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 2du1_1_A DATA FIRST_RESID 1 DATA SEQUENCE KTISFNFNQF HQNEEQLKLQ RDARISSNSV LELTKVVNGV PTWNSTGRAL DATA SEQUENCE YAKPVQVWDS TTGNVASFET RFSFSIRQPF PRPHPADGLV FFIAPPNTQT DATA SEQUENCE GEGGGYFGIY NPLSPYPFVA VEFDTFRNTW DPQIPHIGID VNSVISTKTV DATA SEQUENCE PFTLDNGGIA NVVIKYDAST KILHVVLVFP SLGTIYTIAD IVDLKQVLPE DATA SEQUENCE SVNVGFSAAT GDPSGKQRNA TETHDILSWS FSASLPG 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 K HA 0.000 nan 4.320 nan 0.000 0.191 1 K C 0.000 176.631 176.600 0.052 0.000 0.988 1 K CA 0.000 56.315 56.287 0.046 0.000 0.838 1 K CB 0.000 32.532 32.500 0.054 0.000 1.064 2 T N 2.448 117.029 114.554 0.044 0.000 2.847 2 T HA 0.653 5.003 4.350 0.000 0.000 0.291 2 T C -0.755 173.974 174.700 0.049 0.000 0.998 2 T CA -0.475 61.648 62.100 0.038 0.000 0.967 2 T CB 0.433 69.309 68.868 0.013 0.000 0.954 2 T HN 0.651 nan 8.240 nan 0.000 0.441 3 I N 3.581 124.196 120.570 0.074 0.000 2.493 3 I HA 0.794 4.964 4.170 0.000 0.000 0.298 3 I C -0.404 175.759 176.117 0.077 0.000 0.998 3 I CA -0.052 61.314 61.300 0.110 0.000 1.137 3 I CB 1.245 39.353 38.000 0.180 0.000 1.310 3 I HN 0.751 nan 8.210 nan 0.000 0.445 4 S N 6.064 121.805 115.700 0.068 0.000 2.578 4 S HA 0.718 5.188 4.470 0.000 0.000 0.272 4 S C -1.160 173.428 174.600 -0.019 0.000 1.145 4 S CA -0.728 57.422 58.200 -0.083 0.000 0.835 4 S CB 1.521 64.630 63.200 -0.151 0.000 1.104 4 S HN 0.725 nan 8.310 nan 0.000 0.458 5 F N -0.477 119.326 119.950 -0.245 0.000 2.741 5 F HA 0.882 5.410 4.527 0.000 0.000 0.313 5 F C -1.083 174.465 175.800 -0.420 0.000 1.153 5 F CA -0.851 56.918 58.000 -0.385 0.000 0.931 5 F CB 1.192 39.851 39.000 -0.569 0.000 1.335 5 F HN 0.853 nan 8.300 nan 0.000 0.460 6 N N -0.010 118.509 118.700 -0.301 0.000 2.371 6 N HA 0.644 5.384 4.740 0.000 0.000 0.280 6 N C -2.422 172.811 175.510 -0.461 0.000 1.084 6 N CA -0.492 52.388 53.050 -0.284 0.000 0.892 6 N CB 1.753 40.134 38.487 -0.177 0.000 1.653 6 N HN 0.630 nan 8.380 nan 0.000 0.480 7 F N 1.947 121.901 119.950 0.008 0.000 2.577 7 F HA 0.428 4.955 4.527 0.000 0.000 0.344 7 F C 1.135 176.795 175.800 -0.234 0.000 1.145 7 F CA -0.709 57.198 58.000 -0.154 0.000 0.996 7 F CB 1.511 40.338 39.000 -0.288 0.000 1.248 7 F HN 0.573 nan 8.300 nan 0.000 0.447 8 N N 1.687 120.358 118.700 -0.049 0.000 2.494 8 N HA -0.042 4.698 4.740 0.000 0.000 0.182 8 N C 0.142 175.567 175.510 -0.141 0.000 1.076 8 N CA 0.291 53.304 53.050 -0.061 0.000 0.908 8 N CB 0.319 38.787 38.487 -0.031 0.000 0.967 8 N HN 0.579 nan 8.380 nan 0.000 0.449 9 Q N -0.372 119.246 119.800 -0.303 0.000 2.874 9 Q HA 0.208 4.548 4.340 0.000 0.000 0.303 9 Q C -1.890 173.704 176.000 -0.676 0.000 0.876 9 Q CA -0.614 54.951 55.803 -0.397 0.000 0.765 9 Q CB 0.578 29.213 28.738 -0.173 0.000 1.478 9 Q HN -0.096 nan 8.270 nan 0.000 0.434 10 F N 0.538 120.397 119.950 -0.152 0.000 2.522 10 F HA 0.637 5.164 4.527 0.000 0.000 0.324 10 F C 0.124 175.789 175.800 -0.224 0.000 1.077 10 F CA -0.537 57.338 58.000 -0.209 0.000 0.944 10 F CB 1.584 40.504 39.000 -0.133 0.000 1.175 10 F HN 0.367 nan 8.300 nan 0.000 0.468 11 H N 0.660 119.868 119.070 0.231 0.000 2.622 11 H HA 0.319 4.875 4.556 0.000 0.000 0.363 11 H C -0.772 174.624 175.328 0.113 0.000 1.151 11 H CA -0.991 55.144 56.048 0.146 0.000 1.184 11 H CB 1.648 31.484 29.762 0.123 0.000 1.643 11 H HN 0.571 nan 8.280 nan 0.000 0.531 12 Q N 0.879 120.808 119.800 0.214 0.000 2.349 12 Q HA -0.007 4.333 4.340 0.000 0.000 0.287 12 Q C -0.058 176.008 176.000 0.110 0.000 1.044 12 Q CA 0.426 56.301 55.803 0.121 0.000 0.918 12 Q CB 0.161 28.950 28.738 0.084 0.000 1.242 12 Q HN 0.613 nan 8.270 nan 0.000 0.405 13 N N 0.642 119.386 118.700 0.073 0.000 2.758 13 N HA -0.185 4.555 4.740 0.000 0.000 0.248 13 N C -1.338 174.222 175.510 0.084 0.000 1.076 13 N CA 0.619 53.705 53.050 0.059 0.000 0.696 13 N CB -0.787 37.728 38.487 0.047 0.000 0.979 13 N HN 0.483 nan 8.380 nan 0.000 0.550 14 E N 1.489 121.749 120.200 0.101 0.000 2.081 14 E HA 0.006 4.356 4.350 0.000 0.000 0.270 14 E C 1.200 177.851 176.600 0.085 0.000 1.180 14 E CA 0.035 56.517 56.400 0.136 0.000 0.926 14 E CB 0.242 30.021 29.700 0.132 0.000 1.035 14 E HN 0.468 nan 8.360 nan 0.000 0.418 15 E N 3.463 123.712 120.200 0.082 0.000 2.331 15 E HA -0.257 4.093 4.350 0.000 0.000 0.199 15 E C 0.729 177.326 176.600 -0.004 0.000 1.008 15 E CA 0.790 57.208 56.400 0.030 0.000 0.843 15 E CB 0.041 29.756 29.700 0.025 0.000 0.761 15 E HN 0.546 nan 8.360 nan 0.000 0.507 16 Q N 0.248 120.083 119.800 0.059 0.000 2.424 16 Q HA 0.186 4.526 4.340 0.000 0.000 0.204 16 Q C 0.610 176.569 176.000 -0.067 0.000 0.933 16 Q CA 0.429 56.237 55.803 0.008 0.000 0.929 16 Q CB 0.505 29.445 28.738 0.336 0.000 1.037 16 Q HN 0.373 nan 8.270 nan 0.000 0.511 17 L N 0.758 121.970 121.223 -0.018 0.000 2.334 17 L HA 0.422 4.762 4.340 0.000 0.000 0.273 17 L C 0.122 176.957 176.870 -0.058 0.000 1.013 17 L CA -0.800 54.020 54.840 -0.033 0.000 0.816 17 L CB 1.426 43.459 42.059 -0.044 0.000 1.278 17 L HN -0.303 nan 8.230 nan 0.000 0.431 18 K N 3.272 123.639 120.400 -0.055 0.000 2.449 18 K HA 0.401 4.721 4.320 0.000 0.000 0.257 18 K C -1.348 175.229 176.600 -0.039 0.000 0.989 18 K CA -0.715 55.538 56.287 -0.056 0.000 0.916 18 K CB 0.951 33.408 32.500 -0.071 0.000 1.136 18 K HN 0.293 nan 8.250 nan 0.000 0.439 19 L N 3.474 124.673 121.223 -0.041 0.000 2.312 19 L HA 0.400 4.740 4.340 0.000 0.000 0.281 19 L C 0.329 177.182 176.870 -0.030 0.000 1.070 19 L CA 0.111 54.928 54.840 -0.039 0.000 0.805 19 L CB 1.326 43.358 42.059 -0.046 0.000 1.174 19 L HN 0.509 nan 8.230 nan 0.000 0.434 20 Q N 3.222 123.008 119.800 -0.024 0.000 2.394 20 Q HA 0.635 4.975 4.340 0.000 0.000 0.273 20 Q C -0.283 175.705 176.000 -0.021 0.000 1.089 20 Q CA -0.966 54.824 55.803 -0.021 0.000 0.812 20 Q CB 2.500 31.228 28.738 -0.016 0.000 1.353 20 Q HN 0.408 nan 8.270 nan 0.000 0.438 21 R N 0.600 121.087 120.500 -0.022 0.000 3.910 21 R HA -0.219 4.121 4.340 0.000 0.000 0.415 21 R C 0.294 176.584 176.300 -0.016 0.000 0.241 21 R CA 1.672 57.760 56.100 -0.020 0.000 1.327 21 R CB -1.524 28.762 30.300 -0.023 0.000 1.012 21 R HN 0.862 nan 8.270 nan 0.000 0.557 22 D N 1.626 122.019 120.400 -0.012 0.000 2.378 22 D HA 0.147 4.787 4.640 0.000 0.000 0.227 22 D C 0.460 176.756 176.300 -0.008 0.000 1.012 22 D CA 1.026 55.024 54.000 -0.004 0.000 0.905 22 D CB -0.283 40.521 40.800 0.007 0.000 0.895 22 D HN 0.546 nan 8.370 nan 0.000 0.532 23 A N 0.636 123.445 122.820 -0.019 0.000 2.520 23 A HA 0.527 4.847 4.320 0.000 0.000 0.245 23 A C 0.729 178.289 177.584 -0.039 0.000 1.072 23 A CA 0.297 52.312 52.037 -0.036 0.000 0.761 23 A CB 0.012 18.983 19.000 -0.047 0.000 1.004 23 A HN 0.275 nan 8.150 nan 0.000 0.499 24 R N 2.169 122.640 120.500 -0.048 0.000 2.604 24 R HA 0.619 4.959 4.340 0.000 0.000 0.270 24 R C -1.114 175.156 176.300 -0.050 0.000 1.052 24 R CA -0.510 55.567 56.100 -0.038 0.000 0.902 24 R CB 0.534 30.826 30.300 -0.013 0.000 1.233 24 R HN 0.833 nan 8.270 nan 0.000 0.455 25 I N 2.980 123.528 120.570 -0.037 0.000 2.325 25 I HA 0.302 4.472 4.170 0.000 0.000 0.291 25 I C 1.201 177.335 176.117 0.028 0.000 1.019 25 I CA -0.555 60.735 61.300 -0.016 0.000 1.302 25 I CB 1.733 39.742 38.000 0.016 0.000 1.401 25 I HN 0.895 nan 8.210 nan 0.000 0.485 26 S N 3.441 119.163 115.700 0.037 0.000 2.608 26 S HA 0.071 4.541 4.470 0.000 0.000 0.261 26 S C 1.333 175.975 174.600 0.071 0.000 1.314 26 S CA -0.158 58.071 58.200 0.048 0.000 0.992 26 S CB 1.342 64.569 63.200 0.043 0.000 0.935 26 S HN 0.757 nan 8.310 nan 0.000 0.564 27 S N 0.755 116.492 115.700 0.062 0.000 2.447 27 S HA -0.172 4.298 4.470 0.000 0.000 0.233 27 S C 1.158 175.809 174.600 0.085 0.000 1.006 27 S CA 0.889 59.132 58.200 0.071 0.000 0.957 27 S CB -0.944 62.287 63.200 0.052 0.000 0.773 27 S HN 0.919 nan 8.310 nan 0.000 0.507 28 N N 0.833 119.580 118.700 0.078 0.000 2.378 28 N HA 0.252 4.992 4.740 0.000 0.000 0.243 28 N C 0.637 176.207 175.510 0.100 0.000 1.137 28 N CA 0.731 53.830 53.050 0.082 0.000 0.862 28 N CB -0.352 38.172 38.487 0.061 0.000 1.116 28 N HN 0.652 nan 8.380 nan 0.000 0.499 29 S N -1.878 113.899 115.700 0.129 0.000 3.171 29 S HA -0.170 4.300 4.470 0.000 0.000 0.279 29 S C 0.086 174.804 174.600 0.197 0.000 1.294 29 S CA 0.947 59.237 58.200 0.149 0.000 1.077 29 S CB -2.457 nan 63.200 nan 0.000 1.298 29 S HN 1.019 nan 8.310 nan 0.000 0.666 30 V N 0.378 120.390 119.914 0.163 0.000 2.630 30 V HA 0.893 5.013 4.120 0.000 0.000 0.305 30 V C 0.109 176.247 176.094 0.073 0.000 1.046 30 V CA -0.750 61.656 62.300 0.177 0.000 0.934 30 V CB 1.698 33.585 31.823 0.106 0.000 1.003 30 V HN 1.242 nan 8.190 nan 0.000 0.451 31 L N 5.323 126.513 121.223 -0.055 0.000 2.268 31 L HA 0.531 4.871 4.340 0.000 0.000 0.289 31 L C 0.117 176.876 176.870 -0.185 0.000 1.064 31 L CA 0.324 54.974 54.840 -0.316 0.000 0.824 31 L CB 0.256 41.795 42.059 -0.866 0.000 1.202 31 L HN 0.817 nan 8.230 nan 0.000 0.433 32 E N 5.843 125.979 120.200 -0.107 0.000 2.014 32 E HA 0.130 4.480 4.350 0.000 0.000 0.275 32 E C 0.798 177.368 176.600 -0.050 0.000 0.997 32 E CA -0.207 56.161 56.400 -0.052 0.000 0.804 32 E CB 1.099 30.789 29.700 -0.017 0.000 1.090 32 E HN 0.741 nan 8.360 nan 0.000 0.401 33 L N 1.807 123.006 121.223 -0.041 0.000 2.046 33 L HA -0.102 4.238 4.340 0.000 0.000 0.208 33 L C 1.466 178.354 176.870 0.030 0.000 1.077 33 L CA 1.200 56.027 54.840 -0.022 0.000 0.747 33 L CB -0.405 41.643 42.059 -0.019 0.000 0.896 33 L HN 0.496 nan 8.230 nan 0.000 0.432 34 T N -2.912 111.699 114.554 0.095 0.000 2.945 34 T HA 0.257 4.608 4.350 0.000 0.000 0.286 34 T C -0.219 174.525 174.700 0.073 0.000 1.025 34 T CA -0.936 61.232 62.100 0.113 0.000 1.039 34 T CB 2.072 71.089 68.868 0.249 0.000 1.068 34 T HN -0.062 nan 8.240 nan 0.000 0.497 35 K N 0.782 121.223 120.400 0.067 0.000 2.472 35 K HA 0.282 4.602 4.320 0.000 0.000 0.280 35 K C -1.003 175.632 176.600 0.059 0.000 1.028 35 K CA -0.225 56.097 56.287 0.057 0.000 1.045 35 K CB 0.141 32.679 32.500 0.065 0.000 0.902 35 K HN 0.516 nan 8.250 nan 0.000 0.478 36 V N 6.500 126.440 119.914 0.042 0.000 2.462 36 V HA 0.283 4.404 4.120 0.000 0.000 0.288 36 V C -1.077 175.037 176.094 0.034 0.000 1.020 36 V CA -0.718 61.602 62.300 0.033 0.000 0.857 36 V CB 1.606 33.436 31.823 0.012 0.000 1.013 36 V HN 0.526 nan 8.190 nan 0.000 0.431 37 V N 3.432 123.372 119.914 0.044 0.000 2.370 37 V HA 0.616 4.736 4.120 0.000 0.000 0.279 37 V C 0.390 176.505 176.094 0.035 0.000 1.029 37 V CA 0.103 62.427 62.300 0.041 0.000 0.870 37 V CB 0.613 32.466 31.823 0.050 0.000 0.984 37 V HN 1.061 nan 8.190 nan 0.000 0.451 38 N N 3.785 122.502 118.700 0.028 0.000 2.725 38 N HA -0.168 4.572 4.740 0.000 0.000 0.251 38 N C 1.120 176.642 175.510 0.019 0.000 1.031 38 N CA 0.891 53.956 53.050 0.024 0.000 0.720 38 N CB -1.144 37.359 38.487 0.026 0.000 0.930 38 N HN 1.927 nan 8.380 nan 0.000 0.543 39 G N -2.242 106.566 108.800 0.013 0.000 2.168 39 G HA2 -0.316 3.644 3.960 0.000 0.000 0.263 39 G HA3 -0.316 3.644 3.960 0.000 0.000 0.263 39 G C 0.058 174.950 174.900 -0.012 0.000 0.977 39 G CA 0.511 45.612 45.100 0.000 0.000 0.659 39 G HN 0.498 nan 8.290 nan 0.000 0.533 40 V N 2.098 122.016 119.914 0.007 0.000 2.448 40 V HA 0.587 4.707 4.120 0.000 0.000 0.295 40 V C -1.793 174.316 176.094 0.025 0.000 1.025 40 V CA -1.775 60.529 62.300 0.007 0.000 0.859 40 V CB 2.260 34.126 31.823 0.073 0.000 0.988 40 V HN 0.170 nan 8.190 nan 0.000 0.431 41 P HA 0.303 nan 4.420 nan 0.000 0.279 41 P C -0.408 176.969 177.300 0.128 0.000 1.239 41 P CA 0.014 63.132 63.100 0.030 0.000 0.789 41 P CB 1.290 32.965 31.700 -0.042 0.000 0.933 42 T N -0.192 114.458 114.554 0.161 0.000 2.950 42 T HA 0.575 4.925 4.350 0.000 0.000 0.288 42 T C 0.269 175.175 174.700 0.343 0.000 1.035 42 T CA -0.731 61.522 62.100 0.255 0.000 1.028 42 T CB 0.923 69.946 68.868 0.259 0.000 1.109 42 T HN 0.514 nan 8.240 nan 0.000 0.514 43 W N 1.559 122.899 121.300 0.066 0.000 1.916 43 W HA 0.418 5.079 4.660 0.000 0.000 0.403 43 W C 0.436 176.973 176.519 0.029 0.000 1.711 43 W CA -1.146 56.227 57.345 0.046 0.000 1.879 43 W CB -1.469 28.008 29.460 0.028 0.000 1.359 43 W HN 0.888 nan 8.180 nan 0.000 0.718 44 N N -0.153 118.367 118.700 -0.299 0.000 2.721 44 N HA -0.246 4.495 4.740 0.000 0.000 0.249 44 N C -1.167 174.234 175.510 -0.182 0.000 1.072 44 N CA 1.259 54.026 53.050 -0.472 0.000 0.710 44 N CB -1.288 36.640 38.487 -0.931 0.000 0.993 44 N HN 0.681 nan 8.380 nan 0.000 0.547 45 S N -0.792 114.878 115.700 -0.049 0.000 2.503 45 S HA 0.828 5.298 4.470 0.000 0.000 0.301 45 S C -0.711 173.891 174.600 0.003 0.000 1.087 45 S CA 0.058 58.258 58.200 0.000 0.000 1.042 45 S CB 1.511 64.751 63.200 0.065 0.000 1.043 45 S HN 0.253 nan 8.310 nan 0.000 0.489 46 T N 2.316 116.866 114.554 -0.007 0.000 2.956 46 T HA 0.747 5.098 4.350 0.000 0.000 0.312 46 T C -0.468 174.224 174.700 -0.012 0.000 1.151 46 T CA -0.665 61.426 62.100 -0.014 0.000 1.024 46 T CB 1.617 70.466 68.868 -0.031 0.000 1.140 46 T HN 0.961 nan 8.240 nan 0.000 0.473 47 G N 1.633 110.424 108.800 -0.015 0.000 2.703 47 G HA2 0.717 4.678 3.960 0.000 0.000 0.294 47 G HA3 0.717 4.678 3.960 0.000 0.000 0.294 47 G C -1.836 173.055 174.900 -0.016 0.000 1.451 47 G CA -0.876 44.215 45.100 -0.016 0.000 0.869 47 G HN 0.644 nan 8.290 nan 0.000 0.516 48 R N -0.694 119.803 120.500 -0.005 0.000 2.808 48 R HA 0.840 5.180 4.340 0.000 0.000 0.272 48 R C -0.887 175.429 176.300 0.027 0.000 0.995 48 R CA -0.814 55.307 56.100 0.035 0.000 0.917 48 R CB 2.652 32.986 30.300 0.057 0.000 1.217 48 R HN 0.890 nan 8.270 nan 0.000 0.471 49 A N 2.404 125.259 122.820 0.058 0.000 2.414 49 A HA 0.559 4.879 4.320 0.000 0.000 0.286 49 A C -1.435 176.161 177.584 0.022 0.000 1.073 49 A CA -0.636 51.410 52.037 0.016 0.000 0.727 49 A CB 0.914 19.896 19.000 -0.029 0.000 1.215 49 A HN 0.305 nan 8.150 nan 0.000 0.430 50 L N 1.564 122.795 121.223 0.014 0.000 2.333 50 L HA 0.426 4.767 4.340 0.000 0.000 0.269 50 L C -0.300 176.619 176.870 0.081 0.000 1.010 50 L CA -0.679 54.155 54.840 -0.009 0.000 0.818 50 L CB 1.122 43.145 42.059 -0.061 0.000 1.306 50 L HN 0.779 nan 8.230 nan 0.000 0.430 51 Y N 1.237 121.525 120.300 -0.019 0.000 2.465 51 Y HA 0.254 4.804 4.550 0.000 0.000 0.331 51 Y C 1.306 177.110 175.900 -0.159 0.000 1.102 51 Y CA 0.109 58.125 58.100 -0.140 0.000 1.358 51 Y CB 1.344 39.576 38.460 -0.379 0.000 1.213 51 Y HN 0.788 nan 8.280 nan 0.000 0.525 52 A N 5.862 128.302 122.820 -0.634 0.000 1.927 52 A HA -0.191 4.129 4.320 0.000 0.000 0.220 52 A C 1.011 178.324 177.584 -0.450 0.000 1.185 52 A CA 1.521 53.269 52.037 -0.482 0.000 0.639 52 A CB -0.489 18.250 19.000 -0.434 0.000 0.820 52 A HN 0.734 nan 8.150 nan 0.000 0.451 53 K N 0.217 120.208 120.400 -0.682 0.000 2.110 53 K HA 0.407 4.728 4.320 0.000 0.000 0.263 53 K C -2.729 173.829 176.600 -0.070 0.000 0.975 53 K CA -2.141 53.972 56.287 -0.290 0.000 0.895 53 K CB 0.968 33.346 32.500 -0.203 0.000 1.060 53 K HN 0.185 nan 8.250 nan 0.000 0.448 54 P HA 0.080 nan 4.420 nan 0.000 0.281 54 P C -0.811 176.516 177.300 0.045 0.000 1.249 54 P CA -0.517 62.578 63.100 -0.009 0.000 0.810 54 P CB 1.207 32.888 31.700 -0.033 0.000 1.008 55 V N 0.141 120.077 119.914 0.037 0.000 2.628 55 V HA 0.425 4.545 4.120 0.000 0.000 0.306 55 V C -0.401 175.733 176.094 0.067 0.000 1.045 55 V CA -0.895 61.451 62.300 0.077 0.000 0.905 55 V CB 1.743 33.617 31.823 0.085 0.000 0.997 55 V HN 0.484 nan 8.190 nan 0.000 0.436 56 Q N 2.252 122.102 119.800 0.084 0.000 2.377 56 Q HA 0.372 4.712 4.340 0.000 0.000 0.249 56 Q C 0.717 176.802 176.000 0.142 0.000 1.005 56 Q CA -0.184 55.659 55.803 0.067 0.000 0.912 56 Q CB 1.793 30.554 28.738 0.037 0.000 1.223 56 Q HN 1.032 nan 8.270 nan 0.000 0.459 57 V N 2.646 122.672 119.914 0.187 0.000 3.052 57 V HA 0.196 4.316 4.120 0.000 0.000 0.254 57 V C 0.339 176.694 176.094 0.435 0.000 1.100 57 V CA 0.178 62.664 62.300 0.310 0.000 1.112 57 V CB -0.605 31.413 31.823 0.325 0.000 0.738 57 V HN 0.691 nan 8.190 nan 0.000 0.469 58 W N -0.395 120.964 121.300 0.099 0.000 3.059 58 W HA 0.673 5.333 4.660 0.000 0.000 0.329 58 W C -2.496 174.064 176.519 0.068 0.000 1.246 58 W CA -1.236 56.163 57.345 0.090 0.000 1.190 58 W CB 1.364 30.879 29.460 0.091 0.000 1.423 58 W HN 0.065 nan 8.180 nan 0.000 0.571 59 D N 0.805 121.313 120.400 0.180 0.000 2.481 59 D HA 0.333 4.973 4.640 0.000 0.000 0.246 59 D C 1.160 177.483 176.300 0.039 0.000 1.109 59 D CA -0.123 53.852 54.000 -0.042 0.000 0.845 59 D CB 2.172 42.993 40.800 0.035 0.000 1.160 59 D HN 0.385 nan 8.370 nan 0.000 0.534 60 S N 1.664 117.224 115.700 -0.232 0.000 2.447 60 S HA -0.157 4.313 4.470 0.000 0.000 0.233 60 S C 1.584 176.230 174.600 0.076 0.000 1.006 60 S CA 1.098 59.288 58.200 -0.015 0.000 0.957 60 S CB -0.287 62.809 63.200 -0.173 0.000 0.773 60 S HN 0.496 nan 8.310 nan 0.000 0.507 61 T N 2.401 116.968 114.554 0.022 0.000 2.737 61 T HA -0.055 4.295 4.350 0.000 0.000 0.265 61 T C 2.148 176.888 174.700 0.066 0.000 1.038 61 T CA 1.940 64.062 62.100 0.037 0.000 1.144 61 T CB -0.714 68.161 68.868 0.012 0.000 0.866 61 T HN 0.861 nan 8.240 nan 0.000 0.434 62 T N -1.820 112.785 114.554 0.085 0.000 3.037 62 T HA 0.426 4.776 4.350 0.000 0.000 0.251 62 T C 1.881 176.657 174.700 0.128 0.000 1.079 62 T CA 0.857 63.013 62.100 0.092 0.000 1.067 62 T CB 0.106 69.023 68.868 0.081 0.000 0.948 62 T HN 0.500 nan 8.240 nan 0.000 0.496 63 G N 1.737 110.656 108.800 0.199 0.000 2.179 63 G HA2 -0.282 3.678 3.960 0.000 0.000 0.260 63 G HA3 -0.282 3.678 3.960 0.000 0.000 0.260 63 G C -0.045 174.992 174.900 0.229 0.000 0.977 63 G CA 0.044 45.289 45.100 0.242 0.000 0.641 63 G HN 0.684 nan 8.290 nan 0.000 0.533 64 N N -0.052 118.773 118.700 0.208 0.000 2.492 64 N HA 0.402 5.142 4.740 0.000 0.000 0.262 64 N C -0.026 175.643 175.510 0.264 0.000 1.202 64 N CA 0.017 53.178 53.050 0.185 0.000 0.926 64 N CB 1.312 39.883 38.487 0.140 0.000 1.078 64 N HN 0.122 nan 8.380 nan 0.000 0.454 65 V N 1.328 121.374 119.914 0.220 0.000 2.667 65 V HA 0.566 4.686 4.120 0.000 0.000 0.308 65 V C 0.299 176.550 176.094 0.260 0.000 1.048 65 V CA -0.890 61.574 62.300 0.274 0.000 0.928 65 V CB 1.542 33.488 31.823 0.204 0.000 1.004 65 V HN 0.742 nan 8.190 nan 0.000 0.444 66 A N 2.871 125.880 122.820 0.315 0.000 2.304 66 A HA 0.722 5.042 4.320 0.000 0.000 0.271 66 A C 0.262 178.062 177.584 0.361 0.000 1.091 66 A CA -0.186 52.028 52.037 0.296 0.000 0.812 66 A CB 0.662 19.846 19.000 0.306 0.000 1.056 66 A HN 0.733 nan 8.150 nan 0.000 0.489 67 S N -0.408 115.446 115.700 0.256 0.000 2.593 67 S HA 0.837 5.307 4.470 0.000 0.000 0.297 67 S C -0.887 173.847 174.600 0.223 0.000 1.112 67 S CA -0.259 58.048 58.200 0.179 0.000 1.043 67 S CB 0.837 64.054 63.200 0.027 0.000 1.054 67 S HN 0.978 nan 8.310 nan 0.000 0.516 68 F N 0.110 120.109 119.950 0.082 0.000 2.713 68 F HA 0.786 5.313 4.527 0.000 0.000 0.311 68 F C -1.121 174.580 175.800 -0.164 0.000 1.141 68 F CA -1.005 56.924 58.000 -0.119 0.000 0.939 68 F CB 1.243 40.150 39.000 -0.154 0.000 1.325 68 F HN 0.547 nan 8.300 nan 0.000 0.453 69 E N 0.926 121.114 120.200 -0.021 0.000 2.308 69 E HA 0.576 4.926 4.350 0.000 0.000 0.275 69 E C -1.975 174.554 176.600 -0.118 0.000 0.890 69 E CA -0.628 55.720 56.400 -0.086 0.000 0.754 69 E CB 2.407 32.017 29.700 -0.151 0.000 1.207 69 E HN 0.945 nan 8.360 nan 0.000 0.426 70 T N 3.196 117.762 114.554 0.020 0.000 2.952 70 T HA 0.563 4.913 4.350 0.000 0.000 0.305 70 T C -1.418 173.375 174.700 0.155 0.000 1.064 70 T CA -0.587 61.580 62.100 0.112 0.000 1.008 70 T CB 0.906 69.953 68.868 0.298 0.000 1.078 70 T HN 0.495 nan 8.240 nan 0.000 0.459 71 R N 2.761 123.410 120.500 0.248 0.000 2.686 71 R HA 0.817 5.157 4.340 0.000 0.000 0.286 71 R C -1.232 175.349 176.300 0.468 0.000 0.969 71 R CA -0.742 55.455 56.100 0.163 0.000 0.898 71 R CB 1.657 31.986 30.300 0.048 0.000 1.183 71 R HN 0.633 nan 8.270 nan 0.000 0.456 72 F N -2.071 118.013 119.950 0.223 0.000 2.713 72 F HA 0.650 5.178 4.527 0.000 0.000 0.311 72 F C -1.171 174.681 175.800 0.086 0.000 1.141 72 F CA -1.014 57.148 58.000 0.269 0.000 0.939 72 F CB 1.679 40.912 39.000 0.389 0.000 1.325 72 F HN 0.213 nan 8.300 nan 0.000 0.453 73 S N 1.450 117.318 115.700 0.280 0.000 2.500 73 S HA 0.836 5.306 4.470 0.000 0.000 0.301 73 S C -1.282 173.417 174.600 0.164 0.000 1.092 73 S CA -0.600 57.622 58.200 0.038 0.000 1.030 73 S CB 1.515 64.717 63.200 0.003 0.000 1.031 73 S HN 0.737 nan 8.310 nan 0.000 0.483 74 F N -0.342 119.611 119.950 0.005 0.000 2.650 74 F HA 0.908 5.436 4.527 0.000 0.000 0.320 74 F C -0.522 175.281 175.800 0.005 0.000 1.091 74 F CA -1.097 56.899 58.000 -0.006 0.000 0.962 74 F CB 1.307 40.290 39.000 -0.029 0.000 1.363 74 F HN 0.448 nan 8.300 nan 0.000 0.482 75 S N 1.145 117.102 115.700 0.428 0.000 2.548 75 S HA 0.770 5.240 4.470 0.000 0.000 0.276 75 S C -1.612 173.180 174.600 0.319 0.000 1.129 75 S CA -0.558 57.825 58.200 0.305 0.000 0.931 75 S CB 0.961 64.241 63.200 0.134 0.000 1.068 75 S HN 0.689 nan 8.310 nan 0.000 0.480 76 I N 4.139 124.895 120.570 0.311 0.000 2.439 76 I HA 0.465 4.635 4.170 0.000 0.000 0.283 76 I C -0.078 176.091 176.117 0.086 0.000 1.023 76 I CA -0.551 60.851 61.300 0.170 0.000 1.100 76 I CB 1.680 39.835 38.000 0.259 0.000 1.238 76 I HN 0.501 nan 8.210 nan 0.000 0.445 77 R N 5.929 126.425 120.500 -0.008 0.000 2.338 77 R HA 0.432 4.772 4.340 0.000 0.000 0.317 77 R C -0.861 175.387 176.300 -0.087 0.000 0.968 77 R CA -0.463 55.616 56.100 -0.036 0.000 0.849 77 R CB 1.097 31.365 30.300 -0.054 0.000 1.128 77 R HN 0.559 nan 8.270 nan 0.000 0.448 78 Q N 5.427 125.183 119.800 -0.072 0.000 2.506 78 Q HA 0.214 4.554 4.340 0.000 0.000 0.242 78 Q C -1.931 173.974 176.000 -0.159 0.000 1.060 78 Q CA -1.888 53.860 55.803 -0.092 0.000 0.826 78 Q CB 1.991 30.722 28.738 -0.012 0.000 1.169 78 Q HN 0.541 nan 8.270 nan 0.000 0.521 79 P HA -0.112 nan 4.420 nan 0.000 0.217 79 P C -0.475 176.571 177.300 -0.422 0.000 1.150 79 P CA 1.070 63.860 63.100 -0.517 0.000 0.832 79 P CB 0.310 31.446 31.700 -0.940 0.000 0.787 80 F N -0.024 119.920 119.950 -0.011 0.000 2.325 80 F HA 0.326 4.853 4.527 0.000 0.000 0.369 80 F C -1.253 174.539 175.800 -0.014 0.000 1.095 80 F CA -3.082 54.904 58.000 -0.022 0.000 1.082 80 F CB 0.290 39.267 39.000 -0.040 0.000 1.289 80 F HN -0.073 nan 8.300 nan 0.000 0.462 81 P HA -0.127 nan 4.420 nan 0.000 0.215 81 P C 0.030 177.372 177.300 0.070 0.000 1.157 81 P CA 1.198 64.346 63.100 0.081 0.000 0.863 81 P CB 0.445 32.177 31.700 0.052 0.000 0.787 82 R N -0.245 120.284 120.500 0.049 0.000 2.474 82 R HA 0.324 4.665 4.340 0.000 0.000 0.295 82 R C -1.698 174.565 176.300 -0.062 0.000 0.980 82 R CA -1.760 54.337 56.100 -0.006 0.000 0.934 82 R CB 0.472 30.763 30.300 -0.014 0.000 1.101 82 R HN 0.011 nan 8.270 nan 0.000 0.469 83 P HA -0.058 nan 4.420 nan 0.000 0.217 83 P C -0.802 176.403 177.300 -0.158 0.000 1.154 83 P CA 0.884 63.836 63.100 -0.248 0.000 0.841 83 P CB 0.305 31.699 31.700 -0.510 0.000 0.790 84 H N -5.098 114.048 119.070 0.126 0.000 3.153 84 H HA 0.322 4.878 4.556 0.000 0.000 0.323 84 H C -3.402 172.055 175.328 0.215 0.000 1.096 84 H CA -2.118 54.031 56.048 0.167 0.000 1.385 84 H CB 0.276 30.170 29.762 0.220 0.000 2.027 84 H HN -0.210 nan 8.280 nan 0.000 0.499 85 P HA 0.499 nan 4.420 nan 0.000 0.274 85 P C -0.804 176.705 177.300 0.347 0.000 1.246 85 P CA 0.023 63.285 63.100 0.271 0.000 0.795 85 P CB 0.877 32.685 31.700 0.180 0.000 1.006 86 A N 0.666 123.646 122.820 0.266 0.000 2.599 86 A HA 0.435 4.755 4.320 0.000 0.000 0.294 86 A C -0.709 177.030 177.584 0.258 0.000 1.055 86 A CA -0.301 51.869 52.037 0.221 0.000 0.683 86 A CB 0.604 19.590 19.000 -0.024 0.000 1.278 86 A HN 0.431 nan 8.150 nan 0.000 0.412 87 D N -0.440 120.110 120.400 0.251 0.000 2.473 87 D HA 0.456 5.096 4.640 0.000 0.000 0.230 87 D C 0.746 177.249 176.300 0.337 0.000 1.097 87 D CA 1.465 55.576 54.000 0.184 0.000 0.861 87 D CB 1.021 41.804 40.800 -0.028 0.000 1.114 87 D HN 1.461 nan 8.370 nan 0.000 0.500 88 G N 0.025 109.007 108.800 0.304 0.000 2.343 88 G HA2 0.281 4.241 3.960 0.000 0.000 0.465 88 G HA3 0.281 4.241 3.960 0.000 0.000 0.465 88 G C -1.858 172.988 174.900 -0.090 0.000 1.282 88 G CA -0.595 44.661 45.100 0.261 0.000 0.996 88 G HN 0.340 nan 8.290 nan 0.000 0.521 89 L N -1.860 119.305 121.223 -0.097 0.000 2.359 89 L HA 1.020 5.360 4.340 0.000 0.000 0.256 89 L C 0.047 176.821 176.870 -0.161 0.000 1.026 89 L CA -1.049 53.676 54.840 -0.192 0.000 0.828 89 L CB 1.984 43.928 42.059 -0.191 0.000 1.406 89 L HN 2.054 nan 8.230 nan 0.000 0.413 90 V N -1.241 118.609 119.914 -0.106 0.000 3.114 90 V HA 0.692 4.812 4.120 0.000 0.000 0.308 90 V C -1.300 174.932 176.094 0.231 0.000 1.168 90 V CA -0.599 61.706 62.300 0.008 0.000 1.015 90 V CB 1.804 33.466 31.823 -0.267 0.000 1.050 90 V HN 0.994 nan 8.190 nan 0.000 0.433 91 F N 5.459 125.528 119.950 0.199 0.000 2.436 91 F HA 0.922 5.449 4.527 0.000 0.000 0.340 91 F C -0.882 175.015 175.800 0.162 0.000 1.113 91 F CA -1.315 56.695 58.000 0.016 0.000 1.022 91 F CB 1.515 40.573 39.000 0.097 0.000 1.128 91 F HN 0.783 nan 8.300 nan 0.000 0.466 92 F N 4.956 124.275 119.950 -1.052 0.000 2.664 92 F HA 0.817 5.344 4.527 0.000 0.000 0.317 92 F C -2.029 173.378 175.800 -0.655 0.000 1.108 92 F CA -2.021 55.618 58.000 -0.602 0.000 0.957 92 F CB 1.143 39.960 39.000 -0.305 0.000 1.365 92 F HN 0.280 nan 8.300 nan 0.000 0.475 93 I N 1.984 122.416 120.570 -0.229 0.000 2.466 93 I HA 0.792 4.962 4.170 0.000 0.000 0.289 93 I C -0.541 175.652 176.117 0.128 0.000 1.026 93 I CA -0.855 60.319 61.300 -0.209 0.000 1.078 93 I CB 1.543 39.511 38.000 -0.054 0.000 1.249 93 I HN 1.050 nan 8.210 nan 0.000 0.429 94 A N 7.050 129.910 122.820 0.067 0.000 2.583 94 A HA 0.916 5.236 4.320 0.000 0.000 0.289 94 A C -2.971 174.648 177.584 0.058 0.000 1.151 94 A CA -1.649 50.520 52.037 0.220 0.000 0.695 94 A CB 1.606 20.841 19.000 0.391 0.000 1.290 94 A HN 0.360 nan 8.150 nan 0.000 0.419 95 P HA 0.265 nan 4.420 nan 0.000 0.270 95 P C -2.489 174.756 177.300 -0.092 0.000 1.223 95 P CA -0.713 62.376 63.100 -0.019 0.000 0.785 95 P CB -0.007 31.685 31.700 -0.013 0.000 0.923 96 P HA 0.067 nan 4.420 nan 0.000 0.276 96 P C -0.740 176.491 177.300 -0.116 0.000 1.244 96 P CA -0.124 62.919 63.100 -0.096 0.000 0.801 96 P CB 0.129 31.784 31.700 -0.074 0.000 1.006 97 N N -1.942 116.690 118.700 -0.114 0.000 2.726 97 N HA -0.116 4.624 4.740 0.000 0.000 0.253 97 N C -0.290 175.129 175.510 -0.153 0.000 1.059 97 N CA 0.583 53.566 53.050 -0.112 0.000 0.701 97 N CB -1.632 36.803 38.487 -0.088 0.000 0.899 97 N HN 0.685 nan 8.380 nan 0.000 0.548 98 T N -2.934 111.500 114.554 -0.201 0.000 2.940 98 T HA 0.525 4.875 4.350 0.000 0.000 0.288 98 T C -0.271 174.326 174.700 -0.173 0.000 1.033 98 T CA -0.938 60.975 62.100 -0.312 0.000 1.033 98 T CB 2.411 70.848 68.868 -0.718 0.000 1.079 98 T HN -0.014 nan 8.240 nan 0.000 0.496 99 Q N 1.024 120.753 119.800 -0.119 0.000 2.248 99 Q HA 0.389 4.729 4.340 0.000 0.000 0.263 99 Q C -0.137 175.861 176.000 -0.003 0.000 1.007 99 Q CA -0.596 55.180 55.803 -0.045 0.000 0.877 99 Q CB 1.629 30.349 28.738 -0.030 0.000 1.315 99 Q HN 0.837 nan 8.270 nan 0.000 0.454 100 T N 1.277 115.821 114.554 -0.017 0.000 2.905 100 T HA 0.160 4.510 4.350 0.000 0.000 0.299 100 T C 0.647 175.335 174.700 -0.020 0.000 1.024 100 T CA 0.409 62.494 62.100 -0.025 0.000 1.151 100 T CB 0.303 69.150 68.868 -0.035 0.000 0.987 100 T HN 0.650 nan 8.240 nan 0.000 0.535 101 G N 1.721 110.498 108.800 -0.039 0.000 2.531 101 G HA2 0.405 4.365 3.960 0.000 0.000 0.253 101 G HA3 0.405 4.365 3.960 0.000 0.000 0.253 101 G C -0.116 174.744 174.900 -0.067 0.000 1.439 101 G CA -0.496 44.557 45.100 -0.079 0.000 1.056 101 G HN 0.620 nan 8.290 nan 0.000 0.555 102 E N -0.796 119.361 120.200 -0.072 0.000 2.373 102 E HA 0.451 4.801 4.350 0.000 0.000 0.267 102 E C 0.967 177.608 176.600 0.067 0.000 1.032 102 E CA 0.615 57.012 56.400 -0.005 0.000 0.889 102 E CB 0.810 30.498 29.700 -0.020 0.000 0.984 102 E HN 0.504 nan 8.360 nan 0.000 0.425 103 G N 1.977 110.798 108.800 0.035 0.000 2.580 103 G HA2 0.443 4.403 3.960 0.000 0.000 0.225 103 G HA3 0.443 4.403 3.960 0.000 0.000 0.225 103 G C 0.629 175.521 174.900 -0.013 0.000 1.521 103 G CA -0.008 45.092 45.100 -0.001 0.000 1.068 103 G HN 0.890 nan 8.290 nan 0.000 0.564 104 G N -0.784 107.958 108.800 -0.096 0.000 2.594 104 G HA2 0.024 3.984 3.960 0.000 0.000 0.297 104 G HA3 0.024 3.984 3.960 0.000 0.000 0.297 104 G C 1.464 176.162 174.900 -0.338 0.000 1.273 104 G CA 1.005 45.991 45.100 -0.191 0.000 0.974 104 G HN 1.771 nan 8.290 nan 0.000 0.552 105 G N -1.441 107.108 108.800 -0.417 0.000 2.586 105 G HA2 0.101 4.061 3.960 0.000 0.000 0.215 105 G HA3 0.101 4.061 3.960 0.000 0.000 0.215 105 G C 1.196 175.562 174.900 -0.890 0.000 1.128 105 G CA 1.685 46.438 45.100 -0.579 0.000 0.774 105 G HN 0.602 nan 8.290 nan 0.000 0.543 106 Y N -1.355 118.727 120.300 -0.362 0.000 2.466 106 Y HA 0.317 4.867 4.550 0.000 0.000 0.272 106 Y C 1.110 176.917 175.900 -0.155 0.000 1.169 106 Y CA -1.396 56.557 58.100 -0.244 0.000 1.285 106 Y CB -0.143 38.294 38.460 -0.039 0.000 1.078 106 Y HN 0.157 nan 8.280 nan 0.000 0.523 107 F N -1.029 118.941 119.950 0.032 0.000 2.945 107 F HA -0.323 4.204 4.527 0.000 0.000 0.334 107 F C 1.714 177.435 175.800 -0.131 0.000 0.683 107 F CA 1.078 59.033 58.000 -0.075 0.000 1.044 107 F CB -1.757 37.178 39.000 -0.108 0.000 1.478 107 F HN 0.149 nan 8.300 nan 0.000 0.324 108 G N 0.297 109.122 108.800 0.042 0.000 2.141 108 G HA2 -0.297 3.663 3.960 0.000 0.000 0.242 108 G HA3 -0.297 3.663 3.960 0.000 0.000 0.242 108 G C 0.675 175.477 174.900 -0.162 0.000 0.982 108 G CA 0.440 45.510 45.100 -0.051 0.000 0.662 108 G HN 1.108 nan 8.290 nan 0.000 0.527 109 I N -3.849 116.586 120.570 -0.225 0.000 4.181 109 I HA 0.581 4.751 4.170 0.000 0.000 0.331 109 I C 0.569 176.403 176.117 -0.472 0.000 1.312 109 I CA -0.635 60.381 61.300 -0.473 0.000 1.146 109 I CB 0.471 37.939 38.000 -0.887 0.000 1.074 109 I HN 0.072 nan 8.210 nan 0.000 0.402 110 Y N 2.751 122.823 120.300 -0.380 0.000 2.335 110 Y HA 0.660 5.210 4.550 0.000 0.000 0.338 110 Y C -0.238 175.433 175.900 -0.381 0.000 0.977 110 Y CA -0.625 57.249 58.100 -0.377 0.000 1.114 110 Y CB 1.059 39.398 38.460 -0.201 0.000 1.182 110 Y HN 0.158 nan 8.280 nan 0.000 0.463 111 N N 6.688 124.745 118.700 -1.071 0.000 2.531 111 N HA 0.346 5.086 4.740 0.000 0.000 0.268 111 N C -2.596 172.386 175.510 -0.881 0.000 1.023 111 N CA -1.851 50.764 53.050 -0.726 0.000 0.896 111 N CB 1.163 39.429 38.487 -0.368 0.000 1.233 111 N HN 0.414 nan 8.380 nan 0.000 0.512 112 P HA -0.206 nan 4.420 nan 0.000 0.214 112 P C 1.517 178.671 177.300 -0.243 0.000 1.169 112 P CA 1.092 63.960 63.100 -0.387 0.000 0.908 112 P CB 0.172 31.768 31.700 -0.174 0.000 0.791 113 L N -4.747 116.366 121.223 -0.184 0.000 2.650 113 L HA 0.290 4.631 4.340 0.000 0.000 0.235 113 L C 0.861 177.666 176.870 -0.108 0.000 1.149 113 L CA 0.955 55.726 54.840 -0.116 0.000 0.887 113 L CB -0.241 41.769 42.059 -0.082 0.000 1.021 113 L HN -0.110 nan 8.230 nan 0.000 0.441 114 S N 0.114 115.721 115.700 -0.154 0.000 2.589 114 S HA 0.342 4.812 4.470 0.000 0.000 0.210 114 S C -2.514 172.005 174.600 -0.136 0.000 0.803 114 S CA -0.750 57.392 58.200 -0.097 0.000 1.061 114 S CB -0.005 63.169 63.200 -0.044 0.000 1.637 114 S HN 0.098 nan 8.310 nan 0.000 0.462 115 P HA 0.145 nan 4.420 nan 0.000 0.262 115 P C -0.963 176.268 177.300 -0.115 0.000 1.182 115 P CA 0.305 63.204 63.100 -0.335 0.000 0.761 115 P CB -0.115 31.444 31.700 -0.236 0.000 0.795 116 Y N 2.702 122.993 120.300 -0.015 0.000 2.485 116 Y HA 0.726 5.277 4.550 0.000 0.000 0.345 116 Y C -2.610 173.385 175.900 0.158 0.000 0.998 116 Y CA -3.821 54.312 58.100 0.056 0.000 1.059 116 Y CB 0.060 38.549 38.460 0.048 0.000 1.234 116 Y HN 0.247 nan 8.280 nan 0.000 0.461 117 P HA 0.285 nan 4.420 nan 0.000 0.270 117 P C -1.075 176.457 177.300 0.386 0.000 1.223 117 P CA 0.295 63.502 63.100 0.179 0.000 0.785 117 P CB 0.853 32.623 31.700 0.117 0.000 0.923 118 F N -1.582 118.470 119.950 0.170 0.000 2.746 118 F HA 0.530 5.057 4.527 0.000 0.000 0.311 118 F C -2.216 173.673 175.800 0.148 0.000 1.135 118 F CA -1.298 56.822 58.000 0.200 0.000 0.954 118 F CB 0.427 39.586 39.000 0.264 0.000 1.276 118 F HN 0.070 nan 8.300 nan 0.000 0.440 119 V N 2.155 122.322 119.914 0.421 0.000 2.540 119 V HA 0.961 5.082 4.120 0.000 0.000 0.302 119 V C -0.320 176.046 176.094 0.453 0.000 1.035 119 V CA -0.157 62.328 62.300 0.309 0.000 0.873 119 V CB 1.132 33.071 31.823 0.193 0.000 0.992 119 V HN 1.346 nan 8.190 nan 0.000 0.428 120 A N 3.977 127.061 122.820 0.440 0.000 2.539 120 A HA 0.906 5.226 4.320 0.000 0.000 0.296 120 A C -1.454 176.303 177.584 0.289 0.000 1.073 120 A CA -0.583 51.674 52.037 0.366 0.000 0.700 120 A CB 2.220 21.410 19.000 0.317 0.000 1.296 120 A HN 0.617 nan 8.150 nan 0.000 0.405 121 V N 2.385 122.480 119.914 0.301 0.000 2.378 121 V HA 0.436 4.556 4.120 0.000 0.000 0.288 121 V C -0.089 176.023 176.094 0.029 0.000 1.016 121 V CA -0.331 62.089 62.300 0.200 0.000 0.840 121 V CB 1.233 33.268 31.823 0.353 0.000 0.994 121 V HN 1.019 nan 8.190 nan 0.000 0.431 122 E N 4.242 124.321 120.200 -0.202 0.000 2.212 122 E HA 0.658 5.008 4.350 0.000 0.000 0.270 122 E C -1.617 174.610 176.600 -0.621 0.000 0.956 122 E CA -0.747 55.440 56.400 -0.355 0.000 0.825 122 E CB 1.966 31.454 29.700 -0.353 0.000 1.167 122 E HN 0.407 nan 8.360 nan 0.000 0.400 123 F N 1.389 121.314 119.950 -0.042 0.000 2.564 123 F HA 0.216 4.743 4.527 0.000 0.000 0.368 123 F C -0.298 175.564 175.800 0.103 0.000 1.127 123 F CA -0.914 57.165 58.000 0.132 0.000 1.170 123 F CB 1.209 40.221 39.000 0.021 0.000 1.397 123 F HN 0.426 nan 8.300 nan 0.000 0.493 124 D N 1.518 121.972 120.400 0.090 0.000 2.317 124 D HA 0.131 4.771 4.640 0.000 0.000 0.252 124 D C 1.027 177.298 176.300 -0.050 0.000 1.174 124 D CA 0.302 54.330 54.000 0.046 0.000 0.866 124 D CB 1.545 42.216 40.800 -0.215 0.000 1.127 124 D HN 0.574 nan 8.370 nan 0.000 0.467 125 T N 0.767 115.399 114.554 0.129 0.000 2.985 125 T HA 0.163 4.514 4.350 0.000 0.000 0.254 125 T C 0.422 175.193 174.700 0.119 0.000 1.021 125 T CA -0.400 61.759 62.100 0.099 0.000 0.957 125 T CB 0.067 69.058 68.868 0.204 0.000 1.047 125 T HN 0.231 nan 8.240 nan 0.000 0.511 126 F N 2.211 122.147 119.950 -0.023 0.000 2.482 126 F HA 0.620 5.147 4.527 0.000 0.000 0.331 126 F C -0.058 175.658 175.800 -0.142 0.000 1.115 126 F CA -1.739 56.213 58.000 -0.080 0.000 0.955 126 F CB 1.709 40.654 39.000 -0.090 0.000 1.136 126 F HN -0.166 nan 8.300 nan 0.000 0.452 127 R N 5.126 125.026 120.500 -1.000 0.000 2.248 127 R HA 0.277 4.617 4.340 0.000 0.000 0.337 127 R C -0.771 175.010 176.300 -0.865 0.000 1.106 127 R CA -0.147 55.524 56.100 -0.716 0.000 0.959 127 R CB -0.216 29.767 30.300 -0.528 0.000 1.075 127 R HN 0.790 nan 8.270 nan 0.000 0.480 128 N N 0.109 118.415 118.700 -0.656 0.000 2.413 128 N HA 0.032 4.773 4.740 0.000 0.000 0.266 128 N C 1.186 176.208 175.510 -0.813 0.000 1.238 128 N CA 0.031 52.566 53.050 -0.859 0.000 0.972 128 N CB 0.921 38.340 38.487 -1.780 0.000 1.210 128 N HN 0.531 nan 8.380 nan 0.000 0.547 129 T N -2.646 111.490 114.554 -0.697 0.000 2.849 129 T HA -0.176 4.174 4.350 0.000 0.000 0.270 129 T C 1.155 175.738 174.700 -0.196 0.000 1.066 129 T CA 1.231 63.136 62.100 -0.325 0.000 1.130 129 T CB -0.458 68.335 68.868 -0.125 0.000 0.864 129 T HN 0.796 nan 8.240 nan 0.000 0.481 130 W N 1.116 122.391 121.300 -0.041 0.000 3.316 130 W HA 0.557 5.218 4.660 0.000 0.000 0.327 130 W C -0.869 175.634 176.519 -0.028 0.000 1.232 130 W CA -1.423 55.902 57.345 -0.033 0.000 1.805 130 W CB -0.179 29.262 29.460 -0.032 0.000 1.090 130 W HN -0.107 nan 8.180 nan 0.000 0.654 131 D N 2.442 122.726 120.400 -0.193 0.000 2.217 131 D HA 0.325 4.965 4.640 0.000 0.000 0.248 131 D C -1.959 174.289 176.300 -0.087 0.000 1.008 131 D CA -1.701 52.269 54.000 -0.049 0.000 0.914 131 D CB 1.816 42.597 40.800 -0.032 0.000 1.182 131 D HN -0.142 nan 8.370 nan 0.000 0.451 132 P HA 0.190 nan 4.420 nan 0.000 0.301 132 P C -0.446 176.812 177.300 -0.070 0.000 1.309 132 P CA -0.602 62.413 63.100 -0.141 0.000 0.782 132 P CB 0.936 32.506 31.700 -0.216 0.000 1.282 133 Q N -0.556 119.219 119.800 -0.041 0.000 2.369 133 Q HA 0.129 4.469 4.340 0.000 0.000 0.295 133 Q C 0.027 176.105 176.000 0.131 0.000 1.075 133 Q CA 0.597 56.398 55.803 -0.003 0.000 0.941 133 Q CB -0.211 28.517 28.738 -0.017 0.000 1.260 133 Q HN 0.295 nan 8.270 nan 0.000 0.417 134 I N -0.302 120.287 120.570 0.032 0.000 2.910 134 I HA 0.666 4.836 4.170 0.000 0.000 0.310 134 I C -2.476 173.543 176.117 -0.163 0.000 1.043 134 I CA -2.738 58.538 61.300 -0.040 0.000 1.053 134 I CB 0.815 38.733 38.000 -0.138 0.000 1.242 134 I HN 0.412 nan 8.210 nan 0.000 0.452 135 P HA 0.396 nan 4.420 nan 0.000 0.276 135 P C -1.319 175.652 177.300 -0.549 0.000 1.252 135 P CA -0.043 62.714 63.100 -0.571 0.000 0.802 135 P CB 0.429 31.541 31.700 -0.980 0.000 1.035 136 H N -1.144 117.796 119.070 -0.215 0.000 3.037 136 H HA 0.509 5.065 4.556 0.000 0.000 0.355 136 H C -1.270 174.269 175.328 0.352 0.000 1.263 136 H CA -0.926 55.177 56.048 0.091 0.000 1.129 136 H CB 0.581 30.375 29.762 0.054 0.000 1.861 136 H HN 0.151 nan 8.280 nan 0.000 0.546 137 I N 1.151 122.007 120.570 0.476 0.000 2.385 137 I HA 0.541 4.711 4.170 0.000 0.000 0.294 137 I C 0.507 176.713 176.117 0.149 0.000 0.988 137 I CA -0.391 60.970 61.300 0.102 0.000 1.265 137 I CB 1.849 39.857 38.000 0.015 0.000 1.388 137 I HN 0.769 nan 8.210 nan 0.000 0.480 138 G N 5.906 114.731 108.800 0.042 0.000 2.659 138 G HA2 0.704 4.664 3.960 0.000 0.000 0.296 138 G HA3 0.704 4.664 3.960 0.000 0.000 0.296 138 G C -1.215 173.726 174.900 0.068 0.000 1.369 138 G CA -0.516 44.652 45.100 0.115 0.000 0.937 138 G HN 0.450 nan 8.290 nan 0.000 0.485 139 I N 1.891 122.519 120.570 0.097 0.000 2.330 139 I HA 0.267 4.437 4.170 0.000 0.000 0.289 139 I C -0.986 175.205 176.117 0.124 0.000 1.001 139 I CA -0.721 60.649 61.300 0.116 0.000 1.193 139 I CB 1.678 39.747 38.000 0.115 0.000 1.345 139 I HN 0.243 nan 8.210 nan 0.000 0.461 140 D N 6.674 127.171 120.400 0.163 0.000 2.278 140 D HA 0.419 5.060 4.640 0.000 0.000 0.245 140 D C -0.590 175.769 176.300 0.099 0.000 1.052 140 D CA -0.249 53.852 54.000 0.168 0.000 0.834 140 D CB 2.868 43.853 40.800 0.309 0.000 1.194 140 D HN 0.032 nan 8.370 nan 0.000 0.481 141 V N 3.616 123.493 119.914 -0.062 0.000 2.376 141 V HA 0.201 4.321 4.120 0.000 0.000 0.287 141 V C 0.385 176.214 176.094 -0.442 0.000 1.015 141 V CA -0.800 61.374 62.300 -0.209 0.000 0.834 141 V CB 1.000 32.766 31.823 -0.096 0.000 1.001 141 V HN 0.544 nan 8.190 nan 0.000 0.428 142 N N 1.716 119.821 118.700 -0.992 0.000 2.857 142 N HA -0.188 4.553 4.740 0.000 0.000 0.242 142 N C 0.195 175.348 175.510 -0.594 0.000 0.983 142 N CA 1.810 54.285 53.050 -0.957 0.000 0.934 142 N CB -0.615 37.649 38.487 -0.371 0.000 1.115 142 N HN 0.859 nan 8.380 nan 0.000 0.593 143 S N -1.632 113.818 115.700 -0.418 0.000 2.588 143 S HA 0.486 4.956 4.470 0.000 0.000 0.269 143 S C -0.057 174.599 174.600 0.092 0.000 1.157 143 S CA -0.095 58.043 58.200 -0.103 0.000 0.824 143 S CB 1.848 64.932 63.200 -0.193 0.000 1.126 143 S HN 0.011 nan 8.310 nan 0.000 0.464 144 V N 2.979 122.860 119.914 -0.055 0.000 3.633 144 V HA 0.494 4.614 4.120 0.000 0.000 0.283 144 V C -0.124 175.899 176.094 -0.118 0.000 1.305 144 V CA 0.147 62.462 62.300 0.025 0.000 1.153 144 V CB -0.774 31.011 31.823 -0.063 0.000 0.950 144 V HN 0.670 nan 8.190 nan 0.000 0.432 145 I N 1.896 122.347 120.570 -0.199 0.000 2.268 145 I HA 0.222 4.392 4.170 0.000 0.000 0.290 145 I C 0.699 176.823 176.117 0.011 0.000 1.125 145 I CA -0.101 61.134 61.300 -0.109 0.000 1.236 145 I CB 0.390 38.298 38.000 -0.153 0.000 1.469 145 I HN 0.162 nan 8.210 nan 0.000 0.512 146 S N 2.801 118.557 115.700 0.094 0.000 2.571 146 S HA -0.088 4.382 4.470 0.000 0.000 0.298 146 S C 1.662 176.293 174.600 0.052 0.000 1.280 146 S CA 0.359 58.614 58.200 0.092 0.000 1.052 146 S CB 0.687 63.959 63.200 0.121 0.000 0.799 146 S HN 0.791 nan 8.310 nan 0.000 0.501 147 T N -0.345 114.238 114.554 0.047 0.000 2.978 147 T HA 0.158 4.508 4.350 0.000 0.000 0.262 147 T C 0.381 175.103 174.700 0.038 0.000 1.063 147 T CA 0.563 62.682 62.100 0.033 0.000 1.140 147 T CB 0.007 68.894 68.868 0.032 0.000 0.886 147 T HN 0.387 nan 8.240 nan 0.000 0.470 148 K N -0.013 120.417 120.400 0.051 0.000 2.498 148 K HA 0.677 4.997 4.320 0.000 0.000 0.254 148 K C -1.468 175.165 176.600 0.056 0.000 0.933 148 K CA -0.374 55.943 56.287 0.050 0.000 0.806 148 K CB 2.638 35.174 32.500 0.060 0.000 1.301 148 K HN 0.039 nan 8.250 nan 0.000 0.432 149 T N 1.024 115.602 114.554 0.041 0.000 2.916 149 T HA 0.640 4.990 4.350 0.000 0.000 0.305 149 T C -1.873 172.869 174.700 0.070 0.000 1.119 149 T CA -0.612 61.510 62.100 0.037 0.000 1.008 149 T CB 1.661 70.472 68.868 -0.094 0.000 1.129 149 T HN 0.282 nan 8.240 nan 0.000 0.480 150 V N 4.938 124.935 119.914 0.138 0.000 2.777 150 V HA 0.708 4.828 4.120 0.000 0.000 0.306 150 V C -2.595 173.650 176.094 0.251 0.000 1.112 150 V CA -2.301 60.106 62.300 0.179 0.000 0.917 150 V CB 2.685 34.633 31.823 0.208 0.000 1.018 150 V HN 0.687 nan 8.190 nan 0.000 0.426 151 P HA 0.465 nan 4.420 nan 0.000 0.276 151 P C -1.421 175.991 177.300 0.187 0.000 1.244 151 P CA -0.081 63.119 63.100 0.167 0.000 0.801 151 P CB 1.194 32.954 31.700 0.100 0.000 1.006 152 F N -2.309 117.591 119.950 -0.083 0.000 2.668 152 F HA 0.593 5.121 4.527 0.000 0.000 0.309 152 F C -1.322 174.368 175.800 -0.184 0.000 1.117 152 F CA -0.913 56.805 58.000 -0.470 0.000 0.951 152 F CB 0.776 39.213 39.000 -0.939 0.000 1.323 152 F HN 0.040 nan 8.300 nan 0.000 0.451 153 T N 3.932 118.519 114.554 0.055 0.000 2.749 153 T HA 0.495 4.846 4.350 0.000 0.000 0.287 153 T C -0.623 174.076 174.700 -0.001 0.000 0.970 153 T CA -0.363 61.745 62.100 0.013 0.000 0.980 153 T CB 1.131 70.051 68.868 0.086 0.000 0.924 153 T HN 0.733 nan 8.240 nan 0.000 0.456 154 L N 3.169 124.358 121.223 -0.057 0.000 2.417 154 L HA 0.364 4.704 4.340 0.000 0.000 0.268 154 L C 0.165 176.812 176.870 -0.371 0.000 1.158 154 L CA -0.124 54.650 54.840 -0.110 0.000 0.819 154 L CB 0.652 42.786 42.059 0.126 0.000 1.112 154 L HN 0.514 nan 8.230 nan 0.000 0.458 155 D N 3.497 123.526 120.400 -0.618 0.000 2.485 155 D HA 0.073 4.713 4.640 0.000 0.000 0.221 155 D C -0.293 175.957 176.300 -0.084 0.000 1.112 155 D CA -0.284 53.514 54.000 -0.337 0.000 0.911 155 D CB -0.117 40.499 40.800 -0.307 0.000 1.019 155 D HN 0.430 nan 8.370 nan 0.000 0.516 156 N N 2.788 121.459 118.700 -0.048 0.000 2.332 156 N HA 0.016 4.757 4.740 0.000 0.000 0.274 156 N C 1.357 176.874 175.510 0.011 0.000 1.351 156 N CA 1.627 54.677 53.050 -0.000 0.000 0.875 156 N CB 0.350 38.829 38.487 -0.014 0.000 1.140 156 N HN 0.759 nan 8.380 nan 0.000 0.489 157 G N 1.915 110.737 108.800 0.037 0.000 2.212 157 G HA2 -0.243 3.717 3.960 0.000 0.000 0.266 157 G HA3 -0.243 3.717 3.960 0.000 0.000 0.266 157 G C 0.611 175.539 174.900 0.046 0.000 0.978 157 G CA 0.555 45.675 45.100 0.032 0.000 0.632 157 G HN 0.887 nan 8.290 nan 0.000 0.537 158 G N -0.742 108.092 108.800 0.057 0.000 2.621 158 G HA2 0.575 4.535 3.960 0.000 0.000 0.271 158 G HA3 0.575 4.535 3.960 0.000 0.000 0.271 158 G C 0.102 175.054 174.900 0.087 0.000 1.236 158 G CA -0.536 44.605 45.100 0.069 0.000 0.958 158 G HN 0.603 nan 8.290 nan 0.000 0.512 159 I N 0.502 121.109 120.570 0.061 0.000 2.385 159 I HA 0.501 4.671 4.170 0.000 0.000 0.294 159 I C 0.425 176.478 176.117 -0.107 0.000 0.988 159 I CA -0.542 60.742 61.300 -0.027 0.000 1.265 159 I CB 1.829 39.809 38.000 -0.034 0.000 1.388 159 I HN 0.490 nan 8.210 nan 0.000 0.480 160 A N 6.037 128.591 122.820 -0.443 0.000 2.343 160 A HA 0.638 4.959 4.320 0.000 0.000 0.316 160 A C -0.964 176.151 177.584 -0.782 0.000 1.104 160 A CA -0.779 50.743 52.037 -0.857 0.000 0.768 160 A CB 0.836 18.866 19.000 -1.617 0.000 1.213 160 A HN 0.684 nan 8.150 nan 0.000 0.456 161 N N 1.075 119.407 118.700 -0.615 0.000 2.408 161 N HA 0.541 5.281 4.740 0.000 0.000 0.280 161 N C -1.026 174.178 175.510 -0.510 0.000 1.002 161 N CA -0.208 52.573 53.050 -0.449 0.000 0.907 161 N CB 1.959 40.280 38.487 -0.276 0.000 1.161 161 N HN 0.314 nan 8.380 nan 0.000 0.488 162 V N 1.669 121.241 119.914 -0.571 0.000 2.604 162 V HA 0.522 4.642 4.120 0.000 0.000 0.305 162 V C -0.177 175.639 176.094 -0.462 0.000 1.043 162 V CA -0.797 61.148 62.300 -0.591 0.000 0.888 162 V CB 2.282 33.499 31.823 -1.010 0.000 0.995 162 V HN 0.294 nan 8.190 nan 0.000 0.429 163 V N 5.635 125.390 119.914 -0.264 0.000 2.483 163 V HA 0.548 4.668 4.120 0.000 0.000 0.297 163 V C -0.543 175.478 176.094 -0.122 0.000 1.027 163 V CA -0.321 61.875 62.300 -0.174 0.000 0.855 163 V CB 1.830 33.573 31.823 -0.134 0.000 0.995 163 V HN 0.699 nan 8.190 nan 0.000 0.424 164 I N 4.584 125.101 120.570 -0.088 0.000 2.406 164 I HA 0.564 4.734 4.170 0.000 0.000 0.290 164 I C -0.321 175.710 176.117 -0.143 0.000 0.999 164 I CA -0.565 60.706 61.300 -0.047 0.000 1.124 164 I CB 1.897 39.949 38.000 0.085 0.000 1.289 164 I HN 0.502 nan 8.210 nan 0.000 0.441 165 K N 5.447 125.627 120.400 -0.367 0.000 2.378 165 K HA 0.481 4.801 4.320 0.000 0.000 0.252 165 K C -1.938 174.377 176.600 -0.475 0.000 0.931 165 K CA -0.710 55.254 56.287 -0.539 0.000 0.794 165 K CB 2.258 34.254 32.500 -0.840 0.000 1.181 165 K HN 0.480 nan 8.250 nan 0.000 0.425 166 Y N 2.446 122.345 120.300 -0.669 0.000 2.346 166 Y HA 0.282 4.832 4.550 0.000 0.000 0.332 166 Y C -1.511 174.214 175.900 -0.291 0.000 0.985 166 Y CA -1.055 56.729 58.100 -0.527 0.000 1.112 166 Y CB 1.480 39.344 38.460 -0.994 0.000 1.170 166 Y HN 0.658 nan 8.280 nan 0.000 0.447 167 D N 4.477 124.464 120.400 -0.689 0.000 2.392 167 D HA 0.468 5.108 4.640 0.000 0.000 0.228 167 D C 0.590 176.489 176.300 -0.667 0.000 1.074 167 D CA 0.192 53.907 54.000 -0.474 0.000 0.838 167 D CB 1.748 42.408 40.800 -0.233 0.000 1.067 167 D HN 0.691 nan 8.370 nan 0.000 0.511 168 A N 3.078 125.662 122.820 -0.393 0.000 1.933 168 A HA -0.154 4.166 4.320 0.000 0.000 0.218 168 A C 2.144 179.646 177.584 -0.136 0.000 1.175 168 A CA 1.887 53.809 52.037 -0.191 0.000 0.628 168 A CB -0.775 18.254 19.000 0.049 0.000 0.814 168 A HN 0.648 nan 8.150 nan 0.000 0.444 169 S N -0.252 115.375 115.700 -0.121 0.000 2.382 169 S HA -0.171 4.299 4.470 0.000 0.000 0.228 169 S C 1.802 176.344 174.600 -0.097 0.000 1.027 169 S CA 2.060 60.211 58.200 -0.082 0.000 0.991 169 S CB -1.115 62.045 63.200 -0.067 0.000 0.823 169 S HN 0.838 nan 8.310 nan 0.000 0.469 170 T N -2.001 112.466 114.554 -0.146 0.000 3.022 170 T HA 0.352 4.702 4.350 0.000 0.000 0.250 170 T C 0.521 175.138 174.700 -0.137 0.000 1.060 170 T CA 0.099 62.123 62.100 -0.128 0.000 1.013 170 T CB -0.497 68.290 68.868 -0.135 0.000 0.982 170 T HN 0.477 nan 8.240 nan 0.000 0.508 171 K N 0.644 120.908 120.400 -0.227 0.000 3.281 171 K HA -0.120 4.200 4.320 0.000 0.000 0.295 171 K C -0.547 175.981 176.600 -0.120 0.000 1.233 171 K CA 0.469 56.653 56.287 -0.173 0.000 0.866 171 K CB -2.182 30.325 32.500 0.011 0.000 1.265 171 K HN 0.551 nan 8.250 nan 0.000 0.482 172 I N 1.637 122.071 120.570 -0.228 0.000 2.342 172 I HA 0.155 4.325 4.170 0.000 0.000 0.291 172 I C 0.078 176.226 176.117 0.052 0.000 1.010 172 I CA -0.901 60.356 61.300 -0.072 0.000 1.308 172 I CB 0.787 38.709 38.000 -0.129 0.000 1.400 172 I HN 0.000 nan 8.210 nan 0.000 0.488 173 L N 8.697 130.058 121.223 0.231 0.000 2.276 173 L HA 0.407 4.747 4.340 0.000 0.000 0.286 173 L C -0.573 176.467 176.870 0.284 0.000 1.024 173 L CA 0.024 55.058 54.840 0.324 0.000 0.826 173 L CB 0.313 42.577 42.059 0.343 0.000 1.211 173 L HN 0.588 nan 8.230 nan 0.000 0.422 174 H N 3.113 122.209 119.070 0.044 0.000 2.538 174 H HA 0.755 5.311 4.556 0.000 0.000 0.353 174 H C -0.902 174.457 175.328 0.051 0.000 1.109 174 H CA -1.315 54.755 56.048 0.037 0.000 1.192 174 H CB 1.793 31.556 29.762 0.001 0.000 1.555 174 H HN 0.446 nan 8.280 nan 0.000 0.518 175 V N 2.983 122.982 119.914 0.142 0.000 2.680 175 V HA 0.682 4.802 4.120 0.000 0.000 0.309 175 V C -1.271 174.880 176.094 0.094 0.000 1.052 175 V CA -0.628 61.728 62.300 0.092 0.000 0.908 175 V CB 1.716 33.626 31.823 0.144 0.000 1.001 175 V HN 0.693 nan 8.190 nan 0.000 0.431 176 V N 6.514 126.454 119.914 0.043 0.000 2.656 176 V HA 0.617 4.737 4.120 0.000 0.000 0.307 176 V C -0.707 175.376 176.094 -0.017 0.000 1.051 176 V CA -0.577 61.740 62.300 0.028 0.000 0.893 176 V CB 1.568 33.384 31.823 -0.012 0.000 0.999 176 V HN 0.954 nan 8.190 nan 0.000 0.426 177 L N 6.244 127.470 121.223 0.005 0.000 2.349 177 L HA 0.844 5.184 4.340 0.000 0.000 0.278 177 L C -0.936 175.836 176.870 -0.163 0.000 0.996 177 L CA -0.086 54.675 54.840 -0.132 0.000 0.825 177 L CB 1.832 43.850 42.059 -0.067 0.000 1.243 177 L HN 0.439 nan 8.230 nan 0.000 0.412 178 V N 5.334 125.027 119.914 -0.369 0.000 2.638 178 V HA 0.485 4.605 4.120 0.000 0.000 0.306 178 V C -0.945 174.885 176.094 -0.441 0.000 1.052 178 V CA -0.346 61.792 62.300 -0.270 0.000 0.885 178 V CB 1.777 33.502 31.823 -0.164 0.000 0.999 178 V HN 0.532 nan 8.190 nan 0.000 0.424 179 F N 6.082 126.028 119.950 -0.006 0.000 2.307 179 F HA 0.416 4.943 4.527 0.000 0.000 0.369 179 F C -1.124 174.664 175.800 -0.020 0.000 1.076 179 F CA -2.254 55.733 58.000 -0.023 0.000 1.149 179 F CB 1.580 40.615 39.000 0.059 0.000 1.410 179 F HN 0.366 nan 8.300 nan 0.000 0.481 180 P HA -0.185 nan 4.420 nan 0.000 0.217 180 P C 1.341 178.677 177.300 0.061 0.000 1.148 180 P CA 1.362 64.487 63.100 0.042 0.000 0.828 180 P CB 0.369 32.068 31.700 -0.002 0.000 0.783 181 S N -0.388 115.362 115.700 0.083 0.000 2.406 181 S HA 0.024 4.494 4.470 0.000 0.000 0.228 181 S C 1.901 176.538 174.600 0.061 0.000 1.020 181 S CA 0.858 59.094 58.200 0.060 0.000 0.965 181 S CB -0.581 62.651 63.200 0.054 0.000 0.798 181 S HN 0.183 nan 8.310 nan 0.000 0.488 182 L N -0.052 121.229 121.223 0.097 0.000 2.513 182 L HA 0.296 4.636 4.340 0.000 0.000 0.222 182 L C 1.756 178.675 176.870 0.081 0.000 1.096 182 L CA 0.412 55.301 54.840 0.083 0.000 0.857 182 L CB -0.448 41.666 42.059 0.092 0.000 1.026 182 L HN 0.442 nan 8.230 nan 0.000 0.469 183 G N 1.198 110.050 108.800 0.087 0.000 2.155 183 G HA2 -0.302 3.658 3.960 0.000 0.000 0.257 183 G HA3 -0.302 3.658 3.960 0.000 0.000 0.257 183 G C 0.438 175.361 174.900 0.038 0.000 0.983 183 G CA 0.559 45.688 45.100 0.049 0.000 0.676 183 G HN 0.420 nan 8.290 nan 0.000 0.528 184 T N -0.921 113.691 114.554 0.097 0.000 2.910 184 T HA 0.698 5.048 4.350 0.000 0.000 0.293 184 T C 0.170 174.829 174.700 -0.069 0.000 1.015 184 T CA -0.472 61.638 62.100 0.016 0.000 1.094 184 T CB 2.191 71.164 68.868 0.174 0.000 0.968 184 T HN 0.585 nan 8.240 nan 0.000 0.521 185 I N 2.274 122.645 120.570 -0.332 0.000 2.499 185 I HA 0.403 4.573 4.170 0.000 0.000 0.288 185 I C -1.299 174.535 176.117 -0.471 0.000 1.048 185 I CA -1.157 59.985 61.300 -0.263 0.000 1.062 185 I CB 1.730 39.648 38.000 -0.137 0.000 1.238 185 I HN 0.662 nan 8.210 nan 0.000 0.426 186 Y N 3.049 123.389 120.300 0.067 0.000 2.409 186 Y HA 0.625 5.175 4.550 0.000 0.000 0.343 186 Y C 0.272 176.214 175.900 0.070 0.000 0.973 186 Y CA -0.811 57.350 58.100 0.103 0.000 1.064 186 Y CB 2.371 40.931 38.460 0.166 0.000 1.207 186 Y HN 0.401 nan 8.280 nan 0.000 0.452 187 T N 4.534 119.214 114.554 0.209 0.000 2.893 187 T HA 0.762 5.112 4.350 0.000 0.000 0.293 187 T C -1.617 173.173 174.700 0.150 0.000 1.027 187 T CA -0.548 61.641 62.100 0.148 0.000 0.988 187 T CB 0.915 69.839 68.868 0.093 0.000 1.043 187 T HN 0.683 nan 8.240 nan 0.000 0.461 188 I N 2.714 123.366 120.570 0.138 0.000 2.841 188 I HA 0.766 4.936 4.170 0.000 0.000 0.298 188 I C -1.654 174.538 176.117 0.125 0.000 1.304 188 I CA -0.623 60.752 61.300 0.124 0.000 1.019 188 I CB 1.815 39.891 38.000 0.126 0.000 1.282 188 I HN 0.900 nan 8.210 nan 0.000 0.432 189 A N 4.453 127.335 122.820 0.104 0.000 2.587 189 A HA 0.837 5.157 4.320 0.000 0.000 0.293 189 A C -1.904 175.731 177.584 0.085 0.000 1.087 189 A CA -0.369 51.733 52.037 0.109 0.000 0.692 189 A CB 2.048 21.093 19.000 0.076 0.000 1.291 189 A HN 0.691 nan 8.150 nan 0.000 0.407 190 D N -0.624 119.833 120.400 0.096 0.000 2.671 190 D HA 0.473 5.113 4.640 0.000 0.000 0.273 190 D C -1.457 174.898 176.300 0.090 0.000 1.264 190 D CA -0.300 53.747 54.000 0.079 0.000 0.788 190 D CB 1.207 42.057 40.800 0.083 0.000 1.324 190 D HN 0.464 nan 8.370 nan 0.000 0.424 191 I N 1.329 121.941 120.570 0.071 0.000 2.331 191 I HA 0.459 4.629 4.170 0.000 0.000 0.292 191 I C -0.472 175.708 176.117 0.104 0.000 0.998 191 I CA -0.638 60.708 61.300 0.076 0.000 1.267 191 I CB 1.346 39.368 38.000 0.038 0.000 1.386 191 I HN 0.055 nan 8.210 nan 0.000 0.476 192 V N 4.930 124.948 119.914 0.173 0.000 2.686 192 V HA 0.276 4.396 4.120 0.000 0.000 0.306 192 V C -0.688 175.522 176.094 0.193 0.000 1.065 192 V CA -0.696 61.698 62.300 0.158 0.000 0.894 192 V CB 2.233 34.151 31.823 0.158 0.000 1.004 192 V HN 0.602 nan 8.190 nan 0.000 0.424 193 D N 3.801 124.254 120.400 0.088 0.000 2.485 193 D HA 0.378 5.018 4.640 0.000 0.000 0.221 193 D C 1.117 177.405 176.300 -0.020 0.000 1.112 193 D CA -0.177 53.857 54.000 0.057 0.000 0.911 193 D CB 1.334 42.131 40.800 -0.004 0.000 1.019 193 D HN 0.469 nan 8.370 nan 0.000 0.516 194 L N 2.787 123.996 121.223 -0.023 0.000 2.043 194 L HA -0.200 4.140 4.340 0.000 0.000 0.212 194 L C 2.489 179.245 176.870 -0.190 0.000 1.075 194 L CA 1.113 55.903 54.840 -0.084 0.000 0.752 194 L CB -0.319 41.687 42.059 -0.089 0.000 0.891 194 L HN 0.354 nan 8.230 nan 0.000 0.432 195 K N -0.101 120.067 120.400 -0.387 0.000 2.218 195 K HA -0.270 4.050 4.320 0.000 0.000 0.205 195 K C 2.145 178.368 176.600 -0.628 0.000 1.046 195 K CA 1.559 57.275 56.287 -0.952 0.000 0.933 195 K CB 0.084 32.068 32.500 -0.860 0.000 0.728 195 K HN 0.148 nan 8.250 nan 0.000 0.454 196 Q N -0.257 119.362 119.800 -0.302 0.000 2.354 196 Q HA -0.031 4.309 4.340 0.000 0.000 0.203 196 Q C 1.601 177.553 176.000 -0.080 0.000 0.933 196 Q CA 0.796 56.499 55.803 -0.165 0.000 0.901 196 Q CB 0.679 29.353 28.738 -0.108 0.000 1.007 196 Q HN 0.309 nan 8.270 nan 0.000 0.495 197 V N -2.805 117.074 119.914 -0.058 0.000 3.484 197 V HA 0.392 4.513 4.120 0.000 0.000 0.252 197 V C 0.254 176.386 176.094 0.063 0.000 1.282 197 V CA 0.027 62.325 62.300 -0.004 0.000 1.104 197 V CB 0.373 32.182 31.823 -0.022 0.000 0.868 197 V HN 0.050 nan 8.190 nan 0.000 0.457 198 L N 2.077 123.362 121.223 0.105 0.000 2.322 198 L HA 0.639 4.979 4.340 0.000 0.000 0.269 198 L C -2.357 174.761 176.870 0.414 0.000 1.012 198 L CA -2.167 52.801 54.840 0.212 0.000 0.815 198 L CB 2.047 44.227 42.059 0.201 0.000 1.295 198 L HN 0.042 nan 8.230 nan 0.000 0.438 199 P HA 0.151 nan 4.420 nan 0.000 0.277 199 P C -0.214 177.206 177.300 0.200 0.000 1.271 199 P CA -0.389 62.891 63.100 0.300 0.000 0.795 199 P CB 0.882 32.654 31.700 0.119 0.000 1.101 200 E N -0.624 119.392 120.200 -0.306 0.000 2.110 200 E HA -0.053 4.297 4.350 0.000 0.000 0.193 200 E C 0.278 176.765 176.600 -0.188 0.000 0.988 200 E CA 1.138 57.151 56.400 -0.645 0.000 0.804 200 E CB -0.086 29.146 29.700 -0.781 0.000 0.745 200 E HN 0.308 nan 8.360 nan 0.000 0.458 201 S N 0.190 115.831 115.700 -0.098 0.000 2.472 201 S HA 0.452 4.923 4.470 0.000 0.000 0.303 201 S C -0.427 174.170 174.600 -0.004 0.000 1.099 201 S CA -0.814 57.364 58.200 -0.038 0.000 1.077 201 S CB 1.849 65.017 63.200 -0.054 0.000 1.031 201 S HN 0.159 nan 8.310 nan 0.000 0.487 202 V N 1.385 121.299 119.914 -0.000 0.000 3.182 202 V HA 0.688 4.809 4.120 0.000 0.000 0.308 202 V C -1.055 174.997 176.094 -0.070 0.000 1.240 202 V CA -1.149 61.139 62.300 -0.020 0.000 1.063 202 V CB 1.818 33.644 31.823 0.005 0.000 1.076 202 V HN 0.791 nan 8.190 nan 0.000 0.446 203 N N -0.400 118.226 118.700 -0.123 0.000 2.370 203 N HA 0.790 5.530 4.740 0.000 0.000 0.303 203 N C -1.022 174.280 175.510 -0.346 0.000 1.103 203 N CA -0.689 52.251 53.050 -0.183 0.000 0.848 203 N CB 2.367 40.747 38.487 -0.178 0.000 1.235 203 N HN 0.933 nan 8.380 nan 0.000 0.496 204 V N -1.233 118.460 119.914 -0.368 0.000 2.769 204 V HA 1.054 5.174 4.120 0.000 0.000 0.312 204 V C 0.318 176.062 176.094 -0.584 0.000 1.061 204 V CA -0.369 61.582 62.300 -0.582 0.000 0.931 204 V CB 1.069 32.633 31.823 -0.431 0.000 1.010 204 V HN 0.831 nan 8.190 nan 0.000 0.433 205 G N 1.866 109.963 108.800 -1.172 0.000 2.348 205 G HA2 0.569 4.529 3.960 0.000 0.000 0.296 205 G HA3 0.569 4.529 3.960 0.000 0.000 0.296 205 G C -1.909 172.204 174.900 -1.312 0.000 1.258 205 G CA -0.689 43.760 45.100 -1.085 0.000 0.868 205 G HN 0.768 nan 8.290 nan 0.000 0.488 206 F N -0.182 119.575 119.950 -0.323 0.000 2.598 206 F HA 0.875 5.402 4.527 0.000 0.000 0.327 206 F C 0.543 176.399 175.800 0.094 0.000 1.057 206 F CA -0.814 57.108 58.000 -0.130 0.000 0.957 206 F CB 2.636 41.427 39.000 -0.347 0.000 1.278 206 F HN 0.560 nan 8.300 nan 0.000 0.484 207 S N 0.448 116.256 115.700 0.181 0.000 2.535 207 S HA 0.866 5.336 4.470 0.000 0.000 0.272 207 S C -1.535 173.030 174.600 -0.058 0.000 1.149 207 S CA -0.299 57.898 58.200 -0.005 0.000 0.888 207 S CB 1.327 64.378 63.200 -0.248 0.000 1.110 207 S HN 1.093 nan 8.310 nan 0.000 0.463 208 A N 1.960 124.733 122.820 -0.079 0.000 2.593 208 A HA 1.049 5.369 4.320 0.000 0.000 0.290 208 A C -0.969 176.542 177.584 -0.122 0.000 1.126 208 A CA -0.212 51.711 52.037 -0.191 0.000 0.695 208 A CB 1.326 20.114 19.000 -0.353 0.000 1.290 208 A HN 1.862 nan 8.150 nan 0.000 0.414 209 A N -0.205 122.509 122.820 -0.176 0.000 2.604 209 A HA 0.859 5.179 4.320 0.000 0.000 0.295 209 A C -0.230 177.389 177.584 0.058 0.000 1.067 209 A CA 0.200 52.218 52.037 -0.032 0.000 0.683 209 A CB 0.864 19.849 19.000 -0.024 0.000 1.281 209 A HN 2.057 nan 8.150 nan 0.000 0.407 210 T N -0.846 113.776 114.554 0.112 0.000 2.919 210 T HA 0.732 5.082 4.350 0.000 0.000 0.282 210 T C 0.837 175.572 174.700 0.058 0.000 1.020 210 T CA -0.115 62.089 62.100 0.174 0.000 0.994 210 T CB 0.932 69.927 68.868 0.212 0.000 1.180 210 T HN 1.932 nan 8.240 nan 0.000 0.566 211 G N 0.535 109.389 108.800 0.089 0.000 2.257 211 G HA2 0.169 4.129 3.960 0.000 0.000 0.235 211 G HA3 0.169 4.129 3.960 0.000 0.000 0.235 211 G C -0.161 174.713 174.900 -0.042 0.000 1.225 211 G CA -0.162 44.948 45.100 0.016 0.000 0.878 211 G HN 0.859 nan 8.290 nan 0.000 0.505 212 D N 2.470 122.788 120.400 -0.138 0.000 2.255 212 D HA 0.163 4.804 4.640 0.000 0.000 0.249 212 D C -1.244 174.940 176.300 -0.194 0.000 1.078 212 D CA -1.740 52.145 54.000 -0.191 0.000 0.896 212 D CB 1.959 42.665 40.800 -0.156 0.000 1.194 212 D HN 0.026 nan 8.370 nan 0.000 0.429 213 P HA -0.168 nan 4.420 nan 0.000 0.217 213 P C 1.386 178.665 177.300 -0.036 0.000 1.148 213 P CA 1.247 64.093 63.100 -0.424 0.000 0.828 213 P CB 0.069 31.455 31.700 -0.524 0.000 0.783 214 S N -1.277 114.390 115.700 -0.056 0.000 2.465 214 S HA -0.098 4.373 4.470 0.000 0.000 0.241 214 S C 2.119 176.742 174.600 0.039 0.000 1.000 214 S CA 1.332 59.531 58.200 -0.001 0.000 0.964 214 S CB -1.713 61.478 63.200 -0.015 0.000 0.763 214 S HN 0.246 nan 8.310 nan 0.000 0.512 215 G N 0.854 109.686 108.800 0.054 0.000 2.712 215 G HA2 0.121 4.082 3.960 0.000 0.000 0.212 215 G HA3 0.121 4.082 3.960 0.000 0.000 0.212 215 G C 0.440 175.434 174.900 0.157 0.000 1.142 215 G CA -0.206 44.948 45.100 0.090 0.000 0.789 215 G HN 0.534 nan 8.290 nan 0.000 0.535 216 K N -0.574 119.958 120.400 0.219 0.000 3.035 216 K HA -0.151 4.169 4.320 0.000 0.000 0.262 216 K C -0.620 176.052 176.600 0.119 0.000 1.024 216 K CA 0.708 57.126 56.287 0.218 0.000 0.748 216 K CB -0.767 31.805 32.500 0.120 0.000 1.247 216 K HN 0.324 nan 8.250 nan 0.000 0.482 217 Q N 0.051 119.944 119.800 0.154 0.000 2.337 217 Q HA 0.207 4.547 4.340 0.000 0.000 0.260 217 Q C 0.316 176.258 176.000 -0.096 0.000 0.982 217 Q CA -0.299 55.491 55.803 -0.021 0.000 0.734 217 Q CB 1.470 30.210 28.738 0.003 0.000 1.272 217 Q HN 0.164 nan 8.270 nan 0.000 0.461 218 R N 0.703 120.918 120.500 -0.475 0.000 2.235 218 R HA 0.009 4.349 4.340 0.000 0.000 0.213 218 R C 0.946 177.062 176.300 -0.307 0.000 1.059 218 R CA 0.673 56.324 56.100 -0.748 0.000 0.997 218 R CB 0.383 30.077 30.300 -1.010 0.000 0.884 218 R HN 0.380 nan 8.270 nan 0.000 0.462 219 N N 0.884 119.435 118.700 -0.247 0.000 2.494 219 N HA -0.014 4.726 4.740 0.000 0.000 0.182 219 N C 0.111 175.711 175.510 0.151 0.000 1.076 219 N CA 0.449 53.440 53.050 -0.099 0.000 0.908 219 N CB 0.267 38.614 38.487 -0.235 0.000 0.967 219 N HN 0.095 nan 8.380 nan 0.000 0.449 220 A N 0.823 123.709 122.820 0.111 0.000 3.030 220 A HA 0.285 4.605 4.320 0.000 0.000 0.273 220 A C 0.573 178.297 177.584 0.233 0.000 1.841 220 A CA 0.255 52.411 52.037 0.199 0.000 1.479 220 A CB -0.562 18.566 19.000 0.213 0.000 1.048 220 A HN 0.106 nan 8.150 nan 0.000 0.612 221 T N 0.200 114.898 114.554 0.239 0.000 2.739 221 T HA 0.642 4.992 4.350 0.000 0.000 0.303 221 T C -1.438 173.321 174.700 0.099 0.000 1.389 221 T CA 0.065 62.288 62.100 0.204 0.000 1.001 221 T CB 1.271 70.288 68.868 0.248 0.000 1.436 221 T HN 0.898 nan 8.240 nan 0.000 0.500 222 E N -0.591 119.603 120.200 -0.010 0.000 2.421 222 E HA 0.461 4.811 4.350 0.000 0.000 0.278 222 E C -1.306 175.089 176.600 -0.343 0.000 1.141 222 E CA -1.165 55.136 56.400 -0.165 0.000 0.880 222 E CB 0.361 29.977 29.700 -0.139 0.000 1.381 222 E HN 0.744 nan 8.360 nan 0.000 0.436 223 T N -1.648 112.699 114.554 -0.345 0.000 2.918 223 T HA 0.538 4.888 4.350 0.000 0.000 0.283 223 T C -0.476 173.900 174.700 -0.539 0.000 1.001 223 T CA -0.520 61.390 62.100 -0.316 0.000 1.041 223 T CB 0.650 69.441 68.868 -0.128 0.000 1.028 223 T HN 0.589 nan 8.240 nan 0.000 0.511 224 H N 0.253 119.331 119.070 0.015 0.000 2.490 224 H HA 0.341 4.897 4.556 0.000 0.000 0.230 224 H C -1.118 174.182 175.328 -0.047 0.000 1.417 224 H CA -0.886 55.151 56.048 -0.018 0.000 1.449 224 H CB 0.297 30.041 29.762 -0.029 0.000 1.649 224 H HN 0.569 nan 8.280 nan 0.000 0.519 225 D N 2.095 122.532 120.400 0.062 0.000 2.175 225 D HA 0.237 4.878 4.640 0.000 0.000 0.248 225 D C 0.229 176.543 176.300 0.024 0.000 1.047 225 D CA -0.433 53.581 54.000 0.023 0.000 0.883 225 D CB 2.122 42.948 40.800 0.044 0.000 1.180 225 D HN 0.289 nan 8.370 nan 0.000 0.438 226 I N 2.681 123.201 120.570 -0.083 0.000 2.362 226 I HA 0.074 4.244 4.170 0.000 0.000 0.289 226 I C 0.988 177.217 176.117 0.187 0.000 0.994 226 I CA -0.527 60.722 61.300 -0.086 0.000 1.158 226 I CB 1.725 39.406 38.000 -0.532 0.000 1.315 226 I HN 0.201 nan 8.210 nan 0.000 0.451 227 L N 3.947 125.315 121.223 0.243 0.000 2.249 227 L HA 0.139 4.479 4.340 0.000 0.000 0.207 227 L C 0.939 177.965 176.870 0.260 0.000 1.090 227 L CA 0.912 55.903 54.840 0.252 0.000 0.802 227 L CB -0.878 41.261 42.059 0.134 0.000 0.947 227 L HN 0.751 nan 8.230 nan 0.000 0.453 228 S N -2.990 112.899 115.700 0.315 0.000 2.588 228 S HA 0.556 5.026 4.470 0.000 0.000 0.269 228 S C -2.009 172.938 174.600 0.579 0.000 1.157 228 S CA -0.744 57.599 58.200 0.239 0.000 0.824 228 S CB 2.476 65.761 63.200 0.142 0.000 1.126 228 S HN 0.126 nan 8.310 nan 0.000 0.464 229 W N 1.993 123.512 121.300 0.365 0.000 3.775 229 W HA 0.612 5.272 4.660 0.000 0.000 0.315 229 W C -1.479 175.315 176.519 0.459 0.000 1.169 229 W CA -0.349 57.334 57.345 0.563 0.000 1.266 229 W CB 1.251 31.223 29.460 0.854 0.000 1.269 229 W HN 1.199 nan 8.180 nan 0.000 0.471 230 S N 4.762 120.638 115.700 0.293 0.000 2.513 230 S HA 0.888 5.358 4.470 0.000 0.000 0.299 230 S C -1.499 172.916 174.600 -0.308 0.000 1.087 230 S CA -0.600 57.523 58.200 -0.129 0.000 1.012 230 S CB 2.517 65.680 63.200 -0.062 0.000 1.044 230 S HN 0.622 nan 8.310 nan 0.000 0.485 231 F N 1.334 120.705 119.950 -0.965 0.000 2.581 231 F HA 0.711 5.238 4.527 0.000 0.000 0.311 231 F C -0.732 174.596 175.800 -0.788 0.000 1.113 231 F CA -0.099 57.319 58.000 -0.970 0.000 0.935 231 F CB 2.085 40.078 39.000 -1.679 0.000 1.232 231 F HN 0.822 nan 8.300 nan 0.000 0.445 232 S N 4.196 119.246 115.700 -1.085 0.000 2.548 232 S HA 0.924 5.394 4.470 0.000 0.000 0.276 232 S C -1.570 172.643 174.600 -0.645 0.000 1.129 232 S CA -0.104 57.719 58.200 -0.628 0.000 0.931 232 S CB 1.392 64.382 63.200 -0.350 0.000 1.068 232 S HN 1.238 nan 8.310 nan 0.000 0.480 233 A N 2.685 125.355 122.820 -0.249 0.000 2.475 233 A HA 0.859 5.179 4.320 0.000 0.000 0.301 233 A C -0.873 176.742 177.584 0.052 0.000 1.059 233 A CA -0.650 51.375 52.037 -0.020 0.000 0.710 233 A CB 1.965 21.074 19.000 0.182 0.000 1.288 233 A HN 0.727 nan 8.150 nan 0.000 0.408 234 S N 1.080 116.834 115.700 0.089 0.000 2.647 234 S HA 0.558 5.029 4.470 0.000 0.000 0.300 234 S C -1.093 173.571 174.600 0.108 0.000 1.129 234 S CA -0.302 57.943 58.200 0.075 0.000 1.029 234 S CB 0.984 64.208 63.200 0.040 0.000 1.007 234 S HN 0.603 nan 8.310 nan 0.000 0.484 235 L N 5.924 127.208 121.223 0.101 0.000 2.324 235 L HA 0.411 4.751 4.340 0.000 0.000 0.274 235 L C -1.482 175.438 176.870 0.082 0.000 1.012 235 L CA -2.139 52.768 54.840 0.112 0.000 0.859 235 L CB 2.029 44.159 42.059 0.119 0.000 1.224 235 L HN 0.477 nan 8.230 nan 0.000 0.429 236 P HA 0.019 nan 4.420 nan 0.000 0.223 236 P C 0.525 177.860 177.300 0.059 0.000 1.151 236 P CA 0.477 63.612 63.100 0.058 0.000 0.787 236 P CB 0.621 32.351 31.700 0.051 0.000 0.788 237 G N 0.000 108.845 108.800 0.076 0.000 5.446 237 G HA2 0.000 3.960 3.960 0.000 0.000 0.244 237 G HA3 0.000 3.960 3.960 0.000 0.000 0.244 237 G CA 0.000 45.143 45.100 0.072 0.000 0.502 237 G HN 0.000 nan 8.290 nan 0.000 0.925