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 1oe5_1_A DATA FIRST_RESID 37 DATA SEQUENCE SPADSFLKVE LELNLKLSNL VFQDPVQYVY NPLVYAWAPH ENYVQTYCKS DATA SEQUENCE KKEVLFLGMN PGPFGMAQTG VPFGEVNHVR DWLQIEGPVS KPEVEHPKRR DATA SEQUENCE IRGFECPQSE VSGARFWSLF KSLCGQPETF FKHCFVHNHC PLIFMNHSGK DATA SEQUENCE NLTPTDLPKA QRDTLLEICD EALCQAVRVL GVKLVIGVGR FSEQRARKAL DATA SEQUENCE MAEGIDVTVK GIMHPSPRNP QANKGWEGIV RGQLLELGVL SLLT 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 37 S HA 0.000 nan 4.470 nan 0.000 0.327 37 S C 0.000 174.576 174.600 -0.040 0.000 1.055 37 S CA 0.000 nan 58.200 nan 0.000 1.107 37 S CB 0.000 nan 63.200 nan 0.000 0.593 38 P HA 0.058 nan 4.420 nan 0.000 0.223 38 P C 1.501 178.780 177.300 -0.034 0.000 1.144 38 P CA 1.692 64.767 63.100 -0.042 0.000 0.783 38 P CB -0.251 31.393 31.700 -0.093 0.000 0.771 39 A N 1.415 124.180 122.820 -0.092 0.000 1.859 39 A HA -0.241 4.080 4.320 0.002 0.000 0.217 39 A C 2.060 179.676 177.584 0.052 0.000 1.198 39 A CA 2.276 54.272 52.037 -0.070 0.000 0.629 39 A CB -1.398 17.525 19.000 -0.129 0.000 0.830 39 A HN 0.115 nan 8.150 nan 0.000 0.446 40 D N -0.289 120.133 120.400 0.037 0.000 2.149 40 D HA -0.095 4.546 4.640 0.002 0.000 0.198 40 D C 2.223 178.581 176.300 0.097 0.000 0.990 40 D CA 1.602 55.647 54.000 0.075 0.000 0.839 40 D CB -0.401 40.428 40.800 0.049 0.000 0.948 40 D HN 0.392 nan 8.370 nan 0.000 0.460 41 S N -0.176 115.575 115.700 0.084 0.000 2.371 41 S HA -0.074 4.397 4.470 0.002 0.000 0.224 41 S C 1.625 176.290 174.600 0.109 0.000 1.029 41 S CA 0.142 58.390 58.200 0.080 0.000 0.978 41 S CB -0.247 62.990 63.200 0.062 0.000 0.833 41 S HN 0.228 nan 8.310 nan 0.000 0.466 42 F N 2.473 122.421 119.950 -0.003 0.000 2.095 42 F HA -0.104 4.424 4.527 0.002 0.000 0.298 42 F C 1.776 177.640 175.800 0.106 0.000 1.104 42 F CA 1.379 59.385 58.000 0.010 0.000 1.232 42 F CB -0.349 38.607 39.000 -0.073 0.000 0.987 42 F HN 0.104 nan 8.300 nan 0.000 0.475 43 L N 0.033 121.411 121.223 0.258 0.000 2.083 43 L HA -0.236 4.105 4.340 0.002 0.000 0.209 43 L C 2.513 179.513 176.870 0.216 0.000 1.083 43 L CA 1.321 56.351 54.840 0.317 0.000 0.752 43 L CB -0.750 41.555 42.059 0.411 0.000 0.899 43 L HN 0.066 nan 8.230 nan 0.000 0.433 44 K N -0.077 120.394 120.400 0.118 0.000 2.032 44 K HA -0.157 4.164 4.320 0.002 0.000 0.209 44 K C 2.087 178.685 176.600 -0.004 0.000 1.048 44 K CA 1.419 57.737 56.287 0.052 0.000 0.927 44 K CB -0.395 32.127 32.500 0.037 0.000 0.712 44 K HN 0.149 nan 8.250 nan 0.000 0.441 45 V N 2.020 121.900 119.914 -0.057 0.000 2.324 45 V HA -0.259 3.862 4.120 0.002 0.000 0.250 45 V C 2.083 178.119 176.094 -0.097 0.000 1.060 45 V CA 1.853 64.092 62.300 -0.100 0.000 1.042 45 V CB -0.486 31.228 31.823 -0.181 0.000 0.650 45 V HN 0.379 nan 8.190 nan 0.000 0.450 46 E N -0.115 120.023 120.200 -0.104 0.000 2.072 46 E HA -0.144 4.207 4.350 0.002 0.000 0.191 46 E C 2.259 178.872 176.600 0.021 0.000 0.985 46 E CA 1.056 57.459 56.400 0.005 0.000 0.801 46 E CB -0.192 29.607 29.700 0.164 0.000 0.750 46 E HN 0.506 nan 8.360 nan 0.000 0.452 47 L N 0.921 122.145 121.223 0.001 0.000 2.083 47 L HA -0.202 4.139 4.340 0.002 0.000 0.209 47 L C 2.641 179.464 176.870 -0.077 0.000 1.083 47 L CA 1.095 55.864 54.840 -0.119 0.000 0.752 47 L CB -0.255 41.704 42.059 -0.166 0.000 0.899 47 L HN 0.106 nan 8.230 nan 0.000 0.433 48 E N 0.814 120.987 120.200 -0.044 0.000 2.047 48 E HA -0.244 4.107 4.350 0.002 0.000 0.191 48 E C 2.025 178.611 176.600 -0.024 0.000 0.987 48 E CA 1.222 57.602 56.400 -0.033 0.000 0.799 48 E CB -0.355 29.332 29.700 -0.021 0.000 0.752 48 E HN 0.266 nan 8.360 nan 0.000 0.449 49 L N 1.052 122.265 121.223 -0.018 0.000 2.043 49 L HA -0.210 4.131 4.340 0.002 0.000 0.212 49 L C 1.666 178.535 176.870 -0.002 0.000 1.075 49 L CA 2.295 57.133 54.840 -0.003 0.000 0.752 49 L CB -0.829 41.234 42.059 0.006 0.000 0.891 49 L HN 0.203 nan 8.230 nan 0.000 0.432 50 N N -0.856 117.832 118.700 -0.020 0.000 2.104 50 N HA -0.249 4.492 4.740 0.002 0.000 0.190 50 N C 1.793 177.290 175.510 -0.022 0.000 1.024 50 N CA 1.373 54.406 53.050 -0.028 0.000 0.853 50 N CB -0.320 38.120 38.487 -0.079 0.000 1.008 50 N HN 0.347 nan 8.380 nan 0.000 0.424 51 L N 1.835 123.037 121.223 -0.035 0.000 1.994 51 L HA -0.162 4.179 4.340 0.002 0.000 0.208 51 L C 1.788 178.655 176.870 -0.006 0.000 1.071 51 L CA 1.797 56.621 54.840 -0.027 0.000 0.745 51 L CB -0.339 41.699 42.059 -0.036 0.000 0.892 51 L HN 0.009 nan 8.230 nan 0.000 0.431 52 K N -0.678 119.722 120.400 -0.000 0.000 2.097 52 K HA -0.135 4.186 4.320 0.002 0.000 0.206 52 K C 2.056 178.673 176.600 0.029 0.000 1.049 52 K CA 1.668 57.962 56.287 0.011 0.000 0.933 52 K CB -0.346 32.162 32.500 0.013 0.000 0.717 52 K HN 0.363 nan 8.250 nan 0.000 0.442 53 L N 1.092 122.342 121.223 0.046 0.000 2.201 53 L HA -0.134 4.207 4.340 0.002 0.000 0.212 53 L C 2.462 179.389 176.870 0.095 0.000 1.105 53 L CA 1.074 55.969 54.840 0.092 0.000 0.775 53 L CB -0.573 41.554 42.059 0.115 0.000 0.913 53 L HN 0.233 nan 8.230 nan 0.000 0.440 54 S N -0.814 114.920 115.700 0.057 0.000 2.507 54 S HA -0.083 4.388 4.470 0.002 0.000 0.235 54 S C 1.510 176.136 174.600 0.044 0.000 0.988 54 S CA 0.758 58.992 58.200 0.056 0.000 0.944 54 S CB -0.359 62.856 63.200 0.025 0.000 0.762 54 S HN 0.444 nan 8.310 nan 0.000 0.526 55 N N 1.049 119.764 118.700 0.025 0.000 2.412 55 N HA 0.286 5.027 4.740 0.002 0.000 0.184 55 N C 0.282 175.778 175.510 -0.023 0.000 1.101 55 N CA 0.129 53.180 53.050 0.003 0.000 0.881 55 N CB -0.129 38.354 38.487 -0.007 0.000 0.969 55 N HN 0.467 nan 8.380 nan 0.000 0.459 56 L N 0.913 122.118 121.223 -0.029 0.000 2.466 56 L HA 0.280 4.621 4.340 0.002 0.000 0.257 56 L C 0.109 176.857 176.870 -0.204 0.000 1.189 56 L CA -0.600 54.139 54.840 -0.167 0.000 0.813 56 L CB 0.890 42.793 42.059 -0.260 0.000 1.118 56 L HN -0.191 nan 8.230 nan 0.000 0.471 57 V N -0.721 118.986 119.914 -0.344 0.000 2.588 57 V HA 0.487 4.607 4.120 0.002 0.000 0.304 57 V C -0.678 175.192 176.094 -0.374 0.000 1.042 57 V CA -0.776 61.393 62.300 -0.219 0.000 0.877 57 V CB 1.387 33.154 31.823 -0.093 0.000 0.996 57 V HN 0.381 nan 8.190 nan 0.000 0.425 58 F N 3.002 122.979 119.950 0.045 0.000 2.483 58 F HA 0.820 5.348 4.527 0.001 0.000 0.329 58 F C 0.581 176.385 175.800 0.007 0.000 1.064 58 F CA -0.251 57.768 58.000 0.032 0.000 0.986 58 F CB 1.892 40.948 39.000 0.094 0.000 1.218 58 F HN 0.754 nan 8.300 nan 0.000 0.484 59 Q N 0.151 120.053 119.800 0.170 0.000 2.878 59 Q HA 0.574 4.915 4.340 0.002 0.000 0.341 59 Q C -1.450 174.587 176.000 0.062 0.000 0.824 59 Q CA -0.753 55.100 55.803 0.083 0.000 0.811 59 Q CB 2.471 31.228 28.738 0.032 0.000 1.364 59 Q HN 0.649 nan 8.270 nan 0.000 0.514 60 D N -0.694 119.722 120.400 0.027 0.000 5.113 60 D HA -0.138 4.503 4.640 0.002 0.000 0.140 60 D C -1.869 174.438 176.300 0.012 0.000 0.607 60 D CA 1.414 55.421 54.000 0.012 0.000 1.165 60 D CB -1.789 39.018 40.800 0.011 0.000 0.819 60 D HN 0.600 nan 8.370 nan 0.000 0.572 61 P HA 0.268 nan 4.420 nan 0.000 0.252 61 P C -0.208 177.121 177.300 0.048 0.000 1.218 61 P CA 0.422 63.545 63.100 0.039 0.000 0.807 61 P CB 0.446 32.160 31.700 0.023 0.000 1.072 62 V N 2.451 122.389 119.914 0.040 0.000 2.455 62 V HA 0.078 4.199 4.120 0.002 0.000 0.273 62 V C 1.368 177.486 176.094 0.040 0.000 1.045 62 V CA 0.275 62.608 62.300 0.055 0.000 0.976 62 V CB 1.271 33.145 31.823 0.086 0.000 0.993 62 V HN 0.060 nan 8.190 nan 0.000 0.475 63 Q N 3.337 123.143 119.800 0.009 0.000 2.431 63 Q HA 0.221 4.562 4.340 0.002 0.000 0.244 63 Q C -0.641 175.031 176.000 -0.546 0.000 0.880 63 Q CA 0.761 56.426 55.803 -0.229 0.000 0.954 63 Q CB 1.002 29.597 28.738 -0.237 0.000 1.105 63 Q HN 0.766 nan 8.270 nan 0.000 0.558 64 Y N -0.541 119.782 120.300 0.039 0.000 2.499 64 Y HA 0.564 5.114 4.550 0.000 0.000 0.347 64 Y C -0.358 175.478 175.900 -0.106 0.000 0.987 64 Y CA -1.199 56.901 58.100 0.001 0.000 1.044 64 Y CB 2.045 40.469 38.460 -0.060 0.000 1.245 64 Y HN -0.398 nan 8.280 nan 0.000 0.461 65 V N 3.458 123.432 119.914 0.100 0.000 2.524 65 V HA 0.374 4.495 4.120 0.002 0.000 0.297 65 V C -1.389 174.792 176.094 0.145 0.000 1.035 65 V CA -1.046 61.199 62.300 -0.090 0.000 0.867 65 V CB 0.946 32.744 31.823 -0.041 0.000 1.004 65 V HN 0.515 nan 8.190 nan 0.000 0.426 66 Y N 2.256 122.461 120.300 -0.158 0.000 2.409 66 Y HA 0.460 5.011 4.550 0.002 0.000 0.339 66 Y C 0.448 176.322 175.900 -0.043 0.000 1.033 66 Y CA -2.060 56.046 58.100 0.010 0.000 1.094 66 Y CB 1.726 40.226 38.460 0.067 0.000 1.210 66 Y HN 0.670 nan 8.280 nan 0.000 0.456 67 N N 4.581 123.414 118.700 0.222 0.000 2.626 67 N HA 0.262 5.003 4.740 0.002 0.000 0.242 67 N C -2.174 173.199 175.510 -0.229 0.000 1.005 67 N CA -1.921 51.136 53.050 0.011 0.000 0.905 67 N CB 1.360 39.844 38.487 -0.005 0.000 1.128 67 N HN 0.198 nan 8.380 nan 0.000 0.512 68 P HA -0.075 nan 4.420 nan 0.000 0.230 68 P C 0.983 177.980 177.300 -0.505 0.000 1.158 68 P CA 0.683 63.219 63.100 -0.940 0.000 0.769 68 P CB 0.293 31.739 31.700 -0.424 0.000 0.807 69 L N -1.488 119.588 121.223 -0.244 0.000 2.622 69 L HA -0.032 4.309 4.340 0.002 0.000 0.233 69 L C 2.024 178.941 176.870 0.080 0.000 1.156 69 L CA 0.501 55.334 54.840 -0.011 0.000 0.866 69 L CB -0.473 41.598 42.059 0.021 0.000 0.980 69 L HN -0.102 nan 8.230 nan 0.000 0.448 70 V N -0.999 118.859 119.914 -0.095 0.000 2.484 70 V HA -0.204 3.917 4.120 0.002 0.000 0.236 70 V C 1.965 178.063 176.094 0.008 0.000 1.062 70 V CA 1.095 63.375 62.300 -0.034 0.000 1.081 70 V CB -0.568 31.257 31.823 0.003 0.000 0.751 70 V HN 0.420 nan 8.190 nan 0.000 0.484 71 Y N 0.770 121.111 120.300 0.069 0.000 2.544 71 Y HA 0.581 5.132 4.550 0.002 0.000 0.286 71 Y C 1.353 177.311 175.900 0.097 0.000 1.141 71 Y CA 0.541 58.675 58.100 0.057 0.000 1.299 71 Y CB -0.460 37.990 38.460 -0.018 0.000 1.030 71 Y HN 0.096 nan 8.280 nan 0.000 0.543 72 A N 0.498 123.162 122.820 -0.260 0.000 2.749 72 A HA 0.148 4.469 4.320 0.002 0.000 0.299 72 A C 1.193 178.848 177.584 0.117 0.000 1.105 72 A CA -0.606 51.430 52.037 -0.002 0.000 0.987 72 A CB -1.319 17.637 19.000 -0.073 0.000 1.180 72 A HN 0.758 nan 8.150 nan 0.000 0.528 73 W N 0.634 121.930 121.300 -0.006 0.000 2.338 73 W HA -0.303 4.358 4.660 0.002 0.000 0.304 73 W C 1.715 178.322 176.519 0.146 0.000 1.212 73 W CA 2.094 59.486 57.345 0.078 0.000 1.264 73 W CB -0.149 29.344 29.460 0.055 0.000 1.142 73 W HN 0.524 nan 8.180 nan 0.000 0.512 74 A N 1.523 124.434 122.820 0.151 0.000 1.858 74 A HA -0.198 4.122 4.320 0.002 0.000 0.216 74 A C -0.146 177.421 177.584 -0.029 0.000 1.190 74 A CA 2.100 54.152 52.037 0.025 0.000 0.617 74 A CB -2.270 16.794 19.000 0.106 0.000 0.827 74 A HN 0.258 nan 8.150 nan 0.000 0.443 75 P HA -0.143 nan 4.420 nan 0.000 0.221 75 P C 1.150 178.493 177.300 0.073 0.000 1.150 75 P CA 1.672 64.839 63.100 0.111 0.000 0.800 75 P CB -0.269 31.638 31.700 0.345 0.000 0.787 76 H N 1.185 120.223 119.070 -0.052 0.000 2.319 76 H HA -0.153 4.404 4.556 0.001 0.000 0.299 76 H C 2.169 177.399 175.328 -0.162 0.000 1.092 76 H CA 2.361 58.363 56.048 -0.078 0.000 1.302 76 H CB -0.288 29.400 29.762 -0.122 0.000 1.373 76 H HN 0.153 nan 8.280 nan 0.000 0.497 77 E N -0.421 119.471 120.200 -0.515 0.000 2.158 77 E HA -0.128 4.223 4.350 0.002 0.000 0.191 77 E C 1.773 178.184 176.600 -0.315 0.000 0.982 77 E CA 0.864 56.902 56.400 -0.603 0.000 0.823 77 E CB -0.077 29.151 29.700 -0.786 0.000 0.766 77 E HN 0.644 nan 8.360 nan 0.000 0.468 78 N N -0.623 117.951 118.700 -0.211 0.000 2.120 78 N HA -0.210 4.530 4.740 0.002 0.000 0.188 78 N C 1.719 177.141 175.510 -0.147 0.000 1.024 78 N CA 1.217 54.174 53.050 -0.155 0.000 0.852 78 N CB -0.251 38.176 38.487 -0.101 0.000 1.003 78 N HN 0.234 nan 8.380 nan 0.000 0.424 79 Y N 1.933 122.113 120.300 -0.201 0.000 2.145 79 Y HA -0.193 4.357 4.550 0.001 0.000 0.286 79 Y C 2.078 177.905 175.900 -0.121 0.000 1.145 79 Y CA 1.178 59.210 58.100 -0.114 0.000 1.148 79 Y CB -0.555 37.852 38.460 -0.089 0.000 0.981 79 Y HN -0.198 nan 8.280 nan 0.000 0.507 80 V N 0.939 120.645 119.914 -0.347 0.000 2.307 80 V HA -0.275 3.846 4.120 0.002 0.000 0.245 80 V C 2.414 178.296 176.094 -0.353 0.000 1.045 80 V CA 2.113 64.195 62.300 -0.363 0.000 1.024 80 V CB -0.740 30.990 31.823 -0.155 0.000 0.651 80 V HN 0.418 nan 8.190 nan 0.000 0.449 81 Q N -0.142 119.485 119.800 -0.288 0.000 2.170 81 Q HA -0.159 4.182 4.340 0.002 0.000 0.203 81 Q C 2.309 178.099 176.000 -0.350 0.000 0.976 81 Q CA 2.048 57.692 55.803 -0.265 0.000 0.858 81 Q CB -0.657 27.960 28.738 -0.201 0.000 0.907 81 Q HN 0.641 nan 8.270 nan 0.000 0.433 82 T N -0.384 113.880 114.554 -0.484 0.000 2.896 82 T HA -0.055 4.296 4.350 0.002 0.000 0.263 82 T C 0.800 174.982 174.700 -0.864 0.000 1.050 82 T CA 0.897 62.562 62.100 -0.726 0.000 1.140 82 T CB -0.076 68.167 68.868 -1.042 0.000 0.877 82 T HN 0.235 nan 8.240 nan 0.000 0.457 83 Y N -0.642 119.342 120.300 -0.526 0.000 2.481 83 Y HA 0.406 4.957 4.550 0.001 0.000 0.247 83 Y C 1.093 176.726 175.900 -0.446 0.000 1.151 83 Y CA -1.460 56.237 58.100 -0.673 0.000 1.238 83 Y CB 0.347 37.906 38.460 -1.502 0.000 1.179 83 Y HN 0.165 nan 8.280 nan 0.000 0.524 84 C N 1.024 120.091 119.300 -0.388 0.000 2.987 84 C HA 0.367 4.827 4.460 0.002 0.000 0.262 84 C C 1.377 176.154 174.990 -0.355 0.000 1.531 84 C CA -0.430 58.255 59.018 -0.555 0.000 1.571 84 C CB -1.621 25.489 27.740 -1.051 0.000 2.381 84 C HN 0.417 nan 8.230 nan 0.000 0.519 85 K N 1.008 121.267 120.400 -0.235 0.000 2.356 85 K HA 0.123 4.444 4.320 0.002 0.000 0.195 85 K C 0.935 177.457 176.600 -0.130 0.000 1.037 85 K CA 0.577 56.761 56.287 -0.172 0.000 1.014 85 K CB 0.339 32.752 32.500 -0.145 0.000 0.815 85 K HN 0.690 nan 8.250 nan 0.000 0.507 86 S N -0.946 114.678 115.700 -0.126 0.000 2.720 86 S HA 0.463 4.934 4.470 0.002 0.000 0.287 86 S C -0.938 173.603 174.600 -0.099 0.000 1.168 86 S CA -1.202 56.946 58.200 -0.088 0.000 0.832 86 S CB 1.477 64.644 63.200 -0.054 0.000 1.166 86 S HN -0.138 nan 8.310 nan 0.000 0.493 87 K N 0.978 121.343 120.400 -0.059 0.000 2.440 87 K HA 0.318 4.639 4.320 0.002 0.000 0.270 87 K C -0.271 176.320 176.600 -0.014 0.000 0.980 87 K CA 0.208 56.470 56.287 -0.041 0.000 0.953 87 K CB 0.265 32.758 32.500 -0.011 0.000 0.925 87 K HN 0.366 nan 8.250 nan 0.000 0.497 88 K N 1.816 122.212 120.400 -0.005 0.000 2.259 88 K HA 0.129 4.450 4.320 0.002 0.000 0.249 88 K C 0.408 177.034 176.600 0.043 0.000 0.942 88 K CA -0.618 55.691 56.287 0.038 0.000 0.816 88 K CB 1.818 34.343 32.500 0.042 0.000 1.155 88 K HN 0.521 nan 8.250 nan 0.000 0.428 89 E N 0.659 120.890 120.200 0.052 0.000 2.127 89 E HA 0.034 4.385 4.350 0.002 0.000 0.191 89 E C -0.304 176.286 176.600 -0.018 0.000 0.964 89 E CA 0.644 57.046 56.400 0.003 0.000 0.832 89 E CB 0.539 30.216 29.700 -0.038 0.000 0.790 89 E HN 0.289 nan 8.360 nan 0.000 0.465 90 V N 1.732 121.632 119.914 -0.024 0.000 2.540 90 V HA 0.401 4.522 4.120 0.002 0.000 0.302 90 V C -1.006 175.066 176.094 -0.037 0.000 1.035 90 V CA -0.977 61.262 62.300 -0.101 0.000 0.873 90 V CB 1.652 33.346 31.823 -0.216 0.000 0.992 90 V HN 0.172 nan 8.190 nan 0.000 0.428 91 L N 5.366 126.566 121.223 -0.038 0.000 2.319 91 L HA 0.652 4.993 4.340 0.002 0.000 0.281 91 L C -0.898 176.007 176.870 0.058 0.000 1.005 91 L CA 0.016 54.943 54.840 0.144 0.000 0.828 91 L CB 0.934 43.131 42.059 0.230 0.000 1.227 91 L HN 0.448 nan 8.230 nan 0.000 0.415 92 F N 5.569 125.666 119.950 0.245 0.000 2.427 92 F HA 0.413 4.941 4.527 0.001 0.000 0.352 92 F C 0.157 176.152 175.800 0.325 0.000 1.100 92 F CA -0.129 58.040 58.000 0.282 0.000 1.191 92 F CB 0.951 40.159 39.000 0.348 0.000 1.128 92 F HN 0.290 nan 8.300 nan 0.000 0.533 93 L N 3.469 124.972 121.223 0.465 0.000 2.343 93 L HA 0.604 4.945 4.340 0.002 0.000 0.278 93 L C 0.144 177.246 176.870 0.388 0.000 0.996 93 L CA -0.253 54.822 54.840 0.391 0.000 0.831 93 L CB 1.067 43.310 42.059 0.306 0.000 1.232 93 L HN 0.764 nan 8.230 nan 0.000 0.413 94 G N 2.598 111.596 108.800 0.330 0.000 2.532 94 G HA2 0.275 4.236 3.960 0.002 0.000 0.291 94 G HA3 0.275 4.236 3.960 0.002 0.000 0.291 94 G C 0.257 175.288 174.900 0.218 0.000 1.349 94 G CA -0.451 44.812 45.100 0.271 0.000 1.038 94 G HN 0.707 nan 8.290 nan 0.000 0.518 95 M N -0.596 119.121 119.600 0.195 0.000 2.369 95 M HA 0.189 4.670 4.480 0.002 0.000 0.254 95 M C 0.378 176.741 176.300 0.104 0.000 1.136 95 M CA 0.794 56.246 55.300 0.253 0.000 1.190 95 M CB 0.169 32.859 32.600 0.149 0.000 1.289 95 M HN 0.727 nan 8.290 nan 0.000 0.468 96 N N -0.657 118.013 118.700 -0.050 0.000 3.116 96 N HA 0.375 5.116 4.740 0.002 0.000 0.244 96 N C -3.177 172.214 175.510 -0.197 0.000 1.485 96 N CA -1.369 51.621 53.050 -0.101 0.000 0.884 96 N CB 0.125 38.589 38.487 -0.040 0.000 1.415 96 N HN -0.115 nan 8.380 nan 0.000 0.524 97 P HA 0.213 nan 4.420 nan 0.000 0.265 97 P C 0.127 177.306 177.300 -0.202 0.000 1.193 97 P CA 0.294 63.272 63.100 -0.204 0.000 0.765 97 P CB 0.227 31.831 31.700 -0.160 0.000 0.823 98 G N 3.975 112.654 108.800 -0.203 0.000 2.504 98 G HA2 0.303 4.264 3.960 0.002 0.000 0.288 98 G HA3 0.303 4.264 3.960 0.002 0.000 0.288 98 G C -1.660 173.084 174.900 -0.261 0.000 1.182 98 G CA -1.316 43.658 45.100 -0.210 0.000 0.894 98 G HN 0.272 nan 8.290 nan 0.000 0.521 99 P HA -0.052 nan 4.420 nan 0.000 0.220 99 P C 0.653 177.627 177.300 -0.543 0.000 1.148 99 P CA 1.080 63.822 63.100 -0.597 0.000 0.803 99 P CB 0.124 31.229 31.700 -0.993 0.000 0.782 100 F N -1.268 118.666 119.950 -0.027 0.000 2.678 100 F HA 0.386 4.914 4.527 0.001 0.000 0.305 100 F C 2.084 177.869 175.800 -0.025 0.000 1.090 100 F CA -0.072 57.915 58.000 -0.022 0.000 1.272 100 F CB -0.670 38.321 39.000 -0.016 0.000 1.060 100 F HN -0.078 nan 8.300 nan 0.000 0.576 101 G N -0.236 108.606 108.800 0.071 0.000 2.583 101 G HA2 0.052 4.013 3.960 0.002 0.000 0.214 101 G HA3 0.052 4.013 3.960 0.002 0.000 0.214 101 G C 1.360 176.252 174.900 -0.013 0.000 2.072 101 G CA 0.237 45.368 45.100 0.053 0.000 0.745 101 G HN 0.105 nan 8.290 nan 0.000 0.762 102 M N 1.047 120.620 119.600 -0.045 0.000 2.144 102 M HA -0.016 4.465 4.480 0.002 0.000 0.260 102 M C 2.526 178.796 176.300 -0.050 0.000 1.067 102 M CA 2.106 57.367 55.300 -0.065 0.000 1.095 102 M CB -0.111 32.422 32.600 -0.112 0.000 1.365 102 M HN 0.309 nan 8.290 nan 0.000 0.406 103 A N -0.152 122.651 122.820 -0.029 0.000 2.024 103 A HA -0.193 4.128 4.320 0.002 0.000 0.220 103 A C 1.961 179.629 177.584 0.140 0.000 1.164 103 A CA 1.654 53.734 52.037 0.073 0.000 0.643 103 A CB -0.459 18.579 19.000 0.062 0.000 0.806 103 A HN 0.698 nan 8.150 nan 0.000 0.451 104 Q N -1.349 118.472 119.800 0.034 0.000 2.304 104 Q HA -0.028 4.312 4.340 0.002 0.000 0.204 104 Q C 2.043 177.938 176.000 -0.174 0.000 0.936 104 Q CA 1.827 57.616 55.803 -0.025 0.000 0.878 104 Q CB -0.572 28.129 28.738 -0.062 0.000 0.983 104 Q HN 0.799 nan 8.270 nan 0.000 0.516 105 T N -3.415 110.999 114.554 -0.233 0.000 3.022 105 T HA 0.321 4.671 4.350 0.002 0.000 0.250 105 T C 1.354 176.015 174.700 -0.064 0.000 1.060 105 T CA 0.693 62.566 62.100 -0.378 0.000 1.013 105 T CB 0.486 69.134 68.868 -0.367 0.000 0.982 105 T HN 0.402 nan 8.240 nan 0.000 0.508 106 G N 0.859 109.636 108.800 -0.037 0.000 2.155 106 G HA2 -0.216 3.745 3.960 0.002 0.000 0.257 106 G HA3 -0.216 3.745 3.960 0.002 0.000 0.257 106 G C 0.015 174.986 174.900 0.118 0.000 0.983 106 G CA 0.219 45.337 45.100 0.031 0.000 0.676 106 G HN 0.766 nan 8.290 nan 0.000 0.528 107 V N 1.163 121.079 119.914 0.005 0.000 2.495 107 V HA 0.490 4.611 4.120 0.002 0.000 0.298 107 V C -1.908 174.138 176.094 -0.081 0.000 1.031 107 V CA -1.924 60.282 62.300 -0.158 0.000 0.871 107 V CB 2.150 33.837 31.823 -0.226 0.000 0.988 107 V HN 0.024 nan 8.190 nan 0.000 0.432 108 P HA 0.064 nan 4.420 nan 0.000 0.263 108 P C 0.098 177.482 177.300 0.140 0.000 1.175 108 P CA 0.447 63.536 63.100 -0.017 0.000 0.761 108 P CB -0.062 31.700 31.700 0.104 0.000 0.794 109 F N 0.420 120.313 119.950 -0.095 0.000 3.100 109 F HA -0.192 4.336 4.527 0.002 0.000 0.283 109 F C 1.440 177.383 175.800 0.237 0.000 0.900 109 F CA 1.272 59.196 58.000 -0.127 0.000 1.010 109 F CB -2.244 36.320 39.000 -0.727 0.000 1.029 109 F HN 0.454 nan 8.300 nan 0.000 0.637 110 G N 1.126 110.072 108.800 0.243 0.000 3.455 110 G HA2 0.089 4.050 3.960 0.002 0.000 0.250 110 G HA3 0.089 4.050 3.960 0.002 0.000 0.250 110 G C 0.400 175.399 174.900 0.165 0.000 1.071 110 G CA -0.254 44.967 45.100 0.201 0.000 1.812 110 G HN 0.397 nan 8.290 nan 0.000 0.643 111 E N 0.474 120.831 120.200 0.260 0.000 2.529 111 E HA -0.041 4.310 4.350 0.002 0.000 0.259 111 E C 1.241 177.966 176.600 0.208 0.000 0.966 111 E CA -0.188 56.345 56.400 0.223 0.000 0.937 111 E CB 1.074 30.927 29.700 0.255 0.000 0.923 111 E HN 0.085 nan 8.360 nan 0.000 0.468 112 V N 5.272 125.275 119.914 0.148 0.000 2.295 112 V HA -0.324 3.797 4.120 0.002 0.000 0.246 112 V C 1.878 178.093 176.094 0.202 0.000 1.049 112 V CA 2.485 64.868 62.300 0.137 0.000 1.024 112 V CB -0.626 31.245 31.823 0.081 0.000 0.648 112 V HN 0.687 nan 8.190 nan 0.000 0.447 113 N N -1.124 117.682 118.700 0.176 0.000 2.166 113 N HA -0.162 4.579 4.740 0.002 0.000 0.186 113 N C 1.829 177.403 175.510 0.106 0.000 1.019 113 N CA 1.230 54.349 53.050 0.116 0.000 0.856 113 N CB -0.202 38.305 38.487 0.033 0.000 0.993 113 N HN 0.598 nan 8.380 nan 0.000 0.426 114 H N -0.182 118.970 119.070 0.137 0.000 2.403 114 H HA 0.027 4.583 4.556 0.001 0.000 0.298 114 H C 2.123 177.506 175.328 0.092 0.000 1.059 114 H CA 0.750 56.886 56.048 0.148 0.000 1.363 114 H CB 0.122 30.004 29.762 0.201 0.000 1.410 114 H HN 0.063 nan 8.280 nan 0.000 0.528 115 V N 1.356 121.377 119.914 0.179 0.000 2.261 115 V HA -0.267 3.854 4.120 0.002 0.000 0.246 115 V C 2.525 178.708 176.094 0.148 0.000 1.047 115 V CA 1.672 64.032 62.300 0.101 0.000 1.015 115 V CB -0.406 31.532 31.823 0.191 0.000 0.642 115 V HN 0.347 nan 8.190 nan 0.000 0.446 116 R N -0.207 120.414 120.500 0.201 0.000 2.091 116 R HA -0.172 4.169 4.340 0.002 0.000 0.238 116 R C 1.899 178.236 176.300 0.061 0.000 1.136 116 R CA 1.887 58.050 56.100 0.105 0.000 0.959 116 R CB -0.282 30.092 30.300 0.124 0.000 0.856 116 R HN 0.530 nan 8.270 nan 0.000 0.437 117 D N -2.009 118.445 120.400 0.090 0.000 2.379 117 D HA -0.052 4.589 4.640 0.002 0.000 0.218 117 D C 1.239 177.642 176.300 0.171 0.000 1.006 117 D CA 0.509 54.560 54.000 0.086 0.000 0.893 117 D CB 0.069 40.898 40.800 0.048 0.000 1.019 117 D HN 0.205 nan 8.370 nan 0.000 0.503 118 W N 0.901 122.192 121.300 -0.014 0.000 2.850 118 W HA 0.236 4.897 4.660 0.001 0.000 0.260 118 W C 1.639 178.170 176.519 0.020 0.000 1.129 118 W CA 0.294 57.646 57.345 0.012 0.000 1.587 118 W CB -0.286 29.199 29.460 0.041 0.000 1.041 118 W HN -0.229 nan 8.180 nan 0.000 0.614 119 L N 0.827 122.016 121.223 -0.056 0.000 2.141 119 L HA -0.092 4.249 4.340 0.002 0.000 0.209 119 L C 0.890 177.775 176.870 0.026 0.000 1.094 119 L CA 1.394 56.133 54.840 -0.167 0.000 0.763 119 L CB -0.855 41.097 42.059 -0.179 0.000 0.908 119 L HN 0.098 nan 8.230 nan 0.000 0.437 120 Q N 0.116 119.923 119.800 0.011 0.000 2.478 120 Q HA -0.184 4.157 4.340 0.002 0.000 0.286 120 Q C -0.642 175.335 176.000 -0.037 0.000 1.299 120 Q CA 0.309 56.102 55.803 -0.016 0.000 0.826 120 Q CB -1.367 27.352 28.738 -0.032 0.000 1.199 120 Q HN 0.306 nan 8.270 nan 0.000 0.451 121 I N 0.875 121.436 120.570 -0.015 0.000 2.377 121 I HA 0.459 4.630 4.170 0.002 0.000 0.293 121 I C 0.560 176.535 176.117 -0.237 0.000 0.987 121 I CA 0.109 61.384 61.300 -0.041 0.000 1.185 121 I CB 1.677 39.739 38.000 0.104 0.000 1.341 121 I HN 0.187 nan 8.210 nan 0.000 0.455 122 E N 2.397 122.371 120.200 -0.377 0.000 2.445 122 E HA 0.784 5.135 4.350 0.002 0.000 0.279 122 E C -0.915 175.445 176.600 -0.398 0.000 1.018 122 E CA -1.053 54.822 56.400 -0.875 0.000 0.816 122 E CB 3.224 32.481 29.700 -0.738 0.000 1.356 122 E HN 0.799 nan 8.360 nan 0.000 0.462 123 G N 1.221 109.838 108.800 -0.306 0.000 2.361 123 G HA2 0.287 4.248 3.960 0.002 0.000 0.299 123 G HA3 0.287 4.248 3.960 0.002 0.000 0.299 123 G C -3.136 171.828 174.900 0.107 0.000 1.544 123 G CA -0.908 44.175 45.100 -0.028 0.000 0.860 123 G HN 0.253 nan 8.290 nan 0.000 0.610 124 P HA 0.494 nan 4.420 nan 0.000 0.271 124 P C -0.505 176.914 177.300 0.199 0.000 1.216 124 P CA -0.287 62.901 63.100 0.146 0.000 0.776 124 P CB 1.674 33.437 31.700 0.104 0.000 0.881 125 V N 2.117 122.156 119.914 0.208 0.000 2.531 125 V HA 0.340 4.461 4.120 0.002 0.000 0.301 125 V C 0.941 177.140 176.094 0.175 0.000 1.034 125 V CA -0.245 62.186 62.300 0.218 0.000 0.865 125 V CB 1.481 33.435 31.823 0.219 0.000 0.995 125 V HN 0.828 nan 8.190 nan 0.000 0.424 126 S N 4.948 120.771 115.700 0.206 0.000 2.430 126 S HA 0.671 5.142 4.470 0.002 0.000 0.246 126 S C -0.228 174.382 174.600 0.017 0.000 1.155 126 S CA -0.356 57.918 58.200 0.123 0.000 1.054 126 S CB 1.144 64.413 63.200 0.115 0.000 1.154 126 S HN 0.844 nan 8.310 nan 0.000 0.482 127 K N -0.068 120.270 120.400 -0.104 0.000 2.477 127 K HA 0.702 5.023 4.320 0.002 0.000 0.255 127 K C -3.282 173.016 176.600 -0.503 0.000 0.952 127 K CA -2.157 53.870 56.287 -0.434 0.000 0.826 127 K CB 1.289 33.610 32.500 -0.298 0.000 1.331 127 K HN 0.268 nan 8.250 nan 0.000 0.437 128 P HA -0.050 nan 4.420 nan 0.000 0.269 128 P C -0.227 176.933 177.300 -0.233 0.000 1.217 128 P CA -0.077 62.721 63.100 -0.504 0.000 0.783 128 P CB 0.489 31.668 31.700 -0.868 0.000 0.898 129 E N -0.287 119.873 120.200 -0.066 0.000 2.150 129 E HA -0.012 4.339 4.350 0.002 0.000 0.193 129 E C -0.038 176.565 176.600 0.005 0.000 0.985 129 E CA 0.759 57.147 56.400 -0.019 0.000 0.814 129 E CB -0.077 29.637 29.700 0.022 0.000 0.752 129 E HN 0.123 nan 8.360 nan 0.000 0.466 130 V N 2.200 122.150 119.914 0.059 0.000 2.380 130 V HA 0.192 4.313 4.120 0.002 0.000 0.286 130 V C -0.623 175.635 176.094 0.272 0.000 1.015 130 V CA -0.604 61.794 62.300 0.163 0.000 0.834 130 V CB 1.408 33.357 31.823 0.211 0.000 1.009 130 V HN 0.064 nan 8.190 nan 0.000 0.428 131 E N 2.999 123.266 120.200 0.112 0.000 2.197 131 E HA 0.292 4.643 4.350 0.002 0.000 0.281 131 E C -0.278 176.295 176.600 -0.044 0.000 0.995 131 E CA -0.657 55.781 56.400 0.062 0.000 0.808 131 E CB 1.030 30.674 29.700 -0.093 0.000 1.093 131 E HN 0.648 nan 8.360 nan 0.000 0.394 132 H N 4.622 123.411 119.070 -0.468 0.000 2.964 132 H HA -0.006 4.551 4.556 0.002 0.000 0.328 132 H C -1.786 173.388 175.328 -0.258 0.000 1.030 132 H CA -1.251 54.360 56.048 -0.728 0.000 1.445 132 H CB 1.038 30.183 29.762 -1.029 0.000 1.449 132 H HN 0.359 nan 8.280 nan 0.000 0.581 133 P HA -0.129 nan 4.420 nan 0.000 0.217 133 P C 1.037 178.358 177.300 0.035 0.000 1.148 133 P CA 1.626 64.646 63.100 -0.133 0.000 0.828 133 P CB 0.281 31.864 31.700 -0.195 0.000 0.783 134 K N -1.244 119.293 120.400 0.227 0.000 2.404 134 K HA 0.090 4.411 4.320 0.002 0.000 0.194 134 K C 0.486 177.158 176.600 0.120 0.000 1.023 134 K CA 0.345 56.733 56.287 0.168 0.000 1.094 134 K CB 0.360 32.974 32.500 0.190 0.000 0.841 134 K HN -0.197 nan 8.250 nan 0.000 0.523 135 R N 1.211 121.784 120.500 0.121 0.000 2.782 135 R HA 0.210 4.551 4.340 0.002 0.000 0.293 135 R C -0.873 175.508 176.300 0.134 0.000 1.333 135 R CA -0.259 55.897 56.100 0.093 0.000 1.479 135 R CB 0.572 30.850 30.300 -0.037 0.000 1.306 135 R HN 0.036 nan 8.270 nan 0.000 0.654 136 R N 0.551 121.092 120.500 0.067 0.000 2.531 136 R HA 0.358 4.699 4.340 0.002 0.000 0.273 136 R C 0.373 176.658 176.300 -0.024 0.000 1.070 136 R CA -0.607 55.485 56.100 -0.014 0.000 1.112 136 R CB 1.048 31.333 30.300 -0.025 0.000 1.049 136 R HN 0.008 nan 8.270 nan 0.000 0.508 137 I N 3.402 123.887 120.570 -0.141 0.000 2.337 137 I HA 0.117 4.288 4.170 0.002 0.000 0.291 137 I C 1.282 177.355 176.117 -0.073 0.000 1.046 137 I CA 0.399 61.617 61.300 -0.137 0.000 1.324 137 I CB 0.913 38.686 38.000 -0.378 0.000 1.409 137 I HN 0.571 nan 8.210 nan 0.000 0.494 138 R N 3.480 123.971 120.500 -0.016 0.000 2.437 138 R HA 0.280 4.621 4.340 0.002 0.000 0.257 138 R C 1.175 177.483 176.300 0.013 0.000 0.927 138 R CA 0.292 56.394 56.100 0.003 0.000 1.078 138 R CB 0.790 31.099 30.300 0.015 0.000 1.161 138 R HN 0.958 nan 8.270 nan 0.000 0.529 139 G N 1.548 110.339 108.800 -0.016 0.000 2.583 139 G HA2 -0.377 3.583 3.960 0.002 0.000 0.292 139 G HA3 -0.377 3.583 3.960 0.002 0.000 0.292 139 G C 0.388 175.157 174.900 -0.219 0.000 1.203 139 G CA 0.378 45.422 45.100 -0.093 0.000 0.987 139 G HN 0.259 nan 8.290 nan 0.000 0.554 140 F N 2.363 122.350 119.950 0.062 0.000 2.771 140 F HA 0.237 4.764 4.527 0.001 0.000 0.299 140 F C 2.437 178.261 175.800 0.041 0.000 1.177 140 F CA 1.599 59.630 58.000 0.051 0.000 1.450 140 F CB 0.169 39.194 39.000 0.041 0.000 1.114 140 F HN 0.461 nan 8.300 nan 0.000 0.587 141 E N -1.275 118.998 120.200 0.122 0.000 2.481 141 E HA 0.051 4.402 4.350 0.002 0.000 0.198 141 E C 0.342 176.963 176.600 0.035 0.000 1.027 141 E CA -0.209 56.237 56.400 0.076 0.000 0.900 141 E CB 0.114 29.852 29.700 0.063 0.000 0.993 141 E HN 0.210 nan 8.360 nan 0.000 0.482 142 C N 3.404 122.714 119.300 0.016 0.000 2.592 142 C HA 0.053 4.514 4.460 0.002 0.000 0.408 142 C C -0.769 174.211 174.990 -0.017 0.000 1.436 142 C CA -1.387 57.637 59.018 0.010 0.000 1.595 142 C CB 0.367 28.129 27.740 0.037 0.000 2.487 142 C HN 0.278 nan 8.230 nan 0.000 0.610 143 P HA -0.023 nan 4.420 nan 0.000 0.222 143 P C 0.056 177.274 177.300 -0.136 0.000 1.153 143 P CA 1.045 64.101 63.100 -0.074 0.000 0.798 143 P CB 0.059 31.714 31.700 -0.075 0.000 0.796 144 Q N 0.228 119.870 119.800 -0.263 0.000 2.352 144 Q HA 0.313 4.654 4.340 0.002 0.000 0.260 144 Q C 0.339 176.220 176.000 -0.200 0.000 0.976 144 Q CA 0.056 55.604 55.803 -0.425 0.000 0.881 144 Q CB 0.419 28.439 28.738 -1.197 0.000 1.235 144 Q HN -0.072 nan 8.270 nan 0.000 0.419 145 S N 1.499 117.124 115.700 -0.126 0.000 2.475 145 S HA 0.168 4.639 4.470 0.002 0.000 0.281 145 S C -0.531 174.123 174.600 0.090 0.000 1.198 145 S CA -0.770 57.439 58.200 0.015 0.000 1.063 145 S CB 0.638 63.856 63.200 0.029 0.000 0.972 145 S HN 0.526 nan 8.310 nan 0.000 0.486 146 E N 4.127 124.431 120.200 0.172 0.000 2.265 146 E HA 0.180 4.530 4.350 0.002 0.000 0.272 146 E C 0.798 177.463 176.600 0.108 0.000 1.067 146 E CA -0.121 56.400 56.400 0.201 0.000 0.900 146 E CB 0.473 30.281 29.700 0.180 0.000 1.017 146 E HN 0.461 nan 8.360 nan 0.000 0.431 147 V N 3.773 123.733 119.914 0.077 0.000 2.343 147 V HA -0.268 3.853 4.120 0.002 0.000 0.247 147 V C 2.017 178.073 176.094 -0.063 0.000 1.051 147 V CA 2.064 64.366 62.300 0.003 0.000 1.036 147 V CB -0.527 31.290 31.823 -0.010 0.000 0.654 147 V HN 0.702 nan 8.190 nan 0.000 0.451 148 S N 0.484 116.163 115.700 -0.035 0.000 2.374 148 S HA -0.187 4.284 4.470 0.002 0.000 0.227 148 S C 1.997 176.562 174.600 -0.057 0.000 1.037 148 S CA 1.659 59.812 58.200 -0.078 0.000 1.024 148 S CB -0.659 62.603 63.200 0.104 0.000 0.861 148 S HN 0.723 nan 8.310 nan 0.000 0.456 149 G N 0.533 109.383 108.800 0.083 0.000 2.430 149 G HA2 0.143 4.104 3.960 0.002 0.000 0.216 149 G HA3 0.143 4.104 3.960 0.002 0.000 0.216 149 G C 1.514 176.455 174.900 0.068 0.000 1.146 149 G CA 0.719 45.920 45.100 0.169 0.000 0.793 149 G HN 0.555 nan 8.290 nan 0.000 0.537 150 A N 1.027 123.830 122.820 -0.028 0.000 1.877 150 A HA 0.017 4.338 4.320 0.002 0.000 0.216 150 A C 2.399 179.784 177.584 -0.332 0.000 1.186 150 A CA 1.592 53.505 52.037 -0.206 0.000 0.620 150 A CB -0.390 18.609 19.000 -0.001 0.000 0.822 150 A HN 0.322 nan 8.150 nan 0.000 0.443 151 R N -1.952 118.384 120.500 -0.274 0.000 2.080 151 R HA -0.126 4.215 4.340 0.002 0.000 0.236 151 R C 2.042 178.116 176.300 -0.376 0.000 1.137 151 R CA 1.750 57.635 56.100 -0.360 0.000 0.943 151 R CB -0.541 29.363 30.300 -0.660 0.000 0.846 151 R HN 0.591 nan 8.270 nan 0.000 0.431 152 F N -0.184 119.370 119.950 -0.660 0.000 2.069 152 F HA -0.238 4.290 4.527 0.002 0.000 0.298 152 F C 1.653 177.076 175.800 -0.628 0.000 1.113 152 F CA 1.640 59.218 58.000 -0.705 0.000 1.214 152 F CB -0.312 38.012 39.000 -1.126 0.000 0.978 152 F HN 0.040 nan 8.300 nan 0.000 0.474 153 W N -0.554 120.692 121.300 -0.090 0.000 2.467 153 W HA -0.057 4.604 4.660 0.001 0.000 0.275 153 W C 2.924 179.170 176.519 -0.455 0.000 1.239 153 W CA 0.902 58.126 57.345 -0.201 0.000 1.266 153 W CB -0.797 28.648 29.460 -0.026 0.000 1.112 153 W HN -0.016 nan 8.180 nan 0.000 0.576 154 S N 0.772 116.275 115.700 -0.329 0.000 2.399 154 S HA -0.198 4.273 4.470 0.002 0.000 0.231 154 S C 1.860 176.266 174.600 -0.324 0.000 1.022 154 S CA 1.514 59.581 58.200 -0.222 0.000 0.983 154 S CB -0.418 62.707 63.200 -0.124 0.000 0.803 154 S HN 0.233 nan 8.310 nan 0.000 0.480 155 L N 0.419 121.381 121.223 -0.436 0.000 1.994 155 L HA 0.098 4.439 4.340 0.002 0.000 0.208 155 L C 1.773 178.210 176.870 -0.723 0.000 1.071 155 L CA 2.074 56.551 54.840 -0.604 0.000 0.745 155 L CB -0.915 40.626 42.059 -0.865 0.000 0.892 155 L HN 0.311 nan 8.230 nan 0.000 0.431 156 F N 0.134 119.759 119.950 -0.541 0.000 2.407 156 F HA -0.019 4.509 4.527 0.001 0.000 0.299 156 F C 2.477 177.990 175.800 -0.478 0.000 1.097 156 F CA 1.309 59.017 58.000 -0.486 0.000 1.422 156 F CB -0.688 37.836 39.000 -0.794 0.000 1.067 156 F HN 0.148 nan 8.300 nan 0.000 0.539 157 K N 0.229 120.189 120.400 -0.733 0.000 2.026 157 K HA -0.150 4.171 4.320 0.002 0.000 0.208 157 K C 2.241 178.594 176.600 -0.411 0.000 1.048 157 K CA 1.785 57.422 56.287 -1.084 0.000 0.929 157 K CB -0.233 31.572 32.500 -1.159 0.000 0.713 157 K HN 0.078 nan 8.250 nan 0.000 0.439 158 S N 0.984 116.500 115.700 -0.306 0.000 2.368 158 S HA -0.129 4.342 4.470 0.002 0.000 0.225 158 S C 1.737 176.276 174.600 -0.101 0.000 1.030 158 S CA 1.078 59.175 58.200 -0.172 0.000 0.999 158 S CB -0.247 62.850 63.200 -0.170 0.000 0.844 158 S HN 0.224 nan 8.310 nan 0.000 0.459 159 L N 0.511 121.666 121.223 -0.113 0.000 2.109 159 L HA 0.037 4.378 4.340 0.002 0.000 0.207 159 L C 1.846 178.766 176.870 0.082 0.000 1.086 159 L CA 1.548 56.371 54.840 -0.029 0.000 0.760 159 L CB -0.453 41.574 42.059 -0.054 0.000 0.910 159 L HN 0.374 nan 8.230 nan 0.000 0.437 160 C N -1.982 117.408 119.300 0.151 0.000 3.097 160 C HA 0.647 5.108 4.460 0.002 0.000 0.335 160 C C 1.858 177.020 174.990 0.287 0.000 1.283 160 C CA -0.064 59.113 59.018 0.264 0.000 1.778 160 C CB -0.266 27.729 27.740 0.424 0.000 2.365 160 C HN 0.763 nan 8.230 nan 0.000 0.627 161 G N 0.647 109.616 108.800 0.282 0.000 5.219 161 G HA2 -0.173 3.788 3.960 0.002 0.000 0.267 161 G HA3 -0.173 3.788 3.960 0.002 0.000 0.267 161 G C -0.217 175.018 174.900 0.559 0.000 1.495 161 G CA 0.151 45.434 45.100 0.305 0.000 0.988 161 G HN 0.425 nan 8.290 nan 0.000 0.707 162 Q N 1.514 121.595 119.800 0.467 0.000 2.345 162 Q HA 0.458 4.799 4.340 0.002 0.000 0.268 162 Q C -1.784 174.303 176.000 0.145 0.000 1.054 162 Q CA -1.428 54.556 55.803 0.303 0.000 0.835 162 Q CB 2.516 31.342 28.738 0.146 0.000 1.339 162 Q HN 0.309 nan 8.270 nan 0.000 0.447 163 P HA -0.183 nan 4.420 nan 0.000 0.216 163 P C 0.485 177.894 177.300 0.181 0.000 1.150 163 P CA 1.380 64.147 63.100 -0.554 0.000 0.837 163 P CB 0.471 31.682 31.700 -0.814 0.000 0.786 164 E N -0.498 119.830 120.200 0.213 0.000 2.171 164 E HA -0.145 4.206 4.350 0.002 0.000 0.197 164 E C 2.026 178.744 176.600 0.196 0.000 0.997 164 E CA 1.879 58.426 56.400 0.245 0.000 0.810 164 E CB -1.372 28.410 29.700 0.136 0.000 0.738 164 E HN 0.288 nan 8.360 nan 0.000 0.467 165 T N 0.216 114.883 114.554 0.188 0.000 2.857 165 T HA -0.090 4.261 4.350 0.002 0.000 0.266 165 T C 1.448 176.264 174.700 0.193 0.000 1.048 165 T CA 0.931 63.134 62.100 0.172 0.000 1.139 165 T CB -0.344 68.644 68.868 0.199 0.000 0.874 165 T HN 0.185 nan 8.240 nan 0.000 0.455 166 F N 1.399 121.402 119.950 0.089 0.000 2.113 166 F HA 0.032 4.560 4.527 0.001 0.000 0.297 166 F C 1.381 177.096 175.800 -0.141 0.000 1.103 166 F CA 1.028 58.987 58.000 -0.067 0.000 1.248 166 F CB -0.453 38.411 39.000 -0.226 0.000 0.999 166 F HN 0.105 nan 8.300 nan 0.000 0.475 167 F N 0.588 120.613 119.950 0.125 0.000 2.780 167 F HA 0.104 4.632 4.527 0.002 0.000 0.299 167 F C 2.158 177.926 175.800 -0.053 0.000 1.146 167 F CA 0.438 58.460 58.000 0.036 0.000 1.428 167 F CB -0.835 38.298 39.000 0.222 0.000 1.115 167 F HN -0.093 nan 8.300 nan 0.000 0.583 168 K N -0.046 120.366 120.400 0.019 0.000 2.052 168 K HA -0.226 4.095 4.320 0.002 0.000 0.215 168 K C 1.299 177.647 176.600 -0.419 0.000 1.053 168 K CA 1.992 58.129 56.287 -0.249 0.000 0.934 168 K CB -0.128 32.136 32.500 -0.394 0.000 0.717 168 K HN 0.305 nan 8.250 nan 0.000 0.450 169 H N -2.400 116.660 119.070 -0.018 0.000 2.893 169 H HA 0.224 4.781 4.556 0.002 0.000 0.270 169 H C -0.026 175.256 175.328 -0.076 0.000 1.095 169 H CA -0.299 55.726 56.048 -0.038 0.000 1.186 169 H CB 0.238 29.974 29.762 -0.043 0.000 1.562 169 H HN 0.116 nan 8.280 nan 0.000 0.536 170 C N 0.691 119.934 119.300 -0.095 0.000 2.595 170 C HA 0.662 5.122 4.460 0.002 0.000 0.338 170 C C -0.240 174.826 174.990 0.127 0.000 1.219 170 C CA -0.573 58.326 59.018 -0.197 0.000 1.811 170 C CB 1.747 28.990 27.740 -0.829 0.000 2.313 170 C HN 0.339 nan 8.230 nan 0.000 0.499 171 F N -0.025 119.991 119.950 0.109 0.000 2.711 171 F HA 0.768 5.296 4.527 0.001 0.000 0.313 171 F C -1.294 174.866 175.800 0.601 0.000 1.141 171 F CA -0.684 57.566 58.000 0.416 0.000 0.941 171 F CB 1.310 40.424 39.000 0.190 0.000 1.349 171 F HN 0.361 nan 8.300 nan 0.000 0.464 172 V N 3.081 123.040 119.914 0.075 0.000 2.841 172 V HA 0.560 4.681 4.120 0.002 0.000 0.310 172 V C -1.120 175.157 176.094 0.305 0.000 1.090 172 V CA -0.646 61.881 62.300 0.380 0.000 0.930 172 V CB 1.949 34.069 31.823 0.495 0.000 1.014 172 V HN 0.929 nan 8.190 nan 0.000 0.425 173 H N 2.588 121.849 119.070 0.319 0.000 3.042 173 H HA 0.439 4.995 4.556 0.001 0.000 0.346 173 H C -1.599 173.909 175.328 0.299 0.000 1.294 173 H CA -0.780 55.495 56.048 0.380 0.000 1.141 173 H CB 2.352 32.445 29.762 0.550 0.000 1.872 173 H HN 0.667 nan 8.280 nan 0.000 0.541 174 N N 1.150 119.659 118.700 -0.318 0.000 2.370 174 N HA 0.061 4.802 4.740 0.002 0.000 0.303 174 N C 0.895 176.180 175.510 -0.375 0.000 1.103 174 N CA -0.426 52.468 53.050 -0.260 0.000 0.848 174 N CB 1.484 39.858 38.487 -0.188 0.000 1.235 174 N HN 0.671 nan 8.380 nan 0.000 0.496 175 H N 0.708 119.727 119.070 -0.085 0.000 2.319 175 H HA -0.094 4.463 4.556 0.002 0.000 0.299 175 H C -0.087 175.260 175.328 0.033 0.000 1.092 175 H CA 1.298 57.367 56.048 0.035 0.000 1.302 175 H CB 0.408 30.278 29.762 0.180 0.000 1.373 175 H HN 0.383 nan 8.280 nan 0.000 0.497 176 C N 2.631 121.932 119.300 0.002 0.000 2.396 176 C HA 0.337 4.798 4.460 0.002 0.000 0.321 176 C C -1.517 173.446 174.990 -0.045 0.000 1.233 176 C CA -1.583 57.431 59.018 -0.006 0.000 1.440 176 C CB 1.487 29.311 27.740 0.140 0.000 2.110 176 C HN 0.316 nan 8.230 nan 0.000 0.473 177 P HA 0.088 nan 4.420 nan 0.000 0.245 177 P C 0.131 177.348 177.300 -0.139 0.000 1.203 177 P CA 0.545 63.592 63.100 -0.089 0.000 0.792 177 P CB 0.229 31.894 31.700 -0.058 0.000 0.997 178 L N 0.665 121.776 121.223 -0.187 0.000 2.418 178 L HA 0.394 4.735 4.340 0.002 0.000 0.265 178 L C 0.784 177.282 176.870 -0.619 0.000 1.143 178 L CA -0.721 53.860 54.840 -0.432 0.000 0.809 178 L CB 1.005 42.690 42.059 -0.623 0.000 1.124 178 L HN -0.114 nan 8.230 nan 0.000 0.456 179 I N 1.058 121.193 120.570 -0.725 0.000 2.569 179 I HA 0.476 4.647 4.170 0.002 0.000 0.296 179 I C -1.413 174.162 176.117 -0.902 0.000 1.028 179 I CA -0.403 60.508 61.300 -0.648 0.000 1.082 179 I CB 1.769 39.572 38.000 -0.329 0.000 1.264 179 I HN 0.302 nan 8.210 nan 0.000 0.429 180 F N 6.790 126.561 119.950 -0.298 0.000 2.520 180 F HA 0.621 5.149 4.527 0.002 0.000 0.322 180 F C -0.358 175.276 175.800 -0.276 0.000 1.103 180 F CA -0.607 57.210 58.000 -0.304 0.000 0.926 180 F CB 1.986 40.798 39.000 -0.314 0.000 1.154 180 F HN 0.228 nan 8.300 nan 0.000 0.453 181 M N 2.608 122.173 119.600 -0.059 0.000 2.602 181 M HA 0.405 4.886 4.480 0.002 0.000 0.312 181 M C -0.248 176.101 176.300 0.083 0.000 1.181 181 M CA -0.807 54.457 55.300 -0.060 0.000 0.910 181 M CB 1.775 34.243 32.600 -0.220 0.000 1.723 181 M HN 0.637 nan 8.290 nan 0.000 0.459 182 N N 0.333 119.048 118.700 0.024 0.000 2.431 182 N HA 0.138 4.879 4.740 0.002 0.000 0.289 182 N C 0.620 176.225 175.510 0.158 0.000 1.277 182 N CA -0.018 53.093 53.050 0.102 0.000 0.972 182 N CB -0.165 38.376 38.487 0.090 0.000 1.143 182 N HN 0.859 nan 8.380 nan 0.000 0.578 183 H N -2.920 116.243 119.070 0.155 0.000 2.422 183 H HA -0.033 4.523 4.556 0.001 0.000 0.298 183 H C 1.403 176.924 175.328 0.321 0.000 1.098 183 H CA 1.757 57.959 56.048 0.255 0.000 1.315 183 H CB -0.264 29.581 29.762 0.139 0.000 1.382 183 H HN 0.548 nan 8.280 nan 0.000 0.523 184 S N -0.826 114.520 115.700 -0.592 0.000 2.556 184 S HA 0.301 4.771 4.470 0.002 0.000 0.216 184 S C 1.713 176.019 174.600 -0.490 0.000 0.970 184 S CA 0.108 58.072 58.200 -0.394 0.000 0.912 184 S CB -0.037 62.816 63.200 -0.578 0.000 0.790 184 S HN 0.972 nan 8.310 nan 0.000 0.504 185 G N 1.069 109.418 108.800 -0.752 0.000 2.176 185 G HA2 -0.248 3.713 3.960 0.002 0.000 0.232 185 G HA3 -0.248 3.713 3.960 0.002 0.000 0.232 185 G C -0.050 174.558 174.900 -0.487 0.000 0.986 185 G CA 0.084 44.550 45.100 -1.058 0.000 0.643 185 G HN 0.678 nan 8.290 nan 0.000 0.522 186 K N 0.584 120.780 120.400 -0.340 0.000 2.382 186 K HA 0.280 4.601 4.320 0.002 0.000 0.275 186 K C 0.353 176.835 176.600 -0.197 0.000 1.009 186 K CA -0.361 55.791 56.287 -0.224 0.000 0.970 186 K CB 0.170 32.573 32.500 -0.162 0.000 0.934 186 K HN 0.187 nan 8.250 nan 0.000 0.479 187 N N 3.469 122.057 118.700 -0.187 0.000 2.470 187 N HA 0.123 4.864 4.740 0.002 0.000 0.268 187 N C -1.285 174.154 175.510 -0.117 0.000 1.136 187 N CA -0.105 52.842 53.050 -0.173 0.000 0.961 187 N CB 0.339 38.710 38.487 -0.194 0.000 1.067 187 N HN 0.372 nan 8.380 nan 0.000 0.468 188 L N 2.712 123.890 121.223 -0.074 0.000 2.298 188 L HA 0.409 4.750 4.340 0.002 0.000 0.284 188 L C 0.803 177.639 176.870 -0.058 0.000 1.013 188 L CA -0.954 53.840 54.840 -0.078 0.000 0.824 188 L CB 1.298 43.304 42.059 -0.089 0.000 1.221 188 L HN 0.583 nan 8.230 nan 0.000 0.418 189 T N -0.542 113.941 114.554 -0.119 0.000 2.788 189 T HA 0.299 4.650 4.350 0.002 0.000 0.280 189 T C -1.898 172.675 174.700 -0.212 0.000 0.984 189 T CA -1.678 60.339 62.100 -0.139 0.000 0.972 189 T CB 1.249 69.989 68.868 -0.213 0.000 1.039 189 T HN 0.264 nan 8.240 nan 0.000 0.530 190 P HA -0.100 nan 4.420 nan 0.000 0.216 190 P C 1.704 178.817 177.300 -0.312 0.000 1.153 190 P CA 1.329 64.253 63.100 -0.293 0.000 0.858 190 P CB -0.300 31.239 31.700 -0.269 0.000 0.789 191 T N -0.584 113.730 114.554 -0.400 0.000 2.778 191 T HA -0.151 4.200 4.350 0.002 0.000 0.269 191 T C 0.975 175.574 174.700 -0.169 0.000 1.050 191 T CA 1.642 63.583 62.100 -0.266 0.000 1.137 191 T CB -0.879 67.808 68.868 -0.301 0.000 0.860 191 T HN 0.196 nan 8.240 nan 0.000 0.468 192 D N 0.608 120.900 120.400 -0.180 0.000 2.347 192 D HA 0.117 4.758 4.640 0.002 0.000 0.213 192 D C 0.636 176.849 176.300 -0.145 0.000 0.985 192 D CA 0.092 54.010 54.000 -0.137 0.000 0.879 192 D CB -0.198 40.528 40.800 -0.123 0.000 0.919 192 D HN 0.388 nan 8.370 nan 0.000 0.526 193 L N 1.965 123.068 121.223 -0.200 0.000 2.485 193 L HA 0.137 4.478 4.340 0.002 0.000 0.275 193 L C -1.941 174.868 176.870 -0.102 0.000 1.207 193 L CA -1.525 53.199 54.840 -0.194 0.000 0.855 193 L CB -0.293 41.591 42.059 -0.292 0.000 1.114 193 L HN -0.295 nan 8.230 nan 0.000 0.485 194 P HA -0.036 nan 4.420 nan 0.000 0.266 194 P C 0.386 177.667 177.300 -0.031 0.000 1.193 194 P CA -0.084 62.992 63.100 -0.039 0.000 0.770 194 P CB 0.558 32.242 31.700 -0.026 0.000 0.836 195 K N 2.884 123.272 120.400 -0.020 0.000 2.059 195 K HA -0.288 4.033 4.320 0.002 0.000 0.212 195 K C 1.760 178.357 176.600 -0.004 0.000 1.050 195 K CA 2.105 58.388 56.287 -0.007 0.000 0.927 195 K CB -0.642 31.857 32.500 -0.001 0.000 0.714 195 K HN 0.490 nan 8.250 nan 0.000 0.447 196 A N 0.941 123.755 122.820 -0.010 0.000 1.940 196 A HA -0.235 4.086 4.320 0.002 0.000 0.219 196 A C 1.969 179.539 177.584 -0.022 0.000 1.176 196 A CA 1.738 53.766 52.037 -0.016 0.000 0.631 196 A CB -0.445 18.543 19.000 -0.021 0.000 0.814 196 A HN 0.538 nan 8.150 nan 0.000 0.446 197 Q N -1.468 118.322 119.800 -0.015 0.000 2.212 197 Q HA -0.049 4.292 4.340 0.002 0.000 0.199 197 Q C 2.292 178.320 176.000 0.046 0.000 0.950 197 Q CA 1.051 56.855 55.803 0.002 0.000 0.863 197 Q CB -0.090 28.690 28.738 0.071 0.000 0.944 197 Q HN 0.731 nan 8.270 nan 0.000 0.465 198 R N 0.813 121.323 120.500 0.017 0.000 2.115 198 R HA -0.131 4.210 4.340 0.002 0.000 0.226 198 R C 1.054 177.400 176.300 0.076 0.000 1.100 198 R CA 1.406 57.524 56.100 0.030 0.000 0.980 198 R CB 0.206 30.502 30.300 -0.008 0.000 0.875 198 R HN 0.135 nan 8.270 nan 0.000 0.445 199 D N -0.281 120.151 120.400 0.054 0.000 2.137 199 D HA -0.065 4.576 4.640 0.002 0.000 0.202 199 D C 1.656 177.994 176.300 0.063 0.000 0.970 199 D CA 1.673 55.711 54.000 0.063 0.000 0.837 199 D CB -0.326 40.498 40.800 0.039 0.000 0.981 199 D HN 0.218 nan 8.370 nan 0.000 0.475 200 T N 1.922 116.498 114.554 0.036 0.000 2.565 200 T HA -0.247 4.104 4.350 0.002 0.000 0.265 200 T C 1.991 176.729 174.700 0.064 0.000 1.082 200 T CA 1.520 63.633 62.100 0.021 0.000 1.173 200 T CB -0.698 68.148 68.868 -0.037 0.000 0.864 200 T HN 0.099 nan 8.240 nan 0.000 0.425 201 L N 0.791 122.081 121.223 0.111 0.000 2.017 201 L HA 0.060 4.401 4.340 0.002 0.000 0.208 201 L C 2.206 179.183 176.870 0.178 0.000 1.073 201 L CA 1.646 56.600 54.840 0.190 0.000 0.745 201 L CB -0.711 41.536 42.059 0.314 0.000 0.894 201 L HN 0.279 nan 8.230 nan 0.000 0.432 202 L N -0.878 120.465 121.223 0.200 0.000 2.313 202 L HA -0.056 4.285 4.340 0.002 0.000 0.214 202 L C 2.403 179.407 176.870 0.224 0.000 1.119 202 L CA 0.674 55.689 54.840 0.292 0.000 0.809 202 L CB -0.499 41.772 42.059 0.353 0.000 0.933 202 L HN 0.369 nan 8.230 nan 0.000 0.449 203 E N 0.425 120.710 120.200 0.142 0.000 2.107 203 E HA -0.142 4.209 4.350 0.002 0.000 0.191 203 E C 2.290 178.941 176.600 0.085 0.000 0.982 203 E CA 0.889 57.353 56.400 0.106 0.000 0.809 203 E CB 0.080 29.823 29.700 0.072 0.000 0.756 203 E HN 0.472 nan 8.360 nan 0.000 0.459 204 I N 0.560 121.175 120.570 0.074 0.000 2.252 204 I HA -0.286 3.885 4.170 0.002 0.000 0.245 204 I C 2.225 178.359 176.117 0.028 0.000 1.102 204 I CA 0.684 62.015 61.300 0.050 0.000 1.385 204 I CB -0.080 37.951 38.000 0.053 0.000 1.064 204 I HN 0.235 nan 8.210 nan 0.000 0.414 205 C N 0.184 119.481 119.300 -0.005 0.000 2.450 205 C HA -0.104 4.357 4.460 0.002 0.000 0.279 205 C C 2.360 177.286 174.990 -0.106 0.000 1.335 205 C CA 0.224 59.145 59.018 -0.162 0.000 1.749 205 C CB -0.976 26.486 27.740 -0.463 0.000 1.963 205 C HN 0.494 nan 8.230 nan 0.000 0.501 206 D N 0.759 121.220 120.400 0.101 0.000 2.123 206 D HA -0.165 4.476 4.640 0.002 0.000 0.196 206 D C 2.142 178.515 176.300 0.121 0.000 0.992 206 D CA 1.380 55.509 54.000 0.216 0.000 0.833 206 D CB -0.424 40.487 40.800 0.186 0.000 0.954 206 D HN 0.656 nan 8.370 nan 0.000 0.455 207 E N -0.013 120.235 120.200 0.080 0.000 2.107 207 E HA -0.090 4.261 4.350 0.002 0.000 0.191 207 E C 1.917 178.552 176.600 0.057 0.000 0.982 207 E CA 0.875 57.312 56.400 0.062 0.000 0.809 207 E CB 0.022 29.749 29.700 0.046 0.000 0.756 207 E HN 0.170 nan 8.360 nan 0.000 0.459 208 A N 1.021 123.869 122.820 0.046 0.000 1.969 208 A HA -0.117 4.204 4.320 0.002 0.000 0.218 208 A C 2.088 179.727 177.584 0.093 0.000 1.169 208 A CA 0.997 53.061 52.037 0.046 0.000 0.635 208 A CB -0.507 18.509 19.000 0.027 0.000 0.810 208 A HN 0.388 nan 8.150 nan 0.000 0.445 209 L N -0.109 121.190 121.223 0.127 0.000 2.017 209 L HA -0.158 4.182 4.340 0.002 0.000 0.208 209 L C 2.442 179.414 176.870 0.169 0.000 1.073 209 L CA 2.195 57.159 54.840 0.207 0.000 0.745 209 L CB -1.013 41.200 42.059 0.257 0.000 0.894 209 L HN 0.450 nan 8.230 nan 0.000 0.432 210 C N -0.168 119.207 119.300 0.125 0.000 2.385 210 C HA -0.251 4.210 4.460 0.002 0.000 0.275 210 C C 2.714 177.757 174.990 0.088 0.000 1.207 210 C CA 1.402 60.478 59.018 0.097 0.000 1.760 210 C CB -1.251 26.534 27.740 0.075 0.000 2.051 210 C HN 0.647 nan 8.230 nan 0.000 0.467 211 Q N 0.662 120.507 119.800 0.075 0.000 2.084 211 Q HA -0.116 4.225 4.340 0.002 0.000 0.202 211 Q C 2.522 178.569 176.000 0.078 0.000 0.978 211 Q CA 1.693 57.530 55.803 0.058 0.000 0.844 211 Q CB -0.398 28.359 28.738 0.031 0.000 0.898 211 Q HN 0.764 nan 8.270 nan 0.000 0.426 212 A N 0.601 123.483 122.820 0.102 0.000 1.902 212 A HA -0.132 4.189 4.320 0.002 0.000 0.217 212 A C 2.358 180.070 177.584 0.214 0.000 1.181 212 A CA 1.330 53.473 52.037 0.176 0.000 0.623 212 A CB -0.686 18.446 19.000 0.220 0.000 0.818 212 A HN 0.209 nan 8.150 nan 0.000 0.443 213 V N -0.020 120.001 119.914 0.178 0.000 2.427 213 V HA -0.227 3.894 4.120 0.002 0.000 0.248 213 V C 2.653 178.810 176.094 0.104 0.000 1.051 213 V CA 2.089 64.478 62.300 0.147 0.000 1.048 213 V CB -0.768 31.135 31.823 0.132 0.000 0.666 213 V HN 0.513 nan 8.190 nan 0.000 0.456 214 R N 0.108 120.663 120.500 0.090 0.000 2.066 214 R HA -0.110 4.231 4.340 0.002 0.000 0.232 214 R C 2.395 178.732 176.300 0.063 0.000 1.131 214 R CA 1.614 57.753 56.100 0.065 0.000 0.955 214 R CB -0.741 29.591 30.300 0.053 0.000 0.851 214 R HN 0.576 nan 8.270 nan 0.000 0.432 215 V N -0.161 119.800 119.914 0.079 0.000 2.392 215 V HA -0.159 3.962 4.120 0.002 0.000 0.249 215 V C 1.846 177.974 176.094 0.057 0.000 1.059 215 V CA 1.692 64.036 62.300 0.073 0.000 1.051 215 V CB -0.551 31.328 31.823 0.094 0.000 0.658 215 V HN 0.226 nan 8.190 nan 0.000 0.455 216 L N 1.062 122.326 121.223 0.068 0.000 2.492 216 L HA 0.345 4.686 4.340 0.002 0.000 0.223 216 L C 1.967 178.845 176.870 0.012 0.000 1.132 216 L CA 0.803 55.648 54.840 0.009 0.000 0.850 216 L CB -0.872 41.196 42.059 0.014 0.000 0.966 216 L HN 0.670 nan 8.230 nan 0.000 0.454 217 G N 0.707 109.526 108.800 0.032 0.000 2.176 217 G HA2 -0.258 3.703 3.960 0.002 0.000 0.252 217 G HA3 -0.258 3.703 3.960 0.002 0.000 0.252 217 G C 0.239 175.156 174.900 0.029 0.000 1.024 217 G CA 0.168 45.283 45.100 0.026 0.000 0.755 217 G HN 0.122 nan 8.290 nan 0.000 0.507 218 V N 0.154 120.094 119.914 0.044 0.000 2.740 218 V HA 0.269 4.390 4.120 0.002 0.000 0.303 218 V C 1.435 177.543 176.094 0.024 0.000 1.054 218 V CA 0.622 62.946 62.300 0.041 0.000 1.106 218 V CB 1.400 33.267 31.823 0.073 0.000 0.957 218 V HN 0.339 nan 8.190 nan 0.000 0.486 219 K N 3.483 123.885 120.400 0.005 0.000 2.370 219 K HA 0.289 4.609 4.320 0.002 0.000 0.194 219 K C -0.299 176.292 176.600 -0.014 0.000 1.070 219 K CA 0.177 56.461 56.287 -0.005 0.000 0.998 219 K CB 0.528 33.017 32.500 -0.019 0.000 0.911 219 K HN 0.418 nan 8.250 nan 0.000 0.533 220 L N 1.083 122.290 121.223 -0.027 0.000 2.441 220 L HA 0.336 4.677 4.340 0.002 0.000 0.270 220 L C -1.347 175.486 176.870 -0.060 0.000 0.973 220 L CA -0.681 54.129 54.840 -0.050 0.000 0.842 220 L CB 1.995 44.007 42.059 -0.080 0.000 1.239 220 L HN -0.292 nan 8.230 nan 0.000 0.406 221 V N 6.700 126.595 119.914 -0.030 0.000 2.383 221 V HA 0.415 4.536 4.120 0.002 0.000 0.275 221 V C 0.249 176.313 176.094 -0.051 0.000 1.036 221 V CA -0.223 62.069 62.300 -0.013 0.000 0.889 221 V CB 1.231 33.086 31.823 0.053 0.000 0.985 221 V HN 0.576 nan 8.190 nan 0.000 0.459 222 I N 4.686 125.183 120.570 -0.121 0.000 2.306 222 I HA 0.377 4.548 4.170 0.002 0.000 0.288 222 I C 1.112 177.298 176.117 0.114 0.000 1.036 222 I CA -0.229 61.027 61.300 -0.074 0.000 1.221 222 I CB 1.254 39.074 38.000 -0.300 0.000 1.385 222 I HN 0.697 nan 8.210 nan 0.000 0.472 223 G N 6.100 114.979 108.800 0.130 0.000 2.334 223 G HA2 0.311 4.272 3.960 0.002 0.000 0.261 223 G HA3 0.311 4.272 3.960 0.002 0.000 0.261 223 G C -0.040 175.024 174.900 0.273 0.000 1.257 223 G CA -0.267 44.944 45.100 0.184 0.000 0.935 223 G HN 0.413 nan 8.290 nan 0.000 0.480 224 V N 3.483 123.623 119.914 0.378 0.000 2.356 224 V HA 0.617 4.738 4.120 0.002 0.000 0.258 224 V C 1.079 177.477 176.094 0.506 0.000 1.065 224 V CA 0.702 63.261 62.300 0.431 0.000 0.935 224 V CB -0.453 31.645 31.823 0.458 0.000 1.061 224 V HN 1.556 nan 8.190 nan 0.000 0.484 225 G N 5.347 114.407 108.800 0.433 0.000 2.730 225 G HA2 -0.152 3.809 3.960 0.002 0.000 0.686 225 G HA3 -0.152 3.809 3.960 0.002 0.000 0.686 225 G C 0.343 175.392 174.900 0.248 0.000 1.343 225 G CA -0.464 44.865 45.100 0.382 0.000 0.826 225 G HN 0.487 nan 8.290 nan 0.000 0.582 226 R N 0.135 120.749 120.500 0.190 0.000 2.092 226 R HA -0.013 4.328 4.340 0.002 0.000 0.231 226 R C 2.361 178.720 176.300 0.098 0.000 1.119 226 R CA 2.173 58.346 56.100 0.122 0.000 0.970 226 R CB -0.904 29.462 30.300 0.110 0.000 0.864 226 R HN 0.681 nan 8.270 nan 0.000 0.440 227 F N 1.769 121.740 119.950 0.034 0.000 2.075 227 F HA -0.173 4.355 4.527 0.002 0.000 0.297 227 F C 2.099 177.890 175.800 -0.016 0.000 1.113 227 F CA 1.627 59.626 58.000 -0.003 0.000 1.218 227 F CB -0.276 38.711 39.000 -0.022 0.000 0.984 227 F HN -0.110 nan 8.300 nan 0.000 0.472 228 S N 0.077 115.741 115.700 -0.060 0.000 2.368 228 S HA -0.246 4.225 4.470 0.002 0.000 0.225 228 S C 1.938 176.431 174.600 -0.179 0.000 1.030 228 S CA 1.357 59.447 58.200 -0.182 0.000 0.999 228 S CB -0.585 62.710 63.200 0.157 0.000 0.844 228 S HN 0.619 nan 8.310 nan 0.000 0.459 229 E N 1.227 121.397 120.200 -0.050 0.000 2.058 229 E HA -0.246 4.105 4.350 0.002 0.000 0.194 229 E C 2.137 178.679 176.600 -0.097 0.000 0.997 229 E CA 1.288 57.672 56.400 -0.026 0.000 0.801 229 E CB -0.118 29.599 29.700 0.028 0.000 0.746 229 E HN 0.570 nan 8.360 nan 0.000 0.450 230 Q N -0.281 119.430 119.800 -0.148 0.000 2.046 230 Q HA -0.158 4.183 4.340 0.002 0.000 0.200 230 Q C 2.328 178.188 176.000 -0.232 0.000 0.975 230 Q CA 1.302 57.013 55.803 -0.153 0.000 0.836 230 Q CB -0.090 28.572 28.738 -0.126 0.000 0.896 230 Q HN 0.022 nan 8.270 nan 0.000 0.428 231 R N 0.871 121.100 120.500 -0.452 0.000 2.073 231 R HA -0.113 4.227 4.340 0.002 0.000 0.234 231 R C 2.003 178.130 176.300 -0.289 0.000 1.134 231 R CA 1.685 57.478 56.100 -0.511 0.000 0.952 231 R CB -0.679 28.952 30.300 -1.115 0.000 0.850 231 R HN 0.270 nan 8.270 nan 0.000 0.433 232 A N 0.478 123.162 122.820 -0.228 0.000 1.902 232 A HA -0.174 4.147 4.320 0.002 0.000 0.217 232 A C 2.220 179.787 177.584 -0.029 0.000 1.181 232 A CA 1.638 53.641 52.037 -0.057 0.000 0.623 232 A CB -0.622 18.383 19.000 0.008 0.000 0.818 232 A HN 0.424 nan 8.150 nan 0.000 0.443 233 R N -0.312 120.159 120.500 -0.048 0.000 2.070 233 R HA -0.193 4.148 4.340 0.002 0.000 0.233 233 R C 2.077 178.364 176.300 -0.021 0.000 1.137 233 R CA 2.049 58.134 56.100 -0.025 0.000 0.945 233 R CB -0.284 29.999 30.300 -0.029 0.000 0.845 233 R HN 0.367 nan 8.270 nan 0.000 0.430 234 K N 0.159 120.536 120.400 -0.039 0.000 2.032 234 K HA -0.095 4.226 4.320 0.002 0.000 0.209 234 K C 2.001 178.600 176.600 -0.002 0.000 1.048 234 K CA 1.839 58.113 56.287 -0.022 0.000 0.927 234 K CB -0.291 32.188 32.500 -0.035 0.000 0.712 234 K HN 0.356 nan 8.250 nan 0.000 0.441 235 A N 0.328 123.148 122.820 0.001 0.000 1.898 235 A HA -0.109 4.212 4.320 0.002 0.000 0.216 235 A C 2.097 179.706 177.584 0.042 0.000 1.181 235 A CA 1.351 53.411 52.037 0.038 0.000 0.620 235 A CB -0.570 18.479 19.000 0.081 0.000 0.819 235 A HN 0.203 nan 8.150 nan 0.000 0.442 236 L N -1.558 119.688 121.223 0.038 0.000 2.131 236 L HA -0.060 4.281 4.340 0.002 0.000 0.206 236 L C 2.778 179.666 176.870 0.030 0.000 1.087 236 L CA 1.055 55.921 54.840 0.043 0.000 0.767 236 L CB -0.410 41.678 42.059 0.048 0.000 0.917 236 L HN 0.351 nan 8.230 nan 0.000 0.441 237 M N -0.403 119.209 119.600 0.020 0.000 2.149 237 M HA -0.215 4.266 4.480 0.002 0.000 0.261 237 M C 2.432 178.742 176.300 0.017 0.000 1.064 237 M CA 1.828 57.137 55.300 0.015 0.000 1.102 237 M CB -0.358 32.247 32.600 0.008 0.000 1.369 237 M HN 0.349 nan 8.290 nan 0.000 0.408 238 A N -0.297 122.534 122.820 0.019 0.000 1.972 238 A HA -0.130 4.191 4.320 0.002 0.000 0.219 238 A C 1.783 179.381 177.584 0.023 0.000 1.169 238 A CA 1.432 53.481 52.037 0.020 0.000 0.635 238 A CB -0.332 18.681 19.000 0.022 0.000 0.810 238 A HN 0.380 nan 8.150 nan 0.000 0.446 239 E N -1.013 119.204 120.200 0.027 0.000 2.474 239 E HA 0.198 4.549 4.350 0.002 0.000 0.195 239 E C 1.116 177.731 176.600 0.025 0.000 1.039 239 E CA 0.458 56.875 56.400 0.028 0.000 0.881 239 E CB -0.441 29.280 29.700 0.036 0.000 0.970 239 E HN 0.661 nan 8.360 nan 0.000 0.486 240 G N 2.318 111.131 108.800 0.022 0.000 2.390 240 G HA2 -0.314 3.647 3.960 0.002 0.000 0.299 240 G HA3 -0.314 3.647 3.960 0.002 0.000 0.299 240 G C 0.317 175.230 174.900 0.021 0.000 1.002 240 G CA 0.354 45.466 45.100 0.019 0.000 0.979 240 G HN 0.265 nan 8.290 nan 0.000 0.513 241 I N -0.225 120.361 120.570 0.026 0.000 2.696 241 I HA 0.147 4.318 4.170 0.002 0.000 0.284 241 I C 0.754 176.885 176.117 0.023 0.000 1.129 241 I CA -0.187 61.130 61.300 0.028 0.000 1.410 241 I CB 0.797 38.821 38.000 0.039 0.000 1.399 241 I HN 0.133 nan 8.210 nan 0.000 0.579 242 D N 6.117 126.530 120.400 0.021 0.000 2.483 242 D HA 0.358 4.999 4.640 0.002 0.000 0.220 242 D C -0.985 175.324 176.300 0.014 0.000 1.173 242 D CA 0.214 54.224 54.000 0.015 0.000 0.964 242 D CB 0.370 41.177 40.800 0.012 0.000 1.046 242 D HN 0.224 nan 8.370 nan 0.000 0.517 243 V N 2.479 122.401 119.914 0.014 0.000 3.077 243 V HA 0.464 4.585 4.120 0.002 0.000 0.299 243 V C -0.854 175.244 176.094 0.008 0.000 1.276 243 V CA -0.525 61.783 62.300 0.014 0.000 0.993 243 V CB 2.340 34.180 31.823 0.028 0.000 1.076 243 V HN 0.384 nan 8.190 nan 0.000 0.434 244 T N 4.699 119.253 114.554 -0.000 0.000 2.824 244 T HA 0.672 5.023 4.350 0.002 0.000 0.280 244 T C -0.749 173.947 174.700 -0.006 0.000 0.995 244 T CA -0.330 61.767 62.100 -0.005 0.000 1.009 244 T CB 1.508 70.368 68.868 -0.014 0.000 0.955 244 T HN 0.613 nan 8.240 nan 0.000 0.452 245 V N 4.980 124.892 119.914 -0.003 0.000 2.378 245 V HA 0.529 4.650 4.120 0.002 0.000 0.288 245 V C -0.078 176.014 176.094 -0.003 0.000 1.016 245 V CA -0.802 61.497 62.300 -0.001 0.000 0.840 245 V CB 1.333 33.158 31.823 0.004 0.000 0.994 245 V HN 0.676 nan 8.190 nan 0.000 0.431 246 K N 2.320 122.717 120.400 -0.006 0.000 2.246 246 K HA 0.887 5.208 4.320 0.002 0.000 0.239 246 K C 0.032 176.647 176.600 0.025 0.000 1.089 246 K CA -0.614 55.674 56.287 0.003 0.000 0.892 246 K CB 2.187 34.680 32.500 -0.010 0.000 1.334 246 K HN 0.796 nan 8.250 nan 0.000 0.507 247 G N 0.286 109.113 108.800 0.044 0.000 2.696 247 G HA2 0.677 4.638 3.960 0.002 0.000 0.295 247 G HA3 0.677 4.638 3.960 0.002 0.000 0.295 247 G C -0.977 173.985 174.900 0.104 0.000 1.398 247 G CA -0.701 44.450 45.100 0.086 0.000 0.920 247 G HN 0.530 nan 8.290 nan 0.000 0.492 248 I N -1.587 119.081 120.570 0.164 0.000 3.002 248 I HA 0.711 4.882 4.170 0.002 0.000 0.310 248 I C 0.040 176.278 176.117 0.201 0.000 1.087 248 I CA -1.507 59.882 61.300 0.148 0.000 1.017 248 I CB 2.393 40.495 38.000 0.171 0.000 1.226 248 I HN 0.557 nan 8.210 nan 0.000 0.443 249 M N 3.270 122.974 119.600 0.173 0.000 2.245 249 M HA 0.122 4.603 4.480 0.002 0.000 0.344 249 M C 0.028 176.638 176.300 0.516 0.000 1.170 249 M CA 0.034 55.506 55.300 0.287 0.000 1.135 249 M CB 0.244 32.982 32.600 0.229 0.000 1.574 249 M HN 0.640 nan 8.290 nan 0.000 0.452 250 H N 6.342 125.620 119.070 0.347 0.000 2.886 250 H HA 0.128 4.685 4.556 0.001 0.000 0.329 250 H C -1.923 173.480 175.328 0.125 0.000 1.044 250 H CA -0.966 55.252 56.048 0.284 0.000 1.456 250 H CB 1.030 30.908 29.762 0.193 0.000 1.464 250 H HN 0.473 nan 8.280 nan 0.000 0.573 251 P HA -0.083 nan 4.420 nan 0.000 0.233 251 P C 0.584 177.663 177.300 -0.369 0.000 1.167 251 P CA 0.228 62.688 63.100 -1.066 0.000 0.770 251 P CB 0.143 30.959 31.700 -1.472 0.000 0.837 252 S N 2.395 118.177 115.700 0.137 0.000 2.558 252 S HA 0.025 4.496 4.470 0.002 0.000 0.293 252 S C -1.012 173.594 174.600 0.011 0.000 1.292 252 S CA -0.756 57.518 58.200 0.124 0.000 1.063 252 S CB 0.015 63.317 63.200 0.169 0.000 0.831 252 S HN 0.047 nan 8.310 nan 0.000 0.499 253 P HA 0.016 nan 4.420 nan 0.000 0.237 253 P C 0.866 178.169 177.300 0.005 0.000 1.178 253 P CA 0.346 63.441 63.100 -0.009 0.000 0.766 253 P CB 0.122 31.816 31.700 -0.009 0.000 0.876 254 R N -0.222 120.280 120.500 0.003 0.000 2.280 254 R HA 0.021 4.361 4.340 0.002 0.000 0.207 254 R C 0.827 177.130 176.300 0.006 0.000 1.043 254 R CA 0.313 56.410 56.100 -0.004 0.000 1.006 254 R CB -1.098 29.187 30.300 -0.026 0.000 0.885 254 R HN 0.205 nan 8.270 nan 0.000 0.467 255 N N 1.859 120.574 118.700 0.025 0.000 2.521 255 N HA 0.097 4.838 4.740 0.002 0.000 0.236 255 N C -2.024 173.518 175.510 0.053 0.000 1.067 255 N CA -2.273 50.806 53.050 0.048 0.000 0.939 255 N CB 1.368 39.909 38.487 0.091 0.000 1.201 255 N HN -0.166 nan 8.380 nan 0.000 0.511 256 P HA -0.136 nan 4.420 nan 0.000 0.219 256 P C 0.565 177.898 177.300 0.055 0.000 1.146 256 P CA 1.398 64.522 63.100 0.040 0.000 0.808 256 P CB 0.353 32.071 31.700 0.030 0.000 0.779 257 Q N -0.706 119.137 119.800 0.071 0.000 2.297 257 Q HA 0.043 4.384 4.340 0.002 0.000 0.204 257 Q C 2.167 178.241 176.000 0.123 0.000 0.962 257 Q CA 1.309 57.162 55.803 0.082 0.000 0.879 257 Q CB -0.789 27.998 28.738 0.081 0.000 0.947 257 Q HN 0.178 nan 8.270 nan 0.000 0.462 258 A N 1.413 124.326 122.820 0.154 0.000 2.067 258 A HA -0.122 4.199 4.320 0.002 0.000 0.219 258 A C 1.451 179.124 177.584 0.147 0.000 1.158 258 A CA 1.054 53.224 52.037 0.222 0.000 0.661 258 A CB -0.185 18.890 19.000 0.125 0.000 0.801 258 A HN 0.279 nan 8.150 nan 0.000 0.452 259 N N -0.283 118.468 118.700 0.085 0.000 2.461 259 N HA 0.010 4.751 4.740 0.002 0.000 0.188 259 N C 0.291 175.835 175.510 0.056 0.000 1.134 259 N CA 0.505 53.590 53.050 0.058 0.000 0.878 259 N CB 0.167 38.673 38.487 0.033 0.000 0.972 259 N HN 0.516 nan 8.380 nan 0.000 0.456 260 K N 0.131 120.568 120.400 0.063 0.000 2.323 260 K HA 0.363 4.684 4.320 0.002 0.000 0.259 260 K C 0.090 176.726 176.600 0.060 0.000 0.947 260 K CA -0.337 55.980 56.287 0.050 0.000 0.819 260 K CB 1.204 33.721 32.500 0.029 0.000 1.109 260 K HN 0.086 nan 8.250 nan 0.000 0.429 261 G N 4.503 113.336 108.800 0.055 0.000 2.273 261 G HA2 -0.254 3.707 3.960 0.002 0.000 0.280 261 G HA3 -0.254 3.707 3.960 0.002 0.000 0.280 261 G C 0.348 175.278 174.900 0.050 0.000 1.047 261 G CA 0.701 45.820 45.100 0.032 0.000 0.869 261 G HN 0.982 nan 8.290 nan 0.000 0.502 262 W N 0.002 121.266 121.300 -0.060 0.000 2.318 262 W HA -0.154 4.507 4.660 0.002 0.000 0.313 262 W C 2.099 178.548 176.519 -0.116 0.000 1.221 262 W CA 2.326 59.626 57.345 -0.075 0.000 1.266 262 W CB -0.073 29.343 29.460 -0.074 0.000 1.150 262 W HN 0.523 nan 8.180 nan 0.000 0.496 263 E N -0.563 119.607 120.200 -0.049 0.000 2.038 263 E HA -0.166 4.185 4.350 0.002 0.000 0.195 263 E C 2.443 178.804 176.600 -0.399 0.000 1.000 263 E CA 2.104 58.314 56.400 -0.318 0.000 0.803 263 E CB -0.960 28.695 29.700 -0.076 0.000 0.750 263 E HN 0.306 nan 8.360 nan 0.000 0.448 264 G N 0.914 109.577 108.800 -0.228 0.000 2.421 264 G HA2 -0.257 3.704 3.960 0.002 0.000 0.216 264 G HA3 -0.257 3.704 3.960 0.002 0.000 0.216 264 G C 1.611 176.373 174.900 -0.230 0.000 1.171 264 G CA 1.068 46.053 45.100 -0.192 0.000 0.775 264 G HN 0.288 nan 8.290 nan 0.000 0.543 265 I N 0.296 120.721 120.570 -0.242 0.000 2.264 265 I HA -0.158 4.013 4.170 0.002 0.000 0.248 265 I C 2.628 178.539 176.117 -0.343 0.000 1.111 265 I CA 0.617 61.775 61.300 -0.238 0.000 1.382 265 I CB -0.017 37.866 38.000 -0.195 0.000 1.060 265 I HN 0.049 nan 8.210 nan 0.000 0.418 266 V N 0.016 119.575 119.914 -0.591 0.000 2.788 266 V HA -0.103 4.018 4.120 0.002 0.000 0.251 266 V C 2.415 178.250 176.094 -0.431 0.000 1.068 266 V CA 1.159 63.091 62.300 -0.612 0.000 1.090 266 V CB -0.591 30.531 31.823 -1.169 0.000 0.710 266 V HN 0.304 nan 8.190 nan 0.000 0.467 267 R N 0.389 120.640 120.500 -0.414 0.000 2.096 267 R HA -0.112 4.229 4.340 0.002 0.000 0.235 267 R C 2.410 178.607 176.300 -0.172 0.000 1.127 267 R CA 1.557 57.494 56.100 -0.271 0.000 0.968 267 R CB -0.651 29.502 30.300 -0.245 0.000 0.861 267 R HN 0.582 nan 8.270 nan 0.000 0.440 268 G N 0.442 109.142 108.800 -0.167 0.000 2.404 268 G HA2 -0.266 3.695 3.960 0.002 0.000 0.215 268 G HA3 -0.266 3.695 3.960 0.002 0.000 0.215 268 G C 1.153 175.996 174.900 -0.093 0.000 1.174 268 G CA 0.303 45.335 45.100 -0.113 0.000 0.780 268 G HN 0.332 nan 8.290 nan 0.000 0.537 269 Q N 0.006 119.739 119.800 -0.111 0.000 2.096 269 Q HA -0.037 4.304 4.340 0.002 0.000 0.204 269 Q C 2.619 178.595 176.000 -0.040 0.000 0.982 269 Q CA 1.084 56.845 55.803 -0.070 0.000 0.850 269 Q CB -0.375 28.322 28.738 -0.069 0.000 0.901 269 Q HN 0.421 nan 8.270 nan 0.000 0.422 270 L N 0.391 121.587 121.223 -0.046 0.000 2.042 270 L HA -0.217 4.124 4.340 0.002 0.000 0.210 270 L C 2.419 179.291 176.870 0.005 0.000 1.076 270 L CA 0.883 55.732 54.840 0.016 0.000 0.749 270 L CB -0.430 41.653 42.059 0.040 0.000 0.893 270 L HN 0.286 nan 8.230 nan 0.000 0.432 271 L N -0.190 121.019 121.223 -0.023 0.000 2.012 271 L HA -0.264 4.077 4.340 0.002 0.000 0.210 271 L C 2.574 179.434 176.870 -0.017 0.000 1.073 271 L CA 1.554 56.382 54.840 -0.020 0.000 0.748 271 L CB -0.174 41.864 42.059 -0.035 0.000 0.891 271 L HN 0.296 nan 8.230 nan 0.000 0.431 272 E N -0.271 119.916 120.200 -0.022 0.000 2.118 272 E HA -0.247 4.104 4.350 0.002 0.000 0.195 272 E C 2.095 178.687 176.600 -0.013 0.000 0.992 272 E CA 1.222 57.611 56.400 -0.018 0.000 0.804 272 E CB -0.129 29.558 29.700 -0.020 0.000 0.741 272 E HN 0.494 nan 8.360 nan 0.000 0.458 273 L N -0.582 120.636 121.223 -0.009 0.000 2.478 273 L HA 0.105 4.446 4.340 0.002 0.000 0.223 273 L C 1.296 178.159 176.870 -0.012 0.000 1.140 273 L CA 0.373 55.207 54.840 -0.011 0.000 0.842 273 L CB -0.227 41.827 42.059 -0.009 0.000 0.953 273 L HN 0.334 nan 8.230 nan 0.000 0.452 274 G N 0.411 109.208 108.800 -0.005 0.000 2.160 274 G HA2 -0.261 3.700 3.960 0.002 0.000 0.244 274 G HA3 -0.261 3.700 3.960 0.002 0.000 0.244 274 G C 0.718 175.619 174.900 0.000 0.000 1.022 274 G CA 0.436 45.533 45.100 -0.005 0.000 0.741 274 G HN 0.309 nan 8.290 nan 0.000 0.508 275 V N -2.626 117.300 119.914 0.020 0.000 3.307 275 V HA 0.367 4.488 4.120 0.002 0.000 0.253 275 V C 2.512 178.652 176.094 0.077 0.000 1.149 275 V CA 1.217 63.541 62.300 0.040 0.000 1.112 275 V CB -0.394 31.464 31.823 0.058 0.000 0.777 275 V HN 0.341 nan 8.190 nan 0.000 0.464 276 L N 0.697 121.962 121.223 0.072 0.000 2.021 276 L HA -0.227 4.114 4.340 0.002 0.000 0.215 276 L C 2.876 179.784 176.870 0.063 0.000 1.074 276 L CA 2.179 57.061 54.840 0.071 0.000 0.760 276 L CB -1.149 40.931 42.059 0.034 0.000 0.889 276 L HN 0.485 nan 8.230 nan 0.000 0.433 277 S N 0.144 115.868 115.700 0.039 0.000 2.427 277 S HA -0.297 4.174 4.470 0.002 0.000 0.261 277 S C 1.813 176.442 174.600 0.049 0.000 1.091 277 S CA 2.104 60.323 58.200 0.031 0.000 1.251 277 S CB -0.463 62.742 63.200 0.008 0.000 1.160 277 S HN 0.338 nan 8.310 nan 0.000 0.436 278 L N 0.491 121.742 121.223 0.047 0.000 2.465 278 L HA 0.070 4.411 4.340 0.002 0.000 0.224 278 L C 1.504 178.464 176.870 0.151 0.000 1.145 278 L CA 0.507 55.393 54.840 0.077 0.000 0.834 278 L CB -0.173 41.901 42.059 0.024 0.000 0.944 278 L HN 0.336 nan 8.230 nan 0.000 0.451 279 L N -1.394 119.911 121.223 0.136 0.000 2.628 279 L HA 0.120 4.460 4.340 0.002 0.000 0.229 279 L C 0.676 177.643 176.870 0.162 0.000 1.137 279 L CA -0.105 54.839 54.840 0.174 0.000 0.909 279 L CB 0.082 42.279 42.059 0.230 0.000 1.137 279 L HN 0.104 nan 8.230 nan 0.000 0.470 280 T N 0.000 114.630 114.554 0.127 0.000 3.816 280 T HA 0.000 4.351 4.350 0.002 0.000 0.228 280 T CA 0.000 62.164 62.100 0.107 0.000 1.349 280 T CB 0.000 68.914 68.868 0.077 0.000 0.612 280 T HN 0.000 nan 8.240 nan 0.000 0.658