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 3cc7_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 -0.041 0.000 1.302 2 Q N 0.798 120.557 119.800 -0.069 0.000 2.372 2 Q HA 0.860 5.200 4.340 -0.000 0.000 0.273 2 Q C -1.411 174.530 176.000 -0.098 0.000 1.078 2 Q CA -0.723 55.031 55.803 -0.081 0.000 0.806 2 Q CB 1.998 30.700 28.738 -0.061 0.000 1.332 2 Q HN 0.694 nan 8.270 nan 0.000 0.435 3 A N 1.386 124.134 122.820 -0.121 0.000 2.331 3 A HA 0.731 5.051 4.320 -0.000 0.000 0.320 3 A C -0.585 176.947 177.584 -0.085 0.000 1.138 3 A CA -0.744 51.220 52.037 -0.122 0.000 0.790 3 A CB 1.012 19.890 19.000 -0.203 0.000 1.206 3 A HN 0.667 nan 8.150 nan 0.000 0.470 4 T N 3.714 118.239 114.554 -0.049 0.000 2.729 4 T HA 0.378 4.728 4.350 -0.000 0.000 0.296 4 T C 0.402 175.036 174.700 -0.109 0.000 0.928 4 T CA 0.312 62.348 62.100 -0.107 0.000 1.045 4 T CB -0.300 68.483 68.868 -0.143 0.000 0.902 4 T HN 0.432 nan 8.240 nan 0.000 0.500 5 I N 3.201 123.680 120.570 -0.152 0.000 2.638 5 I HA 0.257 4.427 4.170 -0.000 0.000 0.286 5 I C -0.494 175.493 176.117 -0.217 0.000 1.088 5 I CA -0.426 60.830 61.300 -0.073 0.000 1.397 5 I CB 0.468 38.437 38.000 -0.052 0.000 1.414 5 I HN 0.547 nan 8.210 nan 0.000 0.566 6 Y N 2.340 122.633 120.300 -0.010 0.000 2.391 6 Y HA 0.239 4.788 4.550 -0.000 0.000 0.341 6 Y C -0.098 175.814 175.900 0.020 0.000 0.965 6 Y CA -1.281 56.821 58.100 0.002 0.000 1.067 6 Y CB 1.286 39.746 38.460 -0.001 0.000 1.199 6 Y HN 0.610 nan 8.280 nan 0.000 0.450 7 D N 0.886 121.374 120.400 0.147 0.000 2.377 7 D HA 0.083 4.723 4.640 -0.000 0.000 0.245 7 D C 0.712 177.098 176.300 0.143 0.000 1.196 7 D CA -0.388 53.681 54.000 0.115 0.000 0.962 7 D CB 0.855 41.697 40.800 0.070 0.000 1.127 7 D HN 0.559 nan 8.370 nan 0.000 0.471 8 L N -0.268 121.031 121.223 0.126 0.000 2.642 8 L HA -0.077 4.263 4.340 -0.000 0.000 0.236 8 L C 0.796 177.730 176.870 0.107 0.000 1.169 8 L CA 0.863 55.783 54.840 0.133 0.000 0.851 8 L CB -0.477 41.654 42.059 0.118 0.000 0.968 8 L HN 0.432 nan 8.230 nan 0.000 0.453 9 D N -0.439 120.020 120.400 0.098 0.000 2.392 9 D HA 0.092 4.732 4.640 -0.000 0.000 0.206 9 D C 1.628 177.984 176.300 0.094 0.000 1.046 9 D CA 1.061 55.109 54.000 0.080 0.000 0.865 9 D CB 1.079 41.917 40.800 0.063 0.000 0.969 9 D HN 0.346 nan 8.370 nan 0.000 0.509 10 G N 1.224 110.106 108.800 0.137 0.000 2.179 10 G HA2 -0.198 3.762 3.960 -0.000 0.000 0.220 10 G HA3 -0.198 3.762 3.960 -0.000 0.000 0.220 10 G C 0.127 175.194 174.900 0.278 0.000 0.990 10 G CA -0.497 44.703 45.100 0.167 0.000 0.646 10 G HN 0.124 nan 8.290 nan 0.000 0.517 11 N N 1.363 120.187 118.700 0.206 0.000 2.492 11 N HA 0.529 5.269 4.740 -0.000 0.000 0.289 11 N C 0.694 176.219 175.510 0.025 0.000 1.133 11 N CA 0.450 53.580 53.050 0.133 0.000 0.961 11 N CB 1.214 39.737 38.487 0.059 0.000 1.186 11 N HN 0.477 nan 8.380 nan 0.000 0.493 12 T N -1.969 112.495 114.554 -0.149 0.000 2.932 12 T HA 0.076 4.426 4.350 -0.000 0.000 0.312 12 T C 0.059 174.635 174.700 -0.207 0.000 1.071 12 T CA -0.206 61.656 62.100 -0.397 0.000 1.128 12 T CB 0.824 69.484 68.868 -0.347 0.000 0.984 12 T HN 0.387 nan 8.240 nan 0.000 0.549 13 D N 1.083 121.354 120.400 -0.216 0.000 3.060 13 D HA 0.368 5.008 4.640 -0.000 0.000 0.326 13 D C 0.752 176.989 176.300 -0.106 0.000 1.253 13 D CA 0.599 54.533 54.000 -0.110 0.000 0.737 13 D CB 0.006 40.771 40.800 -0.058 0.000 1.260 13 D HN 1.211 nan 8.370 nan 0.000 0.542 14 G N 1.666 110.394 108.800 -0.120 0.000 2.615 14 G HA2 -0.111 3.849 3.960 -0.000 0.000 0.218 14 G HA3 -0.111 3.849 3.960 -0.000 0.000 0.218 14 G C -0.725 174.106 174.900 -0.116 0.000 1.339 14 G CA -0.031 45.012 45.100 -0.096 0.000 0.884 14 G HN 0.488 nan 8.290 nan 0.000 0.559 15 E N -2.529 117.619 120.200 -0.086 0.000 2.389 15 E HA 0.592 4.942 4.350 -0.000 0.000 0.281 15 E C -0.847 175.712 176.600 -0.068 0.000 1.072 15 E CA -1.019 55.330 56.400 -0.086 0.000 0.845 15 E CB 1.481 31.126 29.700 -0.091 0.000 1.239 15 E HN 1.185 nan 8.360 nan 0.000 0.434 16 V N 0.115 119.984 119.914 -0.074 0.000 3.181 16 V HA 0.420 4.540 4.120 -0.000 0.000 0.314 16 V C -0.703 175.342 176.094 -0.083 0.000 1.173 16 V CA -1.100 61.159 62.300 -0.068 0.000 1.052 16 V CB 1.700 33.484 31.823 -0.065 0.000 1.123 16 V HN 0.711 nan 8.190 nan 0.000 0.454 17 D N 1.729 122.085 120.400 -0.073 0.000 2.343 17 D HA 0.388 5.028 4.640 -0.000 0.000 0.255 17 D C -0.323 175.908 176.300 -0.116 0.000 1.187 17 D CA -0.095 53.859 54.000 -0.077 0.000 0.875 17 D CB 0.980 41.750 40.800 -0.049 0.000 1.136 17 D HN 0.421 nan 8.370 nan 0.000 0.469 18 L N 5.595 126.727 121.223 -0.152 0.000 2.433 18 L HA 0.236 4.576 4.340 -0.000 0.000 0.275 18 L C -2.078 174.716 176.870 -0.128 0.000 1.128 18 L CA -1.206 53.479 54.840 -0.258 0.000 0.875 18 L CB 0.015 41.900 42.059 -0.290 0.000 1.171 18 L HN 0.259 nan 8.230 nan 0.000 0.463 19 P HA -0.017 nan 4.420 nan 0.000 0.267 19 P C -0.180 177.216 177.300 0.159 0.000 1.201 19 P CA -0.085 63.063 63.100 0.080 0.000 0.775 19 P CB 0.631 32.416 31.700 0.143 0.000 0.854 20 D N 0.871 121.326 120.400 0.091 0.000 2.190 20 D HA -0.140 4.500 4.640 -0.000 0.000 0.200 20 D C 1.785 178.128 176.300 0.072 0.000 0.992 20 D CA 1.386 55.428 54.000 0.070 0.000 0.854 20 D CB -0.628 40.193 40.800 0.034 0.000 0.936 20 D HN 0.275 nan 8.370 nan 0.000 0.462 21 V N -1.221 118.728 119.914 0.058 0.000 2.469 21 V HA -0.242 3.878 4.120 -0.000 0.000 0.251 21 V C 1.988 178.010 176.094 -0.120 0.000 1.064 21 V CA 1.313 63.575 62.300 -0.063 0.000 1.066 21 V CB -1.319 30.403 31.823 -0.168 0.000 0.667 21 V HN -0.029 nan 8.190 nan 0.000 0.461 22 F N 1.147 121.062 119.950 -0.058 0.000 2.722 22 F HA 0.126 4.653 4.527 -0.000 0.000 0.298 22 F C 2.201 177.978 175.800 -0.038 0.000 1.175 22 F CA 1.181 59.144 58.000 -0.060 0.000 1.462 22 F CB -0.530 38.410 39.000 -0.100 0.000 1.111 22 F HN 0.282 nan 8.300 nan 0.000 0.592 23 E N -1.148 119.111 120.200 0.098 0.000 2.498 23 E HA 0.062 4.412 4.350 -0.000 0.000 0.203 23 E C 0.390 177.002 176.600 0.020 0.000 1.013 23 E CA -0.044 56.389 56.400 0.056 0.000 0.927 23 E CB 0.299 30.027 29.700 0.047 0.000 1.012 23 E HN 0.047 nan 8.360 nan 0.000 0.482 24 T N 4.358 118.909 114.554 -0.006 0.000 2.867 24 T HA 0.052 4.402 4.350 -0.000 0.000 0.297 24 T C -2.267 172.425 174.700 -0.013 0.000 0.989 24 T CA -0.959 61.128 62.100 -0.022 0.000 1.159 24 T CB 0.531 69.367 68.868 -0.052 0.000 0.928 24 T HN 0.042 nan 8.240 nan 0.000 0.538 25 P HA 0.077 nan 4.420 nan 0.000 0.266 25 P C -0.197 177.100 177.300 -0.006 0.000 1.215 25 P CA -0.258 62.841 63.100 -0.002 0.000 0.763 25 P CB 0.258 31.958 31.700 -0.001 0.000 0.806 26 V N 5.451 125.365 119.914 -0.001 0.000 2.557 26 V HA -0.052 4.068 4.120 -0.000 0.000 0.301 26 V C 1.323 177.417 176.094 -0.001 0.000 1.026 26 V CA 0.828 63.127 62.300 -0.001 0.000 1.137 26 V CB -0.593 31.235 31.823 0.008 0.000 0.917 26 V HN 0.518 nan 8.190 nan 0.000 0.484 27 R N 3.223 123.720 120.500 -0.004 0.000 2.651 27 R HA 0.247 4.587 4.340 -0.000 0.000 0.282 27 R C 1.384 177.683 176.300 -0.002 0.000 1.565 27 R CA 0.449 56.547 56.100 -0.003 0.000 1.661 27 R CB 0.517 30.813 30.300 -0.007 0.000 1.189 27 R HN 0.875 nan 8.270 nan 0.000 0.621 28 S N 0.385 116.086 115.700 0.002 0.000 2.402 28 S HA -0.265 4.205 4.470 -0.000 0.000 0.233 28 S C 1.511 176.112 174.600 0.002 0.000 1.030 28 S CA 1.661 59.863 58.200 0.003 0.000 1.003 28 S CB -0.228 62.976 63.200 0.007 0.000 0.813 28 S HN 0.680 nan 8.310 nan 0.000 0.477 29 D N 2.075 122.475 120.400 0.001 0.000 2.117 29 D HA -0.123 4.517 4.640 -0.000 0.000 0.198 29 D C 2.075 178.375 176.300 -0.001 0.000 0.982 29 D CA 1.004 55.004 54.000 0.001 0.000 0.828 29 D CB -0.599 40.201 40.800 0.001 0.000 0.967 29 D HN 0.503 nan 8.370 nan 0.000 0.464 30 L N 0.075 121.297 121.223 -0.002 0.000 2.156 30 L HA -0.013 4.327 4.340 -0.000 0.000 0.208 30 L C 2.822 179.690 176.870 -0.004 0.000 1.095 30 L CA 0.496 55.333 54.840 -0.004 0.000 0.770 30 L CB -0.246 41.809 42.059 -0.006 0.000 0.914 30 L HN -0.026 nan 8.230 nan 0.000 0.439 31 I N -0.097 120.470 120.570 -0.004 0.000 2.252 31 I HA -0.181 3.989 4.170 -0.000 0.000 0.245 31 I C 2.624 178.741 176.117 -0.001 0.000 1.102 31 I CA 1.404 62.702 61.300 -0.004 0.000 1.385 31 I CB -0.770 37.228 38.000 -0.003 0.000 1.064 31 I HN 0.243 nan 8.210 nan 0.000 0.414 32 G N 0.732 109.532 108.800 0.000 0.000 2.422 32 G HA2 -0.281 3.679 3.960 -0.000 0.000 0.218 32 G HA3 -0.281 3.679 3.960 -0.000 0.000 0.218 32 G C 1.714 176.614 174.900 0.001 0.000 1.146 32 G CA 0.733 45.834 45.100 0.002 0.000 0.769 32 G HN 0.312 nan 8.290 nan 0.000 0.547 33 K N 0.498 120.898 120.400 0.000 0.000 2.097 33 K HA 0.100 4.420 4.320 -0.000 0.000 0.205 33 K C 2.760 179.361 176.600 0.000 0.000 1.050 33 K CA 1.154 57.441 56.287 0.000 0.000 0.938 33 K CB -0.264 32.236 32.500 -0.001 0.000 0.718 33 K HN 0.202 nan 8.250 nan 0.000 0.442 34 A N 0.578 123.398 122.820 -0.001 0.000 1.898 34 A HA -0.083 4.237 4.320 -0.000 0.000 0.216 34 A C 2.186 179.770 177.584 0.001 0.000 1.181 34 A CA 1.475 53.511 52.037 -0.001 0.000 0.620 34 A CB -0.537 18.461 19.000 -0.003 0.000 0.819 34 A HN 0.165 nan 8.150 nan 0.000 0.442 35 V N -0.164 119.750 119.914 0.001 0.000 2.515 35 V HA -0.209 3.911 4.120 -0.000 0.000 0.250 35 V C 2.572 178.669 176.094 0.004 0.000 1.058 35 V CA 2.025 64.326 62.300 0.003 0.000 1.064 35 V CB -0.800 31.025 31.823 0.003 0.000 0.675 35 V HN 0.495 nan 8.190 nan 0.000 0.461 36 R N -0.209 120.294 120.500 0.004 0.000 2.115 36 R HA -0.088 4.252 4.340 -0.000 0.000 0.230 36 R C 2.387 178.691 176.300 0.006 0.000 1.111 36 R CA 1.348 57.451 56.100 0.005 0.000 0.976 36 R CB -0.388 29.915 30.300 0.005 0.000 0.870 36 R HN 0.553 nan 8.270 nan 0.000 0.445 37 A N 0.872 123.695 122.820 0.005 0.000 1.855 37 A HA -0.066 4.254 4.320 -0.000 0.000 0.215 37 A C 2.322 179.910 177.584 0.007 0.000 1.191 37 A CA 1.504 53.544 52.037 0.006 0.000 0.613 37 A CB -0.661 18.341 19.000 0.004 0.000 0.829 37 A HN 0.381 nan 8.150 nan 0.000 0.442 38 A N -0.628 122.196 122.820 0.006 0.000 1.908 38 A HA -0.239 4.081 4.320 -0.000 0.000 0.218 38 A C 2.138 179.727 177.584 0.008 0.000 1.181 38 A CA 1.797 53.838 52.037 0.007 0.000 0.627 38 A CB -0.605 18.398 19.000 0.005 0.000 0.818 38 A HN 0.670 nan 8.150 nan 0.000 0.445 39 Q N -0.874 118.931 119.800 0.008 0.000 2.079 39 Q HA -0.039 4.301 4.340 -0.000 0.000 0.200 39 Q C 2.425 178.432 176.000 0.013 0.000 0.974 39 Q CA 1.272 57.081 55.803 0.009 0.000 0.840 39 Q CB -0.342 28.401 28.738 0.008 0.000 0.898 39 Q HN 0.681 nan 8.270 nan 0.000 0.430 40 A N 1.468 124.297 122.820 0.014 0.000 1.969 40 A HA -0.157 4.163 4.320 -0.000 0.000 0.218 40 A C 1.649 179.245 177.584 0.020 0.000 1.169 40 A CA 1.242 53.290 52.037 0.018 0.000 0.635 40 A CB -0.330 18.680 19.000 0.017 0.000 0.810 40 A HN 0.279 nan 8.150 nan 0.000 0.445 41 N N 0.161 118.870 118.700 0.016 0.000 2.453 41 N HA -0.116 4.624 4.740 -0.000 0.000 0.183 41 N C 1.370 176.891 175.510 0.017 0.000 1.041 41 N CA 1.340 54.399 53.050 0.015 0.000 0.900 41 N CB -0.280 38.214 38.487 0.011 0.000 0.961 41 N HN 0.810 nan 8.380 nan 0.000 0.443 42 R N -0.511 120.000 120.500 0.017 0.000 2.427 42 R HA 0.291 4.631 4.340 -0.000 0.000 0.262 42 R C -0.205 176.108 176.300 0.021 0.000 0.943 42 R CA -0.361 55.750 56.100 0.017 0.000 1.081 42 R CB 0.202 30.510 30.300 0.013 0.000 1.166 42 R HN -0.255 nan 8.270 nan 0.000 0.534 43 K N 1.974 122.391 120.400 0.028 0.000 2.205 43 K HA 0.163 4.483 4.320 -0.000 0.000 0.279 43 K C -0.437 176.196 176.600 0.055 0.000 1.027 43 K CA -0.194 56.116 56.287 0.039 0.000 0.932 43 K CB 1.279 33.809 32.500 0.050 0.000 1.032 43 K HN 0.175 nan 8.250 nan 0.000 0.466 44 Q N 1.501 121.340 119.800 0.064 0.000 2.259 44 Q HA 0.162 4.502 4.340 -0.000 0.000 0.249 44 Q C -0.645 175.448 176.000 0.155 0.000 0.914 44 Q CA -0.706 55.146 55.803 0.082 0.000 0.904 44 Q CB 1.061 29.835 28.738 0.062 0.000 1.213 44 Q HN 0.479 nan 8.270 nan 0.000 0.428 45 D N 1.662 122.134 120.400 0.120 0.000 2.414 45 D HA 0.168 4.808 4.640 -0.000 0.000 0.242 45 D C -0.712 175.703 176.300 0.192 0.000 1.129 45 D CA 0.663 54.731 54.000 0.114 0.000 0.885 45 D CB 0.448 41.269 40.800 0.036 0.000 1.198 45 D HN 0.378 nan 8.370 nan 0.000 0.437 46 Y N -1.433 118.868 120.300 0.003 0.000 2.705 46 Y HA 0.709 5.259 4.550 -0.000 0.000 0.332 46 Y C -0.381 175.520 175.900 0.003 0.000 1.221 46 Y CA -1.144 56.958 58.100 0.004 0.000 1.059 46 Y CB 1.467 39.929 38.460 0.004 0.000 1.298 46 Y HN 0.516 nan 8.280 nan 0.000 0.459 47 G N 0.450 109.258 108.800 0.013 0.000 2.376 47 G HA2 0.451 4.411 3.960 -0.000 0.000 0.302 47 G HA3 0.451 4.411 3.960 -0.000 0.000 0.302 47 G C -1.443 173.476 174.900 0.032 0.000 1.586 47 G CA -0.567 44.487 45.100 -0.077 0.000 0.907 47 G HN 1.211 nan 8.290 nan 0.000 0.655 48 S N 0.611 116.326 115.700 0.025 0.000 2.593 48 S HA 0.445 4.915 4.470 -0.000 0.000 0.269 48 S C 0.242 174.850 174.600 0.014 0.000 1.334 48 S CA -0.356 57.864 58.200 0.033 0.000 1.015 48 S CB 1.500 64.717 63.200 0.029 0.000 0.912 48 S HN 0.753 nan 8.310 nan 0.000 0.541 49 D N 0.651 121.068 120.400 0.028 0.000 2.531 49 D HA -0.045 4.595 4.640 -0.000 0.000 0.239 49 D C 0.924 177.229 176.300 0.007 0.000 1.144 49 D CA 0.428 54.449 54.000 0.035 0.000 0.869 49 D CB 0.391 41.226 40.800 0.059 0.000 1.160 49 D HN 0.710 nan 8.370 nan 0.000 0.484 50 E N 2.546 122.729 120.200 -0.027 0.000 2.331 50 E HA -0.217 4.133 4.350 -0.000 0.000 0.199 50 E C 0.529 176.971 176.600 -0.263 0.000 1.008 50 E CA 0.884 57.192 56.400 -0.153 0.000 0.843 50 E CB 0.068 29.640 29.700 -0.213 0.000 0.761 50 E HN 0.634 nan 8.360 nan 0.000 0.507 51 Y N -0.748 119.547 120.300 -0.008 0.000 2.531 51 Y HA 0.320 4.870 4.550 -0.000 0.000 0.249 51 Y C 0.440 176.335 175.900 -0.008 0.000 1.168 51 Y CA -0.700 57.395 58.100 -0.009 0.000 1.226 51 Y CB 0.866 39.321 38.460 -0.008 0.000 1.177 51 Y HN -0.120 nan 8.280 nan 0.000 0.527 52 A N 0.456 123.341 122.820 0.108 0.000 2.522 52 A HA 0.388 4.708 4.320 -0.000 0.000 0.256 52 A C 1.565 179.179 177.584 0.051 0.000 1.086 52 A CA 1.067 53.145 52.037 0.069 0.000 0.763 52 A CB -0.803 18.221 19.000 0.041 0.000 1.024 52 A HN 0.907 nan 8.150 nan 0.000 0.502 53 G N 1.352 110.181 108.800 0.049 0.000 2.199 53 G HA2 -0.251 3.709 3.960 -0.000 0.000 0.254 53 G HA3 -0.251 3.709 3.960 -0.000 0.000 0.254 53 G C 0.619 175.544 174.900 0.042 0.000 0.982 53 G CA 0.538 45.657 45.100 0.033 0.000 0.632 53 G HN 0.833 nan 8.290 nan 0.000 0.529 54 L N -0.179 121.093 121.223 0.081 0.000 2.607 54 L HA 0.290 4.630 4.340 -0.000 0.000 0.228 54 L C 1.678 178.598 176.870 0.084 0.000 1.123 54 L CA -0.122 54.780 54.840 0.103 0.000 0.890 54 L CB 0.204 42.381 42.059 0.197 0.000 1.103 54 L HN 0.095 nan 8.230 nan 0.000 0.468 55 R N 0.384 120.915 120.500 0.053 0.000 4.138 55 R HA 0.181 4.521 4.340 -0.000 0.000 0.206 55 R C -0.220 176.078 176.300 -0.003 0.000 1.667 55 R CA 0.078 56.181 56.100 0.005 0.000 1.481 55 R CB 0.058 30.353 30.300 -0.007 0.000 1.388 55 R HN -0.092 nan 8.270 nan 0.000 0.776 56 T N 0.001 114.553 114.554 -0.003 0.000 2.957 56 T HA 0.267 4.617 4.350 -0.000 0.000 0.336 56 T C -2.431 172.259 174.700 -0.017 0.000 1.462 56 T CA -1.241 60.852 62.100 -0.011 0.000 1.073 56 T CB 1.630 70.494 68.868 -0.006 0.000 1.319 56 T HN 0.152 nan 8.240 nan 0.000 0.485 57 P HA 0.385 nan 4.420 nan 0.000 0.258 57 P C 0.335 177.602 177.300 -0.054 0.000 1.416 57 P CA -0.198 62.880 63.100 -0.036 0.000 0.927 57 P CB -0.277 31.401 31.700 -0.036 0.000 1.444 58 A N 0.647 123.436 122.820 -0.051 0.000 2.613 58 A HA 0.033 4.353 4.320 -0.000 0.000 0.230 58 A C 0.283 177.804 177.584 -0.105 0.000 1.051 58 A CA 0.677 52.669 52.037 -0.075 0.000 0.754 58 A CB -0.149 18.821 19.000 -0.049 0.000 0.979 58 A HN 0.362 nan 8.150 nan 0.000 0.510 59 E N 0.522 120.616 120.200 -0.177 0.000 2.390 59 E HA 0.467 4.817 4.350 -0.000 0.000 0.277 59 E C -0.892 175.524 176.600 -0.305 0.000 0.939 59 E CA -0.517 55.757 56.400 -0.210 0.000 0.769 59 E CB 1.858 31.422 29.700 -0.227 0.000 1.251 59 E HN 0.708 nan 8.360 nan 0.000 0.450 60 S N 2.225 117.795 115.700 -0.216 0.000 2.537 60 S HA 0.232 4.702 4.470 -0.000 0.000 0.275 60 S C 0.361 174.823 174.600 -0.230 0.000 1.272 60 S CA -0.335 57.765 58.200 -0.167 0.000 1.050 60 S CB 0.254 63.419 63.200 -0.058 0.000 0.961 60 S HN 0.509 nan 8.310 nan 0.000 0.496 61 F N 3.869 123.787 119.950 -0.053 0.000 2.558 61 F HA 0.240 4.767 4.527 -0.000 0.000 0.298 61 F C 1.936 177.653 175.800 -0.139 0.000 1.119 61 F CA 0.838 58.798 58.000 -0.067 0.000 1.451 61 F CB -0.455 38.525 39.000 -0.034 0.000 1.091 61 F HN 0.988 nan 8.300 nan 0.000 0.563 62 G N -0.065 108.667 108.800 -0.113 0.000 2.542 62 G HA2 -0.242 3.718 3.960 -0.000 0.000 0.235 62 G HA3 -0.242 3.718 3.960 -0.000 0.000 0.235 62 G C -0.185 174.507 174.900 -0.347 0.000 1.286 62 G CA -0.463 44.330 45.100 -0.512 0.000 0.904 62 G HN 0.164 nan 8.290 nan 0.000 0.577 63 S N 0.448 116.028 115.700 -0.199 0.000 2.592 63 S HA 0.566 5.036 4.470 -0.000 0.000 0.271 63 S C 1.304 175.938 174.600 0.056 0.000 1.326 63 S CA 1.399 59.662 58.200 0.105 0.000 1.024 63 S CB 1.095 64.378 63.200 0.138 0.000 0.921 63 S HN 2.478 nan 8.310 nan 0.000 0.527 64 G N 2.040 110.880 108.800 0.065 0.000 2.797 64 G HA2 -0.162 3.798 3.960 -0.000 0.000 0.195 64 G HA3 -0.162 3.798 3.960 -0.000 0.000 0.195 64 G C 0.445 175.345 174.900 0.000 0.000 1.026 64 G CA -0.117 44.999 45.100 0.025 0.000 0.759 64 G HN 0.677 nan 8.290 nan 0.000 0.475 65 R N 0.933 121.428 120.500 -0.008 0.000 2.546 65 R HA 0.527 4.867 4.340 -0.000 0.000 0.320 65 R C 1.377 177.665 176.300 -0.020 0.000 1.021 65 R CA 0.559 56.631 56.100 -0.047 0.000 1.088 65 R CB 0.343 30.561 30.300 -0.137 0.000 1.278 65 R HN 1.432 nan 8.270 nan 0.000 0.557 66 G N 1.265 110.074 108.800 0.014 0.000 2.221 66 G HA2 -0.312 3.648 3.960 -0.000 0.000 0.265 66 G HA3 -0.312 3.648 3.960 -0.000 0.000 0.265 66 G C -0.422 174.494 174.900 0.026 0.000 1.041 66 G CA 0.321 45.432 45.100 0.018 0.000 0.807 66 G HN 0.515 nan 8.290 nan 0.000 0.502 67 Q N -0.968 118.866 119.800 0.056 0.000 2.413 67 Q HA 0.727 5.067 4.340 -0.000 0.000 0.276 67 Q C 0.300 176.375 176.000 0.125 0.000 1.099 67 Q CA -0.493 55.354 55.803 0.073 0.000 0.814 67 Q CB 2.063 30.844 28.738 0.071 0.000 1.379 67 Q HN 0.777 nan 8.270 nan 0.000 0.436 68 A N 0.670 123.546 122.820 0.093 0.000 2.466 68 A HA 0.070 4.390 4.320 -0.000 0.000 0.238 68 A C -0.558 177.153 177.584 0.211 0.000 1.074 68 A CA 0.015 52.099 52.037 0.079 0.000 0.774 68 A CB -0.144 18.878 19.000 0.036 0.000 1.015 68 A HN 0.773 nan 8.150 nan 0.000 0.498 69 H N 0.898 119.996 119.070 0.046 0.000 3.195 69 H HA 0.302 4.858 4.556 -0.000 0.000 0.241 69 H C -0.711 174.638 175.328 0.035 0.000 1.823 69 H CA -0.519 55.558 56.048 0.049 0.000 1.466 69 H CB -0.338 29.444 29.762 0.033 0.000 1.819 69 H HN 0.275 nan 8.280 nan 0.000 0.575 70 V N 3.461 123.468 119.914 0.155 0.000 2.459 70 V HA 0.192 4.312 4.120 -0.000 0.000 0.295 70 V C -2.053 174.074 176.094 0.054 0.000 1.029 70 V CA -2.383 59.969 62.300 0.087 0.000 0.874 70 V CB 1.852 33.718 31.823 0.073 0.000 0.985 70 V HN 0.430 nan 8.190 nan 0.000 0.438 71 P HA 0.240 nan 4.420 nan 0.000 0.267 71 P C -0.730 176.552 177.300 -0.030 0.000 1.205 71 P CA 0.106 63.182 63.100 -0.039 0.000 0.765 71 P CB 0.397 32.076 31.700 -0.036 0.000 0.828 72 K N 2.383 122.736 120.400 -0.078 0.000 2.385 72 K HA 0.591 4.911 4.320 -0.000 0.000 0.248 72 K C -0.829 175.735 176.600 -0.060 0.000 0.955 72 K CA -0.870 55.404 56.287 -0.021 0.000 0.816 72 K CB 2.018 34.578 32.500 0.101 0.000 1.250 72 K HN 0.197 nan 8.250 nan 0.000 0.434 73 Q N 1.708 121.505 119.800 -0.006 0.000 2.274 73 Q HA 0.190 4.530 4.340 -0.000 0.000 0.268 73 Q C -1.553 174.463 176.000 0.027 0.000 1.015 73 Q CA -0.101 55.697 55.803 -0.008 0.000 0.775 73 Q CB 0.989 29.717 28.738 -0.016 0.000 1.256 73 Q HN 0.587 nan 8.270 nan 0.000 0.442 74 D N 3.747 124.173 120.400 0.044 0.000 2.772 74 D HA -0.212 4.428 4.640 -0.000 0.000 0.233 74 D C 0.677 177.018 176.300 0.067 0.000 1.143 74 D CA 1.913 55.944 54.000 0.053 0.000 0.700 74 D CB -1.237 39.582 40.800 0.031 0.000 1.076 74 D HN 1.105 nan 8.370 nan 0.000 0.430 75 G N -0.550 108.314 108.800 0.106 0.000 2.225 75 G HA2 -0.364 3.596 3.960 -0.000 0.000 0.254 75 G HA3 -0.364 3.596 3.960 -0.000 0.000 0.254 75 G C 0.245 175.196 174.900 0.084 0.000 0.988 75 G CA 0.444 45.607 45.100 0.105 0.000 0.625 75 G HN 0.592 nan 8.290 nan 0.000 0.527 76 R N 0.499 121.037 120.500 0.064 0.000 2.460 76 R HA 0.771 5.111 4.340 -0.000 0.000 0.303 76 R C 0.397 176.724 176.300 0.045 0.000 0.968 76 R CA -0.211 55.917 56.100 0.048 0.000 0.889 76 R CB 1.601 31.920 30.300 0.032 0.000 1.123 76 R HN 0.598 nan 8.270 nan 0.000 0.455 77 A N 3.067 125.913 122.820 0.044 0.000 2.466 77 A HA 0.321 4.641 4.320 -0.000 0.000 0.238 77 A C 0.061 177.658 177.584 0.021 0.000 1.074 77 A CA 0.198 52.256 52.037 0.036 0.000 0.774 77 A CB 0.324 19.347 19.000 0.038 0.000 1.015 77 A HN 0.838 nan 8.150 nan 0.000 0.498 78 R N -0.976 119.531 120.500 0.012 0.000 2.781 78 R HA 0.593 4.933 4.340 -0.000 0.000 0.268 78 R C 0.913 177.214 176.300 0.002 0.000 1.047 78 R CA -0.185 55.919 56.100 0.006 0.000 0.925 78 R CB 0.963 31.264 30.300 0.002 0.000 1.246 78 R HN 0.971 nan 8.270 nan 0.000 0.456 79 R N -0.662 119.839 120.500 0.002 0.000 1.252 79 R HA -0.230 4.110 4.340 -0.000 0.000 0.031 79 R C -0.059 176.238 176.300 -0.005 0.000 0.958 79 R CA 2.019 58.120 56.100 0.001 0.000 1.965 79 R CB -1.917 28.383 30.300 -0.002 0.000 0.201 79 R HN 0.426 nan 8.270 nan 0.000 0.724 80 V N -0.331 119.580 119.914 -0.006 0.000 2.901 80 V HA 0.065 4.185 4.120 -0.000 0.000 0.307 80 V C -1.500 174.586 176.094 -0.013 0.000 1.084 80 V CA -0.064 62.230 62.300 -0.011 0.000 1.184 80 V CB 0.646 32.468 31.823 -0.003 0.000 0.941 80 V HN 0.308 nan 8.190 nan 0.000 0.493 81 P HA -0.190 nan 4.420 nan 0.000 0.217 81 P C 1.616 178.909 177.300 -0.012 0.000 1.148 81 P CA 1.813 64.896 63.100 -0.028 0.000 0.828 81 P CB -0.038 31.633 31.700 -0.048 0.000 0.783 82 Q N -0.849 118.947 119.800 -0.006 0.000 2.444 82 Q HA 0.101 4.441 4.340 -0.000 0.000 0.206 82 Q C 0.377 176.380 176.000 0.006 0.000 0.948 82 Q CA 0.371 56.175 55.803 0.002 0.000 0.946 82 Q CB -0.264 28.477 28.738 0.004 0.000 1.027 82 Q HN 0.042 nan 8.270 nan 0.000 0.513 83 A N 1.077 123.901 122.820 0.006 0.000 2.301 83 A HA 0.513 4.833 4.320 -0.000 0.000 0.312 83 A C -0.186 177.403 177.584 0.009 0.000 1.182 83 A CA -0.647 51.396 52.037 0.010 0.000 0.826 83 A CB 1.243 20.250 19.000 0.012 0.000 1.134 83 A HN 0.117 nan 8.150 nan 0.000 0.501 84 V N 4.144 124.064 119.914 0.011 0.000 2.540 84 V HA 0.113 4.233 4.120 -0.000 0.000 0.297 84 V C 0.568 176.669 176.094 0.011 0.000 1.024 84 V CA 0.589 62.895 62.300 0.010 0.000 1.105 84 V CB 0.243 32.072 31.823 0.012 0.000 0.938 84 V HN 1.034 nan 8.190 nan 0.000 0.482 85 K N 1.306 121.712 120.400 0.010 0.000 3.509 85 K HA -0.131 4.189 4.320 -0.000 0.000 0.302 85 K C 0.561 177.167 176.600 0.010 0.000 1.355 85 K CA 1.097 57.391 56.287 0.011 0.000 0.953 85 K CB -1.884 30.623 32.500 0.011 0.000 1.321 85 K HN 1.005 nan 8.250 nan 0.000 0.461 86 G N 1.246 110.050 108.800 0.006 0.000 2.562 86 G HA2 0.423 4.383 3.960 -0.000 0.000 0.275 86 G HA3 0.423 4.383 3.960 -0.000 0.000 0.275 86 G C 0.281 175.180 174.900 -0.002 0.000 1.196 86 G CA -0.294 44.808 45.100 0.002 0.000 0.908 86 G HN 0.320 nan 8.290 nan 0.000 0.524 87 R N -0.847 119.647 120.500 -0.009 0.000 2.774 87 R HA 0.348 4.688 4.340 -0.000 0.000 0.269 87 R C -0.406 175.875 176.300 -0.032 0.000 1.068 87 R CA -0.297 55.791 56.100 -0.019 0.000 1.180 87 R CB 0.259 30.540 30.300 -0.032 0.000 1.077 87 R HN 0.216 nan 8.270 nan 0.000 0.513 88 S N 0.725 116.404 115.700 -0.035 0.000 2.489 88 S HA 0.243 4.713 4.470 -0.000 0.000 0.277 88 S C 1.112 175.657 174.600 -0.093 0.000 1.230 88 S CA -0.198 57.978 58.200 -0.040 0.000 1.053 88 S CB 1.609 64.799 63.200 -0.016 0.000 0.955 88 S HN 0.725 nan 8.310 nan 0.000 0.488 89 A N 3.213 125.954 122.820 -0.132 0.000 1.859 89 A HA -0.120 4.200 4.320 -0.000 0.000 0.217 89 A C 0.706 177.982 177.584 -0.514 0.000 1.198 89 A CA 1.316 53.162 52.037 -0.318 0.000 0.629 89 A CB -0.334 18.485 19.000 -0.301 0.000 0.830 89 A HN 0.853 nan 8.150 nan 0.000 0.446 90 H N -0.572 118.489 119.070 -0.016 0.000 2.448 90 H HA 0.337 4.893 4.556 -0.000 0.000 0.237 90 H C -2.562 172.754 175.328 -0.021 0.000 1.391 90 H CA -1.602 54.433 56.048 -0.022 0.000 1.477 90 H CB 0.219 29.970 29.762 -0.018 0.000 1.520 90 H HN 0.485 nan 8.280 nan 0.000 0.502 91 P HA 0.334 nan 4.420 nan 0.000 0.281 91 P C -2.764 174.530 177.300 -0.010 0.000 1.281 91 P CA -1.767 61.346 63.100 0.021 0.000 0.811 91 P CB 0.741 32.439 31.700 -0.002 0.000 1.154 92 P HA 0.241 nan 4.420 nan 0.000 0.268 92 P C -0.600 176.575 177.300 -0.209 0.000 1.205 92 P CA 0.266 63.260 63.100 -0.177 0.000 0.771 92 P CB 0.337 31.893 31.700 -0.239 0.000 0.858 93 K N 1.211 121.463 120.400 -0.246 0.000 2.324 93 K HA 0.305 4.625 4.320 -0.000 0.000 0.253 93 K C 0.950 177.426 176.600 -0.207 0.000 0.932 93 K CA -0.556 55.624 56.287 -0.179 0.000 0.799 93 K CB 1.361 33.796 32.500 -0.108 0.000 1.154 93 K HN 0.213 nan 8.250 nan 0.000 0.425 94 T N 1.737 116.203 114.554 -0.145 0.000 2.788 94 T HA -0.123 4.227 4.350 -0.000 0.000 0.268 94 T C 0.957 175.610 174.700 -0.078 0.000 1.044 94 T CA 1.606 63.643 62.100 -0.104 0.000 1.139 94 T CB -0.042 68.795 68.868 -0.052 0.000 0.867 94 T HN 0.558 nan 8.240 nan 0.000 0.454 95 E N 1.191 121.349 120.200 -0.070 0.000 2.265 95 E HA -0.015 4.335 4.350 -0.000 0.000 0.196 95 E C 0.975 177.544 176.600 -0.052 0.000 0.996 95 E CA 0.519 56.889 56.400 -0.051 0.000 0.832 95 E CB -0.142 29.531 29.700 -0.045 0.000 0.756 95 E HN 0.425 nan 8.360 nan 0.000 0.491 96 K N 2.005 122.361 120.400 -0.073 0.000 2.451 96 K HA -0.064 4.256 4.320 -0.000 0.000 0.280 96 K C -0.479 176.095 176.600 -0.044 0.000 1.020 96 K CA -0.134 56.113 56.287 -0.066 0.000 1.008 96 K CB 0.432 32.874 32.500 -0.097 0.000 0.917 96 K HN -0.163 nan 8.250 nan 0.000 0.478 97 D N 4.215 124.598 120.400 -0.028 0.000 2.352 97 D HA 0.064 4.704 4.640 -0.000 0.000 0.245 97 D C 0.012 176.308 176.300 -0.007 0.000 1.224 97 D CA 0.032 54.023 54.000 -0.014 0.000 0.879 97 D CB 0.603 41.396 40.800 -0.011 0.000 1.057 97 D HN 0.511 nan 8.370 nan 0.000 0.491 98 R N 1.504 122.006 120.500 0.003 0.000 2.388 98 R HA 0.110 4.450 4.340 -0.000 0.000 0.247 98 R C 0.791 177.103 176.300 0.020 0.000 0.931 98 R CA -0.287 55.824 56.100 0.018 0.000 1.082 98 R CB 0.317 30.642 30.300 0.042 0.000 1.135 98 R HN 0.353 nan 8.270 nan 0.000 0.525 99 S N -0.031 115.677 115.700 0.012 0.000 2.672 99 S HA 0.522 4.992 4.470 -0.000 0.000 0.276 99 S C -0.097 174.507 174.600 0.008 0.000 1.207 99 S CA -0.734 57.473 58.200 0.011 0.000 1.002 99 S CB 1.215 64.421 63.200 0.009 0.000 0.998 99 S HN 0.074 nan 8.310 nan 0.000 0.542 100 L N 1.417 122.644 121.223 0.007 0.000 2.385 100 L HA 0.537 4.877 4.340 -0.000 0.000 0.273 100 L C -1.103 175.769 176.870 0.004 0.000 0.990 100 L CA -0.885 53.958 54.840 0.005 0.000 0.821 100 L CB 2.039 44.101 42.059 0.006 0.000 1.279 100 L HN 0.627 nan 8.230 nan 0.000 0.412 101 D N 2.332 122.734 120.400 0.002 0.000 2.253 101 D HA 0.681 5.321 4.640 -0.000 0.000 0.249 101 D C -1.020 175.281 176.300 0.001 0.000 1.049 101 D CA -0.049 53.952 54.000 0.001 0.000 0.929 101 D CB 2.009 42.809 40.800 0.000 0.000 1.176 101 D HN 0.065 nan 8.370 nan 0.000 0.437 102 L N 2.154 123.378 121.223 0.001 0.000 2.516 102 L HA 0.342 4.682 4.340 -0.000 0.000 0.267 102 L C -1.365 175.505 176.870 -0.001 0.000 0.957 102 L CA -0.658 54.181 54.840 -0.000 0.000 0.860 102 L CB 1.582 43.641 42.059 0.000 0.000 1.265 102 L HN 0.181 nan 8.230 nan 0.000 0.403 103 N N 3.029 121.728 118.700 -0.001 0.000 2.412 103 N HA 0.010 4.750 4.740 -0.000 0.000 0.254 103 N C 0.643 176.152 175.510 -0.002 0.000 1.232 103 N CA 0.078 53.127 53.050 -0.001 0.000 0.880 103 N CB 0.671 39.157 38.487 -0.002 0.000 1.076 103 N HN 0.575 nan 8.380 nan 0.000 0.458 104 D N 2.228 122.627 120.400 -0.001 0.000 2.133 104 D HA -0.173 4.467 4.640 -0.000 0.000 0.195 104 D C 1.210 177.508 176.300 -0.003 0.000 0.997 104 D CA 1.440 55.439 54.000 -0.002 0.000 0.840 104 D CB 0.224 41.023 40.800 -0.001 0.000 0.947 104 D HN 0.522 nan 8.370 nan 0.000 0.452 105 K N 0.503 120.901 120.400 -0.003 0.000 2.097 105 K HA -0.144 4.176 4.320 -0.000 0.000 0.206 105 K C 2.120 178.717 176.600 -0.006 0.000 1.049 105 K CA 0.835 57.120 56.287 -0.005 0.000 0.933 105 K CB -0.029 32.468 32.500 -0.004 0.000 0.717 105 K HN 0.149 nan 8.250 nan 0.000 0.442 106 E N 0.662 120.859 120.200 -0.005 0.000 2.072 106 E HA -0.149 4.201 4.350 -0.000 0.000 0.191 106 E C 2.157 178.753 176.600 -0.007 0.000 0.985 106 E CA 0.812 57.209 56.400 -0.006 0.000 0.801 106 E CB 0.178 29.875 29.700 -0.004 0.000 0.750 106 E HN 0.123 nan 8.360 nan 0.000 0.452 107 R N 0.229 120.726 120.500 -0.006 0.000 2.090 107 R HA -0.112 4.228 4.340 -0.000 0.000 0.228 107 R C 2.154 178.448 176.300 -0.010 0.000 1.110 107 R CA 1.326 57.422 56.100 -0.007 0.000 0.973 107 R CB 0.052 30.350 30.300 -0.004 0.000 0.869 107 R HN 0.227 nan 8.270 nan 0.000 0.440 108 Q N 0.185 119.980 119.800 -0.010 0.000 2.167 108 Q HA -0.153 4.187 4.340 -0.000 0.000 0.202 108 Q C 2.008 177.996 176.000 -0.019 0.000 0.970 108 Q CA 1.100 56.896 55.803 -0.013 0.000 0.855 108 Q CB -0.026 28.706 28.738 -0.010 0.000 0.911 108 Q HN 0.201 nan 8.270 nan 0.000 0.438 109 L N 0.301 121.514 121.223 -0.017 0.000 2.141 109 L HA -0.032 4.307 4.340 -0.000 0.000 0.209 109 L C 2.028 178.883 176.870 -0.025 0.000 1.094 109 L CA 1.818 56.646 54.840 -0.021 0.000 0.763 109 L CB -0.652 41.398 42.059 -0.016 0.000 0.908 109 L HN 0.092 nan 8.230 nan 0.000 0.437 110 A N -1.193 121.615 122.820 -0.020 0.000 1.930 110 A HA -0.091 4.229 4.320 -0.000 0.000 0.217 110 A C 2.221 179.788 177.584 -0.028 0.000 1.175 110 A CA 1.716 53.740 52.037 -0.020 0.000 0.627 110 A CB -0.928 18.064 19.000 -0.013 0.000 0.815 110 A HN 0.289 nan 8.150 nan 0.000 0.443 111 V N 0.053 119.949 119.914 -0.029 0.000 2.295 111 V HA -0.275 3.845 4.120 -0.000 0.000 0.246 111 V C 2.629 178.683 176.094 -0.065 0.000 1.049 111 V CA 2.287 64.565 62.300 -0.037 0.000 1.024 111 V CB -0.841 30.966 31.823 -0.027 0.000 0.648 111 V HN 0.536 nan 8.190 nan 0.000 0.447 112 R N -0.021 120.436 120.500 -0.072 0.000 2.081 112 R HA -0.153 4.187 4.340 -0.000 0.000 0.235 112 R C 2.675 178.904 176.300 -0.120 0.000 1.131 112 R CA 1.670 57.704 56.100 -0.111 0.000 0.960 112 R CB -0.657 29.593 30.300 -0.082 0.000 0.856 112 R HN 0.462 nan 8.270 nan 0.000 0.436 113 S N 0.265 115.921 115.700 -0.074 0.000 2.382 113 S HA -0.119 4.351 4.470 -0.000 0.000 0.228 113 S C 2.012 176.576 174.600 -0.059 0.000 1.027 113 S CA 1.180 59.345 58.200 -0.058 0.000 0.991 113 S CB -0.114 63.066 63.200 -0.033 0.000 0.823 113 S HN 0.450 nan 8.310 nan 0.000 0.469 114 A N 1.155 123.942 122.820 -0.056 0.000 1.930 114 A HA 0.074 4.394 4.320 -0.000 0.000 0.217 114 A C 2.066 179.613 177.584 -0.061 0.000 1.175 114 A CA 1.211 53.223 52.037 -0.041 0.000 0.627 114 A CB -0.753 18.230 19.000 -0.029 0.000 0.815 114 A HN 0.507 nan 8.150 nan 0.000 0.443 115 L N -0.151 120.996 121.223 -0.127 0.000 2.012 115 L HA -0.123 4.217 4.340 -0.000 0.000 0.210 115 L C 2.867 179.539 176.870 -0.330 0.000 1.073 115 L CA 2.062 56.754 54.840 -0.247 0.000 0.748 115 L CB -1.182 40.621 42.059 -0.426 0.000 0.891 115 L HN 0.396 nan 8.230 nan 0.000 0.431 116 A N -0.905 121.749 122.820 -0.278 0.000 1.902 116 A HA -0.142 4.178 4.320 -0.000 0.000 0.217 116 A C 2.384 179.978 177.584 0.016 0.000 1.181 116 A CA 1.699 53.664 52.037 -0.121 0.000 0.623 116 A CB -0.978 17.975 19.000 -0.078 0.000 0.818 116 A HN 0.468 nan 8.150 nan 0.000 0.443 117 A N -0.948 121.871 122.820 -0.001 0.000 2.131 117 A HA -0.061 4.259 4.320 -0.000 0.000 0.220 117 A C 2.120 179.737 177.584 0.055 0.000 1.158 117 A CA 2.071 54.125 52.037 0.029 0.000 0.665 117 A CB -1.057 17.953 19.000 0.017 0.000 0.795 117 A HN 0.453 nan 8.150 nan 0.000 0.460 118 T N -0.012 114.594 114.554 0.087 0.000 2.904 118 T HA 0.114 4.464 4.350 -0.000 0.000 0.267 118 T C 1.663 176.443 174.700 0.133 0.000 1.059 118 T CA 1.078 63.252 62.100 0.123 0.000 1.137 118 T CB -0.181 68.846 68.868 0.266 0.000 0.879 118 T HN 0.547 nan 8.240 nan 0.000 0.467 119 A N 1.365 124.300 122.820 0.193 0.000 2.412 119 A HA 0.191 4.511 4.320 -0.000 0.000 0.253 119 A C 0.415 178.048 177.584 0.081 0.000 1.334 119 A CA -0.137 51.980 52.037 0.133 0.000 0.929 119 A CB -0.133 18.983 19.000 0.193 0.000 0.983 119 A HN 0.244 nan 8.150 nan 0.000 0.508 120 D N -0.221 120.223 120.400 0.074 0.000 2.389 120 D HA 0.500 5.140 4.640 -0.000 0.000 0.256 120 D C 0.980 177.335 176.300 0.092 0.000 1.239 120 D CA 0.306 54.349 54.000 0.072 0.000 0.925 120 D CB 1.299 42.137 40.800 0.064 0.000 1.145 120 D HN 0.055 nan 8.370 nan 0.000 0.542 121 A N 3.535 126.427 122.820 0.119 0.000 1.986 121 A HA -0.206 4.114 4.320 -0.000 0.000 0.220 121 A C 1.560 179.277 177.584 0.222 0.000 1.171 121 A CA 1.466 53.636 52.037 0.221 0.000 0.640 121 A CB -0.024 19.106 19.000 0.216 0.000 0.811 121 A HN 0.492 nan 8.150 nan 0.000 0.451 122 D N -0.386 120.090 120.400 0.127 0.000 2.149 122 D HA -0.044 4.596 4.640 -0.000 0.000 0.201 122 D C 1.914 178.279 176.300 0.108 0.000 0.972 122 D CA 0.645 54.705 54.000 0.100 0.000 0.835 122 D CB -0.281 40.555 40.800 0.060 0.000 0.966 122 D HN 0.433 nan 8.370 nan 0.000 0.476 123 L N 0.310 121.592 121.223 0.098 0.000 2.027 123 L HA -0.138 4.202 4.340 -0.000 0.000 0.206 123 L C 2.377 179.317 176.870 0.117 0.000 1.074 123 L CA 0.660 55.552 54.840 0.087 0.000 0.745 123 L CB -0.117 41.982 42.059 0.066 0.000 0.898 123 L HN -0.059 nan 8.230 nan 0.000 0.433 124 V N -0.077 119.916 119.914 0.131 0.000 2.332 124 V HA -0.320 3.800 4.120 -0.000 0.000 0.248 124 V C 2.638 178.907 176.094 0.292 0.000 1.055 124 V CA 1.875 64.257 62.300 0.137 0.000 1.038 124 V CB -0.892 30.906 31.823 -0.041 0.000 0.651 124 V HN 0.523 nan 8.190 nan 0.000 0.450 125 A N -0.599 122.433 122.820 0.353 0.000 1.968 125 A HA -0.180 4.140 4.320 -0.000 0.000 0.217 125 A C 1.981 179.671 177.584 0.176 0.000 1.169 125 A CA 1.600 53.839 52.037 0.336 0.000 0.638 125 A CB -0.474 18.646 19.000 0.200 0.000 0.812 125 A HN 0.509 nan 8.150 nan 0.000 0.446 126 D N -0.523 119.956 120.400 0.132 0.000 2.144 126 D HA -0.125 4.515 4.640 -0.000 0.000 0.200 126 D C 2.021 178.362 176.300 0.068 0.000 0.978 126 D CA 0.925 54.973 54.000 0.080 0.000 0.833 126 D CB -0.294 40.544 40.800 0.064 0.000 0.961 126 D HN 0.453 nan 8.370 nan 0.000 0.470 127 R N -0.439 120.119 120.500 0.096 0.000 2.193 127 R HA -0.093 4.247 4.340 -0.000 0.000 0.229 127 R C 1.150 177.437 176.300 -0.022 0.000 1.110 127 R CA 1.418 57.555 56.100 0.062 0.000 0.988 127 R CB 0.129 30.511 30.300 0.136 0.000 0.871 127 R HN 0.312 nan 8.270 nan 0.000 0.458 128 G N -1.292 107.513 108.800 0.008 0.000 2.296 128 G HA2 -0.186 3.774 3.960 -0.000 0.000 0.188 128 G HA3 -0.186 3.774 3.960 -0.000 0.000 0.188 128 G C -0.519 174.345 174.900 -0.059 0.000 1.000 128 G CA -0.097 44.968 45.100 -0.059 0.000 0.672 128 G HN 0.472 nan 8.290 nan 0.000 0.483 129 H N 1.529 120.651 119.070 0.087 0.000 2.897 129 H HA 0.468 5.024 4.556 -0.000 0.000 0.347 129 H C 0.007 175.496 175.328 0.268 0.000 1.068 129 H CA 0.602 56.714 56.048 0.107 0.000 1.426 129 H CB 0.684 30.434 29.762 -0.021 0.000 1.410 129 H HN 0.063 nan 8.280 nan 0.000 0.597 130 E N 3.636 124.042 120.200 0.344 0.000 2.133 130 E HA 0.294 4.644 4.350 -0.000 0.000 0.274 130 E C -0.850 176.006 176.600 0.427 0.000 0.930 130 E CA -0.434 56.144 56.400 0.295 0.000 0.770 130 E CB 0.959 30.736 29.700 0.129 0.000 1.104 130 E HN 0.556 nan 8.360 nan 0.000 0.403 131 F N -1.063 118.902 119.950 0.024 0.000 2.769 131 F HA 0.408 4.935 4.527 -0.000 0.000 0.313 131 F C -1.416 174.387 175.800 0.005 0.000 1.146 131 F CA -1.268 56.737 58.000 0.009 0.000 0.934 131 F CB 1.206 40.201 39.000 -0.009 0.000 1.283 131 F HN -0.003 nan 8.300 nan 0.000 0.443 132 D N 2.192 122.563 120.400 -0.048 0.000 2.464 132 D HA 0.587 5.227 4.640 -0.000 0.000 0.243 132 D C -0.710 175.567 176.300 -0.037 0.000 1.104 132 D CA -0.292 53.624 54.000 -0.139 0.000 0.883 132 D CB 1.319 42.086 40.800 -0.055 0.000 1.050 132 D HN 0.755 nan 8.370 nan 0.000 0.524 133 R N 1.437 121.890 120.500 -0.077 0.000 2.728 133 R HA 0.226 4.566 4.340 -0.000 0.000 0.274 133 R C -0.855 175.491 176.300 0.076 0.000 1.032 133 R CA -0.421 55.728 56.100 0.082 0.000 0.866 133 R CB 1.393 31.849 30.300 0.260 0.000 1.263 133 R HN 0.098 nan 8.270 nan 0.000 0.475 134 D N 0.353 120.807 120.400 0.090 0.000 2.995 134 D HA 0.062 4.702 4.640 -0.000 0.000 0.289 134 D C -0.506 175.854 176.300 0.099 0.000 1.116 134 D CA 0.573 54.620 54.000 0.079 0.000 0.994 134 D CB 0.261 41.089 40.800 0.047 0.000 1.209 134 D HN 0.425 nan 8.370 nan 0.000 0.458 135 E N 0.882 121.133 120.200 0.086 0.000 2.344 135 E HA 0.376 4.726 4.350 -0.000 0.000 0.270 135 E C -0.642 175.989 176.600 0.052 0.000 1.021 135 E CA 0.028 56.468 56.400 0.066 0.000 0.887 135 E CB 2.013 31.764 29.700 0.086 0.000 0.997 135 E HN -0.193 nan 8.360 nan 0.000 0.429 136 V N 4.748 124.674 119.914 0.021 0.000 3.000 136 V HA 0.318 4.438 4.120 -0.000 0.000 0.300 136 V C -2.399 173.675 176.094 -0.033 0.000 1.251 136 V CA -1.972 60.318 62.300 -0.017 0.000 0.972 136 V CB 2.508 34.321 31.823 -0.017 0.000 1.065 136 V HN 0.609 nan 8.190 nan 0.000 0.431 137 P HA 0.116 nan 4.420 nan 0.000 0.271 137 P C -0.480 176.797 177.300 -0.039 0.000 1.233 137 P CA 0.134 63.231 63.100 -0.005 0.000 0.789 137 P CB 0.742 32.541 31.700 0.167 0.000 0.951 138 V N 2.426 122.303 119.914 -0.062 0.000 2.387 138 V HA 0.042 4.162 4.120 -0.000 0.000 0.260 138 V C 0.762 176.837 176.094 -0.031 0.000 1.054 138 V CA -0.254 61.989 62.300 -0.097 0.000 0.967 138 V CB 0.611 32.314 31.823 -0.200 0.000 1.036 138 V HN 0.237 nan 8.190 nan 0.000 0.481 139 V N 6.573 126.508 119.914 0.035 0.000 2.498 139 V HA 0.442 4.562 4.120 -0.000 0.000 0.279 139 V C 0.180 176.340 176.094 0.109 0.000 1.048 139 V CA -0.053 62.283 62.300 0.060 0.000 0.967 139 V CB 1.725 33.557 31.823 0.016 0.000 0.988 139 V HN 0.602 nan 8.190 nan 0.000 0.473 140 V N 3.535 123.475 119.914 0.043 0.000 3.040 140 V HA 0.525 4.645 4.120 -0.000 0.000 0.312 140 V C 0.155 176.289 176.094 0.065 0.000 1.115 140 V CA -0.603 61.724 62.300 0.045 0.000 0.998 140 V CB 2.761 34.517 31.823 -0.112 0.000 1.042 140 V HN 0.975 nan 8.190 nan 0.000 0.433 141 S N 0.619 116.379 115.700 0.099 0.000 2.600 141 S HA 0.105 4.575 4.470 -0.000 0.000 0.265 141 S C 0.602 175.289 174.600 0.145 0.000 1.325 141 S CA -0.164 58.098 58.200 0.103 0.000 1.002 141 S CB 0.650 63.906 63.200 0.093 0.000 0.921 141 S HN 0.703 nan 8.310 nan 0.000 0.554 142 D N 0.758 121.230 120.400 0.121 0.000 2.263 142 D HA -0.065 4.575 4.640 -0.000 0.000 0.208 142 D C 0.933 177.321 176.300 0.146 0.000 0.971 142 D CA 1.012 55.093 54.000 0.134 0.000 0.867 142 D CB -0.418 40.437 40.800 0.091 0.000 0.929 142 D HN 0.616 nan 8.370 nan 0.000 0.492 143 D N -0.337 120.141 120.400 0.131 0.000 2.384 143 D HA -0.132 4.508 4.640 -0.000 0.000 0.222 143 D C 1.578 177.958 176.300 0.133 0.000 0.976 143 D CA 0.073 54.136 54.000 0.105 0.000 0.915 143 D CB -0.344 40.506 40.800 0.084 0.000 0.896 143 D HN 0.255 nan 8.370 nan 0.000 0.523 144 F N 1.840 121.816 119.950 0.043 0.000 2.234 144 F HA -0.100 4.427 4.527 -0.000 0.000 0.299 144 F C 1.875 177.689 175.800 0.023 0.000 1.087 144 F CA 1.126 59.152 58.000 0.043 0.000 1.340 144 F CB 0.091 39.135 39.000 0.072 0.000 1.031 144 F HN -0.131 nan 8.300 nan 0.000 0.500 145 E N -0.243 119.994 120.200 0.063 0.000 2.472 145 E HA -0.166 4.184 4.350 -0.000 0.000 0.200 145 E C 0.771 177.309 176.600 -0.103 0.000 1.046 145 E CA 0.809 57.184 56.400 -0.042 0.000 0.871 145 E CB -0.186 29.549 29.700 0.058 0.000 0.806 145 E HN 0.557 nan 8.360 nan 0.000 0.533 146 D N 0.027 120.371 120.400 -0.093 0.000 2.369 146 D HA 0.081 4.721 4.640 -0.000 0.000 0.211 146 D C 0.484 176.712 176.300 -0.120 0.000 1.077 146 D CA 0.049 54.001 54.000 -0.081 0.000 0.842 146 D CB 0.575 41.355 40.800 -0.033 0.000 0.947 146 D HN 0.117 nan 8.370 nan 0.000 0.509 147 L N 0.783 121.882 121.223 -0.208 0.000 2.439 147 L HA 0.056 4.396 4.340 -0.000 0.000 0.269 147 L C 1.454 178.205 176.870 -0.199 0.000 1.179 147 L CA -0.255 54.456 54.840 -0.215 0.000 0.828 147 L CB 1.615 43.472 42.059 -0.337 0.000 1.106 147 L HN -0.211 nan 8.230 nan 0.000 0.467 148 V N 0.109 119.938 119.914 -0.141 0.000 3.090 148 V HA 0.100 4.220 4.120 -0.000 0.000 0.237 148 V C 0.574 176.602 176.094 -0.110 0.000 1.209 148 V CA 0.328 62.557 62.300 -0.117 0.000 1.209 148 V CB 0.180 31.955 31.823 -0.080 0.000 0.971 148 V HN 0.581 nan 8.190 nan 0.000 0.477 149 K N 1.155 121.499 120.400 -0.094 0.000 2.249 149 K HA 0.305 4.625 4.320 -0.000 0.000 0.280 149 K C 1.049 177.596 176.600 -0.089 0.000 1.033 149 K CA 0.071 56.312 56.287 -0.077 0.000 0.946 149 K CB 1.263 33.731 32.500 -0.053 0.000 1.005 149 K HN 0.124 nan 8.250 nan 0.000 0.469 150 T N 2.000 116.508 114.554 -0.077 0.000 2.777 150 T HA -0.111 4.239 4.350 -0.000 0.000 0.266 150 T C 1.588 176.264 174.700 -0.041 0.000 1.040 150 T CA 1.120 63.175 62.100 -0.075 0.000 1.141 150 T CB 0.120 68.953 68.868 -0.058 0.000 0.868 150 T HN 0.426 nan 8.240 nan 0.000 0.444 151 Q N 0.864 120.646 119.800 -0.030 0.000 2.234 151 Q HA -0.137 4.203 4.340 -0.000 0.000 0.206 151 Q C 2.116 178.106 176.000 -0.017 0.000 0.980 151 Q CA 1.162 56.954 55.803 -0.018 0.000 0.869 151 Q CB -0.168 28.558 28.738 -0.019 0.000 0.912 151 Q HN 0.671 nan 8.270 nan 0.000 0.436 152 E N -0.227 119.958 120.200 -0.024 0.000 2.112 152 E HA -0.074 4.276 4.350 -0.000 0.000 0.190 152 E C 2.077 178.686 176.600 0.014 0.000 0.979 152 E CA 0.649 57.041 56.400 -0.013 0.000 0.814 152 E CB 0.241 29.924 29.700 -0.028 0.000 0.762 152 E HN 0.104 nan 8.360 nan 0.000 0.460 153 V N 1.111 121.027 119.914 0.004 0.000 2.626 153 V HA -0.184 3.936 4.120 -0.000 0.000 0.252 153 V C 2.290 178.456 176.094 0.119 0.000 1.067 153 V CA 0.955 63.301 62.300 0.077 0.000 1.081 153 V CB -0.202 31.616 31.823 -0.009 0.000 0.686 153 V HN 0.102 nan 8.190 nan 0.000 0.468 154 V N -0.277 119.677 119.914 0.067 0.000 2.261 154 V HA -0.243 3.877 4.120 -0.000 0.000 0.246 154 V C 2.578 178.665 176.094 -0.013 0.000 1.047 154 V CA 2.387 64.721 62.300 0.057 0.000 1.015 154 V CB -0.716 31.107 31.823 -0.000 0.000 0.642 154 V HN 0.551 nan 8.190 nan 0.000 0.446 155 S N 0.092 115.782 115.700 -0.017 0.000 2.359 155 S HA -0.217 4.253 4.470 -0.000 0.000 0.224 155 S C 1.903 176.515 174.600 0.019 0.000 1.035 155 S CA 1.976 60.163 58.200 -0.021 0.000 1.018 155 S CB -0.495 62.701 63.200 -0.007 0.000 0.876 155 S HN 0.461 nan 8.310 nan 0.000 0.448 156 L N 1.722 122.985 121.223 0.067 0.000 2.083 156 L HA -0.003 4.337 4.340 -0.000 0.000 0.209 156 L C 1.852 178.773 176.870 0.086 0.000 1.083 156 L CA 1.617 56.515 54.840 0.096 0.000 0.752 156 L CB -0.566 41.594 42.059 0.168 0.000 0.899 156 L HN 0.297 nan 8.230 nan 0.000 0.433 157 L N -0.949 120.346 121.223 0.120 0.000 2.109 157 L HA -0.130 4.210 4.340 -0.000 0.000 0.207 157 L C 2.437 179.368 176.870 0.102 0.000 1.086 157 L CA 1.138 56.059 54.840 0.136 0.000 0.760 157 L CB -0.593 41.618 42.059 0.253 0.000 0.910 157 L HN 0.338 nan 8.230 nan 0.000 0.437 158 E N 0.452 120.677 120.200 0.041 0.000 2.150 158 E HA -0.152 4.198 4.350 -0.000 0.000 0.193 158 E C 2.271 178.882 176.600 0.017 0.000 0.985 158 E CA 1.000 57.403 56.400 0.006 0.000 0.814 158 E CB -0.083 29.550 29.700 -0.112 0.000 0.752 158 E HN 0.478 nan 8.360 nan 0.000 0.466 159 A N 1.018 123.847 122.820 0.015 0.000 1.968 159 A HA -0.050 4.270 4.320 -0.000 0.000 0.217 159 A C 1.998 179.580 177.584 -0.004 0.000 1.169 159 A CA 0.717 52.763 52.037 0.016 0.000 0.638 159 A CB -0.251 18.767 19.000 0.030 0.000 0.812 159 A HN 0.130 nan 8.150 nan 0.000 0.446 160 L N -0.390 120.816 121.223 -0.029 0.000 2.591 160 L HA 0.050 4.390 4.340 -0.000 0.000 0.228 160 L C -0.306 176.535 176.870 -0.049 0.000 1.133 160 L CA 0.053 54.826 54.840 -0.112 0.000 0.880 160 L CB -0.361 41.591 42.059 -0.179 0.000 1.033 160 L HN 0.341 nan 8.230 nan 0.000 0.450 161 D N -0.296 120.114 120.400 0.017 0.000 2.772 161 D HA -0.180 4.460 4.640 -0.000 0.000 0.233 161 D C 0.759 177.121 176.300 0.103 0.000 1.143 161 D CA 0.667 54.702 54.000 0.058 0.000 0.700 161 D CB -1.084 39.741 40.800 0.040 0.000 1.076 161 D HN 0.205 nan 8.370 nan 0.000 0.430 162 V N -0.560 119.416 119.914 0.102 0.000 3.398 162 V HA -0.012 4.108 4.120 -0.000 0.000 0.298 162 V C 1.628 177.794 176.094 0.120 0.000 1.496 162 V CA 0.469 62.831 62.300 0.103 0.000 1.044 162 V CB 0.396 32.213 31.823 -0.011 0.000 0.880 162 V HN 0.328 nan 8.190 nan 0.000 0.443 163 H N 0.864 119.970 119.070 0.061 0.000 2.524 163 H HA 0.088 4.644 4.556 -0.000 0.000 0.282 163 H C 2.019 177.391 175.328 0.074 0.000 1.016 163 H CA 1.569 57.658 56.048 0.069 0.000 1.270 163 H CB 0.282 30.081 29.762 0.062 0.000 1.394 163 H HN 0.441 nan 8.280 nan 0.000 0.568 164 A N 0.164 123.025 122.820 0.068 0.000 2.024 164 A HA -0.200 4.120 4.320 -0.000 0.000 0.220 164 A C 2.085 179.661 177.584 -0.014 0.000 1.164 164 A CA 1.832 53.886 52.037 0.027 0.000 0.643 164 A CB -0.486 18.564 19.000 0.085 0.000 0.806 164 A HN 0.594 nan 8.150 nan 0.000 0.451 165 D N -0.307 120.102 120.400 0.015 0.000 2.219 165 D HA -0.057 4.583 4.640 -0.000 0.000 0.205 165 D C 1.609 177.892 176.300 -0.029 0.000 0.970 165 D CA 0.931 54.954 54.000 0.039 0.000 0.851 165 D CB -0.179 40.672 40.800 0.084 0.000 0.943 165 D HN 0.520 nan 8.370 nan 0.000 0.488 166 I N 0.216 120.703 120.570 -0.139 0.000 2.617 166 I HA -0.124 4.046 4.170 -0.000 0.000 0.256 166 I C 1.341 177.356 176.117 -0.171 0.000 1.167 166 I CA 0.630 61.830 61.300 -0.167 0.000 1.469 166 I CB -0.065 37.771 38.000 -0.273 0.000 1.098 166 I HN -0.068 nan 8.210 nan 0.000 0.436 167 D N 0.661 120.936 120.400 -0.208 0.000 2.269 167 D HA -0.128 4.512 4.640 -0.000 0.000 0.208 167 D C 2.136 178.410 176.300 -0.043 0.000 0.963 167 D CA 0.678 54.619 54.000 -0.098 0.000 0.864 167 D CB -0.123 40.643 40.800 -0.056 0.000 0.936 167 D HN 0.296 nan 8.370 nan 0.000 0.505 168 R N 0.834 121.312 120.500 -0.037 0.000 2.062 168 R HA 0.021 4.361 4.340 -0.000 0.000 0.229 168 R C 1.726 178.015 176.300 -0.018 0.000 1.128 168 R CA 1.150 57.239 56.100 -0.017 0.000 0.960 168 R CB -0.004 30.291 30.300 -0.008 0.000 0.855 168 R HN 0.012 nan 8.270 nan 0.000 0.432 169 A N 0.166 122.974 122.820 -0.020 0.000 2.259 169 A HA -0.027 4.293 4.320 -0.000 0.000 0.208 169 A C 0.468 178.046 177.584 -0.009 0.000 1.201 169 A CA 0.442 52.472 52.037 -0.011 0.000 0.824 169 A CB -0.068 18.933 19.000 0.001 0.000 0.838 169 A HN 0.333 nan 8.150 nan 0.000 0.485 170 D N 0.692 121.084 120.400 -0.015 0.000 2.881 170 D HA 0.189 4.829 4.640 -0.000 0.000 0.240 170 D C -0.439 175.858 176.300 -0.004 0.000 1.249 170 D CA 0.203 54.197 54.000 -0.010 0.000 0.839 170 D CB -0.185 40.608 40.800 -0.011 0.000 1.042 170 D HN 0.481 nan 8.370 nan 0.000 0.475 171 E N 0.039 120.239 120.200 0.000 0.000 2.409 171 E HA 0.162 4.512 4.350 -0.000 0.000 0.259 171 E C -0.663 175.950 176.600 0.022 0.000 0.932 171 E CA -0.617 55.788 56.400 0.010 0.000 0.809 171 E CB 1.245 30.951 29.700 0.011 0.000 1.341 171 E HN 0.160 nan 8.360 nan 0.000 0.405 172 T N 0.381 114.953 114.554 0.030 0.000 2.851 172 T HA 0.229 4.579 4.350 -0.000 0.000 0.298 172 T C 0.084 174.856 174.700 0.121 0.000 0.977 172 T CA -0.687 61.456 62.100 0.071 0.000 1.126 172 T CB 1.387 70.283 68.868 0.046 0.000 0.916 172 T HN 0.244 nan 8.240 nan 0.000 0.529 173 K N 3.337 123.811 120.400 0.122 0.000 2.156 173 K HA 0.415 4.735 4.320 -0.000 0.000 0.271 173 K C -0.708 175.949 176.600 0.095 0.000 0.995 173 K CA -0.874 55.465 56.287 0.088 0.000 0.890 173 K CB 0.813 33.340 32.500 0.045 0.000 1.073 173 K HN 0.712 nan 8.250 nan 0.000 0.454 174 I N 5.416 126.003 120.570 0.028 0.000 2.282 174 I HA 0.115 4.285 4.170 -0.000 0.000 0.290 174 I C 0.066 176.131 176.117 -0.087 0.000 1.090 174 I CA -0.559 60.682 61.300 -0.098 0.000 1.231 174 I CB 0.884 38.817 38.000 -0.112 0.000 1.434 174 I HN 0.532 nan 8.210 nan 0.000 0.487 175 K N 4.248 124.592 120.400 -0.094 0.000 2.518 175 K HA 0.212 4.532 4.320 -0.000 0.000 0.276 175 K C 0.307 176.866 176.600 -0.067 0.000 0.974 175 K CA -0.172 56.076 56.287 -0.065 0.000 0.986 175 K CB 0.518 32.983 32.500 -0.059 0.000 0.901 175 K HN 0.659 nan 8.250 nan 0.000 0.497 176 A N 1.796 124.589 122.820 -0.045 0.000 2.327 176 A HA 0.649 4.969 4.320 -0.000 0.000 0.283 176 A C 0.417 177.977 177.584 -0.040 0.000 1.127 176 A CA 0.361 52.374 52.037 -0.040 0.000 0.810 176 A CB 0.400 19.384 19.000 -0.028 0.000 1.066 176 A HN 0.827 nan 8.150 nan 0.000 0.492 177 G N 0.585 109.361 108.800 -0.039 0.000 2.662 177 G HA2 -0.111 3.849 3.960 -0.000 0.000 0.686 177 G HA3 -0.111 3.849 3.960 -0.000 0.000 0.686 177 G C 0.113 174.987 174.900 -0.043 0.000 1.271 177 G CA -0.016 45.062 45.100 -0.036 0.000 0.816 177 G HN 0.805 nan 8.290 nan 0.000 0.608 178 Q N 0.050 119.828 119.800 -0.038 0.000 2.561 178 Q HA 0.006 4.345 4.340 -0.000 0.000 0.217 178 Q C 2.566 178.539 176.000 -0.045 0.000 0.980 178 Q CA 1.093 56.872 55.803 -0.040 0.000 0.927 178 Q CB -0.199 28.519 28.738 -0.033 0.000 0.980 178 Q HN 0.990 nan 8.270 nan 0.000 0.525 179 G N 0.568 109.340 108.800 -0.047 0.000 2.450 179 G HA2 -0.331 3.629 3.960 -0.000 0.000 0.220 179 G HA3 -0.331 3.629 3.960 -0.000 0.000 0.220 179 G C 1.380 176.249 174.900 -0.052 0.000 1.130 179 G CA 1.031 46.102 45.100 -0.048 0.000 0.760 179 G HN 0.399 nan 8.290 nan 0.000 0.557 180 S N 1.120 116.779 115.700 -0.067 0.000 2.365 180 S HA -0.085 4.385 4.470 -0.000 0.000 0.225 180 S C 2.579 177.145 174.600 -0.057 0.000 1.039 180 S CA 1.814 59.964 58.200 -0.084 0.000 1.033 180 S CB -0.511 62.628 63.200 -0.102 0.000 0.887 180 S HN 0.647 nan 8.310 nan 0.000 0.447 181 A N 0.690 123.483 122.820 -0.046 0.000 2.248 181 A HA 0.112 4.432 4.320 -0.000 0.000 0.210 181 A C 1.865 179.432 177.584 -0.027 0.000 1.174 181 A CA 0.609 52.626 52.037 -0.033 0.000 0.750 181 A CB -0.303 18.679 19.000 -0.029 0.000 0.780 181 A HN 0.667 nan 8.150 nan 0.000 0.478 182 R N -1.707 118.775 120.500 -0.030 0.000 2.543 182 R HA 0.310 4.650 4.340 -0.000 0.000 0.323 182 R C 0.913 177.203 176.300 -0.017 0.000 1.002 182 R CA 0.411 56.496 56.100 -0.026 0.000 1.106 182 R CB 0.335 30.613 30.300 -0.036 0.000 1.280 182 R HN 0.565 nan 8.270 nan 0.000 0.549 183 G N 2.115 110.907 108.800 -0.012 0.000 2.141 183 G HA2 -0.293 3.667 3.960 -0.000 0.000 0.242 183 G HA3 -0.293 3.667 3.960 -0.000 0.000 0.242 183 G C 0.351 175.259 174.900 0.013 0.000 0.982 183 G CA -0.299 44.805 45.100 0.007 0.000 0.662 183 G HN 0.312 nan 8.290 nan 0.000 0.527 184 R N -0.132 120.362 120.500 -0.011 0.000 2.865 184 R HA 0.313 4.653 4.340 -0.000 0.000 0.370 184 R C 1.629 177.901 176.300 -0.048 0.000 1.168 184 R CA 0.035 56.130 56.100 -0.008 0.000 1.058 184 R CB 0.390 30.680 30.300 -0.017 0.000 1.419 184 R HN 0.336 nan 8.270 nan 0.000 0.580 185 K N 0.341 120.685 120.400 -0.094 0.000 2.057 185 K HA -0.066 4.254 4.320 -0.000 0.000 0.206 185 K C -0.176 176.195 176.600 -0.383 0.000 1.050 185 K CA 1.383 57.490 56.287 -0.301 0.000 0.935 185 K CB 0.212 32.415 32.500 -0.496 0.000 0.715 185 K HN 0.091 nan 8.250 nan 0.000 0.439 186 Y N -0.323 119.973 120.300 -0.007 0.000 2.534 186 Y HA 0.395 4.945 4.550 -0.000 0.000 0.329 186 Y C -0.179 175.717 175.900 -0.006 0.000 1.154 186 Y CA -1.062 57.035 58.100 -0.006 0.000 1.192 186 Y CB 1.530 39.987 38.460 -0.004 0.000 1.275 186 Y HN 0.003 nan 8.280 nan 0.000 0.491 187 R N 0.455 121.066 120.500 0.186 0.000 2.690 187 R HA 0.725 5.065 4.340 -0.000 0.000 0.269 187 R C -1.935 174.410 176.300 0.075 0.000 1.037 187 R CA -1.107 55.049 56.100 0.094 0.000 0.877 187 R CB 1.775 32.106 30.300 0.051 0.000 1.255 187 R HN 0.840 nan 8.270 nan 0.000 0.467 188 R N 0.728 121.254 120.500 0.043 0.000 2.764 188 R HA 0.636 4.976 4.340 -0.000 0.000 0.270 188 R C -2.829 173.477 176.300 0.010 0.000 1.014 188 R CA -2.084 54.032 56.100 0.026 0.000 0.904 188 R CB 1.463 31.774 30.300 0.019 0.000 1.236 188 R HN 0.478 nan 8.270 nan 0.000 0.466 189 P HA 0.114 nan 4.420 nan 0.000 0.269 189 P C -0.943 176.349 177.300 -0.012 0.000 1.209 189 P CA -0.187 62.900 63.100 -0.022 0.000 0.776 189 P CB 0.784 32.462 31.700 -0.037 0.000 0.876 190 A N 1.990 124.798 122.820 -0.019 0.000 2.362 190 A HA 0.463 4.783 4.320 -0.000 0.000 0.276 190 A C 1.017 178.629 177.584 0.047 0.000 1.153 190 A CA 0.131 52.179 52.037 0.019 0.000 0.813 190 A CB -0.147 18.869 19.000 0.027 0.000 1.081 190 A HN 0.596 nan 8.150 nan 0.000 0.507 191 S N 3.515 119.264 115.700 0.082 0.000 3.798 191 S HA 0.530 5.000 4.470 -0.000 0.000 0.185 191 S C 0.403 175.066 174.600 0.104 0.000 0.882 191 S CA -0.308 57.967 58.200 0.124 0.000 1.488 191 S CB -0.537 62.708 63.200 0.074 0.000 0.639 191 S HN 0.557 nan 8.310 nan 0.000 0.687 192 I N 2.096 122.665 120.570 -0.002 0.000 2.472 192 I HA 0.379 4.549 4.170 -0.000 0.000 0.290 192 I C -0.755 175.233 176.117 -0.214 0.000 1.016 192 I CA -0.656 60.508 61.300 -0.226 0.000 1.348 192 I CB 1.334 39.073 38.000 -0.435 0.000 1.417 192 I HN 0.385 nan 8.210 nan 0.000 0.521 193 L N 7.173 128.190 121.223 -0.343 0.000 2.282 193 L HA 0.492 4.831 4.340 -0.000 0.000 0.288 193 L C -1.304 175.325 176.870 -0.403 0.000 1.033 193 L CA 0.188 54.896 54.840 -0.221 0.000 0.807 193 L CB 0.637 42.575 42.059 -0.202 0.000 1.209 193 L HN 0.231 nan 8.230 nan 0.000 0.423 194 F N 5.262 125.143 119.950 -0.115 0.000 2.361 194 F HA 0.485 5.012 4.527 -0.000 0.000 0.364 194 F C -0.070 175.653 175.800 -0.129 0.000 1.117 194 F CA -0.696 57.241 58.000 -0.106 0.000 1.071 194 F CB 1.513 40.551 39.000 0.064 0.000 1.188 194 F HN 0.120 nan 8.300 nan 0.000 0.464 195 V N 3.290 123.112 119.914 -0.155 0.000 2.370 195 V HA 0.504 4.624 4.120 -0.000 0.000 0.279 195 V C 0.253 176.354 176.094 0.011 0.000 1.029 195 V CA -0.549 61.652 62.300 -0.165 0.000 0.870 195 V CB 1.136 32.649 31.823 -0.515 0.000 0.984 195 V HN 0.887 nan 8.190 nan 0.000 0.451 196 T N 1.094 115.705 114.554 0.094 0.000 2.768 196 T HA 0.480 4.830 4.350 -0.000 0.000 0.268 196 T C 0.793 175.562 174.700 0.116 0.000 0.969 196 T CA 0.135 62.325 62.100 0.150 0.000 1.008 196 T CB 1.853 70.829 68.868 0.180 0.000 1.371 196 T HN 0.428 nan 8.240 nan 0.000 0.587 197 S N -1.283 114.484 115.700 0.111 0.000 2.807 197 S HA 0.118 4.588 4.470 -0.000 0.000 0.247 197 S C 1.080 175.720 174.600 0.066 0.000 1.078 197 S CA 0.170 58.423 58.200 0.090 0.000 0.867 197 S CB -0.277 62.978 63.200 0.092 0.000 0.797 197 S HN 0.664 nan 8.310 nan 0.000 0.515 198 D N 1.092 121.528 120.400 0.061 0.000 2.144 198 D HA 0.175 4.815 4.640 -0.000 0.000 0.207 198 D C 0.198 176.517 176.300 0.033 0.000 0.970 198 D CA 0.894 54.919 54.000 0.042 0.000 0.853 198 D CB 0.235 41.057 40.800 0.035 0.000 1.007 198 D HN 0.495 nan 8.370 nan 0.000 0.469 199 E N -0.236 119.984 120.200 0.033 0.000 2.390 199 E HA 0.355 4.705 4.350 -0.000 0.000 0.277 199 E C -2.749 173.867 176.600 0.026 0.000 0.939 199 E CA -1.935 54.477 56.400 0.021 0.000 0.769 199 E CB 2.983 32.685 29.700 0.003 0.000 1.251 199 E HN -0.197 nan 8.360 nan 0.000 0.450 200 P HA -0.022 nan 4.420 nan 0.000 0.267 200 P C -0.554 176.743 177.300 -0.005 0.000 1.205 200 P CA -0.039 63.076 63.100 0.025 0.000 0.765 200 P CB 0.661 32.370 31.700 0.015 0.000 0.828 201 S N 2.486 118.185 115.700 -0.001 0.000 2.589 201 S HA -0.016 4.454 4.470 -0.000 0.000 0.306 201 S C 1.155 175.672 174.600 -0.139 0.000 1.221 201 S CA 0.147 58.283 58.200 -0.107 0.000 1.159 201 S CB -0.778 62.336 63.200 -0.143 0.000 0.990 201 S HN 0.396 nan 8.310 nan 0.000 0.514 202 T N 5.068 119.542 114.554 -0.133 0.000 2.915 202 T HA -0.027 4.323 4.350 -0.000 0.000 0.269 202 T C 2.089 176.700 174.700 -0.148 0.000 1.071 202 T CA 1.087 63.118 62.100 -0.114 0.000 1.132 202 T CB -0.261 68.552 68.868 -0.091 0.000 0.878 202 T HN 0.738 nan 8.240 nan 0.000 0.479 203 A N 1.256 123.950 122.820 -0.211 0.000 1.929 203 A HA 0.355 4.675 4.320 -0.000 0.000 0.216 203 A C 2.490 179.920 177.584 -0.256 0.000 1.176 203 A CA 1.443 53.341 52.037 -0.231 0.000 0.628 203 A CB -0.708 18.114 19.000 -0.297 0.000 0.816 203 A HN 0.506 nan 8.150 nan 0.000 0.444 204 A N 0.279 122.883 122.820 -0.359 0.000 2.095 204 A HA 0.081 4.401 4.320 -0.000 0.000 0.212 204 A C 2.070 179.468 177.584 -0.310 0.000 1.162 204 A CA 0.808 52.546 52.037 -0.499 0.000 0.753 204 A CB -0.385 17.908 19.000 -1.179 0.000 0.840 204 A HN 0.653 nan 8.150 nan 0.000 0.468 205 R N 0.226 120.612 120.500 -0.190 0.000 2.117 205 R HA -0.199 4.141 4.340 -0.000 0.000 0.243 205 R C 1.492 177.765 176.300 -0.046 0.000 1.143 205 R CA 2.089 58.140 56.100 -0.081 0.000 0.968 205 R CB -0.721 29.546 30.300 -0.056 0.000 0.863 205 R HN 0.376 nan 8.270 nan 0.000 0.444 206 N N 0.273 118.939 118.700 -0.056 0.000 2.494 206 N HA 0.056 4.796 4.740 -0.000 0.000 0.182 206 N C -0.081 175.422 175.510 -0.013 0.000 1.076 206 N CA 0.099 53.130 53.050 -0.032 0.000 0.908 206 N CB 0.021 38.487 38.487 -0.036 0.000 0.967 206 N HN 0.170 nan 8.380 nan 0.000 0.449 207 L N 1.091 122.309 121.223 -0.008 0.000 2.525 207 L HA 0.029 4.369 4.340 -0.000 0.000 0.278 207 L C 0.574 177.471 176.870 0.045 0.000 1.218 207 L CA -0.626 54.235 54.840 0.034 0.000 0.878 207 L CB 0.178 42.283 42.059 0.076 0.000 1.127 207 L HN 0.115 nan 8.230 nan 0.000 0.492 208 A N 3.358 126.198 122.820 0.033 0.000 2.553 208 A HA 0.330 4.650 4.320 -0.000 0.000 0.258 208 A C 1.365 178.969 177.584 0.034 0.000 1.069 208 A CA 0.634 52.683 52.037 0.020 0.000 0.767 208 A CB -0.655 18.347 19.000 0.003 0.000 0.997 208 A HN 1.182 nan 8.150 nan 0.000 0.512 209 G N 1.331 110.151 108.800 0.033 0.000 2.212 209 G HA2 0.073 4.033 3.960 -0.000 0.000 0.266 209 G HA3 0.073 4.033 3.960 -0.000 0.000 0.266 209 G C 0.712 175.656 174.900 0.073 0.000 0.978 209 G CA 0.664 45.789 45.100 0.043 0.000 0.632 209 G HN 2.238 nan 8.290 nan 0.000 0.537 210 A N -0.176 122.708 122.820 0.107 0.000 2.425 210 A HA 0.544 4.864 4.320 -0.000 0.000 0.242 210 A C 0.062 177.729 177.584 0.139 0.000 1.077 210 A CA 0.625 52.771 52.037 0.183 0.000 0.781 210 A CB 0.386 19.558 19.000 0.288 0.000 1.020 210 A HN 0.302 nan 8.150 nan 0.000 0.494 211 D N 0.106 120.608 120.400 0.170 0.000 2.896 211 D HA 0.447 5.087 4.640 -0.000 0.000 0.241 211 D C -0.831 175.566 176.300 0.161 0.000 1.188 211 D CA -0.058 54.009 54.000 0.111 0.000 0.879 211 D CB 2.045 42.879 40.800 0.057 0.000 1.553 211 D HN 0.507 nan 8.370 nan 0.000 0.515 212 V N -0.883 119.099 119.914 0.114 0.000 2.630 212 V HA 1.021 5.141 4.120 -0.000 0.000 0.305 212 V C -0.292 175.840 176.094 0.063 0.000 1.046 212 V CA -0.430 61.943 62.300 0.122 0.000 0.934 212 V CB 1.352 33.217 31.823 0.070 0.000 1.003 212 V HN 0.720 nan 8.190 nan 0.000 0.451 213 A N 2.616 125.469 122.820 0.054 0.000 2.568 213 A HA 0.912 5.232 4.320 -0.000 0.000 0.291 213 A C -0.396 177.203 177.584 0.025 0.000 1.159 213 A CA -0.590 51.459 52.037 0.020 0.000 0.679 213 A CB 1.656 20.649 19.000 -0.013 0.000 1.285 213 A HN 0.947 nan 8.150 nan 0.000 0.428 214 T N 0.303 114.870 114.554 0.021 0.000 2.876 214 T HA 0.550 4.900 4.350 -0.000 0.000 0.289 214 T C 1.308 176.032 174.700 0.040 0.000 1.014 214 T CA 0.334 62.456 62.100 0.037 0.000 0.986 214 T CB 1.597 70.487 68.868 0.038 0.000 1.021 214 T HN 1.488 nan 8.240 nan 0.000 0.458 215 A N 2.351 125.212 122.820 0.068 0.000 1.927 215 A HA -0.155 4.165 4.320 -0.000 0.000 0.220 215 A C 2.395 180.024 177.584 0.075 0.000 1.185 215 A CA 2.741 54.837 52.037 0.099 0.000 0.639 215 A CB -1.098 17.984 19.000 0.136 0.000 0.820 215 A HN 0.937 nan 8.150 nan 0.000 0.451 216 S N 0.194 115.929 115.700 0.057 0.000 2.423 216 S HA -0.147 4.323 4.470 -0.000 0.000 0.231 216 S C 1.269 175.888 174.600 0.032 0.000 1.014 216 S CA 1.335 59.561 58.200 0.043 0.000 0.965 216 S CB -0.324 62.898 63.200 0.036 0.000 0.785 216 S HN 0.873 nan 8.310 nan 0.000 0.495 217 E N 0.263 120.480 120.200 0.029 0.000 2.714 217 E HA 0.374 4.724 4.350 -0.000 0.000 0.219 217 E C -0.100 176.509 176.600 0.014 0.000 0.979 217 E CA -0.452 55.960 56.400 0.019 0.000 1.092 217 E CB 0.340 30.050 29.700 0.016 0.000 1.049 217 E HN 0.235 nan 8.360 nan 0.000 0.487 218 V N 3.006 122.928 119.914 0.015 0.000 2.540 218 V HA 0.050 4.170 4.120 -0.000 0.000 0.297 218 V C -0.438 175.656 176.094 0.000 0.000 1.024 218 V CA 0.134 62.434 62.300 -0.000 0.000 1.105 218 V CB -0.130 31.685 31.823 -0.013 0.000 0.938 218 V HN 0.551 nan 8.190 nan 0.000 0.482 219 N N 3.657 122.355 118.700 -0.005 0.000 2.671 219 N HA 0.414 5.154 4.740 -0.000 0.000 0.303 219 N C 0.692 176.197 175.510 -0.009 0.000 1.277 219 N CA -0.084 52.964 53.050 -0.004 0.000 0.933 219 N CB 0.598 39.084 38.487 -0.001 0.000 1.190 219 N HN 0.406 nan 8.380 nan 0.000 0.600 220 T N -0.566 113.984 114.554 -0.008 0.000 2.759 220 T HA -0.123 4.227 4.350 -0.000 0.000 0.269 220 T C 1.149 175.845 174.700 -0.005 0.000 1.042 220 T CA 1.411 63.505 62.100 -0.008 0.000 1.140 220 T CB -0.338 68.526 68.868 -0.007 0.000 0.864 220 T HN 0.501 nan 8.240 nan 0.000 0.455 221 E N 1.135 121.334 120.200 -0.003 0.000 2.031 221 E HA -0.163 4.187 4.350 -0.000 0.000 0.193 221 E C 2.122 178.722 176.600 -0.000 0.000 0.994 221 E CA 1.495 57.895 56.400 0.001 0.000 0.800 221 E CB -0.155 29.547 29.700 0.003 0.000 0.752 221 E HN 0.672 nan 8.360 nan 0.000 0.447 222 D N 0.475 120.871 120.400 -0.006 0.000 2.219 222 D HA -0.153 4.487 4.640 -0.000 0.000 0.205 222 D C 1.770 178.054 176.300 -0.026 0.000 0.970 222 D CA 0.469 54.461 54.000 -0.013 0.000 0.851 222 D CB -0.247 40.542 40.800 -0.018 0.000 0.943 222 D HN 0.078 nan 8.370 nan 0.000 0.488 223 L N 0.190 121.398 121.223 -0.024 0.000 2.109 223 L HA 0.261 4.601 4.340 -0.000 0.000 0.207 223 L C 0.967 177.832 176.870 -0.008 0.000 1.086 223 L CA 0.805 55.631 54.840 -0.024 0.000 0.760 223 L CB -0.681 41.368 42.059 -0.017 0.000 0.910 223 L HN 0.177 nan 8.230 nan 0.000 0.437 224 A N 0.167 122.988 122.820 0.001 0.000 3.127 224 A HA 0.528 4.848 4.320 -0.000 0.000 0.319 224 A C -2.518 175.075 177.584 0.016 0.000 1.104 224 A CA -1.033 51.013 52.037 0.015 0.000 0.802 224 A CB -0.048 18.958 19.000 0.010 0.000 1.193 224 A HN -0.059 nan 8.150 nan 0.000 0.479 225 P HA 0.164 nan 4.420 nan 0.000 0.265 225 P C 1.129 178.437 177.300 0.012 0.000 1.193 225 P CA 1.994 65.104 63.100 0.017 0.000 0.765 225 P CB 0.803 32.517 31.700 0.023 0.000 0.823 226 G N 2.677 111.482 108.800 0.008 0.000 2.175 226 G HA2 -0.203 3.757 3.960 -0.000 0.000 0.265 226 G HA3 -0.203 3.757 3.960 -0.000 0.000 0.265 226 G C 0.887 175.790 174.900 0.005 0.000 0.979 226 G CA 0.523 45.626 45.100 0.005 0.000 0.663 226 G HN 1.057 nan 8.290 nan 0.000 0.533 227 G N -1.608 107.196 108.800 0.007 0.000 2.176 227 G HA2 0.185 4.145 3.960 -0.000 0.000 0.253 227 G HA3 0.185 4.145 3.960 -0.000 0.000 0.253 227 G C 0.675 175.580 174.900 0.009 0.000 0.979 227 G CA 1.199 46.303 45.100 0.006 0.000 0.641 227 G HN 2.312 nan 8.290 nan 0.000 0.530 228 A N 1.221 124.048 122.820 0.012 0.000 2.310 228 A HA 0.730 5.050 4.320 -0.000 0.000 0.300 228 A C -1.548 176.053 177.584 0.028 0.000 1.269 228 A CA -1.039 51.009 52.037 0.017 0.000 0.909 228 A CB 0.628 19.637 19.000 0.014 0.000 1.144 228 A HN 0.194 nan 8.150 nan 0.000 0.540 229 P HA 0.369 nan 4.420 nan 0.000 0.272 229 P C 0.687 178.015 177.300 0.046 0.000 1.240 229 P CA 1.084 64.201 63.100 0.028 0.000 0.791 229 P CB 0.583 32.295 31.700 0.020 0.000 0.978 230 G N 0.111 108.934 108.800 0.038 0.000 2.470 230 G HA2 -0.226 3.734 3.960 -0.000 0.000 0.286 230 G HA3 -0.226 3.734 3.960 -0.000 0.000 0.286 230 G C -0.177 174.745 174.900 0.036 0.000 1.115 230 G CA -0.499 44.625 45.100 0.039 0.000 1.122 230 G HN 0.702 nan 8.290 nan 0.000 0.522 231 R N 0.388 120.875 120.500 -0.021 0.000 2.349 231 R HA 0.542 4.882 4.340 -0.000 0.000 0.299 231 R C 0.520 176.537 176.300 -0.473 0.000 1.027 231 R CA -1.101 54.919 56.100 -0.135 0.000 0.958 231 R CB 0.500 30.773 30.300 -0.045 0.000 1.047 231 R HN 0.390 nan 8.270 nan 0.000 0.468 232 L N 4.448 124.996 121.223 -1.125 0.000 2.638 232 L HA 0.122 4.462 4.340 -0.000 0.000 0.273 232 L C -0.925 175.599 176.870 -0.577 0.000 1.147 232 L CA 1.221 55.530 54.840 -0.884 0.000 0.941 232 L CB 0.328 41.750 42.059 -1.062 0.000 1.251 232 L HN 0.668 nan 8.230 nan 0.000 0.479 233 T N 3.715 118.028 114.554 -0.402 0.000 2.942 233 T HA 0.657 5.007 4.350 -0.000 0.000 0.289 233 T C -0.890 173.614 174.700 -0.328 0.000 1.044 233 T CA -0.547 61.334 62.100 -0.365 0.000 1.023 233 T CB 2.123 70.863 68.868 -0.214 0.000 1.123 233 T HN 0.450 nan 8.240 nan 0.000 0.512 234 V N 2.283 121.941 119.914 -0.426 0.000 2.532 234 V HA 0.663 4.783 4.120 -0.000 0.000 0.294 234 V C -1.734 174.211 176.094 -0.248 0.000 1.036 234 V CA -0.730 61.384 62.300 -0.309 0.000 0.876 234 V CB 0.211 31.747 31.823 -0.478 0.000 1.012 234 V HN 0.741 nan 8.190 nan 0.000 0.432 235 F N 3.245 123.104 119.950 -0.151 0.000 2.410 235 F HA 0.720 5.247 4.527 0.000 0.000 0.324 235 F C 0.992 176.741 175.800 -0.085 0.000 1.093 235 F CA -0.241 57.717 58.000 -0.070 0.000 1.028 235 F CB 1.775 40.763 39.000 -0.021 0.000 1.309 235 F HN 0.457 nan 8.300 nan 0.000 0.499 236 T N -0.213 114.466 114.554 0.209 0.000 2.888 236 T HA 0.181 4.531 4.350 -0.000 0.000 0.284 236 T C 0.885 175.665 174.700 0.134 0.000 1.017 236 T CA -0.433 61.745 62.100 0.131 0.000 1.022 236 T CB 1.407 70.372 68.868 0.162 0.000 1.013 236 T HN 0.715 nan 8.240 nan 0.000 0.465 237 E N 2.291 122.545 120.200 0.089 0.000 2.136 237 E HA -0.187 4.163 4.350 -0.000 0.000 0.208 237 E C 1.758 178.396 176.600 0.063 0.000 1.035 237 E CA 2.608 59.042 56.400 0.057 0.000 0.838 237 E CB -0.257 29.471 29.700 0.047 0.000 0.748 237 E HN 0.513 nan 8.360 nan 0.000 0.459 238 S N -0.319 115.431 115.700 0.083 0.000 2.414 238 S HA 0.053 4.523 4.470 -0.000 0.000 0.227 238 S C 1.915 176.582 174.600 0.111 0.000 1.022 238 S CA 0.591 58.840 58.200 0.082 0.000 0.958 238 S CB -0.162 63.085 63.200 0.078 0.000 0.797 238 S HN 0.541 nan 8.310 nan 0.000 0.493 239 A N 2.235 125.149 122.820 0.158 0.000 1.858 239 A HA -0.001 4.319 4.320 -0.000 0.000 0.216 239 A C 2.052 179.803 177.584 0.279 0.000 1.190 239 A CA 1.030 53.205 52.037 0.230 0.000 0.617 239 A CB -0.883 18.285 19.000 0.280 0.000 0.827 239 A HN 0.426 nan 8.150 nan 0.000 0.443 240 L N -0.376 120.986 121.223 0.232 0.000 2.081 240 L HA -0.239 4.101 4.340 -0.000 0.000 0.212 240 L C 2.616 179.501 176.870 0.026 0.000 1.080 240 L CA 2.568 57.415 54.840 0.012 0.000 0.754 240 L CB -1.123 40.859 42.059 -0.127 0.000 0.893 240 L HN 0.437 nan 8.230 nan 0.000 0.433 241 A N -0.616 122.233 122.820 0.048 0.000 1.874 241 A HA -0.229 4.091 4.320 -0.000 0.000 0.214 241 A C 2.208 179.833 177.584 0.067 0.000 1.189 241 A CA 1.290 53.352 52.037 0.041 0.000 0.615 241 A CB -0.538 18.481 19.000 0.031 0.000 0.830 241 A HN 0.552 nan 8.150 nan 0.000 0.443 242 E N -0.273 119.979 120.200 0.087 0.000 2.153 242 E HA -0.117 4.233 4.350 -0.000 0.000 0.194 242 E C 1.622 178.280 176.600 0.096 0.000 0.988 242 E CA 1.104 57.556 56.400 0.085 0.000 0.811 242 E CB -0.083 29.671 29.700 0.090 0.000 0.746 242 E HN 0.271 nan 8.360 nan 0.000 0.466 243 V N 0.695 120.693 119.914 0.140 0.000 2.759 243 V HA -0.183 3.937 4.120 -0.000 0.000 0.256 243 V C 2.160 178.305 176.094 0.086 0.000 1.080 243 V CA 1.377 63.765 62.300 0.146 0.000 1.101 243 V CB -0.308 31.682 31.823 0.279 0.000 0.698 243 V HN 0.430 nan 8.190 nan 0.000 0.477 244 A N -0.462 122.412 122.820 0.090 0.000 2.019 244 A HA -0.194 4.126 4.320 -0.000 0.000 0.219 244 A C 1.936 179.540 177.584 0.034 0.000 1.164 244 A CA 1.553 53.630 52.037 0.067 0.000 0.644 244 A CB -0.273 18.768 19.000 0.067 0.000 0.805 244 A HN 0.640 nan 8.150 nan 0.000 0.449 245 E N -0.496 119.724 120.200 0.033 0.000 2.444 245 E HA 0.067 4.417 4.350 -0.000 0.000 0.191 245 E C 0.293 176.902 176.600 0.014 0.000 1.041 245 E CA -0.457 55.956 56.400 0.021 0.000 0.883 245 E CB 0.325 30.039 29.700 0.023 0.000 1.024 245 E HN 0.361 nan 8.360 nan 0.000 0.470 246 R N 0.000 120.507 120.500 0.012 0.000 2.786 246 R HA 0.000 4.340 4.340 -0.000 0.000 0.208 246 R CA 0.000 56.103 56.100 0.005 0.000 0.921 246 R CB 0.000 30.304 30.300 0.006 0.000 0.687 246 R HN 0.000 nan 8.270 nan 0.000 0.535