.100 -0.012 0.000 1.043 83 R CB 1.254 31.549 30.300 -0.009 0.000 1.205 83 R HN -0.141 nan 8.270 nan 0.000 0.495 84 K N 1.938 122.328 120.400 -0.017 0.000 2.436 84 K HA -0.025 4.295 4.320 0.001 0.000 0.282 84 K C -0.839 175.749 176.600 -0.020 0.000 1.044 84 K CA 0.895 57.168 56.287 -0.023 0.000 1.028 84 K CB 0.391 32.870 32.500 -0.035 0.000 0.919 84 K HN 0.434 nan 8.250 nan 0.000 0.474 85 E N 3.088 123.279 120.200 -0.016 0.000 2.383 85 E HA 0.142 4.492 4.350 0.001 0.000 0.275 85 E C -1.229 175.364 176.600 -0.011 0.000 0.918 85 E CA -0.902 55.495 56.400 -0.007 0.000 0.764 85 E CB 1.916 31.624 29.700 0.013 0.000 1.252 85 E HN 0.547 nan 8.360 nan 0.000 0.449 86 E N 1.502 121.696 120.200 -0.010 0.000 2.354 86 E HA 0.258 4.608 4.350 0.001 0.000 0.269 86 E C -0.803 175.814 176.600 0.029 0.000 1.036 86 E CA -0.100 56.295 56.400 -0.009 0.000 0.876 86 E CB 1.154 30.852 29.700 -0.005 0.000 1.009 86 E HN 0.325 nan 8.360 nan 0.000 0.416 87 I N 4.021 124.625 120.570 0.057 0.000 2.433 87 I HA 0.338 4.508 4.170 0.001 0.000 0.292 87 I C -1.118 175.022 176.117 0.038 0.000 1.001 87 I CA -0.668 60.670 61.300 0.063 0.000 1.119 87 I CB 0.856 38.904 38.000 0.080 0.000 1.289 87 I HN 0.428 nan 8.210 nan 0.000 0.438 88 I N 8.274 128.849 120.570 0.009 0.000 2.339 88 I HA 0.396 4.566 4.170 0.001 0.000 0.290 88 I C -0.611 175.462 176.117 -0.074 0.000 0.994 88 I CA -0.386 60.880 61.300 -0.057 0.000 1.191 88 I CB 1.527 39.529 38.000 0.003 0.000 1.343 88 I HN 0.423 nan 8.210 nan 0.000 0.458 89 I N 5.669 126.135 120.570 -0.173 0.000 2.389 89 I HA 0.336 4.507 4.170 0.001 0.000 0.288 89 I C -0.982 175.059 176.117 -0.125 0.000 0.999 89 I CA -0.547 60.662 61.300 -0.151 0.000 1.129 89 I CB 1.387 39.258 38.000 -0.215 0.000 1.288 89 I HN 0.423 nan 8.210 nan 0.000 0.444 90 D N 6.257 126.635 120.400 -0.037 0.000 2.391 90 D HA 0.616 5.256 4.640 0.001 0.000 0.245 90 D C -0.678 175.600 176.300 -0.037 0.000 1.069 90 D CA -0.256 53.759 54.000 0.025 0.000 0.831 90 D CB 2.444 43.281 40.800 0.061 0.000 1.204 90 D HN 0.569 nan 8.370 nan 0.000 0.503 91 A N 2.204 124.989 122.820 -0.058 0.000 2.522 91 A HA 0.313 4.633 4.320 0.001 0.000 0.285 91 A C 0.175 177.670 177.584 -0.148 0.000 1.198 91 A CA -0.630 51.338 52.037 -0.115 0.000 0.742 91 A CB 0.763 19.678 19.000 -0.142 0.000 1.176 91 A HN 0.265 nan 8.150 nan 0.000 0.444 92 D N 1.008 121.343 120.400 -0.109 0.000 2.289 92 D HA 0.032 4.672 4.640 0.001 0.000 0.207 92 D C 1.041 177.261 176.300 -0.134 0.000 0.966 92 D CA 1.857 55.797 54.000 -0.100 0.000 0.868 92 D CB 0.454 41.218 40.800 -0.059 0.000 0.943 92 D HN 0.678 nan 8.370 nan 0.000 0.514 93 S N -1.505 114.093 115.700 -0.168 0.000 2.671 93 S HA 0.451 4.921 4.470 0.001 0.000 0.277 93 S C -2.586 171.830 174.600 -0.306 0.000 1.165 93 S CA -1.029 57.051 58.200 -0.200 0.000 0.822 93 S CB 2.123 65.265 63.200 -0.098 0.000 1.150 93 S HN -0.344 nan 8.310 nan 0.000 0.479 94 P HA 0.151 nan 4.420 nan 0.000 0.229 94 P C 0.684 178.065 177.300 0.135 0.000 1.160 94 P CA 0.696 63.635 63.100 -0.268 0.000 0.777 94 P CB 0.011 31.671 31.700 -0.066 0.000 0.814 95 E N -1.036 119.210 120.200 0.078 0.000 2.285 95 E HA 0.030 4.380 4.350 0.001 0.000 0.194 95 E C 0.077 176.826 176.600 0.249 0.000 0.997 95 E CA 0.559 57.046 56.400 0.145 0.000 0.845 95 E CB 0.209 29.950 29.700 0.068 0.000 0.782 95 E HN 0.058 nan 8.360 nan 0.000 0.491 96 V N 1.259 121.306 119.914 0.220 0.000 2.733 96 V HA 0.220 4.340 4.120 0.001 0.000 0.306 96 V C -0.610 175.565 176.094 0.135 0.000 1.084 96 V CA -0.837 61.604 62.300 0.235 0.000 0.905 96 V CB 2.263 34.159 31.823 0.122 0.000 1.010 96 V HN -0.202 nan 8.190 nan 0.000 0.424 97 V N 4.755 124.731 119.914 0.105 0.000 2.435 97 V HA 0.498 4.618 4.120 0.001 0.000 0.290 97 V C -0.094 175.996 176.094 -0.006 0.000 1.030 97 V CA -0.764 61.470 62.300 -0.110 0.000 0.881 97 V CB 1.944 33.463 31.823 -0.506 0.000 0.983 97 V HN 0.811 nan 8.190 nan 0.000 0.445 98 K N 5.614 126.007 120.400 -0.012 0.000 2.307 98 K HA 0.672 4.993 4.320 0.001 0.000 0.263 98 K C -1.303 175.312 176.600 0.025 0.000 0.973 98 K CA -0.443 55.862 56.287 0.030 0.000 0.846 98 K CB 1.691 34.204 32.500 0.022 0.000 1.100 98 K HN 0.500 nan 8.250 nan 0.000 0.438 99 L N 2.303 123.576 121.223 0.084 0.000 2.322 99 L HA 0.514 4.855 4.340 0.001 0.000 0.281 99 L C -0.295 176.675 176.870 0.166 0.000 1.014 99 L CA -0.735 54.167 54.840 0.104 0.000 0.815 99 L CB 1.991 44.130 42.059 0.134 0.000 1.247 99 L HN 0.562 nan 8.230 nan 0.000 0.421 100 T N 3.578 118.199 114.554 0.111 0.000 2.886 100 T HA 0.587 4.937 4.350 0.001 0.000 0.292 100 T C -0.357 174.410 174.700 0.113 0.000 1.012 100 T CA -0.526 61.633 62.100 0.098 0.000 0.982 100 T CB 1.839 70.728 68.868 0.035 0.000 1.018 100 T HN 0.281 nan 8.240 nan 0.000 0.451 101 L N 2.042 123.352 121.223 0.145 0.000 2.334 101 L HA 0.390 4.731 4.340 0.001 0.000 0.275 101 L C 1.761 178.671 176.870 0.067 0.000 1.036 101 L CA -0.784 54.122 54.840 0.110 0.000 0.807 101 L CB 1.707 43.853 42.059 0.144 0.000 1.231 101 L HN 0.859 nan 8.230 nan 0.000 0.438 102 S N 0.084 115.811 115.700 0.044 0.000 2.474 102 S HA -0.099 4.371 4.470 0.001 0.000 0.235 102 S C 1.597 176.212 174.600 0.025 0.000 0.997 102 S CA 0.728 58.945 58.200 0.027 0.000 0.949 102 S CB -0.356 62.853 63.200 0.015 0.000 0.766 102 S HN 0.906 nan 8.310 nan 0.000 0.517 103 G N 0.570 109.391 108.800 0.034 0.000 2.598 103 G HA2 0.437 4.397 3.960 0.001 0.000 0.215 103 G HA3 0.437 4.397 3.960 0.001 0.000 0.215 103 G C 0.390 175.308 174.900 0.029 0.000 1.131 103 G CA 0.292 45.410 45.100 0.030 0.000 0.785 103 G HN 1.004 nan 8.290 nan 0.000 0.539 104 A N -0.102 122.737 122.820 0.032 0.000 2.969 104 A HA 0.532 4.852 4.320 0.001 0.000 0.303 104 A C 0.691 178.272 177.584 -0.005 0.000 1.198 104 A CA -0.515 51.529 52.037 0.012 0.000 0.819 104 A CB -0.038 18.972 19.000 0.016 0.000 1.385 104 A HN 0.079 nan 8.150 nan 0.000 0.479 105 L N 0.194 121.415 121.223 -0.004 0.000 2.456 105 L HA -0.046 4.294 4.340 0.001 0.000 0.224 105 L C 1.298 178.151 176.870 -0.028 0.000 1.148 105 L CA 0.547 55.383 54.840 -0.007 0.000 0.825 105 L CB -0.019 42.041 42.059 0.001 0.000 0.937 105 L HN 0.617 nan 8.230 nan 0.000 0.450 106 N N 0.005 118.681 118.700 -0.040 0.000 2.235 106 N HA 0.026 4.767 4.740 0.001 0.000 0.209 106 N C 0.144 175.596 175.510 -0.097 0.000 1.122 106 N CA 0.076 53.093 53.050 -0.055 0.000 0.845 106 N CB 0.340 38.803 38.487 -0.040 0.000 1.004 106 N HN 0.046 nan 8.380 nan 0.000 0.499 107 R N 1.217 121.633 120.500 -0.140 0.000 2.275 107 R HA 0.345 4.686 4.340 0.001 0.000 0.326 107 R C -1.305 174.744 176.300 -0.418 0.000 0.973 107 R CA -0.516 55.419 56.100 -0.276 0.000 0.854 107 R CB 0.016 30.140 30.300 -0.292 0.000 1.156 107 R HN -0.290 nan 8.270 nan 0.000 0.487 108 V N 5.639 125.327 119.914 -0.378 0.000 2.539 108 V HA 0.511 4.632 4.120 0.001 0.000 0.292 108 V C -0.340 175.469 176.094 -0.475 0.000 1.045 108 V CA -0.467 61.643 62.300 -0.317 0.000 0.945 108 V CB 1.278 33.028 31.823 -0.121 0.000 0.993 108 V HN 0.561 nan 8.190 nan 0.000 0.464 109 F N 2.854 122.812 119.950 0.014 0.000 2.426 109 F HA 0.451 4.978 4.527 0.000 0.000 0.348 109 F C 0.663 176.494 175.800 0.052 0.000 1.124 109 F CA -0.578 57.437 58.000 0.025 0.000 1.008 109 F CB 1.102 40.098 39.000 -0.007 0.000 1.139 109 F HN 0.416 nan 8.300 nan 0.000 0.452 110 N N 3.332 122.172 118.700 0.233 0.000 2.419 110 N HA 0.370 5.111 4.740 0.001 0.000 0.264 110 N C -1.120 174.566 175.510 0.293 0.000 1.031 110 N CA -0.207 52.965 53.050 0.203 0.000 0.951 110 N CB 2.306 40.886 38.487 0.155 0.000 1.101 110 N HN 0.223 nan 8.380 nan 0.000 0.488 111 V N 2.945 123.035 119.914 0.295 0.000 2.407 111 V HA 0.273 4.393 4.120 0.001 0.000 0.291 111 V C -0.068 176.320 176.094 0.489 0.000 1.018 111 V CA -1.045 61.511 62.300 0.426 0.000 0.842 111 V CB 1.391 33.478 31.823 0.441 0.000 0.996 111 V HN 0.535 nan 8.190 nan 0.000 0.426 112 N N 3.456 122.368 118.700 0.353 0.000 2.455 112 N HA 0.212 4.953 4.740 0.001 0.000 0.280 112 N C -0.262 175.311 175.510 0.106 0.000 1.055 112 N CA -0.465 52.729 53.050 0.241 0.000 0.961 112 N CB 1.279 39.836 38.487 0.115 0.000 1.121 112 N HN 0.598 nan 8.380 nan 0.000 0.476 113 N N 2.246 120.940 118.700 -0.009 0.000 2.454 113 N HA 0.065 4.805 4.740 0.001 0.000 0.260 113 N C -0.496 174.869 175.510 -0.241 0.000 1.218 113 N CA 0.157 52.919 53.050 -0.479 0.000 0.904 113 N CB 0.320 38.655 38.487 -0.252 0.000 1.065 113 N HN 0.509 nan 8.380 nan 0.000 0.462 114 I N -0.839 119.566 120.570 -0.275 0.000 2.740 114 I HA 0.473 4.643 4.170 0.001 0.000 0.303 114 I C 0.123 176.161 176.117 -0.132 0.000 1.044 114 I CA -1.164 60.048 61.300 -0.146 0.000 1.064 114 I CB 1.808 39.743 38.000 -0.109 0.000 1.249 114 I HN 0.438 nan 8.210 nan 0.000 0.433 115 E N 4.378 124.527 120.200 -0.087 0.000 2.324 115 E HA 0.428 4.778 4.350 0.001 0.000 0.271 115 E C -0.632 175.920 176.600 -0.079 0.000 1.028 115 E CA -0.722 55.636 56.400 -0.069 0.000 0.890 115 E CB 1.610 31.283 29.700 -0.046 0.000 1.004 115 E HN 0.679 nan 8.360 nan 0.000 0.431 116 V N 2.618 122.484 119.914 -0.080 0.000 2.752 116 V HA 0.391 4.511 4.120 0.001 0.000 0.302 116 V C -0.765 175.289 176.094 -0.066 0.000 1.133 116 V CA -0.992 61.254 62.300 -0.090 0.000 0.919 116 V CB 1.088 32.823 31.823 -0.146 0.000 1.026 116 V HN 0.748 nan 8.190 nan 0.000 0.429 117 L N 5.253 126.446 121.223 -0.049 0.000 2.453 117 L HA 0.580 4.920 4.340 0.001 0.000 0.261 117 L C -1.669 175.179 176.870 -0.035 0.000 1.179 117 L CA -1.418 53.403 54.840 -0.031 0.000 0.813 117 L CB 0.157 42.206 42.059 -0.017 0.000 1.110 117 L HN 0.491 nan 8.230 nan 0.000 0.466 118 P HA 0.377 nan 4.420 nan 0.000 0.312 118 P C -2.220 175.067 177.300 -0.021 0.000 1.308 118 P CA -0.938 62.148 63.100 -0.024 0.000 0.743 118 P CB -0.641 31.054 31.700 -0.008 0.000 1.364 127 E N 4.656 124.852 120.200 -0.007 0.000 2.259 127 E HA 0.489 4.839 4.350 0.001 0.000 0.281 127 E C -0.806 175.747 176.600 -0.079 0.000 1.037 127 E CA -0.171 56.148 56.400 -0.135 0.000 0.854 127 E CB 0.949 30.563 29.700 -0.144 0.000 1.051 127 E HN 0.382 nan 8.360 nan 0.000 0.409 128 F N -0.102 119.801 119.950 -0.078 0.000 2.579 128 F HA 0.508 5.035 4.527 0.000 0.000 0.324 128 F C 0.243 175.938 175.800 -0.176 0.000 1.058 128 F CA -1.183 56.748 58.000 -0.114 0.000 0.944 128 F CB 1.062 39.992 39.000 -0.116 0.000 1.245 128 F HN 0.140 nan 8.300 nan 0.000 0.477 129 D N 0.957 121.359 120.400 0.004 0.000 2.423 129 D HA 0.327 4.967 4.640 0.001 0.000 0.208 129 D C -0.012 176.213 176.300 -0.126 0.000 1.068 129 D CA 0.901 54.807 54.000 -0.157 0.000 0.860 129 D CB 0.962 41.631 40.800 -0.219 0.000 0.992 129 D HN 0.414 nan 8.370 nan 0.000 0.504 130 I N 0.431 120.933 120.570 -0.112 0.000 2.656 130 I HA 0.242 4.412 4.170 0.001 0.000 0.292 130 I C -0.790 175.134 176.117 -0.322 0.000 1.144 130 I CA -0.742 60.429 61.300 -0.216 0.000 1.038 130 I CB 2.954 40.644 38.000 -0.516 0.000 1.244 130 I HN -0.405 nan 8.210 nan 0.000 0.420 131 K N 5.065 125.259 120.400 -0.344 0.000 2.640 131 K HA 0.780 5.100 4.320 0.001 0.000 0.245 131 K C -1.419 175.039 176.600 -0.237 0.000 0.962 131 K CA -0.330 55.634 56.287 -0.539 0.000 0.896 131 K CB 1.735 33.559 32.500 -1.128 0.000 1.147 131 K HN 0.686 nan 8.250 nan 0.000 0.445 132 A N 2.803 125.543 122.820 -0.134 0.000 2.318 132 A HA 0.501 4.821 4.320 0.001 0.000 0.324 132 A C -0.617 176.917 177.584 -0.083 0.000 1.170 132 A CA -0.593 51.411 52.037 -0.056 0.000 0.810 132 A CB 1.280 20.296 19.000 0.027 0.000 1.198 132 A HN 0.618 nan 8.150 nan 0.000 0.484 133 T N 3.629 118.147 114.554 -0.061 0.000 2.733 133 T HA 0.525 4.875 4.350 0.001 0.000 0.294 133 T C 0.117 174.854 174.700 0.062 0.000 0.956 133 T CA 0.176 62.250 62.100 -0.043 0.000 0.987 133 T CB -0.465 68.343 68.868 -0.100 0.000 0.920 133 T HN 0.626 nan 8.240 nan 0.000 0.470 134 I N 0.593 121.217 120.570 0.091 0.000 2.934 134 I HA 0.593 4.763 4.170 0.001 0.000 0.306 134 I C -0.114 176.060 176.117 0.096 0.000 1.110 134 I CA -1.289 60.074 61.300 0.105 0.000 1.019 134 I CB 1.865 39.673 38.000 -0.319 0.000 1.227 134 I HN 0.267 nan 8.210 nan 0.000 0.434 135 N N 2.830 121.535 118.700 0.008 0.000 2.411 135 N HA 0.009 4.750 4.740 0.001 0.000 0.265 135 N C 0.887 176.295 175.510 -0.171 0.000 1.266 135 N CA 0.832 53.695 53.050 -0.312 0.000 0.889 135 N CB 1.652 40.059 38.487 -0.133 0.000 1.069 135 N HN 0.888 nan 8.380 nan 0.000 0.476 136 A N 3.347 126.051 122.820 -0.193 0.000 1.930 136 A HA -0.152 4.168 4.320 0.001 0.000 0.217 136 A C 2.194 179.773 177.584 -0.008 0.000 1.175 136 A CA 1.833 53.848 52.037 -0.037 0.000 0.627 136 A CB -0.588 18.453 19.000 0.068 0.000 0.815 136 A HN 0.819 nan 8.150 nan 0.000 0.443 137 S N -0.575 115.103 115.700 -0.038 0.000 2.428 137 S HA 0.073 4.544 4.470 0.001 0.000 0.230 137 S C 1.989 176.611 174.600 0.037 0.000 1.014 137 S CA 1.121 59.317 58.200 -0.007 0.000 0.957 137 S CB -0.896 62.288 63.200 -0.025 0.000 0.784 137 S HN 0.606 nan 8.310 nan 0.000 0.499 138 G N 1.946 110.789 108.800 0.071 0.000 2.418 138 G HA2 -0.051 3.909 3.960 0.001 0.000 0.217 138 G HA3 -0.051 3.909 3.960 0.001 0.000 0.217 138 G C 1.392 176.471 174.900 0.298 0.000 1.158 138 G CA 0.761 45.986 45.100 0.207 0.000 0.771 138 G HN 0.451 nan 8.290 nan 0.000 0.545 139 L N 0.239 121.557 121.223 0.158 0.000 2.017 139 L HA -0.034 4.306 4.340 0.001 0.000 0.208 139 L C 2.888 179.813 176.870 0.092 0.000 1.073 139 L CA 1.977 56.862 54.840 0.075 0.000 0.745 139 L CB -0.335 41.664 42.059 -0.101 0.000 0.894 139 L HN 0.313 nan 8.230 nan 0.000 0.432 140 K N -0.067 120.369 120.400 0.059 0.000 2.032 140 K HA -0.233 4.087 4.320 0.001 0.000 0.209 140 K C 1.760 178.387 176.600 0.046 0.000 1.048 140 K CA 1.916 58.225 56.287 0.037 0.000 0.927 140 K CB -0.029 32.479 32.500 0.012 0.000 0.712 140 K HN 0.325 nan 8.250 nan 0.000 0.441 141 N N 0.754 119.490 118.700 0.060 0.000 2.120 141 N HA -0.140 4.601 4.740 0.001 0.000 0.188 141 N C 1.693 177.241 175.510 0.064 0.000 1.024 141 N CA 1.392 54.472 53.050 0.050 0.000 0.852 141 N CB -0.503 38.010 38.487 0.043 0.000 1.003 141 N HN 0.345 nan 8.380 nan 0.000 0.424 142 A N 1.438 124.326 122.820 0.114 0.000 1.865 142 A HA -0.098 4.222 4.320 0.001 0.000 0.217 142 A C 2.353 179.992 177.584 0.091 0.000 1.191 142 A CA 1.086 53.197 52.037 0.124 0.000 0.623 142 A CB -0.814 18.347 19.000 0.268 0.000 0.826 142 A HN 0.213 nan 8.150 nan 0.000 0.444 143 I N -0.271 120.350 120.570 0.085 0.000 2.127 143 I HA -0.256 3.915 4.170 0.001 0.000 0.241 143 I C 2.744 178.886 176.117 0.042 0.000 1.075 143 I CA 1.314 62.649 61.300 0.059 0.000 1.334 143 I CB -0.779 37.245 38.000 0.041 0.000 1.040 143 I HN 0.414 nan 8.210 nan 0.000 0.405 144 G N 0.155 108.974 108.800 0.031 0.000 2.440 144 G HA2 -0.251 3.709 3.960 0.001 0.000 0.218 144 G HA3 -0.251 3.709 3.960 0.001 0.000 0.218 144 G C 1.541 176.454 174.900 0.021 0.000 1.154 144 G CA 0.795 45.906 45.100 0.019 0.000 0.767 144 G HN 0.428 nan 8.290 nan 0.000 0.552 145 E N -0.257 119.959 120.200 0.026 0.000 2.106 145 E HA -0.001 4.349 4.350 0.001 0.000 0.192 145 E C 2.478 179.093 176.600 0.025 0.000 0.984 145 E CA 0.418 56.830 56.400 0.021 0.000 0.806 145 E CB -0.082 29.629 29.700 0.019 0.000 0.750 145 E HN 0.491 nan 8.360 nan 0.000 0.458 146 I N 0.866 121.457 120.570 0.035 0.000 2.286 146 I HA -0.218 3.953 4.170 0.001 0.000 0.245 146 I C 2.442 178.580 176.117 0.036 0.000 1.104 146 I CA 0.802 62.125 61.300 0.038 0.000 1.397 146 I CB -0.180 37.851 38.000 0.052 0.000 1.072 146 I HN 0.073 nan 8.210 nan 0.000 0.417 147 A N 1.211 124.054 122.820 0.037 0.000 1.978 147 A HA -0.251 4.069 4.320 0.001 0.000 0.220 147 A C 2.110 179.709 177.584 0.025 0.000 1.170 147 A CA 2.024 54.082 52.037 0.035 0.000 0.636 147 A CB -0.757 18.261 19.000 0.030 0.000 0.810 147 A HN 0.667 nan 8.150 nan 0.000 0.448 148 E N -0.055 120.157 120.200 0.020 0.000 2.347 148 E HA -0.028 4.322 4.350 0.001 0.000 0.196 148 E C 1.168 177.777 176.600 0.015 0.000 1.008 148 E CA 1.273 57.681 56.400 0.014 0.000 0.852 148 E CB -0.327 29.379 29.700 0.010 0.000 0.783 148 E HN 0.653 nan 8.360 nan 0.000 0.505 149 V N -3.313 116.612 119.914 0.018 0.000 3.432 149 V HA 0.690 4.811 4.120 0.001 0.000 0.298 149 V C 0.324 176.430 176.094 0.020 0.000 1.464 149 V CA -0.165 62.145 62.300 0.017 0.000 1.046 149 V CB 0.217 32.048 31.823 0.015 0.000 0.887 149 V HN 0.323 nan 8.190 nan 0.000 0.441 150 A N 1.155 123.991 122.820 0.026 0.000 2.599 150 A HA 0.690 5.010 4.320 0.001 0.000 0.290 150 A C -0.230 177.377 177.584 0.038 0.000 1.101 150 A CA 0.262 52.316 52.037 0.029 0.000 0.674 150 A CB 1.348 20.366 19.000 0.030 0.000 1.277 150 A HN 0.317 nan 8.150 nan 0.000 0.419 151 D N -0.846 119.579 120.400 0.040 0.000 2.407 151 D HA 0.231 4.871 4.640 0.001 0.000 0.208 151 D C 0.173 176.512 176.300 0.066 0.000 1.083 151 D CA 0.672 54.704 54.000 0.054 0.000 0.844 151 D CB 0.492 41.321 40.800 0.049 0.000 0.967 151 D HN 0.274 nan 8.370 nan 0.000 0.506 152 T N 0.761 115.347 114.554 0.053 0.000 2.848 152 T HA 0.431 4.781 4.350 0.001 0.000 0.285 152 T C -0.941 173.794 174.700 0.058 0.000 0.995 152 T CA -0.712 61.419 62.100 0.052 0.000 0.970 152 T CB 1.953 70.833 68.868 0.020 0.000 0.976 152 T HN 0.116 nan 8.240 nan 0.000 0.441 153 L N 4.833 126.110 121.223 0.090 0.000 2.275 153 L HA 0.621 4.961 4.340 0.001 0.000 0.288 153 L C -1.104 175.816 176.870 0.085 0.000 1.046 153 L CA -0.737 54.162 54.840 0.098 0.000 0.805 153 L CB 0.385 42.524 42.059 0.134 0.000 1.193 153 L HN 0.555 nan 8.230 nan 0.000 0.426 154 L N 6.544 127.795 121.223 0.047 0.000 2.307 154 L HA 0.532 4.873 4.340 0.001 0.000 0.282 154 L C -0.382 176.497 176.870 0.014 0.000 1.051 154 L CA -0.399 54.449 54.840 0.014 0.000 0.804 154 L CB 1.780 43.844 42.059 0.008 0.000 1.197 154 L HN 0.630 nan 8.230 nan 0.000 0.431 155 I N 2.530 123.076 120.570 -0.040 0.000 2.582 155 I HA 0.518 4.688 4.170 0.001 0.000 0.292 155 I C -0.538 175.519 176.117 -0.099 0.000 1.066 155 I CA 0.046 61.265 61.300 -0.136 0.000 1.053 155 I CB 1.982 39.737 38.000 -0.409 0.000 1.241 155 I HN 0.764 nan 8.210 nan 0.000 0.421 156 S N 4.704 120.446 115.700 0.069 0.000 2.569 156 S HA 0.986 5.456 4.470 0.001 0.000 0.280 156 S C -0.636 174.205 174.600 0.402 0.000 1.111 156 S CA -0.574 57.780 58.200 0.256 0.000 0.887 156 S CB 1.970 65.275 63.200 0.174 0.000 1.095 156 S HN 0.987 nan 8.310 nan 0.000 0.476 157 G N 0.788 109.873 108.800 0.475 0.000 2.690 157 G HA2 0.679 4.639 3.960 0.001 0.000 0.293 157 G HA3 0.679 4.639 3.960 0.001 0.000 0.293 157 G C -1.399 173.676 174.900 0.292 0.000 1.399 157 G CA -0.849 44.480 45.100 0.380 0.000 0.890 157 G HN 1.032 nan 8.290 nan 0.000 0.485 158 N N -1.396 117.449 118.700 0.241 0.000 3.479 158 N HA 0.303 5.044 4.740 0.001 0.000 0.336 158 N C 0.581 176.070 175.510 -0.035 0.000 1.623 158 N CA -0.643 52.534 53.050 0.211 0.000 0.759 158 N CB 0.491 39.023 38.487 0.075 0.000 2.016 158 N HN 0.306 nan 8.380 nan 0.000 0.637 159 E N -0.548 119.277 120.200 -0.625 0.000 2.160 159 E HA -0.166 4.184 4.350 0.001 0.000 0.195 159 E C 0.623 177.083 176.600 -0.233 0.000 0.991 159 E CA 1.913 57.877 56.400 -0.727 0.000 0.810 159 E CB -0.136 29.097 29.700 -0.779 0.000 0.742 159 E HN 0.808 nan 8.360 nan 0.000 0.466 160 E N 0.064 120.188 120.200 -0.128 0.000 2.539 160 E HA 0.112 4.462 4.350 0.001 0.000 0.215 160 E C 0.268 176.884 176.600 0.027 0.000 0.965 160 E CA -0.174 56.201 56.400 -0.040 0.000 1.019 160 E CB 0.287 29.960 29.700 -0.045 0.000 1.059 160 E HN 0.097 nan 8.360 nan 0.000 0.496 161 K N -0.125 120.313 120.400 0.063 0.000 2.555 161 K HA 0.555 4.875 4.320 0.001 0.000 0.279 161 K C -1.509 175.201 176.600 0.184 0.000 0.986 161 K CA -0.928 55.430 56.287 0.119 0.000 0.880 161 K CB 2.376 34.933 32.500 0.095 0.000 1.474 161 K HN -0.077 nan 8.250 nan 0.000 0.433 162 V N 1.458 121.519 119.914 0.245 0.000 2.540 162 V HA 0.459 4.580 4.120 0.001 0.000 0.302 162 V C -0.990 175.294 176.094 0.318 0.000 1.035 162 V CA -0.788 61.696 62.300 0.306 0.000 0.873 162 V CB 1.814 33.827 31.823 0.316 0.000 0.992 162 V HN 0.590 nan 8.190 nan 0.000 0.428 163 V N 5.238 125.296 119.914 0.240 0.000 2.540 163 V HA 0.643 4.763 4.120 0.001 0.000 0.302 163 V C -0.385 175.801 176.094 0.152 0.000 1.035 163 V CA -0.674 61.731 62.300 0.176 0.000 0.873 163 V CB 2.078 33.966 31.823 0.108 0.000 0.992 163 V HN 0.748 nan 8.190 nan 0.000 0.428 164 V N 2.699 122.710 119.914 0.162 0.000 2.604 164 V HA 0.915 5.036 4.120 0.001 0.000 0.305 164 V C -0.643 175.499 176.094 0.080 0.000 1.043 164 V CA -0.701 61.673 62.300 0.124 0.000 0.888 164 V CB 1.549 33.479 31.823 0.179 0.000 0.995 164 V HN 1.034 nan 8.190 nan 0.000 0.429 165 K N 2.403 122.839 120.400 0.059 0.000 2.548 165 K HA 0.784 5.104 4.320 0.001 0.000 0.282 165 K C -0.155 176.469 176.600 0.041 0.000 1.006 165 K CA -0.473 55.839 56.287 0.042 0.000 0.892 165 K CB 1.883 34.401 32.500 0.031 0.000 1.499 165 K HN 1.082 nan 8.250 nan 0.000 0.433 166 G N 0.276 109.096 108.800 0.033 0.000 2.444 166 G HA2 0.199 4.159 3.960 0.001 0.000 0.268 166 G HA3 0.199 4.159 3.960 0.001 0.000 0.268 166 G C -0.885 174.030 174.900 0.024 0.000 1.203 166 G CA -0.379 44.740 45.100 0.032 0.000 0.835 166 G HN 0.678 nan 8.290 nan 0.000 0.543 167 E N 0.646 120.858 120.200 0.021 0.000 2.354 167 E HA 0.500 4.850 4.350 0.001 0.000 0.269 167 E C 0.722 177.329 176.600 0.012 0.000 1.036 167 E CA 0.574 56.981 56.400 0.013 0.000 0.876 167 E CB 0.453 30.156 29.700 0.005 0.000 1.009 167 E HN 1.073 nan 8.360 nan 0.000 0.416 168 G N 2.923 111.729 108.800 0.010 0.000 2.373 168 G HA2 -0.136 3.824 3.960 0.001 0.000 0.634 168 G HA3 -0.136 3.824 3.960 0.001 0.000 0.634 168 G C -1.310 173.595 174.900 0.009 0.000 1.267 168 G CA -0.847 44.258 45.100 0.009 0.000 1.008 168 G HN 0.525 nan 8.290 nan 0.000 0.497 169 E N 1.901 122.106 120.200 0.008 0.000 2.259 169 E HA 0.562 4.912 4.350 0.001 0.000 0.281 169 E C 0.843 177.447 176.600 0.007 0.000 1.037 169 E CA 0.376 56.780 56.400 0.007 0.000 0.854 169 E CB 0.788 30.491 29.700 0.006 0.000 1.051 169 E HN 0.998 nan 8.360 nan 0.000 0.409 170 N N 0.864 119.568 118.700 0.007 0.000 3.802 170 N HA -0.059 4.681 4.740 0.001 0.000 0.249 170 N C -1.491 174.023 175.510 0.005 0.000 1.265 170 N CA -0.631 52.423 53.050 0.006 0.000 0.721 170 N CB 0.217 38.709 38.487 0.008 0.000 1.595 170 N HN 0.309 nan 8.380 nan 0.000 0.364 171 K N -0.076 120.327 120.400 0.003 0.000 3.309 171 K HA 0.445 4.765 4.320 0.001 0.000 0.187 171 K C -1.042 175.557 176.600 -0.001 0.000 1.085 171 K CA -0.566 55.721 56.287 0.001 0.000 0.867 171 K CB 0.591 33.090 32.500 -0.002 0.000 0.846 171 K HN 0.204 nan 8.250 nan 0.000 0.522 172 V N 1.657 121.573 119.914 0.003 0.000 2.240 172 V HA 0.265 4.385 4.120 0.001 0.000 0.265 172 V C -0.513 175.584 176.094 0.005 0.000 1.073 172 V CA -0.320 61.982 62.300 0.003 0.000 0.857 172 V CB 0.352 32.181 31.823 0.010 0.000 1.114 172 V HN 0.583 nan 8.190 nan 0.000 0.469 173 E N 3.370 123.566 120.200 -0.007 0.000 2.275 173 E HA 0.707 5.057 4.350 0.001 0.000 0.270 173 E C -1.880 174.693 176.600 -0.045 0.000 0.882 173 E CA -0.541 55.854 56.400 -0.010 0.000 0.758 173 E CB 2.580 32.276 29.700 -0.005 0.000 1.195 173 E HN 0.325 nan 8.360 nan 0.000 0.419 174 V N 3.790 123.667 119.914 -0.062 0.000 2.531 174 V HA 0.335 4.455 4.120 0.001 0.000 0.301 174 V C -0.507 175.428 176.094 -0.265 0.000 1.034 174 V CA -0.796 61.387 62.300 -0.194 0.000 0.865 174 V CB 1.610 33.289 31.823 -0.239 0.000 0.995 174 V HN 0.752 nan 8.190 nan 0.000 0.424 175 E N 3.883 123.891 120.200 -0.321 0.000 2.166 175 E HA 0.549 4.899 4.350 0.001 0.000 0.275 175 E C -1.764 174.586 176.600 -0.417 0.000 0.941 175 E CA -0.574 55.692 56.400 -0.223 0.000 0.784 175 E CB 1.247 30.891 29.700 -0.093 0.000 1.115 175 E HN 0.519 nan 8.360 nan 0.000 0.399 176 F N 3.437 123.415 119.950 0.045 0.000 2.347 176 F HA 0.318 4.845 4.527 0.000 0.000 0.366 176 F C 0.149 175.980 175.800 0.052 0.000 1.107 176 F CA -0.288 57.742 58.000 0.051 0.000 1.058 176 F CB 1.539 40.576 39.000 0.061 0.000 1.236 176 F HN 0.453 nan 8.300 nan 0.000 0.456 177 S N 1.407 117.195 115.700 0.147 0.000 2.656 177 S HA 0.468 4.938 4.470 0.001 0.000 0.273 177 S C 0.398 175.050 174.600 0.086 0.000 1.168 177 S CA -1.110 57.155 58.200 0.107 0.000 0.817 177 S CB 2.000 65.237 63.200 0.060 0.000 1.146 177 S HN 0.486 nan 8.310 nan 0.000 0.475 178 K N 0.247 120.683 120.400 0.060 0.000 2.097 178 K HA -0.073 4.248 4.320 0.001 0.000 0.205 178 K C 0.832 177.453 176.600 0.036 0.000 1.050 178 K CA 1.636 57.952 56.287 0.048 0.000 0.938 178 K CB -0.346 32.171 32.500 0.029 0.000 0.718 178 K HN 0.529 nan 8.250 nan 0.000 0.442 179 D N 0.126 120.541 120.400 0.024 0.000 2.218 179 D HA -0.100 4.540 4.640 0.001 0.000 0.204 179 D C 1.487 177.793 176.300 0.009 0.000 0.976 179 D CA 1.228 55.236 54.000 0.013 0.000 0.853 179 D CB -0.068 40.735 40.800 0.005 0.000 0.939 179 D HN 0.118 nan 8.370 nan 0.000 0.481 180 T N -1.126 113.434 114.554 0.010 0.000 3.081 180 T HA 0.243 4.593 4.350 0.001 0.000 0.255 180 T C 1.411 176.121 174.700 0.016 0.000 1.113 180 T CA 0.747 62.841 62.100 -0.009 0.000 1.082 180 T CB 0.459 69.295 68.868 -0.054 0.000 0.939 180 T HN 0.300 nan 8.240 nan 0.000 0.506 181 G N 1.647 110.475 108.800 0.048 0.000 2.148 181 G HA2 -0.297 3.663 3.960 0.001 0.000 0.254 181 G HA3 -0.297 3.663 3.960 0.001 0.000 0.254 181 G C 0.884 175.857 174.900 0.121 0.000 0.981 181 G CA 0.753 45.896 45.100 0.072 0.000 0.670 181 G HN 0.749 nan 8.290 nan 0.000 0.528 182 S N -1.435 114.358 115.700 0.156 0.000 2.559 182 S HA 0.602 5.072 4.470 0.001 0.000 0.226 182 S C 0.436 175.253 174.600 0.362 0.000 1.000 182 S CA -0.100 58.259 58.200 0.264 0.000 0.948 182 S CB 0.846 64.226 63.200 0.299 0.000 0.870 182 S HN 0.889 nan 8.310 nan 0.000 0.497 183 L N 1.991 123.377 121.223 0.271 0.000 2.325 183 L HA 0.805 5.145 4.340 0.001 0.000 0.281 183 L C 0.503 177.452 176.870 0.132 0.000 1.004 183 L CA -0.172 54.800 54.840 0.220 0.000 0.823 183 L CB 1.148 43.320 42.059 0.188 0.000 1.236 183 L HN 0.154 nan 8.230 nan 0.000 0.415 184 A N 3.987 126.839 122.820 0.054 0.000 2.063 184 A HA 0.218 4.538 4.320 0.001 0.000 0.211 184 A C 0.427 177.955 177.584 -0.092 0.000 1.177 184 A CA 0.409 52.378 52.037 -0.114 0.000 0.759 184 A CB 0.085 18.791 19.000 -0.490 0.000 0.857 184 A HN 0.815 nan 8.150 nan 0.000 0.468 185 D N -1.876 118.491 120.400 -0.055 0.000 2.728 185 D HA 0.327 4.968 4.640 0.001 0.000 0.249 185 D C -1.937 174.351 176.300 -0.019 0.000 1.225 185 D CA -0.314 53.660 54.000 -0.044 0.000 0.748 185 D CB 0.975 41.729 40.800 -0.077 0.000 1.326 185 D HN 0.138 nan 8.370 nan 0.000 0.426 186 I N 1.211 121.781 120.570 -0.001 0.000 2.610 186 I HA 0.291 4.461 4.170 0.001 0.000 0.289 186 I C -1.236 174.912 176.117 0.051 0.000 1.163 186 I CA -0.426 60.886 61.300 0.022 0.000 1.044 186 I CB 1.742 39.774 38.000 0.053 0.000 1.251 186 I HN 0.224 nan 8.210 nan 0.000 0.424 187 E N 7.119 127.346 120.200 0.046 0.000 2.109 187 E HA 0.272 4.622 4.350 0.001 0.000 0.278 187 E C -1.585 175.143 176.600 0.214 0.000 0.954 187 E CA -0.492 55.980 56.400 0.121 0.000 0.779 187 E CB 2.025 31.799 29.700 0.123 0.000 1.093 187 E HN 0.386 nan 8.360 nan 0.000 0.401 188 F N 3.966 123.948 119.950 0.053 0.000 2.444 188 F HA 0.362 4.889 4.527 0.000 0.000 0.342 188 F C 0.395 176.214 175.800 0.033 0.000 1.121 188 F CA -0.388 57.634 58.000 0.035 0.000 0.997 188 F CB 0.893 39.901 39.000 0.013 0.000 1.130 188 F HN 0.312 nan 8.300 nan 0.000 0.454 189 N N 3.941 122.238 118.700 -0.672 0.000 2.503 189 N HA 0.194 4.934 4.740 0.001 0.000 0.210 189 N C -0.961 173.981 175.510 -0.946 0.000 1.077 189 N CA 0.307 52.996 53.050 -0.602 0.000 0.855 189 N CB 0.481 38.748 38.487 -0.366 0.000 1.323 189 N HN 0.528 nan 8.380 nan 0.000 0.452 190 K N 0.770 120.420 120.400 -1.250 0.000 2.589 190 K HA 0.201 4.521 4.320 0.001 0.000 0.265 190 K C -1.287 175.010 176.600 -0.506 0.000 0.935 190 K CA -0.486 55.324 56.287 -0.795 0.000 0.850 190 K CB 2.457 34.756 32.500 -0.335 0.000 1.372 190 K HN -0.033 nan 8.250 nan 0.000 0.420 191 E N 1.247 121.447 120.200 -0.001 0.000 2.442 191 E HA 0.151 4.501 4.350 0.001 0.000 0.262 191 E C -0.565 176.085 176.600 0.083 0.000 1.004 191 E CA 0.326 56.865 56.400 0.232 0.000 0.928 191 E CB 0.742 30.603 29.700 0.267 0.000 0.937 191 E HN 0.408 nan 8.360 nan 0.000 0.446 192 S N 0.826 116.609 115.700 0.139 0.000 2.607 192 S HA 0.602 5.073 4.470 0.001 0.000 0.273 192 S C -1.233 173.582 174.600 0.357 0.000 1.148 192 S CA -1.099 57.208 58.200 0.178 0.000 0.833 192 S CB 1.924 65.176 63.200 0.086 0.000 1.130 192 S HN 0.561 nan 8.310 nan 0.000 0.470 193 S N -0.123 115.763 115.700 0.310 0.000 2.543 193 S HA 0.878 5.349 4.470 0.001 0.000 0.271 193 S C -0.770 173.924 174.600 0.157 0.000 1.148 193 S CA -0.662 57.683 58.200 0.241 0.000 0.914 193 S CB 1.739 65.018 63.200 0.132 0.000 1.096 193 S HN 0.792 nan 8.310 nan 0.000 0.471 194 S N 0.503 116.233 115.700 0.051 0.000 2.705 194 S HA 0.943 5.413 4.470 0.001 0.000 0.280 194 S C -1.664 172.766 174.600 -0.284 0.000 1.174 194 S CA -0.180 57.965 58.200 -0.092 0.000 0.823 194 S CB 1.383 64.615 63.200 0.053 0.000 1.162 194 S HN 1.984 nan 8.310 nan 0.000 0.487 195 A N 1.090 123.509 122.820 -0.668 0.000 2.520 195 A HA 0.834 5.154 4.320 0.001 0.000 0.298 195 A C -2.239 174.734 177.584 -1.019 0.000 1.051 195 A CA -0.425 51.273 52.037 -0.565 0.000 0.690 195 A CB 0.959 19.791 19.000 -0.281 0.000 1.281 195 A HN 0.736 nan 8.150 nan 0.000 0.402 196 Y N 0.110 120.395 120.300 -0.024 0.000 2.562 196 Y HA 0.396 4.946 4.550 0.001 0.000 0.345 196 Y C -0.236 175.673 175.900 0.014 0.000 1.045 196 Y CA -0.913 57.178 58.100 -0.015 0.000 1.028 196 Y CB 1.594 40.053 38.460 -0.002 0.000 1.297 196 Y HN 0.690 nan 8.280 nan 0.000 0.463 197 D N 1.431 121.930 120.400 0.165 0.000 2.382 197 D HA -0.010 4.630 4.640 0.001 0.000 0.259 197 D C 0.661 177.113 176.300 0.254 0.000 1.224 197 D CA 0.609 54.716 54.000 0.178 0.000 0.894 197 D CB 1.867 42.774 40.800 0.179 0.000 1.127 197 D HN 0.524 nan 8.370 nan 0.000 0.487 198 V N 4.423 124.450 119.914 0.189 0.000 2.970 198 V HA -0.147 3.973 4.120 0.001 0.000 0.260 198 V C 1.866 178.054 176.094 0.156 0.000 1.100 198 V CA 1.535 63.931 62.300 0.161 0.000 1.122 198 V CB -0.234 31.654 31.823 0.109 0.000 0.721 198 V HN 0.537 nan 8.190 nan 0.000 0.483 199 E N -0.833 119.473 120.200 0.177 0.000 2.110 199 E HA -0.240 4.110 4.350 0.001 0.000 0.193 199 E C 2.015 178.654 176.600 0.064 0.000 0.988 199 E CA 1.879 58.338 56.400 0.098 0.000 0.804 199 E CB -0.231 29.512 29.700 0.072 0.000 0.745 199 E HN 0.753 nan 8.360 nan 0.000 0.458 200 Y N 0.614 120.962 120.300 0.081 0.000 2.163 200 Y HA -0.149 4.401 4.550 0.000 0.000 0.288 200 Y C 2.148 178.092 175.900 0.073 0.000 1.136 200 Y CA 0.915 59.083 58.100 0.112 0.000 1.147 200 Y CB -0.304 38.269 38.460 0.187 0.000 0.987 200 Y HN 0.002 nan 8.280 nan 0.000 0.509 201 L N -0.400 120.962 121.223 0.232 0.000 2.046 201 L HA -0.247 4.093 4.340 0.001 0.000 0.208 201 L C 2.172 179.026 176.870 -0.027 0.000 1.077 201 L CA 1.698 56.580 54.840 0.070 0.000 0.747 201 L CB -0.555 41.560 42.059 0.093 0.000 0.896 201 L HN 0.234 nan 8.230 nan 0.000 0.432 202 N N 0.006 118.711 118.700 0.009 0.000 2.223 202 N HA -0.209 4.532 4.740 0.001 0.000 0.185 202 N C 1.453 176.925 175.510 -0.064 0.000 1.016 202 N CA 1.187 54.224 53.050 -0.022 0.000 0.863 202 N CB -0.001 38.484 38.487 -0.002 0.000 0.983 202 N HN 0.158 nan 8.380 nan 0.000 0.429 203 D N -0.355 119.998 120.400 -0.079 0.000 2.182 203 D HA -0.116 4.525 4.640 0.001 0.000 0.201 203 D C 1.233 177.449 176.300 -0.139 0.000 0.986 203 D CA 0.951 54.886 54.000 -0.108 0.000 0.847 203 D CB -0.123 40.598 40.800 -0.131 0.000 0.942 203 D HN 0.615 nan 8.370 nan 0.000 0.467 204 I N -2.305 118.138 120.570 -0.211 0.000 3.914 204 I HA 0.238 4.408 4.170 0.001 0.000 0.333 204 I C 1.425 177.384 176.117 -0.263 0.000 1.449 204 I CA -0.156 60.968 61.300 -0.293 0.000 1.135 204 I CB -0.372 37.276 38.000 -0.586 0.000 1.073 204 I HN -0.170 nan 8.210 nan 0.000 0.401 205 I N 1.385 121.848 120.570 -0.177 0.000 2.657 205 I HA -0.286 3.884 4.170 0.001 0.000 0.261 205 I C 2.319 178.341 176.117 -0.159 0.000 1.212 205 I CA 1.553 62.772 61.300 -0.135 0.000 1.453 205 I CB 0.207 38.159 38.000 -0.079 0.000 1.092 205 I HN 0.601 nan 8.210 nan 0.000 0.452 206 S N 0.597 116.195 115.700 -0.169 0.000 2.419 206 S HA -0.159 4.312 4.470 0.001 0.000 0.233 206 S C 1.853 176.296 174.600 -0.262 0.000 1.016 206 S CA 0.766 58.865 58.200 -0.169 0.000 0.974 206 S CB -0.705 62.415 63.200 -0.133 0.000 0.786 206 S HN 0.504 nan 8.310 nan 0.000 0.492 207 L N 2.156 123.140 121.223 -0.397 0.000 2.191 207 L HA -0.078 4.262 4.340 0.001 0.000 0.212 207 L C 2.979 179.298 176.870 -0.917 0.000 1.103 207 L CA 1.492 55.894 54.840 -0.731 0.000 0.769 207 L CB -1.433 40.014 42.059 -1.020 0.000 0.908 207 L HN 0.598 nan 8.230 nan 0.000 0.438 208 T N -3.517 110.753 114.554 -0.474 0.000 3.051 208 T HA -0.150 4.200 4.350 0.001 0.000 0.269 208 T C 1.593 176.233 174.700 -0.100 0.000 1.127 208 T CA 0.736 62.756 62.100 -0.132 0.000 1.107 208 T CB -0.200 68.685 68.868 0.030 0.000 0.898 208 T HN 0.309 nan 8.240 nan 0.000 0.517 209 K N 0.499 120.803 120.400 -0.160 0.000 2.432 209 K HA 0.298 4.619 4.320 0.001 0.000 0.196 209 K C 1.806 178.364 176.600 -0.071 0.000 1.038 209 K CA 0.257 56.489 56.287 -0.091 0.000 0.986 209 K CB -0.193 32.254 32.500 -0.088 0.000 0.782 209 K HN 0.366 nan 8.250 nan 0.000 0.485 210 L N 0.643 121.795 121.223 -0.118 0.000 2.291 210 L HA -0.058 4.283 4.340 0.001 0.000 0.214 210 L C 0.652 177.556 176.870 0.057 0.000 1.120 210 L CA 0.317 55.129 54.840 -0.047 0.000 0.799 210 L CB -0.199 41.793 42.059 -0.113 0.000 0.925 210 L HN 0.122 nan 8.230 nan 0.000 0.446 211 S N -3.755 112.009 115.700 0.107 0.000 2.565 211 S HA 0.244 4.714 4.470 0.001 0.000 0.269 211 S C -0.154 174.502 174.600 0.095 0.000 1.153 211 S CA -0.927 57.351 58.200 0.129 0.000 0.835 211 S CB 1.544 64.860 63.200 0.194 0.000 1.122 211 S HN -0.113 nan 8.310 nan 0.000 0.462 212 D N 0.073 120.518 120.400 0.074 0.000 2.144 212 D HA 0.082 4.723 4.640 0.001 0.000 0.199 212 D C -0.207 175.942 176.300 -0.252 0.000 0.984 212 D CA 1.879 55.850 54.000 -0.048 0.000 0.834 212 D CB -0.139 40.688 40.800 0.046 0.000 0.955 212 D HN 0.566 nan 8.370 nan 0.000 0.465 213 Y N -1.161 119.158 120.300 0.031 0.000 2.549 213 Y HA 0.469 5.020 4.550 0.000 0.000 0.339 213 Y C -0.045 175.827 175.900 -0.048 0.000 1.053 213 Y CA -1.097 56.998 58.100 -0.008 0.000 1.105 213 Y CB 2.162 40.605 38.460 -0.028 0.000 1.258 213 Y HN -0.368 nan 8.280 nan 0.000 0.478 214 V N 2.487 122.409 119.914 0.013 0.000 2.735 214 V HA 0.522 4.642 4.120 0.001 0.000 0.310 214 V C -1.358 174.597 176.094 -0.230 0.000 1.061 214 V CA -1.066 61.072 62.300 -0.271 0.000 0.913 214 V CB 1.776 33.336 31.823 -0.438 0.000 1.005 214 V HN 0.727 nan 8.190 nan 0.000 0.428 215 K N 5.021 125.245 120.400 -0.293 0.000 2.234 215 K HA 0.591 4.911 4.320 0.001 0.000 0.277 215 K C -1.145 175.304 176.600 -0.252 0.000 1.038 215 K CA -0.488 55.662 56.287 -0.228 0.000 0.888 215 K CB 1.815 34.186 32.500 -0.214 0.000 1.091 215 K HN 0.549 nan 8.250 nan 0.000 0.467 216 V N 2.799 122.598 119.914 -0.191 0.000 2.347 216 V HA 0.468 4.589 4.120 0.001 0.000 0.280 216 V C -0.181 175.888 176.094 -0.042 0.000 1.021 216 V CA -0.736 61.496 62.300 -0.113 0.000 0.847 216 V CB 1.108 32.878 31.823 -0.088 0.000 0.990 216 V HN 0.872 nan 8.190 nan 0.000 0.444 217 A N 5.787 128.586 122.820 -0.035 0.000 2.374 217 A HA 1.077 5.398 4.320 0.001 0.000 0.317 217 A C -0.887 176.831 177.584 0.224 0.000 1.094 217 A CA -0.517 51.470 52.037 -0.083 0.000 0.765 217 A CB 1.560 20.373 19.000 -0.312 0.000 1.268 217 A HN 1.155 nan 8.150 nan 0.000 0.438 218 F N -1.512 118.469 119.950 0.052 0.000 2.926 218 F HA 0.871 5.399 4.527 0.000 0.000 0.321 218 F C -0.497 175.392 175.800 0.148 0.000 1.168 218 F CA -0.531 57.538 58.000 0.115 0.000 0.890 218 F CB 0.787 39.866 39.000 0.132 0.000 1.357 218 F HN 1.299 nan 8.300 nan 0.000 0.468 219 A N 0.008 123.015 122.820 0.312 0.000 2.599 219 A HA 0.574 4.894 4.320 0.001 0.000 0.290 219 A C -2.018 175.706 177.584 0.233 0.000 1.101 219 A CA -0.874 51.245 52.037 0.137 0.000 0.674 219 A CB 0.867 19.899 19.000 0.053 0.000 1.277 219 A HN 0.721 nan 8.150 nan 0.000 0.419 220 D N 1.898 122.378 120.400 0.134 0.000 2.520 220 D HA 0.240 4.881 4.640 0.001 0.000 0.243 220 D C 0.218 176.562 176.300 0.074 0.000 1.160 220 D CA 1.413 55.477 54.000 0.107 0.000 0.877 220 D CB 0.215 41.048 40.800 0.054 0.000 1.150 220 D HN 0.534 nan 8.370 nan 0.000 0.494 221 Q N -0.062 119.764 119.800 0.044 0.000 2.461 221 Q HA -0.260 4.080 4.340 0.001 0.000 0.273 221 Q C -0.284 175.734 176.000 0.030 0.000 1.163 221 Q CA 1.062 56.863 55.803 -0.003 0.000 0.929 221 Q CB -0.948 27.782 28.738 -0.013 0.000 1.334 221 Q HN 0.480 nan 8.270 nan 0.000 0.499 222 K N -0.278 120.181 120.400 0.099 0.000 2.350 222 K HA 0.571 4.892 4.320 0.001 0.000 0.241 222 K C -2.606 174.132 176.600 0.230 0.000 0.994 222 K CA -2.351 54.012 56.287 0.127 0.000 0.839 222 K CB 1.601 34.176 32.500 0.126 0.000 1.244 222 K HN -0.246 nan 8.250 nan 0.000 0.443 223 P HA -0.010 nan 4.420 nan 0.000 0.269 223 P C -0.759 176.652 177.300 0.186 0.000 1.217 223 P CA 0.080 63.303 63.100 0.205 0.000 0.783 223 P CB 0.467 32.203 31.700 0.059 0.000 0.898 224 M N 2.252 121.825 119.600 -0.045 0.000 2.264 224 M HA 0.254 4.734 4.480 0.001 0.000 0.352 224 M C -0.484 175.733 176.300 -0.138 0.000 1.173 224 M CA -0.310 54.860 55.300 -0.217 0.000 1.075 224 M CB 0.896 33.005 32.600 -0.820 0.000 1.621 224 M HN 0.270 nan 8.290 nan 0.000 0.457 225 Q N 5.085 124.853 119.800 -0.053 0.000 2.333 225 Q HA 0.570 4.910 4.340 0.001 0.000 0.267 225 Q C -2.129 173.834 176.000 -0.062 0.000 1.012 225 Q CA -0.687 55.084 55.803 -0.053 0.000 0.824 225 Q CB 1.657 30.378 28.738 -0.028 0.000 1.290 225 Q HN 0.838 nan 8.270 nan 0.000 0.449 226 L N 3.347 124.558 121.223 -0.019 0.000 2.313 226 L HA 0.536 4.876 4.340 0.001 0.000 0.283 226 L C -0.491 176.233 176.870 -0.243 0.000 1.013 226 L CA -0.551 54.193 54.840 -0.159 0.000 0.816 226 L CB 1.843 43.881 42.059 -0.035 0.000 1.236 226 L HN 0.675 nan 8.230 nan 0.000 0.419 227 E N 3.180 123.132 120.200 -0.414 0.000 2.176 227 E HA 0.444 4.794 4.350 0.001 0.000 0.267 227 E C -1.639 174.664 176.600 -0.494 0.000 0.893 227 E CA -0.656 55.571 56.400 -0.288 0.000 0.761 227 E CB 1.251 30.854 29.700 -0.160 0.000 1.133 227 E HN 0.334 nan 8.360 nan 0.000 0.409 228 F N 3.553 123.511 119.950 0.013 0.000 2.361 228 F HA 0.358 4.885 4.527 0.000 0.000 0.364 228 F C 0.360 176.166 175.800 0.010 0.000 1.117 228 F CA -0.880 57.126 58.000 0.010 0.000 1.071 228 F CB 1.013 40.016 39.000 0.004 0.000 1.188 228 F HN 0.269 nan 8.300 nan 0.000 0.464 229 N N 5.575 124.337 118.700 0.104 0.000 2.422 229 N HA 0.448 5.188 4.740 0.001 0.000 0.266 229 N C -0.513 175.046 175.510 0.082 0.000 1.007 229 N CA -0.238 52.855 53.050 0.071 0.000 0.941 229 N CB 1.645 40.148 38.487 0.027 0.000 1.115 229 N HN 0.527 nan 8.380 nan 0.000 0.492 230 M N 0.873 120.512 119.600 0.065 0.000 2.573 230 M HA 0.290 4.770 4.480 0.001 0.000 0.309 230 M C 0.187 176.503 176.300 0.027 0.000 1.202 230 M CA -0.863 54.468 55.300 0.052 0.000 0.975 230 M CB 0.987 33.611 32.600 0.040 0.000 1.600 230 M HN 0.224 nan 8.290 nan 0.000 0.479 231 E N 0.652 120.865 120.200 0.022 0.000 2.437 231 E HA 0.292 4.643 4.350 0.001 0.000 0.263 231 E C 0.968 177.562 176.600 -0.009 0.000 1.030 231 E CA 1.438 57.840 56.400 0.005 0.000 0.934 231 E CB 0.063 29.759 29.700 -0.005 0.000 0.943 231 E HN 0.845 nan 8.360 nan 0.000 0.444 232 G N 1.291 110.083 108.800 -0.012 0.000 2.176 232 G HA2 -0.181 3.779 3.960 0.001 0.000 0.253 232 G HA3 -0.181 3.779 3.960 0.001 0.000 0.253 232 G C 0.938 175.827 174.900 -0.017 0.000 0.979 232 G CA 0.305 45.394 45.100 -0.019 0.000 0.641 232 G HN 1.447 nan 8.290 nan 0.000 0.530 233 G N -1.338 107.456 108.800 -0.010 0.000 2.176 233 G HA2 0.252 4.212 3.960 0.001 0.000 0.232 233 G HA3 0.252 4.212 3.960 0.001 0.000 0.232 233 G C 1.397 176.294 174.900 -0.004 0.000 0.986 233 G CA 0.892 45.989 45.100 -0.005 0.000 0.643 233 G HN 2.127 nan 8.290 nan 0.000 0.522 234 G N -0.067 108.724 108.800 -0.015 0.000 2.491 234 G HA2 0.438 4.399 3.960 0.001 0.000 0.238 234 G HA3 0.438 4.399 3.960 0.001 0.000 0.238 234 G C -0.093 174.820 174.900 0.022 0.000 1.277 234 G CA 0.782 45.873 45.100 -0.015 0.000 0.851 234 G HN 0.669 nan 8.290 nan 0.000 0.573 235 K N 1.040 121.463 120.400 0.038 0.000 2.553 235 K HA 0.468 4.788 4.320 0.001 0.000 0.250 235 K C -1.541 175.118 176.600 0.098 0.000 0.953 235 K CA -0.641 55.688 56.287 0.069 0.000 0.800 235 K CB 2.266 34.796 32.500 0.050 0.000 1.243 235 K HN 0.308 nan 8.250 nan 0.000 0.435 236 V N 3.061 123.073 119.914 0.164 0.000 2.448 236 V HA 0.448 4.569 4.120 0.001 0.000 0.295 236 V C -0.564 175.696 176.094 0.277 0.000 1.025 236 V CA -0.522 61.898 62.300 0.200 0.000 0.859 236 V CB 1.912 33.842 31.823 0.178 0.000 0.988 236 V HN 0.835 nan 8.190 nan 0.000 0.431 237 T N 4.733 119.413 114.554 0.210 0.000 2.824 237 T HA 0.553 4.903 4.350 0.001 0.000 0.282 237 T C -1.366 173.480 174.700 0.243 0.000 0.993 237 T CA -0.338 61.872 62.100 0.184 0.000 0.967 237 T CB 1.246 70.165 68.868 0.086 0.000 0.960 237 T HN 0.545 nan 8.240 nan 0.000 0.441 238 Y N 3.715 124.086 120.300 0.118 0.000 2.409 238 Y HA 0.704 5.254 4.550 0.000 0.000 0.343 238 Y C -1.746 174.178 175.900 0.040 0.000 0.973 238 Y CA -1.624 56.535 58.100 0.099 0.000 1.064 238 Y CB 0.932 39.488 38.460 0.161 0.000 1.207 238 Y HN 0.380 nan 8.280 nan 0.000 0.452 239 L N 7.209 128.018 121.223 -0.689 0.000 2.408 239 L HA 0.535 4.875 4.340 0.001 0.000 0.268 239 L C -1.534 174.883 176.870 -0.756 0.000 0.986 239 L CA -0.840 53.685 54.840 -0.525 0.000 0.820 239 L CB 1.912 43.824 42.059 -0.245 0.000 1.303 239 L HN 0.757 nan 8.230 nan 0.000 0.411 240 L N 2.691 123.619 121.223 -0.492 0.000 2.409 240 L HA 0.643 4.984 4.340 0.001 0.000 0.272 240 L C 0.117 176.954 176.870 -0.054 0.000 0.980 240 L CA -0.498 54.167 54.840 -0.292 0.000 0.826 240 L CB 2.007 43.970 42.059 -0.161 0.000 1.268 240 L HN 0.793 nan 8.230 nan 0.000 0.407 241 A N 7.045 129.840 122.820 -0.042 0.000 2.425 241 A HA 0.561 4.881 4.320 0.001 0.000 0.242 241 A C -2.452 175.207 177.584 0.126 0.000 1.077 241 A CA -0.721 51.330 52.037 0.024 0.000 0.781 241 A CB -0.195 18.778 19.000 -0.045 0.000 1.020 241 A HN 0.496 nan 8.150 nan 0.000 0.494 242 P HA 0.383 nan 4.420 nan 0.000 0.283 242 P C -0.811 176.391 177.300 -0.164 0.000 1.271 242 P CA -0.617 62.408 63.100 -0.124 0.000 0.841 242 P CB 1.246 32.840 31.700 -0.176 0.000 1.122 243 K N 0.313 120.557 120.400 -0.260 0.000 2.127 243 K HA 0.325 4.645 4.320 0.001 0.000 0.240 243 K C 1.488 177.994 176.600 -0.157 0.000 1.024 243 K CA -0.701 55.487 56.287 -0.166 0.000 0.918 243 K CB 0.430 32.841 32.500 -0.150 0.000 1.108 243 K HN 0.352 nan 8.250 nan 0.000 0.485 244 L N 0.241 121.404 121.223 -0.101 0.000 2.179 244 L HA -0.076 4.264 4.340 0.001 0.000 0.208 244 L C 0.843 177.662 176.870 -0.084 0.000 1.096 244 L CA 0.634 55.426 54.840 -0.079 0.000 0.779 244 L CB -0.104 41.926 42.059 -0.050 0.000 0.922 244 L HN 0.781 nan 8.230 nan 0.000 0.443 245 S N 0.000 115.647 115.700 -0.089 0.000 2.498 245 S HA 0.000 4.470 4.470 0.001 0.000 0.327 245 S CA 0.000 58.155 58.200 -0.075 0.000 1.107 245 S CB 0.000 63.174 63.200 -0.043 0.000 0.593 245 S HN 0.000 nan 8.310 nan 0.000 0.517