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 3cme_1_C DATA FIRST_RESID 1 DATA SEQUENCE MQATIYDLDG NTDGEVDLPD VFETPVRSDL IGKAVRAAQA NRKQDYGSDE DATA SEQUENCE YAGLRTPAES FGSGRGQAHV PKQDGRARRV PQAVKGRSAH PPKTEKDRSL DATA SEQUENCE DLNDKERQLA VRSALAATAD ADLVADRGHE FDRDEVPVVV SDDFEDLVKT DATA SEQUENCE QEVVSLLEAL DVHADIDRAD ETKIKAGQGS ARGRKYRRPA SILFVTSDEP DATA SEQUENCE STAARNLAGA DVATASEVNT EDLAPGGAPG RLTVFTESAL AEVAER 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 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.258 176.300 -0.069 0.000 1.140 1 M CA 0.000 55.271 55.300 -0.049 0.000 0.988 1 M CB 0.000 32.567 32.600 -0.055 0.000 1.302 2 Q N 1.031 120.786 119.800 -0.076 0.000 2.365 2 Q HA 0.874 5.214 4.340 -0.000 0.000 0.269 2 Q C -1.457 174.480 176.000 -0.106 0.000 1.061 2 Q CA -0.649 55.104 55.803 -0.083 0.000 0.816 2 Q CB 2.043 30.745 28.738 -0.061 0.000 1.325 2 Q HN 0.713 nan 8.270 nan 0.000 0.446 3 A N 1.348 124.096 122.820 -0.121 0.000 2.356 3 A HA 0.723 5.043 4.320 -0.000 0.000 0.310 3 A C -0.628 176.908 177.584 -0.080 0.000 1.075 3 A CA -0.815 51.145 52.037 -0.128 0.000 0.746 3 A CB 1.226 20.096 19.000 -0.217 0.000 1.221 3 A HN 0.707 nan 8.150 nan 0.000 0.443 4 T N 3.232 117.767 114.554 -0.032 0.000 2.814 4 T HA 0.386 4.735 4.350 -0.000 0.000 0.297 4 T C 0.401 175.113 174.700 0.019 0.000 0.956 4 T CA 0.482 62.561 62.100 -0.035 0.000 1.123 4 T CB -0.143 68.728 68.868 0.006 0.000 0.902 4 T HN 0.416 nan 8.240 nan 0.000 0.528 5 I N 2.508 123.022 120.570 -0.094 0.000 2.677 5 I HA 0.413 4.583 4.170 -0.000 0.000 0.305 5 I C -0.676 175.358 176.117 -0.139 0.000 0.988 5 I CA -0.807 60.484 61.300 -0.014 0.000 1.260 5 I CB 0.879 38.856 38.000 -0.038 0.000 1.410 5 I HN 0.549 nan 8.210 nan 0.000 0.523 6 Y N 1.825 122.108 120.300 -0.028 0.000 2.457 6 Y HA 0.233 4.783 4.550 -0.000 0.000 0.343 6 Y C -0.289 175.616 175.900 0.009 0.000 0.994 6 Y CA -1.327 56.764 58.100 -0.015 0.000 1.031 6 Y CB 1.360 39.805 38.460 -0.026 0.000 1.246 6 Y HN 0.516 nan 8.280 nan 0.000 0.449 7 D N 2.187 122.666 120.400 0.133 0.000 2.312 7 D HA 0.107 4.747 4.640 -0.000 0.000 0.248 7 D C 0.832 177.214 176.300 0.137 0.000 1.086 7 D CA -0.423 53.640 54.000 0.106 0.000 0.948 7 D CB 1.358 42.192 40.800 0.057 0.000 1.162 7 D HN 0.652 nan 8.370 nan 0.000 0.446 8 L N 0.140 121.440 121.223 0.130 0.000 2.563 8 L HA -0.172 4.168 4.340 -0.000 0.000 0.230 8 L C 1.124 178.061 176.870 0.112 0.000 1.162 8 L CA 0.993 55.918 54.840 0.141 0.000 0.812 8 L CB -0.484 41.648 42.059 0.122 0.000 0.935 8 L HN 0.388 nan 8.230 nan 0.000 0.451 9 D N 0.052 120.510 120.400 0.098 0.000 2.346 9 D HA 0.051 4.691 4.640 -0.000 0.000 0.206 9 D C 1.575 177.934 176.300 0.099 0.000 1.001 9 D CA 1.062 55.110 54.000 0.081 0.000 0.871 9 D CB 0.612 41.448 40.800 0.061 0.000 0.943 9 D HN 0.383 nan 8.370 nan 0.000 0.518 10 G N 1.494 110.381 108.800 0.144 0.000 2.142 10 G HA2 -0.206 3.754 3.960 -0.000 0.000 0.225 10 G HA3 -0.206 3.754 3.960 -0.000 0.000 0.225 10 G C 0.022 175.086 174.900 0.273 0.000 1.015 10 G CA -0.376 44.839 45.100 0.193 0.000 0.716 10 G HN 0.167 nan 8.290 nan 0.000 0.508 11 N N 0.190 119.009 118.700 0.199 0.000 2.402 11 N HA 0.624 5.364 4.740 -0.000 0.000 0.294 11 N C 0.476 175.914 175.510 -0.120 0.000 1.203 11 N CA 0.194 53.290 53.050 0.078 0.000 0.838 11 N CB 1.218 39.721 38.487 0.027 0.000 1.306 11 N HN 0.382 nan 8.380 nan 0.000 0.510 12 T N -1.850 112.549 114.554 -0.257 0.000 2.930 12 T HA 0.142 4.492 4.350 -0.000 0.000 0.306 12 T C -0.047 174.503 174.700 -0.250 0.000 1.045 12 T CA -0.242 61.594 62.100 -0.440 0.000 1.134 12 T CB 0.829 69.508 68.868 -0.314 0.000 0.961 12 T HN 0.391 nan 8.240 nan 0.000 0.545 13 D N 1.345 121.592 120.400 -0.256 0.000 2.968 13 D HA 0.358 4.998 4.640 -0.000 0.000 0.301 13 D C 0.802 177.033 176.300 -0.115 0.000 1.226 13 D CA 0.512 54.432 54.000 -0.134 0.000 0.746 13 D CB 0.021 40.772 40.800 -0.082 0.000 1.278 13 D HN 1.155 nan 8.370 nan 0.000 0.544 14 G N 1.870 110.599 108.800 -0.119 0.000 2.584 14 G HA2 -0.145 3.815 3.960 -0.000 0.000 0.229 14 G HA3 -0.145 3.815 3.960 -0.000 0.000 0.229 14 G C -0.512 174.325 174.900 -0.105 0.000 1.320 14 G CA 0.183 45.228 45.100 -0.091 0.000 0.891 14 G HN 0.589 nan 8.290 nan 0.000 0.573 15 E N -2.877 117.276 120.200 -0.078 0.000 2.417 15 E HA 0.602 4.952 4.350 -0.000 0.000 0.280 15 E C -0.964 175.598 176.600 -0.062 0.000 1.112 15 E CA -0.854 55.500 56.400 -0.077 0.000 0.863 15 E CB 1.454 31.105 29.700 -0.082 0.000 1.346 15 E HN 1.509 nan 8.360 nan 0.000 0.443 16 V N -0.802 119.071 119.914 -0.069 0.000 3.130 16 V HA 0.412 4.532 4.120 -0.000 0.000 0.310 16 V C -0.815 175.229 176.094 -0.083 0.000 1.158 16 V CA -1.272 60.988 62.300 -0.066 0.000 1.029 16 V CB 1.815 33.602 31.823 -0.061 0.000 1.057 16 V HN 0.720 nan 8.190 nan 0.000 0.436 17 D N 2.310 122.669 120.400 -0.068 0.000 2.401 17 D HA 0.220 4.860 4.640 -0.000 0.000 0.254 17 D C -0.284 175.955 176.300 -0.101 0.000 1.192 17 D CA -0.041 53.917 54.000 -0.070 0.000 0.885 17 D CB 1.698 42.472 40.800 -0.042 0.000 1.147 17 D HN 0.385 nan 8.370 nan 0.000 0.478 18 L N 6.039 127.179 121.223 -0.138 0.000 2.369 18 L HA 0.200 4.540 4.340 -0.000 0.000 0.279 18 L C -2.082 174.736 176.870 -0.086 0.000 1.108 18 L CA -1.496 53.208 54.840 -0.227 0.000 0.852 18 L CB 0.215 42.091 42.059 -0.305 0.000 1.169 18 L HN 0.150 nan 8.230 nan 0.000 0.452 19 P HA -0.032 nan 4.420 nan 0.000 0.265 19 P C -0.082 177.325 177.300 0.178 0.000 1.187 19 P CA -0.017 63.150 63.100 0.113 0.000 0.766 19 P CB 0.634 32.429 31.700 0.159 0.000 0.820 20 D N 1.648 122.102 120.400 0.090 0.000 2.203 20 D HA -0.152 4.488 4.640 -0.000 0.000 0.199 20 D C 1.799 178.132 176.300 0.054 0.000 0.997 20 D CA 1.553 55.591 54.000 0.064 0.000 0.863 20 D CB -0.584 40.234 40.800 0.030 0.000 0.928 20 D HN 0.316 nan 8.370 nan 0.000 0.458 21 V N -1.262 118.666 119.914 0.023 0.000 2.469 21 V HA -0.234 3.886 4.120 -0.000 0.000 0.251 21 V C 2.059 178.057 176.094 -0.159 0.000 1.064 21 V CA 1.309 63.551 62.300 -0.097 0.000 1.066 21 V CB -1.306 30.401 31.823 -0.194 0.000 0.667 21 V HN -0.038 nan 8.190 nan 0.000 0.461 22 F N 0.984 120.902 119.950 -0.052 0.000 2.771 22 F HA 0.132 4.659 4.527 -0.000 0.000 0.299 22 F C 2.316 178.093 175.800 -0.039 0.000 1.177 22 F CA 1.183 59.149 58.000 -0.057 0.000 1.450 22 F CB -0.397 38.542 39.000 -0.101 0.000 1.114 22 F HN 0.252 nan 8.300 nan 0.000 0.587 23 E N -0.872 119.386 120.200 0.096 0.000 2.472 23 E HA 0.028 4.378 4.350 -0.000 0.000 0.196 23 E C 0.468 177.080 176.600 0.020 0.000 1.033 23 E CA 0.021 56.453 56.400 0.055 0.000 0.886 23 E CB 0.169 29.894 29.700 0.041 0.000 0.944 23 E HN 0.095 nan 8.360 nan 0.000 0.492 24 T N 4.451 119.001 114.554 -0.008 0.000 2.908 24 T HA 0.024 4.374 4.350 -0.000 0.000 0.301 24 T C -2.228 172.466 174.700 -0.011 0.000 1.019 24 T CA -0.804 61.283 62.100 -0.023 0.000 1.152 24 T CB 0.498 69.333 68.868 -0.055 0.000 0.966 24 T HN 0.060 nan 8.240 nan 0.000 0.540 25 P HA 0.104 nan 4.420 nan 0.000 0.266 25 P C -0.187 177.112 177.300 -0.001 0.000 1.215 25 P CA -0.308 62.793 63.100 0.002 0.000 0.763 25 P CB 0.386 32.087 31.700 0.002 0.000 0.806 26 V N 5.996 125.913 119.914 0.005 0.000 2.509 26 V HA -0.045 4.075 4.120 -0.000 0.000 0.297 26 V C 1.368 177.465 176.094 0.005 0.000 1.014 26 V CA 0.790 63.094 62.300 0.006 0.000 1.127 26 V CB -0.748 31.085 31.823 0.017 0.000 0.925 26 V HN 0.521 nan 8.190 nan 0.000 0.480 27 R N 3.176 123.677 120.500 0.001 0.000 2.494 27 R HA 0.218 4.558 4.340 -0.000 0.000 0.284 27 R C 1.519 177.821 176.300 0.004 0.000 1.525 27 R CA 0.294 56.395 56.100 0.002 0.000 1.460 27 R CB 0.851 31.151 30.300 -0.002 0.000 1.134 27 R HN 0.958 nan 8.270 nan 0.000 0.592 28 S N 1.186 116.891 115.700 0.008 0.000 2.380 28 S HA -0.294 4.176 4.470 -0.000 0.000 0.229 28 S C 1.579 176.183 174.600 0.007 0.000 1.043 28 S CA 1.814 60.020 58.200 0.010 0.000 1.038 28 S CB -0.213 62.995 63.200 0.013 0.000 0.872 28 S HN 0.702 nan 8.310 nan 0.000 0.456 29 D N 2.655 123.058 120.400 0.006 0.000 2.103 29 D HA -0.208 4.432 4.640 -0.000 0.000 0.190 29 D C 2.151 178.453 176.300 0.003 0.000 0.997 29 D CA 1.527 55.529 54.000 0.004 0.000 0.833 29 D CB -0.899 39.903 40.800 0.003 0.000 0.961 29 D HN 0.490 nan 8.370 nan 0.000 0.447 30 L N 0.340 121.564 121.223 0.002 0.000 2.012 30 L HA -0.170 4.170 4.340 -0.000 0.000 0.210 30 L C 3.005 179.875 176.870 0.000 0.000 1.073 30 L CA 1.028 55.868 54.840 -0.000 0.000 0.748 30 L CB -0.433 41.624 42.059 -0.003 0.000 0.891 30 L HN 0.046 nan 8.230 nan 0.000 0.431 31 I N -0.192 120.379 120.570 0.001 0.000 2.151 31 I HA -0.273 3.897 4.170 -0.000 0.000 0.243 31 I C 2.630 178.750 176.117 0.005 0.000 1.080 31 I CA 1.620 62.921 61.300 0.003 0.000 1.339 31 I CB -1.029 36.974 38.000 0.006 0.000 1.039 31 I HN 0.322 nan 8.210 nan 0.000 0.409 32 G N 0.688 109.492 108.800 0.007 0.000 2.418 32 G HA2 -0.289 3.671 3.960 -0.000 0.000 0.217 32 G HA3 -0.289 3.671 3.960 -0.000 0.000 0.217 32 G C 1.719 176.623 174.900 0.006 0.000 1.158 32 G CA 0.843 45.948 45.100 0.007 0.000 0.771 32 G HN 0.328 nan 8.290 nan 0.000 0.545 33 K N 0.486 120.889 120.400 0.004 0.000 2.057 33 K HA 0.019 4.339 4.320 -0.000 0.000 0.207 33 K C 2.826 179.428 176.600 0.004 0.000 1.049 33 K CA 1.223 57.512 56.287 0.004 0.000 0.931 33 K CB -0.305 32.196 32.500 0.002 0.000 0.714 33 K HN 0.213 nan 8.250 nan 0.000 0.440 34 A N 0.568 123.390 122.820 0.003 0.000 1.865 34 A HA -0.151 4.169 4.320 -0.000 0.000 0.217 34 A C 2.256 179.843 177.584 0.005 0.000 1.191 34 A CA 1.911 53.949 52.037 0.003 0.000 0.623 34 A CB -0.817 18.184 19.000 0.001 0.000 0.826 34 A HN 0.174 nan 8.150 nan 0.000 0.444 35 V N -0.317 119.601 119.914 0.006 0.000 2.295 35 V HA -0.252 3.868 4.120 -0.000 0.000 0.246 35 V C 2.618 178.717 176.094 0.008 0.000 1.049 35 V CA 2.243 64.547 62.300 0.008 0.000 1.024 35 V CB -0.812 31.017 31.823 0.010 0.000 0.648 35 V HN 0.555 nan 8.190 nan 0.000 0.447 36 R N -0.337 120.167 120.500 0.008 0.000 2.103 36 R HA -0.235 4.105 4.340 -0.000 0.000 0.242 36 R C 2.326 178.631 176.300 0.009 0.000 1.142 36 R CA 1.769 57.874 56.100 0.008 0.000 0.960 36 R CB -0.504 29.800 30.300 0.007 0.000 0.858 36 R HN 0.568 nan 8.270 nan 0.000 0.439 37 A N 0.616 123.441 122.820 0.008 0.000 1.828 37 A HA -0.138 4.182 4.320 -0.000 0.000 0.215 37 A C 2.334 179.924 177.584 0.009 0.000 1.203 37 A CA 1.748 53.790 52.037 0.008 0.000 0.614 37 A CB -1.185 17.819 19.000 0.007 0.000 0.844 37 A HN 0.460 nan 8.150 nan 0.000 0.445 38 A N -0.873 121.952 122.820 0.008 0.000 1.909 38 A HA -0.379 3.941 4.320 -0.000 0.000 0.221 38 A C 2.144 179.734 177.584 0.010 0.000 1.223 38 A CA 2.409 54.451 52.037 0.009 0.000 0.658 38 A CB -0.997 18.008 19.000 0.008 0.000 0.831 38 A HN 0.693 nan 8.150 nan 0.000 0.462 39 Q N -1.277 118.529 119.800 0.010 0.000 2.096 39 Q HA -0.139 4.201 4.340 -0.000 0.000 0.204 39 Q C 2.480 178.487 176.000 0.012 0.000 0.982 39 Q CA 1.569 57.378 55.803 0.010 0.000 0.850 39 Q CB -0.372 28.372 28.738 0.009 0.000 0.901 39 Q HN 0.749 nan 8.270 nan 0.000 0.422 40 A N 1.375 124.203 122.820 0.014 0.000 1.855 40 A HA -0.178 4.142 4.320 -0.000 0.000 0.215 40 A C 1.695 179.291 177.584 0.020 0.000 1.191 40 A CA 1.325 53.373 52.037 0.018 0.000 0.613 40 A CB -0.604 18.407 19.000 0.018 0.000 0.829 40 A HN 0.334 nan 8.150 nan 0.000 0.442 41 N N 0.320 119.030 118.700 0.016 0.000 2.405 41 N HA -0.197 4.543 4.740 -0.000 0.000 0.189 41 N C 1.366 176.887 175.510 0.017 0.000 1.021 41 N CA 1.619 54.678 53.050 0.016 0.000 0.891 41 N CB -0.333 38.162 38.487 0.013 0.000 0.955 41 N HN 0.793 nan 8.380 nan 0.000 0.443 42 R N -0.271 120.238 120.500 0.016 0.000 2.466 42 R HA 0.285 4.625 4.340 -0.000 0.000 0.279 42 R C -0.127 176.183 176.300 0.016 0.000 0.976 42 R CA -0.347 55.762 56.100 0.015 0.000 1.081 42 R CB 0.255 30.562 30.300 0.011 0.000 1.215 42 R HN -0.244 nan 8.270 nan 0.000 0.546 43 K N 1.657 122.070 120.400 0.022 0.000 2.174 43 K HA 0.196 4.516 4.320 -0.000 0.000 0.275 43 K C -0.510 176.115 176.600 0.042 0.000 1.015 43 K CA -0.300 56.003 56.287 0.026 0.000 0.933 43 K CB 1.341 33.862 32.500 0.036 0.000 1.025 43 K HN 0.178 nan 8.250 nan 0.000 0.463 44 Q N 1.141 120.968 119.800 0.044 0.000 2.230 44 Q HA 0.213 4.553 4.340 -0.000 0.000 0.248 44 Q C -0.678 175.402 176.000 0.133 0.000 0.915 44 Q CA -0.854 54.988 55.803 0.065 0.000 0.900 44 Q CB 1.124 29.890 28.738 0.046 0.000 1.229 44 Q HN 0.474 nan 8.270 nan 0.000 0.439 45 D N 0.914 121.389 120.400 0.124 0.000 2.382 45 D HA 0.196 4.836 4.640 -0.000 0.000 0.240 45 D C -0.746 175.698 176.300 0.241 0.000 1.146 45 D CA 0.603 54.693 54.000 0.150 0.000 0.897 45 D CB 0.458 41.296 40.800 0.062 0.000 1.197 45 D HN 0.408 nan 8.370 nan 0.000 0.432 46 Y N -1.876 118.426 120.300 0.004 0.000 2.853 46 Y HA 0.685 5.235 4.550 -0.000 0.000 0.326 46 Y C -0.421 175.481 175.900 0.004 0.000 1.384 46 Y CA -1.097 57.006 58.100 0.005 0.000 1.077 46 Y CB 1.201 39.665 38.460 0.006 0.000 1.395 46 Y HN 0.570 nan 8.280 nan 0.000 0.451 47 G N 0.607 109.392 108.800 -0.024 0.000 2.301 47 G HA2 0.431 4.391 3.960 -0.000 0.000 0.290 47 G HA3 0.431 4.391 3.960 -0.000 0.000 0.290 47 G C -1.196 173.704 174.900 0.001 0.000 1.669 47 G CA -0.605 44.412 45.100 -0.137 0.000 0.945 47 G HN 1.243 nan 8.290 nan 0.000 0.710 48 S N 0.815 116.515 115.700 0.001 0.000 2.572 48 S HA 0.359 4.829 4.470 -0.000 0.000 0.267 48 S C 0.312 174.915 174.600 0.005 0.000 1.361 48 S CA -0.098 58.114 58.200 0.020 0.000 1.009 48 S CB 1.227 64.436 63.200 0.015 0.000 0.888 48 S HN 0.835 nan 8.310 nan 0.000 0.553 49 D N 0.821 121.234 120.400 0.021 0.000 2.401 49 D HA 0.009 4.649 4.640 -0.000 0.000 0.254 49 D C 1.171 177.474 176.300 0.005 0.000 1.192 49 D CA 0.072 54.090 54.000 0.029 0.000 0.885 49 D CB 0.392 41.225 40.800 0.056 0.000 1.147 49 D HN 0.620 nan 8.370 nan 0.000 0.478 50 E N 2.957 123.134 120.200 -0.038 0.000 2.208 50 E HA -0.260 4.090 4.350 -0.000 0.000 0.202 50 E C 0.674 177.137 176.600 -0.229 0.000 1.014 50 E CA 1.244 57.548 56.400 -0.161 0.000 0.819 50 E CB -0.071 29.479 29.700 -0.251 0.000 0.735 50 E HN 0.696 nan 8.360 nan 0.000 0.469 51 Y N -0.291 120.005 120.300 -0.007 0.000 2.507 51 Y HA 0.312 4.862 4.550 -0.000 0.000 0.254 51 Y C 0.738 176.635 175.900 -0.006 0.000 1.171 51 Y CA -0.545 57.551 58.100 -0.007 0.000 1.238 51 Y CB 0.699 39.155 38.460 -0.006 0.000 1.148 51 Y HN -0.117 nan 8.280 nan 0.000 0.525 52 A N 0.466 123.356 122.820 0.116 0.000 2.548 52 A HA 0.364 4.684 4.320 -0.000 0.000 0.247 52 A C 1.621 179.240 177.584 0.058 0.000 1.067 52 A CA 1.007 53.089 52.037 0.074 0.000 0.757 52 A CB -0.761 18.265 19.000 0.045 0.000 0.996 52 A HN 0.921 nan 8.150 nan 0.000 0.504 53 G N 1.231 110.063 108.800 0.052 0.000 2.184 53 G HA2 -0.252 3.708 3.960 -0.000 0.000 0.264 53 G HA3 -0.252 3.708 3.960 -0.000 0.000 0.264 53 G C 0.544 175.472 174.900 0.047 0.000 0.975 53 G CA 0.644 45.767 45.100 0.038 0.000 0.642 53 G HN 0.871 nan 8.290 nan 0.000 0.536 54 L N -0.229 121.043 121.223 0.082 0.000 2.640 54 L HA 0.288 4.628 4.340 -0.000 0.000 0.230 54 L C 1.622 178.541 176.870 0.081 0.000 1.123 54 L CA -0.210 54.693 54.840 0.104 0.000 0.900 54 L CB 0.230 42.412 42.059 0.205 0.000 1.146 54 L HN 0.118 nan 8.230 nan 0.000 0.484 55 R N 0.431 120.961 120.500 0.050 0.000 4.138 55 R HA 0.227 4.567 4.340 -0.000 0.000 0.206 55 R C -0.251 176.048 176.300 -0.001 0.000 1.667 55 R CA 0.050 56.153 56.100 0.004 0.000 1.481 55 R CB 0.141 30.438 30.300 -0.006 0.000 1.388 55 R HN -0.077 nan 8.270 nan 0.000 0.776 56 T N 0.339 114.893 114.554 -0.000 0.000 2.886 56 T HA 0.290 4.640 4.350 -0.000 0.000 0.330 56 T C -2.550 172.144 174.700 -0.010 0.000 1.488 56 T CA -1.037 61.060 62.100 -0.004 0.000 1.054 56 T CB 1.848 70.718 68.868 0.004 0.000 1.348 56 T HN 0.188 nan 8.240 nan 0.000 0.489 57 P HA 0.445 nan 4.420 nan 0.000 0.274 57 P C 0.014 177.293 177.300 -0.035 0.000 1.673 57 P CA -0.215 62.870 63.100 -0.026 0.000 1.193 57 P CB -0.183 31.499 31.700 -0.031 0.000 1.571 58 A N 0.507 123.312 122.820 -0.025 0.000 2.565 58 A HA 0.075 4.395 4.320 -0.000 0.000 0.237 58 A C 0.282 177.835 177.584 -0.052 0.000 1.053 58 A CA 0.654 52.672 52.037 -0.030 0.000 0.755 58 A CB -0.008 18.990 19.000 -0.005 0.000 0.980 58 A HN 0.335 nan 8.150 nan 0.000 0.506 59 E N 0.972 121.114 120.200 -0.097 0.000 2.367 59 E HA 0.477 4.827 4.350 -0.000 0.000 0.273 59 E C -0.861 175.641 176.600 -0.164 0.000 0.903 59 E CA -0.541 55.782 56.400 -0.128 0.000 0.764 59 E CB 1.974 31.570 29.700 -0.174 0.000 1.252 59 E HN 0.654 nan 8.360 nan 0.000 0.446 60 S N 1.781 117.411 115.700 -0.116 0.000 2.562 60 S HA 0.227 4.697 4.470 -0.000 0.000 0.275 60 S C 0.416 174.933 174.600 -0.138 0.000 1.281 60 S CA -0.355 57.810 58.200 -0.059 0.000 1.045 60 S CB 0.291 63.498 63.200 0.012 0.000 0.962 60 S HN 0.493 nan 8.310 nan 0.000 0.503 61 F N 3.690 123.606 119.950 -0.056 0.000 2.502 61 F HA 0.219 4.746 4.527 -0.000 0.000 0.298 61 F C 1.927 177.636 175.800 -0.152 0.000 1.111 61 F CA 0.990 58.945 58.000 -0.075 0.000 1.445 61 F CB -0.578 38.396 39.000 -0.044 0.000 1.081 61 F HN 0.985 nan 8.300 nan 0.000 0.558 62 G N -0.203 108.513 108.800 -0.139 0.000 2.553 62 G HA2 -0.239 3.721 3.960 -0.000 0.000 0.242 62 G HA3 -0.239 3.721 3.960 -0.000 0.000 0.242 62 G C -0.151 174.445 174.900 -0.507 0.000 1.277 62 G CA -0.428 44.359 45.100 -0.522 0.000 0.910 62 G HN 0.199 nan 8.290 nan 0.000 0.576 63 S N 0.259 115.763 115.700 -0.327 0.000 2.601 63 S HA 0.638 5.108 4.470 -0.000 0.000 0.271 63 S C 1.270 175.884 174.600 0.024 0.000 1.305 63 S CA 1.212 59.426 58.200 0.023 0.000 1.022 63 S CB 1.224 64.493 63.200 0.116 0.000 0.940 63 S HN 2.481 nan 8.310 nan 0.000 0.525 64 G N 1.707 110.537 108.800 0.050 0.000 3.033 64 G HA2 -0.156 3.804 3.960 -0.000 0.000 0.196 64 G HA3 -0.156 3.804 3.960 -0.000 0.000 0.196 64 G C 0.324 175.230 174.900 0.009 0.000 1.078 64 G CA -0.219 44.898 45.100 0.028 0.000 0.805 64 G HN 0.686 nan 8.290 nan 0.000 0.472 65 R N 1.001 121.499 120.500 -0.004 0.000 2.696 65 R HA 0.530 4.870 4.340 -0.000 0.000 0.355 65 R C 1.250 177.530 176.300 -0.033 0.000 1.138 65 R CA 0.423 56.496 56.100 -0.046 0.000 1.059 65 R CB 0.232 30.454 30.300 -0.130 0.000 1.380 65 R HN 1.449 nan 8.270 nan 0.000 0.578 66 G N 1.161 109.963 108.800 0.003 0.000 2.305 66 G HA2 -0.348 3.612 3.960 -0.000 0.000 0.287 66 G HA3 -0.348 3.612 3.960 -0.000 0.000 0.287 66 G C -0.313 174.594 174.900 0.012 0.000 1.036 66 G CA 0.633 45.738 45.100 0.009 0.000 0.887 66 G HN 0.515 nan 8.290 nan 0.000 0.505 67 Q N -0.818 119.004 119.800 0.038 0.000 2.348 67 Q HA 0.779 5.119 4.340 -0.000 0.000 0.271 67 Q C 0.212 176.286 176.000 0.124 0.000 1.067 67 Q CA 0.125 55.959 55.803 0.051 0.000 0.839 67 Q CB 1.700 30.452 28.738 0.024 0.000 1.354 67 Q HN 0.931 nan 8.270 nan 0.000 0.447 68 A N 1.877 124.756 122.820 0.098 0.000 2.363 68 A HA 0.230 4.550 4.320 -0.000 0.000 0.270 68 A C -0.853 176.857 177.584 0.210 0.000 1.121 68 A CA -0.172 51.922 52.037 0.095 0.000 0.800 68 A CB -0.082 18.939 19.000 0.035 0.000 1.052 68 A HN 0.916 nan 8.150 nan 0.000 0.493 69 H N 1.623 120.720 119.070 0.045 0.000 4.163 69 H HA 0.214 4.770 4.556 -0.000 0.000 0.214 69 H C -0.572 174.786 175.328 0.051 0.000 1.465 69 H CA -0.370 55.712 56.048 0.057 0.000 1.517 69 H CB -0.548 29.239 29.762 0.041 0.000 1.790 69 H HN 0.275 nan 8.280 nan 0.000 0.743 70 V N 3.708 123.727 119.914 0.175 0.000 2.555 70 V HA 0.190 4.310 4.120 -0.000 0.000 0.302 70 V C -2.037 174.121 176.094 0.108 0.000 1.038 70 V CA -2.389 59.979 62.300 0.113 0.000 0.887 70 V CB 2.006 33.880 31.823 0.086 0.000 0.991 70 V HN 0.411 nan 8.190 nan 0.000 0.434 71 P HA 0.204 nan 4.420 nan 0.000 0.262 71 P C -0.747 176.588 177.300 0.058 0.000 1.199 71 P CA 0.244 63.368 63.100 0.039 0.000 0.763 71 P CB 0.298 32.008 31.700 0.017 0.000 0.790 72 K N 2.664 123.106 120.400 0.070 0.000 2.385 72 K HA 0.588 4.908 4.320 -0.000 0.000 0.248 72 K C -0.732 175.908 176.600 0.067 0.000 0.955 72 K CA -0.877 55.477 56.287 0.111 0.000 0.816 72 K CB 1.971 34.619 32.500 0.248 0.000 1.250 72 K HN 0.185 nan 8.250 nan 0.000 0.434 73 Q N 1.697 121.539 119.800 0.070 0.000 2.275 73 Q HA 0.179 4.519 4.340 -0.000 0.000 0.266 73 Q C -1.596 174.441 176.000 0.062 0.000 1.002 73 Q CA -0.079 55.751 55.803 0.044 0.000 0.761 73 Q CB 0.963 29.712 28.738 0.018 0.000 1.255 73 Q HN 0.578 nan 8.270 nan 0.000 0.446 74 D N 3.722 124.167 120.400 0.075 0.000 2.772 74 D HA -0.221 4.419 4.640 -0.000 0.000 0.233 74 D C 0.763 177.108 176.300 0.074 0.000 1.143 74 D CA 1.870 55.911 54.000 0.069 0.000 0.700 74 D CB -1.190 39.635 40.800 0.041 0.000 1.076 74 D HN 1.049 nan 8.370 nan 0.000 0.430 75 G N -0.809 108.060 108.800 0.114 0.000 2.347 75 G HA2 -0.434 3.526 3.960 -0.000 0.000 0.247 75 G HA3 -0.434 3.526 3.960 -0.000 0.000 0.247 75 G C 0.587 175.528 174.900 0.069 0.000 1.037 75 G CA 0.618 45.769 45.100 0.084 0.000 0.622 75 G HN 0.503 nan 8.290 nan 0.000 0.521 76 R N 1.759 122.295 120.500 0.060 0.000 2.590 76 R HA 0.624 4.964 4.340 -0.000 0.000 0.274 76 R C 1.056 177.391 176.300 0.059 0.000 1.061 76 R CA 0.927 57.055 56.100 0.046 0.000 1.081 76 R CB 0.516 30.837 30.300 0.036 0.000 0.984 76 R HN 0.774 nan 8.270 nan 0.000 0.448 77 A N 3.252 126.102 122.820 0.050 0.000 0.000 77 A HA 0.840 5.160 4.320 -0.000 0.000 0.000 77 A C 0.151 177.762 177.584 0.044 0.000 0.000 77 A CA 0.813 52.884 52.037 0.056 0.000 0.000 77 A CB 0.240 19.268 19.000 0.047 0.000 0.000 77 A HN 0.977 nan 8.150 nan 0.000 0.000 78 R N -1.794 nan 120.500 nan 0.000 0.000 78 R HA 0.548 4.888 4.340 -0.000 0.000 0.000 78 R C 0.596 176.908 176.300 0.020 0.000 0.000 78 R CA 0.247 56.362 56.100 0.026 0.000 0.000 78 R CB 0.072 30.386 30.300 0.024 0.000 0.000 78 R HN 1.025 nan 8.270 nan 0.000 0.000 79 R N -0.796 119.714 120.500 0.017 0.000 1.200 79 R HA -0.207 4.133 4.340 -0.000 0.000 0.019 79 R C 0.260 176.564 176.300 0.007 0.000 0.961 79 R CA 2.510 58.618 56.100 0.014 0.000 1.980 79 R CB -2.415 27.893 30.300 0.014 0.000 0.141 79 R HN 1.033 nan 8.270 nan 0.000 0.730 80 V N 0.053 119.971 119.914 0.007 0.000 2.790 80 V HA -0.007 4.113 4.120 -0.000 0.000 0.304 80 V C -1.395 174.696 176.094 -0.005 0.000 1.142 80 V CA 0.117 62.417 62.300 0.000 0.000 1.282 80 V CB 0.338 32.166 31.823 0.009 0.000 0.877 80 V HN 0.387 nan 8.190 nan 0.000 0.504 81 P HA -0.228 nan 4.420 nan 0.000 0.216 81 P C 1.720 179.014 177.300 -0.010 0.000 1.154 81 P CA 1.922 65.007 63.100 -0.024 0.000 0.865 81 P CB -0.091 31.581 31.700 -0.048 0.000 0.789 82 Q N -0.350 119.447 119.800 -0.004 0.000 2.515 82 Q HA 0.015 4.355 4.340 -0.000 0.000 0.212 82 Q C 0.300 176.305 176.000 0.008 0.000 0.970 82 Q CA 0.669 56.473 55.803 0.003 0.000 0.941 82 Q CB -0.483 28.258 28.738 0.005 0.000 0.998 82 Q HN 0.082 nan 8.270 nan 0.000 0.518 83 A N 0.980 123.805 122.820 0.009 0.000 2.305 83 A HA 0.526 4.846 4.320 -0.000 0.000 0.322 83 A C -0.213 177.379 177.584 0.012 0.000 1.187 83 A CA -0.672 51.374 52.037 0.014 0.000 0.825 83 A CB 1.370 20.382 19.000 0.019 0.000 1.164 83 A HN 0.115 nan 8.150 nan 0.000 0.498 84 V N 3.771 123.693 119.914 0.014 0.000 2.788 84 V HA 0.060 4.180 4.120 -0.000 0.000 0.307 84 V C 0.675 176.777 176.094 0.014 0.000 1.069 84 V CA 0.581 62.889 62.300 0.013 0.000 1.173 84 V CB 0.335 32.166 31.823 0.013 0.000 0.925 84 V HN 1.035 nan 8.190 nan 0.000 0.492 85 K N 0.925 121.333 120.400 0.014 0.000 3.407 85 K HA -0.157 4.163 4.320 -0.000 0.000 0.312 85 K C 0.467 177.076 176.600 0.015 0.000 1.302 85 K CA 1.100 57.396 56.287 0.015 0.000 0.931 85 K CB -1.956 30.553 32.500 0.016 0.000 1.257 85 K HN 1.039 nan 8.250 nan 0.000 0.454 86 G N 0.857 109.664 108.800 0.012 0.000 2.535 86 G HA2 0.481 4.441 3.960 -0.000 0.000 0.303 86 G HA3 0.481 4.441 3.960 -0.000 0.000 0.303 86 G C 0.201 175.104 174.900 0.006 0.000 1.237 86 G CA -0.393 44.712 45.100 0.009 0.000 0.986 86 G HN 0.313 nan 8.290 nan 0.000 0.494 87 R N -1.331 119.168 120.500 -0.001 0.000 2.637 87 R HA 0.500 4.840 4.340 -0.000 0.000 0.269 87 R C -0.056 176.230 176.300 -0.023 0.000 1.089 87 R CA -0.345 55.749 56.100 -0.010 0.000 1.177 87 R CB 0.545 30.834 30.300 -0.019 0.000 1.091 87 R HN 0.296 nan 8.270 nan 0.000 0.540 88 S N -0.260 115.424 115.700 -0.027 0.000 2.537 88 S HA 0.348 4.818 4.470 -0.000 0.000 0.275 88 S C 0.918 175.471 174.600 -0.080 0.000 1.272 88 S CA -0.048 58.132 58.200 -0.033 0.000 1.050 88 S CB 1.281 64.473 63.200 -0.015 0.000 0.961 88 S HN 0.697 nan 8.310 nan 0.000 0.496 89 A N 4.287 127.041 122.820 -0.111 0.000 1.832 89 A HA 0.059 4.379 4.320 -0.000 0.000 0.214 89 A C 0.698 178.042 177.584 -0.400 0.000 1.204 89 A CA 0.984 52.858 52.037 -0.273 0.000 0.606 89 A CB -0.372 18.463 19.000 -0.275 0.000 0.849 89 A HN 0.892 nan 8.150 nan 0.000 0.445 90 H N 0.028 119.089 119.070 -0.015 0.000 2.348 90 H HA 0.326 4.882 4.556 -0.000 0.000 0.232 90 H C -2.434 172.879 175.328 -0.025 0.000 1.419 90 H CA -1.674 54.360 56.048 -0.023 0.000 1.416 90 H CB -0.035 29.716 29.762 -0.018 0.000 1.510 90 H HN 0.487 nan 8.280 nan 0.000 0.507 91 P HA 0.271 nan 4.420 nan 0.000 0.277 91 P C -2.709 174.570 177.300 -0.034 0.000 1.271 91 P CA -1.578 61.529 63.100 0.011 0.000 0.795 91 P CB 0.544 32.237 31.700 -0.012 0.000 1.101 92 P HA 0.255 nan 4.420 nan 0.000 0.271 92 P C -0.627 176.504 177.300 -0.282 0.000 1.218 92 P CA 0.225 63.162 63.100 -0.272 0.000 0.780 92 P CB 0.361 31.782 31.700 -0.464 0.000 0.901 93 K N 1.189 121.409 120.400 -0.300 0.000 2.397 93 K HA 0.301 4.621 4.320 -0.000 0.000 0.253 93 K C 0.867 177.344 176.600 -0.206 0.000 0.932 93 K CA -0.558 55.608 56.287 -0.202 0.000 0.795 93 K CB 1.476 33.904 32.500 -0.120 0.000 1.159 93 K HN 0.207 nan 8.250 nan 0.000 0.424 94 T N 1.646 116.113 114.554 -0.145 0.000 2.720 94 T HA -0.131 4.219 4.350 -0.000 0.000 0.268 94 T C 0.826 175.487 174.700 -0.065 0.000 1.037 94 T CA 1.635 63.680 62.100 -0.092 0.000 1.144 94 T CB -0.071 68.768 68.868 -0.049 0.000 0.864 94 T HN 0.568 nan 8.240 nan 0.000 0.444 95 E N 1.140 121.304 120.200 -0.060 0.000 2.501 95 E HA 0.001 4.351 4.350 -0.000 0.000 0.203 95 E C 0.698 177.273 176.600 -0.042 0.000 1.072 95 E CA 0.453 56.828 56.400 -0.043 0.000 0.885 95 E CB -0.139 29.536 29.700 -0.041 0.000 0.813 95 E HN 0.390 nan 8.360 nan 0.000 0.556 96 K N 1.724 122.090 120.400 -0.056 0.000 2.234 96 K HA 0.022 4.342 4.320 -0.000 0.000 0.282 96 K C -0.652 175.933 176.600 -0.025 0.000 1.039 96 K CA -0.548 55.711 56.287 -0.047 0.000 0.928 96 K CB 0.709 33.166 32.500 -0.072 0.000 1.039 96 K HN -0.177 nan 8.250 nan 0.000 0.470 97 D N 4.023 124.415 120.400 -0.014 0.000 2.336 97 D HA 0.060 4.700 4.640 -0.000 0.000 0.249 97 D C -0.061 176.243 176.300 0.006 0.000 1.213 97 D CA 0.051 54.050 54.000 -0.002 0.000 0.870 97 D CB 0.641 41.439 40.800 -0.003 0.000 1.076 97 D HN 0.515 nan 8.370 nan 0.000 0.483 98 R N 1.890 122.401 120.500 0.018 0.000 2.466 98 R HA 0.130 4.470 4.340 -0.000 0.000 0.279 98 R C 0.736 177.053 176.300 0.027 0.000 0.976 98 R CA -0.338 55.781 56.100 0.031 0.000 1.081 98 R CB 0.260 30.596 30.300 0.059 0.000 1.215 98 R HN 0.399 nan 8.270 nan 0.000 0.546 99 S N 0.025 115.736 115.700 0.019 0.000 2.693 99 S HA 0.528 4.998 4.470 -0.000 0.000 0.276 99 S C -0.060 174.547 174.600 0.012 0.000 1.192 99 S CA -0.681 57.528 58.200 0.016 0.000 0.994 99 S CB 1.187 64.394 63.200 0.013 0.000 1.012 99 S HN 0.091 nan 8.310 nan 0.000 0.550 100 L N 1.290 122.519 121.223 0.010 0.000 2.410 100 L HA 0.521 4.861 4.340 -0.000 0.000 0.270 100 L C -1.195 175.678 176.870 0.006 0.000 0.983 100 L CA -0.852 53.993 54.840 0.008 0.000 0.822 100 L CB 2.093 44.157 42.059 0.009 0.000 1.285 100 L HN 0.660 nan 8.230 nan 0.000 0.409 101 D N 2.502 122.905 120.400 0.005 0.000 2.340 101 D HA 0.685 5.325 4.640 -0.000 0.000 0.251 101 D C -0.938 175.364 176.300 0.003 0.000 1.080 101 D CA -0.127 53.875 54.000 0.004 0.000 0.971 101 D CB 1.787 42.588 40.800 0.003 0.000 1.137 101 D HN 0.096 nan 8.370 nan 0.000 0.475 102 L N 1.607 122.831 121.223 0.002 0.000 2.753 102 L HA 0.287 4.626 4.340 -0.000 0.000 0.259 102 L C -1.480 175.390 176.870 0.001 0.000 0.958 102 L CA -0.542 54.299 54.840 0.002 0.000 0.955 102 L CB 1.028 43.089 42.059 0.002 0.000 1.317 102 L HN 0.228 nan 8.230 nan 0.000 0.436 103 N N 2.982 121.682 118.700 0.000 0.000 2.225 103 N HA -0.050 4.690 4.740 -0.000 0.000 0.257 103 N C 0.722 176.232 175.510 -0.001 0.000 1.252 103 N CA 0.491 53.541 53.050 -0.000 0.000 0.833 103 N CB 0.547 39.034 38.487 -0.001 0.000 1.068 103 N HN 0.567 nan 8.380 nan 0.000 0.468 104 D N 2.201 122.601 120.400 -0.001 0.000 2.092 104 D HA -0.170 4.470 4.640 -0.000 0.000 0.193 104 D C 1.290 177.589 176.300 -0.003 0.000 0.994 104 D CA 1.430 55.429 54.000 -0.001 0.000 0.828 104 D CB 0.086 40.886 40.800 -0.000 0.000 0.963 104 D HN 0.530 nan 8.370 nan 0.000 0.450 105 K N 0.683 121.081 120.400 -0.003 0.000 2.044 105 K HA -0.187 4.133 4.320 -0.000 0.000 0.210 105 K C 2.164 178.760 176.600 -0.006 0.000 1.049 105 K CA 1.087 57.371 56.287 -0.004 0.000 0.927 105 K CB -0.181 32.317 32.500 -0.004 0.000 0.713 105 K HN 0.166 nan 8.250 nan 0.000 0.443 106 E N 0.676 120.874 120.200 -0.004 0.000 2.118 106 E HA -0.218 4.132 4.350 -0.000 0.000 0.195 106 E C 2.210 178.807 176.600 -0.005 0.000 0.992 106 E CA 1.058 57.455 56.400 -0.004 0.000 0.804 106 E CB 0.119 29.817 29.700 -0.003 0.000 0.741 106 E HN 0.172 nan 8.360 nan 0.000 0.458 107 R N 0.162 120.660 120.500 -0.004 0.000 2.062 107 R HA -0.133 4.207 4.340 -0.000 0.000 0.229 107 R C 2.317 178.612 176.300 -0.009 0.000 1.128 107 R CA 1.574 57.671 56.100 -0.005 0.000 0.960 107 R CB -0.029 30.270 30.300 -0.003 0.000 0.855 107 R HN 0.219 nan 8.270 nan 0.000 0.432 108 Q N 0.513 120.308 119.800 -0.009 0.000 2.096 108 Q HA -0.207 4.133 4.340 -0.000 0.000 0.204 108 Q C 2.148 178.136 176.000 -0.020 0.000 0.982 108 Q CA 1.471 57.266 55.803 -0.013 0.000 0.850 108 Q CB -0.291 28.440 28.738 -0.011 0.000 0.901 108 Q HN 0.232 nan 8.270 nan 0.000 0.422 109 L N 1.033 122.246 121.223 -0.017 0.000 2.043 109 L HA -0.187 4.153 4.340 -0.000 0.000 0.212 109 L C 2.150 179.005 176.870 -0.024 0.000 1.075 109 L CA 2.315 57.143 54.840 -0.020 0.000 0.752 109 L CB -1.041 41.010 42.059 -0.014 0.000 0.891 109 L HN 0.158 nan 8.230 nan 0.000 0.432 110 A N -1.469 121.340 122.820 -0.018 0.000 1.969 110 A HA -0.080 4.240 4.320 -0.000 0.000 0.218 110 A C 2.249 179.818 177.584 -0.024 0.000 1.169 110 A CA 1.628 53.655 52.037 -0.017 0.000 0.635 110 A CB -0.886 18.109 19.000 -0.009 0.000 0.810 110 A HN 0.330 nan 8.150 nan 0.000 0.445 111 V N 0.033 119.931 119.914 -0.026 0.000 2.307 111 V HA -0.275 3.845 4.120 -0.000 0.000 0.245 111 V C 2.603 178.660 176.094 -0.061 0.000 1.045 111 V CA 2.264 64.544 62.300 -0.033 0.000 1.024 111 V CB -0.851 30.956 31.823 -0.027 0.000 0.651 111 V HN 0.539 nan 8.190 nan 0.000 0.449 112 R N 0.038 120.495 120.500 -0.071 0.000 2.083 112 R HA -0.172 4.168 4.340 -0.000 0.000 0.237 112 R C 2.662 178.888 176.300 -0.125 0.000 1.137 112 R CA 1.761 57.792 56.100 -0.114 0.000 0.951 112 R CB -0.679 29.569 30.300 -0.086 0.000 0.851 112 R HN 0.441 nan 8.270 nan 0.000 0.434 113 S N 0.044 115.700 115.700 -0.074 0.000 2.402 113 S HA -0.084 4.386 4.470 -0.000 0.000 0.229 113 S C 1.978 176.548 174.600 -0.050 0.000 1.021 113 S CA 1.030 59.197 58.200 -0.055 0.000 0.974 113 S CB -0.111 63.072 63.200 -0.029 0.000 0.800 113 S HN 0.461 nan 8.310 nan 0.000 0.484 114 A N 1.112 123.904 122.820 -0.046 0.000 1.933 114 A HA 0.028 4.348 4.320 -0.000 0.000 0.218 114 A C 2.043 179.606 177.584 -0.036 0.000 1.175 114 A CA 1.210 53.232 52.037 -0.024 0.000 0.628 114 A CB -0.687 18.303 19.000 -0.015 0.000 0.814 114 A HN 0.501 nan 8.150 nan 0.000 0.444 115 L N -0.262 120.893 121.223 -0.113 0.000 2.027 115 L HA -0.058 4.282 4.340 -0.000 0.000 0.206 115 L C 2.864 179.573 176.870 -0.270 0.000 1.074 115 L CA 2.014 56.716 54.840 -0.231 0.000 0.745 115 L CB -1.186 40.586 42.059 -0.478 0.000 0.898 115 L HN 0.384 nan 8.230 nan 0.000 0.433 116 A N -0.995 121.676 122.820 -0.248 0.000 2.024 116 A HA -0.124 4.196 4.320 -0.000 0.000 0.220 116 A C 2.322 179.946 177.584 0.066 0.000 1.164 116 A CA 1.617 53.611 52.037 -0.072 0.000 0.643 116 A CB -0.806 18.157 19.000 -0.061 0.000 0.806 116 A HN 0.462 nan 8.150 nan 0.000 0.451 117 A N -1.370 121.477 122.820 0.044 0.000 2.119 117 A HA 0.070 4.390 4.320 -0.000 0.000 0.216 117 A C 2.080 179.722 177.584 0.096 0.000 1.152 117 A CA 1.688 53.764 52.037 0.066 0.000 0.708 117 A CB -0.799 18.230 19.000 0.049 0.000 0.805 117 A HN 0.390 nan 8.150 nan 0.000 0.460 118 T N 0.143 114.783 114.554 0.144 0.000 2.915 118 T HA 0.095 4.445 4.350 -0.000 0.000 0.269 118 T C 1.512 176.291 174.700 0.131 0.000 1.071 118 T CA 1.174 63.376 62.100 0.170 0.000 1.132 118 T CB -0.146 68.925 68.868 0.338 0.000 0.878 118 T HN 0.499 nan 8.240 nan 0.000 0.479 119 A N 1.253 124.177 122.820 0.173 0.000 2.640 119 A HA 0.245 4.565 4.320 -0.000 0.000 0.282 119 A C 0.431 178.038 177.584 0.038 0.000 1.357 119 A CA -0.251 51.818 52.037 0.053 0.000 0.946 119 A CB -0.020 19.008 19.000 0.046 0.000 1.065 119 A HN 0.214 nan 8.150 nan 0.000 0.541 120 D N 0.153 120.583 120.400 0.049 0.000 2.513 120 D HA 0.441 5.081 4.640 -0.000 0.000 0.295 120 D C 1.231 177.580 176.300 0.081 0.000 1.202 120 D CA 0.407 54.442 54.000 0.057 0.000 0.849 120 D CB 0.613 41.451 40.800 0.065 0.000 1.116 120 D HN 0.150 nan 8.370 nan 0.000 0.502 121 A N 2.396 125.268 122.820 0.086 0.000 2.001 121 A HA -0.294 4.026 4.320 -0.000 0.000 0.224 121 A C 1.739 179.466 177.584 0.237 0.000 1.203 121 A CA 1.918 54.077 52.037 0.203 0.000 0.667 121 A CB -0.200 18.927 19.000 0.213 0.000 0.823 121 A HN 0.532 nan 8.150 nan 0.000 0.473 122 D N -0.348 120.133 120.400 0.134 0.000 2.092 122 D HA -0.133 4.507 4.640 -0.000 0.000 0.193 122 D C 2.051 178.414 176.300 0.105 0.000 0.994 122 D CA 1.450 55.509 54.000 0.097 0.000 0.828 122 D CB -0.313 40.524 40.800 0.062 0.000 0.963 122 D HN 0.518 nan 8.370 nan 0.000 0.450 123 L N 0.795 122.081 121.223 0.105 0.000 1.961 123 L HA -0.168 4.172 4.340 -0.000 0.000 0.210 123 L C 2.728 179.693 176.870 0.158 0.000 1.072 123 L CA 0.743 55.646 54.840 0.105 0.000 0.749 123 L CB -0.681 41.432 42.059 0.089 0.000 0.889 123 L HN -0.092 nan 8.230 nan 0.000 0.432 124 V N 0.345 120.374 119.914 0.191 0.000 2.418 124 V HA -0.405 3.715 4.120 -0.000 0.000 0.258 124 V C 2.567 178.926 176.094 0.442 0.000 1.088 124 V CA 2.093 64.562 62.300 0.281 0.000 1.091 124 V CB -1.083 30.835 31.823 0.159 0.000 0.669 124 V HN 0.575 nan 8.190 nan 0.000 0.461 125 A N -0.755 122.264 122.820 0.332 0.000 1.911 125 A HA -0.104 4.216 4.320 -0.000 0.000 0.212 125 A C 1.960 179.588 177.584 0.073 0.000 1.189 125 A CA 1.218 53.340 52.037 0.141 0.000 0.639 125 A CB -0.387 18.593 19.000 -0.033 0.000 0.839 125 A HN 0.514 nan 8.150 nan 0.000 0.449 126 D N -0.341 120.106 120.400 0.077 0.000 2.219 126 D HA -0.129 4.511 4.640 -0.000 0.000 0.205 126 D C 1.934 178.260 176.300 0.044 0.000 0.970 126 D CA 0.945 54.970 54.000 0.042 0.000 0.851 126 D CB -0.307 40.518 40.800 0.042 0.000 0.943 126 D HN 0.495 nan 8.370 nan 0.000 0.488 127 R N -0.188 120.364 120.500 0.086 0.000 2.189 127 R HA -0.066 4.274 4.340 -0.000 0.000 0.223 127 R C 1.243 177.523 176.300 -0.034 0.000 1.092 127 R CA 1.408 57.543 56.100 0.058 0.000 0.989 127 R CB 0.144 30.534 30.300 0.149 0.000 0.876 127 R HN 0.284 nan 8.270 nan 0.000 0.457 128 G N -1.126 107.666 108.800 -0.014 0.000 2.380 128 G HA2 -0.208 3.752 3.960 -0.000 0.000 0.197 128 G HA3 -0.208 3.752 3.960 -0.000 0.000 0.197 128 G C -0.548 174.314 174.900 -0.064 0.000 1.001 128 G CA -0.033 45.019 45.100 -0.080 0.000 0.668 128 G HN 0.500 nan 8.290 nan 0.000 0.483 129 H N 2.267 121.393 119.070 0.094 0.000 3.070 129 H HA 0.401 4.957 4.556 -0.000 0.000 0.313 129 H C 0.061 175.463 175.328 0.123 0.000 0.997 129 H CA 0.511 56.654 56.048 0.158 0.000 1.438 129 H CB 0.637 30.564 29.762 0.274 0.000 1.455 129 H HN 0.121 nan 8.280 nan 0.000 0.575 130 E N 4.235 124.546 120.200 0.184 0.000 2.200 130 E HA 0.256 4.606 4.350 -0.000 0.000 0.283 130 E C -0.660 176.030 176.600 0.150 0.000 1.015 130 E CA -0.384 56.033 56.400 0.028 0.000 0.819 130 E CB 0.731 30.434 29.700 0.006 0.000 1.081 130 E HN 0.507 nan 8.360 nan 0.000 0.397 131 F N -0.773 119.188 119.950 0.019 0.000 2.708 131 F HA 0.345 4.872 4.527 -0.000 0.000 0.309 131 F C -1.124 174.676 175.800 -0.001 0.000 1.120 131 F CA -1.070 56.932 58.000 0.003 0.000 0.978 131 F CB 1.226 40.217 39.000 -0.015 0.000 1.283 131 F HN 0.012 nan 8.300 nan 0.000 0.439 132 D N 3.404 123.926 120.400 0.203 0.000 2.473 132 D HA 0.459 5.099 4.640 -0.000 0.000 0.226 132 D C -0.852 175.571 176.300 0.205 0.000 1.089 132 D CA -0.051 54.024 54.000 0.124 0.000 0.883 132 D CB 1.352 42.191 40.800 0.064 0.000 1.029 132 D HN 0.781 nan 8.370 nan 0.000 0.517 133 R N 2.179 122.853 120.500 0.291 0.000 2.858 133 R HA 0.053 4.392 4.340 -0.000 0.000 0.252 133 R C -0.793 175.641 176.300 0.224 0.000 1.063 133 R CA -0.421 55.797 56.100 0.198 0.000 0.955 133 R CB 1.077 31.440 30.300 0.104 0.000 1.259 133 R HN 0.083 nan 8.270 nan 0.000 0.477 134 D N 1.681 122.150 120.400 0.115 0.000 2.259 134 D HA -0.006 4.634 4.640 -0.000 0.000 0.216 134 D C -0.431 175.901 176.300 0.053 0.000 0.961 134 D CA 0.685 54.745 54.000 0.100 0.000 0.878 134 D CB 0.436 41.274 40.800 0.064 0.000 1.009 134 D HN 0.472 nan 8.370 nan 0.000 0.490 135 E N 1.028 121.236 120.200 0.013 0.000 2.360 135 E HA 0.325 4.675 4.350 -0.000 0.000 0.269 135 E C -0.590 175.941 176.600 -0.114 0.000 1.022 135 E CA 0.029 56.409 56.400 -0.034 0.000 0.887 135 E CB 2.259 31.956 29.700 -0.006 0.000 0.990 135 E HN -0.191 nan 8.360 nan 0.000 0.426 136 V N 4.502 124.339 119.914 -0.129 0.000 2.966 136 V HA 0.257 4.377 4.120 -0.000 0.000 0.288 136 V C -2.420 173.576 176.094 -0.164 0.000 1.380 136 V CA -1.673 60.516 62.300 -0.186 0.000 0.966 136 V CB 2.432 34.124 31.823 -0.218 0.000 1.115 136 V HN 0.595 nan 8.190 nan 0.000 0.436 137 P HA 0.221 nan 4.420 nan 0.000 0.275 137 P C -0.589 176.607 177.300 -0.174 0.000 1.270 137 P CA 0.018 63.037 63.100 -0.135 0.000 0.791 137 P CB 0.839 32.547 31.700 0.014 0.000 1.089 138 V N 0.439 120.252 119.914 -0.169 0.000 2.509 138 V HA 0.220 4.340 4.120 -0.000 0.000 0.284 138 V C 0.430 176.454 176.094 -0.116 0.000 1.047 138 V CA -0.340 61.829 62.300 -0.218 0.000 0.952 138 V CB 1.355 32.981 31.823 -0.329 0.000 0.988 138 V HN 0.234 nan 8.190 nan 0.000 0.469 139 V N 5.124 124.993 119.914 -0.075 0.000 2.540 139 V HA 0.681 4.801 4.120 -0.000 0.000 0.302 139 V C -0.327 175.798 176.094 0.051 0.000 1.035 139 V CA -0.581 61.717 62.300 -0.004 0.000 0.873 139 V CB 1.818 33.630 31.823 -0.018 0.000 0.992 139 V HN 0.578 nan 8.190 nan 0.000 0.428 140 V N 2.296 122.219 119.914 0.016 0.000 2.962 140 V HA 0.551 4.671 4.120 -0.000 0.000 0.313 140 V C 0.377 176.518 176.094 0.078 0.000 1.099 140 V CA -0.617 61.710 62.300 0.045 0.000 0.971 140 V CB 2.613 34.388 31.823 -0.079 0.000 1.028 140 V HN 1.086 nan 8.190 nan 0.000 0.430 141 S N 1.120 116.883 115.700 0.105 0.000 2.563 141 S HA -0.013 4.457 4.470 -0.000 0.000 0.269 141 S C 0.654 175.333 174.600 0.132 0.000 1.364 141 S CA 0.135 58.395 58.200 0.100 0.000 1.010 141 S CB 0.256 63.513 63.200 0.094 0.000 0.877 141 S HN 0.763 nan 8.310 nan 0.000 0.549 142 D N 0.444 120.910 120.400 0.111 0.000 2.312 142 D HA -0.074 4.566 4.640 -0.000 0.000 0.211 142 D C 1.018 177.403 176.300 0.142 0.000 0.964 142 D CA 0.751 54.826 54.000 0.126 0.000 0.877 142 D CB -0.305 40.547 40.800 0.087 0.000 0.924 142 D HN 0.588 nan 8.370 nan 0.000 0.515 143 D N 0.469 120.945 120.400 0.127 0.000 2.265 143 D HA -0.165 4.475 4.640 -0.000 0.000 0.208 143 D C 1.772 178.153 176.300 0.133 0.000 0.977 143 D CA 0.240 54.304 54.000 0.106 0.000 0.871 143 D CB -0.290 40.562 40.800 0.087 0.000 0.925 143 D HN 0.210 nan 8.370 nan 0.000 0.485 144 F N 2.446 122.427 119.950 0.051 0.000 2.115 144 F HA -0.237 4.290 4.527 -0.000 0.000 0.300 144 F C 2.071 177.897 175.800 0.044 0.000 1.092 144 F CA 1.486 59.521 58.000 0.059 0.000 1.245 144 F CB -0.103 38.950 39.000 0.088 0.000 0.995 144 F HN -0.108 nan 8.300 nan 0.000 0.481 145 E N -0.360 119.897 120.200 0.095 0.000 2.333 145 E HA -0.227 4.123 4.350 -0.000 0.000 0.200 145 E C 1.114 177.658 176.600 -0.094 0.000 1.010 145 E CA 1.324 57.719 56.400 -0.009 0.000 0.841 145 E CB -0.360 29.382 29.700 0.070 0.000 0.757 145 E HN 0.595 nan 8.360 nan 0.000 0.508 146 D N 0.082 120.431 120.400 -0.086 0.000 2.349 146 D HA 0.093 4.733 4.640 -0.000 0.000 0.214 146 D C 0.711 176.937 176.300 -0.123 0.000 1.063 146 D CA 0.058 54.010 54.000 -0.081 0.000 0.847 146 D CB 0.435 41.215 40.800 -0.033 0.000 0.933 146 D HN 0.115 nan 8.370 nan 0.000 0.513 147 L N 0.165 121.255 121.223 -0.222 0.000 2.472 147 L HA 0.103 4.443 4.340 -0.000 0.000 0.260 147 L C 1.452 178.204 176.870 -0.197 0.000 1.209 147 L CA -0.293 54.412 54.840 -0.225 0.000 0.817 147 L CB 1.233 43.075 42.059 -0.361 0.000 1.106 147 L HN -0.215 nan 8.230 nan 0.000 0.479 148 V N -1.805 118.020 119.914 -0.148 0.000 3.279 148 V HA 0.103 4.223 4.120 -0.000 0.000 0.213 148 V C 0.193 176.220 176.094 -0.111 0.000 1.335 148 V CA -0.067 62.161 62.300 -0.120 0.000 1.317 148 V CB 0.180 31.954 31.823 -0.082 0.000 1.209 148 V HN 0.550 nan 8.190 nan 0.000 0.525 149 K N 1.760 122.107 120.400 -0.088 0.000 2.412 149 K HA 0.231 4.551 4.320 -0.000 0.000 0.281 149 K C 1.173 177.727 176.600 -0.077 0.000 1.027 149 K CA 0.314 56.559 56.287 -0.070 0.000 0.989 149 K CB 0.946 33.417 32.500 -0.049 0.000 0.935 149 K HN 0.300 nan 8.250 nan 0.000 0.475 150 T N 2.720 117.234 114.554 -0.067 0.000 2.580 150 T HA -0.199 4.151 4.350 -0.000 0.000 0.265 150 T C 1.673 176.354 174.700 -0.032 0.000 1.063 150 T CA 1.472 63.535 62.100 -0.061 0.000 1.170 150 T CB -0.021 68.820 68.868 -0.046 0.000 0.863 150 T HN 0.531 nan 8.240 nan 0.000 0.418 151 Q N 0.820 120.606 119.800 -0.023 0.000 2.242 151 Q HA -0.234 4.106 4.340 -0.000 0.000 0.211 151 Q C 2.281 178.276 176.000 -0.009 0.000 0.992 151 Q CA 1.484 57.278 55.803 -0.015 0.000 0.889 151 Q CB -0.375 28.352 28.738 -0.018 0.000 0.913 151 Q HN 0.671 nan 8.270 nan 0.000 0.422 152 E N 0.173 120.365 120.200 -0.013 0.000 2.058 152 E HA -0.157 4.193 4.350 -0.000 0.000 0.194 152 E C 2.129 178.754 176.600 0.042 0.000 0.997 152 E CA 1.407 57.808 56.400 0.002 0.000 0.801 152 E CB -0.026 29.662 29.700 -0.020 0.000 0.746 152 E HN 0.143 nan 8.360 nan 0.000 0.450 153 V N 1.098 121.040 119.914 0.046 0.000 2.568 153 V HA -0.218 3.902 4.120 -0.000 0.000 0.253 153 V C 2.272 178.464 176.094 0.164 0.000 1.072 153 V CA 1.126 63.522 62.300 0.160 0.000 1.084 153 V CB -0.354 31.536 31.823 0.112 0.000 0.676 153 V HN 0.128 nan 8.190 nan 0.000 0.469 154 V N -0.487 119.474 119.914 0.078 0.000 2.307 154 V HA -0.216 3.904 4.120 -0.000 0.000 0.245 154 V C 2.526 178.608 176.094 -0.020 0.000 1.045 154 V CA 2.272 64.591 62.300 0.031 0.000 1.024 154 V CB -0.665 31.133 31.823 -0.041 0.000 0.651 154 V HN 0.553 nan 8.190 nan 0.000 0.449 155 S N 0.052 115.747 115.700 -0.009 0.000 2.383 155 S HA -0.171 4.299 4.470 -0.000 0.000 0.229 155 S C 1.858 176.477 174.600 0.032 0.000 1.030 155 S CA 1.637 59.832 58.200 -0.008 0.000 1.002 155 S CB -0.389 62.813 63.200 0.004 0.000 0.829 155 S HN 0.419 nan 8.310 nan 0.000 0.467 156 L N 1.982 123.255 121.223 0.083 0.000 2.027 156 L HA 0.023 4.363 4.340 -0.000 0.000 0.206 156 L C 1.924 178.839 176.870 0.075 0.000 1.074 156 L CA 1.634 56.538 54.840 0.106 0.000 0.745 156 L CB -0.844 41.333 42.059 0.197 0.000 0.898 156 L HN 0.285 nan 8.230 nan 0.000 0.433 157 L N -0.732 120.560 121.223 0.115 0.000 2.012 157 L HA -0.229 4.111 4.340 -0.000 0.000 0.210 157 L C 2.515 179.439 176.870 0.090 0.000 1.073 157 L CA 1.643 56.551 54.840 0.113 0.000 0.748 157 L CB -0.794 41.407 42.059 0.236 0.000 0.891 157 L HN 0.353 nan 8.230 nan 0.000 0.431 158 E N 0.329 120.560 120.200 0.051 0.000 2.085 158 E HA -0.241 4.109 4.350 -0.000 0.000 0.194 158 E C 2.318 178.935 176.600 0.029 0.000 0.994 158 E CA 1.229 57.641 56.400 0.020 0.000 0.801 158 E CB -0.196 29.449 29.700 -0.092 0.000 0.743 158 E HN 0.519 nan 8.360 nan 0.000 0.453 159 A N 1.367 124.200 122.820 0.022 0.000 1.877 159 A HA -0.135 4.185 4.320 -0.000 0.000 0.216 159 A C 2.048 179.636 177.584 0.007 0.000 1.186 159 A CA 1.029 53.081 52.037 0.026 0.000 0.620 159 A CB -0.583 18.442 19.000 0.041 0.000 0.822 159 A HN 0.156 nan 8.150 nan 0.000 0.443 160 L N -0.184 121.018 121.223 -0.034 0.000 2.675 160 L HA 0.006 4.346 4.340 -0.000 0.000 0.239 160 L C -0.206 176.630 176.870 -0.056 0.000 1.151 160 L CA 0.059 54.826 54.840 -0.122 0.000 0.905 160 L CB -0.758 41.164 42.059 -0.229 0.000 1.057 160 L HN 0.323 nan 8.230 nan 0.000 0.435 161 D N 0.069 120.477 120.400 0.015 0.000 2.782 161 D HA -0.193 4.447 4.640 -0.000 0.000 0.231 161 D C 0.820 177.173 176.300 0.088 0.000 1.163 161 D CA 0.840 54.876 54.000 0.060 0.000 0.680 161 D CB -0.734 40.100 40.800 0.056 0.000 1.062 161 D HN 0.238 nan 8.370 nan 0.000 0.425 162 V N -0.222 119.736 119.914 0.072 0.000 3.176 162 V HA 0.038 4.158 4.120 -0.000 0.000 0.332 162 V C 1.374 177.537 176.094 0.115 0.000 1.414 162 V CA 0.155 62.496 62.300 0.068 0.000 1.133 162 V CB 0.379 32.157 31.823 -0.075 0.000 1.088 162 V HN 0.259 nan 8.190 nan 0.000 0.473 163 H N 0.474 119.579 119.070 0.058 0.000 2.525 163 H HA 0.278 4.834 4.556 -0.000 0.000 0.275 163 H C 2.012 177.386 175.328 0.077 0.000 0.984 163 H CA 1.415 57.505 56.048 0.070 0.000 1.264 163 H CB 0.412 30.210 29.762 0.060 0.000 1.432 163 H HN 0.446 nan 8.280 nan 0.000 0.549 164 A N 0.158 122.977 122.820 -0.002 0.000 2.019 164 A HA -0.176 4.143 4.320 -0.000 0.000 0.219 164 A C 2.041 179.591 177.584 -0.057 0.000 1.164 164 A CA 1.774 53.784 52.037 -0.044 0.000 0.644 164 A CB -0.482 18.536 19.000 0.030 0.000 0.805 164 A HN 0.582 nan 8.150 nan 0.000 0.449 165 D N -0.191 120.213 120.400 0.007 0.000 2.178 165 D HA -0.085 4.555 4.640 -0.000 0.000 0.202 165 D C 1.676 177.974 176.300 -0.003 0.000 0.974 165 D CA 1.071 55.110 54.000 0.065 0.000 0.841 165 D CB -0.162 40.736 40.800 0.163 0.000 0.953 165 D HN 0.508 nan 8.370 nan 0.000 0.478 166 I N 0.202 120.707 120.570 -0.108 0.000 2.286 166 I HA -0.167 4.003 4.170 -0.000 0.000 0.245 166 I C 1.548 177.575 176.117 -0.150 0.000 1.104 166 I CA 0.797 62.025 61.300 -0.121 0.000 1.397 166 I CB -0.204 37.693 38.000 -0.172 0.000 1.072 166 I HN -0.063 nan 8.210 nan 0.000 0.417 167 D N 0.615 120.865 120.400 -0.249 0.000 2.221 167 D HA -0.191 4.449 4.640 -0.000 0.000 0.204 167 D C 2.131 178.396 176.300 -0.058 0.000 0.982 167 D CA 0.919 54.841 54.000 -0.130 0.000 0.857 167 D CB -0.185 40.552 40.800 -0.106 0.000 0.934 167 D HN 0.238 nan 8.370 nan 0.000 0.475 168 R N 0.538 121.009 120.500 -0.049 0.000 2.064 168 R HA -0.010 4.330 4.340 -0.000 0.000 0.228 168 R C 1.923 178.215 176.300 -0.014 0.000 1.144 168 R CA 1.426 57.513 56.100 -0.022 0.000 0.932 168 R CB -0.266 30.029 30.300 -0.009 0.000 0.833 168 R HN 0.069 nan 8.270 nan 0.000 0.429 169 A N 0.511 123.327 122.820 -0.006 0.000 2.259 169 A HA -0.115 4.205 4.320 -0.000 0.000 0.212 169 A C 0.732 178.315 177.584 -0.001 0.000 1.178 169 A CA 1.111 53.151 52.037 0.003 0.000 0.734 169 A CB -0.339 18.676 19.000 0.024 0.000 0.774 169 A HN 0.446 nan 8.150 nan 0.000 0.481 170 D N 0.784 121.179 120.400 -0.009 0.000 3.038 170 D HA 0.183 4.823 4.640 -0.000 0.000 0.243 170 D C -0.389 175.910 176.300 -0.002 0.000 1.245 170 D CA 0.146 54.142 54.000 -0.006 0.000 0.871 170 D CB -0.388 40.408 40.800 -0.006 0.000 1.089 170 D HN 0.507 nan 8.370 nan 0.000 0.464 171 E N -0.103 120.098 120.200 0.002 0.000 2.287 171 E HA 0.236 4.586 4.350 -0.000 0.000 0.274 171 E C -0.810 175.805 176.600 0.025 0.000 0.896 171 E CA -0.723 55.685 56.400 0.013 0.000 0.788 171 E CB 1.599 31.306 29.700 0.012 0.000 1.244 171 E HN 0.140 nan 8.360 nan 0.000 0.408 172 T N 0.404 114.985 114.554 0.045 0.000 2.875 172 T HA 0.412 4.762 4.350 -0.000 0.000 0.284 172 T C -0.124 174.662 174.700 0.144 0.000 0.995 172 T CA -0.921 61.235 62.100 0.095 0.000 1.060 172 T CB 1.831 70.752 68.868 0.088 0.000 0.967 172 T HN 0.241 nan 8.240 nan 0.000 0.476 173 K N 2.675 123.165 120.400 0.150 0.000 2.235 173 K HA 0.446 4.766 4.320 -0.000 0.000 0.266 173 K C -0.866 175.786 176.600 0.086 0.000 0.980 173 K CA -0.817 55.528 56.287 0.096 0.000 0.849 173 K CB 0.798 33.328 32.500 0.051 0.000 1.098 173 K HN 0.660 nan 8.250 nan 0.000 0.445 174 I N 5.647 126.217 120.570 -0.000 0.000 2.269 174 I HA 0.091 4.261 4.170 -0.000 0.000 0.293 174 I C 0.042 176.102 176.117 -0.096 0.000 1.106 174 I CA -0.490 60.718 61.300 -0.154 0.000 1.248 174 I CB 0.581 38.453 38.000 -0.214 0.000 1.444 174 I HN 0.489 nan 8.210 nan 0.000 0.497 175 K N 4.275 124.628 120.400 -0.078 0.000 2.559 175 K HA 0.166 4.486 4.320 -0.000 0.000 0.279 175 K C 0.361 176.927 176.600 -0.057 0.000 0.967 175 K CA -0.141 56.116 56.287 -0.050 0.000 1.000 175 K CB 0.440 32.917 32.500 -0.037 0.000 0.890 175 K HN 0.659 nan 8.250 nan 0.000 0.501 176 A N 1.944 124.740 122.820 -0.039 0.000 2.363 176 A HA 0.641 4.961 4.320 -0.000 0.000 0.270 176 A C 0.430 177.994 177.584 -0.033 0.000 1.121 176 A CA 0.423 52.439 52.037 -0.036 0.000 0.800 176 A CB 0.317 19.302 19.000 -0.025 0.000 1.052 176 A HN 0.806 nan 8.150 nan 0.000 0.493 177 G N 0.759 109.538 108.800 -0.035 0.000 2.484 177 G HA2 -0.032 3.928 3.960 -0.000 0.000 0.685 177 G HA3 -0.032 3.928 3.960 -0.000 0.000 0.685 177 G C 0.040 174.919 174.900 -0.035 0.000 1.294 177 G CA -0.184 44.898 45.100 -0.031 0.000 0.879 177 G HN 0.705 nan 8.290 nan 0.000 0.646 178 Q N -0.066 119.716 119.800 -0.030 0.000 2.508 178 Q HA -0.028 4.312 4.340 -0.000 0.000 0.214 178 Q C 2.625 178.604 176.000 -0.034 0.000 0.979 178 Q CA 1.247 57.031 55.803 -0.031 0.000 0.911 178 Q CB -0.142 28.581 28.738 -0.025 0.000 0.969 178 Q HN 1.008 nan 8.270 nan 0.000 0.504 179 G N 0.948 109.727 108.800 -0.035 0.000 2.545 179 G HA2 -0.394 3.566 3.960 -0.000 0.000 0.222 179 G HA3 -0.394 3.566 3.960 -0.000 0.000 0.222 179 G C 1.385 176.264 174.900 -0.036 0.000 1.126 179 G CA 1.269 46.349 45.100 -0.034 0.000 0.754 179 G HN 0.448 nan 8.290 nan 0.000 0.583 180 S N 1.304 116.975 115.700 -0.048 0.000 2.368 180 S HA -0.118 4.352 4.470 -0.000 0.000 0.226 180 S C 2.516 177.092 174.600 -0.040 0.000 1.044 180 S CA 2.034 60.198 58.200 -0.060 0.000 1.062 180 S CB -0.602 62.550 63.200 -0.080 0.000 0.931 180 S HN 0.843 nan 8.310 nan 0.000 0.440 181 A N 0.517 123.317 122.820 -0.033 0.000 2.248 181 A HA 0.182 4.502 4.320 -0.000 0.000 0.210 181 A C 1.860 179.433 177.584 -0.018 0.000 1.174 181 A CA 0.451 52.474 52.037 -0.023 0.000 0.750 181 A CB -0.330 18.657 19.000 -0.021 0.000 0.780 181 A HN 0.667 nan 8.150 nan 0.000 0.478 182 R N -1.732 118.756 120.500 -0.020 0.000 2.596 182 R HA 0.295 4.635 4.340 -0.000 0.000 0.369 182 R C 0.954 177.248 176.300 -0.010 0.000 1.042 182 R CA 0.421 56.511 56.100 -0.018 0.000 1.120 182 R CB 0.399 30.682 30.300 -0.028 0.000 1.353 182 R HN 0.568 nan 8.270 nan 0.000 0.564 183 G N 1.950 110.748 108.800 -0.004 0.000 2.141 183 G HA2 -0.301 3.659 3.960 -0.000 0.000 0.242 183 G HA3 -0.301 3.659 3.960 -0.000 0.000 0.242 183 G C 0.474 175.387 174.900 0.022 0.000 0.982 183 G CA -0.236 44.872 45.100 0.013 0.000 0.662 183 G HN 0.310 nan 8.290 nan 0.000 0.527 184 R N 0.054 120.557 120.500 0.005 0.000 2.791 184 R HA 0.292 4.632 4.340 -0.000 0.000 0.357 184 R C 1.822 178.119 176.300 -0.006 0.000 1.173 184 R CA 0.131 56.238 56.100 0.012 0.000 1.060 184 R CB 0.301 30.600 30.300 -0.002 0.000 1.406 184 R HN 0.394 nan 8.270 nan 0.000 0.580 185 K N 0.558 120.939 120.400 -0.031 0.000 2.044 185 K HA -0.134 4.186 4.320 -0.000 0.000 0.210 185 K C -0.071 176.399 176.600 -0.216 0.000 1.049 185 K CA 1.527 57.710 56.287 -0.173 0.000 0.927 185 K CB 0.081 32.400 32.500 -0.302 0.000 0.713 185 K HN 0.071 nan 8.250 nan 0.000 0.443 186 Y N -0.507 119.790 120.300 -0.005 0.000 2.480 186 Y HA 0.349 4.899 4.550 -0.000 0.000 0.323 186 Y C 0.120 176.017 175.900 -0.005 0.000 1.267 186 Y CA -0.782 57.315 58.100 -0.004 0.000 1.336 186 Y CB 1.141 39.599 38.460 -0.003 0.000 1.361 186 Y HN 0.102 nan 8.280 nan 0.000 0.518 187 R N 0.721 121.343 120.500 0.203 0.000 2.687 187 R HA 0.615 4.955 4.340 -0.000 0.000 0.265 187 R C -2.031 174.318 176.300 0.082 0.000 1.048 187 R CA -1.008 55.152 56.100 0.100 0.000 0.884 187 R CB 1.454 31.789 30.300 0.059 0.000 1.258 187 R HN 0.845 nan 8.270 nan 0.000 0.469 188 R N 1.609 122.137 120.500 0.047 0.000 2.692 188 R HA 0.630 4.970 4.340 -0.000 0.000 0.269 188 R C -2.774 173.536 176.300 0.017 0.000 1.030 188 R CA -1.888 54.230 56.100 0.031 0.000 0.882 188 R CB 1.769 32.081 30.300 0.021 0.000 1.250 188 R HN 0.560 nan 8.270 nan 0.000 0.465 189 P HA 0.140 nan 4.420 nan 0.000 0.269 189 P C -0.952 176.351 177.300 0.006 0.000 1.209 189 P CA -0.209 62.886 63.100 -0.008 0.000 0.776 189 P CB 0.856 32.543 31.700 -0.021 0.000 0.876 190 A N 2.005 124.826 122.820 0.001 0.000 2.327 190 A HA 0.572 4.891 4.320 -0.000 0.000 0.283 190 A C 0.678 178.314 177.584 0.087 0.000 1.127 190 A CA 0.122 52.187 52.037 0.046 0.000 0.810 190 A CB 0.062 19.095 19.000 0.055 0.000 1.066 190 A HN 0.614 nan 8.150 nan 0.000 0.492 191 S N 1.801 117.590 115.700 0.149 0.000 3.728 191 S HA 0.646 5.116 4.470 -0.000 0.000 0.253 191 S C 0.077 174.793 174.600 0.193 0.000 1.032 191 S CA -0.584 57.749 58.200 0.221 0.000 1.323 191 S CB -0.507 62.783 63.200 0.150 0.000 1.223 191 S HN 0.579 nan 8.310 nan 0.000 0.728 192 I N 2.070 122.708 120.570 0.112 0.000 2.648 192 I HA 0.218 4.388 4.170 -0.000 0.000 0.284 192 I C -0.438 175.704 176.117 0.042 0.000 1.153 192 I CA -0.229 61.038 61.300 -0.056 0.000 1.426 192 I CB 0.318 38.179 38.000 -0.231 0.000 1.381 192 I HN 0.453 nan 8.210 nan 0.000 0.571 193 L N 7.654 128.806 121.223 -0.119 0.000 2.280 193 L HA 0.481 4.821 4.340 -0.000 0.000 0.287 193 L C -1.163 175.625 176.870 -0.137 0.000 1.023 193 L CA 0.158 54.986 54.840 -0.020 0.000 0.819 193 L CB 0.414 42.421 42.059 -0.088 0.000 1.212 193 L HN 0.215 nan 8.230 nan 0.000 0.420 194 F N 5.281 125.171 119.950 -0.100 0.000 2.371 194 F HA 0.404 4.931 4.527 -0.000 0.000 0.363 194 F C 0.109 175.836 175.800 -0.123 0.000 1.122 194 F CA -0.652 57.283 58.000 -0.107 0.000 1.129 194 F CB 1.224 40.249 39.000 0.042 0.000 1.173 194 F HN 0.136 nan 8.300 nan 0.000 0.489 195 V N 3.885 123.713 119.914 -0.144 0.000 2.334 195 V HA 0.325 4.445 4.120 -0.000 0.000 0.267 195 V C 0.436 176.522 176.094 -0.013 0.000 1.040 195 V CA -0.549 61.651 62.300 -0.166 0.000 0.866 195 V CB 0.426 31.944 31.823 -0.509 0.000 1.019 195 V HN 0.902 nan 8.190 nan 0.000 0.468 196 T N 1.275 115.877 114.554 0.079 0.000 2.898 196 T HA 0.419 4.769 4.350 -0.000 0.000 0.283 196 T C 0.937 175.696 174.700 0.099 0.000 1.059 196 T CA 0.222 62.400 62.100 0.131 0.000 0.958 196 T CB 1.703 70.672 68.868 0.168 0.000 1.594 196 T HN 0.420 nan 8.240 nan 0.000 0.598 197 S N -1.569 114.190 115.700 0.098 0.000 2.727 197 S HA 0.157 4.627 4.470 -0.000 0.000 0.249 197 S C 0.925 175.560 174.600 0.059 0.000 1.079 197 S CA 0.035 58.282 58.200 0.078 0.000 0.912 197 S CB -0.105 63.145 63.200 0.083 0.000 0.861 197 S HN 0.640 nan 8.310 nan 0.000 0.484 198 D N 1.194 121.627 120.400 0.055 0.000 2.414 198 D HA 0.236 4.876 4.640 -0.000 0.000 0.237 198 D C 0.090 176.408 176.300 0.030 0.000 0.975 198 D CA 0.798 54.821 54.000 0.038 0.000 0.917 198 D CB 0.336 41.156 40.800 0.032 0.000 1.061 198 D HN 0.529 nan 8.370 nan 0.000 0.480 199 E N 0.160 120.378 120.200 0.030 0.000 2.390 199 E HA 0.392 4.742 4.350 -0.000 0.000 0.277 199 E C -2.732 173.884 176.600 0.026 0.000 0.939 199 E CA -1.963 54.448 56.400 0.019 0.000 0.769 199 E CB 2.641 32.344 29.700 0.004 0.000 1.251 199 E HN -0.200 nan 8.360 nan 0.000 0.450 200 P HA -0.081 nan 4.420 nan 0.000 0.267 200 P C -0.363 176.943 177.300 0.011 0.000 1.201 200 P CA 0.005 63.122 63.100 0.028 0.000 0.775 200 P CB 0.484 32.192 31.700 0.014 0.000 0.854 201 S N 1.416 117.132 115.700 0.027 0.000 2.686 201 S HA 0.019 4.489 4.470 -0.000 0.000 0.324 201 S C 1.161 175.693 174.600 -0.114 0.000 1.172 201 S CA -0.042 58.130 58.200 -0.047 0.000 1.127 201 S CB -1.123 62.083 63.200 0.010 0.000 1.338 201 S HN 0.356 nan 8.310 nan 0.000 0.547 202 T N 4.836 119.326 114.554 -0.106 0.000 2.759 202 T HA -0.151 4.199 4.350 -0.000 0.000 0.269 202 T C 2.156 176.772 174.700 -0.140 0.000 1.042 202 T CA 1.555 63.594 62.100 -0.103 0.000 1.140 202 T CB -0.470 68.348 68.868 -0.083 0.000 0.864 202 T HN 0.786 nan 8.240 nan 0.000 0.455 203 A N 1.307 124.012 122.820 -0.191 0.000 1.908 203 A HA 0.109 4.429 4.320 -0.000 0.000 0.218 203 A C 2.523 179.968 177.584 -0.231 0.000 1.181 203 A CA 1.921 53.826 52.037 -0.219 0.000 0.627 203 A CB -0.874 17.937 19.000 -0.314 0.000 0.818 203 A HN 0.547 nan 8.150 nan 0.000 0.445 204 A N -0.105 122.527 122.820 -0.313 0.000 2.147 204 A HA 0.105 4.425 4.320 -0.000 0.000 0.211 204 A C 2.043 179.409 177.584 -0.363 0.000 1.160 204 A CA 0.836 52.603 52.037 -0.451 0.000 0.781 204 A CB -0.388 18.007 19.000 -1.008 0.000 0.842 204 A HN 0.681 nan 8.150 nan 0.000 0.475 205 R N 0.424 120.783 120.500 -0.234 0.000 2.113 205 R HA -0.237 4.103 4.340 -0.000 0.000 0.244 205 R C 1.536 177.780 176.300 -0.093 0.000 1.142 205 R CA 2.184 58.203 56.100 -0.136 0.000 0.953 205 R CB -0.856 29.392 30.300 -0.086 0.000 0.860 205 R HN 0.381 nan 8.270 nan 0.000 0.438 206 N N 0.260 118.908 118.700 -0.087 0.000 2.573 206 N HA 0.035 4.775 4.740 -0.000 0.000 0.187 206 N C -0.043 175.442 175.510 -0.040 0.000 1.107 206 N CA 0.178 53.195 53.050 -0.056 0.000 0.918 206 N CB -0.022 38.434 38.487 -0.051 0.000 0.966 206 N HN 0.185 nan 8.380 nan 0.000 0.448 207 L N 0.925 122.119 121.223 -0.048 0.000 2.514 207 L HA 0.062 4.402 4.340 -0.000 0.000 0.280 207 L C 0.653 177.535 176.870 0.020 0.000 1.223 207 L CA -0.701 54.139 54.840 -0.000 0.000 0.864 207 L CB 0.181 42.251 42.059 0.018 0.000 1.118 207 L HN 0.104 nan 8.230 nan 0.000 0.494 208 A N 2.850 125.687 122.820 0.027 0.000 2.566 208 A HA 0.330 4.650 4.320 -0.000 0.000 0.245 208 A C 1.370 178.979 177.584 0.041 0.000 1.056 208 A CA 0.539 52.588 52.037 0.020 0.000 0.757 208 A CB -0.452 18.554 19.000 0.011 0.000 0.979 208 A HN 1.180 nan 8.150 nan 0.000 0.508 209 G N 1.218 110.039 108.800 0.036 0.000 2.196 209 G HA2 0.054 4.014 3.960 -0.000 0.000 0.268 209 G HA3 0.054 4.014 3.960 -0.000 0.000 0.268 209 G C 0.749 175.702 174.900 0.090 0.000 0.975 209 G CA 0.873 46.006 45.100 0.055 0.000 0.648 209 G HN 2.276 nan 8.290 nan 0.000 0.538 210 A N -0.431 122.447 122.820 0.096 0.000 2.448 210 A HA 0.506 4.826 4.320 -0.000 0.000 0.239 210 A C 0.244 177.895 177.584 0.113 0.000 1.080 210 A CA 0.802 52.927 52.037 0.147 0.000 0.779 210 A CB 0.360 19.399 19.000 0.064 0.000 1.026 210 A HN 0.359 nan 8.150 nan 0.000 0.499 211 D N 0.434 120.934 120.400 0.166 0.000 2.764 211 D HA 0.367 5.007 4.640 -0.000 0.000 0.227 211 D C -0.941 175.442 176.300 0.139 0.000 1.347 211 D CA -0.134 53.931 54.000 0.109 0.000 0.953 211 D CB 1.859 42.709 40.800 0.083 0.000 1.476 211 D HN 0.504 nan 8.370 nan 0.000 0.585 212 V N -0.083 119.879 119.914 0.081 0.000 2.509 212 V HA 0.971 5.090 4.120 -0.000 0.000 0.284 212 V C -0.089 176.037 176.094 0.053 0.000 1.047 212 V CA -0.367 61.983 62.300 0.085 0.000 0.952 212 V CB 1.203 33.045 31.823 0.032 0.000 0.988 212 V HN 0.617 nan 8.190 nan 0.000 0.469 213 A N 3.151 126.000 122.820 0.049 0.000 2.587 213 A HA 0.850 5.170 4.320 -0.000 0.000 0.293 213 A C -0.272 177.320 177.584 0.014 0.000 1.087 213 A CA -0.630 51.415 52.037 0.014 0.000 0.692 213 A CB 1.919 20.907 19.000 -0.019 0.000 1.291 213 A HN 0.875 nan 8.150 nan 0.000 0.407 214 T N 1.031 115.594 114.554 0.014 0.000 2.895 214 T HA 0.529 4.879 4.350 -0.000 0.000 0.283 214 T C 1.518 176.234 174.700 0.026 0.000 1.014 214 T CA 0.327 62.443 62.100 0.027 0.000 1.037 214 T CB 1.624 70.510 68.868 0.030 0.000 1.006 214 T HN 1.268 nan 8.240 nan 0.000 0.468 215 A N 2.064 124.914 122.820 0.049 0.000 1.978 215 A HA -0.118 4.202 4.320 -0.000 0.000 0.220 215 A C 2.360 179.980 177.584 0.060 0.000 1.170 215 A CA 2.243 54.325 52.037 0.076 0.000 0.636 215 A CB -0.895 18.171 19.000 0.111 0.000 0.810 215 A HN 0.840 nan 8.150 nan 0.000 0.448 216 S N 0.167 115.894 115.700 0.046 0.000 2.406 216 S HA -0.098 4.372 4.470 -0.000 0.000 0.228 216 S C 1.145 175.761 174.600 0.026 0.000 1.020 216 S CA 1.026 59.247 58.200 0.035 0.000 0.965 216 S CB -0.257 62.961 63.200 0.031 0.000 0.798 216 S HN 0.851 nan 8.310 nan 0.000 0.488 217 E N 0.525 120.738 120.200 0.022 0.000 2.968 217 E HA 0.408 4.758 4.350 -0.000 0.000 0.202 217 E C -0.331 176.275 176.600 0.009 0.000 0.979 217 E CA -0.506 55.903 56.400 0.015 0.000 1.192 217 E CB 0.507 30.215 29.700 0.013 0.000 1.059 217 E HN 0.225 nan 8.360 nan 0.000 0.470 218 V N 2.681 122.599 119.914 0.008 0.000 2.508 218 V HA 0.187 4.307 4.120 -0.000 0.000 0.281 218 V C -0.588 175.505 176.094 -0.002 0.000 1.041 218 V CA -0.215 62.082 62.300 -0.005 0.000 1.016 218 V CB 0.165 31.973 31.823 -0.024 0.000 0.984 218 V HN 0.546 nan 8.190 nan 0.000 0.478 219 N N 3.636 122.334 118.700 -0.003 0.000 2.671 219 N HA 0.430 5.170 4.740 -0.000 0.000 0.303 219 N C 0.768 176.276 175.510 -0.003 0.000 1.277 219 N CA -0.085 52.964 53.050 -0.002 0.000 0.933 219 N CB 0.468 38.956 38.487 0.002 0.000 1.190 219 N HN 0.426 nan 8.380 nan 0.000 0.600 220 T N -0.474 114.079 114.554 -0.002 0.000 2.665 220 T HA -0.175 4.175 4.350 -0.000 0.000 0.268 220 T C 1.192 175.895 174.700 0.006 0.000 1.035 220 T CA 1.593 63.693 62.100 0.000 0.000 1.151 220 T CB -0.399 68.469 68.868 0.000 0.000 0.862 220 T HN 0.504 nan 8.240 nan 0.000 0.438 221 E N 1.190 121.394 120.200 0.008 0.000 2.023 221 E HA -0.200 4.150 4.350 -0.000 0.000 0.196 221 E C 2.168 178.778 176.600 0.016 0.000 1.003 221 E CA 1.710 58.118 56.400 0.013 0.000 0.809 221 E CB -0.267 29.440 29.700 0.012 0.000 0.755 221 E HN 0.740 nan 8.360 nan 0.000 0.449 222 D N 0.210 120.616 120.400 0.011 0.000 2.264 222 D HA -0.146 4.494 4.640 -0.000 0.000 0.208 222 D C 1.746 178.049 176.300 0.004 0.000 0.966 222 D CA 0.477 54.483 54.000 0.011 0.000 0.864 222 D CB -0.183 40.619 40.800 0.003 0.000 0.933 222 D HN 0.078 nan 8.370 nan 0.000 0.499 223 L N -0.167 121.057 121.223 0.001 0.000 2.270 223 L HA 0.376 4.716 4.340 -0.000 0.000 0.210 223 L C 0.896 177.781 176.870 0.025 0.000 1.104 223 L CA 0.598 55.439 54.840 0.002 0.000 0.804 223 L CB -0.187 41.872 42.059 0.001 0.000 0.937 223 L HN 0.214 nan 8.230 nan 0.000 0.450 224 A N -0.015 122.823 122.820 0.030 0.000 3.409 224 A HA 0.456 4.776 4.320 -0.000 0.000 0.282 224 A C -2.513 175.095 177.584 0.040 0.000 1.064 224 A CA -0.808 51.255 52.037 0.044 0.000 0.889 224 A CB -0.265 18.755 19.000 0.034 0.000 1.251 224 A HN -0.043 nan 8.150 nan 0.000 0.538 225 P HA 0.097 nan 4.420 nan 0.000 0.255 225 P C 1.119 178.436 177.300 0.027 0.000 1.173 225 P CA 2.361 65.484 63.100 0.037 0.000 0.780 225 P CB 0.188 31.917 31.700 0.047 0.000 0.758 226 G N 3.259 112.071 108.800 0.020 0.000 2.175 226 G HA2 -0.135 3.825 3.960 -0.000 0.000 0.244 226 G HA3 -0.135 3.825 3.960 -0.000 0.000 0.244 226 G C 0.766 175.675 174.900 0.014 0.000 0.982 226 G CA 0.145 45.253 45.100 0.015 0.000 0.641 226 G HN 0.993 nan 8.290 nan 0.000 0.527 227 G N -1.195 107.615 108.800 0.018 0.000 2.176 227 G HA2 0.268 4.228 3.960 -0.000 0.000 0.232 227 G HA3 0.268 4.228 3.960 -0.000 0.000 0.232 227 G C 0.596 175.509 174.900 0.020 0.000 0.986 227 G CA 1.100 46.210 45.100 0.017 0.000 0.643 227 G HN 2.265 nan 8.290 nan 0.000 0.522 228 A N 1.199 124.034 122.820 0.026 0.000 2.316 228 A HA 0.750 5.069 4.320 -0.000 0.000 0.311 228 A C -1.598 176.016 177.584 0.050 0.000 1.339 228 A CA -1.117 50.939 52.037 0.032 0.000 0.960 228 A CB 0.638 19.653 19.000 0.024 0.000 1.152 228 A HN 0.172 nan 8.150 nan 0.000 0.547 229 P HA 0.350 nan 4.420 nan 0.000 0.273 229 P C 0.810 178.162 177.300 0.086 0.000 1.250 229 P CA 1.209 64.343 63.100 0.057 0.000 0.793 229 P CB 0.567 32.292 31.700 0.042 0.000 1.011 230 G N -0.173 108.680 108.800 0.088 0.000 2.370 230 G HA2 -0.227 3.733 3.960 -0.000 0.000 0.268 230 G HA3 -0.227 3.733 3.960 -0.000 0.000 0.268 230 G C -0.118 174.867 174.900 0.143 0.000 1.122 230 G CA -0.523 44.644 45.100 0.110 0.000 0.963 230 G HN 0.653 nan 8.290 nan 0.000 0.500 231 R N -0.005 120.544 120.500 0.082 0.000 2.308 231 R HA 0.481 4.821 4.340 -0.000 0.000 0.305 231 R C 0.677 176.785 176.300 -0.321 0.000 1.053 231 R CA -1.059 55.040 56.100 -0.000 0.000 0.957 231 R CB 0.371 30.703 30.300 0.054 0.000 1.022 231 R HN 0.375 nan 8.270 nan 0.000 0.461 232 L N 5.583 126.274 121.223 -0.887 0.000 2.652 232 L HA 0.072 4.412 4.340 -0.000 0.000 0.284 232 L C -0.566 176.027 176.870 -0.462 0.000 1.204 232 L CA 1.007 55.439 54.840 -0.680 0.000 1.105 232 L CB -0.389 41.185 42.059 -0.808 0.000 1.393 232 L HN 0.661 nan 8.230 nan 0.000 0.452 233 T N 2.638 117.007 114.554 -0.308 0.000 2.771 233 T HA 0.516 4.866 4.350 -0.000 0.000 0.290 233 T C -0.415 174.067 174.700 -0.364 0.000 1.005 233 T CA -0.171 61.741 62.100 -0.313 0.000 0.944 233 T CB 1.614 70.359 68.868 -0.205 0.000 1.147 233 T HN 0.406 nan 8.240 nan 0.000 0.534 234 V N 1.543 121.194 119.914 -0.438 0.000 2.735 234 V HA 0.437 4.557 4.120 -0.000 0.000 0.276 234 V C -1.710 174.209 176.094 -0.292 0.000 1.083 234 V CA -0.779 61.287 62.300 -0.390 0.000 0.923 234 V CB -0.286 31.089 31.823 -0.747 0.000 1.053 234 V HN 0.661 nan 8.190 nan 0.000 0.471 235 F N 2.903 122.736 119.950 -0.196 0.000 2.348 235 F HA 0.731 5.258 4.527 0.000 0.000 0.308 235 F C 1.125 176.869 175.800 -0.093 0.000 1.175 235 F CA -0.331 57.610 58.000 -0.098 0.000 1.080 235 F CB 1.183 40.157 39.000 -0.045 0.000 1.341 235 F HN 0.362 nan 8.300 nan 0.000 0.518 236 T N -0.141 114.538 114.554 0.208 0.000 2.829 236 T HA 0.185 4.535 4.350 -0.000 0.000 0.280 236 T C 0.805 175.580 174.700 0.126 0.000 0.999 236 T CA -0.441 61.740 62.100 0.135 0.000 0.983 236 T CB 1.531 70.489 68.868 0.150 0.000 0.968 236 T HN 0.672 nan 8.240 nan 0.000 0.446 237 E N 2.606 122.858 120.200 0.087 0.000 2.149 237 E HA -0.218 4.132 4.350 -0.000 0.000 0.215 237 E C 1.851 178.489 176.600 0.063 0.000 1.055 237 E CA 2.704 59.138 56.400 0.057 0.000 0.870 237 E CB -0.210 29.520 29.700 0.050 0.000 0.764 237 E HN 0.544 nan 8.360 nan 0.000 0.463 238 S N -0.056 115.691 115.700 0.079 0.000 2.357 238 S HA -0.039 4.431 4.470 -0.000 0.000 0.221 238 S C 1.990 176.651 174.600 0.101 0.000 1.031 238 S CA 0.781 59.027 58.200 0.077 0.000 0.982 238 S CB -0.550 62.694 63.200 0.074 0.000 0.853 238 S HN 0.557 nan 8.310 nan 0.000 0.458 239 A N 2.061 124.962 122.820 0.135 0.000 1.849 239 A HA -0.138 4.182 4.320 -0.000 0.000 0.217 239 A C 2.110 179.841 177.584 0.244 0.000 1.202 239 A CA 1.669 53.818 52.037 0.186 0.000 0.629 239 A CB -1.199 17.927 19.000 0.210 0.000 0.834 239 A HN 0.440 nan 8.150 nan 0.000 0.447 240 L N -1.013 120.364 121.223 0.258 0.000 2.137 240 L HA -0.295 4.045 4.340 -0.000 0.000 0.213 240 L C 2.882 179.808 176.870 0.093 0.000 1.085 240 L CA 1.410 56.329 54.840 0.132 0.000 0.760 240 L CB -0.358 41.656 42.059 -0.075 0.000 0.893 240 L HN 0.511 nan 8.230 nan 0.000 0.434 241 A N -0.506 122.362 122.820 0.081 0.000 1.841 241 A HA -0.239 4.081 4.320 -0.000 0.000 0.214 241 A C 2.043 179.675 177.584 0.079 0.000 1.195 241 A CA 1.685 53.759 52.037 0.062 0.000 0.611 241 A CB -0.577 18.452 19.000 0.048 0.000 0.835 241 A HN 0.495 nan 8.150 nan 0.000 0.443 242 E N -0.432 119.823 120.200 0.092 0.000 2.033 242 E HA -0.184 4.166 4.350 -0.000 0.000 0.199 242 E C 1.964 178.622 176.600 0.096 0.000 1.011 242 E CA 1.465 57.916 56.400 0.085 0.000 0.815 242 E CB -0.486 29.266 29.700 0.087 0.000 0.755 242 E HN 0.289 nan 8.360 nan 0.000 0.451 243 V N 1.514 121.518 119.914 0.149 0.000 2.311 243 V HA -0.395 3.725 4.120 -0.000 0.000 0.256 243 V C 2.363 178.512 176.094 0.092 0.000 1.077 243 V CA 2.083 64.481 62.300 0.164 0.000 1.067 243 V CB -0.855 31.166 31.823 0.331 0.000 0.659 243 V HN 0.421 nan 8.190 nan 0.000 0.451 244 A N -0.821 122.058 122.820 0.100 0.000 1.958 244 A HA -0.273 4.047 4.320 -0.000 0.000 0.221 244 A C 1.708 179.311 177.584 0.031 0.000 1.178 244 A CA 2.110 54.188 52.037 0.068 0.000 0.642 244 A CB -0.396 18.644 19.000 0.067 0.000 0.816 244 A HN 0.721 nan 8.150 nan 0.000 0.453 245 E N -0.319 119.900 120.200 0.031 0.000 2.598 245 E HA 0.161 4.511 4.350 -0.000 0.000 0.233 245 E C -0.047 176.560 176.600 0.012 0.000 1.173 245 E CA -0.466 55.944 56.400 0.018 0.000 1.473 245 E CB 0.423 30.136 29.700 0.020 0.000 1.398 245 E HN 0.293 nan 8.360 nan 0.000 0.431 246 R N 0.000 120.502 120.500 0.003 0.000 2.786 246 R HA 0.000 4.340 4.340 -0.000 0.000 0.208 246 R CA 0.000 56.099 56.100 -0.001 0.000 0.921 246 R CB 0.000 30.298 30.300 -0.004 0.000 0.687 246 R HN 0.000 nan 8.270 nan 0.000 0.535