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 1awb_1_B DATA FIRST_RESID 5 DATA SEQUENCE WQECMDYAVT LARQAGEVVc EAIKNEMNVM LKSSPVDLVT ATDQKVEKML DATA SEQUENCE ISSIKEKYPS HSFIGEESVA AGEKSILTDN PTWIIDPIDG TTNFVHRFPF DATA SEQUENCE VAVSIGFAVN KKIEFGVVYS cVEGKMYTAR KGKGAFCNGQ KLQVSQQEDI DATA SEQUENCE TKSLLVTELG SSRTPETVRM VLSNMEKLFC IPVHGIRSVG TAAVNMCLVA DATA SEQUENCE TGGADAYYEM GIHCWDVAGA GIIVTEAGGV LMDVTGGPFD LMSRRVIAAN DATA SEQUENCE NRILAERIAK EIQVIPLQRD DE 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 5 W HA 0.000 nan 4.660 nan 0.000 0.303 5 W C 0.000 176.497 176.519 -0.036 0.000 1.175 5 W CA 0.000 57.384 57.345 0.066 0.000 1.226 5 W CB 0.000 29.590 29.460 0.218 0.000 1.126 6 Q N 2.038 121.928 119.800 0.149 0.000 2.152 6 Q HA -0.232 4.108 4.340 -0.001 0.000 0.206 6 Q C 1.834 177.828 176.000 -0.010 0.000 0.985 6 Q CA 2.502 58.312 55.803 0.012 0.000 0.863 6 Q CB -0.186 28.558 28.738 0.010 0.000 0.904 6 Q HN 0.460 nan 8.270 nan 0.000 0.422 7 E N -1.299 118.942 120.200 0.067 0.000 2.051 7 E HA -0.200 4.149 4.350 -0.001 0.000 0.192 7 E C 1.844 178.565 176.600 0.200 0.000 0.991 7 E CA 1.501 57.976 56.400 0.125 0.000 0.799 7 E CB -0.174 29.628 29.700 0.169 0.000 0.748 7 E HN 0.522 nan 8.360 nan 0.000 0.449 8 C N 0.802 120.206 119.300 0.174 0.000 2.413 8 C HA -0.140 4.319 4.460 -0.001 0.000 0.276 8 C C 2.780 177.781 174.990 0.018 0.000 1.248 8 C CA 0.999 60.105 59.018 0.147 0.000 1.742 8 C CB -0.940 26.654 27.740 -0.244 0.000 2.017 8 C HN 0.598 nan 8.230 nan 0.000 0.481 9 M N 1.170 120.470 119.600 -0.501 0.000 2.086 9 M HA -0.167 4.312 4.480 -0.001 0.000 0.261 9 M C 1.688 177.803 176.300 -0.310 0.000 1.067 9 M CA 1.989 56.704 55.300 -0.974 0.000 1.116 9 M CB -0.407 31.522 32.600 -1.118 0.000 1.348 9 M HN 0.288 nan 8.290 nan 0.000 0.407 10 D N -0.575 119.753 120.400 -0.119 0.000 2.144 10 D HA -0.198 4.442 4.640 -0.001 0.000 0.199 10 D C 1.702 178.062 176.300 0.101 0.000 0.984 10 D CA 1.287 55.280 54.000 -0.011 0.000 0.834 10 D CB -0.587 40.225 40.800 0.020 0.000 0.955 10 D HN 0.476 nan 8.370 nan 0.000 0.465 11 Y N 1.468 121.806 120.300 0.063 0.000 2.242 11 Y HA -0.046 4.503 4.550 -0.001 0.000 0.291 11 Y C 2.197 178.179 175.900 0.137 0.000 1.137 11 Y CA 0.950 59.124 58.100 0.124 0.000 1.181 11 Y CB -0.476 38.134 38.460 0.251 0.000 0.989 11 Y HN -0.060 nan 8.280 nan 0.000 0.527 12 A N -0.645 122.271 122.820 0.160 0.000 1.858 12 A HA -0.158 4.161 4.320 -0.001 0.000 0.216 12 A C 2.381 179.982 177.584 0.028 0.000 1.190 12 A CA 2.134 54.276 52.037 0.175 0.000 0.617 12 A CB -1.334 17.924 19.000 0.430 0.000 0.827 12 A HN 0.257 nan 8.150 nan 0.000 0.443 13 V N -0.055 119.856 119.914 -0.005 0.000 2.380 13 V HA -0.266 3.854 4.120 -0.001 0.000 0.251 13 V C 2.726 178.758 176.094 -0.103 0.000 1.063 13 V CA 2.531 64.806 62.300 -0.042 0.000 1.055 13 V CB -1.351 30.440 31.823 -0.054 0.000 0.657 13 V HN 0.627 nan 8.190 nan 0.000 0.455 14 T N 0.036 114.526 114.554 -0.107 0.000 2.737 14 T HA -0.133 4.217 4.350 -0.001 0.000 0.265 14 T C 1.876 176.463 174.700 -0.187 0.000 1.038 14 T CA 1.379 63.399 62.100 -0.133 0.000 1.144 14 T CB -0.316 68.504 68.868 -0.080 0.000 0.866 14 T HN 0.189 nan 8.240 nan 0.000 0.434 15 L N 1.162 122.224 121.223 -0.268 0.000 2.083 15 L HA 0.026 4.366 4.340 -0.001 0.000 0.209 15 L C 2.697 179.487 176.870 -0.133 0.000 1.083 15 L CA 1.533 56.221 54.840 -0.254 0.000 0.752 15 L CB -1.106 40.743 42.059 -0.349 0.000 0.899 15 L HN 0.249 nan 8.230 nan 0.000 0.433 16 A N -1.131 121.632 122.820 -0.094 0.000 1.930 16 A HA -0.221 4.098 4.320 -0.001 0.000 0.217 16 A C 2.527 180.018 177.584 -0.155 0.000 1.175 16 A CA 1.623 53.636 52.037 -0.040 0.000 0.627 16 A CB -0.491 18.526 19.000 0.027 0.000 0.815 16 A HN 0.366 nan 8.150 nan 0.000 0.443 17 R N -0.717 119.587 120.500 -0.327 0.000 2.075 17 R HA -0.151 4.189 4.340 -0.001 0.000 0.232 17 R C 2.453 178.631 176.300 -0.202 0.000 1.126 17 R CA 1.633 57.420 56.100 -0.521 0.000 0.963 17 R CB -0.264 29.772 30.300 -0.440 0.000 0.858 17 R HN 0.736 nan 8.270 nan 0.000 0.435 18 Q N -0.358 119.364 119.800 -0.130 0.000 2.124 18 Q HA -0.150 4.190 4.340 -0.001 0.000 0.202 18 Q C 1.788 177.777 176.000 -0.019 0.000 0.977 18 Q CA 1.737 57.502 55.803 -0.064 0.000 0.850 18 Q CB -0.052 28.640 28.738 -0.077 0.000 0.901 18 Q HN 0.432 nan 8.270 nan 0.000 0.429 19 A N 0.110 122.923 122.820 -0.012 0.000 1.929 19 A HA -0.020 4.299 4.320 -0.001 0.000 0.216 19 A C 2.242 179.882 177.584 0.094 0.000 1.176 19 A CA 1.280 53.332 52.037 0.026 0.000 0.628 19 A CB -1.104 17.909 19.000 0.022 0.000 0.816 19 A HN 0.578 nan 8.150 nan 0.000 0.444 20 G N -0.258 108.652 108.800 0.184 0.000 2.440 20 G HA2 -0.244 3.716 3.960 -0.001 0.000 0.218 20 G HA3 -0.244 3.716 3.960 -0.001 0.000 0.218 20 G C 1.409 176.461 174.900 0.254 0.000 1.154 20 G CA 1.043 46.367 45.100 0.372 0.000 0.767 20 G HN 0.645 nan 8.290 nan 0.000 0.552 21 E N -0.114 120.190 120.200 0.173 0.000 2.038 21 E HA -0.135 4.215 4.350 -0.001 0.000 0.195 21 E C 2.792 179.450 176.600 0.096 0.000 1.000 21 E CA 1.334 57.804 56.400 0.116 0.000 0.803 21 E CB -0.237 29.499 29.700 0.060 0.000 0.750 21 E HN 0.307 nan 8.360 nan 0.000 0.448 22 V N 1.043 121.002 119.914 0.076 0.000 2.287 22 V HA -0.263 3.856 4.120 -0.001 0.000 0.248 22 V C 2.424 178.582 176.094 0.106 0.000 1.053 22 V CA 1.545 63.885 62.300 0.068 0.000 1.027 22 V CB -0.563 31.282 31.823 0.037 0.000 0.646 22 V HN 0.128 nan 8.190 nan 0.000 0.447 23 V N -1.262 118.718 119.914 0.111 0.000 2.255 23 V HA -0.308 3.811 4.120 -0.001 0.000 0.247 23 V C 2.467 178.739 176.094 0.296 0.000 1.051 23 V CA 2.364 64.766 62.300 0.170 0.000 1.018 23 V CB -0.724 31.143 31.823 0.074 0.000 0.641 23 V HN 0.657 nan 8.190 nan 0.000 0.445 24 c N -0.543 118.169 118.600 0.186 0.000 2.437 24 c HA -0.062 4.507 4.570 -0.001 0.000 0.283 24 c C 2.678 176.825 174.090 0.095 0.000 1.424 24 c CA 0.639 57.049 56.329 0.134 0.000 1.782 24 c CB -0.960 41.601 42.510 0.085 0.000 1.833 24 c HN 0.570 nan 8.230 nan 0.000 0.532 25 E N 0.805 121.067 120.200 0.102 0.000 2.042 25 E HA -0.015 4.335 4.350 -0.001 0.000 0.189 25 E C 2.354 178.993 176.600 0.065 0.000 0.974 25 E CA 1.208 57.648 56.400 0.066 0.000 0.806 25 E CB -0.262 29.474 29.700 0.060 0.000 0.769 25 E HN 0.523 nan 8.360 nan 0.000 0.451 26 A N 1.559 124.454 122.820 0.125 0.000 2.019 26 A HA -0.124 4.195 4.320 -0.001 0.000 0.219 26 A C 2.271 179.851 177.584 -0.007 0.000 1.164 26 A CA 0.888 53.007 52.037 0.136 0.000 0.644 26 A CB -0.683 18.497 19.000 0.300 0.000 0.805 26 A HN 0.367 nan 8.150 nan 0.000 0.449 27 I N -0.933 119.602 120.570 -0.058 0.000 2.567 27 I HA -0.224 3.946 4.170 -0.001 0.000 0.257 27 I C 1.567 177.536 176.117 -0.245 0.000 1.184 27 I CA 1.389 62.455 61.300 -0.389 0.000 1.451 27 I CB -0.035 37.845 38.000 -0.200 0.000 1.089 27 I HN 0.289 nan 8.210 nan 0.000 0.441 28 K N 0.098 120.427 120.400 -0.118 0.000 2.374 28 K HA 0.148 4.468 4.320 -0.001 0.000 0.196 28 K C 0.105 176.661 176.600 -0.074 0.000 1.023 28 K CA -0.011 56.225 56.287 -0.086 0.000 1.103 28 K CB 0.099 32.571 32.500 -0.048 0.000 0.848 28 K HN 0.421 nan 8.250 nan 0.000 0.528 29 N N 0.882 119.536 118.700 -0.077 0.000 2.563 29 N HA 0.080 4.820 4.740 -0.001 0.000 0.288 29 N C -0.953 174.519 175.510 -0.064 0.000 1.246 29 N CA -0.782 52.236 53.050 -0.052 0.000 0.946 29 N CB 1.114 39.589 38.487 -0.020 0.000 1.213 29 N HN -0.010 nan 8.380 nan 0.000 0.578 30 E N 1.524 121.701 120.200 -0.039 0.000 2.344 30 E HA 0.128 4.478 4.350 -0.001 0.000 0.270 30 E C -0.965 175.621 176.600 -0.023 0.000 1.021 30 E CA -0.033 56.346 56.400 -0.036 0.000 0.887 30 E CB 0.480 30.167 29.700 -0.022 0.000 0.997 30 E HN 0.384 nan 8.360 nan 0.000 0.429 31 M N 2.117 121.701 119.600 -0.027 0.000 2.619 31 M HA 0.444 4.923 4.480 -0.001 0.000 0.297 31 M C -1.186 175.120 176.300 0.010 0.000 1.229 31 M CA -0.874 54.430 55.300 0.007 0.000 0.860 31 M CB 1.741 34.357 32.600 0.027 0.000 1.741 31 M HN 0.157 nan 8.290 nan 0.000 0.462 32 N N 1.047 119.765 118.700 0.029 0.000 2.462 32 N HA 0.430 5.169 4.740 -0.001 0.000 0.242 32 N C -1.302 174.227 175.510 0.032 0.000 1.010 32 N CA -0.564 52.499 53.050 0.021 0.000 0.939 32 N CB 1.686 40.185 38.487 0.019 0.000 1.127 32 N HN 0.371 nan 8.380 nan 0.000 0.509 33 V N 4.086 124.012 119.914 0.021 0.000 2.368 33 V HA 0.274 4.393 4.120 -0.001 0.000 0.266 33 V C 0.300 176.406 176.094 0.021 0.000 1.045 33 V CA -0.204 62.112 62.300 0.028 0.000 0.899 33 V CB 0.369 32.198 31.823 0.009 0.000 1.006 33 V HN 0.651 nan 8.190 nan 0.000 0.470 34 M N 4.892 124.507 119.600 0.025 0.000 2.753 34 M HA 0.659 5.138 4.480 -0.001 0.000 0.299 34 M C -0.643 175.670 176.300 0.022 0.000 1.219 34 M CA -0.511 54.800 55.300 0.018 0.000 0.900 34 M CB 1.604 34.212 32.600 0.013 0.000 1.628 34 M HN 0.335 nan 8.290 nan 0.000 0.502 35 L N 0.094 121.328 121.223 0.018 0.000 2.333 35 L HA 0.534 4.873 4.340 -0.001 0.000 0.269 35 L C -0.059 176.822 176.870 0.018 0.000 1.010 35 L CA -0.671 54.182 54.840 0.022 0.000 0.818 35 L CB 1.934 44.005 42.059 0.021 0.000 1.306 35 L HN 0.721 nan 8.230 nan 0.000 0.430 36 K N 0.149 120.563 120.400 0.024 0.000 4.643 36 K HA 0.144 4.463 4.320 -0.001 0.000 0.226 36 K C 1.386 178.002 176.600 0.027 0.000 1.147 36 K CA 0.486 56.786 56.287 0.021 0.000 1.941 36 K CB 0.061 32.575 32.500 0.024 0.000 2.803 36 K HN 0.644 nan 8.250 nan 0.000 0.590 37 S N 0.505 116.228 115.700 0.037 0.000 2.607 37 S HA 0.041 4.511 4.470 -0.001 0.000 0.224 37 S C 0.227 174.849 174.600 0.036 0.000 0.969 37 S CA 0.290 58.513 58.200 0.039 0.000 0.927 37 S CB -0.464 62.767 63.200 0.052 0.000 0.772 37 S HN 0.412 nan 8.310 nan 0.000 0.533 38 S N -0.843 114.878 115.700 0.035 0.000 2.688 38 S HA 0.358 4.827 4.470 -0.001 0.000 0.269 38 S C -3.016 171.603 174.600 0.032 0.000 1.060 38 S CA -0.794 57.425 58.200 0.032 0.000 0.844 38 S CB 0.503 63.724 63.200 0.034 0.000 1.095 38 S HN 0.009 nan 8.310 nan 0.000 0.466 39 P HA 0.002 nan 4.420 nan 0.000 0.225 39 P C 1.325 178.648 177.300 0.038 0.000 1.148 39 P CA 1.567 64.685 63.100 0.030 0.000 0.779 39 P CB -0.339 31.377 31.700 0.025 0.000 0.780 40 V N -4.272 115.667 119.914 0.041 0.000 3.578 40 V HA 0.305 4.424 4.120 -0.001 0.000 0.290 40 V C 0.388 176.516 176.094 0.058 0.000 1.376 40 V CA 0.045 62.375 62.300 0.049 0.000 1.083 40 V CB -0.610 31.236 31.823 0.039 0.000 0.911 40 V HN -0.162 nan 8.190 nan 0.000 0.433 41 D N 1.841 122.275 120.400 0.056 0.000 2.485 41 D HA 0.459 5.098 4.640 -0.001 0.000 0.221 41 D C -0.142 176.193 176.300 0.059 0.000 1.112 41 D CA -0.133 53.907 54.000 0.066 0.000 0.911 41 D CB 0.256 41.096 40.800 0.066 0.000 1.019 41 D HN 0.451 nan 8.370 nan 0.000 0.516 42 L N 2.036 123.299 121.223 0.066 0.000 2.387 42 L HA 0.748 5.087 4.340 -0.001 0.000 0.266 42 L C -0.063 176.838 176.870 0.052 0.000 1.059 42 L CA -1.168 53.708 54.840 0.060 0.000 0.801 42 L CB 1.665 43.769 42.059 0.075 0.000 1.223 42 L HN 0.059 nan 8.230 nan 0.000 0.456 43 V N -0.033 119.906 119.914 0.042 0.000 3.000 43 V HA 0.576 4.696 4.120 -0.001 0.000 0.300 43 V C -0.645 175.469 176.094 0.033 0.000 1.251 43 V CA -0.118 62.195 62.300 0.022 0.000 0.972 43 V CB 2.682 34.502 31.823 -0.005 0.000 1.065 43 V HN 0.991 nan 8.190 nan 0.000 0.431 44 T N 2.584 117.155 114.554 0.029 0.000 2.930 44 T HA 0.748 5.097 4.350 -0.001 0.000 0.290 44 T C 1.093 175.804 174.700 0.018 0.000 1.052 44 T CA 0.012 62.148 62.100 0.061 0.000 1.017 44 T CB 1.907 70.882 68.868 0.178 0.000 1.137 44 T HN 1.496 nan 8.240 nan 0.000 0.511 45 A N 0.796 123.636 122.820 0.035 0.000 2.024 45 A HA 0.006 4.326 4.320 -0.001 0.000 0.220 45 A C 2.207 179.787 177.584 -0.007 0.000 1.164 45 A CA 2.165 54.208 52.037 0.011 0.000 0.643 45 A CB -1.658 17.355 19.000 0.023 0.000 0.806 45 A HN 0.926 nan 8.150 nan 0.000 0.451 46 T N 0.070 114.624 114.554 0.001 0.000 2.857 46 T HA -0.095 4.255 4.350 -0.001 0.000 0.266 46 T C 1.381 175.999 174.700 -0.138 0.000 1.048 46 T CA 1.582 63.648 62.100 -0.058 0.000 1.139 46 T CB -0.422 68.405 68.868 -0.068 0.000 0.874 46 T HN 0.600 nan 8.240 nan 0.000 0.455 47 D N 1.337 121.638 120.400 -0.164 0.000 2.104 47 D HA -0.107 4.532 4.640 -0.001 0.000 0.194 47 D C 2.449 178.678 176.300 -0.118 0.000 0.994 47 D CA 1.079 54.982 54.000 -0.161 0.000 0.830 47 D CB -0.140 40.581 40.800 -0.133 0.000 0.959 47 D HN 0.467 nan 8.370 nan 0.000 0.452 48 Q N 0.289 120.035 119.800 -0.091 0.000 2.046 48 Q HA -0.163 4.176 4.340 -0.001 0.000 0.200 48 Q C 2.183 178.137 176.000 -0.077 0.000 0.975 48 Q CA 1.290 57.043 55.803 -0.082 0.000 0.836 48 Q CB -0.223 28.479 28.738 -0.061 0.000 0.896 48 Q HN 0.383 nan 8.270 nan 0.000 0.428 49 K N 0.412 120.774 120.400 -0.063 0.000 2.025 49 K HA -0.071 4.248 4.320 -0.001 0.000 0.207 49 K C 2.016 178.578 176.600 -0.063 0.000 1.049 49 K CA 1.450 57.703 56.287 -0.055 0.000 0.933 49 K CB -0.484 31.994 32.500 -0.036 0.000 0.714 49 K HN -0.052 nan 8.250 nan 0.000 0.438 50 V N 2.187 122.060 119.914 -0.068 0.000 2.332 50 V HA -0.262 3.857 4.120 -0.001 0.000 0.248 50 V C 2.589 178.640 176.094 -0.071 0.000 1.055 50 V CA 2.324 64.585 62.300 -0.065 0.000 1.038 50 V CB -0.589 31.191 31.823 -0.072 0.000 0.651 50 V HN 0.516 nan 8.190 nan 0.000 0.450 51 E N 0.048 120.196 120.200 -0.086 0.000 2.047 51 E HA -0.233 4.117 4.350 -0.001 0.000 0.191 51 E C 2.327 178.861 176.600 -0.110 0.000 0.987 51 E CA 1.257 57.601 56.400 -0.094 0.000 0.799 51 E CB -0.066 29.564 29.700 -0.116 0.000 0.752 51 E HN 0.537 nan 8.360 nan 0.000 0.449 52 K N 0.239 120.573 120.400 -0.109 0.000 2.103 52 K HA -0.184 4.135 4.320 -0.001 0.000 0.207 52 K C 2.265 178.795 176.600 -0.117 0.000 1.048 52 K CA 1.495 57.711 56.287 -0.118 0.000 0.930 52 K CB -0.234 32.209 32.500 -0.094 0.000 0.716 52 K HN 0.314 nan 8.250 nan 0.000 0.444 53 M N 1.186 120.731 119.600 -0.092 0.000 2.099 53 M HA -0.159 4.321 4.480 -0.001 0.000 0.262 53 M C 1.949 178.190 176.300 -0.099 0.000 1.067 53 M CA 1.566 56.816 55.300 -0.082 0.000 1.124 53 M CB -0.279 32.284 32.600 -0.062 0.000 1.353 53 M HN 0.133 nan 8.290 nan 0.000 0.410 54 L N 0.394 121.558 121.223 -0.099 0.000 1.970 54 L HA -0.274 4.065 4.340 -0.001 0.000 0.212 54 L C 2.532 179.312 176.870 -0.151 0.000 1.071 54 L CA 1.502 56.278 54.840 -0.106 0.000 0.751 54 L CB -0.814 41.209 42.059 -0.059 0.000 0.889 54 L HN 0.318 nan 8.230 nan 0.000 0.432 55 I N -0.674 119.771 120.570 -0.209 0.000 2.194 55 I HA -0.320 3.849 4.170 -0.001 0.000 0.246 55 I C 2.632 178.502 176.117 -0.412 0.000 1.093 55 I CA 1.333 62.362 61.300 -0.450 0.000 1.355 55 I CB -0.359 37.287 38.000 -0.591 0.000 1.046 55 I HN 0.237 nan 8.210 nan 0.000 0.413 56 S N 0.318 115.869 115.700 -0.249 0.000 2.355 56 S HA -0.151 4.319 4.470 -0.001 0.000 0.222 56 S C 2.194 176.741 174.600 -0.088 0.000 1.031 56 S CA 1.650 59.753 58.200 -0.162 0.000 0.993 56 S CB -0.217 62.914 63.200 -0.116 0.000 0.859 56 S HN 0.383 nan 8.310 nan 0.000 0.453 57 S N 1.492 117.154 115.700 -0.063 0.000 2.399 57 S HA 0.016 4.485 4.470 -0.001 0.000 0.231 57 S C 1.762 176.432 174.600 0.115 0.000 1.022 57 S CA 0.964 59.178 58.200 0.024 0.000 0.983 57 S CB -0.378 62.818 63.200 -0.007 0.000 0.803 57 S HN 0.406 nan 8.310 nan 0.000 0.480 58 I N 1.098 121.683 120.570 0.025 0.000 2.277 58 I HA -0.111 4.058 4.170 -0.001 0.000 0.243 58 I C 2.455 178.675 176.117 0.172 0.000 1.094 58 I CA 0.992 62.331 61.300 0.064 0.000 1.393 58 I CB -0.268 37.579 38.000 -0.255 0.000 1.078 58 I HN 0.180 nan 8.210 nan 0.000 0.417 59 K N 1.108 121.617 120.400 0.181 0.000 2.218 59 K HA -0.227 4.092 4.320 -0.001 0.000 0.205 59 K C 1.918 178.565 176.600 0.078 0.000 1.046 59 K CA 1.428 57.848 56.287 0.222 0.000 0.933 59 K CB 0.050 32.574 32.500 0.040 0.000 0.728 59 K HN 0.331 nan 8.250 nan 0.000 0.454 60 E N 0.169 120.371 120.200 0.003 0.000 2.028 60 E HA -0.169 4.180 4.350 -0.001 0.000 0.191 60 E C 1.899 178.409 176.600 -0.150 0.000 0.988 60 E CA 1.310 57.676 56.400 -0.058 0.000 0.799 60 E CB 0.139 29.802 29.700 -0.062 0.000 0.755 60 E HN 0.248 nan 8.360 nan 0.000 0.447 61 K N -0.332 119.892 120.400 -0.293 0.000 2.116 61 K HA -0.071 4.248 4.320 -0.001 0.000 0.203 61 K C 0.156 176.342 176.600 -0.689 0.000 1.052 61 K CA 0.809 56.714 56.287 -0.636 0.000 0.952 61 K CB 0.211 32.029 32.500 -1.138 0.000 0.729 61 K HN 0.130 nan 8.250 nan 0.000 0.446 62 Y N 0.473 120.719 120.300 -0.089 0.000 2.638 62 Y HA 0.208 4.757 4.550 -0.001 0.000 0.367 62 Y C -1.967 173.895 175.900 -0.063 0.000 1.001 62 Y CA -2.484 55.497 58.100 -0.198 0.000 1.133 62 Y CB 0.685 38.802 38.460 -0.572 0.000 1.199 62 Y HN 0.029 nan 8.280 nan 0.000 0.642 63 P HA -0.166 nan 4.420 nan 0.000 0.223 63 P C 0.996 178.431 177.300 0.226 0.000 1.144 63 P CA 1.495 64.695 63.100 0.166 0.000 0.783 63 P CB 0.328 32.085 31.700 0.095 0.000 0.771 64 S N -2.752 113.105 115.700 0.261 0.000 2.575 64 S HA 0.046 4.516 4.470 -0.001 0.000 0.215 64 S C 0.739 175.580 174.600 0.402 0.000 0.966 64 S CA -0.497 57.885 58.200 0.303 0.000 0.911 64 S CB -1.046 62.328 63.200 0.290 0.000 0.780 64 S HN 0.309 nan 8.310 nan 0.000 0.514 65 H N 1.189 120.377 119.070 0.197 0.000 2.505 65 H HA 0.473 5.029 4.556 -0.001 0.000 0.355 65 H C -0.113 175.141 175.328 -0.123 0.000 1.179 65 H CA -0.691 55.402 56.048 0.075 0.000 1.343 65 H CB 1.088 30.979 29.762 0.215 0.000 1.501 65 H HN 0.184 nan 8.280 nan 0.000 0.569 66 S N 1.199 116.844 115.700 -0.091 0.000 2.654 66 S HA 0.431 4.901 4.470 -0.001 0.000 0.283 66 S C -0.892 173.524 174.600 -0.306 0.000 1.180 66 S CA -0.655 57.494 58.200 -0.086 0.000 1.021 66 S CB 0.667 63.855 63.200 -0.020 0.000 1.018 66 S HN 0.309 nan 8.310 nan 0.000 0.532 67 F N 0.535 120.595 119.950 0.184 0.000 2.576 67 F HA 0.612 5.138 4.527 -0.001 0.000 0.313 67 F C -0.290 175.581 175.800 0.118 0.000 1.078 67 F CA -0.785 57.326 58.000 0.185 0.000 0.921 67 F CB 1.248 40.328 39.000 0.133 0.000 1.232 67 F HN 0.260 nan 8.300 nan 0.000 0.459 68 I N 1.840 122.594 120.570 0.307 0.000 2.497 68 I HA 0.574 4.744 4.170 -0.001 0.000 0.284 68 I C -0.354 175.861 176.117 0.163 0.000 1.060 68 I CA -0.414 61.014 61.300 0.213 0.000 1.071 68 I CB 1.806 39.943 38.000 0.229 0.000 1.216 68 I HN 0.739 nan 8.210 nan 0.000 0.442 69 G N 3.509 112.308 108.800 -0.002 0.000 2.542 69 G HA2 0.306 4.266 3.960 -0.001 0.000 0.311 69 G HA3 0.306 4.266 3.960 -0.001 0.000 0.311 69 G C 0.298 174.859 174.900 -0.564 0.000 1.298 69 G CA -0.338 44.654 45.100 -0.179 0.000 0.973 69 G HN 0.739 nan 8.290 nan 0.000 0.487 70 E N 0.820 120.420 120.200 -0.998 0.000 2.033 70 E HA -0.205 4.145 4.350 -0.001 0.000 0.199 70 E C 1.649 177.805 176.600 -0.741 0.000 1.011 70 E CA 1.702 57.172 56.400 -1.549 0.000 0.815 70 E CB 0.121 29.000 29.700 -1.369 0.000 0.755 70 E HN 0.478 nan 8.360 nan 0.000 0.451 71 E N 0.221 120.154 120.200 -0.445 0.000 2.208 71 E HA -0.078 4.271 4.350 -0.001 0.000 0.193 71 E C 2.233 178.708 176.600 -0.209 0.000 0.988 71 E CA 0.761 57.003 56.400 -0.264 0.000 0.828 71 E CB -0.092 29.494 29.700 -0.189 0.000 0.763 71 E HN 0.184 nan 8.360 nan 0.000 0.478 72 S N 0.647 116.218 115.700 -0.215 0.000 2.371 72 S HA -0.075 4.395 4.470 -0.001 0.000 0.224 72 S C 2.265 176.792 174.600 -0.122 0.000 1.029 72 S CA 0.810 58.926 58.200 -0.140 0.000 0.978 72 S CB -0.146 62.988 63.200 -0.109 0.000 0.833 72 S HN 0.056 nan 8.310 nan 0.000 0.466 73 V N 2.161 121.970 119.914 -0.174 0.000 2.343 73 V HA -0.184 3.935 4.120 -0.001 0.000 0.247 73 V C 2.640 178.684 176.094 -0.084 0.000 1.051 73 V CA 1.662 63.897 62.300 -0.107 0.000 1.036 73 V CB -1.166 30.581 31.823 -0.127 0.000 0.654 73 V HN 0.537 nan 8.190 nan 0.000 0.451 74 A N -0.016 122.723 122.820 -0.135 0.000 1.972 74 A HA -0.049 4.271 4.320 -0.001 0.000 0.219 74 A C 2.239 179.789 177.584 -0.057 0.000 1.169 74 A CA 1.750 53.736 52.037 -0.084 0.000 0.635 74 A CB -0.577 18.360 19.000 -0.106 0.000 0.810 74 A HN 0.594 nan 8.150 nan 0.000 0.446 75 A N -2.136 120.643 122.820 -0.069 0.000 2.235 75 A HA 0.413 4.732 4.320 -0.001 0.000 0.208 75 A C 1.681 179.246 177.584 -0.031 0.000 1.172 75 A CA 1.385 53.393 52.037 -0.049 0.000 0.786 75 A CB -0.683 18.282 19.000 -0.059 0.000 0.804 75 A HN 1.720 nan 8.150 nan 0.000 0.479 76 G N -1.429 107.356 108.800 -0.024 0.000 2.480 76 G HA2 -0.137 3.823 3.960 -0.001 0.000 0.193 76 G HA3 -0.137 3.823 3.960 -0.001 0.000 0.193 76 G C -0.006 174.894 174.900 0.001 0.000 1.004 76 G CA -0.056 45.039 45.100 -0.008 0.000 0.696 76 G HN 0.336 nan 8.290 nan 0.000 0.478 77 E N 1.071 121.268 120.200 -0.005 0.000 2.418 77 E HA 0.323 4.672 4.350 -0.001 0.000 0.261 77 E C 0.101 176.720 176.600 0.031 0.000 1.070 77 E CA 0.137 56.545 56.400 0.013 0.000 0.931 77 E CB 0.921 30.626 29.700 0.007 0.000 0.954 77 E HN 0.242 nan 8.360 nan 0.000 0.439 78 K N 0.910 121.339 120.400 0.048 0.000 2.138 78 K HA 0.190 4.509 4.320 -0.001 0.000 0.263 78 K C -0.656 175.999 176.600 0.091 0.000 0.965 78 K CA -0.485 55.841 56.287 0.065 0.000 0.868 78 K CB 1.023 33.554 32.500 0.051 0.000 1.083 78 K HN 0.404 nan 8.250 nan 0.000 0.443 79 S N 3.810 119.586 115.700 0.128 0.000 3.869 79 S HA 0.243 4.713 4.470 -0.001 0.000 0.241 79 S C 0.191 174.852 174.600 0.101 0.000 1.363 79 S CA -0.775 57.526 58.200 0.168 0.000 0.894 79 S CB -0.656 62.719 63.200 0.291 0.000 1.519 79 S HN 0.449 nan 8.310 nan 0.000 0.470 80 I N 3.127 123.740 120.570 0.073 0.000 2.389 80 I HA 0.524 4.693 4.170 -0.001 0.000 0.288 80 I C -0.905 175.224 176.117 0.020 0.000 0.999 80 I CA -1.324 59.998 61.300 0.037 0.000 1.129 80 I CB 1.568 39.586 38.000 0.029 0.000 1.288 80 I HN 0.551 nan 8.210 nan 0.000 0.444 81 L N 8.639 129.857 121.223 -0.008 0.000 2.289 81 L HA 0.705 5.045 4.340 -0.001 0.000 0.285 81 L C 0.220 177.055 176.870 -0.058 0.000 1.049 81 L CA 0.369 55.184 54.840 -0.041 0.000 0.804 81 L CB 1.165 43.187 42.059 -0.061 0.000 1.195 81 L HN 0.836 nan 8.230 nan 0.000 0.428 82 T N -0.558 113.950 114.554 -0.077 0.000 2.804 82 T HA 0.409 4.759 4.350 -0.001 0.000 0.272 82 T C 0.409 175.037 174.700 -0.119 0.000 0.986 82 T CA -0.548 61.505 62.100 -0.077 0.000 0.999 82 T CB 0.819 69.654 68.868 -0.054 0.000 1.307 82 T HN 0.527 nan 8.240 nan 0.000 0.586 83 D N 0.186 120.523 120.400 -0.105 0.000 2.355 83 D HA 0.072 4.711 4.640 -0.001 0.000 0.218 83 D C 0.409 176.609 176.300 -0.167 0.000 1.004 83 D CA 0.331 54.255 54.000 -0.128 0.000 0.880 83 D CB -0.197 40.554 40.800 -0.081 0.000 0.911 83 D HN 0.458 nan 8.370 nan 0.000 0.528 84 N N 1.431 120.038 118.700 -0.154 0.000 2.518 84 N HA 0.060 4.799 4.740 -0.001 0.000 0.266 84 N C -2.664 172.638 175.510 -0.346 0.000 1.196 84 N CA -1.307 51.637 53.050 -0.176 0.000 0.947 84 N CB 0.881 39.312 38.487 -0.094 0.000 1.098 84 N HN -0.265 nan 8.380 nan 0.000 0.450 85 P HA 0.000 nan 4.420 nan 0.000 0.256 85 P C -1.133 175.757 177.300 -0.684 0.000 1.189 85 P CA 0.573 63.141 63.100 -0.886 0.000 0.808 85 P CB 0.166 31.193 31.700 -1.122 0.000 0.793 86 T N 3.909 118.032 114.554 -0.719 0.000 2.823 86 T HA 0.344 4.694 4.350 -0.001 0.000 0.279 86 T C -0.768 173.706 174.700 -0.377 0.000 0.998 86 T CA -0.301 61.561 62.100 -0.397 0.000 0.994 86 T CB 0.619 69.330 68.868 -0.262 0.000 0.960 86 T HN 0.183 nan 8.240 nan 0.000 0.448 87 W N 3.206 124.388 121.300 -0.197 0.000 2.291 87 W HA 0.549 5.208 4.660 -0.001 0.000 0.312 87 W C -0.296 176.268 176.519 0.074 0.000 1.061 87 W CA -0.843 56.509 57.345 0.011 0.000 1.296 87 W CB 0.275 29.803 29.460 0.113 0.000 1.223 87 W HN 0.414 nan 8.180 nan 0.000 0.421 88 I N 5.932 126.638 120.570 0.227 0.000 2.297 88 I HA 0.308 4.477 4.170 -0.001 0.000 0.291 88 I C -0.086 176.201 176.117 0.284 0.000 1.033 88 I CA -0.504 60.935 61.300 0.232 0.000 1.253 88 I CB 0.231 38.323 38.000 0.153 0.000 1.396 88 I HN 0.212 nan 8.210 nan 0.000 0.476 89 I N 5.518 126.257 120.570 0.280 0.000 2.474 89 I HA 0.311 4.481 4.170 -0.001 0.000 0.294 89 I C -0.543 175.658 176.117 0.141 0.000 1.005 89 I CA -0.414 61.020 61.300 0.223 0.000 1.113 89 I CB 2.047 40.165 38.000 0.196 0.000 1.289 89 I HN 0.453 nan 8.210 nan 0.000 0.436 90 D N 8.105 128.596 120.400 0.152 0.000 2.440 90 D HA 0.274 4.913 4.640 -0.001 0.000 0.252 90 D C -1.755 174.581 176.300 0.060 0.000 1.180 90 D CA -2.156 51.910 54.000 0.109 0.000 0.894 90 D CB 2.050 43.005 40.800 0.257 0.000 1.111 90 D HN 0.138 nan 8.370 nan 0.000 0.544 91 P HA -0.095 nan 4.420 nan 0.000 0.214 91 P C 0.317 177.593 177.300 -0.039 0.000 1.163 91 P CA 1.001 64.079 63.100 -0.036 0.000 0.889 91 P CB 0.815 32.460 31.700 -0.091 0.000 0.790 92 I N -0.466 120.071 120.570 -0.055 0.000 2.531 92 I HA 0.245 4.414 4.170 -0.001 0.000 0.283 92 I C -0.800 175.327 176.117 0.018 0.000 1.083 92 I CA -0.786 60.474 61.300 -0.067 0.000 1.071 92 I CB 1.991 39.847 38.000 -0.239 0.000 1.210 92 I HN -0.231 nan 8.210 nan 0.000 0.450 93 D N 5.460 125.905 120.400 0.074 0.000 2.359 93 D HA 0.552 5.191 4.640 -0.001 0.000 0.230 93 D C 0.650 177.023 176.300 0.120 0.000 1.118 93 D CA 0.399 54.469 54.000 0.117 0.000 0.844 93 D CB 1.029 41.904 40.800 0.125 0.000 1.059 93 D HN 0.818 nan 8.370 nan 0.000 0.493 94 G N 2.695 111.573 108.800 0.131 0.000 2.455 94 G HA2 -0.214 3.746 3.960 -0.001 0.000 0.169 94 G HA3 -0.214 3.746 3.960 -0.001 0.000 0.169 94 G C 1.036 176.052 174.900 0.193 0.000 1.074 94 G CA 0.088 45.286 45.100 0.164 0.000 0.796 94 G HN 0.495 nan 8.290 nan 0.000 0.489 95 T N 0.329 114.975 114.554 0.153 0.000 2.720 95 T HA -0.128 4.221 4.350 -0.001 0.000 0.268 95 T C 2.611 177.462 174.700 0.251 0.000 1.037 95 T CA 2.251 64.455 62.100 0.173 0.000 1.144 95 T CB -0.216 68.713 68.868 0.102 0.000 0.864 95 T HN 0.468 nan 8.240 nan 0.000 0.444 96 T N 2.269 116.946 114.554 0.206 0.000 2.788 96 T HA -0.095 4.254 4.350 -0.001 0.000 0.268 96 T C 2.025 176.914 174.700 0.314 0.000 1.044 96 T CA 1.042 63.283 62.100 0.235 0.000 1.139 96 T CB -0.359 68.608 68.868 0.166 0.000 0.867 96 T HN 0.301 nan 8.240 nan 0.000 0.454 97 N N 0.779 119.650 118.700 0.284 0.000 2.142 97 N HA 0.008 4.747 4.740 -0.001 0.000 0.186 97 N C 1.413 177.137 175.510 0.356 0.000 1.023 97 N CA 0.634 53.897 53.050 0.356 0.000 0.852 97 N CB -0.606 38.132 38.487 0.419 0.000 0.998 97 N HN 0.335 nan 8.380 nan 0.000 0.424 98 F N 1.553 121.603 119.950 0.168 0.000 2.069 98 F HA -0.179 4.348 4.527 -0.001 0.000 0.298 98 F C 2.064 177.911 175.800 0.079 0.000 1.113 98 F CA 1.103 59.168 58.000 0.109 0.000 1.214 98 F CB -0.465 38.583 39.000 0.080 0.000 0.978 98 F HN -0.185 nan 8.300 nan 0.000 0.474 99 V N -0.280 119.709 119.914 0.126 0.000 2.594 99 V HA -0.292 3.827 4.120 -0.001 0.000 0.253 99 V C 2.037 178.006 176.094 -0.208 0.000 1.069 99 V CA 2.106 64.358 62.300 -0.080 0.000 1.082 99 V CB -0.863 30.938 31.823 -0.038 0.000 0.680 99 V HN 0.454 nan 8.190 nan 0.000 0.469 100 H N -0.539 118.548 119.070 0.028 0.000 2.622 100 H HA 0.277 4.832 4.556 -0.001 0.000 0.269 100 H C 1.099 176.455 175.328 0.048 0.000 0.977 100 H CA 0.103 56.178 56.048 0.045 0.000 1.179 100 H CB 0.334 30.149 29.762 0.088 0.000 1.458 100 H HN 0.362 nan 8.280 nan 0.000 0.531 101 R N -0.882 119.675 120.500 0.095 0.000 3.872 101 R HA -0.189 4.151 4.340 -0.001 0.000 0.341 101 R C -0.417 175.949 176.300 0.110 0.000 1.172 101 R CA 0.245 56.364 56.100 0.031 0.000 0.901 101 R CB -2.429 27.857 30.300 -0.023 0.000 1.422 101 R HN 0.072 nan 8.270 nan 0.000 0.523 102 F N 3.970 123.967 119.950 0.078 0.000 2.506 102 F HA 0.151 4.677 4.527 -0.001 0.000 0.371 102 F C -0.997 174.830 175.800 0.046 0.000 1.078 102 F CA -2.171 55.880 58.000 0.085 0.000 1.195 102 F CB 0.680 39.763 39.000 0.138 0.000 1.099 102 F HN -0.107 nan 8.300 nan 0.000 0.548 103 P HA -0.183 nan 4.420 nan 0.000 0.303 103 P C -0.956 175.862 177.300 -0.804 0.000 1.438 103 P CA 1.063 63.815 63.100 -0.580 0.000 0.737 103 P CB -0.860 30.399 31.700 -0.735 0.000 1.402 104 F N 0.332 120.306 119.950 0.040 0.000 2.828 104 F HA 0.262 4.789 4.527 -0.001 0.000 0.355 104 F C 0.097 175.984 175.800 0.145 0.000 1.200 104 F CA -1.157 56.902 58.000 0.097 0.000 1.062 104 F CB 1.836 40.928 39.000 0.153 0.000 1.351 104 F HN -0.250 nan 8.300 nan 0.000 0.504 105 V N 0.295 120.347 119.914 0.229 0.000 2.808 105 V HA 1.028 5.147 4.120 -0.001 0.000 0.308 105 V C -1.032 175.138 176.094 0.127 0.000 1.099 105 V CA -0.877 61.543 62.300 0.199 0.000 0.920 105 V CB 1.390 33.353 31.823 0.232 0.000 1.014 105 V HN 0.831 nan 8.190 nan 0.000 0.425 106 A N 3.539 126.431 122.820 0.120 0.000 2.454 106 A HA 0.930 5.249 4.320 -0.001 0.000 0.302 106 A C -0.933 176.719 177.584 0.114 0.000 1.079 106 A CA -0.779 51.323 52.037 0.109 0.000 0.731 106 A CB 2.239 21.315 19.000 0.125 0.000 1.299 106 A HN 1.518 nan 8.150 nan 0.000 0.413 107 V N 1.534 121.540 119.914 0.152 0.000 2.370 107 V HA 0.598 4.718 4.120 -0.001 0.000 0.283 107 V C 0.399 176.603 176.094 0.182 0.000 1.023 107 V CA -0.286 62.106 62.300 0.153 0.000 0.857 107 V CB 1.230 33.163 31.823 0.183 0.000 0.985 107 V HN 0.885 nan 8.190 nan 0.000 0.443 108 S N 5.857 121.657 115.700 0.166 0.000 2.501 108 S HA 0.827 5.296 4.470 -0.001 0.000 0.301 108 S C -0.858 173.867 174.600 0.209 0.000 1.096 108 S CA -0.523 57.788 58.200 0.185 0.000 1.063 108 S CB 0.814 64.115 63.200 0.169 0.000 1.042 108 S HN 0.558 nan 8.310 nan 0.000 0.494 109 I N 3.166 123.877 120.570 0.235 0.000 2.548 109 I HA 0.479 4.649 4.170 -0.001 0.000 0.287 109 I C 0.209 176.470 176.117 0.241 0.000 1.103 109 I CA -0.736 60.739 61.300 0.290 0.000 1.049 109 I CB 2.197 40.425 38.000 0.380 0.000 1.232 109 I HN 0.744 nan 8.210 nan 0.000 0.429 110 G N 4.867 113.770 108.800 0.171 0.000 2.495 110 G HA2 0.668 4.627 3.960 -0.001 0.000 0.318 110 G HA3 0.668 4.627 3.960 -0.001 0.000 0.318 110 G C -1.847 172.956 174.900 -0.162 0.000 1.257 110 G CA -0.398 44.709 45.100 0.012 0.000 0.962 110 G HN 0.369 nan 8.290 nan 0.000 0.483 111 F N 2.589 122.101 119.950 -0.731 0.000 2.460 111 F HA 0.735 5.262 4.527 -0.001 0.000 0.341 111 F C -0.006 175.258 175.800 -0.893 0.000 1.130 111 F CA -1.093 56.220 58.000 -1.144 0.000 0.962 111 F CB 1.668 39.335 39.000 -2.222 0.000 1.171 111 F HN 0.667 nan 8.300 nan 0.000 0.436 112 A N 5.302 127.351 122.820 -1.286 0.000 2.350 112 A HA 0.864 5.184 4.320 -0.001 0.000 0.324 112 A C -1.727 175.127 177.584 -1.216 0.000 1.118 112 A CA -0.672 50.764 52.037 -1.002 0.000 0.783 112 A CB 1.557 20.231 19.000 -0.544 0.000 1.236 112 A HN 0.600 nan 8.150 nan 0.000 0.457 113 V N 1.966 121.349 119.914 -0.885 0.000 2.686 113 V HA 0.368 4.488 4.120 -0.001 0.000 0.306 113 V C 0.193 176.071 176.094 -0.361 0.000 1.065 113 V CA -0.508 61.378 62.300 -0.691 0.000 0.894 113 V CB 1.231 32.632 31.823 -0.703 0.000 1.004 113 V HN 1.111 nan 8.190 nan 0.000 0.424 114 N N 3.321 121.867 118.700 -0.257 0.000 2.747 114 N HA -0.207 4.532 4.740 -0.001 0.000 0.249 114 N C 0.506 175.922 175.510 -0.155 0.000 1.107 114 N CA 0.732 53.690 53.050 -0.153 0.000 0.707 114 N CB -0.752 37.680 38.487 -0.092 0.000 1.054 114 N HN 0.902 nan 8.380 nan 0.000 0.555 115 K N -3.488 116.789 120.400 -0.204 0.000 3.500 115 K HA -0.236 4.083 4.320 -0.001 0.000 0.313 115 K C -0.486 176.015 176.600 -0.166 0.000 1.338 115 K CA 1.341 57.523 56.287 -0.176 0.000 0.963 115 K CB -0.702 31.725 32.500 -0.121 0.000 1.267 115 K HN 0.226 nan 8.250 nan 0.000 0.448 116 K N 0.799 121.083 120.400 -0.193 0.000 2.203 116 K HA 0.427 4.747 4.320 -0.001 0.000 0.251 116 K C -0.002 176.457 176.600 -0.234 0.000 0.944 116 K CA -0.740 55.454 56.287 -0.154 0.000 0.829 116 K CB 0.926 33.363 32.500 -0.105 0.000 1.125 116 K HN -0.031 nan 8.250 nan 0.000 0.430 117 I N 3.063 123.530 120.570 -0.172 0.000 2.452 117 I HA 0.049 4.218 4.170 -0.001 0.000 0.287 117 I C 1.203 177.212 176.117 -0.179 0.000 1.079 117 I CA 0.262 61.431 61.300 -0.219 0.000 1.387 117 I CB 1.148 39.077 38.000 -0.118 0.000 1.404 117 I HN 0.742 nan 8.210 nan 0.000 0.522 118 E N 6.232 126.268 120.200 -0.273 0.000 2.140 118 E HA 0.051 4.400 4.350 -0.001 0.000 0.191 118 E C -0.338 176.342 176.600 0.133 0.000 0.973 118 E CA 0.934 57.291 56.400 -0.072 0.000 0.829 118 E CB 0.363 30.002 29.700 -0.101 0.000 0.781 118 E HN 0.501 nan 8.360 nan 0.000 0.466 119 F N -3.083 116.898 119.950 0.051 0.000 2.741 119 F HA 0.795 5.322 4.527 -0.001 0.000 0.313 119 F C -0.259 175.576 175.800 0.060 0.000 1.153 119 F CA -0.961 57.077 58.000 0.064 0.000 0.931 119 F CB 0.930 39.970 39.000 0.066 0.000 1.335 119 F HN -0.143 nan 8.300 nan 0.000 0.460 120 G N 0.314 109.370 108.800 0.426 0.000 2.746 120 G HA2 0.611 4.570 3.960 -0.001 0.000 0.297 120 G HA3 0.611 4.570 3.960 -0.001 0.000 0.297 120 G C -2.578 172.523 174.900 0.334 0.000 1.426 120 G CA -1.040 44.239 45.100 0.297 0.000 0.989 120 G HN 0.818 nan 8.290 nan 0.000 0.520 121 V N 1.267 121.367 119.914 0.311 0.000 2.525 121 V HA 0.600 4.719 4.120 -0.001 0.000 0.299 121 V C -0.599 175.650 176.094 0.258 0.000 1.034 121 V CA -0.689 61.777 62.300 0.276 0.000 0.863 121 V CB 1.743 33.725 31.823 0.266 0.000 0.999 121 V HN 0.633 nan 8.190 nan 0.000 0.423 122 V N 5.387 125.471 119.914 0.283 0.000 2.443 122 V HA 0.417 4.537 4.120 -0.001 0.000 0.293 122 V C -1.347 174.987 176.094 0.400 0.000 1.021 122 V CA -0.718 61.756 62.300 0.289 0.000 0.848 122 V CB 1.822 33.772 31.823 0.211 0.000 0.998 122 V HN 0.765 nan 8.190 nan 0.000 0.424 123 Y N 3.649 124.061 120.300 0.187 0.000 2.334 123 Y HA 0.537 5.086 4.550 -0.001 0.000 0.336 123 Y C 0.457 176.453 175.900 0.160 0.000 0.960 123 Y CA -0.673 57.521 58.100 0.156 0.000 1.164 123 Y CB 1.958 40.477 38.460 0.098 0.000 1.155 123 Y HN 0.554 nan 8.280 nan 0.000 0.478 124 S N 6.079 121.657 115.700 -0.204 0.000 2.642 124 S HA 0.146 4.616 4.470 -0.001 0.000 0.309 124 S C 1.328 175.571 174.600 -0.594 0.000 1.125 124 S CA -0.259 57.829 58.200 -0.188 0.000 1.055 124 S CB -0.905 62.333 63.200 0.064 0.000 1.157 124 S HN 0.958 nan 8.310 nan 0.000 0.513 125 c N 4.251 122.475 118.600 -0.627 0.000 2.429 125 c HA -0.043 4.527 4.570 -0.001 0.000 0.277 125 c C 2.210 176.135 174.090 -0.275 0.000 1.262 125 c CA 0.968 56.938 56.329 -0.598 0.000 1.733 125 c CB -1.571 40.840 42.510 -0.165 0.000 2.010 125 c HN 0.617 nan 8.230 nan 0.000 0.483 126 V N 1.996 121.802 119.914 -0.180 0.000 2.332 126 V HA -0.231 3.888 4.120 -0.001 0.000 0.248 126 V C 2.728 178.720 176.094 -0.170 0.000 1.055 126 V CA 2.663 64.870 62.300 -0.155 0.000 1.038 126 V CB -0.879 30.828 31.823 -0.192 0.000 0.651 126 V HN 0.671 nan 8.190 nan 0.000 0.450 127 E N -0.147 119.939 120.200 -0.190 0.000 2.442 127 E HA 0.199 4.548 4.350 -0.001 0.000 0.195 127 E C 1.571 178.105 176.600 -0.110 0.000 1.030 127 E CA 0.554 56.870 56.400 -0.140 0.000 0.869 127 E CB 0.054 29.696 29.700 -0.097 0.000 0.857 127 E HN 0.645 nan 8.360 nan 0.000 0.505 128 G N 2.386 111.088 108.800 -0.163 0.000 2.246 128 G HA2 -0.311 3.649 3.960 -0.001 0.000 0.273 128 G HA3 -0.311 3.649 3.960 -0.001 0.000 0.273 128 G C -0.231 174.669 174.900 -0.001 0.000 1.055 128 G CA 0.249 45.319 45.100 -0.050 0.000 0.851 128 G HN 0.123 nan 8.290 nan 0.000 0.500 129 K N -0.564 119.764 120.400 -0.120 0.000 2.265 129 K HA 0.582 4.902 4.320 -0.001 0.000 0.267 129 K C -0.097 176.481 176.600 -0.037 0.000 0.994 129 K CA -0.909 55.293 56.287 -0.141 0.000 0.860 129 K CB 1.325 33.674 32.500 -0.252 0.000 1.099 129 K HN 0.145 nan 8.250 nan 0.000 0.448 130 M N 4.282 123.901 119.600 0.031 0.000 2.066 130 M HA 0.274 4.753 4.480 -0.001 0.000 0.340 130 M C -1.763 174.539 176.300 0.002 0.000 1.053 130 M CA -0.383 55.026 55.300 0.181 0.000 0.983 130 M CB 0.347 33.034 32.600 0.146 0.000 1.520 130 M HN 0.380 nan 8.290 nan 0.000 0.428 131 Y N 3.217 123.631 120.300 0.190 0.000 2.326 131 Y HA 0.682 5.232 4.550 -0.001 0.000 0.337 131 Y C 0.510 176.508 175.900 0.163 0.000 1.023 131 Y CA -0.345 57.849 58.100 0.156 0.000 1.143 131 Y CB 1.300 39.832 38.460 0.121 0.000 1.183 131 Y HN 0.725 nan 8.280 nan 0.000 0.485 132 T N -0.113 114.635 114.554 0.324 0.000 2.896 132 T HA 0.950 5.300 4.350 -0.001 0.000 0.297 132 T C -0.976 173.895 174.700 0.286 0.000 1.108 132 T CA -1.064 61.194 62.100 0.263 0.000 1.004 132 T CB 2.045 71.020 68.868 0.179 0.000 1.159 132 T HN 0.861 nan 8.240 nan 0.000 0.499 133 A N 1.291 124.264 122.820 0.254 0.000 2.530 133 A HA 0.748 5.068 4.320 -0.001 0.000 0.297 133 A C -0.890 176.843 177.584 0.247 0.000 1.059 133 A CA -0.925 51.257 52.037 0.242 0.000 0.782 133 A CB 1.528 20.633 19.000 0.175 0.000 1.301 133 A HN 0.982 nan 8.150 nan 0.000 0.394 134 R N 1.737 122.376 120.500 0.231 0.000 2.532 134 R HA 0.520 4.859 4.340 -0.001 0.000 0.295 134 R C -0.127 176.288 176.300 0.191 0.000 0.968 134 R CA -0.557 55.688 56.100 0.241 0.000 0.916 134 R CB 1.097 31.509 30.300 0.187 0.000 1.124 134 R HN 0.681 nan 8.270 nan 0.000 0.463 135 K N 2.530 123.039 120.400 0.182 0.000 2.453 135 K HA 0.112 4.432 4.320 -0.001 0.000 0.280 135 K C 0.208 176.878 176.600 0.118 0.000 1.045 135 K CA 1.522 57.885 56.287 0.127 0.000 1.059 135 K CB 0.013 32.580 32.500 0.110 0.000 0.901 135 K HN 0.882 nan 8.250 nan 0.000 0.475 136 G N 3.798 112.653 108.800 0.092 0.000 2.184 136 G HA2 -0.250 3.710 3.960 -0.001 0.000 0.264 136 G HA3 -0.250 3.710 3.960 -0.001 0.000 0.264 136 G C 0.662 175.619 174.900 0.096 0.000 0.975 136 G CA 0.363 45.512 45.100 0.082 0.000 0.642 136 G HN 0.669 nan 8.290 nan 0.000 0.536 137 K N 0.264 120.740 120.400 0.127 0.000 2.367 137 K HA 0.451 4.770 4.320 -0.001 0.000 0.195 137 K C 1.235 177.972 176.600 0.228 0.000 1.060 137 K CA 0.893 57.281 56.287 0.169 0.000 1.022 137 K CB 1.053 33.661 32.500 0.180 0.000 0.894 137 K HN 1.659 nan 8.250 nan 0.000 0.540 138 G N 1.012 109.899 108.800 0.145 0.000 2.555 138 G HA2 0.084 4.044 3.960 -0.001 0.000 0.686 138 G HA3 0.084 4.044 3.960 -0.001 0.000 0.686 138 G C -1.298 173.599 174.900 -0.004 0.000 1.275 138 G CA -0.546 44.556 45.100 0.003 0.000 0.871 138 G HN 0.289 nan 8.290 nan 0.000 0.603 139 A N -0.082 122.585 122.820 -0.256 0.000 2.337 139 A HA 0.989 5.309 4.320 -0.001 0.000 0.329 139 A C -0.780 176.575 177.584 -0.382 0.000 1.146 139 A CA -0.455 51.521 52.037 -0.101 0.000 0.800 139 A CB 0.913 19.894 19.000 -0.033 0.000 1.220 139 A HN 1.428 nan 8.150 nan 0.000 0.472 140 F N -0.051 119.964 119.950 0.110 0.000 2.613 140 F HA 0.621 5.147 4.527 -0.001 0.000 0.314 140 F C -0.086 175.776 175.800 0.104 0.000 1.075 140 F CA -0.764 57.290 58.000 0.090 0.000 0.945 140 F CB 2.140 41.172 39.000 0.053 0.000 1.310 140 F HN 0.630 nan 8.300 nan 0.000 0.467 141 C N 3.264 122.697 119.300 0.221 0.000 2.407 141 C HA 0.534 4.994 4.460 -0.001 0.000 0.328 141 C C -0.518 174.467 174.990 -0.008 0.000 1.137 141 C CA -0.835 58.166 59.018 -0.029 0.000 1.390 141 C CB -1.203 26.436 27.740 -0.169 0.000 1.989 141 C HN 0.836 nan 8.230 nan 0.000 0.432 142 N N 3.685 122.373 118.700 -0.021 0.000 2.725 142 N HA -0.175 4.565 4.740 -0.001 0.000 0.251 142 N C 0.919 176.449 175.510 0.034 0.000 1.031 142 N CA 2.127 55.175 53.050 -0.002 0.000 0.720 142 N CB -1.296 37.177 38.487 -0.024 0.000 0.930 142 N HN 1.912 nan 8.380 nan 0.000 0.543 143 G N -1.191 107.646 108.800 0.061 0.000 2.155 143 G HA2 -0.338 3.622 3.960 -0.001 0.000 0.257 143 G HA3 -0.338 3.622 3.960 -0.001 0.000 0.257 143 G C -0.187 174.832 174.900 0.199 0.000 0.983 143 G CA 0.625 45.755 45.100 0.049 0.000 0.676 143 G HN 0.566 nan 8.290 nan 0.000 0.528 144 Q N -0.263 119.696 119.800 0.265 0.000 2.331 144 Q HA 0.442 4.781 4.340 -0.001 0.000 0.267 144 Q C 0.046 176.193 176.000 0.245 0.000 1.006 144 Q CA -0.768 55.179 55.803 0.240 0.000 0.818 144 Q CB 1.904 30.710 28.738 0.114 0.000 1.276 144 Q HN 0.299 nan 8.270 nan 0.000 0.450 145 K N 3.038 123.512 120.400 0.124 0.000 2.451 145 K HA 0.161 4.480 4.320 -0.001 0.000 0.280 145 K C -0.708 175.780 176.600 -0.186 0.000 1.020 145 K CA 0.069 56.153 56.287 -0.338 0.000 1.008 145 K CB 0.437 32.754 32.500 -0.306 0.000 0.917 145 K HN 0.492 nan 8.250 nan 0.000 0.478 146 L N 3.375 124.458 121.223 -0.233 0.000 2.375 146 L HA 0.418 4.757 4.340 -0.001 0.000 0.268 146 L C -0.227 176.586 176.870 -0.095 0.000 1.058 146 L CA -0.653 54.135 54.840 -0.087 0.000 0.803 146 L CB 1.543 43.593 42.059 -0.016 0.000 1.212 146 L HN 0.689 nan 8.230 nan 0.000 0.451 147 Q N 1.158 120.931 119.800 -0.045 0.000 2.313 147 Q HA 0.367 4.706 4.340 -0.001 0.000 0.260 147 Q C -1.029 174.959 176.000 -0.020 0.000 0.972 147 Q CA -0.628 55.151 55.803 -0.040 0.000 0.886 147 Q CB 2.601 31.317 28.738 -0.037 0.000 1.373 147 Q HN 0.517 nan 8.270 nan 0.000 0.416 148 V N 1.228 121.129 119.914 -0.022 0.000 3.287 148 V HA 0.426 4.545 4.120 -0.001 0.000 0.306 148 V C 0.503 176.592 176.094 -0.008 0.000 1.103 148 V CA 0.207 62.498 62.300 -0.015 0.000 1.159 148 V CB 0.894 32.706 31.823 -0.019 0.000 1.036 148 V HN 0.863 nan 8.190 nan 0.000 0.487 149 S N 1.950 117.648 115.700 -0.004 0.000 2.617 149 S HA 0.268 4.737 4.470 -0.001 0.000 0.259 149 S C 0.259 174.855 174.600 -0.006 0.000 1.301 149 S CA -0.166 58.034 58.200 -0.001 0.000 0.984 149 S CB 0.663 63.864 63.200 0.002 0.000 0.954 149 S HN 0.832 nan 8.310 nan 0.000 0.572 150 Q N -0.629 119.167 119.800 -0.006 0.000 2.155 150 Q HA 0.243 4.582 4.340 -0.001 0.000 0.220 150 Q C -0.608 175.384 176.000 -0.014 0.000 0.819 150 Q CA -0.262 55.536 55.803 -0.010 0.000 1.032 150 Q CB 0.454 29.188 28.738 -0.007 0.000 1.151 150 Q HN 0.631 nan 8.270 nan 0.000 0.487 151 Q N 1.638 121.427 119.800 -0.018 0.000 2.271 151 Q HA -0.025 4.314 4.340 -0.001 0.000 0.273 151 Q C 0.029 176.010 176.000 -0.032 0.000 1.051 151 Q CA 0.907 56.693 55.803 -0.029 0.000 0.901 151 Q CB 0.553 29.267 28.738 -0.040 0.000 1.174 151 Q HN 0.215 nan 8.270 nan 0.000 0.385 152 E N 2.345 122.524 120.200 -0.034 0.000 2.562 152 E HA 0.077 4.426 4.350 -0.001 0.000 0.214 152 E C -0.724 175.851 176.600 -0.041 0.000 0.979 152 E CA -0.043 56.338 56.400 -0.033 0.000 1.002 152 E CB 0.739 30.423 29.700 -0.025 0.000 1.048 152 E HN 0.459 nan 8.360 nan 0.000 0.488 153 D N 1.134 121.502 120.400 -0.054 0.000 2.427 153 D HA 0.090 4.729 4.640 -0.001 0.000 0.226 153 D C 0.615 176.862 176.300 -0.088 0.000 1.076 153 D CA -0.455 53.506 54.000 -0.065 0.000 0.849 153 D CB 1.156 41.916 40.800 -0.066 0.000 1.052 153 D HN -0.068 nan 8.370 nan 0.000 0.515 154 I N 3.393 123.917 120.570 -0.077 0.000 2.423 154 I HA -0.226 3.944 4.170 -0.001 0.000 0.254 154 I C 2.056 178.106 176.117 -0.112 0.000 1.151 154 I CA 1.838 63.088 61.300 -0.083 0.000 1.421 154 I CB -0.201 37.760 38.000 -0.066 0.000 1.079 154 I HN 0.550 nan 8.210 nan 0.000 0.431 155 T N -3.123 111.362 114.554 -0.115 0.000 3.113 155 T HA -0.042 4.308 4.350 -0.001 0.000 0.263 155 T C 1.419 175.962 174.700 -0.262 0.000 1.143 155 T CA 0.784 62.806 62.100 -0.129 0.000 1.090 155 T CB -0.354 68.468 68.868 -0.077 0.000 0.922 155 T HN 0.393 nan 8.240 nan 0.000 0.521 156 K N 1.467 121.646 120.400 -0.368 0.000 2.506 156 K HA 0.238 4.558 4.320 -0.001 0.000 0.204 156 K C 0.280 176.506 176.600 -0.623 0.000 1.045 156 K CA -0.230 55.595 56.287 -0.769 0.000 1.074 156 K CB 0.976 33.259 32.500 -0.362 0.000 0.842 156 K HN 0.455 nan 8.250 nan 0.000 0.514 157 S N 0.378 115.874 115.700 -0.341 0.000 2.654 157 S HA 0.527 4.996 4.470 -0.001 0.000 0.283 157 S C -0.537 174.033 174.600 -0.051 0.000 1.180 157 S CA -0.926 57.185 58.200 -0.148 0.000 1.021 157 S CB 1.440 64.593 63.200 -0.078 0.000 1.018 157 S HN 0.116 nan 8.310 nan 0.000 0.532 158 L N 2.182 123.418 121.223 0.022 0.000 2.319 158 L HA 0.595 4.934 4.340 -0.001 0.000 0.281 158 L C -1.211 175.706 176.870 0.080 0.000 1.005 158 L CA -0.626 54.263 54.840 0.081 0.000 0.828 158 L CB 0.834 42.949 42.059 0.093 0.000 1.227 158 L HN 0.809 nan 8.230 nan 0.000 0.415 159 L N 5.170 126.457 121.223 0.107 0.000 2.352 159 L HA 0.780 5.119 4.340 -0.001 0.000 0.269 159 L C -0.705 176.240 176.870 0.124 0.000 1.034 159 L CA -1.126 53.791 54.840 0.128 0.000 0.806 159 L CB 1.868 44.030 42.059 0.171 0.000 1.244 159 L HN 0.274 nan 8.230 nan 0.000 0.447 160 V N 0.139 120.134 119.914 0.135 0.000 2.656 160 V HA 0.771 4.891 4.120 -0.001 0.000 0.307 160 V C -0.209 175.934 176.094 0.081 0.000 1.051 160 V CA -0.337 62.034 62.300 0.117 0.000 0.893 160 V CB 1.956 33.856 31.823 0.128 0.000 0.999 160 V HN 0.911 nan 8.190 nan 0.000 0.426 161 T N 2.306 116.841 114.554 -0.031 0.000 2.718 161 T HA 0.520 4.870 4.350 -0.001 0.000 0.306 161 T C -2.051 172.563 174.700 -0.142 0.000 1.485 161 T CA -0.456 61.476 62.100 -0.279 0.000 0.997 161 T CB 2.170 70.587 68.868 -0.752 0.000 1.504 161 T HN 0.678 nan 8.240 nan 0.000 0.497 162 E N 0.996 121.085 120.200 -0.186 0.000 2.392 162 E HA 0.449 4.798 4.350 -0.001 0.000 0.269 162 E C 0.576 177.098 176.600 -0.129 0.000 0.924 162 E CA -0.690 55.646 56.400 -0.106 0.000 0.784 162 E CB 1.852 31.529 29.700 -0.038 0.000 1.292 162 E HN 0.575 nan 8.360 nan 0.000 0.447 163 L N 0.502 121.671 121.223 -0.090 0.000 2.395 163 L HA 0.147 4.487 4.340 -0.001 0.000 0.218 163 L C 1.108 177.943 176.870 -0.059 0.000 1.130 163 L CA 0.893 55.688 54.840 -0.076 0.000 0.826 163 L CB -0.338 41.682 42.059 -0.066 0.000 0.941 163 L HN 0.798 nan 8.230 nan 0.000 0.451 164 G N -0.770 108.000 108.800 -0.049 0.000 2.655 164 G HA2 -0.206 3.754 3.960 -0.001 0.000 0.680 164 G HA3 -0.206 3.754 3.960 -0.001 0.000 0.680 164 G C 0.170 175.066 174.900 -0.006 0.000 1.302 164 G CA -0.267 44.815 45.100 -0.030 0.000 0.872 164 G HN -0.015 nan 8.290 nan 0.000 0.540 165 S N -0.786 114.921 115.700 0.012 0.000 2.535 165 S HA 0.422 4.891 4.470 -0.001 0.000 0.214 165 S C 1.166 175.782 174.600 0.027 0.000 0.980 165 S CA 0.985 59.205 58.200 0.034 0.000 0.907 165 S CB 0.509 63.751 63.200 0.070 0.000 0.790 165 S HN 1.248 nan 8.310 nan 0.000 0.510 166 S N 1.283 116.991 115.700 0.013 0.000 2.585 166 S HA 0.406 4.875 4.470 -0.001 0.000 0.277 166 S C 0.612 175.214 174.600 0.004 0.000 1.241 166 S CA -0.660 57.546 58.200 0.011 0.000 1.041 166 S CB 0.496 63.698 63.200 0.005 0.000 0.987 166 S HN 0.091 nan 8.310 nan 0.000 0.512 167 R N 2.173 122.677 120.500 0.006 0.000 2.543 167 R HA 0.179 4.519 4.340 -0.001 0.000 0.323 167 R C -0.162 176.139 176.300 0.001 0.000 1.002 167 R CA -0.086 56.015 56.100 0.002 0.000 1.106 167 R CB -0.282 30.021 30.300 0.005 0.000 1.280 167 R HN 0.562 nan 8.270 nan 0.000 0.549 168 T N 3.151 117.706 114.554 0.002 0.000 2.817 168 T HA 0.068 4.418 4.350 -0.001 0.000 0.295 168 T C -1.625 173.074 174.700 -0.002 0.000 0.958 168 T CA -0.873 61.228 62.100 0.001 0.000 1.157 168 T CB 1.318 70.187 68.868 0.002 0.000 0.898 168 T HN -0.052 nan 8.240 nan 0.000 0.536 169 P HA -0.219 nan 4.420 nan 0.000 0.217 169 P C 1.586 178.883 177.300 -0.005 0.000 1.162 169 P CA 1.012 64.110 63.100 -0.004 0.000 0.901 169 P CB 0.186 31.884 31.700 -0.003 0.000 0.793 170 E N -0.999 119.199 120.200 -0.004 0.000 2.049 170 E HA -0.209 4.140 4.350 -0.001 0.000 0.198 170 E C 1.680 178.277 176.600 -0.005 0.000 1.007 170 E CA 2.296 58.694 56.400 -0.004 0.000 0.809 170 E CB -0.605 29.093 29.700 -0.004 0.000 0.749 170 E HN 0.161 nan 8.360 nan 0.000 0.450 171 T N 0.770 115.321 114.554 -0.006 0.000 2.708 171 T HA -0.117 4.232 4.350 -0.001 0.000 0.266 171 T C 2.020 176.715 174.700 -0.009 0.000 1.037 171 T CA 1.444 63.540 62.100 -0.008 0.000 1.146 171 T CB -0.289 68.574 68.868 -0.008 0.000 0.865 171 T HN 0.053 nan 8.240 nan 0.000 0.435 172 V N 1.511 121.419 119.914 -0.010 0.000 2.469 172 V HA -0.183 3.936 4.120 -0.001 0.000 0.251 172 V C 2.556 178.643 176.094 -0.012 0.000 1.064 172 V CA 1.583 63.875 62.300 -0.013 0.000 1.066 172 V CB -0.663 31.151 31.823 -0.014 0.000 0.667 172 V HN 0.391 nan 8.190 nan 0.000 0.461 173 R N -0.886 119.609 120.500 -0.009 0.000 2.115 173 R HA 0.019 4.358 4.340 -0.001 0.000 0.226 173 R C 2.312 178.610 176.300 -0.004 0.000 1.100 173 R CA 1.220 57.316 56.100 -0.007 0.000 0.980 173 R CB -0.235 30.061 30.300 -0.006 0.000 0.875 173 R HN 0.456 nan 8.270 nan 0.000 0.445 174 M N -0.126 119.473 119.600 -0.003 0.000 2.156 174 M HA -0.124 4.356 4.480 -0.001 0.000 0.264 174 M C 2.217 178.523 176.300 0.010 0.000 1.067 174 M CA 1.284 56.584 55.300 0.001 0.000 1.131 174 M CB -0.048 32.551 32.600 -0.001 0.000 1.368 174 M HN -0.023 nan 8.290 nan 0.000 0.416 175 V N 1.051 120.969 119.914 0.006 0.000 2.287 175 V HA -0.270 3.849 4.120 -0.001 0.000 0.248 175 V C 2.280 178.386 176.094 0.019 0.000 1.053 175 V CA 1.716 64.024 62.300 0.014 0.000 1.027 175 V CB -0.681 31.135 31.823 -0.012 0.000 0.646 175 V HN 0.463 nan 8.190 nan 0.000 0.447 176 L N 0.684 121.907 121.223 -0.001 0.000 2.141 176 L HA -0.121 4.218 4.340 -0.001 0.000 0.209 176 L C 2.704 179.576 176.870 0.003 0.000 1.094 176 L CA 1.655 56.489 54.840 -0.009 0.000 0.763 176 L CB -0.706 41.340 42.059 -0.022 0.000 0.908 176 L HN 0.557 nan 8.230 nan 0.000 0.437 177 S N -0.572 115.132 115.700 0.007 0.000 2.383 177 S HA -0.125 4.344 4.470 -0.001 0.000 0.227 177 S C 1.775 176.385 174.600 0.016 0.000 1.026 177 S CA 0.991 59.197 58.200 0.010 0.000 0.981 177 S CB -0.431 62.771 63.200 0.004 0.000 0.818 177 S HN 0.377 nan 8.310 nan 0.000 0.472 178 N N 1.363 120.077 118.700 0.024 0.000 2.166 178 N HA 0.042 4.781 4.740 -0.001 0.000 0.186 178 N C 1.628 177.163 175.510 0.041 0.000 1.019 178 N CA 1.367 54.428 53.050 0.018 0.000 0.856 178 N CB -0.497 38.019 38.487 0.047 0.000 0.993 178 N HN 0.517 nan 8.380 nan 0.000 0.426 179 M N 0.725 120.376 119.600 0.086 0.000 2.175 179 M HA -0.108 4.371 4.480 -0.001 0.000 0.264 179 M C 1.998 178.349 176.300 0.085 0.000 1.063 179 M CA 1.405 56.768 55.300 0.105 0.000 1.119 179 M CB 0.083 32.712 32.600 0.048 0.000 1.377 179 M HN 0.094 nan 8.290 nan 0.000 0.415 180 E N 0.158 120.393 120.200 0.057 0.000 2.077 180 E HA -0.226 4.123 4.350 -0.001 0.000 0.193 180 E C 1.771 178.436 176.600 0.109 0.000 0.989 180 E CA 1.299 57.751 56.400 0.087 0.000 0.800 180 E CB 0.108 29.837 29.700 0.049 0.000 0.746 180 E HN 0.505 nan 8.360 nan 0.000 0.452 181 K N 0.230 120.663 120.400 0.055 0.000 2.026 181 K HA -0.137 4.183 4.320 -0.001 0.000 0.208 181 K C 2.325 178.942 176.600 0.028 0.000 1.048 181 K CA 1.285 57.587 56.287 0.026 0.000 0.929 181 K CB -0.153 32.339 32.500 -0.013 0.000 0.713 181 K HN 0.185 nan 8.250 nan 0.000 0.439 182 L N -0.174 121.065 121.223 0.027 0.000 2.017 182 L HA -0.174 4.166 4.340 -0.001 0.000 0.208 182 L C 2.426 179.360 176.870 0.108 0.000 1.073 182 L CA 1.006 55.861 54.840 0.024 0.000 0.745 182 L CB -0.445 41.606 42.059 -0.013 0.000 0.894 182 L HN 0.088 nan 8.230 nan 0.000 0.432 183 F N 0.465 120.415 119.950 0.000 0.000 2.126 183 F HA -0.256 4.270 4.527 -0.001 0.000 0.299 183 F C 2.259 178.065 175.800 0.010 0.000 1.096 183 F CA 1.297 59.306 58.000 0.015 0.000 1.255 183 F CB -0.338 38.675 39.000 0.022 0.000 0.997 183 F HN 0.073 nan 8.300 nan 0.000 0.479 184 C N 0.371 119.719 119.300 0.080 0.000 2.578 184 C HA 0.160 4.620 4.460 -0.001 0.000 0.285 184 C C 2.668 177.630 174.990 -0.047 0.000 1.297 184 C CA -0.418 58.587 59.018 -0.022 0.000 1.690 184 C CB -2.080 25.688 27.740 0.047 0.000 1.773 184 C HN 0.448 nan 8.230 nan 0.000 0.594 185 I N 2.170 122.711 120.570 -0.048 0.000 2.226 185 I HA -0.067 4.102 4.170 -0.001 0.000 0.245 185 I C -0.547 175.533 176.117 -0.061 0.000 1.100 185 I CA 1.385 62.656 61.300 -0.049 0.000 1.374 185 I CB -1.117 36.854 38.000 -0.048 0.000 1.057 185 I HN 0.395 nan 8.210 nan 0.000 0.413 186 P HA 0.358 nan 4.420 nan 0.000 0.288 186 P C -0.933 176.302 177.300 -0.109 0.000 1.297 186 P CA -0.155 62.864 63.100 -0.134 0.000 0.864 186 P CB 2.285 33.869 31.700 -0.193 0.000 1.237 187 V N -3.450 116.389 119.914 -0.125 0.000 3.019 187 V HA 0.389 4.509 4.120 -0.001 0.000 0.317 187 V C 1.472 177.566 176.094 0.001 0.000 1.094 187 V CA -0.495 61.769 62.300 -0.060 0.000 1.000 187 V CB 1.002 32.827 31.823 0.003 0.000 1.060 187 V HN 0.600 nan 8.190 nan 0.000 0.443 188 H N 1.513 120.555 119.070 -0.047 0.000 2.421 188 H HA 0.310 4.865 4.556 -0.001 0.000 0.298 188 H C 1.074 176.406 175.328 0.008 0.000 1.087 188 H CA 0.882 56.910 56.048 -0.033 0.000 1.330 188 H CB 0.472 30.232 29.762 -0.004 0.000 1.388 188 H HN 1.012 nan 8.280 nan 0.000 0.526 189 G N -0.572 108.348 108.800 0.201 0.000 2.322 189 G HA2 0.408 4.368 3.960 -0.001 0.000 0.295 189 G HA3 0.408 4.368 3.960 -0.001 0.000 0.295 189 G C -1.886 173.170 174.900 0.260 0.000 1.369 189 G CA -0.788 44.474 45.100 0.269 0.000 0.821 189 G HN 0.044 nan 8.290 nan 0.000 0.536 190 I N 0.524 121.240 120.570 0.243 0.000 2.569 190 I HA 0.530 4.700 4.170 -0.001 0.000 0.290 190 I C -0.549 175.617 176.117 0.082 0.000 1.088 190 I CA -1.010 60.383 61.300 0.154 0.000 1.047 190 I CB 2.354 40.438 38.000 0.141 0.000 1.237 190 I HN 0.288 nan 8.210 nan 0.000 0.421 191 R N 3.320 123.855 120.500 0.058 0.000 2.892 191 R HA 0.752 5.092 4.340 -0.001 0.000 0.265 191 R C -1.170 175.127 176.300 -0.005 0.000 1.025 191 R CA -1.044 55.070 56.100 0.025 0.000 0.982 191 R CB 2.079 32.393 30.300 0.024 0.000 1.185 191 R HN 0.537 nan 8.270 nan 0.000 0.484 192 S N 0.548 116.233 115.700 -0.026 0.000 2.737 192 S HA 0.102 4.572 4.470 -0.001 0.000 0.269 192 S C 0.785 175.345 174.600 -0.066 0.000 1.150 192 S CA -0.720 57.450 58.200 -0.051 0.000 1.077 192 S CB 1.363 64.525 63.200 -0.064 0.000 1.075 192 S HN 0.516 nan 8.310 nan 0.000 0.476 193 V N 0.361 120.203 119.914 -0.121 0.000 3.235 193 V HA 0.527 4.647 4.120 -0.001 0.000 0.259 193 V C 1.311 177.392 176.094 -0.021 0.000 1.133 193 V CA 1.301 63.490 62.300 -0.186 0.000 1.128 193 V CB -0.466 30.961 31.823 -0.660 0.000 0.757 193 V HN 1.363 nan 8.190 nan 0.000 0.469 194 G N -0.142 108.630 108.800 -0.048 0.000 2.168 194 G HA2 -0.130 3.830 3.960 -0.001 0.000 0.197 194 G HA3 -0.130 3.830 3.960 -0.001 0.000 0.197 194 G C 0.309 175.236 174.900 0.046 0.000 0.997 194 G CA 0.455 45.552 45.100 -0.005 0.000 0.658 194 G HN 1.457 nan 8.290 nan 0.000 0.513 195 T N -1.761 112.801 114.554 0.014 0.000 3.237 195 T HA 0.741 5.090 4.350 -0.001 0.000 0.319 195 T C 1.279 175.938 174.700 -0.069 0.000 1.037 195 T CA 0.866 62.980 62.100 0.023 0.000 1.048 195 T CB 1.121 70.040 68.868 0.085 0.000 1.081 195 T HN 1.479 nan 8.240 nan 0.000 0.455 196 A N 4.081 126.862 122.820 -0.064 0.000 1.908 196 A HA 0.236 4.555 4.320 -0.001 0.000 0.218 196 A C 2.559 179.952 177.584 -0.319 0.000 1.181 196 A CA 2.259 54.171 52.037 -0.208 0.000 0.627 196 A CB -1.221 17.753 19.000 -0.043 0.000 0.818 196 A HN 1.364 nan 8.150 nan 0.000 0.445 197 A N -0.577 122.156 122.820 -0.145 0.000 1.858 197 A HA -0.038 4.282 4.320 -0.001 0.000 0.216 197 A C 2.245 179.711 177.584 -0.198 0.000 1.190 197 A CA 1.962 53.921 52.037 -0.130 0.000 0.617 197 A CB -1.038 17.955 19.000 -0.011 0.000 0.827 197 A HN 0.449 nan 8.150 nan 0.000 0.443 198 V N 0.679 120.507 119.914 -0.143 0.000 2.358 198 V HA -0.294 3.825 4.120 -0.001 0.000 0.246 198 V C 2.164 178.104 176.094 -0.257 0.000 1.047 198 V CA 2.197 64.403 62.300 -0.156 0.000 1.035 198 V CB -1.279 30.532 31.823 -0.019 0.000 0.658 198 V HN 0.635 nan 8.190 nan 0.000 0.452 199 N N -0.119 118.393 118.700 -0.312 0.000 2.094 199 N HA -0.225 4.514 4.740 -0.001 0.000 0.191 199 N C 1.883 177.142 175.510 -0.417 0.000 1.023 199 N CA 1.677 54.508 53.050 -0.364 0.000 0.857 199 N CB -0.231 37.964 38.487 -0.486 0.000 1.013 199 N HN 0.412 nan 8.380 nan 0.000 0.426 200 M N -0.113 119.159 119.600 -0.547 0.000 2.175 200 M HA -0.108 4.372 4.480 -0.001 0.000 0.264 200 M C 2.112 178.231 176.300 -0.301 0.000 1.063 200 M CA 0.883 55.939 55.300 -0.407 0.000 1.119 200 M CB -0.067 32.298 32.600 -0.391 0.000 1.377 200 M HN 0.326 nan 8.290 nan 0.000 0.415 201 C N 0.283 119.354 119.300 -0.382 0.000 2.440 201 C HA -0.076 4.383 4.460 -0.001 0.000 0.278 201 C C 2.576 177.348 174.990 -0.363 0.000 1.295 201 C CA 0.598 59.285 59.018 -0.552 0.000 1.738 201 C CB -1.007 26.058 27.740 -1.124 0.000 1.987 201 C HN 0.519 nan 8.230 nan 0.000 0.492 202 L N 0.111 121.192 121.223 -0.236 0.000 2.141 202 L HA -0.102 4.237 4.340 -0.001 0.000 0.209 202 L C 2.496 179.327 176.870 -0.064 0.000 1.094 202 L CA 1.001 55.782 54.840 -0.098 0.000 0.763 202 L CB -0.542 41.468 42.059 -0.082 0.000 0.908 202 L HN 0.201 nan 8.230 nan 0.000 0.437 203 V N -0.087 119.774 119.914 -0.088 0.000 2.379 203 V HA -0.208 3.911 4.120 -0.001 0.000 0.245 203 V C 2.704 178.771 176.094 -0.046 0.000 1.044 203 V CA 1.629 63.902 62.300 -0.044 0.000 1.036 203 V CB -0.656 31.150 31.823 -0.029 0.000 0.664 203 V HN 0.461 nan 8.190 nan 0.000 0.453 204 A N 0.703 123.475 122.820 -0.079 0.000 2.019 204 A HA -0.212 4.108 4.320 -0.001 0.000 0.219 204 A C 2.428 180.003 177.584 -0.015 0.000 1.164 204 A CA 2.335 54.338 52.037 -0.057 0.000 0.644 204 A CB -0.774 18.177 19.000 -0.081 0.000 0.805 204 A HN 0.645 nan 8.150 nan 0.000 0.449 205 T N -4.906 109.652 114.554 0.007 0.000 3.043 205 T HA 0.369 4.718 4.350 -0.001 0.000 0.263 205 T C 1.512 176.229 174.700 0.028 0.000 1.094 205 T CA 1.266 63.396 62.100 0.050 0.000 1.127 205 T CB 0.067 68.996 68.868 0.100 0.000 0.905 205 T HN 1.648 nan 8.240 nan 0.000 0.490 206 G N 0.079 108.888 108.800 0.014 0.000 2.179 206 G HA2 -0.144 3.815 3.960 -0.001 0.000 0.220 206 G HA3 -0.144 3.815 3.960 -0.001 0.000 0.220 206 G C 1.097 176.011 174.900 0.023 0.000 0.990 206 G CA -0.001 45.108 45.100 0.014 0.000 0.646 206 G HN 0.892 nan 8.290 nan 0.000 0.517 207 G N 0.125 108.941 108.800 0.028 0.000 2.471 207 G HA2 0.465 4.424 3.960 -0.001 0.000 0.219 207 G HA3 0.465 4.424 3.960 -0.001 0.000 0.219 207 G C 0.728 175.647 174.900 0.032 0.000 1.125 207 G CA 1.959 47.080 45.100 0.035 0.000 0.775 207 G HN 1.849 nan 8.290 nan 0.000 0.548 208 A N -0.472 122.362 122.820 0.024 0.000 2.449 208 A HA 0.584 4.904 4.320 -0.001 0.000 0.302 208 A C 0.216 177.817 177.584 0.028 0.000 1.048 208 A CA -0.462 51.594 52.037 0.032 0.000 0.708 208 A CB 1.232 20.250 19.000 0.031 0.000 1.274 208 A HN -0.026 nan 8.150 nan 0.000 0.410 209 D N 0.609 121.029 120.400 0.032 0.000 2.213 209 D HA 0.311 4.950 4.640 -0.001 0.000 0.205 209 D C 0.743 177.062 176.300 0.033 0.000 0.961 209 D CA 1.850 55.863 54.000 0.021 0.000 0.853 209 D CB 0.439 41.242 40.800 0.005 0.000 0.967 209 D HN 0.804 nan 8.370 nan 0.000 0.496 210 A N -0.322 122.536 122.820 0.063 0.000 2.604 210 A HA 0.505 4.824 4.320 -0.001 0.000 0.295 210 A C -2.027 175.658 177.584 0.168 0.000 1.067 210 A CA -0.707 51.385 52.037 0.092 0.000 0.683 210 A CB 1.540 20.577 19.000 0.061 0.000 1.281 210 A HN 0.069 nan 8.150 nan 0.000 0.407 211 Y N 1.216 121.542 120.300 0.043 0.000 2.477 211 Y HA 0.737 5.287 4.550 -0.001 0.000 0.347 211 Y C -1.297 174.666 175.900 0.105 0.000 0.981 211 Y CA -1.109 57.010 58.100 0.032 0.000 1.033 211 Y CB 1.817 40.251 38.460 -0.043 0.000 1.245 211 Y HN 1.203 nan 8.280 nan 0.000 0.455 212 Y N 2.531 122.280 120.300 -0.918 0.000 2.581 212 Y HA 0.781 5.331 4.550 -0.001 0.000 0.337 212 Y C -1.706 173.714 175.900 -0.800 0.000 1.108 212 Y CA -1.122 56.552 58.100 -0.710 0.000 1.033 212 Y CB 1.892 40.168 38.460 -0.306 0.000 1.318 212 Y HN 0.812 nan 8.280 nan 0.000 0.459 213 E N 3.469 123.333 120.200 -0.561 0.000 2.419 213 E HA 0.451 4.800 4.350 -0.001 0.000 0.285 213 E C -2.187 174.323 176.600 -0.150 0.000 1.079 213 E CA -0.799 55.343 56.400 -0.431 0.000 0.864 213 E CB 1.634 31.080 29.700 -0.424 0.000 1.216 213 E HN 0.873 nan 8.360 nan 0.000 0.428 214 M N 2.920 122.457 119.600 -0.104 0.000 2.142 214 M HA 0.531 5.010 4.480 -0.001 0.000 0.299 214 M C 0.386 176.626 176.300 -0.099 0.000 0.960 214 M CA 0.041 55.298 55.300 -0.073 0.000 0.920 214 M CB 1.892 34.471 32.600 -0.034 0.000 1.541 214 M HN 0.833 nan 8.290 nan 0.000 0.429 215 G N 2.289 111.003 108.800 -0.143 0.000 2.672 215 G HA2 -0.087 3.872 3.960 -0.001 0.000 0.197 215 G HA3 -0.087 3.872 3.960 -0.001 0.000 0.197 215 G C -0.209 174.502 174.900 -0.316 0.000 0.995 215 G CA -0.381 44.606 45.100 -0.189 0.000 0.754 215 G HN 0.674 nan 8.290 nan 0.000 0.505 216 I N 0.022 120.441 120.570 -0.253 0.000 3.138 216 I HA 0.685 4.855 4.170 -0.001 0.000 0.288 216 I C 0.480 176.266 176.117 -0.552 0.000 1.148 216 I CA -1.002 60.136 61.300 -0.270 0.000 1.315 216 I CB 0.213 38.171 38.000 -0.070 0.000 1.426 216 I HN 0.088 nan 8.210 nan 0.000 0.615 217 H N 0.586 119.414 119.070 -0.403 0.000 2.737 217 H HA 0.261 4.816 4.556 -0.001 0.000 0.358 217 H C 0.934 175.864 175.328 -0.663 0.000 1.187 217 H CA -0.279 55.318 56.048 -0.753 0.000 1.221 217 H CB 1.605 30.409 29.762 -1.596 0.000 1.799 217 H HN 1.017 nan 8.280 nan 0.000 0.568 218 C N -0.337 118.684 119.300 -0.466 0.000 2.401 218 C HA -0.159 4.300 4.460 -0.001 0.000 0.276 218 C C 2.425 177.393 174.990 -0.036 0.000 1.233 218 C CA 0.879 59.794 59.018 -0.172 0.000 1.753 218 C CB -1.921 25.778 27.740 -0.069 0.000 2.029 218 C HN 0.956 nan 8.230 nan 0.000 0.478 219 W N 1.933 123.305 121.300 0.121 0.000 2.465 219 W HA 0.137 4.796 4.660 -0.001 0.000 0.268 219 W C 1.518 178.099 176.519 0.103 0.000 1.242 219 W CA 0.971 58.377 57.345 0.102 0.000 1.248 219 W CB -1.023 28.488 29.460 0.084 0.000 1.118 219 W HN 0.186 nan 8.180 nan 0.000 0.587 220 D N 1.054 121.486 120.400 0.052 0.000 2.183 220 D HA -0.125 4.514 4.640 -0.001 0.000 0.203 220 D C 2.151 178.494 176.300 0.072 0.000 0.969 220 D CA 2.325 56.388 54.000 0.105 0.000 0.842 220 D CB -0.124 40.691 40.800 0.026 0.000 0.957 220 D HN 0.374 nan 8.370 nan 0.000 0.484 221 V N -3.133 116.817 119.914 0.060 0.000 3.432 221 V HA 0.514 4.633 4.120 -0.001 0.000 0.298 221 V C 1.820 177.952 176.094 0.063 0.000 1.464 221 V CA 0.373 62.703 62.300 0.050 0.000 1.046 221 V CB 0.314 32.181 31.823 0.073 0.000 0.887 221 V HN -0.015 nan 8.190 nan 0.000 0.441 222 A N 1.816 124.694 122.820 0.096 0.000 1.933 222 A HA 0.113 4.433 4.320 -0.001 0.000 0.218 222 A C 2.194 179.810 177.584 0.052 0.000 1.175 222 A CA 2.197 54.283 52.037 0.081 0.000 0.628 222 A CB -1.048 18.006 19.000 0.091 0.000 0.814 222 A HN 0.749 nan 8.150 nan 0.000 0.444 223 G N -0.973 107.874 108.800 0.078 0.000 2.408 223 G HA2 0.163 4.122 3.960 -0.001 0.000 0.213 223 G HA3 0.163 4.122 3.960 -0.001 0.000 0.213 223 G C 1.695 176.627 174.900 0.054 0.000 1.177 223 G CA 1.017 46.171 45.100 0.089 0.000 0.802 223 G HN 0.755 nan 8.290 nan 0.000 0.533 224 A N 0.820 123.645 122.820 0.009 0.000 2.066 224 A HA 0.248 4.568 4.320 -0.001 0.000 0.218 224 A C 2.578 180.111 177.584 -0.085 0.000 1.157 224 A CA 1.776 53.779 52.037 -0.057 0.000 0.670 224 A CB -0.772 18.154 19.000 -0.123 0.000 0.804 224 A HN 0.465 nan 8.150 nan 0.000 0.453 225 G N 0.241 108.987 108.800 -0.091 0.000 2.418 225 G HA2 -0.210 3.749 3.960 -0.001 0.000 0.217 225 G HA3 -0.210 3.749 3.960 -0.001 0.000 0.217 225 G C 1.421 176.258 174.900 -0.105 0.000 1.158 225 G CA 1.218 46.224 45.100 -0.155 0.000 0.771 225 G HN 0.496 nan 8.290 nan 0.000 0.545 226 I N 0.784 121.328 120.570 -0.043 0.000 2.614 226 I HA 0.026 4.196 4.170 -0.001 0.000 0.258 226 I C 2.367 178.491 176.117 0.012 0.000 1.189 226 I CA 0.552 61.849 61.300 -0.005 0.000 1.462 226 I CB -0.057 37.965 38.000 0.037 0.000 1.092 226 I HN 0.208 nan 8.210 nan 0.000 0.442 227 I N -1.279 119.295 120.570 0.006 0.000 2.353 227 I HA -0.194 3.975 4.170 -0.001 0.000 0.248 227 I C 2.320 178.419 176.117 -0.030 0.000 1.119 227 I CA 0.740 62.048 61.300 0.013 0.000 1.417 227 I CB -0.348 37.659 38.000 0.011 0.000 1.078 227 I HN 0.004 nan 8.210 nan 0.000 0.421 228 V N 0.994 120.869 119.914 -0.064 0.000 2.270 228 V HA -0.259 3.861 4.120 -0.001 0.000 0.245 228 V C 2.755 178.815 176.094 -0.056 0.000 1.043 228 V CA 2.539 64.796 62.300 -0.072 0.000 1.014 228 V CB -1.157 30.610 31.823 -0.094 0.000 0.645 228 V HN 0.608 nan 8.190 nan 0.000 0.447 229 T N -1.997 112.523 114.554 -0.058 0.000 2.746 229 T HA -0.209 4.140 4.350 -0.001 0.000 0.267 229 T C 1.718 176.404 174.700 -0.024 0.000 1.039 229 T CA 1.375 63.450 62.100 -0.042 0.000 1.142 229 T CB -0.375 68.467 68.868 -0.043 0.000 0.866 229 T HN 0.351 nan 8.240 nan 0.000 0.444 230 E N 1.668 121.860 120.200 -0.013 0.000 2.338 230 E HA 0.121 4.470 4.350 -0.001 0.000 0.197 230 E C 2.191 178.768 176.600 -0.038 0.000 1.007 230 E CA 0.925 57.322 56.400 -0.006 0.000 0.849 230 E CB -0.451 29.264 29.700 0.025 0.000 0.774 230 E HN 0.749 nan 8.360 nan 0.000 0.506 231 A N -0.542 122.251 122.820 -0.044 0.000 2.251 231 A HA 0.334 4.653 4.320 -0.001 0.000 0.209 231 A C 1.611 179.167 177.584 -0.046 0.000 1.187 231 A CA 1.017 53.018 52.037 -0.059 0.000 0.823 231 A CB 0.103 19.073 19.000 -0.050 0.000 0.846 231 A HN 0.251 nan 8.150 nan 0.000 0.486 232 G N -2.218 106.560 108.800 -0.036 0.000 2.184 232 G HA2 -0.013 3.946 3.960 -0.001 0.000 0.206 232 G HA3 -0.013 3.946 3.960 -0.001 0.000 0.206 232 G C 0.781 175.665 174.900 -0.026 0.000 0.995 232 G CA 0.168 45.251 45.100 -0.028 0.000 0.651 232 G HN 1.230 nan 8.290 nan 0.000 0.511 233 G N -1.172 107.609 108.800 -0.032 0.000 2.516 233 G HA2 0.663 4.622 3.960 -0.001 0.000 0.276 233 G HA3 0.663 4.622 3.960 -0.001 0.000 0.276 233 G C -0.339 174.539 174.900 -0.037 0.000 1.390 233 G CA 0.215 45.294 45.100 -0.034 0.000 1.050 233 G HN 1.326 nan 8.290 nan 0.000 0.519 234 V N -0.812 119.077 119.914 -0.042 0.000 2.932 234 V HA 0.572 4.692 4.120 -0.001 0.000 0.307 234 V C -1.077 174.973 176.094 -0.072 0.000 1.147 234 V CA -0.837 61.436 62.300 -0.045 0.000 0.951 234 V CB 1.965 33.773 31.823 -0.025 0.000 1.031 234 V HN 0.575 nan 8.190 nan 0.000 0.426 235 L N 6.268 127.429 121.223 -0.103 0.000 2.307 235 L HA 0.709 5.049 4.340 -0.001 0.000 0.284 235 L C -0.248 176.604 176.870 -0.029 0.000 1.023 235 L CA -0.272 54.453 54.840 -0.192 0.000 0.810 235 L CB 1.719 43.484 42.059 -0.489 0.000 1.231 235 L HN 0.692 nan 8.230 nan 0.000 0.423 236 M N 1.857 121.478 119.600 0.035 0.000 2.618 236 M HA 0.377 4.856 4.480 -0.001 0.000 0.281 236 M C -1.761 174.650 176.300 0.184 0.000 1.267 236 M CA -0.614 54.753 55.300 0.112 0.000 0.845 236 M CB 2.917 35.543 32.600 0.044 0.000 1.732 236 M HN 0.490 nan 8.290 nan 0.000 0.461 237 D N 0.393 120.874 120.400 0.135 0.000 2.253 237 D HA 0.321 4.960 4.640 -0.001 0.000 0.249 237 D C 1.001 177.327 176.300 0.042 0.000 1.049 237 D CA -0.363 53.693 54.000 0.093 0.000 0.929 237 D CB 1.739 42.558 40.800 0.032 0.000 1.176 237 D HN 0.427 nan 8.370 nan 0.000 0.437 238 V N 1.035 120.964 119.914 0.025 0.000 2.828 238 V HA -0.153 3.967 4.120 -0.001 0.000 0.260 238 V C 1.637 177.721 176.094 -0.018 0.000 1.101 238 V CA 2.154 64.452 62.300 -0.003 0.000 1.123 238 V CB -1.733 30.087 31.823 -0.005 0.000 0.704 238 V HN 0.732 nan 8.190 nan 0.000 0.493 239 T N -3.065 111.482 114.554 -0.013 0.000 3.055 239 T HA 0.364 4.713 4.350 -0.001 0.000 0.265 239 T C 1.771 176.461 174.700 -0.016 0.000 1.111 239 T CA 1.160 63.249 62.100 -0.019 0.000 1.118 239 T CB 0.213 69.070 68.868 -0.019 0.000 0.909 239 T HN 1.553 nan 8.240 nan 0.000 0.501 240 G N 0.293 109.088 108.800 -0.009 0.000 2.179 240 G HA2 -0.015 3.945 3.960 -0.001 0.000 0.220 240 G HA3 -0.015 3.945 3.960 -0.001 0.000 0.220 240 G C 0.453 175.354 174.900 0.002 0.000 0.990 240 G CA -0.126 44.969 45.100 -0.007 0.000 0.646 240 G HN 0.969 nan 8.290 nan 0.000 0.517 241 G N 0.379 109.181 108.800 0.003 0.000 2.535 241 G HA2 0.683 4.642 3.960 -0.001 0.000 0.282 241 G HA3 0.683 4.642 3.960 -0.001 0.000 0.282 241 G C -1.787 173.129 174.900 0.026 0.000 1.350 241 G CA -0.447 44.656 45.100 0.005 0.000 1.039 241 G HN 0.279 nan 8.290 nan 0.000 0.509 242 P HA 0.116 nan 4.420 nan 0.000 0.272 242 P C -0.661 176.687 177.300 0.079 0.000 1.223 242 P CA -0.343 62.789 63.100 0.053 0.000 0.784 242 P CB 0.736 32.452 31.700 0.025 0.000 0.923 243 F N 2.347 122.282 119.950 -0.024 0.000 2.529 243 F HA 0.169 4.695 4.527 -0.001 0.000 0.365 243 F C 0.282 176.061 175.800 -0.034 0.000 1.102 243 F CA 0.286 58.270 58.000 -0.027 0.000 1.271 243 F CB 0.131 39.119 39.000 -0.021 0.000 1.120 243 F HN 0.162 nan 8.300 nan 0.000 0.579 244 D N 6.402 126.275 120.400 -0.879 0.000 2.440 244 D HA 0.097 4.736 4.640 -0.001 0.000 0.252 244 D C 0.656 176.345 176.300 -1.018 0.000 1.180 244 D CA -0.446 53.130 54.000 -0.706 0.000 0.894 244 D CB 1.044 41.632 40.800 -0.353 0.000 1.111 244 D HN 0.630 nan 8.370 nan 0.000 0.544 245 L N 3.693 124.335 121.223 -0.968 0.000 2.351 245 L HA -0.086 4.253 4.340 -0.001 0.000 0.220 245 L C 1.442 178.122 176.870 -0.315 0.000 1.127 245 L CA 1.570 56.065 54.840 -0.576 0.000 0.786 245 L CB -0.134 41.817 42.059 -0.180 0.000 0.914 245 L HN 0.534 nan 8.230 nan 0.000 0.443 246 M N -2.191 117.236 119.600 -0.289 0.000 2.333 246 M HA 0.185 4.664 4.480 -0.001 0.000 0.257 246 M C 1.897 178.089 176.300 -0.179 0.000 1.078 246 M CA 0.660 55.849 55.300 -0.186 0.000 1.005 246 M CB -0.631 31.891 32.600 -0.129 0.000 1.444 246 M HN 0.438 nan 8.290 nan 0.000 0.496 247 S N -0.161 115.404 115.700 -0.225 0.000 2.528 247 S HA 0.069 4.538 4.470 -0.001 0.000 0.219 247 S C 1.090 175.599 174.600 -0.152 0.000 0.985 247 S CA -0.073 58.023 58.200 -0.173 0.000 0.914 247 S CB 0.163 63.255 63.200 -0.180 0.000 0.776 247 S HN 0.466 nan 8.310 nan 0.000 0.526 248 R N -0.614 119.779 120.500 -0.178 0.000 3.892 248 R HA -0.087 4.253 4.340 -0.001 0.000 0.441 248 R C -0.748 175.476 176.300 -0.126 0.000 1.052 248 R CA 0.917 56.898 56.100 -0.198 0.000 1.190 248 R CB -2.040 28.135 30.300 -0.208 0.000 1.808 248 R HN 0.524 nan 8.270 nan 0.000 0.538 249 R N -0.411 120.045 120.500 -0.074 0.000 2.807 249 R HA 0.798 5.137 4.340 -0.001 0.000 0.276 249 R C -0.739 175.631 176.300 0.117 0.000 0.979 249 R CA -0.601 55.496 56.100 -0.006 0.000 0.928 249 R CB 2.853 33.145 30.300 -0.015 0.000 1.191 249 R HN -0.000 nan 8.270 nan 0.000 0.471 250 V N 3.177 123.166 119.914 0.125 0.000 3.098 250 V HA 0.548 4.667 4.120 -0.001 0.000 0.294 250 V C -1.795 174.343 176.094 0.074 0.000 1.351 250 V CA -0.543 61.883 62.300 0.211 0.000 0.999 250 V CB 2.155 34.147 31.823 0.282 0.000 1.104 250 V HN 0.687 nan 8.190 nan 0.000 0.438 251 I N 5.190 125.805 120.570 0.074 0.000 2.497 251 I HA 0.723 4.893 4.170 -0.001 0.000 0.284 251 I C -0.122 176.006 176.117 0.019 0.000 1.060 251 I CA -0.587 60.736 61.300 0.038 0.000 1.071 251 I CB 1.932 39.950 38.000 0.030 0.000 1.216 251 I HN 0.792 nan 8.210 nan 0.000 0.442 252 A N 5.476 128.336 122.820 0.068 0.000 2.285 252 A HA 0.918 5.238 4.320 -0.001 0.000 0.310 252 A C -0.372 177.242 177.584 0.050 0.000 1.266 252 A CA -0.296 51.759 52.037 0.030 0.000 0.832 252 A CB 0.945 19.987 19.000 0.071 0.000 1.163 252 A HN 0.767 nan 8.150 nan 0.000 0.499 253 A N 2.221 125.046 122.820 0.007 0.000 2.437 253 A HA 0.683 5.002 4.320 -0.001 0.000 0.292 253 A C 0.910 178.490 177.584 -0.007 0.000 1.173 253 A CA -0.277 51.766 52.037 0.011 0.000 0.785 253 A CB 0.697 19.700 19.000 0.004 0.000 1.351 253 A HN 0.871 nan 8.150 nan 0.000 0.431 254 N N 0.537 119.234 118.700 -0.005 0.000 2.216 254 N HA -0.072 4.667 4.740 -0.001 0.000 0.183 254 N C 0.170 175.671 175.510 -0.015 0.000 1.017 254 N CA 1.568 54.611 53.050 -0.012 0.000 0.861 254 N CB -0.442 38.040 38.487 -0.009 0.000 0.986 254 N HN 0.805 nan 8.380 nan 0.000 0.428 255 N N -1.436 117.255 118.700 -0.015 0.000 2.732 255 N HA 0.265 5.004 4.740 -0.001 0.000 0.259 255 N C -0.258 175.243 175.510 -0.016 0.000 1.402 255 N CA -0.768 52.273 53.050 -0.016 0.000 0.829 255 N CB 1.601 40.078 38.487 -0.016 0.000 1.495 255 N HN -0.206 nan 8.380 nan 0.000 0.511 256 R N -0.236 120.255 120.500 -0.015 0.000 2.148 256 R HA 0.080 4.420 4.340 -0.001 0.000 0.227 256 R C 1.742 178.031 176.300 -0.019 0.000 1.103 256 R CA 0.754 56.845 56.100 -0.015 0.000 0.983 256 R CB -0.243 30.050 30.300 -0.011 0.000 0.874 256 R HN 0.539 nan 8.270 nan 0.000 0.451 257 I N 1.123 121.681 120.570 -0.020 0.000 2.127 257 I HA -0.291 3.878 4.170 -0.001 0.000 0.241 257 I C 2.313 178.412 176.117 -0.030 0.000 1.075 257 I CA 1.664 62.949 61.300 -0.024 0.000 1.334 257 I CB -1.051 36.935 38.000 -0.024 0.000 1.040 257 I HN 0.200 nan 8.210 nan 0.000 0.405 258 L N 0.450 121.655 121.223 -0.029 0.000 2.072 258 L HA -0.128 4.211 4.340 -0.001 0.000 0.205 258 L C 2.883 179.730 176.870 -0.038 0.000 1.079 258 L CA 1.241 56.060 54.840 -0.035 0.000 0.752 258 L CB -0.819 41.223 42.059 -0.029 0.000 0.906 258 L HN 0.184 nan 8.230 nan 0.000 0.436 259 A N 0.331 123.134 122.820 -0.028 0.000 1.892 259 A HA -0.259 4.061 4.320 -0.001 0.000 0.218 259 A C 2.145 179.706 177.584 -0.038 0.000 1.188 259 A CA 1.958 53.978 52.037 -0.028 0.000 0.631 259 A CB -0.565 18.426 19.000 -0.016 0.000 0.822 259 A HN 0.471 nan 8.150 nan 0.000 0.447 260 E N -1.246 118.934 120.200 -0.033 0.000 2.153 260 E HA -0.226 4.123 4.350 -0.001 0.000 0.194 260 E C 2.279 178.850 176.600 -0.048 0.000 0.988 260 E CA 1.209 57.588 56.400 -0.035 0.000 0.811 260 E CB -0.129 29.555 29.700 -0.028 0.000 0.746 260 E HN 0.454 nan 8.360 nan 0.000 0.466 261 R N 1.336 121.804 120.500 -0.053 0.000 2.092 261 R HA -0.057 4.282 4.340 -0.001 0.000 0.231 261 R C 1.945 178.191 176.300 -0.090 0.000 1.119 261 R CA 1.104 57.166 56.100 -0.063 0.000 0.970 261 R CB -0.444 29.821 30.300 -0.059 0.000 0.864 261 R HN 0.166 nan 8.270 nan 0.000 0.440 262 I N 0.164 120.669 120.570 -0.110 0.000 2.252 262 I HA -0.182 3.987 4.170 -0.001 0.000 0.245 262 I C 2.225 178.235 176.117 -0.179 0.000 1.102 262 I CA 1.288 62.478 61.300 -0.183 0.000 1.385 262 I CB -0.444 37.428 38.000 -0.213 0.000 1.064 262 I HN 0.244 nan 8.210 nan 0.000 0.414 263 A N 0.521 123.270 122.820 -0.117 0.000 1.978 263 A HA -0.256 4.064 4.320 -0.001 0.000 0.220 263 A C 2.386 179.922 177.584 -0.080 0.000 1.170 263 A CA 1.752 53.736 52.037 -0.089 0.000 0.636 263 A CB -0.492 18.477 19.000 -0.052 0.000 0.810 263 A HN 0.352 nan 8.150 nan 0.000 0.448 264 K N -0.667 119.687 120.400 -0.076 0.000 2.062 264 K HA -0.124 4.195 4.320 -0.001 0.000 0.205 264 K C 1.765 178.322 176.600 -0.071 0.000 1.051 264 K CA 1.298 57.548 56.287 -0.063 0.000 0.941 264 K CB -0.047 32.421 32.500 -0.054 0.000 0.719 264 K HN 0.397 nan 8.250 nan 0.000 0.440 265 E N 1.120 121.264 120.200 -0.094 0.000 2.072 265 E HA -0.073 4.276 4.350 -0.001 0.000 0.190 265 E C 1.304 177.843 176.600 -0.102 0.000 0.982 265 E CA 0.612 56.955 56.400 -0.095 0.000 0.803 265 E CB -0.309 29.325 29.700 -0.111 0.000 0.755 265 E HN 0.481 nan 8.360 nan 0.000 0.453 266 I N 0.125 120.610 120.570 -0.143 0.000 2.823 266 I HA 0.135 4.305 4.170 -0.001 0.000 0.290 266 I C 0.063 176.137 176.117 -0.072 0.000 1.091 266 I CA -0.620 60.605 61.300 -0.126 0.000 1.365 266 I CB 0.603 38.483 38.000 -0.200 0.000 1.427 266 I HN -0.255 nan 8.210 nan 0.000 0.583 267 Q N 4.028 123.801 119.800 -0.045 0.000 2.282 267 Q HA 0.447 4.786 4.340 -0.001 0.000 0.260 267 Q C -0.563 175.425 176.000 -0.020 0.000 0.964 267 Q CA -0.915 54.871 55.803 -0.029 0.000 0.880 267 Q CB 2.342 31.067 28.738 -0.021 0.000 1.286 267 Q HN 0.621 nan 8.270 nan 0.000 0.445 268 V N 3.308 123.209 119.914 -0.021 0.000 2.655 268 V HA 0.146 4.266 4.120 -0.001 0.000 0.300 268 V C 0.585 176.670 176.094 -0.016 0.000 1.044 268 V CA 0.065 62.354 62.300 -0.018 0.000 1.095 268 V CB 0.195 32.005 31.823 -0.022 0.000 0.952 268 V HN 0.574 nan 8.190 nan 0.000 0.485 269 I N 7.029 127.590 120.570 -0.016 0.000 2.330 269 I HA 0.316 4.485 4.170 -0.001 0.000 0.289 269 I C -1.914 174.188 176.117 -0.024 0.000 1.001 269 I CA -1.928 59.362 61.300 -0.018 0.000 1.193 269 I CB 1.877 39.867 38.000 -0.017 0.000 1.345 269 I HN 0.493 nan 8.210 nan 0.000 0.461 270 P HA 0.167 nan 4.420 nan 0.000 0.263 270 P C -1.012 176.272 177.300 -0.026 0.000 1.195 270 P CA 0.371 63.457 63.100 -0.023 0.000 0.762 270 P CB 0.822 32.512 31.700 -0.017 0.000 0.799 271 L N 1.267 122.470 121.223 -0.033 0.000 2.469 271 L HA 0.392 4.731 4.340 -0.001 0.000 0.256 271 L C 0.139 176.989 176.870 -0.034 0.000 1.006 271 L CA -1.002 53.815 54.840 -0.038 0.000 0.832 271 L CB 2.480 44.500 42.059 -0.064 0.000 1.421 271 L HN 0.316 nan 8.230 nan 0.000 0.410 272 Q N 2.116 121.902 119.800 -0.022 0.000 2.294 272 Q HA 0.343 4.682 4.340 -0.001 0.000 0.257 272 Q C -0.575 175.414 176.000 -0.020 0.000 0.955 272 Q CA -0.550 55.247 55.803 -0.010 0.000 0.936 272 Q CB 1.056 29.804 28.738 0.016 0.000 1.188 272 Q HN 0.470 nan 8.270 nan 0.000 0.420 273 R N 2.536 123.018 120.500 -0.029 0.000 2.827 273 R HA -0.029 4.310 4.340 -0.001 0.000 0.269 273 R C 0.468 176.760 176.300 -0.013 0.000 1.048 273 R CA -0.274 55.800 56.100 -0.044 0.000 1.173 273 R CB 0.408 30.678 30.300 -0.050 0.000 1.070 273 R HN 0.681 nan 8.270 nan 0.000 0.498 274 D N 1.048 121.433 120.400 -0.025 0.000 2.269 274 D HA -0.106 4.533 4.640 -0.001 0.000 0.208 274 D C 0.561 176.881 176.300 0.033 0.000 0.963 274 D CA 1.205 55.218 54.000 0.021 0.000 0.864 274 D CB -0.012 40.776 40.800 -0.020 0.000 0.936 274 D HN 0.531 nan 8.370 nan 0.000 0.505 275 D N -0.220 120.182 120.400 0.002 0.000 2.358 275 D HA 0.058 4.697 4.640 -0.001 0.000 0.224 275 D C 0.418 176.723 176.300 0.007 0.000 1.123 275 D CA -0.007 53.996 54.000 0.006 0.000 0.833 275 D CB 0.033 40.824 40.800 -0.016 0.000 0.946 275 D HN 0.148 nan 8.370 nan 0.000 0.505 276 E N 0.000 120.208 120.200 0.013 0.000 2.725 276 E HA 0.000 4.349 4.350 -0.001 0.000 0.291 276 E CA 0.000 56.408 56.400 0.013 0.000 0.976 276 E CB 0.000 29.702 29.700 0.003 0.000 0.812 276 E HN 0.000 nan 8.360 nan 0.000 0.440