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 1vql_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 0.000 176.258 176.300 -0.069 0.000 1.140 1 M CA 0.000 55.272 55.300 -0.046 0.000 0.988 1 M CB 0.000 32.571 32.600 -0.048 0.000 1.302 2 Q N 1.007 120.764 119.800 -0.071 0.000 2.365 2 Q HA 0.869 5.209 4.340 -0.000 0.000 0.269 2 Q C -1.315 174.626 176.000 -0.099 0.000 1.061 2 Q CA -0.699 55.054 55.803 -0.082 0.000 0.816 2 Q CB 1.957 30.658 28.738 -0.061 0.000 1.325 2 Q HN 0.693 nan 8.270 nan 0.000 0.446 3 A N 1.447 124.196 122.820 -0.119 0.000 2.331 3 A HA 0.711 5.031 4.320 -0.000 0.000 0.320 3 A C -0.526 177.010 177.584 -0.080 0.000 1.138 3 A CA -0.766 51.201 52.037 -0.117 0.000 0.790 3 A CB 1.007 19.890 19.000 -0.196 0.000 1.206 3 A HN 0.688 nan 8.150 nan 0.000 0.470 4 T N 3.205 117.734 114.554 -0.041 0.000 2.851 4 T HA 0.382 4.732 4.350 -0.000 0.000 0.298 4 T C 0.289 174.946 174.700 -0.072 0.000 0.977 4 T CA 0.506 62.550 62.100 -0.093 0.000 1.126 4 T CB -0.101 68.698 68.868 -0.115 0.000 0.916 4 T HN 0.415 nan 8.240 nan 0.000 0.529 5 I N 3.018 123.489 120.570 -0.165 0.000 2.440 5 I HA 0.393 4.563 4.170 -0.000 0.000 0.294 5 I C -0.667 175.322 176.117 -0.212 0.000 0.995 5 I CA -0.775 60.485 61.300 -0.067 0.000 1.306 5 I CB 0.848 38.817 38.000 -0.051 0.000 1.407 5 I HN 0.555 nan 8.210 nan 0.000 0.501 6 Y N 2.889 123.183 120.300 -0.011 0.000 2.499 6 Y HA 0.299 4.849 4.550 -0.000 0.000 0.347 6 Y C 0.028 175.941 175.900 0.022 0.000 0.987 6 Y CA -1.158 56.943 58.100 0.002 0.000 1.044 6 Y CB 1.349 39.808 38.460 -0.002 0.000 1.245 6 Y HN 0.532 nan 8.280 nan 0.000 0.461 7 D N 1.443 121.945 120.400 0.171 0.000 2.387 7 D HA 0.167 4.807 4.640 -0.000 0.000 0.255 7 D C 0.701 177.088 176.300 0.146 0.000 1.081 7 D CA -0.493 53.583 54.000 0.126 0.000 0.994 7 D CB 1.455 42.300 40.800 0.076 0.000 1.127 7 D HN 0.611 nan 8.370 nan 0.000 0.513 8 L N -0.208 121.093 121.223 0.130 0.000 2.450 8 L HA -0.168 4.171 4.340 -0.000 0.000 0.225 8 L C 1.203 178.136 176.870 0.104 0.000 1.145 8 L CA 1.069 55.988 54.840 0.131 0.000 0.801 8 L CB -0.537 41.586 42.059 0.107 0.000 0.924 8 L HN 0.367 nan 8.230 nan 0.000 0.447 9 D N -0.113 120.343 120.400 0.093 0.000 2.346 9 D HA 0.060 4.700 4.640 -0.000 0.000 0.206 9 D C 1.710 178.066 176.300 0.094 0.000 1.001 9 D CA 1.111 55.157 54.000 0.076 0.000 0.871 9 D CB 0.716 41.551 40.800 0.060 0.000 0.943 9 D HN 0.396 nan 8.370 nan 0.000 0.518 10 G N 1.080 109.961 108.800 0.134 0.000 2.159 10 G HA2 -0.219 3.741 3.960 -0.000 0.000 0.227 10 G HA3 -0.219 3.741 3.960 -0.000 0.000 0.227 10 G C 0.151 175.219 174.900 0.280 0.000 0.986 10 G CA -0.437 44.771 45.100 0.181 0.000 0.651 10 G HN 0.168 nan 8.290 nan 0.000 0.523 11 N N 1.469 120.278 118.700 0.182 0.000 2.524 11 N HA 0.468 5.208 4.740 -0.000 0.000 0.283 11 N C 0.847 176.352 175.510 -0.009 0.000 1.142 11 N CA 0.537 53.651 53.050 0.106 0.000 0.984 11 N CB 1.092 39.607 38.487 0.047 0.000 1.155 11 N HN 0.532 nan 8.380 nan 0.000 0.467 12 T N -1.802 112.656 114.554 -0.159 0.000 2.937 12 T HA 0.016 4.366 4.350 -0.000 0.000 0.316 12 T C 0.151 174.720 174.700 -0.218 0.000 1.079 12 T CA -0.137 61.723 62.100 -0.401 0.000 1.131 12 T CB 0.773 69.450 68.868 -0.319 0.000 1.000 12 T HN 0.431 nan 8.240 nan 0.000 0.549 13 D N 1.090 121.352 120.400 -0.229 0.000 3.256 13 D HA 0.358 4.998 4.640 -0.000 0.000 0.332 13 D C 0.680 176.916 176.300 -0.106 0.000 1.327 13 D CA 0.615 54.545 54.000 -0.116 0.000 0.735 13 D CB -0.008 40.755 40.800 -0.063 0.000 1.280 13 D HN 1.225 nan 8.370 nan 0.000 0.572 14 G N 1.413 110.139 108.800 -0.122 0.000 2.472 14 G HA2 -0.045 3.915 3.960 -0.000 0.000 0.205 14 G HA3 -0.045 3.915 3.960 -0.000 0.000 0.205 14 G C -0.897 173.934 174.900 -0.115 0.000 1.270 14 G CA -0.043 45.000 45.100 -0.095 0.000 0.974 14 G HN 0.462 nan 8.290 nan 0.000 0.542 15 E N -2.494 117.654 120.200 -0.085 0.000 2.392 15 E HA 0.586 4.936 4.350 -0.000 0.000 0.281 15 E C -0.929 175.630 176.600 -0.069 0.000 1.088 15 E CA -0.896 55.453 56.400 -0.086 0.000 0.850 15 E CB 1.539 31.186 29.700 -0.089 0.000 1.267 15 E HN 1.511 nan 8.360 nan 0.000 0.438 16 V N -0.917 118.951 119.914 -0.076 0.000 3.141 16 V HA 0.447 4.567 4.120 -0.000 0.000 0.312 16 V C -0.733 175.308 176.094 -0.089 0.000 1.157 16 V CA -1.261 60.995 62.300 -0.072 0.000 1.041 16 V CB 1.810 33.591 31.823 -0.069 0.000 1.071 16 V HN 0.722 nan 8.190 nan 0.000 0.441 17 D N 1.983 122.337 120.400 -0.077 0.000 2.383 17 D HA 0.281 4.921 4.640 -0.000 0.000 0.252 17 D C -0.320 175.907 176.300 -0.122 0.000 1.166 17 D CA -0.005 53.946 54.000 -0.081 0.000 0.879 17 D CB 1.799 42.568 40.800 -0.053 0.000 1.164 17 D HN 0.426 nan 8.370 nan 0.000 0.462 18 L N 5.958 127.085 121.223 -0.159 0.000 2.369 18 L HA 0.212 4.552 4.340 -0.000 0.000 0.279 18 L C -2.081 174.708 176.870 -0.134 0.000 1.108 18 L CA -1.179 53.497 54.840 -0.272 0.000 0.852 18 L CB 0.293 42.160 42.059 -0.320 0.000 1.169 18 L HN 0.159 nan 8.230 nan 0.000 0.452 19 P HA -0.013 nan 4.420 nan 0.000 0.269 19 P C -0.190 177.195 177.300 0.141 0.000 1.211 19 P CA -0.077 63.063 63.100 0.067 0.000 0.781 19 P CB 0.630 32.404 31.700 0.122 0.000 0.877 20 D N 0.595 121.045 120.400 0.084 0.000 2.182 20 D HA -0.126 4.514 4.640 -0.000 0.000 0.201 20 D C 1.802 178.146 176.300 0.073 0.000 0.986 20 D CA 1.348 55.389 54.000 0.067 0.000 0.847 20 D CB -0.507 40.313 40.800 0.033 0.000 0.942 20 D HN 0.260 nan 8.370 nan 0.000 0.467 21 V N -0.931 119.019 119.914 0.060 0.000 2.392 21 V HA -0.252 3.868 4.120 -0.000 0.000 0.249 21 V C 2.075 178.116 176.094 -0.089 0.000 1.059 21 V CA 1.326 63.598 62.300 -0.046 0.000 1.051 21 V CB -1.400 30.339 31.823 -0.141 0.000 0.658 21 V HN -0.048 nan 8.190 nan 0.000 0.455 22 F N 1.268 121.185 119.950 -0.055 0.000 2.664 22 F HA 0.055 4.582 4.527 -0.000 0.000 0.297 22 F C 2.283 178.061 175.800 -0.036 0.000 1.164 22 F CA 1.444 59.410 58.000 -0.056 0.000 1.472 22 F CB -0.549 38.395 39.000 -0.092 0.000 1.108 22 F HN 0.298 nan 8.300 nan 0.000 0.596 23 E N -1.196 119.064 120.200 0.101 0.000 2.476 23 E HA 0.041 4.391 4.350 -0.000 0.000 0.199 23 E C 0.560 177.173 176.600 0.021 0.000 1.021 23 E CA -0.010 56.425 56.400 0.058 0.000 0.907 23 E CB 0.206 29.934 29.700 0.046 0.000 0.974 23 E HN 0.085 nan 8.360 nan 0.000 0.489 24 T N 4.419 118.970 114.554 -0.004 0.000 2.905 24 T HA 0.008 4.358 4.350 -0.000 0.000 0.299 24 T C -2.210 172.483 174.700 -0.011 0.000 1.024 24 T CA -0.696 61.392 62.100 -0.019 0.000 1.151 24 T CB 0.336 69.175 68.868 -0.050 0.000 0.987 24 T HN 0.052 nan 8.240 nan 0.000 0.535 25 P HA 0.128 nan 4.420 nan 0.000 0.271 25 P C -0.291 177.006 177.300 -0.005 0.000 1.220 25 P CA -0.353 62.746 63.100 -0.001 0.000 0.768 25 P CB 0.400 32.100 31.700 0.000 0.000 0.848 26 V N 5.197 125.112 119.914 0.001 0.000 2.493 26 V HA -0.010 4.110 4.120 -0.000 0.000 0.292 26 V C 1.226 177.320 176.094 0.000 0.000 1.016 26 V CA 0.682 62.982 62.300 0.000 0.000 1.097 26 V CB -0.524 31.305 31.823 0.010 0.000 0.947 26 V HN 0.509 nan 8.190 nan 0.000 0.479 27 R N 3.557 124.055 120.500 -0.004 0.000 2.477 27 R HA 0.269 4.609 4.340 -0.000 0.000 0.285 27 R C 1.305 177.604 176.300 -0.001 0.000 1.415 27 R CA 0.379 56.478 56.100 -0.002 0.000 1.446 27 R CB 0.679 30.976 30.300 -0.006 0.000 1.110 27 R HN 0.832 nan 8.270 nan 0.000 0.590 28 S N 1.138 116.840 115.700 0.003 0.000 2.419 28 S HA -0.205 4.265 4.470 -0.000 0.000 0.235 28 S C 1.320 175.922 174.600 0.003 0.000 1.019 28 S CA 1.398 59.601 58.200 0.005 0.000 0.982 28 S CB -0.186 63.019 63.200 0.008 0.000 0.789 28 S HN 0.697 nan 8.310 nan 0.000 0.490 29 D N 2.083 122.484 120.400 0.002 0.000 2.123 29 D HA -0.082 4.558 4.640 -0.000 0.000 0.200 29 D C 2.091 178.391 176.300 -0.000 0.000 0.976 29 D CA 0.761 54.762 54.000 0.001 0.000 0.831 29 D CB -0.670 40.130 40.800 0.001 0.000 0.974 29 D HN 0.470 nan 8.370 nan 0.000 0.469 30 L N 0.176 121.398 121.223 -0.002 0.000 2.093 30 L HA -0.043 4.297 4.340 -0.000 0.000 0.208 30 L C 2.812 179.680 176.870 -0.003 0.000 1.085 30 L CA 0.633 55.471 54.840 -0.003 0.000 0.755 30 L CB -0.265 41.790 42.059 -0.006 0.000 0.904 30 L HN -0.030 nan 8.230 nan 0.000 0.435 31 I N -0.266 120.302 120.570 -0.003 0.000 2.252 31 I HA -0.183 3.987 4.170 -0.000 0.000 0.245 31 I C 2.638 178.756 176.117 0.001 0.000 1.102 31 I CA 1.358 62.656 61.300 -0.003 0.000 1.385 31 I CB -0.835 37.164 38.000 -0.001 0.000 1.064 31 I HN 0.249 nan 8.210 nan 0.000 0.414 32 G N 0.860 109.662 108.800 0.002 0.000 2.440 32 G HA2 -0.297 3.663 3.960 -0.000 0.000 0.218 32 G HA3 -0.297 3.663 3.960 -0.000 0.000 0.218 32 G C 1.715 176.616 174.900 0.003 0.000 1.154 32 G CA 0.860 45.962 45.100 0.003 0.000 0.767 32 G HN 0.308 nan 8.290 nan 0.000 0.552 33 K N 0.477 120.878 120.400 0.001 0.000 2.026 33 K HA 0.057 4.377 4.320 -0.000 0.000 0.208 33 K C 2.823 179.424 176.600 0.002 0.000 1.048 33 K CA 1.239 57.526 56.287 0.001 0.000 0.929 33 K CB -0.314 32.186 32.500 0.000 0.000 0.713 33 K HN 0.202 nan 8.250 nan 0.000 0.439 34 A N 0.543 123.363 122.820 0.000 0.000 1.902 34 A HA -0.116 4.204 4.320 -0.000 0.000 0.217 34 A C 2.229 179.814 177.584 0.002 0.000 1.181 34 A CA 1.690 53.727 52.037 0.000 0.000 0.623 34 A CB -0.631 18.367 19.000 -0.002 0.000 0.818 34 A HN 0.183 nan 8.150 nan 0.000 0.443 35 V N -0.152 119.763 119.914 0.003 0.000 2.358 35 V HA -0.226 3.894 4.120 -0.000 0.000 0.246 35 V C 2.614 178.711 176.094 0.006 0.000 1.047 35 V CA 2.163 64.466 62.300 0.005 0.000 1.035 35 V CB -0.797 31.029 31.823 0.005 0.000 0.658 35 V HN 0.661 nan 8.190 nan 0.000 0.452 36 R N 0.275 120.779 120.500 0.005 0.000 2.091 36 R HA -0.206 4.134 4.340 -0.000 0.000 0.238 36 R C 2.240 178.545 176.300 0.007 0.000 1.136 36 R CA 1.837 57.941 56.100 0.006 0.000 0.959 36 R CB -0.418 29.885 30.300 0.005 0.000 0.856 36 R HN 0.502 nan 8.270 nan 0.000 0.437 37 A N 0.284 123.108 122.820 0.006 0.000 1.930 37 A HA -0.020 4.300 4.320 -0.000 0.000 0.217 37 A C 2.288 179.877 177.584 0.008 0.000 1.175 37 A CA 1.437 53.478 52.037 0.007 0.000 0.627 37 A CB -0.603 18.400 19.000 0.005 0.000 0.815 37 A HN 0.523 nan 8.150 nan 0.000 0.443 38 A N -0.802 122.022 122.820 0.007 0.000 1.930 38 A HA -0.154 4.166 4.320 -0.000 0.000 0.217 38 A C 2.104 179.694 177.584 0.010 0.000 1.175 38 A CA 1.515 53.557 52.037 0.008 0.000 0.627 38 A CB -0.467 18.538 19.000 0.007 0.000 0.815 38 A HN 0.627 nan 8.150 nan 0.000 0.443 39 Q N -0.764 119.042 119.800 0.010 0.000 2.119 39 Q HA -0.049 4.291 4.340 -0.000 0.000 0.201 39 Q C 2.385 178.393 176.000 0.013 0.000 0.972 39 Q CA 1.212 57.021 55.803 0.010 0.000 0.847 39 Q CB -0.295 28.449 28.738 0.009 0.000 0.903 39 Q HN 0.689 nan 8.270 nan 0.000 0.433 40 A N 1.327 124.155 122.820 0.014 0.000 1.897 40 A HA -0.152 4.168 4.320 -0.000 0.000 0.215 40 A C 1.675 179.271 177.584 0.021 0.000 1.181 40 A CA 1.170 53.218 52.037 0.019 0.000 0.620 40 A CB -0.368 18.642 19.000 0.018 0.000 0.821 40 A HN 0.278 nan 8.150 nan 0.000 0.443 41 N N 0.302 119.012 118.700 0.017 0.000 2.430 41 N HA -0.154 4.586 4.740 -0.000 0.000 0.186 41 N C 1.463 176.984 175.510 0.018 0.000 1.032 41 N CA 1.481 54.541 53.050 0.017 0.000 0.893 41 N CB -0.336 38.159 38.487 0.013 0.000 0.957 41 N HN 0.799 nan 8.380 nan 0.000 0.442 42 R N -0.556 119.955 120.500 0.018 0.000 2.362 42 R HA 0.266 4.606 4.340 -0.000 0.000 0.227 42 R C -0.003 176.310 176.300 0.021 0.000 0.905 42 R CA -0.303 55.807 56.100 0.018 0.000 1.067 42 R CB 0.205 30.514 30.300 0.014 0.000 1.078 42 R HN -0.233 nan 8.270 nan 0.000 0.516 43 K N 2.290 122.706 120.400 0.028 0.000 2.350 43 K HA 0.099 4.419 4.320 -0.000 0.000 0.279 43 K C -0.388 176.244 176.600 0.054 0.000 1.027 43 K CA 0.101 56.409 56.287 0.036 0.000 0.969 43 K CB 0.966 33.495 32.500 0.047 0.000 0.954 43 K HN 0.190 nan 8.250 nan 0.000 0.474 44 Q N 1.674 121.510 119.800 0.059 0.000 2.259 44 Q HA 0.156 4.496 4.340 -0.000 0.000 0.249 44 Q C -0.634 175.460 176.000 0.157 0.000 0.914 44 Q CA -0.781 55.071 55.803 0.080 0.000 0.904 44 Q CB 1.062 29.835 28.738 0.058 0.000 1.213 44 Q HN 0.474 nan 8.270 nan 0.000 0.428 45 D N 1.592 122.068 120.400 0.127 0.000 2.443 45 D HA 0.122 4.762 4.640 -0.000 0.000 0.239 45 D C -0.666 175.761 176.300 0.212 0.000 1.136 45 D CA 0.757 54.834 54.000 0.129 0.000 0.879 45 D CB 0.378 41.204 40.800 0.044 0.000 1.195 45 D HN 0.392 nan 8.370 nan 0.000 0.443 46 Y N -1.362 118.940 120.300 0.003 0.000 2.829 46 Y HA 0.728 5.278 4.550 -0.000 0.000 0.322 46 Y C -0.256 175.645 175.900 0.003 0.000 1.357 46 Y CA -1.127 56.975 58.100 0.004 0.000 1.081 46 Y CB 1.318 39.780 38.460 0.005 0.000 1.339 46 Y HN 0.535 nan 8.280 nan 0.000 0.469 47 G N 0.379 109.178 108.800 -0.003 0.000 2.352 47 G HA2 0.433 4.393 3.960 -0.000 0.000 0.303 47 G HA3 0.433 4.393 3.960 -0.000 0.000 0.303 47 G C -1.398 173.514 174.900 0.020 0.000 1.593 47 G CA -0.597 44.442 45.100 -0.103 0.000 0.963 47 G HN 1.231 nan 8.290 nan 0.000 0.685 48 S N 0.674 116.382 115.700 0.013 0.000 2.593 48 S HA 0.466 4.936 4.470 -0.000 0.000 0.269 48 S C 0.252 174.856 174.600 0.006 0.000 1.334 48 S CA -0.314 57.901 58.200 0.026 0.000 1.015 48 S CB 1.593 64.806 63.200 0.022 0.000 0.912 48 S HN 0.791 nan 8.310 nan 0.000 0.541 49 D N 0.749 121.162 120.400 0.021 0.000 2.531 49 D HA -0.038 4.601 4.640 -0.000 0.000 0.239 49 D C 0.900 177.197 176.300 -0.006 0.000 1.144 49 D CA 0.329 54.344 54.000 0.026 0.000 0.869 49 D CB 0.468 41.300 40.800 0.054 0.000 1.160 49 D HN 0.701 nan 8.370 nan 0.000 0.484 50 E N 2.701 122.872 120.200 -0.049 0.000 2.333 50 E HA -0.202 4.148 4.350 -0.000 0.000 0.198 50 E C 0.611 177.043 176.600 -0.281 0.000 1.007 50 E CA 0.729 57.025 56.400 -0.173 0.000 0.845 50 E CB 0.079 29.634 29.700 -0.242 0.000 0.766 50 E HN 0.642 nan 8.360 nan 0.000 0.507 51 Y N -0.159 120.137 120.300 -0.007 0.000 2.467 51 Y HA 0.293 4.843 4.550 -0.000 0.000 0.250 51 Y C 0.705 176.601 175.900 -0.007 0.000 1.155 51 Y CA -0.673 57.422 58.100 -0.008 0.000 1.249 51 Y CB 0.799 39.255 38.460 -0.006 0.000 1.146 51 Y HN -0.125 nan 8.280 nan 0.000 0.524 52 A N 0.575 123.456 122.820 0.101 0.000 2.545 52 A HA 0.350 4.670 4.320 -0.000 0.000 0.253 52 A C 1.578 179.192 177.584 0.050 0.000 1.074 52 A CA 1.158 53.235 52.037 0.066 0.000 0.760 52 A CB -0.928 18.094 19.000 0.037 0.000 1.005 52 A HN 0.911 nan 8.150 nan 0.000 0.506 53 G N 1.370 110.201 108.800 0.050 0.000 2.199 53 G HA2 -0.250 3.710 3.960 -0.000 0.000 0.254 53 G HA3 -0.250 3.710 3.960 -0.000 0.000 0.254 53 G C 0.606 175.533 174.900 0.045 0.000 0.982 53 G CA 0.512 45.633 45.100 0.036 0.000 0.632 53 G HN 0.853 nan 8.290 nan 0.000 0.529 54 L N -0.338 120.935 121.223 0.083 0.000 2.607 54 L HA 0.304 4.644 4.340 -0.000 0.000 0.228 54 L C 1.561 178.480 176.870 0.082 0.000 1.123 54 L CA -0.133 54.770 54.840 0.105 0.000 0.890 54 L CB 0.248 42.429 42.059 0.204 0.000 1.103 54 L HN 0.063 nan 8.230 nan 0.000 0.468 55 R N 0.504 121.035 120.500 0.053 0.000 3.701 55 R HA 0.217 4.557 4.340 -0.000 0.000 0.210 55 R C -0.274 176.025 176.300 -0.000 0.000 1.598 55 R CA 0.143 56.246 56.100 0.006 0.000 1.427 55 R CB 0.167 30.464 30.300 -0.006 0.000 1.339 55 R HN -0.110 nan 8.270 nan 0.000 0.720 56 T N 0.087 114.641 114.554 -0.001 0.000 3.087 56 T HA 0.252 4.602 4.350 -0.000 0.000 0.351 56 T C -2.438 172.254 174.700 -0.013 0.000 1.520 56 T CA -1.172 60.924 62.100 -0.007 0.000 1.111 56 T CB 1.495 70.363 68.868 0.000 0.000 1.353 56 T HN 0.205 nan 8.240 nan 0.000 0.481 57 P HA 0.376 nan 4.420 nan 0.000 0.261 57 P C 0.399 177.670 177.300 -0.047 0.000 1.352 57 P CA -0.161 62.919 63.100 -0.033 0.000 0.891 57 P CB -0.243 31.436 31.700 -0.035 0.000 1.383 58 A N 0.932 123.728 122.820 -0.040 0.000 2.616 58 A HA -0.051 4.269 4.320 -0.000 0.000 0.234 58 A C 0.296 177.828 177.584 -0.086 0.000 1.024 58 A CA 0.830 52.833 52.037 -0.056 0.000 0.758 58 A CB -0.237 18.747 19.000 -0.028 0.000 0.939 58 A HN 0.311 nan 8.150 nan 0.000 0.510 59 E N 0.558 120.667 120.200 -0.150 0.000 2.393 59 E HA 0.457 4.807 4.350 -0.000 0.000 0.273 59 E C -0.769 175.677 176.600 -0.257 0.000 0.918 59 E CA -0.703 55.584 56.400 -0.189 0.000 0.773 59 E CB 2.062 31.623 29.700 -0.232 0.000 1.275 59 E HN 0.651 nan 8.360 nan 0.000 0.451 60 S N 0.608 116.194 115.700 -0.190 0.000 2.586 60 S HA 0.234 4.704 4.470 -0.000 0.000 0.274 60 S C 0.151 174.611 174.600 -0.233 0.000 1.281 60 S CA -0.341 57.779 58.200 -0.133 0.000 1.035 60 S CB 0.259 63.429 63.200 -0.050 0.000 0.962 60 S HN 0.478 nan 8.310 nan 0.000 0.512 61 F N 3.193 123.107 119.950 -0.060 0.000 2.743 61 F HA 0.289 4.816 4.527 -0.000 0.000 0.297 61 F C 1.863 177.574 175.800 -0.149 0.000 1.131 61 F CA 0.771 58.727 58.000 -0.073 0.000 1.426 61 F CB -0.459 38.520 39.000 -0.036 0.000 1.116 61 F HN 0.990 nan 8.300 nan 0.000 0.583 62 G N 0.071 108.779 108.800 -0.153 0.000 2.598 62 G HA2 -0.252 3.708 3.960 -0.000 0.000 0.244 62 G HA3 -0.252 3.708 3.960 -0.000 0.000 0.244 62 G C -0.095 174.578 174.900 -0.379 0.000 1.302 62 G CA -0.425 44.336 45.100 -0.564 0.000 0.903 62 G HN 0.191 nan 8.290 nan 0.000 0.575 63 S N 0.314 115.897 115.700 -0.195 0.000 2.592 63 S HA 0.590 5.060 4.470 -0.000 0.000 0.271 63 S C 1.321 175.961 174.600 0.066 0.000 1.326 63 S CA 1.271 59.549 58.200 0.131 0.000 1.024 63 S CB 1.171 64.474 63.200 0.172 0.000 0.921 63 S HN 2.478 nan 8.310 nan 0.000 0.527 64 G N 1.845 110.688 108.800 0.073 0.000 3.033 64 G HA2 -0.167 3.793 3.960 -0.000 0.000 0.196 64 G HA3 -0.167 3.793 3.960 -0.000 0.000 0.196 64 G C 0.431 175.337 174.900 0.011 0.000 1.078 64 G CA -0.169 44.952 45.100 0.036 0.000 0.805 64 G HN 0.681 nan 8.290 nan 0.000 0.472 65 R N 1.122 121.621 120.500 -0.001 0.000 2.552 65 R HA 0.525 4.865 4.340 -0.000 0.000 0.314 65 R C 1.348 177.632 176.300 -0.025 0.000 1.041 65 R CA 0.543 56.616 56.100 -0.046 0.000 1.076 65 R CB 0.211 30.428 30.300 -0.138 0.000 1.290 65 R HN 1.461 nan 8.270 nan 0.000 0.563 66 G N 1.138 109.945 108.800 0.011 0.000 2.305 66 G HA2 -0.357 3.603 3.960 -0.000 0.000 0.287 66 G HA3 -0.357 3.603 3.960 -0.000 0.000 0.287 66 G C -0.321 174.590 174.900 0.019 0.000 1.036 66 G CA 0.671 45.780 45.100 0.014 0.000 0.887 66 G HN 0.543 nan 8.290 nan 0.000 0.505 67 Q N -0.944 118.885 119.800 0.049 0.000 2.413 67 Q HA 0.752 5.092 4.340 -0.000 0.000 0.276 67 Q C 0.310 176.383 176.000 0.123 0.000 1.099 67 Q CA -0.150 55.691 55.803 0.063 0.000 0.814 67 Q CB 1.669 30.435 28.738 0.047 0.000 1.379 67 Q HN 0.994 nan 8.270 nan 0.000 0.436 68 A N 1.730 124.604 122.820 0.091 0.000 2.462 68 A HA 0.108 4.428 4.320 -0.000 0.000 0.243 68 A C -0.752 176.957 177.584 0.208 0.000 1.076 68 A CA 0.101 52.186 52.037 0.081 0.000 0.773 68 A CB -0.103 18.920 19.000 0.038 0.000 1.010 68 A HN 0.898 nan 8.150 nan 0.000 0.493 69 H N 1.411 120.510 119.070 0.048 0.000 3.981 69 H HA 0.239 4.795 4.556 -0.000 0.000 0.208 69 H C -0.601 174.753 175.328 0.045 0.000 1.611 69 H CA -0.453 55.628 56.048 0.054 0.000 1.470 69 H CB -0.448 29.337 29.762 0.037 0.000 1.777 69 H HN 0.284 nan 8.280 nan 0.000 0.727 70 V N 3.400 123.415 119.914 0.168 0.000 2.459 70 V HA 0.179 4.299 4.120 -0.000 0.000 0.295 70 V C -1.997 174.144 176.094 0.078 0.000 1.029 70 V CA -2.364 59.997 62.300 0.102 0.000 0.874 70 V CB 1.845 33.718 31.823 0.084 0.000 0.985 70 V HN 0.406 nan 8.190 nan 0.000 0.438 71 P HA 0.186 nan 4.420 nan 0.000 0.264 71 P C -0.721 176.587 177.300 0.014 0.000 1.193 71 P CA 0.257 63.353 63.100 -0.005 0.000 0.763 71 P CB 0.361 32.054 31.700 -0.012 0.000 0.810 72 K N 2.334 122.728 120.400 -0.009 0.000 2.435 72 K HA 0.720 5.040 4.320 -0.000 0.000 0.251 72 K C -1.347 175.256 176.600 0.005 0.000 0.954 72 K CA -0.930 55.386 56.287 0.048 0.000 0.820 72 K CB 2.012 34.626 32.500 0.190 0.000 1.292 72 K HN 0.205 nan 8.250 nan 0.000 0.436 73 L N 1.951 123.196 121.223 0.037 0.000 2.464 73 L HA 0.318 4.657 4.340 -0.000 0.000 0.266 73 L C -1.268 175.632 176.870 0.050 0.000 0.965 73 L CA 0.023 54.877 54.840 0.023 0.000 0.833 73 L CB 1.780 43.840 42.059 0.003 0.000 1.296 73 L HN 0.664 nan 8.230 nan 0.000 0.405 74 D N 4.188 124.624 120.400 0.060 0.000 2.708 74 D HA -0.192 4.448 4.640 -0.000 0.000 0.236 74 D C 1.113 177.455 176.300 0.070 0.000 1.146 74 D CA 1.647 55.683 54.000 0.059 0.000 0.662 74 D CB -1.081 39.740 40.800 0.036 0.000 1.059 74 D HN 1.218 nan 8.370 nan 0.000 0.428 75 G N -0.565 108.302 108.800 0.112 0.000 2.166 75 G HA2 -0.404 3.556 3.960 -0.000 0.000 0.260 75 G HA3 -0.404 3.556 3.960 -0.000 0.000 0.260 75 G C 0.388 175.336 174.900 0.080 0.000 0.986 75 G CA 0.757 45.919 45.100 0.102 0.000 0.683 75 G HN 0.580 nan 8.290 nan 0.000 0.527 76 R N 0.240 120.784 120.500 0.073 0.000 2.514 76 R HA 0.710 5.050 4.340 -0.000 0.000 0.301 76 R C 0.556 176.890 176.300 0.056 0.000 0.962 76 R CA 0.249 56.381 56.100 0.054 0.000 0.882 76 R CB 1.195 31.518 30.300 0.037 0.000 1.143 76 R HN 0.564 nan 8.270 nan 0.000 0.452 77 A N 3.393 126.244 122.820 0.051 0.000 2.407 77 A HA 0.540 4.860 4.320 -0.000 0.000 0.248 77 A C -0.239 177.364 177.584 0.031 0.000 1.082 77 A CA 0.103 52.168 52.037 0.047 0.000 0.785 77 A CB 0.460 19.487 19.000 0.045 0.000 1.020 77 A HN 0.798 nan 8.150 nan 0.000 0.489 78 R N -0.612 119.903 120.500 0.024 0.000 2.747 78 R HA 0.580 4.920 4.340 -0.000 0.000 0.272 78 R C 0.762 177.068 176.300 0.011 0.000 1.032 78 R CA -0.230 55.880 56.100 0.016 0.000 0.896 78 R CB 1.096 31.404 30.300 0.014 0.000 1.253 78 R HN 0.981 nan 8.270 nan 0.000 0.461 79 R N -0.626 119.880 120.500 0.010 0.000 1.247 79 R HA -0.221 4.119 4.340 -0.000 0.000 0.031 79 R C -0.056 176.244 176.300 -0.000 0.000 0.958 79 R CA 1.927 58.031 56.100 0.007 0.000 1.979 79 R CB -1.875 28.428 30.300 0.006 0.000 0.185 79 R HN 0.425 nan 8.270 nan 0.000 0.728 80 V N -0.149 119.765 119.914 -0.000 0.000 2.901 80 V HA 0.083 4.203 4.120 -0.000 0.000 0.307 80 V C -1.509 174.578 176.094 -0.011 0.000 1.084 80 V CA -0.066 62.230 62.300 -0.006 0.000 1.184 80 V CB 0.585 32.409 31.823 0.002 0.000 0.941 80 V HN 0.323 nan 8.190 nan 0.000 0.493 81 P HA -0.178 nan 4.420 nan 0.000 0.217 81 P C 1.606 178.899 177.300 -0.012 0.000 1.148 81 P CA 1.712 64.795 63.100 -0.027 0.000 0.828 81 P CB -0.047 31.622 31.700 -0.050 0.000 0.783 82 Q N -0.692 119.105 119.800 -0.005 0.000 2.451 82 Q HA 0.085 4.425 4.340 -0.000 0.000 0.206 82 Q C 0.478 176.482 176.000 0.007 0.000 0.947 82 Q CA 0.398 56.203 55.803 0.002 0.000 0.937 82 Q CB -0.410 28.331 28.738 0.005 0.000 1.025 82 Q HN 0.048 nan 8.270 nan 0.000 0.511 83 A N 1.344 124.168 122.820 0.007 0.000 2.328 83 A HA 0.476 4.796 4.320 -0.000 0.000 0.284 83 A C -0.071 177.520 177.584 0.011 0.000 1.160 83 A CA -0.599 51.446 52.037 0.012 0.000 0.818 83 A CB 0.954 19.963 19.000 0.015 0.000 1.087 83 A HN 0.128 nan 8.150 nan 0.000 0.504 84 V N 4.326 124.247 119.914 0.013 0.000 2.673 84 V HA 0.096 4.216 4.120 -0.000 0.000 0.303 84 V C 0.645 176.746 176.094 0.013 0.000 1.046 84 V CA 0.545 62.852 62.300 0.012 0.000 1.126 84 V CB 0.377 32.208 31.823 0.013 0.000 0.934 84 V HN 1.055 nan 8.190 nan 0.000 0.487 85 K N 1.096 121.503 120.400 0.012 0.000 3.512 85 K HA -0.143 4.177 4.320 -0.000 0.000 0.309 85 K C 0.545 177.153 176.600 0.012 0.000 1.350 85 K CA 1.123 57.417 56.287 0.013 0.000 0.960 85 K CB -1.971 30.538 32.500 0.014 0.000 1.290 85 K HN 1.015 nan 8.250 nan 0.000 0.454 86 G N 1.223 110.028 108.800 0.009 0.000 2.580 86 G HA2 0.422 4.382 3.960 -0.000 0.000 0.278 86 G HA3 0.422 4.382 3.960 -0.000 0.000 0.278 86 G C 0.286 175.187 174.900 0.001 0.000 1.212 86 G CA -0.289 44.815 45.100 0.005 0.000 0.939 86 G HN 0.332 nan 8.290 nan 0.000 0.513 87 R N -1.117 119.379 120.500 -0.006 0.000 2.827 87 R HA 0.342 4.682 4.340 -0.000 0.000 0.269 87 R C 0.123 176.406 176.300 -0.028 0.000 1.048 87 R CA -0.152 55.939 56.100 -0.015 0.000 1.173 87 R CB 0.274 30.558 30.300 -0.028 0.000 1.070 87 R HN 0.306 nan 8.270 nan 0.000 0.498 88 S N 0.102 115.782 115.700 -0.032 0.000 2.489 88 S HA 0.322 4.792 4.470 -0.000 0.000 0.277 88 S C 1.105 175.654 174.600 -0.084 0.000 1.230 88 S CA -0.065 58.113 58.200 -0.036 0.000 1.053 88 S CB 1.216 64.406 63.200 -0.016 0.000 0.955 88 S HN 0.693 nan 8.310 nan 0.000 0.488 89 A N 4.514 127.263 122.820 -0.118 0.000 1.858 89 A HA -0.002 4.318 4.320 -0.000 0.000 0.216 89 A C 0.872 178.174 177.584 -0.470 0.000 1.190 89 A CA 1.184 53.051 52.037 -0.285 0.000 0.617 89 A CB -0.373 18.468 19.000 -0.265 0.000 0.827 89 A HN 0.916 nan 8.150 nan 0.000 0.443 90 H N -0.592 118.469 119.070 -0.015 0.000 2.439 90 H HA 0.294 4.850 4.556 -0.000 0.000 0.228 90 H C -2.552 172.762 175.328 -0.023 0.000 1.423 90 H CA -1.654 54.381 56.048 -0.022 0.000 1.386 90 H CB 0.011 29.763 29.762 -0.018 0.000 1.641 90 H HN 0.480 nan 8.280 nan 0.000 0.508 91 P HA 0.257 nan 4.420 nan 0.000 0.277 91 P C -2.715 174.573 177.300 -0.020 0.000 1.271 91 P CA -1.522 61.588 63.100 0.017 0.000 0.795 91 P CB 0.576 32.273 31.700 -0.005 0.000 1.101 92 P HA 0.209 nan 4.420 nan 0.000 0.268 92 P C -0.537 176.623 177.300 -0.233 0.000 1.205 92 P CA 0.386 63.358 63.100 -0.212 0.000 0.771 92 P CB 0.308 31.825 31.700 -0.305 0.000 0.858 93 K N 1.235 121.479 120.400 -0.259 0.000 2.324 93 K HA 0.304 4.624 4.320 -0.000 0.000 0.253 93 K C 1.006 177.482 176.600 -0.208 0.000 0.932 93 K CA -0.588 55.589 56.287 -0.184 0.000 0.799 93 K CB 1.440 33.873 32.500 -0.112 0.000 1.154 93 K HN 0.188 nan 8.250 nan 0.000 0.425 94 T N 1.677 116.144 114.554 -0.145 0.000 2.788 94 T HA -0.105 4.245 4.350 -0.000 0.000 0.268 94 T C 0.848 175.504 174.700 -0.075 0.000 1.044 94 T CA 1.633 63.671 62.100 -0.103 0.000 1.139 94 T CB 0.010 68.845 68.868 -0.055 0.000 0.867 94 T HN 0.534 nan 8.240 nan 0.000 0.454 95 E N 1.181 121.340 120.200 -0.067 0.000 2.409 95 E HA 0.045 4.395 4.350 -0.000 0.000 0.198 95 E C 0.919 177.490 176.600 -0.048 0.000 1.024 95 E CA 0.368 56.739 56.400 -0.048 0.000 0.861 95 E CB -0.092 29.582 29.700 -0.043 0.000 0.788 95 E HN 0.400 nan 8.360 nan 0.000 0.521 96 K N 1.962 122.321 120.400 -0.069 0.000 2.448 96 K HA -0.055 4.265 4.320 -0.000 0.000 0.278 96 K C -0.436 176.141 176.600 -0.038 0.000 1.009 96 K CA -0.154 56.097 56.287 -0.060 0.000 0.995 96 K CB 0.448 32.896 32.500 -0.087 0.000 0.917 96 K HN -0.144 nan 8.250 nan 0.000 0.481 97 D N 4.099 124.485 120.400 -0.024 0.000 2.352 97 D HA 0.071 4.710 4.640 -0.000 0.000 0.245 97 D C 0.146 176.444 176.300 -0.002 0.000 1.224 97 D CA 0.077 54.071 54.000 -0.010 0.000 0.879 97 D CB 0.591 41.386 40.800 -0.008 0.000 1.057 97 D HN 0.499 nan 8.370 nan 0.000 0.491 98 R N 1.611 122.116 120.500 0.009 0.000 2.359 98 R HA 0.097 4.437 4.340 -0.000 0.000 0.231 98 R C 0.681 176.995 176.300 0.024 0.000 0.913 98 R CA -0.205 55.909 56.100 0.024 0.000 1.075 98 R CB 0.326 30.655 30.300 0.049 0.000 1.087 98 R HN 0.413 nan 8.270 nan 0.000 0.515 99 S N -0.240 115.469 115.700 0.016 0.000 2.672 99 S HA 0.499 4.969 4.470 -0.000 0.000 0.276 99 S C -0.119 174.486 174.600 0.010 0.000 1.207 99 S CA -0.749 57.459 58.200 0.014 0.000 1.002 99 S CB 1.362 64.568 63.200 0.011 0.000 0.998 99 S HN 0.052 nan 8.310 nan 0.000 0.542 100 L N 1.502 122.730 121.223 0.009 0.000 2.381 100 L HA 0.515 4.855 4.340 -0.000 0.000 0.274 100 L C -0.850 176.023 176.870 0.005 0.000 0.988 100 L CA -0.861 53.983 54.840 0.007 0.000 0.824 100 L CB 1.868 43.931 42.059 0.007 0.000 1.263 100 L HN 0.643 nan 8.230 nan 0.000 0.410 101 D N 2.246 122.648 120.400 0.003 0.000 2.354 101 D HA 0.634 5.274 4.640 -0.000 0.000 0.247 101 D C -0.929 175.372 176.300 0.002 0.000 1.138 101 D CA 0.156 54.158 54.000 0.003 0.000 0.958 101 D CB 1.498 42.298 40.800 0.001 0.000 1.144 101 D HN 0.121 nan 8.370 nan 0.000 0.458 102 L N 1.841 123.065 121.223 0.002 0.000 2.676 102 L HA 0.296 4.636 4.340 -0.000 0.000 0.262 102 L C -1.541 175.329 176.870 0.000 0.000 0.932 102 L CA -0.666 54.175 54.840 0.001 0.000 0.932 102 L CB 1.423 43.483 42.059 0.001 0.000 1.355 102 L HN 0.208 nan 8.230 nan 0.000 0.421 103 N N 3.041 121.741 118.700 -0.000 0.000 2.407 103 N HA 0.020 4.760 4.740 -0.000 0.000 0.250 103 N C 0.598 176.108 175.510 -0.001 0.000 1.236 103 N CA 0.070 53.120 53.050 -0.001 0.000 0.879 103 N CB 0.648 39.134 38.487 -0.001 0.000 1.088 103 N HN 0.588 nan 8.380 nan 0.000 0.450 104 D N 1.907 122.306 120.400 -0.001 0.000 2.123 104 D HA -0.142 4.498 4.640 -0.000 0.000 0.196 104 D C 1.249 177.548 176.300 -0.003 0.000 0.992 104 D CA 1.373 55.372 54.000 -0.001 0.000 0.833 104 D CB 0.226 41.026 40.800 -0.000 0.000 0.954 104 D HN 0.501 nan 8.370 nan 0.000 0.455 105 K N 0.644 121.042 120.400 -0.003 0.000 2.026 105 K HA -0.140 4.180 4.320 -0.000 0.000 0.208 105 K C 2.135 178.732 176.600 -0.006 0.000 1.048 105 K CA 0.889 57.173 56.287 -0.004 0.000 0.929 105 K CB -0.074 32.424 32.500 -0.004 0.000 0.713 105 K HN 0.114 nan 8.250 nan 0.000 0.439 106 E N 0.713 120.910 120.200 -0.005 0.000 2.110 106 E HA -0.217 4.133 4.350 -0.000 0.000 0.193 106 E C 2.177 178.773 176.600 -0.006 0.000 0.988 106 E CA 1.009 57.406 56.400 -0.005 0.000 0.804 106 E CB 0.125 29.823 29.700 -0.004 0.000 0.745 106 E HN 0.152 nan 8.360 nan 0.000 0.458 107 R N 0.268 120.765 120.500 -0.005 0.000 2.066 107 R HA -0.159 4.181 4.340 -0.000 0.000 0.232 107 R C 2.278 178.573 176.300 -0.009 0.000 1.131 107 R CA 1.717 57.813 56.100 -0.006 0.000 0.955 107 R CB -0.019 30.279 30.300 -0.003 0.000 0.851 107 R HN 0.213 nan 8.270 nan 0.000 0.432 108 Q N 0.261 120.056 119.800 -0.009 0.000 2.124 108 Q HA -0.174 4.165 4.340 -0.000 0.000 0.202 108 Q C 2.091 178.079 176.000 -0.020 0.000 0.977 108 Q CA 1.294 57.090 55.803 -0.013 0.000 0.850 108 Q CB -0.138 28.593 28.738 -0.010 0.000 0.901 108 Q HN 0.238 nan 8.270 nan 0.000 0.429 109 L N 0.647 121.860 121.223 -0.017 0.000 2.083 109 L HA -0.122 4.218 4.340 -0.000 0.000 0.209 109 L C 2.091 178.946 176.870 -0.025 0.000 1.083 109 L CA 2.034 56.861 54.840 -0.021 0.000 0.752 109 L CB -0.805 41.245 42.059 -0.015 0.000 0.899 109 L HN 0.123 nan 8.230 nan 0.000 0.433 110 A N -1.162 121.646 122.820 -0.020 0.000 1.902 110 A HA -0.123 4.197 4.320 -0.000 0.000 0.217 110 A C 2.249 179.816 177.584 -0.029 0.000 1.181 110 A CA 1.890 53.915 52.037 -0.020 0.000 0.623 110 A CB -1.046 17.947 19.000 -0.013 0.000 0.818 110 A HN 0.302 nan 8.150 nan 0.000 0.443 111 V N 0.063 119.959 119.914 -0.030 0.000 2.261 111 V HA -0.312 3.807 4.120 -0.000 0.000 0.246 111 V C 2.626 178.679 176.094 -0.068 0.000 1.047 111 V CA 2.389 64.667 62.300 -0.038 0.000 1.015 111 V CB -0.901 30.904 31.823 -0.029 0.000 0.642 111 V HN 0.547 nan 8.190 nan 0.000 0.446 112 R N 0.027 120.482 120.500 -0.074 0.000 2.096 112 R HA -0.190 4.150 4.340 -0.000 0.000 0.240 112 R C 2.670 178.896 176.300 -0.123 0.000 1.139 112 R CA 1.802 57.834 56.100 -0.113 0.000 0.952 112 R CB -0.718 29.532 30.300 -0.083 0.000 0.854 112 R HN 0.464 nan 8.270 nan 0.000 0.436 113 S N -0.017 115.638 115.700 -0.076 0.000 2.382 113 S HA -0.112 4.358 4.470 -0.000 0.000 0.228 113 S C 1.959 176.523 174.600 -0.060 0.000 1.027 113 S CA 1.161 59.326 58.200 -0.059 0.000 0.991 113 S CB -0.108 63.072 63.200 -0.033 0.000 0.823 113 S HN 0.472 nan 8.310 nan 0.000 0.469 114 A N 0.835 123.619 122.820 -0.059 0.000 1.968 114 A HA 0.116 4.436 4.320 -0.000 0.000 0.217 114 A C 2.014 179.556 177.584 -0.068 0.000 1.169 114 A CA 0.956 52.967 52.037 -0.043 0.000 0.638 114 A CB -0.591 18.391 19.000 -0.029 0.000 0.812 114 A HN 0.494 nan 8.150 nan 0.000 0.446 115 L N -0.227 120.907 121.223 -0.148 0.000 2.017 115 L HA -0.076 4.264 4.340 -0.000 0.000 0.208 115 L C 2.893 179.549 176.870 -0.357 0.000 1.073 115 L CA 1.960 56.622 54.840 -0.297 0.000 0.745 115 L CB -1.137 40.612 42.059 -0.515 0.000 0.894 115 L HN 0.387 nan 8.230 nan 0.000 0.432 116 A N -0.937 121.715 122.820 -0.280 0.000 1.933 116 A HA -0.141 4.179 4.320 -0.000 0.000 0.218 116 A C 2.384 179.979 177.584 0.018 0.000 1.175 116 A CA 1.660 53.631 52.037 -0.110 0.000 0.628 116 A CB -0.869 18.088 19.000 -0.071 0.000 0.814 116 A HN 0.439 nan 8.150 nan 0.000 0.444 117 A N -1.272 121.550 122.820 0.003 0.000 2.067 117 A HA -0.022 4.298 4.320 -0.000 0.000 0.219 117 A C 2.125 179.748 177.584 0.065 0.000 1.158 117 A CA 1.944 54.003 52.037 0.036 0.000 0.661 117 A CB -0.978 18.037 19.000 0.026 0.000 0.801 117 A HN 0.403 nan 8.150 nan 0.000 0.452 118 T N -0.171 114.437 114.554 0.090 0.000 2.962 118 T HA 0.104 4.454 4.350 -0.000 0.000 0.270 118 T C 1.765 176.559 174.700 0.157 0.000 1.088 118 T CA 1.150 63.331 62.100 0.135 0.000 1.127 118 T CB -0.151 68.871 68.868 0.257 0.000 0.883 118 T HN 0.544 nan 8.240 nan 0.000 0.493 119 A N 0.796 123.741 122.820 0.208 0.000 2.275 119 A HA 0.144 4.464 4.320 -0.000 0.000 0.212 119 A C 0.816 178.446 177.584 0.075 0.000 1.201 119 A CA -0.063 52.059 52.037 0.142 0.000 0.843 119 A CB 0.116 19.246 19.000 0.217 0.000 0.873 119 A HN 0.264 nan 8.150 nan 0.000 0.492 120 D N 0.394 120.840 120.400 0.076 0.000 2.485 120 D HA 0.524 5.164 4.640 -0.000 0.000 0.229 120 D C 1.223 177.573 176.300 0.084 0.000 1.101 120 D CA 0.379 54.420 54.000 0.068 0.000 0.906 120 D CB 1.062 41.901 40.800 0.065 0.000 1.019 120 D HN 0.099 nan 8.370 nan 0.000 0.516 121 A N 4.073 126.949 122.820 0.093 0.000 1.927 121 A HA -0.247 4.073 4.320 -0.000 0.000 0.220 121 A C 1.725 179.433 177.584 0.208 0.000 1.185 121 A CA 1.571 53.712 52.037 0.174 0.000 0.639 121 A CB -0.149 18.962 19.000 0.186 0.000 0.820 121 A HN 0.583 nan 8.150 nan 0.000 0.451 122 D N -0.293 120.182 120.400 0.125 0.000 2.117 122 D HA -0.109 4.531 4.640 -0.000 0.000 0.197 122 D C 2.017 178.379 176.300 0.103 0.000 0.987 122 D CA 1.064 55.121 54.000 0.096 0.000 0.829 122 D CB -0.273 40.562 40.800 0.060 0.000 0.961 122 D HN 0.464 nan 8.370 nan 0.000 0.460 123 L N 0.766 122.049 121.223 0.100 0.000 1.994 123 L HA -0.158 4.182 4.340 -0.000 0.000 0.208 123 L C 2.650 179.604 176.870 0.139 0.000 1.071 123 L CA 0.742 55.639 54.840 0.095 0.000 0.745 123 L CB -0.319 41.787 42.059 0.077 0.000 0.892 123 L HN -0.077 nan 8.230 nan 0.000 0.431 124 V N 0.104 120.122 119.914 0.173 0.000 2.380 124 V HA -0.347 3.773 4.120 -0.000 0.000 0.251 124 V C 2.646 178.973 176.094 0.389 0.000 1.063 124 V CA 1.961 64.407 62.300 0.245 0.000 1.055 124 V CB -0.891 31.010 31.823 0.130 0.000 0.657 124 V HN 0.534 nan 8.190 nan 0.000 0.455 125 A N -0.823 122.201 122.820 0.340 0.000 1.970 125 A HA -0.165 4.155 4.320 -0.000 0.000 0.216 125 A C 1.991 179.634 177.584 0.098 0.000 1.170 125 A CA 1.492 53.642 52.037 0.188 0.000 0.645 125 A CB -0.418 18.583 19.000 0.001 0.000 0.816 125 A HN 0.518 nan 8.150 nan 0.000 0.447 126 D N -0.527 119.929 120.400 0.093 0.000 2.178 126 D HA -0.113 4.527 4.640 -0.000 0.000 0.202 126 D C 2.004 178.332 176.300 0.046 0.000 0.974 126 D CA 0.879 54.910 54.000 0.051 0.000 0.841 126 D CB -0.252 40.575 40.800 0.046 0.000 0.953 126 D HN 0.491 nan 8.370 nan 0.000 0.478 127 R N -0.293 120.258 120.500 0.085 0.000 2.193 127 R HA -0.089 4.251 4.340 -0.000 0.000 0.229 127 R C 1.270 177.540 176.300 -0.051 0.000 1.110 127 R CA 1.492 57.620 56.100 0.048 0.000 0.988 127 R CB 0.144 30.526 30.300 0.138 0.000 0.871 127 R HN 0.285 nan 8.270 nan 0.000 0.458 128 G N -1.293 107.495 108.800 -0.020 0.000 2.380 128 G HA2 -0.206 3.754 3.960 -0.000 0.000 0.197 128 G HA3 -0.206 3.754 3.960 -0.000 0.000 0.197 128 G C -0.487 174.379 174.900 -0.056 0.000 1.001 128 G CA -0.015 45.035 45.100 -0.082 0.000 0.668 128 G HN 0.500 nan 8.290 nan 0.000 0.483 129 H N 1.879 121.015 119.070 0.111 0.000 3.038 129 H HA 0.420 4.976 4.556 -0.000 0.000 0.338 129 H C 0.060 175.509 175.328 0.203 0.000 1.041 129 H CA 0.698 56.852 56.048 0.177 0.000 1.394 129 H CB 0.622 30.525 29.762 0.236 0.000 1.357 129 H HN 0.108 nan 8.280 nan 0.000 0.600 130 E N 3.478 123.851 120.200 0.289 0.000 2.156 130 E HA 0.318 4.668 4.350 -0.000 0.000 0.279 130 E C -0.792 175.971 176.600 0.271 0.000 0.965 130 E CA -0.490 55.982 56.400 0.120 0.000 0.789 130 E CB 1.070 30.799 29.700 0.047 0.000 1.098 130 E HN 0.523 nan 8.360 nan 0.000 0.397 131 F N -0.940 119.020 119.950 0.017 0.000 2.746 131 F HA 0.349 4.876 4.527 -0.000 0.000 0.311 131 F C -0.672 175.130 175.800 0.004 0.000 1.135 131 F CA -0.950 57.052 58.000 0.004 0.000 0.954 131 F CB 1.154 40.146 39.000 -0.014 0.000 1.276 131 F HN 0.031 nan 8.300 nan 0.000 0.440 132 D N 2.099 122.584 120.400 0.142 0.000 3.035 132 D HA 0.159 4.799 4.640 -0.000 0.000 0.290 132 D C -0.355 176.024 176.300 0.132 0.000 1.360 132 D CA 0.032 54.068 54.000 0.059 0.000 0.862 132 D CB 0.735 41.558 40.800 0.037 0.000 1.078 132 D HN 0.580 nan 8.370 nan 0.000 0.487 133 R N 0.404 121.078 120.500 0.290 0.000 2.873 133 R HA 0.246 4.586 4.340 -0.000 0.000 0.264 133 R C -0.170 176.274 176.300 0.240 0.000 1.026 133 R CA -0.473 55.761 56.100 0.224 0.000 1.002 133 R CB 1.790 32.187 30.300 0.162 0.000 1.174 133 R HN -0.246 nan 8.270 nan 0.000 0.488 134 D N 0.719 121.203 120.400 0.140 0.000 2.525 134 D HA 0.029 4.669 4.640 -0.000 0.000 0.248 134 D C -0.416 175.941 176.300 0.094 0.000 1.000 134 D CA 0.685 54.758 54.000 0.120 0.000 0.923 134 D CB 0.470 41.316 40.800 0.077 0.000 1.101 134 D HN 0.507 nan 8.370 nan 0.000 0.493 135 E N 0.768 121.004 120.200 0.060 0.000 2.331 135 E HA 0.457 4.807 4.350 -0.000 0.000 0.272 135 E C -0.692 175.889 176.600 -0.032 0.000 1.036 135 E CA -0.256 56.158 56.400 0.024 0.000 0.864 135 E CB 2.668 32.394 29.700 0.044 0.000 1.035 135 E HN -0.234 nan 8.360 nan 0.000 0.408 136 V N 3.586 123.468 119.914 -0.053 0.000 3.023 136 V HA 0.312 4.431 4.120 -0.000 0.000 0.294 136 V C -2.392 173.655 176.094 -0.079 0.000 1.324 136 V CA -1.739 60.497 62.300 -0.108 0.000 0.979 136 V CB 2.510 34.237 31.823 -0.160 0.000 1.093 136 V HN 0.623 nan 8.190 nan 0.000 0.434 137 P HA 0.232 nan 4.420 nan 0.000 0.275 137 P C -0.752 176.500 177.300 -0.080 0.000 1.270 137 P CA -0.043 63.033 63.100 -0.040 0.000 0.791 137 P CB 0.858 32.670 31.700 0.187 0.000 1.089 138 V N 0.798 120.658 119.914 -0.090 0.000 2.383 138 V HA 0.152 4.272 4.120 -0.000 0.000 0.275 138 V C 0.500 176.576 176.094 -0.030 0.000 1.036 138 V CA -0.426 61.797 62.300 -0.128 0.000 0.889 138 V CB 1.243 32.918 31.823 -0.247 0.000 0.985 138 V HN 0.211 nan 8.190 nan 0.000 0.459 139 V N 6.099 126.027 119.914 0.024 0.000 2.483 139 V HA 0.593 4.713 4.120 -0.000 0.000 0.295 139 V C -0.069 176.089 176.094 0.107 0.000 1.035 139 V CA -0.420 61.917 62.300 0.062 0.000 0.896 139 V CB 1.847 33.682 31.823 0.021 0.000 0.986 139 V HN 0.597 nan 8.190 nan 0.000 0.447 140 V N 2.951 122.901 119.914 0.059 0.000 2.962 140 V HA 0.479 4.599 4.120 -0.000 0.000 0.313 140 V C 0.151 176.304 176.094 0.098 0.000 1.099 140 V CA -0.729 61.615 62.300 0.074 0.000 0.971 140 V CB 2.801 34.593 31.823 -0.051 0.000 1.028 140 V HN 1.018 nan 8.190 nan 0.000 0.430 141 S N 1.253 117.026 115.700 0.121 0.000 2.558 141 S HA 0.027 4.497 4.470 -0.000 0.000 0.288 141 S C 0.680 175.369 174.600 0.148 0.000 1.318 141 S CA -0.276 57.991 58.200 0.111 0.000 1.056 141 S CB 0.388 63.647 63.200 0.098 0.000 0.853 141 S HN 0.735 nan 8.310 nan 0.000 0.505 142 D N 1.306 121.779 120.400 0.122 0.000 2.357 142 D HA -0.117 4.523 4.640 -0.000 0.000 0.216 142 D C 0.760 177.144 176.300 0.140 0.000 0.973 142 D CA 0.940 55.021 54.000 0.135 0.000 0.912 142 D CB -0.259 40.597 40.800 0.093 0.000 0.900 142 D HN 0.630 nan 8.370 nan 0.000 0.501 143 D N -0.258 120.218 120.400 0.127 0.000 2.350 143 D HA -0.124 4.516 4.640 -0.000 0.000 0.216 143 D C 1.655 178.021 176.300 0.110 0.000 0.968 143 D CA 0.026 54.082 54.000 0.094 0.000 0.894 143 D CB -0.299 40.546 40.800 0.075 0.000 0.909 143 D HN 0.256 nan 8.370 nan 0.000 0.520 144 F N 2.140 122.113 119.950 0.038 0.000 2.161 144 F HA -0.158 4.369 4.527 -0.000 0.000 0.300 144 F C 2.011 177.820 175.800 0.015 0.000 1.089 144 F CA 1.293 59.314 58.000 0.035 0.000 1.282 144 F CB 0.093 39.131 39.000 0.064 0.000 1.010 144 F HN -0.114 nan 8.300 nan 0.000 0.485 145 E N -0.252 119.961 120.200 0.022 0.000 2.153 145 E HA -0.209 4.141 4.350 -0.000 0.000 0.194 145 E C 1.467 177.985 176.600 -0.138 0.000 0.988 145 E CA 1.252 57.611 56.400 -0.069 0.000 0.811 145 E CB -0.293 29.431 29.700 0.041 0.000 0.746 145 E HN 0.524 nan 8.360 nan 0.000 0.466 146 D N 0.495 120.836 120.400 -0.098 0.000 2.363 146 D HA 0.001 4.641 4.640 -0.000 0.000 0.220 146 D C 0.833 177.052 176.300 -0.136 0.000 0.994 146 D CA 0.285 54.231 54.000 -0.090 0.000 0.890 146 D CB 0.148 40.921 40.800 -0.044 0.000 0.906 146 D HN 0.135 nan 8.370 nan 0.000 0.530 147 L N 0.287 121.371 121.223 -0.232 0.000 2.482 147 L HA -0.022 4.318 4.340 -0.000 0.000 0.273 147 L C 1.504 178.245 176.870 -0.216 0.000 1.228 147 L CA -0.136 54.555 54.840 -0.248 0.000 0.827 147 L CB 1.171 42.985 42.059 -0.408 0.000 1.099 147 L HN -0.184 nan 8.230 nan 0.000 0.494 148 V N -1.085 118.730 119.914 -0.164 0.000 3.141 148 V HA 0.094 4.214 4.120 -0.000 0.000 0.225 148 V C 0.224 176.248 176.094 -0.118 0.000 1.352 148 V CA 0.113 62.335 62.300 -0.130 0.000 1.316 148 V CB 0.526 32.296 31.823 -0.089 0.000 1.126 148 V HN 0.564 nan 8.190 nan 0.000 0.493 149 K N 1.330 121.669 120.400 -0.101 0.000 2.276 149 K HA 0.332 4.652 4.320 -0.000 0.000 0.283 149 K C 1.070 177.616 176.600 -0.089 0.000 1.044 149 K CA 0.066 56.305 56.287 -0.080 0.000 0.944 149 K CB 1.285 33.751 32.500 -0.057 0.000 1.012 149 K HN 0.161 nan 8.250 nan 0.000 0.472 150 T N 2.354 116.862 114.554 -0.077 0.000 2.684 150 T HA -0.167 4.183 4.350 -0.000 0.000 0.267 150 T C 1.629 176.303 174.700 -0.043 0.000 1.036 150 T CA 1.466 63.523 62.100 -0.072 0.000 1.148 150 T CB 0.088 68.925 68.868 -0.051 0.000 0.863 150 T HN 0.494 nan 8.240 nan 0.000 0.436 151 Q N 0.681 120.463 119.800 -0.030 0.000 2.181 151 Q HA -0.142 4.198 4.340 -0.000 0.000 0.205 151 Q C 2.215 178.205 176.000 -0.017 0.000 0.980 151 Q CA 1.117 56.909 55.803 -0.018 0.000 0.862 151 Q CB -0.256 28.470 28.738 -0.020 0.000 0.905 151 Q HN 0.641 nan 8.270 nan 0.000 0.429 152 E N 0.121 120.304 120.200 -0.028 0.000 2.204 152 E HA -0.121 4.229 4.350 -0.000 0.000 0.195 152 E C 1.923 178.529 176.600 0.009 0.000 0.990 152 E CA 0.768 57.157 56.400 -0.019 0.000 0.821 152 E CB 0.234 29.910 29.700 -0.040 0.000 0.750 152 E HN 0.120 nan 8.360 nan 0.000 0.477 153 V N 0.144 120.059 119.914 0.002 0.000 2.719 153 V HA -0.155 3.965 4.120 -0.000 0.000 0.252 153 V C 2.143 178.304 176.094 0.112 0.000 1.065 153 V CA 0.753 63.100 62.300 0.078 0.000 1.086 153 V CB 0.086 31.909 31.823 -0.002 0.000 0.700 153 V HN 0.126 nan 8.190 nan 0.000 0.467 154 V N -0.091 119.860 119.914 0.062 0.000 2.261 154 V HA -0.250 3.870 4.120 -0.000 0.000 0.246 154 V C 2.599 178.695 176.094 0.003 0.000 1.047 154 V CA 2.410 64.743 62.300 0.055 0.000 1.015 154 V CB -0.768 31.051 31.823 -0.007 0.000 0.642 154 V HN 0.549 nan 8.190 nan 0.000 0.446 155 S N 0.113 115.809 115.700 -0.006 0.000 2.359 155 S HA -0.245 4.225 4.470 -0.000 0.000 0.223 155 S C 1.913 176.529 174.600 0.027 0.000 1.039 155 S CA 2.111 60.306 58.200 -0.009 0.000 1.042 155 S CB -0.551 62.651 63.200 0.002 0.000 0.915 155 S HN 0.448 nan 8.310 nan 0.000 0.439 156 L N 1.901 123.166 121.223 0.070 0.000 2.012 156 L HA -0.048 4.292 4.340 -0.000 0.000 0.210 156 L C 1.954 178.872 176.870 0.079 0.000 1.073 156 L CA 1.687 56.585 54.840 0.095 0.000 0.748 156 L CB -0.798 41.361 42.059 0.168 0.000 0.891 156 L HN 0.314 nan 8.230 nan 0.000 0.431 157 L N -0.782 120.510 121.223 0.115 0.000 2.083 157 L HA -0.187 4.153 4.340 -0.000 0.000 0.209 157 L C 2.508 179.441 176.870 0.105 0.000 1.083 157 L CA 1.413 56.329 54.840 0.127 0.000 0.752 157 L CB -0.654 41.545 42.059 0.234 0.000 0.899 157 L HN 0.384 nan 8.230 nan 0.000 0.433 158 E N 0.335 120.571 120.200 0.061 0.000 2.107 158 E HA -0.147 4.203 4.350 -0.000 0.000 0.191 158 E C 2.287 178.904 176.600 0.029 0.000 0.982 158 E CA 1.021 57.438 56.400 0.029 0.000 0.809 158 E CB -0.122 29.525 29.700 -0.087 0.000 0.756 158 E HN 0.479 nan 8.360 nan 0.000 0.459 159 A N 1.054 123.887 122.820 0.023 0.000 2.067 159 A HA -0.061 4.259 4.320 -0.000 0.000 0.219 159 A C 1.934 179.524 177.584 0.011 0.000 1.158 159 A CA 0.761 52.814 52.037 0.026 0.000 0.661 159 A CB -0.235 18.788 19.000 0.038 0.000 0.801 159 A HN 0.131 nan 8.150 nan 0.000 0.452 160 L N -0.387 120.827 121.223 -0.015 0.000 2.653 160 L HA 0.092 4.432 4.340 -0.000 0.000 0.231 160 L C -0.431 176.412 176.870 -0.044 0.000 1.153 160 L CA -0.138 54.646 54.840 -0.094 0.000 0.933 160 L CB -0.240 41.714 42.059 -0.176 0.000 1.175 160 L HN 0.306 nan 8.230 nan 0.000 0.473 161 D N 0.158 120.572 120.400 0.023 0.000 2.686 161 D HA -0.186 4.454 4.640 -0.000 0.000 0.235 161 D C 0.756 177.112 176.300 0.094 0.000 1.160 161 D CA 0.684 54.722 54.000 0.064 0.000 0.645 161 D CB -0.983 39.853 40.800 0.060 0.000 1.039 161 D HN 0.202 nan 8.370 nan 0.000 0.423 162 V N -0.646 119.321 119.914 0.090 0.000 3.411 162 V HA -0.025 4.095 4.120 -0.000 0.000 0.287 162 V C 1.631 177.794 176.094 0.115 0.000 1.543 162 V CA 0.478 62.827 62.300 0.082 0.000 1.028 162 V CB 0.390 32.188 31.823 -0.040 0.000 0.840 162 V HN 0.353 nan 8.190 nan 0.000 0.435 163 H N 0.992 120.098 119.070 0.059 0.000 2.521 163 H HA 0.073 4.629 4.556 -0.000 0.000 0.286 163 H C 1.973 177.345 175.328 0.074 0.000 1.034 163 H CA 1.621 57.710 56.048 0.069 0.000 1.278 163 H CB 0.263 30.060 29.762 0.059 0.000 1.386 163 H HN 0.460 nan 8.280 nan 0.000 0.567 164 A N 0.083 122.925 122.820 0.036 0.000 1.972 164 A HA -0.185 4.135 4.320 -0.000 0.000 0.219 164 A C 2.122 179.683 177.584 -0.038 0.000 1.169 164 A CA 1.776 53.810 52.037 -0.005 0.000 0.635 164 A CB -0.456 18.578 19.000 0.056 0.000 0.810 164 A HN 0.571 nan 8.150 nan 0.000 0.446 165 D N -0.227 120.181 120.400 0.013 0.000 2.178 165 D HA -0.070 4.570 4.640 -0.000 0.000 0.202 165 D C 1.657 177.946 176.300 -0.018 0.000 0.974 165 D CA 0.962 54.993 54.000 0.052 0.000 0.841 165 D CB -0.177 40.701 40.800 0.130 0.000 0.953 165 D HN 0.508 nan 8.370 nan 0.000 0.478 166 I N 0.193 120.690 120.570 -0.121 0.000 2.439 166 I HA -0.159 4.011 4.170 -0.000 0.000 0.251 166 I C 1.466 177.490 176.117 -0.155 0.000 1.139 166 I CA 0.690 61.908 61.300 -0.136 0.000 1.438 166 I CB -0.109 37.776 38.000 -0.191 0.000 1.085 166 I HN -0.072 nan 8.210 nan 0.000 0.427 167 D N 0.639 120.904 120.400 -0.224 0.000 2.178 167 D HA -0.165 4.475 4.640 -0.000 0.000 0.202 167 D C 2.185 178.456 176.300 -0.048 0.000 0.974 167 D CA 0.858 54.789 54.000 -0.114 0.000 0.841 167 D CB -0.169 40.582 40.800 -0.081 0.000 0.953 167 D HN 0.221 nan 8.370 nan 0.000 0.478 168 R N 0.526 121.002 120.500 -0.040 0.000 2.066 168 R HA -0.008 4.332 4.340 -0.000 0.000 0.232 168 R C 1.843 178.136 176.300 -0.011 0.000 1.131 168 R CA 1.330 57.420 56.100 -0.016 0.000 0.955 168 R CB -0.100 30.197 30.300 -0.005 0.000 0.851 168 R HN 0.067 nan 8.270 nan 0.000 0.432 169 A N 0.299 123.115 122.820 -0.008 0.000 2.209 169 A HA -0.083 4.237 4.320 -0.000 0.000 0.212 169 A C 0.745 178.330 177.584 0.001 0.000 1.158 169 A CA 0.826 52.865 52.037 0.002 0.000 0.742 169 A CB -0.153 18.857 19.000 0.017 0.000 0.790 169 A HN 0.374 nan 8.150 nan 0.000 0.472 170 D N 0.790 121.186 120.400 -0.007 0.000 3.085 170 D HA 0.200 4.840 4.640 -0.000 0.000 0.243 170 D C -0.425 175.877 176.300 0.003 0.000 1.232 170 D CA 0.227 54.225 54.000 -0.002 0.000 0.913 170 D CB -0.407 40.391 40.800 -0.002 0.000 1.108 170 D HN 0.466 nan 8.370 nan 0.000 0.468 171 E N 0.031 120.235 120.200 0.008 0.000 2.313 171 E HA 0.177 4.527 4.350 -0.000 0.000 0.280 171 E C -0.793 175.827 176.600 0.032 0.000 0.898 171 E CA -0.638 55.773 56.400 0.019 0.000 0.803 171 E CB 1.373 31.082 29.700 0.016 0.000 1.286 171 E HN 0.223 nan 8.360 nan 0.000 0.401 172 T N 0.145 114.730 114.554 0.052 0.000 2.928 172 T HA 0.463 4.813 4.350 -0.000 0.000 0.284 172 T C -0.091 174.691 174.700 0.136 0.000 1.008 172 T CA -0.895 61.265 62.100 0.101 0.000 1.057 172 T CB 1.960 70.897 68.868 0.115 0.000 1.018 172 T HN 0.252 nan 8.240 nan 0.000 0.493 173 K N 1.930 122.414 120.400 0.140 0.000 2.244 173 K HA 0.481 4.801 4.320 -0.000 0.000 0.260 173 K C -1.034 175.602 176.600 0.060 0.000 0.951 173 K CA -0.901 55.436 56.287 0.083 0.000 0.826 173 K CB 1.121 33.646 32.500 0.041 0.000 1.108 173 K HN 0.690 nan 8.250 nan 0.000 0.433 174 I N 5.413 125.968 120.570 -0.025 0.000 2.287 174 I HA 0.122 4.292 4.170 -0.000 0.000 0.290 174 I C 0.068 176.114 176.117 -0.118 0.000 1.069 174 I CA -0.559 60.630 61.300 -0.186 0.000 1.237 174 I CB 0.903 38.770 38.000 -0.221 0.000 1.418 174 I HN 0.506 nan 8.210 nan 0.000 0.481 175 K N 4.354 124.687 120.400 -0.111 0.000 2.494 175 K HA 0.287 4.607 4.320 -0.000 0.000 0.273 175 K C 0.270 176.828 176.600 -0.070 0.000 0.970 175 K CA -0.250 55.995 56.287 -0.070 0.000 0.963 175 K CB 0.471 32.937 32.500 -0.057 0.000 0.913 175 K HN 0.654 nan 8.250 nan 0.000 0.502 176 A N 1.342 124.133 122.820 -0.047 0.000 2.316 176 A HA 0.684 5.004 4.320 -0.000 0.000 0.284 176 A C 0.447 178.007 177.584 -0.039 0.000 1.115 176 A CA 0.375 52.387 52.037 -0.041 0.000 0.812 176 A CB 0.448 19.430 19.000 -0.030 0.000 1.064 176 A HN 0.817 nan 8.150 nan 0.000 0.489 177 G N 0.192 108.970 108.800 -0.038 0.000 2.525 177 G HA2 -0.081 3.879 3.960 -0.000 0.000 0.685 177 G HA3 -0.081 3.879 3.960 -0.000 0.000 0.685 177 G C -0.024 174.852 174.900 -0.039 0.000 1.290 177 G CA -0.035 45.044 45.100 -0.034 0.000 0.915 177 G HN 0.757 nan 8.290 nan 0.000 0.548 178 Q N 0.055 119.835 119.800 -0.034 0.000 2.373 178 Q HA 0.173 4.513 4.340 -0.000 0.000 0.206 178 Q C 2.390 178.367 176.000 -0.038 0.000 0.942 178 Q CA 0.707 56.489 55.803 -0.035 0.000 0.953 178 Q CB 0.092 28.812 28.738 -0.028 0.000 1.022 178 Q HN 0.904 nan 8.270 nan 0.000 0.502 179 G N 0.523 109.298 108.800 -0.042 0.000 2.450 179 G HA2 -0.302 3.658 3.960 -0.000 0.000 0.220 179 G HA3 -0.302 3.658 3.960 -0.000 0.000 0.220 179 G C 1.401 176.276 174.900 -0.042 0.000 1.130 179 G CA 1.024 46.100 45.100 -0.041 0.000 0.760 179 G HN 0.372 nan 8.290 nan 0.000 0.557 180 S N 0.909 116.576 115.700 -0.055 0.000 2.387 180 S HA -0.050 4.420 4.470 -0.000 0.000 0.230 180 S C 2.626 177.202 174.600 -0.041 0.000 1.035 180 S CA 1.714 59.876 58.200 -0.064 0.000 1.014 180 S CB -0.433 62.716 63.200 -0.085 0.000 0.836 180 S HN 0.584 nan 8.310 nan 0.000 0.466 181 A N 0.844 123.643 122.820 -0.035 0.000 2.121 181 A HA 0.084 4.404 4.320 -0.000 0.000 0.218 181 A C 1.977 179.549 177.584 -0.019 0.000 1.154 181 A CA 0.776 52.799 52.037 -0.024 0.000 0.679 181 A CB -0.262 18.724 19.000 -0.023 0.000 0.795 181 A HN 0.649 nan 8.150 nan 0.000 0.458 182 R N -1.631 118.855 120.500 -0.022 0.000 2.509 182 R HA 0.317 4.657 4.340 -0.000 0.000 0.300 182 R C 0.893 177.187 176.300 -0.011 0.000 0.985 182 R CA 0.425 56.514 56.100 -0.019 0.000 1.092 182 R CB 0.294 30.576 30.300 -0.030 0.000 1.237 182 R HN 0.559 nan 8.270 nan 0.000 0.546 183 G N 2.065 110.862 108.800 -0.005 0.000 2.131 183 G HA2 -0.283 3.677 3.960 -0.000 0.000 0.223 183 G HA3 -0.283 3.677 3.960 -0.000 0.000 0.223 183 G C 0.240 175.152 174.900 0.021 0.000 0.990 183 G CA -0.381 44.727 45.100 0.013 0.000 0.671 183 G HN 0.311 nan 8.290 nan 0.000 0.521 184 R N -0.058 120.442 120.500 0.000 0.000 2.989 184 R HA 0.313 4.653 4.340 -0.000 0.000 0.340 184 R C 1.446 177.729 176.300 -0.028 0.000 1.205 184 R CA -0.101 56.001 56.100 0.004 0.000 1.235 184 R CB 0.501 30.795 30.300 -0.009 0.000 1.394 184 R HN 0.311 nan 8.270 nan 0.000 0.598 185 K N 0.347 120.716 120.400 -0.053 0.000 2.062 185 K HA -0.016 4.304 4.320 -0.000 0.000 0.205 185 K C -0.185 176.223 176.600 -0.321 0.000 1.051 185 K CA 1.256 57.405 56.287 -0.231 0.000 0.941 185 K CB 0.269 32.553 32.500 -0.359 0.000 0.719 185 K HN 0.098 nan 8.250 nan 0.000 0.440 186 Y N -0.029 120.268 120.300 -0.005 0.000 2.534 186 Y HA 0.358 4.908 4.550 -0.000 0.000 0.329 186 Y C -0.021 175.877 175.900 -0.004 0.000 1.154 186 Y CA -0.984 57.114 58.100 -0.003 0.000 1.192 186 Y CB 1.467 39.926 38.460 -0.001 0.000 1.275 186 Y HN 0.021 nan 8.280 nan 0.000 0.491 187 R N 0.792 121.401 120.500 0.181 0.000 2.692 187 R HA 0.782 5.121 4.340 -0.000 0.000 0.269 187 R C -1.920 174.430 176.300 0.084 0.000 1.030 187 R CA -1.070 55.088 56.100 0.095 0.000 0.882 187 R CB 1.861 32.191 30.300 0.051 0.000 1.250 187 R HN 0.829 nan 8.270 nan 0.000 0.465 188 R N 0.620 121.150 120.500 0.051 0.000 2.663 188 R HA 0.555 4.895 4.340 -0.000 0.000 0.267 188 R C -2.845 173.467 176.300 0.019 0.000 1.038 188 R CA -1.929 54.192 56.100 0.036 0.000 0.886 188 R CB 1.291 31.610 30.300 0.033 0.000 1.249 188 R HN 0.535 nan 8.270 nan 0.000 0.463 189 P HA 0.069 nan 4.420 nan 0.000 0.267 189 P C -0.899 176.403 177.300 0.003 0.000 1.201 189 P CA -0.064 63.030 63.100 -0.010 0.000 0.775 189 P CB 0.611 32.299 31.700 -0.021 0.000 0.854 190 A N 1.896 124.713 122.820 -0.004 0.000 2.301 190 A HA 0.524 4.844 4.320 -0.000 0.000 0.298 190 A C 0.836 178.472 177.584 0.087 0.000 1.185 190 A CA 0.039 52.100 52.037 0.039 0.000 0.830 190 A CB 0.076 19.105 19.000 0.048 0.000 1.112 190 A HN 0.590 nan 8.150 nan 0.000 0.508 191 S N 3.097 118.865 115.700 0.113 0.000 3.884 191 S HA 0.599 5.069 4.470 -0.000 0.000 0.212 191 S C 0.321 174.970 174.600 0.083 0.000 1.037 191 S CA -0.491 57.802 58.200 0.155 0.000 1.611 191 S CB -0.532 62.725 63.200 0.094 0.000 0.898 191 S HN 0.567 nan 8.310 nan 0.000 0.672 192 I N 2.136 122.688 120.570 -0.030 0.000 2.529 192 I HA 0.274 4.444 4.170 -0.000 0.000 0.284 192 I C -0.630 175.299 176.117 -0.314 0.000 1.082 192 I CA -0.441 60.685 61.300 -0.290 0.000 1.406 192 I CB 0.764 38.469 38.000 -0.490 0.000 1.405 192 I HN 0.385 nan 8.210 nan 0.000 0.548 193 L N 7.872 128.834 121.223 -0.435 0.000 2.272 193 L HA 0.475 4.815 4.340 -0.000 0.000 0.289 193 L C -1.170 175.396 176.870 -0.506 0.000 1.032 193 L CA 0.189 54.847 54.840 -0.303 0.000 0.810 193 L CB 0.470 42.382 42.059 -0.245 0.000 1.205 193 L HN 0.208 nan 8.230 nan 0.000 0.422 194 F N 5.157 125.024 119.950 -0.139 0.000 2.385 194 F HA 0.487 5.014 4.527 -0.000 0.000 0.360 194 F C 0.061 175.768 175.800 -0.155 0.000 1.122 194 F CA -0.689 57.222 58.000 -0.149 0.000 1.090 194 F CB 1.484 40.490 39.000 0.010 0.000 1.150 194 F HN 0.111 nan 8.300 nan 0.000 0.472 195 V N 3.442 123.258 119.914 -0.164 0.000 2.311 195 V HA 0.372 4.492 4.120 -0.000 0.000 0.275 195 V C 0.249 176.356 176.094 0.022 0.000 1.022 195 V CA -0.626 61.585 62.300 -0.148 0.000 0.830 195 V CB 0.776 32.330 31.823 -0.448 0.000 1.012 195 V HN 0.913 nan 8.190 nan 0.000 0.452 196 T N 1.051 115.669 114.554 0.107 0.000 2.893 196 T HA 0.435 4.785 4.350 -0.000 0.000 0.281 196 T C 0.935 175.707 174.700 0.121 0.000 1.027 196 T CA 0.190 62.384 62.100 0.157 0.000 0.953 196 T CB 1.857 70.838 68.868 0.188 0.000 1.434 196 T HN 0.395 nan 8.240 nan 0.000 0.597 197 S N -1.445 114.323 115.700 0.113 0.000 2.741 197 S HA 0.133 4.603 4.470 -0.000 0.000 0.245 197 S C 1.052 175.692 174.600 0.066 0.000 1.083 197 S CA 0.082 58.336 58.200 0.090 0.000 0.873 197 S CB -0.228 63.026 63.200 0.091 0.000 0.814 197 S HN 0.656 nan 8.310 nan 0.000 0.476 198 D N 1.365 121.802 120.400 0.060 0.000 2.202 198 D HA 0.192 4.832 4.640 -0.000 0.000 0.214 198 D C 0.197 176.517 176.300 0.034 0.000 0.967 198 D CA 0.900 54.925 54.000 0.041 0.000 0.871 198 D CB 0.209 41.029 40.800 0.033 0.000 1.020 198 D HN 0.576 nan 8.370 nan 0.000 0.474 199 E N -0.018 120.202 120.200 0.033 0.000 2.383 199 E HA 0.422 4.772 4.350 -0.000 0.000 0.275 199 E C -2.763 173.856 176.600 0.031 0.000 0.918 199 E CA -2.016 54.398 56.400 0.023 0.000 0.764 199 E CB 2.389 32.093 29.700 0.006 0.000 1.252 199 E HN -0.199 nan 8.360 nan 0.000 0.449 200 P HA -0.044 nan 4.420 nan 0.000 0.269 200 P C -0.438 176.870 177.300 0.013 0.000 1.209 200 P CA -0.120 63.002 63.100 0.037 0.000 0.776 200 P CB 0.571 32.288 31.700 0.028 0.000 0.876 201 S N 1.674 117.391 115.700 0.028 0.000 2.465 201 S HA 0.016 4.486 4.470 -0.000 0.000 0.307 201 S C 1.106 175.642 174.600 -0.108 0.000 1.187 201 S CA 0.005 58.167 58.200 -0.062 0.000 1.141 201 S CB -0.932 62.242 63.200 -0.044 0.000 1.108 201 S HN 0.366 nan 8.310 nan 0.000 0.525 202 T N 4.978 119.466 114.554 -0.110 0.000 2.867 202 T HA -0.053 4.297 4.350 -0.000 0.000 0.268 202 T C 2.079 176.699 174.700 -0.133 0.000 1.057 202 T CA 1.248 63.289 62.100 -0.098 0.000 1.136 202 T CB -0.281 68.538 68.868 -0.081 0.000 0.874 202 T HN 0.757 nan 8.240 nan 0.000 0.466 203 A N 1.011 123.714 122.820 -0.195 0.000 1.968 203 A HA 0.364 4.684 4.320 -0.000 0.000 0.217 203 A C 2.455 179.898 177.584 -0.236 0.000 1.169 203 A CA 1.444 53.351 52.037 -0.217 0.000 0.638 203 A CB -0.609 18.215 19.000 -0.292 0.000 0.812 203 A HN 0.504 nan 8.150 nan 0.000 0.446 204 A N 0.332 122.964 122.820 -0.313 0.000 2.063 204 A HA 0.086 4.406 4.320 -0.000 0.000 0.211 204 A C 2.073 179.500 177.584 -0.263 0.000 1.177 204 A CA 0.795 52.569 52.037 -0.439 0.000 0.759 204 A CB -0.378 17.993 19.000 -1.048 0.000 0.857 204 A HN 0.628 nan 8.150 nan 0.000 0.468 205 R N 0.293 120.700 120.500 -0.155 0.000 2.133 205 R HA -0.213 4.126 4.340 -0.000 0.000 0.247 205 R C 1.348 177.634 176.300 -0.025 0.000 1.151 205 R CA 2.138 58.206 56.100 -0.053 0.000 0.971 205 R CB -0.735 29.544 30.300 -0.034 0.000 0.866 205 R HN 0.402 nan 8.270 nan 0.000 0.447 206 N N 0.129 118.804 118.700 -0.041 0.000 2.461 206 N HA 0.097 4.837 4.740 -0.000 0.000 0.188 206 N C -0.181 175.328 175.510 -0.001 0.000 1.134 206 N CA -0.035 53.003 53.050 -0.020 0.000 0.878 206 N CB 0.109 38.579 38.487 -0.028 0.000 0.972 206 N HN 0.170 nan 8.380 nan 0.000 0.456 207 L N 1.096 122.325 121.223 0.009 0.000 2.485 207 L HA 0.117 4.457 4.340 -0.000 0.000 0.275 207 L C 0.617 177.521 176.870 0.058 0.000 1.207 207 L CA -0.740 54.130 54.840 0.049 0.000 0.855 207 L CB 0.311 42.427 42.059 0.096 0.000 1.114 207 L HN 0.113 nan 8.230 nan 0.000 0.485 208 A N 3.026 125.873 122.820 0.045 0.000 2.580 208 A HA 0.308 4.628 4.320 -0.000 0.000 0.244 208 A C 1.380 178.993 177.584 0.048 0.000 1.045 208 A CA 0.577 52.632 52.037 0.031 0.000 0.761 208 A CB -0.495 18.514 19.000 0.014 0.000 0.962 208 A HN 1.187 nan 8.150 nan 0.000 0.512 209 G N 1.167 109.993 108.800 0.043 0.000 2.196 209 G HA2 0.064 4.024 3.960 -0.000 0.000 0.268 209 G HA3 0.064 4.024 3.960 -0.000 0.000 0.268 209 G C 0.653 175.603 174.900 0.083 0.000 0.975 209 G CA 0.830 45.962 45.100 0.054 0.000 0.648 209 G HN 2.255 nan 8.290 nan 0.000 0.538 210 A N -0.385 122.502 122.820 0.113 0.000 2.371 210 A HA 0.584 4.904 4.320 -0.000 0.000 0.257 210 A C 0.105 177.777 177.584 0.148 0.000 1.089 210 A CA 0.219 52.368 52.037 0.188 0.000 0.794 210 A CB 0.530 19.698 19.000 0.280 0.000 1.029 210 A HN 0.268 nan 8.150 nan 0.000 0.488 211 D N 0.055 120.559 120.400 0.172 0.000 2.738 211 D HA 0.495 5.135 4.640 -0.000 0.000 0.237 211 D C -0.907 175.496 176.300 0.173 0.000 1.123 211 D CA -0.001 54.069 54.000 0.117 0.000 0.856 211 D CB 2.189 43.023 40.800 0.057 0.000 1.552 211 D HN 0.525 nan 8.370 nan 0.000 0.480 212 V N -1.329 118.658 119.914 0.122 0.000 2.769 212 V HA 1.028 5.148 4.120 -0.000 0.000 0.312 212 V C -0.638 175.497 176.094 0.068 0.000 1.061 212 V CA -0.531 61.849 62.300 0.134 0.000 0.931 212 V CB 1.423 33.306 31.823 0.100 0.000 1.010 212 V HN 0.734 nan 8.190 nan 0.000 0.433 213 A N 2.157 125.011 122.820 0.058 0.000 2.581 213 A HA 0.890 5.210 4.320 -0.000 0.000 0.290 213 A C -0.466 177.138 177.584 0.034 0.000 1.119 213 A CA -0.543 51.510 52.037 0.027 0.000 0.670 213 A CB 1.682 20.679 19.000 -0.005 0.000 1.280 213 A HN 0.986 nan 8.150 nan 0.000 0.425 214 T N 0.631 115.205 114.554 0.033 0.000 2.829 214 T HA 0.536 4.886 4.350 -0.000 0.000 0.280 214 T C 1.360 176.091 174.700 0.052 0.000 0.999 214 T CA 0.388 62.516 62.100 0.047 0.000 0.983 214 T CB 1.493 70.387 68.868 0.044 0.000 0.968 214 T HN 1.488 nan 8.240 nan 0.000 0.446 215 A N 2.660 125.527 122.820 0.079 0.000 1.958 215 A HA -0.145 4.175 4.320 -0.000 0.000 0.221 215 A C 2.409 180.040 177.584 0.078 0.000 1.178 215 A CA 2.632 54.733 52.037 0.107 0.000 0.642 215 A CB -0.960 18.126 19.000 0.143 0.000 0.816 215 A HN 0.910 nan 8.150 nan 0.000 0.453 216 S N 0.121 115.856 115.700 0.059 0.000 2.423 216 S HA -0.137 4.333 4.470 -0.000 0.000 0.231 216 S C 1.294 175.915 174.600 0.034 0.000 1.014 216 S CA 1.284 59.510 58.200 0.044 0.000 0.965 216 S CB -0.299 62.924 63.200 0.038 0.000 0.785 216 S HN 0.863 nan 8.310 nan 0.000 0.495 217 E N 0.275 120.494 120.200 0.032 0.000 2.714 217 E HA 0.367 4.717 4.350 -0.000 0.000 0.219 217 E C -0.026 176.586 176.600 0.019 0.000 0.979 217 E CA -0.437 55.977 56.400 0.023 0.000 1.092 217 E CB 0.333 30.045 29.700 0.020 0.000 1.049 217 E HN 0.245 nan 8.360 nan 0.000 0.487 218 V N 2.976 122.903 119.914 0.021 0.000 2.599 218 V HA 0.048 4.167 4.120 -0.000 0.000 0.300 218 V C -0.476 175.621 176.094 0.006 0.000 1.034 218 V CA 0.170 62.475 62.300 0.009 0.000 1.115 218 V CB -0.050 31.774 31.823 0.002 0.000 0.934 218 V HN 0.552 nan 8.190 nan 0.000 0.485 219 N N 3.577 122.277 118.700 -0.000 0.000 2.741 219 N HA 0.432 5.172 4.740 -0.000 0.000 0.310 219 N C 0.676 176.183 175.510 -0.006 0.000 1.295 219 N CA -0.089 52.960 53.050 -0.001 0.000 0.893 219 N CB 0.669 39.157 38.487 0.002 0.000 1.247 219 N HN 0.419 nan 8.380 nan 0.000 0.596 220 T N -0.337 114.214 114.554 -0.005 0.000 2.720 220 T HA -0.146 4.204 4.350 -0.000 0.000 0.268 220 T C 1.138 175.837 174.700 -0.002 0.000 1.037 220 T CA 1.549 63.645 62.100 -0.006 0.000 1.144 220 T CB -0.397 68.468 68.868 -0.005 0.000 0.864 220 T HN 0.528 nan 8.240 nan 0.000 0.444 221 E N 0.791 120.992 120.200 0.001 0.000 2.118 221 E HA -0.169 4.181 4.350 -0.000 0.000 0.195 221 E C 2.034 178.636 176.600 0.004 0.000 0.992 221 E CA 1.086 57.489 56.400 0.005 0.000 0.804 221 E CB -0.156 29.549 29.700 0.007 0.000 0.741 221 E HN 0.481 nan 8.360 nan 0.000 0.458 222 D N 0.548 120.946 120.400 -0.003 0.000 2.087 222 D HA -0.151 4.489 4.640 -0.000 0.000 0.192 222 D C 1.931 178.217 176.300 -0.023 0.000 0.993 222 D CA 0.882 54.874 54.000 -0.014 0.000 0.828 222 D CB -0.108 40.678 40.800 -0.024 0.000 0.968 222 D HN 0.088 nan 8.370 nan 0.000 0.448 223 L N 0.135 121.344 121.223 -0.022 0.000 2.141 223 L HA 0.047 4.387 4.340 -0.000 0.000 0.209 223 L C 1.145 178.016 176.870 0.003 0.000 1.094 223 L CA 0.752 55.580 54.840 -0.019 0.000 0.763 223 L CB -1.029 41.022 42.059 -0.013 0.000 0.908 223 L HN -0.093 nan 8.230 nan 0.000 0.437 224 A N 0.520 123.345 122.820 0.010 0.000 3.159 224 A HA 0.512 4.832 4.320 -0.000 0.000 0.330 224 A C -2.406 175.192 177.584 0.023 0.000 1.032 224 A CA -1.063 50.988 52.037 0.024 0.000 0.841 224 A CB -0.056 18.954 19.000 0.017 0.000 1.093 224 A HN -0.058 nan 8.150 nan 0.000 0.478 225 P HA 0.154 nan 4.420 nan 0.000 0.264 225 P C 1.095 178.406 177.300 0.017 0.000 1.193 225 P CA 1.968 65.083 63.100 0.024 0.000 0.763 225 P CB 0.860 32.579 31.700 0.032 0.000 0.810 226 G N 2.894 111.701 108.800 0.012 0.000 2.189 226 G HA2 -0.209 3.751 3.960 -0.000 0.000 0.267 226 G HA3 -0.209 3.751 3.960 -0.000 0.000 0.267 226 G C 0.871 175.775 174.900 0.008 0.000 0.975 226 G CA 0.421 45.526 45.100 0.008 0.000 0.644 226 G HN 1.055 nan 8.290 nan 0.000 0.537 227 G N -1.418 107.388 108.800 0.010 0.000 2.176 227 G HA2 0.203 4.163 3.960 -0.000 0.000 0.253 227 G HA3 0.203 4.163 3.960 -0.000 0.000 0.253 227 G C 0.682 175.590 174.900 0.012 0.000 0.979 227 G CA 1.183 46.289 45.100 0.009 0.000 0.641 227 G HN 2.311 nan 8.290 nan 0.000 0.530 228 A N 1.263 124.093 122.820 0.016 0.000 2.302 228 A HA 0.725 5.045 4.320 -0.000 0.000 0.295 228 A C -1.734 175.871 177.584 0.036 0.000 1.235 228 A CA -1.071 50.979 52.037 0.021 0.000 0.876 228 A CB 0.606 19.615 19.000 0.016 0.000 1.133 228 A HN 0.178 nan 8.150 nan 0.000 0.533 229 P HA 0.422 nan 4.420 nan 0.000 0.274 229 P C 0.615 177.954 177.300 0.065 0.000 1.231 229 P CA 0.954 64.078 63.100 0.040 0.000 0.790 229 P CB 0.845 32.561 31.700 0.027 0.000 0.951 230 G N 0.531 109.369 108.800 0.064 0.000 2.526 230 G HA2 -0.186 3.774 3.960 -0.000 0.000 0.225 230 G HA3 -0.186 3.774 3.960 -0.000 0.000 0.225 230 G C -0.215 174.745 174.900 0.101 0.000 1.120 230 G CA -0.698 44.450 45.100 0.080 0.000 0.904 230 G HN 0.670 nan 8.290 nan 0.000 0.498 231 R N 0.083 120.602 120.500 0.031 0.000 2.357 231 R HA 0.526 4.866 4.340 -0.000 0.000 0.296 231 R C 0.620 176.670 176.300 -0.416 0.000 1.052 231 R CA -0.983 55.061 56.100 -0.093 0.000 0.988 231 R CB 0.453 30.734 30.300 -0.031 0.000 1.025 231 R HN 0.422 nan 8.270 nan 0.000 0.469 232 L N 4.744 125.368 121.223 -0.997 0.000 2.638 232 L HA 0.112 4.452 4.340 -0.000 0.000 0.273 232 L C -0.891 175.650 176.870 -0.548 0.000 1.147 232 L CA 1.156 55.543 54.840 -0.755 0.000 0.941 232 L CB 0.368 41.918 42.059 -0.849 0.000 1.251 232 L HN 0.642 nan 8.230 nan 0.000 0.479 233 T N 3.836 118.152 114.554 -0.397 0.000 2.949 233 T HA 0.655 5.005 4.350 -0.000 0.000 0.287 233 T C -0.804 173.665 174.700 -0.384 0.000 1.034 233 T CA -0.473 61.385 62.100 -0.404 0.000 1.018 233 T CB 2.058 70.754 68.868 -0.287 0.000 1.135 233 T HN 0.493 nan 8.240 nan 0.000 0.532 234 V N 2.159 121.770 119.914 -0.504 0.000 2.567 234 V HA 0.665 4.785 4.120 -0.000 0.000 0.298 234 V C -1.778 174.123 176.094 -0.321 0.000 1.047 234 V CA -0.751 61.328 62.300 -0.369 0.000 0.880 234 V CB 0.243 31.750 31.823 -0.527 0.000 1.009 234 V HN 0.730 nan 8.190 nan 0.000 0.429 235 F N 3.114 122.966 119.950 -0.163 0.000 2.410 235 F HA 0.725 5.252 4.527 0.000 0.000 0.324 235 F C 0.964 176.720 175.800 -0.073 0.000 1.093 235 F CA -0.394 57.560 58.000 -0.076 0.000 1.028 235 F CB 1.818 40.802 39.000 -0.026 0.000 1.309 235 F HN 0.448 nan 8.300 nan 0.000 0.499 236 T N 0.116 114.803 114.554 0.222 0.000 2.855 236 T HA 0.191 4.541 4.350 -0.000 0.000 0.281 236 T C 0.832 175.620 174.700 0.146 0.000 1.007 236 T CA -0.393 61.800 62.100 0.154 0.000 1.009 236 T CB 1.382 70.357 68.868 0.178 0.000 0.983 236 T HN 0.688 nan 8.240 nan 0.000 0.455 237 E N 2.645 122.907 120.200 0.103 0.000 2.119 237 E HA -0.215 4.135 4.350 -0.000 0.000 0.221 237 E C 1.936 178.576 176.600 0.066 0.000 1.062 237 E CA 2.781 59.221 56.400 0.066 0.000 0.894 237 E CB -0.444 29.291 29.700 0.059 0.000 0.785 237 E HN 0.580 nan 8.360 nan 0.000 0.472 238 S N -0.171 115.577 115.700 0.081 0.000 2.383 238 S HA -0.066 4.404 4.470 -0.000 0.000 0.227 238 S C 1.976 176.637 174.600 0.102 0.000 1.026 238 S CA 0.864 59.110 58.200 0.077 0.000 0.981 238 S CB -0.466 62.779 63.200 0.074 0.000 0.818 238 S HN 0.548 nan 8.310 nan 0.000 0.472 239 A N 1.866 124.773 122.820 0.145 0.000 1.883 239 A HA -0.046 4.274 4.320 -0.000 0.000 0.217 239 A C 2.098 179.825 177.584 0.238 0.000 1.186 239 A CA 1.244 53.405 52.037 0.207 0.000 0.624 239 A CB -0.922 18.235 19.000 0.262 0.000 0.822 239 A HN 0.448 nan 8.150 nan 0.000 0.444 240 L N -0.821 120.518 121.223 0.193 0.000 2.013 240 L HA -0.272 4.068 4.340 -0.000 0.000 0.212 240 L C 2.918 179.798 176.870 0.018 0.000 1.073 240 L CA 1.708 56.546 54.840 -0.003 0.000 0.753 240 L CB -0.414 41.557 42.059 -0.147 0.000 0.890 240 L HN 0.463 nan 8.230 nan 0.000 0.432 241 A N -0.697 122.141 122.820 0.031 0.000 1.897 241 A HA -0.262 4.058 4.320 -0.000 0.000 0.215 241 A C 2.157 179.773 177.584 0.054 0.000 1.181 241 A CA 1.596 53.651 52.037 0.030 0.000 0.620 241 A CB -0.509 18.504 19.000 0.021 0.000 0.821 241 A HN 0.591 nan 8.150 nan 0.000 0.443 242 E N -0.373 119.871 120.200 0.072 0.000 2.150 242 E HA -0.108 4.242 4.350 -0.000 0.000 0.193 242 E C 1.656 178.305 176.600 0.082 0.000 0.985 242 E CA 1.151 57.594 56.400 0.072 0.000 0.814 242 E CB -0.116 29.631 29.700 0.078 0.000 0.752 242 E HN 0.239 nan 8.360 nan 0.000 0.466 243 V N 0.767 120.751 119.914 0.117 0.000 2.626 243 V HA -0.171 3.949 4.120 -0.000 0.000 0.252 243 V C 2.251 178.390 176.094 0.075 0.000 1.067 243 V CA 1.441 63.816 62.300 0.124 0.000 1.081 243 V CB -0.388 31.576 31.823 0.234 0.000 0.686 243 V HN 0.490 nan 8.190 nan 0.000 0.468 244 A N -0.413 122.456 122.820 0.081 0.000 1.986 244 A HA -0.236 4.084 4.320 -0.000 0.000 0.220 244 A C 1.803 179.405 177.584 0.031 0.000 1.171 244 A CA 1.835 53.911 52.037 0.064 0.000 0.640 244 A CB -0.333 18.704 19.000 0.061 0.000 0.811 244 A HN 0.684 nan 8.150 nan 0.000 0.451 245 E N -0.395 119.822 120.200 0.029 0.000 2.423 245 E HA 0.095 4.445 4.350 -0.000 0.000 0.198 245 E C 0.125 176.732 176.600 0.012 0.000 1.038 245 E CA -0.494 55.916 56.400 0.017 0.000 1.011 245 E CB 0.349 30.061 29.700 0.019 0.000 1.118 245 E HN 0.331 nan 8.360 nan 0.000 0.451 246 R N 0.000 120.504 120.500 0.006 0.000 2.786 246 R HA 0.000 4.340 4.340 -0.000 0.000 0.208 246 R CA 0.000 56.100 56.100 0.001 0.000 0.921 246 R CB 0.000 30.299 30.300 -0.002 0.000 0.687 246 R HN 0.000 nan 8.270 nan 0.000 0.535