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 1r12_1_A 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 0.000 176.149 176.117 0.053 0.000 1.063 1 I CA 0.000 61.327 61.300 0.044 0.000 1.566 1 I CB 0.000 38.066 38.000 0.111 0.000 1.214 2 V N 7.648 127.596 119.914 0.055 0.000 2.432 2 V HA 0.426 4.545 4.120 -0.003 0.000 0.271 2 V C -1.887 174.260 176.094 0.088 0.000 1.046 2 V CA -0.967 61.367 62.300 0.056 0.000 0.945 2 V CB 0.785 32.633 31.823 0.041 0.000 0.992 2 V HN 0.564 nan 8.190 nan 0.000 0.471 3 P HA 0.225 nan 4.420 nan 0.000 0.276 3 P C -0.180 177.207 177.300 0.146 0.000 1.261 3 P CA -0.402 62.793 63.100 0.158 0.000 0.800 3 P CB 0.476 32.293 31.700 0.195 0.000 1.066 4 T N 1.962 116.629 114.554 0.189 0.000 2.888 4 T HA 0.121 4.470 4.350 -0.003 0.000 0.301 4 T C 0.793 175.585 174.700 0.154 0.000 1.001 4 T CA -0.022 62.176 62.100 0.163 0.000 1.147 4 T CB -0.081 68.905 68.868 0.196 0.000 0.931 4 T HN 0.243 nan 8.240 nan 0.000 0.541 5 R N 2.105 122.668 120.500 0.104 0.000 2.641 5 R HA 0.133 4.472 4.340 -0.003 0.000 0.269 5 R C 0.521 176.876 176.300 0.092 0.000 1.074 5 R CA -0.345 55.806 56.100 0.086 0.000 1.133 5 R CB 0.221 30.552 30.300 0.052 0.000 1.029 5 R HN 0.735 nan 8.270 nan 0.000 0.488 6 E N 0.927 121.179 120.200 0.087 0.000 2.297 6 E HA -0.247 4.101 4.350 -0.003 0.000 0.228 6 E C 0.598 177.230 176.600 0.054 0.000 1.213 6 E CA 0.043 56.477 56.400 0.056 0.000 0.712 6 E CB -0.838 28.871 29.700 0.016 0.000 1.202 6 E HN 0.435 nan 8.360 nan 0.000 0.376 7 L N 0.802 122.120 121.223 0.158 0.000 2.013 7 L HA -0.221 4.117 4.340 -0.003 0.000 0.212 7 L C 2.348 179.165 176.870 -0.088 0.000 1.073 7 L CA 2.751 57.698 54.840 0.179 0.000 0.753 7 L CB -0.272 42.059 42.059 0.453 0.000 0.890 7 L HN 0.394 nan 8.230 nan 0.000 0.432 8 E N -0.996 118.943 120.200 -0.434 0.000 2.077 8 E HA -0.247 4.101 4.350 -0.003 0.000 0.193 8 E C 1.881 178.122 176.600 -0.598 0.000 0.989 8 E CA 1.289 56.923 56.400 -1.277 0.000 0.800 8 E CB -0.049 28.796 29.700 -1.424 0.000 0.746 8 E HN 0.558 nan 8.360 nan 0.000 0.452 9 N N 0.197 118.714 118.700 -0.305 0.000 2.120 9 N HA -0.138 4.600 4.740 -0.003 0.000 0.188 9 N C 1.878 177.346 175.510 -0.070 0.000 1.024 9 N CA 1.128 54.082 53.050 -0.160 0.000 0.852 9 N CB -0.326 38.105 38.487 -0.093 0.000 1.003 9 N HN 0.065 nan 8.380 nan 0.000 0.424 10 V N 0.924 120.818 119.914 -0.032 0.000 2.307 10 V HA -0.188 3.930 4.120 -0.003 0.000 0.245 10 V C 2.011 178.139 176.094 0.056 0.000 1.045 10 V CA 1.240 63.552 62.300 0.019 0.000 1.024 10 V CB -0.652 31.195 31.823 0.040 0.000 0.651 10 V HN 0.155 nan 8.190 nan 0.000 0.449 11 F N 0.585 120.456 119.950 -0.132 0.000 2.069 11 F HA -0.198 4.328 4.527 -0.003 0.000 0.298 11 F C 2.055 177.818 175.800 -0.062 0.000 1.113 11 F CA 1.769 59.704 58.000 -0.109 0.000 1.214 11 F CB -0.372 38.574 39.000 -0.089 0.000 0.978 11 F HN 0.023 nan 8.300 nan 0.000 0.474 12 L N -0.243 121.134 121.223 0.257 0.000 2.083 12 L HA -0.130 4.209 4.340 -0.003 0.000 0.209 12 L C 2.760 179.672 176.870 0.070 0.000 1.083 12 L CA 1.262 56.200 54.840 0.163 0.000 0.752 12 L CB -1.501 40.569 42.059 0.018 0.000 0.899 12 L HN 0.362 nan 8.230 nan 0.000 0.433 13 G N -0.435 108.390 108.800 0.042 0.000 2.394 13 G HA2 -0.194 3.764 3.960 -0.003 0.000 0.215 13 G HA3 -0.194 3.764 3.960 -0.003 0.000 0.215 13 G C 1.756 176.704 174.900 0.080 0.000 1.165 13 G CA 0.232 45.359 45.100 0.046 0.000 0.784 13 G HN 0.233 nan 8.290 nan 0.000 0.535 14 R N -0.710 119.841 120.500 0.084 0.000 2.096 14 R HA -0.058 4.281 4.340 -0.003 0.000 0.235 14 R C 2.597 179.010 176.300 0.189 0.000 1.127 14 R CA 1.156 57.375 56.100 0.199 0.000 0.968 14 R CB -0.770 29.607 30.300 0.129 0.000 0.861 14 R HN 0.423 nan 8.270 nan 0.000 0.440 15 c N 0.996 119.605 118.600 0.015 0.000 2.429 15 c HA -0.099 4.470 4.570 -0.003 0.000 0.277 15 c C 2.573 176.708 174.090 0.075 0.000 1.262 15 c CA 0.970 57.286 56.329 -0.023 0.000 1.733 15 c CB -0.481 41.978 42.510 -0.085 0.000 2.010 15 c HN 0.293 nan 8.230 nan 0.000 0.483 16 K N 1.151 121.598 120.400 0.079 0.000 2.062 16 K HA -0.098 4.220 4.320 -0.003 0.000 0.205 16 K C 1.756 178.403 176.600 0.079 0.000 1.051 16 K CA 2.229 58.561 56.287 0.075 0.000 0.941 16 K CB -0.792 31.743 32.500 0.058 0.000 0.719 16 K HN 0.539 nan 8.250 nan 0.000 0.440 17 D N -0.821 119.637 120.400 0.096 0.000 2.123 17 D HA -0.220 4.419 4.640 -0.003 0.000 0.196 17 D C 1.833 178.156 176.300 0.039 0.000 0.992 17 D CA 1.198 55.247 54.000 0.081 0.000 0.833 17 D CB -0.288 40.599 40.800 0.144 0.000 0.954 17 D HN 0.314 nan 8.370 nan 0.000 0.455 18 Y N 1.412 121.656 120.300 -0.094 0.000 2.114 18 Y HA -0.126 4.423 4.550 -0.002 0.000 0.284 18 Y C 2.326 178.166 175.900 -0.100 0.000 1.143 18 Y CA 2.335 60.303 58.100 -0.221 0.000 1.135 18 Y CB -0.508 37.776 38.460 -0.293 0.000 0.980 18 Y HN 0.049 nan 8.280 nan 0.000 0.499 19 E N -0.166 120.174 120.200 0.233 0.000 2.065 19 E HA -0.240 4.108 4.350 -0.003 0.000 0.201 19 E C 1.825 178.455 176.600 0.050 0.000 1.016 19 E CA 2.079 58.574 56.400 0.157 0.000 0.818 19 E CB -0.224 29.543 29.700 0.111 0.000 0.749 19 E HN 0.477 nan 8.360 nan 0.000 0.453 20 I N 0.337 120.917 120.570 0.017 0.000 2.852 20 I HA -0.067 4.101 4.170 -0.003 0.000 0.264 20 I C 2.304 178.389 176.117 -0.055 0.000 1.179 20 I CA 1.483 62.776 61.300 -0.011 0.000 1.480 20 I CB -0.493 37.507 38.000 -0.000 0.000 1.111 20 I HN 0.310 nan 8.210 nan 0.000 0.441 21 T N -2.537 111.958 114.554 -0.099 0.000 3.009 21 T HA 0.249 4.597 4.350 -0.003 0.000 0.267 21 T C 0.759 175.302 174.700 -0.262 0.000 0.942 21 T CA -0.359 61.654 62.100 -0.145 0.000 0.883 21 T CB 0.633 69.437 68.868 -0.106 0.000 1.192 21 T HN -0.093 nan 8.240 nan 0.000 0.524 22 R N 0.964 121.211 120.500 -0.421 0.000 2.532 22 R HA 0.435 4.773 4.340 -0.003 0.000 0.295 22 R C -0.496 175.415 176.300 -0.648 0.000 0.968 22 R CA -0.865 54.816 56.100 -0.698 0.000 0.916 22 R CB 0.128 29.844 30.300 -0.973 0.000 1.124 22 R HN 0.409 nan 8.270 nan 0.000 0.463 23 Y N 0.221 120.288 120.300 -0.389 0.000 3.721 23 Y HA -0.292 4.257 4.550 -0.002 0.000 0.218 23 Y C 1.413 177.201 175.900 -0.187 0.000 1.188 23 Y CA 0.180 58.126 58.100 -0.258 0.000 1.607 23 Y CB -2.082 36.217 38.460 -0.269 0.000 1.496 23 Y HN 0.562 nan 8.280 nan 0.000 0.626 24 L N -0.219 120.935 121.223 -0.115 0.000 2.127 24 L HA -0.228 4.110 4.340 -0.003 0.000 0.211 24 L C 1.504 178.363 176.870 -0.019 0.000 1.089 24 L CA 1.816 56.619 54.840 -0.062 0.000 0.757 24 L CB -0.191 41.821 42.059 -0.078 0.000 0.899 24 L HN 0.323 nan 8.230 nan 0.000 0.434 25 D N -1.361 119.028 120.400 -0.018 0.000 2.462 25 D HA 0.225 4.863 4.640 -0.003 0.000 0.221 25 D C 1.603 177.913 176.300 0.017 0.000 1.173 25 D CA 0.268 54.266 54.000 -0.003 0.000 0.831 25 D CB 0.929 41.718 40.800 -0.017 0.000 1.001 25 D HN 0.336 nan 8.370 nan 0.000 0.499 26 I N -0.662 119.938 120.570 0.050 0.000 3.565 26 I HA 0.126 4.294 4.170 -0.003 0.000 0.287 26 I C 0.497 176.663 176.117 0.080 0.000 1.193 26 I CA 0.414 61.761 61.300 0.078 0.000 1.402 26 I CB 0.835 38.928 38.000 0.154 0.000 1.284 26 I HN -0.214 nan 8.210 nan 0.000 0.454 27 L N 1.774 123.059 121.223 0.103 0.000 2.370 27 L HA 0.485 4.823 4.340 -0.003 0.000 0.266 27 L C -2.495 174.435 176.870 0.099 0.000 1.002 27 L CA -1.817 53.080 54.840 0.096 0.000 0.818 27 L CB 2.179 44.306 42.059 0.114 0.000 1.325 27 L HN -0.176 nan 8.230 nan 0.000 0.418 28 P HA 0.220 nan 4.420 nan 0.000 0.274 28 P C -1.086 176.279 177.300 0.108 0.000 1.246 28 P CA -0.638 62.508 63.100 0.077 0.000 0.795 28 P CB 0.664 32.398 31.700 0.057 0.000 1.006 29 R N 0.254 120.808 120.500 0.090 0.000 2.615 29 R HA 0.382 4.720 4.340 -0.003 0.000 0.270 29 R C -0.236 176.108 176.300 0.074 0.000 1.081 29 R CA -0.848 55.314 56.100 0.104 0.000 1.154 29 R CB -0.021 30.325 30.300 0.077 0.000 1.063 29 R HN 0.281 nan 8.270 nan 0.000 0.519 30 V N 3.263 123.214 119.914 0.062 0.000 2.567 30 V HA 0.210 4.328 4.120 -0.003 0.000 0.289 30 V C 1.661 177.776 176.094 0.034 0.000 1.049 30 V CA -0.354 61.963 62.300 0.029 0.000 0.969 30 V CB 1.546 33.364 31.823 -0.009 0.000 0.995 30 V HN 0.674 nan 8.190 nan 0.000 0.471 31 R N 1.481 121.998 120.500 0.029 0.000 2.090 31 R HA 0.005 4.343 4.340 -0.003 0.000 0.228 31 R C 0.896 177.220 176.300 0.039 0.000 1.110 31 R CA 0.598 56.718 56.100 0.033 0.000 0.973 31 R CB -0.081 30.237 30.300 0.029 0.000 0.869 31 R HN 0.661 nan 8.270 nan 0.000 0.440 32 S N 1.112 116.836 115.700 0.039 0.000 2.562 32 S HA -0.026 4.442 4.470 -0.003 0.000 0.281 32 S C -0.178 174.465 174.600 0.073 0.000 1.333 32 S CA -0.500 57.734 58.200 0.056 0.000 1.052 32 S CB 0.962 64.199 63.200 0.062 0.000 0.884 32 S HN 0.156 nan 8.310 nan 0.000 0.506 33 D N 0.467 120.917 120.400 0.083 0.000 2.368 33 D HA 0.088 4.726 4.640 -0.003 0.000 0.240 33 D C 0.915 177.298 176.300 0.138 0.000 1.169 33 D CA -0.343 53.714 54.000 0.094 0.000 0.906 33 D CB 0.597 41.448 40.800 0.085 0.000 1.187 33 D HN 0.471 nan 8.370 nan 0.000 0.435 34 c N 0.902 119.589 118.600 0.145 0.000 2.413 34 c HA -0.148 4.420 4.570 -0.003 0.000 0.277 34 c C 2.778 177.048 174.090 0.300 0.000 1.265 34 c CA 1.240 57.701 56.329 0.220 0.000 1.752 34 c CB -1.493 41.122 42.510 0.175 0.000 1.998 34 c HN 0.800 nan 8.230 nan 0.000 0.489 35 S N 1.784 117.609 115.700 0.208 0.000 2.382 35 S HA -0.093 4.376 4.470 -0.003 0.000 0.228 35 S C 1.968 176.705 174.600 0.229 0.000 1.027 35 S CA 1.375 59.702 58.200 0.211 0.000 0.991 35 S CB -0.544 62.733 63.200 0.128 0.000 0.823 35 S HN 0.634 nan 8.310 nan 0.000 0.469 36 A N 1.897 124.828 122.820 0.184 0.000 1.930 36 A HA 0.218 4.537 4.320 -0.003 0.000 0.217 36 A C 2.292 180.000 177.584 0.207 0.000 1.175 36 A CA 1.177 53.309 52.037 0.157 0.000 0.627 36 A CB -0.773 18.297 19.000 0.116 0.000 0.815 36 A HN 0.522 nan 8.150 nan 0.000 0.443 37 L N -1.599 119.802 121.223 0.297 0.000 2.056 37 L HA -0.187 4.151 4.340 -0.003 0.000 0.207 37 L C 2.607 179.740 176.870 0.440 0.000 1.078 37 L CA 1.393 56.505 54.840 0.453 0.000 0.749 37 L CB -0.522 41.867 42.059 0.550 0.000 0.901 37 L HN 0.792 nan 8.230 nan 0.000 0.433 38 W N 1.880 123.269 121.300 0.149 0.000 2.355 38 W HA -0.232 4.427 4.660 -0.002 0.000 0.309 38 W C 2.231 178.682 176.519 -0.114 0.000 1.206 38 W CA 1.580 58.718 57.345 -0.346 0.000 1.284 38 W CB -0.089 29.166 29.460 -0.342 0.000 1.145 38 W HN 0.105 nan 8.180 nan 0.000 0.502 39 K N 0.029 120.352 120.400 -0.129 0.000 2.063 39 K HA -0.220 4.098 4.320 -0.003 0.000 0.208 39 K C 1.511 178.004 176.600 -0.177 0.000 1.048 39 K CA 2.065 58.249 56.287 -0.172 0.000 0.928 39 K CB -0.435 32.068 32.500 0.005 0.000 0.713 39 K HN 0.042 nan 8.250 nan 0.000 0.442 40 D N 0.322 120.708 120.400 -0.024 0.000 2.097 40 D HA -0.159 4.479 4.640 -0.003 0.000 0.195 40 D C 1.681 177.959 176.300 -0.037 0.000 0.989 40 D CA 0.909 54.942 54.000 0.056 0.000 0.827 40 D CB -0.303 40.657 40.800 0.267 0.000 0.966 40 D HN 0.085 nan 8.370 nan 0.000 0.456 41 F N 0.623 120.369 119.950 -0.340 0.000 2.102 41 F HA -0.189 4.337 4.527 -0.002 0.000 0.298 41 F C 2.109 177.539 175.800 -0.616 0.000 1.105 41 F CA 1.056 58.648 58.000 -0.679 0.000 1.239 41 F CB -0.476 37.846 39.000 -1.130 0.000 0.991 41 F HN -0.118 nan 8.300 nan 0.000 0.474 42 F N 1.319 120.581 119.950 -1.147 0.000 2.234 42 F HA -0.093 4.432 4.527 -0.003 0.000 0.299 42 F C 2.447 177.610 175.800 -1.062 0.000 1.087 42 F CA 1.832 58.983 58.000 -1.414 0.000 1.340 42 F CB -0.575 37.487 39.000 -1.562 0.000 1.031 42 F HN -0.027 nan 8.300 nan 0.000 0.500 43 K N 0.202 120.206 120.400 -0.660 0.000 2.148 43 K HA -0.085 4.233 4.320 -0.003 0.000 0.204 43 K C 2.193 178.475 176.600 -0.530 0.000 1.050 43 K CA 0.960 56.950 56.287 -0.495 0.000 0.942 43 K CB -0.281 32.074 32.500 -0.242 0.000 0.724 43 K HN 0.282 nan 8.250 nan 0.000 0.446 44 A N 0.957 123.454 122.820 -0.539 0.000 1.902 44 A HA -0.144 4.174 4.320 -0.003 0.000 0.217 44 A C 1.798 179.014 177.584 -0.615 0.000 1.181 44 A CA 1.656 53.371 52.037 -0.537 0.000 0.623 44 A CB -0.555 18.088 19.000 -0.594 0.000 0.818 44 A HN 0.606 nan 8.150 nan 0.000 0.443 45 F N -0.359 119.137 119.950 -0.758 0.000 2.724 45 F HA 0.336 4.861 4.527 -0.003 0.000 0.306 45 F C 0.846 176.362 175.800 -0.474 0.000 1.100 45 F CA -0.063 57.614 58.000 -0.538 0.000 1.255 45 F CB -0.541 38.262 39.000 -0.329 0.000 1.072 45 F HN 0.086 nan 8.300 nan 0.000 0.589 46 S N 0.133 114.943 115.700 -1.483 0.000 2.585 46 S HA 0.293 4.761 4.470 -0.003 0.000 0.273 46 S C -0.033 174.260 174.600 -0.512 0.000 1.339 46 S CA -0.261 57.177 58.200 -1.270 0.000 1.028 46 S CB 0.059 62.005 63.200 -2.089 0.000 0.906 46 S HN 0.370 nan 8.310 nan 0.000 0.528 47 F N -0.985 118.789 119.950 -0.294 0.000 3.093 47 F HA -0.161 4.365 4.527 -0.003 0.000 0.287 47 F C 0.325 176.057 175.800 -0.112 0.000 0.882 47 F CA 1.043 58.957 58.000 -0.144 0.000 1.063 47 F CB -1.887 37.024 39.000 -0.148 0.000 1.097 47 F HN 0.660 nan 8.300 nan 0.000 0.604 48 K N -0.039 120.351 120.400 -0.016 0.000 2.422 48 K HA 0.314 4.632 4.320 -0.003 0.000 0.251 48 K C -0.107 176.515 176.600 0.037 0.000 0.933 48 K CA -1.155 55.139 56.287 0.012 0.000 0.798 48 K CB 1.782 34.269 32.500 -0.021 0.000 1.238 48 K HN 0.027 nan 8.250 nan 0.000 0.428 49 N N 2.692 121.417 118.700 0.042 0.000 2.492 49 N HA 0.037 4.775 4.740 -0.003 0.000 0.262 49 N C -1.905 173.650 175.510 0.074 0.000 1.202 49 N CA -1.213 51.865 53.050 0.047 0.000 0.926 49 N CB 1.025 39.532 38.487 0.034 0.000 1.078 49 N HN 0.227 nan 8.380 nan 0.000 0.454 50 P HA -0.068 nan 4.420 nan 0.000 0.217 50 P C 0.965 178.356 177.300 0.150 0.000 1.148 50 P CA 1.088 64.294 63.100 0.178 0.000 0.828 50 P CB 0.191 32.043 31.700 0.254 0.000 0.783 51 c N -1.092 117.564 118.600 0.093 0.000 2.491 51 c HA -0.002 4.566 4.570 -0.003 0.000 0.277 51 c C 1.711 175.843 174.090 0.071 0.000 1.455 51 c CA 0.600 56.979 56.329 0.083 0.000 1.758 51 c CB -1.655 40.884 42.510 0.049 0.000 1.745 51 c HN 0.290 nan 8.230 nan 0.000 0.558 52 D N 0.315 120.753 120.400 0.064 0.000 2.360 52 D HA 0.170 4.808 4.640 -0.003 0.000 0.210 52 D C 0.804 177.133 176.300 0.049 0.000 1.047 52 D CA 0.198 54.227 54.000 0.047 0.000 0.854 52 D CB 0.053 40.872 40.800 0.032 0.000 0.936 52 D HN 0.442 nan 8.370 nan 0.000 0.514 53 L N 1.434 122.699 121.223 0.071 0.000 2.473 53 L HA 0.128 4.466 4.340 -0.003 0.000 0.268 53 L C 0.564 177.483 176.870 0.083 0.000 1.215 53 L CA 0.191 55.074 54.840 0.072 0.000 0.823 53 L CB 0.318 42.451 42.059 0.124 0.000 1.099 53 L HN 0.017 nan 8.230 nan 0.000 0.483 54 D N -0.235 120.215 120.400 0.083 0.000 2.759 54 D HA 0.149 4.787 4.640 -0.003 0.000 0.321 54 D C 0.197 176.557 176.300 0.099 0.000 1.267 54 D CA -0.809 53.240 54.000 0.083 0.000 0.933 54 D CB 0.673 41.506 40.800 0.054 0.000 1.431 54 D HN 0.180 nan 8.370 nan 0.000 0.504 55 L N 0.285 121.554 121.223 0.077 0.000 2.187 55 L HA 0.179 4.517 4.340 -0.003 0.000 0.213 55 L C 1.953 178.869 176.870 0.077 0.000 1.100 55 L CA 2.462 57.339 54.840 0.062 0.000 0.765 55 L CB -0.781 41.305 42.059 0.045 0.000 0.904 55 L HN 0.747 nan 8.230 nan 0.000 0.437 56 G N -2.914 105.927 108.800 0.069 0.000 2.985 56 G HA2 -0.053 3.905 3.960 -0.003 0.000 0.209 56 G HA3 -0.053 3.905 3.960 -0.003 0.000 0.209 56 G C 1.481 176.429 174.900 0.079 0.000 1.165 56 G CA 0.547 45.688 45.100 0.069 0.000 0.776 56 G HN 0.396 nan 8.290 nan 0.000 0.541 57 S N 0.183 115.926 115.700 0.072 0.000 2.370 57 S HA -0.126 4.343 4.470 -0.003 0.000 0.226 57 S C 1.511 176.074 174.600 -0.062 0.000 1.033 57 S CA 0.987 59.157 58.200 -0.050 0.000 1.011 57 S CB -0.330 62.784 63.200 -0.144 0.000 0.852 57 S HN 0.548 nan 8.310 nan 0.000 0.457 58 Y N 1.074 121.502 120.300 0.214 0.000 2.485 58 Y HA 0.320 4.868 4.550 -0.003 0.000 0.260 58 Y C 1.804 177.942 175.900 0.397 0.000 1.173 58 Y CA -0.456 57.852 58.100 0.348 0.000 1.252 58 Y CB -0.027 38.773 38.460 0.568 0.000 1.123 58 Y HN 0.100 nan 8.280 nan 0.000 0.524 59 K N 0.768 121.382 120.400 0.357 0.000 2.044 59 K HA -0.228 4.090 4.320 -0.003 0.000 0.210 59 K C 0.890 177.626 176.600 0.227 0.000 1.049 59 K CA 2.282 58.727 56.287 0.264 0.000 0.927 59 K CB -0.002 32.578 32.500 0.133 0.000 0.713 59 K HN 0.245 nan 8.250 nan 0.000 0.443 60 D N -0.116 120.391 120.400 0.177 0.000 2.178 60 D HA -0.139 4.499 4.640 -0.003 0.000 0.202 60 D C 1.579 177.965 176.300 0.143 0.000 0.974 60 D CA 0.687 54.764 54.000 0.129 0.000 0.841 60 D CB -0.273 40.579 40.800 0.087 0.000 0.953 60 D HN 0.236 nan 8.370 nan 0.000 0.478 61 F N 0.712 120.710 119.950 0.080 0.000 2.102 61 F HA -0.162 4.364 4.527 -0.003 0.000 0.298 61 F C 1.847 177.598 175.800 -0.082 0.000 1.105 61 F CA 1.147 59.154 58.000 0.012 0.000 1.239 61 F CB -0.505 38.532 39.000 0.061 0.000 0.991 61 F HN -0.180 nan 8.300 nan 0.000 0.474 62 F N 0.623 120.476 119.950 -0.162 0.000 2.234 62 F HA -0.127 4.399 4.527 -0.003 0.000 0.299 62 F C 2.554 178.244 175.800 -0.184 0.000 1.087 62 F CA 1.769 59.597 58.000 -0.286 0.000 1.340 62 F CB -1.337 37.593 39.000 -0.118 0.000 1.031 62 F HN -0.103 nan 8.300 nan 0.000 0.500 63 T N -1.077 113.514 114.554 0.061 0.000 2.746 63 T HA -0.167 4.181 4.350 -0.003 0.000 0.267 63 T C 2.219 176.906 174.700 -0.023 0.000 1.039 63 T CA 1.765 63.887 62.100 0.035 0.000 1.142 63 T CB -0.373 68.523 68.868 0.047 0.000 0.866 63 T HN 0.174 nan 8.240 nan 0.000 0.444 64 S N 1.239 116.893 115.700 -0.077 0.000 2.406 64 S HA 0.109 4.577 4.470 -0.003 0.000 0.228 64 S C 2.316 176.835 174.600 -0.136 0.000 1.020 64 S CA 0.775 58.930 58.200 -0.075 0.000 0.965 64 S CB -0.233 62.943 63.200 -0.040 0.000 0.798 64 S HN 0.568 nan 8.310 nan 0.000 0.488 65 A N 0.447 123.084 122.820 -0.305 0.000 2.251 65 A HA 0.233 4.551 4.320 -0.003 0.000 0.209 65 A C 0.977 178.472 177.584 -0.150 0.000 1.187 65 A CA 0.008 51.854 52.037 -0.318 0.000 0.823 65 A CB -0.111 18.460 19.000 -0.714 0.000 0.846 65 A HN 0.363 nan 8.150 nan 0.000 0.486 66 Q N 1.112 120.876 119.800 -0.059 0.000 2.304 66 Q HA 0.347 4.686 4.340 -0.003 0.000 0.260 66 Q C -0.471 175.550 176.000 0.036 0.000 0.965 66 Q CA 0.479 56.301 55.803 0.033 0.000 0.898 66 Q CB 0.338 29.127 28.738 0.085 0.000 1.196 66 Q HN 0.585 nan 8.270 nan 0.000 0.402 67 Q N 2.276 122.110 119.800 0.057 0.000 2.235 67 Q HA 0.320 4.659 4.340 -0.003 0.000 0.256 67 Q C -0.792 175.245 176.000 0.061 0.000 0.951 67 Q CA -0.693 55.144 55.803 0.057 0.000 0.890 67 Q CB 1.616 30.396 28.738 0.069 0.000 1.279 67 Q HN 0.589 nan 8.270 nan 0.000 0.444 68 Q N 1.295 121.123 119.800 0.046 0.000 2.352 68 Q HA 0.252 4.591 4.340 -0.003 0.000 0.260 68 Q C -0.852 175.166 176.000 0.030 0.000 0.976 68 Q CA 0.173 55.994 55.803 0.031 0.000 0.881 68 Q CB 0.650 29.402 28.738 0.023 0.000 1.235 68 Q HN 0.389 nan 8.270 nan 0.000 0.419 69 L N 4.286 125.515 121.223 0.009 0.000 2.325 69 L HA 0.495 4.834 4.340 -0.003 0.000 0.278 69 L C -1.986 174.877 176.870 -0.012 0.000 1.023 69 L CA -2.399 52.441 54.840 0.000 0.000 0.811 69 L CB 1.140 43.170 42.059 -0.048 0.000 1.249 69 L HN 0.478 nan 8.230 nan 0.000 0.431 70 P HA 0.039 nan 4.420 nan 0.000 0.267 70 P C -0.964 176.323 177.300 -0.021 0.000 1.205 70 P CA -0.384 62.711 63.100 -0.008 0.000 0.765 70 P CB 0.299 31.999 31.700 -0.001 0.000 0.828 71 K N 2.703 123.091 120.400 -0.019 0.000 2.485 71 K HA -0.025 4.294 4.320 -0.003 0.000 0.277 71 K C 0.320 176.908 176.600 -0.020 0.000 0.990 71 K CA -0.295 55.979 56.287 -0.021 0.000 0.994 71 K CB -0.134 32.358 32.500 -0.014 0.000 0.906 71 K HN 0.328 nan 8.250 nan 0.000 0.488 72 N N 0.831 119.521 118.700 -0.016 0.000 2.900 72 N HA -0.149 4.589 4.740 -0.003 0.000 0.240 72 N C -0.241 175.283 175.510 0.024 0.000 0.953 72 N CA 1.270 54.321 53.050 0.001 0.000 0.950 72 N CB -0.624 37.861 38.487 -0.004 0.000 1.102 72 N HN 0.682 nan 8.380 nan 0.000 0.593 73 K N 0.200 120.607 120.400 0.013 0.000 2.355 73 K HA 0.268 4.587 4.320 -0.003 0.000 0.198 73 K C 0.427 177.092 176.600 0.108 0.000 1.039 73 K CA 0.063 56.385 56.287 0.059 0.000 1.075 73 K CB 0.959 33.459 32.500 0.000 0.000 0.870 73 K HN 0.018 nan 8.250 nan 0.000 0.540 74 V N 2.871 122.766 119.914 -0.031 0.000 2.637 74 V HA 0.146 4.265 4.120 -0.003 0.000 0.296 74 V C 0.250 176.185 176.094 -0.265 0.000 1.046 74 V CA 0.084 62.269 62.300 -0.191 0.000 1.066 74 V CB 0.845 32.401 31.823 -0.445 0.000 0.968 74 V HN 0.209 nan 8.190 nan 0.000 0.483 75 M N 5.500 124.936 119.600 -0.273 0.000 2.464 75 M HA 0.656 5.134 4.480 -0.003 0.000 0.308 75 M C -1.966 174.162 176.300 -0.286 0.000 1.127 75 M CA -0.339 54.779 55.300 -0.302 0.000 0.913 75 M CB 1.908 34.346 32.600 -0.269 0.000 1.689 75 M HN 0.443 nan 8.290 nan 0.000 0.445 76 F N 3.268 123.362 119.950 0.239 0.000 2.556 76 F HA 0.803 5.328 4.527 -0.003 0.000 0.327 76 F C -0.693 175.299 175.800 0.320 0.000 1.059 76 F CA -0.416 57.760 58.000 0.294 0.000 0.953 76 F CB 1.519 40.703 39.000 0.308 0.000 1.227 76 F HN 0.635 nan 8.300 nan 0.000 0.478 77 W N -0.541 121.015 121.300 0.427 0.000 3.083 77 W HA 0.782 5.441 4.660 -0.001 0.000 0.333 77 W C -1.936 174.735 176.519 0.252 0.000 1.217 77 W CA -1.347 56.110 57.345 0.187 0.000 1.170 77 W CB 1.500 30.975 29.460 0.025 0.000 1.437 77 W HN 0.375 nan 8.180 nan 0.000 0.557 78 S N 0.514 116.376 115.700 0.271 0.000 2.689 78 S HA 0.502 4.971 4.470 -0.003 0.000 0.274 78 S C 0.414 175.152 174.600 0.231 0.000 1.176 78 S CA 0.133 58.445 58.200 0.187 0.000 1.014 78 S CB 1.042 64.348 63.200 0.178 0.000 1.071 78 S HN 1.571 nan 8.310 nan 0.000 0.478 79 G N 1.538 110.538 108.800 0.332 0.000 2.184 79 G HA2 -0.264 3.694 3.960 -0.003 0.000 0.264 79 G HA3 -0.264 3.694 3.960 -0.003 0.000 0.264 79 G C 0.381 175.404 174.900 0.205 0.000 0.975 79 G CA 0.547 45.785 45.100 0.231 0.000 0.642 79 G HN 1.705 nan 8.290 nan 0.000 0.536 80 V N -3.343 116.731 119.914 0.267 0.000 2.724 80 V HA 0.586 4.704 4.120 -0.003 0.000 0.341 80 V C 1.169 177.281 176.094 0.031 0.000 1.254 80 V CA -0.005 62.368 62.300 0.120 0.000 1.261 80 V CB -0.426 31.423 31.823 0.043 0.000 1.445 80 V HN 0.351 nan 8.190 nan 0.000 0.652 81 Y N 1.820 121.998 120.300 -0.204 0.000 2.081 81 Y HA -0.219 4.329 4.550 -0.003 0.000 0.280 81 Y C 2.083 177.811 175.900 -0.287 0.000 1.163 81 Y CA 2.641 60.341 58.100 -0.666 0.000 1.135 81 Y CB 0.125 38.111 38.460 -0.789 0.000 0.970 81 Y HN 0.444 nan 8.280 nan 0.000 0.498 82 D N -0.240 120.204 120.400 0.073 0.000 2.117 82 D HA -0.142 4.497 4.640 -0.003 0.000 0.198 82 D C 1.939 178.232 176.300 -0.013 0.000 0.982 82 D CA 1.676 55.711 54.000 0.058 0.000 0.828 82 D CB -0.194 40.643 40.800 0.063 0.000 0.967 82 D HN 0.485 nan 8.370 nan 0.000 0.464 83 E N 1.068 121.251 120.200 -0.029 0.000 2.072 83 E HA -0.051 4.297 4.350 -0.003 0.000 0.191 83 E C 2.070 178.640 176.600 -0.049 0.000 0.985 83 E CA 1.058 57.438 56.400 -0.033 0.000 0.801 83 E CB -0.276 29.394 29.700 -0.050 0.000 0.750 83 E HN 0.209 nan 8.360 nan 0.000 0.452 84 A N 0.483 123.225 122.820 -0.130 0.000 1.902 84 A HA -0.214 4.104 4.320 -0.003 0.000 0.217 84 A C 1.666 179.073 177.584 -0.294 0.000 1.181 84 A CA 1.801 53.722 52.037 -0.194 0.000 0.623 84 A CB -0.756 18.084 19.000 -0.267 0.000 0.818 84 A HN 0.285 nan 8.150 nan 0.000 0.443 85 H N -0.179 118.681 119.070 -0.351 0.000 2.428 85 H HA -0.032 4.523 4.556 -0.003 0.000 0.296 85 H C 1.477 176.747 175.328 -0.096 0.000 1.062 85 H CA 1.385 57.258 56.048 -0.292 0.000 1.350 85 H CB 0.031 29.482 29.762 -0.519 0.000 1.403 85 H HN 0.428 nan 8.280 nan 0.000 0.533 86 D N -0.419 120.004 120.400 0.039 0.000 2.117 86 D HA -0.168 4.470 4.640 -0.003 0.000 0.198 86 D C 1.771 178.144 176.300 0.121 0.000 0.982 86 D CA 0.897 54.942 54.000 0.075 0.000 0.828 86 D CB -0.378 40.466 40.800 0.073 0.000 0.967 86 D HN 0.363 nan 8.370 nan 0.000 0.464 87 Y N 1.583 121.873 120.300 -0.017 0.000 2.263 87 Y HA -0.018 4.530 4.550 -0.003 0.000 0.292 87 Y C 2.199 178.152 175.900 0.087 0.000 1.130 87 Y CA 1.043 59.160 58.100 0.028 0.000 1.179 87 Y CB -0.371 38.093 38.460 0.008 0.000 0.998 87 Y HN -0.070 nan 8.280 nan 0.000 0.532 88 A N 0.185 123.031 122.820 0.043 0.000 2.015 88 A HA -0.177 4.141 4.320 -0.003 0.000 0.219 88 A C 1.213 178.798 177.584 0.001 0.000 1.163 88 A CA 1.078 53.144 52.037 0.048 0.000 0.646 88 A CB -0.816 18.177 19.000 -0.011 0.000 0.806 88 A HN 0.686 nan 8.150 nan 0.000 0.448 89 N N -0.818 117.888 118.700 0.011 0.000 2.708 89 N HA -0.181 4.557 4.740 -0.003 0.000 0.255 89 N C -0.379 175.161 175.510 0.049 0.000 1.046 89 N CA 0.505 53.566 53.050 0.017 0.000 0.715 89 N CB -1.467 37.001 38.487 -0.032 0.000 0.895 89 N HN 0.463 nan 8.380 nan 0.000 0.545 90 T N -0.851 113.768 114.554 0.109 0.000 3.795 90 T HA -0.156 4.192 4.350 -0.003 0.000 0.370 90 T C 1.296 176.151 174.700 0.259 0.000 0.761 90 T CA 1.780 63.997 62.100 0.195 0.000 1.923 90 T CB -1.935 66.985 68.868 0.088 0.000 1.795 90 T HN 1.403 nan 8.240 nan 0.000 0.762 91 G N 0.096 109.026 108.800 0.218 0.000 2.199 91 G HA2 -0.372 3.586 3.960 -0.003 0.000 0.254 91 G HA3 -0.372 3.586 3.960 -0.003 0.000 0.254 91 G C 0.862 175.811 174.900 0.080 0.000 0.982 91 G CA 0.786 46.003 45.100 0.196 0.000 0.632 91 G HN 0.652 nan 8.290 nan 0.000 0.529 92 R N 0.070 120.585 120.500 0.025 0.000 2.093 92 R HA 0.227 4.566 4.340 -0.003 0.000 0.224 92 R C 2.443 178.672 176.300 -0.119 0.000 1.101 92 R CA 1.538 57.614 56.100 -0.040 0.000 0.979 92 R CB -0.131 30.140 30.300 -0.048 0.000 0.877 92 R HN 0.439 nan 8.270 nan 0.000 0.441 93 K N -1.326 118.973 120.400 -0.168 0.000 2.240 93 K HA 0.096 4.414 4.320 -0.003 0.000 0.202 93 K C -0.445 175.847 176.600 -0.513 0.000 1.053 93 K CA 0.638 56.699 56.287 -0.378 0.000 0.973 93 K CB 0.525 32.744 32.500 -0.469 0.000 0.924 93 K HN -0.070 nan 8.250 nan 0.000 0.477 94 Y N -0.119 120.107 120.300 -0.124 0.000 2.609 94 Y HA 0.365 4.913 4.550 -0.003 0.000 0.342 94 Y C -0.360 175.513 175.900 -0.044 0.000 1.058 94 Y CA -1.355 56.692 58.100 -0.088 0.000 1.055 94 Y CB 1.320 39.720 38.460 -0.100 0.000 1.292 94 Y HN -0.179 nan 8.280 nan 0.000 0.476 95 I N 1.728 122.400 120.570 0.169 0.000 2.428 95 I HA 0.376 4.545 4.170 -0.003 0.000 0.296 95 I C 0.316 176.520 176.117 0.146 0.000 0.985 95 I CA -0.448 60.928 61.300 0.127 0.000 1.260 95 I CB 1.260 39.337 38.000 0.128 0.000 1.389 95 I HN 0.750 nan 8.210 nan 0.000 0.484 96 T N 2.295 116.908 114.554 0.098 0.000 2.940 96 T HA 0.391 4.739 4.350 -0.003 0.000 0.288 96 T C 0.845 175.512 174.700 -0.055 0.000 1.045 96 T CA -0.729 61.413 62.100 0.069 0.000 1.018 96 T CB 1.677 70.502 68.868 -0.072 0.000 1.151 96 T HN 0.344 nan 8.240 nan 0.000 0.529 97 L N 0.722 121.744 121.223 -0.334 0.000 2.079 97 L HA 0.021 4.359 4.340 -0.003 0.000 0.210 97 L C 2.130 179.010 176.870 0.016 0.000 1.081 97 L CA 1.962 56.478 54.840 -0.539 0.000 0.752 97 L CB -1.111 40.729 42.059 -0.365 0.000 0.896 97 L HN 0.780 nan 8.230 nan 0.000 0.433 98 E N -0.224 120.094 120.200 0.197 0.000 2.409 98 E HA -0.133 4.215 4.350 -0.003 0.000 0.198 98 E C 1.557 178.321 176.600 0.274 0.000 1.024 98 E CA 0.927 57.494 56.400 0.278 0.000 0.861 98 E CB -0.296 29.565 29.700 0.269 0.000 0.788 98 E HN 0.584 nan 8.360 nan 0.000 0.521 99 D N -0.029 120.443 120.400 0.119 0.000 2.333 99 D HA -0.031 4.607 4.640 -0.003 0.000 0.208 99 D C 0.738 176.879 176.300 -0.265 0.000 0.984 99 D CA 0.602 54.491 54.000 -0.184 0.000 0.873 99 D CB -0.032 40.564 40.800 -0.339 0.000 0.935 99 D HN 0.246 nan 8.370 nan 0.000 0.521 100 T N -0.958 113.586 114.554 -0.017 0.000 2.828 100 T HA 0.116 4.464 4.350 -0.003 0.000 0.290 100 T C 1.413 176.066 174.700 -0.079 0.000 1.019 100 T CA -0.713 61.395 62.100 0.013 0.000 1.031 100 T CB 1.584 70.503 68.868 0.086 0.000 1.001 100 T HN -0.155 nan 8.240 nan 0.000 0.531 101 L N 1.904 122.925 121.223 -0.336 0.000 2.017 101 L HA 0.103 4.441 4.340 -0.003 0.000 0.208 101 L C -0.615 176.099 176.870 -0.260 0.000 1.073 101 L CA 1.759 56.163 54.840 -0.727 0.000 0.745 101 L CB -1.384 40.252 42.059 -0.705 0.000 0.894 101 L HN 0.601 nan 8.230 nan 0.000 0.432 102 P HA -0.081 nan 4.420 nan 0.000 0.217 102 P C 1.669 179.131 177.300 0.271 0.000 1.151 102 P CA 1.908 65.073 63.100 0.108 0.000 0.828 102 P CB -0.362 31.403 31.700 0.108 0.000 0.788 103 G N -0.819 108.174 108.800 0.320 0.000 2.418 103 G HA2 -0.294 3.664 3.960 -0.003 0.000 0.217 103 G HA3 -0.294 3.664 3.960 -0.003 0.000 0.217 103 G C 1.655 176.831 174.900 0.460 0.000 1.158 103 G CA 0.524 45.938 45.100 0.523 0.000 0.771 103 G HN 0.219 nan 8.290 nan 0.000 0.545 104 Y N 0.922 121.335 120.300 0.189 0.000 2.200 104 Y HA 0.009 4.557 4.550 -0.004 0.000 0.290 104 Y C 2.874 178.841 175.900 0.111 0.000 1.137 104 Y CA 1.657 59.877 58.100 0.200 0.000 1.163 104 Y CB -0.088 38.550 38.460 0.298 0.000 0.988 104 Y HN 0.130 nan 8.280 nan 0.000 0.518 105 M N -0.890 118.812 119.600 0.169 0.000 2.159 105 M HA -0.180 4.299 4.480 -0.003 0.000 0.263 105 M C 1.115 177.354 176.300 -0.101 0.000 1.063 105 M CA 1.189 56.434 55.300 -0.091 0.000 1.110 105 M CB -0.137 32.174 32.600 -0.481 0.000 1.374 105 M HN 0.220 nan 8.290 nan 0.000 0.411 106 L N -0.554 120.691 121.223 0.037 0.000 2.640 106 L HA 0.169 4.508 4.340 -0.003 0.000 0.230 106 L C 0.435 177.561 176.870 0.426 0.000 1.123 106 L CA 0.117 55.001 54.840 0.074 0.000 0.900 106 L CB -1.506 40.428 42.059 -0.208 0.000 1.146 106 L HN 0.210 nan 8.230 nan 0.000 0.484 107 N N 0.940 119.885 118.700 0.408 0.000 2.359 107 N HA -0.117 4.621 4.740 -0.003 0.000 0.261 107 N C 0.972 176.588 175.510 0.177 0.000 1.267 107 N CA 0.897 54.142 53.050 0.325 0.000 0.864 107 N CB 0.437 39.012 38.487 0.147 0.000 1.063 107 N HN 0.138 nan 8.380 nan 0.000 0.474 108 S N -0.105 115.683 115.700 0.146 0.000 2.981 108 S HA -0.217 4.251 4.470 -0.003 0.000 0.274 108 S C 0.319 175.004 174.600 0.140 0.000 1.297 108 S CA 0.633 58.873 58.200 0.067 0.000 1.266 108 S CB -1.681 61.511 63.200 -0.013 0.000 1.542 108 S HN 0.547 nan 8.310 nan 0.000 0.674 109 L N 1.014 122.396 121.223 0.266 0.000 2.439 109 L HA 0.617 4.956 4.340 -0.003 0.000 0.259 109 L C 0.378 177.466 176.870 0.363 0.000 1.129 109 L CA -0.607 54.418 54.840 0.308 0.000 0.803 109 L CB 0.774 43.028 42.059 0.325 0.000 1.161 109 L HN 0.032 nan 8.230 nan 0.000 0.462 110 V N 0.516 120.629 119.914 0.331 0.000 2.638 110 V HA 0.508 4.626 4.120 -0.003 0.000 0.306 110 V C -1.018 175.283 176.094 0.346 0.000 1.052 110 V CA -0.438 61.965 62.300 0.172 0.000 0.885 110 V CB 1.611 33.508 31.823 0.122 0.000 0.999 110 V HN 0.893 nan 8.190 nan 0.000 0.424 111 W N 3.832 125.126 121.300 -0.011 0.000 3.025 111 W HA 0.818 5.476 4.660 -0.003 0.000 0.343 111 W C -1.193 175.355 176.519 0.049 0.000 1.246 111 W CA -1.134 56.222 57.345 0.019 0.000 1.178 111 W CB 1.171 30.561 29.460 -0.118 0.000 1.463 111 W HN 0.816 nan 8.180 nan 0.000 0.578 112 c N 0.693 119.490 118.600 0.328 0.000 3.113 112 c HA 0.900 5.468 4.570 -0.003 0.000 0.376 112 c C 0.405 174.789 174.090 0.491 0.000 1.077 112 c CA -0.072 56.452 56.329 0.325 0.000 1.253 112 c CB 1.107 43.827 42.510 0.350 0.000 1.637 112 c HN 1.383 nan 8.230 nan 0.000 0.535 113 G N 1.646 110.757 108.800 0.518 0.000 2.547 113 G HA2 0.669 4.627 3.960 -0.003 0.000 0.291 113 G HA3 0.669 4.627 3.960 -0.003 0.000 0.291 113 G C -0.870 174.127 174.900 0.161 0.000 1.211 113 G CA -0.201 45.130 45.100 0.385 0.000 0.950 113 G HN 1.263 nan 8.290 nan 0.000 0.504 114 Q N -1.547 118.270 119.800 0.028 0.000 2.511 114 Q HA 0.448 4.786 4.340 -0.003 0.000 0.289 114 Q C 0.219 176.197 176.000 -0.038 0.000 1.021 114 Q CA -1.047 54.759 55.803 0.005 0.000 0.785 114 Q CB 1.882 30.624 28.738 0.007 0.000 1.472 114 Q HN 0.400 nan 8.270 nan 0.000 0.411 115 R N -0.069 120.453 120.500 0.037 0.000 2.153 115 R HA 0.177 4.516 4.340 -0.003 0.000 0.218 115 R C 0.491 176.914 176.300 0.206 0.000 1.072 115 R CA 1.068 57.245 56.100 0.128 0.000 0.990 115 R CB 0.159 30.520 30.300 0.102 0.000 0.889 115 R HN 0.648 nan 8.270 nan 0.000 0.452 116 A N 1.314 124.204 122.820 0.117 0.000 2.304 116 A HA 0.190 4.509 4.320 -0.003 0.000 0.271 116 A C -0.364 177.320 177.584 0.166 0.000 1.091 116 A CA -0.511 51.618 52.037 0.153 0.000 0.812 116 A CB 0.196 19.247 19.000 0.084 0.000 1.056 116 A HN 0.301 nan 8.150 nan 0.000 0.489 117 N N 1.323 120.177 118.700 0.256 0.000 2.353 117 N HA 0.085 4.823 4.740 -0.003 0.000 0.248 117 N C -1.808 173.771 175.510 0.115 0.000 1.240 117 N CA -0.539 52.665 53.050 0.256 0.000 0.862 117 N CB 0.611 39.234 38.487 0.227 0.000 1.086 117 N HN 0.456 nan 8.380 nan 0.000 0.453 118 P HA 0.145 nan 4.420 nan 0.000 0.253 118 P C 0.450 177.751 177.300 0.001 0.000 1.459 118 P CA 0.161 63.399 63.100 0.231 0.000 0.908 118 P CB 0.226 32.120 31.700 0.323 0.000 1.470 119 G N 0.121 108.628 108.800 -0.489 0.000 2.176 119 G HA2 -0.235 3.723 3.960 -0.003 0.000 0.253 119 G HA3 -0.235 3.723 3.960 -0.003 0.000 0.253 119 G C -0.177 174.549 174.900 -0.290 0.000 0.979 119 G CA 0.185 44.544 45.100 -1.235 0.000 0.641 119 G HN 0.524 nan 8.290 nan 0.000 0.530 120 F N -1.265 118.583 119.950 -0.171 0.000 2.741 120 F HA 0.774 5.300 4.527 -0.003 0.000 0.313 120 F C -1.335 174.537 175.800 0.120 0.000 1.153 120 F CA -2.618 55.437 58.000 0.091 0.000 0.931 120 F CB 0.906 40.134 39.000 0.380 0.000 1.335 120 F HN 0.009 nan 8.300 nan 0.000 0.460 121 N N 1.023 119.709 118.700 -0.023 0.000 2.354 121 N HA 0.271 5.010 4.740 -0.003 0.000 0.287 121 N C -0.846 174.551 175.510 -0.188 0.000 1.016 121 N CA -0.201 52.737 53.050 -0.186 0.000 0.871 121 N CB 2.101 40.563 38.487 -0.041 0.000 1.299 121 N HN 0.929 nan 8.380 nan 0.000 0.482 122 E N 1.733 121.757 120.200 -0.293 0.000 2.501 122 E HA 0.151 4.499 4.350 -0.003 0.000 0.200 122 E C 0.319 176.893 176.600 -0.043 0.000 1.016 122 E CA 0.208 56.530 56.400 -0.129 0.000 0.921 122 E CB 0.707 30.308 29.700 -0.164 0.000 1.034 122 E HN 0.511 nan 8.360 nan 0.000 0.468 123 K N -0.414 119.959 120.400 -0.045 0.000 2.403 123 K HA 0.202 4.520 4.320 -0.003 0.000 0.199 123 K C -0.085 176.514 176.600 -0.001 0.000 1.199 123 K CA 0.144 56.420 56.287 -0.019 0.000 0.924 123 K CB 1.940 34.421 32.500 -0.032 0.000 1.137 123 K HN -0.117 nan 8.250 nan 0.000 0.510 124 V N 0.680 120.592 119.914 -0.004 0.000 3.000 124 V HA 0.378 4.497 4.120 -0.003 0.000 0.300 124 V C -1.906 174.185 176.094 -0.005 0.000 1.251 124 V CA -0.753 61.546 62.300 -0.002 0.000 0.972 124 V CB 1.827 33.639 31.823 -0.018 0.000 1.065 124 V HN 0.214 nan 8.190 nan 0.000 0.431 125 c N 6.688 125.278 118.600 -0.017 0.000 2.712 125 c HA 0.715 5.283 4.570 -0.003 0.000 0.308 125 c C -2.557 171.406 174.090 -0.211 0.000 1.201 125 c CA -0.975 55.307 56.329 -0.077 0.000 1.554 125 c CB 2.306 44.829 42.510 0.023 0.000 2.117 125 c HN 0.827 nan 8.230 nan 0.000 0.480 126 P HA 0.089 nan 4.420 nan 0.000 0.275 126 P C -0.801 176.150 177.300 -0.582 0.000 1.228 126 P CA 0.209 63.087 63.100 -0.370 0.000 0.786 126 P CB 0.568 32.068 31.700 -0.333 0.000 0.927 127 D N 1.461 121.671 120.400 -0.317 0.000 2.458 127 D HA -0.028 4.610 4.640 -0.003 0.000 0.243 127 D C 0.436 176.563 176.300 -0.288 0.000 1.146 127 D CA 0.018 53.891 54.000 -0.211 0.000 0.877 127 D CB 0.242 41.000 40.800 -0.071 0.000 1.176 127 D HN 0.180 nan 8.370 nan 0.000 0.461 128 F N 2.558 122.502 119.950 -0.011 0.000 2.748 128 F HA -0.021 4.504 4.527 -0.003 0.000 0.299 128 F C 2.311 178.118 175.800 0.012 0.000 1.154 128 F CA 0.218 58.215 58.000 -0.005 0.000 1.446 128 F CB -0.180 38.809 39.000 -0.019 0.000 1.112 128 F HN 0.485 nan 8.300 nan 0.000 0.584 129 K N -0.417 120.062 120.400 0.133 0.000 2.211 129 K HA -0.203 4.115 4.320 -0.003 0.000 0.204 129 K C 1.951 178.590 176.600 0.066 0.000 1.047 129 K CA 1.822 58.166 56.287 0.096 0.000 0.935 129 K CB -0.989 31.549 32.500 0.064 0.000 0.728 129 K HN 0.187 nan 8.250 nan 0.000 0.452 130 T N 0.174 114.748 114.554 0.033 0.000 3.007 130 T HA -0.015 4.333 4.350 -0.003 0.000 0.270 130 T C 0.606 175.326 174.700 0.034 0.000 1.107 130 T CA 0.299 62.409 62.100 0.017 0.000 1.118 130 T CB -0.434 68.422 68.868 -0.020 0.000 0.889 130 T HN 0.373 nan 8.240 nan 0.000 0.506 131 c N 3.454 122.094 118.600 0.067 0.000 2.520 131 c HA 0.504 5.073 4.570 -0.003 0.000 0.376 131 c C -1.802 172.340 174.090 0.086 0.000 1.268 131 c CA -1.574 54.806 56.329 0.086 0.000 2.414 131 c CB 1.001 43.599 42.510 0.147 0.000 2.521 131 c HN 0.452 nan 8.230 nan 0.000 0.618 132 P HA 0.050 nan 4.420 nan 0.000 0.274 132 P C 0.759 178.111 177.300 0.086 0.000 1.237 132 P CA 0.167 63.307 63.100 0.068 0.000 0.793 132 P CB 0.588 32.322 31.700 0.055 0.000 0.977 133 V N 1.611 121.571 119.914 0.077 0.000 2.392 133 V HA -0.257 3.861 4.120 -0.003 0.000 0.249 133 V C 2.464 178.619 176.094 0.102 0.000 1.059 133 V CA 2.528 64.882 62.300 0.091 0.000 1.051 133 V CB -1.084 30.779 31.823 0.068 0.000 0.658 133 V HN 0.676 nan 8.190 nan 0.000 0.455 134 Q N 0.162 120.014 119.800 0.086 0.000 2.364 134 Q HA -0.042 4.296 4.340 -0.003 0.000 0.207 134 Q C 1.912 177.976 176.000 0.107 0.000 0.970 134 Q CA 1.925 57.784 55.803 0.093 0.000 0.888 134 Q CB -0.486 28.296 28.738 0.073 0.000 0.951 134 Q HN 0.653 nan 8.270 nan 0.000 0.469 135 A N 1.389 124.277 122.820 0.112 0.000 1.956 135 A HA 0.071 4.389 4.320 -0.003 0.000 0.212 135 A C 2.218 179.889 177.584 0.144 0.000 1.188 135 A CA 0.364 52.480 52.037 0.132 0.000 0.675 135 A CB -0.128 18.949 19.000 0.129 0.000 0.845 135 A HN 0.266 nan 8.150 nan 0.000 0.455 136 R N 0.147 120.735 120.500 0.146 0.000 2.096 136 R HA -0.092 4.246 4.340 -0.003 0.000 0.235 136 R C 1.036 177.434 176.300 0.162 0.000 1.127 136 R CA 1.569 57.757 56.100 0.145 0.000 0.968 136 R CB -0.167 30.231 30.300 0.164 0.000 0.861 136 R HN 0.597 nan 8.270 nan 0.000 0.440 137 E N -0.007 120.302 120.200 0.182 0.000 2.463 137 E HA 0.027 4.376 4.350 -0.003 0.000 0.193 137 E C 1.290 177.950 176.600 0.100 0.000 1.041 137 E CA -0.180 56.343 56.400 0.205 0.000 0.879 137 E CB 0.560 30.336 29.700 0.127 0.000 0.997 137 E HN 0.108 nan 8.360 nan 0.000 0.478 138 S N 0.605 116.393 115.700 0.146 0.000 2.368 138 S HA -0.245 4.223 4.470 -0.003 0.000 0.226 138 S C 1.616 176.338 174.600 0.203 0.000 1.044 138 S CA 1.403 59.724 58.200 0.202 0.000 1.062 138 S CB -0.154 63.244 63.200 0.330 0.000 0.931 138 S HN 0.437 nan 8.310 nan 0.000 0.440 139 F N 0.134 120.079 119.950 -0.008 0.000 2.053 139 F HA 0.089 4.614 4.527 -0.003 0.000 0.292 139 F C 1.834 177.486 175.800 -0.247 0.000 1.125 139 F CA 1.607 59.402 58.000 -0.342 0.000 1.193 139 F CB -0.722 37.892 39.000 -0.645 0.000 0.996 139 F HN 0.304 nan 8.300 nan 0.000 0.470 140 W N 0.357 121.755 121.300 0.162 0.000 2.465 140 W HA 0.060 4.718 4.660 -0.003 0.000 0.268 140 W C 2.521 179.040 176.519 -0.000 0.000 1.242 140 W CA 0.883 58.300 57.345 0.120 0.000 1.248 140 W CB -0.967 28.673 29.460 0.301 0.000 1.118 140 W HN 0.163 nan 8.180 nan 0.000 0.587 141 G N 0.109 108.856 108.800 -0.089 0.000 2.404 141 G HA2 -0.278 3.680 3.960 -0.003 0.000 0.215 141 G HA3 -0.278 3.680 3.960 -0.003 0.000 0.215 141 G C 1.391 175.771 174.900 -0.867 0.000 1.174 141 G CA 1.174 45.632 45.100 -1.070 0.000 0.780 141 G HN 0.096 nan 8.290 nan 0.000 0.537 142 M N 1.618 120.854 119.600 -0.607 0.000 2.159 142 M HA 0.221 4.699 4.480 -0.003 0.000 0.263 142 M C 2.606 178.311 176.300 -0.992 0.000 1.063 142 M CA 1.334 56.279 55.300 -0.592 0.000 1.110 142 M CB -0.459 31.931 32.600 -0.349 0.000 1.374 142 M HN 0.232 nan 8.290 nan 0.000 0.411 143 A N -1.283 120.798 122.820 -1.231 0.000 1.877 143 A HA -0.143 4.175 4.320 -0.003 0.000 0.216 143 A C 2.280 179.655 177.584 -0.348 0.000 1.186 143 A CA 2.241 53.567 52.037 -1.185 0.000 0.620 143 A CB -1.155 17.496 19.000 -0.583 0.000 0.822 143 A HN 0.547 nan 8.150 nan 0.000 0.443 144 S N 0.159 115.795 115.700 -0.106 0.000 2.368 144 S HA -0.121 4.347 4.470 -0.003 0.000 0.225 144 S C 2.318 176.997 174.600 0.132 0.000 1.030 144 S CA 1.492 59.791 58.200 0.165 0.000 0.999 144 S CB -0.315 63.053 63.200 0.280 0.000 0.844 144 S HN 0.655 nan 8.310 nan 0.000 0.459 145 S N 1.123 116.790 115.700 -0.055 0.000 2.356 145 S HA -0.100 4.368 4.470 -0.003 0.000 0.223 145 S C 2.147 176.762 174.600 0.025 0.000 1.032 145 S CA 1.267 59.461 58.200 -0.011 0.000 1.005 145 S CB -0.518 62.634 63.200 -0.080 0.000 0.867 145 S HN 0.541 nan 8.310 nan 0.000 0.449 146 S N 0.083 115.743 115.700 -0.066 0.000 2.368 146 S HA -0.138 4.331 4.470 -0.003 0.000 0.225 146 S C 1.738 176.443 174.600 0.176 0.000 1.030 146 S CA 1.134 59.349 58.200 0.025 0.000 0.999 146 S CB -0.488 62.672 63.200 -0.066 0.000 0.844 146 S HN 0.610 nan 8.310 nan 0.000 0.459 147 Y N 2.063 122.398 120.300 0.059 0.000 2.133 147 Y HA 0.031 4.579 4.550 -0.003 0.000 0.287 147 Y C 2.409 178.433 175.900 0.207 0.000 1.134 147 Y CA 1.377 59.558 58.100 0.135 0.000 1.133 147 Y CB -1.085 37.476 38.460 0.169 0.000 0.987 147 Y HN 0.271 nan 8.280 nan 0.000 0.502 148 A N -0.673 122.311 122.820 0.273 0.000 1.933 148 A HA -0.275 4.043 4.320 -0.003 0.000 0.218 148 A C 2.038 179.687 177.584 0.108 0.000 1.175 148 A CA 1.969 54.138 52.037 0.220 0.000 0.628 148 A CB -1.375 17.692 19.000 0.112 0.000 0.814 148 A HN 0.753 nan 8.150 nan 0.000 0.444 149 H N -0.336 118.752 119.070 0.030 0.000 2.489 149 H HA 0.043 4.597 4.556 -0.003 0.000 0.293 149 H C 1.729 177.062 175.328 0.008 0.000 1.066 149 H CA 1.586 57.644 56.048 0.016 0.000 1.305 149 H CB 0.046 29.819 29.762 0.018 0.000 1.386 149 H HN 0.394 nan 8.280 nan 0.000 0.551 150 S N -0.325 115.368 115.700 -0.012 0.000 2.548 150 S HA 0.332 4.801 4.470 -0.003 0.000 0.215 150 S C 0.703 175.235 174.600 -0.113 0.000 0.976 150 S CA 0.175 58.337 58.200 -0.063 0.000 0.908 150 S CB 0.079 63.285 63.200 0.011 0.000 0.781 150 S HN 0.587 nan 8.310 nan 0.000 0.519 151 A N 1.927 124.667 122.820 -0.133 0.000 2.462 151 A HA 0.422 4.741 4.320 -0.003 0.000 0.243 151 A C 0.214 177.742 177.584 -0.093 0.000 1.076 151 A CA 0.093 52.048 52.037 -0.137 0.000 0.773 151 A CB 0.320 19.260 19.000 -0.100 0.000 1.010 151 A HN 0.396 nan 8.150 nan 0.000 0.493 152 E N 0.352 120.506 120.200 -0.077 0.000 2.340 152 E HA 0.555 4.903 4.350 -0.003 0.000 0.273 152 E C 0.302 176.882 176.600 -0.035 0.000 0.891 152 E CA -0.158 56.213 56.400 -0.048 0.000 0.757 152 E CB 2.049 31.727 29.700 -0.037 0.000 1.231 152 E HN 1.536 nan 8.360 nan 0.000 0.439 153 G N 2.159 110.950 108.800 -0.016 0.000 2.512 153 G HA2 -0.251 3.708 3.960 -0.003 0.000 0.240 153 G HA3 -0.251 3.708 3.960 -0.003 0.000 0.240 153 G C -0.655 174.238 174.900 -0.010 0.000 1.246 153 G CA -0.452 44.645 45.100 -0.004 0.000 0.919 153 G HN 0.564 nan 8.290 nan 0.000 0.577 154 E N -0.017 120.184 120.200 0.002 0.000 2.331 154 E HA 0.476 4.824 4.350 -0.003 0.000 0.272 154 E C 0.449 177.052 176.600 0.005 0.000 1.036 154 E CA -0.144 56.260 56.400 0.008 0.000 0.864 154 E CB 2.000 31.718 29.700 0.031 0.000 1.035 154 E HN 1.179 nan 8.360 nan 0.000 0.408 155 V N -0.546 119.374 119.914 0.010 0.000 2.864 155 V HA 0.670 4.789 4.120 -0.003 0.000 0.314 155 V C -0.304 175.830 176.094 0.068 0.000 1.073 155 V CA -0.660 61.661 62.300 0.035 0.000 0.956 155 V CB 2.050 33.967 31.823 0.157 0.000 1.023 155 V HN 0.595 nan 8.190 nan 0.000 0.435 156 T N 3.216 117.787 114.554 0.028 0.000 2.887 156 T HA 0.625 4.973 4.350 -0.003 0.000 0.288 156 T C -1.682 173.091 174.700 0.122 0.000 1.021 156 T CA -0.142 61.956 62.100 -0.002 0.000 1.000 156 T CB 1.435 70.171 68.868 -0.219 0.000 1.034 156 T HN 0.902 nan 8.240 nan 0.000 0.467 157 Y N 3.174 123.428 120.300 -0.076 0.000 2.329 157 Y HA 0.621 5.170 4.550 -0.003 0.000 0.328 157 Y C -0.947 174.871 175.900 -0.136 0.000 0.992 157 Y CA -1.655 56.382 58.100 -0.104 0.000 1.151 157 Y CB 1.271 39.557 38.460 -0.290 0.000 1.150 157 Y HN 0.657 nan 8.280 nan 0.000 0.450 158 M N 8.537 127.986 119.600 -0.252 0.000 2.238 158 M HA 0.713 5.192 4.480 -0.003 0.000 0.350 158 M C -1.482 174.532 176.300 -0.476 0.000 1.138 158 M CA -0.788 54.320 55.300 -0.320 0.000 1.040 158 M CB 0.738 33.243 32.600 -0.158 0.000 1.639 158 M HN 0.553 nan 8.290 nan 0.000 0.451 159 V N 1.080 120.714 119.914 -0.467 0.000 3.040 159 V HA 0.593 4.712 4.120 -0.003 0.000 0.312 159 V C -0.977 175.008 176.094 -0.182 0.000 1.115 159 V CA -0.967 61.103 62.300 -0.383 0.000 0.998 159 V CB 1.889 33.428 31.823 -0.473 0.000 1.042 159 V HN 0.801 nan 8.190 nan 0.000 0.433 160 D N 1.991 122.341 120.400 -0.083 0.000 2.316 160 D HA 0.454 5.092 4.640 -0.003 0.000 0.245 160 D C 0.853 177.153 176.300 0.000 0.000 1.171 160 D CA 0.586 54.572 54.000 -0.024 0.000 0.856 160 D CB 1.537 42.350 40.800 0.022 0.000 1.090 160 D HN 0.979 nan 8.370 nan 0.000 0.476 161 G N 1.980 110.799 108.800 0.031 0.000 3.337 161 G HA2 0.053 4.011 3.960 -0.003 0.000 0.246 161 G HA3 0.053 4.011 3.960 -0.003 0.000 0.246 161 G C 0.526 175.532 174.900 0.177 0.000 1.131 161 G CA -0.326 44.850 45.100 0.127 0.000 0.773 161 G HN 0.382 nan 8.290 nan 0.000 0.544 162 S N 0.219 115.983 115.700 0.106 0.000 2.855 162 S HA 0.199 4.668 4.470 -0.003 0.000 0.249 162 S C -0.037 174.585 174.600 0.037 0.000 1.033 162 S CA -0.582 57.656 58.200 0.064 0.000 1.038 162 S CB 0.295 63.530 63.200 0.059 0.000 0.960 162 S HN 0.263 nan 8.310 nan 0.000 0.548 163 N N 3.221 121.945 118.700 0.039 0.000 2.501 163 N HA 0.292 5.030 4.740 -0.003 0.000 0.245 163 N C -2.021 173.506 175.510 0.027 0.000 0.974 163 N CA -1.954 51.115 53.050 0.031 0.000 0.941 163 N CB 1.730 40.238 38.487 0.035 0.000 1.122 163 N HN 0.005 nan 8.380 nan 0.000 0.507 164 P HA -0.019 nan 4.420 nan 0.000 0.233 164 P C 0.332 177.643 177.300 0.018 0.000 1.167 164 P CA 0.926 64.036 63.100 0.017 0.000 0.770 164 P CB 0.654 32.360 31.700 0.010 0.000 0.837 165 K N -0.648 119.763 120.400 0.020 0.000 2.334 165 K HA 0.178 4.496 4.320 -0.003 0.000 0.195 165 K C 0.252 176.864 176.600 0.021 0.000 1.045 165 K CA 0.367 56.665 56.287 0.019 0.000 1.004 165 K CB 0.690 33.201 32.500 0.018 0.000 0.837 165 K HN -0.018 nan 8.250 nan 0.000 0.510 166 V N 3.559 123.488 119.914 0.026 0.000 2.380 166 V HA 0.226 4.344 4.120 -0.003 0.000 0.286 166 V C -2.554 173.559 176.094 0.032 0.000 1.015 166 V CA -2.173 60.144 62.300 0.028 0.000 0.834 166 V CB 1.256 33.101 31.823 0.036 0.000 1.009 166 V HN -0.020 nan 8.190 nan 0.000 0.428 167 P HA 0.123 nan 4.420 nan 0.000 0.268 167 P C 0.880 178.215 177.300 0.057 0.000 1.208 167 P CA 0.165 63.291 63.100 0.043 0.000 0.777 167 P CB 0.889 32.611 31.700 0.036 0.000 0.875 168 A N 2.270 125.139 122.820 0.081 0.000 1.908 168 A HA -0.160 4.158 4.320 -0.003 0.000 0.218 168 A C 0.657 178.345 177.584 0.172 0.000 1.181 168 A CA 1.601 53.689 52.037 0.085 0.000 0.627 168 A CB -1.071 17.975 19.000 0.077 0.000 0.818 168 A HN 0.634 nan 8.150 nan 0.000 0.445 169 Y N -0.066 120.311 120.300 0.128 0.000 2.376 169 Y HA 0.649 5.197 4.550 -0.003 0.000 0.340 169 Y C -0.352 175.639 175.900 0.152 0.000 0.965 169 Y CA -1.418 56.807 58.100 0.207 0.000 1.078 169 Y CB 1.074 39.675 38.460 0.236 0.000 1.193 169 Y HN 0.162 nan 8.280 nan 0.000 0.452 170 R N 6.556 126.558 120.500 -0.830 0.000 2.575 170 R HA 0.312 4.650 4.340 -0.003 0.000 0.293 170 R C -2.399 173.424 176.300 -0.795 0.000 0.983 170 R CA -1.930 53.792 56.100 -0.629 0.000 0.887 170 R CB 2.037 32.197 30.300 -0.234 0.000 1.184 170 R HN 0.435 nan 8.270 nan 0.000 0.445 171 P HA -0.170 nan 4.420 nan 0.000 0.218 171 P C 0.302 177.484 177.300 -0.196 0.000 1.149 171 P CA 1.203 64.157 63.100 -0.244 0.000 0.817 171 P CB 0.225 31.871 31.700 -0.091 0.000 0.785 172 D N -1.421 118.876 120.400 -0.172 0.000 2.325 172 D HA -0.002 4.636 4.640 -0.003 0.000 0.225 172 D C 0.382 176.630 176.300 -0.088 0.000 1.096 172 D CA 0.007 53.925 54.000 -0.136 0.000 0.844 172 D CB -0.670 40.079 40.800 -0.086 0.000 0.925 172 D HN 0.139 nan 8.370 nan 0.000 0.513 173 S N -1.016 114.647 115.700 -0.062 0.000 2.661 173 S HA 0.273 4.741 4.470 -0.003 0.000 0.265 173 S C 0.894 175.570 174.600 0.126 0.000 1.225 173 S CA -0.706 57.554 58.200 0.099 0.000 0.986 173 S CB 0.277 63.552 63.200 0.124 0.000 1.008 173 S HN -0.091 nan 8.310 nan 0.000 0.565 174 F N -0.150 119.825 119.950 0.042 0.000 2.186 174 F HA 0.080 4.605 4.527 -0.002 0.000 0.299 174 F C 1.899 177.723 175.800 0.040 0.000 1.090 174 F CA 0.399 58.483 58.000 0.140 0.000 1.307 174 F CB -0.884 38.221 39.000 0.176 0.000 1.019 174 F HN 0.695 nan 8.300 nan 0.000 0.489 175 F N 0.581 120.574 119.950 0.071 0.000 2.102 175 F HA -0.031 4.495 4.527 -0.003 0.000 0.298 175 F C 2.409 178.122 175.800 -0.145 0.000 1.105 175 F CA 1.773 59.685 58.000 -0.146 0.000 1.239 175 F CB -0.917 37.918 39.000 -0.274 0.000 0.991 175 F HN -0.074 nan 8.300 nan 0.000 0.474 176 G N -0.348 108.404 108.800 -0.080 0.000 2.448 176 G HA2 -0.162 3.797 3.960 -0.003 0.000 0.218 176 G HA3 -0.162 3.797 3.960 -0.003 0.000 0.218 176 G C 1.664 176.390 174.900 -0.290 0.000 1.135 176 G CA 0.555 45.575 45.100 -0.134 0.000 0.784 176 G HN 0.345 nan 8.290 nan 0.000 0.543 177 K N -1.215 118.932 120.400 -0.422 0.000 2.202 177 K HA 0.160 4.478 4.320 -0.003 0.000 0.201 177 K C 1.658 177.814 176.600 -0.740 0.000 1.051 177 K CA 0.555 56.437 56.287 -0.676 0.000 0.977 177 K CB 0.158 31.977 32.500 -1.133 0.000 0.792 177 K HN 0.389 nan 8.250 nan 0.000 0.469 178 Y N 0.556 120.701 120.300 -0.258 0.000 2.581 178 Y HA 0.172 4.721 4.550 -0.003 0.000 0.271 178 Y C 1.645 177.399 175.900 -0.242 0.000 1.100 178 Y CA -0.033 57.931 58.100 -0.228 0.000 1.281 178 Y CB 0.422 38.755 38.460 -0.212 0.000 1.237 178 Y HN -0.007 nan 8.280 nan 0.000 0.514 179 E N -0.096 119.955 120.200 -0.247 0.000 2.057 179 E HA -0.054 4.294 4.350 -0.003 0.000 0.191 179 E C 1.767 177.952 176.600 -0.692 0.000 0.959 179 E CA 0.640 56.743 56.400 -0.495 0.000 0.828 179 E CB -0.323 28.925 29.700 -0.754 0.000 0.800 179 E HN 0.127 nan 8.360 nan 0.000 0.460 180 L N 2.148 122.726 121.223 -1.075 0.000 2.013 180 L HA -0.105 4.234 4.340 -0.003 0.000 0.212 180 L C -1.025 175.632 176.870 -0.355 0.000 1.073 180 L CA 2.064 56.415 54.840 -0.816 0.000 0.753 180 L CB -1.005 40.484 42.059 -0.949 0.000 0.890 180 L HN 0.028 nan 8.230 nan 0.000 0.432 181 P HA -0.062 nan 4.420 nan 0.000 0.228 181 P C 0.617 177.877 177.300 -0.066 0.000 1.151 181 P CA 1.118 64.131 63.100 -0.145 0.000 0.770 181 P CB -0.075 31.534 31.700 -0.151 0.000 0.786 182 N N -1.061 117.592 118.700 -0.079 0.000 2.230 182 N HA 0.120 4.858 4.740 -0.003 0.000 0.202 182 N C 0.133 175.686 175.510 0.072 0.000 1.119 182 N CA 0.022 53.093 53.050 0.035 0.000 0.851 182 N CB 0.277 38.798 38.487 0.056 0.000 0.990 182 N HN 0.227 nan 8.380 nan 0.000 0.497 183 L N 1.639 122.871 121.223 0.014 0.000 2.367 183 L HA 0.123 4.462 4.340 -0.003 0.000 0.275 183 L C 1.347 178.319 176.870 0.170 0.000 1.129 183 L CA -0.085 54.770 54.840 0.025 0.000 0.839 183 L CB 0.654 42.640 42.059 -0.121 0.000 1.133 183 L HN 0.066 nan 8.230 nan 0.000 0.453 184 T N -1.108 113.500 114.554 0.090 0.000 2.852 184 T HA 0.131 4.480 4.350 -0.003 0.000 0.281 184 T C 0.892 175.727 174.700 0.225 0.000 0.993 184 T CA -0.446 61.721 62.100 0.111 0.000 0.933 184 T CB 0.657 69.498 68.868 -0.046 0.000 1.187 184 T HN 0.671 nan 8.240 nan 0.000 0.559 185 N N -0.322 118.470 118.700 0.155 0.000 2.571 185 N HA -0.006 4.732 4.740 -0.003 0.000 0.189 185 N C 1.142 176.738 175.510 0.143 0.000 1.154 185 N CA 0.089 53.243 53.050 0.172 0.000 0.907 185 N CB -0.089 38.441 38.487 0.072 0.000 0.977 185 N HN 0.359 nan 8.380 nan 0.000 0.449 186 K N 0.035 120.489 120.400 0.090 0.000 2.365 186 K HA 0.162 4.480 4.320 -0.003 0.000 0.197 186 K C -0.070 176.564 176.600 0.057 0.000 1.042 186 K CA 0.045 56.361 56.287 0.048 0.000 0.987 186 K CB 0.281 32.778 32.500 -0.005 0.000 0.779 186 K HN 0.152 nan 8.250 nan 0.000 0.484 187 V N 2.233 122.197 119.914 0.084 0.000 2.583 187 V HA 0.023 4.141 4.120 -0.003 0.000 0.287 187 V C 1.541 177.712 176.094 0.129 0.000 1.051 187 V CA 0.275 62.562 62.300 -0.022 0.000 1.010 187 V CB 1.455 33.097 31.823 -0.301 0.000 0.988 187 V HN 0.366 nan 8.190 nan 0.000 0.478 188 T N 1.748 116.347 114.554 0.076 0.000 3.000 188 T HA 0.279 4.627 4.350 -0.003 0.000 0.248 188 T C 0.578 175.390 174.700 0.187 0.000 1.034 188 T CA -0.109 62.096 62.100 0.175 0.000 1.060 188 T CB 0.328 69.257 68.868 0.102 0.000 0.983 188 T HN 0.558 nan 8.240 nan 0.000 0.482 189 R N -0.006 120.529 120.500 0.059 0.000 2.634 189 R HA 0.576 4.915 4.340 -0.003 0.000 0.263 189 R C -2.528 173.771 176.300 -0.001 0.000 1.060 189 R CA -0.606 55.544 56.100 0.084 0.000 0.898 189 R CB 2.080 32.422 30.300 0.069 0.000 1.253 189 R HN 0.069 nan 8.270 nan 0.000 0.461 190 V N 3.858 123.807 119.914 0.057 0.000 2.378 190 V HA 0.409 4.527 4.120 -0.003 0.000 0.288 190 V C -0.565 175.498 176.094 -0.052 0.000 1.016 190 V CA -0.704 61.630 62.300 0.057 0.000 0.840 190 V CB 1.636 33.571 31.823 0.186 0.000 0.994 190 V HN 0.634 nan 8.190 nan 0.000 0.431 191 K N 4.184 124.550 120.400 -0.057 0.000 2.293 191 K HA 0.634 4.953 4.320 -0.003 0.000 0.267 191 K C -0.971 175.547 176.600 -0.138 0.000 1.010 191 K CA -0.541 55.658 56.287 -0.147 0.000 0.875 191 K CB 2.108 34.574 32.500 -0.056 0.000 1.106 191 K HN 0.432 nan 8.250 nan 0.000 0.450 192 V N 5.188 124.941 119.914 -0.269 0.000 2.427 192 V HA 0.381 4.499 4.120 -0.003 0.000 0.286 192 V C 0.014 175.990 176.094 -0.196 0.000 1.034 192 V CA -0.713 61.477 62.300 -0.184 0.000 0.893 192 V CB 1.208 32.940 31.823 -0.152 0.000 0.982 192 V HN 0.649 nan 8.190 nan 0.000 0.452 193 I N 4.965 125.411 120.570 -0.207 0.000 2.382 193 I HA 0.364 4.532 4.170 -0.003 0.000 0.286 193 I C -0.525 175.435 176.117 -0.262 0.000 1.002 193 I CA -0.662 60.506 61.300 -0.219 0.000 1.135 193 I CB 1.906 39.776 38.000 -0.216 0.000 1.288 193 I HN 0.275 nan 8.210 nan 0.000 0.448 194 V N 7.476 127.230 119.914 -0.266 0.000 2.383 194 V HA 0.269 4.388 4.120 -0.003 0.000 0.275 194 V C 0.079 175.936 176.094 -0.395 0.000 1.036 194 V CA -0.468 61.648 62.300 -0.306 0.000 0.889 194 V CB 1.624 33.268 31.823 -0.297 0.000 0.985 194 V HN 0.504 nan 8.190 nan 0.000 0.459 195 L N 5.735 126.782 121.223 -0.294 0.000 2.265 195 L HA 0.465 4.803 4.340 -0.003 0.000 0.288 195 L C -0.174 176.599 176.870 -0.163 0.000 1.058 195 L CA -0.179 54.517 54.840 -0.240 0.000 0.809 195 L CB 0.462 42.428 42.059 -0.154 0.000 1.179 195 L HN 0.664 nan 8.230 nan 0.000 0.429 196 H N 4.949 123.975 119.070 -0.074 0.000 2.623 196 H HA 0.330 4.884 4.556 -0.003 0.000 0.299 196 H C -0.434 174.865 175.328 -0.049 0.000 1.052 196 H CA -0.923 55.093 56.048 -0.053 0.000 1.231 196 H CB 0.727 30.458 29.762 -0.051 0.000 1.389 196 H HN 0.515 nan 8.280 nan 0.000 0.469 197 R N 2.769 123.317 120.500 0.079 0.000 2.623 197 R HA 0.065 4.403 4.340 -0.003 0.000 0.271 197 R C -0.122 176.194 176.300 0.027 0.000 1.043 197 R CA -0.307 55.812 56.100 0.032 0.000 1.083 197 R CB 0.655 30.969 30.300 0.023 0.000 0.974 197 R HN 0.441 nan 8.270 nan 0.000 0.436 198 L N 1.849 123.081 121.223 0.014 0.000 2.490 198 L HA 0.026 4.365 4.340 -0.003 0.000 0.274 198 L C 1.571 178.445 176.870 0.007 0.000 1.201 198 L CA 0.881 55.727 54.840 0.010 0.000 0.869 198 L CB 0.403 42.468 42.059 0.010 0.000 1.123 198 L HN 1.032 nan 8.230 nan 0.000 0.484 199 G N 1.524 110.325 108.800 0.002 0.000 2.184 199 G HA2 -0.241 3.718 3.960 -0.003 0.000 0.264 199 G HA3 -0.241 3.718 3.960 -0.003 0.000 0.264 199 G C 0.171 175.068 174.900 -0.006 0.000 0.975 199 G CA 0.045 45.144 45.100 -0.002 0.000 0.642 199 G HN 0.657 nan 8.290 nan 0.000 0.536 200 E N -0.068 120.128 120.200 -0.007 0.000 2.212 200 E HA 0.452 4.801 4.350 -0.003 0.000 0.270 200 E C 0.165 176.747 176.600 -0.030 0.000 0.956 200 E CA -0.928 55.465 56.400 -0.011 0.000 0.825 200 E CB 1.406 31.106 29.700 0.001 0.000 1.167 200 E HN 0.231 nan 8.360 nan 0.000 0.400 201 K N 2.311 122.692 120.400 -0.032 0.000 2.401 201 K HA 0.092 4.411 4.320 -0.003 0.000 0.278 201 K C -0.331 176.217 176.600 -0.086 0.000 1.018 201 K CA -0.146 56.109 56.287 -0.053 0.000 0.981 201 K CB 0.346 32.823 32.500 -0.037 0.000 0.933 201 K HN 0.423 nan 8.250 nan 0.000 0.477 202 I N 6.241 126.719 120.570 -0.154 0.000 2.556 202 I HA -0.098 4.070 4.170 -0.003 0.000 0.284 202 I C 1.036 177.068 176.117 -0.141 0.000 1.114 202 I CA -0.272 60.863 61.300 -0.275 0.000 1.418 202 I CB 0.597 38.320 38.000 -0.462 0.000 1.394 202 I HN 0.690 nan 8.210 nan 0.000 0.552 203 I N 3.755 124.279 120.570 -0.077 0.000 3.366 203 I HA 0.178 4.346 4.170 -0.003 0.000 0.267 203 I C 0.847 176.978 176.117 0.024 0.000 1.149 203 I CA 0.831 62.124 61.300 -0.012 0.000 1.436 203 I CB -0.313 37.697 38.000 0.017 0.000 1.379 203 I HN 0.486 nan 8.210 nan 0.000 0.460 204 E N 2.107 122.356 120.200 0.081 0.000 2.207 204 E HA 0.498 4.846 4.350 -0.003 0.000 0.270 204 E C -0.661 176.051 176.600 0.185 0.000 0.927 204 E CA -0.382 56.086 56.400 0.113 0.000 0.799 204 E CB 2.822 32.588 29.700 0.109 0.000 1.172 204 E HN 0.112 nan 8.360 nan 0.000 0.404 205 K N 0.769 121.250 120.400 0.134 0.000 2.426 205 K HA 0.391 4.709 4.320 -0.003 0.000 0.251 205 K C -0.742 175.923 176.600 0.107 0.000 0.941 205 K CA -0.733 55.637 56.287 0.139 0.000 0.808 205 K CB 1.941 34.498 32.500 0.094 0.000 1.265 205 K HN 0.513 nan 8.250 nan 0.000 0.432 206 c N 0.869 119.527 118.600 0.097 0.000 2.665 206 c HA 0.218 4.787 4.570 -0.003 0.000 0.416 206 c C 1.696 175.853 174.090 0.111 0.000 1.305 206 c CA 1.400 57.798 56.329 0.114 0.000 1.903 206 c CB -0.675 41.892 42.510 0.094 0.000 2.704 206 c HN 1.124 nan 8.230 nan 0.000 0.629 207 G N 1.263 110.141 108.800 0.130 0.000 2.162 207 G HA2 0.116 4.075 3.960 -0.003 0.000 0.260 207 G HA3 0.116 4.075 3.960 -0.003 0.000 0.260 207 G C -0.070 174.862 174.900 0.054 0.000 0.976 207 G CA 0.412 45.563 45.100 0.084 0.000 0.655 207 G HN 1.654 nan 8.290 nan 0.000 0.533 208 A N -1.522 121.336 122.820 0.063 0.000 2.556 208 A HA 1.044 5.362 4.320 -0.003 0.000 0.294 208 A C 1.404 179.023 177.584 0.059 0.000 1.091 208 A CA 1.140 53.207 52.037 0.050 0.000 0.704 208 A CB 0.909 19.938 19.000 0.047 0.000 1.300 208 A HN 2.184 nan 8.150 nan 0.000 0.406 209 G N 0.760 109.590 108.800 0.050 0.000 2.614 209 G HA2 -0.205 3.754 3.960 -0.003 0.000 0.303 209 G HA3 -0.205 3.754 3.960 -0.003 0.000 0.303 209 G C 1.498 176.448 174.900 0.083 0.000 1.270 209 G CA 1.701 46.837 45.100 0.060 0.000 0.988 209 G HN 2.344 nan 8.290 nan 0.000 0.551 210 S N -0.119 115.649 115.700 0.114 0.000 2.447 210 S HA 0.094 4.562 4.470 -0.003 0.000 0.233 210 S C 2.501 177.224 174.600 0.204 0.000 1.006 210 S CA 1.859 60.169 58.200 0.183 0.000 0.957 210 S CB -0.190 63.131 63.200 0.201 0.000 0.773 210 S HN 0.708 nan 8.310 nan 0.000 0.507 211 L N -0.023 121.293 121.223 0.155 0.000 2.217 211 L HA 0.081 4.419 4.340 -0.003 0.000 0.211 211 L C 2.518 179.421 176.870 0.054 0.000 1.107 211 L CA 0.665 55.596 54.840 0.153 0.000 0.783 211 L CB -0.469 41.690 42.059 0.167 0.000 0.919 211 L HN 0.331 nan 8.230 nan 0.000 0.442 212 L N -0.312 120.927 121.223 0.027 0.000 2.109 212 L HA -0.134 4.205 4.340 -0.003 0.000 0.207 212 L C 2.027 178.844 176.870 -0.087 0.000 1.086 212 L CA 1.714 56.526 54.840 -0.047 0.000 0.760 212 L CB -0.563 41.488 42.059 -0.014 0.000 0.910 212 L HN 0.150 nan 8.230 nan 0.000 0.437 213 D N -0.339 120.051 120.400 -0.017 0.000 2.123 213 D HA -0.220 4.418 4.640 -0.003 0.000 0.196 213 D C 2.165 178.376 176.300 -0.149 0.000 0.992 213 D CA 1.631 55.618 54.000 -0.021 0.000 0.833 213 D CB -0.213 40.650 40.800 0.106 0.000 0.954 213 D HN 0.322 nan 8.370 nan 0.000 0.455 214 L N 1.330 122.421 121.223 -0.220 0.000 2.046 214 L HA -0.138 4.200 4.340 -0.003 0.000 0.208 214 L C 2.183 178.791 176.870 -0.437 0.000 1.077 214 L CA 1.799 56.372 54.840 -0.445 0.000 0.747 214 L CB -0.613 41.257 42.059 -0.314 0.000 0.896 214 L HN -0.015 nan 8.230 nan 0.000 0.432 215 E N -0.364 119.465 120.200 -0.618 0.000 2.058 215 E HA -0.301 4.047 4.350 -0.003 0.000 0.194 215 E C 2.134 178.388 176.600 -0.578 0.000 0.997 215 E CA 1.727 57.435 56.400 -1.153 0.000 0.801 215 E CB -0.078 29.011 29.700 -1.019 0.000 0.746 215 E HN 0.537 nan 8.360 nan 0.000 0.450 216 K N 0.190 120.381 120.400 -0.348 0.000 2.063 216 K HA -0.140 4.178 4.320 -0.003 0.000 0.208 216 K C 2.317 178.797 176.600 -0.200 0.000 1.048 216 K CA 1.466 57.621 56.287 -0.221 0.000 0.928 216 K CB -0.172 32.240 32.500 -0.147 0.000 0.713 216 K HN 0.210 nan 8.250 nan 0.000 0.442 217 L N 0.535 121.635 121.223 -0.206 0.000 2.017 217 L HA -0.205 4.133 4.340 -0.003 0.000 0.208 217 L C 2.376 179.166 176.870 -0.134 0.000 1.073 217 L CA 0.984 55.724 54.840 -0.167 0.000 0.745 217 L CB -0.547 41.400 42.059 -0.187 0.000 0.894 217 L HN 0.016 nan 8.230 nan 0.000 0.432 218 V N -0.006 119.840 119.914 -0.114 0.000 2.287 218 V HA -0.317 3.801 4.120 -0.003 0.000 0.248 218 V C 2.494 178.595 176.094 0.012 0.000 1.053 218 V CA 1.855 64.193 62.300 0.063 0.000 1.027 218 V CB -0.510 31.416 31.823 0.173 0.000 0.646 218 V HN 0.411 nan 8.190 nan 0.000 0.447 219 K N -0.019 120.329 120.400 -0.087 0.000 2.097 219 K HA -0.101 4.217 4.320 -0.003 0.000 0.206 219 K C 2.224 178.689 176.600 -0.226 0.000 1.049 219 K CA 1.343 57.572 56.287 -0.098 0.000 0.933 219 K CB -0.386 32.055 32.500 -0.099 0.000 0.717 219 K HN 0.483 nan 8.250 nan 0.000 0.442 220 A N 1.433 124.103 122.820 -0.251 0.000 2.070 220 A HA -0.129 4.189 4.320 -0.003 0.000 0.220 220 A C 1.427 178.656 177.584 -0.592 0.000 1.159 220 A CA 1.312 53.141 52.037 -0.347 0.000 0.656 220 A CB -0.038 18.827 19.000 -0.225 0.000 0.800 220 A HN 0.081 nan 8.150 nan 0.000 0.453 221 K N -0.361 119.735 120.400 -0.508 0.000 2.410 221 K HA 0.079 4.398 4.320 -0.003 0.000 0.200 221 K C -0.519 175.573 176.600 -0.847 0.000 1.023 221 K CA -0.015 55.891 56.287 -0.635 0.000 1.149 221 K CB -0.119 32.109 32.500 -0.453 0.000 0.859 221 K HN 0.674 nan 8.250 nan 0.000 0.514 222 H N -0.692 118.160 119.070 -0.363 0.000 2.899 222 H HA -0.172 4.382 4.556 -0.003 0.000 0.282 222 H C -0.468 174.712 175.328 -0.247 0.000 1.198 222 H CA 0.667 56.548 56.048 -0.278 0.000 1.140 222 H CB -2.573 27.039 29.762 -0.250 0.000 1.317 222 H HN 0.071 nan 8.280 nan 0.000 0.375 223 F N 0.189 120.183 119.950 0.073 0.000 2.432 223 F HA 0.650 5.176 4.527 -0.002 0.000 0.329 223 F C 1.082 176.947 175.800 0.108 0.000 1.076 223 F CA -0.353 57.701 58.000 0.091 0.000 1.018 223 F CB 0.940 39.993 39.000 0.088 0.000 1.201 223 F HN 0.181 nan 8.300 nan 0.000 0.489 224 A N 1.914 124.929 122.820 0.326 0.000 2.313 224 A HA 0.592 4.910 4.320 -0.003 0.000 0.261 224 A C -1.374 176.395 177.584 0.308 0.000 1.090 224 A CA -0.098 52.084 52.037 0.242 0.000 0.807 224 A CB 0.219 19.320 19.000 0.169 0.000 1.055 224 A HN 0.663 nan 8.150 nan 0.000 0.492 225 F N 0.512 120.515 119.950 0.088 0.000 2.596 225 F HA 0.548 5.073 4.527 -0.003 0.000 0.311 225 F C -1.401 174.432 175.800 0.055 0.000 1.116 225 F CA -0.631 57.413 58.000 0.074 0.000 0.957 225 F CB 2.027 41.065 39.000 0.063 0.000 1.250 225 F HN 0.795 nan 8.300 nan 0.000 0.444 226 D N 3.325 123.345 120.400 -0.633 0.000 2.583 226 D HA 0.562 5.200 4.640 -0.003 0.000 0.248 226 D C -1.722 174.133 176.300 -0.741 0.000 1.209 226 D CA -0.570 53.152 54.000 -0.464 0.000 0.848 226 D CB 1.831 42.531 40.800 -0.167 0.000 1.431 226 D HN 0.706 nan 8.370 nan 0.000 0.436 227 c N 1.609 119.984 118.600 -0.376 0.000 2.782 227 c HA 0.822 5.390 4.570 -0.003 0.000 0.328 227 c C -1.496 172.518 174.090 -0.127 0.000 1.145 227 c CA -0.177 55.989 56.329 -0.272 0.000 1.358 227 c CB 0.469 42.891 42.510 -0.146 0.000 1.841 227 c HN 0.838 nan 8.230 nan 0.000 0.477 228 V N 2.731 122.566 119.914 -0.131 0.000 2.925 228 V HA 0.743 4.862 4.120 -0.003 0.000 0.311 228 V C -0.931 175.072 176.094 -0.151 0.000 1.104 228 V CA -0.555 61.680 62.300 -0.108 0.000 0.954 228 V CB 1.879 33.642 31.823 -0.099 0.000 1.022 228 V HN 0.876 nan 8.190 nan 0.000 0.427 229 E N 2.175 122.286 120.200 -0.148 0.000 2.151 229 E HA 0.470 4.819 4.350 -0.003 0.000 0.275 229 E C -0.662 175.808 176.600 -0.217 0.000 0.936 229 E CA -0.799 55.449 56.400 -0.254 0.000 0.777 229 E CB 0.917 30.506 29.700 -0.185 0.000 1.108 229 E HN 0.782 nan 8.360 nan 0.000 0.401 230 N N 2.673 121.207 118.700 -0.277 0.000 2.686 230 N HA -0.123 4.615 4.740 -0.003 0.000 0.261 230 N C -2.491 172.898 175.510 -0.202 0.000 1.001 230 N CA 0.348 53.266 53.050 -0.220 0.000 0.764 230 N CB -1.145 37.255 38.487 -0.145 0.000 0.898 230 N HN 0.414 nan 8.380 nan 0.000 0.544 231 P HA -0.009 nan 4.420 nan 0.000 0.269 231 P C 1.000 178.169 177.300 -0.218 0.000 1.217 231 P CA -0.063 62.939 63.100 -0.163 0.000 0.783 231 P CB 0.807 32.434 31.700 -0.122 0.000 0.898 232 R N 1.636 122.007 120.500 -0.215 0.000 2.119 232 R HA -0.212 4.127 4.340 -0.003 0.000 0.246 232 R C 2.274 178.350 176.300 -0.374 0.000 1.146 232 R CA 2.358 58.217 56.100 -0.400 0.000 0.962 232 R CB -1.042 29.101 30.300 -0.261 0.000 0.863 232 R HN 0.582 nan 8.270 nan 0.000 0.442 233 A N 0.153 122.933 122.820 -0.067 0.000 1.972 233 A HA -0.102 4.216 4.320 -0.003 0.000 0.219 233 A C 2.285 179.879 177.584 0.016 0.000 1.169 233 A CA 1.349 53.466 52.037 0.133 0.000 0.635 233 A CB -0.281 18.904 19.000 0.309 0.000 0.810 233 A HN 0.150 nan 8.150 nan 0.000 0.446 234 V N -0.441 119.319 119.914 -0.256 0.000 2.407 234 V HA -0.161 3.957 4.120 -0.003 0.000 0.245 234 V C 2.431 178.389 176.094 -0.227 0.000 1.041 234 V CA 1.641 63.701 62.300 -0.400 0.000 1.040 234 V CB -0.635 30.856 31.823 -0.553 0.000 0.671 234 V HN 0.599 nan 8.190 nan 0.000 0.455 235 L N -0.178 120.885 121.223 -0.267 0.000 2.012 235 L HA -0.159 4.180 4.340 -0.003 0.000 0.210 235 L C 2.213 179.006 176.870 -0.128 0.000 1.073 235 L CA 2.237 56.929 54.840 -0.246 0.000 0.748 235 L CB -0.806 41.022 42.059 -0.384 0.000 0.891 235 L HN 0.238 nan 8.230 nan 0.000 0.431 236 F N -0.797 119.141 119.950 -0.020 0.000 2.171 236 F HA -0.173 4.353 4.527 -0.002 0.000 0.300 236 F C 2.297 178.099 175.800 0.005 0.000 1.090 236 F CA 1.344 59.344 58.000 0.000 0.000 1.293 236 F CB -1.283 37.727 39.000 0.016 0.000 1.013 236 F HN 0.185 nan 8.300 nan 0.000 0.486 237 L N 0.124 121.451 121.223 0.174 0.000 2.042 237 L HA -0.184 4.155 4.340 -0.003 0.000 0.210 237 L C 2.036 178.944 176.870 0.064 0.000 1.076 237 L CA 1.749 56.656 54.840 0.112 0.000 0.749 237 L CB -0.936 41.179 42.059 0.093 0.000 0.893 237 L HN 0.125 nan 8.230 nan 0.000 0.432 238 L N -1.600 119.638 121.223 0.025 0.000 2.056 238 L HA -0.256 4.082 4.340 -0.003 0.000 0.207 238 L C 2.610 179.503 176.870 0.039 0.000 1.078 238 L CA 1.359 56.206 54.840 0.012 0.000 0.749 238 L CB -0.931 41.116 42.059 -0.020 0.000 0.901 238 L HN 0.359 nan 8.230 nan 0.000 0.433 239 c N -0.123 118.520 118.600 0.070 0.000 2.422 239 c HA -0.143 4.425 4.570 -0.003 0.000 0.279 239 c C 3.237 177.372 174.090 0.075 0.000 1.305 239 c CA 1.147 57.529 56.329 0.089 0.000 1.757 239 c CB -0.960 41.649 42.510 0.164 0.000 1.962 239 c HN 0.702 nan 8.230 nan 0.000 0.499 240 S N 0.542 116.289 115.700 0.078 0.000 2.442 240 S HA -0.161 4.307 4.470 -0.003 0.000 0.236 240 S C 1.110 175.732 174.600 0.036 0.000 1.007 240 S CA 1.698 59.929 58.200 0.053 0.000 0.965 240 S CB -0.373 62.859 63.200 0.053 0.000 0.773 240 S HN 0.590 nan 8.310 nan 0.000 0.504 241 D N 1.524 121.945 120.400 0.034 0.000 2.349 241 D HA 0.167 4.805 4.640 -0.003 0.000 0.214 241 D C 0.222 176.534 176.300 0.021 0.000 1.063 241 D CA 0.220 54.235 54.000 0.024 0.000 0.847 241 D CB -0.109 40.704 40.800 0.021 0.000 0.933 241 D HN 0.636 nan 8.370 nan 0.000 0.513 242 N N 0.304 119.019 118.700 0.025 0.000 2.732 242 N HA 0.047 4.785 4.740 -0.003 0.000 0.230 242 N C -2.271 173.256 175.510 0.028 0.000 1.487 242 N CA -0.854 52.209 53.050 0.022 0.000 0.765 242 N CB 1.272 39.771 38.487 0.019 0.000 1.384 242 N HN -0.242 nan 8.380 nan 0.000 0.530 243 P HA -0.068 nan 4.420 nan 0.000 0.225 243 P C 0.175 177.492 177.300 0.028 0.000 1.148 243 P CA 1.018 64.137 63.100 0.032 0.000 0.779 243 P CB 0.270 31.984 31.700 0.023 0.000 0.780 244 N N -0.281 118.432 118.700 0.021 0.000 2.280 244 N HA 0.115 4.853 4.740 -0.003 0.000 0.192 244 N C 0.733 176.253 175.510 0.018 0.000 1.109 244 N CA 0.002 53.063 53.050 0.018 0.000 0.855 244 N CB -0.031 38.463 38.487 0.013 0.000 0.974 244 N HN 0.102 nan 8.380 nan 0.000 0.482 245 A N 1.116 123.948 122.820 0.020 0.000 2.531 245 A HA 0.015 4.333 4.320 -0.003 0.000 0.236 245 A C 1.605 179.200 177.584 0.018 0.000 1.062 245 A CA -0.222 51.825 52.037 0.017 0.000 0.760 245 A CB 0.434 19.445 19.000 0.018 0.000 0.995 245 A HN 0.225 nan 8.150 nan 0.000 0.501 246 R N 0.734 121.241 120.500 0.012 0.000 2.103 246 R HA -0.212 4.127 4.340 -0.003 0.000 0.242 246 R C 1.237 177.546 176.300 0.014 0.000 1.142 246 R CA 2.361 58.468 56.100 0.011 0.000 0.960 246 R CB -0.195 30.108 30.300 0.005 0.000 0.858 246 R HN 0.900 nan 8.270 nan 0.000 0.439 247 E N -0.787 119.421 120.200 0.012 0.000 2.401 247 E HA -0.132 4.217 4.350 -0.003 0.000 0.199 247 E C 1.326 177.940 176.600 0.023 0.000 1.023 247 E CA 0.958 57.364 56.400 0.010 0.000 0.859 247 E CB 0.024 29.724 29.700 0.001 0.000 0.780 247 E HN 0.378 nan 8.360 nan 0.000 0.523 248 c N 0.764 119.388 118.600 0.040 0.000 2.855 248 c HA 0.259 4.827 4.570 -0.003 0.000 0.279 248 c C 0.546 174.683 174.090 0.078 0.000 1.270 248 c CA -0.768 55.607 56.329 0.076 0.000 1.702 248 c CB -1.187 41.370 42.510 0.079 0.000 1.949 248 c HN 0.204 nan 8.230 nan 0.000 0.618 249 R N 1.426 121.958 120.500 0.054 0.000 2.484 249 R HA 0.385 4.723 4.340 -0.003 0.000 0.293 249 R C -0.212 176.125 176.300 0.062 0.000 1.023 249 R CA 0.473 56.601 56.100 0.048 0.000 1.037 249 R CB 0.309 30.628 30.300 0.032 0.000 0.951 249 R HN 0.429 nan 8.270 nan 0.000 0.418 250 L N 2.060 123.316 121.223 0.055 0.000 2.400 250 L HA 0.464 4.802 4.340 -0.003 0.000 0.264 250 L C 1.032 177.924 176.870 0.037 0.000 1.061 250 L CA -0.957 53.918 54.840 0.058 0.000 0.799 250 L CB 0.981 43.063 42.059 0.038 0.000 1.240 250 L HN 0.715 nan 8.230 nan 0.000 0.461 251 A N 0.000 122.841 122.820 0.035 0.000 2.254 251 A HA 0.000 4.318 4.320 -0.003 0.000 0.244 251 A CA 0.000 52.051 52.037 0.024 0.000 0.836 251 A CB 0.000 19.013 19.000 0.021 0.000 0.831 251 A HN 0.000 nan 8.150 nan 0.000 0.486