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 2w2l_1_A DATA FIRST_RESID 1 DATA SEQUENCE MPRPRVLLLG DPARHLDDLW SDFQQKFEVI PANLTTHDGF KQALREKRYG DATA SEQUENCE DFEAIIKLAV ENGTESYPWN ADLISHLPSS LKVFAAAGAG FDWLDLDALN DATA SEQUENCE ERGVAFANSR GAGDTATSDL ALYLILSVFR LASYSERAAR TGDPETFNRV DATA SEQUENCE HLEIGKSAHN PRGHVLGAVG LGAIQKEIAR KAVHGLGMKL VYYDVAPADA DATA SEQUENCE ETEKALGAER VDSLEELARR SDCVSVSVPY MKLTHHLIDE AFFAAMKPGS DATA SEQUENCE RIVNTARGPV ISQDALIAAL KSGKLLSAGL DVHEFEPQVS KELIEMKHVT DATA SEQUENCE LTTHIGGVAI ETFHEFERLT MTNIDRFLLQ GKPLLTPAGK VFAPSS VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.291 176.300 -0.015 0.000 1.140 1 M CA 0.000 55.296 55.300 -0.007 0.000 0.988 1 M CB 0.000 32.595 32.600 -0.009 0.000 1.302 2 P HA 0.523 nan 4.420 nan 0.000 0.333 2 P C -1.083 176.189 177.300 -0.046 0.000 1.315 2 P CA -0.294 62.777 63.100 -0.049 0.000 0.746 2 P CB 0.149 31.809 31.700 -0.067 0.000 1.575 3 R N -1.910 118.534 120.500 -0.094 0.000 2.557 3 R HA -0.090 4.252 4.340 0.003 0.000 0.289 3 R C -2.101 174.226 176.300 0.045 0.000 1.001 3 R CA -0.139 55.915 56.100 -0.076 0.000 0.869 3 R CB -2.605 27.660 30.300 -0.058 0.000 2.320 3 R HN 0.459 nan 8.270 nan 0.000 0.517 4 P HA 0.016 nan 4.420 nan 0.000 0.269 4 P C -0.107 177.349 177.300 0.260 0.000 1.217 4 P CA 0.158 63.395 63.100 0.228 0.000 0.783 4 P CB 0.552 32.458 31.700 0.344 0.000 0.898 5 R N 0.626 121.239 120.500 0.189 0.000 2.338 5 R HA 0.543 4.885 4.340 0.003 0.000 0.317 5 R C -1.041 175.336 176.300 0.129 0.000 0.968 5 R CA -0.906 55.289 56.100 0.160 0.000 0.849 5 R CB 1.133 31.543 30.300 0.183 0.000 1.128 5 R HN 0.206 nan 8.270 nan 0.000 0.448 6 V N 4.523 124.452 119.914 0.026 0.000 2.448 6 V HA 0.228 4.350 4.120 0.003 0.000 0.295 6 V C -0.402 175.602 176.094 -0.151 0.000 1.025 6 V CA -0.976 61.292 62.300 -0.053 0.000 0.859 6 V CB 1.743 33.518 31.823 -0.079 0.000 0.988 6 V HN 0.527 nan 8.190 nan 0.000 0.431 7 L N 5.736 126.723 121.223 -0.393 0.000 2.319 7 L HA 0.463 4.805 4.340 0.003 0.000 0.280 7 L C -0.417 176.266 176.870 -0.311 0.000 1.099 7 L CA 0.080 54.569 54.840 -0.585 0.000 0.828 7 L CB 1.028 42.382 42.059 -1.176 0.000 1.150 7 L HN 0.672 nan 8.230 nan 0.000 0.442 8 L N 6.369 127.470 121.223 -0.203 0.000 2.257 8 L HA 0.392 4.734 4.340 0.003 0.000 0.290 8 L C -0.851 175.917 176.870 -0.171 0.000 1.044 8 L CA 0.038 54.826 54.840 -0.088 0.000 0.810 8 L CB 0.656 42.764 42.059 0.082 0.000 1.193 8 L HN 0.539 nan 8.230 nan 0.000 0.425 9 L N 7.756 128.868 121.223 -0.185 0.000 2.385 9 L HA 0.488 4.830 4.340 0.003 0.000 0.285 9 L C 1.018 177.772 176.870 -0.193 0.000 1.125 9 L CA 0.568 55.281 54.840 -0.211 0.000 0.890 9 L CB -0.499 41.447 42.059 -0.189 0.000 1.251 9 L HN 1.044 nan 8.230 nan 0.000 0.445 10 G N 3.877 112.566 108.800 -0.186 0.000 2.481 10 G HA2 -0.222 3.740 3.960 0.003 0.000 0.230 10 G HA3 -0.222 3.740 3.960 0.003 0.000 0.230 10 G C -0.504 174.306 174.900 -0.150 0.000 1.210 10 G CA -0.634 44.362 45.100 -0.173 0.000 0.936 10 G HN 0.479 nan 8.290 nan 0.000 0.583 11 D N 3.367 123.665 120.400 -0.171 0.000 2.339 11 D HA 0.542 5.184 4.640 0.003 0.000 0.245 11 D C -1.177 174.977 176.300 -0.245 0.000 1.115 11 D CA -0.461 53.434 54.000 -0.175 0.000 0.917 11 D CB 0.983 41.669 40.800 -0.191 0.000 1.192 11 D HN 0.316 nan 8.370 nan 0.000 0.428 12 P HA 0.146 nan 4.420 nan 0.000 0.282 12 P C -0.925 175.902 177.300 -0.787 0.000 1.286 12 P CA -0.518 62.284 63.100 -0.498 0.000 0.777 12 P CB 0.299 31.924 31.700 -0.126 0.000 1.184 13 A N 0.553 122.496 122.820 -1.462 0.000 2.498 13 A HA 0.077 4.399 4.320 0.003 0.000 0.239 13 A C 1.206 178.443 177.584 -0.578 0.000 1.068 13 A CA 0.134 51.562 52.037 -1.016 0.000 0.766 13 A CB -0.444 17.890 19.000 -1.111 0.000 1.003 13 A HN 0.492 nan 8.150 nan 0.000 0.497 14 R N -0.500 119.703 120.500 -0.494 0.000 2.344 14 R HA 0.147 4.489 4.340 0.003 0.000 0.209 14 R C 0.651 176.603 176.300 -0.580 0.000 0.886 14 R CA 0.276 56.053 56.100 -0.538 0.000 1.040 14 R CB 0.271 30.183 30.300 -0.648 0.000 1.114 14 R HN 0.911 nan 8.270 nan 0.000 0.547 15 H N -0.742 118.210 119.070 -0.197 0.000 2.381 15 H HA 0.215 4.774 4.556 0.004 0.000 0.252 15 H C 0.581 175.721 175.328 -0.312 0.000 0.920 15 H CA 0.234 56.106 56.048 -0.293 0.000 1.100 15 H CB 0.722 30.175 29.762 -0.516 0.000 1.435 15 H HN -0.059 nan 8.280 nan 0.000 0.454 16 L N 3.256 124.414 121.223 -0.108 0.000 2.719 16 L HA 0.083 4.425 4.340 0.003 0.000 0.236 16 L C 0.562 177.470 176.870 0.063 0.000 1.285 16 L CA -0.266 54.551 54.840 -0.039 0.000 1.222 16 L CB 0.276 42.333 42.059 -0.005 0.000 1.493 16 L HN 0.027 nan 8.230 nan 0.000 0.415 17 D N 1.038 121.471 120.400 0.055 0.000 2.170 17 D HA -0.239 4.403 4.640 0.003 0.000 0.193 17 D C 1.251 177.652 176.300 0.168 0.000 1.004 17 D CA 1.839 55.918 54.000 0.130 0.000 0.860 17 D CB 0.175 41.025 40.800 0.082 0.000 0.931 17 D HN 0.518 nan 8.370 nan 0.000 0.448 18 D N -0.679 119.793 120.400 0.119 0.000 2.249 18 D HA -0.030 4.612 4.640 0.003 0.000 0.205 18 D C 1.890 178.269 176.300 0.132 0.000 0.962 18 D CA 0.010 54.075 54.000 0.108 0.000 0.860 18 D CB 0.013 40.859 40.800 0.076 0.000 0.955 18 D HN 0.032 nan 8.370 nan 0.000 0.505 19 L N -0.033 121.286 121.223 0.159 0.000 2.072 19 L HA 0.005 4.347 4.340 0.003 0.000 0.205 19 L C 1.707 178.754 176.870 0.294 0.000 1.079 19 L CA 1.325 56.283 54.840 0.196 0.000 0.752 19 L CB -0.539 41.622 42.059 0.170 0.000 0.906 19 L HN 0.317 nan 8.230 nan 0.000 0.436 20 W N -0.747 120.599 121.300 0.077 0.000 2.425 20 W HA -0.180 4.482 4.660 0.003 0.000 0.277 20 W C 2.113 178.724 176.519 0.152 0.000 1.231 20 W CA 1.096 58.499 57.345 0.096 0.000 1.248 20 W CB 0.113 29.585 29.460 0.019 0.000 1.117 20 W HN 0.174 nan 8.180 nan 0.000 0.568 21 S N 0.415 116.180 115.700 0.108 0.000 2.338 21 S HA -0.254 4.218 4.470 0.003 0.000 0.218 21 S C 1.283 175.869 174.600 -0.023 0.000 1.032 21 S CA 2.015 60.208 58.200 -0.010 0.000 0.999 21 S CB -0.701 62.524 63.200 0.041 0.000 0.905 21 S HN 0.343 nan 8.310 nan 0.000 0.439 22 D N 0.179 120.607 120.400 0.047 0.000 2.149 22 D HA -0.154 4.488 4.640 0.003 0.000 0.198 22 D C 1.659 177.984 176.300 0.043 0.000 0.990 22 D CA 0.927 54.949 54.000 0.037 0.000 0.839 22 D CB -0.210 40.634 40.800 0.075 0.000 0.948 22 D HN 0.328 nan 8.370 nan 0.000 0.460 23 F N 0.719 120.652 119.950 -0.028 0.000 2.171 23 F HA -0.087 4.442 4.527 0.004 0.000 0.300 23 F C 2.305 178.074 175.800 -0.052 0.000 1.090 23 F CA 1.398 59.422 58.000 0.041 0.000 1.293 23 F CB -0.057 38.967 39.000 0.040 0.000 1.013 23 F HN 0.027 nan 8.300 nan 0.000 0.486 24 Q N -0.911 118.803 119.800 -0.143 0.000 2.165 24 Q HA -0.149 4.193 4.340 0.003 0.000 0.197 24 Q C 1.782 177.676 176.000 -0.176 0.000 0.952 24 Q CA 0.741 56.398 55.803 -0.243 0.000 0.848 24 Q CB -0.036 28.463 28.738 -0.398 0.000 0.931 24 Q HN 0.355 nan 8.270 nan 0.000 0.470 25 Q N 1.334 121.046 119.800 -0.147 0.000 2.726 25 Q HA -0.366 3.976 4.340 0.003 0.000 0.285 25 Q C 1.264 177.130 176.000 -0.224 0.000 0.966 25 Q CA 2.943 58.657 55.803 -0.149 0.000 1.031 25 Q CB -0.435 28.238 28.738 -0.109 0.000 0.956 25 Q HN 0.178 nan 8.270 nan 0.000 0.691 26 K N -1.490 118.706 120.400 -0.340 0.000 2.366 26 K HA 0.126 4.448 4.320 0.003 0.000 0.198 26 K C -0.321 175.809 176.600 -0.783 0.000 1.044 26 K CA 0.395 56.320 56.287 -0.603 0.000 0.973 26 K CB 0.250 32.260 32.500 -0.818 0.000 0.767 26 K HN 0.088 nan 8.250 nan 0.000 0.475 27 F N 0.072 119.816 119.950 -0.344 0.000 2.601 27 F HA 0.219 4.748 4.527 0.003 0.000 0.309 27 F C -0.408 175.260 175.800 -0.221 0.000 1.089 27 F CA -1.450 56.352 58.000 -0.330 0.000 0.940 27 F CB 1.622 40.265 39.000 -0.595 0.000 1.273 27 F HN -0.243 nan 8.300 nan 0.000 0.450 28 E N 2.371 122.627 120.200 0.093 0.000 2.052 28 E HA 0.401 4.753 4.350 0.003 0.000 0.283 28 E C -1.396 175.231 176.600 0.044 0.000 1.071 28 E CA -0.209 56.217 56.400 0.044 0.000 0.851 28 E CB 0.900 30.629 29.700 0.049 0.000 1.066 28 E HN 0.424 nan 8.360 nan 0.000 0.396 29 V N 7.236 127.160 119.914 0.016 0.000 2.364 29 V HA 0.279 4.401 4.120 0.003 0.000 0.272 29 V C 0.108 176.216 176.094 0.025 0.000 1.036 29 V CA -0.417 61.901 62.300 0.030 0.000 0.880 29 V CB 0.875 32.712 31.823 0.023 0.000 0.991 29 V HN 0.574 nan 8.190 nan 0.000 0.460 30 I N 7.802 128.365 120.570 -0.012 0.000 2.355 30 I HA 0.392 4.564 4.170 0.003 0.000 0.288 30 I C -2.495 173.571 176.117 -0.086 0.000 0.999 30 I CA -2.114 59.170 61.300 -0.027 0.000 1.163 30 I CB 1.974 39.944 38.000 -0.049 0.000 1.316 30 I HN 0.411 nan 8.210 nan 0.000 0.454 31 P HA 0.123 nan 4.420 nan 0.000 0.276 31 P C 0.322 177.576 177.300 -0.077 0.000 1.235 31 P CA -0.197 62.882 63.100 -0.036 0.000 0.772 31 P CB 1.304 33.018 31.700 0.024 0.000 0.871 32 A N 3.885 126.606 122.820 -0.166 0.000 2.119 32 A HA -0.093 4.229 4.320 0.003 0.000 0.217 32 A C 0.516 178.148 177.584 0.079 0.000 1.153 32 A CA 0.269 52.212 52.037 -0.157 0.000 0.692 32 A CB -1.146 17.680 19.000 -0.290 0.000 0.799 32 A HN 0.638 nan 8.150 nan 0.000 0.458 33 N N -0.122 118.594 118.700 0.027 0.000 2.691 33 N HA -0.166 4.576 4.740 0.003 0.000 0.277 33 N C -0.564 174.965 175.510 0.032 0.000 1.029 33 N CA 0.821 53.890 53.050 0.032 0.000 0.798 33 N CB -1.494 37.032 38.487 0.065 0.000 0.922 33 N HN 0.571 nan 8.380 nan 0.000 0.562 34 L N 0.038 121.240 121.223 -0.035 0.000 2.456 34 L HA 0.061 4.404 4.340 0.003 0.000 0.272 34 L C 2.086 178.946 176.870 -0.017 0.000 1.189 34 L CA 0.245 55.058 54.840 -0.045 0.000 0.846 34 L CB 0.486 42.450 42.059 -0.159 0.000 1.111 34 L HN 0.485 nan 8.230 nan 0.000 0.475 35 T N -2.062 112.502 114.554 0.017 0.000 3.587 35 T HA 0.203 4.555 4.350 0.003 0.000 0.221 35 T C 0.627 175.336 174.700 0.015 0.000 0.921 35 T CA 0.518 62.627 62.100 0.014 0.000 1.426 35 T CB 0.394 69.279 68.868 0.027 0.000 1.340 35 T HN 0.674 nan 8.240 nan 0.000 0.423 36 T N -1.836 112.745 114.554 0.044 0.000 2.831 36 T HA 0.406 4.758 4.350 0.003 0.000 0.287 36 T C 0.829 175.601 174.700 0.120 0.000 1.070 36 T CA -0.455 61.685 62.100 0.067 0.000 1.010 36 T CB 1.272 70.181 68.868 0.069 0.000 1.264 36 T HN 0.445 nan 8.240 nan 0.000 0.532 37 H N 0.578 119.687 119.070 0.065 0.000 2.265 37 H HA -0.147 4.411 4.556 0.003 0.000 0.295 37 H C 1.137 176.525 175.328 0.100 0.000 1.084 37 H CA 2.668 58.778 56.048 0.102 0.000 1.261 37 H CB -0.265 29.551 29.762 0.090 0.000 1.360 37 H HN 0.672 nan 8.280 nan 0.000 0.487 38 D N -0.178 120.244 120.400 0.036 0.000 2.104 38 D HA -0.115 4.527 4.640 0.003 0.000 0.194 38 D C 2.359 178.614 176.300 -0.075 0.000 0.994 38 D CA 1.290 55.255 54.000 -0.058 0.000 0.830 38 D CB -1.047 39.773 40.800 0.033 0.000 0.959 38 D HN 0.606 nan 8.370 nan 0.000 0.452 39 G N 0.047 108.849 108.800 0.003 0.000 2.503 39 G HA2 -0.321 3.641 3.960 0.003 0.000 0.221 39 G HA3 -0.321 3.641 3.960 0.003 0.000 0.221 39 G C 1.490 176.426 174.900 0.061 0.000 1.131 39 G CA 0.759 45.872 45.100 0.022 0.000 0.756 39 G HN 0.265 nan 8.290 nan 0.000 0.572 40 F N 1.449 121.335 119.950 -0.108 0.000 2.187 40 F HA 0.144 4.673 4.527 0.004 0.000 0.295 40 F C 2.534 178.247 175.800 -0.145 0.000 1.091 40 F CA 1.514 59.465 58.000 -0.082 0.000 1.308 40 F CB -0.362 38.585 39.000 -0.088 0.000 1.030 40 F HN 0.148 nan 8.300 nan 0.000 0.487 41 K N -0.203 119.972 120.400 -0.375 0.000 2.089 41 K HA -0.267 4.055 4.320 0.003 0.000 0.210 41 K C 1.977 178.330 176.600 -0.413 0.000 1.048 41 K CA 1.990 58.000 56.287 -0.461 0.000 0.926 41 K CB -0.137 32.108 32.500 -0.424 0.000 0.714 41 K HN 0.289 nan 8.250 nan 0.000 0.448 42 Q N -0.379 119.256 119.800 -0.276 0.000 2.137 42 Q HA 0.002 4.344 4.340 0.003 0.000 0.198 42 Q C 2.135 178.010 176.000 -0.209 0.000 0.960 42 Q CA 1.276 56.943 55.803 -0.227 0.000 0.847 42 Q CB -0.226 28.425 28.738 -0.145 0.000 0.915 42 Q HN 0.441 nan 8.270 nan 0.000 0.448 43 A N 1.162 123.867 122.820 -0.191 0.000 1.908 43 A HA -0.151 4.172 4.320 0.003 0.000 0.218 43 A C 2.239 179.659 177.584 -0.273 0.000 1.181 43 A CA 1.188 53.077 52.037 -0.246 0.000 0.627 43 A CB -0.792 18.076 19.000 -0.221 0.000 0.818 43 A HN 0.322 nan 8.150 nan 0.000 0.445 44 L N -1.309 119.757 121.223 -0.262 0.000 2.131 44 L HA -0.197 4.145 4.340 0.003 0.000 0.210 44 L C 2.876 179.668 176.870 -0.130 0.000 1.092 44 L CA 1.445 56.179 54.840 -0.175 0.000 0.759 44 L CB -0.465 41.438 42.059 -0.261 0.000 0.903 44 L HN 0.362 nan 8.230 nan 0.000 0.435 45 R N 0.208 120.594 120.500 -0.191 0.000 2.057 45 R HA -0.117 4.225 4.340 0.003 0.000 0.229 45 R C 1.951 178.192 176.300 -0.097 0.000 1.136 45 R CA 1.169 57.188 56.100 -0.136 0.000 0.952 45 R CB -0.215 29.954 30.300 -0.218 0.000 0.848 45 R HN 0.362 nan 8.270 nan 0.000 0.430 46 E N 1.043 121.169 120.200 -0.123 0.000 2.510 46 E HA -0.125 4.227 4.350 0.003 0.000 0.202 46 E C -0.242 176.300 176.600 -0.097 0.000 1.072 46 E CA 0.363 56.700 56.400 -0.104 0.000 0.883 46 E CB 0.020 29.648 29.700 -0.121 0.000 0.818 46 E HN 0.189 nan 8.360 nan 0.000 0.548 47 K N -0.459 119.886 120.400 -0.091 0.000 3.069 47 K HA -0.310 4.012 4.320 0.003 0.000 0.267 47 K C 0.935 177.475 176.600 -0.100 0.000 1.082 47 K CA 0.725 56.976 56.287 -0.060 0.000 0.782 47 K CB -1.199 31.283 32.500 -0.031 0.000 1.230 47 K HN 0.166 nan 8.250 nan 0.000 0.488 48 R N 0.494 120.843 120.500 -0.251 0.000 2.139 48 R HA -0.184 4.158 4.340 0.003 0.000 0.243 48 R C 1.284 177.400 176.300 -0.306 0.000 1.145 48 R CA 2.020 57.898 56.100 -0.370 0.000 0.976 48 R CB -0.077 29.874 30.300 -0.582 0.000 0.866 48 R HN 0.460 nan 8.270 nan 0.000 0.449 49 Y N -0.613 119.762 120.300 0.125 0.000 2.458 49 Y HA 0.389 4.942 4.550 0.004 0.000 0.256 49 Y C 1.233 177.251 175.900 0.197 0.000 1.159 49 Y CA 0.047 58.246 58.100 0.165 0.000 1.261 49 Y CB 0.158 38.751 38.460 0.222 0.000 1.119 49 Y HN 0.300 nan 8.280 nan 0.000 0.524 50 G N 0.655 109.592 108.800 0.227 0.000 2.749 50 G HA2 -0.266 3.696 3.960 0.003 0.000 0.242 50 G HA3 -0.266 3.696 3.960 0.003 0.000 0.242 50 G C -0.894 174.125 174.900 0.199 0.000 1.364 50 G CA -0.473 44.727 45.100 0.168 0.000 0.888 50 G HN 0.172 nan 8.290 nan 0.000 0.566 51 D N 0.423 120.880 120.400 0.095 0.000 2.382 51 D HA 0.552 5.194 4.640 0.003 0.000 0.245 51 D C 0.570 176.948 176.300 0.129 0.000 1.120 51 D CA 0.902 54.901 54.000 -0.001 0.000 0.890 51 D CB 0.442 41.232 40.800 -0.017 0.000 1.201 51 D HN 0.570 nan 8.370 nan 0.000 0.433 52 F N -1.159 118.833 119.950 0.071 0.000 2.620 52 F HA 0.586 5.115 4.527 0.004 0.000 0.320 52 F C 0.804 176.632 175.800 0.047 0.000 1.069 52 F CA -0.981 57.053 58.000 0.057 0.000 0.953 52 F CB 1.176 40.203 39.000 0.046 0.000 1.322 52 F HN 0.016 nan 8.300 nan 0.000 0.479 53 E N 0.618 120.984 120.200 0.278 0.000 2.447 53 E HA 0.521 4.873 4.350 0.003 0.000 0.204 53 E C -0.323 176.391 176.600 0.189 0.000 0.977 53 E CA 0.240 56.739 56.400 0.165 0.000 0.950 53 E CB 1.269 31.057 29.700 0.147 0.000 0.975 53 E HN 0.762 nan 8.360 nan 0.000 0.496 54 A N 0.410 123.373 122.820 0.238 0.000 2.539 54 A HA 0.714 5.036 4.320 0.003 0.000 0.296 54 A C -1.238 176.402 177.584 0.093 0.000 1.073 54 A CA -0.662 51.455 52.037 0.135 0.000 0.700 54 A CB 1.091 20.097 19.000 0.010 0.000 1.296 54 A HN 0.080 nan 8.150 nan 0.000 0.405 55 I N 1.500 122.045 120.570 -0.042 0.000 2.474 55 I HA 0.536 4.708 4.170 0.003 0.000 0.294 55 I C -0.657 175.374 176.117 -0.143 0.000 1.005 55 I CA -0.530 60.601 61.300 -0.282 0.000 1.113 55 I CB 1.917 39.433 38.000 -0.808 0.000 1.289 55 I HN 0.639 nan 8.210 nan 0.000 0.436 56 I N 5.694 126.203 120.570 -0.102 0.000 2.465 56 I HA 0.404 4.576 4.170 0.003 0.000 0.291 56 I C -0.941 175.158 176.117 -0.029 0.000 1.014 56 I CA -0.499 60.795 61.300 -0.009 0.000 1.093 56 I CB 1.434 39.418 38.000 -0.027 0.000 1.267 56 I HN 0.549 nan 8.210 nan 0.000 0.431 57 K N 7.065 127.487 120.400 0.036 0.000 2.579 57 K HA 0.422 4.744 4.320 0.003 0.000 0.250 57 K C -0.396 176.156 176.600 -0.080 0.000 0.952 57 K CA -0.484 55.794 56.287 -0.015 0.000 0.857 57 K CB 1.440 34.005 32.500 0.110 0.000 1.123 57 K HN 0.704 nan 8.250 nan 0.000 0.433 58 L N 2.289 123.423 121.223 -0.147 0.000 2.585 58 L HA 0.351 4.693 4.340 0.003 0.000 0.226 58 L C 0.236 177.053 176.870 -0.088 0.000 1.113 58 L CA -0.008 54.737 54.840 -0.157 0.000 0.876 58 L CB 0.844 42.726 42.059 -0.296 0.000 1.072 58 L HN 0.578 nan 8.230 nan 0.000 0.468 59 A N -1.503 121.248 122.820 -0.114 0.000 2.549 59 A HA 0.446 4.768 4.320 0.003 0.000 0.297 59 A C 0.599 178.102 177.584 -0.134 0.000 1.061 59 A CA -0.487 51.506 52.037 -0.073 0.000 0.690 59 A CB 1.239 20.179 19.000 -0.100 0.000 1.287 59 A HN -0.210 nan 8.150 nan 0.000 0.402 60 V N 1.417 121.254 119.914 -0.128 0.000 2.324 60 V HA -0.202 3.920 4.120 0.003 0.000 0.250 60 V C 2.398 178.439 176.094 -0.088 0.000 1.060 60 V CA 2.617 64.856 62.300 -0.102 0.000 1.042 60 V CB -0.506 31.299 31.823 -0.031 0.000 0.650 60 V HN 0.986 nan 8.190 nan 0.000 0.450 61 E N -0.236 119.902 120.200 -0.104 0.000 2.489 61 E HA -0.012 4.340 4.350 0.003 0.000 0.193 61 E C 0.223 176.700 176.600 -0.204 0.000 1.057 61 E CA -0.154 56.165 56.400 -0.136 0.000 0.866 61 E CB -0.343 29.290 29.700 -0.111 0.000 0.916 61 E HN 0.517 nan 8.360 nan 0.000 0.500 62 N N 0.979 119.551 118.700 -0.213 0.000 2.513 62 N HA 0.257 5.000 4.740 0.003 0.000 0.274 62 N C 0.965 176.291 175.510 -0.306 0.000 1.189 62 N CA 1.145 54.056 53.050 -0.233 0.000 0.975 62 N CB 0.875 39.240 38.487 -0.204 0.000 1.157 62 N HN 0.203 nan 8.380 nan 0.000 0.465 63 G N -0.310 108.313 108.800 -0.296 0.000 2.219 63 G HA2 -0.391 3.571 3.960 0.003 0.000 0.271 63 G HA3 -0.391 3.571 3.960 0.003 0.000 0.271 63 G C 1.179 175.750 174.900 -0.547 0.000 0.991 63 G CA 1.744 46.640 45.100 -0.341 0.000 0.685 63 G HN 0.779 nan 8.290 nan 0.000 0.531 64 T N -1.536 112.552 114.554 -0.777 0.000 2.802 64 T HA -0.175 4.177 4.350 0.003 0.000 0.269 64 T C 1.817 176.103 174.700 -0.689 0.000 1.062 64 T CA 2.066 63.386 62.100 -1.301 0.000 1.133 64 T CB -0.307 68.058 68.868 -0.839 0.000 0.852 64 T HN 0.511 nan 8.240 nan 0.000 0.485 65 E N 2.208 122.192 120.200 -0.361 0.000 2.219 65 E HA -0.112 4.240 4.350 0.003 0.000 0.198 65 E C 2.449 179.011 176.600 -0.063 0.000 0.998 65 E CA 1.440 57.741 56.400 -0.166 0.000 0.818 65 E CB -0.592 29.033 29.700 -0.125 0.000 0.741 65 E HN 0.890 nan 8.360 nan 0.000 0.477 66 S N -0.656 114.990 115.700 -0.090 0.000 2.527 66 S HA -0.049 4.423 4.470 0.003 0.000 0.222 66 S C 0.573 175.449 174.600 0.460 0.000 0.985 66 S CA -0.303 57.963 58.200 0.110 0.000 0.921 66 S CB -0.433 62.754 63.200 -0.022 0.000 0.772 66 S HN 0.251 nan 8.310 nan 0.000 0.529 67 Y N 3.317 123.762 120.300 0.242 0.000 2.497 67 Y HA 0.274 4.826 4.550 0.003 0.000 0.334 67 Y C -2.036 173.910 175.900 0.076 0.000 1.199 67 Y CA -2.431 55.837 58.100 0.281 0.000 1.425 67 Y CB 0.208 38.786 38.460 0.197 0.000 1.291 67 Y HN 0.217 nan 8.280 nan 0.000 0.562 68 P HA 0.008 nan 4.420 nan 0.000 0.282 68 P C -1.296 176.253 177.300 0.415 0.000 1.249 68 P CA -0.660 62.603 63.100 0.271 0.000 0.806 68 P CB 0.722 32.472 31.700 0.084 0.000 0.984 69 W N 3.407 124.943 121.300 0.392 0.000 1.836 69 W HA 0.125 4.787 4.660 0.004 0.000 0.449 69 W C 0.732 177.382 176.519 0.217 0.000 0.787 69 W CA 0.062 57.645 57.345 0.397 0.000 1.729 69 W CB -0.964 28.804 29.460 0.514 0.000 1.802 69 W HN 0.339 nan 8.180 nan 0.000 0.257 70 N N 0.338 119.206 118.700 0.280 0.000 2.478 70 N HA 0.479 5.221 4.740 0.003 0.000 0.275 70 N C 1.065 176.664 175.510 0.149 0.000 1.221 70 N CA -0.172 52.983 53.050 0.176 0.000 0.979 70 N CB 0.407 38.968 38.487 0.123 0.000 1.202 70 N HN 0.115 nan 8.380 nan 0.000 0.564 71 A N -0.287 122.593 122.820 0.100 0.000 1.940 71 A HA -0.232 4.090 4.320 0.003 0.000 0.219 71 A C 1.684 179.300 177.584 0.054 0.000 1.176 71 A CA 2.120 54.199 52.037 0.070 0.000 0.631 71 A CB -1.192 17.834 19.000 0.044 0.000 0.814 71 A HN 0.900 nan 8.150 nan 0.000 0.446 72 D N -0.834 119.613 120.400 0.077 0.000 2.117 72 D HA -0.141 4.501 4.640 0.003 0.000 0.197 72 D C 1.738 178.113 176.300 0.124 0.000 0.987 72 D CA 1.300 55.352 54.000 0.086 0.000 0.829 72 D CB -0.151 40.724 40.800 0.126 0.000 0.961 72 D HN 0.258 nan 8.370 nan 0.000 0.460 73 L N 0.165 121.459 121.223 0.118 0.000 2.027 73 L HA 0.062 4.404 4.340 0.003 0.000 0.206 73 L C 2.098 178.951 176.870 -0.029 0.000 1.074 73 L CA 1.407 56.253 54.840 0.010 0.000 0.745 73 L CB -0.539 41.487 42.059 -0.054 0.000 0.898 73 L HN 0.159 nan 8.230 nan 0.000 0.433 74 I N -0.449 120.141 120.570 0.033 0.000 2.454 74 I HA -0.259 3.913 4.170 0.003 0.000 0.254 74 I C 2.299 178.415 176.117 -0.002 0.000 1.156 74 I CA 1.356 62.703 61.300 0.079 0.000 1.433 74 I CB -0.257 37.843 38.000 0.166 0.000 1.082 74 I HN 0.477 nan 8.210 nan 0.000 0.432 75 S N -0.979 114.669 115.700 -0.088 0.000 2.561 75 S HA -0.086 4.386 4.470 0.003 0.000 0.225 75 S C 1.535 175.897 174.600 -0.395 0.000 0.977 75 S CA 0.549 58.613 58.200 -0.226 0.000 0.926 75 S CB -0.406 62.626 63.200 -0.280 0.000 0.769 75 S HN 0.491 nan 8.310 nan 0.000 0.533 76 H N 0.460 119.477 119.070 -0.087 0.000 2.586 76 H HA 0.416 4.974 4.556 0.003 0.000 0.273 76 H C 0.347 175.599 175.328 -0.127 0.000 0.997 76 H CA -0.315 55.663 56.048 -0.118 0.000 1.177 76 H CB 0.152 29.815 29.762 -0.164 0.000 1.471 76 H HN 0.380 nan 8.280 nan 0.000 0.538 77 L N 3.398 124.603 121.223 -0.030 0.000 2.467 77 L HA 0.090 4.432 4.340 0.003 0.000 0.270 77 L C -1.586 175.199 176.870 -0.142 0.000 1.205 77 L CA -1.613 53.193 54.840 -0.055 0.000 0.828 77 L CB 0.067 42.142 42.059 0.026 0.000 1.101 77 L HN -0.020 nan 8.230 nan 0.000 0.479 78 P HA 0.053 nan 4.420 nan 0.000 0.271 78 P C -0.079 177.090 177.300 -0.219 0.000 1.216 78 P CA -0.231 62.694 63.100 -0.292 0.000 0.776 78 P CB 0.837 32.242 31.700 -0.491 0.000 0.881 79 S N 0.725 116.343 115.700 -0.137 0.000 2.603 79 S HA -0.079 4.393 4.470 0.003 0.000 0.229 79 S C 1.636 176.183 174.600 -0.088 0.000 0.972 79 S CA 0.975 59.120 58.200 -0.091 0.000 0.935 79 S CB -0.600 62.564 63.200 -0.061 0.000 0.769 79 S HN 0.689 nan 8.310 nan 0.000 0.536 80 S N 0.669 116.295 115.700 -0.124 0.000 2.501 80 S HA 0.189 4.661 4.470 0.003 0.000 0.220 80 S C 0.498 175.050 174.600 -0.079 0.000 0.997 80 S CA -0.375 57.773 58.200 -0.088 0.000 0.919 80 S CB -0.430 62.718 63.200 -0.087 0.000 0.778 80 S HN 0.316 nan 8.310 nan 0.000 0.523 81 L N 2.704 123.845 121.223 -0.137 0.000 2.584 81 L HA 0.228 4.571 4.340 0.003 0.000 0.272 81 L C 0.828 177.690 176.870 -0.014 0.000 1.195 81 L CA 0.730 55.534 54.840 -0.060 0.000 0.920 81 L CB 0.286 42.306 42.059 -0.064 0.000 1.173 81 L HN 0.125 nan 8.230 nan 0.000 0.489 82 K N 3.389 123.812 120.400 0.039 0.000 2.435 82 K HA 0.302 4.624 4.320 0.003 0.000 0.199 82 K C -0.736 175.839 176.600 -0.041 0.000 1.153 82 K CA 0.058 56.367 56.287 0.037 0.000 0.974 82 K CB 1.094 33.713 32.500 0.198 0.000 0.997 82 K HN 0.424 nan 8.250 nan 0.000 0.547 83 V N 0.374 120.284 119.914 -0.007 0.000 3.048 83 V HA 0.457 4.579 4.120 0.003 0.000 0.303 83 V C -2.268 173.891 176.094 0.108 0.000 1.214 83 V CA -0.849 61.397 62.300 -0.091 0.000 0.984 83 V CB 2.076 33.703 31.823 -0.326 0.000 1.054 83 V HN 0.176 nan 8.190 nan 0.000 0.430 84 F N 6.115 126.030 119.950 -0.059 0.000 2.553 84 F HA 0.840 5.369 4.527 0.003 0.000 0.335 84 F C -0.055 175.662 175.800 -0.139 0.000 1.148 84 F CA -0.410 57.596 58.000 0.010 0.000 0.963 84 F CB 1.446 40.539 39.000 0.154 0.000 1.217 84 F HN 0.831 nan 8.300 nan 0.000 0.441 85 A N 4.732 127.730 122.820 0.297 0.000 2.317 85 A HA 0.906 5.228 4.320 0.003 0.000 0.327 85 A C -1.215 176.354 177.584 -0.025 0.000 1.178 85 A CA -0.291 51.679 52.037 -0.112 0.000 0.817 85 A CB 1.254 20.194 19.000 -0.099 0.000 1.189 85 A HN 0.989 nan 8.150 nan 0.000 0.489 86 A N 1.284 123.946 122.820 -0.263 0.000 2.475 86 A HA 0.827 5.149 4.320 0.003 0.000 0.301 86 A C 0.199 177.692 177.584 -0.152 0.000 1.059 86 A CA -0.056 51.927 52.037 -0.090 0.000 0.710 86 A CB 1.036 20.063 19.000 0.045 0.000 1.288 86 A HN 2.293 nan 8.150 nan 0.000 0.408 87 A N 0.459 123.174 122.820 -0.175 0.000 2.466 87 A HA 0.660 4.982 4.320 0.003 0.000 0.238 87 A C 1.014 178.299 177.584 -0.498 0.000 1.074 87 A CA 0.913 52.671 52.037 -0.465 0.000 0.774 87 A CB -0.311 18.396 19.000 -0.488 0.000 1.015 87 A HN 2.907 nan 8.150 nan 0.000 0.498 88 G N -1.358 106.895 108.800 -0.913 0.000 2.570 88 G HA2 0.409 4.371 3.960 0.003 0.000 0.686 88 G HA3 0.409 4.371 3.960 0.003 0.000 0.686 88 G C 0.400 175.277 174.900 -0.038 0.000 1.257 88 G CA 0.100 44.969 45.100 -0.384 0.000 0.846 88 G HN 1.925 nan 8.290 nan 0.000 0.627 89 A N 0.031 122.906 122.820 0.092 0.000 1.924 89 A HA 0.701 5.023 4.320 0.003 0.000 0.211 89 A C 1.794 179.450 177.584 0.121 0.000 1.198 89 A CA 2.039 54.159 52.037 0.138 0.000 0.657 89 A CB -0.428 18.644 19.000 0.120 0.000 0.852 89 A HN 2.357 nan 8.150 nan 0.000 0.454 90 G N -1.360 107.466 108.800 0.042 0.000 2.504 90 G HA2 0.468 4.430 3.960 0.003 0.000 0.288 90 G HA3 0.468 4.430 3.960 0.003 0.000 0.288 90 G C -0.274 174.596 174.900 -0.051 0.000 1.182 90 G CA -0.124 44.873 45.100 -0.171 0.000 0.894 90 G HN 0.764 nan 8.290 nan 0.000 0.521 91 F N -1.501 118.275 119.950 -0.290 0.000 2.453 91 F HA 0.306 4.835 4.527 0.003 0.000 0.382 91 F C 0.329 175.613 175.800 -0.860 0.000 1.495 91 F CA -1.084 56.398 58.000 -0.864 0.000 1.071 91 F CB -0.057 38.372 39.000 -0.952 0.000 1.577 91 F HN 0.271 nan 8.300 nan 0.000 0.508 92 D N 1.287 121.411 120.400 -0.460 0.000 2.271 92 D HA -0.164 4.478 4.640 0.003 0.000 0.207 92 D C 1.556 177.715 176.300 -0.235 0.000 0.983 92 D CA 1.741 55.584 54.000 -0.261 0.000 0.878 92 D CB -0.073 40.686 40.800 -0.069 0.000 0.920 92 D HN 0.786 nan 8.370 nan 0.000 0.479 93 W N 0.201 121.364 121.300 -0.229 0.000 3.278 93 W HA 0.345 5.007 4.660 0.003 0.000 0.308 93 W C -0.072 176.341 176.519 -0.178 0.000 1.253 93 W CA -0.600 56.518 57.345 -0.378 0.000 1.759 93 W CB -0.377 28.385 29.460 -1.163 0.000 1.093 93 W HN -0.162 nan 8.180 nan 0.000 0.648 94 L N 2.622 123.530 121.223 -0.526 0.000 2.362 94 L HA 0.407 4.749 4.340 0.003 0.000 0.275 94 L C -0.705 176.027 176.870 -0.229 0.000 0.998 94 L CA -0.498 54.073 54.840 -0.448 0.000 0.820 94 L CB 1.679 42.984 42.059 -1.256 0.000 1.270 94 L HN -0.223 nan 8.230 nan 0.000 0.415 95 D N 4.117 124.491 120.400 -0.045 0.000 2.470 95 D HA 0.036 4.678 4.640 0.003 0.000 0.226 95 D C 1.027 177.269 176.300 -0.097 0.000 1.196 95 D CA -0.135 53.838 54.000 -0.045 0.000 0.979 95 D CB 0.572 41.391 40.800 0.031 0.000 1.059 95 D HN 0.630 nan 8.370 nan 0.000 0.515 96 L N 3.856 124.974 121.223 -0.174 0.000 2.042 96 L HA -0.149 4.193 4.340 0.003 0.000 0.210 96 L C 1.383 178.199 176.870 -0.089 0.000 1.076 96 L CA 1.878 56.580 54.840 -0.230 0.000 0.749 96 L CB -0.341 41.582 42.059 -0.226 0.000 0.893 96 L HN 0.290 nan 8.230 nan 0.000 0.432 97 D N -0.307 120.070 120.400 -0.039 0.000 2.144 97 D HA -0.138 4.504 4.640 0.003 0.000 0.199 97 D C 2.152 178.466 176.300 0.024 0.000 0.984 97 D CA 1.445 55.444 54.000 -0.001 0.000 0.834 97 D CB -0.082 40.718 40.800 -0.002 0.000 0.955 97 D HN 0.514 nan 8.370 nan 0.000 0.465 98 A N 0.529 123.363 122.820 0.023 0.000 1.929 98 A HA -0.094 4.228 4.320 0.003 0.000 0.216 98 A C 2.126 179.755 177.584 0.074 0.000 1.176 98 A CA 0.654 52.720 52.037 0.048 0.000 0.628 98 A CB -0.522 18.512 19.000 0.055 0.000 0.816 98 A HN 0.197 nan 8.150 nan 0.000 0.444 99 L N 0.717 121.984 121.223 0.073 0.000 2.017 99 L HA -0.155 4.187 4.340 0.003 0.000 0.208 99 L C 1.865 178.806 176.870 0.118 0.000 1.073 99 L CA 2.248 57.154 54.840 0.111 0.000 0.745 99 L CB -0.907 41.191 42.059 0.065 0.000 0.894 99 L HN 0.488 nan 8.230 nan 0.000 0.432 100 N N -0.782 117.999 118.700 0.136 0.000 2.223 100 N HA -0.176 4.566 4.740 0.003 0.000 0.185 100 N C 1.248 176.895 175.510 0.228 0.000 1.016 100 N CA 0.961 54.167 53.050 0.259 0.000 0.863 100 N CB -0.015 38.594 38.487 0.203 0.000 0.983 100 N HN 0.407 nan 8.380 nan 0.000 0.429 101 E N 0.755 121.031 120.200 0.127 0.000 2.401 101 E HA -0.110 4.242 4.350 0.003 0.000 0.199 101 E C 0.736 177.390 176.600 0.090 0.000 1.023 101 E CA 0.758 57.218 56.400 0.099 0.000 0.859 101 E CB 0.023 29.759 29.700 0.059 0.000 0.780 101 E HN 0.450 nan 8.360 nan 0.000 0.523 102 R N -0.461 120.090 120.500 0.084 0.000 2.586 102 R HA 0.220 4.562 4.340 0.003 0.000 0.336 102 R C 0.831 177.126 176.300 -0.008 0.000 1.060 102 R CA 0.362 56.485 56.100 0.039 0.000 1.079 102 R CB 0.744 31.061 30.300 0.028 0.000 1.317 102 R HN 0.142 nan 8.270 nan 0.000 0.568 103 G N 1.043 109.839 108.800 -0.008 0.000 2.168 103 G HA2 -0.275 3.687 3.960 0.003 0.000 0.263 103 G HA3 -0.275 3.687 3.960 0.003 0.000 0.263 103 G C 0.257 174.750 174.900 -0.677 0.000 0.977 103 G CA 0.217 45.160 45.100 -0.262 0.000 0.659 103 G HN 0.171 nan 8.290 nan 0.000 0.533 104 V N 1.351 121.043 119.914 -0.369 0.000 2.427 104 V HA 0.605 4.727 4.120 0.003 0.000 0.268 104 V C 1.080 176.980 176.094 -0.324 0.000 1.046 104 V CA -0.248 61.882 62.300 -0.282 0.000 0.970 104 V CB 0.798 32.630 31.823 0.015 0.000 1.001 104 V HN 1.027 nan 8.190 nan 0.000 0.476 105 A N 5.645 128.216 122.820 -0.414 0.000 2.425 105 A HA 0.600 4.922 4.320 0.003 0.000 0.249 105 A C -0.750 176.843 177.584 0.015 0.000 1.084 105 A CA -0.030 51.965 52.037 -0.071 0.000 0.781 105 A CB 0.130 18.981 19.000 -0.249 0.000 1.019 105 A HN 0.727 nan 8.150 nan 0.000 0.490 106 F N 1.591 121.478 119.950 -0.105 0.000 2.508 106 F HA 0.665 5.194 4.527 0.004 0.000 0.325 106 F C 0.027 175.675 175.800 -0.254 0.000 1.090 106 F CA -0.491 57.368 58.000 -0.234 0.000 0.945 106 F CB 1.908 40.690 39.000 -0.363 0.000 1.156 106 F HN 0.754 nan 8.300 nan 0.000 0.463 107 A N 4.929 126.925 122.820 -1.373 0.000 2.408 107 A HA 0.571 4.893 4.320 0.003 0.000 0.295 107 A C -1.232 175.567 177.584 -1.308 0.000 1.040 107 A CA -0.780 50.674 52.037 -0.971 0.000 0.707 107 A CB 0.880 19.575 19.000 -0.508 0.000 1.235 107 A HN 0.826 nan 8.150 nan 0.000 0.418 108 N N 0.550 118.777 118.700 -0.788 0.000 2.717 108 N HA 0.405 5.147 4.740 0.003 0.000 0.314 108 N C -0.010 175.398 175.510 -0.170 0.000 1.324 108 N CA -0.520 52.293 53.050 -0.394 0.000 0.902 108 N CB 0.523 38.986 38.487 -0.039 0.000 1.126 108 N HN 0.153 nan 8.380 nan 0.000 0.579 109 S N -1.502 114.172 115.700 -0.043 0.000 2.526 109 S HA 0.179 4.651 4.470 0.003 0.000 0.245 109 S C 0.183 174.867 174.600 0.140 0.000 1.103 109 S CA -0.606 57.634 58.200 0.066 0.000 1.095 109 S CB -0.589 62.681 63.200 0.116 0.000 0.826 109 S HN 0.560 nan 8.310 nan 0.000 0.468 110 R N 1.189 121.743 120.500 0.089 0.000 2.537 110 R HA 0.272 4.614 4.340 0.003 0.000 0.281 110 R C 1.305 177.655 176.300 0.082 0.000 0.988 110 R CA 1.648 57.804 56.100 0.093 0.000 1.077 110 R CB -0.274 30.068 30.300 0.070 0.000 0.932 110 R HN 0.352 nan 8.270 nan 0.000 0.409 111 G N 2.397 111.243 108.800 0.078 0.000 2.268 111 G HA2 -0.423 3.539 3.960 0.003 0.000 0.240 111 G HA3 -0.423 3.539 3.960 0.003 0.000 0.240 111 G C 0.975 175.900 174.900 0.041 0.000 1.010 111 G CA 0.426 45.555 45.100 0.049 0.000 0.618 111 G HN 0.946 nan 8.290 nan 0.000 0.516 112 A N 0.465 123.335 122.820 0.083 0.000 1.927 112 A HA 0.258 4.580 4.320 0.003 0.000 0.220 112 A C 2.438 179.971 177.584 -0.084 0.000 1.185 112 A CA 2.495 54.549 52.037 0.028 0.000 0.639 112 A CB -0.744 18.342 19.000 0.143 0.000 0.820 112 A HN 1.861 nan 8.150 nan 0.000 0.451 113 G N -1.476 107.297 108.800 -0.044 0.000 3.609 113 G HA2 0.321 4.283 3.960 0.003 0.000 0.280 113 G HA3 0.321 4.283 3.960 0.003 0.000 0.280 113 G C 0.207 175.077 174.900 -0.050 0.000 1.155 113 G CA 0.512 45.554 45.100 -0.096 0.000 0.876 113 G HN 0.304 nan 8.290 nan 0.000 0.535 114 D N 0.721 121.101 120.400 -0.033 0.000 2.097 114 D HA -0.113 4.529 4.640 0.003 0.000 0.195 114 D C 2.546 178.821 176.300 -0.040 0.000 0.989 114 D CA 1.446 55.431 54.000 -0.025 0.000 0.827 114 D CB -0.214 40.576 40.800 -0.017 0.000 0.966 114 D HN 0.179 nan 8.370 nan 0.000 0.456 115 T N 0.825 115.344 114.554 -0.058 0.000 2.652 115 T HA -0.170 4.182 4.350 0.003 0.000 0.267 115 T C 2.009 176.663 174.700 -0.076 0.000 1.039 115 T CA 1.876 63.936 62.100 -0.065 0.000 1.153 115 T CB -0.455 68.367 68.868 -0.077 0.000 0.863 115 T HN 0.217 nan 8.240 nan 0.000 0.428 116 A N 1.323 124.079 122.820 -0.107 0.000 1.883 116 A HA -0.145 4.177 4.320 0.003 0.000 0.217 116 A C 2.578 180.121 177.584 -0.067 0.000 1.186 116 A CA 2.251 54.219 52.037 -0.115 0.000 0.624 116 A CB -1.249 17.646 19.000 -0.175 0.000 0.822 116 A HN 0.514 nan 8.150 nan 0.000 0.444 117 T N 0.378 114.905 114.554 -0.044 0.000 2.857 117 T HA -0.102 4.250 4.350 0.003 0.000 0.266 117 T C 2.324 177.018 174.700 -0.010 0.000 1.048 117 T CA 1.679 63.770 62.100 -0.014 0.000 1.139 117 T CB -0.432 68.441 68.868 0.008 0.000 0.874 117 T HN 0.772 nan 8.240 nan 0.000 0.455 118 S N 2.241 117.931 115.700 -0.017 0.000 2.368 118 S HA -0.178 4.294 4.470 0.003 0.000 0.225 118 S C 1.644 176.244 174.600 -0.001 0.000 1.030 118 S CA 1.242 59.436 58.200 -0.011 0.000 0.999 118 S CB -0.582 62.607 63.200 -0.019 0.000 0.844 118 S HN 0.294 nan 8.310 nan 0.000 0.459 119 D N 1.304 121.698 120.400 -0.009 0.000 2.144 119 D HA 0.009 4.651 4.640 0.003 0.000 0.199 119 D C 1.893 178.213 176.300 0.034 0.000 0.984 119 D CA 0.542 54.545 54.000 0.004 0.000 0.834 119 D CB -0.372 40.416 40.800 -0.020 0.000 0.955 119 D HN 0.277 nan 8.370 nan 0.000 0.465 120 L N 0.306 121.536 121.223 0.011 0.000 2.217 120 L HA 0.027 4.369 4.340 0.003 0.000 0.211 120 L C 1.868 178.799 176.870 0.101 0.000 1.107 120 L CA 1.015 55.869 54.840 0.024 0.000 0.783 120 L CB -0.520 41.525 42.059 -0.024 0.000 0.919 120 L HN -0.080 nan 8.230 nan 0.000 0.442 121 A N -0.253 122.607 122.820 0.066 0.000 1.898 121 A HA -0.160 4.162 4.320 0.003 0.000 0.214 121 A C 2.147 179.783 177.584 0.086 0.000 1.183 121 A CA 1.034 53.112 52.037 0.068 0.000 0.622 121 A CB -0.557 18.462 19.000 0.033 0.000 0.824 121 A HN 0.391 nan 8.150 nan 0.000 0.444 122 L N -1.220 120.047 121.223 0.073 0.000 2.013 122 L HA -0.223 4.119 4.340 0.003 0.000 0.212 122 L C 2.365 179.293 176.870 0.097 0.000 1.073 122 L CA 2.568 57.446 54.840 0.063 0.000 0.753 122 L CB -0.765 41.319 42.059 0.041 0.000 0.890 122 L HN 0.561 nan 8.230 nan 0.000 0.432 123 Y N -0.342 119.962 120.300 0.007 0.000 2.102 123 Y HA -0.318 4.233 4.550 0.001 0.000 0.280 123 Y C 2.133 178.048 175.900 0.025 0.000 1.178 123 Y CA 2.311 60.419 58.100 0.013 0.000 1.146 123 Y CB -0.332 38.134 38.460 0.009 0.000 0.968 123 Y HN 0.215 nan 8.280 nan 0.000 0.504 124 L N -0.518 120.817 121.223 0.186 0.000 2.156 124 L HA -0.171 4.171 4.340 0.003 0.000 0.208 124 L C 2.413 179.290 176.870 0.012 0.000 1.095 124 L CA 1.042 55.928 54.840 0.075 0.000 0.770 124 L CB -0.460 41.676 42.059 0.128 0.000 0.914 124 L HN 0.285 nan 8.230 nan 0.000 0.439 125 I N -0.240 120.364 120.570 0.057 0.000 2.179 125 I HA -0.315 3.857 4.170 0.003 0.000 0.242 125 I C 2.422 178.620 176.117 0.135 0.000 1.088 125 I CA 1.403 62.774 61.300 0.119 0.000 1.357 125 I CB -0.263 37.806 38.000 0.116 0.000 1.051 125 I HN 0.181 nan 8.210 nan 0.000 0.409 126 L N -0.150 121.086 121.223 0.022 0.000 2.043 126 L HA -0.289 4.053 4.340 0.003 0.000 0.212 126 L C 2.723 179.558 176.870 -0.058 0.000 1.075 126 L CA 1.660 56.486 54.840 -0.023 0.000 0.752 126 L CB -0.651 41.357 42.059 -0.086 0.000 0.891 126 L HN 0.245 nan 8.230 nan 0.000 0.432 127 S N -0.568 115.029 115.700 -0.172 0.000 2.382 127 S HA -0.128 4.344 4.470 0.003 0.000 0.228 127 S C 1.811 176.358 174.600 -0.088 0.000 1.027 127 S CA 1.395 59.480 58.200 -0.192 0.000 0.991 127 S CB -0.148 62.873 63.200 -0.299 0.000 0.823 127 S HN 0.368 nan 8.310 nan 0.000 0.469 128 V N -1.971 117.910 119.914 -0.054 0.000 3.354 128 V HA 0.295 4.417 4.120 0.003 0.000 0.258 128 V C 1.721 177.689 176.094 -0.210 0.000 1.159 128 V CA 0.779 63.010 62.300 -0.116 0.000 1.125 128 V CB -1.067 30.680 31.823 -0.126 0.000 0.774 128 V HN 0.408 nan 8.190 nan 0.000 0.464 129 F N 1.095 120.981 119.950 -0.105 0.000 2.367 129 F HA 0.219 4.750 4.527 0.006 0.000 0.298 129 F C 2.447 178.188 175.800 -0.098 0.000 1.094 129 F CA 1.041 58.976 58.000 -0.108 0.000 1.409 129 F CB 0.149 39.084 39.000 -0.109 0.000 1.064 129 F HN 0.097 nan 8.300 nan 0.000 0.528 130 R N -0.296 120.231 120.500 0.045 0.000 2.437 130 R HA 0.285 4.627 4.340 0.003 0.000 0.257 130 R C 0.526 176.793 176.300 -0.056 0.000 0.927 130 R CA -0.054 56.040 56.100 -0.011 0.000 1.078 130 R CB -0.271 30.018 30.300 -0.018 0.000 1.161 130 R HN 0.270 nan 8.270 nan 0.000 0.529 131 L N 0.934 122.111 121.223 -0.076 0.000 3.660 131 L HA -0.291 4.051 4.340 0.003 0.000 0.440 131 L C 1.277 178.155 176.870 0.012 0.000 1.262 131 L CA 0.476 55.290 54.840 -0.045 0.000 0.837 131 L CB -1.490 40.532 42.059 -0.062 0.000 1.689 131 L HN 0.168 nan 8.230 nan 0.000 0.890 132 A N -1.044 121.756 122.820 -0.033 0.000 1.968 132 A HA -0.097 4.225 4.320 0.003 0.000 0.217 132 A C 2.256 179.840 177.584 0.000 0.000 1.169 132 A CA 1.759 53.769 52.037 -0.044 0.000 0.638 132 A CB -0.078 18.863 19.000 -0.098 0.000 0.812 132 A HN 0.516 nan 8.150 nan 0.000 0.446 133 S N -1.617 114.101 115.700 0.030 0.000 2.359 133 S HA -0.188 4.284 4.470 0.003 0.000 0.224 133 S C 1.890 176.580 174.600 0.149 0.000 1.035 133 S CA 1.623 59.872 58.200 0.082 0.000 1.018 133 S CB -0.528 62.724 63.200 0.086 0.000 0.876 133 S HN 0.646 nan 8.310 nan 0.000 0.448 134 Y N 2.004 122.315 120.300 0.018 0.000 2.081 134 Y HA -0.134 4.418 4.550 0.004 0.000 0.280 134 Y C 2.881 178.775 175.900 -0.009 0.000 1.163 134 Y CA 1.643 59.759 58.100 0.027 0.000 1.135 134 Y CB -1.310 37.199 38.460 0.081 0.000 0.970 134 Y HN 0.301 nan 8.280 nan 0.000 0.498 135 S N -0.319 115.343 115.700 -0.063 0.000 2.370 135 S HA -0.199 4.273 4.470 0.003 0.000 0.226 135 S C 1.962 176.479 174.600 -0.137 0.000 1.033 135 S CA 1.525 59.599 58.200 -0.209 0.000 1.011 135 S CB -0.349 62.750 63.200 -0.168 0.000 0.852 135 S HN 0.635 nan 8.310 nan 0.000 0.457 136 E N 0.688 120.864 120.200 -0.041 0.000 2.038 136 E HA -0.184 4.168 4.350 0.003 0.000 0.195 136 E C 2.445 179.048 176.600 0.004 0.000 1.000 136 E CA 1.220 57.617 56.400 -0.004 0.000 0.803 136 E CB -0.238 29.486 29.700 0.039 0.000 0.750 136 E HN 0.549 nan 8.360 nan 0.000 0.448 137 R N 0.564 121.082 120.500 0.030 0.000 2.091 137 R HA -0.115 4.227 4.340 0.003 0.000 0.238 137 R C 2.437 178.741 176.300 0.006 0.000 1.136 137 R CA 1.120 57.246 56.100 0.044 0.000 0.959 137 R CB -0.501 29.860 30.300 0.102 0.000 0.856 137 R HN 0.111 nan 8.270 nan 0.000 0.437 138 A N 1.863 124.640 122.820 -0.071 0.000 1.883 138 A HA -0.144 4.178 4.320 0.003 0.000 0.217 138 A C 2.498 180.045 177.584 -0.061 0.000 1.186 138 A CA 1.833 53.795 52.037 -0.125 0.000 0.624 138 A CB -0.687 18.125 19.000 -0.314 0.000 0.822 138 A HN 0.409 nan 8.150 nan 0.000 0.444 139 A N -0.269 122.511 122.820 -0.066 0.000 1.940 139 A HA -0.168 4.154 4.320 0.003 0.000 0.219 139 A C 2.164 179.792 177.584 0.073 0.000 1.176 139 A CA 1.548 53.604 52.037 0.033 0.000 0.631 139 A CB -0.408 18.608 19.000 0.026 0.000 0.814 139 A HN 0.572 nan 8.150 nan 0.000 0.446 140 R N -0.372 120.155 120.500 0.044 0.000 2.313 140 R HA 0.000 4.342 4.340 0.003 0.000 0.199 140 R C 2.026 178.353 176.300 0.045 0.000 0.958 140 R CA 1.014 57.143 56.100 0.047 0.000 1.047 140 R CB -0.391 29.933 30.300 0.041 0.000 0.955 140 R HN 0.750 nan 8.270 nan 0.000 0.481 141 T N -2.206 112.376 114.554 0.046 0.000 2.915 141 T HA -0.052 4.300 4.350 0.003 0.000 0.269 141 T C 1.712 176.440 174.700 0.048 0.000 1.071 141 T CA 0.961 63.087 62.100 0.044 0.000 1.132 141 T CB -0.222 68.672 68.868 0.044 0.000 0.878 141 T HN 0.369 nan 8.240 nan 0.000 0.479 142 G N 1.559 110.398 108.800 0.064 0.000 2.203 142 G HA2 -0.258 3.704 3.960 0.003 0.000 0.263 142 G HA3 -0.258 3.704 3.960 0.003 0.000 0.263 142 G C -0.222 174.706 174.900 0.047 0.000 1.012 142 G CA 0.371 45.506 45.100 0.058 0.000 0.749 142 G HN 0.806 nan 8.290 nan 0.000 0.512 143 D N -0.340 120.096 120.400 0.060 0.000 2.373 143 D HA 0.502 5.144 4.640 0.003 0.000 0.227 143 D C -0.406 175.939 176.300 0.075 0.000 1.091 143 D CA -2.421 51.609 54.000 0.050 0.000 0.840 143 D CB 1.263 42.090 40.800 0.045 0.000 1.060 143 D HN 0.042 nan 8.370 nan 0.000 0.502 144 P HA -0.192 nan 4.420 nan 0.000 0.218 144 P C 1.038 178.381 177.300 0.071 0.000 1.154 144 P CA 1.088 64.196 63.100 0.014 0.000 0.872 144 P CB 0.427 32.106 31.700 -0.035 0.000 0.790 145 E N -1.114 119.120 120.200 0.057 0.000 2.047 145 E HA -0.102 4.250 4.350 0.003 0.000 0.191 145 E C 2.027 178.678 176.600 0.084 0.000 0.987 145 E CA 1.437 57.873 56.400 0.062 0.000 0.799 145 E CB -1.286 28.437 29.700 0.039 0.000 0.752 145 E HN 0.273 nan 8.360 nan 0.000 0.449 146 T N 1.569 116.171 114.554 0.079 0.000 2.635 146 T HA -0.197 4.155 4.350 0.003 0.000 0.267 146 T C 1.717 176.462 174.700 0.074 0.000 1.040 146 T CA 1.481 63.617 62.100 0.060 0.000 1.156 146 T CB -0.717 68.178 68.868 0.046 0.000 0.863 146 T HN 0.178 nan 8.240 nan 0.000 0.430 147 F N 2.906 122.840 119.950 -0.028 0.000 2.032 147 F HA -0.317 4.211 4.527 0.001 0.000 0.297 147 F C 2.274 178.069 175.800 -0.008 0.000 1.125 147 F CA 1.817 59.801 58.000 -0.027 0.000 1.202 147 F CB -0.312 38.670 39.000 -0.031 0.000 0.958 147 F HN 0.074 nan 8.300 nan 0.000 0.491 148 N N 0.170 119.090 118.700 0.367 0.000 2.120 148 N HA -0.187 4.555 4.740 0.003 0.000 0.188 148 N C 2.043 177.635 175.510 0.137 0.000 1.024 148 N CA 1.184 54.374 53.050 0.234 0.000 0.852 148 N CB -0.654 37.922 38.487 0.147 0.000 1.003 148 N HN 0.355 nan 8.380 nan 0.000 0.424 149 R N 1.055 121.606 120.500 0.085 0.000 2.096 149 R HA -0.037 4.305 4.340 0.003 0.000 0.235 149 R C 1.693 178.002 176.300 0.013 0.000 1.127 149 R CA 0.975 57.106 56.100 0.053 0.000 0.968 149 R CB -0.105 30.221 30.300 0.044 0.000 0.861 149 R HN 0.037 nan 8.270 nan 0.000 0.440 150 V N 0.475 120.352 119.914 -0.062 0.000 2.488 150 V HA -0.185 3.937 4.120 0.003 0.000 0.246 150 V C 2.448 178.433 176.094 -0.182 0.000 1.046 150 V CA 1.621 63.796 62.300 -0.209 0.000 1.053 150 V CB -0.838 30.721 31.823 -0.440 0.000 0.679 150 V HN 0.484 nan 8.190 nan 0.000 0.458 151 H N 0.315 119.244 119.070 -0.236 0.000 2.292 151 H HA -0.236 4.321 4.556 0.002 0.000 0.292 151 H C 2.260 177.536 175.328 -0.085 0.000 1.100 151 H CA 2.510 58.449 56.048 -0.182 0.000 1.238 151 H CB -0.082 29.606 29.762 -0.122 0.000 1.355 151 H HN 0.332 nan 8.280 nan 0.000 0.484 152 L N 0.502 121.753 121.223 0.047 0.000 2.056 152 L HA -0.113 4.229 4.340 0.003 0.000 0.207 152 L C 2.901 179.756 176.870 -0.025 0.000 1.078 152 L CA 1.319 56.169 54.840 0.016 0.000 0.749 152 L CB -0.331 41.777 42.059 0.082 0.000 0.901 152 L HN 0.354 nan 8.230 nan 0.000 0.433 153 E N 0.289 120.488 120.200 -0.001 0.000 2.106 153 E HA -0.224 4.128 4.350 0.003 0.000 0.192 153 E C 2.258 178.889 176.600 0.052 0.000 0.984 153 E CA 1.074 57.505 56.400 0.052 0.000 0.806 153 E CB 0.009 29.786 29.700 0.128 0.000 0.750 153 E HN 0.483 nan 8.360 nan 0.000 0.458 154 I N 0.403 120.964 120.570 -0.015 0.000 2.493 154 I HA -0.153 4.020 4.170 0.003 0.000 0.254 154 I C 2.365 178.429 176.117 -0.089 0.000 1.160 154 I CA 0.985 62.267 61.300 -0.030 0.000 1.445 154 I CB -0.229 37.710 38.000 -0.101 0.000 1.086 154 I HN 0.165 nan 8.210 nan 0.000 0.433 155 G N 0.597 109.320 108.800 -0.128 0.000 2.479 155 G HA2 -0.224 3.738 3.960 0.003 0.000 0.220 155 G HA3 -0.224 3.738 3.960 0.003 0.000 0.220 155 G C 1.653 176.498 174.900 -0.092 0.000 1.115 155 G CA 0.441 45.463 45.100 -0.131 0.000 0.757 155 G HN 0.354 nan 8.290 nan 0.000 0.560 156 K N 0.190 120.560 120.400 -0.051 0.000 2.365 156 K HA 0.047 4.369 4.320 0.003 0.000 0.199 156 K C 1.602 178.178 176.600 -0.040 0.000 1.045 156 K CA 1.143 57.412 56.287 -0.029 0.000 0.962 156 K CB 0.190 32.696 32.500 0.009 0.000 0.759 156 K HN 0.348 nan 8.250 nan 0.000 0.469 157 S N -0.830 114.830 115.700 -0.068 0.000 2.612 157 S HA 0.179 4.651 4.470 0.003 0.000 0.278 157 S C 0.221 174.773 174.600 -0.080 0.000 1.082 157 S CA -0.486 57.680 58.200 -0.058 0.000 1.185 157 S CB 0.833 63.986 63.200 -0.078 0.000 1.077 157 S HN 0.252 nan 8.310 nan 0.000 0.585 158 A N 1.737 124.478 122.820 -0.132 0.000 2.407 158 A HA 0.658 4.980 4.320 0.003 0.000 0.248 158 A C -0.434 177.054 177.584 -0.161 0.000 1.082 158 A CA 0.412 52.389 52.037 -0.099 0.000 0.785 158 A CB 0.065 19.008 19.000 -0.095 0.000 1.020 158 A HN 0.527 nan 8.150 nan 0.000 0.489 159 H N 0.214 119.301 119.070 0.027 0.000 2.930 159 H HA 0.318 4.876 4.556 0.003 0.000 0.371 159 H C -0.683 174.694 175.328 0.082 0.000 1.169 159 H CA -0.805 55.287 56.048 0.072 0.000 1.157 159 H CB 1.268 31.064 29.762 0.057 0.000 1.789 159 H HN 0.700 nan 8.280 nan 0.000 0.547 160 N N 3.094 121.896 118.700 0.170 0.000 2.513 160 N HA 0.041 4.783 4.740 0.003 0.000 0.268 160 N C -1.809 173.580 175.510 -0.202 0.000 1.180 160 N CA -1.586 51.473 53.050 0.015 0.000 0.948 160 N CB 1.045 39.551 38.487 0.032 0.000 1.083 160 N HN 0.454 nan 8.380 nan 0.000 0.455 161 P HA -0.130 nan 4.420 nan 0.000 0.221 161 P C 0.274 177.381 177.300 -0.321 0.000 1.145 161 P CA 0.827 63.304 63.100 -1.038 0.000 0.795 161 P CB 0.293 31.466 31.700 -0.878 0.000 0.775 162 R N 0.171 120.600 120.500 -0.119 0.000 2.585 162 R HA 0.190 4.532 4.340 0.003 0.000 0.275 162 R C 1.275 177.595 176.300 0.034 0.000 1.018 162 R CA 1.083 57.166 56.100 -0.030 0.000 1.072 162 R CB -0.722 29.570 30.300 -0.014 0.000 0.953 162 R HN 0.277 nan 8.270 nan 0.000 0.419 163 G N 2.186 110.978 108.800 -0.014 0.000 2.302 163 G HA2 -0.348 3.614 3.960 0.003 0.000 0.263 163 G HA3 -0.348 3.614 3.960 0.003 0.000 0.263 163 G C -0.065 174.760 174.900 -0.125 0.000 0.995 163 G CA 0.843 45.904 45.100 -0.066 0.000 0.622 163 G HN 0.789 nan 8.290 nan 0.000 0.538 164 H N -0.786 118.253 119.070 -0.053 0.000 2.544 164 H HA 0.576 5.134 4.556 0.002 0.000 0.365 164 H C 0.384 175.721 175.328 0.015 0.000 1.268 164 H CA 0.177 56.227 56.048 0.002 0.000 1.400 164 H CB 1.176 30.983 29.762 0.075 0.000 1.538 164 H HN 0.160 nan 8.280 nan 0.000 0.597 165 V N 2.332 122.365 119.914 0.199 0.000 2.370 165 V HA 0.105 4.227 4.120 0.003 0.000 0.279 165 V C -0.469 175.716 176.094 0.152 0.000 1.029 165 V CA -0.688 61.687 62.300 0.124 0.000 0.870 165 V CB 1.206 33.077 31.823 0.080 0.000 0.984 165 V HN 0.369 nan 8.190 nan 0.000 0.451 166 L N 5.220 126.511 121.223 0.113 0.000 2.260 166 L HA 0.705 5.047 4.340 0.003 0.000 0.289 166 L C 0.732 177.667 176.870 0.109 0.000 1.057 166 L CA 0.400 55.308 54.840 0.114 0.000 0.811 166 L CB 0.852 42.957 42.059 0.077 0.000 1.184 166 L HN 0.692 nan 8.230 nan 0.000 0.429 167 G N 4.879 113.754 108.800 0.124 0.000 2.404 167 G HA2 0.547 4.509 3.960 0.003 0.000 0.316 167 G HA3 0.547 4.509 3.960 0.003 0.000 0.316 167 G C -0.299 174.690 174.900 0.149 0.000 1.074 167 G CA -0.189 44.996 45.100 0.141 0.000 0.989 167 G HN 0.956 nan 8.290 nan 0.000 0.430 168 A N 3.026 125.942 122.820 0.160 0.000 2.395 168 A HA 0.485 4.807 4.320 0.003 0.000 0.286 168 A C 0.247 177.931 177.584 0.166 0.000 1.193 168 A CA -0.281 51.840 52.037 0.139 0.000 0.852 168 A CB 0.489 19.569 19.000 0.133 0.000 1.118 168 A HN 0.658 nan 8.150 nan 0.000 0.524 169 V N 3.260 123.235 119.914 0.101 0.000 2.353 169 V HA 0.584 4.706 4.120 0.003 0.000 0.264 169 V C 0.880 176.962 176.094 -0.021 0.000 1.049 169 V CA 0.879 63.214 62.300 0.057 0.000 0.896 169 V CB -0.227 31.587 31.823 -0.015 0.000 1.025 169 V HN 1.784 nan 8.190 nan 0.000 0.475 170 G N 4.407 113.176 108.800 -0.052 0.000 3.019 170 G HA2 -0.027 3.935 3.960 0.003 0.000 0.686 170 G HA3 -0.027 3.935 3.960 0.003 0.000 0.686 170 G C -0.923 173.971 174.900 -0.010 0.000 1.056 170 G CA -0.294 44.771 45.100 -0.059 0.000 0.774 170 G HN 1.111 nan 8.290 nan 0.000 0.583 171 L N 3.077 124.284 121.223 -0.026 0.000 2.913 171 L HA 0.646 4.989 4.340 0.003 0.000 0.283 171 L C 1.151 177.961 176.870 -0.099 0.000 1.336 171 L CA 0.810 55.592 54.840 -0.098 0.000 0.815 171 L CB 0.263 42.155 42.059 -0.279 0.000 1.188 171 L HN 1.189 nan 8.230 nan 0.000 0.551 172 G N -0.607 108.156 108.800 -0.061 0.000 2.494 172 G HA2 0.405 4.367 3.960 0.003 0.000 0.270 172 G HA3 0.405 4.367 3.960 0.003 0.000 0.270 172 G C 0.976 175.849 174.900 -0.045 0.000 1.423 172 G CA 0.064 45.136 45.100 -0.047 0.000 1.055 172 G HN 0.433 nan 8.290 nan 0.000 0.536 173 A N -0.960 121.844 122.820 -0.027 0.000 1.940 173 A HA -0.038 4.284 4.320 0.003 0.000 0.219 173 A C 2.365 179.935 177.584 -0.024 0.000 1.176 173 A CA 1.501 53.525 52.037 -0.023 0.000 0.631 173 A CB -0.453 18.543 19.000 -0.007 0.000 0.814 173 A HN 0.503 nan 8.150 nan 0.000 0.446 174 I N -1.358 119.201 120.570 -0.018 0.000 2.233 174 I HA -0.241 3.931 4.170 0.003 0.000 0.243 174 I C 2.754 178.855 176.117 -0.026 0.000 1.093 174 I CA 1.688 62.978 61.300 -0.017 0.000 1.380 174 I CB -0.422 37.575 38.000 -0.006 0.000 1.067 174 I HN 0.365 nan 8.210 nan 0.000 0.413 175 Q N 1.538 121.318 119.800 -0.033 0.000 2.096 175 Q HA -0.218 4.125 4.340 0.003 0.000 0.204 175 Q C 2.059 178.024 176.000 -0.058 0.000 0.982 175 Q CA 1.776 57.555 55.803 -0.040 0.000 0.850 175 Q CB -0.024 28.689 28.738 -0.041 0.000 0.901 175 Q HN 0.313 nan 8.270 nan 0.000 0.422 176 K N -0.176 120.183 120.400 -0.070 0.000 2.103 176 K HA -0.155 4.167 4.320 0.003 0.000 0.207 176 K C 1.979 178.541 176.600 -0.064 0.000 1.048 176 K CA 1.261 57.499 56.287 -0.081 0.000 0.930 176 K CB 0.022 32.476 32.500 -0.076 0.000 0.716 176 K HN 0.183 nan 8.250 nan 0.000 0.444 177 E N 0.677 120.849 120.200 -0.046 0.000 2.158 177 E HA -0.068 4.284 4.350 0.003 0.000 0.191 177 E C 1.982 178.557 176.600 -0.042 0.000 0.982 177 E CA 0.737 57.114 56.400 -0.038 0.000 0.823 177 E CB 0.055 29.738 29.700 -0.028 0.000 0.766 177 E HN 0.347 nan 8.360 nan 0.000 0.468 178 I N 0.839 121.385 120.570 -0.039 0.000 2.202 178 I HA -0.234 3.938 4.170 0.003 0.000 0.242 178 I C 2.531 178.617 176.117 -0.052 0.000 1.091 178 I CA 0.991 62.271 61.300 -0.033 0.000 1.368 178 I CB -0.418 37.572 38.000 -0.018 0.000 1.058 178 I HN -0.017 nan 8.210 nan 0.000 0.410 179 A N 1.000 123.779 122.820 -0.068 0.000 1.865 179 A HA -0.268 4.054 4.320 0.003 0.000 0.217 179 A C 2.457 179.943 177.584 -0.163 0.000 1.191 179 A CA 1.944 53.923 52.037 -0.097 0.000 0.623 179 A CB -0.780 18.159 19.000 -0.102 0.000 0.826 179 A HN 0.332 nan 8.150 nan 0.000 0.444 180 R N -0.196 120.206 120.500 -0.162 0.000 2.113 180 R HA -0.224 4.118 4.340 0.003 0.000 0.244 180 R C 2.142 178.325 176.300 -0.196 0.000 1.142 180 R CA 2.237 58.203 56.100 -0.224 0.000 0.953 180 R CB -0.262 29.990 30.300 -0.081 0.000 0.860 180 R HN 0.533 nan 8.270 nan 0.000 0.438 181 K N -0.667 119.675 120.400 -0.096 0.000 2.097 181 K HA -0.048 4.274 4.320 0.003 0.000 0.205 181 K C 1.983 178.543 176.600 -0.066 0.000 1.050 181 K CA 1.314 57.569 56.287 -0.054 0.000 0.938 181 K CB -0.020 32.463 32.500 -0.029 0.000 0.718 181 K HN 0.258 nan 8.250 nan 0.000 0.442 182 A N 0.481 123.250 122.820 -0.084 0.000 1.898 182 A HA -0.050 4.272 4.320 0.003 0.000 0.214 182 A C 2.263 179.787 177.584 -0.100 0.000 1.183 182 A CA 0.978 52.968 52.037 -0.078 0.000 0.622 182 A CB -0.407 18.559 19.000 -0.056 0.000 0.824 182 A HN 0.034 nan 8.150 nan 0.000 0.444 183 V N -0.052 119.763 119.914 -0.165 0.000 2.221 183 V HA -0.249 3.873 4.120 0.003 0.000 0.242 183 V C 2.257 178.282 176.094 -0.114 0.000 1.041 183 V CA 2.322 64.510 62.300 -0.188 0.000 0.995 183 V CB -1.262 30.382 31.823 -0.299 0.000 0.635 183 V HN 0.774 nan 8.190 nan 0.000 0.448 184 H N -0.328 118.733 119.070 -0.015 0.000 2.512 184 H HA 0.143 4.700 4.556 0.002 0.000 0.279 184 H C 2.206 177.523 175.328 -0.017 0.000 0.999 184 H CA 0.593 56.633 56.048 -0.014 0.000 1.283 184 H CB -0.177 29.578 29.762 -0.012 0.000 1.421 184 H HN 0.475 nan 8.280 nan 0.000 0.554 185 G N 1.074 109.900 108.800 0.045 0.000 2.496 185 G HA2 -0.135 3.827 3.960 0.003 0.000 0.214 185 G HA3 -0.135 3.827 3.960 0.003 0.000 0.214 185 G C 1.401 176.300 174.900 -0.002 0.000 1.234 185 G CA 0.400 45.511 45.100 0.019 0.000 0.807 185 G HN 0.222 nan 8.290 nan 0.000 0.543 186 L N 0.473 121.677 121.223 -0.032 0.000 2.446 186 L HA 0.248 4.590 4.340 0.003 0.000 0.219 186 L C 1.974 178.813 176.870 -0.052 0.000 1.116 186 L CA 0.532 55.337 54.840 -0.057 0.000 0.844 186 L CB -0.194 41.804 42.059 -0.102 0.000 0.970 186 L HN 0.478 nan 8.230 nan 0.000 0.457 187 G N 0.640 109.423 108.800 -0.028 0.000 2.160 187 G HA2 -0.275 3.687 3.960 0.003 0.000 0.244 187 G HA3 -0.275 3.687 3.960 0.003 0.000 0.244 187 G C 0.229 175.110 174.900 -0.031 0.000 1.022 187 G CA -0.006 45.086 45.100 -0.014 0.000 0.741 187 G HN 0.198 nan 8.290 nan 0.000 0.508 188 M N -0.601 118.968 119.600 -0.051 0.000 2.227 188 M HA 0.425 4.907 4.480 0.003 0.000 0.316 188 M C 0.870 177.160 176.300 -0.016 0.000 1.144 188 M CA 0.236 55.510 55.300 -0.043 0.000 1.121 188 M CB 0.779 33.343 32.600 -0.061 0.000 1.440 188 M HN 0.102 nan 8.290 nan 0.000 0.473 189 K N 1.033 121.437 120.400 0.006 0.000 2.166 189 K HA 0.655 4.978 4.320 0.003 0.000 0.245 189 K C -1.433 175.187 176.600 0.033 0.000 0.967 189 K CA -0.805 55.493 56.287 0.017 0.000 0.863 189 K CB 1.761 34.272 32.500 0.017 0.000 1.107 189 K HN 0.364 nan 8.250 nan 0.000 0.436 190 L N 2.545 123.793 121.223 0.042 0.000 2.372 190 L HA 0.398 4.740 4.340 0.003 0.000 0.274 190 L C -1.114 175.822 176.870 0.111 0.000 0.988 190 L CA -0.699 54.181 54.840 0.068 0.000 0.833 190 L CB 1.682 43.766 42.059 0.042 0.000 1.236 190 L HN 0.466 nan 8.230 nan 0.000 0.410 191 V N 3.051 123.040 119.914 0.125 0.000 2.667 191 V HA 0.772 4.894 4.120 0.003 0.000 0.308 191 V C -1.004 175.234 176.094 0.240 0.000 1.048 191 V CA -0.483 61.905 62.300 0.147 0.000 0.928 191 V CB 1.442 33.308 31.823 0.071 0.000 1.004 191 V HN 0.864 nan 8.190 nan 0.000 0.444 192 Y N 2.507 122.851 120.300 0.074 0.000 2.615 192 Y HA 0.842 5.395 4.550 0.004 0.000 0.341 192 Y C -1.694 174.314 175.900 0.181 0.000 1.089 192 Y CA -1.623 56.539 58.100 0.103 0.000 1.049 192 Y CB 2.049 40.545 38.460 0.061 0.000 1.296 192 Y HN 0.875 nan 8.280 nan 0.000 0.470 193 Y N 2.639 122.998 120.300 0.099 0.000 2.315 193 Y HA 0.630 5.182 4.550 0.003 0.000 0.324 193 Y C -2.199 173.770 175.900 0.115 0.000 1.062 193 Y CA -1.509 56.588 58.100 -0.005 0.000 1.159 193 Y CB 1.458 39.925 38.460 0.012 0.000 1.145 193 Y HN 0.891 nan 8.280 nan 0.000 0.442 194 D N 3.777 124.122 120.400 -0.092 0.000 2.947 194 D HA 0.236 4.878 4.640 0.003 0.000 0.224 194 D C 0.701 176.947 176.300 -0.090 0.000 1.230 194 D CA -0.197 53.730 54.000 -0.122 0.000 0.871 194 D CB 2.369 43.274 40.800 0.175 0.000 1.671 194 D HN 0.452 nan 8.370 nan 0.000 0.507 195 V N 1.176 121.009 119.914 -0.134 0.000 2.568 195 V HA 0.185 4.307 4.120 0.003 0.000 0.253 195 V C 0.785 176.885 176.094 0.009 0.000 1.072 195 V CA 1.596 63.867 62.300 -0.047 0.000 1.084 195 V CB -1.015 30.776 31.823 -0.054 0.000 0.676 195 V HN 0.558 nan 8.190 nan 0.000 0.469 196 A N 1.375 124.210 122.820 0.026 0.000 2.337 196 A HA 0.850 5.172 4.320 0.003 0.000 0.329 196 A C -2.517 175.137 177.584 0.116 0.000 1.146 196 A CA -2.057 50.012 52.037 0.052 0.000 0.800 196 A CB 0.968 19.986 19.000 0.031 0.000 1.220 196 A HN 0.341 nan 8.150 nan 0.000 0.472 197 P HA 0.424 nan 4.420 nan 0.000 0.272 197 P C -0.410 176.977 177.300 0.145 0.000 1.240 197 P CA -0.002 63.207 63.100 0.182 0.000 0.791 197 P CB 1.035 32.805 31.700 0.117 0.000 0.978 198 A N 1.139 124.058 122.820 0.165 0.000 2.337 198 A HA 0.532 4.854 4.320 0.003 0.000 0.331 198 A C -0.345 177.269 177.584 0.050 0.000 1.137 198 A CA -0.660 51.398 52.037 0.035 0.000 0.807 198 A CB 0.122 19.054 19.000 -0.114 0.000 1.250 198 A HN 0.616 nan 8.150 nan 0.000 0.468 199 D N 1.034 121.447 120.400 0.022 0.000 2.361 199 D HA 0.399 5.041 4.640 0.003 0.000 0.239 199 D C 1.299 177.617 176.300 0.030 0.000 1.200 199 D CA 0.127 54.144 54.000 0.027 0.000 0.915 199 D CB 0.513 41.322 40.800 0.016 0.000 1.170 199 D HN 0.579 nan 8.370 nan 0.000 0.444 200 A N 1.201 124.040 122.820 0.031 0.000 1.873 200 A HA -0.405 3.917 4.320 0.003 0.000 0.219 200 A C 1.877 179.475 177.584 0.024 0.000 1.269 200 A CA 2.554 54.609 52.037 0.030 0.000 0.671 200 A CB -1.390 17.624 19.000 0.024 0.000 0.842 200 A HN 0.838 nan 8.150 nan 0.000 0.460 201 E N -1.279 118.931 120.200 0.017 0.000 2.164 201 E HA -0.244 4.108 4.350 0.003 0.000 0.206 201 E C 2.015 178.623 176.600 0.012 0.000 1.032 201 E CA 1.852 58.260 56.400 0.013 0.000 0.832 201 E CB -0.735 28.971 29.700 0.009 0.000 0.742 201 E HN 0.652 nan 8.360 nan 0.000 0.460 202 T N 0.748 115.303 114.554 0.003 0.000 2.698 202 T HA -0.132 4.220 4.350 0.003 0.000 0.260 202 T C 1.771 176.467 174.700 -0.006 0.000 1.044 202 T CA 1.277 63.369 62.100 -0.013 0.000 1.149 202 T CB -0.197 68.642 68.868 -0.048 0.000 0.864 202 T HN 0.205 nan 8.240 nan 0.000 0.419 203 E N 0.446 120.650 120.200 0.007 0.000 2.153 203 E HA -0.156 4.196 4.350 0.003 0.000 0.194 203 E C 2.220 178.850 176.600 0.050 0.000 0.988 203 E CA 0.978 57.401 56.400 0.038 0.000 0.811 203 E CB -0.038 29.717 29.700 0.091 0.000 0.746 203 E HN 0.208 nan 8.360 nan 0.000 0.466 204 K N 0.932 121.358 120.400 0.043 0.000 2.097 204 K HA -0.065 4.257 4.320 0.003 0.000 0.205 204 K C 1.804 178.437 176.600 0.054 0.000 1.050 204 K CA 1.251 57.564 56.287 0.043 0.000 0.938 204 K CB -0.177 32.342 32.500 0.031 0.000 0.718 204 K HN 0.069 nan 8.250 nan 0.000 0.442 205 A N 0.603 123.457 122.820 0.056 0.000 1.873 205 A HA -0.029 4.293 4.320 0.003 0.000 0.215 205 A C 1.933 179.629 177.584 0.187 0.000 1.186 205 A CA 1.471 53.565 52.037 0.095 0.000 0.616 205 A CB -0.543 18.504 19.000 0.079 0.000 0.823 205 A HN 0.315 nan 8.150 nan 0.000 0.442 206 L N -0.718 120.563 121.223 0.097 0.000 2.592 206 L HA 0.218 4.560 4.340 0.003 0.000 0.227 206 L C 1.474 178.374 176.870 0.049 0.000 1.127 206 L CA 0.290 55.150 54.840 0.034 0.000 0.884 206 L CB -0.491 41.535 42.059 -0.057 0.000 1.065 206 L HN 0.541 nan 8.230 nan 0.000 0.457 207 G N 1.467 110.316 108.800 0.082 0.000 2.390 207 G HA2 -0.292 3.670 3.960 0.003 0.000 0.299 207 G HA3 -0.292 3.670 3.960 0.003 0.000 0.299 207 G C 0.410 175.354 174.900 0.074 0.000 1.002 207 G CA 0.336 45.480 45.100 0.072 0.000 0.979 207 G HN 0.529 nan 8.290 nan 0.000 0.513 208 A N -0.255 122.617 122.820 0.086 0.000 2.409 208 A HA 0.632 4.954 4.320 0.003 0.000 0.262 208 A C 0.485 178.208 177.584 0.232 0.000 1.113 208 A CA 0.393 52.524 52.037 0.157 0.000 0.790 208 A CB 0.531 19.587 19.000 0.093 0.000 1.046 208 A HN 0.779 nan 8.150 nan 0.000 0.496 209 E N 2.607 122.951 120.200 0.239 0.000 2.186 209 E HA 0.338 4.690 4.350 0.003 0.000 0.255 209 E C -0.200 176.399 176.600 -0.002 0.000 0.881 209 E CA -0.609 55.864 56.400 0.120 0.000 0.752 209 E CB 0.689 30.427 29.700 0.063 0.000 1.176 209 E HN 0.692 nan 8.360 nan 0.000 0.421 210 R N 3.696 124.081 120.500 -0.191 0.000 2.438 210 R HA 0.302 4.644 4.340 0.003 0.000 0.287 210 R C -0.220 175.901 176.300 -0.297 0.000 1.077 210 R CA -0.343 55.389 56.100 -0.613 0.000 1.034 210 R CB 0.832 30.760 30.300 -0.621 0.000 0.993 210 R HN 0.416 nan 8.270 nan 0.000 0.459 211 V N 0.435 120.192 119.914 -0.262 0.000 3.166 211 V HA 0.442 4.564 4.120 0.003 0.000 0.317 211 V C -0.312 175.698 176.094 -0.139 0.000 1.136 211 V CA -0.575 61.631 62.300 -0.157 0.000 1.035 211 V CB 2.240 33.986 31.823 -0.129 0.000 1.110 211 V HN 0.782 nan 8.190 nan 0.000 0.450 212 D N 0.644 120.950 120.400 -0.157 0.000 2.392 212 D HA 0.198 4.840 4.640 0.003 0.000 0.206 212 D C 0.869 176.992 176.300 -0.295 0.000 1.046 212 D CA 1.226 55.148 54.000 -0.129 0.000 0.865 212 D CB 0.806 41.556 40.800 -0.082 0.000 0.969 212 D HN 0.852 nan 8.370 nan 0.000 0.509 213 S N -1.001 114.414 115.700 -0.475 0.000 2.661 213 S HA 0.414 4.886 4.470 0.003 0.000 0.285 213 S C 0.931 175.038 174.600 -0.822 0.000 1.138 213 S CA -0.750 57.045 58.200 -0.675 0.000 0.855 213 S CB 1.386 64.408 63.200 -0.297 0.000 1.136 213 S HN -0.082 nan 8.310 nan 0.000 0.484 214 L N 0.776 121.625 121.223 -0.624 0.000 2.083 214 L HA -0.060 4.282 4.340 0.003 0.000 0.209 214 L C 2.911 179.743 176.870 -0.062 0.000 1.083 214 L CA 1.799 56.591 54.840 -0.079 0.000 0.752 214 L CB -0.502 41.731 42.059 0.289 0.000 0.899 214 L HN 0.899 nan 8.230 nan 0.000 0.433 215 E N 0.721 120.824 120.200 -0.162 0.000 2.028 215 E HA -0.239 4.113 4.350 0.003 0.000 0.191 215 E C 1.864 178.323 176.600 -0.235 0.000 0.988 215 E CA 1.348 57.620 56.400 -0.214 0.000 0.799 215 E CB 0.056 29.669 29.700 -0.144 0.000 0.755 215 E HN 0.493 nan 8.360 nan 0.000 0.447 216 E N 0.655 120.736 120.200 -0.199 0.000 2.037 216 E HA -0.263 4.089 4.350 0.003 0.000 0.214 216 E C 2.309 178.813 176.600 -0.159 0.000 1.041 216 E CA 1.838 58.136 56.400 -0.170 0.000 0.872 216 E CB -0.402 29.197 29.700 -0.169 0.000 0.785 216 E HN 0.210 nan 8.360 nan 0.000 0.476 217 L N 0.589 121.730 121.223 -0.136 0.000 2.054 217 L HA -0.328 4.014 4.340 0.003 0.000 0.220 217 L C 2.269 179.089 176.870 -0.084 0.000 1.081 217 L CA 2.188 57.008 54.840 -0.033 0.000 0.780 217 L CB -0.393 41.733 42.059 0.113 0.000 0.893 217 L HN 0.238 nan 8.230 nan 0.000 0.438 218 A N -0.290 122.335 122.820 -0.326 0.000 2.024 218 A HA -0.281 4.041 4.320 0.003 0.000 0.220 218 A C 2.367 179.775 177.584 -0.293 0.000 1.164 218 A CA 1.991 53.675 52.037 -0.587 0.000 0.643 218 A CB -0.714 17.476 19.000 -1.351 0.000 0.806 218 A HN 0.680 nan 8.150 nan 0.000 0.451 219 R N -1.133 119.239 120.500 -0.214 0.000 2.210 219 R HA 0.122 4.464 4.340 0.003 0.000 0.203 219 R C 1.483 177.734 176.300 -0.082 0.000 1.010 219 R CA 0.637 56.654 56.100 -0.138 0.000 1.008 219 R CB -0.079 30.146 30.300 -0.126 0.000 0.923 219 R HN 0.360 nan 8.270 nan 0.000 0.469 220 R N 0.276 120.737 120.500 -0.065 0.000 2.393 220 R HA 0.274 4.616 4.340 0.003 0.000 0.244 220 R C -0.422 175.881 176.300 0.004 0.000 0.920 220 R CA -0.068 56.016 56.100 -0.028 0.000 1.076 220 R CB 1.090 31.375 30.300 -0.025 0.000 1.119 220 R HN 0.015 nan 8.270 nan 0.000 0.524 221 S N 0.494 116.197 115.700 0.005 0.000 2.475 221 S HA 0.183 4.655 4.470 0.003 0.000 0.298 221 S C 0.056 174.692 174.600 0.059 0.000 1.119 221 S CA -0.726 57.504 58.200 0.050 0.000 1.085 221 S CB 1.966 65.207 63.200 0.068 0.000 1.028 221 S HN 0.076 nan 8.310 nan 0.000 0.489 222 D N 0.667 121.136 120.400 0.115 0.000 2.277 222 D HA 0.106 4.748 4.640 0.003 0.000 0.209 222 D C 0.193 176.542 176.300 0.081 0.000 0.970 222 D CA 0.642 54.724 54.000 0.136 0.000 0.874 222 D CB 0.490 41.480 40.800 0.316 0.000 0.982 222 D HN 0.403 nan 8.370 nan 0.000 0.504 223 C N 1.170 120.559 119.300 0.149 0.000 2.551 223 C HA 0.435 4.897 4.460 0.003 0.000 0.332 223 C C -0.762 174.307 174.990 0.132 0.000 1.139 223 C CA -0.629 58.460 59.018 0.119 0.000 1.328 223 C CB 0.697 28.591 27.740 0.258 0.000 1.903 223 C HN -0.122 nan 8.230 nan 0.000 0.459 224 V N 5.242 125.227 119.914 0.119 0.000 2.406 224 V HA 0.430 4.552 4.120 0.003 0.000 0.272 224 V C 0.563 176.712 176.094 0.092 0.000 1.043 224 V CA 0.139 62.521 62.300 0.137 0.000 0.915 224 V CB 1.517 33.461 31.823 0.202 0.000 0.988 224 V HN 0.897 nan 8.190 nan 0.000 0.466 225 S N 5.231 120.980 115.700 0.081 0.000 2.423 225 S HA 0.475 4.947 4.470 0.003 0.000 0.317 225 S C -0.491 174.117 174.600 0.014 0.000 1.065 225 S CA -0.564 57.663 58.200 0.045 0.000 1.111 225 S CB 0.686 63.913 63.200 0.045 0.000 0.968 225 S HN 0.484 nan 8.310 nan 0.000 0.474 226 V N 5.237 125.138 119.914 -0.021 0.000 2.406 226 V HA 0.554 4.676 4.120 0.003 0.000 0.272 226 V C 0.518 176.581 176.094 -0.050 0.000 1.043 226 V CA -0.368 61.897 62.300 -0.059 0.000 0.915 226 V CB 1.000 32.760 31.823 -0.105 0.000 0.988 226 V HN 0.886 nan 8.190 nan 0.000 0.466 227 S N 5.071 120.743 115.700 -0.046 0.000 2.488 227 S HA 0.494 4.966 4.470 0.003 0.000 0.151 227 S C -0.854 173.721 174.600 -0.041 0.000 1.401 227 S CA -0.435 57.743 58.200 -0.038 0.000 1.221 227 S CB 0.638 63.823 63.200 -0.025 0.000 1.407 227 S HN 0.885 nan 8.310 nan 0.000 0.406 228 V N 0.712 120.599 119.914 -0.044 0.000 2.914 228 V HA 0.834 4.956 4.120 0.003 0.000 0.314 228 V C -2.786 173.301 176.094 -0.012 0.000 1.084 228 V CA -2.589 59.685 62.300 -0.042 0.000 0.963 228 V CB 0.693 32.476 31.823 -0.067 0.000 1.025 228 V HN 0.447 nan 8.190 nan 0.000 0.432 229 P HA 0.166 nan 4.420 nan 0.000 0.268 229 P C -1.466 175.856 177.300 0.037 0.000 1.208 229 P CA 0.287 63.385 63.100 -0.005 0.000 0.777 229 P CB 0.031 31.707 31.700 -0.040 0.000 0.875 230 Y N 3.554 123.803 120.300 -0.084 0.000 2.342 230 Y HA 0.546 5.098 4.550 0.003 0.000 0.338 230 Y C -0.199 175.657 175.900 -0.073 0.000 0.965 230 Y CA -0.299 57.760 58.100 -0.068 0.000 1.159 230 Y CB 0.451 38.877 38.460 -0.056 0.000 1.157 230 Y HN 0.326 nan 8.280 nan 0.000 0.486 231 M N 3.632 122.847 119.600 -0.641 0.000 3.161 231 M HA 0.398 4.880 4.480 0.003 0.000 0.371 231 M C 0.732 176.753 176.300 -0.464 0.000 1.626 231 M CA -0.964 54.029 55.300 -0.511 0.000 0.878 231 M CB 0.379 32.826 32.600 -0.254 0.000 2.518 231 M HN 0.196 nan 8.290 nan 0.000 0.523 232 K N 1.622 121.866 120.400 -0.260 0.000 1.991 232 K HA 0.119 4.441 4.320 0.003 0.000 0.207 232 K C 2.129 178.674 176.600 -0.093 0.000 1.045 232 K CA 2.259 58.447 56.287 -0.166 0.000 0.937 232 K CB -2.289 30.125 32.500 -0.143 0.000 0.720 232 K HN 0.715 nan 8.250 nan 0.000 0.438 233 L N 1.810 122.982 121.223 -0.084 0.000 2.043 233 L HA -0.106 4.236 4.340 0.003 0.000 0.212 233 L C 2.665 179.523 176.870 -0.021 0.000 1.075 233 L CA 3.432 58.246 54.840 -0.043 0.000 0.752 233 L CB -2.419 39.613 42.059 -0.045 0.000 0.891 233 L HN 0.767 nan 8.230 nan 0.000 0.432 234 T N -4.289 110.240 114.554 -0.041 0.000 3.107 234 T HA 0.100 4.452 4.350 0.003 0.000 0.249 234 T C 0.830 175.579 174.700 0.082 0.000 1.096 234 T CA 0.180 62.282 62.100 0.002 0.000 1.012 234 T CB -0.925 67.943 68.868 -0.001 0.000 0.977 234 T HN 0.750 nan 8.240 nan 0.000 0.527 235 H N 1.999 121.072 119.070 0.006 0.000 2.964 235 H HA 0.012 4.570 4.556 0.004 0.000 0.328 235 H C 0.440 175.868 175.328 0.166 0.000 1.030 235 H CA 0.900 57.023 56.048 0.124 0.000 1.445 235 H CB -0.093 29.676 29.762 0.013 0.000 1.449 235 H HN 0.542 nan 8.280 nan 0.000 0.581 236 H N 2.627 121.397 119.070 -0.499 0.000 2.822 236 H HA -0.236 4.322 4.556 0.003 0.000 0.295 236 H C 1.599 176.848 175.328 -0.131 0.000 1.151 236 H CA 0.281 56.154 56.048 -0.293 0.000 1.151 236 H CB -0.292 29.353 29.762 -0.195 0.000 1.343 236 H HN 0.488 nan 8.280 nan 0.000 0.382 237 L N 0.599 121.803 121.223 -0.032 0.000 2.043 237 L HA -0.103 4.239 4.340 0.003 0.000 0.212 237 L C 1.056 177.814 176.870 -0.188 0.000 1.075 237 L CA 1.808 56.606 54.840 -0.071 0.000 0.752 237 L CB 0.033 42.042 42.059 -0.084 0.000 0.891 237 L HN 0.224 nan 8.230 nan 0.000 0.432 238 I N 1.232 121.619 120.570 -0.305 0.000 2.269 238 I HA 0.202 4.374 4.170 0.003 0.000 0.293 238 I C -0.050 175.865 176.117 -0.337 0.000 1.106 238 I CA 0.031 61.018 61.300 -0.521 0.000 1.248 238 I CB -0.423 37.179 38.000 -0.663 0.000 1.444 238 I HN 0.204 nan 8.210 nan 0.000 0.497 239 D N 3.566 123.843 120.400 -0.205 0.000 2.689 239 D HA 0.137 4.779 4.640 0.003 0.000 0.255 239 D C 1.041 177.390 176.300 0.081 0.000 1.113 239 D CA -0.464 53.511 54.000 -0.042 0.000 1.115 239 D CB 1.802 42.613 40.800 0.018 0.000 1.334 239 D HN 0.513 nan 8.370 nan 0.000 0.621 240 E N 0.094 120.406 120.200 0.186 0.000 2.114 240 E HA -0.279 4.073 4.350 0.003 0.000 0.199 240 E C 1.557 178.257 176.600 0.166 0.000 1.008 240 E CA 1.574 58.116 56.400 0.238 0.000 0.810 240 E CB -0.054 29.733 29.700 0.145 0.000 0.739 240 E HN 0.410 nan 8.360 nan 0.000 0.456 241 A N 0.285 123.164 122.820 0.098 0.000 1.933 241 A HA -0.174 4.148 4.320 0.003 0.000 0.218 241 A C 1.954 179.553 177.584 0.025 0.000 1.175 241 A CA 1.294 53.365 52.037 0.056 0.000 0.628 241 A CB -0.796 18.234 19.000 0.050 0.000 0.814 241 A HN 0.481 nan 8.150 nan 0.000 0.444 242 F N -0.502 119.355 119.950 -0.154 0.000 2.084 242 F HA -0.072 4.456 4.527 0.003 0.000 0.296 242 F C 1.917 177.577 175.800 -0.234 0.000 1.111 242 F CA 1.690 59.533 58.000 -0.263 0.000 1.224 242 F CB -0.376 38.355 39.000 -0.448 0.000 0.991 242 F HN 0.225 nan 8.300 nan 0.000 0.471 243 F N 0.569 120.604 119.950 0.141 0.000 2.202 243 F HA -0.165 4.363 4.527 0.003 0.000 0.301 243 F C 2.549 178.323 175.800 -0.044 0.000 1.082 243 F CA 1.004 59.026 58.000 0.038 0.000 1.313 243 F CB -1.689 37.344 39.000 0.054 0.000 1.024 243 F HN 0.055 nan 8.300 nan 0.000 0.495 244 A N 0.028 122.920 122.820 0.121 0.000 1.940 244 A HA -0.042 4.280 4.320 0.003 0.000 0.219 244 A C 2.284 179.841 177.584 -0.045 0.000 1.176 244 A CA 1.735 53.793 52.037 0.035 0.000 0.631 244 A CB -1.167 17.849 19.000 0.025 0.000 0.814 244 A HN 0.287 nan 8.150 nan 0.000 0.446 245 A N -1.557 121.179 122.820 -0.140 0.000 2.251 245 A HA 0.476 4.798 4.320 0.003 0.000 0.209 245 A C 0.924 178.373 177.584 -0.225 0.000 1.187 245 A CA -0.115 51.801 52.037 -0.202 0.000 0.823 245 A CB -0.341 18.494 19.000 -0.275 0.000 0.846 245 A HN 0.523 nan 8.150 nan 0.000 0.486 246 M N 1.216 120.707 119.600 -0.181 0.000 2.277 246 M HA 0.216 4.698 4.480 0.003 0.000 0.350 246 M C -0.125 176.135 176.300 -0.066 0.000 1.180 246 M CA -0.339 54.877 55.300 -0.140 0.000 1.103 246 M CB 1.195 33.759 32.600 -0.059 0.000 1.577 246 M HN 0.134 nan 8.290 nan 0.000 0.459 247 K N 2.567 122.933 120.400 -0.057 0.000 2.518 247 K HA 0.096 4.418 4.320 0.003 0.000 0.276 247 K C -2.445 174.140 176.600 -0.024 0.000 0.974 247 K CA -1.115 55.150 56.287 -0.037 0.000 0.986 247 K CB -0.513 31.970 32.500 -0.028 0.000 0.901 247 K HN 0.276 nan 8.250 nan 0.000 0.497 248 P HA -0.059 nan 4.420 nan 0.000 0.266 248 P C 0.485 177.772 177.300 -0.023 0.000 1.195 248 P CA 0.556 63.646 63.100 -0.017 0.000 0.768 248 P CB 0.389 32.081 31.700 -0.013 0.000 0.838 249 G N 1.492 110.276 108.800 -0.026 0.000 2.225 249 G HA2 -0.233 3.729 3.960 0.003 0.000 0.267 249 G HA3 -0.233 3.729 3.960 0.003 0.000 0.267 249 G C 0.392 175.244 174.900 -0.080 0.000 1.024 249 G CA 0.459 45.533 45.100 -0.043 0.000 0.784 249 G HN 0.745 nan 8.290 nan 0.000 0.507 250 S N -1.228 114.435 115.700 -0.063 0.000 2.646 250 S HA 0.892 5.364 4.470 0.003 0.000 0.273 250 S C 0.347 174.887 174.600 -0.101 0.000 1.168 250 S CA -0.403 57.748 58.200 -0.082 0.000 1.013 250 S CB 1.566 64.751 63.200 -0.024 0.000 1.098 250 S HN 0.678 nan 8.310 nan 0.000 0.544 251 R N -0.847 119.592 120.500 -0.100 0.000 2.739 251 R HA 0.716 5.058 4.340 0.003 0.000 0.271 251 R C -1.418 174.880 176.300 -0.003 0.000 1.010 251 R CA -0.638 55.394 56.100 -0.112 0.000 0.897 251 R CB 1.777 31.895 30.300 -0.303 0.000 1.236 251 R HN 0.689 nan 8.270 nan 0.000 0.466 252 I N 1.527 122.110 120.570 0.021 0.000 2.775 252 I HA 0.472 4.645 4.170 0.003 0.000 0.295 252 I C -1.493 174.646 176.117 0.036 0.000 1.287 252 I CA -0.972 60.371 61.300 0.072 0.000 1.029 252 I CB 2.322 40.422 38.000 0.167 0.000 1.282 252 I HN 0.535 nan 8.210 nan 0.000 0.426 253 V N 3.459 123.392 119.914 0.031 0.000 2.656 253 V HA 0.676 4.798 4.120 0.003 0.000 0.307 253 V C -1.202 174.881 176.094 -0.018 0.000 1.051 253 V CA -0.541 61.764 62.300 0.008 0.000 0.893 253 V CB 1.779 33.616 31.823 0.024 0.000 0.999 253 V HN 0.773 nan 8.190 nan 0.000 0.426 254 N N 2.677 121.345 118.700 -0.054 0.000 2.443 254 N HA 0.552 5.294 4.740 0.003 0.000 0.269 254 N C 0.451 175.894 175.510 -0.112 0.000 0.985 254 N CA 0.240 53.234 53.050 -0.093 0.000 0.921 254 N CB 2.191 40.598 38.487 -0.132 0.000 1.195 254 N HN 1.038 nan 8.380 nan 0.000 0.492 255 T N -0.124 114.376 114.554 -0.091 0.000 3.084 255 T HA 0.434 4.786 4.350 0.003 0.000 0.270 255 T C 1.025 175.665 174.700 -0.101 0.000 1.008 255 T CA 0.229 62.271 62.100 -0.096 0.000 0.900 255 T CB 0.345 69.189 68.868 -0.040 0.000 1.084 255 T HN 0.289 nan 8.240 nan 0.000 0.538 256 A N 2.086 124.844 122.820 -0.105 0.000 2.109 256 A HA 0.733 5.055 4.320 0.003 0.000 0.220 256 A C 0.922 178.450 177.584 -0.093 0.000 1.613 256 A CA 0.093 52.088 52.037 -0.071 0.000 0.620 256 A CB 0.051 19.017 19.000 -0.057 0.000 1.212 256 A HN 0.428 nan 8.150 nan 0.000 0.508 257 R N -3.360 117.058 120.500 -0.138 0.000 2.740 257 R HA 0.474 4.816 4.340 0.003 0.000 0.273 257 R C 1.022 177.131 176.300 -0.318 0.000 0.998 257 R CA 0.279 56.237 56.100 -0.237 0.000 0.900 257 R CB 1.492 31.620 30.300 -0.286 0.000 1.223 257 R HN 0.438 nan 8.270 nan 0.000 0.466 258 G N 2.266 110.867 108.800 -0.332 0.000 2.631 258 G HA2 -0.231 3.731 3.960 0.003 0.000 0.219 258 G HA3 -0.231 3.731 3.960 0.003 0.000 0.219 258 G C -1.203 173.528 174.900 -0.282 0.000 1.214 258 G CA 1.016 45.950 45.100 -0.276 0.000 0.785 258 G HN 0.534 nan 8.290 nan 0.000 0.596 259 P HA 0.175 nan 4.420 nan 0.000 0.249 259 P C 1.594 178.790 177.300 -0.172 0.000 1.229 259 P CA -0.154 62.791 63.100 -0.259 0.000 0.788 259 P CB 0.319 31.893 31.700 -0.211 0.000 1.072 260 V N -0.517 119.307 119.914 -0.149 0.000 2.828 260 V HA -0.150 3.973 4.120 0.003 0.000 0.260 260 V C 1.245 177.257 176.094 -0.138 0.000 1.101 260 V CA 1.457 63.722 62.300 -0.059 0.000 1.123 260 V CB -0.747 31.049 31.823 -0.045 0.000 0.704 260 V HN 0.139 nan 8.190 nan 0.000 0.493 261 I N -0.437 120.037 120.570 -0.160 0.000 2.466 261 I HA 0.237 4.409 4.170 0.003 0.000 0.289 261 I C 0.217 176.219 176.117 -0.191 0.000 1.026 261 I CA -0.203 61.004 61.300 -0.155 0.000 1.078 261 I CB 1.965 39.920 38.000 -0.076 0.000 1.249 261 I HN -0.048 nan 8.210 nan 0.000 0.429 262 S N 5.162 120.679 115.700 -0.306 0.000 2.481 262 S HA -0.007 4.465 4.470 0.003 0.000 0.282 262 S C 1.115 175.626 174.600 -0.148 0.000 1.243 262 S CA -0.031 57.849 58.200 -0.533 0.000 1.078 262 S CB 0.612 63.371 63.200 -0.735 0.000 0.916 262 S HN 0.755 nan 8.310 nan 0.000 0.495 263 Q N 3.616 123.369 119.800 -0.078 0.000 2.135 263 Q HA -0.195 4.147 4.340 0.003 0.000 0.204 263 Q C 0.739 176.752 176.000 0.022 0.000 0.981 263 Q CA 2.306 58.128 55.803 0.030 0.000 0.856 263 Q CB -0.065 28.767 28.738 0.157 0.000 0.902 263 Q HN 0.792 nan 8.270 nan 0.000 0.425 264 D N -0.140 120.278 120.400 0.031 0.000 2.162 264 D HA -0.029 4.613 4.640 0.003 0.000 0.203 264 D C 1.709 177.995 176.300 -0.024 0.000 0.967 264 D CA 1.207 55.221 54.000 0.022 0.000 0.840 264 D CB -0.242 40.599 40.800 0.068 0.000 0.972 264 D HN 0.422 nan 8.370 nan 0.000 0.482 265 A N 0.721 123.539 122.820 -0.002 0.000 1.933 265 A HA -0.120 4.202 4.320 0.003 0.000 0.218 265 A C 2.100 179.490 177.584 -0.324 0.000 1.175 265 A CA 0.926 52.987 52.037 0.041 0.000 0.628 265 A CB -0.598 18.583 19.000 0.302 0.000 0.814 265 A HN 0.253 nan 8.150 nan 0.000 0.444 266 L N 0.100 121.132 121.223 -0.318 0.000 2.027 266 L HA -0.090 4.252 4.340 0.003 0.000 0.206 266 L C 2.211 178.834 176.870 -0.410 0.000 1.074 266 L CA 1.774 56.252 54.840 -0.602 0.000 0.745 266 L CB -0.532 41.420 42.059 -0.178 0.000 0.898 266 L HN 0.428 nan 8.230 nan 0.000 0.433 267 I N -0.049 120.397 120.570 -0.206 0.000 2.127 267 I HA -0.353 3.819 4.170 0.003 0.000 0.241 267 I C 2.681 178.697 176.117 -0.168 0.000 1.075 267 I CA 1.400 62.613 61.300 -0.145 0.000 1.334 267 I CB -0.922 37.035 38.000 -0.072 0.000 1.040 267 I HN 0.410 nan 8.210 nan 0.000 0.405 268 A N 1.012 123.738 122.820 -0.157 0.000 1.859 268 A HA -0.315 4.007 4.320 0.003 0.000 0.218 268 A C 2.577 180.052 177.584 -0.181 0.000 1.209 268 A CA 2.705 54.663 52.037 -0.133 0.000 0.639 268 A CB -1.301 17.648 19.000 -0.085 0.000 0.835 268 A HN 0.476 nan 8.150 nan 0.000 0.450 269 A N -0.766 121.867 122.820 -0.312 0.000 1.927 269 A HA -0.163 4.159 4.320 0.003 0.000 0.220 269 A C 2.246 179.689 177.584 -0.235 0.000 1.185 269 A CA 1.865 53.710 52.037 -0.319 0.000 0.639 269 A CB -0.734 17.867 19.000 -0.666 0.000 0.820 269 A HN 0.519 nan 8.150 nan 0.000 0.451 270 L N -1.110 119.957 121.223 -0.260 0.000 2.046 270 L HA -0.209 4.133 4.340 0.003 0.000 0.208 270 L C 2.658 179.456 176.870 -0.119 0.000 1.077 270 L CA 1.919 56.662 54.840 -0.162 0.000 0.747 270 L CB -0.306 41.665 42.059 -0.147 0.000 0.896 270 L HN 0.354 nan 8.230 nan 0.000 0.432 271 K N -0.491 119.839 120.400 -0.117 0.000 2.097 271 K HA -0.139 4.183 4.320 0.003 0.000 0.205 271 K C 2.266 178.822 176.600 -0.072 0.000 1.050 271 K CA 1.537 57.771 56.287 -0.089 0.000 0.938 271 K CB -0.128 32.325 32.500 -0.079 0.000 0.718 271 K HN 0.366 nan 8.250 nan 0.000 0.442 272 S N -0.433 115.224 115.700 -0.072 0.000 2.469 272 S HA -0.065 4.407 4.470 0.003 0.000 0.238 272 S C 1.550 176.123 174.600 -0.044 0.000 0.998 272 S CA 1.013 59.182 58.200 -0.051 0.000 0.957 272 S CB -0.315 62.859 63.200 -0.043 0.000 0.764 272 S HN 0.475 nan 8.310 nan 0.000 0.514 273 G N 1.251 110.019 108.800 -0.052 0.000 2.159 273 G HA2 -0.357 3.605 3.960 0.003 0.000 0.256 273 G HA3 -0.357 3.605 3.960 0.003 0.000 0.256 273 G C 0.746 175.627 174.900 -0.032 0.000 0.977 273 G CA 0.705 45.783 45.100 -0.037 0.000 0.652 273 G HN 0.644 nan 8.290 nan 0.000 0.531 274 K N 0.084 120.461 120.400 -0.037 0.000 2.057 274 K HA 0.146 4.468 4.320 0.003 0.000 0.207 274 K C 1.188 177.777 176.600 -0.019 0.000 1.049 274 K CA 1.066 57.340 56.287 -0.021 0.000 0.931 274 K CB -0.196 32.299 32.500 -0.007 0.000 0.714 274 K HN 0.494 nan 8.250 nan 0.000 0.440 275 L N 1.648 122.844 121.223 -0.044 0.000 2.289 275 L HA 0.208 4.550 4.340 0.003 0.000 0.285 275 L C 0.975 177.820 176.870 -0.041 0.000 1.049 275 L CA -0.600 54.214 54.840 -0.043 0.000 0.804 275 L CB 1.341 43.356 42.059 -0.074 0.000 1.195 275 L HN 0.107 nan 8.230 nan 0.000 0.428 276 L N 2.588 123.780 121.223 -0.052 0.000 2.044 276 L HA 0.050 4.392 4.340 0.003 0.000 0.205 276 L C 0.805 177.664 176.870 -0.018 0.000 1.075 276 L CA 1.292 56.107 54.840 -0.041 0.000 0.747 276 L CB 0.144 42.130 42.059 -0.122 0.000 0.903 276 L HN 0.792 nan 8.230 nan 0.000 0.435 277 S N -2.187 113.469 115.700 -0.073 0.000 2.615 277 S HA 0.876 5.348 4.470 0.003 0.000 0.269 277 S C -0.823 173.742 174.600 -0.058 0.000 1.161 277 S CA -0.413 57.752 58.200 -0.059 0.000 0.817 277 S CB 1.346 64.461 63.200 -0.141 0.000 1.131 277 S HN 0.590 nan 8.310 nan 0.000 0.467 278 A N -0.336 122.463 122.820 -0.035 0.000 2.601 278 A HA 0.929 5.251 4.320 0.003 0.000 0.291 278 A C -0.438 177.140 177.584 -0.010 0.000 1.075 278 A CA -0.410 51.614 52.037 -0.022 0.000 0.671 278 A CB 1.061 20.054 19.000 -0.010 0.000 1.277 278 A HN 2.001 nan 8.150 nan 0.000 0.417 279 G N 0.405 109.201 108.800 -0.007 0.000 2.683 279 G HA2 0.590 4.552 3.960 0.003 0.000 0.299 279 G HA3 0.590 4.552 3.960 0.003 0.000 0.299 279 G C -1.297 173.587 174.900 -0.026 0.000 1.432 279 G CA -0.331 44.772 45.100 0.005 0.000 0.978 279 G HN 0.619 nan 8.290 nan 0.000 0.513 280 L N 2.418 123.611 121.223 -0.051 0.000 2.349 280 L HA 0.328 4.670 4.340 0.003 0.000 0.278 280 L C 0.225 176.969 176.870 -0.210 0.000 0.996 280 L CA -0.642 54.081 54.840 -0.195 0.000 0.825 280 L CB 2.336 44.209 42.059 -0.311 0.000 1.243 280 L HN 0.665 nan 8.230 nan 0.000 0.412 281 D N 1.613 121.883 120.400 -0.217 0.000 2.277 281 D HA 0.005 4.647 4.640 0.003 0.000 0.209 281 D C 0.297 176.429 176.300 -0.280 0.000 0.970 281 D CA 0.578 54.490 54.000 -0.145 0.000 0.874 281 D CB 0.749 41.489 40.800 -0.100 0.000 0.982 281 D HN 0.237 nan 8.370 nan 0.000 0.504 282 V N -0.657 118.959 119.914 -0.496 0.000 2.581 282 V HA 0.706 4.828 4.120 0.003 0.000 0.303 282 V C -1.168 174.587 176.094 -0.565 0.000 1.041 282 V CA -0.866 61.159 62.300 -0.458 0.000 0.907 282 V CB 1.599 33.138 31.823 -0.473 0.000 0.994 282 V HN 0.037 nan 8.190 nan 0.000 0.442 283 H N 0.849 119.857 119.070 -0.104 0.000 2.679 283 H HA 0.465 5.023 4.556 0.003 0.000 0.360 283 H C 0.621 175.889 175.328 -0.099 0.000 1.105 283 H CA -0.288 55.727 56.048 -0.055 0.000 1.196 283 H CB 2.017 31.789 29.762 0.017 0.000 1.636 283 H HN 0.839 nan 8.280 nan 0.000 0.531 284 E N 1.913 122.087 120.200 -0.044 0.000 2.086 284 E HA -0.222 4.130 4.350 0.003 0.000 0.205 284 E C 0.073 176.433 176.600 -0.400 0.000 1.027 284 E CA 1.784 58.004 56.400 -0.300 0.000 0.830 284 E CB 0.039 29.468 29.700 -0.453 0.000 0.751 284 E HN 0.550 nan 8.360 nan 0.000 0.456 285 F N 0.824 120.820 119.950 0.077 0.000 2.668 285 F HA 0.209 4.738 4.527 0.003 0.000 0.297 285 F C 0.402 176.233 175.800 0.052 0.000 1.124 285 F CA -0.346 57.690 58.000 0.061 0.000 1.353 285 F CB 0.141 39.171 39.000 0.051 0.000 0.992 285 F HN -0.107 nan 8.300 nan 0.000 0.524 286 E N 3.325 123.619 120.200 0.156 0.000 2.900 286 E HA -0.130 4.223 4.350 0.003 0.000 0.259 286 E C -1.187 175.480 176.600 0.113 0.000 0.918 286 E CA -0.564 55.913 56.400 0.129 0.000 0.960 286 E CB 0.601 30.388 29.700 0.144 0.000 0.908 286 E HN 0.133 nan 8.360 nan 0.000 0.511 287 P HA -0.015 nan 4.420 nan 0.000 0.253 287 P C -0.448 176.861 177.300 0.015 0.000 1.260 287 P CA 0.168 63.300 63.100 0.053 0.000 0.800 287 P CB 0.370 32.098 31.700 0.047 0.000 1.162 288 Q N 1.239 121.075 119.800 0.059 0.000 2.314 288 Q HA 0.249 4.591 4.340 0.003 0.000 0.257 288 Q C -0.689 175.324 176.000 0.021 0.000 0.975 288 Q CA -0.296 55.528 55.803 0.035 0.000 0.933 288 Q CB 0.506 29.280 28.738 0.059 0.000 1.195 288 Q HN -0.141 nan 8.270 nan 0.000 0.426 289 V N 3.869 123.722 119.914 -0.101 0.000 2.583 289 V HA 0.172 4.294 4.120 0.003 0.000 0.287 289 V C 0.315 176.414 176.094 0.009 0.000 1.051 289 V CA -0.419 61.785 62.300 -0.159 0.000 1.010 289 V CB 1.402 33.024 31.823 -0.336 0.000 0.988 289 V HN 0.939 nan 8.190 nan 0.000 0.478 290 S N 4.034 119.796 115.700 0.103 0.000 2.673 290 S HA -0.034 4.439 4.470 0.003 0.000 0.308 290 S C 1.155 175.773 174.600 0.030 0.000 1.246 290 S CA 0.112 58.360 58.200 0.079 0.000 1.077 290 S CB 0.009 63.273 63.200 0.107 0.000 0.814 290 S HN 0.753 nan 8.310 nan 0.000 0.503 291 K N 3.406 123.807 120.400 0.002 0.000 2.288 291 K HA -0.012 4.311 4.320 0.003 0.000 0.201 291 K C 1.913 178.507 176.600 -0.010 0.000 1.048 291 K CA 0.849 57.130 56.287 -0.009 0.000 0.956 291 K CB 0.079 32.566 32.500 -0.022 0.000 0.746 291 K HN 0.623 nan 8.250 nan 0.000 0.461 292 E N 1.198 121.392 120.200 -0.010 0.000 2.016 292 E HA -0.103 4.249 4.350 0.003 0.000 0.190 292 E C 2.122 178.712 176.600 -0.017 0.000 0.985 292 E CA 0.764 57.153 56.400 -0.019 0.000 0.802 292 E CB -0.213 29.474 29.700 -0.022 0.000 0.762 292 E HN 0.234 nan 8.360 nan 0.000 0.448 293 L N 0.921 122.144 121.223 -0.000 0.000 2.064 293 L HA -0.260 4.082 4.340 0.003 0.000 0.216 293 L C 2.608 179.482 176.870 0.006 0.000 1.077 293 L CA 1.208 56.052 54.840 0.006 0.000 0.766 293 L CB -0.587 41.499 42.059 0.045 0.000 0.890 293 L HN 0.154 nan 8.230 nan 0.000 0.435 294 I N -0.540 120.037 120.570 0.012 0.000 2.226 294 I HA -0.259 3.913 4.170 0.003 0.000 0.245 294 I C 2.353 178.467 176.117 -0.005 0.000 1.100 294 I CA 1.117 62.424 61.300 0.011 0.000 1.374 294 I CB -0.154 37.852 38.000 0.009 0.000 1.057 294 I HN 0.201 nan 8.210 nan 0.000 0.413 295 E N 0.317 120.505 120.200 -0.020 0.000 2.268 295 E HA -0.004 4.348 4.350 0.003 0.000 0.195 295 E C 0.604 177.165 176.600 -0.065 0.000 0.995 295 E CA 0.523 56.903 56.400 -0.034 0.000 0.836 295 E CB -0.116 29.563 29.700 -0.034 0.000 0.763 295 E HN 0.369 nan 8.360 nan 0.000 0.491 296 M N 0.828 120.381 119.600 -0.078 0.000 2.217 296 M HA 0.052 4.534 4.480 0.003 0.000 0.352 296 M C 1.155 177.352 176.300 -0.173 0.000 1.376 296 M CA 0.225 55.444 55.300 -0.135 0.000 1.107 296 M CB 0.733 33.264 32.600 -0.115 0.000 1.723 296 M HN -0.147 nan 8.290 nan 0.000 0.461 297 K N 1.315 121.515 120.400 -0.334 0.000 2.074 297 K HA -0.186 4.136 4.320 0.003 0.000 0.209 297 K C 0.775 177.219 176.600 -0.261 0.000 1.048 297 K CA 1.631 57.614 56.287 -0.508 0.000 0.926 297 K CB -0.159 31.665 32.500 -1.127 0.000 0.713 297 K HN 0.699 nan 8.250 nan 0.000 0.444 298 H N -0.508 118.418 119.070 -0.239 0.000 2.537 298 H HA 0.178 4.736 4.556 0.004 0.000 0.295 298 H C -0.872 174.401 175.328 -0.091 0.000 1.054 298 H CA -0.813 55.140 56.048 -0.158 0.000 1.156 298 H CB 0.509 30.174 29.762 -0.161 0.000 1.468 298 H HN -0.135 nan 8.280 nan 0.000 0.551 299 V N 1.634 121.570 119.914 0.038 0.000 2.409 299 V HA 0.146 4.268 4.120 0.003 0.000 0.291 299 V C 0.360 176.481 176.094 0.046 0.000 1.020 299 V CA -0.743 61.572 62.300 0.026 0.000 0.848 299 V CB 1.715 33.544 31.823 0.010 0.000 0.990 299 V HN 0.216 nan 8.190 nan 0.000 0.430 300 T N 7.035 121.618 114.554 0.047 0.000 2.806 300 T HA 0.693 5.045 4.350 0.003 0.000 0.290 300 T C -0.357 174.403 174.700 0.100 0.000 0.966 300 T CA -0.138 62.008 62.100 0.076 0.000 1.060 300 T CB 0.500 69.404 68.868 0.061 0.000 0.927 300 T HN 0.391 nan 8.240 nan 0.000 0.485 301 L N 3.732 125.036 121.223 0.135 0.000 2.409 301 L HA 0.622 4.964 4.340 0.003 0.000 0.272 301 L C 0.404 177.390 176.870 0.193 0.000 0.980 301 L CA -0.912 54.043 54.840 0.192 0.000 0.826 301 L CB 2.133 44.329 42.059 0.228 0.000 1.268 301 L HN 0.709 nan 8.230 nan 0.000 0.407 302 T N -2.819 111.862 114.554 0.212 0.000 2.916 302 T HA 0.379 4.731 4.350 0.003 0.000 0.292 302 T C 0.322 175.159 174.700 0.228 0.000 1.055 302 T CA -0.667 61.535 62.100 0.169 0.000 1.009 302 T CB 1.737 70.666 68.868 0.102 0.000 1.118 302 T HN 0.551 nan 8.240 nan 0.000 0.497 303 T N 0.394 115.039 114.554 0.151 0.000 4.309 303 T HA 0.131 4.483 4.350 0.003 0.000 0.242 303 T C 0.589 175.424 174.700 0.225 0.000 1.142 303 T CA -0.242 61.952 62.100 0.156 0.000 1.042 303 T CB -1.203 67.717 68.868 0.087 0.000 1.366 303 T HN 0.953 nan 8.240 nan 0.000 0.942 304 H N 1.506 120.656 119.070 0.134 0.000 2.655 304 H HA -0.174 4.384 4.556 0.003 0.000 0.313 304 H C 0.543 175.908 175.328 0.062 0.000 1.141 304 H CA 0.840 56.945 56.048 0.094 0.000 1.138 304 H CB -1.518 28.305 29.762 0.101 0.000 1.446 304 H HN 0.951 nan 8.280 nan 0.000 0.415 305 I N -2.998 117.693 120.570 0.202 0.000 3.806 305 I HA 0.268 4.441 4.170 0.003 0.000 0.321 305 I C 1.989 178.150 176.117 0.073 0.000 1.315 305 I CA 0.319 61.684 61.300 0.108 0.000 1.148 305 I CB -0.125 37.893 38.000 0.029 0.000 1.028 305 I HN 0.221 nan 8.210 nan 0.000 0.415 306 G N 2.349 111.230 108.800 0.136 0.000 2.672 306 G HA2 -0.301 3.661 3.960 0.003 0.000 0.218 306 G HA3 -0.301 3.661 3.960 0.003 0.000 0.218 306 G C 1.394 176.305 174.900 0.019 0.000 1.238 306 G CA 1.097 46.240 45.100 0.073 0.000 0.791 306 G HN 0.553 nan 8.290 nan 0.000 0.606 307 G N -0.905 107.922 108.800 0.045 0.000 2.985 307 G HA2 0.280 4.242 3.960 0.003 0.000 0.209 307 G HA3 0.280 4.242 3.960 0.003 0.000 0.209 307 G C 0.368 175.172 174.900 -0.160 0.000 1.165 307 G CA 0.156 45.230 45.100 -0.043 0.000 0.776 307 G HN 0.359 nan 8.290 nan 0.000 0.541 308 V N 1.747 121.613 119.914 -0.081 0.000 2.302 308 V HA 0.553 4.675 4.120 0.003 0.000 0.244 308 V C 0.452 176.402 176.094 -0.241 0.000 1.160 308 V CA 0.068 62.316 62.300 -0.086 0.000 1.127 308 V CB -0.574 31.294 31.823 0.074 0.000 1.253 308 V HN 0.423 nan 8.190 nan 0.000 0.496 309 A N 3.756 126.234 122.820 -0.569 0.000 2.515 309 A HA 0.740 5.062 4.320 0.003 0.000 0.298 309 A C 0.596 177.685 177.584 -0.825 0.000 1.059 309 A CA -0.670 51.066 52.037 -0.502 0.000 0.698 309 A CB 1.188 19.965 19.000 -0.371 0.000 1.289 309 A HN 0.464 nan 8.150 nan 0.000 0.404 310 I N 0.410 120.699 120.570 -0.468 0.000 2.194 310 I HA -0.279 3.893 4.170 0.003 0.000 0.246 310 I C 2.144 177.893 176.117 -0.613 0.000 1.093 310 I CA 1.815 62.875 61.300 -0.400 0.000 1.355 310 I CB -0.086 37.788 38.000 -0.209 0.000 1.046 310 I HN 0.881 nan 8.210 nan 0.000 0.413 311 E N 0.255 120.112 120.200 -0.572 0.000 2.160 311 E HA -0.175 4.177 4.350 0.003 0.000 0.195 311 E C 2.116 178.439 176.600 -0.461 0.000 0.991 311 E CA 1.662 57.766 56.400 -0.495 0.000 0.810 311 E CB -0.335 29.157 29.700 -0.346 0.000 0.742 311 E HN 0.429 nan 8.360 nan 0.000 0.466 312 T N 0.417 114.568 114.554 -0.672 0.000 2.708 312 T HA -0.136 4.216 4.350 0.003 0.000 0.266 312 T C 1.282 175.460 174.700 -0.869 0.000 1.037 312 T CA 1.296 62.936 62.100 -0.767 0.000 1.146 312 T CB -0.354 67.968 68.868 -0.911 0.000 0.865 312 T HN 0.121 nan 8.240 nan 0.000 0.435 313 F N 0.883 120.470 119.950 -0.605 0.000 2.325 313 F HA 0.058 4.588 4.527 0.005 0.000 0.299 313 F C 2.365 178.036 175.800 -0.214 0.000 1.090 313 F CA 0.095 57.807 58.000 -0.479 0.000 1.392 313 F CB -1.247 37.583 39.000 -0.284 0.000 1.053 313 F HN 0.385 nan 8.300 nan 0.000 0.521 314 H N -0.423 118.488 119.070 -0.264 0.000 2.352 314 H HA -0.194 4.365 4.556 0.005 0.000 0.299 314 H C 1.986 177.284 175.328 -0.051 0.000 1.097 314 H CA 1.577 57.545 56.048 -0.134 0.000 1.311 314 H CB 0.043 29.720 29.762 -0.141 0.000 1.377 314 H HN 0.252 nan 8.280 nan 0.000 0.504 315 E N 0.531 120.736 120.200 0.010 0.000 2.216 315 E HA -0.097 4.255 4.350 0.003 0.000 0.192 315 E C 1.739 178.426 176.600 0.145 0.000 0.988 315 E CA 0.358 56.776 56.400 0.030 0.000 0.834 315 E CB -0.100 29.583 29.700 -0.027 0.000 0.772 315 E HN 0.182 nan 8.360 nan 0.000 0.479 316 F N 1.819 121.812 119.950 0.072 0.000 2.065 316 F HA -0.173 4.358 4.527 0.005 0.000 0.298 316 F C 2.073 177.886 175.800 0.021 0.000 1.112 316 F CA 1.658 59.695 58.000 0.063 0.000 1.212 316 F CB -1.043 38.025 39.000 0.114 0.000 0.975 316 F HN 0.181 nan 8.300 nan 0.000 0.476 317 E N -0.316 120.021 120.200 0.229 0.000 2.085 317 E HA -0.246 4.106 4.350 0.003 0.000 0.194 317 E C 2.352 178.986 176.600 0.056 0.000 0.994 317 E CA 1.146 57.591 56.400 0.075 0.000 0.801 317 E CB -0.367 29.354 29.700 0.035 0.000 0.743 317 E HN 0.332 nan 8.360 nan 0.000 0.453 318 R N 0.944 121.494 120.500 0.083 0.000 2.080 318 R HA -0.172 4.170 4.340 0.003 0.000 0.236 318 R C 2.466 178.813 176.300 0.078 0.000 1.137 318 R CA 1.345 57.493 56.100 0.080 0.000 0.943 318 R CB -0.250 30.097 30.300 0.079 0.000 0.846 318 R HN 0.133 nan 8.270 nan 0.000 0.431 319 L N -0.125 121.149 121.223 0.084 0.000 2.027 319 L HA -0.174 4.168 4.340 0.003 0.000 0.206 319 L C 2.789 179.680 176.870 0.035 0.000 1.074 319 L CA 1.925 56.804 54.840 0.066 0.000 0.745 319 L CB -0.931 41.172 42.059 0.073 0.000 0.898 319 L HN 0.457 nan 8.230 nan 0.000 0.433 320 T N -2.181 112.381 114.554 0.012 0.000 2.652 320 T HA -0.283 4.069 4.350 0.003 0.000 0.267 320 T C 1.842 176.512 174.700 -0.049 0.000 1.039 320 T CA 1.570 63.646 62.100 -0.041 0.000 1.153 320 T CB -0.475 68.350 68.868 -0.070 0.000 0.863 320 T HN 0.175 nan 8.240 nan 0.000 0.428 321 M N 0.982 120.529 119.600 -0.089 0.000 2.159 321 M HA -0.066 4.416 4.480 0.003 0.000 0.263 321 M C 2.556 178.986 176.300 0.217 0.000 1.063 321 M CA 1.806 57.043 55.300 -0.105 0.000 1.110 321 M CB -0.679 31.854 32.600 -0.112 0.000 1.374 321 M HN 0.358 nan 8.290 nan 0.000 0.411 322 T N -0.346 114.305 114.554 0.163 0.000 2.942 322 T HA -0.031 4.321 4.350 0.003 0.000 0.265 322 T C 1.367 176.179 174.700 0.188 0.000 1.062 322 T CA 1.052 63.267 62.100 0.191 0.000 1.139 322 T CB -0.399 68.549 68.868 0.135 0.000 0.883 322 T HN 0.462 nan 8.240 nan 0.000 0.468 323 N N 0.743 119.525 118.700 0.136 0.000 2.120 323 N HA 0.029 4.771 4.740 0.003 0.000 0.188 323 N C 1.683 177.301 175.510 0.179 0.000 1.024 323 N CA 0.930 54.047 53.050 0.112 0.000 0.852 323 N CB -0.140 38.354 38.487 0.011 0.000 1.003 323 N HN 0.318 nan 8.380 nan 0.000 0.424 324 I N 0.156 120.854 120.570 0.213 0.000 2.406 324 I HA -0.174 3.998 4.170 0.003 0.000 0.249 324 I C 1.994 178.337 176.117 0.376 0.000 1.122 324 I CA 0.723 62.169 61.300 0.242 0.000 1.431 324 I CB -0.229 37.875 38.000 0.173 0.000 1.087 324 I HN 0.185 nan 8.210 nan 0.000 0.424 325 D N 1.521 122.202 120.400 0.468 0.000 2.117 325 D HA -0.175 4.467 4.640 0.003 0.000 0.197 325 D C 2.299 178.777 176.300 0.296 0.000 0.987 325 D CA 1.492 55.766 54.000 0.458 0.000 0.829 325 D CB 0.119 41.159 40.800 0.401 0.000 0.961 325 D HN 0.233 nan 8.370 nan 0.000 0.460 326 R N -0.810 119.843 120.500 0.256 0.000 2.070 326 R HA -0.115 4.227 4.340 0.003 0.000 0.233 326 R C 2.454 178.876 176.300 0.202 0.000 1.137 326 R CA 1.174 57.391 56.100 0.195 0.000 0.945 326 R CB -0.624 29.786 30.300 0.183 0.000 0.845 326 R HN 0.181 nan 8.270 nan 0.000 0.430 327 F N 0.648 120.669 119.950 0.119 0.000 2.269 327 F HA -0.094 4.435 4.527 0.003 0.000 0.301 327 F C 1.666 177.533 175.800 0.112 0.000 1.082 327 F CA 1.344 59.406 58.000 0.105 0.000 1.360 327 F CB 0.263 39.321 39.000 0.097 0.000 1.041 327 F HN -0.045 nan 8.300 nan 0.000 0.512 328 L N -1.649 119.739 121.223 0.276 0.000 2.577 328 L HA 0.101 4.443 4.340 0.003 0.000 0.225 328 L C 1.536 178.494 176.870 0.146 0.000 1.053 328 L CA 0.307 55.283 54.840 0.227 0.000 0.866 328 L CB 0.156 42.435 42.059 0.366 0.000 1.132 328 L HN 0.057 nan 8.230 nan 0.000 0.486 329 L N -1.257 120.052 121.223 0.144 0.000 2.642 329 L HA 0.130 4.472 4.340 0.003 0.000 0.233 329 L C 1.379 178.260 176.870 0.019 0.000 1.077 329 L CA 0.288 55.153 54.840 0.041 0.000 0.879 329 L CB 0.388 42.424 42.059 -0.038 0.000 1.151 329 L HN 0.197 nan 8.230 nan 0.000 0.495 330 Q N -0.170 119.656 119.800 0.042 0.000 2.194 330 Q HA 0.240 4.582 4.340 0.003 0.000 0.214 330 Q C 1.263 177.266 176.000 0.006 0.000 0.838 330 Q CA 0.419 56.238 55.803 0.026 0.000 0.972 330 Q CB 1.195 29.964 28.738 0.052 0.000 1.131 330 Q HN 0.418 nan 8.270 nan 0.000 0.498 331 G N 1.826 110.613 108.800 -0.022 0.000 2.186 331 G HA2 -0.336 3.626 3.960 0.003 0.000 0.266 331 G HA3 -0.336 3.626 3.960 0.003 0.000 0.266 331 G C 0.025 174.890 174.900 -0.058 0.000 0.982 331 G CA 0.717 45.782 45.100 -0.058 0.000 0.670 331 G HN 0.234 nan 8.290 nan 0.000 0.533 332 K N 0.942 121.331 120.400 -0.018 0.000 2.118 332 K HA 0.555 4.877 4.320 0.003 0.000 0.254 332 K C -2.217 174.423 176.600 0.068 0.000 0.961 332 K CA -1.945 54.357 56.287 0.024 0.000 0.876 332 K CB 2.118 34.652 32.500 0.056 0.000 1.077 332 K HN 0.067 nan 8.250 nan 0.000 0.440 333 P HA 0.150 nan 4.420 nan 0.000 0.279 333 P C -0.367 177.083 177.300 0.251 0.000 1.276 333 P CA -0.522 62.705 63.100 0.212 0.000 0.801 333 P CB 0.577 32.369 31.700 0.153 0.000 1.127 334 L N 0.394 121.796 121.223 0.299 0.000 2.492 334 L HA 0.017 4.359 4.340 0.003 0.000 0.280 334 L C 2.127 179.053 176.870 0.092 0.000 1.240 334 L CA -0.089 54.847 54.840 0.159 0.000 0.831 334 L CB -0.337 41.747 42.059 0.043 0.000 1.100 334 L HN 0.343 nan 8.230 nan 0.000 0.505 335 L N 0.716 121.976 121.223 0.061 0.000 2.162 335 L HA -0.006 4.336 4.340 0.003 0.000 0.205 335 L C 1.030 177.911 176.870 0.019 0.000 1.086 335 L CA 0.857 55.724 54.840 0.045 0.000 0.778 335 L CB -0.244 41.843 42.059 0.046 0.000 0.928 335 L HN 0.810 nan 8.230 nan 0.000 0.446 336 T N -2.319 112.227 114.554 -0.013 0.000 3.585 336 T HA 0.364 4.716 4.350 0.003 0.000 0.252 336 T C -2.629 172.015 174.700 -0.093 0.000 1.382 336 T CA -1.653 60.424 62.100 -0.037 0.000 1.584 336 T CB 0.324 69.168 68.868 -0.041 0.000 0.892 336 T HN -0.153 nan 8.240 nan 0.000 0.671 337 P HA 0.519 nan 4.420 nan 0.000 0.272 337 P C -0.721 176.542 177.300 -0.062 0.000 1.230 337 P CA -0.258 62.795 63.100 -0.079 0.000 0.788 337 P CB 0.772 32.468 31.700 -0.007 0.000 0.949 338 A N 0.911 123.696 122.820 -0.058 0.000 2.402 338 A HA 0.730 5.052 4.320 0.003 0.000 0.291 338 A C 0.139 177.741 177.584 0.029 0.000 1.051 338 A CA 0.079 52.124 52.037 0.013 0.000 0.716 338 A CB 1.010 20.014 19.000 0.007 0.000 1.223 338 A HN 0.889 nan 8.150 nan 0.000 0.425 339 G N 1.502 110.320 108.800 0.030 0.000 2.445 339 G HA2 -0.006 3.956 3.960 0.003 0.000 0.212 339 G HA3 -0.006 3.956 3.960 0.003 0.000 0.212 339 G C -0.494 174.396 174.900 -0.017 0.000 1.217 339 G CA -0.268 44.840 45.100 0.013 0.000 1.002 339 G HN 0.977 nan 8.290 nan 0.000 0.574 340 K N 0.132 120.504 120.400 -0.046 0.000 2.451 340 K HA 0.486 4.808 4.320 0.003 0.000 0.280 340 K C 0.478 176.911 176.600 -0.278 0.000 1.020 340 K CA 0.048 56.199 56.287 -0.227 0.000 1.008 340 K CB 1.096 33.368 32.500 -0.379 0.000 0.917 340 K HN 0.627 nan 8.250 nan 0.000 0.478 341 V N 5.107 124.854 119.914 -0.278 0.000 2.546 341 V HA 0.378 4.500 4.120 0.003 0.000 0.284 341 V C -0.201 175.747 176.094 -0.243 0.000 1.050 341 V CA -0.354 61.874 62.300 -0.121 0.000 0.981 341 V CB 0.126 31.931 31.823 -0.031 0.000 0.990 341 V HN 0.472 nan 8.190 nan 0.000 0.474 342 F N 1.341 121.399 119.950 0.180 0.000 2.611 342 F HA 0.770 5.299 4.527 0.003 0.000 0.324 342 F C 0.522 176.470 175.800 0.247 0.000 1.061 342 F CA -0.888 57.242 58.000 0.216 0.000 0.954 342 F CB 1.523 40.690 39.000 0.279 0.000 1.301 342 F HN 0.542 nan 8.300 nan 0.000 0.482 343 A N 2.554 125.575 122.820 0.334 0.000 2.388 343 A HA 0.597 4.919 4.320 0.003 0.000 0.257 343 A C -2.195 175.308 177.584 -0.135 0.000 1.095 343 A CA -1.166 50.932 52.037 0.102 0.000 0.791 343 A CB -0.422 18.616 19.000 0.063 0.000 1.029 343 A HN 0.450 nan 8.150 nan 0.000 0.489 344 P HA 0.419 nan 4.420 nan 0.000 0.312 344 P C -0.334 176.716 177.300 -0.416 0.000 1.307 344 P CA -0.117 62.467 63.100 -0.860 0.000 0.738 344 P CB 0.401 31.730 31.700 -0.618 0.000 1.422 345 S N -3.146 112.355 115.700 -0.331 0.000 2.611 345 S HA 0.600 5.072 4.470 0.003 0.000 0.270 345 S C -0.872 173.672 174.600 -0.094 0.000 1.131 345 S CA -0.641 57.468 58.200 -0.151 0.000 0.826 345 S CB 0.833 63.971 63.200 -0.104 0.000 1.095 345 S HN 0.823 nan 8.310 nan 0.000 0.461 346 S N 0.000 115.672 115.700 -0.046 0.000 2.498 346 S HA 0.000 4.472 4.470 0.003 0.000 0.327 346 S CA 0.000 58.184 58.200 -0.027 0.000 1.107 346 S CB 0.000 63.182 63.200 -0.029 0.000 0.593 346 S HN 0.000 nan 8.310 nan 0.000 0.517