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 1u1g_1_F DATA FIRST_RESID 4 DATA SEQUENCE SDVFHLGLTK NDLQGATLAI VPGDPDRVEK IAALMDKPVK LASHREFTTW DATA SEQUENCE RAELDGKPVI VCSTGIGGPS TSIAVEELAQ LGIRTFLRIG TTGAIQPHIN DATA SEQUENCE VGDVLVTTAS VRLDGASLHF APLEFPAVAD FECTTALVEA AKSIGATTHV DATA SEQUENCE GVTASSDTFY PGQERYDTYS GRVVRHFKGS MEEWQAMGVM NYEMESATLL DATA SEQUENCE TMCASQGLRA GMVAGVIVNR TQQEIPNAET MKQTESHAVK IVVEAARRLL 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 4 S HA 0.000 nan 4.470 nan 0.000 0.327 4 S C 0.000 174.561 174.600 -0.065 0.000 1.055 4 S CA 0.000 58.177 58.200 -0.039 0.000 1.107 4 S CB 0.000 63.178 63.200 -0.037 0.000 0.593 5 D N 0.477 120.832 120.400 -0.075 0.000 2.349 5 D HA 0.184 4.824 4.640 0.000 0.000 0.215 5 D C 1.032 177.226 176.300 -0.178 0.000 1.016 5 D CA 1.073 55.007 54.000 -0.110 0.000 0.870 5 D CB 0.620 41.370 40.800 -0.082 0.000 0.917 5 D HN 0.629 nan 8.370 nan 0.000 0.524 6 V N -2.845 116.976 119.914 -0.154 0.000 3.046 6 V HA 0.384 4.504 4.120 0.000 0.000 0.316 6 V C 0.860 176.874 176.094 -0.132 0.000 1.104 6 V CA -0.851 61.338 62.300 -0.186 0.000 1.006 6 V CB 1.280 33.054 31.823 -0.081 0.000 1.058 6 V HN -0.270 nan 8.190 nan 0.000 0.440 7 F N 0.336 120.265 119.950 -0.035 0.000 2.293 7 F HA 0.165 4.692 4.527 0.000 0.000 0.297 7 F C 1.997 177.599 175.800 -0.329 0.000 1.089 7 F CA 2.008 59.918 58.000 -0.151 0.000 1.377 7 F CB -0.529 38.410 39.000 -0.103 0.000 1.051 7 F HN 0.747 nan 8.300 nan 0.000 0.511 8 H N -2.227 116.888 119.070 0.075 0.000 2.545 8 H HA 0.254 4.810 4.556 0.000 0.000 0.251 8 H C 2.011 177.312 175.328 -0.045 0.000 0.934 8 H CA 0.348 56.393 56.048 -0.005 0.000 1.116 8 H CB -0.187 29.515 29.762 -0.100 0.000 1.439 8 H HN -0.058 nan 8.280 nan 0.000 0.445 9 L N -0.038 121.189 121.223 0.007 0.000 2.201 9 L HA 0.087 4.427 4.340 0.000 0.000 0.212 9 L C 0.995 177.950 176.870 0.142 0.000 1.105 9 L CA 0.915 55.776 54.840 0.035 0.000 0.775 9 L CB -0.352 41.688 42.059 -0.031 0.000 0.913 9 L HN 0.576 nan 8.230 nan 0.000 0.440 10 G N 1.080 109.905 108.800 0.043 0.000 2.289 10 G HA2 -0.252 3.708 3.960 0.000 0.000 0.280 10 G HA3 -0.252 3.708 3.960 0.000 0.000 0.280 10 G C -0.371 174.572 174.900 0.072 0.000 1.089 10 G CA -0.063 45.056 45.100 0.031 0.000 0.939 10 G HN 0.219 nan 8.290 nan 0.000 0.499 11 L N -0.102 121.138 121.223 0.028 0.000 2.371 11 L HA 0.833 5.173 4.340 0.000 0.000 0.262 11 L C 0.771 177.636 176.870 -0.010 0.000 1.006 11 L CA -0.632 54.219 54.840 0.017 0.000 0.818 11 L CB 2.418 44.490 42.059 0.021 0.000 1.354 11 L HN 0.366 nan 8.230 nan 0.000 0.415 12 T N -3.318 111.228 114.554 -0.012 0.000 2.948 12 T HA 0.301 4.651 4.350 0.000 0.000 0.285 12 T C 0.678 175.366 174.700 -0.020 0.000 1.019 12 T CA -0.812 61.275 62.100 -0.022 0.000 1.013 12 T CB 1.890 70.746 68.868 -0.021 0.000 1.117 12 T HN 0.594 nan 8.240 nan 0.000 0.533 13 K N 0.130 120.516 120.400 -0.024 0.000 2.209 13 K HA -0.108 4.212 4.320 0.000 0.000 0.204 13 K C 1.880 178.468 176.600 -0.019 0.000 1.048 13 K CA 0.881 57.155 56.287 -0.022 0.000 0.940 13 K CB -0.159 32.327 32.500 -0.023 0.000 0.729 13 K HN 0.494 nan 8.250 nan 0.000 0.451 14 N N 1.306 119.994 118.700 -0.019 0.000 2.309 14 N HA -0.131 4.609 4.740 0.000 0.000 0.182 14 N C 0.955 176.453 175.510 -0.020 0.000 1.018 14 N CA 1.034 54.072 53.050 -0.019 0.000 0.876 14 N CB -0.040 38.436 38.487 -0.018 0.000 0.972 14 N HN 0.256 nan 8.380 nan 0.000 0.434 15 D N 0.940 121.328 120.400 -0.020 0.000 2.218 15 D HA -0.075 4.565 4.640 0.000 0.000 0.204 15 D C 2.031 178.319 176.300 -0.020 0.000 0.976 15 D CA 0.421 54.407 54.000 -0.022 0.000 0.853 15 D CB 0.014 40.803 40.800 -0.019 0.000 0.939 15 D HN 0.318 nan 8.370 nan 0.000 0.481 16 L N -0.236 120.977 121.223 -0.017 0.000 2.179 16 L HA -0.046 4.294 4.340 0.000 0.000 0.208 16 L C 0.725 177.584 176.870 -0.018 0.000 1.096 16 L CA 0.501 55.330 54.840 -0.017 0.000 0.779 16 L CB -0.375 41.672 42.059 -0.020 0.000 0.922 16 L HN 0.026 nan 8.230 nan 0.000 0.443 17 Q N -0.314 119.475 119.800 -0.019 0.000 2.468 17 Q HA -0.249 4.091 4.340 0.000 0.000 0.289 17 Q C 0.901 176.890 176.000 -0.018 0.000 1.299 17 Q CA 0.295 56.088 55.803 -0.018 0.000 0.838 17 Q CB -1.649 27.079 28.738 -0.016 0.000 1.195 17 Q HN 0.756 nan 8.270 nan 0.000 0.456 18 G N -2.159 106.629 108.800 -0.020 0.000 2.157 18 G HA2 -0.231 3.729 3.960 0.000 0.000 0.239 18 G HA3 -0.231 3.729 3.960 0.000 0.000 0.239 18 G C 0.224 175.108 174.900 -0.028 0.000 0.982 18 G CA 0.160 45.246 45.100 -0.022 0.000 0.650 18 G HN 1.083 nan 8.290 nan 0.000 0.527 19 A N 0.241 123.042 122.820 -0.032 0.000 2.477 19 A HA 0.648 4.968 4.320 0.000 0.000 0.246 19 A C 1.441 178.987 177.584 -0.063 0.000 1.078 19 A CA 1.632 53.643 52.037 -0.043 0.000 0.770 19 A CB 0.305 19.281 19.000 -0.041 0.000 1.011 19 A HN 1.511 nan 8.150 nan 0.000 0.494 20 T N 0.080 114.587 114.554 -0.078 0.000 3.004 20 T HA 0.387 4.737 4.350 0.000 0.000 0.266 20 T C 0.102 174.702 174.700 -0.166 0.000 0.986 20 T CA 0.023 62.060 62.100 -0.104 0.000 0.902 20 T CB -0.355 68.470 68.868 -0.071 0.000 1.118 20 T HN 0.435 nan 8.240 nan 0.000 0.522 21 L N 1.630 122.760 121.223 -0.156 0.000 2.362 21 L HA 0.854 5.194 4.340 0.000 0.000 0.271 21 L C -1.402 175.353 176.870 -0.192 0.000 1.002 21 L CA -0.883 53.842 54.840 -0.192 0.000 0.818 21 L CB 1.910 43.900 42.059 -0.114 0.000 1.298 21 L HN 0.245 nan 8.230 nan 0.000 0.420 22 A N 5.266 127.930 122.820 -0.259 0.000 2.398 22 A HA 0.682 5.002 4.320 0.000 0.000 0.301 22 A C -1.134 176.417 177.584 -0.054 0.000 1.041 22 A CA -0.464 51.481 52.037 -0.153 0.000 0.711 22 A CB 1.060 19.949 19.000 -0.185 0.000 1.240 22 A HN 0.613 nan 8.150 nan 0.000 0.420 23 I N 2.337 122.910 120.570 0.005 0.000 2.371 23 I HA 0.353 4.523 4.170 0.000 0.000 0.290 23 I C -0.027 176.137 176.117 0.079 0.000 1.028 23 I CA -0.370 60.954 61.300 0.039 0.000 1.345 23 I CB 1.697 39.710 38.000 0.022 0.000 1.407 23 I HN 0.442 nan 8.210 nan 0.000 0.501 24 V N 5.967 125.944 119.914 0.105 0.000 2.289 24 V HA 0.521 4.641 4.120 0.000 0.000 0.272 24 V C -2.499 173.645 176.094 0.085 0.000 1.026 24 V CA -1.810 60.564 62.300 0.124 0.000 0.807 24 V CB 0.234 32.169 31.823 0.187 0.000 1.044 24 V HN 0.463 nan 8.190 nan 0.000 0.443 25 P HA 0.388 nan 4.420 nan 0.000 0.282 25 P C 0.841 178.168 177.300 0.045 0.000 1.287 25 P CA 0.195 63.321 63.100 0.042 0.000 0.792 25 P CB 1.836 33.549 31.700 0.022 0.000 1.163 26 G N -1.074 107.741 108.800 0.025 0.000 2.486 26 G HA2 -0.030 3.930 3.960 0.000 0.000 0.210 26 G HA3 -0.030 3.930 3.960 0.000 0.000 0.210 26 G C 0.260 175.158 174.900 -0.002 0.000 1.168 26 G CA 0.338 45.448 45.100 0.015 0.000 0.820 26 G HN 0.466 nan 8.290 nan 0.000 0.544 27 D N 0.930 121.324 120.400 -0.010 0.000 2.343 27 D HA 0.227 4.867 4.640 0.000 0.000 0.255 27 D C -1.384 174.906 176.300 -0.017 0.000 1.187 27 D CA -1.920 52.066 54.000 -0.023 0.000 0.875 27 D CB 2.021 42.804 40.800 -0.029 0.000 1.136 27 D HN -0.018 nan 8.370 nan 0.000 0.469 28 P HA -0.049 nan 4.420 nan 0.000 0.220 28 P C 0.602 177.893 177.300 -0.014 0.000 1.148 28 P CA 0.721 63.821 63.100 0.000 0.000 0.803 28 P CB 0.404 32.100 31.700 -0.007 0.000 0.782 29 D N -1.260 119.121 120.400 -0.031 0.000 2.347 29 D HA -0.035 4.605 4.640 0.000 0.000 0.215 29 D C 2.029 178.284 176.300 -0.074 0.000 0.976 29 D CA 0.611 54.584 54.000 -0.046 0.000 0.884 29 D CB 0.231 41.008 40.800 -0.038 0.000 0.915 29 D HN 0.163 nan 8.370 nan 0.000 0.526 30 R N 0.539 120.998 120.500 -0.069 0.000 2.280 30 R HA 0.139 4.479 4.340 0.000 0.000 0.195 30 R C 2.154 178.381 176.300 -0.122 0.000 0.935 30 R CA 0.127 56.177 56.100 -0.083 0.000 1.033 30 R CB -1.130 29.140 30.300 -0.051 0.000 0.964 30 R HN 0.065 nan 8.270 nan 0.000 0.489 31 V N 0.890 120.723 119.914 -0.135 0.000 2.343 31 V HA -0.255 3.865 4.120 0.000 0.000 0.247 31 V C 2.401 178.233 176.094 -0.436 0.000 1.051 31 V CA 2.202 64.391 62.300 -0.186 0.000 1.036 31 V CB -0.316 31.456 31.823 -0.085 0.000 0.654 31 V HN 0.686 nan 8.190 nan 0.000 0.451 32 E N 0.043 119.888 120.200 -0.592 0.000 2.110 32 E HA -0.242 4.108 4.350 0.000 0.000 0.193 32 E C 2.300 178.585 176.600 -0.525 0.000 0.988 32 E CA 1.167 57.033 56.400 -0.890 0.000 0.804 32 E CB 0.012 29.311 29.700 -0.669 0.000 0.745 32 E HN 0.542 nan 8.360 nan 0.000 0.458 33 K N 0.015 120.231 120.400 -0.306 0.000 2.103 33 K HA -0.073 4.247 4.320 0.000 0.000 0.204 33 K C 2.107 178.613 176.600 -0.156 0.000 1.052 33 K CA 0.892 57.064 56.287 -0.191 0.000 0.945 33 K CB 0.043 32.467 32.500 -0.126 0.000 0.722 33 K HN 0.147 nan 8.250 nan 0.000 0.443 34 I N 0.476 120.955 120.570 -0.153 0.000 2.286 34 I HA -0.195 3.975 4.170 0.000 0.000 0.245 34 I C 2.302 178.363 176.117 -0.093 0.000 1.104 34 I CA 0.927 62.168 61.300 -0.098 0.000 1.397 34 I CB -0.205 37.754 38.000 -0.069 0.000 1.072 34 I HN 0.087 nan 8.210 nan 0.000 0.417 35 A N 0.668 123.401 122.820 -0.146 0.000 2.015 35 A HA -0.010 4.310 4.320 0.000 0.000 0.219 35 A C 2.462 180.016 177.584 -0.051 0.000 1.163 35 A CA 1.465 53.460 52.037 -0.070 0.000 0.646 35 A CB -0.618 18.347 19.000 -0.058 0.000 0.806 35 A HN 0.409 nan 8.150 nan 0.000 0.448 36 A N -0.757 121.989 122.820 -0.123 0.000 2.066 36 A HA 0.108 4.428 4.320 0.000 0.000 0.218 36 A C 1.855 179.419 177.584 -0.034 0.000 1.157 36 A CA 0.979 52.973 52.037 -0.071 0.000 0.670 36 A CB -0.289 18.648 19.000 -0.106 0.000 0.804 36 A HN 0.372 nan 8.150 nan 0.000 0.453 37 L N -0.959 120.240 121.223 -0.040 0.000 2.291 37 L HA 0.119 4.459 4.340 0.000 0.000 0.214 37 L C 1.092 177.954 176.870 -0.012 0.000 1.120 37 L CA 1.078 55.902 54.840 -0.027 0.000 0.799 37 L CB -0.933 41.106 42.059 -0.034 0.000 0.925 37 L HN 0.448 nan 8.230 nan 0.000 0.446 38 M N -1.096 118.504 119.600 -0.001 0.000 2.613 38 M HA 0.199 4.679 4.480 0.000 0.000 0.301 38 M C -0.090 176.225 176.300 0.025 0.000 1.205 38 M CA -0.651 54.656 55.300 0.011 0.000 0.950 38 M CB 1.070 33.681 32.600 0.018 0.000 1.585 38 M HN -0.108 nan 8.290 nan 0.000 0.490 39 D N 1.560 121.974 120.400 0.024 0.000 2.345 39 D HA 0.109 4.749 4.640 0.000 0.000 0.247 39 D C -0.493 175.833 176.300 0.042 0.000 1.108 39 D CA 0.194 54.210 54.000 0.027 0.000 0.894 39 D CB 0.690 41.499 40.800 0.016 0.000 1.203 39 D HN 0.441 nan 8.370 nan 0.000 0.430 40 K N 0.590 121.017 120.400 0.046 0.000 4.856 40 K HA -0.136 4.184 4.320 0.000 0.000 0.306 40 K C -2.480 174.172 176.600 0.087 0.000 0.895 40 K CA 0.009 56.328 56.287 0.054 0.000 0.963 40 K CB -0.782 31.737 32.500 0.031 0.000 1.737 40 K HN 0.317 nan 8.250 nan 0.000 0.424 41 P HA 0.353 nan 4.420 nan 0.000 0.288 41 P C -0.865 176.567 177.300 0.220 0.000 1.267 41 P CA -0.521 62.749 63.100 0.285 0.000 0.815 41 P CB 1.867 33.799 31.700 0.386 0.000 0.989 42 V N 2.732 122.670 119.914 0.040 0.000 2.932 42 V HA 0.311 4.431 4.120 0.000 0.000 0.307 42 V C -0.607 174.848 176.094 -1.064 0.000 1.147 42 V CA -1.011 61.041 62.300 -0.412 0.000 0.951 42 V CB 2.385 34.081 31.823 -0.212 0.000 1.031 42 V HN 0.477 nan 8.190 nan 0.000 0.426 43 K N 4.878 124.401 120.400 -1.461 0.000 2.339 43 K HA 0.400 4.720 4.320 0.000 0.000 0.286 43 K C 0.075 176.284 176.600 -0.652 0.000 1.050 43 K CA -0.255 55.134 56.287 -1.497 0.000 0.956 43 K CB 1.109 33.017 32.500 -0.985 0.000 0.990 43 K HN 0.736 nan 8.250 nan 0.000 0.475 44 L N 2.504 123.447 121.223 -0.468 0.000 2.379 44 L HA 0.298 4.638 4.340 0.000 0.000 0.190 44 L C 0.432 177.231 176.870 -0.119 0.000 1.111 44 L CA 0.189 54.903 54.840 -0.210 0.000 0.820 44 L CB 0.291 42.282 42.059 -0.112 0.000 1.046 44 L HN 0.688 nan 8.230 nan 0.000 0.485 45 A N -1.200 121.579 122.820 -0.068 0.000 2.594 45 A HA 0.646 4.966 4.320 0.000 0.000 0.295 45 A C -1.124 176.448 177.584 -0.020 0.000 1.071 45 A CA -0.275 51.748 52.037 -0.022 0.000 0.685 45 A CB 1.867 20.935 19.000 0.114 0.000 1.285 45 A HN -0.095 nan 8.150 nan 0.000 0.405 46 S N 0.449 116.038 115.700 -0.186 0.000 2.775 46 S HA 0.640 5.110 4.470 0.000 0.000 0.277 46 S C -1.641 172.746 174.600 -0.355 0.000 1.156 46 S CA -0.281 57.841 58.200 -0.129 0.000 1.081 46 S CB 0.099 63.265 63.200 -0.057 0.000 1.054 46 S HN 0.757 nan 8.310 nan 0.000 0.482 47 H N 2.970 122.138 119.070 0.164 0.000 2.782 47 H HA 0.620 5.176 4.556 0.000 0.000 0.347 47 H C 0.562 176.008 175.328 0.197 0.000 1.038 47 H CA -0.758 55.393 56.048 0.170 0.000 1.255 47 H CB 1.122 30.997 29.762 0.190 0.000 1.623 47 H HN 0.608 nan 8.280 nan 0.000 0.525 48 R N 1.009 121.634 120.500 0.209 0.000 3.934 48 R HA -0.228 4.112 4.340 0.000 0.000 0.384 48 R C 0.931 177.182 176.300 -0.082 0.000 0.241 48 R CA 1.814 57.954 56.100 0.067 0.000 1.241 48 R CB -0.923 29.438 30.300 0.103 0.000 0.999 48 R HN 0.868 nan 8.270 nan 0.000 0.562 49 E N 1.943 121.929 120.200 -0.357 0.000 2.474 49 E HA 0.087 4.437 4.350 0.000 0.000 0.195 49 E C -0.007 176.338 176.600 -0.426 0.000 1.039 49 E CA 0.372 56.515 56.400 -0.429 0.000 0.881 49 E CB 0.130 29.520 29.700 -0.516 0.000 0.970 49 E HN 0.331 nan 8.360 nan 0.000 0.486 50 F N 1.772 121.781 119.950 0.098 0.000 2.361 50 F HA 0.346 4.873 4.527 -0.000 0.000 0.364 50 F C 0.167 176.035 175.800 0.113 0.000 1.120 50 F CA -0.690 57.376 58.000 0.110 0.000 1.102 50 F CB 1.663 40.746 39.000 0.138 0.000 1.183 50 F HN -0.315 nan 8.300 nan 0.000 0.476 51 T N 1.897 116.604 114.554 0.254 0.000 2.807 51 T HA 0.503 4.853 4.350 0.000 0.000 0.279 51 T C -0.244 174.618 174.700 0.271 0.000 0.993 51 T CA -0.680 61.558 62.100 0.230 0.000 0.970 51 T CB 1.502 70.487 68.868 0.195 0.000 0.950 51 T HN 0.424 nan 8.240 nan 0.000 0.441 52 T N 2.912 117.624 114.554 0.265 0.000 2.824 52 T HA 0.541 4.891 4.350 0.000 0.000 0.282 52 T C -1.260 173.600 174.700 0.267 0.000 0.993 52 T CA -0.637 61.609 62.100 0.243 0.000 0.967 52 T CB 0.889 69.846 68.868 0.148 0.000 0.960 52 T HN 0.486 nan 8.240 nan 0.000 0.441 53 W N 1.768 123.087 121.300 0.032 0.000 2.819 53 W HA 0.610 5.270 4.660 0.000 0.000 0.337 53 W C -0.031 176.495 176.519 0.011 0.000 1.077 53 W CA -1.001 56.355 57.345 0.018 0.000 1.226 53 W CB 1.509 30.978 29.460 0.014 0.000 1.419 53 W HN 0.389 nan 8.180 nan 0.000 0.502 54 R N 2.204 122.789 120.500 0.143 0.000 2.393 54 R HA 0.857 5.197 4.340 0.000 0.000 0.310 54 R C -0.635 175.738 176.300 0.122 0.000 0.968 54 R CA -0.282 55.872 56.100 0.090 0.000 0.867 54 R CB 1.148 31.454 30.300 0.009 0.000 1.124 54 R HN 0.615 nan 8.270 nan 0.000 0.450 55 A N 2.992 125.871 122.820 0.099 0.000 2.524 55 A HA 0.498 4.818 4.320 0.000 0.000 0.286 55 A C -1.449 176.162 177.584 0.044 0.000 1.203 55 A CA -0.700 51.389 52.037 0.088 0.000 0.736 55 A CB 1.821 20.881 19.000 0.100 0.000 1.322 55 A HN 0.736 nan 8.150 nan 0.000 0.424 56 E N -0.379 119.843 120.200 0.035 0.000 2.222 56 E HA 0.572 4.922 4.350 0.000 0.000 0.267 56 E C -2.200 174.407 176.600 0.011 0.000 0.884 56 E CA -0.599 55.811 56.400 0.017 0.000 0.764 56 E CB 1.831 31.540 29.700 0.014 0.000 1.169 56 E HN 0.439 nan 8.360 nan 0.000 0.413 57 L N 4.509 125.733 121.223 0.002 0.000 2.404 57 L HA 0.311 4.651 4.340 0.000 0.000 0.272 57 L C -0.961 175.905 176.870 -0.007 0.000 0.980 57 L CA -0.018 54.820 54.840 -0.003 0.000 0.836 57 L CB 1.328 43.382 42.059 -0.007 0.000 1.238 57 L HN 0.663 nan 8.230 nan 0.000 0.408 58 D N 4.288 124.685 120.400 -0.007 0.000 2.811 58 D HA -0.212 4.428 4.640 0.000 0.000 0.231 58 D C 1.018 177.314 176.300 -0.007 0.000 1.157 58 D CA 1.410 55.405 54.000 -0.008 0.000 0.716 58 D CB -0.899 39.895 40.800 -0.010 0.000 1.077 58 D HN 1.222 nan 8.370 nan 0.000 0.428 59 G N -0.634 108.163 108.800 -0.004 0.000 2.136 59 G HA2 -0.316 3.644 3.960 0.000 0.000 0.242 59 G HA3 -0.316 3.644 3.960 0.000 0.000 0.242 59 G C 0.089 174.986 174.900 -0.006 0.000 0.989 59 G CA 0.550 45.648 45.100 -0.004 0.000 0.682 59 G HN 0.339 nan 8.290 nan 0.000 0.522 60 K N 0.736 121.131 120.400 -0.007 0.000 2.397 60 K HA 0.447 4.767 4.320 0.000 0.000 0.253 60 K C -2.761 173.833 176.600 -0.009 0.000 0.932 60 K CA -1.953 54.328 56.287 -0.010 0.000 0.795 60 K CB 3.087 35.578 32.500 -0.014 0.000 1.159 60 K HN 0.056 nan 8.250 nan 0.000 0.424 61 P HA 0.115 nan 4.420 nan 0.000 0.271 61 P C -0.474 176.819 177.300 -0.012 0.000 1.220 61 P CA -0.257 62.839 63.100 -0.007 0.000 0.768 61 P CB 0.736 32.430 31.700 -0.011 0.000 0.848 62 V N 4.722 124.635 119.914 -0.002 0.000 2.789 62 V HA 0.403 4.523 4.120 0.000 0.000 0.311 62 V C 0.201 176.304 176.094 0.014 0.000 1.073 62 V CA -0.805 61.491 62.300 -0.006 0.000 0.921 62 V CB 2.490 34.310 31.823 -0.005 0.000 1.009 62 V HN 0.396 nan 8.190 nan 0.000 0.426 63 I N 3.535 124.106 120.570 0.003 0.000 2.412 63 I HA 0.521 4.691 4.170 0.000 0.000 0.296 63 I C -0.344 175.805 176.117 0.053 0.000 0.987 63 I CA -0.568 60.752 61.300 0.034 0.000 1.180 63 I CB 1.982 39.988 38.000 0.010 0.000 1.340 63 I HN 0.304 nan 8.210 nan 0.000 0.455 64 V N 5.294 125.272 119.914 0.107 0.000 2.409 64 V HA 0.428 4.548 4.120 0.000 0.000 0.291 64 V C -0.373 175.810 176.094 0.148 0.000 1.020 64 V CA -0.510 61.855 62.300 0.109 0.000 0.848 64 V CB 1.951 33.830 31.823 0.093 0.000 0.990 64 V HN 0.887 nan 8.190 nan 0.000 0.430 65 C N 5.083 124.465 119.300 0.137 0.000 2.551 65 C HA 0.695 5.155 4.460 0.000 0.000 0.332 65 C C 0.516 175.610 174.990 0.175 0.000 1.139 65 C CA -0.401 58.720 59.018 0.172 0.000 1.328 65 C CB 1.049 28.890 27.740 0.169 0.000 1.903 65 C HN 1.042 nan 8.230 nan 0.000 0.459 66 S N 3.447 119.259 115.700 0.187 0.000 2.565 66 S HA 0.377 4.847 4.470 0.000 0.000 0.276 66 S C 0.916 175.659 174.600 0.239 0.000 1.326 66 S CA 0.376 58.671 58.200 0.158 0.000 1.045 66 S CB 1.364 64.624 63.200 0.100 0.000 0.918 66 S HN 1.013 nan 8.310 nan 0.000 0.505 67 T N -0.536 114.120 114.554 0.170 0.000 3.023 67 T HA 0.536 4.886 4.350 0.000 0.000 0.249 67 T C 1.195 175.949 174.700 0.090 0.000 1.050 67 T CA 0.332 62.558 62.100 0.209 0.000 1.088 67 T CB -0.851 68.098 68.868 0.134 0.000 0.946 67 T HN 1.955 nan 8.240 nan 0.000 0.480 68 G N 1.376 110.177 108.800 0.002 0.000 2.757 68 G HA2 -0.065 3.895 3.960 0.000 0.000 0.638 68 G HA3 -0.065 3.895 3.960 0.000 0.000 0.638 68 G C -0.724 174.161 174.900 -0.025 0.000 1.344 68 G CA -0.597 44.466 45.100 -0.062 0.000 0.855 68 G HN 0.620 nan 8.290 nan 0.000 0.537 69 I N 2.208 122.755 120.570 -0.039 0.000 2.416 69 I HA 0.525 4.695 4.170 0.000 0.000 0.288 69 I C 1.115 177.227 176.117 -0.008 0.000 1.051 69 I CA 1.309 62.597 61.300 -0.020 0.000 1.375 69 I CB 0.667 38.647 38.000 -0.033 0.000 1.407 69 I HN 2.038 nan 8.210 nan 0.000 0.516 70 G N 3.926 112.730 108.800 0.006 0.000 2.619 70 G HA2 -0.055 3.905 3.960 0.000 0.000 0.686 70 G HA3 -0.055 3.905 3.960 0.000 0.000 0.686 70 G C 0.506 175.413 174.900 0.011 0.000 1.256 70 G CA -0.477 44.628 45.100 0.008 0.000 0.826 70 G HN 0.904 nan 8.290 nan 0.000 0.619 71 G N 0.309 109.114 108.800 0.007 0.000 2.421 71 G HA2 0.100 4.060 3.960 0.000 0.000 0.216 71 G HA3 0.100 4.060 3.960 0.000 0.000 0.216 71 G C 0.163 175.070 174.900 0.011 0.000 1.171 71 G CA 2.051 47.154 45.100 0.005 0.000 0.775 71 G HN 0.693 nan 8.290 nan 0.000 0.543 72 P HA -0.160 nan 4.420 nan 0.000 0.215 72 P C 2.454 179.779 177.300 0.041 0.000 1.163 72 P CA 2.544 65.646 63.100 0.002 0.000 0.894 72 P CB -0.257 31.439 31.700 -0.007 0.000 0.791 73 S N -2.306 113.433 115.700 0.066 0.000 2.406 73 S HA -0.089 4.381 4.470 0.000 0.000 0.228 73 S C 1.900 176.626 174.600 0.211 0.000 1.020 73 S CA 1.615 59.915 58.200 0.168 0.000 0.965 73 S CB -1.873 61.388 63.200 0.102 0.000 0.798 73 S HN 0.098 nan 8.310 nan 0.000 0.488 74 T N 3.116 117.734 114.554 0.108 0.000 2.746 74 T HA -0.105 4.245 4.350 0.000 0.000 0.267 74 T C 2.324 177.027 174.700 0.005 0.000 1.039 74 T CA 1.746 63.885 62.100 0.064 0.000 1.142 74 T CB -0.694 68.183 68.868 0.014 0.000 0.866 74 T HN 0.786 nan 8.240 nan 0.000 0.444 75 S N 1.280 116.989 115.700 0.016 0.000 2.399 75 S HA -0.027 4.443 4.470 0.000 0.000 0.231 75 S C 2.060 176.672 174.600 0.020 0.000 1.022 75 S CA 0.721 58.938 58.200 0.029 0.000 0.983 75 S CB -0.735 62.568 63.200 0.172 0.000 0.803 75 S HN 0.484 nan 8.310 nan 0.000 0.480 76 I N 2.167 122.733 120.570 -0.006 0.000 2.202 76 I HA -0.091 4.079 4.170 0.000 0.000 0.242 76 I C 3.085 179.102 176.117 -0.167 0.000 1.091 76 I CA 1.120 62.353 61.300 -0.110 0.000 1.368 76 I CB -0.631 37.227 38.000 -0.236 0.000 1.058 76 I HN 0.422 nan 8.210 nan 0.000 0.410 77 A N 0.288 123.021 122.820 -0.145 0.000 1.877 77 A HA -0.151 4.169 4.320 0.000 0.000 0.216 77 A C 2.415 179.978 177.584 -0.036 0.000 1.186 77 A CA 1.816 53.771 52.037 -0.137 0.000 0.620 77 A CB -0.970 18.064 19.000 0.057 0.000 0.822 77 A HN 0.235 nan 8.150 nan 0.000 0.443 78 V N 0.189 120.053 119.914 -0.084 0.000 2.358 78 V HA -0.226 3.894 4.120 0.000 0.000 0.246 78 V C 2.622 178.659 176.094 -0.095 0.000 1.047 78 V CA 2.397 64.567 62.300 -0.215 0.000 1.035 78 V CB -0.729 30.758 31.823 -0.559 0.000 0.658 78 V HN 0.775 nan 8.190 nan 0.000 0.452 79 E N 1.013 121.171 120.200 -0.069 0.000 2.058 79 E HA -0.257 4.093 4.350 0.000 0.000 0.194 79 E C 2.061 178.680 176.600 0.032 0.000 0.997 79 E CA 2.037 58.439 56.400 0.004 0.000 0.801 79 E CB -0.314 29.419 29.700 0.055 0.000 0.746 79 E HN 0.667 nan 8.360 nan 0.000 0.450 80 E N -0.316 119.890 120.200 0.011 0.000 2.152 80 E HA -0.074 4.276 4.350 0.000 0.000 0.192 80 E C 2.198 178.816 176.600 0.030 0.000 0.983 80 E CA 0.796 57.198 56.400 0.004 0.000 0.818 80 E CB -0.071 29.610 29.700 -0.031 0.000 0.758 80 E HN 0.303 nan 8.360 nan 0.000 0.467 81 L N 0.418 121.691 121.223 0.083 0.000 2.093 81 L HA -0.137 4.203 4.340 0.000 0.000 0.208 81 L C 2.496 179.452 176.870 0.143 0.000 1.085 81 L CA 0.882 55.800 54.840 0.131 0.000 0.755 81 L CB -0.297 41.913 42.059 0.252 0.000 0.904 81 L HN 0.139 nan 8.230 nan 0.000 0.435 82 A N -0.750 122.195 122.820 0.209 0.000 1.933 82 A HA -0.237 4.083 4.320 0.000 0.000 0.218 82 A C 2.201 179.830 177.584 0.076 0.000 1.175 82 A CA 1.363 53.504 52.037 0.172 0.000 0.628 82 A CB -0.387 18.716 19.000 0.173 0.000 0.814 82 A HN 0.457 nan 8.150 nan 0.000 0.444 83 Q N -0.736 119.093 119.800 0.049 0.000 2.170 83 Q HA -0.048 4.292 4.340 0.000 0.000 0.203 83 Q C 1.728 177.728 176.000 0.000 0.000 0.976 83 Q CA 1.218 57.029 55.803 0.013 0.000 0.858 83 Q CB -0.211 28.520 28.738 -0.011 0.000 0.907 83 Q HN 0.691 nan 8.270 nan 0.000 0.433 84 L N -1.754 119.472 121.223 0.005 0.000 2.492 84 L HA 0.114 4.454 4.340 0.000 0.000 0.223 84 L C 1.277 178.141 176.870 -0.009 0.000 1.132 84 L CA 0.672 55.507 54.840 -0.007 0.000 0.850 84 L CB 0.384 42.439 42.059 -0.007 0.000 0.966 84 L HN 0.388 nan 8.230 nan 0.000 0.454 85 G N -0.805 107.994 108.800 -0.003 0.000 2.273 85 G HA2 -0.132 3.828 3.960 0.000 0.000 0.162 85 G HA3 -0.132 3.828 3.960 0.000 0.000 0.162 85 G C 0.168 175.045 174.900 -0.039 0.000 1.006 85 G CA -0.753 44.337 45.100 -0.015 0.000 0.704 85 G HN 0.007 nan 8.290 nan 0.000 0.487 86 I N 1.484 122.020 120.570 -0.057 0.000 2.556 86 I HA 0.334 4.504 4.170 0.000 0.000 0.284 86 I C 1.247 177.270 176.117 -0.158 0.000 1.114 86 I CA 0.171 61.356 61.300 -0.191 0.000 1.418 86 I CB 1.026 38.814 38.000 -0.353 0.000 1.394 86 I HN 0.085 nan 8.210 nan 0.000 0.552 87 R N 3.012 123.393 120.500 -0.198 0.000 2.394 87 R HA 0.191 4.531 4.340 0.000 0.000 0.220 87 R C -0.149 176.107 176.300 -0.073 0.000 0.887 87 R CA 0.264 56.329 56.100 -0.058 0.000 1.034 87 R CB 0.527 30.813 30.300 -0.024 0.000 1.179 87 R HN 0.535 nan 8.270 nan 0.000 0.561 88 T N 1.238 115.623 114.554 -0.281 0.000 2.848 88 T HA 0.595 4.945 4.350 0.000 0.000 0.285 88 T C -0.941 173.517 174.700 -0.403 0.000 0.995 88 T CA -0.307 61.685 62.100 -0.180 0.000 0.970 88 T CB 1.353 70.158 68.868 -0.104 0.000 0.976 88 T HN -0.169 nan 8.240 nan 0.000 0.441 89 F N 2.341 122.287 119.950 -0.007 0.000 2.507 89 F HA 0.628 5.155 4.527 -0.000 0.000 0.325 89 F C -0.376 175.421 175.800 -0.005 0.000 1.116 89 F CA -1.080 56.917 58.000 -0.006 0.000 0.930 89 F CB 1.478 40.471 39.000 -0.012 0.000 1.146 89 F HN 0.224 nan 8.300 nan 0.000 0.447 90 L N 3.831 125.141 121.223 0.144 0.000 2.372 90 L HA 0.565 4.905 4.340 0.000 0.000 0.274 90 L C -0.368 176.553 176.870 0.085 0.000 0.988 90 L CA -0.738 54.154 54.840 0.086 0.000 0.833 90 L CB 2.108 44.188 42.059 0.035 0.000 1.236 90 L HN 0.563 nan 8.230 nan 0.000 0.410 91 R N 3.199 123.742 120.500 0.071 0.000 2.312 91 R HA 0.674 5.014 4.340 0.000 0.000 0.311 91 R C -1.102 175.220 176.300 0.037 0.000 1.004 91 R CA -0.428 55.706 56.100 0.057 0.000 0.902 91 R CB 1.441 31.769 30.300 0.046 0.000 1.073 91 R HN 0.611 nan 8.270 nan 0.000 0.457 92 I N 3.300 123.890 120.570 0.033 0.000 2.465 92 I HA 0.767 4.937 4.170 0.000 0.000 0.291 92 I C -0.771 175.359 176.117 0.022 0.000 1.014 92 I CA -0.049 61.264 61.300 0.023 0.000 1.093 92 I CB 2.060 40.070 38.000 0.016 0.000 1.267 92 I HN 0.764 nan 8.210 nan 0.000 0.431 93 G N 3.625 112.438 108.800 0.021 0.000 2.600 93 G HA2 0.552 4.512 3.960 0.000 0.000 0.293 93 G HA3 0.552 4.512 3.960 0.000 0.000 0.293 93 G C -1.172 173.743 174.900 0.025 0.000 1.408 93 G CA -0.222 44.891 45.100 0.022 0.000 0.782 93 G HN 0.661 nan 8.290 nan 0.000 0.482 94 T N -2.365 112.206 114.554 0.029 0.000 2.934 94 T HA 0.780 5.130 4.350 0.000 0.000 0.283 94 T C -0.078 174.648 174.700 0.044 0.000 1.005 94 T CA -0.426 61.695 62.100 0.034 0.000 1.041 94 T CB 2.058 70.946 68.868 0.034 0.000 1.042 94 T HN 1.001 nan 8.240 nan 0.000 0.505 95 T N -0.796 113.784 114.554 0.043 0.000 2.821 95 T HA 0.648 4.998 4.350 0.000 0.000 0.306 95 T C -0.842 173.882 174.700 0.040 0.000 1.313 95 T CA -0.463 61.664 62.100 0.045 0.000 1.012 95 T CB 1.369 70.256 68.868 0.031 0.000 1.298 95 T HN 1.149 nan 8.240 nan 0.000 0.502 96 G N 1.324 110.150 108.800 0.043 0.000 2.422 96 G HA2 0.670 4.630 3.960 0.000 0.000 0.317 96 G HA3 0.670 4.630 3.960 0.000 0.000 0.317 96 G C -0.192 174.721 174.900 0.021 0.000 1.210 96 G CA -0.214 44.907 45.100 0.034 0.000 0.930 96 G HN 0.951 nan 8.290 nan 0.000 0.468 97 A N 2.091 124.903 122.820 -0.012 0.000 2.340 97 A HA 0.591 4.911 4.320 0.000 0.000 0.268 97 A C 1.061 178.612 177.584 -0.054 0.000 1.100 97 A CA -0.505 51.496 52.037 -0.059 0.000 0.803 97 A CB 0.332 19.280 19.000 -0.087 0.000 1.043 97 A HN 1.254 nan 8.150 nan 0.000 0.488 98 I N -2.160 118.353 120.570 -0.094 0.000 4.154 98 I HA 0.236 4.406 4.170 0.000 0.000 0.334 98 I C -0.090 175.987 176.117 -0.066 0.000 1.371 98 I CA -0.288 60.974 61.300 -0.062 0.000 1.110 98 I CB 0.176 38.123 38.000 -0.089 0.000 1.085 98 I HN 0.331 nan 8.210 nan 0.000 0.398 99 Q N 2.053 121.775 119.800 -0.129 0.000 2.256 99 Q HA 0.371 4.711 4.340 0.000 0.000 0.257 99 Q C -1.927 173.972 176.000 -0.169 0.000 0.936 99 Q CA -1.879 53.835 55.803 -0.149 0.000 0.903 99 Q CB 1.896 30.460 28.738 -0.290 0.000 1.263 99 Q HN -0.011 nan 8.270 nan 0.000 0.440 100 P HA -0.152 nan 4.420 nan 0.000 0.218 100 P C 0.767 178.051 177.300 -0.026 0.000 1.149 100 P CA 1.466 64.554 63.100 -0.020 0.000 0.817 100 P CB 0.113 31.835 31.700 0.036 0.000 0.785 101 H N -2.158 116.875 119.070 -0.060 0.000 2.529 101 H HA 0.171 4.727 4.556 0.000 0.000 0.277 101 H C 0.624 175.899 175.328 -0.087 0.000 0.999 101 H CA -0.066 55.945 56.048 -0.062 0.000 1.256 101 H CB -0.981 28.740 29.762 -0.068 0.000 1.402 101 H HN 0.045 nan 8.280 nan 0.000 0.566 102 I N 2.617 122.837 120.570 -0.583 0.000 2.352 102 I HA 0.084 4.254 4.170 0.000 0.000 0.290 102 I C -0.205 175.834 176.117 -0.130 0.000 1.036 102 I CA -0.431 60.635 61.300 -0.391 0.000 1.336 102 I CB 0.648 38.339 38.000 -0.516 0.000 1.407 102 I HN 0.328 nan 8.210 nan 0.000 0.497 103 N N 4.826 123.519 118.700 -0.012 0.000 2.477 103 N HA 0.350 5.090 4.740 0.000 0.000 0.284 103 N C -0.634 174.878 175.510 0.004 0.000 1.182 103 N CA -0.622 52.428 53.050 0.000 0.000 0.949 103 N CB 1.977 40.476 38.487 0.021 0.000 1.204 103 N HN 0.149 nan 8.380 nan 0.000 0.526 104 V N 0.871 120.783 119.914 -0.003 0.000 2.485 104 V HA 0.297 4.417 4.120 0.000 0.000 0.287 104 V C 1.410 177.497 176.094 -0.011 0.000 1.022 104 V CA 1.244 63.542 62.300 -0.004 0.000 1.067 104 V CB 0.065 31.886 31.823 -0.004 0.000 0.967 104 V HN 1.062 nan 8.190 nan 0.000 0.479 105 G N 3.836 112.628 108.800 -0.014 0.000 2.253 105 G HA2 -0.155 3.805 3.960 0.000 0.000 0.209 105 G HA3 -0.155 3.805 3.960 0.000 0.000 0.209 105 G C -0.059 174.821 174.900 -0.032 0.000 0.997 105 G CA -0.159 44.917 45.100 -0.041 0.000 0.640 105 G HN 0.628 nan 8.290 nan 0.000 0.496 106 D N 0.319 120.723 120.400 0.008 0.000 2.357 106 D HA 0.503 5.143 4.640 0.000 0.000 0.242 106 D C 0.503 176.828 176.300 0.042 0.000 1.153 106 D CA 0.143 54.163 54.000 0.033 0.000 0.918 106 D CB 1.803 42.673 40.800 0.116 0.000 1.181 106 D HN 0.206 nan 8.370 nan 0.000 0.435 107 V N 1.686 121.621 119.914 0.035 0.000 2.513 107 V HA 0.407 4.527 4.120 0.000 0.000 0.299 107 V C 0.034 176.155 176.094 0.044 0.000 1.035 107 V CA -0.752 61.572 62.300 0.040 0.000 0.889 107 V CB 1.402 33.250 31.823 0.042 0.000 0.988 107 V HN 0.263 nan 8.190 nan 0.000 0.440 108 L N 4.807 126.060 121.223 0.050 0.000 2.341 108 L HA 0.709 5.049 4.340 0.000 0.000 0.278 108 L C -0.778 176.113 176.870 0.035 0.000 1.005 108 L CA -0.855 54.020 54.840 0.058 0.000 0.818 108 L CB 2.067 44.158 42.059 0.054 0.000 1.259 108 L HN 0.331 nan 8.230 nan 0.000 0.418 109 V N 1.184 121.119 119.914 0.035 0.000 2.417 109 V HA 0.356 4.476 4.120 0.000 0.000 0.291 109 V C 0.138 176.246 176.094 0.023 0.000 1.024 109 V CA -0.449 61.864 62.300 0.021 0.000 0.861 109 V CB 1.711 33.541 31.823 0.012 0.000 0.985 109 V HN 0.748 nan 8.190 nan 0.000 0.436 110 T N 3.420 117.983 114.554 0.015 0.000 2.743 110 T HA 0.227 4.577 4.350 0.000 0.000 0.293 110 T C 1.322 176.032 174.700 0.016 0.000 0.945 110 T CA 0.126 62.233 62.100 0.010 0.000 1.030 110 T CB 1.257 70.126 68.868 0.002 0.000 0.912 110 T HN 0.961 nan 8.240 nan 0.000 0.483 111 T N 1.075 115.640 114.554 0.019 0.000 2.894 111 T HA 0.444 4.794 4.350 0.000 0.000 0.258 111 T C 0.797 175.508 174.700 0.018 0.000 1.043 111 T CA 0.289 62.407 62.100 0.029 0.000 1.141 111 T CB 0.140 69.029 68.868 0.035 0.000 0.873 111 T HN 0.734 nan 8.240 nan 0.000 0.449 112 A N -0.034 122.787 122.820 0.001 0.000 2.610 112 A HA 0.705 5.025 4.320 0.000 0.000 0.291 112 A C -1.094 176.472 177.584 -0.030 0.000 1.086 112 A CA -0.841 51.190 52.037 -0.009 0.000 0.677 112 A CB 1.437 20.428 19.000 -0.015 0.000 1.278 112 A HN 0.213 nan 8.150 nan 0.000 0.414 113 S N -0.355 115.324 115.700 -0.034 0.000 2.526 113 S HA 0.583 5.053 4.470 0.000 0.000 0.293 113 S C -0.500 174.050 174.600 -0.084 0.000 1.092 113 S CA -0.539 57.624 58.200 -0.062 0.000 0.980 113 S CB 1.700 64.876 63.200 -0.040 0.000 1.048 113 S HN 0.884 nan 8.310 nan 0.000 0.483 114 V N 3.247 123.061 119.914 -0.167 0.000 2.521 114 V HA 0.198 4.317 4.120 0.000 0.000 0.286 114 V C 0.586 176.608 176.094 -0.121 0.000 1.034 114 V CA -0.028 62.138 62.300 -0.224 0.000 1.045 114 V CB -0.095 31.394 31.823 -0.556 0.000 0.974 114 V HN 0.700 nan 8.190 nan 0.000 0.480 115 R N 5.274 125.753 120.500 -0.034 0.000 2.891 115 R HA 0.329 4.669 4.340 0.000 0.000 0.248 115 R C -0.055 176.298 176.300 0.087 0.000 1.439 115 R CA -0.130 55.992 56.100 0.036 0.000 1.288 115 R CB 0.039 30.381 30.300 0.070 0.000 1.212 115 R HN 0.673 nan 8.270 nan 0.000 0.605 116 L N 2.373 123.656 121.223 0.100 0.000 2.978 116 L HA 0.167 4.507 4.340 0.000 0.000 0.239 116 L C 0.151 177.124 176.870 0.171 0.000 1.293 116 L CA -0.297 54.671 54.840 0.214 0.000 1.085 116 L CB -0.740 41.501 42.059 0.303 0.000 1.432 116 L HN 0.497 nan 8.230 nan 0.000 0.512 117 D N -1.413 119.059 120.400 0.120 0.000 2.533 117 D HA 0.329 4.969 4.640 0.000 0.000 0.247 117 D C 0.650 177.000 176.300 0.084 0.000 1.056 117 D CA -0.390 53.661 54.000 0.085 0.000 1.054 117 D CB 1.937 42.770 40.800 0.055 0.000 1.400 117 D HN -0.062 nan 8.370 nan 0.000 0.533 118 G N -0.968 107.861 108.800 0.049 0.000 2.724 118 G HA2 0.232 4.192 3.960 0.000 0.000 0.205 118 G HA3 0.232 4.192 3.960 0.000 0.000 0.205 118 G C 1.279 176.165 174.900 -0.023 0.000 1.112 118 G CA 0.616 45.741 45.100 0.043 0.000 0.793 118 G HN 0.616 nan 8.290 nan 0.000 0.526 119 A N 1.771 124.535 122.820 -0.093 0.000 1.930 119 A HA -0.002 4.318 4.320 0.000 0.000 0.217 119 A C 2.680 180.326 177.584 0.103 0.000 1.175 119 A CA 2.379 54.315 52.037 -0.170 0.000 0.627 119 A CB -0.702 18.262 19.000 -0.062 0.000 0.815 119 A HN 0.713 nan 8.150 nan 0.000 0.443 120 S N 0.326 116.116 115.700 0.149 0.000 2.400 120 S HA -0.138 4.332 4.470 0.000 0.000 0.232 120 S C 1.735 176.480 174.600 0.241 0.000 1.025 120 S CA 1.541 59.872 58.200 0.218 0.000 0.993 120 S CB -0.781 62.499 63.200 0.133 0.000 0.808 120 S HN 0.459 nan 8.310 nan 0.000 0.478 121 L N 0.718 122.062 121.223 0.202 0.000 2.362 121 L HA -0.006 4.334 4.340 0.000 0.000 0.219 121 L C 2.406 179.380 176.870 0.173 0.000 1.134 121 L CA 1.117 56.068 54.840 0.184 0.000 0.807 121 L CB -0.721 41.443 42.059 0.174 0.000 0.927 121 L HN 0.498 nan 8.230 nan 0.000 0.447 122 H N -1.743 117.285 119.070 -0.070 0.000 2.555 122 H HA 0.003 4.559 4.556 -0.000 0.000 0.269 122 H C 1.368 176.390 175.328 -0.509 0.000 0.988 122 H CA 0.630 56.501 56.048 -0.295 0.000 1.178 122 H CB 0.386 29.903 29.762 -0.408 0.000 1.373 122 H HN 0.352 nan 8.280 nan 0.000 0.588 123 F N -0.294 119.686 119.950 0.050 0.000 2.667 123 F HA 0.424 4.951 4.527 0.000 0.000 0.288 123 F C 0.861 176.583 175.800 -0.130 0.000 1.086 123 F CA 0.003 57.975 58.000 -0.047 0.000 1.297 123 F CB 1.041 39.999 39.000 -0.069 0.000 1.059 123 F HN -0.039 nan 8.300 nan 0.000 0.624 124 A N 0.319 123.171 122.820 0.052 0.000 2.589 124 A HA 0.606 4.926 4.320 0.000 0.000 0.296 124 A C -2.786 174.820 177.584 0.037 0.000 1.062 124 A CA -1.403 50.589 52.037 -0.074 0.000 0.686 124 A CB 0.587 19.355 19.000 -0.386 0.000 1.282 124 A HN -0.181 nan 8.150 nan 0.000 0.404 125 P HA 0.110 nan 4.420 nan 0.000 0.270 125 P C 0.861 178.243 177.300 0.137 0.000 1.223 125 P CA -0.284 62.868 63.100 0.086 0.000 0.785 125 P CB 0.662 32.408 31.700 0.078 0.000 0.923 126 L N 1.677 122.969 121.223 0.115 0.000 2.127 126 L HA -0.203 4.137 4.340 0.000 0.000 0.211 126 L C 2.299 179.248 176.870 0.132 0.000 1.089 126 L CA 1.846 56.759 54.840 0.122 0.000 0.757 126 L CB -1.239 40.878 42.059 0.097 0.000 0.899 126 L HN 0.460 nan 8.230 nan 0.000 0.434 127 E N -1.093 119.183 120.200 0.126 0.000 2.333 127 E HA -0.258 4.092 4.350 0.000 0.000 0.198 127 E C 0.780 177.455 176.600 0.124 0.000 1.007 127 E CA 0.192 56.656 56.400 0.107 0.000 0.845 127 E CB -0.761 28.992 29.700 0.088 0.000 0.766 127 E HN 0.410 nan 8.360 nan 0.000 0.507 128 F N 4.288 124.260 119.950 0.037 0.000 2.495 128 F HA 0.192 4.719 4.527 0.000 0.000 0.365 128 F C -1.950 173.868 175.800 0.031 0.000 1.090 128 F CA -2.569 55.452 58.000 0.035 0.000 1.235 128 F CB 0.646 39.672 39.000 0.044 0.000 1.119 128 F HN -0.153 nan 8.300 nan 0.000 0.562 129 P HA 0.135 nan 4.420 nan 0.000 0.276 129 P C -1.133 176.163 177.300 -0.005 0.000 1.235 129 P CA -0.358 62.641 63.100 -0.168 0.000 0.772 129 P CB 1.188 32.726 31.700 -0.269 0.000 0.871 130 A N 4.005 126.861 122.820 0.061 0.000 3.077 130 A HA 0.246 4.566 4.320 0.000 0.000 0.255 130 A C 0.330 177.938 177.584 0.040 0.000 1.728 130 A CA -0.334 51.755 52.037 0.087 0.000 1.383 130 A CB -0.941 18.095 19.000 0.060 0.000 1.097 130 A HN 0.471 nan 8.150 nan 0.000 0.634 131 V N 1.312 121.246 119.914 0.034 0.000 2.539 131 V HA 0.690 4.810 4.120 0.000 0.000 0.292 131 V C 0.658 176.779 176.094 0.045 0.000 1.045 131 V CA -0.155 62.155 62.300 0.018 0.000 0.945 131 V CB 1.387 33.198 31.823 -0.020 0.000 0.993 131 V HN 0.844 nan 8.190 nan 0.000 0.464 132 A N 4.134 126.980 122.820 0.043 0.000 2.287 132 A HA 0.425 4.745 4.320 0.000 0.000 0.273 132 A C -0.025 177.605 177.584 0.077 0.000 1.091 132 A CA -0.323 51.746 52.037 0.053 0.000 0.817 132 A CB 0.252 19.277 19.000 0.042 0.000 1.069 132 A HN 1.011 nan 8.150 nan 0.000 0.492 133 D N -0.212 120.236 120.400 0.079 0.000 2.389 133 D HA 0.140 4.780 4.640 0.000 0.000 0.247 133 D C 0.688 177.060 176.300 0.120 0.000 1.128 133 D CA -0.009 54.052 54.000 0.103 0.000 0.884 133 D CB 0.181 41.031 40.800 0.084 0.000 1.194 133 D HN 0.402 nan 8.370 nan 0.000 0.441 134 F N 2.897 122.856 119.950 0.015 0.000 2.171 134 F HA -0.093 4.434 4.527 0.000 0.000 0.300 134 F C 1.772 177.578 175.800 0.010 0.000 1.090 134 F CA 1.266 59.272 58.000 0.009 0.000 1.293 134 F CB 0.184 39.188 39.000 0.006 0.000 1.013 134 F HN 0.516 nan 8.300 nan 0.000 0.486 135 E N -0.557 119.571 120.200 -0.120 0.000 2.150 135 E HA -0.193 4.157 4.350 0.000 0.000 0.193 135 E C 2.297 178.792 176.600 -0.174 0.000 0.985 135 E CA 1.276 57.551 56.400 -0.209 0.000 0.814 135 E CB -0.344 29.331 29.700 -0.042 0.000 0.752 135 E HN 0.458 nan 8.360 nan 0.000 0.466 136 C N 0.288 119.534 119.300 -0.089 0.000 2.466 136 C HA -0.065 4.395 4.460 0.000 0.000 0.278 136 C C 2.838 177.779 174.990 -0.081 0.000 1.288 136 C CA 0.942 59.925 59.018 -0.059 0.000 1.722 136 C CB -0.783 26.954 27.740 -0.004 0.000 2.017 136 C HN 0.490 nan 8.230 nan 0.000 0.488 137 T N 0.628 115.126 114.554 -0.094 0.000 2.746 137 T HA -0.153 4.197 4.350 0.000 0.000 0.267 137 T C 1.793 176.407 174.700 -0.144 0.000 1.039 137 T CA 2.120 64.168 62.100 -0.086 0.000 1.142 137 T CB -0.504 68.343 68.868 -0.035 0.000 0.866 137 T HN 0.577 nan 8.240 nan 0.000 0.444 138 T N 1.960 116.343 114.554 -0.286 0.000 2.788 138 T HA 0.006 4.356 4.350 0.000 0.000 0.268 138 T C 2.393 176.989 174.700 -0.173 0.000 1.044 138 T CA 1.081 63.005 62.100 -0.293 0.000 1.139 138 T CB -0.468 68.086 68.868 -0.522 0.000 0.867 138 T HN 0.434 nan 8.240 nan 0.000 0.454 139 A N 0.927 123.656 122.820 -0.152 0.000 1.969 139 A HA 0.086 4.406 4.320 0.000 0.000 0.218 139 A C 2.242 179.783 177.584 -0.071 0.000 1.169 139 A CA 1.037 53.016 52.037 -0.097 0.000 0.635 139 A CB -0.664 18.287 19.000 -0.082 0.000 0.810 139 A HN 0.465 nan 8.150 nan 0.000 0.445 140 L N -0.932 120.252 121.223 -0.065 0.000 2.131 140 L HA -0.088 4.252 4.340 0.000 0.000 0.206 140 L C 2.468 179.313 176.870 -0.042 0.000 1.087 140 L CA 0.642 55.456 54.840 -0.044 0.000 0.767 140 L CB -0.346 41.694 42.059 -0.031 0.000 0.917 140 L HN 0.219 nan 8.230 nan 0.000 0.441 141 V N -0.284 119.601 119.914 -0.049 0.000 2.358 141 V HA -0.246 3.874 4.120 0.000 0.000 0.246 141 V C 2.326 178.396 176.094 -0.041 0.000 1.047 141 V CA 1.704 63.980 62.300 -0.040 0.000 1.035 141 V CB -0.365 31.435 31.823 -0.038 0.000 0.658 141 V HN 0.431 nan 8.190 nan 0.000 0.452 142 E N -0.045 120.124 120.200 -0.051 0.000 2.204 142 E HA -0.122 4.228 4.350 0.000 0.000 0.194 142 E C 2.264 178.839 176.600 -0.042 0.000 0.989 142 E CA 1.083 57.456 56.400 -0.045 0.000 0.824 142 E CB -0.195 29.474 29.700 -0.051 0.000 0.756 142 E HN 0.599 nan 8.360 nan 0.000 0.477 143 A N 1.256 124.049 122.820 -0.045 0.000 1.968 143 A HA 0.002 4.322 4.320 0.000 0.000 0.217 143 A C 2.330 179.887 177.584 -0.046 0.000 1.169 143 A CA 1.313 53.323 52.037 -0.045 0.000 0.638 143 A CB -0.315 18.657 19.000 -0.045 0.000 0.812 143 A HN 0.272 nan 8.150 nan 0.000 0.446 144 A N -0.325 122.471 122.820 -0.040 0.000 1.930 144 A HA 0.090 4.410 4.320 0.000 0.000 0.217 144 A C 2.328 179.893 177.584 -0.031 0.000 1.175 144 A CA 2.385 54.401 52.037 -0.034 0.000 0.627 144 A CB -0.726 18.259 19.000 -0.025 0.000 0.815 144 A HN 0.643 nan 8.150 nan 0.000 0.443 145 K N -0.629 119.753 120.400 -0.030 0.000 2.296 145 K HA 0.083 4.403 4.320 0.000 0.000 0.200 145 K C 2.224 178.809 176.600 -0.026 0.000 1.048 145 K CA 1.609 57.882 56.287 -0.025 0.000 0.966 145 K CB -1.009 31.477 32.500 -0.023 0.000 0.754 145 K HN 0.464 nan 8.250 nan 0.000 0.466 146 S N 0.520 116.200 115.700 -0.033 0.000 2.387 146 S HA -0.063 4.407 4.470 0.000 0.000 0.226 146 S C 1.950 176.526 174.600 -0.040 0.000 1.026 146 S CA 1.435 59.614 58.200 -0.035 0.000 0.972 146 S CB -0.375 62.801 63.200 -0.039 0.000 0.814 146 S HN 0.687 nan 8.310 nan 0.000 0.477 147 I N -1.504 119.032 120.570 -0.056 0.000 3.603 147 I HA 0.457 4.627 4.170 0.000 0.000 0.297 147 I C 0.891 176.983 176.117 -0.041 0.000 1.269 147 I CA 0.467 61.720 61.300 -0.078 0.000 1.361 147 I CB -0.383 37.522 38.000 -0.158 0.000 1.063 147 I HN 0.242 nan 8.210 nan 0.000 0.448 148 G N 1.347 110.138 108.800 -0.014 0.000 2.738 148 G HA2 0.213 4.173 3.960 0.000 0.000 0.262 148 G HA3 0.213 4.173 3.960 0.000 0.000 0.262 148 G C -0.298 174.645 174.900 0.073 0.000 1.032 148 G CA -0.137 44.975 45.100 0.019 0.000 1.278 148 G HN 1.034 nan 8.290 nan 0.000 0.537 149 A N 1.499 124.354 122.820 0.058 0.000 2.539 149 A HA 0.932 5.252 4.320 0.000 0.000 0.296 149 A C 0.277 177.862 177.584 0.002 0.000 1.073 149 A CA 0.025 52.117 52.037 0.091 0.000 0.700 149 A CB 1.326 20.431 19.000 0.174 0.000 1.296 149 A HN 1.275 nan 8.150 nan 0.000 0.405 150 T N 2.803 117.340 114.554 -0.028 0.000 2.751 150 T HA 0.423 4.773 4.350 0.000 0.000 0.290 150 T C 0.069 174.647 174.700 -0.203 0.000 0.919 150 T CA 0.642 62.675 62.100 -0.111 0.000 1.136 150 T CB -0.371 68.448 68.868 -0.081 0.000 0.875 150 T HN 0.592 nan 8.240 nan 0.000 0.532 151 T N 4.476 118.864 114.554 -0.277 0.000 2.829 151 T HA 0.408 4.758 4.350 0.000 0.000 0.280 151 T C -0.515 173.932 174.700 -0.422 0.000 0.999 151 T CA -0.840 61.107 62.100 -0.255 0.000 0.983 151 T CB 0.983 69.790 68.868 -0.101 0.000 0.968 151 T HN 0.540 nan 8.240 nan 0.000 0.446 152 H N 0.905 119.992 119.070 0.029 0.000 2.538 152 H HA 0.573 5.129 4.556 -0.000 0.000 0.353 152 H C -0.887 174.457 175.328 0.027 0.000 1.109 152 H CA -0.593 55.479 56.048 0.040 0.000 1.192 152 H CB 1.807 31.598 29.762 0.049 0.000 1.555 152 H HN 0.295 nan 8.280 nan 0.000 0.518 153 V N 1.810 121.810 119.914 0.143 0.000 2.448 153 V HA 0.767 4.887 4.120 0.000 0.000 0.295 153 V C 0.599 176.739 176.094 0.077 0.000 1.025 153 V CA -0.302 62.048 62.300 0.084 0.000 0.859 153 V CB 1.325 33.182 31.823 0.057 0.000 0.988 153 V HN 1.086 nan 8.190 nan 0.000 0.431 154 G N 2.877 111.708 108.800 0.051 0.000 2.392 154 G HA2 0.431 4.391 3.960 0.000 0.000 0.260 154 G HA3 0.431 4.391 3.960 0.000 0.000 0.260 154 G C -1.483 173.420 174.900 0.006 0.000 1.226 154 G CA -0.384 44.736 45.100 0.032 0.000 0.913 154 G HN 0.544 nan 8.290 nan 0.000 0.483 155 V N 0.746 120.652 119.914 -0.014 0.000 2.567 155 V HA 0.673 4.793 4.120 0.000 0.000 0.289 155 V C 0.207 176.251 176.094 -0.083 0.000 1.049 155 V CA -0.169 62.103 62.300 -0.046 0.000 0.969 155 V CB 1.418 33.209 31.823 -0.053 0.000 0.995 155 V HN 0.760 nan 8.190 nan 0.000 0.471 156 T N 3.363 117.856 114.554 -0.101 0.000 2.856 156 T HA 0.654 5.004 4.350 0.000 0.000 0.283 156 T C -0.095 174.488 174.700 -0.194 0.000 1.008 156 T CA -0.289 61.733 62.100 -0.130 0.000 0.997 156 T CB 1.639 70.464 68.868 -0.072 0.000 0.992 156 T HN 0.917 nan 8.240 nan 0.000 0.454 157 A N 2.209 124.865 122.820 -0.273 0.000 2.276 157 A HA 0.623 4.943 4.320 0.000 0.000 0.300 157 A C 0.334 177.884 177.584 -0.057 0.000 1.235 157 A CA -0.441 51.413 52.037 -0.306 0.000 0.867 157 A CB 0.409 19.077 19.000 -0.553 0.000 1.137 157 A HN 0.627 nan 8.150 nan 0.000 0.527 158 S N 2.037 117.712 115.700 -0.042 0.000 2.520 158 S HA 0.503 4.973 4.470 0.000 0.000 0.324 158 S C -0.088 174.539 174.600 0.045 0.000 1.069 158 S CA -0.337 57.873 58.200 0.018 0.000 1.121 158 S CB 0.325 63.525 63.200 -0.001 0.000 0.971 158 S HN 0.946 nan 8.310 nan 0.000 0.463 159 S N 3.097 118.826 115.700 0.049 0.000 2.565 159 S HA 0.356 4.826 4.470 0.000 0.000 0.290 159 S C 0.533 175.129 174.600 -0.007 0.000 1.150 159 S CA -0.562 57.647 58.200 0.014 0.000 1.058 159 S CB 1.213 64.360 63.200 -0.088 0.000 1.032 159 S HN 0.705 nan 8.310 nan 0.000 0.510 160 D N 1.657 122.054 120.400 -0.004 0.000 2.347 160 D HA 0.111 4.751 4.640 0.000 0.000 0.215 160 D C 0.755 177.042 176.300 -0.021 0.000 0.976 160 D CA 0.851 54.850 54.000 -0.001 0.000 0.884 160 D CB 0.214 41.027 40.800 0.022 0.000 0.915 160 D HN 0.714 nan 8.370 nan 0.000 0.526 161 T N -4.034 110.476 114.554 -0.073 0.000 2.916 161 T HA 0.289 4.639 4.350 0.000 0.000 0.292 161 T C 0.490 175.144 174.700 -0.077 0.000 1.055 161 T CA -0.861 61.209 62.100 -0.049 0.000 1.009 161 T CB 1.202 70.025 68.868 -0.075 0.000 1.118 161 T HN -0.132 nan 8.240 nan 0.000 0.497 162 F N -0.190 119.648 119.950 -0.187 0.000 2.387 162 F HA 0.226 4.753 4.527 0.000 0.000 0.294 162 F C 1.062 176.562 175.800 -0.500 0.000 1.093 162 F CA 0.626 58.404 58.000 -0.369 0.000 1.420 162 F CB -0.037 38.681 39.000 -0.469 0.000 1.086 162 F HN 0.682 nan 8.300 nan 0.000 0.531 163 Y N 0.416 120.671 120.300 -0.075 0.000 2.382 163 Y HA 0.159 4.710 4.550 0.000 0.000 0.263 163 Y C -0.489 175.246 175.900 -0.275 0.000 1.103 163 Y CA 0.398 58.411 58.100 -0.145 0.000 1.223 163 Y CB -1.905 36.546 38.460 -0.015 0.000 1.124 163 Y HN -0.209 nan 8.280 nan 0.000 0.501 164 P HA -0.067 nan 4.420 nan 0.000 0.217 164 P C 1.518 178.557 177.300 -0.436 0.000 1.151 164 P CA 2.117 65.075 63.100 -0.237 0.000 0.828 164 P CB -0.179 31.421 31.700 -0.167 0.000 0.788 165 G N -0.101 108.343 108.800 -0.592 0.000 2.509 165 G HA2 -0.191 3.769 3.960 0.000 0.000 0.218 165 G HA3 -0.191 3.769 3.960 0.000 0.000 0.218 165 G C 1.376 175.947 174.900 -0.548 0.000 1.124 165 G CA 0.285 44.853 45.100 -0.887 0.000 0.776 165 G HN 0.361 nan 8.290 nan 0.000 0.547 166 Q N -0.570 118.864 119.800 -0.611 0.000 2.198 166 Q HA 0.207 4.547 4.340 0.000 0.000 0.209 166 Q C -0.106 175.618 176.000 -0.459 0.000 0.848 166 Q CA -0.299 54.945 55.803 -0.932 0.000 0.974 166 Q CB 0.498 28.534 28.738 -1.169 0.000 1.115 166 Q HN 0.492 nan 8.270 nan 0.000 0.494 167 E N 1.388 121.419 120.200 -0.282 0.000 2.252 167 E HA -0.225 4.125 4.350 0.000 0.000 0.218 167 E C -0.867 175.602 176.600 -0.219 0.000 1.253 167 E CA 0.243 56.518 56.400 -0.207 0.000 0.705 167 E CB -0.418 29.298 29.700 0.027 0.000 1.172 167 E HN 0.324 nan 8.360 nan 0.000 0.369 168 R N 0.152 120.498 120.500 -0.258 0.000 2.312 168 R HA 0.258 4.598 4.340 0.000 0.000 0.311 168 R C 0.311 176.510 176.300 -0.169 0.000 1.004 168 R CA -0.193 55.849 56.100 -0.097 0.000 0.902 168 R CB 0.571 30.880 30.300 0.016 0.000 1.073 168 R HN 0.188 nan 8.270 nan 0.000 0.457 169 Y N -0.384 119.951 120.300 0.059 0.000 2.442 169 Y HA 0.057 4.607 4.550 -0.000 0.000 0.250 169 Y C 0.553 176.479 175.900 0.043 0.000 1.113 169 Y CA -0.156 57.970 58.100 0.044 0.000 1.273 169 Y CB 0.575 39.052 38.460 0.028 0.000 1.138 169 Y HN 0.525 nan 8.280 nan 0.000 0.522 170 D N 1.567 122.080 120.400 0.189 0.000 2.608 170 D HA 0.111 4.751 4.640 0.000 0.000 0.224 170 D C 0.017 176.371 176.300 0.090 0.000 1.123 170 D CA 0.208 54.288 54.000 0.133 0.000 1.030 170 D CB -0.143 40.739 40.800 0.135 0.000 1.093 170 D HN 0.237 nan 8.370 nan 0.000 0.497 171 T N -2.079 112.500 114.554 0.041 0.000 2.742 171 T HA 0.161 4.511 4.350 0.000 0.000 0.282 171 T C 0.894 175.600 174.700 0.011 0.000 1.025 171 T CA -0.823 61.254 62.100 -0.038 0.000 1.020 171 T CB 0.403 69.221 68.868 -0.085 0.000 1.317 171 T HN 0.160 nan 8.240 nan 0.000 0.538 172 Y N 1.323 121.557 120.300 -0.110 0.000 2.145 172 Y HA -0.124 4.426 4.550 0.000 0.000 0.286 172 Y C 2.785 178.663 175.900 -0.037 0.000 1.145 172 Y CA 2.538 60.596 58.100 -0.070 0.000 1.148 172 Y CB -0.267 38.143 38.460 -0.083 0.000 0.981 172 Y HN 0.733 nan 8.280 nan 0.000 0.507 173 S N -0.995 114.622 115.700 -0.139 0.000 2.406 173 S HA 0.126 4.596 4.470 0.000 0.000 0.224 173 S C 1.829 176.367 174.600 -0.103 0.000 1.030 173 S CA 0.636 58.720 58.200 -0.192 0.000 0.958 173 S CB -0.546 62.627 63.200 -0.045 0.000 0.811 173 S HN 0.981 nan 8.310 nan 0.000 0.489 174 G N 1.995 110.778 108.800 -0.028 0.000 2.153 174 G HA2 -0.299 3.661 3.960 0.000 0.000 0.252 174 G HA3 -0.299 3.661 3.960 0.000 0.000 0.252 174 G C -0.018 174.960 174.900 0.131 0.000 0.994 174 G CA 0.341 45.474 45.100 0.054 0.000 0.698 174 G HN 1.021 nan 8.290 nan 0.000 0.521 175 R N -1.536 119.008 120.500 0.074 0.000 2.807 175 R HA 0.839 5.179 4.340 0.000 0.000 0.276 175 R C -0.998 175.309 176.300 0.012 0.000 0.979 175 R CA -1.076 55.084 56.100 0.101 0.000 0.928 175 R CB 2.241 32.581 30.300 0.066 0.000 1.191 175 R HN 0.253 nan 8.270 nan 0.000 0.471 176 V N 2.462 122.396 119.914 0.033 0.000 2.540 176 V HA 0.281 4.401 4.120 0.000 0.000 0.302 176 V C -0.063 176.085 176.094 0.091 0.000 1.035 176 V CA -1.088 61.193 62.300 -0.031 0.000 0.873 176 V CB 1.881 33.574 31.823 -0.216 0.000 0.992 176 V HN 0.684 nan 8.190 nan 0.000 0.428 177 V N 5.720 125.709 119.914 0.125 0.000 2.901 177 V HA 0.049 4.169 4.120 0.000 0.000 0.307 177 V C 1.900 178.103 176.094 0.183 0.000 1.084 177 V CA 0.539 62.938 62.300 0.164 0.000 1.184 177 V CB 0.869 32.816 31.823 0.207 0.000 0.941 177 V HN 0.955 nan 8.190 nan 0.000 0.493 178 R N 3.007 123.587 120.500 0.133 0.000 2.140 178 R HA -0.263 4.077 4.340 0.000 0.000 0.250 178 R C 1.935 178.279 176.300 0.074 0.000 1.150 178 R CA 2.770 58.927 56.100 0.095 0.000 0.966 178 R CB -0.655 29.688 30.300 0.071 0.000 0.869 178 R HN 0.993 nan 8.270 nan 0.000 0.445 179 H N -1.115 117.943 119.070 -0.019 0.000 2.422 179 H HA -0.130 4.426 4.556 0.000 0.000 0.298 179 H C 1.143 176.284 175.328 -0.311 0.000 1.098 179 H CA 2.223 58.158 56.048 -0.189 0.000 1.315 179 H CB -0.145 29.449 29.762 -0.279 0.000 1.382 179 H HN 0.211 nan 8.280 nan 0.000 0.523 180 F N -0.060 119.917 119.950 0.044 0.000 2.695 180 F HA 0.203 4.730 4.527 0.000 0.000 0.303 180 F C 0.695 176.482 175.800 -0.022 0.000 1.091 180 F CA -0.280 57.720 58.000 0.000 0.000 1.300 180 F CB 0.382 39.423 39.000 0.068 0.000 1.071 180 F HN -0.177 nan 8.300 nan 0.000 0.578 181 K N 1.027 121.495 120.400 0.113 0.000 2.402 181 K HA 0.201 4.521 4.320 0.000 0.000 0.285 181 K C 1.073 177.689 176.600 0.027 0.000 1.054 181 K CA 0.768 57.121 56.287 0.109 0.000 1.001 181 K CB 0.398 32.958 32.500 0.101 0.000 0.946 181 K HN 0.399 nan 8.250 nan 0.000 0.473 182 G N 2.199 111.034 108.800 0.057 0.000 2.143 182 G HA2 -0.342 3.618 3.960 0.000 0.000 0.248 182 G HA3 -0.342 3.618 3.960 0.000 0.000 0.248 182 G C 0.954 175.781 174.900 -0.122 0.000 0.991 182 G CA 0.876 45.965 45.100 -0.018 0.000 0.689 182 G HN 0.629 nan 8.290 nan 0.000 0.522 183 S N -0.867 114.763 115.700 -0.116 0.000 2.387 183 S HA 0.059 4.529 4.470 0.000 0.000 0.226 183 S C 2.240 176.603 174.600 -0.394 0.000 1.026 183 S CA 1.541 59.534 58.200 -0.346 0.000 0.972 183 S CB -0.249 62.906 63.200 -0.074 0.000 0.814 183 S HN 0.562 nan 8.310 nan 0.000 0.477 184 M N 1.467 121.082 119.600 0.025 0.000 2.117 184 M HA -0.098 4.382 4.480 0.000 0.000 0.262 184 M C 2.418 178.747 176.300 0.049 0.000 1.065 184 M CA 1.900 57.315 55.300 0.191 0.000 1.114 184 M CB -0.246 32.520 32.600 0.277 0.000 1.361 184 M HN 0.465 nan 8.290 nan 0.000 0.408 185 E N -0.222 119.968 120.200 -0.016 0.000 2.110 185 E HA -0.285 4.065 4.350 0.000 0.000 0.193 185 E C 1.749 178.299 176.600 -0.084 0.000 0.988 185 E CA 1.612 57.993 56.400 -0.032 0.000 0.804 185 E CB 0.061 29.740 29.700 -0.035 0.000 0.745 185 E HN 0.531 nan 8.360 nan 0.000 0.458 186 E N -0.238 119.829 120.200 -0.222 0.000 2.047 186 E HA -0.164 4.186 4.350 0.000 0.000 0.191 186 E C 1.625 178.139 176.600 -0.143 0.000 0.987 186 E CA 1.615 57.840 56.400 -0.293 0.000 0.799 186 E CB -0.280 29.078 29.700 -0.569 0.000 0.752 186 E HN 0.383 nan 8.360 nan 0.000 0.449 187 W N 0.714 122.010 121.300 -0.007 0.000 2.363 187 W HA -0.152 4.508 4.660 -0.000 0.000 0.296 187 W C 2.503 178.990 176.519 -0.054 0.000 1.212 187 W CA 0.460 57.781 57.345 -0.039 0.000 1.260 187 W CB -0.153 29.259 29.460 -0.080 0.000 1.131 187 W HN 0.180 nan 8.180 nan 0.000 0.530 188 Q N 0.330 120.221 119.800 0.152 0.000 2.084 188 Q HA -0.185 4.155 4.340 0.000 0.000 0.202 188 Q C 2.480 178.517 176.000 0.061 0.000 0.978 188 Q CA 1.767 57.616 55.803 0.076 0.000 0.844 188 Q CB -0.522 28.244 28.738 0.047 0.000 0.898 188 Q HN 0.319 nan 8.270 nan 0.000 0.426 189 A N 0.087 122.934 122.820 0.045 0.000 2.066 189 A HA -0.072 4.248 4.320 0.000 0.000 0.218 189 A C 1.776 179.389 177.584 0.048 0.000 1.157 189 A CA 0.898 52.953 52.037 0.031 0.000 0.670 189 A CB -0.212 18.790 19.000 0.003 0.000 0.804 189 A HN 0.293 nan 8.150 nan 0.000 0.453 190 M N -1.477 118.176 119.600 0.088 0.000 2.495 190 M HA 0.179 4.659 4.480 0.000 0.000 0.237 190 M C 1.309 177.658 176.300 0.081 0.000 1.131 190 M CA 0.794 56.156 55.300 0.103 0.000 1.032 190 M CB 0.406 33.119 32.600 0.188 0.000 1.513 190 M HN 0.593 nan 8.290 nan 0.000 0.488 191 G N 0.558 109.400 108.800 0.070 0.000 2.157 191 G HA2 -0.198 3.762 3.960 0.000 0.000 0.239 191 G HA3 -0.198 3.762 3.960 0.000 0.000 0.239 191 G C 0.064 174.984 174.900 0.033 0.000 0.982 191 G CA -0.222 44.908 45.100 0.051 0.000 0.650 191 G HN 0.288 nan 8.290 nan 0.000 0.527 192 V N 2.024 121.954 119.914 0.028 0.000 2.599 192 V HA 0.179 4.299 4.120 0.000 0.000 0.300 192 V C 1.883 177.928 176.094 -0.080 0.000 1.034 192 V CA 1.165 63.438 62.300 -0.046 0.000 1.115 192 V CB 1.125 32.895 31.823 -0.089 0.000 0.934 192 V HN 0.402 nan 8.190 nan 0.000 0.485 193 M N 3.139 122.677 119.600 -0.103 0.000 2.248 193 M HA 0.099 4.579 4.480 0.000 0.000 0.265 193 M C 0.715 176.921 176.300 -0.158 0.000 1.079 193 M CA 1.120 56.350 55.300 -0.116 0.000 1.150 193 M CB -0.043 32.510 32.600 -0.078 0.000 1.366 193 M HN 0.953 nan 8.290 nan 0.000 0.433 194 N N -1.500 117.083 118.700 -0.195 0.000 3.020 194 N HA 0.204 4.944 4.740 0.000 0.000 0.248 194 N C -1.948 173.399 175.510 -0.271 0.000 1.480 194 N CA -0.676 52.260 53.050 -0.189 0.000 0.874 194 N CB 1.319 39.757 38.487 -0.081 0.000 1.433 194 N HN 0.046 nan 8.380 nan 0.000 0.530 195 Y N -0.505 119.754 120.300 -0.068 0.000 2.364 195 Y HA 0.415 4.965 4.550 0.000 0.000 0.340 195 Y C 0.094 175.950 175.900 -0.073 0.000 0.975 195 Y CA -0.444 57.603 58.100 -0.088 0.000 1.089 195 Y CB 1.770 40.158 38.460 -0.119 0.000 1.192 195 Y HN 0.753 nan 8.280 nan 0.000 0.454 196 E N 0.659 120.934 120.200 0.124 0.000 2.391 196 E HA 0.500 4.850 4.350 0.000 0.000 0.256 196 E C -0.977 175.655 176.600 0.054 0.000 0.975 196 E CA -0.823 55.619 56.400 0.071 0.000 0.881 196 E CB 1.271 30.999 29.700 0.047 0.000 1.728 196 E HN 0.532 nan 8.360 nan 0.000 0.446 197 M N -0.561 119.066 119.600 0.044 0.000 2.327 197 M HA 0.332 4.812 4.480 0.000 0.000 0.365 197 M C -0.212 176.102 176.300 0.023 0.000 0.992 197 M CA 0.268 55.588 55.300 0.034 0.000 0.985 197 M CB 0.696 33.323 32.600 0.046 0.000 1.673 197 M HN 0.549 nan 8.290 nan 0.000 0.586 198 E N -0.999 119.212 120.200 0.019 0.000 2.555 198 E HA 0.057 4.407 4.350 0.000 0.000 0.209 198 E C 1.767 178.365 176.600 -0.002 0.000 0.847 198 E CA 0.614 57.020 56.400 0.009 0.000 1.438 198 E CB 0.405 30.111 29.700 0.011 0.000 1.420 198 E HN 0.296 nan 8.360 nan 0.000 0.755 199 S N 1.029 116.729 115.700 0.001 0.000 2.382 199 S HA -0.141 4.329 4.470 0.000 0.000 0.228 199 S C 2.217 176.811 174.600 -0.010 0.000 1.027 199 S CA 1.061 59.257 58.200 -0.006 0.000 0.991 199 S CB -0.308 62.889 63.200 -0.004 0.000 0.823 199 S HN 0.238 nan 8.310 nan 0.000 0.469 200 A N 1.752 124.571 122.820 -0.002 0.000 1.908 200 A HA -0.056 4.264 4.320 0.000 0.000 0.218 200 A C 2.461 180.049 177.584 0.007 0.000 1.181 200 A CA 2.209 54.252 52.037 0.010 0.000 0.627 200 A CB -1.697 17.315 19.000 0.021 0.000 0.818 200 A HN 0.582 nan 8.150 nan 0.000 0.445 201 T N -0.126 114.425 114.554 -0.006 0.000 2.737 201 T HA -0.102 4.248 4.350 0.000 0.000 0.265 201 T C 1.882 176.511 174.700 -0.119 0.000 1.038 201 T CA 1.464 63.547 62.100 -0.029 0.000 1.144 201 T CB -0.383 68.477 68.868 -0.014 0.000 0.866 201 T HN 0.350 nan 8.240 nan 0.000 0.434 202 L N 0.892 122.048 121.223 -0.110 0.000 2.017 202 L HA 0.021 4.361 4.340 0.000 0.000 0.208 202 L C 2.174 178.954 176.870 -0.151 0.000 1.073 202 L CA 1.660 56.401 54.840 -0.165 0.000 0.745 202 L CB -0.538 41.456 42.059 -0.109 0.000 0.894 202 L HN 0.231 nan 8.230 nan 0.000 0.432 203 L N -1.322 119.859 121.223 -0.069 0.000 2.093 203 L HA -0.154 4.186 4.340 0.000 0.000 0.208 203 L C 2.358 179.230 176.870 0.004 0.000 1.085 203 L CA 1.539 56.366 54.840 -0.021 0.000 0.755 203 L CB -1.057 41.010 42.059 0.013 0.000 0.904 203 L HN 0.306 nan 8.230 nan 0.000 0.435 204 T N 0.618 115.172 114.554 0.000 0.000 2.737 204 T HA -0.213 4.137 4.350 0.000 0.000 0.265 204 T C 1.865 176.495 174.700 -0.118 0.000 1.038 204 T CA 1.855 63.982 62.100 0.044 0.000 1.144 204 T CB -0.234 68.680 68.868 0.077 0.000 0.866 204 T HN 0.431 nan 8.240 nan 0.000 0.434 205 M N 0.227 119.627 119.600 -0.333 0.000 2.296 205 M HA -0.012 4.468 4.480 0.000 0.000 0.265 205 M C 2.130 178.184 176.300 -0.411 0.000 1.064 205 M CA 1.483 56.371 55.300 -0.687 0.000 1.109 205 M CB -0.983 30.784 32.600 -1.389 0.000 1.396 205 M HN 0.190 nan 8.290 nan 0.000 0.430 206 C N 1.188 120.332 119.300 -0.261 0.000 2.505 206 C HA 0.228 4.688 4.460 0.000 0.000 0.279 206 C C 3.249 178.224 174.990 -0.025 0.000 1.316 206 C CA 0.885 59.819 59.018 -0.139 0.000 1.720 206 C CB -0.978 26.701 27.740 -0.102 0.000 2.050 206 C HN 0.761 nan 8.230 nan 0.000 0.493 207 A N 1.018 123.858 122.820 0.033 0.000 2.015 207 A HA -0.107 4.213 4.320 0.000 0.000 0.219 207 A C 2.109 179.791 177.584 0.164 0.000 1.163 207 A CA 2.010 54.136 52.037 0.150 0.000 0.646 207 A CB -0.561 18.600 19.000 0.268 0.000 0.806 207 A HN 0.695 nan 8.150 nan 0.000 0.448 208 S N -1.925 113.767 115.700 -0.013 0.000 2.577 208 S HA 0.198 4.668 4.470 0.000 0.000 0.219 208 S C 0.934 175.492 174.600 -0.070 0.000 0.962 208 S CA 0.252 58.352 58.200 -0.167 0.000 0.921 208 S CB 0.125 63.015 63.200 -0.517 0.000 0.789 208 S HN 0.627 nan 8.310 nan 0.000 0.497 209 Q N 0.125 119.908 119.800 -0.027 0.000 2.103 209 Q HA 0.330 4.670 4.340 0.000 0.000 0.219 209 Q C 0.603 176.618 176.000 0.025 0.000 0.784 209 Q CA 0.124 55.925 55.803 -0.003 0.000 1.014 209 Q CB 1.221 29.945 28.738 -0.023 0.000 1.183 209 Q HN 0.652 nan 8.270 nan 0.000 0.469 210 G N 1.624 110.449 108.800 0.041 0.000 2.182 210 G HA2 -0.250 3.710 3.960 0.000 0.000 0.248 210 G HA3 -0.250 3.710 3.960 0.000 0.000 0.248 210 G C -0.287 174.652 174.900 0.066 0.000 1.042 210 G CA 0.070 45.204 45.100 0.055 0.000 0.775 210 G HN 0.204 nan 8.290 nan 0.000 0.501 211 L N -0.489 120.778 121.223 0.073 0.000 2.346 211 L HA 0.651 4.991 4.340 0.000 0.000 0.274 211 L C 0.920 177.864 176.870 0.124 0.000 1.007 211 L CA -1.152 53.760 54.840 0.119 0.000 0.818 211 L CB 1.532 43.688 42.059 0.162 0.000 1.284 211 L HN 0.052 nan 8.230 nan 0.000 0.424 212 R N 1.821 122.407 120.500 0.144 0.000 2.308 212 R HA 0.747 5.087 4.340 0.000 0.000 0.305 212 R C -0.667 175.734 176.300 0.167 0.000 1.053 212 R CA -0.432 55.741 56.100 0.121 0.000 0.957 212 R CB 1.457 31.804 30.300 0.078 0.000 1.022 212 R HN 0.719 nan 8.270 nan 0.000 0.461 213 A N 1.513 124.405 122.820 0.120 0.000 2.455 213 A HA 0.749 5.069 4.320 0.000 0.000 0.300 213 A C -0.742 176.886 177.584 0.073 0.000 1.040 213 A CA -0.612 51.496 52.037 0.119 0.000 0.697 213 A CB 2.180 21.224 19.000 0.072 0.000 1.265 213 A HN 0.765 nan 8.150 nan 0.000 0.407 214 G N -0.064 108.777 108.800 0.068 0.000 2.574 214 G HA2 0.698 4.658 3.960 0.000 0.000 0.299 214 G HA3 0.698 4.658 3.960 0.000 0.000 0.299 214 G C -1.152 173.770 174.900 0.036 0.000 1.298 214 G CA -0.561 44.562 45.100 0.039 0.000 0.952 214 G HN 1.196 nan 8.290 nan 0.000 0.477 215 M N 1.751 121.365 119.600 0.023 0.000 2.271 215 M HA 0.714 5.194 4.480 0.000 0.000 0.285 215 M C -1.905 174.404 176.300 0.015 0.000 1.059 215 M CA -0.680 54.632 55.300 0.021 0.000 0.940 215 M CB 2.155 34.765 32.600 0.017 0.000 1.636 215 M HN 0.646 nan 8.290 nan 0.000 0.460 216 V N 4.045 123.969 119.914 0.017 0.000 2.841 216 V HA 1.043 5.163 4.120 0.000 0.000 0.310 216 V C -1.549 174.557 176.094 0.019 0.000 1.090 216 V CA 0.088 62.398 62.300 0.015 0.000 0.930 216 V CB 2.043 33.871 31.823 0.010 0.000 1.014 216 V HN 1.163 nan 8.190 nan 0.000 0.425 217 A N 3.615 126.448 122.820 0.022 0.000 2.572 217 A HA 0.925 5.245 4.320 0.000 0.000 0.295 217 A C -0.347 177.255 177.584 0.031 0.000 1.072 217 A CA -0.130 51.922 52.037 0.025 0.000 0.691 217 A CB 1.982 20.996 19.000 0.023 0.000 1.291 217 A HN 1.516 nan 8.150 nan 0.000 0.404 218 G N 0.129 108.947 108.800 0.031 0.000 2.416 218 G HA2 0.539 4.499 3.960 0.000 0.000 0.324 218 G HA3 0.539 4.499 3.960 0.000 0.000 0.324 218 G C -0.621 174.295 174.900 0.027 0.000 1.194 218 G CA -0.410 44.709 45.100 0.033 0.000 0.922 218 G HN 0.917 nan 8.290 nan 0.000 0.467 219 V N 3.584 123.512 119.914 0.024 0.000 2.470 219 V HA 0.100 4.220 4.120 0.000 0.000 0.276 219 V C 1.316 177.418 176.094 0.013 0.000 1.040 219 V CA 0.187 62.497 62.300 0.017 0.000 1.008 219 V CB 0.588 32.418 31.823 0.012 0.000 0.990 219 V HN 0.782 nan 8.190 nan 0.000 0.477 220 I N 3.207 123.788 120.570 0.018 0.000 4.035 220 I HA 0.493 4.663 4.170 0.000 0.000 0.321 220 I C 0.294 176.423 176.117 0.020 0.000 1.289 220 I CA 0.411 61.722 61.300 0.018 0.000 1.236 220 I CB 0.909 38.923 38.000 0.024 0.000 1.076 220 I HN 0.400 nan 8.210 nan 0.000 0.418 221 V N 1.278 121.205 119.914 0.021 0.000 3.012 221 V HA 0.458 4.578 4.120 0.000 0.000 0.307 221 V C -1.651 174.449 176.094 0.011 0.000 1.166 221 V CA -0.600 61.712 62.300 0.020 0.000 0.974 221 V CB 2.444 34.287 31.823 0.032 0.000 1.040 221 V HN 0.341 nan 8.190 nan 0.000 0.428 222 N N 3.932 122.636 118.700 0.007 0.000 2.407 222 N HA 0.395 5.135 4.740 0.000 0.000 0.277 222 N C 0.593 176.110 175.510 0.011 0.000 0.995 222 N CA -0.614 52.435 53.050 -0.001 0.000 0.903 222 N CB 1.960 40.439 38.487 -0.014 0.000 1.218 222 N HN 0.545 nan 8.380 nan 0.000 0.487 223 R N 0.752 121.264 120.500 0.019 0.000 2.148 223 R HA -0.051 4.289 4.340 0.000 0.000 0.227 223 R C 1.573 177.893 176.300 0.034 0.000 1.103 223 R CA 1.301 57.423 56.100 0.037 0.000 0.983 223 R CB -0.661 29.680 30.300 0.069 0.000 0.874 223 R HN 0.692 nan 8.270 nan 0.000 0.451 224 T N -2.546 112.021 114.554 0.021 0.000 3.067 224 T HA 0.026 4.376 4.350 0.000 0.000 0.261 224 T C 1.719 176.428 174.700 0.016 0.000 1.110 224 T CA 0.521 62.632 62.100 0.019 0.000 1.113 224 T CB 0.257 69.132 68.868 0.011 0.000 0.917 224 T HN 0.200 nan 8.240 nan 0.000 0.499 225 Q N -0.108 119.700 119.800 0.013 0.000 2.274 225 Q HA 0.346 4.686 4.340 0.000 0.000 0.198 225 Q C 1.062 177.072 176.000 0.017 0.000 0.955 225 Q CA 0.403 56.213 55.803 0.012 0.000 0.859 225 Q CB 0.528 29.270 28.738 0.007 0.000 0.956 225 Q HN 0.508 nan 8.270 nan 0.000 0.516 226 Q N -1.581 118.231 119.800 0.020 0.000 2.893 226 Q HA 0.159 4.499 4.340 0.000 0.000 0.331 226 Q C -0.363 175.656 176.000 0.032 0.000 0.893 226 Q CA -0.425 55.394 55.803 0.025 0.000 0.783 226 Q CB 1.749 30.501 28.738 0.023 0.000 1.440 226 Q HN -0.062 nan 8.270 nan 0.000 0.508 227 E N -0.398 119.825 120.200 0.039 0.000 2.406 227 E HA 0.154 4.504 4.350 0.000 0.000 0.204 227 E C 0.098 176.731 176.600 0.056 0.000 0.820 227 E CA 0.287 56.716 56.400 0.048 0.000 1.136 227 E CB 0.616 30.351 29.700 0.060 0.000 1.129 227 E HN 0.564 nan 8.360 nan 0.000 0.530 228 I N 1.166 121.767 120.570 0.051 0.000 2.395 228 I HA 0.324 4.494 4.170 0.000 0.000 0.289 228 I C -2.271 173.869 176.117 0.039 0.000 1.023 228 I CA -1.944 59.386 61.300 0.050 0.000 1.350 228 I CB 0.489 38.516 38.000 0.044 0.000 1.409 228 I HN -0.228 nan 8.210 nan 0.000 0.507 229 P HA 0.250 nan 4.420 nan 0.000 0.323 229 P C -0.561 176.751 177.300 0.021 0.000 1.319 229 P CA -0.391 62.727 63.100 0.030 0.000 0.741 229 P CB 0.434 32.154 31.700 0.033 0.000 1.545 230 N N -2.432 116.277 118.700 0.015 0.000 3.312 230 N HA 0.542 5.282 4.740 0.000 0.000 0.361 230 N C -0.103 175.411 175.510 0.006 0.000 1.476 230 N CA -0.031 53.025 53.050 0.009 0.000 0.669 230 N CB 1.428 39.918 38.487 0.005 0.000 1.629 230 N HN 0.283 nan 8.380 nan 0.000 0.612 231 A N -0.323 122.499 122.820 0.003 0.000 1.780 231 A HA 0.247 4.567 4.320 0.000 0.000 0.208 231 A C 1.428 179.011 177.584 -0.002 0.000 1.761 231 A CA 0.040 52.078 52.037 0.000 0.000 1.183 231 A CB 0.011 19.012 19.000 0.000 0.000 1.162 231 A HN 0.592 nan 8.150 nan 0.000 0.472 232 E N 0.563 120.762 120.200 -0.003 0.000 2.051 232 E HA -0.104 4.246 4.350 0.000 0.000 0.189 232 E C 2.070 178.665 176.600 -0.008 0.000 0.979 232 E CA 1.882 58.280 56.400 -0.005 0.000 0.803 232 E CB -0.199 29.498 29.700 -0.005 0.000 0.761 232 E HN 0.720 nan 8.360 nan 0.000 0.451 233 T N 0.124 114.672 114.554 -0.009 0.000 2.951 233 T HA -0.086 4.264 4.350 0.000 0.000 0.268 233 T C 1.936 176.628 174.700 -0.014 0.000 1.073 233 T CA 0.796 62.886 62.100 -0.016 0.000 1.134 233 T CB -0.129 68.729 68.868 -0.017 0.000 0.884 233 T HN 0.045 nan 8.240 nan 0.000 0.479 234 M N 0.709 120.306 119.600 -0.005 0.000 2.132 234 M HA -0.020 4.460 4.480 0.000 0.000 0.263 234 M C 2.346 178.647 176.300 0.001 0.000 1.065 234 M CA 1.580 56.880 55.300 -0.000 0.000 1.122 234 M CB -0.153 32.449 32.600 0.003 0.000 1.365 234 M HN 0.063 nan 8.290 nan 0.000 0.411 235 K N -0.296 120.103 120.400 -0.001 0.000 2.057 235 K HA -0.170 4.150 4.320 0.000 0.000 0.206 235 K C 1.992 178.597 176.600 0.008 0.000 1.050 235 K CA 1.627 57.914 56.287 0.001 0.000 0.935 235 K CB -0.050 32.449 32.500 -0.002 0.000 0.715 235 K HN 0.514 nan 8.250 nan 0.000 0.439 236 Q N -0.575 119.226 119.800 0.003 0.000 2.172 236 Q HA -0.086 4.254 4.340 0.000 0.000 0.200 236 Q C 1.811 177.822 176.000 0.018 0.000 0.964 236 Q CA 1.576 57.385 55.803 0.009 0.000 0.855 236 Q CB 0.203 28.929 28.738 -0.020 0.000 0.918 236 Q HN 0.262 nan 8.270 nan 0.000 0.444 237 T N 0.653 115.206 114.554 -0.002 0.000 2.857 237 T HA -0.099 4.251 4.350 0.000 0.000 0.266 237 T C 1.397 176.131 174.700 0.057 0.000 1.048 237 T CA 0.902 63.009 62.100 0.013 0.000 1.139 237 T CB -0.048 68.816 68.868 -0.006 0.000 0.874 237 T HN 0.276 nan 8.240 nan 0.000 0.455 238 E N 0.866 121.087 120.200 0.036 0.000 2.150 238 E HA -0.037 4.314 4.350 0.000 0.000 0.193 238 E C 2.402 179.023 176.600 0.035 0.000 0.985 238 E CA 0.627 57.045 56.400 0.029 0.000 0.814 238 E CB -0.091 29.616 29.700 0.011 0.000 0.752 238 E HN 0.284 nan 8.360 nan 0.000 0.466 239 S N -0.647 115.082 115.700 0.047 0.000 2.406 239 S HA -0.104 4.366 4.470 0.000 0.000 0.228 239 S C 1.740 176.382 174.600 0.070 0.000 1.020 239 S CA 0.499 58.726 58.200 0.045 0.000 0.965 239 S CB -0.081 63.146 63.200 0.045 0.000 0.798 239 S HN 0.364 nan 8.310 nan 0.000 0.488 240 H N 0.278 119.340 119.070 -0.013 0.000 2.333 240 H HA 0.037 4.593 4.556 -0.000 0.000 0.302 240 H C 2.305 177.625 175.328 -0.013 0.000 1.075 240 H CA 1.305 57.345 56.048 -0.013 0.000 1.348 240 H CB -0.074 29.681 29.762 -0.011 0.000 1.393 240 H HN 0.460 nan 8.280 nan 0.000 0.509 241 A N 0.319 123.197 122.820 0.097 0.000 1.968 241 A HA -0.070 4.250 4.320 0.000 0.000 0.217 241 A C 2.667 180.253 177.584 0.003 0.000 1.169 241 A CA 0.958 53.020 52.037 0.041 0.000 0.638 241 A CB -0.650 18.376 19.000 0.045 0.000 0.812 241 A HN 0.234 nan 8.150 nan 0.000 0.446 242 V N 0.097 120.010 119.914 -0.001 0.000 2.407 242 V HA -0.249 3.871 4.120 0.000 0.000 0.248 242 V C 2.557 178.630 176.094 -0.034 0.000 1.055 242 V CA 2.442 64.732 62.300 -0.017 0.000 1.049 242 V CB -0.524 31.288 31.823 -0.019 0.000 0.662 242 V HN 0.666 nan 8.190 nan 0.000 0.455 243 K N 0.314 120.681 120.400 -0.055 0.000 2.103 243 K HA -0.150 4.170 4.320 0.000 0.000 0.207 243 K C 1.773 178.329 176.600 -0.072 0.000 1.048 243 K CA 1.741 57.981 56.287 -0.078 0.000 0.930 243 K CB -0.388 32.034 32.500 -0.131 0.000 0.716 243 K HN 0.471 nan 8.250 nan 0.000 0.444 244 I N -0.492 120.036 120.570 -0.069 0.000 2.252 244 I HA -0.218 3.952 4.170 0.000 0.000 0.245 244 I C 2.147 178.241 176.117 -0.037 0.000 1.102 244 I CA 0.775 62.042 61.300 -0.054 0.000 1.385 244 I CB -0.227 37.748 38.000 -0.042 0.000 1.064 244 I HN -0.002 nan 8.210 nan 0.000 0.414 245 V N 0.254 120.152 119.914 -0.027 0.000 2.667 245 V HA -0.153 3.967 4.120 0.000 0.000 0.252 245 V C 2.226 178.307 176.094 -0.022 0.000 1.065 245 V CA 1.364 63.653 62.300 -0.018 0.000 1.083 245 V CB 0.239 32.057 31.823 -0.007 0.000 0.692 245 V HN 0.221 nan 8.190 nan 0.000 0.468 246 V N -0.370 119.527 119.914 -0.027 0.000 2.407 246 V HA -0.129 3.991 4.120 0.000 0.000 0.245 246 V C 2.402 178.478 176.094 -0.030 0.000 1.041 246 V CA 1.882 64.166 62.300 -0.027 0.000 1.040 246 V CB -0.462 31.344 31.823 -0.028 0.000 0.671 246 V HN 0.596 nan 8.190 nan 0.000 0.455 247 E N 1.024 121.203 120.200 -0.036 0.000 2.110 247 E HA -0.164 4.186 4.350 0.000 0.000 0.193 247 E C 2.102 178.680 176.600 -0.037 0.000 0.988 247 E CA 1.542 57.919 56.400 -0.038 0.000 0.804 247 E CB -0.371 29.302 29.700 -0.046 0.000 0.745 247 E HN 0.523 nan 8.360 nan 0.000 0.458 248 A N 0.454 123.252 122.820 -0.036 0.000 1.969 248 A HA 0.050 4.370 4.320 0.000 0.000 0.218 248 A C 2.366 179.929 177.584 -0.035 0.000 1.169 248 A CA 1.564 53.579 52.037 -0.038 0.000 0.635 248 A CB -0.745 18.234 19.000 -0.035 0.000 0.810 248 A HN 0.360 nan 8.150 nan 0.000 0.445 249 A N -0.201 122.601 122.820 -0.030 0.000 1.969 249 A HA -0.119 4.201 4.320 0.000 0.000 0.218 249 A C 2.191 179.757 177.584 -0.030 0.000 1.169 249 A CA 1.373 53.392 52.037 -0.030 0.000 0.635 249 A CB -0.410 18.575 19.000 -0.026 0.000 0.810 249 A HN 0.536 nan 8.150 nan 0.000 0.445 250 R N -0.900 119.583 120.500 -0.029 0.000 2.096 250 R HA -0.064 4.276 4.340 0.000 0.000 0.235 250 R C 2.327 178.611 176.300 -0.028 0.000 1.127 250 R CA 1.577 57.661 56.100 -0.026 0.000 0.968 250 R CB -0.194 30.090 30.300 -0.026 0.000 0.861 250 R HN 0.441 nan 8.270 nan 0.000 0.440 251 R N -0.023 120.458 120.500 -0.032 0.000 2.153 251 R HA 0.021 4.361 4.340 0.000 0.000 0.218 251 R C 1.767 178.046 176.300 -0.034 0.000 1.072 251 R CA 0.777 56.857 56.100 -0.034 0.000 0.990 251 R CB 0.097 30.371 30.300 -0.043 0.000 0.889 251 R HN 0.163 nan 8.270 nan 0.000 0.452 252 L N 0.077 121.279 121.223 -0.035 0.000 2.529 252 L HA 0.131 4.471 4.340 0.000 0.000 0.223 252 L C 0.627 177.478 176.870 -0.030 0.000 1.113 252 L CA -0.078 54.742 54.840 -0.034 0.000 0.861 252 L CB 0.101 42.139 42.059 -0.036 0.000 1.012 252 L HN 0.069 nan 8.230 nan 0.000 0.461 253 L N 0.000 121.206 121.223 -0.029 0.000 2.949 253 L HA 0.000 4.340 4.340 0.000 0.000 0.249 253 L CA 0.000 54.824 54.840 -0.027 0.000 0.813 253 L CB 0.000 42.043 42.059 -0.026 0.000 0.961 253 L HN 0.000 nan 8.230 nan 0.000 0.502