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 1b23_1_P DATA FIRST_RESID 1 DATA SEQUENCE AKGEFIRTKP HVNVGTIGHV DHGKTTLTAA LTYVAAAENP NVEVKDYGDI DATA SEQUENCE DKAPEERARG ITINTAHVEY ETAKRHYSHV DCPGHADYIK NMITGAAQMD DATA SEQUENCE GAILVVSAAD GPMPQTREHI LLARQVGVPY IVVFMNKVDM VDDPELLDLV DATA SEQUENCE EMEVRDLLNQ YEFPGDEVPV IRGSALLALE EMHKNPKTKR GENEWVDKIW DATA SEQUENCE ELLDAIDEYI PTPVRDVDKP FLMPVEDVFT ITGRGTVATG RIERGKVKVG DATA SEQUENCE DEVEIVGLAP ETRKTVVTGV EMHRKTLQEG IAGDNVGLLL RGVSREEVER DATA SEQUENCE GQVLAKPGSI TPHTKFEASV YILKKEEGGR HTGFFTGYRP QFYFRTTDVT DATA SEQUENCE GVVRLPQGVE MVMPGDNVTF TVELIKPVAL EEGLRFAIRE GGRTVGAGVV DATA SEQUENCE TKILE 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 A HA 0.000 nan 4.320 nan 0.000 0.244 1 A C 0.000 177.582 177.584 -0.003 0.000 1.274 1 A CA 0.000 52.035 52.037 -0.004 0.000 0.836 1 A CB 0.000 18.997 19.000 -0.004 0.000 0.831 2 K N -1.579 118.819 120.400 -0.002 0.000 3.097 2 K HA 0.135 4.444 4.320 -0.018 0.000 0.382 2 K C 0.330 176.933 176.600 0.004 0.000 1.344 2 K CA 1.186 57.473 56.287 0.000 0.000 1.765 2 K CB -1.064 31.436 32.500 -0.000 0.000 1.430 2 K HN 2.155 nan 8.250 nan 0.000 0.336 3 G N 2.438 111.242 108.800 0.006 0.000 3.220 3 G HA2 0.063 4.013 3.960 -0.018 0.000 0.636 3 G HA3 0.063 4.013 3.960 -0.018 0.000 0.636 3 G C -1.269 173.645 174.900 0.023 0.000 1.226 3 G CA -0.080 45.025 45.100 0.008 0.000 1.177 3 G HN 0.403 nan 8.290 nan 0.000 0.527 4 E N 2.033 122.243 120.200 0.016 0.000 2.231 4 E HA 0.666 5.005 4.350 -0.018 0.000 0.277 4 E C -0.747 175.882 176.600 0.049 0.000 0.999 4 E CA -1.236 55.187 56.400 0.038 0.000 0.827 4 E CB 1.864 31.575 29.700 0.019 0.000 1.101 4 E HN 0.419 nan 8.360 nan 0.000 0.393 5 F N 4.019 123.931 119.950 -0.065 0.000 2.439 5 F HA 0.303 4.820 4.527 -0.017 0.000 0.356 5 F C -0.488 175.257 175.800 -0.092 0.000 1.161 5 F CA -0.611 57.330 58.000 -0.099 0.000 1.151 5 F CB 0.127 39.048 39.000 -0.132 0.000 1.222 5 F HN 0.415 nan 8.300 nan 0.000 0.558 6 I N 6.635 127.039 120.570 -0.276 0.000 2.441 6 I HA 0.208 4.368 4.170 -0.018 0.000 0.287 6 I C 0.684 176.648 176.117 -0.255 0.000 1.049 6 I CA -0.467 60.728 61.300 -0.174 0.000 1.381 6 I CB 0.978 38.886 38.000 -0.153 0.000 1.409 6 I HN 0.431 nan 8.210 nan 0.000 0.523 7 R N 4.445 124.917 120.500 -0.046 0.000 4.792 7 R HA 0.076 4.406 4.340 -0.018 0.000 0.205 7 R C 0.912 177.194 176.300 -0.029 0.000 1.875 7 R CA -0.105 56.004 56.100 0.015 0.000 1.588 7 R CB -0.523 29.835 30.300 0.097 0.000 1.401 7 R HN 0.695 nan 8.270 nan 0.000 0.834 8 T N 0.809 115.301 114.554 -0.102 0.000 2.720 8 T HA -0.182 4.157 4.350 -0.018 0.000 0.268 8 T C 0.829 175.517 174.700 -0.021 0.000 1.037 8 T CA 1.457 63.517 62.100 -0.066 0.000 1.144 8 T CB 0.034 68.845 68.868 -0.095 0.000 0.864 8 T HN 0.478 nan 8.240 nan 0.000 0.444 9 K N 0.923 121.320 120.400 -0.006 0.000 2.443 9 K HA 0.570 4.880 4.320 -0.018 0.000 0.251 9 K C -3.516 173.130 176.600 0.076 0.000 0.972 9 K CA -2.548 53.758 56.287 0.032 0.000 0.833 9 K CB 1.368 33.888 32.500 0.033 0.000 1.317 9 K HN -0.224 nan 8.250 nan 0.000 0.441 10 P HA -0.036 nan 4.420 nan 0.000 0.265 10 P C -1.180 176.184 177.300 0.108 0.000 1.193 10 P CA 0.190 63.337 63.100 0.079 0.000 0.765 10 P CB 0.196 31.915 31.700 0.031 0.000 0.823 11 H N 2.827 121.952 119.070 0.091 0.000 2.489 11 H HA 0.563 5.108 4.556 -0.018 0.000 0.322 11 H C -1.034 174.329 175.328 0.058 0.000 1.091 11 H CA -0.478 55.653 56.048 0.138 0.000 1.291 11 H CB 0.610 30.529 29.762 0.262 0.000 1.436 11 H HN 0.041 nan 8.280 nan 0.000 0.480 12 V N 5.443 124.952 119.914 -0.674 0.000 2.789 12 V HA 0.265 4.374 4.120 -0.018 0.000 0.311 12 V C -0.420 175.442 176.094 -0.386 0.000 1.073 12 V CA -1.179 60.864 62.300 -0.428 0.000 0.921 12 V CB 2.142 33.928 31.823 -0.061 0.000 1.009 12 V HN 0.877 nan 8.190 nan 0.000 0.426 13 N N 2.455 121.031 118.700 -0.206 0.000 2.438 13 N HA 0.665 5.394 4.740 -0.018 0.000 0.282 13 N C -0.561 174.955 175.510 0.011 0.000 1.037 13 N CA -0.113 52.916 53.050 -0.035 0.000 0.942 13 N CB 2.518 41.017 38.487 0.020 0.000 1.136 13 N HN 0.608 nan 8.380 nan 0.000 0.481 14 V N -1.341 118.558 119.914 -0.024 0.000 3.156 14 V HA 1.030 5.139 4.120 -0.018 0.000 0.311 14 V C 0.276 176.155 176.094 -0.359 0.000 1.208 14 V CA -0.814 61.414 62.300 -0.121 0.000 1.063 14 V CB 1.613 33.372 31.823 -0.107 0.000 1.098 14 V HN 0.724 nan 8.190 nan 0.000 0.452 15 G N -0.289 108.228 108.800 -0.471 0.000 2.495 15 G HA2 0.675 4.624 3.960 -0.018 0.000 0.294 15 G HA3 0.675 4.624 3.960 -0.018 0.000 0.294 15 G C -0.958 173.737 174.900 -0.342 0.000 1.397 15 G CA 0.050 44.729 45.100 -0.701 0.000 0.790 15 G HN 1.413 nan 8.290 nan 0.000 0.486 16 T N -0.957 113.512 114.554 -0.141 0.000 2.824 16 T HA 0.733 5.072 4.350 -0.018 0.000 0.282 16 T C -0.097 174.641 174.700 0.064 0.000 0.993 16 T CA -0.554 61.586 62.100 0.066 0.000 0.967 16 T CB 1.412 70.403 68.868 0.205 0.000 0.960 16 T HN 1.289 nan 8.240 nan 0.000 0.441 17 I N -1.260 119.371 120.570 0.102 0.000 2.865 17 I HA 0.970 5.129 4.170 -0.018 0.000 0.302 17 I C -0.177 176.045 176.117 0.175 0.000 1.140 17 I CA -1.039 60.378 61.300 0.196 0.000 1.021 17 I CB 2.131 40.239 38.000 0.180 0.000 1.233 17 I HN 1.112 nan 8.210 nan 0.000 0.427 18 G N 1.660 110.543 108.800 0.138 0.000 2.339 18 G HA2 0.111 4.060 3.960 -0.018 0.000 0.302 18 G HA3 0.111 4.060 3.960 -0.018 0.000 0.302 18 G C -1.663 173.050 174.900 -0.311 0.000 1.425 18 G CA -0.889 44.144 45.100 -0.112 0.000 0.899 18 G HN 1.054 nan 8.290 nan 0.000 0.619 19 H N -0.273 118.492 119.070 -0.509 0.000 2.929 19 H HA 0.215 4.761 4.556 -0.018 0.000 0.358 19 H C 0.709 175.794 175.328 -0.405 0.000 1.111 19 H CA 0.994 56.688 56.048 -0.590 0.000 1.409 19 H CB 1.385 30.630 29.762 -0.862 0.000 1.373 19 H HN 0.502 nan 8.280 nan 0.000 0.610 20 V N 4.210 123.763 119.914 -0.602 0.000 2.617 20 V HA -0.138 3.971 4.120 -0.018 0.000 0.304 20 V C 0.226 176.357 176.094 0.062 0.000 1.040 20 V CA 1.111 63.273 62.300 -0.230 0.000 1.149 20 V CB -0.090 31.530 31.823 -0.339 0.000 0.914 20 V HN 1.106 nan 8.190 nan 0.000 0.487 21 D N 3.224 123.691 120.400 0.111 0.000 3.028 21 D HA -0.188 4.441 4.640 -0.018 0.000 0.207 21 D C 0.835 177.298 176.300 0.273 0.000 1.100 21 D CA 1.500 55.606 54.000 0.177 0.000 0.995 21 D CB -1.235 39.649 40.800 0.140 0.000 1.108 21 D HN 0.893 nan 8.370 nan 0.000 0.421 22 H N -0.819 118.305 119.070 0.091 0.000 2.545 22 H HA 0.338 4.883 4.556 -0.017 0.000 0.282 22 H C 2.119 177.501 175.328 0.091 0.000 1.020 22 H CA 1.884 57.982 56.048 0.083 0.000 1.243 22 H CB 0.140 29.954 29.762 0.088 0.000 1.377 22 H HN 0.434 nan 8.280 nan 0.000 0.581 23 G N -0.488 108.432 108.800 0.201 0.000 2.227 23 G HA2 -0.249 3.701 3.960 -0.018 0.000 0.168 23 G HA3 -0.249 3.701 3.960 -0.018 0.000 0.168 23 G C 1.372 176.357 174.900 0.143 0.000 1.006 23 G CA 0.191 45.384 45.100 0.155 0.000 0.684 23 G HN 0.361 nan 8.290 nan 0.000 0.489 24 K N 0.165 120.653 120.400 0.147 0.000 2.071 24 K HA -0.197 4.113 4.320 -0.018 0.000 0.217 24 K C 2.486 179.142 176.600 0.094 0.000 1.054 24 K CA 2.329 58.687 56.287 0.118 0.000 0.937 24 K CB -0.440 32.132 32.500 0.120 0.000 0.719 24 K HN 0.399 nan 8.250 nan 0.000 0.454 25 T N 0.334 114.957 114.554 0.115 0.000 2.812 25 T HA -0.094 4.246 4.350 -0.018 0.000 0.264 25 T C 1.977 176.776 174.700 0.165 0.000 1.042 25 T CA 1.693 63.849 62.100 0.092 0.000 1.140 25 T CB -0.360 68.514 68.868 0.010 0.000 0.870 25 T HN 0.286 nan 8.240 nan 0.000 0.445 26 T N 2.544 117.242 114.554 0.239 0.000 2.746 26 T HA -0.033 4.307 4.350 -0.018 0.000 0.267 26 T C 1.879 176.597 174.700 0.030 0.000 1.039 26 T CA 0.815 63.019 62.100 0.172 0.000 1.142 26 T CB -0.453 68.461 68.868 0.076 0.000 0.866 26 T HN 0.122 nan 8.240 nan 0.000 0.444 27 L N 1.094 122.296 121.223 -0.034 0.000 2.141 27 L HA -0.041 4.288 4.340 -0.018 0.000 0.209 27 L C 2.393 179.124 176.870 -0.232 0.000 1.094 27 L CA 1.724 56.452 54.840 -0.188 0.000 0.763 27 L CB -1.110 40.786 42.059 -0.271 0.000 0.908 27 L HN 0.164 nan 8.230 nan 0.000 0.437 28 T N -0.227 114.228 114.554 -0.165 0.000 2.737 28 T HA -0.113 4.226 4.350 -0.018 0.000 0.265 28 T C 1.921 176.514 174.700 -0.179 0.000 1.038 28 T CA 1.318 63.262 62.100 -0.260 0.000 1.144 28 T CB -0.500 68.277 68.868 -0.150 0.000 0.866 28 T HN 0.516 nan 8.240 nan 0.000 0.434 29 A N 1.528 124.327 122.820 -0.035 0.000 1.902 29 A HA 0.142 4.451 4.320 -0.018 0.000 0.217 29 A C 2.650 180.285 177.584 0.085 0.000 1.181 29 A CA 1.855 53.939 52.037 0.079 0.000 0.623 29 A CB -1.138 17.985 19.000 0.206 0.000 0.818 29 A HN 0.502 nan 8.150 nan 0.000 0.443 30 A N -0.317 122.479 122.820 -0.041 0.000 1.940 30 A HA -0.069 4.241 4.320 -0.018 0.000 0.219 30 A C 2.175 179.622 177.584 -0.228 0.000 1.176 30 A CA 1.552 53.518 52.037 -0.118 0.000 0.631 30 A CB -0.587 18.311 19.000 -0.170 0.000 0.814 30 A HN 0.485 nan 8.150 nan 0.000 0.446 31 L N -0.240 120.761 121.223 -0.370 0.000 2.027 31 L HA -0.169 4.161 4.340 -0.018 0.000 0.206 31 L C 3.071 179.563 176.870 -0.629 0.000 1.074 31 L CA 1.878 56.342 54.840 -0.626 0.000 0.745 31 L CB -0.880 40.665 42.059 -0.857 0.000 0.898 31 L HN 0.664 nan 8.230 nan 0.000 0.433 32 T N -3.556 110.745 114.554 -0.421 0.000 2.867 32 T HA -0.220 4.120 4.350 -0.018 0.000 0.268 32 T C 1.747 176.305 174.700 -0.236 0.000 1.057 32 T CA 1.051 62.981 62.100 -0.284 0.000 1.136 32 T CB -0.536 68.230 68.868 -0.171 0.000 0.874 32 T HN 0.199 nan 8.240 nan 0.000 0.466 33 Y N 1.934 122.096 120.300 -0.230 0.000 2.184 33 Y HA 0.010 4.549 4.550 -0.018 0.000 0.290 33 Y C 2.972 178.768 175.900 -0.173 0.000 1.129 33 Y CA 1.405 59.393 58.100 -0.187 0.000 1.144 33 Y CB -0.467 37.863 38.460 -0.217 0.000 0.995 33 Y HN 0.227 nan 8.280 nan 0.000 0.513 34 V N -2.319 117.535 119.914 -0.100 0.000 2.453 34 V HA -0.118 3.991 4.120 -0.018 0.000 0.247 34 V C 2.194 178.180 176.094 -0.180 0.000 1.048 34 V CA 1.555 63.748 62.300 -0.178 0.000 1.049 34 V CB -1.468 30.058 31.823 -0.494 0.000 0.672 34 V HN 0.256 nan 8.190 nan 0.000 0.457 35 A N 0.631 123.252 122.820 -0.331 0.000 1.969 35 A HA 0.173 4.483 4.320 -0.018 0.000 0.218 35 A C 2.445 180.059 177.584 0.050 0.000 1.169 35 A CA 2.034 53.966 52.037 -0.175 0.000 0.635 35 A CB -0.895 17.955 19.000 -0.250 0.000 0.810 35 A HN 0.939 nan 8.150 nan 0.000 0.445 36 A N -0.067 122.751 122.820 -0.003 0.000 1.897 36 A HA 0.239 4.549 4.320 -0.018 0.000 0.215 36 A C 2.468 180.098 177.584 0.076 0.000 1.181 36 A CA 1.704 53.754 52.037 0.022 0.000 0.620 36 A CB -0.976 17.990 19.000 -0.058 0.000 0.821 36 A HN 1.046 nan 8.150 nan 0.000 0.443 37 A N -0.433 122.453 122.820 0.110 0.000 1.986 37 A HA -0.194 4.115 4.320 -0.018 0.000 0.220 37 A C 1.974 179.652 177.584 0.157 0.000 1.171 37 A CA 2.352 54.472 52.037 0.139 0.000 0.640 37 A CB -0.329 18.777 19.000 0.177 0.000 0.811 37 A HN 0.562 nan 8.150 nan 0.000 0.451 38 E N -0.132 120.205 120.200 0.228 0.000 2.110 38 E HA 0.038 4.377 4.350 -0.018 0.000 0.193 38 E C 0.388 177.073 176.600 0.142 0.000 0.950 38 E CA 0.272 56.789 56.400 0.195 0.000 0.840 38 E CB 0.023 29.905 29.700 0.304 0.000 0.809 38 E HN 0.408 nan 8.360 nan 0.000 0.465 39 N N 0.948 119.745 118.700 0.162 0.000 2.437 39 N HA 0.147 4.876 4.740 -0.018 0.000 0.259 39 N C -2.144 173.414 175.510 0.081 0.000 0.983 39 N CA -1.731 51.389 53.050 0.118 0.000 0.937 39 N CB 1.741 40.316 38.487 0.147 0.000 1.122 39 N HN 0.055 nan 8.380 nan 0.000 0.499 40 P HA -0.014 nan 4.420 nan 0.000 0.242 40 P C 0.195 177.510 177.300 0.026 0.000 1.197 40 P CA 0.832 63.953 63.100 0.035 0.000 0.765 40 P CB 0.518 32.234 31.700 0.027 0.000 0.936 41 N N -0.314 118.407 118.700 0.035 0.000 2.290 41 N HA 0.003 4.732 4.740 -0.018 0.000 0.179 41 N C 0.175 175.707 175.510 0.037 0.000 1.016 41 N CA 0.022 53.090 53.050 0.029 0.000 0.871 41 N CB -0.048 38.457 38.487 0.030 0.000 0.987 41 N HN -0.059 nan 8.380 nan 0.000 0.431 42 V N 2.875 122.821 119.914 0.053 0.000 2.452 42 V HA -0.064 4.045 4.120 -0.018 0.000 0.286 42 V C 0.539 176.628 176.094 -0.008 0.000 0.995 42 V CA 0.390 62.718 62.300 0.047 0.000 1.116 42 V CB 0.125 31.986 31.823 0.063 0.000 0.954 42 V HN 0.234 nan 8.190 nan 0.000 0.473 43 E N 4.895 125.087 120.200 -0.013 0.000 2.257 43 E HA 0.196 4.535 4.350 -0.018 0.000 0.278 43 E C -0.499 176.042 176.600 -0.099 0.000 1.049 43 E CA -0.591 55.782 56.400 -0.045 0.000 0.876 43 E CB 1.303 30.988 29.700 -0.025 0.000 1.035 43 E HN 0.519 nan 8.360 nan 0.000 0.419 44 V N 4.949 124.757 119.914 -0.177 0.000 2.599 44 V HA -0.021 4.088 4.120 -0.018 0.000 0.300 44 V C 0.215 176.155 176.094 -0.257 0.000 1.034 44 V CA 0.526 62.615 62.300 -0.351 0.000 1.115 44 V CB 0.791 32.274 31.823 -0.567 0.000 0.934 44 V HN 0.573 nan 8.190 nan 0.000 0.485 45 K N 3.445 123.693 120.400 -0.253 0.000 2.425 45 K HA 0.407 4.716 4.320 -0.018 0.000 0.259 45 K C -0.564 176.046 176.600 0.016 0.000 0.978 45 K CA -0.434 55.802 56.287 -0.085 0.000 0.883 45 K CB 0.952 33.432 32.500 -0.034 0.000 1.110 45 K HN 0.649 nan 8.250 nan 0.000 0.436 46 D N 0.968 121.437 120.400 0.114 0.000 2.348 46 D HA 0.026 4.656 4.640 -0.018 0.000 0.249 46 D C 0.866 177.304 176.300 0.231 0.000 1.110 46 D CA -0.258 53.918 54.000 0.293 0.000 0.967 46 D CB 0.656 41.638 40.800 0.303 0.000 1.139 46 D HN 0.475 nan 8.370 nan 0.000 0.466 47 Y N 1.156 121.541 120.300 0.141 0.000 2.151 47 Y HA -0.204 4.335 4.550 -0.017 0.000 0.284 47 Y C 2.055 177.991 175.900 0.060 0.000 1.166 47 Y CA 2.491 60.638 58.100 0.080 0.000 1.163 47 Y CB -0.264 38.233 38.460 0.062 0.000 0.974 47 Y HN 0.513 nan 8.280 nan 0.000 0.511 48 G N -0.712 108.211 108.800 0.205 0.000 2.448 48 G HA2 -0.230 3.720 3.960 -0.018 0.000 0.219 48 G HA3 -0.230 3.720 3.960 -0.018 0.000 0.219 48 G C 1.205 176.121 174.900 0.026 0.000 1.127 48 G CA 1.093 46.254 45.100 0.102 0.000 0.766 48 G HN 0.416 nan 8.290 nan 0.000 0.552 49 D N 0.349 120.772 120.400 0.037 0.000 2.317 49 D HA -0.008 4.621 4.640 -0.018 0.000 0.211 49 D C 2.312 178.603 176.300 -0.015 0.000 0.966 49 D CA 0.147 54.157 54.000 0.018 0.000 0.876 49 D CB 0.256 41.075 40.800 0.032 0.000 0.927 49 D HN 0.254 nan 8.370 nan 0.000 0.519 50 I N 0.902 121.433 120.570 -0.066 0.000 2.315 50 I HA -0.083 4.077 4.170 -0.018 0.000 0.233 50 I C 0.345 176.386 176.117 -0.126 0.000 1.067 50 I CA 0.744 61.983 61.300 -0.101 0.000 1.376 50 I CB -0.828 37.067 38.000 -0.176 0.000 1.143 50 I HN -0.182 nan 8.210 nan 0.000 0.421 51 D N 2.708 122.968 120.400 -0.233 0.000 2.470 51 D HA 0.075 4.705 4.640 -0.018 0.000 0.226 51 D C 1.231 177.474 176.300 -0.095 0.000 1.196 51 D CA 0.106 53.998 54.000 -0.180 0.000 0.979 51 D CB 0.418 41.058 40.800 -0.268 0.000 1.059 51 D HN 0.496 nan 8.370 nan 0.000 0.515 52 K N 0.165 120.535 120.400 -0.050 0.000 2.352 52 K HA 0.298 4.607 4.320 -0.018 0.000 0.194 52 K C 0.854 177.449 176.600 -0.008 0.000 1.038 52 K CA -0.326 55.951 56.287 -0.017 0.000 1.023 52 K CB 0.575 33.074 32.500 -0.003 0.000 0.840 52 K HN 0.130 nan 8.250 nan 0.000 0.519 53 A N 3.387 126.197 122.820 -0.016 0.000 2.425 53 A HA 0.175 4.484 4.320 -0.018 0.000 0.242 53 A C -1.463 176.116 177.584 -0.009 0.000 1.077 53 A CA -1.321 50.708 52.037 -0.013 0.000 0.781 53 A CB 0.104 19.087 19.000 -0.027 0.000 1.020 53 A HN 0.124 nan 8.150 nan 0.000 0.494 54 P HA -0.134 nan 4.420 nan 0.000 0.223 54 P C 0.531 177.832 177.300 0.002 0.000 1.151 54 P CA 1.343 64.445 63.100 0.004 0.000 0.787 54 P CB 0.208 31.911 31.700 0.006 0.000 0.788 55 E N 0.614 120.808 120.200 -0.010 0.000 2.107 55 E HA -0.125 4.214 4.350 -0.018 0.000 0.191 55 E C 2.044 178.639 176.600 -0.009 0.000 0.982 55 E CA 0.947 57.340 56.400 -0.013 0.000 0.809 55 E CB -0.448 29.228 29.700 -0.041 0.000 0.756 55 E HN 0.425 nan 8.360 nan 0.000 0.459 56 E N 0.561 120.749 120.200 -0.020 0.000 2.107 56 E HA -0.064 4.276 4.350 -0.018 0.000 0.191 56 E C 2.074 178.684 176.600 0.018 0.000 0.982 56 E CA 0.324 56.716 56.400 -0.014 0.000 0.809 56 E CB 0.108 29.782 29.700 -0.043 0.000 0.756 56 E HN 0.073 nan 8.360 nan 0.000 0.459 57 R N 0.778 121.289 120.500 0.019 0.000 2.070 57 R HA -0.064 4.266 4.340 -0.018 0.000 0.232 57 R C 2.293 178.620 176.300 0.046 0.000 1.138 57 R CA 1.430 57.554 56.100 0.040 0.000 0.936 57 R CB -0.860 29.458 30.300 0.031 0.000 0.839 57 R HN 0.160 nan 8.270 nan 0.000 0.429 58 A N 0.960 123.801 122.820 0.035 0.000 1.841 58 A HA -0.136 4.174 4.320 -0.018 0.000 0.214 58 A C 2.241 179.851 177.584 0.043 0.000 1.195 58 A CA 1.393 53.451 52.037 0.035 0.000 0.611 58 A CB -0.531 18.486 19.000 0.028 0.000 0.835 58 A HN 0.243 nan 8.150 nan 0.000 0.443 59 R N -0.769 119.758 120.500 0.045 0.000 2.293 59 R HA -0.002 4.327 4.340 -0.018 0.000 0.219 59 R C 1.178 177.520 176.300 0.069 0.000 1.091 59 R CA 0.858 56.993 56.100 0.060 0.000 1.004 59 R CB -0.499 29.842 30.300 0.068 0.000 0.865 59 R HN 0.814 nan 8.270 nan 0.000 0.469 60 G N 1.051 109.893 108.800 0.071 0.000 2.249 60 G HA2 -0.274 3.675 3.960 -0.018 0.000 0.273 60 G HA3 -0.274 3.675 3.960 -0.018 0.000 0.273 60 G C 0.030 174.994 174.900 0.107 0.000 1.036 60 G CA 0.834 45.991 45.100 0.095 0.000 0.824 60 G HN 0.544 nan 8.290 nan 0.000 0.504 61 I N -4.688 115.933 120.570 0.085 0.000 3.095 61 I HA 0.748 4.908 4.170 -0.018 0.000 0.310 61 I C -0.126 176.013 176.117 0.036 0.000 1.196 61 I CA -1.303 60.050 61.300 0.087 0.000 0.985 61 I CB 1.841 39.919 38.000 0.131 0.000 1.250 61 I HN -0.098 nan 8.210 nan 0.000 0.446 62 T N 3.782 118.356 114.554 0.034 0.000 2.723 62 T HA 0.476 4.815 4.350 -0.018 0.000 0.297 62 T C 1.040 175.728 174.700 -0.020 0.000 0.925 62 T CA -0.083 62.009 62.100 -0.014 0.000 1.030 62 T CB 0.649 69.513 68.868 -0.006 0.000 0.905 62 T HN 0.453 nan 8.240 nan 0.000 0.502 63 I N 2.332 122.829 120.570 -0.122 0.000 2.810 63 I HA 0.082 4.242 4.170 -0.018 0.000 0.262 63 I C 0.727 176.721 176.117 -0.205 0.000 1.131 63 I CA 0.188 61.302 61.300 -0.310 0.000 1.453 63 I CB 0.079 37.770 38.000 -0.516 0.000 1.161 63 I HN 0.560 nan 8.210 nan 0.000 0.444 64 N N 0.164 118.792 118.700 -0.120 0.000 2.328 64 N HA 0.277 5.006 4.740 -0.018 0.000 0.299 64 N C -0.262 175.227 175.510 -0.034 0.000 1.179 64 N CA -0.691 52.321 53.050 -0.064 0.000 0.793 64 N CB 0.445 38.903 38.487 -0.050 0.000 1.366 64 N HN -0.063 nan 8.380 nan 0.000 0.493 65 T N -2.341 112.201 114.554 -0.021 0.000 2.900 65 T HA 0.521 4.860 4.350 -0.018 0.000 0.307 65 T C 0.072 174.753 174.700 -0.031 0.000 1.065 65 T CA -0.689 61.381 62.100 -0.049 0.000 1.105 65 T CB 0.296 69.115 68.868 -0.082 0.000 0.979 65 T HN 0.797 nan 8.240 nan 0.000 0.544 66 A N 1.968 124.738 122.820 -0.083 0.000 2.371 66 A HA 0.626 4.935 4.320 -0.018 0.000 0.311 66 A C -0.983 176.542 177.584 -0.099 0.000 1.068 66 A CA -0.951 51.077 52.037 -0.015 0.000 0.744 66 A CB 0.802 19.803 19.000 0.001 0.000 1.239 66 A HN 1.004 nan 8.150 nan 0.000 0.435 67 H N 0.207 119.346 119.070 0.115 0.000 2.504 67 H HA 0.537 5.082 4.556 -0.018 0.000 0.322 67 H C -0.214 175.211 175.328 0.163 0.000 1.055 67 H CA -0.141 56.003 56.048 0.161 0.000 1.231 67 H CB 1.679 31.551 29.762 0.182 0.000 1.417 67 H HN 0.664 nan 8.280 nan 0.000 0.472 68 V N 1.033 121.093 119.914 0.242 0.000 2.789 68 V HA 0.564 4.673 4.120 -0.018 0.000 0.311 68 V C -0.448 175.666 176.094 0.033 0.000 1.073 68 V CA -1.127 61.255 62.300 0.136 0.000 0.921 68 V CB 1.994 33.890 31.823 0.122 0.000 1.009 68 V HN 0.908 nan 8.190 nan 0.000 0.426 69 E N 4.168 124.288 120.200 -0.133 0.000 2.207 69 E HA 0.827 5.166 4.350 -0.018 0.000 0.270 69 E C -1.310 175.247 176.600 -0.072 0.000 0.927 69 E CA -0.779 55.448 56.400 -0.289 0.000 0.799 69 E CB 2.425 31.781 29.700 -0.573 0.000 1.172 69 E HN 1.080 nan 8.360 nan 0.000 0.404 70 Y N -1.111 119.162 120.300 -0.043 0.000 2.788 70 Y HA 0.584 5.124 4.550 -0.017 0.000 0.335 70 Y C -1.666 174.281 175.900 0.078 0.000 1.287 70 Y CA -1.247 56.858 58.100 0.008 0.000 1.068 70 Y CB 1.069 39.510 38.460 -0.031 0.000 1.340 70 Y HN 0.779 nan 8.280 nan 0.000 0.449 71 E N -0.346 120.126 120.200 0.455 0.000 2.390 71 E HA 0.561 4.900 4.350 -0.018 0.000 0.280 71 E C -1.317 175.509 176.600 0.377 0.000 0.992 71 E CA -0.912 55.719 56.400 0.385 0.000 0.790 71 E CB 2.471 32.314 29.700 0.238 0.000 1.248 71 E HN 0.891 nan 8.360 nan 0.000 0.447 72 T N -1.534 113.252 114.554 0.387 0.000 2.898 72 T HA 0.621 4.961 4.350 -0.018 0.000 0.283 72 T C 1.202 176.058 174.700 0.261 0.000 1.059 72 T CA -0.062 62.267 62.100 0.382 0.000 0.958 72 T CB 0.878 70.010 68.868 0.441 0.000 1.594 72 T HN 0.611 nan 8.240 nan 0.000 0.598 73 A N 0.178 123.137 122.820 0.232 0.000 1.970 73 A HA 0.112 4.421 4.320 -0.018 0.000 0.216 73 A C 2.310 179.959 177.584 0.109 0.000 1.170 73 A CA 0.858 52.976 52.037 0.135 0.000 0.645 73 A CB -0.658 18.395 19.000 0.089 0.000 0.816 73 A HN 0.802 nan 8.150 nan 0.000 0.447 74 K N -0.900 119.578 120.400 0.130 0.000 2.099 74 K HA 0.110 4.419 4.320 -0.018 0.000 0.203 74 K C 0.339 176.967 176.600 0.047 0.000 1.047 74 K CA 0.601 56.942 56.287 0.090 0.000 0.963 74 K CB 0.135 32.697 32.500 0.105 0.000 0.759 74 K HN 0.303 nan 8.250 nan 0.000 0.451 75 R N 0.181 120.686 120.500 0.007 0.000 2.808 75 R HA 0.245 4.574 4.340 -0.018 0.000 0.272 75 R C -0.796 175.326 176.300 -0.295 0.000 0.995 75 R CA -0.792 55.207 56.100 -0.169 0.000 0.917 75 R CB 1.675 31.769 30.300 -0.345 0.000 1.217 75 R HN 0.148 nan 8.270 nan 0.000 0.471 76 H N 1.426 120.337 119.070 -0.264 0.000 2.505 76 H HA 0.298 4.844 4.556 -0.018 0.000 0.351 76 H C -1.167 173.996 175.328 -0.275 0.000 1.151 76 H CA 0.191 56.183 56.048 -0.094 0.000 1.339 76 H CB 0.835 30.711 29.762 0.189 0.000 1.483 76 H HN 0.445 nan 8.280 nan 0.000 0.558 77 Y N 0.398 120.244 120.300 -0.757 0.000 2.553 77 Y HA 0.250 4.790 4.550 -0.018 0.000 0.347 77 Y C -0.269 175.310 175.900 -0.535 0.000 1.019 77 Y CA -0.810 56.956 58.100 -0.556 0.000 1.032 77 Y CB 2.367 40.435 38.460 -0.654 0.000 1.284 77 Y HN 0.473 nan 8.280 nan 0.000 0.466 78 S N 0.848 116.625 115.700 0.129 0.000 2.733 78 S HA 0.228 4.687 4.470 -0.018 0.000 0.307 78 S C -1.525 173.158 174.600 0.138 0.000 1.127 78 S CA -0.583 57.800 58.200 0.307 0.000 1.097 78 S CB -0.013 63.550 63.200 0.606 0.000 1.003 78 S HN 0.644 nan 8.310 nan 0.000 0.477 79 H N 1.936 120.981 119.070 -0.041 0.000 2.519 79 H HA 0.599 5.145 4.556 -0.017 0.000 0.316 79 H C -0.650 174.671 175.328 -0.012 0.000 1.065 79 H CA -0.315 55.713 56.048 -0.033 0.000 1.264 79 H CB 0.896 30.659 29.762 0.002 0.000 1.413 79 H HN 0.384 nan 8.280 nan 0.000 0.465 80 V N 5.636 125.384 119.914 -0.277 0.000 2.334 80 V HA 0.162 4.272 4.120 -0.018 0.000 0.281 80 V C -0.710 175.260 176.094 -0.206 0.000 1.016 80 V CA -0.718 61.410 62.300 -0.287 0.000 0.832 80 V CB 1.108 32.708 31.823 -0.372 0.000 0.999 80 V HN 0.921 nan 8.190 nan 0.000 0.439 81 D N 6.041 126.425 120.400 -0.026 0.000 2.325 81 D HA 0.315 4.945 4.640 -0.018 0.000 0.251 81 D C -0.205 176.081 176.300 -0.022 0.000 1.196 81 D CA 0.105 54.135 54.000 0.050 0.000 0.866 81 D CB 0.562 41.416 40.800 0.089 0.000 1.101 81 D HN 0.661 nan 8.370 nan 0.000 0.476 82 C N 5.020 124.317 119.300 -0.005 0.000 2.364 82 C HA 0.559 5.008 4.460 -0.018 0.000 0.356 82 C C -2.069 172.950 174.990 0.048 0.000 1.201 82 C CA -1.452 57.563 59.018 -0.005 0.000 2.227 82 C CB 1.141 28.863 27.740 -0.030 0.000 2.387 82 C HN 0.610 nan 8.230 nan 0.000 0.546 83 P HA 0.267 nan 4.420 nan 0.000 0.279 83 P C 0.339 177.749 177.300 0.183 0.000 1.239 83 P CA 0.316 63.483 63.100 0.111 0.000 0.789 83 P CB 0.592 32.368 31.700 0.126 0.000 0.933 84 G N 0.582 109.477 108.800 0.159 0.000 3.044 84 G HA2 -0.044 3.906 3.960 -0.018 0.000 0.223 84 G HA3 -0.044 3.906 3.960 -0.018 0.000 0.223 84 G C 0.294 175.201 174.900 0.012 0.000 1.123 84 G CA 0.381 45.539 45.100 0.096 0.000 0.765 84 G HN 0.505 nan 8.290 nan 0.000 0.546 85 H N 1.264 120.330 119.070 -0.005 0.000 2.848 85 H HA 0.414 4.960 4.556 -0.018 0.000 0.341 85 H C 1.508 176.775 175.328 -0.102 0.000 1.060 85 H CA -0.139 55.872 56.048 -0.062 0.000 1.444 85 H CB 1.657 31.466 29.762 0.078 0.000 1.446 85 H HN 0.032 nan 8.280 nan 0.000 0.583 86 A N 4.075 127.051 122.820 0.260 0.000 2.019 86 A HA -0.152 4.158 4.320 -0.018 0.000 0.219 86 A C 1.846 179.304 177.584 -0.209 0.000 1.164 86 A CA 1.545 53.591 52.037 0.015 0.000 0.644 86 A CB -0.042 18.972 19.000 0.022 0.000 0.805 86 A HN 0.725 nan 8.150 nan 0.000 0.449 87 D N -1.708 118.327 120.400 -0.609 0.000 2.269 87 D HA -0.033 4.597 4.640 -0.018 0.000 0.208 87 D C 0.029 175.772 176.300 -0.929 0.000 0.963 87 D CA 0.973 54.416 54.000 -0.928 0.000 0.864 87 D CB -0.129 39.792 40.800 -1.465 0.000 0.936 87 D HN 0.623 nan 8.370 nan 0.000 0.505 88 Y N -0.099 120.087 120.300 -0.189 0.000 2.734 88 Y HA 0.369 4.908 4.550 -0.018 0.000 0.278 88 Y C 1.554 177.405 175.900 -0.081 0.000 1.108 88 Y CA -0.640 57.396 58.100 -0.107 0.000 1.211 88 Y CB -0.354 38.058 38.460 -0.080 0.000 1.182 88 Y HN -0.098 nan 8.280 nan 0.000 0.547 89 I N 0.207 120.751 120.570 -0.045 0.000 2.493 89 I HA -0.283 3.876 4.170 -0.018 0.000 0.254 89 I C 2.573 178.603 176.117 -0.145 0.000 1.160 89 I CA 1.152 62.390 61.300 -0.104 0.000 1.445 89 I CB -0.023 37.895 38.000 -0.137 0.000 1.086 89 I HN 0.288 nan 8.210 nan 0.000 0.433 90 K N 1.705 122.054 120.400 -0.085 0.000 2.089 90 K HA -0.253 4.057 4.320 -0.018 0.000 0.210 90 K C 1.452 178.038 176.600 -0.024 0.000 1.048 90 K CA 2.338 58.599 56.287 -0.043 0.000 0.926 90 K CB -0.162 32.378 32.500 0.067 0.000 0.714 90 K HN 0.413 nan 8.250 nan 0.000 0.448 91 N N 0.177 118.877 118.700 0.001 0.000 2.376 91 N HA -0.063 4.666 4.740 -0.018 0.000 0.177 91 N C 1.636 177.117 175.510 -0.048 0.000 1.024 91 N CA 0.699 53.747 53.050 -0.003 0.000 0.893 91 N CB -0.013 38.484 38.487 0.017 0.000 0.980 91 N HN 0.175 nan 8.380 nan 0.000 0.439 92 M N 0.948 120.492 119.600 -0.095 0.000 2.175 92 M HA -0.080 4.389 4.480 -0.018 0.000 0.264 92 M C 1.232 177.418 176.300 -0.190 0.000 1.063 92 M CA 1.445 56.639 55.300 -0.176 0.000 1.119 92 M CB -0.184 32.217 32.600 -0.331 0.000 1.377 92 M HN 0.081 nan 8.290 nan 0.000 0.415 93 I N 0.181 120.634 120.570 -0.194 0.000 2.226 93 I HA -0.232 3.927 4.170 -0.018 0.000 0.245 93 I C 2.172 178.246 176.117 -0.071 0.000 1.100 93 I CA 1.586 62.786 61.300 -0.168 0.000 1.374 93 I CB -2.207 35.656 38.000 -0.229 0.000 1.057 93 I HN 0.274 nan 8.210 nan 0.000 0.413 94 T N 1.040 115.573 114.554 -0.035 0.000 2.833 94 T HA -0.077 4.262 4.350 -0.018 0.000 0.269 94 T C 1.962 176.665 174.700 0.004 0.000 1.054 94 T CA 1.432 63.537 62.100 0.008 0.000 1.135 94 T CB -0.619 68.263 68.868 0.024 0.000 0.869 94 T HN 0.564 nan 8.240 nan 0.000 0.466 95 G N 0.994 109.776 108.800 -0.029 0.000 2.394 95 G HA2 0.073 4.023 3.960 -0.018 0.000 0.215 95 G HA3 0.073 4.023 3.960 -0.018 0.000 0.215 95 G C 1.803 176.679 174.900 -0.040 0.000 1.165 95 G CA 0.626 45.703 45.100 -0.039 0.000 0.784 95 G HN 0.560 nan 8.290 nan 0.000 0.535 96 A N 1.025 123.810 122.820 -0.058 0.000 2.070 96 A HA 0.356 4.665 4.320 -0.018 0.000 0.220 96 A C 2.562 180.139 177.584 -0.012 0.000 1.159 96 A CA 1.777 53.786 52.037 -0.046 0.000 0.656 96 A CB -0.450 18.507 19.000 -0.070 0.000 0.800 96 A HN 0.732 nan 8.150 nan 0.000 0.453 97 A N -1.141 121.678 122.820 -0.001 0.000 2.239 97 A HA 0.018 4.327 4.320 -0.018 0.000 0.209 97 A C 1.572 179.171 177.584 0.025 0.000 1.171 97 A CA 1.146 53.195 52.037 0.020 0.000 0.768 97 A CB -0.253 18.766 19.000 0.032 0.000 0.790 97 A HN 0.651 nan 8.150 nan 0.000 0.478 98 Q N -1.278 118.538 119.800 0.027 0.000 2.118 98 Q HA 0.377 4.706 4.340 -0.018 0.000 0.219 98 Q C -0.606 175.414 176.000 0.032 0.000 0.794 98 Q CA -0.121 55.707 55.803 0.043 0.000 1.035 98 Q CB 0.693 29.481 28.738 0.084 0.000 1.177 98 Q HN 0.577 nan 8.270 nan 0.000 0.478 99 M N 0.980 120.588 119.600 0.015 0.000 2.180 99 M HA 0.222 4.691 4.480 -0.018 0.000 0.350 99 M C -0.200 176.118 176.300 0.030 0.000 1.125 99 M CA -0.296 55.008 55.300 0.008 0.000 1.031 99 M CB 1.277 33.868 32.600 -0.016 0.000 1.623 99 M HN -0.032 nan 8.290 nan 0.000 0.451 100 D N 2.076 122.498 120.400 0.036 0.000 2.355 100 D HA 0.180 4.809 4.640 -0.018 0.000 0.218 100 D C 0.622 176.984 176.300 0.103 0.000 1.004 100 D CA 0.567 54.603 54.000 0.061 0.000 0.880 100 D CB 0.624 41.449 40.800 0.042 0.000 0.911 100 D HN 0.830 nan 8.370 nan 0.000 0.528 101 G N -0.449 108.402 108.800 0.084 0.000 2.655 101 G HA2 0.539 4.488 3.960 -0.018 0.000 0.296 101 G HA3 0.539 4.488 3.960 -0.018 0.000 0.296 101 G C -1.783 173.150 174.900 0.055 0.000 1.485 101 G CA -0.293 44.874 45.100 0.112 0.000 0.869 101 G HN 0.127 nan 8.290 nan 0.000 0.540 102 A N 1.180 124.035 122.820 0.058 0.000 2.386 102 A HA 0.831 5.140 4.320 -0.018 0.000 0.311 102 A C -0.412 177.193 177.584 0.035 0.000 1.068 102 A CA -0.682 51.364 52.037 0.014 0.000 0.743 102 A CB 1.061 20.057 19.000 -0.006 0.000 1.258 102 A HN 0.770 nan 8.150 nan 0.000 0.429 103 I N 2.594 123.185 120.570 0.036 0.000 2.301 103 I HA 0.161 4.321 4.170 -0.018 0.000 0.292 103 I C -0.483 175.682 176.117 0.081 0.000 1.046 103 I CA -0.491 60.853 61.300 0.074 0.000 1.282 103 I CB 1.099 39.151 38.000 0.087 0.000 1.409 103 I HN 0.509 nan 8.210 nan 0.000 0.484 104 L N 9.251 130.522 121.223 0.081 0.000 2.283 104 L HA 0.324 4.653 4.340 -0.018 0.000 0.287 104 L C -0.264 176.690 176.870 0.140 0.000 1.073 104 L CA -0.047 54.841 54.840 0.080 0.000 0.822 104 L CB 0.977 43.054 42.059 0.029 0.000 1.186 104 L HN 0.273 nan 8.230 nan 0.000 0.436 105 V N 6.527 126.539 119.914 0.163 0.000 2.364 105 V HA 0.401 4.510 4.120 -0.018 0.000 0.272 105 V C -0.143 176.089 176.094 0.231 0.000 1.036 105 V CA -0.519 61.921 62.300 0.233 0.000 0.880 105 V CB 1.320 33.284 31.823 0.235 0.000 0.991 105 V HN 0.504 nan 8.190 nan 0.000 0.460 106 V N 4.108 124.135 119.914 0.188 0.000 2.409 106 V HA 0.329 4.438 4.120 -0.018 0.000 0.290 106 V C 0.361 176.443 176.094 -0.019 0.000 1.017 106 V CA -0.450 61.958 62.300 0.180 0.000 0.841 106 V CB 1.869 33.752 31.823 0.100 0.000 1.003 106 V HN 0.876 nan 8.190 nan 0.000 0.426 107 S N 3.852 119.375 115.700 -0.295 0.000 2.537 107 S HA 0.295 4.755 4.470 -0.018 0.000 0.286 107 S C 1.450 175.887 174.600 -0.272 0.000 1.299 107 S CA 0.244 58.187 58.200 -0.428 0.000 1.067 107 S CB 1.168 63.855 63.200 -0.855 0.000 0.864 107 S HN 1.050 nan 8.310 nan 0.000 0.494 108 A N 5.139 127.847 122.820 -0.187 0.000 2.014 108 A HA 0.197 4.506 4.320 -0.018 0.000 0.218 108 A C 2.311 179.822 177.584 -0.121 0.000 1.163 108 A CA 1.405 53.362 52.037 -0.133 0.000 0.652 108 A CB -1.079 17.853 19.000 -0.114 0.000 0.808 108 A HN 1.206 nan 8.150 nan 0.000 0.449 109 A N -0.355 122.380 122.820 -0.142 0.000 2.015 109 A HA -0.103 4.207 4.320 -0.018 0.000 0.219 109 A C 1.652 179.171 177.584 -0.108 0.000 1.163 109 A CA 1.665 53.634 52.037 -0.113 0.000 0.646 109 A CB -0.195 18.739 19.000 -0.110 0.000 0.806 109 A HN 0.557 nan 8.150 nan 0.000 0.448 110 D N -2.138 118.173 120.400 -0.149 0.000 2.514 110 D HA 0.349 4.978 4.640 -0.018 0.000 0.249 110 D C 1.201 177.463 176.300 -0.063 0.000 1.036 110 D CA 1.028 54.967 54.000 -0.101 0.000 0.911 110 D CB 0.325 41.070 40.800 -0.092 0.000 1.145 110 D HN 0.572 nan 8.370 nan 0.000 0.495 111 G N 2.085 110.843 108.800 -0.070 0.000 2.660 111 G HA2 -0.161 3.789 3.960 -0.018 0.000 0.247 111 G HA3 -0.161 3.789 3.960 -0.018 0.000 0.247 111 G C -2.707 172.225 174.900 0.053 0.000 1.328 111 G CA -0.844 44.245 45.100 -0.018 0.000 0.884 111 G HN -0.039 nan 8.290 nan 0.000 0.531 112 P HA 0.277 nan 4.420 nan 0.000 0.269 112 P C 0.068 177.356 177.300 -0.020 0.000 1.252 112 P CA 0.374 63.492 63.100 0.030 0.000 0.780 112 P CB 0.516 32.233 31.700 0.028 0.000 0.829 113 M N 5.786 125.330 119.600 -0.093 0.000 2.705 113 M HA 0.293 4.762 4.480 -0.018 0.000 0.272 113 M C -1.086 175.171 176.300 -0.073 0.000 1.172 113 M CA -2.494 52.672 55.300 -0.222 0.000 0.901 113 M CB 0.499 32.628 32.600 -0.785 0.000 1.516 113 M HN 0.052 nan 8.290 nan 0.000 0.530 114 P HA -0.175 nan 4.420 nan 0.000 0.216 114 P C 0.752 178.100 177.300 0.080 0.000 1.153 114 P CA 1.768 64.916 63.100 0.082 0.000 0.858 114 P CB 0.098 31.860 31.700 0.104 0.000 0.789 115 Q N -1.256 118.628 119.800 0.140 0.000 2.444 115 Q HA 0.037 4.367 4.340 -0.018 0.000 0.206 115 Q C 1.896 177.696 176.000 -0.333 0.000 0.948 115 Q CA 0.938 56.646 55.803 -0.157 0.000 0.946 115 Q CB -1.026 27.480 28.738 -0.387 0.000 1.027 115 Q HN 0.255 nan 8.270 nan 0.000 0.513 116 T N -0.048 114.431 114.554 -0.125 0.000 2.814 116 T HA -0.099 4.240 4.350 -0.018 0.000 0.254 116 T C 1.661 176.349 174.700 -0.020 0.000 1.037 116 T CA 1.351 63.392 62.100 -0.098 0.000 1.143 116 T CB -0.030 68.819 68.868 -0.031 0.000 0.866 116 T HN 0.463 nan 8.240 nan 0.000 0.431 117 R N 1.503 122.021 120.500 0.031 0.000 2.148 117 R HA 0.140 4.469 4.340 -0.018 0.000 0.223 117 R C 2.092 178.365 176.300 -0.045 0.000 1.088 117 R CA 1.181 57.329 56.100 0.080 0.000 0.985 117 R CB -0.290 30.133 30.300 0.204 0.000 0.880 117 R HN 0.298 nan 8.270 nan 0.000 0.451 118 E N 0.298 120.497 120.200 -0.002 0.000 2.077 118 E HA -0.178 4.161 4.350 -0.018 0.000 0.193 118 E C 1.490 178.145 176.600 0.092 0.000 0.989 118 E CA 1.254 57.666 56.400 0.020 0.000 0.800 118 E CB -0.020 29.728 29.700 0.081 0.000 0.746 118 E HN 0.548 nan 8.360 nan 0.000 0.452 119 H N 0.126 119.143 119.070 -0.089 0.000 2.462 119 H HA 0.013 4.558 4.556 -0.017 0.000 0.292 119 H C 2.025 177.300 175.328 -0.087 0.000 1.049 119 H CA 0.629 56.627 56.048 -0.083 0.000 1.334 119 H CB -0.159 29.569 29.762 -0.057 0.000 1.404 119 H HN 0.178 nan 8.280 nan 0.000 0.544 120 I N -0.233 120.353 120.570 0.026 0.000 2.142 120 I HA -0.248 3.911 4.170 -0.018 0.000 0.240 120 I C 2.353 178.469 176.117 -0.002 0.000 1.078 120 I CA 1.021 62.315 61.300 -0.011 0.000 1.343 120 I CB -0.250 37.772 38.000 0.037 0.000 1.046 120 I HN 0.174 nan 8.210 nan 0.000 0.405 121 L N 0.934 121.992 121.223 -0.275 0.000 1.989 121 L HA -0.205 4.124 4.340 -0.018 0.000 0.211 121 L C 2.355 179.151 176.870 -0.123 0.000 1.071 121 L CA 1.881 56.523 54.840 -0.331 0.000 0.749 121 L CB -0.538 41.198 42.059 -0.538 0.000 0.890 121 L HN 0.105 nan 8.230 nan 0.000 0.431 122 L N -0.268 120.883 121.223 -0.119 0.000 1.970 122 L HA -0.229 4.101 4.340 -0.018 0.000 0.212 122 L C 2.794 179.625 176.870 -0.066 0.000 1.071 122 L CA 1.477 56.248 54.840 -0.114 0.000 0.751 122 L CB -1.191 40.764 42.059 -0.173 0.000 0.889 122 L HN 0.425 nan 8.230 nan 0.000 0.432 123 A N -0.045 122.753 122.820 -0.036 0.000 1.927 123 A HA -0.308 4.002 4.320 -0.018 0.000 0.220 123 A C 2.435 180.069 177.584 0.084 0.000 1.185 123 A CA 2.263 54.309 52.037 0.014 0.000 0.639 123 A CB -0.759 18.259 19.000 0.030 0.000 0.820 123 A HN 0.410 nan 8.150 nan 0.000 0.451 124 R N -0.905 119.685 120.500 0.150 0.000 2.080 124 R HA -0.168 4.162 4.340 -0.018 0.000 0.236 124 R C 1.960 178.256 176.300 -0.007 0.000 1.137 124 R CA 1.728 57.895 56.100 0.110 0.000 0.943 124 R CB -0.300 30.047 30.300 0.078 0.000 0.846 124 R HN 0.510 nan 8.270 nan 0.000 0.431 125 Q N 0.005 119.787 119.800 -0.030 0.000 2.500 125 Q HA -0.036 4.294 4.340 -0.018 0.000 0.213 125 Q C 1.446 177.438 176.000 -0.014 0.000 0.974 125 Q CA 0.738 56.510 55.803 -0.051 0.000 0.918 125 Q CB 0.518 29.203 28.738 -0.087 0.000 0.980 125 Q HN 0.293 nan 8.270 nan 0.000 0.505 126 V N -1.491 118.422 119.914 -0.002 0.000 3.483 126 V HA 0.313 4.422 4.120 -0.018 0.000 0.301 126 V C 1.293 177.400 176.094 0.022 0.000 1.389 126 V CA 0.659 62.969 62.300 0.016 0.000 1.101 126 V CB 0.382 32.203 31.823 -0.003 0.000 0.971 126 V HN 0.395 nan 8.190 nan 0.000 0.434 127 G N 0.250 109.059 108.800 0.015 0.000 2.259 127 G HA2 -0.234 3.715 3.960 -0.018 0.000 0.217 127 G HA3 -0.234 3.715 3.960 -0.018 0.000 0.217 127 G C 0.294 175.206 174.900 0.021 0.000 1.001 127 G CA -0.102 45.005 45.100 0.012 0.000 0.627 127 G HN 0.352 nan 8.290 nan 0.000 0.501 128 V N 3.274 123.218 119.914 0.050 0.000 2.486 128 V HA 0.138 4.247 4.120 -0.018 0.000 0.290 128 V C 0.032 176.199 176.094 0.121 0.000 0.991 128 V CA 0.580 62.934 62.300 0.090 0.000 1.142 128 V CB 0.901 32.789 31.823 0.109 0.000 0.926 128 V HN 0.332 nan 8.190 nan 0.000 0.472 129 P HA 0.059 nan 4.420 nan 0.000 0.215 129 P C -0.268 176.913 177.300 -0.198 0.000 1.160 129 P CA 0.836 63.855 63.100 -0.135 0.000 0.869 129 P CB 0.292 31.906 31.700 -0.143 0.000 0.782 130 Y N -1.397 119.011 120.300 0.180 0.000 2.562 130 Y HA 0.581 5.121 4.550 -0.017 0.000 0.343 130 Y C 0.369 176.354 175.900 0.141 0.000 1.025 130 Y CA -1.045 57.154 58.100 0.165 0.000 1.082 130 Y CB 1.630 40.018 38.460 -0.119 0.000 1.264 130 Y HN -0.299 nan 8.280 nan 0.000 0.478 131 I N 1.618 122.390 120.570 0.337 0.000 2.647 131 I HA 0.487 4.646 4.170 -0.018 0.000 0.295 131 I C -1.408 174.861 176.117 0.255 0.000 1.078 131 I CA -1.085 60.301 61.300 0.144 0.000 1.048 131 I CB 2.275 40.159 38.000 -0.194 0.000 1.239 131 I HN 0.185 nan 8.210 nan 0.000 0.421 132 V N 6.178 126.195 119.914 0.172 0.000 2.376 132 V HA 0.309 4.418 4.120 -0.018 0.000 0.287 132 V C 0.086 176.247 176.094 0.111 0.000 1.015 132 V CA -0.630 61.760 62.300 0.151 0.000 0.834 132 V CB 1.815 33.740 31.823 0.171 0.000 1.001 132 V HN 0.411 nan 8.190 nan 0.000 0.428 133 V N 4.795 124.759 119.914 0.082 0.000 3.003 133 V HA 0.410 4.519 4.120 -0.018 0.000 0.305 133 V C -0.390 175.811 176.094 0.177 0.000 1.078 133 V CA -0.272 62.086 62.300 0.097 0.000 1.083 133 V CB 1.338 33.185 31.823 0.040 0.000 1.039 133 V HN 0.732 nan 8.190 nan 0.000 0.481 134 F N 3.663 123.626 119.950 0.021 0.000 2.828 134 F HA 0.520 5.036 4.527 -0.018 0.000 0.355 134 F C -0.174 175.638 175.800 0.020 0.000 1.200 134 F CA -0.745 57.268 58.000 0.022 0.000 1.062 134 F CB 1.285 40.300 39.000 0.024 0.000 1.351 134 F HN 0.384 nan 8.300 nan 0.000 0.504 135 M N 5.093 124.396 119.600 -0.495 0.000 2.429 135 M HA 0.085 4.555 4.480 -0.018 0.000 0.334 135 M C -0.185 175.732 176.300 -0.639 0.000 1.560 135 M CA 0.299 55.360 55.300 -0.398 0.000 1.291 135 M CB -0.113 32.325 32.600 -0.270 0.000 1.754 135 M HN 0.593 nan 8.290 nan 0.000 0.456 136 N N 2.506 121.005 118.700 -0.334 0.000 2.476 136 N HA 0.258 4.987 4.740 -0.018 0.000 0.275 136 N C -0.563 174.873 175.510 -0.124 0.000 1.190 136 N CA -0.086 52.879 53.050 -0.142 0.000 0.977 136 N CB 0.785 39.395 38.487 0.204 0.000 1.200 136 N HN 0.476 nan 8.380 nan 0.000 0.515 137 K N -0.490 119.860 120.400 -0.084 0.000 3.125 137 K HA -0.146 4.164 4.320 -0.018 0.000 0.268 137 K C 0.799 177.329 176.600 -0.116 0.000 1.078 137 K CA 0.646 56.864 56.287 -0.114 0.000 0.775 137 K CB -2.283 30.147 32.500 -0.115 0.000 1.253 137 K HN 0.422 nan 8.250 nan 0.000 0.486 138 V N -1.630 118.224 119.914 -0.100 0.000 2.809 138 V HA -0.205 3.905 4.120 -0.018 0.000 0.256 138 V C 2.041 178.124 176.094 -0.019 0.000 1.080 138 V CA 1.758 64.033 62.300 -0.041 0.000 1.102 138 V CB -0.274 31.570 31.823 0.035 0.000 0.705 138 V HN 0.454 nan 8.190 nan 0.000 0.475 139 D N 0.478 120.819 120.400 -0.098 0.000 2.384 139 D HA -0.190 4.439 4.640 -0.018 0.000 0.222 139 D C 1.688 177.941 176.300 -0.078 0.000 0.976 139 D CA 1.197 55.127 54.000 -0.117 0.000 0.915 139 D CB -0.160 40.447 40.800 -0.322 0.000 0.896 139 D HN 0.536 nan 8.370 nan 0.000 0.523 140 M N 0.291 119.846 119.600 -0.075 0.000 2.333 140 M HA 0.155 4.624 4.480 -0.018 0.000 0.257 140 M C -0.248 176.025 176.300 -0.045 0.000 1.078 140 M CA -0.040 55.222 55.300 -0.063 0.000 1.005 140 M CB 1.828 34.381 32.600 -0.078 0.000 1.444 140 M HN -0.223 nan 8.290 nan 0.000 0.496 141 V N 0.589 120.483 119.914 -0.034 0.000 2.417 141 V HA 0.191 4.300 4.120 -0.018 0.000 0.291 141 V C -0.318 175.771 176.094 -0.009 0.000 1.024 141 V CA -0.433 61.852 62.300 -0.026 0.000 0.861 141 V CB 1.676 33.479 31.823 -0.033 0.000 0.985 141 V HN 0.122 nan 8.190 nan 0.000 0.436 142 D N 1.514 121.907 120.400 -0.010 0.000 2.255 142 D HA -0.014 4.616 4.640 -0.018 0.000 0.224 142 D C 0.774 177.071 176.300 -0.005 0.000 0.997 142 D CA 0.679 54.676 54.000 -0.003 0.000 0.906 142 D CB 0.068 40.865 40.800 -0.006 0.000 1.047 142 D HN 0.643 nan 8.370 nan 0.000 0.458 143 D N 0.174 120.568 120.400 -0.010 0.000 2.426 143 D HA -0.010 4.619 4.640 -0.018 0.000 0.261 143 D C -1.767 174.525 176.300 -0.013 0.000 1.245 143 D CA -1.263 52.730 54.000 -0.011 0.000 0.917 143 D CB 1.297 42.089 40.800 -0.014 0.000 1.123 143 D HN -0.037 nan 8.370 nan 0.000 0.508 144 P HA -0.093 nan 4.420 nan 0.000 0.219 144 P C 1.070 178.360 177.300 -0.017 0.000 1.150 144 P CA 0.631 63.723 63.100 -0.013 0.000 0.814 144 P CB 0.245 31.938 31.700 -0.011 0.000 0.787 145 E N -0.683 119.508 120.200 -0.015 0.000 2.204 145 E HA -0.172 4.168 4.350 -0.018 0.000 0.195 145 E C 1.598 178.186 176.600 -0.019 0.000 0.990 145 E CA 0.614 57.004 56.400 -0.016 0.000 0.821 145 E CB -0.358 29.334 29.700 -0.014 0.000 0.750 145 E HN 0.052 nan 8.360 nan 0.000 0.477 146 L N 0.347 121.557 121.223 -0.020 0.000 2.109 146 L HA -0.106 4.224 4.340 -0.018 0.000 0.207 146 L C 2.085 178.937 176.870 -0.030 0.000 1.086 146 L CA 1.217 56.042 54.840 -0.025 0.000 0.760 146 L CB -0.277 41.766 42.059 -0.026 0.000 0.910 146 L HN 0.225 nan 8.230 nan 0.000 0.437 147 L N -1.156 120.048 121.223 -0.031 0.000 2.141 147 L HA -0.176 4.154 4.340 -0.018 0.000 0.209 147 L C 2.043 178.891 176.870 -0.035 0.000 1.094 147 L CA 0.774 55.591 54.840 -0.039 0.000 0.763 147 L CB -0.675 41.362 42.059 -0.038 0.000 0.908 147 L HN 0.257 nan 8.230 nan 0.000 0.437 148 D N 0.236 120.620 120.400 -0.028 0.000 2.097 148 D HA -0.136 4.493 4.640 -0.018 0.000 0.197 148 D C 2.251 178.537 176.300 -0.023 0.000 0.984 148 D CA 1.061 55.047 54.000 -0.024 0.000 0.826 148 D CB -0.080 40.709 40.800 -0.020 0.000 0.973 148 D HN 0.098 nan 8.370 nan 0.000 0.460 149 L N 0.663 121.873 121.223 -0.021 0.000 2.012 149 L HA -0.166 4.163 4.340 -0.018 0.000 0.210 149 L C 2.593 179.450 176.870 -0.020 0.000 1.073 149 L CA 1.021 55.850 54.840 -0.019 0.000 0.748 149 L CB -0.886 41.161 42.059 -0.019 0.000 0.891 149 L HN -0.060 nan 8.230 nan 0.000 0.431 150 V N -0.515 119.383 119.914 -0.027 0.000 2.287 150 V HA -0.342 3.768 4.120 -0.018 0.000 0.248 150 V C 2.545 178.625 176.094 -0.024 0.000 1.053 150 V CA 2.035 64.318 62.300 -0.028 0.000 1.027 150 V CB -0.606 31.191 31.823 -0.044 0.000 0.646 150 V HN 0.584 nan 8.190 nan 0.000 0.447 151 E N -0.377 119.806 120.200 -0.029 0.000 2.085 151 E HA -0.284 4.055 4.350 -0.018 0.000 0.194 151 E C 2.250 178.841 176.600 -0.015 0.000 0.994 151 E CA 1.689 58.074 56.400 -0.026 0.000 0.801 151 E CB -0.188 29.493 29.700 -0.032 0.000 0.743 151 E HN 0.482 nan 8.360 nan 0.000 0.453 152 M N 1.040 120.632 119.600 -0.014 0.000 2.117 152 M HA -0.176 4.294 4.480 -0.018 0.000 0.262 152 M C 1.520 177.818 176.300 -0.003 0.000 1.065 152 M CA 1.816 57.111 55.300 -0.008 0.000 1.114 152 M CB -0.411 32.183 32.600 -0.009 0.000 1.361 152 M HN 0.106 nan 8.290 nan 0.000 0.408 153 E N -0.549 119.649 120.200 -0.003 0.000 2.150 153 E HA -0.117 4.222 4.350 -0.018 0.000 0.193 153 E C 1.974 178.582 176.600 0.013 0.000 0.985 153 E CA 1.194 57.596 56.400 0.003 0.000 0.814 153 E CB -0.053 29.648 29.700 0.001 0.000 0.752 153 E HN 0.392 nan 8.360 nan 0.000 0.466 154 V N 1.181 121.102 119.914 0.011 0.000 2.667 154 V HA -0.179 3.930 4.120 -0.018 0.000 0.252 154 V C 2.120 178.229 176.094 0.026 0.000 1.065 154 V CA 1.436 63.748 62.300 0.021 0.000 1.083 154 V CB -0.410 31.421 31.823 0.013 0.000 0.692 154 V HN 0.177 nan 8.190 nan 0.000 0.468 155 R N 0.216 120.726 120.500 0.017 0.000 2.090 155 R HA -0.137 4.192 4.340 -0.018 0.000 0.228 155 R C 2.119 178.437 176.300 0.030 0.000 1.110 155 R CA 1.671 57.785 56.100 0.024 0.000 0.973 155 R CB -0.379 29.929 30.300 0.013 0.000 0.869 155 R HN 0.557 nan 8.270 nan 0.000 0.440 156 D N 0.686 121.096 120.400 0.016 0.000 2.144 156 D HA -0.153 4.476 4.640 -0.018 0.000 0.200 156 D C 1.742 178.041 176.300 -0.002 0.000 0.978 156 D CA 0.682 54.683 54.000 0.003 0.000 0.833 156 D CB 0.101 40.898 40.800 -0.006 0.000 0.961 156 D HN 0.002 nan 8.370 nan 0.000 0.470 157 L N -0.028 121.212 121.223 0.028 0.000 2.093 157 L HA 0.008 4.338 4.340 -0.018 0.000 0.208 157 L C 2.131 179.080 176.870 0.132 0.000 1.085 157 L CA 1.194 56.075 54.840 0.067 0.000 0.755 157 L CB -0.232 41.892 42.059 0.108 0.000 0.904 157 L HN 0.193 nan 8.230 nan 0.000 0.435 158 L N -1.028 120.272 121.223 0.127 0.000 2.072 158 L HA -0.130 4.200 4.340 -0.018 0.000 0.205 158 L C 1.995 178.998 176.870 0.222 0.000 1.079 158 L CA 0.724 55.689 54.840 0.207 0.000 0.752 158 L CB -0.607 41.531 42.059 0.132 0.000 0.906 158 L HN 0.294 nan 8.230 nan 0.000 0.436 159 N N -0.131 118.630 118.700 0.101 0.000 2.453 159 N HA -0.192 4.537 4.740 -0.018 0.000 0.183 159 N C 1.741 177.223 175.510 -0.047 0.000 1.041 159 N CA 0.750 53.829 53.050 0.048 0.000 0.900 159 N CB 0.001 38.501 38.487 0.022 0.000 0.961 159 N HN 0.449 nan 8.380 nan 0.000 0.443 160 Q N -0.500 119.212 119.800 -0.146 0.000 2.172 160 Q HA -0.058 4.272 4.340 -0.018 0.000 0.200 160 Q C 0.075 175.726 176.000 -0.583 0.000 0.964 160 Q CA 1.016 56.574 55.803 -0.409 0.000 0.855 160 Q CB 0.168 28.553 28.738 -0.589 0.000 0.918 160 Q HN 0.337 nan 8.270 nan 0.000 0.444 161 Y N 0.722 121.065 120.300 0.073 0.000 2.774 161 Y HA 0.220 4.760 4.550 -0.018 0.000 0.305 161 Y C -0.373 175.520 175.900 -0.011 0.000 1.067 161 Y CA -0.490 57.646 58.100 0.059 0.000 1.304 161 Y CB 0.514 39.074 38.460 0.165 0.000 1.209 161 Y HN 0.054 nan 8.280 nan 0.000 0.543 162 E N -1.464 118.747 120.200 0.018 0.000 2.722 162 E HA -0.273 4.067 4.350 -0.018 0.000 0.265 162 E C -0.732 175.808 176.600 -0.101 0.000 1.081 162 E CA 0.699 57.061 56.400 -0.063 0.000 0.781 162 E CB -2.037 27.585 29.700 -0.130 0.000 1.372 162 E HN 0.381 nan 8.360 nan 0.000 0.423 163 F N 0.770 120.750 119.950 0.049 0.000 2.377 163 F HA 0.296 4.813 4.527 -0.017 0.000 0.328 163 F C -1.367 174.478 175.800 0.074 0.000 1.094 163 F CA -2.118 55.920 58.000 0.062 0.000 1.093 163 F CB 0.727 39.785 39.000 0.096 0.000 1.214 163 F HN -0.272 nan 8.300 nan 0.000 0.518 164 P HA 0.084 nan 4.420 nan 0.000 0.230 164 P C 0.743 178.170 177.300 0.212 0.000 1.791 164 P CA 0.258 63.506 63.100 0.247 0.000 1.020 164 P CB -0.100 31.784 31.700 0.305 0.000 1.977 165 G N 2.151 111.053 108.800 0.170 0.000 2.475 165 G HA2 -0.253 3.696 3.960 -0.018 0.000 0.220 165 G HA3 -0.253 3.696 3.960 -0.018 0.000 0.220 165 G C 1.039 175.975 174.900 0.060 0.000 1.125 165 G CA 0.595 45.760 45.100 0.108 0.000 0.755 165 G HN 0.281 nan 8.290 nan 0.000 0.565 166 D N -0.195 120.240 120.400 0.057 0.000 2.234 166 D HA -0.029 4.600 4.640 -0.018 0.000 0.205 166 D C 2.067 178.377 176.300 0.017 0.000 0.962 166 D CA 0.706 54.724 54.000 0.030 0.000 0.855 166 D CB 0.053 40.872 40.800 0.031 0.000 0.951 166 D HN 0.534 nan 8.370 nan 0.000 0.500 167 E N 0.529 120.752 120.200 0.038 0.000 2.340 167 E HA 0.008 4.348 4.350 -0.018 0.000 0.194 167 E C 0.206 176.718 176.600 -0.147 0.000 0.996 167 E CA -0.044 56.360 56.400 0.007 0.000 0.869 167 E CB 0.719 30.485 29.700 0.110 0.000 0.835 167 E HN -0.129 nan 8.360 nan 0.000 0.493 168 V N 3.982 123.829 119.914 -0.112 0.000 2.540 168 V HA 0.012 4.121 4.120 -0.018 0.000 0.297 168 V C -2.190 173.747 176.094 -0.261 0.000 1.024 168 V CA -0.740 61.403 62.300 -0.262 0.000 1.105 168 V CB 0.549 32.361 31.823 -0.019 0.000 0.938 168 V HN 0.188 nan 8.190 nan 0.000 0.482 169 P HA 0.137 nan 4.420 nan 0.000 0.271 169 P C -0.711 176.542 177.300 -0.077 0.000 1.233 169 P CA 0.105 63.088 63.100 -0.195 0.000 0.764 169 P CB 0.463 32.048 31.700 -0.191 0.000 0.825 170 V N 6.438 126.322 119.914 -0.050 0.000 2.284 170 V HA 0.272 4.381 4.120 -0.018 0.000 0.274 170 V C 0.349 176.427 176.094 -0.026 0.000 1.023 170 V CA -0.347 61.937 62.300 -0.028 0.000 0.808 170 V CB 0.497 32.298 31.823 -0.037 0.000 1.035 170 V HN 0.454 nan 8.190 nan 0.000 0.445 171 I N 5.470 126.044 120.570 0.007 0.000 2.301 171 I HA 0.362 4.522 4.170 -0.018 0.000 0.292 171 I C 0.795 176.814 176.117 -0.164 0.000 1.046 171 I CA -0.213 61.094 61.300 0.011 0.000 1.282 171 I CB 0.570 38.667 38.000 0.161 0.000 1.409 171 I HN 0.485 nan 8.210 nan 0.000 0.484 172 R N 4.657 125.056 120.500 -0.168 0.000 2.539 172 R HA 0.724 5.054 4.340 -0.018 0.000 0.275 172 R C 0.371 176.514 176.300 -0.261 0.000 1.077 172 R CA -0.379 55.558 56.100 -0.271 0.000 1.097 172 R CB 1.101 31.324 30.300 -0.128 0.000 1.018 172 R HN 0.848 nan 8.270 nan 0.000 0.483 173 G N -0.546 108.039 108.800 -0.359 0.000 2.341 173 G HA2 0.265 4.214 3.960 -0.018 0.000 0.299 173 G HA3 0.265 4.214 3.960 -0.018 0.000 0.299 173 G C -1.594 173.337 174.900 0.052 0.000 1.274 173 G CA -0.492 44.610 45.100 0.003 0.000 0.853 173 G HN 0.427 nan 8.290 nan 0.000 0.493 174 S N -0.949 114.903 115.700 0.253 0.000 2.673 174 S HA 0.582 5.041 4.470 -0.018 0.000 0.256 174 S C 1.040 175.686 174.600 0.077 0.000 1.141 174 S CA 0.877 59.092 58.200 0.025 0.000 1.109 174 S CB 0.798 63.738 63.200 -0.433 0.000 1.101 174 S HN 1.952 nan 8.310 nan 0.000 0.471 175 A N 4.368 127.287 122.820 0.164 0.000 1.940 175 A HA -0.015 4.295 4.320 -0.018 0.000 0.219 175 A C 1.920 179.470 177.584 -0.055 0.000 1.176 175 A CA 1.676 53.733 52.037 0.034 0.000 0.631 175 A CB -0.676 18.333 19.000 0.015 0.000 0.814 175 A HN 0.868 nan 8.150 nan 0.000 0.446 176 L N -0.849 120.320 121.223 -0.090 0.000 1.994 176 L HA -0.125 4.204 4.340 -0.018 0.000 0.208 176 L C 2.189 178.952 176.870 -0.178 0.000 1.071 176 L CA 1.739 56.497 54.840 -0.136 0.000 0.745 176 L CB -0.633 41.334 42.059 -0.154 0.000 0.892 176 L HN 0.272 nan 8.230 nan 0.000 0.431 177 L N -0.258 120.792 121.223 -0.288 0.000 2.083 177 L HA -0.117 4.212 4.340 -0.018 0.000 0.209 177 L C 2.642 179.416 176.870 -0.161 0.000 1.083 177 L CA 1.932 56.551 54.840 -0.369 0.000 0.752 177 L CB -1.643 39.850 42.059 -0.945 0.000 0.899 177 L HN 0.368 nan 8.230 nan 0.000 0.433 178 A N -1.164 121.614 122.820 -0.071 0.000 1.930 178 A HA -0.156 4.153 4.320 -0.018 0.000 0.217 178 A C 2.249 179.781 177.584 -0.087 0.000 1.175 178 A CA 1.484 53.529 52.037 0.013 0.000 0.627 178 A CB -0.687 18.339 19.000 0.043 0.000 0.815 178 A HN 0.332 nan 8.150 nan 0.000 0.443 179 L N 0.153 121.296 121.223 -0.135 0.000 2.056 179 L HA -0.102 4.227 4.340 -0.018 0.000 0.207 179 L C 2.167 178.914 176.870 -0.205 0.000 1.078 179 L CA 2.278 56.975 54.840 -0.237 0.000 0.749 179 L CB -0.646 41.321 42.059 -0.153 0.000 0.901 179 L HN 0.510 nan 8.230 nan 0.000 0.433 180 E N -0.599 119.556 120.200 -0.075 0.000 2.058 180 E HA -0.313 4.027 4.350 -0.018 0.000 0.194 180 E C 2.034 178.626 176.600 -0.013 0.000 0.997 180 E CA 1.425 57.825 56.400 -0.001 0.000 0.801 180 E CB -0.154 29.513 29.700 -0.055 0.000 0.746 180 E HN 0.497 nan 8.360 nan 0.000 0.450 181 E N 0.739 120.917 120.200 -0.035 0.000 2.085 181 E HA -0.195 4.144 4.350 -0.018 0.000 0.194 181 E C 1.879 178.452 176.600 -0.045 0.000 0.994 181 E CA 1.304 57.702 56.400 -0.003 0.000 0.801 181 E CB -0.043 29.688 29.700 0.053 0.000 0.743 181 E HN 0.101 nan 8.360 nan 0.000 0.453 182 M N -0.210 119.295 119.600 -0.159 0.000 2.446 182 M HA -0.106 4.364 4.480 -0.018 0.000 0.263 182 M C 1.652 177.778 176.300 -0.289 0.000 1.066 182 M CA 1.462 56.622 55.300 -0.234 0.000 1.087 182 M CB -0.934 31.432 32.600 -0.391 0.000 1.406 182 M HN 0.310 nan 8.290 nan 0.000 0.459 183 H N -0.065 118.877 119.070 -0.213 0.000 2.329 183 H HA -0.014 4.532 4.556 -0.018 0.000 0.306 183 H C 2.087 177.391 175.328 -0.039 0.000 1.062 183 H CA 1.336 57.303 56.048 -0.135 0.000 1.364 183 H CB 0.177 29.844 29.762 -0.158 0.000 1.409 183 H HN 0.265 nan 8.280 nan 0.000 0.519 184 K N 0.696 121.153 120.400 0.095 0.000 2.044 184 K HA -0.103 4.206 4.320 -0.018 0.000 0.210 184 K C -0.043 176.588 176.600 0.053 0.000 1.049 184 K CA 1.555 57.877 56.287 0.059 0.000 0.927 184 K CB -0.050 32.474 32.500 0.040 0.000 0.713 184 K HN 0.531 nan 8.250 nan 0.000 0.443 185 N N -0.034 118.693 118.700 0.046 0.000 2.607 185 N HA 0.130 4.860 4.740 -0.018 0.000 0.271 185 N C -2.708 172.833 175.510 0.051 0.000 1.142 185 N CA -1.205 51.874 53.050 0.048 0.000 0.810 185 N CB 1.825 40.338 38.487 0.044 0.000 1.306 185 N HN -0.125 nan 8.380 nan 0.000 0.536 186 P HA -0.041 nan 4.420 nan 0.000 0.245 186 P C 0.740 178.092 177.300 0.086 0.000 1.212 186 P CA 0.598 63.752 63.100 0.091 0.000 0.774 186 P CB 0.480 32.252 31.700 0.120 0.000 0.999 187 K N 0.090 120.532 120.400 0.070 0.000 2.400 187 K HA 0.064 4.373 4.320 -0.018 0.000 0.194 187 K C 0.109 176.752 176.600 0.071 0.000 1.033 187 K CA 0.180 56.505 56.287 0.064 0.000 1.021 187 K CB -0.166 32.363 32.500 0.049 0.000 0.808 187 K HN -0.043 nan 8.250 nan 0.000 0.505 188 T N 2.627 117.228 114.554 0.077 0.000 2.819 188 T HA -0.058 4.281 4.350 -0.018 0.000 0.282 188 T C 0.008 174.778 174.700 0.118 0.000 1.013 188 T CA 0.807 62.959 62.100 0.087 0.000 1.159 188 T CB 0.580 69.504 68.868 0.093 0.000 1.007 188 T HN 0.173 nan 8.240 nan 0.000 0.514 189 K N 1.580 122.033 120.400 0.087 0.000 2.354 189 K HA 0.466 4.776 4.320 -0.018 0.000 0.238 189 K C 0.565 177.186 176.600 0.035 0.000 1.068 189 K CA -1.115 55.213 56.287 0.068 0.000 0.925 189 K CB 1.306 33.807 32.500 0.001 0.000 1.286 189 K HN 0.401 nan 8.250 nan 0.000 0.500 190 R N -0.140 120.282 120.500 -0.130 0.000 2.643 190 R HA 0.031 4.361 4.340 -0.018 0.000 0.270 190 R C 0.557 176.801 176.300 -0.093 0.000 1.061 190 R CA 1.567 57.546 56.100 -0.202 0.000 1.107 190 R CB 0.123 30.117 30.300 -0.510 0.000 0.999 190 R HN 0.878 nan 8.270 nan 0.000 0.460 191 G N 2.417 111.190 108.800 -0.046 0.000 2.205 191 G HA2 -0.312 3.638 3.960 -0.018 0.000 0.261 191 G HA3 -0.312 3.638 3.960 -0.018 0.000 0.261 191 G C 0.599 175.490 174.900 -0.015 0.000 0.980 191 G CA 0.631 45.710 45.100 -0.035 0.000 0.632 191 G HN 0.757 nan 8.290 nan 0.000 0.533 192 E N -0.397 119.807 120.200 0.006 0.000 2.250 192 E HA 0.062 4.402 4.350 -0.018 0.000 0.192 192 E C 0.826 177.441 176.600 0.023 0.000 0.986 192 E CA 0.303 56.712 56.400 0.016 0.000 0.849 192 E CB 0.248 29.965 29.700 0.028 0.000 0.797 192 E HN 0.412 nan 8.360 nan 0.000 0.482 193 N N 0.381 119.105 118.700 0.040 0.000 2.260 193 N HA -0.013 4.716 4.740 -0.018 0.000 0.293 193 N C 0.252 175.763 175.510 0.002 0.000 1.058 193 N CA 0.026 53.098 53.050 0.037 0.000 0.824 193 N CB 2.036 40.580 38.487 0.095 0.000 1.551 193 N HN 0.006 nan 8.380 nan 0.000 0.475 194 E N 2.207 122.333 120.200 -0.123 0.000 2.106 194 E HA -0.115 4.224 4.350 -0.018 0.000 0.192 194 E C 0.829 177.293 176.600 -0.226 0.000 0.984 194 E CA 1.009 57.254 56.400 -0.259 0.000 0.806 194 E CB -0.157 29.245 29.700 -0.495 0.000 0.750 194 E HN 0.678 nan 8.360 nan 0.000 0.458 195 W N 0.976 122.302 121.300 0.043 0.000 2.418 195 W HA -0.031 4.618 4.660 -0.018 0.000 0.292 195 W C 2.304 178.856 176.519 0.055 0.000 1.213 195 W CA 0.356 57.727 57.345 0.044 0.000 1.283 195 W CB -0.107 29.368 29.460 0.024 0.000 1.119 195 W HN -0.061 nan 8.180 nan 0.000 0.542 196 V N 0.412 120.482 119.914 0.260 0.000 2.427 196 V HA -0.264 3.845 4.120 -0.018 0.000 0.248 196 V C 1.544 177.782 176.094 0.239 0.000 1.051 196 V CA 1.962 64.378 62.300 0.193 0.000 1.048 196 V CB -0.785 31.150 31.823 0.188 0.000 0.666 196 V HN 0.041 nan 8.190 nan 0.000 0.456 197 D N -0.032 120.507 120.400 0.232 0.000 2.219 197 D HA -0.103 4.527 4.640 -0.018 0.000 0.205 197 D C 2.208 178.643 176.300 0.225 0.000 0.970 197 D CA 0.848 55.002 54.000 0.257 0.000 0.851 197 D CB -0.163 40.707 40.800 0.117 0.000 0.943 197 D HN 0.337 nan 8.370 nan 0.000 0.488 198 K N 0.150 120.660 120.400 0.183 0.000 2.288 198 K HA -0.018 4.291 4.320 -0.018 0.000 0.201 198 K C 1.635 178.375 176.600 0.233 0.000 1.048 198 K CA 0.342 56.751 56.287 0.203 0.000 0.956 198 K CB 0.323 32.967 32.500 0.241 0.000 0.746 198 K HN 0.205 nan 8.250 nan 0.000 0.461 199 I N -1.102 119.554 120.570 0.144 0.000 2.480 199 I HA -0.141 4.018 4.170 -0.018 0.000 0.251 199 I C 1.803 177.853 176.117 -0.111 0.000 1.124 199 I CA 0.853 62.126 61.300 -0.044 0.000 1.444 199 I CB -0.966 36.917 38.000 -0.195 0.000 1.098 199 I HN 0.206 nan 8.210 nan 0.000 0.428 200 W N 1.908 123.226 121.300 0.030 0.000 2.425 200 W HA -0.100 4.550 4.660 -0.018 0.000 0.277 200 W C 2.492 179.034 176.519 0.039 0.000 1.231 200 W CA 0.546 57.905 57.345 0.022 0.000 1.248 200 W CB -0.084 29.389 29.460 0.022 0.000 1.117 200 W HN 0.160 nan 8.180 nan 0.000 0.568 201 E N 0.001 120.361 120.200 0.267 0.000 2.077 201 E HA -0.257 4.082 4.350 -0.018 0.000 0.193 201 E C 2.010 178.707 176.600 0.162 0.000 0.989 201 E CA 1.344 57.858 56.400 0.190 0.000 0.800 201 E CB -0.459 29.334 29.700 0.156 0.000 0.746 201 E HN 0.182 nan 8.360 nan 0.000 0.452 202 L N 0.981 122.286 121.223 0.138 0.000 1.976 202 L HA -0.200 4.129 4.340 -0.018 0.000 0.209 202 L C 2.139 179.039 176.870 0.049 0.000 1.071 202 L CA 1.439 56.333 54.840 0.089 0.000 0.746 202 L CB -0.490 41.567 42.059 -0.003 0.000 0.890 202 L HN 0.140 nan 8.230 nan 0.000 0.432 203 L N -0.333 120.892 121.223 0.003 0.000 2.043 203 L HA -0.272 4.057 4.340 -0.018 0.000 0.212 203 L C 2.321 179.295 176.870 0.173 0.000 1.075 203 L CA 1.792 56.654 54.840 0.037 0.000 0.752 203 L CB -1.730 40.331 42.059 0.003 0.000 0.891 203 L HN 0.375 nan 8.230 nan 0.000 0.432 204 D N -0.506 120.023 120.400 0.214 0.000 2.144 204 D HA -0.085 4.544 4.640 -0.018 0.000 0.200 204 D C 2.230 178.627 176.300 0.161 0.000 0.978 204 D CA 1.304 55.423 54.000 0.200 0.000 0.833 204 D CB 0.135 41.046 40.800 0.185 0.000 0.961 204 D HN 0.276 nan 8.370 nan 0.000 0.470 205 A N 0.643 123.547 122.820 0.141 0.000 1.898 205 A HA -0.114 4.196 4.320 -0.018 0.000 0.216 205 A C 2.337 180.024 177.584 0.171 0.000 1.181 205 A CA 0.812 52.930 52.037 0.135 0.000 0.620 205 A CB -0.675 18.392 19.000 0.111 0.000 0.819 205 A HN 0.183 nan 8.150 nan 0.000 0.442 206 I N -0.028 120.629 120.570 0.144 0.000 2.163 206 I HA -0.257 3.903 4.170 -0.018 0.000 0.243 206 I C 1.839 178.083 176.117 0.213 0.000 1.085 206 I CA 1.560 62.944 61.300 0.141 0.000 1.347 206 I CB -0.531 37.471 38.000 0.003 0.000 1.044 206 I HN 0.258 nan 8.210 nan 0.000 0.408 207 D N 0.737 121.282 120.400 0.242 0.000 2.178 207 D HA -0.173 4.456 4.640 -0.018 0.000 0.201 207 D C 1.943 178.342 176.300 0.165 0.000 0.980 207 D CA 1.388 55.537 54.000 0.247 0.000 0.842 207 D CB -0.059 40.882 40.800 0.236 0.000 0.948 207 D HN 0.505 nan 8.370 nan 0.000 0.472 208 E N -1.656 118.638 120.200 0.156 0.000 2.431 208 E HA -0.016 4.323 4.350 -0.018 0.000 0.200 208 E C 1.221 177.912 176.600 0.151 0.000 0.995 208 E CA -0.079 56.399 56.400 0.129 0.000 0.915 208 E CB 0.364 30.137 29.700 0.121 0.000 0.930 208 E HN 0.196 nan 8.360 nan 0.000 0.496 209 Y N 0.820 121.123 120.300 0.004 0.000 2.314 209 Y HA 0.254 4.793 4.550 -0.017 0.000 0.294 209 Y C 0.550 176.356 175.900 -0.157 0.000 1.139 209 Y CA -0.030 58.036 58.100 -0.057 0.000 1.162 209 Y CB 0.504 38.963 38.460 -0.002 0.000 1.121 209 Y HN -0.217 nan 8.280 nan 0.000 0.529 210 I N 5.066 125.565 120.570 -0.117 0.000 2.421 210 I HA 0.116 4.275 4.170 -0.018 0.000 0.291 210 I C -2.124 173.918 176.117 -0.126 0.000 1.089 210 I CA -1.627 59.572 61.300 -0.168 0.000 1.354 210 I CB 0.472 38.507 38.000 0.060 0.000 1.413 210 I HN 0.103 nan 8.210 nan 0.000 0.513 211 P HA 0.121 nan 4.420 nan 0.000 0.276 211 P C -0.524 176.763 177.300 -0.022 0.000 1.252 211 P CA -0.446 62.584 63.100 -0.117 0.000 0.802 211 P CB 0.677 32.275 31.700 -0.170 0.000 1.035 212 T N -0.972 113.579 114.554 -0.004 0.000 2.738 212 T HA 0.306 4.645 4.350 -0.018 0.000 0.293 212 T C -2.198 172.515 174.700 0.020 0.000 0.913 212 T CA -1.603 60.502 62.100 0.009 0.000 1.103 212 T CB -1.092 67.782 68.868 0.010 0.000 0.880 212 T HN 0.227 nan 8.240 nan 0.000 0.526 213 P HA 0.073 nan 4.420 nan 0.000 0.264 213 P C -0.135 177.188 177.300 0.039 0.000 1.179 213 P CA -0.462 62.666 63.100 0.046 0.000 0.763 213 P CB 0.318 32.045 31.700 0.046 0.000 0.806 214 V N 5.026 124.964 119.914 0.040 0.000 2.529 214 V HA 0.005 4.114 4.120 -0.018 0.000 0.292 214 V C 0.999 177.113 176.094 0.034 0.000 1.028 214 V CA 0.197 62.517 62.300 0.034 0.000 1.074 214 V CB -0.296 31.546 31.823 0.032 0.000 0.958 214 V HN 0.419 nan 8.190 nan 0.000 0.481 215 R N 3.571 124.092 120.500 0.035 0.000 2.216 215 R HA 0.229 4.559 4.340 -0.018 0.000 0.332 215 R C -0.190 176.130 176.300 0.034 0.000 1.056 215 R CA -0.501 55.622 56.100 0.038 0.000 0.901 215 R CB 0.269 30.596 30.300 0.045 0.000 1.039 215 R HN 0.576 nan 8.270 nan 0.000 0.456 216 D N 2.662 123.081 120.400 0.031 0.000 3.038 216 D HA -0.030 4.600 4.640 -0.018 0.000 0.243 216 D C 1.438 177.760 176.300 0.036 0.000 1.245 216 D CA 0.114 54.130 54.000 0.027 0.000 0.871 216 D CB 0.161 40.972 40.800 0.017 0.000 1.089 216 D HN 0.326 nan 8.370 nan 0.000 0.464 217 V N -1.290 118.650 119.914 0.043 0.000 3.241 217 V HA -0.150 3.960 4.120 -0.018 0.000 0.269 217 V C 1.399 177.521 176.094 0.047 0.000 1.151 217 V CA 1.219 63.551 62.300 0.053 0.000 1.158 217 V CB -0.397 31.456 31.823 0.049 0.000 0.764 217 V HN 0.156 nan 8.190 nan 0.000 0.508 218 D N -0.211 120.210 120.400 0.036 0.000 2.349 218 D HA 0.004 4.634 4.640 -0.018 0.000 0.215 218 D C 0.703 177.021 176.300 0.030 0.000 1.016 218 D CA 0.131 54.149 54.000 0.030 0.000 0.870 218 D CB 0.199 41.013 40.800 0.023 0.000 0.917 218 D HN 0.526 nan 8.370 nan 0.000 0.524 219 K N 0.917 121.336 120.400 0.033 0.000 2.095 219 K HA 0.429 4.739 4.320 -0.018 0.000 0.252 219 K C -2.633 173.994 176.600 0.045 0.000 0.977 219 K CA -2.076 54.228 56.287 0.028 0.000 0.900 219 K CB 1.253 33.761 32.500 0.014 0.000 1.060 219 K HN -0.147 nan 8.250 nan 0.000 0.449 220 P HA -0.104 nan 4.420 nan 0.000 0.265 220 P C -0.521 176.831 177.300 0.087 0.000 1.193 220 P CA 0.000 63.139 63.100 0.065 0.000 0.765 220 P CB 0.203 31.924 31.700 0.036 0.000 0.823 221 F N 4.672 124.615 119.950 -0.012 0.000 2.646 221 F HA 0.128 4.645 4.527 -0.018 0.000 0.363 221 F C -0.006 175.784 175.800 -0.016 0.000 1.143 221 F CA 0.629 58.621 58.000 -0.013 0.000 1.356 221 F CB 0.026 39.017 39.000 -0.015 0.000 1.055 221 F HN 0.175 nan 8.300 nan 0.000 0.606 222 L N 8.349 128.982 121.223 -0.984 0.000 2.795 222 L HA 0.302 4.631 4.340 -0.018 0.000 0.260 222 L C -1.716 174.643 176.870 -0.853 0.000 0.935 222 L CA -0.530 53.887 54.840 -0.706 0.000 0.985 222 L CB 1.357 43.227 42.059 -0.316 0.000 1.433 222 L HN 0.703 nan 8.230 nan 0.000 0.447 223 M N 6.729 125.896 119.600 -0.722 0.000 1.996 223 M HA 0.428 4.897 4.480 -0.018 0.000 0.268 223 M C -2.729 173.461 176.300 -0.183 0.000 0.888 223 M CA -1.608 53.447 55.300 -0.409 0.000 0.939 223 M CB 1.680 34.105 32.600 -0.291 0.000 1.736 223 M HN 0.191 nan 8.290 nan 0.000 0.407 224 P HA 0.052 nan 4.420 nan 0.000 0.261 224 P C -0.439 176.835 177.300 -0.043 0.000 1.203 224 P CA -0.073 62.985 63.100 -0.070 0.000 0.767 224 P CB 0.288 31.962 31.700 -0.043 0.000 0.785 225 V N 4.210 124.102 119.914 -0.036 0.000 2.529 225 V HA -0.001 4.108 4.120 -0.018 0.000 0.292 225 V C 1.540 177.618 176.094 -0.028 0.000 1.028 225 V CA 0.645 62.927 62.300 -0.031 0.000 1.074 225 V CB 0.720 32.523 31.823 -0.033 0.000 0.958 225 V HN 0.650 nan 8.190 nan 0.000 0.481 226 E N 2.367 122.546 120.200 -0.035 0.000 2.399 226 E HA 0.099 4.438 4.350 -0.018 0.000 0.205 226 E C -0.213 176.342 176.600 -0.075 0.000 0.906 226 E CA 0.218 56.602 56.400 -0.026 0.000 0.998 226 E CB 0.868 30.573 29.700 0.007 0.000 1.002 226 E HN 0.815 nan 8.360 nan 0.000 0.501 227 D N -0.702 119.611 120.400 -0.145 0.000 2.654 227 D HA 0.289 4.918 4.640 -0.018 0.000 0.231 227 D C -1.584 174.465 176.300 -0.419 0.000 1.239 227 D CA -0.476 53.331 54.000 -0.321 0.000 0.790 227 D CB 2.443 42.983 40.800 -0.433 0.000 1.480 227 D HN -0.180 nan 8.370 nan 0.000 0.442 228 V N 2.933 122.533 119.914 -0.524 0.000 2.443 228 V HA 0.561 4.670 4.120 -0.018 0.000 0.293 228 V C -0.582 175.227 176.094 -0.474 0.000 1.021 228 V CA -0.661 61.416 62.300 -0.373 0.000 0.848 228 V CB 0.978 32.695 31.823 -0.175 0.000 0.998 228 V HN 0.352 nan 8.190 nan 0.000 0.424 229 F N 1.286 121.228 119.950 -0.014 0.000 2.523 229 F HA 0.690 5.207 4.527 -0.017 0.000 0.329 229 F C 0.714 176.508 175.800 -0.010 0.000 1.061 229 F CA -0.779 57.214 58.000 -0.011 0.000 0.967 229 F CB 2.140 41.130 39.000 -0.016 0.000 1.218 229 F HN 0.278 nan 8.300 nan 0.000 0.480 230 T N 3.231 117.909 114.554 0.207 0.000 2.977 230 T HA 0.479 4.818 4.350 -0.018 0.000 0.346 230 T C -0.198 174.556 174.700 0.089 0.000 1.140 230 T CA -0.303 61.861 62.100 0.108 0.000 1.040 230 T CB -0.139 68.770 68.868 0.067 0.000 1.046 230 T HN 0.279 nan 8.240 nan 0.000 0.494 231 I N 3.135 123.746 120.570 0.069 0.000 2.337 231 I HA 0.130 4.289 4.170 -0.018 0.000 0.291 231 I C 0.881 177.008 176.117 0.017 0.000 1.046 231 I CA -0.467 60.850 61.300 0.028 0.000 1.324 231 I CB 0.736 38.741 38.000 0.009 0.000 1.409 231 I HN 0.434 nan 8.210 nan 0.000 0.494 232 T N 5.662 120.222 114.554 0.010 0.000 2.871 232 T HA 0.148 4.487 4.350 -0.018 0.000 0.296 232 T C 1.209 175.910 174.700 0.002 0.000 0.998 232 T CA 1.113 63.217 62.100 0.007 0.000 1.162 232 T CB 0.684 69.555 68.868 0.005 0.000 0.947 232 T HN 1.080 nan 8.240 nan 0.000 0.536 233 G N 3.457 112.259 108.800 0.003 0.000 2.253 233 G HA2 -0.272 3.678 3.960 -0.018 0.000 0.251 233 G HA3 -0.272 3.678 3.960 -0.018 0.000 0.251 233 G C 1.323 176.223 174.900 -0.000 0.000 0.998 233 G CA 0.257 45.357 45.100 0.000 0.000 0.621 233 G HN 0.577 nan 8.290 nan 0.000 0.524 234 R N 0.229 120.730 120.500 0.002 0.000 2.098 234 R HA 0.517 4.846 4.340 -0.018 0.000 0.203 234 R C 1.484 177.787 176.300 0.006 0.000 1.166 234 R CA 1.855 57.956 56.100 0.001 0.000 1.090 234 R CB -0.200 30.100 30.300 -0.001 0.000 0.992 234 R HN 1.502 nan 8.270 nan 0.000 0.477 235 G N -0.191 108.617 108.800 0.013 0.000 2.291 235 G HA2 -0.118 3.832 3.960 -0.018 0.000 0.249 235 G HA3 -0.118 3.832 3.960 -0.018 0.000 0.249 235 G C -1.208 173.710 174.900 0.030 0.000 1.340 235 G CA -0.621 44.489 45.100 0.017 0.000 1.017 235 G HN 0.066 nan 8.290 nan 0.000 0.470 236 T N 0.287 114.858 114.554 0.029 0.000 2.845 236 T HA 0.608 4.948 4.350 -0.018 0.000 0.288 236 T C -0.229 174.501 174.700 0.050 0.000 0.980 236 T CA -0.202 61.922 62.100 0.040 0.000 1.071 236 T CB 1.689 70.570 68.868 0.023 0.000 0.941 236 T HN 0.864 nan 8.240 nan 0.000 0.487 237 V N 1.938 121.904 119.914 0.086 0.000 2.656 237 V HA 0.774 4.883 4.120 -0.018 0.000 0.307 237 V C -0.171 175.982 176.094 0.099 0.000 1.051 237 V CA -1.002 61.360 62.300 0.103 0.000 0.893 237 V CB 1.846 33.756 31.823 0.146 0.000 0.999 237 V HN 1.092 nan 8.190 nan 0.000 0.426 238 A N 2.966 125.823 122.820 0.062 0.000 2.337 238 A HA 0.939 5.248 4.320 -0.018 0.000 0.329 238 A C -0.012 177.597 177.584 0.041 0.000 1.146 238 A CA -0.393 51.658 52.037 0.023 0.000 0.800 238 A CB 1.432 20.440 19.000 0.013 0.000 1.220 238 A HN 0.975 nan 8.150 nan 0.000 0.472 239 T N -0.881 113.679 114.554 0.010 0.000 2.893 239 T HA 0.896 5.235 4.350 -0.018 0.000 0.291 239 T C -0.074 174.609 174.700 -0.028 0.000 1.028 239 T CA -0.142 61.962 62.100 0.007 0.000 0.995 239 T CB 1.779 70.684 68.868 0.061 0.000 1.051 239 T HN 2.209 nan 8.240 nan 0.000 0.470 240 G N 0.795 109.575 108.800 -0.034 0.000 2.313 240 G HA2 0.449 4.398 3.960 -0.018 0.000 0.296 240 G HA3 0.449 4.398 3.960 -0.018 0.000 0.296 240 G C -1.829 173.061 174.900 -0.015 0.000 1.356 240 G CA -1.196 43.891 45.100 -0.022 0.000 0.833 240 G HN 0.814 nan 8.290 nan 0.000 0.552 241 R N 0.437 120.936 120.500 -0.001 0.000 2.229 241 R HA 0.490 4.819 4.340 -0.018 0.000 0.328 241 R C 0.225 176.516 176.300 -0.015 0.000 1.009 241 R CA -0.674 55.432 56.100 0.010 0.000 0.864 241 R CB 0.312 30.632 30.300 0.033 0.000 1.085 241 R HN 0.442 nan 8.270 nan 0.000 0.453 242 I N 4.458 125.027 120.570 -0.001 0.000 2.742 242 I HA -0.117 4.043 4.170 -0.018 0.000 0.287 242 I C 1.119 177.208 176.117 -0.047 0.000 1.186 242 I CA 0.254 61.535 61.300 -0.032 0.000 1.417 242 I CB 0.759 38.805 38.000 0.076 0.000 1.377 242 I HN 0.697 nan 8.210 nan 0.000 0.556 243 E N 5.897 126.028 120.200 -0.115 0.000 2.122 243 E HA 0.025 4.364 4.350 -0.018 0.000 0.190 243 E C 0.088 176.655 176.600 -0.055 0.000 0.977 243 E CA 1.011 57.365 56.400 -0.076 0.000 0.820 243 E CB 0.380 30.025 29.700 -0.092 0.000 0.770 243 E HN 0.529 nan 8.360 nan 0.000 0.462 244 R N -1.979 118.471 120.500 -0.084 0.000 2.692 244 R HA 0.625 4.954 4.340 -0.018 0.000 0.269 244 R C 0.370 176.695 176.300 0.041 0.000 1.030 244 R CA -0.414 55.675 56.100 -0.019 0.000 0.882 244 R CB 0.320 30.607 30.300 -0.022 0.000 1.250 244 R HN 0.164 nan 8.270 nan 0.000 0.465 245 G N 1.066 109.929 108.800 0.104 0.000 2.681 245 G HA2 -0.206 3.743 3.960 -0.018 0.000 0.220 245 G HA3 -0.206 3.743 3.960 -0.018 0.000 0.220 245 G C -1.277 173.763 174.900 0.233 0.000 1.353 245 G CA -0.098 45.120 45.100 0.196 0.000 0.872 245 G HN 0.739 nan 8.290 nan 0.000 0.557 246 K N -1.882 118.647 120.400 0.215 0.000 2.466 246 K HA 0.778 5.087 4.320 -0.018 0.000 0.260 246 K C -1.348 175.170 176.600 -0.136 0.000 1.011 246 K CA -0.672 55.666 56.287 0.085 0.000 0.871 246 K CB 3.027 35.541 32.500 0.022 0.000 1.404 246 K HN 1.225 nan 8.250 nan 0.000 0.450 247 V N 2.439 122.233 119.914 -0.199 0.000 2.674 247 V HA 0.245 4.355 4.120 -0.018 0.000 0.279 247 V C -1.589 174.380 176.094 -0.209 0.000 1.051 247 V CA -0.517 61.550 62.300 -0.388 0.000 0.912 247 V CB 1.132 32.521 31.823 -0.724 0.000 1.044 247 V HN 0.764 nan 8.190 nan 0.000 0.464 248 K N 5.150 125.447 120.400 -0.171 0.000 2.139 248 K HA 0.828 5.137 4.320 -0.018 0.000 0.243 248 K C 0.009 176.543 176.600 -0.110 0.000 0.983 248 K CA -0.604 55.617 56.287 -0.109 0.000 0.890 248 K CB 2.000 34.453 32.500 -0.078 0.000 1.090 248 K HN 0.711 nan 8.250 nan 0.000 0.445 249 V N -1.660 118.207 119.914 -0.077 0.000 2.999 249 V HA 0.335 4.444 4.120 -0.018 0.000 0.307 249 V C 1.081 177.136 176.094 -0.064 0.000 1.084 249 V CA 0.569 62.828 62.300 -0.067 0.000 1.155 249 V CB -0.119 31.676 31.823 -0.047 0.000 0.975 249 V HN 1.163 nan 8.190 nan 0.000 0.490 250 G N 1.785 110.549 108.800 -0.059 0.000 2.205 250 G HA2 -0.210 3.739 3.960 -0.018 0.000 0.261 250 G HA3 -0.210 3.739 3.960 -0.018 0.000 0.261 250 G C -0.124 174.739 174.900 -0.062 0.000 0.980 250 G CA 0.294 45.363 45.100 -0.051 0.000 0.632 250 G HN 0.938 nan 8.290 nan 0.000 0.533 251 D N 0.900 121.247 120.400 -0.089 0.000 2.350 251 D HA 0.452 5.081 4.640 -0.018 0.000 0.249 251 D C 0.409 176.653 176.300 -0.094 0.000 1.119 251 D CA 0.019 53.953 54.000 -0.109 0.000 0.886 251 D CB 1.174 41.866 40.800 -0.180 0.000 1.195 251 D HN 0.486 nan 8.370 nan 0.000 0.437 252 E N 1.225 121.383 120.200 -0.070 0.000 2.227 252 E HA 0.439 4.779 4.350 -0.018 0.000 0.282 252 E C -0.859 175.722 176.600 -0.032 0.000 1.015 252 E CA -0.743 55.631 56.400 -0.043 0.000 0.823 252 E CB 1.019 30.703 29.700 -0.027 0.000 1.081 252 E HN 0.276 nan 8.360 nan 0.000 0.396 253 V N 0.500 120.410 119.914 -0.006 0.000 3.078 253 V HA 0.591 4.700 4.120 -0.018 0.000 0.311 253 V C -0.843 175.277 176.094 0.044 0.000 1.138 253 V CA -0.961 61.367 62.300 0.047 0.000 1.007 253 V CB 1.918 33.804 31.823 0.105 0.000 1.045 253 V HN 0.704 nan 8.190 nan 0.000 0.432 254 E N 1.819 122.053 120.200 0.055 0.000 2.195 254 E HA 0.588 4.928 4.350 -0.018 0.000 0.271 254 E C -1.094 175.518 176.600 0.019 0.000 0.923 254 E CA -0.775 55.639 56.400 0.024 0.000 0.790 254 E CB 2.622 32.326 29.700 0.007 0.000 1.155 254 E HN 0.689 nan 8.360 nan 0.000 0.402 255 I N 3.687 124.259 120.570 0.003 0.000 2.282 255 I HA 0.111 4.271 4.170 -0.018 0.000 0.290 255 I C 0.051 176.152 176.117 -0.027 0.000 1.090 255 I CA -0.608 60.687 61.300 -0.008 0.000 1.231 255 I CB 0.335 38.330 38.000 -0.007 0.000 1.434 255 I HN 0.189 nan 8.210 nan 0.000 0.487 256 V N 4.401 124.291 119.914 -0.041 0.000 2.539 256 V HA 1.016 5.125 4.120 -0.018 0.000 0.292 256 V C 0.305 176.356 176.094 -0.072 0.000 1.045 256 V CA 0.136 62.398 62.300 -0.064 0.000 0.945 256 V CB 1.061 32.833 31.823 -0.085 0.000 0.993 256 V HN 0.980 nan 8.190 nan 0.000 0.464 257 G N 3.255 112.008 108.800 -0.078 0.000 2.663 257 G HA2 0.045 3.994 3.960 -0.018 0.000 0.686 257 G HA3 0.045 3.994 3.960 -0.018 0.000 0.686 257 G C -0.302 174.567 174.900 -0.053 0.000 1.246 257 G CA -0.572 44.483 45.100 -0.076 0.000 0.795 257 G HN 2.130 nan 8.290 nan 0.000 0.627 258 L N -1.939 119.256 121.223 -0.047 0.000 3.742 258 L HA -0.003 4.326 4.340 -0.018 0.000 0.431 258 L C 0.812 177.664 176.870 -0.029 0.000 1.220 258 L CA 1.385 56.205 54.840 -0.032 0.000 0.863 258 L CB -1.760 40.283 42.059 -0.025 0.000 1.751 258 L HN 2.486 nan 8.230 nan 0.000 0.922 259 A N -2.634 120.167 122.820 -0.032 0.000 2.594 259 A HA 0.586 4.896 4.320 -0.018 0.000 0.301 259 A C -2.294 175.272 177.584 -0.030 0.000 1.022 259 A CA -0.642 51.379 52.037 -0.027 0.000 0.738 259 A CB 0.633 19.618 19.000 -0.026 0.000 1.263 259 A HN -0.061 nan 8.150 nan 0.000 0.409 260 P HA -0.117 nan 4.420 nan 0.000 0.216 260 P C 0.527 177.812 177.300 -0.025 0.000 1.150 260 P CA 1.701 64.787 63.100 -0.023 0.000 0.837 260 P CB 0.147 31.837 31.700 -0.017 0.000 0.786 261 E N -0.854 119.331 120.200 -0.024 0.000 2.376 261 E HA 0.228 4.568 4.350 -0.018 0.000 0.254 261 E C -0.582 176.000 176.600 -0.030 0.000 1.213 261 E CA -0.208 56.178 56.400 -0.023 0.000 0.945 261 E CB 0.064 29.753 29.700 -0.018 0.000 1.057 261 E HN -0.213 nan 8.360 nan 0.000 0.479 262 T N 0.713 115.250 114.554 -0.028 0.000 3.658 262 T HA 0.204 4.543 4.350 -0.018 0.000 0.245 262 T C -0.232 174.455 174.700 -0.021 0.000 1.292 262 T CA -0.585 61.496 62.100 -0.031 0.000 1.598 262 T CB -0.041 68.804 68.868 -0.038 0.000 0.861 262 T HN 0.401 nan 8.240 nan 0.000 0.663 263 R N 2.110 122.600 120.500 -0.017 0.000 2.538 263 R HA 0.033 4.362 4.340 -0.018 0.000 0.273 263 R C -0.025 176.271 176.300 -0.007 0.000 0.967 263 R CA 0.728 56.821 56.100 -0.012 0.000 1.101 263 R CB 0.412 30.706 30.300 -0.011 0.000 0.908 263 R HN 0.344 nan 8.270 nan 0.000 0.411 264 K N 1.414 121.811 120.400 -0.006 0.000 2.118 264 K HA 0.367 4.676 4.320 -0.018 0.000 0.254 264 K C -0.449 176.150 176.600 -0.003 0.000 0.961 264 K CA -0.496 55.789 56.287 -0.003 0.000 0.876 264 K CB 2.086 34.583 32.500 -0.005 0.000 1.077 264 K HN 0.549 nan 8.250 nan 0.000 0.440 265 T N -0.112 114.441 114.554 -0.002 0.000 2.827 265 T HA 0.316 4.655 4.350 -0.018 0.000 0.328 265 T C -1.790 172.903 174.700 -0.011 0.000 1.598 265 T CA -0.674 61.423 62.100 -0.005 0.000 1.043 265 T CB 1.183 70.051 68.868 -0.000 0.000 1.447 265 T HN 0.165 nan 8.240 nan 0.000 0.491 266 V N 3.542 123.446 119.914 -0.016 0.000 2.483 266 V HA 0.627 4.737 4.120 -0.018 0.000 0.295 266 V C 0.501 176.577 176.094 -0.030 0.000 1.035 266 V CA -0.742 61.542 62.300 -0.027 0.000 0.896 266 V CB 1.622 33.429 31.823 -0.026 0.000 0.986 266 V HN 0.867 nan 8.190 nan 0.000 0.447 267 V N 2.163 122.049 119.914 -0.048 0.000 2.455 267 V HA 0.430 4.539 4.120 -0.018 0.000 0.273 267 V C 0.838 176.906 176.094 -0.043 0.000 1.045 267 V CA 0.584 62.855 62.300 -0.049 0.000 0.976 267 V CB 0.737 32.511 31.823 -0.081 0.000 0.993 267 V HN 1.029 nan 8.190 nan 0.000 0.475 268 T N 1.303 115.839 114.554 -0.030 0.000 3.134 268 T HA 0.633 4.973 4.350 -0.018 0.000 0.260 268 T C 0.629 175.314 174.700 -0.025 0.000 1.027 268 T CA 0.253 62.337 62.100 -0.026 0.000 0.913 268 T CB -0.167 68.691 68.868 -0.018 0.000 1.046 268 T HN 1.587 nan 8.240 nan 0.000 0.553 269 G N 0.085 108.867 108.800 -0.030 0.000 2.579 269 G HA2 0.510 4.460 3.960 -0.018 0.000 0.292 269 G HA3 0.510 4.460 3.960 -0.018 0.000 0.292 269 G C -2.143 172.736 174.900 -0.036 0.000 1.484 269 G CA -0.408 44.674 45.100 -0.029 0.000 0.813 269 G HN 0.668 nan 8.290 nan 0.000 0.515 270 V N 0.290 120.181 119.914 -0.039 0.000 2.697 270 V HA 0.730 4.840 4.120 -0.018 0.000 0.296 270 V C -1.384 174.677 176.094 -0.055 0.000 1.140 270 V CA -0.522 61.750 62.300 -0.048 0.000 0.921 270 V CB 1.392 33.179 31.823 -0.059 0.000 1.036 270 V HN 0.871 nan 8.190 nan 0.000 0.438 271 E N 5.627 125.785 120.200 -0.070 0.000 2.314 271 E HA 0.499 4.838 4.350 -0.018 0.000 0.272 271 E C -1.213 175.293 176.600 -0.157 0.000 0.884 271 E CA -0.984 55.364 56.400 -0.088 0.000 0.753 271 E CB 2.809 32.472 29.700 -0.061 0.000 1.213 271 E HN 0.712 nan 8.360 nan 0.000 0.432 272 M N 3.573 123.048 119.600 -0.208 0.000 2.044 272 M HA 0.238 4.707 4.480 -0.018 0.000 0.333 272 M C -1.088 175.109 176.300 -0.172 0.000 1.004 272 M CA 0.009 55.082 55.300 -0.378 0.000 0.954 272 M CB 0.184 32.324 32.600 -0.768 0.000 1.468 272 M HN 0.495 nan 8.290 nan 0.000 0.414 273 H N 4.148 123.148 119.070 -0.117 0.000 2.841 273 H HA -0.157 4.388 4.556 -0.017 0.000 0.334 273 H C 0.265 175.592 175.328 -0.002 0.000 1.119 273 H CA 0.923 56.956 56.048 -0.025 0.000 1.109 273 H CB -0.882 28.918 29.762 0.063 0.000 1.614 273 H HN 0.901 nan 8.280 nan 0.000 0.397 274 R N -1.712 118.814 120.500 0.044 0.000 4.000 274 R HA -0.202 4.128 4.340 -0.018 0.000 0.348 274 R C -0.140 176.181 176.300 0.036 0.000 1.204 274 R CA 1.792 57.904 56.100 0.020 0.000 0.987 274 R CB -0.926 29.391 30.300 0.029 0.000 1.446 274 R HN 0.570 nan 8.270 nan 0.000 0.555 275 K N -0.032 120.401 120.400 0.055 0.000 2.323 275 K HA 0.340 4.650 4.320 -0.018 0.000 0.259 275 K C -0.518 176.105 176.600 0.038 0.000 0.947 275 K CA -0.493 55.837 56.287 0.073 0.000 0.819 275 K CB 1.782 34.386 32.500 0.174 0.000 1.109 275 K HN -0.100 nan 8.250 nan 0.000 0.429 276 T N 3.578 118.147 114.554 0.025 0.000 2.867 276 T HA 0.024 4.364 4.350 -0.018 0.000 0.297 276 T C -0.181 174.531 174.700 0.020 0.000 0.989 276 T CA -0.080 62.024 62.100 0.007 0.000 1.159 276 T CB 0.204 69.073 68.868 0.002 0.000 0.928 276 T HN 0.140 nan 8.240 nan 0.000 0.538 277 L N 3.753 124.973 121.223 -0.006 0.000 2.325 277 L HA 0.310 4.639 4.340 -0.018 0.000 0.278 277 L C 1.463 178.328 176.870 -0.009 0.000 1.023 277 L CA -0.393 54.447 54.840 -0.001 0.000 0.811 277 L CB 1.597 43.626 42.059 -0.050 0.000 1.249 277 L HN 0.829 nan 8.230 nan 0.000 0.431 278 Q N 3.024 122.826 119.800 0.003 0.000 1.985 278 Q HA -0.159 4.170 4.340 -0.018 0.000 0.207 278 Q C -0.417 175.570 176.000 -0.022 0.000 0.996 278 Q CA 2.043 57.842 55.803 -0.006 0.000 0.851 278 Q CB 0.284 29.024 28.738 0.003 0.000 0.921 278 Q HN 0.724 nan 8.270 nan 0.000 0.418 279 E N -1.226 118.960 120.200 -0.022 0.000 2.313 279 E HA 0.444 4.783 4.350 -0.018 0.000 0.280 279 E C -1.027 175.556 176.600 -0.029 0.000 0.898 279 E CA -0.428 55.950 56.400 -0.037 0.000 0.803 279 E CB 1.055 30.732 29.700 -0.039 0.000 1.286 279 E HN 0.291 nan 8.360 nan 0.000 0.401 280 G N 4.407 113.183 108.800 -0.040 0.000 2.365 280 G HA2 0.423 4.373 3.960 -0.018 0.000 0.249 280 G HA3 0.423 4.373 3.960 -0.018 0.000 0.249 280 G C 0.317 175.231 174.900 0.023 0.000 1.288 280 G CA -0.412 44.674 45.100 -0.024 0.000 0.887 280 G HN 0.678 nan 8.290 nan 0.000 0.524 281 I N 0.246 120.838 120.570 0.037 0.000 3.573 281 I HA 0.868 5.027 4.170 -0.018 0.000 0.285 281 I C 0.733 176.902 176.117 0.086 0.000 1.203 281 I CA -1.527 59.815 61.300 0.070 0.000 1.033 281 I CB 1.452 39.484 38.000 0.055 0.000 1.348 281 I HN 0.553 nan 8.210 nan 0.000 0.525 282 A N 0.892 123.764 122.820 0.085 0.000 2.520 282 A HA 0.416 4.725 4.320 -0.018 0.000 0.235 282 A C 1.228 178.855 177.584 0.072 0.000 1.065 282 A CA 0.622 52.701 52.037 0.070 0.000 0.764 282 A CB -0.922 18.110 19.000 0.053 0.000 1.002 282 A HN 1.959 nan 8.150 nan 0.000 0.502 283 G N 1.492 110.333 108.800 0.068 0.000 2.179 283 G HA2 -0.189 3.760 3.960 -0.018 0.000 0.260 283 G HA3 -0.189 3.760 3.960 -0.018 0.000 0.260 283 G C -0.260 174.743 174.900 0.171 0.000 0.977 283 G CA 0.460 45.615 45.100 0.091 0.000 0.641 283 G HN 0.889 nan 8.290 nan 0.000 0.533 284 D N 0.241 120.708 120.400 0.111 0.000 2.225 284 D HA 0.326 4.955 4.640 -0.018 0.000 0.248 284 D C 0.311 176.608 176.300 -0.004 0.000 1.096 284 D CA -0.395 53.630 54.000 0.043 0.000 0.863 284 D CB 0.727 41.494 40.800 -0.055 0.000 1.156 284 D HN 0.235 nan 8.370 nan 0.000 0.450 285 N N 2.678 121.341 118.700 -0.061 0.000 2.968 285 N HA 0.122 4.851 4.740 -0.018 0.000 0.271 285 N C 0.005 175.371 175.510 -0.239 0.000 1.174 285 N CA -0.463 52.520 53.050 -0.112 0.000 1.096 285 N CB 0.263 38.690 38.487 -0.101 0.000 1.403 285 N HN 0.241 nan 8.380 nan 0.000 0.522 286 V N -0.027 119.798 119.914 -0.148 0.000 3.596 286 V HA 0.798 4.907 4.120 -0.018 0.000 0.288 286 V C 0.701 176.735 176.094 -0.099 0.000 1.021 286 V CA -0.468 61.750 62.300 -0.137 0.000 1.020 286 V CB 1.293 33.078 31.823 -0.063 0.000 1.243 286 V HN 0.327 nan 8.190 nan 0.000 0.433 287 G N 1.249 110.008 108.800 -0.068 0.000 2.824 287 G HA2 0.563 4.513 3.960 -0.018 0.000 0.288 287 G HA3 0.563 4.513 3.960 -0.018 0.000 0.288 287 G C -1.079 173.817 174.900 -0.006 0.000 1.554 287 G CA -0.691 44.397 45.100 -0.021 0.000 1.107 287 G HN 0.767 nan 8.290 nan 0.000 0.566 288 L N 2.187 123.421 121.223 0.018 0.000 2.292 288 L HA 0.468 4.798 4.340 -0.018 0.000 0.284 288 L C -0.115 176.766 176.870 0.019 0.000 1.065 288 L CA -1.023 53.825 54.840 0.013 0.000 0.806 288 L CB 1.774 43.852 42.059 0.031 0.000 1.175 288 L HN 0.334 nan 8.230 nan 0.000 0.431 289 L N 5.107 126.332 121.223 0.004 0.000 2.260 289 L HA 0.377 4.706 4.340 -0.018 0.000 0.289 289 L C -0.500 176.372 176.870 0.003 0.000 1.057 289 L CA 0.153 54.998 54.840 0.008 0.000 0.811 289 L CB 0.620 42.678 42.059 -0.000 0.000 1.184 289 L HN 0.409 nan 8.230 nan 0.000 0.429 290 L N 5.751 126.980 121.223 0.010 0.000 2.264 290 L HA 0.486 4.815 4.340 -0.018 0.000 0.289 290 L C 0.458 177.329 176.870 0.002 0.000 1.044 290 L CA -0.530 54.313 54.840 0.005 0.000 0.807 290 L CB 0.925 42.990 42.059 0.011 0.000 1.192 290 L HN 0.635 nan 8.230 nan 0.000 0.425 291 R N 2.290 122.788 120.500 -0.004 0.000 2.491 291 R HA 0.293 4.623 4.340 -0.018 0.000 0.283 291 R C 1.141 177.439 176.300 -0.003 0.000 1.072 291 R CA 0.999 57.096 56.100 -0.005 0.000 1.048 291 R CB 0.605 30.899 30.300 -0.009 0.000 0.983 291 R HN 0.879 nan 8.270 nan 0.000 0.450 292 G N 2.561 111.360 108.800 -0.003 0.000 2.377 292 G HA2 -0.317 3.632 3.960 -0.018 0.000 0.250 292 G HA3 -0.317 3.632 3.960 -0.018 0.000 0.250 292 G C 0.113 175.012 174.900 -0.001 0.000 1.039 292 G CA 0.328 45.426 45.100 -0.002 0.000 0.625 292 G HN 0.560 nan 8.290 nan 0.000 0.526 293 V N 2.475 122.389 119.914 -0.000 0.000 2.740 293 V HA 0.481 4.590 4.120 -0.018 0.000 0.303 293 V C 1.145 177.240 176.094 0.002 0.000 1.054 293 V CA 0.445 62.745 62.300 -0.000 0.000 1.106 293 V CB 1.339 33.163 31.823 0.001 0.000 0.957 293 V HN 1.052 nan 8.190 nan 0.000 0.486 294 S N 4.577 120.277 115.700 -0.000 0.000 2.745 294 S HA 0.459 4.919 4.470 -0.018 0.000 0.292 294 S C 0.827 175.427 174.600 0.000 0.000 1.133 294 S CA -0.887 57.314 58.200 0.001 0.000 0.998 294 S CB 1.318 64.517 63.200 -0.000 0.000 1.087 294 S HN 0.670 nan 8.310 nan 0.000 0.551 295 R N 0.065 120.566 120.500 0.003 0.000 2.303 295 R HA 0.142 4.471 4.340 -0.018 0.000 0.225 295 R C 0.867 177.160 176.300 -0.011 0.000 1.114 295 R CA 1.247 57.347 56.100 -0.000 0.000 1.007 295 R CB -0.763 29.540 30.300 0.006 0.000 0.861 295 R HN 0.684 nan 8.270 nan 0.000 0.471 296 E N 0.086 120.280 120.200 -0.010 0.000 2.676 296 E HA 0.128 4.467 4.350 -0.018 0.000 0.222 296 E C 0.469 177.060 176.600 -0.014 0.000 0.968 296 E CA 0.014 56.405 56.400 -0.014 0.000 1.090 296 E CB 0.330 30.024 29.700 -0.011 0.000 1.066 296 E HN 0.409 nan 8.360 nan 0.000 0.496 297 E N -0.666 119.526 120.200 -0.012 0.000 2.478 297 E HA 0.075 4.414 4.350 -0.018 0.000 0.194 297 E C -0.190 176.401 176.600 -0.015 0.000 1.045 297 E CA 0.122 56.515 56.400 -0.012 0.000 0.868 297 E CB 1.294 30.989 29.700 -0.009 0.000 0.885 297 E HN -0.043 nan 8.360 nan 0.000 0.505 298 V N 1.263 121.166 119.914 -0.018 0.000 2.925 298 V HA 0.329 4.439 4.120 -0.018 0.000 0.311 298 V C -1.682 174.392 176.094 -0.034 0.000 1.104 298 V CA -0.569 61.718 62.300 -0.022 0.000 0.954 298 V CB 2.045 33.857 31.823 -0.017 0.000 1.022 298 V HN 0.231 nan 8.190 nan 0.000 0.427 299 E N 4.731 124.909 120.200 -0.037 0.000 2.437 299 E HA 0.463 4.802 4.350 -0.018 0.000 0.280 299 E C -1.151 175.423 176.600 -0.044 0.000 1.044 299 E CA -1.122 55.251 56.400 -0.046 0.000 0.826 299 E CB 1.342 31.020 29.700 -0.036 0.000 1.358 299 E HN 0.638 nan 8.360 nan 0.000 0.459 300 R N 0.213 120.684 120.500 -0.049 0.000 2.570 300 R HA 0.230 4.560 4.340 -0.018 0.000 0.277 300 R C 0.626 176.919 176.300 -0.011 0.000 1.039 300 R CA 1.958 58.038 56.100 -0.034 0.000 1.065 300 R CB 0.112 30.391 30.300 -0.034 0.000 0.964 300 R HN 0.985 nan 8.270 nan 0.000 0.428 301 G N 2.603 111.403 108.800 0.000 0.000 2.339 301 G HA2 -0.242 3.708 3.960 -0.018 0.000 0.209 301 G HA3 -0.242 3.708 3.960 -0.018 0.000 0.209 301 G C 0.196 175.094 174.900 -0.005 0.000 1.015 301 G CA 0.067 45.175 45.100 0.014 0.000 0.635 301 G HN 0.610 nan 8.290 nan 0.000 0.499 302 Q N -0.476 119.312 119.800 -0.020 0.000 2.335 302 Q HA 0.655 4.984 4.340 -0.018 0.000 0.180 302 Q C -0.387 175.588 176.000 -0.040 0.000 1.101 302 Q CA 0.151 55.934 55.803 -0.033 0.000 1.165 302 Q CB 1.371 30.090 28.738 -0.032 0.000 1.220 302 Q HN 0.380 nan 8.270 nan 0.000 0.626 303 V N 0.880 120.764 119.914 -0.050 0.000 2.789 303 V HA 0.219 4.328 4.120 -0.018 0.000 0.300 303 V C -1.168 174.893 176.094 -0.055 0.000 1.184 303 V CA -0.563 61.696 62.300 -0.067 0.000 0.930 303 V CB 1.844 33.612 31.823 -0.092 0.000 1.041 303 V HN 0.485 nan 8.190 nan 0.000 0.430 304 L N 4.664 125.859 121.223 -0.047 0.000 2.281 304 L HA 0.827 5.157 4.340 -0.018 0.000 0.285 304 L C 0.398 177.261 176.870 -0.013 0.000 1.074 304 L CA 0.094 54.960 54.840 0.042 0.000 0.817 304 L CB 1.086 43.246 42.059 0.168 0.000 1.168 304 L HN 0.798 nan 8.230 nan 0.000 0.434 305 A N 3.933 126.801 122.820 0.080 0.000 2.530 305 A HA 0.488 4.798 4.320 -0.018 0.000 0.288 305 A C -0.813 176.903 177.584 0.219 0.000 1.172 305 A CA -0.839 51.249 52.037 0.086 0.000 0.733 305 A CB 1.447 20.425 19.000 -0.038 0.000 1.320 305 A HN 0.648 nan 8.150 nan 0.000 0.419 306 K N 0.922 121.447 120.400 0.209 0.000 2.447 306 K HA 0.224 4.534 4.320 -0.018 0.000 0.281 306 K C -2.392 174.249 176.600 0.068 0.000 1.031 306 K CA -1.069 55.307 56.287 0.148 0.000 1.019 306 K CB 0.019 32.593 32.500 0.123 0.000 0.918 306 K HN 0.238 nan 8.250 nan 0.000 0.476 307 P HA -0.098 nan 4.420 nan 0.000 0.258 307 P C 0.396 177.702 177.300 0.009 0.000 1.172 307 P CA 1.327 64.439 63.100 0.019 0.000 0.762 307 P CB 0.503 32.209 31.700 0.011 0.000 0.764 308 G N 3.040 111.838 108.800 -0.003 0.000 2.284 308 G HA2 -0.351 3.599 3.960 -0.018 0.000 0.247 308 G HA3 -0.351 3.599 3.960 -0.018 0.000 0.247 308 G C 1.519 176.411 174.900 -0.013 0.000 1.012 308 G CA 0.664 45.758 45.100 -0.010 0.000 0.618 308 G HN 0.571 nan 8.290 nan 0.000 0.521 309 S N -0.115 115.582 115.700 -0.005 0.000 2.383 309 S HA 0.177 4.637 4.470 -0.018 0.000 0.229 309 S C 1.095 175.676 174.600 -0.031 0.000 1.030 309 S CA 1.381 59.576 58.200 -0.008 0.000 1.002 309 S CB -0.007 63.196 63.200 0.005 0.000 0.829 309 S HN 0.814 nan 8.310 nan 0.000 0.467 310 I N 0.562 121.102 120.570 -0.050 0.000 2.509 310 I HA 0.375 4.534 4.170 -0.018 0.000 0.293 310 I C -0.622 175.419 176.117 -0.126 0.000 1.020 310 I CA -0.489 60.757 61.300 -0.090 0.000 1.088 310 I CB 2.373 40.312 38.000 -0.103 0.000 1.267 310 I HN 0.042 nan 8.210 nan 0.000 0.430 311 T N 6.979 121.412 114.554 -0.202 0.000 2.833 311 T HA 0.438 4.777 4.350 -0.018 0.000 0.297 311 T C -2.563 171.777 174.700 -0.599 0.000 1.015 311 T CA -1.978 59.947 62.100 -0.293 0.000 0.963 311 T CB 1.025 69.772 68.868 -0.202 0.000 0.955 311 T HN 0.279 nan 8.240 nan 0.000 0.449 312 P HA 0.155 nan 4.420 nan 0.000 0.264 312 P C -0.684 176.324 177.300 -0.488 0.000 1.183 312 P CA 0.131 62.999 63.100 -0.387 0.000 0.763 312 P CB 0.457 32.037 31.700 -0.200 0.000 0.807 313 H N 0.853 119.857 119.070 -0.110 0.000 2.907 313 H HA 0.425 4.980 4.556 -0.002 0.000 0.361 313 H C 1.066 176.344 175.328 -0.083 0.000 1.194 313 H CA -0.357 55.638 56.048 -0.089 0.000 1.152 313 H CB 1.860 31.568 29.762 -0.091 0.000 1.867 313 H HN 0.388 nan 8.280 nan 0.000 0.561 314 T N -2.707 111.917 114.554 0.117 0.000 3.177 314 T HA 0.263 4.603 4.350 -0.018 0.000 0.262 314 T C 0.458 175.190 174.700 0.054 0.000 0.959 314 T CA -0.183 61.945 62.100 0.048 0.000 0.996 314 T CB 0.837 69.711 68.868 0.009 0.000 1.185 314 T HN 0.163 nan 8.240 nan 0.000 0.486 315 K N 1.638 122.056 120.400 0.030 0.000 2.118 315 K HA 0.655 4.965 4.320 -0.018 0.000 0.267 315 K C -1.138 175.516 176.600 0.088 0.000 0.991 315 K CA -0.752 55.513 56.287 -0.037 0.000 0.916 315 K CB 1.028 33.492 32.500 -0.060 0.000 1.041 315 K HN 0.503 nan 8.250 nan 0.000 0.455 316 F N -1.439 118.448 119.950 -0.105 0.000 2.804 316 F HA 0.165 4.676 4.527 -0.027 0.000 0.320 316 F C -1.594 174.183 175.800 -0.039 0.000 1.135 316 F CA -1.233 56.713 58.000 -0.090 0.000 0.947 316 F CB 0.754 39.681 39.000 -0.121 0.000 1.260 316 F HN 0.496 nan 8.300 nan 0.000 0.447 317 E N 2.548 122.844 120.200 0.159 0.000 2.202 317 E HA 0.869 5.208 4.350 -0.018 0.000 0.272 317 E C -1.121 175.636 176.600 0.262 0.000 0.951 317 E CA -1.238 55.221 56.400 0.099 0.000 0.813 317 E CB 2.454 32.197 29.700 0.071 0.000 1.151 317 E HN 1.168 nan 8.360 nan 0.000 0.398 318 A N 1.350 124.266 122.820 0.160 0.000 2.606 318 A HA 0.483 4.793 4.320 -0.018 0.000 0.293 318 A C -1.037 176.562 177.584 0.025 0.000 1.082 318 A CA -0.775 51.400 52.037 0.229 0.000 0.685 318 A CB 2.130 21.485 19.000 0.592 0.000 1.284 318 A HN 0.461 nan 8.150 nan 0.000 0.408 319 S N 0.170 115.902 115.700 0.053 0.000 2.475 319 S HA 0.630 5.090 4.470 -0.018 0.000 0.281 319 S C -0.599 173.981 174.600 -0.033 0.000 1.198 319 S CA -0.294 57.900 58.200 -0.010 0.000 1.063 319 S CB 0.099 63.309 63.200 0.017 0.000 0.972 319 S HN 0.992 nan 8.310 nan 0.000 0.486 320 V N 5.192 125.069 119.914 -0.062 0.000 2.962 320 V HA 0.497 4.606 4.120 -0.018 0.000 0.313 320 V C -1.269 174.897 176.094 0.120 0.000 1.099 320 V CA -0.923 61.372 62.300 -0.010 0.000 0.971 320 V CB 1.890 33.692 31.823 -0.035 0.000 1.028 320 V HN 0.844 nan 8.190 nan 0.000 0.430 321 Y N 3.601 123.916 120.300 0.025 0.000 2.328 321 Y HA 0.720 5.259 4.550 -0.019 0.000 0.336 321 Y C -0.730 175.239 175.900 0.115 0.000 0.960 321 Y CA -1.117 57.021 58.100 0.063 0.000 1.134 321 Y CB 1.378 39.861 38.460 0.039 0.000 1.166 321 Y HN 0.521 nan 8.280 nan 0.000 0.464 322 I N 7.087 127.383 120.570 -0.456 0.000 2.312 322 I HA 0.160 4.319 4.170 -0.018 0.000 0.291 322 I C -0.163 175.570 176.117 -0.640 0.000 1.031 322 I CA -0.143 60.988 61.300 -0.282 0.000 1.293 322 I CB 0.562 38.571 38.000 0.014 0.000 1.403 322 I HN 0.546 nan 8.210 nan 0.000 0.484 323 L N 5.848 126.877 121.223 -0.324 0.000 2.516 323 L HA -0.010 4.320 4.340 -0.018 0.000 0.288 323 L C 0.948 177.765 176.870 -0.088 0.000 1.246 323 L CA 0.189 54.944 54.840 -0.142 0.000 0.844 323 L CB -0.186 41.905 42.059 0.053 0.000 1.106 323 L HN 0.584 nan 8.230 nan 0.000 0.509 324 K N 1.246 121.670 120.400 0.040 0.000 2.118 324 K HA 0.047 4.356 4.320 -0.018 0.000 0.240 324 K C 1.020 177.662 176.600 0.070 0.000 1.035 324 K CA -0.438 55.885 56.287 0.061 0.000 0.899 324 K CB 0.713 33.285 32.500 0.119 0.000 1.085 324 K HN 0.441 nan 8.250 nan 0.000 0.498 325 K N 1.440 121.881 120.400 0.068 0.000 2.032 325 K HA -0.161 4.148 4.320 -0.018 0.000 0.209 325 K C 0.853 177.491 176.600 0.064 0.000 1.048 325 K CA 1.682 58.013 56.287 0.074 0.000 0.927 325 K CB 0.140 32.684 32.500 0.074 0.000 0.712 325 K HN 0.556 nan 8.250 nan 0.000 0.441 326 E N 0.432 120.671 120.200 0.066 0.000 2.359 326 E HA -0.048 4.291 4.350 -0.018 0.000 0.187 326 E C -0.023 176.630 176.600 0.088 0.000 1.081 326 E CA 0.389 56.827 56.400 0.063 0.000 0.929 326 E CB 0.424 30.156 29.700 0.053 0.000 1.086 326 E HN 0.457 nan 8.360 nan 0.000 0.462 327 E N -0.051 120.213 120.200 0.108 0.000 2.583 327 E HA 0.224 4.563 4.350 -0.018 0.000 0.213 327 E C 0.435 177.100 176.600 0.108 0.000 0.989 327 E CA 0.088 56.577 56.400 0.148 0.000 0.991 327 E CB 0.795 30.627 29.700 0.220 0.000 1.040 327 E HN 0.397 nan 8.360 nan 0.000 0.481 328 G N 1.184 110.030 108.800 0.077 0.000 2.132 328 G HA2 -0.226 3.724 3.960 -0.018 0.000 0.234 328 G HA3 -0.226 3.724 3.960 -0.018 0.000 0.234 328 G C 0.435 175.366 174.900 0.052 0.000 0.989 328 G CA -0.119 45.014 45.100 0.056 0.000 0.676 328 G HN 0.450 nan 8.290 nan 0.000 0.522 329 G N -0.838 108.000 108.800 0.063 0.000 2.736 329 G HA2 0.662 4.612 3.960 -0.018 0.000 0.229 329 G HA3 0.662 4.612 3.960 -0.018 0.000 0.229 329 G C 0.283 175.233 174.900 0.083 0.000 1.380 329 G CA -0.834 44.302 45.100 0.061 0.000 1.040 329 G HN 0.465 nan 8.290 nan 0.000 0.568 330 R N -0.327 120.223 120.500 0.084 0.000 2.615 330 R HA 0.236 4.565 4.340 -0.018 0.000 0.270 330 R C 0.876 177.256 176.300 0.133 0.000 1.081 330 R CA -0.306 55.855 56.100 0.102 0.000 1.154 330 R CB 0.503 30.831 30.300 0.047 0.000 1.063 330 R HN 0.813 nan 8.270 nan 0.000 0.519 331 H N -1.461 117.607 119.070 -0.003 0.000 2.827 331 H HA 0.111 4.657 4.556 -0.017 0.000 0.269 331 H C -0.227 175.087 175.328 -0.022 0.000 1.031 331 H CA -0.128 55.915 56.048 -0.007 0.000 1.202 331 H CB 0.539 30.300 29.762 -0.002 0.000 1.511 331 H HN 0.495 nan 8.280 nan 0.000 0.517 332 T N -1.002 113.327 114.554 -0.375 0.000 2.887 332 T HA 0.622 4.962 4.350 -0.018 0.000 0.288 332 T C 0.678 175.230 174.700 -0.246 0.000 1.021 332 T CA -0.408 61.492 62.100 -0.334 0.000 1.000 332 T CB 2.555 71.162 68.868 -0.435 0.000 1.034 332 T HN 0.323 nan 8.240 nan 0.000 0.467 333 G N 0.879 109.511 108.800 -0.280 0.000 2.616 333 G HA2 0.593 4.542 3.960 -0.018 0.000 0.268 333 G HA3 0.593 4.542 3.960 -0.018 0.000 0.268 333 G C -0.730 173.791 174.900 -0.632 0.000 1.213 333 G CA -0.936 43.912 45.100 -0.419 0.000 0.926 333 G HN 0.880 nan 8.290 nan 0.000 0.523 334 F N -2.157 117.295 119.950 -0.830 0.000 2.640 334 F HA 0.853 5.369 4.527 -0.019 0.000 0.324 334 F C -1.083 174.050 175.800 -1.112 0.000 1.077 334 F CA -1.952 55.356 58.000 -1.153 0.000 0.965 334 F CB 1.379 39.753 39.000 -1.043 0.000 1.351 334 F HN 0.379 nan 8.300 nan 0.000 0.487 335 F N -1.649 118.319 119.950 0.030 0.000 2.814 335 F HA 0.681 5.197 4.527 -0.019 0.000 0.353 335 F C 0.179 176.028 175.800 0.083 0.000 1.177 335 F CA -1.652 56.345 58.000 -0.005 0.000 1.036 335 F CB 0.269 39.247 39.000 -0.037 0.000 1.455 335 F HN 0.462 nan 8.300 nan 0.000 0.520 336 T N 0.564 115.271 114.554 0.255 0.000 2.932 336 T HA 0.379 4.718 4.350 -0.018 0.000 0.312 336 T C 0.966 175.765 174.700 0.165 0.000 1.071 336 T CA 1.304 63.490 62.100 0.144 0.000 1.128 336 T CB 0.297 69.215 68.868 0.082 0.000 0.984 336 T HN 1.170 nan 8.240 nan 0.000 0.549 337 G N 1.250 110.124 108.800 0.124 0.000 2.234 337 G HA2 -0.257 3.693 3.960 -0.018 0.000 0.235 337 G HA3 -0.257 3.693 3.960 -0.018 0.000 0.235 337 G C 0.037 175.035 174.900 0.163 0.000 0.997 337 G CA -0.143 45.028 45.100 0.117 0.000 0.623 337 G HN 0.778 nan 8.290 nan 0.000 0.514 338 Y N 3.252 123.571 120.300 0.031 0.000 2.632 338 Y HA 0.476 5.016 4.550 -0.018 0.000 0.329 338 Y C 0.981 176.855 175.900 -0.043 0.000 1.174 338 Y CA -0.401 57.681 58.100 -0.030 0.000 1.469 338 Y CB 0.266 38.664 38.460 -0.102 0.000 1.242 338 Y HN 0.263 nan 8.280 nan 0.000 0.540 339 R N 7.684 128.060 120.500 -0.206 0.000 2.664 339 R HA 0.313 4.642 4.340 -0.018 0.000 0.281 339 R C -2.488 173.564 176.300 -0.414 0.000 1.383 339 R CA -1.612 54.350 56.100 -0.231 0.000 1.563 339 R CB 0.445 30.701 30.300 -0.074 0.000 1.131 339 R HN 0.466 nan 8.270 nan 0.000 0.599 340 P HA 0.148 nan 4.420 nan 0.000 0.306 340 P C -0.849 176.132 177.300 -0.531 0.000 1.309 340 P CA -0.787 61.887 63.100 -0.711 0.000 0.759 340 P CB 0.678 31.766 31.700 -1.021 0.000 1.314 341 Q N -0.641 118.833 119.800 -0.544 0.000 2.256 341 Q HA 0.541 4.871 4.340 -0.018 0.000 0.257 341 Q C -1.638 173.917 176.000 -0.742 0.000 0.936 341 Q CA -0.092 55.429 55.803 -0.471 0.000 0.903 341 Q CB 0.290 28.830 28.738 -0.331 0.000 1.263 341 Q HN 0.208 nan 8.270 nan 0.000 0.440 342 F N 2.720 122.430 119.950 -0.400 0.000 2.469 342 F HA 0.457 4.977 4.527 -0.011 0.000 0.332 342 F C -0.897 174.554 175.800 -0.582 0.000 1.103 342 F CA -0.610 57.189 58.000 -0.334 0.000 0.979 342 F CB 1.239 40.151 39.000 -0.147 0.000 1.137 342 F HN 0.442 nan 8.300 nan 0.000 0.463 343 Y N 2.849 123.105 120.300 -0.073 0.000 2.345 343 Y HA 0.511 5.051 4.550 -0.017 0.000 0.331 343 Y C -1.105 174.665 175.900 -0.218 0.000 0.959 343 Y CA -1.011 57.046 58.100 -0.073 0.000 1.204 343 Y CB 0.970 39.405 38.460 -0.042 0.000 1.135 343 Y HN 0.363 nan 8.280 nan 0.000 0.477 344 F N 3.453 123.529 119.950 0.210 0.000 2.434 344 F HA 0.565 5.084 4.527 -0.012 0.000 0.355 344 F C 0.682 176.539 175.800 0.095 0.000 1.115 344 F CA -1.172 56.911 58.000 0.138 0.000 1.010 344 F CB 1.194 40.210 39.000 0.028 0.000 1.234 344 F HN 0.557 nan 8.300 nan 0.000 0.439 345 R N -0.071 120.562 120.500 0.222 0.000 3.883 345 R HA -0.267 4.062 4.340 -0.018 0.000 0.407 345 R C 1.250 177.624 176.300 0.124 0.000 0.242 345 R CA 2.116 58.297 56.100 0.134 0.000 1.306 345 R CB -1.503 28.856 30.300 0.099 0.000 0.973 345 R HN 0.698 nan 8.270 nan 0.000 0.574 346 T N -0.768 113.844 114.554 0.097 0.000 3.235 346 T HA 0.215 4.554 4.350 -0.018 0.000 0.251 346 T C 0.057 174.819 174.700 0.104 0.000 1.060 346 T CA 0.223 62.374 62.100 0.085 0.000 0.949 346 T CB 0.061 68.955 68.868 0.044 0.000 1.020 346 T HN 0.373 nan 8.240 nan 0.000 0.564 347 T N 3.720 118.362 114.554 0.147 0.000 2.797 347 T HA 0.485 4.824 4.350 -0.018 0.000 0.279 347 T C -0.957 173.822 174.700 0.131 0.000 0.991 347 T CA -0.919 61.260 62.100 0.133 0.000 0.979 347 T CB 1.473 70.427 68.868 0.142 0.000 0.943 347 T HN 0.515 nan 8.240 nan 0.000 0.444 348 D N 1.389 121.809 120.400 0.033 0.000 2.375 348 D HA 0.555 5.184 4.640 -0.018 0.000 0.247 348 D C -1.043 175.178 176.300 -0.132 0.000 1.061 348 D CA -0.830 53.045 54.000 -0.210 0.000 0.834 348 D CB 2.095 42.829 40.800 -0.110 0.000 1.247 348 D HN 0.396 nan 8.370 nan 0.000 0.489 349 V N 1.448 121.271 119.914 -0.152 0.000 2.924 349 V HA 0.290 4.399 4.120 -0.018 0.000 0.300 349 V C -0.718 175.404 176.094 0.048 0.000 1.227 349 V CA -0.385 61.904 62.300 -0.018 0.000 0.954 349 V CB 2.177 34.032 31.823 0.053 0.000 1.055 349 V HN 0.765 nan 8.190 nan 0.000 0.429 350 T N 5.181 119.750 114.554 0.026 0.000 2.930 350 T HA 0.619 4.958 4.350 -0.018 0.000 0.306 350 T C 0.248 175.032 174.700 0.139 0.000 1.045 350 T CA 0.652 62.788 62.100 0.060 0.000 1.134 350 T CB 0.953 69.819 68.868 -0.004 0.000 0.961 350 T HN 1.275 nan 8.240 nan 0.000 0.545 351 G N 0.523 109.479 108.800 0.259 0.000 2.690 351 G HA2 0.571 4.520 3.960 -0.018 0.000 0.293 351 G HA3 0.571 4.520 3.960 -0.018 0.000 0.293 351 G C -1.571 173.408 174.900 0.132 0.000 1.399 351 G CA -0.528 44.643 45.100 0.119 0.000 0.890 351 G HN 0.712 nan 8.290 nan 0.000 0.485 352 V N 1.004 120.913 119.914 -0.009 0.000 2.472 352 V HA 0.623 4.732 4.120 -0.018 0.000 0.290 352 V C -0.161 175.916 176.094 -0.028 0.000 1.037 352 V CA -0.536 61.762 62.300 -0.003 0.000 0.908 352 V CB 1.586 33.401 31.823 -0.013 0.000 0.985 352 V HN 0.575 nan 8.190 nan 0.000 0.454 353 V N 8.234 128.148 119.914 0.001 0.000 2.461 353 V HA 0.570 4.679 4.120 -0.018 0.000 0.275 353 V C 0.115 176.178 176.094 -0.052 0.000 1.047 353 V CA -0.595 61.666 62.300 -0.064 0.000 0.955 353 V CB 1.277 33.011 31.823 -0.147 0.000 0.988 353 V HN 0.774 nan 8.190 nan 0.000 0.471 354 R N 4.595 125.069 120.500 -0.044 0.000 2.352 354 R HA 0.437 4.766 4.340 -0.018 0.000 0.304 354 R C -1.083 175.237 176.300 0.033 0.000 1.104 354 R CA -0.897 55.202 56.100 -0.002 0.000 0.991 354 R CB 1.103 31.401 30.300 -0.003 0.000 1.140 354 R HN 0.453 nan 8.270 nan 0.000 0.540 355 L N 4.337 125.571 121.223 0.018 0.000 2.456 355 L HA 0.258 4.588 4.340 -0.018 0.000 0.272 355 L C -1.712 175.202 176.870 0.073 0.000 1.189 355 L CA -1.167 53.707 54.840 0.056 0.000 0.846 355 L CB -0.235 41.846 42.059 0.035 0.000 1.111 355 L HN 0.295 nan 8.230 nan 0.000 0.475 356 P HA 0.116 nan 4.420 nan 0.000 0.274 356 P C -1.025 176.306 177.300 0.051 0.000 1.231 356 P CA -0.636 62.508 63.100 0.073 0.000 0.790 356 P CB 0.375 32.126 31.700 0.086 0.000 0.951 357 Q N 1.226 121.049 119.800 0.037 0.000 2.271 357 Q HA 0.305 4.634 4.340 -0.018 0.000 0.273 357 Q C 1.263 177.280 176.000 0.028 0.000 1.051 357 Q CA 1.272 57.091 55.803 0.027 0.000 0.901 357 Q CB 0.102 28.851 28.738 0.019 0.000 1.174 357 Q HN 0.920 nan 8.270 nan 0.000 0.385 358 G N 1.249 110.064 108.800 0.025 0.000 2.480 358 G HA2 -0.214 3.736 3.960 -0.018 0.000 0.193 358 G HA3 -0.214 3.736 3.960 -0.018 0.000 0.193 358 G C -0.190 174.726 174.900 0.026 0.000 1.004 358 G CA -0.015 45.099 45.100 0.024 0.000 0.696 358 G HN 0.719 nan 8.290 nan 0.000 0.478 359 V N -1.383 118.551 119.914 0.034 0.000 2.540 359 V HA 0.892 5.002 4.120 -0.018 0.000 0.302 359 V C 0.445 176.561 176.094 0.036 0.000 1.035 359 V CA 0.314 62.634 62.300 0.034 0.000 0.873 359 V CB 1.913 33.763 31.823 0.045 0.000 0.992 359 V HN 0.307 nan 8.190 nan 0.000 0.428 360 E N 3.777 124.000 120.200 0.039 0.000 2.364 360 E HA 0.375 4.715 4.350 -0.018 0.000 0.203 360 E C 0.392 177.087 176.600 0.159 0.000 0.888 360 E CA -0.095 56.347 56.400 0.070 0.000 0.989 360 E CB 0.786 30.512 29.700 0.043 0.000 0.985 360 E HN 0.825 nan 8.360 nan 0.000 0.499 361 M N 0.822 120.468 119.600 0.077 0.000 2.631 361 M HA 0.416 4.885 4.480 -0.018 0.000 0.288 361 M C -1.902 174.253 176.300 -0.242 0.000 1.260 361 M CA -0.888 54.397 55.300 -0.025 0.000 0.842 361 M CB 2.555 35.197 32.600 0.070 0.000 1.743 361 M HN -0.215 nan 8.290 nan 0.000 0.461 362 V N 3.904 123.489 119.914 -0.548 0.000 2.482 362 V HA 0.443 4.553 4.120 -0.018 0.000 0.295 362 V C -0.650 175.081 176.094 -0.606 0.000 1.026 362 V CA -0.785 61.151 62.300 -0.607 0.000 0.856 362 V CB 1.757 33.001 31.823 -0.964 0.000 1.001 362 V HN 0.802 nan 8.190 nan 0.000 0.424 363 M N 5.447 124.858 119.600 -0.316 0.000 2.367 363 M HA 0.499 4.969 4.480 -0.018 0.000 0.339 363 M C -2.603 173.607 176.300 -0.150 0.000 1.177 363 M CA -3.111 52.058 55.300 -0.218 0.000 1.068 363 M CB 0.903 33.426 32.600 -0.128 0.000 1.602 363 M HN 0.206 nan 8.290 nan 0.000 0.457 364 P HA 0.189 nan 4.420 nan 0.000 0.262 364 P C 0.671 177.929 177.300 -0.072 0.000 1.199 364 P CA 1.010 64.071 63.100 -0.065 0.000 0.763 364 P CB 0.314 32.003 31.700 -0.019 0.000 0.790 365 G N 1.914 110.616 108.800 -0.164 0.000 2.159 365 G HA2 -0.157 3.792 3.960 -0.018 0.000 0.227 365 G HA3 -0.157 3.792 3.960 -0.018 0.000 0.227 365 G C -0.195 174.712 174.900 0.011 0.000 0.986 365 G CA -0.485 44.563 45.100 -0.086 0.000 0.651 365 G HN 0.484 nan 8.290 nan 0.000 0.523 366 D N 0.341 120.699 120.400 -0.070 0.000 2.177 366 D HA 0.388 5.017 4.640 -0.018 0.000 0.247 366 D C -0.088 176.262 176.300 0.084 0.000 1.063 366 D CA -0.316 53.701 54.000 0.027 0.000 0.867 366 D CB 0.900 41.691 40.800 -0.014 0.000 1.168 366 D HN 0.199 nan 8.370 nan 0.000 0.445 367 N N 0.792 119.594 118.700 0.169 0.000 2.439 367 N HA 0.357 5.086 4.740 -0.018 0.000 0.249 367 N C -0.993 174.586 175.510 0.115 0.000 1.003 367 N CA -0.256 52.908 53.050 0.191 0.000 0.942 367 N CB 1.367 39.968 38.487 0.191 0.000 1.115 367 N HN 0.054 nan 8.380 nan 0.000 0.505 368 V N 1.728 121.710 119.914 0.113 0.000 3.078 368 V HA 0.621 4.730 4.120 -0.018 0.000 0.311 368 V C -0.748 175.378 176.094 0.055 0.000 1.138 368 V CA -0.457 61.911 62.300 0.113 0.000 1.007 368 V CB 2.359 34.287 31.823 0.175 0.000 1.045 368 V HN 0.523 nan 8.190 nan 0.000 0.432 369 T N 4.795 119.385 114.554 0.060 0.000 2.829 369 T HA 0.838 5.177 4.350 -0.018 0.000 0.280 369 T C -1.157 173.598 174.700 0.091 0.000 0.999 369 T CA -0.257 61.825 62.100 -0.029 0.000 0.983 369 T CB 0.713 69.591 68.868 0.017 0.000 0.968 369 T HN 0.963 nan 8.240 nan 0.000 0.446 370 F N 0.139 120.161 119.950 0.121 0.000 2.741 370 F HA 0.701 5.217 4.527 -0.020 0.000 0.313 370 F C -0.536 175.277 175.800 0.020 0.000 1.153 370 F CA -1.201 56.848 58.000 0.081 0.000 0.931 370 F CB 0.490 39.557 39.000 0.112 0.000 1.335 370 F HN 0.358 nan 8.300 nan 0.000 0.460 371 T N 1.323 116.067 114.554 0.318 0.000 2.899 371 T HA 0.705 5.045 4.350 -0.018 0.000 0.284 371 T C -0.908 173.775 174.700 -0.028 0.000 1.004 371 T CA -0.409 61.716 62.100 0.042 0.000 1.043 371 T CB 1.574 70.436 68.868 -0.011 0.000 1.013 371 T HN 0.587 nan 8.240 nan 0.000 0.518 372 V N 1.747 121.379 119.914 -0.471 0.000 2.777 372 V HA 0.436 4.545 4.120 -0.018 0.000 0.306 372 V C -0.591 175.146 176.094 -0.594 0.000 1.112 372 V CA -0.867 61.063 62.300 -0.617 0.000 0.917 372 V CB 2.035 33.184 31.823 -1.124 0.000 1.018 372 V HN 0.920 nan 8.190 nan 0.000 0.426 373 E N 4.414 124.413 120.200 -0.335 0.000 2.186 373 E HA 0.565 4.905 4.350 -0.018 0.000 0.255 373 E C -1.219 175.291 176.600 -0.151 0.000 0.881 373 E CA -0.584 55.693 56.400 -0.205 0.000 0.752 373 E CB 1.175 30.804 29.700 -0.119 0.000 1.176 373 E HN 0.656 nan 8.360 nan 0.000 0.421 374 L N 5.856 127.007 121.223 -0.119 0.000 2.397 374 L HA 0.228 4.557 4.340 -0.018 0.000 0.271 374 L C 1.751 178.603 176.870 -0.030 0.000 1.148 374 L CA -0.250 54.556 54.840 -0.058 0.000 0.825 374 L CB 0.715 42.760 42.059 -0.023 0.000 1.117 374 L HN 0.750 nan 8.230 nan 0.000 0.456 375 I N -1.355 119.208 120.570 -0.013 0.000 3.334 375 I HA 0.023 4.182 4.170 -0.018 0.000 0.282 375 I C 0.239 176.348 176.117 -0.012 0.000 1.313 375 I CA 0.851 62.144 61.300 -0.011 0.000 1.396 375 I CB -0.289 37.707 38.000 -0.006 0.000 1.054 375 I HN 0.563 nan 8.210 nan 0.000 0.495 376 K N 1.561 121.953 120.400 -0.013 0.000 2.551 376 K HA 0.500 4.809 4.320 -0.018 0.000 0.269 376 K C -2.804 173.779 176.600 -0.029 0.000 0.949 376 K CA -1.736 54.539 56.287 -0.019 0.000 0.849 376 K CB 2.490 34.980 32.500 -0.016 0.000 1.411 376 K HN -0.188 nan 8.250 nan 0.000 0.432 377 P HA 0.301 nan 4.420 nan 0.000 0.276 377 P C -1.173 176.073 177.300 -0.091 0.000 1.244 377 P CA -0.507 62.558 63.100 -0.059 0.000 0.801 377 P CB 1.454 33.118 31.700 -0.060 0.000 1.006 378 V N 0.077 119.906 119.914 -0.141 0.000 3.108 378 V HA 0.529 4.639 4.120 -0.018 0.000 0.287 378 V C -1.156 174.795 176.094 -0.238 0.000 1.436 378 V CA -0.815 61.380 62.300 -0.175 0.000 1.001 378 V CB 1.734 33.450 31.823 -0.177 0.000 1.141 378 V HN 0.759 nan 8.190 nan 0.000 0.443 379 A N 5.700 128.398 122.820 -0.205 0.000 2.524 379 A HA 0.520 4.830 4.320 -0.018 0.000 0.271 379 A C -0.715 176.712 177.584 -0.262 0.000 1.097 379 A CA 0.673 52.587 52.037 -0.205 0.000 0.791 379 A CB -0.749 18.161 19.000 -0.150 0.000 1.028 379 A HN 0.949 nan 8.150 nan 0.000 0.518 380 L N 2.551 123.618 121.223 -0.260 0.000 2.354 380 L HA 0.614 4.943 4.340 -0.018 0.000 0.269 380 L C 0.114 176.881 176.870 -0.173 0.000 1.005 380 L CA 0.038 54.684 54.840 -0.322 0.000 0.819 380 L CB 2.062 43.861 42.059 -0.433 0.000 1.311 380 L HN 0.812 nan 8.230 nan 0.000 0.423 381 E N 0.587 120.689 120.200 -0.162 0.000 2.340 381 E HA 0.304 4.644 4.350 -0.018 0.000 0.273 381 E C -1.414 175.145 176.600 -0.068 0.000 0.891 381 E CA -0.833 55.518 56.400 -0.081 0.000 0.757 381 E CB 2.373 32.042 29.700 -0.051 0.000 1.231 381 E HN 0.471 nan 8.360 nan 0.000 0.439 382 E N 0.661 120.839 120.200 -0.036 0.000 2.299 382 E HA 0.245 4.585 4.350 -0.018 0.000 0.272 382 E C 0.533 177.135 176.600 0.004 0.000 1.043 382 E CA 0.875 57.268 56.400 -0.013 0.000 0.895 382 E CB 0.171 29.869 29.700 -0.003 0.000 1.011 382 E HN 0.761 nan 8.360 nan 0.000 0.432 383 G N 3.736 112.551 108.800 0.025 0.000 2.278 383 G HA2 -0.261 3.689 3.960 -0.018 0.000 0.210 383 G HA3 -0.261 3.689 3.960 -0.018 0.000 0.210 383 G C -0.040 174.890 174.900 0.049 0.000 1.000 383 G CA -0.103 45.015 45.100 0.030 0.000 0.635 383 G HN 0.569 nan 8.290 nan 0.000 0.495 384 L N 2.894 124.155 121.223 0.064 0.000 2.540 384 L HA 0.531 4.861 4.340 -0.018 0.000 0.276 384 L C 0.988 177.989 176.870 0.218 0.000 1.212 384 L CA 0.137 55.049 54.840 0.120 0.000 0.893 384 L CB 0.185 42.314 42.059 0.116 0.000 1.138 384 L HN 0.363 nan 8.230 nan 0.000 0.491 385 R N 4.571 125.164 120.500 0.155 0.000 2.543 385 R HA 0.694 5.023 4.340 -0.018 0.000 0.268 385 R C -0.883 175.521 176.300 0.174 0.000 1.067 385 R CA -0.215 55.930 56.100 0.075 0.000 1.142 385 R CB 0.944 31.225 30.300 -0.032 0.000 1.110 385 R HN 0.693 nan 8.270 nan 0.000 0.549 386 F N -2.181 117.730 119.950 -0.066 0.000 2.817 386 F HA 0.759 5.276 4.527 -0.017 0.000 0.317 386 F C -1.743 173.995 175.800 -0.104 0.000 1.168 386 F CA -1.391 56.466 58.000 -0.238 0.000 0.911 386 F CB 0.981 39.494 39.000 -0.812 0.000 1.337 386 F HN 0.541 nan 8.300 nan 0.000 0.464 387 A N 0.956 123.883 122.820 0.178 0.000 2.384 387 A HA 0.902 5.212 4.320 -0.018 0.000 0.312 387 A C -1.412 176.344 177.584 0.286 0.000 1.113 387 A CA -0.958 51.167 52.037 0.147 0.000 0.779 387 A CB 1.390 20.421 19.000 0.052 0.000 1.307 387 A HN 0.767 nan 8.150 nan 0.000 0.436 388 I N 1.101 121.738 120.570 0.113 0.000 2.439 388 I HA 0.476 4.635 4.170 -0.018 0.000 0.285 388 I C -0.234 175.850 176.117 -0.055 0.000 1.021 388 I CA -0.308 60.930 61.300 -0.103 0.000 1.091 388 I CB 1.764 39.679 38.000 -0.141 0.000 1.242 388 I HN 0.641 nan 8.210 nan 0.000 0.439 389 R N 4.630 125.121 120.500 -0.015 0.000 2.686 389 R HA 0.648 4.977 4.340 -0.018 0.000 0.283 389 R C -1.020 175.242 176.300 -0.064 0.000 0.978 389 R CA -0.845 55.264 56.100 0.015 0.000 0.897 389 R CB 2.982 33.352 30.300 0.117 0.000 1.192 389 R HN 0.519 nan 8.270 nan 0.000 0.457 390 E N 0.763 120.929 120.200 -0.057 0.000 2.388 390 E HA 0.216 4.555 4.350 -0.018 0.000 0.289 390 E C -0.409 176.182 176.600 -0.013 0.000 0.944 390 E CA 0.195 56.557 56.400 -0.062 0.000 0.792 390 E CB 1.750 31.380 29.700 -0.117 0.000 1.239 390 E HN 0.738 nan 8.360 nan 0.000 0.412 391 G N 2.460 111.254 108.800 -0.010 0.000 2.198 391 G HA2 -0.180 3.769 3.960 -0.018 0.000 0.257 391 G HA3 -0.180 3.769 3.960 -0.018 0.000 0.257 391 G C 0.960 175.854 174.900 -0.010 0.000 1.042 391 G CA 1.012 46.112 45.100 0.001 0.000 0.791 391 G HN 1.612 nan 8.290 nan 0.000 0.502 392 G N -1.072 107.713 108.800 -0.025 0.000 2.184 392 G HA2 -0.171 3.778 3.960 -0.018 0.000 0.264 392 G HA3 -0.171 3.778 3.960 -0.018 0.000 0.264 392 G C 0.534 175.412 174.900 -0.036 0.000 0.975 392 G CA 1.545 46.619 45.100 -0.044 0.000 0.642 392 G HN 1.953 nan 8.290 nan 0.000 0.536 393 R N -0.144 120.344 120.500 -0.019 0.000 2.854 393 R HA 0.689 5.018 4.340 -0.018 0.000 0.271 393 R C -0.898 175.391 176.300 -0.019 0.000 0.996 393 R CA -0.376 55.716 56.100 -0.013 0.000 0.961 393 R CB 0.669 30.975 30.300 0.010 0.000 1.182 393 R HN 0.033 nan 8.270 nan 0.000 0.479 394 T N 1.547 116.087 114.554 -0.022 0.000 2.817 394 T HA 0.207 4.547 4.350 -0.018 0.000 0.293 394 T C 1.167 175.866 174.700 -0.002 0.000 0.964 394 T CA -0.346 61.737 62.100 -0.028 0.000 1.085 394 T CB 1.176 70.016 68.868 -0.047 0.000 0.921 394 T HN 0.550 nan 8.240 nan 0.000 0.502 395 V N 0.619 120.531 119.914 -0.005 0.000 3.570 395 V HA 0.658 4.767 4.120 -0.018 0.000 0.257 395 V C 0.693 176.808 176.094 0.034 0.000 1.272 395 V CA 0.490 62.800 62.300 0.017 0.000 1.079 395 V CB -0.029 31.800 31.823 0.010 0.000 0.829 395 V HN 0.905 nan 8.190 nan 0.000 0.454 396 G N -0.557 108.263 108.800 0.033 0.000 2.703 396 G HA2 0.735 4.684 3.960 -0.018 0.000 0.294 396 G HA3 0.735 4.684 3.960 -0.018 0.000 0.294 396 G C -1.440 173.478 174.900 0.030 0.000 1.451 396 G CA -0.157 44.983 45.100 0.066 0.000 0.869 396 G HN 0.938 nan 8.290 nan 0.000 0.516 397 A N 0.151 122.978 122.820 0.012 0.000 2.332 397 A HA 0.946 5.256 4.320 -0.018 0.000 0.300 397 A C 0.270 177.698 177.584 -0.261 0.000 1.153 397 A CA 0.084 52.045 52.037 -0.127 0.000 0.764 397 A CB 1.367 20.355 19.000 -0.019 0.000 1.174 397 A HN 1.816 nan 8.150 nan 0.000 0.467 398 G N -0.063 108.264 108.800 -0.789 0.000 2.730 398 G HA2 0.656 4.605 3.960 -0.018 0.000 0.289 398 G HA3 0.656 4.605 3.960 -0.018 0.000 0.289 398 G C -1.368 173.036 174.900 -0.826 0.000 1.341 398 G CA -0.687 43.924 45.100 -0.814 0.000 0.932 398 G HN 1.094 nan 8.290 nan 0.000 0.481 399 V N 0.178 119.972 119.914 -0.200 0.000 2.577 399 V HA 0.379 4.489 4.120 -0.018 0.000 0.303 399 V C 0.113 176.384 176.094 0.295 0.000 1.042 399 V CA -0.855 61.480 62.300 0.059 0.000 0.872 399 V CB 1.468 33.297 31.823 0.010 0.000 0.998 399 V HN 0.595 nan 8.190 nan 0.000 0.423 400 V N 4.313 124.442 119.914 0.359 0.000 2.540 400 V HA 0.121 4.231 4.120 -0.018 0.000 0.297 400 V C 1.502 177.678 176.094 0.136 0.000 1.024 400 V CA 1.150 63.583 62.300 0.223 0.000 1.105 400 V CB 0.932 32.729 31.823 -0.044 0.000 0.938 400 V HN 1.151 nan 8.190 nan 0.000 0.482 401 T N 0.937 115.582 114.554 0.152 0.000 2.971 401 T HA 0.262 4.601 4.350 -0.018 0.000 0.252 401 T C 0.366 175.108 174.700 0.070 0.000 1.022 401 T CA -0.114 62.041 62.100 0.093 0.000 0.980 401 T CB 0.327 69.245 68.868 0.084 0.000 1.044 401 T HN 0.537 nan 8.240 nan 0.000 0.501 402 K N 0.932 121.385 120.400 0.089 0.000 2.579 402 K HA 0.376 4.685 4.320 -0.018 0.000 0.257 402 K C -1.864 174.776 176.600 0.066 0.000 0.950 402 K CA -0.802 55.517 56.287 0.054 0.000 0.862 402 K CB 1.553 34.080 32.500 0.045 0.000 1.317 402 K HN -0.013 nan 8.250 nan 0.000 0.436 403 I N 6.277 126.847 120.570 0.000 0.000 2.322 403 I HA 0.042 4.202 4.170 -0.018 0.000 0.292 403 I C 1.208 177.267 176.117 -0.097 0.000 1.060 403 I CA -0.336 60.936 61.300 -0.047 0.000 1.309 403 I CB 0.620 38.532 38.000 -0.147 0.000 1.415 403 I HN 0.715 nan 8.210 nan 0.000 0.492 404 L N 5.583 126.773 121.223 -0.055 0.000 2.156 404 L HA -0.079 4.251 4.340 -0.018 0.000 0.208 404 L C 0.910 177.690 176.870 -0.150 0.000 1.095 404 L CA 1.293 56.088 54.840 -0.076 0.000 0.770 404 L CB -0.606 41.426 42.059 -0.044 0.000 0.914 404 L HN 0.898 nan 8.230 nan 0.000 0.439 405 E N 0.000 120.045 120.200 -0.258 0.000 2.725 405 E HA 0.000 4.339 4.350 -0.018 0.000 0.291 405 E CA 0.000 56.166 56.400 -0.390 0.000 0.976 405 E CB 0.000 29.610 29.700 -0.150 0.000 0.812 405 E HN 0.000 nan 8.360 nan 0.000 0.440