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 3ccv_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 0.000 176.265 176.300 -0.058 0.000 1.140 1 M CA 0.000 55.278 55.300 -0.037 0.000 0.988 1 M CB 0.000 32.577 32.600 -0.038 0.000 1.302 2 Q N 0.889 120.653 119.800 -0.061 0.000 2.342 2 Q HA 0.853 5.193 4.340 -0.000 0.000 0.267 2 Q C -1.225 174.723 176.000 -0.088 0.000 1.038 2 Q CA -0.701 55.060 55.803 -0.070 0.000 0.832 2 Q CB 2.028 30.735 28.738 -0.052 0.000 1.323 2 Q HN 0.649 nan 8.270 nan 0.000 0.448 3 A N 1.402 124.158 122.820 -0.106 0.000 2.343 3 A HA 0.673 4.993 4.320 -0.000 0.000 0.308 3 A C -0.636 176.904 177.584 -0.075 0.000 1.092 3 A CA -0.812 51.159 52.037 -0.110 0.000 0.751 3 A CB 1.037 19.921 19.000 -0.193 0.000 1.203 3 A HN 0.652 nan 8.150 nan 0.000 0.452 4 T N 3.599 118.133 114.554 -0.034 0.000 2.779 4 T HA 0.352 4.702 4.350 -0.000 0.000 0.296 4 T C 0.339 175.009 174.700 -0.051 0.000 0.938 4 T CA 0.476 62.530 62.100 -0.077 0.000 1.119 4 T CB -0.282 68.527 68.868 -0.099 0.000 0.891 4 T HN 0.425 nan 8.240 nan 0.000 0.526 5 I N 3.477 123.971 120.570 -0.126 0.000 2.428 5 I HA 0.302 4.472 4.170 -0.000 0.000 0.289 5 I C -0.523 175.498 176.117 -0.160 0.000 1.019 5 I CA -0.632 60.642 61.300 -0.044 0.000 1.351 5 I CB 0.601 38.577 38.000 -0.039 0.000 1.412 5 I HN 0.551 nan 8.210 nan 0.000 0.513 6 Y N 2.932 123.226 120.300 -0.010 0.000 2.393 6 Y HA 0.267 4.817 4.550 -0.000 0.000 0.341 6 Y C 0.020 175.932 175.900 0.021 0.000 0.988 6 Y CA -1.213 56.889 58.100 0.004 0.000 1.078 6 Y CB 1.270 39.731 38.460 0.002 0.000 1.203 6 Y HN 0.605 nan 8.280 nan 0.000 0.453 7 D N 0.478 120.971 120.400 0.155 0.000 2.383 7 D HA 0.148 4.788 4.640 -0.000 0.000 0.248 7 D C 0.571 176.959 176.300 0.147 0.000 1.170 7 D CA -0.504 53.568 54.000 0.120 0.000 0.977 7 D CB 0.841 41.684 40.800 0.072 0.000 1.120 7 D HN 0.546 nan 8.370 nan 0.000 0.481 8 L N -0.188 121.113 121.223 0.130 0.000 2.651 8 L HA -0.076 4.264 4.340 -0.000 0.000 0.236 8 L C 0.587 177.522 176.870 0.109 0.000 1.173 8 L CA 0.867 55.789 54.840 0.136 0.000 0.843 8 L CB -0.505 41.627 42.059 0.120 0.000 0.964 8 L HN 0.452 nan 8.230 nan 0.000 0.454 9 D N -0.596 119.865 120.400 0.102 0.000 2.449 9 D HA 0.114 4.754 4.640 -0.000 0.000 0.210 9 D C 1.531 177.891 176.300 0.100 0.000 1.094 9 D CA 0.973 55.023 54.000 0.084 0.000 0.846 9 D CB 1.147 41.986 40.800 0.065 0.000 1.003 9 D HN 0.306 nan 8.370 nan 0.000 0.504 10 G N 1.567 110.456 108.800 0.147 0.000 2.134 10 G HA2 -0.205 3.755 3.960 -0.000 0.000 0.209 10 G HA3 -0.205 3.755 3.960 -0.000 0.000 0.209 10 G C 0.047 175.126 174.900 0.297 0.000 0.993 10 G CA -0.455 44.762 45.100 0.196 0.000 0.669 10 G HN 0.132 nan 8.290 nan 0.000 0.519 11 N N 1.059 119.882 118.700 0.206 0.000 2.466 11 N HA 0.561 5.301 4.740 -0.000 0.000 0.294 11 N C 0.770 176.274 175.510 -0.009 0.000 1.129 11 N CA 0.366 53.483 53.050 0.110 0.000 0.931 11 N CB 1.298 39.816 38.487 0.051 0.000 1.193 11 N HN 0.496 nan 8.380 nan 0.000 0.500 12 T N -1.980 112.467 114.554 -0.179 0.000 2.855 12 T HA 0.049 4.399 4.350 -0.000 0.000 0.314 12 T C 0.072 174.648 174.700 -0.208 0.000 1.077 12 T CA -0.069 61.793 62.100 -0.398 0.000 1.095 12 T CB 0.744 69.410 68.868 -0.337 0.000 0.987 12 T HN 0.426 nan 8.240 nan 0.000 0.546 13 D N 0.673 120.946 120.400 -0.212 0.000 3.220 13 D HA 0.358 4.998 4.640 -0.000 0.000 0.309 13 D C 0.735 176.976 176.300 -0.099 0.000 1.276 13 D CA 0.630 54.566 54.000 -0.107 0.000 0.736 13 D CB 0.005 40.772 40.800 -0.055 0.000 1.304 13 D HN 1.209 nan 8.370 nan 0.000 0.582 14 G N 1.738 110.471 108.800 -0.112 0.000 2.508 14 G HA2 -0.114 3.846 3.960 -0.000 0.000 0.220 14 G HA3 -0.114 3.846 3.960 -0.000 0.000 0.220 14 G C -0.728 174.107 174.900 -0.108 0.000 1.287 14 G CA 0.078 45.125 45.100 -0.089 0.000 0.916 14 G HN 0.524 nan 8.290 nan 0.000 0.574 15 E N -2.499 117.653 120.200 -0.081 0.000 2.393 15 E HA 0.527 4.877 4.350 -0.000 0.000 0.282 15 E C -0.680 175.881 176.600 -0.064 0.000 1.096 15 E CA -0.738 55.614 56.400 -0.081 0.000 0.866 15 E CB 1.267 30.916 29.700 -0.084 0.000 1.232 15 E HN 1.889 nan 8.360 nan 0.000 0.431 16 V N -1.617 118.255 119.914 -0.070 0.000 3.126 16 V HA 0.618 4.738 4.120 -0.000 0.000 0.314 16 V C -0.747 175.299 176.094 -0.079 0.000 1.138 16 V CA -1.156 61.104 62.300 -0.066 0.000 1.034 16 V CB 1.713 33.498 31.823 -0.063 0.000 1.075 16 V HN 0.693 nan 8.190 nan 0.000 0.442 17 D N 2.170 122.529 120.400 -0.067 0.000 2.371 17 D HA 0.378 5.018 4.640 -0.000 0.000 0.256 17 D C -0.250 175.988 176.300 -0.102 0.000 1.193 17 D CA 0.184 54.142 54.000 -0.069 0.000 0.881 17 D CB 1.092 41.866 40.800 -0.043 0.000 1.143 17 D HN 0.644 nan 8.370 nan 0.000 0.473 18 L N 6.039 127.181 121.223 -0.135 0.000 2.456 18 L HA 0.259 4.599 4.340 -0.000 0.000 0.277 18 L C -2.099 174.707 176.870 -0.107 0.000 1.124 18 L CA -1.433 53.270 54.840 -0.229 0.000 0.880 18 L CB -0.050 41.845 42.059 -0.273 0.000 1.192 18 L HN 0.246 nan 8.230 nan 0.000 0.463 19 P HA -0.054 nan 4.420 nan 0.000 0.266 19 P C -0.102 177.300 177.300 0.171 0.000 1.186 19 P CA 0.026 63.183 63.100 0.094 0.000 0.767 19 P CB 0.644 32.440 31.700 0.160 0.000 0.820 20 D N 1.089 121.546 120.400 0.095 0.000 2.158 20 D HA -0.145 4.495 4.640 -0.000 0.000 0.197 20 D C 1.818 178.159 176.300 0.068 0.000 0.995 20 D CA 1.519 55.561 54.000 0.070 0.000 0.846 20 D CB -0.666 40.154 40.800 0.033 0.000 0.941 20 D HN 0.292 nan 8.370 nan 0.000 0.456 21 V N -1.092 118.847 119.914 0.041 0.000 2.453 21 V HA -0.256 3.864 4.120 -0.000 0.000 0.252 21 V C 1.993 177.995 176.094 -0.153 0.000 1.068 21 V CA 1.368 63.614 62.300 -0.091 0.000 1.070 21 V CB -1.346 30.353 31.823 -0.207 0.000 0.664 21 V HN -0.013 nan 8.190 nan 0.000 0.461 22 F N 0.983 120.901 119.950 -0.053 0.000 2.771 22 F HA 0.141 4.668 4.527 -0.000 0.000 0.299 22 F C 2.221 178.000 175.800 -0.036 0.000 1.177 22 F CA 1.172 59.139 58.000 -0.055 0.000 1.450 22 F CB -0.467 38.477 39.000 -0.093 0.000 1.114 22 F HN 0.263 nan 8.300 nan 0.000 0.587 23 E N -1.142 119.116 120.200 0.096 0.000 2.498 23 E HA 0.058 4.408 4.350 -0.000 0.000 0.203 23 E C 0.451 177.062 176.600 0.019 0.000 1.013 23 E CA -0.038 56.395 56.400 0.055 0.000 0.927 23 E CB 0.319 30.047 29.700 0.046 0.000 1.012 23 E HN 0.050 nan 8.360 nan 0.000 0.482 24 T N 4.425 118.974 114.554 -0.008 0.000 2.908 24 T HA 0.020 4.370 4.350 -0.000 0.000 0.301 24 T C -2.268 172.424 174.700 -0.014 0.000 1.019 24 T CA -0.780 61.306 62.100 -0.024 0.000 1.152 24 T CB 0.415 69.249 68.868 -0.056 0.000 0.966 24 T HN 0.048 nan 8.240 nan 0.000 0.540 25 P HA 0.096 nan 4.420 nan 0.000 0.266 25 P C -0.170 177.127 177.300 -0.006 0.000 1.215 25 P CA -0.291 62.808 63.100 -0.002 0.000 0.763 25 P CB 0.302 32.002 31.700 -0.001 0.000 0.806 26 V N 5.384 125.298 119.914 0.000 0.000 2.557 26 V HA -0.052 4.068 4.120 -0.000 0.000 0.301 26 V C 1.285 177.378 176.094 -0.001 0.000 1.026 26 V CA 0.838 63.138 62.300 -0.000 0.000 1.137 26 V CB -0.630 31.199 31.823 0.009 0.000 0.917 26 V HN 0.547 nan 8.190 nan 0.000 0.484 27 R N 3.038 123.535 120.500 -0.004 0.000 2.547 27 R HA 0.255 4.595 4.340 -0.000 0.000 0.280 27 R C 1.253 177.551 176.300 -0.002 0.000 1.630 27 R CA 0.456 56.554 56.100 -0.003 0.000 1.470 27 R CB 0.797 31.093 30.300 -0.007 0.000 1.178 27 R HN 0.865 nan 8.270 nan 0.000 0.591 28 S N 0.904 116.605 115.700 0.001 0.000 2.400 28 S HA -0.220 4.250 4.470 -0.000 0.000 0.232 28 S C 1.484 176.085 174.600 0.001 0.000 1.025 28 S CA 1.470 59.672 58.200 0.003 0.000 0.993 28 S CB -0.176 63.027 63.200 0.006 0.000 0.808 28 S HN 0.703 nan 8.310 nan 0.000 0.478 29 D N 2.144 122.545 120.400 0.000 0.000 2.144 29 D HA -0.130 4.510 4.640 -0.000 0.000 0.200 29 D C 2.058 178.358 176.300 -0.001 0.000 0.978 29 D CA 0.960 54.960 54.000 -0.000 0.000 0.833 29 D CB -0.556 40.244 40.800 -0.000 0.000 0.961 29 D HN 0.487 nan 8.370 nan 0.000 0.470 30 L N 0.075 121.297 121.223 -0.003 0.000 2.156 30 L HA 0.003 4.343 4.340 -0.000 0.000 0.208 30 L C 2.812 179.679 176.870 -0.005 0.000 1.095 30 L CA 0.432 55.269 54.840 -0.005 0.000 0.770 30 L CB -0.226 41.829 42.059 -0.007 0.000 0.914 30 L HN -0.021 nan 8.230 nan 0.000 0.439 31 I N 0.002 120.569 120.570 -0.005 0.000 2.202 31 I HA -0.179 3.991 4.170 -0.000 0.000 0.242 31 I C 2.629 178.744 176.117 -0.002 0.000 1.091 31 I CA 1.449 62.746 61.300 -0.005 0.000 1.368 31 I CB -0.801 37.197 38.000 -0.003 0.000 1.058 31 I HN 0.242 nan 8.210 nan 0.000 0.410 32 G N 0.735 109.535 108.800 -0.000 0.000 2.432 32 G HA2 -0.287 3.673 3.960 -0.000 0.000 0.219 32 G HA3 -0.287 3.673 3.960 -0.000 0.000 0.219 32 G C 1.710 176.611 174.900 0.001 0.000 1.135 32 G CA 0.797 45.897 45.100 0.001 0.000 0.767 32 G HN 0.319 nan 8.290 nan 0.000 0.550 33 K N 0.452 120.851 120.400 -0.000 0.000 2.025 33 K HA 0.133 4.453 4.320 -0.000 0.000 0.207 33 K C 2.799 179.399 176.600 -0.000 0.000 1.049 33 K CA 1.122 57.409 56.287 -0.000 0.000 0.933 33 K CB -0.299 32.201 32.500 -0.001 0.000 0.714 33 K HN 0.173 nan 8.250 nan 0.000 0.438 34 A N 0.567 123.386 122.820 -0.002 0.000 1.933 34 A HA -0.096 4.224 4.320 -0.000 0.000 0.218 34 A C 2.161 179.745 177.584 0.000 0.000 1.175 34 A CA 1.562 53.598 52.037 -0.002 0.000 0.628 34 A CB -0.464 18.534 19.000 -0.004 0.000 0.814 34 A HN 0.188 nan 8.150 nan 0.000 0.444 35 V N -0.608 119.306 119.914 0.001 0.000 2.407 35 V HA -0.160 3.960 4.120 -0.000 0.000 0.245 35 V C 2.539 178.635 176.094 0.003 0.000 1.041 35 V CA 1.892 64.194 62.300 0.002 0.000 1.040 35 V CB -0.733 31.092 31.823 0.002 0.000 0.671 35 V HN 0.533 nan 8.190 nan 0.000 0.455 36 R N 0.015 120.517 120.500 0.003 0.000 2.091 36 R HA -0.180 4.160 4.340 -0.000 0.000 0.238 36 R C 2.369 178.673 176.300 0.006 0.000 1.136 36 R CA 1.647 57.750 56.100 0.004 0.000 0.959 36 R CB -0.453 29.849 30.300 0.004 0.000 0.856 36 R HN 0.539 nan 8.270 nan 0.000 0.437 37 A N 0.479 123.302 122.820 0.004 0.000 1.873 37 A HA -0.101 4.219 4.320 -0.000 0.000 0.215 37 A C 2.290 179.877 177.584 0.006 0.000 1.186 37 A CA 1.636 53.676 52.037 0.005 0.000 0.616 37 A CB -0.662 18.340 19.000 0.003 0.000 0.823 37 A HN 0.455 nan 8.150 nan 0.000 0.442 38 A N -0.737 122.087 122.820 0.005 0.000 1.933 38 A HA -0.202 4.118 4.320 -0.000 0.000 0.218 38 A C 2.119 179.707 177.584 0.008 0.000 1.175 38 A CA 1.658 53.699 52.037 0.006 0.000 0.628 38 A CB -0.539 18.463 19.000 0.005 0.000 0.814 38 A HN 0.658 nan 8.150 nan 0.000 0.444 39 Q N -0.827 118.977 119.800 0.007 0.000 2.119 39 Q HA -0.028 4.311 4.340 -0.000 0.000 0.201 39 Q C 2.374 178.380 176.000 0.011 0.000 0.972 39 Q CA 1.235 57.042 55.803 0.008 0.000 0.847 39 Q CB -0.300 28.442 28.738 0.007 0.000 0.903 39 Q HN 0.689 nan 8.270 nan 0.000 0.433 40 A N 1.305 124.132 122.820 0.012 0.000 1.898 40 A HA -0.127 4.193 4.320 -0.000 0.000 0.214 40 A C 1.670 179.266 177.584 0.019 0.000 1.183 40 A CA 0.994 53.041 52.037 0.017 0.000 0.622 40 A CB -0.309 18.701 19.000 0.017 0.000 0.824 40 A HN 0.256 nan 8.150 nan 0.000 0.444 41 N N 0.321 119.030 118.700 0.015 0.000 2.513 41 N HA -0.156 4.584 4.740 -0.000 0.000 0.187 41 N C 1.454 176.973 175.510 0.016 0.000 1.056 41 N CA 1.472 54.531 53.050 0.014 0.000 0.907 41 N CB -0.309 38.185 38.487 0.011 0.000 0.954 41 N HN 0.810 nan 8.380 nan 0.000 0.445 42 R N -0.763 119.746 120.500 0.015 0.000 2.397 42 R HA 0.270 4.610 4.340 -0.000 0.000 0.241 42 R C -0.042 176.269 176.300 0.018 0.000 0.914 42 R CA -0.350 55.759 56.100 0.015 0.000 1.071 42 R CB 0.252 30.558 30.300 0.011 0.000 1.116 42 R HN -0.249 nan 8.270 nan 0.000 0.524 43 K N 2.348 122.763 120.400 0.024 0.000 2.298 43 K HA 0.116 4.436 4.320 -0.000 0.000 0.280 43 K C -0.395 176.233 176.600 0.047 0.000 1.032 43 K CA 0.082 56.388 56.287 0.031 0.000 0.958 43 K CB 1.028 33.553 32.500 0.041 0.000 0.978 43 K HN 0.196 nan 8.250 nan 0.000 0.472 44 Q N 1.401 121.232 119.800 0.052 0.000 2.259 44 Q HA 0.178 4.518 4.340 -0.000 0.000 0.246 44 Q C -0.572 175.512 176.000 0.141 0.000 0.920 44 Q CA -0.789 55.057 55.803 0.071 0.000 0.895 44 Q CB 1.006 29.775 28.738 0.052 0.000 1.220 44 Q HN 0.473 nan 8.270 nan 0.000 0.439 45 D N 0.992 121.464 120.400 0.121 0.000 2.399 45 D HA 0.192 4.832 4.640 -0.000 0.000 0.241 45 D C -0.686 175.746 176.300 0.220 0.000 1.133 45 D CA 0.588 54.667 54.000 0.132 0.000 0.890 45 D CB 0.468 41.299 40.800 0.051 0.000 1.201 45 D HN 0.409 nan 8.370 nan 0.000 0.432 46 Y N -1.662 118.639 120.300 0.002 0.000 2.840 46 Y HA 0.694 5.243 4.550 -0.000 0.000 0.324 46 Y C -0.360 175.541 175.900 0.001 0.000 1.378 46 Y CA -1.055 57.047 58.100 0.002 0.000 1.077 46 Y CB 1.217 39.678 38.460 0.003 0.000 1.361 46 Y HN 0.576 nan 8.280 nan 0.000 0.459 47 G N 0.479 109.291 108.800 0.020 0.000 2.329 47 G HA2 0.442 4.402 3.960 -0.000 0.000 0.308 47 G HA3 0.442 4.402 3.960 -0.000 0.000 0.308 47 G C -1.298 173.616 174.900 0.024 0.000 1.587 47 G CA -0.587 44.454 45.100 -0.097 0.000 0.978 47 G HN 1.268 nan 8.290 nan 0.000 0.685 48 S N 0.559 116.267 115.700 0.014 0.000 2.600 48 S HA 0.502 4.972 4.470 -0.000 0.000 0.265 48 S C 0.240 174.844 174.600 0.007 0.000 1.325 48 S CA -0.301 57.915 58.200 0.027 0.000 1.002 48 S CB 1.472 64.687 63.200 0.024 0.000 0.921 48 S HN 0.801 nan 8.310 nan 0.000 0.554 49 D N 0.672 121.084 120.400 0.021 0.000 2.487 49 D HA -0.021 4.619 4.640 -0.000 0.000 0.243 49 D C 1.098 177.393 176.300 -0.008 0.000 1.154 49 D CA 0.280 54.295 54.000 0.025 0.000 0.876 49 D CB 0.487 41.319 40.800 0.052 0.000 1.161 49 D HN 0.626 nan 8.370 nan 0.000 0.478 50 E N 2.827 122.998 120.200 -0.049 0.000 2.209 50 E HA -0.226 4.124 4.350 -0.000 0.000 0.196 50 E C 0.696 177.125 176.600 -0.285 0.000 0.993 50 E CA 0.967 57.256 56.400 -0.185 0.000 0.819 50 E CB 0.035 29.572 29.700 -0.272 0.000 0.745 50 E HN 0.665 nan 8.360 nan 0.000 0.477 51 Y N -0.219 120.077 120.300 -0.007 0.000 2.555 51 Y HA 0.297 4.847 4.550 -0.000 0.000 0.259 51 Y C 0.628 176.524 175.900 -0.008 0.000 1.179 51 Y CA -0.626 57.469 58.100 -0.008 0.000 1.230 51 Y CB 0.776 39.232 38.460 -0.007 0.000 1.146 51 Y HN -0.139 nan 8.280 nan 0.000 0.526 52 A N 0.486 123.367 122.820 0.102 0.000 2.522 52 A HA 0.399 4.719 4.320 -0.000 0.000 0.256 52 A C 1.538 179.152 177.584 0.050 0.000 1.086 52 A CA 0.996 53.073 52.037 0.067 0.000 0.763 52 A CB -0.833 18.190 19.000 0.039 0.000 1.024 52 A HN 0.880 nan 8.150 nan 0.000 0.502 53 G N 1.409 110.239 108.800 0.050 0.000 2.199 53 G HA2 -0.248 3.712 3.960 -0.000 0.000 0.254 53 G HA3 -0.248 3.712 3.960 -0.000 0.000 0.254 53 G C 0.658 175.584 174.900 0.043 0.000 0.982 53 G CA 0.504 45.624 45.100 0.034 0.000 0.632 53 G HN 0.782 nan 8.290 nan 0.000 0.529 54 L N -0.221 121.052 121.223 0.083 0.000 2.554 54 L HA 0.264 4.604 4.340 -0.000 0.000 0.225 54 L C 1.726 178.642 176.870 0.077 0.000 1.104 54 L CA -0.066 54.837 54.840 0.106 0.000 0.866 54 L CB 0.122 42.311 42.059 0.216 0.000 1.047 54 L HN 0.109 nan 8.230 nan 0.000 0.468 55 R N 0.496 121.026 120.500 0.050 0.000 4.154 55 R HA 0.154 4.494 4.340 -0.000 0.000 0.186 55 R C -0.260 176.035 176.300 -0.007 0.000 1.750 55 R CA 0.131 56.230 56.100 -0.001 0.000 1.431 55 R CB -0.104 30.191 30.300 -0.009 0.000 1.383 55 R HN -0.084 nan 8.270 nan 0.000 0.788 56 T N 0.225 114.774 114.554 -0.009 0.000 2.977 56 T HA 0.249 4.599 4.350 -0.000 0.000 0.345 56 T C -2.496 172.191 174.700 -0.021 0.000 1.562 56 T CA -1.157 60.935 62.100 -0.015 0.000 1.090 56 T CB 1.605 70.468 68.868 -0.009 0.000 1.383 56 T HN 0.187 nan 8.240 nan 0.000 0.484 57 P HA 0.410 nan 4.420 nan 0.000 0.259 57 P C 0.225 177.491 177.300 -0.056 0.000 1.530 57 P CA -0.207 62.870 63.100 -0.039 0.000 1.022 57 P CB -0.289 31.387 31.700 -0.039 0.000 1.514 58 A N 0.523 123.311 122.820 -0.053 0.000 2.587 58 A HA 0.008 4.328 4.320 -0.000 0.000 0.235 58 A C 0.314 177.834 177.584 -0.106 0.000 1.044 58 A CA 0.704 52.695 52.037 -0.077 0.000 0.754 58 A CB -0.083 18.886 19.000 -0.051 0.000 0.968 58 A HN 0.323 nan 8.150 nan 0.000 0.509 59 E N 0.546 120.638 120.200 -0.179 0.000 2.369 59 E HA 0.488 4.838 4.350 -0.000 0.000 0.270 59 E C -0.944 175.479 176.600 -0.295 0.000 0.909 59 E CA -0.565 55.709 56.400 -0.210 0.000 0.775 59 E CB 2.022 31.583 29.700 -0.230 0.000 1.270 59 E HN 0.640 nan 8.360 nan 0.000 0.445 60 S N 1.646 117.216 115.700 -0.217 0.000 2.480 60 S HA 0.238 4.708 4.470 -0.000 0.000 0.286 60 S C 0.364 174.840 174.600 -0.206 0.000 1.180 60 S CA -0.408 57.691 58.200 -0.167 0.000 1.075 60 S CB 0.222 63.388 63.200 -0.057 0.000 0.996 60 S HN 0.503 nan 8.310 nan 0.000 0.487 61 F N 4.092 124.016 119.950 -0.043 0.000 2.546 61 F HA 0.192 4.719 4.527 -0.000 0.000 0.298 61 F C 1.940 177.667 175.800 -0.121 0.000 1.120 61 F CA 0.882 58.848 58.000 -0.057 0.000 1.456 61 F CB -0.460 38.525 39.000 -0.024 0.000 1.088 61 F HN 0.984 nan 8.300 nan 0.000 0.572 62 G N -0.097 108.647 108.800 -0.093 0.000 2.593 62 G HA2 -0.240 3.720 3.960 -0.000 0.000 0.237 62 G HA3 -0.240 3.720 3.960 -0.000 0.000 0.237 62 G C -0.188 174.523 174.900 -0.315 0.000 1.312 62 G CA -0.493 44.339 45.100 -0.447 0.000 0.896 62 G HN 0.183 nan 8.290 nan 0.000 0.574 63 S N 0.209 115.793 115.700 -0.194 0.000 2.592 63 S HA 0.603 5.073 4.470 -0.000 0.000 0.271 63 S C 1.317 175.956 174.600 0.065 0.000 1.326 63 S CA 1.293 59.572 58.200 0.130 0.000 1.024 63 S CB 1.184 64.488 63.200 0.173 0.000 0.921 63 S HN 2.477 nan 8.310 nan 0.000 0.527 64 G N 1.745 110.588 108.800 0.071 0.000 2.905 64 G HA2 -0.160 3.800 3.960 -0.000 0.000 0.196 64 G HA3 -0.160 3.800 3.960 -0.000 0.000 0.196 64 G C 0.417 175.319 174.900 0.003 0.000 1.044 64 G CA -0.193 44.924 45.100 0.028 0.000 0.778 64 G HN 0.671 nan 8.290 nan 0.000 0.474 65 R N 1.120 121.618 120.500 -0.003 0.000 2.552 65 R HA 0.522 4.862 4.340 -0.000 0.000 0.314 65 R C 1.336 177.626 176.300 -0.015 0.000 1.041 65 R CA 0.480 56.554 56.100 -0.044 0.000 1.076 65 R CB 0.218 30.438 30.300 -0.134 0.000 1.290 65 R HN 1.413 nan 8.270 nan 0.000 0.563 66 G N 1.209 110.018 108.800 0.016 0.000 2.305 66 G HA2 -0.318 3.642 3.960 -0.000 0.000 0.287 66 G HA3 -0.318 3.642 3.960 -0.000 0.000 0.287 66 G C -0.432 174.483 174.900 0.026 0.000 1.036 66 G CA 0.360 45.470 45.100 0.018 0.000 0.887 66 G HN 0.535 nan 8.290 nan 0.000 0.505 67 Q N -1.157 118.678 119.800 0.058 0.000 2.389 67 Q HA 0.687 5.027 4.340 -0.000 0.000 0.277 67 Q C 0.247 176.316 176.000 0.116 0.000 1.082 67 Q CA -0.498 55.348 55.803 0.072 0.000 0.810 67 Q CB 2.089 30.871 28.738 0.074 0.000 1.374 67 Q HN 0.865 nan 8.270 nan 0.000 0.422 68 A N 1.024 123.887 122.820 0.071 0.000 2.531 68 A HA 0.028 4.348 4.320 -0.000 0.000 0.236 68 A C -0.619 177.069 177.584 0.173 0.000 1.062 68 A CA 0.225 52.287 52.037 0.042 0.000 0.760 68 A CB -0.203 18.807 19.000 0.017 0.000 0.995 68 A HN 0.759 nan 8.150 nan 0.000 0.501 69 H N 1.189 120.285 119.070 0.042 0.000 3.392 69 H HA 0.311 4.867 4.556 -0.000 0.000 0.253 69 H C -0.643 174.704 175.328 0.032 0.000 1.682 69 H CA -0.524 55.551 56.048 0.045 0.000 1.535 69 H CB -0.316 29.465 29.762 0.032 0.000 1.823 69 H HN 0.304 nan 8.280 nan 0.000 0.576 70 V N 4.019 124.025 119.914 0.152 0.000 2.495 70 V HA 0.204 4.324 4.120 -0.000 0.000 0.298 70 V C -2.088 174.037 176.094 0.052 0.000 1.031 70 V CA -2.425 59.925 62.300 0.084 0.000 0.871 70 V CB 1.936 33.801 31.823 0.070 0.000 0.988 70 V HN 0.461 nan 8.190 nan 0.000 0.432 71 P HA 0.244 nan 4.420 nan 0.000 0.267 71 P C -0.706 176.574 177.300 -0.032 0.000 1.205 71 P CA 0.147 63.223 63.100 -0.039 0.000 0.765 71 P CB 0.397 32.077 31.700 -0.033 0.000 0.828 72 K N 2.418 122.768 120.400 -0.083 0.000 2.443 72 K HA 0.624 4.944 4.320 -0.000 0.000 0.251 72 K C -0.896 175.663 176.600 -0.068 0.000 0.972 72 K CA -0.904 55.364 56.287 -0.031 0.000 0.833 72 K CB 2.137 34.684 32.500 0.079 0.000 1.317 72 K HN 0.188 nan 8.250 nan 0.000 0.441 73 Q N 1.492 121.287 119.800 -0.009 0.000 2.263 73 Q HA 0.187 4.527 4.340 -0.000 0.000 0.266 73 Q C -1.674 174.342 176.000 0.028 0.000 1.002 73 Q CA -0.100 55.697 55.803 -0.009 0.000 0.790 73 Q CB 1.018 29.746 28.738 -0.017 0.000 1.272 73 Q HN 0.586 nan 8.270 nan 0.000 0.435 74 D N 3.650 124.077 120.400 0.045 0.000 2.723 74 D HA -0.194 4.446 4.640 -0.000 0.000 0.236 74 D C 0.619 176.960 176.300 0.069 0.000 1.138 74 D CA 1.911 55.944 54.000 0.054 0.000 0.676 74 D CB -1.290 39.529 40.800 0.032 0.000 1.069 74 D HN 1.154 nan 8.370 nan 0.000 0.430 75 G N -0.539 108.328 108.800 0.112 0.000 2.168 75 G HA2 -0.398 3.562 3.960 -0.000 0.000 0.263 75 G HA3 -0.398 3.562 3.960 -0.000 0.000 0.263 75 G C 0.359 175.310 174.900 0.085 0.000 0.977 75 G CA 0.642 45.811 45.100 0.115 0.000 0.659 75 G HN 0.574 nan 8.290 nan 0.000 0.533 76 R N 0.275 120.815 120.500 0.067 0.000 2.494 76 R HA 0.687 5.027 4.340 -0.000 0.000 0.305 76 R C 0.631 176.956 176.300 0.042 0.000 0.959 76 R CA 0.102 56.230 56.100 0.047 0.000 0.864 76 R CB 1.252 31.571 30.300 0.032 0.000 1.159 76 R HN 0.525 nan 8.270 nan 0.000 0.446 77 A N 3.305 126.150 122.820 0.041 0.000 2.445 77 A HA 0.425 4.745 4.320 -0.000 0.000 0.242 77 A C -0.117 177.478 177.584 0.019 0.000 1.075 77 A CA 0.281 52.338 52.037 0.033 0.000 0.777 77 A CB 0.450 19.471 19.000 0.035 0.000 1.013 77 A HN 0.801 nan 8.150 nan 0.000 0.493 78 R N -0.791 119.715 120.500 0.010 0.000 2.747 78 R HA 0.583 4.923 4.340 -0.000 0.000 0.272 78 R C 0.846 177.146 176.300 0.001 0.000 1.032 78 R CA -0.162 55.940 56.100 0.005 0.000 0.896 78 R CB 0.980 31.280 30.300 0.001 0.000 1.253 78 R HN 0.981 nan 8.270 nan 0.000 0.461 79 R N -0.613 119.888 120.500 0.002 0.000 1.207 79 R HA -0.226 4.114 4.340 -0.000 0.000 0.017 79 R C -0.198 176.099 176.300 -0.005 0.000 0.961 79 R CA 2.011 58.111 56.100 0.001 0.000 1.977 79 R CB -1.901 28.399 30.300 -0.001 0.000 0.138 79 R HN 0.449 nan 8.270 nan 0.000 0.729 80 V N 0.017 119.927 119.914 -0.006 0.000 2.752 80 V HA 0.014 4.134 4.120 -0.000 0.000 0.306 80 V C -1.460 174.626 176.094 -0.014 0.000 1.099 80 V CA 0.066 62.360 62.300 -0.011 0.000 1.240 80 V CB 0.511 32.332 31.823 -0.003 0.000 0.887 80 V HN 0.367 nan 8.190 nan 0.000 0.499 81 P HA -0.225 nan 4.420 nan 0.000 0.218 81 P C 1.581 178.871 177.300 -0.016 0.000 1.150 81 P CA 1.986 65.067 63.100 -0.032 0.000 0.841 81 P CB -0.024 31.643 31.700 -0.056 0.000 0.784 82 Q N -1.079 118.715 119.800 -0.009 0.000 2.403 82 Q HA 0.140 4.480 4.340 -0.000 0.000 0.203 82 Q C 0.352 176.354 176.000 0.003 0.000 0.932 82 Q CA 0.285 56.087 55.803 -0.002 0.000 0.945 82 Q CB -0.154 28.584 28.738 0.001 0.000 1.045 82 Q HN 0.047 nan 8.270 nan 0.000 0.511 83 A N 1.078 123.900 122.820 0.003 0.000 2.301 83 A HA 0.527 4.847 4.320 -0.000 0.000 0.312 83 A C -0.143 177.446 177.584 0.007 0.000 1.182 83 A CA -0.638 51.403 52.037 0.008 0.000 0.826 83 A CB 1.197 20.203 19.000 0.010 0.000 1.134 83 A HN 0.113 nan 8.150 nan 0.000 0.501 84 V N 4.061 123.981 119.914 0.010 0.000 2.617 84 V HA 0.087 4.207 4.120 -0.000 0.000 0.304 84 V C 0.631 176.731 176.094 0.010 0.000 1.040 84 V CA 0.530 62.836 62.300 0.010 0.000 1.149 84 V CB 0.234 32.063 31.823 0.011 0.000 0.914 84 V HN 1.033 nan 8.190 nan 0.000 0.487 85 K N 1.087 121.493 120.400 0.009 0.000 3.512 85 K HA -0.140 4.180 4.320 -0.000 0.000 0.309 85 K C 0.571 177.177 176.600 0.009 0.000 1.350 85 K CA 1.085 57.379 56.287 0.010 0.000 0.960 85 K CB -1.892 30.615 32.500 0.011 0.000 1.290 85 K HN 1.035 nan 8.250 nan 0.000 0.454 86 G N 1.153 109.956 108.800 0.006 0.000 2.580 86 G HA2 0.408 4.368 3.960 -0.000 0.000 0.278 86 G HA3 0.408 4.368 3.960 -0.000 0.000 0.278 86 G C 0.292 175.191 174.900 -0.001 0.000 1.212 86 G CA -0.321 44.780 45.100 0.002 0.000 0.939 86 G HN 0.328 nan 8.290 nan 0.000 0.513 87 R N -1.209 119.286 120.500 -0.008 0.000 2.774 87 R HA 0.404 4.744 4.340 -0.000 0.000 0.269 87 R C -0.022 176.261 176.300 -0.029 0.000 1.068 87 R CA -0.295 55.795 56.100 -0.016 0.000 1.180 87 R CB 0.355 30.638 30.300 -0.028 0.000 1.077 87 R HN 0.276 nan 8.270 nan 0.000 0.513 88 S N 0.177 115.858 115.700 -0.032 0.000 2.439 88 S HA 0.311 4.781 4.470 -0.000 0.000 0.282 88 S C 1.147 175.701 174.600 -0.077 0.000 1.170 88 S CA -0.042 58.137 58.200 -0.034 0.000 1.054 88 S CB 1.063 64.255 63.200 -0.013 0.000 0.956 88 S HN 0.698 nan 8.310 nan 0.000 0.490 89 A N 4.712 127.465 122.820 -0.113 0.000 1.859 89 A HA -0.085 4.235 4.320 -0.000 0.000 0.217 89 A C 0.845 178.176 177.584 -0.421 0.000 1.198 89 A CA 1.430 53.306 52.037 -0.270 0.000 0.629 89 A CB -0.409 18.424 19.000 -0.279 0.000 0.830 89 A HN 0.903 nan 8.150 nan 0.000 0.446 90 H N -0.724 118.335 119.070 -0.019 0.000 2.429 90 H HA 0.318 4.874 4.556 -0.000 0.000 0.231 90 H C -2.526 172.785 175.328 -0.028 0.000 1.416 90 H CA -1.699 54.334 56.048 -0.026 0.000 1.443 90 H CB 0.073 29.822 29.762 -0.021 0.000 1.591 90 H HN 0.491 nan 8.280 nan 0.000 0.507 91 P HA 0.292 nan 4.420 nan 0.000 0.277 91 P C -2.730 174.553 177.300 -0.029 0.000 1.271 91 P CA -1.648 61.459 63.100 0.011 0.000 0.795 91 P CB 0.607 32.301 31.700 -0.010 0.000 1.101 92 P HA 0.214 nan 4.420 nan 0.000 0.268 92 P C -0.560 176.599 177.300 -0.236 0.000 1.204 92 P CA 0.347 63.308 63.100 -0.232 0.000 0.768 92 P CB 0.303 31.789 31.700 -0.357 0.000 0.842 93 K N 1.452 121.701 120.400 -0.253 0.000 2.270 93 K HA 0.307 4.627 4.320 -0.000 0.000 0.255 93 K C 0.984 177.467 176.600 -0.195 0.000 0.936 93 K CA -0.591 55.590 56.287 -0.177 0.000 0.809 93 K CB 1.392 33.826 32.500 -0.110 0.000 1.131 93 K HN 0.206 nan 8.250 nan 0.000 0.427 94 T N 1.870 116.343 114.554 -0.134 0.000 2.788 94 T HA -0.119 4.231 4.350 -0.000 0.000 0.268 94 T C 0.956 175.614 174.700 -0.069 0.000 1.044 94 T CA 1.632 63.676 62.100 -0.093 0.000 1.139 94 T CB -0.042 68.798 68.868 -0.047 0.000 0.867 94 T HN 0.568 nan 8.240 nan 0.000 0.454 95 E N 1.283 121.445 120.200 -0.063 0.000 2.273 95 E HA -0.050 4.300 4.350 -0.000 0.000 0.198 95 E C 0.990 177.562 176.600 -0.046 0.000 1.002 95 E CA 0.615 56.987 56.400 -0.046 0.000 0.828 95 E CB -0.182 29.492 29.700 -0.044 0.000 0.747 95 E HN 0.438 nan 8.360 nan 0.000 0.491 96 K N 1.838 122.199 120.400 -0.065 0.000 2.448 96 K HA -0.056 4.264 4.320 -0.000 0.000 0.278 96 K C -0.458 176.120 176.600 -0.036 0.000 1.009 96 K CA -0.146 56.106 56.287 -0.058 0.000 0.995 96 K CB 0.476 32.924 32.500 -0.087 0.000 0.917 96 K HN -0.154 nan 8.250 nan 0.000 0.481 97 D N 3.947 124.333 120.400 -0.024 0.000 2.339 97 D HA 0.094 4.734 4.640 -0.000 0.000 0.241 97 D C -0.143 176.155 176.300 -0.003 0.000 1.183 97 D CA -0.067 53.927 54.000 -0.010 0.000 0.859 97 D CB 0.678 41.473 40.800 -0.009 0.000 1.067 97 D HN 0.512 nan 8.370 nan 0.000 0.484 98 R N 1.557 122.062 120.500 0.009 0.000 2.466 98 R HA 0.137 4.477 4.340 -0.000 0.000 0.279 98 R C 0.560 176.873 176.300 0.022 0.000 0.976 98 R CA -0.358 55.755 56.100 0.023 0.000 1.081 98 R CB 0.405 30.734 30.300 0.049 0.000 1.215 98 R HN 0.334 nan 8.270 nan 0.000 0.546 99 S N -0.071 115.637 115.700 0.014 0.000 2.651 99 S HA 0.587 5.057 4.470 -0.000 0.000 0.291 99 S C -0.175 174.430 174.600 0.008 0.000 1.141 99 S CA -0.794 57.414 58.200 0.012 0.000 1.027 99 S CB 1.399 64.605 63.200 0.010 0.000 1.043 99 S HN 0.074 nan 8.310 nan 0.000 0.530 100 L N 1.516 122.744 121.223 0.008 0.000 2.365 100 L HA 0.561 4.901 4.340 -0.000 0.000 0.273 100 L C -0.917 175.955 176.870 0.004 0.000 1.000 100 L CA -0.872 53.971 54.840 0.005 0.000 0.819 100 L CB 1.945 44.008 42.059 0.006 0.000 1.284 100 L HN 0.634 nan 8.230 nan 0.000 0.418 101 D N 1.936 122.337 120.400 0.002 0.000 2.294 101 D HA 0.698 5.338 4.640 -0.000 0.000 0.250 101 D C -1.077 175.224 176.300 0.001 0.000 1.058 101 D CA -0.032 53.969 54.000 0.001 0.000 0.950 101 D CB 1.831 42.631 40.800 0.000 0.000 1.158 101 D HN 0.062 nan 8.370 nan 0.000 0.453 102 L N 2.058 123.282 121.223 0.000 0.000 2.543 102 L HA 0.335 4.675 4.340 -0.000 0.000 0.265 102 L C -1.426 175.443 176.870 -0.001 0.000 0.945 102 L CA -0.673 54.167 54.840 -0.001 0.000 0.869 102 L CB 1.731 43.790 42.059 -0.001 0.000 1.294 102 L HN 0.225 nan 8.230 nan 0.000 0.405 103 N N 2.905 121.604 118.700 -0.002 0.000 2.458 103 N HA 0.057 4.797 4.740 -0.000 0.000 0.258 103 N C 0.622 176.130 175.510 -0.003 0.000 1.219 103 N CA -0.027 53.021 53.050 -0.002 0.000 0.902 103 N CB 0.762 39.248 38.487 -0.003 0.000 1.076 103 N HN 0.569 nan 8.380 nan 0.000 0.455 104 D N 2.095 122.493 120.400 -0.002 0.000 2.133 104 D HA -0.169 4.471 4.640 -0.000 0.000 0.195 104 D C 1.178 177.475 176.300 -0.005 0.000 0.997 104 D CA 1.425 55.423 54.000 -0.003 0.000 0.840 104 D CB 0.281 41.080 40.800 -0.002 0.000 0.947 104 D HN 0.516 nan 8.370 nan 0.000 0.452 105 K N 0.626 121.023 120.400 -0.005 0.000 2.057 105 K HA -0.139 4.181 4.320 -0.000 0.000 0.207 105 K C 2.139 178.735 176.600 -0.008 0.000 1.049 105 K CA 0.806 57.090 56.287 -0.006 0.000 0.931 105 K CB -0.079 32.417 32.500 -0.005 0.000 0.714 105 K HN 0.135 nan 8.250 nan 0.000 0.440 106 E N 0.734 120.931 120.200 -0.006 0.000 2.106 106 E HA -0.182 4.168 4.350 -0.000 0.000 0.192 106 E C 2.181 178.776 176.600 -0.008 0.000 0.984 106 E CA 0.840 57.236 56.400 -0.007 0.000 0.806 106 E CB 0.183 29.880 29.700 -0.005 0.000 0.750 106 E HN 0.146 nan 8.360 nan 0.000 0.458 107 R N 0.218 120.714 120.500 -0.007 0.000 2.075 107 R HA -0.098 4.242 4.340 -0.000 0.000 0.226 107 R C 2.196 178.489 176.300 -0.011 0.000 1.114 107 R CA 1.295 57.391 56.100 -0.008 0.000 0.972 107 R CB 0.004 30.301 30.300 -0.005 0.000 0.869 107 R HN 0.172 nan 8.270 nan 0.000 0.437 108 Q N 0.358 120.152 119.800 -0.011 0.000 2.226 108 Q HA -0.168 4.172 4.340 -0.000 0.000 0.204 108 Q C 1.979 177.966 176.000 -0.022 0.000 0.975 108 Q CA 1.206 56.999 55.803 -0.015 0.000 0.866 108 Q CB -0.038 28.692 28.738 -0.013 0.000 0.915 108 Q HN 0.209 nan 8.270 nan 0.000 0.440 109 L N 0.082 121.293 121.223 -0.020 0.000 2.109 109 L HA -0.031 4.309 4.340 -0.000 0.000 0.207 109 L C 2.017 178.870 176.870 -0.028 0.000 1.086 109 L CA 1.918 56.744 54.840 -0.024 0.000 0.760 109 L CB -0.733 41.316 42.059 -0.017 0.000 0.910 109 L HN 0.098 nan 8.230 nan 0.000 0.437 110 A N -1.092 121.715 122.820 -0.022 0.000 1.930 110 A HA -0.097 4.223 4.320 -0.000 0.000 0.217 110 A C 2.222 179.788 177.584 -0.030 0.000 1.175 110 A CA 1.723 53.747 52.037 -0.022 0.000 0.627 110 A CB -0.991 18.001 19.000 -0.014 0.000 0.815 110 A HN 0.296 nan 8.150 nan 0.000 0.443 111 V N 0.194 120.090 119.914 -0.031 0.000 2.255 111 V HA -0.318 3.802 4.120 -0.000 0.000 0.247 111 V C 2.635 178.689 176.094 -0.067 0.000 1.051 111 V CA 2.406 64.683 62.300 -0.038 0.000 1.018 111 V CB -0.895 30.909 31.823 -0.031 0.000 0.641 111 V HN 0.548 nan 8.190 nan 0.000 0.445 112 R N -0.071 120.383 120.500 -0.077 0.000 2.081 112 R HA -0.138 4.202 4.340 -0.000 0.000 0.235 112 R C 2.675 178.898 176.300 -0.128 0.000 1.131 112 R CA 1.605 57.634 56.100 -0.119 0.000 0.960 112 R CB -0.625 29.620 30.300 -0.092 0.000 0.856 112 R HN 0.468 nan 8.270 nan 0.000 0.436 113 S N 0.331 115.984 115.700 -0.078 0.000 2.382 113 S HA -0.105 4.365 4.470 -0.000 0.000 0.228 113 S C 2.016 176.581 174.600 -0.059 0.000 1.027 113 S CA 1.142 59.306 58.200 -0.061 0.000 0.991 113 S CB -0.101 63.078 63.200 -0.035 0.000 0.823 113 S HN 0.449 nan 8.310 nan 0.000 0.469 114 A N 1.064 123.851 122.820 -0.054 0.000 1.930 114 A HA 0.063 4.383 4.320 -0.000 0.000 0.217 114 A C 2.063 179.617 177.584 -0.050 0.000 1.175 114 A CA 1.250 53.265 52.037 -0.036 0.000 0.627 114 A CB -0.735 18.251 19.000 -0.024 0.000 0.815 114 A HN 0.511 nan 8.150 nan 0.000 0.443 115 L N -0.167 120.985 121.223 -0.118 0.000 2.017 115 L HA -0.089 4.251 4.340 -0.000 0.000 0.208 115 L C 2.824 179.518 176.870 -0.294 0.000 1.073 115 L CA 2.069 56.774 54.840 -0.224 0.000 0.745 115 L CB -1.037 40.770 42.059 -0.419 0.000 0.894 115 L HN 0.376 nan 8.230 nan 0.000 0.432 116 A N -0.863 121.795 122.820 -0.271 0.000 1.933 116 A HA -0.142 4.178 4.320 -0.000 0.000 0.218 116 A C 2.399 180.002 177.584 0.032 0.000 1.175 116 A CA 1.710 53.680 52.037 -0.112 0.000 0.628 116 A CB -1.022 17.929 19.000 -0.082 0.000 0.814 116 A HN 0.494 nan 8.150 nan 0.000 0.444 117 A N -0.977 121.849 122.820 0.011 0.000 2.070 117 A HA -0.065 4.255 4.320 -0.000 0.000 0.220 117 A C 2.165 179.788 177.584 0.065 0.000 1.159 117 A CA 2.099 54.158 52.037 0.037 0.000 0.656 117 A CB -1.104 17.909 19.000 0.022 0.000 0.800 117 A HN 0.444 nan 8.150 nan 0.000 0.453 118 T N 0.111 114.728 114.554 0.104 0.000 2.867 118 T HA 0.037 4.387 4.350 -0.000 0.000 0.268 118 T C 1.906 176.685 174.700 0.130 0.000 1.057 118 T CA 1.242 63.424 62.100 0.136 0.000 1.136 118 T CB -0.241 68.805 68.868 0.295 0.000 0.874 118 T HN 0.575 nan 8.240 nan 0.000 0.466 119 A N 0.994 123.929 122.820 0.193 0.000 2.238 119 A HA 0.090 4.410 4.320 -0.000 0.000 0.208 119 A C 0.857 178.481 177.584 0.067 0.000 1.177 119 A CA 0.124 52.230 52.037 0.116 0.000 0.804 119 A CB -0.051 19.053 19.000 0.174 0.000 0.823 119 A HN 0.287 nan 8.150 nan 0.000 0.482 120 D N -0.042 120.398 120.400 0.067 0.000 2.454 120 D HA 0.544 5.184 4.640 -0.000 0.000 0.225 120 D C 1.099 177.444 176.300 0.075 0.000 1.081 120 D CA 0.327 54.365 54.000 0.063 0.000 0.864 120 D CB 1.292 42.127 40.800 0.059 0.000 1.040 120 D HN 0.059 nan 8.370 nan 0.000 0.517 121 A N 4.126 127.006 122.820 0.099 0.000 1.986 121 A HA -0.198 4.122 4.320 -0.000 0.000 0.220 121 A C 1.653 179.374 177.584 0.229 0.000 1.171 121 A CA 1.363 53.515 52.037 0.192 0.000 0.640 121 A CB -0.064 19.065 19.000 0.215 0.000 0.811 121 A HN 0.605 nan 8.150 nan 0.000 0.451 122 D N -0.270 120.212 120.400 0.137 0.000 2.123 122 D HA -0.075 4.565 4.640 -0.000 0.000 0.200 122 D C 2.009 178.379 176.300 0.117 0.000 0.976 122 D CA 0.866 54.934 54.000 0.114 0.000 0.831 122 D CB -0.258 40.584 40.800 0.070 0.000 0.974 122 D HN 0.433 nan 8.370 nan 0.000 0.469 123 L N 0.999 122.280 121.223 0.097 0.000 2.012 123 L HA -0.173 4.167 4.340 -0.000 0.000 0.210 123 L C 2.595 179.531 176.870 0.110 0.000 1.073 123 L CA 0.834 55.725 54.840 0.084 0.000 0.748 123 L CB -0.177 41.921 42.059 0.064 0.000 0.891 123 L HN -0.084 nan 8.230 nan 0.000 0.431 124 V N -0.195 119.787 119.914 0.114 0.000 2.392 124 V HA -0.308 3.812 4.120 -0.000 0.000 0.249 124 V C 2.585 178.835 176.094 0.260 0.000 1.059 124 V CA 1.827 64.192 62.300 0.108 0.000 1.051 124 V CB -0.896 30.864 31.823 -0.105 0.000 0.658 124 V HN 0.535 nan 8.190 nan 0.000 0.455 125 A N -0.728 122.304 122.820 0.354 0.000 2.016 125 A HA -0.140 4.180 4.320 -0.000 0.000 0.217 125 A C 1.954 179.653 177.584 0.191 0.000 1.162 125 A CA 1.375 53.648 52.037 0.392 0.000 0.662 125 A CB -0.385 18.787 19.000 0.287 0.000 0.812 125 A HN 0.503 nan 8.150 nan 0.000 0.450 126 D N -0.364 120.118 120.400 0.137 0.000 2.149 126 D HA -0.113 4.527 4.640 -0.000 0.000 0.201 126 D C 1.990 178.324 176.300 0.057 0.000 0.972 126 D CA 0.859 54.906 54.000 0.078 0.000 0.835 126 D CB -0.299 40.538 40.800 0.062 0.000 0.966 126 D HN 0.447 nan 8.370 nan 0.000 0.476 127 R N -0.312 120.232 120.500 0.074 0.000 2.249 127 R HA -0.109 4.231 4.340 -0.000 0.000 0.230 127 R C 1.187 177.442 176.300 -0.075 0.000 1.121 127 R CA 1.391 57.502 56.100 0.019 0.000 0.997 127 R CB 0.092 30.437 30.300 0.075 0.000 0.867 127 R HN 0.316 nan 8.270 nan 0.000 0.465 128 G N -1.244 107.538 108.800 -0.030 0.000 2.380 128 G HA2 -0.213 3.747 3.960 -0.000 0.000 0.197 128 G HA3 -0.213 3.747 3.960 -0.000 0.000 0.197 128 G C -0.442 174.435 174.900 -0.038 0.000 1.001 128 G CA -0.012 45.046 45.100 -0.071 0.000 0.668 128 G HN 0.518 nan 8.290 nan 0.000 0.483 129 H N 1.887 121.007 119.070 0.084 0.000 3.064 129 H HA 0.370 4.926 4.556 -0.000 0.000 0.329 129 H C 0.051 175.538 175.328 0.265 0.000 1.020 129 H CA 0.766 56.881 56.048 0.111 0.000 1.402 129 H CB 0.629 30.392 29.762 0.001 0.000 1.379 129 H HN 0.080 nan 8.280 nan 0.000 0.594 130 E N 4.529 124.925 120.200 0.327 0.000 2.081 130 E HA 0.207 4.557 4.350 -0.000 0.000 0.276 130 E C -0.779 176.024 176.600 0.339 0.000 0.950 130 E CA -0.312 56.239 56.400 0.253 0.000 0.776 130 E CB 0.563 30.327 29.700 0.108 0.000 1.094 130 E HN 0.517 nan 8.360 nan 0.000 0.402 131 F N -0.385 119.578 119.950 0.022 0.000 2.789 131 F HA 0.556 5.083 4.527 -0.000 0.000 0.319 131 F C -0.851 174.951 175.800 0.002 0.000 1.168 131 F CA -1.086 56.916 58.000 0.004 0.000 0.934 131 F CB 1.742 40.731 39.000 -0.018 0.000 1.375 131 F HN -0.108 nan 8.300 nan 0.000 0.480 132 D N 1.847 122.209 120.400 -0.064 0.000 2.405 132 D HA 0.383 5.023 4.640 -0.000 0.000 0.264 132 D C -0.931 175.352 176.300 -0.028 0.000 1.240 132 D CA -0.200 53.704 54.000 -0.160 0.000 0.893 132 D CB 1.539 42.299 40.800 -0.066 0.000 1.198 132 D HN 0.527 nan 8.370 nan 0.000 0.514 133 R N 0.242 120.728 120.500 -0.024 0.000 2.733 133 R HA 0.265 4.605 4.340 -0.000 0.000 0.272 133 R C -0.300 176.067 176.300 0.111 0.000 1.029 133 R CA -0.634 55.535 56.100 0.114 0.000 0.888 133 R CB 1.842 32.285 30.300 0.238 0.000 1.251 133 R HN -0.020 nan 8.270 nan 0.000 0.464 134 D N 0.414 120.875 120.400 0.103 0.000 2.716 134 D HA 0.037 4.677 4.640 -0.000 0.000 0.273 134 D C -0.432 175.928 176.300 0.100 0.000 1.024 134 D CA 0.664 54.716 54.000 0.086 0.000 0.944 134 D CB 0.537 41.368 40.800 0.051 0.000 1.186 134 D HN 0.384 nan 8.370 nan 0.000 0.485 135 E N 0.892 121.144 120.200 0.088 0.000 2.354 135 E HA 0.440 4.790 4.350 -0.000 0.000 0.269 135 E C -0.639 175.987 176.600 0.044 0.000 1.036 135 E CA -0.139 56.297 56.400 0.060 0.000 0.876 135 E CB 2.423 32.169 29.700 0.076 0.000 1.009 135 E HN -0.223 nan 8.360 nan 0.000 0.416 136 V N 3.901 123.815 119.914 -0.000 0.000 2.971 136 V HA 0.247 4.367 4.120 -0.000 0.000 0.281 136 V C -2.463 173.592 176.094 -0.065 0.000 1.470 136 V CA -1.622 60.649 62.300 -0.048 0.000 0.966 136 V CB 2.430 34.213 31.823 -0.067 0.000 1.156 136 V HN 0.618 nan 8.190 nan 0.000 0.441 137 P HA 0.175 nan 4.420 nan 0.000 0.271 137 P C -0.541 176.724 177.300 -0.058 0.000 1.233 137 P CA 0.074 63.157 63.100 -0.029 0.000 0.789 137 P CB 0.827 32.619 31.700 0.153 0.000 0.951 138 V N 1.964 121.838 119.914 -0.067 0.000 2.389 138 V HA 0.073 4.193 4.120 -0.000 0.000 0.264 138 V C 0.737 176.812 176.094 -0.031 0.000 1.049 138 V CA -0.320 61.919 62.300 -0.103 0.000 0.932 138 V CB 0.804 32.503 31.823 -0.206 0.000 1.011 138 V HN 0.235 nan 8.190 nan 0.000 0.475 139 V N 6.440 126.368 119.914 0.023 0.000 2.509 139 V HA 0.509 4.629 4.120 -0.000 0.000 0.284 139 V C 0.132 176.283 176.094 0.094 0.000 1.047 139 V CA -0.167 62.163 62.300 0.051 0.000 0.952 139 V CB 1.810 33.638 31.823 0.009 0.000 0.988 139 V HN 0.623 nan 8.190 nan 0.000 0.469 140 V N 3.082 123.020 119.914 0.041 0.000 3.040 140 V HA 0.525 4.645 4.120 -0.000 0.000 0.312 140 V C 0.136 176.274 176.094 0.074 0.000 1.115 140 V CA -0.669 61.660 62.300 0.048 0.000 0.998 140 V CB 2.656 34.416 31.823 -0.104 0.000 1.042 140 V HN 0.972 nan 8.190 nan 0.000 0.433 141 S N 0.399 116.163 115.700 0.107 0.000 2.579 141 S HA 0.086 4.556 4.470 -0.000 0.000 0.275 141 S C 0.596 175.282 174.600 0.144 0.000 1.345 141 S CA -0.121 58.142 58.200 0.106 0.000 1.031 141 S CB 0.663 63.922 63.200 0.098 0.000 0.892 141 S HN 0.705 nan 8.310 nan 0.000 0.529 142 D N 0.948 121.419 120.400 0.119 0.000 2.265 142 D HA -0.062 4.578 4.640 -0.000 0.000 0.208 142 D C 0.820 177.209 176.300 0.148 0.000 0.977 142 D CA 1.055 55.135 54.000 0.133 0.000 0.871 142 D CB -0.355 40.500 40.800 0.092 0.000 0.925 142 D HN 0.624 nan 8.370 nan 0.000 0.485 143 D N -0.675 119.805 120.400 0.133 0.000 2.403 143 D HA -0.121 4.519 4.640 -0.000 0.000 0.227 143 D C 1.450 177.833 176.300 0.140 0.000 0.995 143 D CA 0.066 54.131 54.000 0.109 0.000 0.928 143 D CB -0.302 40.549 40.800 0.086 0.000 0.887 143 D HN 0.263 nan 8.370 nan 0.000 0.529 144 F N 1.651 121.627 119.950 0.044 0.000 2.259 144 F HA -0.052 4.475 4.527 -0.000 0.000 0.298 144 F C 1.846 177.661 175.800 0.025 0.000 1.088 144 F CA 1.008 59.035 58.000 0.044 0.000 1.358 144 F CB 0.151 39.195 39.000 0.073 0.000 1.040 144 F HN -0.123 nan 8.300 nan 0.000 0.505 145 E N -0.259 119.991 120.200 0.084 0.000 2.472 145 E HA -0.171 4.178 4.350 -0.000 0.000 0.200 145 E C 0.918 177.462 176.600 -0.093 0.000 1.046 145 E CA 0.801 57.188 56.400 -0.022 0.000 0.871 145 E CB -0.176 29.564 29.700 0.067 0.000 0.806 145 E HN 0.512 nan 8.360 nan 0.000 0.533 146 D N 0.086 120.434 120.400 -0.086 0.000 2.367 146 D HA 0.068 4.708 4.640 -0.000 0.000 0.207 146 D C 0.681 176.908 176.300 -0.123 0.000 1.034 146 D CA 0.126 54.078 54.000 -0.078 0.000 0.861 146 D CB 0.416 41.197 40.800 -0.031 0.000 0.943 146 D HN 0.112 nan 8.370 nan 0.000 0.515 147 L N 0.509 121.605 121.223 -0.212 0.000 2.467 147 L HA 0.037 4.377 4.340 -0.000 0.000 0.270 147 L C 1.460 178.207 176.870 -0.206 0.000 1.205 147 L CA -0.215 54.490 54.840 -0.224 0.000 0.828 147 L CB 1.275 43.121 42.059 -0.355 0.000 1.101 147 L HN -0.201 nan 8.230 nan 0.000 0.479 148 V N -0.785 119.038 119.914 -0.152 0.000 3.103 148 V HA 0.090 4.210 4.120 -0.000 0.000 0.229 148 V C 0.412 176.436 176.094 -0.116 0.000 1.304 148 V CA 0.196 62.421 62.300 -0.125 0.000 1.298 148 V CB 0.374 32.146 31.823 -0.085 0.000 1.093 148 V HN 0.583 nan 8.190 nan 0.000 0.489 149 K N 1.407 121.748 120.400 -0.098 0.000 2.322 149 K HA 0.277 4.597 4.320 -0.000 0.000 0.283 149 K C 1.085 177.631 176.600 -0.091 0.000 1.042 149 K CA 0.123 56.362 56.287 -0.079 0.000 0.958 149 K CB 1.159 33.625 32.500 -0.056 0.000 0.984 149 K HN 0.169 nan 8.250 nan 0.000 0.473 150 T N 2.371 116.877 114.554 -0.080 0.000 2.746 150 T HA -0.149 4.201 4.350 -0.000 0.000 0.267 150 T C 1.601 176.274 174.700 -0.044 0.000 1.039 150 T CA 1.393 63.446 62.100 -0.077 0.000 1.142 150 T CB 0.101 68.934 68.868 -0.059 0.000 0.866 150 T HN 0.491 nan 8.240 nan 0.000 0.444 151 Q N 0.577 120.359 119.800 -0.031 0.000 2.226 151 Q HA -0.123 4.217 4.340 -0.000 0.000 0.204 151 Q C 2.170 178.159 176.000 -0.018 0.000 0.975 151 Q CA 1.035 56.827 55.803 -0.018 0.000 0.866 151 Q CB -0.176 28.550 28.738 -0.019 0.000 0.915 151 Q HN 0.640 nan 8.270 nan 0.000 0.440 152 E N -0.013 120.170 120.200 -0.027 0.000 2.208 152 E HA -0.105 4.245 4.350 -0.000 0.000 0.193 152 E C 1.927 178.533 176.600 0.010 0.000 0.988 152 E CA 0.664 57.054 56.400 -0.017 0.000 0.828 152 E CB 0.282 29.961 29.700 -0.035 0.000 0.763 152 E HN 0.104 nan 8.360 nan 0.000 0.478 153 V N 0.374 120.289 119.914 0.001 0.000 2.719 153 V HA -0.162 3.958 4.120 -0.000 0.000 0.252 153 V C 2.137 178.303 176.094 0.120 0.000 1.065 153 V CA 0.803 63.149 62.300 0.077 0.000 1.086 153 V CB 0.023 31.844 31.823 -0.002 0.000 0.700 153 V HN 0.127 nan 8.190 nan 0.000 0.467 154 V N -0.151 119.802 119.914 0.065 0.000 2.244 154 V HA -0.238 3.882 4.120 -0.000 0.000 0.244 154 V C 2.587 178.674 176.094 -0.012 0.000 1.042 154 V CA 2.420 64.750 62.300 0.050 0.000 1.006 154 V CB -0.709 31.109 31.823 -0.009 0.000 0.641 154 V HN 0.554 nan 8.190 nan 0.000 0.446 155 S N 0.049 115.738 115.700 -0.018 0.000 2.387 155 S HA -0.221 4.249 4.470 -0.000 0.000 0.230 155 S C 1.867 176.479 174.600 0.020 0.000 1.035 155 S CA 1.950 60.137 58.200 -0.021 0.000 1.014 155 S CB -0.466 62.729 63.200 -0.008 0.000 0.836 155 S HN 0.440 nan 8.310 nan 0.000 0.466 156 L N 1.606 122.870 121.223 0.068 0.000 2.093 156 L HA 0.065 4.405 4.340 -0.000 0.000 0.208 156 L C 1.845 178.768 176.870 0.087 0.000 1.085 156 L CA 1.580 56.479 54.840 0.099 0.000 0.755 156 L CB -0.565 41.598 42.059 0.174 0.000 0.904 156 L HN 0.288 nan 8.230 nan 0.000 0.435 157 L N -0.909 120.386 121.223 0.121 0.000 2.217 157 L HA -0.130 4.210 4.340 -0.000 0.000 0.211 157 L C 2.381 179.313 176.870 0.103 0.000 1.107 157 L CA 1.010 55.931 54.840 0.134 0.000 0.783 157 L CB -0.517 41.688 42.059 0.244 0.000 0.919 157 L HN 0.363 nan 8.230 nan 0.000 0.442 158 E N 0.349 120.575 120.200 0.043 0.000 2.158 158 E HA -0.111 4.239 4.350 -0.000 0.000 0.191 158 E C 2.295 178.907 176.600 0.019 0.000 0.982 158 E CA 0.905 57.311 56.400 0.010 0.000 0.823 158 E CB -0.055 29.584 29.700 -0.101 0.000 0.766 158 E HN 0.456 nan 8.360 nan 0.000 0.468 159 A N 1.031 123.862 122.820 0.018 0.000 2.067 159 A HA -0.078 4.242 4.320 -0.000 0.000 0.219 159 A C 1.955 179.541 177.584 0.003 0.000 1.158 159 A CA 0.847 52.897 52.037 0.022 0.000 0.661 159 A CB -0.255 18.768 19.000 0.038 0.000 0.801 159 A HN 0.136 nan 8.150 nan 0.000 0.452 160 L N -0.770 120.440 121.223 -0.022 0.000 2.607 160 L HA 0.100 4.440 4.340 -0.000 0.000 0.228 160 L C -0.323 176.525 176.870 -0.037 0.000 1.123 160 L CA -0.011 54.771 54.840 -0.098 0.000 0.890 160 L CB -0.219 41.735 42.059 -0.175 0.000 1.103 160 L HN 0.312 nan 8.230 nan 0.000 0.468 161 D N -0.106 120.307 120.400 0.021 0.000 2.772 161 D HA -0.181 4.459 4.640 -0.000 0.000 0.233 161 D C 0.769 177.125 176.300 0.094 0.000 1.143 161 D CA 0.708 54.740 54.000 0.055 0.000 0.700 161 D CB -1.122 39.699 40.800 0.035 0.000 1.076 161 D HN 0.212 nan 8.370 nan 0.000 0.430 162 V N -0.405 119.569 119.914 0.100 0.000 3.346 162 V HA -0.000 4.120 4.120 -0.000 0.000 0.309 162 V C 1.574 177.745 176.094 0.128 0.000 1.457 162 V CA 0.449 62.816 62.300 0.110 0.000 1.069 162 V CB 0.388 32.219 31.823 0.012 0.000 0.944 162 V HN 0.327 nan 8.190 nan 0.000 0.449 163 H N 0.730 119.837 119.070 0.061 0.000 2.502 163 H HA 0.144 4.700 4.556 -0.000 0.000 0.283 163 H C 1.999 177.371 175.328 0.072 0.000 1.015 163 H CA 1.587 57.677 56.048 0.070 0.000 1.298 163 H CB 0.303 30.102 29.762 0.062 0.000 1.411 163 H HN 0.424 nan 8.280 nan 0.000 0.556 164 A N 0.208 123.053 122.820 0.042 0.000 2.070 164 A HA -0.187 4.133 4.320 -0.000 0.000 0.220 164 A C 2.046 179.609 177.584 -0.034 0.000 1.159 164 A CA 1.765 53.797 52.037 -0.008 0.000 0.656 164 A CB -0.484 18.551 19.000 0.059 0.000 0.800 164 A HN 0.593 nan 8.150 nan 0.000 0.453 165 D N -0.263 120.142 120.400 0.009 0.000 2.219 165 D HA -0.056 4.584 4.640 -0.000 0.000 0.205 165 D C 1.605 177.896 176.300 -0.015 0.000 0.970 165 D CA 0.900 54.928 54.000 0.047 0.000 0.851 165 D CB -0.165 40.692 40.800 0.096 0.000 0.943 165 D HN 0.522 nan 8.370 nan 0.000 0.488 166 I N 0.124 120.623 120.570 -0.118 0.000 2.584 166 I HA -0.119 4.051 4.170 -0.000 0.000 0.255 166 I C 1.340 177.368 176.117 -0.149 0.000 1.145 166 I CA 0.543 61.765 61.300 -0.131 0.000 1.462 166 I CB -0.066 37.827 38.000 -0.177 0.000 1.102 166 I HN -0.097 nan 8.210 nan 0.000 0.433 167 D N 0.781 121.055 120.400 -0.210 0.000 2.219 167 D HA -0.152 4.488 4.640 -0.000 0.000 0.205 167 D C 2.138 178.411 176.300 -0.045 0.000 0.970 167 D CA 0.785 54.720 54.000 -0.109 0.000 0.851 167 D CB -0.158 40.595 40.800 -0.079 0.000 0.943 167 D HN 0.273 nan 8.370 nan 0.000 0.488 168 R N 0.713 121.191 120.500 -0.036 0.000 2.062 168 R HA 0.023 4.363 4.340 -0.000 0.000 0.229 168 R C 1.669 177.963 176.300 -0.010 0.000 1.128 168 R CA 1.227 57.319 56.100 -0.012 0.000 0.960 168 R CB -0.048 30.253 30.300 0.002 0.000 0.855 168 R HN 0.027 nan 8.270 nan 0.000 0.432 169 A N 0.143 122.957 122.820 -0.009 0.000 2.276 169 A HA -0.026 4.294 4.320 -0.000 0.000 0.212 169 A C 0.277 177.861 177.584 -0.001 0.000 1.230 169 A CA 0.432 52.469 52.037 0.000 0.000 0.844 169 A CB -0.154 18.854 19.000 0.015 0.000 0.860 169 A HN 0.395 nan 8.150 nan 0.000 0.486 170 D N 0.466 120.862 120.400 -0.008 0.000 3.071 170 D HA 0.237 4.877 4.640 -0.000 0.000 0.259 170 D C -0.495 175.807 176.300 0.002 0.000 1.331 170 D CA 0.126 54.124 54.000 -0.004 0.000 0.861 170 D CB -0.098 40.698 40.800 -0.007 0.000 1.059 170 D HN 0.439 nan 8.370 nan 0.000 0.486 171 E N 0.373 120.578 120.200 0.007 0.000 2.432 171 E HA 0.137 4.487 4.350 -0.000 0.000 0.272 171 E C -0.693 175.925 176.600 0.031 0.000 0.937 171 E CA -0.603 55.808 56.400 0.017 0.000 0.812 171 E CB 1.229 30.938 29.700 0.015 0.000 1.377 171 E HN 0.215 nan 8.360 nan 0.000 0.399 172 T N 0.255 114.835 114.554 0.043 0.000 2.901 172 T HA 0.207 4.557 4.350 -0.000 0.000 0.301 172 T C 0.115 174.889 174.700 0.124 0.000 1.012 172 T CA -0.605 61.549 62.100 0.089 0.000 1.135 172 T CB 1.453 70.380 68.868 0.099 0.000 0.936 172 T HN 0.240 nan 8.240 nan 0.000 0.539 173 K N 3.307 123.779 120.400 0.119 0.000 2.185 173 K HA 0.410 4.730 4.320 -0.000 0.000 0.269 173 K C -0.695 175.948 176.600 0.071 0.000 0.987 173 K CA -0.856 55.477 56.287 0.077 0.000 0.865 173 K CB 0.771 33.294 32.500 0.040 0.000 1.090 173 K HN 0.708 nan 8.250 nan 0.000 0.450 174 I N 5.609 126.181 120.570 0.004 0.000 2.287 174 I HA 0.111 4.281 4.170 -0.000 0.000 0.290 174 I C 0.105 176.160 176.117 -0.103 0.000 1.069 174 I CA -0.562 60.655 61.300 -0.138 0.000 1.237 174 I CB 0.854 38.750 38.000 -0.172 0.000 1.418 174 I HN 0.505 nan 8.210 nan 0.000 0.481 175 K N 4.451 124.789 120.400 -0.103 0.000 2.469 175 K HA 0.288 4.608 4.320 -0.000 0.000 0.274 175 K C 0.289 176.847 176.600 -0.070 0.000 0.983 175 K CA -0.269 55.977 56.287 -0.068 0.000 0.974 175 K CB 0.517 32.983 32.500 -0.057 0.000 0.913 175 K HN 0.669 nan 8.250 nan 0.000 0.493 176 A N 1.614 124.406 122.820 -0.047 0.000 2.327 176 A HA 0.651 4.971 4.320 -0.000 0.000 0.283 176 A C 0.460 178.020 177.584 -0.040 0.000 1.127 176 A CA 0.392 52.404 52.037 -0.041 0.000 0.810 176 A CB 0.312 19.294 19.000 -0.029 0.000 1.066 176 A HN 0.821 nan 8.150 nan 0.000 0.492 177 G N 0.463 109.240 108.800 -0.039 0.000 2.612 177 G HA2 -0.096 3.864 3.960 -0.000 0.000 0.686 177 G HA3 -0.096 3.864 3.960 -0.000 0.000 0.686 177 G C 0.063 174.939 174.900 -0.041 0.000 1.274 177 G CA -0.028 45.051 45.100 -0.035 0.000 0.849 177 G HN 0.772 nan 8.290 nan 0.000 0.595 178 Q N -0.005 119.774 119.800 -0.035 0.000 2.515 178 Q HA 0.070 4.410 4.340 -0.000 0.000 0.212 178 Q C 2.523 178.499 176.000 -0.040 0.000 0.970 178 Q CA 0.919 56.700 55.803 -0.036 0.000 0.941 178 Q CB -0.079 28.641 28.738 -0.029 0.000 0.998 178 Q HN 0.954 nan 8.270 nan 0.000 0.518 179 G N 0.744 109.519 108.800 -0.043 0.000 2.462 179 G HA2 -0.327 3.633 3.960 -0.000 0.000 0.220 179 G HA3 -0.327 3.633 3.960 -0.000 0.000 0.220 179 G C 1.406 176.280 174.900 -0.044 0.000 1.121 179 G CA 1.083 46.157 45.100 -0.042 0.000 0.758 179 G HN 0.415 nan 8.290 nan 0.000 0.559 180 S N 1.343 117.008 115.700 -0.058 0.000 2.359 180 S HA -0.082 4.388 4.470 -0.000 0.000 0.223 180 S C 2.668 177.240 174.600 -0.047 0.000 1.039 180 S CA 1.919 60.075 58.200 -0.073 0.000 1.042 180 S CB -0.605 62.538 63.200 -0.095 0.000 0.915 180 S HN 0.691 nan 8.310 nan 0.000 0.439 181 A N 1.124 123.921 122.820 -0.039 0.000 2.186 181 A HA 0.022 4.342 4.320 -0.000 0.000 0.219 181 A C 2.068 179.639 177.584 -0.021 0.000 1.159 181 A CA 1.098 53.119 52.037 -0.027 0.000 0.680 181 A CB -0.426 18.559 19.000 -0.025 0.000 0.787 181 A HN 0.709 nan 8.150 nan 0.000 0.467 182 R N -1.621 118.864 120.500 -0.024 0.000 2.507 182 R HA 0.310 4.650 4.340 -0.000 0.000 0.298 182 R C 0.958 177.251 176.300 -0.011 0.000 0.999 182 R CA 0.423 56.511 56.100 -0.021 0.000 1.082 182 R CB 0.171 30.452 30.300 -0.032 0.000 1.246 182 R HN 0.583 nan 8.270 nan 0.000 0.553 183 G N 2.047 110.845 108.800 -0.003 0.000 2.132 183 G HA2 -0.294 3.666 3.960 -0.000 0.000 0.234 183 G HA3 -0.294 3.666 3.960 -0.000 0.000 0.234 183 G C 0.341 175.256 174.900 0.025 0.000 0.989 183 G CA -0.308 44.801 45.100 0.016 0.000 0.676 183 G HN 0.339 nan 8.290 nan 0.000 0.522 184 R N -0.143 120.359 120.500 0.004 0.000 2.865 184 R HA 0.310 4.650 4.340 -0.000 0.000 0.370 184 R C 1.587 177.874 176.300 -0.021 0.000 1.168 184 R CA 0.044 56.149 56.100 0.007 0.000 1.058 184 R CB 0.426 30.721 30.300 -0.008 0.000 1.419 184 R HN 0.343 nan 8.270 nan 0.000 0.580 185 K N 0.433 120.805 120.400 -0.046 0.000 2.057 185 K HA -0.069 4.251 4.320 -0.000 0.000 0.206 185 K C -0.172 176.241 176.600 -0.312 0.000 1.050 185 K CA 1.390 57.538 56.287 -0.232 0.000 0.935 185 K CB 0.200 32.468 32.500 -0.387 0.000 0.715 185 K HN 0.077 nan 8.250 nan 0.000 0.439 186 Y N -0.347 119.949 120.300 -0.006 0.000 2.602 186 Y HA 0.408 4.958 4.550 -0.000 0.000 0.330 186 Y C -0.130 175.767 175.900 -0.005 0.000 1.114 186 Y CA -1.057 57.040 58.100 -0.005 0.000 1.182 186 Y CB 1.449 39.907 38.460 -0.003 0.000 1.305 186 Y HN 0.026 nan 8.280 nan 0.000 0.502 187 R N 0.191 120.801 120.500 0.183 0.000 2.728 187 R HA 0.757 5.097 4.340 -0.000 0.000 0.274 187 R C -1.916 174.429 176.300 0.075 0.000 1.032 187 R CA -1.177 54.979 56.100 0.094 0.000 0.866 187 R CB 1.849 32.180 30.300 0.052 0.000 1.263 187 R HN 0.830 nan 8.270 nan 0.000 0.475 188 R N 0.296 120.823 120.500 0.044 0.000 2.710 188 R HA 0.578 4.918 4.340 -0.000 0.000 0.270 188 R C -2.905 173.404 176.300 0.015 0.000 1.021 188 R CA -2.037 54.081 56.100 0.030 0.000 0.889 188 R CB 1.377 31.692 30.300 0.025 0.000 1.243 188 R HN 0.491 nan 8.270 nan 0.000 0.464 189 P HA 0.093 nan 4.420 nan 0.000 0.266 189 P C -0.866 176.433 177.300 -0.001 0.000 1.195 189 P CA -0.074 63.019 63.100 -0.012 0.000 0.768 189 P CB 0.738 32.425 31.700 -0.022 0.000 0.838 190 A N 2.298 125.113 122.820 -0.009 0.000 2.366 190 A HA 0.484 4.804 4.320 -0.000 0.000 0.272 190 A C 0.948 178.573 177.584 0.068 0.000 1.135 190 A CA 0.174 52.228 52.037 0.028 0.000 0.804 190 A CB -0.065 18.953 19.000 0.031 0.000 1.064 190 A HN 0.605 nan 8.150 nan 0.000 0.499 191 S N 3.162 118.926 115.700 0.106 0.000 4.311 191 S HA 0.556 5.026 4.470 -0.000 0.000 0.200 191 S C 0.304 174.958 174.600 0.091 0.000 1.007 191 S CA -0.432 57.861 58.200 0.156 0.000 1.754 191 S CB -0.510 62.747 63.200 0.096 0.000 0.728 191 S HN 0.558 nan 8.310 nan 0.000 0.760 192 I N 2.436 122.996 120.570 -0.017 0.000 2.496 192 I HA 0.296 4.466 4.170 -0.000 0.000 0.285 192 I C -0.662 175.306 176.117 -0.250 0.000 1.080 192 I CA -0.448 60.697 61.300 -0.259 0.000 1.404 192 I CB 0.961 38.689 38.000 -0.453 0.000 1.403 192 I HN 0.395 nan 8.210 nan 0.000 0.539 193 L N 8.022 129.028 121.223 -0.362 0.000 2.275 193 L HA 0.466 4.806 4.340 -0.000 0.000 0.288 193 L C -1.188 175.425 176.870 -0.428 0.000 1.046 193 L CA 0.267 54.966 54.840 -0.235 0.000 0.805 193 L CB 0.513 42.447 42.059 -0.209 0.000 1.193 193 L HN 0.220 nan 8.230 nan 0.000 0.426 194 F N 5.252 125.120 119.950 -0.136 0.000 2.361 194 F HA 0.471 4.998 4.527 -0.000 0.000 0.364 194 F C -0.064 175.644 175.800 -0.155 0.000 1.117 194 F CA -0.678 57.240 58.000 -0.137 0.000 1.071 194 F CB 1.482 40.502 39.000 0.033 0.000 1.188 194 F HN 0.116 nan 8.300 nan 0.000 0.464 195 V N 3.495 123.299 119.914 -0.183 0.000 2.328 195 V HA 0.404 4.524 4.120 -0.000 0.000 0.278 195 V C 0.262 176.354 176.094 -0.003 0.000 1.021 195 V CA -0.624 61.571 62.300 -0.175 0.000 0.838 195 V CB 0.837 32.361 31.823 -0.499 0.000 0.999 195 V HN 0.889 nan 8.190 nan 0.000 0.447 196 T N 1.260 115.869 114.554 0.093 0.000 2.893 196 T HA 0.445 4.795 4.350 -0.000 0.000 0.281 196 T C 0.948 175.719 174.700 0.118 0.000 1.027 196 T CA 0.181 62.368 62.100 0.147 0.000 0.953 196 T CB 1.787 70.766 68.868 0.186 0.000 1.434 196 T HN 0.426 nan 8.240 nan 0.000 0.597 197 S N -1.082 114.686 115.700 0.113 0.000 2.807 197 S HA 0.116 4.586 4.470 -0.000 0.000 0.247 197 S C 1.128 175.769 174.600 0.068 0.000 1.078 197 S CA 0.259 58.514 58.200 0.091 0.000 0.867 197 S CB -0.461 62.794 63.200 0.092 0.000 0.797 197 S HN 0.650 nan 8.310 nan 0.000 0.515 198 D N 1.389 121.827 120.400 0.064 0.000 2.144 198 D HA 0.239 4.879 4.640 -0.000 0.000 0.207 198 D C 0.319 176.641 176.300 0.036 0.000 0.970 198 D CA 0.993 55.020 54.000 0.045 0.000 0.853 198 D CB 0.140 40.963 40.800 0.038 0.000 1.007 198 D HN 0.529 nan 8.370 nan 0.000 0.469 199 E N -0.881 119.341 120.200 0.038 0.000 2.390 199 E HA 0.389 4.739 4.350 -0.000 0.000 0.277 199 E C -2.716 173.904 176.600 0.034 0.000 0.939 199 E CA -1.973 54.443 56.400 0.026 0.000 0.769 199 E CB 2.740 32.445 29.700 0.009 0.000 1.251 199 E HN -0.192 nan 8.360 nan 0.000 0.450 200 P HA -0.035 nan 4.420 nan 0.000 0.268 200 P C -0.534 176.770 177.300 0.007 0.000 1.204 200 P CA -0.020 63.100 63.100 0.032 0.000 0.768 200 P CB 0.601 32.313 31.700 0.019 0.000 0.842 201 S N 2.267 117.977 115.700 0.017 0.000 2.519 201 S HA -0.002 4.468 4.470 -0.000 0.000 0.310 201 S C 1.186 175.710 174.600 -0.126 0.000 1.201 201 S CA 0.037 58.190 58.200 -0.078 0.000 1.179 201 S CB -0.877 62.273 63.200 -0.083 0.000 1.104 201 S HN 0.408 nan 8.310 nan 0.000 0.527 202 T N 4.999 119.482 114.554 -0.119 0.000 2.759 202 T HA -0.128 4.222 4.350 -0.000 0.000 0.269 202 T C 2.129 176.743 174.700 -0.144 0.000 1.042 202 T CA 1.360 63.396 62.100 -0.107 0.000 1.140 202 T CB -0.483 68.332 68.868 -0.090 0.000 0.864 202 T HN 0.761 nan 8.240 nan 0.000 0.455 203 A N 1.366 124.064 122.820 -0.204 0.000 1.933 203 A HA 0.248 4.568 4.320 -0.000 0.000 0.218 203 A C 2.578 180.009 177.584 -0.255 0.000 1.175 203 A CA 1.701 53.599 52.037 -0.231 0.000 0.628 203 A CB -0.893 17.922 19.000 -0.308 0.000 0.814 203 A HN 0.552 nan 8.150 nan 0.000 0.444 204 A N 0.273 122.883 122.820 -0.351 0.000 2.044 204 A HA 0.048 4.368 4.320 -0.000 0.000 0.213 204 A C 2.101 179.499 177.584 -0.310 0.000 1.169 204 A CA 0.923 52.664 52.037 -0.494 0.000 0.724 204 A CB -0.425 17.877 19.000 -1.165 0.000 0.840 204 A HN 0.666 nan 8.150 nan 0.000 0.463 205 R N 0.294 120.678 120.500 -0.193 0.000 2.140 205 R HA -0.241 4.099 4.340 -0.000 0.000 0.250 205 R C 1.508 177.777 176.300 -0.051 0.000 1.150 205 R CA 2.181 58.230 56.100 -0.084 0.000 0.966 205 R CB -0.816 29.450 30.300 -0.056 0.000 0.869 205 R HN 0.401 nan 8.270 nan 0.000 0.445 206 N N 0.266 118.929 118.700 -0.061 0.000 2.550 206 N HA 0.055 4.795 4.740 -0.000 0.000 0.186 206 N C -0.093 175.408 175.510 -0.016 0.000 1.110 206 N CA 0.121 53.150 53.050 -0.035 0.000 0.912 206 N CB 0.014 38.478 38.487 -0.038 0.000 0.968 206 N HN 0.185 nan 8.380 nan 0.000 0.448 207 L N 1.055 122.270 121.223 -0.013 0.000 2.525 207 L HA 0.072 4.412 4.340 -0.000 0.000 0.278 207 L C 0.620 177.517 176.870 0.046 0.000 1.218 207 L CA -0.682 54.177 54.840 0.032 0.000 0.878 207 L CB 0.216 42.317 42.059 0.070 0.000 1.127 207 L HN 0.098 nan 8.230 nan 0.000 0.492 208 A N 3.201 126.044 122.820 0.038 0.000 2.563 208 A HA 0.325 4.645 4.320 -0.000 0.000 0.256 208 A C 1.387 178.996 177.584 0.042 0.000 1.056 208 A CA 0.605 52.658 52.037 0.027 0.000 0.775 208 A CB -0.591 18.416 19.000 0.011 0.000 0.973 208 A HN 1.183 nan 8.150 nan 0.000 0.516 209 G N 1.286 110.110 108.800 0.040 0.000 2.189 209 G HA2 0.066 4.026 3.960 -0.000 0.000 0.267 209 G HA3 0.066 4.026 3.960 -0.000 0.000 0.267 209 G C 0.682 175.630 174.900 0.080 0.000 0.975 209 G CA 0.735 45.865 45.100 0.050 0.000 0.644 209 G HN 2.254 nan 8.290 nan 0.000 0.537 210 A N -0.158 122.729 122.820 0.112 0.000 2.407 210 A HA 0.559 4.879 4.320 -0.000 0.000 0.248 210 A C 0.051 177.722 177.584 0.145 0.000 1.082 210 A CA 0.381 52.532 52.037 0.189 0.000 0.785 210 A CB 0.442 19.615 19.000 0.288 0.000 1.020 210 A HN 0.297 nan 8.150 nan 0.000 0.489 211 D N 0.612 121.117 120.400 0.175 0.000 2.787 211 D HA 0.443 5.083 4.640 -0.000 0.000 0.246 211 D C -0.703 175.694 176.300 0.161 0.000 1.150 211 D CA -0.073 53.995 54.000 0.114 0.000 0.864 211 D CB 2.099 42.935 40.800 0.061 0.000 1.481 211 D HN 0.465 nan 8.370 nan 0.000 0.509 212 V N -0.778 119.204 119.914 0.113 0.000 2.713 212 V HA 1.015 5.135 4.120 -0.000 0.000 0.307 212 V C -0.205 175.927 176.094 0.064 0.000 1.052 212 V CA -0.456 61.916 62.300 0.119 0.000 0.967 212 V CB 1.388 33.254 31.823 0.071 0.000 1.019 212 V HN 0.719 nan 8.190 nan 0.000 0.459 213 A N 2.205 125.058 122.820 0.056 0.000 2.581 213 A HA 0.853 5.173 4.320 -0.000 0.000 0.290 213 A C -0.467 177.135 177.584 0.029 0.000 1.119 213 A CA -0.543 51.509 52.037 0.024 0.000 0.670 213 A CB 1.574 20.570 19.000 -0.007 0.000 1.280 213 A HN 0.934 nan 8.150 nan 0.000 0.425 214 T N 0.683 115.254 114.554 0.028 0.000 2.841 214 T HA 0.545 4.895 4.350 -0.000 0.000 0.283 214 T C 1.312 176.040 174.700 0.047 0.000 1.000 214 T CA 0.359 62.485 62.100 0.043 0.000 0.977 214 T CB 1.573 70.466 68.868 0.042 0.000 0.979 214 T HN 1.534 nan 8.240 nan 0.000 0.446 215 A N 2.375 125.240 122.820 0.075 0.000 1.997 215 A HA -0.132 4.188 4.320 -0.000 0.000 0.221 215 A C 2.350 179.979 177.584 0.074 0.000 1.172 215 A CA 2.465 54.563 52.037 0.102 0.000 0.645 215 A CB -0.845 18.239 19.000 0.141 0.000 0.813 215 A HN 0.877 nan 8.150 nan 0.000 0.454 216 S N 0.068 115.802 115.700 0.056 0.000 2.428 216 S HA -0.116 4.354 4.470 -0.000 0.000 0.230 216 S C 1.260 175.879 174.600 0.032 0.000 1.014 216 S CA 1.134 59.359 58.200 0.042 0.000 0.957 216 S CB -0.262 62.960 63.200 0.036 0.000 0.784 216 S HN 0.864 nan 8.310 nan 0.000 0.499 217 E N 0.298 120.516 120.200 0.029 0.000 2.810 217 E HA 0.377 4.727 4.350 -0.000 0.000 0.214 217 E C -0.164 176.446 176.600 0.017 0.000 0.980 217 E CA -0.443 55.969 56.400 0.021 0.000 1.159 217 E CB 0.363 30.074 29.700 0.018 0.000 1.047 217 E HN 0.228 nan 8.360 nan 0.000 0.484 218 V N 2.934 122.860 119.914 0.020 0.000 2.599 218 V HA 0.073 4.193 4.120 -0.000 0.000 0.300 218 V C -0.478 175.619 176.094 0.005 0.000 1.034 218 V CA 0.107 62.412 62.300 0.008 0.000 1.115 218 V CB 0.071 31.895 31.823 0.002 0.000 0.934 218 V HN 0.559 nan 8.190 nan 0.000 0.485 219 N N 3.442 122.141 118.700 -0.001 0.000 2.741 219 N HA 0.418 5.158 4.740 -0.000 0.000 0.310 219 N C 0.649 176.156 175.510 -0.006 0.000 1.295 219 N CA -0.098 52.951 53.050 -0.002 0.000 0.893 219 N CB 0.636 39.124 38.487 0.000 0.000 1.247 219 N HN 0.398 nan 8.380 nan 0.000 0.596 220 T N -0.649 113.901 114.554 -0.006 0.000 2.759 220 T HA -0.129 4.221 4.350 -0.000 0.000 0.269 220 T C 1.173 175.871 174.700 -0.003 0.000 1.042 220 T CA 1.433 63.529 62.100 -0.007 0.000 1.140 220 T CB -0.313 68.551 68.868 -0.007 0.000 0.864 220 T HN 0.520 nan 8.240 nan 0.000 0.455 221 E N 1.033 121.232 120.200 -0.001 0.000 2.047 221 E HA -0.162 4.188 4.350 -0.000 0.000 0.191 221 E C 2.035 178.636 176.600 0.002 0.000 0.987 221 E CA 1.491 57.892 56.400 0.002 0.000 0.799 221 E CB -0.093 29.610 29.700 0.004 0.000 0.752 221 E HN 0.696 nan 8.360 nan 0.000 0.449 222 D N 0.131 120.530 120.400 -0.003 0.000 2.224 222 D HA -0.141 4.499 4.640 -0.000 0.000 0.205 222 D C 1.725 178.013 176.300 -0.021 0.000 0.965 222 D CA 0.381 54.375 54.000 -0.009 0.000 0.852 222 D CB -0.172 40.619 40.800 -0.015 0.000 0.947 222 D HN 0.079 nan 8.370 nan 0.000 0.494 223 L N 0.237 121.449 121.223 -0.018 0.000 2.131 223 L HA 0.288 4.628 4.340 -0.000 0.000 0.206 223 L C 1.038 177.909 176.870 0.001 0.000 1.087 223 L CA 0.805 55.636 54.840 -0.016 0.000 0.767 223 L CB -0.625 41.428 42.059 -0.009 0.000 0.917 223 L HN 0.175 nan 8.230 nan 0.000 0.441 224 A N 0.261 123.086 122.820 0.007 0.000 3.216 224 A HA 0.509 4.829 4.320 -0.000 0.000 0.321 224 A C -2.484 175.111 177.584 0.017 0.000 1.042 224 A CA -1.079 50.969 52.037 0.018 0.000 0.838 224 A CB -0.218 18.789 19.000 0.012 0.000 1.136 224 A HN -0.040 nan 8.150 nan 0.000 0.483 225 P HA 0.132 nan 4.420 nan 0.000 0.262 225 P C 1.087 178.392 177.300 0.009 0.000 1.182 225 P CA 2.044 65.154 63.100 0.016 0.000 0.761 225 P CB 0.724 32.438 31.700 0.023 0.000 0.795 226 G N 2.989 111.793 108.800 0.006 0.000 2.155 226 G HA2 -0.184 3.776 3.960 -0.000 0.000 0.257 226 G HA3 -0.184 3.776 3.960 -0.000 0.000 0.257 226 G C 0.862 175.763 174.900 0.003 0.000 0.983 226 G CA 0.425 45.526 45.100 0.002 0.000 0.676 226 G HN 1.041 nan 8.290 nan 0.000 0.528 227 G N -1.633 107.170 108.800 0.005 0.000 2.179 227 G HA2 0.189 4.149 3.960 -0.000 0.000 0.260 227 G HA3 0.189 4.149 3.960 -0.000 0.000 0.260 227 G C 0.641 175.545 174.900 0.006 0.000 0.977 227 G CA 1.217 46.320 45.100 0.004 0.000 0.641 227 G HN 2.326 nan 8.290 nan 0.000 0.533 228 A N 0.971 123.796 122.820 0.009 0.000 2.269 228 A HA 0.764 5.084 4.320 -0.000 0.000 0.302 228 A C -1.616 175.982 177.584 0.024 0.000 1.266 228 A CA -1.211 50.834 52.037 0.012 0.000 0.894 228 A CB 0.892 19.895 19.000 0.005 0.000 1.147 228 A HN 0.169 nan 8.150 nan 0.000 0.537 229 P HA 0.371 nan 4.420 nan 0.000 0.272 229 P C 0.687 178.017 177.300 0.049 0.000 1.240 229 P CA 1.133 64.251 63.100 0.030 0.000 0.791 229 P CB 0.579 32.292 31.700 0.021 0.000 0.978 230 G N 0.030 108.858 108.800 0.046 0.000 2.470 230 G HA2 -0.225 3.735 3.960 -0.000 0.000 0.286 230 G HA3 -0.225 3.735 3.960 -0.000 0.000 0.286 230 G C -0.193 174.749 174.900 0.069 0.000 1.115 230 G CA -0.494 44.637 45.100 0.052 0.000 1.122 230 G HN 0.693 nan 8.290 nan 0.000 0.522 231 R N 0.281 120.789 120.500 0.013 0.000 2.349 231 R HA 0.553 4.893 4.340 -0.000 0.000 0.299 231 R C 0.581 176.614 176.300 -0.445 0.000 1.027 231 R CA -1.093 54.964 56.100 -0.072 0.000 0.958 231 R CB 0.461 30.749 30.300 -0.019 0.000 1.047 231 R HN 0.405 nan 8.270 nan 0.000 0.468 232 L N 4.786 125.337 121.223 -1.120 0.000 2.600 232 L HA 0.134 4.474 4.340 -0.000 0.000 0.278 232 L C -0.937 175.579 176.870 -0.591 0.000 1.139 232 L CA 1.133 55.443 54.840 -0.885 0.000 0.933 232 L CB 0.200 41.624 42.059 -1.059 0.000 1.266 232 L HN 0.672 nan 8.230 nan 0.000 0.471 233 T N 3.570 117.879 114.554 -0.409 0.000 2.950 233 T HA 0.659 5.009 4.350 -0.000 0.000 0.288 233 T C -0.794 173.689 174.700 -0.362 0.000 1.035 233 T CA -0.531 61.331 62.100 -0.398 0.000 1.028 233 T CB 2.129 70.826 68.868 -0.287 0.000 1.109 233 T HN 0.431 nan 8.240 nan 0.000 0.514 234 V N 2.143 121.765 119.914 -0.488 0.000 2.567 234 V HA 0.672 4.792 4.120 -0.000 0.000 0.298 234 V C -1.961 173.956 176.094 -0.295 0.000 1.047 234 V CA -0.818 61.278 62.300 -0.341 0.000 0.880 234 V CB 0.424 31.942 31.823 -0.509 0.000 1.009 234 V HN 0.728 nan 8.190 nan 0.000 0.429 235 F N 3.137 122.985 119.950 -0.170 0.000 2.425 235 F HA 0.639 5.166 4.527 0.000 0.000 0.331 235 F C 0.999 176.746 175.800 -0.088 0.000 1.085 235 F CA -0.427 57.521 58.000 -0.087 0.000 1.028 235 F CB 1.978 40.955 39.000 -0.038 0.000 1.177 235 F HN 0.446 nan 8.300 nan 0.000 0.487 236 T N 1.106 115.760 114.554 0.167 0.000 2.910 236 T HA 0.048 4.398 4.350 -0.000 0.000 0.293 236 T C 1.293 176.074 174.700 0.135 0.000 1.015 236 T CA -0.211 61.965 62.100 0.127 0.000 1.094 236 T CB 0.803 69.771 68.868 0.167 0.000 0.968 236 T HN 0.820 nan 8.240 nan 0.000 0.521 237 E N 2.063 122.318 120.200 0.093 0.000 2.086 237 E HA -0.162 4.188 4.350 -0.000 0.000 0.200 237 E C 1.989 178.627 176.600 0.064 0.000 1.012 237 E CA 1.706 58.142 56.400 0.059 0.000 0.812 237 E CB -0.066 29.660 29.700 0.042 0.000 0.743 237 E HN 0.599 nan 8.360 nan 0.000 0.453 238 S N -0.129 115.618 115.700 0.079 0.000 2.402 238 S HA -0.107 4.363 4.470 -0.000 0.000 0.229 238 S C 1.830 176.492 174.600 0.103 0.000 1.021 238 S CA 0.790 59.036 58.200 0.077 0.000 0.974 238 S CB -0.128 63.116 63.200 0.074 0.000 0.800 238 S HN 0.477 nan 8.310 nan 0.000 0.484 239 A N 1.940 124.848 122.820 0.147 0.000 1.858 239 A HA -0.006 4.314 4.320 -0.000 0.000 0.216 239 A C 2.053 179.787 177.584 0.251 0.000 1.190 239 A CA 1.052 53.216 52.037 0.213 0.000 0.617 239 A CB -0.907 18.251 19.000 0.263 0.000 0.827 239 A HN 0.431 nan 8.150 nan 0.000 0.443 240 L N -0.419 120.927 121.223 0.205 0.000 2.089 240 L HA -0.250 4.090 4.340 -0.000 0.000 0.213 240 L C 2.673 179.550 176.870 0.012 0.000 1.079 240 L CA 2.533 57.364 54.840 -0.016 0.000 0.758 240 L CB -1.156 40.803 42.059 -0.167 0.000 0.891 240 L HN 0.453 nan 8.230 nan 0.000 0.433 241 A N -0.591 122.251 122.820 0.037 0.000 1.854 241 A HA -0.235 4.085 4.320 -0.000 0.000 0.214 241 A C 2.214 179.836 177.584 0.063 0.000 1.192 241 A CA 1.315 53.373 52.037 0.036 0.000 0.611 241 A CB -0.598 18.418 19.000 0.027 0.000 0.832 241 A HN 0.543 nan 8.150 nan 0.000 0.442 242 E N -0.324 119.924 120.200 0.079 0.000 2.153 242 E HA -0.131 4.219 4.350 -0.000 0.000 0.194 242 E C 1.486 178.140 176.600 0.090 0.000 0.988 242 E CA 1.180 57.627 56.400 0.078 0.000 0.811 242 E CB -0.106 29.643 29.700 0.081 0.000 0.746 242 E HN 0.259 nan 8.360 nan 0.000 0.466 243 V N 0.359 120.352 119.914 0.132 0.000 3.444 243 V HA -0.041 4.079 4.120 -0.000 0.000 0.271 243 V C 1.784 177.929 176.094 0.085 0.000 1.188 243 V CA 1.126 63.511 62.300 0.141 0.000 1.168 243 V CB -0.192 31.798 31.823 0.279 0.000 0.810 243 V HN 0.442 nan 8.190 nan 0.000 0.500 244 A N -0.538 122.332 122.820 0.083 0.000 1.930 244 A HA -0.053 4.267 4.320 -0.000 0.000 0.215 244 A C 1.854 179.453 177.584 0.025 0.000 1.176 244 A CA 1.009 53.083 52.037 0.061 0.000 0.632 244 A CB -0.185 18.857 19.000 0.070 0.000 0.819 244 A HN 0.609 nan 8.150 nan 0.000 0.445 245 E N 0.002 120.218 120.200 0.026 0.000 2.368 245 E HA 0.065 4.415 4.350 -0.000 0.000 0.188 245 E C 0.177 176.783 176.600 0.008 0.000 1.061 245 E CA -0.411 55.998 56.400 0.015 0.000 0.933 245 E CB 0.253 29.964 29.700 0.018 0.000 1.091 245 E HN 0.312 nan 8.360 nan 0.000 0.458 246 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 -0.002 0.000 0.921 246 R CB 0.000 30.298 30.300 -0.003 0.000 0.687 246 R HN 0.000 nan 8.270 nan 0.000 0.535