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 1r15_1_F DATA FIRST_RESID 1 DATA SEQUENCE IVPTRELENV FLGRcKDYEI TRYLDILPRV RSDcSALWKD FFKAFSFKNP DATA SEQUENCE cDLDLGSYKD FFTSAQQQLP KNKVMFWSGV YDEAHDYANT GRKYITLEDT DATA SEQUENCE LPGYMLNSLV WcGQRANPGF NEKVcPDFKT cPVQARESFW GMASSSYAHS DATA SEQUENCE AEGEVTYMVD GSNPKVPAYR PDSFFGKYEL PNLTNKVTRV KVIVLHRLGE DATA SEQUENCE KIIEKcGAGS LLDLEKLVKA KHFAFDcVEN PRAVLFLLcS DNPNAREcRL DATA SEQUENCE A VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 I HA 0.000 nan 4.170 nan 0.000 0.288 1 I C 0.000 176.134 176.117 0.029 0.000 1.063 1 I CA 0.000 61.314 61.300 0.023 0.000 1.566 1 I CB 0.000 38.015 38.000 0.025 0.000 1.214 2 V N 9.479 129.412 119.914 0.033 0.000 2.407 2 V HA 0.652 4.772 4.120 -0.000 0.000 0.278 2 V C -2.005 174.129 176.094 0.068 0.000 1.037 2 V CA -1.495 60.833 62.300 0.046 0.000 0.900 2 V CB 1.533 33.380 31.823 0.040 0.000 0.983 2 V HN 0.603 nan 8.190 nan 0.000 0.459 3 P HA 0.136 nan 4.420 nan 0.000 0.271 3 P C -0.141 177.256 177.300 0.161 0.000 1.218 3 P CA -0.004 63.185 63.100 0.148 0.000 0.780 3 P CB 0.398 32.209 31.700 0.186 0.000 0.901 4 T N 3.488 118.165 114.554 0.205 0.000 2.928 4 T HA 0.089 4.438 4.350 -0.000 0.000 0.305 4 T C 0.868 175.679 174.700 0.185 0.000 1.035 4 T CA -0.063 62.147 62.100 0.183 0.000 1.145 4 T CB 0.007 69.004 68.868 0.214 0.000 0.963 4 T HN 0.287 nan 8.240 nan 0.000 0.545 5 R N 2.226 122.806 120.500 0.133 0.000 2.641 5 R HA 0.165 4.505 4.340 -0.000 0.000 0.269 5 R C 0.501 176.874 176.300 0.121 0.000 1.074 5 R CA -0.511 55.663 56.100 0.125 0.000 1.133 5 R CB 0.216 30.565 30.300 0.082 0.000 1.029 5 R HN 0.716 nan 8.270 nan 0.000 0.488 6 E N 0.949 121.224 120.200 0.125 0.000 2.238 6 E HA -0.254 4.096 4.350 -0.000 0.000 0.219 6 E C 0.729 177.358 176.600 0.049 0.000 1.275 6 E CA 0.076 56.524 56.400 0.079 0.000 0.714 6 E CB -0.805 28.913 29.700 0.030 0.000 1.154 6 E HN 0.454 nan 8.360 nan 0.000 0.363 7 L N 0.854 122.154 121.223 0.129 0.000 2.010 7 L HA -0.292 4.048 4.340 -0.000 0.000 0.219 7 L C 2.255 179.062 176.870 -0.105 0.000 1.077 7 L CA 2.439 57.349 54.840 0.118 0.000 0.773 7 L CB -0.302 41.919 42.059 0.270 0.000 0.892 7 L HN 0.293 nan 8.230 nan 0.000 0.436 8 E N -0.226 119.738 120.200 -0.393 0.000 2.055 8 E HA -0.283 4.067 4.350 -0.000 0.000 0.209 8 E C 1.991 178.238 176.600 -0.588 0.000 1.036 8 E CA 1.904 57.671 56.400 -1.055 0.000 0.849 8 E CB -0.377 28.805 29.700 -0.862 0.000 0.767 8 E HN 0.638 nan 8.360 nan 0.000 0.461 9 N N 0.287 118.804 118.700 -0.306 0.000 2.069 9 N HA -0.141 4.599 4.740 -0.000 0.000 0.191 9 N C 2.097 177.555 175.510 -0.087 0.000 1.031 9 N CA 1.012 53.960 53.050 -0.170 0.000 0.852 9 N CB -0.641 37.786 38.487 -0.099 0.000 1.018 9 N HN 0.017 nan 8.380 nan 0.000 0.423 10 V N 1.393 121.278 119.914 -0.048 0.000 2.287 10 V HA -0.230 3.890 4.120 -0.000 0.000 0.248 10 V C 2.071 178.170 176.094 0.008 0.000 1.053 10 V CA 1.462 63.759 62.300 -0.005 0.000 1.027 10 V CB -0.705 31.131 31.823 0.021 0.000 0.646 10 V HN 0.146 nan 8.190 nan 0.000 0.447 11 F N 0.454 120.301 119.950 -0.172 0.000 2.046 11 F HA -0.210 4.317 4.527 -0.000 0.000 0.297 11 F C 2.102 177.834 175.800 -0.113 0.000 1.123 11 F CA 1.862 59.763 58.000 -0.166 0.000 1.199 11 F CB -0.419 38.471 39.000 -0.183 0.000 0.972 11 F HN 0.013 nan 8.300 nan 0.000 0.474 12 L N -0.181 121.170 121.223 0.213 0.000 2.083 12 L HA -0.146 4.194 4.340 -0.000 0.000 0.209 12 L C 2.772 179.665 176.870 0.038 0.000 1.083 12 L CA 1.276 56.194 54.840 0.130 0.000 0.752 12 L CB -1.577 40.466 42.059 -0.026 0.000 0.899 12 L HN 0.384 nan 8.230 nan 0.000 0.433 13 G N -0.335 108.471 108.800 0.010 0.000 2.433 13 G HA2 -0.265 3.695 3.960 -0.000 0.000 0.216 13 G HA3 -0.265 3.695 3.960 -0.000 0.000 0.216 13 G C 1.719 176.652 174.900 0.054 0.000 1.186 13 G CA 0.552 45.665 45.100 0.022 0.000 0.779 13 G HN 0.204 nan 8.290 nan 0.000 0.543 14 R N -0.769 119.761 120.500 0.050 0.000 2.105 14 R HA -0.080 4.260 4.340 -0.000 0.000 0.239 14 R C 2.647 179.040 176.300 0.155 0.000 1.135 14 R CA 1.375 57.570 56.100 0.158 0.000 0.967 14 R CB -0.858 29.488 30.300 0.076 0.000 0.861 14 R HN 0.451 nan 8.270 nan 0.000 0.442 15 c N 0.544 119.130 118.600 -0.023 0.000 2.436 15 c HA -0.120 4.449 4.570 -0.000 0.000 0.277 15 c C 2.511 176.641 174.090 0.067 0.000 1.241 15 c CA 1.143 57.447 56.329 -0.041 0.000 1.721 15 c CB -0.637 41.815 42.510 -0.098 0.000 2.043 15 c HN 0.409 nan 8.230 nan 0.000 0.472 16 K N 0.818 121.257 120.400 0.064 0.000 2.063 16 K HA -0.189 4.130 4.320 -0.000 0.000 0.208 16 K C 1.785 178.425 176.600 0.066 0.000 1.048 16 K CA 2.404 58.729 56.287 0.063 0.000 0.928 16 K CB -0.623 31.905 32.500 0.046 0.000 0.713 16 K HN 0.631 nan 8.250 nan 0.000 0.442 17 D N -0.899 119.548 120.400 0.078 0.000 2.123 17 D HA -0.229 4.411 4.640 -0.000 0.000 0.196 17 D C 1.792 178.094 176.300 0.004 0.000 0.992 17 D CA 1.254 55.288 54.000 0.057 0.000 0.833 17 D CB -0.252 40.620 40.800 0.118 0.000 0.954 17 D HN 0.355 nan 8.370 nan 0.000 0.455 18 Y N 1.329 121.558 120.300 -0.118 0.000 2.109 18 Y HA -0.118 4.432 4.550 -0.000 0.000 0.285 18 Y C 2.374 178.212 175.900 -0.104 0.000 1.131 18 Y CA 2.362 60.329 58.100 -0.223 0.000 1.121 18 Y CB -0.606 37.691 38.460 -0.271 0.000 0.987 18 Y HN 0.046 nan 8.280 nan 0.000 0.495 19 E N -0.079 120.253 120.200 0.221 0.000 2.068 19 E HA -0.270 4.080 4.350 -0.000 0.000 0.207 19 E C 1.924 178.551 176.600 0.045 0.000 1.032 19 E CA 2.380 58.867 56.400 0.145 0.000 0.839 19 E CB -0.315 29.445 29.700 0.100 0.000 0.758 19 E HN 0.465 nan 8.360 nan 0.000 0.457 20 I N 0.246 120.824 120.570 0.013 0.000 2.500 20 I HA -0.101 4.068 4.170 -0.000 0.000 0.252 20 I C 2.375 178.458 176.117 -0.058 0.000 1.142 20 I CA 1.754 63.045 61.300 -0.016 0.000 1.451 20 I CB -0.860 37.135 38.000 -0.008 0.000 1.093 20 I HN 0.369 nan 8.210 nan 0.000 0.430 21 T N -3.713 110.778 114.554 -0.106 0.000 3.130 21 T HA 0.228 4.577 4.350 -0.000 0.000 0.288 21 T C 1.598 176.136 174.700 -0.270 0.000 0.936 21 T CA -0.395 61.614 62.100 -0.151 0.000 0.897 21 T CB 0.530 69.330 68.868 -0.113 0.000 1.178 21 T HN -0.077 nan 8.240 nan 0.000 0.543 22 R N 0.937 121.179 120.500 -0.430 0.000 2.048 22 R HA 0.257 4.597 4.340 -0.000 0.000 0.224 22 R C 0.141 175.991 176.300 -0.749 0.000 1.163 22 R CA 1.093 56.783 56.100 -0.684 0.000 0.956 22 R CB -0.645 29.021 30.300 -1.056 0.000 0.849 22 R HN 0.492 nan 8.270 nan 0.000 0.435 23 Y N 0.944 120.913 120.300 -0.551 0.000 2.617 23 Y HA 0.297 4.847 4.550 -0.000 0.000 0.328 23 Y C 1.440 177.234 175.900 -0.177 0.000 0.946 23 Y CA -0.367 57.562 58.100 -0.284 0.000 1.241 23 Y CB -0.230 38.104 38.460 -0.210 0.000 1.226 23 Y HN -0.098 nan 8.280 nan 0.000 0.582 24 L N -0.331 120.837 121.223 -0.091 0.000 2.085 24 L HA -0.324 4.016 4.340 -0.000 0.000 0.218 24 L C 1.385 178.250 176.870 -0.008 0.000 1.080 24 L CA 1.728 56.540 54.840 -0.048 0.000 0.776 24 L CB -0.044 41.972 42.059 -0.072 0.000 0.891 24 L HN 0.372 nan 8.230 nan 0.000 0.437 25 D N -0.974 119.420 120.400 -0.010 0.000 2.346 25 D HA 0.037 4.677 4.640 -0.000 0.000 0.206 25 D C 2.033 178.351 176.300 0.029 0.000 1.001 25 D CA 0.662 54.664 54.000 0.003 0.000 0.871 25 D CB 0.428 41.219 40.800 -0.015 0.000 0.943 25 D HN 0.287 nan 8.370 nan 0.000 0.518 26 I N 0.031 120.644 120.570 0.072 0.000 2.628 26 I HA 0.035 4.205 4.170 -0.000 0.000 0.255 26 I C 0.852 177.017 176.117 0.079 0.000 1.119 26 I CA 0.599 61.952 61.300 0.089 0.000 1.448 26 I CB 0.220 38.319 38.000 0.164 0.000 1.133 26 I HN -0.194 nan 8.210 nan 0.000 0.438 27 L N 0.446 121.732 121.223 0.105 0.000 2.354 27 L HA 0.486 4.826 4.340 -0.000 0.000 0.269 27 L C -2.454 174.474 176.870 0.096 0.000 1.005 27 L CA -1.962 52.933 54.840 0.091 0.000 0.819 27 L CB 1.692 43.812 42.059 0.100 0.000 1.311 27 L HN -0.196 nan 8.230 nan 0.000 0.423 28 P HA 0.210 nan 4.420 nan 0.000 0.272 28 P C -0.976 176.382 177.300 0.097 0.000 1.230 28 P CA -0.599 62.544 63.100 0.071 0.000 0.788 28 P CB 0.483 32.215 31.700 0.053 0.000 0.949 29 R N 0.629 121.178 120.500 0.082 0.000 2.560 29 R HA 0.414 4.754 4.340 -0.000 0.000 0.270 29 R C -0.147 176.194 176.300 0.068 0.000 1.074 29 R CA -0.898 55.260 56.100 0.096 0.000 1.140 29 R CB 0.285 30.629 30.300 0.073 0.000 1.073 29 R HN 0.277 nan 8.270 nan 0.000 0.527 30 V N 1.900 121.849 119.914 0.059 0.000 2.863 30 V HA 0.152 4.271 4.120 -0.000 0.000 0.307 30 V C 1.821 177.934 176.094 0.031 0.000 1.061 30 V CA -0.157 62.159 62.300 0.027 0.000 1.024 30 V CB 1.562 33.380 31.823 -0.009 0.000 1.049 30 V HN 0.744 nan 8.190 nan 0.000 0.471 31 R N 1.941 122.456 120.500 0.025 0.000 2.073 31 R HA 0.012 4.351 4.340 -0.000 0.000 0.229 31 R C 0.931 177.251 176.300 0.034 0.000 1.120 31 R CA 1.085 57.202 56.100 0.029 0.000 0.967 31 R CB -0.074 30.241 30.300 0.025 0.000 0.862 31 R HN 0.791 nan 8.270 nan 0.000 0.436 32 S N 1.572 117.292 115.700 0.034 0.000 2.585 32 S HA 0.015 4.485 4.470 -0.000 0.000 0.273 32 S C -0.335 174.305 174.600 0.066 0.000 1.339 32 S CA -0.494 57.736 58.200 0.050 0.000 1.028 32 S CB 0.898 64.130 63.200 0.054 0.000 0.906 32 S HN 0.392 nan 8.310 nan 0.000 0.528 33 D N -0.047 120.401 120.400 0.079 0.000 2.387 33 D HA 0.134 4.774 4.640 -0.000 0.000 0.251 33 D C 0.759 177.140 176.300 0.135 0.000 1.141 33 D CA -0.699 53.355 54.000 0.090 0.000 0.987 33 D CB 0.849 41.694 40.800 0.076 0.000 1.116 33 D HN 0.427 nan 8.370 nan 0.000 0.491 34 c N 0.231 118.919 118.600 0.147 0.000 2.413 34 c HA -0.144 4.426 4.570 -0.000 0.000 0.276 34 c C 3.044 177.304 174.090 0.282 0.000 1.248 34 c CA 1.111 57.578 56.329 0.230 0.000 1.742 34 c CB -1.262 41.358 42.510 0.184 0.000 2.017 34 c HN 0.677 nan 8.230 nan 0.000 0.481 35 S N 0.968 116.780 115.700 0.187 0.000 2.383 35 S HA -0.145 4.325 4.470 -0.000 0.000 0.229 35 S C 2.164 176.893 174.600 0.216 0.000 1.030 35 S CA 1.436 59.747 58.200 0.185 0.000 1.002 35 S CB -0.482 62.785 63.200 0.111 0.000 0.829 35 S HN 0.742 nan 8.310 nan 0.000 0.467 36 A N 1.423 124.348 122.820 0.176 0.000 1.898 36 A HA 0.033 4.353 4.320 -0.000 0.000 0.216 36 A C 2.122 179.829 177.584 0.206 0.000 1.181 36 A CA 1.080 53.209 52.037 0.153 0.000 0.620 36 A CB -0.712 18.357 19.000 0.116 0.000 0.819 36 A HN 0.445 nan 8.150 nan 0.000 0.442 37 L N -1.578 119.819 121.223 0.290 0.000 2.083 37 L HA -0.197 4.142 4.340 -0.000 0.000 0.209 37 L C 2.591 179.736 176.870 0.458 0.000 1.083 37 L CA 1.320 56.429 54.840 0.449 0.000 0.752 37 L CB -0.444 41.937 42.059 0.537 0.000 0.899 37 L HN 0.802 nan 8.230 nan 0.000 0.433 38 W N 1.680 123.024 121.300 0.074 0.000 2.379 38 W HA -0.230 4.430 4.660 -0.000 0.000 0.307 38 W C 2.262 178.700 176.519 -0.135 0.000 1.200 38 W CA 1.402 58.526 57.345 -0.368 0.000 1.297 38 W CB -0.026 29.207 29.460 -0.379 0.000 1.140 38 W HN 0.072 nan 8.180 nan 0.000 0.507 39 K N 0.202 120.543 120.400 -0.098 0.000 2.044 39 K HA -0.226 4.094 4.320 -0.000 0.000 0.210 39 K C 1.586 178.088 176.600 -0.163 0.000 1.049 39 K CA 2.116 58.304 56.287 -0.164 0.000 0.927 39 K CB -0.488 32.014 32.500 0.002 0.000 0.713 39 K HN 0.025 nan 8.250 nan 0.000 0.443 40 D N 0.031 120.434 120.400 0.005 0.000 2.144 40 D HA -0.163 4.477 4.640 -0.000 0.000 0.199 40 D C 1.696 178.021 176.300 0.042 0.000 0.984 40 D CA 0.977 55.030 54.000 0.087 0.000 0.834 40 D CB -0.102 40.855 40.800 0.260 0.000 0.955 40 D HN 0.110 nan 8.370 nan 0.000 0.465 41 F N 0.291 120.091 119.950 -0.249 0.000 2.206 41 F HA -0.096 4.430 4.527 -0.000 0.000 0.298 41 F C 1.978 177.448 175.800 -0.549 0.000 1.090 41 F CA 0.675 58.352 58.000 -0.538 0.000 1.323 41 F CB -0.283 38.124 39.000 -0.988 0.000 1.028 41 F HN -0.197 nan 8.300 nan 0.000 0.492 42 F N 2.396 121.633 119.950 -1.188 0.000 2.098 42 F HA -0.089 4.437 4.527 -0.000 0.000 0.294 42 F C 2.607 177.690 175.800 -1.195 0.000 1.107 42 F CA 2.120 59.203 58.000 -1.528 0.000 1.234 42 F CB -0.852 37.233 39.000 -1.526 0.000 1.002 42 F HN 0.049 nan 8.300 nan 0.000 0.472 43 K N 0.503 120.499 120.400 -0.675 0.000 2.160 43 K HA -0.176 4.144 4.320 -0.000 0.000 0.206 43 K C 2.053 178.299 176.600 -0.591 0.000 1.047 43 K CA 1.492 57.457 56.287 -0.538 0.000 0.930 43 K CB -0.952 31.389 32.500 -0.265 0.000 0.720 43 K HN 0.230 nan 8.250 nan 0.000 0.450 44 A N 1.386 123.834 122.820 -0.621 0.000 1.948 44 A HA -0.129 4.190 4.320 -0.000 0.000 0.220 44 A C 1.807 179.043 177.584 -0.579 0.000 1.177 44 A CA 1.666 53.326 52.037 -0.628 0.000 0.636 44 A CB -0.636 17.808 19.000 -0.926 0.000 0.815 44 A HN 0.717 nan 8.150 nan 0.000 0.449 45 F N -1.484 118.055 119.950 -0.684 0.000 2.831 45 F HA 0.336 4.863 4.527 -0.000 0.000 0.334 45 F C 0.694 176.197 175.800 -0.495 0.000 1.071 45 F CA -0.189 57.523 58.000 -0.480 0.000 1.172 45 F CB -0.532 38.292 39.000 -0.294 0.000 1.054 45 F HN 0.058 nan 8.300 nan 0.000 0.572 46 S N 0.534 115.362 115.700 -1.454 0.000 2.564 46 S HA 0.292 4.762 4.470 -0.000 0.000 0.278 46 S C 0.111 174.320 174.600 -0.652 0.000 1.333 46 S CA -0.111 57.253 58.200 -1.393 0.000 1.048 46 S CB -0.035 61.747 63.200 -2.362 0.000 0.900 46 S HN 0.387 nan 8.310 nan 0.000 0.505 47 F N -1.114 118.663 119.950 -0.287 0.000 2.973 47 F HA -0.197 4.330 4.527 -0.000 0.000 0.299 47 F C 0.568 176.299 175.800 -0.116 0.000 0.737 47 F CA 1.223 59.134 58.000 -0.148 0.000 1.151 47 F CB -2.204 36.708 39.000 -0.147 0.000 1.440 47 F HN 0.642 nan 8.300 nan 0.000 0.367 48 K N -0.187 120.196 120.400 -0.029 0.000 2.258 48 K HA 0.468 4.788 4.320 -0.000 0.000 0.236 48 K C 0.300 176.903 176.600 0.005 0.000 1.008 48 K CA -1.215 55.064 56.287 -0.013 0.000 0.869 48 K CB 0.847 33.316 32.500 -0.051 0.000 1.171 48 K HN -0.152 nan 8.250 nan 0.000 0.447 49 N N 2.255 120.961 118.700 0.010 0.000 2.525 49 N HA 0.067 4.807 4.740 -0.000 0.000 0.271 49 N C -1.697 173.825 175.510 0.020 0.000 1.194 49 N CA -1.485 51.575 53.050 0.017 0.000 0.964 49 N CB 0.682 39.176 38.487 0.011 0.000 1.126 49 N HN 0.366 nan 8.380 nan 0.000 0.452 50 P HA -0.149 nan 4.420 nan 0.000 0.218 50 P C 0.504 177.806 177.300 0.003 0.000 1.152 50 P CA 1.440 64.553 63.100 0.021 0.000 0.857 50 P CB 0.181 31.889 31.700 0.013 0.000 0.787 51 c N -0.325 118.274 118.600 -0.002 0.000 2.625 51 c HA 0.196 4.766 4.570 -0.000 0.000 0.285 51 c C 1.173 175.259 174.090 -0.005 0.000 1.279 51 c CA -0.386 55.937 56.329 -0.010 0.000 1.698 51 c CB -1.929 40.573 42.510 -0.014 0.000 1.821 51 c HN 0.231 nan 8.230 nan 0.000 0.600 52 D N 1.914 122.313 120.400 -0.000 0.000 2.943 52 D HA 0.385 5.024 4.640 -0.000 0.000 0.249 52 D C -0.308 175.986 176.300 -0.009 0.000 1.231 52 D CA 0.525 54.522 54.000 -0.006 0.000 0.979 52 D CB -0.190 40.605 40.800 -0.009 0.000 1.053 52 D HN 0.429 nan 8.370 nan 0.000 0.504 53 L N 0.685 121.910 121.223 0.003 0.000 2.479 53 L HA 0.512 4.851 4.340 -0.000 0.000 0.255 53 L C -0.466 176.421 176.870 0.028 0.000 1.026 53 L CA -1.007 53.840 54.840 0.012 0.000 0.842 53 L CB 2.428 44.521 42.059 0.056 0.000 1.444 53 L HN -0.009 nan 8.230 nan 0.000 0.409 54 D N 0.021 120.445 120.400 0.039 0.000 2.626 54 D HA 0.197 4.837 4.640 -0.000 0.000 0.278 54 D C 0.461 176.806 176.300 0.075 0.000 1.211 54 D CA -0.643 53.384 54.000 0.045 0.000 0.903 54 D CB 1.430 42.242 40.800 0.021 0.000 1.408 54 D HN 0.220 nan 8.370 nan 0.000 0.454 55 L N 0.368 121.625 121.223 0.057 0.000 2.270 55 L HA -0.096 4.243 4.340 -0.000 0.000 0.217 55 L C 2.232 179.148 176.870 0.076 0.000 1.107 55 L CA 2.405 57.274 54.840 0.049 0.000 0.772 55 L CB -1.603 40.469 42.059 0.022 0.000 0.902 55 L HN 0.806 nan 8.230 nan 0.000 0.439 56 G N -2.220 106.619 108.800 0.065 0.000 2.683 56 G HA2 -0.072 3.888 3.960 -0.000 0.000 0.213 56 G HA3 -0.072 3.888 3.960 -0.000 0.000 0.213 56 G C 1.653 176.598 174.900 0.075 0.000 1.142 56 G CA 0.540 45.679 45.100 0.066 0.000 0.793 56 G HN 0.368 nan 8.290 nan 0.000 0.534 57 S N 0.276 116.003 115.700 0.044 0.000 2.380 57 S HA -0.172 4.297 4.470 -0.000 0.000 0.229 57 S C 1.452 175.980 174.600 -0.120 0.000 1.043 57 S CA 1.196 59.337 58.200 -0.098 0.000 1.038 57 S CB -0.374 62.696 63.200 -0.218 0.000 0.872 57 S HN 0.555 nan 8.310 nan 0.000 0.456 58 Y N 1.031 121.465 120.300 0.224 0.000 2.571 58 Y HA 0.328 4.878 4.550 -0.000 0.000 0.275 58 Y C 1.663 177.796 175.900 0.388 0.000 1.179 58 Y CA -0.522 57.780 58.100 0.336 0.000 1.242 58 Y CB -0.088 38.698 38.460 0.543 0.000 1.126 58 Y HN 0.111 nan 8.280 nan 0.000 0.524 59 K N 0.733 121.344 120.400 0.353 0.000 2.032 59 K HA -0.218 4.102 4.320 -0.000 0.000 0.209 59 K C 1.137 177.874 176.600 0.229 0.000 1.048 59 K CA 2.264 58.712 56.287 0.268 0.000 0.927 59 K CB 0.009 32.590 32.500 0.134 0.000 0.712 59 K HN 0.221 nan 8.250 nan 0.000 0.441 60 D N 0.021 120.525 120.400 0.174 0.000 2.097 60 D HA -0.172 4.467 4.640 -0.000 0.000 0.195 60 D C 1.675 178.070 176.300 0.157 0.000 0.989 60 D CA 0.955 55.033 54.000 0.130 0.000 0.827 60 D CB -0.354 40.500 40.800 0.090 0.000 0.966 60 D HN 0.212 nan 8.370 nan 0.000 0.456 61 F N 0.953 120.946 119.950 0.070 0.000 2.069 61 F HA -0.236 4.291 4.527 -0.000 0.000 0.298 61 F C 2.052 177.799 175.800 -0.088 0.000 1.113 61 F CA 1.343 59.347 58.000 0.007 0.000 1.214 61 F CB -0.663 38.365 39.000 0.047 0.000 0.978 61 F HN -0.160 nan 8.300 nan 0.000 0.474 62 F N 0.581 120.516 119.950 -0.025 0.000 2.269 62 F HA -0.159 4.368 4.527 -0.000 0.000 0.301 62 F C 2.536 178.242 175.800 -0.157 0.000 1.082 62 F CA 1.754 59.632 58.000 -0.203 0.000 1.360 62 F CB -1.408 37.559 39.000 -0.054 0.000 1.041 62 F HN -0.053 nan 8.300 nan 0.000 0.512 63 T N -1.340 113.253 114.554 0.065 0.000 2.777 63 T HA -0.145 4.205 4.350 -0.000 0.000 0.266 63 T C 2.220 176.906 174.700 -0.024 0.000 1.040 63 T CA 1.712 63.834 62.100 0.037 0.000 1.141 63 T CB -0.346 68.550 68.868 0.047 0.000 0.868 63 T HN 0.165 nan 8.240 nan 0.000 0.444 64 S N 1.148 116.801 115.700 -0.077 0.000 2.428 64 S HA 0.155 4.625 4.470 -0.000 0.000 0.230 64 S C 2.208 176.716 174.600 -0.155 0.000 1.014 64 S CA 0.699 58.849 58.200 -0.083 0.000 0.957 64 S CB -0.152 63.022 63.200 -0.045 0.000 0.784 64 S HN 0.548 nan 8.310 nan 0.000 0.499 65 A N 0.328 122.950 122.820 -0.329 0.000 2.308 65 A HA 0.281 4.601 4.320 -0.000 0.000 0.217 65 A C 0.875 178.360 177.584 -0.165 0.000 1.216 65 A CA -0.084 51.739 52.037 -0.358 0.000 0.864 65 A CB -0.028 18.484 19.000 -0.813 0.000 0.902 65 A HN 0.305 nan 8.150 nan 0.000 0.499 66 Q N 1.381 121.141 119.800 -0.066 0.000 2.293 66 Q HA 0.328 4.668 4.340 -0.000 0.000 0.263 66 Q C -0.391 175.627 176.000 0.030 0.000 1.002 66 Q CA 0.574 56.395 55.803 0.031 0.000 0.910 66 Q CB 0.238 29.025 28.738 0.081 0.000 1.185 66 Q HN 0.609 nan 8.270 nan 0.000 0.401 67 Q N 2.046 121.875 119.800 0.049 0.000 2.214 67 Q HA 0.323 4.663 4.340 -0.000 0.000 0.251 67 Q C -0.602 175.434 176.000 0.060 0.000 0.936 67 Q CA -0.684 55.150 55.803 0.051 0.000 0.894 67 Q CB 1.298 30.070 28.738 0.058 0.000 1.252 67 Q HN 0.533 nan 8.270 nan 0.000 0.448 68 Q N 1.325 121.153 119.800 0.047 0.000 2.304 68 Q HA 0.178 4.518 4.340 -0.000 0.000 0.260 68 Q C -0.986 175.032 176.000 0.030 0.000 0.965 68 Q CA -0.299 55.525 55.803 0.034 0.000 0.898 68 Q CB 0.615 29.369 28.738 0.027 0.000 1.196 68 Q HN 0.247 nan 8.270 nan 0.000 0.402 69 L N 5.908 127.137 121.223 0.010 0.000 2.264 69 L HA 0.310 4.650 4.340 -0.000 0.000 0.289 69 L C -1.964 174.894 176.870 -0.020 0.000 1.044 69 L CA -2.248 52.588 54.840 -0.007 0.000 0.807 69 L CB 0.455 42.475 42.059 -0.065 0.000 1.192 69 L HN 0.410 nan 8.230 nan 0.000 0.425 70 P HA -0.054 nan 4.420 nan 0.000 0.260 70 P C -0.309 176.980 177.300 -0.019 0.000 1.172 70 P CA -0.001 63.095 63.100 -0.007 0.000 0.760 70 P CB 0.278 31.979 31.700 0.002 0.000 0.773 71 K N 3.680 124.070 120.400 -0.017 0.000 2.550 71 K HA -0.103 4.217 4.320 -0.000 0.000 0.280 71 K C 1.135 177.728 176.600 -0.012 0.000 0.987 71 K CA 0.409 56.684 56.287 -0.019 0.000 1.048 71 K CB -0.145 32.348 32.500 -0.013 0.000 0.879 71 K HN 0.501 nan 8.250 nan 0.000 0.491 72 N N 1.413 120.106 118.700 -0.011 0.000 2.900 72 N HA -0.226 4.514 4.740 -0.000 0.000 0.240 72 N C -0.107 175.438 175.510 0.058 0.000 0.953 72 N CA 1.463 54.523 53.050 0.015 0.000 0.950 72 N CB -0.565 37.931 38.487 0.015 0.000 1.102 72 N HN 0.597 nan 8.380 nan 0.000 0.593 73 K N 0.812 121.236 120.400 0.040 0.000 2.399 73 K HA 0.246 4.566 4.320 -0.000 0.000 0.204 73 K C 0.072 176.744 176.600 0.120 0.000 1.023 73 K CA -0.016 56.334 56.287 0.106 0.000 1.127 73 K CB 1.109 33.619 32.500 0.018 0.000 0.856 73 K HN -0.064 nan 8.250 nan 0.000 0.514 74 V N 2.510 122.414 119.914 -0.017 0.000 2.555 74 V HA 0.185 4.305 4.120 -0.000 0.000 0.286 74 V C 0.014 175.962 176.094 -0.243 0.000 1.044 74 V CA -0.049 62.142 62.300 -0.181 0.000 1.026 74 V CB 1.091 32.654 31.823 -0.433 0.000 0.981 74 V HN 0.262 nan 8.190 nan 0.000 0.480 75 M N 5.476 124.924 119.600 -0.254 0.000 2.465 75 M HA 0.672 5.152 4.480 -0.000 0.000 0.316 75 M C -2.003 174.159 176.300 -0.230 0.000 1.121 75 M CA -0.325 54.827 55.300 -0.247 0.000 0.934 75 M CB 1.943 34.425 32.600 -0.196 0.000 1.692 75 M HN 0.478 nan 8.290 nan 0.000 0.444 76 F N 3.200 123.291 119.950 0.235 0.000 2.579 76 F HA 0.812 5.338 4.527 -0.000 0.000 0.324 76 F C -0.750 175.265 175.800 0.359 0.000 1.058 76 F CA -0.346 57.812 58.000 0.263 0.000 0.944 76 F CB 1.632 40.750 39.000 0.196 0.000 1.245 76 F HN 0.635 nan 8.300 nan 0.000 0.477 77 W N -0.667 120.892 121.300 0.431 0.000 3.075 77 W HA 0.769 5.429 4.660 -0.000 0.000 0.334 77 W C -1.968 174.722 176.519 0.285 0.000 1.243 77 W CA -1.319 56.164 57.345 0.230 0.000 1.170 77 W CB 1.362 30.850 29.460 0.046 0.000 1.452 77 W HN 0.364 nan 8.180 nan 0.000 0.572 78 S N 0.290 116.190 115.700 0.334 0.000 2.677 78 S HA 0.499 4.969 4.470 -0.000 0.000 0.283 78 S C 0.376 175.150 174.600 0.289 0.000 1.159 78 S CA 0.059 58.397 58.200 0.230 0.000 1.001 78 S CB 1.198 64.493 63.200 0.157 0.000 1.032 78 S HN 1.485 nan 8.310 nan 0.000 0.487 79 G N 1.602 110.623 108.800 0.368 0.000 2.321 79 G HA2 -0.223 3.737 3.960 -0.000 0.000 0.287 79 G HA3 -0.223 3.737 3.960 -0.000 0.000 0.287 79 G C 0.345 175.381 174.900 0.226 0.000 1.018 79 G CA 0.740 46.001 45.100 0.268 0.000 0.855 79 G HN 1.668 nan 8.290 nan 0.000 0.507 80 V N -4.609 115.490 119.914 0.310 0.000 3.028 80 V HA 0.452 4.572 4.120 -0.000 0.000 0.418 80 V C 1.218 177.298 176.094 -0.024 0.000 1.433 80 V CA 0.028 62.398 62.300 0.117 0.000 1.543 80 V CB -0.864 30.995 31.823 0.060 0.000 1.329 80 V HN 0.380 nan 8.190 nan 0.000 0.646 81 Y N 2.063 122.196 120.300 -0.278 0.000 2.040 81 Y HA -0.262 4.288 4.550 -0.000 0.000 0.275 81 Y C 2.113 177.811 175.900 -0.337 0.000 1.171 81 Y CA 2.757 60.422 58.100 -0.726 0.000 1.123 81 Y CB -0.038 38.049 38.460 -0.622 0.000 0.963 81 Y HN 0.456 nan 8.280 nan 0.000 0.493 82 D N -0.220 120.251 120.400 0.118 0.000 2.092 82 D HA -0.179 4.460 4.640 -0.000 0.000 0.193 82 D C 1.924 178.224 176.300 -0.001 0.000 0.994 82 D CA 1.955 56.005 54.000 0.084 0.000 0.828 82 D CB -0.274 40.562 40.800 0.060 0.000 0.963 82 D HN 0.491 nan 8.370 nan 0.000 0.450 83 E N 1.149 121.335 120.200 -0.024 0.000 2.077 83 E HA -0.095 4.255 4.350 -0.000 0.000 0.193 83 E C 2.064 178.638 176.600 -0.044 0.000 0.989 83 E CA 1.129 57.514 56.400 -0.026 0.000 0.800 83 E CB -0.376 29.300 29.700 -0.040 0.000 0.746 83 E HN 0.250 nan 8.360 nan 0.000 0.452 84 A N 0.592 123.325 122.820 -0.144 0.000 1.877 84 A HA -0.225 4.094 4.320 -0.000 0.000 0.216 84 A C 1.780 179.193 177.584 -0.286 0.000 1.186 84 A CA 1.916 53.824 52.037 -0.216 0.000 0.620 84 A CB -0.853 17.907 19.000 -0.401 0.000 0.822 84 A HN 0.304 nan 8.150 nan 0.000 0.443 85 H N -0.023 118.820 119.070 -0.379 0.000 2.389 85 H HA -0.060 4.496 4.556 -0.000 0.000 0.299 85 H C 1.652 176.930 175.328 -0.084 0.000 1.081 85 H CA 1.466 57.345 56.048 -0.281 0.000 1.345 85 H CB -0.033 29.464 29.762 -0.442 0.000 1.393 85 H HN 0.447 nan 8.280 nan 0.000 0.520 86 D N -0.292 120.146 120.400 0.063 0.000 2.097 86 D HA -0.187 4.452 4.640 -0.000 0.000 0.195 86 D C 1.876 178.255 176.300 0.132 0.000 0.989 86 D CA 1.044 55.097 54.000 0.088 0.000 0.827 86 D CB -0.403 40.446 40.800 0.083 0.000 0.966 86 D HN 0.354 nan 8.370 nan 0.000 0.456 87 Y N 1.740 122.043 120.300 0.005 0.000 2.181 87 Y HA -0.124 4.425 4.550 -0.000 0.000 0.288 87 Y C 2.267 178.227 175.900 0.101 0.000 1.146 87 Y CA 1.289 59.420 58.100 0.050 0.000 1.164 87 Y CB -0.558 37.929 38.460 0.045 0.000 0.982 87 Y HN -0.068 nan 8.280 nan 0.000 0.515 88 A N 0.184 123.041 122.820 0.061 0.000 2.024 88 A HA -0.237 4.083 4.320 -0.000 0.000 0.220 88 A C 1.343 178.917 177.584 -0.016 0.000 1.164 88 A CA 1.261 53.326 52.037 0.047 0.000 0.643 88 A CB -0.933 18.069 19.000 0.002 0.000 0.806 88 A HN 0.721 nan 8.150 nan 0.000 0.451 89 N N -1.035 117.669 118.700 0.006 0.000 2.714 89 N HA -0.180 4.560 4.740 -0.000 0.000 0.253 89 N C -0.581 174.957 175.510 0.045 0.000 1.024 89 N CA 0.513 53.570 53.050 0.013 0.000 0.726 89 N CB -1.403 37.060 38.487 -0.040 0.000 0.908 89 N HN 0.467 nan 8.380 nan 0.000 0.542 90 T N -0.796 113.823 114.554 0.107 0.000 3.704 90 T HA -0.133 4.217 4.350 -0.000 0.000 0.388 90 T C 1.255 176.102 174.700 0.244 0.000 0.763 90 T CA 1.680 63.898 62.100 0.196 0.000 2.005 90 T CB -1.885 67.053 68.868 0.116 0.000 1.752 90 T HN 1.233 nan 8.240 nan 0.000 0.747 91 G N 0.434 109.359 108.800 0.209 0.000 2.220 91 G HA2 -0.416 3.543 3.960 -0.000 0.000 0.269 91 G HA3 -0.416 3.543 3.960 -0.000 0.000 0.269 91 G C 0.989 175.930 174.900 0.068 0.000 0.977 91 G CA 1.090 46.296 45.100 0.177 0.000 0.634 91 G HN 0.681 nan 8.290 nan 0.000 0.539 92 R N -0.008 120.503 120.500 0.018 0.000 2.075 92 R HA 0.084 4.424 4.340 -0.000 0.000 0.232 92 R C 2.545 178.759 176.300 -0.144 0.000 1.126 92 R CA 1.725 57.794 56.100 -0.052 0.000 0.963 92 R CB -0.152 30.114 30.300 -0.057 0.000 0.858 92 R HN 0.472 nan 8.270 nan 0.000 0.435 93 K N -1.630 118.638 120.400 -0.220 0.000 2.190 93 K HA 0.075 4.395 4.320 -0.000 0.000 0.202 93 K C -0.441 175.769 176.600 -0.649 0.000 1.045 93 K CA 0.635 56.628 56.287 -0.490 0.000 0.976 93 K CB 0.524 32.647 32.500 -0.628 0.000 0.849 93 K HN -0.078 nan 8.250 nan 0.000 0.468 94 Y N -0.017 120.208 120.300 -0.125 0.000 2.588 94 Y HA 0.326 4.876 4.550 -0.000 0.000 0.343 94 Y C -0.349 175.523 175.900 -0.047 0.000 1.065 94 Y CA -1.590 56.460 58.100 -0.084 0.000 1.038 94 Y CB 1.264 39.670 38.460 -0.090 0.000 1.297 94 Y HN -0.035 nan 8.280 nan 0.000 0.467 95 I N -0.214 120.447 120.570 0.153 0.000 2.676 95 I HA 0.936 5.106 4.170 -0.000 0.000 0.309 95 I C -0.240 175.951 176.117 0.123 0.000 0.990 95 I CA -0.462 60.902 61.300 0.106 0.000 1.168 95 I CB 2.125 40.173 38.000 0.080 0.000 1.343 95 I HN 0.679 nan 8.210 nan 0.000 0.482 96 T N 1.753 116.359 114.554 0.086 0.000 2.907 96 T HA 0.351 4.701 4.350 -0.000 0.000 0.290 96 T C 0.633 175.297 174.700 -0.059 0.000 1.066 96 T CA -0.766 61.375 62.100 0.068 0.000 1.012 96 T CB 1.569 70.400 68.868 -0.061 0.000 1.184 96 T HN 0.732 nan 8.240 nan 0.000 0.522 97 L N 0.905 121.926 121.223 -0.337 0.000 2.051 97 L HA -0.050 4.290 4.340 -0.000 0.000 0.214 97 L C 2.169 179.055 176.870 0.026 0.000 1.076 97 L CA 2.060 56.586 54.840 -0.524 0.000 0.758 97 L CB -1.179 40.712 42.059 -0.280 0.000 0.890 97 L HN 0.807 nan 8.230 nan 0.000 0.433 98 E N -0.315 120.021 120.200 0.228 0.000 2.409 98 E HA -0.144 4.205 4.350 -0.000 0.000 0.198 98 E C 1.696 178.478 176.600 0.304 0.000 1.024 98 E CA 0.928 57.513 56.400 0.308 0.000 0.861 98 E CB -0.299 29.584 29.700 0.306 0.000 0.788 98 E HN 0.596 nan 8.360 nan 0.000 0.521 99 D N -0.124 120.379 120.400 0.172 0.000 2.240 99 D HA -0.036 4.604 4.640 -0.000 0.000 0.206 99 D C 0.817 177.039 176.300 -0.130 0.000 0.963 99 D CA 0.779 54.762 54.000 -0.028 0.000 0.863 99 D CB -0.061 40.627 40.800 -0.185 0.000 0.973 99 D HN 0.262 nan 8.370 nan 0.000 0.501 100 T N -0.441 114.111 114.554 -0.004 0.000 2.802 100 T HA 0.037 4.387 4.350 -0.000 0.000 0.305 100 T C 1.504 176.145 174.700 -0.100 0.000 1.053 100 T CA -0.675 61.424 62.100 -0.002 0.000 1.058 100 T CB 1.381 70.287 68.868 0.063 0.000 0.988 100 T HN -0.175 nan 8.240 nan 0.000 0.539 101 L N 2.377 123.353 121.223 -0.412 0.000 1.978 101 L HA 0.050 4.389 4.340 -0.000 0.000 0.218 101 L C -0.822 175.887 176.870 -0.269 0.000 1.075 101 L CA 2.184 56.559 54.840 -0.776 0.000 0.767 101 L CB -1.806 39.885 42.059 -0.613 0.000 0.890 101 L HN 0.592 nan 8.230 nan 0.000 0.434 102 P HA -0.094 nan 4.420 nan 0.000 0.215 102 P C 1.617 179.081 177.300 0.274 0.000 1.153 102 P CA 1.852 65.031 63.100 0.131 0.000 0.853 102 P CB -0.416 31.404 31.700 0.199 0.000 0.788 103 G N -1.457 107.531 108.800 0.314 0.000 2.402 103 G HA2 -0.293 3.666 3.960 -0.000 0.000 0.216 103 G HA3 -0.293 3.666 3.960 -0.000 0.000 0.216 103 G C 1.599 176.777 174.900 0.462 0.000 1.162 103 G CA 0.524 45.938 45.100 0.524 0.000 0.777 103 G HN 0.232 nan 8.290 nan 0.000 0.539 104 Y N 0.874 121.293 120.300 0.197 0.000 2.181 104 Y HA -0.075 4.475 4.550 -0.000 0.000 0.288 104 Y C 2.917 178.888 175.900 0.119 0.000 1.146 104 Y CA 1.838 60.062 58.100 0.208 0.000 1.164 104 Y CB -0.077 38.563 38.460 0.300 0.000 0.982 104 Y HN 0.130 nan 8.280 nan 0.000 0.515 105 M N -0.867 118.845 119.600 0.186 0.000 2.067 105 M HA -0.205 4.275 4.480 -0.000 0.000 0.260 105 M C 1.325 177.560 176.300 -0.108 0.000 1.069 105 M CA 1.319 56.569 55.300 -0.083 0.000 1.117 105 M CB -0.266 32.086 32.600 -0.412 0.000 1.334 105 M HN 0.204 nan 8.290 nan 0.000 0.407 106 L N -0.124 121.110 121.223 0.019 0.000 2.592 106 L HA 0.117 4.457 4.340 -0.000 0.000 0.227 106 L C 0.396 177.561 176.870 0.492 0.000 1.127 106 L CA 0.195 55.087 54.840 0.087 0.000 0.884 106 L CB -2.019 39.920 42.059 -0.201 0.000 1.065 106 L HN 0.246 nan 8.230 nan 0.000 0.457 107 N N 0.647 119.611 118.700 0.441 0.000 2.365 107 N HA -0.091 4.649 4.740 -0.000 0.000 0.265 107 N C 0.971 176.613 175.510 0.220 0.000 1.288 107 N CA 0.953 54.230 53.050 0.377 0.000 0.869 107 N CB 0.424 39.028 38.487 0.194 0.000 1.071 107 N HN 0.152 nan 8.380 nan 0.000 0.480 108 S N -0.051 115.769 115.700 0.199 0.000 2.929 108 S HA -0.217 4.253 4.470 -0.000 0.000 0.271 108 S C 0.234 174.946 174.600 0.186 0.000 1.295 108 S CA 0.619 58.883 58.200 0.107 0.000 1.277 108 S CB -1.745 61.467 63.200 0.019 0.000 1.557 108 S HN 0.548 nan 8.310 nan 0.000 0.666 109 L N 1.568 122.988 121.223 0.328 0.000 2.436 109 L HA 0.533 4.872 4.340 -0.000 0.000 0.265 109 L C 0.339 177.478 176.870 0.449 0.000 1.168 109 L CA -0.444 54.625 54.840 0.381 0.000 0.815 109 L CB 0.614 42.903 42.059 0.383 0.000 1.109 109 L HN 0.037 nan 8.230 nan 0.000 0.462 110 V N 1.186 121.322 119.914 0.371 0.000 2.487 110 V HA 0.536 4.655 4.120 -0.000 0.000 0.298 110 V C -0.906 175.383 176.094 0.325 0.000 1.028 110 V CA -0.427 61.979 62.300 0.177 0.000 0.860 110 V CB 1.402 33.281 31.823 0.093 0.000 0.991 110 V HN 0.890 nan 8.190 nan 0.000 0.427 111 W N 4.332 125.630 121.300 -0.003 0.000 3.059 111 W HA 0.781 5.441 4.660 -0.000 0.000 0.329 111 W C -1.222 175.208 176.519 -0.148 0.000 1.246 111 W CA -1.096 56.225 57.345 -0.041 0.000 1.190 111 W CB 0.874 30.258 29.460 -0.126 0.000 1.423 111 W HN 0.882 nan 8.180 nan 0.000 0.571 112 c N 0.715 119.358 118.600 0.072 0.000 3.303 112 c HA 0.933 5.502 4.570 -0.000 0.000 0.340 112 c C 0.423 174.689 174.090 0.292 0.000 1.274 112 c CA -0.170 56.162 56.329 0.005 0.000 1.234 112 c CB 1.228 43.720 42.510 -0.030 0.000 1.532 112 c HN 1.522 nan 8.230 nan 0.000 0.483 113 G N 0.616 109.603 108.800 0.312 0.000 2.547 113 G HA2 0.679 4.639 3.960 -0.000 0.000 0.291 113 G HA3 0.679 4.639 3.960 -0.000 0.000 0.291 113 G C -0.943 174.026 174.900 0.116 0.000 1.211 113 G CA -0.115 45.151 45.100 0.277 0.000 0.950 113 G HN 1.344 nan 8.290 nan 0.000 0.504 114 Q N -1.746 118.080 119.800 0.044 0.000 2.482 114 Q HA 0.438 4.778 4.340 -0.000 0.000 0.286 114 Q C 0.128 176.143 176.000 0.024 0.000 1.007 114 Q CA -1.012 54.807 55.803 0.027 0.000 0.801 114 Q CB 1.840 30.587 28.738 0.015 0.000 1.455 114 Q HN 0.434 nan 8.270 nan 0.000 0.398 115 R N 0.339 120.878 120.500 0.065 0.000 2.127 115 R HA 0.221 4.561 4.340 -0.000 0.000 0.217 115 R C 0.557 176.987 176.300 0.217 0.000 1.074 115 R CA 0.888 57.069 56.100 0.135 0.000 0.991 115 R CB 0.075 30.427 30.300 0.087 0.000 0.895 115 R HN 0.646 nan 8.270 nan 0.000 0.450 116 A N 2.119 125.021 122.820 0.136 0.000 2.407 116 A HA 0.118 4.438 4.320 -0.000 0.000 0.248 116 A C -0.094 177.614 177.584 0.207 0.000 1.082 116 A CA -0.501 51.621 52.037 0.142 0.000 0.785 116 A CB 0.183 19.226 19.000 0.070 0.000 1.020 116 A HN 0.236 nan 8.150 nan 0.000 0.489 117 N N 2.269 121.122 118.700 0.256 0.000 2.395 117 N HA 0.045 4.785 4.740 -0.000 0.000 0.246 117 N C -1.587 174.002 175.510 0.131 0.000 1.246 117 N CA -0.388 52.858 53.050 0.327 0.000 0.879 117 N CB 0.551 39.185 38.487 0.245 0.000 1.098 117 N HN 0.498 nan 8.380 nan 0.000 0.444 118 P HA 0.031 nan 4.420 nan 0.000 0.242 118 P C 0.605 177.975 177.300 0.117 0.000 1.197 118 P CA 0.726 63.961 63.100 0.224 0.000 0.765 118 P CB 0.393 32.206 31.700 0.189 0.000 0.936 119 G N -0.352 108.332 108.800 -0.193 0.000 2.201 119 G HA2 -0.159 3.801 3.960 -0.000 0.000 0.212 119 G HA3 -0.159 3.801 3.960 -0.000 0.000 0.212 119 G C -0.175 174.594 174.900 -0.218 0.000 0.994 119 G CA -0.068 44.469 45.100 -0.939 0.000 0.644 119 G HN 0.456 nan 8.290 nan 0.000 0.508 120 F N -0.579 119.294 119.950 -0.128 0.000 2.631 120 F HA 0.772 5.299 4.527 -0.000 0.000 0.308 120 F C -0.963 174.905 175.800 0.113 0.000 1.097 120 F CA -2.785 55.264 58.000 0.080 0.000 0.952 120 F CB 0.663 39.873 39.000 0.350 0.000 1.307 120 F HN -0.056 nan 8.300 nan 0.000 0.450 121 N N 1.460 120.220 118.700 0.099 0.000 2.472 121 N HA 0.203 4.943 4.740 -0.000 0.000 0.277 121 N C -0.191 175.324 175.510 0.009 0.000 1.081 121 N CA 0.090 53.130 53.050 -0.018 0.000 0.973 121 N CB 1.253 39.766 38.487 0.044 0.000 1.105 121 N HN 0.920 nan 8.380 nan 0.000 0.470 122 E N 1.825 121.971 120.200 -0.089 0.000 2.562 122 E HA 0.109 4.458 4.350 -0.000 0.000 0.214 122 E C 0.537 177.148 176.600 0.018 0.000 0.979 122 E CA 0.045 56.438 56.400 -0.011 0.000 1.002 122 E CB 0.872 30.517 29.700 -0.093 0.000 1.048 122 E HN 0.515 nan 8.360 nan 0.000 0.488 123 K N 0.169 120.572 120.400 0.005 0.000 2.240 123 K HA 0.182 4.502 4.320 -0.000 0.000 0.202 123 K C 0.327 176.943 176.600 0.028 0.000 1.053 123 K CA 0.383 56.678 56.287 0.014 0.000 0.973 123 K CB 1.359 33.860 32.500 0.001 0.000 0.924 123 K HN -0.103 nan 8.250 nan 0.000 0.477 124 V N 0.061 119.993 119.914 0.030 0.000 3.147 124 V HA 0.343 4.463 4.120 -0.000 0.000 0.299 124 V C -1.888 174.228 176.094 0.036 0.000 1.302 124 V CA -0.843 61.477 62.300 0.032 0.000 1.015 124 V CB 1.996 33.832 31.823 0.022 0.000 1.086 124 V HN 0.196 nan 8.190 nan 0.000 0.437 125 c N 5.690 124.308 118.600 0.031 0.000 2.634 125 c HA 0.706 5.276 4.570 -0.000 0.000 0.313 125 c C -2.440 171.658 174.090 0.013 0.000 1.198 125 c CA -0.948 55.392 56.329 0.018 0.000 1.605 125 c CB 2.066 44.575 42.510 -0.002 0.000 2.196 125 c HN 0.860 nan 8.230 nan 0.000 0.486 126 P HA 0.096 nan 4.420 nan 0.000 0.270 126 P C -0.965 176.351 177.300 0.027 0.000 1.223 126 P CA 0.300 63.407 63.100 0.013 0.000 0.785 126 P CB 0.606 32.307 31.700 0.002 0.000 0.923 127 D N 0.208 120.634 120.400 0.045 0.000 2.341 127 D HA 0.023 4.663 4.640 -0.000 0.000 0.245 127 D C 1.177 177.552 176.300 0.124 0.000 1.106 127 D CA -0.396 53.656 54.000 0.087 0.000 0.905 127 D CB 0.207 41.056 40.800 0.082 0.000 1.202 127 D HN 0.219 nan 8.370 nan 0.000 0.426 128 F N 2.952 122.905 119.950 0.005 0.000 2.067 128 F HA -0.359 4.167 4.527 -0.000 0.000 0.295 128 F C 1.942 177.762 175.800 0.033 0.000 1.142 128 F CA 2.152 60.166 58.000 0.024 0.000 1.230 128 F CB -0.342 38.675 39.000 0.030 0.000 0.941 128 F HN 0.440 nan 8.300 nan 0.000 0.518 129 K N -0.212 120.347 120.400 0.264 0.000 2.293 129 K HA -0.170 4.150 4.320 -0.000 0.000 0.204 129 K C 1.798 178.422 176.600 0.040 0.000 1.045 129 K CA 1.852 58.224 56.287 0.141 0.000 0.933 129 K CB -1.269 31.329 32.500 0.163 0.000 0.736 129 K HN 0.401 nan 8.250 nan 0.000 0.463 130 T N 0.094 114.664 114.554 0.027 0.000 2.904 130 T HA -0.037 4.313 4.350 -0.000 0.000 0.267 130 T C 1.023 175.711 174.700 -0.020 0.000 1.059 130 T CA 0.697 62.801 62.100 0.007 0.000 1.137 130 T CB -0.192 68.683 68.868 0.011 0.000 0.879 130 T HN 0.211 nan 8.240 nan 0.000 0.467 131 c N 2.805 121.372 118.600 -0.055 0.000 2.335 131 c HA 0.490 5.060 4.570 -0.000 0.000 0.363 131 c C -1.948 172.095 174.090 -0.078 0.000 1.198 131 c CA -1.888 54.401 56.329 -0.066 0.000 2.279 131 c CB 1.042 43.502 42.510 -0.084 0.000 2.334 131 c HN 0.318 nan 8.230 nan 0.000 0.559 132 P HA 0.108 nan 4.420 nan 0.000 0.272 132 P C 0.787 178.047 177.300 -0.067 0.000 1.223 132 P CA 0.053 63.126 63.100 -0.046 0.000 0.784 132 P CB 0.416 32.100 31.700 -0.025 0.000 0.923 133 V N 0.896 120.777 119.914 -0.055 0.000 2.282 133 V HA -0.309 3.811 4.120 -0.000 0.000 0.249 133 V C 2.527 178.607 176.094 -0.024 0.000 1.057 133 V CA 2.203 64.470 62.300 -0.056 0.000 1.032 133 V CB -2.035 29.782 31.823 -0.010 0.000 0.645 133 V HN 0.619 nan 8.190 nan 0.000 0.447 134 Q N 1.999 121.798 119.800 -0.002 0.000 2.297 134 Q HA -0.155 4.185 4.340 -0.000 0.000 0.208 134 Q C 2.033 178.049 176.000 0.026 0.000 0.981 134 Q CA 2.503 58.318 55.803 0.021 0.000 0.876 134 Q CB -0.600 28.150 28.738 0.019 0.000 0.921 134 Q HN 0.680 nan 8.270 nan 0.000 0.446 135 A N 1.648 124.469 122.820 0.003 0.000 1.901 135 A HA -0.020 4.300 4.320 -0.000 0.000 0.210 135 A C 2.274 179.859 177.584 0.003 0.000 1.208 135 A CA 0.783 52.830 52.037 0.016 0.000 0.644 135 A CB -0.454 18.541 19.000 -0.008 0.000 0.863 135 A HN 0.343 nan 8.150 nan 0.000 0.454 136 R N 0.434 120.883 120.500 -0.085 0.000 2.105 136 R HA -0.147 4.193 4.340 -0.000 0.000 0.239 136 R C 0.736 177.003 176.300 -0.055 0.000 1.135 136 R CA 1.947 57.925 56.100 -0.203 0.000 0.967 136 R CB -0.167 29.846 30.300 -0.478 0.000 0.861 136 R HN 0.614 nan 8.270 nan 0.000 0.442 137 E N -0.292 119.931 120.200 0.039 0.000 2.548 137 E HA 0.021 4.371 4.350 -0.000 0.000 0.206 137 E C 1.115 177.765 176.600 0.084 0.000 1.005 137 E CA -0.044 56.459 56.400 0.172 0.000 0.951 137 E CB 0.801 30.573 29.700 0.120 0.000 1.035 137 E HN 0.219 nan 8.360 nan 0.000 0.470 138 S N 0.674 116.452 115.700 0.130 0.000 2.365 138 S HA -0.224 4.246 4.470 -0.000 0.000 0.225 138 S C 1.607 176.352 174.600 0.241 0.000 1.039 138 S CA 1.360 59.677 58.200 0.195 0.000 1.033 138 S CB -0.110 63.277 63.200 0.312 0.000 0.887 138 S HN 0.437 nan 8.310 nan 0.000 0.447 139 F N 0.026 120.025 119.950 0.082 0.000 2.104 139 F HA 0.150 4.677 4.527 -0.000 0.000 0.288 139 F C 1.808 177.501 175.800 -0.180 0.000 1.107 139 F CA 1.326 59.196 58.000 -0.217 0.000 1.208 139 F CB -0.748 37.935 39.000 -0.529 0.000 1.033 139 F HN 0.265 nan 8.300 nan 0.000 0.478 140 W N 0.764 122.240 121.300 0.294 0.000 2.392 140 W HA 0.005 4.665 4.660 -0.000 0.000 0.279 140 W C 2.543 179.055 176.519 -0.012 0.000 1.225 140 W CA 1.094 58.572 57.345 0.221 0.000 1.233 140 W CB -1.002 28.737 29.460 0.466 0.000 1.122 140 W HN 0.205 nan 8.180 nan 0.000 0.561 141 G N 0.037 108.775 108.800 -0.103 0.000 2.414 141 G HA2 -0.294 3.666 3.960 -0.000 0.000 0.215 141 G HA3 -0.294 3.666 3.960 -0.000 0.000 0.215 141 G C 1.373 175.771 174.900 -0.837 0.000 1.188 141 G CA 1.278 45.761 45.100 -1.028 0.000 0.783 141 G HN 0.106 nan 8.290 nan 0.000 0.537 142 M N 1.720 120.949 119.600 -0.618 0.000 2.086 142 M HA 0.155 4.635 4.480 -0.000 0.000 0.261 142 M C 2.682 178.344 176.300 -1.063 0.000 1.067 142 M CA 1.611 56.515 55.300 -0.660 0.000 1.116 142 M CB -0.657 31.672 32.600 -0.452 0.000 1.348 142 M HN 0.242 nan 8.290 nan 0.000 0.407 143 A N -1.005 120.955 122.820 -1.432 0.000 1.873 143 A HA -0.209 4.111 4.320 -0.000 0.000 0.218 143 A C 2.304 179.666 177.584 -0.370 0.000 1.193 143 A CA 2.567 53.852 52.037 -1.254 0.000 0.629 143 A CB -1.386 17.243 19.000 -0.618 0.000 0.826 143 A HN 0.597 nan 8.150 nan 0.000 0.447 144 S N -0.025 115.604 115.700 -0.117 0.000 2.383 144 S HA -0.130 4.340 4.470 -0.000 0.000 0.229 144 S C 2.312 176.997 174.600 0.143 0.000 1.030 144 S CA 1.487 59.782 58.200 0.158 0.000 1.002 144 S CB -0.324 63.035 63.200 0.264 0.000 0.829 144 S HN 0.673 nan 8.310 nan 0.000 0.467 145 S N 1.058 116.723 115.700 -0.058 0.000 2.345 145 S HA -0.089 4.380 4.470 -0.000 0.000 0.220 145 S C 2.159 176.778 174.600 0.031 0.000 1.031 145 S CA 1.205 59.400 58.200 -0.007 0.000 0.996 145 S CB -0.624 62.525 63.200 -0.086 0.000 0.882 145 S HN 0.537 nan 8.310 nan 0.000 0.445 146 S N 0.257 115.906 115.700 -0.085 0.000 2.365 146 S HA -0.196 4.274 4.470 -0.000 0.000 0.225 146 S C 1.740 176.447 174.600 0.178 0.000 1.039 146 S CA 1.544 59.749 58.200 0.009 0.000 1.033 146 S CB -0.595 62.554 63.200 -0.086 0.000 0.887 146 S HN 0.582 nan 8.310 nan 0.000 0.447 147 Y N 2.133 122.462 120.300 0.049 0.000 2.097 147 Y HA -0.113 4.437 4.550 -0.000 0.000 0.282 147 Y C 2.440 178.457 175.900 0.196 0.000 1.152 147 Y CA 1.538 59.714 58.100 0.126 0.000 1.136 147 Y CB -1.183 37.373 38.460 0.160 0.000 0.975 147 Y HN 0.279 nan 8.280 nan 0.000 0.498 148 A N -0.613 122.373 122.820 0.276 0.000 1.908 148 A HA -0.295 4.025 4.320 -0.000 0.000 0.218 148 A C 2.107 179.743 177.584 0.087 0.000 1.181 148 A CA 2.023 54.184 52.037 0.207 0.000 0.627 148 A CB -1.479 17.602 19.000 0.136 0.000 0.818 148 A HN 0.770 nan 8.150 nan 0.000 0.445 149 H N 0.196 119.282 119.070 0.027 0.000 2.422 149 H HA -0.056 4.500 4.556 -0.000 0.000 0.298 149 H C 1.794 177.123 175.328 0.001 0.000 1.098 149 H CA 1.857 57.912 56.048 0.012 0.000 1.315 149 H CB -0.010 29.762 29.762 0.016 0.000 1.382 149 H HN 0.415 nan 8.280 nan 0.000 0.523 150 S N -0.148 115.545 115.700 -0.011 0.000 2.558 150 S HA 0.310 4.780 4.470 -0.000 0.000 0.217 150 S C 0.849 175.376 174.600 -0.122 0.000 0.975 150 S CA 0.146 58.310 58.200 -0.060 0.000 0.912 150 S CB 0.107 63.322 63.200 0.024 0.000 0.776 150 S HN 0.624 nan 8.310 nan 0.000 0.526 151 A N 1.772 124.499 122.820 -0.154 0.000 2.483 151 A HA 0.410 4.730 4.320 -0.000 0.000 0.238 151 A C 0.317 177.829 177.584 -0.121 0.000 1.070 151 A CA 0.205 52.143 52.037 -0.165 0.000 0.770 151 A CB 0.283 19.224 19.000 -0.097 0.000 1.008 151 A HN 0.388 nan 8.150 nan 0.000 0.497 152 E N -0.295 119.844 120.200 -0.101 0.000 2.383 152 E HA 0.518 4.868 4.350 -0.000 0.000 0.275 152 E C 0.469 177.032 176.600 -0.061 0.000 0.918 152 E CA -0.043 56.313 56.400 -0.073 0.000 0.764 152 E CB 1.999 31.667 29.700 -0.053 0.000 1.252 152 E HN 1.562 nan 8.360 nan 0.000 0.449 153 G N 1.981 110.755 108.800 -0.044 0.000 2.566 153 G HA2 -0.312 3.648 3.960 -0.000 0.000 0.280 153 G HA3 -0.312 3.648 3.960 -0.000 0.000 0.280 153 G C -0.357 174.515 174.900 -0.047 0.000 1.225 153 G CA 0.050 45.132 45.100 -0.030 0.000 0.966 153 G HN 0.586 nan 8.290 nan 0.000 0.560 154 E N -0.659 119.528 120.200 -0.020 0.000 2.373 154 E HA 0.461 4.811 4.350 -0.000 0.000 0.267 154 E C -0.222 176.369 176.600 -0.014 0.000 1.032 154 E CA -0.272 56.119 56.400 -0.016 0.000 0.889 154 E CB 1.793 31.505 29.700 0.020 0.000 0.984 154 E HN 0.403 nan 8.360 nan 0.000 0.425 155 V N 2.377 122.280 119.914 -0.018 0.000 2.823 155 V HA 0.343 4.463 4.120 -0.000 0.000 0.312 155 V C -0.361 175.761 176.094 0.047 0.000 1.072 155 V CA -0.484 61.832 62.300 0.027 0.000 0.937 155 V CB 2.551 34.425 31.823 0.085 0.000 1.013 155 V HN 0.704 nan 8.190 nan 0.000 0.430 156 T N 3.675 118.244 114.554 0.024 0.000 2.863 156 T HA 0.568 4.918 4.350 -0.000 0.000 0.285 156 T C -1.750 173.020 174.700 0.117 0.000 1.009 156 T CA -0.324 61.756 62.100 -0.034 0.000 0.989 156 T CB 1.354 70.024 68.868 -0.331 0.000 1.004 156 T HN 0.504 nan 8.240 nan 0.000 0.455 157 Y N 2.986 123.237 120.300 -0.082 0.000 2.346 157 Y HA 0.638 5.188 4.550 -0.000 0.000 0.332 157 Y C -1.028 174.794 175.900 -0.131 0.000 0.985 157 Y CA -1.776 56.264 58.100 -0.101 0.000 1.112 157 Y CB 1.485 39.791 38.460 -0.258 0.000 1.170 157 Y HN 0.655 nan 8.280 nan 0.000 0.447 158 M N 8.420 127.936 119.600 -0.141 0.000 2.205 158 M HA 0.698 5.177 4.480 -0.000 0.000 0.344 158 M C -1.500 174.553 176.300 -0.412 0.000 1.085 158 M CA -0.810 54.341 55.300 -0.248 0.000 1.001 158 M CB 0.698 33.245 32.600 -0.089 0.000 1.626 158 M HN 0.534 nan 8.290 nan 0.000 0.442 159 V N 0.932 120.580 119.914 -0.442 0.000 3.102 159 V HA 0.627 4.747 4.120 -0.000 0.000 0.312 159 V C -1.042 174.939 176.094 -0.188 0.000 1.135 159 V CA -0.937 61.135 62.300 -0.380 0.000 1.022 159 V CB 1.935 33.461 31.823 -0.495 0.000 1.056 159 V HN 0.778 nan 8.190 nan 0.000 0.436 160 D N 1.843 122.185 120.400 -0.097 0.000 2.339 160 D HA 0.476 5.116 4.640 -0.000 0.000 0.241 160 D C 0.864 177.153 176.300 -0.017 0.000 1.183 160 D CA 0.484 54.460 54.000 -0.039 0.000 0.859 160 D CB 1.404 42.209 40.800 0.008 0.000 1.067 160 D HN 0.960 nan 8.370 nan 0.000 0.484 161 G N 2.039 110.841 108.800 0.003 0.000 3.337 161 G HA2 0.039 3.999 3.960 -0.000 0.000 0.246 161 G HA3 0.039 3.999 3.960 -0.000 0.000 0.246 161 G C 0.554 175.552 174.900 0.163 0.000 1.131 161 G CA -0.324 44.832 45.100 0.093 0.000 0.773 161 G HN 0.388 nan 8.290 nan 0.000 0.544 162 S N -0.259 115.502 115.700 0.102 0.000 2.741 162 S HA 0.181 4.651 4.470 -0.000 0.000 0.247 162 S C 0.062 174.684 174.600 0.037 0.000 1.050 162 S CA -0.627 57.614 58.200 0.069 0.000 1.025 162 S CB 0.069 63.307 63.200 0.064 0.000 0.897 162 S HN 0.489 nan 8.310 nan 0.000 0.508 163 N N 2.611 121.332 118.700 0.035 0.000 2.558 163 N HA 0.235 4.975 4.740 -0.000 0.000 0.242 163 N C -1.807 173.716 175.510 0.023 0.000 0.979 163 N CA -2.212 50.853 53.050 0.025 0.000 0.931 163 N CB 1.368 39.871 38.487 0.026 0.000 1.122 163 N HN -0.054 nan 8.380 nan 0.000 0.508 164 P HA -0.186 nan 4.420 nan 0.000 0.217 164 P C 0.380 177.688 177.300 0.014 0.000 1.148 164 P CA 1.373 64.481 63.100 0.014 0.000 0.828 164 P CB 0.349 32.054 31.700 0.008 0.000 0.783 165 K N -0.805 119.603 120.400 0.014 0.000 2.361 165 K HA 0.149 4.469 4.320 -0.000 0.000 0.196 165 K C 0.245 176.855 176.600 0.016 0.000 1.039 165 K CA 0.361 56.656 56.287 0.013 0.000 1.001 165 K CB 0.503 33.010 32.500 0.011 0.000 0.795 165 K HN 0.022 nan 8.250 nan 0.000 0.495 166 V N 3.842 123.767 119.914 0.019 0.000 2.419 166 V HA 0.198 4.317 4.120 -0.000 0.000 0.287 166 V C -2.449 173.660 176.094 0.025 0.000 1.017 166 V CA -2.152 60.161 62.300 0.021 0.000 0.844 166 V CB 1.336 33.175 31.823 0.025 0.000 1.011 166 V HN 0.046 nan 8.190 nan 0.000 0.429 167 P HA 0.115 nan 4.420 nan 0.000 0.269 167 P C 0.891 178.219 177.300 0.047 0.000 1.209 167 P CA 0.196 63.320 63.100 0.040 0.000 0.776 167 P CB 1.283 33.007 31.700 0.040 0.000 0.876 168 A N 3.215 126.073 122.820 0.064 0.000 1.896 168 A HA -0.209 4.111 4.320 -0.000 0.000 0.220 168 A C 0.988 178.646 177.584 0.123 0.000 1.206 168 A CA 1.607 53.675 52.037 0.051 0.000 0.647 168 A CB -1.417 17.611 19.000 0.046 0.000 0.828 168 A HN 0.697 nan 8.150 nan 0.000 0.455 169 Y N -0.065 120.301 120.300 0.109 0.000 2.360 169 Y HA 0.639 5.189 4.550 -0.000 0.000 0.337 169 Y C -0.120 175.884 175.900 0.173 0.000 1.039 169 Y CA -1.338 56.891 58.100 0.214 0.000 1.109 169 Y CB 0.981 39.597 38.460 0.259 0.000 1.201 169 Y HN 0.246 nan 8.280 nan 0.000 0.458 170 R N 6.346 126.271 120.500 -0.958 0.000 2.533 170 R HA 0.260 4.600 4.340 -0.000 0.000 0.288 170 R C -2.445 173.354 176.300 -0.834 0.000 1.039 170 R CA -1.862 53.811 56.100 -0.712 0.000 0.909 170 R CB 1.974 32.129 30.300 -0.242 0.000 1.195 170 R HN 0.429 nan 8.270 nan 0.000 0.438 171 P HA -0.194 nan 4.420 nan 0.000 0.218 171 P C 0.226 177.421 177.300 -0.175 0.000 1.146 171 P CA 1.373 64.340 63.100 -0.222 0.000 0.813 171 P CB 0.202 31.857 31.700 -0.074 0.000 0.778 172 D N -1.735 118.569 120.400 -0.159 0.000 2.772 172 D HA 0.047 4.687 4.640 -0.000 0.000 0.272 172 D C -0.223 176.066 176.300 -0.018 0.000 1.314 172 D CA -0.287 53.650 54.000 -0.105 0.000 0.835 172 D CB -0.232 40.525 40.800 -0.072 0.000 1.080 172 D HN 0.067 nan 8.370 nan 0.000 0.482 173 S N -1.087 114.619 115.700 0.010 0.000 2.672 173 S HA 0.335 4.805 4.470 -0.000 0.000 0.276 173 S C 0.916 175.658 174.600 0.237 0.000 1.207 173 S CA -0.651 57.647 58.200 0.163 0.000 1.002 173 S CB 0.658 63.963 63.200 0.175 0.000 0.998 173 S HN -0.072 nan 8.310 nan 0.000 0.542 174 F N 0.231 120.240 119.950 0.099 0.000 2.202 174 F HA 0.000 4.527 4.527 -0.000 0.000 0.301 174 F C 1.802 177.673 175.800 0.119 0.000 1.082 174 F CA 0.635 58.750 58.000 0.191 0.000 1.313 174 F CB -0.852 38.289 39.000 0.235 0.000 1.024 174 F HN 0.753 nan 8.300 nan 0.000 0.495 175 F N 0.519 120.546 119.950 0.128 0.000 2.075 175 F HA -0.040 4.486 4.527 -0.000 0.000 0.297 175 F C 2.449 178.185 175.800 -0.108 0.000 1.113 175 F CA 1.851 59.803 58.000 -0.080 0.000 1.218 175 F CB -1.033 37.874 39.000 -0.156 0.000 0.984 175 F HN -0.086 nan 8.300 nan 0.000 0.472 176 G N -0.133 108.648 108.800 -0.031 0.000 2.443 176 G HA2 -0.192 3.768 3.960 -0.000 0.000 0.219 176 G HA3 -0.192 3.768 3.960 -0.000 0.000 0.219 176 G C 1.681 176.425 174.900 -0.260 0.000 1.131 176 G CA 0.696 45.734 45.100 -0.103 0.000 0.775 176 G HN 0.363 nan 8.290 nan 0.000 0.547 177 K N -1.188 118.992 120.400 -0.367 0.000 2.128 177 K HA 0.129 4.449 4.320 -0.000 0.000 0.202 177 K C 1.584 177.730 176.600 -0.756 0.000 1.050 177 K CA 0.777 56.663 56.287 -0.670 0.000 0.966 177 K CB 0.117 31.965 32.500 -1.087 0.000 0.759 177 K HN 0.467 nan 8.250 nan 0.000 0.454 178 Y N -0.022 120.141 120.300 -0.229 0.000 2.452 178 Y HA 0.213 4.762 4.550 -0.000 0.000 0.262 178 Y C 1.616 177.378 175.900 -0.229 0.000 1.089 178 Y CA -0.315 57.662 58.100 -0.206 0.000 1.262 178 Y CB 0.462 38.814 38.460 -0.180 0.000 1.236 178 Y HN -0.035 nan 8.280 nan 0.000 0.512 179 E N 0.359 120.423 120.200 -0.227 0.000 2.035 179 E HA -0.076 4.274 4.350 -0.000 0.000 0.191 179 E C 1.772 177.924 176.600 -0.747 0.000 0.966 179 E CA 0.769 56.880 56.400 -0.481 0.000 0.823 179 E CB -0.268 29.082 29.700 -0.583 0.000 0.791 179 E HN 0.138 nan 8.360 nan 0.000 0.459 180 L N 1.897 122.389 121.223 -1.219 0.000 2.013 180 L HA -0.136 4.203 4.340 -0.000 0.000 0.212 180 L C -1.064 175.573 176.870 -0.388 0.000 1.073 180 L CA 2.153 56.451 54.840 -0.903 0.000 0.753 180 L CB -1.088 40.343 42.059 -1.047 0.000 0.890 180 L HN 0.055 nan 8.230 nan 0.000 0.432 181 P HA -0.058 nan 4.420 nan 0.000 0.226 181 P C 0.615 177.864 177.300 -0.086 0.000 1.153 181 P CA 1.133 64.137 63.100 -0.160 0.000 0.777 181 P CB -0.067 31.538 31.700 -0.158 0.000 0.794 182 N N -1.075 117.569 118.700 -0.093 0.000 2.230 182 N HA 0.103 4.843 4.740 -0.000 0.000 0.202 182 N C 0.198 175.726 175.510 0.030 0.000 1.119 182 N CA 0.031 53.085 53.050 0.007 0.000 0.851 182 N CB 0.126 38.637 38.487 0.040 0.000 0.990 182 N HN 0.226 nan 8.380 nan 0.000 0.497 183 L N 1.963 123.176 121.223 -0.017 0.000 2.462 183 L HA 0.047 4.387 4.340 -0.000 0.000 0.272 183 L C 1.346 178.295 176.870 0.132 0.000 1.166 183 L CA 0.053 54.898 54.840 0.009 0.000 0.880 183 L CB 0.184 42.212 42.059 -0.052 0.000 1.142 183 L HN 0.099 nan 8.230 nan 0.000 0.473 184 T N -0.989 113.590 114.554 0.041 0.000 2.770 184 T HA 0.071 4.421 4.350 -0.000 0.000 0.281 184 T C 1.188 176.001 174.700 0.189 0.000 0.981 184 T CA -0.568 61.562 62.100 0.051 0.000 0.955 184 T CB 0.652 69.438 68.868 -0.136 0.000 1.060 184 T HN 0.678 nan 8.240 nan 0.000 0.531 185 N N -0.014 118.772 118.700 0.143 0.000 2.550 185 N HA -0.086 4.654 4.740 -0.000 0.000 0.186 185 N C 1.095 176.698 175.510 0.155 0.000 1.110 185 N CA 0.550 53.713 53.050 0.188 0.000 0.912 185 N CB -0.390 38.155 38.487 0.096 0.000 0.968 185 N HN 0.680 nan 8.380 nan 0.000 0.448 186 K N -0.048 120.394 120.400 0.071 0.000 2.366 186 K HA 0.114 4.433 4.320 -0.000 0.000 0.198 186 K C 0.028 176.637 176.600 0.015 0.000 1.044 186 K CA 0.151 56.452 56.287 0.023 0.000 0.973 186 K CB 0.399 32.878 32.500 -0.034 0.000 0.767 186 K HN 0.017 nan 8.250 nan 0.000 0.475 187 V N 1.245 121.164 119.914 0.009 0.000 2.583 187 V HA -0.015 4.105 4.120 -0.000 0.000 0.287 187 V C 1.054 177.119 176.094 -0.048 0.000 1.051 187 V CA 0.259 62.459 62.300 -0.166 0.000 1.010 187 V CB 1.560 33.057 31.823 -0.542 0.000 0.988 187 V HN 0.216 nan 8.190 nan 0.000 0.478 188 T N 4.040 118.562 114.554 -0.055 0.000 2.988 188 T HA 0.162 4.511 4.350 -0.000 0.000 0.240 188 T C 0.746 175.503 174.700 0.096 0.000 1.014 188 T CA 0.540 62.686 62.100 0.076 0.000 1.155 188 T CB 0.165 69.058 68.868 0.043 0.000 0.872 188 T HN 0.601 nan 8.240 nan 0.000 0.440 189 R N 0.071 120.555 120.500 -0.027 0.000 2.799 189 R HA 0.627 4.967 4.340 -0.000 0.000 0.270 189 R C -2.335 173.924 176.300 -0.068 0.000 1.010 189 R CA -0.501 55.610 56.100 0.018 0.000 0.916 189 R CB 1.863 32.189 30.300 0.043 0.000 1.228 189 R HN -0.006 nan 8.270 nan 0.000 0.469 190 V N 3.250 123.158 119.914 -0.011 0.000 2.380 190 V HA 0.348 4.468 4.120 -0.000 0.000 0.286 190 V C -0.844 175.157 176.094 -0.155 0.000 1.015 190 V CA -0.789 61.492 62.300 -0.033 0.000 0.834 190 V CB 1.512 33.385 31.823 0.084 0.000 1.009 190 V HN 0.655 nan 8.190 nan 0.000 0.428 191 K N 3.972 124.297 120.400 -0.126 0.000 2.211 191 K HA 0.694 5.014 4.320 -0.000 0.000 0.275 191 K C -0.802 175.686 176.600 -0.187 0.000 1.024 191 K CA -0.569 55.602 56.287 -0.193 0.000 0.887 191 K CB 2.281 34.734 32.500 -0.079 0.000 1.084 191 K HN 0.389 nan 8.250 nan 0.000 0.463 192 V N 4.757 124.489 119.914 -0.304 0.000 2.547 192 V HA 0.418 4.538 4.120 -0.000 0.000 0.299 192 V C -0.062 175.919 176.094 -0.188 0.000 1.040 192 V CA -0.812 61.363 62.300 -0.208 0.000 0.913 192 V CB 1.476 33.173 31.823 -0.211 0.000 0.992 192 V HN 0.652 nan 8.190 nan 0.000 0.449 193 I N 4.309 124.762 120.570 -0.195 0.000 2.411 193 I HA 0.376 4.546 4.170 -0.000 0.000 0.284 193 I C -0.620 175.346 176.117 -0.251 0.000 1.012 193 I CA -0.656 60.520 61.300 -0.206 0.000 1.119 193 I CB 1.940 39.818 38.000 -0.204 0.000 1.261 193 I HN 0.275 nan 8.210 nan 0.000 0.448 194 V N 7.197 126.955 119.914 -0.260 0.000 2.432 194 V HA 0.303 4.423 4.120 -0.000 0.000 0.275 194 V C -0.019 175.831 176.094 -0.406 0.000 1.043 194 V CA -0.523 61.587 62.300 -0.316 0.000 0.925 194 V CB 1.764 33.391 31.823 -0.327 0.000 0.985 194 V HN 0.489 nan 8.190 nan 0.000 0.466 195 L N 5.198 126.227 121.223 -0.323 0.000 2.282 195 L HA 0.535 4.875 4.340 -0.000 0.000 0.288 195 L C -0.449 176.303 176.870 -0.198 0.000 1.033 195 L CA -0.297 54.387 54.840 -0.260 0.000 0.807 195 L CB 0.600 42.564 42.059 -0.159 0.000 1.209 195 L HN 0.618 nan 8.230 nan 0.000 0.423 196 H N 5.687 124.716 119.070 -0.070 0.000 2.643 196 H HA 0.321 4.877 4.556 -0.000 0.000 0.259 196 H C -0.254 175.045 175.328 -0.048 0.000 1.298 196 H CA -0.542 55.475 56.048 -0.052 0.000 1.301 196 H CB 0.284 30.016 29.762 -0.050 0.000 1.422 196 H HN 0.568 nan 8.280 nan 0.000 0.521 197 R N 1.695 122.240 120.500 0.074 0.000 2.505 197 R HA -0.029 4.311 4.340 -0.000 0.000 0.274 197 R C 0.302 176.617 176.300 0.025 0.000 0.955 197 R CA 0.096 56.215 56.100 0.030 0.000 1.109 197 R CB 0.559 30.872 30.300 0.021 0.000 0.890 197 R HN 0.431 nan 8.270 nan 0.000 0.415 198 L N 1.891 123.120 121.223 0.010 0.000 2.453 198 L HA 0.054 4.394 4.340 -0.000 0.000 0.272 198 L C 1.461 178.331 176.870 -0.001 0.000 1.182 198 L CA 0.662 55.504 54.840 0.003 0.000 0.858 198 L CB 0.443 42.502 42.059 0.000 0.000 1.120 198 L HN 1.008 nan 8.230 nan 0.000 0.474 199 G N 1.600 110.396 108.800 -0.006 0.000 2.273 199 G HA2 -0.212 3.748 3.960 -0.000 0.000 0.280 199 G HA3 -0.212 3.748 3.960 -0.000 0.000 0.280 199 G C -0.029 174.864 174.900 -0.011 0.000 1.047 199 G CA -0.122 44.972 45.100 -0.010 0.000 0.869 199 G HN 0.627 nan 8.290 nan 0.000 0.502 200 E N -0.583 119.608 120.200 -0.015 0.000 2.272 200 E HA 0.343 4.692 4.350 -0.000 0.000 0.269 200 E C 0.063 176.641 176.600 -0.036 0.000 0.877 200 E CA -1.107 55.283 56.400 -0.016 0.000 0.755 200 E CB 1.750 31.448 29.700 -0.002 0.000 1.192 200 E HN 0.344 nan 8.360 nan 0.000 0.422 201 K N 2.695 123.075 120.400 -0.035 0.000 2.484 201 K HA 0.083 4.403 4.320 -0.000 0.000 0.280 201 K C -0.022 176.534 176.600 -0.073 0.000 1.013 201 K CA -0.048 56.208 56.287 -0.052 0.000 1.029 201 K CB 0.247 32.726 32.500 -0.034 0.000 0.902 201 K HN 0.453 nan 8.250 nan 0.000 0.481 202 I N 6.370 126.857 120.570 -0.139 0.000 2.556 202 I HA -0.095 4.075 4.170 -0.000 0.000 0.284 202 I C 0.955 177.011 176.117 -0.102 0.000 1.114 202 I CA -0.307 60.856 61.300 -0.229 0.000 1.418 202 I CB 0.597 38.339 38.000 -0.431 0.000 1.394 202 I HN 0.714 nan 8.210 nan 0.000 0.552 203 I N 3.698 124.252 120.570 -0.027 0.000 3.194 203 I HA 0.179 4.348 4.170 -0.000 0.000 0.271 203 I C 0.928 177.071 176.117 0.043 0.000 1.150 203 I CA 0.932 62.239 61.300 0.012 0.000 1.440 203 I CB -0.408 37.609 38.000 0.028 0.000 1.276 203 I HN 0.493 nan 8.210 nan 0.000 0.457 204 E N 1.697 121.956 120.200 0.098 0.000 2.207 204 E HA 0.525 4.875 4.350 -0.000 0.000 0.270 204 E C -0.677 176.033 176.600 0.183 0.000 0.927 204 E CA -0.386 56.083 56.400 0.115 0.000 0.799 204 E CB 3.016 32.777 29.700 0.102 0.000 1.172 204 E HN 0.071 nan 8.360 nan 0.000 0.404 205 K N 0.449 120.928 120.400 0.131 0.000 2.477 205 K HA 0.394 4.714 4.320 -0.000 0.000 0.255 205 K C -0.842 175.822 176.600 0.107 0.000 0.952 205 K CA -0.714 55.658 56.287 0.141 0.000 0.826 205 K CB 1.915 34.474 32.500 0.099 0.000 1.331 205 K HN 0.514 nan 8.250 nan 0.000 0.437 206 c N 0.850 119.512 118.600 0.103 0.000 2.665 206 c HA 0.221 4.790 4.570 -0.000 0.000 0.416 206 c C 1.703 175.853 174.090 0.100 0.000 1.305 206 c CA 1.359 57.757 56.329 0.115 0.000 1.903 206 c CB -0.579 41.997 42.510 0.111 0.000 2.704 206 c HN 1.097 nan 8.230 nan 0.000 0.629 207 G N 1.279 110.141 108.800 0.103 0.000 2.175 207 G HA2 0.077 4.037 3.960 -0.000 0.000 0.265 207 G HA3 0.077 4.037 3.960 -0.000 0.000 0.265 207 G C -0.028 174.896 174.900 0.039 0.000 0.979 207 G CA 0.541 45.673 45.100 0.054 0.000 0.663 207 G HN 1.610 nan 8.290 nan 0.000 0.533 208 A N -1.639 121.213 122.820 0.054 0.000 2.527 208 A HA 1.039 5.358 4.320 -0.000 0.000 0.293 208 A C 1.449 179.068 177.584 0.059 0.000 1.117 208 A CA 1.085 53.150 52.037 0.047 0.000 0.723 208 A CB 0.923 19.951 19.000 0.047 0.000 1.313 208 A HN 2.155 nan 8.150 nan 0.000 0.411 209 G N 0.828 109.659 108.800 0.052 0.000 2.652 209 G HA2 -0.255 3.704 3.960 -0.000 0.000 0.318 209 G HA3 -0.255 3.704 3.960 -0.000 0.000 0.318 209 G C 1.487 176.441 174.900 0.091 0.000 1.295 209 G CA 1.938 47.077 45.100 0.065 0.000 0.999 209 G HN 2.282 nan 8.290 nan 0.000 0.548 210 S N -0.611 115.164 115.700 0.126 0.000 2.423 210 S HA 0.046 4.516 4.470 -0.000 0.000 0.231 210 S C 2.340 177.071 174.600 0.219 0.000 1.014 210 S CA 1.869 60.195 58.200 0.209 0.000 0.965 210 S CB -0.088 63.262 63.200 0.249 0.000 0.785 210 S HN 0.580 nan 8.310 nan 0.000 0.495 211 L N 1.549 122.872 121.223 0.166 0.000 2.083 211 L HA 0.113 4.453 4.340 -0.000 0.000 0.209 211 L C 2.479 179.391 176.870 0.070 0.000 1.083 211 L CA 1.220 56.159 54.840 0.165 0.000 0.752 211 L CB -1.511 40.645 42.059 0.162 0.000 0.899 211 L HN 0.402 nan 8.230 nan 0.000 0.433 212 L N -0.483 120.762 121.223 0.037 0.000 2.093 212 L HA -0.191 4.149 4.340 -0.000 0.000 0.208 212 L C 1.982 178.807 176.870 -0.075 0.000 1.085 212 L CA 1.793 56.612 54.840 -0.036 0.000 0.755 212 L CB -0.617 41.440 42.059 -0.004 0.000 0.904 212 L HN 0.291 nan 8.230 nan 0.000 0.435 213 D N 0.102 120.497 120.400 -0.008 0.000 2.117 213 D HA -0.190 4.450 4.640 -0.000 0.000 0.198 213 D C 2.188 178.416 176.300 -0.120 0.000 0.982 213 D CA 1.048 55.039 54.000 -0.014 0.000 0.828 213 D CB -0.108 40.753 40.800 0.103 0.000 0.967 213 D HN 0.282 nan 8.370 nan 0.000 0.464 214 L N 1.626 122.748 121.223 -0.170 0.000 2.012 214 L HA -0.183 4.157 4.340 -0.000 0.000 0.210 214 L C 2.220 178.920 176.870 -0.283 0.000 1.073 214 L CA 1.895 56.538 54.840 -0.329 0.000 0.748 214 L CB -0.741 41.215 42.059 -0.172 0.000 0.891 214 L HN -0.008 nan 8.230 nan 0.000 0.431 215 E N -0.399 119.493 120.200 -0.512 0.000 2.070 215 E HA -0.310 4.039 4.350 -0.000 0.000 0.197 215 E C 2.128 178.425 176.600 -0.504 0.000 1.004 215 E CA 1.982 57.724 56.400 -1.096 0.000 0.805 215 E CB -0.103 28.909 29.700 -1.147 0.000 0.744 215 E HN 0.568 nan 8.360 nan 0.000 0.451 216 K N 0.014 120.233 120.400 -0.303 0.000 2.026 216 K HA -0.165 4.155 4.320 -0.000 0.000 0.208 216 K C 2.236 178.747 176.600 -0.150 0.000 1.048 216 K CA 1.219 57.398 56.287 -0.181 0.000 0.929 216 K CB -0.309 32.117 32.500 -0.122 0.000 0.713 216 K HN 0.132 nan 8.250 nan 0.000 0.439 217 L N 1.194 122.325 121.223 -0.155 0.000 2.079 217 L HA -0.172 4.168 4.340 -0.000 0.000 0.210 217 L C 2.003 178.815 176.870 -0.097 0.000 1.081 217 L CA 1.545 56.307 54.840 -0.131 0.000 0.752 217 L CB -0.332 41.624 42.059 -0.171 0.000 0.896 217 L HN -0.045 nan 8.230 nan 0.000 0.433 218 V N -0.621 119.263 119.914 -0.051 0.000 2.283 218 V HA -0.251 3.869 4.120 -0.000 0.000 0.243 218 V C 2.507 178.642 176.094 0.069 0.000 1.039 218 V CA 1.796 64.168 62.300 0.119 0.000 1.016 218 V CB -0.546 31.474 31.823 0.329 0.000 0.650 218 V HN 0.417 nan 8.190 nan 0.000 0.449 219 K N 0.263 120.666 120.400 0.004 0.000 2.211 219 K HA -0.139 4.181 4.320 -0.000 0.000 0.204 219 K C 2.248 178.814 176.600 -0.056 0.000 1.047 219 K CA 1.336 57.630 56.287 0.013 0.000 0.935 219 K CB -0.372 32.119 32.500 -0.015 0.000 0.728 219 K HN 0.485 nan 8.250 nan 0.000 0.452 220 A N 2.041 124.786 122.820 -0.125 0.000 1.877 220 A HA -0.176 4.144 4.320 -0.000 0.000 0.216 220 A C 1.638 178.958 177.584 -0.440 0.000 1.186 220 A CA 1.403 53.309 52.037 -0.218 0.000 0.620 220 A CB -0.240 18.654 19.000 -0.176 0.000 0.822 220 A HN 0.186 nan 8.150 nan 0.000 0.443 221 K N -0.914 119.239 120.400 -0.412 0.000 2.589 221 K HA 0.013 4.333 4.320 -0.000 0.000 0.192 221 K C -0.671 175.371 176.600 -0.929 0.000 1.029 221 K CA 0.609 56.501 56.287 -0.658 0.000 1.031 221 K CB -0.428 31.752 32.500 -0.533 0.000 0.821 221 K HN 0.767 nan 8.250 nan 0.000 0.502 222 H N -1.225 117.558 119.070 -0.478 0.000 2.882 222 H HA -0.151 4.405 4.556 -0.000 0.000 0.314 222 H C -0.845 174.298 175.328 -0.308 0.000 1.270 222 H CA -0.225 55.615 56.048 -0.347 0.000 1.165 222 H CB -1.671 27.919 29.762 -0.287 0.000 1.436 222 H HN 0.046 nan 8.280 nan 0.000 0.431 223 F N -0.152 119.878 119.950 0.133 0.000 2.579 223 F HA 0.708 5.235 4.527 -0.000 0.000 0.324 223 F C 0.704 176.582 175.800 0.130 0.000 1.058 223 F CA -0.462 57.606 58.000 0.113 0.000 0.944 223 F CB 1.065 40.125 39.000 0.100 0.000 1.245 223 F HN 0.182 nan 8.300 nan 0.000 0.477 224 A N 1.377 124.396 122.820 0.330 0.000 2.296 224 A HA 0.642 4.962 4.320 -0.000 0.000 0.264 224 A C -1.485 176.287 177.584 0.313 0.000 1.097 224 A CA -0.154 52.031 52.037 0.245 0.000 0.811 224 A CB 0.299 19.396 19.000 0.162 0.000 1.072 224 A HN 0.681 nan 8.150 nan 0.000 0.495 225 F N 0.033 120.041 119.950 0.096 0.000 2.581 225 F HA 0.530 5.057 4.527 -0.000 0.000 0.311 225 F C -1.383 174.454 175.800 0.062 0.000 1.113 225 F CA -0.655 57.395 58.000 0.084 0.000 0.935 225 F CB 1.864 40.911 39.000 0.079 0.000 1.232 225 F HN 0.571 nan 8.300 nan 0.000 0.445 226 D N 3.613 123.720 120.400 -0.489 0.000 2.477 226 D HA 0.567 5.207 4.640 -0.000 0.000 0.234 226 D C -1.555 174.427 176.300 -0.530 0.000 1.048 226 D CA -0.090 53.737 54.000 -0.288 0.000 0.959 226 D CB 2.272 42.978 40.800 -0.157 0.000 1.408 226 D HN 0.706 nan 8.370 nan 0.000 0.496 227 c N 1.040 119.521 118.600 -0.198 0.000 3.046 227 c HA 0.630 5.200 4.570 -0.000 0.000 0.388 227 c C -1.756 172.296 174.090 -0.063 0.000 1.041 227 c CA -0.344 55.895 56.329 -0.151 0.000 1.241 227 c CB 0.150 42.673 42.510 0.022 0.000 1.638 227 c HN 0.464 nan 8.230 nan 0.000 0.539 228 V N 2.624 122.485 119.914 -0.089 0.000 2.925 228 V HA 0.754 4.873 4.120 -0.000 0.000 0.311 228 V C -0.944 175.077 176.094 -0.122 0.000 1.104 228 V CA -0.524 61.730 62.300 -0.075 0.000 0.954 228 V CB 1.927 33.708 31.823 -0.070 0.000 1.022 228 V HN 0.867 nan 8.190 nan 0.000 0.427 229 E N 2.233 122.368 120.200 -0.109 0.000 2.145 229 E HA 0.466 4.816 4.350 -0.000 0.000 0.270 229 E C -0.819 175.682 176.600 -0.165 0.000 0.906 229 E CA -0.873 55.408 56.400 -0.199 0.000 0.761 229 E CB 1.022 30.672 29.700 -0.083 0.000 1.116 229 E HN 0.792 nan 8.360 nan 0.000 0.408 230 N N 2.679 121.237 118.700 -0.237 0.000 2.669 230 N HA -0.120 4.619 4.740 -0.000 0.000 0.266 230 N C -2.507 172.903 175.510 -0.168 0.000 1.024 230 N CA 0.371 53.309 53.050 -0.187 0.000 0.766 230 N CB -1.055 37.364 38.487 -0.113 0.000 0.898 230 N HN 0.434 nan 8.380 nan 0.000 0.548 231 P HA -0.008 nan 4.420 nan 0.000 0.268 231 P C 0.872 178.080 177.300 -0.154 0.000 1.205 231 P CA -0.033 62.990 63.100 -0.128 0.000 0.771 231 P CB 0.800 32.439 31.700 -0.101 0.000 0.858 232 R N 2.497 122.917 120.500 -0.134 0.000 2.113 232 R HA -0.227 4.113 4.340 -0.000 0.000 0.244 232 R C 2.214 178.458 176.300 -0.094 0.000 1.142 232 R CA 2.166 58.131 56.100 -0.226 0.000 0.953 232 R CB -1.293 28.929 30.300 -0.130 0.000 0.860 232 R HN 0.573 nan 8.270 nan 0.000 0.438 233 A N 0.744 123.620 122.820 0.093 0.000 1.892 233 A HA -0.168 4.152 4.320 -0.000 0.000 0.218 233 A C 2.434 180.098 177.584 0.132 0.000 1.188 233 A CA 1.915 54.098 52.037 0.243 0.000 0.631 233 A CB -0.609 18.604 19.000 0.355 0.000 0.822 233 A HN 0.160 nan 8.150 nan 0.000 0.447 234 V N -0.372 119.454 119.914 -0.147 0.000 2.379 234 V HA -0.175 3.945 4.120 -0.000 0.000 0.245 234 V C 2.454 178.456 176.094 -0.153 0.000 1.044 234 V CA 1.687 63.813 62.300 -0.290 0.000 1.036 234 V CB -0.784 30.710 31.823 -0.548 0.000 0.664 234 V HN 0.620 nan 8.190 nan 0.000 0.453 235 L N 0.059 121.161 121.223 -0.201 0.000 2.013 235 L HA -0.190 4.149 4.340 -0.000 0.000 0.212 235 L C 2.206 178.995 176.870 -0.133 0.000 1.073 235 L CA 2.256 56.966 54.840 -0.216 0.000 0.753 235 L CB -0.980 40.867 42.059 -0.353 0.000 0.890 235 L HN 0.249 nan 8.230 nan 0.000 0.432 236 F N -0.949 118.994 119.950 -0.012 0.000 2.202 236 F HA -0.208 4.319 4.527 -0.000 0.000 0.301 236 F C 2.265 178.071 175.800 0.009 0.000 1.082 236 F CA 1.209 59.212 58.000 0.005 0.000 1.313 236 F CB -0.983 38.028 39.000 0.018 0.000 1.024 236 F HN 0.134 nan 8.300 nan 0.000 0.495 237 L N -0.354 120.978 121.223 0.181 0.000 2.046 237 L HA -0.179 4.161 4.340 -0.000 0.000 0.208 237 L C 2.266 179.180 176.870 0.073 0.000 1.077 237 L CA 1.571 56.483 54.840 0.121 0.000 0.747 237 L CB -0.930 41.193 42.059 0.106 0.000 0.896 237 L HN 0.086 nan 8.230 nan 0.000 0.432 238 L N -2.053 119.190 121.223 0.033 0.000 2.046 238 L HA -0.294 4.045 4.340 -0.000 0.000 0.208 238 L C 2.612 179.502 176.870 0.034 0.000 1.077 238 L CA 1.275 56.123 54.840 0.014 0.000 0.747 238 L CB -0.960 41.089 42.059 -0.018 0.000 0.896 238 L HN 0.326 nan 8.230 nan 0.000 0.432 239 c N -1.028 117.606 118.600 0.056 0.000 2.413 239 c HA -0.180 4.389 4.570 -0.000 0.000 0.277 239 c C 3.336 177.470 174.090 0.074 0.000 1.265 239 c CA 1.269 57.643 56.329 0.075 0.000 1.752 239 c CB -0.764 41.828 42.510 0.137 0.000 1.998 239 c HN 0.570 nan 8.230 nan 0.000 0.489 240 S N 0.436 116.185 115.700 0.082 0.000 2.370 240 S HA -0.193 4.277 4.470 -0.000 0.000 0.226 240 S C 1.460 176.084 174.600 0.039 0.000 1.033 240 S CA 1.769 60.005 58.200 0.059 0.000 1.011 240 S CB -0.396 62.839 63.200 0.058 0.000 0.852 240 S HN 0.596 nan 8.310 nan 0.000 0.457 241 D N 0.744 121.165 120.400 0.034 0.000 2.355 241 D HA 0.054 4.693 4.640 -0.000 0.000 0.218 241 D C 0.547 176.858 176.300 0.019 0.000 1.004 241 D CA 0.421 54.435 54.000 0.023 0.000 0.880 241 D CB -0.173 40.638 40.800 0.019 0.000 0.911 241 D HN 0.542 nan 8.370 nan 0.000 0.528 242 N N 0.108 118.822 118.700 0.023 0.000 2.824 242 N HA 0.075 4.815 4.740 -0.000 0.000 0.224 242 N C -2.451 173.074 175.510 0.025 0.000 1.418 242 N CA -1.124 51.937 53.050 0.019 0.000 0.743 242 N CB 1.431 39.926 38.487 0.014 0.000 1.395 242 N HN -0.300 nan 8.380 nan 0.000 0.548 243 P HA -0.030 nan 4.420 nan 0.000 0.217 243 P C 0.624 177.941 177.300 0.028 0.000 1.150 243 P CA 1.170 64.290 63.100 0.034 0.000 0.832 243 P CB 0.264 31.980 31.700 0.027 0.000 0.787 244 N N -0.433 118.279 118.700 0.019 0.000 2.396 244 N HA 0.029 4.768 4.740 -0.000 0.000 0.180 244 N C 0.572 176.090 175.510 0.013 0.000 1.028 244 N CA 0.426 53.485 53.050 0.015 0.000 0.893 244 N CB -0.890 37.603 38.487 0.010 0.000 0.967 244 N HN 0.059 nan 8.380 nan 0.000 0.440 245 A N 1.010 123.838 122.820 0.013 0.000 2.616 245 A HA -0.135 4.185 4.320 -0.000 0.000 0.234 245 A C 1.661 179.249 177.584 0.008 0.000 1.024 245 A CA 0.066 52.108 52.037 0.008 0.000 0.758 245 A CB 0.232 19.237 19.000 0.008 0.000 0.939 245 A HN 0.146 nan 8.150 nan 0.000 0.510 246 R N 1.417 121.918 120.500 0.002 0.000 2.105 246 R HA -0.152 4.188 4.340 -0.000 0.000 0.239 246 R C 1.262 177.561 176.300 -0.002 0.000 1.135 246 R CA 2.257 58.357 56.100 0.000 0.000 0.967 246 R CB -0.472 29.825 30.300 -0.004 0.000 0.861 246 R HN 0.900 nan 8.270 nan 0.000 0.442 247 E N -1.396 118.799 120.200 -0.008 0.000 2.515 247 E HA -0.073 4.277 4.350 -0.000 0.000 0.201 247 E C 1.295 177.884 176.600 -0.019 0.000 1.071 247 E CA 0.624 57.013 56.400 -0.018 0.000 0.880 247 E CB -0.104 29.580 29.700 -0.027 0.000 0.828 247 E HN 0.286 nan 8.360 nan 0.000 0.540 248 c N 0.700 119.303 118.600 0.005 0.000 3.038 248 c HA 0.243 4.813 4.570 -0.000 0.000 0.279 248 c C 0.508 174.631 174.090 0.054 0.000 1.276 248 c CA -0.773 55.576 56.329 0.034 0.000 1.697 248 c CB -0.810 41.733 42.510 0.054 0.000 2.032 248 c HN 0.242 nan 8.230 nan 0.000 0.636 249 R N 1.587 122.107 120.500 0.033 0.000 2.504 249 R HA 0.191 4.531 4.340 -0.000 0.000 0.291 249 R C -0.493 175.837 176.300 0.051 0.000 0.974 249 R CA 0.469 56.590 56.100 0.035 0.000 1.077 249 R CB 0.227 30.539 30.300 0.021 0.000 0.926 249 R HN 0.459 nan 8.270 nan 0.000 0.407 250 L N 2.972 124.228 121.223 0.055 0.000 2.349 250 L HA 0.220 4.560 4.340 -0.000 0.000 0.275 250 L C 1.135 178.032 176.870 0.045 0.000 1.115 250 L CA -0.325 54.554 54.840 0.064 0.000 0.820 250 L CB 1.036 43.127 42.059 0.054 0.000 1.135 250 L HN 0.737 nan 8.230 nan 0.000 0.445 251 A N 0.000 122.850 122.820 0.049 0.000 2.254 251 A HA 0.000 4.320 4.320 -0.000 0.000 0.244 251 A CA 0.000 52.058 52.037 0.035 0.000 0.836 251 A CB 0.000 19.023 19.000 0.038 0.000 0.831 251 A HN 0.000 nan 8.150 nan 0.000 0.486