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 1r12_1_B DATA FIRST_RESID 1 DATA SEQUENCE IVPTRELENV FLGRcKDYEI TRYLDILPRV RSDcSALWKD FFKAFSFKNP DATA SEQUENCE cDLDLGSYKD FFTSAQQQLP KNKVMFWSGV YDEAHDYANT GRKYITLEDT DATA SEQUENCE LPGYMLNSLV WcGQRANPGF NEKVcPDFKT cPVQARESFW GMASSSYAHS DATA SEQUENCE AEGEVTYMVD GSNPKVPAYR PDSFFGKYEL PNLTNKVTRV KVIVLHRLGE DATA SEQUENCE KIIEKcGAGS LLDLEKLVKA KHFAFDcVEN PRAVLFLLcS DNPNAREcRL DATA SEQUENCE A 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 I HA 0.000 nan 4.170 nan 0.000 0.288 1 I C 0.000 176.100 176.117 -0.028 0.000 1.063 1 I CA 0.000 61.281 61.300 -0.031 0.000 1.566 1 I CB 0.000 37.974 38.000 -0.044 0.000 1.214 2 V N 6.809 126.717 119.914 -0.011 0.000 2.385 2 V HA 0.479 4.527 4.120 -0.120 0.000 0.269 2 V C -2.056 174.051 176.094 0.022 0.000 1.043 2 V CA -1.169 61.135 62.300 0.005 0.000 0.906 2 V CB 0.627 32.458 31.823 0.013 0.000 0.995 2 V HN 0.625 nan 8.190 nan 0.000 0.467 3 P HA 0.189 nan 4.420 nan 0.000 0.274 3 P C 0.045 177.413 177.300 0.113 0.000 1.231 3 P CA -0.246 62.907 63.100 0.089 0.000 0.790 3 P CB 0.372 32.149 31.700 0.128 0.000 0.951 4 T N 2.973 117.618 114.554 0.152 0.000 2.928 4 T HA 0.076 4.355 4.350 -0.120 0.000 0.305 4 T C 0.813 175.597 174.700 0.140 0.000 1.035 4 T CA 0.031 62.213 62.100 0.136 0.000 1.145 4 T CB -0.009 68.957 68.868 0.163 0.000 0.963 4 T HN 0.241 nan 8.240 nan 0.000 0.545 5 R N 2.094 122.653 120.500 0.098 0.000 2.582 5 R HA 0.119 4.388 4.340 -0.120 0.000 0.271 5 R C 0.522 176.874 176.300 0.085 0.000 1.078 5 R CA -0.324 55.832 56.100 0.094 0.000 1.127 5 R CB 0.266 30.602 30.300 0.060 0.000 1.038 5 R HN 0.753 nan 8.270 nan 0.000 0.500 6 E N 1.205 121.459 120.200 0.090 0.000 2.269 6 E HA -0.250 4.028 4.350 -0.120 0.000 0.223 6 E C 0.715 177.314 176.600 -0.002 0.000 1.244 6 E CA 0.047 56.468 56.400 0.035 0.000 0.713 6 E CB -0.789 28.913 29.700 0.002 0.000 1.178 6 E HN 0.442 nan 8.360 nan 0.000 0.370 7 L N 0.805 122.058 121.223 0.049 0.000 2.021 7 L HA -0.256 4.013 4.340 -0.120 0.000 0.215 7 L C 2.325 179.111 176.870 -0.140 0.000 1.074 7 L CA 2.799 57.664 54.840 0.042 0.000 0.760 7 L CB -0.294 41.862 42.059 0.162 0.000 0.889 7 L HN 0.405 nan 8.230 nan 0.000 0.433 8 E N -0.972 118.953 120.200 -0.458 0.000 2.051 8 E HA -0.251 4.027 4.350 -0.120 0.000 0.192 8 E C 1.887 178.138 176.600 -0.582 0.000 0.991 8 E CA 1.383 57.104 56.400 -1.132 0.000 0.799 8 E CB -0.071 28.811 29.700 -1.364 0.000 0.748 8 E HN 0.584 nan 8.360 nan 0.000 0.449 9 N N 0.140 118.642 118.700 -0.330 0.000 2.166 9 N HA -0.135 4.533 4.740 -0.120 0.000 0.186 9 N C 1.858 177.310 175.510 -0.096 0.000 1.019 9 N CA 1.077 54.016 53.050 -0.185 0.000 0.856 9 N CB -0.234 38.183 38.487 -0.117 0.000 0.993 9 N HN 0.084 nan 8.380 nan 0.000 0.426 10 V N 0.880 120.756 119.914 -0.063 0.000 2.379 10 V HA -0.156 3.893 4.120 -0.120 0.000 0.245 10 V C 1.990 178.090 176.094 0.011 0.000 1.044 10 V CA 1.055 63.346 62.300 -0.016 0.000 1.036 10 V CB -0.644 31.180 31.823 0.000 0.000 0.664 10 V HN 0.130 nan 8.190 nan 0.000 0.453 11 F N 0.665 120.514 119.950 -0.169 0.000 2.069 11 F HA -0.198 4.256 4.527 -0.121 0.000 0.298 11 F C 2.040 177.784 175.800 -0.094 0.000 1.113 11 F CA 1.796 59.705 58.000 -0.152 0.000 1.214 11 F CB -0.339 38.577 39.000 -0.140 0.000 0.978 11 F HN 0.018 nan 8.300 nan 0.000 0.474 12 L N -0.264 121.094 121.223 0.224 0.000 2.141 12 L HA -0.100 4.168 4.340 -0.120 0.000 0.209 12 L C 2.756 179.649 176.870 0.039 0.000 1.094 12 L CA 1.175 56.099 54.840 0.140 0.000 0.763 12 L CB -1.472 40.585 42.059 -0.004 0.000 0.908 12 L HN 0.367 nan 8.230 nan 0.000 0.437 13 G N -0.322 108.485 108.800 0.012 0.000 2.404 13 G HA2 -0.210 3.678 3.960 -0.120 0.000 0.215 13 G HA3 -0.210 3.678 3.960 -0.120 0.000 0.215 13 G C 1.749 176.682 174.900 0.056 0.000 1.174 13 G CA 0.275 45.388 45.100 0.022 0.000 0.780 13 G HN 0.241 nan 8.290 nan 0.000 0.537 14 R N -0.732 119.799 120.500 0.052 0.000 2.096 14 R HA -0.056 4.212 4.340 -0.120 0.000 0.235 14 R C 2.613 179.012 176.300 0.166 0.000 1.127 14 R CA 1.147 57.346 56.100 0.165 0.000 0.968 14 R CB -0.798 29.558 30.300 0.093 0.000 0.861 14 R HN 0.425 nan 8.270 nan 0.000 0.440 15 c N 1.056 119.648 118.600 -0.013 0.000 2.432 15 c HA -0.112 4.386 4.570 -0.120 0.000 0.277 15 c C 2.597 176.728 174.090 0.068 0.000 1.249 15 c CA 1.037 57.343 56.329 -0.038 0.000 1.725 15 c CB -0.497 41.952 42.510 -0.101 0.000 2.028 15 c HN 0.308 nan 8.230 nan 0.000 0.477 16 K N 1.080 121.519 120.400 0.066 0.000 2.097 16 K HA -0.111 4.137 4.320 -0.120 0.000 0.205 16 K C 1.733 178.375 176.600 0.070 0.000 1.050 16 K CA 2.247 58.573 56.287 0.065 0.000 0.938 16 K CB -0.770 31.758 32.500 0.047 0.000 0.718 16 K HN 0.561 nan 8.250 nan 0.000 0.442 17 D N -0.803 119.648 120.400 0.085 0.000 2.104 17 D HA -0.219 4.349 4.640 -0.120 0.000 0.194 17 D C 1.829 178.149 176.300 0.033 0.000 0.994 17 D CA 1.215 55.257 54.000 0.070 0.000 0.830 17 D CB -0.319 40.557 40.800 0.127 0.000 0.959 17 D HN 0.312 nan 8.370 nan 0.000 0.452 18 Y N 1.456 121.709 120.300 -0.078 0.000 2.114 18 Y HA -0.130 4.348 4.550 -0.120 0.000 0.284 18 Y C 2.336 178.182 175.900 -0.091 0.000 1.143 18 Y CA 2.362 60.345 58.100 -0.195 0.000 1.135 18 Y CB -0.548 37.754 38.460 -0.264 0.000 0.980 18 Y HN 0.053 nan 8.280 nan 0.000 0.499 19 E N -0.127 120.212 120.200 0.233 0.000 2.048 19 E HA -0.253 4.026 4.350 -0.120 0.000 0.202 19 E C 1.895 178.525 176.600 0.050 0.000 1.021 19 E CA 2.217 58.709 56.400 0.154 0.000 0.825 19 E CB -0.270 29.492 29.700 0.103 0.000 0.756 19 E HN 0.479 nan 8.360 nan 0.000 0.454 20 I N 0.263 120.843 120.570 0.017 0.000 2.716 20 I HA -0.083 4.015 4.170 -0.120 0.000 0.259 20 I C 2.361 178.444 176.117 -0.055 0.000 1.172 20 I CA 1.584 62.876 61.300 -0.013 0.000 1.478 20 I CB -0.622 37.376 38.000 -0.004 0.000 1.104 20 I HN 0.331 nan 8.210 nan 0.000 0.439 21 T N -2.498 111.995 114.554 -0.100 0.000 3.041 21 T HA 0.247 4.525 4.350 -0.120 0.000 0.276 21 T C 0.748 175.301 174.700 -0.246 0.000 0.948 21 T CA -0.368 61.648 62.100 -0.140 0.000 0.885 21 T CB 0.627 69.432 68.868 -0.105 0.000 1.175 21 T HN -0.089 nan 8.240 nan 0.000 0.529 22 R N 0.897 121.161 120.500 -0.394 0.000 2.589 22 R HA 0.442 4.710 4.340 -0.120 0.000 0.293 22 R C -0.538 175.415 176.300 -0.580 0.000 0.963 22 R CA -0.905 54.809 56.100 -0.644 0.000 0.905 22 R CB 0.188 29.924 30.300 -0.941 0.000 1.144 22 R HN 0.400 nan 8.270 nan 0.000 0.459 23 Y N 0.201 120.260 120.300 -0.401 0.000 3.721 23 Y HA -0.286 4.195 4.550 -0.115 0.000 0.218 23 Y C 1.368 177.162 175.900 -0.177 0.000 1.188 23 Y CA 0.178 58.124 58.100 -0.256 0.000 1.607 23 Y CB -2.060 36.246 38.460 -0.256 0.000 1.496 23 Y HN 0.555 nan 8.280 nan 0.000 0.626 24 L N 0.547 121.719 121.223 -0.086 0.000 2.131 24 L HA -0.200 4.068 4.340 -0.120 0.000 0.210 24 L C 2.139 179.001 176.870 -0.013 0.000 1.092 24 L CA 1.963 56.775 54.840 -0.047 0.000 0.759 24 L CB -0.252 41.767 42.059 -0.067 0.000 0.903 24 L HN 0.476 nan 8.230 nan 0.000 0.435 25 D N -1.158 119.234 120.400 -0.014 0.000 2.363 25 D HA 0.023 4.592 4.640 -0.120 0.000 0.214 25 D C 1.512 177.821 176.300 0.015 0.000 1.093 25 D CA 0.325 54.322 54.000 -0.005 0.000 0.837 25 D CB 0.347 41.135 40.800 -0.020 0.000 0.948 25 D HN 0.390 nan 8.370 nan 0.000 0.507 26 I N -0.760 119.838 120.570 0.047 0.000 4.033 26 I HA 0.178 4.276 4.170 -0.120 0.000 0.296 26 I C 0.516 176.670 176.117 0.061 0.000 1.210 26 I CA 0.045 61.382 61.300 0.061 0.000 1.341 26 I CB 0.584 38.653 38.000 0.115 0.000 1.369 26 I HN -0.178 nan 8.210 nan 0.000 0.453 27 L N 3.109 124.384 121.223 0.086 0.000 2.362 27 L HA 0.495 4.763 4.340 -0.120 0.000 0.271 27 L C -2.446 174.476 176.870 0.087 0.000 1.002 27 L CA -1.774 53.115 54.840 0.083 0.000 0.818 27 L CB 1.956 44.076 42.059 0.102 0.000 1.298 27 L HN -0.157 nan 8.230 nan 0.000 0.420 28 P HA 0.200 nan 4.420 nan 0.000 0.274 28 P C -1.128 176.226 177.300 0.092 0.000 1.246 28 P CA -0.626 62.513 63.100 0.064 0.000 0.795 28 P CB 0.771 32.499 31.700 0.047 0.000 1.006 29 R N 0.291 120.838 120.500 0.078 0.000 2.531 29 R HA 0.376 4.645 4.340 -0.120 0.000 0.273 29 R C 0.246 176.583 176.300 0.062 0.000 1.070 29 R CA -0.744 55.410 56.100 0.091 0.000 1.112 29 R CB 0.223 30.567 30.300 0.072 0.000 1.049 29 R HN 0.406 nan 8.270 nan 0.000 0.508 30 V N -0.698 119.247 119.914 0.050 0.000 2.997 30 V HA 0.355 4.403 4.120 -0.120 0.000 0.311 30 V C 1.423 177.536 176.094 0.031 0.000 1.066 30 V CA -0.717 61.598 62.300 0.026 0.000 1.039 30 V CB 1.390 33.209 31.823 -0.006 0.000 1.081 30 V HN 0.660 nan 8.190 nan 0.000 0.467 31 R N 0.560 121.076 120.500 0.026 0.000 2.075 31 R HA 0.046 4.314 4.340 -0.120 0.000 0.232 31 R C 1.083 177.405 176.300 0.037 0.000 1.126 31 R CA 1.178 57.297 56.100 0.031 0.000 0.963 31 R CB -0.248 30.069 30.300 0.028 0.000 0.858 31 R HN 0.775 nan 8.270 nan 0.000 0.435 32 S N 1.387 117.110 115.700 0.038 0.000 2.564 32 S HA 0.013 4.412 4.470 -0.120 0.000 0.278 32 S C -0.281 174.362 174.600 0.071 0.000 1.333 32 S CA -0.676 57.558 58.200 0.056 0.000 1.048 32 S CB 0.925 64.163 63.200 0.063 0.000 0.900 32 S HN 0.220 nan 8.310 nan 0.000 0.505 33 D N 0.289 120.740 120.400 0.084 0.000 2.354 33 D HA 0.155 4.723 4.640 -0.120 0.000 0.247 33 D C 0.945 177.328 176.300 0.139 0.000 1.138 33 D CA -0.721 53.335 54.000 0.094 0.000 0.958 33 D CB 0.097 40.945 40.800 0.081 0.000 1.144 33 D HN 0.360 nan 8.370 nan 0.000 0.458 34 c N -0.033 118.654 118.600 0.146 0.000 2.413 34 c HA -0.146 4.352 4.570 -0.120 0.000 0.277 34 c C 2.779 177.047 174.090 0.298 0.000 1.265 34 c CA 1.444 57.907 56.329 0.223 0.000 1.752 34 c CB -1.480 41.131 42.510 0.168 0.000 1.998 34 c HN 0.824 nan 8.230 nan 0.000 0.489 35 S N 1.663 117.483 115.700 0.200 0.000 2.383 35 S HA -0.048 4.350 4.470 -0.120 0.000 0.227 35 S C 1.967 176.710 174.600 0.238 0.000 1.026 35 S CA 1.275 59.599 58.200 0.205 0.000 0.981 35 S CB -0.510 62.763 63.200 0.121 0.000 0.818 35 S HN 0.619 nan 8.310 nan 0.000 0.472 36 A N 2.059 124.995 122.820 0.194 0.000 1.898 36 A HA 0.189 4.438 4.320 -0.120 0.000 0.216 36 A C 2.302 180.022 177.584 0.227 0.000 1.181 36 A CA 1.255 53.395 52.037 0.171 0.000 0.620 36 A CB -0.824 18.253 19.000 0.128 0.000 0.819 36 A HN 0.528 nan 8.150 nan 0.000 0.442 37 L N -1.568 119.842 121.223 0.311 0.000 2.083 37 L HA -0.195 4.073 4.340 -0.120 0.000 0.209 37 L C 2.618 179.791 176.870 0.503 0.000 1.083 37 L CA 1.404 56.531 54.840 0.477 0.000 0.752 37 L CB -0.508 41.877 42.059 0.545 0.000 0.899 37 L HN 0.806 nan 8.230 nan 0.000 0.433 38 W N 1.862 123.255 121.300 0.154 0.000 2.358 38 W HA -0.254 4.335 4.660 -0.119 0.000 0.303 38 W C 2.410 178.870 176.519 -0.099 0.000 1.208 38 W CA 1.734 58.864 57.345 -0.358 0.000 1.274 38 W CB -0.064 29.169 29.460 -0.378 0.000 1.138 38 W HN 0.149 nan 8.180 nan 0.000 0.515 39 K N 0.390 120.781 120.400 -0.015 0.000 2.063 39 K HA -0.223 4.025 4.320 -0.120 0.000 0.208 39 K C 1.592 178.126 176.600 -0.110 0.000 1.048 39 K CA 2.148 58.391 56.287 -0.075 0.000 0.928 39 K CB -0.379 32.161 32.500 0.067 0.000 0.713 39 K HN -0.066 nan 8.250 nan 0.000 0.442 40 D N -0.094 120.326 120.400 0.033 0.000 2.117 40 D HA -0.148 4.421 4.640 -0.120 0.000 0.198 40 D C 1.624 177.953 176.300 0.048 0.000 0.982 40 D CA 0.807 54.865 54.000 0.097 0.000 0.828 40 D CB -0.248 40.708 40.800 0.260 0.000 0.967 40 D HN 0.191 nan 8.370 nan 0.000 0.464 41 F N 0.678 120.508 119.950 -0.201 0.000 2.102 41 F HA -0.199 4.255 4.527 -0.122 0.000 0.298 41 F C 2.079 177.582 175.800 -0.495 0.000 1.105 41 F CA 1.053 58.761 58.000 -0.486 0.000 1.239 41 F CB -0.476 37.952 39.000 -0.954 0.000 0.991 41 F HN -0.129 nan 8.300 nan 0.000 0.474 42 F N 2.181 121.449 119.950 -1.137 0.000 2.186 42 F HA -0.128 4.327 4.527 -0.120 0.000 0.299 42 F C 2.492 177.585 175.800 -1.178 0.000 1.090 42 F CA 1.981 59.079 58.000 -1.504 0.000 1.307 42 F CB -0.751 37.339 39.000 -1.517 0.000 1.019 42 F HN 0.141 nan 8.300 nan 0.000 0.489 43 K N 0.024 119.987 120.400 -0.728 0.000 2.439 43 K HA 0.078 4.326 4.320 -0.120 0.000 0.197 43 K C 1.914 178.166 176.600 -0.580 0.000 1.041 43 K CA 1.004 56.938 56.287 -0.589 0.000 0.970 43 K CB -0.476 31.848 32.500 -0.293 0.000 0.773 43 K HN 0.180 nan 8.250 nan 0.000 0.479 44 A N 1.327 123.765 122.820 -0.636 0.000 1.969 44 A HA -0.028 4.221 4.320 -0.120 0.000 0.218 44 A C 1.635 178.883 177.584 -0.559 0.000 1.169 44 A CA 1.053 52.723 52.037 -0.611 0.000 0.635 44 A CB -0.539 17.888 19.000 -0.954 0.000 0.810 44 A HN 0.647 nan 8.150 nan 0.000 0.445 45 F N -1.115 118.458 119.950 -0.629 0.000 2.784 45 F HA 0.331 4.786 4.527 -0.120 0.000 0.323 45 F C 0.735 176.296 175.800 -0.399 0.000 1.085 45 F CA -0.266 57.486 58.000 -0.414 0.000 1.196 45 F CB -0.589 38.277 39.000 -0.223 0.000 1.053 45 F HN 0.044 nan 8.300 nan 0.000 0.578 46 S N 0.259 115.226 115.700 -1.222 0.000 2.585 46 S HA 0.305 4.703 4.470 -0.120 0.000 0.273 46 S C 0.052 174.409 174.600 -0.405 0.000 1.339 46 S CA -0.212 57.331 58.200 -1.095 0.000 1.028 46 S CB -0.003 62.039 63.200 -1.930 0.000 0.906 46 S HN 0.355 nan 8.310 nan 0.000 0.528 47 F N -1.185 118.603 119.950 -0.270 0.000 3.084 47 F HA -0.176 4.279 4.527 -0.120 0.000 0.286 47 F C 0.384 176.118 175.800 -0.109 0.000 0.855 47 F CA 1.155 59.070 58.000 -0.143 0.000 1.091 47 F CB -2.027 36.881 39.000 -0.154 0.000 1.177 47 F HN 0.640 nan 8.300 nan 0.000 0.542 48 K N -0.584 119.809 120.400 -0.011 0.000 2.444 48 K HA 0.458 4.706 4.320 -0.120 0.000 0.252 48 K C 0.038 176.644 176.600 0.011 0.000 0.993 48 K CA -1.213 55.077 56.287 0.004 0.000 0.847 48 K CB 0.948 33.437 32.500 -0.018 0.000 1.340 48 K HN -0.140 nan 8.250 nan 0.000 0.446 49 N N 2.517 121.228 118.700 0.019 0.000 2.441 49 N HA 0.006 4.675 4.740 -0.120 0.000 0.251 49 N C -1.746 173.782 175.510 0.030 0.000 1.242 49 N CA -1.036 52.027 53.050 0.021 0.000 0.898 49 N CB 0.454 38.955 38.487 0.023 0.000 1.100 49 N HN 0.389 nan 8.380 nan 0.000 0.443 50 P HA -0.102 nan 4.420 nan 0.000 0.218 50 P C 0.379 177.709 177.300 0.050 0.000 1.146 50 P CA 1.254 64.360 63.100 0.010 0.000 0.813 50 P CB 0.211 31.888 31.700 -0.038 0.000 0.778 51 c N -0.809 117.835 118.600 0.072 0.000 2.855 51 c HA 0.202 4.700 4.570 -0.120 0.000 0.279 51 c C 1.156 175.306 174.090 0.100 0.000 1.270 51 c CA -0.369 56.033 56.329 0.121 0.000 1.702 51 c CB -1.693 40.883 42.510 0.109 0.000 1.949 51 c HN 0.178 nan 8.230 nan 0.000 0.618 52 D N 1.937 122.382 120.400 0.074 0.000 2.845 52 D HA 0.340 4.909 4.640 -0.120 0.000 0.235 52 D C -0.170 176.164 176.300 0.056 0.000 1.158 52 D CA 0.536 54.568 54.000 0.053 0.000 0.990 52 D CB -0.458 40.360 40.800 0.030 0.000 1.094 52 D HN 0.405 nan 8.370 nan 0.000 0.486 53 L N 1.161 122.436 121.223 0.087 0.000 2.376 53 L HA 0.550 4.818 4.340 -0.120 0.000 0.258 53 L C -0.479 176.452 176.870 0.101 0.000 1.013 53 L CA -1.047 53.853 54.840 0.100 0.000 0.822 53 L CB 2.251 44.421 42.059 0.184 0.000 1.388 53 L HN 0.081 nan 8.230 nan 0.000 0.413 54 D N 0.052 120.515 120.400 0.104 0.000 2.759 54 D HA 0.176 4.744 4.640 -0.120 0.000 0.321 54 D C 0.088 176.463 176.300 0.125 0.000 1.267 54 D CA -0.742 53.316 54.000 0.097 0.000 0.933 54 D CB 0.897 41.734 40.800 0.063 0.000 1.431 54 D HN 0.267 nan 8.370 nan 0.000 0.504 55 L N 0.295 121.581 121.223 0.106 0.000 2.265 55 L HA 0.239 4.507 4.340 -0.120 0.000 0.215 55 L C 1.904 178.845 176.870 0.119 0.000 1.117 55 L CA 2.332 57.236 54.840 0.107 0.000 0.782 55 L CB -0.776 41.341 42.059 0.098 0.000 0.914 55 L HN 0.722 nan 8.230 nan 0.000 0.441 56 G N -2.719 106.142 108.800 0.101 0.000 3.042 56 G HA2 -0.048 3.841 3.960 -0.120 0.000 0.212 56 G HA3 -0.048 3.841 3.960 -0.120 0.000 0.212 56 G C 1.451 176.417 174.900 0.109 0.000 1.166 56 G CA 0.538 45.697 45.100 0.099 0.000 0.767 56 G HN 0.398 nan 8.290 nan 0.000 0.546 57 S N 0.275 116.038 115.700 0.105 0.000 2.359 57 S HA -0.141 4.257 4.470 -0.120 0.000 0.224 57 S C 1.405 175.971 174.600 -0.057 0.000 1.035 57 S CA 0.976 59.164 58.200 -0.021 0.000 1.018 57 S CB -0.351 62.789 63.200 -0.100 0.000 0.876 57 S HN 0.535 nan 8.310 nan 0.000 0.448 58 Y N 1.633 122.084 120.300 0.251 0.000 2.583 58 Y HA 0.287 4.765 4.550 -0.120 0.000 0.294 58 Y C 1.746 177.872 175.900 0.376 0.000 1.170 58 Y CA -0.504 57.806 58.100 0.350 0.000 1.265 58 Y CB -0.154 38.652 38.460 0.576 0.000 1.119 58 Y HN 0.143 nan 8.280 nan 0.000 0.522 59 K N 0.772 121.376 120.400 0.341 0.000 2.034 59 K HA -0.256 3.992 4.320 -0.120 0.000 0.214 59 K C 0.948 177.688 176.600 0.233 0.000 1.051 59 K CA 2.421 58.867 56.287 0.265 0.000 0.931 59 K CB -0.076 32.511 32.500 0.144 0.000 0.715 59 K HN 0.254 nan 8.250 nan 0.000 0.446 60 D N 0.046 120.555 120.400 0.182 0.000 2.117 60 D HA -0.161 4.407 4.640 -0.120 0.000 0.197 60 D C 1.710 178.107 176.300 0.162 0.000 0.987 60 D CA 1.003 55.087 54.000 0.140 0.000 0.829 60 D CB -0.403 40.458 40.800 0.102 0.000 0.961 60 D HN 0.270 nan 8.370 nan 0.000 0.460 61 F N 0.776 120.778 119.950 0.087 0.000 2.095 61 F HA -0.213 4.241 4.527 -0.121 0.000 0.298 61 F C 2.016 177.779 175.800 -0.063 0.000 1.104 61 F CA 1.299 59.313 58.000 0.024 0.000 1.232 61 F CB -0.512 38.526 39.000 0.064 0.000 0.987 61 F HN -0.173 nan 8.300 nan 0.000 0.475 62 F N 0.571 120.499 119.950 -0.038 0.000 2.234 62 F HA -0.134 4.330 4.527 -0.105 0.000 0.299 62 F C 2.562 178.269 175.800 -0.155 0.000 1.087 62 F CA 1.747 59.621 58.000 -0.210 0.000 1.340 62 F CB -1.393 37.579 39.000 -0.047 0.000 1.031 62 F HN -0.086 nan 8.300 nan 0.000 0.500 63 T N -1.450 113.155 114.554 0.084 0.000 2.708 63 T HA -0.219 4.059 4.350 -0.120 0.000 0.266 63 T C 2.331 177.027 174.700 -0.007 0.000 1.037 63 T CA 1.732 63.862 62.100 0.051 0.000 1.146 63 T CB -0.555 68.350 68.868 0.060 0.000 0.865 63 T HN 0.218 nan 8.240 nan 0.000 0.435 64 S N 0.674 116.345 115.700 -0.050 0.000 2.382 64 S HA 0.020 4.418 4.470 -0.120 0.000 0.228 64 S C 2.104 176.624 174.600 -0.133 0.000 1.027 64 S CA 1.110 59.271 58.200 -0.065 0.000 0.991 64 S CB -0.340 62.839 63.200 -0.035 0.000 0.823 64 S HN 0.517 nan 8.310 nan 0.000 0.469 65 A N 0.041 122.681 122.820 -0.300 0.000 2.251 65 A HA 0.304 4.552 4.320 -0.120 0.000 0.209 65 A C 0.935 178.426 177.584 -0.154 0.000 1.187 65 A CA 0.000 51.839 52.037 -0.329 0.000 0.823 65 A CB -0.190 18.355 19.000 -0.758 0.000 0.846 65 A HN 0.507 nan 8.150 nan 0.000 0.486 66 Q N 1.194 120.959 119.800 -0.060 0.000 2.304 66 Q HA 0.345 4.613 4.340 -0.120 0.000 0.260 66 Q C -0.435 175.581 176.000 0.026 0.000 0.965 66 Q CA 0.552 56.369 55.803 0.024 0.000 0.898 66 Q CB 0.315 29.098 28.738 0.074 0.000 1.196 66 Q HN 0.608 nan 8.270 nan 0.000 0.402 67 Q N 2.124 121.951 119.800 0.044 0.000 2.226 67 Q HA 0.359 4.627 4.340 -0.120 0.000 0.256 67 Q C -0.745 175.286 176.000 0.051 0.000 0.962 67 Q CA -0.794 55.036 55.803 0.046 0.000 0.887 67 Q CB 1.607 30.377 28.738 0.053 0.000 1.282 67 Q HN 0.575 nan 8.270 nan 0.000 0.449 68 Q N 1.252 121.074 119.800 0.038 0.000 2.332 68 Q HA 0.273 4.542 4.340 -0.120 0.000 0.263 68 Q C -0.863 175.150 176.000 0.020 0.000 0.979 68 Q CA 0.077 55.894 55.803 0.023 0.000 0.885 68 Q CB 0.665 29.413 28.738 0.016 0.000 1.218 68 Q HN 0.398 nan 8.270 nan 0.000 0.405 69 L N 4.208 125.430 121.223 -0.002 0.000 2.331 69 L HA 0.493 4.761 4.340 -0.120 0.000 0.275 69 L C -1.993 174.862 176.870 -0.024 0.000 1.022 69 L CA -2.418 52.416 54.840 -0.011 0.000 0.812 69 L CB 1.057 43.083 42.059 -0.054 0.000 1.257 69 L HN 0.460 nan 8.230 nan 0.000 0.435 70 P HA -0.014 nan 4.420 nan 0.000 0.263 70 P C -0.712 176.568 177.300 -0.033 0.000 1.195 70 P CA -0.126 62.962 63.100 -0.020 0.000 0.762 70 P CB 0.687 32.378 31.700 -0.014 0.000 0.799 71 K N 3.845 124.227 120.400 -0.031 0.000 2.436 71 K HA -0.054 4.194 4.320 -0.120 0.000 0.275 71 K C 0.726 177.308 176.600 -0.030 0.000 0.999 71 K CA 0.019 56.286 56.287 -0.033 0.000 0.980 71 K CB -0.077 32.408 32.500 -0.025 0.000 0.919 71 K HN 0.392 nan 8.250 nan 0.000 0.484 72 N N 2.158 120.844 118.700 -0.024 0.000 2.863 72 N HA -0.183 4.485 4.740 -0.120 0.000 0.245 72 N C -0.480 175.045 175.510 0.025 0.000 1.001 72 N CA 1.328 54.377 53.050 -0.003 0.000 0.901 72 N CB -0.609 37.872 38.487 -0.010 0.000 1.124 72 N HN 0.676 nan 8.380 nan 0.000 0.582 73 K N 0.165 120.570 120.400 0.010 0.000 2.402 73 K HA 0.232 4.481 4.320 -0.120 0.000 0.204 73 K C 0.112 176.785 176.600 0.122 0.000 1.056 73 K CA -0.018 56.303 56.287 0.056 0.000 1.069 73 K CB 1.392 33.870 32.500 -0.037 0.000 0.888 73 K HN -0.077 nan 8.250 nan 0.000 0.546 74 V N 2.809 122.718 119.914 -0.009 0.000 2.555 74 V HA 0.178 4.226 4.120 -0.120 0.000 0.286 74 V C 0.070 176.038 176.094 -0.211 0.000 1.044 74 V CA 0.023 62.225 62.300 -0.163 0.000 1.026 74 V CB 1.038 32.615 31.823 -0.411 0.000 0.981 74 V HN 0.233 nan 8.190 nan 0.000 0.480 75 M N 5.367 124.843 119.600 -0.205 0.000 2.465 75 M HA 0.663 5.071 4.480 -0.120 0.000 0.316 75 M C -1.917 174.252 176.300 -0.218 0.000 1.121 75 M CA -0.346 54.825 55.300 -0.215 0.000 0.934 75 M CB 1.912 34.405 32.600 -0.179 0.000 1.692 75 M HN 0.464 nan 8.290 nan 0.000 0.444 76 F N 3.122 123.244 119.950 0.287 0.000 2.556 76 F HA 0.789 5.290 4.527 -0.042 0.000 0.327 76 F C -0.774 175.279 175.800 0.421 0.000 1.059 76 F CA -0.358 57.856 58.000 0.357 0.000 0.953 76 F CB 1.625 40.818 39.000 0.323 0.000 1.227 76 F HN 0.622 nan 8.300 nan 0.000 0.478 77 W N -0.244 121.321 121.300 0.443 0.000 3.217 77 W HA 0.746 5.343 4.660 -0.105 0.000 0.323 77 W C -2.061 174.629 176.519 0.285 0.000 1.216 77 W CA -1.277 56.206 57.345 0.230 0.000 1.194 77 W CB 1.319 30.791 29.460 0.020 0.000 1.397 77 W HN 0.368 nan 8.180 nan 0.000 0.537 78 S N 0.894 116.771 115.700 0.296 0.000 2.672 78 S HA 0.545 4.943 4.470 -0.120 0.000 0.291 78 S C 0.512 175.276 174.600 0.272 0.000 1.145 78 S CA 0.082 58.394 58.200 0.188 0.000 1.013 78 S CB 1.254 64.581 63.200 0.211 0.000 1.017 78 S HN 1.530 nan 8.310 nan 0.000 0.487 79 G N 1.477 110.493 108.800 0.360 0.000 2.168 79 G HA2 -0.244 3.644 3.960 -0.120 0.000 0.257 79 G HA3 -0.244 3.644 3.960 -0.120 0.000 0.257 79 G C 0.321 175.393 174.900 0.288 0.000 0.997 79 G CA 0.495 45.775 45.100 0.300 0.000 0.708 79 G HN 1.669 nan 8.290 nan 0.000 0.520 80 V N -4.025 116.127 119.914 0.397 0.000 2.793 80 V HA 0.540 4.588 4.120 -0.120 0.000 0.361 80 V C 1.206 177.288 176.094 -0.020 0.000 1.298 80 V CA -0.080 62.320 62.300 0.168 0.000 1.343 80 V CB -0.557 31.319 31.823 0.089 0.000 1.410 80 V HN 0.323 nan 8.190 nan 0.000 0.656 81 Y N 2.094 122.243 120.300 -0.252 0.000 2.040 81 Y HA -0.255 4.224 4.550 -0.119 0.000 0.275 81 Y C 2.064 177.783 175.900 -0.303 0.000 1.171 81 Y CA 2.832 60.514 58.100 -0.696 0.000 1.123 81 Y CB -0.009 38.115 38.460 -0.560 0.000 0.963 81 Y HN 0.468 nan 8.280 nan 0.000 0.493 82 D N -0.304 120.174 120.400 0.131 0.000 2.097 82 D HA -0.152 4.416 4.640 -0.120 0.000 0.195 82 D C 2.021 178.326 176.300 0.009 0.000 0.989 82 D CA 1.805 55.867 54.000 0.103 0.000 0.827 82 D CB -0.337 40.511 40.800 0.079 0.000 0.966 82 D HN 0.475 nan 8.370 nan 0.000 0.456 83 E N 0.759 120.947 120.200 -0.020 0.000 2.077 83 E HA -0.074 4.204 4.350 -0.120 0.000 0.193 83 E C 2.042 178.607 176.600 -0.058 0.000 0.989 83 E CA 1.260 57.642 56.400 -0.030 0.000 0.800 83 E CB -0.318 29.358 29.700 -0.039 0.000 0.746 83 E HN 0.248 nan 8.360 nan 0.000 0.452 84 A N 0.454 123.172 122.820 -0.170 0.000 1.898 84 A HA -0.198 4.050 4.320 -0.120 0.000 0.216 84 A C 1.683 179.055 177.584 -0.353 0.000 1.181 84 A CA 1.763 53.645 52.037 -0.258 0.000 0.620 84 A CB -0.738 17.997 19.000 -0.440 0.000 0.819 84 A HN 0.288 nan 8.150 nan 0.000 0.442 85 H N -0.340 118.493 119.070 -0.395 0.000 2.428 85 H HA -0.025 4.460 4.556 -0.119 0.000 0.296 85 H C 1.482 176.755 175.328 -0.091 0.000 1.062 85 H CA 1.317 57.186 56.048 -0.298 0.000 1.350 85 H CB 0.024 29.508 29.762 -0.463 0.000 1.403 85 H HN 0.398 nan 8.280 nan 0.000 0.533 86 D N -0.420 120.011 120.400 0.052 0.000 2.144 86 D HA -0.168 4.401 4.640 -0.120 0.000 0.200 86 D C 1.771 178.150 176.300 0.130 0.000 0.978 86 D CA 0.874 54.926 54.000 0.085 0.000 0.833 86 D CB -0.274 40.572 40.800 0.078 0.000 0.961 86 D HN 0.353 nan 8.370 nan 0.000 0.470 87 Y N 1.518 121.809 120.300 -0.015 0.000 2.220 87 Y HA -0.014 4.463 4.550 -0.122 0.000 0.291 87 Y C 2.186 178.136 175.900 0.083 0.000 1.129 87 Y CA 1.135 59.250 58.100 0.025 0.000 1.161 87 Y CB -0.523 37.936 38.460 -0.003 0.000 0.997 87 Y HN -0.072 nan 8.280 nan 0.000 0.522 88 A N 0.187 123.002 122.820 -0.009 0.000 1.972 88 A HA -0.194 4.054 4.320 -0.120 0.000 0.219 88 A C 1.173 178.748 177.584 -0.016 0.000 1.169 88 A CA 1.138 53.171 52.037 -0.006 0.000 0.635 88 A CB -0.938 18.047 19.000 -0.025 0.000 0.810 88 A HN 0.692 nan 8.150 nan 0.000 0.446 89 N N -0.957 117.751 118.700 0.014 0.000 2.681 89 N HA -0.172 4.497 4.740 -0.120 0.000 0.259 89 N C -0.399 175.147 175.510 0.061 0.000 1.066 89 N CA 0.366 53.437 53.050 0.034 0.000 0.717 89 N CB -1.366 37.123 38.487 0.003 0.000 0.885 89 N HN 0.440 nan 8.380 nan 0.000 0.547 90 T N -0.328 114.300 114.554 0.123 0.000 3.795 90 T HA -0.167 4.111 4.350 -0.120 0.000 0.370 90 T C 1.290 176.157 174.700 0.279 0.000 0.761 90 T CA 1.737 63.970 62.100 0.223 0.000 1.923 90 T CB -1.873 67.069 68.868 0.122 0.000 1.795 90 T HN 1.368 nan 8.240 nan 0.000 0.762 91 G N 0.738 109.663 108.800 0.208 0.000 2.179 91 G HA2 -0.425 3.464 3.960 -0.120 0.000 0.260 91 G HA3 -0.425 3.464 3.960 -0.120 0.000 0.260 91 G C 0.893 175.828 174.900 0.059 0.000 0.977 91 G CA 1.143 46.343 45.100 0.166 0.000 0.641 91 G HN 0.978 nan 8.290 nan 0.000 0.533 92 R N 0.338 120.846 120.500 0.014 0.000 2.062 92 R HA 0.224 4.492 4.340 -0.120 0.000 0.229 92 R C 2.221 178.444 176.300 -0.129 0.000 1.128 92 R CA 1.605 57.677 56.100 -0.047 0.000 0.960 92 R CB -0.341 29.930 30.300 -0.047 0.000 0.855 92 R HN 0.374 nan 8.270 nan 0.000 0.432 93 K N -1.237 119.048 120.400 -0.192 0.000 2.190 93 K HA 0.133 4.381 4.320 -0.120 0.000 0.202 93 K C -0.521 175.695 176.600 -0.640 0.000 1.045 93 K CA 0.405 56.438 56.287 -0.423 0.000 0.976 93 K CB 0.434 32.652 32.500 -0.470 0.000 0.849 93 K HN 0.086 nan 8.250 nan 0.000 0.468 94 Y N -0.299 119.910 120.300 -0.153 0.000 2.615 94 Y HA 0.370 4.849 4.550 -0.118 0.000 0.341 94 Y C -0.512 175.350 175.900 -0.063 0.000 1.089 94 Y CA -1.350 56.681 58.100 -0.115 0.000 1.049 94 Y CB 1.328 39.701 38.460 -0.144 0.000 1.296 94 Y HN -0.193 nan 8.280 nan 0.000 0.470 95 I N 1.717 122.377 120.570 0.149 0.000 2.392 95 I HA 0.371 4.470 4.170 -0.120 0.000 0.295 95 I C 0.320 176.514 176.117 0.129 0.000 0.985 95 I CA -0.467 60.898 61.300 0.109 0.000 1.221 95 I CB 1.398 39.454 38.000 0.092 0.000 1.366 95 I HN 0.775 nan 8.210 nan 0.000 0.467 96 T N 2.738 117.343 114.554 0.085 0.000 2.938 96 T HA 0.369 4.647 4.350 -0.120 0.000 0.285 96 T C 0.907 175.581 174.700 -0.045 0.000 1.028 96 T CA -0.697 61.441 62.100 0.065 0.000 1.005 96 T CB 1.414 70.243 68.868 -0.066 0.000 1.157 96 T HN 0.336 nan 8.240 nan 0.000 0.550 97 L N 0.529 121.577 121.223 -0.292 0.000 2.127 97 L HA 0.061 4.329 4.340 -0.120 0.000 0.211 97 L C 1.999 178.871 176.870 0.004 0.000 1.089 97 L CA 1.907 56.415 54.840 -0.554 0.000 0.757 97 L CB -1.176 40.632 42.059 -0.419 0.000 0.899 97 L HN 0.756 nan 8.230 nan 0.000 0.434 98 E N -0.335 119.984 120.200 0.198 0.000 2.511 98 E HA -0.084 4.194 4.350 -0.120 0.000 0.196 98 E C 1.376 178.156 176.600 0.302 0.000 1.066 98 E CA 0.646 57.228 56.400 0.302 0.000 0.871 98 E CB -0.219 29.670 29.700 0.315 0.000 0.863 98 E HN 0.565 nan 8.360 nan 0.000 0.520 99 D N -0.154 120.335 120.400 0.147 0.000 2.366 99 D HA -0.022 4.546 4.640 -0.120 0.000 0.205 99 D C 0.690 176.841 176.300 -0.250 0.000 1.022 99 D CA 0.510 54.446 54.000 -0.106 0.000 0.868 99 D CB 0.150 40.797 40.800 -0.256 0.000 0.953 99 D HN 0.230 nan 8.370 nan 0.000 0.514 100 T N -0.748 113.786 114.554 -0.033 0.000 2.828 100 T HA 0.102 4.380 4.350 -0.120 0.000 0.290 100 T C 1.447 176.077 174.700 -0.115 0.000 1.019 100 T CA -0.705 61.383 62.100 -0.021 0.000 1.031 100 T CB 1.622 70.521 68.868 0.052 0.000 1.001 100 T HN -0.174 nan 8.240 nan 0.000 0.531 101 L N 2.116 123.092 121.223 -0.412 0.000 1.990 101 L HA 0.057 4.325 4.340 -0.120 0.000 0.213 101 L C -0.589 176.112 176.870 -0.281 0.000 1.072 101 L CA 2.004 56.351 54.840 -0.821 0.000 0.755 101 L CB -1.522 40.126 42.059 -0.686 0.000 0.889 101 L HN 0.626 nan 8.230 nan 0.000 0.432 102 P HA -0.072 nan 4.420 nan 0.000 0.219 102 P C 1.651 179.124 177.300 0.288 0.000 1.150 102 P CA 1.870 65.053 63.100 0.138 0.000 0.814 102 P CB -0.342 31.453 31.700 0.158 0.000 0.787 103 G N -0.863 108.128 108.800 0.319 0.000 2.402 103 G HA2 -0.284 3.604 3.960 -0.120 0.000 0.216 103 G HA3 -0.284 3.604 3.960 -0.120 0.000 0.216 103 G C 1.644 176.835 174.900 0.485 0.000 1.162 103 G CA 0.410 45.839 45.100 0.548 0.000 0.777 103 G HN 0.201 nan 8.290 nan 0.000 0.539 104 Y N 0.985 121.404 120.300 0.198 0.000 2.181 104 Y HA -0.073 4.404 4.550 -0.121 0.000 0.288 104 Y C 2.913 178.886 175.900 0.122 0.000 1.146 104 Y CA 1.851 60.074 58.100 0.205 0.000 1.164 104 Y CB -0.088 38.542 38.460 0.282 0.000 0.982 104 Y HN 0.130 nan 8.280 nan 0.000 0.515 105 M N -0.995 118.727 119.600 0.202 0.000 2.117 105 M HA -0.197 4.211 4.480 -0.120 0.000 0.262 105 M C 1.161 177.398 176.300 -0.105 0.000 1.065 105 M CA 1.216 56.475 55.300 -0.068 0.000 1.114 105 M CB -0.144 32.211 32.600 -0.408 0.000 1.361 105 M HN 0.229 nan 8.290 nan 0.000 0.408 106 L N -0.727 120.522 121.223 0.043 0.000 2.640 106 L HA 0.176 4.444 4.340 -0.120 0.000 0.230 106 L C 0.468 177.601 176.870 0.439 0.000 1.123 106 L CA 0.137 55.015 54.840 0.064 0.000 0.900 106 L CB -1.463 40.449 42.059 -0.245 0.000 1.146 106 L HN 0.210 nan 8.230 nan 0.000 0.484 107 N N 0.926 119.901 118.700 0.458 0.000 2.359 107 N HA -0.107 4.562 4.740 -0.120 0.000 0.261 107 N C 0.975 176.600 175.510 0.192 0.000 1.267 107 N CA 1.023 54.295 53.050 0.370 0.000 0.864 107 N CB 0.479 39.088 38.487 0.202 0.000 1.063 107 N HN 0.153 nan 8.380 nan 0.000 0.474 108 S N -0.291 115.507 115.700 0.163 0.000 2.929 108 S HA -0.213 4.185 4.470 -0.120 0.000 0.271 108 S C 0.297 174.989 174.600 0.153 0.000 1.295 108 S CA 0.693 58.942 58.200 0.082 0.000 1.277 108 S CB -1.720 61.480 63.200 -0.000 0.000 1.557 108 S HN 0.547 nan 8.310 nan 0.000 0.666 109 L N 1.148 122.538 121.223 0.278 0.000 2.439 109 L HA 0.669 4.938 4.340 -0.120 0.000 0.259 109 L C 0.304 177.411 176.870 0.396 0.000 1.129 109 L CA -0.732 54.295 54.840 0.311 0.000 0.803 109 L CB 0.773 43.009 42.059 0.295 0.000 1.161 109 L HN 0.039 nan 8.230 nan 0.000 0.462 110 V N 0.564 120.684 119.914 0.342 0.000 2.577 110 V HA 0.499 4.548 4.120 -0.120 0.000 0.303 110 V C -1.118 175.135 176.094 0.264 0.000 1.042 110 V CA -0.407 61.987 62.300 0.157 0.000 0.872 110 V CB 1.486 33.338 31.823 0.049 0.000 0.998 110 V HN 0.882 nan 8.190 nan 0.000 0.423 111 W N 4.392 125.616 121.300 -0.126 0.000 3.066 111 W HA 0.808 5.394 4.660 -0.123 0.000 0.330 111 W C -1.143 175.197 176.519 -0.297 0.000 1.253 111 W CA -1.032 56.217 57.345 -0.160 0.000 1.187 111 W CB 0.988 30.319 29.460 -0.215 0.000 1.434 111 W HN 0.829 nan 8.180 nan 0.000 0.572 112 c N 0.732 119.295 118.600 -0.062 0.000 3.307 112 c HA 0.960 5.458 4.570 -0.120 0.000 0.333 112 c C 0.448 174.667 174.090 0.215 0.000 1.291 112 c CA -0.140 56.112 56.329 -0.128 0.000 1.273 112 c CB 1.309 43.688 42.510 -0.218 0.000 1.580 112 c HN 1.442 nan 8.230 nan 0.000 0.481 113 G N 0.690 109.650 108.800 0.267 0.000 2.547 113 G HA2 0.673 4.562 3.960 -0.120 0.000 0.291 113 G HA3 0.673 4.562 3.960 -0.120 0.000 0.291 113 G C -0.988 173.960 174.900 0.079 0.000 1.211 113 G CA -0.247 45.018 45.100 0.275 0.000 0.950 113 G HN 1.275 nan 8.290 nan 0.000 0.504 114 Q N -1.311 118.486 119.800 -0.006 0.000 2.435 114 Q HA 0.442 4.710 4.340 -0.120 0.000 0.282 114 Q C 0.246 176.209 176.000 -0.062 0.000 1.020 114 Q CA -1.030 54.752 55.803 -0.036 0.000 0.820 114 Q CB 2.050 30.757 28.738 -0.052 0.000 1.436 114 Q HN 0.410 nan 8.270 nan 0.000 0.395 115 R N 0.375 120.874 120.500 -0.001 0.000 2.090 115 R HA 0.106 4.375 4.340 -0.120 0.000 0.228 115 R C 0.569 176.944 176.300 0.125 0.000 1.110 115 R CA 1.243 57.384 56.100 0.068 0.000 0.973 115 R CB -0.021 30.317 30.300 0.063 0.000 0.869 115 R HN 0.703 nan 8.270 nan 0.000 0.440 116 A N 1.807 124.660 122.820 0.055 0.000 2.386 116 A HA 0.040 4.289 4.320 -0.120 0.000 0.248 116 A C 0.070 177.697 177.584 0.072 0.000 1.082 116 A CA -0.476 51.609 52.037 0.080 0.000 0.789 116 A CB 0.149 19.167 19.000 0.030 0.000 1.025 116 A HN 0.273 nan 8.150 nan 0.000 0.490 117 N N 1.384 120.196 118.700 0.186 0.000 2.345 117 N HA 0.003 4.672 4.740 -0.120 0.000 0.243 117 N C -1.621 173.896 175.510 0.013 0.000 1.246 117 N CA -0.579 52.602 53.050 0.218 0.000 0.863 117 N CB 0.776 39.403 38.487 0.233 0.000 1.096 117 N HN 0.391 nan 8.380 nan 0.000 0.446 118 P HA 0.139 nan 4.420 nan 0.000 0.255 118 P C 0.488 177.680 177.300 -0.180 0.000 1.301 118 P CA 0.464 63.604 63.100 0.068 0.000 0.817 118 P CB 0.029 31.795 31.700 0.110 0.000 1.259 119 G N -0.107 108.316 108.800 -0.629 0.000 2.175 119 G HA2 -0.226 3.663 3.960 -0.120 0.000 0.244 119 G HA3 -0.226 3.663 3.960 -0.120 0.000 0.244 119 G C -0.173 174.522 174.900 -0.341 0.000 0.982 119 G CA 0.102 44.437 45.100 -1.276 0.000 0.641 119 G HN 0.506 nan 8.290 nan 0.000 0.527 120 F N -0.883 118.972 119.950 -0.159 0.000 2.613 120 F HA 0.777 5.233 4.527 -0.119 0.000 0.310 120 F C -0.935 174.913 175.800 0.079 0.000 1.085 120 F CA -2.719 55.340 58.000 0.099 0.000 0.945 120 F CB 1.003 40.263 39.000 0.433 0.000 1.298 120 F HN -0.062 nan 8.300 nan 0.000 0.455 121 N N 1.860 120.603 118.700 0.071 0.000 2.426 121 N HA 0.182 4.850 4.740 -0.120 0.000 0.257 121 N C -0.036 175.460 175.510 -0.023 0.000 1.002 121 N CA -0.030 52.980 53.050 -0.066 0.000 0.942 121 N CB 1.090 39.568 38.487 -0.015 0.000 1.112 121 N HN 0.894 nan 8.380 nan 0.000 0.499 122 E N 2.103 122.208 120.200 -0.158 0.000 2.479 122 E HA 0.010 4.288 4.350 -0.120 0.000 0.193 122 E C 0.433 177.032 176.600 -0.002 0.000 1.049 122 E CA 0.557 56.936 56.400 -0.035 0.000 0.870 122 E CB 0.647 30.284 29.700 -0.105 0.000 0.944 122 E HN 0.535 nan 8.360 nan 0.000 0.492 123 K N 0.003 120.388 120.400 -0.024 0.000 2.306 123 K HA 0.175 4.423 4.320 -0.120 0.000 0.200 123 K C 0.245 176.840 176.600 -0.008 0.000 1.083 123 K CA 0.175 56.454 56.287 -0.013 0.000 0.959 123 K CB 1.479 33.964 32.500 -0.025 0.000 0.994 123 K HN -0.134 nan 8.250 nan 0.000 0.492 124 V N 0.358 120.263 119.914 -0.016 0.000 2.969 124 V HA 0.372 4.420 4.120 -0.120 0.000 0.304 124 V C -1.818 174.250 176.094 -0.044 0.000 1.192 124 V CA -0.896 61.389 62.300 -0.024 0.000 0.962 124 V CB 1.768 33.576 31.823 -0.025 0.000 1.045 124 V HN 0.211 nan 8.190 nan 0.000 0.428 125 c N 6.943 125.499 118.600 -0.072 0.000 2.561 125 c HA 0.701 5.200 4.570 -0.120 0.000 0.319 125 c C -2.413 171.587 174.090 -0.149 0.000 1.198 125 c CA -1.053 55.191 56.329 -0.143 0.000 1.665 125 c CB 2.100 44.476 42.510 -0.223 0.000 2.258 125 c HN 0.830 nan 8.230 nan 0.000 0.493 126 P HA 0.105 nan 4.420 nan 0.000 0.269 126 P C -0.319 176.932 177.300 -0.083 0.000 1.215 126 P CA 0.373 63.411 63.100 -0.103 0.000 0.780 126 P CB 0.631 32.292 31.700 -0.064 0.000 0.898 127 D N 0.613 121.018 120.400 0.008 0.000 2.407 127 D HA -0.076 4.492 4.640 -0.120 0.000 0.234 127 D C 0.596 177.000 176.300 0.173 0.000 1.029 127 D CA 0.362 54.397 54.000 0.059 0.000 0.937 127 D CB -0.692 40.140 40.800 0.054 0.000 0.882 127 D HN 0.227 nan 8.370 nan 0.000 0.531 128 F N -0.239 119.709 119.950 -0.003 0.000 2.834 128 F HA -0.398 4.060 4.527 -0.116 0.000 0.433 128 F C 1.459 177.271 175.800 0.021 0.000 0.584 128 F CA 1.074 59.077 58.000 0.005 0.000 0.852 128 F CB -0.626 38.378 39.000 0.006 0.000 1.537 128 F HN 0.123 nan 8.300 nan 0.000 0.276 129 K N -0.347 120.174 120.400 0.202 0.000 2.459 129 K HA 0.112 4.360 4.320 -0.120 0.000 0.193 129 K C 1.852 178.506 176.600 0.090 0.000 1.030 129 K CA 1.292 57.642 56.287 0.105 0.000 1.026 129 K CB -0.718 31.830 32.500 0.081 0.000 0.809 129 K HN 0.630 nan 8.250 nan 0.000 0.504 130 T N -2.566 112.060 114.554 0.120 0.000 3.051 130 T HA 0.063 4.342 4.350 -0.120 0.000 0.255 130 T C 1.126 175.888 174.700 0.103 0.000 1.085 130 T CA -0.195 61.960 62.100 0.091 0.000 1.109 130 T CB -0.210 68.704 68.868 0.076 0.000 0.921 130 T HN -0.003 nan 8.240 nan 0.000 0.488 131 c N 3.920 122.617 118.600 0.163 0.000 2.405 131 c HA 0.610 5.108 4.570 -0.120 0.000 0.365 131 c C -1.888 172.243 174.090 0.068 0.000 1.233 131 c CA -1.741 54.680 56.329 0.154 0.000 2.230 131 c CB 1.133 43.828 42.510 0.310 0.000 2.443 131 c HN 0.443 nan 8.230 nan 0.000 0.556 132 P HA 0.006 nan 4.420 nan 0.000 0.271 132 P C 0.888 178.175 177.300 -0.020 0.000 1.233 132 P CA 0.203 63.312 63.100 0.014 0.000 0.789 132 P CB 0.476 32.188 31.700 0.021 0.000 0.951 133 V N 1.339 121.233 119.914 -0.033 0.000 2.332 133 V HA -0.271 3.777 4.120 -0.120 0.000 0.248 133 V C 2.457 178.525 176.094 -0.044 0.000 1.055 133 V CA 2.541 64.805 62.300 -0.059 0.000 1.038 133 V CB -1.180 30.609 31.823 -0.057 0.000 0.651 133 V HN 0.672 nan 8.190 nan 0.000 0.450 134 Q N 0.366 120.162 119.800 -0.006 0.000 2.291 134 Q HA -0.103 4.166 4.340 -0.120 0.000 0.206 134 Q C 1.976 178.006 176.000 0.050 0.000 0.976 134 Q CA 2.174 57.997 55.803 0.033 0.000 0.875 134 Q CB -0.601 28.161 28.738 0.040 0.000 0.927 134 Q HN 0.683 nan 8.270 nan 0.000 0.450 135 A N 1.636 124.476 122.820 0.034 0.000 1.871 135 A HA -0.019 4.229 4.320 -0.120 0.000 0.211 135 A C 2.290 179.869 177.584 -0.008 0.000 1.207 135 A CA 0.820 52.911 52.037 0.090 0.000 0.620 135 A CB -0.493 18.585 19.000 0.131 0.000 0.860 135 A HN 0.319 nan 8.150 nan 0.000 0.450 136 R N 0.336 120.648 120.500 -0.314 0.000 2.103 136 R HA -0.177 4.091 4.340 -0.120 0.000 0.242 136 R C 1.145 177.114 176.300 -0.552 0.000 1.142 136 R CA 1.995 57.419 56.100 -1.126 0.000 0.960 136 R CB -0.195 29.645 30.300 -0.767 0.000 0.858 136 R HN 0.652 nan 8.270 nan 0.000 0.439 137 E N -0.405 119.715 120.200 -0.133 0.000 2.463 137 E HA -0.007 4.271 4.350 -0.120 0.000 0.193 137 E C 1.368 178.033 176.600 0.108 0.000 1.041 137 E CA 0.026 56.479 56.400 0.088 0.000 0.879 137 E CB 0.547 30.247 29.700 -0.001 0.000 0.997 137 E HN 0.228 nan 8.360 nan 0.000 0.478 138 S N 0.796 116.591 115.700 0.158 0.000 2.368 138 S HA -0.238 4.160 4.470 -0.120 0.000 0.226 138 S C 1.636 176.412 174.600 0.293 0.000 1.044 138 S CA 1.382 59.736 58.200 0.257 0.000 1.062 138 S CB -0.158 63.278 63.200 0.393 0.000 0.931 138 S HN 0.430 nan 8.310 nan 0.000 0.440 139 F N 0.072 120.094 119.950 0.120 0.000 2.094 139 F HA 0.118 4.578 4.527 -0.112 0.000 0.291 139 F C 1.799 177.493 175.800 -0.176 0.000 1.109 139 F CA 1.448 59.332 58.000 -0.193 0.000 1.221 139 F CB -0.715 38.004 39.000 -0.469 0.000 1.014 139 F HN 0.288 nan 8.300 nan 0.000 0.473 140 W N 0.505 121.944 121.300 0.232 0.000 2.465 140 W HA 0.042 4.625 4.660 -0.129 0.000 0.268 140 W C 2.534 179.035 176.519 -0.030 0.000 1.242 140 W CA 0.969 58.360 57.345 0.077 0.000 1.248 140 W CB -0.946 28.573 29.460 0.099 0.000 1.118 140 W HN 0.173 nan 8.180 nan 0.000 0.587 141 G N -0.074 108.722 108.800 -0.007 0.000 2.394 141 G HA2 -0.256 3.633 3.960 -0.120 0.000 0.215 141 G HA3 -0.256 3.633 3.960 -0.120 0.000 0.215 141 G C 1.378 175.811 174.900 -0.778 0.000 1.165 141 G CA 1.112 45.630 45.100 -0.971 0.000 0.784 141 G HN 0.122 nan 8.290 nan 0.000 0.535 142 M N 1.453 120.719 119.600 -0.557 0.000 2.200 142 M HA 0.333 4.742 4.480 -0.120 0.000 0.265 142 M C 2.607 178.289 176.300 -1.030 0.000 1.066 142 M CA 1.302 56.249 55.300 -0.587 0.000 1.127 142 M CB -0.357 32.051 32.600 -0.321 0.000 1.379 142 M HN 0.205 nan 8.290 nan 0.000 0.420 143 A N -1.068 120.921 122.820 -1.385 0.000 1.883 143 A HA -0.153 4.095 4.320 -0.120 0.000 0.217 143 A C 2.283 179.664 177.584 -0.338 0.000 1.186 143 A CA 2.301 53.621 52.037 -1.194 0.000 0.624 143 A CB -1.209 17.431 19.000 -0.599 0.000 0.822 143 A HN 0.546 nan 8.150 nan 0.000 0.444 144 S N 0.021 115.658 115.700 -0.105 0.000 2.382 144 S HA -0.103 4.295 4.470 -0.120 0.000 0.228 144 S C 2.291 176.995 174.600 0.174 0.000 1.027 144 S CA 1.398 59.700 58.200 0.170 0.000 0.991 144 S CB -0.266 63.103 63.200 0.282 0.000 0.823 144 S HN 0.654 nan 8.310 nan 0.000 0.469 145 S N 0.970 116.673 115.700 0.005 0.000 2.368 145 S HA -0.072 4.326 4.470 -0.120 0.000 0.224 145 S C 2.132 176.778 174.600 0.076 0.000 1.029 145 S CA 1.158 59.387 58.200 0.049 0.000 0.988 145 S CB -0.443 62.753 63.200 -0.006 0.000 0.838 145 S HN 0.538 nan 8.310 nan 0.000 0.462 146 S N 0.175 115.872 115.700 -0.005 0.000 2.368 146 S HA -0.126 4.272 4.470 -0.120 0.000 0.224 146 S C 1.738 176.458 174.600 0.201 0.000 1.029 146 S CA 1.011 59.256 58.200 0.076 0.000 0.988 146 S CB -0.527 62.672 63.200 -0.001 0.000 0.838 146 S HN 0.585 nan 8.310 nan 0.000 0.462 147 Y N 2.209 122.548 120.300 0.065 0.000 2.128 147 Y HA -0.102 4.376 4.550 -0.119 0.000 0.284 147 Y C 2.409 178.424 175.900 0.192 0.000 1.154 147 Y CA 1.513 59.688 58.100 0.124 0.000 1.149 147 Y CB -1.051 37.499 38.460 0.149 0.000 0.976 147 Y HN 0.295 nan 8.280 nan 0.000 0.505 148 A N -0.857 122.119 122.820 0.259 0.000 1.933 148 A HA -0.253 3.996 4.320 -0.120 0.000 0.218 148 A C 2.060 179.700 177.584 0.092 0.000 1.175 148 A CA 1.861 54.023 52.037 0.208 0.000 0.628 148 A CB -1.339 17.747 19.000 0.144 0.000 0.814 148 A HN 0.736 nan 8.150 nan 0.000 0.444 149 H N 0.164 119.260 119.070 0.043 0.000 2.457 149 H HA -0.014 4.457 4.556 -0.141 0.000 0.297 149 H C 1.713 177.049 175.328 0.013 0.000 1.092 149 H CA 1.775 57.839 56.048 0.028 0.000 1.309 149 H CB -0.002 29.780 29.762 0.032 0.000 1.382 149 H HN 0.397 nan 8.280 nan 0.000 0.535 150 S N -0.253 115.409 115.700 -0.063 0.000 2.575 150 S HA 0.337 4.735 4.470 -0.120 0.000 0.215 150 S C 0.730 175.246 174.600 -0.141 0.000 0.966 150 S CA 0.164 58.300 58.200 -0.107 0.000 0.911 150 S CB 0.131 63.324 63.200 -0.012 0.000 0.780 150 S HN 0.602 nan 8.310 nan 0.000 0.514 151 A N 2.037 124.760 122.820 -0.162 0.000 2.425 151 A HA 0.445 4.693 4.320 -0.120 0.000 0.249 151 A C 0.188 177.701 177.584 -0.118 0.000 1.084 151 A CA -0.021 51.918 52.037 -0.164 0.000 0.781 151 A CB 0.319 19.244 19.000 -0.125 0.000 1.019 151 A HN 0.403 nan 8.150 nan 0.000 0.490 152 E N 0.644 120.784 120.200 -0.101 0.000 2.314 152 E HA 0.552 4.830 4.350 -0.120 0.000 0.272 152 E C 0.370 176.934 176.600 -0.060 0.000 0.884 152 E CA -0.252 56.104 56.400 -0.073 0.000 0.753 152 E CB 1.960 31.626 29.700 -0.056 0.000 1.213 152 E HN 1.507 nan 8.360 nan 0.000 0.432 153 G N 2.371 111.142 108.800 -0.049 0.000 2.512 153 G HA2 -0.278 3.610 3.960 -0.120 0.000 0.254 153 G HA3 -0.278 3.610 3.960 -0.120 0.000 0.254 153 G C -0.584 174.287 174.900 -0.049 0.000 1.199 153 G CA -0.374 44.705 45.100 -0.034 0.000 0.941 153 G HN 0.582 nan 8.290 nan 0.000 0.569 154 E N 0.355 120.542 120.200 -0.022 0.000 2.313 154 E HA 0.447 4.725 4.350 -0.120 0.000 0.276 154 E C 0.478 177.078 176.600 -0.001 0.000 1.031 154 E CA -0.008 56.385 56.400 -0.012 0.000 0.857 154 E CB 1.862 31.575 29.700 0.022 0.000 1.040 154 E HN 1.092 nan 8.360 nan 0.000 0.408 155 V N 0.039 119.954 119.914 0.002 0.000 2.815 155 V HA 0.646 4.694 4.120 -0.120 0.000 0.314 155 V C -0.201 175.943 176.094 0.083 0.000 1.064 155 V CA -0.665 61.667 62.300 0.054 0.000 0.952 155 V CB 2.068 33.997 31.823 0.177 0.000 1.020 155 V HN 0.543 nan 8.190 nan 0.000 0.439 156 T N 3.437 118.025 114.554 0.056 0.000 2.856 156 T HA 0.619 4.897 4.350 -0.120 0.000 0.283 156 T C -1.636 173.158 174.700 0.157 0.000 1.008 156 T CA -0.112 61.990 62.100 0.004 0.000 0.997 156 T CB 1.320 70.033 68.868 -0.257 0.000 0.992 156 T HN 0.874 nan 8.240 nan 0.000 0.454 157 Y N 3.155 123.425 120.300 -0.051 0.000 2.346 157 Y HA 0.621 5.127 4.550 -0.074 0.000 0.332 157 Y C -1.005 174.836 175.900 -0.098 0.000 0.985 157 Y CA -1.718 56.342 58.100 -0.066 0.000 1.112 157 Y CB 1.332 39.627 38.460 -0.276 0.000 1.170 157 Y HN 0.625 nan 8.280 nan 0.000 0.447 158 M N 8.351 127.855 119.600 -0.160 0.000 2.238 158 M HA 0.699 5.107 4.480 -0.120 0.000 0.350 158 M C -1.392 174.659 176.300 -0.414 0.000 1.138 158 M CA -0.780 54.365 55.300 -0.258 0.000 1.040 158 M CB 0.729 33.279 32.600 -0.084 0.000 1.639 158 M HN 0.572 nan 8.290 nan 0.000 0.451 159 V N 0.772 120.439 119.914 -0.411 0.000 3.141 159 V HA 0.634 4.682 4.120 -0.120 0.000 0.312 159 V C -1.157 174.848 176.094 -0.149 0.000 1.157 159 V CA -0.977 61.118 62.300 -0.341 0.000 1.041 159 V CB 1.948 33.503 31.823 -0.447 0.000 1.071 159 V HN 0.769 nan 8.190 nan 0.000 0.441 160 D N 1.332 121.696 120.400 -0.059 0.000 2.317 160 D HA 0.527 5.096 4.640 -0.120 0.000 0.234 160 D C 0.723 177.031 176.300 0.014 0.000 1.112 160 D CA 0.366 54.362 54.000 -0.006 0.000 0.840 160 D CB 1.483 42.307 40.800 0.040 0.000 1.078 160 D HN 0.994 nan 8.370 nan 0.000 0.486 161 G N 1.985 110.809 108.800 0.040 0.000 3.523 161 G HA2 0.103 3.991 3.960 -0.120 0.000 0.270 161 G HA3 0.103 3.991 3.960 -0.120 0.000 0.270 161 G C 0.440 175.446 174.900 0.177 0.000 1.134 161 G CA -0.360 44.816 45.100 0.127 0.000 0.825 161 G HN 0.368 nan 8.290 nan 0.000 0.534 162 S N 0.138 115.904 115.700 0.109 0.000 2.855 162 S HA 0.188 4.586 4.470 -0.120 0.000 0.249 162 S C -0.034 174.593 174.600 0.045 0.000 1.033 162 S CA -0.576 57.667 58.200 0.073 0.000 1.038 162 S CB 0.276 63.518 63.200 0.071 0.000 0.960 162 S HN 0.302 nan 8.310 nan 0.000 0.548 163 N N 3.111 121.839 118.700 0.046 0.000 2.511 163 N HA 0.285 4.953 4.740 -0.120 0.000 0.249 163 N C -1.939 173.590 175.510 0.032 0.000 0.971 163 N CA -1.998 51.075 53.050 0.038 0.000 0.938 163 N CB 1.748 40.261 38.487 0.044 0.000 1.131 163 N HN -0.007 nan 8.380 nan 0.000 0.505 164 P HA -0.071 nan 4.420 nan 0.000 0.228 164 P C 0.216 177.528 177.300 0.019 0.000 1.151 164 P CA 1.084 64.195 63.100 0.018 0.000 0.770 164 P CB 0.556 32.264 31.700 0.012 0.000 0.786 165 K N -0.733 119.680 120.400 0.022 0.000 2.355 165 K HA 0.243 4.491 4.320 -0.120 0.000 0.198 165 K C -0.062 176.551 176.600 0.022 0.000 1.039 165 K CA 0.142 56.441 56.287 0.020 0.000 1.075 165 K CB 1.167 33.679 32.500 0.020 0.000 0.870 165 K HN -0.011 nan 8.250 nan 0.000 0.540 166 V N 3.712 123.642 119.914 0.027 0.000 2.532 166 V HA 0.205 4.254 4.120 -0.120 0.000 0.294 166 V C -2.478 173.635 176.094 0.032 0.000 1.036 166 V CA -1.950 60.367 62.300 0.028 0.000 0.876 166 V CB 1.760 33.606 31.823 0.039 0.000 1.012 166 V HN 0.033 nan 8.190 nan 0.000 0.432 167 P HA 0.202 nan 4.420 nan 0.000 0.272 167 P C 0.796 178.129 177.300 0.054 0.000 1.240 167 P CA 0.003 63.129 63.100 0.042 0.000 0.791 167 P CB 1.247 32.971 31.700 0.040 0.000 0.978 168 A N 1.733 124.600 122.820 0.078 0.000 1.883 168 A HA -0.166 4.082 4.320 -0.120 0.000 0.217 168 A C 0.905 178.578 177.584 0.148 0.000 1.186 168 A CA 1.535 53.619 52.037 0.077 0.000 0.624 168 A CB -1.192 17.851 19.000 0.071 0.000 0.822 168 A HN 0.680 nan 8.150 nan 0.000 0.444 169 Y N 0.066 120.430 120.300 0.106 0.000 2.364 169 Y HA 0.638 5.106 4.550 -0.137 0.000 0.340 169 Y C -0.357 175.627 175.900 0.140 0.000 0.975 169 Y CA -1.397 56.813 58.100 0.184 0.000 1.089 169 Y CB 1.117 39.707 38.460 0.217 0.000 1.192 169 Y HN 0.241 nan 8.280 nan 0.000 0.454 170 R N 6.562 126.494 120.500 -0.946 0.000 2.604 170 R HA 0.309 4.577 4.340 -0.120 0.000 0.281 170 R C -2.424 173.367 176.300 -0.848 0.000 1.020 170 R CA -1.966 53.708 56.100 -0.710 0.000 0.899 170 R CB 1.996 32.133 30.300 -0.271 0.000 1.205 170 R HN 0.410 nan 8.270 nan 0.000 0.450 171 P HA -0.154 nan 4.420 nan 0.000 0.226 171 P C -0.052 177.113 177.300 -0.225 0.000 1.153 171 P CA 1.250 64.193 63.100 -0.262 0.000 0.777 171 P CB 0.294 31.936 31.700 -0.097 0.000 0.794 172 D N -0.598 119.674 120.400 -0.214 0.000 2.340 172 D HA 0.002 4.570 4.640 -0.120 0.000 0.217 172 D C 0.615 176.814 176.300 -0.169 0.000 1.081 172 D CA -0.045 53.835 54.000 -0.200 0.000 0.842 172 D CB -0.328 40.382 40.800 -0.151 0.000 0.934 172 D HN 0.148 nan 8.370 nan 0.000 0.511 173 S N -0.681 114.950 115.700 -0.115 0.000 2.634 173 S HA 0.219 4.618 4.470 -0.120 0.000 0.261 173 S C 0.959 175.586 174.600 0.045 0.000 1.271 173 S CA -0.657 57.564 58.200 0.035 0.000 0.985 173 S CB 0.314 63.583 63.200 0.115 0.000 0.968 173 S HN -0.074 nan 8.310 nan 0.000 0.568 174 F N -0.177 119.819 119.950 0.078 0.000 2.171 174 F HA 0.043 4.495 4.527 -0.125 0.000 0.300 174 F C 1.904 177.773 175.800 0.114 0.000 1.090 174 F CA 1.000 59.119 58.000 0.198 0.000 1.293 174 F CB -0.693 38.406 39.000 0.164 0.000 1.013 174 F HN 0.704 nan 8.300 nan 0.000 0.486 175 F N 0.592 120.609 119.950 0.111 0.000 2.113 175 F HA -0.013 4.529 4.527 0.025 0.000 0.297 175 F C 2.402 178.141 175.800 -0.101 0.000 1.103 175 F CA 1.731 59.675 58.000 -0.094 0.000 1.248 175 F CB -0.963 37.899 39.000 -0.231 0.000 0.999 175 F HN -0.079 nan 8.300 nan 0.000 0.475 176 G N -0.307 108.481 108.800 -0.018 0.000 2.408 176 G HA2 -0.264 3.625 3.960 -0.120 0.000 0.217 176 G HA3 -0.264 3.625 3.960 -0.120 0.000 0.217 176 G C 1.701 176.450 174.900 -0.251 0.000 1.150 176 G CA 0.853 45.907 45.100 -0.076 0.000 0.776 176 G HN 0.394 nan 8.290 nan 0.000 0.542 177 K N -1.264 118.920 120.400 -0.360 0.000 2.166 177 K HA 0.118 4.366 4.320 -0.120 0.000 0.201 177 K C 1.616 177.817 176.600 -0.664 0.000 1.052 177 K CA 0.542 56.463 56.287 -0.609 0.000 0.969 177 K CB 0.072 32.026 32.500 -0.910 0.000 0.761 177 K HN 0.400 nan 8.250 nan 0.000 0.459 178 Y N -0.267 119.910 120.300 -0.205 0.000 2.467 178 Y HA 0.253 4.725 4.550 -0.130 0.000 0.259 178 Y C 1.436 177.219 175.900 -0.194 0.000 1.084 178 Y CA -0.223 57.783 58.100 -0.157 0.000 1.275 178 Y CB 0.676 39.091 38.460 -0.075 0.000 1.208 178 Y HN 0.034 nan 8.280 nan 0.000 0.511 179 E N -0.124 119.935 120.200 -0.234 0.000 2.083 179 E HA -0.040 4.239 4.350 -0.120 0.000 0.193 179 E C 1.704 177.905 176.600 -0.664 0.000 0.950 179 E CA 0.510 56.638 56.400 -0.454 0.000 0.849 179 E CB -0.294 29.002 29.700 -0.673 0.000 0.827 179 E HN 0.121 nan 8.360 nan 0.000 0.465 180 L N 2.219 122.779 121.223 -1.105 0.000 2.021 180 L HA -0.147 4.121 4.340 -0.120 0.000 0.215 180 L C -1.029 175.652 176.870 -0.315 0.000 1.074 180 L CA 2.188 56.563 54.840 -0.776 0.000 0.760 180 L CB -1.024 40.542 42.059 -0.822 0.000 0.889 180 L HN 0.042 nan 8.230 nan 0.000 0.433 181 P HA -0.071 nan 4.420 nan 0.000 0.225 181 P C 0.554 177.820 177.300 -0.057 0.000 1.148 181 P CA 1.238 64.260 63.100 -0.131 0.000 0.779 181 P CB -0.081 31.538 31.700 -0.136 0.000 0.780 182 N N -1.182 117.483 118.700 -0.058 0.000 2.230 182 N HA 0.103 4.771 4.740 -0.120 0.000 0.202 182 N C 0.220 175.775 175.510 0.075 0.000 1.119 182 N CA 0.043 53.120 53.050 0.044 0.000 0.851 182 N CB 0.158 38.689 38.487 0.073 0.000 0.990 182 N HN 0.226 nan 8.380 nan 0.000 0.497 183 L N 1.683 122.928 121.223 0.037 0.000 2.455 183 L HA 0.090 4.358 4.340 -0.120 0.000 0.272 183 L C 1.312 178.311 176.870 0.215 0.000 1.174 183 L CA 0.039 54.923 54.840 0.073 0.000 0.869 183 L CB 0.330 42.395 42.059 0.010 0.000 1.130 183 L HN 0.085 nan 8.230 nan 0.000 0.474 184 T N -1.323 113.308 114.554 0.129 0.000 2.884 184 T HA 0.134 4.413 4.350 -0.120 0.000 0.277 184 T C 1.030 175.878 174.700 0.247 0.000 0.976 184 T CA -0.547 61.640 62.100 0.145 0.000 0.956 184 T CB 0.882 69.744 68.868 -0.009 0.000 1.113 184 T HN 0.654 nan 8.240 nan 0.000 0.554 185 N N 0.147 118.958 118.700 0.185 0.000 2.635 185 N HA -0.091 4.578 4.740 -0.120 0.000 0.191 185 N C 1.103 176.710 175.510 0.162 0.000 1.155 185 N CA 0.554 53.728 53.050 0.207 0.000 0.927 185 N CB -0.365 38.192 38.487 0.117 0.000 0.976 185 N HN 0.496 nan 8.380 nan 0.000 0.448 186 K N -0.025 120.430 120.400 0.091 0.000 2.366 186 K HA 0.122 4.370 4.320 -0.120 0.000 0.198 186 K C 0.079 176.687 176.600 0.014 0.000 1.044 186 K CA 0.096 56.402 56.287 0.032 0.000 0.973 186 K CB 0.209 32.695 32.500 -0.023 0.000 0.767 186 K HN 0.148 nan 8.250 nan 0.000 0.475 187 V N 2.118 122.034 119.914 0.002 0.000 2.649 187 V HA 0.026 4.075 4.120 -0.120 0.000 0.292 187 V C 1.467 177.509 176.094 -0.087 0.000 1.055 187 V CA 0.279 62.470 62.300 -0.182 0.000 1.023 187 V CB 1.478 32.971 31.823 -0.549 0.000 0.992 187 V HN 0.374 nan 8.190 nan 0.000 0.480 188 T N 1.305 115.809 114.554 -0.083 0.000 2.959 188 T HA 0.313 4.591 4.350 -0.120 0.000 0.254 188 T C 0.472 175.222 174.700 0.083 0.000 1.003 188 T CA -0.195 61.950 62.100 0.076 0.000 0.950 188 T CB 0.305 69.211 68.868 0.063 0.000 1.090 188 T HN 0.552 nan 8.240 nan 0.000 0.503 189 R N 0.163 120.634 120.500 -0.049 0.000 2.634 189 R HA 0.588 4.856 4.340 -0.120 0.000 0.263 189 R C -2.508 173.765 176.300 -0.044 0.000 1.060 189 R CA -0.557 55.554 56.100 0.019 0.000 0.898 189 R CB 2.186 32.507 30.300 0.034 0.000 1.253 189 R HN 0.078 nan 8.270 nan 0.000 0.461 190 V N 4.078 124.012 119.914 0.033 0.000 2.378 190 V HA 0.408 4.456 4.120 -0.120 0.000 0.288 190 V C -0.594 175.462 176.094 -0.064 0.000 1.016 190 V CA -0.701 61.628 62.300 0.047 0.000 0.840 190 V CB 1.681 33.622 31.823 0.197 0.000 0.994 190 V HN 0.634 nan 8.190 nan 0.000 0.431 191 K N 4.319 124.680 120.400 -0.065 0.000 2.316 191 K HA 0.595 4.843 4.320 -0.120 0.000 0.267 191 K C -0.918 175.602 176.600 -0.134 0.000 1.025 191 K CA -0.518 55.679 56.287 -0.150 0.000 0.896 191 K CB 2.023 34.485 32.500 -0.063 0.000 1.124 191 K HN 0.440 nan 8.250 nan 0.000 0.451 192 V N 5.075 124.836 119.914 -0.255 0.000 2.465 192 V HA 0.348 4.396 4.120 -0.120 0.000 0.279 192 V C 0.124 176.112 176.094 -0.178 0.000 1.045 192 V CA -0.616 61.585 62.300 -0.165 0.000 0.938 192 V CB 1.065 32.813 31.823 -0.124 0.000 0.986 192 V HN 0.639 nan 8.190 nan 0.000 0.467 193 I N 4.887 125.346 120.570 -0.185 0.000 2.382 193 I HA 0.349 4.447 4.170 -0.120 0.000 0.285 193 I C -0.542 175.431 176.117 -0.239 0.000 1.007 193 I CA -0.603 60.579 61.300 -0.196 0.000 1.142 193 I CB 1.901 39.790 38.000 -0.184 0.000 1.289 193 I HN 0.287 nan 8.210 nan 0.000 0.453 194 V N 7.192 126.956 119.914 -0.251 0.000 2.364 194 V HA 0.223 4.271 4.120 -0.120 0.000 0.272 194 V C -0.008 175.860 176.094 -0.377 0.000 1.036 194 V CA -0.593 61.531 62.300 -0.295 0.000 0.880 194 V CB 1.399 33.039 31.823 -0.304 0.000 0.991 194 V HN 0.451 nan 8.190 nan 0.000 0.460 195 L N 5.697 126.759 121.223 -0.268 0.000 2.319 195 L HA 0.433 4.701 4.340 -0.120 0.000 0.280 195 L C -0.131 176.648 176.870 -0.152 0.000 1.099 195 L CA 0.479 55.191 54.840 -0.214 0.000 0.828 195 L CB 0.296 42.283 42.059 -0.120 0.000 1.150 195 L HN 0.642 nan 8.230 nan 0.000 0.442 196 H N 4.978 124.010 119.070 -0.063 0.000 2.673 196 H HA 0.396 4.881 4.556 -0.119 0.000 0.293 196 H C -0.325 174.976 175.328 -0.045 0.000 1.065 196 H CA -0.898 55.122 56.048 -0.047 0.000 1.236 196 H CB 0.648 30.381 29.762 -0.048 0.000 1.389 196 H HN 0.594 nan 8.280 nan 0.000 0.481 197 R N 2.528 123.082 120.500 0.090 0.000 2.640 197 R HA 0.056 4.324 4.340 -0.120 0.000 0.270 197 R C -0.083 176.232 176.300 0.025 0.000 1.024 197 R CA -0.225 55.897 56.100 0.036 0.000 1.085 197 R CB 0.654 30.971 30.300 0.029 0.000 0.963 197 R HN 0.450 nan 8.270 nan 0.000 0.426 198 L N 2.075 123.304 121.223 0.008 0.000 2.455 198 L HA 0.050 4.319 4.340 -0.120 0.000 0.272 198 L C 1.519 178.389 176.870 -0.001 0.000 1.174 198 L CA 0.737 55.577 54.840 0.000 0.000 0.869 198 L CB 0.498 42.553 42.059 -0.005 0.000 1.130 198 L HN 1.057 nan 8.230 nan 0.000 0.474 199 G N 2.117 110.913 108.800 -0.007 0.000 2.179 199 G HA2 -0.236 3.652 3.960 -0.120 0.000 0.260 199 G HA3 -0.236 3.652 3.960 -0.120 0.000 0.260 199 G C 0.137 175.032 174.900 -0.010 0.000 0.977 199 G CA 0.012 45.108 45.100 -0.008 0.000 0.641 199 G HN 0.650 nan 8.290 nan 0.000 0.533 200 E N -0.246 119.948 120.200 -0.010 0.000 2.235 200 E HA 0.516 4.794 4.350 -0.120 0.000 0.265 200 E C 0.078 176.658 176.600 -0.032 0.000 0.940 200 E CA -0.959 55.433 56.400 -0.012 0.000 0.819 200 E CB 1.419 31.120 29.700 0.001 0.000 1.206 200 E HN 0.196 nan 8.360 nan 0.000 0.409 201 K N 2.055 122.435 120.400 -0.033 0.000 2.451 201 K HA 0.097 4.345 4.320 -0.120 0.000 0.280 201 K C -0.409 176.143 176.600 -0.080 0.000 1.020 201 K CA -0.088 56.167 56.287 -0.053 0.000 1.008 201 K CB 0.338 32.817 32.500 -0.035 0.000 0.917 201 K HN 0.430 nan 8.250 nan 0.000 0.478 202 I N 6.427 126.905 120.570 -0.153 0.000 2.517 202 I HA -0.100 3.999 4.170 -0.120 0.000 0.285 202 I C 1.020 177.064 176.117 -0.122 0.000 1.106 202 I CA -0.303 60.841 61.300 -0.261 0.000 1.402 202 I CB 0.626 38.347 38.000 -0.465 0.000 1.399 202 I HN 0.691 nan 8.210 nan 0.000 0.535 203 I N 4.367 124.908 120.570 -0.048 0.000 2.947 203 I HA 0.175 4.274 4.170 -0.120 0.000 0.263 203 I C 0.860 176.995 176.117 0.031 0.000 1.130 203 I CA 0.995 62.295 61.300 0.001 0.000 1.448 203 I CB -0.390 37.625 38.000 0.025 0.000 1.222 203 I HN 0.498 nan 8.210 nan 0.000 0.453 204 E N 1.623 121.873 120.200 0.083 0.000 2.238 204 E HA 0.496 4.774 4.350 -0.120 0.000 0.267 204 E C -0.681 176.038 176.600 0.199 0.000 0.887 204 E CA -0.465 56.004 56.400 0.114 0.000 0.769 204 E CB 3.089 32.853 29.700 0.106 0.000 1.187 204 E HN 0.075 nan 8.360 nan 0.000 0.416 205 K N 0.784 121.269 120.400 0.143 0.000 2.435 205 K HA 0.421 4.669 4.320 -0.120 0.000 0.251 205 K C -0.665 176.002 176.600 0.111 0.000 0.954 205 K CA -0.757 55.624 56.287 0.156 0.000 0.820 205 K CB 1.965 34.531 32.500 0.110 0.000 1.292 205 K HN 0.513 nan 8.250 nan 0.000 0.436 206 c N 0.774 119.433 118.600 0.099 0.000 2.665 206 c HA 0.208 4.706 4.570 -0.120 0.000 0.416 206 c C 1.641 175.793 174.090 0.103 0.000 1.305 206 c CA 1.423 57.817 56.329 0.108 0.000 1.903 206 c CB -0.733 41.831 42.510 0.089 0.000 2.704 206 c HN 1.111 nan 8.230 nan 0.000 0.629 207 G N 1.259 110.129 108.800 0.116 0.000 2.148 207 G HA2 0.174 4.062 3.960 -0.120 0.000 0.254 207 G HA3 0.174 4.062 3.960 -0.120 0.000 0.254 207 G C -0.113 174.817 174.900 0.049 0.000 0.981 207 G CA 0.347 45.493 45.100 0.077 0.000 0.670 207 G HN 1.732 nan 8.290 nan 0.000 0.528 208 A N -1.840 121.014 122.820 0.056 0.000 2.594 208 A HA 1.044 5.292 4.320 -0.120 0.000 0.291 208 A C 1.408 179.023 177.584 0.052 0.000 1.105 208 A CA 1.171 53.235 52.037 0.044 0.000 0.694 208 A CB 0.717 19.744 19.000 0.044 0.000 1.291 208 A HN 2.186 nan 8.150 nan 0.000 0.410 209 G N 0.737 109.564 108.800 0.044 0.000 2.614 209 G HA2 -0.201 3.687 3.960 -0.120 0.000 0.303 209 G HA3 -0.201 3.687 3.960 -0.120 0.000 0.303 209 G C 1.531 176.476 174.900 0.075 0.000 1.270 209 G CA 1.858 46.991 45.100 0.055 0.000 0.988 209 G HN 2.383 nan 8.290 nan 0.000 0.551 210 S N -0.089 115.676 115.700 0.108 0.000 2.447 210 S HA 0.094 4.493 4.470 -0.120 0.000 0.233 210 S C 2.500 177.211 174.600 0.184 0.000 1.006 210 S CA 1.866 60.173 58.200 0.179 0.000 0.957 210 S CB -0.185 63.145 63.200 0.216 0.000 0.773 210 S HN 0.703 nan 8.310 nan 0.000 0.507 211 L N 0.293 121.598 121.223 0.136 0.000 2.217 211 L HA 0.141 4.409 4.340 -0.120 0.000 0.211 211 L C 2.563 179.443 176.870 0.017 0.000 1.107 211 L CA 0.770 55.684 54.840 0.124 0.000 0.783 211 L CB -0.400 41.749 42.059 0.149 0.000 0.919 211 L HN 0.345 nan 8.230 nan 0.000 0.442 212 L N -0.509 120.716 121.223 0.003 0.000 2.109 212 L HA -0.165 4.103 4.340 -0.120 0.000 0.207 212 L C 2.088 178.893 176.870 -0.109 0.000 1.086 212 L CA 1.188 55.989 54.840 -0.064 0.000 0.760 212 L CB -0.186 41.861 42.059 -0.021 0.000 0.910 212 L HN 0.260 nan 8.230 nan 0.000 0.437 213 D N -0.092 120.282 120.400 -0.043 0.000 2.117 213 D HA -0.210 4.359 4.640 -0.120 0.000 0.197 213 D C 2.033 178.224 176.300 -0.182 0.000 0.987 213 D CA 1.208 55.179 54.000 -0.048 0.000 0.829 213 D CB -0.207 40.642 40.800 0.083 0.000 0.961 213 D HN 0.244 nan 8.370 nan 0.000 0.460 214 L N 1.436 122.501 121.223 -0.263 0.000 2.046 214 L HA -0.157 4.111 4.340 -0.120 0.000 0.208 214 L C 2.129 178.746 176.870 -0.421 0.000 1.077 214 L CA 1.824 56.377 54.840 -0.478 0.000 0.747 214 L CB -0.618 41.228 42.059 -0.354 0.000 0.896 214 L HN 0.002 nan 8.230 nan 0.000 0.432 215 E N -0.432 119.405 120.200 -0.606 0.000 2.085 215 E HA -0.321 3.958 4.350 -0.120 0.000 0.194 215 E C 2.275 178.556 176.600 -0.532 0.000 0.994 215 E CA 1.580 57.323 56.400 -1.095 0.000 0.801 215 E CB -0.176 28.818 29.700 -1.177 0.000 0.743 215 E HN 0.565 nan 8.360 nan 0.000 0.453 216 K N 0.280 120.480 120.400 -0.334 0.000 2.057 216 K HA -0.136 4.112 4.320 -0.120 0.000 0.207 216 K C 2.263 178.749 176.600 -0.189 0.000 1.049 216 K CA 1.222 57.382 56.287 -0.212 0.000 0.931 216 K CB -0.073 32.338 32.500 -0.149 0.000 0.714 216 K HN 0.186 nan 8.250 nan 0.000 0.440 217 L N 0.370 121.475 121.223 -0.197 0.000 2.046 217 L HA -0.171 4.098 4.340 -0.120 0.000 0.208 217 L C 2.361 179.150 176.870 -0.135 0.000 1.077 217 L CA 0.771 55.513 54.840 -0.163 0.000 0.747 217 L CB -0.369 41.586 42.059 -0.173 0.000 0.896 217 L HN 0.029 nan 8.230 nan 0.000 0.432 218 V N -0.058 119.802 119.914 -0.091 0.000 2.358 218 V HA -0.272 3.776 4.120 -0.120 0.000 0.246 218 V C 2.455 178.550 176.094 0.002 0.000 1.047 218 V CA 1.730 64.082 62.300 0.087 0.000 1.035 218 V CB -0.472 31.502 31.823 0.251 0.000 0.658 218 V HN 0.402 nan 8.190 nan 0.000 0.452 219 K N 0.203 120.558 120.400 -0.076 0.000 2.147 219 K HA -0.076 4.172 4.320 -0.120 0.000 0.205 219 K C 2.170 178.640 176.600 -0.216 0.000 1.049 219 K CA 1.296 57.531 56.287 -0.086 0.000 0.936 219 K CB -0.345 32.108 32.500 -0.077 0.000 0.722 219 K HN 0.477 nan 8.250 nan 0.000 0.446 220 A N 1.430 124.094 122.820 -0.261 0.000 2.121 220 A HA -0.121 4.127 4.320 -0.120 0.000 0.218 220 A C 1.447 178.663 177.584 -0.613 0.000 1.154 220 A CA 1.202 53.029 52.037 -0.350 0.000 0.679 220 A CB -0.072 18.783 19.000 -0.242 0.000 0.795 220 A HN 0.154 nan 8.150 nan 0.000 0.458 221 K N -0.778 119.240 120.400 -0.636 0.000 2.410 221 K HA 0.095 4.344 4.320 -0.120 0.000 0.200 221 K C -0.504 175.468 176.600 -1.047 0.000 1.023 221 K CA -0.048 55.703 56.287 -0.894 0.000 1.149 221 K CB 0.090 32.002 32.500 -0.981 0.000 0.859 221 K HN 0.580 nan 8.250 nan 0.000 0.514 222 H N -1.029 117.796 119.070 -0.408 0.000 2.899 222 H HA -0.173 4.317 4.556 -0.110 0.000 0.282 222 H C -0.537 174.733 175.328 -0.096 0.000 1.198 222 H CA 0.779 56.695 56.048 -0.221 0.000 1.140 222 H CB -2.508 27.155 29.762 -0.165 0.000 1.317 222 H HN 0.074 nan 8.280 nan 0.000 0.375 223 F N 0.096 120.092 119.950 0.077 0.000 2.403 223 F HA 0.660 5.046 4.527 -0.236 0.000 0.326 223 F C 1.149 177.017 175.800 0.113 0.000 1.081 223 F CA -0.548 57.508 58.000 0.094 0.000 1.041 223 F CB 0.797 39.850 39.000 0.088 0.000 1.234 223 F HN 0.165 nan 8.300 nan 0.000 0.503 224 A N 1.664 124.680 122.820 0.327 0.000 2.313 224 A HA 0.584 4.833 4.320 -0.120 0.000 0.261 224 A C -1.343 176.421 177.584 0.299 0.000 1.090 224 A CA -0.093 52.089 52.037 0.241 0.000 0.807 224 A CB 0.194 19.289 19.000 0.158 0.000 1.055 224 A HN 0.668 nan 8.150 nan 0.000 0.492 225 F N 0.473 120.479 119.950 0.093 0.000 2.596 225 F HA 0.552 4.999 4.527 -0.133 0.000 0.311 225 F C -1.545 174.288 175.800 0.056 0.000 1.116 225 F CA -0.610 57.436 58.000 0.077 0.000 0.957 225 F CB 2.051 41.092 39.000 0.069 0.000 1.250 225 F HN 0.783 nan 8.300 nan 0.000 0.444 226 D N 3.289 123.216 120.400 -0.788 0.000 2.609 226 D HA 0.534 5.102 4.640 -0.120 0.000 0.239 226 D C -1.729 174.115 176.300 -0.761 0.000 1.229 226 D CA -0.546 53.155 54.000 -0.498 0.000 0.808 226 D CB 1.687 42.375 40.800 -0.187 0.000 1.448 226 D HN 0.713 nan 8.370 nan 0.000 0.433 227 c N 1.553 119.935 118.600 -0.364 0.000 2.701 227 c HA 0.831 5.329 4.570 -0.120 0.000 0.336 227 c C -1.529 172.494 174.090 -0.112 0.000 1.123 227 c CA -0.295 55.883 56.329 -0.253 0.000 1.326 227 c CB 0.681 43.138 42.510 -0.089 0.000 1.833 227 c HN 0.685 nan 8.230 nan 0.000 0.473 228 V N 5.028 124.872 119.914 -0.118 0.000 3.007 228 V HA 0.693 4.742 4.120 -0.120 0.000 0.311 228 V C -0.995 175.018 176.094 -0.135 0.000 1.120 228 V CA -0.225 62.018 62.300 -0.094 0.000 0.980 228 V CB 2.400 34.173 31.823 -0.083 0.000 1.033 228 V HN 0.965 nan 8.190 nan 0.000 0.429 229 E N 3.815 123.936 120.200 -0.132 0.000 2.158 229 E HA 0.458 4.737 4.350 -0.120 0.000 0.271 229 E C -0.577 175.907 176.600 -0.193 0.000 0.911 229 E CA -0.675 55.584 56.400 -0.235 0.000 0.767 229 E CB 0.912 30.504 29.700 -0.181 0.000 1.120 229 E HN 0.702 nan 8.360 nan 0.000 0.405 230 N N 2.623 121.176 118.700 -0.244 0.000 2.669 230 N HA -0.121 4.547 4.740 -0.120 0.000 0.266 230 N C -2.500 172.908 175.510 -0.170 0.000 1.024 230 N CA 0.372 53.307 53.050 -0.191 0.000 0.766 230 N CB -1.140 37.269 38.487 -0.130 0.000 0.898 230 N HN 0.416 nan 8.380 nan 0.000 0.548 231 P HA -0.017 nan 4.420 nan 0.000 0.267 231 P C 0.921 178.138 177.300 -0.139 0.000 1.200 231 P CA -0.021 63.003 63.100 -0.127 0.000 0.772 231 P CB 0.776 32.411 31.700 -0.109 0.000 0.855 232 R N 2.211 122.657 120.500 -0.090 0.000 2.119 232 R HA -0.218 4.050 4.340 -0.120 0.000 0.246 232 R C 2.226 178.540 176.300 0.022 0.000 1.146 232 R CA 2.130 58.164 56.100 -0.109 0.000 0.962 232 R CB -1.281 29.038 30.300 0.030 0.000 0.863 232 R HN 0.561 nan 8.270 nan 0.000 0.442 233 A N 0.708 123.591 122.820 0.105 0.000 1.908 233 A HA -0.141 4.107 4.320 -0.120 0.000 0.218 233 A C 2.410 180.008 177.584 0.024 0.000 1.181 233 A CA 1.695 53.847 52.037 0.192 0.000 0.627 233 A CB -0.482 18.706 19.000 0.312 0.000 0.818 233 A HN 0.151 nan 8.150 nan 0.000 0.445 234 V N -0.557 119.198 119.914 -0.264 0.000 2.346 234 V HA -0.159 3.889 4.120 -0.120 0.000 0.244 234 V C 2.440 178.429 176.094 -0.176 0.000 1.037 234 V CA 1.640 63.724 62.300 -0.360 0.000 1.029 234 V CB -0.688 30.822 31.823 -0.522 0.000 0.663 234 V HN 0.597 nan 8.190 nan 0.000 0.454 235 L N -0.200 120.901 121.223 -0.203 0.000 2.013 235 L HA -0.182 4.086 4.340 -0.120 0.000 0.212 235 L C 2.179 178.946 176.870 -0.173 0.000 1.073 235 L CA 2.228 56.931 54.840 -0.228 0.000 0.753 235 L CB -0.760 41.090 42.059 -0.348 0.000 0.890 235 L HN 0.245 nan 8.230 nan 0.000 0.432 236 F N -0.675 119.254 119.950 -0.034 0.000 2.216 236 F HA -0.183 4.272 4.527 -0.120 0.000 0.300 236 F C 2.289 178.086 175.800 -0.006 0.000 1.085 236 F CA 1.279 59.272 58.000 -0.011 0.000 1.326 236 F CB -0.717 38.285 39.000 0.003 0.000 1.027 236 F HN 0.055 nan 8.300 nan 0.000 0.497 237 L N -0.717 120.606 121.223 0.165 0.000 2.056 237 L HA -0.219 4.049 4.340 -0.120 0.000 0.207 237 L C 2.341 179.246 176.870 0.059 0.000 1.078 237 L CA 1.060 55.963 54.840 0.104 0.000 0.749 237 L CB -0.665 41.442 42.059 0.081 0.000 0.901 237 L HN 0.159 nan 8.230 nan 0.000 0.433 238 L N -1.264 119.969 121.223 0.018 0.000 2.046 238 L HA -0.252 4.017 4.340 -0.120 0.000 0.208 238 L C 2.668 179.551 176.870 0.021 0.000 1.077 238 L CA 1.034 55.876 54.840 0.003 0.000 0.747 238 L CB -0.819 41.222 42.059 -0.029 0.000 0.896 238 L HN 0.386 nan 8.230 nan 0.000 0.432 239 c N -1.068 117.554 118.600 0.037 0.000 2.432 239 c HA -0.132 4.366 4.570 -0.120 0.000 0.280 239 c C 3.311 177.444 174.090 0.072 0.000 1.353 239 c CA 1.162 57.524 56.329 0.055 0.000 1.766 239 c CB -0.675 41.887 42.510 0.087 0.000 1.924 239 c HN 0.568 nan 8.230 nan 0.000 0.509 240 S N 0.570 116.321 115.700 0.085 0.000 2.399 240 S HA -0.152 4.247 4.470 -0.120 0.000 0.231 240 S C 1.308 175.935 174.600 0.044 0.000 1.022 240 S CA 1.591 59.831 58.200 0.067 0.000 0.983 240 S CB -0.356 62.884 63.200 0.067 0.000 0.803 240 S HN 0.581 nan 8.310 nan 0.000 0.480 241 D N 0.865 121.288 120.400 0.038 0.000 2.339 241 D HA 0.119 4.688 4.640 -0.120 0.000 0.217 241 D C 0.458 176.771 176.300 0.022 0.000 1.050 241 D CA 0.289 54.305 54.000 0.027 0.000 0.856 241 D CB -0.136 40.679 40.800 0.024 0.000 0.922 241 D HN 0.568 nan 8.370 nan 0.000 0.518 242 N N 0.346 119.060 118.700 0.024 0.000 2.805 242 N HA 0.033 4.701 4.740 -0.120 0.000 0.216 242 N C -2.289 173.234 175.510 0.022 0.000 1.447 242 N CA -0.822 52.239 53.050 0.018 0.000 0.785 242 N CB 1.276 39.770 38.487 0.013 0.000 1.458 242 N HN -0.240 nan 8.380 nan 0.000 0.547 243 P HA -0.094 nan 4.420 nan 0.000 0.225 243 P C 0.089 177.405 177.300 0.027 0.000 1.148 243 P CA 1.092 64.213 63.100 0.034 0.000 0.779 243 P CB 0.097 31.817 31.700 0.034 0.000 0.780 244 N N -0.489 118.222 118.700 0.019 0.000 2.322 244 N HA 0.194 4.862 4.740 -0.120 0.000 0.194 244 N C 0.505 176.020 175.510 0.010 0.000 1.126 244 N CA -0.481 52.578 53.050 0.014 0.000 0.845 244 N CB 0.099 38.593 38.487 0.011 0.000 0.976 244 N HN 0.104 nan 8.380 nan 0.000 0.475 245 A N 1.026 123.851 122.820 0.009 0.000 2.483 245 A HA 0.080 4.328 4.320 -0.120 0.000 0.238 245 A C 1.194 178.778 177.584 -0.002 0.000 1.070 245 A CA -0.101 51.937 52.037 0.002 0.000 0.770 245 A CB 0.404 19.403 19.000 -0.002 0.000 1.008 245 A HN 0.321 nan 8.150 nan 0.000 0.497 246 R N 0.740 121.237 120.500 -0.006 0.000 2.120 246 R HA -0.150 4.119 4.340 -0.120 0.000 0.234 246 R C 1.229 177.521 176.300 -0.014 0.000 1.123 246 R CA 1.918 58.013 56.100 -0.008 0.000 0.975 246 R CB -0.125 30.170 30.300 -0.009 0.000 0.866 246 R HN 0.867 nan 8.270 nan 0.000 0.446 247 E N -0.386 119.801 120.200 -0.022 0.000 2.338 247 E HA -0.118 4.161 4.350 -0.120 0.000 0.197 247 E C 0.958 177.527 176.600 -0.051 0.000 1.007 247 E CA 0.776 57.153 56.400 -0.038 0.000 0.849 247 E CB 0.071 29.744 29.700 -0.045 0.000 0.774 247 E HN 0.325 nan 8.360 nan 0.000 0.506 248 c N 0.912 119.496 118.600 -0.027 0.000 2.688 248 c HA 0.312 4.810 4.570 -0.120 0.000 0.297 248 c C 0.901 175.002 174.090 0.019 0.000 1.308 248 c CA -1.050 55.274 56.329 -0.009 0.000 1.726 248 c CB -1.695 40.827 42.510 0.019 0.000 1.982 248 c HN 0.179 nan 8.230 nan 0.000 0.604 249 R N 1.709 122.214 120.500 0.007 0.000 2.522 249 R HA 0.342 4.610 4.340 -0.120 0.000 0.284 249 R C -0.444 175.875 176.300 0.032 0.000 1.032 249 R CA 0.512 56.623 56.100 0.018 0.000 1.049 249 R CB 0.060 30.364 30.300 0.008 0.000 0.956 249 R HN 0.433 nan 8.270 nan 0.000 0.422 250 L N 3.691 124.941 121.223 0.045 0.000 2.399 250 L HA 0.527 4.795 4.340 -0.120 0.000 0.265 250 L C 0.774 177.668 176.870 0.040 0.000 1.089 250 L CA -0.819 54.056 54.840 0.059 0.000 0.802 250 L CB 1.407 43.505 42.059 0.064 0.000 1.180 250 L HN 0.870 nan 8.230 nan 0.000 0.454 251 A N 0.000 122.845 122.820 0.042 0.000 2.254 251 A HA 0.000 4.248 4.320 -0.120 0.000 0.244 251 A CA 0.000 52.055 52.037 0.030 0.000 0.836 251 A CB 0.000 19.018 19.000 0.031 0.000 0.831 251 A HN 0.000 nan 8.150 nan 0.000 0.486