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 1j8m_1_F DATA FIRST_RESID 3 DATA SEQUENCE LLDNLRDTVR KFLTGSSSYD KAVEDFIKEL QKSLISADVN VKLVFSLTNK DATA SEQUENCE IKERLKNEKP PTYIERREWF IKIVYDELSN LFGGDKEPKV IPDKIPYVIM DATA SEQUENCE LVGVQGTGKT TTAGKLAYFY KKKGFKVGLV GADVYRPAAL EQLQQLGQQI DATA SEQUENCE GVPVYGEPGE KDVVGIAKRG VEKFLSEKME IIIVDTAGRH GYGEEAALLE DATA SEQUENCE EMKNIYEAIK PDEVTLVIDA SIGQKAYDLA SKFNQASKIG TIIITKMDGT DATA SEQUENCE AKGGGALSAV AATGATIKFI GTGEKIDELE VFNPRRFVAR LHHHH 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 3 L HA 0.000 nan 4.340 nan 0.000 0.249 3 L C 0.000 176.917 176.870 0.079 0.000 1.165 3 L CA 0.000 54.890 54.840 0.083 0.000 0.813 3 L CB 0.000 42.147 42.059 0.147 0.000 0.961 4 L N 0.774 122.041 121.223 0.073 0.000 2.093 4 L HA -0.075 4.265 4.340 0.000 0.000 0.208 4 L C 1.598 178.482 176.870 0.023 0.000 1.085 4 L CA 1.708 56.573 54.840 0.042 0.000 0.755 4 L CB -0.514 41.508 42.059 -0.061 0.000 0.904 4 L HN 0.359 nan 8.230 nan 0.000 0.435 5 D N -0.157 120.250 120.400 0.010 0.000 2.219 5 D HA -0.138 4.502 4.640 0.000 0.000 0.205 5 D C 1.881 178.197 176.300 0.027 0.000 0.970 5 D CA 0.836 54.845 54.000 0.015 0.000 0.851 5 D CB -0.145 40.660 40.800 0.009 0.000 0.943 5 D HN 0.271 nan 8.370 nan 0.000 0.488 6 N N -0.005 118.711 118.700 0.026 0.000 2.290 6 N HA 0.003 4.743 4.740 0.000 0.000 0.179 6 N C 1.929 177.448 175.510 0.015 0.000 1.016 6 N CA 0.192 53.253 53.050 0.018 0.000 0.871 6 N CB -0.142 38.350 38.487 0.008 0.000 0.987 6 N HN 0.199 nan 8.380 nan 0.000 0.431 7 L N 0.859 122.099 121.223 0.029 0.000 2.201 7 L HA -0.026 4.314 4.340 0.000 0.000 0.212 7 L C 2.517 179.445 176.870 0.096 0.000 1.105 7 L CA 0.827 55.691 54.840 0.040 0.000 0.775 7 L CB -0.205 41.903 42.059 0.083 0.000 0.913 7 L HN 0.103 nan 8.230 nan 0.000 0.440 8 R N 0.155 120.709 120.500 0.090 0.000 2.081 8 R HA -0.177 4.163 4.340 0.000 0.000 0.235 8 R C 1.746 178.109 176.300 0.106 0.000 1.131 8 R CA 1.884 58.049 56.100 0.109 0.000 0.960 8 R CB -0.160 30.189 30.300 0.081 0.000 0.856 8 R HN 0.378 nan 8.270 nan 0.000 0.436 9 D N -0.676 119.770 120.400 0.076 0.000 2.144 9 D HA -0.097 4.543 4.640 0.000 0.000 0.200 9 D C 1.717 178.069 176.300 0.088 0.000 0.978 9 D CA 1.497 55.539 54.000 0.070 0.000 0.833 9 D CB -0.302 40.525 40.800 0.044 0.000 0.961 9 D HN 0.277 nan 8.370 nan 0.000 0.470 10 T N 0.947 115.548 114.554 0.078 0.000 2.777 10 T HA -0.079 4.271 4.350 0.000 0.000 0.266 10 T C 2.350 177.238 174.700 0.313 0.000 1.040 10 T CA 0.585 62.740 62.100 0.092 0.000 1.141 10 T CB -0.336 68.452 68.868 -0.134 0.000 0.868 10 T HN -0.029 nan 8.240 nan 0.000 0.444 11 V N 1.811 121.926 119.914 0.335 0.000 2.287 11 V HA -0.229 3.891 4.120 0.000 0.000 0.248 11 V C 2.679 178.883 176.094 0.182 0.000 1.053 11 V CA 2.013 64.498 62.300 0.308 0.000 1.027 11 V CB -0.644 31.279 31.823 0.167 0.000 0.646 11 V HN 0.405 nan 8.190 nan 0.000 0.447 12 R N 0.288 120.865 120.500 0.129 0.000 2.091 12 R HA -0.233 4.108 4.340 0.000 0.000 0.238 12 R C 2.342 178.694 176.300 0.086 0.000 1.136 12 R CA 2.040 58.190 56.100 0.084 0.000 0.959 12 R CB -0.218 30.131 30.300 0.082 0.000 0.856 12 R HN 0.472 nan 8.270 nan 0.000 0.437 13 K N -0.523 119.952 120.400 0.126 0.000 2.097 13 K HA -0.141 4.179 4.320 0.000 0.000 0.205 13 K C 1.867 178.536 176.600 0.116 0.000 1.050 13 K CA 1.485 57.836 56.287 0.106 0.000 0.938 13 K CB -0.272 32.292 32.500 0.107 0.000 0.718 13 K HN 0.135 nan 8.250 nan 0.000 0.442 14 F N 1.518 121.505 119.950 0.062 0.000 2.113 14 F HA -0.121 4.406 4.527 0.000 0.000 0.297 14 F C 1.613 177.376 175.800 -0.062 0.000 1.103 14 F CA 1.340 59.338 58.000 -0.003 0.000 1.248 14 F CB -0.067 38.934 39.000 0.000 0.000 0.999 14 F HN -0.125 nan 8.300 nan 0.000 0.475 15 L N -0.255 120.907 121.223 -0.102 0.000 2.217 15 L HA -0.070 4.270 4.340 0.000 0.000 0.211 15 L C 1.182 177.959 176.870 -0.154 0.000 1.107 15 L CA 1.159 55.888 54.840 -0.186 0.000 0.783 15 L CB -1.003 40.986 42.059 -0.116 0.000 0.919 15 L HN 0.203 nan 8.230 nan 0.000 0.442 16 T N -1.574 112.923 114.554 -0.095 0.000 3.945 16 T HA 0.255 4.605 4.350 0.000 0.000 0.306 16 T C 1.251 175.894 174.700 -0.095 0.000 1.475 16 T CA -0.175 61.888 62.100 -0.062 0.000 1.177 16 T CB 0.091 68.951 68.868 -0.014 0.000 1.272 16 T HN 0.311 nan 8.240 nan 0.000 0.930 17 G N 2.072 110.785 108.800 -0.144 0.000 2.684 17 G HA2 -0.244 3.716 3.960 0.000 0.000 0.234 17 G HA3 -0.244 3.716 3.960 0.000 0.000 0.234 17 G C 1.144 175.974 174.900 -0.115 0.000 0.749 17 G CA 0.623 45.625 45.100 -0.164 0.000 0.969 17 G HN 0.664 nan 8.290 nan 0.000 0.568 18 S N -0.004 115.638 115.700 -0.096 0.000 2.521 18 S HA -0.178 4.292 4.470 0.000 0.000 0.246 18 S C 2.310 176.878 174.600 -0.053 0.000 1.059 18 S CA 1.835 59.999 58.200 -0.060 0.000 1.302 18 S CB -0.387 62.783 63.200 -0.049 0.000 1.216 18 S HN 1.050 nan 8.310 nan 0.000 0.421 19 S N 0.942 116.609 115.700 -0.055 0.000 2.552 19 S HA 0.520 4.990 4.470 0.000 0.000 0.271 19 S C 0.352 174.931 174.600 -0.035 0.000 1.168 19 S CA -0.211 57.966 58.200 -0.038 0.000 1.026 19 S CB 0.480 63.662 63.200 -0.030 0.000 1.120 19 S HN 0.770 nan 8.310 nan 0.000 0.514 20 S N -0.261 115.430 115.700 -0.014 0.000 2.569 20 S HA 0.058 4.528 4.470 0.000 0.000 0.274 20 S C 0.621 175.231 174.600 0.016 0.000 1.353 20 S CA -0.191 58.017 58.200 0.014 0.000 1.023 20 S CB -0.430 62.785 63.200 0.026 0.000 0.876 20 S HN 0.734 nan 8.310 nan 0.000 0.540 21 Y N 1.510 121.766 120.300 -0.072 0.000 2.097 21 Y HA -0.197 4.353 4.550 0.000 0.000 0.282 21 Y C 1.862 177.733 175.900 -0.049 0.000 1.152 21 Y CA 2.531 60.584 58.100 -0.078 0.000 1.136 21 Y CB -0.663 37.762 38.460 -0.058 0.000 0.975 21 Y HN 0.736 nan 8.280 nan 0.000 0.498 22 D N -0.064 120.356 120.400 0.034 0.000 2.144 22 D HA -0.175 4.465 4.640 0.000 0.000 0.199 22 D C 2.085 178.323 176.300 -0.102 0.000 0.984 22 D CA 1.459 55.429 54.000 -0.050 0.000 0.834 22 D CB -0.318 40.505 40.800 0.040 0.000 0.955 22 D HN 0.365 nan 8.370 nan 0.000 0.465 23 K N 0.436 120.802 120.400 -0.057 0.000 2.155 23 K HA -0.014 4.306 4.320 0.000 0.000 0.203 23 K C 1.915 178.483 176.600 -0.053 0.000 1.052 23 K CA 0.906 57.166 56.287 -0.046 0.000 0.948 23 K CB 0.063 32.550 32.500 -0.022 0.000 0.728 23 K HN 0.022 nan 8.250 nan 0.000 0.448 24 A N 0.796 123.567 122.820 -0.081 0.000 1.902 24 A HA -0.102 4.218 4.320 0.000 0.000 0.217 24 A C 2.211 179.831 177.584 0.060 0.000 1.181 24 A CA 1.428 53.462 52.037 -0.005 0.000 0.623 24 A CB -0.627 18.284 19.000 -0.148 0.000 0.818 24 A HN 0.156 nan 8.150 nan 0.000 0.443 25 V N 0.054 119.834 119.914 -0.223 0.000 2.343 25 V HA -0.283 3.837 4.120 0.000 0.000 0.247 25 V C 2.461 178.435 176.094 -0.200 0.000 1.051 25 V CA 2.403 64.377 62.300 -0.542 0.000 1.036 25 V CB -0.756 30.584 31.823 -0.806 0.000 0.654 25 V HN 0.652 nan 8.190 nan 0.000 0.451 26 E N -0.342 119.787 120.200 -0.118 0.000 2.051 26 E HA -0.241 4.109 4.350 0.000 0.000 0.192 26 E C 2.018 178.617 176.600 -0.003 0.000 0.991 26 E CA 1.557 57.930 56.400 -0.045 0.000 0.799 26 E CB -0.196 29.483 29.700 -0.037 0.000 0.748 26 E HN 0.574 nan 8.360 nan 0.000 0.449 27 D N 0.140 120.549 120.400 0.014 0.000 2.092 27 D HA -0.180 4.460 4.640 0.000 0.000 0.193 27 D C 1.629 177.960 176.300 0.053 0.000 0.994 27 D CA 0.863 54.883 54.000 0.034 0.000 0.828 27 D CB -0.401 40.432 40.800 0.055 0.000 0.963 27 D HN 0.068 nan 8.370 nan 0.000 0.450 28 F N 1.134 121.055 119.950 -0.048 0.000 2.069 28 F HA -0.196 4.331 4.527 0.000 0.000 0.298 28 F C 2.171 177.941 175.800 -0.050 0.000 1.113 28 F CA 1.137 59.101 58.000 -0.059 0.000 1.214 28 F CB -0.069 38.810 39.000 -0.202 0.000 0.978 28 F HN -0.113 nan 8.300 nan 0.000 0.474 29 I N 0.644 121.321 120.570 0.178 0.000 2.264 29 I HA -0.301 3.869 4.170 0.000 0.000 0.248 29 I C 2.204 178.291 176.117 -0.050 0.000 1.111 29 I CA 1.574 62.923 61.300 0.083 0.000 1.382 29 I CB -1.310 36.751 38.000 0.101 0.000 1.060 29 I HN 0.259 nan 8.210 nan 0.000 0.418 30 K N 0.306 120.678 120.400 -0.047 0.000 2.057 30 K HA -0.160 4.160 4.320 0.000 0.000 0.207 30 K C 1.981 178.524 176.600 -0.095 0.000 1.049 30 K CA 0.978 57.234 56.287 -0.051 0.000 0.931 30 K CB -0.016 32.465 32.500 -0.032 0.000 0.714 30 K HN 0.233 nan 8.250 nan 0.000 0.440 31 E N 0.882 120.988 120.200 -0.156 0.000 2.106 31 E HA -0.153 4.197 4.350 0.000 0.000 0.192 31 E C 2.006 178.460 176.600 -0.243 0.000 0.984 31 E CA 0.628 56.913 56.400 -0.192 0.000 0.806 31 E CB -0.188 29.382 29.700 -0.216 0.000 0.750 31 E HN 0.130 nan 8.360 nan 0.000 0.458 32 L N 1.561 122.574 121.223 -0.351 0.000 1.994 32 L HA -0.217 4.123 4.340 0.000 0.000 0.208 32 L C 2.173 178.965 176.870 -0.130 0.000 1.071 32 L CA 1.886 56.554 54.840 -0.286 0.000 0.745 32 L CB -0.656 41.232 42.059 -0.285 0.000 0.892 32 L HN 0.040 nan 8.230 nan 0.000 0.431 33 Q N -0.548 119.196 119.800 -0.094 0.000 2.061 33 Q HA -0.260 4.080 4.340 0.000 0.000 0.204 33 Q C 2.228 178.209 176.000 -0.031 0.000 0.984 33 Q CA 2.221 58.000 55.803 -0.040 0.000 0.846 33 Q CB -0.174 28.554 28.738 -0.017 0.000 0.902 33 Q HN 0.508 nan 8.270 nan 0.000 0.421 34 K N 0.006 120.379 120.400 -0.045 0.000 2.032 34 K HA -0.105 4.215 4.320 0.000 0.000 0.209 34 K C 2.326 178.908 176.600 -0.029 0.000 1.048 34 K CA 1.575 57.842 56.287 -0.034 0.000 0.927 34 K CB -0.105 32.371 32.500 -0.040 0.000 0.712 34 K HN -0.005 nan 8.250 nan 0.000 0.441 35 S N 1.160 116.833 115.700 -0.045 0.000 2.382 35 S HA -0.062 4.408 4.470 0.000 0.000 0.228 35 S C 1.884 176.487 174.600 0.004 0.000 1.027 35 S CA 0.971 59.155 58.200 -0.025 0.000 0.991 35 S CB -0.168 63.008 63.200 -0.041 0.000 0.823 35 S HN 0.173 nan 8.310 nan 0.000 0.469 36 L N 0.754 121.978 121.223 0.002 0.000 2.072 36 L HA -0.021 4.319 4.340 0.000 0.000 0.205 36 L C 2.163 179.050 176.870 0.028 0.000 1.079 36 L CA 0.962 55.820 54.840 0.030 0.000 0.752 36 L CB -0.484 41.584 42.059 0.014 0.000 0.906 36 L HN 0.288 nan 8.230 nan 0.000 0.436 37 I N -0.641 119.937 120.570 0.013 0.000 2.163 37 I HA -0.321 3.849 4.170 0.000 0.000 0.243 37 I C 2.595 178.718 176.117 0.011 0.000 1.085 37 I CA 1.351 62.658 61.300 0.011 0.000 1.347 37 I CB -0.281 37.722 38.000 0.005 0.000 1.044 37 I HN 0.174 nan 8.210 nan 0.000 0.408 38 S N 0.645 116.350 115.700 0.008 0.000 2.400 38 S HA -0.139 4.331 4.470 0.000 0.000 0.232 38 S C 1.912 176.522 174.600 0.017 0.000 1.025 38 S CA 1.273 59.478 58.200 0.008 0.000 0.993 38 S CB -0.307 62.895 63.200 0.005 0.000 0.808 38 S HN 0.558 nan 8.310 nan 0.000 0.478 39 A N 0.565 123.404 122.820 0.032 0.000 2.259 39 A HA 0.212 4.532 4.320 0.000 0.000 0.208 39 A C 0.738 178.345 177.584 0.039 0.000 1.201 39 A CA 0.580 52.644 52.037 0.046 0.000 0.824 39 A CB -0.379 18.673 19.000 0.086 0.000 0.838 39 A HN 0.361 nan 8.150 nan 0.000 0.485 40 D N -1.849 118.566 120.400 0.024 0.000 2.981 40 D HA -0.132 4.508 4.640 0.000 0.000 0.223 40 D C -0.338 175.976 176.300 0.024 0.000 1.151 40 D CA 0.897 54.905 54.000 0.013 0.000 0.827 40 D CB -1.922 38.877 40.800 -0.002 0.000 1.101 40 D HN 0.211 nan 8.370 nan 0.000 0.426 41 V N 0.838 120.777 119.914 0.041 0.000 2.686 41 V HA 0.153 4.273 4.120 0.000 0.000 0.295 41 V C 1.225 177.332 176.094 0.021 0.000 1.055 41 V CA -0.244 62.088 62.300 0.052 0.000 1.050 41 V CB 1.237 33.101 31.823 0.069 0.000 0.984 41 V HN 0.382 nan 8.190 nan 0.000 0.482 42 N N 2.786 121.490 118.700 0.007 0.000 2.356 42 N HA -0.032 4.708 4.740 0.000 0.000 0.252 42 N C 0.777 176.282 175.510 -0.008 0.000 1.241 42 N CA 0.384 53.423 53.050 -0.019 0.000 0.861 42 N CB 1.138 39.592 38.487 -0.055 0.000 1.075 42 N HN 0.489 nan 8.380 nan 0.000 0.461 43 V N 4.184 124.088 119.914 -0.016 0.000 2.427 43 V HA -0.158 3.962 4.120 0.000 0.000 0.248 43 V C 2.262 178.367 176.094 0.018 0.000 1.051 43 V CA 1.622 63.923 62.300 0.001 0.000 1.048 43 V CB -0.548 31.264 31.823 -0.018 0.000 0.666 43 V HN 0.747 nan 8.190 nan 0.000 0.456 44 K N -0.302 120.084 120.400 -0.023 0.000 2.063 44 K HA -0.142 4.178 4.320 0.000 0.000 0.208 44 K C 2.031 178.667 176.600 0.060 0.000 1.048 44 K CA 1.823 58.106 56.287 -0.007 0.000 0.928 44 K CB -0.341 32.128 32.500 -0.051 0.000 0.713 44 K HN 0.503 nan 8.250 nan 0.000 0.442 45 L N 0.448 121.686 121.223 0.025 0.000 2.093 45 L HA -0.161 4.179 4.340 0.000 0.000 0.208 45 L C 2.419 179.314 176.870 0.042 0.000 1.085 45 L CA 0.659 55.516 54.840 0.028 0.000 0.755 45 L CB -0.541 41.523 42.059 0.008 0.000 0.904 45 L HN -0.069 nan 8.230 nan 0.000 0.435 46 V N -0.168 119.778 119.914 0.054 0.000 2.295 46 V HA -0.323 3.797 4.120 0.000 0.000 0.246 46 V C 2.274 178.424 176.094 0.092 0.000 1.049 46 V CA 2.075 64.406 62.300 0.052 0.000 1.024 46 V CB -0.644 31.210 31.823 0.052 0.000 0.648 46 V HN 0.330 nan 8.190 nan 0.000 0.447 47 F N 1.023 120.956 119.950 -0.029 0.000 2.146 47 F HA -0.168 4.359 4.527 0.000 0.000 0.298 47 F C 2.589 178.375 175.800 -0.023 0.000 1.096 47 F CA 1.869 59.855 58.000 -0.023 0.000 1.275 47 F CB -0.205 38.782 39.000 -0.021 0.000 1.008 47 F HN 0.057 nan 8.300 nan 0.000 0.480 48 S N 0.843 116.642 115.700 0.164 0.000 2.356 48 S HA -0.198 4.272 4.470 0.000 0.000 0.223 48 S C 1.852 176.421 174.600 -0.052 0.000 1.032 48 S CA 1.370 59.595 58.200 0.043 0.000 1.005 48 S CB -0.756 62.484 63.200 0.066 0.000 0.867 48 S HN 0.420 nan 8.310 nan 0.000 0.449 49 L N 2.208 123.408 121.223 -0.039 0.000 1.971 49 L HA -0.182 4.158 4.340 0.000 0.000 0.215 49 L C 2.618 179.429 176.870 -0.098 0.000 1.072 49 L CA 2.679 57.475 54.840 -0.072 0.000 0.758 49 L CB -1.622 40.393 42.059 -0.073 0.000 0.889 49 L HN 0.508 nan 8.230 nan 0.000 0.433 50 T N -3.068 111.425 114.554 -0.101 0.000 2.881 50 T HA -0.138 4.212 4.350 0.000 0.000 0.270 50 T C 1.775 176.382 174.700 -0.154 0.000 1.068 50 T CA 1.364 63.398 62.100 -0.109 0.000 1.131 50 T CB -0.710 68.105 68.868 -0.088 0.000 0.871 50 T HN 0.395 nan 8.240 nan 0.000 0.479 51 N N 1.481 120.040 118.700 -0.235 0.000 2.270 51 N HA -0.001 4.739 4.740 0.000 0.000 0.181 51 N C 1.757 177.190 175.510 -0.130 0.000 1.016 51 N CA 1.137 54.045 53.050 -0.238 0.000 0.870 51 N CB -0.283 38.005 38.487 -0.332 0.000 0.979 51 N HN 0.619 nan 8.380 nan 0.000 0.431 52 K N 1.074 121.409 120.400 -0.109 0.000 2.097 52 K HA 0.043 4.363 4.320 0.000 0.000 0.205 52 K C 1.978 178.528 176.600 -0.084 0.000 1.050 52 K CA 0.625 56.865 56.287 -0.078 0.000 0.938 52 K CB -0.063 32.396 32.500 -0.069 0.000 0.718 52 K HN 0.018 nan 8.250 nan 0.000 0.442 53 I N 1.378 121.885 120.570 -0.105 0.000 2.163 53 I HA -0.307 3.863 4.170 0.000 0.000 0.243 53 I C 2.241 178.323 176.117 -0.057 0.000 1.085 53 I CA 1.508 62.731 61.300 -0.128 0.000 1.347 53 I CB -0.135 37.768 38.000 -0.163 0.000 1.044 53 I HN 0.176 nan 8.210 nan 0.000 0.408 54 K N 0.087 120.471 120.400 -0.027 0.000 2.147 54 K HA -0.237 4.083 4.320 0.000 0.000 0.205 54 K C 2.015 178.624 176.600 0.014 0.000 1.049 54 K CA 1.437 57.731 56.287 0.013 0.000 0.936 54 K CB -0.068 32.424 32.500 -0.013 0.000 0.722 54 K HN 0.227 nan 8.250 nan 0.000 0.446 55 E N 1.092 121.286 120.200 -0.011 0.000 2.051 55 E HA -0.095 4.255 4.350 0.000 0.000 0.189 55 E C 1.864 178.477 176.600 0.022 0.000 0.979 55 E CA 1.012 57.413 56.400 0.002 0.000 0.803 55 E CB 0.173 29.864 29.700 -0.014 0.000 0.761 55 E HN 0.100 nan 8.360 nan 0.000 0.451 56 R N 0.216 120.719 120.500 0.005 0.000 2.096 56 R HA -0.133 4.207 4.340 0.000 0.000 0.240 56 R C 2.396 178.745 176.300 0.081 0.000 1.139 56 R CA 1.424 57.536 56.100 0.021 0.000 0.952 56 R CB -0.669 29.601 30.300 -0.049 0.000 0.854 56 R HN 0.303 nan 8.270 nan 0.000 0.436 57 L N 1.761 123.035 121.223 0.084 0.000 2.127 57 L HA -0.217 4.123 4.340 0.000 0.000 0.211 57 L C 2.380 179.348 176.870 0.163 0.000 1.089 57 L CA 1.844 56.787 54.840 0.172 0.000 0.757 57 L CB -0.448 41.734 42.059 0.205 0.000 0.899 57 L HN 0.290 nan 8.230 nan 0.000 0.434 58 K N -1.444 119.020 120.400 0.107 0.000 2.186 58 K HA -0.067 4.253 4.320 0.000 0.000 0.202 58 K C 1.399 178.047 176.600 0.079 0.000 1.052 58 K CA 1.070 57.408 56.287 0.085 0.000 0.965 58 K CB -0.063 32.471 32.500 0.056 0.000 0.746 58 K HN 0.217 nan 8.250 nan 0.000 0.457 59 N N 0.952 119.702 118.700 0.082 0.000 2.392 59 N HA -0.002 4.738 4.740 0.000 0.000 0.177 59 N C -0.466 175.106 175.510 0.103 0.000 1.066 59 N CA 0.523 53.619 53.050 0.076 0.000 0.895 59 N CB 0.547 39.070 38.487 0.060 0.000 0.988 59 N HN 0.359 nan 8.380 nan 0.000 0.457 60 E N 1.778 122.081 120.200 0.171 0.000 2.255 60 E HA 0.083 4.433 4.350 0.000 0.000 0.245 60 E C -0.250 176.511 176.600 0.269 0.000 0.909 60 E CA -0.669 55.875 56.400 0.241 0.000 0.747 60 E CB 1.241 31.164 29.700 0.371 0.000 1.215 60 E HN 0.079 nan 8.360 nan 0.000 0.424 61 K N 2.220 122.647 120.400 0.046 0.000 2.180 61 K HA 0.312 4.632 4.320 0.000 0.000 0.251 61 K C -2.585 173.726 176.600 -0.481 0.000 1.014 61 K CA -1.641 54.593 56.287 -0.088 0.000 0.913 61 K CB -0.063 32.374 32.500 -0.104 0.000 1.008 61 K HN 0.026 nan 8.250 nan 0.000 0.490 62 P HA 0.250 nan 4.420 nan 0.000 0.271 62 P C -2.471 174.360 177.300 -0.782 0.000 1.216 62 P CA -1.207 61.115 63.100 -1.297 0.000 0.776 62 P CB -0.392 30.944 31.700 -0.606 0.000 0.881 63 P HA 0.007 nan 4.420 nan 0.000 0.269 63 P C 0.032 177.188 177.300 -0.241 0.000 1.217 63 P CA 0.117 62.978 63.100 -0.399 0.000 0.783 63 P CB -0.095 31.415 31.700 -0.317 0.000 0.898 64 T N -0.630 113.839 114.554 -0.142 0.000 2.937 64 T HA 0.004 4.354 4.350 0.000 0.000 0.316 64 T C 0.144 174.839 174.700 -0.008 0.000 1.079 64 T CA 0.315 62.326 62.100 -0.148 0.000 1.131 64 T CB -0.524 68.245 68.868 -0.165 0.000 1.000 64 T HN 0.552 nan 8.240 nan 0.000 0.549 65 Y N -1.380 118.882 120.300 -0.065 0.000 4.539 65 Y HA -0.179 4.371 4.550 0.000 0.000 0.310 65 Y C 0.640 176.530 175.900 -0.017 0.000 1.063 65 Y CA 0.464 58.543 58.100 -0.035 0.000 1.767 65 Y CB -1.450 36.996 38.460 -0.024 0.000 0.963 65 Y HN 0.604 nan 8.280 nan 0.000 0.425 66 I N 3.054 123.667 120.570 0.073 0.000 2.371 66 I HA 0.134 4.304 4.170 0.000 0.000 0.290 66 I C 0.779 176.939 176.117 0.070 0.000 1.028 66 I CA -0.628 60.726 61.300 0.091 0.000 1.345 66 I CB 0.773 38.807 38.000 0.057 0.000 1.407 66 I HN 0.152 nan 8.210 nan 0.000 0.501 67 E N 5.361 125.637 120.200 0.125 0.000 2.422 67 E HA 0.107 4.457 4.350 0.000 0.000 0.260 67 E C 0.869 177.564 176.600 0.158 0.000 1.108 67 E CA -0.269 56.193 56.400 0.104 0.000 0.943 67 E CB 0.900 30.670 29.700 0.117 0.000 0.961 67 E HN 0.356 nan 8.360 nan 0.000 0.443 68 R N 1.076 121.633 120.500 0.095 0.000 2.092 68 R HA -0.092 4.248 4.340 0.000 0.000 0.231 68 R C 2.113 178.651 176.300 0.396 0.000 1.119 68 R CA 1.180 57.363 56.100 0.138 0.000 0.970 68 R CB -0.010 30.167 30.300 -0.204 0.000 0.864 68 R HN 0.394 nan 8.270 nan 0.000 0.440 69 R N 0.233 120.937 120.500 0.339 0.000 2.093 69 R HA -0.039 4.301 4.340 0.000 0.000 0.224 69 R C 2.008 178.561 176.300 0.422 0.000 1.101 69 R CA 0.754 57.127 56.100 0.454 0.000 0.979 69 R CB 0.021 30.359 30.300 0.063 0.000 0.877 69 R HN 0.192 nan 8.270 nan 0.000 0.441 70 E N 0.172 120.549 120.200 0.294 0.000 2.085 70 E HA -0.258 4.092 4.350 0.000 0.000 0.194 70 E C 1.619 178.400 176.600 0.303 0.000 0.994 70 E CA 0.951 57.518 56.400 0.279 0.000 0.801 70 E CB -0.211 29.692 29.700 0.338 0.000 0.743 70 E HN 0.527 nan 8.360 nan 0.000 0.453 71 W N 0.423 121.813 121.300 0.151 0.000 2.418 71 W HA -0.199 4.461 4.660 -0.000 0.000 0.292 71 W C 1.947 178.512 176.519 0.076 0.000 1.213 71 W CA 0.607 58.016 57.345 0.106 0.000 1.283 71 W CB -0.304 29.219 29.460 0.104 0.000 1.119 71 W HN 0.013 nan 8.180 nan 0.000 0.542 72 F N 1.817 121.778 119.950 0.019 0.000 2.069 72 F HA -0.285 4.242 4.527 0.000 0.000 0.298 72 F C 2.125 177.634 175.800 -0.485 0.000 1.113 72 F CA 2.041 59.901 58.000 -0.233 0.000 1.214 72 F CB -0.938 37.970 39.000 -0.154 0.000 0.978 72 F HN -0.298 nan 8.300 nan 0.000 0.474 73 I N 0.912 121.205 120.570 -0.461 0.000 2.361 73 I HA -0.261 3.909 4.170 0.000 0.000 0.251 73 I C 2.424 178.022 176.117 -0.865 0.000 1.133 73 I CA 1.269 62.090 61.300 -0.798 0.000 1.413 73 I CB -1.417 36.202 38.000 -0.634 0.000 1.073 73 I HN 0.248 nan 8.210 nan 0.000 0.424 74 K N 1.680 121.769 120.400 -0.519 0.000 2.057 74 K HA -0.128 4.192 4.320 0.000 0.000 0.207 74 K C 2.076 178.388 176.600 -0.481 0.000 1.049 74 K CA 1.420 57.489 56.287 -0.364 0.000 0.931 74 K CB -0.292 32.068 32.500 -0.234 0.000 0.714 74 K HN 0.275 nan 8.250 nan 0.000 0.440 75 I N 0.706 120.852 120.570 -0.707 0.000 2.252 75 I HA -0.237 3.933 4.170 0.000 0.000 0.245 75 I C 2.328 178.127 176.117 -0.531 0.000 1.102 75 I CA 0.497 61.423 61.300 -0.623 0.000 1.385 75 I CB -0.082 37.502 38.000 -0.694 0.000 1.064 75 I HN -0.129 nan 8.210 nan 0.000 0.414 76 V N 0.498 119.974 119.914 -0.730 0.000 2.233 76 V HA -0.333 3.787 4.120 0.000 0.000 0.247 76 V C 2.333 178.271 176.094 -0.261 0.000 1.050 76 V CA 2.060 64.025 62.300 -0.559 0.000 1.010 76 V CB -0.893 30.485 31.823 -0.743 0.000 0.637 76 V HN 0.277 nan 8.190 nan 0.000 0.444 77 Y N 0.715 120.874 120.300 -0.235 0.000 2.114 77 Y HA -0.227 4.323 4.550 0.000 0.000 0.282 77 Y C 2.533 178.363 175.900 -0.116 0.000 1.165 77 Y CA 1.188 59.212 58.100 -0.127 0.000 1.148 77 Y CB -1.203 37.215 38.460 -0.069 0.000 0.972 77 Y HN 0.332 nan 8.280 nan 0.000 0.504 78 D N -0.195 120.204 120.400 -0.002 0.000 2.149 78 D HA -0.131 4.509 4.640 0.000 0.000 0.198 78 D C 1.885 178.147 176.300 -0.063 0.000 0.990 78 D CA 1.247 55.226 54.000 -0.035 0.000 0.839 78 D CB -0.073 40.669 40.800 -0.096 0.000 0.948 78 D HN 0.393 nan 8.370 nan 0.000 0.460 79 E N -0.020 120.111 120.200 -0.115 0.000 2.299 79 E HA 0.039 4.389 4.350 0.000 0.000 0.193 79 E C 2.409 178.927 176.600 -0.136 0.000 0.998 79 E CA -0.076 56.251 56.400 -0.122 0.000 0.851 79 E CB 0.063 29.673 29.700 -0.150 0.000 0.795 79 E HN 0.349 nan 8.360 nan 0.000 0.492 80 L N 0.705 121.855 121.223 -0.122 0.000 2.056 80 L HA -0.147 4.193 4.340 0.000 0.000 0.207 80 L C 2.624 179.347 176.870 -0.246 0.000 1.078 80 L CA 1.116 55.825 54.840 -0.219 0.000 0.749 80 L CB -0.359 41.662 42.059 -0.063 0.000 0.901 80 L HN 0.100 nan 8.230 nan 0.000 0.433 81 S N 0.229 115.907 115.700 -0.036 0.000 2.370 81 S HA -0.233 4.237 4.470 0.000 0.000 0.226 81 S C 1.655 176.266 174.600 0.018 0.000 1.033 81 S CA 2.041 60.272 58.200 0.052 0.000 1.011 81 S CB -0.408 62.826 63.200 0.057 0.000 0.852 81 S HN 0.505 nan 8.310 nan 0.000 0.457 82 N N 0.521 119.203 118.700 -0.031 0.000 2.166 82 N HA -0.095 4.645 4.740 0.000 0.000 0.186 82 N C 1.697 177.184 175.510 -0.038 0.000 1.019 82 N CA 1.210 54.248 53.050 -0.020 0.000 0.856 82 N CB -0.272 38.193 38.487 -0.037 0.000 0.993 82 N HN 0.298 nan 8.380 nan 0.000 0.426 83 L N 0.127 121.258 121.223 -0.153 0.000 2.083 83 L HA -0.083 4.257 4.340 0.000 0.000 0.209 83 L C 0.778 177.598 176.870 -0.082 0.000 1.083 83 L CA 1.664 56.377 54.840 -0.210 0.000 0.752 83 L CB -0.294 41.482 42.059 -0.471 0.000 0.899 83 L HN 0.079 nan 8.230 nan 0.000 0.433 84 F N -0.251 119.764 119.950 0.109 0.000 2.732 84 F HA 0.461 4.988 4.527 -0.000 0.000 0.303 84 F C 1.820 177.714 175.800 0.156 0.000 1.110 84 F CA -0.015 58.072 58.000 0.146 0.000 1.355 84 F CB -0.131 39.008 39.000 0.231 0.000 1.081 84 F HN 0.187 nan 8.300 nan 0.000 0.565 85 G N -1.166 107.775 108.800 0.234 0.000 2.367 85 G HA2 0.228 4.188 3.960 0.000 0.000 0.181 85 G HA3 0.228 4.188 3.960 0.000 0.000 0.181 85 G C 0.608 175.573 174.900 0.108 0.000 1.000 85 G CA -0.122 45.082 45.100 0.175 0.000 0.693 85 G HN 0.927 nan 8.290 nan 0.000 0.480 86 G N -0.259 108.595 108.800 0.091 0.000 2.756 86 G HA2 0.282 4.242 3.960 0.000 0.000 0.678 86 G HA3 0.282 4.242 3.960 0.000 0.000 0.678 86 G C -0.538 174.375 174.900 0.022 0.000 1.349 86 G CA 0.473 45.600 45.100 0.045 0.000 0.847 86 G HN 1.278 nan 8.290 nan 0.000 0.548 87 D N 0.673 121.078 120.400 0.008 0.000 2.368 87 D HA 0.406 5.046 4.640 0.000 0.000 0.268 87 D C 0.420 176.712 176.300 -0.013 0.000 1.298 87 D CA 0.848 54.842 54.000 -0.010 0.000 0.938 87 D CB 0.144 40.943 40.800 -0.002 0.000 1.101 87 D HN 0.693 nan 8.370 nan 0.000 0.509 88 K N 3.260 123.638 120.400 -0.036 0.000 2.557 88 K HA 0.254 4.574 4.320 0.000 0.000 0.257 88 K C -1.634 174.937 176.600 -0.049 0.000 0.933 88 K CA -0.680 55.593 56.287 -0.024 0.000 0.820 88 K CB 1.450 33.950 32.500 0.000 0.000 1.330 88 K HN 0.153 nan 8.250 nan 0.000 0.432 89 E N 4.726 124.905 120.200 -0.034 0.000 2.145 89 E HA 0.390 4.740 4.350 0.000 0.000 0.262 89 E C -2.320 174.259 176.600 -0.036 0.000 0.883 89 E CA -2.065 54.309 56.400 -0.043 0.000 0.748 89 E CB 1.212 30.896 29.700 -0.027 0.000 1.140 89 E HN 0.359 nan 8.360 nan 0.000 0.417 90 P HA 0.125 nan 4.420 nan 0.000 0.273 90 P C -0.801 176.468 177.300 -0.052 0.000 1.250 90 P CA -0.417 62.647 63.100 -0.060 0.000 0.793 90 P CB 0.592 32.220 31.700 -0.119 0.000 1.011 91 K N 1.052 121.434 120.400 -0.030 0.000 2.263 91 K HA 0.236 4.556 4.320 0.000 0.000 0.282 91 K C 0.663 177.264 176.600 0.001 0.000 1.089 91 K CA -0.422 55.864 56.287 -0.001 0.000 0.907 91 K CB 0.040 32.550 32.500 0.016 0.000 1.148 91 K HN 0.275 nan 8.250 nan 0.000 0.470 92 V N 2.282 122.216 119.914 0.035 0.000 3.643 92 V HA 0.293 4.413 4.120 0.000 0.000 0.280 92 V C 0.370 176.645 176.094 0.301 0.000 1.351 92 V CA -0.261 62.107 62.300 0.114 0.000 1.073 92 V CB 0.142 31.996 31.823 0.052 0.000 0.863 92 V HN 0.480 nan 8.190 nan 0.000 0.436 93 I N 4.055 124.741 120.570 0.194 0.000 2.330 93 I HA 0.513 4.683 4.170 0.000 0.000 0.289 93 I C -2.463 173.639 176.117 -0.024 0.000 1.001 93 I CA -2.688 58.731 61.300 0.198 0.000 1.193 93 I CB 1.061 39.217 38.000 0.258 0.000 1.345 93 I HN 0.152 nan 8.210 nan 0.000 0.461 94 P HA 0.156 nan 4.420 nan 0.000 0.271 94 P C -0.211 176.980 177.300 -0.181 0.000 1.216 94 P CA -0.072 62.714 63.100 -0.522 0.000 0.776 94 P CB 0.873 31.818 31.700 -1.259 0.000 0.881 95 D N 0.592 120.939 120.400 -0.087 0.000 2.424 95 D HA 0.106 4.746 4.640 0.000 0.000 0.220 95 D C 0.126 176.449 176.300 0.037 0.000 1.150 95 D CA -0.157 53.849 54.000 0.010 0.000 0.831 95 D CB 0.099 40.914 40.800 0.026 0.000 0.981 95 D HN 0.288 nan 8.370 nan 0.000 0.500 96 K N 0.385 120.815 120.400 0.050 0.000 2.397 96 K HA 0.566 4.886 4.320 0.000 0.000 0.253 96 K C -1.774 174.900 176.600 0.123 0.000 0.932 96 K CA -0.884 55.467 56.287 0.107 0.000 0.795 96 K CB 1.333 33.930 32.500 0.163 0.000 1.159 96 K HN -0.078 nan 8.250 nan 0.000 0.424 97 I N 5.316 125.945 120.570 0.100 0.000 2.499 97 I HA 0.383 4.553 4.170 0.000 0.000 0.288 97 I C -2.091 174.069 176.117 0.072 0.000 1.048 97 I CA -1.835 59.522 61.300 0.096 0.000 1.062 97 I CB 1.959 40.025 38.000 0.110 0.000 1.238 97 I HN 0.666 nan 8.210 nan 0.000 0.426 98 P HA 0.279 nan 4.420 nan 0.000 0.278 98 P C -1.750 175.608 177.300 0.097 0.000 1.258 98 P CA -0.383 62.755 63.100 0.064 0.000 0.811 98 P CB 1.002 32.724 31.700 0.036 0.000 1.063 99 Y N 0.235 120.479 120.300 -0.094 0.000 2.326 99 Y HA 0.372 4.922 4.550 -0.000 0.000 0.329 99 Y C -0.942 174.884 175.900 -0.123 0.000 0.973 99 Y CA -0.736 57.291 58.100 -0.121 0.000 1.162 99 Y CB 1.538 39.880 38.460 -0.196 0.000 1.147 99 Y HN 0.042 nan 8.280 nan 0.000 0.456 100 V N 7.970 127.686 119.914 -0.330 0.000 2.394 100 V HA 0.412 4.532 4.120 0.000 0.000 0.282 100 V C -0.233 175.686 176.094 -0.291 0.000 1.031 100 V CA -0.551 61.610 62.300 -0.230 0.000 0.881 100 V CB 1.203 32.924 31.823 -0.169 0.000 0.982 100 V HN 0.612 nan 8.190 nan 0.000 0.451 101 I N 5.725 126.221 120.570 -0.122 0.000 2.410 101 I HA 0.451 4.621 4.170 0.000 0.000 0.286 101 I C -0.147 175.977 176.117 0.012 0.000 1.009 101 I CA -0.248 61.027 61.300 -0.041 0.000 1.111 101 I CB 1.620 39.663 38.000 0.072 0.000 1.262 101 I HN 0.594 nan 8.210 nan 0.000 0.443 102 M N 7.802 127.423 119.600 0.035 0.000 2.080 102 M HA 0.493 4.973 4.480 0.000 0.000 0.350 102 M C -1.537 174.812 176.300 0.081 0.000 1.173 102 M CA -0.406 54.932 55.300 0.063 0.000 1.052 102 M CB 0.797 33.450 32.600 0.088 0.000 1.577 102 M HN 0.491 nan 8.290 nan 0.000 0.455 103 L N 6.532 127.789 121.223 0.057 0.000 2.292 103 L HA 0.661 5.001 4.340 0.000 0.000 0.284 103 L C -0.268 176.612 176.870 0.016 0.000 1.065 103 L CA -0.783 54.077 54.840 0.034 0.000 0.806 103 L CB 1.274 43.346 42.059 0.022 0.000 1.175 103 L HN 0.658 nan 8.230 nan 0.000 0.431 104 V N -0.117 119.781 119.914 -0.028 0.000 3.160 104 V HA 1.108 5.228 4.120 0.000 0.000 0.310 104 V C -0.178 175.850 176.094 -0.110 0.000 1.181 104 V CA -0.285 61.988 62.300 -0.045 0.000 1.047 104 V CB 1.704 33.510 31.823 -0.029 0.000 1.068 104 V HN 0.922 nan 8.190 nan 0.000 0.441 105 G N -0.288 108.452 108.800 -0.100 0.000 2.336 105 G HA2 0.577 4.537 3.960 0.000 0.000 0.300 105 G HA3 0.577 4.537 3.960 0.000 0.000 0.300 105 G C -0.837 173.987 174.900 -0.127 0.000 1.375 105 G CA 0.001 45.017 45.100 -0.140 0.000 0.885 105 G HN 2.117 nan 8.290 nan 0.000 0.599 106 V N -1.225 118.563 119.914 -0.209 0.000 3.185 106 V HA 0.540 4.660 4.120 0.000 0.000 0.305 106 V C 0.684 176.719 176.094 -0.097 0.000 1.090 106 V CA -0.628 61.543 62.300 -0.216 0.000 1.107 106 V CB 1.071 32.633 31.823 -0.435 0.000 1.061 106 V HN 0.793 nan 8.190 nan 0.000 0.480 107 Q N 1.752 121.513 119.800 -0.065 0.000 2.304 107 Q HA 0.171 4.511 4.340 0.000 0.000 0.315 107 Q C 1.017 177.015 176.000 -0.004 0.000 1.075 107 Q CA 1.661 57.451 55.803 -0.021 0.000 0.988 107 Q CB -0.044 28.677 28.738 -0.028 0.000 1.146 107 Q HN 1.818 nan 8.270 nan 0.000 0.383 108 G N 2.818 111.621 108.800 0.006 0.000 2.438 108 G HA2 -0.225 3.735 3.960 0.000 0.000 0.272 108 G HA3 -0.225 3.735 3.960 0.000 0.000 0.272 108 G C 0.320 175.236 174.900 0.026 0.000 0.991 108 G CA 0.495 45.603 45.100 0.014 0.000 1.348 108 G HN 0.740 nan 8.290 nan 0.000 0.483 109 T N -1.259 113.304 114.554 0.014 0.000 3.339 109 T HA 0.527 4.877 4.350 0.000 0.000 0.292 109 T C 1.678 176.376 174.700 -0.004 0.000 1.012 109 T CA 0.797 62.907 62.100 0.017 0.000 0.937 109 T CB 0.674 69.546 68.868 0.007 0.000 1.164 109 T HN 2.274 nan 8.240 nan 0.000 0.509 110 G N 2.692 111.489 108.800 -0.005 0.000 2.323 110 G HA2 -0.310 3.650 3.960 0.000 0.000 0.292 110 G HA3 -0.310 3.650 3.960 0.000 0.000 0.292 110 G C -0.137 174.752 174.900 -0.019 0.000 1.040 110 G CA 0.493 45.584 45.100 -0.014 0.000 0.942 110 G HN 1.036 nan 8.290 nan 0.000 0.506 111 K N -0.671 119.721 120.400 -0.014 0.000 2.354 111 K HA 0.709 5.029 4.320 0.000 0.000 0.257 111 K C 0.751 177.347 176.600 -0.008 0.000 1.062 111 K CA -0.140 56.139 56.287 -0.014 0.000 0.971 111 K CB 1.279 33.770 32.500 -0.016 0.000 1.305 111 K HN -0.017 nan 8.250 nan 0.000 0.449 112 T N 1.033 115.583 114.554 -0.006 0.000 2.989 112 T HA 0.001 4.351 4.350 0.000 0.000 0.250 112 T C 1.299 175.996 174.700 -0.005 0.000 0.981 112 T CA 0.412 62.511 62.100 -0.001 0.000 0.980 112 T CB 0.234 69.102 68.868 -0.000 0.000 1.133 112 T HN 0.569 nan 8.240 nan 0.000 0.489 113 T N 2.425 116.971 114.554 -0.014 0.000 2.737 113 T HA -0.107 4.243 4.350 0.000 0.000 0.265 113 T C 2.232 176.914 174.700 -0.030 0.000 1.038 113 T CA 1.814 63.900 62.100 -0.023 0.000 1.144 113 T CB -0.681 68.169 68.868 -0.029 0.000 0.866 113 T HN 0.353 nan 8.240 nan 0.000 0.434 114 T N 2.271 116.805 114.554 -0.033 0.000 2.665 114 T HA -0.116 4.234 4.350 0.000 0.000 0.268 114 T C 2.394 177.072 174.700 -0.037 0.000 1.035 114 T CA 1.314 63.385 62.100 -0.048 0.000 1.151 114 T CB -0.653 68.188 68.868 -0.045 0.000 0.862 114 T HN 0.443 nan 8.240 nan 0.000 0.438 115 A N 1.332 124.145 122.820 -0.011 0.000 1.940 115 A HA 0.089 4.409 4.320 0.000 0.000 0.219 115 A C 2.634 180.233 177.584 0.026 0.000 1.176 115 A CA 1.897 53.941 52.037 0.012 0.000 0.631 115 A CB -1.321 17.693 19.000 0.023 0.000 0.814 115 A HN 0.533 nan 8.150 nan 0.000 0.446 116 G N -0.645 108.167 108.800 0.020 0.000 2.403 116 G HA2 -0.163 3.797 3.960 0.000 0.000 0.216 116 G HA3 -0.163 3.797 3.960 0.000 0.000 0.216 116 G C 1.677 176.610 174.900 0.056 0.000 1.154 116 G CA 0.926 46.049 45.100 0.038 0.000 0.784 116 G HN 0.547 nan 8.290 nan 0.000 0.538 117 K N -0.563 119.840 120.400 0.006 0.000 2.057 117 K HA 0.037 4.357 4.320 0.000 0.000 0.206 117 K C 2.346 178.956 176.600 0.017 0.000 1.050 117 K CA 0.686 56.972 56.287 -0.002 0.000 0.935 117 K CB -0.247 32.209 32.500 -0.072 0.000 0.715 117 K HN 0.235 nan 8.250 nan 0.000 0.439 118 L N 1.075 122.267 121.223 -0.051 0.000 2.056 118 L HA -0.101 4.239 4.340 0.000 0.000 0.207 118 L C 2.175 179.141 176.870 0.160 0.000 1.078 118 L CA 1.650 56.444 54.840 -0.077 0.000 0.749 118 L CB -0.622 41.395 42.059 -0.071 0.000 0.901 118 L HN 0.098 nan 8.230 nan 0.000 0.433 119 A N -1.635 121.286 122.820 0.169 0.000 1.930 119 A HA -0.278 4.043 4.320 0.000 0.000 0.217 119 A C 2.290 180.001 177.584 0.212 0.000 1.175 119 A CA 1.667 53.822 52.037 0.198 0.000 0.627 119 A CB -1.126 17.944 19.000 0.116 0.000 0.815 119 A HN 0.588 nan 8.150 nan 0.000 0.443 120 Y N -0.678 119.665 120.300 0.071 0.000 2.128 120 Y HA -0.265 4.286 4.550 0.001 0.000 0.284 120 Y C 2.025 177.960 175.900 0.057 0.000 1.154 120 Y CA 2.201 60.334 58.100 0.054 0.000 1.149 120 Y CB -0.599 37.880 38.460 0.032 0.000 0.976 120 Y HN 0.359 nan 8.280 nan 0.000 0.505 121 F N -0.395 119.562 119.950 0.010 0.000 2.091 121 F HA -0.330 4.197 4.527 0.000 0.000 0.299 121 F C 1.718 177.408 175.800 -0.183 0.000 1.103 121 F CA 2.017 59.918 58.000 -0.166 0.000 1.228 121 F CB -0.905 37.869 39.000 -0.377 0.000 0.984 121 F HN 0.111 nan 8.300 nan 0.000 0.477 122 Y N 0.254 120.607 120.300 0.089 0.000 2.337 122 Y HA -0.050 4.500 4.550 0.000 0.000 0.293 122 Y C 2.472 178.416 175.900 0.073 0.000 1.123 122 Y CA 1.410 59.550 58.100 0.067 0.000 1.201 122 Y CB -0.762 37.741 38.460 0.072 0.000 1.011 122 Y HN 0.061 nan 8.280 nan 0.000 0.545 123 K N 0.785 121.247 120.400 0.104 0.000 2.057 123 K HA -0.199 4.121 4.320 0.000 0.000 0.207 123 K C 2.013 178.535 176.600 -0.130 0.000 1.049 123 K CA 1.469 57.755 56.287 -0.002 0.000 0.931 123 K CB -0.054 32.408 32.500 -0.065 0.000 0.714 123 K HN 0.148 nan 8.250 nan 0.000 0.440 124 K N 0.194 120.418 120.400 -0.294 0.000 2.097 124 K HA -0.105 4.215 4.320 0.000 0.000 0.206 124 K C 1.630 178.080 176.600 -0.250 0.000 1.049 124 K CA 1.087 57.171 56.287 -0.339 0.000 0.933 124 K CB 0.114 32.331 32.500 -0.471 0.000 0.717 124 K HN -0.021 nan 8.250 nan 0.000 0.442 125 K N -0.499 119.766 120.400 -0.224 0.000 2.574 125 K HA -0.020 4.300 4.320 0.000 0.000 0.193 125 K C 1.049 177.510 176.600 -0.232 0.000 1.035 125 K CA 0.835 57.030 56.287 -0.152 0.000 0.982 125 K CB -0.125 32.407 32.500 0.054 0.000 0.795 125 K HN 0.443 nan 8.250 nan 0.000 0.491 126 G N 0.320 108.997 108.800 -0.206 0.000 2.141 126 G HA2 -0.248 3.712 3.960 0.000 0.000 0.231 126 G HA3 -0.248 3.712 3.960 0.000 0.000 0.231 126 G C -0.050 174.663 174.900 -0.312 0.000 0.984 126 G CA -0.380 44.561 45.100 -0.264 0.000 0.660 126 G HN 0.190 nan 8.290 nan 0.000 0.525 127 F N 0.511 120.441 119.950 -0.032 0.000 2.370 127 F HA 0.650 5.177 4.527 0.000 0.000 0.319 127 F C 0.918 176.700 175.800 -0.030 0.000 1.129 127 F CA -0.548 57.441 58.000 -0.019 0.000 1.109 127 F CB 0.864 39.867 39.000 0.005 0.000 1.262 127 F HN -0.282 nan 8.300 nan 0.000 0.534 128 K N 1.976 122.489 120.400 0.189 0.000 2.253 128 K HA 0.480 4.800 4.320 0.000 0.000 0.277 128 K C -0.930 175.691 176.600 0.036 0.000 1.053 128 K CA -0.267 56.065 56.287 0.075 0.000 0.892 128 K CB 1.245 33.773 32.500 0.046 0.000 1.102 128 K HN 0.304 nan 8.250 nan 0.000 0.469 129 V N 1.118 121.021 119.914 -0.019 0.000 2.715 129 V HA 0.708 4.828 4.120 0.000 0.000 0.310 129 V C 0.489 176.412 176.094 -0.285 0.000 1.054 129 V CA -1.032 61.210 62.300 -0.097 0.000 0.928 129 V CB 2.186 34.003 31.823 -0.010 0.000 1.007 129 V HN 0.823 nan 8.190 nan 0.000 0.437 130 G N 2.589 111.075 108.800 -0.523 0.000 2.542 130 G HA2 0.712 4.672 3.960 0.000 0.000 0.311 130 G HA3 0.712 4.672 3.960 0.000 0.000 0.311 130 G C -1.494 173.045 174.900 -0.601 0.000 1.298 130 G CA -0.614 43.811 45.100 -1.125 0.000 0.973 130 G HN 0.570 nan 8.290 nan 0.000 0.487 131 L N 1.554 122.638 121.223 -0.232 0.000 2.307 131 L HA 0.526 4.867 4.340 0.000 0.000 0.284 131 L C -0.407 176.659 176.870 0.326 0.000 1.023 131 L CA -1.016 53.863 54.840 0.064 0.000 0.810 131 L CB 2.210 44.312 42.059 0.072 0.000 1.231 131 L HN 0.181 nan 8.230 nan 0.000 0.423 132 V N 2.183 122.261 119.914 0.274 0.000 2.357 132 V HA 0.408 4.528 4.120 0.000 0.000 0.284 132 V C 0.595 176.789 176.094 0.167 0.000 1.018 132 V CA -0.571 61.904 62.300 0.293 0.000 0.841 132 V CB 1.409 33.387 31.823 0.257 0.000 0.991 132 V HN 0.873 nan 8.190 nan 0.000 0.437 133 G N 3.299 112.185 108.800 0.143 0.000 2.857 133 G HA2 0.500 4.460 3.960 0.000 0.000 0.326 133 G HA3 0.500 4.460 3.960 0.000 0.000 0.326 133 G C 0.462 175.382 174.900 0.033 0.000 0.950 133 G CA 0.289 45.427 45.100 0.063 0.000 1.400 133 G HN 0.992 nan 8.290 nan 0.000 0.473 134 A N 2.370 125.204 122.820 0.023 0.000 2.630 134 A HA 0.320 4.640 4.320 0.000 0.000 0.290 134 A C 0.514 178.054 177.584 -0.073 0.000 1.267 134 A CA -0.296 51.732 52.037 -0.015 0.000 0.950 134 A CB 0.251 19.258 19.000 0.012 0.000 1.144 134 A HN 0.442 nan 8.150 nan 0.000 0.527 135 D N 1.178 121.537 120.400 -0.069 0.000 2.494 135 D HA 0.224 4.864 4.640 0.000 0.000 0.217 135 D C 1.026 177.236 176.300 -0.149 0.000 1.153 135 D CA 0.155 54.100 54.000 -0.091 0.000 0.954 135 D CB 0.770 41.552 40.800 -0.029 0.000 1.034 135 D HN 0.231 nan 8.370 nan 0.000 0.518 136 V N 1.382 121.098 119.914 -0.330 0.000 3.621 136 V HA 0.179 4.299 4.120 0.000 0.000 0.285 136 V C 1.221 177.154 176.094 -0.268 0.000 1.346 136 V CA 0.236 62.347 62.300 -0.316 0.000 1.104 136 V CB -1.338 30.272 31.823 -0.354 0.000 0.913 136 V HN 0.346 nan 8.190 nan 0.000 0.432 137 Y N 2.317 122.609 120.300 -0.015 0.000 2.153 137 Y HA 0.186 4.736 4.550 0.000 0.000 0.289 137 Y C 1.778 177.666 175.900 -0.021 0.000 1.119 137 Y CA 0.254 58.340 58.100 -0.022 0.000 1.116 137 Y CB 0.035 38.477 38.460 -0.031 0.000 1.004 137 Y HN 0.269 nan 8.280 nan 0.000 0.501 138 R N 2.692 123.261 120.500 0.115 0.000 2.442 138 R HA 0.072 4.412 4.340 0.000 0.000 0.291 138 R C -2.353 173.958 176.300 0.017 0.000 1.069 138 R CA -1.269 54.862 56.100 0.051 0.000 1.022 138 R CB -0.046 30.275 30.300 0.035 0.000 0.976 138 R HN 0.113 nan 8.270 nan 0.000 0.443 139 P HA -0.045 nan 4.420 nan 0.000 0.222 139 P C 0.873 178.168 177.300 -0.009 0.000 1.157 139 P CA 0.910 64.008 63.100 -0.003 0.000 0.816 139 P CB 0.213 31.915 31.700 0.003 0.000 0.813 140 A N 0.751 123.569 122.820 -0.003 0.000 1.969 140 A HA 0.060 4.380 4.320 0.000 0.000 0.218 140 A C 2.438 180.018 177.584 -0.007 0.000 1.169 140 A CA 1.647 53.681 52.037 -0.005 0.000 0.635 140 A CB -1.466 17.533 19.000 -0.002 0.000 0.810 140 A HN 0.200 nan 8.150 nan 0.000 0.445 141 A N -0.002 122.815 122.820 -0.006 0.000 1.903 141 A HA -0.171 4.149 4.320 0.000 0.000 0.219 141 A C 2.139 179.717 177.584 -0.010 0.000 1.191 141 A CA 1.962 53.995 52.037 -0.006 0.000 0.638 141 A CB -0.743 18.253 19.000 -0.007 0.000 0.823 141 A HN 0.731 nan 8.150 nan 0.000 0.451 142 L N 0.241 121.453 121.223 -0.019 0.000 1.989 142 L HA -0.194 4.146 4.340 0.000 0.000 0.211 142 L C 2.356 179.216 176.870 -0.017 0.000 1.071 142 L CA 2.659 57.486 54.840 -0.022 0.000 0.749 142 L CB -0.798 41.237 42.059 -0.040 0.000 0.890 142 L HN 0.585 nan 8.230 nan 0.000 0.431 143 E N -0.838 119.351 120.200 -0.018 0.000 2.058 143 E HA -0.348 4.002 4.350 0.000 0.000 0.194 143 E C 2.076 178.672 176.600 -0.007 0.000 0.997 143 E CA 1.513 57.905 56.400 -0.014 0.000 0.801 143 E CB -0.367 29.325 29.700 -0.013 0.000 0.746 143 E HN 0.703 nan 8.360 nan 0.000 0.450 144 Q N 1.093 120.890 119.800 -0.006 0.000 2.061 144 Q HA -0.202 4.138 4.340 0.000 0.000 0.204 144 Q C 2.328 178.329 176.000 0.002 0.000 0.984 144 Q CA 1.251 57.052 55.803 -0.003 0.000 0.846 144 Q CB -0.130 28.605 28.738 -0.004 0.000 0.902 144 Q HN 0.315 nan 8.270 nan 0.000 0.421 145 L N 0.294 121.520 121.223 0.005 0.000 2.017 145 L HA -0.261 4.079 4.340 0.000 0.000 0.208 145 L C 2.556 179.440 176.870 0.022 0.000 1.073 145 L CA 1.934 56.784 54.840 0.017 0.000 0.745 145 L CB -0.427 41.647 42.059 0.025 0.000 0.894 145 L HN 0.476 nan 8.230 nan 0.000 0.432 146 Q N -0.874 118.935 119.800 0.015 0.000 2.096 146 Q HA -0.297 4.043 4.340 0.000 0.000 0.204 146 Q C 2.167 178.178 176.000 0.018 0.000 0.982 146 Q CA 1.773 57.587 55.803 0.017 0.000 0.850 146 Q CB -0.116 28.624 28.738 0.002 0.000 0.901 146 Q HN 0.571 nan 8.270 nan 0.000 0.422 147 Q N 0.235 120.041 119.800 0.010 0.000 2.050 147 Q HA -0.149 4.191 4.340 0.000 0.000 0.202 147 Q C 2.210 178.218 176.000 0.013 0.000 0.980 147 Q CA 1.078 56.886 55.803 0.009 0.000 0.840 147 Q CB -0.100 28.639 28.738 0.002 0.000 0.898 147 Q HN 0.391 nan 8.270 nan 0.000 0.424 148 L N -0.305 120.925 121.223 0.012 0.000 1.990 148 L HA -0.235 4.106 4.340 0.000 0.000 0.213 148 L C 2.425 179.315 176.870 0.035 0.000 1.072 148 L CA 1.469 56.318 54.840 0.015 0.000 0.755 148 L CB -1.048 41.019 42.059 0.012 0.000 0.889 148 L HN 0.395 nan 8.230 nan 0.000 0.432 149 G N -0.984 107.842 108.800 0.043 0.000 2.476 149 G HA2 -0.380 3.580 3.960 0.000 0.000 0.218 149 G HA3 -0.380 3.580 3.960 0.000 0.000 0.218 149 G C 1.481 176.413 174.900 0.054 0.000 1.164 149 G CA 1.057 46.191 45.100 0.056 0.000 0.768 149 G HN 0.337 nan 8.290 nan 0.000 0.560 150 Q N -0.215 119.611 119.800 0.044 0.000 2.096 150 Q HA -0.133 4.208 4.340 0.000 0.000 0.204 150 Q C 2.510 178.533 176.000 0.038 0.000 0.982 150 Q CA 2.093 57.919 55.803 0.038 0.000 0.850 150 Q CB -0.347 28.408 28.738 0.027 0.000 0.901 150 Q HN 0.560 nan 8.270 nan 0.000 0.422 151 Q N -0.062 119.759 119.800 0.035 0.000 2.230 151 Q HA -0.033 4.307 4.340 0.000 0.000 0.202 151 Q C 1.497 177.533 176.000 0.059 0.000 0.963 151 Q CA 1.564 57.388 55.803 0.034 0.000 0.866 151 Q CB -0.001 28.747 28.738 0.016 0.000 0.931 151 Q HN 0.723 nan 8.270 nan 0.000 0.452 152 I N -5.391 115.228 120.570 0.082 0.000 4.082 152 I HA 0.511 4.681 4.170 0.000 0.000 0.337 152 I C 0.835 177.016 176.117 0.106 0.000 1.352 152 I CA 0.313 61.698 61.300 0.141 0.000 1.097 152 I CB 0.197 38.337 38.000 0.234 0.000 1.048 152 I HN 0.142 nan 8.210 nan 0.000 0.393 153 G N 2.136 110.979 108.800 0.072 0.000 2.246 153 G HA2 -0.181 3.779 3.960 0.000 0.000 0.273 153 G HA3 -0.181 3.779 3.960 0.000 0.000 0.273 153 G C -0.218 174.710 174.900 0.047 0.000 1.055 153 G CA 0.296 45.428 45.100 0.053 0.000 0.851 153 G HN 0.350 nan 8.290 nan 0.000 0.500 154 V N 0.786 120.731 119.914 0.052 0.000 2.735 154 V HA 0.643 4.763 4.120 0.000 0.000 0.310 154 V C -1.987 174.135 176.094 0.046 0.000 1.061 154 V CA -1.776 60.543 62.300 0.031 0.000 0.913 154 V CB 2.479 34.319 31.823 0.030 0.000 1.005 154 V HN 0.153 nan 8.190 nan 0.000 0.428 155 P HA 0.357 nan 4.420 nan 0.000 0.279 155 P C -1.082 176.359 177.300 0.234 0.000 1.239 155 P CA -0.227 62.965 63.100 0.153 0.000 0.789 155 P CB 1.120 32.968 31.700 0.246 0.000 0.933 156 V N 4.141 124.217 119.914 0.270 0.000 2.444 156 V HA 0.238 4.358 4.120 0.000 0.000 0.294 156 V C -0.618 175.654 176.094 0.296 0.000 1.022 156 V CA -0.719 61.746 62.300 0.275 0.000 0.850 156 V CB 1.123 33.024 31.823 0.129 0.000 0.992 156 V HN 0.441 nan 8.190 nan 0.000 0.426 157 Y N 3.690 124.137 120.300 0.246 0.000 2.313 157 Y HA 0.753 5.303 4.550 0.000 0.000 0.332 157 Y C 0.439 176.352 175.900 0.022 0.000 1.071 157 Y CA 0.116 58.227 58.100 0.017 0.000 1.169 157 Y CB 1.566 39.896 38.460 -0.216 0.000 1.192 157 Y HN 0.732 nan 8.280 nan 0.000 0.487 158 G N 4.567 112.936 108.800 -0.718 0.000 2.732 158 G HA2 0.372 4.332 3.960 0.000 0.000 0.296 158 G HA3 0.372 4.332 3.960 0.000 0.000 0.296 158 G C -1.956 172.635 174.900 -0.514 0.000 1.448 158 G CA -0.968 43.873 45.100 -0.433 0.000 0.911 158 G HN 0.581 nan 8.290 nan 0.000 0.528 159 E N 1.851 121.874 120.200 -0.296 0.000 2.256 159 E HA 0.289 4.639 4.350 0.000 0.000 0.243 159 E C -2.419 174.108 176.600 -0.121 0.000 0.925 159 E CA -1.608 54.671 56.400 -0.203 0.000 0.748 159 E CB 2.036 31.674 29.700 -0.104 0.000 1.206 159 E HN 0.195 nan 8.360 nan 0.000 0.428 160 P HA -0.060 nan 4.420 nan 0.000 0.262 160 P C 0.943 178.209 177.300 -0.057 0.000 1.182 160 P CA 0.829 63.883 63.100 -0.076 0.000 0.761 160 P CB 0.607 32.266 31.700 -0.069 0.000 0.795 161 G N 1.615 110.387 108.800 -0.047 0.000 2.228 161 G HA2 -0.321 3.640 3.960 0.000 0.000 0.270 161 G HA3 -0.321 3.640 3.960 0.000 0.000 0.270 161 G C 0.343 175.222 174.900 -0.035 0.000 0.976 161 G CA 0.537 45.617 45.100 -0.034 0.000 0.636 161 G HN 0.673 nan 8.290 nan 0.000 0.542 162 E N 0.498 120.671 120.200 -0.045 0.000 2.392 162 E HA 0.552 4.902 4.350 0.000 0.000 0.264 162 E C 1.093 177.661 176.600 -0.054 0.000 1.024 162 E CA 0.278 56.654 56.400 -0.039 0.000 0.903 162 E CB 0.455 30.134 29.700 -0.036 0.000 0.963 162 E HN 0.325 nan 8.360 nan 0.000 0.432 163 K N 2.192 122.566 120.400 -0.042 0.000 2.438 163 K HA 0.089 4.410 4.320 0.000 0.000 0.206 163 K C -0.592 175.975 176.600 -0.054 0.000 1.081 163 K CA -0.084 56.167 56.287 -0.060 0.000 1.053 163 K CB 0.585 33.082 32.500 -0.005 0.000 0.908 163 K HN 0.448 nan 8.250 nan 0.000 0.556 164 D N 1.975 122.357 120.400 -0.030 0.000 2.383 164 D HA -0.040 4.600 4.640 0.000 0.000 0.245 164 D C 0.997 177.275 176.300 -0.038 0.000 1.263 164 D CA -0.042 53.948 54.000 -0.017 0.000 0.936 164 D CB 1.096 41.895 40.800 -0.001 0.000 1.053 164 D HN -0.116 nan 8.370 nan 0.000 0.507 165 V N 4.353 124.226 119.914 -0.069 0.000 2.407 165 V HA -0.222 3.898 4.120 0.000 0.000 0.248 165 V C 1.833 177.915 176.094 -0.020 0.000 1.055 165 V CA 1.822 64.077 62.300 -0.074 0.000 1.049 165 V CB -0.073 31.683 31.823 -0.113 0.000 0.662 165 V HN 0.491 nan 8.190 nan 0.000 0.455 166 V N 1.093 121.006 119.914 -0.002 0.000 2.427 166 V HA -0.077 4.043 4.120 0.000 0.000 0.248 166 V C 2.751 178.845 176.094 -0.000 0.000 1.051 166 V CA 1.996 64.300 62.300 0.006 0.000 1.048 166 V CB -1.448 30.384 31.823 0.015 0.000 0.666 166 V HN 0.644 nan 8.190 nan 0.000 0.456 167 G N -0.093 108.708 108.800 0.001 0.000 2.394 167 G HA2 -0.149 3.811 3.960 0.000 0.000 0.215 167 G HA3 -0.149 3.811 3.960 0.000 0.000 0.215 167 G C 1.571 176.481 174.900 0.017 0.000 1.165 167 G CA 0.749 45.851 45.100 0.003 0.000 0.784 167 G HN 0.470 nan 8.290 nan 0.000 0.535 168 I N 1.496 122.088 120.570 0.036 0.000 2.163 168 I HA -0.219 3.951 4.170 0.000 0.000 0.243 168 I C 3.301 179.465 176.117 0.077 0.000 1.085 168 I CA 1.164 62.524 61.300 0.099 0.000 1.347 168 I CB -0.262 37.782 38.000 0.074 0.000 1.044 168 I HN 0.239 nan 8.210 nan 0.000 0.408 169 A N 0.555 123.394 122.820 0.031 0.000 1.902 169 A HA -0.258 4.062 4.320 0.000 0.000 0.217 169 A C 2.331 179.893 177.584 -0.037 0.000 1.181 169 A CA 2.056 54.100 52.037 0.012 0.000 0.623 169 A CB -0.462 18.544 19.000 0.009 0.000 0.818 169 A HN 0.331 nan 8.150 nan 0.000 0.443 170 K N -0.438 119.936 120.400 -0.044 0.000 2.062 170 K HA -0.033 4.287 4.320 0.000 0.000 0.205 170 K C 2.231 178.755 176.600 -0.128 0.000 1.051 170 K CA 1.135 57.378 56.287 -0.073 0.000 0.941 170 K CB -0.130 32.338 32.500 -0.054 0.000 0.719 170 K HN 0.428 nan 8.250 nan 0.000 0.440 171 R N -0.662 119.755 120.500 -0.139 0.000 2.075 171 R HA -0.025 4.315 4.340 0.000 0.000 0.232 171 R C 2.428 178.374 176.300 -0.590 0.000 1.126 171 R CA 1.325 57.265 56.100 -0.267 0.000 0.963 171 R CB -0.476 29.727 30.300 -0.162 0.000 0.858 171 R HN 0.346 nan 8.270 nan 0.000 0.435 172 G N 0.518 108.924 108.800 -0.656 0.000 2.402 172 G HA2 -0.202 3.758 3.960 0.000 0.000 0.216 172 G HA3 -0.202 3.758 3.960 0.000 0.000 0.216 172 G C 1.478 176.108 174.900 -0.451 0.000 1.162 172 G CA 0.576 45.117 45.100 -0.932 0.000 0.777 172 G HN 0.103 nan 8.290 nan 0.000 0.539 173 V N 0.927 120.731 119.914 -0.183 0.000 2.261 173 V HA -0.211 3.909 4.120 0.000 0.000 0.246 173 V C 2.645 178.679 176.094 -0.101 0.000 1.047 173 V CA 2.410 64.677 62.300 -0.055 0.000 1.015 173 V CB -0.437 31.360 31.823 -0.043 0.000 0.642 173 V HN 0.653 nan 8.190 nan 0.000 0.446 174 E N 0.296 120.399 120.200 -0.161 0.000 2.097 174 E HA -0.316 4.034 4.350 0.000 0.000 0.196 174 E C 2.345 178.841 176.600 -0.174 0.000 1.000 174 E CA 1.837 58.153 56.400 -0.141 0.000 0.804 174 E CB -0.207 29.407 29.700 -0.143 0.000 0.740 174 E HN 0.532 nan 8.360 nan 0.000 0.454 175 K N -0.275 119.927 120.400 -0.329 0.000 2.026 175 K HA -0.152 4.168 4.320 0.000 0.000 0.208 175 K C 1.963 178.432 176.600 -0.218 0.000 1.048 175 K CA 1.411 57.487 56.287 -0.353 0.000 0.929 175 K CB -0.235 31.882 32.500 -0.638 0.000 0.713 175 K HN 0.138 nan 8.250 nan 0.000 0.439 176 F N 1.662 121.544 119.950 -0.113 0.000 2.171 176 F HA -0.090 4.437 4.527 -0.000 0.000 0.300 176 F C 2.182 177.958 175.800 -0.040 0.000 1.090 176 F CA 0.797 58.765 58.000 -0.053 0.000 1.293 176 F CB -0.542 38.436 39.000 -0.038 0.000 1.013 176 F HN -0.022 nan 8.300 nan 0.000 0.486 177 L N -1.373 119.923 121.223 0.121 0.000 2.131 177 L HA -0.202 4.138 4.340 0.000 0.000 0.210 177 L C 2.358 179.251 176.870 0.038 0.000 1.092 177 L CA 1.094 55.968 54.840 0.058 0.000 0.759 177 L CB -0.706 41.361 42.059 0.012 0.000 0.903 177 L HN 0.028 nan 8.230 nan 0.000 0.435 178 S N -0.697 115.013 115.700 0.017 0.000 2.461 178 S HA -0.092 4.378 4.470 0.000 0.000 0.228 178 S C 1.585 176.206 174.600 0.034 0.000 1.005 178 S CA 0.690 58.895 58.200 0.009 0.000 0.942 178 S CB -0.037 63.149 63.200 -0.024 0.000 0.776 178 S HN 0.446 nan 8.310 nan 0.000 0.514 179 E N 0.860 121.104 120.200 0.073 0.000 2.502 179 E HA 0.055 4.405 4.350 0.000 0.000 0.194 179 E C -0.109 176.543 176.600 0.087 0.000 1.062 179 E CA 0.027 56.486 56.400 0.098 0.000 0.867 179 E CB 0.171 29.976 29.700 0.175 0.000 0.888 179 E HN 0.046 nan 8.360 nan 0.000 0.510 180 K N 0.123 120.568 120.400 0.075 0.000 3.192 180 K HA -0.166 4.154 4.320 0.000 0.000 0.278 180 K C -0.145 176.490 176.600 0.059 0.000 1.164 180 K CA 0.603 56.924 56.287 0.057 0.000 0.816 180 K CB -1.596 30.930 32.500 0.042 0.000 1.256 180 K HN 0.217 nan 8.250 nan 0.000 0.497 181 M N 0.719 120.361 119.600 0.070 0.000 2.252 181 M HA -0.032 4.448 4.480 0.000 0.000 0.329 181 M C 1.819 178.138 176.300 0.031 0.000 1.101 181 M CA 1.020 56.337 55.300 0.028 0.000 1.117 181 M CB 0.029 32.608 32.600 -0.035 0.000 1.563 181 M HN 0.119 nan 8.290 nan 0.000 0.445 182 E N 1.734 121.960 120.200 0.044 0.000 2.127 182 E HA 0.188 4.538 4.350 0.000 0.000 0.191 182 E C -0.028 176.573 176.600 0.001 0.000 0.964 182 E CA 0.642 57.086 56.400 0.074 0.000 0.832 182 E CB 0.416 30.236 29.700 0.201 0.000 0.790 182 E HN 0.535 nan 8.360 nan 0.000 0.465 183 I N 1.771 122.303 120.570 -0.063 0.000 2.433 183 I HA 0.345 4.515 4.170 0.000 0.000 0.292 183 I C -0.697 175.344 176.117 -0.127 0.000 1.001 183 I CA -0.656 60.550 61.300 -0.157 0.000 1.119 183 I CB 1.814 39.591 38.000 -0.372 0.000 1.289 183 I HN -0.086 nan 8.210 nan 0.000 0.438 184 I N 7.126 127.641 120.570 -0.091 0.000 2.439 184 I HA 0.405 4.575 4.170 0.000 0.000 0.285 184 I C -0.563 175.533 176.117 -0.036 0.000 1.021 184 I CA -0.266 60.986 61.300 -0.079 0.000 1.091 184 I CB 1.841 39.835 38.000 -0.009 0.000 1.242 184 I HN 0.361 nan 8.210 nan 0.000 0.439 185 I N 6.907 127.465 120.570 -0.020 0.000 2.339 185 I HA 0.366 4.536 4.170 0.000 0.000 0.290 185 I C -0.530 175.620 176.117 0.055 0.000 0.994 185 I CA -0.814 60.501 61.300 0.024 0.000 1.191 185 I CB 1.570 39.594 38.000 0.041 0.000 1.343 185 I HN 0.168 nan 8.210 nan 0.000 0.458 186 V N 4.903 124.849 119.914 0.053 0.000 2.357 186 V HA 0.239 4.359 4.120 0.000 0.000 0.284 186 V C -0.408 175.717 176.094 0.052 0.000 1.018 186 V CA -0.549 61.790 62.300 0.064 0.000 0.841 186 V CB 1.611 33.465 31.823 0.051 0.000 0.991 186 V HN 0.603 nan 8.190 nan 0.000 0.437 187 D N 3.879 124.310 120.400 0.052 0.000 2.313 187 D HA 0.541 5.182 4.640 0.000 0.000 0.239 187 D C 0.122 176.436 176.300 0.022 0.000 1.142 187 D CA 0.200 54.221 54.000 0.034 0.000 0.847 187 D CB 1.356 42.175 40.800 0.031 0.000 1.082 187 D HN 0.767 nan 8.370 nan 0.000 0.480 188 T N 0.278 114.843 114.554 0.019 0.000 2.906 188 T HA 0.816 5.166 4.350 0.000 0.000 0.295 188 T C 0.001 174.712 174.700 0.018 0.000 1.075 188 T CA -0.283 61.825 62.100 0.014 0.000 1.005 188 T CB 1.841 70.726 68.868 0.030 0.000 1.136 188 T HN 0.208 nan 8.240 nan 0.000 0.498 189 A N 1.190 124.034 122.820 0.039 0.000 2.039 189 A HA 1.031 5.351 4.320 0.000 0.000 0.205 189 A C 0.950 178.578 177.584 0.074 0.000 2.297 189 A CA 0.134 52.201 52.037 0.051 0.000 1.472 189 A CB -0.068 18.970 19.000 0.064 0.000 1.030 189 A HN 2.288 nan 8.150 nan 0.000 0.511 190 G N -1.722 107.169 108.800 0.152 0.000 2.318 190 G HA2 0.357 4.317 3.960 0.000 0.000 0.302 190 G HA3 0.357 4.317 3.960 0.000 0.000 0.302 190 G C -0.616 174.292 174.900 0.013 0.000 1.633 190 G CA -0.552 44.612 45.100 0.107 0.000 0.965 190 G HN 0.294 nan 8.290 nan 0.000 0.698 191 R N -0.206 120.233 120.500 -0.102 0.000 2.317 191 R HA 0.152 4.492 4.340 0.000 0.000 0.208 191 R C 0.320 176.311 176.300 -0.515 0.000 0.914 191 R CA 0.427 56.299 56.100 -0.379 0.000 1.060 191 R CB -0.056 29.945 30.300 -0.498 0.000 1.015 191 R HN 0.686 nan 8.270 nan 0.000 0.498 192 H N -1.573 117.426 119.070 -0.119 0.000 2.651 192 H HA 0.546 5.102 4.556 0.000 0.000 0.353 192 H C 0.523 175.761 175.328 -0.150 0.000 1.178 192 H CA -0.200 55.779 56.048 -0.114 0.000 1.224 192 H CB 1.681 31.385 29.762 -0.097 0.000 1.702 192 H HN 0.093 nan 8.280 nan 0.000 0.550 193 G N -0.419 108.387 108.800 0.011 0.000 2.613 193 G HA2 0.255 4.215 3.960 0.000 0.000 0.303 193 G HA3 0.255 4.215 3.960 0.000 0.000 0.303 193 G C -1.180 173.653 174.900 -0.111 0.000 1.312 193 G CA -0.598 44.452 45.100 -0.083 0.000 1.036 193 G HN 0.455 nan 8.290 nan 0.000 0.513 194 Y N -0.280 120.037 120.300 0.028 0.000 2.425 194 Y HA 0.366 4.916 4.550 0.000 0.000 0.331 194 Y C 1.517 177.431 175.900 0.024 0.000 1.157 194 Y CA 1.471 59.582 58.100 0.019 0.000 1.372 194 Y CB 1.258 39.724 38.460 0.011 0.000 1.253 194 Y HN 0.937 nan 8.280 nan 0.000 0.536 195 G N 1.903 110.799 108.800 0.161 0.000 2.238 195 G HA2 -0.241 3.719 3.960 0.000 0.000 0.217 195 G HA3 -0.241 3.719 3.960 0.000 0.000 0.217 195 G C 0.299 175.224 174.900 0.041 0.000 0.996 195 G CA 0.017 45.173 45.100 0.093 0.000 0.632 195 G HN 0.637 nan 8.290 nan 0.000 0.503 196 E N 0.271 120.481 120.200 0.017 0.000 2.989 196 E HA 0.386 4.736 4.350 0.000 0.000 0.207 196 E C 1.038 177.564 176.600 -0.123 0.000 0.989 196 E CA -0.194 56.165 56.400 -0.067 0.000 1.186 196 E CB 0.566 30.246 29.700 -0.034 0.000 1.141 196 E HN 0.421 nan 8.360 nan 0.000 0.454 197 E N 1.495 121.660 120.200 -0.058 0.000 2.058 197 E HA -0.233 4.118 4.350 0.000 0.000 0.194 197 E C 2.108 178.668 176.600 -0.066 0.000 0.997 197 E CA 1.685 58.057 56.400 -0.047 0.000 0.801 197 E CB -0.085 29.612 29.700 -0.004 0.000 0.746 197 E HN 0.382 nan 8.360 nan 0.000 0.450 198 A N 0.869 123.644 122.820 -0.075 0.000 1.908 198 A HA -0.154 4.167 4.320 0.000 0.000 0.218 198 A C 2.351 179.873 177.584 -0.103 0.000 1.181 198 A CA 2.024 54.016 52.037 -0.074 0.000 0.627 198 A CB -0.847 18.113 19.000 -0.067 0.000 0.818 198 A HN 0.305 nan 8.150 nan 0.000 0.445 199 A N -0.947 121.759 122.820 -0.190 0.000 1.968 199 A HA 0.127 4.447 4.320 0.000 0.000 0.217 199 A C 2.099 179.589 177.584 -0.157 0.000 1.169 199 A CA 1.446 53.336 52.037 -0.246 0.000 0.638 199 A CB -0.508 18.156 19.000 -0.560 0.000 0.812 199 A HN 0.615 nan 8.150 nan 0.000 0.446 200 L N -0.038 121.101 121.223 -0.140 0.000 1.976 200 L HA -0.117 4.223 4.340 0.000 0.000 0.209 200 L C 2.332 179.203 176.870 0.001 0.000 1.071 200 L CA 1.768 56.596 54.840 -0.019 0.000 0.746 200 L CB -0.485 41.555 42.059 -0.032 0.000 0.890 200 L HN 0.395 nan 8.230 nan 0.000 0.432 201 L N -0.253 120.964 121.223 -0.009 0.000 1.989 201 L HA -0.265 4.075 4.340 0.000 0.000 0.211 201 L C 2.671 179.543 176.870 0.004 0.000 1.071 201 L CA 2.007 56.856 54.840 0.015 0.000 0.749 201 L CB -0.963 41.100 42.059 0.008 0.000 0.890 201 L HN 0.552 nan 8.230 nan 0.000 0.431 202 E N 0.916 121.107 120.200 -0.015 0.000 2.065 202 E HA -0.356 3.994 4.350 0.000 0.000 0.201 202 E C 1.991 178.602 176.600 0.018 0.000 1.016 202 E CA 2.105 58.500 56.400 -0.008 0.000 0.818 202 E CB -0.333 29.354 29.700 -0.021 0.000 0.749 202 E HN 0.559 nan 8.360 nan 0.000 0.453 203 E N -0.084 120.135 120.200 0.032 0.000 2.267 203 E HA -0.198 4.152 4.350 0.000 0.000 0.197 203 E C 2.086 178.732 176.600 0.076 0.000 0.998 203 E CA 1.167 57.605 56.400 0.064 0.000 0.830 203 E CB -0.110 29.646 29.700 0.092 0.000 0.751 203 E HN 0.456 nan 8.360 nan 0.000 0.491 204 M N -0.075 119.566 119.600 0.068 0.000 2.476 204 M HA -0.063 4.417 4.480 0.000 0.000 0.262 204 M C 2.147 178.508 176.300 0.103 0.000 1.079 204 M CA 0.822 56.175 55.300 0.087 0.000 1.104 204 M CB 0.126 32.779 32.600 0.089 0.000 1.409 204 M HN -0.066 nan 8.290 nan 0.000 0.467 205 K N 0.655 121.100 120.400 0.075 0.000 2.097 205 K HA -0.139 4.181 4.320 0.000 0.000 0.206 205 K C 1.300 177.982 176.600 0.136 0.000 1.049 205 K CA 1.560 57.899 56.287 0.087 0.000 0.933 205 K CB 0.080 32.604 32.500 0.041 0.000 0.717 205 K HN 0.296 nan 8.250 nan 0.000 0.442 206 N N 0.136 118.896 118.700 0.100 0.000 2.376 206 N HA 0.000 4.740 4.740 0.000 0.000 0.177 206 N C 1.512 177.071 175.510 0.081 0.000 1.024 206 N CA 0.810 53.910 53.050 0.083 0.000 0.893 206 N CB 0.031 38.554 38.487 0.059 0.000 0.980 206 N HN 0.228 nan 8.380 nan 0.000 0.439 207 I N -0.967 119.660 120.570 0.095 0.000 2.202 207 I HA -0.257 3.913 4.170 0.000 0.000 0.242 207 I C 2.014 178.184 176.117 0.088 0.000 1.091 207 I CA 1.305 62.652 61.300 0.078 0.000 1.368 207 I CB -0.846 37.202 38.000 0.079 0.000 1.058 207 I HN 0.076 nan 8.210 nan 0.000 0.410 208 Y N 2.438 122.747 120.300 0.016 0.000 2.128 208 Y HA -0.244 4.306 4.550 0.000 0.000 0.284 208 Y C 2.731 178.629 175.900 -0.004 0.000 1.154 208 Y CA 1.842 59.947 58.100 0.008 0.000 1.149 208 Y CB -0.138 38.332 38.460 0.015 0.000 0.976 208 Y HN 0.086 nan 8.280 nan 0.000 0.505 209 E N 0.315 120.549 120.200 0.055 0.000 2.118 209 E HA -0.222 4.128 4.350 0.000 0.000 0.195 209 E C 2.352 178.897 176.600 -0.091 0.000 0.992 209 E CA 1.102 57.486 56.400 -0.026 0.000 0.804 209 E CB -0.505 29.241 29.700 0.077 0.000 0.741 209 E HN 0.622 nan 8.360 nan 0.000 0.458 210 A N 0.384 123.172 122.820 -0.054 0.000 1.930 210 A HA -0.124 4.196 4.320 0.000 0.000 0.217 210 A C 2.039 179.563 177.584 -0.100 0.000 1.175 210 A CA 1.086 53.088 52.037 -0.059 0.000 0.627 210 A CB -0.088 18.894 19.000 -0.030 0.000 0.815 210 A HN 0.143 nan 8.150 nan 0.000 0.443 211 I N -1.532 118.952 120.570 -0.144 0.000 3.939 211 I HA 0.109 4.279 4.170 0.000 0.000 0.313 211 I C 0.067 176.048 176.117 -0.227 0.000 1.274 211 I CA 0.101 61.311 61.300 -0.149 0.000 1.301 211 I CB 0.025 37.967 38.000 -0.097 0.000 1.105 211 I HN 0.178 nan 8.210 nan 0.000 0.427 212 K N 1.379 121.547 120.400 -0.386 0.000 3.730 212 K HA -0.150 4.170 4.320 0.000 0.000 0.276 212 K C -2.226 174.165 176.600 -0.350 0.000 0.904 212 K CA 0.118 56.121 56.287 -0.473 0.000 0.741 212 K CB -1.652 30.679 32.500 -0.282 0.000 1.542 212 K HN 0.281 nan 8.250 nan 0.000 0.446 213 P HA 0.021 nan 4.420 nan 0.000 0.272 213 P C 0.317 177.499 177.300 -0.198 0.000 1.230 213 P CA -0.051 62.921 63.100 -0.215 0.000 0.788 213 P CB 0.595 32.231 31.700 -0.107 0.000 0.949 214 D N -0.231 119.989 120.400 -0.300 0.000 2.277 214 D HA -0.050 4.590 4.640 0.000 0.000 0.208 214 D C 0.531 176.680 176.300 -0.251 0.000 0.962 214 D CA 1.363 55.157 54.000 -0.344 0.000 0.865 214 D CB 0.741 41.072 40.800 -0.781 0.000 0.939 214 D HN 0.555 nan 8.370 nan 0.000 0.510 215 E N 0.375 120.445 120.200 -0.217 0.000 2.321 215 E HA 0.328 4.678 4.350 0.000 0.000 0.278 215 E C -1.777 174.873 176.600 0.083 0.000 0.902 215 E CA -0.477 55.917 56.400 -0.010 0.000 0.758 215 E CB 2.426 32.171 29.700 0.076 0.000 1.213 215 E HN -0.303 nan 8.360 nan 0.000 0.426 216 V N 3.004 123.027 119.914 0.182 0.000 2.459 216 V HA 0.516 4.636 4.120 0.000 0.000 0.295 216 V C -0.447 175.849 176.094 0.338 0.000 1.029 216 V CA -0.419 62.041 62.300 0.266 0.000 0.874 216 V CB 1.941 33.963 31.823 0.331 0.000 0.985 216 V HN 0.761 nan 8.190 nan 0.000 0.438 217 T N 5.741 120.424 114.554 0.215 0.000 2.890 217 T HA 0.446 4.796 4.350 0.000 0.000 0.295 217 T C -0.741 173.905 174.700 -0.089 0.000 0.993 217 T CA -0.283 61.895 62.100 0.131 0.000 0.979 217 T CB 1.189 70.138 68.868 0.134 0.000 0.967 217 T HN 0.464 nan 8.240 nan 0.000 0.441 218 L N 5.646 126.655 121.223 -0.356 0.000 2.290 218 L HA 0.628 4.968 4.340 0.000 0.000 0.284 218 L C -0.699 176.018 176.870 -0.256 0.000 1.078 218 L CA -0.144 54.354 54.840 -0.570 0.000 0.815 218 L CB 0.686 41.979 42.059 -1.277 0.000 1.162 218 L HN 0.397 nan 8.230 nan 0.000 0.435 219 V N 7.208 127.021 119.914 -0.168 0.000 2.370 219 V HA 0.428 4.548 4.120 0.000 0.000 0.279 219 V C 0.280 176.336 176.094 -0.062 0.000 1.029 219 V CA -0.335 61.912 62.300 -0.089 0.000 0.870 219 V CB 1.064 32.853 31.823 -0.057 0.000 0.984 219 V HN 0.624 nan 8.190 nan 0.000 0.451 220 I N 3.686 124.231 120.570 -0.041 0.000 2.433 220 I HA 0.362 4.532 4.170 0.000 0.000 0.292 220 I C -0.301 175.813 176.117 -0.005 0.000 1.001 220 I CA -0.554 60.757 61.300 0.018 0.000 1.119 220 I CB 1.990 39.986 38.000 -0.005 0.000 1.289 220 I HN 0.532 nan 8.210 nan 0.000 0.438 221 D N 4.886 125.308 120.400 0.037 0.000 2.351 221 D HA 0.192 4.832 4.640 0.000 0.000 0.251 221 D C 0.862 177.131 176.300 -0.051 0.000 1.137 221 D CA -0.073 53.923 54.000 -0.006 0.000 0.879 221 D CB 2.008 42.822 40.800 0.024 0.000 1.181 221 D HN 0.677 nan 8.370 nan 0.000 0.448 222 A N 3.013 125.790 122.820 -0.070 0.000 2.178 222 A HA -0.139 4.181 4.320 0.000 0.000 0.218 222 A C 1.892 179.428 177.584 -0.080 0.000 1.157 222 A CA 1.513 53.495 52.037 -0.092 0.000 0.689 222 A CB -0.426 18.520 19.000 -0.090 0.000 0.787 222 A HN 0.582 nan 8.150 nan 0.000 0.465 223 S N -0.927 114.735 115.700 -0.064 0.000 2.603 223 S HA 0.027 4.498 4.470 0.000 0.000 0.220 223 S C 1.441 175.989 174.600 -0.087 0.000 0.967 223 S CA 0.668 58.833 58.200 -0.057 0.000 0.920 223 S CB -0.373 62.807 63.200 -0.033 0.000 0.773 223 S HN 0.347 nan 8.310 nan 0.000 0.529 224 I N 2.276 122.758 120.570 -0.146 0.000 2.676 224 I HA 0.210 4.380 4.170 0.000 0.000 0.259 224 I C 1.512 177.511 176.117 -0.196 0.000 1.194 224 I CA 0.600 61.746 61.300 -0.256 0.000 1.473 224 I CB -1.105 36.545 38.000 -0.583 0.000 1.096 224 I HN 0.560 nan 8.210 nan 0.000 0.443 225 G N 0.728 109.448 108.800 -0.133 0.000 2.547 225 G HA2 -0.440 3.520 3.960 0.000 0.000 0.271 225 G HA3 -0.440 3.520 3.960 0.000 0.000 0.271 225 G C 0.751 175.607 174.900 -0.073 0.000 1.209 225 G CA 0.505 45.556 45.100 -0.082 0.000 0.959 225 G HN 0.631 nan 8.290 nan 0.000 0.563 226 Q N 0.193 119.972 119.800 -0.035 0.000 2.437 226 Q HA 0.112 4.452 4.340 0.000 0.000 0.210 226 Q C 2.003 178.007 176.000 0.005 0.000 0.972 226 Q CA 1.626 57.428 55.803 -0.001 0.000 0.903 226 Q CB -0.151 28.588 28.738 0.002 0.000 0.967 226 Q HN 0.663 nan 8.270 nan 0.000 0.486 227 K N 0.346 120.711 120.400 -0.058 0.000 2.555 227 K HA 0.075 4.395 4.320 0.000 0.000 0.193 227 K C 1.595 178.120 176.600 -0.125 0.000 1.032 227 K CA 0.520 56.765 56.287 -0.069 0.000 1.004 227 K CB 0.120 32.544 32.500 -0.127 0.000 0.804 227 K HN 0.342 nan 8.250 nan 0.000 0.496 228 A N 0.436 123.172 122.820 -0.141 0.000 2.168 228 A HA -0.148 4.172 4.320 0.000 0.000 0.215 228 A C 1.756 179.368 177.584 0.046 0.000 1.152 228 A CA 0.524 52.504 52.037 -0.095 0.000 0.716 228 A CB -0.435 18.515 19.000 -0.084 0.000 0.794 228 A HN 0.399 nan 8.150 nan 0.000 0.465 229 Y N 1.406 121.701 120.300 -0.007 0.000 2.040 229 Y HA -0.319 4.231 4.550 0.000 0.000 0.275 229 Y C 1.921 177.852 175.900 0.052 0.000 1.171 229 Y CA 2.365 60.479 58.100 0.023 0.000 1.123 229 Y CB -0.268 38.200 38.460 0.013 0.000 0.963 229 Y HN 0.365 nan 8.280 nan 0.000 0.493 230 D N -0.028 120.366 120.400 -0.010 0.000 2.092 230 D HA -0.191 4.449 4.640 0.000 0.000 0.193 230 D C 2.221 178.469 176.300 -0.087 0.000 0.994 230 D CA 1.586 55.547 54.000 -0.064 0.000 0.828 230 D CB -0.678 40.182 40.800 0.099 0.000 0.963 230 D HN 0.401 nan 8.370 nan 0.000 0.450 231 L N 0.971 122.213 121.223 0.031 0.000 2.012 231 L HA -0.109 4.232 4.340 0.000 0.000 0.210 231 L C 2.140 179.029 176.870 0.031 0.000 1.073 231 L CA 2.028 56.898 54.840 0.051 0.000 0.748 231 L CB -0.947 41.187 42.059 0.125 0.000 0.891 231 L HN -0.012 nan 8.230 nan 0.000 0.431 232 A N -1.656 121.158 122.820 -0.009 0.000 1.902 232 A HA -0.241 4.079 4.320 0.000 0.000 0.217 232 A C 2.528 180.092 177.584 -0.033 0.000 1.181 232 A CA 2.049 54.095 52.037 0.015 0.000 0.623 232 A CB -1.205 17.785 19.000 -0.018 0.000 0.818 232 A HN 0.548 nan 8.150 nan 0.000 0.443 233 S N -0.661 114.888 115.700 -0.251 0.000 2.348 233 S HA -0.176 4.294 4.470 0.000 0.000 0.221 233 S C 2.104 176.636 174.600 -0.114 0.000 1.033 233 S CA 1.671 59.714 58.200 -0.261 0.000 1.010 233 S CB -0.256 62.636 63.200 -0.513 0.000 0.891 233 S HN 0.479 nan 8.310 nan 0.000 0.442 234 K N 0.442 120.791 120.400 -0.085 0.000 2.148 234 K HA -0.020 4.300 4.320 0.000 0.000 0.204 234 K C 1.784 178.384 176.600 0.001 0.000 1.050 234 K CA 0.858 57.123 56.287 -0.037 0.000 0.942 234 K CB -0.841 31.647 32.500 -0.020 0.000 0.724 234 K HN 0.551 nan 8.250 nan 0.000 0.446 235 F N 2.832 122.730 119.950 -0.087 0.000 2.102 235 F HA -0.228 4.299 4.527 -0.000 0.000 0.298 235 F C 1.991 177.748 175.800 -0.071 0.000 1.105 235 F CA 1.651 59.607 58.000 -0.073 0.000 1.239 235 F CB -0.484 38.482 39.000 -0.057 0.000 0.991 235 F HN 0.061 nan 8.300 nan 0.000 0.474 236 N N 0.036 118.648 118.700 -0.146 0.000 2.188 236 N HA -0.170 4.570 4.740 0.000 0.000 0.184 236 N C 1.773 177.145 175.510 -0.229 0.000 1.018 236 N CA 1.499 54.413 53.050 -0.227 0.000 0.858 236 N CB -0.226 38.241 38.487 -0.033 0.000 0.989 236 N HN 0.507 nan 8.380 nan 0.000 0.426 237 Q N -0.755 118.948 119.800 -0.162 0.000 2.172 237 Q HA 0.067 4.407 4.340 0.000 0.000 0.200 237 Q C 1.883 177.781 176.000 -0.169 0.000 0.964 237 Q CA 1.228 56.952 55.803 -0.132 0.000 0.855 237 Q CB -0.100 28.587 28.738 -0.086 0.000 0.918 237 Q HN 0.465 nan 8.270 nan 0.000 0.444 238 A N 0.775 123.462 122.820 -0.221 0.000 2.067 238 A HA -0.055 4.265 4.320 0.000 0.000 0.219 238 A C 1.124 178.527 177.584 -0.302 0.000 1.158 238 A CA 1.117 53.012 52.037 -0.237 0.000 0.661 238 A CB -0.011 18.846 19.000 -0.239 0.000 0.801 238 A HN 0.336 nan 8.150 nan 0.000 0.452 239 S N -2.459 113.020 115.700 -0.369 0.000 2.579 239 S HA 0.479 4.949 4.470 0.000 0.000 0.272 239 S C 0.051 174.518 174.600 -0.222 0.000 1.141 239 S CA -0.280 57.737 58.200 -0.305 0.000 0.843 239 S CB 1.559 64.543 63.200 -0.360 0.000 1.122 239 S HN 0.168 nan 8.310 nan 0.000 0.468 240 K N 0.731 121.053 120.400 -0.130 0.000 2.426 240 K HA 0.244 4.565 4.320 0.000 0.000 0.193 240 K C 0.888 177.458 176.600 -0.050 0.000 1.028 240 K CA 0.734 56.976 56.287 -0.074 0.000 1.047 240 K CB -0.378 32.100 32.500 -0.036 0.000 0.821 240 K HN 0.813 nan 8.250 nan 0.000 0.513 241 I N -2.404 118.132 120.570 -0.056 0.000 3.762 241 I HA 0.377 4.548 4.170 0.000 0.000 0.333 241 I C 0.295 176.425 176.117 0.021 0.000 1.566 241 I CA -0.931 60.375 61.300 0.009 0.000 1.129 241 I CB 0.821 38.852 38.000 0.052 0.000 1.218 241 I HN -0.177 nan 8.210 nan 0.000 0.456 242 G N 1.474 110.232 108.800 -0.070 0.000 2.356 242 G HA2 0.586 4.546 3.960 0.000 0.000 0.298 242 G HA3 0.586 4.546 3.960 0.000 0.000 0.298 242 G C -0.182 174.828 174.900 0.183 0.000 1.145 242 G CA 0.064 45.153 45.100 -0.018 0.000 0.850 242 G HN 0.397 nan 8.290 nan 0.000 0.487 243 T N -1.142 113.612 114.554 0.332 0.000 2.864 243 T HA 0.755 5.105 4.350 0.000 0.000 0.289 243 T C -0.470 174.373 174.700 0.238 0.000 1.082 243 T CA -0.856 61.388 62.100 0.239 0.000 1.009 243 T CB 1.826 70.791 68.868 0.163 0.000 1.234 243 T HN 0.361 nan 8.240 nan 0.000 0.526 244 I N 0.635 121.279 120.570 0.123 0.000 2.582 244 I HA 0.500 4.670 4.170 0.000 0.000 0.292 244 I C -0.996 175.126 176.117 0.008 0.000 1.066 244 I CA -1.210 60.107 61.300 0.028 0.000 1.053 244 I CB 2.212 40.215 38.000 0.006 0.000 1.241 244 I HN 0.564 nan 8.210 nan 0.000 0.421 245 I N 6.072 126.633 120.570 -0.015 0.000 2.406 245 I HA 0.381 4.551 4.170 0.000 0.000 0.290 245 I C -0.740 175.327 176.117 -0.082 0.000 0.999 245 I CA -0.791 60.504 61.300 -0.008 0.000 1.124 245 I CB 1.972 39.997 38.000 0.042 0.000 1.289 245 I HN 0.238 nan 8.210 nan 0.000 0.441 246 I N 5.536 126.017 120.570 -0.148 0.000 2.321 246 I HA 0.290 4.460 4.170 0.000 0.000 0.291 246 I C 0.612 176.650 176.117 -0.131 0.000 0.998 246 I CA -0.336 60.862 61.300 -0.171 0.000 1.227 246 I CB 1.034 38.863 38.000 -0.286 0.000 1.368 246 I HN 0.562 nan 8.210 nan 0.000 0.466 247 T N 2.132 116.633 114.554 -0.088 0.000 2.948 247 T HA 0.517 4.867 4.350 0.000 0.000 0.285 247 T C 0.182 174.848 174.700 -0.057 0.000 1.019 247 T CA -0.842 61.219 62.100 -0.063 0.000 1.013 247 T CB 1.485 70.326 68.868 -0.045 0.000 1.117 247 T HN 0.548 nan 8.240 nan 0.000 0.533 248 K N 0.460 120.836 120.400 -0.040 0.000 3.150 248 K HA -0.145 4.175 4.320 0.000 0.000 0.267 248 K C 1.024 177.606 176.600 -0.029 0.000 1.028 248 K CA 0.256 56.526 56.287 -0.028 0.000 0.753 248 K CB -1.190 31.297 32.500 -0.023 0.000 1.288 248 K HN 0.556 nan 8.250 nan 0.000 0.473 249 M N -0.136 119.446 119.600 -0.029 0.000 2.374 249 M HA -0.111 4.369 4.480 0.000 0.000 0.264 249 M C 0.888 177.195 176.300 0.013 0.000 1.067 249 M CA 1.588 56.876 55.300 -0.019 0.000 1.103 249 M CB -0.255 32.342 32.600 -0.005 0.000 1.402 249 M HN 0.160 nan 8.290 nan 0.000 0.444 250 D N -0.452 119.957 120.400 0.014 0.000 2.339 250 D HA 0.100 4.740 4.640 0.000 0.000 0.217 250 D C 1.543 177.848 176.300 0.007 0.000 1.050 250 D CA 0.436 54.446 54.000 0.017 0.000 0.856 250 D CB 0.045 40.857 40.800 0.020 0.000 0.922 250 D HN 0.369 nan 8.370 nan 0.000 0.518 251 G N 0.002 108.801 108.800 -0.001 0.000 3.605 251 G HA2 0.211 4.171 3.960 0.000 0.000 0.277 251 G HA3 0.211 4.171 3.960 0.000 0.000 0.277 251 G C 0.156 175.053 174.900 -0.005 0.000 1.093 251 G CA -0.178 44.920 45.100 -0.003 0.000 0.821 251 G HN 0.123 nan 8.290 nan 0.000 0.532 252 T N -2.654 111.897 114.554 -0.004 0.000 2.864 252 T HA 0.579 4.929 4.350 0.000 0.000 0.299 252 T C 0.690 175.391 174.700 0.002 0.000 1.166 252 T CA 0.055 62.151 62.100 -0.007 0.000 1.007 252 T CB 1.835 70.693 68.868 -0.017 0.000 1.219 252 T HN 0.069 nan 8.240 nan 0.000 0.506 253 A N -0.148 122.673 122.820 0.001 0.000 2.267 253 A HA 0.247 4.567 4.320 0.000 0.000 0.213 253 A C 1.371 178.962 177.584 0.012 0.000 1.192 253 A CA 0.140 52.183 52.037 0.010 0.000 0.851 253 A CB -0.251 18.753 19.000 0.008 0.000 0.881 253 A HN 0.710 nan 8.150 nan 0.000 0.494 254 K N -0.187 120.212 120.400 -0.002 0.000 2.397 254 K HA 0.149 4.469 4.320 0.000 0.000 0.202 254 K C 1.564 178.152 176.600 -0.020 0.000 1.022 254 K CA 0.367 56.650 56.287 -0.007 0.000 1.141 254 K CB 0.366 32.851 32.500 -0.024 0.000 0.857 254 K HN 0.333 nan 8.250 nan 0.000 0.514 255 G N 1.290 110.075 108.800 -0.025 0.000 2.462 255 G HA2 -0.227 3.733 3.960 0.000 0.000 0.220 255 G HA3 -0.227 3.733 3.960 0.000 0.000 0.220 255 G C 1.385 176.231 174.900 -0.090 0.000 1.121 255 G CA 0.948 46.005 45.100 -0.071 0.000 0.758 255 G HN 0.410 nan 8.290 nan 0.000 0.559 256 G N 0.625 109.431 108.800 0.011 0.000 2.422 256 G HA2 0.108 4.068 3.960 0.000 0.000 0.218 256 G HA3 0.108 4.068 3.960 0.000 0.000 0.218 256 G C 1.690 176.688 174.900 0.163 0.000 1.140 256 G CA 1.246 46.419 45.100 0.122 0.000 0.775 256 G HN 0.534 nan 8.290 nan 0.000 0.545 257 G N 1.058 109.905 108.800 0.078 0.000 2.402 257 G HA2 0.095 4.055 3.960 0.000 0.000 0.216 257 G HA3 0.095 4.055 3.960 0.000 0.000 0.216 257 G C 2.034 176.953 174.900 0.031 0.000 1.162 257 G CA 1.429 46.565 45.100 0.059 0.000 0.777 257 G HN 0.572 nan 8.290 nan 0.000 0.539 258 A N 0.418 123.222 122.820 -0.027 0.000 1.877 258 A HA 0.085 4.405 4.320 0.000 0.000 0.216 258 A C 2.346 179.887 177.584 -0.071 0.000 1.186 258 A CA 1.367 53.364 52.037 -0.066 0.000 0.620 258 A CB -0.431 18.498 19.000 -0.117 0.000 0.822 258 A HN 0.283 nan 8.150 nan 0.000 0.443 259 L N 0.756 121.899 121.223 -0.133 0.000 2.056 259 L HA -0.126 4.214 4.340 0.000 0.000 0.207 259 L C 3.003 179.932 176.870 0.098 0.000 1.078 259 L CA 2.462 57.197 54.840 -0.175 0.000 0.749 259 L CB -1.111 40.649 42.059 -0.499 0.000 0.901 259 L HN 0.612 nan 8.230 nan 0.000 0.433 260 S N -1.063 114.790 115.700 0.255 0.000 2.423 260 S HA -0.091 4.379 4.470 0.000 0.000 0.231 260 S C 2.058 176.760 174.600 0.170 0.000 1.014 260 S CA 0.809 59.180 58.200 0.286 0.000 0.965 260 S CB -0.466 62.899 63.200 0.275 0.000 0.785 260 S HN 0.317 nan 8.310 nan 0.000 0.495 261 A N 1.262 124.165 122.820 0.138 0.000 1.930 261 A HA 0.232 4.552 4.320 0.000 0.000 0.215 261 A C 2.357 180.069 177.584 0.214 0.000 1.176 261 A CA 1.155 53.301 52.037 0.182 0.000 0.632 261 A CB -0.868 18.226 19.000 0.158 0.000 0.819 261 A HN 0.415 nan 8.150 nan 0.000 0.445 262 V N -0.063 119.915 119.914 0.108 0.000 2.358 262 V HA -0.201 3.919 4.120 0.000 0.000 0.246 262 V C 3.033 179.188 176.094 0.101 0.000 1.047 262 V CA 1.804 64.147 62.300 0.071 0.000 1.035 262 V CB -1.016 30.803 31.823 -0.007 0.000 0.658 262 V HN 0.584 nan 8.190 nan 0.000 0.452 263 A N 0.043 122.936 122.820 0.121 0.000 1.972 263 A HA -0.098 4.222 4.320 0.000 0.000 0.219 263 A C 2.382 180.050 177.584 0.141 0.000 1.169 263 A CA 1.808 53.930 52.037 0.141 0.000 0.635 263 A CB -0.692 18.424 19.000 0.192 0.000 0.810 263 A HN 0.579 nan 8.150 nan 0.000 0.446 264 A N -0.196 122.724 122.820 0.167 0.000 2.076 264 A HA -0.095 4.225 4.320 0.000 0.000 0.220 264 A C 2.286 180.001 177.584 0.220 0.000 1.160 264 A CA 2.271 54.416 52.037 0.181 0.000 0.653 264 A CB -1.168 17.948 19.000 0.194 0.000 0.801 264 A HN 0.807 nan 8.150 nan 0.000 0.455 265 T N -4.747 109.922 114.554 0.191 0.000 3.067 265 T HA 0.353 4.703 4.350 0.000 0.000 0.261 265 T C 1.537 176.281 174.700 0.073 0.000 1.110 265 T CA 1.156 63.320 62.100 0.106 0.000 1.113 265 T CB -0.117 68.750 68.868 -0.003 0.000 0.917 265 T HN 1.674 nan 8.240 nan 0.000 0.499 266 G N 1.240 110.089 108.800 0.082 0.000 2.179 266 G HA2 -0.073 3.887 3.960 0.000 0.000 0.260 266 G HA3 -0.073 3.887 3.960 0.000 0.000 0.260 266 G C 0.364 175.299 174.900 0.059 0.000 0.977 266 G CA 0.043 45.183 45.100 0.066 0.000 0.641 266 G HN 1.193 nan 8.290 nan 0.000 0.533 267 A N -0.063 122.794 122.820 0.062 0.000 2.386 267 A HA 0.638 4.958 4.320 0.000 0.000 0.246 267 A C 0.846 178.474 177.584 0.074 0.000 1.089 267 A CA 1.091 53.168 52.037 0.066 0.000 0.790 267 A CB 0.257 19.312 19.000 0.091 0.000 1.042 267 A HN 0.843 nan 8.150 nan 0.000 0.497 268 T N 2.151 116.749 114.554 0.075 0.000 2.727 268 T HA 0.354 4.704 4.350 0.000 0.000 0.295 268 T C 0.072 174.811 174.700 0.065 0.000 0.915 268 T CA 0.449 62.592 62.100 0.071 0.000 1.066 268 T CB -0.370 68.533 68.868 0.058 0.000 0.891 268 T HN 0.362 nan 8.240 nan 0.000 0.516 269 I N 4.113 124.724 120.570 0.068 0.000 2.287 269 I HA 0.216 4.386 4.170 0.000 0.000 0.290 269 I C 1.426 177.569 176.117 0.043 0.000 1.069 269 I CA -0.349 60.951 61.300 -0.001 0.000 1.237 269 I CB 0.998 38.894 38.000 -0.173 0.000 1.418 269 I HN 0.632 nan 8.210 nan 0.000 0.481 270 K N 5.702 126.075 120.400 -0.045 0.000 2.186 270 K HA 0.122 4.442 4.320 0.000 0.000 0.202 270 K C -0.292 176.028 176.600 -0.466 0.000 1.052 270 K CA 1.066 57.203 56.287 -0.250 0.000 0.965 270 K CB 0.427 32.753 32.500 -0.291 0.000 0.746 270 K HN 0.357 nan 8.250 nan 0.000 0.457 271 F N -0.377 119.550 119.950 -0.039 0.000 2.626 271 F HA 0.448 4.975 4.527 -0.000 0.000 0.311 271 F C -0.647 175.075 175.800 -0.130 0.000 1.088 271 F CA -1.038 56.914 58.000 -0.080 0.000 0.949 271 F CB 1.458 40.356 39.000 -0.170 0.000 1.322 271 F HN -0.281 nan 8.300 nan 0.000 0.461 272 I N 0.520 121.149 120.570 0.099 0.000 2.646 272 I HA 0.713 4.883 4.170 0.000 0.000 0.299 272 I C -0.331 175.796 176.117 0.017 0.000 1.036 272 I CA -0.528 60.748 61.300 -0.040 0.000 1.074 272 I CB 1.935 39.838 38.000 -0.163 0.000 1.258 272 I HN 0.697 nan 8.210 nan 0.000 0.430 273 G N 3.052 111.835 108.800 -0.028 0.000 2.319 273 G HA2 0.416 4.376 3.960 0.000 0.000 0.308 273 G HA3 0.416 4.376 3.960 0.000 0.000 0.308 273 G C 0.450 175.347 174.900 -0.005 0.000 1.117 273 G CA 0.157 45.245 45.100 -0.020 0.000 0.903 273 G HN 0.715 nan 8.290 nan 0.000 0.436 274 T N 1.105 115.670 114.554 0.018 0.000 3.031 274 T HA 0.389 4.739 4.350 0.000 0.000 0.236 274 T C 1.334 176.043 174.700 0.015 0.000 1.005 274 T CA 0.791 62.912 62.100 0.036 0.000 1.230 274 T CB -0.153 68.757 68.868 0.070 0.000 0.913 274 T HN 0.660 nan 8.240 nan 0.000 0.419 275 G N -0.107 108.697 108.800 0.007 0.000 2.795 275 G HA2 0.516 4.476 3.960 0.000 0.000 0.267 275 G HA3 0.516 4.476 3.960 0.000 0.000 0.267 275 G C -0.000 174.888 174.900 -0.020 0.000 1.362 275 G CA -0.544 44.553 45.100 -0.005 0.000 1.048 275 G HN 0.426 nan 8.290 nan 0.000 0.547 276 E N -0.472 119.714 120.200 -0.023 0.000 2.435 276 E HA 0.033 4.383 4.350 0.000 0.000 0.195 276 E C 0.338 176.909 176.600 -0.049 0.000 1.029 276 E CA 0.263 56.643 56.400 -0.033 0.000 0.865 276 E CB 0.214 29.899 29.700 -0.026 0.000 0.833 276 E HN 0.242 nan 8.360 nan 0.000 0.510 277 K N 0.940 121.308 120.400 -0.053 0.000 2.326 277 K HA 0.035 4.355 4.320 0.000 0.000 0.275 277 K C 0.973 177.496 176.600 -0.129 0.000 1.018 277 K CA -0.280 55.958 56.287 -0.082 0.000 0.962 277 K CB 1.124 33.584 32.500 -0.067 0.000 0.953 277 K HN -0.061 nan 8.250 nan 0.000 0.475 278 I N 2.561 123.007 120.570 -0.207 0.000 2.315 278 I HA -0.289 3.881 4.170 0.000 0.000 0.251 278 I C 1.619 177.480 176.117 -0.428 0.000 1.125 278 I CA 1.879 62.978 61.300 -0.336 0.000 1.392 278 I CB -0.138 37.571 38.000 -0.485 0.000 1.065 278 I HN 0.735 nan 8.210 nan 0.000 0.424 279 D N -0.306 119.876 120.400 -0.362 0.000 2.339 279 D HA -0.085 4.555 4.640 0.000 0.000 0.217 279 D C 0.321 176.629 176.300 0.013 0.000 1.050 279 D CA 0.110 54.031 54.000 -0.131 0.000 0.856 279 D CB -0.485 40.323 40.800 0.014 0.000 0.922 279 D HN 0.454 nan 8.370 nan 0.000 0.518 280 E N 0.658 120.839 120.200 -0.032 0.000 1.892 280 E HA 0.304 4.654 4.350 0.000 0.000 0.271 280 E C -0.836 175.768 176.600 0.006 0.000 1.146 280 E CA -0.305 56.100 56.400 0.008 0.000 1.096 280 E CB 0.354 30.050 29.700 -0.006 0.000 1.155 280 E HN 0.155 nan 8.360 nan 0.000 0.458 281 L N 1.573 122.816 121.223 0.032 0.000 2.470 281 L HA 0.383 4.723 4.340 0.000 0.000 0.268 281 L C -1.182 175.737 176.870 0.082 0.000 0.964 281 L CA -0.284 54.552 54.840 -0.006 0.000 0.839 281 L CB 1.944 43.913 42.059 -0.149 0.000 1.276 281 L HN 0.090 nan 8.230 nan 0.000 0.403 282 E N 2.536 122.827 120.200 0.150 0.000 2.312 282 E HA 0.614 4.964 4.350 0.000 0.000 0.267 282 E C -1.354 175.402 176.600 0.259 0.000 0.894 282 E CA -0.985 55.540 56.400 0.208 0.000 0.773 282 E CB 2.614 32.429 29.700 0.190 0.000 1.241 282 E HN 0.397 nan 8.360 nan 0.000 0.432 283 V N 2.655 122.674 119.914 0.175 0.000 2.530 283 V HA 0.152 4.272 4.120 0.000 0.000 0.282 283 V C -0.444 175.684 176.094 0.058 0.000 1.048 283 V CA -0.064 62.222 62.300 -0.024 0.000 0.997 283 V CB 0.255 32.044 31.823 -0.056 0.000 0.987 283 V HN 0.494 nan 8.190 nan 0.000 0.477 284 F N 5.393 125.260 119.950 -0.138 0.000 2.415 284 F HA 0.510 5.037 4.527 -0.000 0.000 0.348 284 F C 0.104 175.866 175.800 -0.064 0.000 1.119 284 F CA -0.505 57.444 58.000 -0.085 0.000 1.069 284 F CB 0.963 39.882 39.000 -0.135 0.000 1.124 284 F HN 0.589 nan 8.300 nan 0.000 0.472 285 N N 7.090 125.314 118.700 -0.794 0.000 2.533 285 N HA 0.323 5.063 4.740 0.000 0.000 0.289 285 N C -2.451 172.573 175.510 -0.809 0.000 1.103 285 N CA -1.809 50.869 53.050 -0.619 0.000 0.877 285 N CB 2.200 40.539 38.487 -0.246 0.000 1.419 285 N HN 0.177 nan 8.380 nan 0.000 0.517 286 P HA -0.254 nan 4.420 nan 0.000 0.218 286 P C 1.150 178.445 177.300 -0.009 0.000 1.154 286 P CA 1.262 64.204 63.100 -0.263 0.000 0.872 286 P CB 0.162 31.891 31.700 0.048 0.000 0.790 287 R N -0.081 120.389 120.500 -0.049 0.000 2.081 287 R HA -0.101 4.239 4.340 0.000 0.000 0.235 287 R C 2.272 178.567 176.300 -0.007 0.000 1.131 287 R CA 1.427 57.526 56.100 -0.003 0.000 0.960 287 R CB -0.223 30.067 30.300 -0.016 0.000 0.856 287 R HN 0.105 nan 8.270 nan 0.000 0.436 288 R N -0.696 119.777 120.500 -0.046 0.000 2.090 288 R HA -0.106 4.234 4.340 0.000 0.000 0.228 288 R C 2.193 178.510 176.300 0.028 0.000 1.110 288 R CA 1.281 57.372 56.100 -0.014 0.000 0.973 288 R CB -0.432 29.853 30.300 -0.025 0.000 0.869 288 R HN 0.215 nan 8.270 nan 0.000 0.440 289 F N 1.437 121.312 119.950 -0.124 0.000 2.095 289 F HA -0.234 4.293 4.527 -0.000 0.000 0.298 289 F C 2.066 177.887 175.800 0.035 0.000 1.104 289 F CA 1.423 59.406 58.000 -0.029 0.000 1.232 289 F CB -0.297 38.695 39.000 -0.014 0.000 0.987 289 F HN -0.291 nan 8.300 nan 0.000 0.475 290 V N 0.345 120.338 119.914 0.133 0.000 2.515 290 V HA -0.261 3.859 4.120 0.000 0.000 0.250 290 V C 2.668 178.680 176.094 -0.136 0.000 1.058 290 V CA 1.569 63.883 62.300 0.023 0.000 1.064 290 V CB -1.459 30.439 31.823 0.124 0.000 0.675 290 V HN 0.493 nan 8.190 nan 0.000 0.461 291 A N 0.026 122.789 122.820 -0.095 0.000 2.019 291 A HA -0.237 4.084 4.320 0.000 0.000 0.219 291 A C 2.369 179.945 177.584 -0.013 0.000 1.164 291 A CA 1.729 53.705 52.037 -0.102 0.000 0.644 291 A CB -0.611 18.371 19.000 -0.029 0.000 0.805 291 A HN 0.501 nan 8.150 nan 0.000 0.449 292 R N 0.333 120.825 120.500 -0.014 0.000 2.119 292 R HA -0.183 4.157 4.340 0.000 0.000 0.246 292 R C 1.726 178.113 176.300 0.145 0.000 1.146 292 R CA 2.036 58.158 56.100 0.036 0.000 0.962 292 R CB -0.538 29.694 30.300 -0.113 0.000 0.863 292 R HN 0.668 nan 8.270 nan 0.000 0.442 293 L N -1.390 119.832 121.223 -0.001 0.000 2.611 293 L HA 0.247 4.587 4.340 0.000 0.000 0.229 293 L C 0.682 177.549 176.870 -0.006 0.000 1.137 293 L CA -0.387 54.467 54.840 0.024 0.000 0.901 293 L CB -0.384 41.657 42.059 -0.030 0.000 1.098 293 L HN 0.067 nan 8.230 nan 0.000 0.456 294 H N 2.748 121.675 119.070 -0.239 0.000 3.140 294 H HA -0.109 4.447 4.556 0.000 0.000 0.316 294 H C 1.102 176.290 175.328 -0.233 0.000 0.986 294 H CA 1.189 56.963 56.048 -0.457 0.000 1.397 294 H CB 0.658 29.943 29.762 -0.796 0.000 1.377 294 H HN 0.532 nan 8.280 nan 0.000 0.585 295 H N 4.010 122.896 119.070 -0.308 0.000 2.561 295 H HA -0.078 4.478 4.556 0.000 0.000 0.278 295 H C 0.561 175.920 175.328 0.051 0.000 1.014 295 H CA 0.925 56.920 56.048 -0.088 0.000 1.211 295 H CB -0.253 29.406 29.762 -0.172 0.000 1.365 295 H HN 0.725 nan 8.280 nan 0.000 0.594 296 H N 0.497 119.600 119.070 0.055 0.000 2.526 296 H HA 0.114 4.670 4.556 0.000 0.000 0.274 296 H C 0.450 175.801 175.328 0.039 0.000 0.999 296 H CA 0.061 56.114 56.048 0.008 0.000 1.157 296 H CB 0.288 29.996 29.762 -0.091 0.000 1.407 296 H HN 0.679 nan 8.280 nan 0.000 0.568 297 H N 0.000 119.173 119.070 0.172 0.000 2.539 297 H HA 0.000 4.556 4.556 0.000 0.000 0.296 297 H CA 0.000 56.102 56.048 0.089 0.000 1.023 297 H CB 0.000 29.785 29.762 0.038 0.000 1.292 297 H HN 0.000 nan 8.280 nan 0.000 0.496