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 2j4j_1_C DATA FIRST_RESID 1 DATA SEQUENCE MNIILKISGK FFDEDNVDNL IVLRQSIKEL ADNGFRVGIV TGGGSTARRY DATA SEQUENCE IKLAREIGIG EAYLDLLGIW ASRLNAYLVM FSLQDLAYMH VPQSLEEFIQ DATA SEQUENCE DWSHGKVVVT GGFQPGQSTA AVAALVAEAS SSKTLVVATN VDGVYEKDPR DATA SEQUENCE IYADVKLIPH LTTQDLRKIL EXXXXXXXXX XXLLDPLAIK IVERSKIRVI DATA SEQUENCE VMNYRKLNRI IDILKGEEVS SIIEPV VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.435 176.300 0.225 0.000 1.140 1 M CA 0.000 55.307 55.300 0.012 0.000 0.988 1 M CB 0.000 32.587 32.600 -0.022 0.000 1.302 2 N N 1.760 120.636 118.700 0.293 0.000 2.430 2 N HA 0.770 5.510 4.740 0.000 0.000 0.292 2 N C -1.611 174.093 175.510 0.323 0.000 1.051 2 N CA -0.337 52.945 53.050 0.386 0.000 0.917 2 N CB 2.063 40.790 38.487 0.400 0.000 1.164 2 N HN 0.633 nan 8.380 nan 0.000 0.484 3 I N 1.724 122.472 120.570 0.296 0.000 2.647 3 I HA 0.441 4.611 4.170 0.000 0.000 0.295 3 I C -1.333 174.819 176.117 0.058 0.000 1.078 3 I CA -0.809 60.557 61.300 0.109 0.000 1.048 3 I CB 1.530 39.487 38.000 -0.071 0.000 1.239 3 I HN 0.232 nan 8.210 nan 0.000 0.421 4 I N 7.315 127.869 120.570 -0.025 0.000 2.377 4 I HA 0.348 4.518 4.170 0.000 0.000 0.293 4 I C -0.722 175.352 176.117 -0.072 0.000 0.987 4 I CA -0.766 60.498 61.300 -0.059 0.000 1.185 4 I CB 1.503 39.424 38.000 -0.132 0.000 1.341 4 I HN 0.375 nan 8.210 nan 0.000 0.455 5 L N 7.041 128.226 121.223 -0.063 0.000 2.295 5 L HA 0.435 4.775 4.340 0.000 0.000 0.281 5 L C -0.254 176.561 176.870 -0.091 0.000 1.018 5 L CA -0.640 54.153 54.840 -0.079 0.000 0.841 5 L CB 0.845 42.859 42.059 -0.074 0.000 1.218 5 L HN 0.486 nan 8.230 nan 0.000 0.424 6 K N 5.896 126.240 120.400 -0.093 0.000 2.276 6 K HA 0.469 4.789 4.320 0.000 0.000 0.285 6 K C -1.065 175.486 176.600 -0.082 0.000 1.062 6 K CA -0.184 56.048 56.287 -0.093 0.000 0.918 6 K CB 0.449 32.897 32.500 -0.088 0.000 1.055 6 K HN 0.542 nan 8.250 nan 0.000 0.477 7 I N 3.808 124.320 120.570 -0.096 0.000 2.328 7 I HA 0.151 4.321 4.170 0.000 0.000 0.287 7 I C 0.244 176.357 176.117 -0.007 0.000 1.012 7 I CA -0.531 60.676 61.300 -0.155 0.000 1.195 7 I CB 0.625 38.400 38.000 -0.375 0.000 1.350 7 I HN 0.724 nan 8.210 nan 0.000 0.464 8 S N 4.177 119.914 115.700 0.062 0.000 2.561 8 S HA 0.058 4.528 4.470 0.000 0.000 0.294 8 S C 1.634 176.364 174.600 0.218 0.000 1.294 8 S CA 0.503 58.795 58.200 0.152 0.000 1.055 8 S CB 0.748 64.112 63.200 0.274 0.000 0.819 8 S HN 0.887 nan 8.310 nan 0.000 0.503 9 G N 3.833 112.770 108.800 0.229 0.000 2.462 9 G HA2 -0.186 3.774 3.960 0.000 0.000 0.220 9 G HA3 -0.186 3.774 3.960 0.000 0.000 0.220 9 G C 1.334 176.423 174.900 0.315 0.000 1.121 9 G CA 0.775 46.067 45.100 0.320 0.000 0.758 9 G HN 0.831 nan 8.290 nan 0.000 0.559 10 K N -0.487 120.048 120.400 0.225 0.000 2.152 10 K HA -0.078 4.242 4.320 0.000 0.000 0.206 10 K C 2.002 178.646 176.600 0.074 0.000 1.048 10 K CA 0.982 57.386 56.287 0.196 0.000 0.933 10 K CB -0.317 32.341 32.500 0.263 0.000 0.721 10 K HN 0.405 nan 8.250 nan 0.000 0.447 11 F N 0.447 120.152 119.950 -0.408 0.000 2.202 11 F HA -0.217 4.310 4.527 0.000 0.000 0.301 11 F C 1.346 176.723 175.800 -0.705 0.000 1.082 11 F CA 1.426 58.810 58.000 -1.027 0.000 1.313 11 F CB -0.009 38.157 39.000 -1.392 0.000 1.024 11 F HN -0.090 nan 8.300 nan 0.000 0.495 12 F N 0.108 120.083 119.950 0.042 0.000 2.569 12 F HA -0.008 4.519 4.527 0.000 0.000 0.295 12 F C 1.949 177.727 175.800 -0.037 0.000 1.115 12 F CA 0.410 58.417 58.000 0.011 0.000 1.450 12 F CB -0.535 38.521 39.000 0.093 0.000 1.107 12 F HN -0.115 nan 8.300 nan 0.000 0.563 13 D N 0.556 121.027 120.400 0.117 0.000 2.219 13 D HA -0.135 4.505 4.640 0.000 0.000 0.205 13 D C 1.845 178.150 176.300 0.009 0.000 0.970 13 D CA 1.001 55.045 54.000 0.074 0.000 0.851 13 D CB -0.320 40.530 40.800 0.083 0.000 0.943 13 D HN 0.381 nan 8.370 nan 0.000 0.488 14 E N 0.156 120.316 120.200 -0.067 0.000 2.204 14 E HA -0.139 4.211 4.350 0.000 0.000 0.194 14 E C 0.216 176.760 176.600 -0.094 0.000 0.989 14 E CA 0.603 56.948 56.400 -0.091 0.000 0.824 14 E CB 0.035 29.640 29.700 -0.158 0.000 0.756 14 E HN 0.141 nan 8.360 nan 0.000 0.477 15 D N 0.695 121.034 120.400 -0.103 0.000 2.945 15 D HA -0.139 4.501 4.640 0.000 0.000 0.225 15 D C -1.095 175.158 176.300 -0.079 0.000 1.158 15 D CA 0.840 54.804 54.000 -0.060 0.000 0.805 15 D CB -0.928 39.861 40.800 -0.017 0.000 1.098 15 D HN 0.285 nan 8.370 nan 0.000 0.426 16 N N -1.324 117.291 118.700 -0.141 0.000 2.370 16 N HA 0.324 5.064 4.740 0.000 0.000 0.303 16 N C 0.868 176.299 175.510 -0.131 0.000 1.103 16 N CA -0.475 52.505 53.050 -0.115 0.000 0.848 16 N CB 1.716 40.140 38.487 -0.104 0.000 1.235 16 N HN -0.049 nan 8.380 nan 0.000 0.496 17 V N 0.978 120.849 119.914 -0.072 0.000 2.287 17 V HA -0.275 3.845 4.120 0.000 0.000 0.248 17 V C 1.195 177.255 176.094 -0.056 0.000 1.053 17 V CA 2.149 64.421 62.300 -0.045 0.000 1.027 17 V CB -0.638 31.176 31.823 -0.016 0.000 0.646 17 V HN 0.665 nan 8.190 nan 0.000 0.447 18 D N 0.200 120.564 120.400 -0.059 0.000 2.126 18 D HA -0.198 4.442 4.640 0.000 0.000 0.190 18 D C 2.027 178.295 176.300 -0.054 0.000 1.001 18 D CA 1.719 55.695 54.000 -0.040 0.000 0.841 18 D CB -0.538 40.243 40.800 -0.032 0.000 0.949 18 D HN 0.441 nan 8.370 nan 0.000 0.446 19 N N -0.125 118.477 118.700 -0.163 0.000 2.073 19 N HA -0.184 4.556 4.740 0.000 0.000 0.199 19 N C 1.636 177.142 175.510 -0.005 0.000 1.023 19 N CA 0.724 53.597 53.050 -0.295 0.000 0.880 19 N CB -0.575 37.305 38.487 -1.011 0.000 1.052 19 N HN 0.134 nan 8.380 nan 0.000 0.449 20 L N 0.897 122.108 121.223 -0.020 0.000 2.072 20 L HA 0.039 4.379 4.340 0.000 0.000 0.205 20 L C 1.969 178.908 176.870 0.116 0.000 1.079 20 L CA 1.053 55.980 54.840 0.144 0.000 0.752 20 L CB -0.591 41.527 42.059 0.098 0.000 0.906 20 L HN 0.174 nan 8.230 nan 0.000 0.436 21 I N -1.583 119.025 120.570 0.064 0.000 2.226 21 I HA -0.226 3.944 4.170 0.000 0.000 0.245 21 I C 2.616 178.771 176.117 0.064 0.000 1.100 21 I CA 1.239 62.573 61.300 0.057 0.000 1.374 21 I CB -1.099 36.922 38.000 0.034 0.000 1.057 21 I HN 0.118 nan 8.210 nan 0.000 0.413 22 V N 0.824 120.781 119.914 0.071 0.000 2.719 22 V HA -0.176 3.944 4.120 0.000 0.000 0.252 22 V C 2.332 178.483 176.094 0.095 0.000 1.065 22 V CA 1.001 63.348 62.300 0.078 0.000 1.086 22 V CB -0.017 31.853 31.823 0.078 0.000 0.700 22 V HN 0.292 nan 8.190 nan 0.000 0.467 23 L N 0.541 121.844 121.223 0.134 0.000 2.005 23 L HA -0.085 4.255 4.340 0.000 0.000 0.207 23 L C 2.544 179.448 176.870 0.057 0.000 1.072 23 L CA 2.162 57.048 54.840 0.076 0.000 0.744 23 L CB -1.092 41.001 42.059 0.057 0.000 0.895 23 L HN 0.225 nan 8.230 nan 0.000 0.433 24 R N -0.350 120.197 120.500 0.078 0.000 2.112 24 R HA -0.288 4.052 4.340 0.000 0.000 0.242 24 R C 2.255 178.589 176.300 0.055 0.000 1.137 24 R CA 2.573 58.714 56.100 0.069 0.000 0.944 24 R CB -0.408 29.938 30.300 0.075 0.000 0.857 24 R HN 0.774 nan 8.270 nan 0.000 0.435 25 Q N -0.660 119.172 119.800 0.053 0.000 2.167 25 Q HA -0.053 4.287 4.340 0.000 0.000 0.202 25 Q C 1.916 177.940 176.000 0.041 0.000 0.970 25 Q CA 1.913 57.744 55.803 0.045 0.000 0.855 25 Q CB -0.211 28.553 28.738 0.042 0.000 0.911 25 Q HN 0.133 nan 8.270 nan 0.000 0.438 26 S N 1.396 117.118 115.700 0.036 0.000 2.353 26 S HA -0.157 4.313 4.470 0.000 0.000 0.222 26 S C 1.954 176.569 174.600 0.025 0.000 1.035 26 S CA 1.574 59.788 58.200 0.023 0.000 1.025 26 S CB -0.382 62.824 63.200 0.009 0.000 0.902 26 S HN 0.337 nan 8.310 nan 0.000 0.440 27 I N 1.750 122.338 120.570 0.030 0.000 2.315 27 I HA -0.182 3.988 4.170 0.000 0.000 0.248 27 I C 2.292 178.445 176.117 0.060 0.000 1.117 27 I CA 1.118 62.443 61.300 0.042 0.000 1.404 27 I CB -0.291 37.738 38.000 0.048 0.000 1.071 27 I HN 0.209 nan 8.210 nan 0.000 0.419 28 K N 0.501 120.934 120.400 0.055 0.000 2.148 28 K HA -0.155 4.165 4.320 0.000 0.000 0.204 28 K C 1.919 178.555 176.600 0.061 0.000 1.050 28 K CA 1.157 57.477 56.287 0.056 0.000 0.942 28 K CB -0.229 32.300 32.500 0.049 0.000 0.724 28 K HN 0.412 nan 8.250 nan 0.000 0.446 29 E N 1.180 121.414 120.200 0.056 0.000 2.051 29 E HA -0.137 4.213 4.350 0.000 0.000 0.192 29 E C 2.157 178.815 176.600 0.096 0.000 0.991 29 E CA 0.873 57.310 56.400 0.063 0.000 0.799 29 E CB -0.066 29.663 29.700 0.048 0.000 0.748 29 E HN 0.205 nan 8.360 nan 0.000 0.449 30 L N 0.415 121.693 121.223 0.092 0.000 2.017 30 L HA -0.196 4.144 4.340 0.000 0.000 0.208 30 L C 2.593 179.613 176.870 0.251 0.000 1.073 30 L CA 1.097 56.033 54.840 0.161 0.000 0.745 30 L CB -0.458 41.622 42.059 0.035 0.000 0.894 30 L HN 0.141 nan 8.230 nan 0.000 0.432 31 A N 0.018 122.933 122.820 0.159 0.000 1.865 31 A HA -0.265 4.055 4.320 0.000 0.000 0.217 31 A C 1.915 179.562 177.584 0.103 0.000 1.191 31 A CA 2.184 54.298 52.037 0.129 0.000 0.623 31 A CB -0.693 18.358 19.000 0.085 0.000 0.826 31 A HN 0.393 nan 8.150 nan 0.000 0.444 32 D N 0.047 120.500 120.400 0.088 0.000 2.263 32 D HA -0.096 4.544 4.640 0.000 0.000 0.208 32 D C 1.068 177.409 176.300 0.068 0.000 0.971 32 D CA 0.828 54.867 54.000 0.065 0.000 0.867 32 D CB -0.477 40.357 40.800 0.056 0.000 0.929 32 D HN 0.554 nan 8.370 nan 0.000 0.492 33 N N -0.260 118.509 118.700 0.116 0.000 2.314 33 N HA 0.102 4.842 4.740 0.000 0.000 0.200 33 N C 0.899 176.411 175.510 0.003 0.000 1.135 33 N CA 0.403 53.517 53.050 0.107 0.000 0.835 33 N CB 1.085 39.703 38.487 0.219 0.000 0.989 33 N HN 0.152 nan 8.380 nan 0.000 0.478 34 G N 0.874 109.672 108.800 -0.003 0.000 2.141 34 G HA2 -0.258 3.702 3.960 0.000 0.000 0.242 34 G HA3 -0.258 3.702 3.960 0.000 0.000 0.242 34 G C -0.165 174.633 174.900 -0.172 0.000 0.982 34 G CA -0.380 44.654 45.100 -0.109 0.000 0.662 34 G HN 0.249 nan 8.290 nan 0.000 0.527 35 F N 1.116 121.090 119.950 0.041 0.000 2.394 35 F HA 0.592 5.119 4.527 0.000 0.000 0.340 35 F C 1.318 177.160 175.800 0.070 0.000 1.105 35 F CA -0.723 57.314 58.000 0.063 0.000 1.124 35 F CB 0.958 39.998 39.000 0.067 0.000 1.145 35 F HN -0.117 nan 8.300 nan 0.000 0.505 36 R N 2.228 122.909 120.500 0.302 0.000 2.308 36 R HA 0.559 4.899 4.340 0.000 0.000 0.305 36 R C -1.223 175.322 176.300 0.409 0.000 1.053 36 R CA -0.607 55.641 56.100 0.246 0.000 0.957 36 R CB 1.424 31.818 30.300 0.156 0.000 1.022 36 R HN 0.368 nan 8.270 nan 0.000 0.461 37 V N 1.891 122.013 119.914 0.347 0.000 2.495 37 V HA 0.543 4.663 4.120 0.000 0.000 0.298 37 V C 0.467 176.858 176.094 0.495 0.000 1.031 37 V CA -0.851 61.656 62.300 0.344 0.000 0.871 37 V CB 1.938 33.867 31.823 0.177 0.000 0.988 37 V HN 0.945 nan 8.190 nan 0.000 0.432 38 G N 3.811 112.876 108.800 0.441 0.000 2.420 38 G HA2 0.812 4.772 3.960 0.000 0.000 0.331 38 G HA3 0.812 4.772 3.960 0.000 0.000 0.331 38 G C -1.156 173.836 174.900 0.153 0.000 1.168 38 G CA -0.581 44.758 45.100 0.398 0.000 0.936 38 G HN 0.598 nan 8.290 nan 0.000 0.479 39 I N 0.910 121.552 120.570 0.120 0.000 2.545 39 I HA 0.392 4.562 4.170 0.000 0.000 0.292 39 I C -0.690 175.403 176.117 -0.040 0.000 1.040 39 I CA -1.059 60.248 61.300 0.013 0.000 1.068 39 I CB 2.591 40.598 38.000 0.012 0.000 1.251 39 I HN 0.093 nan 8.210 nan 0.000 0.424 40 V N 3.678 123.532 119.914 -0.101 0.000 2.487 40 V HA 0.474 4.594 4.120 0.000 0.000 0.298 40 V C 0.035 176.053 176.094 -0.127 0.000 1.028 40 V CA -0.564 61.641 62.300 -0.158 0.000 0.860 40 V CB 1.937 33.626 31.823 -0.223 0.000 0.991 40 V HN 0.853 nan 8.190 nan 0.000 0.427 41 T N 1.492 115.960 114.554 -0.144 0.000 2.824 41 T HA 0.723 5.073 4.350 0.000 0.000 0.280 41 T C 0.421 175.043 174.700 -0.129 0.000 0.995 41 T CA -0.295 61.747 62.100 -0.097 0.000 1.009 41 T CB 1.647 70.374 68.868 -0.234 0.000 0.955 41 T HN 0.886 nan 8.240 nan 0.000 0.452 42 G N 0.612 109.402 108.800 -0.016 0.000 2.599 42 G HA2 0.475 4.435 3.960 0.000 0.000 0.264 42 G HA3 0.475 4.435 3.960 0.000 0.000 0.264 42 G C 0.938 175.800 174.900 -0.063 0.000 1.200 42 G CA -0.514 44.572 45.100 -0.023 0.000 0.896 42 G HN 1.021 nan 8.290 nan 0.000 0.536 43 G N -1.148 107.627 108.800 -0.042 0.000 2.539 43 G HA2 0.424 4.384 3.960 0.000 0.000 0.215 43 G HA3 0.424 4.384 3.960 0.000 0.000 0.215 43 G C 1.224 176.138 174.900 0.023 0.000 1.141 43 G CA 0.949 46.023 45.100 -0.044 0.000 0.806 43 G HN 1.875 nan 8.290 nan 0.000 0.533 44 G N 0.130 108.973 108.800 0.072 0.000 2.564 44 G HA2 -0.250 3.710 3.960 0.000 0.000 0.273 44 G HA3 -0.250 3.710 3.960 0.000 0.000 0.273 44 G C 1.552 176.508 174.900 0.094 0.000 1.242 44 G CA 1.478 46.646 45.100 0.113 0.000 0.951 44 G HN 1.326 nan 8.290 nan 0.000 0.564 45 S N -1.633 114.129 115.700 0.103 0.000 2.414 45 S HA -0.025 4.445 4.470 0.000 0.000 0.227 45 S C 2.241 176.908 174.600 0.112 0.000 1.022 45 S CA 2.248 60.503 58.200 0.092 0.000 0.958 45 S CB -0.631 62.618 63.200 0.082 0.000 0.797 45 S HN 1.137 nan 8.310 nan 0.000 0.493 46 T N 3.008 117.638 114.554 0.127 0.000 2.665 46 T HA -0.056 4.294 4.350 0.000 0.000 0.268 46 T C 2.201 177.037 174.700 0.227 0.000 1.035 46 T CA 1.629 63.840 62.100 0.185 0.000 1.151 46 T CB -0.919 68.023 68.868 0.123 0.000 0.862 46 T HN 0.651 nan 8.240 nan 0.000 0.438 47 A N 1.769 124.665 122.820 0.127 0.000 1.858 47 A HA -0.148 4.172 4.320 0.000 0.000 0.216 47 A C 2.394 180.065 177.584 0.144 0.000 1.190 47 A CA 1.779 53.886 52.037 0.116 0.000 0.617 47 A CB -0.613 18.419 19.000 0.054 0.000 0.827 47 A HN 0.419 nan 8.150 nan 0.000 0.443 48 R N -1.016 119.549 120.500 0.108 0.000 2.091 48 R HA -0.146 4.194 4.340 0.000 0.000 0.238 48 R C 2.528 178.881 176.300 0.088 0.000 1.136 48 R CA 1.742 57.893 56.100 0.086 0.000 0.959 48 R CB -0.346 29.993 30.300 0.064 0.000 0.856 48 R HN 0.618 nan 8.270 nan 0.000 0.437 49 R N -0.215 120.344 120.500 0.098 0.000 2.094 49 R HA -0.217 4.123 4.340 0.000 0.000 0.239 49 R C 1.820 178.122 176.300 0.002 0.000 1.137 49 R CA 1.860 57.987 56.100 0.044 0.000 0.943 49 R CB -0.341 29.991 30.300 0.053 0.000 0.850 49 R HN 0.236 nan 8.270 nan 0.000 0.433 50 Y N 0.436 120.757 120.300 0.036 0.000 2.200 50 Y HA -0.133 4.417 4.550 0.000 0.000 0.290 50 Y C 2.188 178.115 175.900 0.045 0.000 1.137 50 Y CA 1.527 59.652 58.100 0.041 0.000 1.163 50 Y CB -0.157 38.336 38.460 0.055 0.000 0.988 50 Y HN 0.066 nan 8.280 nan 0.000 0.518 51 I N 0.015 120.700 120.570 0.191 0.000 2.163 51 I HA -0.368 3.802 4.170 0.000 0.000 0.243 51 I C 2.562 178.723 176.117 0.074 0.000 1.085 51 I CA 1.656 63.030 61.300 0.123 0.000 1.347 51 I CB -0.353 37.706 38.000 0.098 0.000 1.044 51 I HN 0.155 nan 8.210 nan 0.000 0.408 52 K N 0.923 121.353 120.400 0.049 0.000 2.002 52 K HA -0.235 4.085 4.320 0.000 0.000 0.209 52 K C 2.253 178.857 176.600 0.007 0.000 1.048 52 K CA 1.550 57.850 56.287 0.022 0.000 0.930 52 K CB -0.177 32.328 32.500 0.010 0.000 0.714 52 K HN 0.093 nan 8.250 nan 0.000 0.438 53 L N 1.059 122.271 121.223 -0.017 0.000 2.012 53 L HA -0.168 4.172 4.340 0.000 0.000 0.210 53 L C 2.282 179.150 176.870 -0.003 0.000 1.073 53 L CA 2.171 56.990 54.840 -0.035 0.000 0.748 53 L CB -0.608 41.390 42.059 -0.101 0.000 0.891 53 L HN 0.275 nan 8.230 nan 0.000 0.431 54 A N -0.803 122.035 122.820 0.030 0.000 1.930 54 A HA -0.231 4.089 4.320 0.000 0.000 0.217 54 A C 2.503 180.114 177.584 0.045 0.000 1.175 54 A CA 1.665 53.733 52.037 0.052 0.000 0.627 54 A CB -0.635 18.425 19.000 0.101 0.000 0.815 54 A HN 0.487 nan 8.150 nan 0.000 0.443 55 R N -0.044 120.483 120.500 0.046 0.000 2.096 55 R HA -0.158 4.182 4.340 0.000 0.000 0.235 55 R C 1.890 178.204 176.300 0.024 0.000 1.127 55 R CA 1.718 57.842 56.100 0.039 0.000 0.968 55 R CB -0.267 30.055 30.300 0.037 0.000 0.861 55 R HN 0.672 nan 8.270 nan 0.000 0.440 56 E N 0.339 120.548 120.200 0.014 0.000 2.204 56 E HA -0.181 4.169 4.350 0.000 0.000 0.195 56 E C 1.658 178.261 176.600 0.004 0.000 0.990 56 E CA 1.442 57.845 56.400 0.006 0.000 0.821 56 E CB -0.130 29.569 29.700 -0.003 0.000 0.750 56 E HN 0.606 nan 8.360 nan 0.000 0.477 57 I N -3.958 116.616 120.570 0.006 0.000 3.875 57 I HA 0.370 4.540 4.170 0.000 0.000 0.329 57 I C 1.061 177.181 176.117 0.005 0.000 1.295 57 I CA 0.362 61.663 61.300 0.002 0.000 1.129 57 I CB 0.336 38.334 38.000 -0.003 0.000 1.008 57 I HN 0.069 nan 8.210 nan 0.000 0.413 58 G N 2.146 110.954 108.800 0.013 0.000 2.141 58 G HA2 -0.239 3.721 3.960 0.000 0.000 0.242 58 G HA3 -0.239 3.721 3.960 0.000 0.000 0.242 58 G C 0.092 175.006 174.900 0.023 0.000 0.982 58 G CA -0.006 45.104 45.100 0.016 0.000 0.662 58 G HN 0.471 nan 8.290 nan 0.000 0.527 59 I N 1.853 122.442 120.570 0.031 0.000 2.618 59 I HA 0.363 4.533 4.170 0.000 0.000 0.284 59 I C 1.648 177.825 176.117 0.100 0.000 1.146 59 I CA 0.508 61.836 61.300 0.047 0.000 1.425 59 I CB 0.683 38.718 38.000 0.058 0.000 1.383 59 I HN 0.201 nan 8.210 nan 0.000 0.562 60 G N 3.978 112.866 108.800 0.147 0.000 2.636 60 G HA2 -0.012 3.948 3.960 0.000 0.000 0.246 60 G HA3 -0.012 3.948 3.960 0.000 0.000 0.246 60 G C 0.669 175.686 174.900 0.195 0.000 1.216 60 G CA -0.280 44.930 45.100 0.183 0.000 0.854 60 G HN 0.752 nan 8.290 nan 0.000 0.572 61 E N 0.604 120.872 120.200 0.114 0.000 2.153 61 E HA -0.098 4.252 4.350 0.000 0.000 0.194 61 E C 2.683 179.301 176.600 0.030 0.000 0.988 61 E CA 1.704 58.144 56.400 0.067 0.000 0.811 61 E CB -0.254 29.469 29.700 0.038 0.000 0.746 61 E HN 0.507 nan 8.360 nan 0.000 0.466 62 A N -0.475 122.331 122.820 -0.024 0.000 1.883 62 A HA -0.200 4.120 4.320 0.000 0.000 0.217 62 A C 1.920 179.355 177.584 -0.247 0.000 1.186 62 A CA 1.673 53.589 52.037 -0.201 0.000 0.624 62 A CB -0.905 17.858 19.000 -0.395 0.000 0.822 62 A HN 0.421 nan 8.150 nan 0.000 0.444 63 Y N -0.019 120.313 120.300 0.053 0.000 2.337 63 Y HA 0.028 4.578 4.550 0.000 0.000 0.293 63 Y C 2.143 178.091 175.900 0.080 0.000 1.123 63 Y CA 0.827 58.971 58.100 0.072 0.000 1.201 63 Y CB -0.406 38.095 38.460 0.067 0.000 1.011 63 Y HN 0.158 nan 8.280 nan 0.000 0.545 64 L N -0.374 120.961 121.223 0.185 0.000 2.017 64 L HA -0.238 4.102 4.340 0.000 0.000 0.208 64 L C 1.972 178.896 176.870 0.090 0.000 1.073 64 L CA 1.433 56.353 54.840 0.132 0.000 0.745 64 L CB -0.550 41.569 42.059 0.100 0.000 0.894 64 L HN 0.159 nan 8.230 nan 0.000 0.432 65 D N 0.299 120.725 120.400 0.043 0.000 2.123 65 D HA -0.170 4.470 4.640 0.000 0.000 0.196 65 D C 2.405 178.707 176.300 0.004 0.000 0.992 65 D CA 1.225 55.229 54.000 0.006 0.000 0.833 65 D CB -0.176 40.607 40.800 -0.029 0.000 0.954 65 D HN 0.256 nan 8.370 nan 0.000 0.455 66 L N 0.172 121.410 121.223 0.025 0.000 2.083 66 L HA -0.151 4.189 4.340 0.000 0.000 0.209 66 L C 2.567 179.538 176.870 0.168 0.000 1.083 66 L CA 0.566 55.442 54.840 0.060 0.000 0.752 66 L CB -0.312 41.823 42.059 0.125 0.000 0.899 66 L HN 0.060 nan 8.230 nan 0.000 0.433 67 L N -0.595 120.747 121.223 0.199 0.000 2.046 67 L HA -0.136 4.204 4.340 0.000 0.000 0.208 67 L C 2.683 179.622 176.870 0.115 0.000 1.077 67 L CA 1.373 56.333 54.840 0.201 0.000 0.747 67 L CB -1.114 41.068 42.059 0.203 0.000 0.896 67 L HN 0.311 nan 8.230 nan 0.000 0.432 68 G N 0.253 109.097 108.800 0.074 0.000 2.418 68 G HA2 -0.231 3.729 3.960 0.000 0.000 0.217 68 G HA3 -0.231 3.729 3.960 0.000 0.000 0.217 68 G C 1.589 176.467 174.900 -0.037 0.000 1.158 68 G CA 0.734 45.849 45.100 0.024 0.000 0.771 68 G HN 0.282 nan 8.290 nan 0.000 0.545 69 I N -0.911 119.609 120.570 -0.082 0.000 2.179 69 I HA -0.179 3.991 4.170 0.000 0.000 0.242 69 I C 2.607 178.571 176.117 -0.254 0.000 1.088 69 I CA 1.075 62.247 61.300 -0.213 0.000 1.357 69 I CB -0.258 37.561 38.000 -0.301 0.000 1.051 69 I HN 0.267 nan 8.210 nan 0.000 0.409 70 W N 0.610 121.872 121.300 -0.063 0.000 2.363 70 W HA -0.198 4.462 4.660 0.000 0.000 0.296 70 W C 2.741 179.186 176.519 -0.124 0.000 1.212 70 W CA 1.101 58.398 57.345 -0.080 0.000 1.260 70 W CB -0.363 29.046 29.460 -0.085 0.000 1.131 70 W HN 0.091 nan 8.180 nan 0.000 0.530 71 A N 0.270 123.116 122.820 0.043 0.000 1.902 71 A HA -0.256 4.064 4.320 0.000 0.000 0.217 71 A C 2.071 179.600 177.584 -0.091 0.000 1.181 71 A CA 2.410 54.418 52.037 -0.049 0.000 0.623 71 A CB -1.400 17.568 19.000 -0.052 0.000 0.818 71 A HN 0.276 nan 8.150 nan 0.000 0.443 72 S N -0.120 115.509 115.700 -0.119 0.000 2.399 72 S HA -0.201 4.269 4.470 0.000 0.000 0.231 72 S C 1.990 176.454 174.600 -0.227 0.000 1.022 72 S CA 1.332 59.414 58.200 -0.195 0.000 0.983 72 S CB -0.463 62.620 63.200 -0.195 0.000 0.803 72 S HN 0.613 nan 8.310 nan 0.000 0.480 73 R N 0.142 120.548 120.500 -0.156 0.000 2.092 73 R HA 0.122 4.462 4.340 0.000 0.000 0.231 73 R C 2.349 178.644 176.300 -0.008 0.000 1.119 73 R CA 1.127 57.151 56.100 -0.126 0.000 0.970 73 R CB -0.610 29.666 30.300 -0.039 0.000 0.864 73 R HN 0.400 nan 8.270 nan 0.000 0.440 74 L N 1.572 122.825 121.223 0.050 0.000 2.042 74 L HA -0.183 4.157 4.340 0.000 0.000 0.210 74 L C 1.139 177.941 176.870 -0.113 0.000 1.076 74 L CA 1.887 56.755 54.840 0.047 0.000 0.749 74 L CB -0.608 41.452 42.059 0.002 0.000 0.893 74 L HN 0.137 nan 8.230 nan 0.000 0.432 75 N N -0.654 117.860 118.700 -0.309 0.000 2.166 75 N HA -0.143 4.597 4.740 0.000 0.000 0.186 75 N C 1.842 177.065 175.510 -0.478 0.000 1.019 75 N CA 1.050 53.713 53.050 -0.644 0.000 0.856 75 N CB -0.263 37.422 38.487 -1.337 0.000 0.993 75 N HN 0.524 nan 8.380 nan 0.000 0.426 76 A N 0.526 123.115 122.820 -0.385 0.000 1.902 76 A HA -0.158 4.162 4.320 0.000 0.000 0.217 76 A C 1.656 178.988 177.584 -0.419 0.000 1.181 76 A CA 1.159 52.977 52.037 -0.365 0.000 0.623 76 A CB -0.885 17.868 19.000 -0.412 0.000 0.818 76 A HN 0.296 nan 8.150 nan 0.000 0.443 77 Y N -0.700 119.379 120.300 -0.368 0.000 2.165 77 Y HA -0.183 4.367 4.550 0.000 0.000 0.286 77 Y C 2.259 177.715 175.900 -0.740 0.000 1.155 77 Y CA 1.442 59.124 58.100 -0.696 0.000 1.164 77 Y CB -0.642 37.420 38.460 -0.662 0.000 0.978 77 Y HN 0.338 nan 8.280 nan 0.000 0.513 78 L N -0.545 120.562 121.223 -0.194 0.000 1.989 78 L HA -0.197 4.143 4.340 0.000 0.000 0.211 78 L C 2.228 179.132 176.870 0.056 0.000 1.071 78 L CA 1.624 56.464 54.840 0.000 0.000 0.749 78 L CB -1.037 41.075 42.059 0.089 0.000 0.890 78 L HN 0.055 nan 8.230 nan 0.000 0.431 79 V N -0.423 119.515 119.914 0.041 0.000 2.295 79 V HA -0.350 3.770 4.120 0.000 0.000 0.246 79 V C 2.614 178.734 176.094 0.044 0.000 1.049 79 V CA 2.240 64.594 62.300 0.090 0.000 1.024 79 V CB -0.572 31.302 31.823 0.085 0.000 0.648 79 V HN 0.619 nan 8.190 nan 0.000 0.447 80 M N -0.716 118.846 119.600 -0.064 0.000 2.117 80 M HA -0.195 4.285 4.480 0.000 0.000 0.262 80 M C 2.133 178.537 176.300 0.173 0.000 1.065 80 M CA 2.144 57.435 55.300 -0.014 0.000 1.114 80 M CB -0.253 32.257 32.600 -0.150 0.000 1.361 80 M HN 0.345 nan 8.290 nan 0.000 0.408 81 F N -0.359 119.645 119.950 0.089 0.000 2.293 81 F HA -0.183 4.344 4.527 0.000 0.000 0.300 81 F C 2.768 178.609 175.800 0.068 0.000 1.086 81 F CA 0.756 58.804 58.000 0.080 0.000 1.375 81 F CB -0.434 38.620 39.000 0.089 0.000 1.045 81 F HN 0.391 nan 8.300 nan 0.000 0.516 82 S N 0.365 116.216 115.700 0.251 0.000 2.481 82 S HA -0.066 4.405 4.470 0.000 0.000 0.231 82 S C 1.523 176.202 174.600 0.132 0.000 0.996 82 S CA 0.625 58.927 58.200 0.170 0.000 0.942 82 S CB -0.533 62.760 63.200 0.154 0.000 0.768 82 S HN 0.444 nan 8.310 nan 0.000 0.520 83 L N 0.120 121.423 121.223 0.133 0.000 2.513 83 L HA 0.175 4.515 4.340 0.000 0.000 0.222 83 L C 1.616 178.545 176.870 0.097 0.000 1.096 83 L CA 0.117 55.019 54.840 0.103 0.000 0.857 83 L CB -0.477 41.639 42.059 0.094 0.000 1.026 83 L HN 0.341 nan 8.230 nan 0.000 0.469 84 Q N -0.110 119.760 119.800 0.117 0.000 2.095 84 Q HA -0.388 3.952 4.340 0.000 0.000 0.396 84 Q C 0.781 176.824 176.000 0.072 0.000 0.650 84 Q CA 2.067 57.924 55.803 0.090 0.000 0.949 84 Q CB -1.121 27.656 28.738 0.065 0.000 2.635 84 Q HN 0.283 nan 8.270 nan 0.000 0.845 85 D N 0.561 120.995 120.400 0.056 0.000 2.224 85 D HA 0.043 4.683 4.640 0.000 0.000 0.205 85 D C 1.915 178.247 176.300 0.054 0.000 0.965 85 D CA 0.790 54.819 54.000 0.049 0.000 0.852 85 D CB -0.100 40.722 40.800 0.038 0.000 0.947 85 D HN 0.249 nan 8.370 nan 0.000 0.494 86 L N 0.102 121.360 121.223 0.058 0.000 2.191 86 L HA -0.029 4.311 4.340 0.000 0.000 0.212 86 L C 1.100 178.010 176.870 0.068 0.000 1.103 86 L CA 0.364 55.238 54.840 0.058 0.000 0.769 86 L CB -0.202 41.893 42.059 0.060 0.000 0.908 86 L HN -0.070 nan 8.230 nan 0.000 0.438 87 A N -1.506 121.364 122.820 0.083 0.000 2.312 87 A HA 0.322 4.642 4.320 0.000 0.000 0.326 87 A C -1.080 176.575 177.584 0.119 0.000 1.172 87 A CA -0.429 51.669 52.037 0.102 0.000 0.821 87 A CB 0.309 19.368 19.000 0.097 0.000 1.166 87 A HN 0.125 nan 8.150 nan 0.000 0.493 88 Y N 2.973 123.277 120.300 0.007 0.000 2.526 88 Y HA 0.240 4.790 4.550 0.000 0.000 0.330 88 Y C 0.445 176.361 175.900 0.027 0.000 1.156 88 Y CA -0.368 57.714 58.100 -0.030 0.000 1.419 88 Y CB 0.551 38.947 38.460 -0.108 0.000 1.250 88 Y HN 0.529 nan 8.280 nan 0.000 0.540 89 M N 8.286 127.558 119.600 -0.547 0.000 3.561 89 M HA 0.117 4.597 4.480 0.000 0.000 0.230 89 M C -0.808 175.319 176.300 -0.289 0.000 1.387 89 M CA 0.529 55.675 55.300 -0.257 0.000 1.570 89 M CB -1.452 31.090 32.600 -0.096 0.000 1.057 89 M HN 0.683 nan 8.290 nan 0.000 0.607 90 H N -0.068 118.785 119.070 -0.362 0.000 3.087 90 H HA 0.340 4.896 4.556 0.000 0.000 0.348 90 H C -1.888 173.408 175.328 -0.054 0.000 1.092 90 H CA -0.384 55.576 56.048 -0.148 0.000 1.285 90 H CB 2.111 31.773 29.762 -0.166 0.000 1.875 90 H HN 0.077 nan 8.280 nan 0.000 0.512 91 V N 7.598 127.181 119.914 -0.553 0.000 2.368 91 V HA 0.201 4.321 4.120 0.000 0.000 0.266 91 V C -1.931 173.840 176.094 -0.538 0.000 1.045 91 V CA -1.258 60.720 62.300 -0.536 0.000 0.899 91 V CB 0.802 32.114 31.823 -0.851 0.000 1.006 91 V HN 0.566 nan 8.190 nan 0.000 0.470 92 P HA 0.179 nan 4.420 nan 0.000 0.271 92 P C -0.234 177.120 177.300 0.089 0.000 1.216 92 P CA -0.142 63.013 63.100 0.090 0.000 0.776 92 P CB 1.078 32.968 31.700 0.317 0.000 0.881 93 Q N 0.252 120.082 119.800 0.050 0.000 2.319 93 Q HA 0.128 4.468 4.340 0.000 0.000 0.209 93 Q C 0.560 176.517 176.000 -0.073 0.000 0.884 93 Q CA 0.199 56.007 55.803 0.008 0.000 0.938 93 Q CB 0.430 29.146 28.738 -0.035 0.000 1.098 93 Q HN 0.614 nan 8.270 nan 0.000 0.517 94 S N -1.530 113.950 115.700 -0.367 0.000 2.638 94 S HA 0.269 4.739 4.470 0.000 0.000 0.274 94 S C 0.322 174.143 174.600 -1.298 0.000 1.157 94 S CA -0.882 56.769 58.200 -0.916 0.000 0.826 94 S CB 0.993 63.959 63.200 -0.390 0.000 1.139 94 S HN 0.050 nan 8.310 nan 0.000 0.474 95 L N 1.142 121.562 121.223 -1.339 0.000 2.046 95 L HA -0.053 4.287 4.340 0.000 0.000 0.208 95 L C 2.231 179.001 176.870 -0.166 0.000 1.077 95 L CA 2.206 56.696 54.840 -0.583 0.000 0.747 95 L CB -1.422 40.478 42.059 -0.265 0.000 0.896 95 L HN 0.968 nan 8.230 nan 0.000 0.432 96 E N -0.129 119.968 120.200 -0.172 0.000 2.070 96 E HA -0.280 4.070 4.350 0.000 0.000 0.197 96 E C 1.946 178.541 176.600 -0.009 0.000 1.004 96 E CA 1.733 58.097 56.400 -0.060 0.000 0.805 96 E CB -0.085 29.578 29.700 -0.062 0.000 0.744 96 E HN 0.605 nan 8.360 nan 0.000 0.451 97 E N -0.059 120.130 120.200 -0.019 0.000 2.150 97 E HA -0.171 4.179 4.350 0.000 0.000 0.193 97 E C 1.833 178.523 176.600 0.150 0.000 0.985 97 E CA 0.608 57.055 56.400 0.079 0.000 0.814 97 E CB -0.151 29.630 29.700 0.135 0.000 0.752 97 E HN 0.223 nan 8.360 nan 0.000 0.466 98 F N 1.443 121.409 119.950 0.027 0.000 2.134 98 F HA -0.181 4.346 4.527 0.000 0.000 0.299 98 F C 1.943 177.835 175.800 0.153 0.000 1.097 98 F CA 1.275 59.350 58.000 0.125 0.000 1.264 98 F CB -0.101 38.970 39.000 0.118 0.000 1.001 98 F HN -0.107 nan 8.300 nan 0.000 0.479 99 I N 0.343 120.969 120.570 0.094 0.000 2.208 99 I HA -0.343 3.827 4.170 0.000 0.000 0.245 99 I C 2.611 178.717 176.117 -0.019 0.000 1.097 99 I CA 1.886 63.205 61.300 0.031 0.000 1.363 99 I CB -0.643 37.413 38.000 0.094 0.000 1.051 99 I HN 0.336 nan 8.210 nan 0.000 0.413 100 Q N 0.806 120.604 119.800 -0.004 0.000 2.050 100 Q HA -0.247 4.093 4.340 0.000 0.000 0.202 100 Q C 1.699 177.696 176.000 -0.006 0.000 0.980 100 Q CA 1.961 57.757 55.803 -0.013 0.000 0.840 100 Q CB 0.068 28.815 28.738 0.016 0.000 0.898 100 Q HN 0.420 nan 8.270 nan 0.000 0.424 101 D N -0.108 120.301 120.400 0.016 0.000 2.117 101 D HA -0.193 4.447 4.640 0.000 0.000 0.197 101 D C 1.312 177.583 176.300 -0.049 0.000 0.987 101 D CA 0.815 54.810 54.000 -0.008 0.000 0.829 101 D CB -0.625 40.294 40.800 0.199 0.000 0.961 101 D HN 0.480 nan 8.370 nan 0.000 0.460 102 W N 1.427 122.475 121.300 -0.421 0.000 2.421 102 W HA -0.129 4.531 4.660 0.000 0.000 0.270 102 W C 1.566 177.951 176.519 -0.225 0.000 1.233 102 W CA 0.801 57.900 57.345 -0.410 0.000 1.226 102 W CB 0.028 29.082 29.460 -0.677 0.000 1.121 102 W HN -0.098 nan 8.180 nan 0.000 0.579 103 S N -0.186 115.420 115.700 -0.157 0.000 2.537 103 S HA -0.177 4.293 4.470 0.000 0.000 0.240 103 S C 0.687 175.014 174.600 -0.455 0.000 0.981 103 S CA 1.018 59.045 58.200 -0.289 0.000 0.948 103 S CB -0.393 62.619 63.200 -0.312 0.000 0.759 103 S HN 0.373 nan 8.310 nan 0.000 0.531 104 H N -0.160 118.669 119.070 -0.402 0.000 2.539 104 H HA 0.303 4.859 4.556 0.000 0.000 0.267 104 H C 1.706 176.856 175.328 -0.296 0.000 0.982 104 H CA 0.336 56.163 56.048 -0.368 0.000 1.146 104 H CB -0.180 29.250 29.762 -0.554 0.000 1.382 104 H HN 0.366 nan 8.280 nan 0.000 0.577 105 G N 0.276 108.893 108.800 -0.305 0.000 2.168 105 G HA2 -0.327 3.634 3.960 0.000 0.000 0.263 105 G HA3 -0.327 3.634 3.960 0.000 0.000 0.263 105 G C 0.321 175.055 174.900 -0.276 0.000 0.977 105 G CA 0.519 45.429 45.100 -0.316 0.000 0.659 105 G HN 0.413 nan 8.290 nan 0.000 0.533 106 K N -0.869 119.387 120.400 -0.240 0.000 2.316 106 K HA 0.676 4.996 4.320 0.000 0.000 0.234 106 K C 0.465 176.983 176.600 -0.137 0.000 1.054 106 K CA -1.005 55.212 56.287 -0.116 0.000 0.879 106 K CB 1.905 34.424 32.500 0.031 0.000 1.252 106 K HN 0.003 nan 8.250 nan 0.000 0.471 107 V N 1.935 121.850 119.914 0.002 0.000 2.673 107 V HA 0.040 4.160 4.120 0.000 0.000 0.303 107 V C -0.185 176.020 176.094 0.186 0.000 1.046 107 V CA -0.072 62.291 62.300 0.105 0.000 1.126 107 V CB 0.832 32.724 31.823 0.116 0.000 0.934 107 V HN 0.343 nan 8.190 nan 0.000 0.487 108 V N 5.705 125.818 119.914 0.332 0.000 2.495 108 V HA 0.454 4.574 4.120 0.000 0.000 0.298 108 V C -0.229 176.046 176.094 0.302 0.000 1.031 108 V CA -0.571 61.943 62.300 0.356 0.000 0.871 108 V CB 1.973 34.083 31.823 0.478 0.000 0.988 108 V HN 0.608 nan 8.190 nan 0.000 0.432 109 V N 3.902 123.911 119.914 0.157 0.000 2.417 109 V HA 0.663 4.783 4.120 0.000 0.000 0.291 109 V C 0.134 176.213 176.094 -0.026 0.000 1.024 109 V CA -0.253 62.071 62.300 0.040 0.000 0.861 109 V CB 1.750 33.540 31.823 -0.054 0.000 0.985 109 V HN 0.977 nan 8.190 nan 0.000 0.436 110 T N 2.700 117.228 114.554 -0.043 0.000 2.907 110 T HA 0.756 5.106 4.350 0.000 0.000 0.292 110 T C 0.468 175.037 174.700 -0.217 0.000 1.043 110 T CA -0.166 61.880 62.100 -0.089 0.000 1.003 110 T CB 2.126 70.989 68.868 -0.009 0.000 1.084 110 T HN 0.869 nan 8.240 nan 0.000 0.483 111 G N 0.100 108.744 108.800 -0.260 0.000 2.940 111 G HA2 0.669 4.629 3.960 0.000 0.000 0.164 111 G HA3 0.669 4.629 3.960 0.000 0.000 0.164 111 G C 0.439 175.093 174.900 -0.410 0.000 1.326 111 G CA -0.422 44.493 45.100 -0.307 0.000 1.020 111 G HN 0.919 nan 8.290 nan 0.000 0.586 112 G N -1.758 106.825 108.800 -0.360 0.000 2.667 112 G HA2 0.387 4.347 3.960 0.000 0.000 0.250 112 G HA3 0.387 4.347 3.960 0.000 0.000 0.250 112 G C -0.190 174.575 174.900 -0.226 0.000 1.212 112 G CA -0.105 44.765 45.100 -0.382 0.000 0.874 112 G HN 0.200 nan 8.290 nan 0.000 0.561 113 F N -1.366 118.474 119.950 -0.183 0.000 2.537 113 F HA 0.372 4.899 4.527 0.000 0.000 0.275 113 F C 1.041 176.751 175.800 -0.150 0.000 0.947 113 F CA 0.054 57.957 58.000 -0.161 0.000 1.238 113 F CB -0.037 38.890 39.000 -0.120 0.000 1.071 113 F HN 0.405 nan 8.300 nan 0.000 0.749 114 Q N 0.376 120.218 119.800 0.069 0.000 2.320 114 Q HA 0.365 4.705 4.340 0.000 0.000 0.272 114 Q C -2.918 173.064 176.000 -0.030 0.000 1.023 114 Q CA -2.014 53.795 55.803 0.010 0.000 0.855 114 Q CB 2.825 31.582 28.738 0.033 0.000 1.367 114 Q HN -0.179 nan 8.270 nan 0.000 0.406 115 P HA 0.117 nan 4.420 nan 0.000 0.268 115 P C 0.201 177.478 177.300 -0.039 0.000 1.208 115 P CA 1.425 64.493 63.100 -0.054 0.000 0.777 115 P CB 0.496 32.150 31.700 -0.076 0.000 0.875 116 G N 0.027 108.807 108.800 -0.034 0.000 2.157 116 G HA2 -0.153 3.807 3.960 0.000 0.000 0.239 116 G HA3 -0.153 3.807 3.960 0.000 0.000 0.239 116 G C -0.111 174.773 174.900 -0.027 0.000 0.982 116 G CA 0.284 45.368 45.100 -0.025 0.000 0.650 116 G HN 0.808 nan 8.290 nan 0.000 0.527 117 Q N -0.670 119.108 119.800 -0.036 0.000 2.687 117 Q HA 0.780 5.120 4.340 0.000 0.000 0.305 117 Q C -0.157 175.806 176.000 -0.061 0.000 1.006 117 Q CA -0.202 55.574 55.803 -0.045 0.000 0.763 117 Q CB 1.326 30.036 28.738 -0.047 0.000 1.506 117 Q HN 0.885 nan 8.270 nan 0.000 0.459 118 S N -0.921 114.736 115.700 -0.072 0.000 2.747 118 S HA 0.350 4.820 4.470 0.000 0.000 0.300 118 S C 0.889 175.408 174.600 -0.136 0.000 1.121 118 S CA 0.107 58.256 58.200 -0.086 0.000 0.995 118 S CB 1.161 64.324 63.200 -0.061 0.000 1.113 118 S HN 0.814 nan 8.310 nan 0.000 0.547 119 T N -2.072 112.394 114.554 -0.147 0.000 3.007 119 T HA 0.062 4.412 4.350 0.000 0.000 0.270 119 T C 1.811 176.400 174.700 -0.185 0.000 1.107 119 T CA 0.795 62.772 62.100 -0.205 0.000 1.118 119 T CB -0.789 67.970 68.868 -0.182 0.000 0.889 119 T HN 0.848 nan 8.240 nan 0.000 0.506 120 A N 1.647 124.391 122.820 -0.126 0.000 1.930 120 A HA 0.415 4.735 4.320 0.000 0.000 0.217 120 A C 2.776 180.285 177.584 -0.125 0.000 1.175 120 A CA 1.430 53.401 52.037 -0.109 0.000 0.627 120 A CB -1.246 17.713 19.000 -0.068 0.000 0.815 120 A HN 0.687 nan 8.150 nan 0.000 0.443 121 A N -0.485 122.262 122.820 -0.123 0.000 1.930 121 A HA 0.038 4.358 4.320 0.000 0.000 0.217 121 A C 2.196 179.682 177.584 -0.163 0.000 1.175 121 A CA 1.631 53.599 52.037 -0.115 0.000 0.627 121 A CB -0.855 18.094 19.000 -0.086 0.000 0.815 121 A HN 0.349 nan 8.150 nan 0.000 0.443 122 V N -0.017 119.740 119.914 -0.263 0.000 2.287 122 V HA -0.289 3.831 4.120 0.000 0.000 0.248 122 V C 3.068 178.942 176.094 -0.367 0.000 1.053 122 V CA 2.042 64.076 62.300 -0.444 0.000 1.027 122 V CB -1.267 30.094 31.823 -0.770 0.000 0.646 122 V HN 0.614 nan 8.190 nan 0.000 0.447 123 A N -0.140 122.502 122.820 -0.296 0.000 1.933 123 A HA -0.126 4.194 4.320 0.000 0.000 0.218 123 A C 2.413 179.865 177.584 -0.219 0.000 1.175 123 A CA 2.164 54.047 52.037 -0.256 0.000 0.628 123 A CB -0.753 18.134 19.000 -0.188 0.000 0.814 123 A HN 0.586 nan 8.150 nan 0.000 0.444 124 A N -0.302 122.417 122.820 -0.169 0.000 1.898 124 A HA -0.008 4.312 4.320 0.000 0.000 0.216 124 A C 2.159 179.662 177.584 -0.137 0.000 1.181 124 A CA 1.437 53.396 52.037 -0.130 0.000 0.620 124 A CB -0.599 18.345 19.000 -0.094 0.000 0.819 124 A HN 0.464 nan 8.150 nan 0.000 0.442 125 L N -0.791 120.351 121.223 -0.134 0.000 2.046 125 L HA -0.158 4.182 4.340 0.000 0.000 0.208 125 L C 2.495 179.254 176.870 -0.184 0.000 1.077 125 L CA 1.042 55.822 54.840 -0.101 0.000 0.747 125 L CB -0.466 41.589 42.059 -0.006 0.000 0.896 125 L HN 0.249 nan 8.230 nan 0.000 0.432 126 V N -0.362 119.350 119.914 -0.337 0.000 2.453 126 V HA -0.200 3.920 4.120 0.000 0.000 0.247 126 V C 2.659 178.452 176.094 -0.502 0.000 1.048 126 V CA 1.542 63.422 62.300 -0.699 0.000 1.049 126 V CB -0.363 30.880 31.823 -0.967 0.000 0.672 126 V HN 0.451 nan 8.190 nan 0.000 0.457 127 A N -0.370 122.257 122.820 -0.322 0.000 1.883 127 A HA -0.300 4.020 4.320 0.000 0.000 0.217 127 A C 2.249 179.742 177.584 -0.152 0.000 1.186 127 A CA 2.179 54.090 52.037 -0.210 0.000 0.624 127 A CB -0.564 18.350 19.000 -0.144 0.000 0.822 127 A HN 0.626 nan 8.150 nan 0.000 0.444 128 E N -0.259 119.865 120.200 -0.127 0.000 2.058 128 E HA -0.146 4.204 4.350 0.000 0.000 0.194 128 E C 2.072 178.634 176.600 -0.065 0.000 0.997 128 E CA 1.151 57.504 56.400 -0.077 0.000 0.801 128 E CB -0.259 29.404 29.700 -0.062 0.000 0.746 128 E HN 0.537 nan 8.360 nan 0.000 0.450 129 A N 0.576 123.347 122.820 -0.081 0.000 2.014 129 A HA -0.100 4.220 4.320 0.000 0.000 0.218 129 A C 2.157 179.724 177.584 -0.028 0.000 1.163 129 A CA 1.466 53.493 52.037 -0.016 0.000 0.652 129 A CB -0.303 18.729 19.000 0.053 0.000 0.808 129 A HN 0.374 nan 8.150 nan 0.000 0.449 130 S N -1.440 114.172 115.700 -0.148 0.000 2.605 130 S HA 0.197 4.667 4.470 0.000 0.000 0.217 130 S C 0.600 175.180 174.600 -0.034 0.000 0.958 130 S CA 0.646 58.681 58.200 -0.275 0.000 0.919 130 S CB -0.483 62.254 63.200 -0.772 0.000 0.780 130 S HN 0.669 nan 8.310 nan 0.000 0.507 131 S N 1.030 116.722 115.700 -0.013 0.000 3.614 131 S HA -0.147 4.323 4.470 0.000 0.000 0.360 131 S C 0.119 174.743 174.600 0.040 0.000 1.023 131 S CA 0.605 58.820 58.200 0.025 0.000 1.114 131 S CB -2.203 61.034 63.200 0.061 0.000 0.907 131 S HN 0.699 nan 8.310 nan 0.000 0.470 132 S N 0.844 116.546 115.700 0.004 0.000 2.499 132 S HA 0.209 4.679 4.470 0.000 0.000 0.275 132 S C 1.347 175.961 174.600 0.022 0.000 1.257 132 S CA -0.741 57.477 58.200 0.031 0.000 1.050 132 S CB 1.122 64.315 63.200 -0.013 0.000 0.937 132 S HN 0.448 nan 8.310 nan 0.000 0.490 133 K N 1.384 121.815 120.400 0.052 0.000 2.365 133 K HA 0.051 4.371 4.320 0.000 0.000 0.197 133 K C 0.023 176.639 176.600 0.026 0.000 1.042 133 K CA 0.677 56.987 56.287 0.039 0.000 0.987 133 K CB 0.203 32.737 32.500 0.056 0.000 0.779 133 K HN 0.427 nan 8.250 nan 0.000 0.484 134 T N 1.530 116.100 114.554 0.026 0.000 2.879 134 T HA 0.342 4.692 4.350 0.000 0.000 0.290 134 T C -1.459 173.222 174.700 -0.031 0.000 0.993 134 T CA -0.737 61.362 62.100 -0.002 0.000 0.975 134 T CB 1.821 70.692 68.868 0.005 0.000 0.981 134 T HN -0.082 nan 8.240 nan 0.000 0.439 135 L N 4.630 125.824 121.223 -0.048 0.000 2.305 135 L HA 0.722 5.062 4.340 0.000 0.000 0.284 135 L C -1.003 175.826 176.870 -0.068 0.000 1.013 135 L CA -0.575 54.224 54.840 -0.067 0.000 0.819 135 L CB 1.180 43.195 42.059 -0.073 0.000 1.227 135 L HN 0.452 nan 8.230 nan 0.000 0.417 136 V N 6.154 126.021 119.914 -0.078 0.000 2.383 136 V HA 0.380 4.500 4.120 0.000 0.000 0.275 136 V C -0.124 175.931 176.094 -0.064 0.000 1.036 136 V CA -0.623 61.633 62.300 -0.074 0.000 0.889 136 V CB 1.499 33.269 31.823 -0.089 0.000 0.985 136 V HN 0.535 nan 8.190 nan 0.000 0.459 137 V N 5.099 124.983 119.914 -0.049 0.000 2.304 137 V HA 0.548 4.668 4.120 0.000 0.000 0.269 137 V C 0.606 176.694 176.094 -0.011 0.000 1.036 137 V CA -0.413 61.867 62.300 -0.032 0.000 0.840 137 V CB 1.233 33.041 31.823 -0.026 0.000 1.036 137 V HN 0.942 nan 8.190 nan 0.000 0.466 138 A N 3.996 126.820 122.820 0.007 0.000 2.294 138 A HA 0.715 5.035 4.320 0.000 0.000 0.316 138 A C 0.187 177.882 177.584 0.184 0.000 1.359 138 A CA -0.120 51.954 52.037 0.063 0.000 0.956 138 A CB 0.871 19.901 19.000 0.050 0.000 1.155 138 A HN 0.706 nan 8.150 nan 0.000 0.544 139 T N 0.406 115.028 114.554 0.113 0.000 2.693 139 T HA 0.348 4.698 4.350 0.000 0.000 0.278 139 T C 0.635 175.180 174.700 -0.258 0.000 0.994 139 T CA -0.072 62.102 62.100 0.124 0.000 1.033 139 T CB 0.845 69.758 68.868 0.074 0.000 1.342 139 T HN 0.646 nan 8.240 nan 0.000 0.538 140 N N 0.913 119.503 118.700 -0.184 0.000 2.295 140 N HA 0.190 4.930 4.740 0.000 0.000 0.221 140 N C -0.428 174.965 175.510 -0.196 0.000 1.129 140 N CA -0.123 52.702 53.050 -0.375 0.000 0.836 140 N CB 0.167 38.614 38.487 -0.067 0.000 1.040 140 N HN 0.245 nan 8.380 nan 0.000 0.494 141 V N 0.040 119.883 119.914 -0.118 0.000 2.925 141 V HA 0.200 4.320 4.120 0.000 0.000 0.311 141 V C -0.257 175.854 176.094 0.030 0.000 1.104 141 V CA -0.619 61.686 62.300 0.010 0.000 0.954 141 V CB 2.286 34.154 31.823 0.076 0.000 1.022 141 V HN -0.094 nan 8.190 nan 0.000 0.427 142 D N 2.706 123.171 120.400 0.107 0.000 2.312 142 D HA 0.254 4.894 4.640 0.000 0.000 0.211 142 D C 0.587 176.869 176.300 -0.030 0.000 0.964 142 D CA 1.643 55.658 54.000 0.026 0.000 0.877 142 D CB 0.649 41.476 40.800 0.045 0.000 0.924 142 D HN 0.848 nan 8.370 nan 0.000 0.515 143 G N -1.319 107.466 108.800 -0.024 0.000 2.325 143 G HA2 0.269 4.229 3.960 0.000 0.000 0.295 143 G HA3 0.269 4.229 3.960 0.000 0.000 0.295 143 G C -1.494 173.328 174.900 -0.130 0.000 1.274 143 G CA -0.674 44.353 45.100 -0.123 0.000 0.857 143 G HN -0.072 nan 8.290 nan 0.000 0.499 144 V N 0.637 120.447 119.914 -0.173 0.000 2.583 144 V HA 0.534 4.654 4.120 0.000 0.000 0.287 144 V C -0.528 175.400 176.094 -0.277 0.000 1.051 144 V CA -0.055 62.184 62.300 -0.101 0.000 1.010 144 V CB 0.634 32.425 31.823 -0.054 0.000 0.988 144 V HN 0.543 nan 8.190 nan 0.000 0.478 145 Y N 1.479 121.779 120.300 0.001 0.000 2.602 145 Y HA 0.312 4.862 4.550 0.000 0.000 0.330 145 Y C 1.402 177.299 175.900 -0.006 0.000 1.114 145 Y CA -0.808 57.291 58.100 -0.001 0.000 1.182 145 Y CB 1.314 39.779 38.460 0.008 0.000 1.305 145 Y HN 0.646 nan 8.280 nan 0.000 0.502 146 E N 0.882 121.166 120.200 0.140 0.000 2.204 146 E HA -0.123 4.227 4.350 0.000 0.000 0.195 146 E C -0.327 176.292 176.600 0.031 0.000 0.990 146 E CA 1.123 57.553 56.400 0.049 0.000 0.821 146 E CB 0.080 29.789 29.700 0.015 0.000 0.750 146 E HN 0.416 nan 8.360 nan 0.000 0.477 147 K N -0.181 120.263 120.400 0.073 0.000 2.571 147 K HA 0.212 4.532 4.320 0.000 0.000 0.289 147 K C -1.322 175.381 176.600 0.172 0.000 1.028 147 K CA -0.922 55.406 56.287 0.069 0.000 0.895 147 K CB 0.726 33.128 32.500 -0.163 0.000 1.534 147 K HN -0.307 nan 8.250 nan 0.000 0.421 148 D N 2.519 123.072 120.400 0.254 0.000 2.451 148 D HA 0.029 4.669 4.640 0.000 0.000 0.254 148 D C -1.337 175.026 176.300 0.105 0.000 1.204 148 D CA -1.557 52.540 54.000 0.162 0.000 0.896 148 D CB 0.929 41.801 40.800 0.121 0.000 1.136 148 D HN 0.212 nan 8.370 nan 0.000 0.499 149 P HA -0.082 nan 4.420 nan 0.000 0.223 149 P C 1.080 178.304 177.300 -0.126 0.000 1.151 149 P CA 0.458 63.427 63.100 -0.218 0.000 0.787 149 P CB 0.522 31.846 31.700 -0.626 0.000 0.788 150 R N 0.123 120.570 120.500 -0.088 0.000 2.062 150 R HA 0.096 4.436 4.340 0.000 0.000 0.229 150 R C 2.375 178.621 176.300 -0.091 0.000 1.128 150 R CA 0.859 56.913 56.100 -0.076 0.000 0.960 150 R CB -1.574 28.693 30.300 -0.054 0.000 0.855 150 R HN 0.306 nan 8.270 nan 0.000 0.432 151 I N -0.498 119.999 120.570 -0.121 0.000 3.111 151 I HA -0.087 4.083 4.170 0.000 0.000 0.272 151 I C -0.258 175.616 176.117 -0.406 0.000 1.268 151 I CA 0.516 61.652 61.300 -0.274 0.000 1.467 151 I CB 0.179 37.967 38.000 -0.353 0.000 1.087 151 I HN -0.035 nan 8.210 nan 0.000 0.467 152 Y N 0.105 120.373 120.300 -0.054 0.000 2.396 152 Y HA 0.583 5.133 4.550 0.000 0.000 0.332 152 Y C 0.209 176.070 175.900 -0.065 0.000 1.034 152 Y CA -1.327 56.744 58.100 -0.048 0.000 1.057 152 Y CB 1.286 39.724 38.460 -0.037 0.000 1.220 152 Y HN -0.152 nan 8.280 nan 0.000 0.440 153 A N 1.815 124.714 122.820 0.133 0.000 2.322 153 A HA 0.416 4.736 4.320 0.000 0.000 0.269 153 A C 0.016 177.626 177.584 0.043 0.000 1.094 153 A CA -0.217 51.851 52.037 0.051 0.000 0.807 153 A CB -0.001 19.020 19.000 0.035 0.000 1.047 153 A HN 0.872 nan 8.150 nan 0.000 0.487 154 D N -0.326 120.082 120.400 0.014 0.000 3.003 154 D HA -0.120 4.520 4.640 0.000 0.000 0.223 154 D C -0.634 175.678 176.300 0.019 0.000 1.204 154 D CA 1.073 55.083 54.000 0.016 0.000 0.828 154 D CB -0.752 40.057 40.800 0.016 0.000 0.918 154 D HN 0.305 nan 8.370 nan 0.000 0.401 155 V N 1.389 121.320 119.914 0.029 0.000 2.960 155 V HA 0.473 4.593 4.120 0.000 0.000 0.315 155 V C 0.497 176.715 176.094 0.205 0.000 1.087 155 V CA -0.819 61.528 62.300 0.079 0.000 0.982 155 V CB 2.678 34.542 31.823 0.068 0.000 1.039 155 V HN 0.095 nan 8.190 nan 0.000 0.437 156 K N 1.315 121.851 120.400 0.227 0.000 2.203 156 K HA 0.642 4.963 4.320 0.000 0.000 0.251 156 K C -0.982 175.658 176.600 0.067 0.000 0.944 156 K CA -0.782 55.617 56.287 0.186 0.000 0.829 156 K CB 1.954 34.492 32.500 0.063 0.000 1.125 156 K HN 0.620 nan 8.250 nan 0.000 0.430 157 L N 4.920 126.033 121.223 -0.183 0.000 2.367 157 L HA 0.305 4.645 4.340 0.000 0.000 0.275 157 L C -0.765 175.940 176.870 -0.274 0.000 1.129 157 L CA -0.114 54.376 54.840 -0.583 0.000 0.839 157 L CB 0.399 42.151 42.059 -0.512 0.000 1.133 157 L HN 0.551 nan 8.230 nan 0.000 0.453 158 I N 7.826 128.238 120.570 -0.264 0.000 2.287 158 I HA 0.238 4.408 4.170 0.000 0.000 0.290 158 I C -1.425 174.631 176.117 -0.101 0.000 1.069 158 I CA -1.640 59.585 61.300 -0.126 0.000 1.237 158 I CB 1.009 38.959 38.000 -0.083 0.000 1.418 158 I HN 0.563 nan 8.210 nan 0.000 0.481 159 P HA -0.109 nan 4.420 nan 0.000 0.226 159 P C 0.001 177.305 177.300 0.007 0.000 1.153 159 P CA 1.308 64.380 63.100 -0.047 0.000 0.777 159 P CB 0.167 31.850 31.700 -0.029 0.000 0.794 160 H N -1.044 117.991 119.070 -0.058 0.000 3.128 160 H HA 0.491 5.047 4.556 0.000 0.000 0.336 160 H C -0.833 174.471 175.328 -0.039 0.000 1.026 160 H CA -0.839 55.183 56.048 -0.043 0.000 1.376 160 H CB 1.068 30.810 29.762 -0.033 0.000 1.882 160 H HN -0.161 nan 8.280 nan 0.000 0.479 161 L N 1.189 122.538 121.223 0.210 0.000 2.654 161 L HA 0.723 5.063 4.340 0.000 0.000 0.257 161 L C -0.810 176.097 176.870 0.062 0.000 1.093 161 L CA -0.985 53.892 54.840 0.062 0.000 0.903 161 L CB 1.943 44.019 42.059 0.028 0.000 1.520 161 L HN 0.573 nan 8.230 nan 0.000 0.402 162 T N -4.076 110.487 114.554 0.015 0.000 2.938 162 T HA 0.404 4.754 4.350 0.000 0.000 0.285 162 T C 1.035 175.740 174.700 0.009 0.000 1.028 162 T CA 0.127 62.233 62.100 0.011 0.000 1.005 162 T CB 1.409 70.272 68.868 -0.009 0.000 1.157 162 T HN 0.917 nan 8.240 nan 0.000 0.550 163 T N -1.320 113.238 114.554 0.005 0.000 2.915 163 T HA -0.191 4.159 4.350 0.000 0.000 0.269 163 T C 1.899 176.598 174.700 -0.002 0.000 1.071 163 T CA 1.458 63.559 62.100 0.001 0.000 1.132 163 T CB -0.631 68.236 68.868 -0.002 0.000 0.878 163 T HN 0.833 nan 8.240 nan 0.000 0.479 164 Q N 1.204 121.001 119.800 -0.004 0.000 2.172 164 Q HA -0.137 4.203 4.340 0.000 0.000 0.200 164 Q C 1.488 177.485 176.000 -0.005 0.000 0.964 164 Q CA 1.499 57.299 55.803 -0.005 0.000 0.855 164 Q CB -0.360 28.373 28.738 -0.008 0.000 0.918 164 Q HN 0.368 nan 8.270 nan 0.000 0.444 165 D N 1.254 121.651 120.400 -0.006 0.000 2.097 165 D HA -0.153 4.487 4.640 0.000 0.000 0.195 165 D C 2.000 178.300 176.300 -0.000 0.000 0.989 165 D CA 0.993 54.990 54.000 -0.005 0.000 0.827 165 D CB -0.198 40.598 40.800 -0.007 0.000 0.966 165 D HN 0.241 nan 8.370 nan 0.000 0.456 166 L N 1.360 122.584 121.223 0.002 0.000 2.046 166 L HA -0.156 4.184 4.340 0.000 0.000 0.208 166 L C 2.347 179.221 176.870 0.007 0.000 1.077 166 L CA 1.675 56.518 54.840 0.005 0.000 0.747 166 L CB -0.318 41.743 42.059 0.004 0.000 0.896 166 L HN -0.023 nan 8.230 nan 0.000 0.432 167 R N -0.913 119.589 120.500 0.003 0.000 2.148 167 R HA -0.115 4.225 4.340 0.000 0.000 0.227 167 R C 2.036 178.339 176.300 0.006 0.000 1.103 167 R CA 1.348 57.451 56.100 0.004 0.000 0.983 167 R CB -0.506 29.794 30.300 0.000 0.000 0.874 167 R HN 0.263 nan 8.270 nan 0.000 0.451 168 K N 0.917 121.319 120.400 0.003 0.000 2.057 168 K HA 0.025 4.345 4.320 0.000 0.000 0.206 168 K C 2.011 178.615 176.600 0.007 0.000 1.050 168 K CA 1.522 57.811 56.287 0.003 0.000 0.935 168 K CB -0.143 32.356 32.500 -0.002 0.000 0.715 168 K HN 0.128 nan 8.250 nan 0.000 0.439 169 I N 0.979 121.555 120.570 0.010 0.000 2.208 169 I HA -0.276 3.894 4.170 0.000 0.000 0.245 169 I C 1.822 177.958 176.117 0.031 0.000 1.097 169 I CA 1.325 62.636 61.300 0.018 0.000 1.363 169 I CB -0.082 37.931 38.000 0.022 0.000 1.051 169 I HN 0.124 nan 8.210 nan 0.000 0.413 170 L N -0.484 120.755 121.223 0.027 0.000 2.529 170 L HA 0.130 4.470 4.340 0.000 0.000 0.223 170 L C 0.461 177.348 176.870 0.027 0.000 1.113 170 L CA -0.020 54.839 54.840 0.032 0.000 0.861 170 L CB -0.355 41.718 42.059 0.025 0.000 1.012 170 L HN 0.243 nan 8.230 nan 0.000 0.461 184 L N 1.838 123.058 121.223 -0.005 0.000 2.410 184 L HA 0.369 4.709 4.340 0.000 0.000 0.270 184 L C -1.393 175.468 176.870 -0.015 0.000 0.983 184 L CA -0.810 54.020 54.840 -0.018 0.000 0.822 184 L CB 2.045 44.093 42.059 -0.018 0.000 1.285 184 L HN 0.302 nan 8.230 nan 0.000 0.409 185 D N 2.675 123.061 120.400 -0.024 0.000 2.466 185 D HA 0.320 4.960 4.640 0.000 0.000 0.262 185 D C -2.190 174.098 176.300 -0.020 0.000 1.177 185 D CA -2.011 51.977 54.000 -0.020 0.000 1.035 185 D CB 0.659 41.444 40.800 -0.025 0.000 1.105 185 D HN 0.104 nan 8.370 nan 0.000 0.551 186 P HA -0.117 nan 4.420 nan 0.000 0.216 186 P C 1.592 178.881 177.300 -0.018 0.000 1.150 186 P CA 0.745 63.837 63.100 -0.014 0.000 0.843 186 P CB 0.060 31.754 31.700 -0.011 0.000 0.787 187 L N -0.316 120.893 121.223 -0.023 0.000 2.056 187 L HA -0.041 4.299 4.340 0.000 0.000 0.207 187 L C 2.223 179.073 176.870 -0.033 0.000 1.078 187 L CA 1.991 56.815 54.840 -0.026 0.000 0.749 187 L CB -1.607 40.435 42.059 -0.028 0.000 0.901 187 L HN -0.119 nan 8.230 nan 0.000 0.433 188 A N -0.045 122.750 122.820 -0.041 0.000 1.892 188 A HA -0.232 4.088 4.320 0.000 0.000 0.218 188 A C 2.275 179.837 177.584 -0.037 0.000 1.188 188 A CA 2.415 54.423 52.037 -0.048 0.000 0.631 188 A CB -0.973 17.995 19.000 -0.053 0.000 0.822 188 A HN 0.539 nan 8.150 nan 0.000 0.447 189 I N -0.632 119.921 120.570 -0.027 0.000 2.252 189 I HA -0.235 3.935 4.170 0.000 0.000 0.245 189 I C 2.506 178.611 176.117 -0.019 0.000 1.102 189 I CA 1.715 63.003 61.300 -0.021 0.000 1.385 189 I CB -0.265 37.726 38.000 -0.014 0.000 1.064 189 I HN 0.399 nan 8.210 nan 0.000 0.414 190 K N 1.376 121.765 120.400 -0.019 0.000 2.063 190 K HA -0.216 4.104 4.320 0.000 0.000 0.208 190 K C 2.140 178.728 176.600 -0.019 0.000 1.048 190 K CA 1.619 57.897 56.287 -0.017 0.000 0.928 190 K CB 0.045 32.536 32.500 -0.015 0.000 0.713 190 K HN 0.166 nan 8.250 nan 0.000 0.442 191 I N 1.556 122.111 120.570 -0.026 0.000 2.233 191 I HA -0.199 3.971 4.170 0.000 0.000 0.243 191 I C 2.573 178.672 176.117 -0.030 0.000 1.093 191 I CA 1.128 62.410 61.300 -0.030 0.000 1.380 191 I CB -1.179 36.796 38.000 -0.041 0.000 1.067 191 I HN 0.199 nan 8.210 nan 0.000 0.413 192 V N -1.101 118.794 119.914 -0.032 0.000 2.515 192 V HA -0.165 3.955 4.120 0.000 0.000 0.250 192 V C 2.101 178.184 176.094 -0.018 0.000 1.058 192 V CA 1.373 63.656 62.300 -0.028 0.000 1.064 192 V CB -0.902 30.903 31.823 -0.030 0.000 0.675 192 V HN 0.366 nan 8.190 nan 0.000 0.461 193 E N 1.436 121.627 120.200 -0.015 0.000 2.047 193 E HA -0.197 4.153 4.350 0.000 0.000 0.191 193 E C 2.458 179.053 176.600 -0.009 0.000 0.987 193 E CA 1.619 58.013 56.400 -0.010 0.000 0.799 193 E CB -0.270 29.424 29.700 -0.009 0.000 0.752 193 E HN 0.801 nan 8.360 nan 0.000 0.449 194 R N 0.294 120.787 120.500 -0.011 0.000 2.115 194 R HA 0.031 4.372 4.340 0.000 0.000 0.230 194 R C 1.621 177.915 176.300 -0.009 0.000 1.111 194 R CA 1.500 57.594 56.100 -0.010 0.000 0.976 194 R CB -0.076 30.218 30.300 -0.011 0.000 0.870 194 R HN -0.112 nan 8.270 nan 0.000 0.445 195 S N 0.069 115.762 115.700 -0.012 0.000 2.539 195 S HA 0.190 4.660 4.470 0.000 0.000 0.221 195 S C -0.524 174.071 174.600 -0.007 0.000 0.987 195 S CA -0.437 57.756 58.200 -0.011 0.000 0.929 195 S CB 0.503 63.692 63.200 -0.017 0.000 0.832 195 S HN 0.228 nan 8.310 nan 0.000 0.492 196 K N 1.106 121.502 120.400 -0.006 0.000 3.162 196 K HA -0.141 4.179 4.320 0.000 0.000 0.268 196 K C -0.706 175.894 176.600 -0.000 0.000 1.062 196 K CA 0.472 56.759 56.287 -0.001 0.000 0.769 196 K CB -2.387 30.115 32.500 0.003 0.000 1.274 196 K HN 0.449 nan 8.250 nan 0.000 0.478 197 I N 0.835 121.400 120.570 -0.008 0.000 2.353 197 I HA 0.226 4.396 4.170 0.000 0.000 0.293 197 I C 1.107 177.219 176.117 -0.008 0.000 0.992 197 I CA -0.705 60.588 61.300 -0.011 0.000 1.268 197 I CB 1.293 39.277 38.000 -0.027 0.000 1.387 197 I HN 0.073 nan 8.210 nan 0.000 0.478 198 R N 5.641 126.138 120.500 -0.003 0.000 2.390 198 R HA 0.530 4.870 4.340 0.000 0.000 0.291 198 R C -1.393 174.895 176.300 -0.020 0.000 1.070 198 R CA -0.354 55.743 56.100 -0.004 0.000 1.014 198 R CB 1.012 31.314 30.300 0.003 0.000 1.007 198 R HN 0.465 nan 8.270 nan 0.000 0.466 199 V N 6.838 126.738 119.914 -0.024 0.000 2.417 199 V HA 0.379 4.499 4.120 0.000 0.000 0.291 199 V C 0.024 176.090 176.094 -0.046 0.000 1.024 199 V CA -0.676 61.602 62.300 -0.036 0.000 0.861 199 V CB 1.673 33.477 31.823 -0.032 0.000 0.985 199 V HN 0.700 nan 8.190 nan 0.000 0.436 200 I N 5.029 125.566 120.570 -0.056 0.000 2.355 200 I HA 0.406 4.576 4.170 0.000 0.000 0.288 200 I C -0.458 175.625 176.117 -0.057 0.000 0.999 200 I CA -0.706 60.554 61.300 -0.066 0.000 1.163 200 I CB 1.859 39.814 38.000 -0.074 0.000 1.316 200 I HN 0.277 nan 8.210 nan 0.000 0.454 201 V N 7.777 127.658 119.914 -0.055 0.000 2.407 201 V HA 0.515 4.635 4.120 0.000 0.000 0.278 201 V C 0.163 176.227 176.094 -0.049 0.000 1.037 201 V CA -0.359 61.916 62.300 -0.043 0.000 0.900 201 V CB 1.219 33.022 31.823 -0.034 0.000 0.983 201 V HN 0.797 nan 8.190 nan 0.000 0.459 202 M N 2.775 122.352 119.600 -0.039 0.000 2.664 202 M HA 0.643 5.123 4.480 0.000 0.000 0.279 202 M C -0.858 175.413 176.300 -0.049 0.000 1.275 202 M CA -0.767 54.507 55.300 -0.043 0.000 0.829 202 M CB 2.039 34.615 32.600 -0.039 0.000 1.727 202 M HN 0.342 nan 8.290 nan 0.000 0.459 203 N N 0.995 119.652 118.700 -0.070 0.000 2.488 203 N HA 0.153 4.893 4.740 0.000 0.000 0.274 203 N C 0.052 175.506 175.510 -0.093 0.000 1.111 203 N CA -0.040 52.920 53.050 -0.151 0.000 0.974 203 N CB 0.807 39.208 38.487 -0.144 0.000 1.089 203 N HN 0.843 nan 8.380 nan 0.000 0.465 204 Y N 3.034 123.357 120.300 0.038 0.000 2.421 204 Y HA 0.049 4.599 4.550 0.000 0.000 0.292 204 Y C 1.762 177.709 175.900 0.078 0.000 1.136 204 Y CA 0.653 58.791 58.100 0.062 0.000 1.255 204 Y CB -0.408 38.135 38.460 0.138 0.000 0.991 204 Y HN 0.442 nan 8.280 nan 0.000 0.552 205 R N 1.097 121.679 120.500 0.137 0.000 2.200 205 R HA -0.060 4.280 4.340 0.000 0.000 0.234 205 R C 1.329 177.672 176.300 0.070 0.000 1.127 205 R CA 1.465 57.633 56.100 0.113 0.000 0.989 205 R CB -0.221 30.087 30.300 0.013 0.000 0.869 205 R HN 0.388 nan 8.270 nan 0.000 0.459 206 K N 0.448 120.874 120.400 0.043 0.000 2.446 206 K HA 0.125 4.445 4.320 0.000 0.000 0.203 206 K C 1.140 177.762 176.600 0.036 0.000 1.027 206 K CA -0.083 56.221 56.287 0.027 0.000 1.166 206 K CB 0.341 32.842 32.500 0.000 0.000 0.869 206 K HN 0.143 nan 8.250 nan 0.000 0.504 207 L N 1.461 122.725 121.223 0.069 0.000 2.187 207 L HA -0.265 4.075 4.340 0.000 0.000 0.213 207 L C 1.611 178.503 176.870 0.036 0.000 1.100 207 L CA 1.464 56.335 54.840 0.053 0.000 0.765 207 L CB -0.686 41.422 42.059 0.081 0.000 0.904 207 L HN 0.411 nan 8.230 nan 0.000 0.437 208 N N 0.302 119.028 118.700 0.044 0.000 2.192 208 N HA -0.233 4.507 4.740 0.000 0.000 0.188 208 N C 1.208 176.731 175.510 0.021 0.000 1.013 208 N CA 1.200 54.270 53.050 0.033 0.000 0.863 208 N CB -0.239 38.268 38.487 0.034 0.000 0.990 208 N HN 0.237 nan 8.380 nan 0.000 0.430 209 R N -0.252 120.257 120.500 0.015 0.000 3.130 209 R HA 0.249 4.589 4.340 0.000 0.000 0.348 209 R C 0.399 176.697 176.300 -0.004 0.000 1.241 209 R CA -0.293 55.811 56.100 0.007 0.000 1.141 209 R CB 0.194 30.497 30.300 0.005 0.000 1.453 209 R HN 0.218 nan 8.270 nan 0.000 0.590 210 I N 1.078 121.643 120.570 -0.009 0.000 2.286 210 I HA -0.194 3.976 4.170 0.000 0.000 0.245 210 I C 1.681 177.773 176.117 -0.040 0.000 1.104 210 I CA 1.255 62.534 61.300 -0.034 0.000 1.397 210 I CB 0.053 38.024 38.000 -0.048 0.000 1.072 210 I HN 0.278 nan 8.210 nan 0.000 0.417 211 I N 0.868 121.430 120.570 -0.013 0.000 2.226 211 I HA -0.281 3.889 4.170 0.000 0.000 0.245 211 I C 2.197 178.323 176.117 0.015 0.000 1.100 211 I CA 1.411 62.719 61.300 0.014 0.000 1.374 211 I CB -1.391 36.637 38.000 0.048 0.000 1.057 211 I HN 0.244 nan 8.210 nan 0.000 0.413 212 D N 0.739 121.144 120.400 0.008 0.000 2.144 212 D HA -0.130 4.510 4.640 0.000 0.000 0.199 212 D C 2.354 178.649 176.300 -0.009 0.000 0.984 212 D CA 1.098 55.100 54.000 0.004 0.000 0.834 212 D CB 0.017 40.818 40.800 0.003 0.000 0.955 212 D HN 0.328 nan 8.370 nan 0.000 0.465 213 I N 0.802 121.360 120.570 -0.021 0.000 2.226 213 I HA -0.237 3.933 4.170 0.000 0.000 0.245 213 I C 2.408 178.501 176.117 -0.041 0.000 1.100 213 I CA 0.651 61.930 61.300 -0.036 0.000 1.374 213 I CB -0.073 37.900 38.000 -0.044 0.000 1.057 213 I HN -0.046 nan 8.210 nan 0.000 0.413 214 L N 0.309 121.509 121.223 -0.038 0.000 2.131 214 L HA -0.192 4.148 4.340 0.000 0.000 0.210 214 L C 2.150 179.024 176.870 0.006 0.000 1.092 214 L CA 1.222 56.046 54.840 -0.026 0.000 0.759 214 L CB -0.508 41.531 42.059 -0.032 0.000 0.903 214 L HN 0.188 nan 8.230 nan 0.000 0.435 215 K N 0.125 120.533 120.400 0.012 0.000 2.487 215 K HA 0.116 4.436 4.320 0.000 0.000 0.192 215 K C 1.137 177.735 176.600 -0.004 0.000 1.027 215 K CA 0.727 57.024 56.287 0.017 0.000 1.054 215 K CB 0.314 32.829 32.500 0.025 0.000 0.824 215 K HN 0.396 nan 8.250 nan 0.000 0.510 216 G N 2.316 111.103 108.800 -0.022 0.000 2.137 216 G HA2 -0.255 3.705 3.960 0.000 0.000 0.237 216 G HA3 -0.255 3.705 3.960 0.000 0.000 0.237 216 G C -0.101 174.781 174.900 -0.030 0.000 1.002 216 G CA -0.027 45.049 45.100 -0.040 0.000 0.702 216 G HN 0.439 nan 8.290 nan 0.000 0.515 217 E N -0.219 119.969 120.200 -0.020 0.000 3.105 217 E HA 0.467 4.817 4.350 0.000 0.000 0.219 217 E C 0.228 176.819 176.600 -0.014 0.000 1.064 217 E CA 0.028 56.421 56.400 -0.012 0.000 1.342 217 E CB 0.656 30.354 29.700 -0.003 0.000 1.295 217 E HN 0.489 nan 8.360 nan 0.000 0.438 218 E N -1.044 119.143 120.200 -0.023 0.000 2.388 218 E HA 0.160 4.510 4.350 0.000 0.000 0.269 218 E C -1.625 174.956 176.600 -0.032 0.000 1.172 218 E CA -0.627 55.759 56.400 -0.022 0.000 0.887 218 E CB 0.897 30.586 29.700 -0.019 0.000 1.544 218 E HN -0.075 nan 8.360 nan 0.000 0.451 219 V N 2.390 122.284 119.914 -0.032 0.000 2.508 219 V HA 0.641 4.761 4.120 0.000 0.000 0.281 219 V C 0.018 176.079 176.094 -0.055 0.000 1.041 219 V CA 0.882 63.157 62.300 -0.043 0.000 1.016 219 V CB 0.125 31.927 31.823 -0.034 0.000 0.984 219 V HN 0.740 nan 8.190 nan 0.000 0.478 220 S N 3.431 119.087 115.700 -0.073 0.000 2.627 220 S HA 0.561 5.031 4.470 0.000 0.000 0.268 220 S C -1.017 173.520 174.600 -0.105 0.000 1.130 220 S CA -0.885 57.264 58.200 -0.084 0.000 0.819 220 S CB 1.783 64.936 63.200 -0.078 0.000 1.100 220 S HN 0.503 nan 8.310 nan 0.000 0.465 221 S N 0.636 116.272 115.700 -0.106 0.000 2.473 221 S HA 0.642 5.112 4.470 0.000 0.000 0.307 221 S C -0.659 173.877 174.600 -0.107 0.000 1.094 221 S CA -0.679 57.456 58.200 -0.107 0.000 1.070 221 S CB 0.619 63.757 63.200 -0.104 0.000 1.019 221 S HN 0.616 nan 8.310 nan 0.000 0.480 222 I N 3.431 123.912 120.570 -0.150 0.000 2.336 222 I HA 0.425 4.595 4.170 0.000 0.000 0.292 222 I C -0.719 175.372 176.117 -0.042 0.000 0.991 222 I CA -0.511 60.685 61.300 -0.173 0.000 1.227 222 I CB 1.066 38.823 38.000 -0.406 0.000 1.366 222 I HN 0.463 nan 8.210 nan 0.000 0.466 223 I N 6.164 126.730 120.570 -0.007 0.000 2.355 223 I HA 0.254 4.424 4.170 0.000 0.000 0.288 223 I C -0.143 176.004 176.117 0.050 0.000 0.999 223 I CA -0.663 60.661 61.300 0.039 0.000 1.163 223 I CB 1.067 39.072 38.000 0.008 0.000 1.316 223 I HN 0.453 nan 8.210 nan 0.000 0.454 224 E N 8.060 128.313 120.200 0.088 0.000 2.249 224 E HA 0.322 4.672 4.350 0.000 0.000 0.280 224 E C -2.398 174.221 176.600 0.031 0.000 1.016 224 E CA -2.002 54.440 56.400 0.071 0.000 0.830 224 E CB 1.044 30.798 29.700 0.089 0.000 1.081 224 E HN 0.259 nan 8.360 nan 0.000 0.395 225 P HA 0.072 nan 4.420 nan 0.000 0.282 225 P C -0.191 177.112 177.300 0.004 0.000 1.262 225 P CA -0.197 62.908 63.100 0.007 0.000 0.773 225 P CB 0.991 32.693 31.700 0.003 0.000 0.879 226 V N 0.000 119.914 119.914 -0.001 0.000 2.409 226 V HA 0.000 4.120 4.120 0.000 0.000 0.244 226 V CA 0.000 62.298 62.300 -0.004 0.000 1.235 226 V CB 0.000 31.819 31.823 -0.007 0.000 1.184 226 V HN 0.000 nan 8.190 nan 0.000 0.556