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 1qr7_1_A DATA FIRST_RESID 8 DATA SEQUENCE LRIKEIKELL PPVALLEKFP ATENAANTVA HARKAIHKIL KGNDDRLLVV DATA SEQUENCE IGPCSIHDPV AAKEYATRLL ALREELKDEL EIVMRVYFEK PRTTVGWKGL DATA SEQUENCE INDPHMDNSF QINDGLRIAR KLLLDINDSG LPAAGEFLDM ITPQYLADLM DATA SEQUENCE SWGAIGARTT ESQVHRELAS GLSCPVGFKN GTDGTIKVAI DAINAAGAPH DATA SEQUENCE CFLSVTKWGH SAIVNTSGNG DCHIILRGGK EPNYSAKHVA EVKEGLNKAG DATA SEQUENCE LPAQVMIDFS HANSSKQFKK QMDVCADVCQ QIAGGEKAII GVMVESHLVE DATA SEQUENCE GNQSLXXXXX LAYGKSITDA CIGWEDTDAL LRQLANAVKA RRG 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 8 L HA 0.000 nan 4.340 nan 0.000 0.249 8 L C 0.000 176.870 176.870 -0.000 0.000 1.165 8 L CA 0.000 54.840 54.840 0.001 0.000 0.813 8 L CB 0.000 42.060 42.059 0.001 0.000 0.961 9 R N 0.712 121.211 120.500 -0.002 0.000 2.397 9 R HA 0.418 4.755 4.340 -0.005 0.000 0.241 9 R C -0.165 176.131 176.300 -0.008 0.000 0.914 9 R CA -0.312 55.786 56.100 -0.004 0.000 1.071 9 R CB 0.695 30.992 30.300 -0.005 0.000 1.116 9 R HN 0.175 nan 8.270 nan 0.000 0.524 10 I N 2.195 122.761 120.570 -0.008 0.000 2.421 10 I HA 0.021 4.188 4.170 -0.005 0.000 0.291 10 I C 1.249 177.362 176.117 -0.008 0.000 1.089 10 I CA 0.334 61.627 61.300 -0.011 0.000 1.354 10 I CB 0.875 38.870 38.000 -0.009 0.000 1.413 10 I HN -0.063 nan 8.210 nan 0.000 0.513 11 K N 4.059 124.453 120.400 -0.011 0.000 2.365 11 K HA 0.086 4.403 4.320 -0.005 0.000 0.197 11 K C 0.471 177.071 176.600 -0.001 0.000 1.042 11 K CA 0.549 56.834 56.287 -0.004 0.000 0.987 11 K CB 0.615 33.114 32.500 -0.002 0.000 0.779 11 K HN 0.603 nan 8.250 nan 0.000 0.484 12 E N 0.125 120.322 120.200 -0.006 0.000 2.388 12 E HA 0.256 4.603 4.350 -0.005 0.000 0.280 12 E C -1.770 174.828 176.600 -0.004 0.000 1.019 12 E CA -0.538 55.862 56.400 0.001 0.000 0.806 12 E CB 1.553 31.257 29.700 0.008 0.000 1.246 12 E HN -0.148 nan 8.360 nan 0.000 0.443 13 I N 2.890 123.463 120.570 0.004 0.000 2.447 13 I HA 0.429 4.596 4.170 -0.005 0.000 0.287 13 I C -0.515 175.610 176.117 0.013 0.000 1.023 13 I CA -0.620 60.684 61.300 0.006 0.000 1.083 13 I CB 1.350 39.355 38.000 0.010 0.000 1.245 13 I HN 0.466 nan 8.210 nan 0.000 0.434 14 K N 4.768 125.177 120.400 0.014 0.000 2.328 14 K HA 0.405 4.721 4.320 -0.005 0.000 0.246 14 K C -0.176 176.439 176.600 0.025 0.000 0.955 14 K CA -0.867 55.434 56.287 0.023 0.000 0.817 14 K CB 2.441 34.957 32.500 0.027 0.000 1.208 14 K HN 0.511 nan 8.250 nan 0.000 0.432 15 E N 2.203 122.421 120.200 0.030 0.000 2.390 15 E HA 0.137 4.484 4.350 -0.005 0.000 0.261 15 E C -0.827 175.794 176.600 0.036 0.000 1.076 15 E CA -0.518 55.904 56.400 0.036 0.000 0.905 15 E CB 0.868 30.591 29.700 0.038 0.000 0.984 15 E HN 0.269 nan 8.360 nan 0.000 0.427 16 L N 2.101 123.352 121.223 0.047 0.000 2.409 16 L HA 0.314 4.651 4.340 -0.005 0.000 0.272 16 L C -0.958 175.959 176.870 0.079 0.000 0.980 16 L CA -0.669 54.204 54.840 0.054 0.000 0.826 16 L CB 1.497 43.595 42.059 0.064 0.000 1.268 16 L HN 0.578 nan 8.230 nan 0.000 0.407 17 L N 7.392 128.665 121.223 0.083 0.000 2.499 17 L HA 0.263 4.600 4.340 -0.005 0.000 0.273 17 L C -1.736 175.235 176.870 0.168 0.000 1.195 17 L CA -1.390 53.509 54.840 0.098 0.000 0.882 17 L CB 0.169 42.281 42.059 0.088 0.000 1.133 17 L HN 0.514 nan 8.230 nan 0.000 0.483 18 P HA 0.121 nan 4.420 nan 0.000 0.272 18 P C -2.276 174.891 177.300 -0.222 0.000 1.223 18 P CA -1.551 61.505 63.100 -0.073 0.000 0.784 18 P CB 0.345 31.964 31.700 -0.136 0.000 0.923 19 P HA -0.223 nan 4.420 nan 0.000 0.219 19 P C 1.576 178.606 177.300 -0.450 0.000 1.158 19 P CA 1.826 64.419 63.100 -0.845 0.000 0.895 19 P CB -0.528 30.647 31.700 -0.875 0.000 0.792 20 V N -3.043 116.565 119.914 -0.510 0.000 2.720 20 V HA -0.195 3.922 4.120 -0.005 0.000 0.256 20 V C 2.162 178.099 176.094 -0.262 0.000 1.082 20 V CA 1.796 63.815 62.300 -0.468 0.000 1.101 20 V CB -2.097 29.274 31.823 -0.754 0.000 0.693 20 V HN 0.056 nan 8.190 nan 0.000 0.479 21 A N 0.764 123.478 122.820 -0.177 0.000 1.873 21 A HA 0.023 4.340 4.320 -0.005 0.000 0.215 21 A C 2.221 179.752 177.584 -0.088 0.000 1.186 21 A CA 1.783 53.758 52.037 -0.102 0.000 0.616 21 A CB -0.544 18.429 19.000 -0.044 0.000 0.823 21 A HN 0.427 nan 8.150 nan 0.000 0.442 22 L N -0.352 120.865 121.223 -0.010 0.000 2.046 22 L HA -0.102 4.235 4.340 -0.005 0.000 0.208 22 L C 2.409 179.308 176.870 0.049 0.000 1.077 22 L CA 1.495 56.383 54.840 0.081 0.000 0.747 22 L CB -1.367 40.844 42.059 0.253 0.000 0.896 22 L HN 0.392 nan 8.230 nan 0.000 0.432 23 L N -0.980 120.227 121.223 -0.027 0.000 2.465 23 L HA -0.118 4.219 4.340 -0.005 0.000 0.224 23 L C 2.410 179.250 176.870 -0.051 0.000 1.145 23 L CA 0.496 55.318 54.840 -0.030 0.000 0.834 23 L CB -0.205 41.794 42.059 -0.100 0.000 0.944 23 L HN 0.258 nan 8.230 nan 0.000 0.451 24 E N -0.031 120.111 120.200 -0.096 0.000 2.162 24 E HA -0.096 4.250 4.350 -0.005 0.000 0.193 24 E C 1.948 178.462 176.600 -0.143 0.000 0.953 24 E CA 0.386 56.725 56.400 -0.101 0.000 0.849 24 E CB 0.211 29.847 29.700 -0.106 0.000 0.810 24 E HN 0.311 nan 8.360 nan 0.000 0.470 25 K N -0.059 120.186 120.400 -0.259 0.000 2.097 25 K HA -0.058 4.259 4.320 -0.005 0.000 0.206 25 K C 0.136 176.389 176.600 -0.578 0.000 1.049 25 K CA 0.939 56.915 56.287 -0.519 0.000 0.933 25 K CB 0.114 32.123 32.500 -0.819 0.000 0.717 25 K HN -0.039 nan 8.250 nan 0.000 0.442 26 F N 2.165 122.111 119.950 -0.007 0.000 2.523 26 F HA 0.321 4.846 4.527 -0.005 0.000 0.322 26 F C -2.271 173.528 175.800 -0.002 0.000 1.361 26 F CA -2.469 55.531 58.000 -0.001 0.000 1.151 26 F CB 1.096 40.097 39.000 0.001 0.000 1.391 26 F HN -0.060 nan 8.300 nan 0.000 0.566 27 P HA 0.044 nan 4.420 nan 0.000 0.269 27 P C -0.111 177.243 177.300 0.090 0.000 1.215 27 P CA -0.042 63.106 63.100 0.079 0.000 0.780 27 P CB 0.962 32.686 31.700 0.041 0.000 0.898 28 A N 2.734 125.595 122.820 0.069 0.000 2.488 28 A HA 0.369 4.686 4.320 -0.005 0.000 0.249 28 A C 1.038 178.656 177.584 0.056 0.000 1.083 28 A CA 0.034 52.110 52.037 0.064 0.000 0.768 28 A CB -0.738 18.296 19.000 0.057 0.000 1.017 28 A HN 0.662 nan 8.150 nan 0.000 0.496 29 T N -0.132 114.455 114.554 0.056 0.000 2.754 29 T HA 0.219 4.566 4.350 -0.005 0.000 0.286 29 T C 0.971 175.697 174.700 0.043 0.000 0.997 29 T CA 0.298 62.426 62.100 0.047 0.000 0.982 29 T CB 0.741 69.636 68.868 0.044 0.000 1.027 29 T HN 0.722 nan 8.240 nan 0.000 0.529 30 E N 0.238 120.461 120.200 0.038 0.000 2.153 30 E HA -0.204 4.143 4.350 -0.005 0.000 0.194 30 E C 1.735 178.359 176.600 0.039 0.000 0.988 30 E CA 0.981 57.404 56.400 0.038 0.000 0.811 30 E CB -0.056 29.664 29.700 0.032 0.000 0.746 30 E HN 0.546 nan 8.360 nan 0.000 0.466 31 N N 0.391 119.111 118.700 0.033 0.000 2.135 31 N HA -0.107 4.630 4.740 -0.005 0.000 0.186 31 N C 1.674 177.207 175.510 0.038 0.000 1.027 31 N CA 1.246 54.312 53.050 0.027 0.000 0.849 31 N CB -0.477 38.022 38.487 0.020 0.000 1.002 31 N HN 0.195 nan 8.380 nan 0.000 0.425 32 A N 1.213 124.059 122.820 0.044 0.000 1.873 32 A HA -0.091 4.226 4.320 -0.005 0.000 0.218 32 A C 2.369 179.992 177.584 0.065 0.000 1.193 32 A CA 2.303 54.371 52.037 0.053 0.000 0.629 32 A CB -1.051 17.981 19.000 0.054 0.000 0.826 32 A HN 0.326 nan 8.150 nan 0.000 0.447 33 A N -0.198 122.660 122.820 0.064 0.000 1.940 33 A HA -0.222 4.095 4.320 -0.005 0.000 0.219 33 A C 2.015 179.656 177.584 0.096 0.000 1.176 33 A CA 1.765 53.845 52.037 0.071 0.000 0.631 33 A CB -0.669 18.368 19.000 0.061 0.000 0.814 33 A HN 0.607 nan 8.150 nan 0.000 0.446 34 N N -0.552 118.208 118.700 0.100 0.000 2.188 34 N HA -0.104 4.633 4.740 -0.005 0.000 0.184 34 N C 1.718 177.342 175.510 0.189 0.000 1.018 34 N CA 1.797 54.943 53.050 0.159 0.000 0.858 34 N CB -0.362 38.173 38.487 0.080 0.000 0.989 34 N HN 0.524 nan 8.380 nan 0.000 0.426 35 T N 1.201 115.816 114.554 0.102 0.000 2.652 35 T HA -0.087 4.260 4.350 -0.005 0.000 0.267 35 T C 2.238 177.016 174.700 0.131 0.000 1.039 35 T CA 1.109 63.265 62.100 0.092 0.000 1.153 35 T CB -0.481 68.426 68.868 0.065 0.000 0.863 35 T HN -0.038 nan 8.240 nan 0.000 0.428 36 V N 1.925 121.910 119.914 0.119 0.000 2.255 36 V HA -0.207 3.910 4.120 -0.005 0.000 0.247 36 V C 2.957 179.121 176.094 0.117 0.000 1.051 36 V CA 1.824 64.194 62.300 0.115 0.000 1.018 36 V CB -1.387 30.496 31.823 0.100 0.000 0.641 36 V HN 0.564 nan 8.190 nan 0.000 0.445 37 A N -1.049 121.840 122.820 0.116 0.000 1.883 37 A HA -0.279 4.038 4.320 -0.005 0.000 0.217 37 A C 2.138 179.732 177.584 0.017 0.000 1.186 37 A CA 2.109 54.180 52.037 0.056 0.000 0.624 37 A CB -0.869 18.151 19.000 0.034 0.000 0.822 37 A HN 0.710 nan 8.150 nan 0.000 0.444 38 H N -1.015 118.084 119.070 0.048 0.000 2.395 38 H HA 0.036 4.589 4.556 -0.005 0.000 0.299 38 H C 2.572 177.935 175.328 0.058 0.000 1.070 38 H CA 1.142 57.219 56.048 0.048 0.000 1.356 38 H CB -0.126 29.659 29.762 0.039 0.000 1.401 38 H HN 0.561 nan 8.280 nan 0.000 0.524 39 A N 1.449 124.373 122.820 0.174 0.000 1.902 39 A HA -0.173 4.144 4.320 -0.005 0.000 0.217 39 A C 2.471 180.132 177.584 0.128 0.000 1.181 39 A CA 1.204 53.320 52.037 0.131 0.000 0.623 39 A CB -0.370 18.703 19.000 0.123 0.000 0.818 39 A HN 0.288 nan 8.150 nan 0.000 0.443 40 R N -0.465 120.109 120.500 0.124 0.000 2.073 40 R HA -0.103 4.234 4.340 -0.005 0.000 0.234 40 R C 2.266 178.639 176.300 0.123 0.000 1.134 40 R CA 1.744 57.921 56.100 0.128 0.000 0.952 40 R CB -0.265 30.091 30.300 0.094 0.000 0.850 40 R HN 0.469 nan 8.270 nan 0.000 0.433 41 K N 0.177 120.620 120.400 0.072 0.000 2.063 41 K HA -0.136 4.181 4.320 -0.005 0.000 0.208 41 K C 2.078 178.750 176.600 0.120 0.000 1.048 41 K CA 1.511 57.839 56.287 0.070 0.000 0.928 41 K CB -0.130 32.355 32.500 -0.024 0.000 0.713 41 K HN 0.183 nan 8.250 nan 0.000 0.442 42 A N 1.081 123.963 122.820 0.102 0.000 1.858 42 A HA -0.151 4.165 4.320 -0.005 0.000 0.216 42 A C 2.093 179.727 177.584 0.084 0.000 1.190 42 A CA 1.443 53.532 52.037 0.087 0.000 0.617 42 A CB -0.614 18.434 19.000 0.080 0.000 0.827 42 A HN 0.216 nan 8.150 nan 0.000 0.443 43 I N -1.307 119.327 120.570 0.107 0.000 2.493 43 I HA -0.226 3.941 4.170 -0.005 0.000 0.254 43 I C 2.448 178.637 176.117 0.121 0.000 1.160 43 I CA 1.613 62.978 61.300 0.108 0.000 1.445 43 I CB -0.495 37.609 38.000 0.174 0.000 1.086 43 I HN 0.530 nan 8.210 nan 0.000 0.433 44 H N 1.788 120.904 119.070 0.078 0.000 2.293 44 H HA -0.142 4.411 4.556 -0.005 0.000 0.300 44 H C 2.178 177.536 175.328 0.051 0.000 1.082 44 H CA 1.879 57.968 56.048 0.067 0.000 1.308 44 H CB 0.088 29.880 29.762 0.051 0.000 1.375 44 H HN 0.095 nan 8.280 nan 0.000 0.495 45 K N -0.100 120.306 120.400 0.011 0.000 2.063 45 K HA -0.117 4.200 4.320 -0.005 0.000 0.208 45 K C 2.334 178.895 176.600 -0.066 0.000 1.048 45 K CA 1.719 57.984 56.287 -0.037 0.000 0.928 45 K CB -0.112 32.407 32.500 0.031 0.000 0.713 45 K HN 0.327 nan 8.250 nan 0.000 0.442 46 I N 1.112 121.661 120.570 -0.035 0.000 2.163 46 I HA -0.313 3.854 4.170 -0.005 0.000 0.243 46 I C 2.229 178.312 176.117 -0.056 0.000 1.085 46 I CA 1.350 62.627 61.300 -0.037 0.000 1.347 46 I CB -0.301 37.680 38.000 -0.031 0.000 1.044 46 I HN 0.141 nan 8.210 nan 0.000 0.408 47 L N 0.400 121.582 121.223 -0.068 0.000 2.056 47 L HA -0.184 4.153 4.340 -0.005 0.000 0.207 47 L C 2.487 179.298 176.870 -0.098 0.000 1.078 47 L CA 1.222 56.027 54.840 -0.058 0.000 0.749 47 L CB -0.459 41.596 42.059 -0.007 0.000 0.901 47 L HN 0.179 nan 8.230 nan 0.000 0.433 48 K N 0.203 120.481 120.400 -0.203 0.000 2.515 48 K HA -0.091 4.226 4.320 -0.005 0.000 0.196 48 K C 1.231 177.787 176.600 -0.073 0.000 1.038 48 K CA 0.775 56.963 56.287 -0.166 0.000 0.967 48 K CB -0.062 32.280 32.500 -0.263 0.000 0.780 48 K HN 0.390 nan 8.250 nan 0.000 0.483 49 G N 1.230 109.996 108.800 -0.057 0.000 2.159 49 G HA2 -0.329 3.628 3.960 -0.005 0.000 0.256 49 G HA3 -0.329 3.628 3.960 -0.005 0.000 0.256 49 G C -0.174 174.715 174.900 -0.020 0.000 0.977 49 G CA 0.513 45.597 45.100 -0.028 0.000 0.652 49 G HN 0.624 nan 8.290 nan 0.000 0.531 50 N N -0.203 118.484 118.700 -0.023 0.000 2.761 50 N HA 0.508 5.245 4.740 -0.005 0.000 0.317 50 N C -0.621 174.889 175.510 0.001 0.000 1.546 50 N CA 0.035 53.081 53.050 -0.005 0.000 1.015 50 N CB 0.983 39.472 38.487 0.003 0.000 1.343 50 N HN 0.196 nan 8.380 nan 0.000 0.504 51 D N -0.005 120.393 120.400 -0.004 0.000 2.738 51 D HA 0.038 4.675 4.640 -0.005 0.000 0.229 51 D C -1.137 175.159 176.300 -0.006 0.000 1.200 51 D CA -0.500 53.500 54.000 0.000 0.000 0.746 51 D CB 1.198 42.001 40.800 0.005 0.000 1.597 51 D HN 0.256 nan 8.370 nan 0.000 0.471 52 D N 1.207 121.605 120.400 -0.004 0.000 2.395 52 D HA 0.132 4.769 4.640 -0.005 0.000 0.213 52 D C 0.423 176.717 176.300 -0.010 0.000 1.110 52 D CA -0.110 53.886 54.000 -0.007 0.000 0.835 52 D CB 0.212 41.011 40.800 -0.002 0.000 0.965 52 D HN 0.147 nan 8.370 nan 0.000 0.505 53 R N -0.170 120.322 120.500 -0.012 0.000 2.649 53 R HA 0.456 4.793 4.340 -0.005 0.000 0.270 53 R C -0.397 175.884 176.300 -0.031 0.000 1.105 53 R CA -0.793 55.296 56.100 -0.018 0.000 1.193 53 R CB 0.754 31.045 30.300 -0.014 0.000 1.120 53 R HN 0.086 nan 8.270 nan 0.000 0.561 54 L N 1.643 122.842 121.223 -0.040 0.000 2.309 54 L HA 0.314 4.651 4.340 -0.005 0.000 0.282 54 L C -1.123 175.694 176.870 -0.088 0.000 1.036 54 L CA -0.701 54.103 54.840 -0.059 0.000 0.806 54 L CB 1.450 43.480 42.059 -0.048 0.000 1.220 54 L HN 0.373 nan 8.230 nan 0.000 0.429 55 L N 6.089 127.236 121.223 -0.126 0.000 2.319 55 L HA 0.527 4.864 4.340 -0.005 0.000 0.280 55 L C -1.009 175.728 176.870 -0.221 0.000 1.099 55 L CA 0.229 54.963 54.840 -0.177 0.000 0.828 55 L CB 1.073 42.991 42.059 -0.234 0.000 1.150 55 L HN 0.395 nan 8.230 nan 0.000 0.442 56 V N 6.273 126.057 119.914 -0.217 0.000 2.376 56 V HA 0.404 4.521 4.120 -0.005 0.000 0.287 56 V C -0.390 175.546 176.094 -0.264 0.000 1.015 56 V CA -0.676 61.480 62.300 -0.239 0.000 0.834 56 V CB 1.639 33.356 31.823 -0.177 0.000 1.001 56 V HN 0.527 nan 8.190 nan 0.000 0.428 57 V N 6.937 126.645 119.914 -0.345 0.000 2.347 57 V HA 0.602 4.719 4.120 -0.005 0.000 0.280 57 V C -0.273 175.665 176.094 -0.260 0.000 1.021 57 V CA -0.300 61.798 62.300 -0.337 0.000 0.847 57 V CB 1.478 32.960 31.823 -0.569 0.000 0.990 57 V HN 0.772 nan 8.190 nan 0.000 0.444 58 I N 3.778 124.239 120.570 -0.181 0.000 2.841 58 I HA 0.915 5.082 4.170 -0.005 0.000 0.298 58 I C -0.097 175.957 176.117 -0.106 0.000 1.304 58 I CA 0.137 61.345 61.300 -0.153 0.000 1.019 58 I CB 2.326 40.257 38.000 -0.115 0.000 1.282 58 I HN 0.788 nan 8.210 nan 0.000 0.432 59 G N 4.793 113.481 108.800 -0.187 0.000 2.356 59 G HA2 0.202 4.159 3.960 -0.005 0.000 0.288 59 G HA3 0.202 4.159 3.960 -0.005 0.000 0.288 59 G C -3.382 171.175 174.900 -0.571 0.000 1.302 59 G CA -0.862 43.993 45.100 -0.408 0.000 0.887 59 G HN 0.406 nan 8.290 nan 0.000 0.521 60 P HA 0.178 nan 4.420 nan 0.000 0.269 60 P C 1.276 178.287 177.300 -0.481 0.000 1.211 60 P CA 0.190 62.845 63.100 -0.741 0.000 0.781 60 P CB 0.767 31.901 31.700 -0.944 0.000 0.877 61 C N 1.462 120.580 119.300 -0.304 0.000 2.473 61 C HA -0.020 4.437 4.460 -0.005 0.000 0.279 61 C C 0.905 175.813 174.990 -0.136 0.000 1.250 61 C CA 1.692 60.593 59.018 -0.195 0.000 1.713 61 C CB -1.369 26.335 27.740 -0.060 0.000 2.066 61 C HN 0.720 nan 8.230 nan 0.000 0.474 62 S N -0.075 115.609 115.700 -0.026 0.000 2.536 62 S HA 0.694 5.160 4.470 -0.005 0.000 0.287 62 S C -1.107 173.549 174.600 0.094 0.000 1.101 62 S CA -0.669 57.588 58.200 0.096 0.000 0.950 62 S CB 1.195 64.585 63.200 0.317 0.000 1.056 62 S HN 0.210 nan 8.310 nan 0.000 0.481 63 I N 3.082 123.681 120.570 0.048 0.000 2.396 63 I HA 0.288 4.455 4.170 -0.005 0.000 0.289 63 I C 0.985 177.303 176.117 0.335 0.000 1.056 63 I CA 0.033 61.362 61.300 0.049 0.000 1.365 63 I CB 0.372 38.296 38.000 -0.127 0.000 1.407 63 I HN 1.034 nan 8.210 nan 0.000 0.509 64 H N 1.637 120.819 119.070 0.186 0.000 3.398 64 H HA 0.433 4.985 4.556 -0.005 0.000 0.260 64 H C -0.639 174.745 175.328 0.093 0.000 1.189 64 H CA -0.447 55.714 56.048 0.188 0.000 1.145 64 H CB 0.502 30.243 29.762 -0.035 0.000 1.599 64 H HN 0.377 nan 8.280 nan 0.000 0.615 65 D N 0.571 120.796 120.400 -0.292 0.000 2.616 65 D HA 0.207 4.844 4.640 -0.005 0.000 0.238 65 D C -2.208 174.025 176.300 -0.112 0.000 1.354 65 D CA -2.203 51.652 54.000 -0.243 0.000 0.970 65 D CB 2.080 42.595 40.800 -0.475 0.000 1.369 65 D HN -0.055 nan 8.370 nan 0.000 0.585 66 P HA -0.097 nan 4.420 nan 0.000 0.217 66 P C 1.549 178.860 177.300 0.019 0.000 1.150 66 P CA 0.371 63.486 63.100 0.024 0.000 0.832 66 P CB 0.473 32.197 31.700 0.041 0.000 0.787 67 V N 0.627 120.559 119.914 0.031 0.000 2.237 67 V HA -0.266 3.851 4.120 -0.005 0.000 0.245 67 V C 2.528 178.676 176.094 0.090 0.000 1.046 67 V CA 2.429 64.781 62.300 0.085 0.000 1.007 67 V CB -1.736 30.180 31.823 0.156 0.000 0.638 67 V HN 0.101 nan 8.190 nan 0.000 0.445 68 A N -0.334 122.469 122.820 -0.028 0.000 1.978 68 A HA -0.110 4.207 4.320 -0.005 0.000 0.220 68 A C 2.342 179.919 177.584 -0.011 0.000 1.170 68 A CA 2.117 54.037 52.037 -0.196 0.000 0.636 68 A CB -0.653 17.995 19.000 -0.586 0.000 0.810 68 A HN 0.598 nan 8.150 nan 0.000 0.448 69 A N -0.409 122.405 122.820 -0.010 0.000 1.897 69 A HA -0.066 4.251 4.320 -0.005 0.000 0.215 69 A C 2.107 179.732 177.584 0.068 0.000 1.181 69 A CA 1.518 53.568 52.037 0.021 0.000 0.620 69 A CB -0.324 18.663 19.000 -0.022 0.000 0.821 69 A HN 0.487 nan 8.150 nan 0.000 0.443 70 K N -0.485 119.945 120.400 0.050 0.000 2.097 70 K HA -0.154 4.162 4.320 -0.005 0.000 0.205 70 K C 2.063 178.683 176.600 0.033 0.000 1.050 70 K CA 1.407 57.719 56.287 0.042 0.000 0.938 70 K CB -0.088 32.431 32.500 0.032 0.000 0.718 70 K HN 0.689 nan 8.250 nan 0.000 0.442 71 E N 0.266 120.494 120.200 0.048 0.000 2.017 71 E HA -0.243 4.104 4.350 -0.005 0.000 0.193 71 E C 1.931 178.500 176.600 -0.051 0.000 0.997 71 E CA 1.265 57.671 56.400 0.010 0.000 0.804 71 E CB -0.211 29.532 29.700 0.073 0.000 0.757 71 E HN 0.296 nan 8.360 nan 0.000 0.448 72 Y N 0.560 120.805 120.300 -0.091 0.000 2.207 72 Y HA -0.278 4.269 4.550 -0.005 0.000 0.287 72 Y C 1.988 177.832 175.900 -0.093 0.000 1.156 72 Y CA 1.780 59.815 58.100 -0.110 0.000 1.182 72 Y CB -0.317 38.141 38.460 -0.004 0.000 0.979 72 Y HN 0.182 nan 8.280 nan 0.000 0.521 73 A N -0.339 122.553 122.820 0.120 0.000 1.877 73 A HA -0.226 4.091 4.320 -0.005 0.000 0.216 73 A C 2.303 179.864 177.584 -0.038 0.000 1.186 73 A CA 2.605 54.685 52.037 0.072 0.000 0.620 73 A CB -1.525 17.515 19.000 0.068 0.000 0.822 73 A HN 0.594 nan 8.150 nan 0.000 0.443 74 T N -1.489 113.021 114.554 -0.073 0.000 2.708 74 T HA -0.174 4.173 4.350 -0.005 0.000 0.266 74 T C 1.926 176.526 174.700 -0.168 0.000 1.037 74 T CA 1.202 63.246 62.100 -0.093 0.000 1.146 74 T CB -0.483 68.336 68.868 -0.082 0.000 0.865 74 T HN 0.513 nan 8.240 nan 0.000 0.435 75 R N 0.495 120.798 120.500 -0.329 0.000 2.133 75 R HA -0.048 4.289 4.340 -0.005 0.000 0.247 75 R C 2.379 178.500 176.300 -0.298 0.000 1.151 75 R CA 1.465 57.238 56.100 -0.546 0.000 0.971 75 R CB -0.650 28.839 30.300 -1.352 0.000 0.866 75 R HN 0.317 nan 8.270 nan 0.000 0.447 76 L N 0.377 121.489 121.223 -0.184 0.000 2.209 76 L HA -0.013 4.324 4.340 -0.005 0.000 0.207 76 L C 1.976 178.878 176.870 0.054 0.000 1.094 76 L CA 0.951 55.843 54.840 0.086 0.000 0.790 76 L CB -0.282 41.828 42.059 0.086 0.000 0.932 76 L HN 0.061 nan 8.230 nan 0.000 0.447 77 L N -0.010 121.216 121.223 0.005 0.000 2.079 77 L HA -0.119 4.218 4.340 -0.005 0.000 0.210 77 L C 2.485 179.362 176.870 0.011 0.000 1.081 77 L CA 1.994 56.839 54.840 0.009 0.000 0.752 77 L CB -1.146 40.910 42.059 -0.005 0.000 0.896 77 L HN 0.282 nan 8.230 nan 0.000 0.433 78 A N -0.365 122.458 122.820 0.005 0.000 1.849 78 A HA -0.225 4.092 4.320 -0.005 0.000 0.217 78 A C 2.121 179.728 177.584 0.039 0.000 1.202 78 A CA 2.117 54.164 52.037 0.015 0.000 0.629 78 A CB -1.080 17.926 19.000 0.011 0.000 0.834 78 A HN 0.403 nan 8.150 nan 0.000 0.447 79 L N -0.311 120.958 121.223 0.076 0.000 2.187 79 L HA -0.169 4.168 4.340 -0.005 0.000 0.213 79 L C 2.577 179.466 176.870 0.030 0.000 1.100 79 L CA 2.167 57.045 54.840 0.063 0.000 0.765 79 L CB -1.358 40.753 42.059 0.085 0.000 0.904 79 L HN 0.620 nan 8.230 nan 0.000 0.437 80 R N -0.074 120.443 120.500 0.029 0.000 2.062 80 R HA -0.149 4.188 4.340 -0.005 0.000 0.231 80 R C 2.126 178.431 176.300 0.008 0.000 1.136 80 R CA 1.169 57.278 56.100 0.014 0.000 0.948 80 R CB 0.074 30.385 30.300 0.017 0.000 0.845 80 R HN 0.199 nan 8.270 nan 0.000 0.430 81 E N 0.821 121.027 120.200 0.009 0.000 2.051 81 E HA -0.234 4.113 4.350 -0.005 0.000 0.192 81 E C 1.789 178.392 176.600 0.005 0.000 0.991 81 E CA 1.303 57.706 56.400 0.004 0.000 0.799 81 E CB -0.231 29.470 29.700 0.002 0.000 0.748 81 E HN 0.481 nan 8.360 nan 0.000 0.449 82 E N 0.161 120.367 120.200 0.009 0.000 2.118 82 E HA -0.165 4.182 4.350 -0.005 0.000 0.195 82 E C 1.457 178.059 176.600 0.003 0.000 0.992 82 E CA 0.829 57.234 56.400 0.008 0.000 0.804 82 E CB 0.071 29.780 29.700 0.015 0.000 0.741 82 E HN 0.168 nan 8.360 nan 0.000 0.458 83 L N 0.667 121.891 121.223 0.001 0.000 2.857 83 L HA 0.143 4.480 4.340 -0.005 0.000 0.249 83 L C 1.591 178.457 176.870 -0.006 0.000 1.172 83 L CA -0.178 54.659 54.840 -0.005 0.000 0.980 83 L CB 0.241 42.293 42.059 -0.012 0.000 1.299 83 L HN 0.001 nan 8.230 nan 0.000 0.535 84 K N -0.891 119.508 120.400 -0.002 0.000 2.640 84 K HA -0.129 4.188 4.320 -0.005 0.000 0.193 84 K C 0.126 176.728 176.600 0.003 0.000 1.036 84 K CA 1.061 57.348 56.287 0.001 0.000 0.962 84 K CB -0.013 32.489 32.500 0.004 0.000 0.791 84 K HN 0.300 nan 8.250 nan 0.000 0.491 85 D N 0.540 120.940 120.400 0.000 0.000 2.449 85 D HA 0.016 4.653 4.640 -0.005 0.000 0.210 85 D C 0.567 176.866 176.300 -0.002 0.000 1.094 85 D CA 0.361 54.362 54.000 0.002 0.000 0.846 85 D CB 0.673 41.475 40.800 0.002 0.000 1.003 85 D HN 0.285 nan 8.370 nan 0.000 0.504 86 E N -0.193 120.004 120.200 -0.006 0.000 2.541 86 E HA 0.324 4.671 4.350 -0.005 0.000 0.219 86 E C -0.082 176.508 176.600 -0.017 0.000 0.922 86 E CA 0.233 56.627 56.400 -0.010 0.000 1.095 86 E CB 1.559 31.253 29.700 -0.010 0.000 1.112 86 E HN 0.076 nan 8.360 nan 0.000 0.516 87 L N 0.295 121.506 121.223 -0.020 0.000 2.505 87 L HA 0.487 4.824 4.340 -0.005 0.000 0.259 87 L C -1.040 175.811 176.870 -0.031 0.000 0.952 87 L CA -1.017 53.803 54.840 -0.033 0.000 0.840 87 L CB 2.444 44.479 42.059 -0.041 0.000 1.358 87 L HN -0.203 nan 8.230 nan 0.000 0.409 88 E N 2.822 122.996 120.200 -0.044 0.000 2.102 88 E HA 0.491 4.838 4.350 -0.005 0.000 0.263 88 E C -1.253 175.311 176.600 -0.059 0.000 0.894 88 E CA -0.133 56.246 56.400 -0.034 0.000 0.746 88 E CB 0.953 30.636 29.700 -0.028 0.000 1.129 88 E HN 0.417 nan 8.360 nan 0.000 0.416 89 I N 4.917 125.463 120.570 -0.041 0.000 2.315 89 I HA 0.287 4.454 4.170 -0.005 0.000 0.291 89 I C -0.687 175.411 176.117 -0.031 0.000 1.006 89 I CA -0.900 60.371 61.300 -0.048 0.000 1.265 89 I CB 1.293 39.278 38.000 -0.025 0.000 1.387 89 I HN 0.281 nan 8.210 nan 0.000 0.475 90 V N 7.394 127.271 119.914 -0.061 0.000 2.540 90 V HA 0.358 4.475 4.120 -0.005 0.000 0.302 90 V C 0.068 176.148 176.094 -0.024 0.000 1.035 90 V CA -0.686 61.595 62.300 -0.032 0.000 0.873 90 V CB 1.928 33.712 31.823 -0.065 0.000 0.992 90 V HN 0.698 nan 8.190 nan 0.000 0.428 91 M N 4.417 124.031 119.600 0.023 0.000 2.211 91 M HA 0.420 4.897 4.480 -0.005 0.000 0.356 91 M C 0.291 176.586 176.300 -0.009 0.000 1.216 91 M CA -0.350 54.966 55.300 0.027 0.000 1.134 91 M CB 0.516 33.157 32.600 0.067 0.000 1.564 91 M HN 0.554 nan 8.290 nan 0.000 0.463 92 R N 3.665 124.108 120.500 -0.094 0.000 2.357 92 R HA 0.202 4.539 4.340 -0.005 0.000 0.330 92 R C -0.986 175.223 176.300 -0.153 0.000 1.102 92 R CA -0.138 55.874 56.100 -0.145 0.000 0.974 92 R CB -0.236 29.784 30.300 -0.468 0.000 1.002 92 R HN 0.498 nan 8.270 nan 0.000 0.463 93 V N 5.433 125.325 119.914 -0.036 0.000 2.192 93 V HA 0.110 4.227 4.120 -0.005 0.000 0.264 93 V C -0.683 175.187 176.094 -0.374 0.000 1.155 93 V CA -0.707 61.413 62.300 -0.299 0.000 1.005 93 V CB -0.342 31.297 31.823 -0.308 0.000 1.201 93 V HN 0.519 nan 8.190 nan 0.000 0.468 94 Y N 2.445 122.438 120.300 -0.511 0.000 2.504 94 Y HA 0.392 4.940 4.550 -0.004 0.000 0.351 94 Y C 0.882 176.549 175.900 -0.389 0.000 0.988 94 Y CA -1.294 56.572 58.100 -0.391 0.000 1.239 94 Y CB 0.283 38.620 38.460 -0.206 0.000 1.128 94 Y HN 0.466 nan 8.280 nan 0.000 0.525 95 F N 0.553 120.478 119.950 -0.041 0.000 2.619 95 F HA 0.067 4.591 4.527 -0.004 0.000 0.293 95 F C 0.633 176.323 175.800 -0.184 0.000 1.119 95 F CA 0.071 58.011 58.000 -0.100 0.000 1.445 95 F CB 0.549 39.472 39.000 -0.127 0.000 1.119 95 F HN 0.341 nan 8.300 nan 0.000 0.573 96 E N 0.698 120.871 120.200 -0.044 0.000 2.234 96 E HA 0.402 4.749 4.350 -0.005 0.000 0.266 96 E C -1.129 175.396 176.600 -0.125 0.000 0.877 96 E CA -1.089 55.232 56.400 -0.132 0.000 0.758 96 E CB 2.062 31.687 29.700 -0.126 0.000 1.170 96 E HN -0.191 nan 8.360 nan 0.000 0.415 97 K N 2.977 123.291 120.400 -0.143 0.000 2.323 97 K HA 0.378 4.695 4.320 -0.005 0.000 0.259 97 K C -2.505 174.059 176.600 -0.059 0.000 0.947 97 K CA -2.521 53.724 56.287 -0.069 0.000 0.819 97 K CB 1.926 34.392 32.500 -0.057 0.000 1.109 97 K HN 0.478 nan 8.250 nan 0.000 0.429 98 P HA 0.208 nan 4.420 nan 0.000 0.280 98 P C -0.369 176.932 177.300 0.001 0.000 1.300 98 P CA -0.483 62.601 63.100 -0.028 0.000 0.785 98 P CB 0.653 32.326 31.700 -0.044 0.000 0.874 99 R N 2.061 122.566 120.500 0.008 0.000 2.490 99 R HA 0.185 4.521 4.340 -0.005 0.000 0.278 99 R C 1.823 178.139 176.300 0.026 0.000 1.069 99 R CA -0.094 56.025 56.100 0.031 0.000 1.080 99 R CB 0.054 30.379 30.300 0.041 0.000 1.030 99 R HN 0.500 nan 8.270 nan 0.000 0.491 100 T N -2.265 112.309 114.554 0.034 0.000 2.867 100 T HA -0.135 4.212 4.350 -0.005 0.000 0.268 100 T C 1.301 176.016 174.700 0.025 0.000 1.057 100 T CA 1.838 63.954 62.100 0.027 0.000 1.136 100 T CB 0.010 68.897 68.868 0.032 0.000 0.874 100 T HN 0.686 nan 8.240 nan 0.000 0.466 101 T N -0.038 114.535 114.554 0.031 0.000 3.349 101 T HA 0.509 4.856 4.350 -0.005 0.000 0.169 101 T C 0.401 175.121 174.700 0.033 0.000 0.938 101 T CA 0.196 62.313 62.100 0.029 0.000 1.017 101 T CB 0.106 68.993 68.868 0.030 0.000 1.476 101 T HN 0.513 nan 8.240 nan 0.000 0.327 102 V N -0.591 119.350 119.914 0.045 0.000 3.046 102 V HA 0.986 5.103 4.120 -0.005 0.000 0.316 102 V C 0.139 176.282 176.094 0.081 0.000 1.104 102 V CA -0.127 62.208 62.300 0.059 0.000 1.006 102 V CB 0.836 32.696 31.823 0.062 0.000 1.058 102 V HN 1.499 nan 8.190 nan 0.000 0.440 103 G N -0.039 108.826 108.800 0.109 0.000 2.337 103 G HA2 0.276 4.233 3.960 -0.005 0.000 0.298 103 G HA3 0.276 4.233 3.960 -0.005 0.000 0.298 103 G C -2.041 172.988 174.900 0.215 0.000 1.335 103 G CA -0.421 44.772 45.100 0.156 0.000 0.875 103 G HN 1.629 nan 8.290 nan 0.000 0.579 104 W N 1.520 122.851 121.300 0.052 0.000 2.308 104 W HA 0.581 5.237 4.660 -0.005 0.000 0.324 104 W C 0.965 177.523 176.519 0.065 0.000 1.387 104 W CA -0.093 57.288 57.345 0.060 0.000 1.250 104 W CB 0.764 30.236 29.460 0.020 0.000 1.257 104 W HN 0.432 nan 8.180 nan 0.000 0.554 105 K N 5.396 125.556 120.400 -0.399 0.000 2.437 105 K HA 0.376 4.693 4.320 -0.005 0.000 0.198 105 K C 0.520 176.689 176.600 -0.718 0.000 1.024 105 K CA 0.504 56.549 56.287 -0.403 0.000 1.148 105 K CB -0.046 32.334 32.500 -0.200 0.000 0.860 105 K HN 0.743 nan 8.250 nan 0.000 0.515 106 G N 0.511 108.317 108.800 -1.657 0.000 2.423 106 G HA2 -0.193 3.764 3.960 -0.005 0.000 0.684 106 G HA3 -0.193 3.764 3.960 -0.005 0.000 0.684 106 G C -0.086 174.248 174.900 -0.944 0.000 1.309 106 G CA -0.705 43.574 45.100 -1.368 0.000 0.950 106 G HN 0.090 nan 8.290 nan 0.000 0.587 107 L N 0.279 121.386 121.223 -0.194 0.000 2.083 107 L HA 0.147 4.484 4.340 -0.005 0.000 0.209 107 L C 2.807 179.670 176.870 -0.013 0.000 1.083 107 L CA 1.892 56.837 54.840 0.175 0.000 0.752 107 L CB -0.376 41.901 42.059 0.364 0.000 0.899 107 L HN 0.654 nan 8.230 nan 0.000 0.433 108 I N -0.176 120.331 120.570 -0.105 0.000 2.179 108 I HA -0.320 3.847 4.170 -0.005 0.000 0.242 108 I C 2.396 178.435 176.117 -0.129 0.000 1.088 108 I CA 1.703 62.897 61.300 -0.176 0.000 1.357 108 I CB -0.611 37.260 38.000 -0.216 0.000 1.051 108 I HN 0.471 nan 8.210 nan 0.000 0.409 109 N N 0.319 118.941 118.700 -0.131 0.000 2.142 109 N HA -0.184 4.553 4.740 -0.005 0.000 0.186 109 N C 0.244 175.812 175.510 0.095 0.000 1.023 109 N CA 1.431 54.458 53.050 -0.038 0.000 0.852 109 N CB 0.244 38.676 38.487 -0.091 0.000 0.998 109 N HN 0.187 nan 8.380 nan 0.000 0.424 110 D N -0.561 119.851 120.400 0.020 0.000 2.517 110 D HA 0.239 4.876 4.640 -0.005 0.000 0.263 110 D C -1.902 174.512 176.300 0.190 0.000 1.233 110 D CA -1.696 52.356 54.000 0.087 0.000 0.849 110 D CB 1.331 42.194 40.800 0.105 0.000 1.261 110 D HN 0.087 nan 8.370 nan 0.000 0.516 111 P HA -0.157 nan 4.420 nan 0.000 0.216 111 P C 0.630 177.908 177.300 -0.037 0.000 1.150 111 P CA 1.224 64.288 63.100 -0.061 0.000 0.837 111 P CB 0.087 31.613 31.700 -0.290 0.000 0.786 112 H N -1.127 117.999 119.070 0.092 0.000 2.536 112 H HA 0.288 4.841 4.556 -0.005 0.000 0.276 112 H C 1.052 176.373 175.328 -0.012 0.000 1.019 112 H CA -0.219 55.847 56.048 0.031 0.000 1.159 112 H CB -0.810 28.950 29.762 -0.003 0.000 1.373 112 H HN -0.104 nan 8.280 nan 0.000 0.584 113 M N 0.917 120.564 119.600 0.078 0.000 2.717 113 M HA -0.262 4.215 4.480 -0.005 0.000 0.163 113 M C -0.482 175.757 176.300 -0.102 0.000 0.650 113 M CA 1.110 56.340 55.300 -0.117 0.000 0.525 113 M CB -0.983 31.410 32.600 -0.346 0.000 1.925 113 M HN 0.474 nan 8.290 nan 0.000 0.502 114 D N -0.405 119.965 120.400 -0.051 0.000 2.228 114 D HA 0.226 4.863 4.640 -0.005 0.000 0.247 114 D C -0.269 175.933 176.300 -0.163 0.000 0.995 114 D CA -0.615 53.342 54.000 -0.073 0.000 0.903 114 D CB 0.572 41.349 40.800 -0.039 0.000 1.205 114 D HN 0.071 nan 8.370 nan 0.000 0.459 115 N N 0.582 119.151 118.700 -0.218 0.000 3.103 115 N HA 0.004 4.741 4.740 -0.005 0.000 0.305 115 N C 0.591 175.761 175.510 -0.567 0.000 1.232 115 N CA 0.046 52.760 53.050 -0.560 0.000 1.190 115 N CB 0.307 38.632 38.487 -0.270 0.000 1.461 115 N HN 0.428 nan 8.380 nan 0.000 0.538 116 S N -0.397 115.039 115.700 -0.439 0.000 2.503 116 S HA 0.086 4.553 4.470 -0.005 0.000 0.215 116 S C 0.616 175.196 174.600 -0.033 0.000 1.003 116 S CA -0.380 57.744 58.200 -0.127 0.000 0.910 116 S CB -0.421 62.798 63.200 0.032 0.000 0.790 116 S HN 0.421 nan 8.310 nan 0.000 0.514 117 F N 1.956 121.944 119.950 0.063 0.000 2.970 117 F HA -0.165 4.359 4.527 -0.005 0.000 0.251 117 F C 0.527 176.324 175.800 -0.004 0.000 0.993 117 F CA 0.147 58.158 58.000 0.019 0.000 0.869 117 F CB -1.877 37.130 39.000 0.012 0.000 0.762 117 F HN 0.255 nan 8.300 nan 0.000 0.817 118 Q N 0.994 120.836 119.800 0.069 0.000 3.047 118 Q HA 0.142 4.479 4.340 -0.005 0.000 0.273 118 Q C 1.737 177.726 176.000 -0.018 0.000 1.243 118 Q CA 0.236 56.061 55.803 0.037 0.000 0.929 118 Q CB -0.331 28.430 28.738 0.038 0.000 1.721 118 Q HN 0.712 nan 8.270 nan 0.000 0.471 119 I N -0.420 120.153 120.570 0.005 0.000 2.502 119 I HA -0.328 3.839 4.170 -0.005 0.000 0.258 119 I C 1.697 177.756 176.117 -0.096 0.000 1.172 119 I CA 0.745 62.011 61.300 -0.056 0.000 1.430 119 I CB -0.135 37.837 38.000 -0.047 0.000 1.086 119 I HN 0.339 nan 8.210 nan 0.000 0.440 120 N N 0.695 119.365 118.700 -0.050 0.000 2.171 120 N HA -0.138 4.599 4.740 -0.005 0.000 0.184 120 N C 1.412 176.899 175.510 -0.039 0.000 1.021 120 N CA 1.192 54.213 53.050 -0.047 0.000 0.854 120 N CB -0.197 38.289 38.487 -0.003 0.000 0.994 120 N HN 0.342 nan 8.380 nan 0.000 0.426 121 D N 0.660 121.046 120.400 -0.023 0.000 2.097 121 D HA -0.082 4.555 4.640 -0.005 0.000 0.195 121 D C 1.949 178.203 176.300 -0.077 0.000 0.989 121 D CA 1.038 55.029 54.000 -0.015 0.000 0.827 121 D CB -0.612 40.193 40.800 0.009 0.000 0.966 121 D HN 0.273 nan 8.370 nan 0.000 0.456 122 G N 1.064 109.787 108.800 -0.129 0.000 2.513 122 G HA2 -0.260 3.697 3.960 -0.005 0.000 0.219 122 G HA3 -0.260 3.697 3.960 -0.005 0.000 0.219 122 G C 1.805 176.563 174.900 -0.237 0.000 1.160 122 G CA 0.602 45.599 45.100 -0.172 0.000 0.767 122 G HN 0.271 nan 8.290 nan 0.000 0.571 123 L N -0.605 120.480 121.223 -0.231 0.000 2.156 123 L HA 0.055 4.391 4.340 -0.005 0.000 0.208 123 L C 3.175 179.949 176.870 -0.160 0.000 1.095 123 L CA 0.693 55.364 54.840 -0.283 0.000 0.770 123 L CB -0.227 41.616 42.059 -0.360 0.000 0.914 123 L HN 0.142 nan 8.230 nan 0.000 0.439 124 R N 0.067 120.542 120.500 -0.041 0.000 2.062 124 R HA -0.101 4.236 4.340 -0.005 0.000 0.231 124 R C 2.296 178.548 176.300 -0.081 0.000 1.136 124 R CA 1.401 57.576 56.100 0.126 0.000 0.948 124 R CB -0.394 30.022 30.300 0.194 0.000 0.845 124 R HN 0.236 nan 8.270 nan 0.000 0.430 125 I N 0.723 121.227 120.570 -0.109 0.000 2.118 125 I HA -0.322 3.845 4.170 -0.005 0.000 0.241 125 I C 2.624 178.580 176.117 -0.269 0.000 1.070 125 I CA 1.522 62.734 61.300 -0.147 0.000 1.327 125 I CB -0.477 37.474 38.000 -0.082 0.000 1.034 125 I HN 0.245 nan 8.210 nan 0.000 0.405 126 A N 0.741 123.294 122.820 -0.446 0.000 1.902 126 A HA -0.249 4.068 4.320 -0.005 0.000 0.217 126 A C 2.418 179.664 177.584 -0.564 0.000 1.181 126 A CA 2.006 53.493 52.037 -0.916 0.000 0.623 126 A CB -0.631 17.487 19.000 -1.470 0.000 0.818 126 A HN 0.433 nan 8.150 nan 0.000 0.443 127 R N -0.704 119.568 120.500 -0.380 0.000 2.119 127 R HA -0.041 4.296 4.340 -0.005 0.000 0.222 127 R C 2.198 178.270 176.300 -0.381 0.000 1.088 127 R CA 1.357 57.312 56.100 -0.241 0.000 0.984 127 R CB -0.175 30.095 30.300 -0.050 0.000 0.884 127 R HN 0.298 nan 8.270 nan 0.000 0.447 128 K N 0.793 120.783 120.400 -0.683 0.000 2.002 128 K HA -0.158 4.159 4.320 -0.005 0.000 0.209 128 K C 2.010 178.432 176.600 -0.297 0.000 1.048 128 K CA 1.378 57.205 56.287 -0.767 0.000 0.930 128 K CB -0.400 31.643 32.500 -0.761 0.000 0.714 128 K HN 0.214 nan 8.250 nan 0.000 0.438 129 L N 1.510 122.637 121.223 -0.161 0.000 2.012 129 L HA -0.185 4.152 4.340 -0.005 0.000 0.210 129 L C 2.332 179.235 176.870 0.054 0.000 1.073 129 L CA 1.439 56.278 54.840 -0.000 0.000 0.748 129 L CB -0.796 41.336 42.059 0.122 0.000 0.891 129 L HN 0.160 nan 8.230 nan 0.000 0.431 130 L N -1.150 120.138 121.223 0.108 0.000 2.131 130 L HA -0.177 4.160 4.340 -0.005 0.000 0.210 130 L C 2.280 179.181 176.870 0.052 0.000 1.092 130 L CA 1.643 56.561 54.840 0.130 0.000 0.759 130 L CB -0.777 41.398 42.059 0.194 0.000 0.903 130 L HN 0.416 nan 8.230 nan 0.000 0.435 131 L N -0.680 120.538 121.223 -0.010 0.000 2.005 131 L HA -0.185 4.152 4.340 -0.005 0.000 0.207 131 L C 2.100 178.973 176.870 0.006 0.000 1.072 131 L CA 1.868 56.705 54.840 -0.004 0.000 0.744 131 L CB -1.016 41.019 42.059 -0.040 0.000 0.895 131 L HN 0.276 nan 8.230 nan 0.000 0.433 132 D N -0.121 120.271 120.400 -0.014 0.000 2.106 132 D HA -0.239 4.398 4.640 -0.005 0.000 0.191 132 D C 2.341 178.652 176.300 0.018 0.000 0.997 132 D CA 2.116 56.116 54.000 0.001 0.000 0.834 132 D CB -0.280 40.516 40.800 -0.008 0.000 0.956 132 D HN 0.436 nan 8.370 nan 0.000 0.448 133 I N 0.958 121.545 120.570 0.028 0.000 2.208 133 I HA -0.245 3.922 4.170 -0.005 0.000 0.245 133 I C 2.147 178.288 176.117 0.039 0.000 1.097 133 I CA 0.880 62.202 61.300 0.037 0.000 1.363 133 I CB -0.252 37.777 38.000 0.047 0.000 1.051 133 I HN 0.021 nan 8.210 nan 0.000 0.413 134 N N 0.563 119.290 118.700 0.045 0.000 2.216 134 N HA -0.200 4.537 4.740 -0.005 0.000 0.183 134 N C 1.483 177.017 175.510 0.040 0.000 1.017 134 N CA 1.553 54.633 53.050 0.050 0.000 0.861 134 N CB -0.201 38.322 38.487 0.061 0.000 0.986 134 N HN 0.401 nan 8.380 nan 0.000 0.428 135 D N 0.408 120.828 120.400 0.033 0.000 2.219 135 D HA -0.083 4.554 4.640 -0.005 0.000 0.205 135 D C 1.940 178.252 176.300 0.020 0.000 0.970 135 D CA 1.052 55.069 54.000 0.028 0.000 0.851 135 D CB 0.010 40.826 40.800 0.028 0.000 0.943 135 D HN 0.140 nan 8.370 nan 0.000 0.488 136 S N -1.335 114.375 115.700 0.018 0.000 2.515 136 S HA 0.126 4.593 4.470 -0.005 0.000 0.231 136 S C 1.782 176.387 174.600 0.008 0.000 0.987 136 S CA 0.956 59.162 58.200 0.011 0.000 0.936 136 S CB -0.042 63.164 63.200 0.009 0.000 0.766 136 S HN 0.517 nan 8.310 nan 0.000 0.528 137 G N -0.101 108.708 108.800 0.014 0.000 2.168 137 G HA2 -0.148 3.809 3.960 -0.005 0.000 0.197 137 G HA3 -0.148 3.809 3.960 -0.005 0.000 0.197 137 G C -0.378 174.534 174.900 0.019 0.000 0.997 137 G CA -0.029 45.077 45.100 0.010 0.000 0.658 137 G HN 0.691 nan 8.290 nan 0.000 0.513 138 L N 2.254 123.494 121.223 0.028 0.000 2.265 138 L HA 0.734 5.071 4.340 -0.005 0.000 0.289 138 L C -2.085 174.815 176.870 0.050 0.000 1.033 138 L CA -2.603 52.259 54.840 0.037 0.000 0.814 138 L CB 0.912 42.995 42.059 0.039 0.000 1.203 138 L HN -0.096 nan 8.230 nan 0.000 0.423 139 P HA 0.359 nan 4.420 nan 0.000 0.272 139 P C -1.383 175.963 177.300 0.077 0.000 1.230 139 P CA -0.327 62.818 63.100 0.074 0.000 0.788 139 P CB 0.801 32.549 31.700 0.080 0.000 0.949 140 A N 1.051 123.931 122.820 0.101 0.000 2.380 140 A HA 0.817 5.133 4.320 -0.005 0.000 0.315 140 A C -1.038 176.646 177.584 0.167 0.000 1.101 140 A CA -0.648 51.451 52.037 0.103 0.000 0.771 140 A CB 1.396 20.446 19.000 0.084 0.000 1.287 140 A HN 0.515 nan 8.150 nan 0.000 0.436 141 A N 0.230 123.166 122.820 0.193 0.000 2.386 141 A HA 0.894 5.211 4.320 -0.005 0.000 0.311 141 A C 0.017 177.753 177.584 0.255 0.000 1.068 141 A CA -0.021 52.229 52.037 0.355 0.000 0.743 141 A CB 1.545 20.841 19.000 0.494 0.000 1.258 141 A HN 2.063 nan 8.150 nan 0.000 0.429 142 G N 0.028 108.831 108.800 0.005 0.000 2.619 142 G HA2 0.556 4.513 3.960 -0.005 0.000 0.296 142 G HA3 0.556 4.513 3.960 -0.005 0.000 0.296 142 G C -1.187 173.188 174.900 -0.876 0.000 1.334 142 G CA -0.491 44.280 45.100 -0.549 0.000 0.934 142 G HN 0.833 nan 8.290 nan 0.000 0.476 143 E N 0.189 119.610 120.200 -1.297 0.000 2.229 143 E HA 0.395 4.742 4.350 -0.005 0.000 0.283 143 E C -1.035 175.206 176.600 -0.598 0.000 1.030 143 E CA -0.582 55.351 56.400 -0.778 0.000 0.836 143 E CB 0.594 29.899 29.700 -0.657 0.000 1.068 143 E HN 0.191 nan 8.360 nan 0.000 0.401 144 F N 5.780 125.555 119.950 -0.292 0.000 2.377 144 F HA 0.151 4.675 4.527 -0.005 0.000 0.360 144 F C 0.645 176.385 175.800 -0.099 0.000 1.147 144 F CA -0.454 57.447 58.000 -0.164 0.000 1.170 144 F CB 0.747 39.658 39.000 -0.149 0.000 1.339 144 F HN 0.553 nan 8.300 nan 0.000 0.552 145 L N 1.208 122.442 121.223 0.018 0.000 2.265 145 L HA 0.219 4.556 4.340 -0.005 0.000 0.195 145 L C 0.807 177.779 176.870 0.171 0.000 1.083 145 L CA 1.099 55.962 54.840 0.039 0.000 0.798 145 L CB -0.183 41.841 42.059 -0.058 0.000 0.989 145 L HN 0.352 nan 8.230 nan 0.000 0.472 146 D N -0.525 119.922 120.400 0.079 0.000 2.313 146 D HA 0.053 4.690 4.640 -0.005 0.000 0.247 146 D C 0.915 177.266 176.300 0.086 0.000 1.094 146 D CA -0.266 53.774 54.000 0.066 0.000 0.925 146 D CB 1.401 42.209 40.800 0.013 0.000 1.188 146 D HN 0.106 nan 8.370 nan 0.000 0.430 147 M N 2.867 122.494 119.600 0.044 0.000 2.435 147 M HA 0.047 4.524 4.480 -0.005 0.000 0.265 147 M C 1.858 178.205 176.300 0.078 0.000 1.104 147 M CA 0.549 55.869 55.300 0.033 0.000 1.140 147 M CB -0.327 32.262 32.600 -0.019 0.000 1.372 147 M HN 0.482 nan 8.290 nan 0.000 0.456 148 I N 0.051 120.675 120.570 0.089 0.000 2.731 148 I HA -0.143 4.024 4.170 -0.005 0.000 0.260 148 I C 2.341 178.598 176.117 0.233 0.000 1.138 148 I CA 1.267 62.648 61.300 0.136 0.000 1.461 148 I CB -0.395 37.678 38.000 0.122 0.000 1.128 148 I HN 0.297 nan 8.210 nan 0.000 0.438 149 T N -0.999 113.662 114.554 0.178 0.000 2.833 149 T HA -0.050 4.297 4.350 -0.005 0.000 0.269 149 T C -0.503 174.375 174.700 0.298 0.000 1.054 149 T CA 0.652 62.878 62.100 0.210 0.000 1.135 149 T CB -1.789 67.075 68.868 -0.007 0.000 0.869 149 T HN 0.117 nan 8.240 nan 0.000 0.466 150 P HA -0.149 nan 4.420 nan 0.000 0.218 150 P C 1.828 179.252 177.300 0.206 0.000 1.150 150 P CA 1.241 64.520 63.100 0.299 0.000 0.841 150 P CB -0.170 31.704 31.700 0.290 0.000 0.784 151 Q N -2.318 117.552 119.800 0.117 0.000 2.230 151 Q HA -0.095 4.242 4.340 -0.005 0.000 0.202 151 Q C 1.814 177.742 176.000 -0.121 0.000 0.963 151 Q CA 1.344 57.107 55.803 -0.066 0.000 0.866 151 Q CB -0.626 27.978 28.738 -0.222 0.000 0.931 151 Q HN 0.489 nan 8.270 nan 0.000 0.452 152 Y N -1.067 119.225 120.300 -0.013 0.000 2.516 152 Y HA -0.048 4.499 4.550 -0.005 0.000 0.291 152 Y C 1.563 177.459 175.900 -0.007 0.000 1.131 152 Y CA 0.480 58.564 58.100 -0.027 0.000 1.281 152 Y CB 0.401 38.832 38.460 -0.047 0.000 1.013 152 Y HN 0.004 nan 8.280 nan 0.000 0.554 153 L N -2.331 118.998 121.223 0.178 0.000 3.017 153 L HA 0.366 4.703 4.340 -0.005 0.000 0.265 153 L C 2.109 179.072 176.870 0.155 0.000 1.128 153 L CA 0.511 55.432 54.840 0.135 0.000 0.984 153 L CB -0.796 41.322 42.059 0.098 0.000 1.464 153 L HN -0.011 nan 8.230 nan 0.000 0.556 154 A N 0.587 123.528 122.820 0.202 0.000 2.019 154 A HA -0.207 4.110 4.320 -0.005 0.000 0.219 154 A C 1.818 179.500 177.584 0.162 0.000 1.164 154 A CA 1.894 54.084 52.037 0.255 0.000 0.644 154 A CB -0.573 18.562 19.000 0.225 0.000 0.805 154 A HN 0.589 nan 8.150 nan 0.000 0.449 155 D N 0.102 120.567 120.400 0.107 0.000 2.264 155 D HA -0.103 4.534 4.640 -0.005 0.000 0.208 155 D C 1.213 177.569 176.300 0.094 0.000 0.966 155 D CA 0.729 54.778 54.000 0.081 0.000 0.864 155 D CB -0.408 40.423 40.800 0.053 0.000 0.933 155 D HN 0.486 nan 8.370 nan 0.000 0.499 156 L N -0.353 120.934 121.223 0.108 0.000 2.791 156 L HA 0.242 4.579 4.340 -0.005 0.000 0.239 156 L C 0.326 177.273 176.870 0.129 0.000 1.203 156 L CA -0.155 54.749 54.840 0.107 0.000 1.002 156 L CB 0.006 42.124 42.059 0.098 0.000 1.295 156 L HN -0.112 nan 8.230 nan 0.000 0.504 157 M N -1.009 118.684 119.600 0.156 0.000 2.393 157 M HA 0.292 4.769 4.480 -0.005 0.000 0.316 157 M C 0.519 176.940 176.300 0.202 0.000 1.087 157 M CA 0.015 55.428 55.300 0.188 0.000 0.937 157 M CB 1.982 34.734 32.600 0.254 0.000 1.668 157 M HN -0.166 nan 8.290 nan 0.000 0.438 158 S N 1.300 117.134 115.700 0.224 0.000 2.523 158 S HA 0.160 4.627 4.470 -0.005 0.000 0.217 158 S C -0.475 174.335 174.600 0.350 0.000 0.996 158 S CA -0.219 58.121 58.200 0.232 0.000 0.921 158 S CB 0.459 63.771 63.200 0.187 0.000 0.829 158 S HN 0.726 nan 8.310 nan 0.000 0.495 159 W N -0.053 121.324 121.300 0.128 0.000 3.419 159 W HA 0.560 5.218 4.660 -0.004 0.000 0.298 159 W C -1.037 175.593 176.519 0.186 0.000 1.260 159 W CA -0.610 56.814 57.345 0.132 0.000 1.199 159 W CB 0.638 30.169 29.460 0.119 0.000 1.349 159 W HN -0.013 nan 8.180 nan 0.000 0.557 160 G N 1.774 110.344 108.800 -0.384 0.000 2.519 160 G HA2 0.808 4.765 3.960 -0.005 0.000 0.307 160 G HA3 0.808 4.765 3.960 -0.005 0.000 0.307 160 G C -1.764 172.467 174.900 -1.115 0.000 1.266 160 G CA -0.484 44.455 45.100 -0.267 0.000 0.970 160 G HN 0.956 nan 8.290 nan 0.000 0.481 161 A N 0.952 123.380 122.820 -0.652 0.000 2.355 161 A HA 0.786 5.103 4.320 -0.005 0.000 0.324 161 A C -0.770 176.587 177.584 -0.378 0.000 1.117 161 A CA -0.605 51.073 52.037 -0.599 0.000 0.785 161 A CB 1.158 20.065 19.000 -0.155 0.000 1.254 161 A HN 0.521 nan 8.150 nan 0.000 0.453 162 I N 2.096 122.394 120.570 -0.453 0.000 2.378 162 I HA 0.389 4.555 4.170 -0.005 0.000 0.291 162 I C 1.016 177.027 176.117 -0.177 0.000 0.992 162 I CA -0.198 60.912 61.300 -0.317 0.000 1.154 162 I CB 0.850 38.615 38.000 -0.392 0.000 1.315 162 I HN 0.783 nan 8.210 nan 0.000 0.448 163 G N 3.595 112.298 108.800 -0.161 0.000 2.572 163 G HA2 0.382 4.339 3.960 -0.005 0.000 0.261 163 G HA3 0.382 4.339 3.960 -0.005 0.000 0.261 163 G C 0.976 175.833 174.900 -0.072 0.000 1.197 163 G CA 0.168 45.203 45.100 -0.108 0.000 0.870 163 G HN 0.765 nan 8.290 nan 0.000 0.548 164 A N 0.678 123.464 122.820 -0.057 0.000 1.927 164 A HA -0.153 4.164 4.320 -0.005 0.000 0.220 164 A C 2.344 179.906 177.584 -0.037 0.000 1.185 164 A CA 1.651 53.669 52.037 -0.032 0.000 0.639 164 A CB -0.307 18.669 19.000 -0.040 0.000 0.820 164 A HN 0.668 nan 8.150 nan 0.000 0.451 165 R N -0.854 119.610 120.500 -0.060 0.000 2.307 165 R HA -0.007 4.330 4.340 -0.005 0.000 0.199 165 R C 0.944 177.196 176.300 -0.080 0.000 1.000 165 R CA 1.328 57.394 56.100 -0.057 0.000 1.023 165 R CB -0.122 30.146 30.300 -0.054 0.000 0.908 165 R HN 0.719 nan 8.270 nan 0.000 0.473 166 T N -5.605 108.872 114.554 -0.129 0.000 3.087 166 T HA 0.117 4.463 4.350 -0.005 0.000 0.283 166 T C 1.351 176.005 174.700 -0.076 0.000 0.956 166 T CA -0.295 61.683 62.100 -0.204 0.000 0.894 166 T CB 0.681 69.154 68.868 -0.657 0.000 1.160 166 T HN -0.176 nan 8.240 nan 0.000 0.532 167 T N 2.331 116.892 114.554 0.011 0.000 2.833 167 T HA -0.041 4.306 4.350 -0.005 0.000 0.269 167 T C 1.617 176.330 174.700 0.021 0.000 1.054 167 T CA 1.489 63.664 62.100 0.125 0.000 1.135 167 T CB -0.171 68.777 68.868 0.133 0.000 0.869 167 T HN 0.552 nan 8.240 nan 0.000 0.466 168 E N 0.857 121.055 120.200 -0.003 0.000 2.358 168 E HA 0.029 4.376 4.350 -0.005 0.000 0.195 168 E C 0.738 177.336 176.600 -0.003 0.000 1.010 168 E CA -0.117 56.268 56.400 -0.025 0.000 0.856 168 E CB 0.140 29.830 29.700 -0.017 0.000 0.795 168 E HN 0.252 nan 8.360 nan 0.000 0.504 169 S N 0.664 116.392 115.700 0.046 0.000 2.465 169 S HA -0.039 4.428 4.470 -0.005 0.000 0.280 169 S C 0.886 175.510 174.600 0.040 0.000 1.232 169 S CA -0.238 58.011 58.200 0.083 0.000 1.066 169 S CB 1.239 64.588 63.200 0.247 0.000 0.929 169 S HN 0.326 nan 8.310 nan 0.000 0.494 170 Q N 3.919 123.706 119.800 -0.022 0.000 2.181 170 Q HA -0.106 4.231 4.340 -0.005 0.000 0.205 170 Q C 1.706 177.602 176.000 -0.172 0.000 0.980 170 Q CA 1.788 57.545 55.803 -0.077 0.000 0.862 170 Q CB -0.111 28.596 28.738 -0.051 0.000 0.905 170 Q HN 0.793 nan 8.270 nan 0.000 0.429 171 V N 0.226 120.027 119.914 -0.188 0.000 2.332 171 V HA -0.291 3.826 4.120 -0.005 0.000 0.248 171 V C 1.615 177.426 176.094 -0.472 0.000 1.055 171 V CA 2.355 64.447 62.300 -0.347 0.000 1.038 171 V CB -0.458 31.180 31.823 -0.308 0.000 0.651 171 V HN 0.496 nan 8.190 nan 0.000 0.450 172 H N -0.310 118.672 119.070 -0.147 0.000 2.333 172 H HA -0.020 4.533 4.556 -0.005 0.000 0.302 172 H C 2.475 177.736 175.328 -0.112 0.000 1.075 172 H CA 1.439 57.422 56.048 -0.109 0.000 1.348 172 H CB -0.103 29.644 29.762 -0.025 0.000 1.393 172 H HN 0.292 nan 8.280 nan 0.000 0.509 173 R N 0.763 121.271 120.500 0.014 0.000 2.159 173 R HA -0.140 4.197 4.340 -0.005 0.000 0.237 173 R C 1.891 177.979 176.300 -0.353 0.000 1.131 173 R CA 1.485 57.546 56.100 -0.064 0.000 0.982 173 R CB -0.092 30.122 30.300 -0.143 0.000 0.868 173 R HN 0.554 nan 8.270 nan 0.000 0.453 174 E N 0.546 120.406 120.200 -0.567 0.000 2.046 174 E HA -0.166 4.181 4.350 -0.005 0.000 0.190 174 E C 1.910 178.066 176.600 -0.741 0.000 0.982 174 E CA 0.737 56.567 56.400 -0.951 0.000 0.800 174 E CB -0.106 28.777 29.700 -1.362 0.000 0.756 174 E HN 0.083 nan 8.360 nan 0.000 0.449 175 L N 1.420 122.301 121.223 -0.569 0.000 1.990 175 L HA -0.211 4.126 4.340 -0.005 0.000 0.213 175 L C 2.259 178.987 176.870 -0.236 0.000 1.072 175 L CA 2.245 56.905 54.840 -0.300 0.000 0.755 175 L CB -0.763 41.155 42.059 -0.235 0.000 0.889 175 L HN 0.067 nan 8.230 nan 0.000 0.432 176 A N -0.956 121.727 122.820 -0.227 0.000 1.940 176 A HA -0.244 4.073 4.320 -0.005 0.000 0.219 176 A C 2.414 179.921 177.584 -0.129 0.000 1.176 176 A CA 2.118 54.028 52.037 -0.212 0.000 0.631 176 A CB -1.193 17.766 19.000 -0.070 0.000 0.814 176 A HN 0.708 nan 8.150 nan 0.000 0.446 177 S N -1.296 114.346 115.700 -0.097 0.000 2.507 177 S HA 0.172 4.639 4.470 -0.005 0.000 0.235 177 S C 1.367 175.988 174.600 0.034 0.000 0.988 177 S CA 1.051 59.249 58.200 -0.002 0.000 0.944 177 S CB -0.302 62.927 63.200 0.048 0.000 0.762 177 S HN 0.779 nan 8.310 nan 0.000 0.526 178 G N 0.373 109.183 108.800 0.017 0.000 3.596 178 G HA2 0.450 4.407 3.960 -0.005 0.000 0.274 178 G HA3 0.450 4.407 3.960 -0.005 0.000 0.274 178 G C 0.009 174.883 174.900 -0.044 0.000 1.007 178 G CA -0.517 44.603 45.100 0.033 0.000 0.825 178 G HN 0.407 nan 8.290 nan 0.000 0.508 179 L N 1.091 122.235 121.223 -0.131 0.000 2.397 179 L HA 0.200 4.537 4.340 -0.005 0.000 0.271 179 L C 1.439 178.238 176.870 -0.119 0.000 1.148 179 L CA -0.438 54.279 54.840 -0.205 0.000 0.825 179 L CB 1.641 43.444 42.059 -0.427 0.000 1.117 179 L HN 0.022 nan 8.230 nan 0.000 0.456 180 S N 0.220 115.874 115.700 -0.076 0.000 2.561 180 S HA -0.026 4.441 4.470 -0.005 0.000 0.225 180 S C 0.422 175.013 174.600 -0.014 0.000 0.977 180 S CA -0.148 58.033 58.200 -0.031 0.000 0.926 180 S CB -0.350 62.847 63.200 -0.005 0.000 0.769 180 S HN 0.787 nan 8.310 nan 0.000 0.533 181 C N 0.637 119.917 119.300 -0.033 0.000 2.399 181 C HA 0.732 5.189 4.460 -0.005 0.000 0.348 181 C C -2.918 172.061 174.990 -0.019 0.000 1.183 181 C CA -3.154 55.877 59.018 0.021 0.000 2.023 181 C CB 0.504 28.289 27.740 0.076 0.000 2.361 181 C HN 0.062 nan 8.230 nan 0.000 0.521 182 P HA 0.303 nan 4.420 nan 0.000 0.267 182 P C -0.700 176.446 177.300 -0.256 0.000 1.201 182 P CA 0.173 63.307 63.100 0.058 0.000 0.775 182 P CB 0.362 32.246 31.700 0.307 0.000 0.854 183 V N 1.405 121.099 119.914 -0.366 0.000 2.925 183 V HA 0.750 4.867 4.120 -0.005 0.000 0.311 183 V C 0.342 175.944 176.094 -0.819 0.000 1.104 183 V CA -0.487 61.353 62.300 -0.767 0.000 0.954 183 V CB 2.391 33.806 31.823 -0.680 0.000 1.022 183 V HN 0.720 nan 8.190 nan 0.000 0.427 184 G N 1.688 109.850 108.800 -1.064 0.000 2.495 184 G HA2 0.719 4.676 3.960 -0.005 0.000 0.318 184 G HA3 0.719 4.676 3.960 -0.005 0.000 0.318 184 G C -1.604 172.916 174.900 -0.634 0.000 1.257 184 G CA -0.424 44.163 45.100 -0.856 0.000 0.962 184 G HN 0.391 nan 8.290 nan 0.000 0.483 185 F N 2.269 122.074 119.950 -0.241 0.000 2.402 185 F HA 0.368 4.892 4.527 -0.005 0.000 0.355 185 F C 0.799 176.572 175.800 -0.045 0.000 1.123 185 F CA -0.991 56.930 58.000 -0.130 0.000 1.021 185 F CB 1.872 40.806 39.000 -0.111 0.000 1.160 185 F HN -0.023 nan 8.300 nan 0.000 0.451 186 K N 2.616 123.087 120.400 0.119 0.000 2.382 186 K HA 0.055 4.372 4.320 -0.005 0.000 0.275 186 K C -0.010 176.652 176.600 0.103 0.000 1.009 186 K CA -0.212 56.137 56.287 0.102 0.000 0.970 186 K CB 0.404 32.929 32.500 0.042 0.000 0.934 186 K HN 0.720 nan 8.250 nan 0.000 0.479 187 N N -0.551 118.204 118.700 0.090 0.000 2.326 187 N HA 0.086 4.823 4.740 -0.005 0.000 0.239 187 N C 0.449 175.983 175.510 0.041 0.000 1.301 187 N CA -0.324 52.764 53.050 0.064 0.000 0.909 187 N CB 0.239 38.764 38.487 0.063 0.000 1.156 187 N HN 0.480 nan 8.380 nan 0.000 0.462 188 G N -1.545 107.271 108.800 0.027 0.000 2.539 188 G HA2 0.174 4.130 3.960 -0.005 0.000 0.258 188 G HA3 0.174 4.130 3.960 -0.005 0.000 0.258 188 G C 0.679 175.588 174.900 0.015 0.000 1.202 188 G CA -0.557 44.552 45.100 0.015 0.000 0.851 188 G HN 0.634 nan 8.290 nan 0.000 0.556 189 T N 0.390 114.948 114.554 0.008 0.000 2.792 189 T HA -0.200 4.147 4.350 -0.005 0.000 0.268 189 T C 1.849 176.560 174.700 0.019 0.000 1.059 189 T CA 2.024 64.131 62.100 0.012 0.000 1.136 189 T CB -0.130 68.743 68.868 0.008 0.000 0.846 189 T HN 0.785 nan 8.240 nan 0.000 0.489 190 D N -0.540 119.870 120.400 0.018 0.000 2.366 190 D HA 0.200 4.837 4.640 -0.005 0.000 0.205 190 D C 1.623 177.936 176.300 0.022 0.000 1.022 190 D CA 0.994 55.005 54.000 0.019 0.000 0.868 190 D CB 0.106 40.916 40.800 0.016 0.000 0.953 190 D HN 0.533 nan 8.370 nan 0.000 0.514 191 G N 0.193 109.007 108.800 0.023 0.000 2.421 191 G HA2 -0.201 3.756 3.960 -0.005 0.000 0.188 191 G HA3 -0.201 3.756 3.960 -0.005 0.000 0.188 191 G C 0.336 175.255 174.900 0.033 0.000 1.001 191 G CA -0.007 45.109 45.100 0.028 0.000 0.693 191 G HN 0.286 nan 8.290 nan 0.000 0.479 192 T N 3.101 117.670 114.554 0.026 0.000 2.778 192 T HA 0.224 4.570 4.350 -0.005 0.000 0.282 192 T C 1.798 176.513 174.700 0.026 0.000 0.983 192 T CA 0.260 62.374 62.100 0.023 0.000 1.193 192 T CB 0.707 69.582 68.868 0.013 0.000 0.938 192 T HN 0.164 nan 8.240 nan 0.000 0.523 193 I N 3.007 123.596 120.570 0.031 0.000 2.584 193 I HA 0.004 4.171 4.170 -0.005 0.000 0.255 193 I C 2.024 178.151 176.117 0.017 0.000 1.145 193 I CA 1.044 62.365 61.300 0.036 0.000 1.462 193 I CB -0.719 37.310 38.000 0.049 0.000 1.102 193 I HN 0.516 nan 8.210 nan 0.000 0.433 194 K N 1.265 121.669 120.400 0.006 0.000 2.097 194 K HA -0.114 4.203 4.320 -0.005 0.000 0.206 194 K C 2.061 178.643 176.600 -0.031 0.000 1.049 194 K CA 1.330 57.611 56.287 -0.009 0.000 0.933 194 K CB -0.955 31.542 32.500 -0.006 0.000 0.717 194 K HN 0.367 nan 8.250 nan 0.000 0.442 195 V N -1.412 118.484 119.914 -0.030 0.000 2.407 195 V HA -0.120 3.997 4.120 -0.005 0.000 0.248 195 V C 2.166 178.198 176.094 -0.103 0.000 1.055 195 V CA 1.720 63.986 62.300 -0.056 0.000 1.049 195 V CB -1.038 30.763 31.823 -0.035 0.000 0.662 195 V HN 0.210 nan 8.190 nan 0.000 0.455 196 A N 0.810 123.589 122.820 -0.069 0.000 1.897 196 A HA 0.055 4.372 4.320 -0.005 0.000 0.215 196 A C 2.209 179.707 177.584 -0.145 0.000 1.181 196 A CA 1.768 53.752 52.037 -0.090 0.000 0.620 196 A CB -0.608 18.411 19.000 0.032 0.000 0.821 196 A HN 0.538 nan 8.150 nan 0.000 0.443 197 I N 0.169 120.696 120.570 -0.071 0.000 2.163 197 I HA -0.284 3.883 4.170 -0.005 0.000 0.243 197 I C 1.900 177.948 176.117 -0.115 0.000 1.085 197 I CA 1.659 62.922 61.300 -0.062 0.000 1.347 197 I CB -0.579 37.408 38.000 -0.023 0.000 1.044 197 I HN 0.280 nan 8.210 nan 0.000 0.408 198 D N 1.128 121.453 120.400 -0.124 0.000 2.123 198 D HA -0.163 4.474 4.640 -0.005 0.000 0.196 198 D C 2.264 178.428 176.300 -0.227 0.000 0.992 198 D CA 1.650 55.570 54.000 -0.133 0.000 0.833 198 D CB -0.193 40.544 40.800 -0.105 0.000 0.954 198 D HN 0.367 nan 8.370 nan 0.000 0.455 199 A N 0.680 123.268 122.820 -0.387 0.000 1.940 199 A HA -0.169 4.148 4.320 -0.005 0.000 0.219 199 A C 2.380 179.462 177.584 -0.837 0.000 1.176 199 A CA 1.011 52.596 52.037 -0.754 0.000 0.631 199 A CB -0.692 17.538 19.000 -1.284 0.000 0.814 199 A HN 0.206 nan 8.150 nan 0.000 0.446 200 I N -0.216 120.023 120.570 -0.550 0.000 2.202 200 I HA -0.238 3.929 4.170 -0.005 0.000 0.242 200 I C 2.259 178.313 176.117 -0.105 0.000 1.091 200 I CA 1.154 62.323 61.300 -0.218 0.000 1.368 200 I CB -0.429 37.545 38.000 -0.042 0.000 1.058 200 I HN 0.280 nan 8.210 nan 0.000 0.410 201 N N 1.062 119.702 118.700 -0.100 0.000 2.104 201 N HA -0.163 4.574 4.740 -0.005 0.000 0.190 201 N C 1.888 177.384 175.510 -0.024 0.000 1.024 201 N CA 1.709 54.733 53.050 -0.043 0.000 0.853 201 N CB -0.351 38.110 38.487 -0.043 0.000 1.008 201 N HN 0.378 nan 8.380 nan 0.000 0.424 202 A N 0.967 123.750 122.820 -0.062 0.000 1.877 202 A HA -0.001 4.316 4.320 -0.005 0.000 0.216 202 A C 2.311 179.967 177.584 0.121 0.000 1.186 202 A CA 2.042 54.091 52.037 0.020 0.000 0.620 202 A CB -0.881 18.089 19.000 -0.049 0.000 0.822 202 A HN 0.323 nan 8.150 nan 0.000 0.443 203 A N -0.683 122.141 122.820 0.007 0.000 2.067 203 A HA 0.206 4.523 4.320 -0.005 0.000 0.219 203 A C 2.220 179.870 177.584 0.110 0.000 1.158 203 A CA 1.555 53.630 52.037 0.064 0.000 0.661 203 A CB -1.096 18.002 19.000 0.163 0.000 0.801 203 A HN 0.742 nan 8.150 nan 0.000 0.452 204 G N -0.587 108.267 108.800 0.090 0.000 2.471 204 G HA2 0.283 4.240 3.960 -0.005 0.000 0.219 204 G HA3 0.283 4.240 3.960 -0.005 0.000 0.219 204 G C 0.718 175.672 174.900 0.089 0.000 1.125 204 G CA 0.801 45.950 45.100 0.082 0.000 0.775 204 G HN 0.811 nan 8.290 nan 0.000 0.548 205 A N 0.240 123.131 122.820 0.120 0.000 2.279 205 A HA 0.727 5.044 4.320 -0.005 0.000 0.303 205 A C -2.493 175.154 177.584 0.106 0.000 1.108 205 A CA -1.471 50.601 52.037 0.058 0.000 0.830 205 A CB 1.005 19.974 19.000 -0.051 0.000 1.106 205 A HN 0.085 nan 8.150 nan 0.000 0.493 206 P HA 0.279 nan 4.420 nan 0.000 0.271 206 P C -0.653 176.653 177.300 0.009 0.000 1.218 206 P CA 0.405 63.550 63.100 0.075 0.000 0.780 206 P CB 0.423 32.138 31.700 0.025 0.000 0.901 207 H N -0.398 118.746 119.070 0.122 0.000 2.928 207 H HA 0.446 4.999 4.556 -0.005 0.000 0.371 207 H C -0.942 174.510 175.328 0.208 0.000 1.186 207 H CA -0.603 55.556 56.048 0.186 0.000 1.134 207 H CB 2.154 32.071 29.762 0.258 0.000 1.824 207 H HN 0.416 nan 8.280 nan 0.000 0.554 208 C N 3.979 123.469 119.300 0.317 0.000 2.441 208 C HA 0.741 5.198 4.460 -0.005 0.000 0.318 208 C C -1.197 173.939 174.990 0.244 0.000 1.222 208 C CA -0.400 58.691 59.018 0.122 0.000 1.474 208 C CB -1.302 26.465 27.740 0.046 0.000 2.125 208 C HN 0.717 nan 8.230 nan 0.000 0.479 209 F N 3.328 123.298 119.950 0.033 0.000 2.877 209 F HA 0.700 5.224 4.527 -0.005 0.000 0.319 209 F C -1.990 173.814 175.800 0.007 0.000 1.174 209 F CA -1.439 56.572 58.000 0.018 0.000 0.903 209 F CB 0.621 39.628 39.000 0.011 0.000 1.357 209 F HN 0.368 nan 8.300 nan 0.000 0.472 210 L N 1.860 123.188 121.223 0.175 0.000 2.295 210 L HA 0.750 5.087 4.340 -0.005 0.000 0.285 210 L C -0.045 176.908 176.870 0.138 0.000 1.035 210 L CA -0.550 54.326 54.840 0.060 0.000 0.806 210 L CB 1.376 43.478 42.059 0.072 0.000 1.214 210 L HN 0.813 nan 8.230 nan 0.000 0.426 211 S N 1.364 117.085 115.700 0.035 0.000 2.705 211 S HA 0.698 5.165 4.470 -0.005 0.000 0.280 211 S C -1.116 173.511 174.600 0.044 0.000 1.174 211 S CA -0.466 57.785 58.200 0.084 0.000 0.823 211 S CB 2.163 65.419 63.200 0.094 0.000 1.162 211 S HN 0.213 nan 8.310 nan 0.000 0.487 212 V N 2.740 122.683 119.914 0.049 0.000 2.427 212 V HA 0.505 4.622 4.120 -0.005 0.000 0.286 212 V C 0.726 176.822 176.094 0.002 0.000 1.034 212 V CA -0.543 61.779 62.300 0.036 0.000 0.893 212 V CB 1.157 33.004 31.823 0.041 0.000 0.982 212 V HN 1.046 nan 8.190 nan 0.000 0.452 213 T N 1.486 116.047 114.554 0.011 0.000 2.788 213 T HA 0.285 4.632 4.350 -0.005 0.000 0.280 213 T C 0.992 175.617 174.700 -0.125 0.000 0.984 213 T CA -0.578 61.528 62.100 0.009 0.000 0.972 213 T CB 0.760 69.725 68.868 0.162 0.000 1.039 213 T HN 0.526 nan 8.240 nan 0.000 0.530 214 K N -0.309 119.965 120.400 -0.211 0.000 2.362 214 K HA -0.065 4.252 4.320 -0.005 0.000 0.202 214 K C 0.991 177.123 176.600 -0.780 0.000 1.045 214 K CA 1.506 57.479 56.287 -0.525 0.000 0.936 214 K CB -0.175 31.976 32.500 -0.581 0.000 0.747 214 K HN 0.686 nan 8.250 nan 0.000 0.467 215 W N 0.007 121.132 121.300 -0.292 0.000 3.353 215 W HA 0.218 4.875 4.660 -0.005 0.000 0.304 215 W C 0.972 177.102 176.519 -0.648 0.000 1.273 215 W CA 0.262 57.341 57.345 -0.444 0.000 1.773 215 W CB 0.166 29.328 29.460 -0.496 0.000 1.095 215 W HN 0.116 nan 8.180 nan 0.000 0.676 216 G N 0.811 109.428 108.800 -0.306 0.000 2.176 216 G HA2 -0.297 3.660 3.960 -0.005 0.000 0.252 216 G HA3 -0.297 3.660 3.960 -0.005 0.000 0.252 216 G C -0.297 174.574 174.900 -0.048 0.000 1.024 216 G CA 0.050 45.053 45.100 -0.161 0.000 0.755 216 G HN 0.540 nan 8.290 nan 0.000 0.507 217 H N -0.217 118.909 119.070 0.093 0.000 2.572 217 H HA 0.618 5.171 4.556 -0.005 0.000 0.359 217 H C 0.490 175.849 175.328 0.051 0.000 1.134 217 H CA -0.488 55.603 56.048 0.072 0.000 1.187 217 H CB 1.629 31.435 29.762 0.074 0.000 1.597 217 H HN 0.334 nan 8.280 nan 0.000 0.524 218 S N 1.655 117.450 115.700 0.159 0.000 2.576 218 S HA 0.686 5.153 4.470 -0.005 0.000 0.276 218 S C 0.150 174.792 174.600 0.070 0.000 1.339 218 S CA -0.377 57.875 58.200 0.088 0.000 1.039 218 S CB 1.331 64.569 63.200 0.063 0.000 0.902 218 S HN 0.826 nan 8.310 nan 0.000 0.516 219 A N 1.490 124.328 122.820 0.031 0.000 2.581 219 A HA 0.699 5.016 4.320 -0.005 0.000 0.290 219 A C -1.113 176.443 177.584 -0.046 0.000 1.119 219 A CA -1.027 51.010 52.037 0.001 0.000 0.670 219 A CB 0.633 19.640 19.000 0.011 0.000 1.280 219 A HN 0.792 nan 8.150 nan 0.000 0.425 220 I N 0.656 121.185 120.570 -0.067 0.000 2.396 220 I HA 0.502 4.668 4.170 -0.005 0.000 0.292 220 I C -0.674 175.335 176.117 -0.181 0.000 0.999 220 I CA -0.652 60.580 61.300 -0.114 0.000 1.310 220 I CB 1.611 39.568 38.000 -0.073 0.000 1.404 220 I HN 0.296 nan 8.210 nan 0.000 0.496 221 V N 5.686 125.395 119.914 -0.342 0.000 2.604 221 V HA 0.384 4.501 4.120 -0.005 0.000 0.305 221 V C -0.669 175.176 176.094 -0.416 0.000 1.043 221 V CA -0.754 61.293 62.300 -0.422 0.000 0.888 221 V CB 2.118 33.552 31.823 -0.648 0.000 0.995 221 V HN 0.723 nan 8.190 nan 0.000 0.429 222 N N 1.613 120.182 118.700 -0.217 0.000 2.342 222 N HA 0.671 5.408 4.740 -0.005 0.000 0.293 222 N C -0.270 175.219 175.510 -0.036 0.000 1.026 222 N CA -0.607 52.382 53.050 -0.102 0.000 0.857 222 N CB 2.041 40.499 38.487 -0.048 0.000 1.256 222 N HN 0.824 nan 8.380 nan 0.000 0.484 223 T N -2.004 112.590 114.554 0.067 0.000 2.923 223 T HA 0.394 4.741 4.350 -0.005 0.000 0.281 223 T C 0.629 175.378 174.700 0.083 0.000 0.995 223 T CA -0.605 61.556 62.100 0.101 0.000 0.985 223 T CB 1.315 70.313 68.868 0.217 0.000 1.114 223 T HN 0.204 nan 8.240 nan 0.000 0.548 224 S N -0.273 115.468 115.700 0.068 0.000 2.486 224 S HA 0.508 4.975 4.470 -0.005 0.000 0.220 224 S C 1.041 175.684 174.600 0.071 0.000 1.011 224 S CA 0.285 58.517 58.200 0.053 0.000 0.921 224 S CB -0.587 62.633 63.200 0.034 0.000 0.785 224 S HN 1.549 nan 8.310 nan 0.000 0.517 225 G N 2.083 110.943 108.800 0.100 0.000 2.712 225 G HA2 -0.131 3.826 3.960 -0.005 0.000 0.686 225 G HA3 -0.131 3.826 3.960 -0.005 0.000 0.686 225 G C -1.054 173.889 174.900 0.072 0.000 1.181 225 G CA -0.787 44.378 45.100 0.109 0.000 0.762 225 G HN 0.266 nan 8.290 nan 0.000 0.641 226 N N 0.886 119.628 118.700 0.069 0.000 2.479 226 N HA 0.512 5.249 4.740 -0.005 0.000 0.261 226 N C 1.474 177.029 175.510 0.076 0.000 0.979 226 N CA 0.525 53.607 53.050 0.054 0.000 0.930 226 N CB 1.212 39.712 38.487 0.021 0.000 1.172 226 N HN 1.042 nan 8.380 nan 0.000 0.499 227 G N 1.799 110.650 108.800 0.085 0.000 2.432 227 G HA2 -0.176 3.781 3.960 -0.005 0.000 0.219 227 G HA3 -0.176 3.781 3.960 -0.005 0.000 0.219 227 G C 0.201 175.176 174.900 0.126 0.000 1.135 227 G CA 0.525 45.688 45.100 0.105 0.000 0.767 227 G HN 0.630 nan 8.290 nan 0.000 0.550 228 D N 0.573 121.057 120.400 0.140 0.000 2.631 228 D HA 0.336 4.973 4.640 -0.005 0.000 0.227 228 D C -0.270 176.118 176.300 0.148 0.000 1.146 228 D CA 0.024 54.124 54.000 0.167 0.000 1.009 228 D CB 0.264 41.192 40.800 0.213 0.000 1.057 228 D HN 0.003 nan 8.370 nan 0.000 0.509 229 C N 0.770 120.163 119.300 0.155 0.000 2.802 229 C HA 0.713 5.170 4.460 -0.005 0.000 0.307 229 C C -0.155 174.950 174.990 0.193 0.000 1.222 229 C CA -0.748 58.342 59.018 0.121 0.000 1.580 229 C CB 1.427 29.286 27.740 0.198 0.000 2.119 229 C HN 0.742 nan 8.230 nan 0.000 0.479 230 H N -0.721 118.470 119.070 0.202 0.000 2.990 230 H HA 0.720 5.273 4.556 -0.005 0.000 0.336 230 H C -1.069 174.397 175.328 0.231 0.000 1.306 230 H CA -0.874 55.289 56.048 0.192 0.000 1.118 230 H CB 0.606 30.475 29.762 0.178 0.000 1.856 230 H HN 0.696 nan 8.280 nan 0.000 0.538 231 I N 0.878 121.620 120.570 0.287 0.000 2.886 231 I HA 0.427 4.594 4.170 -0.005 0.000 0.299 231 I C -0.772 175.548 176.117 0.339 0.000 1.044 231 I CA -1.005 60.438 61.300 0.238 0.000 1.310 231 I CB 0.508 38.617 38.000 0.182 0.000 1.441 231 I HN 0.594 nan 8.210 nan 0.000 0.578 232 I N 6.499 127.222 120.570 0.256 0.000 2.468 232 I HA 0.192 4.359 4.170 -0.005 0.000 0.284 232 I C -1.243 174.992 176.117 0.198 0.000 1.038 232 I CA -0.717 60.746 61.300 0.271 0.000 1.083 232 I CB 1.614 39.778 38.000 0.272 0.000 1.223 232 I HN 0.313 nan 8.210 nan 0.000 0.443 233 L N 7.233 128.568 121.223 0.188 0.000 2.315 233 L HA 0.291 4.628 4.340 -0.005 0.000 0.283 233 L C 1.131 178.101 176.870 0.168 0.000 1.089 233 L CA 0.429 55.362 54.840 0.154 0.000 0.833 233 L CB 0.180 42.328 42.059 0.149 0.000 1.170 233 L HN 0.572 nan 8.230 nan 0.000 0.442 234 R N 3.064 123.649 120.500 0.141 0.000 2.565 234 R HA 0.356 4.693 4.340 -0.005 0.000 0.347 234 R C 0.133 176.518 176.300 0.142 0.000 1.010 234 R CA 0.503 56.702 56.100 0.164 0.000 1.126 234 R CB 0.122 30.502 30.300 0.133 0.000 1.331 234 R HN 0.710 nan 8.270 nan 0.000 0.552 235 G N -0.421 108.435 108.800 0.092 0.000 2.746 235 G HA2 -0.036 3.921 3.960 -0.005 0.000 0.685 235 G HA3 -0.036 3.921 3.960 -0.005 0.000 0.685 235 G C -0.184 174.737 174.900 0.035 0.000 1.350 235 G CA -0.407 44.722 45.100 0.050 0.000 0.837 235 G HN 0.583 nan 8.290 nan 0.000 0.564 236 G N -0.937 107.872 108.800 0.015 0.000 3.418 236 G HA2 0.566 4.522 3.960 -0.005 0.000 0.179 236 G HA3 0.566 4.522 3.960 -0.005 0.000 0.179 236 G C 0.882 175.795 174.900 0.022 0.000 1.212 236 G CA 0.628 45.741 45.100 0.021 0.000 0.935 236 G HN 0.782 nan 8.290 nan 0.000 0.716 237 K N 0.002 120.413 120.400 0.019 0.000 2.288 237 K HA 0.126 4.443 4.320 -0.005 0.000 0.201 237 K C 0.165 176.773 176.600 0.014 0.000 1.048 237 K CA 0.751 57.050 56.287 0.019 0.000 0.956 237 K CB 0.270 32.782 32.500 0.019 0.000 0.746 237 K HN 0.290 nan 8.250 nan 0.000 0.461 238 E N 0.144 120.346 120.200 0.002 0.000 2.248 238 E HA 0.237 4.584 4.350 -0.005 0.000 0.267 238 E C -2.765 173.790 176.600 -0.076 0.000 0.877 238 E CA -2.797 53.592 56.400 -0.018 0.000 0.759 238 E CB 1.717 31.424 29.700 0.011 0.000 1.182 238 E HN -0.269 nan 8.360 nan 0.000 0.418 239 P HA -0.017 nan 4.420 nan 0.000 0.264 239 P C -0.736 176.248 177.300 -0.527 0.000 1.173 239 P CA 0.435 63.402 63.100 -0.221 0.000 0.761 239 P CB 0.357 31.903 31.700 -0.256 0.000 0.794 240 N N 0.970 119.374 118.700 -0.493 0.000 2.433 240 N HA 0.025 4.761 4.740 -0.005 0.000 0.270 240 N C 0.185 175.472 175.510 -0.371 0.000 1.354 240 N CA -0.440 52.124 53.050 -0.810 0.000 0.889 240 N CB -0.737 37.520 38.487 -0.384 0.000 1.285 240 N HN 0.391 nan 8.380 nan 0.000 0.503 241 Y N -1.145 119.051 120.300 -0.174 0.000 2.510 241 Y HA 0.373 4.920 4.550 -0.005 0.000 0.273 241 Y C 0.896 176.809 175.900 0.021 0.000 1.119 241 Y CA -0.658 57.423 58.100 -0.031 0.000 1.286 241 Y CB -0.770 37.674 38.460 -0.027 0.000 1.061 241 Y HN 0.117 nan 8.280 nan 0.000 0.542 242 S N 0.996 116.621 115.700 -0.124 0.000 2.580 242 S HA 0.311 4.777 4.470 -0.005 0.000 0.266 242 S C 1.692 176.375 174.600 0.138 0.000 1.354 242 S CA -0.201 58.047 58.200 0.078 0.000 1.008 242 S CB 1.188 64.404 63.200 0.027 0.000 0.898 242 S HN 0.622 nan 8.310 nan 0.000 0.555 243 A N 2.117 125.000 122.820 0.105 0.000 1.986 243 A HA -0.134 4.183 4.320 -0.005 0.000 0.220 243 A C 2.194 179.809 177.584 0.052 0.000 1.171 243 A CA 1.653 53.735 52.037 0.075 0.000 0.640 243 A CB -0.792 18.239 19.000 0.051 0.000 0.811 243 A HN 0.916 nan 8.150 nan 0.000 0.451 244 K N -1.065 119.349 120.400 0.023 0.000 2.002 244 K HA -0.179 4.138 4.320 -0.005 0.000 0.209 244 K C 1.915 178.486 176.600 -0.049 0.000 1.048 244 K CA 1.798 58.053 56.287 -0.053 0.000 0.930 244 K CB -0.511 31.888 32.500 -0.169 0.000 0.714 244 K HN 0.687 nan 8.250 nan 0.000 0.438 245 H N 0.568 119.626 119.070 -0.020 0.000 2.353 245 H HA -0.070 4.483 4.556 -0.006 0.000 0.300 245 H C 2.148 177.487 175.328 0.018 0.000 1.090 245 H CA 1.377 57.419 56.048 -0.010 0.000 1.327 245 H CB -0.122 29.621 29.762 -0.032 0.000 1.383 245 H HN -0.093 nan 8.280 nan 0.000 0.508 246 V N 0.567 120.574 119.914 0.155 0.000 2.515 246 V HA -0.230 3.887 4.120 -0.005 0.000 0.250 246 V C 2.468 178.608 176.094 0.077 0.000 1.058 246 V CA 1.466 63.834 62.300 0.114 0.000 1.064 246 V CB -0.867 31.021 31.823 0.108 0.000 0.675 246 V HN 0.570 nan 8.190 nan 0.000 0.461 247 A N -0.143 122.709 122.820 0.054 0.000 1.897 247 A HA -0.170 4.147 4.320 -0.005 0.000 0.215 247 A C 2.188 179.789 177.584 0.028 0.000 1.181 247 A CA 1.470 53.527 52.037 0.032 0.000 0.620 247 A CB -0.377 18.631 19.000 0.014 0.000 0.821 247 A HN 0.579 nan 8.150 nan 0.000 0.443 248 E N -0.200 120.013 120.200 0.021 0.000 2.058 248 E HA -0.159 4.188 4.350 -0.005 0.000 0.194 248 E C 1.978 178.600 176.600 0.038 0.000 0.997 248 E CA 1.520 57.929 56.400 0.016 0.000 0.801 248 E CB -0.351 29.350 29.700 0.002 0.000 0.746 248 E HN 0.382 nan 8.360 nan 0.000 0.450 249 V N 1.613 121.564 119.914 0.061 0.000 2.427 249 V HA -0.241 3.876 4.120 -0.005 0.000 0.248 249 V C 2.158 178.288 176.094 0.059 0.000 1.051 249 V CA 1.646 63.987 62.300 0.068 0.000 1.048 249 V CB -0.380 31.499 31.823 0.093 0.000 0.666 249 V HN 0.199 nan 8.190 nan 0.000 0.456 250 K N -0.219 120.214 120.400 0.055 0.000 2.057 250 K HA -0.221 4.096 4.320 -0.005 0.000 0.207 250 K C 2.243 178.865 176.600 0.037 0.000 1.049 250 K CA 1.664 57.980 56.287 0.048 0.000 0.931 250 K CB -0.147 32.379 32.500 0.044 0.000 0.714 250 K HN 0.535 nan 8.250 nan 0.000 0.440 251 E N 0.246 120.464 120.200 0.029 0.000 2.051 251 E HA -0.151 4.196 4.350 -0.005 0.000 0.192 251 E C 2.098 178.711 176.600 0.020 0.000 0.991 251 E CA 1.170 57.583 56.400 0.021 0.000 0.799 251 E CB -0.137 29.571 29.700 0.014 0.000 0.748 251 E HN 0.375 nan 8.360 nan 0.000 0.449 252 G N 1.358 110.172 108.800 0.023 0.000 2.469 252 G HA2 -0.269 3.688 3.960 -0.005 0.000 0.219 252 G HA3 -0.269 3.688 3.960 -0.005 0.000 0.219 252 G C 1.576 176.489 174.900 0.022 0.000 1.150 252 G CA 0.901 46.013 45.100 0.021 0.000 0.763 252 G HN 0.217 nan 8.290 nan 0.000 0.561 253 L N 0.014 121.255 121.223 0.031 0.000 2.141 253 L HA -0.061 4.276 4.340 -0.005 0.000 0.209 253 L C 2.671 179.557 176.870 0.027 0.000 1.094 253 L CA 1.086 55.946 54.840 0.033 0.000 0.763 253 L CB -0.457 41.631 42.059 0.048 0.000 0.908 253 L HN 0.275 nan 8.230 nan 0.000 0.437 254 N N -0.494 118.221 118.700 0.025 0.000 2.106 254 N HA -0.161 4.576 4.740 -0.005 0.000 0.188 254 N C 1.768 177.287 175.510 0.015 0.000 1.029 254 N CA 0.743 53.805 53.050 0.020 0.000 0.848 254 N CB 0.102 38.600 38.487 0.018 0.000 1.007 254 N HN 0.179 nan 8.380 nan 0.000 0.423 255 K N 1.237 121.644 120.400 0.012 0.000 2.020 255 K HA -0.095 4.222 4.320 -0.005 0.000 0.212 255 K C 1.737 178.341 176.600 0.007 0.000 1.050 255 K CA 1.118 57.410 56.287 0.008 0.000 0.929 255 K CB -0.653 31.851 32.500 0.006 0.000 0.714 255 K HN 0.175 nan 8.250 nan 0.000 0.443 256 A N 0.502 123.326 122.820 0.007 0.000 2.264 256 A HA 0.160 4.477 4.320 -0.005 0.000 0.207 256 A C 1.287 178.876 177.584 0.007 0.000 1.196 256 A CA 1.108 53.147 52.037 0.004 0.000 0.778 256 A CB -0.829 18.171 19.000 0.000 0.000 0.779 256 A HN 0.471 nan 8.150 nan 0.000 0.483 257 G N -1.425 107.382 108.800 0.011 0.000 2.179 257 G HA2 -0.240 3.717 3.960 -0.005 0.000 0.257 257 G HA3 -0.240 3.717 3.960 -0.005 0.000 0.257 257 G C 0.009 174.921 174.900 0.020 0.000 1.010 257 G CA 0.607 45.716 45.100 0.014 0.000 0.736 257 G HN 0.497 nan 8.290 nan 0.000 0.513 258 L N -0.023 121.215 121.223 0.025 0.000 2.334 258 L HA 0.473 4.810 4.340 -0.005 0.000 0.275 258 L C -1.810 175.084 176.870 0.040 0.000 1.036 258 L CA -2.519 52.342 54.840 0.035 0.000 0.807 258 L CB 1.430 43.512 42.059 0.039 0.000 1.231 258 L HN -0.160 nan 8.230 nan 0.000 0.438 259 P HA -0.031 nan 4.420 nan 0.000 0.261 259 P C -0.780 176.552 177.300 0.053 0.000 1.183 259 P CA -0.061 63.066 63.100 0.045 0.000 0.761 259 P CB 0.476 32.204 31.700 0.047 0.000 0.785 260 A N 4.672 127.519 122.820 0.045 0.000 2.671 260 A HA 0.261 4.578 4.320 -0.005 0.000 0.306 260 A C 0.024 177.641 177.584 0.054 0.000 1.473 260 A CA 0.107 52.174 52.037 0.050 0.000 1.155 260 A CB -0.638 18.386 19.000 0.040 0.000 1.123 260 A HN 0.561 nan 8.150 nan 0.000 0.545 261 Q N 0.413 120.256 119.800 0.072 0.000 2.379 261 Q HA 0.647 4.984 4.340 -0.005 0.000 0.278 261 Q C -0.876 175.185 176.000 0.103 0.000 1.068 261 Q CA -0.928 54.916 55.803 0.068 0.000 0.816 261 Q CB 2.752 31.523 28.738 0.056 0.000 1.387 261 Q HN 0.750 nan 8.270 nan 0.000 0.413 262 V N -1.605 118.362 119.914 0.089 0.000 3.078 262 V HA 0.778 4.895 4.120 -0.005 0.000 0.311 262 V C -1.023 175.127 176.094 0.094 0.000 1.138 262 V CA -1.065 61.316 62.300 0.134 0.000 1.007 262 V CB 2.110 34.013 31.823 0.134 0.000 1.045 262 V HN 0.939 nan 8.190 nan 0.000 0.432 263 M N 3.812 123.513 119.600 0.169 0.000 2.364 263 M HA 0.698 5.175 4.480 -0.005 0.000 0.334 263 M C -1.652 174.741 176.300 0.155 0.000 1.107 263 M CA -0.552 54.813 55.300 0.108 0.000 0.988 263 M CB 1.513 34.226 32.600 0.189 0.000 1.673 263 M HN 0.754 nan 8.290 nan 0.000 0.441 264 I N 3.368 124.020 120.570 0.135 0.000 2.412 264 I HA 0.307 4.474 4.170 -0.005 0.000 0.296 264 I C -0.781 175.440 176.117 0.173 0.000 0.987 264 I CA -0.728 60.701 61.300 0.215 0.000 1.180 264 I CB 1.707 39.894 38.000 0.312 0.000 1.340 264 I HN 0.650 nan 8.210 nan 0.000 0.455 265 D N 5.398 125.929 120.400 0.219 0.000 2.280 265 D HA 0.229 4.866 4.640 -0.005 0.000 0.236 265 D C 0.360 176.856 176.300 0.327 0.000 1.082 265 D CA -0.332 53.769 54.000 0.169 0.000 0.834 265 D CB 1.008 41.941 40.800 0.222 0.000 1.100 265 D HN 0.201 nan 8.370 nan 0.000 0.486 266 F N 1.347 121.292 119.950 -0.007 0.000 2.661 266 F HA 0.080 4.605 4.527 -0.004 0.000 0.298 266 F C 1.697 177.462 175.800 -0.058 0.000 1.137 266 F CA -0.161 57.800 58.000 -0.065 0.000 1.454 266 F CB -0.829 38.107 39.000 -0.107 0.000 1.103 266 F HN 0.211 nan 8.300 nan 0.000 0.577 267 S N -2.010 113.753 115.700 0.105 0.000 2.590 267 S HA 0.439 4.906 4.470 -0.005 0.000 0.282 267 S C 0.212 174.797 174.600 -0.024 0.000 1.136 267 S CA 0.169 58.314 58.200 -0.090 0.000 1.030 267 S CB 0.298 63.270 63.200 -0.379 0.000 1.195 267 S HN 0.471 nan 8.310 nan 0.000 0.506 268 H N -0.311 118.809 119.070 0.084 0.000 1.452 268 H HA -0.294 4.259 4.556 -0.004 0.000 0.090 268 H C 1.321 176.696 175.328 0.077 0.000 0.740 268 H CA 1.534 57.627 56.048 0.075 0.000 1.901 268 H CB -1.586 28.219 29.762 0.072 0.000 2.257 268 H HN 0.650 nan 8.280 nan 0.000 0.961 269 A N 0.222 123.180 122.820 0.230 0.000 2.169 269 A HA 0.010 4.327 4.320 -0.005 0.000 0.212 269 A C 1.922 179.585 177.584 0.131 0.000 1.153 269 A CA 1.090 53.210 52.037 0.138 0.000 0.756 269 A CB -0.098 18.962 19.000 0.102 0.000 0.813 269 A HN 0.512 nan 8.150 nan 0.000 0.471 270 N N 0.631 119.436 118.700 0.174 0.000 2.300 270 N HA -0.081 4.656 4.740 -0.005 0.000 0.179 270 N C 1.415 177.040 175.510 0.191 0.000 1.016 270 N CA 1.510 54.697 53.050 0.229 0.000 0.876 270 N CB -0.095 38.558 38.487 0.277 0.000 0.979 270 N HN 0.510 nan 8.380 nan 0.000 0.432 271 S N -0.659 115.108 115.700 0.111 0.000 2.618 271 S HA 0.186 4.653 4.470 -0.005 0.000 0.242 271 S C 0.339 174.969 174.600 0.051 0.000 0.972 271 S CA -0.417 57.815 58.200 0.053 0.000 1.004 271 S CB -0.124 63.090 63.200 0.023 0.000 0.778 271 S HN 0.053 nan 8.310 nan 0.000 0.459 272 S N 2.446 118.189 115.700 0.072 0.000 3.405 272 S HA -0.207 4.260 4.470 -0.005 0.000 0.378 272 S C 0.801 175.432 174.600 0.051 0.000 1.012 272 S CA 0.924 59.157 58.200 0.056 0.000 1.144 272 S CB -1.302 61.921 63.200 0.039 0.000 0.903 272 S HN 0.678 nan 8.310 nan 0.000 0.470 273 K N -1.659 118.780 120.400 0.065 0.000 3.495 273 K HA -0.249 4.068 4.320 -0.005 0.000 0.315 273 K C 0.390 177.034 176.600 0.074 0.000 1.301 273 K CA 2.154 58.484 56.287 0.071 0.000 0.985 273 K CB -1.319 31.227 32.500 0.076 0.000 1.244 273 K HN 1.010 nan 8.250 nan 0.000 0.433 274 Q N 0.554 120.379 119.800 0.042 0.000 2.340 274 Q HA 0.252 4.589 4.340 -0.005 0.000 0.259 274 Q C 1.193 177.174 176.000 -0.032 0.000 0.964 274 Q CA -0.299 55.515 55.803 0.018 0.000 0.900 274 Q CB 0.326 29.025 28.738 -0.065 0.000 1.228 274 Q HN 0.165 nan 8.270 nan 0.000 0.449 275 F N 3.788 123.727 119.950 -0.018 0.000 2.085 275 F HA -0.344 4.180 4.527 -0.005 0.000 0.299 275 F C 1.759 177.544 175.800 -0.024 0.000 1.096 275 F CA 1.687 59.671 58.000 -0.027 0.000 1.227 275 F CB -0.585 38.402 39.000 -0.022 0.000 0.983 275 F HN 0.430 nan 8.300 nan 0.000 0.482 276 K N 1.181 121.159 120.400 -0.704 0.000 2.281 276 K HA -0.167 4.150 4.320 -0.005 0.000 0.203 276 K C 1.489 177.964 176.600 -0.209 0.000 1.046 276 K CA 1.360 57.396 56.287 -0.419 0.000 0.938 276 K CB -0.842 31.304 32.500 -0.590 0.000 0.737 276 K HN 0.394 nan 8.250 nan 0.000 0.458 277 K N 1.352 121.640 120.400 -0.186 0.000 2.360 277 K HA -0.075 4.242 4.320 -0.005 0.000 0.201 277 K C 2.070 178.588 176.600 -0.137 0.000 1.046 277 K CA 0.862 57.069 56.287 -0.134 0.000 0.945 277 K CB -0.032 32.412 32.500 -0.092 0.000 0.750 277 K HN 0.442 nan 8.250 nan 0.000 0.464 278 Q N -0.213 119.542 119.800 -0.074 0.000 2.234 278 Q HA -0.104 4.233 4.340 -0.005 0.000 0.206 278 Q C 1.876 177.811 176.000 -0.109 0.000 0.980 278 Q CA 1.078 56.864 55.803 -0.028 0.000 0.869 278 Q CB -0.055 28.746 28.738 0.106 0.000 0.912 278 Q HN 0.237 nan 8.270 nan 0.000 0.436 279 M N 0.407 119.943 119.600 -0.106 0.000 2.200 279 M HA -0.099 4.378 4.480 -0.005 0.000 0.265 279 M C 1.289 177.462 176.300 -0.211 0.000 1.066 279 M CA 1.178 56.403 55.300 -0.124 0.000 1.127 279 M CB -0.686 31.863 32.600 -0.085 0.000 1.379 279 M HN 0.115 nan 8.290 nan 0.000 0.420 280 D N 0.434 120.700 120.400 -0.224 0.000 2.117 280 D HA -0.080 4.557 4.640 -0.005 0.000 0.198 280 D C 2.288 178.340 176.300 -0.414 0.000 0.982 280 D CA 1.088 54.943 54.000 -0.241 0.000 0.828 280 D CB -0.198 40.497 40.800 -0.175 0.000 0.967 280 D HN 0.178 nan 8.370 nan 0.000 0.464 281 V N 1.015 120.559 119.914 -0.618 0.000 2.343 281 V HA -0.249 3.868 4.120 -0.005 0.000 0.247 281 V C 2.789 178.222 176.094 -1.101 0.000 1.051 281 V CA 1.279 62.935 62.300 -1.073 0.000 1.036 281 V CB -0.667 30.510 31.823 -1.077 0.000 0.654 281 V HN 0.330 nan 8.190 nan 0.000 0.451 282 C N 0.487 119.154 119.300 -1.054 0.000 2.398 282 C HA -0.200 4.257 4.460 -0.005 0.000 0.276 282 C C 3.132 177.884 174.990 -0.397 0.000 1.222 282 C CA 1.111 59.655 59.018 -0.790 0.000 1.746 282 C CB -1.269 26.311 27.740 -0.266 0.000 2.039 282 C HN 0.601 nan 8.230 nan 0.000 0.470 283 A N -0.194 122.448 122.820 -0.297 0.000 1.873 283 A HA -0.267 4.050 4.320 -0.005 0.000 0.218 283 A C 2.130 179.612 177.584 -0.169 0.000 1.193 283 A CA 2.351 54.279 52.037 -0.182 0.000 0.629 283 A CB -1.101 17.811 19.000 -0.147 0.000 0.826 283 A HN 0.749 nan 8.150 nan 0.000 0.447 284 D N -0.368 119.900 120.400 -0.220 0.000 2.104 284 D HA -0.119 4.518 4.640 -0.005 0.000 0.194 284 D C 1.999 178.239 176.300 -0.100 0.000 0.994 284 D CA 1.783 55.709 54.000 -0.123 0.000 0.830 284 D CB -0.036 40.708 40.800 -0.093 0.000 0.959 284 D HN 0.202 nan 8.370 nan 0.000 0.452 285 V N 0.383 120.177 119.914 -0.200 0.000 2.453 285 V HA -0.215 3.902 4.120 -0.005 0.000 0.247 285 V C 2.901 178.979 176.094 -0.026 0.000 1.048 285 V CA 1.080 63.329 62.300 -0.084 0.000 1.049 285 V CB -0.434 31.320 31.823 -0.115 0.000 0.672 285 V HN 0.354 nan 8.190 nan 0.000 0.457 286 C N -0.401 118.868 119.300 -0.052 0.000 2.413 286 C HA -0.229 4.228 4.460 -0.005 0.000 0.276 286 C C 2.859 177.841 174.990 -0.015 0.000 1.248 286 C CA 1.678 60.685 59.018 -0.018 0.000 1.742 286 C CB -0.963 26.758 27.740 -0.032 0.000 2.017 286 C HN 0.681 nan 8.230 nan 0.000 0.481 287 Q N 0.407 120.191 119.800 -0.027 0.000 2.077 287 Q HA -0.282 4.055 4.340 -0.005 0.000 0.206 287 Q C 2.242 178.244 176.000 0.002 0.000 0.989 287 Q CA 1.936 57.731 55.803 -0.013 0.000 0.853 287 Q CB -0.197 28.531 28.738 -0.017 0.000 0.907 287 Q HN 0.711 nan 8.270 nan 0.000 0.418 288 Q N -0.037 119.770 119.800 0.011 0.000 2.050 288 Q HA -0.144 4.193 4.340 -0.005 0.000 0.202 288 Q C 2.250 178.263 176.000 0.023 0.000 0.980 288 Q CA 1.578 57.396 55.803 0.025 0.000 0.840 288 Q CB -0.113 28.650 28.738 0.043 0.000 0.898 288 Q HN 0.492 nan 8.270 nan 0.000 0.424 289 I N 0.829 121.413 120.570 0.023 0.000 2.179 289 I HA -0.283 3.884 4.170 -0.005 0.000 0.242 289 I C 2.507 178.632 176.117 0.013 0.000 1.088 289 I CA 1.041 62.354 61.300 0.021 0.000 1.357 289 I CB -0.487 37.528 38.000 0.024 0.000 1.051 289 I HN 0.156 nan 8.210 nan 0.000 0.409 290 A N 0.998 123.823 122.820 0.008 0.000 1.902 290 A HA -0.147 4.170 4.320 -0.005 0.000 0.217 290 A C 2.374 179.961 177.584 0.005 0.000 1.181 290 A CA 1.865 53.905 52.037 0.004 0.000 0.623 290 A CB -1.514 17.486 19.000 -0.001 0.000 0.818 290 A HN 0.481 nan 8.150 nan 0.000 0.443 291 G N -1.877 106.927 108.800 0.007 0.000 2.653 291 G HA2 0.267 4.224 3.960 -0.005 0.000 0.212 291 G HA3 0.267 4.224 3.960 -0.005 0.000 0.212 291 G C 1.157 176.063 174.900 0.010 0.000 1.138 291 G CA 0.876 45.980 45.100 0.008 0.000 0.782 291 G HN 1.771 nan 8.290 nan 0.000 0.535 292 G N -0.637 108.169 108.800 0.011 0.000 2.168 292 G HA2 -0.203 3.754 3.960 -0.005 0.000 0.197 292 G HA3 -0.203 3.754 3.960 -0.005 0.000 0.197 292 G C 0.110 175.018 174.900 0.015 0.000 0.997 292 G CA 0.205 45.312 45.100 0.011 0.000 0.658 292 G HN 0.516 nan 8.290 nan 0.000 0.513 293 E N 1.410 121.621 120.200 0.019 0.000 1.939 293 E HA 0.378 4.724 4.350 -0.005 0.000 0.259 293 E C 1.567 178.180 176.600 0.022 0.000 1.259 293 E CA 0.023 56.438 56.400 0.025 0.000 0.971 293 E CB 0.099 29.820 29.700 0.034 0.000 1.055 293 E HN 0.395 nan 8.360 nan 0.000 0.420 294 K N 2.654 123.065 120.400 0.018 0.000 2.281 294 K HA -0.178 4.139 4.320 -0.005 0.000 0.203 294 K C 1.342 177.951 176.600 0.015 0.000 1.046 294 K CA 1.163 57.458 56.287 0.014 0.000 0.938 294 K CB 0.064 32.572 32.500 0.012 0.000 0.737 294 K HN 0.519 nan 8.250 nan 0.000 0.458 295 A N 0.727 123.562 122.820 0.024 0.000 2.072 295 A HA 0.064 4.381 4.320 -0.005 0.000 0.216 295 A C 0.975 178.577 177.584 0.030 0.000 1.156 295 A CA 0.187 52.241 52.037 0.029 0.000 0.701 295 A CB -0.007 19.017 19.000 0.040 0.000 0.816 295 A HN 0.141 nan 8.150 nan 0.000 0.458 296 I N 0.810 121.401 120.570 0.034 0.000 2.389 296 I HA 0.034 4.201 4.170 -0.005 0.000 0.295 296 I C 0.895 177.015 176.117 0.005 0.000 1.117 296 I CA -0.029 61.294 61.300 0.038 0.000 1.317 296 I CB 0.745 38.781 38.000 0.060 0.000 1.431 296 I HN 0.175 nan 8.210 nan 0.000 0.521 297 I N 4.717 125.273 120.570 -0.024 0.000 3.226 297 I HA 0.207 4.374 4.170 -0.005 0.000 0.277 297 I C 1.064 177.114 176.117 -0.111 0.000 1.243 297 I CA 0.538 61.797 61.300 -0.069 0.000 1.459 297 I CB 0.216 38.160 38.000 -0.093 0.000 1.093 297 I HN 0.646 nan 8.210 nan 0.000 0.453 298 G N -0.904 107.831 108.800 -0.107 0.000 2.523 298 G HA2 0.553 4.510 3.960 -0.005 0.000 0.291 298 G HA3 0.553 4.510 3.960 -0.005 0.000 0.291 298 G C -1.656 173.170 174.900 -0.124 0.000 1.450 298 G CA 0.081 45.088 45.100 -0.155 0.000 0.790 298 G HN 0.180 nan 8.290 nan 0.000 0.496 299 V N -2.608 117.180 119.914 -0.210 0.000 3.206 299 V HA 0.942 5.059 4.120 -0.005 0.000 0.305 299 V C -0.612 175.247 176.094 -0.391 0.000 1.257 299 V CA -1.111 61.009 62.300 -0.300 0.000 1.057 299 V CB 1.967 33.473 31.823 -0.529 0.000 1.075 299 V HN 1.269 nan 8.190 nan 0.000 0.443 300 M N 1.934 121.254 119.600 -0.467 0.000 2.386 300 M HA 0.868 5.345 4.480 -0.005 0.000 0.293 300 M C -2.243 173.790 176.300 -0.445 0.000 1.120 300 M CA -0.418 54.675 55.300 -0.346 0.000 0.909 300 M CB 2.186 34.716 32.600 -0.116 0.000 1.661 300 M HN 0.741 nan 8.290 nan 0.000 0.452 301 V N 2.833 122.539 119.914 -0.347 0.000 3.012 301 V HA 0.469 4.586 4.120 -0.005 0.000 0.307 301 V C -1.234 174.739 176.094 -0.201 0.000 1.166 301 V CA -0.825 61.311 62.300 -0.275 0.000 0.974 301 V CB 2.469 34.125 31.823 -0.278 0.000 1.040 301 V HN 0.848 nan 8.190 nan 0.000 0.428 302 E N 2.380 122.485 120.200 -0.158 0.000 2.102 302 E HA 0.597 4.944 4.350 -0.005 0.000 0.263 302 E C -0.795 175.738 176.600 -0.111 0.000 0.894 302 E CA -0.283 56.009 56.400 -0.179 0.000 0.746 302 E CB 1.783 31.367 29.700 -0.193 0.000 1.129 302 E HN 0.770 nan 8.360 nan 0.000 0.416 303 S N 2.461 118.091 115.700 -0.116 0.000 2.599 303 S HA 0.617 5.084 4.470 -0.005 0.000 0.287 303 S C -0.729 173.866 174.600 -0.008 0.000 1.105 303 S CA -0.892 57.317 58.200 0.015 0.000 0.899 303 S CB 2.434 65.709 63.200 0.124 0.000 1.100 303 S HN 0.512 nan 8.310 nan 0.000 0.482 304 H N -0.180 118.961 119.070 0.118 0.000 3.038 304 H HA 0.560 5.113 4.556 -0.006 0.000 0.289 304 H C 0.615 176.184 175.328 0.402 0.000 1.510 304 H CA -1.004 55.115 56.048 0.118 0.000 1.227 304 H CB 0.894 30.619 29.762 -0.063 0.000 1.880 304 H HN 0.590 nan 8.280 nan 0.000 0.594 305 L N 0.027 121.566 121.223 0.527 0.000 2.023 305 L HA 0.046 4.383 4.340 -0.005 0.000 0.205 305 L C 0.430 177.412 176.870 0.187 0.000 1.073 305 L CA 0.963 55.994 54.840 0.319 0.000 0.745 305 L CB -0.073 42.054 42.059 0.112 0.000 0.900 305 L HN 0.069 nan 8.230 nan 0.000 0.435 306 V N 0.153 120.084 119.914 0.028 0.000 2.532 306 V HA 0.157 4.274 4.120 -0.005 0.000 0.295 306 V C 0.009 176.076 176.094 -0.044 0.000 1.041 306 V CA -0.907 61.392 62.300 -0.001 0.000 0.926 306 V CB 1.568 33.360 31.823 -0.052 0.000 0.992 306 V HN 0.316 nan 8.190 nan 0.000 0.457 307 E N 2.781 122.944 120.200 -0.062 0.000 2.312 307 E HA 0.697 5.044 4.350 -0.005 0.000 0.259 307 E C 0.528 176.881 176.600 -0.413 0.000 1.122 307 E CA 0.108 56.371 56.400 -0.228 0.000 0.922 307 E CB 1.152 30.780 29.700 -0.120 0.000 1.109 307 E HN 1.164 nan 8.360 nan 0.000 0.442 308 G N 1.071 109.291 108.800 -0.967 0.000 2.499 308 G HA2 -0.148 3.809 3.960 -0.005 0.000 0.232 308 G HA3 -0.148 3.809 3.960 -0.005 0.000 0.232 308 G C -0.775 173.881 174.900 -0.407 0.000 1.251 308 G CA -0.049 44.566 45.100 -0.808 0.000 0.917 308 G HN 1.327 nan 8.290 nan 0.000 0.580 309 N N -0.592 117.983 118.700 -0.208 0.000 3.227 309 N HA 0.560 5.297 4.740 -0.005 0.000 0.241 309 N C -0.909 174.545 175.510 -0.094 0.000 1.480 309 N CA 0.078 53.049 53.050 -0.132 0.000 0.886 309 N CB 0.839 39.270 38.487 -0.093 0.000 1.406 309 N HN 1.527 nan 8.380 nan 0.000 0.514 310 Q N -1.316 118.425 119.800 -0.098 0.000 2.456 310 Q HA 0.680 5.017 4.340 -0.005 0.000 0.284 310 Q C -1.386 174.554 176.000 -0.100 0.000 1.061 310 Q CA -0.984 54.766 55.803 -0.090 0.000 0.799 310 Q CB 1.858 30.535 28.738 -0.102 0.000 1.445 310 Q HN 0.507 nan 8.270 nan 0.000 0.411 311 S N 0.943 116.594 115.700 -0.081 0.000 2.554 311 S HA 0.451 4.918 4.470 -0.005 0.000 0.278 311 S C -0.112 174.421 174.600 -0.113 0.000 1.242 311 S CA -0.739 57.415 58.200 -0.078 0.000 1.051 311 S CB 0.564 63.737 63.200 -0.044 0.000 0.986 311 S HN 0.540 nan 8.310 nan 0.000 0.502 319 A N 3.594 126.408 122.820 -0.011 0.000 2.395 319 A HA 0.303 4.620 4.320 -0.005 0.000 0.286 319 A C 0.901 178.508 177.584 0.038 0.000 1.193 319 A CA 0.176 52.225 52.037 0.020 0.000 0.852 319 A CB -0.328 18.669 19.000 -0.004 0.000 1.118 319 A HN 0.886 nan 8.150 nan 0.000 0.524 320 Y N 3.273 123.551 120.300 -0.037 0.000 2.244 320 Y HA -0.422 4.124 4.550 -0.006 0.000 0.217 320 Y C 1.891 177.729 175.900 -0.105 0.000 1.315 320 Y CA 2.804 60.873 58.100 -0.052 0.000 0.957 320 Y CB -0.696 37.731 38.460 -0.055 0.000 0.746 320 Y HN 0.581 nan 8.280 nan 0.000 0.545 321 G N -0.266 108.244 108.800 -0.484 0.000 3.575 321 G HA2 0.140 4.097 3.960 -0.005 0.000 0.273 321 G HA3 0.140 4.097 3.960 -0.005 0.000 0.273 321 G C 0.027 174.514 174.900 -0.688 0.000 1.053 321 G CA -0.271 44.383 45.100 -0.742 0.000 0.803 321 G HN 0.280 nan 8.290 nan 0.000 0.528 322 K N 0.721 120.906 120.400 -0.357 0.000 2.144 322 K HA 0.438 4.755 4.320 -0.005 0.000 0.270 322 K C 0.261 176.779 176.600 -0.136 0.000 1.005 322 K CA -0.335 55.809 56.287 -0.239 0.000 0.932 322 K CB 0.960 33.375 32.500 -0.142 0.000 1.021 322 K HN 0.061 nan 8.250 nan 0.000 0.462 323 S N 2.004 117.697 115.700 -0.012 0.000 2.562 323 S HA 0.081 4.548 4.470 -0.005 0.000 0.281 323 S C 1.057 175.593 174.600 -0.106 0.000 1.333 323 S CA -0.471 57.770 58.200 0.068 0.000 1.052 323 S CB 0.135 63.364 63.200 0.049 0.000 0.884 323 S HN 0.561 nan 8.310 nan 0.000 0.506 324 I N 1.888 122.328 120.570 -0.218 0.000 3.956 324 I HA 0.238 4.405 4.170 -0.005 0.000 0.333 324 I C 0.983 177.029 176.117 -0.118 0.000 1.302 324 I CA -0.192 60.928 61.300 -0.301 0.000 1.122 324 I CB -0.236 37.389 38.000 -0.625 0.000 1.013 324 I HN 0.618 nan 8.210 nan 0.000 0.405 325 T N -2.453 112.099 114.554 -0.002 0.000 2.312 325 T HA 0.311 4.658 4.350 -0.005 0.000 0.175 325 T C 0.017 174.741 174.700 0.041 0.000 0.727 325 T CA -0.187 61.957 62.100 0.073 0.000 1.333 325 T CB -0.364 68.606 68.868 0.170 0.000 2.928 325 T HN -0.005 nan 8.240 nan 0.000 0.403 326 D N 2.005 122.435 120.400 0.050 0.000 2.341 326 D HA 0.593 5.230 4.640 -0.005 0.000 0.245 326 D C -0.037 176.250 176.300 -0.022 0.000 1.106 326 D CA 0.043 54.061 54.000 0.029 0.000 0.905 326 D CB 0.989 41.813 40.800 0.042 0.000 1.202 326 D HN 0.798 nan 8.370 nan 0.000 0.426 327 A N 1.650 124.457 122.820 -0.021 0.000 2.488 327 A HA 0.341 4.658 4.320 -0.005 0.000 0.249 327 A C -0.079 177.429 177.584 -0.127 0.000 1.083 327 A CA -0.219 51.753 52.037 -0.109 0.000 0.768 327 A CB -0.045 18.963 19.000 0.013 0.000 1.017 327 A HN 0.643 nan 8.150 nan 0.000 0.496 328 C N 1.961 121.098 119.300 -0.271 0.000 2.719 328 C HA 0.675 5.132 4.460 -0.005 0.000 0.327 328 C C 0.567 175.429 174.990 -0.214 0.000 1.238 328 C CA -0.712 58.212 59.018 -0.157 0.000 1.727 328 C CB 0.946 28.631 27.740 -0.091 0.000 2.256 328 C HN 0.855 nan 8.230 nan 0.000 0.489 329 I N 1.041 121.640 120.570 0.049 0.000 2.720 329 I HA 0.639 4.806 4.170 -0.005 0.000 0.287 329 I C 0.603 176.765 176.117 0.076 0.000 1.090 329 I CA 0.204 61.594 61.300 0.151 0.000 1.384 329 I CB 0.121 38.217 38.000 0.159 0.000 1.420 329 I HN 0.713 nan 8.210 nan 0.000 0.575 330 G N 2.608 111.467 108.800 0.099 0.000 2.537 330 G HA2 0.092 4.049 3.960 -0.005 0.000 0.297 330 G HA3 0.092 4.049 3.960 -0.005 0.000 0.297 330 G C 0.170 175.178 174.900 0.180 0.000 1.310 330 G CA -0.729 44.459 45.100 0.148 0.000 1.027 330 G HN 1.020 nan 8.290 nan 0.000 0.505 331 W N -0.370 120.971 121.300 0.069 0.000 2.338 331 W HA -0.147 4.511 4.660 -0.004 0.000 0.304 331 W C 2.114 178.644 176.519 0.018 0.000 1.212 331 W CA 1.927 59.290 57.345 0.031 0.000 1.264 331 W CB 0.110 29.567 29.460 -0.004 0.000 1.142 331 W HN 0.863 nan 8.180 nan 0.000 0.512 332 E N 0.329 120.564 120.200 0.059 0.000 2.038 332 E HA -0.261 4.086 4.350 -0.005 0.000 0.195 332 E C 1.691 178.206 176.600 -0.142 0.000 1.000 332 E CA 2.062 58.446 56.400 -0.027 0.000 0.803 332 E CB -0.420 29.308 29.700 0.047 0.000 0.750 332 E HN 0.238 nan 8.360 nan 0.000 0.448 333 D N -0.368 119.977 120.400 -0.092 0.000 2.178 333 D HA -0.123 4.514 4.640 -0.005 0.000 0.201 333 D C 1.902 178.090 176.300 -0.187 0.000 0.980 333 D CA 1.491 55.435 54.000 -0.094 0.000 0.842 333 D CB -0.150 40.639 40.800 -0.018 0.000 0.948 333 D HN 0.266 nan 8.370 nan 0.000 0.472 334 T N 1.195 115.554 114.554 -0.325 0.000 2.674 334 T HA -0.178 4.169 4.350 -0.005 0.000 0.265 334 T C 1.640 176.001 174.700 -0.565 0.000 1.039 334 T CA 1.312 63.129 62.100 -0.472 0.000 1.150 334 T CB -0.327 68.116 68.868 -0.708 0.000 0.864 334 T HN 0.226 nan 8.240 nan 0.000 0.427 335 D N 1.449 121.388 120.400 -0.768 0.000 2.104 335 D HA -0.146 4.491 4.640 -0.005 0.000 0.194 335 D C 2.376 178.529 176.300 -0.245 0.000 0.994 335 D CA 1.467 55.171 54.000 -0.493 0.000 0.830 335 D CB -0.159 40.410 40.800 -0.385 0.000 0.959 335 D HN 0.355 nan 8.370 nan 0.000 0.452 336 A N 1.287 123.986 122.820 -0.203 0.000 1.908 336 A HA -0.167 4.150 4.320 -0.005 0.000 0.218 336 A C 2.517 180.043 177.584 -0.097 0.000 1.181 336 A CA 1.577 53.545 52.037 -0.115 0.000 0.627 336 A CB -0.983 17.963 19.000 -0.089 0.000 0.818 336 A HN 0.449 nan 8.150 nan 0.000 0.445 337 L N -0.745 120.410 121.223 -0.113 0.000 2.056 337 L HA -0.071 4.266 4.340 -0.005 0.000 0.207 337 L C 2.252 179.088 176.870 -0.057 0.000 1.078 337 L CA 1.353 56.157 54.840 -0.060 0.000 0.749 337 L CB -0.219 41.815 42.059 -0.041 0.000 0.901 337 L HN 0.386 nan 8.230 nan 0.000 0.433 338 L N -0.500 120.658 121.223 -0.108 0.000 2.191 338 L HA -0.159 4.178 4.340 -0.005 0.000 0.212 338 L C 2.749 179.583 176.870 -0.060 0.000 1.103 338 L CA 1.126 55.911 54.840 -0.092 0.000 0.769 338 L CB -0.432 41.550 42.059 -0.128 0.000 0.908 338 L HN 0.230 nan 8.230 nan 0.000 0.438 339 R N -0.775 119.688 120.500 -0.061 0.000 2.066 339 R HA -0.072 4.265 4.340 -0.005 0.000 0.224 339 R C 2.319 178.601 176.300 -0.030 0.000 1.122 339 R CA 0.791 56.867 56.100 -0.041 0.000 0.974 339 R CB -0.231 30.044 30.300 -0.042 0.000 0.871 339 R HN 0.375 nan 8.270 nan 0.000 0.435 340 Q N 0.637 120.419 119.800 -0.030 0.000 2.133 340 Q HA -0.220 4.117 4.340 -0.005 0.000 0.208 340 Q C 2.197 178.192 176.000 -0.007 0.000 0.991 340 Q CA 1.536 57.327 55.803 -0.020 0.000 0.867 340 Q CB -0.181 28.543 28.738 -0.023 0.000 0.911 340 Q HN 0.371 nan 8.270 nan 0.000 0.417 341 L N -0.393 120.831 121.223 0.002 0.000 2.027 341 L HA -0.152 4.185 4.340 -0.005 0.000 0.206 341 L C 2.533 179.401 176.870 -0.004 0.000 1.074 341 L CA 0.932 55.780 54.840 0.013 0.000 0.745 341 L CB -0.591 41.477 42.059 0.015 0.000 0.898 341 L HN 0.183 nan 8.230 nan 0.000 0.433 342 A N 0.318 123.129 122.820 -0.015 0.000 1.902 342 A HA -0.207 4.109 4.320 -0.005 0.000 0.217 342 A C 2.047 179.625 177.584 -0.010 0.000 1.181 342 A CA 1.876 53.904 52.037 -0.015 0.000 0.623 342 A CB -0.574 18.415 19.000 -0.018 0.000 0.818 342 A HN 0.433 nan 8.150 nan 0.000 0.443 343 N N 0.649 119.343 118.700 -0.011 0.000 2.120 343 N HA -0.119 4.618 4.740 -0.005 0.000 0.188 343 N C 1.892 177.398 175.510 -0.006 0.000 1.024 343 N CA 1.657 54.701 53.050 -0.009 0.000 0.852 343 N CB -0.693 37.787 38.487 -0.011 0.000 1.003 343 N HN 0.470 nan 8.380 nan 0.000 0.424 344 A N 0.920 123.737 122.820 -0.005 0.000 1.908 344 A HA -0.100 4.217 4.320 -0.005 0.000 0.218 344 A C 2.530 180.114 177.584 0.001 0.000 1.181 344 A CA 1.471 53.507 52.037 -0.001 0.000 0.627 344 A CB -0.868 18.134 19.000 0.003 0.000 0.818 344 A HN 0.107 nan 8.150 nan 0.000 0.445 345 V N 0.058 119.972 119.914 -0.000 0.000 2.287 345 V HA -0.318 3.799 4.120 -0.005 0.000 0.248 345 V C 2.473 178.566 176.094 -0.002 0.000 1.053 345 V CA 2.473 64.772 62.300 -0.002 0.000 1.027 345 V CB -0.746 31.073 31.823 -0.006 0.000 0.646 345 V HN 0.556 nan 8.190 nan 0.000 0.447 346 K N 0.024 120.422 120.400 -0.003 0.000 2.074 346 K HA -0.203 4.114 4.320 -0.005 0.000 0.209 346 K C 2.305 178.905 176.600 -0.001 0.000 1.048 346 K CA 1.618 57.904 56.287 -0.002 0.000 0.926 346 K CB -0.481 32.018 32.500 -0.003 0.000 0.713 346 K HN 0.491 nan 8.250 nan 0.000 0.444 347 A N 1.408 124.227 122.820 -0.001 0.000 1.940 347 A HA -0.187 4.130 4.320 -0.005 0.000 0.219 347 A C 2.040 179.625 177.584 0.001 0.000 1.176 347 A CA 1.297 53.333 52.037 -0.001 0.000 0.631 347 A CB -0.450 18.549 19.000 -0.002 0.000 0.814 347 A HN 0.159 nan 8.150 nan 0.000 0.446 348 R N 0.381 120.883 120.500 0.002 0.000 2.237 348 R HA -0.112 4.225 4.340 -0.005 0.000 0.219 348 R C 1.749 178.051 176.300 0.003 0.000 1.080 348 R CA 1.541 57.644 56.100 0.004 0.000 0.995 348 R CB -0.121 30.181 30.300 0.005 0.000 0.875 348 R HN 0.773 nan 8.270 nan 0.000 0.462 349 R N -1.885 118.616 120.500 0.002 0.000 2.404 349 R HA 0.302 4.638 4.340 -0.005 0.000 0.237 349 R C 0.465 176.767 176.300 0.002 0.000 0.907 349 R CA 0.381 56.483 56.100 0.002 0.000 1.063 349 R CB 0.671 30.972 30.300 0.002 0.000 1.134 349 R HN 0.123 nan 8.270 nan 0.000 0.529 350 G N 0.000 108.801 108.800 0.002 0.000 5.446 350 G HA2 0.000 3.957 3.960 -0.005 0.000 0.244 350 G HA3 0.000 3.957 3.960 -0.005 0.000 0.244 350 G CA 0.000 45.101 45.100 0.002 0.000 0.502 350 G HN 0.000 nan 8.290 nan 0.000 0.925