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 1mbl_1_A DATA FIRST_RESID 31 DATA SEQUENCE DDFAKLEEQF DAKLGIFALD TGTNRTVXAY RPDERFAFAS TIKALTVGVL DATA SEQUENCE LQQXXKSIED LNQRITYTRD DLVNYNPITE KHVDTGMTLK ELADASLRYS DATA SEQUENCE DNAAQNLILK QIGGPESLKK ELRKIGDEVT NPERFAPELN EVNPGETQDT DATA SEQUENCE STARALVTSL RAFALEDKLP SEKRELLIDW MKRNTTGDAL IRAGVPDGWE DATA SEQUENCE VADKTGAAXS YGTRNDIAII WPXPKGDPVV LAVLSSRDKK DAKYDDKLIA DATA SEQUENCE EATKVVMKAL N 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 31 D HA 0.000 nan 4.640 nan 0.000 0.175 31 D C 0.000 176.263 176.300 -0.062 0.000 2.045 31 D CA 0.000 54.007 54.000 0.011 0.000 0.868 31 D CB 0.000 40.804 40.800 0.006 0.000 0.688 32 D N 0.174 120.473 120.400 -0.168 0.000 2.149 32 D HA -0.075 4.565 4.640 -0.000 0.000 0.198 32 D C 1.866 177.988 176.300 -0.297 0.000 0.990 32 D CA 1.007 54.844 54.000 -0.271 0.000 0.839 32 D CB -0.223 40.340 40.800 -0.396 0.000 0.948 32 D HN 0.258 nan 8.370 nan 0.000 0.460 33 F N 1.298 121.086 119.950 -0.270 0.000 2.163 33 F HA 0.001 4.528 4.527 -0.000 0.000 0.297 33 F C 2.504 178.080 175.800 -0.374 0.000 1.094 33 F CA 0.567 58.261 58.000 -0.509 0.000 1.290 33 F CB -0.931 37.379 39.000 -1.150 0.000 1.017 33 F HN -0.112 nan 8.300 nan 0.000 0.483 34 A N -0.199 122.591 122.820 -0.051 0.000 1.902 34 A HA -0.233 4.087 4.320 -0.000 0.000 0.217 34 A C 2.288 179.921 177.584 0.083 0.000 1.181 34 A CA 1.777 53.876 52.037 0.103 0.000 0.623 34 A CB -0.755 18.335 19.000 0.151 0.000 0.818 34 A HN 0.309 nan 8.150 nan 0.000 0.443 35 K N -0.540 119.882 120.400 0.037 0.000 2.103 35 K HA -0.086 4.234 4.320 -0.000 0.000 0.207 35 K C 1.845 178.497 176.600 0.085 0.000 1.048 35 K CA 1.395 57.705 56.287 0.039 0.000 0.930 35 K CB -0.305 32.195 32.500 -0.000 0.000 0.716 35 K HN 0.530 nan 8.250 nan 0.000 0.444 36 L N 0.358 121.648 121.223 0.113 0.000 2.093 36 L HA -0.168 4.172 4.340 -0.000 0.000 0.208 36 L C 2.105 179.147 176.870 0.288 0.000 1.085 36 L CA 1.268 56.248 54.840 0.234 0.000 0.755 36 L CB -0.339 41.827 42.059 0.178 0.000 0.904 36 L HN 0.243 nan 8.230 nan 0.000 0.435 37 E N -0.149 120.171 120.200 0.200 0.000 2.153 37 E HA -0.242 4.108 4.350 -0.000 0.000 0.194 37 E C 2.013 178.719 176.600 0.177 0.000 0.988 37 E CA 0.936 57.460 56.400 0.206 0.000 0.811 37 E CB 0.065 29.890 29.700 0.208 0.000 0.746 37 E HN 0.451 nan 8.360 nan 0.000 0.466 38 E N 0.893 121.174 120.200 0.135 0.000 2.015 38 E HA -0.209 4.141 4.350 -0.000 0.000 0.191 38 E C 2.150 178.776 176.600 0.045 0.000 0.991 38 E CA 0.940 57.389 56.400 0.081 0.000 0.802 38 E CB 0.114 29.847 29.700 0.055 0.000 0.759 38 E HN 0.221 nan 8.360 nan 0.000 0.447 39 Q N -0.786 119.028 119.800 0.023 0.000 2.096 39 Q HA -0.173 4.167 4.340 -0.000 0.000 0.204 39 Q C 1.641 177.455 176.000 -0.310 0.000 0.982 39 Q CA 1.615 57.325 55.803 -0.155 0.000 0.850 39 Q CB -0.044 28.569 28.738 -0.209 0.000 0.901 39 Q HN 0.298 nan 8.270 nan 0.000 0.422 40 F N -0.441 119.534 119.950 0.042 0.000 2.695 40 F HA 0.106 4.633 4.527 -0.000 0.000 0.303 40 F C 0.098 175.933 175.800 0.058 0.000 1.091 40 F CA 0.087 58.117 58.000 0.049 0.000 1.300 40 F CB 0.491 39.525 39.000 0.057 0.000 1.071 40 F HN -0.027 nan 8.300 nan 0.000 0.578 41 D N 0.887 121.397 120.400 0.183 0.000 2.705 41 D HA -0.129 4.511 4.640 -0.000 0.000 0.240 41 D C -0.383 176.018 176.300 0.169 0.000 1.137 41 D CA 0.739 54.822 54.000 0.140 0.000 0.677 41 D CB -0.759 40.098 40.800 0.094 0.000 1.049 41 D HN 0.363 nan 8.370 nan 0.000 0.427 42 A N 0.715 123.653 122.820 0.195 0.000 2.569 42 A HA 0.710 5.030 4.320 -0.000 0.000 0.290 42 A C -0.746 176.956 177.584 0.195 0.000 1.136 42 A CA -0.809 51.343 52.037 0.191 0.000 0.710 42 A CB 1.535 20.651 19.000 0.193 0.000 1.303 42 A HN 0.192 nan 8.150 nan 0.000 0.413 43 K N 0.588 121.117 120.400 0.216 0.000 2.185 43 K HA 0.605 4.925 4.320 -0.000 0.000 0.269 43 K C -1.757 175.040 176.600 0.329 0.000 0.987 43 K CA -0.541 55.903 56.287 0.261 0.000 0.865 43 K CB 0.989 33.620 32.500 0.218 0.000 1.090 43 K HN 0.498 nan 8.250 nan 0.000 0.450 44 L N 2.803 124.215 121.223 0.315 0.000 2.329 44 L HA 0.566 4.906 4.340 -0.000 0.000 0.279 44 L C -0.426 176.583 176.870 0.232 0.000 1.014 44 L CA -0.007 54.946 54.840 0.189 0.000 0.814 44 L CB 1.824 43.966 42.059 0.138 0.000 1.257 44 L HN 0.741 nan 8.230 nan 0.000 0.424 45 G N 6.125 114.872 108.800 -0.088 0.000 2.675 45 G HA2 0.630 4.590 3.960 -0.000 0.000 0.297 45 G HA3 0.630 4.590 3.960 -0.000 0.000 0.297 45 G C -1.066 173.737 174.900 -0.162 0.000 1.399 45 G CA -0.249 44.809 45.100 -0.070 0.000 0.981 45 G HN 0.459 nan 8.290 nan 0.000 0.519 46 I N 1.781 122.305 120.570 -0.078 0.000 2.608 46 I HA 0.582 4.751 4.170 -0.000 0.000 0.295 46 I C -1.503 174.652 176.117 0.063 0.000 1.049 46 I CA -0.906 60.328 61.300 -0.110 0.000 1.063 46 I CB 2.585 40.353 38.000 -0.386 0.000 1.248 46 I HN 0.413 nan 8.210 nan 0.000 0.424 47 F N 4.991 124.884 119.950 -0.095 0.000 2.630 47 F HA 0.720 5.247 4.527 -0.000 0.000 0.325 47 F C -1.157 174.620 175.800 -0.038 0.000 1.184 47 F CA -0.355 57.616 58.000 -0.049 0.000 1.011 47 F CB 1.545 40.525 39.000 -0.033 0.000 1.268 47 F HN 0.468 nan 8.300 nan 0.000 0.480 48 A N 5.670 128.066 122.820 -0.707 0.000 2.422 48 A HA 0.818 5.138 4.320 -0.000 0.000 0.302 48 A C -2.467 174.723 177.584 -0.658 0.000 1.041 48 A CA -0.629 51.115 52.037 -0.489 0.000 0.708 48 A CB 1.711 20.573 19.000 -0.231 0.000 1.257 48 A HN 0.964 nan 8.150 nan 0.000 0.414 49 L N 1.628 122.609 121.223 -0.404 0.000 2.409 49 L HA 0.648 4.987 4.340 -0.000 0.000 0.272 49 L C -1.254 175.530 176.870 -0.143 0.000 0.980 49 L CA -0.229 54.448 54.840 -0.271 0.000 0.826 49 L CB 1.981 43.938 42.059 -0.170 0.000 1.268 49 L HN 0.632 nan 8.230 nan 0.000 0.407 50 D N 2.445 122.781 120.400 -0.106 0.000 2.380 50 D HA 0.162 4.802 4.640 -0.000 0.000 0.230 50 D C 1.191 177.460 176.300 -0.052 0.000 1.154 50 D CA 0.417 54.377 54.000 -0.067 0.000 0.859 50 D CB 1.547 42.322 40.800 -0.041 0.000 1.045 50 D HN 0.766 nan 8.370 nan 0.000 0.495 51 T N 0.279 114.799 114.554 -0.057 0.000 2.962 51 T HA -0.036 4.314 4.350 -0.000 0.000 0.270 51 T C 1.828 176.514 174.700 -0.023 0.000 1.088 51 T CA 0.878 62.955 62.100 -0.038 0.000 1.127 51 T CB -0.135 68.706 68.868 -0.045 0.000 0.883 51 T HN 0.326 nan 8.240 nan 0.000 0.493 52 G N 1.347 110.131 108.800 -0.026 0.000 2.421 52 G HA2 0.004 3.964 3.960 -0.000 0.000 0.217 52 G HA3 0.004 3.964 3.960 -0.000 0.000 0.217 52 G C 1.630 176.524 174.900 -0.010 0.000 1.143 52 G CA 1.269 46.360 45.100 -0.015 0.000 0.784 52 G HN 0.699 nan 8.290 nan 0.000 0.541 53 T N -4.189 110.358 114.554 -0.011 0.000 2.986 53 T HA 0.183 4.532 4.350 -0.000 0.000 0.264 53 T C 0.871 175.568 174.700 -0.005 0.000 0.964 53 T CA 0.624 62.721 62.100 -0.006 0.000 0.895 53 T CB -0.099 68.767 68.868 -0.004 0.000 1.163 53 T HN 0.346 nan 8.240 nan 0.000 0.517 54 N N 0.255 118.949 118.700 -0.010 0.000 2.901 54 N HA -0.145 4.595 4.740 -0.000 0.000 0.248 54 N C -0.037 175.467 175.510 -0.009 0.000 1.044 54 N CA 0.130 53.177 53.050 -0.005 0.000 0.847 54 N CB -0.990 37.502 38.487 0.008 0.000 1.127 54 N HN 0.442 nan 8.380 nan 0.000 0.562 55 R N 0.746 121.234 120.500 -0.021 0.000 2.543 55 R HA 0.330 4.670 4.340 -0.000 0.000 0.277 55 R C -0.358 175.905 176.300 -0.063 0.000 1.074 55 R CA 0.705 56.791 56.100 -0.024 0.000 1.076 55 R CB 0.880 31.170 30.300 -0.017 0.000 0.993 55 R HN -0.044 nan 8.270 nan 0.000 0.459 56 T N 2.418 116.935 114.554 -0.062 0.000 2.907 56 T HA 0.588 4.938 4.350 -0.000 0.000 0.292 56 T C -0.983 173.655 174.700 -0.104 0.000 1.043 56 T CA -0.560 61.453 62.100 -0.145 0.000 1.003 56 T CB 1.609 70.427 68.868 -0.083 0.000 1.084 56 T HN 0.269 nan 8.240 nan 0.000 0.483 60 Y N 1.864 122.116 120.300 -0.081 0.000 2.287 60 Y HA 0.506 5.056 4.550 -0.000 0.000 0.321 60 Y C 0.496 176.355 175.900 -0.069 0.000 1.173 60 Y CA -0.137 57.884 58.100 -0.132 0.000 1.124 60 Y CB 1.140 39.339 38.460 -0.436 0.000 1.201 60 Y HN 0.948 nan 8.280 nan 0.000 0.421 61 R N 4.334 124.660 120.500 -0.289 0.000 3.264 61 R HA -0.165 4.175 4.340 -0.000 0.000 0.251 61 R C -2.333 173.976 176.300 0.016 0.000 0.971 61 R CA 0.686 56.700 56.100 -0.143 0.000 0.658 61 R CB -0.977 29.270 30.300 -0.088 0.000 1.095 61 R HN 0.503 nan 8.270 nan 0.000 0.443 62 P HA -0.127 nan 4.420 nan 0.000 0.219 62 P C 0.357 177.641 177.300 -0.026 0.000 1.150 62 P CA 1.137 64.255 63.100 0.030 0.000 0.814 62 P CB 0.214 31.950 31.700 0.061 0.000 0.787 63 D N -0.617 119.763 120.400 -0.033 0.000 2.368 63 D HA 0.070 4.710 4.640 -0.000 0.000 0.218 63 D C 0.303 176.591 176.300 -0.020 0.000 1.112 63 D CA 0.102 54.076 54.000 -0.043 0.000 0.834 63 D CB 0.335 41.095 40.800 -0.067 0.000 0.953 63 D HN 0.212 nan 8.370 nan 0.000 0.505 64 E N 1.275 121.486 120.200 0.020 0.000 2.289 64 E HA 0.149 4.499 4.350 -0.000 0.000 0.278 64 E C -0.133 176.470 176.600 0.005 0.000 1.032 64 E CA -0.321 56.059 56.400 -0.033 0.000 0.854 64 E CB 0.659 30.330 29.700 -0.048 0.000 1.046 64 E HN -0.102 nan 8.360 nan 0.000 0.409 65 R N 3.252 123.671 120.500 -0.135 0.000 2.490 65 R HA 0.383 4.723 4.340 -0.000 0.000 0.280 65 R C -0.695 175.437 176.300 -0.280 0.000 1.077 65 R CA -0.023 56.021 56.100 -0.093 0.000 1.065 65 R CB 0.519 30.754 30.300 -0.109 0.000 1.003 65 R HN 0.428 nan 8.270 nan 0.000 0.470 66 F N -0.167 119.748 119.950 -0.059 0.000 2.619 66 F HA 0.367 4.894 4.527 -0.000 0.000 0.308 66 F C -0.042 175.699 175.800 -0.099 0.000 1.097 66 F CA -1.050 56.911 58.000 -0.064 0.000 0.953 66 F CB 1.521 40.503 39.000 -0.030 0.000 1.287 66 F HN 0.497 nan 8.300 nan 0.000 0.446 67 A N 1.822 124.679 122.820 0.062 0.000 2.524 67 A HA 0.311 4.631 4.320 -0.000 0.000 0.250 67 A C 0.710 178.278 177.584 -0.027 0.000 1.078 67 A CA -0.187 51.775 52.037 -0.124 0.000 0.761 67 A CB -0.437 18.502 19.000 -0.101 0.000 1.012 67 A HN 0.744 nan 8.150 nan 0.000 0.500 68 F N 2.271 122.249 119.950 0.047 0.000 2.325 68 F HA 0.332 4.859 4.527 -0.000 0.000 0.299 68 F C 1.275 177.075 175.800 0.000 0.000 1.090 68 F CA 0.131 58.144 58.000 0.020 0.000 1.392 68 F CB -1.528 37.479 39.000 0.012 0.000 1.053 68 F HN 1.214 nan 8.300 nan 0.000 0.521 69 A N 0.445 123.441 122.820 0.293 0.000 5.699 69 A HA -0.312 4.008 4.320 -0.000 0.000 0.280 69 A C 1.665 179.401 177.584 0.254 0.000 2.071 69 A CA 1.458 53.614 52.037 0.199 0.000 0.714 69 A CB -2.214 16.833 19.000 0.077 0.000 1.162 69 A HN 0.428 nan 8.150 nan 0.000 0.363 70 S N 0.353 116.124 115.700 0.118 0.000 2.547 70 S HA 0.013 4.483 4.470 -0.000 0.000 0.235 70 S C 1.915 176.532 174.600 0.029 0.000 0.980 70 S CA 1.918 60.160 58.200 0.070 0.000 0.941 70 S CB -0.788 62.436 63.200 0.040 0.000 0.763 70 S HN 1.649 nan 8.310 nan 0.000 0.532 71 T N -0.061 114.518 114.554 0.041 0.000 2.929 71 T HA -0.037 4.313 4.350 -0.000 0.000 0.271 71 T C 1.587 176.227 174.700 -0.099 0.000 1.085 71 T CA 0.613 62.705 62.100 -0.012 0.000 1.125 71 T CB -0.436 68.439 68.868 0.012 0.000 0.874 71 T HN 0.292 nan 8.240 nan 0.000 0.494 72 I N 1.343 121.806 120.570 -0.179 0.000 2.567 72 I HA -0.007 4.163 4.170 -0.000 0.000 0.257 72 I C 2.210 178.191 176.117 -0.225 0.000 1.184 72 I CA 0.898 61.964 61.300 -0.390 0.000 1.451 72 I CB -0.350 37.247 38.000 -0.671 0.000 1.089 72 I HN 0.193 nan 8.210 nan 0.000 0.441 73 K N 0.244 120.568 120.400 -0.127 0.000 2.103 73 K HA -0.149 4.170 4.320 -0.000 0.000 0.207 73 K C 2.130 178.655 176.600 -0.125 0.000 1.048 73 K CA 1.419 57.642 56.287 -0.105 0.000 0.930 73 K CB -0.347 32.115 32.500 -0.062 0.000 0.716 73 K HN 0.440 nan 8.250 nan 0.000 0.444 74 A N 1.251 124.005 122.820 -0.110 0.000 1.930 74 A HA -0.078 4.242 4.320 -0.000 0.000 0.217 74 A C 2.068 179.552 177.584 -0.167 0.000 1.175 74 A CA 1.037 53.015 52.037 -0.098 0.000 0.627 74 A CB -0.447 18.526 19.000 -0.045 0.000 0.815 74 A HN 0.137 nan 8.150 nan 0.000 0.443 75 L N -0.721 120.390 121.223 -0.185 0.000 2.156 75 L HA -0.117 4.223 4.340 -0.000 0.000 0.208 75 L C 2.677 179.350 176.870 -0.327 0.000 1.095 75 L CA 1.600 56.295 54.840 -0.241 0.000 0.770 75 L CB -0.878 41.100 42.059 -0.135 0.000 0.914 75 L HN 0.340 nan 8.230 nan 0.000 0.439 76 T N -0.417 113.993 114.554 -0.241 0.000 2.746 76 T HA -0.140 4.210 4.350 -0.000 0.000 0.267 76 T C 2.010 176.581 174.700 -0.215 0.000 1.039 76 T CA 1.172 63.150 62.100 -0.204 0.000 1.142 76 T CB -0.159 68.615 68.868 -0.156 0.000 0.866 76 T HN 0.059 nan 8.240 nan 0.000 0.444 77 V N 1.402 121.188 119.914 -0.215 0.000 2.427 77 V HA -0.059 4.061 4.120 -0.000 0.000 0.248 77 V C 2.852 178.809 176.094 -0.227 0.000 1.051 77 V CA 1.789 63.987 62.300 -0.171 0.000 1.048 77 V CB -1.316 30.431 31.823 -0.127 0.000 0.666 77 V HN 0.591 nan 8.190 nan 0.000 0.456 78 G N -0.194 108.326 108.800 -0.465 0.000 2.440 78 G HA2 -0.212 3.748 3.960 -0.000 0.000 0.218 78 G HA3 -0.212 3.748 3.960 -0.000 0.000 0.218 78 G C 1.665 176.136 174.900 -0.715 0.000 1.154 78 G CA 1.299 45.864 45.100 -0.891 0.000 0.767 78 G HN 0.390 nan 8.290 nan 0.000 0.552 79 V N 0.633 120.224 119.914 -0.538 0.000 2.379 79 V HA -0.089 4.031 4.120 -0.000 0.000 0.245 79 V C 2.664 178.724 176.094 -0.057 0.000 1.044 79 V CA 1.580 63.797 62.300 -0.138 0.000 1.036 79 V CB -0.293 31.493 31.823 -0.061 0.000 0.664 79 V HN 0.389 nan 8.190 nan 0.000 0.453 80 L N -0.314 120.857 121.223 -0.086 0.000 2.042 80 L HA -0.162 4.177 4.340 -0.000 0.000 0.210 80 L C 2.193 179.066 176.870 0.005 0.000 1.076 80 L CA 1.937 56.758 54.840 -0.032 0.000 0.749 80 L CB -0.463 41.570 42.059 -0.043 0.000 0.893 80 L HN 0.196 nan 8.230 nan 0.000 0.432 81 L N -0.825 120.400 121.223 0.003 0.000 2.083 81 L HA -0.235 4.105 4.340 -0.000 0.000 0.209 81 L C 2.715 179.620 176.870 0.059 0.000 1.083 81 L CA 1.642 56.510 54.840 0.047 0.000 0.752 81 L CB -0.496 41.597 42.059 0.057 0.000 0.899 81 L HN 0.492 nan 8.230 nan 0.000 0.433 82 Q N -0.438 119.406 119.800 0.073 0.000 2.119 82 Q HA -0.124 4.216 4.340 -0.000 0.000 0.201 82 Q C 1.029 177.072 176.000 0.071 0.000 0.972 82 Q CA 0.915 56.781 55.803 0.106 0.000 0.847 82 Q CB 0.278 29.125 28.738 0.183 0.000 0.903 82 Q HN 0.509 nan 8.270 nan 0.000 0.433 87 S N -0.176 115.543 115.700 0.033 0.000 2.652 87 S HA 0.376 4.846 4.470 -0.000 0.000 0.270 87 S C 1.499 176.118 174.600 0.032 0.000 1.243 87 S CA -0.788 57.429 58.200 0.029 0.000 0.999 87 S CB 0.507 63.720 63.200 0.022 0.000 0.973 87 S HN 0.612 nan 8.310 nan 0.000 0.544 88 I N 1.028 121.614 120.570 0.025 0.000 2.248 88 I HA -0.241 3.929 4.170 -0.000 0.000 0.248 88 I C 2.296 178.431 176.117 0.029 0.000 1.107 88 I CA 1.718 63.032 61.300 0.025 0.000 1.373 88 I CB -0.596 37.407 38.000 0.004 0.000 1.055 88 I HN 0.697 nan 8.210 nan 0.000 0.418 89 E N 0.723 120.936 120.200 0.022 0.000 2.106 89 E HA -0.194 4.155 4.350 -0.000 0.000 0.192 89 E C 1.696 178.312 176.600 0.027 0.000 0.984 89 E CA 1.061 57.474 56.400 0.021 0.000 0.806 89 E CB -0.315 29.394 29.700 0.016 0.000 0.750 89 E HN 0.437 nan 8.360 nan 0.000 0.458 90 D N 0.455 120.872 120.400 0.029 0.000 2.218 90 D HA -0.104 4.536 4.640 -0.000 0.000 0.204 90 D C 1.746 178.069 176.300 0.037 0.000 0.976 90 D CA 0.609 54.627 54.000 0.030 0.000 0.853 90 D CB -0.043 40.775 40.800 0.029 0.000 0.939 90 D HN 0.224 nan 8.370 nan 0.000 0.481 91 L N 0.872 122.124 121.223 0.049 0.000 2.353 91 L HA -0.124 4.216 4.340 -0.000 0.000 0.220 91 L C 1.538 178.442 176.870 0.056 0.000 1.133 91 L CA 0.609 55.488 54.840 0.065 0.000 0.798 91 L CB -0.334 41.785 42.059 0.102 0.000 0.922 91 L HN -0.030 nan 8.230 nan 0.000 0.445 92 N N 0.428 119.154 118.700 0.043 0.000 2.521 92 N HA -0.086 4.654 4.740 -0.000 0.000 0.188 92 N C 0.787 176.314 175.510 0.027 0.000 1.146 92 N CA 0.164 53.235 53.050 0.034 0.000 0.893 92 N CB -0.098 38.406 38.487 0.028 0.000 0.975 92 N HN 0.496 nan 8.380 nan 0.000 0.451 93 Q N 1.481 121.298 119.800 0.028 0.000 2.274 93 Q HA 0.011 4.351 4.340 -0.000 0.000 0.280 93 Q C 0.020 176.036 176.000 0.027 0.000 1.047 93 Q CA -0.300 55.518 55.803 0.025 0.000 0.907 93 Q CB 0.639 29.393 28.738 0.026 0.000 1.171 93 Q HN 0.060 nan 8.270 nan 0.000 0.381 94 R N 4.966 125.480 120.500 0.024 0.000 2.298 94 R HA 0.266 4.606 4.340 -0.000 0.000 0.310 94 R C -0.700 175.624 176.300 0.041 0.000 1.068 94 R CA -0.418 55.699 56.100 0.027 0.000 0.957 94 R CB 0.596 30.906 30.300 0.016 0.000 1.003 94 R HN 0.678 nan 8.270 nan 0.000 0.454 95 I N 4.967 125.577 120.570 0.067 0.000 2.354 95 I HA 0.183 4.353 4.170 -0.000 0.000 0.292 95 I C 0.263 176.472 176.117 0.152 0.000 0.989 95 I CA -0.538 60.823 61.300 0.102 0.000 1.188 95 I CB 1.461 39.523 38.000 0.105 0.000 1.342 95 I HN 0.733 nan 8.210 nan 0.000 0.457 96 T N 4.405 119.022 114.554 0.106 0.000 2.829 96 T HA 0.703 5.052 4.350 -0.000 0.000 0.282 96 T C -0.565 174.214 174.700 0.132 0.000 0.990 96 T CA -0.511 61.612 62.100 0.038 0.000 1.028 96 T CB 1.397 70.255 68.868 -0.018 0.000 0.951 96 T HN 0.501 nan 8.240 nan 0.000 0.460 97 Y N -0.772 119.527 120.300 -0.002 0.000 2.677 97 Y HA 0.845 5.394 4.550 -0.000 0.000 0.334 97 Y C -0.110 175.785 175.900 -0.008 0.000 1.154 97 Y CA -1.294 56.803 58.100 -0.006 0.000 1.070 97 Y CB 0.921 39.377 38.460 -0.007 0.000 1.294 97 Y HN 0.895 nan 8.280 nan 0.000 0.475 98 T N -2.319 112.324 114.554 0.149 0.000 2.910 98 T HA 0.454 4.804 4.350 -0.000 0.000 0.287 98 T C 0.446 175.217 174.700 0.117 0.000 1.050 98 T CA -1.094 61.037 62.100 0.051 0.000 1.011 98 T CB 1.888 70.769 68.868 0.023 0.000 1.195 98 T HN 0.777 nan 8.240 nan 0.000 0.540 99 R N 0.098 120.630 120.500 0.053 0.000 2.200 99 R HA -0.069 4.271 4.340 -0.000 0.000 0.234 99 R C 1.066 177.396 176.300 0.049 0.000 1.127 99 R CA 1.449 57.581 56.100 0.054 0.000 0.989 99 R CB -0.367 29.944 30.300 0.020 0.000 0.869 99 R HN 0.639 nan 8.270 nan 0.000 0.459 100 D N 0.474 120.898 120.400 0.039 0.000 2.310 100 D HA -0.099 4.541 4.640 -0.000 0.000 0.212 100 D C 0.968 177.274 176.300 0.011 0.000 0.965 100 D CA 0.989 55.000 54.000 0.017 0.000 0.879 100 D CB -0.081 40.722 40.800 0.006 0.000 0.921 100 D HN 0.204 nan 8.370 nan 0.000 0.510 101 D N -0.178 120.248 120.400 0.043 0.000 2.348 101 D HA -0.014 4.626 4.640 -0.000 0.000 0.211 101 D C 0.411 176.702 176.300 -0.016 0.000 0.998 101 D CA -0.023 53.981 54.000 0.007 0.000 0.873 101 D CB 0.604 41.430 40.800 0.042 0.000 0.925 101 D HN 0.113 nan 8.370 nan 0.000 0.524 102 L N 1.392 122.628 121.223 0.022 0.000 2.380 102 L HA 0.091 4.430 4.340 -0.000 0.000 0.273 102 L C 1.004 177.877 176.870 0.005 0.000 1.138 102 L CA -0.088 54.758 54.840 0.011 0.000 0.832 102 L CB 1.235 43.317 42.059 0.039 0.000 1.124 102 L HN -0.172 nan 8.230 nan 0.000 0.454 103 V N 1.392 121.312 119.914 0.010 0.000 6.636 103 V HA 0.509 4.629 4.120 -0.000 0.000 0.271 103 V C 1.168 177.292 176.094 0.050 0.000 1.655 103 V CA 0.224 62.541 62.300 0.028 0.000 0.583 103 V CB 0.149 31.994 31.823 0.036 0.000 1.526 103 V HN 0.775 nan 8.190 nan 0.000 0.370 104 N N -0.494 118.253 118.700 0.079 0.000 2.290 104 N HA -0.027 4.713 4.740 -0.000 0.000 0.179 104 N C 0.163 175.783 175.510 0.183 0.000 1.016 104 N CA 1.221 54.336 53.050 0.108 0.000 0.871 104 N CB -0.011 38.536 38.487 0.099 0.000 0.987 104 N HN 0.747 nan 8.380 nan 0.000 0.431 105 Y N 1.373 121.687 120.300 0.023 0.000 2.349 105 Y HA 0.424 4.974 4.550 -0.000 0.000 0.324 105 Y C -1.295 174.616 175.900 0.017 0.000 1.005 105 Y CA -1.587 56.528 58.100 0.026 0.000 1.240 105 Y CB 0.628 39.110 38.460 0.037 0.000 1.117 105 Y HN 0.033 nan 8.280 nan 0.000 0.463 106 N N 8.226 126.763 118.700 -0.272 0.000 2.703 106 N HA 0.146 4.886 4.740 -0.000 0.000 0.283 106 N C -2.561 172.753 175.510 -0.327 0.000 1.851 106 N CA -1.216 51.681 53.050 -0.255 0.000 0.826 106 N CB 1.256 39.680 38.487 -0.106 0.000 1.239 106 N HN 0.417 nan 8.380 nan 0.000 0.495 107 P HA -0.128 nan 4.420 nan 0.000 0.215 107 P C 1.372 178.496 177.300 -0.295 0.000 1.157 107 P CA 1.120 63.961 63.100 -0.433 0.000 0.874 107 P CB 0.563 31.963 31.700 -0.500 0.000 0.790 108 I N -1.343 119.068 120.570 -0.265 0.000 2.512 108 I HA -0.040 4.130 4.170 -0.000 0.000 0.247 108 I C 2.457 178.564 176.117 -0.016 0.000 1.094 108 I CA 1.206 62.409 61.300 -0.163 0.000 1.427 108 I CB -2.273 35.628 38.000 -0.165 0.000 1.149 108 I HN -0.025 nan 8.210 nan 0.000 0.438 109 T N 1.836 116.379 114.554 -0.019 0.000 2.685 109 T HA -0.243 4.107 4.350 -0.000 0.000 0.268 109 T C 1.704 176.488 174.700 0.141 0.000 1.034 109 T CA 2.195 64.328 62.100 0.055 0.000 1.149 109 T CB -0.276 68.520 68.868 -0.120 0.000 0.860 109 T HN 0.588 nan 8.240 nan 0.000 0.449 110 E N 0.608 120.816 120.200 0.013 0.000 2.268 110 E HA -0.135 4.214 4.350 -0.000 0.000 0.195 110 E C 1.680 178.252 176.600 -0.047 0.000 0.995 110 E CA 0.974 57.377 56.400 0.006 0.000 0.836 110 E CB -0.148 29.524 29.700 -0.045 0.000 0.763 110 E HN 0.410 nan 8.360 nan 0.000 0.491 111 K N -0.164 120.151 120.400 -0.141 0.000 2.444 111 K HA 0.057 4.377 4.320 -0.000 0.000 0.193 111 K C 0.142 176.436 176.600 -0.510 0.000 1.024 111 K CA 0.446 56.537 56.287 -0.327 0.000 1.077 111 K CB 0.182 32.421 32.500 -0.435 0.000 0.833 111 K HN 0.356 nan 8.250 nan 0.000 0.517 112 H N -0.532 118.551 119.070 0.022 0.000 2.575 112 H HA 0.043 4.599 4.556 -0.000 0.000 0.256 112 H C 1.135 176.363 175.328 -0.167 0.000 1.162 112 H CA -0.282 55.758 56.048 -0.013 0.000 0.969 112 H CB 0.846 30.639 29.762 0.053 0.000 1.796 112 H HN -0.060 nan 8.280 nan 0.000 0.607 113 V N 0.169 120.001 119.914 -0.137 0.000 2.626 113 V HA -0.208 3.912 4.120 -0.000 0.000 0.252 113 V C 0.893 176.786 176.094 -0.335 0.000 1.067 113 V CA 2.446 64.511 62.300 -0.391 0.000 1.081 113 V CB 0.034 31.769 31.823 -0.147 0.000 0.686 113 V HN 0.460 nan 8.190 nan 0.000 0.468 114 D N 0.054 120.346 120.400 -0.180 0.000 2.327 114 D HA -0.045 4.595 4.640 -0.000 0.000 0.205 114 D C 2.089 178.325 176.300 -0.107 0.000 0.989 114 D CA 1.148 55.072 54.000 -0.127 0.000 0.873 114 D CB -0.122 40.631 40.800 -0.078 0.000 0.955 114 D HN 0.640 nan 8.370 nan 0.000 0.515 115 T N -2.519 111.985 114.554 -0.084 0.000 3.039 115 T HA 0.413 4.762 4.350 -0.000 0.000 0.250 115 T C 1.268 175.927 174.700 -0.067 0.000 1.052 115 T CA 0.279 62.355 62.100 -0.041 0.000 1.125 115 T CB 0.038 68.928 68.868 0.037 0.000 0.908 115 T HN 0.343 nan 8.240 nan 0.000 0.473 116 G N 0.973 109.694 108.800 -0.132 0.000 2.756 116 G HA2 0.046 4.006 3.960 -0.000 0.000 0.678 116 G HA3 0.046 4.006 3.960 -0.000 0.000 0.678 116 G C -0.894 174.041 174.900 0.058 0.000 1.349 116 G CA -0.418 44.623 45.100 -0.098 0.000 0.847 116 G HN 0.629 nan 8.290 nan 0.000 0.548 117 M N 0.706 120.410 119.600 0.174 0.000 2.501 117 M HA 0.507 4.987 4.480 -0.000 0.000 0.293 117 M C 0.723 177.053 176.300 0.051 0.000 1.192 117 M CA -0.419 54.930 55.300 0.081 0.000 0.886 117 M CB 2.633 35.307 32.600 0.122 0.000 1.710 117 M HN 1.151 nan 8.290 nan 0.000 0.457 118 T N -0.711 113.845 114.554 0.005 0.000 2.828 118 T HA 0.376 4.726 4.350 -0.000 0.000 0.290 118 T C 1.106 175.811 174.700 0.009 0.000 1.019 118 T CA -0.703 61.406 62.100 0.015 0.000 1.031 118 T CB 0.689 69.567 68.868 0.017 0.000 1.001 118 T HN 0.664 nan 8.240 nan 0.000 0.531 119 L N 0.726 121.959 121.223 0.017 0.000 2.079 119 L HA -0.079 4.261 4.340 -0.000 0.000 0.210 119 L C 2.998 179.866 176.870 -0.003 0.000 1.081 119 L CA 1.677 56.519 54.840 0.003 0.000 0.752 119 L CB -0.563 41.508 42.059 0.020 0.000 0.896 119 L HN 0.854 nan 8.230 nan 0.000 0.433 120 K N 0.542 120.977 120.400 0.058 0.000 2.026 120 K HA -0.210 4.110 4.320 -0.000 0.000 0.208 120 K C 1.897 178.528 176.600 0.052 0.000 1.048 120 K CA 1.617 57.995 56.287 0.151 0.000 0.929 120 K CB 0.031 32.660 32.500 0.215 0.000 0.713 120 K HN 0.346 nan 8.250 nan 0.000 0.439 121 E N 0.584 120.793 120.200 0.014 0.000 2.106 121 E HA -0.166 4.184 4.350 -0.000 0.000 0.192 121 E C 2.107 178.643 176.600 -0.107 0.000 0.984 121 E CA 1.017 57.397 56.400 -0.033 0.000 0.806 121 E CB -0.027 29.639 29.700 -0.057 0.000 0.750 121 E HN 0.295 nan 8.360 nan 0.000 0.458 122 L N 0.521 121.674 121.223 -0.116 0.000 2.056 122 L HA -0.157 4.182 4.340 -0.000 0.000 0.207 122 L C 2.570 179.295 176.870 -0.241 0.000 1.078 122 L CA 0.958 55.709 54.840 -0.148 0.000 0.749 122 L CB -0.416 41.572 42.059 -0.118 0.000 0.901 122 L HN 0.151 nan 8.230 nan 0.000 0.433 123 A N -0.609 121.995 122.820 -0.361 0.000 1.972 123 A HA -0.263 4.057 4.320 -0.000 0.000 0.219 123 A C 2.116 179.162 177.584 -0.896 0.000 1.169 123 A CA 1.880 53.532 52.037 -0.641 0.000 0.635 123 A CB -0.551 17.915 19.000 -0.890 0.000 0.810 123 A HN 0.486 nan 8.150 nan 0.000 0.446 124 D N 0.134 120.045 120.400 -0.815 0.000 2.084 124 D HA -0.097 4.543 4.640 -0.000 0.000 0.196 124 D C 2.182 178.354 176.300 -0.214 0.000 0.985 124 D CA 1.446 55.073 54.000 -0.622 0.000 0.826 124 D CB -0.108 40.589 40.800 -0.172 0.000 0.978 124 D HN 0.307 nan 8.370 nan 0.000 0.456 125 A N 0.548 123.302 122.820 -0.110 0.000 1.883 125 A HA -0.188 4.132 4.320 -0.000 0.000 0.217 125 A C 2.433 180.026 177.584 0.015 0.000 1.186 125 A CA 2.425 54.476 52.037 0.022 0.000 0.624 125 A CB -0.955 18.014 19.000 -0.052 0.000 0.822 125 A HN 0.343 nan 8.150 nan 0.000 0.444 126 S N -0.631 115.007 115.700 -0.103 0.000 2.348 126 S HA -0.098 4.372 4.470 -0.000 0.000 0.221 126 S C 1.953 176.508 174.600 -0.075 0.000 1.033 126 S CA 1.593 59.739 58.200 -0.089 0.000 1.010 126 S CB -0.446 62.670 63.200 -0.139 0.000 0.891 126 S HN 0.477 nan 8.310 nan 0.000 0.442 127 L N 0.480 121.612 121.223 -0.151 0.000 2.072 127 L HA 0.063 4.403 4.340 -0.000 0.000 0.205 127 L C 2.848 179.677 176.870 -0.069 0.000 1.079 127 L CA 1.036 55.813 54.840 -0.105 0.000 0.752 127 L CB -0.362 41.617 42.059 -0.134 0.000 0.906 127 L HN 0.249 nan 8.230 nan 0.000 0.436 128 R N -1.458 118.988 120.500 -0.090 0.000 2.173 128 R HA -0.009 4.331 4.340 -0.000 0.000 0.208 128 R C 1.185 177.225 176.300 -0.432 0.000 1.035 128 R CA 0.859 56.833 56.100 -0.211 0.000 1.004 128 R CB 0.158 30.339 30.300 -0.198 0.000 0.917 128 R HN 0.331 nan 8.270 nan 0.000 0.462 129 Y N -0.976 119.335 120.300 0.018 0.000 2.471 129 Y HA 0.215 4.765 4.550 -0.000 0.000 0.249 129 Y C 0.670 176.649 175.900 0.132 0.000 1.116 129 Y CA -0.352 57.787 58.100 0.064 0.000 1.240 129 Y CB 1.036 39.503 38.460 0.013 0.000 1.251 129 Y HN -0.156 nan 8.280 nan 0.000 0.527 130 S N 1.771 117.580 115.700 0.180 0.000 3.682 130 S HA -0.214 4.256 4.470 -0.000 0.000 0.354 130 S C -0.261 174.480 174.600 0.236 0.000 1.034 130 S CA 0.460 58.762 58.200 0.170 0.000 1.084 130 S CB -1.311 61.985 63.200 0.160 0.000 0.903 130 S HN 0.538 nan 8.310 nan 0.000 0.470 131 D N 0.769 121.249 120.400 0.133 0.000 2.401 131 D HA 0.129 4.768 4.640 -0.000 0.000 0.254 131 D C 1.289 177.619 176.300 0.051 0.000 1.192 131 D CA -0.126 53.895 54.000 0.034 0.000 0.885 131 D CB 0.460 41.230 40.800 -0.050 0.000 1.147 131 D HN 0.400 nan 8.370 nan 0.000 0.478 132 N N 2.968 121.721 118.700 0.089 0.000 2.171 132 N HA -0.105 4.635 4.740 -0.000 0.000 0.184 132 N C 1.557 177.084 175.510 0.028 0.000 1.021 132 N CA 1.209 54.311 53.050 0.086 0.000 0.854 132 N CB -0.301 38.267 38.487 0.135 0.000 0.994 132 N HN 0.552 nan 8.380 nan 0.000 0.426 133 A N 0.848 123.653 122.820 -0.024 0.000 1.933 133 A HA 0.026 4.346 4.320 -0.000 0.000 0.218 133 A C 2.308 179.815 177.584 -0.128 0.000 1.175 133 A CA 1.850 53.836 52.037 -0.085 0.000 0.628 133 A CB -0.794 18.124 19.000 -0.136 0.000 0.814 133 A HN 0.307 nan 8.150 nan 0.000 0.444 134 A N -0.592 122.151 122.820 -0.128 0.000 1.902 134 A HA -0.205 4.115 4.320 -0.000 0.000 0.217 134 A C 2.160 179.691 177.584 -0.088 0.000 1.181 134 A CA 2.171 54.125 52.037 -0.139 0.000 0.623 134 A CB -0.521 18.406 19.000 -0.122 0.000 0.818 134 A HN 0.584 nan 8.150 nan 0.000 0.443 135 Q N 0.567 120.342 119.800 -0.041 0.000 2.050 135 Q HA -0.175 4.165 4.340 -0.000 0.000 0.202 135 Q C 1.684 177.708 176.000 0.040 0.000 0.980 135 Q CA 2.297 58.093 55.803 -0.012 0.000 0.840 135 Q CB -0.451 28.295 28.738 0.014 0.000 0.898 135 Q HN 0.615 nan 8.270 nan 0.000 0.424 136 N N -0.246 118.509 118.700 0.092 0.000 2.120 136 N HA -0.121 4.618 4.740 -0.000 0.000 0.188 136 N C 1.416 177.012 175.510 0.143 0.000 1.024 136 N CA 1.027 54.212 53.050 0.226 0.000 0.852 136 N CB -0.372 38.212 38.487 0.161 0.000 1.003 136 N HN 0.206 nan 8.380 nan 0.000 0.424 137 L N 1.254 122.479 121.223 0.004 0.000 2.017 137 L HA -0.020 4.320 4.340 -0.000 0.000 0.208 137 L C 2.116 178.988 176.870 0.003 0.000 1.073 137 L CA 1.117 55.936 54.840 -0.035 0.000 0.745 137 L CB -0.812 41.157 42.059 -0.151 0.000 0.894 137 L HN 0.161 nan 8.230 nan 0.000 0.432 138 I N -1.656 118.906 120.570 -0.014 0.000 2.179 138 I HA -0.311 3.859 4.170 -0.000 0.000 0.242 138 I C 2.344 178.466 176.117 0.007 0.000 1.088 138 I CA 0.735 62.022 61.300 -0.021 0.000 1.357 138 I CB -0.285 37.679 38.000 -0.061 0.000 1.051 138 I HN 0.207 nan 8.210 nan 0.000 0.409 139 L N 1.101 122.344 121.223 0.033 0.000 2.042 139 L HA -0.242 4.097 4.340 -0.000 0.000 0.210 139 L C 2.448 179.374 176.870 0.093 0.000 1.076 139 L CA 1.916 56.770 54.840 0.023 0.000 0.749 139 L CB -0.650 41.391 42.059 -0.030 0.000 0.893 139 L HN 0.122 nan 8.230 nan 0.000 0.432 140 K N -1.324 119.188 120.400 0.186 0.000 2.057 140 K HA -0.184 4.136 4.320 -0.000 0.000 0.207 140 K C 2.005 178.658 176.600 0.087 0.000 1.049 140 K CA 1.153 57.543 56.287 0.172 0.000 0.931 140 K CB -0.244 32.337 32.500 0.135 0.000 0.714 140 K HN 0.384 nan 8.250 nan 0.000 0.440 141 Q N 0.654 120.487 119.800 0.056 0.000 2.226 141 Q HA -0.110 4.230 4.340 -0.000 0.000 0.204 141 Q C 2.043 178.059 176.000 0.028 0.000 0.975 141 Q CA 1.136 56.960 55.803 0.035 0.000 0.866 141 Q CB -0.068 28.682 28.738 0.020 0.000 0.915 141 Q HN 0.581 nan 8.270 nan 0.000 0.440 142 I N -5.331 115.252 120.570 0.022 0.000 3.883 142 I HA 0.373 4.543 4.170 -0.000 0.000 0.326 142 I C 1.018 177.145 176.117 0.016 0.000 1.283 142 I CA 0.744 62.051 61.300 0.012 0.000 1.161 142 I CB 0.403 38.398 38.000 -0.008 0.000 1.012 142 I HN 0.114 nan 8.210 nan 0.000 0.421 143 G N 0.858 109.677 108.800 0.032 0.000 2.192 143 G HA2 0.115 4.075 3.960 -0.000 0.000 0.193 143 G HA3 0.115 4.075 3.960 -0.000 0.000 0.193 143 G C 0.604 175.528 174.900 0.039 0.000 0.999 143 G CA -0.308 44.814 45.100 0.038 0.000 0.659 143 G HN 1.441 nan 8.290 nan 0.000 0.503 144 G N -0.839 107.972 108.800 0.019 0.000 2.631 144 G HA2 0.240 4.199 3.960 -0.000 0.000 0.504 144 G HA3 0.240 4.199 3.960 -0.000 0.000 0.504 144 G C -1.083 173.713 174.900 -0.173 0.000 1.306 144 G CA 0.239 45.300 45.100 -0.065 0.000 0.897 144 G HN 0.534 nan 8.290 nan 0.000 0.520 145 P HA -0.030 nan 4.420 nan 0.000 0.216 145 P C 1.529 178.770 177.300 -0.099 0.000 1.150 145 P CA 1.711 64.673 63.100 -0.231 0.000 0.837 145 P CB 0.101 31.639 31.700 -0.270 0.000 0.786 146 E N -0.553 119.609 120.200 -0.063 0.000 2.110 146 E HA -0.167 4.183 4.350 -0.000 0.000 0.193 146 E C 2.106 178.697 176.600 -0.016 0.000 0.988 146 E CA 1.301 57.688 56.400 -0.022 0.000 0.804 146 E CB -0.314 29.385 29.700 -0.002 0.000 0.745 146 E HN 0.115 nan 8.360 nan 0.000 0.458 147 S N 0.483 116.172 115.700 -0.019 0.000 2.355 147 S HA -0.157 4.312 4.470 -0.000 0.000 0.222 147 S C 2.104 176.697 174.600 -0.011 0.000 1.031 147 S CA 1.015 59.211 58.200 -0.008 0.000 0.993 147 S CB -0.274 62.925 63.200 -0.002 0.000 0.859 147 S HN 0.277 nan 8.310 nan 0.000 0.453 148 L N 2.149 123.352 121.223 -0.033 0.000 2.042 148 L HA -0.058 4.282 4.340 -0.000 0.000 0.210 148 L C 2.380 179.243 176.870 -0.011 0.000 1.076 148 L CA 2.243 57.062 54.840 -0.034 0.000 0.749 148 L CB -0.819 41.194 42.059 -0.078 0.000 0.893 148 L HN 0.300 nan 8.230 nan 0.000 0.432 149 K N -0.356 120.036 120.400 -0.012 0.000 2.032 149 K HA -0.269 4.051 4.320 -0.000 0.000 0.209 149 K C 2.347 178.953 176.600 0.011 0.000 1.048 149 K CA 1.848 58.137 56.287 0.004 0.000 0.927 149 K CB -0.227 32.278 32.500 0.008 0.000 0.712 149 K HN 0.361 nan 8.250 nan 0.000 0.441 150 K N 0.540 120.946 120.400 0.009 0.000 2.063 150 K HA -0.173 4.147 4.320 -0.000 0.000 0.208 150 K C 1.683 178.294 176.600 0.018 0.000 1.048 150 K CA 1.504 57.797 56.287 0.011 0.000 0.928 150 K CB 0.063 32.569 32.500 0.010 0.000 0.713 150 K HN 0.131 nan 8.250 nan 0.000 0.442 151 E N 0.977 121.195 120.200 0.029 0.000 2.106 151 E HA -0.138 4.212 4.350 -0.000 0.000 0.192 151 E C 2.160 178.799 176.600 0.064 0.000 0.984 151 E CA 0.747 57.179 56.400 0.053 0.000 0.806 151 E CB -0.178 29.567 29.700 0.076 0.000 0.750 151 E HN 0.378 nan 8.360 nan 0.000 0.458 152 L N 0.575 121.832 121.223 0.057 0.000 2.056 152 L HA -0.122 4.218 4.340 -0.000 0.000 0.207 152 L C 2.512 179.386 176.870 0.007 0.000 1.078 152 L CA 0.799 55.669 54.840 0.051 0.000 0.749 152 L CB -0.273 41.813 42.059 0.046 0.000 0.901 152 L HN 0.011 nan 8.230 nan 0.000 0.433 153 R N 0.404 120.908 120.500 0.007 0.000 2.091 153 R HA -0.157 4.183 4.340 -0.000 0.000 0.238 153 R C 2.137 178.428 176.300 -0.016 0.000 1.136 153 R CA 1.120 57.217 56.100 -0.005 0.000 0.959 153 R CB -0.534 29.766 30.300 -0.001 0.000 0.856 153 R HN 0.362 nan 8.270 nan 0.000 0.437 154 K N 0.833 121.227 120.400 -0.010 0.000 2.063 154 K HA -0.134 4.186 4.320 -0.000 0.000 0.208 154 K C 2.016 178.588 176.600 -0.047 0.000 1.048 154 K CA 1.600 57.876 56.287 -0.018 0.000 0.928 154 K CB -0.217 32.282 32.500 -0.003 0.000 0.713 154 K HN 0.264 nan 8.250 nan 0.000 0.442 155 I N -3.430 117.096 120.570 -0.074 0.000 3.564 155 I HA 0.179 4.349 4.170 -0.000 0.000 0.294 155 I C 0.824 176.870 176.117 -0.117 0.000 1.289 155 I CA 0.759 61.972 61.300 -0.145 0.000 1.325 155 I CB 0.373 38.189 38.000 -0.308 0.000 1.039 155 I HN 0.179 nan 8.210 nan 0.000 0.474 156 G N 1.244 110.000 108.800 -0.073 0.000 2.134 156 G HA2 -0.251 3.709 3.960 -0.000 0.000 0.209 156 G HA3 -0.251 3.709 3.960 -0.000 0.000 0.209 156 G C -0.320 174.550 174.900 -0.050 0.000 0.993 156 G CA 0.108 45.173 45.100 -0.058 0.000 0.669 156 G HN 0.553 nan 8.290 nan 0.000 0.519 157 D N 0.305 120.679 120.400 -0.043 0.000 2.443 157 D HA 0.523 5.163 4.640 -0.000 0.000 0.221 157 D C 0.834 177.126 176.300 -0.013 0.000 1.097 157 D CA -0.556 53.428 54.000 -0.027 0.000 0.865 157 D CB 0.857 41.647 40.800 -0.018 0.000 1.034 157 D HN 0.227 nan 8.370 nan 0.000 0.511 158 E N 1.999 122.190 120.200 -0.016 0.000 2.444 158 E HA 0.122 4.472 4.350 -0.000 0.000 0.191 158 E C 1.067 177.666 176.600 -0.002 0.000 1.041 158 E CA 0.005 56.400 56.400 -0.009 0.000 0.883 158 E CB 0.722 30.413 29.700 -0.015 0.000 1.024 158 E HN 0.320 nan 8.360 nan 0.000 0.470 159 V N -0.701 119.216 119.914 0.004 0.000 2.599 159 V HA 0.008 4.128 4.120 -0.000 0.000 0.237 159 V C 0.822 176.948 176.094 0.054 0.000 1.081 159 V CA 0.561 62.871 62.300 0.016 0.000 1.107 159 V CB 0.227 32.052 31.823 0.003 0.000 0.808 159 V HN 0.112 nan 8.190 nan 0.000 0.486 160 T N 2.750 117.347 114.554 0.073 0.000 2.905 160 T HA -0.034 4.316 4.350 -0.000 0.000 0.299 160 T C 0.331 175.125 174.700 0.156 0.000 1.024 160 T CA 0.637 62.823 62.100 0.144 0.000 1.151 160 T CB -0.219 68.691 68.868 0.071 0.000 0.987 160 T HN 0.332 nan 8.240 nan 0.000 0.535 161 N N 4.297 123.159 118.700 0.270 0.000 2.918 161 N HA 0.206 4.946 4.740 -0.000 0.000 0.270 161 N C -2.862 172.804 175.510 0.259 0.000 1.536 161 N CA -1.536 51.627 53.050 0.189 0.000 0.877 161 N CB 1.129 39.666 38.487 0.082 0.000 1.190 161 N HN 0.314 nan 8.380 nan 0.000 0.492 162 P HA 0.179 nan 4.420 nan 0.000 0.271 162 P C -0.069 177.285 177.300 0.090 0.000 1.220 162 P CA 0.353 63.596 63.100 0.239 0.000 0.768 162 P CB 1.447 33.188 31.700 0.068 0.000 0.848 163 E N 1.201 121.438 120.200 0.062 0.000 2.640 163 E HA 0.125 4.475 4.350 -0.000 0.000 0.197 163 E C 0.210 176.799 176.600 -0.019 0.000 0.925 163 E CA -0.069 56.335 56.400 0.006 0.000 1.604 163 E CB 0.629 30.335 29.700 0.011 0.000 1.769 163 E HN 0.339 nan 8.360 nan 0.000 0.965 164 R N -0.372 120.124 120.500 -0.007 0.000 2.919 164 R HA 0.499 4.839 4.340 -0.000 0.000 0.260 164 R C -0.847 175.435 176.300 -0.029 0.000 1.067 164 R CA -0.751 55.361 56.100 0.020 0.000 1.003 164 R CB 1.246 31.591 30.300 0.076 0.000 1.192 164 R HN -0.184 nan 8.270 nan 0.000 0.488 165 F N 0.339 120.318 119.950 0.048 0.000 2.348 165 F HA 0.496 5.023 4.527 -0.000 0.000 0.308 165 F C 0.821 176.650 175.800 0.048 0.000 1.175 165 F CA -0.274 57.751 58.000 0.042 0.000 1.080 165 F CB 0.725 39.740 39.000 0.026 0.000 1.341 165 F HN 0.450 nan 8.300 nan 0.000 0.518 166 A N 1.350 124.334 122.820 0.273 0.000 2.306 166 A HA 0.487 4.806 4.320 -0.000 0.000 0.314 166 A C -2.030 175.636 177.584 0.138 0.000 1.164 166 A CA -1.289 50.848 52.037 0.167 0.000 0.822 166 A CB 0.302 19.385 19.000 0.139 0.000 1.130 166 A HN 0.514 nan 8.150 nan 0.000 0.496 167 P HA 0.020 nan 4.420 nan 0.000 0.261 167 P C 0.718 178.070 177.300 0.087 0.000 1.268 167 P CA 0.247 63.406 63.100 0.097 0.000 0.833 167 P CB 0.375 32.125 31.700 0.082 0.000 1.231 168 E N 1.558 121.813 120.200 0.091 0.000 2.273 168 E HA -0.182 4.168 4.350 -0.000 0.000 0.198 168 E C 1.725 178.362 176.600 0.062 0.000 1.002 168 E CA 1.190 57.635 56.400 0.075 0.000 0.828 168 E CB -1.229 28.520 29.700 0.080 0.000 0.747 168 E HN 0.298 nan 8.360 nan 0.000 0.491 169 L N -0.271 120.997 121.223 0.075 0.000 2.353 169 L HA -0.013 4.327 4.340 -0.000 0.000 0.220 169 L C 1.371 178.244 176.870 0.005 0.000 1.133 169 L CA 1.720 56.586 54.840 0.044 0.000 0.798 169 L CB -1.030 41.091 42.059 0.103 0.000 0.922 169 L HN -0.106 nan 8.230 nan 0.000 0.445 170 N N -0.589 118.133 118.700 0.036 0.000 2.494 170 N HA -0.055 4.685 4.740 -0.000 0.000 0.182 170 N C 0.045 175.576 175.510 0.035 0.000 1.076 170 N CA 0.252 53.322 53.050 0.033 0.000 0.908 170 N CB 0.003 38.521 38.487 0.051 0.000 0.967 170 N HN 0.284 nan 8.380 nan 0.000 0.449 171 E N 1.277 121.496 120.200 0.032 0.000 1.924 171 E HA 0.210 4.560 4.350 -0.000 0.000 0.261 171 E C -1.227 175.387 176.600 0.023 0.000 1.088 171 E CA -0.177 56.252 56.400 0.048 0.000 0.909 171 E CB 0.423 30.151 29.700 0.047 0.000 1.112 171 E HN -0.100 nan 8.360 nan 0.000 0.425 172 V N 4.049 123.978 119.914 0.024 0.000 2.531 172 V HA 0.400 4.520 4.120 -0.000 0.000 0.301 172 V C -0.049 175.997 176.094 -0.081 0.000 1.034 172 V CA -1.136 61.136 62.300 -0.046 0.000 0.865 172 V CB 1.920 33.679 31.823 -0.107 0.000 0.995 172 V HN 0.429 nan 8.190 nan 0.000 0.424 173 N N 4.102 122.720 118.700 -0.136 0.000 2.466 173 N HA 0.512 5.252 4.740 -0.000 0.000 0.294 173 N C -2.798 172.500 175.510 -0.353 0.000 1.129 173 N CA -1.524 51.346 53.050 -0.300 0.000 0.931 173 N CB 1.630 40.053 38.487 -0.107 0.000 1.193 173 N HN 0.310 nan 8.380 nan 0.000 0.500 174 P HA 0.025 nan 4.420 nan 0.000 0.265 174 P C 1.002 178.173 177.300 -0.216 0.000 1.187 174 P CA 0.804 63.696 63.100 -0.346 0.000 0.766 174 P CB 0.331 31.831 31.700 -0.334 0.000 0.820 175 G N 1.452 110.141 108.800 -0.184 0.000 2.336 175 G HA2 -0.245 3.715 3.960 -0.000 0.000 0.233 175 G HA3 -0.245 3.715 3.960 -0.000 0.000 0.233 175 G C 0.063 174.892 174.900 -0.119 0.000 1.053 175 G CA -0.158 44.861 45.100 -0.134 0.000 0.625 175 G HN 0.588 nan 8.290 nan 0.000 0.511 176 E N 0.787 120.911 120.200 -0.127 0.000 2.404 176 E HA 0.417 4.767 4.350 -0.000 0.000 0.261 176 E C 1.429 177.961 176.600 -0.113 0.000 1.074 176 E CA 0.631 56.968 56.400 -0.105 0.000 0.917 176 E CB 0.621 30.261 29.700 -0.101 0.000 0.965 176 E HN 0.507 nan 8.360 nan 0.000 0.433 177 T N -1.774 112.725 114.554 -0.092 0.000 3.003 177 T HA -0.077 4.273 4.350 -0.000 0.000 0.261 177 T C 0.558 175.202 174.700 -0.093 0.000 1.003 177 T CA -0.536 61.510 62.100 -0.089 0.000 0.917 177 T CB 0.337 69.167 68.868 -0.062 0.000 1.084 177 T HN 0.438 nan 8.240 nan 0.000 0.522 178 Q N 2.316 122.060 119.800 -0.093 0.000 2.313 178 Q HA 0.095 4.435 4.340 -0.000 0.000 0.266 178 Q C -0.875 175.011 176.000 -0.191 0.000 0.989 178 Q CA 0.487 56.234 55.803 -0.093 0.000 0.890 178 Q CB 0.157 28.861 28.738 -0.056 0.000 1.200 178 Q HN 0.402 nan 8.270 nan 0.000 0.396 179 D N 1.697 121.955 120.400 -0.236 0.000 2.800 179 D HA -0.134 4.505 4.640 -0.000 0.000 0.232 179 D C -0.502 175.065 176.300 -1.223 0.000 1.137 179 D CA 1.512 55.102 54.000 -0.683 0.000 0.718 179 D CB -1.640 38.887 40.800 -0.455 0.000 1.084 179 D HN 0.839 nan 8.370 nan 0.000 0.432 180 T N -3.959 110.238 114.554 -0.594 0.000 2.926 180 T HA 0.776 5.126 4.350 -0.000 0.000 0.289 180 T C -0.059 174.681 174.700 0.066 0.000 1.054 180 T CA -0.301 61.609 62.100 -0.316 0.000 1.015 180 T CB 3.372 72.146 68.868 -0.157 0.000 1.167 180 T HN 0.081 nan 8.240 nan 0.000 0.526 181 S N -0.598 115.192 115.700 0.151 0.000 2.703 181 S HA 0.770 5.239 4.470 -0.000 0.000 0.273 181 S C -1.181 173.513 174.600 0.156 0.000 1.178 181 S CA -0.202 58.118 58.200 0.201 0.000 0.838 181 S CB 1.108 64.489 63.200 0.302 0.000 1.178 181 S HN 1.502 nan 8.310 nan 0.000 0.494 182 T N -0.849 113.775 114.554 0.116 0.000 2.916 182 T HA 0.785 5.135 4.350 -0.000 0.000 0.292 182 T C 1.182 175.919 174.700 0.061 0.000 1.064 182 T CA -0.050 62.112 62.100 0.103 0.000 1.011 182 T CB 1.181 70.067 68.868 0.029 0.000 1.152 182 T HN 1.032 nan 8.240 nan 0.000 0.510 183 A N 1.010 123.862 122.820 0.053 0.000 1.902 183 A HA -0.034 4.285 4.320 -0.000 0.000 0.217 183 A C 2.394 179.988 177.584 0.018 0.000 1.181 183 A CA 1.641 53.702 52.037 0.039 0.000 0.623 183 A CB -0.849 18.185 19.000 0.057 0.000 0.818 183 A HN 0.917 nan 8.150 nan 0.000 0.443 184 R N -0.465 119.931 120.500 -0.173 0.000 2.081 184 R HA -0.095 4.245 4.340 -0.000 0.000 0.235 184 R C 2.279 178.420 176.300 -0.265 0.000 1.131 184 R CA 1.387 57.148 56.100 -0.565 0.000 0.960 184 R CB -0.354 29.469 30.300 -0.795 0.000 0.856 184 R HN 0.456 nan 8.270 nan 0.000 0.436 185 A N 0.920 123.661 122.820 -0.133 0.000 1.930 185 A HA -0.076 4.244 4.320 -0.000 0.000 0.217 185 A C 2.185 179.763 177.584 -0.009 0.000 1.175 185 A CA 0.868 52.869 52.037 -0.061 0.000 0.627 185 A CB -0.392 18.593 19.000 -0.026 0.000 0.815 185 A HN 0.310 nan 8.150 nan 0.000 0.443 186 L N -0.297 120.936 121.223 0.017 0.000 2.056 186 L HA -0.147 4.193 4.340 -0.000 0.000 0.207 186 L C 2.722 179.624 176.870 0.052 0.000 1.078 186 L CA 1.521 56.383 54.840 0.036 0.000 0.749 186 L CB -0.522 41.562 42.059 0.042 0.000 0.901 186 L HN 0.437 nan 8.230 nan 0.000 0.433 187 V N -2.059 117.906 119.914 0.084 0.000 2.427 187 V HA -0.217 3.903 4.120 -0.000 0.000 0.248 187 V C 2.293 178.443 176.094 0.093 0.000 1.051 187 V CA 2.355 64.725 62.300 0.118 0.000 1.048 187 V CB -0.504 31.452 31.823 0.222 0.000 0.666 187 V HN 0.423 nan 8.190 nan 0.000 0.456 188 T N 0.679 115.272 114.554 0.066 0.000 2.720 188 T HA -0.153 4.197 4.350 -0.000 0.000 0.268 188 T C 2.097 176.801 174.700 0.008 0.000 1.037 188 T CA 2.194 64.310 62.100 0.028 0.000 1.144 188 T CB -0.426 68.427 68.868 -0.025 0.000 0.864 188 T HN 0.612 nan 8.240 nan 0.000 0.444 189 S N 0.762 116.472 115.700 0.017 0.000 2.387 189 S HA 0.171 4.641 4.470 -0.000 0.000 0.226 189 S C 1.921 176.597 174.600 0.128 0.000 1.026 189 S CA 0.308 58.527 58.200 0.031 0.000 0.972 189 S CB -0.329 62.908 63.200 0.061 0.000 0.814 189 S HN 0.318 nan 8.310 nan 0.000 0.477 190 L N 1.564 122.859 121.223 0.120 0.000 2.027 190 L HA -0.063 4.277 4.340 -0.000 0.000 0.206 190 L C 2.685 179.634 176.870 0.133 0.000 1.074 190 L CA 1.427 56.353 54.840 0.144 0.000 0.745 190 L CB -0.360 41.747 42.059 0.081 0.000 0.898 190 L HN 0.283 nan 8.230 nan 0.000 0.433 191 R N -0.164 120.381 120.500 0.074 0.000 2.096 191 R HA -0.171 4.169 4.340 -0.000 0.000 0.235 191 R C 2.173 178.496 176.300 0.037 0.000 1.127 191 R CA 1.336 57.464 56.100 0.047 0.000 0.968 191 R CB -0.182 30.134 30.300 0.027 0.000 0.861 191 R HN 0.446 nan 8.270 nan 0.000 0.440 192 A N 0.514 123.330 122.820 -0.006 0.000 1.865 192 A HA -0.168 4.152 4.320 -0.000 0.000 0.217 192 A C 1.903 179.438 177.584 -0.082 0.000 1.191 192 A CA 1.361 53.334 52.037 -0.107 0.000 0.623 192 A CB -0.706 18.136 19.000 -0.263 0.000 0.826 192 A HN 0.365 nan 8.150 nan 0.000 0.444 193 F N -0.406 119.555 119.950 0.019 0.000 2.163 193 F HA 0.094 4.621 4.527 -0.000 0.000 0.297 193 F C 2.701 178.526 175.800 0.042 0.000 1.094 193 F CA 0.964 58.980 58.000 0.027 0.000 1.290 193 F CB -0.393 38.622 39.000 0.025 0.000 1.017 193 F HN 0.256 nan 8.300 nan 0.000 0.483 194 A N -1.062 121.903 122.820 0.243 0.000 2.044 194 A HA 0.194 4.514 4.320 -0.000 0.000 0.213 194 A C 1.891 179.565 177.584 0.149 0.000 1.169 194 A CA 0.825 52.971 52.037 0.182 0.000 0.724 194 A CB -0.326 18.778 19.000 0.173 0.000 0.840 194 A HN 0.358 nan 8.150 nan 0.000 0.463 195 L N -1.477 119.813 121.223 0.112 0.000 2.803 195 L HA 0.236 4.576 4.340 -0.000 0.000 0.246 195 L C 1.040 177.946 176.870 0.060 0.000 1.100 195 L CA 0.038 54.932 54.840 0.091 0.000 0.919 195 L CB 0.077 42.174 42.059 0.064 0.000 1.285 195 L HN 0.295 nan 8.230 nan 0.000 0.522 196 E N 0.232 120.457 120.200 0.041 0.000 3.751 196 E HA 0.090 4.440 4.350 -0.000 0.000 0.281 196 E C -0.312 176.296 176.600 0.013 0.000 1.086 196 E CA -0.644 55.764 56.400 0.014 0.000 1.579 196 E CB 0.570 30.261 29.700 -0.014 0.000 1.666 196 E HN 0.020 nan 8.360 nan 0.000 0.655 197 D N 0.375 120.769 120.400 -0.010 0.000 2.395 197 D HA 0.035 4.675 4.640 -0.000 0.000 0.226 197 D C 0.431 176.718 176.300 -0.021 0.000 1.146 197 D CA 0.172 54.167 54.000 -0.008 0.000 0.830 197 D CB 0.369 41.163 40.800 -0.011 0.000 0.958 197 D HN 0.076 nan 8.370 nan 0.000 0.501 198 K N 0.039 120.412 120.400 -0.044 0.000 2.418 198 K HA 0.178 4.498 4.320 -0.000 0.000 0.195 198 K C 0.775 177.417 176.600 0.070 0.000 1.035 198 K CA 0.214 56.458 56.287 -0.072 0.000 1.003 198 K CB 1.238 33.533 32.500 -0.343 0.000 0.793 198 K HN 0.209 nan 8.250 nan 0.000 0.494 199 L N 1.255 122.536 121.223 0.096 0.000 2.466 199 L HA 0.342 4.681 4.340 -0.000 0.000 0.258 199 L C -2.635 174.278 176.870 0.071 0.000 0.973 199 L CA -2.151 52.760 54.840 0.118 0.000 0.826 199 L CB 2.923 45.091 42.059 0.182 0.000 1.372 199 L HN -0.175 nan 8.230 nan 0.000 0.409 200 P HA 0.150 nan 4.420 nan 0.000 0.276 200 P C 0.485 177.804 177.300 0.032 0.000 1.244 200 P CA -0.450 62.672 63.100 0.035 0.000 0.801 200 P CB 1.111 32.827 31.700 0.027 0.000 1.006 201 S N 1.653 117.365 115.700 0.021 0.000 2.378 201 S HA -0.310 4.160 4.470 -0.000 0.000 0.229 201 S C 1.539 176.137 174.600 -0.003 0.000 1.052 201 S CA 1.977 60.184 58.200 0.012 0.000 1.084 201 S CB -1.507 61.694 63.200 0.003 0.000 0.950 201 S HN 0.694 nan 8.310 nan 0.000 0.440 202 E N 1.835 122.028 120.200 -0.012 0.000 2.153 202 E HA -0.135 4.214 4.350 -0.000 0.000 0.194 202 E C 1.995 178.570 176.600 -0.043 0.000 0.988 202 E CA 1.060 57.440 56.400 -0.034 0.000 0.811 202 E CB -0.347 29.332 29.700 -0.035 0.000 0.746 202 E HN 0.606 nan 8.360 nan 0.000 0.466 203 K N 0.691 121.083 120.400 -0.012 0.000 2.116 203 K HA 0.035 4.355 4.320 -0.000 0.000 0.203 203 K C 2.334 178.937 176.600 0.004 0.000 1.052 203 K CA 0.454 56.739 56.287 -0.003 0.000 0.952 203 K CB -0.025 32.497 32.500 0.036 0.000 0.729 203 K HN 0.013 nan 8.250 nan 0.000 0.446 204 R N 1.301 121.817 120.500 0.028 0.000 2.091 204 R HA -0.146 4.193 4.340 -0.000 0.000 0.238 204 R C 2.032 178.340 176.300 0.014 0.000 1.136 204 R CA 1.487 57.619 56.100 0.054 0.000 0.959 204 R CB -0.057 30.285 30.300 0.070 0.000 0.856 204 R HN 0.288 nan 8.270 nan 0.000 0.437 205 E N 0.423 120.601 120.200 -0.036 0.000 2.077 205 E HA -0.188 4.162 4.350 -0.000 0.000 0.193 205 E C 2.062 178.555 176.600 -0.177 0.000 0.989 205 E CA 0.931 57.276 56.400 -0.091 0.000 0.800 205 E CB -0.039 29.598 29.700 -0.104 0.000 0.746 205 E HN 0.284 nan 8.360 nan 0.000 0.452 206 L N 0.418 121.496 121.223 -0.242 0.000 2.017 206 L HA -0.213 4.127 4.340 -0.000 0.000 0.208 206 L C 2.534 179.107 176.870 -0.496 0.000 1.073 206 L CA 0.647 55.165 54.840 -0.536 0.000 0.745 206 L CB -0.280 41.462 42.059 -0.528 0.000 0.894 206 L HN 0.220 nan 8.230 nan 0.000 0.432 207 L N -0.045 121.123 121.223 -0.091 0.000 2.017 207 L HA -0.222 4.117 4.340 -0.000 0.000 0.208 207 L C 2.281 179.246 176.870 0.158 0.000 1.073 207 L CA 1.794 56.740 54.840 0.176 0.000 0.745 207 L CB -0.328 41.820 42.059 0.147 0.000 0.894 207 L HN 0.103 nan 8.230 nan 0.000 0.432 208 I N -0.403 120.216 120.570 0.082 0.000 2.286 208 I HA -0.274 3.896 4.170 -0.000 0.000 0.248 208 I C 2.174 178.325 176.117 0.057 0.000 1.115 208 I CA 1.624 62.994 61.300 0.115 0.000 1.392 208 I CB -0.417 37.650 38.000 0.111 0.000 1.065 208 I HN 0.410 nan 8.210 nan 0.000 0.418 209 D N 0.295 120.661 120.400 -0.057 0.000 2.084 209 D HA -0.234 4.406 4.640 -0.000 0.000 0.194 209 D C 2.081 178.400 176.300 0.032 0.000 0.990 209 D CA 1.453 55.396 54.000 -0.095 0.000 0.826 209 D CB -0.068 40.592 40.800 -0.233 0.000 0.971 209 D HN 0.202 nan 8.370 nan 0.000 0.453 210 W N 0.604 121.908 121.300 0.007 0.000 2.317 210 W HA -0.148 4.511 4.660 -0.000 0.000 0.318 210 W C 2.463 178.985 176.519 0.005 0.000 1.227 210 W CA 0.767 58.115 57.345 0.005 0.000 1.269 210 W CB -1.172 28.291 29.460 0.004 0.000 1.155 210 W HN 0.204 nan 8.180 nan 0.000 0.484 211 M N -0.152 119.606 119.600 0.264 0.000 2.159 211 M HA -0.208 4.272 4.480 -0.000 0.000 0.263 211 M C 2.013 178.394 176.300 0.135 0.000 1.063 211 M CA 1.637 57.038 55.300 0.167 0.000 1.110 211 M CB -0.579 32.119 32.600 0.163 0.000 1.374 211 M HN -0.127 nan 8.290 nan 0.000 0.411 212 K N -0.017 120.464 120.400 0.134 0.000 2.147 212 K HA -0.100 4.220 4.320 -0.000 0.000 0.205 212 K C 1.198 177.843 176.600 0.075 0.000 1.049 212 K CA 1.038 57.389 56.287 0.107 0.000 0.936 212 K CB 0.003 32.537 32.500 0.057 0.000 0.722 212 K HN 0.307 nan 8.250 nan 0.000 0.446 213 R N 1.189 121.734 120.500 0.074 0.000 2.568 213 R HA 0.082 4.421 4.340 -0.000 0.000 0.288 213 R C -0.174 176.134 176.300 0.013 0.000 1.077 213 R CA -0.391 55.739 56.100 0.050 0.000 1.102 213 R CB -0.180 30.160 30.300 0.068 0.000 1.278 213 R HN 0.094 nan 8.270 nan 0.000 0.560 214 N N 1.003 119.708 118.700 0.009 0.000 2.492 214 N HA -0.069 4.671 4.740 -0.000 0.000 0.260 214 N C 1.073 176.529 175.510 -0.090 0.000 1.215 214 N CA 0.566 53.585 53.050 -0.051 0.000 0.923 214 N CB 1.165 39.644 38.487 -0.015 0.000 1.092 214 N HN 0.105 nan 8.380 nan 0.000 0.448 215 T N -2.024 112.418 114.554 -0.187 0.000 3.040 215 T HA 0.006 4.356 4.350 -0.000 0.000 0.250 215 T C 1.261 175.911 174.700 -0.083 0.000 1.058 215 T CA 0.730 62.731 62.100 -0.165 0.000 0.988 215 T CB -0.503 68.172 68.868 -0.321 0.000 0.993 215 T HN 0.564 nan 8.240 nan 0.000 0.519 216 T N -2.030 112.483 114.554 -0.067 0.000 3.069 216 T HA 0.374 4.724 4.350 -0.000 0.000 0.252 216 T C 1.636 176.331 174.700 -0.008 0.000 1.053 216 T CA 0.364 62.454 62.100 -0.017 0.000 0.964 216 T CB -0.012 68.855 68.868 -0.001 0.000 1.005 216 T HN 0.367 nan 8.240 nan 0.000 0.532 217 G N 0.372 109.165 108.800 -0.011 0.000 3.575 217 G HA2 0.239 4.199 3.960 -0.000 0.000 0.273 217 G HA3 0.239 4.199 3.960 -0.000 0.000 0.273 217 G C 0.498 175.398 174.900 0.001 0.000 1.053 217 G CA -0.238 44.858 45.100 -0.006 0.000 0.803 217 G HN 0.283 nan 8.290 nan 0.000 0.528 218 D N 1.658 122.062 120.400 0.006 0.000 2.158 218 D HA -0.115 4.525 4.640 -0.000 0.000 0.197 218 D C 2.520 178.825 176.300 0.009 0.000 0.995 218 D CA 1.465 55.471 54.000 0.011 0.000 0.846 218 D CB 0.097 40.907 40.800 0.015 0.000 0.941 218 D HN 0.351 nan 8.370 nan 0.000 0.456 219 A N -1.063 121.764 122.820 0.011 0.000 2.251 219 A HA 0.205 4.524 4.320 -0.000 0.000 0.209 219 A C 1.216 178.798 177.584 -0.003 0.000 1.187 219 A CA 0.177 52.221 52.037 0.011 0.000 0.823 219 A CB 0.011 19.027 19.000 0.027 0.000 0.846 219 A HN 0.068 nan 8.150 nan 0.000 0.486 220 L N -1.424 119.791 121.223 -0.013 0.000 2.617 220 L HA 0.375 4.714 4.340 -0.000 0.000 0.193 220 L C 2.004 178.853 176.870 -0.036 0.000 1.655 220 L CA -0.019 54.802 54.840 -0.033 0.000 3.079 220 L CB -0.738 41.296 42.059 -0.042 0.000 2.896 220 L HN 0.158 nan 8.230 nan 0.000 0.876 221 I N -0.224 120.323 120.570 -0.037 0.000 2.194 221 I HA -0.336 3.834 4.170 -0.000 0.000 0.246 221 I C 2.664 178.764 176.117 -0.028 0.000 1.093 221 I CA 1.457 62.735 61.300 -0.036 0.000 1.355 221 I CB -0.318 37.664 38.000 -0.030 0.000 1.046 221 I HN 0.404 nan 8.210 nan 0.000 0.413 222 R N 0.485 120.979 120.500 -0.011 0.000 2.127 222 R HA -0.155 4.185 4.340 -0.000 0.000 0.238 222 R C 2.249 178.539 176.300 -0.017 0.000 1.134 222 R CA 1.467 57.567 56.100 0.000 0.000 0.975 222 R CB -0.318 29.991 30.300 0.015 0.000 0.865 222 R HN 0.396 nan 8.270 nan 0.000 0.447 223 A N -0.310 122.496 122.820 -0.023 0.000 2.169 223 A HA 0.067 4.387 4.320 -0.000 0.000 0.212 223 A C 1.783 179.337 177.584 -0.049 0.000 1.153 223 A CA 1.144 53.164 52.037 -0.028 0.000 0.756 223 A CB 0.049 19.039 19.000 -0.017 0.000 0.813 223 A HN 0.416 nan 8.150 nan 0.000 0.471 224 G N -1.188 107.573 108.800 -0.065 0.000 3.393 224 G HA2 0.427 4.387 3.960 -0.000 0.000 0.255 224 G HA3 0.427 4.387 3.960 -0.000 0.000 0.255 224 G C -0.086 174.727 174.900 -0.145 0.000 1.097 224 G CA 0.120 45.166 45.100 -0.090 0.000 0.780 224 G HN 0.177 nan 8.290 nan 0.000 0.540 225 V N 1.540 121.360 119.914 -0.156 0.000 2.547 225 V HA 0.430 4.550 4.120 -0.000 0.000 0.299 225 V C -1.926 173.977 176.094 -0.318 0.000 1.040 225 V CA -1.648 60.490 62.300 -0.269 0.000 0.913 225 V CB 2.421 34.151 31.823 -0.154 0.000 0.992 225 V HN 0.062 nan 8.190 nan 0.000 0.449 226 P HA 0.121 nan 4.420 nan 0.000 0.272 226 P C -0.433 176.736 177.300 -0.219 0.000 1.230 226 P CA -0.367 62.443 63.100 -0.483 0.000 0.788 226 P CB 0.361 31.608 31.700 -0.755 0.000 0.949 227 D N 0.401 120.780 120.400 -0.035 0.000 2.458 227 D HA 0.169 4.809 4.640 -0.000 0.000 0.243 227 D C 1.316 177.770 176.300 0.255 0.000 1.146 227 D CA 1.870 55.921 54.000 0.086 0.000 0.877 227 D CB 0.385 41.223 40.800 0.063 0.000 1.176 227 D HN 0.695 nan 8.370 nan 0.000 0.461 228 G N 3.185 112.142 108.800 0.262 0.000 2.232 228 G HA2 -0.237 3.723 3.960 -0.000 0.000 0.226 228 G HA3 -0.237 3.723 3.960 -0.000 0.000 0.226 228 G C -0.329 174.790 174.900 0.364 0.000 0.996 228 G CA -0.217 45.059 45.100 0.292 0.000 0.626 228 G HN 0.440 nan 8.290 nan 0.000 0.509 229 W N 2.074 123.407 121.300 0.054 0.000 2.338 229 W HA 0.734 5.394 4.660 -0.000 0.000 0.307 229 W C 0.453 177.037 176.519 0.109 0.000 1.167 229 W CA -1.575 55.822 57.345 0.088 0.000 1.208 229 W CB 0.472 29.976 29.460 0.073 0.000 1.228 229 W HN 0.184 nan 8.180 nan 0.000 0.499 230 E N 1.300 121.711 120.200 0.352 0.000 2.313 230 E HA 0.399 4.749 4.350 -0.000 0.000 0.276 230 E C -0.924 175.926 176.600 0.417 0.000 1.031 230 E CA -0.227 56.353 56.400 0.300 0.000 0.857 230 E CB 1.035 30.847 29.700 0.187 0.000 1.040 230 E HN 0.188 nan 8.360 nan 0.000 0.408 231 V N 2.353 122.448 119.914 0.302 0.000 2.656 231 V HA 0.617 4.737 4.120 -0.000 0.000 0.307 231 V C -0.618 175.625 176.094 0.249 0.000 1.051 231 V CA -0.840 61.618 62.300 0.263 0.000 0.893 231 V CB 1.753 33.667 31.823 0.152 0.000 0.999 231 V HN 0.745 nan 8.190 nan 0.000 0.426 232 A N 4.082 127.066 122.820 0.273 0.000 2.304 232 A HA 0.838 5.158 4.320 -0.000 0.000 0.314 232 A C -0.717 176.942 177.584 0.125 0.000 1.187 232 A CA -0.421 51.754 52.037 0.231 0.000 0.810 232 A CB 0.718 19.929 19.000 0.353 0.000 1.183 232 A HN 0.925 nan 8.150 nan 0.000 0.487 233 D N 1.492 121.945 120.400 0.088 0.000 2.583 233 D HA 0.608 5.248 4.640 -0.000 0.000 0.248 233 D C -1.293 175.025 176.300 0.030 0.000 1.209 233 D CA -0.595 53.432 54.000 0.046 0.000 0.848 233 D CB 1.864 42.681 40.800 0.028 0.000 1.431 233 D HN 0.225 nan 8.370 nan 0.000 0.436 234 K N 0.631 121.036 120.400 0.010 0.000 2.565 234 K HA 0.399 4.719 4.320 -0.000 0.000 0.249 234 K C -0.866 175.723 176.600 -0.018 0.000 0.958 234 K CA -0.352 55.933 56.287 -0.003 0.000 0.806 234 K CB 1.577 34.074 32.500 -0.005 0.000 1.194 234 K HN 0.613 nan 8.250 nan 0.000 0.434 235 T N -0.177 114.363 114.554 -0.024 0.000 2.912 235 T HA 0.905 5.255 4.350 -0.000 0.000 0.280 235 T C 0.255 174.932 174.700 -0.038 0.000 0.989 235 T CA -0.586 61.488 62.100 -0.043 0.000 0.995 235 T CB 1.635 70.472 68.868 -0.052 0.000 1.077 235 T HN 0.610 nan 8.240 nan 0.000 0.531 236 G N -1.066 107.694 108.800 -0.067 0.000 2.703 236 G HA2 0.716 4.676 3.960 -0.000 0.000 0.294 236 G HA3 0.716 4.676 3.960 -0.000 0.000 0.294 236 G C -1.717 173.104 174.900 -0.133 0.000 1.451 236 G CA -0.556 44.512 45.100 -0.054 0.000 0.869 236 G HN 1.169 nan 8.290 nan 0.000 0.516 237 A N -0.531 122.222 122.820 -0.111 0.000 2.488 237 A HA 1.048 5.368 4.320 -0.000 0.000 0.295 237 A C -0.210 177.353 177.584 -0.036 0.000 1.045 237 A CA 0.283 52.218 52.037 -0.169 0.000 0.703 237 A CB 1.418 20.268 19.000 -0.250 0.000 1.271 237 A HN 2.428 nan 8.150 nan 0.000 0.400 241 Y N 0.070 120.400 120.300 0.050 0.000 3.929 241 Y HA -0.094 4.456 4.550 -0.000 0.000 0.225 241 Y C 1.427 177.379 175.900 0.087 0.000 1.200 241 Y CA 1.756 59.889 58.100 0.055 0.000 1.791 241 Y CB -1.623 36.858 38.460 0.035 0.000 1.561 241 Y HN 2.348 nan 8.280 nan 0.000 0.657 242 G N 0.714 109.616 108.800 0.171 0.000 2.366 242 G HA2 -0.273 3.687 3.960 -0.000 0.000 0.299 242 G HA3 -0.273 3.687 3.960 -0.000 0.000 0.299 242 G C 0.140 175.165 174.900 0.207 0.000 1.020 242 G CA 0.544 45.777 45.100 0.222 0.000 1.026 242 G HN 0.553 nan 8.290 nan 0.000 0.512 243 T N -0.057 114.589 114.554 0.153 0.000 2.832 243 T HA 0.559 4.909 4.350 -0.000 0.000 0.296 243 T C 0.448 175.088 174.700 -0.100 0.000 0.968 243 T CA 0.078 62.226 62.100 0.080 0.000 1.107 243 T CB 1.396 70.328 68.868 0.106 0.000 0.916 243 T HN 0.562 nan 8.240 nan 0.000 0.517 244 R N 3.258 123.664 120.500 -0.157 0.000 2.518 244 R HA 0.411 4.751 4.340 -0.000 0.000 0.296 244 R C -1.337 174.830 176.300 -0.222 0.000 1.080 244 R CA -0.574 55.325 56.100 -0.334 0.000 0.922 244 R CB 0.323 30.357 30.300 -0.444 0.000 1.184 244 R HN 0.512 nan 8.270 nan 0.000 0.445 245 N N 1.833 120.416 118.700 -0.195 0.000 2.328 245 N HA 0.458 5.198 4.740 -0.000 0.000 0.299 245 N C -1.619 173.818 175.510 -0.120 0.000 1.179 245 N CA -0.697 52.262 53.050 -0.152 0.000 0.793 245 N CB 1.988 40.413 38.487 -0.103 0.000 1.366 245 N HN 0.481 nan 8.380 nan 0.000 0.493 246 D N 0.459 120.798 120.400 -0.102 0.000 2.931 246 D HA 0.394 5.034 4.640 -0.000 0.000 0.215 246 D C -1.117 175.150 176.300 -0.056 0.000 1.297 246 D CA -0.447 53.510 54.000 -0.071 0.000 0.892 246 D CB 1.174 41.932 40.800 -0.069 0.000 1.642 246 D HN 0.499 nan 8.370 nan 0.000 0.560 247 I N 0.118 120.668 120.570 -0.033 0.000 2.509 247 I HA 1.007 5.177 4.170 -0.000 0.000 0.293 247 I C -0.768 175.342 176.117 -0.010 0.000 1.020 247 I CA -0.706 60.583 61.300 -0.020 0.000 1.088 247 I CB 1.914 39.910 38.000 -0.006 0.000 1.267 247 I HN 0.406 nan 8.210 nan 0.000 0.430 248 A N 5.663 128.472 122.820 -0.017 0.000 2.581 248 A HA 0.884 5.204 4.320 -0.000 0.000 0.290 248 A C -1.500 176.044 177.584 -0.067 0.000 1.119 248 A CA -0.696 51.330 52.037 -0.018 0.000 0.670 248 A CB 1.580 20.575 19.000 -0.008 0.000 1.280 248 A HN 0.710 nan 8.150 nan 0.000 0.425 249 I N 0.375 120.877 120.570 -0.112 0.000 2.466 249 I HA 0.522 4.692 4.170 -0.000 0.000 0.289 249 I C -1.104 174.790 176.117 -0.371 0.000 1.026 249 I CA -0.086 61.014 61.300 -0.333 0.000 1.078 249 I CB 1.895 39.598 38.000 -0.494 0.000 1.249 249 I HN 0.473 nan 8.210 nan 0.000 0.429 250 I N 4.715 125.051 120.570 -0.390 0.000 2.465 250 I HA 0.361 4.531 4.170 -0.000 0.000 0.291 250 I C -1.133 174.859 176.117 -0.208 0.000 1.014 250 I CA -0.446 60.786 61.300 -0.114 0.000 1.093 250 I CB 1.717 39.770 38.000 0.087 0.000 1.267 250 I HN 0.400 nan 8.210 nan 0.000 0.431 251 W N 7.464 128.826 121.300 0.104 0.000 2.361 251 W HA 0.348 5.008 4.660 -0.000 0.000 0.314 251 W C -2.357 174.071 176.519 -0.152 0.000 1.041 251 W CA -1.571 55.766 57.345 -0.012 0.000 1.241 251 W CB 1.781 31.223 29.460 -0.030 0.000 1.279 251 W HN 0.171 nan 8.180 nan 0.000 0.436 255 K N 0.486 120.751 120.400 -0.225 0.000 2.482 255 K HA 0.743 5.063 4.320 -0.000 0.000 0.251 255 K C -0.157 176.364 176.600 -0.133 0.000 0.936 255 K CA -0.062 56.147 56.287 -0.130 0.000 0.791 255 K CB 2.242 34.687 32.500 -0.092 0.000 1.213 255 K HN 0.403 nan 8.250 nan 0.000 0.428 256 G N 1.614 110.372 108.800 -0.070 0.000 2.353 256 G HA2 0.047 4.006 3.960 -0.000 0.000 0.424 256 G HA3 0.047 4.006 3.960 -0.000 0.000 0.424 256 G C -1.824 173.076 174.900 0.001 0.000 1.320 256 G CA -1.044 44.025 45.100 -0.051 0.000 0.995 256 G HN 0.673 nan 8.290 nan 0.000 0.580 257 D N 2.111 122.507 120.400 -0.007 0.000 2.304 257 D HA 0.522 5.162 4.640 -0.000 0.000 0.247 257 D C -1.625 174.634 176.300 -0.069 0.000 1.089 257 D CA -0.540 53.461 54.000 0.003 0.000 0.910 257 D CB 1.300 42.097 40.800 -0.006 0.000 1.199 257 D HN 0.354 nan 8.370 nan 0.000 0.426 258 P HA 0.046 nan 4.420 nan 0.000 0.272 258 P C -0.787 176.352 177.300 -0.268 0.000 1.240 258 P CA -0.359 62.482 63.100 -0.431 0.000 0.791 258 P CB 0.705 31.828 31.700 -0.962 0.000 0.978 259 V N 1.679 121.431 119.914 -0.270 0.000 2.495 259 V HA 0.236 4.355 4.120 -0.000 0.000 0.298 259 V C 0.195 176.170 176.094 -0.199 0.000 1.031 259 V CA -0.696 61.506 62.300 -0.162 0.000 0.871 259 V CB 2.028 33.813 31.823 -0.064 0.000 0.988 259 V HN 0.241 nan 8.190 nan 0.000 0.432 260 V N 6.238 126.061 119.914 -0.152 0.000 2.435 260 V HA 0.625 4.745 4.120 -0.000 0.000 0.290 260 V C -0.404 175.636 176.094 -0.089 0.000 1.030 260 V CA -0.545 61.685 62.300 -0.117 0.000 0.881 260 V CB 1.494 33.275 31.823 -0.070 0.000 0.983 260 V HN 0.657 nan 8.190 nan 0.000 0.445 261 L N 4.142 125.326 121.223 -0.064 0.000 2.434 261 L HA 0.978 5.318 4.340 -0.000 0.000 0.260 261 L C -0.500 176.358 176.870 -0.020 0.000 0.983 261 L CA -0.322 54.488 54.840 -0.051 0.000 0.820 261 L CB 2.099 44.120 42.059 -0.065 0.000 1.361 261 L HN 0.775 nan 8.230 nan 0.000 0.410 262 A N 3.698 126.516 122.820 -0.004 0.000 2.356 262 A HA 0.835 5.155 4.320 -0.000 0.000 0.310 262 A C -1.671 175.873 177.584 -0.066 0.000 1.075 262 A CA -0.517 51.511 52.037 -0.015 0.000 0.746 262 A CB 1.796 20.812 19.000 0.026 0.000 1.221 262 A HN 0.582 nan 8.150 nan 0.000 0.443 263 V N 4.090 123.939 119.914 -0.109 0.000 2.419 263 V HA 0.389 4.509 4.120 -0.000 0.000 0.287 263 V C -0.545 175.406 176.094 -0.239 0.000 1.017 263 V CA -0.152 62.051 62.300 -0.162 0.000 0.844 263 V CB 0.854 32.601 31.823 -0.126 0.000 1.011 263 V HN 0.777 nan 8.190 nan 0.000 0.429 264 L N 3.911 124.895 121.223 -0.398 0.000 2.334 264 L HA 0.957 5.297 4.340 -0.000 0.000 0.273 264 L C 0.089 176.519 176.870 -0.732 0.000 1.013 264 L CA -0.395 54.053 54.840 -0.654 0.000 0.816 264 L CB 2.184 43.631 42.059 -1.019 0.000 1.278 264 L HN 0.742 nan 8.230 nan 0.000 0.431 265 S N 0.608 116.022 115.700 -0.476 0.000 2.550 265 S HA 0.867 5.337 4.470 -0.000 0.000 0.270 265 S C -0.869 173.832 174.600 0.169 0.000 1.145 265 S CA -0.484 57.657 58.200 -0.099 0.000 0.852 265 S CB 2.134 65.296 63.200 -0.063 0.000 1.119 265 S HN 0.826 nan 8.310 nan 0.000 0.465 266 S N 1.146 117.043 115.700 0.329 0.000 2.588 266 S HA 0.809 5.279 4.470 -0.000 0.000 0.269 266 S C -1.257 173.482 174.600 0.231 0.000 1.157 266 S CA -1.161 57.214 58.200 0.292 0.000 0.824 266 S CB 1.503 64.892 63.200 0.316 0.000 1.126 266 S HN 0.999 nan 8.310 nan 0.000 0.464 267 R N 0.087 120.718 120.500 0.219 0.000 2.888 267 R HA 0.480 4.819 4.340 -0.000 0.000 0.266 267 R C -0.576 175.859 176.300 0.224 0.000 1.020 267 R CA -0.696 55.519 56.100 0.192 0.000 0.963 267 R CB 0.775 31.176 30.300 0.168 0.000 1.197 267 R HN 0.841 nan 8.270 nan 0.000 0.481 268 D N 0.452 120.959 120.400 0.177 0.000 2.324 268 D HA 0.012 4.652 4.640 -0.000 0.000 0.235 268 D C -0.460 175.967 176.300 0.212 0.000 1.095 268 D CA 0.320 54.436 54.000 0.192 0.000 0.871 268 D CB 0.166 41.034 40.800 0.114 0.000 0.906 268 D HN 0.072 nan 8.370 nan 0.000 0.522 269 K N -0.169 120.314 120.400 0.138 0.000 2.427 269 K HA 0.258 4.578 4.320 -0.000 0.000 0.252 269 K C 0.689 177.020 176.600 -0.448 0.000 0.931 269 K CA -0.769 55.479 56.287 -0.065 0.000 0.793 269 K CB 2.578 35.047 32.500 -0.050 0.000 1.211 269 K HN -0.283 nan 8.250 nan 0.000 0.426 270 K N 0.883 120.776 120.400 -0.845 0.000 2.063 270 K HA -0.159 4.161 4.320 -0.000 0.000 0.208 270 K C -0.161 176.138 176.600 -0.503 0.000 1.048 270 K CA 1.840 57.409 56.287 -1.197 0.000 0.928 270 K CB 0.223 32.278 32.500 -0.742 0.000 0.713 270 K HN 0.534 nan 8.250 nan 0.000 0.442 271 D N -0.080 120.154 120.400 -0.277 0.000 2.368 271 D HA 0.136 4.775 4.640 -0.000 0.000 0.218 271 D C -0.425 175.823 176.300 -0.087 0.000 1.112 271 D CA 0.020 53.936 54.000 -0.139 0.000 0.834 271 D CB 0.511 41.252 40.800 -0.099 0.000 0.953 271 D HN 0.227 nan 8.370 nan 0.000 0.505 272 A N 0.953 123.721 122.820 -0.086 0.000 2.483 272 A HA 0.263 4.583 4.320 -0.000 0.000 0.238 272 A C 0.541 178.134 177.584 0.014 0.000 1.070 272 A CA 0.018 52.044 52.037 -0.017 0.000 0.770 272 A CB 0.380 19.393 19.000 0.022 0.000 1.008 272 A HN -0.045 nan 8.150 nan 0.000 0.497 273 K N 0.418 120.817 120.400 -0.001 0.000 2.177 273 K HA 0.639 4.958 4.320 -0.000 0.000 0.238 273 K C -0.522 176.095 176.600 0.028 0.000 1.015 273 K CA -0.372 55.878 56.287 -0.063 0.000 0.922 273 K CB 0.306 32.710 32.500 -0.160 0.000 1.127 273 K HN 0.680 nan 8.250 nan 0.000 0.469 274 Y N -2.488 117.832 120.300 0.034 0.000 2.598 274 Y HA 0.685 5.235 4.550 -0.000 0.000 0.340 274 Y C -1.001 174.928 175.900 0.048 0.000 1.038 274 Y CA -1.508 56.617 58.100 0.042 0.000 1.100 274 Y CB 1.582 40.055 38.460 0.021 0.000 1.281 274 Y HN 0.488 nan 8.280 nan 0.000 0.488 275 D N 0.947 121.503 120.400 0.260 0.000 2.505 275 D HA 0.212 4.851 4.640 -0.000 0.000 0.250 275 D C -0.190 176.188 176.300 0.130 0.000 1.164 275 D CA -0.369 53.745 54.000 0.190 0.000 0.870 275 D CB 1.203 42.173 40.800 0.283 0.000 1.160 275 D HN 0.670 nan 8.370 nan 0.000 0.549 276 D N 2.294 122.790 120.400 0.159 0.000 2.228 276 D HA -0.158 4.482 4.640 -0.000 0.000 0.203 276 D C 1.545 177.819 176.300 -0.043 0.000 0.988 276 D CA 0.764 54.804 54.000 0.068 0.000 0.864 276 D CB 0.441 41.296 40.800 0.092 0.000 0.928 276 D HN 0.392 nan 8.370 nan 0.000 0.469 277 K N 0.374 120.758 120.400 -0.026 0.000 2.211 277 K HA -0.131 4.189 4.320 -0.000 0.000 0.204 277 K C 2.036 178.438 176.600 -0.331 0.000 1.047 277 K CA 0.147 56.406 56.287 -0.046 0.000 0.935 277 K CB -0.405 32.208 32.500 0.188 0.000 0.728 277 K HN 0.223 nan 8.250 nan 0.000 0.452 278 L N 1.473 122.271 121.223 -0.708 0.000 2.017 278 L HA -0.177 4.163 4.340 -0.000 0.000 0.208 278 L C 1.972 178.608 176.870 -0.389 0.000 1.073 278 L CA 1.554 55.821 54.840 -0.956 0.000 0.745 278 L CB -0.453 41.062 42.059 -0.907 0.000 0.894 278 L HN -0.013 nan 8.230 nan 0.000 0.432 279 I N 0.313 120.733 120.570 -0.250 0.000 2.142 279 I HA -0.259 3.911 4.170 -0.000 0.000 0.240 279 I C 2.767 178.819 176.117 -0.107 0.000 1.078 279 I CA 1.540 62.751 61.300 -0.149 0.000 1.343 279 I CB -2.247 35.681 38.000 -0.120 0.000 1.046 279 I HN 0.369 nan 8.210 nan 0.000 0.405 280 A N 0.714 123.476 122.820 -0.097 0.000 1.892 280 A HA -0.207 4.113 4.320 -0.000 0.000 0.218 280 A C 2.226 179.776 177.584 -0.058 0.000 1.188 280 A CA 1.698 53.696 52.037 -0.064 0.000 0.631 280 A CB -0.532 18.444 19.000 -0.041 0.000 0.822 280 A HN 0.387 nan 8.150 nan 0.000 0.447 281 E N -0.278 119.885 120.200 -0.062 0.000 2.106 281 E HA -0.069 4.281 4.350 -0.000 0.000 0.192 281 E C 2.298 178.882 176.600 -0.026 0.000 0.984 281 E CA 1.183 57.564 56.400 -0.031 0.000 0.806 281 E CB -0.588 29.122 29.700 0.017 0.000 0.750 281 E HN 0.581 nan 8.360 nan 0.000 0.458 282 A N 0.549 123.360 122.820 -0.016 0.000 1.969 282 A HA -0.111 4.209 4.320 -0.000 0.000 0.218 282 A C 2.390 180.033 177.584 0.098 0.000 1.169 282 A CA 1.770 53.866 52.037 0.099 0.000 0.635 282 A CB -0.672 18.374 19.000 0.078 0.000 0.810 282 A HN 0.216 nan 8.150 nan 0.000 0.445 283 T N 0.159 114.717 114.554 0.007 0.000 2.746 283 T HA -0.126 4.223 4.350 -0.000 0.000 0.267 283 T C 1.903 176.574 174.700 -0.047 0.000 1.039 283 T CA 1.698 63.786 62.100 -0.020 0.000 1.142 283 T CB -0.187 68.650 68.868 -0.051 0.000 0.866 283 T HN 0.542 nan 8.240 nan 0.000 0.444 284 K N 0.585 120.946 120.400 -0.066 0.000 2.103 284 K HA -0.052 4.268 4.320 -0.000 0.000 0.207 284 K C 2.295 178.831 176.600 -0.106 0.000 1.048 284 K CA 0.940 57.169 56.287 -0.095 0.000 0.930 284 K CB -0.383 32.066 32.500 -0.086 0.000 0.716 284 K HN 0.163 nan 8.250 nan 0.000 0.444 285 V N 0.858 120.703 119.914 -0.115 0.000 2.358 285 V HA -0.213 3.907 4.120 -0.000 0.000 0.246 285 V C 2.249 178.260 176.094 -0.139 0.000 1.047 285 V CA 1.406 63.573 62.300 -0.222 0.000 1.035 285 V CB -0.310 31.231 31.823 -0.471 0.000 0.658 285 V HN 0.078 nan 8.190 nan 0.000 0.452 286 V N -0.252 119.664 119.914 0.003 0.000 2.261 286 V HA -0.306 3.814 4.120 -0.000 0.000 0.246 286 V C 2.574 178.658 176.094 -0.017 0.000 1.047 286 V CA 2.119 64.454 62.300 0.060 0.000 1.015 286 V CB -0.653 31.220 31.823 0.084 0.000 0.642 286 V HN 0.407 nan 8.190 nan 0.000 0.446 287 M N 0.596 120.161 119.600 -0.058 0.000 2.082 287 M HA -0.234 4.246 4.480 -0.000 0.000 0.258 287 M C 2.267 178.528 176.300 -0.065 0.000 1.069 287 M CA 2.463 57.712 55.300 -0.086 0.000 1.102 287 M CB -1.409 31.081 32.600 -0.182 0.000 1.336 287 M HN 0.580 nan 8.290 nan 0.000 0.404 288 K N 0.784 121.136 120.400 -0.081 0.000 2.057 288 K HA -0.042 4.278 4.320 -0.000 0.000 0.207 288 K C 1.950 178.520 176.600 -0.051 0.000 1.049 288 K CA 1.752 57.997 56.287 -0.070 0.000 0.931 288 K CB -0.403 32.043 32.500 -0.090 0.000 0.714 288 K HN 0.180 nan 8.250 nan 0.000 0.440 289 A N 0.969 123.756 122.820 -0.055 0.000 2.067 289 A HA 0.029 4.349 4.320 -0.000 0.000 0.219 289 A C 2.025 179.604 177.584 -0.008 0.000 1.158 289 A CA 0.992 53.010 52.037 -0.032 0.000 0.661 289 A CB -0.322 18.667 19.000 -0.019 0.000 0.801 289 A HN 0.364 nan 8.150 nan 0.000 0.452 290 L N -1.589 119.631 121.223 -0.005 0.000 2.470 290 L HA 0.123 4.462 4.340 -0.000 0.000 0.219 290 L C 1.187 178.072 176.870 0.026 0.000 1.071 290 L CA -0.090 54.755 54.840 0.008 0.000 0.850 290 L CB -0.175 41.888 42.059 0.008 0.000 1.040 290 L HN 0.380 nan 8.230 nan 0.000 0.475 291 N N 0.000 118.716 118.700 0.027 0.000 1.763 291 N HA 0.000 4.740 4.740 -0.000 0.000 0.220 291 N CA 0.000 53.079 53.050 0.048 0.000 0.885 291 N CB 0.000 38.514 38.487 0.046 0.000 1.341 291 N HN 0.000 nan 8.380 nan 0.000 0.667