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 3mpr_1_B DATA FIRST_RESID 2 DATA SEQUENCE YQPTSLTVAS YNLRNANGSD SARGDGWGQR YPVIAQXVQY HDFDIFGTQE DATA SEQUENCE CFLHQLKDXK EALPGYDYIG VGRDDGKDKG EHSAIFYRTD KFDIVEKGDF DATA SEQUENCE WLSETPDVPS KGWDAVLPRI CSWGHFKCKD TGFEFLFFNL HXDHIGKKAR DATA SEQUENCE VESAFLVQEK XKELGRXXXL PAILTGDFNV DQTHQSYDAF VSKGVLCDSY DATA SEQUENCE EKCDYRYALN GTFNNFDPNS FTESRIDHIF VSPSFHVKRY GVLTDTYRSV DATA SEQUENCE REXXXXXXXX XXXXXXXXKA YEARTPSDHF PVKVELVFDL VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 2 Y HA 0.000 nan 4.550 nan 0.000 0.201 2 Y C 0.000 175.926 175.900 0.043 0.000 1.272 2 Y CA 0.000 58.128 58.100 0.046 0.000 1.940 2 Y CB 0.000 38.488 38.460 0.046 0.000 1.050 3 Q N 5.892 125.158 119.800 -0.891 0.000 2.285 3 Q HA 0.647 4.988 4.340 0.002 0.000 0.269 3 Q C -3.182 172.209 176.000 -1.014 0.000 1.030 3 Q CA -2.240 53.143 55.803 -0.699 0.000 0.788 3 Q CB 3.147 31.711 28.738 -0.290 0.000 1.266 3 Q HN 0.332 nan 8.270 nan 0.000 0.438 4 P HA 0.095 nan 4.420 nan 0.000 0.274 4 P C -0.625 176.601 177.300 -0.123 0.000 1.260 4 P CA -0.137 62.852 63.100 -0.186 0.000 0.793 4 P CB 0.708 32.432 31.700 0.039 0.000 1.048 5 T N 0.380 114.903 114.554 -0.052 0.000 2.807 5 T HA 0.375 4.726 4.350 0.002 0.000 0.279 5 T C -0.257 174.442 174.700 -0.001 0.000 0.993 5 T CA -0.263 61.808 62.100 -0.049 0.000 0.970 5 T CB 0.553 69.332 68.868 -0.147 0.000 0.950 5 T HN 0.192 nan 8.240 nan 0.000 0.441 6 S N 3.201 118.917 115.700 0.025 0.000 2.451 6 S HA 0.699 5.170 4.470 0.002 0.000 0.301 6 S C -0.647 174.001 174.600 0.079 0.000 1.116 6 S CA -0.777 57.447 58.200 0.041 0.000 1.093 6 S CB 0.516 63.726 63.200 0.017 0.000 1.017 6 S HN 0.466 nan 8.310 nan 0.000 0.482 7 L N 2.208 123.480 121.223 0.083 0.000 2.408 7 L HA 0.543 4.884 4.340 0.002 0.000 0.268 7 L C -0.411 176.508 176.870 0.082 0.000 0.986 7 L CA -0.726 54.185 54.840 0.117 0.000 0.820 7 L CB 2.326 44.435 42.059 0.084 0.000 1.303 7 L HN 0.459 nan 8.230 nan 0.000 0.411 8 T N 2.628 117.260 114.554 0.129 0.000 2.749 8 T HA 0.524 4.875 4.350 0.002 0.000 0.287 8 T C -0.104 174.665 174.700 0.115 0.000 0.970 8 T CA -0.468 61.696 62.100 0.107 0.000 0.980 8 T CB 1.492 70.453 68.868 0.154 0.000 0.924 8 T HN 0.422 nan 8.240 nan 0.000 0.456 9 V N 0.591 120.525 119.914 0.034 0.000 3.019 9 V HA 1.082 5.203 4.120 0.002 0.000 0.317 9 V C -0.401 175.606 176.094 -0.145 0.000 1.094 9 V CA -1.202 61.132 62.300 0.057 0.000 1.000 9 V CB 1.509 33.440 31.823 0.180 0.000 1.060 9 V HN 1.054 nan 8.190 nan 0.000 0.443 10 A N 1.253 123.992 122.820 -0.134 0.000 2.593 10 A HA 0.914 5.235 4.320 0.002 0.000 0.290 10 A C -0.649 176.936 177.584 0.002 0.000 1.126 10 A CA -0.137 51.677 52.037 -0.372 0.000 0.695 10 A CB 1.703 19.879 19.000 -1.373 0.000 1.290 10 A HN 1.724 nan 8.150 nan 0.000 0.414 11 S N -0.241 115.446 115.700 -0.022 0.000 2.557 11 S HA 0.696 5.167 4.470 0.002 0.000 0.291 11 S C -2.185 172.519 174.600 0.174 0.000 1.116 11 S CA -0.290 57.991 58.200 0.135 0.000 0.992 11 S CB 1.149 64.408 63.200 0.099 0.000 1.028 11 S HN 1.205 nan 8.310 nan 0.000 0.484 12 Y N 4.870 125.219 120.300 0.083 0.000 2.298 12 Y HA 0.384 4.935 4.550 0.002 0.000 0.322 12 Y C -0.788 175.104 175.900 -0.014 0.000 1.138 12 Y CA -1.496 56.641 58.100 0.061 0.000 1.127 12 Y CB 1.117 39.663 38.460 0.143 0.000 1.178 12 Y HN 0.762 nan 8.280 nan 0.000 0.428 13 N N 6.221 124.926 118.700 0.009 0.000 2.405 13 N HA 0.152 4.893 4.740 0.002 0.000 0.260 13 N C 0.379 175.698 175.510 -0.318 0.000 1.152 13 N CA 0.217 53.076 53.050 -0.319 0.000 0.948 13 N CB 0.702 38.688 38.487 -0.836 0.000 1.111 13 N HN 0.866 nan 8.380 nan 0.000 0.485 14 L N 2.399 123.446 121.223 -0.293 0.000 2.558 14 L HA 0.181 4.522 4.340 0.002 0.000 0.225 14 L C 0.444 177.288 176.870 -0.043 0.000 1.128 14 L CA -0.243 54.453 54.840 -0.240 0.000 0.868 14 L CB -0.278 41.711 42.059 -0.116 0.000 1.006 14 L HN 0.615 nan 8.230 nan 0.000 0.454 15 R N 2.753 123.194 120.500 -0.098 0.000 1.234 15 R HA -0.176 4.165 4.340 0.002 0.000 0.419 15 R C -0.224 176.038 176.300 -0.064 0.000 1.334 15 R CA 0.385 56.481 56.100 -0.007 0.000 1.106 15 R CB -1.243 29.142 30.300 0.141 0.000 3.296 15 R HN 0.638 nan 8.270 nan 0.000 0.499 16 N N 3.726 122.349 118.700 -0.128 0.000 2.407 16 N HA 0.224 4.965 4.740 0.002 0.000 0.250 16 N C -0.224 175.269 175.510 -0.029 0.000 1.236 16 N CA 0.309 53.205 53.050 -0.257 0.000 0.879 16 N CB 0.930 39.226 38.487 -0.318 0.000 1.088 16 N HN 0.768 nan 8.380 nan 0.000 0.450 17 A N 2.240 125.041 122.820 -0.031 0.000 2.451 17 A HA 0.239 4.560 4.320 0.002 0.000 0.266 17 A C 0.021 177.767 177.584 0.270 0.000 1.119 17 A CA -0.467 51.659 52.037 0.148 0.000 0.786 17 A CB -0.789 18.274 19.000 0.106 0.000 1.061 17 A HN 0.988 nan 8.150 nan 0.000 0.503 18 N N 0.345 119.179 118.700 0.223 0.000 2.591 18 N HA 0.514 5.255 4.740 0.002 0.000 0.263 18 N C 0.660 176.252 175.510 0.136 0.000 1.308 18 N CA -0.278 52.878 53.050 0.177 0.000 0.837 18 N CB 0.948 39.538 38.487 0.173 0.000 1.548 18 N HN 0.233 nan 8.380 nan 0.000 0.493 19 G N -0.322 108.536 108.800 0.098 0.000 2.448 19 G HA2 -0.157 3.804 3.960 0.002 0.000 0.218 19 G HA3 -0.157 3.804 3.960 0.002 0.000 0.218 19 G C 0.792 175.730 174.900 0.062 0.000 1.135 19 G CA 0.797 45.940 45.100 0.073 0.000 0.784 19 G HN 0.520 nan 8.290 nan 0.000 0.543 20 S N 1.023 116.764 115.700 0.070 0.000 2.348 20 S HA -0.100 4.371 4.470 0.002 0.000 0.221 20 S C 1.996 176.625 174.600 0.047 0.000 1.033 20 S CA 1.283 59.518 58.200 0.059 0.000 1.010 20 S CB -0.268 62.975 63.200 0.071 0.000 0.891 20 S HN 0.313 nan 8.310 nan 0.000 0.442 21 D N 1.515 121.955 120.400 0.066 0.000 2.104 21 D HA -0.050 4.591 4.640 0.002 0.000 0.194 21 D C 2.207 178.489 176.300 -0.029 0.000 0.994 21 D CA 1.124 55.127 54.000 0.005 0.000 0.830 21 D CB -0.519 40.322 40.800 0.068 0.000 0.959 21 D HN 0.258 nan 8.370 nan 0.000 0.452 22 S N 0.462 116.183 115.700 0.035 0.000 2.370 22 S HA -0.175 4.296 4.470 0.002 0.000 0.226 22 S C 2.097 176.701 174.600 0.008 0.000 1.033 22 S CA 1.242 59.464 58.200 0.036 0.000 1.011 22 S CB -0.252 62.993 63.200 0.074 0.000 0.852 22 S HN 0.392 nan 8.310 nan 0.000 0.457 23 A N 1.554 124.380 122.820 0.010 0.000 1.969 23 A HA -0.043 4.278 4.320 0.002 0.000 0.218 23 A C 2.046 179.620 177.584 -0.016 0.000 1.169 23 A CA 1.006 53.044 52.037 0.002 0.000 0.635 23 A CB -0.345 18.662 19.000 0.010 0.000 0.810 23 A HN 0.409 nan 8.150 nan 0.000 0.445 24 R N -1.457 119.023 120.500 -0.034 0.000 2.313 24 R HA 0.161 4.502 4.340 0.002 0.000 0.199 24 R C 1.186 177.433 176.300 -0.089 0.000 0.958 24 R CA 0.551 56.616 56.100 -0.058 0.000 1.047 24 R CB -0.071 30.189 30.300 -0.066 0.000 0.955 24 R HN 0.695 nan 8.270 nan 0.000 0.481 25 G N 1.157 109.907 108.800 -0.082 0.000 2.141 25 G HA2 -0.179 3.782 3.960 0.002 0.000 0.231 25 G HA3 -0.179 3.782 3.960 0.002 0.000 0.231 25 G C -0.150 174.679 174.900 -0.119 0.000 0.984 25 G CA 0.028 45.082 45.100 -0.076 0.000 0.660 25 G HN 0.320 nan 8.290 nan 0.000 0.525 26 D N 1.028 121.292 120.400 -0.227 0.000 2.755 26 D HA 0.360 5.001 4.640 0.002 0.000 0.257 26 D C 1.273 177.479 176.300 -0.157 0.000 1.291 26 D CA 0.493 54.259 54.000 -0.390 0.000 0.836 26 D CB 0.276 40.336 40.800 -1.234 0.000 1.059 26 D HN 0.521 nan 8.370 nan 0.000 0.486 27 G N 0.026 108.819 108.800 -0.012 0.000 2.442 27 G HA2 -0.075 3.886 3.960 0.002 0.000 0.249 27 G HA3 -0.075 3.886 3.960 0.002 0.000 0.249 27 G C 1.022 176.036 174.900 0.191 0.000 1.263 27 G CA -0.599 44.563 45.100 0.103 0.000 0.846 27 G HN 0.273 nan 8.290 nan 0.000 0.555 28 W N 2.148 123.515 121.300 0.111 0.000 2.290 28 W HA -0.218 4.443 4.660 0.001 0.000 0.318 28 W C 1.910 178.560 176.519 0.217 0.000 1.248 28 W CA 1.810 59.254 57.345 0.166 0.000 1.263 28 W CB -0.422 29.149 29.460 0.186 0.000 1.147 28 W HN 0.622 nan 8.180 nan 0.000 0.494 29 G N 0.024 108.906 108.800 0.137 0.000 2.450 29 G HA2 -0.367 3.594 3.960 0.002 0.000 0.220 29 G HA3 -0.367 3.594 3.960 0.002 0.000 0.220 29 G C 1.442 176.195 174.900 -0.244 0.000 1.130 29 G CA 1.218 46.317 45.100 -0.001 0.000 0.760 29 G HN 0.525 nan 8.290 nan 0.000 0.557 30 Q N -0.304 119.393 119.800 -0.172 0.000 2.212 30 Q HA 0.070 4.411 4.340 0.002 0.000 0.199 30 Q C 2.656 178.400 176.000 -0.428 0.000 0.950 30 Q CA 0.370 56.031 55.803 -0.237 0.000 0.863 30 Q CB 0.020 28.719 28.738 -0.066 0.000 0.944 30 Q HN 0.436 nan 8.270 nan 0.000 0.465 31 R N -0.325 119.967 120.500 -0.346 0.000 2.075 31 R HA -0.100 4.241 4.340 0.002 0.000 0.226 31 R C 2.371 178.364 176.300 -0.513 0.000 1.114 31 R CA 1.335 57.218 56.100 -0.360 0.000 0.972 31 R CB -0.472 29.813 30.300 -0.025 0.000 0.869 31 R HN 0.429 nan 8.270 nan 0.000 0.437 32 Y N 1.054 120.858 120.300 -0.827 0.000 2.274 32 Y HA 0.062 4.612 4.550 0.001 0.000 0.290 32 Y C -1.106 174.480 175.900 -0.522 0.000 1.145 32 Y CA 0.321 57.864 58.100 -0.927 0.000 1.203 32 Y CB -1.562 35.872 38.460 -1.709 0.000 0.984 32 Y HN -0.043 nan 8.280 nan 0.000 0.533 33 P HA -0.142 nan 4.420 nan 0.000 0.218 33 P C 1.833 178.896 177.300 -0.395 0.000 1.149 33 P CA 1.731 64.441 63.100 -0.651 0.000 0.817 33 P CB 0.058 31.358 31.700 -0.666 0.000 0.785 34 V N -0.562 119.099 119.914 -0.421 0.000 2.407 34 V HA -0.181 3.940 4.120 0.002 0.000 0.245 34 V C 2.324 178.323 176.094 -0.159 0.000 1.041 34 V CA 1.344 63.466 62.300 -0.297 0.000 1.040 34 V CB -0.998 30.581 31.823 -0.406 0.000 0.671 34 V HN 0.039 nan 8.190 nan 0.000 0.455 35 I N 0.838 121.325 120.570 -0.139 0.000 2.151 35 I HA -0.307 3.864 4.170 0.002 0.000 0.243 35 I C 2.709 178.769 176.117 -0.095 0.000 1.080 35 I CA 1.755 63.039 61.300 -0.026 0.000 1.339 35 I CB -0.615 37.344 38.000 -0.068 0.000 1.039 35 I HN 0.309 nan 8.210 nan 0.000 0.409 36 A N -0.132 122.605 122.820 -0.139 0.000 1.902 36 A HA -0.162 4.159 4.320 0.002 0.000 0.217 36 A C 1.631 179.114 177.584 -0.168 0.000 1.181 36 A CA 1.081 53.024 52.037 -0.157 0.000 0.623 36 A CB -0.502 18.443 19.000 -0.091 0.000 0.818 36 A HN 0.430 nan 8.150 nan 0.000 0.443 40 Q N -0.453 119.180 119.800 -0.277 0.000 2.049 40 Q HA -0.112 4.229 4.340 0.002 0.000 0.198 40 Q C 1.999 177.941 176.000 -0.097 0.000 0.971 40 Q CA 2.261 58.012 55.803 -0.088 0.000 0.833 40 Q CB -0.060 28.665 28.738 -0.022 0.000 0.896 40 Q HN 0.745 nan 8.270 nan 0.000 0.434 41 Y N 0.421 120.573 120.300 -0.247 0.000 2.242 41 Y HA -0.192 4.359 4.550 0.002 0.000 0.291 41 Y C 1.296 176.975 175.900 -0.367 0.000 1.137 41 Y CA 1.677 59.593 58.100 -0.307 0.000 1.181 41 Y CB 0.060 38.276 38.460 -0.407 0.000 0.989 41 Y HN 0.186 nan 8.280 nan 0.000 0.527 42 H N -0.178 118.772 119.070 -0.200 0.000 2.539 42 H HA 0.102 4.659 4.556 0.002 0.000 0.269 42 H C -0.215 175.071 175.328 -0.071 0.000 0.980 42 H CA 0.577 56.522 56.048 -0.172 0.000 1.152 42 H CB 0.030 29.714 29.762 -0.130 0.000 1.407 42 H HN 0.146 nan 8.280 nan 0.000 0.564 43 D N 0.136 120.516 120.400 -0.032 0.000 2.746 43 D HA -0.184 4.457 4.640 0.002 0.000 0.236 43 D C -0.998 175.512 176.300 0.350 0.000 1.129 43 D CA 0.441 54.508 54.000 0.111 0.000 0.691 43 D CB -1.662 39.170 40.800 0.054 0.000 1.077 43 D HN 0.257 nan 8.370 nan 0.000 0.432 44 F N 1.086 121.121 119.950 0.142 0.000 2.533 44 F HA 0.067 4.595 4.527 0.001 0.000 0.378 44 F C 1.850 177.888 175.800 0.396 0.000 1.070 44 F CA -0.661 57.461 58.000 0.203 0.000 1.172 44 F CB 0.400 39.422 39.000 0.035 0.000 1.085 44 F HN -0.124 nan 8.300 nan 0.000 0.552 45 D N 2.535 123.244 120.400 0.515 0.000 2.162 45 D HA 0.037 4.678 4.640 0.002 0.000 0.203 45 D C 0.682 177.326 176.300 0.573 0.000 0.967 45 D CA 1.329 55.638 54.000 0.515 0.000 0.840 45 D CB 0.790 41.883 40.800 0.488 0.000 0.972 45 D HN 0.432 nan 8.370 nan 0.000 0.482 46 I N -0.232 120.576 120.570 0.397 0.000 2.722 46 I HA 0.329 4.500 4.170 0.002 0.000 0.292 46 I C -1.979 174.219 176.117 0.136 0.000 1.267 46 I CA -0.914 60.423 61.300 0.063 0.000 1.036 46 I CB 1.537 39.169 38.000 -0.612 0.000 1.281 46 I HN -0.204 nan 8.210 nan 0.000 0.423 47 F N 5.075 124.990 119.950 -0.059 0.000 2.608 47 F HA 0.871 5.399 4.527 0.001 0.000 0.309 47 F C -0.376 175.530 175.800 0.177 0.000 1.103 47 F CA -1.038 57.009 58.000 0.078 0.000 0.954 47 F CB 0.948 40.009 39.000 0.103 0.000 1.267 47 F HN 0.438 nan 8.300 nan 0.000 0.444 48 G N 1.062 110.127 108.800 0.442 0.000 2.353 48 G HA2 0.521 4.482 3.960 0.002 0.000 0.284 48 G HA3 0.521 4.482 3.960 0.002 0.000 0.284 48 G C -0.672 174.411 174.900 0.304 0.000 1.172 48 G CA -0.238 45.081 45.100 0.365 0.000 0.854 48 G HN 1.030 nan 8.290 nan 0.000 0.485 49 T N -0.073 114.605 114.554 0.207 0.000 2.940 49 T HA 0.735 5.086 4.350 0.002 0.000 0.288 49 T C -0.458 174.255 174.700 0.021 0.000 1.033 49 T CA -0.822 61.371 62.100 0.156 0.000 1.033 49 T CB 2.255 71.228 68.868 0.175 0.000 1.079 49 T HN 0.429 nan 8.240 nan 0.000 0.496 50 Q N 0.039 119.789 119.800 -0.084 0.000 2.423 50 Q HA 0.595 4.936 4.340 0.002 0.000 0.278 50 Q C -0.150 175.738 176.000 -0.186 0.000 1.097 50 Q CA -0.787 54.920 55.803 -0.161 0.000 0.809 50 Q CB 1.962 30.473 28.738 -0.378 0.000 1.391 50 Q HN 0.926 nan 8.270 nan 0.000 0.428 51 E N -1.353 118.765 120.200 -0.135 0.000 4.129 51 E HA -0.201 4.150 4.350 0.002 0.000 0.354 51 E C -0.837 175.501 176.600 -0.436 0.000 0.673 51 E CA 0.467 56.731 56.400 -0.226 0.000 1.347 51 E CB -1.534 28.049 29.700 -0.195 0.000 1.722 51 E HN 0.613 nan 8.360 nan 0.000 0.410 52 C N 1.844 120.928 119.300 -0.359 0.000 2.585 52 C HA 0.338 4.799 4.460 0.002 0.000 0.406 52 C C 0.863 175.613 174.990 -0.400 0.000 1.312 52 C CA -0.462 58.267 59.018 -0.482 0.000 1.924 52 C CB -0.849 26.658 27.740 -0.388 0.000 2.578 52 C HN 0.093 nan 8.230 nan 0.000 0.580 53 F N 2.212 121.994 119.950 -0.280 0.000 2.403 53 F HA 0.232 4.760 4.527 0.002 0.000 0.320 53 F C 1.207 176.847 175.800 -0.266 0.000 1.176 53 F CA -0.603 57.321 58.000 -0.128 0.000 1.206 53 F CB 0.056 38.999 39.000 -0.094 0.000 1.235 53 F HN 0.423 nan 8.300 nan 0.000 0.565 54 L N 1.708 123.022 121.223 0.151 0.000 2.021 54 L HA -0.269 4.072 4.340 0.002 0.000 0.215 54 L C 2.804 179.637 176.870 -0.063 0.000 1.074 54 L CA 2.141 56.958 54.840 -0.040 0.000 0.760 54 L CB -1.175 40.966 42.059 0.137 0.000 0.889 54 L HN 0.760 nan 8.230 nan 0.000 0.433 55 H N -1.093 117.972 119.070 -0.008 0.000 2.387 55 H HA -0.163 4.394 4.556 0.002 0.000 0.299 55 H C 1.790 177.081 175.328 -0.061 0.000 1.090 55 H CA 1.658 57.694 56.048 -0.021 0.000 1.332 55 H CB -0.512 29.246 29.762 -0.007 0.000 1.386 55 H HN 0.582 nan 8.280 nan 0.000 0.516 56 Q N 0.658 119.971 119.800 -0.811 0.000 2.119 56 Q HA -0.011 4.330 4.340 0.002 0.000 0.201 56 Q C 2.833 178.688 176.000 -0.241 0.000 0.972 56 Q CA 1.227 56.617 55.803 -0.689 0.000 0.847 56 Q CB 0.132 28.046 28.738 -1.374 0.000 0.903 56 Q HN 0.453 nan 8.270 nan 0.000 0.433 57 L N 0.767 121.810 121.223 -0.300 0.000 2.056 57 L HA -0.186 4.155 4.340 0.002 0.000 0.207 57 L C 2.570 179.421 176.870 -0.033 0.000 1.078 57 L CA 1.156 55.852 54.840 -0.241 0.000 0.749 57 L CB -0.451 41.168 42.059 -0.733 0.000 0.901 57 L HN 0.178 nan 8.230 nan 0.000 0.433 58 K N 0.201 120.596 120.400 -0.008 0.000 2.032 58 K HA -0.140 4.181 4.320 0.002 0.000 0.209 58 K C 0.543 177.178 176.600 0.059 0.000 1.048 58 K CA 1.102 57.438 56.287 0.083 0.000 0.927 58 K CB -0.024 32.528 32.500 0.086 0.000 0.712 58 K HN 0.196 nan 8.250 nan 0.000 0.441 62 E N 0.851 121.141 120.200 0.149 0.000 2.106 62 E HA -0.063 4.288 4.350 0.002 0.000 0.192 62 E C 1.377 178.052 176.600 0.126 0.000 0.984 62 E CA 1.267 57.742 56.400 0.124 0.000 0.806 62 E CB 0.070 29.837 29.700 0.112 0.000 0.750 62 E HN 0.385 nan 8.360 nan 0.000 0.458 63 A N 0.340 123.243 122.820 0.139 0.000 2.167 63 A HA 0.107 4.428 4.320 0.002 0.000 0.214 63 A C 1.042 178.674 177.584 0.080 0.000 1.151 63 A CA 0.271 52.378 52.037 0.116 0.000 0.735 63 A CB 0.139 19.236 19.000 0.163 0.000 0.802 63 A HN 0.231 nan 8.150 nan 0.000 0.467 64 L N 0.477 121.768 121.223 0.114 0.000 2.637 64 L HA 0.244 4.585 4.340 0.002 0.000 0.241 64 L C -1.796 175.240 176.870 0.277 0.000 1.398 64 L CA -1.338 53.594 54.840 0.154 0.000 0.895 64 L CB 1.573 43.639 42.059 0.011 0.000 1.183 64 L HN 0.087 nan 8.230 nan 0.000 0.497 65 P HA -0.129 nan 4.420 nan 0.000 0.221 65 P C 1.273 178.667 177.300 0.157 0.000 1.145 65 P CA 0.997 64.191 63.100 0.157 0.000 0.795 65 P CB 0.330 32.092 31.700 0.104 0.000 0.775 66 G N -2.365 106.558 108.800 0.206 0.000 3.181 66 G HA2 0.057 4.018 3.960 0.002 0.000 0.219 66 G HA3 0.057 4.018 3.960 0.002 0.000 0.219 66 G C -0.174 174.696 174.900 -0.049 0.000 1.182 66 G CA 0.001 45.138 45.100 0.062 0.000 0.791 66 G HN 0.234 nan 8.290 nan 0.000 0.537 67 Y N -0.914 119.418 120.300 0.054 0.000 2.524 67 Y HA 0.573 5.124 4.550 0.002 0.000 0.344 67 Y C -0.301 175.545 175.900 -0.090 0.000 1.012 67 Y CA -1.168 56.942 58.100 0.017 0.000 1.068 67 Y CB 2.350 40.953 38.460 0.237 0.000 1.249 67 Y HN -0.070 nan 8.280 nan 0.000 0.468 68 D N -0.170 120.077 120.400 -0.255 0.000 2.614 68 D HA 0.386 5.027 4.640 0.002 0.000 0.264 68 D C -1.665 174.406 176.300 -0.382 0.000 1.092 68 D CA -0.409 53.403 54.000 -0.314 0.000 1.071 68 D CB 1.989 42.545 40.800 -0.408 0.000 1.443 68 D HN 0.424 nan 8.370 nan 0.000 0.528 69 Y N -0.973 119.075 120.300 -0.420 0.000 2.615 69 Y HA 0.687 5.238 4.550 0.002 0.000 0.341 69 Y C -0.909 174.867 175.900 -0.207 0.000 1.089 69 Y CA -1.152 56.635 58.100 -0.523 0.000 1.049 69 Y CB 0.930 38.577 38.460 -1.355 0.000 1.296 69 Y HN 0.357 nan 8.280 nan 0.000 0.470 70 I N -0.044 120.530 120.570 0.006 0.000 2.892 70 I HA 1.074 5.245 4.170 0.002 0.000 0.306 70 I C -0.175 175.961 176.117 0.031 0.000 1.078 70 I CA -1.236 60.025 61.300 -0.065 0.000 1.032 70 I CB 2.250 40.162 38.000 -0.148 0.000 1.229 70 I HN 1.234 nan 8.210 nan 0.000 0.435 71 G N 2.825 111.617 108.800 -0.012 0.000 2.653 71 G HA2 0.337 4.298 3.960 0.002 0.000 0.656 71 G HA3 0.337 4.298 3.960 0.002 0.000 0.656 71 G C -1.111 173.875 174.900 0.144 0.000 1.419 71 G CA -0.369 44.733 45.100 0.003 0.000 0.862 71 G HN 1.417 nan 8.290 nan 0.000 0.639 72 V N 0.658 120.586 119.914 0.024 0.000 3.211 72 V HA 1.011 5.132 4.120 0.002 0.000 0.319 72 V C 1.135 177.089 176.094 -0.233 0.000 1.096 72 V CA -0.144 62.187 62.300 0.050 0.000 1.029 72 V CB 1.605 33.438 31.823 0.016 0.000 1.137 72 V HN 2.160 nan 8.190 nan 0.000 0.453 73 G N 0.819 109.378 108.800 -0.402 0.000 2.442 73 G HA2 0.323 4.284 3.960 0.002 0.000 0.249 73 G HA3 0.323 4.284 3.960 0.002 0.000 0.249 73 G C 0.707 175.529 174.900 -0.131 0.000 1.263 73 G CA -0.078 44.633 45.100 -0.648 0.000 0.846 73 G HN 1.166 nan 8.290 nan 0.000 0.555 74 R N 0.767 121.218 120.500 -0.082 0.000 2.236 74 R HA 0.019 4.360 4.340 0.002 0.000 0.208 74 R C 0.532 177.054 176.300 0.370 0.000 1.036 74 R CA 1.025 57.273 56.100 0.248 0.000 1.001 74 R CB 0.070 30.440 30.300 0.117 0.000 0.896 74 R HN 0.384 nan 8.270 nan 0.000 0.464 75 D N 1.760 122.254 120.400 0.156 0.000 2.103 75 D HA -0.123 4.518 4.640 0.002 0.000 0.199 75 D C 1.018 177.340 176.300 0.036 0.000 0.978 75 D CA 1.699 55.751 54.000 0.087 0.000 0.829 75 D CB -0.044 40.794 40.800 0.063 0.000 0.981 75 D HN 0.544 nan 8.370 nan 0.000 0.464 76 D N -2.340 118.099 120.400 0.064 0.000 2.520 76 D HA 0.174 4.815 4.640 0.002 0.000 0.223 76 D C 1.376 177.721 176.300 0.074 0.000 1.186 76 D CA 0.639 54.649 54.000 0.016 0.000 0.821 76 D CB 0.250 41.058 40.800 0.013 0.000 1.072 76 D HN 0.194 nan 8.370 nan 0.000 0.518 77 G N 0.682 109.632 108.800 0.250 0.000 2.162 77 G HA2 -0.348 3.613 3.960 0.002 0.000 0.260 77 G HA3 -0.348 3.613 3.960 0.002 0.000 0.260 77 G C 0.578 175.593 174.900 0.192 0.000 0.976 77 G CA 0.944 46.282 45.100 0.397 0.000 0.655 77 G HN 0.528 nan 8.290 nan 0.000 0.533 78 K N -1.474 118.997 120.400 0.120 0.000 4.487 78 K HA 0.365 4.686 4.320 0.002 0.000 0.281 78 K C 0.547 177.214 176.600 0.111 0.000 1.137 78 K CA -0.021 56.322 56.287 0.094 0.000 1.838 78 K CB 0.149 32.690 32.500 0.070 0.000 3.041 78 K HN -0.081 nan 8.250 nan 0.000 0.759 79 D N 0.958 121.424 120.400 0.111 0.000 2.369 79 D HA 0.107 4.748 4.640 0.002 0.000 0.211 79 D C -0.533 175.865 176.300 0.163 0.000 1.077 79 D CA 0.495 54.596 54.000 0.168 0.000 0.842 79 D CB 0.509 41.389 40.800 0.134 0.000 0.947 79 D HN 0.067 nan 8.370 nan 0.000 0.509 80 K N 0.503 120.958 120.400 0.092 0.000 2.156 80 K HA 0.548 4.869 4.320 0.002 0.000 0.271 80 K C 0.495 177.143 176.600 0.080 0.000 0.995 80 K CA -0.351 55.990 56.287 0.090 0.000 0.890 80 K CB 1.992 34.525 32.500 0.055 0.000 1.073 80 K HN 0.051 nan 8.250 nan 0.000 0.454 81 G N 1.829 110.741 108.800 0.187 0.000 2.655 81 G HA2 -0.190 3.771 3.960 0.002 0.000 0.680 81 G HA3 -0.190 3.771 3.960 0.002 0.000 0.680 81 G C -0.981 174.045 174.900 0.210 0.000 1.302 81 G CA -0.947 44.293 45.100 0.232 0.000 0.872 81 G HN 0.603 nan 8.290 nan 0.000 0.540 82 E N 0.018 120.240 120.200 0.036 0.000 2.404 82 E HA 0.459 4.810 4.350 0.002 0.000 0.261 82 E C -0.100 176.420 176.600 -0.133 0.000 1.074 82 E CA 0.038 56.337 56.400 -0.167 0.000 0.917 82 E CB 0.411 29.956 29.700 -0.259 0.000 0.965 82 E HN 0.525 nan 8.360 nan 0.000 0.433 83 H N -0.602 118.374 119.070 -0.156 0.000 2.670 83 H HA 0.268 4.825 4.556 0.002 0.000 0.361 83 H C -0.611 174.646 175.328 -0.117 0.000 1.169 83 H CA -0.736 55.240 56.048 -0.121 0.000 1.198 83 H CB 1.724 31.404 29.762 -0.136 0.000 1.700 83 H HN 0.222 nan 8.280 nan 0.000 0.542 84 S N 1.145 116.849 115.700 0.007 0.000 2.694 84 S HA 0.421 4.892 4.470 0.002 0.000 0.211 84 S C 0.120 174.730 174.600 0.017 0.000 1.328 84 S CA -0.570 57.625 58.200 -0.009 0.000 1.236 84 S CB -0.376 62.788 63.200 -0.060 0.000 1.121 84 S HN 0.752 nan 8.310 nan 0.000 0.517 85 A N 1.774 124.608 122.820 0.024 0.000 2.477 85 A HA 0.514 4.835 4.320 0.002 0.000 0.246 85 A C 0.042 177.625 177.584 -0.002 0.000 1.078 85 A CA -0.079 51.939 52.037 -0.033 0.000 0.770 85 A CB -0.039 18.805 19.000 -0.260 0.000 1.011 85 A HN 0.646 nan 8.150 nan 0.000 0.494 86 I N 2.226 122.777 120.570 -0.032 0.000 2.339 86 I HA 0.312 4.483 4.170 0.002 0.000 0.290 86 I C -0.894 175.136 176.117 -0.144 0.000 0.994 86 I CA -0.116 61.150 61.300 -0.056 0.000 1.191 86 I CB 1.046 39.046 38.000 -0.000 0.000 1.343 86 I HN 0.527 nan 8.210 nan 0.000 0.458 87 F N 6.611 126.293 119.950 -0.445 0.000 2.399 87 F HA 0.516 5.044 4.527 0.001 0.000 0.334 87 F C -0.143 175.589 175.800 -0.113 0.000 1.097 87 F CA -0.320 57.462 58.000 -0.363 0.000 1.076 87 F CB 1.188 39.629 39.000 -0.932 0.000 1.162 87 F HN 0.320 nan 8.300 nan 0.000 0.495 88 Y N -0.580 119.859 120.300 0.231 0.000 2.581 88 Y HA 0.610 5.161 4.550 0.002 0.000 0.337 88 Y C -0.994 175.028 175.900 0.203 0.000 1.108 88 Y CA -1.969 56.232 58.100 0.169 0.000 1.033 88 Y CB 0.954 39.331 38.460 -0.138 0.000 1.318 88 Y HN 0.429 nan 8.280 nan 0.000 0.459 89 R N 1.635 122.217 120.500 0.137 0.000 2.370 89 R HA 0.157 4.498 4.340 0.002 0.000 0.309 89 R C 0.777 177.125 176.300 0.080 0.000 1.059 89 R CA 0.637 56.592 56.100 -0.242 0.000 0.981 89 R CB 0.853 31.029 30.300 -0.206 0.000 0.972 89 R HN 1.018 nan 8.270 nan 0.000 0.437 90 T N -1.853 112.648 114.554 -0.088 0.000 2.995 90 T HA -0.123 4.228 4.350 0.002 0.000 0.269 90 T C 1.081 175.825 174.700 0.072 0.000 1.091 90 T CA 1.086 63.227 62.100 0.069 0.000 1.128 90 T CB -0.046 68.806 68.868 -0.025 0.000 0.891 90 T HN 0.615 nan 8.240 nan 0.000 0.492 91 D N 0.774 121.162 120.400 -0.020 0.000 2.340 91 D HA 0.053 4.694 4.640 0.002 0.000 0.220 91 D C 1.577 177.819 176.300 -0.095 0.000 1.039 91 D CA 0.253 54.229 54.000 -0.041 0.000 0.866 91 D CB -0.081 40.685 40.800 -0.055 0.000 0.913 91 D HN 0.380 nan 8.370 nan 0.000 0.523 92 K N -1.076 119.223 120.400 -0.168 0.000 2.399 92 K HA 0.201 4.522 4.320 0.002 0.000 0.196 92 K C -0.355 175.858 176.600 -0.644 0.000 1.103 92 K CA 0.150 56.140 56.287 -0.495 0.000 0.986 92 K CB 0.975 32.978 32.500 -0.828 0.000 0.952 92 K HN 0.046 nan 8.250 nan 0.000 0.541 93 F N 0.856 120.928 119.950 0.203 0.000 2.588 93 F HA 0.334 4.862 4.527 0.002 0.000 0.310 93 F C -0.284 175.626 175.800 0.184 0.000 1.082 93 F CA -1.318 56.814 58.000 0.220 0.000 0.929 93 F CB 1.579 40.731 39.000 0.254 0.000 1.254 93 F HN -0.256 nan 8.300 nan 0.000 0.455 94 D N 2.165 122.736 120.400 0.284 0.000 2.181 94 D HA 0.451 5.092 4.640 0.002 0.000 0.248 94 D C -0.369 175.897 176.300 -0.055 0.000 1.020 94 D CA -0.202 53.862 54.000 0.106 0.000 0.891 94 D CB 2.609 43.431 40.800 0.036 0.000 1.187 94 D HN 0.346 nan 8.370 nan 0.000 0.443 95 I N 2.207 122.643 120.570 -0.224 0.000 2.312 95 I HA 0.006 4.177 4.170 0.002 0.000 0.291 95 I C 1.536 177.414 176.117 -0.399 0.000 1.031 95 I CA -0.444 60.554 61.300 -0.504 0.000 1.293 95 I CB 1.451 39.122 38.000 -0.549 0.000 1.403 95 I HN 0.169 nan 8.210 nan 0.000 0.484 96 V N 4.815 124.432 119.914 -0.495 0.000 2.346 96 V HA -0.010 4.111 4.120 0.002 0.000 0.244 96 V C 0.767 176.624 176.094 -0.395 0.000 1.037 96 V CA 1.289 63.283 62.300 -0.510 0.000 1.029 96 V CB -0.321 30.906 31.823 -0.993 0.000 0.663 96 V HN 0.835 nan 8.190 nan 0.000 0.454 97 E N -0.268 119.713 120.200 -0.364 0.000 2.412 97 E HA 0.518 4.869 4.350 0.002 0.000 0.279 97 E C -1.480 174.901 176.600 -0.365 0.000 0.984 97 E CA -0.826 55.450 56.400 -0.207 0.000 0.788 97 E CB 2.132 31.863 29.700 0.052 0.000 1.277 97 E HN 0.397 nan 8.360 nan 0.000 0.455 98 K N 0.801 120.857 120.400 -0.573 0.000 2.533 98 K HA 0.883 5.204 4.320 0.002 0.000 0.272 98 K C -0.698 175.078 176.600 -1.374 0.000 0.985 98 K CA -0.851 54.780 56.287 -1.094 0.000 0.876 98 K CB 2.283 34.344 32.500 -0.731 0.000 1.452 98 K HN 0.582 nan 8.250 nan 0.000 0.439 99 G N 0.544 108.193 108.800 -1.920 0.000 2.489 99 G HA2 0.508 4.469 3.960 0.002 0.000 0.305 99 G HA3 0.508 4.469 3.960 0.002 0.000 0.305 99 G C -2.118 172.251 174.900 -0.886 0.000 1.311 99 G CA -0.706 43.727 45.100 -1.113 0.000 0.813 99 G HN 0.659 nan 8.290 nan 0.000 0.480 100 D N -1.254 119.024 120.400 -0.202 0.000 2.655 100 D HA 0.658 5.299 4.640 0.002 0.000 0.229 100 D C -1.033 175.326 176.300 0.098 0.000 1.229 100 D CA -0.386 53.503 54.000 -0.185 0.000 0.807 100 D CB 2.235 42.784 40.800 -0.418 0.000 1.514 100 D HN 0.642 nan 8.370 nan 0.000 0.444 101 F N -1.806 118.100 119.950 -0.072 0.000 2.631 101 F HA 0.643 5.171 4.527 0.002 0.000 0.308 101 F C -1.282 174.449 175.800 -0.115 0.000 1.097 101 F CA -1.245 56.781 58.000 0.045 0.000 0.952 101 F CB 1.156 40.298 39.000 0.236 0.000 1.307 101 F HN 0.213 nan 8.300 nan 0.000 0.450 102 W N 3.026 124.484 121.300 0.264 0.000 2.313 102 W HA 0.458 5.119 4.660 0.001 0.000 0.328 102 W C -0.465 176.221 176.519 0.278 0.000 1.197 102 W CA -0.846 56.593 57.345 0.156 0.000 1.235 102 W CB 1.758 31.271 29.460 0.088 0.000 1.158 102 W HN 0.455 nan 8.180 nan 0.000 0.578 103 L N 4.520 125.975 121.223 0.388 0.000 2.395 103 L HA 0.080 4.421 4.340 0.002 0.000 0.268 103 L C 0.470 177.614 176.870 0.456 0.000 1.223 103 L CA 0.340 55.451 54.840 0.453 0.000 1.093 103 L CB -0.851 41.419 42.059 0.351 0.000 1.349 103 L HN 0.316 nan 8.230 nan 0.000 0.427 104 S N -0.607 115.264 115.700 0.285 0.000 2.703 104 S HA 0.314 4.785 4.470 0.002 0.000 0.273 104 S C 0.279 174.571 174.600 -0.513 0.000 1.178 104 S CA -0.887 57.110 58.200 -0.337 0.000 0.838 104 S CB 1.291 64.394 63.200 -0.162 0.000 1.178 104 S HN 0.305 nan 8.310 nan 0.000 0.494 105 E N 1.149 120.867 120.200 -0.803 0.000 2.418 105 E HA 0.099 4.450 4.350 0.002 0.000 0.197 105 E C 0.467 176.976 176.600 -0.151 0.000 1.026 105 E CA 1.196 57.349 56.400 -0.413 0.000 0.862 105 E CB -0.063 29.370 29.700 -0.445 0.000 0.799 105 E HN 0.744 nan 8.360 nan 0.000 0.518 106 T N -2.593 111.889 114.554 -0.119 0.000 3.401 106 T HA 0.300 4.651 4.350 0.002 0.000 0.341 106 T C -2.490 172.259 174.700 0.082 0.000 1.674 106 T CA -1.977 60.107 62.100 -0.027 0.000 1.600 106 T CB 1.075 69.900 68.868 -0.070 0.000 0.974 106 T HN -0.215 nan 8.240 nan 0.000 0.672 107 P HA 0.021 nan 4.420 nan 0.000 0.225 107 P C 0.763 178.343 177.300 0.466 0.000 1.148 107 P CA 0.736 64.058 63.100 0.369 0.000 0.779 107 P CB 0.119 32.004 31.700 0.310 0.000 0.780 108 D N -0.994 119.575 120.400 0.282 0.000 2.317 108 D HA -0.019 4.622 4.640 0.002 0.000 0.211 108 D C 0.773 177.201 176.300 0.214 0.000 0.966 108 D CA 0.696 54.860 54.000 0.274 0.000 0.876 108 D CB 0.058 40.944 40.800 0.143 0.000 0.927 108 D HN 0.136 nan 8.370 nan 0.000 0.519 109 V N -3.466 116.451 119.914 0.005 0.000 2.962 109 V HA 0.555 4.676 4.120 0.002 0.000 0.313 109 V C -2.915 172.528 176.094 -1.085 0.000 1.099 109 V CA -2.828 59.205 62.300 -0.445 0.000 0.971 109 V CB 2.076 33.732 31.823 -0.277 0.000 1.028 109 V HN -0.349 nan 8.190 nan 0.000 0.430 110 P HA 0.252 nan 4.420 nan 0.000 0.260 110 P C -0.285 176.539 177.300 -0.794 0.000 1.185 110 P CA 0.833 62.856 63.100 -1.795 0.000 0.763 110 P CB 0.216 31.367 31.700 -0.915 0.000 0.776 111 S N 1.894 117.270 115.700 -0.540 0.000 2.578 111 S HA 0.478 4.949 4.470 0.002 0.000 0.272 111 S C -1.207 173.364 174.600 -0.048 0.000 1.145 111 S CA -1.215 56.855 58.200 -0.217 0.000 0.835 111 S CB 1.292 64.379 63.200 -0.188 0.000 1.104 111 S HN 0.133 nan 8.310 nan 0.000 0.458 112 K N 0.341 120.715 120.400 -0.044 0.000 2.118 112 K HA 0.652 4.973 4.320 0.002 0.000 0.267 112 K C 0.228 176.800 176.600 -0.046 0.000 0.991 112 K CA -0.533 55.758 56.287 0.007 0.000 0.916 112 K CB 1.408 33.911 32.500 0.005 0.000 1.041 112 K HN 0.797 nan 8.250 nan 0.000 0.455 113 G N 1.677 110.488 108.800 0.018 0.000 2.379 113 G HA2 0.284 4.245 3.960 0.002 0.000 0.327 113 G HA3 0.284 4.245 3.960 0.002 0.000 0.327 113 G C -0.304 174.676 174.900 0.134 0.000 1.145 113 G CA -0.505 44.513 45.100 -0.135 0.000 0.905 113 G HN 0.699 nan 8.290 nan 0.000 0.466 114 W N 0.598 121.930 121.300 0.053 0.000 2.259 114 W HA -0.282 4.379 4.660 0.001 0.000 0.293 114 W C 1.281 177.821 176.519 0.036 0.000 1.351 114 W CA 1.976 59.347 57.345 0.043 0.000 1.295 114 W CB -1.144 28.346 29.460 0.050 0.000 0.892 114 W HN 0.725 nan 8.180 nan 0.000 0.520 115 D N 0.964 121.560 120.400 0.327 0.000 2.358 115 D HA 0.461 5.102 4.640 0.002 0.000 0.224 115 D C 0.410 176.796 176.300 0.143 0.000 1.123 115 D CA 0.661 54.766 54.000 0.176 0.000 0.833 115 D CB -0.798 40.083 40.800 0.134 0.000 0.946 115 D HN 0.416 nan 8.370 nan 0.000 0.505 116 A N 0.403 123.328 122.820 0.175 0.000 2.351 116 A HA 0.422 4.743 4.320 0.002 0.000 0.257 116 A C 1.366 179.005 177.584 0.091 0.000 1.087 116 A CA -0.198 51.920 52.037 0.135 0.000 0.798 116 A CB 0.879 19.981 19.000 0.170 0.000 1.033 116 A HN 0.285 nan 8.150 nan 0.000 0.488 117 V N -0.382 119.576 119.914 0.073 0.000 3.471 117 V HA 0.411 4.532 4.120 0.002 0.000 0.258 117 V C 0.334 176.455 176.094 0.045 0.000 1.192 117 V CA 0.444 62.778 62.300 0.056 0.000 1.116 117 V CB -1.178 30.679 31.823 0.057 0.000 0.792 117 V HN 0.524 nan 8.190 nan 0.000 0.459 118 L N 1.217 122.467 121.223 0.045 0.000 2.393 118 L HA 0.585 4.926 4.340 0.002 0.000 0.260 118 L C -2.719 174.185 176.870 0.056 0.000 1.002 118 L CA -2.094 52.768 54.840 0.036 0.000 0.818 118 L CB 2.961 45.027 42.059 0.011 0.000 1.369 118 L HN -0.103 nan 8.230 nan 0.000 0.412 119 P HA 0.154 nan 4.420 nan 0.000 0.268 119 P C -1.321 176.071 177.300 0.153 0.000 1.205 119 P CA -0.284 62.903 63.100 0.146 0.000 0.771 119 P CB 0.745 32.538 31.700 0.155 0.000 0.858 120 R N 2.755 123.373 120.500 0.197 0.000 2.621 120 R HA 0.602 4.943 4.340 0.002 0.000 0.292 120 R C -0.413 175.893 176.300 0.010 0.000 0.969 120 R CA -0.957 55.187 56.100 0.073 0.000 0.887 120 R CB 2.131 32.464 30.300 0.056 0.000 1.180 120 R HN 0.584 nan 8.270 nan 0.000 0.450 121 I N 1.278 121.738 120.570 -0.183 0.000 2.569 121 I HA 0.353 4.524 4.170 0.002 0.000 0.296 121 I C -0.740 175.132 176.117 -0.408 0.000 1.028 121 I CA -0.815 60.184 61.300 -0.502 0.000 1.082 121 I CB 1.826 39.393 38.000 -0.722 0.000 1.264 121 I HN 0.625 nan 8.210 nan 0.000 0.429 122 C N 6.095 125.030 119.300 -0.608 0.000 2.322 122 C HA 0.706 5.167 4.460 0.002 0.000 0.324 122 C C -0.011 174.673 174.990 -0.511 0.000 1.284 122 C CA -0.093 58.594 59.018 -0.551 0.000 1.606 122 C CB 0.371 27.626 27.740 -0.807 0.000 2.251 122 C HN 0.804 nan 8.230 nan 0.000 0.502 123 S N 5.995 121.564 115.700 -0.219 0.000 2.537 123 S HA 0.863 5.334 4.470 0.002 0.000 0.301 123 S C -0.950 173.647 174.600 -0.004 0.000 1.092 123 S CA -0.470 57.624 58.200 -0.177 0.000 1.048 123 S CB 0.942 64.044 63.200 -0.163 0.000 1.053 123 S HN 0.909 nan 8.310 nan 0.000 0.501 124 W N 0.295 121.480 121.300 -0.191 0.000 3.118 124 W HA 0.768 5.429 4.660 0.002 0.000 0.328 124 W C -0.900 175.458 176.519 -0.268 0.000 1.239 124 W CA -1.260 55.886 57.345 -0.330 0.000 1.176 124 W CB 1.156 30.088 29.460 -0.879 0.000 1.433 124 W HN 0.863 nan 8.180 nan 0.000 0.562 125 G N 0.546 109.393 108.800 0.078 0.000 2.638 125 G HA2 0.428 4.389 3.960 0.002 0.000 0.302 125 G HA3 0.428 4.389 3.960 0.002 0.000 0.302 125 G C -2.248 172.622 174.900 -0.050 0.000 1.365 125 G CA -0.990 43.932 45.100 -0.296 0.000 0.987 125 G HN 0.856 nan 8.290 nan 0.000 0.495 126 H N 1.635 120.537 119.070 -0.280 0.000 2.690 126 H HA 0.565 5.122 4.556 0.002 0.000 0.289 126 H C -0.954 174.039 175.328 -0.558 0.000 1.089 126 H CA -0.683 55.224 56.048 -0.235 0.000 1.299 126 H CB 0.436 30.174 29.762 -0.041 0.000 1.405 126 H HN 0.214 nan 8.280 nan 0.000 0.463 127 F N 3.479 123.233 119.950 -0.327 0.000 2.470 127 F HA 0.357 4.884 4.527 0.002 0.000 0.329 127 F C 0.082 175.689 175.800 -0.323 0.000 1.072 127 F CA -0.806 56.882 58.000 -0.521 0.000 0.989 127 F CB 1.770 40.176 39.000 -0.989 0.000 1.193 127 F HN 0.409 nan 8.300 nan 0.000 0.481 128 K N 2.027 122.498 120.400 0.118 0.000 2.463 128 K HA 0.489 4.810 4.320 0.002 0.000 0.255 128 K C -1.531 175.284 176.600 0.359 0.000 0.942 128 K CA -0.547 55.849 56.287 0.182 0.000 0.814 128 K CB 1.146 33.687 32.500 0.068 0.000 1.122 128 K HN 0.739 nan 8.250 nan 0.000 0.425 129 C N 4.263 123.837 119.300 0.458 0.000 2.632 129 C HA 0.116 4.577 4.460 0.002 0.000 0.415 129 C C 1.613 176.704 174.990 0.169 0.000 1.332 129 C CA -0.343 58.899 59.018 0.373 0.000 1.874 129 C CB 0.043 28.055 27.740 0.453 0.000 2.596 129 C HN 0.912 nan 8.230 nan 0.000 0.590 130 K N 1.420 121.844 120.400 0.040 0.000 2.155 130 K HA -0.114 4.206 4.320 0.002 0.000 0.203 130 K C 1.696 178.310 176.600 0.023 0.000 1.052 130 K CA 1.574 57.875 56.287 0.024 0.000 0.948 130 K CB 0.025 32.514 32.500 -0.018 0.000 0.728 130 K HN 0.817 nan 8.250 nan 0.000 0.448 131 D N 0.020 120.425 120.400 0.008 0.000 2.103 131 D HA -0.136 4.505 4.640 0.002 0.000 0.199 131 D C 1.708 178.029 176.300 0.035 0.000 0.978 131 D CA 1.878 55.883 54.000 0.008 0.000 0.829 131 D CB -0.462 40.329 40.800 -0.015 0.000 0.981 131 D HN 0.217 nan 8.370 nan 0.000 0.464 132 T N -5.296 109.306 114.554 0.080 0.000 2.985 132 T HA 0.438 4.789 4.350 0.002 0.000 0.254 132 T C 1.738 176.535 174.700 0.161 0.000 1.021 132 T CA 0.588 62.745 62.100 0.094 0.000 0.957 132 T CB 0.433 69.359 68.868 0.097 0.000 1.047 132 T HN 0.411 nan 8.240 nan 0.000 0.511 133 G N 1.441 110.352 108.800 0.185 0.000 2.184 133 G HA2 -0.267 3.694 3.960 0.002 0.000 0.264 133 G HA3 -0.267 3.694 3.960 0.002 0.000 0.264 133 G C -0.089 174.970 174.900 0.266 0.000 0.975 133 G CA 0.016 45.231 45.100 0.192 0.000 0.642 133 G HN 0.701 nan 8.290 nan 0.000 0.536 134 F N 2.392 122.453 119.950 0.186 0.000 2.608 134 F HA 0.455 4.983 4.527 0.002 0.000 0.380 134 F C 0.613 176.598 175.800 0.308 0.000 1.083 134 F CA 0.062 58.189 58.000 0.211 0.000 1.266 134 F CB 0.461 39.591 39.000 0.216 0.000 1.076 134 F HN 0.304 nan 8.300 nan 0.000 0.574 135 E N 6.569 126.505 120.200 -0.440 0.000 2.212 135 E HA 0.535 4.886 4.350 0.002 0.000 0.268 135 E C -1.282 174.976 176.600 -0.570 0.000 0.902 135 E CA -0.697 55.522 56.400 -0.301 0.000 0.779 135 E CB 2.015 31.705 29.700 -0.017 0.000 1.172 135 E HN 0.510 nan 8.360 nan 0.000 0.409 136 F N -0.534 119.224 119.950 -0.320 0.000 2.713 136 F HA 0.547 5.075 4.527 0.002 0.000 0.311 136 F C -1.950 173.908 175.800 0.096 0.000 1.141 136 F CA -1.319 56.574 58.000 -0.178 0.000 0.939 136 F CB 0.846 39.844 39.000 -0.004 0.000 1.325 136 F HN 0.208 nan 8.300 nan 0.000 0.453 137 L N 2.096 123.509 121.223 0.318 0.000 2.322 137 L HA 0.549 4.890 4.340 0.002 0.000 0.279 137 L C -1.388 175.861 176.870 0.632 0.000 1.036 137 L CA -0.743 54.297 54.840 0.334 0.000 0.807 137 L CB 1.789 44.063 42.059 0.360 0.000 1.226 137 L HN 0.679 nan 8.230 nan 0.000 0.433 138 F N 2.854 123.033 119.950 0.383 0.000 2.499 138 F HA 0.565 5.093 4.527 0.001 0.000 0.333 138 F C -0.978 174.970 175.800 0.248 0.000 1.138 138 F CA -0.547 57.701 58.000 0.414 0.000 0.945 138 F CB 1.008 40.224 39.000 0.360 0.000 1.181 138 F HN 0.091 nan 8.300 nan 0.000 0.435 139 F N 3.811 123.871 119.950 0.183 0.000 2.492 139 F HA 0.491 5.019 4.527 0.001 0.000 0.327 139 F C -0.262 175.615 175.800 0.128 0.000 1.079 139 F CA -0.857 57.290 58.000 0.245 0.000 0.967 139 F CB 1.932 41.049 39.000 0.195 0.000 1.169 139 F HN 0.459 nan 8.300 nan 0.000 0.472 140 N N 2.260 121.150 118.700 0.316 0.000 2.324 140 N HA 0.713 5.454 4.740 0.002 0.000 0.285 140 N C -1.984 173.558 175.510 0.053 0.000 1.076 140 N CA -0.552 52.611 53.050 0.188 0.000 0.864 140 N CB 1.614 40.266 38.487 0.274 0.000 1.632 140 N HN 0.512 nan 8.380 nan 0.000 0.478 141 L N -0.384 120.809 121.223 -0.050 0.000 2.630 141 L HA 0.734 5.075 4.340 0.002 0.000 0.258 141 L C -0.932 175.851 176.870 -0.144 0.000 1.072 141 L CA -0.730 54.042 54.840 -0.113 0.000 0.885 141 L CB 1.545 43.536 42.059 -0.113 0.000 1.502 141 L HN 0.765 nan 8.230 nan 0.000 0.406 145 H N 2.706 121.765 119.070 -0.018 0.000 2.403 145 H HA 0.178 4.734 4.556 0.002 0.000 0.298 145 H C 1.429 176.759 175.328 0.003 0.000 1.059 145 H CA 1.519 57.559 56.048 -0.012 0.000 1.363 145 H CB 0.323 30.070 29.762 -0.025 0.000 1.410 145 H HN 0.352 nan 8.280 nan 0.000 0.528 146 I N -0.264 120.299 120.570 -0.010 0.000 2.628 146 I HA 0.135 4.306 4.170 0.002 0.000 0.255 146 I C 1.398 177.506 176.117 -0.014 0.000 1.119 146 I CA 0.871 62.144 61.300 -0.046 0.000 1.448 146 I CB -1.242 36.778 38.000 0.034 0.000 1.133 146 I HN 0.275 nan 8.210 nan 0.000 0.438 147 G N 2.158 110.980 108.800 0.037 0.000 2.508 147 G HA2 0.040 4.001 3.960 0.002 0.000 0.301 147 G HA3 0.040 4.001 3.960 0.002 0.000 0.301 147 G C 1.087 176.014 174.900 0.045 0.000 0.965 147 G CA -0.195 44.945 45.100 0.066 0.000 1.339 147 G HN 0.270 nan 8.290 nan 0.000 0.455 148 K N 2.601 123.016 120.400 0.025 0.000 2.026 148 K HA -0.122 4.198 4.320 0.002 0.000 0.208 148 K C 2.269 178.863 176.600 -0.010 0.000 1.048 148 K CA 1.399 57.695 56.287 0.016 0.000 0.929 148 K CB -0.048 32.466 32.500 0.023 0.000 0.713 148 K HN 0.431 nan 8.250 nan 0.000 0.439 149 K N 0.075 120.467 120.400 -0.013 0.000 2.057 149 K HA -0.136 4.185 4.320 0.002 0.000 0.207 149 K C 1.977 178.441 176.600 -0.226 0.000 1.049 149 K CA 1.191 57.420 56.287 -0.097 0.000 0.931 149 K CB -0.196 32.277 32.500 -0.046 0.000 0.714 149 K HN 0.256 nan 8.250 nan 0.000 0.440 150 A N 1.653 124.453 122.820 -0.034 0.000 1.892 150 A HA -0.217 4.104 4.320 0.002 0.000 0.218 150 A C 2.102 179.647 177.584 -0.065 0.000 1.188 150 A CA 1.709 53.779 52.037 0.054 0.000 0.631 150 A CB -0.547 18.631 19.000 0.297 0.000 0.822 150 A HN 0.351 nan 8.150 nan 0.000 0.447 151 R N -0.871 119.622 120.500 -0.011 0.000 2.073 151 R HA -0.089 4.252 4.340 0.002 0.000 0.234 151 R C 2.106 178.345 176.300 -0.101 0.000 1.134 151 R CA 1.530 57.639 56.100 0.015 0.000 0.952 151 R CB -0.666 29.675 30.300 0.070 0.000 0.850 151 R HN 0.408 nan 8.270 nan 0.000 0.433 152 V N 1.551 121.373 119.914 -0.155 0.000 2.295 152 V HA -0.215 3.906 4.120 0.002 0.000 0.246 152 V C 2.265 178.202 176.094 -0.262 0.000 1.049 152 V CA 1.744 63.918 62.300 -0.210 0.000 1.024 152 V CB -0.420 31.340 31.823 -0.104 0.000 0.648 152 V HN 0.298 nan 8.190 nan 0.000 0.447 153 E N 0.208 120.158 120.200 -0.417 0.000 2.110 153 E HA -0.168 4.183 4.350 0.002 0.000 0.193 153 E C 2.445 178.825 176.600 -0.368 0.000 0.988 153 E CA 1.561 57.614 56.400 -0.578 0.000 0.804 153 E CB -0.376 28.297 29.700 -1.712 0.000 0.745 153 E HN 0.550 nan 8.360 nan 0.000 0.458 154 S N 0.926 116.455 115.700 -0.286 0.000 2.382 154 S HA -0.116 4.355 4.470 0.002 0.000 0.228 154 S C 2.094 176.681 174.600 -0.021 0.000 1.027 154 S CA 0.953 59.174 58.200 0.035 0.000 0.991 154 S CB -0.137 63.164 63.200 0.168 0.000 0.823 154 S HN 0.403 nan 8.310 nan 0.000 0.469 155 A N 0.828 123.449 122.820 -0.330 0.000 1.908 155 A HA -0.058 4.263 4.320 0.002 0.000 0.218 155 A C 1.798 178.959 177.584 -0.704 0.000 1.181 155 A CA 1.422 52.913 52.037 -0.909 0.000 0.627 155 A CB -0.776 17.207 19.000 -1.695 0.000 0.818 155 A HN 0.480 nan 8.150 nan 0.000 0.445 156 F N -0.918 118.842 119.950 -0.318 0.000 2.234 156 F HA 0.005 4.533 4.527 0.002 0.000 0.296 156 F C 1.991 177.724 175.800 -0.112 0.000 1.089 156 F CA 0.949 58.818 58.000 -0.219 0.000 1.343 156 F CB -0.618 38.262 39.000 -0.201 0.000 1.040 156 F HN 0.255 nan 8.300 nan 0.000 0.498 157 L N -0.015 121.280 121.223 0.120 0.000 2.012 157 L HA -0.164 4.177 4.340 0.002 0.000 0.210 157 L C 2.197 179.096 176.870 0.048 0.000 1.073 157 L CA 1.592 56.504 54.840 0.119 0.000 0.748 157 L CB -0.951 41.264 42.059 0.260 0.000 0.891 157 L HN -0.018 nan 8.230 nan 0.000 0.431 158 V N -0.247 119.753 119.914 0.144 0.000 2.332 158 V HA -0.361 3.760 4.120 0.002 0.000 0.248 158 V C 2.627 178.687 176.094 -0.056 0.000 1.055 158 V CA 2.248 64.650 62.300 0.170 0.000 1.038 158 V CB -0.741 31.276 31.823 0.325 0.000 0.651 158 V HN 0.594 nan 8.190 nan 0.000 0.450 159 Q N -0.596 119.175 119.800 -0.050 0.000 2.119 159 Q HA -0.241 4.100 4.340 0.002 0.000 0.201 159 Q C 2.367 178.310 176.000 -0.095 0.000 0.972 159 Q CA 1.706 57.456 55.803 -0.087 0.000 0.847 159 Q CB -0.181 28.521 28.738 -0.059 0.000 0.903 159 Q HN 0.753 nan 8.270 nan 0.000 0.433 160 E N 0.779 120.939 120.200 -0.066 0.000 2.058 160 E HA -0.152 4.199 4.350 0.002 0.000 0.194 160 E C 0.303 176.815 176.600 -0.146 0.000 0.997 160 E CA 0.688 57.039 56.400 -0.081 0.000 0.801 160 E CB 0.301 29.969 29.700 -0.054 0.000 0.746 160 E HN 0.018 nan 8.360 nan 0.000 0.450 164 E N 2.115 122.259 120.200 -0.094 0.000 2.023 164 E HA -0.147 4.204 4.350 0.002 0.000 0.196 164 E C 1.874 178.413 176.600 -0.101 0.000 1.003 164 E CA 1.481 57.827 56.400 -0.090 0.000 0.809 164 E CB -0.010 29.627 29.700 -0.105 0.000 0.755 164 E HN 0.199 nan 8.360 nan 0.000 0.449 165 L N 0.010 121.144 121.223 -0.148 0.000 2.072 165 L HA -0.020 4.321 4.340 0.002 0.000 0.205 165 L C 2.689 179.477 176.870 -0.136 0.000 1.079 165 L CA 1.054 55.775 54.840 -0.199 0.000 0.752 165 L CB -0.532 41.282 42.059 -0.409 0.000 0.906 165 L HN 0.287 nan 8.230 nan 0.000 0.436 166 G N -0.424 108.322 108.800 -0.089 0.000 2.559 166 G HA2 -0.135 3.826 3.960 0.002 0.000 0.216 166 G HA3 -0.135 3.826 3.960 0.002 0.000 0.216 166 G C 1.103 175.966 174.900 -0.061 0.000 1.126 166 G CA -0.172 44.888 45.100 -0.068 0.000 0.778 166 G HN 0.167 nan 8.290 nan 0.000 0.543 172 P HA 0.367 nan 4.420 nan 0.000 0.268 172 P C -0.777 176.752 177.300 0.382 0.000 1.208 172 P CA -0.109 63.075 63.100 0.141 0.000 0.777 172 P CB 0.891 32.532 31.700 -0.099 0.000 0.875 173 A N 2.271 125.374 122.820 0.471 0.000 2.413 173 A HA 0.777 5.098 4.320 0.002 0.000 0.307 173 A C -0.877 176.953 177.584 0.410 0.000 1.087 173 A CA -0.665 51.645 52.037 0.455 0.000 0.750 173 A CB 0.919 20.088 19.000 0.281 0.000 1.296 173 A HN 0.455 nan 8.150 nan 0.000 0.423 174 I N 1.314 122.046 120.570 0.270 0.000 2.498 174 I HA 0.460 4.631 4.170 0.002 0.000 0.290 174 I C -1.205 174.843 176.117 -0.115 0.000 1.032 174 I CA -0.705 60.570 61.300 -0.042 0.000 1.073 174 I CB 2.070 39.909 38.000 -0.269 0.000 1.251 174 I HN 0.555 nan 8.210 nan 0.000 0.426 175 L N 6.790 127.967 121.223 -0.076 0.000 2.372 175 L HA 0.648 4.989 4.340 0.002 0.000 0.274 175 L C -0.092 176.803 176.870 0.040 0.000 0.988 175 L CA 0.184 55.034 54.840 0.017 0.000 0.833 175 L CB 1.706 43.828 42.059 0.105 0.000 1.236 175 L HN 0.736 nan 8.230 nan 0.000 0.410 176 T N 1.372 115.918 114.554 -0.012 0.000 2.948 176 T HA 1.031 5.382 4.350 0.002 0.000 0.285 176 T C 0.045 174.835 174.700 0.150 0.000 1.019 176 T CA -0.308 61.858 62.100 0.110 0.000 1.013 176 T CB 1.826 70.757 68.868 0.104 0.000 1.117 176 T HN 1.273 nan 8.240 nan 0.000 0.533 177 G N 0.059 108.943 108.800 0.140 0.000 2.321 177 G HA2 0.369 4.329 3.960 0.002 0.000 0.298 177 G HA3 0.369 4.329 3.960 0.002 0.000 0.298 177 G C -2.121 172.664 174.900 -0.193 0.000 1.385 177 G CA -0.792 44.179 45.100 -0.214 0.000 0.856 177 G HN 0.855 nan 8.290 nan 0.000 0.584 178 D N -0.269 119.920 120.400 -0.351 0.000 2.359 178 D HA 0.524 5.165 4.640 0.002 0.000 0.230 178 D C 0.228 176.430 176.300 -0.163 0.000 1.118 178 D CA -0.732 53.130 54.000 -0.231 0.000 0.844 178 D CB 0.651 41.112 40.800 -0.566 0.000 1.059 178 D HN 0.123 nan 8.370 nan 0.000 0.493 179 F N 2.797 122.815 119.950 0.112 0.000 2.727 179 F HA 0.159 4.687 4.527 0.002 0.000 0.302 179 F C 1.950 177.850 175.800 0.167 0.000 1.097 179 F CA -0.441 57.688 58.000 0.215 0.000 1.330 179 F CB -0.096 39.127 39.000 0.371 0.000 1.084 179 F HN 0.392 nan 8.300 nan 0.000 0.578 180 N N -0.206 118.638 118.700 0.241 0.000 2.631 180 N HA -0.215 4.526 4.740 0.002 0.000 0.218 180 N C 0.091 175.635 175.510 0.056 0.000 0.972 180 N CA 1.682 54.826 53.050 0.157 0.000 1.918 180 N CB -0.831 37.773 38.487 0.195 0.000 0.895 180 N HN 0.209 nan 8.380 nan 0.000 0.540 181 V N -0.734 119.200 119.914 0.034 0.000 2.994 181 V HA 0.748 4.869 4.120 0.002 0.000 0.318 181 V C 0.379 176.458 176.094 -0.025 0.000 1.085 181 V CA -0.295 61.891 62.300 -0.189 0.000 0.998 181 V CB 1.996 33.481 31.823 -0.563 0.000 1.063 181 V HN 0.279 nan 8.190 nan 0.000 0.447 182 D N 1.280 121.648 120.400 -0.053 0.000 2.506 182 D HA 0.172 4.813 4.640 0.002 0.000 0.272 182 D C 1.087 177.457 176.300 0.118 0.000 1.214 182 D CA -0.146 53.910 54.000 0.093 0.000 1.067 182 D CB 0.459 41.283 40.800 0.039 0.000 1.117 182 D HN 0.644 nan 8.370 nan 0.000 0.578 183 Q N -0.638 119.085 119.800 -0.129 0.000 2.500 183 Q HA -0.116 4.225 4.340 0.002 0.000 0.213 183 Q C 1.095 176.836 176.000 -0.433 0.000 0.974 183 Q CA 1.599 56.979 55.803 -0.705 0.000 0.918 183 Q CB -1.089 27.088 28.738 -0.936 0.000 0.980 183 Q HN 0.644 nan 8.270 nan 0.000 0.505 184 T N -3.045 111.453 114.554 -0.094 0.000 3.107 184 T HA 0.089 4.440 4.350 0.002 0.000 0.249 184 T C 0.011 174.654 174.700 -0.095 0.000 1.096 184 T CA -0.141 61.902 62.100 -0.095 0.000 1.012 184 T CB -0.149 68.647 68.868 -0.120 0.000 0.977 184 T HN 0.264 nan 8.240 nan 0.000 0.527 185 H N 0.531 119.601 119.070 0.000 0.000 2.496 185 H HA 0.501 5.057 4.556 0.002 0.000 0.342 185 H C 1.310 176.686 175.328 0.079 0.000 1.170 185 H CA -0.626 55.449 56.048 0.044 0.000 1.274 185 H CB 1.351 31.150 29.762 0.062 0.000 1.538 185 H HN -0.001 nan 8.280 nan 0.000 0.542 186 Q N 0.921 120.813 119.800 0.154 0.000 2.170 186 Q HA -0.160 4.181 4.340 0.002 0.000 0.203 186 Q C 1.732 177.758 176.000 0.042 0.000 0.976 186 Q CA 2.059 57.909 55.803 0.078 0.000 0.858 186 Q CB -0.138 28.624 28.738 0.040 0.000 0.907 186 Q HN 0.727 nan 8.270 nan 0.000 0.433 187 S N -1.156 114.589 115.700 0.074 0.000 2.423 187 S HA -0.175 4.296 4.470 0.002 0.000 0.231 187 S C 1.863 176.478 174.600 0.025 0.000 1.014 187 S CA 0.825 59.012 58.200 -0.022 0.000 0.965 187 S CB -0.770 62.474 63.200 0.074 0.000 0.785 187 S HN 0.596 nan 8.310 nan 0.000 0.495 188 Y N 2.965 123.295 120.300 0.051 0.000 2.163 188 Y HA -0.104 4.447 4.550 0.002 0.000 0.288 188 Y C 1.737 177.603 175.900 -0.057 0.000 1.136 188 Y CA 2.000 60.126 58.100 0.042 0.000 1.147 188 Y CB -0.570 37.911 38.460 0.034 0.000 0.987 188 Y HN 0.143 nan 8.280 nan 0.000 0.509 189 D N 0.465 120.920 120.400 0.092 0.000 2.158 189 D HA -0.221 4.420 4.640 0.002 0.000 0.197 189 D C 2.237 178.407 176.300 -0.217 0.000 0.995 189 D CA 1.502 55.483 54.000 -0.031 0.000 0.846 189 D CB -0.654 40.169 40.800 0.039 0.000 0.941 189 D HN 0.513 nan 8.370 nan 0.000 0.456 190 A N -0.181 122.429 122.820 -0.349 0.000 2.019 190 A HA -0.144 4.176 4.320 0.002 0.000 0.219 190 A C 1.885 178.979 177.584 -0.818 0.000 1.164 190 A CA 0.885 52.524 52.037 -0.663 0.000 0.644 190 A CB -0.718 17.639 19.000 -1.071 0.000 0.805 190 A HN 0.137 nan 8.150 nan 0.000 0.449 191 F N -0.692 118.866 119.950 -0.653 0.000 2.234 191 F HA -0.031 4.497 4.527 0.001 0.000 0.296 191 F C 2.285 177.722 175.800 -0.605 0.000 1.089 191 F CA 1.618 59.152 58.000 -0.776 0.000 1.343 191 F CB -0.042 38.149 39.000 -1.348 0.000 1.040 191 F HN 0.169 nan 8.300 nan 0.000 0.498 192 V N -3.561 116.132 119.914 -0.369 0.000 3.635 192 V HA 0.095 4.216 4.120 0.002 0.000 0.266 192 V C 1.887 177.905 176.094 -0.126 0.000 1.316 192 V CA 0.749 62.903 62.300 -0.243 0.000 1.060 192 V CB -0.432 31.225 31.823 -0.276 0.000 0.820 192 V HN 0.254 nan 8.190 nan 0.000 0.447 193 S N 0.501 116.132 115.700 -0.116 0.000 2.469 193 S HA -0.036 4.435 4.470 0.002 0.000 0.238 193 S C 1.550 176.134 174.600 -0.027 0.000 0.998 193 S CA 0.995 59.167 58.200 -0.047 0.000 0.957 193 S CB -0.393 62.789 63.200 -0.029 0.000 0.764 193 S HN 0.582 nan 8.310 nan 0.000 0.514 194 K N 0.224 120.603 120.400 -0.035 0.000 2.413 194 K HA 0.346 4.667 4.320 0.002 0.000 0.204 194 K C 1.253 177.845 176.600 -0.013 0.000 1.041 194 K CA 0.474 56.752 56.287 -0.015 0.000 1.082 194 K CB 0.250 32.748 32.500 -0.003 0.000 0.871 194 K HN 0.490 nan 8.250 nan 0.000 0.535 195 G N 1.104 109.893 108.800 -0.019 0.000 2.184 195 G HA2 -0.304 3.657 3.960 0.002 0.000 0.264 195 G HA3 -0.304 3.657 3.960 0.002 0.000 0.264 195 G C 1.043 175.945 174.900 0.004 0.000 0.975 195 G CA 0.601 45.699 45.100 -0.003 0.000 0.642 195 G HN 0.124 nan 8.290 nan 0.000 0.536 196 V N -0.270 119.637 119.914 -0.012 0.000 2.343 196 V HA 0.152 4.273 4.120 0.002 0.000 0.247 196 V C 1.549 177.649 176.094 0.010 0.000 1.051 196 V CA 2.115 64.413 62.300 -0.005 0.000 1.036 196 V CB -0.245 31.563 31.823 -0.025 0.000 0.654 196 V HN 0.442 nan 8.190 nan 0.000 0.451 197 L N -1.682 119.533 121.223 -0.014 0.000 2.371 197 L HA 0.541 4.882 4.340 0.002 0.000 0.262 197 L C -1.257 175.639 176.870 0.044 0.000 1.006 197 L CA -0.534 54.317 54.840 0.018 0.000 0.818 197 L CB 2.399 44.419 42.059 -0.065 0.000 1.354 197 L HN 0.035 nan 8.230 nan 0.000 0.415 198 C N -0.035 119.344 119.300 0.131 0.000 2.456 198 C HA 0.358 4.819 4.460 0.002 0.000 0.325 198 C C -0.233 174.883 174.990 0.210 0.000 1.217 198 C CA -0.818 58.285 59.018 0.141 0.000 1.687 198 C CB 1.363 29.176 27.740 0.122 0.000 2.270 198 C HN 0.645 nan 8.230 nan 0.000 0.499 199 D N 1.471 121.979 120.400 0.181 0.000 2.358 199 D HA 0.104 4.745 4.640 0.002 0.000 0.258 199 D C 1.146 177.471 176.300 0.041 0.000 1.223 199 D CA 0.420 54.453 54.000 0.056 0.000 0.886 199 D CB 1.037 41.915 40.800 0.130 0.000 1.120 199 D HN 0.548 nan 8.370 nan 0.000 0.482 200 S N 3.052 118.757 115.700 0.008 0.000 2.402 200 S HA -0.256 4.215 4.470 0.002 0.000 0.233 200 S C 1.556 176.163 174.600 0.012 0.000 1.030 200 S CA 0.847 59.095 58.200 0.079 0.000 1.003 200 S CB -0.496 62.802 63.200 0.163 0.000 0.813 200 S HN 0.729 nan 8.310 nan 0.000 0.477 201 Y N 2.194 122.327 120.300 -0.279 0.000 2.207 201 Y HA -0.164 4.387 4.550 0.002 0.000 0.287 201 Y C 2.233 177.938 175.900 -0.325 0.000 1.156 201 Y CA 1.612 59.307 58.100 -0.676 0.000 1.182 201 Y CB -0.044 38.038 38.460 -0.630 0.000 0.979 201 Y HN 0.173 nan 8.280 nan 0.000 0.521 202 E N 0.094 120.284 120.200 -0.017 0.000 2.140 202 E HA -0.118 4.233 4.350 0.002 0.000 0.191 202 E C 1.851 178.424 176.600 -0.046 0.000 0.973 202 E CA 0.902 57.291 56.400 -0.018 0.000 0.829 202 E CB -0.174 29.591 29.700 0.108 0.000 0.781 202 E HN 0.429 nan 8.360 nan 0.000 0.466 203 K N 1.337 121.736 120.400 -0.000 0.000 2.400 203 K HA -0.011 4.310 4.320 0.002 0.000 0.194 203 K C 0.738 177.366 176.600 0.046 0.000 1.033 203 K CA 0.105 56.413 56.287 0.035 0.000 1.021 203 K CB 0.051 32.598 32.500 0.078 0.000 0.808 203 K HN 0.155 nan 8.250 nan 0.000 0.505 204 C N 1.219 120.527 119.300 0.013 0.000 2.657 204 C HA 0.185 4.646 4.460 0.002 0.000 0.420 204 C C 1.182 176.210 174.990 0.064 0.000 1.323 204 C CA -1.011 58.044 59.018 0.062 0.000 1.894 204 C CB 0.687 28.468 27.740 0.068 0.000 2.681 204 C HN 0.382 nan 8.230 nan 0.000 0.613 205 D N 0.099 120.579 120.400 0.132 0.000 2.117 205 D HA -0.026 4.615 4.640 0.002 0.000 0.198 205 D C 0.016 176.404 176.300 0.147 0.000 0.982 205 D CA 1.796 55.882 54.000 0.143 0.000 0.828 205 D CB -0.083 40.830 40.800 0.189 0.000 0.967 205 D HN 0.834 nan 8.370 nan 0.000 0.464 206 Y N -0.009 120.309 120.300 0.031 0.000 2.391 206 Y HA 0.359 4.910 4.550 0.002 0.000 0.341 206 Y C -0.617 175.316 175.900 0.055 0.000 0.965 206 Y CA -1.145 56.973 58.100 0.029 0.000 1.067 206 Y CB 1.382 39.858 38.460 0.027 0.000 1.199 206 Y HN -0.367 nan 8.280 nan 0.000 0.450 207 R N 5.589 125.837 120.500 -0.421 0.000 2.393 207 R HA 0.312 4.653 4.340 0.002 0.000 0.315 207 R C -2.312 173.928 176.300 -0.100 0.000 0.952 207 R CA -0.687 55.311 56.100 -0.170 0.000 0.842 207 R CB 0.917 31.010 30.300 -0.345 0.000 1.163 207 R HN 0.736 nan 8.270 nan 0.000 0.450 208 Y N 3.571 123.928 120.300 0.095 0.000 2.575 208 Y HA 0.548 5.099 4.550 0.002 0.000 0.326 208 Y C -1.398 174.597 175.900 0.158 0.000 0.979 208 Y CA -1.180 56.994 58.100 0.123 0.000 1.286 208 Y CB 1.444 40.035 38.460 0.218 0.000 1.093 208 Y HN 0.684 nan 8.280 nan 0.000 0.501 209 A N 7.415 130.222 122.820 -0.021 0.000 2.943 209 A HA 0.388 4.708 4.320 0.002 0.000 0.327 209 A C -0.408 177.145 177.584 -0.053 0.000 1.141 209 A CA -0.437 51.611 52.037 0.019 0.000 0.773 209 A CB -0.333 18.842 19.000 0.292 0.000 1.143 209 A HN 0.832 nan 8.150 nan 0.000 0.463 210 L N 0.241 121.318 121.223 -0.244 0.000 2.599 210 L HA 0.192 4.533 4.340 0.002 0.000 0.230 210 L C 0.634 177.538 176.870 0.057 0.000 1.141 210 L CA 0.325 55.099 54.840 -0.110 0.000 0.877 210 L CB -0.264 41.655 42.059 -0.232 0.000 1.009 210 L HN 0.669 nan 8.230 nan 0.000 0.447 211 N N -1.342 117.351 118.700 -0.011 0.000 3.185 211 N HA 0.258 4.999 4.740 0.002 0.000 0.238 211 N C -0.480 174.978 175.510 -0.087 0.000 1.451 211 N CA 0.082 53.112 53.050 -0.034 0.000 0.888 211 N CB 1.523 39.975 38.487 -0.058 0.000 1.413 211 N HN -0.056 nan 8.380 nan 0.000 0.511 212 G N -0.901 107.788 108.800 -0.186 0.000 2.489 212 G HA2 0.247 4.208 3.960 0.002 0.000 0.271 212 G HA3 0.247 4.208 3.960 0.002 0.000 0.271 212 G C 0.921 175.874 174.900 0.088 0.000 1.427 212 G CA 0.755 45.799 45.100 -0.093 0.000 1.057 212 G HN 0.602 nan 8.290 nan 0.000 0.532 213 T N -3.574 111.029 114.554 0.082 0.000 3.014 213 T HA 0.245 4.596 4.350 0.002 0.000 0.250 213 T C 0.252 175.004 174.700 0.086 0.000 1.060 213 T CA -0.068 62.131 62.100 0.164 0.000 1.040 213 T CB -0.027 68.913 68.868 0.119 0.000 0.971 213 T HN 0.170 nan 8.240 nan 0.000 0.497 214 F N 3.958 123.779 119.950 -0.215 0.000 2.421 214 F HA 0.579 5.107 4.527 0.001 0.000 0.337 214 F C 0.547 176.100 175.800 -0.413 0.000 1.105 214 F CA -1.751 55.953 58.000 -0.493 0.000 1.049 214 F CB 1.662 40.389 39.000 -0.456 0.000 1.139 214 F HN 0.136 nan 8.300 nan 0.000 0.479 215 N N 1.898 119.848 118.700 -1.250 0.000 2.193 215 N HA 0.079 4.820 4.740 0.002 0.000 0.210 215 N C 0.041 174.943 175.510 -1.014 0.000 1.215 215 N CA 0.246 52.714 53.050 -0.970 0.000 0.901 215 N CB -0.166 37.752 38.487 -0.948 0.000 1.060 215 N HN 0.566 nan 8.380 nan 0.000 0.508 216 N N -0.396 117.322 118.700 -1.636 0.000 2.714 216 N HA -0.257 4.483 4.740 0.002 0.000 0.250 216 N C -0.957 174.353 175.510 -0.333 0.000 1.117 216 N CA 0.833 53.336 53.050 -0.911 0.000 0.719 216 N CB -1.595 36.580 38.487 -0.521 0.000 1.081 216 N HN 0.379 nan 8.380 nan 0.000 0.557 217 F N -2.793 116.946 119.950 -0.352 0.000 2.914 217 F HA -0.263 4.265 4.527 0.002 0.000 0.304 217 F C 0.546 176.253 175.800 -0.156 0.000 0.712 217 F CA 1.088 58.975 58.000 -0.189 0.000 1.211 217 F CB -1.679 37.268 39.000 -0.089 0.000 1.515 217 F HN 0.358 nan 8.300 nan 0.000 0.350 218 D N 1.017 121.383 120.400 -0.056 0.000 2.359 218 D HA 0.348 4.989 4.640 0.002 0.000 0.230 218 D C -1.673 174.619 176.300 -0.014 0.000 1.118 218 D CA -2.201 51.782 54.000 -0.029 0.000 0.844 218 D CB 1.371 42.139 40.800 -0.053 0.000 1.059 218 D HN -0.121 nan 8.370 nan 0.000 0.493 219 P HA 0.049 nan 4.420 nan 0.000 0.234 219 P C -0.020 177.330 177.300 0.082 0.000 1.167 219 P CA 0.699 63.839 63.100 0.068 0.000 0.763 219 P CB 0.259 31.981 31.700 0.037 0.000 0.835 220 N N -1.569 117.167 118.700 0.059 0.000 2.205 220 N HA 0.017 4.758 4.740 0.002 0.000 0.201 220 N C 0.172 175.737 175.510 0.091 0.000 1.128 220 N CA -0.135 52.955 53.050 0.066 0.000 0.867 220 N CB 0.132 38.645 38.487 0.042 0.000 0.996 220 N HN 0.048 nan 8.380 nan 0.000 0.503 221 S N 0.130 115.879 115.700 0.083 0.000 2.585 221 S HA 0.302 4.772 4.470 0.002 0.000 0.273 221 S C -0.481 174.236 174.600 0.195 0.000 1.339 221 S CA -0.490 57.762 58.200 0.086 0.000 1.028 221 S CB 0.758 63.945 63.200 -0.023 0.000 0.906 221 S HN 0.177 nan 8.310 nan 0.000 0.528 222 F N 0.614 120.582 119.950 0.030 0.000 2.591 222 F HA 0.644 5.172 4.527 0.001 0.000 0.309 222 F C -0.400 175.424 175.800 0.039 0.000 1.098 222 F CA -0.085 57.939 58.000 0.040 0.000 0.937 222 F CB 2.109 41.124 39.000 0.025 0.000 1.250 222 F HN 0.928 nan 8.300 nan 0.000 0.447 223 T N 3.329 117.318 114.554 -0.942 0.000 2.853 223 T HA 0.302 4.653 4.350 0.002 0.000 0.311 223 T C -0.269 173.925 174.700 -0.843 0.000 1.307 223 T CA -0.450 61.265 62.100 -0.642 0.000 1.019 223 T CB 1.740 70.472 68.868 -0.227 0.000 1.264 223 T HN 0.768 nan 8.240 nan 0.000 0.497 224 E N 1.139 121.094 120.200 -0.409 0.000 2.474 224 E HA 0.161 4.512 4.350 0.002 0.000 0.194 224 E C 0.181 176.666 176.600 -0.192 0.000 1.041 224 E CA -0.106 56.147 56.400 -0.245 0.000 0.874 224 E CB 0.446 30.107 29.700 -0.064 0.000 0.914 224 E HN 0.393 nan 8.360 nan 0.000 0.498 225 S N 1.543 117.147 115.700 -0.160 0.000 2.549 225 S HA 0.184 4.655 4.470 0.002 0.000 0.283 225 S C 0.152 174.677 174.600 -0.124 0.000 1.320 225 S CA -0.002 58.132 58.200 -0.109 0.000 1.058 225 S CB 0.549 63.720 63.200 -0.048 0.000 0.882 225 S HN 0.146 nan 8.310 nan 0.000 0.498 226 R N 2.544 122.965 120.500 -0.131 0.000 2.360 226 R HA 0.375 4.716 4.340 0.002 0.000 0.318 226 R C 0.707 176.893 176.300 -0.189 0.000 0.950 226 R CA -0.316 55.697 56.100 -0.146 0.000 0.837 226 R CB 0.639 30.829 30.300 -0.184 0.000 1.165 226 R HN 0.735 nan 8.270 nan 0.000 0.458 227 I N -2.739 117.729 120.570 -0.170 0.000 4.057 227 I HA 0.281 4.452 4.170 0.002 0.000 0.334 227 I C -0.460 175.559 176.117 -0.164 0.000 1.308 227 I CA -0.015 61.213 61.300 -0.120 0.000 1.125 227 I CB 0.606 38.604 38.000 -0.003 0.000 1.034 227 I HN 0.204 nan 8.210 nan 0.000 0.401 228 D N 2.564 122.822 120.400 -0.237 0.000 2.256 228 D HA 0.424 5.065 4.640 0.002 0.000 0.240 228 D C -0.624 175.494 176.300 -0.303 0.000 1.062 228 D CA -0.134 53.805 54.000 -0.101 0.000 0.832 228 D CB 1.338 42.170 40.800 0.052 0.000 1.135 228 D HN 0.253 nan 8.370 nan 0.000 0.484 229 H N 0.969 120.120 119.070 0.135 0.000 2.865 229 H HA 0.519 5.076 4.556 0.002 0.000 0.372 229 H C -0.252 174.951 175.328 -0.208 0.000 1.173 229 H CA -0.684 55.212 56.048 -0.253 0.000 1.147 229 H CB 2.416 31.571 29.762 -1.012 0.000 1.805 229 H HN 0.250 nan 8.280 nan 0.000 0.553 230 I N 2.619 123.067 120.570 -0.202 0.000 2.448 230 I HA 0.163 4.334 4.170 0.002 0.000 0.281 230 I C -0.947 174.990 176.117 -0.299 0.000 1.027 230 I CA -0.369 60.836 61.300 -0.157 0.000 1.111 230 I CB 0.626 38.595 38.000 -0.052 0.000 1.236 230 I HN 0.175 nan 8.210 nan 0.000 0.452 231 F N 6.099 125.994 119.950 -0.091 0.000 2.404 231 F HA 0.608 5.136 4.527 0.001 0.000 0.339 231 F C 0.360 176.108 175.800 -0.085 0.000 1.105 231 F CA -0.749 57.167 58.000 -0.141 0.000 1.087 231 F CB 1.812 40.636 39.000 -0.294 0.000 1.143 231 F HN 0.149 nan 8.300 nan 0.000 0.491 232 V N -0.984 119.029 119.914 0.164 0.000 2.962 232 V HA 0.640 4.761 4.120 0.002 0.000 0.313 232 V C -0.177 176.082 176.094 0.274 0.000 1.099 232 V CA -1.099 61.301 62.300 0.166 0.000 0.971 232 V CB 1.403 33.265 31.823 0.065 0.000 1.028 232 V HN 0.645 nan 8.190 nan 0.000 0.430 233 S N 3.798 119.742 115.700 0.408 0.000 2.563 233 S HA 0.196 4.667 4.470 0.002 0.000 0.284 233 S C -1.668 173.121 174.600 0.315 0.000 1.331 233 S CA 0.182 58.580 58.200 0.329 0.000 1.047 233 S CB 0.822 64.220 63.200 0.330 0.000 0.859 233 S HN 0.873 nan 8.310 nan 0.000 0.514 234 P HA -0.080 nan 4.420 nan 0.000 0.222 234 P C 1.357 178.742 177.300 0.141 0.000 1.147 234 P CA 0.854 64.042 63.100 0.147 0.000 0.790 234 P CB -0.133 31.619 31.700 0.086 0.000 0.780 235 S N -2.103 113.680 115.700 0.137 0.000 2.474 235 S HA -0.069 4.402 4.470 0.002 0.000 0.235 235 S C 0.621 175.242 174.600 0.035 0.000 0.997 235 S CA 0.255 58.491 58.200 0.060 0.000 0.949 235 S CB -1.232 62.049 63.200 0.135 0.000 0.766 235 S HN -0.075 nan 8.310 nan 0.000 0.517 236 F N 2.840 122.934 119.950 0.241 0.000 2.471 236 F HA 0.345 4.873 4.527 0.002 0.000 0.353 236 F C 0.992 176.900 175.800 0.179 0.000 1.113 236 F CA -0.647 57.496 58.000 0.239 0.000 1.262 236 F CB 0.330 39.467 39.000 0.229 0.000 1.146 236 F HN 0.199 nan 8.300 nan 0.000 0.578 237 H N 3.277 122.498 119.070 0.252 0.000 2.652 237 H HA 0.352 4.909 4.556 0.002 0.000 0.298 237 H C -1.054 174.368 175.328 0.157 0.000 1.076 237 H CA -0.931 55.201 56.048 0.139 0.000 1.360 237 H CB 0.508 30.310 29.762 0.066 0.000 1.421 237 H HN 0.296 nan 8.280 nan 0.000 0.464 238 V N 8.169 128.325 119.914 0.403 0.000 2.356 238 V HA 0.066 4.187 4.120 0.002 0.000 0.258 238 V C 1.382 177.539 176.094 0.104 0.000 1.065 238 V CA -0.538 61.874 62.300 0.187 0.000 0.935 238 V CB 0.599 32.520 31.823 0.163 0.000 1.061 238 V HN 0.715 nan 8.190 nan 0.000 0.484 239 K N 3.399 123.754 120.400 -0.075 0.000 2.031 239 K HA 0.070 4.391 4.320 0.002 0.000 0.205 239 K C 0.956 177.590 176.600 0.057 0.000 1.049 239 K CA 0.967 57.191 56.287 -0.104 0.000 0.939 239 K CB 0.236 32.633 32.500 -0.173 0.000 0.717 239 K HN 0.556 nan 8.250 nan 0.000 0.438 240 R N -0.905 119.648 120.500 0.089 0.000 2.594 240 R HA 0.169 4.510 4.340 0.002 0.000 0.265 240 R C -2.092 174.329 176.300 0.201 0.000 1.070 240 R CA -0.648 55.558 56.100 0.175 0.000 0.909 240 R CB 1.197 31.577 30.300 0.134 0.000 1.243 240 R HN -0.022 nan 8.270 nan 0.000 0.455 241 Y N 1.685 122.047 120.300 0.104 0.000 2.409 241 Y HA 0.755 5.306 4.550 0.002 0.000 0.343 241 Y C -0.904 175.077 175.900 0.134 0.000 0.973 241 Y CA -0.400 57.745 58.100 0.075 0.000 1.064 241 Y CB 2.390 40.867 38.460 0.029 0.000 1.207 241 Y HN 0.705 nan 8.280 nan 0.000 0.452 242 G N 3.791 112.394 108.800 -0.328 0.000 2.682 242 G HA2 0.545 4.506 3.960 0.002 0.000 0.300 242 G HA3 0.545 4.506 3.960 0.002 0.000 0.300 242 G C -2.225 172.398 174.900 -0.461 0.000 1.391 242 G CA -0.814 44.188 45.100 -0.163 0.000 0.990 242 G HN 0.592 nan 8.290 nan 0.000 0.501 243 V N 2.441 122.153 119.914 -0.335 0.000 2.370 243 V HA 0.380 4.501 4.120 0.002 0.000 0.279 243 V C 0.078 175.968 176.094 -0.340 0.000 1.029 243 V CA -0.554 61.557 62.300 -0.314 0.000 0.870 243 V CB 1.227 32.919 31.823 -0.219 0.000 0.984 243 V HN 0.566 nan 8.190 nan 0.000 0.451 244 L N 5.177 126.226 121.223 -0.291 0.000 2.255 244 L HA 0.341 4.682 4.340 0.002 0.000 0.289 244 L C 1.274 177.961 176.870 -0.305 0.000 1.046 244 L CA -0.224 54.451 54.840 -0.274 0.000 0.816 244 L CB 1.225 43.071 42.059 -0.355 0.000 1.197 244 L HN 0.819 nan 8.230 nan 0.000 0.427 245 T N -3.009 111.314 114.554 -0.385 0.000 3.188 245 T HA 0.077 4.428 4.350 0.002 0.000 0.250 245 T C 0.363 175.021 174.700 -0.070 0.000 1.077 245 T CA -0.685 61.098 62.100 -0.527 0.000 0.967 245 T CB -0.565 67.950 68.868 -0.589 0.000 1.006 245 T HN 0.413 nan 8.240 nan 0.000 0.552 246 D N 3.569 123.982 120.400 0.021 0.000 2.629 246 D HA 0.219 4.860 4.640 0.002 0.000 0.228 246 D C 0.578 176.975 176.300 0.162 0.000 1.127 246 D CA 0.869 54.928 54.000 0.099 0.000 0.855 246 D CB 0.495 41.375 40.800 0.134 0.000 1.180 246 D HN 0.572 nan 8.370 nan 0.000 0.484 247 T N -0.987 113.645 114.554 0.131 0.000 2.900 247 T HA 0.613 4.964 4.350 0.002 0.000 0.295 247 T C -0.482 174.302 174.700 0.140 0.000 1.044 247 T CA -1.081 61.104 62.100 0.142 0.000 0.995 247 T CB 0.970 69.880 68.868 0.070 0.000 1.072 247 T HN 0.402 nan 8.240 nan 0.000 0.473 248 Y N 0.371 120.690 120.300 0.033 0.000 2.593 248 Y HA 0.903 5.454 4.550 0.001 0.000 0.330 248 Y C -0.146 175.759 175.900 0.009 0.000 1.223 248 Y CA -1.521 56.578 58.100 -0.002 0.000 1.350 248 Y CB 1.110 39.559 38.460 -0.018 0.000 1.499 248 Y HN 0.483 nan 8.280 nan 0.000 0.554 249 R N 0.839 121.351 120.500 0.020 0.000 2.744 249 R HA 0.529 4.870 4.340 0.002 0.000 0.279 249 R C -1.351 175.002 176.300 0.089 0.000 0.977 249 R CA -0.797 55.275 56.100 -0.046 0.000 0.906 249 R CB 1.830 32.118 30.300 -0.021 0.000 1.197 249 R HN 0.996 nan 8.270 nan 0.000 0.463 250 S N -0.586 115.153 115.700 0.064 0.000 2.599 250 S HA 0.486 4.957 4.470 0.002 0.000 0.294 250 S C -0.110 174.568 174.600 0.131 0.000 1.094 250 S CA -0.844 57.433 58.200 0.129 0.000 0.931 250 S CB 1.769 64.995 63.200 0.043 0.000 1.093 250 S HN 0.200 nan 8.310 nan 0.000 0.488 251 V N 2.101 122.030 119.914 0.025 0.000 2.585 251 V HA 0.223 4.344 4.120 0.002 0.000 0.296 251 V C 0.960 176.957 176.094 -0.162 0.000 1.035 251 V CA -0.078 62.086 62.300 -0.226 0.000 1.084 251 V CB 0.165 31.863 31.823 -0.208 0.000 0.953 251 V HN 0.846 nan 8.190 nan 0.000 0.483 252 R N 4.225 124.599 120.500 -0.210 0.000 2.288 252 R HA 0.197 4.538 4.340 0.002 0.000 0.330 252 R C 0.652 176.887 176.300 -0.109 0.000 1.069 252 R CA -0.309 55.718 56.100 -0.122 0.000 0.941 252 R CB 0.265 30.505 30.300 -0.101 0.000 0.998 252 R HN 0.917 nan 8.270 nan 0.000 0.452 271 A N 0.877 123.499 122.820 -0.330 0.000 2.324 271 A HA 0.803 5.124 4.320 0.002 0.000 0.330 271 A C -1.568 175.781 177.584 -0.391 0.000 1.165 271 A CA -0.377 51.538 52.037 -0.203 0.000 0.813 271 A CB 0.372 19.312 19.000 -0.100 0.000 1.197 271 A HN 0.538 nan 8.150 nan 0.000 0.484 272 Y N -0.052 120.234 120.300 -0.023 0.000 2.602 272 Y HA 0.575 5.126 4.550 0.002 0.000 0.342 272 Y C 0.374 176.249 175.900 -0.041 0.000 1.029 272 Y CA -0.589 57.492 58.100 -0.031 0.000 1.080 272 Y CB 1.977 40.420 38.460 -0.029 0.000 1.284 272 Y HN 0.809 nan 8.280 nan 0.000 0.485 273 E N 0.459 120.726 120.200 0.112 0.000 2.367 273 E HA 0.822 5.173 4.350 0.002 0.000 0.273 273 E C -1.542 175.038 176.600 -0.034 0.000 0.903 273 E CA -1.502 54.912 56.400 0.023 0.000 0.764 273 E CB 2.126 31.816 29.700 -0.017 0.000 1.252 273 E HN 0.663 nan 8.360 nan 0.000 0.446 274 A N 2.346 125.134 122.820 -0.053 0.000 2.462 274 A HA 0.414 4.735 4.320 0.002 0.000 0.243 274 A C -0.267 177.204 177.584 -0.188 0.000 1.076 274 A CA -0.347 51.627 52.037 -0.105 0.000 0.773 274 A CB 0.259 19.233 19.000 -0.043 0.000 1.010 274 A HN 0.484 nan 8.150 nan 0.000 0.493 275 R N 0.863 121.140 120.500 -0.371 0.000 2.686 275 R HA 0.495 4.836 4.340 0.002 0.000 0.283 275 R C -0.596 175.560 176.300 -0.240 0.000 0.978 275 R CA -0.358 55.462 56.100 -0.467 0.000 0.897 275 R CB 1.779 31.399 30.300 -1.134 0.000 1.192 275 R HN 0.879 nan 8.270 nan 0.000 0.457 276 T N -0.963 113.636 114.554 0.075 0.000 2.845 276 T HA 0.312 4.663 4.350 0.002 0.000 0.288 276 T C -1.899 173.069 174.700 0.447 0.000 0.980 276 T CA -1.786 60.457 62.100 0.238 0.000 1.071 276 T CB 1.766 70.703 68.868 0.115 0.000 0.941 276 T HN 0.152 nan 8.240 nan 0.000 0.487 277 P HA 0.046 nan 4.420 nan 0.000 0.220 277 P C 0.389 177.913 177.300 0.374 0.000 1.148 277 P CA 0.691 64.048 63.100 0.428 0.000 0.803 277 P CB 0.291 32.191 31.700 0.333 0.000 0.782 278 S N -1.661 114.221 115.700 0.303 0.000 2.705 278 S HA 0.262 4.733 4.470 0.002 0.000 0.280 278 S C -0.515 173.854 174.600 -0.385 0.000 1.174 278 S CA -0.559 57.704 58.200 0.105 0.000 0.823 278 S CB 0.577 63.776 63.200 -0.002 0.000 1.162 278 S HN -0.067 nan 8.310 nan 0.000 0.487 279 D N 0.139 120.011 120.400 -0.880 0.000 2.340 279 D HA 0.143 4.784 4.640 0.002 0.000 0.220 279 D C 0.140 176.079 176.300 -0.600 0.000 1.039 279 D CA 0.589 53.949 54.000 -1.067 0.000 0.866 279 D CB -0.382 39.660 40.800 -1.264 0.000 0.913 279 D HN 0.427 nan 8.370 nan 0.000 0.523 280 H N -1.072 117.800 119.070 -0.330 0.000 2.710 280 H HA 0.529 5.086 4.556 0.002 0.000 0.361 280 H C -0.801 174.422 175.328 -0.174 0.000 1.175 280 H CA -0.831 55.106 56.048 -0.186 0.000 1.206 280 H CB 0.911 30.707 29.762 0.057 0.000 1.750 280 H HN -0.196 nan 8.280 nan 0.000 0.553 281 F N 1.524 121.561 119.950 0.146 0.000 2.397 281 F HA 0.367 4.895 4.527 0.002 0.000 0.331 281 F C -1.952 173.781 175.800 -0.111 0.000 1.090 281 F CA -2.746 55.260 58.000 0.009 0.000 1.065 281 F CB 0.537 39.495 39.000 -0.070 0.000 1.184 281 F HN 0.358 nan 8.300 nan 0.000 0.499 282 P HA 0.157 nan 4.420 nan 0.000 0.271 282 P C -0.903 176.247 177.300 -0.250 0.000 1.218 282 P CA -0.183 62.610 63.100 -0.512 0.000 0.780 282 P CB 0.775 31.987 31.700 -0.814 0.000 0.901 283 V N 3.623 123.401 119.914 -0.227 0.000 2.370 283 V HA 0.340 4.461 4.120 0.002 0.000 0.283 283 V C 0.385 176.266 176.094 -0.354 0.000 1.023 283 V CA -0.358 61.762 62.300 -0.300 0.000 0.857 283 V CB 0.962 32.670 31.823 -0.192 0.000 0.985 283 V HN 0.483 nan 8.190 nan 0.000 0.443 284 K N 4.363 124.533 120.400 -0.383 0.000 2.292 284 K HA 0.787 5.108 4.320 0.002 0.000 0.257 284 K C -1.780 174.691 176.600 -0.215 0.000 0.940 284 K CA -0.474 55.623 56.287 -0.317 0.000 0.811 284 K CB 2.057 34.458 32.500 -0.166 0.000 1.120 284 K HN 0.461 nan 8.250 nan 0.000 0.428 285 V N 3.684 123.517 119.914 -0.136 0.000 2.638 285 V HA 0.269 4.390 4.120 0.002 0.000 0.306 285 V C -1.093 174.988 176.094 -0.021 0.000 1.052 285 V CA -0.872 61.402 62.300 -0.043 0.000 0.885 285 V CB 1.854 33.670 31.823 -0.012 0.000 0.999 285 V HN 0.853 nan 8.190 nan 0.000 0.424 286 E N 4.915 125.119 120.200 0.007 0.000 2.134 286 E HA 0.644 4.994 4.350 0.002 0.000 0.278 286 E C -1.150 175.441 176.600 -0.015 0.000 0.959 286 E CA -0.330 56.071 56.400 0.002 0.000 0.783 286 E CB 1.770 31.473 29.700 0.005 0.000 1.095 286 E HN 0.485 nan 8.360 nan 0.000 0.399 287 L N 2.573 123.785 121.223 -0.017 0.000 2.330 287 L HA 0.668 5.009 4.340 0.002 0.000 0.271 287 L C -0.661 176.244 176.870 0.057 0.000 1.013 287 L CA -1.243 53.602 54.840 0.007 0.000 0.816 287 L CB 1.720 43.721 42.059 -0.098 0.000 1.287 287 L HN 0.261 nan 8.230 nan 0.000 0.435 288 V N 1.613 121.599 119.914 0.121 0.000 2.709 288 V HA 0.398 4.519 4.120 0.002 0.000 0.308 288 V C -1.199 175.052 176.094 0.260 0.000 1.062 288 V CA -0.548 61.828 62.300 0.125 0.000 0.901 288 V CB 2.231 34.059 31.823 0.008 0.000 1.003 288 V HN 0.466 nan 8.190 nan 0.000 0.425 289 F N 3.687 123.626 119.950 -0.020 0.000 2.427 289 F HA 0.680 5.208 4.527 0.002 0.000 0.348 289 F C -0.473 175.278 175.800 -0.082 0.000 1.125 289 F CA -0.174 57.730 58.000 -0.160 0.000 0.989 289 F CB 1.205 39.830 39.000 -0.625 0.000 1.165 289 F HN 0.498 nan 8.300 nan 0.000 0.442 290 D N 7.404 127.562 120.400 -0.402 0.000 2.593 290 D HA 0.661 5.302 4.640 0.002 0.000 0.251 290 D C -0.515 175.626 176.300 -0.265 0.000 1.140 290 D CA 0.251 54.186 54.000 -0.109 0.000 0.855 290 D CB 1.389 42.186 40.800 -0.005 0.000 1.267 290 D HN 0.758 nan 8.370 nan 0.000 0.532 291 L N 0.000 121.154 121.223 -0.114 0.000 2.949 291 L HA 0.000 4.341 4.340 0.002 0.000 0.249 291 L CA 0.000 54.632 54.840 -0.347 0.000 0.813 291 L CB 0.000 41.896 42.059 -0.272 0.000 0.961 291 L HN 0.000 nan 8.230 nan 0.000 0.502