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 3m1r_1_B DATA FIRST_RESID 2 DATA SEQUENCE DKYPFLREAG SSFKDRDVTK XSDLIATWDG QDIKGPALIG VPLSKSSISH DATA SEQUENCE SGASFAPGTI RQALKHSSAY SAELGEHVVS ELLYDLGDID IHVTDIVKSH DATA SEQUENCE HHIFQTXHAL LSDHPDWVPL ILGGDNSISY STIKAIAQTK GTTAVIQFDA DATA SEQUENCE HHDVRNTEDG GPTNGTPFRR LLDEEIIEGQ HLIQLGIREF SNSQAYEAYA DATA SEQUENCE KKHNVNIHTX DXIREKGLIP TIKEILPVVQ DKTDFIFISV DXDVLDQSHA DATA SEQUENCE PGCPAIGPGG LYTDELLEAV KYIAQQPNVA GIEIVEVDPT LDFRDXTSRA DATA SEQUENCE AAHVLLHALK GXKLSP 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 D HA 0.000 nan 4.640 nan 0.000 0.175 2 D C 0.000 176.238 176.300 -0.103 0.000 2.045 2 D CA 0.000 53.974 54.000 -0.043 0.000 0.868 2 D CB 0.000 40.767 40.800 -0.055 0.000 0.688 3 K N 0.303 120.610 120.400 -0.156 0.000 2.281 3 K HA -0.109 4.212 4.320 0.001 0.000 0.203 3 K C -0.297 175.947 176.600 -0.594 0.000 1.046 3 K CA 1.134 57.182 56.287 -0.400 0.000 0.938 3 K CB 0.061 32.239 32.500 -0.536 0.000 0.737 3 K HN 0.102 nan 8.250 nan 0.000 0.458 4 Y N -0.049 120.215 120.300 -0.060 0.000 2.805 4 Y HA 0.262 4.812 4.550 0.001 0.000 0.339 4 Y C -2.021 173.808 175.900 -0.118 0.000 1.012 4 Y CA -2.425 55.642 58.100 -0.056 0.000 1.262 4 Y CB 1.502 39.955 38.460 -0.013 0.000 1.100 4 Y HN 0.073 nan 8.280 nan 0.000 0.559 5 P HA -0.102 nan 4.420 nan 0.000 0.225 5 P C 0.385 177.408 177.300 -0.462 0.000 1.148 5 P CA 1.421 64.286 63.100 -0.391 0.000 0.779 5 P CB 0.056 31.372 31.700 -0.640 0.000 0.780 6 F N -2.022 117.974 119.950 0.076 0.000 2.641 6 F HA 0.235 4.762 4.527 0.001 0.000 0.302 6 F C 0.760 176.591 175.800 0.052 0.000 1.098 6 F CA -0.705 57.331 58.000 0.060 0.000 1.318 6 F CB 0.211 39.249 39.000 0.064 0.000 1.035 6 F HN -0.167 nan 8.300 nan 0.000 0.551 7 L N 2.865 124.181 121.223 0.155 0.000 2.295 7 L HA 0.526 4.867 4.340 0.001 0.000 0.285 7 L C 0.047 176.944 176.870 0.045 0.000 1.035 7 L CA -0.653 54.241 54.840 0.091 0.000 0.806 7 L CB 0.521 42.617 42.059 0.062 0.000 1.214 7 L HN 0.209 nan 8.230 nan 0.000 0.426 8 R N 3.161 123.676 120.500 0.025 0.000 2.867 8 R HA 0.599 4.940 4.340 0.001 0.000 0.268 8 R C -1.148 175.149 176.300 -0.005 0.000 1.014 8 R CA -0.879 55.219 56.100 -0.003 0.000 0.946 8 R CB 1.121 31.406 30.300 -0.026 0.000 1.208 8 R HN 0.537 nan 8.270 nan 0.000 0.477 9 E N 1.228 121.420 120.200 -0.013 0.000 2.413 9 E HA 0.165 4.516 4.350 0.001 0.000 0.263 9 E C -0.151 176.447 176.600 -0.003 0.000 1.015 9 E CA -0.206 56.188 56.400 -0.009 0.000 0.916 9 E CB 0.337 30.030 29.700 -0.011 0.000 0.947 9 E HN 0.659 nan 8.360 nan 0.000 0.440 10 A N 2.168 124.988 122.820 0.000 0.000 2.567 10 A HA 0.367 4.688 4.320 0.001 0.000 0.240 10 A C 1.444 179.036 177.584 0.013 0.000 1.053 10 A CA 0.736 52.777 52.037 0.007 0.000 0.755 10 A CB -0.794 18.209 19.000 0.005 0.000 0.978 10 A HN 1.322 nan 8.150 nan 0.000 0.507 11 G N 1.790 110.602 108.800 0.021 0.000 2.179 11 G HA2 -0.221 3.740 3.960 0.001 0.000 0.260 11 G HA3 -0.221 3.740 3.960 0.001 0.000 0.260 11 G C 0.459 175.380 174.900 0.036 0.000 0.977 11 G CA 0.385 45.504 45.100 0.031 0.000 0.641 11 G HN 1.290 nan 8.290 nan 0.000 0.533 12 S N 1.505 117.218 115.700 0.021 0.000 2.443 12 S HA 0.526 4.997 4.470 0.001 0.000 0.284 12 S C 0.984 175.603 174.600 0.032 0.000 1.206 12 S CA 0.325 58.530 58.200 0.008 0.000 1.074 12 S CB 0.994 64.178 63.200 -0.026 0.000 0.963 12 S HN 1.248 nan 8.310 nan 0.000 0.501 13 S N 3.492 119.227 115.700 0.058 0.000 2.652 13 S HA 0.531 5.002 4.470 0.001 0.000 0.267 13 S C -0.166 174.495 174.600 0.100 0.000 1.201 13 S CA -0.688 57.580 58.200 0.113 0.000 0.996 13 S CB 0.103 63.397 63.200 0.157 0.000 1.054 13 S HN 0.472 nan 8.310 nan 0.000 0.561 14 F N 1.179 121.156 119.950 0.045 0.000 2.384 14 F HA 0.449 4.976 4.527 0.001 0.000 0.338 14 F C 0.657 176.475 175.800 0.029 0.000 1.103 14 F CA -0.220 57.802 58.000 0.037 0.000 1.157 14 F CB 0.983 40.006 39.000 0.039 0.000 1.167 14 F HN 0.586 nan 8.300 nan 0.000 0.529 15 K N 3.825 124.247 120.400 0.038 0.000 2.159 15 K HA 0.158 4.478 4.320 0.001 0.000 0.266 15 K C -1.253 175.455 176.600 0.181 0.000 0.975 15 K CA -0.758 55.571 56.287 0.070 0.000 0.865 15 K CB 0.933 33.408 32.500 -0.042 0.000 1.087 15 K HN 0.535 nan 8.250 nan 0.000 0.446 16 D N 3.192 123.672 120.400 0.133 0.000 2.280 16 D HA 0.073 4.713 4.640 0.001 0.000 0.236 16 D C 0.959 177.298 176.300 0.064 0.000 1.082 16 D CA -0.334 53.736 54.000 0.116 0.000 0.834 16 D CB 1.269 42.123 40.800 0.089 0.000 1.100 16 D HN 0.668 nan 8.370 nan 0.000 0.486 17 R N 3.097 123.633 120.500 0.059 0.000 2.117 17 R HA -0.139 4.201 4.340 0.001 0.000 0.243 17 R C 0.413 176.723 176.300 0.017 0.000 1.143 17 R CA 1.562 57.679 56.100 0.029 0.000 0.968 17 R CB -0.052 30.266 30.300 0.029 0.000 0.863 17 R HN 0.218 nan 8.270 nan 0.000 0.444 18 D N -0.007 120.406 120.400 0.021 0.000 2.328 18 D HA 0.132 4.773 4.640 0.001 0.000 0.221 18 D C -0.509 175.796 176.300 0.009 0.000 1.072 18 D CA 0.167 54.171 54.000 0.008 0.000 0.850 18 D CB 0.616 41.418 40.800 0.003 0.000 0.922 18 D HN 0.043 nan 8.370 nan 0.000 0.516 19 V N 0.335 120.262 119.914 0.023 0.000 2.581 19 V HA 0.339 4.460 4.120 0.001 0.000 0.303 19 V C 0.336 176.449 176.094 0.033 0.000 1.041 19 V CA -0.400 61.920 62.300 0.034 0.000 0.907 19 V CB 2.298 34.147 31.823 0.044 0.000 0.994 19 V HN -0.158 nan 8.190 nan 0.000 0.442 20 T N 5.338 119.930 114.554 0.063 0.000 2.912 20 T HA 0.394 4.745 4.350 0.001 0.000 0.326 20 T C -0.123 174.614 174.700 0.062 0.000 1.080 20 T CA -0.514 61.608 62.100 0.038 0.000 1.000 20 T CB 0.435 69.290 68.868 -0.021 0.000 1.008 20 T HN 0.564 nan 8.240 nan 0.000 0.473 24 D N 1.322 121.691 120.400 -0.051 0.000 2.378 24 D HA 0.251 4.892 4.640 0.001 0.000 0.227 24 D C 0.826 177.096 176.300 -0.051 0.000 1.012 24 D CA 0.520 54.491 54.000 -0.050 0.000 0.905 24 D CB 0.337 41.104 40.800 -0.055 0.000 0.895 24 D HN 0.273 nan 8.370 nan 0.000 0.532 25 L N -0.344 120.853 121.223 -0.044 0.000 2.902 25 L HA 0.287 4.627 4.340 0.001 0.000 0.254 25 L C 0.355 177.203 176.870 -0.037 0.000 1.115 25 L CA 0.091 54.901 54.840 -0.050 0.000 0.947 25 L CB 0.760 42.787 42.059 -0.053 0.000 1.369 25 L HN -0.142 nan 8.230 nan 0.000 0.538 26 I N 0.448 121.010 120.570 -0.013 0.000 2.342 26 I HA 0.495 4.665 4.170 0.001 0.000 0.291 26 I C 0.098 176.246 176.117 0.051 0.000 1.010 26 I CA -0.328 60.982 61.300 0.016 0.000 1.308 26 I CB 1.375 39.389 38.000 0.024 0.000 1.400 26 I HN 0.042 nan 8.210 nan 0.000 0.488 27 A N 4.383 127.272 122.820 0.115 0.000 2.386 27 A HA 0.653 4.974 4.320 0.001 0.000 0.311 27 A C -0.147 177.589 177.584 0.252 0.000 1.068 27 A CA -0.552 51.594 52.037 0.181 0.000 0.743 27 A CB 1.122 20.260 19.000 0.230 0.000 1.258 27 A HN 0.630 nan 8.150 nan 0.000 0.429 28 T N 2.058 116.707 114.554 0.157 0.000 2.928 28 T HA 0.107 4.458 4.350 0.001 0.000 0.305 28 T C -0.182 174.584 174.700 0.110 0.000 1.035 28 T CA 0.719 62.893 62.100 0.122 0.000 1.145 28 T CB 0.010 68.913 68.868 0.059 0.000 0.963 28 T HN 0.551 nan 8.240 nan 0.000 0.545 29 W N 2.776 123.958 121.300 -0.198 0.000 2.303 29 W HA 0.224 4.885 4.660 0.001 0.000 0.318 29 W C 0.079 176.384 176.519 -0.358 0.000 1.362 29 W CA -0.954 56.090 57.345 -0.502 0.000 1.234 29 W CB 0.099 29.280 29.460 -0.465 0.000 1.248 29 W HN 0.678 nan 8.180 nan 0.000 0.546 30 D N 2.499 122.541 120.400 -0.596 0.000 2.349 30 D HA 0.215 4.856 4.640 0.001 0.000 0.214 30 D C 1.620 177.448 176.300 -0.786 0.000 1.063 30 D CA 1.039 54.729 54.000 -0.517 0.000 0.847 30 D CB 0.517 41.146 40.800 -0.286 0.000 0.933 30 D HN 0.659 nan 8.370 nan 0.000 0.513 31 G N 0.004 107.870 108.800 -1.557 0.000 2.253 31 G HA2 -0.260 3.701 3.960 0.001 0.000 0.209 31 G HA3 -0.260 3.701 3.960 0.001 0.000 0.209 31 G C 0.441 174.898 174.900 -0.738 0.000 0.997 31 G CA -0.397 43.791 45.100 -1.519 0.000 0.640 31 G HN 0.278 nan 8.290 nan 0.000 0.496 32 Q N 1.047 120.593 119.800 -0.424 0.000 2.861 32 Q HA 0.383 4.724 4.340 0.001 0.000 0.240 32 Q C 0.122 176.371 176.000 0.414 0.000 1.162 32 Q CA 0.654 56.486 55.803 0.048 0.000 1.078 32 Q CB 0.407 29.217 28.738 0.121 0.000 1.349 32 Q HN 0.283 nan 8.270 nan 0.000 0.595 33 D N -0.036 120.591 120.400 0.378 0.000 2.277 33 D HA 0.214 4.854 4.640 0.001 0.000 0.249 33 D C -0.686 175.886 176.300 0.452 0.000 1.134 33 D CA -0.228 54.047 54.000 0.459 0.000 0.863 33 D CB 0.549 41.496 40.800 0.245 0.000 1.143 33 D HN 0.319 nan 8.370 nan 0.000 0.458 34 I N 3.673 124.521 120.570 0.463 0.000 2.337 34 I HA 0.101 4.272 4.170 0.001 0.000 0.291 34 I C 0.373 176.609 176.117 0.198 0.000 1.046 34 I CA -0.106 61.304 61.300 0.183 0.000 1.324 34 I CB 0.505 38.358 38.000 -0.244 0.000 1.409 34 I HN 0.002 nan 8.210 nan 0.000 0.494 35 K N 5.757 126.248 120.400 0.152 0.000 2.527 35 K HA 0.664 4.985 4.320 0.001 0.000 0.240 35 K C 0.205 176.859 176.600 0.091 0.000 0.989 35 K CA -0.458 55.900 56.287 0.118 0.000 0.985 35 K CB 1.639 34.193 32.500 0.088 0.000 1.221 35 K HN 0.875 nan 8.250 nan 0.000 0.458 36 G N 3.414 112.285 108.800 0.119 0.000 2.445 36 G HA2 -0.176 3.785 3.960 0.001 0.000 0.212 36 G HA3 -0.176 3.785 3.960 0.001 0.000 0.212 36 G C -2.895 172.093 174.900 0.146 0.000 1.217 36 G CA -1.196 43.962 45.100 0.096 0.000 1.002 36 G HN 0.352 nan 8.290 nan 0.000 0.574 37 P HA 0.554 nan 4.420 nan 0.000 0.275 37 P C -0.323 177.084 177.300 0.179 0.000 1.227 37 P CA 0.891 64.059 63.100 0.115 0.000 0.781 37 P CB 1.462 33.189 31.700 0.046 0.000 0.906 38 A N 3.011 126.025 122.820 0.324 0.000 2.520 38 A HA 0.591 4.911 4.320 0.001 0.000 0.298 38 A C -1.046 176.715 177.584 0.295 0.000 1.051 38 A CA -0.696 51.489 52.037 0.246 0.000 0.690 38 A CB 0.799 19.803 19.000 0.007 0.000 1.281 38 A HN 0.418 nan 8.150 nan 0.000 0.402 39 L N 1.728 123.036 121.223 0.143 0.000 2.395 39 L HA 0.630 4.971 4.340 0.001 0.000 0.269 39 L C -0.199 176.749 176.870 0.130 0.000 1.133 39 L CA -0.214 54.703 54.840 0.130 0.000 0.812 39 L CB 1.164 43.273 42.059 0.084 0.000 1.125 39 L HN 0.702 nan 8.230 nan 0.000 0.452 40 I N 0.948 121.609 120.570 0.152 0.000 2.685 40 I HA 0.410 4.580 4.170 0.001 0.000 0.289 40 I C -0.290 175.898 176.117 0.118 0.000 1.292 40 I CA -0.235 61.146 61.300 0.135 0.000 1.050 40 I CB 1.647 39.776 38.000 0.215 0.000 1.301 40 I HN 0.595 nan 8.210 nan 0.000 0.425 41 G N 5.722 114.577 108.800 0.091 0.000 2.400 41 G HA2 0.564 4.524 3.960 0.001 0.000 0.301 41 G HA3 0.564 4.524 3.960 0.001 0.000 0.301 41 G C -0.985 173.964 174.900 0.083 0.000 1.154 41 G CA -0.348 44.801 45.100 0.082 0.000 0.852 41 G HN 0.388 nan 8.290 nan 0.000 0.511 42 V N 3.446 123.407 119.914 0.078 0.000 2.315 42 V HA 0.236 4.357 4.120 0.001 0.000 0.265 42 V C -2.159 173.967 176.094 0.053 0.000 1.019 42 V CA -1.265 61.083 62.300 0.079 0.000 0.824 42 V CB 1.642 33.522 31.823 0.096 0.000 1.072 42 V HN 0.643 nan 8.190 nan 0.000 0.448 43 P HA 0.203 nan 4.420 nan 0.000 0.235 43 P C -0.566 176.709 177.300 -0.041 0.000 1.765 43 P CA -0.027 63.059 63.100 -0.022 0.000 1.034 43 P CB 0.216 31.887 31.700 -0.048 0.000 1.984 44 L N 1.233 122.451 121.223 -0.009 0.000 2.349 44 L HA 0.533 4.874 4.340 0.001 0.000 0.278 44 L C 0.591 177.451 176.870 -0.017 0.000 0.996 44 L CA 0.123 54.958 54.840 -0.008 0.000 0.825 44 L CB 1.724 43.811 42.059 0.047 0.000 1.243 44 L HN 0.080 nan 8.230 nan 0.000 0.412 45 S N 1.489 117.160 115.700 -0.049 0.000 2.820 45 S HA 0.183 4.654 4.470 0.001 0.000 0.265 45 S C 1.037 175.608 174.600 -0.048 0.000 1.043 45 S CA -0.405 57.767 58.200 -0.045 0.000 1.245 45 S CB -0.147 63.013 63.200 -0.068 0.000 1.187 45 S HN 0.675 nan 8.310 nan 0.000 0.673 46 K N 2.321 122.692 120.400 -0.049 0.000 2.362 46 K HA 0.018 4.339 4.320 0.001 0.000 0.200 46 K C 1.566 178.147 176.600 -0.031 0.000 1.046 46 K CA 1.350 57.615 56.287 -0.036 0.000 0.952 46 K CB -0.189 32.290 32.500 -0.035 0.000 0.753 46 K HN 0.616 nan 8.250 nan 0.000 0.466 47 S N -0.031 115.650 115.700 -0.032 0.000 2.607 47 S HA 0.044 4.515 4.470 0.001 0.000 0.224 47 S C 0.687 175.284 174.600 -0.004 0.000 0.969 47 S CA -0.283 57.904 58.200 -0.021 0.000 0.927 47 S CB 0.159 63.366 63.200 0.012 0.000 0.772 47 S HN -0.069 nan 8.310 nan 0.000 0.533 48 S N 1.167 116.863 115.700 -0.007 0.000 2.565 48 S HA 0.422 4.892 4.470 0.001 0.000 0.276 48 S C 1.240 175.841 174.600 0.001 0.000 1.326 48 S CA -0.615 57.582 58.200 -0.005 0.000 1.045 48 S CB 0.625 63.817 63.200 -0.013 0.000 0.918 48 S HN 0.316 nan 8.310 nan 0.000 0.505 49 I N 1.830 122.399 120.570 -0.002 0.000 2.163 49 I HA -0.134 4.037 4.170 0.001 0.000 0.240 49 I C 1.185 177.317 176.117 0.025 0.000 1.081 49 I CA 0.737 62.040 61.300 0.005 0.000 1.353 49 I CB -0.246 37.750 38.000 -0.006 0.000 1.054 49 I HN 0.485 nan 8.210 nan 0.000 0.407 50 S N -0.473 115.243 115.700 0.026 0.000 2.617 50 S HA 0.119 4.589 4.470 0.001 0.000 0.269 50 S C -0.202 174.447 174.600 0.082 0.000 1.292 50 S CA -0.555 57.679 58.200 0.057 0.000 1.010 50 S CB 0.553 63.783 63.200 0.051 0.000 0.944 50 S HN 0.248 nan 8.310 nan 0.000 0.536 51 H N 0.959 120.043 119.070 0.024 0.000 3.070 51 H HA 0.350 4.907 4.556 0.001 0.000 0.313 51 H C -0.199 175.154 175.328 0.042 0.000 0.997 51 H CA 0.883 56.950 56.048 0.031 0.000 1.438 51 H CB 0.149 29.931 29.762 0.034 0.000 1.455 51 H HN 0.516 nan 8.280 nan 0.000 0.575 52 S N 2.829 118.272 115.700 -0.427 0.000 2.575 52 S HA 0.465 4.936 4.470 0.001 0.000 0.278 52 S C 0.604 175.058 174.600 -0.244 0.000 1.139 52 S CA -0.204 57.849 58.200 -0.245 0.000 0.954 52 S CB 0.969 64.114 63.200 -0.091 0.000 1.054 52 S HN 0.903 nan 8.310 nan 0.000 0.483 53 G N 2.267 111.011 108.800 -0.093 0.000 3.523 53 G HA2 0.433 4.394 3.960 0.001 0.000 0.270 53 G HA3 0.433 4.394 3.960 0.001 0.000 0.270 53 G C 1.054 176.025 174.900 0.118 0.000 1.134 53 G CA 0.278 45.432 45.100 0.089 0.000 0.825 53 G HN 0.942 nan 8.290 nan 0.000 0.534 54 A N 1.042 123.877 122.820 0.025 0.000 2.125 54 A HA -0.020 4.301 4.320 0.001 0.000 0.219 54 A C 2.591 180.175 177.584 0.000 0.000 1.156 54 A CA 1.878 53.938 52.037 0.038 0.000 0.671 54 A CB -0.367 18.649 19.000 0.027 0.000 0.794 54 A HN 0.729 nan 8.150 nan 0.000 0.459 55 S N -1.050 114.588 115.700 -0.103 0.000 2.469 55 S HA -0.101 4.370 4.470 0.001 0.000 0.238 55 S C 1.357 175.792 174.600 -0.275 0.000 0.998 55 S CA 1.124 59.192 58.200 -0.219 0.000 0.957 55 S CB -0.791 62.197 63.200 -0.353 0.000 0.764 55 S HN 0.492 nan 8.310 nan 0.000 0.514 56 F N 1.492 121.448 119.950 0.011 0.000 2.743 56 F HA 0.432 4.960 4.527 0.001 0.000 0.297 56 F C 2.540 178.354 175.800 0.024 0.000 1.131 56 F CA 0.122 58.132 58.000 0.017 0.000 1.426 56 F CB -0.291 38.715 39.000 0.010 0.000 1.116 56 F HN 0.282 nan 8.300 nan 0.000 0.583 57 A N 0.884 123.802 122.820 0.164 0.000 1.972 57 A HA -0.076 4.245 4.320 0.001 0.000 0.219 57 A C -0.385 177.259 177.584 0.100 0.000 1.169 57 A CA 1.262 53.371 52.037 0.121 0.000 0.635 57 A CB -1.723 17.332 19.000 0.092 0.000 0.810 57 A HN 0.179 nan 8.150 nan 0.000 0.446 58 P HA -0.111 nan 4.420 nan 0.000 0.215 58 P C 1.820 179.173 177.300 0.087 0.000 1.153 58 P CA 1.761 64.908 63.100 0.078 0.000 0.853 58 P CB -0.341 31.398 31.700 0.065 0.000 0.788 59 G N -0.247 108.616 108.800 0.105 0.000 2.480 59 G HA2 -0.296 3.665 3.960 0.001 0.000 0.216 59 G HA3 -0.296 3.665 3.960 0.001 0.000 0.216 59 G C 1.616 176.574 174.900 0.098 0.000 1.200 59 G CA 2.232 47.398 45.100 0.109 0.000 0.782 59 G HN 0.357 nan 8.290 nan 0.000 0.554 60 T N -0.257 114.358 114.554 0.102 0.000 2.788 60 T HA 0.009 4.360 4.350 0.001 0.000 0.268 60 T C 2.428 177.173 174.700 0.076 0.000 1.044 60 T CA 1.192 63.338 62.100 0.077 0.000 1.139 60 T CB -0.287 68.622 68.868 0.069 0.000 0.867 60 T HN 0.251 nan 8.240 nan 0.000 0.454 61 I N 0.797 121.416 120.570 0.081 0.000 2.226 61 I HA -0.116 4.055 4.170 0.001 0.000 0.245 61 I C 3.232 179.394 176.117 0.076 0.000 1.100 61 I CA 1.264 62.610 61.300 0.077 0.000 1.374 61 I CB -0.342 37.702 38.000 0.073 0.000 1.057 61 I HN 0.168 nan 8.210 nan 0.000 0.413 62 R N 0.201 120.748 120.500 0.077 0.000 2.081 62 R HA -0.218 4.123 4.340 0.001 0.000 0.235 62 R C 2.365 178.718 176.300 0.087 0.000 1.131 62 R CA 1.491 57.636 56.100 0.074 0.000 0.960 62 R CB -0.294 30.049 30.300 0.073 0.000 0.856 62 R HN 0.439 nan 8.270 nan 0.000 0.436 63 Q N -0.079 119.781 119.800 0.100 0.000 2.050 63 Q HA -0.164 4.177 4.340 0.001 0.000 0.202 63 Q C 1.997 178.101 176.000 0.174 0.000 0.980 63 Q CA 1.735 57.624 55.803 0.144 0.000 0.840 63 Q CB -0.049 28.755 28.738 0.110 0.000 0.898 63 Q HN 0.377 nan 8.270 nan 0.000 0.424 64 A N 0.638 123.527 122.820 0.114 0.000 1.902 64 A HA -0.185 4.136 4.320 0.001 0.000 0.217 64 A C 1.970 179.618 177.584 0.107 0.000 1.181 64 A CA 1.285 53.388 52.037 0.110 0.000 0.623 64 A CB -0.728 18.328 19.000 0.094 0.000 0.818 64 A HN 0.456 nan 8.150 nan 0.000 0.443 65 L N -0.068 121.200 121.223 0.075 0.000 1.976 65 L HA -0.149 4.192 4.340 0.001 0.000 0.209 65 L C 2.243 179.135 176.870 0.037 0.000 1.071 65 L CA 2.423 57.283 54.840 0.034 0.000 0.746 65 L CB -0.583 41.493 42.059 0.028 0.000 0.890 65 L HN 0.340 nan 8.230 nan 0.000 0.432 66 K N -1.271 119.158 120.400 0.049 0.000 2.173 66 K HA -0.210 4.111 4.320 0.001 0.000 0.207 66 K C 1.749 178.318 176.600 -0.051 0.000 1.046 66 K CA 1.519 57.804 56.287 -0.002 0.000 0.929 66 K CB -0.319 32.176 32.500 -0.009 0.000 0.720 66 K HN 0.533 nan 8.250 nan 0.000 0.453 67 H N -0.204 118.878 119.070 0.021 0.000 2.533 67 H HA 0.156 4.713 4.556 0.001 0.000 0.271 67 H C -0.076 175.268 175.328 0.026 0.000 1.000 67 H CA 0.106 56.171 56.048 0.028 0.000 1.149 67 H CB 0.466 30.250 29.762 0.035 0.000 1.375 67 H HN -0.000 nan 8.280 nan 0.000 0.582 68 S N 0.204 115.953 115.700 0.080 0.000 2.525 68 S HA 0.131 4.602 4.470 0.001 0.000 0.290 68 S C 0.311 174.925 174.600 0.023 0.000 1.152 68 S CA -0.562 57.656 58.200 0.029 0.000 1.072 68 S CB 2.557 65.708 63.200 -0.081 0.000 1.027 68 S HN 0.211 nan 8.310 nan 0.000 0.500 69 S N 1.273 117.000 115.700 0.045 0.000 2.558 69 S HA 0.245 4.716 4.470 0.001 0.000 0.288 69 S C 1.064 175.701 174.600 0.062 0.000 1.318 69 S CA -0.172 58.075 58.200 0.078 0.000 1.056 69 S CB 0.396 63.662 63.200 0.110 0.000 0.853 69 S HN 0.851 nan 8.310 nan 0.000 0.505 70 A N 4.381 127.280 122.820 0.132 0.000 2.238 70 A HA 0.204 4.525 4.320 0.001 0.000 0.210 70 A C 0.281 177.954 177.584 0.149 0.000 1.179 70 A CA -0.037 52.077 52.037 0.129 0.000 0.827 70 A CB -0.229 18.871 19.000 0.166 0.000 0.856 70 A HN 0.857 nan 8.150 nan 0.000 0.488 71 Y N 1.376 121.679 120.300 0.006 0.000 2.393 71 Y HA 0.427 4.978 4.550 0.001 0.000 0.338 71 Y C 0.539 176.351 175.900 -0.146 0.000 1.029 71 Y CA -0.829 57.149 58.100 -0.204 0.000 1.239 71 Y CB 0.607 38.903 38.460 -0.274 0.000 1.170 71 Y HN 0.049 nan 8.280 nan 0.000 0.515 72 S N 5.482 120.739 115.700 -0.738 0.000 2.430 72 S HA 0.518 4.989 4.470 0.001 0.000 0.289 72 S C 0.901 174.923 174.600 -0.963 0.000 1.143 72 S CA -0.155 57.664 58.200 -0.634 0.000 1.067 72 S CB 0.517 63.485 63.200 -0.387 0.000 0.964 72 S HN 0.968 nan 8.310 nan 0.000 0.485 73 A N 4.150 126.581 122.820 -0.648 0.000 1.930 73 A HA -0.034 4.287 4.320 0.001 0.000 0.217 73 A C 1.889 179.336 177.584 -0.228 0.000 1.175 73 A CA 1.542 53.345 52.037 -0.390 0.000 0.627 73 A CB -0.663 18.292 19.000 -0.075 0.000 0.815 73 A HN 0.920 nan 8.150 nan 0.000 0.443 74 E N -1.176 118.912 120.200 -0.186 0.000 2.338 74 E HA -0.111 4.239 4.350 0.001 0.000 0.197 74 E C 1.377 177.910 176.600 -0.112 0.000 1.007 74 E CA 0.698 57.035 56.400 -0.104 0.000 0.849 74 E CB -0.018 29.643 29.700 -0.065 0.000 0.774 74 E HN 0.427 nan 8.360 nan 0.000 0.506 75 L N -1.064 120.046 121.223 -0.188 0.000 2.515 75 L HA 0.316 4.657 4.340 0.001 0.000 0.223 75 L C 1.438 178.231 176.870 -0.129 0.000 1.079 75 L CA 1.191 55.942 54.840 -0.148 0.000 0.857 75 L CB 0.595 42.548 42.059 -0.176 0.000 1.050 75 L HN 0.257 nan 8.230 nan 0.000 0.476 76 G N 0.166 108.852 108.800 -0.189 0.000 2.168 76 G HA2 -0.289 3.672 3.960 0.001 0.000 0.257 76 G HA3 -0.289 3.672 3.960 0.001 0.000 0.257 76 G C 0.178 175.110 174.900 0.053 0.000 0.997 76 G CA 0.769 45.850 45.100 -0.031 0.000 0.708 76 G HN 0.514 nan 8.290 nan 0.000 0.520 77 E N -1.549 118.574 120.200 -0.129 0.000 2.437 77 E HA 0.577 4.928 4.350 0.001 0.000 0.280 77 E C -0.843 175.672 176.600 -0.141 0.000 1.044 77 E CA -1.215 55.181 56.400 -0.007 0.000 0.826 77 E CB 0.681 30.407 29.700 0.044 0.000 1.358 77 E HN 0.299 nan 8.360 nan 0.000 0.459 78 H N -0.325 118.819 119.070 0.122 0.000 2.690 78 H HA 0.123 4.680 4.556 0.001 0.000 0.365 78 H C 1.157 176.477 175.328 -0.013 0.000 1.142 78 H CA 0.311 56.402 56.048 0.071 0.000 1.417 78 H CB 1.330 31.144 29.762 0.087 0.000 1.446 78 H HN 0.454 nan 8.280 nan 0.000 0.599 79 V N 0.085 120.038 119.914 0.065 0.000 3.306 79 V HA 0.111 4.232 4.120 0.001 0.000 0.264 79 V C 0.500 176.605 176.094 0.018 0.000 1.149 79 V CA 0.310 62.609 62.300 -0.002 0.000 1.143 79 V CB -0.419 31.372 31.823 -0.053 0.000 0.767 79 V HN 0.278 nan 8.190 nan 0.000 0.476 80 V N 1.006 120.950 119.914 0.050 0.000 2.709 80 V HA 0.573 4.694 4.120 0.001 0.000 0.308 80 V C 0.802 176.912 176.094 0.026 0.000 1.062 80 V CA 0.521 62.832 62.300 0.019 0.000 0.901 80 V CB 1.996 33.815 31.823 -0.006 0.000 1.003 80 V HN 0.425 nan 8.190 nan 0.000 0.425 81 S N 1.937 117.639 115.700 0.003 0.000 2.599 81 S HA 0.096 4.567 4.470 0.001 0.000 0.236 81 S C 1.031 175.607 174.600 -0.041 0.000 1.077 81 S CA 0.195 58.392 58.200 -0.006 0.000 0.906 81 S CB 0.137 63.348 63.200 0.018 0.000 0.804 81 S HN 0.806 nan 8.310 nan 0.000 0.497 82 E N 2.501 122.672 120.200 -0.049 0.000 2.332 82 E HA 0.354 4.705 4.350 0.001 0.000 0.257 82 E C 0.355 176.894 176.600 -0.102 0.000 0.786 82 E CA 0.000 56.358 56.400 -0.071 0.000 1.380 82 E CB -0.478 29.176 29.700 -0.077 0.000 1.300 82 E HN 0.507 nan 8.360 nan 0.000 0.536 83 L N -2.263 118.870 121.223 -0.151 0.000 2.600 83 L HA 0.623 4.964 4.340 0.001 0.000 0.257 83 L C -1.433 175.309 176.870 -0.213 0.000 1.048 83 L CA -1.317 53.415 54.840 -0.180 0.000 0.869 83 L CB 1.434 43.354 42.059 -0.232 0.000 1.482 83 L HN 0.289 nan 8.230 nan 0.000 0.408 84 L N 1.441 122.566 121.223 -0.164 0.000 2.372 84 L HA 0.615 4.956 4.340 0.001 0.000 0.274 84 L C -1.400 175.444 176.870 -0.043 0.000 0.988 84 L CA -0.121 54.654 54.840 -0.109 0.000 0.833 84 L CB 1.117 43.156 42.059 -0.033 0.000 1.236 84 L HN 0.517 nan 8.230 nan 0.000 0.410 85 Y N 2.586 122.871 120.300 -0.025 0.000 2.377 85 Y HA 0.243 4.793 4.550 0.001 0.000 0.330 85 Y C 0.481 176.342 175.900 -0.064 0.000 1.108 85 Y CA -0.387 57.688 58.100 -0.042 0.000 1.308 85 Y CB 0.555 38.934 38.460 -0.136 0.000 1.216 85 Y HN 0.518 nan 8.280 nan 0.000 0.518 86 D N 4.395 124.902 120.400 0.179 0.000 2.428 86 D HA 0.154 4.795 4.640 0.001 0.000 0.221 86 D C 0.872 177.203 176.300 0.053 0.000 1.123 86 D CA -0.002 54.050 54.000 0.086 0.000 0.869 86 D CB 0.531 41.384 40.800 0.088 0.000 1.032 86 D HN 0.581 nan 8.370 nan 0.000 0.506 87 L N 2.681 123.853 121.223 -0.086 0.000 2.079 87 L HA 0.066 4.407 4.340 0.001 0.000 0.210 87 L C 1.614 178.519 176.870 0.058 0.000 1.081 87 L CA 1.020 55.781 54.840 -0.132 0.000 0.752 87 L CB -0.832 40.932 42.059 -0.493 0.000 0.896 87 L HN 0.615 nan 8.230 nan 0.000 0.433 88 G N -0.851 107.971 108.800 0.037 0.000 2.298 88 G HA2 -0.092 3.869 3.960 0.001 0.000 0.309 88 G HA3 -0.092 3.869 3.960 0.001 0.000 0.309 88 G C -1.786 173.146 174.900 0.053 0.000 1.279 88 G CA -0.724 44.409 45.100 0.055 0.000 1.042 88 G HN 0.021 nan 8.290 nan 0.000 0.480 89 D N 0.224 120.657 120.400 0.054 0.000 2.185 89 D HA 0.554 5.195 4.640 0.001 0.000 0.247 89 D C 0.554 176.891 176.300 0.062 0.000 1.027 89 D CA -0.122 53.913 54.000 0.058 0.000 0.861 89 D CB 1.946 42.775 40.800 0.049 0.000 1.202 89 D HN 0.842 nan 8.370 nan 0.000 0.453 90 I N -0.798 119.818 120.570 0.078 0.000 2.496 90 I HA 0.190 4.361 4.170 0.001 0.000 0.285 90 I C 0.137 176.312 176.117 0.096 0.000 1.080 90 I CA -0.441 60.912 61.300 0.089 0.000 1.404 90 I CB 0.625 38.696 38.000 0.118 0.000 1.403 90 I HN 0.098 nan 8.210 nan 0.000 0.539 91 D N 6.910 127.364 120.400 0.091 0.000 2.434 91 D HA 0.158 4.799 4.640 0.001 0.000 0.252 91 D C -0.610 175.807 176.300 0.195 0.000 1.185 91 D CA 0.096 54.160 54.000 0.108 0.000 0.886 91 D CB 0.501 41.350 40.800 0.081 0.000 1.148 91 D HN 0.436 nan 8.370 nan 0.000 0.483 92 I N 3.888 124.534 120.570 0.126 0.000 2.354 92 I HA 0.161 4.332 4.170 0.001 0.000 0.292 92 I C 0.231 176.407 176.117 0.098 0.000 0.989 92 I CA -0.721 60.647 61.300 0.114 0.000 1.188 92 I CB 0.895 38.922 38.000 0.046 0.000 1.342 92 I HN 0.586 nan 8.210 nan 0.000 0.457 93 H N 4.771 123.846 119.070 0.009 0.000 2.848 93 H HA 0.121 4.678 4.556 0.001 0.000 0.341 93 H C 1.269 176.577 175.328 -0.034 0.000 1.060 93 H CA 0.148 56.188 56.048 -0.013 0.000 1.444 93 H CB 1.329 31.049 29.762 -0.070 0.000 1.446 93 H HN 0.443 nan 8.280 nan 0.000 0.583 94 V N 1.520 121.302 119.914 -0.219 0.000 2.490 94 V HA -0.171 3.950 4.120 0.001 0.000 0.250 94 V C 1.481 177.604 176.094 0.047 0.000 1.061 94 V CA 2.258 64.507 62.300 -0.086 0.000 1.064 94 V CB -0.655 31.094 31.823 -0.124 0.000 0.670 94 V HN 0.794 nan 8.190 nan 0.000 0.461 95 T N -1.489 113.234 114.554 0.281 0.000 3.026 95 T HA 0.161 4.511 4.350 0.001 0.000 0.245 95 T C 0.499 175.265 174.700 0.109 0.000 1.004 95 T CA 0.481 62.715 62.100 0.224 0.000 1.069 95 T CB 0.036 69.038 68.868 0.224 0.000 1.005 95 T HN 0.564 nan 8.240 nan 0.000 0.472 96 D N 1.200 121.637 120.400 0.062 0.000 2.467 96 D HA 0.261 4.902 4.640 0.001 0.000 0.220 96 D C 0.803 176.963 176.300 -0.234 0.000 1.103 96 D CA -0.270 53.584 54.000 -0.243 0.000 0.886 96 D CB 0.652 41.094 40.800 -0.598 0.000 1.025 96 D HN 0.057 nan 8.370 nan 0.000 0.514 97 I N 3.146 123.581 120.570 -0.225 0.000 2.226 97 I HA -0.248 3.922 4.170 0.001 0.000 0.245 97 I C 2.452 178.261 176.117 -0.514 0.000 1.100 97 I CA 0.905 61.998 61.300 -0.347 0.000 1.374 97 I CB -0.045 37.763 38.000 -0.320 0.000 1.057 97 I HN 0.314 nan 8.210 nan 0.000 0.413 98 V N 0.517 120.193 119.914 -0.398 0.000 2.358 98 V HA -0.311 3.809 4.120 0.001 0.000 0.246 98 V C 2.504 178.314 176.094 -0.473 0.000 1.047 98 V CA 2.054 64.104 62.300 -0.416 0.000 1.035 98 V CB -0.740 30.902 31.823 -0.302 0.000 0.658 98 V HN 0.446 nan 8.190 nan 0.000 0.452 99 K N 0.373 120.558 120.400 -0.359 0.000 2.032 99 K HA -0.195 4.126 4.320 0.001 0.000 0.209 99 K C 2.270 178.586 176.600 -0.473 0.000 1.048 99 K CA 2.051 58.130 56.287 -0.346 0.000 0.927 99 K CB -0.350 31.909 32.500 -0.402 0.000 0.712 99 K HN 0.405 nan 8.250 nan 0.000 0.441 100 S N 0.167 115.642 115.700 -0.376 0.000 2.383 100 S HA -0.157 4.313 4.470 0.001 0.000 0.229 100 S C 1.712 176.321 174.600 0.015 0.000 1.030 100 S CA 1.249 59.333 58.200 -0.194 0.000 1.002 100 S CB -0.501 62.625 63.200 -0.123 0.000 0.829 100 S HN 0.422 nan 8.310 nan 0.000 0.467 101 H N 0.630 119.641 119.070 -0.098 0.000 2.357 101 H HA 0.025 4.581 4.556 0.001 0.000 0.301 101 H C 2.094 177.482 175.328 0.101 0.000 1.082 101 H CA 1.409 57.449 56.048 -0.013 0.000 1.342 101 H CB -0.832 28.883 29.762 -0.079 0.000 1.389 101 H HN 0.617 nan 8.280 nan 0.000 0.511 102 H N -0.588 118.598 119.070 0.192 0.000 2.319 102 H HA -0.149 4.408 4.556 0.001 0.000 0.299 102 H C 2.233 177.756 175.328 0.325 0.000 1.092 102 H CA 1.081 57.248 56.048 0.198 0.000 1.302 102 H CB 0.185 30.010 29.762 0.105 0.000 1.373 102 H HN 0.363 nan 8.280 nan 0.000 0.497 103 H N 0.272 119.504 119.070 0.269 0.000 2.319 103 H HA -0.137 4.420 4.556 0.001 0.000 0.297 103 H C 2.418 177.861 175.328 0.192 0.000 1.097 103 H CA 1.555 57.720 56.048 0.196 0.000 1.285 103 H CB -0.453 29.397 29.762 0.147 0.000 1.368 103 H HN 0.362 nan 8.280 nan 0.000 0.495 104 I N -0.532 120.241 120.570 0.337 0.000 2.142 104 I HA -0.269 3.902 4.170 0.001 0.000 0.240 104 I C 2.334 178.580 176.117 0.215 0.000 1.078 104 I CA 1.308 62.751 61.300 0.239 0.000 1.343 104 I CB -0.385 37.741 38.000 0.209 0.000 1.046 104 I HN 0.089 nan 8.210 nan 0.000 0.405 105 F N 1.727 121.750 119.950 0.122 0.000 2.126 105 F HA -0.283 4.244 4.527 0.001 0.000 0.299 105 F C 2.546 178.413 175.800 0.112 0.000 1.096 105 F CA 1.822 59.866 58.000 0.074 0.000 1.255 105 F CB -0.313 38.724 39.000 0.062 0.000 0.997 105 F HN 0.065 nan 8.300 nan 0.000 0.479 106 Q N -0.222 119.759 119.800 0.301 0.000 2.137 106 Q HA -0.022 4.319 4.340 0.001 0.000 0.198 106 Q C 1.104 177.145 176.000 0.069 0.000 0.960 106 Q CA 1.251 57.162 55.803 0.179 0.000 0.847 106 Q CB -0.404 28.489 28.738 0.259 0.000 0.915 106 Q HN 0.314 nan 8.270 nan 0.000 0.448 110 A N 2.138 125.038 122.820 0.134 0.000 1.877 110 A HA -0.074 4.247 4.320 0.001 0.000 0.216 110 A C 2.176 179.831 177.584 0.119 0.000 1.186 110 A CA 1.742 53.863 52.037 0.141 0.000 0.620 110 A CB -0.596 18.468 19.000 0.106 0.000 0.822 110 A HN 0.223 nan 8.150 nan 0.000 0.443 111 L N -0.345 120.947 121.223 0.114 0.000 2.027 111 L HA -0.071 4.270 4.340 0.001 0.000 0.206 111 L C 2.506 179.514 176.870 0.229 0.000 1.074 111 L CA 1.525 56.435 54.840 0.115 0.000 0.745 111 L CB -1.134 40.894 42.059 -0.052 0.000 0.898 111 L HN 0.394 nan 8.230 nan 0.000 0.433 112 L N -1.555 119.810 121.223 0.235 0.000 2.131 112 L HA -0.207 4.134 4.340 0.001 0.000 0.210 112 L C 2.429 179.329 176.870 0.051 0.000 1.092 112 L CA 0.950 55.896 54.840 0.177 0.000 0.759 112 L CB -0.484 41.551 42.059 -0.041 0.000 0.903 112 L HN 0.207 nan 8.230 nan 0.000 0.435 113 S N -0.597 115.093 115.700 -0.017 0.000 2.357 113 S HA -0.137 4.333 4.470 0.001 0.000 0.221 113 S C 1.437 176.046 174.600 0.016 0.000 1.031 113 S CA 1.122 59.299 58.200 -0.037 0.000 0.982 113 S CB -0.142 63.033 63.200 -0.041 0.000 0.853 113 S HN 0.441 nan 8.310 nan 0.000 0.458 114 D N 0.312 120.749 120.400 0.062 0.000 2.347 114 D HA 0.028 4.669 4.640 0.001 0.000 0.213 114 D C -0.238 175.905 176.300 -0.262 0.000 0.985 114 D CA 0.781 54.755 54.000 -0.043 0.000 0.879 114 D CB 0.028 40.837 40.800 0.015 0.000 0.919 114 D HN 0.438 nan 8.370 nan 0.000 0.526 115 H N -1.006 118.100 119.070 0.060 0.000 2.569 115 H HA 0.223 4.779 4.556 0.001 0.000 0.247 115 H C -1.853 173.537 175.328 0.102 0.000 1.346 115 H CA -1.447 54.647 56.048 0.077 0.000 1.502 115 H CB 1.445 31.230 29.762 0.037 0.000 1.512 115 H HN -0.154 nan 8.280 nan 0.000 0.502 116 P HA -0.156 nan 4.420 nan 0.000 0.220 116 P C 0.589 177.959 177.300 0.116 0.000 1.144 116 P CA 1.213 64.365 63.100 0.087 0.000 0.800 116 P CB 0.434 32.166 31.700 0.053 0.000 0.772 117 D N -2.827 117.670 120.400 0.161 0.000 2.342 117 D HA 0.004 4.645 4.640 0.001 0.000 0.221 117 D C -0.079 176.350 176.300 0.214 0.000 1.101 117 D CA -0.140 53.953 54.000 0.155 0.000 0.837 117 D CB -0.217 40.663 40.800 0.134 0.000 0.938 117 D HN 0.178 nan 8.370 nan 0.000 0.508 118 W N 1.947 123.253 121.300 0.010 0.000 2.311 118 W HA 0.253 4.914 4.660 0.001 0.000 0.310 118 W C -0.639 175.859 176.519 -0.036 0.000 1.274 118 W CA -0.721 56.602 57.345 -0.038 0.000 1.215 118 W CB 0.584 29.989 29.460 -0.091 0.000 1.227 118 W HN -0.389 nan 8.180 nan 0.000 0.523 119 V N 10.190 130.022 119.914 -0.138 0.000 2.293 119 V HA 0.215 4.336 4.120 0.001 0.000 0.275 119 V C -1.907 173.815 176.094 -0.620 0.000 1.021 119 V CA -2.069 60.026 62.300 -0.343 0.000 0.815 119 V CB 0.907 32.669 31.823 -0.102 0.000 1.025 119 V HN 0.408 nan 8.190 nan 0.000 0.448 120 P HA 0.104 nan 4.420 nan 0.000 0.264 120 P C -0.673 176.482 177.300 -0.241 0.000 1.193 120 P CA -0.105 62.446 63.100 -0.914 0.000 0.763 120 P CB 0.456 31.557 31.700 -0.998 0.000 0.810 121 L N 5.726 126.943 121.223 -0.010 0.000 2.335 121 L HA 0.348 4.689 4.340 0.001 0.000 0.268 121 L C 0.031 176.941 176.870 0.067 0.000 1.037 121 L CA 0.071 54.922 54.840 0.018 0.000 0.895 121 L CB -0.075 42.011 42.059 0.045 0.000 1.266 121 L HN 0.306 nan 8.230 nan 0.000 0.439 122 I N 3.628 124.229 120.570 0.052 0.000 2.365 122 I HA 0.287 4.457 4.170 0.001 0.000 0.291 122 I C -0.279 175.886 176.117 0.080 0.000 1.004 122 I CA -0.379 60.976 61.300 0.093 0.000 1.311 122 I CB 0.935 39.006 38.000 0.118 0.000 1.401 122 I HN 0.270 nan 8.210 nan 0.000 0.491 123 L N 6.212 127.487 121.223 0.086 0.000 2.294 123 L HA 0.514 4.854 4.340 0.001 0.000 0.283 123 L C 0.736 177.652 176.870 0.077 0.000 1.015 123 L CA -0.558 54.327 54.840 0.076 0.000 0.831 123 L CB 1.121 43.224 42.059 0.073 0.000 1.217 123 L HN 0.687 nan 8.230 nan 0.000 0.420 124 G N 1.487 110.332 108.800 0.076 0.000 2.651 124 G HA2 0.538 4.498 3.960 0.001 0.000 0.260 124 G HA3 0.538 4.498 3.960 0.001 0.000 0.260 124 G C 0.227 175.163 174.900 0.060 0.000 1.216 124 G CA 0.326 45.469 45.100 0.072 0.000 0.913 124 G HN 0.952 nan 8.290 nan 0.000 0.535 125 G N -0.186 108.641 108.800 0.045 0.000 2.705 125 G HA2 0.268 4.229 3.960 0.001 0.000 0.686 125 G HA3 0.268 4.229 3.960 0.001 0.000 0.686 125 G C -0.306 174.624 174.900 0.050 0.000 1.285 125 G CA 0.258 45.385 45.100 0.044 0.000 0.800 125 G HN 1.244 nan 8.290 nan 0.000 0.611 126 D N -0.493 119.934 120.400 0.044 0.000 2.447 126 D HA 0.244 4.885 4.640 0.001 0.000 0.265 126 D C 1.189 177.524 176.300 0.057 0.000 1.250 126 D CA -0.396 53.632 54.000 0.046 0.000 1.046 126 D CB 0.385 41.202 40.800 0.029 0.000 1.095 126 D HN 0.452 nan 8.370 nan 0.000 0.555 127 N N -1.629 117.103 118.700 0.054 0.000 2.515 127 N HA -0.110 4.630 4.740 0.001 0.000 0.185 127 N C 1.379 176.895 175.510 0.010 0.000 1.109 127 N CA 0.582 53.669 53.050 0.061 0.000 0.903 127 N CB 0.085 38.627 38.487 0.092 0.000 0.969 127 N HN 0.435 nan 8.380 nan 0.000 0.450 128 S N 0.518 116.225 115.700 0.012 0.000 2.447 128 S HA -0.149 4.322 4.470 0.001 0.000 0.233 128 S C 1.959 176.494 174.600 -0.109 0.000 1.006 128 S CA 0.640 58.822 58.200 -0.030 0.000 0.957 128 S CB -0.711 62.539 63.200 0.084 0.000 0.773 128 S HN 0.542 nan 8.310 nan 0.000 0.507 129 I N 0.251 120.808 120.570 -0.023 0.000 2.361 129 I HA -0.090 4.081 4.170 0.001 0.000 0.251 129 I C 2.062 178.138 176.117 -0.069 0.000 1.133 129 I CA 1.402 62.683 61.300 -0.032 0.000 1.413 129 I CB -0.917 37.117 38.000 0.056 0.000 1.073 129 I HN 0.158 nan 8.210 nan 0.000 0.424 130 S N 0.953 116.612 115.700 -0.069 0.000 2.392 130 S HA -0.287 4.184 4.470 0.001 0.000 0.232 130 S C 1.832 176.315 174.600 -0.195 0.000 1.041 130 S CA 2.083 60.219 58.200 -0.106 0.000 1.026 130 S CB -0.843 62.250 63.200 -0.178 0.000 0.845 130 S HN 0.744 nan 8.310 nan 0.000 0.465 131 Y N 2.743 122.841 120.300 -0.337 0.000 2.097 131 Y HA -0.231 4.320 4.550 0.001 0.000 0.282 131 Y C 2.470 178.264 175.900 -0.177 0.000 1.152 131 Y CA 1.775 59.697 58.100 -0.297 0.000 1.136 131 Y CB -0.746 37.523 38.460 -0.318 0.000 0.975 131 Y HN 0.215 nan 8.280 nan 0.000 0.498 132 S N -0.689 114.880 115.700 -0.219 0.000 2.406 132 S HA -0.156 4.315 4.470 0.001 0.000 0.228 132 S C 1.993 176.526 174.600 -0.112 0.000 1.020 132 S CA 1.429 59.549 58.200 -0.134 0.000 0.965 132 S CB -0.862 62.373 63.200 0.058 0.000 0.798 132 S HN 0.774 nan 8.310 nan 0.000 0.488 133 T N 1.372 115.830 114.554 -0.159 0.000 2.770 133 T HA 0.103 4.454 4.350 0.001 0.000 0.263 133 T C 1.774 176.216 174.700 -0.430 0.000 1.039 133 T CA 0.788 62.752 62.100 -0.226 0.000 1.142 133 T CB -0.656 68.121 68.868 -0.152 0.000 0.868 133 T HN 0.320 nan 8.240 nan 0.000 0.435 134 I N 1.242 121.516 120.570 -0.492 0.000 2.315 134 I HA -0.059 4.112 4.170 0.001 0.000 0.248 134 I C 2.903 178.804 176.117 -0.360 0.000 1.117 134 I CA 1.182 62.139 61.300 -0.570 0.000 1.404 134 I CB -0.331 37.428 38.000 -0.402 0.000 1.071 134 I HN 0.255 nan 8.210 nan 0.000 0.419 135 K N 1.471 121.695 120.400 -0.293 0.000 2.057 135 K HA -0.209 4.112 4.320 0.001 0.000 0.207 135 K C 2.227 178.780 176.600 -0.079 0.000 1.049 135 K CA 1.567 57.760 56.287 -0.156 0.000 0.931 135 K CB -0.109 32.288 32.500 -0.172 0.000 0.714 135 K HN 0.283 nan 8.250 nan 0.000 0.440 136 A N 1.710 124.413 122.820 -0.195 0.000 1.908 136 A HA -0.171 4.150 4.320 0.001 0.000 0.218 136 A C 2.061 179.448 177.584 -0.329 0.000 1.181 136 A CA 1.446 53.267 52.037 -0.360 0.000 0.627 136 A CB -0.510 18.248 19.000 -0.405 0.000 0.818 136 A HN 0.298 nan 8.150 nan 0.000 0.445 137 I N -0.239 120.118 120.570 -0.355 0.000 2.142 137 I HA -0.249 3.922 4.170 0.001 0.000 0.240 137 I C 3.004 178.945 176.117 -0.294 0.000 1.078 137 I CA 1.537 62.615 61.300 -0.369 0.000 1.343 137 I CB -1.547 36.187 38.000 -0.444 0.000 1.046 137 I HN 0.382 nan 8.210 nan 0.000 0.405 138 A N 0.334 123.022 122.820 -0.220 0.000 1.883 138 A HA -0.233 4.088 4.320 0.001 0.000 0.217 138 A C 2.187 179.710 177.584 -0.101 0.000 1.186 138 A CA 1.545 53.503 52.037 -0.133 0.000 0.624 138 A CB -0.667 18.278 19.000 -0.093 0.000 0.822 138 A HN 0.550 nan 8.150 nan 0.000 0.444 139 Q N -1.907 117.847 119.800 -0.076 0.000 2.389 139 Q HA -0.023 4.318 4.340 0.001 0.000 0.204 139 Q C 1.793 177.736 176.000 -0.096 0.000 0.944 139 Q CA 1.233 57.030 55.803 -0.011 0.000 0.908 139 Q CB 0.007 28.829 28.738 0.139 0.000 1.002 139 Q HN 0.618 nan 8.270 nan 0.000 0.493 140 T N -0.360 114.051 114.554 -0.239 0.000 3.039 140 T HA 0.041 4.392 4.350 0.001 0.000 0.250 140 T C 1.535 176.076 174.700 -0.265 0.000 1.052 140 T CA 0.527 62.430 62.100 -0.329 0.000 1.125 140 T CB 0.326 68.926 68.868 -0.448 0.000 0.908 140 T HN -0.040 nan 8.240 nan 0.000 0.473 141 K N -0.183 120.022 120.400 -0.325 0.000 2.306 141 K HA 0.457 4.777 4.320 0.001 0.000 0.200 141 K C 1.205 177.683 176.600 -0.204 0.000 1.083 141 K CA 0.822 56.806 56.287 -0.505 0.000 0.959 141 K CB 0.779 32.635 32.500 -1.074 0.000 0.994 141 K HN 0.455 nan 8.250 nan 0.000 0.492 142 G N 0.237 108.988 108.800 -0.082 0.000 2.250 142 G HA2 -0.154 3.806 3.960 0.001 0.000 0.252 142 G HA3 -0.154 3.806 3.960 0.001 0.000 0.252 142 G C -1.108 173.853 174.900 0.102 0.000 1.325 142 G CA -0.697 44.458 45.100 0.092 0.000 1.091 142 G HN -0.094 nan 8.290 nan 0.000 0.476 143 T N 1.852 116.481 114.554 0.125 0.000 2.829 143 T HA 0.500 4.851 4.350 0.001 0.000 0.293 143 T C 0.061 174.838 174.700 0.130 0.000 0.970 143 T CA 1.180 63.312 62.100 0.053 0.000 1.168 143 T CB 0.256 69.134 68.868 0.016 0.000 0.911 143 T HN 0.698 nan 8.240 nan 0.000 0.535 144 T N 3.195 117.788 114.554 0.065 0.000 2.824 144 T HA 0.631 4.982 4.350 0.001 0.000 0.282 144 T C -0.018 174.781 174.700 0.164 0.000 0.993 144 T CA -0.688 61.500 62.100 0.147 0.000 0.967 144 T CB 1.545 70.472 68.868 0.099 0.000 0.960 144 T HN 0.674 nan 8.240 nan 0.000 0.441 145 A N 2.640 125.599 122.820 0.230 0.000 2.327 145 A HA 0.704 5.024 4.320 0.001 0.000 0.283 145 A C -0.277 177.438 177.584 0.218 0.000 1.127 145 A CA -0.507 51.675 52.037 0.241 0.000 0.810 145 A CB 0.443 19.558 19.000 0.191 0.000 1.066 145 A HN 0.679 nan 8.150 nan 0.000 0.492 146 V N 3.881 123.917 119.914 0.205 0.000 2.409 146 V HA 0.304 4.425 4.120 0.001 0.000 0.291 146 V C -0.414 175.745 176.094 0.108 0.000 1.020 146 V CA -0.091 62.344 62.300 0.226 0.000 0.848 146 V CB 1.242 33.248 31.823 0.305 0.000 0.990 146 V HN 0.713 nan 8.190 nan 0.000 0.430 147 I N 5.877 126.493 120.570 0.076 0.000 2.306 147 I HA 0.352 4.523 4.170 0.001 0.000 0.288 147 I C 0.278 176.354 176.117 -0.068 0.000 1.036 147 I CA -0.191 61.072 61.300 -0.062 0.000 1.221 147 I CB 1.061 39.011 38.000 -0.083 0.000 1.385 147 I HN 0.725 nan 8.210 nan 0.000 0.472 148 Q N 6.193 125.909 119.800 -0.141 0.000 2.325 148 Q HA 0.495 4.836 4.340 0.001 0.000 0.262 148 Q C -1.345 174.561 176.000 -0.158 0.000 0.968 148 Q CA -0.589 55.178 55.803 -0.061 0.000 0.877 148 Q CB 1.257 29.915 28.738 -0.134 0.000 1.253 148 Q HN 0.382 nan 8.270 nan 0.000 0.448 149 F N 2.500 122.447 119.950 -0.006 0.000 2.445 149 F HA 0.391 4.918 4.527 0.001 0.000 0.359 149 F C 0.245 176.042 175.800 -0.005 0.000 1.101 149 F CA 0.200 58.190 58.000 -0.017 0.000 1.177 149 F CB 1.001 39.992 39.000 -0.015 0.000 1.110 149 F HN 0.633 nan 8.300 nan 0.000 0.522 150 D N 1.419 121.874 120.400 0.092 0.000 2.747 150 D HA 0.252 4.893 4.640 0.001 0.000 0.218 150 D C 0.109 176.368 176.300 -0.069 0.000 1.230 150 D CA -0.347 53.682 54.000 0.050 0.000 0.774 150 D CB 1.868 42.700 40.800 0.054 0.000 1.667 150 D HN 0.471 nan 8.370 nan 0.000 0.499 151 A N 2.462 125.194 122.820 -0.147 0.000 2.014 151 A HA -0.001 4.320 4.320 0.001 0.000 0.218 151 A C 0.388 177.636 177.584 -0.561 0.000 1.163 151 A CA 1.231 53.031 52.037 -0.394 0.000 0.652 151 A CB -0.310 18.366 19.000 -0.540 0.000 0.808 151 A HN 0.583 nan 8.150 nan 0.000 0.449 152 H N -2.790 116.235 119.070 -0.076 0.000 2.573 152 H HA 0.497 5.054 4.556 0.001 0.000 0.351 152 H C 0.647 175.913 175.328 -0.103 0.000 1.163 152 H CA -0.769 55.225 56.048 -0.090 0.000 1.205 152 H CB 0.762 30.528 29.762 0.008 0.000 1.605 152 H HN 0.177 nan 8.280 nan 0.000 0.525 153 H N 0.978 120.133 119.070 0.141 0.000 2.423 153 H HA -0.085 4.471 4.556 0.001 0.000 0.297 153 H C 0.130 175.502 175.328 0.073 0.000 1.075 153 H CA 1.348 57.437 56.048 0.067 0.000 1.342 153 H CB 0.112 29.931 29.762 0.096 0.000 1.395 153 H HN 0.748 nan 8.280 nan 0.000 0.530 154 D N -0.560 119.961 120.400 0.203 0.000 2.723 154 D HA -0.125 4.515 4.640 0.001 0.000 0.236 154 D C 0.399 176.738 176.300 0.065 0.000 1.138 154 D CA 0.839 54.930 54.000 0.151 0.000 0.676 154 D CB -1.540 39.477 40.800 0.363 0.000 1.069 154 D HN 0.380 nan 8.370 nan 0.000 0.430 155 V N -2.197 117.622 119.914 -0.159 0.000 2.940 155 V HA 0.282 4.403 4.120 0.001 0.000 0.366 155 V C 0.961 176.570 176.094 -0.809 0.000 1.353 155 V CA -0.652 61.432 62.300 -0.361 0.000 1.232 155 V CB 0.156 31.842 31.823 -0.228 0.000 1.278 155 V HN 0.043 nan 8.190 nan 0.000 0.546 156 R N 2.987 122.990 120.500 -0.829 0.000 2.640 156 R HA 0.136 4.477 4.340 0.001 0.000 0.270 156 R C 0.571 176.616 176.300 -0.424 0.000 1.024 156 R CA 0.437 55.977 56.100 -0.933 0.000 1.085 156 R CB 0.434 30.469 30.300 -0.442 0.000 0.963 156 R HN 0.867 nan 8.270 nan 0.000 0.426 157 N N 0.184 118.799 118.700 -0.142 0.000 2.344 157 N HA -0.064 4.676 4.740 0.001 0.000 0.236 157 N C 0.074 175.538 175.510 -0.076 0.000 1.279 157 N CA 0.216 53.233 53.050 -0.054 0.000 0.882 157 N CB 0.571 39.100 38.487 0.070 0.000 1.110 157 N HN 0.343 nan 8.380 nan 0.000 0.436 158 T N 0.166 114.673 114.554 -0.078 0.000 3.037 158 T HA 0.039 4.389 4.350 0.001 0.000 0.251 158 T C 0.694 175.363 174.700 -0.053 0.000 1.079 158 T CA 0.417 62.466 62.100 -0.085 0.000 1.067 158 T CB -0.169 68.632 68.868 -0.112 0.000 0.948 158 T HN 0.594 nan 8.240 nan 0.000 0.496 159 E N 1.339 121.521 120.200 -0.029 0.000 2.274 159 E HA -0.058 4.293 4.350 0.001 0.000 0.194 159 E C 1.567 178.160 176.600 -0.011 0.000 0.996 159 E CA 0.729 57.118 56.400 -0.017 0.000 0.840 159 E CB 0.056 29.753 29.700 -0.005 0.000 0.772 159 E HN 0.318 nan 8.360 nan 0.000 0.491 160 D N -0.441 119.957 120.400 -0.003 0.000 2.162 160 D HA -0.012 4.629 4.640 0.001 0.000 0.203 160 D C 1.530 177.827 176.300 -0.005 0.000 0.967 160 D CA 1.329 55.332 54.000 0.004 0.000 0.840 160 D CB 0.149 40.962 40.800 0.022 0.000 0.972 160 D HN 0.294 nan 8.370 nan 0.000 0.482 161 G N -1.088 107.703 108.800 -0.015 0.000 4.008 161 G HA2 0.458 4.418 3.960 0.001 0.000 0.278 161 G HA3 0.458 4.418 3.960 0.001 0.000 0.278 161 G C 0.768 175.647 174.900 -0.035 0.000 1.021 161 G CA 0.355 45.443 45.100 -0.021 0.000 0.833 161 G HN 0.518 nan 8.290 nan 0.000 0.454 162 G N 0.883 109.656 108.800 -0.044 0.000 2.642 162 G HA2 -0.138 3.823 3.960 0.001 0.000 0.231 162 G HA3 -0.138 3.823 3.960 0.001 0.000 0.231 162 G C -2.558 172.300 174.900 -0.069 0.000 1.338 162 G CA -0.265 44.799 45.100 -0.060 0.000 0.883 162 G HN 0.254 nan 8.290 nan 0.000 0.570 163 P HA 0.279 nan 4.420 nan 0.000 0.237 163 P C 0.810 178.115 177.300 0.008 0.000 1.788 163 P CA 0.624 63.692 63.100 -0.054 0.000 1.061 163 P CB -0.381 31.328 31.700 0.015 0.000 1.967 164 T N -1.251 113.282 114.554 -0.035 0.000 2.754 164 T HA 0.067 4.417 4.350 0.001 0.000 0.286 164 T C 1.631 176.317 174.700 -0.023 0.000 0.997 164 T CA -0.573 61.516 62.100 -0.020 0.000 0.982 164 T CB 0.366 69.214 68.868 -0.034 0.000 1.027 164 T HN 0.156 nan 8.240 nan 0.000 0.529 165 N N 0.166 118.859 118.700 -0.011 0.000 2.430 165 N HA -0.029 4.712 4.740 0.001 0.000 0.186 165 N C 1.811 177.302 175.510 -0.032 0.000 1.032 165 N CA 1.413 54.456 53.050 -0.013 0.000 0.893 165 N CB -1.127 37.361 38.487 0.002 0.000 0.957 165 N HN 0.826 nan 8.380 nan 0.000 0.442 166 G N -0.074 108.691 108.800 -0.058 0.000 2.511 166 G HA2 -0.143 3.817 3.960 0.001 0.000 0.217 166 G HA3 -0.143 3.817 3.960 0.001 0.000 0.217 166 G C 1.404 176.232 174.900 -0.120 0.000 1.133 166 G CA 1.136 46.185 45.100 -0.085 0.000 0.792 166 G HN 0.596 nan 8.290 nan 0.000 0.539 167 T N -1.506 112.967 114.554 -0.134 0.000 3.060 167 T HA 0.187 4.538 4.350 0.001 0.000 0.249 167 T C 0.128 174.710 174.700 -0.197 0.000 1.079 167 T CA 0.214 62.203 62.100 -0.186 0.000 1.013 167 T CB 0.134 68.886 68.868 -0.194 0.000 0.975 167 T HN 0.164 nan 8.240 nan 0.000 0.518 168 P HA -0.087 nan 4.420 nan 0.000 0.216 168 P C 0.886 177.970 177.300 -0.361 0.000 1.150 168 P CA 1.062 63.965 63.100 -0.328 0.000 0.837 168 P CB -0.309 31.125 31.700 -0.443 0.000 0.786 169 F N -0.507 119.437 119.950 -0.010 0.000 2.615 169 F HA 0.106 4.634 4.527 0.001 0.000 0.297 169 F C 2.796 178.593 175.800 -0.003 0.000 1.124 169 F CA 0.203 58.217 58.000 0.024 0.000 1.451 169 F CB -0.662 38.370 39.000 0.054 0.000 1.103 169 F HN -0.207 nan 8.300 nan 0.000 0.569 170 R N 1.125 121.625 120.500 -0.000 0.000 2.075 170 R HA -0.094 4.247 4.340 0.001 0.000 0.230 170 R C 2.285 178.561 176.300 -0.040 0.000 1.140 170 R CA 1.639 57.658 56.100 -0.134 0.000 0.928 170 R CB -0.401 29.702 30.300 -0.327 0.000 0.834 170 R HN 0.061 nan 8.270 nan 0.000 0.429 171 R N -0.363 120.058 120.500 -0.131 0.000 2.096 171 R HA -0.166 4.174 4.340 0.001 0.000 0.240 171 R C 2.168 178.523 176.300 0.091 0.000 1.139 171 R CA 1.718 57.720 56.100 -0.164 0.000 0.952 171 R CB -0.658 29.264 30.300 -0.631 0.000 0.854 171 R HN 0.155 nan 8.270 nan 0.000 0.436 172 L N 0.275 121.599 121.223 0.169 0.000 2.012 172 L HA -0.189 4.152 4.340 0.001 0.000 0.210 172 L C 2.107 179.055 176.870 0.131 0.000 1.073 172 L CA 1.616 56.573 54.840 0.195 0.000 0.748 172 L CB -0.646 41.487 42.059 0.123 0.000 0.891 172 L HN 0.132 nan 8.230 nan 0.000 0.431 173 L N -1.029 120.256 121.223 0.103 0.000 2.044 173 L HA -0.140 4.201 4.340 0.001 0.000 0.205 173 L C 2.197 179.097 176.870 0.051 0.000 1.075 173 L CA 1.386 56.226 54.840 -0.000 0.000 0.747 173 L CB -0.977 40.946 42.059 -0.227 0.000 0.903 173 L HN 0.209 nan 8.230 nan 0.000 0.435 174 D N 0.011 120.481 120.400 0.118 0.000 2.123 174 D HA -0.173 4.468 4.640 0.001 0.000 0.196 174 D C 1.651 178.026 176.300 0.124 0.000 0.992 174 D CA 1.127 55.224 54.000 0.162 0.000 0.833 174 D CB 0.008 40.891 40.800 0.139 0.000 0.954 174 D HN 0.437 nan 8.370 nan 0.000 0.455 175 E N 0.495 120.761 120.200 0.110 0.000 2.445 175 E HA 0.039 4.390 4.350 0.001 0.000 0.189 175 E C -0.328 176.323 176.600 0.085 0.000 1.069 175 E CA -0.064 56.395 56.400 0.098 0.000 0.871 175 E CB -0.007 29.769 29.700 0.126 0.000 0.991 175 E HN 0.299 nan 8.360 nan 0.000 0.481 176 E N 0.223 120.478 120.200 0.091 0.000 2.403 176 E HA -0.251 4.099 4.350 0.001 0.000 0.241 176 E C 0.818 177.448 176.600 0.049 0.000 1.201 176 E CA -0.024 56.422 56.400 0.076 0.000 0.721 176 E CB -0.834 28.907 29.700 0.069 0.000 1.245 176 E HN 0.417 nan 8.360 nan 0.000 0.392 177 I N -0.276 120.325 120.570 0.051 0.000 2.546 177 I HA -0.023 4.148 4.170 0.001 0.000 0.255 177 I C 1.522 177.641 176.117 0.004 0.000 1.163 177 I CA 1.346 62.657 61.300 0.018 0.000 1.457 177 I CB -0.632 37.367 38.000 -0.002 0.000 1.092 177 I HN 0.274 nan 8.210 nan 0.000 0.434 178 I N -2.575 118.012 120.570 0.029 0.000 3.195 178 I HA 0.562 4.733 4.170 0.001 0.000 0.313 178 I C -0.919 175.228 176.117 0.049 0.000 1.237 178 I CA -1.023 60.287 61.300 0.016 0.000 0.963 178 I CB 2.261 40.305 38.000 0.073 0.000 1.278 178 I HN -0.334 nan 8.210 nan 0.000 0.460 179 E N 1.385 121.616 120.200 0.052 0.000 2.204 179 E HA 0.471 4.822 4.350 0.001 0.000 0.276 179 E C 0.871 177.606 176.600 0.224 0.000 0.974 179 E CA 0.211 56.714 56.400 0.171 0.000 0.815 179 E CB 1.870 31.726 29.700 0.259 0.000 1.119 179 E HN 0.784 nan 8.360 nan 0.000 0.393 180 G N 2.233 111.147 108.800 0.189 0.000 2.574 180 G HA2 -0.375 3.586 3.960 0.001 0.000 0.220 180 G HA3 -0.375 3.586 3.960 0.001 0.000 0.220 180 G C 0.859 175.829 174.900 0.117 0.000 1.173 180 G CA 1.137 46.322 45.100 0.142 0.000 0.772 180 G HN 0.538 nan 8.290 nan 0.000 0.585 181 Q N 0.190 120.055 119.800 0.109 0.000 2.500 181 Q HA 0.032 4.373 4.340 0.001 0.000 0.213 181 Q C 1.632 177.577 176.000 -0.091 0.000 0.974 181 Q CA 0.947 56.751 55.803 0.001 0.000 0.918 181 Q CB -0.344 28.366 28.738 -0.047 0.000 0.980 181 Q HN 0.707 nan 8.270 nan 0.000 0.505 182 H N -0.801 118.297 119.070 0.047 0.000 2.551 182 H HA 0.253 4.809 4.556 0.001 0.000 0.271 182 H C -0.150 175.209 175.328 0.052 0.000 0.984 182 H CA -0.133 55.947 56.048 0.053 0.000 1.164 182 H CB 0.719 30.520 29.762 0.065 0.000 1.437 182 H HN 0.200 nan 8.280 nan 0.000 0.550 183 L N 1.976 123.273 121.223 0.123 0.000 2.272 183 L HA 0.354 4.694 4.340 0.001 0.000 0.289 183 L C -0.739 176.132 176.870 0.002 0.000 1.032 183 L CA -0.499 54.373 54.840 0.053 0.000 0.810 183 L CB 1.068 43.136 42.059 0.016 0.000 1.205 183 L HN 0.017 nan 8.230 nan 0.000 0.422 184 I N 4.976 125.530 120.570 -0.027 0.000 2.354 184 I HA 0.246 4.417 4.170 0.001 0.000 0.286 184 I C -0.398 175.649 176.117 -0.116 0.000 1.007 184 I CA -0.421 60.854 61.300 -0.042 0.000 1.167 184 I CB 1.548 39.514 38.000 -0.057 0.000 1.320 184 I HN 0.540 nan 8.210 nan 0.000 0.458 185 Q N 7.279 127.036 119.800 -0.072 0.000 2.331 185 Q HA 0.546 4.887 4.340 0.001 0.000 0.257 185 Q C -1.141 174.800 176.000 -0.099 0.000 0.957 185 Q CA -0.464 55.268 55.803 -0.117 0.000 0.923 185 Q CB 2.029 30.728 28.738 -0.065 0.000 1.212 185 Q HN 0.557 nan 8.270 nan 0.000 0.443 186 L N 1.218 122.304 121.223 -0.228 0.000 2.305 186 L HA 0.595 4.936 4.340 0.001 0.000 0.284 186 L C 0.851 177.652 176.870 -0.114 0.000 1.013 186 L CA -0.429 54.279 54.840 -0.221 0.000 0.819 186 L CB 1.436 43.190 42.059 -0.508 0.000 1.227 186 L HN 0.968 nan 8.230 nan 0.000 0.417 187 G N 2.821 111.583 108.800 -0.062 0.000 2.168 187 G HA2 -0.179 3.782 3.960 0.001 0.000 0.197 187 G HA3 -0.179 3.782 3.960 0.001 0.000 0.197 187 G C 0.117 174.949 174.900 -0.112 0.000 0.997 187 G CA -0.830 44.236 45.100 -0.057 0.000 0.658 187 G HN 0.379 nan 8.290 nan 0.000 0.513 188 I N 1.079 121.567 120.570 -0.137 0.000 2.741 188 I HA 0.178 4.349 4.170 0.001 0.000 0.288 188 I C 1.017 177.018 176.117 -0.194 0.000 1.192 188 I CA 0.590 61.754 61.300 -0.227 0.000 1.426 188 I CB 0.445 38.282 38.000 -0.272 0.000 1.367 188 I HN 0.287 nan 8.210 nan 0.000 0.563 189 R N 4.084 124.446 120.500 -0.231 0.000 2.637 189 R HA 0.284 4.625 4.340 0.001 0.000 0.291 189 R C -0.306 175.904 176.300 -0.151 0.000 0.963 189 R CA -0.808 55.189 56.100 -0.172 0.000 0.901 189 R CB 1.455 31.646 30.300 -0.181 0.000 1.160 189 R HN 0.575 nan 8.270 nan 0.000 0.457 190 E N 3.014 123.129 120.200 -0.141 0.000 2.417 190 E HA -0.048 4.303 4.350 0.001 0.000 0.261 190 E C -0.727 175.788 176.600 -0.143 0.000 1.000 190 E CA 0.677 56.926 56.400 -0.251 0.000 0.919 190 E CB 0.010 29.546 29.700 -0.273 0.000 0.955 190 E HN 0.620 nan 8.360 nan 0.000 0.455 191 F N 1.847 121.796 119.950 -0.002 0.000 2.840 191 F HA -0.308 4.220 4.527 0.001 0.000 0.310 191 F C 1.158 176.975 175.800 0.029 0.000 0.688 191 F CA 0.839 58.848 58.000 0.016 0.000 1.286 191 F CB -1.658 37.351 39.000 0.014 0.000 1.612 191 F HN 0.430 nan 8.300 nan 0.000 0.335 192 S N -0.681 115.080 115.700 0.101 0.000 2.540 192 S HA 0.186 4.657 4.470 0.001 0.000 0.218 192 S C 0.539 175.254 174.600 0.192 0.000 0.977 192 S CA -0.049 58.215 58.200 0.106 0.000 0.918 192 S CB 0.165 63.267 63.200 -0.162 0.000 0.806 192 S HN 0.333 nan 8.310 nan 0.000 0.496 193 N N 0.814 119.601 118.700 0.145 0.000 2.571 193 N HA 0.357 5.098 4.740 0.001 0.000 0.273 193 N C -1.082 174.543 175.510 0.191 0.000 1.340 193 N CA -0.326 52.846 53.050 0.203 0.000 0.789 193 N CB 2.087 40.676 38.487 0.170 0.000 1.514 193 N HN 0.212 nan 8.380 nan 0.000 0.499 194 S N -0.926 114.912 115.700 0.230 0.000 2.593 194 S HA 0.193 4.664 4.470 0.001 0.000 0.297 194 S C 0.936 175.573 174.600 0.061 0.000 1.112 194 S CA -0.508 57.753 58.200 0.101 0.000 1.043 194 S CB 2.604 65.798 63.200 -0.011 0.000 1.054 194 S HN 0.639 nan 8.310 nan 0.000 0.516 195 Q N 1.513 121.317 119.800 0.007 0.000 2.077 195 Q HA -0.198 4.143 4.340 0.001 0.000 0.206 195 Q C 2.170 178.154 176.000 -0.026 0.000 0.989 195 Q CA 2.084 57.885 55.803 -0.003 0.000 0.853 195 Q CB -0.667 28.063 28.738 -0.014 0.000 0.907 195 Q HN 0.989 nan 8.270 nan 0.000 0.418 196 A N -0.619 122.128 122.820 -0.121 0.000 1.969 196 A HA -0.158 4.163 4.320 0.001 0.000 0.218 196 A C 1.536 179.108 177.584 -0.020 0.000 1.169 196 A CA 1.122 53.077 52.037 -0.137 0.000 0.635 196 A CB -0.558 18.274 19.000 -0.281 0.000 0.810 196 A HN 0.486 nan 8.150 nan 0.000 0.445 197 Y N -0.360 119.981 120.300 0.070 0.000 2.314 197 Y HA -0.018 4.533 4.550 0.001 0.000 0.294 197 Y C 2.293 178.181 175.900 -0.020 0.000 1.119 197 Y CA 0.585 58.727 58.100 0.069 0.000 1.179 197 Y CB -0.733 37.784 38.460 0.095 0.000 1.025 197 Y HN 0.551 nan 8.280 nan 0.000 0.541 198 E N 0.354 120.608 120.200 0.090 0.000 2.118 198 E HA -0.235 4.116 4.350 0.001 0.000 0.195 198 E C 2.265 178.821 176.600 -0.074 0.000 0.992 198 E CA 1.243 57.553 56.400 -0.151 0.000 0.804 198 E CB -0.088 29.641 29.700 0.048 0.000 0.741 198 E HN 0.373 nan 8.360 nan 0.000 0.458 199 A N 0.379 123.216 122.820 0.028 0.000 1.873 199 A HA -0.194 4.127 4.320 0.001 0.000 0.215 199 A C 2.054 179.685 177.584 0.079 0.000 1.186 199 A CA 1.436 53.494 52.037 0.036 0.000 0.616 199 A CB -1.070 17.954 19.000 0.040 0.000 0.823 199 A HN 0.591 nan 8.150 nan 0.000 0.442 200 Y N 0.796 121.127 120.300 0.051 0.000 2.081 200 Y HA -0.248 4.303 4.550 0.001 0.000 0.280 200 Y C 2.644 178.611 175.900 0.112 0.000 1.163 200 Y CA 1.945 60.114 58.100 0.116 0.000 1.135 200 Y CB -0.498 38.068 38.460 0.177 0.000 0.970 200 Y HN 0.312 nan 8.280 nan 0.000 0.498 201 A N 0.114 123.021 122.820 0.145 0.000 1.902 201 A HA -0.180 4.141 4.320 0.001 0.000 0.217 201 A C 2.215 179.770 177.584 -0.048 0.000 1.181 201 A CA 1.937 53.982 52.037 0.013 0.000 0.623 201 A CB -0.566 18.330 19.000 -0.174 0.000 0.818 201 A HN 0.548 nan 8.150 nan 0.000 0.443 202 K N -0.569 119.790 120.400 -0.069 0.000 2.025 202 K HA -0.122 4.198 4.320 0.001 0.000 0.207 202 K C 2.075 178.631 176.600 -0.074 0.000 1.049 202 K CA 1.507 57.757 56.287 -0.063 0.000 0.933 202 K CB -0.156 32.309 32.500 -0.058 0.000 0.714 202 K HN 0.199 nan 8.250 nan 0.000 0.438 203 K N 0.344 120.685 120.400 -0.098 0.000 2.173 203 K HA -0.180 4.140 4.320 0.001 0.000 0.207 203 K C 1.415 177.871 176.600 -0.241 0.000 1.046 203 K CA 1.572 57.760 56.287 -0.166 0.000 0.929 203 K CB -0.226 32.155 32.500 -0.199 0.000 0.720 203 K HN 0.270 nan 8.250 nan 0.000 0.453 204 H N -0.862 118.076 119.070 -0.220 0.000 2.526 204 H HA 0.203 4.759 4.556 0.001 0.000 0.274 204 H C -0.380 174.892 175.328 -0.094 0.000 0.999 204 H CA 0.164 56.102 56.048 -0.184 0.000 1.157 204 H CB -0.058 29.549 29.762 -0.258 0.000 1.407 204 H HN 0.276 nan 8.280 nan 0.000 0.568 205 N N -0.549 118.148 118.700 -0.005 0.000 2.725 205 N HA -0.193 4.548 4.740 0.001 0.000 0.249 205 N C -0.463 175.052 175.510 0.008 0.000 1.103 205 N CA 0.442 53.486 53.050 -0.009 0.000 0.707 205 N CB -0.934 37.546 38.487 -0.012 0.000 1.043 205 N HN 0.138 nan 8.380 nan 0.000 0.553 206 V N 0.738 120.661 119.914 0.015 0.000 2.740 206 V HA 0.048 4.169 4.120 0.001 0.000 0.303 206 V C 0.359 176.444 176.094 -0.015 0.000 1.054 206 V CA -0.396 61.911 62.300 0.012 0.000 1.106 206 V CB 0.676 32.506 31.823 0.012 0.000 0.957 206 V HN 0.248 nan 8.190 nan 0.000 0.486 207 N N 7.161 125.856 118.700 -0.009 0.000 2.399 207 N HA 0.261 5.001 4.740 0.001 0.000 0.259 207 N C -0.599 174.894 175.510 -0.029 0.000 1.160 207 N CA 0.180 53.218 53.050 -0.020 0.000 0.946 207 N CB 0.659 39.179 38.487 0.056 0.000 1.156 207 N HN 0.551 nan 8.380 nan 0.000 0.489 208 I N 3.331 123.811 120.570 -0.151 0.000 2.330 208 I HA 0.150 4.321 4.170 0.001 0.000 0.289 208 I C 0.080 176.012 176.117 -0.308 0.000 1.001 208 I CA -0.498 60.737 61.300 -0.109 0.000 1.193 208 I CB 0.701 38.693 38.000 -0.013 0.000 1.345 208 I HN 0.259 nan 8.210 nan 0.000 0.461 209 H N 4.856 123.898 119.070 -0.048 0.000 2.638 209 H HA 0.265 4.822 4.556 0.001 0.000 0.317 209 H C 0.142 175.428 175.328 -0.070 0.000 1.006 209 H CA -0.488 55.526 56.048 -0.058 0.000 1.222 209 H CB 1.629 31.347 29.762 -0.073 0.000 1.419 209 H HN 0.583 nan 8.280 nan 0.000 0.489 215 R N 1.628 122.128 120.500 0.000 0.000 2.148 215 R HA -0.017 4.324 4.340 0.001 0.000 0.227 215 R C 1.512 177.814 176.300 0.004 0.000 1.103 215 R CA 1.183 57.286 56.100 0.006 0.000 0.983 215 R CB -0.103 30.203 30.300 0.008 0.000 0.874 215 R HN 0.505 nan 8.270 nan 0.000 0.451 216 E N 0.152 120.353 120.200 0.002 0.000 2.112 216 E HA -0.128 4.222 4.350 0.001 0.000 0.190 216 E C 1.750 178.349 176.600 -0.002 0.000 0.979 216 E CA 0.852 57.253 56.400 0.001 0.000 0.814 216 E CB 0.165 29.866 29.700 0.001 0.000 0.762 216 E HN 0.137 nan 8.360 nan 0.000 0.460 217 K N -0.384 120.014 120.400 -0.003 0.000 2.348 217 K HA 0.098 4.419 4.320 0.001 0.000 0.194 217 K C -0.001 176.585 176.600 -0.023 0.000 1.052 217 K CA 0.759 57.039 56.287 -0.011 0.000 1.004 217 K CB 0.964 33.460 32.500 -0.006 0.000 0.873 217 K HN 0.154 nan 8.250 nan 0.000 0.523 218 G N 1.029 109.816 108.800 -0.021 0.000 2.907 218 G HA2 -0.196 3.765 3.960 0.001 0.000 0.686 218 G HA3 -0.196 3.765 3.960 0.001 0.000 0.686 218 G C -0.117 174.757 174.900 -0.044 0.000 1.115 218 G CA -0.244 44.839 45.100 -0.029 0.000 0.760 218 G HN 0.128 nan 8.290 nan 0.000 0.620 219 L N 2.713 123.915 121.223 -0.034 0.000 2.012 219 L HA 0.006 4.347 4.340 0.001 0.000 0.210 219 L C 2.858 179.684 176.870 -0.073 0.000 1.073 219 L CA 2.208 57.026 54.840 -0.036 0.000 0.748 219 L CB -0.544 41.522 42.059 0.011 0.000 0.891 219 L HN 0.725 nan 8.230 nan 0.000 0.431 220 I N 0.026 120.539 120.570 -0.096 0.000 2.202 220 I HA -0.159 4.012 4.170 0.001 0.000 0.242 220 I C -0.023 175.968 176.117 -0.210 0.000 1.091 220 I CA 1.396 62.584 61.300 -0.186 0.000 1.368 220 I CB -2.641 35.220 38.000 -0.233 0.000 1.058 220 I HN 0.235 nan 8.210 nan 0.000 0.410 221 P HA -0.105 nan 4.420 nan 0.000 0.215 221 P C 1.797 179.029 177.300 -0.113 0.000 1.153 221 P CA 1.682 64.709 63.100 -0.122 0.000 0.853 221 P CB -0.185 31.466 31.700 -0.081 0.000 0.788 222 T N -0.159 114.324 114.554 -0.119 0.000 2.635 222 T HA -0.182 4.169 4.350 0.001 0.000 0.267 222 T C 1.778 176.342 174.700 -0.226 0.000 1.040 222 T CA 1.373 63.372 62.100 -0.168 0.000 1.156 222 T CB -1.049 67.695 68.868 -0.205 0.000 0.863 222 T HN 0.067 nan 8.240 nan 0.000 0.430 223 I N 0.589 121.045 120.570 -0.190 0.000 2.163 223 I HA -0.189 3.982 4.170 0.001 0.000 0.243 223 I C 2.559 178.644 176.117 -0.054 0.000 1.085 223 I CA 1.396 62.619 61.300 -0.128 0.000 1.347 223 I CB -0.279 37.697 38.000 -0.039 0.000 1.044 223 I HN 0.161 nan 8.210 nan 0.000 0.408 224 K N 0.433 120.786 120.400 -0.079 0.000 2.281 224 K HA -0.242 4.078 4.320 0.001 0.000 0.203 224 K C 1.928 178.528 176.600 -0.001 0.000 1.046 224 K CA 1.731 58.005 56.287 -0.022 0.000 0.938 224 K CB -0.079 32.364 32.500 -0.095 0.000 0.737 224 K HN 0.571 nan 8.250 nan 0.000 0.458 225 E N 0.162 120.343 120.200 -0.031 0.000 2.166 225 E HA -0.069 4.282 4.350 0.001 0.000 0.192 225 E C 1.929 178.526 176.600 -0.005 0.000 0.967 225 E CA 0.448 56.840 56.400 -0.014 0.000 0.840 225 E CB -0.080 29.613 29.700 -0.013 0.000 0.795 225 E HN 0.246 nan 8.360 nan 0.000 0.470 226 I N 0.303 120.859 120.570 -0.024 0.000 3.228 226 I HA -0.022 4.149 4.170 0.001 0.000 0.279 226 I C 2.025 178.137 176.117 -0.008 0.000 1.221 226 I CA 0.082 61.381 61.300 -0.001 0.000 1.458 226 I CB 0.302 38.322 38.000 0.032 0.000 1.105 226 I HN 0.151 nan 8.210 nan 0.000 0.445 227 L N 2.215 123.435 121.223 -0.006 0.000 2.027 227 L HA 0.003 4.344 4.340 0.001 0.000 0.206 227 L C -0.747 176.129 176.870 0.010 0.000 1.074 227 L CA 2.274 57.120 54.840 0.010 0.000 0.745 227 L CB -1.699 40.391 42.059 0.051 0.000 0.898 227 L HN 0.085 nan 8.230 nan 0.000 0.433 228 P HA -0.125 nan 4.420 nan 0.000 0.216 228 P C 2.033 179.329 177.300 -0.007 0.000 1.150 228 P CA 1.401 64.505 63.100 0.007 0.000 0.837 228 P CB -0.067 31.642 31.700 0.014 0.000 0.786 229 V N -0.737 119.170 119.914 -0.011 0.000 2.407 229 V HA -0.182 3.938 4.120 0.001 0.000 0.248 229 V C 2.377 178.441 176.094 -0.050 0.000 1.055 229 V CA 1.741 64.026 62.300 -0.025 0.000 1.049 229 V CB -1.147 30.662 31.823 -0.023 0.000 0.662 229 V HN -0.003 nan 8.190 nan 0.000 0.455 230 V N -0.627 119.257 119.914 -0.050 0.000 2.535 230 V HA -0.164 3.957 4.120 0.001 0.000 0.246 230 V C 2.362 178.439 176.094 -0.028 0.000 1.045 230 V CA 1.249 63.500 62.300 -0.082 0.000 1.058 230 V CB -0.611 31.177 31.823 -0.058 0.000 0.689 230 V HN 0.539 nan 8.190 nan 0.000 0.461 231 Q N -0.104 119.693 119.800 -0.005 0.000 2.297 231 Q HA -0.277 4.063 4.340 0.001 0.000 0.208 231 Q C 1.766 177.766 176.000 -0.000 0.000 0.981 231 Q CA 1.754 57.559 55.803 0.004 0.000 0.876 231 Q CB -0.224 28.508 28.738 -0.010 0.000 0.921 231 Q HN 0.620 nan 8.270 nan 0.000 0.446 232 D N 0.684 121.078 120.400 -0.010 0.000 2.234 232 D HA -0.060 4.580 4.640 0.001 0.000 0.205 232 D C 0.831 177.137 176.300 0.010 0.000 0.962 232 D CA 0.840 54.836 54.000 -0.008 0.000 0.855 232 D CB 0.286 41.077 40.800 -0.016 0.000 0.951 232 D HN 0.062 nan 8.370 nan 0.000 0.500 233 K N -0.883 119.525 120.400 0.013 0.000 2.397 233 K HA 0.176 4.497 4.320 0.001 0.000 0.202 233 K C -0.085 176.688 176.600 0.288 0.000 1.022 233 K CA 0.037 56.379 56.287 0.091 0.000 1.141 233 K CB 1.298 33.759 32.500 -0.065 0.000 0.857 233 K HN -0.092 nan 8.250 nan 0.000 0.514 234 T N -0.121 114.534 114.554 0.168 0.000 2.916 234 T HA 0.166 4.517 4.350 0.001 0.000 0.305 234 T C -0.731 173.998 174.700 0.047 0.000 1.119 234 T CA -0.527 61.683 62.100 0.182 0.000 1.008 234 T CB 1.935 70.951 68.868 0.246 0.000 1.129 234 T HN -0.092 nan 8.240 nan 0.000 0.480 235 D N 0.832 121.246 120.400 0.023 0.000 2.380 235 D HA 0.347 4.988 4.640 0.001 0.000 0.212 235 D C -0.351 175.666 176.300 -0.472 0.000 1.021 235 D CA 0.783 54.673 54.000 -0.183 0.000 0.884 235 D CB 0.426 41.154 40.800 -0.121 0.000 1.001 235 D HN 0.340 nan 8.370 nan 0.000 0.506 236 F N -0.064 119.908 119.950 0.037 0.000 2.613 236 F HA 0.464 4.992 4.527 0.001 0.000 0.314 236 F C -0.475 175.364 175.800 0.065 0.000 1.075 236 F CA -1.492 56.530 58.000 0.037 0.000 0.945 236 F CB 1.753 40.767 39.000 0.023 0.000 1.310 236 F HN -0.321 nan 8.300 nan 0.000 0.467 237 I N -0.094 120.634 120.570 0.265 0.000 2.569 237 I HA 0.681 4.852 4.170 0.001 0.000 0.296 237 I C -1.922 174.343 176.117 0.246 0.000 1.028 237 I CA -0.729 60.695 61.300 0.207 0.000 1.082 237 I CB 2.402 40.471 38.000 0.115 0.000 1.264 237 I HN 0.519 nan 8.210 nan 0.000 0.429 238 F N 6.685 126.683 119.950 0.080 0.000 2.507 238 F HA 0.667 5.195 4.527 0.001 0.000 0.325 238 F C -0.979 174.870 175.800 0.082 0.000 1.116 238 F CA -0.918 57.114 58.000 0.053 0.000 0.930 238 F CB 1.629 40.649 39.000 0.034 0.000 1.146 238 F HN 0.349 nan 8.300 nan 0.000 0.447 239 I N 4.885 125.102 120.570 -0.589 0.000 2.307 239 I HA 0.214 4.384 4.170 0.001 0.000 0.289 239 I C -0.240 175.612 176.117 -0.441 0.000 1.021 239 I CA -0.514 60.603 61.300 -0.305 0.000 1.224 239 I CB 1.372 39.281 38.000 -0.151 0.000 1.376 239 I HN 0.483 nan 8.210 nan 0.000 0.470 240 S N 6.227 121.903 115.700 -0.040 0.000 2.423 240 S HA 0.413 4.883 4.470 0.001 0.000 0.317 240 S C -0.390 174.339 174.600 0.216 0.000 1.065 240 S CA -0.516 57.761 58.200 0.128 0.000 1.111 240 S CB 0.466 63.908 63.200 0.403 0.000 0.968 240 S HN 0.342 nan 8.310 nan 0.000 0.474 241 V N 5.913 125.906 119.914 0.132 0.000 2.304 241 V HA 0.312 4.432 4.120 0.001 0.000 0.269 241 V C 0.403 176.575 176.094 0.130 0.000 1.036 241 V CA -0.807 61.570 62.300 0.130 0.000 0.840 241 V CB 0.941 32.749 31.823 -0.025 0.000 1.036 241 V HN 0.789 nan 8.190 nan 0.000 0.466 245 V N 0.659 120.601 119.914 0.046 0.000 2.720 245 V HA 0.106 4.227 4.120 0.001 0.000 0.256 245 V C 0.789 176.857 176.094 -0.043 0.000 1.082 245 V CA 1.137 63.442 62.300 0.010 0.000 1.101 245 V CB -0.323 31.549 31.823 0.082 0.000 0.693 245 V HN 0.271 nan 8.190 nan 0.000 0.479 246 L N 0.800 122.002 121.223 -0.034 0.000 2.350 246 L HA 0.298 4.639 4.340 0.001 0.000 0.275 246 L C 0.299 177.107 176.870 -0.102 0.000 1.099 246 L CA -0.305 54.486 54.840 -0.082 0.000 0.808 246 L CB 0.746 42.800 42.059 -0.009 0.000 1.149 246 L HN 0.150 nan 8.230 nan 0.000 0.442 247 D N 0.927 121.186 120.400 -0.235 0.000 2.478 247 D HA -0.104 4.536 4.640 0.001 0.000 0.234 247 D C 1.209 177.503 176.300 -0.009 0.000 1.154 247 D CA 0.328 54.215 54.000 -0.189 0.000 0.874 247 D CB 0.834 41.409 40.800 -0.374 0.000 1.198 247 D HN 0.582 nan 8.370 nan 0.000 0.455 248 Q N 1.559 121.372 119.800 0.021 0.000 2.135 248 Q HA -0.245 4.096 4.340 0.001 0.000 0.204 248 Q C 1.758 177.817 176.000 0.098 0.000 0.981 248 Q CA 1.698 57.537 55.803 0.060 0.000 0.856 248 Q CB -0.439 28.329 28.738 0.051 0.000 0.902 248 Q HN 0.498 nan 8.270 nan 0.000 0.425 249 S N 0.153 115.934 115.700 0.135 0.000 2.419 249 S HA -0.208 4.262 4.470 0.001 0.000 0.235 249 S C 1.595 176.332 174.600 0.228 0.000 1.019 249 S CA 1.306 59.614 58.200 0.179 0.000 0.982 249 S CB -0.637 62.712 63.200 0.248 0.000 0.789 249 S HN 0.581 nan 8.310 nan 0.000 0.490 250 H N 0.486 119.599 119.070 0.071 0.000 2.582 250 H HA 0.506 5.063 4.556 0.001 0.000 0.269 250 H C 0.607 175.963 175.328 0.046 0.000 0.962 250 H CA 0.502 56.592 56.048 0.069 0.000 1.230 250 H CB 0.488 30.306 29.762 0.094 0.000 1.445 250 H HN 0.531 nan 8.280 nan 0.000 0.528 251 A N 1.554 124.464 122.820 0.150 0.000 3.266 251 A HA 0.234 4.555 4.320 0.001 0.000 0.310 251 A C -2.158 175.480 177.584 0.090 0.000 1.066 251 A CA -0.989 51.109 52.037 0.102 0.000 0.839 251 A CB 0.476 19.527 19.000 0.084 0.000 1.192 251 A HN 0.010 nan 8.150 nan 0.000 0.496 252 P HA 0.026 nan 4.420 nan 0.000 0.237 252 P C 1.074 178.429 177.300 0.091 0.000 1.178 252 P CA 1.201 64.355 63.100 0.090 0.000 0.766 252 P CB 0.204 31.962 31.700 0.096 0.000 0.876 253 G N -0.810 108.045 108.800 0.090 0.000 3.591 253 G HA2 0.177 4.137 3.960 0.001 0.000 0.282 253 G HA3 0.177 4.137 3.960 0.001 0.000 0.282 253 G C -0.223 174.723 174.900 0.075 0.000 1.238 253 G CA -0.073 45.077 45.100 0.082 0.000 0.993 253 G HN 0.229 nan 8.290 nan 0.000 0.542 254 C N 0.114 119.460 119.300 0.076 0.000 2.355 254 C HA 0.390 4.851 4.460 0.001 0.000 0.332 254 C C -0.733 174.300 174.990 0.072 0.000 1.255 254 C CA -1.171 57.892 59.018 0.075 0.000 1.792 254 C CB 2.428 30.217 27.740 0.081 0.000 2.300 254 C HN 0.261 nan 8.230 nan 0.000 0.515 255 P HA -0.118 nan 4.420 nan 0.000 0.215 255 P C 0.258 177.596 177.300 0.065 0.000 1.157 255 P CA 1.345 64.479 63.100 0.057 0.000 0.874 255 P CB 0.142 31.865 31.700 0.038 0.000 0.790 256 A N 0.271 123.137 122.820 0.076 0.000 2.798 256 A HA 0.413 4.734 4.320 0.001 0.000 0.316 256 A C 0.328 177.987 177.584 0.124 0.000 1.506 256 A CA -0.544 51.557 52.037 0.106 0.000 1.162 256 A CB -1.370 17.707 19.000 0.130 0.000 1.138 256 A HN 0.194 nan 8.150 nan 0.000 0.532 257 I N -0.060 120.566 120.570 0.093 0.000 2.392 257 I HA 0.925 5.096 4.170 0.001 0.000 0.295 257 I C 0.348 176.506 176.117 0.069 0.000 0.985 257 I CA -0.613 60.733 61.300 0.077 0.000 1.221 257 I CB 2.010 40.050 38.000 0.066 0.000 1.366 257 I HN 0.423 nan 8.210 nan 0.000 0.467 258 G N 4.346 113.177 108.800 0.051 0.000 2.649 258 G HA2 0.683 4.644 3.960 0.001 0.000 0.290 258 G HA3 0.683 4.644 3.960 0.001 0.000 0.290 258 G C -3.290 171.622 174.900 0.019 0.000 1.426 258 G CA -1.231 43.894 45.100 0.041 0.000 0.794 258 G HN 0.503 nan 8.290 nan 0.000 0.483 259 P HA 0.462 nan 4.420 nan 0.000 0.279 259 P C 0.602 177.896 177.300 -0.010 0.000 1.252 259 P CA 0.839 63.945 63.100 0.011 0.000 0.811 259 P CB 1.587 33.304 31.700 0.028 0.000 1.035 260 G N -0.356 108.420 108.800 -0.041 0.000 2.140 260 G HA2 -0.068 3.893 3.960 0.001 0.000 0.211 260 G HA3 -0.068 3.893 3.960 0.001 0.000 0.211 260 G C 0.383 175.197 174.900 -0.144 0.000 1.013 260 G CA -0.214 44.848 45.100 -0.063 0.000 0.705 260 G HN 0.876 nan 8.290 nan 0.000 0.508 261 G N -1.208 107.447 108.800 -0.241 0.000 2.568 261 G HA2 0.712 4.672 3.960 0.001 0.000 0.293 261 G HA3 0.712 4.672 3.960 0.001 0.000 0.293 261 G C 0.447 175.045 174.900 -0.503 0.000 1.347 261 G CA -1.031 43.895 45.100 -0.291 0.000 1.039 261 G HN 0.535 nan 8.290 nan 0.000 0.523 262 L N -0.715 120.275 121.223 -0.388 0.000 2.466 262 L HA 0.285 4.626 4.340 0.001 0.000 0.257 262 L C -0.529 175.946 176.870 -0.658 0.000 1.189 262 L CA -0.415 54.189 54.840 -0.394 0.000 0.813 262 L CB 0.586 42.556 42.059 -0.149 0.000 1.118 262 L HN 0.434 nan 8.230 nan 0.000 0.471 263 Y N -0.781 119.388 120.300 -0.218 0.000 2.419 263 Y HA 0.150 4.701 4.550 0.001 0.000 0.328 263 Y C 1.516 177.360 175.900 -0.094 0.000 1.162 263 Y CA -0.637 57.234 58.100 -0.381 0.000 1.174 263 Y CB 1.419 39.611 38.460 -0.448 0.000 1.228 263 Y HN 0.561 nan 8.280 nan 0.000 0.473 264 T N 0.113 114.839 114.554 0.287 0.000 2.720 264 T HA -0.191 4.160 4.350 0.001 0.000 0.268 264 T C 0.924 175.648 174.700 0.041 0.000 1.037 264 T CA 1.926 64.116 62.100 0.150 0.000 1.144 264 T CB -0.279 68.691 68.868 0.170 0.000 0.864 264 T HN 0.678 nan 8.240 nan 0.000 0.444 265 D N 1.679 122.130 120.400 0.085 0.000 2.230 265 D HA -0.190 4.451 4.640 0.001 0.000 0.189 265 D C 2.180 178.462 176.300 -0.030 0.000 1.006 265 D CA 1.780 55.789 54.000 0.014 0.000 0.853 265 D CB -0.379 40.451 40.800 0.049 0.000 0.959 265 D HN 0.650 nan 8.370 nan 0.000 0.449 266 E N -0.025 120.180 120.200 0.008 0.000 2.077 266 E HA -0.153 4.198 4.350 0.001 0.000 0.193 266 E C 2.174 178.745 176.600 -0.048 0.000 0.989 266 E CA 0.538 56.934 56.400 -0.008 0.000 0.800 266 E CB -0.277 29.438 29.700 0.024 0.000 0.746 266 E HN 0.174 nan 8.360 nan 0.000 0.452 267 L N 1.068 122.242 121.223 -0.082 0.000 2.017 267 L HA -0.154 4.187 4.340 0.001 0.000 0.208 267 L C 2.124 178.853 176.870 -0.235 0.000 1.073 267 L CA 1.417 56.143 54.840 -0.190 0.000 0.745 267 L CB -0.426 41.504 42.059 -0.216 0.000 0.894 267 L HN 0.075 nan 8.230 nan 0.000 0.432 268 L N -0.030 121.053 121.223 -0.234 0.000 2.012 268 L HA -0.240 4.101 4.340 0.001 0.000 0.210 268 L C 2.655 179.339 176.870 -0.310 0.000 1.073 268 L CA 2.058 56.664 54.840 -0.390 0.000 0.748 268 L CB -1.290 40.378 42.059 -0.653 0.000 0.891 268 L HN 0.518 nan 8.230 nan 0.000 0.431 269 E N -0.878 119.204 120.200 -0.198 0.000 2.077 269 E HA -0.220 4.131 4.350 0.001 0.000 0.193 269 E C 2.147 178.759 176.600 0.021 0.000 0.989 269 E CA 1.111 57.474 56.400 -0.061 0.000 0.800 269 E CB 0.052 29.729 29.700 -0.040 0.000 0.746 269 E HN 0.454 nan 8.360 nan 0.000 0.452 270 A N 0.504 123.330 122.820 0.010 0.000 1.877 270 A HA -0.139 4.182 4.320 0.001 0.000 0.216 270 A C 2.401 180.073 177.584 0.146 0.000 1.186 270 A CA 1.486 53.593 52.037 0.117 0.000 0.620 270 A CB -0.684 18.429 19.000 0.188 0.000 0.822 270 A HN 0.222 nan 8.150 nan 0.000 0.443 271 V N 0.986 120.890 119.914 -0.016 0.000 2.343 271 V HA -0.293 3.828 4.120 0.001 0.000 0.247 271 V C 2.611 178.739 176.094 0.058 0.000 1.051 271 V CA 2.537 64.827 62.300 -0.017 0.000 1.036 271 V CB -0.794 30.947 31.823 -0.137 0.000 0.654 271 V HN 0.854 nan 8.190 nan 0.000 0.451 272 K N 0.320 120.771 120.400 0.085 0.000 2.063 272 K HA -0.276 4.044 4.320 0.001 0.000 0.208 272 K C 2.162 178.827 176.600 0.109 0.000 1.048 272 K CA 2.334 58.691 56.287 0.116 0.000 0.928 272 K CB -0.810 31.801 32.500 0.186 0.000 0.713 272 K HN 0.490 nan 8.250 nan 0.000 0.442 273 Y N 1.023 121.343 120.300 0.034 0.000 2.163 273 Y HA -0.062 4.489 4.550 0.001 0.000 0.288 273 Y C 1.785 177.704 175.900 0.031 0.000 1.136 273 Y CA 1.829 59.947 58.100 0.029 0.000 1.147 273 Y CB -0.117 38.358 38.460 0.026 0.000 0.987 273 Y HN 0.041 nan 8.280 nan 0.000 0.509 274 I N 0.358 120.965 120.570 0.061 0.000 2.208 274 I HA -0.317 3.853 4.170 0.001 0.000 0.245 274 I C 2.462 178.533 176.117 -0.077 0.000 1.097 274 I CA 1.366 62.654 61.300 -0.020 0.000 1.363 274 I CB -0.700 37.373 38.000 0.121 0.000 1.051 274 I HN 0.336 nan 8.210 nan 0.000 0.413 275 A N -0.460 122.338 122.820 -0.035 0.000 2.248 275 A HA -0.159 4.161 4.320 0.001 0.000 0.210 275 A C 2.146 179.689 177.584 -0.067 0.000 1.174 275 A CA 0.951 52.963 52.037 -0.040 0.000 0.750 275 A CB -0.474 18.516 19.000 -0.017 0.000 0.780 275 A HN 0.499 nan 8.150 nan 0.000 0.478 276 Q N -0.679 119.045 119.800 -0.126 0.000 2.398 276 Q HA 0.008 4.349 4.340 0.001 0.000 0.204 276 Q C 0.205 176.112 176.000 -0.155 0.000 0.932 276 Q CA 0.104 55.823 55.803 -0.140 0.000 0.916 276 Q CB 0.169 28.791 28.738 -0.195 0.000 1.024 276 Q HN 0.613 nan 8.270 nan 0.000 0.504 277 Q N 0.815 120.509 119.800 -0.178 0.000 2.368 277 Q HA 0.223 4.564 4.340 0.001 0.000 0.237 277 Q C -2.257 173.693 176.000 -0.084 0.000 0.987 277 Q CA -1.942 53.772 55.803 -0.149 0.000 0.896 277 Q CB -0.313 28.336 28.738 -0.148 0.000 1.241 277 Q HN 0.036 nan 8.270 nan 0.000 0.485 278 P HA 0.050 nan 4.420 nan 0.000 0.268 278 P C -0.644 176.621 177.300 -0.058 0.000 1.204 278 P CA 0.084 63.147 63.100 -0.062 0.000 0.768 278 P CB 0.369 32.026 31.700 -0.072 0.000 0.842 279 N N -0.316 118.362 118.700 -0.037 0.000 2.780 279 N HA -0.124 4.616 4.740 0.001 0.000 0.248 279 N C -0.789 174.788 175.510 0.112 0.000 1.102 279 N CA 0.489 53.535 53.050 -0.006 0.000 0.697 279 N CB -2.364 35.967 38.487 -0.259 0.000 1.028 279 N HN 0.130 nan 8.380 nan 0.000 0.554 280 V N 0.371 120.330 119.914 0.075 0.000 2.403 280 V HA 0.269 4.390 4.120 0.001 0.000 0.265 280 V C 1.737 177.899 176.094 0.112 0.000 1.034 280 V CA 0.690 63.037 62.300 0.078 0.000 1.036 280 V CB 0.673 32.504 31.823 0.013 0.000 1.032 280 V HN 0.518 nan 8.190 nan 0.000 0.478 281 A N 4.152 127.074 122.820 0.170 0.000 2.123 281 A HA 0.578 4.898 4.320 0.001 0.000 0.214 281 A C 1.140 178.728 177.584 0.007 0.000 1.152 281 A CA 0.961 53.055 52.037 0.095 0.000 0.728 281 A CB -0.027 18.997 19.000 0.041 0.000 0.814 281 A HN 1.225 nan 8.150 nan 0.000 0.464 282 G N -1.852 106.968 108.800 0.034 0.000 2.313 282 G HA2 0.432 4.393 3.960 0.001 0.000 0.296 282 G HA3 0.432 4.393 3.960 0.001 0.000 0.296 282 G C -1.550 173.156 174.900 -0.322 0.000 1.356 282 G CA -0.050 45.008 45.100 -0.070 0.000 0.833 282 G HN 0.664 nan 8.290 nan 0.000 0.552 283 I N 0.030 120.386 120.570 -0.357 0.000 2.752 283 I HA 0.679 4.850 4.170 0.001 0.000 0.295 283 I C -1.036 174.899 176.117 -0.303 0.000 1.219 283 I CA -0.856 60.153 61.300 -0.486 0.000 1.030 283 I CB 2.152 40.008 38.000 -0.241 0.000 1.259 283 I HN 0.844 nan 8.210 nan 0.000 0.423 284 E N 7.487 127.512 120.200 -0.293 0.000 2.266 284 E HA 0.580 4.931 4.350 0.001 0.000 0.268 284 E C -1.651 174.951 176.600 0.004 0.000 0.879 284 E CA -0.886 55.506 56.400 -0.012 0.000 0.762 284 E CB 2.715 32.534 29.700 0.198 0.000 1.199 284 E HN 0.539 nan 8.360 nan 0.000 0.422 285 I N 3.014 123.606 120.570 0.038 0.000 2.382 285 I HA 0.322 4.492 4.170 0.001 0.000 0.286 285 I C -0.270 175.889 176.117 0.071 0.000 1.002 285 I CA -1.095 60.232 61.300 0.045 0.000 1.135 285 I CB 1.612 39.631 38.000 0.032 0.000 1.288 285 I HN 0.510 nan 8.210 nan 0.000 0.448 286 V N 2.182 122.147 119.914 0.085 0.000 3.046 286 V HA 0.657 4.778 4.120 0.001 0.000 0.316 286 V C 0.183 176.327 176.094 0.084 0.000 1.104 286 V CA -0.543 61.811 62.300 0.089 0.000 1.006 286 V CB 1.856 33.742 31.823 0.106 0.000 1.058 286 V HN 0.815 nan 8.190 nan 0.000 0.440 287 E N -0.957 119.288 120.200 0.075 0.000 3.413 287 E HA -0.140 4.210 4.350 0.001 0.000 0.300 287 E C -0.137 176.504 176.600 0.069 0.000 0.891 287 E CA 0.840 57.282 56.400 0.070 0.000 1.050 287 E CB -1.608 28.141 29.700 0.082 0.000 1.534 287 E HN 0.750 nan 8.360 nan 0.000 0.436 288 V N 1.673 121.628 119.914 0.069 0.000 2.488 288 V HA 0.215 4.336 4.120 0.001 0.000 0.277 288 V C 0.478 176.616 176.094 0.073 0.000 1.046 288 V CA -0.048 62.294 62.300 0.071 0.000 0.986 288 V CB 1.504 33.371 31.823 0.073 0.000 0.989 288 V HN 0.055 nan 8.190 nan 0.000 0.475 289 D N 6.858 127.301 120.400 0.073 0.000 2.446 289 D HA 0.387 5.027 4.640 0.001 0.000 0.251 289 D C -1.913 174.434 176.300 0.078 0.000 1.137 289 D CA -2.146 51.901 54.000 0.078 0.000 0.890 289 D CB 2.406 43.242 40.800 0.060 0.000 1.071 289 D HN 0.160 nan 8.370 nan 0.000 0.528 290 P HA -0.107 nan 4.420 nan 0.000 0.219 290 P C 1.294 178.603 177.300 0.015 0.000 1.146 290 P CA 1.290 64.420 63.100 0.050 0.000 0.808 290 P CB 0.088 31.823 31.700 0.058 0.000 0.779 291 T N -3.944 110.627 114.554 0.028 0.000 3.072 291 T HA 0.019 4.370 4.350 0.001 0.000 0.266 291 T C 1.448 176.169 174.700 0.035 0.000 1.127 291 T CA 0.739 62.843 62.100 0.005 0.000 1.107 291 T CB -0.872 68.016 68.868 0.034 0.000 0.910 291 T HN 0.071 nan 8.240 nan 0.000 0.513 292 L N 0.003 121.258 121.223 0.052 0.000 2.664 292 L HA 0.376 4.717 4.340 0.001 0.000 0.233 292 L C 0.816 177.731 176.870 0.075 0.000 1.113 292 L CA -0.308 54.572 54.840 0.067 0.000 0.896 292 L CB 0.119 42.221 42.059 0.072 0.000 1.163 292 L HN 0.184 nan 8.230 nan 0.000 0.497 293 D N 0.116 120.553 120.400 0.062 0.000 2.358 293 D HA 0.068 4.709 4.640 0.001 0.000 0.244 293 D C -0.755 175.610 176.300 0.109 0.000 1.163 293 D CA -0.169 53.880 54.000 0.081 0.000 0.945 293 D CB 0.975 41.806 40.800 0.051 0.000 1.152 293 D HN -0.147 nan 8.370 nan 0.000 0.451 294 F N 2.701 122.659 119.950 0.014 0.000 2.405 294 F HA 0.307 4.835 4.527 0.001 0.000 0.355 294 F C 1.268 177.069 175.800 0.002 0.000 1.121 294 F CA -0.394 57.610 58.000 0.007 0.000 1.112 294 F CB 0.385 39.389 39.000 0.006 0.000 1.126 294 F HN 0.474 nan 8.300 nan 0.000 0.481 295 R N 1.572 121.650 120.500 -0.704 0.000 3.750 295 R HA -0.299 4.042 4.340 0.001 0.000 0.495 295 R C -0.688 175.513 176.300 -0.165 0.000 0.241 295 R CA 1.970 57.811 56.100 -0.432 0.000 1.551 295 R CB -1.348 28.708 30.300 -0.405 0.000 0.956 295 R HN 0.817 nan 8.270 nan 0.000 0.584 299 S N 1.708 117.450 115.700 0.070 0.000 2.382 299 S HA -0.024 4.447 4.470 0.001 0.000 0.228 299 S C 2.029 176.686 174.600 0.094 0.000 1.027 299 S CA 1.068 59.314 58.200 0.075 0.000 0.991 299 S CB -0.136 63.104 63.200 0.066 0.000 0.823 299 S HN 0.369 nan 8.310 nan 0.000 0.469 300 R N 1.213 121.774 120.500 0.101 0.000 2.081 300 R HA 0.003 4.344 4.340 0.001 0.000 0.235 300 R C 2.593 179.023 176.300 0.217 0.000 1.131 300 R CA 1.273 57.470 56.100 0.162 0.000 0.960 300 R CB -0.498 29.882 30.300 0.134 0.000 0.856 300 R HN 0.402 nan 8.270 nan 0.000 0.436 301 A N 1.048 123.938 122.820 0.117 0.000 1.933 301 A HA -0.129 4.192 4.320 0.001 0.000 0.218 301 A C 2.322 179.980 177.584 0.123 0.000 1.175 301 A CA 1.708 53.802 52.037 0.094 0.000 0.628 301 A CB -0.599 18.430 19.000 0.050 0.000 0.814 301 A HN 0.417 nan 8.150 nan 0.000 0.444 302 A N -0.111 122.770 122.820 0.101 0.000 1.898 302 A HA 0.186 4.506 4.320 0.001 0.000 0.216 302 A C 2.512 180.151 177.584 0.092 0.000 1.181 302 A CA 1.981 54.066 52.037 0.079 0.000 0.620 302 A CB -1.038 18.003 19.000 0.068 0.000 0.819 302 A HN 1.066 nan 8.150 nan 0.000 0.442 303 A N -1.121 121.766 122.820 0.112 0.000 1.940 303 A HA -0.218 4.102 4.320 0.001 0.000 0.219 303 A C 2.040 179.654 177.584 0.050 0.000 1.176 303 A CA 1.605 53.685 52.037 0.072 0.000 0.631 303 A CB -0.971 18.068 19.000 0.064 0.000 0.814 303 A HN 0.713 nan 8.150 nan 0.000 0.446 304 H N -1.120 117.995 119.070 0.074 0.000 2.428 304 H HA -0.045 4.512 4.556 0.001 0.000 0.296 304 H C 2.248 177.674 175.328 0.162 0.000 1.062 304 H CA 1.469 57.593 56.048 0.126 0.000 1.350 304 H CB -0.038 29.806 29.762 0.136 0.000 1.403 304 H HN 0.319 nan 8.280 nan 0.000 0.533 305 V N 1.102 121.125 119.914 0.181 0.000 2.332 305 V HA -0.235 3.885 4.120 0.001 0.000 0.248 305 V C 2.504 178.637 176.094 0.066 0.000 1.055 305 V CA 1.151 63.497 62.300 0.076 0.000 1.038 305 V CB -0.448 31.372 31.823 -0.005 0.000 0.651 305 V HN 0.202 nan 8.190 nan 0.000 0.450 306 L N -0.917 120.335 121.223 0.048 0.000 2.056 306 L HA -0.085 4.255 4.340 0.001 0.000 0.207 306 L C 2.201 179.077 176.870 0.010 0.000 1.078 306 L CA 1.662 56.513 54.840 0.018 0.000 0.749 306 L CB -0.940 41.127 42.059 0.012 0.000 0.901 306 L HN 0.236 nan 8.230 nan 0.000 0.433 307 L N -1.671 119.551 121.223 -0.002 0.000 2.046 307 L HA -0.270 4.071 4.340 0.001 0.000 0.208 307 L C 2.481 179.295 176.870 -0.093 0.000 1.077 307 L CA 1.230 56.024 54.840 -0.076 0.000 0.747 307 L CB -0.555 41.403 42.059 -0.168 0.000 0.896 307 L HN 0.341 nan 8.230 nan 0.000 0.432 308 H N -0.990 118.070 119.070 -0.016 0.000 2.428 308 H HA -0.024 4.533 4.556 0.001 0.000 0.296 308 H C 2.212 177.528 175.328 -0.021 0.000 1.062 308 H CA 1.077 57.118 56.048 -0.011 0.000 1.350 308 H CB 0.013 29.777 29.762 0.004 0.000 1.403 308 H HN 0.334 nan 8.280 nan 0.000 0.533 309 A N 0.640 123.506 122.820 0.077 0.000 1.877 309 A HA -0.142 4.179 4.320 0.001 0.000 0.216 309 A C 2.031 179.612 177.584 -0.004 0.000 1.186 309 A CA 1.243 53.292 52.037 0.019 0.000 0.620 309 A CB -0.560 18.433 19.000 -0.011 0.000 0.822 309 A HN 0.223 nan 8.150 nan 0.000 0.443 310 L N 0.209 121.422 121.223 -0.016 0.000 2.017 310 L HA -0.166 4.174 4.340 0.001 0.000 0.208 310 L C 2.408 179.258 176.870 -0.033 0.000 1.073 310 L CA 2.326 57.151 54.840 -0.025 0.000 0.745 310 L CB -1.128 40.913 42.059 -0.029 0.000 0.894 310 L HN 0.560 nan 8.230 nan 0.000 0.432 311 K N -0.434 119.933 120.400 -0.054 0.000 2.074 311 K HA -0.127 4.194 4.320 0.001 0.000 0.209 311 K C 1.145 177.726 176.600 -0.032 0.000 1.048 311 K CA 1.093 57.339 56.287 -0.068 0.000 0.926 311 K CB -0.393 32.030 32.500 -0.127 0.000 0.713 311 K HN 0.375 nan 8.250 nan 0.000 0.444 315 L N 1.559 122.769 121.223 -0.021 0.000 2.667 315 L HA 0.491 4.832 4.340 0.001 0.000 0.232 315 L C -0.205 176.652 176.870 -0.023 0.000 1.138 315 L CA 0.335 55.163 54.840 -0.020 0.000 0.921 315 L CB 0.624 42.671 42.059 -0.019 0.000 1.180 315 L HN 0.222 nan 8.230 nan 0.000 0.487 316 S N -0.609 115.075 115.700 -0.025 0.000 2.549 316 S HA 0.732 5.203 4.470 0.001 0.000 0.297 316 S C -2.007 172.580 174.600 -0.023 0.000 1.115 316 S CA -1.043 57.138 58.200 -0.032 0.000 1.059 316 S CB 0.703 63.880 63.200 -0.040 0.000 1.046 316 S HN 0.165 nan 8.310 nan 0.000 0.506 317 P HA 0.000 nan 4.420 nan 0.000 0.216 317 P CA 0.000 63.089 63.100 -0.018 0.000 0.800 317 P CB 0.000 31.686 31.700 -0.022 0.000 0.726