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 2xms_1_A DATA FIRST_RESID 24 DATA SEQUENCE AKTHSVETPY GSVTFTVYGT PYPYRPAILT YHDVGLNYKS CFQPLFQFED DATA SEQUENCE MQEIIQNFVR VHVDAPGMEE GAPVFPLGYQ YPSLDQLADM IPCVLQYLNF DATA SEQUENCE STIIGVGVGA GAYILARYAL NHPDTVEGLV LINIDPNAKG WMDWAAHKLT DATA SEQUENCE GLTSSIPEMI LGHLFSQEEL SGNSELIQKY RNIITHAPNL DNIELYWNSY DATA SEQUENCE NNRRDLNFER GGDITLRCPV MLVVGDQAPH EDAVVECNSK LDPTQTSFLK DATA SEQUENCE MADSGGQPQL TQPGKLTEAF KYFLQGMGYM A VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 24 A HA 0.000 nan 4.320 nan 0.000 0.244 24 A C 0.000 177.400 177.584 -0.307 0.000 1.274 24 A CA 0.000 51.713 52.037 -0.539 0.000 0.836 24 A CB 0.000 18.370 19.000 -1.050 0.000 0.831 25 K N 1.113 121.363 120.400 -0.249 0.000 2.413 25 K HA 0.705 5.027 4.320 0.003 0.000 0.257 25 K C -0.624 175.765 176.600 -0.352 0.000 0.946 25 K CA 0.040 56.177 56.287 -0.250 0.000 0.823 25 K CB 1.484 33.903 32.500 -0.135 0.000 1.109 25 K HN 0.673 nan 8.250 nan 0.000 0.427 26 T N 4.453 118.753 114.554 -0.423 0.000 2.806 26 T HA 0.376 4.728 4.350 0.003 0.000 0.290 26 T C -0.554 173.720 174.700 -0.710 0.000 0.966 26 T CA -0.483 61.369 62.100 -0.413 0.000 1.060 26 T CB 0.239 68.965 68.868 -0.237 0.000 0.927 26 T HN 0.425 nan 8.240 nan 0.000 0.485 27 H N 0.536 119.222 119.070 -0.640 0.000 2.894 27 H HA 0.624 5.182 4.556 0.003 0.000 0.368 27 H C -0.586 174.168 175.328 -0.956 0.000 1.181 27 H CA -0.878 54.684 56.048 -0.811 0.000 1.146 27 H CB 2.164 31.300 29.762 -1.043 0.000 1.839 27 H HN 0.616 nan 8.280 nan 0.000 0.557 28 S N 0.862 116.259 115.700 -0.506 0.000 2.570 28 S HA 0.591 5.063 4.470 0.003 0.000 0.286 28 S C -0.169 174.285 174.600 -0.242 0.000 1.099 28 S CA -0.910 57.104 58.200 -0.311 0.000 0.913 28 S CB 2.196 65.309 63.200 -0.144 0.000 1.085 28 S HN 0.547 nan 8.310 nan 0.000 0.480 29 V N -1.444 118.446 119.914 -0.039 0.000 2.876 29 V HA 0.681 4.803 4.120 0.003 0.000 0.312 29 V C -0.766 175.349 176.094 0.035 0.000 1.085 29 V CA -0.936 61.348 62.300 -0.027 0.000 0.945 29 V CB 1.784 33.598 31.823 -0.014 0.000 1.017 29 V HN 0.801 nan 8.190 nan 0.000 0.428 30 E N 2.535 122.758 120.200 0.038 0.000 2.354 30 E HA 0.549 4.901 4.350 0.003 0.000 0.269 30 E C 0.229 176.851 176.600 0.036 0.000 1.036 30 E CA 0.252 56.677 56.400 0.042 0.000 0.876 30 E CB 1.809 31.530 29.700 0.035 0.000 1.009 30 E HN 1.118 nan 8.360 nan 0.000 0.416 31 T N -1.159 113.413 114.554 0.030 0.000 2.864 31 T HA 0.414 4.766 4.350 0.003 0.000 0.289 31 T C -2.101 172.534 174.700 -0.108 0.000 1.082 31 T CA -1.812 60.286 62.100 -0.002 0.000 1.009 31 T CB 1.377 70.291 68.868 0.077 0.000 1.234 31 T HN -0.031 nan 8.240 nan 0.000 0.526 32 P HA -0.007 nan 4.420 nan 0.000 0.220 32 P C -0.021 176.892 177.300 -0.646 0.000 1.144 32 P CA 1.192 63.949 63.100 -0.571 0.000 0.800 32 P CB -0.212 30.924 31.700 -0.941 0.000 0.772 33 Y N -2.097 118.204 120.300 0.003 0.000 2.660 33 Y HA 0.541 5.098 4.550 0.012 0.000 0.254 33 Y C 1.405 177.308 175.900 0.005 0.000 1.176 33 Y CA 0.017 58.103 58.100 -0.024 0.000 1.195 33 Y CB 0.235 38.662 38.460 -0.055 0.000 1.190 33 Y HN -0.063 nan 8.280 nan 0.000 0.535 34 G N 0.008 108.878 108.800 0.116 0.000 2.422 34 G HA2 -0.071 3.891 3.960 0.003 0.000 0.607 34 G HA3 -0.071 3.891 3.960 0.003 0.000 0.607 34 G C -0.991 173.988 174.900 0.132 0.000 1.270 34 G CA -0.630 44.559 45.100 0.149 0.000 0.992 34 G HN 0.166 nan 8.290 nan 0.000 0.499 35 S N -1.461 114.325 115.700 0.143 0.000 2.565 35 S HA 0.630 5.102 4.470 0.003 0.000 0.274 35 S C 0.007 174.684 174.600 0.128 0.000 1.309 35 S CA 0.232 58.499 58.200 0.111 0.000 1.043 35 S CB 1.278 64.528 63.200 0.083 0.000 0.939 35 S HN 1.938 nan 8.310 nan 0.000 0.504 36 V N 4.617 124.604 119.914 0.122 0.000 2.680 36 V HA 0.658 4.780 4.120 0.003 0.000 0.309 36 V C -0.290 175.903 176.094 0.165 0.000 1.052 36 V CA -0.283 62.107 62.300 0.148 0.000 0.908 36 V CB 2.352 34.267 31.823 0.154 0.000 1.001 36 V HN 1.032 nan 8.190 nan 0.000 0.431 37 T N 7.095 121.728 114.554 0.131 0.000 2.895 37 T HA 0.809 5.161 4.350 0.003 0.000 0.283 37 T C -0.976 173.816 174.700 0.153 0.000 1.014 37 T CA -0.062 62.052 62.100 0.022 0.000 1.037 37 T CB 1.056 69.911 68.868 -0.020 0.000 1.006 37 T HN 0.686 nan 8.240 nan 0.000 0.468 38 F N -1.248 118.678 119.950 -0.040 0.000 2.641 38 F HA 0.700 5.227 4.527 0.001 0.000 0.308 38 F C -0.782 174.993 175.800 -0.042 0.000 1.105 38 F CA -1.094 56.868 58.000 -0.064 0.000 0.964 38 F CB 0.895 39.842 39.000 -0.088 0.000 1.294 38 F HN 0.339 nan 8.300 nan 0.000 0.442 39 T N 2.262 116.817 114.554 0.002 0.000 2.792 39 T HA 0.637 4.989 4.350 0.003 0.000 0.280 39 T C -0.830 173.938 174.700 0.113 0.000 0.990 39 T CA -0.689 61.385 62.100 -0.044 0.000 0.960 39 T CB 1.734 70.526 68.868 -0.125 0.000 0.939 39 T HN 0.589 nan 8.240 nan 0.000 0.439 40 V N 4.008 124.000 119.914 0.130 0.000 2.427 40 V HA 0.503 4.625 4.120 0.003 0.000 0.286 40 V C -1.055 175.096 176.094 0.094 0.000 1.034 40 V CA -0.741 61.688 62.300 0.214 0.000 0.893 40 V CB 0.568 32.565 31.823 0.290 0.000 0.982 40 V HN 0.781 nan 8.190 nan 0.000 0.452 41 Y N 1.935 122.315 120.300 0.133 0.000 2.485 41 Y HA 0.779 5.331 4.550 0.003 0.000 0.345 41 Y C 0.763 176.751 175.900 0.146 0.000 0.998 41 Y CA 0.406 58.592 58.100 0.144 0.000 1.059 41 Y CB 2.081 40.646 38.460 0.175 0.000 1.234 41 Y HN 1.010 nan 8.280 nan 0.000 0.461 42 G N 0.812 109.783 108.800 0.286 0.000 2.681 42 G HA2 -0.027 3.935 3.960 0.003 0.000 0.220 42 G HA3 -0.027 3.935 3.960 0.003 0.000 0.220 42 G C -0.592 174.409 174.900 0.168 0.000 1.353 42 G CA -0.336 44.897 45.100 0.222 0.000 0.872 42 G HN 0.992 nan 8.290 nan 0.000 0.557 43 T N 0.552 115.188 114.554 0.138 0.000 2.861 43 T HA 0.701 5.053 4.350 0.003 0.000 0.287 43 T C -2.785 171.954 174.700 0.064 0.000 1.003 43 T CA -0.959 61.199 62.100 0.098 0.000 0.977 43 T CB 1.975 70.884 68.868 0.068 0.000 0.996 43 T HN 0.524 nan 8.240 nan 0.000 0.448 44 P HA 0.131 nan 4.420 nan 0.000 0.264 44 P C -1.560 175.710 177.300 -0.049 0.000 1.193 44 P CA -0.024 63.033 63.100 -0.072 0.000 0.763 44 P CB -0.091 31.554 31.700 -0.092 0.000 0.810 45 Y N 5.487 125.669 120.300 -0.197 0.000 2.326 45 Y HA 0.371 4.923 4.550 0.003 0.000 0.337 45 Y C -2.050 173.723 175.900 -0.212 0.000 1.023 45 Y CA -2.761 55.218 58.100 -0.200 0.000 1.143 45 Y CB 0.872 39.154 38.460 -0.296 0.000 1.183 45 Y HN 0.392 nan 8.280 nan 0.000 0.485 46 P HA -0.062 nan 4.420 nan 0.000 0.260 46 P C -1.344 175.971 177.300 0.024 0.000 1.185 46 P CA 0.939 63.877 63.100 -0.269 0.000 0.763 46 P CB -0.176 31.392 31.700 -0.220 0.000 0.776 47 Y N 0.063 120.398 120.300 0.058 0.000 3.929 47 Y HA -0.266 4.286 4.550 0.004 0.000 0.225 47 Y C 0.701 176.659 175.900 0.096 0.000 1.200 47 Y CA 0.527 58.677 58.100 0.083 0.000 1.791 47 Y CB -2.224 36.293 38.460 0.095 0.000 1.561 47 Y HN 0.426 nan 8.280 nan 0.000 0.657 48 R N 0.595 121.142 120.500 0.079 0.000 2.854 48 R HA 0.542 4.884 4.340 0.003 0.000 0.271 48 R C -2.390 173.874 176.300 -0.060 0.000 0.996 48 R CA -1.969 54.067 56.100 -0.107 0.000 0.961 48 R CB 1.504 31.552 30.300 -0.420 0.000 1.182 48 R HN -0.139 nan 8.270 nan 0.000 0.479 49 P HA 0.087 nan 4.420 nan 0.000 0.272 49 P C -0.951 176.370 177.300 0.035 0.000 1.223 49 P CA -0.256 62.867 63.100 0.039 0.000 0.784 49 P CB 0.774 32.535 31.700 0.102 0.000 0.923 50 A N 3.162 125.940 122.820 -0.070 0.000 2.407 50 A HA 0.312 4.634 4.320 0.003 0.000 0.248 50 A C 0.473 178.060 177.584 0.005 0.000 1.082 50 A CA -0.479 51.507 52.037 -0.085 0.000 0.785 50 A CB -0.481 18.417 19.000 -0.171 0.000 1.020 50 A HN 0.508 nan 8.150 nan 0.000 0.489 51 I N 1.907 122.470 120.570 -0.012 0.000 2.352 51 I HA 0.264 4.436 4.170 0.003 0.000 0.290 51 I C -0.174 175.855 176.117 -0.148 0.000 1.036 51 I CA 0.172 61.430 61.300 -0.070 0.000 1.336 51 I CB 0.756 38.711 38.000 -0.075 0.000 1.407 51 I HN 0.563 nan 8.210 nan 0.000 0.497 52 L N 7.497 128.642 121.223 -0.129 0.000 2.333 52 L HA 0.574 4.916 4.340 0.003 0.000 0.280 52 L C 0.087 176.841 176.870 -0.193 0.000 1.004 52 L CA -0.152 54.578 54.840 -0.183 0.000 0.820 52 L CB 1.788 43.779 42.059 -0.114 0.000 1.247 52 L HN 0.684 nan 8.230 nan 0.000 0.416 53 T N 0.939 115.316 114.554 -0.294 0.000 2.918 53 T HA 0.517 4.869 4.350 0.003 0.000 0.286 53 T C -1.113 173.614 174.700 0.045 0.000 1.026 53 T CA -0.489 61.447 62.100 -0.274 0.000 1.031 53 T CB 1.555 69.939 68.868 -0.806 0.000 1.046 53 T HN 0.463 nan 8.240 nan 0.000 0.479 54 Y N 2.526 122.926 120.300 0.168 0.000 2.354 54 Y HA 0.430 4.981 4.550 0.002 0.000 0.330 54 Y C 0.085 176.254 175.900 0.448 0.000 1.011 54 Y CA -1.025 57.224 58.100 0.249 0.000 1.099 54 Y CB 1.370 39.901 38.460 0.117 0.000 1.179 54 Y HN 1.094 nan 8.280 nan 0.000 0.442 55 H N 0.765 120.203 119.070 0.613 0.000 2.505 55 H HA 0.457 5.015 4.556 0.003 0.000 0.358 55 H C -0.575 175.006 175.328 0.422 0.000 1.304 55 H CA -0.800 55.498 56.048 0.417 0.000 1.393 55 H CB 0.676 30.589 29.762 0.252 0.000 1.591 55 H HN 0.449 nan 8.280 nan 0.000 0.595 56 D N -0.356 120.260 120.400 0.360 0.000 2.383 56 D HA 0.124 4.766 4.640 0.003 0.000 0.248 56 D C -0.184 176.325 176.300 0.348 0.000 1.170 56 D CA -0.620 53.527 54.000 0.245 0.000 0.977 56 D CB 1.212 42.042 40.800 0.051 0.000 1.120 56 D HN 0.384 nan 8.370 nan 0.000 0.481 57 V N 1.323 121.224 119.914 -0.021 0.000 2.617 57 V HA 0.350 4.472 4.120 0.003 0.000 0.304 57 V C 1.625 177.766 176.094 0.078 0.000 1.040 57 V CA 1.314 63.530 62.300 -0.140 0.000 1.149 57 V CB 0.442 32.061 31.823 -0.339 0.000 0.914 57 V HN 0.927 nan 8.190 nan 0.000 0.487 58 G N 3.624 112.523 108.800 0.164 0.000 2.213 58 G HA2 -0.187 3.775 3.960 0.003 0.000 0.236 58 G HA3 -0.187 3.775 3.960 0.003 0.000 0.236 58 G C -0.060 174.900 174.900 0.100 0.000 0.991 58 G CA 0.177 45.329 45.100 0.087 0.000 0.629 58 G HN 0.533 nan 8.290 nan 0.000 0.517 59 L N 0.205 121.518 121.223 0.149 0.000 2.267 59 L HA 0.738 5.080 4.340 0.003 0.000 0.264 59 L C 0.358 177.051 176.870 -0.295 0.000 1.021 59 L CA -0.831 54.015 54.840 0.010 0.000 0.861 59 L CB 1.496 43.589 42.059 0.057 0.000 1.443 59 L HN 0.421 nan 8.230 nan 0.000 0.475 60 N N -2.061 116.376 118.700 -0.440 0.000 3.038 60 N HA 0.143 4.885 4.740 0.003 0.000 0.307 60 N C 0.221 175.496 175.510 -0.392 0.000 1.441 60 N CA -0.756 51.852 53.050 -0.736 0.000 0.772 60 N CB 0.073 38.344 38.487 -0.359 0.000 1.651 60 N HN 0.613 nan 8.380 nan 0.000 0.593 61 Y N -1.226 118.989 120.300 -0.142 0.000 2.333 61 Y HA 0.106 4.658 4.550 0.004 0.000 0.290 61 Y C 1.808 177.741 175.900 0.054 0.000 1.144 61 Y CA 1.362 59.550 58.100 0.148 0.000 1.228 61 Y CB -0.286 38.289 38.460 0.192 0.000 0.985 61 Y HN 0.511 nan 8.280 nan 0.000 0.542 62 K N 1.147 121.180 120.400 -0.612 0.000 2.021 62 K HA -0.076 4.246 4.320 0.003 0.000 0.205 62 K C 2.446 178.937 176.600 -0.182 0.000 1.047 62 K CA 1.619 57.609 56.287 -0.494 0.000 0.943 62 K CB -0.485 31.662 32.500 -0.589 0.000 0.725 62 K HN 0.469 nan 8.250 nan 0.000 0.439 63 S N -0.713 114.889 115.700 -0.164 0.000 2.447 63 S HA -0.150 4.322 4.470 0.003 0.000 0.233 63 S C 2.339 176.986 174.600 0.078 0.000 1.006 63 S CA 1.022 59.207 58.200 -0.026 0.000 0.957 63 S CB -0.755 62.391 63.200 -0.091 0.000 0.773 63 S HN 0.445 nan 8.310 nan 0.000 0.507 64 C N -0.167 119.082 119.300 -0.085 0.000 2.519 64 C HA 0.410 4.872 4.460 0.003 0.000 0.281 64 C C 1.528 176.261 174.990 -0.429 0.000 1.331 64 C CA 0.075 58.908 59.018 -0.308 0.000 1.725 64 C CB -1.103 26.351 27.740 -0.476 0.000 2.079 64 C HN 0.589 nan 8.230 nan 0.000 0.496 65 F N 0.030 120.048 119.950 0.113 0.000 2.728 65 F HA 0.270 4.799 4.527 0.003 0.000 0.314 65 F C 2.097 177.998 175.800 0.169 0.000 1.094 65 F CA 0.062 58.169 58.000 0.178 0.000 1.217 65 F CB -0.650 38.441 39.000 0.152 0.000 1.056 65 F HN 0.229 nan 8.300 nan 0.000 0.577 66 Q N 1.429 121.345 119.800 0.192 0.000 2.050 66 Q HA -0.125 4.217 4.340 0.003 0.000 0.202 66 Q C -0.821 175.283 176.000 0.173 0.000 0.980 66 Q CA 1.848 57.732 55.803 0.135 0.000 0.840 66 Q CB -0.871 27.890 28.738 0.039 0.000 0.898 66 Q HN 0.175 nan 8.270 nan 0.000 0.424 67 P HA -0.160 nan 4.420 nan 0.000 0.218 67 P C 1.191 178.594 177.300 0.172 0.000 1.148 67 P CA 0.915 64.107 63.100 0.153 0.000 0.822 67 P CB -0.047 31.719 31.700 0.111 0.000 0.784 68 L N -1.871 119.452 121.223 0.168 0.000 2.049 68 L HA 0.030 4.372 4.340 0.003 0.000 0.203 68 L C 2.024 178.914 176.870 0.034 0.000 1.074 68 L CA 1.829 56.706 54.840 0.063 0.000 0.749 68 L CB -1.329 40.756 42.059 0.043 0.000 0.907 68 L HN -0.182 nan 8.230 nan 0.000 0.439 69 F N -0.274 119.727 119.950 0.085 0.000 2.502 69 F HA -0.044 4.486 4.527 0.004 0.000 0.298 69 F C 2.312 178.146 175.800 0.056 0.000 1.111 69 F CA 0.958 58.983 58.000 0.043 0.000 1.445 69 F CB -0.279 38.711 39.000 -0.017 0.000 1.081 69 F HN 0.267 nan 8.300 nan 0.000 0.558 70 Q N -1.135 118.793 119.800 0.213 0.000 2.319 70 Q HA 0.038 4.380 4.340 0.003 0.000 0.202 70 Q C 0.176 176.261 176.000 0.141 0.000 0.896 70 Q CA -0.321 55.572 55.803 0.149 0.000 0.942 70 Q CB 0.133 28.942 28.738 0.118 0.000 1.083 70 Q HN 0.238 nan 8.270 nan 0.000 0.510 71 F N 3.080 123.044 119.950 0.024 0.000 2.607 71 F HA -0.112 4.417 4.527 0.003 0.000 0.374 71 F C 1.508 177.315 175.800 0.010 0.000 1.104 71 F CA 0.207 58.211 58.000 0.006 0.000 1.296 71 F CB 0.759 39.746 39.000 -0.021 0.000 1.085 71 F HN 0.115 nan 8.300 nan 0.000 0.584 72 E N 1.497 121.344 120.200 -0.588 0.000 2.058 72 E HA -0.268 4.084 4.350 0.003 0.000 0.194 72 E C 1.184 177.705 176.600 -0.131 0.000 0.997 72 E CA 1.867 58.075 56.400 -0.320 0.000 0.801 72 E CB -0.379 29.091 29.700 -0.383 0.000 0.746 72 E HN 0.635 nan 8.360 nan 0.000 0.450 73 D N 0.459 120.806 120.400 -0.088 0.000 2.149 73 D HA -0.163 4.479 4.640 0.003 0.000 0.198 73 D C 1.896 178.289 176.300 0.155 0.000 0.990 73 D CA 1.304 55.378 54.000 0.123 0.000 0.839 73 D CB -0.269 40.698 40.800 0.279 0.000 0.948 73 D HN 0.205 nan 8.370 nan 0.000 0.460 74 M N 0.852 120.580 119.600 0.214 0.000 2.132 74 M HA -0.122 4.360 4.480 0.003 0.000 0.263 74 M C 1.865 178.224 176.300 0.099 0.000 1.065 74 M CA 1.415 56.781 55.300 0.110 0.000 1.122 74 M CB -0.338 32.274 32.600 0.020 0.000 1.365 74 M HN -0.135 nan 8.290 nan 0.000 0.411 75 Q N -0.137 119.722 119.800 0.099 0.000 2.152 75 Q HA -0.271 4.071 4.340 0.003 0.000 0.206 75 Q C 2.018 178.084 176.000 0.111 0.000 0.985 75 Q CA 2.067 57.935 55.803 0.107 0.000 0.863 75 Q CB -0.625 28.160 28.738 0.079 0.000 0.904 75 Q HN 0.769 nan 8.270 nan 0.000 0.422 76 E N 0.565 120.819 120.200 0.090 0.000 2.204 76 E HA -0.141 4.211 4.350 0.003 0.000 0.194 76 E C 1.865 178.532 176.600 0.112 0.000 0.989 76 E CA 0.434 56.886 56.400 0.087 0.000 0.824 76 E CB 0.037 29.774 29.700 0.062 0.000 0.756 76 E HN 0.364 nan 8.360 nan 0.000 0.477 77 I N 1.738 122.391 120.570 0.139 0.000 2.296 77 I HA -0.168 4.004 4.170 0.003 0.000 0.242 77 I C 2.634 178.929 176.117 0.297 0.000 1.087 77 I CA 0.749 62.164 61.300 0.192 0.000 1.393 77 I CB -0.286 37.834 38.000 0.199 0.000 1.093 77 I HN 0.231 nan 8.210 nan 0.000 0.421 78 I N -1.033 119.706 120.570 0.282 0.000 3.001 78 I HA -0.192 3.980 4.170 0.003 0.000 0.268 78 I C 1.993 178.299 176.117 0.314 0.000 1.267 78 I CA 1.074 62.592 61.300 0.364 0.000 1.472 78 I CB -0.649 37.530 38.000 0.299 0.000 1.089 78 I HN 0.333 nan 8.210 nan 0.000 0.468 79 Q N 1.639 121.571 119.800 0.221 0.000 2.268 79 Q HA -0.154 4.188 4.340 0.003 0.000 0.210 79 Q C 0.847 176.942 176.000 0.158 0.000 0.988 79 Q CA 1.518 57.424 55.803 0.173 0.000 0.883 79 Q CB -0.233 28.583 28.738 0.130 0.000 0.911 79 Q HN 0.632 nan 8.270 nan 0.000 0.430 80 N N -0.750 118.016 118.700 0.110 0.000 2.279 80 N HA 0.171 4.913 4.740 0.003 0.000 0.226 80 N C -1.154 174.055 175.510 -0.501 0.000 1.126 80 N CA 0.284 53.254 53.050 -0.134 0.000 0.846 80 N CB 0.558 38.816 38.487 -0.383 0.000 1.050 80 N HN 0.015 nan 8.380 nan 0.000 0.502 81 F N -0.954 119.008 119.950 0.020 0.000 2.613 81 F HA 0.322 4.851 4.527 0.003 0.000 0.310 81 F C 0.067 175.887 175.800 0.034 0.000 1.085 81 F CA -1.039 56.953 58.000 -0.013 0.000 0.945 81 F CB 1.432 40.426 39.000 -0.009 0.000 1.298 81 F HN -0.359 nan 8.300 nan 0.000 0.455 82 V N 2.847 122.853 119.914 0.154 0.000 2.686 82 V HA 0.677 4.799 4.120 0.003 0.000 0.295 82 V C -0.843 175.317 176.094 0.111 0.000 1.057 82 V CA -0.329 62.034 62.300 0.106 0.000 1.012 82 V CB 1.384 33.184 31.823 -0.039 0.000 1.006 82 V HN 0.740 nan 8.190 nan 0.000 0.477 83 R N 3.855 124.431 120.500 0.127 0.000 2.621 83 R HA 0.717 5.059 4.340 0.003 0.000 0.292 83 R C -1.539 174.708 176.300 -0.089 0.000 0.969 83 R CA -0.473 55.595 56.100 -0.054 0.000 0.887 83 R CB 2.275 32.500 30.300 -0.125 0.000 1.180 83 R HN 0.501 nan 8.270 nan 0.000 0.450 84 V N 3.802 123.562 119.914 -0.258 0.000 2.376 84 V HA 0.317 4.439 4.120 0.003 0.000 0.287 84 V C -0.605 175.248 176.094 -0.402 0.000 1.015 84 V CA -0.836 61.379 62.300 -0.141 0.000 0.834 84 V CB 1.192 33.008 31.823 -0.012 0.000 1.001 84 V HN 0.705 nan 8.190 nan 0.000 0.428 85 H N 3.640 122.590 119.070 -0.201 0.000 2.641 85 H HA 0.413 4.971 4.556 0.003 0.000 0.295 85 H C -0.365 174.821 175.328 -0.237 0.000 1.070 85 H CA -0.325 55.497 56.048 -0.377 0.000 1.257 85 H CB 1.918 31.191 29.762 -0.814 0.000 1.393 85 H HN 0.396 nan 8.280 nan 0.000 0.464 86 V N 4.175 124.058 119.914 -0.051 0.000 2.546 86 V HA 0.015 4.137 4.120 0.003 0.000 0.284 86 V C 0.610 176.691 176.094 -0.021 0.000 1.050 86 V CA -0.412 61.838 62.300 -0.083 0.000 0.981 86 V CB 1.279 32.917 31.823 -0.308 0.000 0.990 86 V HN 0.655 nan 8.190 nan 0.000 0.474 87 D N 3.431 123.885 120.400 0.091 0.000 2.280 87 D HA 0.511 5.153 4.640 0.003 0.000 0.236 87 D C 0.328 176.680 176.300 0.085 0.000 1.082 87 D CA 0.019 54.156 54.000 0.228 0.000 0.834 87 D CB 1.927 42.866 40.800 0.231 0.000 1.100 87 D HN 0.752 nan 8.370 nan 0.000 0.486 88 A N 4.160 127.035 122.820 0.093 0.000 2.555 88 A HA 0.213 4.535 4.320 0.003 0.000 0.233 88 A C -2.119 175.561 177.584 0.160 0.000 1.060 88 A CA -0.629 51.400 52.037 -0.014 0.000 0.759 88 A CB -0.351 18.433 19.000 -0.360 0.000 0.995 88 A HN 0.322 nan 8.150 nan 0.000 0.506 89 P HA 0.204 nan 4.420 nan 0.000 0.264 89 P C 1.075 178.708 177.300 0.556 0.000 1.183 89 P CA 1.977 65.274 63.100 0.328 0.000 0.763 89 P CB 0.486 32.325 31.700 0.232 0.000 0.807 90 G N 2.752 111.769 108.800 0.362 0.000 2.199 90 G HA2 -0.288 3.674 3.960 0.003 0.000 0.254 90 G HA3 -0.288 3.674 3.960 0.003 0.000 0.254 90 G C 0.735 175.700 174.900 0.108 0.000 0.982 90 G CA 0.185 45.380 45.100 0.157 0.000 0.632 90 G HN 0.432 nan 8.290 nan 0.000 0.529 91 M N 1.248 120.939 119.600 0.153 0.000 2.414 91 M HA 0.229 4.711 4.480 0.003 0.000 0.251 91 M C 1.228 177.558 176.300 0.049 0.000 1.116 91 M CA 0.397 55.762 55.300 0.107 0.000 1.056 91 M CB -0.530 32.174 32.600 0.173 0.000 1.388 91 M HN 0.597 nan 8.290 nan 0.000 0.487 92 E N 2.013 122.248 120.200 0.058 0.000 2.422 92 E HA -0.027 4.325 4.350 0.003 0.000 0.260 92 E C -0.522 176.075 176.600 -0.005 0.000 1.108 92 E CA 0.009 56.434 56.400 0.041 0.000 0.943 92 E CB 0.913 30.633 29.700 0.033 0.000 0.961 92 E HN 0.305 nan 8.360 nan 0.000 0.443 93 E N 0.337 120.534 120.200 -0.005 0.000 2.480 93 E HA 0.142 4.494 4.350 0.003 0.000 0.258 93 E C 0.600 177.175 176.600 -0.043 0.000 0.984 93 E CA 1.032 57.414 56.400 -0.030 0.000 0.930 93 E CB -0.316 29.370 29.700 -0.025 0.000 0.936 93 E HN 0.772 nan 8.360 nan 0.000 0.466 94 G N 2.823 111.592 108.800 -0.052 0.000 2.143 94 G HA2 -0.320 3.642 3.960 0.003 0.000 0.248 94 G HA3 -0.320 3.642 3.960 0.003 0.000 0.248 94 G C 0.288 175.141 174.900 -0.079 0.000 0.991 94 G CA 0.005 45.069 45.100 -0.060 0.000 0.689 94 G HN 0.852 nan 8.290 nan 0.000 0.522 95 A N 0.928 123.695 122.820 -0.089 0.000 2.540 95 A HA 0.546 4.868 4.320 0.003 0.000 0.239 95 A C -0.416 177.059 177.584 -0.181 0.000 1.061 95 A CA 0.104 52.055 52.037 -0.144 0.000 0.758 95 A CB 0.134 19.048 19.000 -0.144 0.000 0.991 95 A HN 0.425 nan 8.150 nan 0.000 0.502 96 P HA 0.224 nan 4.420 nan 0.000 0.272 96 P C -0.538 176.562 177.300 -0.333 0.000 1.230 96 P CA -0.315 62.643 63.100 -0.237 0.000 0.788 96 P CB 0.541 32.104 31.700 -0.229 0.000 0.949 97 V N 3.044 122.835 119.914 -0.206 0.000 2.439 97 V HA 0.033 4.155 4.120 0.003 0.000 0.271 97 V C 0.708 176.710 176.094 -0.152 0.000 1.040 97 V CA -0.052 62.155 62.300 -0.154 0.000 1.002 97 V CB -1.272 30.524 31.823 -0.046 0.000 1.000 97 V HN 0.317 nan 8.190 nan 0.000 0.477 98 F N 7.242 127.140 119.950 -0.086 0.000 2.628 98 F HA 0.177 4.705 4.527 0.002 0.000 0.362 98 F C -1.074 174.692 175.800 -0.056 0.000 1.148 98 F CA -1.520 56.362 58.000 -0.196 0.000 1.352 98 F CB -0.289 38.509 39.000 -0.336 0.000 1.081 98 F HN 0.365 nan 8.300 nan 0.000 0.605 99 P HA 0.009 nan 4.420 nan 0.000 0.269 99 P C -0.195 177.233 177.300 0.213 0.000 1.209 99 P CA -0.331 62.875 63.100 0.176 0.000 0.776 99 P CB 0.690 32.501 31.700 0.184 0.000 0.876 100 L N 1.955 123.269 121.223 0.153 0.000 2.615 100 L HA 0.017 4.359 4.340 0.003 0.000 0.284 100 L C 1.554 178.514 176.870 0.150 0.000 1.237 100 L CA 1.558 56.481 54.840 0.139 0.000 0.905 100 L CB -0.666 41.451 42.059 0.096 0.000 1.149 100 L HN 0.906 nan 8.230 nan 0.000 0.499 101 G N 2.614 111.503 108.800 0.147 0.000 2.159 101 G HA2 -0.365 3.597 3.960 0.003 0.000 0.256 101 G HA3 -0.365 3.597 3.960 0.003 0.000 0.256 101 G C 0.007 174.994 174.900 0.146 0.000 0.977 101 G CA 0.187 45.359 45.100 0.121 0.000 0.652 101 G HN 0.687 nan 8.290 nan 0.000 0.531 102 Y N 1.859 122.203 120.300 0.074 0.000 2.712 102 Y HA 0.327 4.878 4.550 0.002 0.000 0.333 102 Y C 1.024 176.938 175.900 0.023 0.000 1.225 102 Y CA 0.632 58.761 58.100 0.048 0.000 1.499 102 Y CB 0.550 39.043 38.460 0.055 0.000 1.288 102 Y HN 0.350 nan 8.280 nan 0.000 0.575 103 Q N 6.810 126.216 119.800 -0.656 0.000 2.566 103 Q HA 0.034 4.376 4.340 0.003 0.000 0.221 103 Q C -1.167 174.476 176.000 -0.594 0.000 1.195 103 Q CA -0.413 55.117 55.803 -0.455 0.000 0.967 103 Q CB 0.250 28.793 28.738 -0.326 0.000 1.337 103 Q HN 0.664 nan 8.270 nan 0.000 0.553 104 Y N 3.536 123.635 120.300 -0.335 0.000 2.497 104 Y HA 0.059 4.613 4.550 0.006 0.000 0.334 104 Y C -1.913 173.922 175.900 -0.109 0.000 1.199 104 Y CA -1.514 56.498 58.100 -0.147 0.000 1.425 104 Y CB 0.493 38.971 38.460 0.029 0.000 1.291 104 Y HN 0.432 nan 8.280 nan 0.000 0.562 105 P HA 0.002 nan 4.420 nan 0.000 0.265 105 P C -0.857 176.377 177.300 -0.110 0.000 1.187 105 P CA 0.054 62.960 63.100 -0.323 0.000 0.766 105 P CB 0.455 31.909 31.700 -0.410 0.000 0.820 106 S N 2.568 118.199 115.700 -0.116 0.000 2.606 106 S HA 0.116 4.588 4.470 0.003 0.000 0.257 106 S C 1.393 175.970 174.600 -0.038 0.000 1.327 106 S CA -0.522 57.651 58.200 -0.046 0.000 0.984 106 S CB 0.018 63.169 63.200 -0.080 0.000 0.941 106 S HN 0.323 nan 8.310 nan 0.000 0.576 107 L N 0.192 121.412 121.223 -0.005 0.000 2.131 107 L HA -0.108 4.234 4.340 0.003 0.000 0.210 107 L C 1.974 178.872 176.870 0.046 0.000 1.092 107 L CA 1.417 56.281 54.840 0.039 0.000 0.759 107 L CB -0.873 41.167 42.059 -0.032 0.000 0.903 107 L HN 0.655 nan 8.230 nan 0.000 0.435 108 D N -0.165 120.248 120.400 0.021 0.000 2.144 108 D HA -0.170 4.472 4.640 0.003 0.000 0.200 108 D C 2.325 178.556 176.300 -0.114 0.000 0.978 108 D CA 1.022 55.025 54.000 0.005 0.000 0.833 108 D CB -0.029 40.769 40.800 -0.004 0.000 0.961 108 D HN 0.354 nan 8.370 nan 0.000 0.470 109 Q N -0.191 119.441 119.800 -0.281 0.000 2.123 109 Q HA 0.001 4.343 4.340 0.003 0.000 0.199 109 Q C 2.401 178.169 176.000 -0.386 0.000 0.966 109 Q CA 0.534 55.937 55.803 -0.666 0.000 0.845 109 Q CB 0.012 28.108 28.738 -1.070 0.000 0.907 109 Q HN 0.298 nan 8.270 nan 0.000 0.439 110 L N 0.223 121.328 121.223 -0.196 0.000 2.042 110 L HA -0.225 4.117 4.340 0.003 0.000 0.210 110 L C 2.528 179.381 176.870 -0.027 0.000 1.076 110 L CA 1.097 55.894 54.840 -0.072 0.000 0.749 110 L CB -0.710 41.318 42.059 -0.052 0.000 0.893 110 L HN 0.232 nan 8.230 nan 0.000 0.432 111 A N -0.703 122.105 122.820 -0.021 0.000 1.940 111 A HA -0.251 4.071 4.320 0.003 0.000 0.219 111 A C 1.999 179.691 177.584 0.179 0.000 1.176 111 A CA 1.905 53.989 52.037 0.078 0.000 0.631 111 A CB -0.512 18.562 19.000 0.123 0.000 0.814 111 A HN 0.375 nan 8.150 nan 0.000 0.446 112 D N -0.916 119.562 120.400 0.130 0.000 2.371 112 D HA 0.013 4.655 4.640 0.003 0.000 0.221 112 D C 1.621 178.057 176.300 0.226 0.000 0.986 112 D CA 0.636 54.764 54.000 0.213 0.000 0.899 112 D CB -0.026 40.910 40.800 0.228 0.000 0.902 112 D HN 0.512 nan 8.370 nan 0.000 0.530 113 M N -0.436 119.264 119.600 0.166 0.000 2.506 113 M HA 0.048 4.530 4.480 0.003 0.000 0.260 113 M C 1.954 178.276 176.300 0.037 0.000 1.104 113 M CA 0.348 55.732 55.300 0.140 0.000 1.112 113 M CB 0.371 33.057 32.600 0.144 0.000 1.401 113 M HN -0.023 nan 8.290 nan 0.000 0.473 114 I N 0.296 120.864 120.570 -0.003 0.000 2.353 114 I HA -0.139 4.033 4.170 0.003 0.000 0.248 114 I C -0.697 175.325 176.117 -0.159 0.000 1.119 114 I CA 0.979 62.168 61.300 -0.186 0.000 1.417 114 I CB -1.594 36.106 38.000 -0.501 0.000 1.078 114 I HN 0.127 nan 8.210 nan 0.000 0.421 115 P HA -0.144 nan 4.420 nan 0.000 0.216 115 P C 1.707 178.985 177.300 -0.036 0.000 1.153 115 P CA 1.500 64.579 63.100 -0.035 0.000 0.858 115 P CB -0.193 31.467 31.700 -0.067 0.000 0.789 116 C N -1.386 117.902 119.300 -0.020 0.000 2.413 116 C HA -0.077 4.385 4.460 0.003 0.000 0.276 116 C C 2.770 177.722 174.990 -0.063 0.000 1.248 116 C CA 0.542 59.554 59.018 -0.010 0.000 1.742 116 C CB -1.687 26.063 27.740 0.017 0.000 2.017 116 C HN 0.112 nan 8.230 nan 0.000 0.481 117 V N 1.204 121.000 119.914 -0.197 0.000 2.295 117 V HA -0.216 3.906 4.120 0.003 0.000 0.246 117 V C 2.415 178.298 176.094 -0.353 0.000 1.049 117 V CA 1.943 63.955 62.300 -0.479 0.000 1.024 117 V CB -0.648 30.730 31.823 -0.743 0.000 0.648 117 V HN 0.552 nan 8.190 nan 0.000 0.447 118 L N -0.829 120.256 121.223 -0.230 0.000 2.056 118 L HA -0.214 4.128 4.340 0.003 0.000 0.207 118 L C 2.650 179.465 176.870 -0.092 0.000 1.078 118 L CA 1.518 56.275 54.840 -0.138 0.000 0.749 118 L CB -0.601 41.435 42.059 -0.038 0.000 0.901 118 L HN 0.324 nan 8.230 nan 0.000 0.433 119 Q N -0.895 118.879 119.800 -0.043 0.000 2.050 119 Q HA -0.268 4.074 4.340 0.003 0.000 0.202 119 Q C 2.098 178.083 176.000 -0.025 0.000 0.980 119 Q CA 2.097 57.891 55.803 -0.015 0.000 0.840 119 Q CB -0.346 28.399 28.738 0.012 0.000 0.898 119 Q HN 0.437 nan 8.270 nan 0.000 0.424 120 Y N 0.520 120.743 120.300 -0.128 0.000 2.165 120 Y HA -0.214 4.336 4.550 -0.000 0.000 0.286 120 Y C 1.459 177.225 175.900 -0.223 0.000 1.155 120 Y CA 1.483 59.510 58.100 -0.122 0.000 1.164 120 Y CB 0.018 38.452 38.460 -0.044 0.000 0.978 120 Y HN 0.053 nan 8.280 nan 0.000 0.513 121 L N 0.257 121.351 121.223 -0.215 0.000 2.492 121 L HA 0.000 4.342 4.340 0.003 0.000 0.223 121 L C 0.247 176.766 176.870 -0.584 0.000 1.132 121 L CA 0.852 55.326 54.840 -0.610 0.000 0.850 121 L CB -0.583 40.806 42.059 -1.118 0.000 0.966 121 L HN 0.302 nan 8.230 nan 0.000 0.454 122 N N -0.901 117.631 118.700 -0.280 0.000 2.735 122 N HA -0.209 4.533 4.740 0.003 0.000 0.248 122 N C -0.822 174.784 175.510 0.159 0.000 1.083 122 N CA 0.047 53.056 53.050 -0.068 0.000 0.703 122 N CB -0.972 37.484 38.487 -0.051 0.000 1.005 122 N HN 0.074 nan 8.380 nan 0.000 0.550 123 F N 0.320 120.258 119.950 -0.020 0.000 2.420 123 F HA 0.338 4.868 4.527 0.006 0.000 0.342 123 F C 1.763 177.569 175.800 0.011 0.000 1.113 123 F CA -1.601 56.395 58.000 -0.008 0.000 1.059 123 F CB 1.512 40.504 39.000 -0.014 0.000 1.128 123 F HN 0.050 nan 8.300 nan 0.000 0.475 124 S N -0.091 115.737 115.700 0.212 0.000 2.492 124 S HA 0.121 4.593 4.470 0.003 0.000 0.218 124 S C 0.579 175.269 174.600 0.149 0.000 1.016 124 S CA 0.560 58.850 58.200 0.150 0.000 0.916 124 S CB -0.209 63.062 63.200 0.119 0.000 0.791 124 S HN 0.691 nan 8.310 nan 0.000 0.513 125 T N 0.245 114.883 114.554 0.138 0.000 2.896 125 T HA 0.760 5.112 4.350 0.003 0.000 0.297 125 T C -0.692 174.080 174.700 0.120 0.000 1.108 125 T CA -0.962 61.222 62.100 0.141 0.000 1.004 125 T CB 1.713 70.664 68.868 0.138 0.000 1.159 125 T HN 0.650 nan 8.240 nan 0.000 0.499 126 I N -1.241 119.412 120.570 0.139 0.000 3.074 126 I HA 0.762 4.934 4.170 0.003 0.000 0.310 126 I C -1.527 174.670 176.117 0.133 0.000 1.153 126 I CA -1.950 59.416 61.300 0.109 0.000 0.993 126 I CB 2.176 40.224 38.000 0.080 0.000 1.237 126 I HN 0.667 nan 8.210 nan 0.000 0.443 127 I N 2.799 123.437 120.570 0.113 0.000 2.355 127 I HA 0.496 4.668 4.170 0.003 0.000 0.288 127 I C 0.535 176.724 176.117 0.119 0.000 0.999 127 I CA -0.397 61.000 61.300 0.161 0.000 1.163 127 I CB 1.660 39.773 38.000 0.189 0.000 1.316 127 I HN 0.811 nan 8.210 nan 0.000 0.454 128 G N 5.689 114.570 108.800 0.135 0.000 2.372 128 G HA2 0.542 4.504 3.960 0.003 0.000 0.283 128 G HA3 0.542 4.504 3.960 0.003 0.000 0.283 128 G C -0.708 174.238 174.900 0.077 0.000 1.177 128 G CA -0.249 44.903 45.100 0.087 0.000 0.842 128 G HN 0.354 nan 8.290 nan 0.000 0.503 129 V N 1.837 121.764 119.914 0.021 0.000 2.407 129 V HA 0.770 4.892 4.120 0.003 0.000 0.291 129 V C 0.591 176.763 176.094 0.130 0.000 1.018 129 V CA -0.392 61.918 62.300 0.017 0.000 0.842 129 V CB 1.259 33.022 31.823 -0.100 0.000 0.996 129 V HN 1.013 nan 8.190 nan 0.000 0.426 130 G N 2.968 111.902 108.800 0.223 0.000 2.519 130 G HA2 0.696 4.658 3.960 0.003 0.000 0.307 130 G HA3 0.696 4.658 3.960 0.003 0.000 0.307 130 G C -1.452 173.641 174.900 0.321 0.000 1.266 130 G CA -0.655 44.654 45.100 0.349 0.000 0.970 130 G HN 0.501 nan 8.290 nan 0.000 0.481 131 V N 1.669 121.776 119.914 0.322 0.000 2.409 131 V HA 0.757 4.879 4.120 0.003 0.000 0.291 131 V C 1.164 177.304 176.094 0.077 0.000 1.020 131 V CA 0.743 63.120 62.300 0.129 0.000 0.848 131 V CB 0.357 32.175 31.823 -0.009 0.000 0.990 131 V HN 1.831 nan 8.190 nan 0.000 0.430 132 G N 4.909 113.707 108.800 -0.004 0.000 2.565 132 G HA2 -0.211 3.751 3.960 0.003 0.000 0.295 132 G HA3 -0.211 3.751 3.960 0.003 0.000 0.295 132 G C 1.210 176.133 174.900 0.037 0.000 1.165 132 G CA 0.573 45.618 45.100 -0.092 0.000 0.977 132 G HN 1.519 nan 8.290 nan 0.000 0.546 133 A N -0.053 122.741 122.820 -0.043 0.000 1.940 133 A HA 0.204 4.526 4.320 0.003 0.000 0.219 133 A C 2.961 180.679 177.584 0.224 0.000 1.176 133 A CA 2.920 55.026 52.037 0.115 0.000 0.631 133 A CB -1.190 17.748 19.000 -0.102 0.000 0.814 133 A HN 2.188 nan 8.150 nan 0.000 0.446 134 G N -0.772 108.178 108.800 0.250 0.000 2.422 134 G HA2 0.046 4.008 3.960 0.003 0.000 0.218 134 G HA3 0.046 4.008 3.960 0.003 0.000 0.218 134 G C 1.667 176.687 174.900 0.200 0.000 1.140 134 G CA 1.277 46.540 45.100 0.272 0.000 0.775 134 G HN 0.785 nan 8.290 nan 0.000 0.545 135 A N -0.038 122.905 122.820 0.204 0.000 1.930 135 A HA 0.012 4.334 4.320 0.003 0.000 0.217 135 A C 2.155 179.839 177.584 0.167 0.000 1.175 135 A CA 1.572 53.712 52.037 0.171 0.000 0.627 135 A CB -0.616 18.468 19.000 0.141 0.000 0.815 135 A HN 0.445 nan 8.150 nan 0.000 0.443 136 Y N 0.610 120.960 120.300 0.083 0.000 2.114 136 Y HA -0.206 4.346 4.550 0.002 0.000 0.284 136 Y C 2.004 177.923 175.900 0.031 0.000 1.143 136 Y CA 1.849 59.988 58.100 0.064 0.000 1.135 136 Y CB -0.332 38.172 38.460 0.073 0.000 0.980 136 Y HN 0.264 nan 8.280 nan 0.000 0.499 137 I N -0.173 120.537 120.570 0.232 0.000 2.151 137 I HA -0.377 3.795 4.170 0.003 0.000 0.243 137 I C 2.353 178.478 176.117 0.014 0.000 1.080 137 I CA 1.619 62.943 61.300 0.041 0.000 1.339 137 I CB -0.505 37.301 38.000 -0.322 0.000 1.039 137 I HN 0.275 nan 8.210 nan 0.000 0.409 138 L N 0.167 121.412 121.223 0.038 0.000 2.093 138 L HA -0.160 4.182 4.340 0.003 0.000 0.208 138 L C 2.829 179.791 176.870 0.155 0.000 1.085 138 L CA 1.094 56.005 54.840 0.119 0.000 0.755 138 L CB -0.690 41.444 42.059 0.125 0.000 0.904 138 L HN 0.247 nan 8.230 nan 0.000 0.435 139 A N 0.350 123.218 122.820 0.080 0.000 1.877 139 A HA -0.257 4.065 4.320 0.003 0.000 0.216 139 A C 2.341 179.931 177.584 0.011 0.000 1.186 139 A CA 1.878 53.961 52.037 0.076 0.000 0.620 139 A CB -0.460 18.596 19.000 0.094 0.000 0.822 139 A HN 0.292 nan 8.150 nan 0.000 0.443 140 R N -1.136 119.292 120.500 -0.121 0.000 2.070 140 R HA -0.189 4.153 4.340 0.003 0.000 0.233 140 R C 1.964 178.283 176.300 0.033 0.000 1.137 140 R CA 2.220 58.251 56.100 -0.115 0.000 0.945 140 R CB -1.282 28.938 30.300 -0.133 0.000 0.845 140 R HN 0.571 nan 8.270 nan 0.000 0.430 141 Y N 0.485 120.796 120.300 0.019 0.000 2.102 141 Y HA -0.281 4.270 4.550 0.001 0.000 0.280 141 Y C 2.063 178.049 175.900 0.143 0.000 1.178 141 Y CA 2.423 60.589 58.100 0.109 0.000 1.146 141 Y CB -0.834 37.671 38.460 0.075 0.000 0.968 141 Y HN 0.208 nan 8.280 nan 0.000 0.504 142 A N 0.109 122.987 122.820 0.097 0.000 1.972 142 A HA -0.152 4.170 4.320 0.003 0.000 0.219 142 A C 2.310 179.866 177.584 -0.047 0.000 1.169 142 A CA 1.773 53.827 52.037 0.029 0.000 0.635 142 A CB -1.110 17.969 19.000 0.132 0.000 0.810 142 A HN 0.590 nan 8.150 nan 0.000 0.446 143 L N -0.344 120.861 121.223 -0.030 0.000 2.093 143 L HA -0.174 4.168 4.340 0.003 0.000 0.208 143 L C 2.055 178.837 176.870 -0.146 0.000 1.085 143 L CA 1.138 55.949 54.840 -0.050 0.000 0.755 143 L CB -0.507 41.533 42.059 -0.031 0.000 0.904 143 L HN 0.373 nan 8.230 nan 0.000 0.435 144 N N -1.369 117.196 118.700 -0.225 0.000 2.376 144 N HA -0.052 4.690 4.740 0.003 0.000 0.177 144 N C 0.486 175.510 175.510 -0.811 0.000 1.024 144 N CA 0.931 53.716 53.050 -0.442 0.000 0.893 144 N CB 0.107 38.372 38.487 -0.369 0.000 0.980 144 N HN 0.399 nan 8.380 nan 0.000 0.439 145 H N -0.458 118.387 119.070 -0.375 0.000 2.511 145 H HA 0.202 4.759 4.556 0.002 0.000 0.228 145 H C -1.682 173.510 175.328 -0.227 0.000 1.424 145 H CA -1.120 54.719 56.048 -0.349 0.000 1.321 145 H CB 1.533 30.943 29.762 -0.587 0.000 1.720 145 H HN 0.126 nan 8.280 nan 0.000 0.512 146 P HA -0.115 nan 4.420 nan 0.000 0.218 146 P C 0.749 178.068 177.300 0.032 0.000 1.149 146 P CA 0.978 64.068 63.100 -0.016 0.000 0.817 146 P CB 0.531 32.217 31.700 -0.023 0.000 0.785 147 D N -0.667 119.755 120.400 0.037 0.000 2.363 147 D HA -0.047 4.595 4.640 0.003 0.000 0.226 147 D C 1.626 177.984 176.300 0.097 0.000 1.020 147 D CA 1.158 55.195 54.000 0.061 0.000 0.892 147 D CB -0.548 40.284 40.800 0.053 0.000 0.900 147 D HN 0.323 nan 8.370 nan 0.000 0.531 148 T N -2.894 111.733 114.554 0.122 0.000 3.069 148 T HA 0.195 4.547 4.350 0.003 0.000 0.252 148 T C 0.560 175.387 174.700 0.212 0.000 1.053 148 T CA -0.256 61.951 62.100 0.178 0.000 0.964 148 T CB 0.270 69.282 68.868 0.242 0.000 1.005 148 T HN -0.209 nan 8.240 nan 0.000 0.532 149 V N 2.204 122.226 119.914 0.180 0.000 2.350 149 V HA 0.358 4.480 4.120 0.003 0.000 0.285 149 V C 0.672 176.860 176.094 0.157 0.000 1.014 149 V CA -0.669 61.748 62.300 0.196 0.000 0.831 149 V CB 1.453 33.402 31.823 0.211 0.000 1.000 149 V HN 0.363 nan 8.190 nan 0.000 0.433 150 E N 3.321 123.622 120.200 0.168 0.000 2.230 150 E HA 0.282 4.634 4.350 0.003 0.000 0.192 150 E C 0.942 177.634 176.600 0.154 0.000 0.987 150 E CA 0.736 57.230 56.400 0.157 0.000 0.841 150 E CB 0.714 30.534 29.700 0.201 0.000 0.783 150 E HN 0.830 nan 8.360 nan 0.000 0.481 151 G N 0.307 109.233 108.800 0.209 0.000 2.547 151 G HA2 0.519 4.481 3.960 0.003 0.000 0.291 151 G HA3 0.519 4.481 3.960 0.003 0.000 0.291 151 G C -1.858 173.247 174.900 0.341 0.000 1.471 151 G CA -0.860 44.429 45.100 0.314 0.000 0.798 151 G HN -0.025 nan 8.290 nan 0.000 0.504 152 L N 0.234 121.674 121.223 0.361 0.000 2.436 152 L HA 0.615 4.957 4.340 0.003 0.000 0.268 152 L C -0.575 176.311 176.870 0.027 0.000 0.974 152 L CA -1.144 53.809 54.840 0.188 0.000 0.826 152 L CB 2.542 44.681 42.059 0.134 0.000 1.291 152 L HN 0.348 nan 8.230 nan 0.000 0.406 153 V N 4.669 124.572 119.914 -0.019 0.000 2.347 153 V HA 0.426 4.548 4.120 0.003 0.000 0.280 153 V C -0.157 175.930 176.094 -0.012 0.000 1.021 153 V CA -0.310 61.909 62.300 -0.135 0.000 0.847 153 V CB 1.586 33.321 31.823 -0.147 0.000 0.990 153 V HN 0.482 nan 8.190 nan 0.000 0.444 154 L N 6.778 127.997 121.223 -0.008 0.000 2.318 154 L HA 0.592 4.934 4.340 0.003 0.000 0.277 154 L C -0.632 176.270 176.870 0.054 0.000 1.008 154 L CA -0.260 54.609 54.840 0.049 0.000 0.846 154 L CB 1.540 43.627 42.059 0.048 0.000 1.220 154 L HN 0.494 nan 8.230 nan 0.000 0.423 155 I N 4.087 124.700 120.570 0.072 0.000 2.336 155 I HA 0.300 4.472 4.170 0.003 0.000 0.292 155 I C 0.093 176.232 176.117 0.036 0.000 0.991 155 I CA -0.417 60.917 61.300 0.057 0.000 1.227 155 I CB 1.154 39.189 38.000 0.057 0.000 1.366 155 I HN 0.623 nan 8.210 nan 0.000 0.466 156 N N 3.711 122.436 118.700 0.042 0.000 2.741 156 N HA -0.211 4.531 4.740 0.003 0.000 0.250 156 N C -0.299 175.174 175.510 -0.061 0.000 1.115 156 N CA 0.662 53.715 53.050 0.005 0.000 0.724 156 N CB -1.372 37.069 38.487 -0.078 0.000 1.090 156 N HN 0.630 nan 8.380 nan 0.000 0.558 157 I N 0.424 121.012 120.570 0.030 0.000 2.556 157 I HA 0.046 4.218 4.170 0.003 0.000 0.284 157 I C 0.066 176.230 176.117 0.078 0.000 1.114 157 I CA 0.250 61.593 61.300 0.071 0.000 1.418 157 I CB 0.524 38.592 38.000 0.114 0.000 1.394 157 I HN -0.006 nan 8.210 nan 0.000 0.552 158 D N 9.442 129.911 120.400 0.115 0.000 2.420 158 D HA 0.328 4.970 4.640 0.003 0.000 0.255 158 D C -2.045 174.339 176.300 0.140 0.000 1.185 158 D CA -2.007 52.062 54.000 0.114 0.000 0.904 158 D CB 1.599 42.471 40.800 0.121 0.000 1.102 158 D HN 0.321 nan 8.370 nan 0.000 0.534 159 P HA 0.080 nan 4.420 nan 0.000 0.249 159 P C -0.539 176.769 177.300 0.014 0.000 1.229 159 P CA -0.089 63.051 63.100 0.067 0.000 0.788 159 P CB 0.205 31.851 31.700 -0.089 0.000 1.072 160 N N 0.372 119.057 118.700 -0.024 0.000 2.438 160 N HA 0.412 5.154 4.740 0.003 0.000 0.282 160 N C 0.015 175.435 175.510 -0.150 0.000 1.037 160 N CA -0.550 52.452 53.050 -0.079 0.000 0.942 160 N CB 1.057 39.496 38.487 -0.079 0.000 1.136 160 N HN -0.026 nan 8.380 nan 0.000 0.481 161 A N 2.218 124.950 122.820 -0.146 0.000 2.507 161 A HA 0.041 4.363 4.320 0.003 0.000 0.235 161 A C 0.199 177.633 177.584 -0.251 0.000 1.070 161 A CA 0.063 51.980 52.037 -0.200 0.000 0.768 161 A CB 0.207 19.146 19.000 -0.101 0.000 1.011 161 A HN 0.609 nan 8.150 nan 0.000 0.502 162 K N 0.936 121.097 120.400 -0.397 0.000 2.401 162 K HA 0.304 4.626 4.320 0.003 0.000 0.278 162 K C 0.759 177.210 176.600 -0.249 0.000 1.018 162 K CA 0.508 56.483 56.287 -0.520 0.000 0.981 162 K CB 0.645 32.413 32.500 -1.219 0.000 0.933 162 K HN 0.791 nan 8.250 nan 0.000 0.477 163 G N 1.709 110.389 108.800 -0.200 0.000 2.537 163 G HA2 0.052 4.014 3.960 0.003 0.000 0.297 163 G HA3 0.052 4.014 3.960 0.003 0.000 0.297 163 G C 0.817 175.748 174.900 0.052 0.000 1.310 163 G CA -0.719 44.336 45.100 -0.076 0.000 1.027 163 G HN 0.967 nan 8.290 nan 0.000 0.505 164 W N -0.967 120.407 121.300 0.123 0.000 2.350 164 W HA -0.101 4.561 4.660 0.003 0.000 0.289 164 W C 1.816 178.413 176.519 0.130 0.000 1.215 164 W CA 0.867 58.309 57.345 0.163 0.000 1.236 164 W CB -0.611 28.907 29.460 0.097 0.000 1.130 164 W HN 0.375 nan 8.180 nan 0.000 0.541 165 M N 1.200 120.626 119.600 -0.290 0.000 2.200 165 M HA -0.157 4.325 4.480 0.003 0.000 0.265 165 M C 1.778 178.035 176.300 -0.071 0.000 1.066 165 M CA 1.886 57.040 55.300 -0.243 0.000 1.127 165 M CB -0.306 31.927 32.600 -0.612 0.000 1.379 165 M HN -0.216 nan 8.290 nan 0.000 0.420 166 D N -0.688 119.625 120.400 -0.145 0.000 2.084 166 D HA -0.185 4.457 4.640 0.003 0.000 0.194 166 D C 1.644 177.894 176.300 -0.083 0.000 0.990 166 D CA 1.455 55.356 54.000 -0.165 0.000 0.826 166 D CB -0.554 40.047 40.800 -0.332 0.000 0.971 166 D HN 0.496 nan 8.370 nan 0.000 0.453 167 W N 1.784 123.088 121.300 0.005 0.000 2.335 167 W HA -0.183 4.479 4.660 0.003 0.000 0.311 167 W C 2.776 179.364 176.519 0.115 0.000 1.213 167 W CA 1.264 58.634 57.345 0.041 0.000 1.274 167 W CB -0.297 29.182 29.460 0.032 0.000 1.148 167 W HN -0.038 nan 8.180 nan 0.000 0.498 168 A N 0.345 123.383 122.820 0.364 0.000 1.883 168 A HA -0.180 4.142 4.320 0.003 0.000 0.217 168 A C 1.996 179.703 177.584 0.205 0.000 1.186 168 A CA 2.601 54.799 52.037 0.267 0.000 0.624 168 A CB -1.373 17.785 19.000 0.264 0.000 0.822 168 A HN 0.251 nan 8.150 nan 0.000 0.444 169 A N -1.142 121.777 122.820 0.164 0.000 1.898 169 A HA -0.135 4.187 4.320 0.003 0.000 0.216 169 A C 2.011 179.679 177.584 0.140 0.000 1.181 169 A CA 2.037 54.145 52.037 0.118 0.000 0.620 169 A CB -0.915 18.127 19.000 0.069 0.000 0.819 169 A HN 0.799 nan 8.150 nan 0.000 0.442 170 H N 0.023 119.138 119.070 0.075 0.000 2.290 170 H HA -0.089 4.469 4.556 0.003 0.000 0.298 170 H C 1.971 177.392 175.328 0.155 0.000 1.087 170 H CA 2.323 58.428 56.048 0.094 0.000 1.291 170 H CB -0.061 29.711 29.762 0.018 0.000 1.369 170 H HN 0.433 nan 8.280 nan 0.000 0.492 171 K N -0.035 120.533 120.400 0.281 0.000 2.097 171 K HA -0.091 4.231 4.320 0.003 0.000 0.205 171 K C 2.376 179.032 176.600 0.093 0.000 1.050 171 K CA 1.123 57.527 56.287 0.195 0.000 0.938 171 K CB -0.102 32.544 32.500 0.244 0.000 0.718 171 K HN 0.309 nan 8.250 nan 0.000 0.442 172 L N 0.966 122.246 121.223 0.095 0.000 2.027 172 L HA -0.198 4.144 4.340 0.003 0.000 0.206 172 L C 2.106 178.997 176.870 0.034 0.000 1.074 172 L CA 1.449 56.327 54.840 0.063 0.000 0.745 172 L CB -0.410 41.691 42.059 0.069 0.000 0.898 172 L HN 0.208 nan 8.230 nan 0.000 0.433 173 T N -0.559 114.007 114.554 0.020 0.000 2.699 173 T HA -0.185 4.167 4.350 0.003 0.000 0.268 173 T C 1.575 176.263 174.700 -0.021 0.000 1.036 173 T CA 1.356 63.454 62.100 -0.003 0.000 1.147 173 T CB -0.690 68.172 68.868 -0.010 0.000 0.862 173 T HN 0.625 nan 8.240 nan 0.000 0.446 174 G N 0.955 109.725 108.800 -0.049 0.000 2.470 174 G HA2 -0.093 3.869 3.960 0.003 0.000 0.220 174 G HA3 -0.093 3.869 3.960 0.003 0.000 0.220 174 G C 1.407 176.313 174.900 0.010 0.000 1.121 174 G CA 0.299 45.381 45.100 -0.031 0.000 0.766 174 G HN 0.463 nan 8.290 nan 0.000 0.553 175 L N 0.716 121.949 121.223 0.017 0.000 2.291 175 L HA 0.033 4.375 4.340 0.003 0.000 0.214 175 L C 2.540 179.420 176.870 0.016 0.000 1.120 175 L CA 1.581 56.434 54.840 0.022 0.000 0.799 175 L CB -0.086 41.989 42.059 0.027 0.000 0.925 175 L HN 0.417 nan 8.230 nan 0.000 0.446 176 T N -6.473 108.088 114.554 0.011 0.000 3.111 176 T HA 0.233 4.585 4.350 0.003 0.000 0.284 176 T C 0.424 175.125 174.700 0.001 0.000 0.983 176 T CA -0.317 61.788 62.100 0.007 0.000 0.900 176 T CB 0.447 69.319 68.868 0.008 0.000 1.132 176 T HN -0.048 nan 8.240 nan 0.000 0.531 177 S N 2.285 117.984 115.700 -0.001 0.000 2.482 177 S HA 0.697 5.169 4.470 0.003 0.000 0.303 177 S C 0.180 174.774 174.600 -0.009 0.000 1.091 177 S CA -0.757 57.437 58.200 -0.009 0.000 1.057 177 S CB 1.840 65.032 63.200 -0.013 0.000 1.031 177 S HN 0.674 nan 8.310 nan 0.000 0.485 178 S N 2.173 117.860 115.700 -0.021 0.000 2.608 178 S HA 0.344 4.816 4.470 0.003 0.000 0.261 178 S C 1.275 175.849 174.600 -0.042 0.000 1.314 178 S CA -0.566 57.618 58.200 -0.025 0.000 0.992 178 S CB 0.006 63.181 63.200 -0.040 0.000 0.935 178 S HN 0.587 nan 8.310 nan 0.000 0.564 179 I N 1.536 122.084 120.570 -0.038 0.000 2.163 179 I HA -0.054 4.118 4.170 0.003 0.000 0.243 179 I C -0.833 175.165 176.117 -0.199 0.000 1.085 179 I CA 1.047 62.298 61.300 -0.081 0.000 1.347 179 I CB -1.113 36.880 38.000 -0.012 0.000 1.044 179 I HN 0.562 nan 8.210 nan 0.000 0.408 180 P HA -0.177 nan 4.420 nan 0.000 0.216 180 P C 1.248 178.455 177.300 -0.154 0.000 1.150 180 P CA 1.433 64.433 63.100 -0.166 0.000 0.837 180 P CB -0.026 31.593 31.700 -0.135 0.000 0.786 181 E N -1.151 118.980 120.200 -0.115 0.000 2.110 181 E HA -0.135 4.217 4.350 0.003 0.000 0.193 181 E C 1.997 178.539 176.600 -0.098 0.000 0.988 181 E CA 1.111 57.463 56.400 -0.080 0.000 0.804 181 E CB -0.433 29.236 29.700 -0.051 0.000 0.745 181 E HN 0.261 nan 8.360 nan 0.000 0.458 182 M N 0.107 119.619 119.600 -0.148 0.000 2.200 182 M HA -0.102 4.380 4.480 0.003 0.000 0.265 182 M C 2.250 178.293 176.300 -0.428 0.000 1.066 182 M CA 1.146 56.346 55.300 -0.166 0.000 1.127 182 M CB -0.108 32.462 32.600 -0.050 0.000 1.379 182 M HN 0.130 nan 8.290 nan 0.000 0.420 183 I N 0.336 120.481 120.570 -0.708 0.000 2.179 183 I HA -0.316 3.856 4.170 0.003 0.000 0.242 183 I C 2.239 178.202 176.117 -0.256 0.000 1.088 183 I CA 1.296 62.144 61.300 -0.755 0.000 1.357 183 I CB -0.408 37.195 38.000 -0.661 0.000 1.051 183 I HN 0.274 nan 8.210 nan 0.000 0.409 184 L N 0.495 121.643 121.223 -0.125 0.000 2.079 184 L HA -0.187 4.155 4.340 0.003 0.000 0.210 184 L C 2.566 179.484 176.870 0.081 0.000 1.081 184 L CA 1.638 56.515 54.840 0.061 0.000 0.752 184 L CB -0.956 41.156 42.059 0.089 0.000 0.896 184 L HN 0.342 nan 8.230 nan 0.000 0.433 185 G N -1.822 106.990 108.800 0.020 0.000 2.484 185 G HA2 -0.290 3.672 3.960 0.003 0.000 0.218 185 G HA3 -0.290 3.672 3.960 0.003 0.000 0.218 185 G C 1.314 176.244 174.900 0.050 0.000 1.130 185 G CA 0.736 45.861 45.100 0.041 0.000 0.784 185 G HN 0.473 nan 8.290 nan 0.000 0.543 186 H N 0.152 119.200 119.070 -0.036 0.000 2.395 186 H HA 0.189 4.748 4.556 0.003 0.000 0.299 186 H C 2.259 177.561 175.328 -0.043 0.000 1.070 186 H CA 1.016 57.089 56.048 0.042 0.000 1.356 186 H CB -0.095 29.735 29.762 0.113 0.000 1.401 186 H HN 0.273 nan 8.280 nan 0.000 0.524 187 L N -1.070 119.961 121.223 -0.320 0.000 2.162 187 L HA 0.124 4.466 4.340 0.003 0.000 0.205 187 L C -0.099 176.297 176.870 -0.790 0.000 1.086 187 L CA 0.177 54.617 54.840 -0.666 0.000 0.778 187 L CB 0.103 41.668 42.059 -0.824 0.000 0.928 187 L HN 0.093 nan 8.230 nan 0.000 0.446 188 F N -0.972 118.903 119.950 -0.125 0.000 2.577 188 F HA 0.334 4.863 4.527 0.004 0.000 0.318 188 F C 0.659 176.398 175.800 -0.101 0.000 1.065 188 F CA -1.361 56.571 58.000 -0.114 0.000 0.929 188 F CB 1.404 40.345 39.000 -0.098 0.000 1.237 188 F HN -0.230 nan 8.300 nan 0.000 0.468 189 S N 1.032 116.803 115.700 0.118 0.000 2.593 189 S HA 0.091 4.563 4.470 0.003 0.000 0.269 189 S C 0.839 175.463 174.600 0.040 0.000 1.334 189 S CA -0.657 57.563 58.200 0.034 0.000 1.015 189 S CB 1.058 64.265 63.200 0.011 0.000 0.912 189 S HN 0.617 nan 8.310 nan 0.000 0.541 190 Q N 1.071 120.879 119.800 0.012 0.000 2.112 190 Q HA -0.176 4.166 4.340 0.003 0.000 0.206 190 Q C 1.993 177.991 176.000 -0.002 0.000 0.987 190 Q CA 1.963 57.770 55.803 0.007 0.000 0.858 190 Q CB -0.591 28.147 28.738 0.000 0.000 0.905 190 Q HN 0.968 nan 8.270 nan 0.000 0.420 191 E N 0.574 120.771 120.200 -0.005 0.000 2.110 191 E HA -0.182 4.170 4.350 0.003 0.000 0.193 191 E C 1.674 178.260 176.600 -0.023 0.000 0.988 191 E CA 0.791 57.183 56.400 -0.013 0.000 0.804 191 E CB 0.180 29.873 29.700 -0.011 0.000 0.745 191 E HN 0.430 nan 8.360 nan 0.000 0.458 192 E N 0.195 120.384 120.200 -0.020 0.000 2.072 192 E HA -0.164 4.188 4.350 0.003 0.000 0.191 192 E C 2.237 178.778 176.600 -0.099 0.000 0.985 192 E CA 0.786 57.151 56.400 -0.058 0.000 0.801 192 E CB 0.024 29.701 29.700 -0.037 0.000 0.750 192 E HN 0.288 nan 8.360 nan 0.000 0.452 193 L N 0.498 121.684 121.223 -0.061 0.000 2.093 193 L HA -0.141 4.201 4.340 0.003 0.000 0.208 193 L C 2.438 179.273 176.870 -0.058 0.000 1.085 193 L CA 0.735 55.533 54.840 -0.070 0.000 0.755 193 L CB -0.147 41.901 42.059 -0.018 0.000 0.904 193 L HN 0.053 nan 8.230 nan 0.000 0.435 194 S N -0.043 115.633 115.700 -0.040 0.000 2.371 194 S HA -0.073 4.399 4.470 0.003 0.000 0.224 194 S C 2.021 176.598 174.600 -0.040 0.000 1.029 194 S CA 1.094 59.274 58.200 -0.034 0.000 0.978 194 S CB -0.471 62.715 63.200 -0.023 0.000 0.833 194 S HN 0.571 nan 8.310 nan 0.000 0.466 195 G N 1.318 110.090 108.800 -0.046 0.000 2.443 195 G HA2 -0.180 3.782 3.960 0.003 0.000 0.219 195 G HA3 -0.180 3.782 3.960 0.003 0.000 0.219 195 G C 0.519 175.384 174.900 -0.058 0.000 1.131 195 G CA 0.673 45.745 45.100 -0.047 0.000 0.775 195 G HN 0.506 nan 8.290 nan 0.000 0.547 196 N N -0.109 118.544 118.700 -0.078 0.000 2.714 196 N HA -0.192 4.550 4.740 0.003 0.000 0.253 196 N C 0.675 176.137 175.510 -0.081 0.000 1.024 196 N CA 0.671 53.670 53.050 -0.085 0.000 0.726 196 N CB -1.450 37.001 38.487 -0.059 0.000 0.908 196 N HN 0.585 nan 8.380 nan 0.000 0.542 197 S N -1.125 114.515 115.700 -0.099 0.000 2.587 197 S HA 0.047 4.519 4.470 0.003 0.000 0.260 197 S C 1.353 175.908 174.600 -0.075 0.000 1.353 197 S CA 0.233 58.384 58.200 -0.080 0.000 0.995 197 S CB 1.151 64.298 63.200 -0.090 0.000 0.912 197 S HN 0.458 nan 8.310 nan 0.000 0.568 198 E N -0.133 120.038 120.200 -0.047 0.000 2.097 198 E HA -0.219 4.133 4.350 0.003 0.000 0.196 198 E C 1.856 178.444 176.600 -0.019 0.000 1.000 198 E CA 1.370 57.753 56.400 -0.028 0.000 0.804 198 E CB -0.257 29.436 29.700 -0.013 0.000 0.740 198 E HN 0.676 nan 8.360 nan 0.000 0.454 199 L N 0.769 121.974 121.223 -0.030 0.000 2.012 199 L HA -0.205 4.137 4.340 0.003 0.000 0.210 199 L C 2.234 179.075 176.870 -0.049 0.000 1.073 199 L CA 1.419 56.259 54.840 0.002 0.000 0.748 199 L CB -0.312 41.711 42.059 -0.060 0.000 0.891 199 L HN 0.255 nan 8.230 nan 0.000 0.431 200 I N -0.434 119.992 120.570 -0.240 0.000 2.208 200 I HA -0.321 3.851 4.170 0.003 0.000 0.245 200 I C 2.550 178.576 176.117 -0.150 0.000 1.097 200 I CA 1.503 62.581 61.300 -0.370 0.000 1.363 200 I CB -1.416 36.351 38.000 -0.388 0.000 1.051 200 I HN 0.491 nan 8.210 nan 0.000 0.413 201 Q N 0.481 120.230 119.800 -0.085 0.000 2.061 201 Q HA -0.258 4.084 4.340 0.003 0.000 0.204 201 Q C 2.323 178.315 176.000 -0.012 0.000 0.984 201 Q CA 1.853 57.632 55.803 -0.041 0.000 0.846 201 Q CB -0.245 28.474 28.738 -0.033 0.000 0.902 201 Q HN 0.458 nan 8.270 nan 0.000 0.421 202 K N 0.100 120.506 120.400 0.009 0.000 2.026 202 K HA -0.198 4.124 4.320 0.003 0.000 0.208 202 K C 1.834 178.389 176.600 -0.075 0.000 1.048 202 K CA 1.418 57.694 56.287 -0.018 0.000 0.929 202 K CB -0.129 32.377 32.500 0.010 0.000 0.713 202 K HN 0.164 nan 8.250 nan 0.000 0.439 203 Y N 0.886 121.163 120.300 -0.037 0.000 2.242 203 Y HA -0.095 4.457 4.550 0.003 0.000 0.291 203 Y C 2.618 178.530 175.900 0.020 0.000 1.137 203 Y CA 1.518 59.636 58.100 0.029 0.000 1.181 203 Y CB -0.241 38.312 38.460 0.155 0.000 0.989 203 Y HN 0.120 nan 8.280 nan 0.000 0.527 204 R N 0.365 120.912 120.500 0.079 0.000 2.083 204 R HA -0.209 4.133 4.340 0.003 0.000 0.237 204 R C 1.978 178.272 176.300 -0.010 0.000 1.137 204 R CA 1.841 57.952 56.100 0.017 0.000 0.951 204 R CB -0.234 30.057 30.300 -0.016 0.000 0.851 204 R HN 0.272 nan 8.270 nan 0.000 0.434 205 N N 0.688 119.394 118.700 0.011 0.000 2.058 205 N HA -0.146 4.596 4.740 0.003 0.000 0.191 205 N C 1.913 177.439 175.510 0.028 0.000 1.037 205 N CA 1.519 54.614 53.050 0.075 0.000 0.848 205 N CB -0.272 38.252 38.487 0.062 0.000 1.021 205 N HN 0.235 nan 8.380 nan 0.000 0.422 206 I N 0.902 121.435 120.570 -0.062 0.000 2.091 206 I HA -0.336 3.836 4.170 0.003 0.000 0.240 206 I C 1.976 178.056 176.117 -0.061 0.000 1.046 206 I CA 1.356 62.592 61.300 -0.106 0.000 1.306 206 I CB -0.234 37.610 38.000 -0.259 0.000 1.018 206 I HN 0.092 nan 8.210 nan 0.000 0.404 207 I N -0.328 120.214 120.570 -0.046 0.000 2.193 207 I HA -0.230 3.942 4.170 0.003 0.000 0.240 207 I C 2.502 178.560 176.117 -0.098 0.000 1.084 207 I CA 1.496 62.768 61.300 -0.048 0.000 1.365 207 I CB -0.577 37.411 38.000 -0.020 0.000 1.064 207 I HN 0.177 nan 8.210 nan 0.000 0.410 208 T N -0.476 113.981 114.554 -0.162 0.000 2.737 208 T HA -0.196 4.156 4.350 0.003 0.000 0.269 208 T C 1.385 175.824 174.700 -0.434 0.000 1.040 208 T CA 1.443 63.344 62.100 -0.332 0.000 1.142 208 T CB -0.317 68.266 68.868 -0.474 0.000 0.861 208 T HN 0.346 nan 8.240 nan 0.000 0.456 209 H N 0.148 119.197 119.070 -0.035 0.000 2.542 209 H HA 0.595 5.153 4.556 0.003 0.000 0.283 209 H C 0.837 176.142 175.328 -0.038 0.000 1.059 209 H CA -0.460 55.567 56.048 -0.035 0.000 1.162 209 H CB -0.324 29.415 29.762 -0.039 0.000 1.539 209 H HN 0.303 nan 8.280 nan 0.000 0.543 210 A N 2.625 125.456 122.820 0.019 0.000 2.546 210 A HA 0.103 4.425 4.320 0.003 0.000 0.243 210 A C -1.037 176.552 177.584 0.009 0.000 1.063 210 A CA -0.766 51.272 52.037 0.001 0.000 0.757 210 A CB 0.384 19.375 19.000 -0.014 0.000 0.991 210 A HN 0.096 nan 8.150 nan 0.000 0.503 211 P HA -0.059 nan 4.420 nan 0.000 0.225 211 P C 0.482 177.778 177.300 -0.007 0.000 1.156 211 P CA 0.995 64.093 63.100 -0.003 0.000 0.787 211 P CB 0.061 31.751 31.700 -0.016 0.000 0.802 212 N N -0.094 118.602 118.700 -0.006 0.000 2.320 212 N HA 0.028 4.770 4.740 0.003 0.000 0.237 212 N C 1.089 176.616 175.510 0.028 0.000 1.129 212 N CA -0.252 52.799 53.050 0.002 0.000 0.854 212 N CB -0.608 37.876 38.487 -0.005 0.000 1.083 212 N HN -0.000 nan 8.380 nan 0.000 0.504 213 L N 0.900 122.136 121.223 0.021 0.000 2.127 213 L HA -0.095 4.247 4.340 0.003 0.000 0.211 213 L C 1.151 178.049 176.870 0.047 0.000 1.089 213 L CA 1.829 56.683 54.840 0.023 0.000 0.757 213 L CB -0.519 41.540 42.059 -0.000 0.000 0.899 213 L HN 0.013 nan 8.230 nan 0.000 0.434 214 D N -0.609 119.824 120.400 0.055 0.000 2.144 214 D HA -0.154 4.488 4.640 0.003 0.000 0.199 214 D C 1.866 178.235 176.300 0.115 0.000 0.984 214 D CA 0.987 55.036 54.000 0.083 0.000 0.834 214 D CB -0.174 40.675 40.800 0.082 0.000 0.955 214 D HN 0.379 nan 8.370 nan 0.000 0.465 215 N N 0.477 119.252 118.700 0.125 0.000 2.142 215 N HA -0.050 4.692 4.740 0.003 0.000 0.186 215 N C 2.045 177.623 175.510 0.114 0.000 1.023 215 N CA 0.370 53.530 53.050 0.184 0.000 0.852 215 N CB -0.304 38.294 38.487 0.185 0.000 0.998 215 N HN 0.258 nan 8.380 nan 0.000 0.424 216 I N 1.160 121.806 120.570 0.127 0.000 2.264 216 I HA -0.248 3.924 4.170 0.003 0.000 0.248 216 I C 2.362 178.573 176.117 0.157 0.000 1.111 216 I CA 1.145 62.543 61.300 0.163 0.000 1.382 216 I CB -0.190 37.873 38.000 0.105 0.000 1.060 216 I HN 0.268 nan 8.210 nan 0.000 0.418 217 E N 1.301 121.575 120.200 0.124 0.000 2.106 217 E HA -0.194 4.158 4.350 0.003 0.000 0.192 217 E C 2.359 179.063 176.600 0.173 0.000 0.984 217 E CA 0.899 57.410 56.400 0.186 0.000 0.806 217 E CB 0.039 29.829 29.700 0.151 0.000 0.750 217 E HN 0.480 nan 8.360 nan 0.000 0.458 218 L N 0.162 121.397 121.223 0.020 0.000 2.083 218 L HA -0.183 4.159 4.340 0.003 0.000 0.209 218 L C 2.607 179.327 176.870 -0.250 0.000 1.083 218 L CA 1.050 55.798 54.840 -0.152 0.000 0.752 218 L CB -0.612 41.253 42.059 -0.324 0.000 0.899 218 L HN 0.286 nan 8.230 nan 0.000 0.433 219 Y N -0.166 119.881 120.300 -0.422 0.000 2.200 219 Y HA -0.290 4.263 4.550 0.005 0.000 0.290 219 Y C 2.332 178.323 175.900 0.152 0.000 1.137 219 Y CA 0.807 58.843 58.100 -0.107 0.000 1.163 219 Y CB -0.647 37.851 38.460 0.063 0.000 0.988 219 Y HN 0.251 nan 8.280 nan 0.000 0.518 220 W N 1.454 122.723 121.300 -0.051 0.000 2.335 220 W HA -0.295 4.366 4.660 0.003 0.000 0.311 220 W C 1.598 178.125 176.519 0.013 0.000 1.213 220 W CA 1.967 59.259 57.345 -0.088 0.000 1.274 220 W CB -0.488 28.947 29.460 -0.042 0.000 1.148 220 W HN 0.216 nan 8.180 nan 0.000 0.498 221 N N 0.068 118.771 118.700 0.006 0.000 2.084 221 N HA -0.194 4.548 4.740 0.003 0.000 0.190 221 N C 1.957 177.423 175.510 -0.073 0.000 1.030 221 N CA 1.740 54.732 53.050 -0.097 0.000 0.849 221 N CB -0.668 37.834 38.487 0.025 0.000 1.012 221 N HN -0.085 nan 8.380 nan 0.000 0.423 222 S N 0.507 116.238 115.700 0.051 0.000 2.407 222 S HA -0.298 4.174 4.470 0.003 0.000 0.244 222 S C 1.729 176.287 174.600 -0.071 0.000 1.077 222 S CA 1.736 59.983 58.200 0.078 0.000 1.159 222 S CB -0.663 62.731 63.200 0.323 0.000 1.045 222 S HN 0.436 nan 8.310 nan 0.000 0.438 223 Y N 2.383 122.544 120.300 -0.232 0.000 2.097 223 Y HA -0.218 4.334 4.550 0.003 0.000 0.282 223 Y C 1.955 177.567 175.900 -0.481 0.000 1.152 223 Y CA 2.168 60.036 58.100 -0.388 0.000 1.136 223 Y CB -0.935 37.257 38.460 -0.448 0.000 0.975 223 Y HN 0.367 nan 8.280 nan 0.000 0.498 224 N N -0.183 118.114 118.700 -0.672 0.000 2.289 224 N HA -0.182 4.560 4.740 0.003 0.000 0.184 224 N C 0.894 176.102 175.510 -0.502 0.000 1.016 224 N CA 1.039 53.597 53.050 -0.820 0.000 0.872 224 N CB -0.149 37.834 38.487 -0.839 0.000 0.973 224 N HN 0.399 nan 8.380 nan 0.000 0.433 225 N N 1.127 119.675 118.700 -0.253 0.000 2.322 225 N HA -0.003 4.739 4.740 0.003 0.000 0.194 225 N C -0.259 175.143 175.510 -0.181 0.000 1.126 225 N CA -0.022 52.987 53.050 -0.068 0.000 0.845 225 N CB 0.321 38.803 38.487 -0.008 0.000 0.976 225 N HN 0.425 nan 8.380 nan 0.000 0.475 226 R N 1.678 121.948 120.500 -0.383 0.000 2.811 226 R HA 0.084 4.426 4.340 0.003 0.000 0.265 226 R C 0.342 176.476 176.300 -0.278 0.000 1.026 226 R CA -0.182 55.650 56.100 -0.446 0.000 1.142 226 R CB 0.542 30.283 30.300 -0.931 0.000 1.027 226 R HN 0.077 nan 8.270 nan 0.000 0.465 227 R N 0.789 121.206 120.500 -0.140 0.000 2.607 227 R HA 0.254 4.596 4.340 0.003 0.000 0.261 227 R C -0.925 175.391 176.300 0.025 0.000 1.051 227 R CA -0.894 55.181 56.100 -0.041 0.000 1.110 227 R CB 0.511 30.806 30.300 -0.008 0.000 1.158 227 R HN 0.484 nan 8.270 nan 0.000 0.543 228 D N 0.888 121.278 120.400 -0.017 0.000 2.533 228 D HA -0.000 4.642 4.640 0.003 0.000 0.236 228 D C -0.695 175.560 176.300 -0.076 0.000 1.137 228 D CA 0.269 54.243 54.000 -0.042 0.000 0.867 228 D CB 0.537 41.295 40.800 -0.069 0.000 1.170 228 D HN 0.208 nan 8.370 nan 0.000 0.474 229 L N 3.972 125.080 121.223 -0.191 0.000 2.262 229 L HA 0.201 4.543 4.340 0.003 0.000 0.288 229 L C 0.314 176.797 176.870 -0.645 0.000 1.035 229 L CA -0.121 54.418 54.840 -0.502 0.000 0.820 229 L CB 0.599 42.194 42.059 -0.774 0.000 1.204 229 L HN 0.212 nan 8.230 nan 0.000 0.424 230 N N 4.606 123.026 118.700 -0.466 0.000 2.714 230 N HA 0.087 4.829 4.740 0.003 0.000 0.298 230 N C -0.698 174.719 175.510 -0.155 0.000 1.298 230 N CA -0.233 52.656 53.050 -0.268 0.000 1.007 230 N CB -0.089 38.318 38.487 -0.132 0.000 1.318 230 N HN 0.284 nan 8.380 nan 0.000 0.516 231 F N 1.698 121.620 119.950 -0.046 0.000 2.623 231 F HA -0.078 4.451 4.527 0.003 0.000 0.386 231 F C 1.111 176.891 175.800 -0.033 0.000 1.068 231 F CA -0.149 57.825 58.000 -0.043 0.000 1.265 231 F CB 0.058 39.030 39.000 -0.047 0.000 1.026 231 F HN 0.181 nan 8.300 nan 0.000 0.568 232 E N 2.075 122.377 120.200 0.169 0.000 2.241 232 E HA 0.375 4.727 4.350 0.003 0.000 0.263 232 E C -0.742 175.893 176.600 0.058 0.000 0.882 232 E CA -1.171 55.279 56.400 0.083 0.000 0.769 232 E CB 1.560 31.288 29.700 0.047 0.000 1.185 232 E HN 0.512 nan 8.360 nan 0.000 0.415 233 R N 2.221 122.742 120.500 0.034 0.000 2.474 233 R HA 0.239 4.581 4.340 0.003 0.000 0.339 233 R C 0.240 176.544 176.300 0.007 0.000 1.033 233 R CA 1.212 57.318 56.100 0.008 0.000 0.997 233 R CB -0.500 29.799 30.300 -0.002 0.000 0.963 233 R HN 0.967 nan 8.270 nan 0.000 0.438 234 G N 2.577 111.380 108.800 0.004 0.000 2.188 234 G HA2 -0.010 3.952 3.960 0.003 0.000 0.112 234 G HA3 -0.010 3.952 3.960 0.003 0.000 0.112 234 G C 0.320 175.225 174.900 0.007 0.000 1.048 234 G CA -0.439 44.663 45.100 0.003 0.000 0.720 234 G HN 1.168 nan 8.290 nan 0.000 0.487 235 G N -0.316 108.491 108.800 0.011 0.000 2.939 235 G HA2 -0.092 3.870 3.960 0.003 0.000 0.278 235 G HA3 -0.092 3.870 3.960 0.003 0.000 0.278 235 G C 0.507 175.417 174.900 0.017 0.000 1.487 235 G CA 0.451 45.560 45.100 0.015 0.000 0.935 235 G HN 0.372 nan 8.290 nan 0.000 0.553 236 D N -0.331 120.077 120.400 0.014 0.000 2.183 236 D HA -0.018 4.624 4.640 0.003 0.000 0.205 236 D C 1.728 178.041 176.300 0.022 0.000 0.962 236 D CA 0.947 54.953 54.000 0.011 0.000 0.849 236 D CB 0.071 40.871 40.800 0.001 0.000 0.978 236 D HN 0.488 nan 8.370 nan 0.000 0.488 237 I N 1.455 122.045 120.570 0.034 0.000 2.349 237 I HA 0.052 4.224 4.170 0.003 0.000 0.302 237 I C 0.435 176.641 176.117 0.148 0.000 1.180 237 I CA 0.297 61.636 61.300 0.065 0.000 1.405 237 I CB 0.033 38.051 38.000 0.031 0.000 1.474 237 I HN -0.230 nan 8.210 nan 0.000 0.632 238 T N 5.760 120.388 114.554 0.123 0.000 2.894 238 T HA 0.538 4.890 4.350 0.003 0.000 0.309 238 T C -0.561 174.161 174.700 0.038 0.000 1.208 238 T CA -0.604 61.553 62.100 0.095 0.000 1.016 238 T CB 1.147 70.026 68.868 0.018 0.000 1.192 238 T HN 0.245 nan 8.240 nan 0.000 0.491 239 L N 4.113 125.287 121.223 -0.081 0.000 2.380 239 L HA 0.495 4.837 4.340 0.003 0.000 0.273 239 L C 1.528 178.371 176.870 -0.047 0.000 1.138 239 L CA -0.557 54.241 54.840 -0.070 0.000 0.832 239 L CB 0.672 42.632 42.059 -0.165 0.000 1.124 239 L HN 0.563 nan 8.230 nan 0.000 0.454 240 R N 1.909 122.404 120.500 -0.009 0.000 2.427 240 R HA 0.191 4.533 4.340 0.003 0.000 0.262 240 R C -0.265 176.042 176.300 0.011 0.000 0.943 240 R CA -0.049 56.050 56.100 -0.002 0.000 1.081 240 R CB -0.007 30.295 30.300 0.005 0.000 1.166 240 R HN 0.744 nan 8.270 nan 0.000 0.534 241 C N -1.565 117.748 119.300 0.023 0.000 2.971 241 C HA 0.693 5.155 4.460 0.003 0.000 0.310 241 C C -2.888 172.144 174.990 0.069 0.000 1.285 241 C CA -3.055 55.993 59.018 0.050 0.000 1.593 241 C CB 2.081 29.873 27.740 0.086 0.000 2.076 241 C HN -0.034 nan 8.230 nan 0.000 0.472 242 P HA 0.286 nan 4.420 nan 0.000 0.264 242 P C -0.745 176.774 177.300 0.365 0.000 1.183 242 P CA 0.331 63.529 63.100 0.163 0.000 0.763 242 P CB 0.359 32.044 31.700 -0.024 0.000 0.807 243 V N 4.744 124.862 119.914 0.339 0.000 2.638 243 V HA 0.425 4.547 4.120 0.003 0.000 0.306 243 V C -0.175 175.979 176.094 0.101 0.000 1.052 243 V CA -0.543 61.875 62.300 0.198 0.000 0.885 243 V CB 2.034 33.874 31.823 0.029 0.000 0.999 243 V HN 0.530 nan 8.190 nan 0.000 0.424 244 M N 5.686 125.127 119.600 -0.264 0.000 2.066 244 M HA 0.566 5.048 4.480 0.003 0.000 0.340 244 M C -1.419 174.812 176.300 -0.116 0.000 1.053 244 M CA -0.431 54.699 55.300 -0.284 0.000 0.983 244 M CB 0.804 32.993 32.600 -0.684 0.000 1.520 244 M HN 0.539 nan 8.290 nan 0.000 0.428 245 L N 5.481 126.721 121.223 0.028 0.000 2.312 245 L HA 0.634 4.976 4.340 0.003 0.000 0.281 245 L C -0.871 176.131 176.870 0.220 0.000 1.070 245 L CA -0.792 54.107 54.840 0.098 0.000 0.805 245 L CB 1.453 43.544 42.059 0.054 0.000 1.174 245 L HN 0.422 nan 8.230 nan 0.000 0.434 246 V N 3.988 124.003 119.914 0.168 0.000 2.686 246 V HA 0.654 4.776 4.120 0.003 0.000 0.306 246 V C -0.521 175.668 176.094 0.158 0.000 1.065 246 V CA -0.619 61.762 62.300 0.136 0.000 0.894 246 V CB 2.443 34.289 31.823 0.038 0.000 1.004 246 V HN 0.491 nan 8.190 nan 0.000 0.424 247 V N 2.530 122.533 119.914 0.148 0.000 3.147 247 V HA 0.832 4.954 4.120 0.003 0.000 0.299 247 V C 0.209 176.328 176.094 0.041 0.000 1.302 247 V CA 0.032 62.407 62.300 0.126 0.000 1.015 247 V CB 2.617 34.577 31.823 0.229 0.000 1.086 247 V HN 1.045 nan 8.190 nan 0.000 0.437 248 G N 1.654 110.468 108.800 0.023 0.000 2.432 248 G HA2 0.405 4.367 3.960 0.003 0.000 0.257 248 G HA3 0.405 4.367 3.960 0.003 0.000 0.257 248 G C -0.442 174.459 174.900 0.001 0.000 1.238 248 G CA -0.070 45.026 45.100 -0.006 0.000 0.838 248 G HN 0.855 nan 8.290 nan 0.000 0.547 249 D N 0.773 121.160 120.400 -0.021 0.000 2.487 249 D HA 0.036 4.678 4.640 0.003 0.000 0.243 249 D C 1.072 177.368 176.300 -0.006 0.000 1.154 249 D CA 0.755 54.745 54.000 -0.016 0.000 0.876 249 D CB 0.331 41.112 40.800 -0.032 0.000 1.161 249 D HN 0.560 nan 8.370 nan 0.000 0.478 250 Q N -0.169 119.633 119.800 0.004 0.000 2.452 250 Q HA -0.275 4.067 4.340 0.003 0.000 0.248 250 Q C -0.388 175.605 176.000 -0.011 0.000 0.874 250 Q CA 0.849 56.651 55.803 -0.001 0.000 1.208 250 Q CB -1.552 27.182 28.738 -0.005 0.000 1.569 250 Q HN 0.599 nan 8.270 nan 0.000 0.579 251 A N 0.058 122.871 122.820 -0.011 0.000 2.287 251 A HA 0.441 4.763 4.320 0.003 0.000 0.273 251 A C -1.398 176.138 177.584 -0.080 0.000 1.091 251 A CA -0.897 51.119 52.037 -0.036 0.000 0.817 251 A CB 0.170 19.155 19.000 -0.024 0.000 1.069 251 A HN -0.038 nan 8.150 nan 0.000 0.492 252 P HA -0.175 nan 4.420 nan 0.000 0.217 252 P C 0.586 177.669 177.300 -0.362 0.000 1.151 252 P CA 1.575 64.486 63.100 -0.315 0.000 0.849 252 P CB -0.007 31.370 31.700 -0.538 0.000 0.787 253 H N -1.616 117.453 119.070 -0.001 0.000 2.517 253 H HA 0.119 4.677 4.556 0.004 0.000 0.282 253 H C 1.729 177.083 175.328 0.042 0.000 1.023 253 H CA 0.200 56.262 56.048 0.023 0.000 1.169 253 H CB -0.110 29.660 29.762 0.013 0.000 1.454 253 H HN 0.364 nan 8.280 nan 0.000 0.556 254 E N 1.358 121.615 120.200 0.095 0.000 2.038 254 E HA -0.186 4.166 4.350 0.003 0.000 0.195 254 E C 0.934 177.601 176.600 0.111 0.000 1.000 254 E CA 1.421 57.892 56.400 0.118 0.000 0.803 254 E CB 0.335 30.084 29.700 0.082 0.000 0.750 254 E HN 0.289 nan 8.360 nan 0.000 0.448 255 D N 0.115 120.558 120.400 0.072 0.000 2.123 255 D HA -0.154 4.488 4.640 0.003 0.000 0.196 255 D C 1.798 178.123 176.300 0.041 0.000 0.992 255 D CA 1.382 55.412 54.000 0.049 0.000 0.833 255 D CB -0.392 40.425 40.800 0.028 0.000 0.954 255 D HN 0.319 nan 8.370 nan 0.000 0.455 256 A N 0.570 123.430 122.820 0.068 0.000 1.898 256 A HA -0.121 4.201 4.320 0.003 0.000 0.216 256 A C 2.521 180.123 177.584 0.029 0.000 1.181 256 A CA 1.221 53.295 52.037 0.062 0.000 0.620 256 A CB -0.691 18.378 19.000 0.114 0.000 0.819 256 A HN 0.152 nan 8.150 nan 0.000 0.442 257 V N -0.379 119.558 119.914 0.038 0.000 2.427 257 V HA -0.209 3.913 4.120 0.003 0.000 0.248 257 V C 2.542 178.458 176.094 -0.298 0.000 1.051 257 V CA 1.822 64.087 62.300 -0.059 0.000 1.048 257 V CB -0.808 31.048 31.823 0.055 0.000 0.666 257 V HN 0.356 nan 8.190 nan 0.000 0.456 258 V N 0.033 119.831 119.914 -0.194 0.000 2.332 258 V HA -0.304 3.818 4.120 0.003 0.000 0.248 258 V C 2.504 178.488 176.094 -0.183 0.000 1.055 258 V CA 2.424 64.585 62.300 -0.232 0.000 1.038 258 V CB -0.527 31.310 31.823 0.022 0.000 0.651 258 V HN 0.664 nan 8.190 nan 0.000 0.450 259 E N -0.957 119.189 120.200 -0.090 0.000 2.072 259 E HA -0.263 4.089 4.350 0.003 0.000 0.191 259 E C 2.341 178.910 176.600 -0.053 0.000 0.985 259 E CA 1.658 58.028 56.400 -0.050 0.000 0.801 259 E CB -0.217 29.474 29.700 -0.015 0.000 0.750 259 E HN 0.623 nan 8.360 nan 0.000 0.452 260 C N 1.157 120.423 119.300 -0.057 0.000 2.413 260 C HA -0.160 4.302 4.460 0.003 0.000 0.276 260 C C 2.654 177.561 174.990 -0.138 0.000 1.236 260 C CA 1.539 60.542 59.018 -0.026 0.000 1.735 260 C CB -1.485 26.256 27.740 0.002 0.000 2.031 260 C HN 0.549 nan 8.230 nan 0.000 0.474 261 N N 0.719 119.253 118.700 -0.277 0.000 2.192 261 N HA -0.137 4.605 4.740 0.003 0.000 0.188 261 N C 1.845 177.261 175.510 -0.156 0.000 1.013 261 N CA 2.210 55.082 53.050 -0.297 0.000 0.863 261 N CB -0.171 37.982 38.487 -0.556 0.000 0.990 261 N HN 0.710 nan 8.380 nan 0.000 0.430 262 S N -1.330 114.303 115.700 -0.112 0.000 2.489 262 S HA 0.074 4.546 4.470 0.003 0.000 0.228 262 S C 1.488 176.066 174.600 -0.037 0.000 0.995 262 S CA 0.332 58.498 58.200 -0.056 0.000 0.934 262 S CB 0.005 63.185 63.200 -0.034 0.000 0.771 262 S HN 0.170 nan 8.310 nan 0.000 0.522 263 K N 0.745 121.124 120.400 -0.034 0.000 2.284 263 K HA 0.359 4.681 4.320 0.003 0.000 0.198 263 K C 0.690 177.254 176.600 -0.061 0.000 1.048 263 K CA 0.066 56.353 56.287 -0.000 0.000 0.987 263 K CB -0.190 32.371 32.500 0.102 0.000 0.800 263 K HN 0.423 nan 8.250 nan 0.000 0.486 264 L N 1.751 122.893 121.223 -0.136 0.000 2.439 264 L HA 0.123 4.465 4.340 0.003 0.000 0.259 264 L C 0.451 177.258 176.870 -0.105 0.000 1.129 264 L CA -0.796 53.930 54.840 -0.191 0.000 0.803 264 L CB 0.408 42.311 42.059 -0.260 0.000 1.161 264 L HN -0.005 nan 8.230 nan 0.000 0.462 265 D N 2.741 123.085 120.400 -0.092 0.000 2.363 265 D HA 0.030 4.672 4.640 0.003 0.000 0.263 265 D C -1.510 174.771 176.300 -0.033 0.000 1.258 265 D CA -1.718 52.252 54.000 -0.050 0.000 0.907 265 D CB 1.064 41.838 40.800 -0.043 0.000 1.107 265 D HN 0.170 nan 8.370 nan 0.000 0.495 266 P HA -0.184 nan 4.420 nan 0.000 0.217 266 P C 1.155 178.461 177.300 0.009 0.000 1.148 266 P CA 1.361 64.460 63.100 -0.002 0.000 0.828 266 P CB -0.227 31.474 31.700 0.001 0.000 0.783 267 T N -4.100 110.455 114.554 0.001 0.000 3.035 267 T HA -0.058 4.294 4.350 0.003 0.000 0.268 267 T C 1.642 176.348 174.700 0.010 0.000 1.109 267 T CA 0.873 62.975 62.100 0.003 0.000 1.119 267 T CB -0.462 68.403 68.868 -0.005 0.000 0.900 267 T HN 0.145 nan 8.240 nan 0.000 0.503 268 Q N 0.212 120.020 119.800 0.014 0.000 2.164 268 Q HA 0.218 4.560 4.340 0.003 0.000 0.226 268 Q C -0.357 175.685 176.000 0.069 0.000 0.813 268 Q CA 0.145 55.965 55.803 0.028 0.000 0.978 268 Q CB 1.465 30.209 28.738 0.009 0.000 1.149 268 Q HN 0.416 nan 8.270 nan 0.000 0.489 269 T N 1.337 115.928 114.554 0.062 0.000 2.841 269 T HA 0.390 4.742 4.350 0.003 0.000 0.285 269 T C -0.404 174.359 174.700 0.105 0.000 0.991 269 T CA -0.440 61.702 62.100 0.070 0.000 0.966 269 T CB 1.656 70.522 68.868 -0.003 0.000 0.962 269 T HN 0.065 nan 8.240 nan 0.000 0.438 270 S N 2.300 118.088 115.700 0.147 0.000 2.536 270 S HA 0.820 5.292 4.470 0.003 0.000 0.298 270 S C -1.198 173.528 174.600 0.210 0.000 1.083 270 S CA -0.910 57.389 58.200 0.164 0.000 0.995 270 S CB 1.596 64.902 63.200 0.176 0.000 1.058 270 S HN 0.495 nan 8.310 nan 0.000 0.488 271 F N 2.412 122.373 119.950 0.018 0.000 2.445 271 F HA 0.616 5.145 4.527 0.003 0.000 0.348 271 F C -1.286 174.520 175.800 0.009 0.000 1.125 271 F CA -1.995 56.008 58.000 0.005 0.000 0.983 271 F CB 1.286 40.289 39.000 0.006 0.000 1.198 271 F HN 0.611 nan 8.300 nan 0.000 0.436 272 L N 7.380 128.590 121.223 -0.021 0.000 2.321 272 L HA 0.389 4.731 4.340 0.003 0.000 0.272 272 L C -0.403 176.263 176.870 -0.340 0.000 1.050 272 L CA -0.079 54.659 54.840 -0.170 0.000 0.893 272 L CB 0.094 42.130 42.059 -0.039 0.000 1.272 272 L HN 0.553 nan 8.230 nan 0.000 0.435 273 K N 6.153 126.174 120.400 -0.632 0.000 2.268 273 K HA 0.394 4.716 4.320 0.003 0.000 0.276 273 K C -0.970 175.476 176.600 -0.256 0.000 1.080 273 K CA -0.396 55.570 56.287 -0.536 0.000 0.910 273 K CB 0.509 32.536 32.500 -0.788 0.000 1.163 273 K HN 0.583 nan 8.250 nan 0.000 0.465 274 M N 3.344 122.855 119.600 -0.149 0.000 2.157 274 M HA 0.285 4.767 4.480 0.003 0.000 0.354 274 M C 0.187 176.444 176.300 -0.072 0.000 1.170 274 M CA -0.633 54.608 55.300 -0.098 0.000 1.060 274 M CB 1.641 34.196 32.600 -0.075 0.000 1.615 274 M HN 0.530 nan 8.290 nan 0.000 0.460 275 A N 1.993 124.775 122.820 -0.062 0.000 2.407 275 A HA 0.279 4.601 4.320 0.003 0.000 0.248 275 A C 0.412 177.975 177.584 -0.036 0.000 1.082 275 A CA -0.319 51.691 52.037 -0.044 0.000 0.785 275 A CB 0.096 19.073 19.000 -0.038 0.000 1.020 275 A HN 0.987 nan 8.150 nan 0.000 0.489 276 D N 0.433 120.816 120.400 -0.028 0.000 2.911 276 D HA -0.183 4.459 4.640 0.003 0.000 0.227 276 D C 1.062 177.346 176.300 -0.027 0.000 1.164 276 D CA 1.698 55.684 54.000 -0.024 0.000 0.782 276 D CB -1.625 39.162 40.800 -0.023 0.000 1.094 276 D HN 0.827 nan 8.370 nan 0.000 0.425 277 S N -1.720 113.963 115.700 -0.028 0.000 2.539 277 S HA 0.441 4.913 4.470 0.003 0.000 0.226 277 S C 1.399 175.990 174.600 -0.014 0.000 1.054 277 S CA 0.999 59.181 58.200 -0.030 0.000 0.910 277 S CB 1.218 64.393 63.200 -0.043 0.000 0.818 277 S HN 1.078 nan 8.310 nan 0.000 0.490 278 G N 1.043 109.839 108.800 -0.007 0.000 2.562 278 G HA2 -0.081 3.881 3.960 0.003 0.000 0.250 278 G HA3 -0.081 3.881 3.960 0.003 0.000 0.250 278 G C 0.802 175.703 174.900 0.002 0.000 1.269 278 G CA -0.095 45.014 45.100 0.014 0.000 0.919 278 G HN 1.132 nan 8.290 nan 0.000 0.574 279 G N -1.268 107.546 108.800 0.023 0.000 2.422 279 G HA2 0.243 4.205 3.960 0.003 0.000 0.218 279 G HA3 0.243 4.205 3.960 0.003 0.000 0.218 279 G C 0.817 175.605 174.900 -0.187 0.000 1.140 279 G CA 1.714 46.762 45.100 -0.087 0.000 0.775 279 G HN 0.652 nan 8.290 nan 0.000 0.545 280 Q N 0.007 119.708 119.800 -0.165 0.000 2.700 280 Q HA 0.204 4.546 4.340 0.003 0.000 0.249 280 Q C -2.072 173.862 176.000 -0.109 0.000 1.033 280 Q CA -1.670 54.007 55.803 -0.210 0.000 0.804 280 Q CB 2.145 30.673 28.738 -0.350 0.000 1.164 280 Q HN 0.189 nan 8.270 nan 0.000 0.500 281 P HA -0.213 nan 4.420 nan 0.000 0.218 281 P C 1.399 178.653 177.300 -0.076 0.000 1.148 281 P CA 1.255 64.315 63.100 -0.065 0.000 0.822 281 P CB 0.346 32.015 31.700 -0.051 0.000 0.784 282 Q N -0.069 119.687 119.800 -0.073 0.000 2.364 282 Q HA -0.089 4.253 4.340 0.003 0.000 0.207 282 Q C 1.655 177.618 176.000 -0.061 0.000 0.970 282 Q CA 1.409 57.179 55.803 -0.056 0.000 0.888 282 Q CB -1.043 27.697 28.738 0.003 0.000 0.951 282 Q HN 0.313 nan 8.270 nan 0.000 0.469 283 L N 0.807 121.980 121.223 -0.083 0.000 2.298 283 L HA 0.048 4.390 4.340 0.003 0.000 0.209 283 L C 2.349 179.188 176.870 -0.050 0.000 1.084 283 L CA 1.374 56.172 54.840 -0.069 0.000 0.816 283 L CB -0.212 41.764 42.059 -0.139 0.000 0.967 283 L HN 0.299 nan 8.230 nan 0.000 0.460 284 T N -4.605 109.915 114.554 -0.057 0.000 3.040 284 T HA 0.063 4.415 4.350 0.003 0.000 0.252 284 T C 1.156 175.817 174.700 -0.065 0.000 1.064 284 T CA 0.120 62.193 62.100 -0.045 0.000 1.110 284 T CB 0.288 69.137 68.868 -0.032 0.000 0.921 284 T HN 0.036 nan 8.240 nan 0.000 0.480 285 Q N 1.197 120.939 119.800 -0.097 0.000 2.719 285 Q HA 0.271 4.613 4.340 0.003 0.000 0.376 285 Q C -2.205 173.656 176.000 -0.232 0.000 0.856 285 Q CA -1.612 54.109 55.803 -0.137 0.000 1.038 285 Q CB 1.632 30.308 28.738 -0.104 0.000 1.418 285 Q HN 0.397 nan 8.270 nan 0.000 0.395 286 P HA -0.108 nan 4.420 nan 0.000 0.221 286 P C 1.248 178.040 177.300 -0.845 0.000 1.150 286 P CA 1.057 63.878 63.100 -0.465 0.000 0.800 286 P CB 0.279 31.747 31.700 -0.387 0.000 0.787 287 G N 1.028 109.172 108.800 -1.094 0.000 2.414 287 G HA2 -0.240 3.722 3.960 0.003 0.000 0.215 287 G HA3 -0.240 3.722 3.960 0.003 0.000 0.215 287 G C 1.732 176.415 174.900 -0.361 0.000 1.188 287 G CA 0.858 45.356 45.100 -1.003 0.000 0.783 287 G HN 0.293 nan 8.290 nan 0.000 0.537 288 K N -0.063 120.197 120.400 -0.234 0.000 2.097 288 K HA 0.122 4.444 4.320 0.003 0.000 0.205 288 K C 2.377 178.910 176.600 -0.112 0.000 1.050 288 K CA 0.599 56.816 56.287 -0.116 0.000 0.938 288 K CB -0.255 32.199 32.500 -0.077 0.000 0.718 288 K HN 0.298 nan 8.250 nan 0.000 0.442 289 L N 0.973 122.101 121.223 -0.157 0.000 2.017 289 L HA -0.198 4.144 4.340 0.003 0.000 0.208 289 L C 2.021 178.832 176.870 -0.098 0.000 1.073 289 L CA 1.913 56.680 54.840 -0.121 0.000 0.745 289 L CB -0.630 41.341 42.059 -0.147 0.000 0.894 289 L HN 0.356 nan 8.230 nan 0.000 0.432 290 T N -0.737 113.723 114.554 -0.157 0.000 2.665 290 T HA -0.307 4.045 4.350 0.003 0.000 0.268 290 T C 1.693 176.373 174.700 -0.033 0.000 1.035 290 T CA 1.933 63.989 62.100 -0.073 0.000 1.151 290 T CB -0.217 68.614 68.868 -0.062 0.000 0.862 290 T HN 0.410 nan 8.240 nan 0.000 0.438 291 E N 0.475 120.617 120.200 -0.097 0.000 2.077 291 E HA -0.101 4.251 4.350 0.003 0.000 0.193 291 E C 2.455 178.879 176.600 -0.294 0.000 0.989 291 E CA 0.878 57.147 56.400 -0.219 0.000 0.800 291 E CB -0.186 29.438 29.700 -0.126 0.000 0.746 291 E HN 0.483 nan 8.360 nan 0.000 0.452 292 A N 0.697 123.488 122.820 -0.049 0.000 1.908 292 A HA -0.205 4.117 4.320 0.003 0.000 0.218 292 A C 1.964 179.632 177.584 0.139 0.000 1.181 292 A CA 1.283 53.372 52.037 0.087 0.000 0.627 292 A CB -0.860 18.188 19.000 0.080 0.000 0.818 292 A HN 0.465 nan 8.150 nan 0.000 0.445 293 F N 0.826 120.745 119.950 -0.053 0.000 2.171 293 F HA -0.152 4.376 4.527 0.003 0.000 0.300 293 F C 2.160 177.989 175.800 0.048 0.000 1.090 293 F CA 2.011 60.019 58.000 0.012 0.000 1.293 293 F CB -0.284 38.662 39.000 -0.090 0.000 1.013 293 F HN 0.286 nan 8.300 nan 0.000 0.486 294 K N -0.885 119.440 120.400 -0.124 0.000 2.032 294 K HA -0.244 4.078 4.320 0.003 0.000 0.209 294 K C 2.081 178.597 176.600 -0.140 0.000 1.048 294 K CA 2.069 58.215 56.287 -0.235 0.000 0.927 294 K CB -0.567 31.730 32.500 -0.338 0.000 0.712 294 K HN 0.262 nan 8.250 nan 0.000 0.441 295 Y N -0.367 119.957 120.300 0.040 0.000 2.293 295 Y HA -0.102 4.450 4.550 0.003 0.000 0.291 295 Y C 2.055 177.989 175.900 0.057 0.000 1.137 295 Y CA 0.589 58.714 58.100 0.042 0.000 1.202 295 Y CB -0.776 37.721 38.460 0.061 0.000 0.990 295 Y HN 0.129 nan 8.280 nan 0.000 0.537 296 F N 0.272 120.261 119.950 0.065 0.000 2.102 296 F HA -0.188 4.340 4.527 0.003 0.000 0.298 296 F C 1.909 177.671 175.800 -0.063 0.000 1.105 296 F CA 1.391 59.397 58.000 0.009 0.000 1.239 296 F CB -0.667 38.343 39.000 0.016 0.000 0.991 296 F HN -0.055 nan 8.300 nan 0.000 0.474 297 L N -0.131 120.944 121.223 -0.248 0.000 2.017 297 L HA -0.251 4.091 4.340 0.003 0.000 0.208 297 L C 2.563 179.366 176.870 -0.112 0.000 1.073 297 L CA 1.585 56.272 54.840 -0.256 0.000 0.745 297 L CB -0.904 41.004 42.059 -0.251 0.000 0.894 297 L HN 0.209 nan 8.230 nan 0.000 0.432 298 Q N -0.273 119.499 119.800 -0.046 0.000 2.061 298 Q HA -0.184 4.158 4.340 0.003 0.000 0.204 298 Q C 2.288 178.252 176.000 -0.060 0.000 0.984 298 Q CA 1.612 57.410 55.803 -0.008 0.000 0.846 298 Q CB -0.488 28.295 28.738 0.075 0.000 0.902 298 Q HN 0.623 nan 8.270 nan 0.000 0.421 299 G N 0.442 109.199 108.800 -0.071 0.000 2.443 299 G HA2 -0.214 3.748 3.960 0.003 0.000 0.219 299 G HA3 -0.214 3.748 3.960 0.003 0.000 0.219 299 G C 1.334 176.126 174.900 -0.179 0.000 1.131 299 G CA 0.503 45.544 45.100 -0.098 0.000 0.775 299 G HN 0.196 nan 8.290 nan 0.000 0.547 300 M N -0.165 119.266 119.600 -0.281 0.000 2.296 300 M HA 0.137 4.619 4.480 0.003 0.000 0.265 300 M C 1.940 178.053 176.300 -0.313 0.000 1.064 300 M CA 1.273 56.393 55.300 -0.299 0.000 1.109 300 M CB 0.194 32.602 32.600 -0.321 0.000 1.396 300 M HN 0.408 nan 8.290 nan 0.000 0.430 301 G N -0.860 107.773 108.800 -0.277 0.000 2.159 301 G HA2 -0.196 3.766 3.960 0.003 0.000 0.170 301 G HA3 -0.196 3.766 3.960 0.003 0.000 0.170 301 G C -0.568 174.106 174.900 -0.376 0.000 1.007 301 G CA -0.762 44.152 45.100 -0.310 0.000 0.672 301 G HN 0.339 nan 8.290 nan 0.000 0.507 302 Y N 1.284 121.534 120.300 -0.083 0.000 2.330 302 Y HA 0.678 5.230 4.550 0.003 0.000 0.336 302 Y C 1.143 176.999 175.900 -0.073 0.000 1.036 302 Y CA -1.226 56.827 58.100 -0.079 0.000 1.125 302 Y CB 0.937 39.362 38.460 -0.058 0.000 1.194 302 Y HN 0.069 nan 8.280 nan 0.000 0.469 303 M N 3.233 122.886 119.600 0.089 0.000 2.260 303 M HA 0.330 4.812 4.480 0.003 0.000 0.348 303 M C 0.177 176.494 176.300 0.029 0.000 1.342 303 M CA 0.543 55.866 55.300 0.040 0.000 1.040 303 M CB -0.297 32.317 32.600 0.024 0.000 1.810 303 M HN 0.846 nan 8.290 nan 0.000 0.453 304 A N 0.000 122.838 122.820 0.030 0.000 2.254 304 A HA 0.000 4.322 4.320 0.003 0.000 0.244 304 A CA 0.000 52.052 52.037 0.025 0.000 0.836 304 A CB 0.000 18.999 19.000 -0.002 0.000 0.831 304 A HN 0.000 nan 8.150 nan 0.000 0.486