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 1kqs_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 0.000 176.260 176.300 -0.066 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 1.002 120.763 119.800 -0.065 0.000 2.235 2 Q HA 0.826 5.166 4.340 -0.000 0.000 0.256 2 Q C -1.052 174.892 176.000 -0.093 0.000 0.951 2 Q CA -0.651 55.109 55.803 -0.072 0.000 0.890 2 Q CB 1.758 30.465 28.738 -0.051 0.000 1.279 2 Q HN 0.613 nan 8.270 nan 0.000 0.444 3 A N 1.425 124.183 122.820 -0.103 0.000 2.340 3 A HA 0.562 4.882 4.320 -0.000 0.000 0.297 3 A C -0.671 176.875 177.584 -0.064 0.000 1.195 3 A CA -0.805 51.164 52.037 -0.112 0.000 0.769 3 A CB 0.716 19.605 19.000 -0.185 0.000 1.163 3 A HN 0.639 nan 8.150 nan 0.000 0.472 4 T N 4.151 118.694 114.554 -0.018 0.000 2.743 4 T HA 0.293 4.643 4.350 -0.000 0.000 0.290 4 T C 0.469 175.176 174.700 0.011 0.000 0.908 4 T CA 0.490 62.572 62.100 -0.030 0.000 1.092 4 T CB -0.626 68.236 68.868 -0.009 0.000 0.882 4 T HN 0.454 nan 8.240 nan 0.000 0.531 5 I N 3.641 124.168 120.570 -0.071 0.000 2.575 5 I HA 0.221 4.391 4.170 -0.000 0.000 0.285 5 I C -0.343 175.701 176.117 -0.122 0.000 1.085 5 I CA -0.358 60.938 61.300 -0.007 0.000 1.403 5 I CB 0.405 38.390 38.000 -0.025 0.000 1.409 5 I HN 0.514 nan 8.210 nan 0.000 0.557 6 Y N 3.668 123.959 120.300 -0.014 0.000 2.429 6 Y HA 0.257 4.807 4.550 -0.000 0.000 0.342 6 Y C 0.210 176.118 175.900 0.013 0.000 1.004 6 Y CA -1.170 56.928 58.100 -0.004 0.000 1.075 6 Y CB 1.219 39.673 38.460 -0.010 0.000 1.214 6 Y HN 0.549 nan 8.280 nan 0.000 0.455 7 D N 1.744 122.227 120.400 0.138 0.000 2.387 7 D HA 0.101 4.741 4.640 -0.000 0.000 0.251 7 D C 0.589 176.970 176.300 0.134 0.000 1.141 7 D CA -0.460 53.604 54.000 0.107 0.000 0.987 7 D CB 1.225 42.060 40.800 0.059 0.000 1.116 7 D HN 0.626 nan 8.370 nan 0.000 0.491 8 L N -0.017 121.278 121.223 0.120 0.000 2.814 8 L HA -0.092 4.248 4.340 -0.000 0.000 0.248 8 L C 0.669 177.601 176.870 0.102 0.000 1.169 8 L CA 0.727 55.643 54.840 0.127 0.000 0.872 8 L CB -0.518 41.612 42.059 0.118 0.000 1.029 8 L HN 0.323 nan 8.230 nan 0.000 0.452 9 D N -0.389 120.069 120.400 0.098 0.000 2.454 9 D HA 0.121 4.761 4.640 -0.000 0.000 0.214 9 D C 1.572 177.933 176.300 0.102 0.000 1.088 9 D CA 0.999 55.048 54.000 0.082 0.000 0.855 9 D CB 1.185 42.023 40.800 0.062 0.000 1.025 9 D HN 0.301 nan 8.370 nan 0.000 0.502 10 G N 1.459 110.350 108.800 0.152 0.000 2.144 10 G HA2 -0.207 3.753 3.960 -0.000 0.000 0.218 10 G HA3 -0.207 3.753 3.960 -0.000 0.000 0.218 10 G C 0.001 175.090 174.900 0.316 0.000 0.988 10 G CA -0.467 44.765 45.100 0.221 0.000 0.659 10 G HN 0.132 nan 8.290 nan 0.000 0.522 11 N N 1.519 120.329 118.700 0.183 0.000 2.430 11 N HA 0.505 5.245 4.740 -0.000 0.000 0.292 11 N C 0.718 176.155 175.510 -0.121 0.000 1.051 11 N CA 0.416 53.504 53.050 0.062 0.000 0.917 11 N CB 1.396 39.898 38.487 0.026 0.000 1.164 11 N HN 0.520 nan 8.380 nan 0.000 0.484 12 T N -1.487 112.883 114.554 -0.306 0.000 2.939 12 T HA -0.038 4.312 4.350 -0.000 0.000 0.319 12 T C 0.117 174.655 174.700 -0.268 0.000 1.082 12 T CA -0.063 61.725 62.100 -0.520 0.000 1.133 12 T CB 0.693 69.335 68.868 -0.376 0.000 1.019 12 T HN 0.500 nan 8.240 nan 0.000 0.548 13 D N 1.652 121.900 120.400 -0.253 0.000 2.978 13 D HA 0.383 5.023 4.640 -0.000 0.000 0.268 13 D C 0.636 176.872 176.300 -0.107 0.000 1.252 13 D CA 0.425 54.348 54.000 -0.129 0.000 0.771 13 D CB 0.005 40.760 40.800 -0.076 0.000 1.361 13 D HN 1.255 nan 8.370 nan 0.000 0.558 14 G N 2.028 110.762 108.800 -0.109 0.000 2.660 14 G HA2 -0.117 3.843 3.960 -0.000 0.000 0.215 14 G HA3 -0.117 3.843 3.960 -0.000 0.000 0.215 14 G C -0.775 174.069 174.900 -0.093 0.000 1.345 14 G CA -0.025 45.026 45.100 -0.081 0.000 0.877 14 G HN 0.603 nan 8.290 nan 0.000 0.549 15 E N -2.593 117.566 120.200 -0.069 0.000 2.431 15 E HA 0.572 4.922 4.350 -0.000 0.000 0.287 15 E C -1.042 175.524 176.600 -0.056 0.000 1.032 15 E CA -1.133 55.227 56.400 -0.068 0.000 0.839 15 E CB 1.472 31.130 29.700 -0.071 0.000 1.218 15 E HN 1.008 nan 8.360 nan 0.000 0.424 16 V N 0.814 120.691 119.914 -0.062 0.000 3.103 16 V HA 0.350 4.470 4.120 -0.000 0.000 0.318 16 V C -0.397 175.649 176.094 -0.080 0.000 1.114 16 V CA -0.995 61.268 62.300 -0.062 0.000 1.020 16 V CB 1.796 33.584 31.823 -0.058 0.000 1.085 16 V HN 0.722 nan 8.190 nan 0.000 0.446 17 D N 2.000 122.358 120.400 -0.070 0.000 2.383 17 D HA 0.237 4.877 4.640 -0.000 0.000 0.252 17 D C -0.223 176.007 176.300 -0.118 0.000 1.166 17 D CA -0.158 53.796 54.000 -0.077 0.000 0.879 17 D CB 1.567 42.338 40.800 -0.050 0.000 1.164 17 D HN 0.308 nan 8.370 nan 0.000 0.462 18 L N 5.842 126.971 121.223 -0.157 0.000 2.433 18 L HA 0.188 4.528 4.340 -0.000 0.000 0.275 18 L C -2.016 174.769 176.870 -0.141 0.000 1.128 18 L CA -1.087 53.592 54.840 -0.268 0.000 0.875 18 L CB 0.122 41.997 42.059 -0.308 0.000 1.171 18 L HN 0.171 nan 8.230 nan 0.000 0.463 19 P HA -0.020 nan 4.420 nan 0.000 0.269 19 P C -0.142 177.239 177.300 0.135 0.000 1.211 19 P CA -0.107 63.028 63.100 0.058 0.000 0.781 19 P CB 0.671 32.444 31.700 0.122 0.000 0.877 20 D N 0.644 121.096 120.400 0.087 0.000 2.133 20 D HA -0.150 4.490 4.640 -0.000 0.000 0.195 20 D C 1.869 178.219 176.300 0.084 0.000 0.997 20 D CA 1.733 55.775 54.000 0.071 0.000 0.840 20 D CB -0.908 39.914 40.800 0.037 0.000 0.947 20 D HN 0.302 nan 8.370 nan 0.000 0.452 21 V N -0.648 119.307 119.914 0.068 0.000 2.370 21 V HA -0.301 3.819 4.120 -0.000 0.000 0.252 21 V C 2.102 178.154 176.094 -0.071 0.000 1.068 21 V CA 1.545 63.826 62.300 -0.032 0.000 1.061 21 V CB -1.471 30.278 31.823 -0.123 0.000 0.656 21 V HN -0.016 nan 8.190 nan 0.000 0.455 22 F N 1.264 121.177 119.950 -0.062 0.000 2.664 22 F HA 0.047 4.573 4.527 -0.000 0.000 0.297 22 F C 2.276 178.049 175.800 -0.046 0.000 1.164 22 F CA 1.532 59.490 58.000 -0.069 0.000 1.472 22 F CB -0.574 38.359 39.000 -0.112 0.000 1.108 22 F HN 0.315 nan 8.300 nan 0.000 0.596 23 E N -1.272 118.987 120.200 0.099 0.000 2.498 23 E HA 0.057 4.407 4.350 -0.000 0.000 0.203 23 E C 0.469 177.081 176.600 0.019 0.000 1.013 23 E CA -0.042 56.391 56.400 0.055 0.000 0.927 23 E CB 0.282 30.009 29.700 0.045 0.000 1.012 23 E HN 0.063 nan 8.360 nan 0.000 0.482 24 T N 4.428 118.978 114.554 -0.005 0.000 2.908 24 T HA 0.035 4.385 4.350 -0.000 0.000 0.301 24 T C -2.229 172.463 174.700 -0.014 0.000 1.019 24 T CA -0.873 61.215 62.100 -0.020 0.000 1.152 24 T CB 0.447 69.287 68.868 -0.047 0.000 0.966 24 T HN 0.058 nan 8.240 nan 0.000 0.540 25 P HA 0.060 nan 4.420 nan 0.000 0.264 25 P C -0.334 176.961 177.300 -0.007 0.000 1.193 25 P CA -0.240 62.858 63.100 -0.003 0.000 0.763 25 P CB 0.363 32.062 31.700 -0.002 0.000 0.810 26 V N 5.302 125.215 119.914 -0.002 0.000 2.485 26 V HA 0.033 4.153 4.120 -0.000 0.000 0.287 26 V C 1.259 177.352 176.094 -0.002 0.000 1.022 26 V CA 0.557 62.855 62.300 -0.003 0.000 1.067 26 V CB -0.320 31.506 31.823 0.006 0.000 0.967 26 V HN 0.511 nan 8.190 nan 0.000 0.479 27 R N 3.550 124.046 120.500 -0.006 0.000 2.587 27 R HA 0.251 4.591 4.340 -0.000 0.000 0.283 27 R C 1.391 177.690 176.300 -0.002 0.000 1.472 27 R CA 0.424 56.522 56.100 -0.004 0.000 1.578 27 R CB 0.520 30.816 30.300 -0.007 0.000 1.130 27 R HN 0.832 nan 8.270 nan 0.000 0.602 28 S N 1.022 116.723 115.700 0.002 0.000 2.419 28 S HA -0.231 4.239 4.470 -0.000 0.000 0.235 28 S C 1.373 175.974 174.600 0.002 0.000 1.019 28 S CA 1.521 59.723 58.200 0.003 0.000 0.982 28 S CB -0.236 62.968 63.200 0.007 0.000 0.789 28 S HN 0.703 nan 8.310 nan 0.000 0.490 29 D N 2.224 122.624 120.400 0.001 0.000 2.097 29 D HA -0.139 4.501 4.640 -0.000 0.000 0.197 29 D C 2.149 178.448 176.300 -0.001 0.000 0.984 29 D CA 1.082 55.083 54.000 0.001 0.000 0.826 29 D CB -0.670 40.131 40.800 0.001 0.000 0.973 29 D HN 0.490 nan 8.370 nan 0.000 0.460 30 L N 0.293 121.514 121.223 -0.002 0.000 2.083 30 L HA -0.098 4.242 4.340 -0.000 0.000 0.209 30 L C 2.902 179.770 176.870 -0.004 0.000 1.083 30 L CA 0.689 55.527 54.840 -0.004 0.000 0.752 30 L CB -0.371 41.684 42.059 -0.006 0.000 0.899 30 L HN -0.003 nan 8.230 nan 0.000 0.433 31 I N 0.050 120.617 120.570 -0.004 0.000 2.127 31 I HA -0.233 3.937 4.170 -0.000 0.000 0.241 31 I C 2.694 178.811 176.117 -0.000 0.000 1.075 31 I CA 1.595 62.892 61.300 -0.004 0.000 1.334 31 I CB -1.001 36.997 38.000 -0.003 0.000 1.040 31 I HN 0.276 nan 8.210 nan 0.000 0.405 32 G N 0.782 109.583 108.800 0.001 0.000 2.469 32 G HA2 -0.335 3.625 3.960 -0.000 0.000 0.220 32 G HA3 -0.335 3.625 3.960 -0.000 0.000 0.220 32 G C 1.713 176.615 174.900 0.002 0.000 1.136 32 G CA 1.132 46.233 45.100 0.003 0.000 0.759 32 G HN 0.351 nan 8.290 nan 0.000 0.562 33 K N 0.500 120.901 120.400 0.001 0.000 2.097 33 K HA 0.137 4.457 4.320 -0.000 0.000 0.205 33 K C 2.742 179.343 176.600 0.001 0.000 1.050 33 K CA 1.124 57.412 56.287 0.001 0.000 0.938 33 K CB -0.259 32.241 32.500 0.000 0.000 0.718 33 K HN 0.221 nan 8.250 nan 0.000 0.442 34 A N 0.445 123.265 122.820 -0.000 0.000 1.968 34 A HA -0.052 4.268 4.320 -0.000 0.000 0.217 34 A C 2.126 179.711 177.584 0.001 0.000 1.169 34 A CA 1.229 53.266 52.037 -0.000 0.000 0.638 34 A CB -0.315 18.683 19.000 -0.003 0.000 0.812 34 A HN 0.160 nan 8.150 nan 0.000 0.446 35 V N -0.405 119.511 119.914 0.002 0.000 2.379 35 V HA -0.171 3.949 4.120 -0.000 0.000 0.245 35 V C 2.547 178.644 176.094 0.005 0.000 1.044 35 V CA 1.935 64.238 62.300 0.004 0.000 1.036 35 V CB -0.746 31.080 31.823 0.005 0.000 0.664 35 V HN 0.541 nan 8.190 nan 0.000 0.453 36 R N -0.047 120.456 120.500 0.005 0.000 2.103 36 R HA -0.204 4.136 4.340 -0.000 0.000 0.242 36 R C 2.343 178.647 176.300 0.007 0.000 1.142 36 R CA 1.737 57.840 56.100 0.006 0.000 0.960 36 R CB -0.443 29.860 30.300 0.005 0.000 0.858 36 R HN 0.543 nan 8.270 nan 0.000 0.439 37 A N 0.452 123.276 122.820 0.006 0.000 1.855 37 A HA -0.083 4.237 4.320 -0.000 0.000 0.215 37 A C 2.315 179.903 177.584 0.008 0.000 1.191 37 A CA 1.561 53.602 52.037 0.006 0.000 0.613 37 A CB -0.777 18.226 19.000 0.005 0.000 0.829 37 A HN 0.461 nan 8.150 nan 0.000 0.442 38 A N -0.675 122.149 122.820 0.006 0.000 1.908 38 A HA -0.259 4.061 4.320 -0.000 0.000 0.218 38 A C 2.125 179.714 177.584 0.009 0.000 1.181 38 A CA 1.839 53.880 52.037 0.007 0.000 0.627 38 A CB -0.608 18.396 19.000 0.006 0.000 0.818 38 A HN 0.675 nan 8.150 nan 0.000 0.445 39 Q N -1.078 118.728 119.800 0.009 0.000 2.172 39 Q HA -0.001 4.339 4.340 -0.000 0.000 0.200 39 Q C 2.370 178.378 176.000 0.013 0.000 0.964 39 Q CA 1.112 56.921 55.803 0.010 0.000 0.855 39 Q CB -0.278 28.466 28.738 0.009 0.000 0.918 39 Q HN 0.702 nan 8.270 nan 0.000 0.444 40 A N 1.339 124.167 122.820 0.014 0.000 1.930 40 A HA -0.114 4.206 4.320 -0.000 0.000 0.215 40 A C 1.636 179.232 177.584 0.021 0.000 1.176 40 A CA 0.922 52.971 52.037 0.019 0.000 0.632 40 A CB -0.232 18.779 19.000 0.018 0.000 0.819 40 A HN 0.270 nan 8.150 nan 0.000 0.445 41 N N 0.272 118.982 118.700 0.016 0.000 2.520 41 N HA -0.128 4.612 4.740 -0.000 0.000 0.185 41 N C 1.388 176.908 175.510 0.017 0.000 1.068 41 N CA 1.359 54.419 53.050 0.016 0.000 0.911 41 N CB -0.224 38.270 38.487 0.012 0.000 0.961 41 N HN 0.806 nan 8.380 nan 0.000 0.446 42 R N -0.519 119.991 120.500 0.017 0.000 2.397 42 R HA 0.273 4.613 4.340 -0.000 0.000 0.241 42 R C -0.044 176.269 176.300 0.020 0.000 0.914 42 R CA -0.364 55.746 56.100 0.017 0.000 1.071 42 R CB 0.222 30.530 30.300 0.013 0.000 1.116 42 R HN -0.263 nan 8.270 nan 0.000 0.524 43 K N 2.323 122.739 120.400 0.027 0.000 2.298 43 K HA 0.118 4.438 4.320 -0.000 0.000 0.280 43 K C -0.394 176.237 176.600 0.051 0.000 1.032 43 K CA 0.089 56.398 56.287 0.035 0.000 0.958 43 K CB 0.994 33.522 32.500 0.047 0.000 0.978 43 K HN 0.207 nan 8.250 nan 0.000 0.472 44 Q N 1.474 121.308 119.800 0.056 0.000 2.230 44 Q HA 0.179 4.519 4.340 -0.000 0.000 0.248 44 Q C -0.638 175.452 176.000 0.151 0.000 0.915 44 Q CA -0.801 55.047 55.803 0.076 0.000 0.900 44 Q CB 1.057 29.827 28.738 0.054 0.000 1.229 44 Q HN 0.461 nan 8.270 nan 0.000 0.439 45 D N 1.331 121.808 120.400 0.129 0.000 2.382 45 D HA 0.187 4.827 4.640 -0.000 0.000 0.245 45 D C -0.697 175.738 176.300 0.225 0.000 1.120 45 D CA 0.577 54.661 54.000 0.140 0.000 0.890 45 D CB 0.414 41.246 40.800 0.053 0.000 1.201 45 D HN 0.385 nan 8.370 nan 0.000 0.433 46 Y N -1.167 119.135 120.300 0.004 0.000 2.829 46 Y HA 0.753 5.303 4.550 -0.000 0.000 0.322 46 Y C -0.169 175.734 175.900 0.005 0.000 1.357 46 Y CA -1.137 56.966 58.100 0.005 0.000 1.081 46 Y CB 1.247 39.710 38.460 0.005 0.000 1.339 46 Y HN 0.551 nan 8.280 nan 0.000 0.469 47 G N 0.305 109.126 108.800 0.034 0.000 2.352 47 G HA2 0.425 4.385 3.960 -0.000 0.000 0.305 47 G HA3 0.425 4.385 3.960 -0.000 0.000 0.305 47 G C -1.367 173.551 174.900 0.031 0.000 1.537 47 G CA -0.598 44.455 45.100 -0.078 0.000 0.959 47 G HN 1.230 nan 8.290 nan 0.000 0.668 48 S N 0.332 116.042 115.700 0.017 0.000 2.614 48 S HA 0.516 4.986 4.470 -0.000 0.000 0.265 48 S C 0.199 174.807 174.600 0.013 0.000 1.303 48 S CA -0.311 57.906 58.200 0.028 0.000 1.000 48 S CB 1.553 64.766 63.200 0.022 0.000 0.935 48 S HN 0.797 nan 8.310 nan 0.000 0.551 49 D N 0.855 121.272 120.400 0.027 0.000 2.487 49 D HA -0.025 4.615 4.640 -0.000 0.000 0.243 49 D C 1.176 177.480 176.300 0.006 0.000 1.154 49 D CA 0.147 54.169 54.000 0.037 0.000 0.876 49 D CB 0.566 41.403 40.800 0.062 0.000 1.161 49 D HN 0.580 nan 8.370 nan 0.000 0.478 50 E N 3.206 123.391 120.200 -0.024 0.000 2.171 50 E HA -0.245 4.105 4.350 -0.000 0.000 0.197 50 E C 0.960 177.397 176.600 -0.271 0.000 0.997 50 E CA 1.244 57.545 56.400 -0.165 0.000 0.810 50 E CB -0.121 29.437 29.700 -0.238 0.000 0.738 50 E HN 0.685 nan 8.360 nan 0.000 0.467 51 Y N 0.016 120.313 120.300 -0.006 0.000 2.485 51 Y HA 0.323 4.873 4.550 -0.000 0.000 0.260 51 Y C 0.780 176.677 175.900 -0.006 0.000 1.173 51 Y CA -0.373 57.722 58.100 -0.007 0.000 1.252 51 Y CB 0.538 38.994 38.460 -0.006 0.000 1.123 51 Y HN -0.137 nan 8.280 nan 0.000 0.524 52 A N 0.451 123.332 122.820 0.101 0.000 2.522 52 A HA 0.391 4.711 4.320 -0.000 0.000 0.256 52 A C 1.588 179.201 177.584 0.049 0.000 1.086 52 A CA 1.012 53.089 52.037 0.067 0.000 0.763 52 A CB -0.785 18.239 19.000 0.040 0.000 1.024 52 A HN 0.894 nan 8.150 nan 0.000 0.502 53 G N 1.283 110.113 108.800 0.049 0.000 2.225 53 G HA2 -0.253 3.707 3.960 -0.000 0.000 0.254 53 G HA3 -0.253 3.707 3.960 -0.000 0.000 0.254 53 G C 0.627 175.553 174.900 0.043 0.000 0.988 53 G CA 0.540 45.661 45.100 0.034 0.000 0.625 53 G HN 0.851 nan 8.290 nan 0.000 0.527 54 L N -0.203 121.067 121.223 0.080 0.000 2.585 54 L HA 0.303 4.643 4.340 -0.000 0.000 0.226 54 L C 1.679 178.605 176.870 0.094 0.000 1.113 54 L CA -0.177 54.723 54.840 0.100 0.000 0.876 54 L CB 0.190 42.352 42.059 0.171 0.000 1.072 54 L HN 0.071 nan 8.230 nan 0.000 0.468 55 R N 0.755 121.297 120.500 0.069 0.000 4.154 55 R HA 0.160 4.500 4.340 -0.000 0.000 0.186 55 R C -0.157 176.147 176.300 0.006 0.000 1.750 55 R CA 0.139 56.251 56.100 0.019 0.000 1.431 55 R CB -0.101 30.201 30.300 0.003 0.000 1.383 55 R HN -0.043 nan 8.270 nan 0.000 0.788 56 T N -0.193 114.365 114.554 0.006 0.000 2.893 56 T HA 0.279 4.629 4.350 -0.000 0.000 0.337 56 T C -2.506 172.188 174.700 -0.010 0.000 1.587 56 T CA -1.146 60.953 62.100 -0.003 0.000 1.066 56 T CB 1.679 70.548 68.868 0.001 0.000 1.414 56 T HN 0.192 nan 8.240 nan 0.000 0.488 57 P HA 0.439 nan 4.420 nan 0.000 0.266 57 P C 0.208 177.480 177.300 -0.047 0.000 1.561 57 P CA -0.191 62.891 63.100 -0.030 0.000 1.089 57 P CB -0.212 31.469 31.700 -0.032 0.000 1.534 58 A N 0.854 123.650 122.820 -0.040 0.000 2.587 58 A HA 0.056 4.376 4.320 -0.000 0.000 0.233 58 A C 0.326 177.857 177.584 -0.090 0.000 1.049 58 A CA 0.696 52.697 52.037 -0.059 0.000 0.754 58 A CB -0.022 18.960 19.000 -0.030 0.000 0.977 58 A HN 0.299 nan 8.150 nan 0.000 0.509 59 E N 0.310 120.415 120.200 -0.159 0.000 2.416 59 E HA 0.471 4.821 4.350 -0.000 0.000 0.273 59 E C -1.056 175.381 176.600 -0.273 0.000 0.935 59 E CA -0.733 55.547 56.400 -0.200 0.000 0.784 59 E CB 2.094 31.649 29.700 -0.241 0.000 1.301 59 E HN 0.567 nan 8.360 nan 0.000 0.454 60 S N 0.657 116.234 115.700 -0.205 0.000 2.480 60 S HA 0.257 4.727 4.470 -0.000 0.000 0.286 60 S C 0.242 174.715 174.600 -0.211 0.000 1.180 60 S CA -0.492 57.623 58.200 -0.142 0.000 1.075 60 S CB 0.178 63.359 63.200 -0.032 0.000 0.996 60 S HN 0.469 nan 8.310 nan 0.000 0.487 61 F N 4.028 123.944 119.950 -0.056 0.000 2.451 61 F HA 0.213 4.740 4.527 -0.000 0.000 0.299 61 F C 1.953 177.669 175.800 -0.140 0.000 1.101 61 F CA 0.932 58.889 58.000 -0.071 0.000 1.436 61 F CB -0.623 38.353 39.000 -0.040 0.000 1.074 61 F HN 0.968 nan 8.300 nan 0.000 0.553 62 G N -0.232 108.502 108.800 -0.110 0.000 2.584 62 G HA2 -0.219 3.741 3.960 -0.000 0.000 0.229 62 G HA3 -0.219 3.741 3.960 -0.000 0.000 0.229 62 G C -0.127 174.564 174.900 -0.348 0.000 1.320 62 G CA -0.499 44.321 45.100 -0.467 0.000 0.891 62 G HN 0.246 nan 8.290 nan 0.000 0.573 63 S N 0.001 115.570 115.700 -0.218 0.000 2.645 63 S HA 0.627 5.097 4.470 -0.000 0.000 0.266 63 S C 1.418 176.043 174.600 0.042 0.000 1.258 63 S CA 1.227 59.470 58.200 0.073 0.000 0.990 63 S CB 1.212 64.493 63.200 0.135 0.000 0.967 63 S HN 2.636 nan 8.310 nan 0.000 0.556 64 G N 1.010 109.842 108.800 0.053 0.000 2.481 64 G HA2 -0.185 3.775 3.960 -0.000 0.000 0.200 64 G HA3 -0.185 3.775 3.960 -0.000 0.000 0.200 64 G C 0.409 175.310 174.900 0.002 0.000 1.012 64 G CA -0.075 45.039 45.100 0.024 0.000 0.676 64 G HN 0.731 nan 8.290 nan 0.000 0.488 65 R N 0.725 121.222 120.500 -0.006 0.000 2.652 65 R HA 0.526 4.866 4.340 -0.000 0.000 0.372 65 R C 1.279 177.565 176.300 -0.024 0.000 1.104 65 R CA 0.474 56.547 56.100 -0.045 0.000 1.072 65 R CB 0.252 30.474 30.300 -0.130 0.000 1.367 65 R HN 1.463 nan 8.270 nan 0.000 0.577 66 G N 1.321 110.127 108.800 0.011 0.000 2.341 66 G HA2 -0.359 3.601 3.960 -0.000 0.000 0.292 66 G HA3 -0.359 3.601 3.960 -0.000 0.000 0.292 66 G C -0.328 174.585 174.900 0.021 0.000 1.021 66 G CA 0.739 45.848 45.100 0.016 0.000 0.905 66 G HN 0.550 nan 8.290 nan 0.000 0.508 67 Q N -0.959 118.870 119.800 0.048 0.000 2.377 67 Q HA 0.745 5.085 4.340 -0.000 0.000 0.271 67 Q C 0.352 176.429 176.000 0.128 0.000 1.077 67 Q CA -0.152 55.689 55.803 0.063 0.000 0.820 67 Q CB 1.699 30.463 28.738 0.044 0.000 1.347 67 Q HN 0.896 nan 8.270 nan 0.000 0.444 68 A N 1.605 124.485 122.820 0.101 0.000 2.445 68 A HA 0.130 4.450 4.320 -0.000 0.000 0.242 68 A C -0.815 176.904 177.584 0.224 0.000 1.075 68 A CA 0.030 52.126 52.037 0.099 0.000 0.777 68 A CB -0.011 19.016 19.000 0.045 0.000 1.013 68 A HN 0.879 nan 8.150 nan 0.000 0.493 69 H N 0.960 120.058 119.070 0.047 0.000 3.392 69 H HA 0.308 4.864 4.556 -0.000 0.000 0.253 69 H C -0.780 174.574 175.328 0.044 0.000 1.682 69 H CA -0.428 55.652 56.048 0.053 0.000 1.535 69 H CB -0.301 29.483 29.762 0.036 0.000 1.823 69 H HN 0.270 nan 8.280 nan 0.000 0.576 70 V N 4.109 124.124 119.914 0.168 0.000 2.540 70 V HA 0.194 4.314 4.120 -0.000 0.000 0.302 70 V C -2.117 174.025 176.094 0.081 0.000 1.035 70 V CA -2.375 59.986 62.300 0.102 0.000 0.873 70 V CB 1.966 33.840 31.823 0.086 0.000 0.992 70 V HN 0.466 nan 8.190 nan 0.000 0.428 71 P HA 0.229 nan 4.420 nan 0.000 0.264 71 P C -0.689 176.619 177.300 0.014 0.000 1.193 71 P CA 0.209 63.305 63.100 -0.006 0.000 0.763 71 P CB 0.413 32.105 31.700 -0.014 0.000 0.810 72 K N 2.224 122.620 120.400 -0.006 0.000 2.443 72 K HA 0.751 5.071 4.320 -0.000 0.000 0.251 72 K C -1.402 175.202 176.600 0.006 0.000 0.972 72 K CA -0.939 55.379 56.287 0.052 0.000 0.833 72 K CB 1.919 34.538 32.500 0.197 0.000 1.317 72 K HN 0.186 nan 8.250 nan 0.000 0.441 73 L N 1.761 123.008 121.223 0.040 0.000 2.505 73 L HA 0.309 4.649 4.340 -0.000 0.000 0.266 73 L C -1.395 175.507 176.870 0.054 0.000 0.954 73 L CA 0.081 54.936 54.840 0.025 0.000 0.852 73 L CB 1.785 43.845 42.059 0.001 0.000 1.282 73 L HN 0.677 nan 8.230 nan 0.000 0.403 74 D N 4.129 124.569 120.400 0.067 0.000 2.772 74 D HA -0.176 4.464 4.640 -0.000 0.000 0.233 74 D C 1.099 177.444 176.300 0.075 0.000 1.143 74 D CA 1.757 55.796 54.000 0.064 0.000 0.700 74 D CB -1.073 39.750 40.800 0.038 0.000 1.076 74 D HN 1.260 nan 8.370 nan 0.000 0.430 75 G N -0.283 108.588 108.800 0.119 0.000 2.166 75 G HA2 -0.396 3.564 3.960 -0.000 0.000 0.260 75 G HA3 -0.396 3.564 3.960 -0.000 0.000 0.260 75 G C 0.350 175.299 174.900 0.081 0.000 0.986 75 G CA 0.715 45.879 45.100 0.107 0.000 0.683 75 G HN 0.608 nan 8.290 nan 0.000 0.527 76 R N 0.219 120.764 120.500 0.076 0.000 2.437 76 R HA 0.691 5.031 4.340 -0.000 0.000 0.310 76 R C 0.671 177.006 176.300 0.057 0.000 0.955 76 R CA 0.098 56.230 56.100 0.055 0.000 0.851 76 R CB 0.995 31.318 30.300 0.038 0.000 1.161 76 R HN 0.580 nan 8.270 nan 0.000 0.446 77 A N 3.639 126.491 122.820 0.054 0.000 2.425 77 A HA 0.429 4.749 4.320 -0.000 0.000 0.242 77 A C -0.168 177.436 177.584 0.032 0.000 1.077 77 A CA 0.251 52.318 52.037 0.049 0.000 0.781 77 A CB 0.447 19.475 19.000 0.046 0.000 1.020 77 A HN 0.849 nan 8.150 nan 0.000 0.494 78 R N -1.027 119.488 120.500 0.025 0.000 2.741 78 R HA 0.522 4.862 4.340 -0.000 0.000 0.274 78 R C 0.759 177.066 176.300 0.011 0.000 1.029 78 R CA -0.205 55.905 56.100 0.016 0.000 0.880 78 R CB 1.021 31.329 30.300 0.014 0.000 1.264 78 R HN 1.006 nan 8.270 nan 0.000 0.465 79 R N -0.438 120.067 120.500 0.009 0.000 1.300 79 R HA -0.227 4.113 4.340 -0.000 0.000 0.029 79 R C -0.151 176.148 176.300 -0.001 0.000 0.959 79 R CA 2.037 58.140 56.100 0.006 0.000 1.961 79 R CB -1.999 28.303 30.300 0.004 0.000 0.177 79 R HN 0.466 nan 8.270 nan 0.000 0.727 80 V N 0.323 120.236 119.914 -0.002 0.000 2.790 80 V HA -0.019 4.101 4.120 -0.000 0.000 0.304 80 V C -1.507 174.580 176.094 -0.011 0.000 1.142 80 V CA 0.275 62.570 62.300 -0.007 0.000 1.282 80 V CB 0.410 32.234 31.823 0.003 0.000 0.877 80 V HN 0.433 nan 8.190 nan 0.000 0.504 81 P HA -0.196 nan 4.420 nan 0.000 0.217 81 P C 1.536 178.827 177.300 -0.014 0.000 1.148 81 P CA 1.866 64.948 63.100 -0.029 0.000 0.834 81 P CB -0.043 31.626 31.700 -0.052 0.000 0.783 82 Q N -0.971 118.825 119.800 -0.007 0.000 2.403 82 Q HA 0.154 4.494 4.340 -0.000 0.000 0.203 82 Q C 0.224 176.228 176.000 0.006 0.000 0.932 82 Q CA 0.196 56.000 55.803 0.001 0.000 0.945 82 Q CB -0.097 28.643 28.738 0.003 0.000 1.045 82 Q HN 0.037 nan 8.270 nan 0.000 0.511 83 A N 0.892 123.716 122.820 0.007 0.000 2.317 83 A HA 0.545 4.865 4.320 -0.000 0.000 0.327 83 A C -0.216 177.375 177.584 0.010 0.000 1.178 83 A CA -0.660 51.384 52.037 0.012 0.000 0.817 83 A CB 1.390 20.400 19.000 0.016 0.000 1.189 83 A HN 0.113 nan 8.150 nan 0.000 0.489 84 V N 3.960 123.881 119.914 0.012 0.000 2.617 84 V HA 0.104 4.224 4.120 -0.000 0.000 0.304 84 V C 0.594 176.695 176.094 0.012 0.000 1.040 84 V CA 0.604 62.911 62.300 0.012 0.000 1.149 84 V CB 0.227 32.057 31.823 0.012 0.000 0.914 84 V HN 1.040 nan 8.190 nan 0.000 0.487 85 K N 0.996 121.403 120.400 0.012 0.000 3.548 85 K HA -0.135 4.185 4.320 -0.000 0.000 0.296 85 K C 0.583 177.191 176.600 0.012 0.000 1.324 85 K CA 1.142 57.437 56.287 0.013 0.000 0.976 85 K CB -1.973 30.536 32.500 0.014 0.000 1.294 85 K HN 1.031 nan 8.250 nan 0.000 0.464 86 G N 1.303 110.108 108.800 0.008 0.000 2.580 86 G HA2 0.403 4.363 3.960 -0.000 0.000 0.278 86 G HA3 0.403 4.363 3.960 -0.000 0.000 0.278 86 G C 0.236 175.135 174.900 -0.001 0.000 1.212 86 G CA -0.283 44.820 45.100 0.004 0.000 0.939 86 G HN 0.327 nan 8.290 nan 0.000 0.513 87 R N -1.077 119.418 120.500 -0.009 0.000 2.738 87 R HA 0.354 4.694 4.340 -0.000 0.000 0.268 87 R C 0.044 176.324 176.300 -0.033 0.000 1.062 87 R CA -0.224 55.864 56.100 -0.020 0.000 1.158 87 R CB 0.376 30.656 30.300 -0.034 0.000 1.046 87 R HN 0.273 nan 8.270 nan 0.000 0.493 88 S N 0.841 116.520 115.700 -0.035 0.000 2.416 88 S HA 0.276 4.746 4.470 -0.000 0.000 0.287 88 S C 1.308 175.858 174.600 -0.084 0.000 1.139 88 S CA 0.002 58.180 58.200 -0.037 0.000 1.058 88 S CB 0.811 64.002 63.200 -0.015 0.000 0.967 88 S HN 0.713 nan 8.310 nan 0.000 0.495 89 A N 4.943 127.690 122.820 -0.122 0.000 1.881 89 A HA -0.132 4.188 4.320 -0.000 0.000 0.219 89 A C 0.834 178.131 177.584 -0.478 0.000 1.215 89 A CA 1.561 53.426 52.037 -0.285 0.000 0.648 89 A CB -0.504 18.336 19.000 -0.266 0.000 0.832 89 A HN 0.911 nan 8.150 nan 0.000 0.455 90 H N -0.861 118.199 119.070 -0.017 0.000 2.607 90 H HA 0.370 4.926 4.556 -0.000 0.000 0.248 90 H C -2.576 172.737 175.328 -0.024 0.000 1.355 90 H CA -1.638 54.396 56.048 -0.024 0.000 1.524 90 H CB 0.521 30.271 29.762 -0.020 0.000 1.563 90 H HN 0.490 nan 8.280 nan 0.000 0.509 91 P HA 0.383 nan 4.420 nan 0.000 0.287 91 P C -2.784 174.504 177.300 -0.019 0.000 1.296 91 P CA -1.880 61.229 63.100 0.015 0.000 0.811 91 P CB 0.909 32.605 31.700 -0.007 0.000 1.211 92 P HA 0.246 nan 4.420 nan 0.000 0.269 92 P C -0.645 176.529 177.300 -0.210 0.000 1.209 92 P CA 0.249 63.233 63.100 -0.194 0.000 0.776 92 P CB 0.325 31.878 31.700 -0.246 0.000 0.876 93 K N 0.912 121.155 120.400 -0.261 0.000 2.427 93 K HA 0.311 4.631 4.320 -0.000 0.000 0.252 93 K C 0.800 177.281 176.600 -0.197 0.000 0.931 93 K CA -0.620 55.559 56.287 -0.179 0.000 0.793 93 K CB 1.487 33.921 32.500 -0.109 0.000 1.211 93 K HN 0.162 nan 8.250 nan 0.000 0.426 94 T N 1.632 116.108 114.554 -0.130 0.000 2.746 94 T HA -0.131 4.219 4.350 -0.000 0.000 0.267 94 T C 0.987 175.647 174.700 -0.068 0.000 1.039 94 T CA 1.739 63.787 62.100 -0.087 0.000 1.142 94 T CB -0.053 68.790 68.868 -0.041 0.000 0.866 94 T HN 0.564 nan 8.240 nan 0.000 0.444 95 E N 1.169 121.332 120.200 -0.062 0.000 2.267 95 E HA -0.018 4.332 4.350 -0.000 0.000 0.197 95 E C 0.975 177.547 176.600 -0.047 0.000 0.998 95 E CA 0.542 56.915 56.400 -0.045 0.000 0.830 95 E CB -0.147 29.529 29.700 -0.041 0.000 0.751 95 E HN 0.429 nan 8.360 nan 0.000 0.491 96 K N 1.847 122.206 120.400 -0.068 0.000 2.448 96 K HA -0.056 4.264 4.320 -0.000 0.000 0.278 96 K C -0.474 176.102 176.600 -0.039 0.000 1.009 96 K CA -0.127 56.124 56.287 -0.061 0.000 0.995 96 K CB 0.461 32.906 32.500 -0.091 0.000 0.917 96 K HN -0.163 nan 8.250 nan 0.000 0.481 97 D N 4.027 124.412 120.400 -0.025 0.000 2.365 97 D HA 0.091 4.731 4.640 -0.000 0.000 0.237 97 D C -0.178 176.120 176.300 -0.004 0.000 1.190 97 D CA -0.097 53.897 54.000 -0.011 0.000 0.867 97 D CB 0.622 41.417 40.800 -0.009 0.000 1.050 97 D HN 0.505 nan 8.370 nan 0.000 0.491 98 R N 1.702 122.206 120.500 0.008 0.000 2.466 98 R HA 0.150 4.490 4.340 -0.000 0.000 0.279 98 R C 0.556 176.870 176.300 0.023 0.000 0.976 98 R CA -0.356 55.757 56.100 0.022 0.000 1.081 98 R CB 0.306 30.635 30.300 0.048 0.000 1.215 98 R HN 0.345 nan 8.270 nan 0.000 0.546 99 S N -0.034 115.675 115.700 0.015 0.000 2.690 99 S HA 0.585 5.055 4.470 -0.000 0.000 0.291 99 S C -0.161 174.445 174.600 0.010 0.000 1.138 99 S CA -0.817 57.391 58.200 0.014 0.000 1.013 99 S CB 1.447 64.654 63.200 0.011 0.000 1.053 99 S HN 0.072 nan 8.310 nan 0.000 0.539 100 L N 1.443 122.671 121.223 0.009 0.000 2.362 100 L HA 0.554 4.894 4.340 -0.000 0.000 0.275 100 L C -0.796 176.077 176.870 0.005 0.000 0.998 100 L CA -0.829 54.014 54.840 0.006 0.000 0.820 100 L CB 1.873 43.936 42.059 0.007 0.000 1.270 100 L HN 0.637 nan 8.230 nan 0.000 0.415 101 D N 1.991 122.393 120.400 0.003 0.000 2.348 101 D HA 0.706 5.346 4.640 -0.000 0.000 0.249 101 D C -1.081 175.220 176.300 0.002 0.000 1.110 101 D CA 0.032 54.034 54.000 0.002 0.000 0.967 101 D CB 1.707 42.508 40.800 0.001 0.000 1.139 101 D HN 0.111 nan 8.370 nan 0.000 0.466 102 L N 1.890 123.114 121.223 0.001 0.000 2.676 102 L HA 0.303 4.643 4.340 -0.000 0.000 0.262 102 L C -1.596 175.274 176.870 -0.000 0.000 0.932 102 L CA -0.640 54.200 54.840 0.000 0.000 0.932 102 L CB 1.544 43.603 42.059 0.001 0.000 1.355 102 L HN 0.220 nan 8.230 nan 0.000 0.421 103 N N 3.193 121.893 118.700 -0.001 0.000 2.412 103 N HA 0.038 4.778 4.740 -0.000 0.000 0.254 103 N C 0.644 176.153 175.510 -0.001 0.000 1.232 103 N CA 0.042 53.092 53.050 -0.001 0.000 0.880 103 N CB 0.680 39.166 38.487 -0.001 0.000 1.076 103 N HN 0.580 nan 8.380 nan 0.000 0.458 104 D N 2.230 122.629 120.400 -0.001 0.000 2.133 104 D HA -0.183 4.457 4.640 -0.000 0.000 0.195 104 D C 1.240 177.538 176.300 -0.003 0.000 0.997 104 D CA 1.457 55.456 54.000 -0.001 0.000 0.840 104 D CB 0.234 41.033 40.800 -0.000 0.000 0.947 104 D HN 0.522 nan 8.370 nan 0.000 0.452 105 K N 0.612 121.010 120.400 -0.003 0.000 2.032 105 K HA -0.160 4.160 4.320 -0.000 0.000 0.209 105 K C 2.176 178.773 176.600 -0.006 0.000 1.048 105 K CA 0.977 57.262 56.287 -0.004 0.000 0.927 105 K CB -0.117 32.381 32.500 -0.003 0.000 0.712 105 K HN 0.135 nan 8.250 nan 0.000 0.441 106 E N 0.519 120.716 120.200 -0.005 0.000 2.077 106 E HA -0.209 4.141 4.350 -0.000 0.000 0.193 106 E C 2.181 178.777 176.600 -0.007 0.000 0.989 106 E CA 1.052 57.449 56.400 -0.005 0.000 0.800 106 E CB 0.118 29.816 29.700 -0.004 0.000 0.746 106 E HN 0.155 nan 8.360 nan 0.000 0.452 107 R N 0.283 120.779 120.500 -0.006 0.000 2.062 107 R HA -0.145 4.195 4.340 -0.000 0.000 0.229 107 R C 2.271 178.565 176.300 -0.010 0.000 1.128 107 R CA 1.607 57.704 56.100 -0.006 0.000 0.960 107 R CB -0.004 30.294 30.300 -0.004 0.000 0.855 107 R HN 0.213 nan 8.270 nan 0.000 0.432 108 Q N 0.322 120.116 119.800 -0.009 0.000 2.124 108 Q HA -0.186 4.154 4.340 -0.000 0.000 0.202 108 Q C 2.098 178.087 176.000 -0.019 0.000 0.977 108 Q CA 1.274 57.070 55.803 -0.013 0.000 0.850 108 Q CB -0.170 28.562 28.738 -0.009 0.000 0.901 108 Q HN 0.237 nan 8.270 nan 0.000 0.429 109 L N 0.713 121.926 121.223 -0.017 0.000 2.083 109 L HA -0.092 4.248 4.340 -0.000 0.000 0.209 109 L C 2.090 178.944 176.870 -0.025 0.000 1.083 109 L CA 2.045 56.873 54.840 -0.021 0.000 0.752 109 L CB -0.820 41.230 42.059 -0.015 0.000 0.899 109 L HN 0.114 nan 8.230 nan 0.000 0.433 110 A N -1.414 121.394 122.820 -0.020 0.000 1.968 110 A HA -0.065 4.255 4.320 -0.000 0.000 0.217 110 A C 2.229 179.795 177.584 -0.030 0.000 1.169 110 A CA 1.527 53.551 52.037 -0.021 0.000 0.638 110 A CB -0.840 18.152 19.000 -0.014 0.000 0.812 110 A HN 0.300 nan 8.150 nan 0.000 0.446 111 V N 0.054 119.949 119.914 -0.031 0.000 2.307 111 V HA -0.268 3.852 4.120 -0.000 0.000 0.245 111 V C 2.626 178.679 176.094 -0.068 0.000 1.045 111 V CA 2.276 64.553 62.300 -0.038 0.000 1.024 111 V CB -0.803 31.003 31.823 -0.029 0.000 0.651 111 V HN 0.542 nan 8.190 nan 0.000 0.449 112 R N -0.115 120.342 120.500 -0.072 0.000 2.081 112 R HA -0.137 4.203 4.340 -0.000 0.000 0.235 112 R C 2.673 178.900 176.300 -0.121 0.000 1.131 112 R CA 1.622 57.656 56.100 -0.109 0.000 0.960 112 R CB -0.630 29.623 30.300 -0.078 0.000 0.856 112 R HN 0.443 nan 8.270 nan 0.000 0.436 113 S N 0.305 115.959 115.700 -0.076 0.000 2.368 113 S HA -0.111 4.359 4.470 -0.000 0.000 0.225 113 S C 2.029 176.589 174.600 -0.067 0.000 1.030 113 S CA 1.152 59.315 58.200 -0.062 0.000 0.999 113 S CB -0.136 63.043 63.200 -0.035 0.000 0.844 113 S HN 0.450 nan 8.310 nan 0.000 0.459 114 A N 1.231 124.014 122.820 -0.061 0.000 1.933 114 A HA 0.028 4.348 4.320 -0.000 0.000 0.218 114 A C 2.059 179.599 177.584 -0.074 0.000 1.175 114 A CA 1.268 53.276 52.037 -0.047 0.000 0.628 114 A CB -0.752 18.229 19.000 -0.032 0.000 0.814 114 A HN 0.503 nan 8.150 nan 0.000 0.444 115 L N -0.193 120.940 121.223 -0.149 0.000 1.989 115 L HA -0.143 4.197 4.340 -0.000 0.000 0.211 115 L C 2.913 179.558 176.870 -0.376 0.000 1.071 115 L CA 2.140 56.798 54.840 -0.303 0.000 0.749 115 L CB -1.241 40.525 42.059 -0.489 0.000 0.890 115 L HN 0.398 nan 8.230 nan 0.000 0.431 116 A N -0.939 121.700 122.820 -0.301 0.000 1.908 116 A HA -0.163 4.157 4.320 -0.000 0.000 0.218 116 A C 2.388 179.973 177.584 0.001 0.000 1.181 116 A CA 1.821 53.781 52.037 -0.128 0.000 0.627 116 A CB -1.003 17.951 19.000 -0.077 0.000 0.818 116 A HN 0.483 nan 8.150 nan 0.000 0.445 117 A N -1.180 121.632 122.820 -0.013 0.000 2.076 117 A HA -0.070 4.250 4.320 -0.000 0.000 0.220 117 A C 2.156 179.767 177.584 0.044 0.000 1.160 117 A CA 2.100 54.149 52.037 0.020 0.000 0.653 117 A CB -1.091 17.916 19.000 0.012 0.000 0.801 117 A HN 0.433 nan 8.150 nan 0.000 0.455 118 T N -0.070 114.523 114.554 0.065 0.000 2.867 118 T HA 0.071 4.421 4.350 -0.000 0.000 0.268 118 T C 1.675 176.445 174.700 0.116 0.000 1.057 118 T CA 1.227 63.391 62.100 0.107 0.000 1.136 118 T CB -0.201 68.807 68.868 0.233 0.000 0.874 118 T HN 0.551 nan 8.240 nan 0.000 0.466 119 A N 1.122 124.047 122.820 0.175 0.000 2.359 119 A HA 0.174 4.493 4.320 -0.000 0.000 0.240 119 A C 0.524 178.143 177.584 0.058 0.000 1.306 119 A CA -0.161 51.942 52.037 0.109 0.000 0.898 119 A CB -0.027 19.073 19.000 0.166 0.000 0.956 119 A HN 0.251 nan 8.150 nan 0.000 0.497 120 D N 0.222 120.655 120.400 0.055 0.000 2.438 120 D HA 0.499 5.139 4.640 -0.000 0.000 0.257 120 D C 1.135 177.478 176.300 0.071 0.000 1.148 120 D CA 0.318 54.350 54.000 0.055 0.000 0.902 120 D CB 1.131 41.963 40.800 0.053 0.000 1.062 120 D HN 0.089 nan 8.370 nan 0.000 0.518 121 A N 3.769 126.641 122.820 0.087 0.000 1.997 121 A HA -0.236 4.084 4.320 -0.000 0.000 0.221 121 A C 1.667 179.372 177.584 0.203 0.000 1.172 121 A CA 1.516 53.657 52.037 0.173 0.000 0.645 121 A CB -0.051 19.057 19.000 0.181 0.000 0.813 121 A HN 0.550 nan 8.150 nan 0.000 0.454 122 D N -0.269 120.203 120.400 0.120 0.000 2.091 122 D HA -0.061 4.579 4.640 -0.000 0.000 0.199 122 D C 2.064 178.427 176.300 0.105 0.000 0.980 122 D CA 0.955 55.013 54.000 0.097 0.000 0.831 122 D CB -0.362 40.474 40.800 0.060 0.000 0.987 122 D HN 0.446 nan 8.370 nan 0.000 0.460 123 L N 0.934 122.211 121.223 0.090 0.000 1.971 123 L HA -0.204 4.136 4.340 -0.000 0.000 0.215 123 L C 2.657 179.601 176.870 0.123 0.000 1.072 123 L CA 0.961 55.852 54.840 0.085 0.000 0.758 123 L CB -0.503 41.595 42.059 0.065 0.000 0.889 123 L HN -0.063 nan 8.230 nan 0.000 0.433 124 V N -0.034 119.962 119.914 0.137 0.000 2.439 124 V HA -0.358 3.762 4.120 -0.000 0.000 0.253 124 V C 2.605 178.904 176.094 0.341 0.000 1.074 124 V CA 1.927 64.332 62.300 0.175 0.000 1.076 124 V CB -1.069 30.770 31.823 0.026 0.000 0.664 124 V HN 0.547 nan 8.190 nan 0.000 0.461 125 A N -0.541 122.478 122.820 0.331 0.000 1.930 125 A HA -0.145 4.175 4.320 -0.000 0.000 0.215 125 A C 2.015 179.687 177.584 0.147 0.000 1.176 125 A CA 1.441 53.638 52.037 0.266 0.000 0.632 125 A CB -0.407 18.658 19.000 0.109 0.000 0.819 125 A HN 0.521 nan 8.150 nan 0.000 0.445 126 D N -0.348 120.121 120.400 0.115 0.000 2.097 126 D HA -0.145 4.495 4.640 -0.000 0.000 0.197 126 D C 1.993 178.333 176.300 0.067 0.000 0.984 126 D CA 1.104 55.146 54.000 0.070 0.000 0.826 126 D CB -0.384 40.449 40.800 0.056 0.000 0.973 126 D HN 0.445 nan 8.370 nan 0.000 0.460 127 R N -0.033 120.527 120.500 0.100 0.000 2.211 127 R HA -0.163 4.177 4.340 -0.000 0.000 0.240 127 R C 1.214 177.515 176.300 0.001 0.000 1.144 127 R CA 1.600 57.746 56.100 0.078 0.000 0.992 127 R CB 0.012 30.407 30.300 0.160 0.000 0.869 127 R HN 0.346 nan 8.270 nan 0.000 0.462 128 G N -1.614 107.201 108.800 0.025 0.000 2.296 128 G HA2 -0.203 3.757 3.960 -0.000 0.000 0.188 128 G HA3 -0.203 3.757 3.960 -0.000 0.000 0.188 128 G C -0.459 174.411 174.900 -0.049 0.000 1.000 128 G CA 0.016 45.087 45.100 -0.049 0.000 0.672 128 G HN 0.498 nan 8.290 nan 0.000 0.483 129 H N 1.540 120.680 119.070 0.116 0.000 2.948 129 H HA 0.455 5.011 4.556 -0.000 0.000 0.351 129 H C 0.039 175.520 175.328 0.254 0.000 1.079 129 H CA 0.674 56.824 56.048 0.169 0.000 1.407 129 H CB 0.642 30.498 29.762 0.157 0.000 1.373 129 H HN 0.074 nan 8.280 nan 0.000 0.605 130 E N 3.332 123.732 120.200 0.332 0.000 2.133 130 E HA 0.302 4.652 4.350 -0.000 0.000 0.274 130 E C -0.859 175.948 176.600 0.344 0.000 0.930 130 E CA -0.430 56.093 56.400 0.206 0.000 0.770 130 E CB 0.916 30.669 29.700 0.087 0.000 1.104 130 E HN 0.523 nan 8.360 nan 0.000 0.403 131 F N -0.740 119.223 119.950 0.022 0.000 2.799 131 F HA 0.401 4.928 4.527 -0.000 0.000 0.316 131 F C -1.044 174.757 175.800 0.003 0.000 1.155 131 F CA -0.990 57.014 58.000 0.006 0.000 0.916 131 F CB 1.362 40.354 39.000 -0.013 0.000 1.294 131 F HN -0.011 nan 8.300 nan 0.000 0.447 132 D N 2.408 122.844 120.400 0.060 0.000 2.634 132 D HA 0.242 4.882 4.640 -0.000 0.000 0.318 132 D C -0.780 175.569 176.300 0.080 0.000 1.226 132 D CA -0.041 53.940 54.000 -0.032 0.000 0.899 132 D CB 1.179 41.973 40.800 -0.009 0.000 1.025 132 D HN 0.601 nan 8.370 nan 0.000 0.501 133 R N 0.342 120.966 120.500 0.206 0.000 2.836 133 R HA 0.276 4.616 4.340 -0.000 0.000 0.269 133 R C -0.406 176.020 176.300 0.210 0.000 1.010 133 R CA -0.488 55.741 56.100 0.216 0.000 0.930 133 R CB 2.067 32.512 30.300 0.241 0.000 1.218 133 R HN -0.164 nan 8.270 nan 0.000 0.473 134 D N 0.345 120.826 120.400 0.135 0.000 2.525 134 D HA 0.045 4.685 4.640 -0.000 0.000 0.248 134 D C -0.405 175.954 176.300 0.099 0.000 1.000 134 D CA 0.641 54.707 54.000 0.110 0.000 0.923 134 D CB 0.596 41.436 40.800 0.067 0.000 1.101 134 D HN 0.464 nan 8.370 nan 0.000 0.493 135 E N 0.627 120.869 120.200 0.071 0.000 2.349 135 E HA 0.496 4.846 4.350 -0.000 0.000 0.262 135 E C -0.617 175.978 176.600 -0.008 0.000 1.088 135 E CA -0.366 56.054 56.400 0.032 0.000 0.899 135 E CB 2.550 32.275 29.700 0.041 0.000 1.044 135 E HN -0.253 nan 8.360 nan 0.000 0.420 136 V N 2.277 122.164 119.914 -0.045 0.000 3.036 136 V HA 0.223 4.343 4.120 -0.000 0.000 0.280 136 V C -2.477 173.561 176.094 -0.093 0.000 1.497 136 V CA -1.451 60.789 62.300 -0.099 0.000 0.982 136 V CB 2.404 34.145 31.823 -0.136 0.000 1.171 136 V HN 0.632 nan 8.190 nan 0.000 0.444 137 P HA 0.215 nan 4.420 nan 0.000 0.273 137 P C -0.617 176.626 177.300 -0.094 0.000 1.250 137 P CA 0.015 63.077 63.100 -0.063 0.000 0.793 137 P CB 0.828 32.590 31.700 0.103 0.000 1.011 138 V N 1.613 121.467 119.914 -0.100 0.000 2.389 138 V HA 0.093 4.213 4.120 -0.000 0.000 0.264 138 V C 0.710 176.773 176.094 -0.051 0.000 1.049 138 V CA -0.312 61.903 62.300 -0.141 0.000 0.932 138 V CB 0.794 32.469 31.823 -0.247 0.000 1.011 138 V HN 0.227 nan 8.190 nan 0.000 0.475 139 V N 6.126 126.039 119.914 -0.001 0.000 2.617 139 V HA 0.626 4.746 4.120 -0.000 0.000 0.298 139 V C 0.054 176.200 176.094 0.086 0.000 1.048 139 V CA -0.296 62.032 62.300 0.047 0.000 0.964 139 V CB 1.889 33.720 31.823 0.013 0.000 1.004 139 V HN 0.614 nan 8.190 nan 0.000 0.466 140 V N 1.992 121.943 119.914 0.061 0.000 3.087 140 V HA 0.452 4.572 4.120 -0.000 0.000 0.306 140 V C -0.017 176.135 176.094 0.097 0.000 1.187 140 V CA -0.780 61.564 62.300 0.073 0.000 0.999 140 V CB 2.622 34.418 31.823 -0.044 0.000 1.049 140 V HN 0.994 nan 8.190 nan 0.000 0.431 141 S N 0.478 116.246 115.700 0.113 0.000 2.573 141 S HA 0.054 4.524 4.470 -0.000 0.000 0.277 141 S C 0.528 175.217 174.600 0.148 0.000 1.346 141 S CA -0.165 58.100 58.200 0.108 0.000 1.034 141 S CB 0.415 63.672 63.200 0.094 0.000 0.879 141 S HN 0.734 nan 8.310 nan 0.000 0.528 142 D N 0.885 121.359 120.400 0.122 0.000 2.384 142 D HA -0.052 4.588 4.640 -0.000 0.000 0.222 142 D C 0.685 177.066 176.300 0.135 0.000 0.976 142 D CA 0.698 54.779 54.000 0.135 0.000 0.915 142 D CB -0.337 40.519 40.800 0.093 0.000 0.896 142 D HN 0.588 nan 8.370 nan 0.000 0.523 143 D N -0.348 120.129 120.400 0.129 0.000 2.350 143 D HA -0.118 4.522 4.640 -0.000 0.000 0.216 143 D C 1.598 177.974 176.300 0.127 0.000 0.968 143 D CA 0.059 54.119 54.000 0.101 0.000 0.894 143 D CB -0.278 40.573 40.800 0.085 0.000 0.909 143 D HN 0.234 nan 8.370 nan 0.000 0.520 144 F N 2.081 122.056 119.950 0.040 0.000 2.171 144 F HA -0.133 4.394 4.527 -0.000 0.000 0.300 144 F C 1.902 177.712 175.800 0.018 0.000 1.090 144 F CA 1.247 59.270 58.000 0.039 0.000 1.293 144 F CB -0.007 39.033 39.000 0.068 0.000 1.013 144 F HN -0.121 nan 8.300 nan 0.000 0.486 145 E N -0.183 119.992 120.200 -0.042 0.000 2.396 145 E HA -0.200 4.150 4.350 -0.000 0.000 0.200 145 E C 1.164 177.660 176.600 -0.173 0.000 1.023 145 E CA 1.104 57.419 56.400 -0.142 0.000 0.857 145 E CB -0.244 29.456 29.700 -0.001 0.000 0.775 145 E HN 0.588 nan 8.360 nan 0.000 0.525 146 D N 0.010 120.329 120.400 -0.136 0.000 2.354 146 D HA 0.051 4.691 4.640 -0.000 0.000 0.209 146 D C 0.868 177.084 176.300 -0.141 0.000 1.015 146 D CA 0.059 53.995 54.000 -0.107 0.000 0.867 146 D CB 0.449 41.219 40.800 -0.049 0.000 0.933 146 D HN 0.124 nan 8.370 nan 0.000 0.520 147 L N 0.767 121.859 121.223 -0.218 0.000 2.516 147 L HA -0.055 4.285 4.340 -0.000 0.000 0.288 147 L C 1.494 178.248 176.870 -0.193 0.000 1.246 147 L CA -0.041 54.677 54.840 -0.204 0.000 0.844 147 L CB 0.962 42.846 42.059 -0.291 0.000 1.106 147 L HN -0.172 nan 8.230 nan 0.000 0.509 148 V N -0.771 119.062 119.914 -0.135 0.000 3.251 148 V HA 0.099 4.219 4.120 -0.000 0.000 0.239 148 V C 0.375 176.409 176.094 -0.100 0.000 1.332 148 V CA 0.276 62.507 62.300 -0.114 0.000 1.224 148 V CB 0.547 32.322 31.823 -0.079 0.000 1.004 148 V HN 0.582 nan 8.190 nan 0.000 0.464 149 K N 1.003 121.353 120.400 -0.082 0.000 2.205 149 K HA 0.390 4.710 4.320 -0.000 0.000 0.279 149 K C 1.014 177.573 176.600 -0.069 0.000 1.027 149 K CA -0.055 56.193 56.287 -0.064 0.000 0.932 149 K CB 1.458 33.933 32.500 -0.042 0.000 1.032 149 K HN 0.084 nan 8.250 nan 0.000 0.466 150 T N 2.015 116.533 114.554 -0.060 0.000 2.708 150 T HA -0.142 4.208 4.350 -0.000 0.000 0.266 150 T C 1.657 176.343 174.700 -0.023 0.000 1.037 150 T CA 1.232 63.299 62.100 -0.054 0.000 1.146 150 T CB 0.075 68.920 68.868 -0.038 0.000 0.865 150 T HN 0.446 nan 8.240 nan 0.000 0.435 151 Q N 0.921 120.711 119.800 -0.017 0.000 2.173 151 Q HA -0.214 4.126 4.340 -0.000 0.000 0.208 151 Q C 2.239 178.236 176.000 -0.005 0.000 0.989 151 Q CA 1.570 57.367 55.803 -0.009 0.000 0.872 151 Q CB -0.316 28.414 28.738 -0.013 0.000 0.909 151 Q HN 0.675 nan 8.270 nan 0.000 0.420 152 E N -0.206 119.990 120.200 -0.007 0.000 2.047 152 E HA -0.122 4.228 4.350 -0.000 0.000 0.191 152 E C 2.140 178.766 176.600 0.042 0.000 0.987 152 E CA 1.148 57.554 56.400 0.009 0.000 0.799 152 E CB 0.067 29.765 29.700 -0.003 0.000 0.752 152 E HN 0.115 nan 8.360 nan 0.000 0.449 153 V N 1.020 120.961 119.914 0.044 0.000 2.469 153 V HA -0.230 3.889 4.120 -0.000 0.000 0.251 153 V C 2.286 178.458 176.094 0.128 0.000 1.064 153 V CA 1.147 63.519 62.300 0.120 0.000 1.066 153 V CB -0.449 31.406 31.823 0.053 0.000 0.667 153 V HN 0.127 nan 8.190 nan 0.000 0.461 154 V N -0.163 119.797 119.914 0.077 0.000 2.261 154 V HA -0.247 3.873 4.120 -0.000 0.000 0.246 154 V C 2.579 178.669 176.094 -0.006 0.000 1.047 154 V CA 2.385 64.720 62.300 0.057 0.000 1.015 154 V CB -0.731 31.084 31.823 -0.014 0.000 0.642 154 V HN 0.562 nan 8.190 nan 0.000 0.446 155 S N 0.197 115.889 115.700 -0.013 0.000 2.359 155 S HA -0.243 4.227 4.470 -0.000 0.000 0.223 155 S C 1.935 176.550 174.600 0.025 0.000 1.039 155 S CA 2.037 60.228 58.200 -0.015 0.000 1.042 155 S CB -0.607 62.593 63.200 0.000 0.000 0.915 155 S HN 0.445 nan 8.310 nan 0.000 0.439 156 L N 1.892 123.154 121.223 0.066 0.000 2.051 156 L HA -0.108 4.232 4.340 -0.000 0.000 0.214 156 L C 1.945 178.859 176.870 0.073 0.000 1.076 156 L CA 1.708 56.600 54.840 0.087 0.000 0.758 156 L CB -0.809 41.336 42.059 0.143 0.000 0.890 156 L HN 0.323 nan 8.230 nan 0.000 0.433 157 L N -0.912 120.375 121.223 0.107 0.000 2.093 157 L HA -0.176 4.164 4.340 -0.000 0.000 0.208 157 L C 2.512 179.442 176.870 0.101 0.000 1.085 157 L CA 1.369 56.283 54.840 0.122 0.000 0.755 157 L CB -0.575 41.627 42.059 0.238 0.000 0.904 157 L HN 0.353 nan 8.230 nan 0.000 0.435 158 E N 0.279 120.516 120.200 0.062 0.000 2.153 158 E HA -0.199 4.151 4.350 -0.000 0.000 0.194 158 E C 2.244 178.865 176.600 0.034 0.000 0.988 158 E CA 1.100 57.520 56.400 0.034 0.000 0.811 158 E CB -0.140 29.517 29.700 -0.072 0.000 0.746 158 E HN 0.496 nan 8.360 nan 0.000 0.466 159 A N 0.842 123.679 122.820 0.028 0.000 2.014 159 A HA -0.050 4.270 4.320 -0.000 0.000 0.218 159 A C 1.938 179.531 177.584 0.016 0.000 1.163 159 A CA 0.718 52.775 52.037 0.032 0.000 0.652 159 A CB -0.197 18.830 19.000 0.044 0.000 0.808 159 A HN 0.131 nan 8.150 nan 0.000 0.449 160 L N -0.315 120.899 121.223 -0.015 0.000 2.629 160 L HA 0.076 4.416 4.340 -0.000 0.000 0.230 160 L C -0.321 176.523 176.870 -0.044 0.000 1.151 160 L CA -0.067 54.712 54.840 -0.101 0.000 0.924 160 L CB -0.249 41.699 42.059 -0.185 0.000 1.137 160 L HN 0.290 nan 8.230 nan 0.000 0.457 161 D N -0.483 119.931 120.400 0.023 0.000 2.751 161 D HA -0.168 4.472 4.640 -0.000 0.000 0.233 161 D C 0.840 177.200 176.300 0.101 0.000 1.149 161 D CA 0.664 54.701 54.000 0.063 0.000 0.682 161 D CB -1.205 39.628 40.800 0.055 0.000 1.068 161 D HN 0.181 nan 8.370 nan 0.000 0.429 162 V N -0.803 119.166 119.914 0.093 0.000 3.432 162 V HA -0.020 4.100 4.120 -0.000 0.000 0.298 162 V C 1.729 177.896 176.094 0.122 0.000 1.464 162 V CA 0.255 62.612 62.300 0.096 0.000 1.046 162 V CB 0.416 32.228 31.823 -0.018 0.000 0.887 162 V HN 0.275 nan 8.190 nan 0.000 0.441 163 H N 1.919 121.025 119.070 0.061 0.000 2.456 163 H HA -0.068 4.488 4.556 -0.000 0.000 0.296 163 H C 2.127 177.500 175.328 0.075 0.000 1.079 163 H CA 1.572 57.662 56.048 0.070 0.000 1.322 163 H CB 0.148 29.945 29.762 0.060 0.000 1.388 163 H HN 0.385 nan 8.280 nan 0.000 0.538 164 A N 0.148 123.007 122.820 0.065 0.000 1.986 164 A HA -0.252 4.068 4.320 -0.000 0.000 0.220 164 A C 2.161 179.736 177.584 -0.015 0.000 1.171 164 A CA 2.052 54.103 52.037 0.023 0.000 0.640 164 A CB -0.634 18.408 19.000 0.070 0.000 0.811 164 A HN 0.620 nan 8.150 nan 0.000 0.451 165 D N -0.341 120.072 120.400 0.022 0.000 2.144 165 D HA -0.075 4.565 4.640 -0.000 0.000 0.200 165 D C 1.684 177.968 176.300 -0.026 0.000 0.978 165 D CA 1.123 55.155 54.000 0.053 0.000 0.833 165 D CB -0.195 40.682 40.800 0.128 0.000 0.961 165 D HN 0.498 nan 8.370 nan 0.000 0.470 166 I N 0.377 120.869 120.570 -0.129 0.000 2.493 166 I HA -0.177 3.993 4.170 -0.000 0.000 0.254 166 I C 1.488 177.498 176.117 -0.178 0.000 1.160 166 I CA 0.755 61.959 61.300 -0.161 0.000 1.445 166 I CB -0.156 37.691 38.000 -0.254 0.000 1.086 166 I HN -0.009 nan 8.210 nan 0.000 0.433 167 D N 0.593 120.856 120.400 -0.229 0.000 2.178 167 D HA -0.169 4.471 4.640 -0.000 0.000 0.202 167 D C 2.183 178.455 176.300 -0.047 0.000 0.974 167 D CA 0.879 54.813 54.000 -0.110 0.000 0.841 167 D CB -0.168 40.595 40.800 -0.061 0.000 0.953 167 D HN 0.258 nan 8.370 nan 0.000 0.478 168 R N 0.625 121.101 120.500 -0.040 0.000 2.066 168 R HA -0.024 4.316 4.340 -0.000 0.000 0.232 168 R C 1.780 178.069 176.300 -0.018 0.000 1.131 168 R CA 1.411 57.499 56.100 -0.020 0.000 0.955 168 R CB -0.101 30.191 30.300 -0.013 0.000 0.851 168 R HN 0.046 nan 8.270 nan 0.000 0.432 169 A N 0.245 123.054 122.820 -0.019 0.000 2.235 169 A HA -0.043 4.276 4.320 -0.000 0.000 0.208 169 A C 0.616 178.197 177.584 -0.006 0.000 1.172 169 A CA 0.538 52.570 52.037 -0.008 0.000 0.786 169 A CB -0.058 18.945 19.000 0.004 0.000 0.804 169 A HN 0.319 nan 8.150 nan 0.000 0.479 170 D N 1.117 121.510 120.400 -0.012 0.000 3.038 170 D HA 0.178 4.818 4.640 -0.000 0.000 0.243 170 D C -0.495 175.805 176.300 0.001 0.000 1.245 170 D CA 0.235 54.232 54.000 -0.005 0.000 0.871 170 D CB -0.450 40.348 40.800 -0.003 0.000 1.089 170 D HN 0.522 nan 8.370 nan 0.000 0.464 171 E N -0.181 120.021 120.200 0.004 0.000 2.313 171 E HA 0.170 4.520 4.350 -0.000 0.000 0.280 171 E C -0.647 175.970 176.600 0.028 0.000 0.898 171 E CA -0.661 55.747 56.400 0.014 0.000 0.803 171 E CB 1.349 31.057 29.700 0.014 0.000 1.286 171 E HN 0.147 nan 8.360 nan 0.000 0.401 172 T N 0.176 114.756 114.554 0.044 0.000 2.889 172 T HA 0.368 4.718 4.350 -0.000 0.000 0.291 172 T C -0.029 174.752 174.700 0.135 0.000 0.995 172 T CA -0.833 61.323 62.100 0.094 0.000 1.092 172 T CB 1.665 70.595 68.868 0.102 0.000 0.954 172 T HN 0.286 nan 8.240 nan 0.000 0.506 173 K N 2.846 123.327 120.400 0.136 0.000 2.185 173 K HA 0.439 4.759 4.320 -0.000 0.000 0.269 173 K C -0.801 175.844 176.600 0.075 0.000 0.987 173 K CA -0.864 55.474 56.287 0.085 0.000 0.865 173 K CB 0.853 33.379 32.500 0.044 0.000 1.090 173 K HN 0.698 nan 8.250 nan 0.000 0.450 174 I N 5.645 126.215 120.570 -0.001 0.000 2.282 174 I HA 0.097 4.267 4.170 -0.000 0.000 0.290 174 I C 0.112 176.160 176.117 -0.114 0.000 1.090 174 I CA -0.498 60.708 61.300 -0.156 0.000 1.231 174 I CB 0.745 38.632 38.000 -0.188 0.000 1.434 174 I HN 0.561 nan 8.210 nan 0.000 0.487 175 K N 4.118 124.452 120.400 -0.109 0.000 2.542 175 K HA 0.143 4.463 4.320 -0.000 0.000 0.276 175 K C 0.274 176.831 176.600 -0.072 0.000 0.963 175 K CA -0.093 56.151 56.287 -0.072 0.000 0.975 175 K CB 0.436 32.899 32.500 -0.062 0.000 0.901 175 K HN 0.652 nan 8.250 nan 0.000 0.506 176 A N 1.640 124.431 122.820 -0.048 0.000 2.301 176 A HA 0.667 4.987 4.320 -0.000 0.000 0.298 176 A C 0.341 177.902 177.584 -0.039 0.000 1.185 176 A CA 0.366 52.379 52.037 -0.041 0.000 0.830 176 A CB 0.558 19.540 19.000 -0.029 0.000 1.112 176 A HN 0.814 nan 8.150 nan 0.000 0.508 177 G N 0.813 109.589 108.800 -0.039 0.000 2.423 177 G HA2 -0.055 3.905 3.960 -0.000 0.000 0.684 177 G HA3 -0.055 3.905 3.960 -0.000 0.000 0.684 177 G C 0.023 174.899 174.900 -0.040 0.000 1.309 177 G CA -0.162 44.917 45.100 -0.035 0.000 0.950 177 G HN 0.705 nan 8.290 nan 0.000 0.587 178 Q N -0.104 119.675 119.800 -0.035 0.000 2.515 178 Q HA 0.084 4.424 4.340 -0.000 0.000 0.212 178 Q C 2.529 178.505 176.000 -0.040 0.000 0.970 178 Q CA 0.918 56.699 55.803 -0.036 0.000 0.941 178 Q CB -0.060 28.661 28.738 -0.029 0.000 0.998 178 Q HN 0.952 nan 8.270 nan 0.000 0.518 179 G N 0.733 109.508 108.800 -0.042 0.000 2.475 179 G HA2 -0.354 3.606 3.960 -0.000 0.000 0.220 179 G HA3 -0.354 3.606 3.960 -0.000 0.000 0.220 179 G C 1.389 176.262 174.900 -0.045 0.000 1.125 179 G CA 1.147 46.222 45.100 -0.042 0.000 0.755 179 G HN 0.401 nan 8.290 nan 0.000 0.565 180 S N 1.154 116.819 115.700 -0.058 0.000 2.359 180 S HA -0.100 4.370 4.470 -0.000 0.000 0.223 180 S C 2.614 177.187 174.600 -0.046 0.000 1.039 180 S CA 1.898 60.055 58.200 -0.071 0.000 1.042 180 S CB -0.562 62.585 63.200 -0.088 0.000 0.915 180 S HN 0.704 nan 8.310 nan 0.000 0.439 181 A N 0.675 123.472 122.820 -0.038 0.000 2.225 181 A HA 0.086 4.406 4.320 -0.000 0.000 0.215 181 A C 1.928 179.499 177.584 -0.022 0.000 1.164 181 A CA 0.767 52.788 52.037 -0.027 0.000 0.710 181 A CB -0.335 18.650 19.000 -0.024 0.000 0.780 181 A HN 0.665 nan 8.150 nan 0.000 0.473 182 R N -1.795 118.690 120.500 -0.025 0.000 2.577 182 R HA 0.309 4.649 4.340 -0.000 0.000 0.344 182 R C 0.991 177.283 176.300 -0.012 0.000 1.037 182 R CA 0.441 56.528 56.100 -0.021 0.000 1.102 182 R CB 0.337 30.618 30.300 -0.032 0.000 1.313 182 R HN 0.564 nan 8.270 nan 0.000 0.561 183 G N 1.914 110.712 108.800 -0.005 0.000 2.175 183 G HA2 -0.299 3.661 3.960 -0.000 0.000 0.244 183 G HA3 -0.299 3.661 3.960 -0.000 0.000 0.244 183 G C 0.422 175.335 174.900 0.022 0.000 0.982 183 G CA -0.329 44.779 45.100 0.013 0.000 0.641 183 G HN 0.318 nan 8.290 nan 0.000 0.527 184 R N 0.209 120.709 120.500 0.001 0.000 3.130 184 R HA 0.353 4.693 4.340 -0.000 0.000 0.348 184 R C 1.629 177.914 176.300 -0.026 0.000 1.241 184 R CA 0.063 56.166 56.100 0.005 0.000 1.141 184 R CB 0.419 30.714 30.300 -0.008 0.000 1.453 184 R HN 0.324 nan 8.270 nan 0.000 0.590 185 K N 0.457 120.826 120.400 -0.051 0.000 2.026 185 K HA -0.088 4.232 4.320 -0.000 0.000 0.208 185 K C -0.129 176.275 176.600 -0.327 0.000 1.048 185 K CA 1.426 57.574 56.287 -0.232 0.000 0.929 185 K CB 0.169 32.451 32.500 -0.363 0.000 0.713 185 K HN 0.111 nan 8.250 nan 0.000 0.439 186 Y N -0.390 119.907 120.300 -0.005 0.000 2.545 186 Y HA 0.359 4.909 4.550 -0.000 0.000 0.324 186 Y C -0.105 175.793 175.900 -0.005 0.000 1.220 186 Y CA -0.883 57.215 58.100 -0.004 0.000 1.290 186 Y CB 1.262 39.721 38.460 -0.003 0.000 1.355 186 Y HN 0.044 nan 8.280 nan 0.000 0.516 187 R N 0.482 121.098 120.500 0.194 0.000 2.664 187 R HA 0.597 4.937 4.340 -0.000 0.000 0.260 187 R C -2.027 174.322 176.300 0.081 0.000 1.062 187 R CA -1.001 55.157 56.100 0.098 0.000 0.902 187 R CB 1.385 31.716 30.300 0.053 0.000 1.258 187 R HN 0.836 nan 8.270 nan 0.000 0.465 188 R N 1.553 122.083 120.500 0.049 0.000 2.739 188 R HA 0.678 5.018 4.340 -0.000 0.000 0.271 188 R C -2.698 173.611 176.300 0.014 0.000 1.010 188 R CA -2.074 54.045 56.100 0.032 0.000 0.897 188 R CB 1.585 31.900 30.300 0.026 0.000 1.236 188 R HN 0.511 nan 8.270 nan 0.000 0.466 189 P HA 0.113 nan 4.420 nan 0.000 0.269 189 P C -0.953 176.341 177.300 -0.009 0.000 1.209 189 P CA -0.194 62.895 63.100 -0.018 0.000 0.776 189 P CB 0.792 32.471 31.700 -0.034 0.000 0.876 190 A N 2.051 124.861 122.820 -0.017 0.000 2.328 190 A HA 0.488 4.808 4.320 -0.000 0.000 0.284 190 A C 0.960 178.574 177.584 0.049 0.000 1.160 190 A CA 0.095 52.145 52.037 0.022 0.000 0.818 190 A CB -0.059 18.961 19.000 0.034 0.000 1.087 190 A HN 0.602 nan 8.150 nan 0.000 0.504 191 S N 3.272 119.028 115.700 0.094 0.000 3.997 191 S HA 0.569 5.039 4.470 -0.000 0.000 0.204 191 S C 0.375 175.058 174.600 0.138 0.000 1.001 191 S CA -0.380 57.908 58.200 0.147 0.000 1.662 191 S CB -0.575 62.677 63.200 0.087 0.000 0.765 191 S HN 0.556 nan 8.310 nan 0.000 0.681 192 I N 1.976 122.551 120.570 0.009 0.000 2.519 192 I HA 0.360 4.530 4.170 -0.000 0.000 0.287 192 I C -0.620 175.355 176.117 -0.236 0.000 1.047 192 I CA -0.572 60.590 61.300 -0.231 0.000 1.381 192 I CB 1.125 38.859 38.000 -0.442 0.000 1.417 192 I HN 0.420 nan 8.210 nan 0.000 0.540 193 L N 6.859 127.860 121.223 -0.371 0.000 2.296 193 L HA 0.508 4.848 4.340 -0.000 0.000 0.286 193 L C -1.353 175.257 176.870 -0.433 0.000 1.023 193 L CA 0.193 54.887 54.840 -0.244 0.000 0.812 193 L CB 0.693 42.629 42.059 -0.205 0.000 1.223 193 L HN 0.232 nan 8.230 nan 0.000 0.421 194 F N 5.230 125.117 119.950 -0.105 0.000 2.361 194 F HA 0.493 5.020 4.527 -0.000 0.000 0.364 194 F C -0.074 175.655 175.800 -0.117 0.000 1.117 194 F CA -0.687 57.256 58.000 -0.094 0.000 1.071 194 F CB 1.529 40.575 39.000 0.077 0.000 1.188 194 F HN 0.140 nan 8.300 nan 0.000 0.464 195 V N 3.366 123.193 119.914 -0.146 0.000 2.350 195 V HA 0.445 4.565 4.120 -0.000 0.000 0.276 195 V C 0.289 176.388 176.094 0.009 0.000 1.028 195 V CA -0.597 61.602 62.300 -0.168 0.000 0.860 195 V CB 0.847 32.351 31.823 -0.531 0.000 0.990 195 V HN 0.898 nan 8.190 nan 0.000 0.453 196 T N 1.177 115.789 114.554 0.097 0.000 2.849 196 T HA 0.463 4.813 4.350 -0.000 0.000 0.272 196 T C 0.906 175.672 174.700 0.110 0.000 1.046 196 T CA 0.247 62.437 62.100 0.151 0.000 0.983 196 T CB 1.733 70.701 68.868 0.166 0.000 1.721 196 T HN 0.460 nan 8.240 nan 0.000 0.594 197 S N -1.289 114.472 115.700 0.101 0.000 3.056 197 S HA 0.138 4.608 4.470 -0.000 0.000 0.255 197 S C 1.068 175.702 174.600 0.057 0.000 1.079 197 S CA 0.167 58.416 58.200 0.082 0.000 0.810 197 S CB -0.265 62.987 63.200 0.087 0.000 0.810 197 S HN 0.631 nan 8.310 nan 0.000 0.477 198 D N 1.380 121.809 120.400 0.048 0.000 2.149 198 D HA 0.219 4.859 4.640 -0.000 0.000 0.206 198 D C 0.153 176.466 176.300 0.021 0.000 0.967 198 D CA 0.930 54.948 54.000 0.030 0.000 0.848 198 D CB 0.239 41.052 40.800 0.022 0.000 0.998 198 D HN 0.585 nan 8.370 nan 0.000 0.474 199 E N -0.394 119.817 120.200 0.018 0.000 2.390 199 E HA 0.351 4.701 4.350 -0.000 0.000 0.280 199 E C -2.792 173.812 176.600 0.008 0.000 0.992 199 E CA -1.867 54.537 56.400 0.007 0.000 0.790 199 E CB 2.439 32.133 29.700 -0.010 0.000 1.248 199 E HN -0.216 nan 8.360 nan 0.000 0.447 200 P HA -0.067 nan 4.420 nan 0.000 0.266 200 P C -0.410 176.876 177.300 -0.024 0.000 1.195 200 P CA 0.064 63.171 63.100 0.012 0.000 0.768 200 P CB 0.516 32.221 31.700 0.007 0.000 0.838 201 S N 2.154 117.839 115.700 -0.024 0.000 2.465 201 S HA 0.012 4.482 4.470 -0.000 0.000 0.307 201 S C 1.172 175.680 174.600 -0.153 0.000 1.187 201 S CA 0.011 58.127 58.200 -0.140 0.000 1.141 201 S CB -0.830 62.256 63.200 -0.190 0.000 1.108 201 S HN 0.381 nan 8.310 nan 0.000 0.525 202 T N 5.162 119.629 114.554 -0.145 0.000 2.833 202 T HA -0.069 4.281 4.350 -0.000 0.000 0.269 202 T C 2.105 176.717 174.700 -0.146 0.000 1.054 202 T CA 1.341 63.370 62.100 -0.118 0.000 1.135 202 T CB -0.356 68.453 68.868 -0.098 0.000 0.869 202 T HN 0.778 nan 8.240 nan 0.000 0.466 203 A N 0.963 123.658 122.820 -0.207 0.000 2.015 203 A HA 0.333 4.653 4.320 -0.000 0.000 0.219 203 A C 2.439 179.887 177.584 -0.225 0.000 1.163 203 A CA 1.530 53.440 52.037 -0.211 0.000 0.646 203 A CB -0.605 18.235 19.000 -0.267 0.000 0.806 203 A HN 0.512 nan 8.150 nan 0.000 0.448 204 A N 0.254 122.886 122.820 -0.312 0.000 2.063 204 A HA 0.107 4.427 4.320 -0.000 0.000 0.211 204 A C 2.068 179.502 177.584 -0.250 0.000 1.177 204 A CA 0.780 52.563 52.037 -0.423 0.000 0.759 204 A CB -0.359 18.028 19.000 -1.022 0.000 0.857 204 A HN 0.624 nan 8.150 nan 0.000 0.468 205 R N 0.416 120.822 120.500 -0.157 0.000 2.140 205 R HA -0.243 4.097 4.340 -0.000 0.000 0.250 205 R C 1.435 177.717 176.300 -0.029 0.000 1.150 205 R CA 2.208 58.274 56.100 -0.057 0.000 0.966 205 R CB -0.847 29.428 30.300 -0.042 0.000 0.869 205 R HN 0.383 nan 8.270 nan 0.000 0.445 206 N N 0.296 118.971 118.700 -0.043 0.000 2.571 206 N HA 0.049 4.789 4.740 -0.000 0.000 0.189 206 N C -0.172 175.336 175.510 -0.003 0.000 1.154 206 N CA 0.121 53.158 53.050 -0.022 0.000 0.907 206 N CB 0.012 38.482 38.487 -0.028 0.000 0.977 206 N HN 0.207 nan 8.380 nan 0.000 0.449 207 L N 1.141 122.367 121.223 0.006 0.000 2.455 207 L HA 0.111 4.451 4.340 -0.000 0.000 0.272 207 L C 0.541 177.445 176.870 0.057 0.000 1.174 207 L CA -0.741 54.128 54.840 0.048 0.000 0.869 207 L CB 0.322 42.436 42.059 0.091 0.000 1.130 207 L HN 0.119 nan 8.230 nan 0.000 0.474 208 A N 3.448 126.294 122.820 0.043 0.000 2.572 208 A HA 0.280 4.600 4.320 -0.000 0.000 0.256 208 A C 1.386 178.995 177.584 0.041 0.000 1.041 208 A CA 0.707 52.760 52.037 0.027 0.000 0.790 208 A CB -0.633 18.374 19.000 0.011 0.000 0.947 208 A HN 1.202 nan 8.150 nan 0.000 0.518 209 G N 1.147 109.971 108.800 0.039 0.000 2.189 209 G HA2 0.088 4.048 3.960 -0.000 0.000 0.267 209 G HA3 0.088 4.048 3.960 -0.000 0.000 0.267 209 G C 0.626 175.573 174.900 0.079 0.000 0.975 209 G CA 0.747 45.875 45.100 0.048 0.000 0.644 209 G HN 2.245 nan 8.290 nan 0.000 0.537 210 A N -0.425 122.461 122.820 0.110 0.000 2.351 210 A HA 0.624 4.943 4.320 -0.000 0.000 0.257 210 A C -0.036 177.634 177.584 0.144 0.000 1.087 210 A CA 0.144 52.291 52.037 0.183 0.000 0.798 210 A CB 0.614 19.789 19.000 0.291 0.000 1.033 210 A HN 0.243 nan 8.150 nan 0.000 0.488 211 D N 0.118 120.622 120.400 0.172 0.000 2.879 211 D HA 0.453 5.093 4.640 -0.000 0.000 0.236 211 D C -0.910 175.489 176.300 0.165 0.000 1.171 211 D CA -0.034 54.035 54.000 0.116 0.000 0.868 211 D CB 2.071 42.907 40.800 0.061 0.000 1.598 211 D HN 0.517 nan 8.370 nan 0.000 0.497 212 V N -0.877 119.110 119.914 0.120 0.000 2.581 212 V HA 1.016 5.136 4.120 -0.000 0.000 0.303 212 V C -0.396 175.736 176.094 0.064 0.000 1.041 212 V CA -0.479 61.898 62.300 0.130 0.000 0.907 212 V CB 1.329 33.203 31.823 0.085 0.000 0.994 212 V HN 0.694 nan 8.190 nan 0.000 0.442 213 A N 2.661 125.511 122.820 0.050 0.000 2.593 213 A HA 0.891 5.211 4.320 -0.000 0.000 0.290 213 A C -0.370 177.224 177.584 0.016 0.000 1.126 213 A CA -0.622 51.423 52.037 0.014 0.000 0.695 213 A CB 1.864 20.852 19.000 -0.019 0.000 1.290 213 A HN 0.935 nan 8.150 nan 0.000 0.414 214 T N 0.479 115.042 114.554 0.015 0.000 2.829 214 T HA 0.530 4.880 4.350 -0.000 0.000 0.280 214 T C 1.367 176.086 174.700 0.032 0.000 0.999 214 T CA 0.384 62.502 62.100 0.029 0.000 0.983 214 T CB 1.476 70.362 68.868 0.031 0.000 0.968 214 T HN 1.388 nan 8.240 nan 0.000 0.446 215 A N 2.587 125.442 122.820 0.057 0.000 1.958 215 A HA -0.130 4.190 4.320 -0.000 0.000 0.221 215 A C 2.411 180.036 177.584 0.070 0.000 1.178 215 A CA 2.591 54.681 52.037 0.089 0.000 0.642 215 A CB -0.954 18.125 19.000 0.132 0.000 0.816 215 A HN 0.908 nan 8.150 nan 0.000 0.453 216 S N 0.134 115.865 115.700 0.053 0.000 2.423 216 S HA -0.134 4.336 4.470 -0.000 0.000 0.231 216 S C 1.300 175.918 174.600 0.030 0.000 1.014 216 S CA 1.263 59.488 58.200 0.041 0.000 0.965 216 S CB -0.294 62.926 63.200 0.034 0.000 0.785 216 S HN 0.857 nan 8.310 nan 0.000 0.495 217 E N 0.335 120.551 120.200 0.026 0.000 2.714 217 E HA 0.361 4.711 4.350 -0.000 0.000 0.219 217 E C 0.009 176.616 176.600 0.012 0.000 0.979 217 E CA -0.430 55.980 56.400 0.017 0.000 1.092 217 E CB 0.302 30.011 29.700 0.014 0.000 1.049 217 E HN 0.248 nan 8.360 nan 0.000 0.487 218 V N 2.903 122.825 119.914 0.013 0.000 2.694 218 V HA 0.034 4.154 4.120 -0.000 0.000 0.306 218 V C -0.438 175.656 176.094 -0.000 0.000 1.054 218 V CA 0.350 62.650 62.300 -0.001 0.000 1.161 218 V CB -0.007 31.808 31.823 -0.013 0.000 0.916 218 V HN 0.572 nan 8.190 nan 0.000 0.490 219 N N 3.353 122.050 118.700 -0.005 0.000 2.815 219 N HA 0.431 5.171 4.740 -0.000 0.000 0.315 219 N C 0.585 176.090 175.510 -0.008 0.000 1.320 219 N CA -0.087 52.961 53.050 -0.005 0.000 0.846 219 N CB 0.762 39.249 38.487 -0.001 0.000 1.344 219 N HN 0.401 nan 8.380 nan 0.000 0.593 220 T N -0.604 113.945 114.554 -0.007 0.000 2.833 220 T HA -0.096 4.254 4.350 -0.000 0.000 0.269 220 T C 1.064 175.762 174.700 -0.003 0.000 1.054 220 T CA 1.318 63.413 62.100 -0.008 0.000 1.135 220 T CB -0.301 68.563 68.868 -0.007 0.000 0.869 220 T HN 0.484 nan 8.240 nan 0.000 0.466 221 E N 1.236 121.435 120.200 -0.001 0.000 2.046 221 E HA -0.135 4.215 4.350 -0.000 0.000 0.190 221 E C 2.060 178.662 176.600 0.003 0.000 0.982 221 E CA 1.463 57.865 56.400 0.003 0.000 0.800 221 E CB -0.147 29.556 29.700 0.005 0.000 0.756 221 E HN 0.683 nan 8.360 nan 0.000 0.449 222 D N 0.590 120.988 120.400 -0.003 0.000 2.219 222 D HA -0.156 4.484 4.640 -0.000 0.000 0.205 222 D C 1.746 178.034 176.300 -0.020 0.000 0.970 222 D CA 0.497 54.491 54.000 -0.009 0.000 0.851 222 D CB -0.190 40.599 40.800 -0.017 0.000 0.943 222 D HN 0.056 nan 8.370 nan 0.000 0.488 223 L N 0.160 121.372 121.223 -0.018 0.000 2.095 223 L HA 0.263 4.603 4.340 -0.000 0.000 0.204 223 L C 1.070 177.940 176.870 -0.000 0.000 1.080 223 L CA 0.854 55.684 54.840 -0.017 0.000 0.759 223 L CB -0.658 41.393 42.059 -0.013 0.000 0.914 223 L HN 0.153 nan 8.230 nan 0.000 0.439 224 A N 0.378 123.202 122.820 0.007 0.000 3.030 224 A HA 0.515 4.835 4.320 -0.000 0.000 0.335 224 A C -2.473 175.123 177.584 0.021 0.000 1.089 224 A CA -1.146 50.903 52.037 0.020 0.000 0.807 224 A CB -0.224 18.784 19.000 0.013 0.000 1.099 224 A HN -0.033 nan 8.150 nan 0.000 0.474 225 P HA 0.135 nan 4.420 nan 0.000 0.262 225 P C 1.047 178.357 177.300 0.018 0.000 1.182 225 P CA 1.953 65.067 63.100 0.023 0.000 0.761 225 P CB 0.753 32.471 31.700 0.030 0.000 0.795 226 G N 2.960 111.767 108.800 0.012 0.000 2.153 226 G HA2 -0.173 3.787 3.960 -0.000 0.000 0.252 226 G HA3 -0.173 3.787 3.960 -0.000 0.000 0.252 226 G C 0.851 175.756 174.900 0.009 0.000 0.994 226 G CA 0.445 45.550 45.100 0.009 0.000 0.698 226 G HN 1.032 nan 8.290 nan 0.000 0.521 227 G N -1.666 107.140 108.800 0.010 0.000 2.162 227 G HA2 0.174 4.134 3.960 -0.000 0.000 0.260 227 G HA3 0.174 4.134 3.960 -0.000 0.000 0.260 227 G C 0.631 175.538 174.900 0.012 0.000 0.976 227 G CA 1.235 46.340 45.100 0.009 0.000 0.655 227 G HN 2.334 nan 8.290 nan 0.000 0.533 228 A N 0.896 123.727 122.820 0.017 0.000 2.279 228 A HA 0.756 5.076 4.320 -0.000 0.000 0.306 228 A C -1.612 175.993 177.584 0.035 0.000 1.300 228 A CA -1.257 50.794 52.037 0.024 0.000 0.925 228 A CB 0.873 19.886 19.000 0.022 0.000 1.152 228 A HN 0.171 nan 8.150 nan 0.000 0.544 229 P HA 0.355 nan 4.420 nan 0.000 0.270 229 P C 0.706 178.037 177.300 0.053 0.000 1.223 229 P CA 1.183 64.302 63.100 0.032 0.000 0.785 229 P CB 0.599 32.313 31.700 0.022 0.000 0.923 230 G N 0.311 109.138 108.800 0.044 0.000 2.452 230 G HA2 -0.220 3.740 3.960 -0.000 0.000 0.275 230 G HA3 -0.220 3.740 3.960 -0.000 0.000 0.275 230 G C -0.215 174.714 174.900 0.048 0.000 1.131 230 G CA -0.554 44.575 45.100 0.049 0.000 1.031 230 G HN 0.702 nan 8.290 nan 0.000 0.511 231 R N 0.481 120.972 120.500 -0.015 0.000 2.254 231 R HA 0.528 4.868 4.340 -0.000 0.000 0.318 231 R C 0.673 176.710 176.300 -0.439 0.000 1.031 231 R CA -1.083 54.938 56.100 -0.132 0.000 0.905 231 R CB 0.447 30.727 30.300 -0.033 0.000 1.050 231 R HN 0.437 nan 8.270 nan 0.000 0.456 232 L N 4.909 125.511 121.223 -1.036 0.000 2.698 232 L HA 0.064 4.404 4.340 -0.000 0.000 0.272 232 L C -0.918 175.624 176.870 -0.547 0.000 1.154 232 L CA 1.340 55.694 54.840 -0.809 0.000 0.964 232 L CB 0.226 41.713 42.059 -0.953 0.000 1.272 232 L HN 0.678 nan 8.230 nan 0.000 0.483 233 T N 3.736 118.068 114.554 -0.371 0.000 2.940 233 T HA 0.652 5.002 4.350 -0.000 0.000 0.288 233 T C -0.793 173.719 174.700 -0.314 0.000 1.045 233 T CA -0.442 61.454 62.100 -0.340 0.000 1.018 233 T CB 2.069 70.834 68.868 -0.171 0.000 1.151 233 T HN 0.484 nan 8.240 nan 0.000 0.529 234 V N 2.177 121.838 119.914 -0.422 0.000 2.509 234 V HA 0.633 4.753 4.120 -0.000 0.000 0.289 234 V C -1.654 174.304 176.094 -0.226 0.000 1.026 234 V CA -0.764 61.355 62.300 -0.301 0.000 0.872 234 V CB -0.058 31.466 31.823 -0.499 0.000 1.017 234 V HN 0.708 nan 8.190 nan 0.000 0.436 235 F N 3.078 122.949 119.950 -0.131 0.000 2.362 235 F HA 0.693 5.220 4.527 0.000 0.000 0.311 235 F C 1.095 176.875 175.800 -0.033 0.000 1.161 235 F CA -0.280 57.696 58.000 -0.041 0.000 1.085 235 F CB 1.432 40.430 39.000 -0.002 0.000 1.311 235 F HN 0.434 nan 8.300 nan 0.000 0.524 236 T N 0.103 114.801 114.554 0.241 0.000 2.855 236 T HA 0.189 4.539 4.350 -0.000 0.000 0.281 236 T C 0.827 175.622 174.700 0.158 0.000 1.007 236 T CA -0.416 61.790 62.100 0.177 0.000 1.009 236 T CB 1.419 70.407 68.868 0.200 0.000 0.983 236 T HN 0.662 nan 8.240 nan 0.000 0.455 237 E N 2.801 123.069 120.200 0.113 0.000 2.132 237 E HA -0.211 4.138 4.350 -0.000 0.000 0.218 237 E C 1.919 178.567 176.600 0.080 0.000 1.058 237 E CA 2.733 59.178 56.400 0.076 0.000 0.882 237 E CB -0.503 29.235 29.700 0.064 0.000 0.774 237 E HN 0.537 nan 8.360 nan 0.000 0.467 238 S N -0.123 115.634 115.700 0.094 0.000 2.368 238 S HA -0.053 4.417 4.470 -0.000 0.000 0.224 238 S C 1.950 176.621 174.600 0.119 0.000 1.029 238 S CA 0.923 59.177 58.200 0.090 0.000 0.988 238 S CB -0.611 62.639 63.200 0.083 0.000 0.838 238 S HN 0.571 nan 8.310 nan 0.000 0.462 239 A N 2.046 124.963 122.820 0.162 0.000 1.849 239 A HA -0.125 4.195 4.320 -0.000 0.000 0.217 239 A C 2.090 179.838 177.584 0.273 0.000 1.202 239 A CA 1.580 53.751 52.037 0.223 0.000 0.629 239 A CB -1.170 17.990 19.000 0.267 0.000 0.834 239 A HN 0.443 nan 8.150 nan 0.000 0.447 240 L N -0.970 120.418 121.223 0.274 0.000 2.085 240 L HA -0.341 3.999 4.340 -0.000 0.000 0.218 240 L C 2.920 179.838 176.870 0.081 0.000 1.080 240 L CA 1.806 56.707 54.840 0.102 0.000 0.776 240 L CB -0.396 41.625 42.059 -0.064 0.000 0.891 240 L HN 0.501 nan 8.230 nan 0.000 0.437 241 A N -1.117 121.748 122.820 0.074 0.000 1.930 241 A HA -0.214 4.106 4.320 -0.000 0.000 0.217 241 A C 2.069 179.701 177.584 0.079 0.000 1.175 241 A CA 1.551 53.623 52.037 0.058 0.000 0.627 241 A CB -0.397 18.629 19.000 0.044 0.000 0.815 241 A HN 0.529 nan 8.150 nan 0.000 0.443 242 E N -0.448 119.812 120.200 0.100 0.000 2.047 242 E HA -0.114 4.236 4.350 -0.000 0.000 0.191 242 E C 1.971 178.633 176.600 0.104 0.000 0.987 242 E CA 1.139 57.595 56.400 0.093 0.000 0.799 242 E CB -0.257 29.501 29.700 0.097 0.000 0.752 242 E HN 0.315 nan 8.360 nan 0.000 0.449 243 V N 1.558 121.565 119.914 0.155 0.000 2.370 243 V HA -0.348 3.772 4.120 -0.000 0.000 0.252 243 V C 2.317 178.470 176.094 0.099 0.000 1.068 243 V CA 1.910 64.305 62.300 0.159 0.000 1.061 243 V CB -0.712 31.287 31.823 0.294 0.000 0.656 243 V HN 0.354 nan 8.190 nan 0.000 0.455 244 A N -0.694 122.194 122.820 0.113 0.000 2.032 244 A HA -0.266 4.054 4.320 -0.000 0.000 0.221 244 A C 1.987 179.598 177.584 0.045 0.000 1.165 244 A CA 2.029 54.118 52.037 0.085 0.000 0.645 244 A CB -0.389 18.659 19.000 0.080 0.000 0.807 244 A HN 0.715 nan 8.150 nan 0.000 0.453 245 E N -0.833 119.392 120.200 0.041 0.000 2.474 245 E HA 0.057 4.407 4.350 -0.000 0.000 0.195 245 E C 0.461 177.072 176.600 0.018 0.000 1.039 245 E CA -0.445 55.971 56.400 0.027 0.000 0.881 245 E CB 0.299 30.016 29.700 0.028 0.000 0.970 245 E HN 0.379 nan 8.360 nan 0.000 0.486 246 R N 0.000 120.510 120.500 0.017 0.000 2.786 246 R HA 0.000 4.340 4.340 -0.000 0.000 0.208 246 R CA 0.000 56.104 56.100 0.007 0.000 0.921 246 R CB 0.000 30.306 30.300 0.010 0.000 0.687 246 R HN 0.000 nan 8.270 nan 0.000 0.535