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 3ccq_1_C DATA FIRST_RESID 1 DATA SEQUENCE MQATIYDLDG NTDGEVDLPD VFETPVRSDL IGKAVRAAQA NRKQDYGSDE DATA SEQUENCE YAGLRTPAES FGSGRGQAHV PKQDGRARRV PQAVKGRSAH PPKTEKDRSL DATA SEQUENCE DLNDKERQLA VRSALAATAD ADLVADRGHE FDRDEVPVVV SDDFEDLVKT DATA SEQUENCE QEVVSLLEAL DVHADIDRAD ETKIKAGQGS ARGRKYRRPA SILFVTSDEP DATA SEQUENCE STAARNLAGA DVATASEVNT EDLAPGGAPG RLTVFTESAL AEVAER VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.263 176.300 -0.062 0.000 1.140 1 M CA 0.000 55.276 55.300 -0.040 0.000 0.988 1 M CB 0.000 32.576 32.600 -0.040 0.000 1.302 2 Q N 0.882 120.642 119.800 -0.066 0.000 2.365 2 Q HA 0.861 5.201 4.340 -0.000 0.000 0.269 2 Q C -1.386 174.557 176.000 -0.095 0.000 1.061 2 Q CA -0.721 55.035 55.803 -0.077 0.000 0.816 2 Q CB 2.037 30.741 28.738 -0.057 0.000 1.325 2 Q HN 0.678 nan 8.270 nan 0.000 0.446 3 A N 1.557 124.308 122.820 -0.115 0.000 2.319 3 A HA 0.679 4.999 4.320 -0.000 0.000 0.310 3 A C -0.600 176.934 177.584 -0.083 0.000 1.152 3 A CA -0.793 51.174 52.037 -0.116 0.000 0.783 3 A CB 0.950 19.830 19.000 -0.199 0.000 1.184 3 A HN 0.685 nan 8.150 nan 0.000 0.474 4 T N 3.725 118.252 114.554 -0.045 0.000 2.779 4 T HA 0.327 4.677 4.350 -0.000 0.000 0.296 4 T C 0.425 175.053 174.700 -0.121 0.000 0.938 4 T CA 0.441 62.477 62.100 -0.106 0.000 1.119 4 T CB -0.201 68.596 68.868 -0.119 0.000 0.891 4 T HN 0.437 nan 8.240 nan 0.000 0.526 5 I N 3.222 123.679 120.570 -0.188 0.000 2.519 5 I HA 0.283 4.453 4.170 -0.000 0.000 0.287 5 I C -0.512 175.433 176.117 -0.287 0.000 1.047 5 I CA -0.549 60.683 61.300 -0.113 0.000 1.381 5 I CB 0.638 38.595 38.000 -0.072 0.000 1.417 5 I HN 0.574 nan 8.210 nan 0.000 0.540 6 Y N 3.015 123.308 120.300 -0.012 0.000 2.409 6 Y HA 0.221 4.771 4.550 -0.000 0.000 0.343 6 Y C 0.108 176.019 175.900 0.019 0.000 0.973 6 Y CA -1.169 56.932 58.100 0.001 0.000 1.064 6 Y CB 1.235 39.693 38.460 -0.003 0.000 1.207 6 Y HN 0.563 nan 8.280 nan 0.000 0.452 7 D N 1.201 121.688 120.400 0.145 0.000 2.411 7 D HA 0.063 4.703 4.640 -0.000 0.000 0.251 7 D C 0.651 177.037 176.300 0.144 0.000 1.201 7 D CA -0.439 53.630 54.000 0.114 0.000 0.996 7 D CB 0.804 41.645 40.800 0.070 0.000 1.101 7 D HN 0.588 nan 8.370 nan 0.000 0.504 8 L N -0.350 120.949 121.223 0.127 0.000 2.749 8 L HA -0.036 4.304 4.340 -0.000 0.000 0.245 8 L C 0.659 177.594 176.870 0.108 0.000 1.156 8 L CA 0.717 55.638 54.840 0.136 0.000 0.890 8 L CB -0.444 41.687 42.059 0.120 0.000 1.036 8 L HN 0.338 nan 8.230 nan 0.000 0.441 9 D N -0.498 119.964 120.400 0.103 0.000 2.449 9 D HA 0.117 4.757 4.640 -0.000 0.000 0.210 9 D C 1.509 177.869 176.300 0.100 0.000 1.094 9 D CA 0.950 55.001 54.000 0.084 0.000 0.846 9 D CB 1.272 42.111 40.800 0.066 0.000 1.003 9 D HN 0.302 nan 8.370 nan 0.000 0.504 10 G N 1.647 110.536 108.800 0.148 0.000 2.141 10 G HA2 -0.207 3.753 3.960 -0.000 0.000 0.231 10 G HA3 -0.207 3.753 3.960 -0.000 0.000 0.231 10 G C 0.033 175.115 174.900 0.303 0.000 0.984 10 G CA -0.438 44.775 45.100 0.189 0.000 0.660 10 G HN 0.132 nan 8.290 nan 0.000 0.525 11 N N 1.247 120.079 118.700 0.220 0.000 2.443 11 N HA 0.520 5.260 4.740 -0.000 0.000 0.295 11 N C 0.563 176.075 175.510 0.003 0.000 1.076 11 N CA 0.387 53.514 53.050 0.128 0.000 0.919 11 N CB 1.292 39.814 38.487 0.059 0.000 1.176 11 N HN 0.471 nan 8.380 nan 0.000 0.487 12 T N -2.188 112.273 114.554 -0.155 0.000 2.902 12 T HA 0.049 4.399 4.350 -0.000 0.000 0.301 12 T C 0.100 174.667 174.700 -0.220 0.000 1.012 12 T CA -0.237 61.621 62.100 -0.402 0.000 1.151 12 T CB 0.369 69.043 68.868 -0.323 0.000 0.946 12 T HN 0.430 nan 8.240 nan 0.000 0.542 13 D N 1.821 122.082 120.400 -0.232 0.000 2.963 13 D HA 0.486 5.126 4.640 -0.000 0.000 0.361 13 D C 0.849 177.082 176.300 -0.113 0.000 1.317 13 D CA 0.712 54.640 54.000 -0.119 0.000 0.832 13 D CB -0.465 40.297 40.800 -0.064 0.000 1.135 13 D HN 1.160 nan 8.370 nan 0.000 0.476 14 G N 1.128 109.849 108.800 -0.131 0.000 2.482 14 G HA2 0.009 3.969 3.960 -0.000 0.000 0.214 14 G HA3 0.009 3.969 3.960 -0.000 0.000 0.214 14 G C -0.916 173.910 174.900 -0.123 0.000 1.271 14 G CA -0.198 44.840 45.100 -0.103 0.000 0.944 14 G HN 0.569 nan 8.290 nan 0.000 0.568 15 E N -2.532 117.613 120.200 -0.091 0.000 2.393 15 E HA 0.547 4.897 4.350 -0.000 0.000 0.282 15 E C -1.098 175.460 176.600 -0.071 0.000 1.096 15 E CA -0.942 55.404 56.400 -0.091 0.000 0.866 15 E CB 1.272 30.916 29.700 -0.093 0.000 1.232 15 E HN 1.327 nan 8.360 nan 0.000 0.431 16 V N -0.024 119.844 119.914 -0.076 0.000 3.126 16 V HA 0.416 4.536 4.120 -0.000 0.000 0.314 16 V C -0.732 175.312 176.094 -0.083 0.000 1.138 16 V CA -1.160 61.099 62.300 -0.070 0.000 1.034 16 V CB 1.851 33.635 31.823 -0.066 0.000 1.075 16 V HN 0.716 nan 8.190 nan 0.000 0.442 17 D N 2.038 122.396 120.400 -0.070 0.000 2.371 17 D HA 0.296 4.936 4.640 -0.000 0.000 0.256 17 D C -0.235 176.001 176.300 -0.106 0.000 1.193 17 D CA 0.021 53.978 54.000 -0.072 0.000 0.881 17 D CB 1.208 41.981 40.800 -0.045 0.000 1.143 17 D HN 0.429 nan 8.370 nan 0.000 0.473 18 L N 6.039 127.178 121.223 -0.140 0.000 2.418 18 L HA 0.219 4.559 4.340 -0.000 0.000 0.274 18 L C -2.057 174.751 176.870 -0.105 0.000 1.135 18 L CA -1.037 53.663 54.840 -0.233 0.000 0.870 18 L CB 0.192 42.089 42.059 -0.270 0.000 1.154 18 L HN 0.199 nan 8.230 nan 0.000 0.462 19 P HA -0.002 nan 4.420 nan 0.000 0.269 19 P C -0.195 177.197 177.300 0.154 0.000 1.217 19 P CA -0.119 63.034 63.100 0.087 0.000 0.783 19 P CB 0.626 32.409 31.700 0.139 0.000 0.898 20 D N 0.549 121.001 120.400 0.087 0.000 2.190 20 D HA -0.138 4.502 4.640 -0.000 0.000 0.200 20 D C 1.768 178.105 176.300 0.061 0.000 0.992 20 D CA 1.366 55.404 54.000 0.063 0.000 0.854 20 D CB -0.609 40.209 40.800 0.030 0.000 0.936 20 D HN 0.253 nan 8.370 nan 0.000 0.462 21 V N -1.254 118.686 119.914 0.043 0.000 2.469 21 V HA -0.223 3.897 4.120 -0.000 0.000 0.251 21 V C 1.968 177.981 176.094 -0.134 0.000 1.064 21 V CA 1.253 63.506 62.300 -0.079 0.000 1.066 21 V CB -1.323 30.388 31.823 -0.187 0.000 0.667 21 V HN -0.025 nan 8.190 nan 0.000 0.461 22 F N 1.157 121.073 119.950 -0.056 0.000 2.722 22 F HA 0.118 4.645 4.527 -0.000 0.000 0.298 22 F C 2.165 177.943 175.800 -0.037 0.000 1.175 22 F CA 1.142 59.107 58.000 -0.057 0.000 1.462 22 F CB -0.520 38.423 39.000 -0.096 0.000 1.111 22 F HN 0.289 nan 8.300 nan 0.000 0.592 23 E N -1.283 118.972 120.200 0.091 0.000 2.526 23 E HA 0.065 4.415 4.350 -0.000 0.000 0.208 23 E C 0.427 177.037 176.600 0.018 0.000 0.997 23 E CA -0.033 56.400 56.400 0.054 0.000 0.961 23 E CB 0.364 30.092 29.700 0.045 0.000 1.030 23 E HN 0.050 nan 8.360 nan 0.000 0.483 24 T N 4.571 119.119 114.554 -0.009 0.000 2.908 24 T HA 0.035 4.385 4.350 -0.000 0.000 0.301 24 T C -2.263 172.429 174.700 -0.014 0.000 1.019 24 T CA -0.830 61.256 62.100 -0.023 0.000 1.152 24 T CB 0.450 69.286 68.868 -0.053 0.000 0.966 24 T HN 0.047 nan 8.240 nan 0.000 0.540 25 P HA 0.061 nan 4.420 nan 0.000 0.262 25 P C -0.170 177.127 177.300 -0.005 0.000 1.199 25 P CA -0.241 62.858 63.100 -0.002 0.000 0.763 25 P CB 0.264 31.964 31.700 -0.001 0.000 0.790 26 V N 5.353 125.267 119.914 0.000 0.000 2.557 26 V HA -0.056 4.064 4.120 -0.000 0.000 0.301 26 V C 1.316 177.410 176.094 -0.000 0.000 1.026 26 V CA 0.825 63.125 62.300 0.000 0.000 1.137 26 V CB -0.584 31.245 31.823 0.010 0.000 0.917 26 V HN 0.524 nan 8.190 nan 0.000 0.484 27 R N 3.427 123.925 120.500 -0.004 0.000 2.564 27 R HA 0.261 4.601 4.340 -0.000 0.000 0.282 27 R C 1.336 177.635 176.300 -0.001 0.000 1.573 27 R CA 0.429 56.528 56.100 -0.003 0.000 1.588 27 R CB 0.567 30.863 30.300 -0.006 0.000 1.154 27 R HN 0.859 nan 8.270 nan 0.000 0.606 28 S N 0.865 116.566 115.700 0.003 0.000 2.387 28 S HA -0.251 4.219 4.470 -0.000 0.000 0.230 28 S C 1.476 176.078 174.600 0.003 0.000 1.035 28 S CA 1.612 59.815 58.200 0.004 0.000 1.014 28 S CB -0.241 62.964 63.200 0.008 0.000 0.836 28 S HN 0.694 nan 8.310 nan 0.000 0.466 29 D N 1.867 122.268 120.400 0.002 0.000 2.144 29 D HA -0.112 4.527 4.640 -0.000 0.000 0.200 29 D C 2.071 178.370 176.300 -0.000 0.000 0.978 29 D CA 0.934 54.935 54.000 0.001 0.000 0.833 29 D CB -0.515 40.286 40.800 0.001 0.000 0.961 29 D HN 0.498 nan 8.370 nan 0.000 0.470 30 L N 0.093 121.315 121.223 -0.002 0.000 2.095 30 L HA 0.005 4.345 4.340 -0.000 0.000 0.204 30 L C 2.871 179.739 176.870 -0.004 0.000 1.080 30 L CA 0.453 55.290 54.840 -0.004 0.000 0.759 30 L CB -0.248 41.807 42.059 -0.006 0.000 0.914 30 L HN -0.053 nan 8.230 nan 0.000 0.439 31 I N 0.090 120.657 120.570 -0.004 0.000 2.208 31 I HA -0.237 3.933 4.170 -0.000 0.000 0.245 31 I C 2.605 178.722 176.117 -0.001 0.000 1.097 31 I CA 1.566 62.864 61.300 -0.004 0.000 1.363 31 I CB -0.820 37.179 38.000 -0.002 0.000 1.051 31 I HN 0.279 nan 8.210 nan 0.000 0.413 32 G N 0.618 109.419 108.800 0.001 0.000 2.422 32 G HA2 -0.286 3.674 3.960 -0.000 0.000 0.218 32 G HA3 -0.286 3.674 3.960 -0.000 0.000 0.218 32 G C 1.705 176.606 174.900 0.002 0.000 1.146 32 G CA 0.785 45.886 45.100 0.002 0.000 0.769 32 G HN 0.319 nan 8.290 nan 0.000 0.547 33 K N 0.517 120.917 120.400 0.001 0.000 2.057 33 K HA 0.047 4.367 4.320 -0.000 0.000 0.207 33 K C 2.750 179.350 176.600 0.001 0.000 1.049 33 K CA 1.255 57.542 56.287 0.001 0.000 0.931 33 K CB -0.282 32.218 32.500 -0.000 0.000 0.714 33 K HN 0.211 nan 8.250 nan 0.000 0.440 34 A N 0.412 123.232 122.820 -0.000 0.000 1.930 34 A HA -0.071 4.249 4.320 -0.000 0.000 0.217 34 A C 2.167 179.752 177.584 0.001 0.000 1.175 34 A CA 1.384 53.420 52.037 -0.001 0.000 0.627 34 A CB -0.392 18.606 19.000 -0.003 0.000 0.815 34 A HN 0.171 nan 8.150 nan 0.000 0.443 35 V N -0.242 119.673 119.914 0.002 0.000 2.379 35 V HA -0.187 3.933 4.120 -0.000 0.000 0.245 35 V C 2.578 178.675 176.094 0.005 0.000 1.044 35 V CA 2.031 64.334 62.300 0.004 0.000 1.036 35 V CB -0.764 31.061 31.823 0.004 0.000 0.664 35 V HN 0.614 nan 8.190 nan 0.000 0.453 36 R N 0.135 120.638 120.500 0.005 0.000 2.105 36 R HA -0.177 4.163 4.340 -0.000 0.000 0.239 36 R C 2.279 178.583 176.300 0.007 0.000 1.135 36 R CA 1.653 57.756 56.100 0.006 0.000 0.967 36 R CB -0.372 29.931 30.300 0.005 0.000 0.861 36 R HN 0.515 nan 8.270 nan 0.000 0.442 37 A N 0.442 123.265 122.820 0.005 0.000 1.873 37 A HA -0.054 4.266 4.320 -0.000 0.000 0.215 37 A C 2.299 179.887 177.584 0.007 0.000 1.186 37 A CA 1.505 53.545 52.037 0.006 0.000 0.616 37 A CB -0.674 18.328 19.000 0.004 0.000 0.823 37 A HN 0.491 nan 8.150 nan 0.000 0.442 38 A N -0.722 122.102 122.820 0.006 0.000 1.969 38 A HA -0.182 4.138 4.320 -0.000 0.000 0.218 38 A C 2.107 179.696 177.584 0.009 0.000 1.169 38 A CA 1.615 53.656 52.037 0.007 0.000 0.635 38 A CB -0.494 18.509 19.000 0.006 0.000 0.810 38 A HN 0.662 nan 8.150 nan 0.000 0.445 39 Q N -0.783 119.022 119.800 0.009 0.000 2.083 39 Q HA -0.016 4.324 4.340 -0.000 0.000 0.198 39 Q C 2.374 178.382 176.000 0.014 0.000 0.969 39 Q CA 1.255 57.064 55.803 0.010 0.000 0.838 39 Q CB -0.308 28.436 28.738 0.009 0.000 0.900 39 Q HN 0.673 nan 8.270 nan 0.000 0.436 40 A N 1.255 124.083 122.820 0.015 0.000 1.968 40 A HA -0.129 4.191 4.320 -0.000 0.000 0.217 40 A C 1.631 179.228 177.584 0.021 0.000 1.169 40 A CA 1.019 53.067 52.037 0.020 0.000 0.638 40 A CB -0.267 18.744 19.000 0.019 0.000 0.812 40 A HN 0.254 nan 8.150 nan 0.000 0.446 41 N N 0.292 119.002 118.700 0.016 0.000 2.443 41 N HA -0.135 4.605 4.740 -0.000 0.000 0.184 41 N C 1.452 176.972 175.510 0.017 0.000 1.037 41 N CA 1.409 54.468 53.050 0.015 0.000 0.896 41 N CB -0.286 38.208 38.487 0.011 0.000 0.959 41 N HN 0.810 nan 8.380 nan 0.000 0.442 42 R N -0.708 119.802 120.500 0.017 0.000 2.393 42 R HA 0.275 4.615 4.340 -0.000 0.000 0.244 42 R C -0.112 176.201 176.300 0.022 0.000 0.920 42 R CA -0.312 55.798 56.100 0.017 0.000 1.076 42 R CB 0.227 30.535 30.300 0.014 0.000 1.119 42 R HN -0.252 nan 8.270 nan 0.000 0.524 43 K N 2.245 122.662 120.400 0.028 0.000 2.249 43 K HA 0.137 4.457 4.320 -0.000 0.000 0.280 43 K C -0.450 176.183 176.600 0.055 0.000 1.033 43 K CA -0.057 56.254 56.287 0.039 0.000 0.946 43 K CB 1.148 33.678 32.500 0.050 0.000 1.005 43 K HN 0.199 nan 8.250 nan 0.000 0.469 44 Q N 1.554 121.392 119.800 0.063 0.000 2.259 44 Q HA 0.176 4.516 4.340 -0.000 0.000 0.249 44 Q C -0.622 175.468 176.000 0.149 0.000 0.914 44 Q CA -0.765 55.086 55.803 0.079 0.000 0.904 44 Q CB 1.034 29.808 28.738 0.059 0.000 1.213 44 Q HN 0.457 nan 8.270 nan 0.000 0.428 45 D N 1.664 122.135 120.400 0.117 0.000 2.424 45 D HA 0.134 4.774 4.640 -0.000 0.000 0.244 45 D C -0.651 175.764 176.300 0.191 0.000 1.134 45 D CA 0.665 54.733 54.000 0.113 0.000 0.881 45 D CB 0.403 41.224 40.800 0.037 0.000 1.191 45 D HN 0.391 nan 8.370 nan 0.000 0.445 46 Y N -1.047 119.255 120.300 0.002 0.000 2.818 46 Y HA 0.754 5.304 4.550 -0.000 0.000 0.322 46 Y C -0.176 175.725 175.900 0.002 0.000 1.323 46 Y CA -1.160 56.941 58.100 0.003 0.000 1.090 46 Y CB 1.436 39.898 38.460 0.003 0.000 1.328 46 Y HN 0.510 nan 8.280 nan 0.000 0.482 47 G N 0.318 109.165 108.800 0.079 0.000 2.368 47 G HA2 0.426 4.386 3.960 -0.000 0.000 0.301 47 G HA3 0.426 4.386 3.960 -0.000 0.000 0.301 47 G C -1.428 173.502 174.900 0.050 0.000 1.640 47 G CA -0.595 44.482 45.100 -0.039 0.000 0.941 47 G HN 1.185 nan 8.290 nan 0.000 0.695 48 S N 0.633 116.354 115.700 0.036 0.000 2.593 48 S HA 0.484 4.954 4.470 -0.000 0.000 0.269 48 S C 0.197 174.807 174.600 0.017 0.000 1.334 48 S CA -0.384 57.839 58.200 0.038 0.000 1.015 48 S CB 1.580 64.799 63.200 0.033 0.000 0.912 48 S HN 0.763 nan 8.310 nan 0.000 0.541 49 D N 0.697 121.115 120.400 0.029 0.000 2.520 49 D HA -0.013 4.627 4.640 -0.000 0.000 0.243 49 D C 1.012 177.315 176.300 0.004 0.000 1.160 49 D CA 0.352 54.372 54.000 0.034 0.000 0.877 49 D CB 0.407 41.242 40.800 0.058 0.000 1.150 49 D HN 0.692 nan 8.370 nan 0.000 0.494 50 E N 2.554 122.731 120.200 -0.038 0.000 2.209 50 E HA -0.230 4.120 4.350 -0.000 0.000 0.196 50 E C 0.633 177.075 176.600 -0.265 0.000 0.993 50 E CA 0.964 57.263 56.400 -0.169 0.000 0.819 50 E CB 0.018 29.566 29.700 -0.254 0.000 0.745 50 E HN 0.648 nan 8.360 nan 0.000 0.477 51 Y N -0.361 119.937 120.300 -0.003 0.000 2.524 51 Y HA 0.298 4.848 4.550 -0.000 0.000 0.266 51 Y C 0.512 176.409 175.900 -0.005 0.000 1.180 51 Y CA -0.708 57.389 58.100 -0.005 0.000 1.244 51 Y CB 0.702 39.159 38.460 -0.004 0.000 1.125 51 Y HN -0.111 nan 8.280 nan 0.000 0.524 52 A N 0.424 123.306 122.820 0.104 0.000 2.522 52 A HA 0.391 4.710 4.320 -0.000 0.000 0.256 52 A C 1.565 179.181 177.584 0.053 0.000 1.086 52 A CA 0.937 53.015 52.037 0.069 0.000 0.763 52 A CB -0.778 18.247 19.000 0.041 0.000 1.024 52 A HN 0.890 nan 8.150 nan 0.000 0.502 53 G N 1.348 110.178 108.800 0.051 0.000 2.179 53 G HA2 -0.248 3.712 3.960 -0.000 0.000 0.260 53 G HA3 -0.248 3.712 3.960 -0.000 0.000 0.260 53 G C 0.580 175.507 174.900 0.045 0.000 0.977 53 G CA 0.586 45.707 45.100 0.035 0.000 0.641 53 G HN 0.824 nan 8.290 nan 0.000 0.533 54 L N -0.400 120.873 121.223 0.084 0.000 2.616 54 L HA 0.281 4.621 4.340 -0.000 0.000 0.229 54 L C 1.686 178.605 176.870 0.081 0.000 1.110 54 L CA -0.158 54.746 54.840 0.106 0.000 0.884 54 L CB 0.203 42.387 42.059 0.209 0.000 1.115 54 L HN 0.108 nan 8.230 nan 0.000 0.481 55 R N 0.527 121.058 120.500 0.052 0.000 4.164 55 R HA 0.180 4.520 4.340 -0.000 0.000 0.195 55 R C -0.255 176.042 176.300 -0.004 0.000 1.712 55 R CA 0.100 56.201 56.100 0.002 0.000 1.457 55 R CB -0.031 30.264 30.300 -0.008 0.000 1.387 55 R HN -0.094 nan 8.270 nan 0.000 0.785 56 T N 0.233 114.784 114.554 -0.005 0.000 3.087 56 T HA 0.233 4.583 4.350 -0.000 0.000 0.351 56 T C -2.442 172.248 174.700 -0.018 0.000 1.520 56 T CA -1.159 60.935 62.100 -0.011 0.000 1.111 56 T CB 1.617 70.481 68.868 -0.006 0.000 1.353 56 T HN 0.177 nan 8.240 nan 0.000 0.481 57 P HA 0.374 nan 4.420 nan 0.000 0.261 57 P C 0.315 177.583 177.300 -0.053 0.000 1.352 57 P CA -0.183 62.895 63.100 -0.036 0.000 0.891 57 P CB -0.280 31.397 31.700 -0.038 0.000 1.383 58 A N 0.794 123.584 122.820 -0.050 0.000 2.598 58 A HA -0.033 4.287 4.320 -0.000 0.000 0.239 58 A C 0.330 177.855 177.584 -0.098 0.000 1.032 58 A CA 0.654 52.648 52.037 -0.072 0.000 0.760 58 A CB -0.350 18.622 19.000 -0.046 0.000 0.946 58 A HN 0.373 nan 8.150 nan 0.000 0.512 59 E N 1.641 121.740 120.200 -0.168 0.000 2.312 59 E HA 0.509 4.859 4.350 -0.000 0.000 0.267 59 E C -0.527 175.901 176.600 -0.286 0.000 0.894 59 E CA -0.566 55.717 56.400 -0.195 0.000 0.773 59 E CB 1.763 31.339 29.700 -0.207 0.000 1.241 59 E HN 0.671 nan 8.360 nan 0.000 0.432 60 S N 2.093 117.672 115.700 -0.203 0.000 2.586 60 S HA 0.224 4.694 4.470 -0.000 0.000 0.274 60 S C 0.349 174.818 174.600 -0.219 0.000 1.281 60 S CA -0.352 57.753 58.200 -0.158 0.000 1.035 60 S CB 0.312 63.484 63.200 -0.046 0.000 0.962 60 S HN 0.530 nan 8.310 nan 0.000 0.512 61 F N 3.300 123.228 119.950 -0.037 0.000 2.512 61 F HA 0.269 4.796 4.527 -0.000 0.000 0.296 61 F C 1.856 177.587 175.800 -0.114 0.000 1.110 61 F CA 0.835 58.804 58.000 -0.051 0.000 1.446 61 F CB -0.391 38.597 39.000 -0.020 0.000 1.092 61 F HN 0.973 nan 8.300 nan 0.000 0.554 62 G N 0.037 108.799 108.800 -0.063 0.000 2.681 62 G HA2 -0.232 3.728 3.960 -0.000 0.000 0.220 62 G HA3 -0.232 3.728 3.960 -0.000 0.000 0.220 62 G C -0.177 174.549 174.900 -0.290 0.000 1.353 62 G CA -0.596 44.241 45.100 -0.438 0.000 0.872 62 G HN 0.160 nan 8.290 nan 0.000 0.557 63 S N 0.206 115.765 115.700 -0.235 0.000 2.573 63 S HA 0.506 4.976 4.470 -0.000 0.000 0.277 63 S C 1.460 176.095 174.600 0.058 0.000 1.346 63 S CA 1.604 59.871 58.200 0.112 0.000 1.034 63 S CB 1.025 64.303 63.200 0.130 0.000 0.879 63 S HN 2.517 nan 8.310 nan 0.000 0.528 64 G N 1.819 110.660 108.800 0.069 0.000 3.033 64 G HA2 -0.172 3.788 3.960 -0.000 0.000 0.196 64 G HA3 -0.172 3.788 3.960 -0.000 0.000 0.196 64 G C 0.483 175.385 174.900 0.004 0.000 1.078 64 G CA -0.092 45.025 45.100 0.028 0.000 0.805 64 G HN 0.688 nan 8.290 nan 0.000 0.472 65 R N 1.159 121.656 120.500 -0.005 0.000 2.507 65 R HA 0.517 4.857 4.340 -0.000 0.000 0.298 65 R C 1.373 177.661 176.300 -0.020 0.000 0.999 65 R CA 0.642 56.714 56.100 -0.046 0.000 1.082 65 R CB 0.285 30.502 30.300 -0.138 0.000 1.246 65 R HN 1.514 nan 8.270 nan 0.000 0.553 66 G N 1.299 110.108 108.800 0.015 0.000 2.249 66 G HA2 -0.311 3.649 3.960 -0.000 0.000 0.273 66 G HA3 -0.311 3.649 3.960 -0.000 0.000 0.273 66 G C -0.442 174.471 174.900 0.021 0.000 1.036 66 G CA 0.324 45.433 45.100 0.016 0.000 0.824 66 G HN 0.525 nan 8.290 nan 0.000 0.504 67 Q N -0.982 118.849 119.800 0.052 0.000 2.413 67 Q HA 0.712 5.052 4.340 -0.000 0.000 0.276 67 Q C 0.287 176.351 176.000 0.108 0.000 1.099 67 Q CA -0.485 55.357 55.803 0.064 0.000 0.814 67 Q CB 2.095 30.870 28.738 0.063 0.000 1.379 67 Q HN 0.787 nan 8.270 nan 0.000 0.436 68 A N 0.853 123.716 122.820 0.071 0.000 2.483 68 A HA 0.059 4.379 4.320 -0.000 0.000 0.238 68 A C -0.574 177.114 177.584 0.174 0.000 1.070 68 A CA 0.054 52.118 52.037 0.045 0.000 0.770 68 A CB -0.194 18.815 19.000 0.014 0.000 1.008 68 A HN 0.766 nan 8.150 nan 0.000 0.497 69 H N 1.065 120.162 119.070 0.045 0.000 3.392 69 H HA 0.297 4.853 4.556 -0.000 0.000 0.253 69 H C -0.671 174.679 175.328 0.037 0.000 1.682 69 H CA -0.473 55.605 56.048 0.049 0.000 1.535 69 H CB -0.362 29.420 29.762 0.035 0.000 1.823 69 H HN 0.283 nan 8.280 nan 0.000 0.576 70 V N 3.882 123.891 119.914 0.159 0.000 2.495 70 V HA 0.204 4.324 4.120 -0.000 0.000 0.298 70 V C -2.072 174.060 176.094 0.063 0.000 1.031 70 V CA -2.372 59.982 62.300 0.090 0.000 0.871 70 V CB 2.002 33.869 31.823 0.074 0.000 0.988 70 V HN 0.449 nan 8.190 nan 0.000 0.432 71 P HA 0.269 nan 4.420 nan 0.000 0.268 71 P C -0.781 176.507 177.300 -0.021 0.000 1.204 71 P CA 0.069 63.151 63.100 -0.031 0.000 0.768 71 P CB 0.433 32.116 31.700 -0.029 0.000 0.842 72 K N 2.165 122.523 120.400 -0.069 0.000 2.477 72 K HA 0.604 4.924 4.320 -0.000 0.000 0.255 72 K C -0.986 175.579 176.600 -0.059 0.000 0.952 72 K CA -0.856 55.421 56.287 -0.017 0.000 0.826 72 K CB 2.129 34.690 32.500 0.102 0.000 1.331 72 K HN 0.190 nan 8.250 nan 0.000 0.437 73 Q N 1.470 121.267 119.800 -0.005 0.000 2.263 73 Q HA 0.215 4.555 4.340 -0.000 0.000 0.266 73 Q C -1.644 174.372 176.000 0.028 0.000 1.002 73 Q CA -0.104 55.693 55.803 -0.009 0.000 0.790 73 Q CB 1.117 29.846 28.738 -0.016 0.000 1.272 73 Q HN 0.583 nan 8.270 nan 0.000 0.435 74 D N 3.545 123.971 120.400 0.044 0.000 2.772 74 D HA -0.182 4.458 4.640 -0.000 0.000 0.233 74 D C 0.525 176.867 176.300 0.070 0.000 1.143 74 D CA 1.999 56.031 54.000 0.054 0.000 0.700 74 D CB -1.257 39.562 40.800 0.032 0.000 1.076 74 D HN 1.142 nan 8.370 nan 0.000 0.430 75 G N -0.483 108.384 108.800 0.112 0.000 2.153 75 G HA2 -0.370 3.590 3.960 -0.000 0.000 0.252 75 G HA3 -0.370 3.590 3.960 -0.000 0.000 0.252 75 G C 0.209 175.158 174.900 0.083 0.000 0.994 75 G CA 0.516 45.684 45.100 0.114 0.000 0.698 75 G HN 0.538 nan 8.290 nan 0.000 0.521 76 R N -0.237 120.305 120.500 0.070 0.000 2.561 76 R HA 0.678 5.018 4.340 -0.000 0.000 0.297 76 R C 0.372 176.700 176.300 0.046 0.000 0.969 76 R CA -0.194 55.936 56.100 0.050 0.000 0.879 76 R CB 1.788 32.108 30.300 0.033 0.000 1.178 76 R HN 0.499 nan 8.270 nan 0.000 0.445 77 A N 2.946 125.793 122.820 0.044 0.000 2.445 77 A HA 0.430 4.750 4.320 -0.000 0.000 0.242 77 A C 0.018 177.615 177.584 0.021 0.000 1.075 77 A CA 0.288 52.347 52.037 0.037 0.000 0.777 77 A CB 0.444 19.467 19.000 0.037 0.000 1.013 77 A HN 0.783 nan 8.150 nan 0.000 0.493 78 R N -0.775 119.733 120.500 0.013 0.000 2.766 78 R HA 0.582 4.922 4.340 -0.000 0.000 0.270 78 R C 0.851 177.153 176.300 0.003 0.000 1.035 78 R CA -0.189 55.915 56.100 0.007 0.000 0.911 78 R CB 1.056 31.358 30.300 0.003 0.000 1.243 78 R HN 0.986 nan 8.270 nan 0.000 0.460 79 R N -0.565 119.937 120.500 0.004 0.000 1.200 79 R HA -0.227 4.113 4.340 -0.000 0.000 0.019 79 R C -0.165 176.133 176.300 -0.004 0.000 0.961 79 R CA 2.018 58.120 56.100 0.003 0.000 1.980 79 R CB -1.922 28.379 30.300 0.001 0.000 0.141 79 R HN 0.444 nan 8.270 nan 0.000 0.730 80 V N 0.053 119.964 119.914 -0.005 0.000 2.752 80 V HA 0.012 4.132 4.120 -0.000 0.000 0.306 80 V C -1.460 174.626 176.094 -0.015 0.000 1.099 80 V CA 0.069 62.362 62.300 -0.011 0.000 1.240 80 V CB 0.493 32.314 31.823 -0.003 0.000 0.887 80 V HN 0.364 nan 8.190 nan 0.000 0.499 81 P HA -0.215 nan 4.420 nan 0.000 0.217 81 P C 1.629 178.918 177.300 -0.018 0.000 1.151 81 P CA 1.883 64.963 63.100 -0.033 0.000 0.849 81 P CB -0.057 31.608 31.700 -0.059 0.000 0.787 82 Q N -0.783 119.010 119.800 -0.012 0.000 2.482 82 Q HA 0.092 4.432 4.340 -0.000 0.000 0.209 82 Q C 0.318 176.320 176.000 0.002 0.000 0.961 82 Q CA 0.442 56.243 55.803 -0.004 0.000 0.945 82 Q CB -0.276 28.461 28.738 -0.001 0.000 1.012 82 Q HN 0.064 nan 8.270 nan 0.000 0.515 83 A N 0.833 123.654 122.820 0.003 0.000 2.324 83 A HA 0.546 4.866 4.320 -0.000 0.000 0.330 83 A C -0.271 177.317 177.584 0.007 0.000 1.165 83 A CA -0.690 51.352 52.037 0.008 0.000 0.813 83 A CB 1.484 20.490 19.000 0.011 0.000 1.197 83 A HN 0.102 nan 8.150 nan 0.000 0.484 84 V N 3.788 123.708 119.914 0.010 0.000 2.617 84 V HA 0.098 4.218 4.120 -0.000 0.000 0.304 84 V C 0.564 176.664 176.094 0.010 0.000 1.040 84 V CA 0.504 62.810 62.300 0.009 0.000 1.149 84 V CB 0.232 32.061 31.823 0.011 0.000 0.914 84 V HN 1.017 nan 8.190 nan 0.000 0.487 85 K N 1.075 121.481 120.400 0.009 0.000 3.467 85 K HA -0.141 4.179 4.320 -0.000 0.000 0.309 85 K C 0.524 177.130 176.600 0.010 0.000 1.350 85 K CA 1.064 57.358 56.287 0.011 0.000 0.934 85 K CB -1.907 30.600 32.500 0.012 0.000 1.312 85 K HN 1.037 nan 8.250 nan 0.000 0.461 86 G N 1.204 110.008 108.800 0.006 0.000 2.528 86 G HA2 0.426 4.386 3.960 -0.000 0.000 0.289 86 G HA3 0.426 4.386 3.960 -0.000 0.000 0.289 86 G C 0.273 175.172 174.900 -0.001 0.000 1.192 86 G CA -0.400 44.702 45.100 0.002 0.000 0.921 86 G HN 0.332 nan 8.290 nan 0.000 0.512 87 R N -0.812 119.684 120.500 -0.007 0.000 2.784 87 R HA 0.329 4.669 4.340 -0.000 0.000 0.266 87 R C 0.091 176.375 176.300 -0.028 0.000 1.044 87 R CA -0.219 55.872 56.100 -0.015 0.000 1.151 87 R CB 0.368 30.653 30.300 -0.025 0.000 1.037 87 R HN 0.275 nan 8.270 nan 0.000 0.478 88 S N 0.809 116.492 115.700 -0.028 0.000 2.474 88 S HA 0.275 4.745 4.470 -0.000 0.000 0.276 88 S C 1.280 175.835 174.600 -0.074 0.000 1.227 88 S CA 0.024 58.205 58.200 -0.031 0.000 1.050 88 S CB 0.946 64.141 63.200 -0.009 0.000 0.939 88 S HN 0.710 nan 8.310 nan 0.000 0.490 89 A N 4.976 127.729 122.820 -0.112 0.000 1.859 89 A HA -0.104 4.216 4.320 -0.000 0.000 0.218 89 A C 0.808 178.146 177.584 -0.409 0.000 1.209 89 A CA 1.470 53.345 52.037 -0.270 0.000 0.639 89 A CB -0.503 18.329 19.000 -0.280 0.000 0.835 89 A HN 0.910 nan 8.150 nan 0.000 0.450 90 H N -0.656 118.406 119.070 -0.015 0.000 2.448 90 H HA 0.358 4.914 4.556 -0.000 0.000 0.237 90 H C -2.520 172.796 175.328 -0.021 0.000 1.391 90 H CA -1.755 54.280 56.048 -0.022 0.000 1.477 90 H CB 0.235 29.986 29.762 -0.018 0.000 1.520 90 H HN 0.491 nan 8.280 nan 0.000 0.502 91 P HA 0.337 nan 4.420 nan 0.000 0.282 91 P C -2.729 174.565 177.300 -0.009 0.000 1.287 91 P CA -1.790 61.325 63.100 0.026 0.000 0.792 91 P CB 0.672 32.374 31.700 0.004 0.000 1.163 92 P HA 0.236 nan 4.420 nan 0.000 0.268 92 P C -0.558 176.622 177.300 -0.200 0.000 1.204 92 P CA 0.338 63.331 63.100 -0.178 0.000 0.768 92 P CB 0.327 31.905 31.700 -0.202 0.000 0.842 93 K N 1.360 121.615 120.400 -0.240 0.000 2.316 93 K HA 0.316 4.636 4.320 -0.000 0.000 0.251 93 K C 0.988 177.469 176.600 -0.199 0.000 0.934 93 K CA -0.592 55.593 56.287 -0.171 0.000 0.802 93 K CB 1.393 33.828 32.500 -0.108 0.000 1.171 93 K HN 0.199 nan 8.250 nan 0.000 0.426 94 T N 1.756 116.231 114.554 -0.133 0.000 2.788 94 T HA -0.117 4.233 4.350 -0.000 0.000 0.268 94 T C 0.952 175.605 174.700 -0.077 0.000 1.044 94 T CA 1.619 63.661 62.100 -0.097 0.000 1.139 94 T CB -0.046 68.793 68.868 -0.048 0.000 0.867 94 T HN 0.565 nan 8.240 nan 0.000 0.454 95 E N 1.262 121.421 120.200 -0.069 0.000 2.267 95 E HA -0.036 4.314 4.350 -0.000 0.000 0.197 95 E C 0.996 177.564 176.600 -0.054 0.000 0.998 95 E CA 0.592 56.961 56.400 -0.052 0.000 0.830 95 E CB -0.163 29.508 29.700 -0.047 0.000 0.751 95 E HN 0.414 nan 8.360 nan 0.000 0.491 96 K N 1.909 122.263 120.400 -0.077 0.000 2.451 96 K HA -0.062 4.258 4.320 -0.000 0.000 0.280 96 K C -0.476 176.095 176.600 -0.049 0.000 1.020 96 K CA -0.111 56.133 56.287 -0.071 0.000 1.008 96 K CB 0.427 32.864 32.500 -0.105 0.000 0.917 96 K HN -0.140 nan 8.250 nan 0.000 0.478 97 D N 4.138 124.518 120.400 -0.033 0.000 2.365 97 D HA 0.077 4.717 4.640 -0.000 0.000 0.237 97 D C -0.070 176.223 176.300 -0.011 0.000 1.190 97 D CA -0.032 53.957 54.000 -0.018 0.000 0.867 97 D CB 0.617 41.408 40.800 -0.014 0.000 1.050 97 D HN 0.488 nan 8.370 nan 0.000 0.491 98 R N 1.684 122.184 120.500 0.000 0.000 2.426 98 R HA 0.131 4.471 4.340 -0.000 0.000 0.263 98 R C 0.572 176.883 176.300 0.018 0.000 0.961 98 R CA -0.305 55.804 56.100 0.015 0.000 1.086 98 R CB 0.292 30.615 30.300 0.038 0.000 1.186 98 R HN 0.361 nan 8.270 nan 0.000 0.537 99 S N -0.142 115.564 115.700 0.010 0.000 2.651 99 S HA 0.556 5.026 4.470 -0.000 0.000 0.291 99 S C -0.165 174.439 174.600 0.006 0.000 1.141 99 S CA -0.802 57.404 58.200 0.010 0.000 1.027 99 S CB 1.429 64.634 63.200 0.008 0.000 1.043 99 S HN 0.069 nan 8.310 nan 0.000 0.530 100 L N 1.758 122.984 121.223 0.006 0.000 2.362 100 L HA 0.541 4.881 4.340 -0.000 0.000 0.275 100 L C -0.783 176.088 176.870 0.003 0.000 0.998 100 L CA -0.930 53.912 54.840 0.004 0.000 0.820 100 L CB 1.867 43.929 42.059 0.005 0.000 1.270 100 L HN 0.637 nan 8.230 nan 0.000 0.415 101 D N 2.302 122.703 120.400 0.001 0.000 2.312 101 D HA 0.654 5.294 4.640 -0.000 0.000 0.248 101 D C -0.884 175.416 176.300 0.000 0.000 1.086 101 D CA -0.080 53.921 54.000 0.001 0.000 0.948 101 D CB 2.083 42.883 40.800 -0.000 0.000 1.162 101 D HN 0.050 nan 8.370 nan 0.000 0.446 102 L N 1.973 123.196 121.223 0.000 0.000 2.614 102 L HA 0.240 4.580 4.340 -0.000 0.000 0.264 102 L C -1.389 175.480 176.870 -0.001 0.000 0.940 102 L CA -0.606 54.234 54.840 -0.000 0.000 0.903 102 L CB 1.494 43.553 42.059 -0.000 0.000 1.306 102 L HN 0.130 nan 8.230 nan 0.000 0.410 103 N N 3.283 121.982 118.700 -0.002 0.000 2.454 103 N HA 0.041 4.781 4.740 -0.000 0.000 0.260 103 N C 0.746 176.255 175.510 -0.002 0.000 1.218 103 N CA 0.053 53.102 53.050 -0.002 0.000 0.904 103 N CB 0.740 39.226 38.487 -0.002 0.000 1.065 103 N HN 0.567 nan 8.380 nan 0.000 0.462 104 D N 2.350 122.749 120.400 -0.002 0.000 2.149 104 D HA -0.201 4.439 4.640 -0.000 0.000 0.194 104 D C 1.165 177.462 176.300 -0.004 0.000 1.001 104 D CA 1.475 55.474 54.000 -0.002 0.000 0.849 104 D CB 0.272 41.071 40.800 -0.001 0.000 0.939 104 D HN 0.530 nan 8.370 nan 0.000 0.449 105 K N 0.558 120.956 120.400 -0.004 0.000 2.057 105 K HA -0.153 4.167 4.320 -0.000 0.000 0.207 105 K C 2.146 178.742 176.600 -0.007 0.000 1.049 105 K CA 0.835 57.118 56.287 -0.005 0.000 0.931 105 K CB -0.097 32.400 32.500 -0.005 0.000 0.714 105 K HN 0.173 nan 8.250 nan 0.000 0.440 106 E N 0.882 121.078 120.200 -0.006 0.000 2.106 106 E HA -0.178 4.172 4.350 -0.000 0.000 0.192 106 E C 2.204 178.800 176.600 -0.007 0.000 0.984 106 E CA 0.804 57.201 56.400 -0.006 0.000 0.806 106 E CB 0.167 29.865 29.700 -0.005 0.000 0.750 106 E HN 0.137 nan 8.360 nan 0.000 0.458 107 R N 0.265 120.761 120.500 -0.006 0.000 2.073 107 R HA -0.119 4.221 4.340 -0.000 0.000 0.229 107 R C 2.190 178.484 176.300 -0.010 0.000 1.120 107 R CA 1.430 57.526 56.100 -0.007 0.000 0.967 107 R CB 0.003 30.301 30.300 -0.004 0.000 0.862 107 R HN 0.238 nan 8.270 nan 0.000 0.436 108 Q N 0.255 120.049 119.800 -0.010 0.000 2.170 108 Q HA -0.157 4.183 4.340 -0.000 0.000 0.203 108 Q C 2.012 178.000 176.000 -0.020 0.000 0.976 108 Q CA 1.076 56.871 55.803 -0.014 0.000 0.858 108 Q CB -0.040 28.691 28.738 -0.011 0.000 0.907 108 Q HN 0.197 nan 8.270 nan 0.000 0.433 109 L N 0.353 121.565 121.223 -0.018 0.000 2.093 109 L HA -0.063 4.277 4.340 -0.000 0.000 0.208 109 L C 2.036 178.891 176.870 -0.026 0.000 1.085 109 L CA 1.905 56.732 54.840 -0.022 0.000 0.755 109 L CB -0.722 41.327 42.059 -0.016 0.000 0.904 109 L HN 0.102 nan 8.230 nan 0.000 0.435 110 A N -1.298 121.509 122.820 -0.021 0.000 1.930 110 A HA -0.084 4.236 4.320 -0.000 0.000 0.217 110 A C 2.233 179.799 177.584 -0.029 0.000 1.175 110 A CA 1.609 53.633 52.037 -0.021 0.000 0.627 110 A CB -0.934 18.058 19.000 -0.013 0.000 0.815 110 A HN 0.275 nan 8.150 nan 0.000 0.443 111 V N 0.275 120.171 119.914 -0.030 0.000 2.255 111 V HA -0.329 3.791 4.120 -0.000 0.000 0.247 111 V C 2.649 178.704 176.094 -0.065 0.000 1.051 111 V CA 2.450 64.729 62.300 -0.036 0.000 1.018 111 V CB -0.884 30.922 31.823 -0.028 0.000 0.641 111 V HN 0.554 nan 8.190 nan 0.000 0.445 112 R N -0.139 120.317 120.500 -0.073 0.000 2.081 112 R HA -0.147 4.193 4.340 -0.000 0.000 0.235 112 R C 2.667 178.893 176.300 -0.123 0.000 1.131 112 R CA 1.619 57.651 56.100 -0.114 0.000 0.960 112 R CB -0.613 29.635 30.300 -0.086 0.000 0.856 112 R HN 0.476 nan 8.270 nan 0.000 0.436 113 S N 0.350 116.004 115.700 -0.076 0.000 2.368 113 S HA -0.105 4.365 4.470 -0.000 0.000 0.224 113 S C 2.038 176.603 174.600 -0.059 0.000 1.029 113 S CA 1.146 59.310 58.200 -0.059 0.000 0.988 113 S CB -0.114 63.066 63.200 -0.034 0.000 0.838 113 S HN 0.450 nan 8.310 nan 0.000 0.462 114 A N 1.108 123.896 122.820 -0.054 0.000 1.969 114 A HA 0.046 4.366 4.320 -0.000 0.000 0.218 114 A C 2.063 179.615 177.584 -0.054 0.000 1.169 114 A CA 1.246 53.261 52.037 -0.037 0.000 0.635 114 A CB -0.704 18.281 19.000 -0.025 0.000 0.810 114 A HN 0.513 nan 8.150 nan 0.000 0.445 115 L N -0.245 120.904 121.223 -0.123 0.000 2.017 115 L HA -0.065 4.275 4.340 -0.000 0.000 0.208 115 L C 2.809 179.495 176.870 -0.305 0.000 1.073 115 L CA 2.046 56.742 54.840 -0.240 0.000 0.745 115 L CB -1.112 40.686 42.059 -0.435 0.000 0.894 115 L HN 0.375 nan 8.230 nan 0.000 0.432 116 A N -0.939 121.724 122.820 -0.261 0.000 1.972 116 A HA -0.098 4.222 4.320 -0.000 0.000 0.219 116 A C 2.381 179.981 177.584 0.025 0.000 1.169 116 A CA 1.541 53.515 52.037 -0.106 0.000 0.635 116 A CB -0.900 18.055 19.000 -0.076 0.000 0.810 116 A HN 0.475 nan 8.150 nan 0.000 0.446 117 A N -0.949 121.875 122.820 0.006 0.000 2.070 117 A HA -0.039 4.281 4.320 -0.000 0.000 0.220 117 A C 2.168 179.788 177.584 0.061 0.000 1.159 117 A CA 2.039 54.096 52.037 0.033 0.000 0.656 117 A CB -0.999 18.013 19.000 0.020 0.000 0.800 117 A HN 0.432 nan 8.150 nan 0.000 0.453 118 T N 0.164 114.775 114.554 0.096 0.000 2.821 118 T HA 0.063 4.413 4.350 -0.000 0.000 0.267 118 T C 1.837 176.621 174.700 0.139 0.000 1.046 118 T CA 1.190 63.371 62.100 0.134 0.000 1.139 118 T CB -0.242 68.797 68.868 0.285 0.000 0.871 118 T HN 0.548 nan 8.240 nan 0.000 0.454 119 A N 1.160 124.108 122.820 0.214 0.000 2.265 119 A HA 0.112 4.432 4.320 -0.000 0.000 0.213 119 A C 0.645 178.276 177.584 0.077 0.000 1.255 119 A CA 0.049 52.167 52.037 0.135 0.000 0.862 119 A CB -0.132 18.988 19.000 0.200 0.000 0.852 119 A HN 0.271 nan 8.150 nan 0.000 0.484 120 D N -0.151 120.293 120.400 0.073 0.000 2.461 120 D HA 0.540 5.180 4.640 -0.000 0.000 0.240 120 D C 1.072 177.423 176.300 0.084 0.000 1.094 120 D CA 0.330 54.371 54.000 0.068 0.000 0.868 120 D CB 1.354 42.192 40.800 0.063 0.000 1.062 120 D HN 0.054 nan 8.370 nan 0.000 0.530 121 A N 4.000 126.885 122.820 0.108 0.000 1.948 121 A HA -0.210 4.110 4.320 -0.000 0.000 0.220 121 A C 1.633 179.354 177.584 0.229 0.000 1.177 121 A CA 1.448 53.608 52.037 0.204 0.000 0.636 121 A CB -0.073 19.051 19.000 0.206 0.000 0.815 121 A HN 0.592 nan 8.150 nan 0.000 0.449 122 D N -0.223 120.257 120.400 0.134 0.000 2.123 122 D HA -0.079 4.561 4.640 -0.000 0.000 0.200 122 D C 2.027 178.396 176.300 0.115 0.000 0.976 122 D CA 0.910 54.974 54.000 0.108 0.000 0.831 122 D CB -0.274 40.565 40.800 0.065 0.000 0.974 122 D HN 0.442 nan 8.370 nan 0.000 0.469 123 L N 0.863 122.146 121.223 0.099 0.000 1.989 123 L HA -0.173 4.167 4.340 -0.000 0.000 0.211 123 L C 2.645 179.587 176.870 0.120 0.000 1.071 123 L CA 0.820 55.713 54.840 0.088 0.000 0.749 123 L CB -0.325 41.775 42.059 0.068 0.000 0.890 123 L HN -0.077 nan 8.230 nan 0.000 0.431 124 V N -0.033 119.958 119.914 0.128 0.000 2.380 124 V HA -0.337 3.783 4.120 -0.000 0.000 0.251 124 V C 2.636 178.911 176.094 0.302 0.000 1.063 124 V CA 1.920 64.301 62.300 0.136 0.000 1.055 124 V CB -0.954 30.829 31.823 -0.066 0.000 0.657 124 V HN 0.531 nan 8.190 nan 0.000 0.455 125 A N -0.482 122.556 122.820 0.363 0.000 1.968 125 A HA -0.165 4.155 4.320 -0.000 0.000 0.217 125 A C 1.949 179.643 177.584 0.183 0.000 1.169 125 A CA 1.591 53.842 52.037 0.357 0.000 0.638 125 A CB -0.454 18.676 19.000 0.217 0.000 0.812 125 A HN 0.520 nan 8.150 nan 0.000 0.446 126 D N -0.540 119.941 120.400 0.135 0.000 2.144 126 D HA -0.110 4.530 4.640 -0.000 0.000 0.200 126 D C 2.001 178.340 176.300 0.065 0.000 0.978 126 D CA 0.888 54.936 54.000 0.079 0.000 0.833 126 D CB -0.328 40.509 40.800 0.063 0.000 0.961 126 D HN 0.448 nan 8.370 nan 0.000 0.470 127 R N -0.351 120.204 120.500 0.091 0.000 2.159 127 R HA -0.105 4.235 4.340 -0.000 0.000 0.237 127 R C 1.177 177.453 176.300 -0.040 0.000 1.131 127 R CA 1.518 57.648 56.100 0.049 0.000 0.982 127 R CB 0.108 30.480 30.300 0.119 0.000 0.868 127 R HN 0.328 nan 8.270 nan 0.000 0.453 128 G N -1.404 107.392 108.800 -0.007 0.000 2.480 128 G HA2 -0.185 3.775 3.960 -0.000 0.000 0.193 128 G HA3 -0.185 3.775 3.960 -0.000 0.000 0.193 128 G C -0.489 174.382 174.900 -0.050 0.000 1.004 128 G CA -0.070 44.989 45.100 -0.068 0.000 0.696 128 G HN 0.482 nan 8.290 nan 0.000 0.478 129 H N 1.666 120.792 119.070 0.093 0.000 2.948 129 H HA 0.429 4.985 4.556 -0.000 0.000 0.351 129 H C -0.019 175.466 175.328 0.263 0.000 1.079 129 H CA 0.758 56.878 56.048 0.120 0.000 1.407 129 H CB 0.636 30.411 29.762 0.021 0.000 1.373 129 H HN 0.071 nan 8.280 nan 0.000 0.605 130 E N 3.816 124.220 120.200 0.340 0.000 2.092 130 E HA 0.236 4.586 4.350 -0.000 0.000 0.271 130 E C -0.805 176.013 176.600 0.362 0.000 0.919 130 E CA -0.348 56.211 56.400 0.265 0.000 0.760 130 E CB 0.693 30.461 29.700 0.112 0.000 1.106 130 E HN 0.526 nan 8.360 nan 0.000 0.408 131 F N -1.065 118.898 119.950 0.021 0.000 2.745 131 F HA 0.573 5.100 4.527 -0.000 0.000 0.316 131 F C -0.974 174.826 175.800 0.000 0.000 1.155 131 F CA -1.287 56.715 58.000 0.003 0.000 0.937 131 F CB 1.494 40.484 39.000 -0.017 0.000 1.361 131 F HN -0.082 nan 8.300 nan 0.000 0.472 132 D N 0.718 121.105 120.400 -0.022 0.000 2.513 132 D HA 0.431 5.071 4.640 -0.000 0.000 0.295 132 D C -0.856 175.431 176.300 -0.022 0.000 1.202 132 D CA -0.228 53.701 54.000 -0.118 0.000 0.849 132 D CB 0.851 41.624 40.800 -0.045 0.000 1.116 132 D HN 0.450 nan 8.370 nan 0.000 0.502 133 R N 0.018 120.517 120.500 -0.001 0.000 2.831 133 R HA 0.460 4.800 4.340 -0.000 0.000 0.266 133 R C -0.257 176.100 176.300 0.095 0.000 1.051 133 R CA -0.722 55.444 56.100 0.110 0.000 0.943 133 R CB 1.680 32.116 30.300 0.227 0.000 1.228 133 R HN -0.043 nan 8.270 nan 0.000 0.467 134 D N 0.305 120.762 120.400 0.095 0.000 2.626 134 D HA 0.032 4.672 4.640 -0.000 0.000 0.274 134 D C -0.501 175.857 176.300 0.097 0.000 1.045 134 D CA 0.603 54.651 54.000 0.080 0.000 0.925 134 D CB 0.629 41.456 40.800 0.046 0.000 1.260 134 D HN 0.402 nan 8.370 nan 0.000 0.490 135 E N 1.217 121.469 120.200 0.086 0.000 2.259 135 E HA 0.430 4.780 4.350 -0.000 0.000 0.281 135 E C -0.708 175.918 176.600 0.044 0.000 1.037 135 E CA -0.101 56.336 56.400 0.061 0.000 0.854 135 E CB 2.485 32.235 29.700 0.082 0.000 1.051 135 E HN -0.217 nan 8.360 nan 0.000 0.409 136 V N 4.859 124.777 119.914 0.007 0.000 2.950 136 V HA 0.268 4.388 4.120 -0.000 0.000 0.295 136 V C -2.389 173.673 176.094 -0.054 0.000 1.297 136 V CA -1.802 60.472 62.300 -0.044 0.000 0.962 136 V CB 2.540 34.325 31.823 -0.064 0.000 1.081 136 V HN 0.606 nan 8.190 nan 0.000 0.432 137 P HA 0.147 nan 4.420 nan 0.000 0.271 137 P C -0.557 176.708 177.300 -0.060 0.000 1.233 137 P CA 0.124 63.204 63.100 -0.033 0.000 0.789 137 P CB 0.796 32.568 31.700 0.121 0.000 0.951 138 V N 1.921 121.792 119.914 -0.072 0.000 2.432 138 V HA 0.108 4.228 4.120 -0.000 0.000 0.271 138 V C 0.644 176.723 176.094 -0.026 0.000 1.046 138 V CA -0.320 61.922 62.300 -0.096 0.000 0.945 138 V CB 1.078 32.783 31.823 -0.197 0.000 0.992 138 V HN 0.237 nan 8.190 nan 0.000 0.471 139 V N 6.286 126.221 119.914 0.036 0.000 2.435 139 V HA 0.546 4.666 4.120 -0.000 0.000 0.290 139 V C -0.000 176.155 176.094 0.101 0.000 1.030 139 V CA -0.344 61.990 62.300 0.058 0.000 0.881 139 V CB 1.792 33.626 31.823 0.019 0.000 0.983 139 V HN 0.633 nan 8.190 nan 0.000 0.445 140 V N 3.136 123.071 119.914 0.035 0.000 3.001 140 V HA 0.544 4.664 4.120 -0.000 0.000 0.314 140 V C 0.263 176.401 176.094 0.073 0.000 1.099 140 V CA -0.731 61.597 62.300 0.046 0.000 0.989 140 V CB 2.578 34.342 31.823 -0.098 0.000 1.040 140 V HN 0.979 nan 8.190 nan 0.000 0.434 141 S N 0.548 116.311 115.700 0.104 0.000 2.579 141 S HA 0.064 4.534 4.470 -0.000 0.000 0.275 141 S C 0.588 175.275 174.600 0.144 0.000 1.345 141 S CA -0.277 57.984 58.200 0.103 0.000 1.031 141 S CB 0.486 63.741 63.200 0.093 0.000 0.892 141 S HN 0.715 nan 8.310 nan 0.000 0.529 142 D N 0.904 121.375 120.400 0.118 0.000 2.354 142 D HA -0.075 4.565 4.640 -0.000 0.000 0.216 142 D C 0.555 176.940 176.300 0.141 0.000 0.970 142 D CA 0.853 54.932 54.000 0.133 0.000 0.905 142 D CB -0.313 40.542 40.800 0.091 0.000 0.903 142 D HN 0.604 nan 8.370 nan 0.000 0.508 143 D N -0.576 119.904 120.400 0.134 0.000 2.378 143 D HA -0.078 4.562 4.640 -0.000 0.000 0.227 143 D C 1.463 177.845 176.300 0.137 0.000 1.012 143 D CA -0.038 54.026 54.000 0.107 0.000 0.905 143 D CB -0.288 40.562 40.800 0.083 0.000 0.895 143 D HN 0.254 nan 8.370 nan 0.000 0.532 144 F N 1.649 121.627 119.950 0.047 0.000 2.259 144 F HA -0.028 4.499 4.527 -0.000 0.000 0.298 144 F C 1.836 177.655 175.800 0.032 0.000 1.088 144 F CA 0.951 58.980 58.000 0.049 0.000 1.358 144 F CB 0.213 39.261 39.000 0.080 0.000 1.040 144 F HN -0.155 nan 8.300 nan 0.000 0.505 145 E N -0.095 120.155 120.200 0.083 0.000 2.472 145 E HA -0.166 4.184 4.350 -0.000 0.000 0.200 145 E C 0.781 177.324 176.600 -0.095 0.000 1.046 145 E CA 0.793 57.181 56.400 -0.018 0.000 0.871 145 E CB -0.157 29.585 29.700 0.070 0.000 0.806 145 E HN 0.548 nan 8.360 nan 0.000 0.533 146 D N -0.130 120.213 120.400 -0.094 0.000 2.379 146 D HA 0.084 4.724 4.640 -0.000 0.000 0.208 146 D C 0.664 176.889 176.300 -0.126 0.000 1.065 146 D CA 0.022 53.972 54.000 -0.085 0.000 0.848 146 D CB 0.570 41.349 40.800 -0.035 0.000 0.949 146 D HN 0.106 nan 8.370 nan 0.000 0.509 147 L N 0.714 121.809 121.223 -0.212 0.000 2.483 147 L HA 0.013 4.353 4.340 -0.000 0.000 0.275 147 L C 1.479 178.231 176.870 -0.197 0.000 1.220 147 L CA -0.163 54.549 54.840 -0.214 0.000 0.833 147 L CB 1.212 43.074 42.059 -0.329 0.000 1.102 147 L HN -0.196 nan 8.230 nan 0.000 0.490 148 V N -0.515 119.314 119.914 -0.141 0.000 3.137 148 V HA 0.096 4.216 4.120 -0.000 0.000 0.236 148 V C 0.488 176.517 176.094 -0.109 0.000 1.260 148 V CA 0.267 62.496 62.300 -0.117 0.000 1.244 148 V CB 0.288 32.062 31.823 -0.080 0.000 1.016 148 V HN 0.577 nan 8.190 nan 0.000 0.477 149 K N 1.379 121.724 120.400 -0.092 0.000 2.322 149 K HA 0.298 4.618 4.320 -0.000 0.000 0.283 149 K C 1.115 177.664 176.600 -0.086 0.000 1.042 149 K CA 0.095 56.337 56.287 -0.075 0.000 0.958 149 K CB 1.237 33.706 32.500 -0.052 0.000 0.984 149 K HN 0.173 nan 8.250 nan 0.000 0.473 150 T N 2.312 116.820 114.554 -0.077 0.000 2.684 150 T HA -0.155 4.195 4.350 -0.000 0.000 0.267 150 T C 1.608 176.281 174.700 -0.045 0.000 1.036 150 T CA 1.337 63.391 62.100 -0.076 0.000 1.148 150 T CB 0.089 68.921 68.868 -0.060 0.000 0.863 150 T HN 0.475 nan 8.240 nan 0.000 0.436 151 Q N 0.797 120.578 119.800 -0.032 0.000 2.234 151 Q HA -0.155 4.185 4.340 -0.000 0.000 0.206 151 Q C 2.174 178.163 176.000 -0.018 0.000 0.980 151 Q CA 1.159 56.950 55.803 -0.020 0.000 0.869 151 Q CB -0.263 28.463 28.738 -0.020 0.000 0.912 151 Q HN 0.671 nan 8.270 nan 0.000 0.436 152 E N -0.011 120.174 120.200 -0.025 0.000 2.150 152 E HA -0.101 4.249 4.350 -0.000 0.000 0.193 152 E C 2.018 178.627 176.600 0.016 0.000 0.985 152 E CA 0.809 57.201 56.400 -0.014 0.000 0.814 152 E CB 0.215 29.897 29.700 -0.030 0.000 0.752 152 E HN 0.127 nan 8.360 nan 0.000 0.466 153 V N 0.559 120.479 119.914 0.010 0.000 2.719 153 V HA -0.162 3.957 4.120 -0.000 0.000 0.252 153 V C 2.219 178.385 176.094 0.121 0.000 1.065 153 V CA 0.836 63.190 62.300 0.090 0.000 1.086 153 V CB -0.080 31.754 31.823 0.019 0.000 0.700 153 V HN 0.110 nan 8.190 nan 0.000 0.467 154 V N 0.017 119.967 119.914 0.061 0.000 2.270 154 V HA -0.234 3.886 4.120 -0.000 0.000 0.245 154 V C 2.595 178.667 176.094 -0.037 0.000 1.043 154 V CA 2.411 64.730 62.300 0.032 0.000 1.014 154 V CB -0.681 31.125 31.823 -0.027 0.000 0.645 154 V HN 0.560 nan 8.190 nan 0.000 0.447 155 S N 0.081 115.764 115.700 -0.028 0.000 2.383 155 S HA -0.203 4.267 4.470 -0.000 0.000 0.229 155 S C 1.867 176.476 174.600 0.014 0.000 1.030 155 S CA 1.823 60.006 58.200 -0.028 0.000 1.002 155 S CB -0.443 62.750 63.200 -0.011 0.000 0.829 155 S HN 0.438 nan 8.310 nan 0.000 0.467 156 L N 1.752 123.014 121.223 0.065 0.000 2.056 156 L HA 0.060 4.400 4.340 -0.000 0.000 0.207 156 L C 1.862 178.783 176.870 0.085 0.000 1.078 156 L CA 1.573 56.471 54.840 0.098 0.000 0.749 156 L CB -0.634 41.530 42.059 0.176 0.000 0.901 156 L HN 0.284 nan 8.230 nan 0.000 0.433 157 L N -0.878 120.416 121.223 0.118 0.000 2.141 157 L HA -0.157 4.183 4.340 -0.000 0.000 0.209 157 L C 2.430 179.360 176.870 0.099 0.000 1.094 157 L CA 1.159 56.080 54.840 0.135 0.000 0.763 157 L CB -0.575 41.639 42.059 0.258 0.000 0.908 157 L HN 0.358 nan 8.230 nan 0.000 0.437 158 E N 0.383 120.603 120.200 0.033 0.000 2.107 158 E HA -0.147 4.203 4.350 -0.000 0.000 0.191 158 E C 2.293 178.903 176.600 0.016 0.000 0.982 158 E CA 0.996 57.399 56.400 0.005 0.000 0.809 158 E CB -0.101 29.539 29.700 -0.101 0.000 0.756 158 E HN 0.471 nan 8.360 nan 0.000 0.459 159 A N 0.941 123.768 122.820 0.012 0.000 2.067 159 A HA -0.072 4.248 4.320 -0.000 0.000 0.219 159 A C 1.944 179.522 177.584 -0.010 0.000 1.158 159 A CA 0.800 52.845 52.037 0.014 0.000 0.661 159 A CB -0.240 18.778 19.000 0.030 0.000 0.801 159 A HN 0.137 nan 8.150 nan 0.000 0.452 160 L N -0.796 120.408 121.223 -0.032 0.000 2.607 160 L HA 0.082 4.422 4.340 -0.000 0.000 0.228 160 L C -0.241 176.599 176.870 -0.050 0.000 1.123 160 L CA 0.037 54.810 54.840 -0.111 0.000 0.890 160 L CB -0.246 41.711 42.059 -0.171 0.000 1.103 160 L HN 0.325 nan 8.230 nan 0.000 0.468 161 D N -0.437 119.971 120.400 0.014 0.000 2.911 161 D HA -0.184 4.456 4.640 -0.000 0.000 0.227 161 D C 0.874 177.232 176.300 0.097 0.000 1.164 161 D CA 0.745 54.776 54.000 0.052 0.000 0.782 161 D CB -1.145 39.673 40.800 0.031 0.000 1.094 161 D HN 0.209 nan 8.370 nan 0.000 0.425 162 V N -0.459 119.513 119.914 0.096 0.000 3.477 162 V HA -0.005 4.115 4.120 -0.000 0.000 0.297 162 V C 1.683 177.852 176.094 0.125 0.000 1.433 162 V CA 0.494 62.855 62.300 0.103 0.000 1.052 162 V CB 0.387 32.206 31.823 -0.007 0.000 0.895 162 V HN 0.275 nan 8.190 nan 0.000 0.438 163 H N 1.021 120.127 119.070 0.060 0.000 2.428 163 H HA 0.064 4.620 4.556 -0.000 0.000 0.296 163 H C 2.092 177.465 175.328 0.074 0.000 1.062 163 H CA 1.711 57.801 56.048 0.070 0.000 1.350 163 H CB 0.181 29.980 29.762 0.061 0.000 1.403 163 H HN 0.413 nan 8.280 nan 0.000 0.533 164 A N 0.276 123.121 122.820 0.041 0.000 2.032 164 A HA -0.236 4.084 4.320 -0.000 0.000 0.221 164 A C 2.074 179.636 177.584 -0.037 0.000 1.165 164 A CA 1.979 54.011 52.037 -0.008 0.000 0.645 164 A CB -0.627 18.408 19.000 0.059 0.000 0.807 164 A HN 0.618 nan 8.150 nan 0.000 0.453 165 D N -0.442 119.960 120.400 0.004 0.000 2.264 165 D HA -0.056 4.584 4.640 -0.000 0.000 0.208 165 D C 1.602 177.887 176.300 -0.024 0.000 0.966 165 D CA 0.883 54.907 54.000 0.041 0.000 0.864 165 D CB -0.171 40.687 40.800 0.097 0.000 0.933 165 D HN 0.539 nan 8.370 nan 0.000 0.499 166 I N 0.144 120.631 120.570 -0.138 0.000 2.584 166 I HA -0.123 4.047 4.170 -0.000 0.000 0.255 166 I C 1.265 177.287 176.117 -0.157 0.000 1.145 166 I CA 0.585 61.792 61.300 -0.155 0.000 1.462 166 I CB -0.076 37.779 38.000 -0.242 0.000 1.102 166 I HN -0.093 nan 8.210 nan 0.000 0.433 167 D N 0.714 120.990 120.400 -0.208 0.000 2.310 167 D HA -0.143 4.497 4.640 -0.000 0.000 0.212 167 D C 2.106 178.380 176.300 -0.043 0.000 0.965 167 D CA 0.705 54.646 54.000 -0.098 0.000 0.879 167 D CB -0.181 40.580 40.800 -0.065 0.000 0.921 167 D HN 0.281 nan 8.370 nan 0.000 0.510 168 R N 0.666 121.143 120.500 -0.038 0.000 2.062 168 R HA 0.039 4.379 4.340 -0.000 0.000 0.229 168 R C 1.814 178.105 176.300 -0.014 0.000 1.128 168 R CA 1.151 57.242 56.100 -0.016 0.000 0.960 168 R CB -0.013 30.283 30.300 -0.006 0.000 0.855 168 R HN 0.051 nan 8.270 nan 0.000 0.432 169 A N 0.181 122.993 122.820 -0.014 0.000 2.238 169 A HA -0.058 4.262 4.320 -0.000 0.000 0.208 169 A C 0.718 178.300 177.584 -0.004 0.000 1.177 169 A CA 0.643 52.678 52.037 -0.004 0.000 0.804 169 A CB -0.110 18.895 19.000 0.009 0.000 0.823 169 A HN 0.377 nan 8.150 nan 0.000 0.482 170 D N 0.647 121.041 120.400 -0.010 0.000 2.870 170 D HA 0.153 4.793 4.640 -0.000 0.000 0.241 170 D C -0.331 175.969 176.300 -0.000 0.000 1.234 170 D CA 0.261 54.258 54.000 -0.005 0.000 0.844 170 D CB -0.285 40.512 40.800 -0.006 0.000 1.051 170 D HN 0.448 nan 8.370 nan 0.000 0.469 171 E N 0.280 120.482 120.200 0.003 0.000 2.649 171 E HA 0.107 4.457 4.350 -0.000 0.000 0.310 171 E C -0.581 176.034 176.600 0.025 0.000 1.036 171 E CA -0.504 55.903 56.400 0.012 0.000 0.772 171 E CB 1.023 30.731 29.700 0.012 0.000 1.513 171 E HN 0.251 nan 8.360 nan 0.000 0.384 172 T N 0.075 114.649 114.554 0.033 0.000 2.900 172 T HA 0.186 4.536 4.350 -0.000 0.000 0.307 172 T C 0.176 174.943 174.700 0.112 0.000 1.065 172 T CA -0.464 61.680 62.100 0.074 0.000 1.105 172 T CB 1.590 70.501 68.868 0.072 0.000 0.979 172 T HN 0.224 nan 8.240 nan 0.000 0.544 173 K N 2.063 122.540 120.400 0.128 0.000 2.292 173 K HA 0.449 4.769 4.320 -0.000 0.000 0.257 173 K C -0.923 175.729 176.600 0.086 0.000 0.940 173 K CA -0.886 55.454 56.287 0.087 0.000 0.811 173 K CB 1.081 33.608 32.500 0.045 0.000 1.120 173 K HN 0.699 nan 8.250 nan 0.000 0.428 174 I N 5.238 125.820 120.570 0.019 0.000 2.281 174 I HA 0.121 4.291 4.170 -0.000 0.000 0.293 174 I C 0.131 176.190 176.117 -0.096 0.000 1.085 174 I CA -0.499 60.728 61.300 -0.123 0.000 1.257 174 I CB 0.839 38.753 38.000 -0.143 0.000 1.430 174 I HN 0.479 nan 8.210 nan 0.000 0.489 175 K N 4.359 124.697 120.400 -0.103 0.000 2.440 175 K HA 0.313 4.633 4.320 -0.000 0.000 0.270 175 K C 0.249 176.807 176.600 -0.069 0.000 0.980 175 K CA -0.256 55.990 56.287 -0.068 0.000 0.953 175 K CB 0.521 32.986 32.500 -0.059 0.000 0.925 175 K HN 0.673 nan 8.250 nan 0.000 0.497 176 A N 1.486 124.278 122.820 -0.046 0.000 2.327 176 A HA 0.666 4.986 4.320 -0.000 0.000 0.283 176 A C 0.372 177.932 177.584 -0.040 0.000 1.127 176 A CA 0.367 52.380 52.037 -0.041 0.000 0.810 176 A CB 0.360 19.343 19.000 -0.028 0.000 1.066 176 A HN 0.800 nan 8.150 nan 0.000 0.492 177 G N 0.509 109.285 108.800 -0.040 0.000 2.555 177 G HA2 -0.092 3.868 3.960 -0.000 0.000 0.686 177 G HA3 -0.092 3.868 3.960 -0.000 0.000 0.686 177 G C 0.040 174.915 174.900 -0.043 0.000 1.275 177 G CA -0.101 44.977 45.100 -0.036 0.000 0.871 177 G HN 0.764 nan 8.290 nan 0.000 0.603 178 Q N -0.017 119.760 119.800 -0.037 0.000 2.515 178 Q HA 0.085 4.425 4.340 -0.000 0.000 0.214 178 Q C 2.401 178.375 176.000 -0.043 0.000 0.971 178 Q CA 0.854 56.634 55.803 -0.039 0.000 0.952 178 Q CB -0.095 28.623 28.738 -0.032 0.000 0.999 178 Q HN 0.911 nan 8.270 nan 0.000 0.524 179 G N 0.318 109.090 108.800 -0.046 0.000 2.448 179 G HA2 -0.270 3.690 3.960 -0.000 0.000 0.219 179 G HA3 -0.270 3.690 3.960 -0.000 0.000 0.219 179 G C 1.389 176.259 174.900 -0.050 0.000 1.127 179 G CA 0.894 45.967 45.100 -0.046 0.000 0.766 179 G HN 0.365 nan 8.290 nan 0.000 0.552 180 S N 1.051 116.713 115.700 -0.065 0.000 2.365 180 S HA -0.068 4.402 4.470 -0.000 0.000 0.225 180 S C 2.673 177.241 174.600 -0.053 0.000 1.039 180 S CA 1.782 59.933 58.200 -0.081 0.000 1.033 180 S CB -0.479 62.661 63.200 -0.099 0.000 0.887 180 S HN 0.570 nan 8.310 nan 0.000 0.447 181 A N 0.974 123.769 122.820 -0.043 0.000 2.125 181 A HA 0.046 4.366 4.320 -0.000 0.000 0.219 181 A C 1.991 179.560 177.584 -0.024 0.000 1.156 181 A CA 0.924 52.943 52.037 -0.030 0.000 0.671 181 A CB -0.338 18.645 19.000 -0.027 0.000 0.794 181 A HN 0.670 nan 8.150 nan 0.000 0.459 182 R N -1.693 118.790 120.500 -0.028 0.000 2.507 182 R HA 0.319 4.659 4.340 -0.000 0.000 0.298 182 R C 1.107 177.399 176.300 -0.014 0.000 0.999 182 R CA 0.466 56.552 56.100 -0.023 0.000 1.082 182 R CB 0.227 30.506 30.300 -0.034 0.000 1.246 182 R HN 0.562 nan 8.270 nan 0.000 0.553 183 G N 1.797 110.592 108.800 -0.007 0.000 2.213 183 G HA2 -0.306 3.654 3.960 -0.000 0.000 0.236 183 G HA3 -0.306 3.654 3.960 -0.000 0.000 0.236 183 G C 0.568 175.480 174.900 0.020 0.000 0.991 183 G CA -0.410 44.697 45.100 0.012 0.000 0.629 183 G HN 0.319 nan 8.290 nan 0.000 0.517 184 R N 0.678 121.177 120.500 -0.003 0.000 4.031 184 R HA 0.331 4.671 4.340 -0.000 0.000 0.269 184 R C 1.673 177.953 176.300 -0.034 0.000 1.668 184 R CA 0.322 56.422 56.100 -0.001 0.000 1.432 184 R CB 0.229 30.521 30.300 -0.012 0.000 1.374 184 R HN 0.407 nan 8.270 nan 0.000 0.681 185 K N 0.348 120.711 120.400 -0.061 0.000 2.103 185 K HA -0.068 4.252 4.320 -0.000 0.000 0.204 185 K C -0.201 176.181 176.600 -0.363 0.000 1.052 185 K CA 1.231 57.366 56.287 -0.253 0.000 0.945 185 K CB 0.250 32.516 32.500 -0.390 0.000 0.722 185 K HN 0.116 nan 8.250 nan 0.000 0.443 186 Y N -0.381 119.915 120.300 -0.006 0.000 2.650 186 Y HA 0.413 4.963 4.550 -0.000 0.000 0.331 186 Y C -0.220 175.677 175.900 -0.005 0.000 1.082 186 Y CA -1.103 56.994 58.100 -0.005 0.000 1.171 186 Y CB 1.503 39.961 38.460 -0.003 0.000 1.326 186 Y HN -0.018 nan 8.280 nan 0.000 0.513 187 R N 0.178 120.790 120.500 0.188 0.000 2.728 187 R HA 0.749 5.089 4.340 -0.000 0.000 0.274 187 R C -1.929 174.418 176.300 0.077 0.000 1.032 187 R CA -1.187 54.970 56.100 0.096 0.000 0.866 187 R CB 1.875 32.207 30.300 0.053 0.000 1.263 187 R HN 0.827 nan 8.270 nan 0.000 0.475 188 R N 0.363 120.890 120.500 0.045 0.000 2.710 188 R HA 0.592 4.932 4.340 -0.000 0.000 0.270 188 R C -2.917 173.391 176.300 0.014 0.000 1.021 188 R CA -2.024 54.094 56.100 0.029 0.000 0.889 188 R CB 1.478 31.791 30.300 0.023 0.000 1.243 188 R HN 0.485 nan 8.270 nan 0.000 0.464 189 P HA 0.112 nan 4.420 nan 0.000 0.269 189 P C -0.931 176.366 177.300 -0.005 0.000 1.209 189 P CA -0.177 62.914 63.100 -0.015 0.000 0.776 189 P CB 0.770 32.453 31.700 -0.028 0.000 0.876 190 A N 2.127 124.940 122.820 -0.012 0.000 2.309 190 A HA 0.486 4.806 4.320 -0.000 0.000 0.290 190 A C 0.895 178.513 177.584 0.056 0.000 1.206 190 A CA 0.064 52.116 52.037 0.024 0.000 0.850 190 A CB -0.199 18.819 19.000 0.029 0.000 1.118 190 A HN 0.595 nan 8.150 nan 0.000 0.523 191 S N 3.470 119.226 115.700 0.093 0.000 3.339 191 S HA 0.598 5.068 4.470 -0.000 0.000 0.221 191 S C 0.386 175.052 174.600 0.109 0.000 1.059 191 S CA -0.541 57.747 58.200 0.148 0.000 1.365 191 S CB -0.523 62.732 63.200 0.093 0.000 1.065 191 S HN 0.568 nan 8.310 nan 0.000 0.618 192 I N 2.031 122.609 120.570 0.013 0.000 2.710 192 I HA 0.188 4.358 4.170 -0.000 0.000 0.286 192 I C -0.433 175.579 176.117 -0.174 0.000 1.181 192 I CA -0.189 60.988 61.300 -0.204 0.000 1.430 192 I CB 0.371 38.152 38.000 -0.364 0.000 1.367 192 I HN 0.424 nan 8.210 nan 0.000 0.577 193 L N 7.871 128.897 121.223 -0.327 0.000 2.296 193 L HA 0.509 4.849 4.340 -0.000 0.000 0.286 193 L C -1.240 175.398 176.870 -0.387 0.000 1.023 193 L CA 0.142 54.867 54.840 -0.193 0.000 0.812 193 L CB 0.813 42.765 42.059 -0.179 0.000 1.223 193 L HN 0.208 nan 8.230 nan 0.000 0.421 194 F N 5.215 125.098 119.950 -0.111 0.000 2.385 194 F HA 0.510 5.037 4.527 -0.000 0.000 0.360 194 F C -0.031 175.691 175.800 -0.131 0.000 1.122 194 F CA -0.720 57.214 58.000 -0.110 0.000 1.090 194 F CB 1.529 40.565 39.000 0.059 0.000 1.150 194 F HN 0.131 nan 8.300 nan 0.000 0.472 195 V N 3.389 123.207 119.914 -0.160 0.000 2.347 195 V HA 0.475 4.595 4.120 -0.000 0.000 0.280 195 V C 0.260 176.355 176.094 0.003 0.000 1.021 195 V CA -0.580 61.621 62.300 -0.164 0.000 0.847 195 V CB 1.030 32.557 31.823 -0.493 0.000 0.990 195 V HN 0.909 nan 8.190 nan 0.000 0.444 196 T N 1.110 115.722 114.554 0.096 0.000 2.797 196 T HA 0.471 4.821 4.350 -0.000 0.000 0.267 196 T C 0.897 175.668 174.700 0.117 0.000 0.986 196 T CA 0.234 62.424 62.100 0.150 0.000 0.999 196 T CB 1.831 70.812 68.868 0.188 0.000 1.508 196 T HN 0.430 nan 8.240 nan 0.000 0.595 197 S N -0.992 114.775 115.700 0.112 0.000 2.891 197 S HA 0.137 4.607 4.470 -0.000 0.000 0.247 197 S C 1.189 175.829 174.600 0.066 0.000 1.063 197 S CA 0.607 58.861 58.200 0.089 0.000 0.857 197 S CB -0.606 62.648 63.200 0.089 0.000 0.800 197 S HN 0.716 nan 8.310 nan 0.000 0.540 198 D N 1.205 121.642 120.400 0.061 0.000 2.085 198 D HA 0.163 4.803 4.640 -0.000 0.000 0.199 198 D C 0.337 176.657 176.300 0.033 0.000 0.981 198 D CA 0.991 55.016 54.000 0.042 0.000 0.834 198 D CB 0.251 41.072 40.800 0.035 0.000 0.992 198 D HN 0.451 nan 8.370 nan 0.000 0.457 199 E N -0.839 119.381 120.200 0.034 0.000 2.390 199 E HA 0.330 4.680 4.350 -0.000 0.000 0.277 199 E C -2.702 173.915 176.600 0.028 0.000 0.939 199 E CA -2.002 54.412 56.400 0.022 0.000 0.769 199 E CB 2.453 32.156 29.700 0.005 0.000 1.251 199 E HN -0.178 nan 8.360 nan 0.000 0.450 200 P HA -0.043 nan 4.420 nan 0.000 0.264 200 P C -0.437 176.862 177.300 -0.001 0.000 1.193 200 P CA 0.116 63.233 63.100 0.027 0.000 0.763 200 P CB 0.540 32.250 31.700 0.017 0.000 0.810 201 S N 2.443 118.147 115.700 0.007 0.000 2.611 201 S HA -0.006 4.464 4.470 -0.000 0.000 0.317 201 S C 1.529 176.053 174.600 -0.127 0.000 1.208 201 S CA 0.271 58.418 58.200 -0.088 0.000 1.217 201 S CB -0.816 62.322 63.200 -0.103 0.000 1.085 201 S HN 0.572 nan 8.310 nan 0.000 0.529 202 T N 3.071 117.555 114.554 -0.117 0.000 2.881 202 T HA -0.065 4.285 4.350 -0.000 0.000 0.270 202 T C 1.903 176.519 174.700 -0.140 0.000 1.068 202 T CA 0.942 62.979 62.100 -0.104 0.000 1.131 202 T CB -0.396 68.423 68.868 -0.083 0.000 0.871 202 T HN 0.652 nan 8.240 nan 0.000 0.479 203 A N 1.437 124.139 122.820 -0.196 0.000 1.930 203 A HA 0.492 4.812 4.320 -0.000 0.000 0.217 203 A C 2.641 180.076 177.584 -0.248 0.000 1.175 203 A CA 1.449 53.354 52.037 -0.220 0.000 0.627 203 A CB -0.989 17.841 19.000 -0.284 0.000 0.815 203 A HN 0.720 nan 8.150 nan 0.000 0.443 204 A N 0.249 122.864 122.820 -0.343 0.000 2.063 204 A HA 0.085 4.405 4.320 -0.000 0.000 0.211 204 A C 2.070 179.451 177.584 -0.339 0.000 1.177 204 A CA 0.819 52.557 52.037 -0.497 0.000 0.759 204 A CB -0.386 17.940 19.000 -1.122 0.000 0.857 204 A HN 0.634 nan 8.150 nan 0.000 0.468 205 R N 0.202 120.576 120.500 -0.210 0.000 2.154 205 R HA -0.209 4.131 4.340 -0.000 0.000 0.248 205 R C 1.289 177.554 176.300 -0.058 0.000 1.155 205 R CA 2.124 58.167 56.100 -0.095 0.000 0.979 205 R CB -0.697 29.566 30.300 -0.061 0.000 0.869 205 R HN 0.379 nan 8.270 nan 0.000 0.452 206 N N 0.147 118.806 118.700 -0.068 0.000 2.461 206 N HA 0.111 4.851 4.740 -0.000 0.000 0.188 206 N C -0.267 175.231 175.510 -0.020 0.000 1.134 206 N CA -0.008 53.019 53.050 -0.039 0.000 0.878 206 N CB 0.117 38.580 38.487 -0.041 0.000 0.972 206 N HN 0.174 nan 8.380 nan 0.000 0.456 207 L N 0.937 122.149 121.223 -0.017 0.000 2.456 207 L HA 0.181 4.521 4.340 -0.000 0.000 0.272 207 L C 0.643 177.539 176.870 0.043 0.000 1.189 207 L CA -0.788 54.069 54.840 0.028 0.000 0.846 207 L CB 0.396 42.493 42.059 0.064 0.000 1.111 207 L HN 0.069 nan 8.230 nan 0.000 0.475 208 A N 2.953 125.795 122.820 0.036 0.000 2.563 208 A HA 0.328 4.648 4.320 -0.000 0.000 0.256 208 A C 1.362 178.970 177.584 0.040 0.000 1.056 208 A CA 0.644 52.695 52.037 0.024 0.000 0.775 208 A CB -0.747 18.259 19.000 0.010 0.000 0.973 208 A HN 1.169 nan 8.150 nan 0.000 0.516 209 G N 1.319 110.142 108.800 0.039 0.000 2.184 209 G HA2 0.073 4.033 3.960 -0.000 0.000 0.264 209 G HA3 0.073 4.033 3.960 -0.000 0.000 0.264 209 G C 0.690 175.640 174.900 0.083 0.000 0.975 209 G CA 0.672 45.802 45.100 0.050 0.000 0.642 209 G HN 2.253 nan 8.290 nan 0.000 0.536 210 A N -0.139 122.750 122.820 0.114 0.000 2.425 210 A HA 0.540 4.860 4.320 -0.000 0.000 0.242 210 A C 0.098 177.769 177.584 0.145 0.000 1.077 210 A CA 0.566 52.721 52.037 0.196 0.000 0.781 210 A CB 0.391 19.542 19.000 0.253 0.000 1.020 210 A HN 0.323 nan 8.150 nan 0.000 0.494 211 D N 0.503 121.012 120.400 0.181 0.000 2.896 211 D HA 0.436 5.076 4.640 -0.000 0.000 0.241 211 D C -0.879 175.519 176.300 0.163 0.000 1.188 211 D CA -0.085 53.985 54.000 0.116 0.000 0.879 211 D CB 2.097 42.935 40.800 0.064 0.000 1.553 211 D HN 0.484 nan 8.370 nan 0.000 0.515 212 V N -0.748 119.235 119.914 0.114 0.000 2.630 212 V HA 1.010 5.130 4.120 -0.000 0.000 0.305 212 V C -0.269 175.864 176.094 0.065 0.000 1.046 212 V CA -0.402 61.972 62.300 0.123 0.000 0.934 212 V CB 1.350 33.218 31.823 0.076 0.000 1.003 212 V HN 0.700 nan 8.190 nan 0.000 0.451 213 A N 2.700 125.554 122.820 0.056 0.000 2.568 213 A HA 0.926 5.246 4.320 -0.000 0.000 0.291 213 A C -0.364 177.236 177.584 0.027 0.000 1.159 213 A CA -0.614 51.437 52.037 0.023 0.000 0.679 213 A CB 1.692 20.686 19.000 -0.010 0.000 1.285 213 A HN 0.936 nan 8.150 nan 0.000 0.428 214 T N 0.158 114.726 114.554 0.023 0.000 2.876 214 T HA 0.550 4.900 4.350 -0.000 0.000 0.289 214 T C 1.261 175.986 174.700 0.043 0.000 1.014 214 T CA 0.322 62.445 62.100 0.039 0.000 0.986 214 T CB 1.625 70.517 68.868 0.040 0.000 1.021 214 T HN 1.429 nan 8.240 nan 0.000 0.458 215 A N 2.155 125.017 122.820 0.071 0.000 1.917 215 A HA -0.131 4.189 4.320 -0.000 0.000 0.219 215 A C 2.393 180.021 177.584 0.074 0.000 1.182 215 A CA 2.606 54.703 52.037 0.100 0.000 0.633 215 A CB -1.013 18.069 19.000 0.136 0.000 0.819 215 A HN 0.912 nan 8.150 nan 0.000 0.448 216 S N 0.264 115.998 115.700 0.056 0.000 2.402 216 S HA -0.149 4.321 4.470 -0.000 0.000 0.229 216 S C 1.298 175.917 174.600 0.032 0.000 1.021 216 S CA 1.313 59.538 58.200 0.042 0.000 0.974 216 S CB -0.317 62.904 63.200 0.036 0.000 0.800 216 S HN 0.861 nan 8.310 nan 0.000 0.484 217 E N 0.352 120.569 120.200 0.029 0.000 2.758 217 E HA 0.379 4.729 4.350 -0.000 0.000 0.215 217 E C -0.093 176.516 176.600 0.015 0.000 0.985 217 E CA -0.457 55.955 56.400 0.020 0.000 1.102 217 E CB 0.402 30.112 29.700 0.017 0.000 1.042 217 E HN 0.242 nan 8.360 nan 0.000 0.480 218 V N 2.982 122.907 119.914 0.017 0.000 2.540 218 V HA 0.074 4.194 4.120 -0.000 0.000 0.297 218 V C -0.517 175.578 176.094 0.003 0.000 1.024 218 V CA 0.045 62.347 62.300 0.004 0.000 1.105 218 V CB -0.120 31.699 31.823 -0.007 0.000 0.938 218 V HN 0.550 nan 8.190 nan 0.000 0.482 219 N N 3.614 122.312 118.700 -0.003 0.000 2.592 219 N HA 0.419 5.159 4.740 -0.000 0.000 0.292 219 N C 0.702 176.208 175.510 -0.007 0.000 1.260 219 N CA -0.094 52.954 53.050 -0.003 0.000 0.910 219 N CB 0.692 39.179 38.487 0.000 0.000 1.257 219 N HN 0.413 nan 8.380 nan 0.000 0.569 220 T N -0.447 114.103 114.554 -0.006 0.000 2.737 220 T HA -0.156 4.194 4.350 -0.000 0.000 0.269 220 T C 1.099 175.797 174.700 -0.003 0.000 1.040 220 T CA 1.586 63.682 62.100 -0.007 0.000 1.142 220 T CB -0.366 68.499 68.868 -0.006 0.000 0.861 220 T HN 0.551 nan 8.240 nan 0.000 0.456 221 E N 0.591 120.791 120.200 -0.000 0.000 2.150 221 E HA -0.131 4.219 4.350 -0.000 0.000 0.193 221 E C 1.952 178.554 176.600 0.002 0.000 0.985 221 E CA 0.851 57.253 56.400 0.003 0.000 0.814 221 E CB -0.054 29.650 29.700 0.005 0.000 0.752 221 E HN 0.497 nan 8.360 nan 0.000 0.466 222 D N 0.602 120.999 120.400 -0.004 0.000 2.084 222 D HA -0.142 4.498 4.640 -0.000 0.000 0.196 222 D C 1.987 178.273 176.300 -0.022 0.000 0.985 222 D CA 0.798 54.790 54.000 -0.014 0.000 0.826 222 D CB -0.041 40.743 40.800 -0.026 0.000 0.978 222 D HN 0.096 nan 8.370 nan 0.000 0.456 223 L N 0.406 121.616 121.223 -0.021 0.000 2.056 223 L HA -0.008 4.332 4.340 -0.000 0.000 0.207 223 L C 1.281 178.151 176.870 -0.000 0.000 1.078 223 L CA 0.958 55.787 54.840 -0.018 0.000 0.749 223 L CB -1.172 40.881 42.059 -0.011 0.000 0.901 223 L HN -0.096 nan 8.230 nan 0.000 0.433 224 A N 0.644 123.468 122.820 0.007 0.000 3.105 224 A HA 0.477 4.797 4.320 -0.000 0.000 0.336 224 A C -2.329 175.266 177.584 0.019 0.000 1.042 224 A CA -1.126 50.923 52.037 0.019 0.000 0.851 224 A CB -0.133 18.875 19.000 0.013 0.000 1.068 224 A HN -0.022 nan 8.150 nan 0.000 0.477 225 P HA 0.127 nan 4.420 nan 0.000 0.260 225 P C 1.018 178.327 177.300 0.014 0.000 1.185 225 P CA 1.995 65.107 63.100 0.020 0.000 0.763 225 P CB 0.610 32.326 31.700 0.028 0.000 0.776 226 G N 3.234 112.040 108.800 0.010 0.000 2.143 226 G HA2 -0.147 3.813 3.960 -0.000 0.000 0.249 226 G HA3 -0.147 3.813 3.960 -0.000 0.000 0.249 226 G C 0.810 175.713 174.900 0.007 0.000 0.981 226 G CA 0.271 45.375 45.100 0.006 0.000 0.665 226 G HN 0.998 nan 8.290 nan 0.000 0.528 227 G N -1.438 107.367 108.800 0.008 0.000 2.159 227 G HA2 0.188 4.147 3.960 -0.000 0.000 0.256 227 G HA3 0.188 4.147 3.960 -0.000 0.000 0.256 227 G C 0.659 175.565 174.900 0.010 0.000 0.977 227 G CA 1.205 46.310 45.100 0.008 0.000 0.652 227 G HN 2.322 nan 8.290 nan 0.000 0.531 228 A N 1.029 123.858 122.820 0.014 0.000 2.316 228 A HA 0.735 5.055 4.320 -0.000 0.000 0.311 228 A C -1.543 176.060 177.584 0.032 0.000 1.339 228 A CA -1.168 50.881 52.037 0.019 0.000 0.960 228 A CB 0.662 19.670 19.000 0.014 0.000 1.152 228 A HN 0.182 nan 8.150 nan 0.000 0.547 229 P HA 0.300 nan 4.420 nan 0.000 0.270 229 P C 0.786 178.117 177.300 0.052 0.000 1.223 229 P CA 1.343 64.462 63.100 0.032 0.000 0.785 229 P CB 0.545 32.260 31.700 0.024 0.000 0.923 230 G N 0.418 109.245 108.800 0.045 0.000 2.470 230 G HA2 -0.240 3.720 3.960 -0.000 0.000 0.286 230 G HA3 -0.240 3.720 3.960 -0.000 0.000 0.286 230 G C -0.147 174.784 174.900 0.050 0.000 1.115 230 G CA -0.467 44.661 45.100 0.047 0.000 1.122 230 G HN 0.707 nan 8.290 nan 0.000 0.522 231 R N 0.338 120.833 120.500 -0.007 0.000 2.349 231 R HA 0.533 4.873 4.340 -0.000 0.000 0.299 231 R C 0.649 176.663 176.300 -0.477 0.000 1.027 231 R CA -1.084 54.945 56.100 -0.119 0.000 0.958 231 R CB 0.459 30.738 30.300 -0.036 0.000 1.047 231 R HN 0.475 nan 8.270 nan 0.000 0.468 232 L N 4.907 125.443 121.223 -1.145 0.000 2.638 232 L HA 0.111 4.451 4.340 -0.000 0.000 0.273 232 L C -0.868 175.657 176.870 -0.575 0.000 1.147 232 L CA 1.100 55.416 54.840 -0.874 0.000 0.941 232 L CB 0.226 41.670 42.059 -1.025 0.000 1.251 232 L HN 0.677 nan 8.230 nan 0.000 0.479 233 T N 3.442 117.758 114.554 -0.395 0.000 2.937 233 T HA 0.648 4.998 4.350 -0.000 0.000 0.283 233 T C -0.656 173.828 174.700 -0.359 0.000 1.012 233 T CA -0.463 61.416 62.100 -0.370 0.000 0.997 233 T CB 1.998 70.728 68.868 -0.229 0.000 1.136 233 T HN 0.472 nan 8.240 nan 0.000 0.551 234 V N 1.868 121.518 119.914 -0.440 0.000 2.614 234 V HA 0.500 4.620 4.120 -0.000 0.000 0.281 234 V C -1.669 174.260 176.094 -0.274 0.000 1.031 234 V CA -0.780 61.316 62.300 -0.339 0.000 0.899 234 V CB -0.305 31.197 31.823 -0.536 0.000 1.037 234 V HN 0.712 nan 8.190 nan 0.000 0.456 235 F N 3.051 122.899 119.950 -0.170 0.000 2.368 235 F HA 0.657 5.184 4.527 0.000 0.000 0.308 235 F C 1.155 176.898 175.800 -0.096 0.000 1.198 235 F CA 0.046 57.994 58.000 -0.086 0.000 1.130 235 F CB 1.227 40.206 39.000 -0.035 0.000 1.300 235 F HN 0.412 nan 8.300 nan 0.000 0.537 236 T N -0.230 114.445 114.554 0.202 0.000 2.895 236 T HA 0.171 4.521 4.350 -0.000 0.000 0.283 236 T C 0.937 175.720 174.700 0.139 0.000 1.014 236 T CA -0.460 61.721 62.100 0.134 0.000 1.037 236 T CB 1.336 70.307 68.868 0.171 0.000 1.006 236 T HN 0.728 nan 8.240 nan 0.000 0.468 237 E N 2.297 122.552 120.200 0.092 0.000 2.108 237 E HA -0.170 4.180 4.350 -0.000 0.000 0.203 237 E C 1.811 178.449 176.600 0.064 0.000 1.022 237 E CA 2.449 58.884 56.400 0.057 0.000 0.823 237 E CB -0.231 29.495 29.700 0.043 0.000 0.744 237 E HN 0.524 nan 8.360 nan 0.000 0.456 238 S N -0.072 115.678 115.700 0.083 0.000 2.383 238 S HA -0.044 4.426 4.470 -0.000 0.000 0.227 238 S C 1.945 176.610 174.600 0.108 0.000 1.026 238 S CA 0.735 58.983 58.200 0.081 0.000 0.981 238 S CB -0.279 62.968 63.200 0.079 0.000 0.818 238 S HN 0.544 nan 8.310 nan 0.000 0.472 239 A N 1.733 124.646 122.820 0.155 0.000 1.858 239 A HA -0.023 4.297 4.320 -0.000 0.000 0.216 239 A C 2.097 179.838 177.584 0.262 0.000 1.190 239 A CA 1.159 53.331 52.037 0.225 0.000 0.617 239 A CB -0.926 18.246 19.000 0.286 0.000 0.827 239 A HN 0.437 nan 8.150 nan 0.000 0.443 240 L N -0.756 120.591 121.223 0.207 0.000 2.021 240 L HA -0.302 4.038 4.340 -0.000 0.000 0.215 240 L C 3.049 179.940 176.870 0.035 0.000 1.074 240 L CA 1.594 56.435 54.840 0.002 0.000 0.760 240 L CB -0.483 41.487 42.059 -0.148 0.000 0.889 240 L HN 0.488 nan 8.230 nan 0.000 0.433 241 A N -0.512 122.333 122.820 0.041 0.000 1.851 241 A HA -0.317 4.003 4.320 -0.000 0.000 0.216 241 A C 2.168 179.789 177.584 0.063 0.000 1.195 241 A CA 2.024 54.084 52.037 0.039 0.000 0.622 241 A CB -0.781 18.238 19.000 0.032 0.000 0.831 241 A HN 0.553 nan 8.150 nan 0.000 0.444 242 E N -0.592 119.656 120.200 0.080 0.000 2.160 242 E HA -0.130 4.220 4.350 -0.000 0.000 0.195 242 E C 1.549 178.205 176.600 0.093 0.000 0.991 242 E CA 1.123 57.571 56.400 0.080 0.000 0.810 242 E CB -0.127 29.623 29.700 0.084 0.000 0.742 242 E HN 0.268 nan 8.360 nan 0.000 0.466 243 V N 0.363 120.359 119.914 0.136 0.000 3.444 243 V HA -0.089 4.031 4.120 -0.000 0.000 0.271 243 V C 1.820 177.967 176.094 0.087 0.000 1.188 243 V CA 1.131 63.521 62.300 0.150 0.000 1.168 243 V CB -0.183 31.822 31.823 0.303 0.000 0.810 243 V HN 0.438 nan 8.190 nan 0.000 0.500 244 A N -0.281 122.588 122.820 0.081 0.000 1.874 244 A HA -0.094 4.226 4.320 -0.000 0.000 0.214 244 A C 1.820 179.418 177.584 0.025 0.000 1.189 244 A CA 1.020 53.091 52.037 0.056 0.000 0.615 244 A CB -0.265 18.771 19.000 0.061 0.000 0.830 244 A HN 0.587 nan 8.150 nan 0.000 0.443 245 E N 0.225 120.442 120.200 0.027 0.000 2.321 245 E HA 0.038 4.388 4.350 -0.000 0.000 0.189 245 E C 0.195 176.802 176.600 0.011 0.000 1.125 245 E CA -0.316 56.094 56.400 0.017 0.000 1.005 245 E CB 0.138 29.849 29.700 0.019 0.000 1.140 245 E HN 0.306 nan 8.360 nan 0.000 0.457 246 R N 0.000 120.504 120.500 0.007 0.000 2.786 246 R HA 0.000 4.340 4.340 -0.000 0.000 0.208 246 R CA 0.000 56.101 56.100 0.001 0.000 0.921 246 R CB 0.000 30.302 30.300 0.003 0.000 0.687 246 R HN 0.000 nan 8.270 nan 0.000 0.535