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 3ne2_1_B DATA FIRST_RESID 2 DATA SEQUENCE TMTLAKRFTA EVVGTFILVF FGPGAAVITL MIANGADKPN EFNIGIGALG DATA SEQUENCE GLGDWFAIGM AFALAIAAVI YSLGRISGAH INPAVTIALW SIGRFPGREV DATA SEQUENCE VPYIVAQFIG AALGSLLFLA CVGPAAATVG GLGATAPFPG IGYGQAILTE DATA SEQUENCE AIGTFLLMLV IMGVAVDERA PPGFAGLVIG LTVGGIITTI GNITGSSLNP DATA SEQUENCE ARTFGPYLGD SLMGINLWQY FPIYVIGPIV GAVAAAWLYN YLAK 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 2 T HA 0.000 nan 4.350 nan 0.000 0.228 2 T C 0.000 174.731 174.700 0.052 0.000 1.109 2 T CA 0.000 62.130 62.100 0.050 0.000 1.349 2 T CB 0.000 68.898 68.868 0.051 0.000 0.612 3 M N 3.076 122.714 119.600 0.063 0.000 2.243 3 M HA 0.256 4.737 4.480 0.002 0.000 0.341 3 M C 1.385 177.727 176.300 0.068 0.000 1.130 3 M CA 0.004 55.340 55.300 0.061 0.000 1.162 3 M CB 0.579 33.219 32.600 0.066 0.000 1.497 3 M HN 0.881 nan 8.290 nan 0.000 0.456 4 T N 1.361 115.949 114.554 0.058 0.000 2.939 4 T HA 0.014 4.365 4.350 0.002 0.000 0.319 4 T C 1.269 176.021 174.700 0.087 0.000 1.082 4 T CA -0.328 61.807 62.100 0.058 0.000 1.133 4 T CB 0.302 69.195 68.868 0.041 0.000 1.019 4 T HN 0.582 nan 8.240 nan 0.000 0.548 5 L N 5.195 126.473 121.223 0.091 0.000 2.081 5 L HA 0.033 4.374 4.340 0.002 0.000 0.212 5 L C 2.647 179.613 176.870 0.161 0.000 1.080 5 L CA 2.576 57.502 54.840 0.144 0.000 0.754 5 L CB -1.286 40.840 42.059 0.112 0.000 0.893 5 L HN 0.899 nan 8.230 nan 0.000 0.433 6 A N -0.707 122.167 122.820 0.091 0.000 1.917 6 A HA -0.275 4.046 4.320 0.002 0.000 0.219 6 A C 2.390 180.052 177.584 0.130 0.000 1.182 6 A CA 2.227 54.307 52.037 0.072 0.000 0.633 6 A CB -0.527 18.486 19.000 0.021 0.000 0.819 6 A HN 0.554 nan 8.150 nan 0.000 0.448 7 K N -1.160 119.306 120.400 0.109 0.000 2.243 7 K HA 0.032 4.353 4.320 0.002 0.000 0.201 7 K C 2.212 178.874 176.600 0.105 0.000 1.051 7 K CA 0.691 57.036 56.287 0.097 0.000 0.970 7 K CB -0.031 32.510 32.500 0.069 0.000 0.755 7 K HN 0.395 nan 8.250 nan 0.000 0.465 8 R N -0.387 120.196 120.500 0.137 0.000 2.119 8 R HA -0.048 4.293 4.340 0.002 0.000 0.222 8 R C 2.005 178.319 176.300 0.023 0.000 1.088 8 R CA 0.841 57.011 56.100 0.117 0.000 0.984 8 R CB -0.193 30.257 30.300 0.249 0.000 0.884 8 R HN 0.133 nan 8.270 nan 0.000 0.447 9 F N 1.886 121.823 119.950 -0.022 0.000 2.075 9 F HA -0.260 4.268 4.527 0.002 0.000 0.297 9 F C 2.585 178.338 175.800 -0.078 0.000 1.113 9 F CA 2.157 60.115 58.000 -0.070 0.000 1.218 9 F CB -0.479 38.525 39.000 0.006 0.000 0.984 9 F HN 0.008 nan 8.300 nan 0.000 0.472 10 T N -1.346 113.329 114.554 0.201 0.000 2.915 10 T HA -0.055 4.296 4.350 0.002 0.000 0.269 10 T C 2.045 176.729 174.700 -0.028 0.000 1.071 10 T CA 0.881 63.040 62.100 0.098 0.000 1.132 10 T CB -0.978 67.969 68.868 0.131 0.000 0.878 10 T HN 0.304 nan 8.240 nan 0.000 0.479 11 A N 1.851 124.650 122.820 -0.035 0.000 1.898 11 A HA -0.055 4.266 4.320 0.002 0.000 0.216 11 A C 2.460 179.969 177.584 -0.124 0.000 1.181 11 A CA 1.295 53.299 52.037 -0.055 0.000 0.620 11 A CB -0.517 18.467 19.000 -0.026 0.000 0.819 11 A HN 0.428 nan 8.150 nan 0.000 0.442 12 E N -0.093 119.951 120.200 -0.259 0.000 2.204 12 E HA -0.082 4.269 4.350 0.002 0.000 0.194 12 E C 2.171 178.617 176.600 -0.256 0.000 0.989 12 E CA 1.022 57.216 56.400 -0.343 0.000 0.824 12 E CB -0.367 28.941 29.700 -0.654 0.000 0.756 12 E HN 0.411 nan 8.360 nan 0.000 0.477 13 V N 0.749 120.499 119.914 -0.274 0.000 2.229 13 V HA -0.213 3.908 4.120 0.002 0.000 0.243 13 V C 2.546 178.637 176.094 -0.005 0.000 1.042 13 V CA 1.408 63.614 62.300 -0.156 0.000 1.000 13 V CB -0.616 31.118 31.823 -0.148 0.000 0.637 13 V HN 0.060 nan 8.190 nan 0.000 0.446 14 V N 1.025 120.929 119.914 -0.017 0.000 2.568 14 V HA -0.210 3.911 4.120 0.002 0.000 0.253 14 V C 2.498 178.680 176.094 0.147 0.000 1.072 14 V CA 2.113 64.438 62.300 0.043 0.000 1.084 14 V CB -1.471 30.346 31.823 -0.011 0.000 0.676 14 V HN 0.631 nan 8.190 nan 0.000 0.469 15 G N -0.146 108.693 108.800 0.066 0.000 2.404 15 G HA2 -0.177 3.784 3.960 0.002 0.000 0.214 15 G HA3 -0.177 3.784 3.960 0.002 0.000 0.214 15 G C 1.651 176.605 174.900 0.090 0.000 1.189 15 G CA 1.265 46.402 45.100 0.063 0.000 0.789 15 G HN 0.485 nan 8.290 nan 0.000 0.533 16 T N 0.891 115.490 114.554 0.075 0.000 2.951 16 T HA -0.051 4.300 4.350 0.002 0.000 0.268 16 T C 1.878 176.658 174.700 0.132 0.000 1.073 16 T CA 0.823 62.970 62.100 0.078 0.000 1.134 16 T CB -0.218 68.677 68.868 0.044 0.000 0.884 16 T HN 0.290 nan 8.240 nan 0.000 0.479 17 F N 1.860 121.841 119.950 0.053 0.000 2.102 17 F HA -0.052 4.476 4.527 0.001 0.000 0.298 17 F C 1.848 177.751 175.800 0.172 0.000 1.105 17 F CA 1.146 59.208 58.000 0.104 0.000 1.239 17 F CB -0.402 38.646 39.000 0.081 0.000 0.991 17 F HN 0.039 nan 8.300 nan 0.000 0.474 18 I N -0.126 120.492 120.570 0.081 0.000 2.315 18 I HA -0.233 3.938 4.170 0.002 0.000 0.248 18 I C 2.286 178.443 176.117 0.067 0.000 1.117 18 I CA 0.823 62.155 61.300 0.054 0.000 1.404 18 I CB -0.494 37.580 38.000 0.124 0.000 1.071 18 I HN 0.299 nan 8.210 nan 0.000 0.419 19 L N 0.995 122.237 121.223 0.031 0.000 1.990 19 L HA -0.181 4.160 4.340 0.002 0.000 0.213 19 L C 2.408 179.231 176.870 -0.078 0.000 1.072 19 L CA 2.283 57.126 54.840 0.004 0.000 0.755 19 L CB -0.662 41.429 42.059 0.055 0.000 0.889 19 L HN 0.259 nan 8.230 nan 0.000 0.432 20 V N -3.653 116.219 119.914 -0.069 0.000 3.306 20 V HA -0.065 4.056 4.120 0.002 0.000 0.264 20 V C 2.226 178.177 176.094 -0.238 0.000 1.149 20 V CA 1.140 63.360 62.300 -0.134 0.000 1.143 20 V CB -1.259 30.528 31.823 -0.059 0.000 0.767 20 V HN 0.436 nan 8.190 nan 0.000 0.476 21 F N 0.978 120.702 119.950 -0.377 0.000 2.118 21 F HA 0.179 4.707 4.527 0.002 0.000 0.293 21 F C 1.875 177.387 175.800 -0.480 0.000 1.102 21 F CA 1.607 59.333 58.000 -0.456 0.000 1.247 21 F CB -0.103 38.491 39.000 -0.677 0.000 1.017 21 F HN 0.146 nan 8.300 nan 0.000 0.475 22 F N -0.071 119.844 119.950 -0.058 0.000 2.262 22 F HA 0.182 4.710 4.527 0.002 0.000 0.292 22 F C 2.562 178.087 175.800 -0.458 0.000 1.081 22 F CA 0.920 58.852 58.000 -0.113 0.000 1.355 22 F CB -1.233 37.745 39.000 -0.036 0.000 1.069 22 F HN 0.014 nan 8.300 nan 0.000 0.506 23 G N 1.345 109.805 108.800 -0.566 0.000 2.604 23 G HA2 -0.211 3.750 3.960 0.002 0.000 0.216 23 G HA3 -0.211 3.750 3.960 0.002 0.000 0.216 23 G C -0.927 173.236 174.900 -1.228 0.000 1.265 23 G CA 0.865 44.987 45.100 -1.630 0.000 0.804 23 G HN 0.178 nan 8.290 nan 0.000 0.579 24 P HA 0.080 nan 4.420 nan 0.000 0.230 24 P C 1.854 178.798 177.300 -0.593 0.000 1.158 24 P CA 1.232 64.115 63.100 -0.363 0.000 0.769 24 P CB -0.219 31.337 31.700 -0.240 0.000 0.807 25 G N 0.568 108.834 108.800 -0.891 0.000 2.408 25 G HA2 -0.215 3.746 3.960 0.002 0.000 0.217 25 G HA3 -0.215 3.746 3.960 0.002 0.000 0.217 25 G C 1.608 176.150 174.900 -0.596 0.000 1.150 25 G CA 0.777 45.006 45.100 -1.451 0.000 0.776 25 G HN 0.291 nan 8.290 nan 0.000 0.542 26 A N 1.297 123.920 122.820 -0.329 0.000 1.902 26 A HA 0.256 4.577 4.320 0.002 0.000 0.217 26 A C 2.826 180.329 177.584 -0.135 0.000 1.181 26 A CA 2.212 54.165 52.037 -0.141 0.000 0.623 26 A CB -0.824 18.129 19.000 -0.077 0.000 0.818 26 A HN 0.767 nan 8.150 nan 0.000 0.443 27 A N -0.500 122.232 122.820 -0.146 0.000 1.908 27 A HA -0.045 4.276 4.320 0.002 0.000 0.218 27 A C 2.250 179.741 177.584 -0.155 0.000 1.181 27 A CA 1.923 53.881 52.037 -0.132 0.000 0.627 27 A CB -1.002 17.968 19.000 -0.050 0.000 0.818 27 A HN 0.398 nan 8.150 nan 0.000 0.445 28 V N 0.486 120.285 119.914 -0.193 0.000 2.261 28 V HA -0.257 3.864 4.120 0.002 0.000 0.246 28 V C 2.439 178.498 176.094 -0.058 0.000 1.047 28 V CA 1.888 64.109 62.300 -0.130 0.000 1.015 28 V CB -0.614 31.124 31.823 -0.142 0.000 0.642 28 V HN 0.532 nan 8.190 nan 0.000 0.446 29 I N 0.214 120.768 120.570 -0.027 0.000 2.286 29 I HA -0.197 3.974 4.170 0.002 0.000 0.248 29 I C 2.514 178.605 176.117 -0.043 0.000 1.115 29 I CA 1.817 63.117 61.300 0.001 0.000 1.392 29 I CB -1.495 36.529 38.000 0.040 0.000 1.065 29 I HN 0.390 nan 8.210 nan 0.000 0.418 30 T N 1.784 116.291 114.554 -0.079 0.000 2.622 30 T HA -0.181 4.170 4.350 0.002 0.000 0.266 30 T C 2.143 176.782 174.700 -0.102 0.000 1.047 30 T CA 1.297 63.334 62.100 -0.106 0.000 1.159 30 T CB -0.503 68.259 68.868 -0.177 0.000 0.863 30 T HN 0.228 nan 8.240 nan 0.000 0.422 31 L N 0.085 121.242 121.223 -0.111 0.000 2.012 31 L HA -0.122 4.219 4.340 0.002 0.000 0.210 31 L C 2.802 179.632 176.870 -0.067 0.000 1.073 31 L CA 1.425 56.208 54.840 -0.095 0.000 0.748 31 L CB -0.500 41.501 42.059 -0.097 0.000 0.891 31 L HN 0.315 nan 8.230 nan 0.000 0.431 32 M N -0.330 119.238 119.600 -0.053 0.000 2.117 32 M HA -0.205 4.276 4.480 0.002 0.000 0.262 32 M C 2.316 178.594 176.300 -0.037 0.000 1.065 32 M CA 1.879 57.155 55.300 -0.039 0.000 1.114 32 M CB -0.350 32.234 32.600 -0.027 0.000 1.361 32 M HN 0.352 nan 8.290 nan 0.000 0.408 33 I N -2.560 117.987 120.570 -0.037 0.000 2.617 33 I HA 0.052 4.223 4.170 0.002 0.000 0.256 33 I C 2.089 178.186 176.117 -0.034 0.000 1.167 33 I CA 1.100 62.381 61.300 -0.032 0.000 1.469 33 I CB -0.439 37.545 38.000 -0.027 0.000 1.098 33 I HN 0.052 nan 8.210 nan 0.000 0.436 34 A N 1.209 124.003 122.820 -0.044 0.000 2.218 34 A HA 0.048 4.369 4.320 0.002 0.000 0.209 34 A C 0.969 178.530 177.584 -0.038 0.000 1.168 34 A CA 0.052 52.063 52.037 -0.043 0.000 0.804 34 A CB -0.779 18.185 19.000 -0.060 0.000 0.834 34 A HN 0.541 nan 8.150 nan 0.000 0.482 35 N N 0.672 119.349 118.700 -0.038 0.000 2.429 35 N HA 0.321 5.062 4.740 0.002 0.000 0.271 35 N C 0.988 176.483 175.510 -0.026 0.000 1.272 35 N CA 1.530 54.560 53.050 -0.034 0.000 0.921 35 N CB 0.081 38.547 38.487 -0.035 0.000 1.128 35 N HN 0.503 nan 8.380 nan 0.000 0.481 36 G N 1.584 110.371 108.800 -0.023 0.000 2.380 36 G HA2 -0.099 3.862 3.960 0.002 0.000 0.197 36 G HA3 -0.099 3.862 3.960 0.002 0.000 0.197 36 G C 0.188 175.080 174.900 -0.013 0.000 1.001 36 G CA 0.021 45.111 45.100 -0.017 0.000 0.668 36 G HN 0.918 nan 8.290 nan 0.000 0.483 37 A N 0.640 123.452 122.820 -0.015 0.000 2.366 37 A HA 0.511 4.832 4.320 0.002 0.000 0.249 37 A C 0.113 177.694 177.584 -0.005 0.000 1.084 37 A CA 0.209 52.240 52.037 -0.010 0.000 0.794 37 A CB 0.156 19.148 19.000 -0.013 0.000 1.034 37 A HN 0.225 nan 8.150 nan 0.000 0.491 38 D N 1.525 121.926 120.400 0.000 0.000 2.389 38 D HA 0.348 4.989 4.640 0.002 0.000 0.263 38 D C 0.627 176.933 176.300 0.011 0.000 1.255 38 D CA 0.889 54.893 54.000 0.006 0.000 0.914 38 D CB 0.328 41.134 40.800 0.009 0.000 1.116 38 D HN 0.628 nan 8.370 nan 0.000 0.502 39 K N 3.977 124.386 120.400 0.014 0.000 2.250 39 K HA 0.230 4.551 4.320 0.002 0.000 0.285 39 K C -1.446 175.177 176.600 0.037 0.000 1.097 39 K CA -1.184 55.118 56.287 0.025 0.000 0.913 39 K CB 0.278 32.791 32.500 0.021 0.000 1.179 39 K HN 0.319 nan 8.250 nan 0.000 0.462 40 P HA -0.056 nan 4.420 nan 0.000 0.245 40 P C -0.493 176.843 177.300 0.061 0.000 1.212 40 P CA 0.574 63.702 63.100 0.047 0.000 0.774 40 P CB 0.038 31.767 31.700 0.047 0.000 0.999 41 N N -1.210 117.539 118.700 0.082 0.000 3.179 41 N HA -0.003 4.738 4.740 0.002 0.000 0.250 41 N C 0.521 176.105 175.510 0.122 0.000 1.507 41 N CA -0.572 52.537 53.050 0.098 0.000 0.883 41 N CB 0.903 39.456 38.487 0.110 0.000 1.435 41 N HN -0.243 nan 8.380 nan 0.000 0.532 42 E N -0.160 120.123 120.200 0.137 0.000 2.106 42 E HA -0.058 4.293 4.350 0.002 0.000 0.192 42 E C 1.247 177.985 176.600 0.229 0.000 0.984 42 E CA 0.739 57.227 56.400 0.147 0.000 0.806 42 E CB -0.154 29.625 29.700 0.132 0.000 0.750 42 E HN 0.494 nan 8.360 nan 0.000 0.458 43 F N 1.270 121.278 119.950 0.098 0.000 2.269 43 F HA -0.107 4.421 4.527 0.001 0.000 0.301 43 F C 1.053 176.975 175.800 0.203 0.000 1.082 43 F CA 0.360 58.450 58.000 0.151 0.000 1.360 43 F CB 0.243 39.311 39.000 0.113 0.000 1.041 43 F HN -0.050 nan 8.300 nan 0.000 0.512 44 N N 1.621 120.426 118.700 0.175 0.000 2.406 44 N HA 0.063 4.804 4.740 0.002 0.000 0.251 44 N C 0.258 175.808 175.510 0.067 0.000 1.069 44 N CA -0.009 53.095 53.050 0.090 0.000 0.947 44 N CB 0.698 39.242 38.487 0.095 0.000 1.111 44 N HN 0.443 nan 8.380 nan 0.000 0.497 45 I N 0.779 121.387 120.570 0.062 0.000 3.891 45 I HA 0.472 4.643 4.170 0.002 0.000 0.331 45 I C 1.080 177.184 176.117 -0.021 0.000 1.406 45 I CA -0.153 61.155 61.300 0.013 0.000 1.139 45 I CB 0.321 38.302 38.000 -0.032 0.000 1.056 45 I HN 0.548 nan 8.210 nan 0.000 0.399 46 G N 1.724 110.509 108.800 -0.025 0.000 2.436 46 G HA2 -0.162 3.799 3.960 0.002 0.000 0.204 46 G HA3 -0.162 3.799 3.960 0.002 0.000 0.204 46 G C 0.120 174.955 174.900 -0.108 0.000 1.026 46 G CA -0.216 44.849 45.100 -0.058 0.000 0.658 46 G HN 0.310 nan 8.290 nan 0.000 0.499 47 I N 2.542 123.012 120.570 -0.166 0.000 2.505 47 I HA 0.399 4.570 4.170 0.002 0.000 0.287 47 I C 1.629 177.585 176.117 -0.269 0.000 1.104 47 I CA 1.740 62.833 61.300 -0.345 0.000 1.387 47 I CB 0.707 38.295 38.000 -0.687 0.000 1.404 47 I HN 1.090 nan 8.210 nan 0.000 0.528 48 G N 4.269 112.944 108.800 -0.209 0.000 2.232 48 G HA2 -0.299 3.662 3.960 0.002 0.000 0.226 48 G HA3 -0.299 3.662 3.960 0.002 0.000 0.226 48 G C 1.098 175.982 174.900 -0.028 0.000 0.996 48 G CA 0.345 45.401 45.100 -0.075 0.000 0.626 48 G HN 0.742 nan 8.290 nan 0.000 0.509 49 A N 0.153 122.949 122.820 -0.041 0.000 1.873 49 A HA 0.252 4.573 4.320 0.002 0.000 0.218 49 A C 2.408 179.985 177.584 -0.012 0.000 1.193 49 A CA 2.121 54.148 52.037 -0.017 0.000 0.629 49 A CB -0.371 18.613 19.000 -0.026 0.000 0.826 49 A HN 0.854 nan 8.150 nan 0.000 0.447 50 L N -2.328 118.881 121.223 -0.024 0.000 2.286 50 L HA 0.166 4.507 4.340 0.002 0.000 0.203 50 L C 2.251 179.118 176.870 -0.005 0.000 1.068 50 L CA 0.786 55.617 54.840 -0.014 0.000 0.811 50 L CB -0.127 41.920 42.059 -0.020 0.000 0.989 50 L HN 0.470 nan 8.230 nan 0.000 0.467 51 G N -0.859 107.934 108.800 -0.011 0.000 3.575 51 G HA2 0.418 4.379 3.960 0.002 0.000 0.273 51 G HA3 0.418 4.379 3.960 0.002 0.000 0.273 51 G C 0.869 175.784 174.900 0.024 0.000 1.053 51 G CA 0.367 45.472 45.100 0.008 0.000 0.803 51 G HN 0.419 nan 8.290 nan 0.000 0.528 52 G N 0.609 109.422 108.800 0.022 0.000 2.594 52 G HA2 -0.329 3.632 3.960 0.002 0.000 0.297 52 G HA3 -0.329 3.632 3.960 0.002 0.000 0.297 52 G C 1.041 175.991 174.900 0.083 0.000 1.273 52 G CA 0.397 45.527 45.100 0.051 0.000 0.974 52 G HN 0.770 nan 8.290 nan 0.000 0.552 53 L N 1.894 123.194 121.223 0.129 0.000 2.275 53 L HA 0.227 4.568 4.340 0.002 0.000 0.215 53 L C 2.991 179.993 176.870 0.219 0.000 1.119 53 L CA 2.880 57.847 54.840 0.213 0.000 0.790 53 L CB -0.819 41.340 42.059 0.166 0.000 0.919 53 L HN 0.941 nan 8.230 nan 0.000 0.443 54 G N -1.115 107.775 108.800 0.149 0.000 2.462 54 G HA2 -0.289 3.672 3.960 0.002 0.000 0.220 54 G HA3 -0.289 3.672 3.960 0.002 0.000 0.220 54 G C 1.273 176.273 174.900 0.165 0.000 1.121 54 G CA 0.904 46.108 45.100 0.173 0.000 0.758 54 G HN 0.382 nan 8.290 nan 0.000 0.559 55 D N 0.008 120.451 120.400 0.071 0.000 2.097 55 D HA -0.092 4.549 4.640 0.002 0.000 0.195 55 D C 2.081 178.371 176.300 -0.017 0.000 0.989 55 D CA 0.659 54.637 54.000 -0.036 0.000 0.827 55 D CB -0.328 40.367 40.800 -0.173 0.000 0.966 55 D HN 0.605 nan 8.370 nan 0.000 0.456 56 W N 0.160 121.501 121.300 0.069 0.000 2.363 56 W HA -0.149 4.512 4.660 0.001 0.000 0.296 56 W C 2.179 178.763 176.519 0.109 0.000 1.212 56 W CA 0.035 57.416 57.345 0.059 0.000 1.260 56 W CB -0.376 29.098 29.460 0.023 0.000 1.131 56 W HN -0.082 nan 8.180 nan 0.000 0.530 57 F N 0.997 121.091 119.950 0.241 0.000 2.146 57 F HA -0.113 4.415 4.527 0.001 0.000 0.298 57 F C 2.294 178.175 175.800 0.136 0.000 1.096 57 F CA 1.777 59.870 58.000 0.156 0.000 1.275 57 F CB -1.004 38.060 39.000 0.106 0.000 1.008 57 F HN -0.154 nan 8.300 nan 0.000 0.480 58 A N 1.125 123.992 122.820 0.077 0.000 1.884 58 A HA -0.253 4.068 4.320 0.002 0.000 0.219 58 A C 2.348 179.905 177.584 -0.046 0.000 1.197 58 A CA 2.501 54.518 52.037 -0.033 0.000 0.637 58 A CB -1.413 17.604 19.000 0.029 0.000 0.827 58 A HN 0.503 nan 8.150 nan 0.000 0.450 59 I N -0.547 120.052 120.570 0.049 0.000 2.179 59 I HA -0.207 3.964 4.170 0.002 0.000 0.242 59 I C 2.725 178.986 176.117 0.240 0.000 1.088 59 I CA 1.157 62.540 61.300 0.139 0.000 1.357 59 I CB -0.725 37.385 38.000 0.183 0.000 1.051 59 I HN 0.425 nan 8.210 nan 0.000 0.409 60 G N 0.668 109.570 108.800 0.170 0.000 2.442 60 G HA2 -0.230 3.731 3.960 0.002 0.000 0.219 60 G HA3 -0.230 3.731 3.960 0.002 0.000 0.219 60 G C 1.631 176.543 174.900 0.019 0.000 1.141 60 G CA 0.601 45.763 45.100 0.103 0.000 0.763 60 G HN 0.144 nan 8.290 nan 0.000 0.554 61 M N 0.829 120.313 119.600 -0.193 0.000 2.236 61 M HA 0.228 4.709 4.480 0.002 0.000 0.266 61 M C 3.005 179.267 176.300 -0.063 0.000 1.070 61 M CA 0.822 55.978 55.300 -0.239 0.000 1.137 61 M CB -1.163 31.135 32.600 -0.503 0.000 1.378 61 M HN 0.297 nan 8.290 nan 0.000 0.426 62 A N 0.238 123.048 122.820 -0.016 0.000 1.873 62 A HA -0.214 4.107 4.320 0.002 0.000 0.218 62 A C 2.090 179.683 177.584 0.014 0.000 1.193 62 A CA 1.749 53.791 52.037 0.008 0.000 0.629 62 A CB -1.153 17.846 19.000 -0.001 0.000 0.826 62 A HN 0.353 nan 8.150 nan 0.000 0.447 63 F N -0.052 119.890 119.950 -0.014 0.000 2.075 63 F HA -0.131 4.397 4.527 0.001 0.000 0.297 63 F C 2.875 178.662 175.800 -0.022 0.000 1.113 63 F CA 1.476 59.471 58.000 -0.007 0.000 1.218 63 F CB -0.583 38.413 39.000 -0.006 0.000 0.984 63 F HN 0.270 nan 8.300 nan 0.000 0.472 64 A N 0.111 123.038 122.820 0.179 0.000 1.883 64 A HA -0.172 4.149 4.320 0.002 0.000 0.217 64 A C 2.189 179.803 177.584 0.051 0.000 1.186 64 A CA 1.789 53.879 52.037 0.088 0.000 0.624 64 A CB -1.188 17.836 19.000 0.041 0.000 0.822 64 A HN 0.407 nan 8.150 nan 0.000 0.444 65 L N -1.019 120.216 121.223 0.020 0.000 2.217 65 L HA -0.089 4.252 4.340 0.002 0.000 0.211 65 L C 3.011 179.863 176.870 -0.031 0.000 1.107 65 L CA 0.731 55.572 54.840 0.001 0.000 0.783 65 L CB -0.526 41.522 42.059 -0.018 0.000 0.919 65 L HN 0.437 nan 8.230 nan 0.000 0.442 66 A N 0.734 123.518 122.820 -0.060 0.000 1.855 66 A HA -0.165 4.156 4.320 0.002 0.000 0.215 66 A C 2.224 179.777 177.584 -0.052 0.000 1.191 66 A CA 1.421 53.385 52.037 -0.123 0.000 0.613 66 A CB -0.643 18.273 19.000 -0.140 0.000 0.829 66 A HN 0.279 nan 8.150 nan 0.000 0.442 67 I N -0.028 120.548 120.570 0.009 0.000 2.151 67 I HA -0.356 3.815 4.170 0.002 0.000 0.243 67 I C 2.991 179.108 176.117 -0.001 0.000 1.080 67 I CA 1.278 62.591 61.300 0.023 0.000 1.339 67 I CB -0.341 37.692 38.000 0.057 0.000 1.039 67 I HN 0.381 nan 8.210 nan 0.000 0.409 68 A N 0.628 123.460 122.820 0.019 0.000 1.865 68 A HA -0.219 4.102 4.320 0.002 0.000 0.217 68 A C 2.572 180.223 177.584 0.111 0.000 1.191 68 A CA 2.062 54.127 52.037 0.046 0.000 0.623 68 A CB -1.097 17.986 19.000 0.138 0.000 0.826 68 A HN 0.444 nan 8.150 nan 0.000 0.444 69 A N -0.610 122.263 122.820 0.088 0.000 1.903 69 A HA -0.122 4.199 4.320 0.002 0.000 0.219 69 A C 2.278 179.895 177.584 0.055 0.000 1.191 69 A CA 2.199 54.278 52.037 0.071 0.000 0.638 69 A CB -1.150 17.825 19.000 -0.041 0.000 0.823 69 A HN 0.468 nan 8.150 nan 0.000 0.451 70 V N 0.184 120.102 119.914 0.007 0.000 2.261 70 V HA -0.285 3.836 4.120 0.002 0.000 0.246 70 V C 2.451 178.542 176.094 -0.004 0.000 1.047 70 V CA 2.082 64.384 62.300 0.003 0.000 1.015 70 V CB -0.691 31.132 31.823 -0.000 0.000 0.642 70 V HN 0.589 nan 8.190 nan 0.000 0.446 71 I N -1.110 119.429 120.570 -0.052 0.000 2.127 71 I HA -0.311 3.860 4.170 0.002 0.000 0.241 71 I C 2.460 178.511 176.117 -0.110 0.000 1.075 71 I CA 2.064 63.290 61.300 -0.123 0.000 1.334 71 I CB -0.575 37.273 38.000 -0.253 0.000 1.040 71 I HN 0.266 nan 8.210 nan 0.000 0.405 72 Y N 1.192 121.485 120.300 -0.011 0.000 2.315 72 Y HA -0.240 4.310 4.550 0.001 0.000 0.288 72 Y C 2.945 178.837 175.900 -0.014 0.000 1.154 72 Y CA 1.574 59.664 58.100 -0.017 0.000 1.229 72 Y CB -0.615 37.827 38.460 -0.030 0.000 0.980 72 Y HN 0.327 nan 8.280 nan 0.000 0.540 73 S N -2.154 113.620 115.700 0.123 0.000 2.468 73 S HA 0.041 4.512 4.470 0.002 0.000 0.226 73 S C 1.421 176.049 174.600 0.048 0.000 1.051 73 S CA 0.505 58.748 58.200 0.071 0.000 0.943 73 S CB -0.306 62.921 63.200 0.045 0.000 0.810 73 S HN 0.220 nan 8.310 nan 0.000 0.509 74 L N 1.427 122.672 121.223 0.036 0.000 2.749 74 L HA 0.507 4.848 4.340 0.002 0.000 0.242 74 L C 2.345 179.236 176.870 0.035 0.000 1.103 74 L CA 0.660 55.518 54.840 0.030 0.000 0.906 74 L CB -0.654 41.417 42.059 0.019 0.000 1.228 74 L HN 0.419 nan 8.230 nan 0.000 0.517 75 G N -0.070 108.745 108.800 0.024 0.000 2.505 75 G HA2 -0.307 3.654 3.960 0.002 0.000 0.220 75 G HA3 -0.307 3.654 3.960 0.002 0.000 0.220 75 G C 1.747 176.680 174.900 0.054 0.000 1.145 75 G CA 0.719 45.837 45.100 0.029 0.000 0.761 75 G HN 0.269 nan 8.290 nan 0.000 0.571 76 R N -0.507 120.022 120.500 0.048 0.000 2.200 76 R HA 0.018 4.359 4.340 0.002 0.000 0.234 76 R C 2.276 178.617 176.300 0.068 0.000 1.127 76 R CA 0.859 56.992 56.100 0.057 0.000 0.989 76 R CB -0.198 30.133 30.300 0.051 0.000 0.869 76 R HN 0.461 nan 8.270 nan 0.000 0.459 77 I N -1.242 119.369 120.570 0.069 0.000 2.726 77 I HA -0.143 4.028 4.170 0.002 0.000 0.243 77 I C 2.158 178.339 176.117 0.107 0.000 1.082 77 I CA 0.894 62.239 61.300 0.075 0.000 1.447 77 I CB 0.060 38.092 38.000 0.054 0.000 1.250 77 I HN 0.068 nan 8.210 nan 0.000 0.453 78 S N -0.342 115.420 115.700 0.103 0.000 2.503 78 S HA 0.283 4.754 4.470 0.002 0.000 0.215 78 S C 1.607 176.362 174.600 0.258 0.000 1.003 78 S CA 0.501 58.788 58.200 0.146 0.000 0.910 78 S CB 0.889 64.071 63.200 -0.029 0.000 0.790 78 S HN 0.614 nan 8.310 nan 0.000 0.514 79 G N 1.135 110.068 108.800 0.222 0.000 2.232 79 G HA2 0.090 4.051 3.960 0.002 0.000 0.226 79 G HA3 0.090 4.051 3.960 0.002 0.000 0.226 79 G C 0.588 175.643 174.900 0.259 0.000 0.996 79 G CA 0.171 45.449 45.100 0.296 0.000 0.626 79 G HN 1.804 nan 8.290 nan 0.000 0.509 80 A N -0.611 122.325 122.820 0.193 0.000 2.610 80 A HA -0.240 4.081 4.320 0.002 0.000 0.299 80 A C 1.073 178.740 177.584 0.138 0.000 1.487 80 A CA 2.095 54.193 52.037 0.102 0.000 0.743 80 A CB -2.394 16.622 19.000 0.027 0.000 1.070 80 A HN 1.201 nan 8.150 nan 0.000 0.439 81 H N 0.509 119.565 119.070 -0.024 0.000 2.333 81 H HA -0.026 4.531 4.556 0.002 0.000 0.302 81 H C 1.848 177.160 175.328 -0.026 0.000 1.075 81 H CA 1.043 57.079 56.048 -0.021 0.000 1.348 81 H CB -0.137 29.637 29.762 0.020 0.000 1.393 81 H HN 1.435 nan 8.280 nan 0.000 0.509 82 I N 0.103 120.726 120.570 0.088 0.000 5.253 82 I HA -0.331 3.840 4.170 0.002 0.000 0.148 82 I C -0.513 175.640 176.117 0.060 0.000 1.456 82 I CA 0.831 62.154 61.300 0.039 0.000 2.570 82 I CB -1.503 36.517 38.000 0.033 0.000 2.585 82 I HN 0.318 nan 8.210 nan 0.000 0.337 83 N N 0.480 119.234 118.700 0.090 0.000 2.777 83 N HA 0.319 5.060 4.740 0.002 0.000 0.260 83 N C -2.415 173.171 175.510 0.127 0.000 1.113 83 N CA -1.335 51.770 53.050 0.090 0.000 0.996 83 N CB 1.880 40.403 38.487 0.059 0.000 1.584 83 N HN -0.266 nan 8.380 nan 0.000 0.573 84 P HA 0.016 nan 4.420 nan 0.000 0.217 84 P C 1.087 178.467 177.300 0.135 0.000 1.150 84 P CA 1.313 64.516 63.100 0.172 0.000 0.832 84 P CB 0.298 32.144 31.700 0.245 0.000 0.787 85 A N -0.463 122.423 122.820 0.111 0.000 1.940 85 A HA -0.168 4.153 4.320 0.002 0.000 0.219 85 A C 2.294 179.929 177.584 0.085 0.000 1.176 85 A CA 1.835 53.929 52.037 0.095 0.000 0.631 85 A CB -1.756 17.289 19.000 0.075 0.000 0.814 85 A HN 0.033 nan 8.150 nan 0.000 0.446 86 V N -0.477 119.471 119.914 0.056 0.000 2.261 86 V HA -0.233 3.888 4.120 0.002 0.000 0.246 86 V C 2.737 178.842 176.094 0.019 0.000 1.047 86 V CA 2.494 64.791 62.300 -0.005 0.000 1.015 86 V CB -1.404 30.367 31.823 -0.087 0.000 0.642 86 V HN 0.591 nan 8.190 nan 0.000 0.446 87 T N 0.431 115.050 114.554 0.108 0.000 2.665 87 T HA -0.195 4.156 4.350 0.002 0.000 0.268 87 T C 1.814 176.625 174.700 0.184 0.000 1.035 87 T CA 2.078 64.254 62.100 0.127 0.000 1.151 87 T CB -0.353 68.600 68.868 0.141 0.000 0.862 87 T HN 0.343 nan 8.240 nan 0.000 0.438 88 I N 1.150 121.833 120.570 0.188 0.000 2.252 88 I HA -0.157 4.014 4.170 0.002 0.000 0.245 88 I C 2.862 179.197 176.117 0.363 0.000 1.102 88 I CA 1.074 62.531 61.300 0.260 0.000 1.385 88 I CB -0.448 37.653 38.000 0.170 0.000 1.064 88 I HN 0.189 nan 8.210 nan 0.000 0.414 89 A N 0.796 123.760 122.820 0.241 0.000 1.877 89 A HA -0.160 4.161 4.320 0.002 0.000 0.216 89 A C 2.295 180.003 177.584 0.206 0.000 1.186 89 A CA 1.460 53.632 52.037 0.226 0.000 0.620 89 A CB -0.877 18.203 19.000 0.135 0.000 0.822 89 A HN 0.382 nan 8.150 nan 0.000 0.443 90 L N -2.530 118.787 121.223 0.157 0.000 2.141 90 L HA -0.174 4.167 4.340 0.002 0.000 0.209 90 L C 2.476 179.495 176.870 0.249 0.000 1.094 90 L CA 1.405 56.322 54.840 0.130 0.000 0.763 90 L CB -0.420 41.675 42.059 0.061 0.000 0.908 90 L HN 0.794 nan 8.230 nan 0.000 0.437 91 W N 1.047 122.461 121.300 0.190 0.000 2.381 91 W HA -0.238 4.423 4.660 0.002 0.000 0.301 91 W C 2.784 179.406 176.519 0.172 0.000 1.205 91 W CA 1.574 59.047 57.345 0.213 0.000 1.285 91 W CB -0.261 29.337 29.460 0.229 0.000 1.133 91 W HN 0.196 nan 8.180 nan 0.000 0.521 92 S N -0.122 115.682 115.700 0.173 0.000 2.507 92 S HA -0.142 4.329 4.470 0.002 0.000 0.235 92 S C 1.497 176.103 174.600 0.011 0.000 0.988 92 S CA 1.404 59.622 58.200 0.029 0.000 0.944 92 S CB -0.780 62.701 63.200 0.469 0.000 0.762 92 S HN 0.430 nan 8.310 nan 0.000 0.526 93 I N 0.637 121.127 120.570 -0.134 0.000 3.956 93 I HA 0.286 4.457 4.170 0.002 0.000 0.333 93 I C 1.625 177.594 176.117 -0.247 0.000 1.302 93 I CA 0.293 61.403 61.300 -0.317 0.000 1.122 93 I CB -0.227 37.601 38.000 -0.287 0.000 1.013 93 I HN 0.489 nan 8.210 nan 0.000 0.405 94 G N 2.070 110.736 108.800 -0.223 0.000 2.160 94 G HA2 -0.254 3.707 3.960 0.002 0.000 0.244 94 G HA3 -0.254 3.707 3.960 0.002 0.000 0.244 94 G C 0.839 175.701 174.900 -0.063 0.000 1.022 94 G CA -0.072 44.926 45.100 -0.170 0.000 0.741 94 G HN 0.233 nan 8.290 nan 0.000 0.508 95 R N -1.413 119.089 120.500 0.002 0.000 2.312 95 R HA 0.359 4.700 4.340 0.002 0.000 0.205 95 R C 0.068 176.500 176.300 0.221 0.000 0.904 95 R CA 0.058 56.200 56.100 0.069 0.000 1.052 95 R CB 0.195 30.519 30.300 0.040 0.000 1.014 95 R HN 0.475 nan 8.270 nan 0.000 0.503 96 F N 2.190 122.175 119.950 0.059 0.000 2.569 96 F HA 0.446 4.974 4.527 0.001 0.000 0.312 96 F C -2.329 173.566 175.800 0.158 0.000 1.109 96 F CA -3.065 54.995 58.000 0.099 0.000 0.919 96 F CB 1.966 41.059 39.000 0.154 0.000 1.211 96 F HN -0.180 nan 8.300 nan 0.000 0.446 97 P HA 0.146 nan 4.420 nan 0.000 0.267 97 P C 0.457 177.686 177.300 -0.118 0.000 1.205 97 P CA 0.255 63.184 63.100 -0.286 0.000 0.765 97 P CB 1.086 32.532 31.700 -0.423 0.000 0.828 98 G N 4.557 113.484 108.800 0.211 0.000 2.450 98 G HA2 -0.271 3.690 3.960 0.002 0.000 0.220 98 G HA3 -0.271 3.690 3.960 0.002 0.000 0.220 98 G C 1.447 176.319 174.900 -0.047 0.000 1.130 98 G CA 0.234 45.440 45.100 0.177 0.000 0.760 98 G HN 0.638 nan 8.290 nan 0.000 0.557 99 R N 0.424 120.892 120.500 -0.054 0.000 2.200 99 R HA 0.003 4.344 4.340 0.002 0.000 0.234 99 R C 1.532 177.780 176.300 -0.086 0.000 1.127 99 R CA 1.597 57.655 56.100 -0.070 0.000 0.989 99 R CB -0.319 29.942 30.300 -0.065 0.000 0.869 99 R HN 0.381 nan 8.270 nan 0.000 0.459 100 E N 0.641 120.740 120.200 -0.169 0.000 2.498 100 E HA 0.064 4.415 4.350 0.002 0.000 0.203 100 E C 1.613 178.283 176.600 0.116 0.000 1.013 100 E CA -0.080 56.247 56.400 -0.122 0.000 0.927 100 E CB 0.774 30.187 29.700 -0.478 0.000 1.012 100 E HN 0.098 nan 8.360 nan 0.000 0.482 101 V N 0.528 120.504 119.914 0.103 0.000 2.307 101 V HA -0.214 3.907 4.120 0.002 0.000 0.245 101 V C 2.225 178.382 176.094 0.105 0.000 1.045 101 V CA 1.239 63.639 62.300 0.166 0.000 1.024 101 V CB -0.369 31.407 31.823 -0.079 0.000 0.651 101 V HN 0.135 nan 8.190 nan 0.000 0.449 102 V N 0.449 120.375 119.914 0.019 0.000 2.343 102 V HA -0.122 3.999 4.120 0.002 0.000 0.247 102 V C 0.152 176.306 176.094 0.100 0.000 1.051 102 V CA 2.444 64.751 62.300 0.011 0.000 1.036 102 V CB -1.431 30.370 31.823 -0.037 0.000 0.654 102 V HN 0.506 nan 8.190 nan 0.000 0.451 103 P HA -0.151 nan 4.420 nan 0.000 0.217 103 P C 1.407 178.973 177.300 0.443 0.000 1.150 103 P CA 1.540 64.831 63.100 0.318 0.000 0.832 103 P CB -0.075 31.807 31.700 0.303 0.000 0.787 104 Y N -0.677 119.721 120.300 0.162 0.000 2.114 104 Y HA -0.159 4.392 4.550 0.001 0.000 0.284 104 Y C 2.329 178.231 175.900 0.004 0.000 1.143 104 Y CA 0.705 58.838 58.100 0.056 0.000 1.135 104 Y CB -0.511 37.961 38.460 0.020 0.000 0.980 104 Y HN -0.186 nan 8.280 nan 0.000 0.499 105 I N -1.072 119.606 120.570 0.180 0.000 2.286 105 I HA -0.313 3.858 4.170 0.002 0.000 0.248 105 I C 2.119 178.263 176.117 0.045 0.000 1.115 105 I CA 0.923 62.285 61.300 0.103 0.000 1.392 105 I CB -0.493 37.512 38.000 0.008 0.000 1.065 105 I HN 0.080 nan 8.210 nan 0.000 0.418 106 V N 1.109 121.032 119.914 0.014 0.000 2.295 106 V HA -0.317 3.804 4.120 0.002 0.000 0.246 106 V C 2.760 178.875 176.094 0.036 0.000 1.049 106 V CA 2.058 64.380 62.300 0.037 0.000 1.024 106 V CB -0.972 30.946 31.823 0.159 0.000 0.648 106 V HN 0.508 nan 8.190 nan 0.000 0.447 107 A N -0.873 121.822 122.820 -0.209 0.000 1.908 107 A HA -0.331 3.990 4.320 0.002 0.000 0.218 107 A C 2.153 179.543 177.584 -0.322 0.000 1.181 107 A CA 2.237 53.794 52.037 -0.800 0.000 0.627 107 A CB -0.513 17.654 19.000 -1.389 0.000 0.818 107 A HN 0.637 nan 8.150 nan 0.000 0.445 108 Q N -1.422 118.302 119.800 -0.126 0.000 2.050 108 Q HA -0.116 4.225 4.340 0.002 0.000 0.202 108 Q C 1.859 177.924 176.000 0.108 0.000 0.980 108 Q CA 1.790 57.602 55.803 0.016 0.000 0.840 108 Q CB -0.324 28.475 28.738 0.102 0.000 0.898 108 Q HN 0.755 nan 8.270 nan 0.000 0.424 109 F N 0.328 120.217 119.950 -0.102 0.000 2.102 109 F HA -0.225 4.303 4.527 0.002 0.000 0.298 109 F C 2.108 177.910 175.800 0.003 0.000 1.105 109 F CA 0.871 58.770 58.000 -0.168 0.000 1.239 109 F CB -0.093 38.646 39.000 -0.435 0.000 0.991 109 F HN 0.051 nan 8.300 nan 0.000 0.474 110 I N -0.281 120.405 120.570 0.194 0.000 2.208 110 I HA -0.273 3.898 4.170 0.002 0.000 0.245 110 I C 2.742 178.965 176.117 0.177 0.000 1.097 110 I CA 1.545 62.958 61.300 0.188 0.000 1.363 110 I CB -1.121 36.972 38.000 0.156 0.000 1.051 110 I HN 0.208 nan 8.210 nan 0.000 0.413 111 G N 0.329 109.199 108.800 0.117 0.000 2.418 111 G HA2 -0.222 3.739 3.960 0.002 0.000 0.217 111 G HA3 -0.222 3.739 3.960 0.002 0.000 0.217 111 G C 1.851 176.893 174.900 0.238 0.000 1.158 111 G CA 0.818 46.019 45.100 0.168 0.000 0.771 111 G HN 0.498 nan 8.290 nan 0.000 0.545 112 A N 1.198 124.124 122.820 0.176 0.000 1.873 112 A HA 0.300 4.621 4.320 0.002 0.000 0.215 112 A C 2.830 180.544 177.584 0.216 0.000 1.186 112 A CA 2.207 54.341 52.037 0.161 0.000 0.616 112 A CB -0.832 18.231 19.000 0.105 0.000 0.823 112 A HN 0.766 nan 8.150 nan 0.000 0.442 113 A N -0.635 122.369 122.820 0.306 0.000 1.902 113 A HA -0.042 4.279 4.320 0.002 0.000 0.217 113 A C 2.052 179.778 177.584 0.237 0.000 1.181 113 A CA 1.745 53.954 52.037 0.286 0.000 0.623 113 A CB -0.598 18.636 19.000 0.389 0.000 0.818 113 A HN 0.400 nan 8.150 nan 0.000 0.443 114 L N -0.112 121.280 121.223 0.281 0.000 2.012 114 L HA -0.100 4.241 4.340 0.002 0.000 0.210 114 L C 2.737 179.895 176.870 0.480 0.000 1.073 114 L CA 2.041 57.085 54.840 0.340 0.000 0.748 114 L CB -1.137 41.114 42.059 0.320 0.000 0.891 114 L HN 0.406 nan 8.230 nan 0.000 0.431 115 G N -2.436 106.639 108.800 0.458 0.000 2.418 115 G HA2 -0.267 3.694 3.960 0.002 0.000 0.217 115 G HA3 -0.267 3.694 3.960 0.002 0.000 0.217 115 G C 1.858 176.822 174.900 0.106 0.000 1.158 115 G CA 0.988 46.171 45.100 0.138 0.000 0.771 115 G HN 0.392 nan 8.290 nan 0.000 0.545 116 S N -0.263 115.477 115.700 0.068 0.000 2.345 116 S HA -0.037 4.434 4.470 0.002 0.000 0.220 116 S C 2.401 177.033 174.600 0.054 0.000 1.031 116 S CA 1.010 59.205 58.200 -0.010 0.000 0.996 116 S CB -0.268 62.919 63.200 -0.020 0.000 0.882 116 S HN 0.176 nan 8.310 nan 0.000 0.445 117 L N 1.551 122.840 121.223 0.111 0.000 2.012 117 L HA -0.056 4.285 4.340 0.002 0.000 0.210 117 L C 2.303 179.260 176.870 0.145 0.000 1.073 117 L CA 1.246 56.155 54.840 0.115 0.000 0.748 117 L CB -0.540 41.596 42.059 0.130 0.000 0.891 117 L HN 0.322 nan 8.230 nan 0.000 0.431 118 L N -1.802 119.569 121.223 0.247 0.000 2.017 118 L HA -0.263 4.078 4.340 0.002 0.000 0.208 118 L C 2.472 179.496 176.870 0.257 0.000 1.073 118 L CA 1.832 56.864 54.840 0.321 0.000 0.745 118 L CB -1.158 41.239 42.059 0.564 0.000 0.894 118 L HN 0.259 nan 8.230 nan 0.000 0.432 119 F N 0.293 120.186 119.950 -0.094 0.000 2.091 119 F HA -0.317 4.211 4.527 0.002 0.000 0.299 119 F C 2.441 178.086 175.800 -0.260 0.000 1.103 119 F CA 1.576 59.243 58.000 -0.555 0.000 1.228 119 F CB -0.260 38.171 39.000 -0.949 0.000 0.984 119 F HN 0.054 nan 8.300 nan 0.000 0.477 120 L N 0.932 122.190 121.223 0.058 0.000 1.990 120 L HA -0.189 4.152 4.340 0.002 0.000 0.213 120 L C 2.438 179.278 176.870 -0.050 0.000 1.072 120 L CA 2.305 57.154 54.840 0.015 0.000 0.755 120 L CB -1.599 40.477 42.059 0.028 0.000 0.889 120 L HN 0.177 nan 8.230 nan 0.000 0.432 121 A N -1.344 121.466 122.820 -0.017 0.000 1.883 121 A HA -0.264 4.057 4.320 0.002 0.000 0.217 121 A C 2.432 179.976 177.584 -0.068 0.000 1.186 121 A CA 1.947 53.974 52.037 -0.018 0.000 0.624 121 A CB -1.561 17.456 19.000 0.029 0.000 0.822 121 A HN 0.661 nan 8.150 nan 0.000 0.444 122 C N -1.539 117.693 119.300 -0.113 0.000 2.413 122 C HA -0.057 4.404 4.460 0.002 0.000 0.276 122 C C 2.734 177.578 174.990 -0.243 0.000 1.248 122 C CA 1.377 60.291 59.018 -0.174 0.000 1.742 122 C CB -1.029 26.572 27.740 -0.232 0.000 2.017 122 C HN 0.471 nan 8.230 nan 0.000 0.481 123 V N -0.943 118.777 119.914 -0.322 0.000 2.581 123 V HA 0.433 4.554 4.120 0.002 0.000 0.240 123 V C 1.105 177.111 176.094 -0.146 0.000 1.054 123 V CA 1.429 63.563 62.300 -0.277 0.000 1.076 123 V CB -0.694 30.909 31.823 -0.367 0.000 0.748 123 V HN 0.727 nan 8.190 nan 0.000 0.474 124 G N -0.327 108.406 108.800 -0.111 0.000 2.381 124 G HA2 -0.002 3.959 3.960 0.002 0.000 0.672 124 G HA3 -0.002 3.959 3.960 0.002 0.000 0.672 124 G C -2.614 172.257 174.900 -0.048 0.000 1.324 124 G CA -0.208 44.852 45.100 -0.066 0.000 0.975 124 G HN 0.051 nan 8.290 nan 0.000 0.593 125 P HA 0.012 nan 4.420 nan 0.000 0.218 125 P C 2.249 179.531 177.300 -0.031 0.000 1.148 125 P CA 2.570 65.652 63.100 -0.030 0.000 0.822 125 P CB -0.033 31.651 31.700 -0.027 0.000 0.784 126 A N 0.633 123.433 122.820 -0.034 0.000 1.958 126 A HA -0.266 4.055 4.320 0.002 0.000 0.221 126 A C 2.359 179.927 177.584 -0.027 0.000 1.178 126 A CA 2.453 54.471 52.037 -0.033 0.000 0.642 126 A CB -1.687 17.292 19.000 -0.035 0.000 0.816 126 A HN 0.233 nan 8.150 nan 0.000 0.453 127 A N -0.910 121.902 122.820 -0.014 0.000 1.986 127 A HA 0.073 4.394 4.320 0.002 0.000 0.220 127 A C 2.356 179.935 177.584 -0.009 0.000 1.171 127 A CA 2.543 54.596 52.037 0.026 0.000 0.640 127 A CB -0.700 18.347 19.000 0.078 0.000 0.811 127 A HN 1.164 nan 8.150 nan 0.000 0.451 128 A N -1.274 121.529 122.820 -0.030 0.000 1.938 128 A HA 0.143 4.464 4.320 0.002 0.000 0.207 128 A C 2.335 179.881 177.584 -0.063 0.000 1.292 128 A CA 1.673 53.677 52.037 -0.055 0.000 0.700 128 A CB -1.043 17.925 19.000 -0.053 0.000 0.947 128 A HN 0.662 nan 8.150 nan 0.000 0.476 129 T N -1.874 112.649 114.554 -0.051 0.000 2.833 129 T HA -0.085 4.266 4.350 0.002 0.000 0.269 129 T C 1.538 176.206 174.700 -0.054 0.000 1.054 129 T CA 1.865 63.934 62.100 -0.052 0.000 1.135 129 T CB -0.408 68.436 68.868 -0.041 0.000 0.869 129 T HN 0.094 nan 8.240 nan 0.000 0.466 130 V N 0.573 120.457 119.914 -0.050 0.000 2.922 130 V HA 0.387 4.508 4.120 0.002 0.000 0.242 130 V C 2.791 178.848 176.094 -0.062 0.000 1.094 130 V CA 0.884 63.153 62.300 -0.052 0.000 1.106 130 V CB -0.552 31.245 31.823 -0.043 0.000 0.799 130 V HN 0.589 nan 8.190 nan 0.000 0.474 131 G N -0.463 108.301 108.800 -0.060 0.000 2.887 131 G HA2 0.341 4.302 3.960 0.002 0.000 0.211 131 G HA3 0.341 4.302 3.960 0.002 0.000 0.211 131 G C 1.370 176.212 174.900 -0.097 0.000 1.152 131 G CA 0.648 45.704 45.100 -0.073 0.000 0.769 131 G HN 0.884 nan 8.290 nan 0.000 0.541 132 G N 0.572 109.313 108.800 -0.098 0.000 2.187 132 G HA2 -0.311 3.650 3.960 0.002 0.000 0.261 132 G HA3 -0.311 3.650 3.960 0.002 0.000 0.261 132 G C 0.874 175.696 174.900 -0.129 0.000 1.000 132 G CA 0.323 45.351 45.100 -0.120 0.000 0.718 132 G HN 1.133 nan 8.290 nan 0.000 0.519 133 L N -2.499 118.650 121.223 -0.124 0.000 3.976 133 L HA -0.250 4.091 4.340 0.002 0.000 0.418 133 L C 1.952 178.706 176.870 -0.194 0.000 1.177 133 L CA 0.893 55.636 54.840 -0.161 0.000 0.968 133 L CB -1.543 40.438 42.059 -0.131 0.000 1.933 133 L HN 1.969 nan 8.230 nan 0.000 0.976 134 G N -0.892 107.810 108.800 -0.164 0.000 2.283 134 G HA2 -0.146 3.815 3.960 0.002 0.000 0.280 134 G HA3 -0.146 3.815 3.960 0.002 0.000 0.280 134 G C 0.508 175.377 174.900 -0.051 0.000 1.029 134 G CA 0.628 45.661 45.100 -0.112 0.000 0.840 134 G HN 1.250 nan 8.290 nan 0.000 0.505 135 A N 0.116 122.900 122.820 -0.059 0.000 2.425 135 A HA 0.699 5.020 4.320 0.002 0.000 0.249 135 A C 1.044 178.635 177.584 0.012 0.000 1.084 135 A CA 0.874 52.917 52.037 0.010 0.000 0.781 135 A CB 0.296 19.287 19.000 -0.016 0.000 1.019 135 A HN 1.612 nan 8.150 nan 0.000 0.490 136 T N -0.519 114.025 114.554 -0.018 0.000 2.909 136 T HA 0.710 5.061 4.350 0.002 0.000 0.289 136 T C -0.127 174.548 174.700 -0.040 0.000 1.005 136 T CA 0.084 62.095 62.100 -0.148 0.000 1.084 136 T CB 1.363 69.876 68.868 -0.592 0.000 0.975 136 T HN 2.039 nan 8.240 nan 0.000 0.509 137 A N 2.765 125.620 122.820 0.059 0.000 2.590 137 A HA 0.717 5.038 4.320 0.002 0.000 0.294 137 A C -3.179 174.414 177.584 0.015 0.000 1.046 137 A CA -1.649 50.394 52.037 0.010 0.000 0.684 137 A CB 0.346 19.110 19.000 -0.394 0.000 1.279 137 A HN 0.622 nan 8.150 nan 0.000 0.415 138 P HA 0.376 nan 4.420 nan 0.000 0.269 138 P C -0.716 176.636 177.300 0.088 0.000 1.211 138 P CA 0.384 63.559 63.100 0.124 0.000 0.781 138 P CB 0.131 31.880 31.700 0.081 0.000 0.877 139 F N 0.787 120.761 119.950 0.040 0.000 2.450 139 F HA 0.404 4.932 4.527 0.002 0.000 0.328 139 F C -1.643 174.242 175.800 0.141 0.000 1.068 139 F CA -2.363 55.668 58.000 0.052 0.000 1.007 139 F CB -0.266 38.729 39.000 -0.009 0.000 1.251 139 F HN 0.158 nan 8.300 nan 0.000 0.492 140 P HA 0.106 nan 4.420 nan 0.000 0.256 140 P C 0.368 177.863 177.300 0.325 0.000 1.173 140 P CA 1.152 64.424 63.100 0.286 0.000 0.768 140 P CB -0.092 31.792 31.700 0.307 0.000 0.758 141 G N 3.131 112.044 108.800 0.188 0.000 2.132 141 G HA2 -0.180 3.781 3.960 0.002 0.000 0.228 141 G HA3 -0.180 3.781 3.960 0.002 0.000 0.228 141 G C -0.105 174.864 174.900 0.115 0.000 1.000 141 G CA -0.597 44.574 45.100 0.118 0.000 0.693 141 G HN 0.481 nan 8.290 nan 0.000 0.515 142 I N 1.540 122.202 120.570 0.154 0.000 2.411 142 I HA 0.471 4.642 4.170 0.002 0.000 0.284 142 I C 1.171 177.355 176.117 0.112 0.000 1.012 142 I CA -0.377 61.001 61.300 0.131 0.000 1.119 142 I CB 0.785 38.899 38.000 0.190 0.000 1.261 142 I HN 0.155 nan 8.210 nan 0.000 0.448 143 G N 4.913 113.746 108.800 0.055 0.000 2.651 143 G HA2 0.086 4.047 3.960 0.002 0.000 0.260 143 G HA3 0.086 4.047 3.960 0.002 0.000 0.260 143 G C 0.741 175.675 174.900 0.056 0.000 1.216 143 G CA -0.129 44.996 45.100 0.043 0.000 0.913 143 G HN 0.691 nan 8.290 nan 0.000 0.535 144 Y N -1.258 119.086 120.300 0.075 0.000 2.242 144 Y HA 0.063 4.614 4.550 0.002 0.000 0.291 144 Y C 2.451 178.362 175.900 0.018 0.000 1.137 144 Y CA 1.015 59.150 58.100 0.058 0.000 1.181 144 Y CB -0.848 37.651 38.460 0.065 0.000 0.989 144 Y HN 0.437 nan 8.280 nan 0.000 0.527 145 G N 0.652 109.056 108.800 -0.659 0.000 2.491 145 G HA2 -0.308 3.652 3.960 0.002 0.000 0.218 145 G HA3 -0.308 3.652 3.960 0.002 0.000 0.218 145 G C 1.412 176.212 174.900 -0.167 0.000 1.180 145 G CA 1.339 46.191 45.100 -0.412 0.000 0.774 145 G HN 0.586 nan 8.290 nan 0.000 0.562 146 Q N 0.217 119.933 119.800 -0.140 0.000 2.172 146 Q HA 0.211 4.552 4.340 0.002 0.000 0.200 146 Q C 2.930 178.909 176.000 -0.036 0.000 0.964 146 Q CA 0.918 56.678 55.803 -0.072 0.000 0.855 146 Q CB -0.207 28.501 28.738 -0.051 0.000 0.918 146 Q HN 0.469 nan 8.270 nan 0.000 0.444 147 A N 1.637 124.449 122.820 -0.014 0.000 1.902 147 A HA -0.182 4.139 4.320 0.002 0.000 0.217 147 A C 2.197 179.748 177.584 -0.056 0.000 1.181 147 A CA 1.547 53.581 52.037 -0.004 0.000 0.623 147 A CB -0.752 18.265 19.000 0.029 0.000 0.818 147 A HN 0.520 nan 8.150 nan 0.000 0.443 148 I N -2.755 117.784 120.570 -0.052 0.000 2.353 148 I HA -0.072 4.099 4.170 0.002 0.000 0.248 148 I C 2.167 178.259 176.117 -0.042 0.000 1.119 148 I CA 1.305 62.568 61.300 -0.062 0.000 1.417 148 I CB -0.391 37.593 38.000 -0.026 0.000 1.078 148 I HN 0.190 nan 8.210 nan 0.000 0.421 149 L N 1.753 122.952 121.223 -0.041 0.000 2.056 149 L HA -0.137 4.204 4.340 0.002 0.000 0.207 149 L C 2.725 179.572 176.870 -0.037 0.000 1.078 149 L CA 2.620 57.434 54.840 -0.043 0.000 0.749 149 L CB -0.948 41.079 42.059 -0.054 0.000 0.901 149 L HN 0.605 nan 8.230 nan 0.000 0.433 150 T N -3.994 110.540 114.554 -0.033 0.000 2.867 150 T HA -0.121 4.230 4.350 0.002 0.000 0.268 150 T C 1.759 176.451 174.700 -0.014 0.000 1.057 150 T CA 1.055 63.139 62.100 -0.027 0.000 1.136 150 T CB -0.412 68.439 68.868 -0.028 0.000 0.874 150 T HN 0.355 nan 8.240 nan 0.000 0.466 151 E N 1.185 121.380 120.200 -0.008 0.000 2.152 151 E HA 0.105 4.456 4.350 0.002 0.000 0.192 151 E C 2.508 179.122 176.600 0.025 0.000 0.983 151 E CA 1.077 57.485 56.400 0.014 0.000 0.818 151 E CB -0.377 29.323 29.700 0.001 0.000 0.758 151 E HN 0.725 nan 8.360 nan 0.000 0.467 152 A N 1.112 123.940 122.820 0.014 0.000 1.872 152 A HA -0.069 4.252 4.320 0.002 0.000 0.214 152 A C 2.247 179.875 177.584 0.074 0.000 1.187 152 A CA 0.684 52.744 52.037 0.039 0.000 0.614 152 A CB -0.530 18.475 19.000 0.009 0.000 0.826 152 A HN 0.137 nan 8.150 nan 0.000 0.442 153 I N -0.075 120.511 120.570 0.026 0.000 2.361 153 I HA -0.196 3.975 4.170 0.002 0.000 0.251 153 I C 2.565 178.751 176.117 0.115 0.000 1.133 153 I CA 0.933 62.257 61.300 0.039 0.000 1.413 153 I CB -0.434 37.553 38.000 -0.021 0.000 1.073 153 I HN 0.418 nan 8.210 nan 0.000 0.424 154 G N 0.457 109.295 108.800 0.065 0.000 2.434 154 G HA2 -0.192 3.769 3.960 0.002 0.000 0.214 154 G HA3 -0.192 3.769 3.960 0.002 0.000 0.214 154 G C 1.582 176.523 174.900 0.068 0.000 1.202 154 G CA 1.250 46.377 45.100 0.044 0.000 0.788 154 G HN 0.314 nan 8.290 nan 0.000 0.539 155 T N 0.716 115.316 114.554 0.077 0.000 3.035 155 T HA -0.003 4.348 4.350 0.002 0.000 0.268 155 T C 1.805 176.564 174.700 0.098 0.000 1.109 155 T CA 0.614 62.753 62.100 0.066 0.000 1.119 155 T CB -0.141 68.764 68.868 0.062 0.000 0.900 155 T HN 0.264 nan 8.240 nan 0.000 0.503 156 F N 1.967 121.922 119.950 0.009 0.000 2.113 156 F HA 0.011 4.539 4.527 0.002 0.000 0.297 156 F C 1.876 177.688 175.800 0.021 0.000 1.103 156 F CA 0.764 58.778 58.000 0.023 0.000 1.248 156 F CB -0.443 38.570 39.000 0.022 0.000 0.999 156 F HN 0.052 nan 8.300 nan 0.000 0.475 157 L N 0.157 121.404 121.223 0.041 0.000 2.046 157 L HA -0.116 4.225 4.340 0.002 0.000 0.208 157 L C 2.215 179.011 176.870 -0.124 0.000 1.077 157 L CA 1.542 56.334 54.840 -0.081 0.000 0.747 157 L CB -1.158 40.936 42.059 0.059 0.000 0.896 157 L HN 0.359 nan 8.230 nan 0.000 0.432 158 L N -0.612 120.569 121.223 -0.069 0.000 1.956 158 L HA -0.259 4.082 4.340 0.002 0.000 0.216 158 L C 2.472 179.271 176.870 -0.119 0.000 1.073 158 L CA 2.596 57.391 54.840 -0.075 0.000 0.762 158 L CB -0.979 41.052 42.059 -0.046 0.000 0.889 158 L HN 0.435 nan 8.230 nan 0.000 0.433 159 M N -1.079 118.444 119.600 -0.128 0.000 2.149 159 M HA -0.182 4.299 4.480 0.002 0.000 0.261 159 M C 2.050 178.217 176.300 -0.221 0.000 1.064 159 M CA 1.665 56.877 55.300 -0.148 0.000 1.102 159 M CB -0.739 31.804 32.600 -0.095 0.000 1.369 159 M HN 0.371 nan 8.290 nan 0.000 0.408 160 L N -0.824 120.216 121.223 -0.304 0.000 2.081 160 L HA -0.175 4.166 4.340 0.002 0.000 0.212 160 L C 2.183 178.923 176.870 -0.217 0.000 1.080 160 L CA 1.563 56.226 54.840 -0.295 0.000 0.754 160 L CB -0.710 41.094 42.059 -0.425 0.000 0.893 160 L HN 0.190 nan 8.230 nan 0.000 0.433 161 V N -0.606 119.203 119.914 -0.174 0.000 2.453 161 V HA -0.257 3.864 4.120 0.002 0.000 0.247 161 V C 2.377 178.373 176.094 -0.164 0.000 1.048 161 V CA 1.821 64.043 62.300 -0.129 0.000 1.049 161 V CB -0.320 31.454 31.823 -0.082 0.000 0.672 161 V HN 0.394 nan 8.190 nan 0.000 0.457 162 I N -0.673 119.789 120.570 -0.180 0.000 2.264 162 I HA -0.280 3.891 4.170 0.002 0.000 0.248 162 I C 2.510 178.468 176.117 -0.265 0.000 1.111 162 I CA 1.318 62.504 61.300 -0.190 0.000 1.382 162 I CB -0.339 37.556 38.000 -0.175 0.000 1.060 162 I HN 0.270 nan 8.210 nan 0.000 0.418 163 M N 0.123 119.486 119.600 -0.395 0.000 2.099 163 M HA -0.065 4.416 4.480 0.002 0.000 0.262 163 M C 2.438 178.314 176.300 -0.705 0.000 1.067 163 M CA 1.880 56.771 55.300 -0.680 0.000 1.124 163 M CB -1.763 30.130 32.600 -1.180 0.000 1.353 163 M HN 0.305 nan 8.290 nan 0.000 0.410 164 G N -1.363 107.115 108.800 -0.536 0.000 2.448 164 G HA2 0.004 3.965 3.960 0.002 0.000 0.218 164 G HA3 0.004 3.965 3.960 0.002 0.000 0.218 164 G C 1.420 176.269 174.900 -0.085 0.000 1.135 164 G CA 0.539 45.526 45.100 -0.188 0.000 0.784 164 G HN 0.375 nan 8.290 nan 0.000 0.543 165 V N -0.856 118.995 119.914 -0.105 0.000 3.432 165 V HA 0.658 4.779 4.120 0.002 0.000 0.298 165 V C 1.454 177.521 176.094 -0.046 0.000 1.464 165 V CA 1.181 63.454 62.300 -0.045 0.000 1.046 165 V CB 0.752 32.563 31.823 -0.020 0.000 0.887 165 V HN 0.413 nan 8.190 nan 0.000 0.441 166 A N -1.016 121.749 122.820 -0.091 0.000 1.852 166 A HA 0.248 4.569 4.320 0.002 0.000 0.205 166 A C 1.580 179.112 177.584 -0.086 0.000 1.757 166 A CA 1.115 53.102 52.037 -0.084 0.000 1.088 166 A CB 0.219 19.153 19.000 -0.110 0.000 1.079 166 A HN 0.161 nan 8.150 nan 0.000 0.524 167 V N 1.309 121.143 119.914 -0.133 0.000 2.488 167 V HA -0.044 4.077 4.120 0.002 0.000 0.246 167 V C 0.819 176.867 176.094 -0.077 0.000 1.046 167 V CA 1.285 63.517 62.300 -0.114 0.000 1.053 167 V CB -0.549 31.176 31.823 -0.162 0.000 0.679 167 V HN 0.531 nan 8.190 nan 0.000 0.458 168 D N 1.136 121.485 120.400 -0.085 0.000 2.401 168 D HA -0.027 4.614 4.640 0.002 0.000 0.254 168 D C 1.346 177.652 176.300 0.010 0.000 1.192 168 D CA 0.073 54.072 54.000 -0.003 0.000 0.885 168 D CB 1.079 41.917 40.800 0.063 0.000 1.147 168 D HN 0.342 nan 8.370 nan 0.000 0.478 169 E N 3.561 123.770 120.200 0.016 0.000 2.208 169 E HA -0.264 4.087 4.350 0.002 0.000 0.202 169 E C 1.388 178.001 176.600 0.021 0.000 1.014 169 E CA 0.816 57.226 56.400 0.016 0.000 0.819 169 E CB -0.001 29.707 29.700 0.013 0.000 0.735 169 E HN 0.512 nan 8.360 nan 0.000 0.469 170 R N 0.699 121.215 120.500 0.026 0.000 2.320 170 R HA 0.181 4.522 4.340 0.002 0.000 0.211 170 R C 0.074 176.390 176.300 0.027 0.000 0.931 170 R CA -0.009 56.106 56.100 0.025 0.000 1.071 170 R CB 0.215 30.529 30.300 0.023 0.000 1.025 170 R HN -0.008 nan 8.270 nan 0.000 0.495 171 A N 2.318 125.154 122.820 0.028 0.000 2.388 171 A HA 0.315 4.636 4.320 0.002 0.000 0.257 171 A C -2.130 175.486 177.584 0.052 0.000 1.095 171 A CA -1.304 50.750 52.037 0.028 0.000 0.791 171 A CB 0.127 19.137 19.000 0.017 0.000 1.029 171 A HN 0.132 nan 8.150 nan 0.000 0.489 172 P HA 0.269 nan 4.420 nan 0.000 0.271 172 P C -2.730 174.717 177.300 0.245 0.000 1.233 172 P CA -0.977 62.203 63.100 0.134 0.000 0.764 172 P CB 0.096 31.832 31.700 0.061 0.000 0.825 173 P HA 0.197 nan 4.420 nan 0.000 0.275 173 P C 1.064 178.454 177.300 0.150 0.000 1.227 173 P CA 0.535 63.721 63.100 0.145 0.000 0.781 173 P CB 0.468 32.223 31.700 0.091 0.000 0.906 174 G N 1.198 110.066 108.800 0.113 0.000 2.234 174 G HA2 -0.338 3.623 3.960 0.002 0.000 0.235 174 G HA3 -0.338 3.623 3.960 0.002 0.000 0.235 174 G C 0.790 175.725 174.900 0.059 0.000 0.997 174 G CA -0.077 45.067 45.100 0.073 0.000 0.623 174 G HN 0.431 nan 8.290 nan 0.000 0.514 175 F N 1.617 121.636 119.950 0.115 0.000 2.293 175 F HA 0.389 4.916 4.527 0.001 0.000 0.297 175 F C 2.946 178.777 175.800 0.052 0.000 1.089 175 F CA 1.644 59.709 58.000 0.109 0.000 1.377 175 F CB -0.414 38.622 39.000 0.059 0.000 1.051 175 F HN 0.341 nan 8.300 nan 0.000 0.511 176 A N 0.960 123.856 122.820 0.128 0.000 1.887 176 A HA -0.342 3.979 4.320 0.002 0.000 0.225 176 A C 2.590 180.078 177.584 -0.159 0.000 1.464 176 A CA 2.651 54.668 52.037 -0.034 0.000 0.717 176 A CB -1.676 17.270 19.000 -0.091 0.000 0.848 176 A HN 0.427 nan 8.150 nan 0.000 0.477 177 G N -1.040 107.462 108.800 -0.497 0.000 2.459 177 G HA2 -0.151 3.810 3.960 0.002 0.000 0.217 177 G HA3 -0.151 3.810 3.960 0.002 0.000 0.217 177 G C 1.525 176.311 174.900 -0.191 0.000 1.183 177 G CA 1.390 46.068 45.100 -0.704 0.000 0.776 177 G HN 0.590 nan 8.290 nan 0.000 0.552 178 L N 0.587 121.874 121.223 0.107 0.000 1.994 178 L HA -0.036 4.305 4.340 0.002 0.000 0.208 178 L C 3.043 179.995 176.870 0.138 0.000 1.071 178 L CA 1.522 56.507 54.840 0.241 0.000 0.745 178 L CB -0.595 41.645 42.059 0.303 0.000 0.892 178 L HN 0.106 nan 8.230 nan 0.000 0.431 179 V N -0.179 119.817 119.914 0.137 0.000 2.261 179 V HA -0.330 3.791 4.120 0.002 0.000 0.246 179 V C 2.502 178.620 176.094 0.040 0.000 1.047 179 V CA 2.266 64.625 62.300 0.098 0.000 1.015 179 V CB -0.531 31.351 31.823 0.097 0.000 0.642 179 V HN 0.418 nan 8.190 nan 0.000 0.446 180 I N 0.631 121.200 120.570 -0.001 0.000 2.194 180 I HA -0.239 3.932 4.170 0.002 0.000 0.246 180 I C 2.518 178.631 176.117 -0.007 0.000 1.093 180 I CA 1.863 63.147 61.300 -0.027 0.000 1.355 180 I CB -0.880 37.080 38.000 -0.066 0.000 1.046 180 I HN 0.445 nan 8.210 nan 0.000 0.413 181 G N 0.792 109.596 108.800 0.007 0.000 2.414 181 G HA2 -0.167 3.794 3.960 0.002 0.000 0.215 181 G HA3 -0.167 3.794 3.960 0.002 0.000 0.215 181 G C 1.677 176.604 174.900 0.045 0.000 1.188 181 G CA 0.311 45.429 45.100 0.030 0.000 0.783 181 G HN 0.250 nan 8.290 nan 0.000 0.537 182 L N 0.623 121.882 121.223 0.060 0.000 2.081 182 L HA -0.148 4.193 4.340 0.002 0.000 0.212 182 L C 3.196 180.107 176.870 0.068 0.000 1.080 182 L CA 1.617 56.502 54.840 0.076 0.000 0.754 182 L CB -0.801 41.318 42.059 0.099 0.000 0.893 182 L HN 0.208 nan 8.230 nan 0.000 0.433 183 T N -0.564 114.017 114.554 0.044 0.000 2.652 183 T HA -0.182 4.169 4.350 0.002 0.000 0.267 183 T C 2.006 176.713 174.700 0.012 0.000 1.039 183 T CA 1.543 63.659 62.100 0.026 0.000 1.153 183 T CB -0.302 68.568 68.868 0.003 0.000 0.863 183 T HN 0.067 nan 8.240 nan 0.000 0.428 184 V N 1.508 121.421 119.914 -0.001 0.000 2.282 184 V HA -0.195 3.926 4.120 0.002 0.000 0.249 184 V C 2.881 178.955 176.094 -0.034 0.000 1.057 184 V CA 2.108 64.390 62.300 -0.031 0.000 1.032 184 V CB -1.489 30.321 31.823 -0.022 0.000 0.645 184 V HN 0.634 nan 8.190 nan 0.000 0.447 185 G N -0.133 108.674 108.800 0.012 0.000 2.469 185 G HA2 -0.234 3.727 3.960 0.002 0.000 0.219 185 G HA3 -0.234 3.727 3.960 0.002 0.000 0.219 185 G C 1.606 176.551 174.900 0.076 0.000 1.150 185 G CA 1.165 46.280 45.100 0.025 0.000 0.763 185 G HN 0.620 nan 8.290 nan 0.000 0.561 186 G N 1.004 109.861 108.800 0.094 0.000 2.421 186 G HA2 -0.161 3.800 3.960 0.002 0.000 0.216 186 G HA3 -0.161 3.800 3.960 0.002 0.000 0.216 186 G C 1.795 176.714 174.900 0.031 0.000 1.171 186 G CA 0.901 46.062 45.100 0.102 0.000 0.775 186 G HN 0.451 nan 8.290 nan 0.000 0.543 187 I N 0.699 121.260 120.570 -0.015 0.000 2.179 187 I HA -0.159 4.012 4.170 0.002 0.000 0.242 187 I C 2.680 178.722 176.117 -0.125 0.000 1.088 187 I CA 0.823 62.086 61.300 -0.061 0.000 1.357 187 I CB -0.223 37.738 38.000 -0.065 0.000 1.051 187 I HN 0.146 nan 8.210 nan 0.000 0.409 188 I N 0.278 120.762 120.570 -0.144 0.000 2.163 188 I HA -0.308 3.863 4.170 0.002 0.000 0.243 188 I C 2.579 178.559 176.117 -0.228 0.000 1.085 188 I CA 1.638 62.807 61.300 -0.219 0.000 1.347 188 I CB -0.760 37.131 38.000 -0.182 0.000 1.044 188 I HN 0.270 nan 8.210 nan 0.000 0.408 189 T N 0.313 114.842 114.554 -0.042 0.000 2.653 189 T HA -0.208 4.143 4.350 0.002 0.000 0.268 189 T C 1.855 176.455 174.700 -0.166 0.000 1.035 189 T CA 2.311 64.424 62.100 0.022 0.000 1.154 189 T CB -0.365 68.620 68.868 0.195 0.000 0.862 189 T HN 0.427 nan 8.240 nan 0.000 0.441 190 T N 1.732 116.190 114.554 -0.160 0.000 2.770 190 T HA 0.125 4.476 4.350 0.002 0.000 0.258 190 T C 1.863 176.381 174.700 -0.303 0.000 1.039 190 T CA 0.517 62.507 62.100 -0.183 0.000 1.143 190 T CB -0.113 68.692 68.868 -0.104 0.000 0.866 190 T HN 0.169 nan 8.240 nan 0.000 0.428 191 I N 1.779 122.161 120.570 -0.313 0.000 2.928 191 I HA 0.075 4.246 4.170 0.002 0.000 0.266 191 I C 2.709 178.490 176.117 -0.560 0.000 1.234 191 I CA 0.510 61.613 61.300 -0.329 0.000 1.483 191 I CB -1.768 36.108 38.000 -0.207 0.000 1.097 191 I HN 0.282 nan 8.210 nan 0.000 0.455 192 G N 1.461 109.720 108.800 -0.903 0.000 2.529 192 G HA2 -0.352 3.609 3.960 0.002 0.000 0.219 192 G HA3 -0.352 3.609 3.960 0.002 0.000 0.219 192 G C 1.381 175.303 174.900 -1.631 0.000 1.177 192 G CA 1.052 45.204 45.100 -1.579 0.000 0.773 192 G HN 0.398 nan 8.290 nan 0.000 0.573 193 N N -0.272 117.455 118.700 -1.622 0.000 2.434 193 N HA 0.210 4.951 4.740 0.002 0.000 0.196 193 N C 1.663 176.358 175.510 -1.359 0.000 1.183 193 N CA 0.003 52.143 53.050 -1.515 0.000 0.849 193 N CB -0.020 37.983 38.487 -0.806 0.000 0.992 193 N HN 0.443 nan 8.380 nan 0.000 0.460 194 I N -2.353 117.742 120.570 -0.791 0.000 3.565 194 I HA 0.042 4.213 4.170 0.002 0.000 0.287 194 I C 1.213 177.329 176.117 -0.001 0.000 1.193 194 I CA 0.717 61.869 61.300 -0.246 0.000 1.402 194 I CB 0.436 38.370 38.000 -0.109 0.000 1.284 194 I HN 0.198 nan 8.210 nan 0.000 0.454 195 T N -3.295 111.250 114.554 -0.016 0.000 3.130 195 T HA 0.361 4.712 4.350 0.002 0.000 0.288 195 T C 1.277 176.170 174.700 0.323 0.000 0.936 195 T CA 0.399 62.656 62.100 0.262 0.000 0.897 195 T CB 0.845 69.843 68.868 0.217 0.000 1.178 195 T HN 0.415 nan 8.240 nan 0.000 0.543 196 G N 1.443 110.356 108.800 0.189 0.000 2.159 196 G HA2 -0.269 3.692 3.960 0.002 0.000 0.256 196 G HA3 -0.269 3.692 3.960 0.002 0.000 0.256 196 G C 0.300 175.185 174.900 -0.025 0.000 0.977 196 G CA 0.353 45.569 45.100 0.194 0.000 0.652 196 G HN 1.587 nan 8.290 nan 0.000 0.531 197 S N -0.984 114.657 115.700 -0.098 0.000 3.255 197 S HA -0.185 4.286 4.470 0.002 0.000 0.358 197 S C 1.655 176.157 174.600 -0.163 0.000 0.915 197 S CA 1.456 59.565 58.200 -0.151 0.000 1.335 197 S CB -1.104 61.928 63.200 -0.280 0.000 0.938 197 S HN 2.052 nan 8.310 nan 0.000 0.550 198 S N 2.758 118.425 115.700 -0.054 0.000 2.341 198 S HA 0.124 4.595 4.470 0.002 0.000 0.216 198 S C 1.261 175.831 174.600 -0.050 0.000 1.034 198 S CA 1.362 59.510 58.200 -0.086 0.000 0.964 198 S CB -0.357 62.776 63.200 -0.111 0.000 0.882 198 S HN 1.298 nan 8.310 nan 0.000 0.469 199 L N 0.867 122.105 121.223 0.025 0.000 4.625 199 L HA -0.135 4.206 4.340 0.002 0.000 0.428 199 L C -0.247 176.641 176.870 0.030 0.000 1.129 199 L CA 0.983 55.834 54.840 0.018 0.000 0.978 199 L CB -2.363 39.678 42.059 -0.030 0.000 2.043 199 L HN 0.533 nan 8.230 nan 0.000 0.847 200 N N -2.079 116.645 118.700 0.040 0.000 2.905 200 N HA 0.275 5.016 4.740 0.002 0.000 0.255 200 N C -2.223 173.297 175.510 0.017 0.000 1.199 200 N CA -1.122 51.948 53.050 0.033 0.000 0.911 200 N CB 1.722 40.227 38.487 0.030 0.000 1.550 200 N HN -0.362 nan 8.380 nan 0.000 0.599 201 P HA -0.071 nan 4.420 nan 0.000 0.215 201 P C 1.036 178.298 177.300 -0.063 0.000 1.153 201 P CA 1.727 64.827 63.100 0.000 0.000 0.853 201 P CB 0.319 32.085 31.700 0.110 0.000 0.788 202 A N -0.183 122.540 122.820 -0.161 0.000 1.969 202 A HA -0.183 4.138 4.320 0.002 0.000 0.218 202 A C 2.381 179.892 177.584 -0.122 0.000 1.169 202 A CA 1.223 53.018 52.037 -0.403 0.000 0.635 202 A CB -1.008 17.860 19.000 -0.221 0.000 0.810 202 A HN 0.003 nan 8.150 nan 0.000 0.445 203 R N -0.405 120.074 120.500 -0.035 0.000 2.148 203 R HA -0.059 4.282 4.340 0.002 0.000 0.223 203 R C 1.606 177.888 176.300 -0.031 0.000 1.088 203 R CA 1.851 57.958 56.100 0.011 0.000 0.985 203 R CB -0.688 29.654 30.300 0.071 0.000 0.880 203 R HN 0.450 nan 8.270 nan 0.000 0.451 204 T N 0.888 115.392 114.554 -0.084 0.000 2.809 204 T HA -0.069 4.282 4.350 0.002 0.000 0.260 204 T C 1.369 175.961 174.700 -0.181 0.000 1.039 204 T CA 1.167 63.125 62.100 -0.236 0.000 1.141 204 T CB -0.398 68.240 68.868 -0.383 0.000 0.869 204 T HN 0.258 nan 8.240 nan 0.000 0.437 205 F N 2.288 122.186 119.950 -0.087 0.000 2.043 205 F HA -0.139 4.389 4.527 0.002 0.000 0.297 205 F C 2.344 178.108 175.800 -0.059 0.000 1.118 205 F CA 1.736 59.690 58.000 -0.077 0.000 1.202 205 F CB -1.006 37.839 39.000 -0.258 0.000 0.965 205 F HN 0.189 nan 8.300 nan 0.000 0.482 206 G N 0.487 109.331 108.800 0.073 0.000 2.719 206 G HA2 -0.317 3.644 3.960 0.002 0.000 0.219 206 G HA3 -0.317 3.644 3.960 0.002 0.000 0.219 206 G C -0.627 174.207 174.900 -0.110 0.000 1.234 206 G CA 1.341 46.447 45.100 0.010 0.000 0.788 206 G HN 0.329 nan 8.290 nan 0.000 0.619 207 P HA -0.147 nan 4.420 nan 0.000 0.215 207 P C 1.447 178.671 177.300 -0.127 0.000 1.157 207 P CA 1.233 64.279 63.100 -0.089 0.000 0.874 207 P CB -0.188 31.486 31.700 -0.044 0.000 0.790 208 Y N -1.004 119.009 120.300 -0.479 0.000 2.193 208 Y HA -0.173 4.378 4.550 0.002 0.000 0.285 208 Y C 2.362 177.824 175.900 -0.731 0.000 1.166 208 Y CA 0.749 58.347 58.100 -0.836 0.000 1.181 208 Y CB -1.512 36.099 38.460 -1.415 0.000 0.976 208 Y HN -0.117 nan 8.280 nan 0.000 0.520 209 L N -0.352 120.664 121.223 -0.345 0.000 1.988 209 L HA -0.055 4.286 4.340 0.002 0.000 0.207 209 L C 2.590 179.426 176.870 -0.057 0.000 1.071 209 L CA 2.233 57.020 54.840 -0.089 0.000 0.744 209 L CB -1.256 40.640 42.059 -0.273 0.000 0.893 209 L HN 0.192 nan 8.230 nan 0.000 0.433 210 G N -1.061 107.687 108.800 -0.088 0.000 2.476 210 G HA2 -0.337 3.624 3.960 0.002 0.000 0.218 210 G HA3 -0.337 3.624 3.960 0.002 0.000 0.218 210 G C 1.256 176.115 174.900 -0.070 0.000 1.164 210 G CA 1.091 46.160 45.100 -0.052 0.000 0.768 210 G HN 0.446 nan 8.290 nan 0.000 0.560 211 D N 0.679 121.001 120.400 -0.130 0.000 2.092 211 D HA -0.127 4.514 4.640 0.002 0.000 0.193 211 D C 3.011 179.239 176.300 -0.120 0.000 0.994 211 D CA 1.766 55.672 54.000 -0.156 0.000 0.828 211 D CB -0.533 40.110 40.800 -0.262 0.000 0.963 211 D HN 0.460 nan 8.370 nan 0.000 0.450 212 S N -0.188 115.447 115.700 -0.109 0.000 2.481 212 S HA -0.041 4.430 4.470 0.002 0.000 0.231 212 S C 2.040 176.669 174.600 0.049 0.000 0.996 212 S CA 0.206 58.415 58.200 0.015 0.000 0.942 212 S CB -0.342 63.001 63.200 0.238 0.000 0.768 212 S HN 0.232 nan 8.310 nan 0.000 0.520 213 L N -0.480 120.759 121.223 0.027 0.000 2.179 213 L HA 0.324 4.665 4.340 0.002 0.000 0.208 213 L C 2.089 178.962 176.870 0.005 0.000 1.096 213 L CA 0.886 55.742 54.840 0.025 0.000 0.779 213 L CB -0.085 41.989 42.059 0.025 0.000 0.922 213 L HN 0.342 nan 8.230 nan 0.000 0.443 214 M N -0.438 119.153 119.600 -0.016 0.000 2.530 214 M HA 0.234 4.715 4.480 0.002 0.000 0.231 214 M C 1.025 177.309 176.300 -0.028 0.000 1.180 214 M CA 0.655 55.941 55.300 -0.023 0.000 0.985 214 M CB -0.074 32.505 32.600 -0.035 0.000 1.623 214 M HN 0.238 nan 8.290 nan 0.000 0.475 215 G N 0.300 109.088 108.800 -0.020 0.000 2.195 215 G HA2 -0.220 3.741 3.960 0.002 0.000 0.246 215 G HA3 -0.220 3.741 3.960 0.002 0.000 0.246 215 G C 0.217 175.096 174.900 -0.035 0.000 0.984 215 G CA 0.081 45.170 45.100 -0.019 0.000 0.633 215 G HN 0.476 nan 8.290 nan 0.000 0.525 216 I N 1.960 122.491 120.570 -0.064 0.000 2.377 216 I HA 0.257 4.428 4.170 0.002 0.000 0.282 216 I C 0.146 176.170 176.117 -0.155 0.000 1.091 216 I CA -0.874 60.364 61.300 -0.103 0.000 1.207 216 I CB 0.844 38.767 38.000 -0.129 0.000 1.429 216 I HN 0.112 nan 8.210 nan 0.000 0.491 217 N N 6.114 124.754 118.700 -0.100 0.000 2.442 217 N HA 0.273 5.014 4.740 0.002 0.000 0.265 217 N C -0.098 175.293 175.510 -0.198 0.000 1.138 217 N CA 0.132 53.128 53.050 -0.090 0.000 0.956 217 N CB 0.903 39.419 38.487 0.049 0.000 1.067 217 N HN 0.522 nan 8.380 nan 0.000 0.474 218 L N 2.869 123.805 121.223 -0.478 0.000 3.298 218 L HA 0.332 4.673 4.340 0.002 0.000 0.296 218 L C 0.435 177.136 176.870 -0.282 0.000 1.237 218 L CA -0.257 54.305 54.840 -0.463 0.000 1.038 218 L CB 0.101 41.632 42.059 -0.882 0.000 1.423 218 L HN 0.589 nan 8.230 nan 0.000 0.605 219 W N 0.181 121.502 121.300 0.035 0.000 2.538 219 W HA -0.121 4.540 4.660 0.002 0.000 0.254 219 W C 2.023 178.673 176.519 0.218 0.000 1.249 219 W CA 0.270 57.758 57.345 0.239 0.000 1.253 219 W CB -0.349 29.173 29.460 0.104 0.000 1.130 219 W HN 0.237 nan 8.180 nan 0.000 0.618 220 Q N -0.886 119.005 119.800 0.152 0.000 2.197 220 Q HA -0.220 4.121 4.340 0.002 0.000 0.207 220 Q C 1.216 177.175 176.000 -0.068 0.000 0.984 220 Q CA 1.696 57.438 55.803 -0.100 0.000 0.869 220 Q CB -0.849 27.602 28.738 -0.480 0.000 0.906 220 Q HN 0.489 nan 8.270 nan 0.000 0.426 221 Y N -2.163 118.355 120.300 0.364 0.000 2.482 221 Y HA 0.111 4.662 4.550 0.002 0.000 0.270 221 Y C 1.391 177.615 175.900 0.540 0.000 1.152 221 Y CA -0.687 57.659 58.100 0.409 0.000 1.292 221 Y CB -0.102 38.641 38.460 0.471 0.000 1.070 221 Y HN 0.040 nan 8.280 nan 0.000 0.528 222 F N 2.745 123.037 119.950 0.570 0.000 2.091 222 F HA -0.129 4.399 4.527 0.002 0.000 0.299 222 F C -0.641 175.338 175.800 0.299 0.000 1.103 222 F CA 0.754 59.018 58.000 0.439 0.000 1.228 222 F CB -1.427 37.893 39.000 0.534 0.000 0.984 222 F HN -0.030 nan 8.300 nan 0.000 0.477 223 P HA -0.218 nan 4.420 nan 0.000 0.216 223 P C 2.174 179.433 177.300 -0.069 0.000 1.150 223 P CA 1.820 64.944 63.100 0.040 0.000 0.843 223 P CB -0.262 31.488 31.700 0.083 0.000 0.787 224 I N -2.247 118.255 120.570 -0.114 0.000 2.335 224 I HA -0.245 3.926 4.170 0.002 0.000 0.251 224 I C 1.669 177.455 176.117 -0.551 0.000 1.129 224 I CA 1.547 62.631 61.300 -0.360 0.000 1.402 224 I CB -0.565 37.101 38.000 -0.557 0.000 1.069 224 I HN -0.059 nan 8.210 nan 0.000 0.424 225 Y N -1.507 118.744 120.300 -0.081 0.000 2.458 225 Y HA 0.157 4.708 4.550 0.001 0.000 0.256 225 Y C 1.695 177.447 175.900 -0.247 0.000 1.159 225 Y CA -0.041 57.964 58.100 -0.159 0.000 1.261 225 Y CB -0.137 38.210 38.460 -0.188 0.000 1.119 225 Y HN -0.107 nan 8.280 nan 0.000 0.524 226 V N -1.104 118.696 119.914 -0.190 0.000 2.721 226 V HA -0.086 4.035 4.120 0.002 0.000 0.236 226 V C 1.990 178.052 176.094 -0.053 0.000 1.116 226 V CA 0.729 62.941 62.300 -0.146 0.000 1.148 226 V CB -0.296 31.409 31.823 -0.196 0.000 0.886 226 V HN 0.168 nan 8.190 nan 0.000 0.490 227 I N 1.381 121.920 120.570 -0.052 0.000 2.127 227 I HA -0.169 4.002 4.170 0.002 0.000 0.241 227 I C 2.641 178.750 176.117 -0.012 0.000 1.075 227 I CA 2.012 63.301 61.300 -0.018 0.000 1.334 227 I CB -0.931 37.062 38.000 -0.012 0.000 1.040 227 I HN 0.427 nan 8.210 nan 0.000 0.405 228 G N 1.434 110.211 108.800 -0.038 0.000 2.545 228 G HA2 -0.210 3.751 3.960 0.002 0.000 0.217 228 G HA3 -0.210 3.751 3.960 0.002 0.000 0.217 228 G C -0.609 174.299 174.900 0.015 0.000 1.218 228 G CA 0.980 46.065 45.100 -0.025 0.000 0.787 228 G HN 0.288 nan 8.290 nan 0.000 0.571 229 P HA -0.066 nan 4.420 nan 0.000 0.215 229 P C 1.963 179.301 177.300 0.064 0.000 1.157 229 P CA 0.880 64.011 63.100 0.052 0.000 0.874 229 P CB -0.071 31.661 31.700 0.053 0.000 0.790 230 I N -1.260 119.344 120.570 0.058 0.000 2.163 230 I HA -0.198 3.973 4.170 0.002 0.000 0.240 230 I C 2.187 178.355 176.117 0.086 0.000 1.081 230 I CA 1.312 62.659 61.300 0.077 0.000 1.353 230 I CB -0.712 37.329 38.000 0.069 0.000 1.054 230 I HN -0.209 nan 8.210 nan 0.000 0.407 231 V N 1.018 120.970 119.914 0.063 0.000 2.392 231 V HA -0.244 3.877 4.120 0.002 0.000 0.249 231 V C 2.502 178.652 176.094 0.093 0.000 1.059 231 V CA 2.131 64.466 62.300 0.059 0.000 1.051 231 V CB -1.465 30.374 31.823 0.028 0.000 0.658 231 V HN 0.607 nan 8.190 nan 0.000 0.455 232 G N -0.503 108.361 108.800 0.106 0.000 2.404 232 G HA2 -0.160 3.801 3.960 0.002 0.000 0.215 232 G HA3 -0.160 3.801 3.960 0.002 0.000 0.215 232 G C 1.764 176.795 174.900 0.218 0.000 1.174 232 G CA 0.990 46.197 45.100 0.178 0.000 0.780 232 G HN 0.601 nan 8.290 nan 0.000 0.537 233 A N 0.046 122.954 122.820 0.146 0.000 1.873 233 A HA 0.132 4.453 4.320 0.002 0.000 0.215 233 A C 2.597 180.281 177.584 0.167 0.000 1.186 233 A CA 1.740 53.850 52.037 0.120 0.000 0.616 233 A CB -0.669 18.385 19.000 0.091 0.000 0.823 233 A HN 0.237 nan 8.150 nan 0.000 0.442 234 V N -0.002 120.028 119.914 0.194 0.000 2.343 234 V HA -0.243 3.878 4.120 0.002 0.000 0.247 234 V C 3.063 179.340 176.094 0.304 0.000 1.051 234 V CA 1.876 64.335 62.300 0.266 0.000 1.036 234 V CB -1.226 30.713 31.823 0.194 0.000 0.654 234 V HN 0.616 nan 8.190 nan 0.000 0.451 235 A N 0.110 123.072 122.820 0.237 0.000 1.883 235 A HA -0.191 4.130 4.320 0.002 0.000 0.217 235 A C 2.445 180.269 177.584 0.399 0.000 1.186 235 A CA 2.370 54.574 52.037 0.277 0.000 0.624 235 A CB -0.896 18.249 19.000 0.241 0.000 0.822 235 A HN 0.582 nan 8.150 nan 0.000 0.444 236 A N -0.261 122.779 122.820 0.367 0.000 1.877 236 A HA 0.144 4.465 4.320 0.002 0.000 0.216 236 A C 2.544 180.209 177.584 0.134 0.000 1.186 236 A CA 2.299 54.396 52.037 0.099 0.000 0.620 236 A CB -1.128 17.715 19.000 -0.261 0.000 0.822 236 A HN 1.118 nan 8.150 nan 0.000 0.443 237 A N -1.418 121.498 122.820 0.160 0.000 1.865 237 A HA -0.175 4.146 4.320 0.002 0.000 0.217 237 A C 1.973 179.652 177.584 0.159 0.000 1.191 237 A CA 1.570 53.677 52.037 0.116 0.000 0.623 237 A CB -0.940 18.130 19.000 0.117 0.000 0.826 237 A HN 0.727 nan 8.150 nan 0.000 0.444 238 W N -0.814 120.552 121.300 0.110 0.000 2.388 238 W HA 0.025 4.686 4.660 0.002 0.000 0.294 238 W C 2.013 178.624 176.519 0.152 0.000 1.212 238 W CA 1.050 58.463 57.345 0.113 0.000 1.271 238 W CB -0.485 29.023 29.460 0.079 0.000 1.126 238 W HN 0.356 nan 8.180 nan 0.000 0.535 239 L N -0.769 120.687 121.223 0.389 0.000 2.017 239 L HA -0.219 4.122 4.340 0.002 0.000 0.208 239 L C 2.361 179.402 176.870 0.285 0.000 1.073 239 L CA 1.832 56.864 54.840 0.321 0.000 0.745 239 L CB -1.336 40.929 42.059 0.343 0.000 0.894 239 L HN 0.124 nan 8.230 nan 0.000 0.432 240 Y N 0.595 120.967 120.300 0.120 0.000 2.081 240 Y HA -0.357 4.194 4.550 0.001 0.000 0.280 240 Y C 2.511 178.433 175.900 0.038 0.000 1.163 240 Y CA 2.468 60.596 58.100 0.047 0.000 1.135 240 Y CB -0.404 38.042 38.460 -0.023 0.000 0.970 240 Y HN 0.360 nan 8.280 nan 0.000 0.498 241 N N -1.133 117.671 118.700 0.173 0.000 2.149 241 N HA -0.277 4.464 4.740 0.002 0.000 0.188 241 N C 1.781 177.294 175.510 0.005 0.000 1.019 241 N CA 1.557 54.633 53.050 0.043 0.000 0.857 241 N CB -0.589 37.866 38.487 -0.052 0.000 0.997 241 N HN 0.503 nan 8.380 nan 0.000 0.426 242 Y N 1.863 122.155 120.300 -0.012 0.000 2.181 242 Y HA -0.097 4.454 4.550 0.002 0.000 0.288 242 Y C 2.096 177.966 175.900 -0.050 0.000 1.146 242 Y CA 1.226 59.326 58.100 0.001 0.000 1.164 242 Y CB -0.318 38.181 38.460 0.064 0.000 0.982 242 Y HN -0.039 nan 8.280 nan 0.000 0.515 243 L N -0.258 120.910 121.223 -0.093 0.000 2.240 243 L HA -0.000 4.341 4.340 0.002 0.000 0.211 243 L C 2.128 178.814 176.870 -0.306 0.000 1.106 243 L CA 0.881 55.590 54.840 -0.218 0.000 0.793 243 L CB -0.416 41.580 42.059 -0.106 0.000 0.927 243 L HN 0.319 nan 8.230 nan 0.000 0.446 244 A N -0.455 122.159 122.820 -0.344 0.000 2.507 244 A HA 0.288 4.609 4.320 0.002 0.000 0.270 244 A C 0.313 177.782 177.584 -0.192 0.000 1.318 244 A CA -0.059 51.792 52.037 -0.310 0.000 0.924 244 A CB -0.153 18.576 19.000 -0.452 0.000 1.061 244 A HN 0.228 nan 8.150 nan 0.000 0.516 245 K N 0.000 120.281 120.400 -0.199 0.000 2.780 245 K HA 0.000 4.321 4.320 0.002 0.000 0.191 245 K CA 0.000 56.198 56.287 -0.149 0.000 0.838 245 K CB 0.000 32.434 32.500 -0.110 0.000 1.064 245 K HN 0.000 nan 8.250 nan 0.000 0.543