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 3hkz_1_M DATA FIRST_RESID 11 DATA SEQUENCE PYLEEKVKQA SNILPQKIVD DLKNLILNKE IIVTRDEIDK IFDLAIKEYS DATA SEQUENCE EGLIAPGEAI GIVAAQSVGE PGTQMTXXXX XXXXXXXXXX XLGLPRLIEI DATA SEQUENCE VDAKKVPSTP MMTIYLTDEY KRDRDKALEV ARKLEYTKIE NVVSSTSIDI DATA SEQUENCE ASMSIILQLD NEMLKDKGVT VDDVKKAIGR LKLGDFMIEE SEDSTLNINF DATA SEQUENCE ANIDSIAALF KLRDKILNTK IKGIKGIKRA IVQKKGDEYI ILTDGSNLSG DATA SEQUENCE VLSVKGVDVA KVETNNIREI EEVFGIEAAR EIIIREISKV LAEQGLDVDI DATA SEQUENCE RHILLIADVM TRTGIVRQIG RHGVTGEKNS VLARAAFEVT VKHLLDAAAR DATA SEQUENCE GDVEEFKGVV ENIIIGHPIK LGTGMVELTM RPILR 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 11 P HA 0.000 nan 4.420 nan 0.000 0.216 11 P C 0.000 177.189 177.300 -0.186 0.000 1.155 11 P CA 0.000 62.927 63.100 -0.289 0.000 0.800 11 P CB 0.000 31.528 31.700 -0.287 0.000 0.726 12 Y N 1.693 122.001 120.300 0.013 0.000 2.572 12 Y HA 0.304 4.855 4.550 0.000 0.000 0.340 12 Y C 1.101 177.016 175.900 0.026 0.000 1.224 12 Y CA 0.185 58.295 58.100 0.017 0.000 1.260 12 Y CB -0.289 38.180 38.460 0.016 0.000 1.078 12 Y HN -0.069 nan 8.280 nan 0.000 0.491 13 L N -1.588 119.690 121.223 0.091 0.000 3.556 13 L HA 0.183 4.523 4.340 0.000 0.000 0.346 13 L C 0.983 177.874 176.870 0.035 0.000 1.340 13 L CA 0.076 54.963 54.840 0.079 0.000 0.962 13 L CB 0.241 42.344 42.059 0.073 0.000 1.384 13 L HN -0.006 nan 8.230 nan 0.000 0.615 14 E N 0.859 121.074 120.200 0.024 0.000 2.072 14 E HA -0.216 4.134 4.350 0.000 0.000 0.191 14 E C 1.732 178.340 176.600 0.014 0.000 0.985 14 E CA 1.454 57.857 56.400 0.006 0.000 0.801 14 E CB 0.320 30.022 29.700 0.002 0.000 0.750 14 E HN 0.534 nan 8.360 nan 0.000 0.452 15 E N 1.445 121.665 120.200 0.033 0.000 2.001 15 E HA -0.267 4.083 4.350 0.000 0.000 0.195 15 E C 1.785 178.407 176.600 0.037 0.000 1.002 15 E CA 1.485 57.908 56.400 0.038 0.000 0.819 15 E CB 0.053 29.785 29.700 0.054 0.000 0.769 15 E HN 0.033 nan 8.360 nan 0.000 0.454 16 K N 0.242 120.683 120.400 0.067 0.000 2.117 16 K HA -0.235 4.085 4.320 0.000 0.000 0.215 16 K C 2.137 178.703 176.600 -0.056 0.000 1.053 16 K CA 1.824 58.147 56.287 0.059 0.000 0.935 16 K CB -0.657 31.935 32.500 0.153 0.000 0.719 16 K HN 0.116 nan 8.250 nan 0.000 0.460 17 V N 1.654 121.540 119.914 -0.046 0.000 2.490 17 V HA -0.296 3.824 4.120 0.000 0.000 0.250 17 V C 1.867 177.924 176.094 -0.061 0.000 1.061 17 V CA 2.072 64.327 62.300 -0.075 0.000 1.064 17 V CB -0.217 31.573 31.823 -0.055 0.000 0.670 17 V HN 0.439 nan 8.190 nan 0.000 0.461 18 K N -0.710 119.671 120.400 -0.033 0.000 2.063 18 K HA -0.056 4.264 4.320 0.000 0.000 0.204 18 K C 2.205 178.796 176.600 -0.016 0.000 1.039 18 K CA 1.056 57.330 56.287 -0.022 0.000 0.957 18 K CB -0.736 31.759 32.500 -0.009 0.000 0.764 18 K HN 0.355 nan 8.250 nan 0.000 0.447 19 Q N 0.814 120.615 119.800 0.001 0.000 2.112 19 Q HA -0.179 4.161 4.340 0.000 0.000 0.206 19 Q C 2.126 178.134 176.000 0.014 0.000 0.987 19 Q CA 1.907 57.722 55.803 0.021 0.000 0.858 19 Q CB -0.226 28.543 28.738 0.051 0.000 0.905 19 Q HN 0.491 nan 8.270 nan 0.000 0.420 20 A N 0.320 123.116 122.820 -0.040 0.000 1.929 20 A HA -0.121 4.200 4.320 0.000 0.000 0.216 20 A C 2.066 179.613 177.584 -0.063 0.000 1.176 20 A CA 1.483 53.458 52.037 -0.103 0.000 0.628 20 A CB -0.548 18.195 19.000 -0.429 0.000 0.816 20 A HN 0.534 nan 8.150 nan 0.000 0.444 21 S N -0.130 115.528 115.700 -0.070 0.000 2.603 21 S HA -0.025 4.445 4.470 0.000 0.000 0.229 21 S C 0.943 175.540 174.600 -0.005 0.000 0.972 21 S CA 0.820 58.998 58.200 -0.038 0.000 0.935 21 S CB -0.475 62.696 63.200 -0.049 0.000 0.769 21 S HN 0.521 nan 8.310 nan 0.000 0.536 22 N N 1.013 119.715 118.700 0.003 0.000 2.280 22 N HA 0.293 5.033 4.740 0.000 0.000 0.192 22 N C 1.146 176.670 175.510 0.023 0.000 1.109 22 N CA 0.170 53.227 53.050 0.012 0.000 0.855 22 N CB 0.087 38.581 38.487 0.012 0.000 0.974 22 N HN 0.430 nan 8.380 nan 0.000 0.482 23 I N 0.535 121.130 120.570 0.042 0.000 2.494 23 I HA -0.063 4.107 4.170 0.000 0.000 0.250 23 I C 2.169 178.315 176.117 0.048 0.000 1.112 23 I CA 0.359 61.687 61.300 0.046 0.000 1.438 23 I CB -0.523 37.530 38.000 0.089 0.000 1.111 23 I HN 0.041 nan 8.210 nan 0.000 0.431 24 L N 1.899 123.178 121.223 0.094 0.000 2.012 24 L HA -0.240 4.100 4.340 0.000 0.000 0.236 24 L C -0.248 176.645 176.870 0.039 0.000 1.099 24 L CA 2.526 57.419 54.840 0.089 0.000 0.821 24 L CB -2.103 39.994 42.059 0.062 0.000 0.918 24 L HN 0.180 nan 8.230 nan 0.000 0.445 25 P HA -0.157 nan 4.420 nan 0.000 0.228 25 P C 1.165 178.467 177.300 0.002 0.000 1.151 25 P CA 1.323 64.429 63.100 0.010 0.000 0.770 25 P CB 0.036 31.740 31.700 0.006 0.000 0.786 26 Q N 0.113 119.911 119.800 -0.002 0.000 2.049 26 Q HA -0.015 4.325 4.340 0.000 0.000 0.198 26 Q C 0.987 176.972 176.000 -0.026 0.000 0.971 26 Q CA 0.880 56.674 55.803 -0.014 0.000 0.833 26 Q CB -0.117 28.610 28.738 -0.018 0.000 0.896 26 Q HN 0.175 nan 8.270 nan 0.000 0.434 27 K N 2.398 122.777 120.400 -0.036 0.000 2.715 27 K HA 0.072 4.392 4.320 0.000 0.000 0.248 27 K C -0.254 176.340 176.600 -0.010 0.000 1.276 27 K CA 0.041 56.301 56.287 -0.045 0.000 1.209 27 K CB -0.370 32.074 32.500 -0.093 0.000 1.509 27 K HN 0.311 nan 8.250 nan 0.000 0.261 28 I N 1.999 122.564 120.570 -0.009 0.000 3.795 28 I HA -0.158 4.013 4.170 0.000 0.000 0.321 28 I C 0.607 176.728 176.117 0.008 0.000 1.152 28 I CA 0.695 61.995 61.300 -0.000 0.000 2.193 28 I CB -1.482 36.516 38.000 -0.003 0.000 1.748 28 I HN -0.063 nan 8.210 nan 0.000 1.062 29 V N 2.833 122.758 119.914 0.018 0.000 3.023 29 V HA 0.029 4.149 4.120 0.000 0.000 0.384 29 V C 0.606 176.708 176.094 0.014 0.000 1.289 29 V CA -0.783 61.530 62.300 0.021 0.000 1.383 29 V CB -0.810 31.036 31.823 0.039 0.000 1.388 29 V HN 0.639 nan 8.190 nan 0.000 0.551 30 D N 0.803 121.208 120.400 0.008 0.000 2.450 30 D HA 0.137 4.777 4.640 0.000 0.000 0.247 30 D C 0.723 177.024 176.300 0.002 0.000 1.162 30 D CA 1.105 55.107 54.000 0.004 0.000 0.879 30 D CB 1.412 42.213 40.800 0.002 0.000 1.163 30 D HN 0.507 nan 8.370 nan 0.000 0.472 31 D N 1.531 121.931 120.400 0.000 0.000 3.169 31 D HA -0.272 4.368 4.640 0.000 0.000 0.230 31 D C 1.015 177.313 176.300 -0.003 0.000 0.992 31 D CA 1.153 55.151 54.000 -0.002 0.000 2.072 31 D CB -1.535 39.264 40.800 -0.001 0.000 1.268 31 D HN 0.363 nan 8.370 nan 0.000 0.574 32 L N 0.927 122.149 121.223 -0.002 0.000 2.261 32 L HA -0.090 4.250 4.340 0.000 0.000 0.216 32 L C 2.706 179.573 176.870 -0.007 0.000 1.114 32 L CA 1.676 56.514 54.840 -0.004 0.000 0.777 32 L CB -0.671 41.388 42.059 -0.000 0.000 0.910 32 L HN 0.346 nan 8.230 nan 0.000 0.440 33 K N 1.023 121.421 120.400 -0.003 0.000 2.000 33 K HA -0.262 4.058 4.320 0.000 0.000 0.218 33 K C 1.843 178.434 176.600 -0.015 0.000 1.053 33 K CA 2.365 58.648 56.287 -0.007 0.000 0.946 33 K CB -0.100 32.400 32.500 -0.001 0.000 0.723 33 K HN 0.348 nan 8.250 nan 0.000 0.446 34 N N 0.914 119.607 118.700 -0.012 0.000 2.223 34 N HA -0.153 4.587 4.740 0.000 0.000 0.185 34 N C 1.947 177.448 175.510 -0.016 0.000 1.016 34 N CA 1.116 54.158 53.050 -0.014 0.000 0.863 34 N CB -0.375 38.106 38.487 -0.011 0.000 0.983 34 N HN 0.272 nan 8.380 nan 0.000 0.429 35 L N 0.277 121.491 121.223 -0.014 0.000 2.201 35 L HA -0.009 4.332 4.340 0.000 0.000 0.212 35 L C 2.039 178.898 176.870 -0.020 0.000 1.105 35 L CA 0.622 55.453 54.840 -0.015 0.000 0.775 35 L CB -0.190 41.862 42.059 -0.012 0.000 0.913 35 L HN 0.077 nan 8.230 nan 0.000 0.440 36 I N -0.874 119.682 120.570 -0.024 0.000 2.235 36 I HA -0.280 3.890 4.170 0.000 0.000 0.241 36 I C 2.379 178.474 176.117 -0.038 0.000 1.085 36 I CA 0.892 62.172 61.300 -0.033 0.000 1.378 36 I CB -0.091 37.885 38.000 -0.040 0.000 1.076 36 I HN 0.136 nan 8.210 nan 0.000 0.415 37 L N 0.892 122.092 121.223 -0.038 0.000 1.978 37 L HA -0.354 3.986 4.340 0.000 0.000 0.218 37 L C 2.129 178.979 176.870 -0.033 0.000 1.075 37 L CA 2.008 56.825 54.840 -0.039 0.000 0.767 37 L CB -0.561 41.478 42.059 -0.034 0.000 0.890 37 L HN 0.342 nan 8.230 nan 0.000 0.434 38 N N -0.713 117.971 118.700 -0.027 0.000 2.588 38 N HA -0.171 4.569 4.740 0.000 0.000 0.190 38 N C 1.218 176.715 175.510 -0.023 0.000 1.094 38 N CA 0.870 53.906 53.050 -0.023 0.000 0.921 38 N CB 0.104 38.580 38.487 -0.019 0.000 0.959 38 N HN 0.563 nan 8.380 nan 0.000 0.448 39 K N 0.496 120.881 120.400 -0.025 0.000 2.214 39 K HA 0.082 4.402 4.320 0.000 0.000 0.201 39 K C 1.479 178.063 176.600 -0.027 0.000 1.049 39 K CA 0.207 56.480 56.287 -0.024 0.000 0.978 39 K CB 0.033 32.519 32.500 -0.024 0.000 0.842 39 K HN 0.075 nan 8.250 nan 0.000 0.474 40 E N 1.273 121.454 120.200 -0.032 0.000 2.072 40 E HA -0.081 4.269 4.350 0.000 0.000 0.191 40 E C 2.136 178.716 176.600 -0.034 0.000 0.985 40 E CA 0.771 57.150 56.400 -0.035 0.000 0.801 40 E CB 0.114 29.787 29.700 -0.045 0.000 0.750 40 E HN 0.137 nan 8.360 nan 0.000 0.452 41 I N 1.714 122.263 120.570 -0.035 0.000 2.094 41 I HA -0.241 3.929 4.170 0.000 0.000 0.234 41 I C 2.350 178.448 176.117 -0.031 0.000 1.063 41 I CA 0.949 62.228 61.300 -0.035 0.000 1.328 41 I CB -1.053 36.926 38.000 -0.034 0.000 1.058 41 I HN 0.092 nan 8.210 nan 0.000 0.400 42 I N 0.981 121.535 120.570 -0.027 0.000 3.241 42 I HA -0.058 4.112 4.170 0.000 0.000 0.280 42 I C 0.815 176.920 176.117 -0.021 0.000 1.320 42 I CA 0.551 61.837 61.300 -0.023 0.000 1.413 42 I CB -1.521 36.467 38.000 -0.020 0.000 1.060 42 I HN -0.099 nan 8.210 nan 0.000 0.500 43 V N 0.687 120.588 119.914 -0.021 0.000 2.732 43 V HA 0.191 4.311 4.120 0.000 0.000 0.310 43 V C 0.676 176.759 176.094 -0.019 0.000 1.053 43 V CA -0.819 61.470 62.300 -0.018 0.000 0.957 43 V CB 1.475 33.288 31.823 -0.017 0.000 1.018 43 V HN 0.217 nan 8.190 nan 0.000 0.452 44 T N 3.767 118.312 114.554 -0.016 0.000 2.328 44 T HA -0.116 4.234 4.350 0.000 0.000 0.214 44 T C 0.990 175.681 174.700 -0.015 0.000 1.138 44 T CA 0.354 62.446 62.100 -0.014 0.000 2.037 44 T CB -0.560 68.302 68.868 -0.010 0.000 1.069 44 T HN 0.491 nan 8.240 nan 0.000 0.439 45 R N 2.466 122.955 120.500 -0.019 0.000 3.385 45 R HA -0.002 4.338 4.340 0.000 0.000 0.236 45 R C -0.383 175.910 176.300 -0.012 0.000 1.663 45 R CA -0.061 56.026 56.100 -0.022 0.000 1.444 45 R CB -0.399 29.880 30.300 -0.035 0.000 1.218 45 R HN 0.642 nan 8.270 nan 0.000 0.575 46 D N 1.720 122.118 120.400 -0.004 0.000 2.671 46 D HA 0.014 4.654 4.640 0.000 0.000 0.228 46 D C -0.254 176.051 176.300 0.008 0.000 1.102 46 D CA 0.359 54.363 54.000 0.006 0.000 1.044 46 D CB 0.270 41.074 40.800 0.007 0.000 1.113 46 D HN -0.070 nan 8.370 nan 0.000 0.480 47 E N 2.028 122.234 120.200 0.010 0.000 2.489 47 E HA 0.157 4.507 4.350 0.000 0.000 0.232 47 E C 0.756 177.374 176.600 0.030 0.000 0.990 47 E CA -0.561 55.845 56.400 0.011 0.000 0.768 47 E CB 1.008 30.705 29.700 -0.005 0.000 1.270 47 E HN 0.109 nan 8.360 nan 0.000 0.423 48 I N 0.706 121.299 120.570 0.039 0.000 4.732 48 I HA -0.070 4.100 4.170 0.000 0.000 0.183 48 I C 1.566 177.733 176.117 0.083 0.000 0.976 48 I CA 0.276 61.611 61.300 0.058 0.000 1.451 48 I CB -0.580 37.449 38.000 0.048 0.000 1.312 48 I HN 0.290 nan 8.210 nan 0.000 0.434 49 D N 0.797 121.248 120.400 0.084 0.000 2.269 49 D HA -0.101 4.539 4.640 0.000 0.000 0.208 49 D C 1.929 178.299 176.300 0.117 0.000 0.963 49 D CA 0.502 54.576 54.000 0.123 0.000 0.864 49 D CB 0.066 40.912 40.800 0.076 0.000 0.936 49 D HN 0.363 nan 8.370 nan 0.000 0.505 50 K N 0.805 121.243 120.400 0.064 0.000 2.169 50 K HA -0.243 4.077 4.320 0.000 0.000 0.213 50 K C 2.196 178.809 176.600 0.021 0.000 1.050 50 K CA 1.282 57.590 56.287 0.034 0.000 0.935 50 K CB -0.414 32.097 32.500 0.019 0.000 0.722 50 K HN 0.262 nan 8.250 nan 0.000 0.468 51 I N -0.106 120.478 120.570 0.023 0.000 2.069 51 I HA -0.304 3.866 4.170 0.000 0.000 0.237 51 I C 2.250 178.324 176.117 -0.072 0.000 1.053 51 I CA 1.664 62.940 61.300 -0.040 0.000 1.311 51 I CB -0.504 37.466 38.000 -0.051 0.000 1.030 51 I HN 0.035 nan 8.210 nan 0.000 0.398 52 F N 1.239 121.163 119.950 -0.043 0.000 2.269 52 F HA -0.226 4.301 4.527 0.000 0.000 0.301 52 F C 2.094 177.837 175.800 -0.095 0.000 1.082 52 F CA 1.454 59.418 58.000 -0.059 0.000 1.360 52 F CB -0.301 38.683 39.000 -0.026 0.000 1.041 52 F HN 0.190 nan 8.300 nan 0.000 0.512 53 D N -0.059 120.388 120.400 0.079 0.000 2.106 53 D HA -0.140 4.500 4.640 0.000 0.000 0.203 53 D C 2.202 178.462 176.300 -0.065 0.000 0.977 53 D CA 0.657 54.663 54.000 0.010 0.000 0.844 53 D CB -1.076 39.734 40.800 0.017 0.000 1.002 53 D HN 0.171 nan 8.370 nan 0.000 0.461 54 L N 0.249 121.433 121.223 -0.064 0.000 2.386 54 L HA -0.276 4.064 4.340 0.000 0.000 0.220 54 L C 1.792 178.560 176.870 -0.170 0.000 1.115 54 L CA 1.311 56.095 54.840 -0.094 0.000 0.780 54 L CB -0.012 42.002 42.059 -0.076 0.000 0.902 54 L HN 0.034 nan 8.230 nan 0.000 0.442 55 A N -1.324 121.353 122.820 -0.237 0.000 2.085 55 A HA 0.129 4.449 4.320 0.000 0.000 0.208 55 A C 1.788 178.890 177.584 -0.803 0.000 1.191 55 A CA 0.207 51.980 52.037 -0.441 0.000 0.799 55 A CB -0.021 18.713 19.000 -0.443 0.000 0.877 55 A HN 0.336 nan 8.150 nan 0.000 0.473 56 I N -0.706 119.584 120.570 -0.467 0.000 3.419 56 I HA 0.047 4.217 4.170 0.000 0.000 0.286 56 I C 1.863 177.859 176.117 -0.203 0.000 1.268 56 I CA 1.054 62.118 61.300 -0.393 0.000 1.414 56 I CB -0.702 37.273 38.000 -0.043 0.000 1.074 56 I HN 0.167 nan 8.210 nan 0.000 0.457 57 K N 1.488 121.778 120.400 -0.183 0.000 2.166 57 K HA -0.003 4.317 4.320 0.000 0.000 0.201 57 K C 1.873 178.408 176.600 -0.108 0.000 1.052 57 K CA 0.558 56.789 56.287 -0.094 0.000 0.969 57 K CB 0.046 32.507 32.500 -0.066 0.000 0.761 57 K HN 0.116 nan 8.250 nan 0.000 0.459 58 E N -0.709 119.366 120.200 -0.209 0.000 2.236 58 E HA -0.269 4.081 4.350 0.000 0.000 0.205 58 E C 1.384 177.983 176.600 -0.002 0.000 1.028 58 E CA 1.706 58.003 56.400 -0.171 0.000 0.827 58 E CB -0.090 29.443 29.700 -0.278 0.000 0.735 58 E HN 0.498 nan 8.360 nan 0.000 0.470 59 Y N -0.533 119.767 120.300 -0.000 0.000 2.205 59 Y HA -0.132 4.418 4.550 0.000 0.000 0.292 59 Y C 3.047 178.949 175.900 0.003 0.000 1.119 59 Y CA 0.253 58.355 58.100 0.003 0.000 1.117 59 Y CB -0.381 38.086 38.460 0.012 0.000 1.037 59 Y HN 0.080 nan 8.280 nan 0.000 0.510 60 S N 0.759 116.555 115.700 0.160 0.000 2.365 60 S HA -0.300 4.170 4.470 0.000 0.000 0.221 60 S C 1.688 176.324 174.600 0.060 0.000 1.037 60 S CA 1.887 60.144 58.200 0.096 0.000 1.060 60 S CB -0.784 62.456 63.200 0.067 0.000 0.974 60 S HN 0.468 nan 8.310 nan 0.000 0.427 61 E N 1.307 121.531 120.200 0.041 0.000 2.118 61 E HA -0.022 4.328 4.350 0.000 0.000 0.195 61 E C 2.053 178.669 176.600 0.027 0.000 0.992 61 E CA 0.941 57.356 56.400 0.026 0.000 0.804 61 E CB -0.816 28.892 29.700 0.014 0.000 0.741 61 E HN 0.741 nan 8.360 nan 0.000 0.458 62 G N 0.389 109.211 108.800 0.037 0.000 2.740 62 G HA2 -0.127 3.833 3.960 0.000 0.000 0.208 62 G HA3 -0.127 3.833 3.960 0.000 0.000 0.208 62 G C 0.325 175.243 174.900 0.031 0.000 1.148 62 G CA -0.022 45.098 45.100 0.034 0.000 0.795 62 G HN 0.147 nan 8.290 nan 0.000 0.526 63 L N 0.451 121.694 121.223 0.034 0.000 2.335 63 L HA 0.745 5.085 4.340 0.000 0.000 0.268 63 L C -1.028 175.853 176.870 0.018 0.000 1.037 63 L CA -0.550 54.306 54.840 0.026 0.000 0.895 63 L CB 0.547 42.627 42.059 0.035 0.000 1.266 63 L HN -0.063 nan 8.230 nan 0.000 0.439 64 I N 3.527 124.103 120.570 0.011 0.000 2.908 64 I HA 0.863 5.033 4.170 0.000 0.000 0.300 64 I C -0.771 175.347 176.117 0.001 0.000 1.385 64 I CA -0.310 60.993 61.300 0.006 0.000 1.004 64 I CB 2.299 40.302 38.000 0.004 0.000 1.309 64 I HN 0.595 nan 8.210 nan 0.000 0.449 65 A N 3.645 126.465 122.820 -0.000 0.000 2.511 65 A HA 0.972 5.293 4.320 0.000 0.000 0.293 65 A C -2.853 174.730 177.584 -0.002 0.000 1.098 65 A CA -0.630 51.406 52.037 -0.002 0.000 0.643 65 A CB 0.770 19.770 19.000 0.000 0.000 1.302 65 A HN 0.545 nan 8.150 nan 0.000 0.446 66 P HA 0.882 nan 4.420 nan 0.000 0.352 66 P C 0.020 177.320 177.300 0.000 0.000 1.073 66 P CA 0.452 63.551 63.100 -0.000 0.000 0.759 66 P CB 1.014 32.713 31.700 -0.002 0.000 1.421 67 G N -0.741 108.059 108.800 0.000 0.000 3.034 67 G HA2 0.230 4.190 3.960 0.000 0.000 0.222 67 G HA3 0.230 4.190 3.960 0.000 0.000 0.222 67 G C -0.449 174.451 174.900 -0.001 0.000 0.980 67 G CA 0.163 45.262 45.100 -0.001 0.000 1.008 67 G HN 0.871 nan 8.290 nan 0.000 0.632 68 E N -1.037 119.163 120.200 0.001 0.000 2.460 68 E HA 0.748 5.098 4.350 0.000 0.000 0.277 68 E C -0.192 176.410 176.600 0.003 0.000 1.010 68 E CA -0.757 55.644 56.400 0.002 0.000 0.838 68 E CB 1.167 30.870 29.700 0.006 0.000 1.448 68 E HN 0.807 nan 8.360 nan 0.000 0.462 69 A N 2.041 124.863 122.820 0.003 0.000 2.922 69 A HA 0.255 4.575 4.320 0.000 0.000 0.298 69 A C 1.135 178.726 177.584 0.013 0.000 1.588 69 A CA -0.593 51.446 52.037 0.004 0.000 1.288 69 A CB -0.791 18.207 19.000 -0.002 0.000 1.130 69 A HN 0.552 nan 8.150 nan 0.000 0.557 70 I N 1.289 121.871 120.570 0.020 0.000 2.286 70 I HA -0.104 4.066 4.170 0.000 0.000 0.248 70 I C 1.963 178.100 176.117 0.034 0.000 1.115 70 I CA 1.445 62.769 61.300 0.040 0.000 1.392 70 I CB -2.286 35.739 38.000 0.042 0.000 1.065 70 I HN 0.417 nan 8.210 nan 0.000 0.418 71 G N 2.452 111.261 108.800 0.014 0.000 2.816 71 G HA2 -0.362 3.598 3.960 0.000 0.000 0.229 71 G HA3 -0.362 3.598 3.960 0.000 0.000 0.229 71 G C 1.536 176.436 174.900 -0.001 0.000 1.158 71 G CA 2.365 47.466 45.100 0.002 0.000 0.761 71 G HN 0.478 nan 8.290 nan 0.000 0.636 72 I N 0.803 121.372 120.570 -0.002 0.000 2.235 72 I HA -0.034 4.136 4.170 0.000 0.000 0.241 72 I C 2.945 179.056 176.117 -0.010 0.000 1.085 72 I CA 1.137 62.431 61.300 -0.011 0.000 1.378 72 I CB -0.845 37.148 38.000 -0.012 0.000 1.076 72 I HN 0.195 nan 8.210 nan 0.000 0.415 73 V N -0.120 119.799 119.914 0.008 0.000 2.867 73 V HA -0.127 3.993 4.120 0.000 0.000 0.260 73 V C 2.331 178.417 176.094 -0.013 0.000 1.099 73 V CA 1.345 63.646 62.300 0.002 0.000 1.122 73 V CB -1.297 30.554 31.823 0.047 0.000 0.708 73 V HN 0.305 nan 8.190 nan 0.000 0.490 74 A N 1.320 124.180 122.820 0.066 0.000 1.821 74 A HA 0.084 4.404 4.320 0.000 0.000 0.215 74 A C 2.639 180.197 177.584 -0.044 0.000 1.216 74 A CA 2.593 54.684 52.037 0.090 0.000 0.615 74 A CB -1.618 17.439 19.000 0.095 0.000 0.862 74 A HN 1.121 nan 8.150 nan 0.000 0.450 75 A N -1.185 121.621 122.820 -0.023 0.000 1.915 75 A HA -0.352 3.968 4.320 0.000 0.000 0.220 75 A C 2.220 179.766 177.584 -0.063 0.000 1.198 75 A CA 2.499 54.514 52.037 -0.037 0.000 0.647 75 A CB -0.834 18.148 19.000 -0.030 0.000 0.825 75 A HN 0.721 nan 8.150 nan 0.000 0.456 76 Q N -0.762 118.993 119.800 -0.075 0.000 1.990 76 Q HA -0.116 4.225 4.340 0.000 0.000 0.200 76 Q C 2.307 178.233 176.000 -0.123 0.000 0.980 76 Q CA 1.800 57.556 55.803 -0.078 0.000 0.832 76 Q CB -0.112 28.590 28.738 -0.060 0.000 0.897 76 Q HN 0.661 nan 8.270 nan 0.000 0.427 77 S N -0.526 115.040 115.700 -0.224 0.000 2.469 77 S HA -0.082 4.388 4.470 0.000 0.000 0.238 77 S C 1.666 176.109 174.600 -0.262 0.000 0.998 77 S CA 0.697 58.698 58.200 -0.331 0.000 0.957 77 S CB 0.146 62.868 63.200 -0.797 0.000 0.764 77 S HN 0.173 nan 8.310 nan 0.000 0.514 78 V N 0.870 120.675 119.914 -0.183 0.000 2.795 78 V HA 0.102 4.222 4.120 0.000 0.000 0.243 78 V C 2.425 178.487 176.094 -0.053 0.000 1.069 78 V CA 1.379 63.625 62.300 -0.089 0.000 1.089 78 V CB -0.683 31.112 31.823 -0.047 0.000 0.756 78 V HN 0.517 nan 8.190 nan 0.000 0.471 79 G N -0.733 108.037 108.800 -0.050 0.000 2.418 79 G HA2 -0.252 3.708 3.960 0.000 0.000 0.217 79 G HA3 -0.252 3.708 3.960 0.000 0.000 0.217 79 G C 1.457 176.338 174.900 -0.031 0.000 1.158 79 G CA 0.855 45.937 45.100 -0.031 0.000 0.771 79 G HN 0.414 nan 8.290 nan 0.000 0.545 80 E N 1.196 121.369 120.200 -0.044 0.000 2.068 80 E HA -0.167 4.184 4.350 0.000 0.000 0.207 80 E C 0.067 176.651 176.600 -0.027 0.000 1.032 80 E CA 1.918 58.296 56.400 -0.037 0.000 0.839 80 E CB -0.902 28.768 29.700 -0.049 0.000 0.758 80 E HN 0.345 nan 8.360 nan 0.000 0.457 81 P HA 0.042 nan 4.420 nan 0.000 0.231 81 P C 1.271 178.564 177.300 -0.011 0.000 1.168 81 P CA 1.201 64.291 63.100 -0.017 0.000 0.779 81 P CB -0.296 31.394 31.700 -0.016 0.000 0.844 82 G N 0.995 109.787 108.800 -0.013 0.000 2.599 82 G HA2 -0.345 3.615 3.960 0.000 0.000 0.219 82 G HA3 -0.345 3.615 3.960 0.000 0.000 0.219 82 G C 1.555 176.452 174.900 -0.005 0.000 1.193 82 G CA 2.069 47.165 45.100 -0.007 0.000 0.778 82 G HN 0.407 nan 8.290 nan 0.000 0.589 83 T N -1.894 112.657 114.554 -0.006 0.000 3.228 83 T HA 0.096 4.446 4.350 0.000 0.000 0.261 83 T C 1.894 176.592 174.700 -0.004 0.000 1.171 83 T CA 1.361 63.459 62.100 -0.004 0.000 1.056 83 T CB 0.028 68.893 68.868 -0.005 0.000 0.938 83 T HN 0.296 nan 8.240 nan 0.000 0.539 84 Q N -0.158 119.639 119.800 -0.004 0.000 2.378 84 Q HA 0.327 4.667 4.340 0.000 0.000 0.229 84 Q C 0.278 176.277 176.000 -0.002 0.000 0.882 84 Q CA 0.334 56.135 55.803 -0.003 0.000 0.936 84 Q CB 0.405 29.141 28.738 -0.004 0.000 1.092 84 Q HN 0.655 nan 8.270 nan 0.000 0.535 85 M N 0.045 119.644 119.600 -0.001 0.000 2.233 85 M HA 0.334 4.814 4.480 0.000 0.000 0.355 85 M C -0.066 176.234 176.300 0.000 0.000 1.191 85 M CA 0.222 55.522 55.300 0.000 0.000 1.101 85 M CB 1.789 34.389 32.600 0.001 0.000 1.592 85 M HN -0.295 nan 8.290 nan 0.000 0.461 103 G N 1.854 110.655 108.800 0.002 0.000 2.621 103 G HA2 0.539 4.499 3.960 0.000 0.000 0.271 103 G HA3 0.539 4.499 3.960 0.000 0.000 0.271 103 G C 0.417 175.319 174.900 0.003 0.000 1.236 103 G CA 0.495 45.597 45.100 0.003 0.000 0.958 103 G HN 1.038 nan 8.290 nan 0.000 0.512 104 L N -2.285 118.940 121.223 0.003 0.000 1.956 104 L HA -0.139 4.201 4.340 0.000 0.000 0.499 104 L C -1.077 175.795 176.870 0.004 0.000 0.718 104 L CA 1.138 55.980 54.840 0.003 0.000 3.249 104 L CB -1.252 40.809 42.059 0.002 0.000 0.660 104 L HN 0.546 nan 8.230 nan 0.000 0.777 105 P HA -0.039 nan 4.420 nan 0.000 0.230 105 P C 1.223 178.526 177.300 0.004 0.000 1.168 105 P CA 1.311 64.413 63.100 0.003 0.000 0.793 105 P CB -0.103 31.598 31.700 0.002 0.000 0.851 106 R N 0.901 121.403 120.500 0.003 0.000 2.070 106 R HA -0.030 4.310 4.340 0.000 0.000 0.227 106 R C 2.498 178.801 176.300 0.005 0.000 1.147 106 R CA 1.244 57.345 56.100 0.003 0.000 0.924 106 R CB -1.674 28.628 30.300 0.002 0.000 0.827 106 R HN -0.003 nan 8.270 nan 0.000 0.431 107 L N 0.370 121.597 121.223 0.005 0.000 2.082 107 L HA -0.312 4.028 4.340 0.000 0.000 0.223 107 L C 2.019 178.894 176.870 0.009 0.000 1.086 107 L CA 1.827 56.671 54.840 0.007 0.000 0.793 107 L CB -0.410 41.653 42.059 0.007 0.000 0.896 107 L HN 0.358 nan 8.230 nan 0.000 0.441 108 I N -0.385 120.191 120.570 0.009 0.000 2.127 108 I HA -0.316 3.854 4.170 0.000 0.000 0.241 108 I C 2.405 178.530 176.117 0.013 0.000 1.075 108 I CA 1.615 62.922 61.300 0.012 0.000 1.334 108 I CB -1.408 36.599 38.000 0.011 0.000 1.040 108 I HN 0.410 nan 8.210 nan 0.000 0.405 109 E N 0.567 120.773 120.200 0.010 0.000 2.136 109 E HA -0.262 4.088 4.350 0.000 0.000 0.202 109 E C 2.117 178.723 176.600 0.010 0.000 1.019 109 E CA 1.622 58.028 56.400 0.009 0.000 0.819 109 E CB -0.178 29.525 29.700 0.005 0.000 0.739 109 E HN 0.459 nan 8.360 nan 0.000 0.458 110 I N 0.223 120.798 120.570 0.009 0.000 3.793 110 I HA -0.095 4.075 4.170 0.000 0.000 0.315 110 I C 1.293 177.417 176.117 0.012 0.000 1.275 110 I CA 0.078 61.383 61.300 0.008 0.000 1.214 110 I CB 0.604 38.607 38.000 0.005 0.000 1.018 110 I HN -0.092 nan 8.210 nan 0.000 0.439 111 V N -0.176 119.747 119.914 0.015 0.000 3.235 111 V HA -0.003 4.117 4.120 0.000 0.000 0.259 111 V C 1.267 177.376 176.094 0.024 0.000 1.133 111 V CA 0.876 63.187 62.300 0.019 0.000 1.128 111 V CB -0.659 31.175 31.823 0.020 0.000 0.757 111 V HN 0.324 nan 8.190 nan 0.000 0.469 112 D N -0.066 120.349 120.400 0.025 0.000 2.685 112 D HA 0.637 5.277 4.640 0.000 0.000 0.254 112 D C 1.264 177.578 176.300 0.023 0.000 1.414 112 D CA 1.223 55.241 54.000 0.030 0.000 1.145 112 D CB 0.565 41.384 40.800 0.032 0.000 0.941 112 D HN 0.322 nan 8.370 nan 0.000 0.250 113 A N -0.153 122.678 122.820 0.018 0.000 3.569 113 A HA 0.023 4.343 4.320 0.000 0.000 0.110 113 A C -0.761 176.829 177.584 0.010 0.000 1.298 113 A CA 0.630 52.673 52.037 0.011 0.000 1.175 113 A CB -1.156 17.849 19.000 0.008 0.000 0.815 113 A HN 0.424 nan 8.150 nan 0.000 0.392 114 K N -0.896 119.511 120.400 0.012 0.000 7.036 114 K HA -0.172 4.148 4.320 0.000 0.000 0.759 114 K C -0.290 176.312 176.600 0.002 0.000 2.417 114 K CA 1.161 57.454 56.287 0.010 0.000 1.750 114 K CB -0.220 32.288 32.500 0.013 0.000 1.984 114 K HN 1.207 nan 8.250 nan 0.000 0.300 115 K N 2.938 123.337 120.400 -0.001 0.000 3.532 115 K HA -0.079 4.241 4.320 0.000 0.000 0.237 115 K C -0.803 175.792 176.600 -0.007 0.000 0.484 115 K CA 1.287 57.570 56.287 -0.007 0.000 0.858 115 K CB -0.646 31.850 32.500 -0.007 0.000 0.795 115 K HN 0.519 nan 8.250 nan 0.000 0.396 116 V N -1.365 118.546 119.914 -0.005 0.000 2.928 116 V HA 0.309 4.429 4.120 0.000 0.000 0.257 116 V C -2.907 173.185 176.094 -0.004 0.000 1.105 116 V CA -1.708 60.590 62.300 -0.004 0.000 0.939 116 V CB 1.115 32.937 31.823 -0.001 0.000 1.058 116 V HN 0.072 nan 8.190 nan 0.000 0.495 117 P HA 0.444 nan 4.420 nan 0.000 0.296 117 P C 0.008 177.306 177.300 -0.004 0.000 1.306 117 P CA 0.099 63.196 63.100 -0.005 0.000 0.818 117 P CB 1.966 33.660 31.700 -0.009 0.000 0.969 118 S N 2.185 117.884 115.700 -0.002 0.000 2.531 118 S HA 0.220 4.690 4.470 0.000 0.000 0.279 118 S C 0.119 174.718 174.600 -0.002 0.000 1.305 118 S CA 0.684 58.883 58.200 -0.001 0.000 1.058 118 S CB -1.027 62.173 63.200 -0.000 0.000 0.899 118 S HN 0.621 nan 8.310 nan 0.000 0.493 119 T N 3.514 118.066 114.554 -0.002 0.000 4.393 119 T HA -0.083 4.267 4.350 0.000 0.000 0.334 119 T C -2.766 171.930 174.700 -0.006 0.000 0.761 119 T CA -0.042 62.056 62.100 -0.003 0.000 1.979 119 T CB -2.056 66.810 68.868 -0.003 0.000 1.898 119 T HN 0.561 nan 8.240 nan 0.000 0.941 120 P HA 0.481 nan 4.420 nan 0.000 0.271 120 P C -0.108 177.185 177.300 -0.012 0.000 1.220 120 P CA 0.036 63.130 63.100 -0.010 0.000 0.768 120 P CB 0.451 32.146 31.700 -0.008 0.000 0.848 121 M N 3.437 123.026 119.600 -0.018 0.000 1.949 121 M HA 0.288 4.768 4.480 0.000 0.000 0.234 121 M C -0.713 175.569 176.300 -0.031 0.000 0.855 121 M CA -0.151 55.137 55.300 -0.019 0.000 0.800 121 M CB 0.595 33.187 32.600 -0.014 0.000 1.697 121 M HN 0.248 nan 8.290 nan 0.000 0.357 122 M N 1.433 121.011 119.600 -0.036 0.000 2.274 122 M HA 0.530 5.010 4.480 0.000 0.000 0.344 122 M C 0.419 176.683 176.300 -0.060 0.000 1.161 122 M CA -0.267 55.001 55.300 -0.054 0.000 1.126 122 M CB 1.049 33.619 32.600 -0.051 0.000 1.522 122 M HN 0.463 nan 8.290 nan 0.000 0.461 123 T N 0.018 114.513 114.554 -0.098 0.000 2.876 123 T HA 0.819 5.169 4.350 0.000 0.000 0.289 123 T C -0.747 173.815 174.700 -0.231 0.000 1.014 123 T CA -0.777 61.248 62.100 -0.126 0.000 0.986 123 T CB 1.224 70.027 68.868 -0.109 0.000 1.021 123 T HN 0.450 nan 8.240 nan 0.000 0.458 124 I N 2.298 122.757 120.570 -0.184 0.000 2.545 124 I HA 0.440 4.610 4.170 0.000 0.000 0.292 124 I C -0.683 175.390 176.117 -0.073 0.000 1.040 124 I CA -0.877 60.311 61.300 -0.186 0.000 1.068 124 I CB 1.824 39.793 38.000 -0.052 0.000 1.251 124 I HN 0.714 nan 8.210 nan 0.000 0.424 125 Y N 4.573 124.902 120.300 0.048 0.000 2.374 125 Y HA 0.621 5.171 4.550 0.000 0.000 0.322 125 Y C 0.077 176.011 175.900 0.056 0.000 1.275 125 Y CA -1.187 56.943 58.100 0.051 0.000 1.307 125 Y CB 0.982 39.470 38.460 0.046 0.000 1.282 125 Y HN 0.227 nan 8.280 nan 0.000 0.509 126 L N 0.763 122.131 121.223 0.241 0.000 2.375 126 L HA 0.264 4.604 4.340 0.000 0.000 0.268 126 L C 1.100 178.051 176.870 0.135 0.000 1.058 126 L CA -0.646 54.290 54.840 0.159 0.000 0.803 126 L CB 1.341 43.489 42.059 0.149 0.000 1.212 126 L HN 0.906 nan 8.230 nan 0.000 0.451 127 T N -0.704 113.924 114.554 0.124 0.000 1.824 127 T HA -0.385 3.965 4.350 0.000 0.000 0.134 127 T C 0.621 175.378 174.700 0.096 0.000 1.870 127 T CA 2.112 64.283 62.100 0.118 0.000 0.887 127 T CB -0.420 68.549 68.868 0.168 0.000 0.796 127 T HN 0.942 nan 8.240 nan 0.000 0.404 128 D N -1.922 118.533 120.400 0.092 0.000 2.085 128 D HA 0.026 4.667 4.640 0.000 0.000 0.083 128 D C 1.687 178.017 176.300 0.050 0.000 1.492 128 D CA 0.264 54.299 54.000 0.058 0.000 1.029 128 D CB -0.543 40.276 40.800 0.032 0.000 2.898 128 D HN 0.396 nan 8.370 nan 0.000 0.207 129 E N 0.004 120.220 120.200 0.027 0.000 2.102 129 E HA -0.000 4.350 4.350 0.000 0.000 0.190 129 E C 0.335 177.004 176.600 0.115 0.000 0.971 129 E CA 0.114 56.523 56.400 0.015 0.000 0.821 129 E CB 0.179 29.828 29.700 -0.085 0.000 0.777 129 E HN 0.343 nan 8.360 nan 0.000 0.460 130 Y N 1.227 121.542 120.300 0.024 0.000 2.758 130 Y HA 0.002 4.552 4.550 0.000 0.000 0.351 130 Y C 1.415 177.336 175.900 0.034 0.000 1.214 130 Y CA -0.007 58.106 58.100 0.021 0.000 1.983 130 Y CB 0.171 38.638 38.460 0.012 0.000 2.062 130 Y HN -0.039 nan 8.280 nan 0.000 0.416 131 K N 0.826 121.356 120.400 0.216 0.000 2.517 131 K HA 0.042 4.362 4.320 0.000 0.000 0.210 131 K C 1.856 178.589 176.600 0.222 0.000 1.166 131 K CA -0.074 56.317 56.287 0.173 0.000 1.030 131 K CB 0.494 33.078 32.500 0.141 0.000 0.974 131 K HN 0.337 nan 8.250 nan 0.000 0.585 132 R N 0.354 120.973 120.500 0.199 0.000 2.282 132 R HA 0.099 4.440 4.340 0.000 0.000 0.195 132 R C -0.870 175.509 176.300 0.132 0.000 0.909 132 R CA 0.275 56.528 56.100 0.255 0.000 1.039 132 R CB 0.211 30.618 30.300 0.179 0.000 1.015 132 R HN 0.007 nan 8.270 nan 0.000 0.513 133 D N 1.378 121.721 120.400 -0.095 0.000 2.192 133 D HA 0.246 4.886 4.640 0.000 0.000 0.246 133 D C 0.269 176.253 176.300 -0.528 0.000 1.042 133 D CA -0.628 53.206 54.000 -0.277 0.000 0.847 133 D CB 2.030 42.718 40.800 -0.187 0.000 1.186 133 D HN -0.050 nan 8.370 nan 0.000 0.461 134 R N 0.810 120.941 120.500 -0.616 0.000 2.237 134 R HA -0.098 4.242 4.340 0.000 0.000 0.219 134 R C 0.412 176.526 176.300 -0.311 0.000 1.080 134 R CA 1.175 56.939 56.100 -0.561 0.000 0.995 134 R CB 0.131 30.194 30.300 -0.395 0.000 0.875 134 R HN 0.473 nan 8.270 nan 0.000 0.462 135 D N 0.026 120.265 120.400 -0.268 0.000 2.183 135 D HA -0.075 4.565 4.640 0.000 0.000 0.205 135 D C 0.964 177.123 176.300 -0.235 0.000 0.962 135 D CA 0.656 54.529 54.000 -0.212 0.000 0.849 135 D CB 0.078 40.761 40.800 -0.195 0.000 0.978 135 D HN -0.121 nan 8.370 nan 0.000 0.488 136 K N 0.429 120.640 120.400 -0.316 0.000 2.632 136 K HA 0.266 4.586 4.320 0.000 0.000 0.196 136 K C 0.607 177.097 176.600 -0.183 0.000 1.023 136 K CA 0.132 56.198 56.287 -0.368 0.000 1.098 136 K CB 0.390 32.523 32.500 -0.612 0.000 0.862 136 K HN 0.220 nan 8.250 nan 0.000 0.504 137 A N -0.441 122.293 122.820 -0.144 0.000 1.690 137 A HA 0.168 4.488 4.320 0.000 0.000 0.213 137 A C 1.740 179.286 177.584 -0.062 0.000 1.785 137 A CA -0.283 51.712 52.037 -0.071 0.000 1.230 137 A CB -0.208 18.761 19.000 -0.051 0.000 1.175 137 A HN 0.131 nan 8.150 nan 0.000 0.468 138 L N 0.793 121.966 121.223 -0.083 0.000 2.127 138 L HA -0.164 4.176 4.340 0.000 0.000 0.211 138 L C 2.112 178.946 176.870 -0.060 0.000 1.089 138 L CA 1.527 56.327 54.840 -0.066 0.000 0.757 138 L CB -0.314 41.702 42.059 -0.073 0.000 0.899 138 L HN 0.487 nan 8.230 nan 0.000 0.434 139 E N -0.853 119.305 120.200 -0.069 0.000 2.472 139 E HA -0.126 4.224 4.350 0.000 0.000 0.200 139 E C 1.792 178.372 176.600 -0.032 0.000 1.046 139 E CA 0.684 57.052 56.400 -0.053 0.000 0.871 139 E CB 0.224 29.884 29.700 -0.066 0.000 0.806 139 E HN 0.405 nan 8.360 nan 0.000 0.533 140 V N -0.445 119.452 119.914 -0.029 0.000 3.212 140 V HA 0.120 4.240 4.120 0.000 0.000 0.244 140 V C 2.003 178.084 176.094 -0.022 0.000 1.151 140 V CA 0.917 63.211 62.300 -0.009 0.000 1.119 140 V CB 0.278 32.105 31.823 0.007 0.000 0.838 140 V HN 0.191 nan 8.190 nan 0.000 0.470 141 A N 0.438 123.235 122.820 -0.038 0.000 2.119 141 A HA -0.093 4.227 4.320 0.000 0.000 0.217 141 A C 2.323 179.854 177.584 -0.087 0.000 1.153 141 A CA 1.228 53.227 52.037 -0.063 0.000 0.692 141 A CB -0.378 18.591 19.000 -0.051 0.000 0.799 141 A HN 0.474 nan 8.150 nan 0.000 0.458 142 R N -0.281 120.182 120.500 -0.061 0.000 2.093 142 R HA -0.001 4.339 4.340 0.000 0.000 0.224 142 R C 1.909 178.183 176.300 -0.044 0.000 1.101 142 R CA 1.046 57.113 56.100 -0.055 0.000 0.979 142 R CB -0.160 30.119 30.300 -0.035 0.000 0.877 142 R HN 0.377 nan 8.270 nan 0.000 0.441 143 K N 0.638 121.027 120.400 -0.019 0.000 2.103 143 K HA -0.139 4.181 4.320 0.000 0.000 0.207 143 K C 1.569 178.191 176.600 0.036 0.000 1.048 143 K CA 1.119 57.427 56.287 0.034 0.000 0.930 143 K CB -0.137 32.394 32.500 0.052 0.000 0.716 143 K HN 0.134 nan 8.250 nan 0.000 0.444 144 L N 0.125 121.260 121.223 -0.147 0.000 2.635 144 L HA 0.019 4.359 4.340 0.000 0.000 0.144 144 L C 0.951 177.268 176.870 -0.922 0.000 1.632 144 L CA -0.265 54.206 54.840 -0.615 0.000 2.943 144 L CB -0.415 41.408 42.059 -0.394 0.000 3.002 144 L HN 0.143 nan 8.230 nan 0.000 0.812 145 E N -0.117 119.618 120.200 -0.774 0.000 2.325 145 E HA -0.264 4.086 4.350 0.000 0.000 0.232 145 E C -0.731 175.690 176.600 -0.298 0.000 1.276 145 E CA 0.291 56.442 56.400 -0.415 0.000 0.717 145 E CB -1.323 28.250 29.700 -0.210 0.000 1.192 145 E HN 0.327 nan 8.360 nan 0.000 0.380 146 Y N 0.739 121.040 120.300 0.001 0.000 2.703 146 Y HA -0.110 4.440 4.550 0.000 0.000 0.341 146 Y C 1.400 177.301 175.900 0.002 0.000 1.186 146 Y CA 0.463 58.565 58.100 0.002 0.000 1.932 146 Y CB -0.996 37.466 38.460 0.003 0.000 1.887 146 Y HN -0.068 nan 8.280 nan 0.000 0.399 147 T N 0.707 115.306 114.554 0.076 0.000 2.908 147 T HA 0.132 4.482 4.350 0.000 0.000 0.325 147 T C 0.273 175.008 174.700 0.058 0.000 1.092 147 T CA -0.367 61.761 62.100 0.046 0.000 1.125 147 T CB 1.020 69.900 68.868 0.020 0.000 1.016 147 T HN 0.459 nan 8.240 nan 0.000 0.550 148 K N 0.268 120.693 120.400 0.040 0.000 2.349 148 K HA 0.535 4.855 4.320 0.000 0.000 0.243 148 K C 1.129 177.742 176.600 0.022 0.000 1.058 148 K CA -1.015 55.293 56.287 0.035 0.000 0.871 148 K CB 1.185 33.706 32.500 0.035 0.000 1.337 148 K HN 0.269 nan 8.250 nan 0.000 0.469 149 I N 1.489 122.070 120.570 0.018 0.000 2.163 149 I HA -0.250 3.920 4.170 0.000 0.000 0.243 149 I C 1.874 177.997 176.117 0.009 0.000 1.085 149 I CA 1.637 62.943 61.300 0.011 0.000 1.347 149 I CB -0.166 37.837 38.000 0.006 0.000 1.044 149 I HN 0.652 nan 8.210 nan 0.000 0.408 150 E N 0.423 120.630 120.200 0.011 0.000 2.187 150 E HA -0.256 4.094 4.350 0.000 0.000 0.199 150 E C 1.397 178.002 176.600 0.009 0.000 1.004 150 E CA 1.347 57.753 56.400 0.010 0.000 0.813 150 E CB -0.134 29.574 29.700 0.013 0.000 0.736 150 E HN 0.508 nan 8.360 nan 0.000 0.468 151 N N -0.775 117.931 118.700 0.010 0.000 2.461 151 N HA -0.047 4.693 4.740 0.000 0.000 0.188 151 N C 0.717 176.230 175.510 0.004 0.000 1.134 151 N CA 0.292 53.346 53.050 0.007 0.000 0.878 151 N CB 0.991 39.484 38.487 0.010 0.000 0.972 151 N HN -0.011 nan 8.380 nan 0.000 0.456 152 V N -0.430 119.487 119.914 0.005 0.000 3.337 152 V HA 0.279 4.399 4.120 0.000 0.000 0.307 152 V C -0.625 175.470 176.094 0.002 0.000 1.505 152 V CA -0.212 62.089 62.300 0.003 0.000 1.072 152 V CB 0.641 32.466 31.823 0.004 0.000 0.929 152 V HN -0.053 nan 8.190 nan 0.000 0.455 153 V N 1.127 121.042 119.914 0.002 0.000 2.487 153 V HA 0.537 4.657 4.120 0.000 0.000 0.298 153 V C 1.043 177.138 176.094 0.002 0.000 1.028 153 V CA 0.676 62.977 62.300 0.002 0.000 0.860 153 V CB 2.207 34.031 31.823 0.001 0.000 0.991 153 V HN 0.432 nan 8.190 nan 0.000 0.427 154 S N 3.780 119.481 115.700 0.001 0.000 2.575 154 S HA 0.313 4.783 4.470 0.000 0.000 0.215 154 S C 0.440 175.041 174.600 0.002 0.000 0.966 154 S CA 0.305 58.506 58.200 0.001 0.000 0.911 154 S CB -0.187 63.013 63.200 0.001 0.000 0.780 154 S HN 1.730 nan 8.310 nan 0.000 0.514 155 S N -0.873 114.828 115.700 0.003 0.000 2.622 155 S HA 0.558 5.028 4.470 0.000 0.000 0.275 155 S C -1.045 173.558 174.600 0.004 0.000 1.112 155 S CA -0.529 57.673 58.200 0.004 0.000 0.837 155 S CB 1.256 64.458 63.200 0.004 0.000 1.082 155 S HN 0.132 nan 8.310 nan 0.000 0.456 156 T N 1.219 115.777 114.554 0.007 0.000 2.901 156 T HA 0.867 5.217 4.350 0.000 0.000 0.293 156 T C -1.228 173.475 174.700 0.006 0.000 1.084 156 T CA -0.248 61.855 62.100 0.005 0.000 1.008 156 T CB 1.623 70.495 68.868 0.007 0.000 1.170 156 T HN 1.331 nan 8.240 nan 0.000 0.509 157 S N 2.315 118.015 115.700 -0.000 0.000 2.526 157 S HA 0.742 5.212 4.470 0.000 0.000 0.293 157 S C -1.138 173.456 174.600 -0.010 0.000 1.092 157 S CA -0.925 57.274 58.200 -0.001 0.000 0.980 157 S CB 1.267 64.465 63.200 -0.004 0.000 1.048 157 S HN 0.551 nan 8.310 nan 0.000 0.483 158 I N 2.060 122.624 120.570 -0.009 0.000 2.378 158 I HA 0.392 4.562 4.170 0.000 0.000 0.291 158 I C -0.649 175.448 176.117 -0.033 0.000 0.992 158 I CA -0.320 60.963 61.300 -0.029 0.000 1.154 158 I CB 1.753 39.737 38.000 -0.027 0.000 1.315 158 I HN 0.765 nan 8.210 nan 0.000 0.448 159 D N 7.127 127.497 120.400 -0.049 0.000 2.454 159 D HA 0.256 4.896 4.640 0.000 0.000 0.225 159 D C 1.414 177.671 176.300 -0.072 0.000 1.081 159 D CA -0.381 53.589 54.000 -0.050 0.000 0.864 159 D CB 1.474 42.248 40.800 -0.042 0.000 1.040 159 D HN 0.257 nan 8.370 nan 0.000 0.517 160 I N 0.957 121.489 120.570 -0.063 0.000 2.226 160 I HA -0.172 3.998 4.170 0.000 0.000 0.245 160 I C 1.739 177.802 176.117 -0.089 0.000 1.100 160 I CA 0.708 61.964 61.300 -0.075 0.000 1.374 160 I CB -1.294 36.675 38.000 -0.050 0.000 1.057 160 I HN 0.245 nan 8.210 nan 0.000 0.413 161 A N 2.075 124.846 122.820 -0.081 0.000 2.863 161 A HA 0.162 4.482 4.320 0.000 0.000 0.246 161 A C 1.264 178.749 177.584 -0.165 0.000 1.772 161 A CA 0.692 52.672 52.037 -0.094 0.000 1.456 161 A CB -1.400 17.564 19.000 -0.061 0.000 0.930 161 A HN 0.669 nan 8.150 nan 0.000 0.630 162 S N -1.503 114.084 115.700 -0.188 0.000 3.486 162 S HA -0.263 4.207 4.470 0.000 0.000 0.371 162 S C 0.888 175.259 174.600 -0.380 0.000 1.001 162 S CA 1.314 59.348 58.200 -0.276 0.000 1.164 162 S CB -1.925 61.083 63.200 -0.320 0.000 0.911 162 S HN 0.623 nan 8.310 nan 0.000 0.472 163 M N 0.291 119.751 119.600 -0.233 0.000 2.191 163 M HA 0.053 4.533 4.480 0.000 0.000 0.262 163 M C 1.964 178.203 176.300 -0.101 0.000 1.083 163 M CA 2.067 57.267 55.300 -0.165 0.000 1.154 163 M CB -0.814 31.740 32.600 -0.076 0.000 1.344 163 M HN 0.646 nan 8.290 nan 0.000 0.431 164 S N -0.823 114.822 115.700 -0.093 0.000 2.931 164 S HA 0.380 4.850 4.470 0.000 0.000 0.251 164 S C 0.695 175.247 174.600 -0.080 0.000 1.078 164 S CA -0.346 57.790 58.200 -0.107 0.000 0.835 164 S CB 0.952 64.073 63.200 -0.130 0.000 0.798 164 S HN 0.270 nan 8.310 nan 0.000 0.495 165 I N 2.076 122.602 120.570 -0.074 0.000 2.437 165 I HA 0.527 4.697 4.170 0.000 0.000 0.298 165 I C -1.293 174.797 176.117 -0.044 0.000 0.984 165 I CA -0.716 60.544 61.300 -0.065 0.000 1.214 165 I CB 1.259 39.209 38.000 -0.083 0.000 1.365 165 I HN 0.025 nan 8.210 nan 0.000 0.469 166 I N 6.547 127.097 120.570 -0.034 0.000 2.468 166 I HA 0.376 4.547 4.170 0.000 0.000 0.285 166 I C -0.966 175.140 176.117 -0.019 0.000 1.039 166 I CA -0.044 61.243 61.300 -0.022 0.000 1.074 166 I CB 1.733 39.725 38.000 -0.014 0.000 1.228 166 I HN 0.334 nan 8.210 nan 0.000 0.436 167 L N 6.320 127.532 121.223 -0.019 0.000 2.385 167 L HA 0.584 4.924 4.340 0.000 0.000 0.273 167 L C -0.508 176.357 176.870 -0.010 0.000 0.990 167 L CA -0.449 54.383 54.840 -0.014 0.000 0.821 167 L CB 1.750 43.798 42.059 -0.019 0.000 1.279 167 L HN 0.447 nan 8.230 nan 0.000 0.412 168 Q N 3.466 123.263 119.800 -0.006 0.000 2.381 168 Q HA 0.476 4.816 4.340 0.000 0.000 0.263 168 Q C -0.964 175.035 176.000 -0.002 0.000 1.030 168 Q CA -1.024 54.777 55.803 -0.004 0.000 0.772 168 Q CB 2.242 30.978 28.738 -0.002 0.000 1.232 168 Q HN 0.418 nan 8.270 nan 0.000 0.476 169 L N 2.222 123.443 121.223 -0.002 0.000 2.529 169 L HA -0.095 4.245 4.340 0.000 0.000 0.287 169 L C 0.697 177.566 176.870 -0.001 0.000 1.241 169 L CA 0.924 55.763 54.840 -0.001 0.000 0.857 169 L CB 0.026 42.084 42.059 -0.001 0.000 1.113 169 L HN 0.573 nan 8.230 nan 0.000 0.504 170 D N 0.932 121.332 120.400 -0.001 0.000 2.346 170 D HA 0.002 4.642 4.640 0.000 0.000 0.249 170 D C 0.589 176.888 176.300 -0.001 0.000 1.308 170 D CA 0.307 54.307 54.000 -0.001 0.000 0.987 170 D CB 0.493 41.292 40.800 -0.001 0.000 1.114 170 D HN 0.477 nan 8.370 nan 0.000 0.529 171 N N -0.424 118.275 118.700 -0.002 0.000 2.159 171 N HA 0.054 4.794 4.740 0.000 0.000 0.217 171 N C 0.179 175.687 175.510 -0.003 0.000 1.223 171 N CA 0.048 53.096 53.050 -0.002 0.000 0.896 171 N CB 0.718 39.204 38.487 -0.002 0.000 1.064 171 N HN 0.432 nan 8.380 nan 0.000 0.518 172 E N -0.271 119.927 120.200 -0.003 0.000 2.453 172 E HA 0.135 4.485 4.350 0.000 0.000 0.211 172 E C 0.899 177.496 176.600 -0.005 0.000 0.897 172 E CA 0.056 56.453 56.400 -0.004 0.000 1.063 172 E CB 0.501 30.198 29.700 -0.004 0.000 1.080 172 E HN 0.063 nan 8.360 nan 0.000 0.512 173 M N 1.529 121.126 119.600 -0.004 0.000 2.561 173 M HA 0.035 4.515 4.480 0.000 0.000 0.238 173 M C 1.379 177.676 176.300 -0.005 0.000 1.131 173 M CA 0.567 55.864 55.300 -0.005 0.000 1.046 173 M CB 0.368 32.965 32.600 -0.004 0.000 1.532 173 M HN 0.011 nan 8.290 nan 0.000 0.497 174 L N -3.304 117.916 121.223 -0.004 0.000 2.638 174 L HA 0.280 4.620 4.340 0.000 0.000 0.232 174 L C 1.461 178.328 176.870 -0.006 0.000 1.099 174 L CA 0.618 55.456 54.840 -0.004 0.000 0.883 174 L CB -1.096 40.962 42.059 -0.002 0.000 1.136 174 L HN 0.153 nan 8.230 nan 0.000 0.492 175 K N 0.403 120.799 120.400 -0.007 0.000 2.356 175 K HA -0.006 4.314 4.320 0.000 0.000 0.195 175 K C 1.229 177.822 176.600 -0.012 0.000 1.037 175 K CA 0.443 56.724 56.287 -0.009 0.000 1.014 175 K CB 0.406 32.901 32.500 -0.008 0.000 0.815 175 K HN 0.121 nan 8.250 nan 0.000 0.507 176 D N 0.322 120.715 120.400 -0.012 0.000 2.162 176 D HA 0.008 4.648 4.640 0.000 0.000 0.205 176 D C 0.525 176.813 176.300 -0.019 0.000 0.964 176 D CA 1.072 55.063 54.000 -0.015 0.000 0.847 176 D CB 0.445 41.236 40.800 -0.013 0.000 0.988 176 D HN -0.050 nan 8.370 nan 0.000 0.480 177 K N -0.481 119.909 120.400 -0.017 0.000 2.514 177 K HA 0.374 4.694 4.320 0.000 0.000 0.207 177 K C -0.054 176.538 176.600 -0.015 0.000 1.035 177 K CA 0.036 56.312 56.287 -0.020 0.000 1.113 177 K CB 1.351 33.839 32.500 -0.020 0.000 0.846 177 K HN 0.091 nan 8.250 nan 0.000 0.491 178 G N 1.644 110.436 108.800 -0.013 0.000 2.502 178 G HA2 -0.194 3.766 3.960 0.000 0.000 0.273 178 G HA3 -0.194 3.766 3.960 0.000 0.000 0.273 178 G C -0.589 174.308 174.900 -0.004 0.000 1.021 178 G CA 0.206 45.300 45.100 -0.010 0.000 1.333 178 G HN 0.306 nan 8.290 nan 0.000 0.508 179 V N 1.668 121.580 119.914 -0.003 0.000 2.716 179 V HA 0.682 4.802 4.120 0.000 0.000 0.284 179 V C 0.065 176.159 176.094 -0.000 0.000 1.129 179 V CA 0.152 62.453 62.300 0.001 0.000 0.926 179 V CB 1.767 33.592 31.823 0.003 0.000 1.051 179 V HN 0.942 nan 8.190 nan 0.000 0.458 180 T N 4.868 119.423 114.554 0.000 0.000 3.629 180 T HA 0.370 4.720 4.350 0.000 0.000 0.317 180 T C 0.053 174.754 174.700 0.002 0.000 1.690 180 T CA 0.100 62.200 62.100 0.000 0.000 1.276 180 T CB -0.163 68.705 68.868 -0.000 0.000 1.205 180 T HN 1.494 nan 8.240 nan 0.000 0.824 181 V N 1.831 121.746 119.914 0.002 0.000 5.881 181 V HA -0.166 3.954 4.120 0.000 0.000 0.227 181 V C 0.624 176.721 176.094 0.006 0.000 0.683 181 V CA 0.382 62.684 62.300 0.004 0.000 0.747 181 V CB -1.332 30.493 31.823 0.003 0.000 0.784 181 V HN 0.793 nan 8.190 nan 0.000 0.430 182 D N 0.805 121.210 120.400 0.007 0.000 2.328 182 D HA 0.033 4.673 4.640 0.000 0.000 0.221 182 D C 1.500 177.807 176.300 0.012 0.000 1.072 182 D CA 0.189 54.196 54.000 0.010 0.000 0.850 182 D CB 0.450 41.257 40.800 0.012 0.000 0.922 182 D HN 0.647 nan 8.370 nan 0.000 0.516 183 D N 0.443 120.848 120.400 0.009 0.000 2.097 183 D HA -0.123 4.517 4.640 0.000 0.000 0.195 183 D C 2.125 178.431 176.300 0.009 0.000 0.989 183 D CA 0.567 54.572 54.000 0.008 0.000 0.827 183 D CB 0.169 40.971 40.800 0.003 0.000 0.966 183 D HN 0.044 nan 8.370 nan 0.000 0.456 184 V N 1.398 121.318 119.914 0.009 0.000 2.469 184 V HA -0.206 3.915 4.120 0.000 0.000 0.251 184 V C 1.945 178.048 176.094 0.015 0.000 1.064 184 V CA 1.659 63.966 62.300 0.011 0.000 1.066 184 V CB -0.173 31.656 31.823 0.010 0.000 0.667 184 V HN 0.064 nan 8.190 nan 0.000 0.461 185 K N 0.018 120.427 120.400 0.015 0.000 2.296 185 K HA 0.081 4.401 4.320 0.000 0.000 0.200 185 K C 0.990 177.602 176.600 0.020 0.000 1.048 185 K CA 0.744 57.041 56.287 0.016 0.000 0.966 185 K CB 0.016 32.525 32.500 0.015 0.000 0.754 185 K HN 0.419 nan 8.250 nan 0.000 0.466 186 K N -0.037 120.376 120.400 0.021 0.000 3.350 186 K HA 0.273 4.593 4.320 0.000 0.000 0.167 186 K C -1.217 175.398 176.600 0.025 0.000 1.058 186 K CA -0.075 56.226 56.287 0.024 0.000 0.783 186 K CB 1.566 34.080 32.500 0.024 0.000 0.872 186 K HN -0.081 nan 8.250 nan 0.000 0.561 187 A N 1.737 124.573 122.820 0.026 0.000 3.317 187 A HA 0.364 4.684 4.320 0.000 0.000 0.307 187 A C -0.054 177.558 177.584 0.045 0.000 1.003 187 A CA -0.315 51.738 52.037 0.026 0.000 0.882 187 A CB 0.095 19.099 19.000 0.006 0.000 1.136 187 A HN 0.358 nan 8.150 nan 0.000 0.488 188 I N -0.177 120.434 120.570 0.068 0.000 3.746 188 I HA 0.280 4.450 4.170 0.000 0.000 0.262 188 I C 1.591 177.798 176.117 0.150 0.000 1.153 188 I CA 1.613 62.979 61.300 0.109 0.000 1.395 188 I CB 0.078 38.125 38.000 0.079 0.000 1.589 188 I HN 0.963 nan 8.210 nan 0.000 0.441 189 G N 3.047 111.907 108.800 0.099 0.000 2.179 189 G HA2 -0.287 3.673 3.960 0.000 0.000 0.257 189 G HA3 -0.287 3.673 3.960 0.000 0.000 0.257 189 G C 0.397 175.334 174.900 0.062 0.000 1.010 189 G CA 0.718 45.873 45.100 0.092 0.000 0.736 189 G HN 0.478 nan 8.290 nan 0.000 0.513 190 R N -2.046 118.481 120.500 0.046 0.000 1.008 190 R HA -0.155 4.186 4.340 0.000 0.000 0.429 190 R C 1.338 177.617 176.300 -0.035 0.000 1.364 190 R CA 0.946 57.050 56.100 0.007 0.000 1.225 190 R CB -1.203 29.091 30.300 -0.009 0.000 3.501 190 R HN 1.154 nan 8.270 nan 0.000 0.510 191 L N 0.930 122.130 121.223 -0.038 0.000 4.368 191 L HA -0.489 3.851 4.340 0.000 0.000 0.053 191 L C 1.808 178.595 176.870 -0.139 0.000 3.514 191 L CA 3.091 57.886 54.840 -0.074 0.000 1.392 191 L CB -0.705 41.296 42.059 -0.096 0.000 3.062 191 L HN 0.956 nan 8.230 nan 0.000 0.818 192 K N -2.814 117.388 120.400 -0.329 0.000 2.929 192 K HA 0.258 4.578 4.320 0.000 0.000 0.188 192 K C 1.358 177.245 176.600 -1.187 0.000 1.654 192 K CA 0.435 56.300 56.287 -0.703 0.000 1.349 192 K CB 0.701 33.021 32.500 -0.300 0.000 1.879 192 K HN 0.413 nan 8.250 nan 0.000 0.626 193 L N 0.770 121.648 121.223 -0.574 0.000 5.421 193 L HA -0.388 3.952 4.340 0.000 0.000 0.441 193 L C 1.048 177.749 176.870 -0.281 0.000 0.969 193 L CA 1.699 56.306 54.840 -0.388 0.000 1.224 193 L CB -1.099 40.749 42.059 -0.352 0.000 1.556 193 L HN 0.756 nan 8.230 nan 0.000 0.674 194 G N -2.585 105.999 108.800 -0.360 0.000 3.507 194 G HA2 0.190 4.150 3.960 0.000 0.000 0.162 194 G HA3 0.190 4.150 3.960 0.000 0.000 0.162 194 G C -0.138 174.789 174.900 0.045 0.000 1.230 194 G CA 0.402 45.463 45.100 -0.066 0.000 1.412 194 G HN 0.024 nan 8.290 nan 0.000 0.723 195 D N -0.137 120.449 120.400 0.311 0.000 2.125 195 D HA 0.231 4.871 4.640 0.000 0.000 0.266 195 D C 0.460 177.024 176.300 0.440 0.000 1.124 195 D CA 0.777 54.967 54.000 0.315 0.000 0.913 195 D CB -0.185 40.766 40.800 0.252 0.000 0.964 195 D HN 0.357 nan 8.370 nan 0.000 0.370 196 F N -0.527 119.436 119.950 0.021 0.000 2.900 196 F HA -0.163 4.364 4.527 0.000 0.000 0.297 196 F C 0.119 175.929 175.800 0.017 0.000 0.822 196 F CA -0.374 57.635 58.000 0.015 0.000 1.393 196 F CB -1.139 37.867 39.000 0.011 0.000 1.485 196 F HN 0.052 nan 8.300 nan 0.000 0.495 197 M N 1.538 121.216 119.600 0.130 0.000 2.180 197 M HA 0.494 4.974 4.480 0.000 0.000 0.350 197 M C -0.270 176.053 176.300 0.039 0.000 1.125 197 M CA -0.382 54.966 55.300 0.080 0.000 1.031 197 M CB 1.277 33.920 32.600 0.072 0.000 1.623 197 M HN 0.078 nan 8.290 nan 0.000 0.451 198 I N 3.336 123.925 120.570 0.031 0.000 2.330 198 I HA 0.221 4.391 4.170 0.000 0.000 0.289 198 I C -0.079 176.045 176.117 0.012 0.000 1.001 198 I CA -0.026 61.281 61.300 0.012 0.000 1.193 198 I CB 0.980 38.987 38.000 0.012 0.000 1.345 198 I HN 0.541 nan 8.210 nan 0.000 0.461 199 E N 6.088 126.292 120.200 0.007 0.000 2.207 199 E HA 0.286 4.636 4.350 0.000 0.000 0.250 199 E C -0.967 175.635 176.600 0.003 0.000 0.890 199 E CA -0.558 55.846 56.400 0.007 0.000 0.749 199 E CB 1.085 30.792 29.700 0.011 0.000 1.193 199 E HN 0.509 nan 8.360 nan 0.000 0.423 200 E N 1.972 122.174 120.200 0.003 0.000 2.166 200 E HA 0.125 4.475 4.350 0.000 0.000 0.279 200 E C -0.197 176.404 176.600 0.002 0.000 1.095 200 E CA 0.005 56.406 56.400 0.002 0.000 0.888 200 E CB 1.061 30.762 29.700 0.002 0.000 1.041 200 E HN 0.278 nan 8.360 nan 0.000 0.414 201 S N 2.300 118.000 115.700 0.001 0.000 2.389 201 S HA 0.112 4.582 4.470 0.000 0.000 0.230 201 S C 0.194 174.795 174.600 0.001 0.000 1.197 201 S CA -0.556 57.645 58.200 0.002 0.000 1.092 201 S CB 0.248 63.449 63.200 0.002 0.000 1.050 201 S HN 0.465 nan 8.310 nan 0.000 0.466 202 E N 1.136 121.337 120.200 0.001 0.000 2.167 202 E HA 0.334 4.684 4.350 0.000 0.000 0.247 202 E C -0.900 175.700 176.600 0.000 0.000 0.961 202 E CA 0.073 56.473 56.400 0.001 0.000 0.797 202 E CB -0.212 29.489 29.700 0.001 0.000 1.182 202 E HN 0.505 nan 8.360 nan 0.000 0.437 203 D N -0.141 120.258 120.400 -0.000 0.000 2.337 203 D HA -0.205 4.435 4.640 0.000 0.000 0.194 203 D C 0.374 176.674 176.300 -0.001 0.000 1.448 203 D CA 1.796 55.795 54.000 -0.001 0.000 1.699 203 D CB -1.218 39.581 40.800 -0.001 0.000 1.398 203 D HN 0.501 nan 8.370 nan 0.000 0.553 204 S N -1.478 114.221 115.700 -0.002 0.000 2.552 204 S HA 0.681 5.151 4.470 0.000 0.000 0.271 204 S C 0.359 174.957 174.600 -0.004 0.000 1.168 204 S CA 0.526 58.724 58.200 -0.003 0.000 1.026 204 S CB 1.720 64.918 63.200 -0.003 0.000 1.120 204 S HN 0.155 nan 8.310 nan 0.000 0.514 205 T N 0.836 115.386 114.554 -0.007 0.000 4.099 205 T HA 0.261 4.611 4.350 0.000 0.000 0.216 205 T C -0.743 173.950 174.700 -0.013 0.000 0.945 205 T CA -0.546 61.549 62.100 -0.009 0.000 1.581 205 T CB -0.302 68.559 68.868 -0.012 0.000 0.752 205 T HN 0.392 nan 8.240 nan 0.000 0.623 206 L N 3.077 124.296 121.223 -0.007 0.000 2.573 206 L HA 0.217 4.558 4.340 0.000 0.000 0.290 206 L C 0.514 177.380 176.870 -0.007 0.000 1.247 206 L CA 0.965 55.802 54.840 -0.005 0.000 0.876 206 L CB 0.205 42.267 42.059 0.005 0.000 1.123 206 L HN 0.479 nan 8.230 nan 0.000 0.505 207 N N 3.907 122.600 118.700 -0.011 0.000 2.225 207 N HA 0.505 5.245 4.740 0.000 0.000 0.298 207 N C -0.996 174.520 175.510 0.010 0.000 1.076 207 N CA -0.548 52.493 53.050 -0.015 0.000 0.792 207 N CB 2.293 40.745 38.487 -0.057 0.000 1.498 207 N HN 0.348 nan 8.380 nan 0.000 0.474 208 I N 1.577 122.173 120.570 0.043 0.000 2.377 208 I HA 0.255 4.425 4.170 0.000 0.000 0.293 208 I C -0.202 175.977 176.117 0.104 0.000 0.987 208 I CA -0.544 60.826 61.300 0.116 0.000 1.185 208 I CB 0.913 39.026 38.000 0.187 0.000 1.341 208 I HN 0.342 nan 8.210 nan 0.000 0.455 209 N N 6.547 125.298 118.700 0.084 0.000 2.672 209 N HA 0.225 4.965 4.740 0.000 0.000 0.295 209 N C -0.373 175.138 175.510 0.001 0.000 1.924 209 N CA -0.161 52.913 53.050 0.039 0.000 0.851 209 N CB 0.688 39.151 38.487 -0.040 0.000 1.281 209 N HN 0.351 nan 8.380 nan 0.000 0.494 210 F N 1.453 121.412 119.950 0.014 0.000 2.318 210 F HA 0.399 4.926 4.527 0.000 0.000 0.179 210 F C 1.316 177.126 175.800 0.018 0.000 0.680 210 F CA -0.089 57.918 58.000 0.011 0.000 1.053 210 F CB -0.250 38.755 39.000 0.009 0.000 2.274 210 F HN 0.187 nan 8.300 nan 0.000 0.708 211 A N 1.939 124.937 122.820 0.296 0.000 1.633 211 A HA -0.293 4.027 4.320 0.000 0.000 0.227 211 A C 0.243 177.885 177.584 0.097 0.000 1.186 211 A CA 0.883 53.011 52.037 0.152 0.000 0.751 211 A CB -1.998 17.068 19.000 0.111 0.000 1.172 211 A HN 0.754 nan 8.150 nan 0.000 0.257 212 N N 0.740 119.486 118.700 0.076 0.000 2.216 212 N HA 0.326 5.066 4.740 0.000 0.000 0.261 212 N C 1.656 177.184 175.510 0.030 0.000 1.300 212 N CA 0.123 53.196 53.050 0.039 0.000 0.938 212 N CB -0.096 38.406 38.487 0.025 0.000 1.042 212 N HN 0.869 nan 8.380 nan 0.000 0.438 213 I N -0.625 119.956 120.570 0.019 0.000 3.780 213 I HA -0.371 3.799 4.170 0.000 0.000 0.159 213 I C -0.599 175.524 176.117 0.011 0.000 0.404 213 I CA 2.072 63.380 61.300 0.012 0.000 1.233 213 I CB -1.484 36.524 38.000 0.012 0.000 1.073 213 I HN 0.713 nan 8.210 nan 0.000 0.236 214 D N 0.036 120.446 120.400 0.017 0.000 2.593 214 D HA 0.292 4.932 4.640 0.000 0.000 0.241 214 D C 0.338 176.649 176.300 0.018 0.000 1.257 214 D CA 0.563 54.574 54.000 0.020 0.000 0.828 214 D CB 0.314 41.130 40.800 0.027 0.000 1.049 214 D HN 0.377 nan 8.370 nan 0.000 0.490 215 S N 0.137 115.838 115.700 0.001 0.000 2.673 215 S HA 0.573 5.043 4.470 0.000 0.000 0.256 215 S C -1.073 173.503 174.600 -0.040 0.000 1.141 215 S CA -0.851 57.336 58.200 -0.022 0.000 1.109 215 S CB 0.139 63.319 63.200 -0.033 0.000 1.101 215 S HN 0.097 nan 8.310 nan 0.000 0.471 216 I N 3.301 123.845 120.570 -0.043 0.000 2.583 216 I HA 0.682 4.852 4.170 0.000 0.000 0.276 216 I C 0.670 176.749 176.117 -0.064 0.000 1.089 216 I CA 0.340 61.611 61.300 -0.048 0.000 1.103 216 I CB 0.909 38.892 38.000 -0.029 0.000 1.209 216 I HN 1.112 nan 8.210 nan 0.000 0.484 217 A N 4.857 127.624 122.820 -0.088 0.000 5.668 217 A HA 0.032 4.353 4.320 0.000 0.000 0.317 217 A C 1.254 178.743 177.584 -0.159 0.000 1.826 217 A CA 1.060 53.025 52.037 -0.119 0.000 0.735 217 A CB -1.665 17.278 19.000 -0.094 0.000 1.336 217 A HN 2.414 nan 8.150 nan 0.000 0.396 218 A N -3.592 119.105 122.820 -0.204 0.000 1.833 218 A HA 0.011 4.331 4.320 0.000 0.000 0.244 218 A C 0.400 177.794 177.584 -0.317 0.000 1.289 218 A CA 1.447 53.324 52.037 -0.266 0.000 0.735 218 A CB -1.524 17.423 19.000 -0.088 0.000 1.194 218 A HN 1.965 nan 8.150 nan 0.000 0.272 219 L N 0.858 121.747 121.223 -0.556 0.000 2.667 219 L HA 0.291 4.631 4.340 0.000 0.000 0.232 219 L C 1.433 178.115 176.870 -0.314 0.000 1.138 219 L CA 0.627 55.239 54.840 -0.380 0.000 0.921 219 L CB -0.148 41.721 42.059 -0.317 0.000 1.180 219 L HN 0.728 nan 8.230 nan 0.000 0.487 220 F N -0.941 119.001 119.950 -0.013 0.000 2.748 220 F HA -0.035 4.493 4.527 0.000 0.000 0.299 220 F C 1.835 177.631 175.800 -0.006 0.000 1.154 220 F CA 0.268 58.262 58.000 -0.010 0.000 1.446 220 F CB -0.247 38.748 39.000 -0.008 0.000 1.112 220 F HN -0.047 nan 8.300 nan 0.000 0.584 221 K N 0.063 120.514 120.400 0.086 0.000 2.352 221 K HA 0.206 4.526 4.320 0.000 0.000 0.194 221 K C 0.478 177.095 176.600 0.028 0.000 1.038 221 K CA 0.523 56.845 56.287 0.059 0.000 1.023 221 K CB 0.237 32.761 32.500 0.042 0.000 0.840 221 K HN 0.171 nan 8.250 nan 0.000 0.519 222 L N -0.686 120.533 121.223 -0.007 0.000 3.366 222 L HA 0.359 4.699 4.340 0.000 0.000 0.304 222 L C 0.927 177.770 176.870 -0.045 0.000 1.292 222 L CA 0.050 54.876 54.840 -0.024 0.000 1.012 222 L CB 0.696 42.731 42.059 -0.040 0.000 1.414 222 L HN -0.112 nan 8.230 nan 0.000 0.603 223 R N -1.033 119.462 120.500 -0.009 0.000 2.521 223 R HA 0.093 4.433 4.340 0.000 0.000 0.289 223 R C 1.421 177.739 176.300 0.031 0.000 0.936 223 R CA 0.246 56.348 56.100 0.003 0.000 1.089 223 R CB 0.620 30.934 30.300 0.023 0.000 1.348 223 R HN 0.255 nan 8.270 nan 0.000 0.536 224 D N 1.012 121.440 120.400 0.046 0.000 2.081 224 D HA -0.161 4.479 4.640 0.000 0.000 0.194 224 D C 1.156 177.472 176.300 0.028 0.000 0.986 224 D CA 1.647 55.673 54.000 0.044 0.000 0.837 224 D CB 0.292 41.124 40.800 0.053 0.000 0.985 224 D HN 0.022 nan 8.370 nan 0.000 0.448 225 K N -0.178 120.238 120.400 0.026 0.000 2.360 225 K HA -0.080 4.240 4.320 0.000 0.000 0.201 225 K C 1.864 178.471 176.600 0.012 0.000 1.046 225 K CA 0.541 56.843 56.287 0.026 0.000 0.940 225 K CB 0.025 32.550 32.500 0.042 0.000 0.748 225 K HN 0.359 nan 8.250 nan 0.000 0.465 226 I N -0.052 120.514 120.570 -0.006 0.000 2.500 226 I HA -0.144 4.026 4.170 0.000 0.000 0.252 226 I C 1.518 177.632 176.117 -0.006 0.000 1.142 226 I CA 1.335 62.621 61.300 -0.023 0.000 1.451 226 I CB -0.395 37.578 38.000 -0.045 0.000 1.093 226 I HN 0.105 nan 8.210 nan 0.000 0.430 227 L N -0.694 120.532 121.223 0.005 0.000 2.663 227 L HA 0.216 4.556 4.340 0.000 0.000 0.218 227 L C 1.871 178.752 176.870 0.017 0.000 1.043 227 L CA 0.414 55.260 54.840 0.011 0.000 0.876 227 L CB -0.853 41.213 42.059 0.012 0.000 1.263 227 L HN -0.048 nan 8.230 nan 0.000 0.486 228 N N 0.317 119.029 118.700 0.020 0.000 2.018 228 N HA -0.139 4.601 4.740 0.000 0.000 0.196 228 N C 0.902 176.424 175.510 0.022 0.000 1.043 228 N CA 2.134 55.196 53.050 0.021 0.000 0.856 228 N CB -0.351 38.150 38.487 0.023 0.000 1.042 228 N HN 0.305 nan 8.380 nan 0.000 0.423 229 T N -0.959 113.608 114.554 0.021 0.000 3.228 229 T HA 0.278 4.628 4.350 0.000 0.000 0.278 229 T C -0.058 174.655 174.700 0.021 0.000 1.014 229 T CA -0.310 61.802 62.100 0.020 0.000 0.904 229 T CB 0.484 69.363 68.868 0.017 0.000 1.110 229 T HN -0.027 nan 8.240 nan 0.000 0.541 230 K N 1.964 122.377 120.400 0.023 0.000 2.265 230 K HA 0.594 4.914 4.320 0.000 0.000 0.267 230 K C -0.796 175.820 176.600 0.027 0.000 0.994 230 K CA -0.569 55.732 56.287 0.024 0.000 0.860 230 K CB 1.391 33.904 32.500 0.022 0.000 1.099 230 K HN 0.137 nan 8.250 nan 0.000 0.448 231 I N 0.956 121.544 120.570 0.030 0.000 3.217 231 I HA 0.362 4.532 4.170 0.000 0.000 0.308 231 I C 1.179 177.323 176.117 0.046 0.000 1.091 231 I CA -0.657 60.668 61.300 0.043 0.000 1.013 231 I CB 1.110 39.136 38.000 0.043 0.000 1.250 231 I HN 0.501 nan 8.210 nan 0.000 0.496 232 K N 0.529 120.967 120.400 0.063 0.000 2.431 232 K HA 0.339 4.659 4.320 0.000 0.000 0.213 232 K C 0.843 177.488 176.600 0.075 0.000 1.258 232 K CA 0.294 56.615 56.287 0.056 0.000 0.845 232 K CB 0.390 32.916 32.500 0.043 0.000 1.498 232 K HN 0.798 nan 8.250 nan 0.000 0.451 233 G N 2.588 111.458 108.800 0.118 0.000 3.964 233 G HA2 0.307 4.267 3.960 0.000 0.000 0.289 233 G HA3 0.307 4.267 3.960 0.000 0.000 0.289 233 G C -0.263 174.832 174.900 0.324 0.000 1.176 233 G CA -0.505 44.700 45.100 0.175 0.000 1.553 233 G HN 0.170 nan 8.290 nan 0.000 0.588 234 I N 0.808 121.460 120.570 0.136 0.000 2.752 234 I HA 0.049 4.220 4.170 0.000 0.000 0.289 234 I C 1.109 177.039 176.117 -0.311 0.000 1.197 234 I CA 0.547 61.833 61.300 -0.024 0.000 1.432 234 I CB 0.677 38.653 38.000 -0.039 0.000 1.359 234 I HN 0.326 nan 8.210 nan 0.000 0.571 235 K N 3.575 123.482 120.400 -0.822 0.000 2.813 235 K HA 0.134 4.454 4.320 0.000 0.000 0.172 235 K C 0.883 177.037 176.600 -0.744 0.000 2.133 235 K CA 0.588 56.294 56.287 -0.968 0.000 1.411 235 K CB 0.751 32.608 32.500 -1.073 0.000 2.404 235 K HN 0.833 nan 8.250 nan 0.000 0.565 236 G N 1.097 109.399 108.800 -0.829 0.000 4.040 236 G HA2 -0.071 3.889 3.960 0.000 0.000 0.192 236 G HA3 -0.071 3.889 3.960 0.000 0.000 0.192 236 G C 0.988 175.977 174.900 0.147 0.000 0.963 236 G CA 0.337 45.339 45.100 -0.164 0.000 0.886 236 G HN 0.144 nan 8.290 nan 0.000 0.333 237 I N -1.264 119.568 120.570 0.436 0.000 2.270 237 I HA 0.408 4.578 4.170 0.000 0.000 0.239 237 I C 0.511 176.736 176.117 0.180 0.000 1.080 237 I CA 0.959 62.419 61.300 0.267 0.000 1.383 237 I CB -0.189 37.927 38.000 0.194 0.000 1.097 237 I HN 0.081 nan 8.210 nan 0.000 0.420 238 K N 1.338 121.828 120.400 0.151 0.000 6.951 238 K HA -0.168 4.152 4.320 0.000 0.000 0.575 238 K C -0.424 176.142 176.600 -0.057 0.000 2.580 238 K CA 0.642 56.924 56.287 -0.008 0.000 2.030 238 K CB -0.857 31.674 32.500 0.050 0.000 2.303 238 K HN 0.686 nan 8.250 nan 0.000 0.183 239 R N -1.955 118.493 120.500 -0.088 0.000 1.331 239 R HA 0.097 4.437 4.340 0.000 0.000 0.415 239 R C -0.824 175.431 176.300 -0.076 0.000 1.317 239 R CA 1.312 57.373 56.100 -0.066 0.000 1.070 239 R CB -1.346 28.935 30.300 -0.032 0.000 3.226 239 R HN 1.398 nan 8.270 nan 0.000 0.497 240 A N 3.362 126.139 122.820 -0.072 0.000 2.509 240 A HA 0.654 4.974 4.320 0.000 0.000 0.282 240 A C -0.637 176.924 177.584 -0.039 0.000 1.054 240 A CA -0.684 51.315 52.037 -0.063 0.000 0.820 240 A CB 0.738 19.680 19.000 -0.097 0.000 1.333 240 A HN 0.377 nan 8.150 nan 0.000 0.409 241 I N 1.091 121.649 120.570 -0.019 0.000 2.834 241 I HA 0.557 4.727 4.170 0.000 0.000 0.305 241 I C -0.029 176.097 176.117 0.015 0.000 1.008 241 I CA -0.309 60.990 61.300 -0.001 0.000 1.273 241 I CB 1.795 39.798 38.000 0.005 0.000 1.432 241 I HN 0.349 nan 8.210 nan 0.000 0.557 242 V N 3.754 123.688 119.914 0.034 0.000 2.612 242 V HA 0.485 4.605 4.120 0.000 0.000 0.301 242 V C -0.590 175.567 176.094 0.104 0.000 1.059 242 V CA -0.585 61.757 62.300 0.071 0.000 0.886 242 V CB 1.497 33.356 31.823 0.060 0.000 1.007 242 V HN 0.692 nan 8.190 nan 0.000 0.426 243 Q N 2.186 122.057 119.800 0.118 0.000 2.416 243 Q HA 0.483 4.823 4.340 0.000 0.000 0.281 243 Q C -1.036 174.987 176.000 0.039 0.000 1.067 243 Q CA -0.934 54.928 55.803 0.098 0.000 0.809 243 Q CB 3.335 32.100 28.738 0.045 0.000 1.418 243 Q HN 0.633 nan 8.270 nan 0.000 0.411 244 K N 2.120 122.457 120.400 -0.105 0.000 2.312 244 K HA 0.208 4.528 4.320 0.000 0.000 0.287 244 K C -1.026 175.407 176.600 -0.279 0.000 1.062 244 K CA 0.059 56.066 56.287 -0.466 0.000 0.934 244 K CB 0.631 32.678 32.500 -0.756 0.000 1.027 244 K HN 0.316 nan 8.250 nan 0.000 0.478 245 K N 2.935 123.184 120.400 -0.251 0.000 2.376 245 K HA 0.227 4.547 4.320 0.000 0.000 0.257 245 K C -0.588 175.908 176.600 -0.175 0.000 0.939 245 K CA -0.386 55.804 56.287 -0.163 0.000 0.809 245 K CB 1.412 33.858 32.500 -0.091 0.000 1.121 245 K HN 0.831 nan 8.250 nan 0.000 0.425 246 G N 4.866 113.580 108.800 -0.144 0.000 2.306 246 G HA2 -0.263 3.697 3.960 0.000 0.000 0.274 246 G HA3 -0.263 3.697 3.960 0.000 0.000 0.274 246 G C 0.137 174.971 174.900 -0.110 0.000 0.890 246 G CA 0.824 45.857 45.100 -0.112 0.000 1.298 246 G HN 1.005 nan 8.290 nan 0.000 0.445 247 D N -0.008 120.310 120.400 -0.137 0.000 2.827 247 D HA -0.167 4.473 4.640 0.000 0.000 0.217 247 D C 0.518 176.809 176.300 -0.016 0.000 1.233 247 D CA 1.911 55.859 54.000 -0.087 0.000 0.618 247 D CB -0.247 40.545 40.800 -0.013 0.000 0.984 247 D HN 0.836 nan 8.370 nan 0.000 0.399 248 E N 0.601 120.766 120.200 -0.058 0.000 2.829 248 E HA 0.029 4.379 4.350 0.000 0.000 0.350 248 E C -0.479 176.147 176.600 0.042 0.000 1.119 248 E CA -0.527 55.894 56.400 0.036 0.000 0.764 248 E CB 0.467 30.157 29.700 -0.017 0.000 1.576 248 E HN 0.133 nan 8.360 nan 0.000 0.379 249 Y N 1.235 121.543 120.300 0.014 0.000 2.641 249 Y HA -0.044 4.506 4.550 0.000 0.000 0.351 249 Y C 1.007 176.939 175.900 0.054 0.000 1.269 249 Y CA 0.497 58.612 58.100 0.025 0.000 1.485 249 Y CB 0.434 38.905 38.460 0.019 0.000 1.364 249 Y HN 0.288 nan 8.280 nan 0.000 0.651 250 I N 2.472 123.174 120.570 0.220 0.000 2.894 250 I HA 0.351 4.521 4.170 0.000 0.000 0.302 250 I C -0.617 175.593 176.117 0.154 0.000 1.188 250 I CA -0.914 60.508 61.300 0.204 0.000 1.014 250 I CB 1.972 40.101 38.000 0.216 0.000 1.242 250 I HN 0.485 nan 8.210 nan 0.000 0.430 251 I N 4.457 125.102 120.570 0.126 0.000 2.498 251 I HA 0.513 4.683 4.170 0.000 0.000 0.301 251 I C -0.799 175.337 176.117 0.031 0.000 0.984 251 I CA -0.605 60.732 61.300 0.061 0.000 1.204 251 I CB 1.721 39.742 38.000 0.035 0.000 1.362 251 I HN 0.329 nan 8.210 nan 0.000 0.471 252 L N 4.373 125.604 121.223 0.014 0.000 2.376 252 L HA 0.663 5.003 4.340 0.000 0.000 0.258 252 L C -0.601 176.261 176.870 -0.014 0.000 1.013 252 L CA -0.701 54.139 54.840 -0.001 0.000 0.822 252 L CB 2.211 44.276 42.059 0.010 0.000 1.388 252 L HN 0.509 nan 8.230 nan 0.000 0.413 253 T N -3.858 110.684 114.554 -0.019 0.000 2.912 253 T HA 0.360 4.710 4.350 0.000 0.000 0.299 253 T C -0.553 174.137 174.700 -0.017 0.000 1.052 253 T CA -0.626 61.460 62.100 -0.024 0.000 0.996 253 T CB 1.957 70.809 68.868 -0.026 0.000 1.070 253 T HN 0.497 nan 8.240 nan 0.000 0.465 254 D N 1.556 121.946 120.400 -0.017 0.000 2.434 254 D HA 0.466 5.106 4.640 0.000 0.000 0.232 254 D C 0.648 176.946 176.300 -0.003 0.000 1.166 254 D CA 0.489 54.483 54.000 -0.010 0.000 0.830 254 D CB -0.084 40.711 40.800 -0.010 0.000 0.960 254 D HN 0.934 nan 8.370 nan 0.000 0.497 255 G N -1.210 107.590 108.800 -0.002 0.000 2.600 255 G HA2 0.500 4.460 3.960 0.000 0.000 0.293 255 G HA3 0.500 4.460 3.960 0.000 0.000 0.293 255 G C -1.452 173.453 174.900 0.009 0.000 1.408 255 G CA -0.694 44.412 45.100 0.011 0.000 0.782 255 G HN 0.073 nan 8.290 nan 0.000 0.482 256 S N -0.340 115.369 115.700 0.016 0.000 2.750 256 S HA 0.669 5.139 4.470 0.000 0.000 0.276 256 S C -1.423 173.184 174.600 0.012 0.000 1.165 256 S CA -0.869 57.333 58.200 0.004 0.000 1.047 256 S CB 1.727 64.917 63.200 -0.016 0.000 1.056 256 S HN 0.766 nan 8.310 nan 0.000 0.481 257 N N 2.450 121.163 118.700 0.021 0.000 2.599 257 N HA 0.407 5.147 4.740 0.000 0.000 0.283 257 N C -0.390 175.127 175.510 0.013 0.000 1.160 257 N CA -0.581 52.480 53.050 0.018 0.000 0.869 257 N CB 1.607 40.117 38.487 0.038 0.000 1.448 257 N HN 0.501 nan 8.380 nan 0.000 0.535 258 L N 1.771 122.985 121.223 -0.016 0.000 2.221 258 L HA 0.304 4.644 4.340 0.000 0.000 0.202 258 L C 1.871 178.753 176.870 0.021 0.000 1.074 258 L CA 1.311 56.139 54.840 -0.019 0.000 0.795 258 L CB -0.572 41.429 42.059 -0.097 0.000 0.960 258 L HN 0.546 nan 8.230 nan 0.000 0.458 259 S N -0.152 115.556 115.700 0.013 0.000 2.372 259 S HA -0.211 4.259 4.470 0.000 0.000 0.227 259 S C 1.825 176.438 174.600 0.022 0.000 1.044 259 S CA 1.421 59.635 58.200 0.023 0.000 1.050 259 S CB -0.995 62.210 63.200 0.008 0.000 0.901 259 S HN 0.642 nan 8.310 nan 0.000 0.447 260 G N 1.223 110.029 108.800 0.010 0.000 2.705 260 G HA2 -0.150 3.810 3.960 0.000 0.000 0.214 260 G HA3 -0.150 3.810 3.960 0.000 0.000 0.214 260 G C 1.120 176.046 174.900 0.044 0.000 1.321 260 G CA 0.971 46.074 45.100 0.006 0.000 0.826 260 G HN 0.420 nan 8.290 nan 0.000 0.595 261 V N 1.727 121.685 119.914 0.072 0.000 3.546 261 V HA 0.044 4.164 4.120 0.000 0.000 0.272 261 V C 2.472 178.612 176.094 0.077 0.000 1.228 261 V CA 0.381 62.735 62.300 0.091 0.000 1.184 261 V CB -0.655 31.229 31.823 0.102 0.000 0.886 261 V HN 0.285 nan 8.190 nan 0.000 0.508 262 L N 0.901 122.169 121.223 0.076 0.000 2.005 262 L HA -0.159 4.181 4.340 0.000 0.000 0.207 262 L C 2.785 179.695 176.870 0.066 0.000 1.072 262 L CA 2.051 56.943 54.840 0.086 0.000 0.744 262 L CB -0.458 41.658 42.059 0.096 0.000 0.895 262 L HN 0.603 nan 8.230 nan 0.000 0.433 263 S N -1.063 114.670 115.700 0.055 0.000 2.419 263 S HA -0.055 4.415 4.470 0.000 0.000 0.233 263 S C 0.914 175.543 174.600 0.049 0.000 1.016 263 S CA 0.005 58.232 58.200 0.045 0.000 0.974 263 S CB -1.046 62.175 63.200 0.034 0.000 0.786 263 S HN 0.084 nan 8.310 nan 0.000 0.492 264 V N 3.134 123.084 119.914 0.061 0.000 2.617 264 V HA 0.070 4.190 4.120 0.000 0.000 0.304 264 V C 0.528 176.655 176.094 0.056 0.000 1.040 264 V CA 0.146 62.484 62.300 0.064 0.000 1.149 264 V CB -0.066 31.805 31.823 0.079 0.000 0.914 264 V HN 0.404 nan 8.190 nan 0.000 0.487 265 K N 3.221 123.652 120.400 0.051 0.000 2.205 265 K HA 0.522 4.842 4.320 0.000 0.000 0.279 265 K C 1.125 177.758 176.600 0.054 0.000 1.027 265 K CA 0.319 56.635 56.287 0.049 0.000 0.932 265 K CB 1.185 33.711 32.500 0.043 0.000 1.032 265 K HN 1.053 nan 8.250 nan 0.000 0.466 266 G N 0.906 109.740 108.800 0.058 0.000 2.162 266 G HA2 -0.235 3.725 3.960 0.000 0.000 0.260 266 G HA3 -0.235 3.725 3.960 0.000 0.000 0.260 266 G C -0.077 174.867 174.900 0.073 0.000 0.976 266 G CA -0.146 44.996 45.100 0.070 0.000 0.655 266 G HN 0.429 nan 8.290 nan 0.000 0.533 267 V N 1.269 121.222 119.914 0.066 0.000 2.383 267 V HA 0.398 4.519 4.120 0.000 0.000 0.275 267 V C 0.250 176.388 176.094 0.073 0.000 1.036 267 V CA -0.620 61.722 62.300 0.069 0.000 0.889 267 V CB 1.648 33.506 31.823 0.059 0.000 0.985 267 V HN 0.332 nan 8.190 nan 0.000 0.459 268 D N 4.550 125.003 120.400 0.089 0.000 2.356 268 D HA 0.021 4.661 4.640 0.000 0.000 0.272 268 D C 0.929 177.278 176.300 0.080 0.000 1.337 268 D CA 0.249 54.307 54.000 0.096 0.000 0.970 268 D CB 1.219 42.105 40.800 0.145 0.000 1.092 268 D HN 0.299 nan 8.370 nan 0.000 0.516 269 V N 3.919 123.876 119.914 0.071 0.000 3.217 269 V HA -0.099 4.021 4.120 0.000 0.000 0.264 269 V C 2.402 178.543 176.094 0.079 0.000 1.135 269 V CA 1.139 63.487 62.300 0.080 0.000 1.142 269 V CB -0.605 31.262 31.823 0.075 0.000 0.754 269 V HN 0.627 nan 8.190 nan 0.000 0.484 270 A N 0.897 123.757 122.820 0.068 0.000 1.948 270 A HA -0.195 4.125 4.320 0.000 0.000 0.220 270 A C 1.739 179.381 177.584 0.095 0.000 1.177 270 A CA 1.779 53.855 52.037 0.065 0.000 0.636 270 A CB -0.189 18.853 19.000 0.069 0.000 0.815 270 A HN 0.594 nan 8.150 nan 0.000 0.449 271 K N -0.665 119.800 120.400 0.109 0.000 3.165 271 K HA 0.387 4.707 4.320 0.000 0.000 0.206 271 K C -1.037 175.504 176.600 -0.099 0.000 1.123 271 K CA -0.264 56.073 56.287 0.083 0.000 0.978 271 K CB 1.565 34.236 32.500 0.286 0.000 0.749 271 K HN 0.076 nan 8.250 nan 0.000 0.454 272 V N 1.905 121.811 119.914 -0.012 0.000 2.479 272 V HA 0.029 4.149 4.120 0.000 0.000 0.281 272 V C 0.281 176.332 176.094 -0.071 0.000 1.031 272 V CA 0.216 62.480 62.300 -0.060 0.000 1.038 272 V CB 0.670 32.514 31.823 0.035 0.000 0.981 272 V HN 0.383 nan 8.190 nan 0.000 0.478 273 E N 3.429 123.532 120.200 -0.162 0.000 2.171 273 E HA 0.572 4.922 4.350 0.000 0.000 0.271 273 E C -0.404 176.131 176.600 -0.107 0.000 0.916 273 E CA -0.371 55.953 56.400 -0.126 0.000 0.774 273 E CB 1.507 31.105 29.700 -0.169 0.000 1.128 273 E HN 0.811 nan 8.360 nan 0.000 0.403 274 T N 2.076 116.574 114.554 -0.093 0.000 2.633 274 T HA 0.323 4.673 4.350 0.000 0.000 0.262 274 T C 0.162 174.823 174.700 -0.065 0.000 0.920 274 T CA -0.763 61.283 62.100 -0.090 0.000 1.062 274 T CB 0.679 69.471 68.868 -0.128 0.000 1.390 274 T HN 0.704 nan 8.240 nan 0.000 0.549 275 N N -1.326 117.338 118.700 -0.061 0.000 2.036 275 N HA 0.074 4.814 4.740 0.000 0.000 0.224 275 N C -0.834 174.650 175.510 -0.043 0.000 1.381 275 N CA -0.412 52.613 53.050 -0.042 0.000 0.746 275 N CB 0.084 38.553 38.487 -0.029 0.000 1.213 275 N HN 0.406 nan 8.380 nan 0.000 0.524 276 N N 1.772 120.436 118.700 -0.060 0.000 2.476 276 N HA 0.253 4.993 4.740 0.000 0.000 0.257 276 N C -0.108 175.360 175.510 -0.069 0.000 0.970 276 N CA -0.652 52.365 53.050 -0.056 0.000 0.938 276 N CB 0.953 39.407 38.487 -0.055 0.000 1.144 276 N HN 0.061 nan 8.380 nan 0.000 0.500 277 I N 1.721 122.263 120.570 -0.047 0.000 3.233 277 I HA 0.103 4.273 4.170 0.000 0.000 0.231 277 I C 2.034 178.127 176.117 -0.040 0.000 1.255 277 I CA -0.074 61.200 61.300 -0.043 0.000 0.809 277 I CB 0.066 38.053 38.000 -0.022 0.000 1.688 277 I HN 0.775 nan 8.210 nan 0.000 0.910 278 R N 0.007 120.490 120.500 -0.028 0.000 4.173 278 R HA -0.289 4.051 4.340 0.000 0.000 0.377 278 R C 1.451 177.729 176.300 -0.036 0.000 0.803 278 R CA 2.361 58.448 56.100 -0.022 0.000 1.804 278 R CB -1.068 29.223 30.300 -0.015 0.000 2.329 278 R HN 0.856 nan 8.270 nan 0.000 0.479 279 E N -0.230 119.933 120.200 -0.061 0.000 2.044 279 E HA 0.029 4.379 4.350 0.000 0.000 0.209 279 E C 2.092 178.606 176.600 -0.143 0.000 0.917 279 E CA 0.683 57.025 56.400 -0.097 0.000 0.963 279 E CB -0.257 29.372 29.700 -0.117 0.000 0.919 279 E HN 0.240 nan 8.360 nan 0.000 0.528 280 I N 1.533 121.966 120.570 -0.227 0.000 2.247 280 I HA -0.426 3.744 4.170 0.000 0.000 0.249 280 I C 2.464 178.515 176.117 -0.110 0.000 1.027 280 I CA 1.791 62.914 61.300 -0.294 0.000 1.316 280 I CB -1.133 36.742 38.000 -0.207 0.000 1.007 280 I HN 0.520 nan 8.210 nan 0.000 0.430 281 E N 1.638 121.809 120.200 -0.049 0.000 1.984 281 E HA -0.270 4.080 4.350 0.000 0.000 0.203 281 E C 1.822 178.444 176.600 0.036 0.000 0.998 281 E CA 1.929 58.333 56.400 0.006 0.000 0.865 281 E CB -0.213 29.488 29.700 0.002 0.000 0.806 281 E HN 0.707 nan 8.360 nan 0.000 0.504 282 E N -0.231 119.983 120.200 0.024 0.000 2.510 282 E HA -0.096 4.254 4.350 0.000 0.000 0.202 282 E C 1.574 178.216 176.600 0.069 0.000 1.072 282 E CA 0.814 57.237 56.400 0.039 0.000 0.883 282 E CB 0.263 29.976 29.700 0.023 0.000 0.818 282 E HN 0.142 nan 8.360 nan 0.000 0.548 283 V N -0.886 119.089 119.914 0.101 0.000 3.484 283 V HA 0.093 4.213 4.120 0.000 0.000 0.252 283 V C 0.600 176.989 176.094 0.492 0.000 1.282 283 V CA 0.181 62.604 62.300 0.206 0.000 1.104 283 V CB -0.013 31.887 31.823 0.129 0.000 0.868 283 V HN 0.202 nan 8.190 nan 0.000 0.457 284 F N 1.206 121.158 119.950 0.003 0.000 2.729 284 F HA 0.694 5.221 4.527 0.000 0.000 0.315 284 F C 1.157 176.959 175.800 0.004 0.000 1.102 284 F CA -0.528 57.474 58.000 0.004 0.000 1.204 284 F CB 0.366 39.368 39.000 0.003 0.000 1.052 284 F HN 0.229 nan 8.300 nan 0.000 0.551 285 G N 0.703 109.607 108.800 0.174 0.000 2.719 285 G HA2 -0.190 3.770 3.960 0.000 0.000 0.686 285 G HA3 -0.190 3.770 3.960 0.000 0.000 0.686 285 G C 0.751 175.699 174.900 0.081 0.000 1.201 285 G CA -0.492 44.666 45.100 0.097 0.000 0.768 285 G HN 0.114 nan 8.290 nan 0.000 0.629 286 I N 1.072 121.674 120.570 0.053 0.000 2.091 286 I HA -0.220 3.950 4.170 0.000 0.000 0.239 286 I C 2.701 178.842 176.117 0.041 0.000 1.061 286 I CA 2.089 63.413 61.300 0.040 0.000 1.317 286 I CB -0.314 37.703 38.000 0.029 0.000 1.031 286 I HN 0.685 nan 8.210 nan 0.000 0.401 287 E N 1.305 121.529 120.200 0.039 0.000 2.114 287 E HA -0.312 4.038 4.350 0.000 0.000 0.199 287 E C 2.319 178.948 176.600 0.049 0.000 1.008 287 E CA 1.715 58.137 56.400 0.037 0.000 0.810 287 E CB -0.786 28.933 29.700 0.032 0.000 0.739 287 E HN 0.617 nan 8.360 nan 0.000 0.456 288 A N 1.918 124.781 122.820 0.072 0.000 1.873 288 A HA -0.163 4.157 4.320 0.000 0.000 0.218 288 A C 2.533 180.157 177.584 0.067 0.000 1.193 288 A CA 2.753 54.851 52.037 0.102 0.000 0.629 288 A CB -0.877 18.236 19.000 0.188 0.000 0.826 288 A HN 0.325 nan 8.150 nan 0.000 0.447 289 A N -0.586 122.265 122.820 0.050 0.000 1.865 289 A HA -0.216 4.104 4.320 0.000 0.000 0.217 289 A C 2.260 179.856 177.584 0.020 0.000 1.191 289 A CA 1.953 54.003 52.037 0.022 0.000 0.623 289 A CB -0.673 18.337 19.000 0.017 0.000 0.826 289 A HN 0.559 nan 8.150 nan 0.000 0.444 290 R N -0.739 119.775 120.500 0.025 0.000 2.143 290 R HA -0.227 4.113 4.340 0.000 0.000 0.239 290 R C 2.121 178.433 176.300 0.020 0.000 1.126 290 R CA 2.032 58.145 56.100 0.020 0.000 0.927 290 R CB -0.420 29.892 30.300 0.021 0.000 0.860 290 R HN 0.526 nan 8.270 nan 0.000 0.433 291 E N 0.518 120.733 120.200 0.026 0.000 2.267 291 E HA -0.184 4.166 4.350 0.000 0.000 0.197 291 E C 1.822 178.436 176.600 0.023 0.000 0.998 291 E CA 0.775 57.191 56.400 0.025 0.000 0.830 291 E CB -0.158 29.561 29.700 0.031 0.000 0.751 291 E HN 0.336 nan 8.360 nan 0.000 0.491 292 I N 0.707 121.288 120.570 0.019 0.000 2.133 292 I HA -0.248 3.922 4.170 0.000 0.000 0.238 292 I C 2.115 178.237 176.117 0.008 0.000 1.074 292 I CA 1.074 62.380 61.300 0.010 0.000 1.342 292 I CB -0.415 37.582 38.000 -0.005 0.000 1.053 292 I HN -0.002 nan 8.210 nan 0.000 0.404 293 I N 0.759 121.333 120.570 0.007 0.000 2.121 293 I HA -0.408 3.763 4.170 0.000 0.000 0.243 293 I C 2.481 178.605 176.117 0.013 0.000 1.047 293 I CA 2.379 63.685 61.300 0.009 0.000 1.308 293 I CB -0.767 37.239 38.000 0.010 0.000 1.015 293 I HN 0.280 nan 8.210 nan 0.000 0.410 294 I N -0.359 120.220 120.570 0.015 0.000 2.264 294 I HA -0.301 3.869 4.170 0.000 0.000 0.248 294 I C 2.694 178.822 176.117 0.017 0.000 1.111 294 I CA 1.577 62.887 61.300 0.017 0.000 1.382 294 I CB -0.377 37.633 38.000 0.016 0.000 1.060 294 I HN 0.205 nan 8.210 nan 0.000 0.418 295 R N 0.227 120.737 120.500 0.016 0.000 2.254 295 R HA -0.002 4.338 4.340 0.000 0.000 0.193 295 R C 1.437 177.745 176.300 0.014 0.000 0.929 295 R CA 0.221 56.331 56.100 0.017 0.000 1.038 295 R CB 0.342 30.654 30.300 0.019 0.000 1.009 295 R HN 0.007 nan 8.270 nan 0.000 0.512 296 E N 0.222 120.428 120.200 0.010 0.000 2.359 296 E HA 0.112 4.462 4.350 0.000 0.000 0.187 296 E C 0.559 177.164 176.600 0.008 0.000 1.081 296 E CA 0.260 56.664 56.400 0.006 0.000 0.929 296 E CB 0.125 29.825 29.700 -0.000 0.000 1.086 296 E HN 0.391 nan 8.360 nan 0.000 0.462 297 I N -2.288 118.290 120.570 0.012 0.000 3.669 297 I HA -0.054 4.116 4.170 0.000 0.000 0.255 297 I C 1.771 177.898 176.117 0.016 0.000 1.144 297 I CA 0.011 61.319 61.300 0.014 0.000 1.447 297 I CB -0.262 37.748 38.000 0.017 0.000 1.622 297 I HN -0.085 nan 8.210 nan 0.000 0.435 298 S N 1.352 117.064 115.700 0.019 0.000 2.429 298 S HA -0.368 4.102 4.470 0.000 0.000 0.251 298 S C 1.861 176.471 174.600 0.016 0.000 1.104 298 S CA 2.439 60.651 58.200 0.020 0.000 1.130 298 S CB -0.390 62.821 63.200 0.019 0.000 1.000 298 S HN 0.292 nan 8.310 nan 0.000 0.449 299 K N 0.556 120.964 120.400 0.014 0.000 1.973 299 K HA -0.068 4.252 4.320 0.000 0.000 0.210 299 K C 1.997 178.604 176.600 0.010 0.000 1.045 299 K CA 1.472 57.766 56.287 0.012 0.000 0.937 299 K CB -0.424 32.083 32.500 0.011 0.000 0.721 299 K HN 0.182 nan 8.250 nan 0.000 0.438 300 V N 2.030 121.949 119.914 0.009 0.000 2.242 300 V HA -0.341 3.779 4.120 0.000 0.000 0.257 300 V C 2.243 178.341 176.094 0.008 0.000 1.073 300 V CA 2.430 64.734 62.300 0.007 0.000 1.058 300 V CB -0.870 30.957 31.823 0.007 0.000 0.664 300 V HN 0.459 nan 8.190 nan 0.000 0.451 301 L N -0.259 120.970 121.223 0.010 0.000 2.418 301 L HA 0.417 4.757 4.340 0.000 0.000 0.218 301 L C 2.303 179.179 176.870 0.010 0.000 1.125 301 L CA 1.592 56.438 54.840 0.010 0.000 0.835 301 L CB -1.430 40.636 42.059 0.011 0.000 0.953 301 L HN 0.111 nan 8.230 nan 0.000 0.454 302 A N -0.006 122.821 122.820 0.012 0.000 1.908 302 A HA -0.152 4.168 4.320 0.000 0.000 0.218 302 A C 1.299 178.889 177.584 0.010 0.000 1.181 302 A CA 1.218 53.262 52.037 0.012 0.000 0.627 302 A CB -0.540 18.468 19.000 0.013 0.000 0.818 302 A HN 0.519 nan 8.150 nan 0.000 0.445 303 E N -0.663 119.542 120.200 0.008 0.000 2.073 303 E HA 0.393 4.743 4.350 0.000 0.000 0.269 303 E C -0.022 176.582 176.600 0.006 0.000 0.917 303 E CA -0.243 56.161 56.400 0.007 0.000 0.757 303 E CB 0.425 30.129 29.700 0.006 0.000 1.111 303 E HN 0.367 nan 8.360 nan 0.000 0.410 304 Q N 1.768 121.571 119.800 0.005 0.000 1.700 304 Q HA 0.137 4.477 4.340 0.000 0.000 0.157 304 Q C 0.302 176.305 176.000 0.004 0.000 0.667 304 Q CA 0.648 56.454 55.803 0.004 0.000 0.718 304 Q CB 0.850 29.591 28.738 0.005 0.000 1.160 304 Q HN 0.671 nan 8.270 nan 0.000 0.356 305 G N 1.017 109.820 108.800 0.005 0.000 2.373 305 G HA2 -0.023 3.937 3.960 0.000 0.000 0.634 305 G HA3 -0.023 3.937 3.960 0.000 0.000 0.634 305 G C -1.066 173.838 174.900 0.006 0.000 1.267 305 G CA -0.555 44.548 45.100 0.005 0.000 1.008 305 G HN 0.107 nan 8.290 nan 0.000 0.497 306 L N 0.147 121.374 121.223 0.006 0.000 4.111 306 L HA -0.095 4.245 4.340 0.000 0.000 0.508 306 L C -0.125 176.753 176.870 0.012 0.000 1.131 306 L CA 0.957 55.802 54.840 0.008 0.000 0.614 306 L CB -0.035 42.027 42.059 0.006 0.000 0.820 306 L HN 0.514 nan 8.230 nan 0.000 0.967 307 D N 2.304 122.714 120.400 0.017 0.000 2.414 307 D HA 0.275 4.915 4.640 0.000 0.000 0.232 307 D C -0.335 175.988 176.300 0.038 0.000 1.070 307 D CA -0.321 53.694 54.000 0.025 0.000 0.839 307 D CB 2.007 42.822 40.800 0.024 0.000 1.079 307 D HN 0.290 nan 8.370 nan 0.000 0.521 308 V N 3.197 123.139 119.914 0.045 0.000 2.521 308 V HA 0.044 4.164 4.120 0.000 0.000 0.286 308 V C 0.437 176.609 176.094 0.131 0.000 1.034 308 V CA -0.374 61.978 62.300 0.088 0.000 1.045 308 V CB 1.079 32.935 31.823 0.055 0.000 0.974 308 V HN 0.503 nan 8.190 nan 0.000 0.480 309 D N 4.519 125.026 120.400 0.179 0.000 2.370 309 D HA -0.061 4.579 4.640 0.000 0.000 0.235 309 D C 0.947 177.282 176.300 0.059 0.000 1.228 309 D CA 0.380 54.431 54.000 0.085 0.000 0.884 309 D CB 0.866 41.675 40.800 0.015 0.000 1.201 309 D HN 0.492 nan 8.370 nan 0.000 0.456 310 I N 1.659 122.223 120.570 -0.010 0.000 2.617 310 I HA -0.100 4.070 4.170 0.000 0.000 0.256 310 I C 2.376 178.467 176.117 -0.043 0.000 1.167 310 I CA 0.229 61.525 61.300 -0.006 0.000 1.469 310 I CB -0.272 37.726 38.000 -0.005 0.000 1.098 310 I HN 0.228 nan 8.210 nan 0.000 0.436 311 R N 0.373 120.792 120.500 -0.135 0.000 2.140 311 R HA -0.227 4.113 4.340 0.000 0.000 0.250 311 R C 2.128 178.339 176.300 -0.148 0.000 1.150 311 R CA 1.841 57.829 56.100 -0.187 0.000 0.966 311 R CB -1.297 28.816 30.300 -0.312 0.000 0.869 311 R HN 0.518 nan 8.270 nan 0.000 0.445 312 H N -0.176 118.894 119.070 0.000 0.000 2.276 312 H HA -0.005 4.551 4.556 0.000 0.000 0.301 312 H C 1.793 177.121 175.328 -0.001 0.000 1.073 312 H CA 1.404 57.451 56.048 -0.001 0.000 1.311 312 H CB -0.151 29.611 29.762 -0.001 0.000 1.379 312 H HN 0.076 nan 8.280 nan 0.000 0.494 313 I N 0.548 121.196 120.570 0.130 0.000 2.850 313 I HA -0.181 3.989 4.170 0.000 0.000 0.266 313 I C 1.613 177.753 176.117 0.039 0.000 1.257 313 I CA 0.714 62.055 61.300 0.069 0.000 1.465 313 I CB -0.778 37.254 38.000 0.053 0.000 1.091 313 I HN 0.229 nan 8.210 nan 0.000 0.467 314 L N 0.888 122.127 121.223 0.026 0.000 1.961 314 L HA -0.116 4.224 4.340 0.000 0.000 0.209 314 L C 2.650 179.530 176.870 0.017 0.000 1.075 314 L CA 1.554 56.401 54.840 0.012 0.000 0.749 314 L CB -1.306 40.750 42.059 -0.006 0.000 0.890 314 L HN 0.250 nan 8.230 nan 0.000 0.433 315 L N -0.249 120.986 121.223 0.020 0.000 1.991 315 L HA -0.336 4.004 4.340 0.000 0.000 0.221 315 L C 2.619 179.501 176.870 0.021 0.000 1.079 315 L CA 1.695 56.547 54.840 0.021 0.000 0.778 315 L CB -0.280 41.798 42.059 0.033 0.000 0.893 315 L HN 0.245 nan 8.230 nan 0.000 0.437 316 I N -0.114 120.474 120.570 0.031 0.000 2.065 316 I HA -0.393 3.777 4.170 0.000 0.000 0.236 316 I C 2.845 178.971 176.117 0.015 0.000 1.028 316 I CA 1.932 63.245 61.300 0.022 0.000 1.299 316 I CB -1.680 36.337 38.000 0.027 0.000 1.015 316 I HN 0.346 nan 8.210 nan 0.000 0.396 317 A N 0.704 123.535 122.820 0.018 0.000 1.873 317 A HA -0.280 4.040 4.320 0.000 0.000 0.218 317 A C 2.039 179.630 177.584 0.012 0.000 1.193 317 A CA 2.352 54.398 52.037 0.015 0.000 0.629 317 A CB -0.933 18.077 19.000 0.016 0.000 0.826 317 A HN 0.462 nan 8.150 nan 0.000 0.447 318 D N -0.682 119.725 120.400 0.011 0.000 2.315 318 D HA -0.093 4.547 4.640 0.000 0.000 0.211 318 D C 1.832 178.135 176.300 0.006 0.000 0.977 318 D CA 1.226 55.231 54.000 0.008 0.000 0.894 318 D CB -0.022 40.782 40.800 0.007 0.000 0.910 318 D HN 0.249 nan 8.370 nan 0.000 0.490 319 V N -0.009 119.909 119.914 0.005 0.000 2.725 319 V HA -0.068 4.052 4.120 0.000 0.000 0.247 319 V C 2.335 178.430 176.094 0.002 0.000 1.058 319 V CA 0.724 63.024 62.300 0.001 0.000 1.080 319 V CB -0.122 31.698 31.823 -0.005 0.000 0.713 319 V HN 0.151 nan 8.190 nan 0.000 0.465 320 M N -0.179 119.425 119.600 0.006 0.000 2.349 320 M HA -0.082 4.398 4.480 0.000 0.000 0.266 320 M C 1.855 178.161 176.300 0.011 0.000 1.076 320 M CA 1.435 56.740 55.300 0.009 0.000 1.126 320 M CB -0.372 32.236 32.600 0.012 0.000 1.392 320 M HN 0.252 nan 8.290 nan 0.000 0.440 321 T N -0.235 114.326 114.554 0.010 0.000 3.129 321 T HA 0.111 4.461 4.350 0.000 0.000 0.251 321 T C 0.711 175.417 174.700 0.011 0.000 1.117 321 T CA 0.119 62.226 62.100 0.012 0.000 1.034 321 T CB -0.129 68.747 68.868 0.013 0.000 0.968 321 T HN 0.145 nan 8.240 nan 0.000 0.526 322 R N 1.025 121.530 120.500 0.009 0.000 2.668 322 R HA 0.424 4.764 4.340 0.000 0.000 0.268 322 R C 1.553 177.859 176.300 0.010 0.000 1.232 322 R CA 0.289 56.394 56.100 0.008 0.000 1.166 322 R CB -0.595 29.708 30.300 0.005 0.000 1.179 322 R HN 0.045 nan 8.270 nan 0.000 0.606 323 T N -1.260 113.299 114.554 0.009 0.000 9.777 323 T HA -0.246 4.104 4.350 0.000 0.000 0.380 323 T C 1.061 175.768 174.700 0.012 0.000 1.708 323 T CA 2.233 64.339 62.100 0.010 0.000 2.643 323 T CB -1.483 67.392 68.868 0.012 0.000 2.761 323 T HN 1.013 nan 8.240 nan 0.000 1.136 324 G N 0.634 109.441 108.800 0.013 0.000 2.205 324 G HA2 -0.244 3.716 3.960 0.000 0.000 0.261 324 G HA3 -0.244 3.716 3.960 0.000 0.000 0.261 324 G C 0.129 175.039 174.900 0.016 0.000 0.980 324 G CA 0.571 45.679 45.100 0.014 0.000 0.632 324 G HN 1.507 nan 8.290 nan 0.000 0.533 325 I N -2.563 118.016 120.570 0.015 0.000 3.343 325 I HA 0.780 4.950 4.170 0.000 0.000 0.315 325 I C 0.227 176.354 176.117 0.016 0.000 1.153 325 I CA -1.547 59.763 61.300 0.016 0.000 0.952 325 I CB 1.248 39.256 38.000 0.014 0.000 1.287 325 I HN 0.295 nan 8.210 nan 0.000 0.472 326 V N 4.875 124.798 119.914 0.015 0.000 2.266 326 V HA 0.159 4.279 4.120 0.000 0.000 0.240 326 V C 0.867 176.975 176.094 0.023 0.000 1.225 326 V CA -0.292 62.018 62.300 0.017 0.000 1.237 326 V CB -1.121 30.709 31.823 0.013 0.000 1.343 326 V HN 0.790 nan 8.190 nan 0.000 0.496 327 R N 5.211 125.725 120.500 0.024 0.000 2.401 327 R HA 0.312 4.652 4.340 0.000 0.000 0.299 327 R C -0.405 175.915 176.300 0.034 0.000 1.064 327 R CA -0.267 55.852 56.100 0.032 0.000 1.000 327 R CB 0.580 30.896 30.300 0.028 0.000 0.973 327 R HN 0.640 nan 8.270 nan 0.000 0.438 328 Q N 2.858 122.686 119.800 0.047 0.000 2.243 328 Q HA 0.166 4.506 4.340 0.000 0.000 0.252 328 Q C 1.052 177.084 176.000 0.053 0.000 0.909 328 Q CA -0.502 55.330 55.803 0.048 0.000 0.922 328 Q CB 1.977 30.749 28.738 0.057 0.000 1.215 328 Q HN 0.679 nan 8.270 nan 0.000 0.427 329 I N 1.445 122.039 120.570 0.040 0.000 2.236 329 I HA -0.272 3.898 4.170 0.000 0.000 0.249 329 I C 1.361 177.514 176.117 0.061 0.000 1.102 329 I CA 1.284 62.602 61.300 0.030 0.000 1.365 329 I CB -0.248 37.762 38.000 0.016 0.000 1.051 329 I HN 0.804 nan 8.210 nan 0.000 0.420 330 G N -0.570 108.291 108.800 0.102 0.000 2.447 330 G HA2 -0.109 3.851 3.960 0.000 0.000 0.269 330 G HA3 -0.109 3.851 3.960 0.000 0.000 0.269 330 G C 1.010 176.056 174.900 0.244 0.000 1.455 330 G CA 0.168 45.375 45.100 0.177 0.000 1.061 330 G HN 0.250 nan 8.290 nan 0.000 0.545 331 R N -0.970 119.616 120.500 0.143 0.000 2.119 331 R HA -0.136 4.204 4.340 0.000 0.000 0.246 331 R C 0.138 176.396 176.300 -0.070 0.000 1.146 331 R CA 1.357 57.447 56.100 -0.016 0.000 0.962 331 R CB -0.286 29.767 30.300 -0.412 0.000 0.863 331 R HN 0.541 nan 8.270 nan 0.000 0.442 332 H N -1.619 117.524 119.070 0.122 0.000 2.481 332 H HA 0.418 4.974 4.556 0.000 0.000 0.333 332 H C 0.542 175.915 175.328 0.076 0.000 1.066 332 H CA 0.173 56.273 56.048 0.088 0.000 1.209 332 H CB 1.812 31.604 29.762 0.051 0.000 1.445 332 H HN 0.478 nan 8.280 nan 0.000 0.488 333 G N 1.669 110.581 108.800 0.186 0.000 2.169 333 G HA2 -0.244 3.716 3.960 0.000 0.000 0.173 333 G HA3 -0.244 3.716 3.960 0.000 0.000 0.173 333 G C 0.250 175.195 174.900 0.075 0.000 2.429 333 G CA 0.354 45.519 45.100 0.108 0.000 1.467 333 G HN 0.504 nan 8.290 nan 0.000 0.454 334 V N 1.380 121.328 119.914 0.056 0.000 3.090 334 V HA 0.161 4.281 4.120 0.000 0.000 0.237 334 V C 2.976 179.060 176.094 -0.017 0.000 1.209 334 V CA 2.878 65.187 62.300 0.015 0.000 1.209 334 V CB 0.097 31.918 31.823 -0.003 0.000 0.971 334 V HN 0.863 nan 8.190 nan 0.000 0.477 335 T N 0.342 114.868 114.554 -0.048 0.000 2.607 335 T HA -0.049 4.301 4.350 0.000 0.000 0.267 335 T C 1.156 175.809 174.700 -0.079 0.000 1.049 335 T CA 1.161 63.152 62.100 -0.180 0.000 1.162 335 T CB -1.003 67.599 68.868 -0.443 0.000 0.863 335 T HN 0.666 nan 8.240 nan 0.000 0.424 336 G N 1.346 110.186 108.800 0.067 0.000 2.403 336 G HA2 0.474 4.434 3.960 0.000 0.000 0.259 336 G HA3 0.474 4.434 3.960 0.000 0.000 0.259 336 G C 0.462 175.405 174.900 0.071 0.000 1.244 336 G CA -0.006 45.150 45.100 0.094 0.000 0.849 336 G HN 0.520 nan 8.290 nan 0.000 0.532 337 E N 1.031 121.254 120.200 0.039 0.000 2.512 337 E HA 0.007 4.357 4.350 0.000 0.000 0.281 337 E C 0.228 176.839 176.600 0.019 0.000 1.098 337 E CA -0.025 56.396 56.400 0.035 0.000 2.055 337 E CB 0.091 29.802 29.700 0.018 0.000 2.653 337 E HN 0.315 nan 8.360 nan 0.000 1.080 338 K N 1.231 121.628 120.400 -0.004 0.000 2.817 338 K HA 0.281 4.601 4.320 0.000 0.000 0.183 338 K C -0.554 176.029 176.600 -0.027 0.000 1.145 338 K CA 0.033 56.315 56.287 -0.010 0.000 1.114 338 K CB 0.500 32.998 32.500 -0.004 0.000 0.767 338 K HN 0.291 nan 8.250 nan 0.000 0.453 339 N N -0.274 118.399 118.700 -0.045 0.000 2.495 339 N HA 0.114 4.854 4.740 0.000 0.000 0.294 339 N C 0.007 175.466 175.510 -0.085 0.000 1.276 339 N CA -0.499 52.513 53.050 -0.064 0.000 0.973 339 N CB 0.057 38.498 38.487 -0.075 0.000 1.143 339 N HN -0.225 nan 8.380 nan 0.000 0.589 340 S N -0.321 115.311 115.700 -0.114 0.000 2.505 340 S HA 0.104 4.574 4.470 0.000 0.000 0.276 340 S C 1.570 176.068 174.600 -0.170 0.000 1.274 340 S CA -0.679 57.417 58.200 -0.173 0.000 1.053 340 S CB -0.173 62.859 63.200 -0.279 0.000 0.919 340 S HN 0.475 nan 8.310 nan 0.000 0.490 341 V N 5.353 125.175 119.914 -0.153 0.000 2.527 341 V HA -0.225 3.895 4.120 0.000 0.000 0.255 341 V C 1.778 177.786 176.094 -0.143 0.000 1.081 341 V CA 1.842 64.062 62.300 -0.133 0.000 1.092 341 V CB -1.232 30.545 31.823 -0.077 0.000 0.673 341 V HN 0.782 nan 8.190 nan 0.000 0.470 342 L N 1.336 122.477 121.223 -0.138 0.000 1.971 342 L HA -0.103 4.237 4.340 0.000 0.000 0.215 342 L C 3.045 179.872 176.870 -0.071 0.000 1.072 342 L CA 2.652 57.438 54.840 -0.090 0.000 0.758 342 L CB -1.331 40.677 42.059 -0.085 0.000 0.889 342 L HN 0.361 nan 8.230 nan 0.000 0.433 343 A N -0.159 122.612 122.820 -0.082 0.000 1.896 343 A HA -0.341 3.979 4.320 0.000 0.000 0.220 343 A C 2.407 179.961 177.584 -0.050 0.000 1.206 343 A CA 2.534 54.535 52.037 -0.059 0.000 0.647 343 A CB -0.710 18.240 19.000 -0.083 0.000 0.828 343 A HN 0.352 nan 8.150 nan 0.000 0.455 344 R N -0.596 119.807 120.500 -0.163 0.000 2.094 344 R HA -0.116 4.224 4.340 0.000 0.000 0.239 344 R C 2.253 178.479 176.300 -0.123 0.000 1.137 344 R CA 1.705 57.628 56.100 -0.295 0.000 0.943 344 R CB -0.612 29.079 30.300 -1.014 0.000 0.850 344 R HN 0.523 nan 8.270 nan 0.000 0.433 345 A N -0.108 122.651 122.820 -0.102 0.000 2.235 345 A HA 0.183 4.503 4.320 0.000 0.000 0.208 345 A C 1.810 179.428 177.584 0.057 0.000 1.172 345 A CA 1.073 53.140 52.037 0.051 0.000 0.786 345 A CB -0.270 18.767 19.000 0.061 0.000 0.804 345 A HN 0.384 nan 8.150 nan 0.000 0.479 346 A N -1.698 121.159 122.820 0.063 0.000 2.267 346 A HA 0.471 4.791 4.320 0.000 0.000 0.213 346 A C 0.216 177.894 177.584 0.156 0.000 1.192 346 A CA 0.033 52.120 52.037 0.084 0.000 0.851 346 A CB -0.099 18.941 19.000 0.067 0.000 0.881 346 A HN 0.477 nan 8.150 nan 0.000 0.494 347 F N 1.155 121.095 119.950 -0.016 0.000 2.460 347 F HA 0.469 4.996 4.527 0.000 0.000 0.341 347 F C 0.630 176.437 175.800 0.013 0.000 1.130 347 F CA -0.968 57.026 58.000 -0.010 0.000 0.962 347 F CB 0.682 39.666 39.000 -0.026 0.000 1.171 347 F HN 0.351 nan 8.300 nan 0.000 0.436 348 E N 1.419 121.318 120.200 -0.501 0.000 3.182 348 E HA -0.297 4.053 4.350 0.000 0.000 0.399 348 E C -0.423 176.063 176.600 -0.191 0.000 1.476 348 E CA 1.520 57.627 56.400 -0.487 0.000 1.220 348 E CB -1.511 27.724 29.700 -0.775 0.000 1.538 348 E HN 0.484 nan 8.360 nan 0.000 0.480 349 V N 1.820 121.666 119.914 -0.113 0.000 2.775 349 V HA 0.272 4.393 4.120 0.000 0.000 0.299 349 V C 0.900 177.051 176.094 0.095 0.000 1.062 349 V CA 1.670 63.958 62.300 -0.020 0.000 1.063 349 V CB 1.492 33.288 31.823 -0.044 0.000 0.994 349 V HN 0.701 nan 8.190 nan 0.000 0.483 350 T N 3.596 118.190 114.554 0.067 0.000 3.467 350 T HA 0.058 4.408 4.350 0.000 0.000 0.258 350 T C 1.559 176.305 174.700 0.078 0.000 0.999 350 T CA 0.998 63.159 62.100 0.101 0.000 1.148 350 T CB -0.319 68.582 68.868 0.054 0.000 1.186 350 T HN 0.861 nan 8.240 nan 0.000 0.401 351 V N 2.045 121.980 119.914 0.034 0.000 2.295 351 V HA -0.391 3.729 4.120 0.000 0.000 0.262 351 V C 2.005 178.105 176.094 0.010 0.000 1.098 351 V CA 2.265 64.575 62.300 0.017 0.000 1.095 351 V CB -1.129 30.694 31.823 -0.000 0.000 0.704 351 V HN 0.393 nan 8.190 nan 0.000 0.454 352 K N -1.589 118.803 120.400 -0.015 0.000 1.992 352 K HA -0.033 4.287 4.320 0.000 0.000 0.210 352 K C 2.271 178.853 176.600 -0.031 0.000 1.036 352 K CA 1.085 57.336 56.287 -0.059 0.000 0.946 352 K CB -0.533 31.882 32.500 -0.143 0.000 0.742 352 K HN 0.534 nan 8.250 nan 0.000 0.442 353 H N 1.255 120.336 119.070 0.017 0.000 2.273 353 H HA -0.252 4.304 4.556 0.000 0.000 0.284 353 H C 2.308 177.642 175.328 0.010 0.000 1.113 353 H CA 2.278 58.337 56.048 0.019 0.000 1.169 353 H CB -0.809 28.967 29.762 0.023 0.000 1.349 353 H HN 0.088 nan 8.280 nan 0.000 0.484 354 L N 0.297 121.609 121.223 0.148 0.000 2.013 354 L HA -0.241 4.099 4.340 0.000 0.000 0.212 354 L C 2.965 179.864 176.870 0.049 0.000 1.073 354 L CA 1.260 56.147 54.840 0.078 0.000 0.753 354 L CB -0.577 41.516 42.059 0.056 0.000 0.890 354 L HN 0.186 nan 8.230 nan 0.000 0.432 355 L N -0.900 120.345 121.223 0.037 0.000 2.072 355 L HA -0.144 4.196 4.340 0.000 0.000 0.205 355 L C 2.057 178.938 176.870 0.019 0.000 1.079 355 L CA 1.190 56.043 54.840 0.021 0.000 0.752 355 L CB -0.939 41.126 42.059 0.011 0.000 0.906 355 L HN 0.367 nan 8.230 nan 0.000 0.436 356 D N 0.822 121.234 120.400 0.020 0.000 2.269 356 D HA -0.067 4.573 4.640 0.000 0.000 0.208 356 D C 1.940 178.261 176.300 0.034 0.000 0.963 356 D CA 1.231 55.242 54.000 0.019 0.000 0.864 356 D CB 0.329 41.133 40.800 0.006 0.000 0.936 356 D HN 0.306 nan 8.370 nan 0.000 0.505 357 A N 0.301 123.151 122.820 0.050 0.000 2.275 357 A HA 0.407 4.727 4.320 0.000 0.000 0.212 357 A C 1.899 179.498 177.584 0.024 0.000 1.201 357 A CA 0.720 52.784 52.037 0.044 0.000 0.843 357 A CB 0.242 19.278 19.000 0.059 0.000 0.873 357 A HN 0.187 nan 8.150 nan 0.000 0.492 358 A N -1.305 121.528 122.820 0.021 0.000 2.192 358 A HA 0.608 4.928 4.320 0.000 0.000 0.208 358 A C 2.027 179.618 177.584 0.012 0.000 1.220 358 A CA 1.019 53.065 52.037 0.014 0.000 0.900 358 A CB -0.276 18.732 19.000 0.014 0.000 0.937 358 A HN 0.724 nan 8.150 nan 0.000 0.487 359 A N -0.117 122.711 122.820 0.013 0.000 1.975 359 A HA 0.081 4.401 4.320 0.000 0.000 0.215 359 A C 2.022 179.611 177.584 0.009 0.000 1.170 359 A CA 0.718 52.761 52.037 0.009 0.000 0.656 359 A CB -0.295 18.709 19.000 0.007 0.000 0.821 359 A HN 0.338 nan 8.150 nan 0.000 0.449 360 R N -1.070 119.437 120.500 0.011 0.000 2.323 360 R HA 0.106 4.446 4.340 0.000 0.000 0.198 360 R C 1.635 177.940 176.300 0.009 0.000 0.988 360 R CA 0.681 56.787 56.100 0.010 0.000 1.041 360 R CB -0.143 30.165 30.300 0.014 0.000 0.926 360 R HN 0.667 nan 8.270 nan 0.000 0.476 361 G N 1.163 109.968 108.800 0.009 0.000 4.655 361 G HA2 -0.378 3.582 3.960 0.000 0.000 0.220 361 G HA3 -0.378 3.582 3.960 0.000 0.000 0.220 361 G C -0.041 174.862 174.900 0.005 0.000 1.403 361 G CA 0.328 45.432 45.100 0.007 0.000 0.931 361 G HN 0.464 nan 8.290 nan 0.000 0.654 362 D N -1.957 118.445 120.400 0.004 0.000 5.377 362 D HA -0.031 4.609 4.640 0.000 0.000 0.315 362 D C 1.097 177.393 176.300 -0.008 0.000 2.498 362 D CA 2.173 56.172 54.000 -0.003 0.000 1.245 362 D CB -0.900 39.898 40.800 -0.004 0.000 1.150 362 D HN 1.299 nan 8.370 nan 0.000 1.307 363 V N -1.514 118.389 119.914 -0.018 0.000 4.397 363 V HA 0.180 4.300 4.120 0.000 0.000 0.158 363 V C -0.436 175.632 176.094 -0.044 0.000 1.309 363 V CA 0.523 62.812 62.300 -0.019 0.000 1.184 363 V CB -0.456 31.362 31.823 -0.009 0.000 1.330 363 V HN 0.709 nan 8.190 nan 0.000 0.607 364 E N 1.818 121.983 120.200 -0.057 0.000 3.439 364 E HA -0.187 4.163 4.350 0.000 0.000 0.149 364 E C 0.544 177.037 176.600 -0.179 0.000 1.846 364 E CA 0.928 57.262 56.400 -0.110 0.000 0.770 364 E CB -0.712 28.912 29.700 -0.127 0.000 1.082 364 E HN 0.699 nan 8.360 nan 0.000 0.357 365 E N 0.292 120.427 120.200 -0.108 0.000 3.744 365 E HA -0.057 4.293 4.350 0.000 0.000 0.519 365 E C 0.566 177.019 176.600 -0.243 0.000 0.605 365 E CA 1.353 57.737 56.400 -0.027 0.000 3.302 365 E CB 0.071 29.816 29.700 0.075 0.000 1.647 365 E HN 0.398 nan 8.360 nan 0.000 0.425 366 F N -1.131 118.831 119.950 0.020 0.000 1.868 366 F HA 0.130 4.657 4.527 -0.000 0.000 0.245 366 F C 1.252 177.055 175.800 0.005 0.000 1.114 366 F CA -0.077 57.935 58.000 0.020 0.000 1.261 366 F CB 0.057 39.085 39.000 0.047 0.000 1.620 366 F HN 0.139 nan 8.300 nan 0.000 0.567 367 K N 0.180 120.690 120.400 0.185 0.000 9.946 367 K HA -0.249 4.071 4.320 0.000 0.000 0.466 367 K C 1.047 177.692 176.600 0.076 0.000 0.475 367 K CA 1.545 57.885 56.287 0.089 0.000 1.661 367 K CB -2.309 30.213 32.500 0.038 0.000 0.801 367 K HN 0.497 nan 8.250 nan 0.000 1.159 368 G N 0.515 109.345 108.800 0.049 0.000 2.750 368 G HA2 0.230 4.190 3.960 0.000 0.000 0.250 368 G HA3 0.230 4.190 3.960 0.000 0.000 0.250 368 G C 1.166 176.092 174.900 0.044 0.000 1.230 368 G CA 0.615 45.731 45.100 0.027 0.000 0.883 368 G HN 0.674 nan 8.290 nan 0.000 0.573 369 V N -0.515 119.409 119.914 0.017 0.000 3.306 369 V HA -0.029 4.091 4.120 0.000 0.000 0.264 369 V C 2.202 178.314 176.094 0.030 0.000 1.149 369 V CA 1.750 64.060 62.300 0.016 0.000 1.143 369 V CB -0.370 31.451 31.823 -0.004 0.000 0.767 369 V HN 0.424 nan 8.190 nan 0.000 0.476 370 V N 0.518 120.448 119.914 0.025 0.000 2.300 370 V HA -0.040 4.080 4.120 0.000 0.000 0.241 370 V C 2.585 178.718 176.094 0.067 0.000 1.034 370 V CA 1.789 64.104 62.300 0.025 0.000 1.021 370 V CB -1.103 30.713 31.823 -0.012 0.000 0.662 370 V HN 0.503 nan 8.190 nan 0.000 0.458 371 E N 1.390 121.632 120.200 0.069 0.000 2.033 371 E HA -0.239 4.111 4.350 0.000 0.000 0.199 371 E C 2.154 178.980 176.600 0.376 0.000 1.011 371 E CA 1.915 58.384 56.400 0.115 0.000 0.815 371 E CB -0.554 29.122 29.700 -0.040 0.000 0.755 371 E HN 0.504 nan 8.360 nan 0.000 0.451 372 N N 0.168 119.095 118.700 0.378 0.000 2.036 372 N HA -0.174 4.566 4.740 0.000 0.000 0.195 372 N C 1.739 177.326 175.510 0.127 0.000 1.037 372 N CA 0.868 54.065 53.050 0.245 0.000 0.855 372 N CB -0.433 38.101 38.487 0.078 0.000 1.033 372 N HN 0.079 nan 8.380 nan 0.000 0.423 373 I N 0.886 121.512 120.570 0.093 0.000 2.091 373 I HA -0.255 3.915 4.170 0.000 0.000 0.239 373 I C 1.849 178.012 176.117 0.077 0.000 1.061 373 I CA 0.918 62.254 61.300 0.059 0.000 1.317 373 I CB -0.514 37.510 38.000 0.039 0.000 1.031 373 I HN 0.053 nan 8.210 nan 0.000 0.401 374 I N 0.146 120.778 120.570 0.104 0.000 2.147 374 I HA -0.364 3.806 4.170 0.000 0.000 0.245 374 I C 2.441 178.627 176.117 0.114 0.000 1.059 374 I CA 1.843 63.207 61.300 0.107 0.000 1.320 374 I CB -0.533 37.535 38.000 0.115 0.000 1.021 374 I HN 0.300 nan 8.210 nan 0.000 0.415 375 I N -0.422 120.243 120.570 0.158 0.000 2.617 375 I HA -0.043 4.127 4.170 0.000 0.000 0.256 375 I C 1.231 177.362 176.117 0.023 0.000 1.167 375 I CA 1.008 62.366 61.300 0.097 0.000 1.469 375 I CB -0.321 37.696 38.000 0.028 0.000 1.098 375 I HN 0.493 nan 8.210 nan 0.000 0.436 376 G N 1.451 110.269 108.800 0.030 0.000 2.370 376 G HA2 -0.280 3.680 3.960 0.000 0.000 0.268 376 G HA3 -0.280 3.680 3.960 0.000 0.000 0.268 376 G C -0.317 174.611 174.900 0.047 0.000 1.122 376 G CA 0.313 45.428 45.100 0.024 0.000 0.963 376 G HN 0.635 nan 8.290 nan 0.000 0.500 377 H N 0.424 119.431 119.070 -0.105 0.000 2.934 377 H HA 0.592 5.148 4.556 0.000 0.000 0.340 377 H C -2.168 173.106 175.328 -0.090 0.000 1.008 377 H CA -1.259 54.712 56.048 -0.128 0.000 1.317 377 H CB 2.309 31.928 29.762 -0.239 0.000 1.670 377 H HN 0.176 nan 8.280 nan 0.000 0.516 378 P HA 0.005 nan 4.420 nan 0.000 0.270 378 P C 0.302 177.484 177.300 -0.196 0.000 1.221 378 P CA -0.224 62.779 63.100 -0.163 0.000 0.788 378 P CB 1.133 32.762 31.700 -0.118 0.000 0.904 379 I N -1.896 118.610 120.570 -0.106 0.000 2.529 379 I HA 0.208 4.378 4.170 0.000 0.000 0.284 379 I C 0.416 176.483 176.117 -0.084 0.000 1.082 379 I CA -0.546 60.705 61.300 -0.081 0.000 1.406 379 I CB 0.462 38.437 38.000 -0.042 0.000 1.405 379 I HN 0.074 nan 8.210 nan 0.000 0.548 380 K N 5.668 126.024 120.400 -0.074 0.000 2.968 380 K HA 0.338 4.658 4.320 0.000 0.000 0.249 380 K C -0.807 175.774 176.600 -0.032 0.000 1.062 380 K CA 0.076 56.330 56.287 -0.056 0.000 1.215 380 K CB -0.858 31.613 32.500 -0.048 0.000 1.097 380 K HN 0.647 nan 8.250 nan 0.000 0.462 381 L N -5.473 115.732 121.223 -0.030 0.000 2.403 381 L HA 0.853 5.193 4.340 0.000 0.000 0.253 381 L C 0.812 177.671 176.870 -0.018 0.000 1.045 381 L CA -0.726 54.102 54.840 -0.020 0.000 0.845 381 L CB 1.079 43.129 42.059 -0.014 0.000 1.447 381 L HN 0.086 nan 8.230 nan 0.000 0.411 382 G N 0.005 108.798 108.800 -0.012 0.000 2.536 382 G HA2 -0.348 3.612 3.960 0.000 0.000 0.277 382 G HA3 -0.348 3.612 3.960 0.000 0.000 0.277 382 G C 0.751 175.644 174.900 -0.011 0.000 1.155 382 G CA 0.689 45.784 45.100 -0.009 0.000 0.960 382 G HN 1.075 nan 8.290 nan 0.000 0.544 383 T N 1.456 116.003 114.554 -0.012 0.000 3.088 383 T HA 0.324 4.674 4.350 0.000 0.000 0.259 383 T C 1.999 176.689 174.700 -0.017 0.000 1.122 383 T CA 1.678 63.771 62.100 -0.012 0.000 1.095 383 T CB -0.601 68.262 68.868 -0.009 0.000 0.930 383 T HN 1.413 nan 8.240 nan 0.000 0.508 384 G N 0.568 109.354 108.800 -0.024 0.000 3.233 384 G HA2 0.170 4.130 3.960 0.000 0.000 0.227 384 G HA3 0.170 4.130 3.960 0.000 0.000 0.227 384 G C 1.167 176.050 174.900 -0.030 0.000 1.175 384 G CA -0.106 44.974 45.100 -0.033 0.000 0.781 384 G HN 0.518 nan 8.290 nan 0.000 0.542 385 M N 0.203 119.791 119.600 -0.020 0.000 2.552 385 M HA 0.282 4.762 4.480 0.000 0.000 0.264 385 M C 0.880 177.173 176.300 -0.011 0.000 1.159 385 M CA 0.280 55.571 55.300 -0.015 0.000 1.176 385 M CB 0.524 33.117 32.600 -0.011 0.000 1.327 385 M HN -0.066 nan 8.290 nan 0.000 0.481 386 V N 4.261 124.169 119.914 -0.010 0.000 2.479 386 V HA 0.122 4.242 4.120 0.000 0.000 0.281 386 V C -0.388 175.702 176.094 -0.006 0.000 1.031 386 V CA -0.372 61.924 62.300 -0.007 0.000 1.038 386 V CB 0.161 31.981 31.823 -0.005 0.000 0.981 386 V HN 0.489 nan 8.190 nan 0.000 0.478 387 E N 6.962 127.160 120.200 -0.004 0.000 2.266 387 E HA 0.562 4.912 4.350 0.000 0.000 0.277 387 E C -0.940 175.659 176.600 -0.001 0.000 1.018 387 E CA -0.788 55.611 56.400 -0.003 0.000 0.840 387 E CB 2.210 31.910 29.700 -0.001 0.000 1.082 387 E HN 0.648 nan 8.360 nan 0.000 0.395 388 L N 1.117 122.340 121.223 -0.001 0.000 2.286 388 L HA 0.537 4.877 4.340 0.000 0.000 0.265 388 L C -0.041 176.830 176.870 0.001 0.000 1.012 388 L CA -0.786 54.054 54.840 -0.000 0.000 0.818 388 L CB 2.380 44.439 42.059 -0.000 0.000 1.337 388 L HN 0.647 nan 8.230 nan 0.000 0.438 389 T N 2.660 117.215 114.554 0.001 0.000 3.176 389 T HA 0.489 4.839 4.350 0.000 0.000 0.337 389 T C -0.224 174.476 174.700 0.001 0.000 0.957 389 T CA -0.411 61.690 62.100 0.001 0.000 1.092 389 T CB -0.033 68.835 68.868 0.001 0.000 1.018 389 T HN 0.540 nan 8.240 nan 0.000 0.473 390 M N 2.214 121.814 119.600 0.001 0.000 7.319 390 M HA -0.174 4.306 4.480 0.000 0.000 0.181 390 M C 0.611 176.912 176.300 0.001 0.000 0.480 390 M CA 1.677 56.978 55.300 0.001 0.000 1.311 390 M CB -1.386 31.215 32.600 0.001 0.000 0.421 390 M HN 1.041 nan 8.290 nan 0.000 0.232 391 R N -1.206 119.294 120.500 0.001 0.000 2.626 391 R HA 0.065 4.405 4.340 0.000 0.000 0.030 391 R C -2.913 173.388 176.300 0.000 0.000 0.498 391 R CA -0.242 55.858 56.100 0.001 0.000 0.751 391 R CB -1.934 28.366 30.300 0.001 0.000 0.793 391 R HN 0.572 nan 8.270 nan 0.000 0.604 392 P HA 0.249 nan 4.420 nan 0.000 0.265 392 P C 0.617 177.917 177.300 0.000 0.000 1.222 392 P CA 0.015 63.115 63.100 0.000 0.000 0.767 392 P CB 0.594 32.295 31.700 0.000 0.000 0.801 393 I N 2.752 123.322 120.570 0.000 0.000 2.993 393 I HA 0.020 4.190 4.170 0.000 0.000 0.286 393 I C 1.120 177.237 176.117 0.000 0.000 1.215 393 I CA 0.055 61.355 61.300 0.000 0.000 1.393 393 I CB 0.220 38.221 38.000 0.000 0.000 1.371 393 I HN 0.295 nan 8.210 nan 0.000 0.602 394 L N 5.845 127.068 121.223 0.000 0.000 2.488 394 L HA 0.369 4.709 4.340 0.000 0.000 0.250 394 L C 0.178 177.048 176.870 0.000 0.000 1.280 394 L CA -0.317 54.523 54.840 0.000 0.000 0.929 394 L CB -0.175 41.884 42.059 0.000 0.000 1.200 394 L HN 0.567 nan 8.230 nan 0.000 0.495 395 R N 0.000 120.500 120.500 0.000 0.000 2.786 395 R HA 0.000 4.340 4.340 0.000 0.000 0.208 395 R CA 0.000 56.100 56.100 0.000 0.000 0.921 395 R CB 0.000 30.300 30.300 0.000 0.000 0.687 395 R HN 0.000 nan 8.270 nan 0.000 0.535