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 3chu_1_A DATA FIRST_RESID 24 DATA SEQUENCE GSATLGRLVR AWPRRAAVVN KADILDEWAD YDTLVPDYPL EIVPFAEHPL DATA SEQUENCE FLAAEPHQRQ RVLTGMWIGY NERVIATEQL IAEPAFDLVM HGVFPGSDDP DATA SEQUENCE LIRKSVQQAI VDESFHTYMH MLAIDRTREL RKIXXXXXXP ELVTYRRLRR DATA SEQUENCE VLADMPEQWE RDIAVLVWGA VAETCINALL ALLARDATIQ PMHSLITTLH DATA SEQUENCE LRDETAHGSI VVEVVRELYA RMNEQQRRAL VRCLPIALEA FAEQDLSALL DATA SEQUENCE LELNAAGIRG AEEIVGDLRX XXXXXXLVRD FSGARKMVEQ LGLDDAVDFD DATA SEQUENCE FPERPDW 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 24 G HA2 0.000 nan 3.960 nan 0.000 0.244 24 G HA3 0.000 3.959 3.960 -0.001 0.000 0.244 24 G C 0.000 174.905 174.900 0.009 0.000 0.946 24 G CA 0.000 45.104 45.100 0.007 0.000 0.502 25 S N -0.106 115.600 115.700 0.009 0.000 2.596 25 S HA 0.340 4.809 4.470 -0.001 0.000 0.298 25 S C 1.751 176.358 174.600 0.012 0.000 1.255 25 S CA 0.779 58.985 58.200 0.011 0.000 1.083 25 S CB 0.491 63.698 63.200 0.012 0.000 0.837 25 S HN 1.764 nan 8.310 nan 0.000 0.499 26 A N 5.027 127.855 122.820 0.013 0.000 2.014 26 A HA 0.025 4.344 4.320 -0.001 0.000 0.218 26 A C 2.195 179.790 177.584 0.018 0.000 1.163 26 A CA 1.704 53.749 52.037 0.014 0.000 0.652 26 A CB -1.029 17.979 19.000 0.013 0.000 0.808 26 A HN 0.833 nan 8.150 nan 0.000 0.449 27 T N 0.542 115.108 114.554 0.019 0.000 2.643 27 T HA -0.120 4.230 4.350 -0.001 0.000 0.264 27 T C 1.752 176.468 174.700 0.027 0.000 1.045 27 T CA 1.482 63.597 62.100 0.025 0.000 1.155 27 T CB -0.371 68.512 68.868 0.025 0.000 0.863 27 T HN 0.201 nan 8.240 nan 0.000 0.420 28 L N 1.463 122.698 121.223 0.020 0.000 2.021 28 L HA -0.064 4.275 4.340 -0.001 0.000 0.215 28 L C 2.841 179.718 176.870 0.012 0.000 1.074 28 L CA 2.012 56.859 54.840 0.012 0.000 0.760 28 L CB -1.634 40.426 42.059 0.002 0.000 0.889 28 L HN 0.408 nan 8.230 nan 0.000 0.433 29 G N -1.294 107.514 108.800 0.013 0.000 2.491 29 G HA2 -0.353 3.606 3.960 -0.001 0.000 0.218 29 G HA3 -0.353 3.606 3.960 -0.001 0.000 0.218 29 G C 1.851 176.768 174.900 0.028 0.000 1.180 29 G CA 0.969 46.078 45.100 0.016 0.000 0.774 29 G HN 0.356 nan 8.290 nan 0.000 0.562 30 R N -0.031 120.488 120.500 0.032 0.000 2.091 30 R HA 0.035 4.374 4.340 -0.001 0.000 0.238 30 R C 2.599 178.934 176.300 0.059 0.000 1.136 30 R CA 1.249 57.373 56.100 0.041 0.000 0.959 30 R CB -0.369 29.954 30.300 0.037 0.000 0.856 30 R HN 0.414 nan 8.270 nan 0.000 0.437 31 L N 0.077 121.337 121.223 0.062 0.000 2.201 31 L HA -0.103 4.236 4.340 -0.001 0.000 0.212 31 L C 2.333 179.270 176.870 0.112 0.000 1.105 31 L CA 0.493 55.388 54.840 0.092 0.000 0.775 31 L CB -0.122 41.990 42.059 0.088 0.000 0.913 31 L HN 0.064 nan 8.230 nan 0.000 0.440 32 V N -0.251 119.702 119.914 0.065 0.000 2.453 32 V HA -0.177 3.943 4.120 -0.001 0.000 0.247 32 V C 2.527 178.687 176.094 0.110 0.000 1.048 32 V CA 1.534 63.865 62.300 0.051 0.000 1.049 32 V CB -0.428 31.388 31.823 -0.011 0.000 0.672 32 V HN 0.402 nan 8.190 nan 0.000 0.457 33 R N 0.051 120.605 120.500 0.090 0.000 2.119 33 R HA 0.084 4.424 4.340 -0.001 0.000 0.222 33 R C 2.215 178.579 176.300 0.107 0.000 1.088 33 R CA 1.136 57.289 56.100 0.088 0.000 0.984 33 R CB -0.332 30.001 30.300 0.056 0.000 0.884 33 R HN 0.484 nan 8.270 nan 0.000 0.447 34 A N 0.047 122.936 122.820 0.116 0.000 2.123 34 A HA -0.117 4.202 4.320 -0.001 0.000 0.214 34 A C 1.623 179.294 177.584 0.144 0.000 1.152 34 A CA 0.128 52.228 52.037 0.105 0.000 0.728 34 A CB -0.543 18.509 19.000 0.087 0.000 0.814 34 A HN 0.526 nan 8.150 nan 0.000 0.464 35 W N 1.868 123.173 121.300 0.009 0.000 2.318 35 W HA -0.162 4.497 4.660 -0.002 0.000 0.313 35 W C -1.253 175.264 176.519 -0.003 0.000 1.221 35 W CA 2.678 60.029 57.345 0.008 0.000 1.266 35 W CB -1.202 28.259 29.460 0.001 0.000 1.150 35 W HN 0.273 nan 8.180 nan 0.000 0.496 36 P HA -0.172 nan 4.420 nan 0.000 0.218 36 P C 1.176 178.316 177.300 -0.267 0.000 1.148 36 P CA 2.332 65.253 63.100 -0.298 0.000 0.822 36 P CB -0.140 31.513 31.700 -0.079 0.000 0.784 37 R N -1.400 119.014 120.500 -0.143 0.000 2.173 37 R HA 0.117 4.456 4.340 -0.001 0.000 0.208 37 R C 2.444 178.677 176.300 -0.111 0.000 1.035 37 R CA 0.445 56.482 56.100 -0.105 0.000 1.004 37 R CB -0.188 30.085 30.300 -0.044 0.000 0.917 37 R HN 0.082 nan 8.270 nan 0.000 0.462 38 R N 0.966 121.397 120.500 -0.115 0.000 2.112 38 R HA 0.166 4.506 4.340 -0.001 0.000 0.216 38 R C 0.106 176.331 176.300 -0.124 0.000 1.080 38 R CA 0.433 56.490 56.100 -0.071 0.000 0.996 38 R CB 0.212 30.520 30.300 0.013 0.000 0.902 38 R HN 0.067 nan 8.270 nan 0.000 0.449 39 A N 0.646 123.278 122.820 -0.314 0.000 2.488 39 A HA 0.338 4.657 4.320 -0.001 0.000 0.249 39 A C 1.211 178.658 177.584 -0.229 0.000 1.083 39 A CA 0.598 52.434 52.037 -0.336 0.000 0.768 39 A CB 0.596 19.062 19.000 -0.889 0.000 1.017 39 A HN 0.497 nan 8.150 nan 0.000 0.496 40 A N 2.972 125.766 122.820 -0.042 0.000 1.917 40 A HA -0.115 4.204 4.320 -0.001 0.000 0.219 40 A C 2.131 179.501 177.584 -0.357 0.000 1.182 40 A CA 2.072 54.117 52.037 0.014 0.000 0.633 40 A CB -0.946 18.262 19.000 0.347 0.000 0.819 40 A HN 1.540 nan 8.150 nan 0.000 0.448 41 V N -0.333 119.184 119.914 -0.662 0.000 2.469 41 V HA -0.189 3.930 4.120 -0.001 0.000 0.251 41 V C 2.332 177.996 176.094 -0.715 0.000 1.064 41 V CA 2.424 63.974 62.300 -1.250 0.000 1.066 41 V CB -0.249 31.142 31.823 -0.720 0.000 0.667 41 V HN 0.350 nan 8.190 nan 0.000 0.461 42 V N 0.433 120.030 119.914 -0.529 0.000 2.535 42 V HA -0.030 4.089 4.120 -0.001 0.000 0.246 42 V C 1.992 177.919 176.094 -0.279 0.000 1.045 42 V CA 1.919 63.974 62.300 -0.409 0.000 1.058 42 V CB -0.594 30.930 31.823 -0.498 0.000 0.689 42 V HN 0.598 nan 8.190 nan 0.000 0.461 43 N N -0.525 118.026 118.700 -0.248 0.000 2.294 43 N HA 0.081 4.821 4.740 -0.001 0.000 0.186 43 N C 0.942 176.410 175.510 -0.069 0.000 1.107 43 N CA 0.288 53.255 53.050 -0.139 0.000 0.884 43 N CB 0.596 39.011 38.487 -0.120 0.000 1.030 43 N HN 0.223 nan 8.380 nan 0.000 0.482 44 K N 0.645 121.006 120.400 -0.066 0.000 3.209 44 K HA 0.359 4.678 4.320 -0.001 0.000 0.202 44 K C 0.360 177.060 176.600 0.168 0.000 1.109 44 K CA -0.179 56.149 56.287 0.068 0.000 0.968 44 K CB 0.828 33.418 32.500 0.149 0.000 0.732 44 K HN -0.056 nan 8.250 nan 0.000 0.450 45 A N 1.172 123.998 122.820 0.009 0.000 2.024 45 A HA -0.163 4.156 4.320 -0.001 0.000 0.220 45 A C 1.209 178.978 177.584 0.307 0.000 1.164 45 A CA 1.889 53.992 52.037 0.110 0.000 0.643 45 A CB -0.234 18.727 19.000 -0.065 0.000 0.806 45 A HN 0.408 nan 8.150 nan 0.000 0.451 46 D N -0.405 120.120 120.400 0.209 0.000 2.413 46 D HA 0.033 4.673 4.640 -0.001 0.000 0.237 46 D C 1.062 177.510 176.300 0.246 0.000 1.171 46 D CA -0.266 53.858 54.000 0.207 0.000 0.839 46 D CB -0.533 40.344 40.800 0.128 0.000 0.950 46 D HN 0.288 nan 8.370 nan 0.000 0.499 47 I N 0.615 121.382 120.570 0.328 0.000 2.229 47 I HA -0.322 3.847 4.170 -0.001 0.000 0.250 47 I C 2.081 178.401 176.117 0.338 0.000 1.096 47 I CA 0.889 62.381 61.300 0.320 0.000 1.358 47 I CB -0.243 37.959 38.000 0.337 0.000 1.047 47 I HN 0.174 nan 8.210 nan 0.000 0.422 48 L N 0.605 121.991 121.223 0.270 0.000 2.064 48 L HA -0.319 4.021 4.340 -0.001 0.000 0.216 48 L C 1.813 178.856 176.870 0.287 0.000 1.077 48 L CA 2.406 57.368 54.840 0.203 0.000 0.766 48 L CB -1.020 41.122 42.059 0.138 0.000 0.890 48 L HN 0.321 nan 8.230 nan 0.000 0.435 49 D N -0.551 119.994 120.400 0.243 0.000 2.263 49 D HA -0.151 4.488 4.640 -0.001 0.000 0.208 49 D C 1.986 178.425 176.300 0.232 0.000 0.971 49 D CA 0.860 54.982 54.000 0.203 0.000 0.867 49 D CB -0.194 40.692 40.800 0.144 0.000 0.929 49 D HN 0.455 nan 8.370 nan 0.000 0.492 50 E N -0.462 119.907 120.200 0.281 0.000 2.338 50 E HA -0.111 4.239 4.350 -0.001 0.000 0.197 50 E C 1.205 177.846 176.600 0.068 0.000 1.007 50 E CA 0.290 56.767 56.400 0.128 0.000 0.849 50 E CB -0.190 29.530 29.700 0.032 0.000 0.774 50 E HN 0.575 nan 8.360 nan 0.000 0.506 51 W N 1.018 122.373 121.300 0.092 0.000 3.434 51 W HA 0.234 4.893 4.660 -0.001 0.000 0.297 51 W C 1.398 177.983 176.519 0.109 0.000 1.295 51 W CA -0.118 57.298 57.345 0.118 0.000 1.731 51 W CB -0.225 29.273 29.460 0.062 0.000 1.070 51 W HN -0.010 nan 8.180 nan 0.000 0.726 52 A N 1.021 123.976 122.820 0.225 0.000 3.185 52 A HA -0.210 4.109 4.320 -0.001 0.000 0.161 52 A C 1.151 178.826 177.584 0.151 0.000 0.867 52 A CA 1.035 53.165 52.037 0.154 0.000 1.131 52 A CB -1.029 18.030 19.000 0.099 0.000 0.830 52 A HN 0.093 nan 8.150 nan 0.000 0.548 53 D N -0.046 120.409 120.400 0.091 0.000 2.821 53 D HA 0.021 4.660 4.640 -0.001 0.000 0.224 53 D C -0.440 175.906 176.300 0.076 0.000 1.071 53 D CA 0.467 54.509 54.000 0.071 0.000 1.182 53 D CB -0.749 40.065 40.800 0.022 0.000 1.161 53 D HN 0.384 nan 8.370 nan 0.000 0.449 54 Y N 1.400 121.708 120.300 0.015 0.000 2.702 54 Y HA -0.051 4.499 4.550 -0.001 0.000 0.336 54 Y C 0.263 176.156 175.900 -0.012 0.000 1.235 54 Y CA 0.271 58.373 58.100 0.004 0.000 1.492 54 Y CB 0.617 39.130 38.460 0.089 0.000 1.308 54 Y HN -0.031 nan 8.280 nan 0.000 0.589 55 D N 3.953 123.896 120.400 -0.761 0.000 2.469 55 D HA 0.170 4.809 4.640 -0.001 0.000 0.251 55 D C 0.263 176.074 176.300 -0.815 0.000 1.173 55 D CA -0.363 53.291 54.000 -0.577 0.000 0.882 55 D CB 1.463 42.063 40.800 -0.334 0.000 1.129 55 D HN 0.736 nan 8.370 nan 0.000 0.549 56 T N 2.991 117.243 114.554 -0.504 0.000 2.996 56 T HA -0.074 4.275 4.350 -0.001 0.000 0.271 56 T C 1.810 176.421 174.700 -0.148 0.000 1.126 56 T CA 0.631 62.612 62.100 -0.197 0.000 1.103 56 T CB 0.124 69.039 68.868 0.079 0.000 0.870 56 T HN 0.440 nan 8.240 nan 0.000 0.528 57 L N 0.944 122.060 121.223 -0.178 0.000 2.554 57 L HA 0.144 4.483 4.340 -0.001 0.000 0.226 57 L C 0.174 176.965 176.870 -0.131 0.000 1.137 57 L CA 0.054 54.824 54.840 -0.117 0.000 0.863 57 L CB 0.036 42.038 42.059 -0.096 0.000 0.985 57 L HN 0.133 nan 8.230 nan 0.000 0.451 58 V N 0.275 120.071 119.914 -0.197 0.000 2.472 58 V HA 0.335 4.455 4.120 -0.001 0.000 0.290 58 V C -2.029 173.963 176.094 -0.171 0.000 1.037 58 V CA -1.775 60.407 62.300 -0.197 0.000 0.908 58 V CB 1.142 32.802 31.823 -0.272 0.000 0.985 58 V HN -0.030 nan 8.190 nan 0.000 0.454 59 P HA 0.290 nan 4.420 nan 0.000 0.274 59 P C -0.219 177.000 177.300 -0.134 0.000 1.246 59 P CA -0.308 62.751 63.100 -0.069 0.000 0.795 59 P CB 1.018 32.708 31.700 -0.017 0.000 1.006 60 D N -1.507 118.879 120.400 -0.024 0.000 2.333 60 D HA 0.035 4.674 4.640 -0.001 0.000 0.208 60 D C -0.058 176.281 176.300 0.064 0.000 0.984 60 D CA 1.304 55.283 54.000 -0.035 0.000 0.873 60 D CB -0.049 40.867 40.800 0.194 0.000 0.935 60 D HN 0.357 nan 8.370 nan 0.000 0.521 61 Y N -0.314 119.966 120.300 -0.033 0.000 2.544 61 Y HA 0.351 4.900 4.550 -0.001 0.000 0.342 61 Y C -2.625 173.254 175.900 -0.035 0.000 1.062 61 Y CA -2.337 55.769 58.100 0.010 0.000 1.023 61 Y CB 2.322 40.861 38.460 0.131 0.000 1.308 61 Y HN -0.260 nan 8.280 nan 0.000 0.457 62 P HA 0.153 nan 4.420 nan 0.000 0.286 62 P C 0.300 177.548 177.300 -0.088 0.000 1.269 62 P CA -0.361 62.617 63.100 -0.203 0.000 0.787 62 P CB 1.368 32.891 31.700 -0.295 0.000 0.920 63 L N 4.315 125.533 121.223 -0.010 0.000 2.012 63 L HA -0.204 4.136 4.340 -0.001 0.000 0.210 63 L C 1.929 178.778 176.870 -0.036 0.000 1.073 63 L CA 2.080 56.935 54.840 0.026 0.000 0.748 63 L CB -1.402 40.691 42.059 0.057 0.000 0.891 63 L HN 0.528 nan 8.230 nan 0.000 0.431 64 E N -1.585 118.582 120.200 -0.056 0.000 2.472 64 E HA -0.192 4.157 4.350 -0.001 0.000 0.200 64 E C 1.605 178.148 176.600 -0.095 0.000 1.046 64 E CA 1.069 57.430 56.400 -0.064 0.000 0.871 64 E CB -0.311 29.358 29.700 -0.052 0.000 0.806 64 E HN 0.518 nan 8.360 nan 0.000 0.533 65 I N 0.963 121.454 120.570 -0.132 0.000 3.956 65 I HA 0.015 4.185 4.170 -0.001 0.000 0.333 65 I C -0.068 175.995 176.117 -0.090 0.000 1.302 65 I CA -0.017 61.194 61.300 -0.148 0.000 1.122 65 I CB 1.163 39.001 38.000 -0.270 0.000 1.013 65 I HN -0.074 nan 8.210 nan 0.000 0.405 66 V N 3.466 123.308 119.914 -0.119 0.000 2.470 66 V HA 0.097 4.216 4.120 -0.001 0.000 0.276 66 V C -1.134 174.711 176.094 -0.415 0.000 1.040 66 V CA -0.844 61.264 62.300 -0.320 0.000 1.008 66 V CB 0.647 32.151 31.823 -0.531 0.000 0.990 66 V HN 0.130 nan 8.190 nan 0.000 0.477 67 P HA -0.121 nan 4.420 nan 0.000 0.216 67 P C 0.926 178.148 177.300 -0.131 0.000 1.150 67 P CA 1.398 64.397 63.100 -0.168 0.000 0.837 67 P CB 0.033 31.716 31.700 -0.029 0.000 0.786 68 F N -3.456 116.421 119.950 -0.121 0.000 2.641 68 F HA 0.664 5.190 4.527 -0.001 0.000 0.302 68 F C 1.723 177.413 175.800 -0.183 0.000 1.098 68 F CA -0.657 57.273 58.000 -0.118 0.000 1.318 68 F CB -1.373 37.519 39.000 -0.180 0.000 1.035 68 F HN -0.207 nan 8.300 nan 0.000 0.551 69 A N 1.644 124.250 122.820 -0.357 0.000 1.986 69 A HA -0.235 4.084 4.320 -0.001 0.000 0.220 69 A C 2.114 179.814 177.584 0.193 0.000 1.171 69 A CA 2.034 53.961 52.037 -0.184 0.000 0.640 69 A CB -0.717 18.200 19.000 -0.138 0.000 0.811 69 A HN 0.695 nan 8.150 nan 0.000 0.451 70 E N -1.437 118.854 120.200 0.151 0.000 2.474 70 E HA 0.021 4.371 4.350 -0.001 0.000 0.195 70 E C 0.367 177.084 176.600 0.195 0.000 1.039 70 E CA -0.485 56.012 56.400 0.163 0.000 0.881 70 E CB -0.318 29.434 29.700 0.085 0.000 0.970 70 E HN 0.673 nan 8.360 nan 0.000 0.486 71 H N 2.327 121.524 119.070 0.213 0.000 2.886 71 H HA 0.050 4.605 4.556 -0.001 0.000 0.329 71 H C -1.676 173.771 175.328 0.200 0.000 1.044 71 H CA -1.426 54.739 56.048 0.195 0.000 1.456 71 H CB 1.520 31.408 29.762 0.210 0.000 1.464 71 H HN -0.108 nan 8.280 nan 0.000 0.573 72 P HA -0.141 nan 4.420 nan 0.000 0.218 72 P C 1.508 178.925 177.300 0.195 0.000 1.146 72 P CA 1.097 64.235 63.100 0.065 0.000 0.813 72 P CB 0.247 31.914 31.700 -0.054 0.000 0.778 73 L N -3.372 118.104 121.223 0.420 0.000 2.179 73 L HA -0.047 4.293 4.340 -0.001 0.000 0.208 73 L C 2.269 179.276 176.870 0.229 0.000 1.096 73 L CA 0.819 55.819 54.840 0.268 0.000 0.779 73 L CB -0.661 41.526 42.059 0.214 0.000 0.922 73 L HN -0.043 nan 8.230 nan 0.000 0.443 74 F N 1.078 121.139 119.950 0.186 0.000 2.039 74 F HA -0.185 4.341 4.527 -0.001 0.000 0.294 74 F C 2.257 178.129 175.800 0.121 0.000 1.130 74 F CA 1.455 59.547 58.000 0.154 0.000 1.189 74 F CB -0.039 39.139 39.000 0.297 0.000 0.983 74 F HN -0.170 nan 8.300 nan 0.000 0.471 75 L N 0.117 121.434 121.223 0.156 0.000 2.263 75 L HA -0.229 4.110 4.340 -0.001 0.000 0.216 75 L C 2.369 179.200 176.870 -0.066 0.000 1.111 75 L CA 0.943 55.788 54.840 0.007 0.000 0.773 75 L CB -0.997 41.121 42.059 0.097 0.000 0.906 75 L HN 0.303 nan 8.230 nan 0.000 0.439 76 A N -0.313 122.486 122.820 -0.035 0.000 2.178 76 A HA 0.387 4.707 4.320 -0.001 0.000 0.211 76 A C 1.388 178.921 177.584 -0.085 0.000 1.157 76 A CA 0.440 52.454 52.037 -0.039 0.000 0.780 76 A CB -0.225 18.778 19.000 0.005 0.000 0.828 76 A HN 0.274 nan 8.150 nan 0.000 0.476 77 A N 0.332 123.055 122.820 -0.161 0.000 2.386 77 A HA 0.421 4.740 4.320 -0.001 0.000 0.246 77 A C 0.184 177.636 177.584 -0.219 0.000 1.089 77 A CA -0.232 51.681 52.037 -0.207 0.000 0.790 77 A CB 0.131 18.946 19.000 -0.308 0.000 1.042 77 A HN 0.368 nan 8.150 nan 0.000 0.497 78 E N 0.608 120.668 120.200 -0.232 0.000 2.366 78 E HA 0.163 4.513 4.350 -0.001 0.000 0.266 78 E C -1.629 174.820 176.600 -0.252 0.000 1.051 78 E CA -1.781 54.497 56.400 -0.205 0.000 0.884 78 E CB 0.235 29.821 29.700 -0.190 0.000 1.006 78 E HN 0.303 nan 8.360 nan 0.000 0.417 79 P HA -0.244 nan 4.420 nan 0.000 0.217 79 P C 1.236 178.521 177.300 -0.025 0.000 1.158 79 P CA 1.829 64.904 63.100 -0.041 0.000 0.887 79 P CB -0.077 31.648 31.700 0.042 0.000 0.792 80 H N -1.014 118.051 119.070 -0.009 0.000 2.457 80 H HA -0.016 4.539 4.556 -0.001 0.000 0.294 80 H C 1.703 177.043 175.328 0.019 0.000 1.064 80 H CA 1.110 57.166 56.048 0.013 0.000 1.330 80 H CB -0.957 28.815 29.762 0.016 0.000 1.395 80 H HN 0.249 nan 8.280 nan 0.000 0.541 81 Q N 0.874 120.347 119.800 -0.546 0.000 2.046 81 Q HA -0.052 4.288 4.340 -0.001 0.000 0.200 81 Q C 2.615 178.553 176.000 -0.102 0.000 0.975 81 Q CA 1.031 56.650 55.803 -0.306 0.000 0.836 81 Q CB 0.089 28.610 28.738 -0.361 0.000 0.896 81 Q HN 0.485 nan 8.270 nan 0.000 0.428 82 R N 0.179 120.577 120.500 -0.170 0.000 2.083 82 R HA -0.151 4.189 4.340 -0.001 0.000 0.237 82 R C 2.324 178.717 176.300 0.155 0.000 1.137 82 R CA 1.163 57.224 56.100 -0.064 0.000 0.951 82 R CB -0.149 29.999 30.300 -0.253 0.000 0.851 82 R HN 0.268 nan 8.270 nan 0.000 0.434 83 Q N 0.463 120.316 119.800 0.089 0.000 2.124 83 Q HA -0.135 4.205 4.340 -0.001 0.000 0.202 83 Q C 2.075 178.165 176.000 0.150 0.000 0.977 83 Q CA 1.392 57.272 55.803 0.127 0.000 0.850 83 Q CB -0.248 28.554 28.738 0.107 0.000 0.901 83 Q HN 0.353 nan 8.270 nan 0.000 0.429 84 R N -0.197 120.382 120.500 0.131 0.000 2.091 84 R HA -0.089 4.250 4.340 -0.001 0.000 0.238 84 R C 2.373 178.766 176.300 0.154 0.000 1.136 84 R CA 1.231 57.412 56.100 0.135 0.000 0.959 84 R CB -0.340 30.025 30.300 0.109 0.000 0.856 84 R HN 0.088 nan 8.270 nan 0.000 0.437 85 V N 1.553 121.589 119.914 0.203 0.000 2.358 85 V HA -0.223 3.896 4.120 -0.001 0.000 0.246 85 V C 2.335 178.536 176.094 0.179 0.000 1.047 85 V CA 1.576 64.026 62.300 0.250 0.000 1.035 85 V CB -0.362 31.748 31.823 0.479 0.000 0.658 85 V HN 0.279 nan 8.190 nan 0.000 0.452 86 L N -0.607 120.738 121.223 0.203 0.000 2.017 86 L HA -0.178 4.162 4.340 -0.001 0.000 0.208 86 L C 2.647 179.614 176.870 0.161 0.000 1.073 86 L CA 2.016 56.953 54.840 0.162 0.000 0.745 86 L CB -1.146 41.055 42.059 0.236 0.000 0.894 86 L HN 0.319 nan 8.230 nan 0.000 0.432 87 T N -0.088 114.589 114.554 0.204 0.000 2.684 87 T HA -0.178 4.172 4.350 -0.001 0.000 0.267 87 T C 1.828 176.655 174.700 0.211 0.000 1.036 87 T CA 1.564 63.819 62.100 0.259 0.000 1.148 87 T CB -0.665 68.340 68.868 0.228 0.000 0.863 87 T HN 0.589 nan 8.240 nan 0.000 0.436 88 G N 0.539 109.414 108.800 0.125 0.000 2.442 88 G HA2 -0.216 3.743 3.960 -0.001 0.000 0.219 88 G HA3 -0.216 3.743 3.960 -0.001 0.000 0.219 88 G C 1.524 176.422 174.900 -0.002 0.000 1.141 88 G CA 0.750 45.890 45.100 0.068 0.000 0.763 88 G HN 0.421 nan 8.290 nan 0.000 0.554 89 M N -1.033 118.504 119.600 -0.105 0.000 2.435 89 M HA 0.184 4.663 4.480 -0.001 0.000 0.265 89 M C 2.154 178.258 176.300 -0.326 0.000 1.104 89 M CA 0.314 55.421 55.300 -0.321 0.000 1.140 89 M CB -0.065 32.173 32.600 -0.602 0.000 1.372 89 M HN 0.538 nan 8.290 nan 0.000 0.456 90 W N 1.486 122.595 121.300 -0.319 0.000 2.333 90 W HA -0.245 4.414 4.660 -0.001 0.000 0.316 90 W C 1.601 178.199 176.519 0.132 0.000 1.215 90 W CA 1.566 58.981 57.345 0.118 0.000 1.278 90 W CB -0.354 29.257 29.460 0.252 0.000 1.154 90 W HN 0.111 nan 8.180 nan 0.000 0.486 91 I N 1.353 121.872 120.570 -0.085 0.000 2.127 91 I HA -0.258 3.912 4.170 -0.001 0.000 0.241 91 I C 2.817 178.821 176.117 -0.189 0.000 1.075 91 I CA 1.847 63.023 61.300 -0.208 0.000 1.334 91 I CB -1.373 36.601 38.000 -0.044 0.000 1.040 91 I HN 0.077 nan 8.210 nan 0.000 0.405 92 G N -0.048 108.693 108.800 -0.099 0.000 2.440 92 G HA2 -0.350 3.609 3.960 -0.001 0.000 0.218 92 G HA3 -0.350 3.609 3.960 -0.001 0.000 0.218 92 G C 1.637 176.487 174.900 -0.084 0.000 1.154 92 G CA 1.002 46.055 45.100 -0.079 0.000 0.767 92 G HN 0.431 nan 8.290 nan 0.000 0.552 93 Y N 2.016 122.221 120.300 -0.159 0.000 2.181 93 Y HA -0.139 4.411 4.550 -0.001 0.000 0.288 93 Y C 2.630 178.390 175.900 -0.235 0.000 1.146 93 Y CA 2.037 60.059 58.100 -0.130 0.000 1.164 93 Y CB -0.328 38.138 38.460 0.010 0.000 0.982 93 Y HN 0.162 nan 8.280 nan 0.000 0.515 94 N N 0.523 118.914 118.700 -0.516 0.000 2.166 94 N HA -0.179 4.560 4.740 -0.001 0.000 0.186 94 N C 1.647 176.907 175.510 -0.418 0.000 1.019 94 N CA 1.751 54.469 53.050 -0.554 0.000 0.856 94 N CB -0.252 37.960 38.487 -0.458 0.000 0.993 94 N HN 0.615 nan 8.380 nan 0.000 0.426 95 E N 0.887 120.907 120.200 -0.300 0.000 2.077 95 E HA -0.104 4.245 4.350 -0.001 0.000 0.193 95 E C 2.119 178.586 176.600 -0.222 0.000 0.989 95 E CA 0.824 57.095 56.400 -0.214 0.000 0.800 95 E CB 0.010 29.620 29.700 -0.151 0.000 0.746 95 E HN 0.305 nan 8.360 nan 0.000 0.452 96 R N 0.377 120.729 120.500 -0.248 0.000 2.081 96 R HA -0.105 4.234 4.340 -0.001 0.000 0.235 96 R C 2.473 178.614 176.300 -0.265 0.000 1.131 96 R CA 1.065 57.038 56.100 -0.211 0.000 0.960 96 R CB -0.429 29.777 30.300 -0.157 0.000 0.856 96 R HN 0.060 nan 8.270 nan 0.000 0.436 97 V N 1.621 121.254 119.914 -0.468 0.000 2.255 97 V HA -0.275 3.844 4.120 -0.001 0.000 0.247 97 V C 2.289 178.222 176.094 -0.267 0.000 1.051 97 V CA 1.896 63.908 62.300 -0.481 0.000 1.018 97 V CB -0.393 30.856 31.823 -0.956 0.000 0.641 97 V HN 0.260 nan 8.190 nan 0.000 0.445 98 I N 0.255 120.671 120.570 -0.256 0.000 2.179 98 I HA -0.258 3.912 4.170 -0.001 0.000 0.242 98 I C 2.678 178.733 176.117 -0.103 0.000 1.088 98 I CA 1.561 62.783 61.300 -0.130 0.000 1.357 98 I CB -0.661 37.270 38.000 -0.114 0.000 1.051 98 I HN 0.288 nan 8.210 nan 0.000 0.409 99 A N 0.379 123.121 122.820 -0.131 0.000 1.883 99 A HA -0.250 4.069 4.320 -0.001 0.000 0.217 99 A C 2.396 179.919 177.584 -0.102 0.000 1.186 99 A CA 2.693 54.649 52.037 -0.135 0.000 0.624 99 A CB -1.258 17.658 19.000 -0.140 0.000 0.822 99 A HN 0.414 nan 8.150 nan 0.000 0.444 100 T N 0.168 114.689 114.554 -0.056 0.000 2.684 100 T HA -0.146 4.204 4.350 -0.001 0.000 0.267 100 T C 1.828 176.563 174.700 0.058 0.000 1.036 100 T CA 1.571 63.689 62.100 0.029 0.000 1.148 100 T CB -0.305 68.596 68.868 0.055 0.000 0.863 100 T HN 0.555 nan 8.240 nan 0.000 0.436 101 E N 1.529 121.762 120.200 0.054 0.000 2.051 101 E HA -0.144 4.205 4.350 -0.001 0.000 0.192 101 E C 2.366 179.004 176.600 0.062 0.000 0.991 101 E CA 1.232 57.693 56.400 0.102 0.000 0.799 101 E CB -0.389 29.389 29.700 0.131 0.000 0.748 101 E HN 0.608 nan 8.360 nan 0.000 0.449 102 Q N -0.146 119.658 119.800 0.008 0.000 2.172 102 Q HA 0.025 4.364 4.340 -0.001 0.000 0.200 102 Q C 2.266 178.241 176.000 -0.042 0.000 0.964 102 Q CA 0.756 56.551 55.803 -0.014 0.000 0.855 102 Q CB 0.171 28.880 28.738 -0.048 0.000 0.918 102 Q HN 0.234 nan 8.270 nan 0.000 0.444 103 L N -1.170 120.000 121.223 -0.089 0.000 2.470 103 L HA 0.131 4.471 4.340 -0.001 0.000 0.219 103 L C 1.634 178.524 176.870 0.034 0.000 1.071 103 L CA 0.226 54.968 54.840 -0.163 0.000 0.850 103 L CB 0.341 42.059 42.059 -0.568 0.000 1.040 103 L HN 0.147 nan 8.230 nan 0.000 0.475 104 I N -1.135 119.488 120.570 0.088 0.000 3.393 104 I HA 0.113 4.283 4.170 -0.001 0.000 0.250 104 I C 2.464 178.640 176.117 0.098 0.000 1.122 104 I CA 0.753 62.160 61.300 0.179 0.000 1.484 104 I CB -0.121 38.074 38.000 0.326 0.000 1.468 104 I HN -0.003 nan 8.210 nan 0.000 0.461 105 A N 0.853 123.707 122.820 0.057 0.000 1.832 105 A HA -0.175 4.144 4.320 -0.001 0.000 0.214 105 A C 2.114 179.621 177.584 -0.129 0.000 1.200 105 A CA 1.685 53.672 52.037 -0.083 0.000 0.610 105 A CB -0.793 18.219 19.000 0.020 0.000 0.842 105 A HN 0.373 nan 8.150 nan 0.000 0.444 106 E N -0.357 119.881 120.200 0.063 0.000 2.065 106 E HA -0.200 4.149 4.350 -0.001 0.000 0.201 106 E C -0.520 176.138 176.600 0.095 0.000 1.016 106 E CA 1.928 58.417 56.400 0.149 0.000 0.818 106 E CB -1.061 28.720 29.700 0.135 0.000 0.749 106 E HN 0.462 nan 8.360 nan 0.000 0.453 107 P HA -0.189 nan 4.420 nan 0.000 0.218 107 P C 0.915 178.237 177.300 0.038 0.000 1.148 107 P CA 1.842 64.975 63.100 0.055 0.000 0.822 107 P CB 0.015 31.755 31.700 0.067 0.000 0.784 108 A N -1.438 121.377 122.820 -0.009 0.000 1.898 108 A HA -0.167 4.152 4.320 -0.001 0.000 0.216 108 A C 1.890 179.484 177.584 0.017 0.000 1.181 108 A CA 1.324 53.346 52.037 -0.025 0.000 0.620 108 A CB -1.672 17.237 19.000 -0.152 0.000 0.819 108 A HN 0.035 nan 8.150 nan 0.000 0.442 109 F N 0.952 120.906 119.950 0.007 0.000 2.134 109 F HA -0.119 4.408 4.527 -0.001 0.000 0.299 109 F C 2.049 177.793 175.800 -0.094 0.000 1.097 109 F CA 1.222 59.199 58.000 -0.038 0.000 1.264 109 F CB -0.861 38.106 39.000 -0.055 0.000 1.001 109 F HN 0.220 nan 8.300 nan 0.000 0.479 110 D N 0.193 120.626 120.400 0.055 0.000 2.123 110 D HA -0.171 4.469 4.640 -0.001 0.000 0.196 110 D C 2.553 178.479 176.300 -0.624 0.000 0.992 110 D CA 1.067 54.919 54.000 -0.246 0.000 0.833 110 D CB -0.607 40.110 40.800 -0.139 0.000 0.954 110 D HN 0.212 nan 8.370 nan 0.000 0.455 111 L N 0.307 121.372 121.223 -0.263 0.000 2.083 111 L HA -0.137 4.203 4.340 -0.001 0.000 0.209 111 L C 2.421 179.309 176.870 0.030 0.000 1.083 111 L CA 0.553 55.318 54.840 -0.126 0.000 0.752 111 L CB -0.240 41.890 42.059 0.118 0.000 0.899 111 L HN -0.024 nan 8.230 nan 0.000 0.433 112 V N -0.606 119.390 119.914 0.137 0.000 2.515 112 V HA -0.264 3.856 4.120 -0.001 0.000 0.250 112 V C 2.391 178.536 176.094 0.085 0.000 1.058 112 V CA 1.336 63.754 62.300 0.198 0.000 1.064 112 V CB -0.343 31.593 31.823 0.189 0.000 0.675 112 V HN 0.401 nan 8.190 nan 0.000 0.461 113 M N -0.981 118.607 119.600 -0.020 0.000 2.447 113 M HA 0.052 4.531 4.480 -0.001 0.000 0.264 113 M C 1.931 178.282 176.300 0.086 0.000 1.095 113 M CA 1.155 56.454 55.300 -0.001 0.000 1.125 113 M CB -1.111 31.476 32.600 -0.022 0.000 1.389 113 M HN 0.415 nan 8.290 nan 0.000 0.459 114 H N 0.358 119.457 119.070 0.049 0.000 2.555 114 H HA 0.268 4.824 4.556 -0.001 0.000 0.269 114 H C 1.504 176.837 175.328 0.008 0.000 0.988 114 H CA 0.542 56.601 56.048 0.018 0.000 1.178 114 H CB -0.464 29.300 29.762 0.003 0.000 1.373 114 H HN 0.518 nan 8.280 nan 0.000 0.588 115 G N 0.517 109.387 108.800 0.117 0.000 2.160 115 G HA2 -0.293 3.666 3.960 -0.001 0.000 0.244 115 G HA3 -0.293 3.666 3.960 -0.001 0.000 0.244 115 G C 1.129 176.050 174.900 0.034 0.000 1.022 115 G CA 0.559 45.707 45.100 0.080 0.000 0.741 115 G HN 0.444 nan 8.290 nan 0.000 0.508 116 V N -0.896 118.994 119.914 -0.040 0.000 3.306 116 V HA 0.434 4.554 4.120 -0.001 0.000 0.264 116 V C 0.682 176.585 176.094 -0.318 0.000 1.149 116 V CA 0.816 62.993 62.300 -0.205 0.000 1.143 116 V CB -0.342 31.286 31.823 -0.325 0.000 0.767 116 V HN 0.303 nan 8.190 nan 0.000 0.476 117 F N 1.921 121.912 119.950 0.069 0.000 2.436 117 F HA 0.548 5.074 4.527 -0.001 0.000 0.340 117 F C -2.010 173.814 175.800 0.039 0.000 1.113 117 F CA -3.410 54.626 58.000 0.060 0.000 1.022 117 F CB 0.845 39.886 39.000 0.067 0.000 1.128 117 F HN -0.079 nan 8.300 nan 0.000 0.466 118 P HA 0.134 nan 4.420 nan 0.000 0.261 118 P C 0.727 178.096 177.300 0.114 0.000 1.183 118 P CA 0.849 64.020 63.100 0.118 0.000 0.761 118 P CB 0.642 32.386 31.700 0.074 0.000 0.785 119 G N 2.816 111.665 108.800 0.082 0.000 2.194 119 G HA2 -0.298 3.661 3.960 -0.001 0.000 0.236 119 G HA3 -0.298 3.661 3.960 -0.001 0.000 0.236 119 G C 0.982 175.926 174.900 0.073 0.000 0.987 119 G CA 0.384 45.523 45.100 0.065 0.000 0.635 119 G HN 0.628 nan 8.290 nan 0.000 0.520 120 S N 0.670 116.433 115.700 0.105 0.000 2.562 120 S HA 0.135 4.604 4.470 -0.001 0.000 0.221 120 S C 1.553 176.194 174.600 0.068 0.000 0.975 120 S CA 1.348 59.611 58.200 0.105 0.000 0.918 120 S CB -0.154 63.152 63.200 0.176 0.000 0.772 120 S HN 0.608 nan 8.310 nan 0.000 0.531 121 D N 1.002 121.435 120.400 0.054 0.000 2.347 121 D HA 0.018 4.658 4.640 -0.001 0.000 0.215 121 D C 0.352 176.666 176.300 0.022 0.000 0.976 121 D CA 0.089 54.111 54.000 0.035 0.000 0.884 121 D CB -0.652 40.167 40.800 0.031 0.000 0.915 121 D HN 0.391 nan 8.370 nan 0.000 0.526 122 D N 0.658 121.072 120.400 0.023 0.000 2.531 122 D HA -0.020 4.619 4.640 -0.001 0.000 0.239 122 D C -1.476 174.825 176.300 0.002 0.000 1.144 122 D CA -1.340 52.667 54.000 0.013 0.000 0.869 122 D CB 1.216 42.025 40.800 0.015 0.000 1.160 122 D HN -0.084 nan 8.370 nan 0.000 0.484 123 P HA -0.108 nan 4.420 nan 0.000 0.218 123 P C 1.308 178.592 177.300 -0.026 0.000 1.149 123 P CA 0.271 63.363 63.100 -0.015 0.000 0.817 123 P CB 0.193 31.886 31.700 -0.011 0.000 0.785 124 L N -0.961 120.250 121.223 -0.019 0.000 2.109 124 L HA -0.051 4.288 4.340 -0.001 0.000 0.207 124 L C 2.195 179.042 176.870 -0.037 0.000 1.086 124 L CA 1.453 56.278 54.840 -0.026 0.000 0.760 124 L CB -1.168 40.884 42.059 -0.013 0.000 0.910 124 L HN -0.097 nan 8.230 nan 0.000 0.437 125 I N -1.030 119.527 120.570 -0.023 0.000 2.226 125 I HA -0.330 3.839 4.170 -0.001 0.000 0.245 125 I C 2.524 178.611 176.117 -0.050 0.000 1.100 125 I CA 1.111 62.398 61.300 -0.023 0.000 1.374 125 I CB -0.268 37.735 38.000 0.006 0.000 1.057 125 I HN 0.227 nan 8.210 nan 0.000 0.413 126 R N 0.700 121.173 120.500 -0.044 0.000 2.092 126 R HA -0.135 4.204 4.340 -0.001 0.000 0.231 126 R C 2.294 178.525 176.300 -0.116 0.000 1.119 126 R CA 1.175 57.237 56.100 -0.062 0.000 0.970 126 R CB -0.149 30.129 30.300 -0.038 0.000 0.864 126 R HN 0.373 nan 8.270 nan 0.000 0.440 127 K N 0.170 120.499 120.400 -0.118 0.000 2.007 127 K HA -0.080 4.239 4.320 -0.001 0.000 0.206 127 K C 2.385 178.836 176.600 -0.249 0.000 1.047 127 K CA 1.722 57.907 56.287 -0.170 0.000 0.937 127 K CB -0.119 32.306 32.500 -0.125 0.000 0.718 127 K HN 0.162 nan 8.250 nan 0.000 0.438 128 S N 0.971 116.553 115.700 -0.196 0.000 2.356 128 S HA -0.111 4.359 4.470 -0.001 0.000 0.223 128 S C 2.243 176.647 174.600 -0.328 0.000 1.032 128 S CA 1.218 59.285 58.200 -0.222 0.000 1.005 128 S CB -0.746 62.383 63.200 -0.119 0.000 0.867 128 S HN 0.017 nan 8.310 nan 0.000 0.449 129 V N 2.033 121.770 119.914 -0.296 0.000 2.343 129 V HA -0.155 3.965 4.120 -0.001 0.000 0.247 129 V C 2.985 178.779 176.094 -0.499 0.000 1.051 129 V CA 2.226 64.267 62.300 -0.432 0.000 1.036 129 V CB -1.048 30.654 31.823 -0.203 0.000 0.654 129 V HN 0.497 nan 8.190 nan 0.000 0.451 130 Q N -0.139 119.450 119.800 -0.352 0.000 2.167 130 Q HA -0.181 4.158 4.340 -0.001 0.000 0.202 130 Q C 2.203 177.940 176.000 -0.439 0.000 0.970 130 Q CA 1.614 57.222 55.803 -0.325 0.000 0.855 130 Q CB -0.276 28.325 28.738 -0.228 0.000 0.911 130 Q HN 0.682 nan 8.270 nan 0.000 0.438 131 Q N -0.751 118.680 119.800 -0.615 0.000 2.061 131 Q HA -0.155 4.185 4.340 -0.001 0.000 0.204 131 Q C 2.029 177.699 176.000 -0.550 0.000 0.984 131 Q CA 1.540 56.774 55.803 -0.947 0.000 0.846 131 Q CB -0.316 27.576 28.738 -1.410 0.000 0.902 131 Q HN 0.515 nan 8.270 nan 0.000 0.421 132 A N 0.790 123.263 122.820 -0.579 0.000 1.940 132 A HA -0.195 4.124 4.320 -0.001 0.000 0.219 132 A C 2.013 179.279 177.584 -0.529 0.000 1.176 132 A CA 1.202 52.804 52.037 -0.724 0.000 0.631 132 A CB -0.674 17.473 19.000 -1.422 0.000 0.814 132 A HN 0.335 nan 8.150 nan 0.000 0.446 133 I N -0.390 119.892 120.570 -0.480 0.000 2.179 133 I HA -0.229 3.941 4.170 -0.001 0.000 0.242 133 I C 2.340 178.412 176.117 -0.074 0.000 1.088 133 I CA 1.251 62.436 61.300 -0.191 0.000 1.357 133 I CB -0.398 37.519 38.000 -0.139 0.000 1.051 133 I HN 0.166 nan 8.210 nan 0.000 0.409 134 V N 0.830 120.694 119.914 -0.083 0.000 2.324 134 V HA -0.325 3.795 4.120 -0.001 0.000 0.250 134 V C 2.099 178.255 176.094 0.102 0.000 1.060 134 V CA 2.043 64.372 62.300 0.048 0.000 1.042 134 V CB -0.735 31.169 31.823 0.135 0.000 0.650 134 V HN 0.412 nan 8.190 nan 0.000 0.450 135 D N -0.212 120.241 120.400 0.088 0.000 2.084 135 D HA -0.138 4.502 4.640 -0.001 0.000 0.194 135 D C 2.296 178.362 176.300 -0.390 0.000 0.990 135 D CA 1.220 55.209 54.000 -0.018 0.000 0.826 135 D CB -0.293 40.655 40.800 0.247 0.000 0.971 135 D HN 0.423 nan 8.370 nan 0.000 0.453 136 E N 0.720 120.850 120.200 -0.117 0.000 2.118 136 E HA -0.108 4.241 4.350 -0.001 0.000 0.195 136 E C 2.209 178.849 176.600 0.066 0.000 0.992 136 E CA 0.599 57.023 56.400 0.040 0.000 0.804 136 E CB -0.454 29.379 29.700 0.222 0.000 0.741 136 E HN 0.140 nan 8.360 nan 0.000 0.458 137 S N 0.641 116.384 115.700 0.073 0.000 2.382 137 S HA -0.128 4.341 4.470 -0.001 0.000 0.228 137 S C 1.651 176.348 174.600 0.161 0.000 1.027 137 S CA 0.972 59.237 58.200 0.108 0.000 0.991 137 S CB -0.317 62.942 63.200 0.098 0.000 0.823 137 S HN 0.264 nan 8.310 nan 0.000 0.469 138 F N 1.912 121.869 119.950 0.012 0.000 2.234 138 F HA 0.018 4.544 4.527 -0.002 0.000 0.296 138 F C 2.061 177.990 175.800 0.214 0.000 1.089 138 F CA 1.119 59.177 58.000 0.097 0.000 1.343 138 F CB -0.551 38.479 39.000 0.051 0.000 1.040 138 F HN 0.295 nan 8.300 nan 0.000 0.498 139 H N -1.189 117.916 119.070 0.059 0.000 2.319 139 H HA -0.198 4.359 4.556 0.000 0.000 0.297 139 H C 2.086 177.432 175.328 0.030 0.000 1.097 139 H CA 1.650 57.649 56.048 -0.081 0.000 1.285 139 H CB -0.581 29.044 29.762 -0.229 0.000 1.368 139 H HN 0.191 nan 8.280 nan 0.000 0.495 140 T N 0.356 115.016 114.554 0.177 0.000 2.788 140 T HA -0.231 4.118 4.350 -0.001 0.000 0.268 140 T C 1.689 176.426 174.700 0.063 0.000 1.044 140 T CA 1.474 63.644 62.100 0.116 0.000 1.139 140 T CB -0.512 68.411 68.868 0.092 0.000 0.867 140 T HN 0.372 nan 8.240 nan 0.000 0.454 141 Y N 1.552 121.782 120.300 -0.117 0.000 2.114 141 Y HA -0.126 4.425 4.550 0.001 0.000 0.284 141 Y C 2.347 178.089 175.900 -0.264 0.000 1.143 141 Y CA 1.296 59.280 58.100 -0.194 0.000 1.135 141 Y CB -0.447 37.864 38.460 -0.249 0.000 0.980 141 Y HN 0.101 nan 8.280 nan 0.000 0.499 142 M N -0.802 118.519 119.600 -0.465 0.000 2.065 142 M HA -0.300 4.180 4.480 -0.001 0.000 0.259 142 M C 2.205 178.286 176.300 -0.364 0.000 1.069 142 M CA 1.957 56.964 55.300 -0.489 0.000 1.110 142 M CB -0.751 31.584 32.600 -0.442 0.000 1.328 142 M HN 0.419 nan 8.290 nan 0.000 0.405 143 H N -0.751 118.222 119.070 -0.162 0.000 2.389 143 H HA -0.112 4.443 4.556 -0.001 0.000 0.299 143 H C 2.038 177.241 175.328 -0.208 0.000 1.081 143 H CA 1.552 57.506 56.048 -0.157 0.000 1.345 143 H CB -0.337 29.333 29.762 -0.154 0.000 1.393 143 H HN 0.469 nan 8.280 nan 0.000 0.520 144 M N 0.351 119.882 119.600 -0.116 0.000 2.132 144 M HA -0.143 4.337 4.480 -0.001 0.000 0.263 144 M C 1.989 178.146 176.300 -0.238 0.000 1.065 144 M CA 1.106 56.312 55.300 -0.156 0.000 1.122 144 M CB -0.030 32.497 32.600 -0.121 0.000 1.365 144 M HN 0.119 nan 8.290 nan 0.000 0.411 145 L N 1.012 122.011 121.223 -0.373 0.000 2.042 145 L HA -0.128 4.211 4.340 -0.001 0.000 0.210 145 L C 2.737 179.360 176.870 -0.411 0.000 1.076 145 L CA 2.303 56.867 54.840 -0.461 0.000 0.749 145 L CB -1.759 39.923 42.059 -0.627 0.000 0.893 145 L HN 0.428 nan 8.230 nan 0.000 0.432 146 A N -0.407 122.284 122.820 -0.215 0.000 1.933 146 A HA -0.204 4.115 4.320 -0.001 0.000 0.218 146 A C 2.290 179.887 177.584 0.021 0.000 1.175 146 A CA 1.724 53.795 52.037 0.056 0.000 0.628 146 A CB -0.549 18.613 19.000 0.269 0.000 0.814 146 A HN 0.438 nan 8.150 nan 0.000 0.444 147 I N -0.206 120.295 120.570 -0.115 0.000 2.179 147 I HA -0.238 3.932 4.170 -0.001 0.000 0.242 147 I C 1.908 177.975 176.117 -0.083 0.000 1.088 147 I CA 1.603 62.839 61.300 -0.106 0.000 1.357 147 I CB -0.362 37.556 38.000 -0.138 0.000 1.051 147 I HN 0.234 nan 8.210 nan 0.000 0.409 148 D N 0.306 120.613 120.400 -0.154 0.000 2.123 148 D HA -0.103 4.537 4.640 -0.001 0.000 0.200 148 D C 2.354 178.534 176.300 -0.200 0.000 0.976 148 D CA 0.831 54.734 54.000 -0.161 0.000 0.831 148 D CB -0.196 40.498 40.800 -0.177 0.000 0.974 148 D HN 0.104 nan 8.370 nan 0.000 0.469 149 R N 0.353 120.644 120.500 -0.349 0.000 2.081 149 R HA -0.022 4.318 4.340 -0.001 0.000 0.235 149 R C 2.288 178.499 176.300 -0.149 0.000 1.131 149 R CA 0.912 56.723 56.100 -0.480 0.000 0.960 149 R CB -1.371 28.135 30.300 -1.323 0.000 0.856 149 R HN 0.216 nan 8.270 nan 0.000 0.436 150 T N 1.130 115.738 114.554 0.090 0.000 2.674 150 T HA -0.100 4.250 4.350 -0.001 0.000 0.265 150 T C 1.948 176.740 174.700 0.153 0.000 1.039 150 T CA 1.287 63.558 62.100 0.286 0.000 1.150 150 T CB -0.119 69.042 68.868 0.487 0.000 0.864 150 T HN 0.285 nan 8.240 nan 0.000 0.427 151 R N 0.727 121.273 120.500 0.076 0.000 2.103 151 R HA -0.115 4.225 4.340 -0.001 0.000 0.242 151 R C 2.586 178.894 176.300 0.014 0.000 1.142 151 R CA 1.517 57.642 56.100 0.042 0.000 0.960 151 R CB -0.234 30.068 30.300 0.004 0.000 0.858 151 R HN 0.544 nan 8.270 nan 0.000 0.439 152 E N 0.847 121.028 120.200 -0.031 0.000 2.017 152 E HA -0.180 4.169 4.350 -0.001 0.000 0.193 152 E C 1.962 178.537 176.600 -0.042 0.000 0.997 152 E CA 1.124 57.492 56.400 -0.054 0.000 0.804 152 E CB 0.009 29.644 29.700 -0.108 0.000 0.757 152 E HN 0.260 nan 8.360 nan 0.000 0.448 153 L N 0.285 121.468 121.223 -0.068 0.000 2.217 153 L HA -0.064 4.275 4.340 -0.001 0.000 0.211 153 L C 2.288 179.203 176.870 0.076 0.000 1.107 153 L CA 0.474 55.264 54.840 -0.084 0.000 0.783 153 L CB -0.116 41.702 42.059 -0.403 0.000 0.919 153 L HN -0.020 nan 8.230 nan 0.000 0.442 154 R N 0.798 121.368 120.500 0.117 0.000 2.310 154 R HA 0.051 4.390 4.340 -0.001 0.000 0.202 154 R C 0.205 176.562 176.300 0.095 0.000 0.933 154 R CA -0.058 56.127 56.100 0.142 0.000 1.054 154 R CB -0.300 30.107 30.300 0.177 0.000 0.985 154 R HN 0.248 nan 8.270 nan 0.000 0.489 155 K N 0.672 121.109 120.400 0.062 0.000 3.148 155 K HA -0.168 4.151 4.320 -0.001 0.000 0.267 155 K C 0.155 176.782 176.600 0.046 0.000 0.996 155 K CA 0.465 56.778 56.287 0.043 0.000 0.737 155 K CB -1.171 31.355 32.500 0.042 0.000 1.308 155 K HN 0.077 nan 8.250 nan 0.000 0.470 164 E N 1.659 121.858 120.200 -0.002 0.000 2.452 164 E HA 0.114 4.464 4.350 -0.001 0.000 0.261 164 E C -0.012 176.600 176.600 0.020 0.000 0.987 164 E CA -0.189 56.222 56.400 0.019 0.000 0.926 164 E CB 0.513 30.244 29.700 0.052 0.000 0.934 164 E HN 0.352 nan 8.360 nan 0.000 0.452 165 L N 4.011 125.250 121.223 0.028 0.000 2.490 165 L HA -0.070 4.269 4.340 -0.001 0.000 0.274 165 L C 1.339 178.224 176.870 0.025 0.000 1.201 165 L CA -0.091 54.760 54.840 0.018 0.000 0.869 165 L CB 0.583 42.655 42.059 0.021 0.000 1.123 165 L HN 0.502 nan 8.230 nan 0.000 0.484 166 V N 2.330 122.242 119.914 -0.003 0.000 3.444 166 V HA -0.144 3.976 4.120 -0.001 0.000 0.271 166 V C 1.854 177.929 176.094 -0.032 0.000 1.188 166 V CA 1.903 64.197 62.300 -0.010 0.000 1.168 166 V CB -0.473 31.347 31.823 -0.004 0.000 0.810 166 V HN 1.117 nan 8.190 nan 0.000 0.500 167 T N -3.767 110.750 114.554 -0.062 0.000 3.034 167 T HA -0.053 4.296 4.350 -0.001 0.000 0.248 167 T C 1.726 176.448 174.700 0.037 0.000 1.040 167 T CA 0.923 62.963 62.100 -0.100 0.000 1.107 167 T CB -0.445 68.116 68.868 -0.512 0.000 0.932 167 T HN 0.498 nan 8.240 nan 0.000 0.474 168 Y N 1.718 121.953 120.300 -0.107 0.000 2.286 168 Y HA 0.242 4.791 4.550 -0.001 0.000 0.293 168 Y C 2.848 178.639 175.900 -0.181 0.000 1.124 168 Y CA 0.744 58.748 58.100 -0.160 0.000 1.178 168 Y CB 0.019 38.411 38.460 -0.113 0.000 1.010 168 Y HN 0.006 nan 8.280 nan 0.000 0.536 169 R N 0.260 120.677 120.500 -0.139 0.000 2.073 169 R HA -0.171 4.168 4.340 -0.001 0.000 0.234 169 R C 2.404 178.546 176.300 -0.265 0.000 1.134 169 R CA 1.509 57.490 56.100 -0.198 0.000 0.952 169 R CB -0.087 30.174 30.300 -0.065 0.000 0.850 169 R HN 0.230 nan 8.270 nan 0.000 0.433 170 R N 0.687 121.087 120.500 -0.166 0.000 2.143 170 R HA -0.249 4.090 4.340 -0.001 0.000 0.239 170 R C 2.400 178.470 176.300 -0.383 0.000 1.126 170 R CA 1.885 57.914 56.100 -0.118 0.000 0.927 170 R CB -1.334 29.054 30.300 0.147 0.000 0.860 170 R HN 0.358 nan 8.270 nan 0.000 0.433 171 L N 0.807 121.561 121.223 -0.780 0.000 2.021 171 L HA -0.256 4.083 4.340 -0.001 0.000 0.215 171 L C 2.913 179.306 176.870 -0.795 0.000 1.074 171 L CA 1.660 55.738 54.840 -1.271 0.000 0.760 171 L CB -0.251 40.911 42.059 -1.496 0.000 0.889 171 L HN 0.223 nan 8.230 nan 0.000 0.433 172 R N -0.911 119.122 120.500 -0.777 0.000 2.152 172 R HA -0.146 4.194 4.340 -0.001 0.000 0.232 172 R C 2.147 178.238 176.300 -0.348 0.000 1.117 172 R CA 0.940 56.694 56.100 -0.578 0.000 0.981 172 R CB 0.056 29.983 30.300 -0.623 0.000 0.870 172 R HN 0.298 nan 8.270 nan 0.000 0.451 173 R N -0.520 119.794 120.500 -0.310 0.000 2.173 173 R HA 0.044 4.383 4.340 -0.001 0.000 0.208 173 R C 2.100 178.305 176.300 -0.160 0.000 1.035 173 R CA 0.493 56.478 56.100 -0.191 0.000 1.004 173 R CB -0.349 29.869 30.300 -0.137 0.000 0.917 173 R HN 0.105 nan 8.270 nan 0.000 0.462 174 V N 1.659 121.453 119.914 -0.200 0.000 2.307 174 V HA -0.191 3.929 4.120 -0.001 0.000 0.245 174 V C 2.464 178.469 176.094 -0.148 0.000 1.045 174 V CA 1.502 63.720 62.300 -0.135 0.000 1.024 174 V CB -0.547 31.218 31.823 -0.096 0.000 0.651 174 V HN 0.156 nan 8.190 nan 0.000 0.449 175 L N 0.453 121.551 121.223 -0.209 0.000 2.083 175 L HA -0.156 4.184 4.340 -0.001 0.000 0.209 175 L C 2.691 179.477 176.870 -0.139 0.000 1.083 175 L CA 1.540 56.277 54.840 -0.172 0.000 0.752 175 L CB -0.887 41.057 42.059 -0.192 0.000 0.899 175 L HN 0.381 nan 8.230 nan 0.000 0.433 176 A N -0.944 121.793 122.820 -0.138 0.000 2.125 176 A HA -0.222 4.098 4.320 -0.001 0.000 0.219 176 A C 1.623 179.155 177.584 -0.087 0.000 1.156 176 A CA 1.739 53.712 52.037 -0.106 0.000 0.671 176 A CB -0.336 18.602 19.000 -0.104 0.000 0.794 176 A HN 0.345 nan 8.150 nan 0.000 0.459 177 D N -1.157 119.189 120.400 -0.089 0.000 2.501 177 D HA 0.311 4.950 4.640 -0.001 0.000 0.226 177 D C -0.390 175.859 176.300 -0.086 0.000 1.198 177 D CA 0.018 53.974 54.000 -0.073 0.000 0.830 177 D CB -0.079 40.687 40.800 -0.056 0.000 1.014 177 D HN 0.332 nan 8.370 nan 0.000 0.496 178 M N 1.015 120.549 119.600 -0.111 0.000 2.053 178 M HA 0.289 4.768 4.480 -0.001 0.000 0.297 178 M C -1.859 174.347 176.300 -0.156 0.000 0.921 178 M CA -1.664 53.545 55.300 -0.151 0.000 0.918 178 M CB 2.783 35.266 32.600 -0.196 0.000 1.499 178 M HN -0.261 nan 8.290 nan 0.000 0.422 179 P HA 0.011 nan 4.420 nan 0.000 0.236 179 P C -0.502 176.733 177.300 -0.107 0.000 1.177 179 P CA 0.814 63.856 63.100 -0.096 0.000 0.773 179 P CB 0.390 32.055 31.700 -0.059 0.000 0.878 180 E N -0.306 119.770 120.200 -0.207 0.000 2.171 180 E HA 0.147 4.496 4.350 -0.001 0.000 0.271 180 E C 0.714 177.120 176.600 -0.323 0.000 0.916 180 E CA -0.513 55.745 56.400 -0.236 0.000 0.774 180 E CB 1.465 30.979 29.700 -0.310 0.000 1.128 180 E HN -0.237 nan 8.360 nan 0.000 0.403 181 Q N 4.230 123.947 119.800 -0.138 0.000 2.077 181 Q HA -0.200 4.139 4.340 -0.001 0.000 0.206 181 Q C 1.602 177.543 176.000 -0.099 0.000 0.989 181 Q CA 2.292 58.042 55.803 -0.088 0.000 0.853 181 Q CB -0.123 28.613 28.738 -0.004 0.000 0.907 181 Q HN 0.866 nan 8.270 nan 0.000 0.418 182 W N 0.178 121.471 121.300 -0.012 0.000 2.350 182 W HA -0.178 4.480 4.660 -0.002 0.000 0.289 182 W C 1.319 177.868 176.519 0.050 0.000 1.215 182 W CA 1.323 58.664 57.345 -0.007 0.000 1.236 182 W CB -0.622 28.838 29.460 0.001 0.000 1.130 182 W HN 0.364 nan 8.180 nan 0.000 0.541 183 E N 0.901 120.575 120.200 -0.877 0.000 2.112 183 E HA -0.123 4.226 4.350 -0.001 0.000 0.190 183 E C 2.439 178.898 176.600 -0.235 0.000 0.979 183 E CA 0.868 56.808 56.400 -0.767 0.000 0.814 183 E CB -0.090 28.910 29.700 -1.167 0.000 0.762 183 E HN 0.197 nan 8.360 nan 0.000 0.460 184 R N 0.662 121.036 120.500 -0.210 0.000 2.096 184 R HA -0.123 4.216 4.340 -0.001 0.000 0.235 184 R C 1.837 178.155 176.300 0.030 0.000 1.127 184 R CA 1.441 57.489 56.100 -0.087 0.000 0.968 184 R CB -0.194 30.047 30.300 -0.099 0.000 0.861 184 R HN 0.212 nan 8.270 nan 0.000 0.440 185 D N 0.892 121.331 120.400 0.065 0.000 2.116 185 D HA -0.190 4.449 4.640 -0.001 0.000 0.193 185 D C 1.890 178.452 176.300 0.435 0.000 0.998 185 D CA 1.162 55.275 54.000 0.188 0.000 0.836 185 D CB -0.187 40.617 40.800 0.007 0.000 0.951 185 D HN 0.105 nan 8.370 nan 0.000 0.449 186 I N 1.091 121.904 120.570 0.405 0.000 2.226 186 I HA -0.213 3.956 4.170 -0.001 0.000 0.245 186 I C 2.486 178.749 176.117 0.244 0.000 1.100 186 I CA 0.858 62.369 61.300 0.353 0.000 1.374 186 I CB -1.370 36.823 38.000 0.321 0.000 1.057 186 I HN -0.094 nan 8.210 nan 0.000 0.413 187 A N 0.840 123.782 122.820 0.203 0.000 1.858 187 A HA -0.139 4.181 4.320 -0.001 0.000 0.216 187 A C 2.555 180.316 177.584 0.294 0.000 1.190 187 A CA 1.892 54.077 52.037 0.245 0.000 0.617 187 A CB -1.065 18.017 19.000 0.136 0.000 0.827 187 A HN 0.223 nan 8.150 nan 0.000 0.443 188 V N 0.361 120.387 119.914 0.187 0.000 2.282 188 V HA -0.285 3.834 4.120 -0.001 0.000 0.249 188 V C 2.502 178.721 176.094 0.207 0.000 1.057 188 V CA 2.032 64.438 62.300 0.177 0.000 1.032 188 V CB -0.808 31.089 31.823 0.124 0.000 0.645 188 V HN 0.628 nan 8.190 nan 0.000 0.447 189 L N -0.216 121.131 121.223 0.208 0.000 2.017 189 L HA -0.150 4.190 4.340 -0.001 0.000 0.208 189 L C 2.460 179.364 176.870 0.056 0.000 1.073 189 L CA 2.050 56.956 54.840 0.108 0.000 0.745 189 L CB -0.328 41.749 42.059 0.029 0.000 0.894 189 L HN 0.227 nan 8.230 nan 0.000 0.432 190 V N -0.969 119.007 119.914 0.105 0.000 2.307 190 V HA -0.316 3.803 4.120 -0.001 0.000 0.245 190 V C 2.320 178.440 176.094 0.043 0.000 1.045 190 V CA 1.868 64.195 62.300 0.045 0.000 1.024 190 V CB -0.670 31.185 31.823 0.054 0.000 0.651 190 V HN 0.582 nan 8.190 nan 0.000 0.449 191 W N 0.812 122.126 121.300 0.024 0.000 2.318 191 W HA -0.188 4.472 4.660 -0.001 0.000 0.313 191 W C 2.378 178.907 176.519 0.017 0.000 1.221 191 W CA 2.097 59.498 57.345 0.093 0.000 1.266 191 W CB -0.811 28.737 29.460 0.145 0.000 1.150 191 W HN 0.403 nan 8.180 nan 0.000 0.496 192 G N -0.153 108.759 108.800 0.187 0.000 2.418 192 G HA2 -0.188 3.772 3.960 -0.001 0.000 0.217 192 G HA3 -0.188 3.772 3.960 -0.001 0.000 0.217 192 G C 1.681 176.476 174.900 -0.176 0.000 1.158 192 G CA 1.609 46.688 45.100 -0.035 0.000 0.771 192 G HN 0.295 nan 8.290 nan 0.000 0.545 193 A N 0.168 122.897 122.820 -0.152 0.000 1.883 193 A HA 0.022 4.341 4.320 -0.001 0.000 0.217 193 A C 2.621 180.077 177.584 -0.214 0.000 1.186 193 A CA 1.974 53.914 52.037 -0.161 0.000 0.624 193 A CB -0.740 18.189 19.000 -0.118 0.000 0.822 193 A HN 0.266 nan 8.150 nan 0.000 0.444 194 V N -0.188 119.542 119.914 -0.307 0.000 2.295 194 V HA -0.243 3.876 4.120 -0.001 0.000 0.246 194 V C 3.069 178.737 176.094 -0.710 0.000 1.049 194 V CA 1.922 63.926 62.300 -0.492 0.000 1.024 194 V CB -1.250 30.197 31.823 -0.628 0.000 0.648 194 V HN 0.628 nan 8.190 nan 0.000 0.447 195 A N -0.653 121.697 122.820 -0.785 0.000 1.986 195 A HA -0.226 4.094 4.320 -0.001 0.000 0.220 195 A C 2.137 179.577 177.584 -0.240 0.000 1.171 195 A CA 1.795 53.486 52.037 -0.577 0.000 0.640 195 A CB -0.338 18.627 19.000 -0.059 0.000 0.811 195 A HN 0.551 nan 8.150 nan 0.000 0.451 196 E N -0.965 119.131 120.200 -0.173 0.000 2.442 196 E HA -0.041 4.308 4.350 -0.001 0.000 0.195 196 E C 1.776 178.372 176.600 -0.006 0.000 1.030 196 E CA 1.323 57.712 56.400 -0.018 0.000 0.869 196 E CB -0.043 29.668 29.700 0.018 0.000 0.857 196 E HN 0.837 nan 8.360 nan 0.000 0.505 197 T N -2.957 111.537 114.554 -0.099 0.000 3.001 197 T HA 0.101 4.450 4.350 -0.001 0.000 0.251 197 T C 1.099 175.730 174.700 -0.114 0.000 1.040 197 T CA -0.262 61.795 62.100 -0.071 0.000 0.985 197 T CB -0.203 68.625 68.868 -0.067 0.000 1.011 197 T HN -0.067 nan 8.240 nan 0.000 0.509 198 C N 3.568 122.733 119.300 -0.224 0.000 2.184 198 C HA 0.556 5.016 4.460 -0.001 0.000 0.328 198 C C 0.560 175.409 174.990 -0.234 0.000 1.081 198 C CA -1.729 57.088 59.018 -0.335 0.000 1.533 198 C CB -1.612 25.747 27.740 -0.636 0.000 1.905 198 C HN 0.563 nan 8.230 nan 0.000 0.439 199 I N 3.431 123.937 120.570 -0.106 0.000 2.587 199 I HA 0.012 4.181 4.170 -0.001 0.000 0.284 199 I C 0.812 176.944 176.117 0.026 0.000 1.134 199 I CA 0.426 61.721 61.300 -0.009 0.000 1.410 199 I CB 0.084 38.130 38.000 0.077 0.000 1.392 199 I HN 0.614 nan 8.210 nan 0.000 0.545 200 N N 5.191 123.901 118.700 0.016 0.000 2.440 200 N HA -0.002 4.738 4.740 -0.001 0.000 0.265 200 N C 0.927 176.429 175.510 -0.012 0.000 1.239 200 N CA 0.360 53.435 53.050 0.041 0.000 0.909 200 N CB 1.378 39.912 38.487 0.077 0.000 1.066 200 N HN 0.789 nan 8.380 nan 0.000 0.474 201 A N 5.259 128.070 122.820 -0.015 0.000 1.948 201 A HA -0.177 4.142 4.320 -0.001 0.000 0.220 201 A C 2.262 179.528 177.584 -0.531 0.000 1.177 201 A CA 1.229 53.040 52.037 -0.376 0.000 0.636 201 A CB -0.432 18.424 19.000 -0.240 0.000 0.815 201 A HN 0.793 nan 8.150 nan 0.000 0.449 202 L N -1.333 119.724 121.223 -0.276 0.000 2.083 202 L HA -0.161 4.178 4.340 -0.001 0.000 0.209 202 L C 2.545 179.194 176.870 -0.369 0.000 1.083 202 L CA 1.078 55.720 54.840 -0.331 0.000 0.752 202 L CB -0.613 41.298 42.059 -0.246 0.000 0.899 202 L HN 0.470 nan 8.230 nan 0.000 0.433 203 L N 0.420 121.526 121.223 -0.195 0.000 1.994 203 L HA -0.173 4.166 4.340 -0.001 0.000 0.208 203 L C 2.633 179.402 176.870 -0.168 0.000 1.071 203 L CA 2.152 56.928 54.840 -0.106 0.000 0.745 203 L CB -0.634 41.397 42.059 -0.047 0.000 0.892 203 L HN 0.140 nan 8.230 nan 0.000 0.431 204 A N -0.798 121.867 122.820 -0.259 0.000 1.897 204 A HA -0.087 4.232 4.320 -0.001 0.000 0.215 204 A C 2.236 179.626 177.584 -0.323 0.000 1.181 204 A CA 1.668 53.548 52.037 -0.262 0.000 0.620 204 A CB -0.810 17.992 19.000 -0.330 0.000 0.821 204 A HN 0.498 nan 8.150 nan 0.000 0.443 205 L N -0.678 120.248 121.223 -0.495 0.000 2.017 205 L HA -0.182 4.158 4.340 -0.001 0.000 0.208 205 L C 2.575 179.264 176.870 -0.301 0.000 1.073 205 L CA 1.167 55.761 54.840 -0.411 0.000 0.745 205 L CB -0.612 41.148 42.059 -0.498 0.000 0.894 205 L HN 0.355 nan 8.230 nan 0.000 0.432 206 L N -0.366 120.671 121.223 -0.309 0.000 2.083 206 L HA -0.201 4.139 4.340 -0.001 0.000 0.209 206 L C 2.890 179.677 176.870 -0.140 0.000 1.083 206 L CA 1.120 55.815 54.840 -0.242 0.000 0.752 206 L CB -0.718 41.212 42.059 -0.216 0.000 0.899 206 L HN 0.247 nan 8.230 nan 0.000 0.433 207 A N 1.036 123.794 122.820 -0.103 0.000 1.908 207 A HA -0.227 4.092 4.320 -0.001 0.000 0.218 207 A C 2.267 179.815 177.584 -0.061 0.000 1.181 207 A CA 2.029 54.037 52.037 -0.048 0.000 0.627 207 A CB -0.535 18.450 19.000 -0.025 0.000 0.818 207 A HN 0.592 nan 8.150 nan 0.000 0.445 208 R N -0.275 120.174 120.500 -0.085 0.000 2.334 208 R HA 0.171 4.511 4.340 -0.001 0.000 0.216 208 R C -0.625 175.621 176.300 -0.089 0.000 0.905 208 R CA 0.376 56.434 56.100 -0.069 0.000 1.064 208 R CB -0.483 29.788 30.300 -0.049 0.000 1.046 208 R HN 0.323 nan 8.270 nan 0.000 0.508 209 D N 0.911 121.237 120.400 -0.122 0.000 2.336 209 D HA 0.188 4.827 4.640 -0.001 0.000 0.249 209 D C 0.500 176.722 176.300 -0.130 0.000 1.213 209 D CA -0.031 53.887 54.000 -0.138 0.000 0.870 209 D CB 1.437 42.125 40.800 -0.187 0.000 1.076 209 D HN 0.340 nan 8.370 nan 0.000 0.483 210 A N 2.943 125.697 122.820 -0.109 0.000 2.278 210 A HA 0.025 4.344 4.320 -0.001 0.000 0.212 210 A C 1.756 179.269 177.584 -0.118 0.000 1.213 210 A CA 0.722 52.696 52.037 -0.106 0.000 0.840 210 A CB -0.337 18.615 19.000 -0.081 0.000 0.866 210 A HN 0.636 nan 8.150 nan 0.000 0.489 211 T N -2.012 112.463 114.554 -0.131 0.000 3.015 211 T HA 0.306 4.655 4.350 -0.001 0.000 0.250 211 T C 0.869 175.470 174.700 -0.165 0.000 1.057 211 T CA 0.380 62.403 62.100 -0.130 0.000 1.066 211 T CB -0.598 68.207 68.868 -0.106 0.000 0.959 211 T HN 0.497 nan 8.240 nan 0.000 0.488 212 I N -1.014 119.432 120.570 -0.206 0.000 3.078 212 I HA 0.493 4.662 4.170 -0.001 0.000 0.318 212 I C -0.151 175.741 176.117 -0.376 0.000 1.016 212 I CA -1.457 59.678 61.300 -0.277 0.000 1.130 212 I CB 0.614 38.437 38.000 -0.294 0.000 1.397 212 I HN -0.152 nan 8.210 nan 0.000 0.570 213 Q N 2.474 121.928 119.800 -0.578 0.000 2.398 213 Q HA -0.015 4.324 4.340 -0.001 0.000 0.329 213 Q C -1.652 174.018 176.000 -0.550 0.000 1.079 213 Q CA -0.685 54.688 55.803 -0.718 0.000 1.041 213 Q CB 0.335 28.282 28.738 -1.319 0.000 1.084 213 Q HN 0.478 nan 8.270 nan 0.000 0.386 214 P HA -0.173 nan 4.420 nan 0.000 0.222 214 P C 1.149 178.295 177.300 -0.257 0.000 1.147 214 P CA 1.337 64.270 63.100 -0.278 0.000 0.790 214 P CB 0.009 31.571 31.700 -0.229 0.000 0.780 215 M N -2.993 116.388 119.600 -0.365 0.000 2.558 215 M HA 0.018 4.498 4.480 -0.001 0.000 0.255 215 M C 1.281 177.572 176.300 -0.015 0.000 1.113 215 M CA 1.481 56.594 55.300 -0.312 0.000 1.097 215 M CB -1.635 30.468 32.600 -0.827 0.000 1.426 215 M HN -0.059 nan 8.290 nan 0.000 0.488 216 H N 1.810 120.692 119.070 -0.313 0.000 2.372 216 H HA 0.090 4.646 4.556 -0.001 0.000 0.301 216 H C 2.582 177.840 175.328 -0.117 0.000 1.065 216 H CA 1.998 57.843 56.048 -0.338 0.000 1.364 216 H CB -0.569 28.586 29.762 -1.012 0.000 1.406 216 H HN 0.610 nan 8.280 nan 0.000 0.521 217 S N 0.391 116.066 115.700 -0.042 0.000 2.428 217 S HA -0.070 4.399 4.470 -0.001 0.000 0.230 217 S C 2.122 176.727 174.600 0.009 0.000 1.014 217 S CA 0.786 58.966 58.200 -0.034 0.000 0.957 217 S CB -0.428 62.716 63.200 -0.093 0.000 0.784 217 S HN 0.221 nan 8.310 nan 0.000 0.499 218 L N 1.549 122.775 121.223 0.005 0.000 2.023 218 L HA 0.258 4.598 4.340 -0.001 0.000 0.205 218 L C 2.220 179.142 176.870 0.087 0.000 1.073 218 L CA 1.442 56.300 54.840 0.030 0.000 0.745 218 L CB -0.665 41.397 42.059 0.005 0.000 0.900 218 L HN 0.290 nan 8.230 nan 0.000 0.435 219 I N -0.316 120.325 120.570 0.119 0.000 2.208 219 I HA -0.350 3.820 4.170 -0.001 0.000 0.245 219 I C 2.370 178.587 176.117 0.168 0.000 1.097 219 I CA 1.975 63.351 61.300 0.127 0.000 1.363 219 I CB -0.547 37.530 38.000 0.129 0.000 1.051 219 I HN 0.541 nan 8.210 nan 0.000 0.413 220 T N -3.329 111.355 114.554 0.217 0.000 2.857 220 T HA -0.109 4.241 4.350 -0.001 0.000 0.266 220 T C 1.829 176.615 174.700 0.143 0.000 1.048 220 T CA 1.519 63.760 62.100 0.235 0.000 1.139 220 T CB -0.766 68.230 68.868 0.214 0.000 0.874 220 T HN 0.189 nan 8.240 nan 0.000 0.455 221 T N 2.526 117.137 114.554 0.096 0.000 2.684 221 T HA 0.056 4.405 4.350 -0.001 0.000 0.267 221 T C 1.880 176.638 174.700 0.096 0.000 1.036 221 T CA 1.302 63.444 62.100 0.071 0.000 1.148 221 T CB -0.558 68.336 68.868 0.045 0.000 0.863 221 T HN 0.283 nan 8.240 nan 0.000 0.436 222 L N -0.328 120.968 121.223 0.121 0.000 2.046 222 L HA -0.115 4.224 4.340 -0.001 0.000 0.208 222 L C 2.508 179.477 176.870 0.164 0.000 1.077 222 L CA 1.596 56.522 54.840 0.143 0.000 0.747 222 L CB -0.545 41.621 42.059 0.179 0.000 0.896 222 L HN 0.438 nan 8.230 nan 0.000 0.432 223 H N -0.508 118.568 119.070 0.012 0.000 2.357 223 H HA -0.209 4.347 4.556 -0.000 0.000 0.301 223 H C 2.232 177.503 175.328 -0.096 0.000 1.082 223 H CA 1.220 57.168 56.048 -0.167 0.000 1.342 223 H CB 0.291 29.996 29.762 -0.095 0.000 1.389 223 H HN 0.127 nan 8.280 nan 0.000 0.511 224 L N 1.212 122.507 121.223 0.121 0.000 2.042 224 L HA -0.163 4.177 4.340 -0.001 0.000 0.210 224 L C 2.547 179.453 176.870 0.060 0.000 1.076 224 L CA 1.672 56.543 54.840 0.052 0.000 0.749 224 L CB -0.638 41.444 42.059 0.038 0.000 0.893 224 L HN 0.169 nan 8.230 nan 0.000 0.432 225 R N -0.590 119.954 120.500 0.073 0.000 2.083 225 R HA -0.186 4.153 4.340 -0.001 0.000 0.237 225 R C 1.933 178.267 176.300 0.058 0.000 1.137 225 R CA 2.034 58.173 56.100 0.065 0.000 0.951 225 R CB -0.302 30.038 30.300 0.067 0.000 0.851 225 R HN 0.408 nan 8.270 nan 0.000 0.434 226 D N -0.143 120.298 120.400 0.068 0.000 2.117 226 D HA -0.166 4.474 4.640 -0.001 0.000 0.198 226 D C 1.751 177.883 176.300 -0.281 0.000 0.982 226 D CA 1.294 55.285 54.000 -0.015 0.000 0.828 226 D CB -0.233 40.667 40.800 0.166 0.000 0.967 226 D HN 0.281 nan 8.370 nan 0.000 0.464 227 E N 0.177 120.304 120.200 -0.122 0.000 2.153 227 E HA -0.115 4.235 4.350 -0.001 0.000 0.194 227 E C 1.748 178.375 176.600 0.044 0.000 0.988 227 E CA 1.240 57.611 56.400 -0.049 0.000 0.811 227 E CB -0.223 29.516 29.700 0.066 0.000 0.746 227 E HN 0.106 nan 8.360 nan 0.000 0.466 228 T N 0.090 114.669 114.554 0.042 0.000 2.684 228 T HA -0.207 4.143 4.350 -0.001 0.000 0.267 228 T C 1.837 176.597 174.700 0.099 0.000 1.036 228 T CA 1.719 63.860 62.100 0.069 0.000 1.148 228 T CB -0.558 68.346 68.868 0.060 0.000 0.863 228 T HN 0.369 nan 8.240 nan 0.000 0.436 229 A N 1.071 123.958 122.820 0.110 0.000 1.898 229 A HA -0.138 4.182 4.320 -0.001 0.000 0.216 229 A C 1.939 179.684 177.584 0.269 0.000 1.181 229 A CA 1.511 53.651 52.037 0.171 0.000 0.620 229 A CB -0.970 18.150 19.000 0.199 0.000 0.819 229 A HN 0.718 nan 8.150 nan 0.000 0.442 230 H N -0.968 118.200 119.070 0.164 0.000 2.390 230 H HA -0.138 4.417 4.556 -0.001 0.000 0.298 230 H C 2.396 177.825 175.328 0.169 0.000 1.106 230 H CA 0.445 56.611 56.048 0.196 0.000 1.297 230 H CB -0.067 29.870 29.762 0.291 0.000 1.375 230 H HN 0.557 nan 8.280 nan 0.000 0.509 231 G N 0.160 109.109 108.800 0.249 0.000 2.421 231 G HA2 -0.264 3.695 3.960 -0.001 0.000 0.216 231 G HA3 -0.264 3.695 3.960 -0.001 0.000 0.216 231 G C 1.880 176.842 174.900 0.102 0.000 1.171 231 G CA 0.934 46.117 45.100 0.138 0.000 0.775 231 G HN 0.285 nan 8.290 nan 0.000 0.543 232 S N 0.605 116.366 115.700 0.101 0.000 2.356 232 S HA -0.076 4.393 4.470 -0.001 0.000 0.223 232 S C 2.283 176.928 174.600 0.075 0.000 1.032 232 S CA 1.024 59.267 58.200 0.073 0.000 1.005 232 S CB -0.255 62.987 63.200 0.070 0.000 0.867 232 S HN 0.373 nan 8.310 nan 0.000 0.449 233 I N 1.057 121.688 120.570 0.103 0.000 2.127 233 I HA -0.181 3.989 4.170 -0.001 0.000 0.241 233 I C 2.245 178.415 176.117 0.088 0.000 1.075 233 I CA 1.033 62.382 61.300 0.082 0.000 1.334 233 I CB -0.480 37.562 38.000 0.071 0.000 1.040 233 I HN 0.139 nan 8.210 nan 0.000 0.405 234 V N 0.318 120.309 119.914 0.128 0.000 2.343 234 V HA -0.249 3.870 4.120 -0.001 0.000 0.247 234 V C 2.417 178.535 176.094 0.041 0.000 1.051 234 V CA 1.591 63.956 62.300 0.107 0.000 1.036 234 V CB -0.333 31.549 31.823 0.098 0.000 0.654 234 V HN 0.246 nan 8.190 nan 0.000 0.451 235 V N -0.267 119.665 119.914 0.029 0.000 2.287 235 V HA -0.233 3.886 4.120 -0.001 0.000 0.248 235 V C 2.604 178.700 176.094 0.004 0.000 1.053 235 V CA 1.950 64.251 62.300 0.001 0.000 1.027 235 V CB -0.649 31.172 31.823 -0.003 0.000 0.646 235 V HN 0.552 nan 8.190 nan 0.000 0.447 236 E N 0.202 120.413 120.200 0.018 0.000 2.023 236 E HA -0.189 4.160 4.350 -0.001 0.000 0.196 236 E C 2.330 178.941 176.600 0.018 0.000 1.003 236 E CA 1.594 58.005 56.400 0.018 0.000 0.809 236 E CB -0.854 28.860 29.700 0.022 0.000 0.755 236 E HN 0.471 nan 8.360 nan 0.000 0.449 237 V N 1.317 121.246 119.914 0.024 0.000 2.287 237 V HA -0.227 3.893 4.120 -0.001 0.000 0.248 237 V C 2.646 178.741 176.094 0.003 0.000 1.053 237 V CA 1.599 63.912 62.300 0.022 0.000 1.027 237 V CB -0.642 31.207 31.823 0.044 0.000 0.646 237 V HN 0.053 nan 8.190 nan 0.000 0.447 238 V N 0.077 119.984 119.914 -0.011 0.000 2.343 238 V HA -0.247 3.872 4.120 -0.001 0.000 0.247 238 V C 2.602 178.697 176.094 0.002 0.000 1.051 238 V CA 2.204 64.482 62.300 -0.037 0.000 1.036 238 V CB -0.885 30.901 31.823 -0.061 0.000 0.654 238 V HN 0.498 nan 8.190 nan 0.000 0.451 239 R N 0.211 120.713 120.500 0.005 0.000 2.096 239 R HA -0.210 4.130 4.340 -0.001 0.000 0.240 239 R C 2.264 178.612 176.300 0.079 0.000 1.139 239 R CA 1.991 58.113 56.100 0.037 0.000 0.952 239 R CB -0.206 30.105 30.300 0.019 0.000 0.854 239 R HN 0.530 nan 8.270 nan 0.000 0.436 240 E N 0.749 120.978 120.200 0.049 0.000 2.072 240 E HA -0.145 4.204 4.350 -0.001 0.000 0.191 240 E C 2.222 178.851 176.600 0.048 0.000 0.985 240 E CA 0.924 57.351 56.400 0.046 0.000 0.801 240 E CB -0.298 29.421 29.700 0.032 0.000 0.750 240 E HN 0.416 nan 8.360 nan 0.000 0.452 241 L N -0.065 121.177 121.223 0.032 0.000 2.083 241 L HA -0.181 4.158 4.340 -0.001 0.000 0.209 241 L C 2.611 179.503 176.870 0.036 0.000 1.083 241 L CA 1.262 56.107 54.840 0.008 0.000 0.752 241 L CB -0.558 41.430 42.059 -0.119 0.000 0.899 241 L HN 0.126 nan 8.230 nan 0.000 0.433 242 Y N 0.975 121.241 120.300 -0.058 0.000 2.163 242 Y HA -0.202 4.347 4.550 -0.001 0.000 0.288 242 Y C 2.570 178.464 175.900 -0.010 0.000 1.136 242 Y CA 1.213 59.293 58.100 -0.035 0.000 1.147 242 Y CB -0.261 38.179 38.460 -0.034 0.000 0.987 242 Y HN 0.077 nan 8.280 nan 0.000 0.509 243 A N 0.731 123.597 122.820 0.078 0.000 1.997 243 A HA -0.238 4.081 4.320 -0.001 0.000 0.221 243 A C 2.211 179.751 177.584 -0.073 0.000 1.172 243 A CA 2.115 54.147 52.037 -0.009 0.000 0.645 243 A CB -0.526 18.506 19.000 0.054 0.000 0.813 243 A HN 0.568 nan 8.150 nan 0.000 0.454 244 R N -1.842 118.630 120.500 -0.046 0.000 2.308 244 R HA 0.278 4.618 4.340 -0.001 0.000 0.202 244 R C 0.010 176.281 176.300 -0.047 0.000 0.898 244 R CA -0.214 55.866 56.100 -0.033 0.000 1.046 244 R CB -0.022 30.284 30.300 0.010 0.000 1.026 244 R HN 0.485 nan 8.270 nan 0.000 0.512 245 M N 2.964 122.512 119.600 -0.087 0.000 2.252 245 M HA -0.043 4.436 4.480 -0.001 0.000 0.348 245 M C 0.538 176.759 176.300 -0.131 0.000 1.334 245 M CA -0.034 55.219 55.300 -0.079 0.000 1.071 245 M CB 0.392 32.933 32.600 -0.097 0.000 1.763 245 M HN 0.094 nan 8.290 nan 0.000 0.452 246 N N 2.625 121.264 118.700 -0.102 0.000 2.240 246 N HA -0.020 4.719 4.740 -0.001 0.000 0.250 246 N C 0.363 175.791 175.510 -0.136 0.000 1.316 246 N CA 0.115 53.090 53.050 -0.125 0.000 0.894 246 N CB 0.367 38.770 38.487 -0.139 0.000 1.101 246 N HN 0.483 nan 8.380 nan 0.000 0.491 247 E N -1.129 118.995 120.200 -0.126 0.000 2.086 247 E HA -0.144 4.205 4.350 -0.001 0.000 0.190 247 E C 1.808 178.372 176.600 -0.060 0.000 0.975 247 E CA 0.917 57.265 56.400 -0.088 0.000 0.813 247 E CB -0.477 29.185 29.700 -0.063 0.000 0.768 247 E HN 0.820 nan 8.360 nan 0.000 0.457 248 Q N 0.368 120.082 119.800 -0.143 0.000 2.226 248 Q HA -0.157 4.183 4.340 -0.001 0.000 0.204 248 Q C 1.733 177.736 176.000 0.005 0.000 0.975 248 Q CA 1.252 56.971 55.803 -0.140 0.000 0.866 248 Q CB -0.275 28.179 28.738 -0.473 0.000 0.915 248 Q HN 0.288 nan 8.270 nan 0.000 0.440 249 Q N 0.095 119.859 119.800 -0.060 0.000 2.212 249 Q HA 0.063 4.403 4.340 -0.001 0.000 0.199 249 Q C 2.104 178.200 176.000 0.161 0.000 0.950 249 Q CA 0.476 56.378 55.803 0.164 0.000 0.863 249 Q CB 0.244 29.047 28.738 0.108 0.000 0.944 249 Q HN 0.352 nan 8.270 nan 0.000 0.465 250 R N 0.306 120.826 120.500 0.034 0.000 2.075 250 R HA 0.007 4.346 4.340 -0.001 0.000 0.226 250 R C 2.113 178.517 176.300 0.174 0.000 1.114 250 R CA 1.002 57.115 56.100 0.021 0.000 0.972 250 R CB 0.127 30.320 30.300 -0.180 0.000 0.869 250 R HN 0.116 nan 8.270 nan 0.000 0.437 251 R N 0.013 120.593 120.500 0.133 0.000 2.119 251 R HA 0.082 4.422 4.340 -0.001 0.000 0.222 251 R C 2.235 178.636 176.300 0.168 0.000 1.088 251 R CA 0.923 57.108 56.100 0.142 0.000 0.984 251 R CB -0.222 30.143 30.300 0.109 0.000 0.884 251 R HN 0.133 nan 8.270 nan 0.000 0.447 252 A N 1.740 124.692 122.820 0.220 0.000 1.908 252 A HA -0.182 4.138 4.320 -0.001 0.000 0.218 252 A C 2.144 179.843 177.584 0.192 0.000 1.181 252 A CA 1.263 53.444 52.037 0.241 0.000 0.627 252 A CB -0.538 18.699 19.000 0.395 0.000 0.818 252 A HN 0.329 nan 8.150 nan 0.000 0.445 253 L N -0.150 121.198 121.223 0.209 0.000 2.056 253 L HA -0.110 4.229 4.340 -0.001 0.000 0.207 253 L C 2.277 179.214 176.870 0.113 0.000 1.078 253 L CA 1.445 56.388 54.840 0.171 0.000 0.749 253 L CB -0.107 42.089 42.059 0.227 0.000 0.901 253 L HN 0.226 nan 8.230 nan 0.000 0.433 254 V N -0.468 119.524 119.914 0.131 0.000 2.548 254 V HA -0.179 3.940 4.120 -0.001 0.000 0.249 254 V C 2.592 178.722 176.094 0.060 0.000 1.055 254 V CA 1.500 63.849 62.300 0.080 0.000 1.065 254 V CB -0.860 31.024 31.823 0.102 0.000 0.681 254 V HN 0.411 nan 8.190 nan 0.000 0.462 255 R N -0.422 120.126 120.500 0.080 0.000 2.070 255 R HA -0.200 4.140 4.340 -0.001 0.000 0.233 255 R C 2.497 178.830 176.300 0.054 0.000 1.137 255 R CA 1.978 58.118 56.100 0.067 0.000 0.945 255 R CB -0.981 29.369 30.300 0.083 0.000 0.845 255 R HN 0.561 nan 8.270 nan 0.000 0.430 256 C N 0.909 120.252 119.300 0.072 0.000 2.432 256 C HA -0.085 4.374 4.460 -0.001 0.000 0.277 256 C C 2.602 177.578 174.990 -0.022 0.000 1.249 256 C CA 0.372 59.436 59.018 0.076 0.000 1.725 256 C CB -1.101 26.719 27.740 0.132 0.000 2.028 256 C HN 0.438 nan 8.230 nan 0.000 0.477 257 L N 2.703 123.896 121.223 -0.049 0.000 1.976 257 L HA -0.115 4.224 4.340 -0.001 0.000 0.223 257 L C -0.308 176.438 176.870 -0.208 0.000 1.081 257 L CA 3.178 57.937 54.840 -0.134 0.000 0.784 257 L CB -1.859 40.143 42.059 -0.095 0.000 0.896 257 L HN 0.232 nan 8.230 nan 0.000 0.438 258 P HA -0.186 nan 4.420 nan 0.000 0.215 258 P C 2.174 179.381 177.300 -0.154 0.000 1.153 258 P CA 1.843 64.849 63.100 -0.158 0.000 0.853 258 P CB -0.129 31.542 31.700 -0.049 0.000 0.788 259 I N 0.084 120.595 120.570 -0.098 0.000 2.208 259 I HA -0.264 3.905 4.170 -0.001 0.000 0.245 259 I C 2.632 178.593 176.117 -0.259 0.000 1.097 259 I CA 1.759 63.023 61.300 -0.060 0.000 1.363 259 I CB -0.892 37.153 38.000 0.075 0.000 1.051 259 I HN -0.068 nan 8.210 nan 0.000 0.413 260 A N 0.745 123.226 122.820 -0.565 0.000 1.873 260 A HA -0.102 4.217 4.320 -0.001 0.000 0.215 260 A C 2.280 179.554 177.584 -0.517 0.000 1.186 260 A CA 1.232 52.601 52.037 -1.114 0.000 0.616 260 A CB -0.803 17.492 19.000 -1.175 0.000 0.823 260 A HN 0.349 nan 8.150 nan 0.000 0.442 261 L N -0.875 120.081 121.223 -0.445 0.000 2.046 261 L HA -0.200 4.139 4.340 -0.001 0.000 0.208 261 L C 2.610 179.293 176.870 -0.312 0.000 1.077 261 L CA 1.813 56.360 54.840 -0.489 0.000 0.747 261 L CB -0.428 40.967 42.059 -1.108 0.000 0.896 261 L HN 0.483 nan 8.230 nan 0.000 0.432 262 E N 0.263 120.327 120.200 -0.226 0.000 2.110 262 E HA -0.217 4.132 4.350 -0.001 0.000 0.193 262 E C 2.164 178.800 176.600 0.060 0.000 0.988 262 E CA 1.306 57.714 56.400 0.014 0.000 0.804 262 E CB -0.075 29.646 29.700 0.036 0.000 0.745 262 E HN 0.402 nan 8.360 nan 0.000 0.458 263 A N -0.491 122.337 122.820 0.012 0.000 1.972 263 A HA -0.129 4.190 4.320 -0.001 0.000 0.219 263 A C 1.752 179.313 177.584 -0.038 0.000 1.169 263 A CA 1.198 53.252 52.037 0.028 0.000 0.635 263 A CB -0.670 18.396 19.000 0.110 0.000 0.810 263 A HN 0.369 nan 8.150 nan 0.000 0.446 264 F N -0.898 119.065 119.950 0.021 0.000 2.789 264 F HA 0.269 4.795 4.527 -0.001 0.000 0.300 264 F C 2.333 178.284 175.800 0.252 0.000 1.132 264 F CA 0.484 58.544 58.000 0.101 0.000 1.404 264 F CB 0.111 39.127 39.000 0.027 0.000 1.114 264 F HN 0.254 nan 8.300 nan 0.000 0.584 265 A N -0.673 122.384 122.820 0.395 0.000 2.044 265 A HA -0.001 4.318 4.320 -0.001 0.000 0.213 265 A C 1.151 178.875 177.584 0.233 0.000 1.169 265 A CA -0.055 52.219 52.037 0.396 0.000 0.724 265 A CB -0.414 18.776 19.000 0.318 0.000 0.840 265 A HN 0.299 nan 8.150 nan 0.000 0.463 266 E N -0.219 120.074 120.200 0.156 0.000 2.442 266 E HA 0.132 4.481 4.350 -0.001 0.000 0.260 266 E C -0.454 176.203 176.600 0.095 0.000 1.148 266 E CA 0.058 56.518 56.400 0.100 0.000 0.976 266 E CB 0.236 29.975 29.700 0.066 0.000 0.967 266 E HN 0.226 nan 8.360 nan 0.000 0.454 267 Q N 2.303 122.148 119.800 0.075 0.000 2.303 267 Q HA 0.255 4.595 4.340 -0.001 0.000 0.267 267 Q C -2.008 174.023 176.000 0.052 0.000 1.011 267 Q CA -0.478 55.367 55.803 0.071 0.000 0.740 267 Q CB 1.536 30.321 28.738 0.078 0.000 1.250 267 Q HN 0.400 nan 8.270 nan 0.000 0.458 268 D N 4.476 124.902 120.400 0.045 0.000 2.425 268 D HA 0.220 4.860 4.640 -0.001 0.000 0.240 268 D C 0.078 176.400 176.300 0.036 0.000 1.080 268 D CA -0.343 53.677 54.000 0.033 0.000 0.836 268 D CB 1.228 42.042 40.800 0.022 0.000 1.125 268 D HN 0.589 nan 8.370 nan 0.000 0.525 269 L N 1.688 122.933 121.223 0.035 0.000 2.685 269 L HA 0.227 4.566 4.340 -0.001 0.000 0.233 269 L C 1.531 178.415 176.870 0.022 0.000 1.173 269 L CA -0.186 54.678 54.840 0.041 0.000 0.961 269 L CB -1.057 41.032 42.059 0.051 0.000 1.217 269 L HN 0.114 nan 8.230 nan 0.000 0.478 270 S N 1.731 117.439 115.700 0.014 0.000 2.387 270 S HA -0.162 4.308 4.470 -0.001 0.000 0.230 270 S C 2.230 176.831 174.600 0.001 0.000 1.035 270 S CA 1.680 59.881 58.200 0.002 0.000 1.014 270 S CB 0.074 63.275 63.200 0.001 0.000 0.836 270 S HN 0.664 nan 8.310 nan 0.000 0.466 271 A N 1.081 123.908 122.820 0.011 0.000 1.930 271 A HA 0.017 4.336 4.320 -0.001 0.000 0.217 271 A C 1.975 179.573 177.584 0.024 0.000 1.175 271 A CA 1.013 53.057 52.037 0.012 0.000 0.627 271 A CB -0.541 18.468 19.000 0.015 0.000 0.815 271 A HN 0.368 nan 8.150 nan 0.000 0.443 272 L N -0.882 120.369 121.223 0.048 0.000 2.042 272 L HA -0.152 4.187 4.340 -0.001 0.000 0.210 272 L C 2.403 179.256 176.870 -0.029 0.000 1.076 272 L CA 1.656 56.546 54.840 0.083 0.000 0.749 272 L CB -1.083 41.067 42.059 0.152 0.000 0.893 272 L HN 0.458 nan 8.230 nan 0.000 0.432 273 L N -0.810 120.385 121.223 -0.048 0.000 2.046 273 L HA -0.190 4.149 4.340 -0.001 0.000 0.208 273 L C 2.401 179.234 176.870 -0.061 0.000 1.077 273 L CA 1.557 56.349 54.840 -0.080 0.000 0.747 273 L CB -0.492 41.532 42.059 -0.057 0.000 0.896 273 L HN 0.327 nan 8.230 nan 0.000 0.432 274 L N -1.457 119.747 121.223 -0.032 0.000 2.056 274 L HA -0.141 4.199 4.340 -0.001 0.000 0.207 274 L C 2.325 179.187 176.870 -0.013 0.000 1.078 274 L CA 1.440 56.267 54.840 -0.021 0.000 0.749 274 L CB -0.586 41.465 42.059 -0.013 0.000 0.901 274 L HN 0.206 nan 8.230 nan 0.000 0.433 275 E N 0.602 120.800 120.200 -0.003 0.000 2.077 275 E HA -0.195 4.155 4.350 -0.001 0.000 0.193 275 E C 2.350 178.960 176.600 0.016 0.000 0.989 275 E CA 1.564 57.978 56.400 0.024 0.000 0.800 275 E CB -0.428 29.310 29.700 0.064 0.000 0.746 275 E HN 0.596 nan 8.360 nan 0.000 0.452 276 L N 0.753 121.942 121.223 -0.057 0.000 1.994 276 L HA -0.208 4.131 4.340 -0.001 0.000 0.208 276 L C 2.139 178.978 176.870 -0.052 0.000 1.071 276 L CA 1.347 56.124 54.840 -0.105 0.000 0.745 276 L CB -0.489 41.405 42.059 -0.274 0.000 0.892 276 L HN 0.148 nan 8.230 nan 0.000 0.431 277 N N -0.295 118.373 118.700 -0.052 0.000 2.120 277 N HA -0.186 4.553 4.740 -0.001 0.000 0.188 277 N C 1.889 177.393 175.510 -0.009 0.000 1.024 277 N CA 1.095 54.126 53.050 -0.031 0.000 0.852 277 N CB -0.191 38.278 38.487 -0.031 0.000 1.003 277 N HN 0.325 nan 8.380 nan 0.000 0.424 278 A N 0.933 123.753 122.820 0.000 0.000 1.940 278 A HA -0.014 4.306 4.320 -0.001 0.000 0.219 278 A C 2.118 179.718 177.584 0.028 0.000 1.176 278 A CA 1.678 53.724 52.037 0.015 0.000 0.631 278 A CB -0.627 18.386 19.000 0.020 0.000 0.814 278 A HN 0.361 nan 8.150 nan 0.000 0.446 279 A N -1.553 121.287 122.820 0.033 0.000 2.238 279 A HA 0.409 4.728 4.320 -0.001 0.000 0.208 279 A C 1.747 179.339 177.584 0.014 0.000 1.177 279 A CA 1.109 53.169 52.037 0.039 0.000 0.804 279 A CB -1.116 17.924 19.000 0.066 0.000 0.823 279 A HN 1.887 nan 8.150 nan 0.000 0.482 280 G N -0.021 108.783 108.800 0.006 0.000 2.225 280 G HA2 -0.223 3.737 3.960 -0.001 0.000 0.267 280 G HA3 -0.223 3.737 3.960 -0.001 0.000 0.267 280 G C 0.065 174.954 174.900 -0.018 0.000 1.024 280 G CA 0.245 45.343 45.100 -0.003 0.000 0.784 280 G HN 0.431 nan 8.290 nan 0.000 0.507 281 I N 0.897 121.454 120.570 -0.022 0.000 2.578 281 I HA 0.112 4.281 4.170 -0.001 0.000 0.286 281 I C 1.448 177.543 176.117 -0.036 0.000 1.126 281 I CA 0.033 61.315 61.300 -0.029 0.000 1.380 281 I CB 0.141 38.136 38.000 -0.009 0.000 1.408 281 I HN 0.180 nan 8.210 nan 0.000 0.532 282 R N 4.025 124.508 120.500 -0.028 0.000 2.623 282 R HA 0.160 4.500 4.340 -0.001 0.000 0.271 282 R C 1.095 177.378 176.300 -0.028 0.000 1.043 282 R CA 0.817 56.904 56.100 -0.023 0.000 1.083 282 R CB 0.385 30.677 30.300 -0.012 0.000 0.974 282 R HN 0.972 nan 8.270 nan 0.000 0.436 283 G N 1.573 110.353 108.800 -0.033 0.000 2.176 283 G HA2 -0.350 3.609 3.960 -0.001 0.000 0.252 283 G HA3 -0.350 3.609 3.960 -0.001 0.000 0.252 283 G C 0.901 175.743 174.900 -0.096 0.000 1.024 283 G CA 0.417 45.490 45.100 -0.045 0.000 0.755 283 G HN 0.778 nan 8.290 nan 0.000 0.507 284 A N -0.327 122.431 122.820 -0.103 0.000 1.917 284 A HA -0.020 4.300 4.320 -0.001 0.000 0.219 284 A C 2.136 179.626 177.584 -0.157 0.000 1.182 284 A CA 2.412 54.357 52.037 -0.154 0.000 0.633 284 A CB -0.289 18.637 19.000 -0.124 0.000 0.819 284 A HN 0.609 nan 8.150 nan 0.000 0.448 285 E N -0.503 119.636 120.200 -0.102 0.000 2.072 285 E HA -0.113 4.236 4.350 -0.001 0.000 0.190 285 E C 1.924 178.475 176.600 -0.082 0.000 0.982 285 E CA 1.210 57.562 56.400 -0.080 0.000 0.803 285 E CB -0.287 29.384 29.700 -0.049 0.000 0.755 285 E HN 0.829 nan 8.360 nan 0.000 0.453 286 E N 0.540 120.692 120.200 -0.080 0.000 2.085 286 E HA -0.198 4.151 4.350 -0.001 0.000 0.194 286 E C 1.920 178.429 176.600 -0.152 0.000 0.994 286 E CA 1.126 57.486 56.400 -0.066 0.000 0.801 286 E CB -0.123 29.563 29.700 -0.023 0.000 0.743 286 E HN 0.233 nan 8.360 nan 0.000 0.453 287 I N 0.269 120.644 120.570 -0.325 0.000 2.142 287 I HA -0.276 3.893 4.170 -0.001 0.000 0.240 287 I C 2.425 178.373 176.117 -0.282 0.000 1.078 287 I CA 0.861 61.801 61.300 -0.599 0.000 1.343 287 I CB -0.251 37.385 38.000 -0.607 0.000 1.046 287 I HN 0.072 nan 8.210 nan 0.000 0.405 288 V N 1.069 120.862 119.914 -0.203 0.000 2.332 288 V HA -0.246 3.873 4.120 -0.001 0.000 0.248 288 V C 2.599 178.670 176.094 -0.040 0.000 1.055 288 V CA 2.237 64.477 62.300 -0.099 0.000 1.038 288 V CB -1.470 30.296 31.823 -0.096 0.000 0.651 288 V HN 0.610 nan 8.190 nan 0.000 0.450 289 G N -0.561 108.214 108.800 -0.042 0.000 2.469 289 G HA2 -0.281 3.678 3.960 -0.001 0.000 0.220 289 G HA3 -0.281 3.678 3.960 -0.001 0.000 0.220 289 G C 1.302 176.218 174.900 0.027 0.000 1.136 289 G CA 1.118 46.215 45.100 -0.005 0.000 0.759 289 G HN 0.510 nan 8.290 nan 0.000 0.562 290 D N -0.069 120.359 120.400 0.047 0.000 2.183 290 D HA -0.029 4.610 4.640 -0.001 0.000 0.203 290 D C 2.453 178.814 176.300 0.102 0.000 0.969 290 D CA 0.292 54.357 54.000 0.109 0.000 0.842 290 D CB 0.039 40.982 40.800 0.239 0.000 0.957 290 D HN 0.124 nan 8.370 nan 0.000 0.484 291 L N 0.461 121.736 121.223 0.086 0.000 2.083 291 L HA -0.062 4.277 4.340 -0.001 0.000 0.209 291 L C 1.515 178.423 176.870 0.063 0.000 1.083 291 L CA 1.467 56.358 54.840 0.085 0.000 0.752 291 L CB -0.824 41.287 42.059 0.087 0.000 0.899 291 L HN 0.201 nan 8.230 nan 0.000 0.433 301 V N 1.501 121.613 119.914 0.330 0.000 2.539 301 V HA 0.474 4.594 4.120 -0.001 0.000 0.292 301 V C 0.638 176.971 176.094 0.398 0.000 1.045 301 V CA -0.263 62.244 62.300 0.346 0.000 0.945 301 V CB 1.913 33.927 31.823 0.318 0.000 0.993 301 V HN 0.489 nan 8.190 nan 0.000 0.464 302 R N 2.967 123.630 120.500 0.273 0.000 2.734 302 R HA 0.107 4.446 4.340 -0.001 0.000 0.266 302 R C -0.377 175.953 176.300 0.050 0.000 1.044 302 R CA -0.363 55.766 56.100 0.049 0.000 1.128 302 R CB 0.250 30.331 30.300 -0.365 0.000 1.010 302 R HN 0.630 nan 8.270 nan 0.000 0.461 303 D N 1.627 122.059 120.400 0.054 0.000 2.393 303 D HA 0.033 4.673 4.640 -0.001 0.000 0.232 303 D C -0.334 175.937 176.300 -0.049 0.000 1.192 303 D CA -0.187 53.842 54.000 0.048 0.000 0.882 303 D CB 0.106 40.954 40.800 0.080 0.000 1.038 303 D HN 0.362 nan 8.370 nan 0.000 0.499 304 F N 1.703 121.731 119.950 0.130 0.000 2.725 304 F HA 0.049 4.575 4.527 -0.001 0.000 0.303 304 F C 2.327 178.154 175.800 0.046 0.000 1.167 304 F CA -0.120 57.985 58.000 0.176 0.000 1.403 304 F CB 0.116 39.378 39.000 0.437 0.000 1.077 304 F HN 0.282 nan 8.300 nan 0.000 0.537 305 S N 0.113 115.872 115.700 0.098 0.000 2.382 305 S HA -0.142 4.328 4.470 -0.001 0.000 0.228 305 S C 2.524 177.087 174.600 -0.063 0.000 1.027 305 S CA 1.361 59.550 58.200 -0.019 0.000 0.991 305 S CB -0.598 62.586 63.200 -0.027 0.000 0.823 305 S HN 0.561 nan 8.310 nan 0.000 0.469 306 G N 0.949 109.730 108.800 -0.032 0.000 2.408 306 G HA2 0.005 3.964 3.960 -0.001 0.000 0.217 306 G HA3 0.005 3.964 3.960 -0.001 0.000 0.217 306 G C 1.497 176.364 174.900 -0.056 0.000 1.150 306 G CA 0.782 45.858 45.100 -0.039 0.000 0.776 306 G HN 0.559 nan 8.290 nan 0.000 0.542 307 A N 0.646 123.452 122.820 -0.023 0.000 2.015 307 A HA 0.083 4.402 4.320 -0.001 0.000 0.219 307 A C 2.250 179.760 177.584 -0.123 0.000 1.163 307 A CA 1.746 53.791 52.037 0.014 0.000 0.646 307 A CB -0.348 18.770 19.000 0.197 0.000 0.806 307 A HN 0.393 nan 8.150 nan 0.000 0.448 308 R N 0.036 120.293 120.500 -0.405 0.000 2.062 308 R HA -0.103 4.237 4.340 -0.001 0.000 0.231 308 R C 2.107 178.207 176.300 -0.333 0.000 1.136 308 R CA 1.851 57.500 56.100 -0.753 0.000 0.948 308 R CB -0.355 29.459 30.300 -0.810 0.000 0.845 308 R HN 0.409 nan 8.270 nan 0.000 0.430 309 K N 0.210 120.486 120.400 -0.207 0.000 2.052 309 K HA -0.272 4.047 4.320 -0.001 0.000 0.215 309 K C 2.189 178.729 176.600 -0.101 0.000 1.053 309 K CA 2.386 58.600 56.287 -0.122 0.000 0.934 309 K CB -0.278 32.175 32.500 -0.080 0.000 0.717 309 K HN 0.309 nan 8.250 nan 0.000 0.450 310 M N 0.658 120.202 119.600 -0.093 0.000 2.149 310 M HA -0.194 4.285 4.480 -0.001 0.000 0.261 310 M C 1.862 178.106 176.300 -0.094 0.000 1.064 310 M CA 1.495 56.747 55.300 -0.080 0.000 1.102 310 M CB 0.068 32.627 32.600 -0.070 0.000 1.369 310 M HN -0.025 nan 8.290 nan 0.000 0.408 311 V N 0.445 120.308 119.914 -0.085 0.000 2.307 311 V HA -0.246 3.874 4.120 -0.001 0.000 0.245 311 V C 1.994 178.047 176.094 -0.070 0.000 1.045 311 V CA 2.157 64.422 62.300 -0.057 0.000 1.024 311 V CB -0.694 31.156 31.823 0.044 0.000 0.651 311 V HN 0.495 nan 8.190 nan 0.000 0.449 312 E N -0.460 119.693 120.200 -0.079 0.000 2.077 312 E HA -0.216 4.134 4.350 -0.001 0.000 0.193 312 E C 2.406 178.974 176.600 -0.053 0.000 0.989 312 E CA 1.112 57.475 56.400 -0.061 0.000 0.800 312 E CB -0.178 29.481 29.700 -0.068 0.000 0.746 312 E HN 0.496 nan 8.360 nan 0.000 0.452 313 Q N -0.114 119.650 119.800 -0.061 0.000 2.124 313 Q HA -0.107 4.233 4.340 -0.001 0.000 0.202 313 Q C 2.054 178.021 176.000 -0.055 0.000 0.977 313 Q CA 0.949 56.724 55.803 -0.047 0.000 0.850 313 Q CB -0.010 28.702 28.738 -0.043 0.000 0.901 313 Q HN 0.385 nan 8.270 nan 0.000 0.429 314 L N -0.534 120.623 121.223 -0.111 0.000 2.599 314 L HA 0.089 4.428 4.340 -0.001 0.000 0.230 314 L C 0.995 177.794 176.870 -0.118 0.000 1.141 314 L CA 0.388 55.109 54.840 -0.198 0.000 0.877 314 L CB -0.350 41.445 42.059 -0.439 0.000 1.009 314 L HN 0.294 nan 8.230 nan 0.000 0.447 315 G N 0.996 109.762 108.800 -0.056 0.000 2.273 315 G HA2 -0.289 3.670 3.960 -0.001 0.000 0.280 315 G HA3 -0.289 3.670 3.960 -0.001 0.000 0.280 315 G C 0.396 175.289 174.900 -0.011 0.000 1.047 315 G CA 0.152 45.243 45.100 -0.015 0.000 0.869 315 G HN 0.388 nan 8.290 nan 0.000 0.502 316 L N -0.722 120.482 121.223 -0.032 0.000 2.965 316 L HA 0.325 4.664 4.340 -0.001 0.000 0.254 316 L C 2.278 179.165 176.870 0.029 0.000 1.220 316 L CA 0.592 55.426 54.840 -0.010 0.000 1.023 316 L CB -0.331 41.696 42.059 -0.053 0.000 1.355 316 L HN 0.336 nan 8.230 nan 0.000 0.545 317 D N 0.548 120.965 120.400 0.029 0.000 2.149 317 D HA -0.287 4.352 4.640 -0.001 0.000 0.194 317 D C 1.561 177.900 176.300 0.065 0.000 1.001 317 D CA 2.109 56.141 54.000 0.053 0.000 0.849 317 D CB -0.408 40.408 40.800 0.027 0.000 0.939 317 D HN 0.603 nan 8.370 nan 0.000 0.449 318 D N -1.414 119.013 120.400 0.045 0.000 2.367 318 D HA 0.583 5.222 4.640 -0.001 0.000 0.207 318 D C 2.010 178.333 176.300 0.039 0.000 1.034 318 D CA 1.089 55.113 54.000 0.039 0.000 0.861 318 D CB -0.072 40.745 40.800 0.028 0.000 0.943 318 D HN 0.748 nan 8.370 nan 0.000 0.515 319 A N 0.209 123.054 122.820 0.042 0.000 2.195 319 A HA 0.456 4.775 4.320 -0.001 0.000 0.210 319 A C 1.243 178.851 177.584 0.040 0.000 1.165 319 A CA 0.934 52.995 52.037 0.040 0.000 0.806 319 A CB -0.148 18.878 19.000 0.043 0.000 0.847 319 A HN 0.910 nan 8.150 nan 0.000 0.482 320 V N -2.023 117.920 119.914 0.049 0.000 2.328 320 V HA 0.665 4.785 4.120 -0.001 0.000 0.278 320 V C -0.309 175.809 176.094 0.041 0.000 1.021 320 V CA -0.348 61.978 62.300 0.043 0.000 0.838 320 V CB 0.211 32.062 31.823 0.047 0.000 0.999 320 V HN 0.323 nan 8.190 nan 0.000 0.447 321 D N 4.938 125.352 120.400 0.024 0.000 2.441 321 D HA 0.490 5.130 4.640 -0.001 0.000 0.243 321 D C -0.781 175.537 176.300 0.030 0.000 1.257 321 D CA 0.141 54.146 54.000 0.009 0.000 1.027 321 D CB -0.056 40.745 40.800 0.001 0.000 1.084 321 D HN 0.841 nan 8.370 nan 0.000 0.514 322 F N -0.074 119.743 119.950 -0.222 0.000 2.608 322 F HA 0.472 4.999 4.527 -0.000 0.000 0.309 322 F C -0.658 174.901 175.800 -0.402 0.000 1.103 322 F CA -0.746 57.028 58.000 -0.376 0.000 0.954 322 F CB 1.924 40.572 39.000 -0.587 0.000 1.267 322 F HN 0.177 nan 8.300 nan 0.000 0.444 323 D N 5.500 125.161 120.400 -1.231 0.000 2.500 323 D HA 0.386 5.025 4.640 -0.001 0.000 0.219 323 D C -0.687 174.997 176.300 -1.027 0.000 1.137 323 D CA -0.439 53.065 54.000 -0.826 0.000 0.946 323 D CB -0.189 40.290 40.800 -0.536 0.000 1.022 323 D HN 0.364 nan 8.370 nan 0.000 0.518 324 F N 1.752 121.397 119.950 -0.508 0.000 2.590 324 F HA 0.269 4.795 4.527 -0.001 0.000 0.389 324 F C -1.346 174.322 175.800 -0.221 0.000 1.049 324 F CA -1.294 56.560 58.000 -0.242 0.000 1.199 324 F CB 0.368 39.382 39.000 0.024 0.000 1.058 324 F HN 0.282 nan 8.300 nan 0.000 0.556 325 P HA 0.254 nan 4.420 nan 0.000 0.272 325 P C -0.319 177.024 177.300 0.071 0.000 1.230 325 P CA -0.352 62.751 63.100 0.004 0.000 0.788 325 P CB 0.330 32.070 31.700 0.066 0.000 0.949 326 E N 0.237 120.449 120.200 0.019 0.000 2.442 326 E HA 0.366 4.715 4.350 -0.001 0.000 0.262 326 E C 0.678 177.263 176.600 -0.024 0.000 1.004 326 E CA -0.095 56.302 56.400 -0.006 0.000 0.928 326 E CB -0.537 29.145 29.700 -0.029 0.000 0.937 326 E HN 0.689 nan 8.360 nan 0.000 0.446 327 R N 3.206 123.674 120.500 -0.053 0.000 2.537 327 R HA 0.457 4.796 4.340 -0.001 0.000 0.280 327 R C -1.938 174.220 176.300 -0.237 0.000 1.058 327 R CA -0.468 55.563 56.100 -0.116 0.000 1.057 327 R CB -0.911 29.328 30.300 -0.102 0.000 0.973 327 R HN 0.724 nan 8.270 nan 0.000 0.438 328 P HA 0.326 nan 4.420 nan 0.000 0.279 328 P C -0.572 176.375 177.300 -0.588 0.000 1.276 328 P CA -0.598 62.042 63.100 -0.766 0.000 0.801 328 P CB 0.797 31.396 31.700 -1.834 0.000 1.127 329 D N -1.336 118.791 120.400 -0.454 0.000 2.194 329 D HA 0.004 4.643 4.640 -0.001 0.000 0.204 329 D C 0.783 177.041 176.300 -0.070 0.000 0.964 329 D CA 0.718 54.616 54.000 -0.170 0.000 0.846 329 D CB -0.716 40.062 40.800 -0.037 0.000 0.962 329 D HN 0.497 nan 8.370 nan 0.000 0.490 330 W N 0.000 121.300 121.300 0.001 0.000 2.388 330 W HA 0.000 4.659 4.660 -0.001 0.000 0.303 330 W CA 0.000 57.342 57.345 -0.005 0.000 1.226 330 W CB 0.000 29.453 29.460 -0.011 0.000 1.126 330 W HN 0.000 nan 8.180 nan 0.000 0.535