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 2jjx_1_B DATA FIRST_RESID 2 DATA SEQUENCE RPYKRVLIKL SGGALADQTG NSFNSKRLEH IANEILSIVD LGIEVSIVIG DATA SEQUENCE GGNIFRGHLA EEWGIDRVEA DNIGTLGTII NSLMLRGVLT SKTNKEVRVM DATA SEQUENCE TSIPFNAVAE PYIRLRAVHH LDNGYIVIFG GGNGQPFVTT DYPSVQRAIE DATA SEQUENCE MNSDAILVAK QGVDGVFTSD PKHNKSAKMY RKLNYNDVVR QNIQVMDQAA DATA SEQUENCE LLLARDYNLP AHVFNFDEPG VMRRICLGEH VGTLINDDAS LLVH 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 R HA 0.000 nan 4.340 nan 0.000 0.208 2 R C 0.000 175.850 176.300 -0.749 0.000 0.893 2 R CA 0.000 55.835 56.100 -0.441 0.000 0.921 2 R CB 0.000 30.151 30.300 -0.247 0.000 0.687 3 P HA 0.288 nan 4.420 nan 0.000 0.295 3 P C -1.276 175.865 177.300 -0.264 0.000 1.354 3 P CA -0.317 62.573 63.100 -0.350 0.000 0.814 3 P CB 0.198 31.798 31.700 -0.166 0.000 0.935 4 Y N 1.880 122.175 120.300 -0.010 0.000 2.301 4 Y HA 0.255 4.805 4.550 0.000 0.000 0.325 4 Y C 1.892 177.797 175.900 0.008 0.000 1.203 4 Y CA -0.199 57.907 58.100 0.010 0.000 1.255 4 Y CB 1.188 39.659 38.460 0.018 0.000 1.232 4 Y HN 0.304 nan 8.280 nan 0.000 0.501 5 K N 0.904 121.423 120.400 0.198 0.000 2.348 5 K HA 0.231 4.552 4.320 0.000 0.000 0.194 5 K C 0.334 176.989 176.600 0.092 0.000 1.052 5 K CA 0.273 56.625 56.287 0.107 0.000 1.004 5 K CB 0.820 33.365 32.500 0.075 0.000 0.873 5 K HN 0.394 nan 8.250 nan 0.000 0.523 6 R N 0.999 121.560 120.500 0.101 0.000 2.604 6 R HA 0.405 4.745 4.340 0.000 0.000 0.281 6 R C -1.923 174.401 176.300 0.040 0.000 1.020 6 R CA -0.403 55.737 56.100 0.066 0.000 0.899 6 R CB 2.476 32.808 30.300 0.053 0.000 1.205 6 R HN -0.058 nan 8.270 nan 0.000 0.450 7 V N 4.336 124.272 119.914 0.038 0.000 3.114 7 V HA 0.615 4.735 4.120 0.000 0.000 0.308 7 V C -1.935 174.187 176.094 0.046 0.000 1.168 7 V CA -0.854 61.450 62.300 0.005 0.000 1.015 7 V CB 2.531 34.368 31.823 0.024 0.000 1.050 7 V HN 0.567 nan 8.190 nan 0.000 0.433 8 L N 6.020 127.269 121.223 0.043 0.000 2.404 8 L HA 0.653 4.993 4.340 0.000 0.000 0.272 8 L C -1.075 175.843 176.870 0.079 0.000 0.980 8 L CA -0.256 54.631 54.840 0.079 0.000 0.836 8 L CB 1.260 43.357 42.059 0.063 0.000 1.238 8 L HN 0.728 nan 8.230 nan 0.000 0.408 9 I N 4.622 125.249 120.570 0.094 0.000 2.353 9 I HA 0.321 4.491 4.170 0.000 0.000 0.293 9 I C -0.004 176.141 176.117 0.047 0.000 0.992 9 I CA -0.459 60.899 61.300 0.097 0.000 1.268 9 I CB 1.428 39.499 38.000 0.118 0.000 1.387 9 I HN 0.581 nan 8.210 nan 0.000 0.478 10 K N 7.164 127.574 120.400 0.016 0.000 2.339 10 K HA 0.502 4.822 4.320 0.000 0.000 0.264 10 K C -1.680 174.856 176.600 -0.107 0.000 0.986 10 K CA -0.442 55.829 56.287 -0.028 0.000 0.866 10 K CB 0.899 33.387 32.500 -0.020 0.000 1.103 10 K HN 0.348 nan 8.250 nan 0.000 0.441 11 L N 3.117 124.268 121.223 -0.119 0.000 2.307 11 L HA 0.429 4.769 4.340 0.000 0.000 0.284 11 L C -0.103 176.701 176.870 -0.111 0.000 1.023 11 L CA -0.246 54.478 54.840 -0.194 0.000 0.810 11 L CB 1.520 43.459 42.059 -0.200 0.000 1.231 11 L HN 0.806 nan 8.230 nan 0.000 0.423 12 S N 1.492 117.123 115.700 -0.115 0.000 2.580 12 S HA 0.358 4.828 4.470 0.000 0.000 0.274 12 S C 1.286 175.857 174.600 -0.048 0.000 1.329 12 S CA 0.119 58.281 58.200 -0.063 0.000 1.036 12 S CB 1.447 64.615 63.200 -0.054 0.000 0.919 12 S HN 0.871 nan 8.310 nan 0.000 0.515 13 G N 2.412 111.196 108.800 -0.027 0.000 2.432 13 G HA2 -0.102 3.858 3.960 0.000 0.000 0.219 13 G HA3 -0.102 3.858 3.960 0.000 0.000 0.219 13 G C 1.421 176.295 174.900 -0.043 0.000 1.135 13 G CA 0.718 45.800 45.100 -0.029 0.000 0.767 13 G HN 0.830 nan 8.290 nan 0.000 0.550 14 G N 0.993 109.773 108.800 -0.032 0.000 2.485 14 G HA2 0.018 3.978 3.960 0.000 0.000 0.221 14 G HA3 0.018 3.978 3.960 0.000 0.000 0.221 14 G C 1.856 176.751 174.900 -0.008 0.000 1.115 14 G CA 1.341 46.427 45.100 -0.024 0.000 0.751 14 G HN 0.644 nan 8.290 nan 0.000 0.567 15 A N -0.141 122.678 122.820 -0.003 0.000 2.119 15 A HA 0.281 4.601 4.320 0.000 0.000 0.217 15 A C 2.007 179.638 177.584 0.079 0.000 1.153 15 A CA 0.784 52.845 52.037 0.041 0.000 0.692 15 A CB -0.088 18.908 19.000 -0.006 0.000 0.799 15 A HN 0.294 nan 8.150 nan 0.000 0.458 16 L N -1.207 120.043 121.223 0.044 0.000 2.567 16 L HA 0.372 4.712 4.340 0.000 0.000 0.225 16 L C 1.002 177.899 176.870 0.044 0.000 1.119 16 L CA 0.897 55.789 54.840 0.086 0.000 0.871 16 L CB -0.376 41.740 42.059 0.095 0.000 1.036 16 L HN 0.331 nan 8.230 nan 0.000 0.459 17 A N -1.048 121.768 122.820 -0.007 0.000 2.423 17 A HA 0.638 4.958 4.320 0.000 0.000 0.304 17 A C -0.632 176.959 177.584 0.013 0.000 1.104 17 A CA -0.710 51.315 52.037 -0.019 0.000 0.757 17 A CB 0.886 19.831 19.000 -0.091 0.000 1.313 17 A HN 0.191 nan 8.150 nan 0.000 0.423 18 D N 0.109 120.520 120.400 0.018 0.000 2.289 18 D HA 0.179 4.819 4.640 0.000 0.000 0.266 18 D C 1.060 177.361 176.300 0.001 0.000 1.243 18 D CA 0.427 54.437 54.000 0.016 0.000 1.019 18 D CB 0.200 41.011 40.800 0.018 0.000 1.126 18 D HN 0.402 nan 8.370 nan 0.000 0.541 19 Q N -1.144 118.656 119.800 -0.001 0.000 2.387 19 Q HA 0.025 4.365 4.340 0.000 0.000 0.212 19 Q C 1.479 177.472 176.000 -0.012 0.000 0.925 19 Q CA 0.885 56.682 55.803 -0.009 0.000 0.901 19 Q CB -1.568 27.164 28.738 -0.010 0.000 1.020 19 Q HN 0.526 nan 8.270 nan 0.000 0.545 20 T N 1.881 116.431 114.554 -0.007 0.000 1.920 20 T HA -0.258 4.092 4.350 0.000 0.000 0.149 20 T C 1.659 176.355 174.700 -0.007 0.000 1.935 20 T CA 2.429 64.526 62.100 -0.005 0.000 1.062 20 T CB -1.249 67.620 68.868 0.001 0.000 0.857 20 T HN 0.574 nan 8.240 nan 0.000 0.380 21 G N 1.122 109.922 108.800 -0.001 0.000 2.699 21 G HA2 0.317 4.277 3.960 0.000 0.000 0.214 21 G HA3 0.317 4.277 3.960 0.000 0.000 0.214 21 G C 0.551 175.448 174.900 -0.004 0.000 1.350 21 G CA 0.822 45.923 45.100 0.002 0.000 0.873 21 G HN 0.669 nan 8.290 nan 0.000 0.570 22 N N -3.487 115.209 118.700 -0.007 0.000 4.575 22 N HA 0.233 4.973 4.740 0.000 0.000 0.218 22 N C 0.117 175.596 175.510 -0.051 0.000 1.225 22 N CA 1.083 54.114 53.050 -0.032 0.000 0.749 22 N CB 0.465 38.935 38.487 -0.029 0.000 1.556 22 N HN 1.102 nan 8.380 nan 0.000 0.441 23 S N -1.064 114.546 115.700 -0.150 0.000 4.157 23 S HA -0.095 4.375 4.470 0.000 0.000 0.625 23 S C -0.838 173.385 174.600 -0.628 0.000 1.867 23 S CA 0.126 58.132 58.200 -0.322 0.000 4.242 23 S CB -1.217 61.962 63.200 -0.035 0.000 0.203 23 S HN 0.539 nan 8.310 nan 0.000 0.459 24 F N 3.745 123.714 119.950 0.032 0.000 2.593 24 F HA 0.784 5.311 4.527 0.000 0.000 0.320 24 F C 0.348 176.169 175.800 0.035 0.000 1.060 24 F CA -0.408 57.613 58.000 0.035 0.000 0.940 24 F CB 1.718 40.737 39.000 0.031 0.000 1.268 24 F HN 0.750 nan 8.300 nan 0.000 0.475 25 N N 0.109 118.943 118.700 0.224 0.000 2.558 25 N HA 0.085 4.825 4.740 0.000 0.000 0.285 25 N C 0.087 175.679 175.510 0.138 0.000 1.112 25 N CA -0.060 53.074 53.050 0.140 0.000 0.857 25 N CB 1.704 40.248 38.487 0.095 0.000 1.376 25 N HN 0.647 nan 8.380 nan 0.000 0.526 26 S N 2.973 118.740 115.700 0.112 0.000 2.420 26 S HA -0.142 4.328 4.470 0.000 0.000 0.237 26 S C 1.585 176.239 174.600 0.089 0.000 1.023 26 S CA 0.737 58.991 58.200 0.090 0.000 0.991 26 S CB 0.062 63.298 63.200 0.060 0.000 0.792 26 S HN 0.478 nan 8.310 nan 0.000 0.488 27 K N 1.546 121.997 120.400 0.084 0.000 2.057 27 K HA 0.127 4.447 4.320 0.000 0.000 0.206 27 K C 2.368 179.039 176.600 0.118 0.000 1.050 27 K CA 0.869 57.205 56.287 0.082 0.000 0.935 27 K CB -0.388 32.146 32.500 0.058 0.000 0.715 27 K HN 0.404 nan 8.250 nan 0.000 0.439 28 R N 0.420 120.998 120.500 0.130 0.000 2.075 28 R HA -0.045 4.295 4.340 0.000 0.000 0.232 28 R C 2.235 178.668 176.300 0.221 0.000 1.126 28 R CA 0.905 57.113 56.100 0.180 0.000 0.963 28 R CB -0.483 29.909 30.300 0.153 0.000 0.858 28 R HN 0.062 nan 8.270 nan 0.000 0.435 29 L N 1.036 122.369 121.223 0.182 0.000 2.201 29 L HA -0.111 4.229 4.340 0.000 0.000 0.212 29 L C 2.354 179.307 176.870 0.138 0.000 1.105 29 L CA 1.501 56.442 54.840 0.167 0.000 0.775 29 L CB -0.665 41.478 42.059 0.140 0.000 0.913 29 L HN 0.247 nan 8.230 nan 0.000 0.440 30 E N -1.093 119.185 120.200 0.128 0.000 2.072 30 E HA -0.266 4.084 4.350 0.000 0.000 0.190 30 E C 2.210 178.878 176.600 0.113 0.000 0.982 30 E CA 0.850 57.311 56.400 0.100 0.000 0.803 30 E CB -0.004 29.748 29.700 0.087 0.000 0.755 30 E HN 0.559 nan 8.360 nan 0.000 0.453 31 H N 0.779 119.891 119.070 0.069 0.000 2.319 31 H HA -0.103 4.453 4.556 0.000 0.000 0.299 31 H C 1.970 177.348 175.328 0.083 0.000 1.092 31 H CA 2.256 58.331 56.048 0.046 0.000 1.302 31 H CB -0.256 29.536 29.762 0.051 0.000 1.373 31 H HN 0.186 nan 8.280 nan 0.000 0.497 32 I N 0.053 120.730 120.570 0.178 0.000 2.208 32 I HA -0.296 3.874 4.170 0.000 0.000 0.245 32 I C 2.723 178.930 176.117 0.150 0.000 1.097 32 I CA 1.172 62.660 61.300 0.313 0.000 1.363 32 I CB -0.564 37.641 38.000 0.341 0.000 1.051 32 I HN 0.421 nan 8.210 nan 0.000 0.413 33 A N 0.910 123.780 122.820 0.083 0.000 1.898 33 A HA -0.190 4.130 4.320 0.000 0.000 0.216 33 A C 2.074 179.659 177.584 0.001 0.000 1.181 33 A CA 1.800 53.867 52.037 0.048 0.000 0.620 33 A CB -0.609 18.415 19.000 0.040 0.000 0.819 33 A HN 0.394 nan 8.150 nan 0.000 0.442 34 N N 0.147 118.818 118.700 -0.048 0.000 2.120 34 N HA -0.115 4.625 4.740 0.000 0.000 0.188 34 N C 1.537 176.973 175.510 -0.125 0.000 1.024 34 N CA 1.362 54.364 53.050 -0.080 0.000 0.852 34 N CB -0.333 38.102 38.487 -0.086 0.000 1.003 34 N HN 0.433 nan 8.380 nan 0.000 0.424 35 E N 0.634 120.691 120.200 -0.238 0.000 2.150 35 E HA -0.031 4.319 4.350 0.000 0.000 0.193 35 E C 2.094 178.672 176.600 -0.036 0.000 0.985 35 E CA 0.402 56.652 56.400 -0.250 0.000 0.814 35 E CB -0.112 29.219 29.700 -0.615 0.000 0.752 35 E HN 0.474 nan 8.360 nan 0.000 0.466 36 I N 0.346 120.942 120.570 0.044 0.000 2.500 36 I HA -0.166 4.004 4.170 0.000 0.000 0.252 36 I C 2.281 178.419 176.117 0.035 0.000 1.142 36 I CA 0.460 61.809 61.300 0.081 0.000 1.451 36 I CB -0.085 37.975 38.000 0.101 0.000 1.093 36 I HN 0.020 nan 8.210 nan 0.000 0.430 37 L N 0.343 121.572 121.223 0.010 0.000 2.072 37 L HA -0.161 4.179 4.340 0.000 0.000 0.205 37 L C 2.844 179.711 176.870 -0.005 0.000 1.079 37 L CA 1.471 56.313 54.840 0.003 0.000 0.752 37 L CB -0.662 41.395 42.059 -0.004 0.000 0.906 37 L HN 0.348 nan 8.230 nan 0.000 0.436 38 S N 0.362 116.048 115.700 -0.022 0.000 2.407 38 S HA -0.224 4.246 4.470 0.000 0.000 0.235 38 S C 1.823 176.411 174.600 -0.020 0.000 1.036 38 S CA 1.399 59.581 58.200 -0.030 0.000 1.013 38 S CB -0.622 62.545 63.200 -0.055 0.000 0.820 38 S HN 0.410 nan 8.310 nan 0.000 0.476 39 I N 1.206 121.772 120.570 -0.006 0.000 2.339 39 I HA -0.018 4.152 4.170 0.000 0.000 0.245 39 I C 2.697 178.823 176.117 0.016 0.000 1.096 39 I CA 0.991 62.294 61.300 0.006 0.000 1.408 39 I CB -0.438 37.577 38.000 0.025 0.000 1.092 39 I HN 0.376 nan 8.210 nan 0.000 0.423 40 V N 0.622 120.549 119.914 0.022 0.000 2.490 40 V HA -0.260 3.860 4.120 0.000 0.000 0.250 40 V C 1.754 177.858 176.094 0.017 0.000 1.061 40 V CA 2.197 64.513 62.300 0.025 0.000 1.064 40 V CB -0.614 31.226 31.823 0.030 0.000 0.670 40 V HN 0.335 nan 8.190 nan 0.000 0.461 41 D N 0.528 120.933 120.400 0.008 0.000 2.311 41 D HA -0.082 4.558 4.640 0.000 0.000 0.212 41 D C 1.395 177.695 176.300 0.001 0.000 0.972 41 D CA 1.107 55.109 54.000 0.003 0.000 0.887 41 D CB -0.164 40.634 40.800 -0.004 0.000 0.915 41 D HN 0.480 nan 8.370 nan 0.000 0.497 42 L N -0.822 120.402 121.223 0.002 0.000 2.653 42 L HA 0.298 4.638 4.340 0.000 0.000 0.231 42 L C 1.571 178.446 176.870 0.008 0.000 1.153 42 L CA 0.083 54.923 54.840 -0.000 0.000 0.933 42 L CB -0.399 41.656 42.059 -0.006 0.000 1.175 42 L HN 0.042 nan 8.230 nan 0.000 0.473 43 G N 0.302 109.111 108.800 0.014 0.000 2.225 43 G HA2 -0.304 3.656 3.960 0.000 0.000 0.267 43 G HA3 -0.304 3.656 3.960 0.000 0.000 0.267 43 G C 0.407 175.322 174.900 0.026 0.000 1.024 43 G CA 0.173 45.285 45.100 0.019 0.000 0.784 43 G HN 0.351 nan 8.290 nan 0.000 0.507 44 I N 0.543 121.132 120.570 0.032 0.000 2.428 44 I HA 0.249 4.419 4.170 0.000 0.000 0.289 44 I C 0.573 176.719 176.117 0.049 0.000 1.019 44 I CA -0.516 60.812 61.300 0.047 0.000 1.351 44 I CB 0.867 38.902 38.000 0.059 0.000 1.412 44 I HN 0.206 nan 8.210 nan 0.000 0.513 45 E N 5.490 125.721 120.200 0.052 0.000 2.223 45 E HA 0.336 4.686 4.350 0.000 0.000 0.282 45 E C -1.020 175.617 176.600 0.062 0.000 1.046 45 E CA -0.434 55.997 56.400 0.052 0.000 0.857 45 E CB 1.275 31.000 29.700 0.043 0.000 1.055 45 E HN 0.245 nan 8.360 nan 0.000 0.409 46 V N 2.970 122.921 119.914 0.061 0.000 2.513 46 V HA 0.345 4.465 4.120 0.000 0.000 0.299 46 V C -0.255 175.875 176.094 0.059 0.000 1.035 46 V CA -0.602 61.736 62.300 0.064 0.000 0.889 46 V CB 1.883 33.742 31.823 0.059 0.000 0.988 46 V HN 0.666 nan 8.190 nan 0.000 0.440 47 S N 5.238 120.988 115.700 0.084 0.000 2.513 47 S HA 0.760 5.230 4.470 0.000 0.000 0.299 47 S C -0.652 174.008 174.600 0.101 0.000 1.087 47 S CA -0.549 57.702 58.200 0.086 0.000 1.012 47 S CB 1.701 65.091 63.200 0.316 0.000 1.044 47 S HN 0.516 nan 8.310 nan 0.000 0.485 48 I N 1.808 122.409 120.570 0.052 0.000 2.545 48 I HA 0.533 4.703 4.170 0.000 0.000 0.292 48 I C -1.146 175.050 176.117 0.131 0.000 1.040 48 I CA -1.013 60.329 61.300 0.071 0.000 1.068 48 I CB 2.001 40.016 38.000 0.025 0.000 1.251 48 I HN 0.242 nan 8.210 nan 0.000 0.424 49 V N 6.480 126.464 119.914 0.116 0.000 2.443 49 V HA 0.483 4.603 4.120 0.000 0.000 0.293 49 V C 0.029 176.150 176.094 0.044 0.000 1.021 49 V CA -0.422 61.944 62.300 0.111 0.000 0.848 49 V CB 1.862 33.738 31.823 0.090 0.000 0.998 49 V HN 0.460 nan 8.190 nan 0.000 0.424 50 I N 2.905 123.503 120.570 0.047 0.000 2.607 50 I HA 0.752 4.922 4.170 0.000 0.000 0.305 50 I C 0.863 176.997 176.117 0.029 0.000 0.995 50 I CA -0.584 60.731 61.300 0.025 0.000 1.148 50 I CB 1.787 39.811 38.000 0.041 0.000 1.323 50 I HN 0.631 nan 8.210 nan 0.000 0.461 51 G N 1.400 110.208 108.800 0.013 0.000 2.522 51 G HA2 0.496 4.456 3.960 0.000 0.000 0.304 51 G HA3 0.496 4.456 3.960 0.000 0.000 0.304 51 G C 0.376 175.293 174.900 0.028 0.000 1.210 51 G CA -0.522 44.589 45.100 0.018 0.000 0.960 51 G HN 0.896 nan 8.290 nan 0.000 0.497 52 G N -1.251 107.572 108.800 0.037 0.000 3.774 52 G HA2 0.377 4.337 3.960 0.000 0.000 0.287 52 G HA3 0.377 4.337 3.960 0.000 0.000 0.287 52 G C 1.135 176.059 174.900 0.040 0.000 1.030 52 G CA 0.819 45.949 45.100 0.049 0.000 0.824 52 G HN 0.926 nan 8.290 nan 0.000 0.518 53 G N 1.808 110.614 108.800 0.011 0.000 2.470 53 G HA2 -0.209 3.751 3.960 0.000 0.000 0.220 53 G HA3 -0.209 3.751 3.960 0.000 0.000 0.220 53 G C 1.500 176.392 174.900 -0.012 0.000 1.121 53 G CA 1.003 46.104 45.100 0.001 0.000 0.766 53 G HN 0.537 nan 8.290 nan 0.000 0.553 54 N N 0.301 118.967 118.700 -0.057 0.000 2.461 54 N HA 0.088 4.828 4.740 0.000 0.000 0.188 54 N C 1.512 176.952 175.510 -0.116 0.000 1.134 54 N CA 0.325 53.306 53.050 -0.115 0.000 0.878 54 N CB 0.111 38.465 38.487 -0.221 0.000 0.972 54 N HN 0.440 nan 8.380 nan 0.000 0.456 55 I N -1.829 118.723 120.570 -0.030 0.000 3.570 55 I HA 0.253 4.423 4.170 0.000 0.000 0.270 55 I C -0.509 175.723 176.117 0.192 0.000 1.162 55 I CA 0.083 61.404 61.300 0.035 0.000 1.413 55 I CB 0.406 38.428 38.000 0.037 0.000 1.437 55 I HN -0.109 nan 8.210 nan 0.000 0.457 56 F N 2.052 121.999 119.950 -0.005 0.000 2.556 56 F HA 0.632 5.159 4.527 0.000 0.000 0.314 56 F C -0.683 175.139 175.800 0.036 0.000 1.106 56 F CA -0.932 57.081 58.000 0.021 0.000 0.911 56 F CB 1.321 40.332 39.000 0.019 0.000 1.190 56 F HN -0.234 nan 8.300 nan 0.000 0.448 57 R N 1.985 122.157 120.500 -0.546 0.000 2.750 57 R HA 0.430 4.770 4.340 0.000 0.000 0.281 57 R C 0.815 176.688 176.300 -0.711 0.000 0.972 57 R CA -0.296 55.537 56.100 -0.444 0.000 0.912 57 R CB 1.602 31.899 30.300 -0.006 0.000 1.187 57 R HN 0.863 nan 8.270 nan 0.000 0.464 58 G N 0.385 108.879 108.800 -0.510 0.000 2.498 58 G HA2 -0.218 3.742 3.960 0.000 0.000 0.219 58 G HA3 -0.218 3.742 3.960 0.000 0.000 0.219 58 G C 0.862 175.604 174.900 -0.264 0.000 1.119 58 G CA 0.661 45.531 45.100 -0.384 0.000 0.766 58 G HN 0.679 nan 8.290 nan 0.000 0.552 59 H N -0.931 118.039 119.070 -0.166 0.000 2.426 59 H HA -0.047 4.509 4.556 0.000 0.000 0.298 59 H C 2.298 177.592 175.328 -0.056 0.000 1.107 59 H CA 0.905 56.897 56.048 -0.092 0.000 1.298 59 H CB 0.158 29.873 29.762 -0.077 0.000 1.377 59 H HN 0.218 nan 8.280 nan 0.000 0.519 60 L N 0.064 121.326 121.223 0.065 0.000 2.071 60 L HA 0.108 4.448 4.340 0.000 0.000 0.201 60 L C 2.540 179.550 176.870 0.234 0.000 1.076 60 L CA 1.604 56.558 54.840 0.191 0.000 0.755 60 L CB -1.464 40.808 42.059 0.354 0.000 0.915 60 L HN 0.279 nan 8.230 nan 0.000 0.445 61 A N -0.309 122.616 122.820 0.174 0.000 1.940 61 A HA -0.338 3.982 4.320 0.000 0.000 0.221 61 A C 2.267 179.939 177.584 0.147 0.000 1.190 61 A CA 2.383 54.546 52.037 0.210 0.000 0.647 61 A CB -0.757 18.311 19.000 0.113 0.000 0.821 61 A HN 0.600 nan 8.150 nan 0.000 0.457 62 E N -0.439 119.794 120.200 0.055 0.000 2.077 62 E HA -0.223 4.127 4.350 0.000 0.000 0.193 62 E C 1.924 178.521 176.600 -0.006 0.000 0.989 62 E CA 1.291 57.703 56.400 0.019 0.000 0.800 62 E CB -0.169 29.520 29.700 -0.018 0.000 0.746 62 E HN 0.767 nan 8.360 nan 0.000 0.452 63 E N -0.762 119.409 120.200 -0.047 0.000 2.118 63 E HA -0.189 4.161 4.350 0.000 0.000 0.195 63 E C 0.835 177.211 176.600 -0.374 0.000 0.992 63 E CA 1.291 57.530 56.400 -0.269 0.000 0.804 63 E CB -0.076 29.382 29.700 -0.404 0.000 0.741 63 E HN 0.487 nan 8.360 nan 0.000 0.458 64 W N -0.260 121.070 121.300 0.049 0.000 2.846 64 W HA 0.348 5.008 4.660 0.000 0.000 0.391 64 W C 0.713 177.258 176.519 0.043 0.000 1.011 64 W CA -0.050 57.323 57.345 0.046 0.000 1.832 64 W CB 0.686 30.180 29.460 0.057 0.000 1.151 64 W HN -0.027 nan 8.180 nan 0.000 0.582 65 G N 2.216 111.131 108.800 0.192 0.000 2.393 65 G HA2 -0.329 3.631 3.960 0.000 0.000 0.299 65 G HA3 -0.329 3.631 3.960 0.000 0.000 0.299 65 G C -0.008 174.979 174.900 0.145 0.000 0.990 65 G CA -0.127 45.052 45.100 0.131 0.000 1.118 65 G HN 0.323 nan 8.290 nan 0.000 0.513 66 I N 0.100 120.773 120.570 0.172 0.000 2.474 66 I HA 0.110 4.280 4.170 0.000 0.000 0.287 66 I C 0.833 177.019 176.117 0.115 0.000 1.048 66 I CA -0.689 60.699 61.300 0.146 0.000 1.383 66 I CB 0.712 38.819 38.000 0.179 0.000 1.412 66 I HN 0.093 nan 8.210 nan 0.000 0.531 67 D N 4.505 124.962 120.400 0.095 0.000 2.533 67 D HA -0.101 4.539 4.640 0.000 0.000 0.236 67 D C 1.240 177.601 176.300 0.101 0.000 1.137 67 D CA 0.217 54.270 54.000 0.090 0.000 0.867 67 D CB 0.721 41.568 40.800 0.078 0.000 1.170 67 D HN 0.395 nan 8.370 nan 0.000 0.474 68 R N 3.094 123.661 120.500 0.113 0.000 2.153 68 R HA -0.183 4.157 4.340 0.000 0.000 0.252 68 R C 1.635 178.003 176.300 0.115 0.000 1.158 68 R CA 1.944 58.122 56.100 0.131 0.000 0.975 68 R CB -0.601 29.809 30.300 0.183 0.000 0.871 68 R HN 0.422 nan 8.270 nan 0.000 0.450 69 V N 0.510 120.487 119.914 0.104 0.000 2.515 69 V HA -0.146 3.974 4.120 0.000 0.000 0.250 69 V C 1.994 178.092 176.094 0.007 0.000 1.058 69 V CA 2.124 64.419 62.300 -0.008 0.000 1.064 69 V CB -0.493 31.319 31.823 -0.019 0.000 0.675 69 V HN 0.421 nan 8.190 nan 0.000 0.461 70 E N 0.538 120.768 120.200 0.050 0.000 2.112 70 E HA -0.047 4.303 4.350 0.000 0.000 0.190 70 E C 2.367 179.024 176.600 0.095 0.000 0.979 70 E CA 1.065 57.498 56.400 0.055 0.000 0.814 70 E CB -0.294 29.440 29.700 0.058 0.000 0.762 70 E HN 0.576 nan 8.360 nan 0.000 0.460 71 A N 1.691 124.596 122.820 0.141 0.000 1.933 71 A HA -0.213 4.107 4.320 0.000 0.000 0.218 71 A C 1.627 179.343 177.584 0.220 0.000 1.175 71 A CA 1.656 53.846 52.037 0.254 0.000 0.628 71 A CB -0.334 18.781 19.000 0.192 0.000 0.814 71 A HN 0.078 nan 8.150 nan 0.000 0.444 72 D N 0.202 120.664 120.400 0.104 0.000 2.144 72 D HA -0.118 4.522 4.640 0.000 0.000 0.199 72 D C 1.549 177.888 176.300 0.064 0.000 0.984 72 D CA 1.129 55.166 54.000 0.061 0.000 0.834 72 D CB -0.328 40.459 40.800 -0.021 0.000 0.955 72 D HN 0.374 nan 8.370 nan 0.000 0.465 73 N N 0.351 119.080 118.700 0.048 0.000 2.188 73 N HA -0.042 4.698 4.740 0.000 0.000 0.184 73 N C 2.039 177.576 175.510 0.045 0.000 1.018 73 N CA 0.355 53.428 53.050 0.039 0.000 0.858 73 N CB -0.173 38.325 38.487 0.019 0.000 0.989 73 N HN 0.285 nan 8.380 nan 0.000 0.426 74 I N 0.461 121.061 120.570 0.050 0.000 2.142 74 I HA -0.159 4.012 4.170 0.000 0.000 0.240 74 I C 2.386 178.552 176.117 0.082 0.000 1.078 74 I CA 1.377 62.655 61.300 -0.035 0.000 1.343 74 I CB -0.723 37.138 38.000 -0.231 0.000 1.046 74 I HN 0.141 nan 8.210 nan 0.000 0.405 75 G N -0.011 108.966 108.800 0.296 0.000 2.462 75 G HA2 -0.217 3.743 3.960 0.000 0.000 0.220 75 G HA3 -0.217 3.743 3.960 0.000 0.000 0.220 75 G C 1.637 176.624 174.900 0.144 0.000 1.121 75 G CA 1.393 46.666 45.100 0.288 0.000 0.758 75 G HN 0.302 nan 8.290 nan 0.000 0.559 76 T N 1.064 115.683 114.554 0.107 0.000 2.821 76 T HA -0.027 4.323 4.350 0.000 0.000 0.267 76 T C 2.240 177.001 174.700 0.103 0.000 1.046 76 T CA 0.517 62.673 62.100 0.093 0.000 1.139 76 T CB -0.099 68.819 68.868 0.084 0.000 0.871 76 T HN 0.049 nan 8.240 nan 0.000 0.454 77 L N 1.403 122.667 121.223 0.068 0.000 2.131 77 L HA 0.110 4.451 4.340 0.000 0.000 0.210 77 L C 2.717 179.610 176.870 0.039 0.000 1.092 77 L CA 1.336 56.188 54.840 0.020 0.000 0.759 77 L CB -1.502 40.517 42.059 -0.067 0.000 0.903 77 L HN 0.336 nan 8.230 nan 0.000 0.435 78 G N -1.111 107.726 108.800 0.061 0.000 2.440 78 G HA2 -0.326 3.634 3.960 0.000 0.000 0.218 78 G HA3 -0.326 3.634 3.960 0.000 0.000 0.218 78 G C 1.617 176.574 174.900 0.096 0.000 1.154 78 G CA 1.502 46.650 45.100 0.080 0.000 0.767 78 G HN 0.471 nan 8.290 nan 0.000 0.552 79 T N -0.181 114.432 114.554 0.097 0.000 2.788 79 T HA -0.051 4.299 4.350 0.000 0.000 0.268 79 T C 2.364 177.135 174.700 0.118 0.000 1.044 79 T CA 1.296 63.455 62.100 0.099 0.000 1.139 79 T CB -0.261 68.662 68.868 0.091 0.000 0.867 79 T HN 0.222 nan 8.240 nan 0.000 0.454 80 I N 0.440 121.091 120.570 0.135 0.000 2.439 80 I HA 0.073 4.243 4.170 0.000 0.000 0.251 80 I C 2.406 178.591 176.117 0.113 0.000 1.139 80 I CA 0.810 62.204 61.300 0.156 0.000 1.438 80 I CB -0.290 37.863 38.000 0.255 0.000 1.085 80 I HN 0.216 nan 8.210 nan 0.000 0.427 81 I N 0.621 121.253 120.570 0.103 0.000 2.202 81 I HA -0.270 3.900 4.170 0.000 0.000 0.242 81 I C 2.161 178.382 176.117 0.174 0.000 1.091 81 I CA 1.212 62.583 61.300 0.118 0.000 1.368 81 I CB -0.417 37.672 38.000 0.147 0.000 1.058 81 I HN 0.259 nan 8.210 nan 0.000 0.410 82 N N 0.599 119.431 118.700 0.220 0.000 2.120 82 N HA -0.146 4.594 4.740 0.000 0.000 0.188 82 N C 2.004 177.605 175.510 0.152 0.000 1.024 82 N CA 1.561 54.769 53.050 0.264 0.000 0.852 82 N CB -0.460 38.146 38.487 0.200 0.000 1.003 82 N HN 0.191 nan 8.380 nan 0.000 0.424 83 S N 0.807 116.573 115.700 0.110 0.000 2.374 83 S HA -0.089 4.382 4.470 0.000 0.000 0.227 83 S C 1.826 176.452 174.600 0.043 0.000 1.037 83 S CA 0.754 58.996 58.200 0.071 0.000 1.024 83 S CB -0.250 62.996 63.200 0.077 0.000 0.861 83 S HN 0.139 nan 8.310 nan 0.000 0.456 84 L N 1.011 122.260 121.223 0.044 0.000 2.027 84 L HA 0.025 4.365 4.340 0.000 0.000 0.206 84 L C 2.368 179.218 176.870 -0.033 0.000 1.074 84 L CA 1.526 56.371 54.840 0.007 0.000 0.745 84 L CB -1.141 40.923 42.059 0.008 0.000 0.898 84 L HN 0.287 nan 8.230 nan 0.000 0.433 85 M N -1.089 118.476 119.600 -0.059 0.000 2.443 85 M HA -0.257 4.223 4.480 0.000 0.000 0.267 85 M C 2.300 178.562 176.300 -0.064 0.000 1.069 85 M CA 1.564 56.775 55.300 -0.148 0.000 1.085 85 M CB -1.254 31.162 32.600 -0.308 0.000 1.243 85 M HN 0.175 nan 8.290 nan 0.000 0.464 86 L N -0.185 121.040 121.223 0.003 0.000 2.143 86 L HA -0.398 3.942 4.340 0.000 0.000 0.231 86 L C 2.665 179.534 176.870 -0.001 0.000 1.106 86 L CA 2.250 57.106 54.840 0.026 0.000 0.827 86 L CB -0.756 41.332 42.059 0.048 0.000 0.915 86 L HN 0.477 nan 8.230 nan 0.000 0.448 87 R N -0.592 119.900 120.500 -0.014 0.000 2.091 87 R HA -0.167 4.173 4.340 0.000 0.000 0.238 87 R C 2.130 178.408 176.300 -0.036 0.000 1.136 87 R CA 1.660 57.742 56.100 -0.029 0.000 0.959 87 R CB -0.519 29.760 30.300 -0.035 0.000 0.856 87 R HN 0.583 nan 8.270 nan 0.000 0.437 88 G N 0.083 108.856 108.800 -0.044 0.000 2.446 88 G HA2 -0.229 3.731 3.960 0.000 0.000 0.217 88 G HA3 -0.229 3.731 3.960 0.000 0.000 0.217 88 G C 1.448 176.324 174.900 -0.040 0.000 1.168 88 G CA 1.035 46.105 45.100 -0.050 0.000 0.771 88 G HN 0.243 nan 8.290 nan 0.000 0.551 89 V N 0.521 120.416 119.914 -0.032 0.000 2.343 89 V HA -0.091 4.029 4.120 0.000 0.000 0.247 89 V C 2.792 178.881 176.094 -0.007 0.000 1.051 89 V CA 1.138 63.429 62.300 -0.014 0.000 1.036 89 V CB -0.451 31.375 31.823 0.005 0.000 0.654 89 V HN 0.211 nan 8.190 nan 0.000 0.451 90 L N 0.010 121.229 121.223 -0.007 0.000 2.093 90 L HA -0.109 4.231 4.340 0.000 0.000 0.208 90 L C 2.570 179.429 176.870 -0.019 0.000 1.085 90 L CA 2.117 56.953 54.840 -0.007 0.000 0.755 90 L CB -1.340 40.715 42.059 -0.007 0.000 0.904 90 L HN 0.335 nan 8.230 nan 0.000 0.435 91 T N -1.174 113.363 114.554 -0.029 0.000 2.821 91 T HA -0.154 4.197 4.350 0.000 0.000 0.267 91 T C 2.091 176.773 174.700 -0.029 0.000 1.046 91 T CA 1.445 63.523 62.100 -0.037 0.000 1.139 91 T CB -0.227 68.613 68.868 -0.047 0.000 0.871 91 T HN 0.576 nan 8.240 nan 0.000 0.454 92 S N 1.525 117.210 115.700 -0.024 0.000 2.383 92 S HA -0.126 4.344 4.470 0.000 0.000 0.229 92 S C 1.777 176.369 174.600 -0.014 0.000 1.030 92 S CA 1.134 59.323 58.200 -0.019 0.000 1.002 92 S CB -0.273 62.917 63.200 -0.016 0.000 0.829 92 S HN 0.463 nan 8.310 nan 0.000 0.467 93 K N 0.445 120.839 120.400 -0.011 0.000 2.353 93 K HA 0.303 4.624 4.320 0.000 0.000 0.195 93 K C 0.154 176.749 176.600 -0.009 0.000 1.031 93 K CA 0.263 56.546 56.287 -0.007 0.000 1.079 93 K CB 0.758 33.257 32.500 -0.002 0.000 0.857 93 K HN 0.303 nan 8.250 nan 0.000 0.535 94 T N -0.403 114.143 114.554 -0.013 0.000 2.910 94 T HA 0.246 4.596 4.350 0.000 0.000 0.287 94 T C 0.165 174.854 174.700 -0.020 0.000 1.050 94 T CA -0.752 61.340 62.100 -0.013 0.000 1.011 94 T CB 1.396 70.256 68.868 -0.013 0.000 1.195 94 T HN -0.124 nan 8.240 nan 0.000 0.540 95 N N -0.179 118.510 118.700 -0.018 0.000 2.210 95 N HA 0.140 4.880 4.740 0.000 0.000 0.203 95 N C -0.079 175.412 175.510 -0.030 0.000 1.175 95 N CA 0.101 53.138 53.050 -0.022 0.000 0.894 95 N CB 0.481 38.961 38.487 -0.012 0.000 1.041 95 N HN 0.341 nan 8.380 nan 0.000 0.506 96 K N 1.345 121.732 120.400 -0.023 0.000 2.276 96 K HA 0.060 4.381 4.320 0.000 0.000 0.259 96 K C 0.286 176.838 176.600 -0.080 0.000 1.001 96 K CA 0.059 56.333 56.287 -0.020 0.000 0.927 96 K CB 0.836 33.342 32.500 0.009 0.000 0.969 96 K HN 0.039 nan 8.250 nan 0.000 0.490 97 E N 1.781 121.892 120.200 -0.148 0.000 2.289 97 E HA 0.102 4.452 4.350 0.000 0.000 0.278 97 E C -0.844 175.613 176.600 -0.239 0.000 1.032 97 E CA -0.285 55.914 56.400 -0.335 0.000 0.854 97 E CB 1.471 30.651 29.700 -0.867 0.000 1.046 97 E HN 0.323 nan 8.360 nan 0.000 0.409 98 V N 4.519 124.312 119.914 -0.202 0.000 2.409 98 V HA 0.519 4.639 4.120 0.000 0.000 0.291 98 V C -0.744 175.252 176.094 -0.164 0.000 1.020 98 V CA -0.798 61.420 62.300 -0.136 0.000 0.848 98 V CB 1.262 33.035 31.823 -0.082 0.000 0.990 98 V HN 0.481 nan 8.190 nan 0.000 0.430 99 R N 4.799 125.201 120.500 -0.164 0.000 2.445 99 R HA 0.622 4.962 4.340 0.000 0.000 0.308 99 R C -1.182 175.040 176.300 -0.129 0.000 0.961 99 R CA -0.651 55.345 56.100 -0.174 0.000 0.862 99 R CB 2.089 32.217 30.300 -0.286 0.000 1.144 99 R HN 0.660 nan 8.270 nan 0.000 0.447 100 V N 5.091 124.959 119.914 -0.076 0.000 2.383 100 V HA 0.404 4.524 4.120 0.000 0.000 0.275 100 V C 0.431 176.538 176.094 0.020 0.000 1.036 100 V CA -0.287 61.991 62.300 -0.037 0.000 0.889 100 V CB 1.201 33.026 31.823 0.004 0.000 0.985 100 V HN 0.605 nan 8.190 nan 0.000 0.459 101 M N 4.707 124.339 119.600 0.053 0.000 2.311 101 M HA 0.489 4.969 4.480 0.000 0.000 0.325 101 M C -0.184 176.237 176.300 0.202 0.000 1.061 101 M CA -0.390 55.021 55.300 0.184 0.000 0.957 101 M CB 2.362 35.186 32.600 0.374 0.000 1.646 101 M HN 0.712 nan 8.290 nan 0.000 0.434 102 T N -1.437 113.190 114.554 0.121 0.000 2.895 102 T HA 0.402 4.752 4.350 0.000 0.000 0.283 102 T C 0.859 175.536 174.700 -0.038 0.000 1.014 102 T CA -0.851 61.247 62.100 -0.002 0.000 1.037 102 T CB 1.330 70.080 68.868 -0.197 0.000 1.006 102 T HN 0.704 nan 8.240 nan 0.000 0.468 103 S N 0.956 116.600 115.700 -0.092 0.000 2.558 103 S HA 0.218 4.689 4.470 0.000 0.000 0.217 103 S C 0.563 175.078 174.600 -0.143 0.000 0.975 103 S CA -0.290 57.857 58.200 -0.087 0.000 0.912 103 S CB -0.559 62.570 63.200 -0.119 0.000 0.776 103 S HN 0.736 nan 8.310 nan 0.000 0.526 104 I N 3.450 123.817 120.570 -0.338 0.000 2.621 104 I HA 0.294 4.464 4.170 0.000 0.000 0.276 104 I C -2.729 172.805 176.117 -0.971 0.000 1.118 104 I CA -2.563 58.435 61.300 -0.503 0.000 1.159 104 I CB 1.232 39.030 38.000 -0.337 0.000 1.357 104 I HN -0.121 nan 8.210 nan 0.000 0.513 105 P HA -0.088 nan 4.420 nan 0.000 0.253 105 P C -0.094 177.023 177.300 -0.305 0.000 1.159 105 P CA 0.563 63.467 63.100 -0.327 0.000 0.779 105 P CB 0.217 31.845 31.700 -0.120 0.000 0.745 106 F N 1.123 121.096 119.950 0.038 0.000 2.678 106 F HA 0.135 4.663 4.527 0.000 0.000 0.291 106 F C 1.353 177.166 175.800 0.022 0.000 1.123 106 F CA -0.548 57.467 58.000 0.025 0.000 1.395 106 F CB -0.604 38.410 39.000 0.023 0.000 1.121 106 F HN 0.290 nan 8.300 nan 0.000 0.592 107 N N 0.445 119.222 118.700 0.128 0.000 4.257 107 N HA -0.255 4.485 4.740 0.000 0.000 0.328 107 N C 0.831 176.397 175.510 0.092 0.000 1.780 107 N CA 1.117 54.218 53.050 0.085 0.000 3.126 107 N CB -0.135 38.386 38.487 0.057 0.000 0.291 107 N HN 0.383 nan 8.380 nan 0.000 0.900 108 A N -0.501 122.356 122.820 0.062 0.000 2.790 108 A HA -0.229 4.091 4.320 0.000 0.000 0.277 108 A C 1.061 178.678 177.584 0.055 0.000 1.435 108 A CA 1.932 53.998 52.037 0.047 0.000 0.877 108 A CB -1.407 17.615 19.000 0.037 0.000 1.007 108 A HN 0.855 nan 8.150 nan 0.000 0.613 109 V N -3.596 116.368 119.914 0.083 0.000 3.155 109 V HA 0.656 4.776 4.120 0.000 0.000 0.225 109 V C 0.717 176.870 176.094 0.098 0.000 1.462 109 V CA 1.540 63.894 62.300 0.090 0.000 1.270 109 V CB 0.892 32.795 31.823 0.132 0.000 1.112 109 V HN 1.993 nan 8.190 nan 0.000 0.479 110 A N 0.026 122.918 122.820 0.121 0.000 2.599 110 A HA 0.709 5.029 4.320 0.000 0.000 0.290 110 A C -1.386 176.242 177.584 0.073 0.000 1.101 110 A CA -0.632 51.461 52.037 0.094 0.000 0.674 110 A CB 1.014 20.091 19.000 0.130 0.000 1.277 110 A HN 0.306 nan 8.150 nan 0.000 0.419 111 E N 1.799 122.038 120.200 0.064 0.000 2.313 111 E HA 0.386 4.736 4.350 0.000 0.000 0.276 111 E C -2.453 174.187 176.600 0.067 0.000 1.031 111 E CA -1.828 54.612 56.400 0.067 0.000 0.857 111 E CB 0.489 30.244 29.700 0.092 0.000 1.040 111 E HN 0.398 nan 8.360 nan 0.000 0.408 112 P HA -0.140 nan 4.420 nan 0.000 0.268 112 P C -0.844 176.517 177.300 0.102 0.000 1.204 112 P CA 0.084 63.199 63.100 0.025 0.000 0.768 112 P CB 0.244 31.943 31.700 -0.003 0.000 0.842 113 Y N 4.838 125.142 120.300 0.008 0.000 2.632 113 Y HA 0.211 4.761 4.550 0.000 0.000 0.329 113 Y C -0.181 175.743 175.900 0.040 0.000 1.174 113 Y CA 0.415 58.555 58.100 0.067 0.000 1.469 113 Y CB -0.114 38.388 38.460 0.070 0.000 1.242 113 Y HN 0.221 nan 8.280 nan 0.000 0.540 114 I N 8.113 128.334 120.570 -0.582 0.000 2.500 114 I HA 0.261 4.431 4.170 0.000 0.000 0.286 114 I C 0.648 176.325 176.117 -0.734 0.000 1.063 114 I CA -0.871 60.062 61.300 -0.611 0.000 1.062 114 I CB 1.893 39.736 38.000 -0.261 0.000 1.223 114 I HN 0.669 nan 8.210 nan 0.000 0.435 115 R N 5.616 125.643 120.500 -0.787 0.000 2.171 115 R HA -0.199 4.141 4.340 0.000 0.000 0.232 115 R C 1.407 177.593 176.300 -0.190 0.000 1.116 115 R CA 2.450 58.293 56.100 -0.429 0.000 0.901 115 R CB -0.504 29.678 30.300 -0.197 0.000 0.850 115 R HN 0.627 nan 8.270 nan 0.000 0.431 116 L N 0.598 121.732 121.223 -0.148 0.000 2.261 116 L HA -0.036 4.304 4.340 0.000 0.000 0.216 116 L C 2.703 179.515 176.870 -0.097 0.000 1.114 116 L CA 1.711 56.502 54.840 -0.081 0.000 0.777 116 L CB -0.645 41.376 42.059 -0.064 0.000 0.910 116 L HN 0.238 nan 8.230 nan 0.000 0.440 117 R N -0.147 120.241 120.500 -0.186 0.000 2.090 117 R HA -0.032 4.308 4.340 0.000 0.000 0.228 117 R C 2.370 178.477 176.300 -0.322 0.000 1.110 117 R CA 1.094 57.014 56.100 -0.300 0.000 0.973 117 R CB -0.232 29.915 30.300 -0.255 0.000 0.869 117 R HN 0.422 nan 8.270 nan 0.000 0.440 118 A N 0.217 122.994 122.820 -0.072 0.000 1.873 118 A HA -0.109 4.211 4.320 0.000 0.000 0.215 118 A C 2.229 179.895 177.584 0.137 0.000 1.186 118 A CA 1.234 53.379 52.037 0.179 0.000 0.616 118 A CB -0.651 18.587 19.000 0.397 0.000 0.823 118 A HN 0.171 nan 8.150 nan 0.000 0.442 119 V N -0.359 119.597 119.914 0.070 0.000 2.255 119 V HA -0.295 3.825 4.120 0.000 0.000 0.247 119 V C 2.484 178.572 176.094 -0.010 0.000 1.051 119 V CA 2.331 64.659 62.300 0.046 0.000 1.018 119 V CB -0.880 30.955 31.823 0.020 0.000 0.641 119 V HN 0.716 nan 8.190 nan 0.000 0.445 120 H N -0.810 118.176 119.070 -0.140 0.000 2.289 120 H HA -0.214 4.342 4.556 0.000 0.000 0.294 120 H C 2.450 177.641 175.328 -0.229 0.000 1.095 120 H CA 2.473 58.402 56.048 -0.198 0.000 1.256 120 H CB -0.157 29.442 29.762 -0.273 0.000 1.359 120 H HN 0.529 nan 8.280 nan 0.000 0.487 121 H N 0.050 119.088 119.070 -0.054 0.000 2.265 121 H HA -0.148 4.408 4.556 0.000 0.000 0.295 121 H C 2.599 177.717 175.328 -0.351 0.000 1.084 121 H CA 1.162 57.024 56.048 -0.309 0.000 1.261 121 H CB -0.667 29.117 29.762 0.037 0.000 1.360 121 H HN 0.213 nan 8.280 nan 0.000 0.487 122 L N 1.280 122.524 121.223 0.036 0.000 2.051 122 L HA -0.199 4.141 4.340 0.000 0.000 0.214 122 L C 1.907 178.738 176.870 -0.065 0.000 1.076 122 L CA 1.723 56.572 54.840 0.016 0.000 0.758 122 L CB -0.871 41.226 42.059 0.063 0.000 0.890 122 L HN 0.198 nan 8.230 nan 0.000 0.433 123 D N -0.916 119.409 120.400 -0.126 0.000 2.178 123 D HA -0.125 4.515 4.640 0.000 0.000 0.201 123 D C 1.461 177.641 176.300 -0.200 0.000 0.980 123 D CA 0.826 54.725 54.000 -0.168 0.000 0.842 123 D CB -0.206 40.441 40.800 -0.255 0.000 0.948 123 D HN 0.311 nan 8.370 nan 0.000 0.472 124 N N -0.305 118.210 118.700 -0.309 0.000 2.370 124 N HA 0.157 4.897 4.740 0.000 0.000 0.198 124 N C 0.844 176.221 175.510 -0.223 0.000 1.156 124 N CA 0.616 53.461 53.050 -0.342 0.000 0.839 124 N CB 0.647 38.772 38.487 -0.603 0.000 0.989 124 N HN 0.143 nan 8.380 nan 0.000 0.468 125 G N 0.248 108.979 108.800 -0.114 0.000 2.221 125 G HA2 -0.288 3.672 3.960 0.000 0.000 0.265 125 G HA3 -0.288 3.672 3.960 0.000 0.000 0.265 125 G C -0.444 174.581 174.900 0.208 0.000 1.041 125 G CA -0.058 45.067 45.100 0.042 0.000 0.807 125 G HN 0.214 nan 8.290 nan 0.000 0.502 126 Y N -0.678 119.639 120.300 0.027 0.000 2.326 126 Y HA 0.628 5.178 4.550 0.000 0.000 0.324 126 Y C 1.339 177.228 175.900 -0.018 0.000 1.291 126 Y CA -2.164 55.931 58.100 -0.008 0.000 1.348 126 Y CB 0.609 39.043 38.460 -0.042 0.000 1.294 126 Y HN 0.122 nan 8.280 nan 0.000 0.525 127 I N 2.933 123.577 120.570 0.124 0.000 2.315 127 I HA 0.284 4.454 4.170 0.000 0.000 0.291 127 I C -0.321 175.784 176.117 -0.020 0.000 1.006 127 I CA -0.834 60.489 61.300 0.038 0.000 1.265 127 I CB 1.099 39.105 38.000 0.009 0.000 1.387 127 I HN 0.272 nan 8.210 nan 0.000 0.475 128 V N 7.618 127.489 119.914 -0.072 0.000 2.513 128 V HA 0.621 4.741 4.120 0.000 0.000 0.299 128 V C -0.493 175.368 176.094 -0.388 0.000 1.035 128 V CA -0.358 61.806 62.300 -0.228 0.000 0.889 128 V CB 1.827 33.507 31.823 -0.238 0.000 0.988 128 V HN 0.566 nan 8.190 nan 0.000 0.440 129 I N 5.864 126.197 120.570 -0.394 0.000 2.433 129 I HA 0.491 4.661 4.170 0.000 0.000 0.292 129 I C -1.013 174.888 176.117 -0.359 0.000 1.001 129 I CA -0.325 60.796 61.300 -0.298 0.000 1.119 129 I CB 1.901 39.838 38.000 -0.105 0.000 1.289 129 I HN 0.561 nan 8.210 nan 0.000 0.438 130 F N 3.359 123.322 119.950 0.023 0.000 2.427 130 F HA 0.655 5.182 4.527 0.000 0.000 0.346 130 F C 0.820 176.615 175.800 -0.009 0.000 1.120 130 F CA -0.615 57.377 58.000 -0.012 0.000 1.033 130 F CB 1.959 40.912 39.000 -0.079 0.000 1.126 130 F HN 0.422 nan 8.300 nan 0.000 0.462 131 G N 0.224 109.130 108.800 0.178 0.000 2.473 131 G HA2 0.490 4.450 3.960 0.000 0.000 0.321 131 G HA3 0.490 4.450 3.960 0.000 0.000 0.321 131 G C 0.399 175.364 174.900 0.108 0.000 1.200 131 G CA -0.550 44.632 45.100 0.137 0.000 0.963 131 G HN 1.115 nan 8.290 nan 0.000 0.483 132 G N -0.733 108.135 108.800 0.112 0.000 2.143 132 G HA2 0.135 4.095 3.960 0.000 0.000 0.248 132 G HA3 0.135 4.095 3.960 0.000 0.000 0.248 132 G C 1.580 176.492 174.900 0.021 0.000 0.991 132 G CA 0.878 46.033 45.100 0.091 0.000 0.689 132 G HN 2.510 nan 8.290 nan 0.000 0.522 133 G N 0.269 109.076 108.800 0.012 0.000 2.693 133 G HA2 -0.515 3.445 3.960 0.000 0.000 0.354 133 G HA3 -0.515 3.445 3.960 0.000 0.000 0.354 133 G C 1.146 175.982 174.900 -0.107 0.000 1.207 133 G CA 1.486 46.565 45.100 -0.035 0.000 0.958 133 G HN 1.198 nan 8.290 nan 0.000 0.560 134 N N 0.931 119.587 118.700 -0.072 0.000 2.414 134 N HA 0.247 4.987 4.740 0.000 0.000 0.177 134 N C 1.833 177.306 175.510 -0.062 0.000 1.062 134 N CA 1.286 54.290 53.050 -0.077 0.000 0.890 134 N CB 0.311 38.798 38.487 -0.000 0.000 1.070 134 N HN 1.549 nan 8.380 nan 0.000 0.454 135 G N 0.652 109.426 108.800 -0.044 0.000 2.241 135 G HA2 -0.212 3.748 3.960 0.000 0.000 0.244 135 G HA3 -0.212 3.748 3.960 0.000 0.000 0.244 135 G C -0.055 174.814 174.900 -0.050 0.000 0.998 135 G CA 0.067 45.146 45.100 -0.035 0.000 0.621 135 G HN 0.307 nan 8.290 nan 0.000 0.519 136 Q N 0.976 120.739 119.800 -0.062 0.000 2.212 136 Q HA 0.636 4.976 4.340 0.000 0.000 0.238 136 Q C -2.201 173.694 176.000 -0.175 0.000 0.955 136 Q CA -1.444 54.292 55.803 -0.113 0.000 0.906 136 Q CB 1.625 30.311 28.738 -0.086 0.000 1.215 136 Q HN 0.419 nan 8.270 nan 0.000 0.478 137 P HA 0.418 nan 4.420 nan 0.000 0.292 137 P C -0.564 176.402 177.300 -0.557 0.000 1.304 137 P CA -0.744 62.016 63.100 -0.568 0.000 0.848 137 P CB 0.947 32.072 31.700 -0.959 0.000 1.260 138 F N -4.424 115.510 119.950 -0.026 0.000 2.973 138 F HA -0.200 4.327 4.527 0.000 0.000 0.299 138 F C 0.409 176.174 175.800 -0.058 0.000 0.737 138 F CA -0.080 57.894 58.000 -0.043 0.000 1.151 138 F CB -1.795 37.171 39.000 -0.056 0.000 1.440 138 F HN 0.027 nan 8.300 nan 0.000 0.367 139 V N 0.015 119.958 119.914 0.049 0.000 2.823 139 V HA 0.577 4.697 4.120 0.000 0.000 0.312 139 V C 0.477 176.592 176.094 0.035 0.000 1.072 139 V CA -0.219 62.094 62.300 0.021 0.000 0.937 139 V CB 2.382 34.191 31.823 -0.023 0.000 1.013 139 V HN 0.138 nan 8.190 nan 0.000 0.430 140 T N 2.822 117.406 114.554 0.050 0.000 2.849 140 T HA 0.187 4.537 4.350 0.000 0.000 0.276 140 T C 1.351 176.083 174.700 0.054 0.000 0.971 140 T CA 0.128 62.254 62.100 0.043 0.000 0.949 140 T CB 1.216 70.107 68.868 0.037 0.000 1.093 140 T HN 0.829 nan 8.240 nan 0.000 0.545 141 T N 1.592 116.166 114.554 0.033 0.000 2.788 141 T HA -0.133 4.217 4.350 0.000 0.000 0.268 141 T C 1.444 176.158 174.700 0.022 0.000 1.044 141 T CA 1.311 63.425 62.100 0.023 0.000 1.139 141 T CB -0.403 68.471 68.868 0.009 0.000 0.867 141 T HN 0.554 nan 8.240 nan 0.000 0.454 142 D N 0.642 121.061 120.400 0.032 0.000 2.108 142 D HA -0.155 4.485 4.640 0.000 0.000 0.190 142 D C 1.724 178.037 176.300 0.022 0.000 0.995 142 D CA 1.370 55.386 54.000 0.026 0.000 0.834 142 D CB -0.914 39.911 40.800 0.042 0.000 0.967 142 D HN 0.434 nan 8.370 nan 0.000 0.446 143 Y N 2.329 122.609 120.300 -0.034 0.000 2.040 143 Y HA -0.193 4.357 4.550 0.000 0.000 0.275 143 Y C -0.822 175.035 175.900 -0.073 0.000 1.171 143 Y CA 2.390 60.463 58.100 -0.046 0.000 1.123 143 Y CB -1.271 37.168 38.460 -0.034 0.000 0.963 143 Y HN 0.051 nan 8.280 nan 0.000 0.493 144 P HA -0.195 nan 4.420 nan 0.000 0.218 144 P C 1.828 178.977 177.300 -0.252 0.000 1.148 144 P CA 2.463 65.460 63.100 -0.171 0.000 0.822 144 P CB -0.413 31.249 31.700 -0.062 0.000 0.784 145 S N -0.237 115.363 115.700 -0.166 0.000 2.383 145 S HA -0.123 4.347 4.470 0.000 0.000 0.227 145 S C 2.095 176.588 174.600 -0.177 0.000 1.026 145 S CA 1.421 59.538 58.200 -0.137 0.000 0.981 145 S CB -1.812 61.353 63.200 -0.059 0.000 0.818 145 S HN 0.118 nan 8.310 nan 0.000 0.472 146 V N 1.653 121.432 119.914 -0.224 0.000 2.548 146 V HA -0.120 4.000 4.120 0.000 0.000 0.249 146 V C 2.584 178.478 176.094 -0.333 0.000 1.055 146 V CA 2.172 64.328 62.300 -0.240 0.000 1.065 146 V CB -0.922 30.777 31.823 -0.205 0.000 0.681 146 V HN 0.723 nan 8.190 nan 0.000 0.462 147 Q N -0.211 119.304 119.800 -0.476 0.000 2.079 147 Q HA -0.196 4.144 4.340 0.000 0.000 0.200 147 Q C 2.407 178.194 176.000 -0.355 0.000 0.974 147 Q CA 1.701 57.220 55.803 -0.472 0.000 0.840 147 Q CB -0.240 28.172 28.738 -0.543 0.000 0.898 147 Q HN 0.554 nan 8.270 nan 0.000 0.430 148 R N 0.172 120.450 120.500 -0.369 0.000 2.092 148 R HA -0.043 4.297 4.340 0.000 0.000 0.231 148 R C 2.294 178.445 176.300 -0.248 0.000 1.119 148 R CA 1.014 56.862 56.100 -0.419 0.000 0.970 148 R CB -0.673 29.201 30.300 -0.710 0.000 0.864 148 R HN 0.414 nan 8.270 nan 0.000 0.440 149 A N 1.613 124.324 122.820 -0.181 0.000 1.865 149 A HA -0.169 4.151 4.320 0.000 0.000 0.217 149 A C 2.271 179.800 177.584 -0.092 0.000 1.191 149 A CA 1.442 53.424 52.037 -0.091 0.000 0.623 149 A CB -0.546 18.404 19.000 -0.084 0.000 0.826 149 A HN 0.187 nan 8.150 nan 0.000 0.444 150 I N -0.845 119.634 120.570 -0.152 0.000 2.252 150 I HA -0.214 3.956 4.170 0.000 0.000 0.245 150 I C 2.438 178.475 176.117 -0.132 0.000 1.102 150 I CA 1.405 62.612 61.300 -0.155 0.000 1.385 150 I CB -0.437 37.387 38.000 -0.293 0.000 1.064 150 I HN 0.390 nan 8.210 nan 0.000 0.414 151 E N 0.157 120.263 120.200 -0.156 0.000 2.209 151 E HA -0.257 4.093 4.350 0.000 0.000 0.196 151 E C 1.745 178.331 176.600 -0.023 0.000 0.993 151 E CA 1.281 57.626 56.400 -0.092 0.000 0.819 151 E CB -0.010 29.639 29.700 -0.086 0.000 0.745 151 E HN 0.278 nan 8.360 nan 0.000 0.477 152 M N 0.325 119.919 119.600 -0.010 0.000 2.431 152 M HA 0.091 4.571 4.480 0.000 0.000 0.237 152 M C -0.527 175.794 176.300 0.035 0.000 1.130 152 M CA 0.232 55.562 55.300 0.050 0.000 1.002 152 M CB 0.300 32.967 32.600 0.111 0.000 1.524 152 M HN -0.115 nan 8.290 nan 0.000 0.482 153 N N -0.305 118.402 118.700 0.012 0.000 2.740 153 N HA -0.146 4.594 4.740 0.000 0.000 0.248 153 N C -0.764 174.761 175.510 0.025 0.000 1.062 153 N CA 0.764 53.827 53.050 0.020 0.000 0.704 153 N CB -1.986 36.516 38.487 0.024 0.000 0.968 153 N HN 0.304 nan 8.380 nan 0.000 0.547 154 S N 0.019 115.728 115.700 0.014 0.000 2.576 154 S HA 0.110 4.581 4.470 0.000 0.000 0.276 154 S C 1.170 175.766 174.600 -0.006 0.000 1.339 154 S CA -0.559 57.645 58.200 0.006 0.000 1.039 154 S CB 1.144 64.340 63.200 -0.007 0.000 0.902 154 S HN 0.133 nan 8.310 nan 0.000 0.516 155 D N 0.881 121.266 120.400 -0.026 0.000 2.249 155 D HA 0.315 4.955 4.640 0.000 0.000 0.205 155 D C 0.498 176.677 176.300 -0.202 0.000 0.962 155 D CA 0.730 54.714 54.000 -0.027 0.000 0.860 155 D CB 0.229 41.090 40.800 0.101 0.000 0.955 155 D HN 0.591 nan 8.370 nan 0.000 0.505 156 A N -0.424 122.205 122.820 -0.318 0.000 2.586 156 A HA 0.596 4.916 4.320 0.000 0.000 0.290 156 A C -1.707 175.786 177.584 -0.151 0.000 1.086 156 A CA -0.639 51.191 52.037 -0.344 0.000 0.665 156 A CB 1.095 19.554 19.000 -0.900 0.000 1.279 156 A HN 0.036 nan 8.150 nan 0.000 0.423 157 I N 0.925 121.473 120.570 -0.035 0.000 2.436 157 I HA 0.564 4.734 4.170 0.000 0.000 0.289 157 I C -1.650 174.549 176.117 0.137 0.000 1.010 157 I CA -1.153 60.166 61.300 0.032 0.000 1.098 157 I CB 1.211 39.220 38.000 0.015 0.000 1.266 157 I HN 0.564 nan 8.210 nan 0.000 0.434 158 L N 8.349 129.682 121.223 0.183 0.000 2.264 158 L HA 0.371 4.711 4.340 0.000 0.000 0.287 158 L C -0.054 176.974 176.870 0.262 0.000 1.039 158 L CA -0.679 54.389 54.840 0.379 0.000 0.829 158 L CB 1.361 43.681 42.059 0.435 0.000 1.211 158 L HN 0.416 nan 8.230 nan 0.000 0.427 159 V N 3.163 123.167 119.914 0.150 0.000 2.304 159 V HA 0.625 4.745 4.120 0.000 0.000 0.262 159 V C 0.666 176.538 176.094 -0.369 0.000 1.061 159 V CA -0.443 61.821 62.300 -0.060 0.000 0.872 159 V CB 0.779 32.588 31.823 -0.024 0.000 1.077 159 V HN 0.776 nan 8.190 nan 0.000 0.480 160 A N 6.666 129.218 122.820 -0.447 0.000 2.451 160 A HA 0.614 4.934 4.320 0.000 0.000 0.266 160 A C 0.253 177.604 177.584 -0.388 0.000 1.119 160 A CA -0.168 51.451 52.037 -0.697 0.000 0.786 160 A CB 0.126 18.860 19.000 -0.443 0.000 1.061 160 A HN 0.794 nan 8.150 nan 0.000 0.503 161 K N 1.240 121.436 120.400 -0.340 0.000 2.168 161 K HA 0.484 4.804 4.320 0.000 0.000 0.239 161 K C -0.055 176.553 176.600 0.013 0.000 0.999 161 K CA -0.444 55.775 56.287 -0.114 0.000 0.900 161 K CB 0.934 33.396 32.500 -0.063 0.000 1.111 161 K HN 0.776 nan 8.250 nan 0.000 0.452 162 Q N -0.327 119.498 119.800 0.041 0.000 2.312 162 Q HA 0.382 4.722 4.340 0.000 0.000 0.263 162 Q C 0.688 176.732 176.000 0.074 0.000 0.995 162 Q CA -0.285 55.567 55.803 0.081 0.000 0.853 162 Q CB 1.731 30.507 28.738 0.062 0.000 1.300 162 Q HN 0.788 nan 8.270 nan 0.000 0.448 163 G N 1.573 110.423 108.800 0.082 0.000 2.650 163 G HA2 -0.337 3.623 3.960 0.000 0.000 0.245 163 G HA3 -0.337 3.623 3.960 0.000 0.000 0.245 163 G C 0.327 175.283 174.900 0.094 0.000 1.044 163 G CA 0.771 45.913 45.100 0.070 0.000 0.669 163 G HN 0.565 nan 8.290 nan 0.000 0.548 164 V N 1.497 121.478 119.914 0.112 0.000 2.385 164 V HA 0.492 4.612 4.120 0.000 0.000 0.269 164 V C 1.021 177.249 176.094 0.223 0.000 1.043 164 V CA 0.340 62.746 62.300 0.177 0.000 0.906 164 V CB 1.355 33.288 31.823 0.183 0.000 0.995 164 V HN 0.288 nan 8.190 nan 0.000 0.467 165 D N 4.572 125.153 120.400 0.302 0.000 2.348 165 D HA 0.169 4.809 4.640 0.000 0.000 0.216 165 D C 0.690 177.097 176.300 0.178 0.000 0.970 165 D CA 1.376 55.529 54.000 0.254 0.000 0.889 165 D CB 0.752 41.709 40.800 0.262 0.000 0.912 165 D HN 0.889 nan 8.370 nan 0.000 0.524 166 G N -0.983 107.889 108.800 0.121 0.000 2.399 166 G HA2 0.154 4.115 3.960 0.000 0.000 0.256 166 G HA3 0.154 4.115 3.960 0.000 0.000 0.256 166 G C -1.625 173.216 174.900 -0.097 0.000 1.236 166 G CA -0.549 44.541 45.100 -0.016 0.000 0.914 166 G HN -0.044 nan 8.290 nan 0.000 0.482 167 V N 1.204 121.026 119.914 -0.154 0.000 2.398 167 V HA 0.669 4.790 4.120 0.000 0.000 0.286 167 V C -0.619 175.427 176.094 -0.080 0.000 1.026 167 V CA -0.315 61.976 62.300 -0.015 0.000 0.868 167 V CB 0.657 32.514 31.823 0.056 0.000 0.982 167 V HN 0.471 nan 8.190 nan 0.000 0.443 168 F N 1.799 121.883 119.950 0.224 0.000 2.457 168 F HA 0.391 4.918 4.527 0.000 0.000 0.330 168 F C 1.877 177.808 175.800 0.217 0.000 1.069 168 F CA -0.326 57.766 58.000 0.154 0.000 1.009 168 F CB 1.202 40.246 39.000 0.074 0.000 1.276 168 F HN 0.600 nan 8.300 nan 0.000 0.492 169 T N -2.085 112.614 114.554 0.241 0.000 2.674 169 T HA -0.045 4.305 4.350 0.000 0.000 0.265 169 T C 0.457 175.284 174.700 0.211 0.000 1.039 169 T CA 1.175 63.387 62.100 0.186 0.000 1.150 169 T CB -0.489 68.390 68.868 0.018 0.000 0.864 169 T HN 0.499 nan 8.240 nan 0.000 0.427 170 S N 0.972 116.780 115.700 0.181 0.000 2.575 170 S HA 0.437 4.907 4.470 0.000 0.000 0.278 170 S C -1.736 172.943 174.600 0.130 0.000 1.139 170 S CA -1.207 57.075 58.200 0.137 0.000 0.954 170 S CB 1.668 64.915 63.200 0.079 0.000 1.054 170 S HN 0.148 nan 8.310 nan 0.000 0.483 171 D N 4.912 125.392 120.400 0.133 0.000 2.554 171 D HA 0.091 4.731 4.640 0.000 0.000 0.251 171 D C -1.217 175.091 176.300 0.014 0.000 1.213 171 D CA -1.059 52.995 54.000 0.089 0.000 0.900 171 D CB 0.437 41.303 40.800 0.111 0.000 1.135 171 D HN 0.372 nan 8.370 nan 0.000 0.522 172 P HA -0.200 nan 4.420 nan 0.000 0.229 172 P C 0.881 178.095 177.300 -0.143 0.000 1.147 172 P CA 0.766 63.718 63.100 -0.245 0.000 0.766 172 P CB 0.290 31.655 31.700 -0.558 0.000 0.775 173 K N -1.220 119.121 120.400 -0.098 0.000 2.525 173 K HA -0.071 4.249 4.320 0.000 0.000 0.192 173 K C 1.013 177.386 176.600 -0.379 0.000 1.029 173 K CA 0.633 56.795 56.287 -0.207 0.000 1.029 173 K CB 0.084 32.465 32.500 -0.197 0.000 0.814 173 K HN 0.499 nan 8.250 nan 0.000 0.503 174 H N -3.256 115.784 119.070 -0.050 0.000 1.813 174 H HA -0.021 4.535 4.556 0.000 0.000 0.130 174 H C 0.514 175.818 175.328 -0.040 0.000 1.170 174 H CA -0.613 55.413 56.048 -0.036 0.000 1.074 174 H CB -0.248 29.501 29.762 -0.021 0.000 0.605 174 H HN -0.006 nan 8.280 nan 0.000 0.260 175 N N 3.657 122.439 118.700 0.138 0.000 2.864 175 N HA -0.090 4.650 4.740 0.000 0.000 0.246 175 N C 0.454 175.970 175.510 0.010 0.000 1.569 175 N CA 0.484 53.563 53.050 0.047 0.000 0.983 175 N CB -0.039 38.468 38.487 0.034 0.000 1.365 175 N HN 0.372 nan 8.380 nan 0.000 0.545 176 K N -0.526 119.876 120.400 0.003 0.000 2.440 176 K HA -0.301 4.019 4.320 0.000 0.000 0.196 176 K C 0.867 177.453 176.600 -0.024 0.000 0.753 176 K CA 2.433 58.710 56.287 -0.017 0.000 1.072 176 K CB -1.065 31.432 32.500 -0.005 0.000 1.177 176 K HN 0.414 nan 8.250 nan 0.000 0.608 177 S N 0.745 116.440 115.700 -0.007 0.000 3.513 177 S HA 0.557 5.027 4.470 0.000 0.000 0.209 177 S C -0.089 174.518 174.600 0.011 0.000 1.446 177 S CA -0.461 57.739 58.200 0.000 0.000 1.150 177 S CB 0.593 63.795 63.200 0.004 0.000 1.266 177 S HN 0.449 nan 8.310 nan 0.000 0.502 178 A N 2.424 125.249 122.820 0.008 0.000 2.293 178 A HA 0.685 5.005 4.320 0.000 0.000 0.302 178 A C 0.226 177.885 177.584 0.125 0.000 1.119 178 A CA -0.864 51.205 52.037 0.054 0.000 0.823 178 A CB 0.713 19.730 19.000 0.028 0.000 1.097 178 A HN 0.668 nan 8.150 nan 0.000 0.491 179 K N 1.542 122.031 120.400 0.149 0.000 2.328 179 K HA 0.565 4.885 4.320 0.000 0.000 0.246 179 K C -0.941 175.709 176.600 0.082 0.000 0.955 179 K CA -0.643 55.722 56.287 0.131 0.000 0.817 179 K CB 2.063 34.540 32.500 -0.038 0.000 1.208 179 K HN 0.748 nan 8.250 nan 0.000 0.432 180 M N 2.253 121.820 119.600 -0.056 0.000 2.264 180 M HA 0.263 4.743 4.480 0.000 0.000 0.352 180 M C -1.324 174.783 176.300 -0.322 0.000 1.173 180 M CA -0.693 54.286 55.300 -0.535 0.000 1.075 180 M CB 0.651 32.785 32.600 -0.777 0.000 1.621 180 M HN 0.522 nan 8.290 nan 0.000 0.457 181 Y N 2.799 122.972 120.300 -0.211 0.000 2.377 181 Y HA 0.125 4.675 4.550 0.000 0.000 0.330 181 Y C 1.024 176.870 175.900 -0.089 0.000 1.108 181 Y CA -0.047 57.989 58.100 -0.107 0.000 1.308 181 Y CB 0.589 38.995 38.460 -0.089 0.000 1.216 181 Y HN 0.697 nan 8.280 nan 0.000 0.518 182 R N 1.813 122.366 120.500 0.088 0.000 2.100 182 R HA 0.125 4.465 4.340 0.000 0.000 0.220 182 R C -0.486 175.841 176.300 0.046 0.000 1.091 182 R CA 1.316 57.444 56.100 0.047 0.000 0.986 182 R CB 0.247 30.540 30.300 -0.011 0.000 0.888 182 R HN 0.588 nan 8.270 nan 0.000 0.444 183 K N -0.299 120.135 120.400 0.055 0.000 2.469 183 K HA 0.394 4.715 4.320 0.000 0.000 0.254 183 K C -1.893 174.695 176.600 -0.020 0.000 0.939 183 K CA -1.105 55.179 56.287 -0.003 0.000 0.812 183 K CB 2.050 34.525 32.500 -0.042 0.000 1.301 183 K HN -0.080 nan 8.250 nan 0.000 0.433 184 L N 2.418 123.551 121.223 -0.149 0.000 2.476 184 L HA 0.385 4.725 4.340 0.000 0.000 0.269 184 L C -1.169 175.529 176.870 -0.287 0.000 0.965 184 L CA -0.447 54.217 54.840 -0.293 0.000 0.845 184 L CB 1.565 43.394 42.059 -0.383 0.000 1.259 184 L HN 0.604 nan 8.230 nan 0.000 0.403 185 N N 2.421 120.971 118.700 -0.250 0.000 2.513 185 N HA 0.250 4.990 4.740 0.000 0.000 0.274 185 N C 0.347 175.744 175.510 -0.189 0.000 1.189 185 N CA -0.050 52.850 53.050 -0.251 0.000 0.975 185 N CB 0.850 39.257 38.487 -0.133 0.000 1.157 185 N HN 0.451 nan 8.380 nan 0.000 0.465 186 Y N 1.127 121.392 120.300 -0.057 0.000 2.044 186 Y HA -0.199 4.351 4.550 0.000 0.000 0.264 186 Y C 2.027 177.901 175.900 -0.045 0.000 1.111 186 Y CA 1.203 59.275 58.100 -0.047 0.000 1.088 186 Y CB -0.839 37.606 38.460 -0.026 0.000 0.981 186 Y HN 0.574 nan 8.280 nan 0.000 0.478 187 N N 0.441 119.245 118.700 0.173 0.000 2.165 187 N HA -0.235 4.506 4.740 0.000 0.000 0.198 187 N C 1.228 176.757 175.510 0.032 0.000 0.999 187 N CA 1.953 55.050 53.050 0.078 0.000 0.893 187 N CB -0.634 37.890 38.487 0.063 0.000 1.025 187 N HN 0.461 nan 8.380 nan 0.000 0.456 188 D N 0.048 120.449 120.400 0.002 0.000 2.149 188 D HA -0.060 4.580 4.640 0.000 0.000 0.201 188 D C 1.997 178.271 176.300 -0.043 0.000 0.972 188 D CA 0.252 54.235 54.000 -0.029 0.000 0.835 188 D CB -0.369 40.391 40.800 -0.066 0.000 0.966 188 D HN 0.071 nan 8.370 nan 0.000 0.476 189 V N 0.305 120.189 119.914 -0.050 0.000 2.407 189 V HA -0.159 3.961 4.120 0.000 0.000 0.248 189 V C 2.159 178.250 176.094 -0.004 0.000 1.055 189 V CA 1.689 63.959 62.300 -0.050 0.000 1.049 189 V CB -0.092 31.708 31.823 -0.038 0.000 0.662 189 V HN 0.142 nan 8.190 nan 0.000 0.455 190 V N -0.046 119.878 119.914 0.017 0.000 2.407 190 V HA -0.149 3.971 4.120 0.000 0.000 0.245 190 V C 2.610 178.713 176.094 0.015 0.000 1.041 190 V CA 2.269 64.581 62.300 0.020 0.000 1.040 190 V CB -0.560 31.279 31.823 0.026 0.000 0.671 190 V HN 0.599 nan 8.190 nan 0.000 0.455 191 R N 0.322 120.830 120.500 0.014 0.000 2.103 191 R HA -0.151 4.189 4.340 0.000 0.000 0.234 191 R C 2.072 178.383 176.300 0.017 0.000 1.132 191 R CA 2.352 58.460 56.100 0.015 0.000 0.925 191 R CB -0.407 29.902 30.300 0.014 0.000 0.842 191 R HN 0.697 nan 8.270 nan 0.000 0.430 192 Q N 1.484 121.295 119.800 0.019 0.000 2.265 192 Q HA 0.024 4.364 4.340 0.000 0.000 0.217 192 Q C -0.525 175.493 176.000 0.031 0.000 0.916 192 Q CA -0.017 55.805 55.803 0.031 0.000 0.948 192 Q CB -0.460 28.307 28.738 0.048 0.000 1.020 192 Q HN 0.290 nan 8.270 nan 0.000 0.462 193 N N 1.571 120.284 118.700 0.023 0.000 2.726 193 N HA -0.218 4.522 4.740 0.000 0.000 0.287 193 N C -1.287 174.241 175.510 0.031 0.000 1.052 193 N CA 0.411 53.475 53.050 0.023 0.000 0.805 193 N CB -0.884 37.615 38.487 0.020 0.000 0.944 193 N HN 0.424 nan 8.380 nan 0.000 0.574 194 I N 1.161 121.748 120.570 0.028 0.000 2.396 194 I HA 0.105 4.275 4.170 0.000 0.000 0.292 194 I C 0.464 176.604 176.117 0.038 0.000 0.999 194 I CA -0.569 60.754 61.300 0.039 0.000 1.310 194 I CB 1.352 39.364 38.000 0.020 0.000 1.404 194 I HN 0.403 nan 8.210 nan 0.000 0.496 195 Q N 5.130 124.961 119.800 0.052 0.000 2.626 195 Q HA 0.304 4.644 4.340 0.000 0.000 0.239 195 Q C 0.060 176.091 176.000 0.053 0.000 1.101 195 Q CA -0.225 55.606 55.803 0.046 0.000 0.918 195 Q CB 1.524 30.288 28.738 0.043 0.000 1.151 195 Q HN 0.582 nan 8.270 nan 0.000 0.531 196 V N 0.945 120.887 119.914 0.045 0.000 2.948 196 V HA 0.278 4.398 4.120 0.000 0.000 0.234 196 V C 0.254 176.369 176.094 0.034 0.000 1.205 196 V CA 0.549 62.877 62.300 0.046 0.000 1.234 196 V CB 0.659 32.506 31.823 0.040 0.000 1.020 196 V HN 0.698 nan 8.190 nan 0.000 0.491 197 M N -0.992 118.628 119.600 0.033 0.000 2.575 197 M HA 0.576 5.056 4.480 0.000 0.000 0.284 197 M C -1.628 174.695 176.300 0.038 0.000 1.253 197 M CA -0.668 54.651 55.300 0.032 0.000 0.861 197 M CB 2.259 34.877 32.600 0.031 0.000 1.733 197 M HN 0.002 nan 8.290 nan 0.000 0.462 198 D N 2.705 123.131 120.400 0.043 0.000 2.749 198 D HA -0.092 4.548 4.640 0.000 0.000 0.222 198 D C 0.694 177.025 176.300 0.051 0.000 1.131 198 D CA 0.885 54.915 54.000 0.050 0.000 0.845 198 D CB 0.928 41.775 40.800 0.079 0.000 1.196 198 D HN 0.720 nan 8.370 nan 0.000 0.503 199 Q N 1.793 121.615 119.800 0.036 0.000 2.079 199 Q HA -0.167 4.173 4.340 0.000 0.000 0.200 199 Q C 2.026 178.054 176.000 0.047 0.000 0.974 199 Q CA 1.542 57.364 55.803 0.032 0.000 0.840 199 Q CB -0.068 28.680 28.738 0.016 0.000 0.898 199 Q HN 0.618 nan 8.270 nan 0.000 0.430 200 A N 1.151 124.003 122.820 0.054 0.000 1.908 200 A HA -0.192 4.128 4.320 0.000 0.000 0.218 200 A C 2.270 180.014 177.584 0.267 0.000 1.181 200 A CA 1.786 53.883 52.037 0.099 0.000 0.627 200 A CB -0.773 18.208 19.000 -0.032 0.000 0.818 200 A HN 0.417 nan 8.150 nan 0.000 0.445 201 A N -0.532 122.444 122.820 0.261 0.000 1.873 201 A HA 0.016 4.336 4.320 0.000 0.000 0.215 201 A C 2.159 179.766 177.584 0.039 0.000 1.186 201 A CA 1.358 53.493 52.037 0.163 0.000 0.616 201 A CB -0.579 18.480 19.000 0.098 0.000 0.823 201 A HN 0.462 nan 8.150 nan 0.000 0.442 202 L N -0.730 120.516 121.223 0.039 0.000 1.971 202 L HA -0.207 4.133 4.340 0.000 0.000 0.215 202 L C 2.502 179.321 176.870 -0.085 0.000 1.072 202 L CA 2.050 56.891 54.840 0.000 0.000 0.758 202 L CB -0.823 41.257 42.059 0.034 0.000 0.889 202 L HN 0.329 nan 8.230 nan 0.000 0.433 203 L N -0.403 120.800 121.223 -0.033 0.000 1.990 203 L HA -0.292 4.048 4.340 0.000 0.000 0.213 203 L C 2.584 179.411 176.870 -0.071 0.000 1.072 203 L CA 1.628 56.437 54.840 -0.052 0.000 0.755 203 L CB -1.085 40.980 42.059 0.012 0.000 0.889 203 L HN 0.249 nan 8.230 nan 0.000 0.432 204 L N -1.281 119.945 121.223 0.005 0.000 1.989 204 L HA -0.289 4.051 4.340 0.000 0.000 0.211 204 L C 2.572 179.433 176.870 -0.016 0.000 1.071 204 L CA 1.707 56.569 54.840 0.037 0.000 0.749 204 L CB -0.498 41.547 42.059 -0.023 0.000 0.890 204 L HN 0.355 nan 8.230 nan 0.000 0.431 205 A N -0.086 122.661 122.820 -0.122 0.000 1.873 205 A HA -0.299 4.022 4.320 0.000 0.000 0.218 205 A C 2.406 179.776 177.584 -0.357 0.000 1.193 205 A CA 2.057 53.999 52.037 -0.158 0.000 0.629 205 A CB -0.790 18.134 19.000 -0.128 0.000 0.826 205 A HN 0.468 nan 8.150 nan 0.000 0.447 206 R N -0.141 119.904 120.500 -0.759 0.000 2.083 206 R HA -0.192 4.149 4.340 0.000 0.000 0.237 206 R C 1.308 177.371 176.300 -0.395 0.000 1.137 206 R CA 2.219 57.616 56.100 -1.171 0.000 0.951 206 R CB -0.775 28.899 30.300 -1.044 0.000 0.851 206 R HN 0.463 nan 8.270 nan 0.000 0.434 207 D N -0.505 119.770 120.400 -0.208 0.000 2.178 207 D HA -0.155 4.485 4.640 0.000 0.000 0.201 207 D C 1.155 177.297 176.300 -0.263 0.000 0.980 207 D CA 1.275 55.180 54.000 -0.159 0.000 0.842 207 D CB -0.176 40.581 40.800 -0.071 0.000 0.948 207 D HN 0.379 nan 8.370 nan 0.000 0.472 208 Y N -0.220 120.017 120.300 -0.106 0.000 2.458 208 Y HA 0.165 4.715 4.550 0.000 0.000 0.256 208 Y C 0.594 176.473 175.900 -0.035 0.000 1.159 208 Y CA -0.321 57.743 58.100 -0.061 0.000 1.261 208 Y CB 0.336 38.757 38.460 -0.065 0.000 1.119 208 Y HN -0.186 nan 8.280 nan 0.000 0.524 209 N N 0.862 119.589 118.700 0.046 0.000 2.776 209 N HA -0.209 4.531 4.740 0.000 0.000 0.249 209 N C -0.637 174.959 175.510 0.143 0.000 1.111 209 N CA 0.371 53.489 53.050 0.113 0.000 0.711 209 N CB -1.135 37.408 38.487 0.093 0.000 1.065 209 N HN 0.282 nan 8.380 nan 0.000 0.556 210 L N 1.704 122.993 121.223 0.110 0.000 2.313 210 L HA 0.355 4.695 4.340 0.000 0.000 0.282 210 L C -1.870 175.090 176.870 0.150 0.000 1.092 210 L CA -0.818 54.074 54.840 0.087 0.000 0.831 210 L CB 0.970 43.044 42.059 0.025 0.000 1.159 210 L HN -0.085 nan 8.230 nan 0.000 0.442 211 P HA 0.327 nan 4.420 nan 0.000 0.281 211 P C -1.396 175.915 177.300 0.018 0.000 1.249 211 P CA -0.490 62.656 63.100 0.076 0.000 0.810 211 P CB 1.638 33.362 31.700 0.039 0.000 1.008 212 A N 2.170 124.975 122.820 -0.026 0.000 2.386 212 A HA 0.641 4.961 4.320 0.000 0.000 0.311 212 A C -0.918 176.603 177.584 -0.104 0.000 1.068 212 A CA -0.533 51.504 52.037 -0.001 0.000 0.743 212 A CB 1.057 20.094 19.000 0.062 0.000 1.258 212 A HN 0.593 nan 8.150 nan 0.000 0.429 213 H N 1.111 120.279 119.070 0.163 0.000 2.547 213 H HA 0.478 5.034 4.556 0.000 0.000 0.342 213 H C -1.212 174.290 175.328 0.290 0.000 1.048 213 H CA -0.347 55.854 56.048 0.255 0.000 1.204 213 H CB 1.862 31.820 29.762 0.326 0.000 1.493 213 H HN 0.372 nan 8.280 nan 0.000 0.511 214 V N 6.087 126.186 119.914 0.307 0.000 2.417 214 V HA 0.376 4.496 4.120 0.000 0.000 0.291 214 V C -0.378 175.856 176.094 0.234 0.000 1.024 214 V CA -0.600 61.781 62.300 0.135 0.000 0.861 214 V CB 0.497 32.358 31.823 0.063 0.000 0.985 214 V HN 0.629 nan 8.190 nan 0.000 0.436 215 F N 1.837 121.878 119.950 0.153 0.000 2.831 215 F HA 0.612 5.139 4.527 0.000 0.000 0.318 215 F C -0.757 175.148 175.800 0.174 0.000 1.174 215 F CA -1.356 56.737 58.000 0.155 0.000 0.918 215 F CB 1.556 40.650 39.000 0.157 0.000 1.364 215 F HN 0.235 nan 8.300 nan 0.000 0.475 216 N N 1.374 120.321 118.700 0.410 0.000 2.415 216 N HA 0.156 4.896 4.740 0.000 0.000 0.246 216 N C -0.017 175.777 175.510 0.473 0.000 1.078 216 N CA -0.476 52.759 53.050 0.308 0.000 0.942 216 N CB 0.262 38.895 38.487 0.243 0.000 1.140 216 N HN 0.727 nan 8.380 nan 0.000 0.501 217 F N 2.568 122.646 119.950 0.213 0.000 2.325 217 F HA 0.000 4.527 4.527 0.000 0.000 0.299 217 F C 1.249 177.262 175.800 0.354 0.000 1.090 217 F CA 0.923 59.125 58.000 0.337 0.000 1.392 217 F CB 0.384 39.496 39.000 0.187 0.000 1.053 217 F HN 0.410 nan 8.300 nan 0.000 0.521 218 D N 0.396 120.982 120.400 0.310 0.000 2.392 218 D HA -0.084 4.556 4.640 0.000 0.000 0.228 218 D C 0.460 176.764 176.300 0.006 0.000 1.003 218 D CA 0.695 54.752 54.000 0.095 0.000 0.917 218 D CB -0.228 40.614 40.800 0.071 0.000 0.890 218 D HN 0.285 nan 8.370 nan 0.000 0.532 219 E N 1.226 121.488 120.200 0.104 0.000 2.092 219 E HA 0.220 4.570 4.350 0.000 0.000 0.271 219 E C -2.435 174.212 176.600 0.078 0.000 0.919 219 E CA -2.339 54.105 56.400 0.073 0.000 0.760 219 E CB 1.789 31.547 29.700 0.097 0.000 1.106 219 E HN -0.025 nan 8.360 nan 0.000 0.408 220 P HA -0.004 nan 4.420 nan 0.000 0.265 220 P C 0.856 178.159 177.300 0.005 0.000 1.187 220 P CA 0.851 63.999 63.100 0.080 0.000 0.766 220 P CB 0.693 32.441 31.700 0.081 0.000 0.820 221 G N 1.689 110.462 108.800 -0.045 0.000 2.498 221 G HA2 -0.371 3.589 3.960 0.000 0.000 0.229 221 G HA3 -0.371 3.589 3.960 0.000 0.000 0.229 221 G C 1.132 175.979 174.900 -0.088 0.000 1.156 221 G CA 0.401 45.465 45.100 -0.060 0.000 0.680 221 G HN 0.566 nan 8.290 nan 0.000 0.512 222 V N 1.552 121.423 119.914 -0.071 0.000 2.527 222 V HA -0.108 4.012 4.120 0.000 0.000 0.255 222 V C 2.317 178.232 176.094 -0.298 0.000 1.081 222 V CA 3.278 65.508 62.300 -0.115 0.000 1.092 222 V CB -0.276 31.540 31.823 -0.013 0.000 0.673 222 V HN 0.667 nan 8.190 nan 0.000 0.470 223 M N -0.764 118.643 119.600 -0.322 0.000 2.349 223 M HA -0.043 4.437 4.480 0.000 0.000 0.266 223 M C 2.341 178.484 176.300 -0.263 0.000 1.076 223 M CA 1.706 56.741 55.300 -0.441 0.000 1.126 223 M CB -0.118 32.362 32.600 -0.199 0.000 1.392 223 M HN 0.361 nan 8.290 nan 0.000 0.440 224 R N -0.246 120.148 120.500 -0.176 0.000 2.075 224 R HA -0.018 4.322 4.340 0.000 0.000 0.226 224 R C 2.144 178.364 176.300 -0.134 0.000 1.114 224 R CA 1.021 57.048 56.100 -0.122 0.000 0.972 224 R CB 0.037 30.282 30.300 -0.091 0.000 0.869 224 R HN 0.337 nan 8.270 nan 0.000 0.437 225 R N 0.235 120.650 120.500 -0.141 0.000 2.105 225 R HA -0.126 4.214 4.340 0.000 0.000 0.239 225 R C 2.276 178.470 176.300 -0.176 0.000 1.135 225 R CA 1.482 57.503 56.100 -0.131 0.000 0.967 225 R CB -0.432 29.806 30.300 -0.104 0.000 0.861 225 R HN 0.293 nan 8.270 nan 0.000 0.442 226 I N 0.332 120.761 120.570 -0.235 0.000 2.142 226 I HA -0.340 3.830 4.170 0.000 0.000 0.240 226 I C 2.473 178.433 176.117 -0.262 0.000 1.078 226 I CA 1.204 62.321 61.300 -0.304 0.000 1.343 226 I CB -0.382 37.334 38.000 -0.473 0.000 1.046 226 I HN 0.213 nan 8.210 nan 0.000 0.405 227 C N 0.550 119.743 119.300 -0.178 0.000 2.422 227 C HA -0.107 4.353 4.460 0.000 0.000 0.279 227 C C 2.541 177.424 174.990 -0.180 0.000 1.305 227 C CA 0.457 59.416 59.018 -0.098 0.000 1.757 227 C CB -1.007 26.724 27.740 -0.014 0.000 1.962 227 C HN 0.454 nan 8.230 nan 0.000 0.499 228 L N 0.507 121.633 121.223 -0.161 0.000 2.622 228 L HA 0.112 4.453 4.340 0.000 0.000 0.233 228 L C 1.985 178.745 176.870 -0.184 0.000 1.156 228 L CA 1.110 55.862 54.840 -0.147 0.000 0.866 228 L CB -0.563 41.430 42.059 -0.110 0.000 0.980 228 L HN 0.621 nan 8.230 nan 0.000 0.448 229 G N -0.486 108.163 108.800 -0.252 0.000 2.194 229 G HA2 -0.237 3.724 3.960 0.000 0.000 0.236 229 G HA3 -0.237 3.724 3.960 0.000 0.000 0.236 229 G C 0.159 174.855 174.900 -0.339 0.000 0.987 229 G CA -0.292 44.631 45.100 -0.295 0.000 0.635 229 G HN 0.405 nan 8.290 nan 0.000 0.520 230 E N 0.651 120.698 120.200 -0.254 0.000 2.404 230 E HA 0.315 4.665 4.350 0.000 0.000 0.261 230 E C -0.119 176.326 176.600 -0.259 0.000 1.074 230 E CA -0.247 56.025 56.400 -0.212 0.000 0.917 230 E CB 0.308 29.945 29.700 -0.105 0.000 0.965 230 E HN 0.372 nan 8.360 nan 0.000 0.433 231 H N 1.455 120.535 119.070 0.018 0.000 2.702 231 H HA 0.248 4.804 4.556 0.000 0.000 0.252 231 H C -0.825 174.539 175.328 0.060 0.000 1.493 231 H CA -0.183 55.897 56.048 0.054 0.000 1.273 231 H CB 0.229 30.024 29.762 0.054 0.000 1.537 231 H HN 0.107 nan 8.280 nan 0.000 0.547 232 V N 1.839 121.839 119.914 0.142 0.000 2.769 232 V HA 0.757 4.877 4.120 0.000 0.000 0.312 232 V C 0.437 176.638 176.094 0.177 0.000 1.061 232 V CA 0.647 63.023 62.300 0.126 0.000 0.931 232 V CB 1.555 33.416 31.823 0.064 0.000 1.010 232 V HN 0.942 nan 8.190 nan 0.000 0.433 233 G N 4.564 113.473 108.800 0.181 0.000 2.645 233 G HA2 -0.161 3.799 3.960 0.000 0.000 0.239 233 G HA3 -0.161 3.799 3.960 0.000 0.000 0.239 233 G C -0.051 174.961 174.900 0.186 0.000 1.331 233 G CA -0.030 45.200 45.100 0.217 0.000 0.890 233 G HN 1.344 nan 8.290 nan 0.000 0.572 234 T N 0.716 115.380 114.554 0.184 0.000 2.824 234 T HA 0.587 4.937 4.350 0.000 0.000 0.280 234 T C 0.097 174.872 174.700 0.126 0.000 0.995 234 T CA -0.376 61.798 62.100 0.124 0.000 1.009 234 T CB 1.283 70.183 68.868 0.053 0.000 0.955 234 T HN 0.657 nan 8.240 nan 0.000 0.452 235 L N 5.255 126.508 121.223 0.051 0.000 2.280 235 L HA 0.560 4.900 4.340 0.000 0.000 0.287 235 L C -0.804 175.975 176.870 -0.151 0.000 1.023 235 L CA -0.782 53.988 54.840 -0.117 0.000 0.819 235 L CB 0.556 42.583 42.059 -0.054 0.000 1.212 235 L HN 0.625 nan 8.230 nan 0.000 0.420 236 I N 5.125 125.583 120.570 -0.185 0.000 2.297 236 I HA 0.307 4.477 4.170 0.000 0.000 0.291 236 I C -0.065 175.843 176.117 -0.348 0.000 1.033 236 I CA -0.237 60.937 61.300 -0.210 0.000 1.253 236 I CB 0.946 38.897 38.000 -0.082 0.000 1.396 236 I HN 0.617 nan 8.210 nan 0.000 0.476 237 N N 3.940 122.302 118.700 -0.563 0.000 3.038 237 N HA 0.268 5.008 4.740 0.000 0.000 0.307 237 N C -0.418 174.536 175.510 -0.926 0.000 1.441 237 N CA -0.408 52.286 53.050 -0.592 0.000 0.772 237 N CB 2.471 40.792 38.487 -0.276 0.000 1.651 237 N HN 0.466 nan 8.380 nan 0.000 0.593 238 D N -0.036 120.088 120.400 -0.460 0.000 2.402 238 D HA 0.137 4.777 4.640 0.000 0.000 0.216 238 D C -0.507 175.723 176.300 -0.117 0.000 1.128 238 D CA -0.077 53.788 54.000 -0.224 0.000 0.833 238 D CB 0.427 41.255 40.800 0.046 0.000 0.971 238 D HN 0.388 nan 8.370 nan 0.000 0.503 239 D N 0.261 120.581 120.400 -0.133 0.000 2.249 239 D HA 0.331 4.971 4.640 0.000 0.000 0.269 239 D C 0.058 176.308 176.300 -0.084 0.000 1.220 239 D CA 0.017 53.970 54.000 -0.078 0.000 1.016 239 D CB 0.509 41.267 40.800 -0.070 0.000 1.133 239 D HN 0.022 nan 8.370 nan 0.000 0.533 240 A N -0.550 122.233 122.820 -0.062 0.000 2.356 240 A HA 0.492 4.813 4.320 0.000 0.000 0.310 240 A C -0.299 177.262 177.584 -0.040 0.000 1.075 240 A CA -0.626 51.381 52.037 -0.049 0.000 0.746 240 A CB 0.841 19.824 19.000 -0.028 0.000 1.221 240 A HN 0.334 nan 8.150 nan 0.000 0.443 241 S N 1.514 117.194 115.700 -0.034 0.000 2.642 241 S HA 0.164 4.634 4.470 0.000 0.000 0.308 241 S C 0.259 174.889 174.600 0.051 0.000 1.255 241 S CA 0.271 58.477 58.200 0.010 0.000 1.057 241 S CB 0.030 63.254 63.200 0.040 0.000 0.785 241 S HN 0.660 nan 8.310 nan 0.000 0.500 242 L N 2.132 123.399 121.223 0.074 0.000 2.777 242 L HA 0.903 5.243 4.340 0.000 0.000 0.241 242 L C -0.890 176.028 176.870 0.081 0.000 1.854 242 L CA -0.769 54.097 54.840 0.044 0.000 2.070 242 L CB 0.735 42.785 42.059 -0.016 0.000 2.441 242 L HN 0.697 nan 8.230 nan 0.000 0.587 243 L N -0.806 120.426 121.223 0.014 0.000 3.349 243 L HA 0.332 4.672 4.340 0.000 0.000 0.265 243 L C -0.968 175.901 176.870 -0.002 0.000 0.964 243 L CA -0.171 54.646 54.840 -0.039 0.000 1.103 243 L CB 1.184 43.188 42.059 -0.093 0.000 1.838 243 L HN 0.240 nan 8.230 nan 0.000 0.527 244 V N 4.202 124.123 119.914 0.011 0.000 3.524 244 V HA 0.172 4.292 4.120 0.000 0.000 0.303 244 V C 0.263 176.458 176.094 0.169 0.000 1.130 244 V CA 0.482 62.846 62.300 0.107 0.000 1.225 244 V CB 0.420 32.280 31.823 0.063 0.000 1.056 244 V HN 0.978 nan 8.190 nan 0.000 0.495 245 H N 0.000 119.066 119.070 -0.007 0.000 2.539 245 H HA 0.000 4.556 4.556 0.000 0.000 0.296 245 H CA 0.000 56.046 56.048 -0.003 0.000 1.023 245 H CB 0.000 29.758 29.762 -0.007 0.000 1.292 245 H HN 0.000 nan 8.280 nan 0.000 0.496