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 1vq4_1_C DATA FIRST_RESID 1 DATA SEQUENCE MQATIYDLDG NTDGEVDLPD VFETPVRSDL IGKAVRAAQA NRKQDYGSDE DATA SEQUENCE YAGLRTPAES FGSGRGQAHV PKLDGRARRV PQAVKGRSAH PPKTEKDRSL DATA SEQUENCE DLNDKERQLA VRSALAATAD ADLVADRGHE FDRDEVPVVV SDDFEDLVKT DATA SEQUENCE QEVVSLLEAL DVHADIDRAD ETKIKAGQGS ARGRKYRRPA SILFVTSDEP DATA SEQUENCE STAARNLAGA DVATASEVNT EDLAPGGAPG RLTVFTESAL AEVAER VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.260 176.300 -0.067 0.000 1.140 1 M CA 0.000 55.273 55.300 -0.045 0.000 0.988 1 M CB 0.000 32.572 32.600 -0.047 0.000 1.302 2 Q N 0.830 120.588 119.800 -0.070 0.000 2.365 2 Q HA 0.853 5.193 4.340 -0.000 0.000 0.269 2 Q C -1.289 174.654 176.000 -0.095 0.000 1.061 2 Q CA -0.701 55.055 55.803 -0.078 0.000 0.816 2 Q CB 1.988 30.694 28.738 -0.054 0.000 1.325 2 Q HN 0.672 nan 8.270 nan 0.000 0.446 3 A N 1.331 124.084 122.820 -0.112 0.000 2.331 3 A HA 0.703 5.023 4.320 -0.000 0.000 0.320 3 A C -0.600 176.951 177.584 -0.055 0.000 1.138 3 A CA -0.754 51.216 52.037 -0.111 0.000 0.790 3 A CB 0.985 19.866 19.000 -0.197 0.000 1.206 3 A HN 0.639 nan 8.150 nan 0.000 0.470 4 T N 3.874 118.429 114.554 0.002 0.000 2.723 4 T HA 0.346 4.696 4.350 -0.000 0.000 0.297 4 T C 0.409 175.143 174.700 0.057 0.000 0.925 4 T CA 0.348 62.446 62.100 -0.004 0.000 1.030 4 T CB -0.448 68.423 68.868 0.005 0.000 0.905 4 T HN 0.438 nan 8.240 nan 0.000 0.502 5 I N 3.480 124.030 120.570 -0.033 0.000 2.634 5 I HA 0.227 4.397 4.170 -0.000 0.000 0.284 5 I C -0.464 175.621 176.117 -0.054 0.000 1.124 5 I CA -0.337 60.985 61.300 0.036 0.000 1.417 5 I CB 0.459 38.458 38.000 -0.001 0.000 1.396 5 I HN 0.528 nan 8.210 nan 0.000 0.571 6 Y N 3.322 123.621 120.300 -0.001 0.000 2.425 6 Y HA 0.230 4.780 4.550 -0.000 0.000 0.344 6 Y C 0.159 176.076 175.900 0.028 0.000 0.969 6 Y CA -1.288 56.819 58.100 0.011 0.000 1.052 6 Y CB 1.226 39.691 38.460 0.010 0.000 1.215 6 Y HN 0.543 nan 8.280 nan 0.000 0.451 7 D N 2.127 122.615 120.400 0.147 0.000 2.354 7 D HA 0.069 4.709 4.640 -0.000 0.000 0.247 7 D C 0.676 177.062 176.300 0.142 0.000 1.138 7 D CA -0.386 53.683 54.000 0.114 0.000 0.958 7 D CB 1.380 42.218 40.800 0.064 0.000 1.144 7 D HN 0.651 nan 8.370 nan 0.000 0.458 8 L N 0.095 121.394 121.223 0.126 0.000 2.740 8 L HA -0.119 4.221 4.340 -0.000 0.000 0.242 8 L C 1.058 177.992 176.870 0.107 0.000 1.175 8 L CA 0.732 55.651 54.840 0.132 0.000 0.859 8 L CB -0.445 41.683 42.059 0.115 0.000 0.992 8 L HN 0.355 nan 8.230 nan 0.000 0.454 9 D N -0.422 120.039 120.400 0.101 0.000 2.423 9 D HA 0.107 4.747 4.640 -0.000 0.000 0.208 9 D C 1.552 177.913 176.300 0.101 0.000 1.068 9 D CA 1.025 55.074 54.000 0.083 0.000 0.860 9 D CB 1.085 41.922 40.800 0.062 0.000 0.992 9 D HN 0.320 nan 8.370 nan 0.000 0.504 10 G N 1.399 110.288 108.800 0.149 0.000 2.138 10 G HA2 -0.191 3.769 3.960 -0.000 0.000 0.193 10 G HA3 -0.191 3.769 3.960 -0.000 0.000 0.193 10 G C 0.023 175.088 174.900 0.275 0.000 0.998 10 G CA -0.486 44.733 45.100 0.198 0.000 0.668 10 G HN 0.132 nan 8.290 nan 0.000 0.516 11 N N 0.745 119.560 118.700 0.192 0.000 2.404 11 N HA 0.595 5.335 4.740 -0.000 0.000 0.297 11 N C 0.355 175.793 175.510 -0.119 0.000 1.163 11 N CA 0.259 53.352 53.050 0.071 0.000 0.864 11 N CB 1.337 39.840 38.487 0.025 0.000 1.247 11 N HN 0.404 nan 8.380 nan 0.000 0.510 12 T N -2.099 112.268 114.554 -0.312 0.000 2.870 12 T HA 0.110 4.460 4.350 -0.000 0.000 0.300 12 T C 0.011 174.555 174.700 -0.259 0.000 0.989 12 T CA -0.358 61.426 62.100 -0.526 0.000 1.139 12 T CB 0.761 69.364 68.868 -0.442 0.000 0.920 12 T HN 0.396 nan 8.240 nan 0.000 0.537 13 D N 2.132 122.393 120.400 -0.232 0.000 2.739 13 D HA 0.396 5.036 4.640 -0.000 0.000 0.335 13 D C 0.853 177.095 176.300 -0.097 0.000 1.216 13 D CA 0.356 54.288 54.000 -0.114 0.000 0.808 13 D CB -0.137 40.628 40.800 -0.057 0.000 1.121 13 D HN 1.131 nan 8.370 nan 0.000 0.499 14 G N 1.736 110.470 108.800 -0.110 0.000 2.508 14 G HA2 -0.131 3.829 3.960 -0.000 0.000 0.220 14 G HA3 -0.131 3.829 3.960 -0.000 0.000 0.220 14 G C -0.845 174.000 174.900 -0.091 0.000 1.287 14 G CA -0.004 45.047 45.100 -0.082 0.000 0.916 14 G HN 0.561 nan 8.290 nan 0.000 0.574 15 E N -2.577 117.584 120.200 -0.064 0.000 2.405 15 E HA 0.511 4.861 4.350 -0.000 0.000 0.283 15 E C -1.129 175.440 176.600 -0.052 0.000 1.140 15 E CA -0.916 55.447 56.400 -0.061 0.000 0.904 15 E CB 1.043 30.703 29.700 -0.066 0.000 1.209 15 E HN 1.190 nan 8.360 nan 0.000 0.428 16 V N 0.249 120.128 119.914 -0.059 0.000 3.158 16 V HA 0.392 4.512 4.120 -0.000 0.000 0.315 16 V C -0.464 175.583 176.094 -0.078 0.000 1.148 16 V CA -1.037 61.228 62.300 -0.060 0.000 1.042 16 V CB 1.809 33.599 31.823 -0.056 0.000 1.101 16 V HN 0.706 nan 8.190 nan 0.000 0.448 17 D N 1.732 122.089 120.400 -0.071 0.000 2.351 17 D HA 0.258 4.898 4.640 -0.000 0.000 0.251 17 D C -0.290 175.935 176.300 -0.124 0.000 1.137 17 D CA -0.089 53.864 54.000 -0.079 0.000 0.879 17 D CB 1.669 42.439 40.800 -0.051 0.000 1.181 17 D HN 0.334 nan 8.370 nan 0.000 0.448 18 L N 5.825 126.950 121.223 -0.163 0.000 2.456 18 L HA 0.193 4.533 4.340 -0.000 0.000 0.277 18 L C -2.062 174.715 176.870 -0.155 0.000 1.124 18 L CA -1.080 53.589 54.840 -0.285 0.000 0.880 18 L CB 0.252 42.121 42.059 -0.317 0.000 1.192 18 L HN 0.151 nan 8.230 nan 0.000 0.463 19 P HA -0.030 nan 4.420 nan 0.000 0.267 19 P C -0.155 177.236 177.300 0.152 0.000 1.201 19 P CA -0.055 63.080 63.100 0.060 0.000 0.775 19 P CB 0.651 32.424 31.700 0.123 0.000 0.854 20 D N 1.134 121.589 120.400 0.092 0.000 2.190 20 D HA -0.144 4.496 4.640 -0.000 0.000 0.200 20 D C 1.834 178.188 176.300 0.090 0.000 0.992 20 D CA 1.525 55.571 54.000 0.077 0.000 0.854 20 D CB -0.656 40.167 40.800 0.039 0.000 0.936 20 D HN 0.287 nan 8.370 nan 0.000 0.462 21 V N -0.824 119.138 119.914 0.080 0.000 2.370 21 V HA -0.277 3.843 4.120 -0.000 0.000 0.252 21 V C 2.048 178.091 176.094 -0.085 0.000 1.068 21 V CA 1.432 63.711 62.300 -0.034 0.000 1.061 21 V CB -1.405 30.338 31.823 -0.134 0.000 0.656 21 V HN -0.030 nan 8.190 nan 0.000 0.455 22 F N 1.124 121.038 119.950 -0.060 0.000 2.722 22 F HA 0.115 4.642 4.527 -0.000 0.000 0.298 22 F C 2.194 177.969 175.800 -0.042 0.000 1.175 22 F CA 1.129 59.091 58.000 -0.064 0.000 1.462 22 F CB -0.622 38.316 39.000 -0.102 0.000 1.111 22 F HN 0.296 nan 8.300 nan 0.000 0.592 23 E N -1.126 119.134 120.200 0.101 0.000 2.498 23 E HA 0.065 4.415 4.350 -0.000 0.000 0.203 23 E C 0.373 176.985 176.600 0.020 0.000 1.013 23 E CA -0.033 56.401 56.400 0.057 0.000 0.927 23 E CB 0.308 30.037 29.700 0.048 0.000 1.012 23 E HN 0.062 nan 8.360 nan 0.000 0.482 24 T N 4.312 118.863 114.554 -0.005 0.000 2.888 24 T HA 0.068 4.418 4.350 -0.000 0.000 0.301 24 T C -2.246 172.445 174.700 -0.015 0.000 1.001 24 T CA -1.003 61.085 62.100 -0.021 0.000 1.147 24 T CB 0.603 69.441 68.868 -0.051 0.000 0.931 24 T HN 0.046 nan 8.240 nan 0.000 0.541 25 P HA 0.082 nan 4.420 nan 0.000 0.267 25 P C -0.255 177.040 177.300 -0.009 0.000 1.209 25 P CA -0.266 62.831 63.100 -0.004 0.000 0.763 25 P CB 0.337 32.036 31.700 -0.002 0.000 0.816 26 V N 5.322 125.233 119.914 -0.004 0.000 2.540 26 V HA -0.009 4.111 4.120 -0.000 0.000 0.297 26 V C 1.271 177.362 176.094 -0.004 0.000 1.024 26 V CA 0.716 63.013 62.300 -0.006 0.000 1.105 26 V CB -0.418 31.407 31.823 0.003 0.000 0.938 26 V HN 0.530 nan 8.190 nan 0.000 0.482 27 R N 3.230 123.725 120.500 -0.008 0.000 2.585 27 R HA 0.255 4.595 4.340 -0.000 0.000 0.278 27 R C 1.282 177.579 176.300 -0.005 0.000 1.663 27 R CA 0.415 56.512 56.100 -0.006 0.000 1.592 27 R CB 0.585 30.880 30.300 -0.009 0.000 1.200 27 R HN 0.838 nan 8.270 nan 0.000 0.611 28 S N 0.620 116.319 115.700 -0.001 0.000 2.419 28 S HA -0.229 4.241 4.470 -0.000 0.000 0.235 28 S C 1.428 176.027 174.600 -0.000 0.000 1.019 28 S CA 1.424 59.625 58.200 0.001 0.000 0.982 28 S CB -0.230 62.973 63.200 0.005 0.000 0.789 28 S HN 0.701 nan 8.310 nan 0.000 0.490 29 D N 2.476 122.876 120.400 -0.000 0.000 2.097 29 D HA -0.150 4.490 4.640 -0.000 0.000 0.195 29 D C 2.082 178.380 176.300 -0.002 0.000 0.989 29 D CA 1.070 55.069 54.000 -0.001 0.000 0.827 29 D CB -0.692 40.108 40.800 -0.001 0.000 0.966 29 D HN 0.483 nan 8.370 nan 0.000 0.456 30 L N 0.197 121.418 121.223 -0.004 0.000 2.083 30 L HA -0.091 4.249 4.340 -0.000 0.000 0.209 30 L C 2.886 179.753 176.870 -0.006 0.000 1.083 30 L CA 0.687 55.523 54.840 -0.006 0.000 0.752 30 L CB -0.344 41.710 42.059 -0.008 0.000 0.899 30 L HN 0.003 nan 8.230 nan 0.000 0.433 31 I N -0.109 120.457 120.570 -0.006 0.000 2.142 31 I HA -0.201 3.969 4.170 -0.000 0.000 0.240 31 I C 2.715 178.830 176.117 -0.003 0.000 1.078 31 I CA 1.446 62.742 61.300 -0.007 0.000 1.343 31 I CB -1.024 36.972 38.000 -0.007 0.000 1.046 31 I HN 0.259 nan 8.210 nan 0.000 0.405 32 G N 1.024 109.823 108.800 -0.001 0.000 2.505 32 G HA2 -0.355 3.605 3.960 -0.000 0.000 0.220 32 G HA3 -0.355 3.605 3.960 -0.000 0.000 0.220 32 G C 1.707 176.607 174.900 0.000 0.000 1.145 32 G CA 1.278 46.379 45.100 0.001 0.000 0.761 32 G HN 0.341 nan 8.290 nan 0.000 0.571 33 K N 0.514 120.913 120.400 -0.001 0.000 2.057 33 K HA 0.053 4.373 4.320 -0.000 0.000 0.207 33 K C 2.817 179.416 176.600 -0.001 0.000 1.049 33 K CA 1.306 57.592 56.287 -0.001 0.000 0.931 33 K CB -0.327 32.172 32.500 -0.002 0.000 0.714 33 K HN 0.228 nan 8.250 nan 0.000 0.440 34 A N 0.452 123.271 122.820 -0.002 0.000 1.930 34 A HA -0.085 4.235 4.320 -0.000 0.000 0.217 34 A C 2.171 179.755 177.584 -0.001 0.000 1.175 34 A CA 1.516 53.552 52.037 -0.002 0.000 0.627 34 A CB -0.445 18.552 19.000 -0.005 0.000 0.815 34 A HN 0.182 nan 8.150 nan 0.000 0.443 35 V N -0.392 119.521 119.914 -0.000 0.000 2.548 35 V HA -0.167 3.953 4.120 -0.000 0.000 0.249 35 V C 2.548 178.644 176.094 0.004 0.000 1.055 35 V CA 1.968 64.269 62.300 0.002 0.000 1.065 35 V CB -0.765 31.059 31.823 0.002 0.000 0.681 35 V HN 0.591 nan 8.190 nan 0.000 0.462 36 R N 0.159 120.661 120.500 0.003 0.000 2.081 36 R HA -0.134 4.206 4.340 -0.000 0.000 0.235 36 R C 2.333 178.636 176.300 0.006 0.000 1.131 36 R CA 1.569 57.672 56.100 0.005 0.000 0.960 36 R CB -0.377 29.925 30.300 0.004 0.000 0.856 36 R HN 0.505 nan 8.270 nan 0.000 0.436 37 A N 0.561 123.384 122.820 0.005 0.000 1.873 37 A HA -0.074 4.246 4.320 -0.000 0.000 0.215 37 A C 2.320 179.908 177.584 0.006 0.000 1.186 37 A CA 1.545 53.585 52.037 0.005 0.000 0.616 37 A CB -0.771 18.231 19.000 0.003 0.000 0.823 37 A HN 0.487 nan 8.150 nan 0.000 0.442 38 A N -0.618 122.205 122.820 0.005 0.000 1.908 38 A HA -0.257 4.062 4.320 -0.000 0.000 0.218 38 A C 2.128 179.717 177.584 0.008 0.000 1.181 38 A CA 1.831 53.872 52.037 0.006 0.000 0.627 38 A CB -0.617 18.386 19.000 0.004 0.000 0.818 38 A HN 0.663 nan 8.150 nan 0.000 0.445 39 Q N -1.004 118.801 119.800 0.009 0.000 2.172 39 Q HA -0.000 4.340 4.340 -0.000 0.000 0.200 39 Q C 2.379 178.388 176.000 0.014 0.000 0.964 39 Q CA 1.118 56.927 55.803 0.011 0.000 0.855 39 Q CB -0.293 28.450 28.738 0.010 0.000 0.918 39 Q HN 0.702 nan 8.270 nan 0.000 0.444 40 A N 1.452 124.281 122.820 0.015 0.000 1.897 40 A HA -0.137 4.183 4.320 -0.000 0.000 0.215 40 A C 1.686 179.283 177.584 0.020 0.000 1.181 40 A CA 1.060 53.108 52.037 0.019 0.000 0.620 40 A CB -0.340 18.670 19.000 0.016 0.000 0.821 40 A HN 0.281 nan 8.150 nan 0.000 0.443 41 N N 0.356 119.065 118.700 0.015 0.000 2.443 41 N HA -0.158 4.582 4.740 -0.000 0.000 0.184 41 N C 1.442 176.962 175.510 0.017 0.000 1.037 41 N CA 1.469 54.528 53.050 0.015 0.000 0.896 41 N CB -0.307 38.186 38.487 0.011 0.000 0.959 41 N HN 0.797 nan 8.380 nan 0.000 0.442 42 R N -0.276 120.235 120.500 0.018 0.000 2.362 42 R HA 0.258 4.598 4.340 -0.000 0.000 0.227 42 R C -0.034 176.281 176.300 0.025 0.000 0.905 42 R CA -0.306 55.805 56.100 0.019 0.000 1.067 42 R CB 0.198 30.507 30.300 0.015 0.000 1.078 42 R HN -0.242 nan 8.270 nan 0.000 0.516 43 K N 2.296 122.715 120.400 0.032 0.000 2.298 43 K HA 0.109 4.429 4.320 -0.000 0.000 0.280 43 K C -0.410 176.227 176.600 0.061 0.000 1.032 43 K CA 0.070 56.384 56.287 0.046 0.000 0.958 43 K CB 1.026 33.560 32.500 0.058 0.000 0.978 43 K HN 0.190 nan 8.250 nan 0.000 0.472 44 Q N 1.681 121.526 119.800 0.074 0.000 2.261 44 Q HA 0.147 4.487 4.340 -0.000 0.000 0.252 44 Q C -0.674 175.420 176.000 0.158 0.000 0.915 44 Q CA -0.727 55.129 55.803 0.089 0.000 0.915 44 Q CB 1.021 29.800 28.738 0.068 0.000 1.204 44 Q HN 0.460 nan 8.270 nan 0.000 0.421 45 D N 1.962 122.429 120.400 0.111 0.000 2.455 45 D HA 0.113 4.753 4.640 -0.000 0.000 0.241 45 D C -0.758 175.641 176.300 0.165 0.000 1.138 45 D CA 0.749 54.802 54.000 0.088 0.000 0.877 45 D CB 0.311 41.126 40.800 0.024 0.000 1.187 45 D HN 0.356 nan 8.370 nan 0.000 0.451 46 Y N -0.952 119.350 120.300 0.003 0.000 2.689 46 Y HA 0.751 5.301 4.550 -0.000 0.000 0.333 46 Y C -0.264 175.638 175.900 0.003 0.000 1.190 46 Y CA -1.164 56.938 58.100 0.004 0.000 1.063 46 Y CB 1.459 39.922 38.460 0.004 0.000 1.294 46 Y HN 0.504 nan 8.280 nan 0.000 0.466 47 G N 0.429 109.298 108.800 0.115 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 -1.404 173.535 174.900 0.064 0.000 1.586 47 G CA -0.561 44.538 45.100 -0.001 0.000 0.907 47 G HN 1.228 nan 8.290 nan 0.000 0.655 48 S N 0.557 116.286 115.700 0.049 0.000 2.600 48 S HA 0.476 4.946 4.470 -0.000 0.000 0.265 48 S C 0.223 174.835 174.600 0.021 0.000 1.325 48 S CA -0.302 57.924 58.200 0.044 0.000 1.002 48 S CB 1.530 64.753 63.200 0.038 0.000 0.921 48 S HN 0.769 nan 8.310 nan 0.000 0.554 49 D N 0.935 121.354 120.400 0.031 0.000 2.531 49 D HA -0.025 4.615 4.640 -0.000 0.000 0.239 49 D C 1.194 177.495 176.300 0.002 0.000 1.144 49 D CA 0.153 54.174 54.000 0.035 0.000 0.869 49 D CB 0.557 41.393 40.800 0.059 0.000 1.160 49 D HN 0.570 nan 8.370 nan 0.000 0.484 50 E N 3.224 123.404 120.200 -0.034 0.000 2.130 50 E HA -0.252 4.097 4.350 -0.000 0.000 0.196 50 E C 1.157 177.590 176.600 -0.278 0.000 0.998 50 E CA 1.354 57.649 56.400 -0.174 0.000 0.806 50 E CB -0.192 29.358 29.700 -0.250 0.000 0.738 50 E HN 0.696 nan 8.360 nan 0.000 0.459 51 Y N -0.019 120.279 120.300 -0.003 0.000 2.457 51 Y HA 0.302 4.852 4.550 -0.000 0.000 0.263 51 Y C 0.798 176.695 175.900 -0.004 0.000 1.164 51 Y CA -0.274 57.824 58.100 -0.005 0.000 1.274 51 Y CB 0.472 38.929 38.460 -0.004 0.000 1.097 51 Y HN -0.142 nan 8.280 nan 0.000 0.523 52 A N 0.508 123.391 122.820 0.104 0.000 2.545 52 A HA 0.382 4.702 4.320 -0.000 0.000 0.253 52 A C 1.562 179.176 177.584 0.050 0.000 1.074 52 A CA 1.030 53.108 52.037 0.069 0.000 0.760 52 A CB -0.878 18.148 19.000 0.042 0.000 1.005 52 A HN 0.863 nan 8.150 nan 0.000 0.506 53 G N 1.345 110.176 108.800 0.051 0.000 2.217 53 G HA2 -0.249 3.711 3.960 -0.000 0.000 0.246 53 G HA3 -0.249 3.711 3.960 -0.000 0.000 0.246 53 G C 0.660 175.588 174.900 0.046 0.000 0.990 53 G CA 0.481 45.603 45.100 0.036 0.000 0.627 53 G HN 0.811 nan 8.290 nan 0.000 0.522 54 L N -0.189 121.084 121.223 0.083 0.000 2.554 54 L HA 0.297 4.637 4.340 -0.000 0.000 0.225 54 L C 1.687 178.613 176.870 0.093 0.000 1.104 54 L CA -0.151 54.752 54.840 0.105 0.000 0.866 54 L CB 0.154 42.323 42.059 0.184 0.000 1.047 54 L HN 0.065 nan 8.230 nan 0.000 0.468 55 R N 0.822 121.364 120.500 0.069 0.000 3.641 55 R HA 0.128 4.468 4.340 -0.000 0.000 0.189 55 R C -0.197 176.106 176.300 0.005 0.000 1.706 55 R CA 0.202 56.312 56.100 0.017 0.000 1.311 55 R CB -0.227 30.075 30.300 0.003 0.000 1.330 55 R HN -0.056 nan 8.270 nan 0.000 0.727 56 T N -0.034 114.522 114.554 0.004 0.000 2.977 56 T HA 0.244 4.594 4.350 -0.000 0.000 0.345 56 T C -2.501 172.192 174.700 -0.011 0.000 1.562 56 T CA -1.199 60.898 62.100 -0.004 0.000 1.090 56 T CB 1.568 70.436 68.868 0.001 0.000 1.383 56 T HN 0.199 nan 8.240 nan 0.000 0.484 57 P HA 0.413 nan 4.420 nan 0.000 0.263 57 P C 0.324 177.595 177.300 -0.048 0.000 1.448 57 P CA -0.195 62.886 63.100 -0.032 0.000 0.983 57 P CB -0.258 31.422 31.700 -0.035 0.000 1.481 58 A N 0.863 123.658 122.820 -0.041 0.000 2.587 58 A HA 0.047 4.367 4.320 -0.000 0.000 0.233 58 A C 0.346 177.878 177.584 -0.086 0.000 1.049 58 A CA 0.660 52.662 52.037 -0.059 0.000 0.754 58 A CB -0.044 18.938 19.000 -0.030 0.000 0.977 58 A HN 0.297 nan 8.150 nan 0.000 0.509 59 E N 0.347 120.456 120.200 -0.152 0.000 2.416 59 E HA 0.488 4.838 4.350 -0.000 0.000 0.273 59 E C -0.907 175.548 176.600 -0.241 0.000 0.935 59 E CA -0.769 55.523 56.400 -0.181 0.000 0.784 59 E CB 2.018 31.585 29.700 -0.223 0.000 1.301 59 E HN 0.599 nan 8.360 nan 0.000 0.454 60 S N 0.317 115.909 115.700 -0.180 0.000 2.541 60 S HA 0.265 4.735 4.470 -0.000 0.000 0.283 60 S C 0.103 174.593 174.600 -0.182 0.000 1.196 60 S CA -0.474 57.660 58.200 -0.111 0.000 1.062 60 S CB 0.240 63.425 63.200 -0.025 0.000 1.009 60 S HN 0.474 nan 8.310 nan 0.000 0.502 61 F N 3.617 123.540 119.950 -0.046 0.000 2.558 61 F HA 0.275 4.802 4.527 -0.000 0.000 0.298 61 F C 1.934 177.660 175.800 -0.124 0.000 1.119 61 F CA 0.825 58.790 58.000 -0.059 0.000 1.451 61 F CB -0.599 38.384 39.000 -0.027 0.000 1.091 61 F HN 0.992 nan 8.300 nan 0.000 0.563 62 G N -0.102 108.657 108.800 -0.069 0.000 2.542 62 G HA2 -0.237 3.723 3.960 -0.000 0.000 0.235 62 G HA3 -0.237 3.723 3.960 -0.000 0.000 0.235 62 G C -0.084 174.659 174.900 -0.262 0.000 1.286 62 G CA -0.456 44.372 45.100 -0.452 0.000 0.904 62 G HN 0.203 nan 8.290 nan 0.000 0.577 63 S N 0.273 115.881 115.700 -0.153 0.000 2.603 63 S HA 0.552 5.022 4.470 -0.000 0.000 0.268 63 S C 1.405 176.048 174.600 0.071 0.000 1.317 63 S CA 1.438 59.717 58.200 0.131 0.000 1.012 63 S CB 1.094 64.382 63.200 0.147 0.000 0.926 63 S HN 2.588 nan 8.310 nan 0.000 0.539 64 G N 1.218 110.061 108.800 0.072 0.000 2.380 64 G HA2 -0.181 3.779 3.960 -0.000 0.000 0.197 64 G HA3 -0.181 3.779 3.960 -0.000 0.000 0.197 64 G C 0.345 175.248 174.900 0.005 0.000 1.001 64 G CA -0.021 45.099 45.100 0.033 0.000 0.668 64 G HN 0.734 nan 8.290 nan 0.000 0.483 65 R N 0.276 120.774 120.500 -0.003 0.000 2.659 65 R HA 0.533 4.873 4.340 -0.000 0.000 0.418 65 R C 1.321 177.604 176.300 -0.029 0.000 1.076 65 R CA 0.488 56.560 56.100 -0.046 0.000 1.093 65 R CB 0.273 30.494 30.300 -0.131 0.000 1.400 65 R HN 1.449 nan 8.270 nan 0.000 0.583 66 G N 1.161 109.963 108.800 0.003 0.000 2.225 66 G HA2 -0.342 3.618 3.960 -0.000 0.000 0.267 66 G HA3 -0.342 3.618 3.960 -0.000 0.000 0.267 66 G C -0.350 174.555 174.900 0.009 0.000 1.024 66 G CA 0.571 45.673 45.100 0.005 0.000 0.784 66 G HN 0.530 nan 8.290 nan 0.000 0.507 67 Q N -0.883 118.935 119.800 0.031 0.000 2.387 67 Q HA 0.730 5.070 4.340 -0.000 0.000 0.273 67 Q C 0.327 176.385 176.000 0.097 0.000 1.089 67 Q CA -0.351 55.479 55.803 0.046 0.000 0.824 67 Q CB 1.963 30.719 28.738 0.031 0.000 1.367 67 Q HN 0.720 nan 8.270 nan 0.000 0.443 68 A N 0.873 123.737 122.820 0.073 0.000 2.407 68 A HA 0.131 4.451 4.320 -0.000 0.000 0.248 68 A C -0.729 176.967 177.584 0.186 0.000 1.082 68 A CA -0.104 51.969 52.037 0.060 0.000 0.785 68 A CB -0.072 18.941 19.000 0.021 0.000 1.020 68 A HN 0.813 nan 8.150 nan 0.000 0.489 69 H N 0.996 120.094 119.070 0.047 0.000 3.629 69 H HA 0.290 4.846 4.556 -0.000 0.000 0.245 69 H C -0.713 174.643 175.328 0.047 0.000 1.599 69 H CA -0.422 55.660 56.048 0.056 0.000 1.557 69 H CB -0.374 29.412 29.762 0.039 0.000 1.823 69 H HN 0.273 nan 8.280 nan 0.000 0.614 70 V N 4.174 124.191 119.914 0.172 0.000 2.540 70 V HA 0.202 4.322 4.120 -0.000 0.000 0.302 70 V C -2.090 174.056 176.094 0.086 0.000 1.035 70 V CA -2.395 59.969 62.300 0.106 0.000 0.873 70 V CB 1.959 33.833 31.823 0.085 0.000 0.992 70 V HN 0.464 nan 8.190 nan 0.000 0.428 71 P HA 0.248 nan 4.420 nan 0.000 0.265 71 P C -0.745 176.568 177.300 0.022 0.000 1.193 71 P CA 0.091 63.192 63.100 0.001 0.000 0.765 71 P CB 0.415 32.108 31.700 -0.011 0.000 0.823 72 K N 2.165 122.568 120.400 0.004 0.000 2.477 72 K HA 0.678 4.998 4.320 -0.000 0.000 0.255 72 K C -1.397 175.209 176.600 0.011 0.000 0.952 72 K CA -0.940 55.381 56.287 0.057 0.000 0.826 72 K CB 2.101 34.718 32.500 0.196 0.000 1.331 72 K HN 0.210 nan 8.250 nan 0.000 0.437 73 L N 2.215 123.460 121.223 0.036 0.000 2.438 73 L HA 0.314 4.654 4.340 -0.000 0.000 0.270 73 L C -1.177 175.723 176.870 0.050 0.000 0.972 73 L CA 0.091 54.944 54.840 0.021 0.000 0.831 73 L CB 1.604 43.664 42.059 0.001 0.000 1.273 73 L HN 0.657 nan 8.230 nan 0.000 0.405 74 D N 4.242 124.680 120.400 0.063 0.000 2.708 74 D HA -0.194 4.446 4.640 -0.000 0.000 0.236 74 D C 1.120 177.465 176.300 0.075 0.000 1.146 74 D CA 1.562 55.600 54.000 0.064 0.000 0.662 74 D CB -1.084 39.739 40.800 0.038 0.000 1.059 74 D HN 1.191 nan 8.370 nan 0.000 0.428 75 G N -0.562 108.310 108.800 0.119 0.000 2.189 75 G HA2 -0.409 3.551 3.960 -0.000 0.000 0.267 75 G HA3 -0.409 3.551 3.960 -0.000 0.000 0.267 75 G C 0.433 175.383 174.900 0.083 0.000 0.975 75 G CA 0.694 45.857 45.100 0.106 0.000 0.644 75 G HN 0.556 nan 8.290 nan 0.000 0.537 76 R N 0.632 121.176 120.500 0.073 0.000 2.393 76 R HA 0.682 5.022 4.340 -0.000 0.000 0.310 76 R C 0.682 177.016 176.300 0.057 0.000 0.968 76 R CA 0.243 56.375 56.100 0.054 0.000 0.867 76 R CB 1.140 31.462 30.300 0.037 0.000 1.124 76 R HN 0.518 nan 8.270 nan 0.000 0.450 77 A N 3.577 126.428 122.820 0.053 0.000 2.462 77 A HA 0.405 4.725 4.320 -0.000 0.000 0.243 77 A C -0.097 177.507 177.584 0.033 0.000 1.076 77 A CA 0.243 52.310 52.037 0.049 0.000 0.773 77 A CB 0.435 19.463 19.000 0.046 0.000 1.010 77 A HN 0.801 nan 8.150 nan 0.000 0.493 78 R N -0.625 119.891 120.500 0.026 0.000 2.781 78 R HA 0.586 4.926 4.340 -0.000 0.000 0.268 78 R C 0.856 177.163 176.300 0.013 0.000 1.047 78 R CA -0.279 55.831 56.100 0.018 0.000 0.925 78 R CB 1.049 31.358 30.300 0.015 0.000 1.246 78 R HN 0.964 nan 8.270 nan 0.000 0.456 79 R N -0.548 119.958 120.500 0.011 0.000 1.252 79 R HA -0.229 4.111 4.340 -0.000 0.000 0.031 79 R C 0.066 176.367 176.300 0.001 0.000 0.958 79 R CA 2.025 58.130 56.100 0.009 0.000 1.965 79 R CB -1.904 28.400 30.300 0.007 0.000 0.201 79 R HN 0.422 nan 8.270 nan 0.000 0.724 80 V N -0.491 119.424 119.914 0.002 0.000 2.901 80 V HA 0.100 4.220 4.120 -0.000 0.000 0.307 80 V C -1.533 174.556 176.094 -0.009 0.000 1.084 80 V CA -0.107 62.190 62.300 -0.005 0.000 1.184 80 V CB 0.655 32.480 31.823 0.004 0.000 0.941 80 V HN 0.277 nan 8.190 nan 0.000 0.493 81 P HA -0.154 nan 4.420 nan 0.000 0.219 81 P C 1.518 178.812 177.300 -0.010 0.000 1.146 81 P CA 1.570 64.655 63.100 -0.024 0.000 0.808 81 P CB -0.027 31.645 31.700 -0.046 0.000 0.779 82 Q N -0.883 118.915 119.800 -0.003 0.000 2.403 82 Q HA 0.129 4.469 4.340 -0.000 0.000 0.203 82 Q C 0.371 176.376 176.000 0.008 0.000 0.932 82 Q CA 0.254 56.058 55.803 0.003 0.000 0.945 82 Q CB -0.192 28.549 28.738 0.005 0.000 1.045 82 Q HN 0.032 nan 8.270 nan 0.000 0.511 83 A N 1.211 124.036 122.820 0.008 0.000 2.290 83 A HA 0.502 4.822 4.320 -0.000 0.000 0.310 83 A C -0.111 177.480 177.584 0.011 0.000 1.202 83 A CA -0.628 51.416 52.037 0.013 0.000 0.837 83 A CB 1.125 20.135 19.000 0.016 0.000 1.139 83 A HN 0.123 nan 8.150 nan 0.000 0.509 84 V N 4.343 124.265 119.914 0.013 0.000 2.557 84 V HA 0.085 4.205 4.120 -0.000 0.000 0.301 84 V C 0.577 176.679 176.094 0.013 0.000 1.026 84 V CA 0.606 62.914 62.300 0.012 0.000 1.137 84 V CB 0.135 31.966 31.823 0.013 0.000 0.917 84 V HN 1.043 nan 8.190 nan 0.000 0.484 85 K N 1.223 121.631 120.400 0.012 0.000 3.509 85 K HA -0.134 4.186 4.320 -0.000 0.000 0.302 85 K C 0.540 177.148 176.600 0.013 0.000 1.355 85 K CA 1.115 57.410 56.287 0.014 0.000 0.953 85 K CB -1.929 30.580 32.500 0.015 0.000 1.321 85 K HN 1.020 nan 8.250 nan 0.000 0.461 86 G N 1.261 110.068 108.800 0.010 0.000 2.562 86 G HA2 0.430 4.390 3.960 -0.000 0.000 0.275 86 G HA3 0.430 4.390 3.960 -0.000 0.000 0.275 86 G C 0.264 175.165 174.900 0.002 0.000 1.196 86 G CA -0.298 44.806 45.100 0.007 0.000 0.908 86 G HN 0.330 nan 8.290 nan 0.000 0.524 87 R N -1.030 119.467 120.500 -0.004 0.000 2.784 87 R HA 0.315 4.655 4.340 -0.000 0.000 0.266 87 R C 0.050 176.334 176.300 -0.026 0.000 1.044 87 R CA -0.101 55.990 56.100 -0.014 0.000 1.151 87 R CB 0.363 30.647 30.300 -0.027 0.000 1.037 87 R HN 0.294 nan 8.270 nan 0.000 0.478 88 S N 0.960 116.643 115.700 -0.029 0.000 2.430 88 S HA 0.311 4.781 4.470 -0.000 0.000 0.289 88 S C 1.271 175.827 174.600 -0.074 0.000 1.143 88 S CA -0.026 58.156 58.200 -0.031 0.000 1.067 88 S CB 0.974 64.170 63.200 -0.007 0.000 0.964 88 S HN 0.730 nan 8.310 nan 0.000 0.485 89 A N 4.867 127.622 122.820 -0.110 0.000 1.863 89 A HA -0.145 4.175 4.320 -0.000 0.000 0.218 89 A C 0.910 178.242 177.584 -0.419 0.000 1.233 89 A CA 1.590 53.466 52.037 -0.268 0.000 0.655 89 A CB -0.662 18.188 19.000 -0.250 0.000 0.839 89 A HN 0.929 nan 8.150 nan 0.000 0.454 90 H N -0.559 118.504 119.070 -0.012 0.000 2.423 90 H HA 0.348 4.904 4.556 -0.000 0.000 0.237 90 H C -2.483 172.835 175.328 -0.016 0.000 1.391 90 H CA -1.635 54.402 56.048 -0.018 0.000 1.453 90 H CB 0.104 29.857 29.762 -0.015 0.000 1.484 90 H HN 0.507 nan 8.280 nan 0.000 0.505 91 P HA 0.280 nan 4.420 nan 0.000 0.279 91 P C -2.739 174.565 177.300 0.007 0.000 1.276 91 P CA -1.658 61.462 63.100 0.033 0.000 0.801 91 P CB 0.646 32.352 31.700 0.009 0.000 1.127 92 P HA 0.231 nan 4.420 nan 0.000 0.268 92 P C -0.622 176.580 177.300 -0.163 0.000 1.205 92 P CA 0.299 63.327 63.100 -0.120 0.000 0.771 92 P CB 0.298 31.953 31.700 -0.074 0.000 0.858 93 K N 1.266 121.534 120.400 -0.220 0.000 2.345 93 K HA 0.269 4.589 4.320 -0.000 0.000 0.255 93 K C 1.055 177.538 176.600 -0.196 0.000 0.934 93 K CA -0.537 55.653 56.287 -0.161 0.000 0.801 93 K CB 1.387 33.826 32.500 -0.101 0.000 1.137 93 K HN 0.214 nan 8.250 nan 0.000 0.424 94 T N 1.871 116.343 114.554 -0.136 0.000 2.803 94 T HA -0.139 4.211 4.350 -0.000 0.000 0.269 94 T C 0.878 175.530 174.700 -0.081 0.000 1.052 94 T CA 1.757 63.797 62.100 -0.101 0.000 1.136 94 T CB -0.002 68.840 68.868 -0.044 0.000 0.864 94 T HN 0.538 nan 8.240 nan 0.000 0.467 95 E N 1.036 121.193 120.200 -0.072 0.000 2.409 95 E HA 0.048 4.397 4.350 -0.000 0.000 0.198 95 E C 0.935 177.500 176.600 -0.058 0.000 1.024 95 E CA 0.381 56.749 56.400 -0.054 0.000 0.861 95 E CB -0.069 29.603 29.700 -0.046 0.000 0.788 95 E HN 0.415 nan 8.360 nan 0.000 0.521 96 K N 1.970 122.319 120.400 -0.084 0.000 2.412 96 K HA -0.049 4.271 4.320 -0.000 0.000 0.281 96 K C -0.456 176.110 176.600 -0.057 0.000 1.027 96 K CA -0.187 56.053 56.287 -0.078 0.000 0.989 96 K CB 0.466 32.898 32.500 -0.113 0.000 0.935 96 K HN -0.155 nan 8.250 nan 0.000 0.475 97 D N 4.235 124.612 120.400 -0.038 0.000 2.374 97 D HA 0.061 4.701 4.640 -0.000 0.000 0.240 97 D C 0.034 176.324 176.300 -0.017 0.000 1.229 97 D CA 0.040 54.026 54.000 -0.023 0.000 0.895 97 D CB 0.530 41.320 40.800 -0.017 0.000 1.046 97 D HN 0.494 nan 8.370 nan 0.000 0.498 98 R N 1.583 122.078 120.500 -0.009 0.000 2.356 98 R HA 0.102 4.442 4.340 -0.000 0.000 0.234 98 R C 0.826 177.133 176.300 0.013 0.000 0.929 98 R CA -0.267 55.837 56.100 0.006 0.000 1.084 98 R CB 0.263 30.578 30.300 0.025 0.000 1.105 98 R HN 0.354 nan 8.270 nan 0.000 0.515 99 S N -0.096 115.608 115.700 0.007 0.000 2.693 99 S HA 0.554 5.024 4.470 -0.000 0.000 0.276 99 S C -0.090 174.512 174.600 0.005 0.000 1.192 99 S CA -0.750 57.455 58.200 0.008 0.000 0.994 99 S CB 1.275 64.478 63.200 0.006 0.000 1.012 99 S HN 0.067 nan 8.310 nan 0.000 0.550 100 L N 1.077 122.303 121.223 0.005 0.000 2.408 100 L HA 0.546 4.886 4.340 -0.000 0.000 0.268 100 L C -1.281 175.591 176.870 0.002 0.000 0.986 100 L CA -0.853 53.988 54.840 0.003 0.000 0.820 100 L CB 2.136 44.198 42.059 0.004 0.000 1.303 100 L HN 0.650 nan 8.230 nan 0.000 0.411 101 D N 2.249 122.649 120.400 0.001 0.000 2.277 101 D HA 0.731 5.371 4.640 -0.000 0.000 0.250 101 D C -1.080 175.220 176.300 -0.000 0.000 1.032 101 D CA -0.193 53.807 54.000 0.000 0.000 0.947 101 D CB 2.187 42.987 40.800 -0.001 0.000 1.159 101 D HN 0.083 nan 8.370 nan 0.000 0.460 102 L N 1.703 122.926 121.223 -0.000 0.000 2.526 102 L HA 0.353 4.693 4.340 -0.000 0.000 0.263 102 L C -1.571 175.298 176.870 -0.002 0.000 0.943 102 L CA -0.663 54.177 54.840 -0.001 0.000 0.859 102 L CB 1.787 43.845 42.059 -0.001 0.000 1.313 102 L HN 0.228 nan 8.230 nan 0.000 0.406 103 N N 2.976 121.674 118.700 -0.002 0.000 2.454 103 N HA 0.057 4.797 4.740 -0.000 0.000 0.254 103 N C 0.435 175.944 175.510 -0.003 0.000 1.228 103 N CA -0.089 52.959 53.050 -0.002 0.000 0.900 103 N CB 0.784 39.270 38.487 -0.003 0.000 1.089 103 N HN 0.596 nan 8.380 nan 0.000 0.449 104 D N 2.082 122.480 120.400 -0.002 0.000 2.133 104 D HA -0.163 4.477 4.640 -0.000 0.000 0.195 104 D C 1.279 177.576 176.300 -0.004 0.000 0.997 104 D CA 1.442 55.441 54.000 -0.002 0.000 0.840 104 D CB 0.229 41.028 40.800 -0.001 0.000 0.947 104 D HN 0.520 nan 8.370 nan 0.000 0.452 105 K N 0.582 120.979 120.400 -0.004 0.000 2.063 105 K HA -0.152 4.168 4.320 -0.000 0.000 0.208 105 K C 2.156 178.752 176.600 -0.007 0.000 1.048 105 K CA 0.922 57.206 56.287 -0.005 0.000 0.928 105 K CB -0.060 32.438 32.500 -0.004 0.000 0.713 105 K HN 0.154 nan 8.250 nan 0.000 0.442 106 E N 0.494 120.690 120.200 -0.006 0.000 2.072 106 E HA -0.172 4.178 4.350 -0.000 0.000 0.191 106 E C 2.180 178.775 176.600 -0.008 0.000 0.985 106 E CA 0.865 57.261 56.400 -0.007 0.000 0.801 106 E CB 0.142 29.839 29.700 -0.005 0.000 0.750 106 E HN 0.147 nan 8.360 nan 0.000 0.452 107 R N 0.382 120.878 120.500 -0.007 0.000 2.066 107 R HA -0.162 4.178 4.340 -0.000 0.000 0.232 107 R C 2.270 178.563 176.300 -0.011 0.000 1.131 107 R CA 1.665 57.760 56.100 -0.008 0.000 0.955 107 R CB -0.003 30.294 30.300 -0.005 0.000 0.851 107 R HN 0.222 nan 8.270 nan 0.000 0.432 108 Q N 0.325 120.119 119.800 -0.011 0.000 2.084 108 Q HA -0.194 4.146 4.340 -0.000 0.000 0.202 108 Q C 2.145 178.133 176.000 -0.021 0.000 0.978 108 Q CA 1.449 57.243 55.803 -0.014 0.000 0.844 108 Q CB -0.246 28.485 28.738 -0.011 0.000 0.898 108 Q HN 0.241 nan 8.270 nan 0.000 0.426 109 L N 0.833 122.045 121.223 -0.018 0.000 2.079 109 L HA -0.138 4.202 4.340 -0.000 0.000 0.210 109 L C 2.090 178.944 176.870 -0.027 0.000 1.081 109 L CA 2.151 56.978 54.840 -0.022 0.000 0.752 109 L CB -0.858 41.191 42.059 -0.016 0.000 0.896 109 L HN 0.127 nan 8.230 nan 0.000 0.433 110 A N -1.242 121.564 122.820 -0.022 0.000 1.969 110 A HA -0.079 4.241 4.320 -0.000 0.000 0.218 110 A C 2.237 179.802 177.584 -0.032 0.000 1.169 110 A CA 1.662 53.685 52.037 -0.023 0.000 0.635 110 A CB -0.928 18.062 19.000 -0.016 0.000 0.810 110 A HN 0.316 nan 8.150 nan 0.000 0.445 111 V N 0.013 119.908 119.914 -0.033 0.000 2.307 111 V HA -0.267 3.853 4.120 -0.000 0.000 0.245 111 V C 2.613 178.665 176.094 -0.070 0.000 1.045 111 V CA 2.260 64.535 62.300 -0.041 0.000 1.024 111 V CB -0.829 30.976 31.823 -0.031 0.000 0.651 111 V HN 0.533 nan 8.190 nan 0.000 0.449 112 R N -0.056 120.400 120.500 -0.073 0.000 2.081 112 R HA -0.142 4.198 4.340 -0.000 0.000 0.235 112 R C 2.662 178.887 176.300 -0.125 0.000 1.131 112 R CA 1.637 57.671 56.100 -0.110 0.000 0.960 112 R CB -0.581 29.671 30.300 -0.079 0.000 0.856 112 R HN 0.454 nan 8.270 nan 0.000 0.436 113 S N 0.143 115.795 115.700 -0.080 0.000 2.383 113 S HA -0.058 4.412 4.470 -0.000 0.000 0.227 113 S C 1.991 176.549 174.600 -0.070 0.000 1.026 113 S CA 1.006 59.166 58.200 -0.067 0.000 0.981 113 S CB -0.078 63.099 63.200 -0.039 0.000 0.818 113 S HN 0.439 nan 8.310 nan 0.000 0.472 114 A N 1.285 124.065 122.820 -0.066 0.000 1.930 114 A HA 0.062 4.382 4.320 -0.000 0.000 0.217 114 A C 2.040 179.577 177.584 -0.078 0.000 1.175 114 A CA 1.152 53.157 52.037 -0.052 0.000 0.627 114 A CB -0.735 18.242 19.000 -0.038 0.000 0.815 114 A HN 0.503 nan 8.150 nan 0.000 0.443 115 L N -0.217 120.919 121.223 -0.145 0.000 2.042 115 L HA -0.136 4.204 4.340 -0.000 0.000 0.210 115 L C 2.873 179.520 176.870 -0.371 0.000 1.076 115 L CA 2.004 56.677 54.840 -0.280 0.000 0.749 115 L CB -1.208 40.581 42.059 -0.450 0.000 0.893 115 L HN 0.405 nan 8.230 nan 0.000 0.432 116 A N -0.890 121.759 122.820 -0.285 0.000 1.877 116 A HA -0.140 4.180 4.320 -0.000 0.000 0.216 116 A C 2.407 179.986 177.584 -0.008 0.000 1.186 116 A CA 1.742 53.696 52.037 -0.138 0.000 0.620 116 A CB -1.015 17.935 19.000 -0.083 0.000 0.822 116 A HN 0.451 nan 8.150 nan 0.000 0.443 117 A N -0.767 122.042 122.820 -0.017 0.000 2.139 117 A HA -0.104 4.216 4.320 -0.000 0.000 0.221 117 A C 2.165 179.770 177.584 0.035 0.000 1.159 117 A CA 2.239 54.284 52.037 0.013 0.000 0.662 117 A CB -1.204 17.798 19.000 0.004 0.000 0.796 117 A HN 0.488 nan 8.150 nan 0.000 0.463 118 T N 0.281 114.869 114.554 0.057 0.000 2.746 118 T HA 0.024 4.374 4.350 -0.000 0.000 0.267 118 T C 1.794 176.563 174.700 0.115 0.000 1.039 118 T CA 1.284 63.445 62.100 0.102 0.000 1.142 118 T CB -0.321 68.698 68.868 0.251 0.000 0.866 118 T HN 0.597 nan 8.240 nan 0.000 0.444 119 A N 1.345 124.279 122.820 0.191 0.000 2.268 119 A HA 0.133 4.452 4.320 -0.000 0.000 0.221 119 A C 0.558 178.185 177.584 0.072 0.000 1.287 119 A CA -0.012 52.103 52.037 0.129 0.000 0.902 119 A CB -0.244 18.873 19.000 0.195 0.000 0.877 119 A HN 0.294 nan 8.150 nan 0.000 0.487 120 D N -0.113 120.324 120.400 0.062 0.000 2.420 120 D HA 0.507 5.147 4.640 -0.000 0.000 0.255 120 D C 1.064 177.408 176.300 0.074 0.000 1.185 120 D CA 0.325 54.360 54.000 0.059 0.000 0.904 120 D CB 1.205 42.037 40.800 0.053 0.000 1.102 120 D HN 0.073 nan 8.370 nan 0.000 0.534 121 A N 3.692 126.571 122.820 0.098 0.000 1.997 121 A HA -0.220 4.100 4.320 -0.000 0.000 0.221 121 A C 1.651 179.358 177.584 0.204 0.000 1.172 121 A CA 1.470 53.620 52.037 0.190 0.000 0.645 121 A CB -0.047 19.069 19.000 0.194 0.000 0.813 121 A HN 0.556 nan 8.150 nan 0.000 0.454 122 D N -0.351 120.121 120.400 0.120 0.000 2.123 122 D HA -0.060 4.580 4.640 -0.000 0.000 0.200 122 D C 2.012 178.372 176.300 0.100 0.000 0.976 122 D CA 0.844 54.901 54.000 0.096 0.000 0.831 122 D CB -0.247 40.588 40.800 0.059 0.000 0.974 122 D HN 0.450 nan 8.370 nan 0.000 0.469 123 L N 0.729 122.004 121.223 0.086 0.000 2.017 123 L HA -0.167 4.173 4.340 -0.000 0.000 0.208 123 L C 2.597 179.529 176.870 0.104 0.000 1.073 123 L CA 0.765 55.650 54.840 0.076 0.000 0.745 123 L CB -0.249 41.843 42.059 0.054 0.000 0.894 123 L HN -0.077 nan 8.230 nan 0.000 0.432 124 V N -0.106 119.874 119.914 0.111 0.000 2.392 124 V HA -0.324 3.796 4.120 -0.000 0.000 0.249 124 V C 2.674 178.939 176.094 0.285 0.000 1.059 124 V CA 1.814 64.186 62.300 0.121 0.000 1.051 124 V CB -0.905 30.888 31.823 -0.050 0.000 0.658 124 V HN 0.521 nan 8.190 nan 0.000 0.455 125 A N -0.327 122.687 122.820 0.322 0.000 1.898 125 A HA -0.224 4.096 4.320 -0.000 0.000 0.216 125 A C 2.031 179.715 177.584 0.168 0.000 1.181 125 A CA 1.859 54.068 52.037 0.288 0.000 0.620 125 A CB -0.537 18.549 19.000 0.143 0.000 0.819 125 A HN 0.536 nan 8.150 nan 0.000 0.442 126 D N -0.614 119.861 120.400 0.125 0.000 2.097 126 D HA -0.149 4.491 4.640 -0.000 0.000 0.195 126 D C 2.007 178.354 176.300 0.078 0.000 0.989 126 D CA 1.138 55.186 54.000 0.080 0.000 0.827 126 D CB -0.385 40.452 40.800 0.062 0.000 0.966 126 D HN 0.441 nan 8.370 nan 0.000 0.456 127 R N -0.160 120.405 120.500 0.108 0.000 2.261 127 R HA -0.148 4.192 4.340 -0.000 0.000 0.236 127 R C 1.203 177.519 176.300 0.026 0.000 1.141 127 R CA 1.385 57.540 56.100 0.091 0.000 1.001 127 R CB 0.006 30.407 30.300 0.169 0.000 0.866 127 R HN 0.346 nan 8.270 nan 0.000 0.468 128 G N -1.375 107.459 108.800 0.058 0.000 2.255 128 G HA2 -0.217 3.743 3.960 -0.000 0.000 0.196 128 G HA3 -0.217 3.743 3.960 -0.000 0.000 0.196 128 G C -0.442 174.454 174.900 -0.006 0.000 0.998 128 G CA 0.048 45.140 45.100 -0.013 0.000 0.656 128 G HN 0.501 nan 8.290 nan 0.000 0.490 129 H N 1.650 120.781 119.070 0.102 0.000 2.972 129 H HA 0.447 5.003 4.556 -0.000 0.000 0.343 129 H C 0.088 175.585 175.328 0.281 0.000 1.054 129 H CA 0.648 56.778 56.048 0.137 0.000 1.412 129 H CB 0.641 30.434 29.762 0.051 0.000 1.385 129 H HN 0.092 nan 8.280 nan 0.000 0.600 130 E N 3.668 124.071 120.200 0.337 0.000 2.134 130 E HA 0.290 4.640 4.350 -0.000 0.000 0.278 130 E C -0.844 175.989 176.600 0.389 0.000 0.959 130 E CA -0.460 56.094 56.400 0.257 0.000 0.783 130 E CB 0.810 30.575 29.700 0.108 0.000 1.095 130 E HN 0.543 nan 8.360 nan 0.000 0.399 131 F N -0.723 119.242 119.950 0.025 0.000 2.708 131 F HA 0.356 4.883 4.527 -0.000 0.000 0.309 131 F C -0.966 174.838 175.800 0.008 0.000 1.120 131 F CA -1.022 56.984 58.000 0.011 0.000 0.978 131 F CB 1.335 40.331 39.000 -0.007 0.000 1.283 131 F HN -0.032 nan 8.300 nan 0.000 0.439 132 D N 3.628 124.020 120.400 -0.014 0.000 2.505 132 D HA 0.317 4.957 4.640 -0.000 0.000 0.242 132 D C -0.612 175.694 176.300 0.010 0.000 1.136 132 D CA 0.053 53.999 54.000 -0.090 0.000 0.954 132 D CB 1.174 41.958 40.800 -0.026 0.000 1.002 132 D HN 0.674 nan 8.370 nan 0.000 0.512 133 R N 0.846 121.353 120.500 0.013 0.000 2.716 133 R HA 0.187 4.527 4.340 -0.000 0.000 0.271 133 R C -0.748 175.638 176.300 0.144 0.000 1.028 133 R CA -0.467 55.724 56.100 0.151 0.000 0.883 133 R CB 1.800 32.281 30.300 0.301 0.000 1.250 133 R HN -0.079 nan 8.270 nan 0.000 0.465 134 D N 0.379 120.853 120.400 0.122 0.000 2.766 134 D HA 0.044 4.684 4.640 -0.000 0.000 0.284 134 D C -0.510 175.855 176.300 0.107 0.000 1.050 134 D CA 0.489 54.550 54.000 0.101 0.000 0.945 134 D CB 0.555 41.389 40.800 0.058 0.000 1.272 134 D HN 0.465 nan 8.370 nan 0.000 0.482 135 E N 1.101 121.354 120.200 0.088 0.000 2.354 135 E HA 0.435 4.785 4.350 -0.000 0.000 0.269 135 E C -0.557 176.062 176.600 0.032 0.000 1.036 135 E CA -0.141 56.293 56.400 0.057 0.000 0.876 135 E CB 2.506 32.248 29.700 0.070 0.000 1.009 135 E HN -0.214 nan 8.360 nan 0.000 0.416 136 V N 3.325 123.236 119.914 -0.004 0.000 3.036 136 V HA 0.228 4.348 4.120 -0.000 0.000 0.280 136 V C -2.429 173.635 176.094 -0.050 0.000 1.497 136 V CA -1.641 60.630 62.300 -0.048 0.000 0.982 136 V CB 2.504 34.287 31.823 -0.068 0.000 1.171 136 V HN 0.631 nan 8.190 nan 0.000 0.444 137 P HA 0.126 nan 4.420 nan 0.000 0.271 137 P C -0.572 176.692 177.300 -0.060 0.000 1.238 137 P CA 0.147 63.237 63.100 -0.015 0.000 0.794 137 P CB 0.694 32.486 31.700 0.153 0.000 0.959 138 V N 1.857 121.726 119.914 -0.074 0.000 2.368 138 V HA 0.095 4.215 4.120 -0.000 0.000 0.266 138 V C 0.743 176.803 176.094 -0.056 0.000 1.045 138 V CA -0.366 61.855 62.300 -0.131 0.000 0.899 138 V CB 1.063 32.748 31.823 -0.230 0.000 1.006 138 V HN 0.246 nan 8.190 nan 0.000 0.470 139 V N 6.360 126.266 119.914 -0.012 0.000 2.567 139 V HA 0.572 4.692 4.120 -0.000 0.000 0.289 139 V C 0.043 176.189 176.094 0.086 0.000 1.049 139 V CA -0.152 62.176 62.300 0.048 0.000 0.969 139 V CB 1.979 33.825 31.823 0.037 0.000 0.995 139 V HN 0.616 nan 8.190 nan 0.000 0.471 140 V N 2.741 122.689 119.914 0.058 0.000 3.114 140 V HA 0.485 4.605 4.120 -0.000 0.000 0.308 140 V C -0.013 176.139 176.094 0.097 0.000 1.168 140 V CA -0.687 61.657 62.300 0.072 0.000 1.015 140 V CB 2.789 34.581 31.823 -0.052 0.000 1.050 140 V HN 0.978 nan 8.190 nan 0.000 0.433 141 S N 0.563 116.337 115.700 0.123 0.000 2.579 141 S HA 0.100 4.570 4.470 -0.000 0.000 0.275 141 S C 0.576 175.266 174.600 0.150 0.000 1.345 141 S CA -0.243 58.026 58.200 0.115 0.000 1.031 141 S CB 0.585 63.847 63.200 0.103 0.000 0.892 141 S HN 0.719 nan 8.310 nan 0.000 0.529 142 D N 0.958 121.432 120.400 0.124 0.000 2.354 142 D HA -0.088 4.552 4.640 -0.000 0.000 0.216 142 D C 0.947 177.332 176.300 0.143 0.000 0.970 142 D CA 0.796 54.878 54.000 0.137 0.000 0.905 142 D CB -0.318 40.539 40.800 0.095 0.000 0.903 142 D HN 0.607 nan 8.370 nan 0.000 0.508 143 D N 0.067 120.546 120.400 0.131 0.000 2.218 143 D HA -0.159 4.481 4.640 -0.000 0.000 0.204 143 D C 1.775 178.147 176.300 0.120 0.000 0.976 143 D CA 0.216 54.277 54.000 0.102 0.000 0.853 143 D CB -0.346 40.507 40.800 0.087 0.000 0.939 143 D HN 0.243 nan 8.370 nan 0.000 0.481 144 F N 2.303 122.276 119.950 0.039 0.000 2.115 144 F HA -0.217 4.310 4.527 -0.000 0.000 0.300 144 F C 1.963 177.770 175.800 0.012 0.000 1.092 144 F CA 1.474 59.494 58.000 0.033 0.000 1.245 144 F CB -0.138 38.900 39.000 0.063 0.000 0.995 144 F HN -0.113 nan 8.300 nan 0.000 0.481 145 E N -0.375 119.849 120.200 0.040 0.000 2.501 145 E HA -0.196 4.154 4.350 -0.000 0.000 0.203 145 E C 0.814 177.334 176.600 -0.134 0.000 1.072 145 E CA 0.932 57.290 56.400 -0.070 0.000 0.885 145 E CB -0.254 29.477 29.700 0.051 0.000 0.813 145 E HN 0.588 nan 8.360 nan 0.000 0.556 146 D N -0.243 120.079 120.400 -0.130 0.000 2.433 146 D HA 0.095 4.735 4.640 -0.000 0.000 0.211 146 D C 0.582 176.796 176.300 -0.144 0.000 1.114 146 D CA -0.014 53.922 54.000 -0.106 0.000 0.837 146 D CB 0.684 41.454 40.800 -0.049 0.000 0.984 146 D HN 0.112 nan 8.370 nan 0.000 0.505 147 L N 0.458 121.537 121.223 -0.239 0.000 2.476 147 L HA 0.051 4.391 4.340 -0.000 0.000 0.264 147 L C 1.475 178.223 176.870 -0.203 0.000 1.224 147 L CA -0.116 54.587 54.840 -0.227 0.000 0.821 147 L CB 1.154 43.011 42.059 -0.337 0.000 1.101 147 L HN -0.206 nan 8.230 nan 0.000 0.488 148 V N -1.506 118.318 119.914 -0.149 0.000 3.141 148 V HA 0.097 4.217 4.120 -0.000 0.000 0.225 148 V C 0.192 176.221 176.094 -0.108 0.000 1.352 148 V CA 0.120 62.348 62.300 -0.121 0.000 1.316 148 V CB 0.500 32.273 31.823 -0.084 0.000 1.126 148 V HN 0.560 nan 8.190 nan 0.000 0.493 149 K N 1.428 121.775 120.400 -0.089 0.000 2.276 149 K HA 0.340 4.660 4.320 -0.000 0.000 0.283 149 K C 1.050 177.602 176.600 -0.079 0.000 1.044 149 K CA 0.054 56.299 56.287 -0.070 0.000 0.944 149 K CB 1.257 33.728 32.500 -0.049 0.000 1.012 149 K HN 0.187 nan 8.250 nan 0.000 0.472 150 T N 2.072 116.585 114.554 -0.069 0.000 2.746 150 T HA -0.140 4.210 4.350 -0.000 0.000 0.267 150 T C 1.615 176.296 174.700 -0.032 0.000 1.039 150 T CA 1.196 63.258 62.100 -0.063 0.000 1.142 150 T CB 0.090 68.932 68.868 -0.044 0.000 0.866 150 T HN 0.448 nan 8.240 nan 0.000 0.444 151 Q N 0.903 120.689 119.800 -0.023 0.000 2.197 151 Q HA -0.177 4.163 4.340 -0.000 0.000 0.207 151 Q C 2.216 178.207 176.000 -0.015 0.000 0.984 151 Q CA 1.315 57.109 55.803 -0.014 0.000 0.869 151 Q CB -0.256 28.472 28.738 -0.017 0.000 0.906 151 Q HN 0.681 nan 8.270 nan 0.000 0.426 152 E N -0.146 120.041 120.200 -0.022 0.000 2.047 152 E HA -0.122 4.228 4.350 -0.000 0.000 0.191 152 E C 2.126 178.734 176.600 0.015 0.000 0.987 152 E CA 1.163 57.555 56.400 -0.012 0.000 0.799 152 E CB 0.086 29.767 29.700 -0.030 0.000 0.752 152 E HN 0.113 nan 8.360 nan 0.000 0.449 153 V N 1.114 121.033 119.914 0.009 0.000 2.594 153 V HA -0.215 3.905 4.120 -0.000 0.000 0.253 153 V C 2.305 178.465 176.094 0.111 0.000 1.069 153 V CA 1.074 63.421 62.300 0.078 0.000 1.082 153 V CB -0.388 31.442 31.823 0.012 0.000 0.680 153 V HN 0.118 nan 8.190 nan 0.000 0.469 154 V N -0.142 119.810 119.914 0.064 0.000 2.261 154 V HA -0.257 3.863 4.120 -0.000 0.000 0.246 154 V C 2.578 178.655 176.094 -0.028 0.000 1.047 154 V CA 2.431 64.757 62.300 0.043 0.000 1.015 154 V CB -0.799 31.011 31.823 -0.022 0.000 0.642 154 V HN 0.561 nan 8.190 nan 0.000 0.446 155 S N 0.150 115.833 115.700 -0.028 0.000 2.365 155 S HA -0.234 4.236 4.470 -0.000 0.000 0.225 155 S C 1.921 176.533 174.600 0.020 0.000 1.039 155 S CA 2.028 60.213 58.200 -0.026 0.000 1.033 155 S CB -0.565 62.630 63.200 -0.009 0.000 0.887 155 S HN 0.457 nan 8.310 nan 0.000 0.447 156 L N 1.883 123.145 121.223 0.065 0.000 2.013 156 L HA -0.074 4.266 4.340 -0.000 0.000 0.212 156 L C 1.940 178.866 176.870 0.092 0.000 1.073 156 L CA 1.714 56.613 54.840 0.097 0.000 0.753 156 L CB -0.723 41.431 42.059 0.158 0.000 0.890 156 L HN 0.309 nan 8.230 nan 0.000 0.432 157 L N -0.819 120.479 121.223 0.125 0.000 2.141 157 L HA -0.167 4.173 4.340 -0.000 0.000 0.209 157 L C 2.477 179.418 176.870 0.119 0.000 1.094 157 L CA 1.287 56.215 54.840 0.147 0.000 0.763 157 L CB -0.570 41.648 42.059 0.264 0.000 0.908 157 L HN 0.377 nan 8.230 nan 0.000 0.437 158 E N 0.253 120.488 120.200 0.058 0.000 2.204 158 E HA -0.130 4.220 4.350 -0.000 0.000 0.194 158 E C 1.992 178.614 176.600 0.037 0.000 0.989 158 E CA 0.921 57.336 56.400 0.025 0.000 0.824 158 E CB -0.059 29.584 29.700 -0.096 0.000 0.756 158 E HN 0.461 nan 8.360 nan 0.000 0.477 159 A N 0.422 123.264 122.820 0.037 0.000 2.238 159 A HA 0.090 4.410 4.320 -0.000 0.000 0.208 159 A C 1.625 179.232 177.584 0.038 0.000 1.177 159 A CA 0.321 52.384 52.037 0.044 0.000 0.804 159 A CB 0.027 19.060 19.000 0.055 0.000 0.823 159 A HN 0.125 nan 8.150 nan 0.000 0.482 160 L N -1.165 120.069 121.223 0.018 0.000 2.858 160 L HA 0.164 4.504 4.340 -0.000 0.000 0.251 160 L C -0.353 176.519 176.870 0.003 0.000 1.149 160 L CA -0.103 54.710 54.840 -0.045 0.000 0.955 160 L CB 0.152 42.141 42.059 -0.118 0.000 1.289 160 L HN 0.244 nan 8.230 nan 0.000 0.542 161 D N -0.293 120.139 120.400 0.054 0.000 2.911 161 D HA -0.169 4.471 4.640 -0.000 0.000 0.227 161 D C 0.967 177.344 176.300 0.128 0.000 1.164 161 D CA 0.706 54.756 54.000 0.084 0.000 0.782 161 D CB -1.255 39.585 40.800 0.067 0.000 1.094 161 D HN 0.165 nan 8.370 nan 0.000 0.425 162 V N -0.681 119.306 119.914 0.122 0.000 3.645 162 V HA -0.042 4.078 4.120 -0.000 0.000 0.275 162 V C 1.864 178.040 176.094 0.136 0.000 1.356 162 V CA 0.604 62.977 62.300 0.122 0.000 1.051 162 V CB 0.277 32.106 31.823 0.011 0.000 0.828 162 V HN 0.282 nan 8.190 nan 0.000 0.441 163 H N 1.494 120.608 119.070 0.072 0.000 2.489 163 H HA -0.090 4.466 4.556 -0.000 0.000 0.295 163 H C 2.090 177.466 175.328 0.079 0.000 1.082 163 H CA 1.525 57.620 56.048 0.078 0.000 1.295 163 H CB 0.132 29.935 29.762 0.068 0.000 1.380 163 H HN 0.400 nan 8.280 nan 0.000 0.548 164 A N 0.277 123.143 122.820 0.077 0.000 1.917 164 A HA -0.259 4.061 4.320 -0.000 0.000 0.219 164 A C 2.219 179.796 177.584 -0.013 0.000 1.182 164 A CA 2.033 54.090 52.037 0.034 0.000 0.633 164 A CB -0.757 18.292 19.000 0.082 0.000 0.819 164 A HN 0.617 nan 8.150 nan 0.000 0.448 165 D N -0.171 120.249 120.400 0.034 0.000 2.123 165 D HA -0.137 4.503 4.640 -0.000 0.000 0.196 165 D C 1.669 177.951 176.300 -0.030 0.000 0.992 165 D CA 1.409 55.439 54.000 0.049 0.000 0.833 165 D CB -0.242 40.628 40.800 0.117 0.000 0.954 165 D HN 0.502 nan 8.370 nan 0.000 0.455 166 I N 0.337 120.835 120.570 -0.120 0.000 2.493 166 I HA -0.184 3.986 4.170 -0.000 0.000 0.254 166 I C 1.460 177.475 176.117 -0.171 0.000 1.160 166 I CA 0.818 62.026 61.300 -0.153 0.000 1.445 166 I CB -0.192 37.667 38.000 -0.235 0.000 1.086 166 I HN 0.026 nan 8.210 nan 0.000 0.433 167 D N 0.489 120.765 120.400 -0.207 0.000 2.224 167 D HA -0.138 4.502 4.640 -0.000 0.000 0.205 167 D C 2.192 178.464 176.300 -0.047 0.000 0.965 167 D CA 0.741 54.678 54.000 -0.105 0.000 0.852 167 D CB -0.133 40.630 40.800 -0.062 0.000 0.947 167 D HN 0.259 nan 8.370 nan 0.000 0.494 168 R N 0.641 121.116 120.500 -0.041 0.000 2.075 168 R HA -0.014 4.326 4.340 -0.000 0.000 0.232 168 R C 1.730 178.014 176.300 -0.026 0.000 1.126 168 R CA 1.269 57.355 56.100 -0.024 0.000 0.963 168 R CB -0.013 30.274 30.300 -0.020 0.000 0.858 168 R HN 0.025 nan 8.270 nan 0.000 0.435 169 A N 0.160 122.963 122.820 -0.029 0.000 2.238 169 A HA -0.051 4.269 4.320 -0.000 0.000 0.208 169 A C 0.542 178.118 177.584 -0.013 0.000 1.177 169 A CA 0.450 52.476 52.037 -0.019 0.000 0.804 169 A CB -0.126 18.867 19.000 -0.011 0.000 0.823 169 A HN 0.403 nan 8.150 nan 0.000 0.482 170 D N 0.760 121.149 120.400 -0.017 0.000 2.994 170 D HA 0.227 4.867 4.640 -0.000 0.000 0.240 170 D C -0.475 175.822 176.300 -0.004 0.000 1.195 170 D CA 0.214 54.208 54.000 -0.010 0.000 0.957 170 D CB -0.275 40.520 40.800 -0.009 0.000 1.105 170 D HN 0.439 nan 8.370 nan 0.000 0.477 171 E N 0.379 120.579 120.200 -0.000 0.000 2.428 171 E HA 0.130 4.480 4.350 -0.000 0.000 0.307 171 E C -0.758 175.857 176.600 0.025 0.000 0.902 171 E CA -0.668 55.739 56.400 0.012 0.000 0.799 171 E CB 1.284 30.992 29.700 0.012 0.000 1.351 171 E HN 0.267 nan 8.360 nan 0.000 0.392 172 T N 0.150 114.729 114.554 0.041 0.000 2.904 172 T HA 0.376 4.726 4.350 -0.000 0.000 0.290 172 T C 0.028 174.811 174.700 0.138 0.000 1.018 172 T CA -0.749 61.408 62.100 0.094 0.000 1.075 172 T CB 1.722 70.651 68.868 0.101 0.000 0.986 172 T HN 0.282 nan 8.240 nan 0.000 0.523 173 K N 2.232 122.719 120.400 0.145 0.000 2.244 173 K HA 0.463 4.783 4.320 -0.000 0.000 0.260 173 K C -0.889 175.754 176.600 0.072 0.000 0.951 173 K CA -0.891 55.449 56.287 0.089 0.000 0.826 173 K CB 1.006 33.533 32.500 0.044 0.000 1.108 173 K HN 0.695 nan 8.250 nan 0.000 0.433 174 I N 5.449 126.014 120.570 -0.009 0.000 2.287 174 I HA 0.117 4.287 4.170 -0.000 0.000 0.290 174 I C 0.031 176.079 176.117 -0.114 0.000 1.069 174 I CA -0.556 60.644 61.300 -0.167 0.000 1.237 174 I CB 0.837 38.725 38.000 -0.186 0.000 1.418 174 I HN 0.506 nan 8.210 nan 0.000 0.481 175 K N 4.494 124.827 120.400 -0.112 0.000 2.485 175 K HA 0.247 4.566 4.320 -0.000 0.000 0.277 175 K C 0.322 176.879 176.600 -0.071 0.000 0.990 175 K CA -0.243 56.001 56.287 -0.072 0.000 0.994 175 K CB 0.544 33.008 32.500 -0.060 0.000 0.906 175 K HN 0.660 nan 8.250 nan 0.000 0.488 176 A N 1.933 124.724 122.820 -0.048 0.000 2.354 176 A HA 0.628 4.948 4.320 -0.000 0.000 0.269 176 A C 0.519 178.079 177.584 -0.041 0.000 1.109 176 A CA 0.458 52.469 52.037 -0.042 0.000 0.800 176 A CB 0.228 19.210 19.000 -0.029 0.000 1.045 176 A HN 0.831 nan 8.150 nan 0.000 0.489 177 G N 0.533 109.309 108.800 -0.040 0.000 2.555 177 G HA2 -0.089 3.871 3.960 -0.000 0.000 0.686 177 G HA3 -0.089 3.871 3.960 -0.000 0.000 0.686 177 G C 0.038 174.912 174.900 -0.042 0.000 1.275 177 G CA -0.020 45.058 45.100 -0.036 0.000 0.871 177 G HN 0.768 nan 8.290 nan 0.000 0.603 178 Q N 0.011 119.789 119.800 -0.037 0.000 2.515 178 Q HA 0.095 4.435 4.340 -0.000 0.000 0.212 178 Q C 2.540 178.514 176.000 -0.043 0.000 0.970 178 Q CA 0.913 56.693 55.803 -0.039 0.000 0.941 178 Q CB -0.080 28.638 28.738 -0.033 0.000 0.998 178 Q HN 0.959 nan 8.270 nan 0.000 0.518 179 G N 0.818 109.591 108.800 -0.045 0.000 2.469 179 G HA2 -0.365 3.595 3.960 -0.000 0.000 0.220 179 G HA3 -0.365 3.595 3.960 -0.000 0.000 0.220 179 G C 1.381 176.253 174.900 -0.046 0.000 1.136 179 G CA 1.149 46.223 45.100 -0.043 0.000 0.759 179 G HN 0.425 nan 8.290 nan 0.000 0.562 180 S N 1.266 116.930 115.700 -0.061 0.000 2.381 180 S HA -0.157 4.313 4.470 -0.000 0.000 0.230 180 S C 2.567 177.137 174.600 -0.049 0.000 1.052 180 S CA 2.055 60.211 58.200 -0.074 0.000 1.068 180 S CB -0.585 62.561 63.200 -0.091 0.000 0.918 180 S HN 0.769 nan 8.310 nan 0.000 0.448 181 A N 0.660 123.456 122.820 -0.041 0.000 2.248 181 A HA 0.113 4.433 4.320 -0.000 0.000 0.210 181 A C 1.924 179.493 177.584 -0.024 0.000 1.174 181 A CA 0.727 52.746 52.037 -0.030 0.000 0.750 181 A CB -0.316 18.667 19.000 -0.028 0.000 0.780 181 A HN 0.693 nan 8.150 nan 0.000 0.478 182 R N -1.737 118.747 120.500 -0.027 0.000 2.577 182 R HA 0.312 4.652 4.340 -0.000 0.000 0.344 182 R C 0.932 177.225 176.300 -0.012 0.000 1.037 182 R CA 0.401 56.487 56.100 -0.022 0.000 1.102 182 R CB 0.322 30.602 30.300 -0.033 0.000 1.313 182 R HN 0.554 nan 8.270 nan 0.000 0.561 183 G N 2.101 110.897 108.800 -0.007 0.000 2.141 183 G HA2 -0.309 3.651 3.960 -0.000 0.000 0.242 183 G HA3 -0.309 3.651 3.960 -0.000 0.000 0.242 183 G C 0.443 175.356 174.900 0.021 0.000 0.982 183 G CA -0.207 44.900 45.100 0.012 0.000 0.662 183 G HN 0.332 nan 8.290 nan 0.000 0.527 184 R N -0.044 120.456 120.500 -0.001 0.000 2.791 184 R HA 0.311 4.651 4.340 -0.000 0.000 0.357 184 R C 1.793 178.078 176.300 -0.024 0.000 1.173 184 R CA 0.117 56.219 56.100 0.004 0.000 1.060 184 R CB 0.327 30.621 30.300 -0.009 0.000 1.406 184 R HN 0.369 nan 8.270 nan 0.000 0.580 185 K N 0.567 120.935 120.400 -0.053 0.000 2.032 185 K HA -0.124 4.196 4.320 -0.000 0.000 0.209 185 K C -0.136 176.281 176.600 -0.305 0.000 1.048 185 K CA 1.494 57.649 56.287 -0.220 0.000 0.927 185 K CB 0.105 32.400 32.500 -0.342 0.000 0.712 185 K HN 0.086 nan 8.250 nan 0.000 0.441 186 Y N -0.401 119.895 120.300 -0.006 0.000 2.488 186 Y HA 0.345 4.895 4.550 -0.000 0.000 0.325 186 Y C 0.035 175.932 175.900 -0.006 0.000 1.204 186 Y CA -0.838 57.258 58.100 -0.006 0.000 1.229 186 Y CB 1.376 39.834 38.460 -0.004 0.000 1.274 186 Y HN 0.074 nan 8.280 nan 0.000 0.493 187 R N 0.948 121.562 120.500 0.190 0.000 2.664 187 R HA 0.675 5.015 4.340 -0.000 0.000 0.266 187 R C -1.967 174.381 176.300 0.081 0.000 1.046 187 R CA -0.995 55.163 56.100 0.096 0.000 0.885 187 R CB 1.629 31.959 30.300 0.050 0.000 1.254 187 R HN 0.838 nan 8.270 nan 0.000 0.465 188 R N 1.490 122.017 120.500 0.046 0.000 2.710 188 R HA 0.637 4.977 4.340 -0.000 0.000 0.270 188 R C -2.739 173.566 176.300 0.007 0.000 1.021 188 R CA -1.999 54.117 56.100 0.027 0.000 0.889 188 R CB 1.507 31.820 30.300 0.021 0.000 1.243 188 R HN 0.523 nan 8.270 nan 0.000 0.464 189 P HA 0.105 nan 4.420 nan 0.000 0.269 189 P C -0.938 176.345 177.300 -0.028 0.000 1.209 189 P CA -0.169 62.912 63.100 -0.032 0.000 0.776 189 P CB 0.738 32.409 31.700 -0.049 0.000 0.876 190 A N 1.945 124.739 122.820 -0.043 0.000 2.328 190 A HA 0.509 4.829 4.320 -0.000 0.000 0.284 190 A C 0.861 178.446 177.584 0.002 0.000 1.160 190 A CA 0.080 52.114 52.037 -0.006 0.000 0.818 190 A CB -0.031 18.976 19.000 0.011 0.000 1.087 190 A HN 0.600 nan 8.150 nan 0.000 0.504 191 S N 3.006 118.744 115.700 0.063 0.000 3.884 191 S HA 0.621 5.091 4.470 -0.000 0.000 0.212 191 S C 0.283 174.957 174.600 0.123 0.000 1.037 191 S CA -0.492 57.778 58.200 0.116 0.000 1.611 191 S CB -0.532 62.707 63.200 0.065 0.000 0.898 191 S HN 0.559 nan 8.310 nan 0.000 0.672 192 I N 1.967 122.532 120.570 -0.007 0.000 2.634 192 I HA 0.290 4.460 4.170 -0.000 0.000 0.284 192 I C -0.487 175.460 176.117 -0.283 0.000 1.124 192 I CA -0.418 60.727 61.300 -0.258 0.000 1.417 192 I CB 0.740 38.458 38.000 -0.471 0.000 1.396 192 I HN 0.419 nan 8.210 nan 0.000 0.571 193 L N 7.402 128.384 121.223 -0.402 0.000 2.296 193 L HA 0.507 4.847 4.340 -0.000 0.000 0.286 193 L C -1.296 175.284 176.870 -0.483 0.000 1.023 193 L CA 0.183 54.855 54.840 -0.281 0.000 0.812 193 L CB 0.703 42.623 42.059 -0.231 0.000 1.223 193 L HN 0.237 nan 8.230 nan 0.000 0.421 194 F N 5.215 125.088 119.950 -0.129 0.000 2.361 194 F HA 0.522 5.049 4.527 -0.000 0.000 0.364 194 F C -0.095 175.620 175.800 -0.142 0.000 1.117 194 F CA -0.696 57.222 58.000 -0.136 0.000 1.071 194 F CB 1.571 40.590 39.000 0.031 0.000 1.188 194 F HN 0.147 nan 8.300 nan 0.000 0.464 195 V N 2.910 122.732 119.914 -0.153 0.000 2.427 195 V HA 0.605 4.725 4.120 -0.000 0.000 0.286 195 V C 0.192 176.299 176.094 0.021 0.000 1.034 195 V CA -0.573 61.646 62.300 -0.135 0.000 0.893 195 V CB 1.304 32.893 31.823 -0.391 0.000 0.982 195 V HN 0.887 nan 8.190 nan 0.000 0.452 196 T N 0.681 115.294 114.554 0.098 0.000 2.678 196 T HA 0.471 4.821 4.350 -0.000 0.000 0.260 196 T C 0.696 175.466 174.700 0.116 0.000 0.932 196 T CA 0.138 62.329 62.100 0.152 0.000 1.043 196 T CB 1.839 70.821 68.868 0.191 0.000 1.413 196 T HN 0.416 nan 8.240 nan 0.000 0.568 197 S N -1.425 114.341 115.700 0.110 0.000 2.670 197 S HA 0.162 4.632 4.470 -0.000 0.000 0.241 197 S C 0.924 175.563 174.600 0.065 0.000 1.077 197 S CA 0.085 58.338 58.200 0.088 0.000 0.899 197 S CB -0.168 63.086 63.200 0.090 0.000 0.835 197 S HN 0.653 nan 8.310 nan 0.000 0.481 198 D N 1.068 121.503 120.400 0.059 0.000 2.269 198 D HA 0.201 4.841 4.640 -0.000 0.000 0.220 198 D C 0.060 176.379 176.300 0.032 0.000 0.962 198 D CA 0.806 54.830 54.000 0.040 0.000 0.884 198 D CB 0.440 41.259 40.800 0.032 0.000 1.023 198 D HN 0.519 nan 8.370 nan 0.000 0.484 199 E N 0.012 120.232 120.200 0.033 0.000 2.390 199 E HA 0.352 4.702 4.350 -0.000 0.000 0.280 199 E C -2.822 173.795 176.600 0.029 0.000 0.992 199 E CA -1.836 54.577 56.400 0.022 0.000 0.790 199 E CB 2.413 32.116 29.700 0.004 0.000 1.248 199 E HN -0.210 nan 8.360 nan 0.000 0.447 200 P HA -0.050 nan 4.420 nan 0.000 0.267 200 P C -0.426 176.876 177.300 0.002 0.000 1.200 200 P CA -0.072 63.049 63.100 0.034 0.000 0.772 200 P CB 0.554 32.268 31.700 0.024 0.000 0.855 201 S N 1.834 117.540 115.700 0.009 0.000 2.465 201 S HA 0.020 4.490 4.470 -0.000 0.000 0.307 201 S C 1.067 175.587 174.600 -0.133 0.000 1.187 201 S CA -0.047 58.088 58.200 -0.109 0.000 1.141 201 S CB -0.882 62.225 63.200 -0.154 0.000 1.108 201 S HN 0.387 nan 8.310 nan 0.000 0.525 202 T N 4.916 119.392 114.554 -0.129 0.000 2.915 202 T HA -0.036 4.314 4.350 -0.000 0.000 0.269 202 T C 2.057 176.675 174.700 -0.137 0.000 1.071 202 T CA 1.137 63.173 62.100 -0.106 0.000 1.132 202 T CB -0.268 68.548 68.868 -0.088 0.000 0.878 202 T HN 0.741 nan 8.240 nan 0.000 0.479 203 A N 1.302 124.000 122.820 -0.204 0.000 1.897 203 A HA 0.398 4.718 4.320 -0.000 0.000 0.215 203 A C 2.515 179.965 177.584 -0.224 0.000 1.181 203 A CA 1.365 53.272 52.037 -0.217 0.000 0.620 203 A CB -0.768 18.058 19.000 -0.291 0.000 0.821 203 A HN 0.507 nan 8.150 nan 0.000 0.443 204 A N 0.236 122.865 122.820 -0.317 0.000 2.095 204 A HA 0.077 4.397 4.320 -0.000 0.000 0.212 204 A C 2.078 179.522 177.584 -0.233 0.000 1.162 204 A CA 0.845 52.642 52.037 -0.400 0.000 0.753 204 A CB -0.415 17.978 19.000 -1.011 0.000 0.840 204 A HN 0.647 nan 8.150 nan 0.000 0.468 205 R N 0.307 120.719 120.500 -0.146 0.000 2.119 205 R HA -0.214 4.126 4.340 -0.000 0.000 0.246 205 R C 1.365 177.655 176.300 -0.016 0.000 1.146 205 R CA 2.132 58.206 56.100 -0.044 0.000 0.962 205 R CB -0.740 29.540 30.300 -0.032 0.000 0.863 205 R HN 0.363 nan 8.270 nan 0.000 0.442 206 N N 0.341 119.021 118.700 -0.033 0.000 2.521 206 N HA 0.066 4.806 4.740 -0.000 0.000 0.188 206 N C -0.249 175.264 175.510 0.004 0.000 1.146 206 N CA 0.067 53.108 53.050 -0.015 0.000 0.893 206 N CB 0.016 38.489 38.487 -0.023 0.000 0.975 206 N HN 0.205 nan 8.380 nan 0.000 0.451 207 L N 1.030 122.265 121.223 0.019 0.000 2.453 207 L HA 0.143 4.483 4.340 -0.000 0.000 0.272 207 L C 0.605 177.510 176.870 0.058 0.000 1.182 207 L CA -0.752 54.122 54.840 0.057 0.000 0.858 207 L CB 0.383 42.509 42.059 0.112 0.000 1.120 207 L HN 0.100 nan 8.230 nan 0.000 0.474 208 A N 3.265 126.108 122.820 0.039 0.000 2.563 208 A HA 0.305 4.625 4.320 -0.000 0.000 0.256 208 A C 1.388 178.992 177.584 0.032 0.000 1.056 208 A CA 0.685 52.734 52.037 0.021 0.000 0.775 208 A CB -0.645 18.357 19.000 0.003 0.000 0.973 208 A HN 1.184 nan 8.150 nan 0.000 0.516 209 G N 1.301 110.119 108.800 0.030 0.000 2.220 209 G HA2 0.062 4.022 3.960 -0.000 0.000 0.269 209 G HA3 0.062 4.022 3.960 -0.000 0.000 0.269 209 G C 0.697 175.636 174.900 0.064 0.000 0.977 209 G CA 0.778 45.900 45.100 0.036 0.000 0.634 209 G HN 2.259 nan 8.290 nan 0.000 0.539 210 A N -0.240 122.641 122.820 0.101 0.000 2.386 210 A HA 0.587 4.907 4.320 -0.000 0.000 0.248 210 A C 0.041 177.708 177.584 0.138 0.000 1.082 210 A CA 0.416 52.554 52.037 0.169 0.000 0.789 210 A CB 0.478 19.666 19.000 0.314 0.000 1.025 210 A HN 0.271 nan 8.150 nan 0.000 0.490 211 D N -0.348 120.145 120.400 0.155 0.000 2.671 211 D HA 0.498 5.138 4.640 -0.000 0.000 0.232 211 D C -0.917 175.484 176.300 0.167 0.000 1.114 211 D CA -0.024 54.042 54.000 0.110 0.000 0.858 211 D CB 2.082 42.913 40.800 0.051 0.000 1.544 211 D HN 0.557 nan 8.370 nan 0.000 0.471 212 V N -1.505 118.482 119.914 0.122 0.000 2.604 212 V HA 1.010 5.130 4.120 -0.000 0.000 0.305 212 V C -0.565 175.571 176.094 0.069 0.000 1.043 212 V CA -0.551 61.831 62.300 0.136 0.000 0.888 212 V CB 1.241 33.124 31.823 0.100 0.000 0.995 212 V HN 0.729 nan 8.190 nan 0.000 0.429 213 A N 2.784 125.637 122.820 0.055 0.000 2.583 213 A HA 0.932 5.252 4.320 -0.000 0.000 0.289 213 A C -0.359 177.240 177.584 0.026 0.000 1.151 213 A CA -0.658 51.392 52.037 0.021 0.000 0.695 213 A CB 1.914 20.906 19.000 -0.015 0.000 1.290 213 A HN 0.930 nan 8.150 nan 0.000 0.419 214 T N 0.452 115.020 114.554 0.023 0.000 2.863 214 T HA 0.535 4.885 4.350 -0.000 0.000 0.285 214 T C 1.360 176.084 174.700 0.039 0.000 1.009 214 T CA 0.358 62.481 62.100 0.038 0.000 0.989 214 T CB 1.548 70.439 68.868 0.039 0.000 1.004 214 T HN 1.357 nan 8.240 nan 0.000 0.455 215 A N 2.463 125.321 122.820 0.065 0.000 1.927 215 A HA -0.139 4.181 4.320 -0.000 0.000 0.220 215 A C 2.417 180.042 177.584 0.068 0.000 1.185 215 A CA 2.631 54.722 52.037 0.091 0.000 0.639 215 A CB -1.046 18.032 19.000 0.130 0.000 0.820 215 A HN 0.920 nan 8.150 nan 0.000 0.451 216 S N 0.186 115.918 115.700 0.053 0.000 2.423 216 S HA -0.150 4.320 4.470 -0.000 0.000 0.231 216 S C 1.273 175.890 174.600 0.030 0.000 1.014 216 S CA 1.374 59.598 58.200 0.040 0.000 0.965 216 S CB -0.316 62.905 63.200 0.035 0.000 0.785 216 S HN 0.865 nan 8.310 nan 0.000 0.495 217 E N 0.070 120.286 120.200 0.027 0.000 2.759 217 E HA 0.383 4.733 4.350 -0.000 0.000 0.220 217 E C -0.012 176.595 176.600 0.013 0.000 0.974 217 E CA -0.443 55.968 56.400 0.018 0.000 1.148 217 E CB 0.267 29.977 29.700 0.016 0.000 1.059 217 E HN 0.233 nan 8.360 nan 0.000 0.493 218 V N 2.809 122.731 119.914 0.013 0.000 2.694 218 V HA 0.047 4.167 4.120 -0.000 0.000 0.306 218 V C -0.447 175.645 176.094 -0.002 0.000 1.054 218 V CA 0.404 62.703 62.300 -0.002 0.000 1.161 218 V CB 0.156 31.971 31.823 -0.013 0.000 0.916 218 V HN 0.595 nan 8.190 nan 0.000 0.490 219 N N 3.015 121.710 118.700 -0.008 0.000 2.890 219 N HA 0.434 5.174 4.740 -0.000 0.000 0.317 219 N C 0.564 176.066 175.510 -0.013 0.000 1.355 219 N CA -0.093 52.952 53.050 -0.008 0.000 0.803 219 N CB 0.895 39.380 38.487 -0.003 0.000 1.465 219 N HN 0.397 nan 8.380 nan 0.000 0.591 220 T N -0.346 114.201 114.554 -0.011 0.000 2.720 220 T HA -0.147 4.203 4.350 -0.000 0.000 0.268 220 T C 1.073 175.768 174.700 -0.009 0.000 1.037 220 T CA 1.607 63.699 62.100 -0.013 0.000 1.144 220 T CB -0.375 68.487 68.868 -0.010 0.000 0.864 220 T HN 0.529 nan 8.240 nan 0.000 0.444 221 E N 1.000 121.197 120.200 -0.006 0.000 2.110 221 E HA -0.143 4.207 4.350 -0.000 0.000 0.193 221 E C 2.053 178.650 176.600 -0.005 0.000 0.988 221 E CA 1.084 57.483 56.400 -0.002 0.000 0.804 221 E CB -0.167 29.534 29.700 0.001 0.000 0.745 221 E HN 0.599 nan 8.360 nan 0.000 0.458 222 D N 0.866 121.258 120.400 -0.012 0.000 2.087 222 D HA -0.167 4.473 4.640 -0.000 0.000 0.192 222 D C 2.044 178.322 176.300 -0.036 0.000 0.993 222 D CA 0.964 54.949 54.000 -0.025 0.000 0.828 222 D CB -0.081 40.697 40.800 -0.037 0.000 0.968 222 D HN 0.072 nan 8.370 nan 0.000 0.448 223 L N 0.638 121.839 121.223 -0.036 0.000 2.017 223 L HA -0.060 4.280 4.340 -0.000 0.000 0.208 223 L C 1.320 178.179 176.870 -0.018 0.000 1.073 223 L CA 1.053 55.871 54.840 -0.035 0.000 0.745 223 L CB -0.924 41.118 42.059 -0.027 0.000 0.894 223 L HN -0.066 nan 8.230 nan 0.000 0.432 224 A N 0.218 123.034 122.820 -0.007 0.000 2.893 224 A HA 0.530 4.850 4.320 -0.000 0.000 0.333 224 A C -2.433 175.158 177.584 0.011 0.000 1.152 224 A CA -1.161 50.881 52.037 0.008 0.000 0.782 224 A CB -0.050 18.952 19.000 0.004 0.000 1.108 224 A HN -0.032 nan 8.150 nan 0.000 0.469 225 P HA 0.185 nan 4.420 nan 0.000 0.268 225 P C 1.024 178.330 177.300 0.011 0.000 1.204 225 P CA 1.737 64.846 63.100 0.014 0.000 0.768 225 P CB 0.931 32.643 31.700 0.020 0.000 0.842 226 G N 2.678 111.483 108.800 0.007 0.000 2.168 226 G HA2 -0.183 3.777 3.960 -0.000 0.000 0.257 226 G HA3 -0.183 3.777 3.960 -0.000 0.000 0.257 226 G C 0.860 175.764 174.900 0.006 0.000 0.997 226 G CA 0.512 45.615 45.100 0.005 0.000 0.708 226 G HN 1.041 nan 8.290 nan 0.000 0.520 227 G N -1.739 107.065 108.800 0.006 0.000 2.162 227 G HA2 0.178 4.138 3.960 -0.000 0.000 0.260 227 G HA3 0.178 4.138 3.960 -0.000 0.000 0.260 227 G C 0.625 175.529 174.900 0.008 0.000 0.976 227 G CA 1.231 46.334 45.100 0.005 0.000 0.655 227 G HN 2.332 nan 8.290 nan 0.000 0.533 228 A N 0.854 123.681 122.820 0.013 0.000 2.252 228 A HA 0.766 5.086 4.320 -0.000 0.000 0.309 228 A C -1.689 175.912 177.584 0.027 0.000 1.285 228 A CA -1.287 50.761 52.037 0.019 0.000 0.900 228 A CB 0.955 19.967 19.000 0.020 0.000 1.157 228 A HN 0.161 nan 8.150 nan 0.000 0.536 229 P HA 0.376 nan 4.420 nan 0.000 0.272 229 P C 0.707 178.029 177.300 0.038 0.000 1.230 229 P CA 1.154 64.267 63.100 0.022 0.000 0.788 229 P CB 0.654 32.363 31.700 0.015 0.000 0.949 230 G N 0.284 109.098 108.800 0.025 0.000 2.370 230 G HA2 -0.220 3.740 3.960 -0.000 0.000 0.268 230 G HA3 -0.220 3.740 3.960 -0.000 0.000 0.268 230 G C -0.163 174.735 174.900 -0.003 0.000 1.122 230 G CA -0.565 44.547 45.100 0.021 0.000 0.963 230 G HN 0.687 nan 8.290 nan 0.000 0.500 231 R N 0.187 120.648 120.500 -0.065 0.000 2.297 231 R HA 0.504 4.844 4.340 -0.000 0.000 0.308 231 R C 0.602 176.580 176.300 -0.538 0.000 1.029 231 R CA -1.066 54.905 56.100 -0.215 0.000 0.929 231 R CB 0.421 30.675 30.300 -0.077 0.000 1.046 231 R HN 0.368 nan 8.270 nan 0.000 0.461 232 L N 4.969 125.479 121.223 -1.188 0.000 2.742 232 L HA 0.070 4.410 4.340 -0.000 0.000 0.275 232 L C -0.872 175.644 176.870 -0.589 0.000 1.141 232 L CA 1.281 55.590 54.840 -0.887 0.000 0.987 232 L CB 0.112 41.581 42.059 -0.984 0.000 1.319 232 L HN 0.663 nan 8.230 nan 0.000 0.478 233 T N 3.658 117.961 114.554 -0.418 0.000 2.949 233 T HA 0.675 5.025 4.350 -0.000 0.000 0.287 233 T C -0.813 173.676 174.700 -0.350 0.000 1.034 233 T CA -0.508 61.357 62.100 -0.391 0.000 1.018 233 T CB 2.126 70.834 68.868 -0.267 0.000 1.135 233 T HN 0.453 nan 8.240 nan 0.000 0.532 234 V N 1.991 121.631 119.914 -0.456 0.000 2.612 234 V HA 0.690 4.810 4.120 -0.000 0.000 0.301 234 V C -1.836 174.092 176.094 -0.277 0.000 1.059 234 V CA -0.746 61.362 62.300 -0.319 0.000 0.886 234 V CB 0.466 32.001 31.823 -0.480 0.000 1.007 234 V HN 0.731 nan 8.190 nan 0.000 0.426 235 F N 3.072 122.931 119.950 -0.152 0.000 2.461 235 F HA 0.754 5.281 4.527 0.000 0.000 0.337 235 F C 0.901 176.657 175.800 -0.073 0.000 1.079 235 F CA -0.487 57.471 58.000 -0.070 0.000 1.032 235 F CB 1.888 40.878 39.000 -0.017 0.000 1.327 235 F HN 0.456 nan 8.300 nan 0.000 0.491 236 T N -0.040 114.644 114.554 0.216 0.000 2.856 236 T HA 0.198 4.548 4.350 -0.000 0.000 0.283 236 T C 0.806 175.591 174.700 0.142 0.000 1.008 236 T CA -0.397 61.789 62.100 0.144 0.000 0.997 236 T CB 1.425 70.394 68.868 0.169 0.000 0.992 236 T HN 0.680 nan 8.240 nan 0.000 0.454 237 E N 2.651 122.911 120.200 0.101 0.000 2.149 237 E HA -0.217 4.133 4.350 -0.000 0.000 0.215 237 E C 1.840 178.482 176.600 0.071 0.000 1.055 237 E CA 2.783 59.224 56.400 0.068 0.000 0.870 237 E CB -0.405 29.331 29.700 0.060 0.000 0.764 237 E HN 0.550 nan 8.360 nan 0.000 0.463 238 S N -0.228 115.525 115.700 0.088 0.000 2.387 238 S HA 0.017 4.487 4.470 -0.000 0.000 0.226 238 S C 1.949 176.617 174.600 0.113 0.000 1.026 238 S CA 0.712 58.963 58.200 0.085 0.000 0.972 238 S CB -0.375 62.873 63.200 0.080 0.000 0.814 238 S HN 0.553 nan 8.310 nan 0.000 0.477 239 A N 2.024 124.938 122.820 0.158 0.000 1.851 239 A HA -0.044 4.276 4.320 -0.000 0.000 0.216 239 A C 2.073 179.821 177.584 0.273 0.000 1.195 239 A CA 1.281 53.454 52.037 0.226 0.000 0.622 239 A CB -1.025 18.139 19.000 0.273 0.000 0.831 239 A HN 0.444 nan 8.150 nan 0.000 0.444 240 L N -0.902 120.464 121.223 0.238 0.000 2.137 240 L HA -0.287 4.053 4.340 -0.000 0.000 0.213 240 L C 2.858 179.757 176.870 0.048 0.000 1.085 240 L CA 1.480 56.343 54.840 0.038 0.000 0.760 240 L CB -0.376 41.611 42.059 -0.120 0.000 0.893 240 L HN 0.492 nan 8.230 nan 0.000 0.434 241 A N -0.614 122.245 122.820 0.064 0.000 1.854 241 A HA -0.219 4.101 4.320 -0.000 0.000 0.214 241 A C 2.055 179.683 177.584 0.074 0.000 1.192 241 A CA 1.493 53.561 52.037 0.052 0.000 0.611 241 A CB -0.523 18.503 19.000 0.043 0.000 0.832 241 A HN 0.477 nan 8.150 nan 0.000 0.442 242 E N -0.304 119.951 120.200 0.091 0.000 2.085 242 E HA -0.152 4.198 4.350 -0.000 0.000 0.194 242 E C 1.985 178.643 176.600 0.095 0.000 0.994 242 E CA 1.300 57.751 56.400 0.086 0.000 0.801 242 E CB -0.329 29.425 29.700 0.090 0.000 0.743 242 E HN 0.340 nan 8.360 nan 0.000 0.453 243 V N 1.484 121.482 119.914 0.140 0.000 2.317 243 V HA -0.352 3.768 4.120 -0.000 0.000 0.251 243 V C 2.370 178.514 176.094 0.083 0.000 1.065 243 V CA 1.941 64.325 62.300 0.140 0.000 1.049 243 V CB -0.769 31.202 31.823 0.247 0.000 0.651 243 V HN 0.357 nan 8.190 nan 0.000 0.450 244 A N -0.856 122.024 122.820 0.100 0.000 1.986 244 A HA -0.278 4.042 4.320 -0.000 0.000 0.220 244 A C 2.023 179.630 177.584 0.039 0.000 1.171 244 A CA 2.099 54.181 52.037 0.075 0.000 0.640 244 A CB -0.413 18.631 19.000 0.073 0.000 0.811 244 A HN 0.687 nan 8.150 nan 0.000 0.451 245 E N -0.800 119.422 120.200 0.036 0.000 2.463 245 E HA 0.052 4.402 4.350 -0.000 0.000 0.193 245 E C 0.385 176.995 176.600 0.016 0.000 1.041 245 E CA -0.475 55.939 56.400 0.023 0.000 0.879 245 E CB 0.293 30.008 29.700 0.025 0.000 0.997 245 E HN 0.399 nan 8.360 nan 0.000 0.478 246 R N 0.000 120.509 120.500 0.014 0.000 2.786 246 R HA 0.000 4.340 4.340 -0.000 0.000 0.208 246 R CA 0.000 56.104 56.100 0.006 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