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 1eft_1_A DATA FIRST_RESID 1 DATA SEQUENCE AKGEFIRTKP HVNVGTIGHV DHGKTTLTAA LTFVTAAENP 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 YVLKKEEGGR HTGFFSGYRP 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 0.000 177.605 177.584 0.035 0.000 1.274 1 A CA 0.000 52.052 52.037 0.025 0.000 0.836 1 A CB 0.000 19.012 19.000 0.020 0.000 0.831 2 K N -1.871 118.551 120.400 0.036 0.000 3.533 2 K HA 0.503 4.822 4.320 -0.000 0.000 0.377 2 K C 0.198 176.822 176.600 0.040 0.000 1.081 2 K CA 0.321 56.633 56.287 0.041 0.000 0.823 2 K CB -0.311 32.224 32.500 0.058 0.000 1.496 2 K HN 2.224 nan 8.250 nan 0.000 0.480 3 G N 0.773 109.596 108.800 0.038 0.000 2.720 3 G HA2 0.186 4.146 3.960 -0.000 0.000 0.237 3 G HA3 0.186 4.146 3.960 -0.000 0.000 0.237 3 G C -0.826 174.104 174.900 0.050 0.000 1.239 3 G CA -0.106 45.012 45.100 0.031 0.000 0.847 3 G HN 0.479 nan 8.290 nan 0.000 0.593 4 E N -0.662 119.562 120.200 0.039 0.000 2.231 4 E HA 0.252 4.602 4.350 -0.000 0.000 0.277 4 E C -1.036 175.614 176.600 0.082 0.000 0.999 4 E CA -0.547 55.893 56.400 0.067 0.000 0.827 4 E CB 1.931 31.657 29.700 0.043 0.000 1.101 4 E HN 0.307 nan 8.360 nan 0.000 0.393 5 F N 3.353 123.287 119.950 -0.026 0.000 2.438 5 F HA 0.263 4.790 4.527 -0.000 0.000 0.356 5 F C -0.266 175.501 175.800 -0.055 0.000 1.099 5 F CA -0.264 57.711 58.000 -0.043 0.000 1.185 5 F CB 0.358 39.325 39.000 -0.056 0.000 1.115 5 F HN 0.285 nan 8.300 nan 0.000 0.526 6 I N 6.915 127.322 120.570 -0.271 0.000 2.377 6 I HA 0.358 4.528 4.170 -0.000 0.000 0.293 6 I C 0.080 176.124 176.117 -0.121 0.000 0.987 6 I CA -0.885 60.338 61.300 -0.128 0.000 1.185 6 I CB 1.487 39.396 38.000 -0.152 0.000 1.341 6 I HN 0.414 nan 8.210 nan 0.000 0.455 7 R N 4.588 125.113 120.500 0.042 0.000 3.657 7 R HA 0.142 4.482 4.340 -0.000 0.000 0.220 7 R C 0.913 177.222 176.300 0.014 0.000 1.548 7 R CA -0.091 56.051 56.100 0.070 0.000 1.465 7 R CB 0.235 30.590 30.300 0.092 0.000 1.330 7 R HN 0.772 nan 8.270 nan 0.000 0.707 8 T N -1.014 113.525 114.554 -0.025 0.000 2.698 8 T HA -0.062 4.288 4.350 -0.000 0.000 0.260 8 T C 0.771 175.480 174.700 0.016 0.000 1.044 8 T CA 0.852 62.945 62.100 -0.012 0.000 1.149 8 T CB 0.252 69.104 68.868 -0.027 0.000 0.864 8 T HN 0.267 nan 8.240 nan 0.000 0.419 9 K N 1.643 122.063 120.400 0.032 0.000 2.258 9 K HA 0.547 4.867 4.320 -0.000 0.000 0.236 9 K C -2.853 173.787 176.600 0.067 0.000 1.008 9 K CA -2.561 53.754 56.287 0.046 0.000 0.869 9 K CB 0.700 33.230 32.500 0.050 0.000 1.171 9 K HN 0.084 nan 8.250 nan 0.000 0.447 10 P HA 0.007 nan 4.420 nan 0.000 0.272 10 P C -1.234 176.110 177.300 0.074 0.000 1.223 10 P CA 0.059 63.194 63.100 0.060 0.000 0.784 10 P CB 0.480 32.193 31.700 0.022 0.000 0.923 11 H N 1.102 120.188 119.070 0.027 0.000 2.481 11 H HA 0.543 5.099 4.556 -0.000 0.000 0.333 11 H C -1.271 174.067 175.328 0.017 0.000 1.066 11 H CA -0.668 55.425 56.048 0.074 0.000 1.209 11 H CB 0.825 30.691 29.762 0.173 0.000 1.445 11 H HN 0.028 nan 8.280 nan 0.000 0.488 12 V N 5.365 124.878 119.914 -0.669 0.000 2.680 12 V HA 0.276 4.396 4.120 -0.000 0.000 0.309 12 V C -0.332 175.514 176.094 -0.413 0.000 1.052 12 V CA -1.133 60.910 62.300 -0.430 0.000 0.908 12 V CB 1.957 33.686 31.823 -0.157 0.000 1.001 12 V HN 0.873 nan 8.190 nan 0.000 0.431 13 N N 3.074 121.651 118.700 -0.206 0.000 2.426 13 N HA 0.516 5.256 4.740 -0.000 0.000 0.257 13 N C -0.367 175.150 175.510 0.012 0.000 1.002 13 N CA -0.052 52.970 53.050 -0.047 0.000 0.942 13 N CB 2.346 40.855 38.487 0.037 0.000 1.112 13 N HN 0.621 nan 8.380 nan 0.000 0.499 14 V N -0.608 119.307 119.914 0.002 0.000 3.229 14 V HA 1.053 5.173 4.120 -0.000 0.000 0.310 14 V C 0.399 176.344 176.094 -0.248 0.000 1.206 14 V CA -0.726 61.535 62.300 -0.065 0.000 1.051 14 V CB 1.599 33.401 31.823 -0.034 0.000 1.183 14 V HN 0.643 nan 8.190 nan 0.000 0.466 15 G N -0.269 108.300 108.800 -0.383 0.000 2.523 15 G HA2 0.610 4.569 3.960 -0.000 0.000 0.291 15 G HA3 0.610 4.569 3.960 -0.000 0.000 0.291 15 G C -0.835 173.813 174.900 -0.420 0.000 1.450 15 G CA -0.010 44.727 45.100 -0.605 0.000 0.790 15 G HN 1.462 nan 8.290 nan 0.000 0.496 16 T N -0.889 113.492 114.554 -0.289 0.000 2.794 16 T HA 0.719 5.069 4.350 -0.000 0.000 0.280 16 T C 0.240 174.939 174.700 -0.000 0.000 0.987 16 T CA -0.577 61.491 62.100 -0.053 0.000 0.993 16 T CB 1.215 70.140 68.868 0.096 0.000 0.939 16 T HN 1.202 nan 8.240 nan 0.000 0.449 17 I N -0.853 119.744 120.570 0.045 0.000 3.002 17 I HA 0.990 5.160 4.170 -0.000 0.000 0.310 17 I C -0.009 176.229 176.117 0.202 0.000 1.087 17 I CA -1.163 60.221 61.300 0.140 0.000 1.017 17 I CB 2.032 40.085 38.000 0.089 0.000 1.226 17 I HN 1.096 nan 8.210 nan 0.000 0.443 18 G N 1.043 110.028 108.800 0.308 0.000 2.353 18 G HA2 0.150 4.109 3.960 -0.000 0.000 0.308 18 G HA3 0.150 4.109 3.960 -0.000 0.000 0.308 18 G C -1.761 173.004 174.900 -0.224 0.000 1.418 18 G CA -0.894 44.216 45.100 0.016 0.000 0.966 18 G HN 1.169 nan 8.290 nan 0.000 0.638 19 H N -0.842 117.937 119.070 -0.483 0.000 2.745 19 H HA 0.456 5.012 4.556 -0.000 0.000 0.373 19 H C 0.986 176.037 175.328 -0.462 0.000 1.226 19 H CA 0.836 56.513 56.048 -0.618 0.000 1.435 19 H CB 1.279 30.517 29.762 -0.873 0.000 1.461 19 H HN 0.778 nan 8.280 nan 0.000 0.616 20 V N 3.272 122.726 119.914 -0.767 0.000 2.585 20 V HA 0.002 4.122 4.120 -0.000 0.000 0.296 20 V C -0.120 175.945 176.094 -0.049 0.000 1.035 20 V CA 0.804 62.912 62.300 -0.320 0.000 1.084 20 V CB -0.020 31.602 31.823 -0.335 0.000 0.953 20 V HN 1.136 nan 8.190 nan 0.000 0.483 21 D N 3.114 123.558 120.400 0.073 0.000 3.090 21 D HA -0.179 4.461 4.640 -0.000 0.000 0.215 21 D C 0.827 177.283 176.300 0.260 0.000 1.140 21 D CA 1.599 55.695 54.000 0.160 0.000 0.937 21 D CB -1.534 39.353 40.800 0.145 0.000 1.108 21 D HN 0.949 nan 8.370 nan 0.000 0.420 22 H N -0.938 118.175 119.070 0.073 0.000 2.562 22 H HA 0.314 4.870 4.556 -0.000 0.000 0.267 22 H C 1.712 177.085 175.328 0.074 0.000 0.959 22 H CA 0.720 56.811 56.048 0.073 0.000 1.204 22 H CB 0.783 30.597 29.762 0.086 0.000 1.430 22 H HN 0.284 nan 8.280 nan 0.000 0.545 23 G N 0.983 109.903 108.800 0.200 0.000 2.192 23 G HA2 -0.164 3.795 3.960 -0.000 0.000 0.152 23 G HA3 -0.164 3.795 3.960 -0.000 0.000 0.152 23 G C 0.744 175.724 174.900 0.133 0.000 1.057 23 G CA -0.160 45.023 45.100 0.139 0.000 0.748 23 G HN 0.223 nan 8.290 nan 0.000 0.488 24 K N -0.324 120.161 120.400 0.141 0.000 2.025 24 K HA -0.021 4.299 4.320 -0.000 0.000 0.207 24 K C 2.433 179.102 176.600 0.114 0.000 1.049 24 K CA 1.798 58.158 56.287 0.122 0.000 0.933 24 K CB -0.177 32.395 32.500 0.121 0.000 0.714 24 K HN 0.246 nan 8.250 nan 0.000 0.438 25 T N 0.732 115.369 114.554 0.139 0.000 2.904 25 T HA -0.071 4.279 4.350 -0.000 0.000 0.267 25 T C 1.875 176.693 174.700 0.196 0.000 1.059 25 T CA 1.406 63.594 62.100 0.147 0.000 1.137 25 T CB -0.196 68.750 68.868 0.130 0.000 0.879 25 T HN 0.240 nan 8.240 nan 0.000 0.467 26 T N 2.272 116.944 114.554 0.198 0.000 2.867 26 T HA 0.018 4.367 4.350 -0.000 0.000 0.268 26 T C 1.816 176.508 174.700 -0.013 0.000 1.057 26 T CA 0.603 62.754 62.100 0.084 0.000 1.136 26 T CB -0.271 68.576 68.868 -0.035 0.000 0.874 26 T HN 0.133 nan 8.240 nan 0.000 0.466 27 L N 1.027 122.226 121.223 -0.041 0.000 2.095 27 L HA 0.046 4.386 4.340 -0.000 0.000 0.204 27 L C 2.440 179.191 176.870 -0.199 0.000 1.080 27 L CA 1.738 56.475 54.840 -0.172 0.000 0.759 27 L CB -1.200 40.728 42.059 -0.218 0.000 0.914 27 L HN 0.095 nan 8.230 nan 0.000 0.439 28 T N 0.176 114.656 114.554 -0.124 0.000 2.720 28 T HA -0.191 4.159 4.350 -0.000 0.000 0.268 28 T C 1.883 176.476 174.700 -0.179 0.000 1.037 28 T CA 1.534 63.489 62.100 -0.241 0.000 1.144 28 T CB -0.548 68.255 68.868 -0.109 0.000 0.864 28 T HN 0.527 nan 8.240 nan 0.000 0.444 29 A N 1.219 124.018 122.820 -0.036 0.000 1.929 29 A HA 0.285 4.605 4.320 -0.000 0.000 0.216 29 A C 2.618 180.249 177.584 0.079 0.000 1.176 29 A CA 1.587 53.669 52.037 0.075 0.000 0.628 29 A CB -0.973 18.126 19.000 0.165 0.000 0.816 29 A HN 0.498 nan 8.150 nan 0.000 0.444 30 A N -0.364 122.418 122.820 -0.063 0.000 2.015 30 A HA 0.031 4.351 4.320 -0.000 0.000 0.219 30 A C 2.102 179.564 177.584 -0.204 0.000 1.163 30 A CA 1.289 53.250 52.037 -0.128 0.000 0.646 30 A CB -0.510 18.380 19.000 -0.184 0.000 0.806 30 A HN 0.467 nan 8.150 nan 0.000 0.448 31 L N -0.153 120.867 121.223 -0.338 0.000 2.093 31 L HA -0.146 4.194 4.340 -0.000 0.000 0.208 31 L C 3.005 179.576 176.870 -0.498 0.000 1.085 31 L CA 1.772 56.254 54.840 -0.596 0.000 0.755 31 L CB -0.677 40.825 42.059 -0.929 0.000 0.904 31 L HN 0.657 nan 8.230 nan 0.000 0.435 32 T N -3.395 111.008 114.554 -0.251 0.000 2.904 32 T HA -0.113 4.237 4.350 -0.000 0.000 0.267 32 T C 1.628 176.246 174.700 -0.137 0.000 1.059 32 T CA 0.754 62.766 62.100 -0.147 0.000 1.137 32 T CB -0.458 68.349 68.868 -0.102 0.000 0.879 32 T HN 0.083 nan 8.240 nan 0.000 0.467 33 F N 1.240 121.079 119.950 -0.186 0.000 2.163 33 F HA 0.126 4.653 4.527 -0.000 0.000 0.297 33 F C 2.702 178.416 175.800 -0.143 0.000 1.094 33 F CA 0.552 58.459 58.000 -0.155 0.000 1.290 33 F CB -0.539 38.357 39.000 -0.174 0.000 1.017 33 F HN -0.019 nan 8.300 nan 0.000 0.483 34 V N -0.052 119.846 119.914 -0.025 0.000 2.295 34 V HA -0.304 3.816 4.120 -0.000 0.000 0.246 34 V C 2.462 178.493 176.094 -0.105 0.000 1.049 34 V CA 2.431 64.642 62.300 -0.150 0.000 1.024 34 V CB -1.295 30.242 31.823 -0.477 0.000 0.648 34 V HN 0.531 nan 8.190 nan 0.000 0.447 35 T N -1.339 113.096 114.554 -0.199 0.000 2.951 35 T HA 0.011 4.361 4.350 -0.000 0.000 0.268 35 T C 1.811 176.570 174.700 0.098 0.000 1.073 35 T CA 1.103 63.196 62.100 -0.011 0.000 1.134 35 T CB -0.305 68.540 68.868 -0.039 0.000 0.884 35 T HN 0.446 nan 8.240 nan 0.000 0.479 36 A N 1.313 124.147 122.820 0.023 0.000 2.119 36 A HA 0.542 4.862 4.320 -0.000 0.000 0.217 36 A C 2.641 180.254 177.584 0.049 0.000 1.153 36 A CA 1.117 53.160 52.037 0.010 0.000 0.692 36 A CB -1.005 17.943 19.000 -0.087 0.000 0.799 36 A HN 0.662 nan 8.150 nan 0.000 0.458 37 A N -0.523 122.357 122.820 0.101 0.000 1.969 37 A HA -0.076 4.244 4.320 -0.000 0.000 0.218 37 A C 1.935 179.599 177.584 0.134 0.000 1.169 37 A CA 1.527 53.638 52.037 0.123 0.000 0.635 37 A CB -0.188 18.913 19.000 0.169 0.000 0.810 37 A HN 0.396 nan 8.150 nan 0.000 0.445 38 E N -0.596 119.719 120.200 0.191 0.000 2.216 38 E HA 0.026 4.376 4.350 -0.000 0.000 0.192 38 E C -0.112 176.555 176.600 0.113 0.000 0.973 38 E CA 0.220 56.715 56.400 0.158 0.000 0.851 38 E CB 0.066 29.913 29.700 0.244 0.000 0.804 38 E HN 0.473 nan 8.360 nan 0.000 0.477 39 N N 0.626 119.393 118.700 0.112 0.000 2.461 39 N HA 0.122 4.862 4.740 -0.000 0.000 0.284 39 N C -2.193 173.342 175.510 0.042 0.000 1.049 39 N CA -1.878 51.217 53.050 0.074 0.000 0.889 39 N CB 2.068 40.609 38.487 0.090 0.000 1.365 39 N HN -0.250 nan 8.380 nan 0.000 0.499 40 P HA -0.068 nan 4.420 nan 0.000 0.226 40 P C 0.101 177.397 177.300 -0.007 0.000 1.146 40 P CA 0.889 63.991 63.100 0.003 0.000 0.773 40 P CB 0.502 32.203 31.700 0.002 0.000 0.772 41 N N -0.376 118.324 118.700 -0.000 0.000 2.313 41 N HA 0.087 4.827 4.740 -0.000 0.000 0.207 41 N C -0.322 175.183 175.510 -0.007 0.000 1.141 41 N CA 0.043 53.085 53.050 -0.012 0.000 0.830 41 N CB 0.336 38.810 38.487 -0.021 0.000 1.008 41 N HN 0.048 nan 8.380 nan 0.000 0.481 42 V N 0.971 120.882 119.914 -0.006 0.000 2.384 42 V HA 0.189 4.309 4.120 -0.000 0.000 0.287 42 V C 0.453 176.512 176.094 -0.058 0.000 1.020 42 V CA -0.930 61.362 62.300 -0.013 0.000 0.850 42 V CB 2.118 33.948 31.823 0.012 0.000 0.987 42 V HN 0.043 nan 8.190 nan 0.000 0.436 43 E N 2.839 123.001 120.200 -0.064 0.000 2.324 43 E HA 0.259 4.609 4.350 -0.000 0.000 0.271 43 E C -0.275 176.231 176.600 -0.158 0.000 1.028 43 E CA -0.249 56.094 56.400 -0.096 0.000 0.890 43 E CB 1.693 31.358 29.700 -0.058 0.000 1.004 43 E HN 0.659 nan 8.360 nan 0.000 0.431 44 V N 1.848 121.595 119.914 -0.278 0.000 2.649 44 V HA 0.377 4.497 4.120 -0.000 0.000 0.292 44 V C -0.214 175.681 176.094 -0.332 0.000 1.055 44 V CA -0.479 61.528 62.300 -0.488 0.000 1.023 44 V CB 1.180 32.335 31.823 -1.114 0.000 0.992 44 V HN 0.435 nan 8.190 nan 0.000 0.480 45 K N 3.122 123.398 120.400 -0.207 0.000 2.376 45 K HA 0.465 4.785 4.320 -0.000 0.000 0.257 45 K C -0.920 175.761 176.600 0.136 0.000 0.939 45 K CA -0.477 55.788 56.287 -0.036 0.000 0.809 45 K CB 2.125 34.622 32.500 -0.004 0.000 1.121 45 K HN 0.922 nan 8.250 nan 0.000 0.425 46 D N 0.548 121.075 120.400 0.211 0.000 2.388 46 D HA 0.035 4.675 4.640 -0.000 0.000 0.254 46 D C 1.129 177.579 176.300 0.250 0.000 1.111 46 D CA -0.388 53.836 54.000 0.373 0.000 0.993 46 D CB 0.720 41.750 40.800 0.382 0.000 1.118 46 D HN 0.434 nan 8.370 nan 0.000 0.502 47 Y N 0.970 121.342 120.300 0.119 0.000 2.102 47 Y HA -0.186 4.364 4.550 -0.000 0.000 0.280 47 Y C 1.948 177.872 175.900 0.041 0.000 1.178 47 Y CA 2.583 60.716 58.100 0.054 0.000 1.146 47 Y CB -0.363 38.111 38.460 0.023 0.000 0.968 47 Y HN 0.448 nan 8.280 nan 0.000 0.504 48 G N -1.308 107.537 108.800 0.076 0.000 2.813 48 G HA2 -0.105 3.855 3.960 -0.000 0.000 0.209 48 G HA3 -0.105 3.855 3.960 -0.000 0.000 0.209 48 G C 1.016 175.891 174.900 -0.041 0.000 1.150 48 G CA 0.688 45.767 45.100 -0.034 0.000 0.785 48 G HN 0.378 nan 8.290 nan 0.000 0.535 49 D N 0.134 120.531 120.400 -0.005 0.000 2.348 49 D HA 0.108 4.748 4.640 -0.000 0.000 0.211 49 D C 2.161 178.440 176.300 -0.036 0.000 0.998 49 D CA 0.175 54.171 54.000 -0.007 0.000 0.873 49 D CB 0.541 41.355 40.800 0.023 0.000 0.925 49 D HN 0.409 nan 8.370 nan 0.000 0.524 50 I N 0.065 120.590 120.570 -0.075 0.000 2.899 50 I HA -0.022 4.148 4.170 -0.000 0.000 0.257 50 I C 0.124 176.160 176.117 -0.135 0.000 1.115 50 I CA 0.206 61.456 61.300 -0.084 0.000 1.451 50 I CB 0.378 38.337 38.000 -0.067 0.000 1.251 50 I HN -0.308 nan 8.210 nan 0.000 0.456 51 D N 2.868 123.124 120.400 -0.239 0.000 2.619 51 D HA 0.056 4.696 4.640 -0.000 0.000 0.224 51 D C 0.931 177.130 176.300 -0.168 0.000 1.133 51 D CA 0.186 54.047 54.000 -0.232 0.000 1.017 51 D CB 0.284 40.871 40.800 -0.355 0.000 1.077 51 D HN 0.486 nan 8.370 nan 0.000 0.503 52 K N -0.644 119.687 120.400 -0.114 0.000 2.355 52 K HA 0.354 4.674 4.320 -0.000 0.000 0.198 52 K C 0.753 177.312 176.600 -0.069 0.000 1.039 52 K CA -0.397 55.842 56.287 -0.080 0.000 1.075 52 K CB 0.753 33.217 32.500 -0.061 0.000 0.870 52 K HN 0.067 nan 8.250 nan 0.000 0.540 53 A N 2.615 125.388 122.820 -0.079 0.000 2.386 53 A HA 0.285 4.605 4.320 -0.000 0.000 0.248 53 A C -1.775 175.774 177.584 -0.059 0.000 1.082 53 A CA -1.392 50.604 52.037 -0.068 0.000 0.789 53 A CB 0.320 19.272 19.000 -0.080 0.000 1.025 53 A HN 0.015 nan 8.150 nan 0.000 0.490 54 P HA -0.104 nan 4.420 nan 0.000 0.218 54 P C 0.702 177.980 177.300 -0.036 0.000 1.149 54 P CA 1.407 64.487 63.100 -0.034 0.000 0.817 54 P CB 0.199 31.884 31.700 -0.024 0.000 0.785 55 E N 0.010 120.183 120.200 -0.046 0.000 2.072 55 E HA -0.169 4.181 4.350 -0.000 0.000 0.191 55 E C 1.901 178.460 176.600 -0.067 0.000 0.985 55 E CA 1.088 57.459 56.400 -0.049 0.000 0.801 55 E CB -0.805 28.859 29.700 -0.061 0.000 0.750 55 E HN 0.389 nan 8.360 nan 0.000 0.452 56 E N 0.468 120.614 120.200 -0.091 0.000 2.077 56 E HA -0.134 4.216 4.350 -0.000 0.000 0.193 56 E C 2.064 178.623 176.600 -0.068 0.000 0.989 56 E CA 0.652 56.989 56.400 -0.105 0.000 0.800 56 E CB 0.034 29.657 29.700 -0.127 0.000 0.746 56 E HN 0.069 nan 8.360 nan 0.000 0.452 57 R N 0.367 120.834 120.500 -0.055 0.000 2.096 57 R HA -0.052 4.288 4.340 -0.000 0.000 0.235 57 R C 2.157 178.448 176.300 -0.014 0.000 1.127 57 R CA 1.209 57.291 56.100 -0.030 0.000 0.968 57 R CB -0.742 29.543 30.300 -0.025 0.000 0.861 57 R HN 0.165 nan 8.270 nan 0.000 0.440 58 A N 0.966 123.776 122.820 -0.017 0.000 1.929 58 A HA -0.081 4.239 4.320 -0.000 0.000 0.216 58 A C 2.100 179.684 177.584 0.001 0.000 1.176 58 A CA 0.979 53.013 52.037 -0.006 0.000 0.628 58 A CB -0.166 18.830 19.000 -0.007 0.000 0.816 58 A HN 0.194 nan 8.150 nan 0.000 0.444 59 R N -1.845 118.651 120.500 -0.007 0.000 2.254 59 R HA 0.197 4.537 4.340 -0.000 0.000 0.195 59 R C 1.157 177.469 176.300 0.021 0.000 0.957 59 R CA 0.548 56.651 56.100 0.006 0.000 1.024 59 R CB 0.055 30.352 30.300 -0.006 0.000 0.952 59 R HN 0.656 nan 8.270 nan 0.000 0.484 60 G N 2.336 111.143 108.800 0.012 0.000 2.176 60 G HA2 -0.253 3.707 3.960 -0.000 0.000 0.252 60 G HA3 -0.253 3.707 3.960 -0.000 0.000 0.252 60 G C 0.115 175.042 174.900 0.046 0.000 1.024 60 G CA 0.753 45.874 45.100 0.034 0.000 0.755 60 G HN 0.443 nan 8.290 nan 0.000 0.507 61 I N -4.426 116.150 120.570 0.009 0.000 3.264 61 I HA 0.798 4.968 4.170 -0.000 0.000 0.315 61 I C 0.143 176.221 176.117 -0.065 0.000 1.154 61 I CA -1.362 59.946 61.300 0.014 0.000 0.962 61 I CB 1.534 39.569 38.000 0.059 0.000 1.265 61 I HN -0.071 nan 8.210 nan 0.000 0.463 62 T N 2.108 116.625 114.554 -0.061 0.000 2.869 62 T HA 0.504 4.854 4.350 -0.000 0.000 0.295 62 T C 0.715 175.283 174.700 -0.221 0.000 0.987 62 T CA 0.097 62.126 62.100 -0.118 0.000 1.109 62 T CB 1.326 70.156 68.868 -0.064 0.000 0.932 62 T HN 0.496 nan 8.240 nan 0.000 0.518 63 I N 1.182 121.560 120.570 -0.321 0.000 4.033 63 I HA 0.156 4.326 4.170 -0.000 0.000 0.296 63 I C 0.438 176.353 176.117 -0.336 0.000 1.210 63 I CA -0.101 60.835 61.300 -0.606 0.000 1.341 63 I CB 0.411 37.989 38.000 -0.703 0.000 1.369 63 I HN 0.438 nan 8.210 nan 0.000 0.453 64 N N 1.789 120.371 118.700 -0.197 0.000 2.487 64 N HA 0.228 4.968 4.740 -0.000 0.000 0.292 64 N C -0.290 175.184 175.510 -0.059 0.000 1.108 64 N CA -0.102 52.888 53.050 -0.099 0.000 0.956 64 N CB 1.111 39.553 38.487 -0.074 0.000 1.176 64 N HN 0.052 nan 8.380 nan 0.000 0.484 65 T N -1.489 113.053 114.554 -0.020 0.000 2.901 65 T HA 0.559 4.909 4.350 -0.000 0.000 0.301 65 T C 0.147 174.853 174.700 0.010 0.000 1.012 65 T CA -0.811 61.275 62.100 -0.024 0.000 1.135 65 T CB 0.670 69.522 68.868 -0.026 0.000 0.936 65 T HN 0.490 nan 8.240 nan 0.000 0.539 66 A N 2.907 125.719 122.820 -0.013 0.000 2.340 66 A HA 0.608 4.928 4.320 -0.000 0.000 0.331 66 A C -0.323 177.273 177.584 0.019 0.000 1.140 66 A CA -0.951 51.119 52.037 0.054 0.000 0.801 66 A CB 0.878 19.897 19.000 0.031 0.000 1.234 66 A HN 1.000 nan 8.150 nan 0.000 0.469 67 H N 0.921 120.046 119.070 0.091 0.000 2.481 67 H HA 0.522 5.078 4.556 -0.000 0.000 0.333 67 H C -0.308 175.133 175.328 0.187 0.000 1.066 67 H CA -0.318 55.824 56.048 0.156 0.000 1.209 67 H CB 1.706 31.550 29.762 0.137 0.000 1.445 67 H HN 0.666 nan 8.280 nan 0.000 0.488 68 V N 0.670 120.751 119.914 0.278 0.000 3.126 68 V HA 0.573 4.693 4.120 -0.000 0.000 0.314 68 V C -0.482 175.652 176.094 0.067 0.000 1.138 68 V CA -0.991 61.410 62.300 0.168 0.000 1.034 68 V CB 2.677 34.547 31.823 0.079 0.000 1.075 68 V HN 0.829 nan 8.190 nan 0.000 0.442 69 E N 0.873 120.998 120.200 -0.125 0.000 2.246 69 E HA 0.666 5.015 4.350 -0.000 0.000 0.266 69 E C -1.892 174.623 176.600 -0.143 0.000 0.880 69 E CA -0.658 55.516 56.400 -0.377 0.000 0.762 69 E CB 2.096 31.327 29.700 -0.783 0.000 1.180 69 E HN 0.877 nan 8.360 nan 0.000 0.416 70 Y N 0.929 121.161 120.300 -0.113 0.000 2.677 70 Y HA 0.636 5.186 4.550 -0.000 0.000 0.334 70 Y C -1.167 174.769 175.900 0.059 0.000 1.154 70 Y CA -1.147 56.927 58.100 -0.045 0.000 1.070 70 Y CB 1.075 39.490 38.460 -0.076 0.000 1.294 70 Y HN 0.467 nan 8.280 nan 0.000 0.475 71 E N -0.286 120.125 120.200 0.353 0.000 2.372 71 E HA 0.548 4.898 4.350 -0.000 0.000 0.279 71 E C -1.451 175.379 176.600 0.384 0.000 0.946 71 E CA -0.980 55.630 56.400 0.350 0.000 0.769 71 E CB 2.451 32.279 29.700 0.213 0.000 1.230 71 E HN 0.841 nan 8.360 nan 0.000 0.442 72 T N -1.649 113.157 114.554 0.421 0.000 2.893 72 T HA 0.609 4.959 4.350 -0.000 0.000 0.281 72 T C 1.221 176.072 174.700 0.252 0.000 1.027 72 T CA -0.180 62.152 62.100 0.386 0.000 0.953 72 T CB 1.054 70.195 68.868 0.456 0.000 1.434 72 T HN 0.609 nan 8.240 nan 0.000 0.597 73 A N -0.360 122.585 122.820 0.209 0.000 2.067 73 A HA 0.065 4.385 4.320 -0.000 0.000 0.219 73 A C 2.255 179.902 177.584 0.105 0.000 1.158 73 A CA 1.239 53.350 52.037 0.124 0.000 0.661 73 A CB -0.728 18.321 19.000 0.081 0.000 0.801 73 A HN 0.806 nan 8.150 nan 0.000 0.452 74 K N -1.057 119.420 120.400 0.128 0.000 2.172 74 K HA 0.089 4.409 4.320 -0.000 0.000 0.203 74 K C 0.320 176.948 176.600 0.047 0.000 1.040 74 K CA 0.508 56.849 56.287 0.090 0.000 0.974 74 K CB 0.272 32.840 32.500 0.113 0.000 0.857 74 K HN 0.519 nan 8.250 nan 0.000 0.464 75 R N -0.923 119.585 120.500 0.013 0.000 2.869 75 R HA 0.299 4.639 4.340 -0.000 0.000 0.263 75 R C -0.769 175.421 176.300 -0.184 0.000 1.066 75 R CA -0.897 55.118 56.100 -0.143 0.000 0.960 75 R CB 0.832 30.912 30.300 -0.367 0.000 1.221 75 R HN 0.062 nan 8.270 nan 0.000 0.474 76 H N 0.676 119.582 119.070 -0.273 0.000 2.463 76 H HA 0.347 4.903 4.556 -0.000 0.000 0.332 76 H C -1.252 173.883 175.328 -0.321 0.000 1.127 76 H CA -0.408 55.564 56.048 -0.127 0.000 1.238 76 H CB 0.939 30.775 29.762 0.123 0.000 1.478 76 H HN 0.504 nan 8.280 nan 0.000 0.499 77 Y N 1.520 121.481 120.300 -0.566 0.000 2.391 77 Y HA 0.203 4.753 4.550 -0.000 0.000 0.341 77 Y C 0.091 175.667 175.900 -0.539 0.000 0.965 77 Y CA -0.676 57.108 58.100 -0.528 0.000 1.067 77 Y CB 2.170 40.221 38.460 -0.681 0.000 1.199 77 Y HN 0.477 nan 8.280 nan 0.000 0.450 78 S N 1.888 117.623 115.700 0.057 0.000 2.554 78 S HA 0.322 4.792 4.470 -0.000 0.000 0.278 78 S C -1.158 173.514 174.600 0.120 0.000 1.242 78 S CA -0.631 57.712 58.200 0.239 0.000 1.051 78 S CB 0.477 63.985 63.200 0.514 0.000 0.986 78 S HN 0.708 nan 8.310 nan 0.000 0.502 79 H N 1.037 120.106 119.070 -0.001 0.000 2.609 79 H HA 0.619 5.175 4.556 -0.000 0.000 0.344 79 H C -1.405 173.897 175.328 -0.043 0.000 1.040 79 H CA -0.674 55.355 56.048 -0.032 0.000 1.216 79 H CB 0.794 30.557 29.762 0.002 0.000 1.529 79 H HN 0.379 nan 8.280 nan 0.000 0.519 80 V N 4.586 124.396 119.914 -0.174 0.000 2.435 80 V HA 0.180 4.300 4.120 -0.000 0.000 0.290 80 V C -0.396 175.603 176.094 -0.158 0.000 1.030 80 V CA -0.676 61.471 62.300 -0.255 0.000 0.881 80 V CB 1.447 33.066 31.823 -0.341 0.000 0.983 80 V HN 0.848 nan 8.190 nan 0.000 0.445 81 D N 3.341 123.721 120.400 -0.033 0.000 2.440 81 D HA 0.479 5.119 4.640 -0.000 0.000 0.239 81 D C -0.434 175.857 176.300 -0.015 0.000 1.084 81 D CA -0.055 53.971 54.000 0.044 0.000 0.843 81 D CB 1.047 41.927 40.800 0.134 0.000 1.097 81 D HN 0.585 nan 8.370 nan 0.000 0.531 82 C N 4.789 124.077 119.300 -0.021 0.000 2.335 82 C HA 0.674 5.134 4.460 -0.000 0.000 0.363 82 C C -1.923 173.077 174.990 0.017 0.000 1.198 82 C CA -1.353 57.648 59.018 -0.028 0.000 2.279 82 C CB 1.209 28.907 27.740 -0.070 0.000 2.334 82 C HN 0.577 nan 8.230 nan 0.000 0.559 83 P HA 0.224 nan 4.420 nan 0.000 0.274 83 P C 0.108 177.509 177.300 0.168 0.000 1.231 83 P CA 0.338 63.483 63.100 0.074 0.000 0.790 83 P CB 0.742 32.480 31.700 0.065 0.000 0.951 84 G N 0.030 108.919 108.800 0.149 0.000 2.762 84 G HA2 -0.020 3.940 3.960 -0.000 0.000 0.209 84 G HA3 -0.020 3.940 3.960 -0.000 0.000 0.209 84 G C 0.394 175.303 174.900 0.015 0.000 1.134 84 G CA 0.262 45.414 45.100 0.086 0.000 0.781 84 G HN 0.603 nan 8.290 nan 0.000 0.528 85 H N 0.340 119.425 119.070 0.026 0.000 2.815 85 H HA 0.410 4.965 4.556 -0.000 0.000 0.350 85 H C 1.724 177.059 175.328 0.012 0.000 1.080 85 H CA 0.222 56.278 56.048 0.012 0.000 1.433 85 H CB 1.569 31.429 29.762 0.162 0.000 1.432 85 H HN 0.048 nan 8.280 nan 0.000 0.592 86 A N 3.453 126.264 122.820 -0.015 0.000 1.933 86 A HA -0.191 4.129 4.320 -0.000 0.000 0.218 86 A C 1.893 179.498 177.584 0.035 0.000 1.175 86 A CA 1.689 53.731 52.037 0.008 0.000 0.628 86 A CB -0.260 18.694 19.000 -0.078 0.000 0.814 86 A HN 0.876 nan 8.150 nan 0.000 0.444 87 D N -1.736 118.717 120.400 0.088 0.000 2.311 87 D HA -0.117 4.523 4.640 -0.000 0.000 0.212 87 D C -0.009 175.935 176.300 -0.593 0.000 0.972 87 D CA 1.148 54.923 54.000 -0.374 0.000 0.887 87 D CB -0.180 40.139 40.800 -0.801 0.000 0.915 87 D HN 0.639 nan 8.370 nan 0.000 0.497 88 Y N -0.474 119.869 120.300 0.072 0.000 2.698 88 Y HA 0.253 4.803 4.550 -0.000 0.000 0.261 88 Y C 1.508 177.419 175.900 0.018 0.000 1.104 88 Y CA -0.704 57.414 58.100 0.030 0.000 1.145 88 Y CB 0.204 38.674 38.460 0.016 0.000 1.191 88 Y HN -0.128 nan 8.280 nan 0.000 0.564 89 I N 0.756 121.374 120.570 0.079 0.000 2.394 89 I HA -0.271 3.899 4.170 -0.000 0.000 0.251 89 I C 2.195 178.279 176.117 -0.055 0.000 1.136 89 I CA 1.451 62.753 61.300 0.003 0.000 1.425 89 I CB -0.384 37.586 38.000 -0.050 0.000 1.079 89 I HN 0.377 nan 8.210 nan 0.000 0.425 90 K N 0.198 120.597 120.400 -0.002 0.000 2.365 90 K HA -0.088 4.232 4.320 -0.000 0.000 0.199 90 K C 1.410 178.052 176.600 0.069 0.000 1.045 90 K CA 0.929 57.237 56.287 0.034 0.000 0.962 90 K CB -0.174 32.444 32.500 0.197 0.000 0.759 90 K HN 0.218 nan 8.250 nan 0.000 0.469 91 N N 1.132 119.877 118.700 0.077 0.000 2.250 91 N HA -0.069 4.671 4.740 -0.000 0.000 0.181 91 N C 1.689 177.198 175.510 -0.001 0.000 1.017 91 N CA 0.933 54.017 53.050 0.057 0.000 0.866 91 N CB -0.171 38.357 38.487 0.069 0.000 0.985 91 N HN 0.222 nan 8.380 nan 0.000 0.429 92 M N 0.844 120.417 119.600 -0.045 0.000 2.159 92 M HA -0.059 4.421 4.480 -0.000 0.000 0.263 92 M C 1.615 177.828 176.300 -0.144 0.000 1.063 92 M CA 1.197 56.409 55.300 -0.147 0.000 1.110 92 M CB -0.349 32.057 32.600 -0.322 0.000 1.374 92 M HN 0.041 nan 8.290 nan 0.000 0.411 93 I N 0.134 120.633 120.570 -0.118 0.000 2.252 93 I HA -0.271 3.899 4.170 -0.000 0.000 0.245 93 I C 2.479 178.593 176.117 -0.006 0.000 1.102 93 I CA 1.862 63.109 61.300 -0.088 0.000 1.385 93 I CB -0.786 37.137 38.000 -0.129 0.000 1.064 93 I HN 0.432 nan 8.210 nan 0.000 0.414 94 T N -1.237 113.337 114.554 0.033 0.000 2.951 94 T HA -0.039 4.311 4.350 -0.000 0.000 0.268 94 T C 1.904 176.630 174.700 0.044 0.000 1.073 94 T CA 1.159 63.296 62.100 0.063 0.000 1.134 94 T CB -0.614 68.307 68.868 0.088 0.000 0.884 94 T HN 0.405 nan 8.240 nan 0.000 0.479 95 G N 0.668 109.471 108.800 0.005 0.000 2.421 95 G HA2 0.207 4.167 3.960 -0.000 0.000 0.217 95 G HA3 0.207 4.167 3.960 -0.000 0.000 0.217 95 G C 1.841 176.718 174.900 -0.039 0.000 1.143 95 G CA 0.569 45.653 45.100 -0.027 0.000 0.784 95 G HN 0.720 nan 8.290 nan 0.000 0.541 96 A N 1.000 123.791 122.820 -0.047 0.000 2.016 96 A HA 0.487 4.807 4.320 -0.000 0.000 0.217 96 A C 2.642 180.229 177.584 0.005 0.000 1.162 96 A CA 1.516 53.529 52.037 -0.040 0.000 0.662 96 A CB -0.474 18.486 19.000 -0.067 0.000 0.812 96 A HN 0.679 nan 8.150 nan 0.000 0.450 97 A N -0.539 122.295 122.820 0.024 0.000 2.186 97 A HA -0.164 4.156 4.320 -0.000 0.000 0.219 97 A C 1.770 179.388 177.584 0.056 0.000 1.159 97 A CA 1.541 53.609 52.037 0.051 0.000 0.680 97 A CB -0.390 18.651 19.000 0.069 0.000 0.787 97 A HN 0.676 nan 8.150 nan 0.000 0.467 98 Q N -1.373 118.458 119.800 0.051 0.000 2.194 98 Q HA 0.371 4.711 4.340 -0.000 0.000 0.214 98 Q C -0.255 175.780 176.000 0.059 0.000 0.838 98 Q CA -0.211 55.634 55.803 0.070 0.000 0.972 98 Q CB 0.520 29.321 28.738 0.105 0.000 1.131 98 Q HN 0.614 nan 8.270 nan 0.000 0.498 99 M N 0.675 120.298 119.600 0.038 0.000 2.264 99 M HA 0.162 4.642 4.480 -0.000 0.000 0.352 99 M C -0.005 176.331 176.300 0.059 0.000 1.173 99 M CA -0.205 55.114 55.300 0.030 0.000 1.075 99 M CB 1.222 33.823 32.600 0.002 0.000 1.621 99 M HN -0.027 nan 8.290 nan 0.000 0.457 100 D N 1.513 121.951 120.400 0.064 0.000 2.327 100 D HA 0.197 4.837 4.640 -0.000 0.000 0.205 100 D C 0.600 176.986 176.300 0.144 0.000 0.989 100 D CA 0.613 54.669 54.000 0.094 0.000 0.873 100 D CB 0.737 41.576 40.800 0.066 0.000 0.955 100 D HN 0.795 nan 8.370 nan 0.000 0.515 101 G N -0.484 108.385 108.800 0.116 0.000 2.673 101 G HA2 0.577 4.537 3.960 -0.000 0.000 0.292 101 G HA3 0.577 4.537 3.960 -0.000 0.000 0.292 101 G C -1.680 173.263 174.900 0.071 0.000 1.450 101 G CA -0.240 44.950 45.100 0.150 0.000 0.837 101 G HN 0.134 nan 8.290 nan 0.000 0.505 102 A N 0.082 122.937 122.820 0.058 0.000 2.354 102 A HA 0.863 5.183 4.320 -0.000 0.000 0.321 102 A C -0.704 176.885 177.584 0.009 0.000 1.125 102 A CA -0.708 51.325 52.037 -0.006 0.000 0.799 102 A CB 1.172 20.152 19.000 -0.033 0.000 1.293 102 A HN 0.699 nan 8.150 nan 0.000 0.452 103 I N 1.860 122.422 120.570 -0.012 0.000 2.371 103 I HA 0.207 4.377 4.170 -0.000 0.000 0.282 103 I C -0.517 175.624 176.117 0.040 0.000 1.031 103 I CA -0.406 60.911 61.300 0.028 0.000 1.180 103 I CB 1.296 39.313 38.000 0.029 0.000 1.336 103 I HN 0.585 nan 8.210 nan 0.000 0.467 104 L N 8.645 129.892 121.223 0.041 0.000 2.361 104 L HA 0.343 4.683 4.340 -0.000 0.000 0.278 104 L C -0.443 176.495 176.870 0.113 0.000 1.113 104 L CA 0.238 55.111 54.840 0.054 0.000 0.849 104 L CB 0.803 42.866 42.059 0.007 0.000 1.155 104 L HN 0.284 nan 8.230 nan 0.000 0.452 105 V N 6.482 126.482 119.914 0.142 0.000 2.370 105 V HA 0.478 4.598 4.120 -0.000 0.000 0.279 105 V C -0.193 176.028 176.094 0.212 0.000 1.029 105 V CA -0.488 61.935 62.300 0.205 0.000 0.870 105 V CB 1.435 33.387 31.823 0.213 0.000 0.984 105 V HN 0.595 nan 8.190 nan 0.000 0.451 106 V N 3.550 123.572 119.914 0.180 0.000 2.656 106 V HA 0.522 4.641 4.120 -0.000 0.000 0.307 106 V C 0.151 176.259 176.094 0.024 0.000 1.051 106 V CA -0.613 61.803 62.300 0.193 0.000 0.893 106 V CB 2.132 34.011 31.823 0.094 0.000 0.999 106 V HN 0.835 nan 8.190 nan 0.000 0.426 107 S N 3.203 118.774 115.700 -0.216 0.000 2.452 107 S HA 0.522 4.992 4.470 -0.000 0.000 0.284 107 S C 1.283 175.737 174.600 -0.243 0.000 1.171 107 S CA 0.102 58.094 58.200 -0.347 0.000 1.064 107 S CB 1.415 64.193 63.200 -0.704 0.000 0.967 107 S HN 1.155 nan 8.310 nan 0.000 0.484 108 A N 5.169 127.894 122.820 -0.159 0.000 1.940 108 A HA 0.060 4.380 4.320 -0.000 0.000 0.219 108 A C 2.350 179.868 177.584 -0.109 0.000 1.176 108 A CA 1.876 53.844 52.037 -0.116 0.000 0.631 108 A CB -1.330 17.612 19.000 -0.097 0.000 0.814 108 A HN 1.356 nan 8.150 nan 0.000 0.446 109 A N -0.516 122.228 122.820 -0.126 0.000 2.015 109 A HA -0.101 4.219 4.320 -0.000 0.000 0.219 109 A C 1.590 179.112 177.584 -0.103 0.000 1.163 109 A CA 1.943 53.919 52.037 -0.102 0.000 0.646 109 A CB -0.379 18.562 19.000 -0.098 0.000 0.806 109 A HN 0.572 nan 8.150 nan 0.000 0.448 110 D N -2.498 117.811 120.400 -0.152 0.000 2.431 110 D HA 0.388 5.028 4.640 -0.000 0.000 0.227 110 D C 1.236 177.486 176.300 -0.083 0.000 1.030 110 D CA 0.927 54.856 54.000 -0.118 0.000 0.897 110 D CB 0.193 40.901 40.800 -0.153 0.000 1.058 110 D HN 0.625 nan 8.370 nan 0.000 0.500 111 G N 1.084 109.825 108.800 -0.098 0.000 2.697 111 G HA2 -0.220 3.740 3.960 -0.000 0.000 0.240 111 G HA3 -0.220 3.740 3.960 -0.000 0.000 0.240 111 G C -2.522 172.387 174.900 0.015 0.000 1.346 111 G CA -1.038 44.037 45.100 -0.042 0.000 0.887 111 G HN 0.032 nan 8.290 nan 0.000 0.569 112 P HA 0.374 nan 4.420 nan 0.000 0.271 112 P C 0.206 177.464 177.300 -0.069 0.000 1.220 112 P CA 0.299 63.401 63.100 0.002 0.000 0.768 112 P CB 0.633 32.335 31.700 0.003 0.000 0.848 113 M N 5.105 124.595 119.600 -0.183 0.000 2.821 113 M HA 0.348 4.828 4.480 -0.000 0.000 0.294 113 M C -1.713 174.398 176.300 -0.315 0.000 1.195 113 M CA -2.516 52.534 55.300 -0.416 0.000 0.784 113 M CB 0.439 32.382 32.600 -1.095 0.000 1.755 113 M HN 0.015 nan 8.290 nan 0.000 0.477 114 P HA -0.077 nan 4.420 nan 0.000 0.220 114 P C 0.759 178.057 177.300 -0.003 0.000 1.148 114 P CA 1.334 64.404 63.100 -0.051 0.000 0.803 114 P CB 0.301 32.007 31.700 0.010 0.000 0.782 115 Q N -2.318 117.553 119.800 0.118 0.000 2.319 115 Q HA 0.074 4.414 4.340 -0.000 0.000 0.202 115 Q C 1.667 177.481 176.000 -0.311 0.000 0.896 115 Q CA 0.810 56.533 55.803 -0.133 0.000 0.942 115 Q CB -0.893 27.648 28.738 -0.328 0.000 1.083 115 Q HN 0.153 nan 8.270 nan 0.000 0.510 116 T N -0.431 114.032 114.554 -0.151 0.000 2.812 116 T HA -0.112 4.238 4.350 -0.000 0.000 0.264 116 T C 1.661 176.322 174.700 -0.064 0.000 1.042 116 T CA 1.030 63.065 62.100 -0.109 0.000 1.140 116 T CB 0.005 68.841 68.868 -0.054 0.000 0.870 116 T HN 0.247 nan 8.240 nan 0.000 0.445 117 R N 1.074 121.540 120.500 -0.057 0.000 2.066 117 R HA -0.076 4.264 4.340 -0.000 0.000 0.232 117 R C 2.420 178.630 176.300 -0.151 0.000 1.131 117 R CA 1.704 57.763 56.100 -0.067 0.000 0.955 117 R CB -0.229 30.070 30.300 -0.003 0.000 0.851 117 R HN 0.492 nan 8.270 nan 0.000 0.432 118 E N -0.487 119.664 120.200 -0.081 0.000 2.077 118 E HA -0.210 4.140 4.350 -0.000 0.000 0.193 118 E C 1.788 178.412 176.600 0.039 0.000 0.989 118 E CA 1.303 57.677 56.400 -0.043 0.000 0.800 118 E CB -0.084 29.625 29.700 0.015 0.000 0.746 118 E HN 0.585 nan 8.360 nan 0.000 0.452 119 H N -0.285 118.724 119.070 -0.102 0.000 2.387 119 H HA -0.082 4.474 4.556 -0.000 0.000 0.299 119 H C 2.268 177.536 175.328 -0.100 0.000 1.090 119 H CA 1.040 57.035 56.048 -0.089 0.000 1.332 119 H CB 0.120 29.843 29.762 -0.065 0.000 1.386 119 H HN 0.241 nan 8.280 nan 0.000 0.516 120 I N 0.560 121.130 120.570 -0.001 0.000 2.179 120 I HA -0.260 3.910 4.170 -0.000 0.000 0.242 120 I C 2.542 178.649 176.117 -0.015 0.000 1.088 120 I CA 0.724 61.994 61.300 -0.050 0.000 1.357 120 I CB -0.082 37.885 38.000 -0.055 0.000 1.051 120 I HN 0.182 nan 8.210 nan 0.000 0.409 121 L N 0.764 121.846 121.223 -0.236 0.000 2.056 121 L HA -0.155 4.185 4.340 -0.000 0.000 0.207 121 L C 2.224 179.060 176.870 -0.057 0.000 1.078 121 L CA 1.863 56.556 54.840 -0.244 0.000 0.749 121 L CB -0.511 41.274 42.059 -0.457 0.000 0.901 121 L HN 0.119 nan 8.230 nan 0.000 0.433 122 L N -0.329 120.856 121.223 -0.063 0.000 2.093 122 L HA -0.088 4.252 4.340 -0.000 0.000 0.208 122 L C 2.711 179.568 176.870 -0.022 0.000 1.085 122 L CA 0.977 55.783 54.840 -0.058 0.000 0.755 122 L CB -0.944 41.049 42.059 -0.109 0.000 0.904 122 L HN 0.407 nan 8.230 nan 0.000 0.435 123 A N 0.211 123.032 122.820 0.002 0.000 1.969 123 A HA -0.224 4.096 4.320 -0.000 0.000 0.218 123 A C 2.414 180.073 177.584 0.124 0.000 1.169 123 A CA 1.582 53.641 52.037 0.037 0.000 0.635 123 A CB -0.498 18.514 19.000 0.018 0.000 0.810 123 A HN 0.347 nan 8.150 nan 0.000 0.445 124 R N -0.752 119.868 120.500 0.199 0.000 2.073 124 R HA -0.133 4.206 4.340 -0.000 0.000 0.234 124 R C 1.926 178.262 176.300 0.060 0.000 1.134 124 R CA 1.561 57.767 56.100 0.177 0.000 0.952 124 R CB -0.227 30.157 30.300 0.141 0.000 0.850 124 R HN 0.402 nan 8.270 nan 0.000 0.433 125 Q N -0.194 119.627 119.800 0.036 0.000 2.437 125 Q HA -0.051 4.289 4.340 -0.000 0.000 0.210 125 Q C 1.293 177.313 176.000 0.034 0.000 0.972 125 Q CA 0.727 56.535 55.803 0.008 0.000 0.903 125 Q CB 0.441 29.171 28.738 -0.014 0.000 0.967 125 Q HN 0.233 nan 8.270 nan 0.000 0.486 126 V N -0.920 119.021 119.914 0.046 0.000 3.380 126 V HA 0.265 4.384 4.120 -0.000 0.000 0.307 126 V C 0.669 176.801 176.094 0.064 0.000 1.434 126 V CA 0.811 63.148 62.300 0.061 0.000 1.075 126 V CB 0.511 32.360 31.823 0.043 0.000 0.954 126 V HN 0.444 nan 8.190 nan 0.000 0.444 127 G N 0.494 109.330 108.800 0.060 0.000 2.141 127 G HA2 -0.172 3.788 3.960 -0.000 0.000 0.195 127 G HA3 -0.172 3.788 3.960 -0.000 0.000 0.195 127 G C -0.037 174.907 174.900 0.075 0.000 1.012 127 G CA 0.046 45.181 45.100 0.059 0.000 0.696 127 G HN 0.471 nan 8.290 nan 0.000 0.508 128 V N 1.599 121.575 119.914 0.103 0.000 2.385 128 V HA 0.397 4.517 4.120 -0.000 0.000 0.269 128 V C -0.205 176.004 176.094 0.192 0.000 1.043 128 V CA -0.491 61.892 62.300 0.138 0.000 0.906 128 V CB 1.515 33.415 31.823 0.127 0.000 0.995 128 V HN 0.238 nan 8.190 nan 0.000 0.467 129 P HA 0.118 nan 4.420 nan 0.000 0.232 129 P C -0.395 176.807 177.300 -0.164 0.000 1.170 129 P CA 0.516 63.596 63.100 -0.033 0.000 0.824 129 P CB 0.567 32.219 31.700 -0.080 0.000 0.896 130 Y N -0.550 119.884 120.300 0.224 0.000 2.512 130 Y HA 0.547 5.097 4.550 -0.000 0.000 0.348 130 Y C 0.305 176.301 175.900 0.160 0.000 0.990 130 Y CA -0.925 57.302 58.100 0.212 0.000 1.033 130 Y CB 2.251 40.758 38.460 0.078 0.000 1.259 130 Y HN -0.305 nan 8.280 nan 0.000 0.461 131 I N 3.196 123.960 120.570 0.323 0.000 2.534 131 I HA 0.410 4.580 4.170 -0.000 0.000 0.288 131 I C -1.336 174.878 176.117 0.162 0.000 1.077 131 I CA -0.872 60.478 61.300 0.083 0.000 1.051 131 I CB 1.929 39.751 38.000 -0.297 0.000 1.234 131 I HN 0.267 nan 8.210 nan 0.000 0.425 132 V N 6.842 126.827 119.914 0.117 0.000 2.581 132 V HA 0.466 4.586 4.120 -0.000 0.000 0.303 132 V C -0.163 175.960 176.094 0.048 0.000 1.041 132 V CA -0.662 61.675 62.300 0.061 0.000 0.907 132 V CB 2.584 34.467 31.823 0.099 0.000 0.994 132 V HN 0.374 nan 8.190 nan 0.000 0.442 133 V N 4.553 124.486 119.914 0.033 0.000 2.435 133 V HA 0.431 4.551 4.120 -0.000 0.000 0.290 133 V C -0.713 175.459 176.094 0.130 0.000 1.030 133 V CA -0.515 61.820 62.300 0.058 0.000 0.881 133 V CB 1.517 33.347 31.823 0.011 0.000 0.983 133 V HN 0.687 nan 8.190 nan 0.000 0.445 134 F N 5.472 125.424 119.950 0.004 0.000 2.347 134 F HA 0.547 5.074 4.527 -0.000 0.000 0.366 134 F C 0.236 176.044 175.800 0.013 0.000 1.107 134 F CA -0.731 57.274 58.000 0.009 0.000 1.058 134 F CB 1.231 40.238 39.000 0.012 0.000 1.236 134 F HN 0.389 nan 8.300 nan 0.000 0.456 135 M N 5.377 124.751 119.600 -0.376 0.000 2.220 135 M HA 0.092 4.572 4.480 -0.000 0.000 0.343 135 M C -0.339 175.655 176.300 -0.511 0.000 1.470 135 M CA 0.184 55.295 55.300 -0.315 0.000 1.161 135 M CB 0.143 32.605 32.600 -0.229 0.000 1.737 135 M HN 0.582 nan 8.290 nan 0.000 0.464 136 N N 2.446 121.004 118.700 -0.236 0.000 2.483 136 N HA 0.353 5.092 4.740 -0.000 0.000 0.285 136 N C -0.697 174.752 175.510 -0.102 0.000 1.210 136 N CA -0.182 52.800 53.050 -0.114 0.000 0.931 136 N CB 0.981 39.563 38.487 0.157 0.000 1.220 136 N HN 0.516 nan 8.380 nan 0.000 0.542 137 K N -0.487 119.868 120.400 -0.075 0.000 3.117 137 K HA -0.126 4.194 4.320 -0.000 0.000 0.269 137 K C 0.199 176.747 176.600 -0.087 0.000 1.098 137 K CA 0.184 56.412 56.287 -0.099 0.000 0.785 137 K CB -1.907 30.531 32.500 -0.105 0.000 1.242 137 K HN 0.233 nan 8.250 nan 0.000 0.491 138 V N 1.141 121.020 119.914 -0.059 0.000 3.041 138 V HA -0.169 3.951 4.120 -0.000 0.000 0.260 138 V C 2.206 178.339 176.094 0.065 0.000 1.105 138 V CA 2.028 64.332 62.300 0.007 0.000 1.125 138 V CB -0.175 31.677 31.823 0.049 0.000 0.730 138 V HN 0.504 nan 8.190 nan 0.000 0.479 139 D N -0.662 119.734 120.400 -0.006 0.000 2.351 139 D HA -0.193 4.447 4.640 -0.000 0.000 0.216 139 D C 1.626 177.915 176.300 -0.017 0.000 0.968 139 D CA 0.842 54.835 54.000 -0.011 0.000 0.899 139 D CB 0.000 40.646 40.800 -0.257 0.000 0.907 139 D HN 0.338 nan 8.370 nan 0.000 0.514 140 M N 0.563 120.141 119.600 -0.036 0.000 2.333 140 M HA 0.178 4.658 4.480 -0.000 0.000 0.257 140 M C -0.214 176.071 176.300 -0.025 0.000 1.078 140 M CA -0.059 55.217 55.300 -0.040 0.000 1.005 140 M CB 1.393 33.957 32.600 -0.061 0.000 1.444 140 M HN -0.202 nan 8.290 nan 0.000 0.496 141 V N 1.199 121.106 119.914 -0.011 0.000 2.447 141 V HA 0.187 4.307 4.120 -0.000 0.000 0.292 141 V C -0.328 175.768 176.094 0.003 0.000 1.021 141 V CA -0.567 61.726 62.300 -0.012 0.000 0.850 141 V CB 1.579 33.386 31.823 -0.025 0.000 1.005 141 V HN 0.256 nan 8.190 nan 0.000 0.426 142 D N 1.596 121.996 120.400 0.002 0.000 2.323 142 D HA -0.001 4.639 4.640 -0.000 0.000 0.218 142 D C 0.840 177.139 176.300 -0.002 0.000 0.973 142 D CA -0.066 53.938 54.000 0.007 0.000 0.890 142 D CB 0.080 40.884 40.800 0.006 0.000 1.011 142 D HN 0.501 nan 8.370 nan 0.000 0.499 143 D N 2.222 122.618 120.400 -0.007 0.000 2.389 143 D HA -0.028 4.612 4.640 -0.000 0.000 0.278 143 D C -1.317 174.975 176.300 -0.013 0.000 1.398 143 D CA -1.368 52.626 54.000 -0.010 0.000 1.090 143 D CB 0.748 41.541 40.800 -0.013 0.000 1.108 143 D HN 0.094 nan 8.370 nan 0.000 0.532 144 P HA -0.080 nan 4.420 nan 0.000 0.239 144 P C 0.729 178.018 177.300 -0.018 0.000 1.184 144 P CA 0.540 63.630 63.100 -0.016 0.000 0.760 144 P CB 0.467 32.157 31.700 -0.016 0.000 0.884 145 E N -0.249 119.942 120.200 -0.016 0.000 2.122 145 E HA 0.009 4.359 4.350 -0.000 0.000 0.190 145 E C 2.117 178.706 176.600 -0.018 0.000 0.977 145 E CA 0.571 56.962 56.400 -0.016 0.000 0.820 145 E CB -0.530 29.162 29.700 -0.014 0.000 0.770 145 E HN 0.190 nan 8.360 nan 0.000 0.462 146 L N 0.494 121.705 121.223 -0.020 0.000 2.046 146 L HA -0.187 4.153 4.340 -0.000 0.000 0.208 146 L C 2.247 179.100 176.870 -0.028 0.000 1.077 146 L CA 0.989 55.815 54.840 -0.023 0.000 0.747 146 L CB -0.527 41.516 42.059 -0.026 0.000 0.896 146 L HN 0.245 nan 8.230 nan 0.000 0.432 147 L N -0.535 120.671 121.223 -0.029 0.000 2.127 147 L HA -0.233 4.107 4.340 -0.000 0.000 0.211 147 L C 2.042 178.893 176.870 -0.033 0.000 1.089 147 L CA 1.081 55.900 54.840 -0.036 0.000 0.757 147 L CB -0.554 41.484 42.059 -0.035 0.000 0.899 147 L HN 0.314 nan 8.230 nan 0.000 0.434 148 D N -0.325 120.059 120.400 -0.026 0.000 2.249 148 D HA -0.075 4.565 4.640 -0.000 0.000 0.205 148 D C 2.106 178.395 176.300 -0.019 0.000 0.962 148 D CA 0.624 54.610 54.000 -0.022 0.000 0.860 148 D CB 0.269 41.058 40.800 -0.018 0.000 0.955 148 D HN 0.173 nan 8.370 nan 0.000 0.505 149 L N 0.673 121.885 121.223 -0.019 0.000 2.027 149 L HA -0.131 4.209 4.340 -0.000 0.000 0.206 149 L C 2.228 179.088 176.870 -0.017 0.000 1.074 149 L CA 1.315 56.145 54.840 -0.017 0.000 0.745 149 L CB -0.366 41.683 42.059 -0.017 0.000 0.898 149 L HN -0.180 nan 8.230 nan 0.000 0.433 150 V N -0.049 119.851 119.914 -0.024 0.000 2.307 150 V HA -0.299 3.821 4.120 -0.000 0.000 0.245 150 V C 2.560 178.641 176.094 -0.021 0.000 1.045 150 V CA 1.933 64.218 62.300 -0.025 0.000 1.024 150 V CB -0.650 31.150 31.823 -0.037 0.000 0.651 150 V HN 0.659 nan 8.190 nan 0.000 0.449 151 E N -0.388 119.797 120.200 -0.026 0.000 2.097 151 E HA -0.287 4.063 4.350 -0.000 0.000 0.196 151 E C 2.218 178.811 176.600 -0.011 0.000 1.000 151 E CA 1.790 58.176 56.400 -0.023 0.000 0.804 151 E CB -0.131 29.551 29.700 -0.029 0.000 0.740 151 E HN 0.344 nan 8.360 nan 0.000 0.454 152 M N 0.569 120.164 119.600 -0.009 0.000 2.254 152 M HA -0.063 4.417 4.480 -0.000 0.000 0.265 152 M C 1.966 178.268 176.300 0.004 0.000 1.066 152 M CA 1.338 56.637 55.300 -0.002 0.000 1.123 152 M CB -0.651 31.947 32.600 -0.004 0.000 1.388 152 M HN 0.202 nan 8.290 nan 0.000 0.425 153 E N -0.283 119.919 120.200 0.002 0.000 2.077 153 E HA -0.144 4.206 4.350 -0.000 0.000 0.193 153 E C 2.022 178.634 176.600 0.020 0.000 0.989 153 E CA 1.270 57.675 56.400 0.008 0.000 0.800 153 E CB 0.090 29.791 29.700 0.002 0.000 0.746 153 E HN 0.266 nan 8.360 nan 0.000 0.452 154 V N 1.106 121.029 119.914 0.015 0.000 2.427 154 V HA -0.223 3.897 4.120 -0.000 0.000 0.248 154 V C 2.198 178.313 176.094 0.035 0.000 1.051 154 V CA 1.545 63.859 62.300 0.024 0.000 1.048 154 V CB -0.489 31.342 31.823 0.012 0.000 0.666 154 V HN 0.195 nan 8.190 nan 0.000 0.456 155 R N 0.240 120.756 120.500 0.027 0.000 2.075 155 R HA -0.193 4.147 4.340 -0.000 0.000 0.232 155 R C 2.142 178.471 176.300 0.047 0.000 1.126 155 R CA 1.959 58.081 56.100 0.036 0.000 0.963 155 R CB -0.504 29.810 30.300 0.022 0.000 0.858 155 R HN 0.609 nan 8.270 nan 0.000 0.435 156 D N 0.584 121.006 120.400 0.036 0.000 2.097 156 D HA -0.176 4.464 4.640 -0.000 0.000 0.195 156 D C 1.813 178.144 176.300 0.053 0.000 0.989 156 D CA 0.712 54.731 54.000 0.032 0.000 0.827 156 D CB 0.057 40.868 40.800 0.020 0.000 0.966 156 D HN -0.026 nan 8.370 nan 0.000 0.456 157 L N 0.178 121.447 121.223 0.077 0.000 2.079 157 L HA -0.088 4.252 4.340 -0.000 0.000 0.210 157 L C 2.020 179.022 176.870 0.220 0.000 1.081 157 L CA 1.507 56.431 54.840 0.140 0.000 0.752 157 L CB -0.515 41.618 42.059 0.122 0.000 0.896 157 L HN 0.253 nan 8.230 nan 0.000 0.433 158 L N -1.197 120.133 121.223 0.178 0.000 2.131 158 L HA -0.123 4.217 4.340 -0.000 0.000 0.206 158 L C 2.251 179.277 176.870 0.261 0.000 1.087 158 L CA 0.642 55.637 54.840 0.259 0.000 0.767 158 L CB -0.624 41.541 42.059 0.177 0.000 0.917 158 L HN 0.275 nan 8.230 nan 0.000 0.441 159 N N 0.161 118.942 118.700 0.135 0.000 2.149 159 N HA -0.225 4.515 4.740 -0.000 0.000 0.188 159 N C 1.812 177.310 175.510 -0.021 0.000 1.019 159 N CA 1.219 54.306 53.050 0.061 0.000 0.857 159 N CB -0.217 38.287 38.487 0.027 0.000 0.997 159 N HN 0.430 nan 8.380 nan 0.000 0.426 160 Q N -1.006 118.749 119.800 -0.074 0.000 2.234 160 Q HA -0.136 4.204 4.340 -0.000 0.000 0.206 160 Q C 0.390 176.054 176.000 -0.560 0.000 0.980 160 Q CA 1.143 56.751 55.803 -0.326 0.000 0.869 160 Q CB -0.045 28.440 28.738 -0.422 0.000 0.912 160 Q HN 0.529 nan 8.270 nan 0.000 0.436 161 Y N -1.139 119.192 120.300 0.051 0.000 2.696 161 Y HA 0.185 4.734 4.550 -0.000 0.000 0.260 161 Y C -0.006 175.823 175.900 -0.119 0.000 1.165 161 Y CA -0.089 58.025 58.100 0.024 0.000 1.189 161 Y CB 0.764 39.320 38.460 0.161 0.000 1.180 161 Y HN 0.010 nan 8.280 nan 0.000 0.538 162 E N -1.367 118.778 120.200 -0.092 0.000 3.687 162 E HA -0.197 4.152 4.350 -0.000 0.000 0.319 162 E C -0.783 175.622 176.600 -0.325 0.000 0.821 162 E CA 0.187 56.459 56.400 -0.213 0.000 1.195 162 E CB -1.724 27.812 29.700 -0.273 0.000 1.605 162 E HN 0.293 nan 8.360 nan 0.000 0.419 163 F N -0.010 119.959 119.950 0.032 0.000 2.370 163 F HA 0.412 4.939 4.527 -0.000 0.000 0.324 163 F C -1.414 174.410 175.800 0.040 0.000 1.116 163 F CA -2.026 55.996 58.000 0.036 0.000 1.123 163 F CB 0.478 39.520 39.000 0.070 0.000 1.238 163 F HN -0.230 nan 8.300 nan 0.000 0.536 164 P HA 0.087 nan 4.420 nan 0.000 0.232 164 P C 1.025 178.429 177.300 0.173 0.000 1.738 164 P CA 0.274 63.485 63.100 0.185 0.000 0.948 164 P CB -0.273 31.565 31.700 0.230 0.000 1.943 165 G N 0.763 109.655 108.800 0.153 0.000 2.517 165 G HA2 -0.262 3.698 3.960 -0.000 0.000 0.222 165 G HA3 -0.262 3.698 3.960 -0.000 0.000 0.222 165 G C 1.082 176.024 174.900 0.070 0.000 1.109 165 G CA 0.679 45.847 45.100 0.114 0.000 0.746 165 G HN 0.276 nan 8.290 nan 0.000 0.576 166 D N -0.007 120.432 120.400 0.065 0.000 2.333 166 D HA 0.027 4.667 4.640 -0.000 0.000 0.208 166 D C 2.074 178.398 176.300 0.040 0.000 0.984 166 D CA 0.581 54.607 54.000 0.043 0.000 0.873 166 D CB 0.195 41.018 40.800 0.039 0.000 0.935 166 D HN 0.501 nan 8.370 nan 0.000 0.521 167 E N 0.154 120.392 120.200 0.063 0.000 2.413 167 E HA 0.080 4.430 4.350 -0.000 0.000 0.203 167 E C 0.514 177.095 176.600 -0.031 0.000 0.957 167 E CA -0.138 56.298 56.400 0.060 0.000 0.950 167 E CB 1.116 30.901 29.700 0.142 0.000 0.957 167 E HN -0.101 nan 8.360 nan 0.000 0.497 168 V N 4.123 124.011 119.914 -0.043 0.000 2.752 168 V HA -0.073 4.047 4.120 -0.000 0.000 0.306 168 V C -2.121 173.818 176.094 -0.258 0.000 1.099 168 V CA -0.462 61.709 62.300 -0.216 0.000 1.240 168 V CB -0.005 31.790 31.823 -0.047 0.000 0.887 168 V HN 0.052 nan 8.190 nan 0.000 0.499 169 P HA 0.206 nan 4.420 nan 0.000 0.271 169 P C -0.941 176.294 177.300 -0.108 0.000 1.216 169 P CA 0.034 63.008 63.100 -0.209 0.000 0.771 169 P CB 0.556 32.128 31.700 -0.213 0.000 0.864 170 V N 5.502 125.378 119.914 -0.063 0.000 2.380 170 V HA 0.287 4.407 4.120 -0.000 0.000 0.286 170 V C 0.055 176.123 176.094 -0.042 0.000 1.015 170 V CA -0.409 61.864 62.300 -0.044 0.000 0.834 170 V CB 1.036 32.831 31.823 -0.047 0.000 1.009 170 V HN 0.366 nan 8.190 nan 0.000 0.428 171 I N 4.876 125.431 120.570 -0.024 0.000 2.428 171 I HA 0.534 4.704 4.170 -0.000 0.000 0.296 171 I C 0.479 176.458 176.117 -0.231 0.000 0.985 171 I CA -0.134 61.147 61.300 -0.032 0.000 1.260 171 I CB 1.281 39.362 38.000 0.135 0.000 1.389 171 I HN 0.449 nan 8.210 nan 0.000 0.484 172 R N 3.493 123.870 120.500 -0.205 0.000 2.514 172 R HA 0.857 5.197 4.340 -0.000 0.000 0.301 172 R C -0.146 176.017 176.300 -0.228 0.000 0.962 172 R CA -0.696 55.233 56.100 -0.285 0.000 0.882 172 R CB 1.942 32.161 30.300 -0.135 0.000 1.143 172 R HN 0.898 nan 8.270 nan 0.000 0.452 173 G N -0.270 108.341 108.800 -0.314 0.000 2.489 173 G HA2 0.313 4.273 3.960 -0.000 0.000 0.305 173 G HA3 0.313 4.273 3.960 -0.000 0.000 0.305 173 G C -1.652 173.306 174.900 0.097 0.000 1.311 173 G CA -0.463 44.684 45.100 0.079 0.000 0.813 173 G HN 0.379 nan 8.290 nan 0.000 0.480 174 S N -1.030 114.791 115.700 0.202 0.000 2.605 174 S HA 0.608 5.078 4.470 -0.000 0.000 0.308 174 S C 1.013 175.624 174.600 0.018 0.000 1.113 174 S CA 0.601 58.754 58.200 -0.077 0.000 1.049 174 S CB 1.253 64.070 63.200 -0.639 0.000 1.001 174 S HN 1.683 nan 8.310 nan 0.000 0.480 175 A N 4.456 127.327 122.820 0.086 0.000 1.970 175 A HA 0.092 4.412 4.320 -0.000 0.000 0.216 175 A C 1.800 179.313 177.584 -0.119 0.000 1.170 175 A CA 0.865 52.900 52.037 -0.003 0.000 0.645 175 A CB -0.565 18.431 19.000 -0.007 0.000 0.816 175 A HN 0.799 nan 8.150 nan 0.000 0.447 176 L N -0.405 120.717 121.223 -0.168 0.000 2.141 176 L HA 0.004 4.344 4.340 -0.000 0.000 0.209 176 L C 1.988 178.702 176.870 -0.261 0.000 1.094 176 L CA 1.533 56.242 54.840 -0.219 0.000 0.763 176 L CB -0.288 41.633 42.059 -0.229 0.000 0.908 176 L HN 0.376 nan 8.230 nan 0.000 0.437 177 L N -1.465 119.540 121.223 -0.364 0.000 2.307 177 L HA 0.084 4.424 4.340 -0.000 0.000 0.211 177 L C 2.513 179.234 176.870 -0.249 0.000 1.099 177 L CA 0.717 55.286 54.840 -0.452 0.000 0.816 177 L CB -0.730 40.710 42.059 -1.030 0.000 0.952 177 L HN 0.285 nan 8.230 nan 0.000 0.455 178 A N 0.360 123.094 122.820 -0.143 0.000 1.930 178 A HA -0.206 4.114 4.320 -0.000 0.000 0.217 178 A C 2.174 179.705 177.584 -0.087 0.000 1.175 178 A CA 1.331 53.360 52.037 -0.012 0.000 0.627 178 A CB -0.503 18.509 19.000 0.021 0.000 0.815 178 A HN 0.300 nan 8.150 nan 0.000 0.443 179 L N 0.516 121.650 121.223 -0.147 0.000 2.093 179 L HA -0.151 4.189 4.340 -0.000 0.000 0.208 179 L C 2.409 179.209 176.870 -0.116 0.000 1.085 179 L CA 2.710 57.429 54.840 -0.203 0.000 0.755 179 L CB -0.601 41.342 42.059 -0.193 0.000 0.904 179 L HN 0.674 nan 8.230 nan 0.000 0.435 180 E N -0.678 119.454 120.200 -0.113 0.000 2.077 180 E HA -0.310 4.040 4.350 -0.000 0.000 0.193 180 E C 2.010 178.600 176.600 -0.018 0.000 0.989 180 E CA 1.406 57.755 56.400 -0.085 0.000 0.800 180 E CB -0.386 29.233 29.700 -0.135 0.000 0.746 180 E HN 0.558 nan 8.360 nan 0.000 0.452 181 E N 0.302 120.492 120.200 -0.016 0.000 2.110 181 E HA -0.169 4.181 4.350 -0.000 0.000 0.193 181 E C 1.871 178.485 176.600 0.023 0.000 0.988 181 E CA 1.594 58.012 56.400 0.029 0.000 0.804 181 E CB -0.129 29.616 29.700 0.074 0.000 0.745 181 E HN 0.294 nan 8.360 nan 0.000 0.458 182 M N -0.227 119.353 119.600 -0.035 0.000 2.374 182 M HA -0.053 4.427 4.480 -0.000 0.000 0.264 182 M C 1.562 177.814 176.300 -0.081 0.000 1.067 182 M CA 1.387 56.657 55.300 -0.049 0.000 1.103 182 M CB -0.962 31.565 32.600 -0.122 0.000 1.402 182 M HN 0.283 nan 8.290 nan 0.000 0.444 183 H N -0.270 118.710 119.070 -0.149 0.000 2.403 183 H HA 0.009 4.565 4.556 -0.000 0.000 0.298 183 H C 2.073 177.394 175.328 -0.011 0.000 1.059 183 H CA 1.347 57.342 56.048 -0.089 0.000 1.363 183 H CB 0.324 29.993 29.762 -0.156 0.000 1.410 183 H HN 0.255 nan 8.280 nan 0.000 0.528 184 K N 0.027 120.491 120.400 0.108 0.000 2.062 184 K HA -0.041 4.279 4.320 -0.000 0.000 0.205 184 K C 0.445 177.084 176.600 0.065 0.000 1.051 184 K CA 0.908 57.238 56.287 0.071 0.000 0.941 184 K CB 0.260 32.789 32.500 0.048 0.000 0.719 184 K HN 0.177 nan 8.250 nan 0.000 0.440 185 N N 0.106 118.844 118.700 0.064 0.000 2.576 185 N HA 0.156 4.896 4.740 -0.000 0.000 0.269 185 N C -2.603 172.951 175.510 0.073 0.000 1.058 185 N CA -1.740 51.348 53.050 0.063 0.000 0.860 185 N CB 1.664 40.186 38.487 0.059 0.000 1.249 185 N HN -0.251 nan 8.380 nan 0.000 0.525 186 P HA -0.035 nan 4.420 nan 0.000 0.228 186 P C 0.028 177.381 177.300 0.089 0.000 1.151 186 P CA 1.119 64.279 63.100 0.099 0.000 0.770 186 P CB 0.288 32.037 31.700 0.082 0.000 0.786 187 K N -1.966 118.480 120.400 0.075 0.000 2.399 187 K HA 0.153 4.473 4.320 -0.000 0.000 0.204 187 K C 0.192 176.843 176.600 0.085 0.000 1.023 187 K CA 0.085 56.416 56.287 0.072 0.000 1.127 187 K CB -0.326 32.206 32.500 0.052 0.000 0.856 187 K HN -0.055 nan 8.250 nan 0.000 0.514 188 T N 1.965 116.578 114.554 0.098 0.000 2.934 188 T HA 0.033 4.383 4.350 -0.000 0.000 0.306 188 T C 0.173 174.961 174.700 0.145 0.000 1.042 188 T CA 0.616 62.780 62.100 0.107 0.000 1.145 188 T CB 0.485 69.420 68.868 0.111 0.000 0.982 188 T HN 0.074 nan 8.240 nan 0.000 0.544 189 K N 1.367 121.838 120.400 0.118 0.000 2.331 189 K HA 0.438 4.758 4.320 -0.000 0.000 0.238 189 K C 0.225 176.870 176.600 0.075 0.000 1.058 189 K CA -1.131 55.220 56.287 0.106 0.000 0.871 189 K CB 1.230 33.747 32.500 0.030 0.000 1.292 189 K HN 0.318 nan 8.250 nan 0.000 0.470 190 R N 0.318 120.766 120.500 -0.087 0.000 2.585 190 R HA -0.027 4.313 4.340 -0.000 0.000 0.275 190 R C 0.727 176.988 176.300 -0.066 0.000 1.018 190 R CA 1.851 57.844 56.100 -0.178 0.000 1.072 190 R CB 0.215 30.233 30.300 -0.470 0.000 0.953 190 R HN 0.999 nan 8.270 nan 0.000 0.419 191 G N 2.968 111.759 108.800 -0.014 0.000 2.284 191 G HA2 -0.308 3.652 3.960 -0.000 0.000 0.230 191 G HA3 -0.308 3.652 3.960 -0.000 0.000 0.230 191 G C 0.926 175.832 174.900 0.009 0.000 1.021 191 G CA 0.369 45.463 45.100 -0.011 0.000 0.619 191 G HN 0.668 nan 8.290 nan 0.000 0.510 192 E N 0.221 120.439 120.200 0.030 0.000 2.072 192 E HA -0.031 4.319 4.350 -0.000 0.000 0.191 192 E C 1.015 177.639 176.600 0.039 0.000 0.985 192 E CA 0.972 57.394 56.400 0.035 0.000 0.801 192 E CB 0.061 29.792 29.700 0.051 0.000 0.750 192 E HN 0.493 nan 8.360 nan 0.000 0.452 193 N N -0.213 118.524 118.700 0.062 0.000 2.260 193 N HA -0.020 4.720 4.740 -0.000 0.000 0.293 193 N C 0.358 175.891 175.510 0.038 0.000 1.058 193 N CA 0.001 53.087 53.050 0.061 0.000 0.824 193 N CB 1.830 40.387 38.487 0.116 0.000 1.551 193 N HN 0.005 nan 8.380 nan 0.000 0.475 194 E N 2.176 122.328 120.200 -0.081 0.000 2.106 194 E HA -0.138 4.212 4.350 -0.000 0.000 0.192 194 E C 0.790 177.329 176.600 -0.102 0.000 0.984 194 E CA 0.965 57.253 56.400 -0.186 0.000 0.806 194 E CB -0.169 29.270 29.700 -0.435 0.000 0.750 194 E HN 0.681 nan 8.360 nan 0.000 0.458 195 W N 1.267 122.592 121.300 0.041 0.000 2.407 195 W HA -0.042 4.618 4.660 -0.000 0.000 0.305 195 W C 2.434 178.983 176.519 0.050 0.000 1.196 195 W CA 0.322 57.691 57.345 0.040 0.000 1.311 195 W CB -0.333 29.139 29.460 0.020 0.000 1.135 195 W HN -0.110 nan 8.180 nan 0.000 0.514 196 V N 0.719 120.801 119.914 0.280 0.000 2.469 196 V HA -0.307 3.813 4.120 -0.000 0.000 0.251 196 V C 1.472 177.694 176.094 0.213 0.000 1.064 196 V CA 2.085 64.494 62.300 0.182 0.000 1.066 196 V CB -0.771 31.165 31.823 0.188 0.000 0.667 196 V HN 0.099 nan 8.190 nan 0.000 0.461 197 D N -0.490 120.053 120.400 0.238 0.000 2.277 197 D HA -0.056 4.584 4.640 -0.000 0.000 0.208 197 D C 2.196 178.636 176.300 0.234 0.000 0.962 197 D CA 0.620 54.784 54.000 0.274 0.000 0.865 197 D CB -0.056 40.834 40.800 0.151 0.000 0.939 197 D HN 0.341 nan 8.370 nan 0.000 0.510 198 K N 0.236 120.754 120.400 0.196 0.000 2.305 198 K HA 0.051 4.371 4.320 -0.000 0.000 0.199 198 K C 1.759 178.489 176.600 0.216 0.000 1.047 198 K CA 0.186 56.598 56.287 0.209 0.000 0.976 198 K CB 0.458 33.105 32.500 0.246 0.000 0.765 198 K HN 0.217 nan 8.250 nan 0.000 0.474 199 I N -0.888 119.744 120.570 0.103 0.000 2.439 199 I HA -0.165 4.005 4.170 -0.000 0.000 0.251 199 I C 1.842 177.834 176.117 -0.209 0.000 1.139 199 I CA 0.942 62.167 61.300 -0.126 0.000 1.438 199 I CB -0.917 36.905 38.000 -0.296 0.000 1.085 199 I HN 0.188 nan 8.210 nan 0.000 0.427 200 W N 1.844 123.159 121.300 0.024 0.000 2.436 200 W HA -0.082 4.578 4.660 -0.000 0.000 0.284 200 W C 2.534 179.073 176.519 0.033 0.000 1.225 200 W CA 0.371 57.726 57.345 0.017 0.000 1.271 200 W CB -0.065 29.408 29.460 0.022 0.000 1.114 200 W HN 0.139 nan 8.180 nan 0.000 0.559 201 E N 0.106 120.464 120.200 0.263 0.000 2.051 201 E HA -0.265 4.085 4.350 -0.000 0.000 0.192 201 E C 2.026 178.715 176.600 0.148 0.000 0.991 201 E CA 1.405 57.915 56.400 0.183 0.000 0.799 201 E CB -0.513 29.275 29.700 0.148 0.000 0.748 201 E HN 0.153 nan 8.360 nan 0.000 0.449 202 L N 1.032 122.330 121.223 0.126 0.000 2.012 202 L HA -0.184 4.155 4.340 -0.000 0.000 0.210 202 L C 2.114 179.004 176.870 0.032 0.000 1.073 202 L CA 1.538 56.426 54.840 0.081 0.000 0.748 202 L CB -0.356 41.714 42.059 0.018 0.000 0.891 202 L HN 0.111 nan 8.230 nan 0.000 0.431 203 L N -0.794 120.426 121.223 -0.005 0.000 2.083 203 L HA -0.212 4.128 4.340 -0.000 0.000 0.209 203 L C 2.149 179.110 176.870 0.151 0.000 1.083 203 L CA 1.229 56.077 54.840 0.014 0.000 0.752 203 L CB -0.730 41.304 42.059 -0.042 0.000 0.899 203 L HN 0.263 nan 8.230 nan 0.000 0.433 204 D N 0.018 120.540 120.400 0.204 0.000 2.178 204 D HA -0.159 4.481 4.640 -0.000 0.000 0.201 204 D C 2.174 178.564 176.300 0.151 0.000 0.980 204 D CA 1.391 55.502 54.000 0.186 0.000 0.842 204 D CB -0.006 40.897 40.800 0.172 0.000 0.948 204 D HN 0.335 nan 8.370 nan 0.000 0.472 205 A N 0.578 123.476 122.820 0.131 0.000 1.897 205 A HA -0.083 4.237 4.320 -0.000 0.000 0.215 205 A C 2.119 179.802 177.584 0.164 0.000 1.181 205 A CA 0.543 52.657 52.037 0.128 0.000 0.620 205 A CB -0.335 18.718 19.000 0.088 0.000 0.821 205 A HN 0.080 nan 8.150 nan 0.000 0.443 206 I N 0.877 121.526 120.570 0.131 0.000 2.127 206 I HA -0.233 3.937 4.170 -0.000 0.000 0.241 206 I C 1.892 178.123 176.117 0.190 0.000 1.075 206 I CA 1.703 63.083 61.300 0.133 0.000 1.334 206 I CB -1.582 36.426 38.000 0.013 0.000 1.040 206 I HN 0.297 nan 8.210 nan 0.000 0.405 207 D N 0.612 121.144 120.400 0.221 0.000 2.133 207 D HA -0.194 4.446 4.640 -0.000 0.000 0.195 207 D C 2.109 178.496 176.300 0.146 0.000 0.997 207 D CA 1.341 55.483 54.000 0.237 0.000 0.840 207 D CB 0.040 40.974 40.800 0.224 0.000 0.947 207 D HN 0.400 nan 8.370 nan 0.000 0.452 208 E N -1.174 119.108 120.200 0.137 0.000 2.290 208 E HA -0.028 4.322 4.350 -0.000 0.000 0.197 208 E C 1.832 178.489 176.600 0.096 0.000 0.948 208 E CA 0.039 56.501 56.400 0.104 0.000 0.895 208 E CB -0.147 29.621 29.700 0.115 0.000 0.865 208 E HN 0.357 nan 8.360 nan 0.000 0.486 209 Y N 1.035 121.336 120.300 0.001 0.000 2.365 209 Y HA 0.177 4.727 4.550 -0.000 0.000 0.293 209 Y C 0.862 176.652 175.900 -0.183 0.000 1.119 209 Y CA 0.514 58.592 58.100 -0.037 0.000 1.203 209 Y CB 0.478 38.953 38.460 0.026 0.000 1.026 209 Y HN -0.200 nan 8.280 nan 0.000 0.549 210 I N 4.862 125.343 120.570 -0.148 0.000 2.297 210 I HA 0.229 4.398 4.170 -0.000 0.000 0.291 210 I C -2.288 173.653 176.117 -0.292 0.000 1.033 210 I CA -1.968 59.132 61.300 -0.333 0.000 1.253 210 I CB 0.912 38.895 38.000 -0.029 0.000 1.396 210 I HN 0.014 nan 8.210 nan 0.000 0.476 211 P HA 0.164 nan 4.420 nan 0.000 0.281 211 P C -0.436 176.797 177.300 -0.113 0.000 1.249 211 P CA -0.425 62.527 63.100 -0.246 0.000 0.810 211 P CB 0.858 32.393 31.700 -0.275 0.000 1.008 212 T N 3.880 118.399 114.554 -0.058 0.000 2.769 212 T HA 0.251 4.601 4.350 -0.000 0.000 0.293 212 T C -1.931 172.766 174.700 -0.005 0.000 0.931 212 T CA -0.381 61.704 62.100 -0.025 0.000 1.139 212 T CB -0.709 68.150 68.868 -0.015 0.000 0.881 212 T HN 0.351 nan 8.240 nan 0.000 0.532 213 P HA 0.219 nan 4.420 nan 0.000 0.272 213 P C -0.727 176.595 177.300 0.038 0.000 1.223 213 P CA -0.589 62.534 63.100 0.038 0.000 0.784 213 P CB 0.466 32.198 31.700 0.053 0.000 0.923 214 V N 4.138 124.077 119.914 0.041 0.000 2.405 214 V HA 0.156 4.276 4.120 -0.000 0.000 0.264 214 V C 0.818 176.936 176.094 0.040 0.000 1.048 214 V CA -0.097 62.225 62.300 0.036 0.000 0.966 214 V CB -0.589 31.255 31.823 0.034 0.000 1.015 214 V HN 0.448 nan 8.190 nan 0.000 0.477 215 R N 3.095 123.619 120.500 0.041 0.000 2.604 215 R HA 0.481 4.821 4.340 -0.000 0.000 0.287 215 R C -1.109 175.214 176.300 0.038 0.000 0.970 215 R CA -0.809 55.317 56.100 0.044 0.000 0.946 215 R CB 1.551 31.883 30.300 0.053 0.000 1.127 215 R HN 0.652 nan 8.270 nan 0.000 0.473 216 D N 1.536 121.959 120.400 0.037 0.000 2.456 216 D HA 0.079 4.719 4.640 -0.000 0.000 0.219 216 D C 1.314 177.639 176.300 0.040 0.000 1.126 216 D CA -0.429 53.592 54.000 0.034 0.000 0.890 216 D CB 1.160 41.977 40.800 0.029 0.000 1.025 216 D HN 0.344 nan 8.370 nan 0.000 0.511 217 V N -1.385 118.552 119.914 0.038 0.000 3.461 217 V HA -0.003 4.117 4.120 -0.000 0.000 0.267 217 V C 0.639 176.756 176.094 0.037 0.000 1.186 217 V CA 0.823 63.148 62.300 0.041 0.000 1.154 217 V CB 0.008 31.850 31.823 0.031 0.000 0.802 217 V HN 0.287 nan 8.190 nan 0.000 0.474 218 D N 0.156 120.575 120.400 0.032 0.000 2.379 218 D HA 0.187 4.827 4.640 -0.000 0.000 0.208 218 D C 0.747 177.065 176.300 0.028 0.000 1.065 218 D CA 0.244 54.260 54.000 0.026 0.000 0.848 218 D CB 0.631 41.444 40.800 0.020 0.000 0.949 218 D HN 0.522 nan 8.370 nan 0.000 0.509 219 K N 1.223 121.643 120.400 0.034 0.000 2.109 219 K HA 0.402 4.721 4.320 -0.000 0.000 0.243 219 K C -2.554 174.075 176.600 0.048 0.000 1.006 219 K CA -1.676 54.630 56.287 0.032 0.000 0.917 219 K CB 0.750 33.265 32.500 0.024 0.000 1.081 219 K HN -0.209 nan 8.250 nan 0.000 0.468 220 P HA 0.001 nan 4.420 nan 0.000 0.275 220 P C -0.535 176.824 177.300 0.099 0.000 1.227 220 P CA -0.299 62.843 63.100 0.070 0.000 0.781 220 P CB 0.194 31.920 31.700 0.044 0.000 0.906 221 F N 4.360 124.302 119.950 -0.015 0.000 2.548 221 F HA 0.042 4.569 4.527 -0.000 0.000 0.403 221 F C -0.357 175.433 175.800 -0.017 0.000 1.004 221 F CA 0.390 58.379 58.000 -0.017 0.000 1.177 221 F CB -0.278 38.708 39.000 -0.023 0.000 0.974 221 F HN 0.082 nan 8.300 nan 0.000 0.541 222 L N 9.301 130.203 121.223 -0.535 0.000 2.406 222 L HA 0.529 4.869 4.340 -0.000 0.000 0.272 222 L C -1.347 175.114 176.870 -0.683 0.000 0.980 222 L CA -0.818 53.689 54.840 -0.555 0.000 0.831 222 L CB 1.669 43.584 42.059 -0.240 0.000 1.253 222 L HN 0.732 nan 8.230 nan 0.000 0.406 223 M N 7.603 126.772 119.600 -0.719 0.000 2.067 223 M HA 0.588 5.068 4.480 -0.000 0.000 0.286 223 M C -2.703 173.474 176.300 -0.206 0.000 0.922 223 M CA -1.456 53.596 55.300 -0.414 0.000 0.937 223 M CB 2.142 34.513 32.600 -0.382 0.000 1.550 223 M HN 0.357 nan 8.290 nan 0.000 0.433 224 P HA 0.105 nan 4.420 nan 0.000 0.271 224 P C -0.871 176.416 177.300 -0.023 0.000 1.226 224 P CA -0.247 62.822 63.100 -0.052 0.000 0.765 224 P CB 0.795 32.487 31.700 -0.012 0.000 0.835 225 V N 4.229 124.135 119.914 -0.014 0.000 2.455 225 V HA 0.032 4.152 4.120 -0.000 0.000 0.273 225 V C 1.578 177.690 176.094 0.029 0.000 1.045 225 V CA 0.445 62.745 62.300 0.000 0.000 0.976 225 V CB 0.787 32.605 31.823 -0.008 0.000 0.993 225 V HN 0.688 nan 8.190 nan 0.000 0.475 226 E N 3.126 123.352 120.200 0.044 0.000 2.201 226 E HA 0.041 4.391 4.350 -0.000 0.000 0.193 226 E C -0.049 176.602 176.600 0.085 0.000 0.957 226 E CA 0.426 56.871 56.400 0.075 0.000 0.858 226 E CB 0.654 30.416 29.700 0.103 0.000 0.816 226 E HN 0.754 nan 8.360 nan 0.000 0.475 227 D N -0.397 120.051 120.400 0.080 0.000 2.655 227 D HA 0.236 4.876 4.640 -0.000 0.000 0.229 227 D C -1.510 174.834 176.300 0.072 0.000 1.229 227 D CA -0.474 53.594 54.000 0.114 0.000 0.807 227 D CB 2.438 43.352 40.800 0.190 0.000 1.514 227 D HN -0.017 nan 8.370 nan 0.000 0.444 228 V N 0.310 120.265 119.914 0.069 0.000 2.656 228 V HA 0.957 5.077 4.120 -0.000 0.000 0.307 228 V C -1.093 175.022 176.094 0.034 0.000 1.051 228 V CA -0.630 61.633 62.300 -0.061 0.000 0.893 228 V CB 1.183 32.965 31.823 -0.068 0.000 0.999 228 V HN 0.461 nan 8.190 nan 0.000 0.426 229 F N 1.025 120.969 119.950 -0.010 0.000 2.692 229 F HA 0.942 5.469 4.527 -0.000 0.000 0.320 229 F C -0.302 175.492 175.800 -0.009 0.000 1.123 229 F CA -0.930 57.066 58.000 -0.008 0.000 0.961 229 F CB 1.244 40.239 39.000 -0.009 0.000 1.383 229 F HN 0.454 nan 8.300 nan 0.000 0.483 230 T N 2.221 116.856 114.554 0.134 0.000 2.758 230 T HA 0.582 4.932 4.350 -0.000 0.000 0.285 230 T C -0.178 174.621 174.700 0.165 0.000 0.981 230 T CA -0.310 61.822 62.100 0.053 0.000 0.965 230 T CB 0.806 69.701 68.868 0.045 0.000 0.927 230 T HN 0.521 nan 8.240 nan 0.000 0.448 231 I N 3.405 124.043 120.570 0.114 0.000 2.396 231 I HA 0.105 4.275 4.170 -0.000 0.000 0.289 231 I C 1.653 177.809 176.117 0.064 0.000 1.056 231 I CA -0.484 60.894 61.300 0.130 0.000 1.365 231 I CB 0.948 39.019 38.000 0.118 0.000 1.407 231 I HN 0.737 nan 8.210 nan 0.000 0.509 232 T N 3.013 117.603 114.554 0.060 0.000 2.929 232 T HA -0.095 4.254 4.350 -0.000 0.000 0.271 232 T C 1.778 176.492 174.700 0.024 0.000 1.085 232 T CA 1.182 63.305 62.100 0.038 0.000 1.125 232 T CB -0.108 68.780 68.868 0.034 0.000 0.874 232 T HN 0.871 nan 8.240 nan 0.000 0.494 233 G N 0.889 109.703 108.800 0.023 0.000 2.510 233 G HA2 0.027 3.987 3.960 -0.000 0.000 0.212 233 G HA3 0.027 3.987 3.960 -0.000 0.000 0.212 233 G C 1.790 176.695 174.900 0.009 0.000 1.151 233 G CA -0.271 44.837 45.100 0.014 0.000 0.817 233 G HN 0.354 nan 8.290 nan 0.000 0.534 234 R N -0.161 120.346 120.500 0.011 0.000 2.057 234 R HA 0.361 4.701 4.340 -0.000 0.000 0.224 234 R C 1.394 177.687 176.300 -0.013 0.000 1.136 234 R CA 0.959 57.059 56.100 -0.000 0.000 0.968 234 R CB -0.008 30.294 30.300 0.004 0.000 0.863 234 R HN 0.430 nan 8.270 nan 0.000 0.433 235 G N -0.645 108.145 108.800 -0.016 0.000 2.288 235 G HA2 -0.115 3.845 3.960 -0.000 0.000 0.227 235 G HA3 -0.115 3.845 3.960 -0.000 0.000 0.227 235 G C -1.167 173.693 174.900 -0.066 0.000 1.339 235 G CA -0.774 44.305 45.100 -0.035 0.000 1.057 235 G HN 0.069 nan 8.290 nan 0.000 0.470 236 T N 0.787 115.284 114.554 -0.094 0.000 2.767 236 T HA 0.586 4.936 4.350 -0.000 0.000 0.288 236 T C -0.177 174.386 174.700 -0.229 0.000 0.963 236 T CA -0.180 61.829 62.100 -0.152 0.000 1.019 236 T CB 1.458 70.259 68.868 -0.111 0.000 0.923 236 T HN 0.829 nan 8.240 nan 0.000 0.468 237 V N 2.765 122.422 119.914 -0.429 0.000 2.448 237 V HA 0.735 4.855 4.120 -0.000 0.000 0.295 237 V C 0.161 175.946 176.094 -0.514 0.000 1.025 237 V CA -1.107 60.886 62.300 -0.513 0.000 0.859 237 V CB 1.393 32.729 31.823 -0.812 0.000 0.988 237 V HN 1.038 nan 8.190 nan 0.000 0.431 238 A N 3.597 126.255 122.820 -0.271 0.000 2.276 238 A HA 0.802 5.122 4.320 -0.000 0.000 0.316 238 A C 0.342 177.857 177.584 -0.114 0.000 1.229 238 A CA -0.376 51.560 52.037 -0.169 0.000 0.851 238 A CB 0.765 19.712 19.000 -0.088 0.000 1.165 238 A HN 0.936 nan 8.150 nan 0.000 0.513 239 T N -0.073 114.444 114.554 -0.062 0.000 2.925 239 T HA 0.886 5.235 4.350 -0.000 0.000 0.285 239 T C 0.198 174.892 174.700 -0.011 0.000 1.021 239 T CA -0.078 62.006 62.100 -0.026 0.000 1.042 239 T CB 1.854 70.734 68.868 0.021 0.000 1.037 239 T HN 1.906 nan 8.240 nan 0.000 0.481 240 G N 0.835 109.625 108.800 -0.017 0.000 2.340 240 G HA2 0.526 4.486 3.960 -0.000 0.000 0.299 240 G HA3 0.526 4.486 3.960 -0.000 0.000 0.299 240 G C -1.678 173.235 174.900 0.021 0.000 1.291 240 G CA -1.137 43.971 45.100 0.014 0.000 0.841 240 G HN 0.941 nan 8.290 nan 0.000 0.500 241 R N -0.352 120.174 120.500 0.042 0.000 2.393 241 R HA 0.699 5.039 4.340 -0.000 0.000 0.310 241 R C -0.432 175.886 176.300 0.030 0.000 0.968 241 R CA -0.728 55.405 56.100 0.055 0.000 0.867 241 R CB 1.072 31.427 30.300 0.092 0.000 1.124 241 R HN 0.407 nan 8.270 nan 0.000 0.450 242 I N 4.178 124.776 120.570 0.045 0.000 2.421 242 I HA 0.022 4.192 4.170 -0.000 0.000 0.291 242 I C 0.905 177.037 176.117 0.024 0.000 1.089 242 I CA -0.001 61.322 61.300 0.039 0.000 1.354 242 I CB 1.137 39.220 38.000 0.137 0.000 1.413 242 I HN 0.861 nan 8.210 nan 0.000 0.513 243 E N 5.883 126.065 120.200 -0.031 0.000 2.047 243 E HA -0.080 4.270 4.350 -0.000 0.000 0.191 243 E C 0.607 177.209 176.600 0.004 0.000 0.987 243 E CA 1.190 57.581 56.400 -0.014 0.000 0.799 243 E CB 0.334 30.005 29.700 -0.047 0.000 0.752 243 E HN 0.576 nan 8.360 nan 0.000 0.449 244 R N -1.443 119.051 120.500 -0.009 0.000 2.634 244 R HA 0.456 4.796 4.340 -0.000 0.000 0.263 244 R C -0.186 176.163 176.300 0.082 0.000 1.060 244 R CA 0.205 56.323 56.100 0.030 0.000 0.898 244 R CB 0.415 30.722 30.300 0.011 0.000 1.253 244 R HN 0.300 nan 8.270 nan 0.000 0.461 245 G N 2.270 111.138 108.800 0.112 0.000 2.512 245 G HA2 -0.110 3.850 3.960 -0.000 0.000 0.210 245 G HA3 -0.110 3.850 3.960 -0.000 0.000 0.210 245 G C -1.592 173.414 174.900 0.178 0.000 1.295 245 G CA -0.212 44.989 45.100 0.168 0.000 0.934 245 G HN 0.725 nan 8.290 nan 0.000 0.554 246 K N -0.942 119.549 120.400 0.152 0.000 2.527 246 K HA 0.658 4.978 4.320 -0.000 0.000 0.260 246 K C -0.741 175.677 176.600 -0.304 0.000 0.937 246 K CA -0.755 55.521 56.287 -0.018 0.000 0.826 246 K CB 2.950 35.425 32.500 -0.042 0.000 1.359 246 K HN 0.964 nan 8.250 nan 0.000 0.434 247 V N -0.100 119.568 119.914 -0.410 0.000 2.680 247 V HA 0.570 4.690 4.120 -0.000 0.000 0.309 247 V C -0.697 175.225 176.094 -0.287 0.000 1.052 247 V CA -1.081 60.885 62.300 -0.556 0.000 0.908 247 V CB 1.574 32.966 31.823 -0.717 0.000 1.001 247 V HN 0.652 nan 8.190 nan 0.000 0.431 248 K N 1.791 122.049 120.400 -0.237 0.000 2.328 248 K HA 0.703 5.023 4.320 -0.000 0.000 0.246 248 K C -1.023 175.493 176.600 -0.140 0.000 0.955 248 K CA -1.019 55.177 56.287 -0.153 0.000 0.817 248 K CB 2.708 35.140 32.500 -0.113 0.000 1.208 248 K HN 0.490 nan 8.250 nan 0.000 0.432 249 V N 1.673 121.524 119.914 -0.104 0.000 2.694 249 V HA 0.071 4.191 4.120 -0.000 0.000 0.306 249 V C 1.375 177.423 176.094 -0.076 0.000 1.054 249 V CA 1.810 64.059 62.300 -0.085 0.000 1.161 249 V CB 0.287 32.072 31.823 -0.063 0.000 0.916 249 V HN 1.179 nan 8.190 nan 0.000 0.490 250 G N 3.530 112.287 108.800 -0.071 0.000 2.232 250 G HA2 -0.181 3.779 3.960 -0.000 0.000 0.226 250 G HA3 -0.181 3.779 3.960 -0.000 0.000 0.226 250 G C -0.025 174.836 174.900 -0.066 0.000 0.996 250 G CA 0.022 45.086 45.100 -0.060 0.000 0.626 250 G HN 0.665 nan 8.290 nan 0.000 0.509 251 D N 1.753 122.099 120.400 -0.090 0.000 2.362 251 D HA 0.474 5.113 4.640 -0.000 0.000 0.242 251 D C 0.820 177.075 176.300 -0.074 0.000 1.132 251 D CA 0.273 54.215 54.000 -0.096 0.000 0.907 251 D CB 0.612 41.317 40.800 -0.159 0.000 1.195 251 D HN 0.584 nan 8.370 nan 0.000 0.429 252 E N -0.226 119.943 120.200 -0.051 0.000 2.250 252 E HA 0.563 4.913 4.350 -0.000 0.000 0.269 252 E C -0.544 176.050 176.600 -0.009 0.000 1.018 252 E CA -1.013 55.369 56.400 -0.029 0.000 0.873 252 E CB 1.799 31.488 29.700 -0.018 0.000 1.134 252 E HN 0.224 nan 8.360 nan 0.000 0.403 253 V N -1.879 118.044 119.914 0.016 0.000 3.012 253 V HA 0.437 4.557 4.120 -0.000 0.000 0.307 253 V C -0.752 175.368 176.094 0.043 0.000 1.166 253 V CA -1.132 61.210 62.300 0.069 0.000 0.974 253 V CB 1.900 33.802 31.823 0.133 0.000 1.040 253 V HN 0.601 nan 8.190 nan 0.000 0.428 254 E N 2.500 122.725 120.200 0.042 0.000 2.242 254 E HA 0.614 4.964 4.350 -0.000 0.000 0.275 254 E C -1.130 175.472 176.600 0.003 0.000 1.002 254 E CA -0.720 55.686 56.400 0.010 0.000 0.841 254 E CB 2.746 32.443 29.700 -0.005 0.000 1.109 254 E HN 0.652 nan 8.360 nan 0.000 0.394 255 I N 2.876 123.440 120.570 -0.011 0.000 2.328 255 I HA 0.075 4.245 4.170 -0.000 0.000 0.287 255 I C 0.708 176.805 176.117 -0.033 0.000 1.012 255 I CA -0.210 61.078 61.300 -0.020 0.000 1.195 255 I CB 1.302 39.291 38.000 -0.019 0.000 1.350 255 I HN 0.378 nan 8.210 nan 0.000 0.464 256 V N 5.257 125.144 119.914 -0.045 0.000 2.690 256 V HA 0.217 4.337 4.120 -0.000 0.000 0.240 256 V C 1.243 177.297 176.094 -0.067 0.000 1.078 256 V CA 0.751 63.014 62.300 -0.060 0.000 1.102 256 V CB 0.353 32.130 31.823 -0.076 0.000 0.800 256 V HN 0.805 nan 8.190 nan 0.000 0.479 257 G N -1.505 107.258 108.800 -0.063 0.000 2.535 257 G HA2 0.487 4.447 3.960 -0.000 0.000 0.303 257 G HA3 0.487 4.447 3.960 -0.000 0.000 0.303 257 G C 0.262 175.136 174.900 -0.044 0.000 1.237 257 G CA -0.292 44.770 45.100 -0.063 0.000 0.986 257 G HN 0.287 nan 8.290 nan 0.000 0.494 258 L N -2.255 118.944 121.223 -0.041 0.000 4.884 258 L HA -0.211 4.129 4.340 -0.000 0.000 0.430 258 L C 0.814 177.670 176.870 -0.024 0.000 1.087 258 L CA 0.669 55.493 54.840 -0.026 0.000 1.033 258 L CB -1.759 40.290 42.059 -0.016 0.000 2.030 258 L HN 0.941 nan 8.230 nan 0.000 0.762 259 A N -2.190 120.612 122.820 -0.029 0.000 2.527 259 A HA 0.796 5.116 4.320 -0.000 0.000 0.293 259 A C -1.799 175.768 177.584 -0.028 0.000 1.117 259 A CA -0.697 51.325 52.037 -0.025 0.000 0.723 259 A CB 0.988 19.974 19.000 -0.023 0.000 1.313 259 A HN -0.104 nan 8.150 nan 0.000 0.411 260 P HA -0.140 nan 4.420 nan 0.000 0.206 260 P C 0.124 177.407 177.300 -0.028 0.000 1.142 260 P CA 1.261 64.347 63.100 -0.024 0.000 0.946 260 P CB 0.084 31.773 31.700 -0.019 0.000 0.777 261 E N -1.298 118.887 120.200 -0.025 0.000 2.250 261 E HA 0.316 4.666 4.350 -0.000 0.000 0.269 261 E C 0.196 176.778 176.600 -0.030 0.000 1.018 261 E CA -0.548 55.836 56.400 -0.027 0.000 0.873 261 E CB 0.963 30.650 29.700 -0.022 0.000 1.134 261 E HN 0.183 nan 8.360 nan 0.000 0.403 262 T N -0.097 114.437 114.554 -0.033 0.000 2.788 262 T HA 0.464 4.814 4.350 -0.000 0.000 0.280 262 T C 0.107 174.792 174.700 -0.025 0.000 0.984 262 T CA -0.665 61.415 62.100 -0.033 0.000 0.972 262 T CB 0.867 69.712 68.868 -0.039 0.000 1.039 262 T HN 0.341 nan 8.240 nan 0.000 0.530 263 R N 0.432 120.919 120.500 -0.022 0.000 2.673 263 R HA 0.485 4.825 4.340 -0.000 0.000 0.281 263 R C -0.647 175.645 176.300 -0.014 0.000 0.991 263 R CA -0.952 55.137 56.100 -0.018 0.000 0.896 263 R CB 2.275 32.564 30.300 -0.018 0.000 1.201 263 R HN 0.649 nan 8.270 nan 0.000 0.457 264 K N 0.772 121.165 120.400 -0.012 0.000 2.166 264 K HA 0.614 4.934 4.320 -0.000 0.000 0.245 264 K C -0.283 176.310 176.600 -0.011 0.000 0.967 264 K CA -0.716 55.566 56.287 -0.009 0.000 0.863 264 K CB 2.231 34.725 32.500 -0.009 0.000 1.107 264 K HN 0.479 nan 8.250 nan 0.000 0.436 265 T N -0.582 113.965 114.554 -0.011 0.000 2.658 265 T HA 0.300 4.650 4.350 -0.000 0.000 0.305 265 T C -1.804 172.884 174.700 -0.020 0.000 1.551 265 T CA -0.594 61.496 62.100 -0.017 0.000 0.985 265 T CB 1.332 70.188 68.868 -0.019 0.000 1.731 265 T HN 0.190 nan 8.240 nan 0.000 0.486 266 V N 2.116 122.013 119.914 -0.028 0.000 2.513 266 V HA 0.580 4.700 4.120 -0.000 0.000 0.299 266 V C 0.183 176.251 176.094 -0.044 0.000 1.035 266 V CA -0.666 61.612 62.300 -0.036 0.000 0.889 266 V CB 1.757 33.559 31.823 -0.035 0.000 0.988 266 V HN 0.772 nan 8.190 nan 0.000 0.440 267 V N 4.027 123.906 119.914 -0.059 0.000 2.715 267 V HA 0.222 4.342 4.120 -0.000 0.000 0.299 267 V C 1.044 177.099 176.094 -0.065 0.000 1.054 267 V CA 0.507 62.764 62.300 -0.072 0.000 1.077 267 V CB 1.183 32.939 31.823 -0.111 0.000 0.972 267 V HN 1.069 nan 8.190 nan 0.000 0.484 268 T N 1.788 116.306 114.554 -0.061 0.000 3.080 268 T HA 0.407 4.757 4.350 -0.000 0.000 0.280 268 T C 0.206 174.877 174.700 -0.049 0.000 0.926 268 T CA 0.586 62.656 62.100 -0.050 0.000 0.883 268 T CB 0.560 69.402 68.868 -0.044 0.000 1.194 268 T HN 1.030 nan 8.240 nan 0.000 0.541 269 G N 0.489 109.254 108.800 -0.058 0.000 2.655 269 G HA2 0.516 4.476 3.960 -0.000 0.000 0.296 269 G HA3 0.516 4.476 3.960 -0.000 0.000 0.296 269 G C -2.047 172.814 174.900 -0.065 0.000 1.485 269 G CA -0.407 44.661 45.100 -0.053 0.000 0.869 269 G HN 0.104 nan 8.290 nan 0.000 0.540 270 V N 0.799 120.672 119.914 -0.067 0.000 2.540 270 V HA 0.692 4.812 4.120 -0.000 0.000 0.302 270 V C -0.350 175.700 176.094 -0.073 0.000 1.035 270 V CA -0.734 61.517 62.300 -0.082 0.000 0.873 270 V CB 1.749 33.509 31.823 -0.106 0.000 0.992 270 V HN 0.793 nan 8.190 nan 0.000 0.428 271 E N 3.692 123.846 120.200 -0.077 0.000 2.275 271 E HA 0.526 4.876 4.350 -0.000 0.000 0.270 271 E C -1.127 175.399 176.600 -0.125 0.000 0.882 271 E CA -0.670 55.692 56.400 -0.064 0.000 0.758 271 E CB 2.863 32.557 29.700 -0.011 0.000 1.195 271 E HN 0.664 nan 8.360 nan 0.000 0.419 272 M N 3.565 123.065 119.600 -0.167 0.000 2.114 272 M HA 0.259 4.739 4.480 -0.000 0.000 0.332 272 M C -0.503 175.807 176.300 0.017 0.000 1.014 272 M CA 0.255 55.406 55.300 -0.249 0.000 0.956 272 M CB 0.214 32.451 32.600 -0.605 0.000 1.551 272 M HN 0.762 nan 8.290 nan 0.000 0.427 273 H N 1.152 120.259 119.070 0.062 0.000 1.452 273 H HA -0.303 4.253 4.556 -0.000 0.000 0.090 273 H C 0.736 176.125 175.328 0.102 0.000 0.973 273 H CA 2.192 58.309 56.048 0.114 0.000 1.901 273 H CB -0.625 29.259 29.762 0.202 0.000 2.257 273 H HN 0.728 nan 8.280 nan 0.000 0.961 274 R N 1.477 122.138 120.500 0.268 0.000 2.189 274 R HA 0.053 4.393 4.340 -0.000 0.000 0.218 274 R C 0.098 176.482 176.300 0.139 0.000 1.074 274 R CA 1.006 57.200 56.100 0.156 0.000 0.991 274 R CB 0.043 30.416 30.300 0.122 0.000 0.883 274 R HN 0.251 nan 8.270 nan 0.000 0.457 275 K N -0.068 120.454 120.400 0.202 0.000 2.095 275 K HA 0.210 4.530 4.320 -0.000 0.000 0.252 275 K C -0.326 176.360 176.600 0.144 0.000 0.977 275 K CA -0.351 56.054 56.287 0.196 0.000 0.900 275 K CB 1.553 34.239 32.500 0.311 0.000 1.060 275 K HN -0.224 nan 8.250 nan 0.000 0.449 276 T N 1.922 116.543 114.554 0.111 0.000 2.889 276 T HA 0.384 4.734 4.350 -0.000 0.000 0.291 276 T C -0.218 174.518 174.700 0.059 0.000 0.995 276 T CA -0.496 61.637 62.100 0.056 0.000 1.092 276 T CB 0.266 69.157 68.868 0.038 0.000 0.954 276 T HN 0.238 nan 8.240 nan 0.000 0.506 277 L N 2.372 123.588 121.223 -0.012 0.000 2.323 277 L HA 0.451 4.790 4.340 -0.000 0.000 0.265 277 L C 1.069 177.914 176.870 -0.042 0.000 1.012 277 L CA -0.901 53.917 54.840 -0.036 0.000 0.820 277 L CB 1.777 43.760 42.059 -0.127 0.000 1.334 277 L HN 0.408 nan 8.230 nan 0.000 0.427 278 Q N 0.375 120.152 119.800 -0.038 0.000 2.384 278 Q HA 0.216 4.556 4.340 -0.000 0.000 0.207 278 Q C -0.354 175.604 176.000 -0.069 0.000 0.904 278 Q CA 0.463 56.238 55.803 -0.046 0.000 0.933 278 Q CB 1.060 29.779 28.738 -0.031 0.000 1.077 278 Q HN 0.559 nan 8.270 nan 0.000 0.522 279 E N -0.907 119.245 120.200 -0.080 0.000 2.321 279 E HA 0.539 4.889 4.350 -0.000 0.000 0.278 279 E C -1.236 175.295 176.600 -0.115 0.000 0.902 279 E CA -0.461 55.881 56.400 -0.097 0.000 0.758 279 E CB 1.737 31.394 29.700 -0.072 0.000 1.213 279 E HN 0.128 nan 8.360 nan 0.000 0.426 280 G N 3.127 111.849 108.800 -0.128 0.000 2.461 280 G HA2 0.639 4.599 3.960 -0.000 0.000 0.323 280 G HA3 0.639 4.599 3.960 -0.000 0.000 0.323 280 G C -1.151 173.713 174.900 -0.060 0.000 1.229 280 G CA -0.374 44.657 45.100 -0.114 0.000 0.941 280 G HN 0.372 nan 8.290 nan 0.000 0.477 281 I N 1.160 121.705 120.570 -0.042 0.000 2.646 281 I HA 0.574 4.744 4.170 -0.000 0.000 0.299 281 I C 0.794 176.935 176.117 0.040 0.000 1.036 281 I CA -0.581 60.720 61.300 0.002 0.000 1.074 281 I CB 2.144 40.135 38.000 -0.014 0.000 1.258 281 I HN 0.681 nan 8.210 nan 0.000 0.430 282 A N 4.106 126.967 122.820 0.068 0.000 2.591 282 A HA 0.392 4.712 4.320 -0.000 0.000 0.244 282 A C 1.220 178.853 177.584 0.082 0.000 1.031 282 A CA 1.144 53.227 52.037 0.077 0.000 0.767 282 A CB -0.932 18.109 19.000 0.067 0.000 0.942 282 A HN 1.519 nan 8.150 nan 0.000 0.514 283 G N 2.223 111.081 108.800 0.097 0.000 2.238 283 G HA2 -0.163 3.797 3.960 -0.000 0.000 0.217 283 G HA3 -0.163 3.797 3.960 -0.000 0.000 0.217 283 G C -0.063 174.969 174.900 0.220 0.000 0.996 283 G CA 0.191 45.386 45.100 0.159 0.000 0.632 283 G HN 0.792 nan 8.290 nan 0.000 0.503 284 D N 0.532 120.970 120.400 0.063 0.000 2.341 284 D HA 0.400 5.040 4.640 -0.000 0.000 0.245 284 D C 0.146 176.431 176.300 -0.026 0.000 1.106 284 D CA 0.030 53.961 54.000 -0.115 0.000 0.905 284 D CB 0.859 41.537 40.800 -0.202 0.000 1.202 284 D HN 0.320 nan 8.370 nan 0.000 0.426 285 N N 0.647 119.307 118.700 -0.066 0.000 2.501 285 N HA 0.391 5.131 4.740 -0.000 0.000 0.245 285 N C -1.068 174.341 175.510 -0.167 0.000 0.974 285 N CA -0.564 52.467 53.050 -0.032 0.000 0.941 285 N CB 0.761 39.292 38.487 0.073 0.000 1.122 285 N HN 0.157 nan 8.380 nan 0.000 0.507 286 V N 0.384 120.221 119.914 -0.129 0.000 2.914 286 V HA 0.874 4.993 4.120 -0.000 0.000 0.314 286 V C 0.486 176.517 176.094 -0.104 0.000 1.084 286 V CA -0.964 61.250 62.300 -0.143 0.000 0.963 286 V CB 1.501 33.257 31.823 -0.111 0.000 1.025 286 V HN 0.467 nan 8.190 nan 0.000 0.432 287 G N 2.228 110.974 108.800 -0.091 0.000 2.356 287 G HA2 0.616 4.575 3.960 -0.000 0.000 0.298 287 G HA3 0.616 4.575 3.960 -0.000 0.000 0.298 287 G C -0.937 173.921 174.900 -0.070 0.000 1.145 287 G CA -0.650 44.415 45.100 -0.058 0.000 0.850 287 G HN 0.780 nan 8.290 nan 0.000 0.487 288 L N 3.818 124.990 121.223 -0.085 0.000 2.388 288 L HA 0.257 4.597 4.340 -0.000 0.000 0.267 288 L C -0.536 176.277 176.870 -0.096 0.000 0.995 288 L CA -0.785 54.013 54.840 -0.071 0.000 0.864 288 L CB 1.471 43.514 42.059 -0.028 0.000 1.216 288 L HN 0.289 nan 8.230 nan 0.000 0.430 289 L N 4.842 126.012 121.223 -0.088 0.000 2.477 289 L HA 0.213 4.553 4.340 -0.000 0.000 0.272 289 L C -0.174 176.650 176.870 -0.076 0.000 1.157 289 L CA 0.519 55.305 54.840 -0.090 0.000 0.889 289 L CB 0.970 42.989 42.059 -0.066 0.000 1.158 289 L HN 0.494 nan 8.230 nan 0.000 0.473 290 L N 5.062 126.237 121.223 -0.081 0.000 2.313 290 L HA 0.441 4.781 4.340 -0.000 0.000 0.283 290 L C 0.285 177.124 176.870 -0.052 0.000 1.013 290 L CA -0.779 54.024 54.840 -0.061 0.000 0.816 290 L CB 1.972 43.994 42.059 -0.061 0.000 1.236 290 L HN 0.547 nan 8.230 nan 0.000 0.419 291 R N 2.265 122.740 120.500 -0.042 0.000 2.442 291 R HA 0.360 4.700 4.340 -0.000 0.000 0.291 291 R C 0.772 177.054 176.300 -0.031 0.000 1.069 291 R CA 0.741 56.819 56.100 -0.035 0.000 1.022 291 R CB 0.712 30.994 30.300 -0.031 0.000 0.976 291 R HN 0.808 nan 8.270 nan 0.000 0.443 292 G N 2.063 110.846 108.800 -0.028 0.000 2.338 292 G HA2 -0.214 3.746 3.960 -0.000 0.000 0.296 292 G HA3 -0.214 3.746 3.960 -0.000 0.000 0.296 292 G C -0.684 174.202 174.900 -0.024 0.000 1.040 292 G CA 0.343 45.429 45.100 -0.023 0.000 1.004 292 G HN 0.573 nan 8.290 nan 0.000 0.509 293 V N 0.183 120.080 119.914 -0.029 0.000 2.737 293 V HA 0.659 4.779 4.120 -0.000 0.000 0.298 293 V C 0.489 176.563 176.094 -0.034 0.000 1.163 293 V CA -0.152 62.130 62.300 -0.030 0.000 0.925 293 V CB 1.978 33.781 31.823 -0.033 0.000 1.037 293 V HN 1.306 nan 8.190 nan 0.000 0.433 294 S N 5.431 121.115 115.700 -0.027 0.000 2.669 294 S HA 0.420 4.890 4.470 -0.000 0.000 0.270 294 S C 0.983 175.564 174.600 -0.030 0.000 1.225 294 S CA -0.009 58.175 58.200 -0.026 0.000 0.991 294 S CB 1.035 64.226 63.200 -0.016 0.000 0.987 294 S HN 0.919 nan 8.310 nan 0.000 0.552 295 R N -0.182 120.302 120.500 -0.027 0.000 2.323 295 R HA 0.200 4.540 4.340 -0.000 0.000 0.198 295 R C 0.609 176.902 176.300 -0.011 0.000 0.988 295 R CA 0.693 56.776 56.100 -0.028 0.000 1.041 295 R CB -0.419 29.871 30.300 -0.017 0.000 0.926 295 R HN 0.730 nan 8.270 nan 0.000 0.476 296 E N 0.667 120.862 120.200 -0.009 0.000 2.444 296 E HA 0.016 4.366 4.350 -0.000 0.000 0.191 296 E C 0.289 176.884 176.600 -0.009 0.000 1.041 296 E CA 0.086 56.483 56.400 -0.005 0.000 0.883 296 E CB 0.547 30.246 29.700 -0.002 0.000 1.024 296 E HN 0.484 nan 8.360 nan 0.000 0.470 297 E N -0.369 119.821 120.200 -0.016 0.000 2.508 297 E HA 0.073 4.423 4.350 -0.000 0.000 0.217 297 E C -0.415 176.173 176.600 -0.021 0.000 0.896 297 E CA 0.023 56.413 56.400 -0.017 0.000 1.118 297 E CB 1.445 31.134 29.700 -0.019 0.000 1.133 297 E HN -0.088 nan 8.360 nan 0.000 0.526 298 V N 1.782 121.681 119.914 -0.025 0.000 2.680 298 V HA 0.486 4.606 4.120 -0.000 0.000 0.309 298 V C -0.373 175.710 176.094 -0.018 0.000 1.052 298 V CA -0.879 61.406 62.300 -0.026 0.000 0.908 298 V CB 1.700 33.499 31.823 -0.040 0.000 1.001 298 V HN 0.155 nan 8.190 nan 0.000 0.431 299 E N 2.419 122.613 120.200 -0.011 0.000 2.413 299 E HA 0.545 4.895 4.350 -0.000 0.000 0.277 299 E C -0.650 175.956 176.600 0.010 0.000 0.958 299 E CA -1.270 55.131 56.400 0.002 0.000 0.779 299 E CB 1.960 31.663 29.700 0.006 0.000 1.278 299 E HN 0.590 nan 8.360 nan 0.000 0.456 300 R N 0.682 121.198 120.500 0.026 0.000 2.486 300 R HA 0.223 4.563 4.340 -0.000 0.000 0.303 300 R C 0.771 177.092 176.300 0.034 0.000 0.958 300 R CA 1.906 58.029 56.100 0.038 0.000 1.077 300 R CB -0.411 29.923 30.300 0.057 0.000 0.921 300 R HN 0.900 nan 8.270 nan 0.000 0.406 301 G N 2.392 111.211 108.800 0.033 0.000 2.380 301 G HA2 -0.219 3.740 3.960 -0.000 0.000 0.197 301 G HA3 -0.219 3.740 3.960 -0.000 0.000 0.197 301 G C -0.221 174.685 174.900 0.010 0.000 1.001 301 G CA -0.055 45.065 45.100 0.034 0.000 0.668 301 G HN 0.615 nan 8.290 nan 0.000 0.483 302 Q N 0.360 120.157 119.800 -0.004 0.000 2.317 302 Q HA 0.604 4.944 4.340 -0.000 0.000 0.229 302 Q C 0.326 176.305 176.000 -0.035 0.000 0.984 302 Q CA -0.045 55.743 55.803 -0.024 0.000 0.911 302 Q CB 2.424 31.147 28.738 -0.025 0.000 1.217 302 Q HN 0.870 nan 8.270 nan 0.000 0.501 303 V N -1.395 118.485 119.914 -0.057 0.000 2.815 303 V HA 0.598 4.718 4.120 -0.000 0.000 0.314 303 V C -0.741 175.302 176.094 -0.086 0.000 1.064 303 V CA -1.089 61.161 62.300 -0.084 0.000 0.952 303 V CB 1.281 33.037 31.823 -0.111 0.000 1.020 303 V HN 0.594 nan 8.190 nan 0.000 0.439 304 L N 3.622 124.778 121.223 -0.112 0.000 2.307 304 L HA 0.892 5.232 4.340 -0.000 0.000 0.282 304 L C 0.353 177.120 176.870 -0.171 0.000 1.051 304 L CA -0.242 54.563 54.840 -0.058 0.000 0.804 304 L CB 1.335 43.440 42.059 0.076 0.000 1.197 304 L HN 1.040 nan 8.230 nan 0.000 0.431 305 A N 2.981 125.782 122.820 -0.031 0.000 2.498 305 A HA 0.489 4.809 4.320 -0.000 0.000 0.298 305 A C -0.805 176.862 177.584 0.139 0.000 1.075 305 A CA -0.821 51.197 52.037 -0.032 0.000 0.714 305 A CB 1.543 20.503 19.000 -0.066 0.000 1.299 305 A HN 0.696 nan 8.150 nan 0.000 0.407 306 K N 1.377 121.885 120.400 0.180 0.000 2.484 306 K HA 0.203 4.523 4.320 -0.000 0.000 0.280 306 K C -2.433 174.202 176.600 0.060 0.000 1.013 306 K CA -0.678 55.691 56.287 0.137 0.000 1.029 306 K CB 0.098 32.666 32.500 0.114 0.000 0.902 306 K HN 0.302 nan 8.250 nan 0.000 0.481 307 P HA 0.025 nan 4.420 nan 0.000 0.268 307 P C 0.080 177.382 177.300 0.004 0.000 1.204 307 P CA 0.794 63.903 63.100 0.015 0.000 0.768 307 P CB 0.843 32.548 31.700 0.008 0.000 0.842 308 G N 2.430 111.226 108.800 -0.008 0.000 2.155 308 G HA2 -0.314 3.646 3.960 -0.000 0.000 0.257 308 G HA3 -0.314 3.646 3.960 -0.000 0.000 0.257 308 G C 1.120 176.012 174.900 -0.013 0.000 0.983 308 G CA 0.701 45.793 45.100 -0.013 0.000 0.676 308 G HN 0.593 nan 8.290 nan 0.000 0.528 309 S N -0.543 115.150 115.700 -0.012 0.000 2.439 309 S HA 0.471 4.941 4.470 -0.000 0.000 0.224 309 S C 1.163 175.745 174.600 -0.030 0.000 1.029 309 S CA 0.882 59.075 58.200 -0.012 0.000 0.946 309 S CB -0.028 63.171 63.200 -0.001 0.000 0.797 309 S HN 1.621 nan 8.310 nan 0.000 0.504 310 I N -0.527 120.012 120.570 -0.051 0.000 2.865 310 I HA 0.686 4.856 4.170 -0.000 0.000 0.302 310 I C -1.733 174.311 176.117 -0.121 0.000 1.140 310 I CA -0.986 60.265 61.300 -0.082 0.000 1.021 310 I CB 2.312 40.256 38.000 -0.093 0.000 1.233 310 I HN -0.058 nan 8.210 nan 0.000 0.427 311 T N 2.257 116.692 114.554 -0.197 0.000 2.812 311 T HA 0.555 4.905 4.350 -0.000 0.000 0.282 311 T C -2.690 171.698 174.700 -0.521 0.000 0.990 311 T CA -1.440 60.487 62.100 -0.289 0.000 0.960 311 T CB 1.399 70.111 68.868 -0.259 0.000 0.948 311 T HN 0.520 nan 8.240 nan 0.000 0.438 312 P HA 0.314 nan 4.420 nan 0.000 0.275 312 P C -0.805 176.237 177.300 -0.431 0.000 1.228 312 P CA -0.294 62.600 63.100 -0.344 0.000 0.786 312 P CB 0.671 32.262 31.700 -0.182 0.000 0.927 313 H N 0.217 119.225 119.070 -0.103 0.000 2.834 313 H HA 0.382 4.938 4.556 -0.000 0.000 0.369 313 H C 0.833 176.117 175.328 -0.073 0.000 1.174 313 H CA -0.374 55.626 56.048 -0.080 0.000 1.165 313 H CB 1.933 31.645 29.762 -0.083 0.000 1.820 313 H HN 0.361 nan 8.280 nan 0.000 0.558 314 T N -2.010 112.614 114.554 0.116 0.000 2.954 314 T HA 0.185 4.535 4.350 -0.000 0.000 0.252 314 T C 0.591 175.311 174.700 0.034 0.000 0.983 314 T CA -0.165 61.960 62.100 0.042 0.000 0.941 314 T CB 1.343 70.218 68.868 0.011 0.000 1.141 314 T HN 0.284 nan 8.240 nan 0.000 0.500 315 K N 0.866 121.298 120.400 0.053 0.000 2.507 315 K HA 0.574 4.894 4.320 -0.000 0.000 0.251 315 K C -1.895 174.733 176.600 0.046 0.000 0.943 315 K CA -1.012 55.255 56.287 -0.034 0.000 0.794 315 K CB 1.708 34.175 32.500 -0.055 0.000 1.188 315 K HN 0.282 nan 8.250 nan 0.000 0.428 316 F N -0.296 119.602 119.950 -0.087 0.000 2.685 316 F HA 0.548 5.075 4.527 -0.000 0.000 0.315 316 F C -0.823 174.978 175.800 0.002 0.000 1.126 316 F CA -1.096 56.865 58.000 -0.066 0.000 0.950 316 F CB 1.150 40.097 39.000 -0.088 0.000 1.360 316 F HN 0.311 nan 8.300 nan 0.000 0.469 317 E N 0.717 121.054 120.200 0.229 0.000 2.202 317 E HA 0.767 5.116 4.350 -0.000 0.000 0.272 317 E C -1.263 175.526 176.600 0.316 0.000 0.951 317 E CA -1.232 55.266 56.400 0.162 0.000 0.813 317 E CB 2.109 31.876 29.700 0.111 0.000 1.151 317 E HN 0.926 nan 8.360 nan 0.000 0.398 318 A N 1.690 124.642 122.820 0.221 0.000 2.549 318 A HA 0.453 4.773 4.320 -0.000 0.000 0.297 318 A C -1.108 176.502 177.584 0.044 0.000 1.061 318 A CA -0.582 51.627 52.037 0.286 0.000 0.690 318 A CB 2.065 21.423 19.000 0.597 0.000 1.287 318 A HN 0.389 nan 8.150 nan 0.000 0.402 319 S N 0.582 116.313 115.700 0.051 0.000 2.442 319 S HA 0.648 5.118 4.470 -0.000 0.000 0.297 319 S C -0.847 173.715 174.600 -0.063 0.000 1.131 319 S CA -0.342 57.840 58.200 -0.031 0.000 1.092 319 S CB 0.440 63.643 63.200 0.004 0.000 0.998 319 S HN 0.970 nan 8.310 nan 0.000 0.478 320 V N 5.784 125.634 119.914 -0.107 0.000 2.588 320 V HA 0.414 4.534 4.120 -0.000 0.000 0.304 320 V C -1.124 175.005 176.094 0.059 0.000 1.042 320 V CA -0.874 61.390 62.300 -0.060 0.000 0.877 320 V CB 1.645 33.378 31.823 -0.150 0.000 0.996 320 V HN 0.875 nan 8.190 nan 0.000 0.425 321 Y N 4.748 125.044 120.300 -0.006 0.000 2.335 321 Y HA 0.642 5.192 4.550 -0.000 0.000 0.339 321 Y C -0.326 175.624 175.900 0.083 0.000 0.987 321 Y CA -0.751 57.366 58.100 0.029 0.000 1.140 321 Y CB 1.520 39.985 38.460 0.009 0.000 1.173 321 Y HN 0.401 nan 8.280 nan 0.000 0.486 322 V N 8.030 127.631 119.914 -0.522 0.000 2.406 322 V HA 0.169 4.289 4.120 -0.000 0.000 0.272 322 V C 0.349 176.041 176.094 -0.670 0.000 1.043 322 V CA -0.901 61.184 62.300 -0.358 0.000 0.915 322 V CB 0.657 32.429 31.823 -0.084 0.000 0.988 322 V HN 0.714 nan 8.190 nan 0.000 0.466 323 L N 4.782 125.782 121.223 -0.372 0.000 2.506 323 L HA 0.153 4.493 4.340 -0.000 0.000 0.281 323 L C 0.741 177.563 176.870 -0.079 0.000 1.228 323 L CA 0.223 54.963 54.840 -0.167 0.000 0.850 323 L CB 0.040 42.127 42.059 0.048 0.000 1.110 323 L HN 0.625 nan 8.230 nan 0.000 0.496 324 K N 1.868 122.285 120.400 0.028 0.000 2.126 324 K HA 0.066 4.386 4.320 -0.000 0.000 0.257 324 K C 0.861 177.514 176.600 0.089 0.000 1.007 324 K CA -0.530 55.789 56.287 0.053 0.000 0.928 324 K CB 1.055 33.605 32.500 0.084 0.000 1.013 324 K HN 0.400 nan 8.250 nan 0.000 0.473 325 K N 1.740 122.203 120.400 0.105 0.000 2.242 325 K HA -0.227 4.093 4.320 -0.000 0.000 0.206 325 K C 0.780 177.461 176.600 0.134 0.000 1.045 325 K CA 1.836 58.230 56.287 0.178 0.000 0.930 325 K CB 0.213 32.787 32.500 0.124 0.000 0.726 325 K HN 0.504 nan 8.250 nan 0.000 0.462 326 E N 0.110 120.367 120.200 0.094 0.000 2.474 326 E HA -0.062 4.288 4.350 -0.000 0.000 0.194 326 E C 0.474 177.135 176.600 0.103 0.000 1.041 326 E CA 0.511 56.959 56.400 0.081 0.000 0.874 326 E CB 0.341 30.076 29.700 0.057 0.000 0.914 326 E HN 0.575 nan 8.360 nan 0.000 0.498 327 E N 0.351 120.629 120.200 0.130 0.000 2.476 327 E HA 0.264 4.614 4.350 -0.000 0.000 0.196 327 E C 0.625 177.295 176.600 0.118 0.000 1.029 327 E CA 0.242 56.740 56.400 0.162 0.000 0.896 327 E CB 0.668 30.517 29.700 0.248 0.000 1.012 327 E HN 0.304 nan 8.360 nan 0.000 0.475 328 G N 1.151 110.010 108.800 0.098 0.000 2.148 328 G HA2 -0.204 3.756 3.960 -0.000 0.000 0.203 328 G HA3 -0.204 3.756 3.960 -0.000 0.000 0.203 328 G C 0.548 175.477 174.900 0.049 0.000 0.993 328 G CA -0.410 44.730 45.100 0.067 0.000 0.661 328 G HN 0.464 nan 8.290 nan 0.000 0.518 329 G N -0.118 108.723 108.800 0.069 0.000 2.516 329 G HA2 0.609 4.569 3.960 -0.000 0.000 0.276 329 G HA3 0.609 4.569 3.960 -0.000 0.000 0.276 329 G C 0.586 175.489 174.900 0.005 0.000 1.390 329 G CA -0.057 45.068 45.100 0.041 0.000 1.050 329 G HN 0.920 nan 8.290 nan 0.000 0.519 330 R N -2.087 118.411 120.500 -0.003 0.000 2.577 330 R HA 0.366 4.705 4.340 -0.000 0.000 0.269 330 R C 0.400 176.724 176.300 0.039 0.000 1.084 330 R CA -0.437 55.623 56.100 -0.068 0.000 1.163 330 R CB 0.694 30.982 30.300 -0.019 0.000 1.100 330 R HN 0.723 nan 8.270 nan 0.000 0.547 331 H N -0.903 118.166 119.070 -0.000 0.000 2.451 331 H HA 0.042 4.598 4.556 -0.000 0.000 0.294 331 H C 0.358 175.669 175.328 -0.028 0.000 1.028 331 H CA 0.790 56.832 56.048 -0.010 0.000 1.349 331 H CB 0.711 30.472 29.762 -0.002 0.000 1.444 331 H HN 0.753 nan 8.280 nan 0.000 0.538 332 T N -0.970 113.633 114.554 0.081 0.000 2.940 332 T HA 0.542 4.892 4.350 -0.000 0.000 0.288 332 T C 0.771 175.414 174.700 -0.094 0.000 1.033 332 T CA -0.592 61.505 62.100 -0.004 0.000 1.033 332 T CB 2.095 70.968 68.868 0.008 0.000 1.079 332 T HN 0.215 nan 8.240 nan 0.000 0.496 333 G N 0.430 109.114 108.800 -0.194 0.000 2.651 333 G HA2 0.531 4.491 3.960 -0.000 0.000 0.260 333 G HA3 0.531 4.491 3.960 -0.000 0.000 0.260 333 G C -0.653 173.932 174.900 -0.525 0.000 1.216 333 G CA -0.816 44.054 45.100 -0.383 0.000 0.913 333 G HN 0.877 nan 8.290 nan 0.000 0.535 334 F N -2.131 117.383 119.950 -0.726 0.000 2.631 334 F HA 0.864 5.390 4.527 -0.000 0.000 0.328 334 F C -1.200 174.022 175.800 -0.962 0.000 1.067 334 F CA -2.236 55.214 58.000 -0.917 0.000 0.969 334 F CB 1.258 39.578 39.000 -1.133 0.000 1.332 334 F HN 0.296 nan 8.300 nan 0.000 0.490 335 F N -0.490 119.548 119.950 0.146 0.000 2.613 335 F HA 0.577 5.104 4.527 -0.000 0.000 0.342 335 F C 0.620 176.510 175.800 0.150 0.000 1.066 335 F CA -1.456 56.595 58.000 0.085 0.000 1.002 335 F CB 1.333 40.359 39.000 0.044 0.000 1.319 335 F HN 0.537 nan 8.300 nan 0.000 0.495 336 S N 0.245 116.119 115.700 0.290 0.000 2.546 336 S HA 0.360 4.830 4.470 -0.000 0.000 0.290 336 S C 0.856 175.560 174.600 0.172 0.000 1.290 336 S CA 1.233 59.535 58.200 0.169 0.000 1.069 336 S CB -0.273 62.996 63.200 0.114 0.000 0.846 336 S HN 1.093 nan 8.310 nan 0.000 0.495 337 G N 3.351 112.227 108.800 0.126 0.000 2.238 337 G HA2 -0.259 3.701 3.960 -0.000 0.000 0.217 337 G HA3 -0.259 3.701 3.960 -0.000 0.000 0.217 337 G C 0.036 175.020 174.900 0.140 0.000 0.996 337 G CA -0.094 45.071 45.100 0.109 0.000 0.632 337 G HN 0.775 nan 8.290 nan 0.000 0.503 338 Y N 2.401 122.707 120.300 0.009 0.000 2.944 338 Y HA 0.272 4.822 4.550 -0.000 0.000 0.340 338 Y C 1.018 176.853 175.900 -0.107 0.000 1.275 338 Y CA 0.693 58.739 58.100 -0.090 0.000 1.590 338 Y CB 0.241 38.536 38.460 -0.274 0.000 1.218 338 Y HN 0.280 nan 8.280 nan 0.000 0.576 339 R N 7.980 128.256 120.500 -0.373 0.000 2.477 339 R HA 0.315 4.654 4.340 -0.000 0.000 0.285 339 R C -2.450 173.553 176.300 -0.495 0.000 1.415 339 R CA -1.660 54.252 56.100 -0.313 0.000 1.446 339 R CB 0.587 30.802 30.300 -0.141 0.000 1.110 339 R HN 0.484 nan 8.270 nan 0.000 0.590 340 P HA 0.209 nan 4.420 nan 0.000 0.310 340 P C -0.924 176.202 177.300 -0.290 0.000 1.309 340 P CA -0.611 62.141 63.100 -0.580 0.000 0.769 340 P CB 0.979 32.199 31.700 -0.799 0.000 1.327 341 Q N -0.614 119.025 119.800 -0.270 0.000 2.230 341 Q HA 0.470 4.810 4.340 -0.000 0.000 0.253 341 Q C -0.887 174.907 176.000 -0.343 0.000 0.919 341 Q CA -0.176 55.515 55.803 -0.187 0.000 0.908 341 Q CB 0.893 29.559 28.738 -0.120 0.000 1.245 341 Q HN 0.369 nan 8.270 nan 0.000 0.437 342 F N 1.240 121.030 119.950 -0.266 0.000 2.508 342 F HA 0.389 4.916 4.527 -0.000 0.000 0.325 342 F C -0.679 174.759 175.800 -0.604 0.000 1.090 342 F CA -0.693 57.132 58.000 -0.293 0.000 0.945 342 F CB 1.249 40.112 39.000 -0.228 0.000 1.156 342 F HN 0.338 nan 8.300 nan 0.000 0.463 343 Y N 2.914 123.030 120.300 -0.307 0.000 2.332 343 Y HA 0.524 5.074 4.550 -0.000 0.000 0.326 343 Y C -1.180 174.484 175.900 -0.392 0.000 0.978 343 Y CA -1.138 56.828 58.100 -0.225 0.000 1.205 343 Y CB 1.102 39.514 38.460 -0.079 0.000 1.131 343 Y HN 0.328 nan 8.280 nan 0.000 0.462 344 F N 3.078 123.153 119.950 0.209 0.000 2.467 344 F HA 0.614 5.141 4.527 -0.000 0.000 0.336 344 F C 0.703 176.572 175.800 0.115 0.000 1.123 344 F CA -1.365 56.727 58.000 0.154 0.000 0.964 344 F CB 1.453 40.481 39.000 0.047 0.000 1.136 344 F HN 0.511 nan 8.300 nan 0.000 0.447 345 R N -0.090 120.557 120.500 0.244 0.000 3.812 345 R HA -0.285 4.055 4.340 -0.000 0.000 0.448 345 R C 1.357 177.748 176.300 0.151 0.000 0.241 345 R CA 2.083 58.279 56.100 0.161 0.000 1.418 345 R CB -1.795 28.581 30.300 0.127 0.000 0.951 345 R HN 0.755 nan 8.270 nan 0.000 0.584 346 T N -1.324 113.307 114.554 0.129 0.000 3.069 346 T HA 0.098 4.448 4.350 -0.000 0.000 0.252 346 T C 0.640 175.417 174.700 0.128 0.000 1.053 346 T CA 0.656 62.829 62.100 0.121 0.000 0.964 346 T CB 0.187 69.108 68.868 0.087 0.000 1.005 346 T HN 0.554 nan 8.240 nan 0.000 0.532 347 T N 2.334 116.976 114.554 0.146 0.000 2.875 347 T HA 0.481 4.831 4.350 -0.000 0.000 0.284 347 T C -1.338 173.409 174.700 0.078 0.000 0.995 347 T CA -0.757 61.414 62.100 0.119 0.000 1.060 347 T CB 1.189 70.128 68.868 0.119 0.000 0.967 347 T HN 0.474 nan 8.240 nan 0.000 0.476 348 D N 2.662 123.042 120.400 -0.032 0.000 2.896 348 D HA 0.517 5.157 4.640 -0.000 0.000 0.241 348 D C -0.800 175.415 176.300 -0.141 0.000 1.188 348 D CA -0.668 53.167 54.000 -0.275 0.000 0.879 348 D CB 1.783 42.226 40.800 -0.596 0.000 1.553 348 D HN 0.576 nan 8.370 nan 0.000 0.515 349 V N -0.890 118.965 119.914 -0.099 0.000 3.087 349 V HA 0.559 4.679 4.120 -0.000 0.000 0.306 349 V C 0.267 176.393 176.094 0.053 0.000 1.187 349 V CA -0.977 61.327 62.300 0.007 0.000 0.999 349 V CB 1.377 33.245 31.823 0.075 0.000 1.049 349 V HN 0.631 nan 8.190 nan 0.000 0.431 350 T N 2.101 116.679 114.554 0.040 0.000 2.907 350 T HA 0.632 4.982 4.350 -0.000 0.000 0.298 350 T C 0.392 175.157 174.700 0.108 0.000 1.017 350 T CA 0.584 62.724 62.100 0.067 0.000 1.118 350 T CB 1.125 69.997 68.868 0.006 0.000 0.948 350 T HN 1.338 nan 8.240 nan 0.000 0.531 351 G N 0.553 109.478 108.800 0.209 0.000 2.619 351 G HA2 0.599 4.559 3.960 -0.000 0.000 0.296 351 G HA3 0.599 4.559 3.960 -0.000 0.000 0.296 351 G C -1.385 173.567 174.900 0.087 0.000 1.334 351 G CA -0.649 44.483 45.100 0.053 0.000 0.934 351 G HN 0.679 nan 8.290 nan 0.000 0.476 352 V N 0.810 120.706 119.914 -0.029 0.000 2.417 352 V HA 0.415 4.535 4.120 -0.000 0.000 0.291 352 V C 0.227 176.295 176.094 -0.042 0.000 1.024 352 V CA -0.835 61.449 62.300 -0.027 0.000 0.861 352 V CB 1.436 33.237 31.823 -0.037 0.000 0.985 352 V HN 0.532 nan 8.190 nan 0.000 0.436 353 V N 6.450 126.342 119.914 -0.036 0.000 2.530 353 V HA 0.379 4.498 4.120 -0.000 0.000 0.282 353 V C 0.330 176.369 176.094 -0.092 0.000 1.048 353 V CA -0.389 61.819 62.300 -0.153 0.000 0.997 353 V CB 1.047 32.674 31.823 -0.327 0.000 0.987 353 V HN 0.775 nan 8.190 nan 0.000 0.477 354 R N 6.042 126.501 120.500 -0.069 0.000 2.310 354 R HA 0.470 4.810 4.340 -0.000 0.000 0.316 354 R C -0.930 175.404 176.300 0.056 0.000 1.004 354 R CA -0.542 55.560 56.100 0.003 0.000 0.900 354 R CB 1.195 31.498 30.300 0.005 0.000 1.152 354 R HN 0.565 nan 8.270 nan 0.000 0.513 355 L N 4.454 125.712 121.223 0.058 0.000 2.417 355 L HA 0.277 4.617 4.340 -0.000 0.000 0.268 355 L C -1.516 175.411 176.870 0.095 0.000 1.158 355 L CA -1.767 53.135 54.840 0.104 0.000 0.819 355 L CB 0.327 42.438 42.059 0.087 0.000 1.112 355 L HN 0.162 nan 8.230 nan 0.000 0.458 356 P HA -0.009 nan 4.420 nan 0.000 0.269 356 P C -1.150 176.185 177.300 0.058 0.000 1.215 356 P CA -0.307 62.840 63.100 0.079 0.000 0.780 356 P CB 0.281 32.031 31.700 0.082 0.000 0.898 357 Q N 1.201 121.027 119.800 0.045 0.000 2.317 357 Q HA 0.254 4.594 4.340 -0.000 0.000 0.286 357 Q C 0.962 176.982 176.000 0.034 0.000 1.198 357 Q CA 0.770 56.593 55.803 0.034 0.000 0.973 357 Q CB -0.911 27.843 28.738 0.027 0.000 1.207 357 Q HN 0.881 nan 8.270 nan 0.000 0.416 358 G N 1.449 110.270 108.800 0.035 0.000 2.141 358 G HA2 -0.183 3.777 3.960 -0.000 0.000 0.164 358 G HA3 -0.183 3.777 3.960 -0.000 0.000 0.164 358 G C -0.254 174.669 174.900 0.037 0.000 1.009 358 G CA -0.422 44.697 45.100 0.032 0.000 0.677 358 G HN 0.468 nan 8.290 nan 0.000 0.508 359 V N 1.020 120.962 119.914 0.047 0.000 2.409 359 V HA 0.435 4.555 4.120 -0.000 0.000 0.290 359 V C 1.085 177.214 176.094 0.057 0.000 1.017 359 V CA 0.055 62.382 62.300 0.046 0.000 0.841 359 V CB 1.675 33.532 31.823 0.058 0.000 1.003 359 V HN 0.375 nan 8.190 nan 0.000 0.426 360 E N 4.808 125.044 120.200 0.061 0.000 2.230 360 E HA 0.105 4.455 4.350 -0.000 0.000 0.192 360 E C 0.364 177.081 176.600 0.195 0.000 0.987 360 E CA 0.662 57.130 56.400 0.114 0.000 0.841 360 E CB 0.540 30.301 29.700 0.102 0.000 0.783 360 E HN 0.676 nan 8.360 nan 0.000 0.481 361 M N 0.396 120.020 119.600 0.040 0.000 2.415 361 M HA 0.198 4.678 4.480 -0.000 0.000 0.292 361 M C -2.282 173.833 176.300 -0.308 0.000 1.107 361 M CA -0.460 54.750 55.300 -0.151 0.000 0.927 361 M CB 1.867 34.418 32.600 -0.081 0.000 1.808 361 M HN -0.273 nan 8.290 nan 0.000 0.509 362 V N 5.194 124.733 119.914 -0.625 0.000 2.581 362 V HA 0.642 4.762 4.120 -0.000 0.000 0.303 362 V C -0.061 175.615 176.094 -0.697 0.000 1.041 362 V CA -0.586 61.310 62.300 -0.673 0.000 0.907 362 V CB 1.952 33.197 31.823 -0.962 0.000 0.994 362 V HN 0.883 nan 8.190 nan 0.000 0.442 363 M N 4.165 123.525 119.600 -0.400 0.000 2.724 363 M HA 0.513 4.993 4.480 -0.000 0.000 0.310 363 M C -2.846 173.330 176.300 -0.206 0.000 1.217 363 M CA -2.070 53.064 55.300 -0.278 0.000 0.894 363 M CB 2.002 34.499 32.600 -0.172 0.000 1.719 363 M HN 0.245 nan 8.290 nan 0.000 0.479 364 P HA 0.179 nan 4.420 nan 0.000 0.267 364 P C 0.628 177.868 177.300 -0.100 0.000 1.209 364 P CA 1.001 64.039 63.100 -0.104 0.000 0.763 364 P CB 0.462 32.139 31.700 -0.039 0.000 0.816 365 G N 2.675 111.373 108.800 -0.169 0.000 2.307 365 G HA2 -0.172 3.788 3.960 -0.000 0.000 0.210 365 G HA3 -0.172 3.788 3.960 -0.000 0.000 0.210 365 G C -0.084 174.789 174.900 -0.045 0.000 1.005 365 G CA -0.500 44.556 45.100 -0.073 0.000 0.634 365 G HN 0.473 nan 8.290 nan 0.000 0.496 366 D N 1.600 121.945 120.400 -0.091 0.000 2.458 366 D HA 0.359 4.998 4.640 -0.000 0.000 0.243 366 D C 0.608 176.911 176.300 0.006 0.000 1.146 366 D CA 0.348 54.325 54.000 -0.038 0.000 0.877 366 D CB 0.333 41.086 40.800 -0.078 0.000 1.176 366 D HN 0.514 nan 8.370 nan 0.000 0.461 367 N N 0.260 119.011 118.700 0.085 0.000 2.509 367 N HA 0.572 5.312 4.740 -0.000 0.000 0.287 367 N C -0.914 174.630 175.510 0.057 0.000 1.121 367 N CA -0.572 52.543 53.050 0.108 0.000 0.977 367 N CB 1.806 40.366 38.487 0.121 0.000 1.167 367 N HN 0.088 nan 8.380 nan 0.000 0.476 368 V N 0.819 120.759 119.914 0.042 0.000 3.106 368 V HA 0.328 4.448 4.120 -0.000 0.000 0.280 368 V C -1.501 174.578 176.094 -0.025 0.000 1.525 368 V CA -0.431 61.897 62.300 0.047 0.000 0.999 368 V CB 2.301 34.194 31.823 0.117 0.000 1.186 368 V HN 0.641 nan 8.190 nan 0.000 0.448 369 T N 7.134 121.699 114.554 0.018 0.000 2.809 369 T HA 0.759 5.109 4.350 -0.000 0.000 0.296 369 T C -0.768 173.993 174.700 0.103 0.000 1.015 369 T CA -0.046 62.040 62.100 -0.023 0.000 0.954 369 T CB 0.413 69.297 68.868 0.027 0.000 0.950 369 T HN 0.734 nan 8.240 nan 0.000 0.450 370 F N -0.121 119.912 119.950 0.139 0.000 2.679 370 F HA 0.871 5.398 4.527 -0.000 0.000 0.341 370 F C -0.033 175.802 175.800 0.059 0.000 1.095 370 F CA -1.393 56.672 58.000 0.109 0.000 1.004 370 F CB 0.585 39.678 39.000 0.154 0.000 1.388 370 F HN 0.152 nan 8.300 nan 0.000 0.505 371 T N 1.415 116.179 114.554 0.350 0.000 2.859 371 T HA 0.595 4.945 4.350 -0.000 0.000 0.281 371 T C -1.054 173.651 174.700 0.010 0.000 1.005 371 T CA -0.545 61.609 62.100 0.091 0.000 1.025 371 T CB 1.440 70.317 68.868 0.016 0.000 0.977 371 T HN 0.851 nan 8.240 nan 0.000 0.458 372 V N 2.284 121.966 119.914 -0.387 0.000 2.604 372 V HA 0.691 4.811 4.120 -0.000 0.000 0.305 372 V C -0.738 175.004 176.094 -0.587 0.000 1.043 372 V CA -0.710 61.280 62.300 -0.518 0.000 0.888 372 V CB 1.900 33.264 31.823 -0.766 0.000 0.995 372 V HN 0.899 nan 8.190 nan 0.000 0.429 373 E N 4.772 124.771 120.200 -0.335 0.000 2.155 373 E HA 0.526 4.876 4.350 -0.000 0.000 0.264 373 E C -1.154 175.331 176.600 -0.192 0.000 0.886 373 E CA -0.696 55.571 56.400 -0.222 0.000 0.752 373 E CB 1.717 31.341 29.700 -0.125 0.000 1.133 373 E HN 0.829 nan 8.360 nan 0.000 0.414 374 L N 4.960 126.092 121.223 -0.152 0.000 2.399 374 L HA 0.330 4.670 4.340 -0.000 0.000 0.266 374 L C 1.566 178.405 176.870 -0.053 0.000 1.114 374 L CA -0.299 54.482 54.840 -0.099 0.000 0.804 374 L CB 0.955 42.983 42.059 -0.052 0.000 1.146 374 L HN 0.690 nan 8.230 nan 0.000 0.451 375 I N -1.888 118.663 120.570 -0.032 0.000 3.564 375 I HA 0.135 4.305 4.170 -0.000 0.000 0.294 375 I C 0.001 176.106 176.117 -0.019 0.000 1.289 375 I CA 0.592 61.878 61.300 -0.023 0.000 1.325 375 I CB -0.321 37.668 38.000 -0.017 0.000 1.039 375 I HN 0.416 nan 8.210 nan 0.000 0.474 376 K N 1.280 121.668 120.400 -0.019 0.000 2.546 376 K HA 0.513 4.833 4.320 -0.000 0.000 0.264 376 K C -2.924 173.658 176.600 -0.029 0.000 0.937 376 K CA -1.599 54.675 56.287 -0.021 0.000 0.833 376 K CB 1.890 34.380 32.500 -0.017 0.000 1.378 376 K HN -0.265 nan 8.250 nan 0.000 0.432 377 P HA 0.312 nan 4.420 nan 0.000 0.275 377 P C -0.866 176.388 177.300 -0.075 0.000 1.228 377 P CA -0.493 62.575 63.100 -0.053 0.000 0.786 377 P CB 0.724 32.391 31.700 -0.055 0.000 0.927 378 V N 1.436 121.281 119.914 -0.114 0.000 2.891 378 V HA 0.507 4.627 4.120 -0.000 0.000 0.304 378 V C -0.344 175.627 176.094 -0.204 0.000 1.171 378 V CA -1.125 61.084 62.300 -0.152 0.000 0.943 378 V CB 2.139 33.845 31.823 -0.196 0.000 1.037 378 V HN 0.654 nan 8.190 nan 0.000 0.427 379 A N 5.806 128.516 122.820 -0.184 0.000 2.537 379 A HA 0.541 4.861 4.320 -0.000 0.000 0.260 379 A C -0.426 177.014 177.584 -0.240 0.000 1.082 379 A CA 0.592 52.515 52.037 -0.190 0.000 0.765 379 A CB -0.412 18.503 19.000 -0.141 0.000 1.019 379 A HN 0.712 nan 8.150 nan 0.000 0.507 380 L N 2.127 123.223 121.223 -0.211 0.000 2.286 380 L HA 0.756 5.096 4.340 -0.000 0.000 0.265 380 L C 0.145 176.952 176.870 -0.104 0.000 1.012 380 L CA -0.740 53.937 54.840 -0.271 0.000 0.818 380 L CB 2.112 43.958 42.059 -0.356 0.000 1.337 380 L HN 0.936 nan 8.230 nan 0.000 0.438 381 E N -0.575 119.556 120.200 -0.114 0.000 2.375 381 E HA 0.318 4.668 4.350 -0.000 0.000 0.280 381 E C -1.641 174.934 176.600 -0.041 0.000 0.972 381 E CA -0.938 55.435 56.400 -0.044 0.000 0.782 381 E CB 1.547 31.235 29.700 -0.020 0.000 1.229 381 E HN 0.430 nan 8.360 nan 0.000 0.439 382 E N 0.407 120.596 120.200 -0.019 0.000 2.452 382 E HA 0.294 4.644 4.350 -0.000 0.000 0.261 382 E C 0.789 177.403 176.600 0.023 0.000 0.987 382 E CA 1.386 57.788 56.400 0.004 0.000 0.926 382 E CB 0.446 30.151 29.700 0.009 0.000 0.934 382 E HN 0.868 nan 8.360 nan 0.000 0.452 383 G N 2.536 111.363 108.800 0.045 0.000 2.176 383 G HA2 -0.281 3.679 3.960 -0.000 0.000 0.253 383 G HA3 -0.281 3.679 3.960 -0.000 0.000 0.253 383 G C -0.102 174.834 174.900 0.060 0.000 0.979 383 G CA -0.006 45.121 45.100 0.045 0.000 0.641 383 G HN 0.417 nan 8.290 nan 0.000 0.530 384 L N 1.527 122.799 121.223 0.083 0.000 2.369 384 L HA 0.768 5.108 4.340 -0.000 0.000 0.279 384 L C 0.877 177.875 176.870 0.214 0.000 1.108 384 L CA -0.799 54.117 54.840 0.128 0.000 0.852 384 L CB 0.340 42.469 42.059 0.116 0.000 1.169 384 L HN 0.239 nan 8.230 nan 0.000 0.452 385 R N 4.133 124.724 120.500 0.152 0.000 2.738 385 R HA 0.545 4.885 4.340 -0.000 0.000 0.268 385 R C -0.736 175.707 176.300 0.238 0.000 1.062 385 R CA 0.670 56.830 56.100 0.101 0.000 1.158 385 R CB 0.458 30.773 30.300 0.027 0.000 1.046 385 R HN 0.648 nan 8.270 nan 0.000 0.493 386 F N -1.385 118.602 119.950 0.060 0.000 2.779 386 F HA 0.818 5.345 4.527 -0.000 0.000 0.316 386 F C -1.592 174.196 175.800 -0.020 0.000 1.164 386 F CA -1.466 56.497 58.000 -0.062 0.000 0.924 386 F CB 1.046 39.855 39.000 -0.318 0.000 1.348 386 F HN 0.519 nan 8.300 nan 0.000 0.467 387 A N 1.296 124.264 122.820 0.247 0.000 2.454 387 A HA 0.867 5.187 4.320 -0.000 0.000 0.302 387 A C -1.471 176.263 177.584 0.251 0.000 1.079 387 A CA -0.889 51.233 52.037 0.143 0.000 0.731 387 A CB 1.347 20.359 19.000 0.021 0.000 1.299 387 A HN 0.776 nan 8.150 nan 0.000 0.413 388 I N 1.532 122.166 120.570 0.107 0.000 2.433 388 I HA 0.533 4.703 4.170 -0.000 0.000 0.292 388 I C -0.156 175.940 176.117 -0.035 0.000 1.001 388 I CA -0.581 60.670 61.300 -0.081 0.000 1.119 388 I CB 1.704 39.631 38.000 -0.121 0.000 1.289 388 I HN 0.630 nan 8.210 nan 0.000 0.438 389 R N 4.752 125.240 120.500 -0.019 0.000 2.725 389 R HA 0.620 4.960 4.340 -0.000 0.000 0.277 389 R C -1.132 175.139 176.300 -0.049 0.000 0.987 389 R CA -0.859 55.239 56.100 -0.003 0.000 0.901 389 R CB 3.253 33.572 30.300 0.031 0.000 1.207 389 R HN 0.574 nan 8.270 nan 0.000 0.463 390 E N 0.230 120.402 120.200 -0.048 0.000 2.381 390 E HA 0.215 4.565 4.350 -0.000 0.000 0.286 390 E C 0.000 176.582 176.600 -0.030 0.000 0.960 390 E CA 0.303 56.661 56.400 -0.071 0.000 0.793 390 E CB 1.751 31.361 29.700 -0.151 0.000 1.225 390 E HN 0.709 nan 8.360 nan 0.000 0.420 391 G N 2.345 111.127 108.800 -0.031 0.000 2.187 391 G HA2 -0.232 3.728 3.960 -0.000 0.000 0.261 391 G HA3 -0.232 3.728 3.960 -0.000 0.000 0.261 391 G C 0.949 175.834 174.900 -0.026 0.000 1.000 391 G CA 1.133 46.220 45.100 -0.022 0.000 0.718 391 G HN 1.658 nan 8.290 nan 0.000 0.519 392 G N -1.321 107.464 108.800 -0.026 0.000 2.132 392 G HA2 -0.038 3.922 3.960 -0.000 0.000 0.234 392 G HA3 -0.038 3.922 3.960 -0.000 0.000 0.234 392 G C 0.203 175.082 174.900 -0.034 0.000 0.989 392 G CA 1.051 46.132 45.100 -0.031 0.000 0.676 392 G HN 1.870 nan 8.290 nan 0.000 0.522 393 R N -0.781 119.699 120.500 -0.033 0.000 2.771 393 R HA 0.673 5.012 4.340 -0.000 0.000 0.274 393 R C -0.769 175.513 176.300 -0.030 0.000 0.987 393 R CA -0.657 55.423 56.100 -0.032 0.000 0.908 393 R CB 0.678 30.958 30.300 -0.034 0.000 1.213 393 R HN 0.035 nan 8.270 nan 0.000 0.468 394 T N 1.921 116.456 114.554 -0.032 0.000 2.769 394 T HA 0.102 4.452 4.350 -0.000 0.000 0.293 394 T C 1.192 175.894 174.700 0.004 0.000 0.931 394 T CA -0.210 61.874 62.100 -0.027 0.000 1.139 394 T CB 0.744 69.592 68.868 -0.033 0.000 0.881 394 T HN 0.555 nan 8.240 nan 0.000 0.532 395 V N 1.082 121.006 119.914 0.017 0.000 3.605 395 V HA 0.662 4.782 4.120 -0.000 0.000 0.284 395 V C 0.672 176.803 176.094 0.061 0.000 1.386 395 V CA 0.539 62.866 62.300 0.046 0.000 1.053 395 V CB -0.099 31.770 31.823 0.078 0.000 0.857 395 V HN 0.892 nan 8.190 nan 0.000 0.436 396 G N -0.760 108.075 108.800 0.057 0.000 2.601 396 G HA2 0.772 4.732 3.960 -0.000 0.000 0.291 396 G HA3 0.772 4.732 3.960 -0.000 0.000 0.291 396 G C -1.477 173.460 174.900 0.061 0.000 1.456 396 G CA -0.173 44.973 45.100 0.076 0.000 0.804 396 G HN 1.022 nan 8.290 nan 0.000 0.499 397 A N -0.720 122.134 122.820 0.057 0.000 2.449 397 A HA 1.027 5.347 4.320 -0.000 0.000 0.302 397 A C 0.057 177.521 177.584 -0.199 0.000 1.048 397 A CA 0.020 52.026 52.037 -0.053 0.000 0.708 397 A CB 1.979 21.010 19.000 0.053 0.000 1.274 397 A HN 2.207 nan 8.150 nan 0.000 0.410 398 G N -0.585 107.850 108.800 -0.608 0.000 2.682 398 G HA2 0.664 4.624 3.960 -0.000 0.000 0.290 398 G HA3 0.664 4.624 3.960 -0.000 0.000 0.290 398 G C -1.591 172.874 174.900 -0.724 0.000 1.425 398 G CA -0.347 44.319 45.100 -0.724 0.000 0.807 398 G HN 1.373 nan 8.290 nan 0.000 0.482 399 V N -0.262 119.503 119.914 -0.250 0.000 2.656 399 V HA 0.588 4.708 4.120 -0.000 0.000 0.307 399 V C 0.116 176.365 176.094 0.258 0.000 1.051 399 V CA -0.973 61.331 62.300 0.007 0.000 0.893 399 V CB 1.550 33.378 31.823 0.008 0.000 0.999 399 V HN 0.628 nan 8.190 nan 0.000 0.426 400 V N 3.103 123.218 119.914 0.334 0.000 2.555 400 V HA 0.229 4.349 4.120 -0.000 0.000 0.286 400 V C 1.074 177.268 176.094 0.166 0.000 1.044 400 V CA 0.715 63.181 62.300 0.277 0.000 1.026 400 V CB 1.164 32.990 31.823 0.005 0.000 0.981 400 V HN 1.118 nan 8.190 nan 0.000 0.480 401 T N 3.416 118.081 114.554 0.185 0.000 2.987 401 T HA 0.216 4.565 4.350 -0.000 0.000 0.248 401 T C 0.297 175.047 174.700 0.083 0.000 0.997 401 T CA 0.146 62.317 62.100 0.119 0.000 1.013 401 T CB 0.124 69.065 68.868 0.121 0.000 1.077 401 T HN 0.663 nan 8.240 nan 0.000 0.483 402 K N 1.302 121.762 120.400 0.099 0.000 2.582 402 K HA 0.289 4.609 4.320 -0.000 0.000 0.259 402 K C -1.875 174.755 176.600 0.050 0.000 0.973 402 K CA -0.604 55.714 56.287 0.052 0.000 0.880 402 K CB 0.886 33.412 32.500 0.044 0.000 1.310 402 K HN -0.083 nan 8.250 nan 0.000 0.443 403 I N 6.870 127.422 120.570 -0.030 0.000 2.371 403 I HA 0.122 4.292 4.170 -0.000 0.000 0.290 403 I C 0.950 176.996 176.117 -0.118 0.000 1.028 403 I CA -0.253 60.982 61.300 -0.109 0.000 1.345 403 I CB 0.792 38.587 38.000 -0.341 0.000 1.407 403 I HN 0.791 nan 8.210 nan 0.000 0.501 404 L N 4.052 125.230 121.223 -0.076 0.000 2.500 404 L HA 0.322 4.662 4.340 -0.000 0.000 0.219 404 L C 0.882 177.713 176.870 -0.066 0.000 1.057 404 L CA 0.364 55.171 54.840 -0.056 0.000 0.854 404 L CB 0.235 42.279 42.059 -0.024 0.000 1.078 404 L HN 0.640 nan 8.230 nan 0.000 0.480 405 E N 0.000 120.155 120.200 -0.075 0.000 2.725 405 E HA 0.000 4.350 4.350 -0.000 0.000 0.291 405 E CA 0.000 56.384 56.400 -0.027 0.000 0.976 405 E CB 0.000 29.697 29.700 -0.004 0.000 0.812 405 E HN 0.000 nan 8.360 nan 0.000 0.440