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 1vq6_1_C 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 0.000 176.255 176.300 -0.075 0.000 1.140 1 M CA 0.000 55.269 55.300 -0.052 0.000 0.988 1 M CB 0.000 32.568 32.600 -0.053 0.000 1.302 2 Q N 0.717 120.469 119.800 -0.079 0.000 2.397 2 Q HA 0.873 5.213 4.340 -0.000 0.000 0.275 2 Q C -1.414 174.523 176.000 -0.104 0.000 1.090 2 Q CA -0.726 55.024 55.803 -0.088 0.000 0.809 2 Q CB 2.088 30.789 28.738 -0.062 0.000 1.362 2 Q HN 0.704 nan 8.270 nan 0.000 0.431 3 A N 0.922 123.671 122.820 -0.120 0.000 2.355 3 A HA 0.729 5.049 4.320 -0.000 0.000 0.317 3 A C -0.668 176.877 177.584 -0.065 0.000 1.094 3 A CA -0.811 51.159 52.037 -0.111 0.000 0.764 3 A CB 1.224 20.109 19.000 -0.193 0.000 1.230 3 A HN 0.646 nan 8.150 nan 0.000 0.448 4 T N 3.608 118.155 114.554 -0.013 0.000 2.727 4 T HA 0.323 4.673 4.350 -0.000 0.000 0.295 4 T C 0.399 175.089 174.700 -0.017 0.000 0.915 4 T CA 0.424 62.494 62.100 -0.049 0.000 1.066 4 T CB -0.595 68.249 68.868 -0.040 0.000 0.891 4 T HN 0.418 nan 8.240 nan 0.000 0.516 5 I N 3.602 124.117 120.570 -0.092 0.000 2.575 5 I HA 0.234 4.404 4.170 -0.000 0.000 0.285 5 I C -0.329 175.711 176.117 -0.128 0.000 1.085 5 I CA -0.321 60.971 61.300 -0.013 0.000 1.403 5 I CB 0.449 38.432 38.000 -0.028 0.000 1.409 5 I HN 0.529 nan 8.210 nan 0.000 0.557 6 Y N 3.209 123.507 120.300 -0.004 0.000 2.524 6 Y HA 0.285 4.835 4.550 -0.000 0.000 0.344 6 Y C 0.124 176.041 175.900 0.029 0.000 1.012 6 Y CA -1.137 56.969 58.100 0.010 0.000 1.068 6 Y CB 1.247 39.712 38.460 0.008 0.000 1.249 6 Y HN 0.535 nan 8.280 nan 0.000 0.468 7 D N 0.927 121.434 120.400 0.179 0.000 2.332 7 D HA 0.143 4.783 4.640 -0.000 0.000 0.252 7 D C 0.366 176.761 176.300 0.158 0.000 1.050 7 D CA -0.510 53.569 54.000 0.132 0.000 0.970 7 D CB 1.342 42.189 40.800 0.078 0.000 1.141 7 D HN 0.620 nan 8.370 nan 0.000 0.485 8 L N 0.073 121.379 121.223 0.139 0.000 2.834 8 L HA -0.067 4.273 4.340 -0.000 0.000 0.252 8 L C 0.660 177.597 176.870 0.113 0.000 1.152 8 L CA 0.654 55.580 54.840 0.143 0.000 0.898 8 L CB -0.500 41.632 42.059 0.122 0.000 1.078 8 L HN 0.324 nan 8.230 nan 0.000 0.439 9 D N -0.381 120.085 120.400 0.110 0.000 2.498 9 D HA 0.123 4.763 4.640 -0.000 0.000 0.223 9 D C 1.376 177.740 176.300 0.107 0.000 1.125 9 D CA 0.916 54.970 54.000 0.089 0.000 0.835 9 D CB 1.210 42.052 40.800 0.069 0.000 1.086 9 D HN 0.266 nan 8.370 nan 0.000 0.510 10 G N 1.914 110.810 108.800 0.159 0.000 2.164 10 G HA2 -0.194 3.766 3.960 -0.000 0.000 0.212 10 G HA3 -0.194 3.766 3.960 -0.000 0.000 0.212 10 G C -0.269 174.808 174.900 0.295 0.000 1.031 10 G CA -0.480 44.747 45.100 0.211 0.000 0.730 10 G HN 0.133 nan 8.290 nan 0.000 0.501 11 N N 0.788 119.632 118.700 0.240 0.000 2.284 11 N HA 0.563 5.303 4.740 -0.000 0.000 0.300 11 N C 0.505 175.964 175.510 -0.086 0.000 1.047 11 N CA 0.191 53.303 53.050 0.104 0.000 0.821 11 N CB 1.657 40.173 38.487 0.048 0.000 1.337 11 N HN 0.545 nan 8.380 nan 0.000 0.482 12 T N -1.423 112.967 114.554 -0.273 0.000 2.934 12 T HA -0.067 4.283 4.350 -0.000 0.000 0.321 12 T C 0.152 174.696 174.700 -0.260 0.000 1.080 12 T CA 0.269 62.075 62.100 -0.491 0.000 1.132 12 T CB 0.578 69.249 68.868 -0.328 0.000 1.039 12 T HN 0.531 nan 8.240 nan 0.000 0.543 13 D N 1.481 121.729 120.400 -0.252 0.000 3.407 13 D HA 0.354 4.994 4.640 -0.000 0.000 0.291 13 D C 0.629 176.865 176.300 -0.108 0.000 1.309 13 D CA 0.524 54.448 54.000 -0.126 0.000 0.747 13 D CB -0.060 40.696 40.800 -0.072 0.000 1.343 13 D HN 1.269 nan 8.370 nan 0.000 0.631 14 G N 1.619 110.348 108.800 -0.118 0.000 2.512 14 G HA2 -0.046 3.914 3.960 -0.000 0.000 0.210 14 G HA3 -0.046 3.914 3.960 -0.000 0.000 0.210 14 G C -0.944 173.893 174.900 -0.105 0.000 1.295 14 G CA 0.014 45.060 45.100 -0.089 0.000 0.934 14 G HN 0.577 nan 8.290 nan 0.000 0.554 15 E N -2.705 117.448 120.200 -0.077 0.000 2.500 15 E HA 0.502 4.852 4.350 -0.000 0.000 0.288 15 E C -1.146 175.416 176.600 -0.063 0.000 1.147 15 E CA -0.971 55.383 56.400 -0.077 0.000 0.916 15 E CB 0.896 30.547 29.700 -0.082 0.000 1.181 15 E HN 1.203 nan 8.360 nan 0.000 0.433 16 V N 0.512 120.384 119.914 -0.070 0.000 3.158 16 V HA 0.401 4.521 4.120 -0.000 0.000 0.315 16 V C -0.439 175.603 176.094 -0.087 0.000 1.148 16 V CA -1.025 61.234 62.300 -0.069 0.000 1.042 16 V CB 1.829 33.614 31.823 -0.064 0.000 1.101 16 V HN 0.731 nan 8.190 nan 0.000 0.448 17 D N 1.806 122.160 120.400 -0.077 0.000 2.390 17 D HA 0.237 4.876 4.640 -0.000 0.000 0.249 17 D C -0.319 175.903 176.300 -0.130 0.000 1.144 17 D CA -0.139 53.810 54.000 -0.085 0.000 0.880 17 D CB 1.716 42.482 40.800 -0.055 0.000 1.182 17 D HN 0.275 nan 8.370 nan 0.000 0.451 18 L N 5.743 126.862 121.223 -0.174 0.000 2.369 18 L HA 0.195 4.535 4.340 -0.000 0.000 0.279 18 L C -2.023 174.742 176.870 -0.175 0.000 1.108 18 L CA -1.220 53.436 54.840 -0.307 0.000 0.852 18 L CB 0.234 42.075 42.059 -0.363 0.000 1.169 18 L HN 0.162 nan 8.230 nan 0.000 0.452 19 P HA -0.052 nan 4.420 nan 0.000 0.269 19 P C -0.138 177.254 177.300 0.153 0.000 1.205 19 P CA -0.023 63.112 63.100 0.059 0.000 0.780 19 P CB 0.666 32.447 31.700 0.134 0.000 0.858 20 D N 0.706 121.166 120.400 0.101 0.000 2.149 20 D HA -0.130 4.510 4.640 -0.000 0.000 0.198 20 D C 1.823 178.183 176.300 0.099 0.000 0.990 20 D CA 1.513 55.564 54.000 0.084 0.000 0.839 20 D CB -0.544 40.282 40.800 0.043 0.000 0.948 20 D HN 0.279 nan 8.370 nan 0.000 0.460 21 V N -0.826 119.141 119.914 0.087 0.000 2.453 21 V HA -0.259 3.861 4.120 -0.000 0.000 0.252 21 V C 2.055 178.103 176.094 -0.077 0.000 1.068 21 V CA 1.372 63.653 62.300 -0.032 0.000 1.070 21 V CB -1.379 30.360 31.823 -0.140 0.000 0.664 21 V HN -0.042 nan 8.190 nan 0.000 0.461 22 F N 1.078 120.995 119.950 -0.054 0.000 2.722 22 F HA 0.125 4.652 4.527 -0.000 0.000 0.298 22 F C 2.222 178.000 175.800 -0.038 0.000 1.175 22 F CA 1.102 59.068 58.000 -0.058 0.000 1.462 22 F CB -0.574 38.367 39.000 -0.099 0.000 1.111 22 F HN 0.274 nan 8.300 nan 0.000 0.592 23 E N -0.866 119.405 120.200 0.118 0.000 2.476 23 E HA 0.058 4.408 4.350 -0.000 0.000 0.196 23 E C 0.280 176.897 176.600 0.028 0.000 1.029 23 E CA -0.035 56.404 56.400 0.064 0.000 0.896 23 E CB 0.209 29.940 29.700 0.051 0.000 1.012 23 E HN 0.082 nan 8.360 nan 0.000 0.475 24 T N 4.101 118.658 114.554 0.006 0.000 2.870 24 T HA 0.094 4.444 4.350 -0.000 0.000 0.300 24 T C -2.233 172.462 174.700 -0.008 0.000 0.989 24 T CA -1.151 60.941 62.100 -0.014 0.000 1.139 24 T CB 0.747 69.589 68.868 -0.045 0.000 0.920 24 T HN 0.041 nan 8.240 nan 0.000 0.537 25 P HA 0.093 nan 4.420 nan 0.000 0.266 25 P C -0.147 177.150 177.300 -0.004 0.000 1.215 25 P CA -0.276 62.824 63.100 0.000 0.000 0.763 25 P CB 0.291 31.991 31.700 0.001 0.000 0.806 26 V N 5.282 125.196 119.914 0.000 0.000 2.644 26 V HA -0.076 4.044 4.120 -0.000 0.000 0.305 26 V C 1.361 177.454 176.094 -0.001 0.000 1.053 26 V CA 0.907 63.207 62.300 -0.001 0.000 1.186 26 V CB -0.584 31.244 31.823 0.008 0.000 0.895 26 V HN 0.554 nan 8.190 nan 0.000 0.490 27 R N 3.109 123.606 120.500 -0.005 0.000 2.681 27 R HA 0.240 4.580 4.340 -0.000 0.000 0.277 27 R C 1.360 177.658 176.300 -0.003 0.000 1.563 27 R CA 0.477 56.575 56.100 -0.004 0.000 1.673 27 R CB 0.414 30.710 30.300 -0.007 0.000 1.258 27 R HN 0.868 nan 8.270 nan 0.000 0.650 28 S N 0.114 115.815 115.700 0.001 0.000 2.402 28 S HA -0.257 4.213 4.470 -0.000 0.000 0.233 28 S C 1.482 176.083 174.600 0.001 0.000 1.030 28 S CA 1.623 59.825 58.200 0.002 0.000 1.003 28 S CB -0.239 62.965 63.200 0.006 0.000 0.813 28 S HN 0.672 nan 8.310 nan 0.000 0.477 29 D N 2.237 122.637 120.400 0.001 0.000 2.097 29 D HA -0.143 4.497 4.640 -0.000 0.000 0.195 29 D C 2.117 178.417 176.300 -0.001 0.000 0.989 29 D CA 1.125 55.126 54.000 0.000 0.000 0.827 29 D CB -0.677 40.123 40.800 0.000 0.000 0.966 29 D HN 0.502 nan 8.370 nan 0.000 0.456 30 L N 0.161 121.382 121.223 -0.003 0.000 2.141 30 L HA -0.058 4.282 4.340 -0.000 0.000 0.209 30 L C 2.831 179.697 176.870 -0.005 0.000 1.094 30 L CA 0.557 55.394 54.840 -0.004 0.000 0.763 30 L CB -0.283 41.773 42.059 -0.006 0.000 0.908 30 L HN 0.012 nan 8.230 nan 0.000 0.437 31 I N -0.160 120.406 120.570 -0.005 0.000 2.202 31 I HA -0.174 3.996 4.170 -0.000 0.000 0.242 31 I C 2.666 178.782 176.117 -0.002 0.000 1.091 31 I CA 1.385 62.682 61.300 -0.005 0.000 1.368 31 I CB -0.871 37.126 38.000 -0.005 0.000 1.058 31 I HN 0.242 nan 8.210 nan 0.000 0.410 32 G N 0.896 109.696 108.800 -0.000 0.000 2.442 32 G HA2 -0.312 3.647 3.960 -0.000 0.000 0.219 32 G HA3 -0.312 3.647 3.960 -0.000 0.000 0.219 32 G C 1.716 176.616 174.900 0.001 0.000 1.141 32 G CA 0.949 46.050 45.100 0.001 0.000 0.763 32 G HN 0.326 nan 8.290 nan 0.000 0.554 33 K N 0.485 120.885 120.400 -0.000 0.000 2.057 33 K HA 0.113 4.433 4.320 -0.000 0.000 0.206 33 K C 2.751 179.351 176.600 -0.000 0.000 1.050 33 K CA 1.155 57.442 56.287 -0.000 0.000 0.935 33 K CB -0.278 32.221 32.500 -0.001 0.000 0.715 33 K HN 0.205 nan 8.250 nan 0.000 0.439 34 A N 0.428 123.247 122.820 -0.002 0.000 2.015 34 A HA -0.052 4.268 4.320 -0.000 0.000 0.219 34 A C 2.099 179.682 177.584 -0.001 0.000 1.163 34 A CA 1.224 53.260 52.037 -0.002 0.000 0.646 34 A CB -0.252 18.745 19.000 -0.005 0.000 0.806 34 A HN 0.175 nan 8.150 nan 0.000 0.448 35 V N -0.525 119.389 119.914 0.000 0.000 2.407 35 V HA -0.140 3.980 4.120 -0.000 0.000 0.245 35 V C 2.516 178.612 176.094 0.003 0.000 1.041 35 V CA 1.728 64.028 62.300 0.002 0.000 1.040 35 V CB -0.699 31.126 31.823 0.002 0.000 0.671 35 V HN 0.498 nan 8.190 nan 0.000 0.455 36 R N 0.031 120.533 120.500 0.003 0.000 2.105 36 R HA -0.166 4.174 4.340 -0.000 0.000 0.239 36 R C 2.370 178.673 176.300 0.006 0.000 1.135 36 R CA 1.561 57.664 56.100 0.005 0.000 0.967 36 R CB -0.449 29.854 30.300 0.004 0.000 0.861 36 R HN 0.552 nan 8.270 nan 0.000 0.442 37 A N 0.801 123.624 122.820 0.005 0.000 1.855 37 A HA -0.083 4.237 4.320 -0.000 0.000 0.215 37 A C 2.336 179.924 177.584 0.006 0.000 1.191 37 A CA 1.547 53.587 52.037 0.005 0.000 0.613 37 A CB -0.760 18.242 19.000 0.004 0.000 0.829 37 A HN 0.401 nan 8.150 nan 0.000 0.442 38 A N -0.802 122.021 122.820 0.005 0.000 1.940 38 A HA -0.255 4.065 4.320 -0.000 0.000 0.219 38 A C 2.125 179.714 177.584 0.008 0.000 1.176 38 A CA 1.846 53.886 52.037 0.006 0.000 0.631 38 A CB -0.596 18.406 19.000 0.004 0.000 0.814 38 A HN 0.674 nan 8.150 nan 0.000 0.446 39 Q N -1.077 118.728 119.800 0.008 0.000 2.119 39 Q HA -0.025 4.315 4.340 -0.000 0.000 0.201 39 Q C 2.409 178.416 176.000 0.012 0.000 0.972 39 Q CA 1.164 56.972 55.803 0.009 0.000 0.847 39 Q CB -0.280 28.463 28.738 0.007 0.000 0.903 39 Q HN 0.709 nan 8.270 nan 0.000 0.433 40 A N 1.359 124.186 122.820 0.013 0.000 1.874 40 A HA -0.129 4.191 4.320 -0.000 0.000 0.214 40 A C 1.665 179.261 177.584 0.019 0.000 1.189 40 A CA 1.019 53.067 52.037 0.018 0.000 0.615 40 A CB -0.366 18.644 19.000 0.016 0.000 0.830 40 A HN 0.289 nan 8.150 nan 0.000 0.443 41 N N 0.331 119.040 118.700 0.015 0.000 2.513 41 N HA -0.157 4.583 4.740 -0.000 0.000 0.187 41 N C 1.350 176.870 175.510 0.016 0.000 1.056 41 N CA 1.453 54.512 53.050 0.015 0.000 0.907 41 N CB -0.267 38.227 38.487 0.011 0.000 0.954 41 N HN 0.791 nan 8.380 nan 0.000 0.445 42 R N -0.409 120.101 120.500 0.016 0.000 2.393 42 R HA 0.276 4.616 4.340 -0.000 0.000 0.244 42 R C -0.076 176.237 176.300 0.020 0.000 0.920 42 R CA -0.376 55.734 56.100 0.016 0.000 1.076 42 R CB 0.231 30.538 30.300 0.013 0.000 1.119 42 R HN -0.259 nan 8.270 nan 0.000 0.524 43 K N 2.097 122.513 120.400 0.027 0.000 2.298 43 K HA 0.138 4.458 4.320 -0.000 0.000 0.280 43 K C -0.446 176.185 176.600 0.053 0.000 1.032 43 K CA -0.023 56.287 56.287 0.038 0.000 0.958 43 K CB 1.099 33.629 32.500 0.049 0.000 0.978 43 K HN 0.194 nan 8.250 nan 0.000 0.472 44 Q N 1.603 121.439 119.800 0.061 0.000 2.235 44 Q HA 0.170 4.510 4.340 -0.000 0.000 0.250 44 Q C -0.690 175.400 176.000 0.151 0.000 0.909 44 Q CA -0.786 55.065 55.803 0.079 0.000 0.910 44 Q CB 1.107 29.880 28.738 0.058 0.000 1.223 44 Q HN 0.476 nan 8.270 nan 0.000 0.432 45 D N 1.687 122.159 120.400 0.121 0.000 2.414 45 D HA 0.142 4.782 4.640 -0.000 0.000 0.242 45 D C -0.682 175.741 176.300 0.205 0.000 1.129 45 D CA 0.710 54.783 54.000 0.122 0.000 0.885 45 D CB 0.376 41.202 40.800 0.043 0.000 1.198 45 D HN 0.376 nan 8.370 nan 0.000 0.437 46 Y N -1.400 118.902 120.300 0.004 0.000 2.728 46 Y HA 0.738 5.288 4.550 -0.000 0.000 0.330 46 Y C -0.259 175.643 175.900 0.004 0.000 1.234 46 Y CA -1.145 56.958 58.100 0.005 0.000 1.070 46 Y CB 1.343 39.806 38.460 0.005 0.000 1.300 46 Y HN 0.545 nan 8.280 nan 0.000 0.467 47 G N 0.370 109.194 108.800 0.039 0.000 2.368 47 G HA2 0.443 4.403 3.960 -0.000 0.000 0.303 47 G HA3 0.443 4.403 3.960 -0.000 0.000 0.303 47 G C -1.438 173.483 174.900 0.035 0.000 1.590 47 G CA -0.575 44.481 45.100 -0.074 0.000 0.938 47 G HN 1.210 nan 8.290 nan 0.000 0.675 48 S N 0.467 116.181 115.700 0.023 0.000 2.614 48 S HA 0.526 4.996 4.470 -0.000 0.000 0.265 48 S C 0.169 174.779 174.600 0.017 0.000 1.303 48 S CA -0.434 57.787 58.200 0.035 0.000 1.000 48 S CB 1.590 64.809 63.200 0.031 0.000 0.935 48 S HN 0.762 nan 8.310 nan 0.000 0.551 49 D N 0.801 121.219 120.400 0.031 0.000 2.487 49 D HA -0.027 4.613 4.640 -0.000 0.000 0.243 49 D C 1.124 177.430 176.300 0.010 0.000 1.154 49 D CA 0.265 54.288 54.000 0.039 0.000 0.876 49 D CB 0.502 41.340 40.800 0.064 0.000 1.161 49 D HN 0.632 nan 8.370 nan 0.000 0.478 50 E N 2.965 123.150 120.200 -0.025 0.000 2.209 50 E HA -0.232 4.118 4.350 -0.000 0.000 0.196 50 E C 0.788 177.238 176.600 -0.250 0.000 0.993 50 E CA 1.006 57.311 56.400 -0.157 0.000 0.819 50 E CB -0.004 29.555 29.700 -0.236 0.000 0.745 50 E HN 0.676 nan 8.360 nan 0.000 0.477 51 Y N 0.021 120.319 120.300 -0.004 0.000 2.467 51 Y HA 0.299 4.849 4.550 -0.000 0.000 0.250 51 Y C 0.796 176.694 175.900 -0.004 0.000 1.155 51 Y CA -0.550 57.548 58.100 -0.005 0.000 1.249 51 Y CB 0.690 39.148 38.460 -0.004 0.000 1.146 51 Y HN -0.130 nan 8.280 nan 0.000 0.524 52 A N 0.502 123.391 122.820 0.114 0.000 2.548 52 A HA 0.366 4.686 4.320 -0.000 0.000 0.247 52 A C 1.605 179.224 177.584 0.057 0.000 1.067 52 A CA 1.057 53.138 52.037 0.075 0.000 0.757 52 A CB -0.819 18.208 19.000 0.046 0.000 0.996 52 A HN 0.907 nan 8.150 nan 0.000 0.504 53 G N 1.294 110.127 108.800 0.055 0.000 2.205 53 G HA2 -0.252 3.708 3.960 -0.000 0.000 0.261 53 G HA3 -0.252 3.708 3.960 -0.000 0.000 0.261 53 G C 0.574 175.504 174.900 0.050 0.000 0.980 53 G CA 0.576 45.701 45.100 0.041 0.000 0.632 53 G HN 0.872 nan 8.290 nan 0.000 0.533 54 L N -0.294 120.981 121.223 0.087 0.000 2.640 54 L HA 0.307 4.647 4.340 -0.000 0.000 0.230 54 L C 1.529 178.455 176.870 0.093 0.000 1.123 54 L CA -0.201 54.704 54.840 0.107 0.000 0.900 54 L CB 0.282 42.452 42.059 0.186 0.000 1.146 54 L HN 0.073 nan 8.230 nan 0.000 0.484 55 R N 0.652 121.189 120.500 0.062 0.000 3.266 55 R HA 0.235 4.575 4.340 -0.000 0.000 0.224 55 R C -0.228 176.076 176.300 0.006 0.000 1.525 55 R CA 0.127 56.236 56.100 0.014 0.000 1.364 55 R CB 0.221 30.521 30.300 -0.000 0.000 1.276 55 R HN -0.064 nan 8.270 nan 0.000 0.660 56 T N -0.185 114.373 114.554 0.006 0.000 2.927 56 T HA 0.223 4.573 4.350 -0.000 0.000 0.350 56 T C -2.514 172.184 174.700 -0.003 0.000 1.746 56 T CA -1.039 61.061 62.100 0.001 0.000 1.081 56 T CB 1.511 70.384 68.868 0.009 0.000 1.551 56 T HN 0.248 nan 8.240 nan 0.000 0.489 57 P HA 0.436 nan 4.420 nan 0.000 0.272 57 P C 0.311 177.592 177.300 -0.031 0.000 1.408 57 P CA -0.137 62.950 63.100 -0.022 0.000 0.996 57 P CB -0.187 31.496 31.700 -0.028 0.000 1.481 58 A N 0.939 123.747 122.820 -0.020 0.000 2.603 58 A HA -0.004 4.316 4.320 -0.000 0.000 0.235 58 A C 0.378 177.934 177.584 -0.048 0.000 1.035 58 A CA 0.754 52.776 52.037 -0.025 0.000 0.755 58 A CB -0.111 18.892 19.000 0.005 0.000 0.954 58 A HN 0.290 nan 8.150 nan 0.000 0.511 59 E N 0.670 120.811 120.200 -0.098 0.000 2.359 59 E HA 0.492 4.842 4.350 -0.000 0.000 0.266 59 E C -0.792 175.720 176.600 -0.148 0.000 0.920 59 E CA -0.768 55.553 56.400 -0.131 0.000 0.788 59 E CB 2.031 31.615 29.700 -0.194 0.000 1.279 59 E HN 0.587 nan 8.360 nan 0.000 0.438 60 S N 0.256 115.892 115.700 -0.107 0.000 2.541 60 S HA 0.256 4.726 4.470 -0.000 0.000 0.283 60 S C 0.085 174.630 174.600 -0.090 0.000 1.196 60 S CA -0.480 57.712 58.200 -0.013 0.000 1.062 60 S CB 0.216 63.428 63.200 0.019 0.000 1.009 60 S HN 0.432 nan 8.310 nan 0.000 0.502 61 F N 3.506 123.435 119.950 -0.035 0.000 2.780 61 F HA 0.279 4.806 4.527 -0.000 0.000 0.299 61 F C 1.891 177.630 175.800 -0.102 0.000 1.146 61 F CA 0.695 58.667 58.000 -0.045 0.000 1.428 61 F CB -0.746 38.245 39.000 -0.014 0.000 1.115 61 F HN 0.963 nan 8.300 nan 0.000 0.583 62 G N -0.058 108.710 108.800 -0.054 0.000 2.562 62 G HA2 -0.245 3.715 3.960 -0.000 0.000 0.250 62 G HA3 -0.245 3.715 3.960 -0.000 0.000 0.250 62 G C -0.005 174.756 174.900 -0.232 0.000 1.269 62 G CA -0.376 44.495 45.100 -0.383 0.000 0.919 62 G HN 0.235 nan 8.290 nan 0.000 0.574 63 S N 0.081 115.711 115.700 -0.116 0.000 2.632 63 S HA 0.631 5.101 4.470 -0.000 0.000 0.267 63 S C 1.331 175.984 174.600 0.088 0.000 1.276 63 S CA 1.223 59.515 58.200 0.154 0.000 0.998 63 S CB 1.222 64.527 63.200 0.175 0.000 0.953 63 S HN 2.554 nan 8.310 nan 0.000 0.547 64 G N 1.140 109.992 108.800 0.086 0.000 2.545 64 G HA2 -0.170 3.790 3.960 -0.000 0.000 0.195 64 G HA3 -0.170 3.790 3.960 -0.000 0.000 0.195 64 G C 0.388 175.304 174.900 0.026 0.000 1.009 64 G CA -0.076 45.054 45.100 0.050 0.000 0.703 64 G HN 0.691 nan 8.290 nan 0.000 0.479 65 R N 0.696 121.205 120.500 0.016 0.000 2.613 65 R HA 0.529 4.869 4.340 -0.000 0.000 0.361 65 R C 1.285 177.569 176.300 -0.027 0.000 1.072 65 R CA 0.455 56.536 56.100 -0.031 0.000 1.089 65 R CB 0.322 30.558 30.300 -0.106 0.000 1.343 65 R HN 1.443 nan 8.270 nan 0.000 0.571 66 G N 1.360 110.162 108.800 0.003 0.000 2.273 66 G HA2 -0.325 3.635 3.960 -0.000 0.000 0.280 66 G HA3 -0.325 3.635 3.960 -0.000 0.000 0.280 66 G C -0.447 174.449 174.900 -0.007 0.000 1.047 66 G CA 0.383 45.482 45.100 -0.002 0.000 0.869 66 G HN 0.525 nan 8.290 nan 0.000 0.502 67 Q N -1.024 118.785 119.800 0.015 0.000 2.397 67 Q HA 0.713 5.053 4.340 -0.000 0.000 0.275 67 Q C 0.318 176.356 176.000 0.063 0.000 1.090 67 Q CA -0.387 55.427 55.803 0.017 0.000 0.809 67 Q CB 2.034 30.763 28.738 -0.014 0.000 1.362 67 Q HN 0.861 nan 8.270 nan 0.000 0.431 68 A N 1.081 123.919 122.820 0.030 0.000 2.483 68 A HA 0.066 4.386 4.320 -0.000 0.000 0.238 68 A C -0.739 176.930 177.584 0.141 0.000 1.070 68 A CA 0.113 52.154 52.037 0.007 0.000 0.770 68 A CB -0.107 18.890 19.000 -0.005 0.000 1.008 68 A HN 0.798 nan 8.150 nan 0.000 0.497 69 H N 0.896 119.991 119.070 0.042 0.000 3.216 69 H HA 0.341 4.897 4.556 -0.000 0.000 0.263 69 H C -0.772 174.588 175.328 0.053 0.000 1.601 69 H CA -0.487 55.596 56.048 0.058 0.000 1.509 69 H CB -0.207 29.581 29.762 0.043 0.000 1.759 69 H HN 0.285 nan 8.280 nan 0.000 0.533 70 V N 4.358 124.381 119.914 0.181 0.000 2.487 70 V HA 0.198 4.318 4.120 -0.000 0.000 0.298 70 V C -2.113 174.053 176.094 0.121 0.000 1.028 70 V CA -2.405 59.966 62.300 0.119 0.000 0.860 70 V CB 1.885 33.760 31.823 0.087 0.000 0.991 70 V HN 0.496 nan 8.190 nan 0.000 0.427 71 P HA 0.197 nan 4.420 nan 0.000 0.264 71 P C -0.664 176.684 177.300 0.080 0.000 1.183 71 P CA 0.246 63.380 63.100 0.057 0.000 0.763 71 P CB 0.412 32.129 31.700 0.027 0.000 0.807 72 K N 2.100 122.557 120.400 0.095 0.000 2.482 72 K HA 0.720 5.040 4.320 -0.000 0.000 0.257 72 K C -1.383 175.271 176.600 0.090 0.000 0.969 72 K CA -0.946 55.422 56.287 0.135 0.000 0.842 72 K CB 2.056 34.724 32.500 0.280 0.000 1.359 72 K HN 0.200 nan 8.250 nan 0.000 0.441 73 L N 1.960 123.234 121.223 0.086 0.000 2.470 73 L HA 0.300 4.640 4.340 -0.000 0.000 0.268 73 L C -1.350 175.563 176.870 0.072 0.000 0.964 73 L CA 0.046 54.921 54.840 0.058 0.000 0.839 73 L CB 1.644 43.718 42.059 0.026 0.000 1.276 73 L HN 0.662 nan 8.230 nan 0.000 0.403 74 D N 4.093 124.542 120.400 0.082 0.000 2.723 74 D HA -0.179 4.461 4.640 -0.000 0.000 0.236 74 D C 1.055 177.401 176.300 0.077 0.000 1.138 74 D CA 1.569 55.612 54.000 0.071 0.000 0.676 74 D CB -1.097 39.729 40.800 0.043 0.000 1.069 74 D HN 1.206 nan 8.370 nan 0.000 0.430 75 G N 0.091 108.963 108.800 0.120 0.000 2.258 75 G HA2 -0.384 3.576 3.960 -0.000 0.000 0.274 75 G HA3 -0.384 3.576 3.960 -0.000 0.000 0.274 75 G C 0.302 175.239 174.900 0.061 0.000 1.021 75 G CA 0.845 45.998 45.100 0.087 0.000 0.798 75 G HN 0.644 nan 8.290 nan 0.000 0.507 76 R N -0.147 120.396 120.500 0.071 0.000 2.513 76 R HA 0.671 5.011 4.340 -0.000 0.000 0.301 76 R C 0.597 176.933 176.300 0.061 0.000 0.968 76 R CA -0.020 56.111 56.100 0.051 0.000 0.872 76 R CB 0.983 31.306 30.300 0.038 0.000 1.177 76 R HN 0.610 nan 8.270 nan 0.000 0.444 77 A N 3.703 126.556 122.820 0.054 0.000 2.466 77 A HA 0.417 4.737 4.320 -0.000 0.000 0.238 77 A C -0.187 177.422 177.584 0.043 0.000 1.074 77 A CA 0.268 52.339 52.037 0.056 0.000 0.774 77 A CB 0.431 19.460 19.000 0.047 0.000 1.015 77 A HN 0.866 nan 8.150 nan 0.000 0.498 78 R N -0.986 119.538 120.500 0.041 0.000 2.756 78 R HA 0.548 4.888 4.340 -0.000 0.000 0.273 78 R C 0.783 177.098 176.300 0.025 0.000 1.030 78 R CA -0.238 55.880 56.100 0.030 0.000 0.887 78 R CB 0.998 31.315 30.300 0.028 0.000 1.274 78 R HN 0.976 nan 8.270 nan 0.000 0.461 79 R N -0.573 119.940 120.500 0.021 0.000 1.247 79 R HA -0.225 4.115 4.340 -0.000 0.000 0.031 79 R C -0.016 176.289 176.300 0.008 0.000 0.958 79 R CA 1.991 58.101 56.100 0.017 0.000 1.979 79 R CB -1.907 28.404 30.300 0.017 0.000 0.185 79 R HN 0.425 nan 8.270 nan 0.000 0.728 80 V N -0.259 119.661 119.914 0.009 0.000 2.928 80 V HA 0.073 4.193 4.120 -0.000 0.000 0.307 80 V C -1.522 174.569 176.094 -0.005 0.000 1.105 80 V CA -0.050 62.251 62.300 0.001 0.000 1.223 80 V CB 0.564 32.393 31.823 0.010 0.000 0.930 80 V HN 0.318 nan 8.190 nan 0.000 0.499 81 P HA -0.159 nan 4.420 nan 0.000 0.218 81 P C 1.537 178.833 177.300 -0.008 0.000 1.148 81 P CA 1.564 64.651 63.100 -0.022 0.000 0.822 81 P CB -0.044 31.629 31.700 -0.045 0.000 0.784 82 Q N -0.714 119.085 119.800 -0.002 0.000 2.444 82 Q HA 0.117 4.457 4.340 -0.000 0.000 0.206 82 Q C 0.282 176.287 176.000 0.008 0.000 0.948 82 Q CA 0.283 56.088 55.803 0.004 0.000 0.946 82 Q CB -0.260 28.482 28.738 0.005 0.000 1.027 82 Q HN 0.039 nan 8.270 nan 0.000 0.513 83 A N 0.941 123.766 122.820 0.009 0.000 2.305 83 A HA 0.531 4.851 4.320 -0.000 0.000 0.322 83 A C -0.201 177.391 177.584 0.013 0.000 1.187 83 A CA -0.667 51.378 52.037 0.014 0.000 0.825 83 A CB 1.336 20.348 19.000 0.019 0.000 1.164 83 A HN 0.117 nan 8.150 nan 0.000 0.498 84 V N 3.997 123.920 119.914 0.013 0.000 2.599 84 V HA 0.116 4.236 4.120 -0.000 0.000 0.300 84 V C 0.627 176.730 176.094 0.015 0.000 1.034 84 V CA 0.518 62.826 62.300 0.013 0.000 1.115 84 V CB 0.296 32.127 31.823 0.012 0.000 0.934 84 V HN 1.044 nan 8.190 nan 0.000 0.485 85 K N 1.044 121.452 120.400 0.014 0.000 3.553 85 K HA -0.140 4.180 4.320 -0.000 0.000 0.303 85 K C 0.649 177.259 176.600 0.016 0.000 1.327 85 K CA 1.201 57.497 56.287 0.016 0.000 0.983 85 K CB -1.978 30.532 32.500 0.017 0.000 1.275 85 K HN 1.039 nan 8.250 nan 0.000 0.453 86 G N 1.514 110.322 108.800 0.013 0.000 2.572 86 G HA2 0.355 4.315 3.960 -0.000 0.000 0.261 86 G HA3 0.355 4.315 3.960 -0.000 0.000 0.261 86 G C 0.378 175.281 174.900 0.005 0.000 1.197 86 G CA -0.104 45.002 45.100 0.010 0.000 0.870 86 G HN 0.359 nan 8.290 nan 0.000 0.548 87 R N -0.982 119.517 120.500 -0.001 0.000 2.861 87 R HA 0.292 4.632 4.340 -0.000 0.000 0.268 87 R C 0.070 176.357 176.300 -0.023 0.000 1.027 87 R CA -0.062 56.032 56.100 -0.011 0.000 1.163 87 R CB 0.216 30.501 30.300 -0.024 0.000 1.060 87 R HN 0.312 nan 8.270 nan 0.000 0.483 88 S N 0.199 115.882 115.700 -0.028 0.000 2.430 88 S HA 0.337 4.807 4.470 -0.000 0.000 0.289 88 S C 1.169 175.723 174.600 -0.077 0.000 1.143 88 S CA -0.065 58.116 58.200 -0.031 0.000 1.067 88 S CB 1.161 64.356 63.200 -0.009 0.000 0.964 88 S HN 0.705 nan 8.310 nan 0.000 0.485 89 A N 4.678 127.430 122.820 -0.114 0.000 1.869 89 A HA -0.106 4.214 4.320 -0.000 0.000 0.218 89 A C 0.907 178.223 177.584 -0.446 0.000 1.203 89 A CA 1.480 53.349 52.037 -0.281 0.000 0.638 89 A CB -0.542 18.294 19.000 -0.274 0.000 0.831 89 A HN 0.922 nan 8.150 nan 0.000 0.450 90 H N -0.631 118.430 119.070 -0.014 0.000 2.380 90 H HA 0.328 4.884 4.556 -0.000 0.000 0.231 90 H C -2.514 172.801 175.328 -0.022 0.000 1.415 90 H CA -1.696 54.340 56.048 -0.021 0.000 1.433 90 H CB 0.099 29.851 29.762 -0.017 0.000 1.544 90 H HN 0.494 nan 8.280 nan 0.000 0.503 91 P HA 0.272 nan 4.420 nan 0.000 0.277 91 P C -2.735 174.556 177.300 -0.016 0.000 1.271 91 P CA -1.662 61.450 63.100 0.019 0.000 0.795 91 P CB 0.614 32.312 31.700 -0.003 0.000 1.101 92 P HA 0.193 nan 4.420 nan 0.000 0.268 92 P C -0.580 176.591 177.300 -0.215 0.000 1.204 92 P CA 0.463 63.451 63.100 -0.187 0.000 0.768 92 P CB 0.254 31.837 31.700 -0.195 0.000 0.842 93 K N 1.607 121.855 120.400 -0.252 0.000 2.345 93 K HA 0.276 4.596 4.320 -0.000 0.000 0.255 93 K C 1.041 177.518 176.600 -0.204 0.000 0.934 93 K CA -0.565 55.614 56.287 -0.180 0.000 0.801 93 K CB 1.388 33.822 32.500 -0.109 0.000 1.137 93 K HN 0.191 nan 8.250 nan 0.000 0.424 94 T N 1.849 116.316 114.554 -0.145 0.000 2.803 94 T HA -0.136 4.214 4.350 -0.000 0.000 0.269 94 T C 0.922 175.577 174.700 -0.076 0.000 1.052 94 T CA 1.726 63.765 62.100 -0.102 0.000 1.136 94 T CB -0.016 68.821 68.868 -0.050 0.000 0.864 94 T HN 0.536 nan 8.240 nan 0.000 0.467 95 E N 1.027 121.185 120.200 -0.069 0.000 2.338 95 E HA 0.040 4.390 4.350 -0.000 0.000 0.197 95 E C 0.930 177.500 176.600 -0.051 0.000 1.007 95 E CA 0.393 56.763 56.400 -0.050 0.000 0.849 95 E CB -0.059 29.614 29.700 -0.044 0.000 0.774 95 E HN 0.411 nan 8.360 nan 0.000 0.506 96 K N 2.033 122.389 120.400 -0.073 0.000 2.412 96 K HA -0.053 4.267 4.320 -0.000 0.000 0.281 96 K C -0.449 176.126 176.600 -0.042 0.000 1.027 96 K CA -0.187 56.062 56.287 -0.064 0.000 0.989 96 K CB 0.457 32.901 32.500 -0.093 0.000 0.935 96 K HN -0.152 nan 8.250 nan 0.000 0.475 97 D N 4.173 124.557 120.400 -0.027 0.000 2.336 97 D HA 0.062 4.702 4.640 -0.000 0.000 0.249 97 D C -0.072 176.225 176.300 -0.005 0.000 1.213 97 D CA 0.015 54.007 54.000 -0.013 0.000 0.870 97 D CB 0.635 41.429 40.800 -0.010 0.000 1.076 97 D HN 0.506 nan 8.370 nan 0.000 0.483 98 R N 1.519 122.022 120.500 0.006 0.000 2.427 98 R HA 0.127 4.467 4.340 -0.000 0.000 0.262 98 R C 0.695 177.008 176.300 0.021 0.000 0.943 98 R CA -0.346 55.766 56.100 0.020 0.000 1.081 98 R CB 0.369 30.696 30.300 0.044 0.000 1.166 98 R HN 0.344 nan 8.270 nan 0.000 0.534 99 S N -0.109 115.599 115.700 0.013 0.000 2.672 99 S HA 0.531 5.001 4.470 -0.000 0.000 0.276 99 S C -0.110 174.495 174.600 0.008 0.000 1.207 99 S CA -0.757 57.450 58.200 0.012 0.000 1.002 99 S CB 1.248 64.454 63.200 0.009 0.000 0.998 99 S HN 0.085 nan 8.310 nan 0.000 0.542 100 L N 1.585 122.813 121.223 0.008 0.000 2.385 100 L HA 0.524 4.864 4.340 -0.000 0.000 0.273 100 L C -0.888 175.984 176.870 0.004 0.000 0.990 100 L CA -0.872 53.971 54.840 0.005 0.000 0.821 100 L CB 1.930 43.993 42.059 0.006 0.000 1.279 100 L HN 0.646 nan 8.230 nan 0.000 0.412 101 D N 2.203 122.605 120.400 0.002 0.000 2.312 101 D HA 0.671 5.311 4.640 -0.000 0.000 0.248 101 D C -0.987 175.314 176.300 0.001 0.000 1.086 101 D CA 0.063 54.064 54.000 0.001 0.000 0.948 101 D CB 1.716 42.517 40.800 0.001 0.000 1.162 101 D HN 0.073 nan 8.370 nan 0.000 0.446 102 L N 1.960 123.183 121.223 0.001 0.000 2.565 102 L HA 0.333 4.673 4.340 -0.000 0.000 0.261 102 L C -1.497 175.373 176.870 -0.001 0.000 0.932 102 L CA -0.668 54.172 54.840 -0.000 0.000 0.878 102 L CB 1.716 43.775 42.059 -0.000 0.000 1.333 102 L HN 0.207 nan 8.230 nan 0.000 0.409 103 N N 2.897 121.596 118.700 -0.001 0.000 2.492 103 N HA 0.067 4.807 4.740 -0.000 0.000 0.262 103 N C 0.487 175.996 175.510 -0.002 0.000 1.202 103 N CA -0.105 52.944 53.050 -0.002 0.000 0.926 103 N CB 0.817 39.303 38.487 -0.002 0.000 1.078 103 N HN 0.573 nan 8.380 nan 0.000 0.454 104 D N 2.195 122.594 120.400 -0.002 0.000 2.116 104 D HA -0.165 4.475 4.640 -0.000 0.000 0.193 104 D C 1.297 177.595 176.300 -0.003 0.000 0.998 104 D CA 1.494 55.493 54.000 -0.002 0.000 0.836 104 D CB 0.223 41.022 40.800 -0.001 0.000 0.951 104 D HN 0.518 nan 8.370 nan 0.000 0.449 105 K N 0.542 120.940 120.400 -0.003 0.000 2.063 105 K HA -0.148 4.172 4.320 -0.000 0.000 0.208 105 K C 2.172 178.768 176.600 -0.006 0.000 1.048 105 K CA 0.954 57.239 56.287 -0.004 0.000 0.928 105 K CB -0.073 32.424 32.500 -0.004 0.000 0.713 105 K HN 0.162 nan 8.250 nan 0.000 0.442 106 E N 0.407 120.603 120.200 -0.005 0.000 2.077 106 E HA -0.173 4.177 4.350 -0.000 0.000 0.193 106 E C 2.175 178.770 176.600 -0.007 0.000 0.989 106 E CA 0.878 57.275 56.400 -0.006 0.000 0.800 106 E CB 0.136 29.834 29.700 -0.004 0.000 0.746 106 E HN 0.149 nan 8.360 nan 0.000 0.452 107 R N 0.372 120.868 120.500 -0.006 0.000 2.073 107 R HA -0.133 4.207 4.340 -0.000 0.000 0.229 107 R C 2.178 178.472 176.300 -0.010 0.000 1.120 107 R CA 1.413 57.508 56.100 -0.007 0.000 0.967 107 R CB 0.049 30.347 30.300 -0.005 0.000 0.862 107 R HN 0.220 nan 8.270 nan 0.000 0.436 108 Q N 0.222 120.016 119.800 -0.010 0.000 2.119 108 Q HA -0.159 4.181 4.340 -0.000 0.000 0.201 108 Q C 2.049 178.038 176.000 -0.019 0.000 0.972 108 Q CA 1.119 56.914 55.803 -0.013 0.000 0.847 108 Q CB -0.100 28.632 28.738 -0.010 0.000 0.903 108 Q HN 0.207 nan 8.270 nan 0.000 0.433 109 L N 0.526 121.739 121.223 -0.017 0.000 2.131 109 L HA -0.068 4.272 4.340 -0.000 0.000 0.210 109 L C 2.012 178.867 176.870 -0.025 0.000 1.092 109 L CA 1.870 56.698 54.840 -0.020 0.000 0.759 109 L CB -0.670 41.381 42.059 -0.015 0.000 0.903 109 L HN 0.097 nan 8.230 nan 0.000 0.435 110 A N -1.257 121.551 122.820 -0.021 0.000 1.929 110 A HA -0.065 4.255 4.320 -0.000 0.000 0.216 110 A C 2.226 179.792 177.584 -0.031 0.000 1.176 110 A CA 1.566 53.590 52.037 -0.022 0.000 0.628 110 A CB -0.905 18.087 19.000 -0.015 0.000 0.816 110 A HN 0.274 nan 8.150 nan 0.000 0.444 111 V N 0.169 120.064 119.914 -0.032 0.000 2.295 111 V HA -0.296 3.824 4.120 -0.000 0.000 0.246 111 V C 2.645 178.698 176.094 -0.069 0.000 1.049 111 V CA 2.353 64.629 62.300 -0.041 0.000 1.024 111 V CB -0.845 30.959 31.823 -0.032 0.000 0.648 111 V HN 0.537 nan 8.190 nan 0.000 0.447 112 R N -0.162 120.295 120.500 -0.072 0.000 2.083 112 R HA -0.157 4.183 4.340 -0.000 0.000 0.237 112 R C 2.669 178.899 176.300 -0.117 0.000 1.137 112 R CA 1.709 57.746 56.100 -0.106 0.000 0.951 112 R CB -0.647 29.608 30.300 -0.076 0.000 0.851 112 R HN 0.439 nan 8.270 nan 0.000 0.434 113 S N 0.046 115.702 115.700 -0.073 0.000 2.402 113 S HA -0.082 4.388 4.470 -0.000 0.000 0.229 113 S C 1.945 176.508 174.600 -0.061 0.000 1.021 113 S CA 1.093 59.258 58.200 -0.058 0.000 0.974 113 S CB -0.078 63.102 63.200 -0.033 0.000 0.800 113 S HN 0.459 nan 8.310 nan 0.000 0.484 114 A N 1.022 123.806 122.820 -0.060 0.000 1.968 114 A HA 0.108 4.428 4.320 -0.000 0.000 0.217 114 A C 2.005 179.547 177.584 -0.070 0.000 1.169 114 A CA 0.912 52.921 52.037 -0.046 0.000 0.638 114 A CB -0.599 18.381 19.000 -0.034 0.000 0.812 114 A HN 0.488 nan 8.150 nan 0.000 0.446 115 L N -0.107 121.031 121.223 -0.142 0.000 1.994 115 L HA -0.124 4.216 4.340 -0.000 0.000 0.208 115 L C 2.924 179.603 176.870 -0.319 0.000 1.071 115 L CA 2.076 56.751 54.840 -0.276 0.000 0.745 115 L CB -1.349 40.414 42.059 -0.493 0.000 0.892 115 L HN 0.399 nan 8.230 nan 0.000 0.431 116 A N -0.766 121.893 122.820 -0.268 0.000 1.917 116 A HA -0.206 4.114 4.320 -0.000 0.000 0.219 116 A C 2.382 179.975 177.584 0.016 0.000 1.182 116 A CA 1.992 53.968 52.037 -0.102 0.000 0.633 116 A CB -1.015 17.948 19.000 -0.062 0.000 0.819 116 A HN 0.477 nan 8.150 nan 0.000 0.448 117 A N -1.090 121.729 122.820 -0.001 0.000 2.131 117 A HA -0.050 4.270 4.320 -0.000 0.000 0.220 117 A C 2.134 179.749 177.584 0.052 0.000 1.158 117 A CA 2.066 54.120 52.037 0.028 0.000 0.665 117 A CB -1.098 17.912 19.000 0.017 0.000 0.795 117 A HN 0.467 nan 8.150 nan 0.000 0.460 118 T N 0.064 114.664 114.554 0.076 0.000 2.867 118 T HA 0.029 4.379 4.350 -0.000 0.000 0.268 118 T C 2.020 176.799 174.700 0.132 0.000 1.057 118 T CA 1.281 63.453 62.100 0.121 0.000 1.136 118 T CB -0.242 68.788 68.868 0.270 0.000 0.874 118 T HN 0.588 nan 8.240 nan 0.000 0.466 119 A N 1.002 123.935 122.820 0.187 0.000 2.167 119 A HA 0.047 4.367 4.320 -0.000 0.000 0.214 119 A C 1.082 178.710 177.584 0.074 0.000 1.151 119 A CA 0.260 52.374 52.037 0.129 0.000 0.735 119 A CB -0.082 19.029 19.000 0.185 0.000 0.802 119 A HN 0.324 nan 8.150 nan 0.000 0.467 120 D N 0.214 120.658 120.400 0.074 0.000 2.380 120 D HA 0.502 5.142 4.640 -0.000 0.000 0.230 120 D C 1.150 177.501 176.300 0.085 0.000 1.154 120 D CA 0.452 54.492 54.000 0.067 0.000 0.859 120 D CB 1.366 42.203 40.800 0.060 0.000 1.045 120 D HN 0.099 nan 8.370 nan 0.000 0.495 121 A N 4.329 127.211 122.820 0.103 0.000 1.972 121 A HA -0.184 4.136 4.320 -0.000 0.000 0.219 121 A C 1.712 179.413 177.584 0.195 0.000 1.169 121 A CA 1.204 53.350 52.037 0.182 0.000 0.635 121 A CB -0.019 19.088 19.000 0.178 0.000 0.810 121 A HN 0.576 nan 8.150 nan 0.000 0.446 122 D N -0.173 120.297 120.400 0.116 0.000 2.123 122 D HA -0.073 4.567 4.640 -0.000 0.000 0.200 122 D C 2.020 178.383 176.300 0.104 0.000 0.976 122 D CA 0.807 54.863 54.000 0.094 0.000 0.831 122 D CB -0.236 40.598 40.800 0.057 0.000 0.974 122 D HN 0.427 nan 8.370 nan 0.000 0.469 123 L N 0.723 122.002 121.223 0.093 0.000 1.955 123 L HA -0.203 4.137 4.340 -0.000 0.000 0.213 123 L C 2.656 179.600 176.870 0.122 0.000 1.072 123 L CA 0.953 55.844 54.840 0.086 0.000 0.755 123 L CB -0.484 41.615 42.059 0.067 0.000 0.888 123 L HN -0.075 nan 8.230 nan 0.000 0.432 124 V N 0.106 120.101 119.914 0.134 0.000 2.317 124 V HA -0.391 3.729 4.120 -0.000 0.000 0.251 124 V C 2.643 178.925 176.094 0.314 0.000 1.065 124 V CA 2.038 64.433 62.300 0.159 0.000 1.049 124 V CB -1.076 30.751 31.823 0.007 0.000 0.651 124 V HN 0.575 nan 8.190 nan 0.000 0.450 125 A N -0.775 122.253 122.820 0.347 0.000 1.968 125 A HA -0.192 4.128 4.320 -0.000 0.000 0.217 125 A C 2.016 179.703 177.584 0.171 0.000 1.169 125 A CA 1.685 53.911 52.037 0.314 0.000 0.638 125 A CB -0.430 18.661 19.000 0.151 0.000 0.812 125 A HN 0.556 nan 8.150 nan 0.000 0.446 126 D N -0.578 119.898 120.400 0.127 0.000 2.123 126 D HA -0.111 4.529 4.640 -0.000 0.000 0.200 126 D C 2.013 178.351 176.300 0.063 0.000 0.976 126 D CA 0.895 54.940 54.000 0.075 0.000 0.831 126 D CB -0.337 40.498 40.800 0.058 0.000 0.974 126 D HN 0.432 nan 8.370 nan 0.000 0.469 127 R N -0.032 120.520 120.500 0.086 0.000 2.211 127 R HA -0.155 4.185 4.340 -0.000 0.000 0.240 127 R C 1.169 177.445 176.300 -0.041 0.000 1.144 127 R CA 1.475 57.602 56.100 0.045 0.000 0.992 127 R CB 0.018 30.386 30.300 0.113 0.000 0.869 127 R HN 0.332 nan 8.270 nan 0.000 0.462 128 G N -1.425 107.375 108.800 0.000 0.000 2.255 128 G HA2 -0.208 3.752 3.960 -0.000 0.000 0.196 128 G HA3 -0.208 3.752 3.960 -0.000 0.000 0.196 128 G C -0.485 174.392 174.900 -0.039 0.000 0.998 128 G CA 0.024 45.093 45.100 -0.053 0.000 0.656 128 G HN 0.509 nan 8.290 nan 0.000 0.490 129 H N 1.609 120.743 119.070 0.108 0.000 2.897 129 H HA 0.450 5.006 4.556 -0.000 0.000 0.347 129 H C 0.030 175.536 175.328 0.296 0.000 1.068 129 H CA 0.515 56.647 56.048 0.139 0.000 1.426 129 H CB 0.673 30.457 29.762 0.037 0.000 1.410 129 H HN 0.070 nan 8.280 nan 0.000 0.597 130 E N 3.821 124.231 120.200 0.350 0.000 2.146 130 E HA 0.304 4.654 4.350 -0.000 0.000 0.282 130 E C -0.725 176.121 176.600 0.411 0.000 0.989 130 E CA -0.380 56.184 56.400 0.273 0.000 0.799 130 E CB 0.730 30.502 29.700 0.119 0.000 1.088 130 E HN 0.551 nan 8.360 nan 0.000 0.397 131 F N -0.663 119.301 119.950 0.024 0.000 2.799 131 F HA 0.418 4.945 4.527 -0.000 0.000 0.316 131 F C -1.401 174.403 175.800 0.007 0.000 1.155 131 F CA -1.106 56.900 58.000 0.010 0.000 0.916 131 F CB 1.423 40.418 39.000 -0.008 0.000 1.294 131 F HN -0.030 nan 8.300 nan 0.000 0.447 132 D N 2.493 122.883 120.400 -0.017 0.000 2.469 132 D HA 0.507 5.147 4.640 -0.000 0.000 0.251 132 D C -1.069 175.250 176.300 0.031 0.000 1.173 132 D CA -0.211 53.725 54.000 -0.105 0.000 0.882 132 D CB 2.080 42.856 40.800 -0.040 0.000 1.129 132 D HN 0.790 nan 8.370 nan 0.000 0.549 133 R N 1.720 122.235 120.500 0.025 0.000 3.112 133 R HA 0.079 4.419 4.340 -0.000 0.000 0.271 133 R C -1.100 175.285 176.300 0.142 0.000 1.008 133 R CA -0.360 55.821 56.100 0.135 0.000 0.903 133 R CB 1.108 31.555 30.300 0.245 0.000 1.267 133 R HN 0.078 nan 8.270 nan 0.000 0.514 134 D N 0.965 121.429 120.400 0.106 0.000 2.514 134 D HA 0.048 4.688 4.640 -0.000 0.000 0.249 134 D C -0.495 175.862 176.300 0.095 0.000 1.036 134 D CA 0.487 54.542 54.000 0.092 0.000 0.911 134 D CB 0.522 41.353 40.800 0.052 0.000 1.145 134 D HN 0.432 nan 8.370 nan 0.000 0.495 135 E N 0.993 121.241 120.200 0.080 0.000 2.316 135 E HA 0.402 4.752 4.350 -0.000 0.000 0.275 135 E C -0.665 175.955 176.600 0.034 0.000 1.029 135 E CA -0.043 56.388 56.400 0.053 0.000 0.871 135 E CB 2.271 32.014 29.700 0.073 0.000 1.022 135 E HN -0.224 nan 8.360 nan 0.000 0.418 136 V N 4.770 124.684 119.914 0.001 0.000 2.950 136 V HA 0.267 4.387 4.120 -0.000 0.000 0.295 136 V C -2.354 173.714 176.094 -0.044 0.000 1.297 136 V CA -1.778 60.500 62.300 -0.036 0.000 0.962 136 V CB 2.394 34.197 31.823 -0.033 0.000 1.081 136 V HN 0.615 nan 8.190 nan 0.000 0.432 137 P HA 0.096 nan 4.420 nan 0.000 0.272 137 P C -0.591 176.678 177.300 -0.052 0.000 1.248 137 P CA 0.143 63.240 63.100 -0.004 0.000 0.799 137 P CB 0.676 32.473 31.700 0.162 0.000 0.997 138 V N 1.249 121.128 119.914 -0.058 0.000 2.334 138 V HA 0.108 4.228 4.120 -0.000 0.000 0.267 138 V C 0.606 176.673 176.094 -0.044 0.000 1.040 138 V CA -0.505 61.725 62.300 -0.117 0.000 0.866 138 V CB 0.958 32.647 31.823 -0.224 0.000 1.019 138 V HN 0.216 nan 8.190 nan 0.000 0.468 139 V N 6.233 126.153 119.914 0.010 0.000 2.607 139 V HA 0.542 4.662 4.120 -0.000 0.000 0.289 139 V C 0.121 176.277 176.094 0.104 0.000 1.053 139 V CA -0.185 62.147 62.300 0.054 0.000 0.996 139 V CB 1.755 33.588 31.823 0.017 0.000 0.995 139 V HN 0.597 nan 8.190 nan 0.000 0.476 140 V N 2.650 122.603 119.914 0.064 0.000 3.078 140 V HA 0.487 4.607 4.120 -0.000 0.000 0.311 140 V C 0.051 176.207 176.094 0.103 0.000 1.138 140 V CA -0.769 61.583 62.300 0.086 0.000 1.007 140 V CB 2.648 34.451 31.823 -0.032 0.000 1.045 140 V HN 0.978 nan 8.190 nan 0.000 0.432 141 S N 0.441 116.218 115.700 0.128 0.000 2.568 141 S HA 0.069 4.539 4.470 -0.000 0.000 0.282 141 S C 0.563 175.254 174.600 0.152 0.000 1.338 141 S CA -0.266 58.004 58.200 0.117 0.000 1.045 141 S CB 0.454 63.717 63.200 0.104 0.000 0.873 141 S HN 0.728 nan 8.310 nan 0.000 0.516 142 D N 1.072 121.547 120.400 0.125 0.000 2.389 142 D HA -0.080 4.560 4.640 -0.000 0.000 0.221 142 D C 0.529 176.916 176.300 0.144 0.000 0.974 142 D CA 0.843 54.926 54.000 0.138 0.000 0.923 142 D CB -0.357 40.501 40.800 0.096 0.000 0.892 142 D HN 0.624 nan 8.370 nan 0.000 0.518 143 D N -0.616 119.866 120.400 0.136 0.000 2.392 143 D HA -0.087 4.553 4.640 -0.000 0.000 0.228 143 D C 1.408 177.787 176.300 0.132 0.000 1.003 143 D CA 0.020 54.085 54.000 0.107 0.000 0.917 143 D CB -0.271 40.582 40.800 0.089 0.000 0.890 143 D HN 0.217 nan 8.370 nan 0.000 0.532 144 F N 1.457 121.436 119.950 0.049 0.000 2.206 144 F HA -0.025 4.502 4.527 -0.000 0.000 0.298 144 F C 1.803 177.622 175.800 0.031 0.000 1.090 144 F CA 1.040 59.070 58.000 0.050 0.000 1.323 144 F CB 0.119 39.167 39.000 0.080 0.000 1.028 144 F HN -0.121 nan 8.300 nan 0.000 0.492 145 E N -0.156 120.085 120.200 0.067 0.000 2.510 145 E HA -0.160 4.190 4.350 -0.000 0.000 0.202 145 E C 0.616 177.157 176.600 -0.098 0.000 1.072 145 E CA 0.616 56.999 56.400 -0.029 0.000 0.883 145 E CB -0.173 29.568 29.700 0.068 0.000 0.818 145 E HN 0.531 nan 8.360 nan 0.000 0.548 146 D N -0.281 120.052 120.400 -0.112 0.000 2.433 146 D HA 0.095 4.735 4.640 -0.000 0.000 0.211 146 D C 0.550 176.770 176.300 -0.133 0.000 1.114 146 D CA -0.009 53.935 54.000 -0.093 0.000 0.837 146 D CB 0.704 41.479 40.800 -0.041 0.000 0.984 146 D HN 0.112 nan 8.370 nan 0.000 0.505 147 L N 0.648 121.734 121.223 -0.229 0.000 2.473 147 L HA 0.058 4.398 4.340 -0.000 0.000 0.268 147 L C 1.449 178.199 176.870 -0.200 0.000 1.215 147 L CA -0.120 54.584 54.840 -0.227 0.000 0.823 147 L CB 1.337 43.186 42.059 -0.350 0.000 1.099 147 L HN -0.205 nan 8.230 nan 0.000 0.483 148 V N -0.784 119.042 119.914 -0.146 0.000 3.350 148 V HA 0.110 4.230 4.120 -0.000 0.000 0.246 148 V C 0.303 176.332 176.094 -0.108 0.000 1.363 148 V CA 0.234 62.463 62.300 -0.118 0.000 1.162 148 V CB 0.498 32.272 31.823 -0.081 0.000 0.947 148 V HN 0.566 nan 8.190 nan 0.000 0.454 149 K N 1.113 121.456 120.400 -0.096 0.000 2.201 149 K HA 0.393 4.713 4.320 -0.000 0.000 0.278 149 K C 1.011 177.558 176.600 -0.088 0.000 1.027 149 K CA -0.073 56.167 56.287 -0.078 0.000 0.909 149 K CB 1.501 33.968 32.500 -0.055 0.000 1.062 149 K HN 0.103 nan 8.250 nan 0.000 0.465 150 T N 1.869 116.377 114.554 -0.077 0.000 2.708 150 T HA -0.142 4.208 4.350 -0.000 0.000 0.266 150 T C 1.611 176.286 174.700 -0.042 0.000 1.037 150 T CA 1.220 63.276 62.100 -0.074 0.000 1.146 150 T CB 0.089 68.923 68.868 -0.057 0.000 0.865 150 T HN 0.447 nan 8.240 nan 0.000 0.435 151 Q N 0.739 120.521 119.800 -0.031 0.000 2.248 151 Q HA -0.161 4.179 4.340 -0.000 0.000 0.208 151 Q C 2.156 178.145 176.000 -0.018 0.000 0.984 151 Q CA 1.272 57.064 55.803 -0.018 0.000 0.875 151 Q CB -0.197 28.530 28.738 -0.019 0.000 0.910 151 Q HN 0.673 nan 8.270 nan 0.000 0.433 152 E N -0.442 119.743 120.200 -0.025 0.000 2.112 152 E HA -0.082 4.268 4.350 -0.000 0.000 0.190 152 E C 2.035 178.644 176.600 0.015 0.000 0.979 152 E CA 0.650 57.042 56.400 -0.014 0.000 0.814 152 E CB 0.274 29.956 29.700 -0.029 0.000 0.762 152 E HN 0.090 nan 8.360 nan 0.000 0.460 153 V N 0.946 120.865 119.914 0.008 0.000 2.626 153 V HA -0.195 3.925 4.120 -0.000 0.000 0.252 153 V C 2.229 178.396 176.094 0.121 0.000 1.067 153 V CA 0.956 63.309 62.300 0.088 0.000 1.081 153 V CB -0.268 31.567 31.823 0.018 0.000 0.686 153 V HN 0.123 nan 8.190 nan 0.000 0.468 154 V N -0.109 119.844 119.914 0.065 0.000 2.261 154 V HA -0.254 3.866 4.120 -0.000 0.000 0.246 154 V C 2.573 178.654 176.094 -0.021 0.000 1.047 154 V CA 2.407 64.736 62.300 0.048 0.000 1.015 154 V CB -0.783 31.030 31.823 -0.017 0.000 0.642 154 V HN 0.563 nan 8.190 nan 0.000 0.446 155 S N 0.200 115.886 115.700 -0.022 0.000 2.359 155 S HA -0.243 4.227 4.470 -0.000 0.000 0.222 155 S C 1.938 176.552 174.600 0.024 0.000 1.038 155 S CA 2.052 60.240 58.200 -0.021 0.000 1.051 155 S CB -0.610 62.588 63.200 -0.005 0.000 0.944 155 S HN 0.447 nan 8.310 nan 0.000 0.433 156 L N 1.899 123.165 121.223 0.073 0.000 2.043 156 L HA -0.095 4.245 4.340 -0.000 0.000 0.212 156 L C 1.920 178.845 176.870 0.092 0.000 1.075 156 L CA 1.660 56.562 54.840 0.104 0.000 0.752 156 L CB -0.772 41.396 42.059 0.181 0.000 0.891 156 L HN 0.321 nan 8.230 nan 0.000 0.432 157 L N -0.944 120.355 121.223 0.126 0.000 2.093 157 L HA -0.169 4.171 4.340 -0.000 0.000 0.208 157 L C 2.477 179.412 176.870 0.109 0.000 1.085 157 L CA 1.370 56.296 54.840 0.143 0.000 0.755 157 L CB -0.621 41.599 42.059 0.268 0.000 0.904 157 L HN 0.341 nan 8.230 nan 0.000 0.435 158 E N 0.338 120.568 120.200 0.051 0.000 2.204 158 E HA -0.153 4.197 4.350 -0.000 0.000 0.194 158 E C 2.225 178.842 176.600 0.027 0.000 0.989 158 E CA 0.947 57.358 56.400 0.019 0.000 0.824 158 E CB -0.096 29.544 29.700 -0.100 0.000 0.756 158 E HN 0.481 nan 8.360 nan 0.000 0.477 159 A N 0.882 123.718 122.820 0.026 0.000 2.066 159 A HA -0.049 4.271 4.320 -0.000 0.000 0.218 159 A C 1.902 179.495 177.584 0.016 0.000 1.157 159 A CA 0.719 52.774 52.037 0.030 0.000 0.670 159 A CB -0.161 18.866 19.000 0.045 0.000 0.804 159 A HN 0.136 nan 8.150 nan 0.000 0.453 160 L N -0.753 120.466 121.223 -0.007 0.000 2.667 160 L HA 0.116 4.456 4.340 -0.000 0.000 0.232 160 L C -0.322 176.543 176.870 -0.008 0.000 1.138 160 L CA -0.020 54.778 54.840 -0.070 0.000 0.921 160 L CB -0.206 41.761 42.059 -0.154 0.000 1.180 160 L HN 0.293 nan 8.230 nan 0.000 0.487 161 D N -0.331 120.094 120.400 0.042 0.000 2.911 161 D HA -0.188 4.452 4.640 -0.000 0.000 0.227 161 D C 0.878 177.249 176.300 0.118 0.000 1.164 161 D CA 0.783 54.827 54.000 0.075 0.000 0.782 161 D CB -1.275 39.558 40.800 0.056 0.000 1.094 161 D HN 0.231 nan 8.370 nan 0.000 0.425 162 V N -0.319 119.663 119.914 0.114 0.000 3.427 162 V HA 0.012 4.132 4.120 -0.000 0.000 0.305 162 V C 1.624 177.799 176.094 0.135 0.000 1.412 162 V CA 0.416 62.787 62.300 0.119 0.000 1.086 162 V CB 0.228 32.052 31.823 0.002 0.000 0.964 162 V HN 0.275 nan 8.190 nan 0.000 0.439 163 H N 0.582 119.695 119.070 0.071 0.000 2.512 163 H HA 0.185 4.741 4.556 -0.000 0.000 0.279 163 H C 2.056 177.432 175.328 0.080 0.000 0.999 163 H CA 1.416 57.510 56.048 0.077 0.000 1.283 163 H CB 0.306 30.108 29.762 0.066 0.000 1.421 163 H HN 0.428 nan 8.280 nan 0.000 0.554 164 A N 0.143 123.004 122.820 0.068 0.000 2.076 164 A HA -0.200 4.120 4.320 -0.000 0.000 0.220 164 A C 2.036 179.611 177.584 -0.016 0.000 1.160 164 A CA 1.856 53.905 52.037 0.021 0.000 0.653 164 A CB -0.504 18.540 19.000 0.074 0.000 0.801 164 A HN 0.596 nan 8.150 nan 0.000 0.455 165 D N -0.198 120.212 120.400 0.016 0.000 2.144 165 D HA -0.069 4.571 4.640 -0.000 0.000 0.200 165 D C 1.615 177.900 176.300 -0.025 0.000 0.978 165 D CA 1.007 55.035 54.000 0.046 0.000 0.833 165 D CB -0.182 40.677 40.800 0.099 0.000 0.961 165 D HN 0.488 nan 8.370 nan 0.000 0.470 166 I N 0.348 120.841 120.570 -0.129 0.000 2.830 166 I HA -0.143 4.027 4.170 -0.000 0.000 0.263 166 I C 1.174 177.196 176.117 -0.157 0.000 1.230 166 I CA 0.626 61.839 61.300 -0.146 0.000 1.480 166 I CB -0.081 37.791 38.000 -0.215 0.000 1.095 166 I HN -0.026 nan 8.210 nan 0.000 0.455 167 D N 0.494 120.782 120.400 -0.186 0.000 2.234 167 D HA -0.114 4.526 4.640 -0.000 0.000 0.205 167 D C 2.149 178.427 176.300 -0.038 0.000 0.962 167 D CA 0.650 54.595 54.000 -0.092 0.000 0.855 167 D CB -0.084 40.682 40.800 -0.057 0.000 0.951 167 D HN 0.257 nan 8.370 nan 0.000 0.500 168 R N 0.781 121.263 120.500 -0.031 0.000 2.062 168 R HA 0.014 4.354 4.340 -0.000 0.000 0.229 168 R C 1.795 178.087 176.300 -0.013 0.000 1.128 168 R CA 1.314 57.407 56.100 -0.012 0.000 0.960 168 R CB -0.081 30.218 30.300 -0.002 0.000 0.855 168 R HN 0.031 nan 8.270 nan 0.000 0.432 169 A N 0.198 123.010 122.820 -0.013 0.000 2.235 169 A HA -0.070 4.250 4.320 -0.000 0.000 0.208 169 A C 0.636 178.217 177.584 -0.006 0.000 1.172 169 A CA 0.756 52.790 52.037 -0.005 0.000 0.786 169 A CB -0.234 18.770 19.000 0.008 0.000 0.804 169 A HN 0.466 nan 8.150 nan 0.000 0.479 170 D N 0.684 121.077 120.400 -0.011 0.000 3.060 170 D HA 0.193 4.833 4.640 -0.000 0.000 0.245 170 D C -0.469 175.829 176.300 -0.003 0.000 1.274 170 D CA 0.142 54.137 54.000 -0.008 0.000 0.864 170 D CB -0.239 40.556 40.800 -0.008 0.000 1.073 170 D HN 0.463 nan 8.370 nan 0.000 0.473 171 E N 0.455 120.655 120.200 0.001 0.000 2.551 171 E HA 0.110 4.460 4.350 -0.000 0.000 0.321 171 E C -0.499 176.115 176.600 0.024 0.000 0.975 171 E CA -0.588 55.818 56.400 0.011 0.000 0.784 171 E CB 1.056 30.764 29.700 0.013 0.000 1.493 171 E HN 0.267 nan 8.360 nan 0.000 0.385 172 T N 0.089 114.660 114.554 0.028 0.000 2.856 172 T HA 0.205 4.555 4.350 -0.000 0.000 0.306 172 T C 0.166 174.944 174.700 0.129 0.000 1.062 172 T CA -0.501 61.643 62.100 0.073 0.000 1.083 172 T CB 1.616 70.509 68.868 0.041 0.000 0.984 172 T HN 0.277 nan 8.240 nan 0.000 0.542 173 K N 1.763 122.256 120.400 0.155 0.000 2.292 173 K HA 0.447 4.767 4.320 -0.000 0.000 0.257 173 K C -0.938 175.725 176.600 0.105 0.000 0.940 173 K CA -0.881 55.470 56.287 0.106 0.000 0.811 173 K CB 1.134 33.666 32.500 0.054 0.000 1.120 173 K HN 0.706 nan 8.250 nan 0.000 0.428 174 I N 5.501 126.085 120.570 0.023 0.000 2.282 174 I HA 0.121 4.291 4.170 -0.000 0.000 0.290 174 I C 0.054 176.109 176.117 -0.103 0.000 1.090 174 I CA -0.575 60.640 61.300 -0.142 0.000 1.231 174 I CB 0.784 38.686 38.000 -0.163 0.000 1.434 174 I HN 0.497 nan 8.210 nan 0.000 0.487 175 K N 4.171 124.509 120.400 -0.102 0.000 2.494 175 K HA 0.253 4.573 4.320 -0.000 0.000 0.273 175 K C 0.327 176.887 176.600 -0.068 0.000 0.970 175 K CA -0.217 56.029 56.287 -0.067 0.000 0.963 175 K CB 0.472 32.937 32.500 -0.058 0.000 0.913 175 K HN 0.648 nan 8.250 nan 0.000 0.502 176 A N 1.449 124.242 122.820 -0.046 0.000 2.327 176 A HA 0.660 4.980 4.320 -0.000 0.000 0.283 176 A C 0.421 177.982 177.584 -0.040 0.000 1.127 176 A CA 0.359 52.372 52.037 -0.040 0.000 0.810 176 A CB 0.375 19.358 19.000 -0.028 0.000 1.066 176 A HN 0.816 nan 8.150 nan 0.000 0.492 177 G N 0.458 109.235 108.800 -0.039 0.000 2.555 177 G HA2 -0.085 3.875 3.960 -0.000 0.000 0.686 177 G HA3 -0.085 3.875 3.960 -0.000 0.000 0.686 177 G C -0.025 174.849 174.900 -0.043 0.000 1.275 177 G CA -0.107 44.971 45.100 -0.036 0.000 0.871 177 G HN 0.790 nan 8.290 nan 0.000 0.603 178 Q N 0.103 119.880 119.800 -0.037 0.000 2.491 178 Q HA 0.113 4.453 4.340 -0.000 0.000 0.214 178 Q C 2.439 178.412 176.000 -0.044 0.000 0.970 178 Q CA 0.818 56.597 55.803 -0.039 0.000 0.960 178 Q CB -0.097 28.622 28.738 -0.032 0.000 0.996 178 Q HN 0.939 nan 8.270 nan 0.000 0.524 179 G N 1.193 109.965 108.800 -0.047 0.000 2.440 179 G HA2 -0.352 3.608 3.960 -0.000 0.000 0.218 179 G HA3 -0.352 3.608 3.960 -0.000 0.000 0.218 179 G C 1.592 176.462 174.900 -0.050 0.000 1.154 179 G CA 1.195 46.267 45.100 -0.047 0.000 0.767 179 G HN 0.516 nan 8.290 nan 0.000 0.552 180 S N 1.621 117.281 115.700 -0.066 0.000 2.372 180 S HA -0.100 4.370 4.470 -0.000 0.000 0.227 180 S C 2.581 177.151 174.600 -0.051 0.000 1.044 180 S CA 1.702 59.855 58.200 -0.078 0.000 1.050 180 S CB -0.793 62.344 63.200 -0.105 0.000 0.901 180 S HN 0.758 nan 8.310 nan 0.000 0.447 181 A N 1.840 124.634 122.820 -0.043 0.000 2.186 181 A HA -0.021 4.299 4.320 -0.000 0.000 0.219 181 A C 2.097 179.666 177.584 -0.026 0.000 1.159 181 A CA 1.057 53.075 52.037 -0.031 0.000 0.680 181 A CB -0.423 18.560 19.000 -0.029 0.000 0.787 181 A HN 0.640 nan 8.150 nan 0.000 0.467 182 R N -1.878 118.605 120.500 -0.029 0.000 2.546 182 R HA 0.314 4.654 4.340 -0.000 0.000 0.320 182 R C 1.018 177.308 176.300 -0.017 0.000 1.021 182 R CA 0.430 56.515 56.100 -0.025 0.000 1.088 182 R CB 0.239 30.518 30.300 -0.036 0.000 1.278 182 R HN 0.589 nan 8.270 nan 0.000 0.557 183 G N 2.047 110.840 108.800 -0.012 0.000 2.176 183 G HA2 -0.309 3.651 3.960 -0.000 0.000 0.253 183 G HA3 -0.309 3.651 3.960 -0.000 0.000 0.253 183 G C 0.460 175.366 174.900 0.011 0.000 0.979 183 G CA -0.257 44.846 45.100 0.005 0.000 0.641 183 G HN 0.323 nan 8.290 nan 0.000 0.530 184 R N 0.231 120.726 120.500 -0.010 0.000 3.311 184 R HA 0.311 4.651 4.340 -0.000 0.000 0.332 184 R C 1.707 177.985 176.300 -0.037 0.000 1.317 184 R CA 0.145 56.241 56.100 -0.006 0.000 1.192 184 R CB 0.332 30.622 30.300 -0.016 0.000 1.454 184 R HN 0.392 nan 8.270 nan 0.000 0.605 185 K N 0.479 120.838 120.400 -0.069 0.000 2.026 185 K HA -0.088 4.232 4.320 -0.000 0.000 0.208 185 K C -0.083 176.324 176.600 -0.322 0.000 1.048 185 K CA 1.382 57.527 56.287 -0.237 0.000 0.929 185 K CB 0.152 32.433 32.500 -0.365 0.000 0.713 185 K HN 0.097 nan 8.250 nan 0.000 0.439 186 Y N -0.338 119.959 120.300 -0.006 0.000 2.545 186 Y HA 0.341 4.891 4.550 -0.000 0.000 0.324 186 Y C 0.008 175.905 175.900 -0.006 0.000 1.220 186 Y CA -0.786 57.311 58.100 -0.005 0.000 1.290 186 Y CB 1.317 39.775 38.460 -0.003 0.000 1.355 186 Y HN 0.080 nan 8.280 nan 0.000 0.516 187 R N 0.550 121.170 120.500 0.199 0.000 2.687 187 R HA 0.641 4.981 4.340 -0.000 0.000 0.265 187 R C -2.051 174.299 176.300 0.083 0.000 1.048 187 R CA -1.028 55.132 56.100 0.100 0.000 0.884 187 R CB 1.500 31.833 30.300 0.054 0.000 1.258 187 R HN 0.828 nan 8.270 nan 0.000 0.469 188 R N 1.106 121.634 120.500 0.048 0.000 2.710 188 R HA 0.614 4.954 4.340 -0.000 0.000 0.270 188 R C -2.800 173.508 176.300 0.014 0.000 1.021 188 R CA -2.042 54.076 56.100 0.030 0.000 0.889 188 R CB 1.315 31.629 30.300 0.023 0.000 1.243 188 R HN 0.509 nan 8.270 nan 0.000 0.464 189 P HA 0.081 nan 4.420 nan 0.000 0.268 189 P C -0.897 176.398 177.300 -0.008 0.000 1.208 189 P CA -0.065 63.025 63.100 -0.017 0.000 0.777 189 P CB 0.631 32.314 31.700 -0.028 0.000 0.875 190 A N 1.882 124.691 122.820 -0.018 0.000 2.331 190 A HA 0.527 4.847 4.320 -0.000 0.000 0.283 190 A C 0.849 178.465 177.584 0.054 0.000 1.142 190 A CA 0.134 52.184 52.037 0.022 0.000 0.812 190 A CB 0.118 19.135 19.000 0.029 0.000 1.074 190 A HN 0.598 nan 8.150 nan 0.000 0.497 191 S N 2.793 118.554 115.700 0.102 0.000 4.337 191 S HA 0.590 5.060 4.470 -0.000 0.000 0.207 191 S C 0.270 174.940 174.600 0.116 0.000 1.031 191 S CA -0.454 57.839 58.200 0.154 0.000 1.792 191 S CB -0.526 62.731 63.200 0.095 0.000 0.767 191 S HN 0.568 nan 8.310 nan 0.000 0.736 192 I N 2.183 122.754 120.570 0.001 0.000 2.529 192 I HA 0.320 4.490 4.170 -0.000 0.000 0.284 192 I C -0.666 175.319 176.117 -0.220 0.000 1.082 192 I CA -0.513 60.641 61.300 -0.244 0.000 1.406 192 I CB 1.027 38.748 38.000 -0.465 0.000 1.405 192 I HN 0.407 nan 8.210 nan 0.000 0.548 193 L N 7.479 128.489 121.223 -0.354 0.000 2.272 193 L HA 0.478 4.818 4.340 -0.000 0.000 0.289 193 L C -1.220 175.401 176.870 -0.416 0.000 1.032 193 L CA 0.216 54.921 54.840 -0.226 0.000 0.810 193 L CB 0.569 42.499 42.059 -0.216 0.000 1.205 193 L HN 0.214 nan 8.230 nan 0.000 0.422 194 F N 5.242 125.114 119.950 -0.131 0.000 2.385 194 F HA 0.506 5.032 4.527 -0.000 0.000 0.360 194 F C -0.047 175.667 175.800 -0.143 0.000 1.122 194 F CA -0.650 57.269 58.000 -0.135 0.000 1.090 194 F CB 1.493 40.509 39.000 0.027 0.000 1.150 194 F HN 0.136 nan 8.300 nan 0.000 0.472 195 V N 3.153 122.972 119.914 -0.159 0.000 2.370 195 V HA 0.550 4.669 4.120 -0.000 0.000 0.283 195 V C 0.196 176.290 176.094 -0.000 0.000 1.023 195 V CA -0.609 61.598 62.300 -0.155 0.000 0.857 195 V CB 1.111 32.659 31.823 -0.458 0.000 0.985 195 V HN 0.900 nan 8.190 nan 0.000 0.443 196 T N 0.903 115.508 114.554 0.085 0.000 2.708 196 T HA 0.491 4.841 4.350 -0.000 0.000 0.256 196 T C 0.747 175.512 174.700 0.108 0.000 0.946 196 T CA 0.201 62.386 62.100 0.141 0.000 1.039 196 T CB 1.855 70.833 68.868 0.185 0.000 1.557 196 T HN 0.420 nan 8.240 nan 0.000 0.576 197 S N -1.514 114.249 115.700 0.105 0.000 2.818 197 S HA 0.171 4.641 4.470 -0.000 0.000 0.251 197 S C 0.985 175.622 174.600 0.063 0.000 1.083 197 S CA 0.048 58.298 58.200 0.084 0.000 0.871 197 S CB -0.103 63.149 63.200 0.088 0.000 0.831 197 S HN 0.650 nan 8.310 nan 0.000 0.470 198 D N 1.334 121.769 120.400 0.059 0.000 2.269 198 D HA 0.185 4.825 4.640 -0.000 0.000 0.220 198 D C 0.050 176.370 176.300 0.032 0.000 0.962 198 D CA 0.897 54.921 54.000 0.040 0.000 0.884 198 D CB 0.389 41.210 40.800 0.034 0.000 1.023 198 D HN 0.587 nan 8.370 nan 0.000 0.484 199 E N -0.121 120.099 120.200 0.034 0.000 2.390 199 E HA 0.381 4.731 4.350 -0.000 0.000 0.280 199 E C -2.833 173.786 176.600 0.031 0.000 0.992 199 E CA -1.855 54.559 56.400 0.024 0.000 0.790 199 E CB 2.010 31.715 29.700 0.008 0.000 1.248 199 E HN -0.232 nan 8.360 nan 0.000 0.447 200 P HA -0.070 nan 4.420 nan 0.000 0.268 200 P C -0.382 176.927 177.300 0.016 0.000 1.208 200 P CA -0.087 63.034 63.100 0.035 0.000 0.777 200 P CB 0.509 32.222 31.700 0.022 0.000 0.875 201 S N 1.496 117.216 115.700 0.032 0.000 2.437 201 S HA 0.031 4.501 4.470 -0.000 0.000 0.304 201 S C 1.115 175.653 174.600 -0.103 0.000 1.167 201 S CA -0.072 58.100 58.200 -0.048 0.000 1.106 201 S CB -0.941 62.253 63.200 -0.011 0.000 1.099 201 S HN 0.366 nan 8.310 nan 0.000 0.524 202 T N 4.941 119.432 114.554 -0.106 0.000 2.833 202 T HA -0.080 4.270 4.350 -0.000 0.000 0.269 202 T C 2.084 176.705 174.700 -0.132 0.000 1.054 202 T CA 1.384 63.425 62.100 -0.098 0.000 1.135 202 T CB -0.347 68.472 68.868 -0.082 0.000 0.869 202 T HN 0.773 nan 8.240 nan 0.000 0.466 203 A N 0.883 123.590 122.820 -0.188 0.000 2.014 203 A HA 0.386 4.706 4.320 -0.000 0.000 0.218 203 A C 2.437 179.881 177.584 -0.233 0.000 1.163 203 A CA 1.440 53.352 52.037 -0.208 0.000 0.652 203 A CB -0.584 18.254 19.000 -0.269 0.000 0.808 203 A HN 0.511 nan 8.150 nan 0.000 0.449 204 A N 0.315 122.950 122.820 -0.309 0.000 2.014 204 A HA 0.100 4.420 4.320 -0.000 0.000 0.210 204 A C 2.062 179.466 177.584 -0.301 0.000 1.188 204 A CA 0.791 52.556 52.037 -0.454 0.000 0.731 204 A CB -0.377 18.023 19.000 -0.999 0.000 0.858 204 A HN 0.611 nan 8.150 nan 0.000 0.464 205 R N 0.308 120.698 120.500 -0.183 0.000 2.174 205 R HA -0.229 4.111 4.340 -0.000 0.000 0.253 205 R C 1.315 177.584 176.300 -0.051 0.000 1.165 205 R CA 2.191 58.243 56.100 -0.081 0.000 0.984 205 R CB -0.706 29.564 30.300 -0.051 0.000 0.873 205 R HN 0.401 nan 8.270 nan 0.000 0.456 206 N N 0.098 118.761 118.700 -0.063 0.000 2.461 206 N HA 0.104 4.844 4.740 -0.000 0.000 0.188 206 N C -0.247 175.251 175.510 -0.021 0.000 1.134 206 N CA -0.031 52.997 53.050 -0.037 0.000 0.878 206 N CB 0.128 38.592 38.487 -0.039 0.000 0.972 206 N HN 0.178 nan 8.380 nan 0.000 0.456 207 L N 1.106 122.317 121.223 -0.020 0.000 2.453 207 L HA 0.158 4.498 4.340 -0.000 0.000 0.272 207 L C 0.621 177.513 176.870 0.037 0.000 1.182 207 L CA -0.755 54.097 54.840 0.021 0.000 0.858 207 L CB 0.368 42.457 42.059 0.050 0.000 1.120 207 L HN 0.085 nan 8.230 nan 0.000 0.474 208 A N 3.207 126.043 122.820 0.028 0.000 2.563 208 A HA 0.313 4.633 4.320 -0.000 0.000 0.256 208 A C 1.383 178.988 177.584 0.035 0.000 1.056 208 A CA 0.735 52.783 52.037 0.018 0.000 0.775 208 A CB -0.722 18.280 19.000 0.003 0.000 0.973 208 A HN 1.176 nan 8.150 nan 0.000 0.516 209 G N 1.483 110.304 108.800 0.035 0.000 2.267 209 G HA2 0.070 4.030 3.960 -0.000 0.000 0.257 209 G HA3 0.070 4.030 3.960 -0.000 0.000 0.257 209 G C 0.789 175.737 174.900 0.080 0.000 0.998 209 G CA 0.685 45.814 45.100 0.048 0.000 0.620 209 G HN 2.306 nan 8.290 nan 0.000 0.529 210 A N 0.003 122.892 122.820 0.114 0.000 2.466 210 A HA 0.506 4.826 4.320 -0.000 0.000 0.238 210 A C 0.127 177.796 177.584 0.142 0.000 1.074 210 A CA 0.967 53.120 52.037 0.194 0.000 0.774 210 A CB 0.290 19.448 19.000 0.263 0.000 1.015 210 A HN 0.354 nan 8.150 nan 0.000 0.498 211 D N -0.317 120.189 120.400 0.176 0.000 2.819 211 D HA 0.461 5.101 4.640 -0.000 0.000 0.232 211 D C -1.075 175.320 176.300 0.158 0.000 1.160 211 D CA -0.043 54.024 54.000 0.111 0.000 0.858 211 D CB 2.147 42.982 40.800 0.059 0.000 1.610 211 D HN 0.577 nan 8.370 nan 0.000 0.481 212 V N -0.922 119.056 119.914 0.106 0.000 2.628 212 V HA 1.012 5.132 4.120 -0.000 0.000 0.306 212 V C -0.582 175.547 176.094 0.058 0.000 1.045 212 V CA -0.392 61.977 62.300 0.115 0.000 0.905 212 V CB 1.276 33.146 31.823 0.080 0.000 0.997 212 V HN 0.700 nan 8.190 nan 0.000 0.436 213 A N 2.979 125.826 122.820 0.045 0.000 2.552 213 A HA 0.941 5.261 4.320 -0.000 0.000 0.288 213 A C -0.322 177.274 177.584 0.019 0.000 1.193 213 A CA -0.665 51.381 52.037 0.014 0.000 0.713 213 A CB 1.861 20.848 19.000 -0.020 0.000 1.305 213 A HN 0.965 nan 8.150 nan 0.000 0.424 214 T N 0.332 114.895 114.554 0.016 0.000 2.848 214 T HA 0.528 4.878 4.350 -0.000 0.000 0.285 214 T C 1.256 175.975 174.700 0.031 0.000 0.995 214 T CA 0.350 62.468 62.100 0.031 0.000 0.970 214 T CB 1.497 70.385 68.868 0.034 0.000 0.976 214 T HN 1.435 nan 8.240 nan 0.000 0.441 215 A N 2.686 125.538 122.820 0.054 0.000 1.940 215 A HA -0.162 4.158 4.320 -0.000 0.000 0.221 215 A C 2.405 180.026 177.584 0.062 0.000 1.190 215 A CA 2.780 54.865 52.037 0.080 0.000 0.647 215 A CB -1.020 18.051 19.000 0.120 0.000 0.821 215 A HN 0.949 nan 8.150 nan 0.000 0.457 216 S N -0.067 115.662 115.700 0.049 0.000 2.447 216 S HA -0.124 4.346 4.470 -0.000 0.000 0.233 216 S C 1.263 175.879 174.600 0.027 0.000 1.006 216 S CA 1.315 59.538 58.200 0.037 0.000 0.957 216 S CB -0.272 62.948 63.200 0.033 0.000 0.773 216 S HN 0.872 nan 8.310 nan 0.000 0.507 217 E N 0.076 120.290 120.200 0.023 0.000 2.759 217 E HA 0.342 4.692 4.350 -0.000 0.000 0.220 217 E C -0.048 176.556 176.600 0.008 0.000 0.974 217 E CA -0.419 55.990 56.400 0.014 0.000 1.148 217 E CB 0.294 30.002 29.700 0.013 0.000 1.059 217 E HN 0.237 nan 8.360 nan 0.000 0.493 218 V N 2.916 122.834 119.914 0.006 0.000 2.673 218 V HA 0.064 4.184 4.120 -0.000 0.000 0.303 218 V C -0.494 175.595 176.094 -0.008 0.000 1.046 218 V CA 0.279 62.574 62.300 -0.009 0.000 1.126 218 V CB 0.083 31.890 31.823 -0.027 0.000 0.934 218 V HN 0.564 nan 8.190 nan 0.000 0.487 219 N N 3.338 122.030 118.700 -0.012 0.000 2.815 219 N HA 0.434 5.174 4.740 -0.000 0.000 0.315 219 N C 0.635 176.136 175.510 -0.015 0.000 1.320 219 N CA -0.094 52.949 53.050 -0.011 0.000 0.846 219 N CB 0.716 39.200 38.487 -0.006 0.000 1.344 219 N HN 0.411 nan 8.380 nan 0.000 0.593 220 T N -0.351 114.195 114.554 -0.013 0.000 2.720 220 T HA -0.150 4.200 4.350 -0.000 0.000 0.268 220 T C 1.119 175.814 174.700 -0.009 0.000 1.037 220 T CA 1.587 63.679 62.100 -0.013 0.000 1.144 220 T CB -0.367 68.494 68.868 -0.010 0.000 0.864 220 T HN 0.520 nan 8.240 nan 0.000 0.444 221 E N 0.879 121.076 120.200 -0.006 0.000 2.077 221 E HA -0.161 4.189 4.350 -0.000 0.000 0.193 221 E C 2.096 178.693 176.600 -0.004 0.000 0.989 221 E CA 1.127 57.526 56.400 -0.002 0.000 0.800 221 E CB -0.183 29.517 29.700 0.001 0.000 0.746 221 E HN 0.477 nan 8.360 nan 0.000 0.452 222 D N 0.698 121.091 120.400 -0.011 0.000 2.103 222 D HA -0.172 4.468 4.640 -0.000 0.000 0.190 222 D C 1.955 178.236 176.300 -0.033 0.000 0.997 222 D CA 0.982 54.969 54.000 -0.022 0.000 0.833 222 D CB -0.160 40.620 40.800 -0.034 0.000 0.961 222 D HN 0.080 nan 8.370 nan 0.000 0.447 223 L N 0.088 121.291 121.223 -0.034 0.000 2.093 223 L HA 0.038 4.378 4.340 -0.000 0.000 0.208 223 L C 1.198 178.061 176.870 -0.011 0.000 1.085 223 L CA 0.824 55.645 54.840 -0.033 0.000 0.755 223 L CB -1.091 40.951 42.059 -0.028 0.000 0.904 223 L HN -0.087 nan 8.230 nan 0.000 0.435 224 A N 0.657 123.476 122.820 -0.002 0.000 2.978 224 A HA 0.512 4.832 4.320 -0.000 0.000 0.341 224 A C -2.388 175.204 177.584 0.014 0.000 1.105 224 A CA -1.103 50.942 52.037 0.012 0.000 0.819 224 A CB -0.067 18.938 19.000 0.007 0.000 1.080 224 A HN -0.050 nan 8.150 nan 0.000 0.476 225 P HA 0.185 nan 4.420 nan 0.000 0.263 225 P C 1.029 178.336 177.300 0.011 0.000 1.195 225 P CA 1.840 64.950 63.100 0.016 0.000 0.762 225 P CB 0.849 32.563 31.700 0.023 0.000 0.799 226 G N 3.105 111.909 108.800 0.007 0.000 2.162 226 G HA2 -0.164 3.796 3.960 -0.000 0.000 0.260 226 G HA3 -0.164 3.796 3.960 -0.000 0.000 0.260 226 G C 0.823 175.726 174.900 0.004 0.000 0.976 226 G CA 0.337 45.440 45.100 0.004 0.000 0.655 226 G HN 1.008 nan 8.290 nan 0.000 0.533 227 G N -1.522 107.281 108.800 0.006 0.000 2.159 227 G HA2 0.198 4.158 3.960 -0.000 0.000 0.256 227 G HA3 0.198 4.158 3.960 -0.000 0.000 0.256 227 G C 0.652 175.556 174.900 0.008 0.000 0.977 227 G CA 1.211 46.314 45.100 0.005 0.000 0.652 227 G HN 2.328 nan 8.290 nan 0.000 0.531 228 A N 0.844 123.670 122.820 0.011 0.000 2.276 228 A HA 0.785 5.105 4.320 -0.000 0.000 0.300 228 A C -1.755 175.846 177.584 0.027 0.000 1.235 228 A CA -1.230 50.817 52.037 0.017 0.000 0.867 228 A CB 1.050 20.058 19.000 0.013 0.000 1.137 228 A HN 0.168 nan 8.150 nan 0.000 0.527 229 P HA 0.473 nan 4.420 nan 0.000 0.276 229 P C 0.604 177.935 177.300 0.051 0.000 1.252 229 P CA 0.816 63.934 63.100 0.030 0.000 0.802 229 P CB 0.797 32.509 31.700 0.020 0.000 1.035 230 G N -0.179 108.648 108.800 0.045 0.000 2.325 230 G HA2 -0.212 3.748 3.960 -0.000 0.000 0.248 230 G HA3 -0.212 3.748 3.960 -0.000 0.000 0.248 230 G C -0.120 174.816 174.900 0.060 0.000 1.108 230 G CA -0.547 44.585 45.100 0.053 0.000 0.881 230 G HN 0.685 nan 8.290 nan 0.000 0.494 231 R N -0.105 120.395 120.500 -0.000 0.000 2.357 231 R HA 0.518 4.858 4.340 -0.000 0.000 0.296 231 R C 0.580 176.590 176.300 -0.483 0.000 1.052 231 R CA -0.991 55.042 56.100 -0.111 0.000 0.988 231 R CB 0.392 30.669 30.300 -0.038 0.000 1.025 231 R HN 0.354 nan 8.270 nan 0.000 0.469 232 L N 4.719 125.233 121.223 -1.182 0.000 2.638 232 L HA 0.115 4.455 4.340 -0.000 0.000 0.273 232 L C -0.845 175.664 176.870 -0.601 0.000 1.147 232 L CA 1.185 55.480 54.840 -0.909 0.000 0.941 232 L CB 0.410 41.827 42.059 -1.070 0.000 1.251 232 L HN 0.675 nan 8.230 nan 0.000 0.479 233 T N 3.668 117.972 114.554 -0.418 0.000 2.949 233 T HA 0.667 5.017 4.350 -0.000 0.000 0.287 233 T C -0.865 173.617 174.700 -0.363 0.000 1.034 233 T CA -0.524 61.341 62.100 -0.391 0.000 1.018 233 T CB 2.075 70.793 68.868 -0.250 0.000 1.135 233 T HN 0.458 nan 8.240 nan 0.000 0.532 234 V N 2.122 121.755 119.914 -0.467 0.000 2.577 234 V HA 0.615 4.735 4.120 -0.000 0.000 0.294 234 V C -1.774 174.144 176.094 -0.293 0.000 1.052 234 V CA -0.740 61.351 62.300 -0.349 0.000 0.891 234 V CB 0.140 31.619 31.823 -0.572 0.000 1.017 234 V HN 0.719 nan 8.190 nan 0.000 0.436 235 F N 3.158 123.007 119.950 -0.169 0.000 2.364 235 F HA 0.740 5.267 4.527 0.000 0.000 0.316 235 F C 0.996 176.747 175.800 -0.082 0.000 1.133 235 F CA -0.417 57.535 58.000 -0.080 0.000 1.051 235 F CB 1.557 40.545 39.000 -0.019 0.000 1.342 235 F HN 0.427 nan 8.300 nan 0.000 0.507 236 T N -0.161 114.518 114.554 0.208 0.000 2.856 236 T HA 0.211 4.561 4.350 -0.000 0.000 0.283 236 T C 0.767 175.552 174.700 0.141 0.000 1.008 236 T CA -0.416 61.769 62.100 0.143 0.000 0.997 236 T CB 1.472 70.438 68.868 0.165 0.000 0.992 236 T HN 0.658 nan 8.240 nan 0.000 0.454 237 E N 2.566 122.828 120.200 0.102 0.000 2.119 237 E HA -0.201 4.149 4.350 -0.000 0.000 0.221 237 E C 1.921 178.565 176.600 0.073 0.000 1.062 237 E CA 2.753 59.195 56.400 0.069 0.000 0.894 237 E CB -0.547 29.190 29.700 0.062 0.000 0.785 237 E HN 0.543 nan 8.360 nan 0.000 0.472 238 S N -0.131 115.620 115.700 0.085 0.000 2.402 238 S HA -0.062 4.408 4.470 -0.000 0.000 0.229 238 S C 1.866 176.530 174.600 0.106 0.000 1.021 238 S CA 0.833 59.082 58.200 0.081 0.000 0.974 238 S CB -0.466 62.779 63.200 0.076 0.000 0.800 238 S HN 0.551 nan 8.310 nan 0.000 0.484 239 A N 1.926 124.833 122.820 0.145 0.000 1.835 239 A HA -0.003 4.317 4.320 -0.000 0.000 0.215 239 A C 2.051 179.783 177.584 0.247 0.000 1.199 239 A CA 1.209 53.365 52.037 0.200 0.000 0.615 239 A CB -1.073 18.069 19.000 0.237 0.000 0.838 239 A HN 0.433 nan 8.150 nan 0.000 0.444 240 L N -0.784 120.588 121.223 0.248 0.000 2.103 240 L HA -0.321 4.019 4.340 -0.000 0.000 0.215 240 L C 2.840 179.753 176.870 0.072 0.000 1.080 240 L CA 1.693 56.587 54.840 0.089 0.000 0.764 240 L CB -0.367 41.634 42.059 -0.096 0.000 0.890 240 L HN 0.491 nan 8.230 nan 0.000 0.435 241 A N -0.975 121.886 122.820 0.069 0.000 1.897 241 A HA -0.215 4.105 4.320 -0.000 0.000 0.215 241 A C 2.089 179.719 177.584 0.077 0.000 1.181 241 A CA 1.471 53.541 52.037 0.055 0.000 0.620 241 A CB -0.436 18.588 19.000 0.041 0.000 0.821 241 A HN 0.499 nan 8.150 nan 0.000 0.443 242 E N -0.265 119.992 120.200 0.095 0.000 2.051 242 E HA -0.135 4.215 4.350 -0.000 0.000 0.192 242 E C 2.010 178.670 176.600 0.100 0.000 0.991 242 E CA 1.337 57.791 56.400 0.089 0.000 0.799 242 E CB -0.263 29.493 29.700 0.092 0.000 0.748 242 E HN 0.345 nan 8.360 nan 0.000 0.449 243 V N 1.574 121.577 119.914 0.148 0.000 2.370 243 V HA -0.361 3.759 4.120 -0.000 0.000 0.252 243 V C 2.388 178.540 176.094 0.096 0.000 1.068 243 V CA 1.920 64.312 62.300 0.153 0.000 1.061 243 V CB -0.870 31.123 31.823 0.284 0.000 0.656 243 V HN 0.352 nan 8.190 nan 0.000 0.455 244 A N -0.481 122.407 122.820 0.113 0.000 1.958 244 A HA -0.287 4.033 4.320 -0.000 0.000 0.221 244 A C 2.078 179.689 177.584 0.045 0.000 1.178 244 A CA 2.120 54.209 52.037 0.086 0.000 0.642 244 A CB -0.451 18.598 19.000 0.082 0.000 0.816 244 A HN 0.685 nan 8.150 nan 0.000 0.453 245 E N -0.738 119.486 120.200 0.041 0.000 2.489 245 E HA 0.014 4.364 4.350 -0.000 0.000 0.193 245 E C 0.519 177.130 176.600 0.018 0.000 1.057 245 E CA -0.385 56.031 56.400 0.026 0.000 0.866 245 E CB 0.160 29.876 29.700 0.026 0.000 0.916 245 E HN 0.363 nan 8.360 nan 0.000 0.500 246 R N 0.000 120.510 120.500 0.017 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 30.304 30.300 0.007 0.000 0.687 246 R HN 0.000 nan 8.270 nan 0.000 0.535