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 1k9m_1_E DATA FIRST_RESID 1 DATA SEQUENCE MQATIYDLDG NTDGEVDLPD VFETPVRSDL IGKAVRAAQA NRKQDYGSDE DATA SEQUENCE YAGLRTPAES FGSGRGQAHV PKLDGRARRV 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 0.000 176.262 176.300 -0.064 0.000 1.140 1 M CA 0.000 55.274 55.300 -0.043 0.000 0.988 1 M CB 0.000 32.574 32.600 -0.044 0.000 1.302 2 Q N 0.990 120.752 119.800 -0.064 0.000 2.235 2 Q HA 0.819 5.159 4.340 -0.000 0.000 0.256 2 Q C -1.045 174.898 176.000 -0.094 0.000 0.951 2 Q CA -0.637 55.123 55.803 -0.072 0.000 0.890 2 Q CB 1.747 30.453 28.738 -0.053 0.000 1.279 2 Q HN 0.610 nan 8.270 nan 0.000 0.444 3 A N 1.432 124.189 122.820 -0.105 0.000 2.363 3 A HA 0.533 4.853 4.320 -0.000 0.000 0.296 3 A C -0.658 176.880 177.584 -0.077 0.000 1.237 3 A CA -0.821 51.146 52.037 -0.117 0.000 0.773 3 A CB 0.572 19.463 19.000 -0.183 0.000 1.153 3 A HN 0.644 nan 8.150 nan 0.000 0.473 4 T N 4.220 118.751 114.554 -0.039 0.000 2.750 4 T HA 0.256 4.606 4.350 -0.000 0.000 0.286 4 T C 0.501 175.163 174.700 -0.063 0.000 0.911 4 T CA 0.528 62.584 62.100 -0.073 0.000 1.130 4 T CB -0.761 68.075 68.868 -0.055 0.000 0.873 4 T HN 0.456 nan 8.240 nan 0.000 0.536 5 I N 3.658 124.157 120.570 -0.119 0.000 2.588 5 I HA 0.203 4.373 4.170 -0.000 0.000 0.283 5 I C -0.212 175.785 176.117 -0.201 0.000 1.119 5 I CA -0.326 60.940 61.300 -0.056 0.000 1.419 5 I CB 0.342 38.312 38.000 -0.050 0.000 1.394 5 I HN 0.505 nan 8.210 nan 0.000 0.562 6 Y N 3.821 124.110 120.300 -0.018 0.000 2.468 6 Y HA 0.266 4.816 4.550 -0.000 0.000 0.342 6 Y C 0.307 176.214 175.900 0.011 0.000 1.021 6 Y CA -1.026 57.070 58.100 -0.006 0.000 1.079 6 Y CB 1.199 39.652 38.460 -0.012 0.000 1.226 6 Y HN 0.558 nan 8.280 nan 0.000 0.460 7 D N 1.308 121.793 120.400 0.141 0.000 2.432 7 D HA 0.118 4.758 4.640 -0.000 0.000 0.258 7 D C 0.534 176.916 176.300 0.137 0.000 1.146 7 D CA -0.470 53.595 54.000 0.108 0.000 1.015 7 D CB 1.160 41.996 40.800 0.060 0.000 1.107 7 D HN 0.601 nan 8.370 nan 0.000 0.529 8 L N -0.178 121.117 121.223 0.119 0.000 2.721 8 L HA -0.067 4.273 4.340 -0.000 0.000 0.241 8 L C 0.659 177.590 176.870 0.101 0.000 1.168 8 L CA 0.714 55.629 54.840 0.125 0.000 0.866 8 L CB -0.487 41.640 42.059 0.113 0.000 0.996 8 L HN 0.309 nan 8.230 nan 0.000 0.451 9 D N -0.242 120.216 120.400 0.096 0.000 2.449 9 D HA 0.122 4.762 4.640 -0.000 0.000 0.210 9 D C 1.575 177.935 176.300 0.099 0.000 1.094 9 D CA 0.963 55.011 54.000 0.080 0.000 0.846 9 D CB 1.172 42.009 40.800 0.061 0.000 1.003 9 D HN 0.311 nan 8.370 nan 0.000 0.504 10 G N 1.440 110.329 108.800 0.148 0.000 2.141 10 G HA2 -0.214 3.746 3.960 -0.000 0.000 0.231 10 G HA3 -0.214 3.746 3.960 -0.000 0.000 0.231 10 G C 0.029 175.117 174.900 0.314 0.000 0.984 10 G CA -0.454 44.772 45.100 0.209 0.000 0.660 10 G HN 0.140 nan 8.290 nan 0.000 0.525 11 N N 1.505 120.321 118.700 0.195 0.000 2.430 11 N HA 0.508 5.248 4.740 -0.000 0.000 0.292 11 N C 0.741 176.204 175.510 -0.078 0.000 1.051 11 N CA 0.425 53.526 53.050 0.085 0.000 0.917 11 N CB 1.361 39.870 38.487 0.038 0.000 1.164 11 N HN 0.523 nan 8.380 nan 0.000 0.484 12 T N -1.556 112.854 114.554 -0.241 0.000 2.939 12 T HA -0.029 4.321 4.350 -0.000 0.000 0.319 12 T C 0.132 174.682 174.700 -0.249 0.000 1.082 12 T CA -0.082 61.742 62.100 -0.460 0.000 1.133 12 T CB 0.714 69.381 68.868 -0.335 0.000 1.019 12 T HN 0.505 nan 8.240 nan 0.000 0.548 13 D N 1.416 121.667 120.400 -0.248 0.000 3.118 13 D HA 0.371 5.011 4.640 -0.000 0.000 0.286 13 D C 0.655 176.887 176.300 -0.112 0.000 1.255 13 D CA 0.437 54.359 54.000 -0.129 0.000 0.748 13 D CB -0.028 40.725 40.800 -0.079 0.000 1.332 13 D HN 1.249 nan 8.370 nan 0.000 0.575 14 G N 1.947 110.678 108.800 -0.114 0.000 2.615 14 G HA2 -0.123 3.837 3.960 -0.000 0.000 0.218 14 G HA3 -0.123 3.837 3.960 -0.000 0.000 0.218 14 G C -0.737 174.101 174.900 -0.104 0.000 1.339 14 G CA 0.021 45.068 45.100 -0.088 0.000 0.884 14 G HN 0.607 nan 8.290 nan 0.000 0.559 15 E N -2.639 117.515 120.200 -0.078 0.000 2.401 15 E HA 0.572 4.922 4.350 -0.000 0.000 0.283 15 E C -1.066 175.496 176.600 -0.062 0.000 1.053 15 E CA -1.101 55.253 56.400 -0.077 0.000 0.842 15 E CB 1.421 31.073 29.700 -0.080 0.000 1.222 15 E HN 1.053 nan 8.360 nan 0.000 0.429 16 V N 0.668 120.541 119.914 -0.068 0.000 3.103 16 V HA 0.372 4.492 4.120 -0.000 0.000 0.318 16 V C -0.509 175.536 176.094 -0.081 0.000 1.114 16 V CA -1.001 61.260 62.300 -0.065 0.000 1.020 16 V CB 1.831 33.616 31.823 -0.063 0.000 1.085 16 V HN 0.718 nan 8.190 nan 0.000 0.446 17 D N 1.944 122.302 120.400 -0.071 0.000 2.312 17 D HA 0.261 4.901 4.640 -0.000 0.000 0.252 17 D C -0.266 175.968 176.300 -0.111 0.000 1.150 17 D CA -0.237 53.718 54.000 -0.075 0.000 0.870 17 D CB 1.793 42.565 40.800 -0.048 0.000 1.153 17 D HN 0.298 nan 8.370 nan 0.000 0.457 18 L N 5.772 126.906 121.223 -0.148 0.000 2.456 18 L HA 0.162 4.502 4.340 -0.000 0.000 0.277 18 L C -1.966 174.835 176.870 -0.116 0.000 1.124 18 L CA -1.064 53.628 54.840 -0.247 0.000 0.880 18 L CB 0.015 41.901 42.059 -0.288 0.000 1.192 18 L HN 0.170 nan 8.230 nan 0.000 0.463 19 P HA -0.049 nan 4.420 nan 0.000 0.269 19 P C -0.097 177.290 177.300 0.144 0.000 1.205 19 P CA -0.066 63.076 63.100 0.070 0.000 0.780 19 P CB 0.701 32.475 31.700 0.123 0.000 0.858 20 D N 0.703 121.157 120.400 0.089 0.000 2.133 20 D HA -0.147 4.493 4.640 -0.000 0.000 0.195 20 D C 1.829 178.175 176.300 0.077 0.000 0.997 20 D CA 1.679 55.721 54.000 0.071 0.000 0.840 20 D CB -0.801 40.020 40.800 0.036 0.000 0.947 20 D HN 0.301 nan 8.370 nan 0.000 0.452 21 V N -0.990 118.959 119.914 0.059 0.000 2.453 21 V HA -0.261 3.859 4.120 -0.000 0.000 0.252 21 V C 1.987 178.011 176.094 -0.115 0.000 1.068 21 V CA 1.377 63.645 62.300 -0.053 0.000 1.070 21 V CB -1.367 30.373 31.823 -0.139 0.000 0.664 21 V HN -0.022 nan 8.190 nan 0.000 0.461 22 F N 1.097 121.014 119.950 -0.055 0.000 2.722 22 F HA 0.129 4.656 4.527 -0.000 0.000 0.298 22 F C 2.187 177.963 175.800 -0.039 0.000 1.175 22 F CA 1.144 59.108 58.000 -0.059 0.000 1.462 22 F CB -0.522 38.417 39.000 -0.101 0.000 1.111 22 F HN 0.298 nan 8.300 nan 0.000 0.592 23 E N -1.258 118.997 120.200 0.093 0.000 2.498 23 E HA 0.065 4.415 4.350 -0.000 0.000 0.203 23 E C 0.427 177.037 176.600 0.016 0.000 1.013 23 E CA -0.027 56.405 56.400 0.053 0.000 0.927 23 E CB 0.346 30.074 29.700 0.046 0.000 1.012 23 E HN 0.056 nan 8.360 nan 0.000 0.482 24 T N 4.445 118.992 114.554 -0.010 0.000 2.902 24 T HA 0.043 4.393 4.350 -0.000 0.000 0.301 24 T C -2.266 172.426 174.700 -0.015 0.000 1.012 24 T CA -0.878 61.209 62.100 -0.023 0.000 1.151 24 T CB 0.497 69.334 68.868 -0.052 0.000 0.946 24 T HN 0.044 nan 8.240 nan 0.000 0.542 25 P HA 0.060 nan 4.420 nan 0.000 0.262 25 P C -0.234 177.063 177.300 -0.005 0.000 1.199 25 P CA -0.236 62.863 63.100 -0.002 0.000 0.763 25 P CB 0.249 31.948 31.700 -0.001 0.000 0.790 26 V N 5.513 125.427 119.914 -0.000 0.000 2.475 26 V HA -0.058 4.062 4.120 -0.000 0.000 0.292 26 V C 1.309 177.402 176.094 -0.000 0.000 1.003 26 V CA 0.718 63.017 62.300 -0.001 0.000 1.120 26 V CB -0.755 31.073 31.823 0.009 0.000 0.937 26 V HN 0.493 nan 8.190 nan 0.000 0.476 27 R N 3.876 124.374 120.500 -0.004 0.000 2.396 27 R HA 0.267 4.607 4.340 -0.000 0.000 0.292 27 R C 1.344 177.644 176.300 -0.001 0.000 1.240 27 R CA 0.383 56.481 56.100 -0.003 0.000 1.270 27 R CB 0.648 30.944 30.300 -0.006 0.000 1.108 27 R HN 0.819 nan 8.270 nan 0.000 0.573 28 S N 1.429 117.131 115.700 0.003 0.000 2.442 28 S HA -0.190 4.280 4.470 -0.000 0.000 0.236 28 S C 1.309 175.911 174.600 0.003 0.000 1.007 28 S CA 1.243 59.445 58.200 0.004 0.000 0.965 28 S CB -0.201 63.004 63.200 0.008 0.000 0.773 28 S HN 0.722 nan 8.310 nan 0.000 0.504 29 D N 2.249 122.650 120.400 0.002 0.000 2.117 29 D HA -0.121 4.519 4.640 -0.000 0.000 0.198 29 D C 2.084 178.384 176.300 -0.000 0.000 0.982 29 D CA 0.912 54.913 54.000 0.001 0.000 0.828 29 D CB -0.579 40.222 40.800 0.001 0.000 0.967 29 D HN 0.478 nan 8.370 nan 0.000 0.464 30 L N 0.252 121.474 121.223 -0.002 0.000 2.109 30 L HA -0.039 4.301 4.340 -0.000 0.000 0.207 30 L C 2.895 179.763 176.870 -0.004 0.000 1.086 30 L CA 0.528 55.365 54.840 -0.003 0.000 0.760 30 L CB -0.324 41.732 42.059 -0.006 0.000 0.910 30 L HN -0.036 nan 8.230 nan 0.000 0.437 31 I N 0.158 120.725 120.570 -0.004 0.000 2.127 31 I HA -0.241 3.929 4.170 -0.000 0.000 0.241 31 I C 2.689 178.806 176.117 -0.000 0.000 1.075 31 I CA 1.578 62.877 61.300 -0.003 0.000 1.334 31 I CB -0.980 37.020 38.000 -0.001 0.000 1.040 31 I HN 0.282 nan 8.210 nan 0.000 0.405 32 G N 0.861 109.662 108.800 0.001 0.000 2.476 32 G HA2 -0.342 3.618 3.960 -0.000 0.000 0.218 32 G HA3 -0.342 3.618 3.960 -0.000 0.000 0.218 32 G C 1.705 176.607 174.900 0.002 0.000 1.164 32 G CA 1.173 46.274 45.100 0.002 0.000 0.768 32 G HN 0.345 nan 8.290 nan 0.000 0.560 33 K N 0.565 120.966 120.400 0.001 0.000 2.097 33 K HA 0.063 4.383 4.320 -0.000 0.000 0.206 33 K C 2.766 179.367 176.600 0.001 0.000 1.049 33 K CA 1.254 57.542 56.287 0.001 0.000 0.933 33 K CB -0.298 32.202 32.500 0.000 0.000 0.717 33 K HN 0.231 nan 8.250 nan 0.000 0.442 34 A N 0.481 123.301 122.820 -0.000 0.000 1.930 34 A HA -0.076 4.244 4.320 -0.000 0.000 0.217 34 A C 2.168 179.753 177.584 0.002 0.000 1.175 34 A CA 1.413 53.450 52.037 -0.000 0.000 0.627 34 A CB -0.431 18.567 19.000 -0.003 0.000 0.815 34 A HN 0.170 nan 8.150 nan 0.000 0.443 35 V N -0.374 119.541 119.914 0.002 0.000 2.453 35 V HA -0.193 3.927 4.120 -0.000 0.000 0.247 35 V C 2.566 178.663 176.094 0.005 0.000 1.048 35 V CA 2.015 64.317 62.300 0.004 0.000 1.049 35 V CB -0.766 31.059 31.823 0.005 0.000 0.672 35 V HN 0.529 nan 8.190 nan 0.000 0.457 36 R N 0.014 120.516 120.500 0.005 0.000 2.073 36 R HA -0.167 4.173 4.340 -0.000 0.000 0.234 36 R C 2.441 178.745 176.300 0.007 0.000 1.134 36 R CA 1.680 57.783 56.100 0.006 0.000 0.952 36 R CB -0.554 29.749 30.300 0.005 0.000 0.850 36 R HN 0.521 nan 8.270 nan 0.000 0.433 37 A N 0.659 123.483 122.820 0.006 0.000 1.883 37 A HA -0.179 4.141 4.320 -0.000 0.000 0.217 37 A C 2.315 179.903 177.584 0.007 0.000 1.186 37 A CA 1.907 53.948 52.037 0.006 0.000 0.624 37 A CB -0.819 18.184 19.000 0.004 0.000 0.822 37 A HN 0.490 nan 8.150 nan 0.000 0.444 38 A N -0.999 121.825 122.820 0.006 0.000 1.902 38 A HA -0.208 4.112 4.320 -0.000 0.000 0.217 38 A C 2.138 179.728 177.584 0.009 0.000 1.181 38 A CA 1.690 53.731 52.037 0.007 0.000 0.623 38 A CB -0.528 18.475 19.000 0.006 0.000 0.818 38 A HN 0.668 nan 8.150 nan 0.000 0.443 39 Q N -0.895 118.910 119.800 0.009 0.000 2.123 39 Q HA -0.015 4.325 4.340 -0.000 0.000 0.199 39 Q C 2.438 178.446 176.000 0.013 0.000 0.966 39 Q CA 1.105 56.913 55.803 0.010 0.000 0.845 39 Q CB -0.306 28.438 28.738 0.009 0.000 0.907 39 Q HN 0.685 nan 8.270 nan 0.000 0.439 40 A N 1.696 124.524 122.820 0.014 0.000 1.873 40 A HA -0.182 4.138 4.320 -0.000 0.000 0.215 40 A C 1.704 179.300 177.584 0.020 0.000 1.186 40 A CA 1.344 53.392 52.037 0.019 0.000 0.616 40 A CB -0.498 18.512 19.000 0.017 0.000 0.823 40 A HN 0.305 nan 8.150 nan 0.000 0.442 41 N N 0.240 118.950 118.700 0.016 0.000 2.430 41 N HA -0.169 4.571 4.740 -0.000 0.000 0.186 41 N C 1.437 176.957 175.510 0.017 0.000 1.032 41 N CA 1.546 54.606 53.050 0.016 0.000 0.893 41 N CB -0.338 38.156 38.487 0.012 0.000 0.957 41 N HN 0.812 nan 8.380 nan 0.000 0.442 42 R N -0.367 120.143 120.500 0.017 0.000 2.393 42 R HA 0.269 4.609 4.340 -0.000 0.000 0.244 42 R C -0.064 176.248 176.300 0.020 0.000 0.920 42 R CA -0.307 55.803 56.100 0.017 0.000 1.076 42 R CB 0.222 30.529 30.300 0.013 0.000 1.119 42 R HN -0.245 nan 8.270 nan 0.000 0.524 43 K N 1.991 122.407 120.400 0.026 0.000 2.270 43 K HA 0.142 4.462 4.320 -0.000 0.000 0.276 43 K C -0.398 176.233 176.600 0.050 0.000 1.023 43 K CA -0.062 56.245 56.287 0.035 0.000 0.955 43 K CB 1.058 33.585 32.500 0.046 0.000 0.975 43 K HN 0.186 nan 8.250 nan 0.000 0.471 44 Q N 1.294 121.128 119.800 0.056 0.000 2.230 44 Q HA 0.182 4.522 4.340 -0.000 0.000 0.248 44 Q C -0.691 175.399 176.000 0.150 0.000 0.915 44 Q CA -0.781 55.067 55.803 0.075 0.000 0.900 44 Q CB 1.120 29.890 28.738 0.052 0.000 1.229 44 Q HN 0.457 nan 8.270 nan 0.000 0.439 45 D N 1.407 121.885 120.400 0.130 0.000 2.382 45 D HA 0.199 4.839 4.640 -0.000 0.000 0.245 45 D C -0.751 175.682 176.300 0.223 0.000 1.120 45 D CA 0.539 54.623 54.000 0.140 0.000 0.890 45 D CB 0.445 41.274 40.800 0.049 0.000 1.201 45 D HN 0.372 nan 8.370 nan 0.000 0.433 46 Y N -1.193 119.108 120.300 0.003 0.000 2.829 46 Y HA 0.765 5.315 4.550 -0.000 0.000 0.322 46 Y C -0.216 175.686 175.900 0.003 0.000 1.357 46 Y CA -1.227 56.875 58.100 0.004 0.000 1.081 46 Y CB 1.391 39.854 38.460 0.004 0.000 1.339 46 Y HN 0.509 nan 8.280 nan 0.000 0.469 47 G N 0.321 109.134 108.800 0.021 0.000 2.368 47 G HA2 0.429 4.389 3.960 -0.000 0.000 0.303 47 G HA3 0.429 4.389 3.960 -0.000 0.000 0.303 47 G C -1.453 173.460 174.900 0.022 0.000 1.590 47 G CA -0.586 44.461 45.100 -0.089 0.000 0.938 47 G HN 1.137 nan 8.290 nan 0.000 0.675 48 S N 0.575 116.283 115.700 0.013 0.000 2.600 48 S HA 0.481 4.951 4.470 -0.000 0.000 0.265 48 S C 0.216 174.823 174.600 0.012 0.000 1.325 48 S CA -0.434 57.783 58.200 0.028 0.000 1.002 48 S CB 1.491 64.706 63.200 0.026 0.000 0.921 48 S HN 0.768 nan 8.310 nan 0.000 0.554 49 D N 0.938 121.354 120.400 0.027 0.000 2.487 49 D HA -0.030 4.610 4.640 -0.000 0.000 0.243 49 D C 1.192 177.494 176.300 0.003 0.000 1.154 49 D CA 0.135 54.155 54.000 0.033 0.000 0.876 49 D CB 0.515 41.351 40.800 0.060 0.000 1.161 49 D HN 0.554 nan 8.370 nan 0.000 0.478 50 E N 3.274 123.454 120.200 -0.034 0.000 2.114 50 E HA -0.260 4.090 4.350 -0.000 0.000 0.199 50 E C 0.960 177.406 176.600 -0.257 0.000 1.008 50 E CA 1.373 57.669 56.400 -0.173 0.000 0.810 50 E CB -0.182 29.364 29.700 -0.256 0.000 0.739 50 E HN 0.697 nan 8.360 nan 0.000 0.456 51 Y N -0.054 120.244 120.300 -0.003 0.000 2.571 51 Y HA 0.324 4.874 4.550 -0.000 0.000 0.275 51 Y C 0.647 176.545 175.900 -0.004 0.000 1.179 51 Y CA -0.419 57.679 58.100 -0.004 0.000 1.242 51 Y CB 0.539 38.997 38.460 -0.004 0.000 1.126 51 Y HN -0.130 nan 8.280 nan 0.000 0.524 52 A N 0.530 123.413 122.820 0.105 0.000 2.515 52 A HA 0.408 4.728 4.320 -0.000 0.000 0.263 52 A C 1.521 179.137 177.584 0.053 0.000 1.096 52 A CA 0.930 53.009 52.037 0.069 0.000 0.769 52 A CB -0.905 18.120 19.000 0.042 0.000 1.040 52 A HN 0.876 nan 8.150 nan 0.000 0.505 53 G N 1.445 110.277 108.800 0.054 0.000 2.175 53 G HA2 -0.239 3.721 3.960 -0.000 0.000 0.244 53 G HA3 -0.239 3.721 3.960 -0.000 0.000 0.244 53 G C 0.540 175.469 174.900 0.047 0.000 0.982 53 G CA 0.479 45.602 45.100 0.038 0.000 0.641 53 G HN 0.835 nan 8.290 nan 0.000 0.527 54 L N -0.434 120.839 121.223 0.084 0.000 2.640 54 L HA 0.334 4.674 4.340 -0.000 0.000 0.230 54 L C 1.621 178.541 176.870 0.084 0.000 1.123 54 L CA -0.262 54.639 54.840 0.101 0.000 0.900 54 L CB 0.291 42.459 42.059 0.181 0.000 1.146 54 L HN 0.045 nan 8.230 nan 0.000 0.484 55 R N 0.854 121.388 120.500 0.057 0.000 3.688 55 R HA 0.192 4.532 4.340 -0.000 0.000 0.194 55 R C -0.187 176.112 176.300 -0.002 0.000 1.677 55 R CA 0.187 56.290 56.100 0.006 0.000 1.351 55 R CB -0.035 30.261 30.300 -0.007 0.000 1.338 55 R HN -0.042 nan 8.270 nan 0.000 0.731 56 T N -0.294 114.258 114.554 -0.003 0.000 2.907 56 T HA 0.239 4.589 4.350 -0.000 0.000 0.344 56 T C -2.525 172.166 174.700 -0.015 0.000 1.675 56 T CA -1.096 60.998 62.100 -0.010 0.000 1.076 56 T CB 1.582 70.448 68.868 -0.002 0.000 1.483 56 T HN 0.230 nan 8.240 nan 0.000 0.487 57 P HA 0.431 nan 4.420 nan 0.000 0.269 57 P C 0.364 177.634 177.300 -0.050 0.000 1.478 57 P CA -0.144 62.935 63.100 -0.035 0.000 1.045 57 P CB -0.188 31.489 31.700 -0.038 0.000 1.512 58 A N 0.919 123.713 122.820 -0.043 0.000 2.624 58 A HA -0.005 4.315 4.320 -0.000 0.000 0.231 58 A C 0.316 177.849 177.584 -0.086 0.000 1.034 58 A CA 0.790 52.791 52.037 -0.060 0.000 0.754 58 A CB -0.110 18.872 19.000 -0.031 0.000 0.953 58 A HN 0.310 nan 8.150 nan 0.000 0.509 59 E N 0.322 120.433 120.200 -0.149 0.000 2.393 59 E HA 0.445 4.795 4.350 -0.000 0.000 0.273 59 E C -1.022 175.436 176.600 -0.237 0.000 0.918 59 E CA -0.719 55.573 56.400 -0.180 0.000 0.773 59 E CB 2.098 31.667 29.700 -0.218 0.000 1.275 59 E HN 0.588 nan 8.360 nan 0.000 0.451 60 S N 0.727 116.325 115.700 -0.171 0.000 2.499 60 S HA 0.238 4.708 4.470 -0.000 0.000 0.279 60 S C 0.277 174.778 174.600 -0.166 0.000 1.219 60 S CA -0.420 57.715 58.200 -0.108 0.000 1.062 60 S CB 0.169 63.347 63.200 -0.037 0.000 0.978 60 S HN 0.459 nan 8.310 nan 0.000 0.489 61 F N 3.959 123.877 119.950 -0.054 0.000 2.502 61 F HA 0.234 4.761 4.527 -0.000 0.000 0.298 61 F C 1.923 177.648 175.800 -0.125 0.000 1.111 61 F CA 0.918 58.879 58.000 -0.064 0.000 1.445 61 F CB -0.567 38.413 39.000 -0.033 0.000 1.081 61 F HN 0.964 nan 8.300 nan 0.000 0.558 62 G N -0.191 108.563 108.800 -0.076 0.000 2.584 62 G HA2 -0.218 3.742 3.960 -0.000 0.000 0.229 62 G HA3 -0.218 3.742 3.960 -0.000 0.000 0.229 62 G C -0.163 174.578 174.900 -0.265 0.000 1.320 62 G CA -0.525 44.339 45.100 -0.394 0.000 0.891 62 G HN 0.212 nan 8.290 nan 0.000 0.573 63 S N 0.023 115.632 115.700 -0.152 0.000 2.614 63 S HA 0.605 5.075 4.470 -0.000 0.000 0.265 63 S C 1.391 176.025 174.600 0.056 0.000 1.303 63 S CA 1.284 59.549 58.200 0.107 0.000 1.000 63 S CB 1.212 64.502 63.200 0.150 0.000 0.935 63 S HN 2.587 nan 8.310 nan 0.000 0.551 64 G N 1.032 109.867 108.800 0.058 0.000 2.545 64 G HA2 -0.165 3.795 3.960 -0.000 0.000 0.195 64 G HA3 -0.165 3.795 3.960 -0.000 0.000 0.195 64 G C 0.315 175.213 174.900 -0.004 0.000 1.009 64 G CA -0.111 45.004 45.100 0.024 0.000 0.703 64 G HN 0.714 nan 8.290 nan 0.000 0.479 65 R N 0.454 120.945 120.500 -0.015 0.000 2.659 65 R HA 0.528 4.868 4.340 -0.000 0.000 0.418 65 R C 1.216 177.494 176.300 -0.037 0.000 1.076 65 R CA 0.364 56.429 56.100 -0.057 0.000 1.093 65 R CB 0.325 30.535 30.300 -0.149 0.000 1.400 65 R HN 1.442 nan 8.270 nan 0.000 0.583 66 G N 1.358 110.158 108.800 -0.000 0.000 2.305 66 G HA2 -0.358 3.602 3.960 -0.000 0.000 0.287 66 G HA3 -0.358 3.602 3.960 -0.000 0.000 0.287 66 G C -0.321 174.584 174.900 0.008 0.000 1.036 66 G CA 0.695 45.798 45.100 0.005 0.000 0.887 66 G HN 0.534 nan 8.290 nan 0.000 0.505 67 Q N -0.891 118.929 119.800 0.033 0.000 2.377 67 Q HA 0.746 5.086 4.340 -0.000 0.000 0.271 67 Q C 0.348 176.413 176.000 0.109 0.000 1.077 67 Q CA -0.083 55.748 55.803 0.047 0.000 0.820 67 Q CB 1.700 30.453 28.738 0.025 0.000 1.347 67 Q HN 0.902 nan 8.270 nan 0.000 0.444 68 A N 1.722 124.592 122.820 0.084 0.000 2.386 68 A HA 0.148 4.468 4.320 -0.000 0.000 0.248 68 A C -0.795 176.915 177.584 0.209 0.000 1.082 68 A CA -0.029 52.056 52.037 0.079 0.000 0.789 68 A CB 0.012 19.030 19.000 0.030 0.000 1.025 68 A HN 0.901 nan 8.150 nan 0.000 0.490 69 H N 0.787 119.884 119.070 0.046 0.000 3.392 69 H HA 0.289 4.845 4.556 -0.000 0.000 0.253 69 H C -0.679 174.678 175.328 0.047 0.000 1.682 69 H CA -0.416 55.664 56.048 0.055 0.000 1.535 69 H CB -0.382 29.402 29.762 0.038 0.000 1.823 69 H HN 0.269 nan 8.280 nan 0.000 0.576 70 V N 3.882 123.899 119.914 0.172 0.000 2.680 70 V HA 0.212 4.332 4.120 -0.000 0.000 0.309 70 V C -2.096 174.049 176.094 0.085 0.000 1.052 70 V CA -2.363 60.001 62.300 0.106 0.000 0.908 70 V CB 2.170 34.045 31.823 0.087 0.000 1.001 70 V HN 0.441 nan 8.190 nan 0.000 0.431 71 P HA 0.295 nan 4.420 nan 0.000 0.267 71 P C -0.803 176.507 177.300 0.016 0.000 1.205 71 P CA 0.096 63.195 63.100 -0.002 0.000 0.765 71 P CB 0.444 32.139 31.700 -0.009 0.000 0.828 72 K N 2.242 122.637 120.400 -0.009 0.000 2.482 72 K HA 0.747 5.067 4.320 -0.000 0.000 0.257 72 K C -1.497 175.097 176.600 -0.010 0.000 0.969 72 K CA -0.887 55.427 56.287 0.044 0.000 0.842 72 K CB 1.924 34.540 32.500 0.193 0.000 1.359 72 K HN 0.192 nan 8.250 nan 0.000 0.441 73 L N 1.759 123.000 121.223 0.029 0.000 2.493 73 L HA 0.320 4.660 4.340 -0.000 0.000 0.265 73 L C -1.318 175.579 176.870 0.045 0.000 0.954 73 L CA 0.039 54.885 54.840 0.011 0.000 0.844 73 L CB 1.886 43.941 42.059 -0.007 0.000 1.302 73 L HN 0.692 nan 8.230 nan 0.000 0.405 74 D N 4.005 124.439 120.400 0.056 0.000 2.811 74 D HA -0.188 4.452 4.640 -0.000 0.000 0.231 74 D C 1.072 177.416 176.300 0.075 0.000 1.157 74 D CA 1.798 55.834 54.000 0.060 0.000 0.716 74 D CB -1.095 39.727 40.800 0.035 0.000 1.077 74 D HN 1.269 nan 8.370 nan 0.000 0.428 75 G N -0.236 108.637 108.800 0.121 0.000 2.179 75 G HA2 -0.387 3.573 3.960 -0.000 0.000 0.257 75 G HA3 -0.387 3.573 3.960 -0.000 0.000 0.257 75 G C 0.278 175.229 174.900 0.086 0.000 1.010 75 G CA 0.659 45.831 45.100 0.120 0.000 0.736 75 G HN 0.628 nan 8.290 nan 0.000 0.513 76 R N 0.006 120.553 120.500 0.078 0.000 2.480 76 R HA 0.700 5.040 4.340 -0.000 0.000 0.306 76 R C 0.636 176.970 176.300 0.057 0.000 0.958 76 R CA 0.069 56.202 56.100 0.055 0.000 0.861 76 R CB 1.043 31.366 30.300 0.038 0.000 1.171 76 R HN 0.632 nan 8.270 nan 0.000 0.445 77 A N 3.560 126.411 122.820 0.053 0.000 2.406 77 A HA 0.489 4.808 4.320 -0.000 0.000 0.243 77 A C -0.226 177.377 177.584 0.032 0.000 1.082 77 A CA 0.177 52.243 52.037 0.049 0.000 0.786 77 A CB 0.466 19.494 19.000 0.046 0.000 1.029 77 A HN 0.845 nan 8.150 nan 0.000 0.495 78 R N -1.164 119.351 120.500 0.025 0.000 2.741 78 R HA 0.489 4.829 4.340 -0.000 0.000 0.276 78 R C 0.708 177.015 176.300 0.011 0.000 1.028 78 R CA -0.168 55.942 56.100 0.016 0.000 0.865 78 R CB 1.009 31.317 30.300 0.013 0.000 1.268 78 R HN 1.006 nan 8.270 nan 0.000 0.475 79 R N -0.433 120.074 120.500 0.010 0.000 1.200 79 R HA -0.227 4.113 4.340 -0.000 0.000 0.019 79 R C -0.034 176.267 176.300 0.001 0.000 0.961 79 R CA 2.016 58.121 56.100 0.008 0.000 1.980 79 R CB -1.928 28.376 30.300 0.007 0.000 0.141 79 R HN 0.453 nan 8.270 nan 0.000 0.730 80 V N -0.081 119.834 119.914 0.001 0.000 2.928 80 V HA 0.036 4.156 4.120 -0.000 0.000 0.307 80 V C -1.465 174.623 176.094 -0.011 0.000 1.105 80 V CA 0.088 62.385 62.300 -0.006 0.000 1.223 80 V CB 0.498 32.322 31.823 0.002 0.000 0.930 80 V HN 0.341 nan 8.190 nan 0.000 0.499 81 P HA -0.192 nan 4.420 nan 0.000 0.216 81 P C 1.538 178.829 177.300 -0.015 0.000 1.153 81 P CA 1.878 64.960 63.100 -0.031 0.000 0.858 81 P CB -0.085 31.581 31.700 -0.056 0.000 0.789 82 Q N -0.763 119.032 119.800 -0.009 0.000 2.373 82 Q HA 0.142 4.482 4.340 -0.000 0.000 0.206 82 Q C 0.123 176.126 176.000 0.005 0.000 0.942 82 Q CA 0.189 55.991 55.803 -0.001 0.000 0.953 82 Q CB -0.295 28.444 28.738 0.001 0.000 1.022 82 Q HN 0.032 nan 8.270 nan 0.000 0.502 83 A N 0.784 123.607 122.820 0.005 0.000 2.305 83 A HA 0.535 4.855 4.320 -0.000 0.000 0.322 83 A C -0.234 177.356 177.584 0.010 0.000 1.187 83 A CA -0.662 51.382 52.037 0.011 0.000 0.825 83 A CB 1.376 20.385 19.000 0.015 0.000 1.164 83 A HN 0.135 nan 8.150 nan 0.000 0.498 84 V N 4.044 123.965 119.914 0.012 0.000 2.599 84 V HA 0.147 4.267 4.120 -0.000 0.000 0.300 84 V C 0.580 176.682 176.094 0.013 0.000 1.034 84 V CA 0.468 62.775 62.300 0.012 0.000 1.115 84 V CB 0.428 32.258 31.823 0.012 0.000 0.934 84 V HN 1.042 nan 8.190 nan 0.000 0.485 85 K N 1.111 121.518 120.400 0.012 0.000 3.548 85 K HA -0.135 4.185 4.320 -0.000 0.000 0.296 85 K C 0.580 177.187 176.600 0.013 0.000 1.324 85 K CA 1.142 57.437 56.287 0.013 0.000 0.976 85 K CB -1.946 30.563 32.500 0.014 0.000 1.294 85 K HN 1.002 nan 8.250 nan 0.000 0.464 86 G N 1.278 110.084 108.800 0.010 0.000 2.580 86 G HA2 0.426 4.386 3.960 -0.000 0.000 0.278 86 G HA3 0.426 4.386 3.960 -0.000 0.000 0.278 86 G C 0.278 175.180 174.900 0.002 0.000 1.212 86 G CA -0.234 44.869 45.100 0.006 0.000 0.939 86 G HN 0.322 nan 8.290 nan 0.000 0.513 87 R N -1.375 119.123 120.500 -0.004 0.000 2.863 87 R HA 0.352 4.692 4.340 -0.000 0.000 0.273 87 R C -0.001 176.285 176.300 -0.024 0.000 1.057 87 R CA -0.139 55.954 56.100 -0.012 0.000 1.191 87 R CB 0.256 30.542 30.300 -0.024 0.000 1.104 87 R HN 0.293 nan 8.270 nan 0.000 0.519 88 S N 0.278 115.962 115.700 -0.026 0.000 2.411 88 S HA 0.311 4.781 4.470 -0.000 0.000 0.294 88 S C 1.207 175.766 174.600 -0.068 0.000 1.115 88 S CA -0.036 58.147 58.200 -0.028 0.000 1.071 88 S CB 0.929 64.126 63.200 -0.006 0.000 0.967 88 S HN 0.707 nan 8.310 nan 0.000 0.488 89 A N 4.816 127.570 122.820 -0.111 0.000 1.870 89 A HA -0.128 4.192 4.320 -0.000 0.000 0.219 89 A C 0.815 178.176 177.584 -0.371 0.000 1.224 89 A CA 1.556 53.428 52.037 -0.276 0.000 0.650 89 A CB -0.559 18.249 19.000 -0.321 0.000 0.836 89 A HN 0.907 nan 8.150 nan 0.000 0.454 90 H N -0.719 118.342 119.070 -0.015 0.000 2.716 90 H HA 0.390 4.946 4.556 -0.000 0.000 0.260 90 H C -2.570 172.745 175.328 -0.022 0.000 1.280 90 H CA -1.865 54.170 56.048 -0.022 0.000 1.506 90 H CB 0.456 30.207 29.762 -0.017 0.000 1.514 90 H HN 0.477 nan 8.280 nan 0.000 0.502 91 P HA 0.368 nan 4.420 nan 0.000 0.284 91 P C -2.758 174.532 177.300 -0.018 0.000 1.287 91 P CA -1.861 61.253 63.100 0.024 0.000 0.824 91 P CB 0.960 32.661 31.700 0.002 0.000 1.180 92 P HA 0.230 nan 4.420 nan 0.000 0.269 92 P C -0.669 176.504 177.300 -0.212 0.000 1.215 92 P CA 0.294 63.276 63.100 -0.196 0.000 0.780 92 P CB 0.315 31.873 31.700 -0.237 0.000 0.898 93 K N 0.902 121.141 120.400 -0.270 0.000 2.507 93 K HA 0.251 4.571 4.320 -0.000 0.000 0.251 93 K C 0.830 177.313 176.600 -0.195 0.000 0.943 93 K CA -0.506 55.671 56.287 -0.184 0.000 0.794 93 K CB 1.397 33.828 32.500 -0.116 0.000 1.188 93 K HN 0.182 nan 8.250 nan 0.000 0.428 94 T N 1.777 116.248 114.554 -0.138 0.000 2.778 94 T HA -0.158 4.192 4.350 -0.000 0.000 0.269 94 T C 0.963 175.619 174.700 -0.072 0.000 1.050 94 T CA 1.817 63.861 62.100 -0.093 0.000 1.137 94 T CB -0.021 68.820 68.868 -0.046 0.000 0.860 94 T HN 0.537 nan 8.240 nan 0.000 0.468 95 E N 0.953 121.112 120.200 -0.069 0.000 2.338 95 E HA 0.048 4.398 4.350 -0.000 0.000 0.197 95 E C 0.974 177.542 176.600 -0.052 0.000 1.007 95 E CA 0.411 56.781 56.400 -0.051 0.000 0.849 95 E CB -0.052 29.621 29.700 -0.046 0.000 0.774 95 E HN 0.413 nan 8.360 nan 0.000 0.506 96 K N 1.875 122.230 120.400 -0.075 0.000 2.448 96 K HA -0.060 4.260 4.320 -0.000 0.000 0.278 96 K C -0.458 176.117 176.600 -0.043 0.000 1.009 96 K CA -0.102 56.145 56.287 -0.067 0.000 0.995 96 K CB 0.437 32.879 32.500 -0.097 0.000 0.917 96 K HN -0.149 nan 8.250 nan 0.000 0.481 97 D N 4.021 124.404 120.400 -0.028 0.000 2.393 97 D HA 0.073 4.713 4.640 -0.000 0.000 0.232 97 D C -0.048 176.249 176.300 -0.006 0.000 1.192 97 D CA -0.012 53.980 54.000 -0.014 0.000 0.882 97 D CB 0.515 41.308 40.800 -0.011 0.000 1.038 97 D HN 0.476 nan 8.370 nan 0.000 0.499 98 R N 1.581 122.084 120.500 0.005 0.000 2.466 98 R HA 0.123 4.463 4.340 -0.000 0.000 0.279 98 R C 0.656 176.968 176.300 0.022 0.000 0.976 98 R CA -0.320 55.792 56.100 0.020 0.000 1.081 98 R CB 0.270 30.597 30.300 0.045 0.000 1.215 98 R HN 0.320 nan 8.270 nan 0.000 0.546 99 S N 0.186 115.894 115.700 0.013 0.000 2.617 99 S HA 0.533 5.003 4.470 -0.000 0.000 0.283 99 S C -0.105 174.500 174.600 0.008 0.000 1.189 99 S CA -0.774 57.433 58.200 0.012 0.000 1.036 99 S CB 1.363 64.569 63.200 0.009 0.000 1.014 99 S HN 0.086 nan 8.310 nan 0.000 0.522 100 L N 1.770 122.998 121.223 0.008 0.000 2.362 100 L HA 0.546 4.886 4.340 -0.000 0.000 0.275 100 L C -0.705 176.167 176.870 0.004 0.000 0.998 100 L CA -0.889 53.954 54.840 0.006 0.000 0.820 100 L CB 1.898 43.961 42.059 0.006 0.000 1.270 100 L HN 0.643 nan 8.230 nan 0.000 0.415 101 D N 2.057 122.458 120.400 0.002 0.000 2.348 101 D HA 0.718 5.358 4.640 -0.000 0.000 0.249 101 D C -1.039 175.262 176.300 0.001 0.000 1.110 101 D CA 0.041 54.042 54.000 0.002 0.000 0.967 101 D CB 1.721 42.521 40.800 0.001 0.000 1.139 101 D HN 0.117 nan 8.370 nan 0.000 0.466 102 L N 1.707 122.931 121.223 0.001 0.000 2.751 102 L HA 0.279 4.619 4.340 -0.000 0.000 0.261 102 L C -1.676 175.193 176.870 -0.000 0.000 0.927 102 L CA -0.636 54.204 54.840 0.000 0.000 0.968 102 L CB 1.449 43.508 42.059 0.000 0.000 1.432 102 L HN 0.206 nan 8.230 nan 0.000 0.439 103 N N 3.331 122.030 118.700 -0.001 0.000 2.412 103 N HA 0.054 4.794 4.740 -0.000 0.000 0.258 103 N C 0.570 176.079 175.510 -0.002 0.000 1.236 103 N CA 0.029 53.079 53.050 -0.001 0.000 0.882 103 N CB 0.686 39.172 38.487 -0.002 0.000 1.066 103 N HN 0.572 nan 8.380 nan 0.000 0.465 104 D N 2.220 122.619 120.400 -0.001 0.000 2.158 104 D HA -0.172 4.468 4.640 -0.000 0.000 0.197 104 D C 1.222 177.521 176.300 -0.003 0.000 0.995 104 D CA 1.394 55.393 54.000 -0.001 0.000 0.846 104 D CB 0.246 41.046 40.800 -0.000 0.000 0.941 104 D HN 0.531 nan 8.370 nan 0.000 0.456 105 K N 0.628 121.026 120.400 -0.003 0.000 2.026 105 K HA -0.141 4.179 4.320 -0.000 0.000 0.208 105 K C 2.162 178.759 176.600 -0.006 0.000 1.048 105 K CA 0.874 57.159 56.287 -0.004 0.000 0.929 105 K CB -0.092 32.406 32.500 -0.004 0.000 0.713 105 K HN 0.111 nan 8.250 nan 0.000 0.439 106 E N 0.663 120.860 120.200 -0.005 0.000 2.085 106 E HA -0.216 4.134 4.350 -0.000 0.000 0.194 106 E C 2.176 178.772 176.600 -0.006 0.000 0.994 106 E CA 1.118 57.515 56.400 -0.005 0.000 0.801 106 E CB 0.120 29.818 29.700 -0.004 0.000 0.743 106 E HN 0.142 nan 8.360 nan 0.000 0.453 107 R N 0.141 120.638 120.500 -0.005 0.000 2.075 107 R HA -0.142 4.198 4.340 -0.000 0.000 0.232 107 R C 2.301 178.595 176.300 -0.009 0.000 1.126 107 R CA 1.623 57.720 56.100 -0.006 0.000 0.963 107 R CB 0.027 30.325 30.300 -0.004 0.000 0.858 107 R HN 0.239 nan 8.270 nan 0.000 0.435 108 Q N 0.168 119.963 119.800 -0.009 0.000 2.119 108 Q HA -0.166 4.174 4.340 -0.000 0.000 0.201 108 Q C 2.059 178.047 176.000 -0.019 0.000 0.972 108 Q CA 1.089 56.884 55.803 -0.013 0.000 0.847 108 Q CB -0.112 28.621 28.738 -0.009 0.000 0.903 108 Q HN 0.221 nan 8.270 nan 0.000 0.433 109 L N 0.643 121.856 121.223 -0.017 0.000 2.131 109 L HA -0.077 4.263 4.340 -0.000 0.000 0.210 109 L C 2.049 178.904 176.870 -0.025 0.000 1.092 109 L CA 1.913 56.741 54.840 -0.021 0.000 0.759 109 L CB -0.697 41.353 42.059 -0.015 0.000 0.903 109 L HN 0.104 nan 8.230 nan 0.000 0.435 110 A N -1.450 121.358 122.820 -0.020 0.000 1.968 110 A HA -0.052 4.268 4.320 -0.000 0.000 0.217 110 A C 2.223 179.790 177.584 -0.028 0.000 1.169 110 A CA 1.505 53.530 52.037 -0.020 0.000 0.638 110 A CB -0.809 18.184 19.000 -0.013 0.000 0.812 110 A HN 0.281 nan 8.150 nan 0.000 0.446 111 V N 0.007 119.903 119.914 -0.029 0.000 2.307 111 V HA -0.256 3.864 4.120 -0.000 0.000 0.245 111 V C 2.633 178.688 176.094 -0.065 0.000 1.045 111 V CA 2.256 64.534 62.300 -0.036 0.000 1.024 111 V CB -0.790 31.016 31.823 -0.027 0.000 0.651 111 V HN 0.530 nan 8.190 nan 0.000 0.449 112 R N -0.003 120.455 120.500 -0.070 0.000 2.073 112 R HA -0.163 4.177 4.340 -0.000 0.000 0.234 112 R C 2.685 178.913 176.300 -0.119 0.000 1.134 112 R CA 1.717 57.752 56.100 -0.108 0.000 0.952 112 R CB -0.727 29.525 30.300 -0.079 0.000 0.850 112 R HN 0.459 nan 8.270 nan 0.000 0.433 113 S N 0.219 115.875 115.700 -0.074 0.000 2.383 113 S HA -0.166 4.304 4.470 -0.000 0.000 0.229 113 S C 2.001 176.565 174.600 -0.060 0.000 1.030 113 S CA 1.318 59.483 58.200 -0.059 0.000 1.002 113 S CB -0.160 63.020 63.200 -0.033 0.000 0.829 113 S HN 0.462 nan 8.310 nan 0.000 0.467 114 A N 0.985 123.772 122.820 -0.055 0.000 1.930 114 A HA 0.098 4.418 4.320 -0.000 0.000 0.217 114 A C 2.058 179.607 177.584 -0.058 0.000 1.175 114 A CA 1.155 53.170 52.037 -0.037 0.000 0.627 114 A CB -0.700 18.286 19.000 -0.024 0.000 0.815 114 A HN 0.504 nan 8.150 nan 0.000 0.443 115 L N -0.085 121.059 121.223 -0.132 0.000 1.989 115 L HA -0.147 4.193 4.340 -0.000 0.000 0.211 115 L C 2.905 179.576 176.870 -0.333 0.000 1.071 115 L CA 2.173 56.852 54.840 -0.269 0.000 0.749 115 L CB -1.193 40.586 42.059 -0.466 0.000 0.890 115 L HN 0.391 nan 8.230 nan 0.000 0.431 116 A N -1.045 121.599 122.820 -0.293 0.000 1.978 116 A HA -0.147 4.173 4.320 -0.000 0.000 0.220 116 A C 2.372 179.970 177.584 0.022 0.000 1.170 116 A CA 1.740 53.709 52.037 -0.113 0.000 0.636 116 A CB -0.935 18.020 19.000 -0.075 0.000 0.810 116 A HN 0.485 nan 8.150 nan 0.000 0.448 117 A N -1.230 121.593 122.820 0.005 0.000 2.070 117 A HA -0.033 4.287 4.320 -0.000 0.000 0.220 117 A C 2.132 179.755 177.584 0.064 0.000 1.159 117 A CA 1.970 54.029 52.037 0.036 0.000 0.656 117 A CB -1.014 18.001 19.000 0.025 0.000 0.800 117 A HN 0.409 nan 8.150 nan 0.000 0.453 118 T N -0.061 114.548 114.554 0.092 0.000 2.962 118 T HA 0.088 4.438 4.350 -0.000 0.000 0.270 118 T C 1.664 176.447 174.700 0.139 0.000 1.088 118 T CA 1.153 63.334 62.100 0.134 0.000 1.127 118 T CB -0.175 68.856 68.868 0.273 0.000 0.883 118 T HN 0.539 nan 8.240 nan 0.000 0.493 119 A N 0.933 123.865 122.820 0.187 0.000 2.370 119 A HA 0.175 4.495 4.320 -0.000 0.000 0.238 119 A C 0.573 178.194 177.584 0.062 0.000 1.289 119 A CA -0.165 51.943 52.037 0.118 0.000 0.885 119 A CB 0.083 19.200 19.000 0.195 0.000 0.961 119 A HN 0.255 nan 8.150 nan 0.000 0.499 120 D N 0.115 120.552 120.400 0.061 0.000 2.461 120 D HA 0.523 5.163 4.640 -0.000 0.000 0.240 120 D C 1.116 177.463 176.300 0.078 0.000 1.094 120 D CA 0.325 54.362 54.000 0.061 0.000 0.868 120 D CB 1.340 42.176 40.800 0.060 0.000 1.062 120 D HN 0.060 nan 8.370 nan 0.000 0.530 121 A N 4.064 126.940 122.820 0.094 0.000 1.958 121 A HA -0.233 4.087 4.320 -0.000 0.000 0.221 121 A C 1.662 179.376 177.584 0.217 0.000 1.178 121 A CA 1.523 53.672 52.037 0.187 0.000 0.642 121 A CB -0.089 19.026 19.000 0.192 0.000 0.816 121 A HN 0.585 nan 8.150 nan 0.000 0.453 122 D N -0.140 120.337 120.400 0.128 0.000 2.084 122 D HA -0.094 4.546 4.640 -0.000 0.000 0.196 122 D C 2.062 178.429 176.300 0.111 0.000 0.985 122 D CA 1.075 55.136 54.000 0.102 0.000 0.826 122 D CB -0.392 40.445 40.800 0.063 0.000 0.978 122 D HN 0.446 nan 8.370 nan 0.000 0.456 123 L N 0.899 122.181 121.223 0.097 0.000 1.990 123 L HA -0.195 4.145 4.340 -0.000 0.000 0.213 123 L C 2.618 179.567 176.870 0.132 0.000 1.072 123 L CA 0.943 55.838 54.840 0.092 0.000 0.755 123 L CB -0.455 41.648 42.059 0.073 0.000 0.889 123 L HN -0.053 nan 8.230 nan 0.000 0.432 124 V N -0.240 119.768 119.914 0.157 0.000 2.568 124 V HA -0.275 3.845 4.120 -0.000 0.000 0.253 124 V C 2.536 178.856 176.094 0.376 0.000 1.072 124 V CA 1.650 64.079 62.300 0.214 0.000 1.084 124 V CB -0.856 30.992 31.823 0.042 0.000 0.676 124 V HN 0.501 nan 8.190 nan 0.000 0.469 125 A N -0.332 122.687 122.820 0.332 0.000 1.935 125 A HA -0.121 4.199 4.320 -0.000 0.000 0.214 125 A C 1.995 179.659 177.584 0.134 0.000 1.178 125 A CA 1.326 53.512 52.037 0.249 0.000 0.640 125 A CB -0.363 18.693 19.000 0.093 0.000 0.825 125 A HN 0.501 nan 8.150 nan 0.000 0.447 126 D N -0.422 120.041 120.400 0.105 0.000 2.178 126 D HA -0.121 4.519 4.640 -0.000 0.000 0.202 126 D C 1.975 178.305 176.300 0.050 0.000 0.974 126 D CA 0.915 54.950 54.000 0.059 0.000 0.841 126 D CB -0.326 40.503 40.800 0.049 0.000 0.953 126 D HN 0.454 nan 8.370 nan 0.000 0.478 127 R N -0.087 120.461 120.500 0.081 0.000 2.193 127 R HA -0.101 4.239 4.340 -0.000 0.000 0.229 127 R C 1.259 177.532 176.300 -0.046 0.000 1.110 127 R CA 1.473 57.597 56.100 0.041 0.000 0.988 127 R CB 0.120 30.485 30.300 0.108 0.000 0.871 127 R HN 0.316 nan 8.270 nan 0.000 0.458 128 G N -1.407 107.386 108.800 -0.012 0.000 2.480 128 G HA2 -0.197 3.763 3.960 -0.000 0.000 0.193 128 G HA3 -0.197 3.763 3.960 -0.000 0.000 0.193 128 G C -0.480 174.392 174.900 -0.046 0.000 1.004 128 G CA -0.071 44.986 45.100 -0.071 0.000 0.696 128 G HN 0.491 nan 8.290 nan 0.000 0.478 129 H N 1.889 121.028 119.070 0.114 0.000 3.064 129 H HA 0.401 4.957 4.556 -0.000 0.000 0.329 129 H C 0.021 175.500 175.328 0.251 0.000 1.020 129 H CA 0.642 56.792 56.048 0.170 0.000 1.402 129 H CB 0.643 30.508 29.762 0.171 0.000 1.379 129 H HN 0.085 nan 8.280 nan 0.000 0.594 130 E N 3.812 124.205 120.200 0.322 0.000 2.174 130 E HA 0.291 4.641 4.350 -0.000 0.000 0.282 130 E C -0.745 176.045 176.600 0.318 0.000 0.992 130 E CA -0.394 56.118 56.400 0.186 0.000 0.803 130 E CB 0.891 30.639 29.700 0.080 0.000 1.090 130 E HN 0.518 nan 8.360 nan 0.000 0.396 131 F N -0.781 119.180 119.950 0.018 0.000 2.769 131 F HA 0.381 4.908 4.527 -0.000 0.000 0.313 131 F C -1.038 174.762 175.800 -0.001 0.000 1.146 131 F CA -0.991 57.009 58.000 0.000 0.000 0.934 131 F CB 1.323 40.311 39.000 -0.021 0.000 1.283 131 F HN 0.009 nan 8.300 nan 0.000 0.443 132 D N 2.346 122.786 120.400 0.066 0.000 2.795 132 D HA 0.223 4.863 4.640 -0.000 0.000 0.335 132 D C -0.771 175.585 176.300 0.094 0.000 1.262 132 D CA -0.053 53.936 54.000 -0.018 0.000 0.885 132 D CB 1.156 41.952 40.800 -0.006 0.000 1.047 132 D HN 0.598 nan 8.370 nan 0.000 0.500 133 R N 0.438 121.085 120.500 0.246 0.000 2.837 133 R HA 0.265 4.605 4.340 -0.000 0.000 0.271 133 R C -0.327 176.114 176.300 0.235 0.000 0.993 133 R CA -0.485 55.754 56.100 0.231 0.000 0.931 133 R CB 2.034 32.470 30.300 0.226 0.000 1.206 133 R HN -0.177 nan 8.270 nan 0.000 0.474 134 D N 0.718 121.202 120.400 0.140 0.000 2.525 134 D HA 0.031 4.671 4.640 -0.000 0.000 0.248 134 D C -0.398 175.960 176.300 0.097 0.000 1.000 134 D CA 0.684 54.753 54.000 0.115 0.000 0.923 134 D CB 0.581 41.423 40.800 0.071 0.000 1.101 134 D HN 0.483 nan 8.370 nan 0.000 0.493 135 E N 0.616 120.857 120.200 0.068 0.000 2.319 135 E HA 0.494 4.844 4.350 -0.000 0.000 0.268 135 E C -0.651 175.939 176.600 -0.017 0.000 1.050 135 E CA -0.356 56.061 56.400 0.029 0.000 0.878 135 E CB 2.590 32.316 29.700 0.043 0.000 1.066 135 E HN -0.257 nan 8.360 nan 0.000 0.406 136 V N 2.624 122.506 119.914 -0.053 0.000 3.036 136 V HA 0.229 4.349 4.120 -0.000 0.000 0.280 136 V C -2.480 173.553 176.094 -0.102 0.000 1.497 136 V CA -1.441 60.794 62.300 -0.110 0.000 0.982 136 V CB 2.420 34.155 31.823 -0.147 0.000 1.171 136 V HN 0.628 nan 8.190 nan 0.000 0.444 137 P HA 0.254 nan 4.420 nan 0.000 0.274 137 P C -0.603 176.635 177.300 -0.105 0.000 1.256 137 P CA -0.033 63.019 63.100 -0.080 0.000 0.795 137 P CB 0.931 32.681 31.700 0.083 0.000 1.038 138 V N 1.583 121.433 119.914 -0.107 0.000 2.455 138 V HA 0.096 4.216 4.120 -0.000 0.000 0.273 138 V C 0.672 176.740 176.094 -0.044 0.000 1.045 138 V CA -0.220 61.999 62.300 -0.134 0.000 0.976 138 V CB 0.887 32.566 31.823 -0.239 0.000 0.993 138 V HN 0.228 nan 8.190 nan 0.000 0.475 139 V N 6.145 126.060 119.914 0.003 0.000 2.472 139 V HA 0.616 4.736 4.120 -0.000 0.000 0.290 139 V C -0.023 176.123 176.094 0.088 0.000 1.037 139 V CA -0.363 61.960 62.300 0.038 0.000 0.908 139 V CB 1.906 33.724 31.823 -0.008 0.000 0.985 139 V HN 0.630 nan 8.190 nan 0.000 0.454 140 V N 2.438 122.383 119.914 0.052 0.000 3.007 140 V HA 0.505 4.625 4.120 -0.000 0.000 0.311 140 V C 0.096 176.243 176.094 0.088 0.000 1.120 140 V CA -0.799 61.540 62.300 0.066 0.000 0.980 140 V CB 2.585 34.376 31.823 -0.053 0.000 1.033 140 V HN 0.986 nan 8.190 nan 0.000 0.429 141 S N 0.508 116.272 115.700 0.107 0.000 2.568 141 S HA 0.057 4.527 4.470 -0.000 0.000 0.282 141 S C 0.551 175.235 174.600 0.140 0.000 1.338 141 S CA -0.229 58.032 58.200 0.101 0.000 1.045 141 S CB 0.454 63.708 63.200 0.089 0.000 0.873 141 S HN 0.727 nan 8.310 nan 0.000 0.516 142 D N 0.976 121.447 120.400 0.118 0.000 2.351 142 D HA -0.073 4.567 4.640 -0.000 0.000 0.216 142 D C 0.924 177.307 176.300 0.138 0.000 0.968 142 D CA 0.778 54.859 54.000 0.134 0.000 0.899 142 D CB -0.347 40.508 40.800 0.093 0.000 0.907 142 D HN 0.595 nan 8.370 nan 0.000 0.514 143 D N -0.143 120.332 120.400 0.124 0.000 2.265 143 D HA -0.161 4.479 4.640 -0.000 0.000 0.208 143 D C 1.687 178.057 176.300 0.118 0.000 0.977 143 D CA 0.171 54.229 54.000 0.097 0.000 0.871 143 D CB -0.343 40.506 40.800 0.083 0.000 0.925 143 D HN 0.234 nan 8.370 nan 0.000 0.485 144 F N 2.170 122.142 119.950 0.038 0.000 2.120 144 F HA -0.206 4.321 4.527 -0.000 0.000 0.300 144 F C 1.902 177.711 175.800 0.015 0.000 1.095 144 F CA 1.425 59.447 58.000 0.037 0.000 1.249 144 F CB -0.116 38.923 39.000 0.066 0.000 0.995 144 F HN -0.087 nan 8.300 nan 0.000 0.480 145 E N -0.320 119.863 120.200 -0.027 0.000 2.455 145 E HA -0.189 4.161 4.350 -0.000 0.000 0.202 145 E C 0.987 177.499 176.600 -0.147 0.000 1.045 145 E CA 0.958 57.287 56.400 -0.118 0.000 0.872 145 E CB -0.253 29.457 29.700 0.016 0.000 0.792 145 E HN 0.594 nan 8.360 nan 0.000 0.542 146 D N -0.190 120.132 120.400 -0.129 0.000 2.379 146 D HA 0.077 4.717 4.640 -0.000 0.000 0.208 146 D C 0.784 177.002 176.300 -0.136 0.000 1.065 146 D CA 0.011 53.950 54.000 -0.101 0.000 0.848 146 D CB 0.619 41.392 40.800 -0.046 0.000 0.949 146 D HN 0.116 nan 8.370 nan 0.000 0.509 147 L N 0.738 121.829 121.223 -0.220 0.000 2.492 147 L HA -0.003 4.337 4.340 -0.000 0.000 0.280 147 L C 1.451 178.202 176.870 -0.199 0.000 1.240 147 L CA -0.034 54.678 54.840 -0.213 0.000 0.831 147 L CB 1.129 42.999 42.059 -0.316 0.000 1.100 147 L HN -0.183 nan 8.230 nan 0.000 0.505 148 V N -0.842 118.987 119.914 -0.143 0.000 3.229 148 V HA 0.099 4.219 4.120 -0.000 0.000 0.239 148 V C 0.312 176.343 176.094 -0.105 0.000 1.390 148 V CA 0.212 62.441 62.300 -0.119 0.000 1.231 148 V CB 0.611 32.385 31.823 -0.082 0.000 1.025 148 V HN 0.580 nan 8.190 nan 0.000 0.461 149 K N 1.052 121.399 120.400 -0.088 0.000 2.172 149 K HA 0.393 4.713 4.320 -0.000 0.000 0.276 149 K C 1.027 177.582 176.600 -0.075 0.000 1.013 149 K CA -0.050 56.196 56.287 -0.069 0.000 0.913 149 K CB 1.489 33.961 32.500 -0.046 0.000 1.055 149 K HN 0.105 nan 8.250 nan 0.000 0.461 150 T N 2.028 116.543 114.554 -0.065 0.000 2.652 150 T HA -0.159 4.191 4.350 -0.000 0.000 0.267 150 T C 1.675 176.359 174.700 -0.026 0.000 1.039 150 T CA 1.290 63.356 62.100 -0.057 0.000 1.153 150 T CB 0.055 68.900 68.868 -0.038 0.000 0.863 150 T HN 0.460 nan 8.240 nan 0.000 0.428 151 Q N 0.886 120.674 119.800 -0.019 0.000 2.173 151 Q HA -0.212 4.128 4.340 -0.000 0.000 0.208 151 Q C 2.239 178.234 176.000 -0.009 0.000 0.989 151 Q CA 1.552 57.348 55.803 -0.012 0.000 0.872 151 Q CB -0.330 28.399 28.738 -0.015 0.000 0.909 151 Q HN 0.676 nan 8.270 nan 0.000 0.420 152 E N -0.232 119.961 120.200 -0.013 0.000 2.106 152 E HA -0.107 4.243 4.350 -0.000 0.000 0.192 152 E C 2.103 178.723 176.600 0.033 0.000 0.984 152 E CA 0.939 57.340 56.400 0.001 0.000 0.806 152 E CB 0.150 29.843 29.700 -0.012 0.000 0.750 152 E HN 0.118 nan 8.360 nan 0.000 0.458 153 V N 0.742 120.675 119.914 0.032 0.000 2.515 153 V HA -0.201 3.919 4.120 -0.000 0.000 0.250 153 V C 2.257 178.428 176.094 0.127 0.000 1.058 153 V CA 1.010 63.378 62.300 0.113 0.000 1.064 153 V CB -0.299 31.558 31.823 0.056 0.000 0.675 153 V HN 0.122 nan 8.190 nan 0.000 0.461 154 V N 0.055 120.012 119.914 0.072 0.000 2.237 154 V HA -0.257 3.863 4.120 -0.000 0.000 0.245 154 V C 2.599 178.676 176.094 -0.028 0.000 1.046 154 V CA 2.431 64.756 62.300 0.041 0.000 1.007 154 V CB -0.824 30.983 31.823 -0.027 0.000 0.638 154 V HN 0.564 nan 8.190 nan 0.000 0.445 155 S N 0.210 115.893 115.700 -0.028 0.000 2.368 155 S HA -0.257 4.213 4.470 -0.000 0.000 0.226 155 S C 1.925 176.533 174.600 0.014 0.000 1.044 155 S CA 2.063 60.247 58.200 -0.027 0.000 1.062 155 S CB -0.615 62.580 63.200 -0.009 0.000 0.931 155 S HN 0.434 nan 8.310 nan 0.000 0.440 156 L N 1.831 123.089 121.223 0.058 0.000 2.043 156 L HA -0.079 4.261 4.340 -0.000 0.000 0.212 156 L C 1.951 178.862 176.870 0.069 0.000 1.075 156 L CA 1.678 56.568 54.840 0.084 0.000 0.752 156 L CB -0.786 41.361 42.059 0.148 0.000 0.891 156 L HN 0.322 nan 8.230 nan 0.000 0.432 157 L N -0.940 120.344 121.223 0.102 0.000 2.141 157 L HA -0.166 4.174 4.340 -0.000 0.000 0.209 157 L C 2.424 179.352 176.870 0.096 0.000 1.094 157 L CA 1.247 56.160 54.840 0.122 0.000 0.763 157 L CB -0.524 41.683 42.059 0.247 0.000 0.908 157 L HN 0.364 nan 8.230 nan 0.000 0.437 158 E N 0.177 120.399 120.200 0.037 0.000 2.208 158 E HA -0.118 4.232 4.350 -0.000 0.000 0.193 158 E C 2.218 178.831 176.600 0.022 0.000 0.988 158 E CA 0.886 57.295 56.400 0.015 0.000 0.828 158 E CB -0.049 29.591 29.700 -0.099 0.000 0.763 158 E HN 0.475 nan 8.360 nan 0.000 0.478 159 A N 0.902 123.733 122.820 0.017 0.000 1.970 159 A HA -0.005 4.315 4.320 -0.000 0.000 0.216 159 A C 1.931 179.518 177.584 0.004 0.000 1.170 159 A CA 0.577 52.626 52.037 0.021 0.000 0.645 159 A CB -0.149 18.872 19.000 0.034 0.000 0.816 159 A HN 0.126 nan 8.150 nan 0.000 0.447 160 L N -0.123 121.083 121.223 -0.028 0.000 2.611 160 L HA 0.069 4.409 4.340 -0.000 0.000 0.229 160 L C -0.379 176.456 176.870 -0.058 0.000 1.137 160 L CA -0.053 54.717 54.840 -0.116 0.000 0.901 160 L CB -0.270 41.669 42.059 -0.199 0.000 1.098 160 L HN 0.306 nan 8.230 nan 0.000 0.456 161 D N -0.301 120.106 120.400 0.012 0.000 2.708 161 D HA -0.165 4.475 4.640 -0.000 0.000 0.236 161 D C 0.775 177.131 176.300 0.093 0.000 1.146 161 D CA 0.588 54.621 54.000 0.056 0.000 0.662 161 D CB -1.144 39.685 40.800 0.049 0.000 1.059 161 D HN 0.171 nan 8.370 nan 0.000 0.428 162 V N -0.803 119.164 119.914 0.089 0.000 3.502 162 V HA -0.027 4.093 4.120 -0.000 0.000 0.288 162 V C 1.697 177.861 176.094 0.118 0.000 1.461 162 V CA 0.198 62.552 62.300 0.091 0.000 1.029 162 V CB 0.443 32.252 31.823 -0.024 0.000 0.843 162 V HN 0.288 nan 8.190 nan 0.000 0.438 163 H N 1.895 120.998 119.070 0.055 0.000 2.489 163 H HA -0.058 4.498 4.556 -0.000 0.000 0.293 163 H C 2.109 177.479 175.328 0.070 0.000 1.066 163 H CA 1.538 57.625 56.048 0.065 0.000 1.305 163 H CB 0.172 29.967 29.762 0.056 0.000 1.386 163 H HN 0.396 nan 8.280 nan 0.000 0.551 164 A N 0.032 122.884 122.820 0.054 0.000 2.024 164 A HA -0.216 4.104 4.320 -0.000 0.000 0.220 164 A C 2.152 179.725 177.584 -0.019 0.000 1.164 164 A CA 1.907 53.953 52.037 0.014 0.000 0.643 164 A CB -0.529 18.507 19.000 0.060 0.000 0.806 164 A HN 0.588 nan 8.150 nan 0.000 0.451 165 D N -0.185 120.226 120.400 0.018 0.000 2.117 165 D HA -0.091 4.549 4.640 -0.000 0.000 0.198 165 D C 1.692 177.979 176.300 -0.022 0.000 0.982 165 D CA 1.190 55.221 54.000 0.052 0.000 0.828 165 D CB -0.198 40.668 40.800 0.110 0.000 0.967 165 D HN 0.482 nan 8.370 nan 0.000 0.464 166 I N 0.407 120.903 120.570 -0.125 0.000 2.394 166 I HA -0.194 3.975 4.170 -0.000 0.000 0.251 166 I C 1.592 177.605 176.117 -0.172 0.000 1.136 166 I CA 0.782 61.991 61.300 -0.151 0.000 1.425 166 I CB -0.161 37.699 38.000 -0.232 0.000 1.079 166 I HN -0.001 nan 8.210 nan 0.000 0.425 167 D N 0.605 120.865 120.400 -0.233 0.000 2.117 167 D HA -0.199 4.441 4.640 -0.000 0.000 0.197 167 D C 2.172 178.443 176.300 -0.049 0.000 0.987 167 D CA 1.006 54.936 54.000 -0.117 0.000 0.829 167 D CB -0.217 40.541 40.800 -0.071 0.000 0.961 167 D HN 0.249 nan 8.370 nan 0.000 0.460 168 R N 0.669 121.148 120.500 -0.035 0.000 2.080 168 R HA -0.074 4.266 4.340 -0.000 0.000 0.236 168 R C 1.816 178.110 176.300 -0.010 0.000 1.137 168 R CA 1.612 57.705 56.100 -0.012 0.000 0.943 168 R CB -0.226 30.074 30.300 0.001 0.000 0.846 168 R HN 0.071 nan 8.270 nan 0.000 0.431 169 A N 0.343 123.159 122.820 -0.007 0.000 2.239 169 A HA -0.065 4.255 4.320 -0.000 0.000 0.209 169 A C 0.691 178.275 177.584 -0.001 0.000 1.171 169 A CA 0.735 52.773 52.037 0.001 0.000 0.768 169 A CB -0.150 18.860 19.000 0.016 0.000 0.790 169 A HN 0.369 nan 8.150 nan 0.000 0.478 170 D N 0.958 121.352 120.400 -0.009 0.000 2.870 170 D HA 0.172 4.812 4.640 -0.000 0.000 0.241 170 D C -0.470 175.830 176.300 0.000 0.000 1.234 170 D CA 0.205 54.202 54.000 -0.005 0.000 0.844 170 D CB -0.405 40.392 40.800 -0.006 0.000 1.051 170 D HN 0.527 nan 8.370 nan 0.000 0.469 171 E N -0.183 120.020 120.200 0.004 0.000 2.294 171 E HA 0.176 4.526 4.350 -0.000 0.000 0.272 171 E C -0.553 176.063 176.600 0.026 0.000 0.896 171 E CA -0.641 55.767 56.400 0.014 0.000 0.802 171 E CB 1.431 31.140 29.700 0.014 0.000 1.267 171 E HN 0.150 nan 8.360 nan 0.000 0.406 172 T N 0.189 114.767 114.554 0.041 0.000 2.922 172 T HA 0.388 4.738 4.350 -0.000 0.000 0.285 172 T C -0.054 174.722 174.700 0.127 0.000 1.005 172 T CA -0.824 61.330 62.100 0.089 0.000 1.061 172 T CB 1.646 70.571 68.868 0.095 0.000 1.007 172 T HN 0.290 nan 8.240 nan 0.000 0.502 173 K N 2.635 123.119 120.400 0.140 0.000 2.274 173 K HA 0.453 4.773 4.320 -0.000 0.000 0.262 173 K C -0.843 175.806 176.600 0.081 0.000 0.961 173 K CA -0.855 55.485 56.287 0.089 0.000 0.833 173 K CB 0.881 33.410 32.500 0.048 0.000 1.102 173 K HN 0.693 nan 8.250 nan 0.000 0.436 174 I N 5.524 126.098 120.570 0.007 0.000 2.291 174 I HA 0.113 4.283 4.170 -0.000 0.000 0.292 174 I C 0.138 176.192 176.117 -0.106 0.000 1.064 174 I CA -0.550 60.660 61.300 -0.150 0.000 1.269 174 I CB 0.891 38.788 38.000 -0.172 0.000 1.418 174 I HN 0.512 nan 8.210 nan 0.000 0.485 175 K N 4.470 124.804 120.400 -0.109 0.000 2.469 175 K HA 0.262 4.582 4.320 -0.000 0.000 0.274 175 K C 0.262 176.822 176.600 -0.067 0.000 0.983 175 K CA -0.258 55.987 56.287 -0.069 0.000 0.974 175 K CB 0.526 32.989 32.500 -0.060 0.000 0.913 175 K HN 0.677 nan 8.250 nan 0.000 0.493 176 A N 1.696 124.489 122.820 -0.045 0.000 2.331 176 A HA 0.637 4.957 4.320 -0.000 0.000 0.283 176 A C 0.408 177.969 177.584 -0.038 0.000 1.142 176 A CA 0.422 52.436 52.037 -0.039 0.000 0.812 176 A CB 0.280 19.264 19.000 -0.027 0.000 1.074 176 A HN 0.803 nan 8.150 nan 0.000 0.497 177 G N 0.777 109.553 108.800 -0.039 0.000 2.515 177 G HA2 -0.053 3.907 3.960 -0.000 0.000 0.686 177 G HA3 -0.053 3.907 3.960 -0.000 0.000 0.686 177 G C 0.003 174.878 174.900 -0.041 0.000 1.274 177 G CA -0.170 44.909 45.100 -0.035 0.000 0.874 177 G HN 0.719 nan 8.290 nan 0.000 0.631 178 Q N -0.108 119.670 119.800 -0.036 0.000 2.515 178 Q HA 0.062 4.402 4.340 -0.000 0.000 0.212 178 Q C 2.516 178.491 176.000 -0.041 0.000 0.970 178 Q CA 0.924 56.705 55.803 -0.037 0.000 0.941 178 Q CB -0.014 28.706 28.738 -0.030 0.000 0.998 178 Q HN 0.946 nan 8.270 nan 0.000 0.518 179 G N 0.701 109.475 108.800 -0.043 0.000 2.475 179 G HA2 -0.336 3.624 3.960 -0.000 0.000 0.220 179 G HA3 -0.336 3.624 3.960 -0.000 0.000 0.220 179 G C 1.380 176.253 174.900 -0.046 0.000 1.125 179 G CA 1.074 46.148 45.100 -0.043 0.000 0.755 179 G HN 0.395 nan 8.290 nan 0.000 0.565 180 S N 1.205 116.869 115.700 -0.060 0.000 2.368 180 S HA -0.161 4.309 4.470 -0.000 0.000 0.226 180 S C 2.642 177.213 174.600 -0.049 0.000 1.044 180 S CA 2.062 60.218 58.200 -0.074 0.000 1.062 180 S CB -0.586 62.560 63.200 -0.089 0.000 0.931 180 S HN 0.709 nan 8.310 nan 0.000 0.440 181 A N 0.648 123.444 122.820 -0.040 0.000 2.178 181 A HA 0.075 4.395 4.320 -0.000 0.000 0.218 181 A C 2.024 179.595 177.584 -0.023 0.000 1.157 181 A CA 0.942 52.962 52.037 -0.028 0.000 0.689 181 A CB -0.347 18.638 19.000 -0.025 0.000 0.787 181 A HN 0.668 nan 8.150 nan 0.000 0.465 182 R N -1.631 118.853 120.500 -0.027 0.000 2.546 182 R HA 0.302 4.642 4.340 -0.000 0.000 0.320 182 R C 0.933 177.225 176.300 -0.014 0.000 1.021 182 R CA 0.429 56.515 56.100 -0.023 0.000 1.088 182 R CB 0.246 30.526 30.300 -0.034 0.000 1.278 182 R HN 0.565 nan 8.270 nan 0.000 0.557 183 G N 1.886 110.681 108.800 -0.009 0.000 2.132 183 G HA2 -0.305 3.655 3.960 -0.000 0.000 0.234 183 G HA3 -0.305 3.655 3.960 -0.000 0.000 0.234 183 G C 0.273 175.182 174.900 0.016 0.000 0.989 183 G CA -0.279 44.826 45.100 0.008 0.000 0.676 183 G HN 0.332 nan 8.290 nan 0.000 0.522 184 R N -0.088 120.409 120.500 -0.006 0.000 2.997 184 R HA 0.331 4.671 4.340 -0.000 0.000 0.358 184 R C 1.591 177.870 176.300 -0.036 0.000 1.191 184 R CA -0.010 56.089 56.100 -0.001 0.000 1.113 184 R CB 0.438 30.731 30.300 -0.012 0.000 1.433 184 R HN 0.318 nan 8.270 nan 0.000 0.584 185 K N 0.326 120.685 120.400 -0.068 0.000 2.097 185 K HA -0.054 4.266 4.320 -0.000 0.000 0.205 185 K C -0.196 176.182 176.600 -0.370 0.000 1.050 185 K CA 1.341 57.469 56.287 -0.264 0.000 0.938 185 K CB 0.234 32.488 32.500 -0.411 0.000 0.718 185 K HN 0.124 nan 8.250 nan 0.000 0.442 186 Y N -0.313 119.984 120.300 -0.005 0.000 2.568 186 Y HA 0.378 4.928 4.550 -0.000 0.000 0.327 186 Y C -0.291 175.607 175.900 -0.004 0.000 1.163 186 Y CA -1.029 57.069 58.100 -0.003 0.000 1.219 186 Y CB 1.539 39.998 38.460 -0.002 0.000 1.308 186 Y HN -0.004 nan 8.280 nan 0.000 0.503 187 R N 0.773 121.387 120.500 0.189 0.000 2.644 187 R HA 0.586 4.926 4.340 -0.000 0.000 0.257 187 R C -2.064 174.285 176.300 0.082 0.000 1.082 187 R CA -0.982 55.177 56.100 0.097 0.000 0.927 187 R CB 1.367 31.699 30.300 0.052 0.000 1.258 187 R HN 0.825 nan 8.270 nan 0.000 0.459 188 R N 1.960 122.492 120.500 0.053 0.000 2.740 188 R HA 0.683 5.023 4.340 -0.000 0.000 0.273 188 R C -2.610 173.701 176.300 0.019 0.000 0.998 188 R CA -2.081 54.040 56.100 0.035 0.000 0.900 188 R CB 1.624 31.941 30.300 0.029 0.000 1.223 188 R HN 0.500 nan 8.270 nan 0.000 0.466 189 P HA 0.039 nan 4.420 nan 0.000 0.267 189 P C -0.936 176.366 177.300 0.003 0.000 1.201 189 P CA -0.066 63.029 63.100 -0.009 0.000 0.775 189 P CB 0.584 32.271 31.700 -0.021 0.000 0.854 190 A N 1.847 124.665 122.820 -0.003 0.000 2.301 190 A HA 0.501 4.821 4.320 -0.000 0.000 0.298 190 A C 0.938 178.569 177.584 0.078 0.000 1.185 190 A CA 0.052 52.111 52.037 0.036 0.000 0.830 190 A CB 0.046 19.070 19.000 0.040 0.000 1.112 190 A HN 0.589 nan 8.150 nan 0.000 0.508 191 S N 3.255 119.021 115.700 0.111 0.000 4.041 191 S HA 0.553 5.023 4.470 -0.000 0.000 0.194 191 S C 0.369 175.034 174.600 0.107 0.000 0.942 191 S CA -0.322 57.974 58.200 0.159 0.000 1.642 191 S CB -0.633 62.623 63.200 0.094 0.000 0.665 191 S HN 0.556 nan 8.310 nan 0.000 0.698 192 I N 2.125 122.680 120.570 -0.025 0.000 2.519 192 I HA 0.371 4.541 4.170 -0.000 0.000 0.287 192 I C -0.667 175.290 176.117 -0.267 0.000 1.047 192 I CA -0.606 60.526 61.300 -0.279 0.000 1.381 192 I CB 1.083 38.768 38.000 -0.526 0.000 1.417 192 I HN 0.383 nan 8.210 nan 0.000 0.540 193 L N 7.188 128.184 121.223 -0.378 0.000 2.272 193 L HA 0.506 4.846 4.340 -0.000 0.000 0.289 193 L C -1.271 175.357 176.870 -0.402 0.000 1.032 193 L CA 0.221 54.918 54.840 -0.238 0.000 0.810 193 L CB 0.462 42.396 42.059 -0.209 0.000 1.205 193 L HN 0.230 nan 8.230 nan 0.000 0.422 194 F N 5.057 124.943 119.950 -0.106 0.000 2.404 194 F HA 0.516 5.043 4.527 -0.000 0.000 0.354 194 F C -0.009 175.717 175.800 -0.123 0.000 1.122 194 F CA -0.673 57.266 58.000 -0.101 0.000 1.080 194 F CB 1.608 40.648 39.000 0.066 0.000 1.131 194 F HN 0.124 nan 8.300 nan 0.000 0.471 195 V N 3.390 123.234 119.914 -0.116 0.000 2.313 195 V HA 0.396 4.516 4.120 -0.000 0.000 0.278 195 V C 0.227 176.333 176.094 0.019 0.000 1.017 195 V CA -0.644 61.566 62.300 -0.150 0.000 0.823 195 V CB 0.816 32.332 31.823 -0.511 0.000 1.010 195 V HN 0.927 nan 8.190 nan 0.000 0.443 196 T N 1.143 115.763 114.554 0.110 0.000 2.906 196 T HA 0.432 4.782 4.350 -0.000 0.000 0.283 196 T C 0.963 175.734 174.700 0.117 0.000 1.098 196 T CA 0.283 62.480 62.100 0.162 0.000 0.960 196 T CB 1.714 70.691 68.868 0.181 0.000 1.776 196 T HN 0.419 nan 8.240 nan 0.000 0.594 197 S N -1.327 114.438 115.700 0.109 0.000 2.830 197 S HA 0.139 4.609 4.470 -0.000 0.000 0.249 197 S C 1.144 175.780 174.600 0.060 0.000 1.084 197 S CA 0.106 58.358 58.200 0.085 0.000 0.852 197 S CB -0.257 62.996 63.200 0.089 0.000 0.802 197 S HN 0.638 nan 8.310 nan 0.000 0.481 198 D N 1.315 121.746 120.400 0.052 0.000 2.201 198 D HA 0.220 4.860 4.640 -0.000 0.000 0.209 198 D C 0.110 176.424 176.300 0.023 0.000 0.961 198 D CA 0.895 54.914 54.000 0.033 0.000 0.861 198 D CB 0.309 41.124 40.800 0.025 0.000 0.997 198 D HN 0.577 nan 8.370 nan 0.000 0.486 199 E N -0.385 119.828 120.200 0.022 0.000 2.390 199 E HA 0.342 4.692 4.350 -0.000 0.000 0.280 199 E C -2.802 173.806 176.600 0.013 0.000 0.992 199 E CA -1.820 54.586 56.400 0.010 0.000 0.790 199 E CB 2.329 32.025 29.700 -0.006 0.000 1.248 199 E HN -0.215 nan 8.360 nan 0.000 0.447 200 P HA -0.064 nan 4.420 nan 0.000 0.267 200 P C -0.427 176.862 177.300 -0.018 0.000 1.200 200 P CA -0.027 63.083 63.100 0.016 0.000 0.772 200 P CB 0.526 32.232 31.700 0.010 0.000 0.855 201 S N 1.790 117.478 115.700 -0.019 0.000 2.457 201 S HA 0.027 4.497 4.470 -0.000 0.000 0.294 201 S C 1.095 175.602 174.600 -0.154 0.000 1.201 201 S CA -0.024 58.093 58.200 -0.138 0.000 1.112 201 S CB -0.768 62.310 63.200 -0.204 0.000 1.018 201 S HN 0.382 nan 8.310 nan 0.000 0.511 202 T N 5.120 119.585 114.554 -0.148 0.000 2.951 202 T HA -0.001 4.349 4.350 -0.000 0.000 0.268 202 T C 2.038 176.648 174.700 -0.150 0.000 1.073 202 T CA 1.110 63.138 62.100 -0.120 0.000 1.134 202 T CB -0.233 68.576 68.868 -0.098 0.000 0.884 202 T HN 0.755 nan 8.240 nan 0.000 0.479 203 A N 1.014 123.705 122.820 -0.216 0.000 2.014 203 A HA 0.425 4.745 4.320 -0.000 0.000 0.218 203 A C 2.429 179.869 177.584 -0.239 0.000 1.163 203 A CA 1.312 53.216 52.037 -0.222 0.000 0.652 203 A CB -0.557 18.275 19.000 -0.279 0.000 0.808 203 A HN 0.489 nan 8.150 nan 0.000 0.449 204 A N 0.352 122.971 122.820 -0.334 0.000 2.115 204 A HA 0.096 4.416 4.320 -0.000 0.000 0.211 204 A C 2.085 179.496 177.584 -0.288 0.000 1.169 204 A CA 0.774 52.530 52.037 -0.467 0.000 0.787 204 A CB -0.358 17.989 19.000 -1.087 0.000 0.858 204 A HN 0.632 nan 8.150 nan 0.000 0.474 205 R N 0.355 120.751 120.500 -0.174 0.000 2.096 205 R HA -0.210 4.130 4.340 -0.000 0.000 0.240 205 R C 1.467 177.747 176.300 -0.033 0.000 1.139 205 R CA 2.144 58.204 56.100 -0.066 0.000 0.952 205 R CB -0.799 29.472 30.300 -0.047 0.000 0.854 205 R HN 0.364 nan 8.270 nan 0.000 0.436 206 N N 0.331 119.003 118.700 -0.047 0.000 2.571 206 N HA 0.043 4.783 4.740 -0.000 0.000 0.189 206 N C -0.157 175.351 175.510 -0.003 0.000 1.154 206 N CA 0.130 53.166 53.050 -0.023 0.000 0.907 206 N CB -0.013 38.457 38.487 -0.029 0.000 0.977 206 N HN 0.201 nan 8.380 nan 0.000 0.449 207 L N 1.043 122.270 121.223 0.007 0.000 2.490 207 L HA 0.102 4.442 4.340 -0.000 0.000 0.274 207 L C 0.582 177.489 176.870 0.061 0.000 1.201 207 L CA -0.732 54.139 54.840 0.051 0.000 0.869 207 L CB 0.304 42.422 42.059 0.099 0.000 1.123 207 L HN 0.113 nan 8.230 nan 0.000 0.484 208 A N 3.233 126.081 122.820 0.046 0.000 2.573 208 A HA 0.311 4.631 4.320 -0.000 0.000 0.250 208 A C 1.355 178.967 177.584 0.046 0.000 1.049 208 A CA 0.610 52.665 52.037 0.031 0.000 0.767 208 A CB -0.549 18.458 19.000 0.013 0.000 0.965 208 A HN 1.188 nan 8.150 nan 0.000 0.514 209 G N 1.088 109.915 108.800 0.044 0.000 2.175 209 G HA2 0.098 4.058 3.960 -0.000 0.000 0.265 209 G HA3 0.098 4.058 3.960 -0.000 0.000 0.265 209 G C 0.560 175.511 174.900 0.085 0.000 0.979 209 G CA 0.708 45.840 45.100 0.054 0.000 0.663 209 G HN 2.215 nan 8.290 nan 0.000 0.533 210 A N -0.436 122.454 122.820 0.115 0.000 2.302 210 A HA 0.660 4.980 4.320 -0.000 0.000 0.285 210 A C -0.090 177.586 177.584 0.153 0.000 1.105 210 A CA -0.135 52.017 52.037 0.193 0.000 0.816 210 A CB 0.761 19.955 19.000 0.325 0.000 1.067 210 A HN 0.226 nan 8.150 nan 0.000 0.489 211 D N 0.347 120.854 120.400 0.177 0.000 2.780 211 D HA 0.474 5.114 4.640 -0.000 0.000 0.242 211 D C -0.814 175.590 176.300 0.174 0.000 1.135 211 D CA -0.022 54.050 54.000 0.121 0.000 0.859 211 D CB 2.152 42.991 40.800 0.065 0.000 1.530 211 D HN 0.495 nan 8.370 nan 0.000 0.493 212 V N -1.137 118.851 119.914 0.122 0.000 2.667 212 V HA 1.016 5.136 4.120 -0.000 0.000 0.308 212 V C -0.363 175.772 176.094 0.068 0.000 1.048 212 V CA -0.474 61.906 62.300 0.132 0.000 0.928 212 V CB 1.342 33.213 31.823 0.080 0.000 1.004 212 V HN 0.717 nan 8.190 nan 0.000 0.444 213 A N 2.528 125.383 122.820 0.057 0.000 2.533 213 A HA 0.936 5.256 4.320 -0.000 0.000 0.293 213 A C -0.359 177.240 177.584 0.024 0.000 1.228 213 A CA -0.604 51.445 52.037 0.020 0.000 0.689 213 A CB 1.717 20.707 19.000 -0.017 0.000 1.303 213 A HN 0.972 nan 8.150 nan 0.000 0.444 214 T N -0.125 114.439 114.554 0.017 0.000 2.893 214 T HA 0.544 4.894 4.350 -0.000 0.000 0.293 214 T C 1.173 175.893 174.700 0.033 0.000 1.027 214 T CA 0.345 62.464 62.100 0.032 0.000 0.988 214 T CB 1.599 70.487 68.868 0.033 0.000 1.043 214 T HN 1.434 nan 8.240 nan 0.000 0.461 215 A N 2.020 124.875 122.820 0.059 0.000 1.986 215 A HA -0.099 4.221 4.320 -0.000 0.000 0.220 215 A C 2.327 179.953 177.584 0.070 0.000 1.171 215 A CA 2.454 54.544 52.037 0.088 0.000 0.640 215 A CB -0.806 18.270 19.000 0.127 0.000 0.811 215 A HN 0.879 nan 8.150 nan 0.000 0.451 216 S N 0.081 115.812 115.700 0.052 0.000 2.436 216 S HA -0.092 4.378 4.470 -0.000 0.000 0.228 216 S C 1.212 175.830 174.600 0.030 0.000 1.014 216 S CA 1.028 59.252 58.200 0.040 0.000 0.950 216 S CB -0.257 62.964 63.200 0.034 0.000 0.784 216 S HN 0.842 nan 8.310 nan 0.000 0.504 217 E N 0.500 120.715 120.200 0.026 0.000 2.758 217 E HA 0.399 4.749 4.350 -0.000 0.000 0.215 217 E C -0.099 176.509 176.600 0.012 0.000 0.985 217 E CA -0.468 55.943 56.400 0.017 0.000 1.102 217 E CB 0.394 30.103 29.700 0.015 0.000 1.042 217 E HN 0.242 nan 8.360 nan 0.000 0.480 218 V N 2.632 122.554 119.914 0.012 0.000 2.655 218 V HA 0.120 4.240 4.120 -0.000 0.000 0.300 218 V C -0.507 175.587 176.094 -0.000 0.000 1.044 218 V CA 0.061 62.360 62.300 -0.002 0.000 1.095 218 V CB 0.342 32.155 31.823 -0.017 0.000 0.952 218 V HN 0.574 nan 8.190 nan 0.000 0.485 219 N N 3.073 121.770 118.700 -0.005 0.000 2.890 219 N HA 0.433 5.173 4.740 -0.000 0.000 0.317 219 N C 0.548 176.053 175.510 -0.008 0.000 1.355 219 N CA -0.094 52.954 53.050 -0.004 0.000 0.803 219 N CB 0.839 39.326 38.487 -0.001 0.000 1.465 219 N HN 0.410 nan 8.380 nan 0.000 0.591 220 T N -0.626 113.924 114.554 -0.007 0.000 2.759 220 T HA -0.121 4.229 4.350 -0.000 0.000 0.269 220 T C 1.137 175.836 174.700 -0.002 0.000 1.042 220 T CA 1.369 63.465 62.100 -0.007 0.000 1.140 220 T CB -0.316 68.549 68.868 -0.006 0.000 0.864 220 T HN 0.492 nan 8.240 nan 0.000 0.455 221 E N 1.253 121.453 120.200 0.000 0.000 2.017 221 E HA -0.180 4.170 4.350 -0.000 0.000 0.193 221 E C 2.132 178.734 176.600 0.004 0.000 0.997 221 E CA 1.683 58.085 56.400 0.004 0.000 0.804 221 E CB -0.193 29.511 29.700 0.006 0.000 0.757 221 E HN 0.702 nan 8.360 nan 0.000 0.448 222 D N 0.498 120.898 120.400 -0.001 0.000 2.178 222 D HA -0.168 4.472 4.640 -0.000 0.000 0.202 222 D C 1.808 178.098 176.300 -0.017 0.000 0.974 222 D CA 0.542 54.538 54.000 -0.007 0.000 0.841 222 D CB -0.291 40.501 40.800 -0.014 0.000 0.953 222 D HN 0.070 nan 8.370 nan 0.000 0.478 223 L N 0.057 121.269 121.223 -0.017 0.000 2.109 223 L HA 0.234 4.574 4.340 -0.000 0.000 0.207 223 L C 1.126 178.000 176.870 0.005 0.000 1.086 223 L CA 0.925 55.757 54.840 -0.015 0.000 0.760 223 L CB -0.642 41.411 42.059 -0.011 0.000 0.910 223 L HN 0.201 nan 8.230 nan 0.000 0.437 224 A N -0.067 122.759 122.820 0.011 0.000 3.317 224 A HA 0.487 4.807 4.320 -0.000 0.000 0.307 224 A C -2.480 175.117 177.584 0.022 0.000 1.003 224 A CA -1.027 51.024 52.037 0.023 0.000 0.882 224 A CB -0.262 18.748 19.000 0.016 0.000 1.136 224 A HN -0.037 nan 8.150 nan 0.000 0.488 225 P HA 0.094 nan 4.420 nan 0.000 0.263 225 P C 1.059 178.367 177.300 0.014 0.000 1.175 225 P CA 2.109 65.221 63.100 0.021 0.000 0.761 225 P CB 0.603 32.319 31.700 0.028 0.000 0.794 226 G N 2.786 111.592 108.800 0.010 0.000 2.179 226 G HA2 -0.169 3.791 3.960 -0.000 0.000 0.257 226 G HA3 -0.169 3.791 3.960 -0.000 0.000 0.257 226 G C 0.892 175.796 174.900 0.006 0.000 1.010 226 G CA 0.524 45.628 45.100 0.006 0.000 0.736 226 G HN 1.038 nan 8.290 nan 0.000 0.513 227 G N -1.744 107.061 108.800 0.008 0.000 2.189 227 G HA2 0.140 4.100 3.960 -0.000 0.000 0.267 227 G HA3 0.140 4.100 3.960 -0.000 0.000 0.267 227 G C 0.698 175.604 174.900 0.010 0.000 0.975 227 G CA 1.311 46.415 45.100 0.008 0.000 0.644 227 G HN 2.348 nan 8.290 nan 0.000 0.537 228 A N 0.872 123.700 122.820 0.014 0.000 2.269 228 A HA 0.734 5.054 4.320 -0.000 0.000 0.302 228 A C -1.807 175.796 177.584 0.031 0.000 1.266 228 A CA -1.228 50.820 52.037 0.018 0.000 0.894 228 A CB 0.860 19.867 19.000 0.013 0.000 1.147 228 A HN 0.171 nan 8.150 nan 0.000 0.537 229 P HA 0.439 nan 4.420 nan 0.000 0.274 229 P C 0.522 177.857 177.300 0.059 0.000 1.231 229 P CA 0.891 64.013 63.100 0.036 0.000 0.790 229 P CB 0.956 32.672 31.700 0.026 0.000 0.951 230 G N 0.899 109.736 108.800 0.061 0.000 2.742 230 G HA2 -0.179 3.781 3.960 -0.000 0.000 0.257 230 G HA3 -0.179 3.781 3.960 -0.000 0.000 0.257 230 G C -0.348 174.618 174.900 0.110 0.000 1.143 230 G CA -0.722 44.424 45.100 0.076 0.000 1.064 230 G HN 0.674 nan 8.290 nan 0.000 0.529 231 R N 0.707 121.235 120.500 0.047 0.000 2.312 231 R HA 0.538 4.878 4.340 -0.000 0.000 0.311 231 R C 0.599 176.674 176.300 -0.374 0.000 1.004 231 R CA -1.110 54.980 56.100 -0.017 0.000 0.902 231 R CB 0.556 30.876 30.300 0.033 0.000 1.073 231 R HN 0.449 nan 8.270 nan 0.000 0.457 232 L N 4.863 125.489 121.223 -0.995 0.000 2.742 232 L HA 0.053 4.393 4.340 -0.000 0.000 0.275 232 L C -0.889 175.646 176.870 -0.559 0.000 1.141 232 L CA 1.294 55.642 54.840 -0.820 0.000 0.987 232 L CB -0.008 41.451 42.059 -1.000 0.000 1.319 232 L HN 0.635 nan 8.230 nan 0.000 0.478 233 T N 3.593 117.922 114.554 -0.375 0.000 2.952 233 T HA 0.618 4.968 4.350 -0.000 0.000 0.286 233 T C -0.677 173.838 174.700 -0.308 0.000 1.024 233 T CA -0.430 61.466 62.100 -0.340 0.000 1.029 233 T CB 2.079 70.835 68.868 -0.186 0.000 1.094 233 T HN 0.439 nan 8.240 nan 0.000 0.515 234 V N 2.451 122.118 119.914 -0.412 0.000 2.462 234 V HA 0.630 4.750 4.120 -0.000 0.000 0.288 234 V C -1.555 174.414 176.094 -0.208 0.000 1.020 234 V CA -0.760 61.361 62.300 -0.298 0.000 0.857 234 V CB -0.208 31.322 31.823 -0.489 0.000 1.013 234 V HN 0.703 nan 8.190 nan 0.000 0.431 235 F N 3.099 122.962 119.950 -0.145 0.000 2.362 235 F HA 0.695 5.222 4.527 0.000 0.000 0.311 235 F C 1.096 176.862 175.800 -0.056 0.000 1.161 235 F CA -0.236 57.730 58.000 -0.057 0.000 1.085 235 F CB 1.430 40.418 39.000 -0.020 0.000 1.311 235 F HN 0.444 nan 8.300 nan 0.000 0.524 236 T N -0.046 114.650 114.554 0.236 0.000 2.855 236 T HA 0.199 4.549 4.350 -0.000 0.000 0.281 236 T C 0.818 175.604 174.700 0.145 0.000 1.007 236 T CA -0.425 61.772 62.100 0.161 0.000 1.009 236 T CB 1.447 70.428 68.868 0.189 0.000 0.983 236 T HN 0.659 nan 8.240 nan 0.000 0.455 237 E N 2.604 122.864 120.200 0.100 0.000 2.132 237 E HA -0.203 4.147 4.350 -0.000 0.000 0.218 237 E C 1.941 178.583 176.600 0.070 0.000 1.058 237 E CA 2.734 59.173 56.400 0.065 0.000 0.882 237 E CB -0.580 29.154 29.700 0.055 0.000 0.774 237 E HN 0.520 nan 8.360 nan 0.000 0.467 238 S N -0.335 115.417 115.700 0.086 0.000 2.383 238 S HA -0.040 4.430 4.470 -0.000 0.000 0.227 238 S C 1.924 176.591 174.600 0.111 0.000 1.026 238 S CA 0.909 59.159 58.200 0.083 0.000 0.981 238 S CB -0.534 62.713 63.200 0.079 0.000 0.818 238 S HN 0.565 nan 8.310 nan 0.000 0.472 239 A N 1.808 124.720 122.820 0.153 0.000 1.865 239 A HA -0.066 4.254 4.320 -0.000 0.000 0.217 239 A C 2.087 179.831 177.584 0.266 0.000 1.191 239 A CA 1.309 53.473 52.037 0.211 0.000 0.623 239 A CB -0.997 18.151 19.000 0.247 0.000 0.826 239 A HN 0.455 nan 8.150 nan 0.000 0.444 240 L N -0.825 120.543 121.223 0.243 0.000 2.051 240 L HA -0.299 4.041 4.340 -0.000 0.000 0.214 240 L C 2.903 179.815 176.870 0.069 0.000 1.076 240 L CA 1.738 56.624 54.840 0.077 0.000 0.758 240 L CB -0.438 41.560 42.059 -0.101 0.000 0.890 240 L HN 0.481 nan 8.230 nan 0.000 0.433 241 A N -0.898 121.962 122.820 0.067 0.000 1.898 241 A HA -0.220 4.100 4.320 -0.000 0.000 0.216 241 A C 2.066 179.695 177.584 0.076 0.000 1.181 241 A CA 1.526 53.596 52.037 0.055 0.000 0.620 241 A CB -0.418 18.607 19.000 0.041 0.000 0.819 241 A HN 0.515 nan 8.150 nan 0.000 0.442 242 E N -0.425 119.833 120.200 0.096 0.000 2.031 242 E HA -0.128 4.222 4.350 -0.000 0.000 0.193 242 E C 2.001 178.662 176.600 0.102 0.000 0.994 242 E CA 1.220 57.675 56.400 0.091 0.000 0.800 242 E CB -0.296 29.461 29.700 0.096 0.000 0.752 242 E HN 0.311 nan 8.360 nan 0.000 0.447 243 V N 1.588 121.595 119.914 0.155 0.000 2.313 243 V HA -0.374 3.746 4.120 -0.000 0.000 0.253 243 V C 2.364 178.520 176.094 0.104 0.000 1.070 243 V CA 2.003 64.403 62.300 0.168 0.000 1.057 243 V CB -0.804 31.209 31.823 0.317 0.000 0.653 243 V HN 0.382 nan 8.190 nan 0.000 0.450 244 A N -0.611 122.278 122.820 0.115 0.000 2.009 244 A HA -0.311 4.009 4.320 -0.000 0.000 0.222 244 A C 2.024 179.634 177.584 0.045 0.000 1.175 244 A CA 2.307 54.395 52.037 0.085 0.000 0.651 244 A CB -0.461 18.584 19.000 0.076 0.000 0.815 244 A HN 0.733 nan 8.150 nan 0.000 0.459 245 E N -0.912 119.313 120.200 0.042 0.000 2.479 245 E HA 0.034 4.384 4.350 -0.000 0.000 0.193 245 E C 0.601 177.212 176.600 0.018 0.000 1.049 245 E CA -0.400 56.016 56.400 0.027 0.000 0.870 245 E CB 0.211 29.927 29.700 0.028 0.000 0.944 245 E HN 0.422 nan 8.360 nan 0.000 0.492 246 R N 0.000 120.511 120.500 0.018 0.000 2.786 246 R HA 0.000 4.340 4.340 -0.000 0.000 0.208 246 R CA 0.000 56.104 56.100 0.007 0.000 0.921 246 R CB 0.000 30.307 30.300 0.012 0.000 0.687 246 R HN 0.000 nan 8.270 nan 0.000 0.535