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 2fef_1_C DATA FIRST_RESID 6 DATA SEQUENCE LTLDNRLAEA LPLWRNLART DRAPRRNIDL ADWKADWREL IAALDRFSRS DATA SEQUENCE HGYRQPFAAQ GHAALENAWA WGQAAENAST LLLKAIDRGL AGAELRSIYL DATA SEQUENCE ETAALWLDYS RLLGAARDSL REQGXXXXXT APALAPRTGQ YPFALQLLAX DATA SEQUENCE GVLLDAQELI PALVEEVLQF DTDRLLDYLG AAALGLTSAS EETFHPRPFG DATA SEQUENCE QLRAFFEEXX GSDAQALAPY LQSQYREFFQ LSPKAQKKTR RLTGPYAWGW DATA SEQUENCE WAXEVSALGV LYGWDDGVLR ASPHYLGDLV DYARARGD 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 6 L HA 0.000 nan 4.340 nan 0.000 0.249 6 L C 0.000 176.866 176.870 -0.007 0.000 1.165 6 L CA 0.000 54.718 54.840 -0.203 0.000 0.813 6 L CB 0.000 41.916 42.059 -0.238 0.000 0.961 7 T N 3.398 117.960 114.554 0.014 0.000 2.728 7 T HA 0.687 5.036 4.350 -0.001 0.000 0.296 7 T C -0.275 174.466 174.700 0.069 0.000 0.940 7 T CA -0.007 62.119 62.100 0.044 0.000 1.013 7 T CB 0.545 69.422 68.868 0.016 0.000 0.912 7 T HN 0.380 nan 8.240 nan 0.000 0.484 8 L N 3.322 124.599 121.223 0.090 0.000 2.309 8 L HA 0.431 4.770 4.340 -0.001 0.000 0.282 8 L C 0.781 177.705 176.870 0.089 0.000 1.036 8 L CA -0.712 54.169 54.840 0.068 0.000 0.806 8 L CB 1.197 43.272 42.059 0.027 0.000 1.220 8 L HN 0.562 nan 8.230 nan 0.000 0.429 9 D N 0.583 121.047 120.400 0.107 0.000 2.366 9 D HA -0.007 4.632 4.640 -0.001 0.000 0.205 9 D C 0.515 176.896 176.300 0.135 0.000 1.022 9 D CA 0.296 54.360 54.000 0.107 0.000 0.868 9 D CB 0.152 41.008 40.800 0.093 0.000 0.953 9 D HN 0.648 nan 8.370 nan 0.000 0.514 10 N N 0.683 119.500 118.700 0.196 0.000 2.482 10 N HA 0.036 4.776 4.740 -0.001 0.000 0.260 10 N C 0.131 175.741 175.510 0.168 0.000 1.236 10 N CA -0.065 53.112 53.050 0.212 0.000 0.938 10 N CB 0.688 39.368 38.487 0.321 0.000 1.128 10 N HN -0.309 nan 8.380 nan 0.000 0.448 11 R N 1.662 122.231 120.500 0.116 0.000 2.795 11 R HA 0.136 4.476 4.340 -0.001 0.000 0.320 11 R C 0.234 176.518 176.300 -0.027 0.000 1.223 11 R CA -0.456 55.680 56.100 0.060 0.000 1.305 11 R CB -0.338 29.979 30.300 0.028 0.000 1.318 11 R HN 0.672 nan 8.270 nan 0.000 0.636 12 L N 1.401 122.628 121.223 0.007 0.000 2.046 12 L HA -0.074 4.265 4.340 -0.001 0.000 0.208 12 L C 2.035 178.732 176.870 -0.288 0.000 1.077 12 L CA 2.290 57.022 54.840 -0.181 0.000 0.747 12 L CB -0.301 41.662 42.059 -0.160 0.000 0.896 12 L HN 0.379 nan 8.230 nan 0.000 0.432 13 A N -0.877 121.843 122.820 -0.166 0.000 1.933 13 A HA -0.235 4.084 4.320 -0.001 0.000 0.218 13 A C 2.175 179.650 177.584 -0.180 0.000 1.175 13 A CA 1.858 53.793 52.037 -0.170 0.000 0.628 13 A CB -0.633 18.333 19.000 -0.056 0.000 0.814 13 A HN 0.621 nan 8.150 nan 0.000 0.444 14 E N -0.414 119.692 120.200 -0.156 0.000 2.106 14 E HA -0.058 4.292 4.350 -0.001 0.000 0.192 14 E C 2.242 178.682 176.600 -0.266 0.000 0.984 14 E CA 0.944 57.251 56.400 -0.156 0.000 0.806 14 E CB -0.235 29.407 29.700 -0.097 0.000 0.750 14 E HN 0.629 nan 8.360 nan 0.000 0.458 15 A N 0.737 123.285 122.820 -0.453 0.000 1.968 15 A HA -0.086 4.233 4.320 -0.001 0.000 0.217 15 A C 2.111 179.100 177.584 -0.993 0.000 1.169 15 A CA 0.665 52.199 52.037 -0.839 0.000 0.638 15 A CB -0.451 17.747 19.000 -1.336 0.000 0.812 15 A HN 0.117 nan 8.150 nan 0.000 0.446 16 L N -0.392 120.408 121.223 -0.705 0.000 2.012 16 L HA -0.155 4.184 4.340 -0.001 0.000 0.210 16 L C -0.428 176.358 176.870 -0.139 0.000 1.073 16 L CA 1.766 56.377 54.840 -0.382 0.000 0.748 16 L CB -1.399 40.522 42.059 -0.229 0.000 0.891 16 L HN 0.231 nan 8.230 nan 0.000 0.431 17 P HA -0.179 nan 4.420 nan 0.000 0.216 17 P C 1.655 178.978 177.300 0.038 0.000 1.150 17 P CA 1.231 64.315 63.100 -0.027 0.000 0.837 17 P CB 0.079 31.752 31.700 -0.044 0.000 0.786 18 L N -2.430 118.789 121.223 -0.007 0.000 2.056 18 L HA -0.093 4.246 4.340 -0.001 0.000 0.207 18 L C 2.292 179.348 176.870 0.309 0.000 1.078 18 L CA 1.525 56.423 54.840 0.095 0.000 0.749 18 L CB -1.802 40.276 42.059 0.031 0.000 0.901 18 L HN 0.020 nan 8.230 nan 0.000 0.433 19 W N 0.419 121.811 121.300 0.154 0.000 2.342 19 W HA -0.114 4.545 4.660 -0.001 0.000 0.297 19 W C 2.743 179.513 176.519 0.419 0.000 1.213 19 W CA 0.693 58.204 57.345 0.278 0.000 1.251 19 W CB -1.063 28.471 29.460 0.124 0.000 1.136 19 W HN 0.172 nan 8.180 nan 0.000 0.526 20 R N 0.077 120.858 120.500 0.468 0.000 2.096 20 R HA -0.193 4.147 4.340 -0.001 0.000 0.240 20 R C 1.686 178.213 176.300 0.379 0.000 1.139 20 R CA 1.689 58.032 56.100 0.406 0.000 0.952 20 R CB -0.777 29.650 30.300 0.212 0.000 0.854 20 R HN 0.151 nan 8.270 nan 0.000 0.436 21 N N 0.800 119.666 118.700 0.277 0.000 2.453 21 N HA -0.085 4.654 4.740 -0.001 0.000 0.183 21 N C 1.706 177.321 175.510 0.174 0.000 1.041 21 N CA 0.733 53.897 53.050 0.190 0.000 0.900 21 N CB -0.080 38.490 38.487 0.138 0.000 0.961 21 N HN 0.273 nan 8.380 nan 0.000 0.443 22 L N 0.274 121.648 121.223 0.251 0.000 2.201 22 L HA -0.027 4.312 4.340 -0.001 0.000 0.212 22 L C 2.117 178.948 176.870 -0.065 0.000 1.105 22 L CA 0.646 55.556 54.840 0.116 0.000 0.775 22 L CB -0.491 41.691 42.059 0.204 0.000 0.913 22 L HN 0.076 nan 8.230 nan 0.000 0.440 23 A N -0.123 122.677 122.820 -0.032 0.000 2.225 23 A HA -0.119 4.200 4.320 -0.001 0.000 0.215 23 A C 2.301 179.877 177.584 -0.014 0.000 1.164 23 A CA 0.924 52.931 52.037 -0.049 0.000 0.710 23 A CB -0.472 18.575 19.000 0.077 0.000 0.780 23 A HN 0.306 nan 8.150 nan 0.000 0.473 24 R N -0.868 119.629 120.500 -0.005 0.000 2.334 24 R HA 0.138 4.478 4.340 -0.001 0.000 0.216 24 R C 0.991 177.262 176.300 -0.048 0.000 0.905 24 R CA 0.451 56.547 56.100 -0.007 0.000 1.064 24 R CB -1.170 29.146 30.300 0.027 0.000 1.046 24 R HN 0.646 nan 8.270 nan 0.000 0.508 25 T N 0.943 115.441 114.554 -0.094 0.000 2.908 25 T HA -0.086 4.264 4.350 -0.001 0.000 0.325 25 T C 0.570 175.201 174.700 -0.116 0.000 1.092 25 T CA 0.294 62.325 62.100 -0.114 0.000 1.125 25 T CB 0.240 69.001 68.868 -0.178 0.000 1.016 25 T HN 0.257 nan 8.240 nan 0.000 0.550 26 D N 2.473 122.816 120.400 -0.094 0.000 2.339 26 D HA 0.045 4.684 4.640 -0.001 0.000 0.217 26 D C 0.692 176.928 176.300 -0.106 0.000 1.050 26 D CA 0.110 54.058 54.000 -0.086 0.000 0.856 26 D CB 0.261 41.026 40.800 -0.059 0.000 0.922 26 D HN 0.335 nan 8.370 nan 0.000 0.518 27 R N 1.106 121.524 120.500 -0.137 0.000 2.641 27 R HA 0.443 4.783 4.340 -0.001 0.000 0.269 27 R C 0.204 176.398 176.300 -0.176 0.000 1.074 27 R CA -0.258 55.752 56.100 -0.150 0.000 1.133 27 R CB 0.461 30.655 30.300 -0.177 0.000 1.029 27 R HN -0.081 nan 8.270 nan 0.000 0.488 28 A N 4.235 126.964 122.820 -0.152 0.000 2.327 28 A HA 0.509 4.829 4.320 -0.001 0.000 0.283 28 A C -2.035 175.436 177.584 -0.189 0.000 1.127 28 A CA -1.547 50.396 52.037 -0.157 0.000 0.810 28 A CB 0.120 19.053 19.000 -0.110 0.000 1.066 28 A HN 0.375 nan 8.150 nan 0.000 0.492 29 P HA 0.112 nan 4.420 nan 0.000 0.268 29 P C 0.453 177.675 177.300 -0.131 0.000 1.208 29 P CA -0.076 62.889 63.100 -0.226 0.000 0.777 29 P CB 0.442 31.993 31.700 -0.249 0.000 0.875 30 R N 1.012 121.466 120.500 -0.076 0.000 2.275 30 R HA 0.030 4.370 4.340 -0.001 0.000 0.199 30 R C 1.014 177.411 176.300 0.162 0.000 0.989 30 R CA 0.771 56.898 56.100 0.044 0.000 1.016 30 R CB -0.024 30.254 30.300 -0.036 0.000 0.918 30 R HN 0.596 nan 8.270 nan 0.000 0.473 31 R N -0.994 119.499 120.500 -0.013 0.000 2.810 31 R HA 0.276 4.615 4.340 -0.001 0.000 0.266 31 R C -1.264 174.862 176.300 -0.291 0.000 1.061 31 R CA -0.984 54.965 56.100 -0.251 0.000 0.943 31 R CB 0.346 30.183 30.300 -0.771 0.000 1.237 31 R HN -0.253 nan 8.270 nan 0.000 0.459 32 N N 1.329 119.816 118.700 -0.356 0.000 2.416 32 N HA 0.237 4.976 4.740 -0.001 0.000 0.265 32 N C -0.209 175.135 175.510 -0.276 0.000 1.195 32 N CA 0.055 52.947 53.050 -0.264 0.000 0.943 32 N CB 0.285 38.640 38.487 -0.220 0.000 1.115 32 N HN 0.486 nan 8.380 nan 0.000 0.481 33 I N -2.224 118.229 120.570 -0.195 0.000 3.042 33 I HA 0.508 4.678 4.170 -0.001 0.000 0.310 33 I C -0.499 175.571 176.117 -0.078 0.000 1.117 33 I CA -1.073 60.144 61.300 -0.138 0.000 1.003 33 I CB 2.484 40.415 38.000 -0.114 0.000 1.228 33 I HN 0.086 nan 8.210 nan 0.000 0.443 34 D N 3.658 124.044 120.400 -0.023 0.000 2.347 34 D HA 0.283 4.922 4.640 -0.001 0.000 0.235 34 D C 0.713 177.051 176.300 0.063 0.000 1.149 34 D CA -0.238 53.765 54.000 0.005 0.000 0.850 34 D CB 1.628 42.434 40.800 0.011 0.000 1.061 34 D HN 0.701 nan 8.370 nan 0.000 0.487 35 L N 3.420 124.665 121.223 0.036 0.000 2.141 35 L HA -0.141 4.198 4.340 -0.001 0.000 0.209 35 L C 2.517 179.486 176.870 0.164 0.000 1.094 35 L CA 1.032 55.919 54.840 0.079 0.000 0.763 35 L CB -0.195 41.857 42.059 -0.011 0.000 0.908 35 L HN 0.476 nan 8.230 nan 0.000 0.437 36 A N 0.047 122.927 122.820 0.100 0.000 1.877 36 A HA -0.238 4.081 4.320 -0.001 0.000 0.216 36 A C 1.914 179.560 177.584 0.103 0.000 1.186 36 A CA 1.995 54.088 52.037 0.094 0.000 0.620 36 A CB -0.519 18.512 19.000 0.053 0.000 0.822 36 A HN 0.343 nan 8.150 nan 0.000 0.443 37 D N -1.529 118.927 120.400 0.094 0.000 2.117 37 D HA -0.181 4.458 4.640 -0.001 0.000 0.197 37 D C 1.590 177.952 176.300 0.104 0.000 0.987 37 D CA 1.301 55.347 54.000 0.077 0.000 0.829 37 D CB -0.474 40.363 40.800 0.061 0.000 0.961 37 D HN 0.758 nan 8.370 nan 0.000 0.460 38 W N 1.997 123.302 121.300 0.008 0.000 2.355 38 W HA -0.227 4.432 4.660 -0.001 0.000 0.309 38 W C 2.324 178.890 176.519 0.079 0.000 1.206 38 W CA 1.630 58.992 57.345 0.028 0.000 1.284 38 W CB -0.038 29.410 29.460 -0.021 0.000 1.145 38 W HN -0.196 nan 8.180 nan 0.000 0.502 39 K N 0.887 121.443 120.400 0.261 0.000 2.097 39 K HA -0.112 4.207 4.320 -0.001 0.000 0.206 39 K C 2.005 178.581 176.600 -0.041 0.000 1.049 39 K CA 2.040 58.379 56.287 0.088 0.000 0.933 39 K CB -0.952 31.686 32.500 0.231 0.000 0.717 39 K HN 0.139 nan 8.250 nan 0.000 0.442 40 A N 0.820 123.632 122.820 -0.013 0.000 1.898 40 A HA -0.144 4.176 4.320 -0.001 0.000 0.216 40 A C 1.742 179.278 177.584 -0.080 0.000 1.181 40 A CA 1.929 53.950 52.037 -0.027 0.000 0.620 40 A CB -0.669 18.330 19.000 -0.002 0.000 0.819 40 A HN 0.404 nan 8.150 nan 0.000 0.442 41 D N -1.197 119.122 120.400 -0.134 0.000 2.117 41 D HA -0.169 4.471 4.640 -0.001 0.000 0.197 41 D C 1.684 177.853 176.300 -0.218 0.000 0.987 41 D CA 0.833 54.736 54.000 -0.161 0.000 0.829 41 D CB -0.479 40.214 40.800 -0.178 0.000 0.961 41 D HN 0.716 nan 8.370 nan 0.000 0.460 42 W N 2.078 122.996 121.300 -0.636 0.000 2.333 42 W HA -0.221 4.438 4.660 -0.001 0.000 0.316 42 W C 2.144 178.484 176.519 -0.299 0.000 1.215 42 W CA 1.311 58.279 57.345 -0.628 0.000 1.278 42 W CB -0.165 28.645 29.460 -1.084 0.000 1.154 42 W HN -0.023 nan 8.180 nan 0.000 0.486 43 R N 0.141 120.594 120.500 -0.080 0.000 2.091 43 R HA -0.201 4.138 4.340 -0.001 0.000 0.238 43 R C 2.096 178.317 176.300 -0.131 0.000 1.136 43 R CA 1.982 58.034 56.100 -0.081 0.000 0.959 43 R CB -0.677 29.622 30.300 -0.002 0.000 0.856 43 R HN 0.347 nan 8.270 nan 0.000 0.437 44 E N 0.615 120.741 120.200 -0.123 0.000 2.051 44 E HA -0.181 4.168 4.350 -0.001 0.000 0.192 44 E C 2.077 178.594 176.600 -0.138 0.000 0.991 44 E CA 1.130 57.467 56.400 -0.104 0.000 0.799 44 E CB -0.082 29.572 29.700 -0.076 0.000 0.748 44 E HN 0.270 nan 8.360 nan 0.000 0.449 45 L N 0.633 121.734 121.223 -0.205 0.000 2.072 45 L HA -0.168 4.171 4.340 -0.001 0.000 0.205 45 L C 2.343 179.056 176.870 -0.261 0.000 1.079 45 L CA 0.415 55.117 54.840 -0.231 0.000 0.752 45 L CB -0.246 41.638 42.059 -0.293 0.000 0.906 45 L HN 0.191 nan 8.230 nan 0.000 0.436 46 I N 0.365 120.720 120.570 -0.358 0.000 2.179 46 I HA -0.273 3.896 4.170 -0.001 0.000 0.242 46 I C 2.834 178.865 176.117 -0.145 0.000 1.088 46 I CA 1.695 62.837 61.300 -0.262 0.000 1.357 46 I CB -1.483 36.334 38.000 -0.305 0.000 1.051 46 I HN 0.195 nan 8.210 nan 0.000 0.409 47 A N 0.808 123.552 122.820 -0.127 0.000 1.940 47 A HA -0.142 4.178 4.320 -0.001 0.000 0.219 47 A C 2.566 180.102 177.584 -0.081 0.000 1.176 47 A CA 2.091 54.077 52.037 -0.085 0.000 0.631 47 A CB -0.744 18.215 19.000 -0.067 0.000 0.814 47 A HN 0.432 nan 8.150 nan 0.000 0.446 48 A N -0.350 122.415 122.820 -0.092 0.000 1.873 48 A HA 0.003 4.322 4.320 -0.001 0.000 0.215 48 A C 2.167 179.703 177.584 -0.080 0.000 1.186 48 A CA 1.437 53.423 52.037 -0.084 0.000 0.616 48 A CB -0.585 18.356 19.000 -0.098 0.000 0.823 48 A HN 0.460 nan 8.150 nan 0.000 0.442 49 L N -0.543 120.623 121.223 -0.095 0.000 2.093 49 L HA -0.178 4.161 4.340 -0.001 0.000 0.208 49 L C 2.455 179.271 176.870 -0.090 0.000 1.085 49 L CA 1.584 56.380 54.840 -0.074 0.000 0.755 49 L CB -0.494 41.545 42.059 -0.034 0.000 0.904 49 L HN 0.471 nan 8.230 nan 0.000 0.435 50 D N 0.383 120.722 120.400 -0.103 0.000 2.097 50 D HA -0.238 4.401 4.640 -0.001 0.000 0.195 50 D C 2.260 178.480 176.300 -0.133 0.000 0.989 50 D CA 1.252 55.175 54.000 -0.129 0.000 0.827 50 D CB 0.193 40.934 40.800 -0.098 0.000 0.966 50 D HN 0.159 nan 8.370 nan 0.000 0.456 51 R N -0.554 119.894 120.500 -0.087 0.000 2.096 51 R HA -0.206 4.134 4.340 -0.001 0.000 0.240 51 R C 2.439 178.690 176.300 -0.082 0.000 1.139 51 R CA 1.567 57.627 56.100 -0.068 0.000 0.952 51 R CB -0.826 29.451 30.300 -0.038 0.000 0.854 51 R HN 0.180 nan 8.270 nan 0.000 0.436 52 F N 1.372 121.177 119.950 -0.243 0.000 2.102 52 F HA -0.191 4.335 4.527 -0.001 0.000 0.298 52 F C 2.401 177.927 175.800 -0.458 0.000 1.105 52 F CA 1.915 59.718 58.000 -0.328 0.000 1.239 52 F CB -0.710 38.051 39.000 -0.400 0.000 0.991 52 F HN 0.208 nan 8.300 nan 0.000 0.474 53 S N 0.025 115.299 115.700 -0.710 0.000 2.442 53 S HA -0.142 4.328 4.470 -0.001 0.000 0.236 53 S C 1.848 176.176 174.600 -0.452 0.000 1.007 53 S CA 0.718 58.316 58.200 -1.003 0.000 0.965 53 S CB -0.483 62.310 63.200 -0.677 0.000 0.773 53 S HN 0.378 nan 8.310 nan 0.000 0.504 54 R N 1.943 122.267 120.500 -0.294 0.000 2.334 54 R HA 0.277 4.616 4.340 -0.001 0.000 0.216 54 R C 0.776 177.005 176.300 -0.119 0.000 0.905 54 R CA 0.458 56.467 56.100 -0.151 0.000 1.064 54 R CB -0.393 29.844 30.300 -0.106 0.000 1.046 54 R HN 0.686 nan 8.270 nan 0.000 0.508 55 S N -0.895 114.694 115.700 -0.186 0.000 2.601 55 S HA 0.054 4.524 4.470 -0.001 0.000 0.271 55 S C 1.100 175.664 174.600 -0.060 0.000 1.305 55 S CA -0.423 57.716 58.200 -0.102 0.000 1.022 55 S CB 1.582 64.715 63.200 -0.113 0.000 0.940 55 S HN 0.343 nan 8.310 nan 0.000 0.525 56 H N 2.444 121.480 119.070 -0.057 0.000 2.387 56 H HA 0.013 4.568 4.556 -0.001 0.000 0.299 56 H C 2.070 177.379 175.328 -0.031 0.000 1.099 56 H CA 2.233 58.258 56.048 -0.037 0.000 1.315 56 H CB -0.734 29.018 29.762 -0.016 0.000 1.380 56 H HN 0.801 nan 8.280 nan 0.000 0.513 57 G N -1.351 107.499 108.800 0.084 0.000 2.443 57 G HA2 -0.290 3.669 3.960 -0.001 0.000 0.219 57 G HA3 -0.290 3.669 3.960 -0.001 0.000 0.219 57 G C 1.510 176.487 174.900 0.129 0.000 1.131 57 G CA 0.775 45.953 45.100 0.129 0.000 0.775 57 G HN 0.547 nan 8.290 nan 0.000 0.547 58 Y N 0.856 120.958 120.300 -0.330 0.000 2.269 58 Y HA 0.189 4.739 4.550 -0.001 0.000 0.294 58 Y C 2.872 178.625 175.900 -0.246 0.000 1.120 58 Y CA 1.071 58.857 58.100 -0.523 0.000 1.159 58 Y CB 0.042 37.711 38.460 -1.319 0.000 1.024 58 Y HN 0.017 nan 8.280 nan 0.000 0.532 59 R N -0.402 119.921 120.500 -0.295 0.000 2.115 59 R HA 0.002 4.341 4.340 -0.001 0.000 0.226 59 R C 0.120 176.206 176.300 -0.357 0.000 1.100 59 R CA 0.910 56.822 56.100 -0.314 0.000 0.980 59 R CB 0.092 30.278 30.300 -0.190 0.000 0.875 59 R HN 0.303 nan 8.270 nan 0.000 0.445 60 Q N -0.056 119.490 119.800 -0.424 0.000 2.943 60 Q HA 0.183 4.523 4.340 -0.001 0.000 0.327 60 Q C -2.131 173.680 176.000 -0.316 0.000 0.937 60 Q CA -1.435 54.136 55.803 -0.386 0.000 0.914 60 Q CB 1.765 30.158 28.738 -0.575 0.000 1.339 60 Q HN 0.159 nan 8.270 nan 0.000 0.417 61 P HA -0.036 nan 4.420 nan 0.000 0.233 61 P C 0.513 177.467 177.300 -0.576 0.000 1.167 61 P CA 0.795 63.584 63.100 -0.517 0.000 0.770 61 P CB 0.104 31.322 31.700 -0.804 0.000 0.837 62 F N -0.627 119.275 119.950 -0.079 0.000 2.695 62 F HA 0.409 4.935 4.527 -0.001 0.000 0.303 62 F C 2.318 178.096 175.800 -0.036 0.000 1.091 62 F CA -0.199 57.757 58.000 -0.074 0.000 1.300 62 F CB -1.100 37.850 39.000 -0.083 0.000 1.071 62 F HN -0.110 nan 8.300 nan 0.000 0.578 63 A N 0.439 123.318 122.820 0.098 0.000 2.067 63 A HA 0.356 4.675 4.320 -0.001 0.000 0.219 63 A C 1.525 179.166 177.584 0.095 0.000 1.158 63 A CA 0.968 53.074 52.037 0.115 0.000 0.661 63 A CB -0.747 18.362 19.000 0.181 0.000 0.801 63 A HN 0.172 nan 8.150 nan 0.000 0.452 64 A N -0.850 122.014 122.820 0.075 0.000 2.306 64 A HA 0.688 5.008 4.320 -0.001 0.000 0.330 64 A C -0.326 177.271 177.584 0.022 0.000 1.146 64 A CA -0.463 51.603 52.037 0.049 0.000 0.827 64 A CB 0.715 19.744 19.000 0.047 0.000 1.178 64 A HN 0.368 nan 8.150 nan 0.000 0.490 65 Q N -0.560 119.243 119.800 0.005 0.000 2.496 65 Q HA 0.670 5.009 4.340 -0.001 0.000 0.286 65 Q C 0.748 176.720 176.000 -0.047 0.000 1.103 65 Q CA 0.404 56.193 55.803 -0.022 0.000 0.813 65 Q CB 1.779 30.507 28.738 -0.016 0.000 1.444 65 Q HN 1.881 nan 8.270 nan 0.000 0.443 66 G N 0.515 109.258 108.800 -0.095 0.000 2.596 66 G HA2 -0.357 3.603 3.960 -0.001 0.000 0.295 66 G HA3 -0.357 3.603 3.960 -0.001 0.000 0.295 66 G C 0.623 175.401 174.900 -0.203 0.000 1.240 66 G CA 0.614 45.606 45.100 -0.179 0.000 0.985 66 G HN 0.782 nan 8.290 nan 0.000 0.555 67 H N 0.699 119.748 119.070 -0.035 0.000 2.457 67 H HA 0.066 4.622 4.556 -0.001 0.000 0.294 67 H C 3.022 178.314 175.328 -0.061 0.000 1.064 67 H CA 2.024 58.044 56.048 -0.046 0.000 1.330 67 H CB -0.642 29.123 29.762 0.005 0.000 1.395 67 H HN 0.686 nan 8.280 nan 0.000 0.541 68 A N 1.305 124.166 122.820 0.068 0.000 1.933 68 A HA -0.088 4.231 4.320 -0.001 0.000 0.218 68 A C 2.715 180.292 177.584 -0.012 0.000 1.175 68 A CA 1.575 53.635 52.037 0.039 0.000 0.628 68 A CB -0.678 18.347 19.000 0.042 0.000 0.814 68 A HN 0.427 nan 8.150 nan 0.000 0.444 69 A N -0.692 122.096 122.820 -0.053 0.000 1.930 69 A HA 0.008 4.327 4.320 -0.001 0.000 0.217 69 A C 2.096 179.569 177.584 -0.185 0.000 1.175 69 A CA 1.640 53.623 52.037 -0.090 0.000 0.627 69 A CB -0.558 18.388 19.000 -0.091 0.000 0.815 69 A HN 0.572 nan 8.150 nan 0.000 0.443 70 L N -0.019 121.040 121.223 -0.273 0.000 2.046 70 L HA -0.144 4.196 4.340 -0.001 0.000 0.208 70 L C 2.243 178.624 176.870 -0.815 0.000 1.077 70 L CA 2.146 56.640 54.840 -0.577 0.000 0.747 70 L CB -0.587 41.133 42.059 -0.566 0.000 0.896 70 L HN 0.373 nan 8.230 nan 0.000 0.432 71 E N -0.557 119.416 120.200 -0.379 0.000 2.110 71 E HA -0.235 4.114 4.350 -0.001 0.000 0.193 71 E C 1.980 178.624 176.600 0.074 0.000 0.988 71 E CA 1.194 57.574 56.400 -0.033 0.000 0.804 71 E CB -0.420 29.366 29.700 0.144 0.000 0.745 71 E HN 0.547 nan 8.360 nan 0.000 0.458 72 N N 1.063 119.788 118.700 0.041 0.000 2.188 72 N HA -0.117 4.623 4.740 -0.001 0.000 0.184 72 N C 1.665 177.328 175.510 0.255 0.000 1.018 72 N CA 1.548 54.705 53.050 0.178 0.000 0.858 72 N CB -0.153 38.425 38.487 0.153 0.000 0.989 72 N HN 0.098 nan 8.380 nan 0.000 0.426 73 A N -0.032 122.804 122.820 0.026 0.000 1.933 73 A HA -0.119 4.200 4.320 -0.001 0.000 0.218 73 A C 1.837 179.599 177.584 0.297 0.000 1.175 73 A CA 1.216 53.306 52.037 0.089 0.000 0.628 73 A CB -1.088 17.835 19.000 -0.129 0.000 0.814 73 A HN 0.502 nan 8.150 nan 0.000 0.444 74 W N -0.391 121.032 121.300 0.206 0.000 2.374 74 W HA -0.011 4.649 4.660 -0.001 0.000 0.288 74 W C 2.697 179.169 176.519 -0.078 0.000 1.218 74 W CA 0.691 58.072 57.345 0.059 0.000 1.245 74 W CB -1.135 28.361 29.460 0.060 0.000 1.126 74 W HN 0.476 nan 8.180 nan 0.000 0.545 75 A N -0.784 122.179 122.820 0.239 0.000 1.930 75 A HA -0.157 4.162 4.320 -0.001 0.000 0.217 75 A C 1.804 179.286 177.584 -0.170 0.000 1.175 75 A CA 1.402 53.486 52.037 0.078 0.000 0.627 75 A CB -1.307 17.834 19.000 0.235 0.000 0.815 75 A HN 0.267 nan 8.150 nan 0.000 0.443 76 W N 0.040 121.253 121.300 -0.145 0.000 2.363 76 W HA 0.015 4.675 4.660 -0.001 0.000 0.296 76 W C 2.525 178.603 176.519 -0.735 0.000 1.212 76 W CA 1.320 58.474 57.345 -0.318 0.000 1.260 76 W CB -0.811 28.692 29.460 0.072 0.000 1.131 76 W HN 0.358 nan 8.180 nan 0.000 0.530 77 G N -0.485 107.816 108.800 -0.833 0.000 2.446 77 G HA2 -0.350 3.609 3.960 -0.001 0.000 0.217 77 G HA3 -0.350 3.609 3.960 -0.001 0.000 0.217 77 G C 1.398 175.691 174.900 -1.013 0.000 1.168 77 G CA 1.236 45.331 45.100 -1.674 0.000 0.771 77 G HN 0.350 nan 8.290 nan 0.000 0.551 78 Q N -0.028 119.380 119.800 -0.653 0.000 2.119 78 Q HA 0.067 4.406 4.340 -0.001 0.000 0.201 78 Q C 2.798 178.436 176.000 -0.603 0.000 0.972 78 Q CA 1.359 56.846 55.803 -0.526 0.000 0.847 78 Q CB -0.273 28.259 28.738 -0.343 0.000 0.903 78 Q HN 0.436 nan 8.270 nan 0.000 0.433 79 A N 0.442 122.768 122.820 -0.823 0.000 1.930 79 A HA -0.092 4.228 4.320 -0.001 0.000 0.217 79 A C 2.230 179.417 177.584 -0.661 0.000 1.175 79 A CA 1.484 52.990 52.037 -0.886 0.000 0.627 79 A CB -0.863 17.101 19.000 -1.728 0.000 0.815 79 A HN 0.523 nan 8.150 nan 0.000 0.443 80 A N -0.102 122.228 122.820 -0.817 0.000 1.902 80 A HA -0.173 4.147 4.320 -0.001 0.000 0.217 80 A C 1.915 179.032 177.584 -0.777 0.000 1.181 80 A CA 1.603 53.036 52.037 -1.006 0.000 0.623 80 A CB -0.522 17.362 19.000 -1.860 0.000 0.818 80 A HN 0.632 nan 8.150 nan 0.000 0.443 81 E N -0.019 119.733 120.200 -0.747 0.000 2.085 81 E HA -0.204 4.146 4.350 -0.001 0.000 0.194 81 E C 1.773 178.383 176.600 0.017 0.000 0.994 81 E CA 1.220 57.458 56.400 -0.270 0.000 0.801 81 E CB -0.255 29.228 29.700 -0.362 0.000 0.743 81 E HN 0.553 nan 8.360 nan 0.000 0.453 82 N N 0.876 119.490 118.700 -0.143 0.000 2.104 82 N HA -0.154 4.585 4.740 -0.001 0.000 0.190 82 N C 1.702 177.184 175.510 -0.047 0.000 1.024 82 N CA 1.355 54.360 53.050 -0.074 0.000 0.853 82 N CB -0.439 37.947 38.487 -0.169 0.000 1.008 82 N HN 0.146 nan 8.380 nan 0.000 0.424 83 A N 0.414 123.185 122.820 -0.082 0.000 1.933 83 A HA -0.076 4.244 4.320 -0.001 0.000 0.218 83 A C 2.488 180.117 177.584 0.075 0.000 1.175 83 A CA 1.651 53.659 52.037 -0.049 0.000 0.628 83 A CB -0.700 18.294 19.000 -0.011 0.000 0.814 83 A HN 0.255 nan 8.150 nan 0.000 0.444 84 S N -0.365 115.491 115.700 0.260 0.000 2.368 84 S HA -0.134 4.335 4.470 -0.001 0.000 0.225 84 S C 2.033 176.833 174.600 0.332 0.000 1.030 84 S CA 1.881 60.335 58.200 0.423 0.000 0.999 84 S CB -0.502 63.174 63.200 0.793 0.000 0.844 84 S HN 0.724 nan 8.310 nan 0.000 0.459 85 T N 2.332 117.072 114.554 0.311 0.000 2.821 85 T HA 0.017 4.367 4.350 -0.001 0.000 0.267 85 T C 1.749 176.535 174.700 0.142 0.000 1.046 85 T CA 0.770 63.022 62.100 0.254 0.000 1.139 85 T CB -0.362 68.675 68.868 0.282 0.000 0.871 85 T HN 0.155 nan 8.240 nan 0.000 0.454 86 L N 1.052 122.286 121.223 0.017 0.000 2.042 86 L HA -0.006 4.333 4.340 -0.001 0.000 0.210 86 L C 2.177 179.086 176.870 0.064 0.000 1.076 86 L CA 1.364 56.137 54.840 -0.111 0.000 0.749 86 L CB -0.700 41.100 42.059 -0.432 0.000 0.893 86 L HN 0.161 nan 8.230 nan 0.000 0.432 87 L N -1.025 120.229 121.223 0.053 0.000 2.012 87 L HA -0.201 4.138 4.340 -0.001 0.000 0.210 87 L C 2.328 179.313 176.870 0.192 0.000 1.073 87 L CA 1.948 56.859 54.840 0.117 0.000 0.748 87 L CB -0.906 41.247 42.059 0.158 0.000 0.891 87 L HN 0.377 nan 8.230 nan 0.000 0.431 88 L N -0.357 121.006 121.223 0.235 0.000 2.012 88 L HA -0.211 4.129 4.340 -0.001 0.000 0.210 88 L C 2.440 179.501 176.870 0.319 0.000 1.073 88 L CA 1.852 56.862 54.840 0.282 0.000 0.748 88 L CB -0.863 41.378 42.059 0.303 0.000 0.891 88 L HN 0.180 nan 8.230 nan 0.000 0.431 89 K N 0.019 120.631 120.400 0.354 0.000 2.103 89 K HA -0.076 4.244 4.320 -0.001 0.000 0.207 89 K C 2.101 179.080 176.600 0.632 0.000 1.048 89 K CA 1.433 58.036 56.287 0.528 0.000 0.930 89 K CB -0.836 31.946 32.500 0.471 0.000 0.716 89 K HN 0.521 nan 8.250 nan 0.000 0.444 90 A N 1.057 124.164 122.820 0.478 0.000 1.969 90 A HA -0.074 4.245 4.320 -0.001 0.000 0.218 90 A C 2.261 179.865 177.584 0.032 0.000 1.169 90 A CA 0.943 53.125 52.037 0.242 0.000 0.635 90 A CB -0.453 18.683 19.000 0.226 0.000 0.810 90 A HN 0.191 nan 8.150 nan 0.000 0.445 91 I N -0.159 120.431 120.570 0.033 0.000 2.179 91 I HA -0.229 3.940 4.170 -0.001 0.000 0.242 91 I C 1.881 177.915 176.117 -0.139 0.000 1.088 91 I CA 1.429 62.632 61.300 -0.162 0.000 1.357 91 I CB -0.443 37.384 38.000 -0.288 0.000 1.051 91 I HN 0.192 nan 8.210 nan 0.000 0.409 92 D N 0.579 121.055 120.400 0.127 0.000 2.123 92 D HA -0.219 4.420 4.640 -0.001 0.000 0.196 92 D C 2.220 178.456 176.300 -0.108 0.000 0.992 92 D CA 1.133 55.247 54.000 0.191 0.000 0.833 92 D CB -0.236 40.720 40.800 0.261 0.000 0.954 92 D HN 0.067 nan 8.370 nan 0.000 0.455 93 R N -0.182 120.151 120.500 -0.278 0.000 2.237 93 R HA 0.015 4.354 4.340 -0.001 0.000 0.219 93 R C 1.223 177.247 176.300 -0.459 0.000 1.080 93 R CA 1.328 57.022 56.100 -0.677 0.000 0.995 93 R CB -0.256 29.381 30.300 -1.106 0.000 0.875 93 R HN 0.213 nan 8.270 nan 0.000 0.462 94 G N -0.815 107.801 108.800 -0.306 0.000 2.159 94 G HA2 -0.234 3.725 3.960 -0.001 0.000 0.227 94 G HA3 -0.234 3.725 3.960 -0.001 0.000 0.227 94 G C -0.102 174.654 174.900 -0.240 0.000 0.986 94 G CA 0.090 45.036 45.100 -0.257 0.000 0.651 94 G HN 0.239 nan 8.290 nan 0.000 0.523 95 L N 0.965 122.041 121.223 -0.245 0.000 2.559 95 L HA 0.380 4.719 4.340 -0.001 0.000 0.282 95 L C 1.452 178.205 176.870 -0.195 0.000 1.232 95 L CA 0.416 55.138 54.840 -0.196 0.000 0.885 95 L CB 0.438 42.404 42.059 -0.156 0.000 1.131 95 L HN 0.461 nan 8.230 nan 0.000 0.498 96 A N 2.993 125.706 122.820 -0.179 0.000 2.327 96 A HA 0.412 4.731 4.320 -0.001 0.000 0.255 96 A C 1.390 178.766 177.584 -0.346 0.000 1.099 96 A CA 0.197 52.102 52.037 -0.222 0.000 0.801 96 A CB 0.293 19.198 19.000 -0.158 0.000 1.062 96 A HN 0.940 nan 8.150 nan 0.000 0.496 97 G N 0.113 108.550 108.800 -0.603 0.000 2.556 97 G HA2 -0.143 3.816 3.960 -0.001 0.000 0.220 97 G HA3 -0.143 3.816 3.960 -0.001 0.000 0.220 97 G C 1.616 175.946 174.900 -0.951 0.000 1.156 97 G CA 1.946 46.286 45.100 -1.266 0.000 0.766 97 G HN 1.360 nan 8.290 nan 0.000 0.583 98 A N 0.588 123.091 122.820 -0.529 0.000 1.908 98 A HA -0.035 4.284 4.320 -0.001 0.000 0.218 98 A C 2.264 179.838 177.584 -0.015 0.000 1.181 98 A CA 2.288 54.286 52.037 -0.065 0.000 0.627 98 A CB -0.384 18.659 19.000 0.070 0.000 0.818 98 A HN 0.360 nan 8.150 nan 0.000 0.445 99 E N 0.159 120.330 120.200 -0.048 0.000 2.072 99 E HA -0.074 4.275 4.350 -0.001 0.000 0.191 99 E C 1.961 178.583 176.600 0.038 0.000 0.985 99 E CA 0.911 57.328 56.400 0.028 0.000 0.801 99 E CB -0.404 29.299 29.700 0.005 0.000 0.750 99 E HN 0.628 nan 8.360 nan 0.000 0.452 100 L N 0.238 121.430 121.223 -0.053 0.000 2.042 100 L HA -0.166 4.173 4.340 -0.001 0.000 0.210 100 L C 2.636 179.550 176.870 0.073 0.000 1.076 100 L CA 1.322 56.149 54.840 -0.021 0.000 0.749 100 L CB -0.398 41.592 42.059 -0.115 0.000 0.893 100 L HN 0.100 nan 8.230 nan 0.000 0.432 101 R N 0.390 120.925 120.500 0.058 0.000 2.091 101 R HA -0.192 4.148 4.340 -0.001 0.000 0.238 101 R C 2.655 179.111 176.300 0.260 0.000 1.136 101 R CA 1.863 58.072 56.100 0.181 0.000 0.959 101 R CB -0.172 30.250 30.300 0.202 0.000 0.856 101 R HN 0.476 nan 8.270 nan 0.000 0.437 102 S N 0.102 115.941 115.700 0.232 0.000 2.382 102 S HA -0.140 4.330 4.470 -0.001 0.000 0.228 102 S C 2.000 176.842 174.600 0.404 0.000 1.027 102 S CA 1.287 59.668 58.200 0.301 0.000 0.991 102 S CB -0.407 62.975 63.200 0.304 0.000 0.823 102 S HN 0.382 nan 8.310 nan 0.000 0.469 103 I N -0.045 120.703 120.570 0.297 0.000 2.286 103 I HA -0.064 4.105 4.170 -0.001 0.000 0.245 103 I C 2.526 178.769 176.117 0.209 0.000 1.104 103 I CA 1.502 62.886 61.300 0.141 0.000 1.397 103 I CB -0.498 37.374 38.000 -0.213 0.000 1.072 103 I HN 0.288 nan 8.210 nan 0.000 0.417 104 Y N 1.822 122.194 120.300 0.120 0.000 2.165 104 Y HA -0.248 4.301 4.550 -0.001 0.000 0.286 104 Y C 2.309 178.319 175.900 0.182 0.000 1.155 104 Y CA 1.577 59.758 58.100 0.137 0.000 1.164 104 Y CB -0.310 38.216 38.460 0.110 0.000 0.978 104 Y HN 0.008 nan 8.280 nan 0.000 0.513 105 L N -0.064 121.299 121.223 0.234 0.000 2.043 105 L HA -0.261 4.078 4.340 -0.001 0.000 0.212 105 L C 2.450 179.376 176.870 0.093 0.000 1.075 105 L CA 1.741 56.664 54.840 0.139 0.000 0.752 105 L CB -0.577 41.609 42.059 0.212 0.000 0.891 105 L HN 0.269 nan 8.230 nan 0.000 0.432 106 E N -0.567 119.760 120.200 0.212 0.000 2.107 106 E HA -0.110 4.240 4.350 -0.001 0.000 0.191 106 E C 2.182 178.899 176.600 0.195 0.000 0.982 106 E CA 1.354 57.909 56.400 0.258 0.000 0.809 106 E CB -0.347 29.644 29.700 0.485 0.000 0.756 106 E HN 0.456 nan 8.360 nan 0.000 0.459 107 T N 1.567 116.200 114.554 0.131 0.000 2.652 107 T HA -0.160 4.189 4.350 -0.001 0.000 0.267 107 T C 1.988 176.782 174.700 0.157 0.000 1.039 107 T CA 1.811 63.984 62.100 0.123 0.000 1.153 107 T CB -0.271 68.662 68.868 0.108 0.000 0.863 107 T HN 0.280 nan 8.240 nan 0.000 0.428 108 A N 1.396 124.149 122.820 -0.112 0.000 1.902 108 A HA 0.160 4.480 4.320 -0.001 0.000 0.217 108 A C 2.651 180.299 177.584 0.107 0.000 1.181 108 A CA 1.862 53.858 52.037 -0.069 0.000 0.623 108 A CB -1.117 17.658 19.000 -0.376 0.000 0.818 108 A HN 0.515 nan 8.150 nan 0.000 0.443 109 A N -0.339 122.537 122.820 0.093 0.000 1.933 109 A HA -0.046 4.274 4.320 -0.001 0.000 0.218 109 A C 2.160 179.869 177.584 0.207 0.000 1.175 109 A CA 1.508 53.632 52.037 0.146 0.000 0.628 109 A CB -0.561 18.528 19.000 0.149 0.000 0.814 109 A HN 0.475 nan 8.150 nan 0.000 0.444 110 L N -2.795 118.549 121.223 0.202 0.000 2.093 110 L HA -0.184 4.155 4.340 -0.001 0.000 0.208 110 L C 2.547 179.510 176.870 0.154 0.000 1.085 110 L CA 1.043 56.002 54.840 0.198 0.000 0.755 110 L CB -0.425 41.656 42.059 0.036 0.000 0.904 110 L HN 0.606 nan 8.230 nan 0.000 0.435 111 W N 0.055 121.444 121.300 0.147 0.000 2.358 111 W HA -0.165 4.495 4.660 -0.001 0.000 0.303 111 W C 2.365 178.969 176.519 0.142 0.000 1.208 111 W CA 0.751 58.194 57.345 0.163 0.000 1.274 111 W CB -0.293 29.216 29.460 0.081 0.000 1.138 111 W HN 0.008 nan 8.180 nan 0.000 0.515 112 L N -0.288 121.117 121.223 0.303 0.000 2.017 112 L HA -0.235 4.105 4.340 -0.001 0.000 0.208 112 L C 2.110 179.046 176.870 0.110 0.000 1.073 112 L CA 1.322 56.259 54.840 0.161 0.000 0.745 112 L CB -0.864 41.262 42.059 0.112 0.000 0.894 112 L HN -0.109 nan 8.230 nan 0.000 0.432 113 D N -0.896 119.590 120.400 0.144 0.000 2.104 113 D HA -0.249 4.390 4.640 -0.001 0.000 0.194 113 D C 1.885 178.169 176.300 -0.026 0.000 0.994 113 D CA 1.274 55.299 54.000 0.042 0.000 0.830 113 D CB -0.336 40.567 40.800 0.171 0.000 0.959 113 D HN 0.279 nan 8.370 nan 0.000 0.452 114 Y N 2.158 122.478 120.300 0.033 0.000 2.081 114 Y HA -0.274 4.275 4.550 -0.001 0.000 0.280 114 Y C 2.330 178.217 175.900 -0.022 0.000 1.163 114 Y CA 1.798 59.903 58.100 0.008 0.000 1.135 114 Y CB -0.678 37.786 38.460 0.006 0.000 0.970 114 Y HN -0.118 nan 8.280 nan 0.000 0.498 115 S N 0.479 116.047 115.700 -0.221 0.000 2.382 115 S HA -0.173 4.296 4.470 -0.001 0.000 0.228 115 S C 1.948 176.416 174.600 -0.220 0.000 1.027 115 S CA 1.506 59.508 58.200 -0.331 0.000 0.991 115 S CB -0.298 62.820 63.200 -0.136 0.000 0.823 115 S HN 0.484 nan 8.310 nan 0.000 0.469 116 R N 0.777 121.191 120.500 -0.143 0.000 2.075 116 R HA 0.118 4.458 4.340 -0.001 0.000 0.232 116 R C 2.225 178.433 176.300 -0.154 0.000 1.126 116 R CA 0.925 56.952 56.100 -0.121 0.000 0.963 116 R CB -0.481 29.770 30.300 -0.081 0.000 0.858 116 R HN 0.326 nan 8.270 nan 0.000 0.435 117 L N 0.393 121.482 121.223 -0.225 0.000 2.083 117 L HA -0.184 4.156 4.340 -0.001 0.000 0.209 117 L C 2.325 179.070 176.870 -0.208 0.000 1.083 117 L CA 0.645 55.329 54.840 -0.259 0.000 0.752 117 L CB -0.413 41.360 42.059 -0.477 0.000 0.899 117 L HN 0.186 nan 8.230 nan 0.000 0.433 118 L N 0.280 121.368 121.223 -0.226 0.000 2.012 118 L HA -0.114 4.225 4.340 -0.001 0.000 0.210 118 L C 2.381 179.151 176.870 -0.168 0.000 1.073 118 L CA 2.259 56.966 54.840 -0.222 0.000 0.748 118 L CB -1.189 40.672 42.059 -0.330 0.000 0.891 118 L HN 0.152 nan 8.230 nan 0.000 0.431 119 G N -1.255 107.455 108.800 -0.150 0.000 2.418 119 G HA2 -0.261 3.699 3.960 -0.001 0.000 0.217 119 G HA3 -0.261 3.699 3.960 -0.001 0.000 0.217 119 G C 1.602 176.447 174.900 -0.093 0.000 1.158 119 G CA 0.901 45.938 45.100 -0.104 0.000 0.771 119 G HN 0.658 nan 8.290 nan 0.000 0.545 120 A N 1.189 123.950 122.820 -0.098 0.000 1.902 120 A HA 0.250 4.569 4.320 -0.001 0.000 0.217 120 A C 2.833 180.363 177.584 -0.091 0.000 1.181 120 A CA 2.304 54.292 52.037 -0.081 0.000 0.623 120 A CB -0.828 18.137 19.000 -0.059 0.000 0.818 120 A HN 0.807 nan 8.150 nan 0.000 0.443 121 A N -0.086 122.661 122.820 -0.122 0.000 1.883 121 A HA -0.192 4.128 4.320 -0.001 0.000 0.217 121 A C 2.237 179.739 177.584 -0.137 0.000 1.186 121 A CA 1.680 53.629 52.037 -0.146 0.000 0.624 121 A CB -0.483 18.392 19.000 -0.208 0.000 0.822 121 A HN 0.558 nan 8.150 nan 0.000 0.444 122 R N -0.295 120.135 120.500 -0.117 0.000 2.096 122 R HA -0.112 4.227 4.340 -0.001 0.000 0.235 122 R C 1.610 177.865 176.300 -0.074 0.000 1.127 122 R CA 1.439 57.488 56.100 -0.086 0.000 0.968 122 R CB -0.380 29.887 30.300 -0.056 0.000 0.861 122 R HN 0.497 nan 8.270 nan 0.000 0.440 123 D N -0.119 120.238 120.400 -0.070 0.000 2.117 123 D HA -0.151 4.488 4.640 -0.001 0.000 0.197 123 D C 1.848 178.108 176.300 -0.067 0.000 0.987 123 D CA 1.317 55.281 54.000 -0.060 0.000 0.829 123 D CB -0.456 40.311 40.800 -0.056 0.000 0.961 123 D HN 0.043 nan 8.370 nan 0.000 0.460 124 S N -0.039 115.614 115.700 -0.079 0.000 2.359 124 S HA -0.117 4.353 4.470 -0.001 0.000 0.224 124 S C 2.106 176.646 174.600 -0.101 0.000 1.035 124 S CA 0.715 58.865 58.200 -0.083 0.000 1.018 124 S CB -0.352 62.796 63.200 -0.086 0.000 0.876 124 S HN 0.189 nan 8.310 nan 0.000 0.448 125 L N 0.865 122.008 121.223 -0.134 0.000 2.131 125 L HA -0.125 4.215 4.340 -0.001 0.000 0.210 125 L C 3.234 180.046 176.870 -0.097 0.000 1.092 125 L CA 1.565 56.306 54.840 -0.165 0.000 0.759 125 L CB -0.686 41.250 42.059 -0.205 0.000 0.903 125 L HN 0.467 nan 8.230 nan 0.000 0.435 126 R N -0.144 120.315 120.500 -0.068 0.000 2.062 126 R HA -0.137 4.202 4.340 -0.001 0.000 0.229 126 R C 2.070 178.347 176.300 -0.039 0.000 1.128 126 R CA 1.436 57.510 56.100 -0.042 0.000 0.960 126 R CB -1.506 28.774 30.300 -0.034 0.000 0.855 126 R HN 0.286 nan 8.270 nan 0.000 0.432 127 E N 0.952 121.126 120.200 -0.044 0.000 2.333 127 E HA -0.208 4.142 4.350 -0.001 0.000 0.200 127 E C 1.846 178.424 176.600 -0.035 0.000 1.010 127 E CA 1.744 58.121 56.400 -0.038 0.000 0.841 127 E CB -0.230 29.445 29.700 -0.042 0.000 0.757 127 E HN 0.907 nan 8.360 nan 0.000 0.508 128 Q N -1.776 117.998 119.800 -0.043 0.000 2.198 128 Q HA 0.424 4.764 4.340 -0.001 0.000 0.209 128 Q C 0.667 176.654 176.000 -0.023 0.000 0.848 128 Q CA 0.259 56.042 55.803 -0.034 0.000 0.974 128 Q CB 1.239 29.951 28.738 -0.044 0.000 1.115 128 Q HN 0.252 nan 8.270 nan 0.000 0.494 136 A N 3.518 126.391 122.820 0.088 0.000 2.520 136 A HA 0.586 4.905 4.320 -0.001 0.000 0.245 136 A C -1.749 175.887 177.584 0.086 0.000 1.072 136 A CA -0.711 51.377 52.037 0.084 0.000 0.761 136 A CB -0.286 18.771 19.000 0.095 0.000 1.004 136 A HN 0.352 nan 8.150 nan 0.000 0.499 137 P HA 0.094 nan 4.420 nan 0.000 0.271 137 P C 1.020 178.361 177.300 0.069 0.000 1.238 137 P CA 0.499 63.623 63.100 0.040 0.000 0.794 137 P CB 0.528 32.248 31.700 0.034 0.000 0.959 138 A N 1.565 124.390 122.820 0.008 0.000 1.917 138 A HA -0.111 4.208 4.320 -0.001 0.000 0.219 138 A C 1.247 179.017 177.584 0.311 0.000 1.182 138 A CA 1.441 53.523 52.037 0.075 0.000 0.633 138 A CB -0.844 18.109 19.000 -0.077 0.000 0.819 138 A HN 0.515 nan 8.150 nan 0.000 0.448 139 L N -1.507 119.816 121.223 0.167 0.000 2.385 139 L HA 0.612 4.951 4.340 -0.001 0.000 0.273 139 L C -0.396 176.530 176.870 0.094 0.000 0.990 139 L CA -0.601 54.310 54.840 0.119 0.000 0.821 139 L CB 2.151 44.179 42.059 -0.050 0.000 1.279 139 L HN 0.153 nan 8.230 nan 0.000 0.412 140 A N 4.118 127.012 122.820 0.123 0.000 2.508 140 A HA 0.581 4.900 4.320 -0.001 0.000 0.336 140 A C -2.154 175.520 177.584 0.149 0.000 1.360 140 A CA -1.331 50.768 52.037 0.105 0.000 0.841 140 A CB 0.451 19.504 19.000 0.089 0.000 1.136 140 A HN 0.510 nan 8.150 nan 0.000 0.489 141 P HA -0.123 nan 4.420 nan 0.000 0.225 141 P C 1.319 178.919 177.300 0.498 0.000 1.148 141 P CA 0.930 64.278 63.100 0.413 0.000 0.779 141 P CB 0.142 32.152 31.700 0.518 0.000 0.780 142 R N -0.691 119.790 120.500 -0.031 0.000 2.237 142 R HA -0.009 4.330 4.340 -0.001 0.000 0.219 142 R C 1.454 177.774 176.300 0.034 0.000 1.080 142 R CA 1.106 57.015 56.100 -0.317 0.000 0.995 142 R CB -0.901 29.042 30.300 -0.595 0.000 0.875 142 R HN 0.361 nan 8.270 nan 0.000 0.462 143 T N -3.887 110.781 114.554 0.191 0.000 2.867 143 T HA 0.272 4.622 4.350 -0.001 0.000 0.286 143 T C 1.489 176.402 174.700 0.355 0.000 1.022 143 T CA -0.345 61.894 62.100 0.232 0.000 0.933 143 T CB 1.292 70.254 68.868 0.158 0.000 1.280 143 T HN 0.073 nan 8.240 nan 0.000 0.566 144 G N -0.678 108.277 108.800 0.259 0.000 2.708 144 G HA2 -0.041 3.919 3.960 -0.001 0.000 0.210 144 G HA3 -0.041 3.919 3.960 -0.001 0.000 0.210 144 G C 1.218 176.256 174.900 0.230 0.000 1.141 144 G CA 0.067 45.292 45.100 0.208 0.000 0.788 144 G HN 0.777 nan 8.290 nan 0.000 0.531 145 Q N -0.999 118.969 119.800 0.280 0.000 2.472 145 Q HA 0.014 4.353 4.340 -0.001 0.000 0.208 145 Q C 1.623 177.802 176.000 0.299 0.000 0.958 145 Q CA -0.192 55.830 55.803 0.364 0.000 0.932 145 Q CB -0.137 28.797 28.738 0.327 0.000 1.007 145 Q HN 0.651 nan 8.270 nan 0.000 0.508 146 Y N 2.242 122.604 120.300 0.103 0.000 2.096 146 Y HA -0.259 4.290 4.550 -0.001 0.000 0.278 146 Y C -0.864 174.987 175.900 -0.082 0.000 1.192 146 Y CA 2.152 60.260 58.100 0.013 0.000 1.143 146 Y CB -0.833 37.575 38.460 -0.087 0.000 0.963 146 Y HN 0.158 nan 8.280 nan 0.000 0.505 147 P HA -0.181 nan 4.420 nan 0.000 0.218 147 P C 1.218 178.423 177.300 -0.157 0.000 1.148 147 P CA 1.783 64.830 63.100 -0.088 0.000 0.822 147 P CB -0.283 31.492 31.700 0.124 0.000 0.784 148 F N -0.155 119.781 119.950 -0.024 0.000 2.186 148 F HA -0.049 4.477 4.527 -0.001 0.000 0.299 148 F C 2.454 178.056 175.800 -0.329 0.000 1.090 148 F CA 1.202 59.119 58.000 -0.138 0.000 1.307 148 F CB -1.383 37.485 39.000 -0.221 0.000 1.019 148 F HN -0.110 nan 8.300 nan 0.000 0.489 149 A N -0.117 122.587 122.820 -0.194 0.000 1.930 149 A HA -0.116 4.204 4.320 -0.001 0.000 0.217 149 A C 2.095 179.465 177.584 -0.357 0.000 1.175 149 A CA 1.315 53.159 52.037 -0.321 0.000 0.627 149 A CB -1.002 17.779 19.000 -0.364 0.000 0.815 149 A HN 0.332 nan 8.150 nan 0.000 0.443 150 L N -0.032 120.902 121.223 -0.482 0.000 2.017 150 L HA -0.209 4.131 4.340 -0.001 0.000 0.208 150 L C 2.461 179.219 176.870 -0.187 0.000 1.073 150 L CA 2.711 57.292 54.840 -0.432 0.000 0.745 150 L CB -0.864 40.863 42.059 -0.553 0.000 0.894 150 L HN 0.597 nan 8.230 nan 0.000 0.432 151 Q N -0.657 119.088 119.800 -0.091 0.000 2.061 151 Q HA -0.230 4.109 4.340 -0.001 0.000 0.204 151 Q C 2.310 178.377 176.000 0.111 0.000 0.984 151 Q CA 2.331 58.173 55.803 0.065 0.000 0.846 151 Q CB -0.238 28.597 28.738 0.162 0.000 0.902 151 Q HN 0.638 nan 8.270 nan 0.000 0.421 152 L N 0.267 121.526 121.223 0.060 0.000 2.046 152 L HA -0.231 4.108 4.340 -0.001 0.000 0.208 152 L C 2.445 179.413 176.870 0.163 0.000 1.077 152 L CA 1.005 55.936 54.840 0.152 0.000 0.747 152 L CB -0.347 41.663 42.059 -0.081 0.000 0.896 152 L HN 0.328 nan 8.230 nan 0.000 0.432 153 L N -0.889 120.339 121.223 0.009 0.000 2.068 153 L HA 0.015 4.355 4.340 -0.001 0.000 0.204 153 L C 1.712 178.571 176.870 -0.019 0.000 1.076 153 L CA 0.290 55.126 54.840 -0.007 0.000 0.753 153 L CB -0.637 41.387 42.059 -0.059 0.000 0.910 153 L HN 0.181 nan 8.230 nan 0.000 0.439 157 V N 1.780 121.614 119.914 -0.133 0.000 2.307 157 V HA 0.015 4.135 4.120 -0.001 0.000 0.245 157 V C 2.708 178.752 176.094 -0.083 0.000 1.045 157 V CA 1.908 64.160 62.300 -0.080 0.000 1.024 157 V CB -0.477 31.321 31.823 -0.042 0.000 0.651 157 V HN 0.310 nan 8.190 nan 0.000 0.449 158 L N -0.720 120.442 121.223 -0.100 0.000 2.376 158 L HA 0.025 4.364 4.340 -0.001 0.000 0.219 158 L C 1.525 178.399 176.870 0.007 0.000 1.133 158 L CA 0.923 55.727 54.840 -0.059 0.000 0.816 158 L CB -0.098 41.909 42.059 -0.087 0.000 0.933 158 L HN 0.312 nan 8.230 nan 0.000 0.449 159 L N -1.177 120.012 121.223 -0.058 0.000 2.910 159 L HA 0.187 4.527 4.340 -0.001 0.000 0.252 159 L C 0.102 177.030 176.870 0.096 0.000 1.195 159 L CA -0.292 54.603 54.840 0.092 0.000 1.003 159 L CB -0.048 41.965 42.059 -0.076 0.000 1.328 159 L HN 0.064 nan 8.230 nan 0.000 0.540 160 D N 2.034 122.429 120.400 -0.008 0.000 2.686 160 D HA -0.236 4.404 4.640 -0.001 0.000 0.235 160 D C 0.475 176.779 176.300 0.006 0.000 1.160 160 D CA 0.889 54.866 54.000 -0.038 0.000 0.645 160 D CB -0.238 40.491 40.800 -0.117 0.000 1.039 160 D HN 0.452 nan 8.370 nan 0.000 0.423 161 A N 1.019 123.840 122.820 0.001 0.000 2.812 161 A HA 0.252 4.571 4.320 -0.001 0.000 0.294 161 A C 1.384 179.028 177.584 0.100 0.000 1.014 161 A CA -0.323 51.768 52.037 0.090 0.000 1.024 161 A CB 0.388 19.508 19.000 0.199 0.000 1.162 161 A HN 0.328 nan 8.150 nan 0.000 0.511 162 Q N 0.580 120.405 119.800 0.043 0.000 2.437 162 Q HA -0.167 4.173 4.340 -0.001 0.000 0.210 162 Q C 1.675 177.711 176.000 0.060 0.000 0.972 162 Q CA 1.239 57.066 55.803 0.040 0.000 0.903 162 Q CB 0.090 28.832 28.738 0.006 0.000 0.967 162 Q HN 0.907 nan 8.270 nan 0.000 0.486 163 E N 0.841 121.083 120.200 0.069 0.000 2.265 163 E HA -0.192 4.157 4.350 -0.001 0.000 0.196 163 E C 1.542 178.190 176.600 0.080 0.000 0.996 163 E CA 0.909 57.348 56.400 0.064 0.000 0.832 163 E CB -0.250 29.488 29.700 0.063 0.000 0.756 163 E HN 0.421 nan 8.360 nan 0.000 0.491 164 L N 0.362 121.657 121.223 0.120 0.000 2.341 164 L HA 0.065 4.404 4.340 -0.001 0.000 0.214 164 L C 2.556 179.481 176.870 0.090 0.000 1.115 164 L CA 0.231 55.143 54.840 0.120 0.000 0.820 164 L CB -0.182 41.984 42.059 0.180 0.000 0.944 164 L HN 0.032 nan 8.230 nan 0.000 0.452 165 I N 0.274 120.895 120.570 0.084 0.000 2.226 165 I HA -0.205 3.964 4.170 -0.001 0.000 0.245 165 I C -0.326 175.800 176.117 0.016 0.000 1.100 165 I CA 1.427 62.758 61.300 0.052 0.000 1.374 165 I CB -1.203 36.820 38.000 0.040 0.000 1.057 165 I HN 0.204 nan 8.210 nan 0.000 0.413 166 P HA -0.185 nan 4.420 nan 0.000 0.215 166 P C 1.527 178.815 177.300 -0.020 0.000 1.157 166 P CA 1.876 64.986 63.100 0.017 0.000 0.868 166 P CB -0.019 31.704 31.700 0.039 0.000 0.788 167 A N -0.695 122.122 122.820 -0.005 0.000 1.883 167 A HA -0.189 4.130 4.320 -0.001 0.000 0.217 167 A C 2.215 179.763 177.584 -0.060 0.000 1.186 167 A CA 1.590 53.613 52.037 -0.023 0.000 0.624 167 A CB -1.719 17.288 19.000 0.012 0.000 0.822 167 A HN 0.098 nan 8.150 nan 0.000 0.444 168 L N -0.634 120.567 121.223 -0.037 0.000 2.017 168 L HA -0.179 4.161 4.340 -0.001 0.000 0.208 168 L C 2.555 179.345 176.870 -0.133 0.000 1.073 168 L CA 1.255 56.062 54.840 -0.054 0.000 0.745 168 L CB -0.687 41.356 42.059 -0.026 0.000 0.894 168 L HN 0.246 nan 8.230 nan 0.000 0.432 169 V N -0.099 119.723 119.914 -0.154 0.000 2.287 169 V HA -0.319 3.800 4.120 -0.001 0.000 0.248 169 V C 2.535 178.284 176.094 -0.575 0.000 1.053 169 V CA 2.190 64.340 62.300 -0.250 0.000 1.027 169 V CB -0.537 31.201 31.823 -0.141 0.000 0.646 169 V HN 0.543 nan 8.190 nan 0.000 0.447 170 E N -0.042 119.760 120.200 -0.663 0.000 2.047 170 E HA -0.221 4.128 4.350 -0.001 0.000 0.191 170 E C 2.134 178.430 176.600 -0.507 0.000 0.987 170 E CA 1.648 57.441 56.400 -1.011 0.000 0.799 170 E CB 0.032 29.480 29.700 -0.420 0.000 0.752 170 E HN 0.746 nan 8.360 nan 0.000 0.449 171 E N -0.343 119.700 120.200 -0.261 0.000 2.127 171 E HA -0.036 4.314 4.350 -0.001 0.000 0.191 171 E C 2.183 178.716 176.600 -0.110 0.000 0.964 171 E CA 0.654 56.970 56.400 -0.141 0.000 0.832 171 E CB 0.502 30.156 29.700 -0.076 0.000 0.790 171 E HN 0.112 nan 8.360 nan 0.000 0.465 172 V N 1.418 121.276 119.914 -0.093 0.000 2.446 172 V HA -0.098 4.022 4.120 -0.001 0.000 0.244 172 V C 2.060 178.118 176.094 -0.060 0.000 1.039 172 V CA 1.114 63.393 62.300 -0.035 0.000 1.045 172 V CB -0.168 31.661 31.823 0.011 0.000 0.681 172 V HN 0.216 nan 8.190 nan 0.000 0.459 173 L N -0.764 120.392 121.223 -0.113 0.000 2.529 173 L HA 0.144 4.483 4.340 -0.001 0.000 0.223 173 L C 0.919 177.747 176.870 -0.071 0.000 1.113 173 L CA 0.249 55.042 54.840 -0.079 0.000 0.861 173 L CB -0.459 41.549 42.059 -0.086 0.000 1.012 173 L HN 0.376 nan 8.230 nan 0.000 0.461 174 Q N -0.092 119.612 119.800 -0.160 0.000 2.411 174 Q HA -0.264 4.075 4.340 -0.001 0.000 0.305 174 Q C -0.206 175.817 176.000 0.038 0.000 1.273 174 Q CA 0.551 56.283 55.803 -0.118 0.000 0.895 174 Q CB -1.674 27.072 28.738 0.013 0.000 1.198 174 Q HN 0.469 nan 8.270 nan 0.000 0.470 175 F N -2.745 117.225 119.950 0.033 0.000 2.953 175 F HA -0.228 4.299 4.527 -0.001 0.000 0.292 175 F C 0.616 176.460 175.800 0.073 0.000 0.747 175 F CA 1.233 59.256 58.000 0.038 0.000 1.222 175 F CB -1.258 37.757 39.000 0.026 0.000 1.457 175 F HN 0.269 nan 8.300 nan 0.000 0.383 176 D N 1.672 122.197 120.400 0.209 0.000 2.619 176 D HA 0.262 4.902 4.640 -0.001 0.000 0.224 176 D C 0.402 176.932 176.300 0.382 0.000 1.133 176 D CA 0.636 54.792 54.000 0.260 0.000 1.017 176 D CB 0.109 41.015 40.800 0.177 0.000 1.077 176 D HN 0.303 nan 8.370 nan 0.000 0.503 177 T N -0.421 114.316 114.554 0.304 0.000 2.912 177 T HA 0.587 4.936 4.350 -0.001 0.000 0.288 177 T C 0.051 174.683 174.700 -0.115 0.000 1.030 177 T CA -1.034 61.157 62.100 0.150 0.000 1.020 177 T CB 2.232 71.132 68.868 0.053 0.000 1.056 177 T HN 0.160 nan 8.240 nan 0.000 0.480 178 D N 0.330 120.397 120.400 -0.555 0.000 2.588 178 D HA 0.295 4.935 4.640 -0.001 0.000 0.268 178 D C 1.372 177.479 176.300 -0.322 0.000 1.176 178 D CA -1.151 52.369 54.000 -0.800 0.000 1.080 178 D CB 0.825 40.686 40.800 -1.565 0.000 1.186 178 D HN 0.580 nan 8.370 nan 0.000 0.619 179 R N -1.134 119.214 120.500 -0.254 0.000 2.094 179 R HA -0.170 4.169 4.340 -0.001 0.000 0.239 179 R C 2.248 178.483 176.300 -0.108 0.000 1.137 179 R CA 1.550 57.554 56.100 -0.159 0.000 0.943 179 R CB -0.641 29.548 30.300 -0.186 0.000 0.850 179 R HN 0.430 nan 8.270 nan 0.000 0.433 180 L N 1.187 122.380 121.223 -0.049 0.000 1.989 180 L HA -0.150 4.189 4.340 -0.001 0.000 0.211 180 L C 2.105 179.012 176.870 0.061 0.000 1.071 180 L CA 1.714 56.616 54.840 0.104 0.000 0.749 180 L CB -0.527 41.603 42.059 0.117 0.000 0.890 180 L HN 0.278 nan 8.230 nan 0.000 0.431 181 L N -0.567 120.632 121.223 -0.040 0.000 2.079 181 L HA -0.237 4.102 4.340 -0.001 0.000 0.210 181 L C 2.280 179.134 176.870 -0.027 0.000 1.081 181 L CA 1.398 56.193 54.840 -0.074 0.000 0.752 181 L CB -1.004 40.974 42.059 -0.136 0.000 0.896 181 L HN 0.304 nan 8.230 nan 0.000 0.433 182 D N -0.694 119.686 120.400 -0.032 0.000 2.117 182 D HA -0.194 4.445 4.640 -0.001 0.000 0.197 182 D C 2.092 178.356 176.300 -0.060 0.000 0.987 182 D CA 1.402 55.369 54.000 -0.055 0.000 0.829 182 D CB -0.231 40.508 40.800 -0.101 0.000 0.961 182 D HN 0.272 nan 8.370 nan 0.000 0.460 183 Y N 0.720 120.968 120.300 -0.086 0.000 2.224 183 Y HA -0.061 4.489 4.550 -0.001 0.000 0.289 183 Y C 2.373 178.304 175.900 0.051 0.000 1.146 183 Y CA 0.734 58.835 58.100 0.002 0.000 1.182 183 Y CB -0.271 38.244 38.460 0.092 0.000 0.983 183 Y HN -0.035 nan 8.280 nan 0.000 0.524 184 L N -1.654 119.682 121.223 0.188 0.000 2.141 184 L HA -0.132 4.208 4.340 -0.001 0.000 0.209 184 L C 2.288 179.180 176.870 0.035 0.000 1.094 184 L CA 1.353 56.254 54.840 0.102 0.000 0.763 184 L CB -0.751 41.338 42.059 0.050 0.000 0.908 184 L HN 0.272 nan 8.230 nan 0.000 0.437 185 G N -1.473 107.332 108.800 0.009 0.000 3.088 185 G HA2 0.207 4.167 3.960 -0.001 0.000 0.217 185 G HA3 0.207 4.167 3.960 -0.001 0.000 0.217 185 G C 1.598 176.481 174.900 -0.028 0.000 1.159 185 G CA 0.522 45.616 45.100 -0.009 0.000 0.760 185 G HN 0.338 nan 8.290 nan 0.000 0.550 186 A N 1.662 124.449 122.820 -0.054 0.000 1.851 186 A HA 0.150 4.469 4.320 -0.001 0.000 0.216 186 A C 2.815 180.350 177.584 -0.081 0.000 1.195 186 A CA 2.382 54.357 52.037 -0.103 0.000 0.622 186 A CB -0.973 17.921 19.000 -0.176 0.000 0.831 186 A HN 0.774 nan 8.150 nan 0.000 0.444 187 A N -0.320 122.455 122.820 -0.075 0.000 1.892 187 A HA 0.058 4.377 4.320 -0.001 0.000 0.218 187 A C 2.543 180.102 177.584 -0.042 0.000 1.188 187 A CA 2.665 54.662 52.037 -0.066 0.000 0.631 187 A CB -1.152 17.807 19.000 -0.069 0.000 0.822 187 A HN 1.196 nan 8.150 nan 0.000 0.447 188 A N -0.685 122.119 122.820 -0.027 0.000 1.898 188 A HA 0.023 4.343 4.320 -0.001 0.000 0.216 188 A C 2.111 179.694 177.584 -0.002 0.000 1.181 188 A CA 1.479 53.511 52.037 -0.009 0.000 0.620 188 A CB -0.538 18.465 19.000 0.004 0.000 0.819 188 A HN 0.466 nan 8.150 nan 0.000 0.442 189 L N -1.215 120.006 121.223 -0.004 0.000 2.395 189 L HA 0.122 4.461 4.340 -0.001 0.000 0.218 189 L C 1.692 178.559 176.870 -0.006 0.000 1.130 189 L CA 0.615 55.461 54.840 0.011 0.000 0.826 189 L CB -0.262 41.812 42.059 0.025 0.000 0.941 189 L HN 0.606 nan 8.230 nan 0.000 0.451 190 G N 0.081 108.866 108.800 -0.026 0.000 2.176 190 G HA2 -0.259 3.700 3.960 -0.001 0.000 0.252 190 G HA3 -0.259 3.700 3.960 -0.001 0.000 0.252 190 G C 0.116 174.986 174.900 -0.050 0.000 1.024 190 G CA 0.122 45.200 45.100 -0.036 0.000 0.755 190 G HN 0.068 nan 8.290 nan 0.000 0.507 191 L N 0.904 122.089 121.223 -0.063 0.000 2.455 191 L HA 0.534 4.874 4.340 -0.001 0.000 0.272 191 L C 2.007 178.810 176.870 -0.112 0.000 1.174 191 L CA 1.054 55.842 54.840 -0.087 0.000 0.869 191 L CB 0.524 42.519 42.059 -0.108 0.000 1.130 191 L HN 0.801 nan 8.230 nan 0.000 0.474 192 T N -2.970 111.522 114.554 -0.104 0.000 3.054 192 T HA 0.248 4.598 4.350 -0.001 0.000 0.255 192 T C 0.487 175.112 174.700 -0.125 0.000 1.035 192 T CA 0.341 62.378 62.100 -0.106 0.000 0.941 192 T CB 0.131 68.955 68.868 -0.073 0.000 1.026 192 T HN 0.742 nan 8.240 nan 0.000 0.533 193 S N -0.030 115.583 115.700 -0.145 0.000 2.671 193 S HA 0.881 5.351 4.470 -0.001 0.000 0.277 193 S C -1.309 173.169 174.600 -0.202 0.000 1.165 193 S CA -0.700 57.408 58.200 -0.154 0.000 0.822 193 S CB 1.679 64.823 63.200 -0.094 0.000 1.150 193 S HN 0.835 nan 8.310 nan 0.000 0.479 194 A N 0.661 123.367 122.820 -0.190 0.000 2.515 194 A HA 0.844 5.163 4.320 -0.001 0.000 0.298 194 A C 0.012 177.541 177.584 -0.091 0.000 1.059 194 A CA -0.484 51.442 52.037 -0.184 0.000 0.698 194 A CB 1.359 20.169 19.000 -0.318 0.000 1.289 194 A HN 1.590 nan 8.150 nan 0.000 0.404 195 S N -0.247 115.408 115.700 -0.076 0.000 2.553 195 S HA -0.030 4.439 4.470 -0.001 0.000 0.293 195 S C 0.827 175.400 174.600 -0.045 0.000 1.296 195 S CA 0.928 59.097 58.200 -0.052 0.000 1.046 195 S CB 0.137 63.291 63.200 -0.076 0.000 0.810 195 S HN 0.640 nan 8.310 nan 0.000 0.505 196 E N 1.844 122.035 120.200 -0.016 0.000 2.442 196 E HA 0.059 4.409 4.350 -0.001 0.000 0.195 196 E C 0.195 176.799 176.600 0.006 0.000 1.030 196 E CA 0.225 56.627 56.400 0.003 0.000 0.869 196 E CB 0.235 29.947 29.700 0.020 0.000 0.857 196 E HN 0.705 nan 8.360 nan 0.000 0.505 197 E N 0.971 121.165 120.200 -0.010 0.000 2.349 197 E HA 0.181 4.531 4.350 -0.001 0.000 0.265 197 E C -0.568 175.986 176.600 -0.077 0.000 1.064 197 E CA 0.189 56.594 56.400 0.008 0.000 0.886 197 E CB 1.411 31.170 29.700 0.097 0.000 1.036 197 E HN -0.172 nan 8.360 nan 0.000 0.413 198 T N 2.495 117.048 114.554 -0.001 0.000 2.847 198 T HA 0.208 4.557 4.350 -0.001 0.000 0.291 198 T C 0.083 174.826 174.700 0.071 0.000 0.998 198 T CA -0.559 61.526 62.100 -0.024 0.000 0.967 198 T CB 0.299 69.212 68.868 0.074 0.000 0.954 198 T HN 0.279 nan 8.240 nan 0.000 0.441 199 F N 1.321 121.194 119.950 -0.129 0.000 2.259 199 F HA 0.070 4.596 4.527 -0.001 0.000 0.298 199 F C 1.571 176.986 175.800 -0.641 0.000 1.088 199 F CA 0.574 58.382 58.000 -0.321 0.000 1.358 199 F CB -0.050 38.792 39.000 -0.264 0.000 1.040 199 F HN 0.558 nan 8.300 nan 0.000 0.505 200 H N -0.487 118.604 119.070 0.036 0.000 2.716 200 H HA 0.209 4.764 4.556 -0.001 0.000 0.260 200 H C -1.914 173.493 175.328 0.131 0.000 1.280 200 H CA -1.605 54.486 56.048 0.071 0.000 1.506 200 H CB 1.038 30.831 29.762 0.051 0.000 1.514 200 H HN -0.077 nan 8.280 nan 0.000 0.502 201 P HA -0.151 nan 4.420 nan 0.000 0.218 201 P C 0.395 177.735 177.300 0.066 0.000 1.146 201 P CA 1.205 64.371 63.100 0.109 0.000 0.813 201 P CB 0.340 32.078 31.700 0.063 0.000 0.778 202 R N -0.108 120.407 120.500 0.026 0.000 2.239 202 R HA 0.237 4.577 4.340 -0.001 0.000 0.332 202 R C -2.031 174.149 176.300 -0.200 0.000 0.988 202 R CA -2.022 54.021 56.100 -0.094 0.000 0.859 202 R CB 0.503 30.747 30.300 -0.093 0.000 1.148 202 R HN 0.176 nan 8.270 nan 0.000 0.482 203 P HA 0.056 nan 4.420 nan 0.000 0.252 203 P C 0.730 177.960 177.300 -0.115 0.000 1.218 203 P CA 0.298 63.166 63.100 -0.388 0.000 0.807 203 P CB 0.177 31.510 31.700 -0.612 0.000 1.072 204 F N 0.824 120.886 119.950 0.186 0.000 2.365 204 F HA 0.066 4.593 4.527 -0.001 0.000 0.300 204 F C 2.550 178.428 175.800 0.130 0.000 1.090 204 F CA 1.058 59.172 58.000 0.188 0.000 1.408 204 F CB -1.437 37.627 39.000 0.106 0.000 1.060 204 F HN -0.030 nan 8.300 nan 0.000 0.534 205 G N -0.484 108.454 108.800 0.229 0.000 2.479 205 G HA2 -0.204 3.756 3.960 -0.001 0.000 0.220 205 G HA3 -0.204 3.756 3.960 -0.001 0.000 0.220 205 G C 1.547 176.526 174.900 0.132 0.000 1.115 205 G CA 0.438 45.633 45.100 0.158 0.000 0.757 205 G HN 0.216 nan 8.290 nan 0.000 0.560 206 Q N -0.238 119.660 119.800 0.162 0.000 2.472 206 Q HA 0.187 4.526 4.340 -0.001 0.000 0.208 206 Q C 2.337 178.380 176.000 0.072 0.000 0.958 206 Q CA 0.247 56.154 55.803 0.174 0.000 0.932 206 Q CB 0.027 28.929 28.738 0.274 0.000 1.007 206 Q HN 0.523 nan 8.270 nan 0.000 0.508 207 L N -0.398 120.770 121.223 -0.091 0.000 2.554 207 L HA 0.030 4.370 4.340 -0.001 0.000 0.226 207 L C 2.377 179.103 176.870 -0.239 0.000 1.137 207 L CA 0.137 54.738 54.840 -0.397 0.000 0.863 207 L CB -0.235 41.449 42.059 -0.626 0.000 0.985 207 L HN 0.138 nan 8.230 nan 0.000 0.451 208 R N 1.109 121.617 120.500 0.013 0.000 2.112 208 R HA -0.262 4.077 4.340 -0.001 0.000 0.242 208 R C 2.356 178.690 176.300 0.056 0.000 1.137 208 R CA 1.959 58.123 56.100 0.107 0.000 0.944 208 R CB -0.272 30.090 30.300 0.102 0.000 0.857 208 R HN 0.357 nan 8.270 nan 0.000 0.435 209 A N 0.344 123.175 122.820 0.019 0.000 1.908 209 A HA -0.228 4.091 4.320 -0.001 0.000 0.218 209 A C 2.018 179.597 177.584 -0.008 0.000 1.181 209 A CA 1.600 53.643 52.037 0.010 0.000 0.627 209 A CB -0.864 18.141 19.000 0.009 0.000 0.818 209 A HN 0.584 nan 8.150 nan 0.000 0.445 210 F N -0.369 119.452 119.950 -0.215 0.000 2.051 210 F HA -0.163 4.363 4.527 -0.001 0.000 0.296 210 F C 2.032 177.727 175.800 -0.175 0.000 1.122 210 F CA 1.916 59.748 58.000 -0.281 0.000 1.201 210 F CB -0.502 38.204 39.000 -0.490 0.000 0.978 210 F HN 0.238 nan 8.300 nan 0.000 0.472 211 F N 0.451 120.328 119.950 -0.120 0.000 2.216 211 F HA -0.140 4.386 4.527 -0.001 0.000 0.300 211 F C 1.756 177.469 175.800 -0.146 0.000 1.085 211 F CA 1.122 58.974 58.000 -0.246 0.000 1.326 211 F CB -0.281 38.606 39.000 -0.188 0.000 1.027 211 F HN 0.049 nan 8.300 nan 0.000 0.497 212 E N 0.279 120.535 120.200 0.092 0.000 2.423 212 E HA 0.314 4.663 4.350 -0.001 0.000 0.198 212 E C 0.424 177.023 176.600 -0.002 0.000 1.038 212 E CA 0.513 56.948 56.400 0.059 0.000 1.011 212 E CB 0.021 29.766 29.700 0.074 0.000 1.118 212 E HN 0.378 nan 8.360 nan 0.000 0.451 217 S N 0.041 115.663 115.700 -0.131 0.000 2.484 217 S HA 0.497 4.966 4.470 -0.001 0.000 0.256 217 S C -0.128 174.449 174.600 -0.038 0.000 1.223 217 S CA 0.907 59.137 58.200 0.049 0.000 1.002 217 S CB 0.244 63.678 63.200 0.390 0.000 1.043 217 S HN 0.686 nan 8.310 nan 0.000 0.517 218 D N -1.174 119.213 120.400 -0.023 0.000 4.704 218 D HA -0.102 4.537 4.640 -0.001 0.000 0.225 218 D C 0.366 176.277 176.300 -0.648 0.000 1.436 218 D CA 0.615 54.417 54.000 -0.329 0.000 1.085 218 D CB -0.757 39.950 40.800 -0.156 0.000 0.518 218 D HN 0.480 nan 8.370 nan 0.000 0.246 219 A N 3.572 125.611 122.820 -1.302 0.000 1.972 219 A HA -0.022 4.297 4.320 -0.001 0.000 0.219 219 A C 2.355 179.579 177.584 -0.601 0.000 1.169 219 A CA 3.097 54.301 52.037 -1.388 0.000 0.635 219 A CB -0.644 17.520 19.000 -1.394 0.000 0.810 219 A HN 0.946 nan 8.150 nan 0.000 0.446 220 Q N -0.870 118.690 119.800 -0.400 0.000 2.152 220 Q HA -0.058 4.281 4.340 -0.001 0.000 0.206 220 Q C 2.349 178.254 176.000 -0.158 0.000 0.985 220 Q CA 2.621 58.288 55.803 -0.228 0.000 0.863 220 Q CB -1.392 27.248 28.738 -0.162 0.000 0.904 220 Q HN 1.283 nan 8.270 nan 0.000 0.422 221 A N -0.365 122.381 122.820 -0.124 0.000 2.172 221 A HA 0.233 4.552 4.320 -0.001 0.000 0.216 221 A C 2.124 179.679 177.584 -0.049 0.000 1.154 221 A CA 1.263 53.280 52.037 -0.033 0.000 0.701 221 A CB -0.073 18.962 19.000 0.057 0.000 0.789 221 A HN 0.591 nan 8.150 nan 0.000 0.465 222 L N -1.809 119.331 121.223 -0.139 0.000 2.554 222 L HA 0.137 4.477 4.340 -0.001 0.000 0.225 222 L C 2.716 179.556 176.870 -0.049 0.000 1.104 222 L CA 0.493 55.240 54.840 -0.156 0.000 0.866 222 L CB -0.194 41.683 42.059 -0.304 0.000 1.047 222 L HN 0.361 nan 8.230 nan 0.000 0.468 223 A N 1.445 124.212 122.820 -0.089 0.000 1.877 223 A HA -0.099 4.220 4.320 -0.001 0.000 0.216 223 A C -0.131 177.447 177.584 -0.010 0.000 1.186 223 A CA 1.578 53.576 52.037 -0.065 0.000 0.620 223 A CB -1.629 17.314 19.000 -0.094 0.000 0.822 223 A HN 0.233 nan 8.150 nan 0.000 0.443 224 P HA -0.163 nan 4.420 nan 0.000 0.217 224 P C 1.411 178.738 177.300 0.045 0.000 1.150 224 P CA 1.163 64.271 63.100 0.014 0.000 0.832 224 P CB -0.163 31.545 31.700 0.014 0.000 0.787 225 Y N 0.408 120.682 120.300 -0.044 0.000 2.145 225 Y HA -0.188 4.362 4.550 -0.001 0.000 0.286 225 Y C 2.052 177.978 175.900 0.043 0.000 1.145 225 Y CA 1.524 59.612 58.100 -0.019 0.000 1.148 225 Y CB -1.030 37.407 38.460 -0.039 0.000 0.981 225 Y HN -0.218 nan 8.280 nan 0.000 0.507 226 L N -0.090 121.191 121.223 0.096 0.000 2.083 226 L HA -0.244 4.096 4.340 -0.001 0.000 0.209 226 L C 2.556 179.415 176.870 -0.018 0.000 1.083 226 L CA 1.698 56.556 54.840 0.029 0.000 0.752 226 L CB -0.609 41.470 42.059 0.033 0.000 0.899 226 L HN 0.274 nan 8.230 nan 0.000 0.433 227 Q N 0.317 120.101 119.800 -0.026 0.000 2.020 227 Q HA -0.190 4.149 4.340 -0.001 0.000 0.202 227 Q C 2.372 178.321 176.000 -0.085 0.000 0.982 227 Q CA 2.553 58.333 55.803 -0.038 0.000 0.838 227 Q CB -0.202 28.520 28.738 -0.027 0.000 0.899 227 Q HN 0.532 nan 8.270 nan 0.000 0.423 228 S N -1.166 114.462 115.700 -0.119 0.000 2.406 228 S HA -0.019 4.450 4.470 -0.001 0.000 0.224 228 S C 1.644 176.089 174.600 -0.258 0.000 1.030 228 S CA 0.514 58.623 58.200 -0.152 0.000 0.958 228 S CB -0.102 63.026 63.200 -0.119 0.000 0.811 228 S HN 0.312 nan 8.310 nan 0.000 0.489 229 Q N -0.667 118.892 119.800 -0.403 0.000 2.402 229 Q HA 0.316 4.655 4.340 -0.001 0.000 0.206 229 Q C 0.584 176.066 176.000 -0.864 0.000 0.919 229 Q CA 0.689 56.088 55.803 -0.672 0.000 0.923 229 Q CB -0.094 28.049 28.738 -0.992 0.000 1.048 229 Q HN 0.731 nan 8.270 nan 0.000 0.515 230 Y N -0.384 119.607 120.300 -0.514 0.000 2.891 230 Y HA 0.173 4.722 4.550 -0.001 0.000 0.228 230 Y C 2.456 178.036 175.900 -0.533 0.000 1.000 230 Y CA 0.048 57.766 58.100 -0.637 0.000 1.491 230 Y CB -0.136 37.806 38.460 -0.863 0.000 1.394 230 Y HN -0.102 nan 8.280 nan 0.000 0.477 231 R N 1.106 121.479 120.500 -0.212 0.000 2.097 231 R HA -0.205 4.135 4.340 -0.001 0.000 0.236 231 R C 1.581 177.858 176.300 -0.040 0.000 1.135 231 R CA 2.500 58.591 56.100 -0.015 0.000 0.934 231 R CB -0.285 30.041 30.300 0.043 0.000 0.846 231 R HN 0.431 nan 8.270 nan 0.000 0.431 232 E N -0.780 119.369 120.200 -0.084 0.000 2.274 232 E HA -0.159 4.191 4.350 -0.001 0.000 0.194 232 E C 1.555 178.077 176.600 -0.131 0.000 0.996 232 E CA 0.760 57.106 56.400 -0.090 0.000 0.840 232 E CB -0.076 29.573 29.700 -0.084 0.000 0.772 232 E HN 0.348 nan 8.360 nan 0.000 0.491 233 F N 0.101 119.825 119.950 -0.377 0.000 2.118 233 F HA -0.077 4.450 4.527 -0.001 0.000 0.293 233 F C 1.503 176.995 175.800 -0.514 0.000 1.102 233 F CA 1.107 58.786 58.000 -0.536 0.000 1.247 233 F CB -0.089 38.396 39.000 -0.858 0.000 1.017 233 F HN -0.108 nan 8.300 nan 0.000 0.475 234 F N 1.291 121.051 119.950 -0.317 0.000 2.604 234 F HA -0.072 4.454 4.527 -0.001 0.000 0.298 234 F C 2.533 178.223 175.800 -0.183 0.000 1.131 234 F CA 1.056 58.876 58.000 -0.300 0.000 1.457 234 F CB -1.071 37.804 39.000 -0.208 0.000 1.095 234 F HN 0.241 nan 8.300 nan 0.000 0.574 235 Q N 0.746 120.525 119.800 -0.033 0.000 2.369 235 Q HA -0.036 4.303 4.340 -0.001 0.000 0.206 235 Q C 0.481 176.418 176.000 -0.106 0.000 0.963 235 Q CA 0.547 56.331 55.803 -0.031 0.000 0.894 235 Q CB -0.250 28.480 28.738 -0.014 0.000 0.965 235 Q HN 0.353 nan 8.270 nan 0.000 0.475 236 L N 2.823 123.911 121.223 -0.226 0.000 2.452 236 L HA 0.120 4.459 4.340 -0.001 0.000 0.267 236 L C 0.688 177.432 176.870 -0.211 0.000 1.188 236 L CA -0.450 54.244 54.840 -0.245 0.000 0.821 236 L CB 0.658 42.495 42.059 -0.370 0.000 1.102 236 L HN 0.197 nan 8.230 nan 0.000 0.470 237 S N 1.493 117.103 115.700 -0.151 0.000 2.566 237 S HA 0.063 4.533 4.470 -0.001 0.000 0.280 237 S C -1.799 172.710 174.600 -0.152 0.000 1.343 237 S CA -0.908 57.222 58.200 -0.117 0.000 1.036 237 S CB 0.668 63.818 63.200 -0.083 0.000 0.866 237 S HN 0.445 nan 8.310 nan 0.000 0.526 238 P HA -0.110 nan 4.420 nan 0.000 0.216 238 P C 1.451 178.697 177.300 -0.090 0.000 1.153 238 P CA 1.326 64.368 63.100 -0.096 0.000 0.858 238 P CB 0.053 31.726 31.700 -0.044 0.000 0.789 239 K N -0.456 119.902 120.400 -0.070 0.000 2.032 239 K HA -0.148 4.172 4.320 -0.001 0.000 0.209 239 K C 2.042 178.599 176.600 -0.071 0.000 1.048 239 K CA 1.654 57.908 56.287 -0.055 0.000 0.927 239 K CB -0.647 31.827 32.500 -0.042 0.000 0.712 239 K HN -0.031 nan 8.250 nan 0.000 0.441 240 A N 0.834 123.595 122.820 -0.099 0.000 1.930 240 A HA -0.209 4.110 4.320 -0.001 0.000 0.217 240 A C 1.972 179.467 177.584 -0.148 0.000 1.175 240 A CA 1.432 53.402 52.037 -0.112 0.000 0.627 240 A CB -0.501 18.424 19.000 -0.125 0.000 0.815 240 A HN 0.438 nan 8.150 nan 0.000 0.443 241 Q N -0.364 119.284 119.800 -0.253 0.000 2.112 241 Q HA -0.234 4.105 4.340 -0.001 0.000 0.206 241 Q C 1.941 177.920 176.000 -0.035 0.000 0.987 241 Q CA 2.050 57.655 55.803 -0.330 0.000 0.858 241 Q CB -0.217 28.154 28.738 -0.612 0.000 0.905 241 Q HN 0.631 nan 8.270 nan 0.000 0.420 242 K N 0.002 120.381 120.400 -0.035 0.000 2.288 242 K HA -0.051 4.268 4.320 -0.001 0.000 0.201 242 K C 1.676 178.285 176.600 0.015 0.000 1.048 242 K CA 0.625 56.921 56.287 0.014 0.000 0.956 242 K CB 0.282 32.785 32.500 0.006 0.000 0.746 242 K HN -0.064 nan 8.250 nan 0.000 0.461 243 K N 0.500 120.897 120.400 -0.004 0.000 2.365 243 K HA -0.001 4.319 4.320 -0.001 0.000 0.197 243 K C 0.966 177.570 176.600 0.006 0.000 1.042 243 K CA 0.618 56.904 56.287 -0.002 0.000 0.987 243 K CB -0.210 32.281 32.500 -0.016 0.000 0.779 243 K HN 0.333 nan 8.250 nan 0.000 0.484 244 T N -1.220 113.347 114.554 0.021 0.000 2.828 244 T HA 0.211 4.560 4.350 -0.001 0.000 0.290 244 T C 1.015 175.723 174.700 0.014 0.000 1.019 244 T CA -0.518 61.597 62.100 0.025 0.000 1.031 244 T CB 1.105 70.018 68.868 0.074 0.000 1.001 244 T HN 0.069 nan 8.240 nan 0.000 0.531 245 R N -0.380 120.112 120.500 -0.014 0.000 2.313 245 R HA 0.161 4.501 4.340 -0.001 0.000 0.199 245 R C 1.301 177.563 176.300 -0.063 0.000 0.958 245 R CA -0.231 55.858 56.100 -0.019 0.000 1.047 245 R CB -0.054 30.237 30.300 -0.014 0.000 0.955 245 R HN 0.467 nan 8.270 nan 0.000 0.481 246 R N 1.945 122.354 120.500 -0.152 0.000 2.537 246 R HA 0.003 4.343 4.340 -0.001 0.000 0.280 246 R C -0.335 175.814 176.300 -0.252 0.000 1.058 246 R CA -0.258 55.644 56.100 -0.331 0.000 1.057 246 R CB 0.420 30.262 30.300 -0.762 0.000 0.973 246 R HN -0.031 nan 8.270 nan 0.000 0.438 247 L N 4.091 125.226 121.223 -0.147 0.000 2.453 247 L HA 0.123 4.462 4.340 -0.001 0.000 0.272 247 L C -0.140 176.713 176.870 -0.028 0.000 1.182 247 L CA 0.804 55.658 54.840 0.024 0.000 0.858 247 L CB 1.079 43.229 42.059 0.152 0.000 1.120 247 L HN 0.840 nan 8.230 nan 0.000 0.474 248 T N 1.002 115.577 114.554 0.034 0.000 2.930 248 T HA 0.824 5.173 4.350 -0.001 0.000 0.290 248 T C -0.083 174.751 174.700 0.223 0.000 1.052 248 T CA -0.275 61.803 62.100 -0.038 0.000 1.017 248 T CB 1.751 70.588 68.868 -0.051 0.000 1.137 248 T HN 0.848 nan 8.240 nan 0.000 0.511 249 G N 1.611 110.539 108.800 0.214 0.000 3.703 249 G HA2 0.487 4.447 3.960 -0.001 0.000 0.311 249 G HA3 0.487 4.447 3.960 -0.001 0.000 0.311 249 G C -1.962 173.041 174.900 0.172 0.000 1.430 249 G CA -1.250 44.038 45.100 0.313 0.000 0.785 249 G HN 0.539 nan 8.290 nan 0.000 0.491 250 P HA -0.090 nan 4.420 nan 0.000 0.230 250 P C 0.433 177.629 177.300 -0.172 0.000 1.158 250 P CA 0.723 63.779 63.100 -0.073 0.000 0.769 250 P CB 0.244 31.830 31.700 -0.189 0.000 0.807 251 Y N -0.704 119.633 120.300 0.061 0.000 2.500 251 Y HA 0.370 4.919 4.550 -0.001 0.000 0.270 251 Y C 2.224 178.163 175.900 0.064 0.000 1.134 251 Y CA 0.734 58.886 58.100 0.086 0.000 1.293 251 Y CB 0.059 38.625 38.460 0.176 0.000 1.063 251 Y HN 0.012 nan 8.280 nan 0.000 0.534 252 A N -3.168 119.722 122.820 0.116 0.000 2.533 252 A HA 0.099 4.418 4.320 -0.001 0.000 0.180 252 A C 0.986 178.768 177.584 0.331 0.000 1.566 252 A CA -0.014 52.123 52.037 0.167 0.000 1.153 252 A CB -0.530 18.409 19.000 -0.101 0.000 1.462 252 A HN 0.420 nan 8.150 nan 0.000 0.523 253 W N 0.432 121.811 121.300 0.132 0.000 3.638 253 W HA 0.392 5.052 4.660 -0.001 0.000 0.226 253 W C 1.290 178.001 176.519 0.321 0.000 1.065 253 W CA 1.665 59.155 57.345 0.240 0.000 1.751 253 W CB -0.223 29.361 29.460 0.207 0.000 0.873 253 W HN 0.823 nan 8.180 nan 0.000 0.786 254 G N 2.314 111.227 108.800 0.188 0.000 2.651 254 G HA2 -0.467 3.493 3.960 -0.001 0.000 0.315 254 G HA3 -0.467 3.493 3.960 -0.001 0.000 0.315 254 G C 1.006 175.824 174.900 -0.137 0.000 1.258 254 G CA 0.927 46.049 45.100 0.036 0.000 1.002 254 G HN 0.628 nan 8.290 nan 0.000 0.551 255 W N 1.241 122.221 121.300 -0.533 0.000 2.678 255 W HA 0.238 4.897 4.660 -0.001 0.000 0.256 255 W C 0.194 176.426 176.519 -0.478 0.000 1.280 255 W CA 0.360 57.154 57.345 -0.918 0.000 1.345 255 W CB -0.021 28.643 29.460 -1.326 0.000 1.118 255 W HN 0.371 nan 8.180 nan 0.000 0.629 256 W N 1.540 123.044 121.300 0.340 0.000 2.338 256 W HA 0.505 5.164 4.660 -0.001 0.000 0.307 256 W C 0.556 177.289 176.519 0.357 0.000 1.167 256 W CA -0.721 56.823 57.345 0.332 0.000 1.208 256 W CB 0.560 30.206 29.460 0.308 0.000 1.228 256 W HN -0.197 nan 8.180 nan 0.000 0.499 260 V N 2.504 122.516 119.914 0.164 0.000 2.343 260 V HA -0.174 3.945 4.120 -0.001 0.000 0.247 260 V C 2.487 178.720 176.094 0.232 0.000 1.051 260 V CA 2.505 64.897 62.300 0.153 0.000 1.036 260 V CB -0.759 31.204 31.823 0.234 0.000 0.654 260 V HN 0.308 nan 8.190 nan 0.000 0.451 261 S N 0.341 116.107 115.700 0.111 0.000 2.356 261 S HA -0.155 4.315 4.470 -0.001 0.000 0.223 261 S C 2.248 176.833 174.600 -0.027 0.000 1.032 261 S CA 1.409 59.529 58.200 -0.132 0.000 1.005 261 S CB -0.546 62.462 63.200 -0.319 0.000 0.867 261 S HN 0.650 nan 8.310 nan 0.000 0.449 262 A N 1.608 124.435 122.820 0.012 0.000 1.902 262 A HA -0.026 4.294 4.320 -0.001 0.000 0.217 262 A C 2.112 179.726 177.584 0.050 0.000 1.181 262 A CA 1.198 53.246 52.037 0.018 0.000 0.623 262 A CB -0.817 18.200 19.000 0.028 0.000 0.818 262 A HN 0.456 nan 8.150 nan 0.000 0.443 263 L N -0.638 120.643 121.223 0.096 0.000 2.127 263 L HA -0.153 4.187 4.340 -0.001 0.000 0.211 263 L C 2.777 179.607 176.870 -0.066 0.000 1.089 263 L CA 1.014 55.946 54.840 0.152 0.000 0.757 263 L CB -0.821 41.289 42.059 0.085 0.000 0.899 263 L HN 0.495 nan 8.230 nan 0.000 0.434 264 G N -0.445 108.305 108.800 -0.084 0.000 2.422 264 G HA2 -0.178 3.782 3.960 -0.001 0.000 0.218 264 G HA3 -0.178 3.782 3.960 -0.001 0.000 0.218 264 G C 1.586 176.327 174.900 -0.265 0.000 1.146 264 G CA 0.860 45.750 45.100 -0.349 0.000 0.769 264 G HN 0.203 nan 8.290 nan 0.000 0.547 265 V N 0.799 120.650 119.914 -0.105 0.000 2.358 265 V HA -0.072 4.047 4.120 -0.001 0.000 0.246 265 V C 2.879 178.906 176.094 -0.111 0.000 1.047 265 V CA 1.344 63.594 62.300 -0.084 0.000 1.035 265 V CB -0.352 31.440 31.823 -0.051 0.000 0.658 265 V HN 0.338 nan 8.190 nan 0.000 0.452 266 L N -1.727 119.445 121.223 -0.084 0.000 2.093 266 L HA -0.145 4.194 4.340 -0.001 0.000 0.208 266 L C 2.383 179.105 176.870 -0.246 0.000 1.085 266 L CA 1.700 56.470 54.840 -0.117 0.000 0.755 266 L CB -0.494 41.542 42.059 -0.038 0.000 0.904 266 L HN 0.317 nan 8.230 nan 0.000 0.435 267 Y N -0.322 119.760 120.300 -0.363 0.000 2.476 267 Y HA 0.160 4.710 4.550 -0.001 0.000 0.283 267 Y C 1.954 177.562 175.900 -0.488 0.000 1.109 267 Y CA 0.594 58.402 58.100 -0.487 0.000 1.246 267 Y CB -0.014 37.934 38.460 -0.853 0.000 1.068 267 Y HN 0.233 nan 8.280 nan 0.000 0.552 268 G N 0.014 108.612 108.800 -0.337 0.000 2.153 268 G HA2 -0.269 3.690 3.960 -0.001 0.000 0.252 268 G HA3 -0.269 3.690 3.960 -0.001 0.000 0.252 268 G C 0.276 175.198 174.900 0.036 0.000 0.994 268 G CA 0.291 45.316 45.100 -0.125 0.000 0.698 268 G HN 0.497 nan 8.290 nan 0.000 0.521 269 W N -0.530 120.875 121.300 0.176 0.000 2.089 269 W HA 0.617 5.276 4.660 -0.001 0.000 0.362 269 W C 0.187 176.763 176.519 0.095 0.000 1.362 269 W CA -0.942 56.480 57.345 0.128 0.000 1.460 269 W CB 0.448 29.985 29.460 0.129 0.000 1.204 269 W HN 0.067 nan 8.180 nan 0.000 0.657 270 D N 2.053 122.711 120.400 0.430 0.000 2.363 270 D HA -0.078 4.561 4.640 -0.001 0.000 0.263 270 D C 0.440 176.873 176.300 0.222 0.000 1.258 270 D CA 0.272 54.424 54.000 0.253 0.000 0.907 270 D CB 0.544 41.422 40.800 0.130 0.000 1.107 270 D HN 0.366 nan 8.370 nan 0.000 0.495 271 D N 1.960 122.517 120.400 0.262 0.000 2.342 271 D HA 0.066 4.705 4.640 -0.001 0.000 0.221 271 D C 1.696 177.968 176.300 -0.047 0.000 1.101 271 D CA -0.267 53.826 54.000 0.155 0.000 0.837 271 D CB -0.157 40.884 40.800 0.401 0.000 0.938 271 D HN 0.456 nan 8.370 nan 0.000 0.508 272 G N 0.783 109.577 108.800 -0.010 0.000 2.505 272 G HA2 -0.323 3.636 3.960 -0.001 0.000 0.220 272 G HA3 -0.323 3.636 3.960 -0.001 0.000 0.220 272 G C 1.505 176.347 174.900 -0.097 0.000 1.145 272 G CA 1.164 46.244 45.100 -0.034 0.000 0.761 272 G HN 0.345 nan 8.290 nan 0.000 0.571 273 V N 0.472 120.305 119.914 -0.135 0.000 2.594 273 V HA -0.007 4.113 4.120 -0.001 0.000 0.253 273 V C 2.572 178.543 176.094 -0.205 0.000 1.069 273 V CA 1.692 63.901 62.300 -0.153 0.000 1.082 273 V CB -0.138 31.586 31.823 -0.165 0.000 0.680 273 V HN 0.430 nan 8.190 nan 0.000 0.469 274 L N -1.015 120.011 121.223 -0.330 0.000 2.416 274 L HA 0.130 4.470 4.340 -0.001 0.000 0.216 274 L C 2.600 179.147 176.870 -0.538 0.000 1.098 274 L CA 0.579 55.112 54.840 -0.511 0.000 0.840 274 L CB -0.489 41.060 42.059 -0.849 0.000 0.981 274 L HN 0.134 nan 8.230 nan 0.000 0.462 275 R N 0.490 120.769 120.500 -0.368 0.000 2.235 275 R HA -0.019 4.321 4.340 -0.001 0.000 0.213 275 R C 2.290 178.602 176.300 0.021 0.000 1.059 275 R CA 0.885 56.937 56.100 -0.081 0.000 0.997 275 R CB -0.160 30.164 30.300 0.041 0.000 0.884 275 R HN 0.305 nan 8.270 nan 0.000 0.462 276 A N 0.410 123.216 122.820 -0.024 0.000 2.067 276 A HA -0.048 4.271 4.320 -0.001 0.000 0.219 276 A C 1.160 178.773 177.584 0.049 0.000 1.158 276 A CA 0.514 52.560 52.037 0.015 0.000 0.661 276 A CB -0.062 18.934 19.000 -0.006 0.000 0.801 276 A HN 0.195 nan 8.150 nan 0.000 0.452 277 S N 0.703 116.436 115.700 0.055 0.000 2.510 277 S HA 0.272 4.742 4.470 -0.001 0.000 0.279 277 S C -1.157 173.545 174.600 0.169 0.000 1.284 277 S CA -1.100 57.171 58.200 0.118 0.000 1.059 277 S CB 0.725 64.002 63.200 0.129 0.000 0.901 277 S HN 0.300 nan 8.310 nan 0.000 0.491 278 P HA -0.056 nan 4.420 nan 0.000 0.239 278 P C 0.360 177.693 177.300 0.056 0.000 1.184 278 P CA 0.951 64.108 63.100 0.095 0.000 0.760 278 P CB -0.082 31.648 31.700 0.049 0.000 0.884 279 H N -2.927 116.217 119.070 0.123 0.000 2.586 279 H HA 0.117 4.672 4.556 -0.001 0.000 0.273 279 H C 0.067 175.586 175.328 0.317 0.000 0.997 279 H CA -0.289 55.743 56.048 -0.026 0.000 1.177 279 H CB 0.094 29.589 29.762 -0.444 0.000 1.471 279 H HN 0.168 nan 8.280 nan 0.000 0.538 280 Y N 1.332 121.801 120.300 0.282 0.000 2.308 280 Y HA 0.236 4.786 4.550 -0.001 0.000 0.329 280 Y C 0.053 176.095 175.900 0.237 0.000 1.111 280 Y CA -0.673 57.558 58.100 0.219 0.000 1.179 280 Y CB 0.732 39.273 38.460 0.135 0.000 1.201 280 Y HN -0.048 nan 8.280 nan 0.000 0.483 281 L N 6.969 127.997 121.223 -0.325 0.000 2.719 281 L HA 0.246 4.585 4.340 -0.001 0.000 0.236 281 L C 1.522 178.177 176.870 -0.357 0.000 1.285 281 L CA 0.077 54.732 54.840 -0.308 0.000 1.222 281 L CB -0.146 41.715 42.059 -0.331 0.000 1.493 281 L HN 1.076 nan 8.230 nan 0.000 0.415 282 G N 0.491 109.213 108.800 -0.131 0.000 2.442 282 G HA2 -0.290 3.670 3.960 -0.001 0.000 0.219 282 G HA3 -0.290 3.670 3.960 -0.001 0.000 0.219 282 G C 1.289 176.209 174.900 0.033 0.000 1.141 282 G CA 0.965 46.117 45.100 0.086 0.000 0.763 282 G HN 0.704 nan 8.290 nan 0.000 0.554 283 D N 0.646 121.041 120.400 -0.009 0.000 2.219 283 D HA -0.091 4.549 4.640 -0.001 0.000 0.205 283 D C 2.369 178.667 176.300 -0.003 0.000 0.970 283 D CA 0.559 54.554 54.000 -0.007 0.000 0.851 283 D CB -0.371 40.405 40.800 -0.040 0.000 0.943 283 D HN 0.417 nan 8.370 nan 0.000 0.488 284 L N 0.467 121.653 121.223 -0.063 0.000 2.162 284 L HA -0.059 4.280 4.340 -0.001 0.000 0.205 284 L C 2.865 179.750 176.870 0.026 0.000 1.086 284 L CA 0.228 55.054 54.840 -0.022 0.000 0.778 284 L CB -0.226 41.759 42.059 -0.124 0.000 0.928 284 L HN -0.095 nan 8.230 nan 0.000 0.446 285 V N 0.319 120.208 119.914 -0.042 0.000 2.282 285 V HA -0.345 3.774 4.120 -0.001 0.000 0.249 285 V C 2.141 178.261 176.094 0.043 0.000 1.057 285 V CA 2.150 64.449 62.300 -0.002 0.000 1.032 285 V CB -0.562 31.276 31.823 0.025 0.000 0.645 285 V HN 0.453 nan 8.190 nan 0.000 0.447 286 D N -1.306 119.134 120.400 0.066 0.000 2.117 286 D HA -0.189 4.450 4.640 -0.001 0.000 0.197 286 D C 1.925 178.266 176.300 0.068 0.000 0.987 286 D CA 1.614 55.655 54.000 0.068 0.000 0.829 286 D CB -0.381 40.464 40.800 0.075 0.000 0.961 286 D HN 0.616 nan 8.370 nan 0.000 0.460 287 Y N 1.683 121.966 120.300 -0.029 0.000 2.145 287 Y HA -0.186 4.363 4.550 -0.001 0.000 0.286 287 Y C 2.268 178.149 175.900 -0.031 0.000 1.145 287 Y CA 1.903 59.985 58.100 -0.031 0.000 1.148 287 Y CB -0.417 38.015 38.460 -0.046 0.000 0.981 287 Y HN -0.052 nan 8.280 nan 0.000 0.507 288 A N 0.656 123.435 122.820 -0.068 0.000 1.902 288 A HA -0.166 4.153 4.320 -0.001 0.000 0.217 288 A C 2.310 179.793 177.584 -0.167 0.000 1.181 288 A CA 1.760 53.698 52.037 -0.165 0.000 0.623 288 A CB -0.633 18.345 19.000 -0.036 0.000 0.818 288 A HN 0.553 nan 8.150 nan 0.000 0.443 289 R N -0.584 119.859 120.500 -0.094 0.000 2.073 289 R HA -0.074 4.266 4.340 -0.001 0.000 0.234 289 R C 2.500 178.744 176.300 -0.093 0.000 1.134 289 R CA 1.274 57.331 56.100 -0.072 0.000 0.952 289 R CB -0.462 29.822 30.300 -0.026 0.000 0.850 289 R HN 0.506 nan 8.270 nan 0.000 0.433 290 A N 0.862 123.617 122.820 -0.109 0.000 1.933 290 A HA -0.159 4.160 4.320 -0.001 0.000 0.218 290 A C 2.124 179.613 177.584 -0.157 0.000 1.175 290 A CA 1.194 53.167 52.037 -0.106 0.000 0.628 290 A CB -0.377 18.575 19.000 -0.081 0.000 0.814 290 A HN 0.192 nan 8.150 nan 0.000 0.444 291 R N -0.870 119.461 120.500 -0.280 0.000 2.075 291 R HA -0.059 4.280 4.340 -0.001 0.000 0.226 291 R C 2.280 178.475 176.300 -0.175 0.000 1.114 291 R CA 1.092 57.017 56.100 -0.291 0.000 0.972 291 R CB -0.517 29.463 30.300 -0.533 0.000 0.869 291 R HN 0.489 nan 8.270 nan 0.000 0.437 292 G N 0.519 109.226 108.800 -0.156 0.000 2.448 292 G HA2 -0.172 3.787 3.960 -0.001 0.000 0.219 292 G HA3 -0.172 3.787 3.960 -0.001 0.000 0.219 292 G C -0.143 174.714 174.900 -0.072 0.000 1.127 292 G CA 0.828 45.869 45.100 -0.098 0.000 0.766 292 G HN 0.450 nan 8.290 nan 0.000 0.552 293 D N 0.000 120.356 120.400 -0.074 0.000 6.856 293 D HA 0.000 4.639 4.640 -0.001 0.000 0.175 293 D CA 0.000 53.969 54.000 -0.051 0.000 0.868 293 D CB 0.000 40.775 40.800 -0.042 0.000 0.688 293 D HN 0.000 nan 8.370 nan 0.000 0.683