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 3cxc_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 0.000 176.256 176.300 -0.073 0.000 1.140 1 M CA 0.000 55.269 55.300 -0.052 0.000 0.988 1 M CB 0.000 32.570 32.600 -0.049 0.000 1.302 2 Q N 0.863 120.621 119.800 -0.070 0.000 2.306 2 Q HA 0.836 5.176 4.340 -0.000 0.000 0.265 2 Q C -1.121 174.822 176.000 -0.094 0.000 1.022 2 Q CA -0.694 55.062 55.803 -0.078 0.000 0.853 2 Q CB 1.891 30.596 28.738 -0.055 0.000 1.327 2 Q HN 0.614 nan 8.270 nan 0.000 0.449 3 A N 1.413 124.168 122.820 -0.108 0.000 2.319 3 A HA 0.617 4.937 4.320 -0.000 0.000 0.310 3 A C -0.658 176.887 177.584 -0.064 0.000 1.152 3 A CA -0.768 51.202 52.037 -0.111 0.000 0.783 3 A CB 0.868 19.755 19.000 -0.188 0.000 1.184 3 A HN 0.634 nan 8.150 nan 0.000 0.474 4 T N 4.013 118.558 114.554 -0.016 0.000 2.727 4 T HA 0.359 4.709 4.350 -0.000 0.000 0.295 4 T C 0.403 175.117 174.700 0.023 0.000 0.915 4 T CA 0.431 62.516 62.100 -0.025 0.000 1.066 4 T CB -0.440 68.425 68.868 -0.005 0.000 0.891 4 T HN 0.448 nan 8.240 nan 0.000 0.516 5 I N 3.374 123.907 120.570 -0.062 0.000 2.581 5 I HA 0.296 4.466 4.170 -0.000 0.000 0.288 5 I C -0.464 175.587 176.117 -0.110 0.000 1.047 5 I CA -0.570 60.733 61.300 0.005 0.000 1.374 5 I CB 0.560 38.549 38.000 -0.019 0.000 1.423 5 I HN 0.513 nan 8.210 nan 0.000 0.549 6 Y N 3.046 123.334 120.300 -0.020 0.000 2.446 6 Y HA 0.262 4.812 4.550 -0.000 0.000 0.345 6 Y C 0.101 176.006 175.900 0.009 0.000 0.984 6 Y CA -1.214 56.881 58.100 -0.009 0.000 1.058 6 Y CB 1.252 39.701 38.460 -0.018 0.000 1.220 6 Y HN 0.540 nan 8.280 nan 0.000 0.455 7 D N 1.909 122.387 120.400 0.131 0.000 2.340 7 D HA 0.109 4.748 4.640 -0.000 0.000 0.251 7 D C 0.543 176.924 176.300 0.135 0.000 1.080 7 D CA -0.463 53.599 54.000 0.104 0.000 0.971 7 D CB 1.328 42.160 40.800 0.055 0.000 1.137 7 D HN 0.635 nan 8.370 nan 0.000 0.475 8 L N 0.035 121.331 121.223 0.123 0.000 2.814 8 L HA -0.086 4.254 4.340 -0.000 0.000 0.248 8 L C 0.660 177.594 176.870 0.106 0.000 1.169 8 L CA 0.689 55.607 54.840 0.131 0.000 0.872 8 L CB -0.577 41.555 42.059 0.123 0.000 1.029 8 L HN 0.330 nan 8.230 nan 0.000 0.452 9 D N -0.325 120.135 120.400 0.100 0.000 2.479 9 D HA 0.125 4.765 4.640 -0.000 0.000 0.221 9 D C 1.522 177.883 176.300 0.102 0.000 1.104 9 D CA 1.011 55.061 54.000 0.083 0.000 0.849 9 D CB 1.280 42.118 40.800 0.062 0.000 1.072 9 D HN 0.307 nan 8.370 nan 0.000 0.502 10 G N 1.545 110.438 108.800 0.154 0.000 2.138 10 G HA2 -0.192 3.768 3.960 -0.000 0.000 0.193 10 G HA3 -0.192 3.768 3.960 -0.000 0.000 0.193 10 G C -0.070 175.013 174.900 0.305 0.000 0.998 10 G CA -0.508 44.726 45.100 0.224 0.000 0.668 10 G HN 0.116 nan 8.290 nan 0.000 0.516 11 N N 1.169 119.975 118.700 0.177 0.000 2.417 11 N HA 0.560 5.300 4.740 -0.000 0.000 0.300 11 N C 0.605 176.000 175.510 -0.191 0.000 1.102 11 N CA 0.308 53.379 53.050 0.034 0.000 0.886 11 N CB 1.438 39.931 38.487 0.009 0.000 1.203 11 N HN 0.478 nan 8.380 nan 0.000 0.496 12 T N -1.812 112.522 114.554 -0.365 0.000 2.937 12 T HA 0.013 4.363 4.350 -0.000 0.000 0.316 12 T C 0.080 174.611 174.700 -0.283 0.000 1.079 12 T CA -0.090 61.683 62.100 -0.545 0.000 1.131 12 T CB 0.714 69.355 68.868 -0.378 0.000 1.000 12 T HN 0.473 nan 8.240 nan 0.000 0.549 13 D N 1.489 121.734 120.400 -0.258 0.000 2.968 13 D HA 0.375 5.015 4.640 -0.000 0.000 0.301 13 D C 0.698 176.933 176.300 -0.109 0.000 1.226 13 D CA 0.486 54.406 54.000 -0.133 0.000 0.746 13 D CB -0.016 40.734 40.800 -0.083 0.000 1.278 13 D HN 1.225 nan 8.370 nan 0.000 0.544 14 G N 1.823 110.556 108.800 -0.112 0.000 2.568 14 G HA2 -0.117 3.843 3.960 -0.000 0.000 0.222 14 G HA3 -0.117 3.843 3.960 -0.000 0.000 0.222 14 G C -0.854 173.990 174.900 -0.094 0.000 1.321 14 G CA -0.012 45.038 45.100 -0.084 0.000 0.893 14 G HN 0.556 nan 8.290 nan 0.000 0.569 15 E N -2.535 117.622 120.200 -0.071 0.000 2.472 15 E HA 0.521 4.871 4.350 -0.000 0.000 0.290 15 E C -1.183 175.380 176.600 -0.062 0.000 1.059 15 E CA -1.080 55.278 56.400 -0.069 0.000 0.861 15 E CB 1.286 30.944 29.700 -0.071 0.000 1.213 15 E HN 1.022 nan 8.360 nan 0.000 0.425 16 V N 0.967 120.839 119.914 -0.070 0.000 3.019 16 V HA 0.335 4.455 4.120 -0.000 0.000 0.317 16 V C -0.331 175.705 176.094 -0.097 0.000 1.094 16 V CA -0.978 61.277 62.300 -0.075 0.000 1.000 16 V CB 1.816 33.595 31.823 -0.074 0.000 1.060 16 V HN 0.711 nan 8.190 nan 0.000 0.443 17 D N 2.097 122.443 120.400 -0.090 0.000 2.425 17 D HA 0.192 4.832 4.640 -0.000 0.000 0.247 17 D C -0.178 176.029 176.300 -0.154 0.000 1.147 17 D CA -0.115 53.825 54.000 -0.100 0.000 0.879 17 D CB 1.432 42.189 40.800 -0.071 0.000 1.179 17 D HN 0.315 nan 8.370 nan 0.000 0.456 18 L N 6.014 127.121 121.223 -0.194 0.000 2.385 18 L HA 0.191 4.530 4.340 -0.000 0.000 0.281 18 L C -1.969 174.764 176.870 -0.229 0.000 1.106 18 L CA -1.173 53.469 54.840 -0.329 0.000 0.856 18 L CB 0.030 41.888 42.059 -0.335 0.000 1.186 18 L HN 0.173 nan 8.230 nan 0.000 0.453 19 P HA -0.073 nan 4.420 nan 0.000 0.269 19 P C -0.112 177.221 177.300 0.054 0.000 1.200 19 P CA 0.000 63.076 63.100 -0.040 0.000 0.779 19 P CB 0.726 32.438 31.700 0.021 0.000 0.841 20 D N 0.411 120.844 120.400 0.056 0.000 2.123 20 D HA -0.145 4.495 4.640 -0.000 0.000 0.196 20 D C 1.856 178.213 176.300 0.095 0.000 0.992 20 D CA 1.707 55.742 54.000 0.060 0.000 0.833 20 D CB -0.873 39.947 40.800 0.034 0.000 0.954 20 D HN 0.292 nan 8.370 nan 0.000 0.455 21 V N -0.787 119.194 119.914 0.112 0.000 2.370 21 V HA -0.283 3.837 4.120 -0.000 0.000 0.252 21 V C 2.007 178.123 176.094 0.036 0.000 1.068 21 V CA 1.455 63.787 62.300 0.054 0.000 1.061 21 V CB -1.384 30.443 31.823 0.006 0.000 0.656 21 V HN -0.017 nan 8.190 nan 0.000 0.455 22 F N 1.227 121.138 119.950 -0.065 0.000 2.664 22 F HA 0.090 4.617 4.527 -0.000 0.000 0.297 22 F C 2.184 177.957 175.800 -0.045 0.000 1.164 22 F CA 1.154 59.113 58.000 -0.069 0.000 1.472 22 F CB -0.700 38.233 39.000 -0.111 0.000 1.108 22 F HN 0.325 nan 8.300 nan 0.000 0.596 23 E N -1.290 118.978 120.200 0.114 0.000 2.498 23 E HA 0.065 4.415 4.350 -0.000 0.000 0.203 23 E C 0.421 177.037 176.600 0.026 0.000 1.013 23 E CA -0.031 56.406 56.400 0.061 0.000 0.927 23 E CB 0.318 30.048 29.700 0.049 0.000 1.012 23 E HN 0.048 nan 8.360 nan 0.000 0.482 24 T N 4.366 118.924 114.554 0.006 0.000 2.902 24 T HA 0.059 4.409 4.350 -0.000 0.000 0.301 24 T C -2.246 172.448 174.700 -0.010 0.000 1.012 24 T CA -0.957 61.137 62.100 -0.010 0.000 1.151 24 T CB 0.580 69.428 68.868 -0.034 0.000 0.946 24 T HN 0.055 nan 8.240 nan 0.000 0.542 25 P HA 0.063 nan 4.420 nan 0.000 0.264 25 P C -0.393 176.902 177.300 -0.008 0.000 1.193 25 P CA -0.255 62.843 63.100 -0.002 0.000 0.763 25 P CB 0.338 32.038 31.700 -0.000 0.000 0.810 26 V N 5.343 125.254 119.914 -0.005 0.000 2.425 26 V HA 0.012 4.132 4.120 -0.000 0.000 0.276 26 V C 1.315 177.406 176.094 -0.004 0.000 1.017 26 V CA 0.514 62.810 62.300 -0.007 0.000 1.062 26 V CB -0.669 31.154 31.823 0.000 0.000 0.997 26 V HN 0.493 nan 8.190 nan 0.000 0.476 27 R N 3.883 124.379 120.500 -0.007 0.000 3.050 27 R HA 0.246 4.586 4.340 -0.000 0.000 0.275 27 R C 1.537 177.835 176.300 -0.004 0.000 1.373 27 R CA 0.408 56.505 56.100 -0.005 0.000 1.612 27 R CB 0.230 30.526 30.300 -0.006 0.000 1.218 27 R HN 0.843 nan 8.270 nan 0.000 0.621 28 S N 0.876 116.576 115.700 -0.000 0.000 2.392 28 S HA -0.282 4.188 4.470 -0.000 0.000 0.232 28 S C 1.437 176.038 174.600 0.001 0.000 1.041 28 S CA 1.617 59.818 58.200 0.001 0.000 1.026 28 S CB -0.327 62.876 63.200 0.005 0.000 0.845 28 S HN 0.709 nan 8.310 nan 0.000 0.465 29 D N 2.478 122.878 120.400 0.000 0.000 2.087 29 D HA -0.178 4.462 4.640 -0.000 0.000 0.192 29 D C 2.174 178.474 176.300 -0.001 0.000 0.993 29 D CA 1.326 55.326 54.000 0.000 0.000 0.828 29 D CB -0.799 40.001 40.800 0.000 0.000 0.968 29 D HN 0.475 nan 8.370 nan 0.000 0.448 30 L N 0.379 121.601 121.223 -0.002 0.000 2.013 30 L HA -0.180 4.160 4.340 -0.000 0.000 0.212 30 L C 2.981 179.849 176.870 -0.004 0.000 1.073 30 L CA 1.003 55.841 54.840 -0.004 0.000 0.753 30 L CB -0.437 41.619 42.059 -0.006 0.000 0.890 30 L HN 0.043 nan 8.230 nan 0.000 0.432 31 I N -0.178 120.389 120.570 -0.005 0.000 2.118 31 I HA -0.272 3.898 4.170 -0.000 0.000 0.241 31 I C 2.650 178.766 176.117 -0.002 0.000 1.070 31 I CA 1.683 62.979 61.300 -0.005 0.000 1.327 31 I CB -0.986 37.011 38.000 -0.006 0.000 1.034 31 I HN 0.308 nan 8.210 nan 0.000 0.405 32 G N 0.593 109.393 108.800 0.000 0.000 2.442 32 G HA2 -0.316 3.643 3.960 -0.000 0.000 0.219 32 G HA3 -0.316 3.643 3.960 -0.000 0.000 0.219 32 G C 1.702 176.603 174.900 0.002 0.000 1.141 32 G CA 1.003 46.104 45.100 0.002 0.000 0.763 32 G HN 0.345 nan 8.290 nan 0.000 0.554 33 K N 0.507 120.908 120.400 0.001 0.000 2.057 33 K HA 0.025 4.345 4.320 -0.000 0.000 0.207 33 K C 2.798 179.399 176.600 0.001 0.000 1.049 33 K CA 1.297 57.584 56.287 0.001 0.000 0.931 33 K CB -0.310 32.190 32.500 0.000 0.000 0.714 33 K HN 0.216 nan 8.250 nan 0.000 0.440 34 A N 0.476 123.296 122.820 0.000 0.000 1.898 34 A HA -0.090 4.230 4.320 -0.000 0.000 0.216 34 A C 2.166 179.751 177.584 0.002 0.000 1.181 34 A CA 1.547 53.584 52.037 0.000 0.000 0.620 34 A CB -0.486 18.513 19.000 -0.002 0.000 0.819 34 A HN 0.182 nan 8.150 nan 0.000 0.442 35 V N -0.354 119.561 119.914 0.002 0.000 2.667 35 V HA -0.172 3.948 4.120 -0.000 0.000 0.252 35 V C 2.528 178.625 176.094 0.005 0.000 1.065 35 V CA 1.986 64.289 62.300 0.004 0.000 1.083 35 V CB -0.807 31.018 31.823 0.004 0.000 0.692 35 V HN 0.575 nan 8.190 nan 0.000 0.468 36 R N 0.193 120.696 120.500 0.005 0.000 2.062 36 R HA -0.081 4.259 4.340 -0.000 0.000 0.229 36 R C 2.401 178.705 176.300 0.007 0.000 1.128 36 R CA 1.460 57.563 56.100 0.006 0.000 0.960 36 R CB -0.424 29.879 30.300 0.005 0.000 0.855 36 R HN 0.479 nan 8.270 nan 0.000 0.432 37 A N 0.682 123.506 122.820 0.006 0.000 1.902 37 A HA -0.130 4.190 4.320 -0.000 0.000 0.217 37 A C 2.294 179.882 177.584 0.008 0.000 1.181 37 A CA 1.749 53.790 52.037 0.007 0.000 0.623 37 A CB -0.729 18.274 19.000 0.005 0.000 0.818 37 A HN 0.511 nan 8.150 nan 0.000 0.443 38 A N -0.724 122.100 122.820 0.007 0.000 1.858 38 A HA -0.222 4.098 4.320 -0.000 0.000 0.216 38 A C 2.142 179.731 177.584 0.009 0.000 1.190 38 A CA 1.723 53.765 52.037 0.007 0.000 0.617 38 A CB -0.640 18.363 19.000 0.006 0.000 0.827 38 A HN 0.637 nan 8.150 nan 0.000 0.443 39 Q N -0.722 119.083 119.800 0.008 0.000 2.084 39 Q HA -0.087 4.253 4.340 -0.000 0.000 0.202 39 Q C 2.430 178.437 176.000 0.011 0.000 0.978 39 Q CA 1.342 57.150 55.803 0.009 0.000 0.844 39 Q CB -0.384 28.359 28.738 0.008 0.000 0.898 39 Q HN 0.690 nan 8.270 nan 0.000 0.426 40 A N 1.649 124.477 122.820 0.013 0.000 1.877 40 A HA -0.201 4.119 4.320 -0.000 0.000 0.216 40 A C 1.711 179.307 177.584 0.020 0.000 1.186 40 A CA 1.503 53.550 52.037 0.017 0.000 0.620 40 A CB -0.554 18.456 19.000 0.016 0.000 0.822 40 A HN 0.310 nan 8.150 nan 0.000 0.443 41 N N 0.129 118.839 118.700 0.016 0.000 2.513 41 N HA -0.156 4.584 4.740 -0.000 0.000 0.187 41 N C 1.373 176.894 175.510 0.017 0.000 1.056 41 N CA 1.491 54.550 53.050 0.016 0.000 0.907 41 N CB -0.322 38.173 38.487 0.012 0.000 0.954 41 N HN 0.817 nan 8.380 nan 0.000 0.445 42 R N -0.666 119.844 120.500 0.016 0.000 2.432 42 R HA 0.288 4.628 4.340 -0.000 0.000 0.260 42 R C -0.145 176.166 176.300 0.019 0.000 0.935 42 R CA -0.401 55.709 56.100 0.016 0.000 1.080 42 R CB 0.242 30.549 30.300 0.012 0.000 1.155 42 R HN -0.256 nan 8.270 nan 0.000 0.531 43 K N 2.377 122.792 120.400 0.025 0.000 2.322 43 K HA 0.121 4.441 4.320 -0.000 0.000 0.283 43 K C -0.394 176.236 176.600 0.050 0.000 1.042 43 K CA -0.010 56.296 56.287 0.031 0.000 0.958 43 K CB 1.088 33.613 32.500 0.041 0.000 0.984 43 K HN 0.205 nan 8.250 nan 0.000 0.473 44 Q N 1.676 121.506 119.800 0.050 0.000 2.293 44 Q HA 0.125 4.465 4.340 -0.000 0.000 0.251 44 Q C -0.499 175.593 176.000 0.153 0.000 0.930 44 Q CA -0.612 55.235 55.803 0.073 0.000 0.893 44 Q CB 0.872 29.639 28.738 0.049 0.000 1.215 44 Q HN 0.468 nan 8.270 nan 0.000 0.425 45 D N 1.177 121.658 120.400 0.135 0.000 2.399 45 D HA 0.180 4.820 4.640 -0.000 0.000 0.241 45 D C -0.666 175.780 176.300 0.243 0.000 1.133 45 D CA 0.642 54.731 54.000 0.150 0.000 0.890 45 D CB 0.421 41.256 40.800 0.058 0.000 1.201 45 D HN 0.413 nan 8.370 nan 0.000 0.432 46 Y N -1.664 118.638 120.300 0.003 0.000 2.853 46 Y HA 0.684 5.234 4.550 -0.000 0.000 0.326 46 Y C -0.358 175.544 175.900 0.003 0.000 1.384 46 Y CA -1.100 57.002 58.100 0.004 0.000 1.077 46 Y CB 1.147 39.610 38.460 0.004 0.000 1.395 46 Y HN 0.567 nan 8.280 nan 0.000 0.451 47 G N 0.489 109.276 108.800 -0.022 0.000 2.352 47 G HA2 0.445 4.405 3.960 -0.000 0.000 0.303 47 G HA3 0.445 4.405 3.960 -0.000 0.000 0.303 47 G C -1.204 173.701 174.900 0.010 0.000 1.593 47 G CA -0.582 44.447 45.100 -0.118 0.000 0.963 47 G HN 1.293 nan 8.290 nan 0.000 0.685 48 S N 0.568 116.271 115.700 0.006 0.000 2.596 48 S HA 0.466 4.936 4.470 -0.000 0.000 0.260 48 S C 0.281 174.884 174.600 0.006 0.000 1.336 48 S CA -0.141 58.071 58.200 0.021 0.000 0.993 48 S CB 1.363 64.573 63.200 0.017 0.000 0.923 48 S HN 0.821 nan 8.310 nan 0.000 0.567 49 D N 0.650 121.062 120.400 0.020 0.000 2.493 49 D HA -0.003 4.637 4.640 -0.000 0.000 0.240 49 D C 1.189 177.486 176.300 -0.005 0.000 1.142 49 D CA 0.100 54.116 54.000 0.027 0.000 0.872 49 D CB 0.599 41.431 40.800 0.053 0.000 1.173 49 D HN 0.579 nan 8.370 nan 0.000 0.467 50 E N 3.070 123.249 120.200 -0.035 0.000 2.085 50 E HA -0.240 4.110 4.350 -0.000 0.000 0.194 50 E C 1.072 177.504 176.600 -0.280 0.000 0.994 50 E CA 1.248 57.543 56.400 -0.175 0.000 0.801 50 E CB -0.127 29.425 29.700 -0.245 0.000 0.743 50 E HN 0.674 nan 8.360 nan 0.000 0.453 51 Y N 0.177 120.473 120.300 -0.007 0.000 2.468 51 Y HA 0.290 4.840 4.550 -0.000 0.000 0.268 51 Y C 0.824 176.720 175.900 -0.008 0.000 1.177 51 Y CA -0.380 57.715 58.100 -0.008 0.000 1.265 51 Y CB 0.401 38.857 38.460 -0.007 0.000 1.103 51 Y HN -0.125 nan 8.280 nan 0.000 0.522 52 A N 0.217 123.093 122.820 0.093 0.000 2.540 52 A HA 0.381 4.701 4.320 -0.000 0.000 0.239 52 A C 1.677 179.288 177.584 0.046 0.000 1.061 52 A CA 0.882 52.957 52.037 0.063 0.000 0.758 52 A CB -0.637 18.384 19.000 0.036 0.000 0.991 52 A HN 0.885 nan 8.150 nan 0.000 0.502 53 G N 0.933 109.758 108.800 0.043 0.000 2.212 53 G HA2 -0.276 3.684 3.960 -0.000 0.000 0.266 53 G HA3 -0.276 3.684 3.960 -0.000 0.000 0.266 53 G C 0.632 175.555 174.900 0.038 0.000 0.978 53 G CA 0.784 45.901 45.100 0.029 0.000 0.632 53 G HN 0.881 nan 8.290 nan 0.000 0.537 54 L N -0.370 120.897 121.223 0.074 0.000 2.616 54 L HA 0.293 4.633 4.340 -0.000 0.000 0.229 54 L C 1.560 178.485 176.870 0.091 0.000 1.110 54 L CA -0.194 54.705 54.840 0.097 0.000 0.884 54 L CB 0.220 42.382 42.059 0.172 0.000 1.115 54 L HN 0.077 nan 8.230 nan 0.000 0.481 55 R N 0.873 121.412 120.500 0.066 0.000 2.893 55 R HA 0.249 4.589 4.340 -0.000 0.000 0.243 55 R C -0.289 176.014 176.300 0.005 0.000 1.481 55 R CA 0.168 56.279 56.100 0.018 0.000 1.250 55 R CB 0.148 30.450 30.300 0.004 0.000 1.213 55 R HN -0.077 nan 8.270 nan 0.000 0.609 56 T N 0.604 115.159 114.554 0.001 0.000 3.094 56 T HA 0.175 4.525 4.350 -0.000 0.000 0.373 56 T C -2.498 172.194 174.700 -0.014 0.000 1.806 56 T CA -1.002 61.093 62.100 -0.008 0.000 1.107 56 T CB 1.422 70.288 68.868 -0.003 0.000 1.632 56 T HN 0.296 nan 8.240 nan 0.000 0.488 57 P HA 0.418 nan 4.420 nan 0.000 0.266 57 P C 0.358 177.629 177.300 -0.050 0.000 1.381 57 P CA -0.120 62.959 63.100 -0.034 0.000 0.940 57 P CB -0.218 31.459 31.700 -0.037 0.000 1.435 58 A N 0.991 123.783 122.820 -0.045 0.000 2.608 58 A HA -0.048 4.272 4.320 -0.000 0.000 0.239 58 A C 0.334 177.866 177.584 -0.087 0.000 1.018 58 A CA 0.814 52.812 52.037 -0.064 0.000 0.766 58 A CB -0.221 18.756 19.000 -0.038 0.000 0.928 58 A HN 0.313 nan 8.150 nan 0.000 0.512 59 E N 0.679 120.790 120.200 -0.149 0.000 2.392 59 E HA 0.510 4.860 4.350 -0.000 0.000 0.269 59 E C -0.771 175.692 176.600 -0.228 0.000 0.924 59 E CA -0.756 55.540 56.400 -0.173 0.000 0.784 59 E CB 2.027 31.604 29.700 -0.204 0.000 1.292 59 E HN 0.606 nan 8.360 nan 0.000 0.447 60 S N 0.377 115.978 115.700 -0.166 0.000 2.541 60 S HA 0.262 4.731 4.470 -0.000 0.000 0.283 60 S C 0.187 174.695 174.600 -0.153 0.000 1.196 60 S CA -0.481 57.654 58.200 -0.109 0.000 1.062 60 S CB 0.260 63.449 63.200 -0.018 0.000 1.009 60 S HN 0.482 nan 8.310 nan 0.000 0.502 61 F N 3.626 123.544 119.950 -0.053 0.000 2.407 61 F HA 0.257 4.784 4.527 -0.000 0.000 0.299 61 F C 1.895 177.613 175.800 -0.137 0.000 1.097 61 F CA 0.939 58.899 58.000 -0.067 0.000 1.422 61 F CB -0.530 38.448 39.000 -0.038 0.000 1.067 61 F HN 0.984 nan 8.300 nan 0.000 0.539 62 G N -0.115 108.636 108.800 -0.081 0.000 2.681 62 G HA2 -0.223 3.737 3.960 -0.000 0.000 0.220 62 G HA3 -0.223 3.737 3.960 -0.000 0.000 0.220 62 G C -0.097 174.593 174.900 -0.351 0.000 1.353 62 G CA -0.619 44.207 45.100 -0.457 0.000 0.872 62 G HN 0.175 nan 8.290 nan 0.000 0.557 63 S N -0.019 115.505 115.700 -0.293 0.000 2.580 63 S HA 0.480 4.950 4.470 -0.000 0.000 0.266 63 S C 1.552 176.175 174.600 0.038 0.000 1.354 63 S CA 1.807 60.051 58.200 0.073 0.000 1.008 63 S CB 0.915 64.189 63.200 0.123 0.000 0.898 63 S HN 2.568 nan 8.310 nan 0.000 0.555 64 G N 1.302 110.134 108.800 0.053 0.000 2.617 64 G HA2 -0.173 3.787 3.960 -0.000 0.000 0.197 64 G HA3 -0.173 3.787 3.960 -0.000 0.000 0.197 64 G C 0.336 175.229 174.900 -0.012 0.000 1.017 64 G CA -0.039 45.070 45.100 0.015 0.000 0.713 64 G HN 0.725 nan 8.290 nan 0.000 0.481 65 R N 0.753 121.238 120.500 -0.026 0.000 2.652 65 R HA 0.529 4.869 4.340 -0.000 0.000 0.372 65 R C 1.263 177.539 176.300 -0.039 0.000 1.104 65 R CA 0.448 56.508 56.100 -0.067 0.000 1.072 65 R CB 0.266 30.463 30.300 -0.171 0.000 1.367 65 R HN 1.466 nan 8.270 nan 0.000 0.577 66 G N 1.241 110.041 108.800 -0.001 0.000 2.341 66 G HA2 -0.356 3.604 3.960 -0.000 0.000 0.292 66 G HA3 -0.356 3.604 3.960 -0.000 0.000 0.292 66 G C -0.317 174.590 174.900 0.011 0.000 1.021 66 G CA 0.713 45.817 45.100 0.006 0.000 0.905 66 G HN 0.551 nan 8.290 nan 0.000 0.508 67 Q N -1.086 118.737 119.800 0.038 0.000 2.433 67 Q HA 0.760 5.100 4.340 -0.000 0.000 0.279 67 Q C 0.348 176.415 176.000 0.112 0.000 1.105 67 Q CA -0.185 55.651 55.803 0.055 0.000 0.815 67 Q CB 1.765 30.528 28.738 0.043 0.000 1.403 67 Q HN 0.838 nan 8.270 nan 0.000 0.435 68 A N 0.903 123.778 122.820 0.091 0.000 2.351 68 A HA 0.189 4.509 4.320 -0.000 0.000 0.257 68 A C -0.866 176.847 177.584 0.215 0.000 1.087 68 A CA -0.070 52.016 52.037 0.081 0.000 0.798 68 A CB 0.033 19.055 19.000 0.035 0.000 1.033 68 A HN 0.866 nan 8.150 nan 0.000 0.488 69 H N 0.751 119.849 119.070 0.047 0.000 3.195 69 H HA 0.318 4.874 4.556 -0.000 0.000 0.241 69 H C -0.803 174.552 175.328 0.045 0.000 1.823 69 H CA -0.445 55.636 56.048 0.056 0.000 1.466 69 H CB -0.241 29.545 29.762 0.040 0.000 1.819 69 H HN 0.250 nan 8.280 nan 0.000 0.575 70 V N 3.972 123.988 119.914 0.169 0.000 2.495 70 V HA 0.198 4.318 4.120 -0.000 0.000 0.298 70 V C -2.038 174.102 176.094 0.077 0.000 1.031 70 V CA -2.293 60.068 62.300 0.101 0.000 0.871 70 V CB 1.951 33.824 31.823 0.083 0.000 0.988 70 V HN 0.462 nan 8.190 nan 0.000 0.432 71 P HA 0.294 nan 4.420 nan 0.000 0.268 71 P C -0.792 176.509 177.300 0.001 0.000 1.205 71 P CA -0.026 63.068 63.100 -0.011 0.000 0.771 71 P CB 0.493 32.181 31.700 -0.018 0.000 0.858 72 K N 1.620 121.998 120.400 -0.036 0.000 2.532 72 K HA 0.697 5.017 4.320 -0.000 0.000 0.265 72 K C -1.596 174.977 176.600 -0.043 0.000 0.948 72 K CA -0.859 55.431 56.287 0.005 0.000 0.842 72 K CB 2.001 34.568 32.500 0.112 0.000 1.392 72 K HN 0.188 nan 8.250 nan 0.000 0.436 73 L N 1.928 123.149 121.223 -0.004 0.000 2.470 73 L HA 0.357 4.697 4.340 -0.000 0.000 0.268 73 L C -1.233 175.650 176.870 0.022 0.000 0.964 73 L CA 0.142 54.973 54.840 -0.014 0.000 0.839 73 L CB 1.699 43.745 42.059 -0.022 0.000 1.276 73 L HN 0.683 nan 8.230 nan 0.000 0.403 74 D N 4.170 124.591 120.400 0.035 0.000 2.800 74 D HA -0.178 4.462 4.640 -0.000 0.000 0.232 74 D C 1.091 177.431 176.300 0.067 0.000 1.137 74 D CA 1.694 55.722 54.000 0.048 0.000 0.718 74 D CB -1.002 39.815 40.800 0.028 0.000 1.084 74 D HN 1.237 nan 8.370 nan 0.000 0.432 75 G N -0.262 108.604 108.800 0.110 0.000 2.175 75 G HA2 -0.400 3.560 3.960 -0.000 0.000 0.265 75 G HA3 -0.400 3.560 3.960 -0.000 0.000 0.265 75 G C 0.390 175.342 174.900 0.086 0.000 0.979 75 G CA 0.763 45.936 45.100 0.121 0.000 0.663 75 G HN 0.577 nan 8.290 nan 0.000 0.533 76 R N 0.377 120.918 120.500 0.068 0.000 2.445 76 R HA 0.686 5.026 4.340 -0.000 0.000 0.308 76 R C 0.680 177.008 176.300 0.047 0.000 0.961 76 R CA 0.133 56.262 56.100 0.048 0.000 0.862 76 R CB 0.979 31.299 30.300 0.033 0.000 1.144 76 R HN 0.530 nan 8.270 nan 0.000 0.447 77 A N 3.683 126.531 122.820 0.046 0.000 2.445 77 A HA 0.418 4.738 4.320 -0.000 0.000 0.242 77 A C -0.171 177.428 177.584 0.025 0.000 1.075 77 A CA 0.220 52.281 52.037 0.041 0.000 0.777 77 A CB 0.450 19.474 19.000 0.041 0.000 1.013 77 A HN 0.832 nan 8.150 nan 0.000 0.493 78 R N -0.668 119.843 120.500 0.018 0.000 2.747 78 R HA 0.550 4.890 4.340 -0.000 0.000 0.272 78 R C 0.816 177.120 176.300 0.006 0.000 1.032 78 R CA -0.202 55.904 56.100 0.011 0.000 0.896 78 R CB 1.077 31.381 30.300 0.007 0.000 1.253 78 R HN 0.998 nan 8.270 nan 0.000 0.461 79 R N -0.426 120.077 120.500 0.006 0.000 1.207 79 R HA -0.230 4.110 4.340 -0.000 0.000 0.017 79 R C -0.077 176.221 176.300 -0.004 0.000 0.961 79 R CA 2.040 58.142 56.100 0.003 0.000 1.977 79 R CB -1.993 28.308 30.300 0.002 0.000 0.138 79 R HN 0.471 nan 8.270 nan 0.000 0.729 80 V N 0.195 120.107 119.914 -0.003 0.000 2.872 80 V HA -0.026 4.094 4.120 -0.000 0.000 0.302 80 V C -1.499 174.587 176.094 -0.012 0.000 1.166 80 V CA 0.287 62.582 62.300 -0.008 0.000 1.298 80 V CB 0.412 32.236 31.823 0.002 0.000 0.894 80 V HN 0.397 nan 8.190 nan 0.000 0.509 81 P HA -0.193 nan 4.420 nan 0.000 0.216 81 P C 1.708 179.000 177.300 -0.014 0.000 1.150 81 P CA 1.950 65.032 63.100 -0.030 0.000 0.843 81 P CB -0.054 31.614 31.700 -0.053 0.000 0.787 82 Q N -0.816 118.980 119.800 -0.007 0.000 2.451 82 Q HA 0.074 4.414 4.340 -0.000 0.000 0.206 82 Q C 0.513 176.516 176.000 0.005 0.000 0.947 82 Q CA 0.496 56.299 55.803 0.000 0.000 0.937 82 Q CB -0.397 28.343 28.738 0.003 0.000 1.025 82 Q HN 0.042 nan 8.270 nan 0.000 0.511 83 A N 1.281 124.104 122.820 0.006 0.000 2.310 83 A HA 0.493 4.813 4.320 -0.000 0.000 0.299 83 A C -0.090 177.499 177.584 0.009 0.000 1.147 83 A CA -0.625 51.418 52.037 0.010 0.000 0.818 83 A CB 1.062 20.071 19.000 0.014 0.000 1.096 83 A HN 0.117 nan 8.150 nan 0.000 0.495 84 V N 3.985 123.906 119.914 0.011 0.000 2.673 84 V HA 0.096 4.216 4.120 -0.000 0.000 0.303 84 V C 0.600 176.700 176.094 0.011 0.000 1.046 84 V CA 0.527 62.833 62.300 0.010 0.000 1.126 84 V CB 0.324 32.154 31.823 0.011 0.000 0.934 84 V HN 1.031 nan 8.190 nan 0.000 0.487 85 K N 1.108 121.514 120.400 0.010 0.000 3.467 85 K HA -0.138 4.182 4.320 -0.000 0.000 0.309 85 K C 0.499 177.104 176.600 0.010 0.000 1.350 85 K CA 1.049 57.343 56.287 0.011 0.000 0.934 85 K CB -1.904 30.603 32.500 0.012 0.000 1.312 85 K HN 1.029 nan 8.250 nan 0.000 0.461 86 G N 1.121 109.924 108.800 0.006 0.000 2.547 86 G HA2 0.434 4.394 3.960 -0.000 0.000 0.291 86 G HA3 0.434 4.394 3.960 -0.000 0.000 0.291 86 G C 0.302 175.200 174.900 -0.004 0.000 1.211 86 G CA -0.347 44.754 45.100 0.001 0.000 0.950 86 G HN 0.330 nan 8.290 nan 0.000 0.504 87 R N -1.264 119.230 120.500 -0.011 0.000 2.774 87 R HA 0.361 4.701 4.340 -0.000 0.000 0.269 87 R C -0.076 176.204 176.300 -0.034 0.000 1.068 87 R CA -0.174 55.913 56.100 -0.021 0.000 1.180 87 R CB 0.375 30.654 30.300 -0.035 0.000 1.077 87 R HN 0.286 nan 8.270 nan 0.000 0.513 88 S N 0.513 116.189 115.700 -0.039 0.000 2.410 88 S HA 0.322 4.792 4.470 -0.000 0.000 0.304 88 S C 1.217 175.764 174.600 -0.089 0.000 1.095 88 S CA -0.036 58.139 58.200 -0.041 0.000 1.089 88 S CB 1.012 64.202 63.200 -0.017 0.000 0.968 88 S HN 0.719 nan 8.310 nan 0.000 0.480 89 A N 4.714 127.454 122.820 -0.133 0.000 1.881 89 A HA -0.134 4.186 4.320 -0.000 0.000 0.219 89 A C 0.772 178.054 177.584 -0.502 0.000 1.215 89 A CA 1.591 53.437 52.037 -0.318 0.000 0.648 89 A CB -0.526 18.290 19.000 -0.306 0.000 0.832 89 A HN 0.914 nan 8.150 nan 0.000 0.455 90 H N -0.995 118.064 119.070 -0.018 0.000 2.761 90 H HA 0.376 4.932 4.556 -0.000 0.000 0.263 90 H C -2.660 172.653 175.328 -0.025 0.000 1.292 90 H CA -1.572 54.461 56.048 -0.025 0.000 1.540 90 H CB 0.650 30.400 29.762 -0.020 0.000 1.569 90 H HN 0.473 nan 8.280 nan 0.000 0.510 91 P HA 0.397 nan 4.420 nan 0.000 0.287 91 P C -2.779 174.510 177.300 -0.019 0.000 1.296 91 P CA -1.921 61.188 63.100 0.016 0.000 0.811 91 P CB 0.983 32.679 31.700 -0.008 0.000 1.211 92 P HA 0.245 nan 4.420 nan 0.000 0.269 92 P C -0.629 176.544 177.300 -0.212 0.000 1.215 92 P CA 0.221 63.210 63.100 -0.185 0.000 0.780 92 P CB 0.345 31.898 31.700 -0.246 0.000 0.898 93 K N 0.820 121.061 120.400 -0.265 0.000 2.427 93 K HA 0.291 4.611 4.320 -0.000 0.000 0.252 93 K C 0.735 177.212 176.600 -0.206 0.000 0.931 93 K CA -0.574 55.601 56.287 -0.187 0.000 0.793 93 K CB 1.500 33.932 32.500 -0.113 0.000 1.211 93 K HN 0.177 nan 8.250 nan 0.000 0.426 94 T N 1.716 116.185 114.554 -0.142 0.000 2.833 94 T HA -0.124 4.226 4.350 -0.000 0.000 0.269 94 T C 0.993 175.650 174.700 -0.071 0.000 1.054 94 T CA 1.694 63.736 62.100 -0.097 0.000 1.135 94 T CB -0.014 68.825 68.868 -0.048 0.000 0.869 94 T HN 0.544 nan 8.240 nan 0.000 0.466 95 E N 1.152 121.312 120.200 -0.066 0.000 2.268 95 E HA 0.017 4.367 4.350 -0.000 0.000 0.195 95 E C 0.981 177.553 176.600 -0.048 0.000 0.995 95 E CA 0.444 56.816 56.400 -0.047 0.000 0.836 95 E CB -0.126 29.548 29.700 -0.043 0.000 0.763 95 E HN 0.426 nan 8.360 nan 0.000 0.491 96 K N 1.959 122.317 120.400 -0.069 0.000 2.484 96 K HA -0.083 4.237 4.320 -0.000 0.000 0.280 96 K C -0.435 176.143 176.600 -0.037 0.000 1.013 96 K CA 0.008 56.259 56.287 -0.060 0.000 1.029 96 K CB 0.395 32.841 32.500 -0.091 0.000 0.902 96 K HN -0.160 nan 8.250 nan 0.000 0.481 97 D N 4.237 124.623 120.400 -0.023 0.000 2.422 97 D HA 0.079 4.719 4.640 -0.000 0.000 0.227 97 D C -0.144 176.155 176.300 -0.001 0.000 1.190 97 D CA -0.087 53.907 54.000 -0.009 0.000 0.905 97 D CB 0.492 41.288 40.800 -0.008 0.000 1.034 97 D HN 0.485 nan 8.370 nan 0.000 0.507 98 R N 1.515 122.021 120.500 0.010 0.000 2.391 98 R HA 0.126 4.465 4.340 -0.000 0.000 0.249 98 R C 0.730 177.045 176.300 0.025 0.000 0.957 98 R CA -0.306 55.809 56.100 0.025 0.000 1.093 98 R CB 0.216 30.549 30.300 0.054 0.000 1.156 98 R HN 0.312 nan 8.270 nan 0.000 0.526 99 S N -0.163 115.546 115.700 0.016 0.000 2.690 99 S HA 0.578 5.048 4.470 -0.000 0.000 0.291 99 S C -0.180 174.426 174.600 0.010 0.000 1.138 99 S CA -0.818 57.391 58.200 0.014 0.000 1.013 99 S CB 1.385 64.592 63.200 0.012 0.000 1.053 99 S HN 0.081 nan 8.310 nan 0.000 0.539 100 L N 1.402 122.631 121.223 0.010 0.000 2.386 100 L HA 0.564 4.904 4.340 -0.000 0.000 0.271 100 L C -0.895 175.979 176.870 0.006 0.000 0.993 100 L CA -0.839 54.005 54.840 0.007 0.000 0.819 100 L CB 2.032 44.095 42.059 0.007 0.000 1.294 100 L HN 0.649 nan 8.230 nan 0.000 0.414 101 D N 1.887 122.290 120.400 0.004 0.000 2.340 101 D HA 0.739 5.378 4.640 -0.000 0.000 0.251 101 D C -1.137 175.165 176.300 0.003 0.000 1.080 101 D CA -0.042 53.959 54.000 0.003 0.000 0.971 101 D CB 1.844 42.645 40.800 0.002 0.000 1.137 101 D HN 0.092 nan 8.370 nan 0.000 0.475 102 L N 1.753 122.977 121.223 0.002 0.000 2.676 102 L HA 0.308 4.648 4.340 -0.000 0.000 0.262 102 L C -1.607 175.264 176.870 0.001 0.000 0.932 102 L CA -0.616 54.225 54.840 0.002 0.000 0.932 102 L CB 1.534 43.594 42.059 0.002 0.000 1.355 102 L HN 0.200 nan 8.230 nan 0.000 0.421 103 N N 3.151 121.852 118.700 0.001 0.000 2.412 103 N HA 0.035 4.775 4.740 -0.000 0.000 0.258 103 N C 0.639 176.150 175.510 0.001 0.000 1.236 103 N CA 0.050 53.100 53.050 0.001 0.000 0.882 103 N CB 0.705 39.192 38.487 0.000 0.000 1.066 103 N HN 0.570 nan 8.380 nan 0.000 0.465 104 D N 2.354 122.755 120.400 0.001 0.000 2.133 104 D HA -0.186 4.454 4.640 -0.000 0.000 0.195 104 D C 1.269 177.569 176.300 0.000 0.000 0.997 104 D CA 1.463 55.464 54.000 0.001 0.000 0.840 104 D CB 0.243 41.044 40.800 0.002 0.000 0.947 104 D HN 0.535 nan 8.370 nan 0.000 0.452 105 K N 0.543 120.943 120.400 0.000 0.000 2.026 105 K HA -0.147 4.173 4.320 -0.000 0.000 0.208 105 K C 2.184 178.782 176.600 -0.002 0.000 1.048 105 K CA 0.890 57.177 56.287 -0.001 0.000 0.929 105 K CB -0.122 32.378 32.500 -0.001 0.000 0.713 105 K HN 0.168 nan 8.250 nan 0.000 0.439 106 E N 0.661 120.860 120.200 -0.002 0.000 2.077 106 E HA -0.197 4.153 4.350 -0.000 0.000 0.193 106 E C 2.206 178.804 176.600 -0.004 0.000 0.989 106 E CA 1.017 57.416 56.400 -0.003 0.000 0.800 106 E CB 0.103 29.802 29.700 -0.002 0.000 0.746 106 E HN 0.154 nan 8.360 nan 0.000 0.452 107 R N 0.362 120.860 120.500 -0.003 0.000 2.073 107 R HA -0.178 4.162 4.340 -0.000 0.000 0.234 107 R C 2.298 178.594 176.300 -0.005 0.000 1.134 107 R CA 1.770 57.868 56.100 -0.003 0.000 0.952 107 R CB -0.008 30.291 30.300 -0.001 0.000 0.850 107 R HN 0.227 nan 8.270 nan 0.000 0.433 108 Q N 0.272 120.070 119.800 -0.005 0.000 2.084 108 Q HA -0.193 4.147 4.340 -0.000 0.000 0.202 108 Q C 2.145 178.138 176.000 -0.012 0.000 0.978 108 Q CA 1.382 57.181 55.803 -0.006 0.000 0.844 108 Q CB -0.245 28.491 28.738 -0.003 0.000 0.898 108 Q HN 0.231 nan 8.270 nan 0.000 0.426 109 L N 1.042 122.258 121.223 -0.011 0.000 2.013 109 L HA -0.197 4.143 4.340 -0.000 0.000 0.212 109 L C 2.150 179.008 176.870 -0.020 0.000 1.073 109 L CA 2.336 57.167 54.840 -0.014 0.000 0.753 109 L CB -1.029 41.024 42.059 -0.010 0.000 0.890 109 L HN 0.155 nan 8.230 nan 0.000 0.432 110 A N -1.394 121.416 122.820 -0.017 0.000 1.969 110 A HA -0.104 4.216 4.320 -0.000 0.000 0.218 110 A C 2.274 179.841 177.584 -0.028 0.000 1.169 110 A CA 1.703 53.728 52.037 -0.019 0.000 0.635 110 A CB -0.981 18.012 19.000 -0.012 0.000 0.810 110 A HN 0.335 nan 8.150 nan 0.000 0.445 111 V N 0.057 119.956 119.914 -0.026 0.000 2.295 111 V HA -0.302 3.818 4.120 -0.000 0.000 0.246 111 V C 2.655 178.713 176.094 -0.060 0.000 1.049 111 V CA 2.403 64.683 62.300 -0.033 0.000 1.024 111 V CB -0.813 30.997 31.823 -0.021 0.000 0.648 111 V HN 0.560 nan 8.190 nan 0.000 0.447 112 R N -0.209 120.255 120.500 -0.060 0.000 2.081 112 R HA -0.128 4.212 4.340 -0.000 0.000 0.235 112 R C 2.649 178.883 176.300 -0.111 0.000 1.131 112 R CA 1.557 57.602 56.100 -0.091 0.000 0.960 112 R CB -0.631 29.634 30.300 -0.059 0.000 0.856 112 R HN 0.427 nan 8.270 nan 0.000 0.436 113 S N 0.254 115.911 115.700 -0.071 0.000 2.382 113 S HA -0.110 4.360 4.470 -0.000 0.000 0.228 113 S C 1.984 176.539 174.600 -0.075 0.000 1.027 113 S CA 1.135 59.297 58.200 -0.062 0.000 0.991 113 S CB -0.119 63.059 63.200 -0.036 0.000 0.823 113 S HN 0.461 nan 8.310 nan 0.000 0.469 114 A N 1.408 124.184 122.820 -0.073 0.000 1.898 114 A HA 0.046 4.366 4.320 -0.000 0.000 0.216 114 A C 2.036 179.552 177.584 -0.113 0.000 1.181 114 A CA 1.142 53.139 52.037 -0.066 0.000 0.620 114 A CB -0.762 18.210 19.000 -0.046 0.000 0.819 114 A HN 0.485 nan 8.150 nan 0.000 0.442 115 L N -0.116 120.990 121.223 -0.195 0.000 1.990 115 L HA -0.209 4.131 4.340 -0.000 0.000 0.213 115 L C 2.972 179.542 176.870 -0.500 0.000 1.072 115 L CA 2.227 56.821 54.840 -0.410 0.000 0.755 115 L CB -1.463 40.241 42.059 -0.593 0.000 0.889 115 L HN 0.429 nan 8.230 nan 0.000 0.432 116 A N -0.953 121.654 122.820 -0.354 0.000 1.940 116 A HA -0.178 4.142 4.320 -0.000 0.000 0.219 116 A C 2.390 179.943 177.584 -0.052 0.000 1.176 116 A CA 1.918 53.855 52.037 -0.167 0.000 0.631 116 A CB -0.884 18.064 19.000 -0.086 0.000 0.814 116 A HN 0.476 nan 8.150 nan 0.000 0.446 117 A N -1.280 121.507 122.820 -0.054 0.000 2.070 117 A HA -0.046 4.274 4.320 -0.000 0.000 0.220 117 A C 2.174 179.763 177.584 0.009 0.000 1.159 117 A CA 2.073 54.104 52.037 -0.010 0.000 0.656 117 A CB -1.025 17.969 19.000 -0.010 0.000 0.800 117 A HN 0.433 nan 8.150 nan 0.000 0.453 118 T N 0.030 114.585 114.554 0.003 0.000 2.821 118 T HA 0.055 4.405 4.350 -0.000 0.000 0.267 118 T C 1.871 176.632 174.700 0.102 0.000 1.046 118 T CA 1.229 63.364 62.100 0.058 0.000 1.139 118 T CB -0.239 68.721 68.868 0.153 0.000 0.871 118 T HN 0.555 nan 8.240 nan 0.000 0.454 119 A N 1.022 123.941 122.820 0.164 0.000 2.261 119 A HA 0.085 4.405 4.320 -0.000 0.000 0.208 119 A C 0.751 178.380 177.584 0.075 0.000 1.223 119 A CA 0.148 52.280 52.037 0.158 0.000 0.833 119 A CB -0.087 19.073 19.000 0.266 0.000 0.830 119 A HN 0.283 nan 8.150 nan 0.000 0.483 120 D N -0.003 120.432 120.400 0.057 0.000 2.464 120 D HA 0.524 5.164 4.640 -0.000 0.000 0.243 120 D C 1.170 177.512 176.300 0.070 0.000 1.104 120 D CA 0.367 54.400 54.000 0.055 0.000 0.883 120 D CB 1.219 42.050 40.800 0.050 0.000 1.050 120 D HN 0.078 nan 8.370 nan 0.000 0.524 121 A N 4.007 126.878 122.820 0.086 0.000 1.971 121 A HA -0.242 4.078 4.320 -0.000 0.000 0.222 121 A C 1.650 179.361 177.584 0.212 0.000 1.182 121 A CA 1.583 53.722 52.037 0.170 0.000 0.649 121 A CB -0.072 19.034 19.000 0.177 0.000 0.818 121 A HN 0.582 nan 8.150 nan 0.000 0.458 122 D N -0.359 120.116 120.400 0.125 0.000 2.103 122 D HA -0.054 4.586 4.640 -0.000 0.000 0.199 122 D C 2.057 178.418 176.300 0.102 0.000 0.978 122 D CA 0.933 54.992 54.000 0.099 0.000 0.829 122 D CB -0.307 40.529 40.800 0.061 0.000 0.981 122 D HN 0.457 nan 8.370 nan 0.000 0.464 123 L N 0.958 122.234 121.223 0.089 0.000 1.989 123 L HA -0.180 4.160 4.340 -0.000 0.000 0.211 123 L C 2.615 179.557 176.870 0.119 0.000 1.071 123 L CA 0.894 55.783 54.840 0.081 0.000 0.749 123 L CB -0.419 41.676 42.059 0.060 0.000 0.890 123 L HN -0.071 nan 8.230 nan 0.000 0.431 124 V N -0.119 119.877 119.914 0.136 0.000 2.546 124 V HA -0.312 3.808 4.120 -0.000 0.000 0.254 124 V C 2.574 178.876 176.094 0.348 0.000 1.076 124 V CA 1.712 64.123 62.300 0.184 0.000 1.087 124 V CB -1.113 30.731 31.823 0.035 0.000 0.674 124 V HN 0.512 nan 8.190 nan 0.000 0.470 125 A N -0.143 122.862 122.820 0.308 0.000 1.898 125 A HA -0.147 4.173 4.320 -0.000 0.000 0.214 125 A C 2.045 179.704 177.584 0.126 0.000 1.183 125 A CA 1.467 53.635 52.037 0.217 0.000 0.622 125 A CB -0.439 18.606 19.000 0.075 0.000 0.824 125 A HN 0.513 nan 8.150 nan 0.000 0.444 126 D N -0.371 120.090 120.400 0.101 0.000 2.117 126 D HA -0.163 4.477 4.640 -0.000 0.000 0.197 126 D C 1.968 178.306 176.300 0.064 0.000 0.987 126 D CA 1.228 55.265 54.000 0.062 0.000 0.829 126 D CB -0.402 40.428 40.800 0.050 0.000 0.961 126 D HN 0.457 nan 8.370 nan 0.000 0.460 127 R N 0.103 120.664 120.500 0.101 0.000 2.261 127 R HA -0.157 4.183 4.340 -0.000 0.000 0.236 127 R C 1.246 177.557 176.300 0.018 0.000 1.141 127 R CA 1.481 57.631 56.100 0.084 0.000 1.001 127 R CB -0.030 30.369 30.300 0.165 0.000 0.866 127 R HN 0.340 nan 8.270 nan 0.000 0.468 128 G N -1.474 107.351 108.800 0.042 0.000 2.284 128 G HA2 -0.228 3.732 3.960 -0.000 0.000 0.201 128 G HA3 -0.228 3.732 3.960 -0.000 0.000 0.201 128 G C -0.422 174.469 174.900 -0.016 0.000 0.998 128 G CA 0.080 45.163 45.100 -0.028 0.000 0.651 128 G HN 0.522 nan 8.290 nan 0.000 0.489 129 H N 1.714 120.850 119.070 0.110 0.000 2.972 129 H HA 0.430 4.986 4.556 -0.000 0.000 0.343 129 H C 0.053 175.504 175.328 0.206 0.000 1.054 129 H CA 0.631 56.781 56.048 0.169 0.000 1.412 129 H CB 0.632 30.524 29.762 0.216 0.000 1.385 129 H HN 0.086 nan 8.280 nan 0.000 0.600 130 E N 3.812 124.188 120.200 0.292 0.000 2.115 130 E HA 0.257 4.607 4.350 -0.000 0.000 0.282 130 E C -0.824 175.932 176.600 0.260 0.000 0.987 130 E CA -0.356 56.132 56.400 0.146 0.000 0.797 130 E CB 0.501 30.241 29.700 0.067 0.000 1.086 130 E HN 0.497 nan 8.360 nan 0.000 0.397 131 F N -0.760 119.204 119.950 0.024 0.000 2.744 131 F HA 0.415 4.942 4.527 -0.000 0.000 0.311 131 F C -0.918 174.884 175.800 0.003 0.000 1.144 131 F CA -1.019 56.985 58.000 0.006 0.000 0.938 131 F CB 1.382 40.373 39.000 -0.015 0.000 1.292 131 F HN -0.041 nan 8.300 nan 0.000 0.444 132 D N 2.416 122.891 120.400 0.125 0.000 2.795 132 D HA 0.231 4.871 4.640 -0.000 0.000 0.335 132 D C -0.789 175.601 176.300 0.150 0.000 1.262 132 D CA -0.022 53.999 54.000 0.036 0.000 0.885 132 D CB 1.075 41.888 40.800 0.020 0.000 1.047 132 D HN 0.607 nan 8.370 nan 0.000 0.500 133 R N 0.433 121.129 120.500 0.327 0.000 2.808 133 R HA 0.251 4.591 4.340 -0.000 0.000 0.272 133 R C -0.358 176.096 176.300 0.256 0.000 0.995 133 R CA -0.492 55.755 56.100 0.244 0.000 0.917 133 R CB 2.051 32.456 30.300 0.174 0.000 1.217 133 R HN -0.159 nan 8.270 nan 0.000 0.471 134 D N 0.754 121.240 120.400 0.144 0.000 2.394 134 D HA 0.028 4.668 4.640 -0.000 0.000 0.226 134 D C -0.417 175.938 176.300 0.091 0.000 0.990 134 D CA 0.718 54.791 54.000 0.121 0.000 0.902 134 D CB 0.638 41.484 40.800 0.077 0.000 1.038 134 D HN 0.478 nan 8.370 nan 0.000 0.499 135 E N 0.589 120.824 120.200 0.057 0.000 2.319 135 E HA 0.491 4.841 4.350 -0.000 0.000 0.268 135 E C -0.654 175.926 176.600 -0.033 0.000 1.050 135 E CA -0.378 56.035 56.400 0.020 0.000 0.878 135 E CB 2.654 32.373 29.700 0.032 0.000 1.066 135 E HN -0.258 nan 8.360 nan 0.000 0.406 136 V N 2.595 122.478 119.914 -0.052 0.000 2.971 136 V HA 0.232 4.352 4.120 -0.000 0.000 0.281 136 V C -2.475 173.593 176.094 -0.044 0.000 1.470 136 V CA -1.487 60.753 62.300 -0.101 0.000 0.966 136 V CB 2.394 34.122 31.823 -0.159 0.000 1.156 136 V HN 0.626 nan 8.190 nan 0.000 0.441 137 P HA 0.210 nan 4.420 nan 0.000 0.273 137 P C -0.626 176.638 177.300 -0.060 0.000 1.250 137 P CA 0.007 63.113 63.100 0.009 0.000 0.793 137 P CB 0.907 32.764 31.700 0.262 0.000 1.011 138 V N 1.720 121.575 119.914 -0.098 0.000 2.368 138 V HA 0.091 4.211 4.120 -0.000 0.000 0.266 138 V C 0.657 176.707 176.094 -0.074 0.000 1.045 138 V CA -0.392 61.809 62.300 -0.164 0.000 0.899 138 V CB 0.840 32.486 31.823 -0.295 0.000 1.006 138 V HN 0.226 nan 8.190 nan 0.000 0.470 139 V N 6.282 126.191 119.914 -0.008 0.000 2.509 139 V HA 0.527 4.647 4.120 -0.000 0.000 0.284 139 V C 0.116 176.257 176.094 0.077 0.000 1.047 139 V CA -0.252 62.072 62.300 0.042 0.000 0.952 139 V CB 1.780 33.613 31.823 0.016 0.000 0.988 139 V HN 0.598 nan 8.190 nan 0.000 0.469 140 V N 2.879 122.816 119.914 0.039 0.000 2.962 140 V HA 0.488 4.608 4.120 -0.000 0.000 0.313 140 V C 0.090 176.234 176.094 0.084 0.000 1.099 140 V CA -0.723 61.606 62.300 0.049 0.000 0.971 140 V CB 2.705 34.467 31.823 -0.102 0.000 1.028 140 V HN 0.994 nan 8.190 nan 0.000 0.430 141 S N 0.630 116.395 115.700 0.108 0.000 2.562 141 S HA 0.077 4.547 4.470 -0.000 0.000 0.281 141 S C 0.562 175.251 174.600 0.149 0.000 1.333 141 S CA -0.291 57.973 58.200 0.107 0.000 1.052 141 S CB 0.578 63.834 63.200 0.094 0.000 0.884 141 S HN 0.715 nan 8.310 nan 0.000 0.506 142 D N 1.225 121.700 120.400 0.124 0.000 2.357 142 D HA -0.090 4.550 4.640 -0.000 0.000 0.216 142 D C 0.832 177.218 176.300 0.142 0.000 0.973 142 D CA 0.984 55.067 54.000 0.138 0.000 0.912 142 D CB -0.332 40.524 40.800 0.093 0.000 0.900 142 D HN 0.617 nan 8.370 nan 0.000 0.501 143 D N -0.526 119.954 120.400 0.133 0.000 2.351 143 D HA -0.131 4.509 4.640 -0.000 0.000 0.216 143 D C 1.601 177.985 176.300 0.141 0.000 0.968 143 D CA 0.107 54.172 54.000 0.109 0.000 0.899 143 D CB -0.263 40.592 40.800 0.091 0.000 0.907 143 D HN 0.243 nan 8.370 nan 0.000 0.514 144 F N 2.178 122.157 119.950 0.049 0.000 2.102 144 F HA -0.142 4.385 4.527 -0.000 0.000 0.298 144 F C 1.899 177.720 175.800 0.035 0.000 1.105 144 F CA 1.274 59.306 58.000 0.053 0.000 1.239 144 F CB -0.118 38.931 39.000 0.082 0.000 0.991 144 F HN -0.135 nan 8.300 nan 0.000 0.474 145 E N -0.149 120.049 120.200 -0.002 0.000 2.448 145 E HA -0.208 4.142 4.350 -0.000 0.000 0.203 145 E C 0.837 177.352 176.600 -0.143 0.000 1.046 145 E CA 1.079 57.414 56.400 -0.109 0.000 0.871 145 E CB -0.320 29.393 29.700 0.022 0.000 0.790 145 E HN 0.616 nan 8.360 nan 0.000 0.545 146 D N -0.214 120.112 120.400 -0.124 0.000 2.398 146 D HA 0.090 4.730 4.640 -0.000 0.000 0.210 146 D C 0.715 176.941 176.300 -0.124 0.000 1.094 146 D CA -0.010 53.934 54.000 -0.095 0.000 0.839 146 D CB 0.689 41.466 40.800 -0.039 0.000 0.963 146 D HN 0.112 nan 8.370 nan 0.000 0.506 147 L N 0.644 121.746 121.223 -0.202 0.000 2.473 147 L HA 0.051 4.391 4.340 -0.000 0.000 0.268 147 L C 1.436 178.198 176.870 -0.180 0.000 1.215 147 L CA -0.128 54.602 54.840 -0.184 0.000 0.823 147 L CB 1.248 43.157 42.059 -0.250 0.000 1.099 147 L HN -0.209 nan 8.230 nan 0.000 0.483 148 V N -1.298 118.539 119.914 -0.127 0.000 3.165 148 V HA 0.104 4.224 4.120 -0.000 0.000 0.231 148 V C 0.276 176.313 176.094 -0.094 0.000 1.365 148 V CA 0.118 62.353 62.300 -0.108 0.000 1.286 148 V CB 0.492 32.270 31.823 -0.075 0.000 1.081 148 V HN 0.559 nan 8.190 nan 0.000 0.477 149 K N 1.190 121.546 120.400 -0.075 0.000 2.249 149 K HA 0.354 4.674 4.320 -0.000 0.000 0.280 149 K C 1.027 177.589 176.600 -0.063 0.000 1.033 149 K CA 0.044 56.296 56.287 -0.058 0.000 0.946 149 K CB 1.338 33.816 32.500 -0.038 0.000 1.005 149 K HN 0.100 nan 8.250 nan 0.000 0.469 150 T N 2.190 116.710 114.554 -0.058 0.000 2.777 150 T HA -0.121 4.229 4.350 -0.000 0.000 0.266 150 T C 1.592 176.279 174.700 -0.021 0.000 1.040 150 T CA 1.177 63.245 62.100 -0.054 0.000 1.141 150 T CB 0.114 68.954 68.868 -0.045 0.000 0.868 150 T HN 0.433 nan 8.240 nan 0.000 0.444 151 Q N 0.881 120.672 119.800 -0.016 0.000 2.217 151 Q HA -0.188 4.152 4.340 -0.000 0.000 0.209 151 Q C 2.161 178.159 176.000 -0.003 0.000 0.988 151 Q CA 1.414 57.213 55.803 -0.007 0.000 0.878 151 Q CB -0.235 28.496 28.738 -0.012 0.000 0.909 151 Q HN 0.680 nan 8.270 nan 0.000 0.424 152 E N -0.175 120.024 120.200 -0.003 0.000 2.028 152 E HA -0.112 4.238 4.350 -0.000 0.000 0.190 152 E C 2.155 178.785 176.600 0.050 0.000 0.984 152 E CA 1.142 57.551 56.400 0.014 0.000 0.800 152 E CB 0.056 29.758 29.700 0.004 0.000 0.758 152 E HN 0.110 nan 8.360 nan 0.000 0.448 153 V N 1.274 121.225 119.914 0.061 0.000 2.469 153 V HA -0.241 3.879 4.120 -0.000 0.000 0.251 153 V C 2.334 178.520 176.094 0.153 0.000 1.064 153 V CA 1.183 63.576 62.300 0.154 0.000 1.066 153 V CB -0.590 31.302 31.823 0.115 0.000 0.667 153 V HN 0.114 nan 8.190 nan 0.000 0.461 154 V N 0.055 120.023 119.914 0.090 0.000 2.237 154 V HA -0.266 3.853 4.120 -0.000 0.000 0.245 154 V C 2.600 178.686 176.094 -0.014 0.000 1.046 154 V CA 2.505 64.841 62.300 0.061 0.000 1.007 154 V CB -0.765 31.048 31.823 -0.017 0.000 0.638 154 V HN 0.579 nan 8.190 nan 0.000 0.445 155 S N 0.153 115.841 115.700 -0.019 0.000 2.359 155 S HA -0.228 4.242 4.470 -0.000 0.000 0.224 155 S C 1.918 176.533 174.600 0.024 0.000 1.035 155 S CA 1.954 60.141 58.200 -0.021 0.000 1.018 155 S CB -0.588 62.609 63.200 -0.005 0.000 0.876 155 S HN 0.454 nan 8.310 nan 0.000 0.448 156 L N 1.948 123.212 121.223 0.069 0.000 2.043 156 L HA -0.092 4.248 4.340 -0.000 0.000 0.212 156 L C 1.917 178.831 176.870 0.073 0.000 1.075 156 L CA 1.676 56.570 54.840 0.091 0.000 0.752 156 L CB -0.837 41.314 42.059 0.153 0.000 0.891 156 L HN 0.310 nan 8.230 nan 0.000 0.432 157 L N -0.757 120.529 121.223 0.106 0.000 2.056 157 L HA -0.186 4.153 4.340 -0.000 0.000 0.207 157 L C 2.530 179.452 176.870 0.086 0.000 1.078 157 L CA 1.497 56.404 54.840 0.111 0.000 0.749 157 L CB -0.614 41.583 42.059 0.230 0.000 0.901 157 L HN 0.340 nan 8.230 nan 0.000 0.433 158 E N 0.145 120.377 120.200 0.052 0.000 2.204 158 E HA -0.215 4.135 4.350 -0.000 0.000 0.195 158 E C 2.224 178.843 176.600 0.031 0.000 0.990 158 E CA 1.033 57.449 56.400 0.027 0.000 0.821 158 E CB -0.118 29.539 29.700 -0.072 0.000 0.750 158 E HN 0.518 nan 8.360 nan 0.000 0.477 159 A N 1.202 124.039 122.820 0.028 0.000 1.872 159 A HA -0.088 4.232 4.320 -0.000 0.000 0.214 159 A C 2.086 179.682 177.584 0.020 0.000 1.187 159 A CA 0.789 52.846 52.037 0.034 0.000 0.614 159 A CB -0.488 18.541 19.000 0.048 0.000 0.826 159 A HN 0.138 nan 8.150 nan 0.000 0.442 160 L N -0.289 120.922 121.223 -0.020 0.000 2.622 160 L HA -0.054 4.286 4.340 -0.000 0.000 0.233 160 L C -0.258 176.584 176.870 -0.048 0.000 1.156 160 L CA 0.432 55.207 54.840 -0.109 0.000 0.866 160 L CB -0.670 41.260 42.059 -0.215 0.000 0.980 160 L HN 0.393 nan 8.230 nan 0.000 0.448 161 D N -0.869 119.543 120.400 0.021 0.000 2.800 161 D HA -0.151 4.489 4.640 -0.000 0.000 0.232 161 D C 0.796 177.155 176.300 0.099 0.000 1.137 161 D CA 0.609 54.647 54.000 0.064 0.000 0.718 161 D CB -1.285 39.552 40.800 0.061 0.000 1.084 161 D HN 0.192 nan 8.370 nan 0.000 0.432 162 V N -0.908 119.060 119.914 0.089 0.000 3.612 162 V HA -0.040 4.080 4.120 -0.000 0.000 0.268 162 V C 1.897 178.066 176.094 0.126 0.000 1.365 162 V CA 0.550 62.904 62.300 0.089 0.000 1.044 162 V CB 0.264 32.065 31.823 -0.036 0.000 0.820 162 V HN 0.305 nan 8.190 nan 0.000 0.444 163 H N 2.022 121.129 119.070 0.061 0.000 2.460 163 H HA -0.181 4.375 4.556 -0.000 0.000 0.297 163 H C 2.130 177.505 175.328 0.078 0.000 1.103 163 H CA 1.762 57.854 56.048 0.073 0.000 1.292 163 H CB 0.049 29.849 29.762 0.063 0.000 1.376 163 H HN 0.397 nan 8.280 nan 0.000 0.531 164 A N 0.123 122.991 122.820 0.081 0.000 1.948 164 A HA -0.275 4.045 4.320 -0.000 0.000 0.220 164 A C 2.216 179.797 177.584 -0.006 0.000 1.177 164 A CA 2.100 54.158 52.037 0.035 0.000 0.636 164 A CB -0.765 18.277 19.000 0.071 0.000 0.815 164 A HN 0.651 nan 8.150 nan 0.000 0.449 165 D N -0.263 120.161 120.400 0.040 0.000 2.097 165 D HA -0.129 4.511 4.640 -0.000 0.000 0.195 165 D C 1.728 178.021 176.300 -0.012 0.000 0.989 165 D CA 1.455 55.497 54.000 0.070 0.000 0.827 165 D CB -0.222 40.673 40.800 0.158 0.000 0.966 165 D HN 0.492 nan 8.370 nan 0.000 0.456 166 I N 0.438 120.945 120.570 -0.105 0.000 2.264 166 I HA -0.230 3.940 4.170 -0.000 0.000 0.248 166 I C 1.671 177.687 176.117 -0.168 0.000 1.111 166 I CA 1.044 62.253 61.300 -0.151 0.000 1.382 166 I CB -0.296 37.537 38.000 -0.278 0.000 1.060 166 I HN 0.053 nan 8.210 nan 0.000 0.418 167 D N 0.449 120.718 120.400 -0.219 0.000 2.182 167 D HA -0.192 4.448 4.640 -0.000 0.000 0.201 167 D C 2.191 178.463 176.300 -0.048 0.000 0.986 167 D CA 0.957 54.893 54.000 -0.107 0.000 0.847 167 D CB -0.167 40.598 40.800 -0.059 0.000 0.942 167 D HN 0.260 nan 8.370 nan 0.000 0.467 168 R N 0.377 120.853 120.500 -0.039 0.000 2.062 168 R HA -0.004 4.336 4.340 -0.000 0.000 0.231 168 R C 1.864 178.151 176.300 -0.022 0.000 1.136 168 R CA 1.351 57.438 56.100 -0.022 0.000 0.948 168 R CB -0.131 30.160 30.300 -0.015 0.000 0.845 168 R HN 0.050 nan 8.270 nan 0.000 0.430 169 A N 0.258 123.065 122.820 -0.021 0.000 2.239 169 A HA -0.071 4.249 4.320 -0.000 0.000 0.209 169 A C 0.703 178.279 177.584 -0.013 0.000 1.171 169 A CA 0.788 52.817 52.037 -0.013 0.000 0.768 169 A CB -0.119 18.883 19.000 0.002 0.000 0.790 169 A HN 0.322 nan 8.150 nan 0.000 0.478 170 D N 0.869 121.257 120.400 -0.019 0.000 2.870 170 D HA 0.205 4.845 4.640 -0.000 0.000 0.241 170 D C -0.491 175.804 176.300 -0.008 0.000 1.234 170 D CA 0.205 54.197 54.000 -0.014 0.000 0.844 170 D CB -0.373 40.419 40.800 -0.014 0.000 1.051 170 D HN 0.524 nan 8.370 nan 0.000 0.469 171 E N -0.346 119.851 120.200 -0.005 0.000 2.307 171 E HA 0.200 4.550 4.350 -0.000 0.000 0.280 171 E C -0.693 175.916 176.600 0.014 0.000 0.900 171 E CA -0.697 55.706 56.400 0.004 0.000 0.790 171 E CB 1.452 31.156 29.700 0.007 0.000 1.261 171 E HN 0.120 nan 8.360 nan 0.000 0.405 172 T N 0.072 114.641 114.554 0.025 0.000 2.882 172 T HA 0.380 4.730 4.350 -0.000 0.000 0.287 172 T C -0.064 174.706 174.700 0.116 0.000 0.992 172 T CA -0.892 61.248 62.100 0.066 0.000 1.076 172 T CB 1.588 70.483 68.868 0.046 0.000 0.961 172 T HN 0.288 nan 8.240 nan 0.000 0.490 173 K N 3.038 123.513 120.400 0.125 0.000 2.213 173 K HA 0.416 4.736 4.320 -0.000 0.000 0.270 173 K C -0.741 175.919 176.600 0.100 0.000 1.002 173 K CA -0.825 55.516 56.287 0.090 0.000 0.868 173 K CB 0.709 33.237 32.500 0.047 0.000 1.093 173 K HN 0.690 nan 8.250 nan 0.000 0.454 174 I N 5.863 126.457 120.570 0.040 0.000 2.281 174 I HA 0.089 4.259 4.170 -0.000 0.000 0.293 174 I C 0.227 176.291 176.117 -0.088 0.000 1.085 174 I CA -0.496 60.744 61.300 -0.100 0.000 1.257 174 I CB 0.779 38.703 38.000 -0.125 0.000 1.430 174 I HN 0.565 nan 8.210 nan 0.000 0.489 175 K N 4.196 124.538 120.400 -0.097 0.000 2.508 175 K HA 0.217 4.537 4.320 -0.000 0.000 0.273 175 K C 0.204 176.763 176.600 -0.068 0.000 0.964 175 K CA -0.123 56.124 56.287 -0.066 0.000 0.948 175 K CB 0.408 32.870 32.500 -0.063 0.000 0.917 175 K HN 0.664 nan 8.250 nan 0.000 0.512 176 A N 1.105 123.898 122.820 -0.046 0.000 2.292 176 A HA 0.709 5.029 4.320 -0.000 0.000 0.319 176 A C 0.184 177.745 177.584 -0.039 0.000 1.206 176 A CA 0.255 52.267 52.037 -0.040 0.000 0.835 176 A CB 0.859 19.843 19.000 -0.028 0.000 1.164 176 A HN 0.798 nan 8.150 nan 0.000 0.505 177 G N 0.681 109.456 108.800 -0.040 0.000 2.423 177 G HA2 -0.025 3.935 3.960 -0.000 0.000 0.684 177 G HA3 -0.025 3.935 3.960 -0.000 0.000 0.684 177 G C -0.018 174.857 174.900 -0.043 0.000 1.309 177 G CA -0.172 44.907 45.100 -0.036 0.000 0.950 177 G HN 0.691 nan 8.290 nan 0.000 0.587 178 Q N -0.157 119.621 119.800 -0.037 0.000 2.482 178 Q HA 0.117 4.457 4.340 -0.000 0.000 0.209 178 Q C 2.541 178.515 176.000 -0.044 0.000 0.961 178 Q CA 0.934 56.713 55.803 -0.039 0.000 0.945 178 Q CB -0.021 28.699 28.738 -0.031 0.000 1.012 178 Q HN 0.939 nan 8.270 nan 0.000 0.515 179 G N 1.088 109.860 108.800 -0.046 0.000 2.505 179 G HA2 -0.395 3.565 3.960 -0.000 0.000 0.220 179 G HA3 -0.395 3.565 3.960 -0.000 0.000 0.220 179 G C 1.406 176.275 174.900 -0.052 0.000 1.145 179 G CA 1.279 46.351 45.100 -0.047 0.000 0.761 179 G HN 0.470 nan 8.290 nan 0.000 0.571 180 S N 1.400 117.059 115.700 -0.068 0.000 2.389 180 S HA -0.151 4.319 4.470 -0.000 0.000 0.231 180 S C 2.533 177.098 174.600 -0.058 0.000 1.052 180 S CA 2.110 60.259 58.200 -0.085 0.000 1.053 180 S CB -0.578 62.559 63.200 -0.105 0.000 0.886 180 S HN 0.873 nan 8.310 nan 0.000 0.456 181 A N 0.964 123.756 122.820 -0.046 0.000 2.168 181 A HA 0.155 4.475 4.320 -0.000 0.000 0.215 181 A C 2.021 179.589 177.584 -0.027 0.000 1.152 181 A CA 0.669 52.686 52.037 -0.032 0.000 0.716 181 A CB -0.314 18.669 19.000 -0.028 0.000 0.794 181 A HN 0.701 nan 8.150 nan 0.000 0.465 182 R N -1.389 119.092 120.500 -0.030 0.000 2.586 182 R HA 0.305 4.645 4.340 -0.000 0.000 0.336 182 R C 0.971 177.260 176.300 -0.018 0.000 1.060 182 R CA 0.391 56.476 56.100 -0.026 0.000 1.079 182 R CB 0.147 30.425 30.300 -0.037 0.000 1.317 182 R HN 0.537 nan 8.270 nan 0.000 0.568 183 G N 2.078 110.870 108.800 -0.015 0.000 2.143 183 G HA2 -0.333 3.627 3.960 -0.000 0.000 0.249 183 G HA3 -0.333 3.627 3.960 -0.000 0.000 0.249 183 G C 0.476 175.381 174.900 0.009 0.000 0.981 183 G CA -0.100 45.001 45.100 0.002 0.000 0.665 183 G HN 0.365 nan 8.290 nan 0.000 0.528 184 R N 0.043 120.534 120.500 -0.014 0.000 3.039 184 R HA 0.317 4.657 4.340 -0.000 0.000 0.336 184 R C 1.766 178.038 176.300 -0.046 0.000 1.258 184 R CA 0.125 56.220 56.100 -0.008 0.000 1.125 184 R CB 0.285 30.575 30.300 -0.017 0.000 1.427 184 R HN 0.360 nan 8.270 nan 0.000 0.588 185 K N 0.486 120.829 120.400 -0.094 0.000 2.103 185 K HA -0.114 4.206 4.320 -0.000 0.000 0.207 185 K C -0.190 176.168 176.600 -0.404 0.000 1.048 185 K CA 1.444 57.548 56.287 -0.305 0.000 0.930 185 K CB 0.176 32.376 32.500 -0.499 0.000 0.716 185 K HN 0.111 nan 8.250 nan 0.000 0.444 186 Y N -0.655 119.640 120.300 -0.007 0.000 2.631 186 Y HA 0.414 4.964 4.550 -0.000 0.000 0.328 186 Y C -0.116 175.779 175.900 -0.007 0.000 1.118 186 Y CA -1.132 56.964 58.100 -0.006 0.000 1.206 186 Y CB 1.348 39.805 38.460 -0.005 0.000 1.337 186 Y HN -0.009 nan 8.280 nan 0.000 0.515 187 R N 0.568 121.181 120.500 0.189 0.000 2.664 187 R HA 0.687 5.027 4.340 -0.000 0.000 0.266 187 R C -2.039 174.308 176.300 0.077 0.000 1.046 187 R CA -1.008 55.148 56.100 0.094 0.000 0.885 187 R CB 1.587 31.917 30.300 0.051 0.000 1.254 187 R HN 0.844 nan 8.270 nan 0.000 0.465 188 R N 1.097 121.623 120.500 0.044 0.000 2.680 188 R HA 0.627 4.967 4.340 -0.000 0.000 0.269 188 R C -2.757 173.548 176.300 0.009 0.000 1.026 188 R CA -2.053 54.062 56.100 0.025 0.000 0.889 188 R CB 1.486 31.797 30.300 0.018 0.000 1.241 188 R HN 0.519 nan 8.270 nan 0.000 0.463 189 P HA 0.056 nan 4.420 nan 0.000 0.267 189 P C -0.843 176.447 177.300 -0.017 0.000 1.200 189 P CA -0.011 63.074 63.100 -0.025 0.000 0.772 189 P CB 0.655 32.331 31.700 -0.040 0.000 0.855 190 A N 2.079 124.881 122.820 -0.029 0.000 2.331 190 A HA 0.502 4.822 4.320 -0.000 0.000 0.283 190 A C 0.918 178.518 177.584 0.027 0.000 1.142 190 A CA 0.169 52.212 52.037 0.010 0.000 0.812 190 A CB 0.036 19.048 19.000 0.021 0.000 1.074 190 A HN 0.600 nan 8.150 nan 0.000 0.497 191 S N 2.858 118.616 115.700 0.098 0.000 4.337 191 S HA 0.590 5.060 4.470 -0.000 0.000 0.207 191 S C 0.301 175.022 174.600 0.202 0.000 1.031 191 S CA -0.400 57.901 58.200 0.169 0.000 1.792 191 S CB -0.574 62.693 63.200 0.110 0.000 0.767 191 S HN 0.553 nan 8.310 nan 0.000 0.736 192 I N 2.003 122.628 120.570 0.090 0.000 2.519 192 I HA 0.367 4.537 4.170 -0.000 0.000 0.287 192 I C -0.677 175.398 176.117 -0.071 0.000 1.047 192 I CA -0.577 60.654 61.300 -0.114 0.000 1.381 192 I CB 1.162 38.964 38.000 -0.330 0.000 1.417 192 I HN 0.425 nan 8.210 nan 0.000 0.540 193 L N 6.905 127.989 121.223 -0.231 0.000 2.287 193 L HA 0.506 4.846 4.340 -0.000 0.000 0.287 193 L C -1.352 175.345 176.870 -0.289 0.000 1.022 193 L CA 0.164 54.929 54.840 -0.124 0.000 0.814 193 L CB 0.642 42.611 42.059 -0.150 0.000 1.217 193 L HN 0.219 nan 8.230 nan 0.000 0.420 194 F N 5.342 125.228 119.950 -0.107 0.000 2.361 194 F HA 0.490 5.017 4.527 -0.000 0.000 0.364 194 F C -0.009 175.723 175.800 -0.113 0.000 1.120 194 F CA -0.684 57.257 58.000 -0.098 0.000 1.102 194 F CB 1.417 40.464 39.000 0.078 0.000 1.183 194 F HN 0.152 nan 8.300 nan 0.000 0.476 195 V N 3.198 123.024 119.914 -0.146 0.000 2.394 195 V HA 0.542 4.662 4.120 -0.000 0.000 0.282 195 V C 0.272 176.391 176.094 0.042 0.000 1.031 195 V CA -0.586 61.635 62.300 -0.132 0.000 0.881 195 V CB 1.037 32.608 31.823 -0.420 0.000 0.982 195 V HN 0.885 nan 8.190 nan 0.000 0.451 196 T N 0.986 115.612 114.554 0.121 0.000 2.735 196 T HA 0.484 4.834 4.350 -0.000 0.000 0.262 196 T C 0.765 175.541 174.700 0.127 0.000 0.955 196 T CA 0.157 62.362 62.100 0.174 0.000 1.022 196 T CB 1.829 70.814 68.868 0.195 0.000 1.455 196 T HN 0.422 nan 8.240 nan 0.000 0.583 197 S N -1.289 114.479 115.700 0.114 0.000 2.830 197 S HA 0.142 4.612 4.470 -0.000 0.000 0.249 197 S C 1.047 175.686 174.600 0.064 0.000 1.084 197 S CA 0.109 58.364 58.200 0.090 0.000 0.852 197 S CB -0.225 63.031 63.200 0.093 0.000 0.802 197 S HN 0.662 nan 8.310 nan 0.000 0.481 198 D N 1.216 121.649 120.400 0.055 0.000 2.197 198 D HA 0.195 4.835 4.640 -0.000 0.000 0.212 198 D C 0.143 176.459 176.300 0.027 0.000 0.963 198 D CA 0.867 54.888 54.000 0.035 0.000 0.864 198 D CB 0.302 41.118 40.800 0.026 0.000 1.009 198 D HN 0.524 nan 8.370 nan 0.000 0.479 199 E N -0.148 120.067 120.200 0.024 0.000 2.392 199 E HA 0.352 4.702 4.350 -0.000 0.000 0.279 199 E C -2.776 173.832 176.600 0.014 0.000 0.964 199 E CA -1.912 54.496 56.400 0.012 0.000 0.777 199 E CB 2.613 32.309 29.700 -0.005 0.000 1.249 199 E HN -0.213 nan 8.360 nan 0.000 0.449 200 P HA -0.079 nan 4.420 nan 0.000 0.266 200 P C -0.306 176.981 177.300 -0.021 0.000 1.193 200 P CA 0.068 63.177 63.100 0.014 0.000 0.770 200 P CB 0.477 32.180 31.700 0.005 0.000 0.836 201 S N 2.043 117.731 115.700 -0.021 0.000 2.962 201 S HA 0.004 4.474 4.470 -0.000 0.000 0.320 201 S C 1.150 175.655 174.600 -0.159 0.000 1.186 201 S CA -0.032 58.089 58.200 -0.132 0.000 1.180 201 S CB -1.259 61.847 63.200 -0.157 0.000 1.491 201 S HN 0.381 nan 8.310 nan 0.000 0.556 202 T N 4.312 118.785 114.554 -0.135 0.000 2.721 202 T HA -0.199 4.151 4.350 -0.000 0.000 0.268 202 T C 2.106 176.717 174.700 -0.149 0.000 1.038 202 T CA 1.679 63.709 62.100 -0.116 0.000 1.145 202 T CB -0.496 68.314 68.868 -0.096 0.000 0.858 202 T HN 0.781 nan 8.240 nan 0.000 0.459 203 A N 1.116 123.813 122.820 -0.205 0.000 1.933 203 A HA 0.234 4.554 4.320 -0.000 0.000 0.218 203 A C 2.536 179.978 177.584 -0.236 0.000 1.175 203 A CA 1.748 53.654 52.037 -0.218 0.000 0.628 203 A CB -0.805 18.024 19.000 -0.285 0.000 0.814 203 A HN 0.551 nan 8.150 nan 0.000 0.444 204 A N 0.041 122.659 122.820 -0.336 0.000 2.095 204 A HA 0.104 4.424 4.320 -0.000 0.000 0.212 204 A C 2.074 179.449 177.584 -0.348 0.000 1.162 204 A CA 0.857 52.605 52.037 -0.482 0.000 0.753 204 A CB -0.387 17.946 19.000 -1.111 0.000 0.840 204 A HN 0.663 nan 8.150 nan 0.000 0.468 205 R N 0.528 120.893 120.500 -0.224 0.000 2.136 205 R HA -0.255 4.085 4.340 -0.000 0.000 0.242 205 R C 1.530 177.786 176.300 -0.073 0.000 1.131 205 R CA 2.259 58.291 56.100 -0.114 0.000 0.937 205 R CB -0.952 29.303 30.300 -0.074 0.000 0.863 205 R HN 0.352 nan 8.270 nan 0.000 0.435 206 N N 0.420 119.077 118.700 -0.071 0.000 2.635 206 N HA -0.005 4.735 4.740 -0.000 0.000 0.191 206 N C -0.105 175.388 175.510 -0.029 0.000 1.155 206 N CA 0.276 53.300 53.050 -0.044 0.000 0.927 206 N CB -0.133 38.329 38.487 -0.041 0.000 0.976 206 N HN 0.229 nan 8.380 nan 0.000 0.448 207 L N 0.888 122.090 121.223 -0.036 0.000 2.490 207 L HA 0.056 4.396 4.340 -0.000 0.000 0.274 207 L C 0.587 177.475 176.870 0.029 0.000 1.201 207 L CA -0.674 54.171 54.840 0.008 0.000 0.869 207 L CB 0.247 42.321 42.059 0.026 0.000 1.123 207 L HN 0.115 nan 8.230 nan 0.000 0.484 208 A N 3.304 126.140 122.820 0.027 0.000 2.563 208 A HA 0.315 4.635 4.320 -0.000 0.000 0.256 208 A C 1.381 178.986 177.584 0.034 0.000 1.056 208 A CA 0.628 52.675 52.037 0.017 0.000 0.775 208 A CB -0.586 18.415 19.000 0.001 0.000 0.973 208 A HN 1.185 nan 8.150 nan 0.000 0.516 209 G N 1.355 110.175 108.800 0.032 0.000 2.220 209 G HA2 0.045 4.005 3.960 -0.000 0.000 0.269 209 G HA3 0.045 4.005 3.960 -0.000 0.000 0.269 209 G C 0.727 175.676 174.900 0.081 0.000 0.977 209 G CA 0.835 45.963 45.100 0.046 0.000 0.634 209 G HN 2.250 nan 8.290 nan 0.000 0.539 210 A N -0.304 122.582 122.820 0.109 0.000 2.366 210 A HA 0.570 4.890 4.320 -0.000 0.000 0.249 210 A C 0.065 177.731 177.584 0.138 0.000 1.084 210 A CA 0.496 52.646 52.037 0.188 0.000 0.794 210 A CB 0.451 19.609 19.000 0.264 0.000 1.034 210 A HN 0.289 nan 8.150 nan 0.000 0.491 211 D N -0.181 120.326 120.400 0.179 0.000 2.879 211 D HA 0.459 5.099 4.640 -0.000 0.000 0.236 211 D C -1.014 175.384 176.300 0.163 0.000 1.171 211 D CA -0.039 54.031 54.000 0.115 0.000 0.868 211 D CB 2.086 42.928 40.800 0.070 0.000 1.598 211 D HN 0.535 nan 8.370 nan 0.000 0.497 212 V N -1.031 118.946 119.914 0.105 0.000 2.555 212 V HA 1.009 5.129 4.120 -0.000 0.000 0.302 212 V C -0.446 175.686 176.094 0.063 0.000 1.038 212 V CA -0.494 61.876 62.300 0.116 0.000 0.887 212 V CB 1.263 33.122 31.823 0.060 0.000 0.991 212 V HN 0.700 nan 8.190 nan 0.000 0.434 213 A N 2.882 125.734 122.820 0.053 0.000 2.564 213 A HA 0.924 5.244 4.320 -0.000 0.000 0.288 213 A C -0.346 177.254 177.584 0.026 0.000 1.164 213 A CA -0.677 51.373 52.037 0.022 0.000 0.712 213 A CB 1.996 20.991 19.000 -0.008 0.000 1.303 213 A HN 0.918 nan 8.150 nan 0.000 0.418 214 T N 0.675 115.245 114.554 0.027 0.000 2.824 214 T HA 0.523 4.873 4.350 -0.000 0.000 0.282 214 T C 1.354 176.084 174.700 0.050 0.000 0.993 214 T CA 0.372 62.498 62.100 0.043 0.000 0.967 214 T CB 1.466 70.359 68.868 0.042 0.000 0.960 214 T HN 1.469 nan 8.240 nan 0.000 0.441 215 A N 2.928 125.795 122.820 0.078 0.000 1.929 215 A HA -0.198 4.122 4.320 -0.000 0.000 0.221 215 A C 2.401 180.033 177.584 0.080 0.000 1.211 215 A CA 2.928 55.030 52.037 0.108 0.000 0.657 215 A CB -1.173 17.913 19.000 0.142 0.000 0.827 215 A HN 0.971 nan 8.150 nan 0.000 0.462 216 S N 0.008 115.745 115.700 0.062 0.000 2.419 216 S HA -0.139 4.331 4.470 -0.000 0.000 0.233 216 S C 1.255 175.877 174.600 0.037 0.000 1.016 216 S CA 1.360 59.589 58.200 0.047 0.000 0.974 216 S CB -0.312 62.911 63.200 0.039 0.000 0.786 216 S HN 0.896 nan 8.310 nan 0.000 0.492 217 E N 0.119 120.339 120.200 0.034 0.000 2.759 217 E HA 0.379 4.729 4.350 -0.000 0.000 0.220 217 E C -0.002 176.611 176.600 0.021 0.000 0.974 217 E CA -0.434 55.981 56.400 0.025 0.000 1.148 217 E CB 0.214 29.927 29.700 0.020 0.000 1.059 217 E HN 0.230 nan 8.360 nan 0.000 0.493 218 V N 2.692 122.620 119.914 0.024 0.000 2.901 218 V HA 0.059 4.179 4.120 -0.000 0.000 0.307 218 V C -0.468 175.631 176.094 0.009 0.000 1.084 218 V CA 0.544 62.851 62.300 0.012 0.000 1.184 218 V CB 0.297 32.125 31.823 0.008 0.000 0.941 218 V HN 0.618 nan 8.190 nan 0.000 0.493 219 N N 2.478 121.179 118.700 0.001 0.000 2.761 219 N HA 0.423 5.163 4.740 -0.000 0.000 0.283 219 N C 0.440 175.946 175.510 -0.006 0.000 1.377 219 N CA -0.109 52.940 53.050 -0.000 0.000 0.791 219 N CB 1.125 39.614 38.487 0.003 0.000 1.540 219 N HN 0.373 nan 8.380 nan 0.000 0.539 220 T N -0.435 114.115 114.554 -0.006 0.000 2.737 220 T HA -0.161 4.189 4.350 -0.000 0.000 0.269 220 T C 1.081 175.779 174.700 -0.004 0.000 1.040 220 T CA 1.611 63.707 62.100 -0.008 0.000 1.142 220 T CB -0.345 68.519 68.868 -0.006 0.000 0.861 220 T HN 0.496 nan 8.240 nan 0.000 0.456 221 E N 1.104 121.304 120.200 -0.000 0.000 2.017 221 E HA -0.165 4.185 4.350 -0.000 0.000 0.193 221 E C 2.161 178.764 176.600 0.004 0.000 0.997 221 E CA 1.642 58.045 56.400 0.004 0.000 0.804 221 E CB -0.246 29.457 29.700 0.006 0.000 0.757 221 E HN 0.693 nan 8.360 nan 0.000 0.448 222 D N 0.720 121.120 120.400 0.001 0.000 2.182 222 D HA -0.184 4.456 4.640 -0.000 0.000 0.201 222 D C 1.804 178.096 176.300 -0.013 0.000 0.986 222 D CA 0.637 54.635 54.000 -0.003 0.000 0.847 222 D CB -0.289 40.505 40.800 -0.009 0.000 0.942 222 D HN 0.069 nan 8.370 nan 0.000 0.467 223 L N -0.121 121.091 121.223 -0.018 0.000 2.109 223 L HA 0.260 4.600 4.340 -0.000 0.000 0.207 223 L C 1.051 177.917 176.870 -0.006 0.000 1.086 223 L CA 0.876 55.701 54.840 -0.024 0.000 0.760 223 L CB -0.498 41.545 42.059 -0.025 0.000 0.910 223 L HN 0.176 nan 8.230 nan 0.000 0.437 224 A N 0.068 122.890 122.820 0.004 0.000 3.216 224 A HA 0.502 4.822 4.320 -0.000 0.000 0.321 224 A C -2.502 175.094 177.584 0.019 0.000 1.042 224 A CA -1.049 50.998 52.037 0.016 0.000 0.838 224 A CB -0.244 18.761 19.000 0.008 0.000 1.136 224 A HN -0.043 nan 8.150 nan 0.000 0.483 225 P HA 0.131 nan 4.420 nan 0.000 0.261 225 P C 1.093 178.402 177.300 0.015 0.000 1.183 225 P CA 2.109 65.222 63.100 0.021 0.000 0.761 225 P CB 0.662 32.379 31.700 0.029 0.000 0.785 226 G N 3.085 111.891 108.800 0.010 0.000 2.155 226 G HA2 -0.173 3.787 3.960 -0.000 0.000 0.257 226 G HA3 -0.173 3.787 3.960 -0.000 0.000 0.257 226 G C 0.859 175.763 174.900 0.007 0.000 0.983 226 G CA 0.390 45.494 45.100 0.007 0.000 0.676 226 G HN 1.026 nan 8.290 nan 0.000 0.528 227 G N -1.563 107.242 108.800 0.008 0.000 2.179 227 G HA2 0.179 4.139 3.960 -0.000 0.000 0.260 227 G HA3 0.179 4.139 3.960 -0.000 0.000 0.260 227 G C 0.702 175.608 174.900 0.010 0.000 0.977 227 G CA 1.220 46.324 45.100 0.007 0.000 0.641 227 G HN 2.327 nan 8.290 nan 0.000 0.533 228 A N 1.047 123.875 122.820 0.014 0.000 2.302 228 A HA 0.732 5.052 4.320 -0.000 0.000 0.295 228 A C -1.685 175.917 177.584 0.030 0.000 1.235 228 A CA -1.087 50.963 52.037 0.020 0.000 0.876 228 A CB 0.730 19.742 19.000 0.020 0.000 1.133 228 A HN 0.183 nan 8.150 nan 0.000 0.533 229 P HA 0.419 nan 4.420 nan 0.000 0.274 229 P C 0.674 178.002 177.300 0.047 0.000 1.237 229 P CA 1.008 64.124 63.100 0.026 0.000 0.793 229 P CB 0.778 32.487 31.700 0.016 0.000 0.977 230 G N 0.232 109.054 108.800 0.037 0.000 2.414 230 G HA2 -0.212 3.748 3.960 -0.000 0.000 0.256 230 G HA3 -0.212 3.748 3.960 -0.000 0.000 0.256 230 G C -0.141 174.795 174.900 0.060 0.000 1.128 230 G CA -0.571 44.558 45.100 0.048 0.000 0.944 230 G HN 0.676 nan 8.290 nan 0.000 0.500 231 R N 0.004 120.510 120.500 0.010 0.000 2.349 231 R HA 0.527 4.867 4.340 -0.000 0.000 0.299 231 R C 0.571 176.640 176.300 -0.385 0.000 1.027 231 R CA -1.040 55.021 56.100 -0.065 0.000 0.958 231 R CB 0.479 30.794 30.300 0.024 0.000 1.047 231 R HN 0.406 nan 8.270 nan 0.000 0.468 232 L N 4.958 125.601 121.223 -0.967 0.000 2.678 232 L HA 0.080 4.420 4.340 -0.000 0.000 0.276 232 L C -0.760 175.799 176.870 -0.518 0.000 1.142 232 L CA 1.083 55.461 54.840 -0.770 0.000 0.961 232 L CB 0.189 41.693 42.059 -0.924 0.000 1.291 232 L HN 0.655 nan 8.230 nan 0.000 0.476 233 T N 3.312 117.649 114.554 -0.362 0.000 2.923 233 T HA 0.622 4.972 4.350 -0.000 0.000 0.281 233 T C -0.635 173.847 174.700 -0.363 0.000 0.995 233 T CA -0.437 61.452 62.100 -0.351 0.000 0.985 233 T CB 1.991 70.733 68.868 -0.211 0.000 1.114 233 T HN 0.441 nan 8.240 nan 0.000 0.548 234 V N 1.824 121.464 119.914 -0.457 0.000 2.614 234 V HA 0.541 4.661 4.120 -0.000 0.000 0.281 234 V C -1.785 174.129 176.094 -0.300 0.000 1.031 234 V CA -0.780 61.297 62.300 -0.372 0.000 0.899 234 V CB -0.102 31.344 31.823 -0.627 0.000 1.037 234 V HN 0.709 nan 8.190 nan 0.000 0.456 235 F N 3.043 122.903 119.950 -0.150 0.000 2.380 235 F HA 0.696 5.223 4.527 0.000 0.000 0.319 235 F C 1.063 176.826 175.800 -0.062 0.000 1.113 235 F CA -0.238 57.728 58.000 -0.057 0.000 1.056 235 F CB 1.626 40.624 39.000 -0.003 0.000 1.289 235 F HN 0.413 nan 8.300 nan 0.000 0.515 236 T N 0.407 115.093 114.554 0.220 0.000 2.824 236 T HA 0.180 4.530 4.350 -0.000 0.000 0.280 236 T C 0.871 175.661 174.700 0.149 0.000 0.995 236 T CA -0.408 61.788 62.100 0.160 0.000 1.009 236 T CB 1.267 70.255 68.868 0.199 0.000 0.955 236 T HN 0.686 nan 8.240 nan 0.000 0.452 237 E N 3.018 123.279 120.200 0.103 0.000 2.181 237 E HA -0.217 4.133 4.350 -0.000 0.000 0.225 237 E C 1.973 178.612 176.600 0.066 0.000 1.073 237 E CA 2.734 59.173 56.400 0.064 0.000 0.916 237 E CB -0.602 29.131 29.700 0.055 0.000 0.793 237 E HN 0.552 nan 8.360 nan 0.000 0.472 238 S N -0.396 115.354 115.700 0.083 0.000 2.383 238 S HA -0.069 4.401 4.470 -0.000 0.000 0.227 238 S C 1.869 176.532 174.600 0.105 0.000 1.026 238 S CA 0.958 59.205 58.200 0.079 0.000 0.981 238 S CB -0.561 62.686 63.200 0.078 0.000 0.818 238 S HN 0.566 nan 8.310 nan 0.000 0.472 239 A N 1.836 124.748 122.820 0.153 0.000 1.841 239 A HA -0.072 4.248 4.320 -0.000 0.000 0.216 239 A C 2.071 179.802 177.584 0.245 0.000 1.199 239 A CA 1.454 53.621 52.037 0.216 0.000 0.621 239 A CB -1.122 18.044 19.000 0.277 0.000 0.835 239 A HN 0.455 nan 8.150 nan 0.000 0.445 240 L N -0.877 120.486 121.223 0.233 0.000 2.123 240 L HA -0.336 4.004 4.340 -0.000 0.000 0.217 240 L C 2.826 179.697 176.870 0.002 0.000 1.081 240 L CA 1.778 56.626 54.840 0.014 0.000 0.772 240 L CB -0.364 41.614 42.059 -0.136 0.000 0.890 240 L HN 0.491 nan 8.230 nan 0.000 0.437 241 A N -0.841 121.997 122.820 0.031 0.000 1.873 241 A HA -0.218 4.102 4.320 -0.000 0.000 0.215 241 A C 2.036 179.653 177.584 0.056 0.000 1.186 241 A CA 1.536 53.587 52.037 0.024 0.000 0.616 241 A CB -0.478 18.536 19.000 0.023 0.000 0.823 241 A HN 0.529 nan 8.150 nan 0.000 0.442 242 E N -0.365 119.884 120.200 0.082 0.000 2.038 242 E HA -0.164 4.186 4.350 -0.000 0.000 0.195 242 E C 1.980 178.640 176.600 0.100 0.000 1.000 242 E CA 1.384 57.835 56.400 0.086 0.000 0.803 242 E CB -0.410 29.348 29.700 0.096 0.000 0.750 242 E HN 0.296 nan 8.360 nan 0.000 0.448 243 V N 1.538 121.542 119.914 0.149 0.000 2.311 243 V HA -0.387 3.733 4.120 -0.000 0.000 0.256 243 V C 2.351 178.517 176.094 0.121 0.000 1.077 243 V CA 2.087 64.489 62.300 0.170 0.000 1.067 243 V CB -0.802 31.193 31.823 0.286 0.000 0.659 243 V HN 0.406 nan 8.190 nan 0.000 0.451 244 A N -0.981 121.910 122.820 0.117 0.000 1.997 244 A HA -0.291 4.029 4.320 -0.000 0.000 0.221 244 A C 2.044 179.662 177.584 0.057 0.000 1.172 244 A CA 2.191 54.282 52.037 0.091 0.000 0.645 244 A CB -0.435 18.602 19.000 0.060 0.000 0.813 244 A HN 0.726 nan 8.150 nan 0.000 0.454 245 E N -0.844 119.386 120.200 0.049 0.000 2.474 245 E HA 0.031 4.381 4.350 -0.000 0.000 0.194 245 E C 0.596 177.214 176.600 0.029 0.000 1.041 245 E CA -0.468 55.953 56.400 0.035 0.000 0.874 245 E CB 0.208 29.926 29.700 0.031 0.000 0.914 245 E HN 0.406 nan 8.360 nan 0.000 0.498 246 R N 0.000 120.520 120.500 0.033 0.000 2.786 246 R HA 0.000 4.340 4.340 -0.000 0.000 0.208 246 R CA 0.000 56.114 56.100 0.023 0.000 0.921 246 R CB 0.000 30.316 30.300 0.027 0.000 0.687 246 R HN 0.000 nan 8.270 nan 0.000 0.535