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 3d0s_1_B DATA FIRST_RESID 1 DATA SEQUENCE MDEILARAGI FQGVEPSAIA ALTKQLQPVD FPRGHTVFAE GEPGDRLYII DATA SEQUENCE ISGKVKIGRR APDGRENLLT IMGPSDMFGE LSIFDPGPRT SSATTITEVR DATA SEQUENCE AVSMDRDALR SWIADRPEIS EQLLRVLARR LRRTNNNLAD LIFTDVPGRV DATA SEQUENCE AKQLLQLAQR FGTQEGGALR VTHDLTQEEI AQLVGASRET VNKALADFAH DATA SEQUENCE RGWIRLEGKS VLISDXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX GSH 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 0.000 176.252 176.300 -0.079 0.000 1.140 1 M CA 0.000 55.250 55.300 -0.083 0.000 0.988 1 M CB 0.000 32.585 32.600 -0.025 0.000 1.302 2 D N 1.796 122.166 120.400 -0.051 0.000 2.104 2 D HA -0.165 4.486 4.640 0.019 0.000 0.194 2 D C 1.480 177.739 176.300 -0.069 0.000 0.994 2 D CA 1.879 55.842 54.000 -0.063 0.000 0.830 2 D CB -0.205 40.565 40.800 -0.051 0.000 0.959 2 D HN 0.580 nan 8.370 nan 0.000 0.452 3 E N 0.115 120.283 120.200 -0.054 0.000 2.058 3 E HA -0.154 4.207 4.350 0.019 0.000 0.194 3 E C 2.418 178.985 176.600 -0.054 0.000 0.997 3 E CA 0.552 56.927 56.400 -0.041 0.000 0.801 3 E CB -0.115 29.582 29.700 -0.005 0.000 0.746 3 E HN 0.337 nan 8.360 nan 0.000 0.450 4 I N 1.053 121.556 120.570 -0.112 0.000 2.163 4 I HA -0.309 3.872 4.170 0.019 0.000 0.243 4 I C 2.458 178.571 176.117 -0.007 0.000 1.085 4 I CA 1.063 62.310 61.300 -0.089 0.000 1.347 4 I CB -0.240 37.666 38.000 -0.157 0.000 1.044 4 I HN 0.118 nan 8.210 nan 0.000 0.408 5 L N 0.447 121.669 121.223 -0.003 0.000 2.046 5 L HA -0.197 4.155 4.340 0.019 0.000 0.208 5 L C 2.698 179.660 176.870 0.154 0.000 1.077 5 L CA 1.357 56.241 54.840 0.073 0.000 0.747 5 L CB -0.710 41.364 42.059 0.026 0.000 0.896 5 L HN 0.248 nan 8.230 nan 0.000 0.432 6 A N -0.275 122.552 122.820 0.011 0.000 2.172 6 A HA -0.118 4.214 4.320 0.019 0.000 0.216 6 A C 2.177 179.853 177.584 0.153 0.000 1.154 6 A CA 0.886 52.906 52.037 -0.029 0.000 0.701 6 A CB -0.427 18.504 19.000 -0.115 0.000 0.789 6 A HN 0.356 nan 8.150 nan 0.000 0.465 7 R N -0.302 120.279 120.500 0.135 0.000 2.310 7 R HA 0.263 4.614 4.340 0.019 0.000 0.202 7 R C 0.848 177.234 176.300 0.144 0.000 0.933 7 R CA 0.305 56.475 56.100 0.117 0.000 1.054 7 R CB -0.172 30.162 30.300 0.058 0.000 0.985 7 R HN 0.455 nan 8.270 nan 0.000 0.489 8 A N 0.220 123.173 122.820 0.220 0.000 2.466 8 A HA 0.252 4.584 4.320 0.019 0.000 0.238 8 A C 1.479 179.090 177.584 0.046 0.000 1.074 8 A CA 0.341 52.441 52.037 0.105 0.000 0.774 8 A CB 0.248 19.272 19.000 0.039 0.000 1.015 8 A HN 0.347 nan 8.150 nan 0.000 0.498 9 G N 0.406 109.201 108.800 -0.009 0.000 2.448 9 G HA2 -0.162 3.809 3.960 0.019 0.000 0.219 9 G HA3 -0.162 3.809 3.960 0.019 0.000 0.219 9 G C 1.237 176.114 174.900 -0.038 0.000 1.127 9 G CA 1.047 46.144 45.100 -0.005 0.000 0.766 9 G HN 0.771 nan 8.290 nan 0.000 0.552 10 I N -0.635 119.835 120.570 -0.167 0.000 2.756 10 I HA 0.070 4.252 4.170 0.019 0.000 0.262 10 I C 1.366 177.408 176.117 -0.126 0.000 1.225 10 I CA 0.602 61.784 61.300 -0.196 0.000 1.472 10 I CB 0.048 37.849 38.000 -0.331 0.000 1.094 10 I HN 0.212 nan 8.210 nan 0.000 0.454 11 F N 0.317 120.351 119.950 0.139 0.000 2.727 11 F HA 0.172 4.710 4.527 0.019 0.000 0.302 11 F C 0.943 176.811 175.800 0.113 0.000 1.097 11 F CA -0.526 57.567 58.000 0.155 0.000 1.330 11 F CB 0.072 39.132 39.000 0.100 0.000 1.084 11 F HN -0.026 nan 8.300 nan 0.000 0.578 12 Q N 0.810 120.738 119.800 0.214 0.000 2.244 12 Q HA 0.217 4.569 4.340 0.019 0.000 0.278 12 Q C 1.198 177.271 176.000 0.122 0.000 1.093 12 Q CA 0.749 56.635 55.803 0.140 0.000 0.916 12 Q CB 0.612 29.399 28.738 0.082 0.000 1.159 12 Q HN 0.545 nan 8.270 nan 0.000 0.384 13 G N 1.766 110.630 108.800 0.107 0.000 2.162 13 G HA2 -0.259 3.713 3.960 0.019 0.000 0.260 13 G HA3 -0.259 3.713 3.960 0.019 0.000 0.260 13 G C 0.100 175.056 174.900 0.094 0.000 0.976 13 G CA 0.024 45.172 45.100 0.081 0.000 0.655 13 G HN 0.484 nan 8.290 nan 0.000 0.533 14 V N 1.295 121.300 119.914 0.151 0.000 2.465 14 V HA 0.429 4.560 4.120 0.019 0.000 0.279 14 V C 0.933 177.101 176.094 0.123 0.000 1.045 14 V CA -1.026 61.377 62.300 0.172 0.000 0.938 14 V CB 1.861 33.902 31.823 0.363 0.000 0.986 14 V HN 0.381 nan 8.190 nan 0.000 0.467 15 E N 7.294 127.543 120.200 0.082 0.000 2.465 15 E HA 0.012 4.373 4.350 0.019 0.000 0.260 15 E C -1.665 174.967 176.600 0.054 0.000 0.980 15 E CA -1.271 55.161 56.400 0.054 0.000 0.927 15 E CB 1.525 31.244 29.700 0.033 0.000 0.934 15 E HN 0.357 nan 8.360 nan 0.000 0.459 16 P HA -0.169 nan 4.420 nan 0.000 0.216 16 P C 1.346 178.639 177.300 -0.012 0.000 1.150 16 P CA 1.649 64.745 63.100 -0.007 0.000 0.837 16 P CB -0.024 31.670 31.700 -0.011 0.000 0.786 17 S N -0.373 115.333 115.700 0.011 0.000 2.419 17 S HA -0.079 4.402 4.470 0.019 0.000 0.233 17 S C 2.075 176.707 174.600 0.054 0.000 1.016 17 S CA 1.120 59.330 58.200 0.016 0.000 0.974 17 S CB -1.288 61.923 63.200 0.019 0.000 0.786 17 S HN 0.141 nan 8.310 nan 0.000 0.492 18 A N 1.774 124.655 122.820 0.102 0.000 1.929 18 A HA 0.231 4.563 4.320 0.019 0.000 0.216 18 A C 2.154 179.944 177.584 0.343 0.000 1.176 18 A CA 1.009 53.192 52.037 0.243 0.000 0.628 18 A CB -0.685 18.441 19.000 0.210 0.000 0.816 18 A HN 0.568 nan 8.150 nan 0.000 0.444 19 I N -0.079 120.556 120.570 0.108 0.000 2.179 19 I HA -0.294 3.888 4.170 0.019 0.000 0.242 19 I C 2.960 178.891 176.117 -0.310 0.000 1.088 19 I CA 1.168 62.303 61.300 -0.274 0.000 1.357 19 I CB -0.332 37.326 38.000 -0.570 0.000 1.051 19 I HN 0.347 nan 8.210 nan 0.000 0.409 20 A N 0.689 123.411 122.820 -0.163 0.000 1.933 20 A HA -0.132 4.199 4.320 0.019 0.000 0.218 20 A C 2.530 180.065 177.584 -0.081 0.000 1.175 20 A CA 1.730 53.690 52.037 -0.128 0.000 0.628 20 A CB -0.799 18.157 19.000 -0.074 0.000 0.814 20 A HN 0.436 nan 8.150 nan 0.000 0.444 21 A N -0.747 122.072 122.820 -0.001 0.000 1.972 21 A HA 0.012 4.344 4.320 0.019 0.000 0.219 21 A C 2.107 179.674 177.584 -0.030 0.000 1.169 21 A CA 1.700 53.761 52.037 0.040 0.000 0.635 21 A CB -0.462 18.625 19.000 0.145 0.000 0.810 21 A HN 0.616 nan 8.150 nan 0.000 0.446 22 L N 0.050 121.156 121.223 -0.195 0.000 2.034 22 L HA -0.068 4.284 4.340 0.019 0.000 0.203 22 L C 2.829 179.535 176.870 -0.273 0.000 1.074 22 L CA 2.878 57.451 54.840 -0.445 0.000 0.748 22 L CB -1.066 40.297 42.059 -1.161 0.000 0.905 22 L HN 0.522 nan 8.230 nan 0.000 0.439 23 T N -2.765 111.635 114.554 -0.257 0.000 2.759 23 T HA -0.262 4.100 4.350 0.019 0.000 0.269 23 T C 1.848 176.479 174.700 -0.114 0.000 1.042 23 T CA 1.625 63.626 62.100 -0.165 0.000 1.140 23 T CB -0.665 68.102 68.868 -0.168 0.000 0.864 23 T HN 0.360 nan 8.240 nan 0.000 0.455 24 K N 0.574 120.913 120.400 -0.101 0.000 2.360 24 K HA -0.094 4.237 4.320 0.019 0.000 0.201 24 K C 2.394 178.958 176.600 -0.059 0.000 1.046 24 K CA 1.263 57.510 56.287 -0.066 0.000 0.940 24 K CB -0.150 32.321 32.500 -0.049 0.000 0.748 24 K HN 0.420 nan 8.250 nan 0.000 0.465 25 Q N 0.206 119.962 119.800 -0.074 0.000 2.376 25 Q HA 0.143 4.495 4.340 0.019 0.000 0.206 25 Q C -0.059 175.899 176.000 -0.070 0.000 0.921 25 Q CA 0.131 55.895 55.803 -0.064 0.000 0.911 25 Q CB 0.493 29.187 28.738 -0.073 0.000 1.032 25 Q HN 0.161 nan 8.270 nan 0.000 0.510 26 L N 1.435 122.608 121.223 -0.084 0.000 2.350 26 L HA 0.287 4.638 4.340 0.019 0.000 0.275 26 L C 0.094 176.926 176.870 -0.063 0.000 1.099 26 L CA -0.463 54.328 54.840 -0.082 0.000 0.808 26 L CB 0.962 42.966 42.059 -0.093 0.000 1.149 26 L HN 0.127 nan 8.230 nan 0.000 0.442 27 Q N 5.439 125.203 119.800 -0.060 0.000 2.322 27 Q HA 0.306 4.658 4.340 0.019 0.000 0.256 27 Q C -2.382 173.587 176.000 -0.051 0.000 0.960 27 Q CA -1.764 54.009 55.803 -0.050 0.000 0.934 27 Q CB 1.371 30.081 28.738 -0.047 0.000 1.200 27 Q HN 0.299 nan 8.270 nan 0.000 0.435 28 P HA 0.036 nan 4.420 nan 0.000 0.271 28 P C -0.681 176.572 177.300 -0.080 0.000 1.216 28 P CA -0.079 62.992 63.100 -0.048 0.000 0.776 28 P CB 1.053 32.730 31.700 -0.037 0.000 0.881 29 V N -0.884 118.957 119.914 -0.121 0.000 3.102 29 V HA 0.643 4.774 4.120 0.019 0.000 0.312 29 V C -0.648 175.254 176.094 -0.321 0.000 1.135 29 V CA -0.878 61.281 62.300 -0.235 0.000 1.022 29 V CB 2.607 34.228 31.823 -0.337 0.000 1.056 29 V HN 0.337 nan 8.190 nan 0.000 0.436 30 D N 0.820 120.990 120.400 -0.384 0.000 2.248 30 D HA 0.635 5.286 4.640 0.019 0.000 0.246 30 D C -1.610 174.361 176.300 -0.548 0.000 1.027 30 D CA 0.111 53.912 54.000 -0.332 0.000 0.853 30 D CB 2.184 42.886 40.800 -0.165 0.000 1.243 30 D HN 0.468 nan 8.370 nan 0.000 0.462 31 F N 1.881 121.782 119.950 -0.082 0.000 2.540 31 F HA 0.338 4.877 4.527 0.019 0.000 0.317 31 F C -1.846 173.890 175.800 -0.106 0.000 1.104 31 F CA -2.015 55.874 58.000 -0.185 0.000 0.913 31 F CB 1.816 40.713 39.000 -0.172 0.000 1.170 31 F HN 0.007 nan 8.300 nan 0.000 0.450 32 P HA 0.107 nan 4.420 nan 0.000 0.273 32 P C -0.437 176.920 177.300 0.094 0.000 1.250 32 P CA -0.609 62.534 63.100 0.073 0.000 0.793 32 P CB 0.884 32.621 31.700 0.062 0.000 1.011 33 R N 0.092 120.627 120.500 0.058 0.000 2.623 33 R HA 0.271 4.622 4.340 0.019 0.000 0.271 33 R C 1.064 177.382 176.300 0.031 0.000 1.043 33 R CA 1.153 57.272 56.100 0.032 0.000 1.083 33 R CB -0.800 29.510 30.300 0.016 0.000 0.974 33 R HN 0.852 nan 8.270 nan 0.000 0.436 34 G N 2.109 110.907 108.800 -0.003 0.000 2.136 34 G HA2 -0.302 3.670 3.960 0.019 0.000 0.242 34 G HA3 -0.302 3.670 3.960 0.019 0.000 0.242 34 G C -0.364 174.529 174.900 -0.012 0.000 0.989 34 G CA 0.606 45.694 45.100 -0.021 0.000 0.682 34 G HN 0.879 nan 8.290 nan 0.000 0.522 35 H N 0.723 119.728 119.070 -0.108 0.000 2.488 35 H HA 0.611 5.179 4.556 0.019 0.000 0.322 35 H C 0.311 175.495 175.328 -0.240 0.000 1.078 35 H CA 0.201 56.174 56.048 -0.126 0.000 1.260 35 H CB 0.922 30.644 29.762 -0.067 0.000 1.425 35 H HN 0.033 nan 8.280 nan 0.000 0.471 36 T N 6.321 120.511 114.554 -0.606 0.000 2.738 36 T HA 0.052 4.414 4.350 0.019 0.000 0.293 36 T C 1.414 175.743 174.700 -0.617 0.000 0.913 36 T CA -0.355 61.439 62.100 -0.511 0.000 1.103 36 T CB 0.568 69.234 68.868 -0.337 0.000 0.880 36 T HN 0.502 nan 8.240 nan 0.000 0.526 37 V N 3.565 123.153 119.914 -0.543 0.000 2.323 37 V HA 0.087 4.218 4.120 0.019 0.000 0.244 37 V C 0.455 176.468 176.094 -0.135 0.000 1.041 37 V CA 1.343 63.355 62.300 -0.478 0.000 1.025 37 V CB -0.548 30.807 31.823 -0.781 0.000 0.656 37 V HN 0.911 nan 8.190 nan 0.000 0.451 38 F N -1.988 117.882 119.950 -0.134 0.000 2.654 38 F HA 0.875 5.413 4.527 0.019 0.000 0.308 38 F C -0.573 175.192 175.800 -0.059 0.000 1.108 38 F CA -1.509 56.466 58.000 -0.043 0.000 0.957 38 F CB 0.923 39.955 39.000 0.054 0.000 1.309 38 F HN -0.101 nan 8.300 nan 0.000 0.446 39 A N 0.834 123.810 122.820 0.260 0.000 2.320 39 A HA 0.544 4.876 4.320 0.019 0.000 0.334 39 A C -0.415 177.291 177.584 0.202 0.000 1.147 39 A CA -0.823 51.301 52.037 0.145 0.000 0.820 39 A CB 0.825 19.854 19.000 0.048 0.000 1.218 39 A HN 0.913 nan 8.150 nan 0.000 0.482 40 E N -0.191 120.093 120.200 0.139 0.000 2.558 40 E HA 0.271 4.632 4.350 0.019 0.000 0.255 40 E C 1.255 177.893 176.600 0.063 0.000 0.968 40 E CA 1.553 58.015 56.400 0.103 0.000 0.939 40 E CB 0.078 29.815 29.700 0.062 0.000 0.921 40 E HN 1.371 nan 8.360 nan 0.000 0.477 41 G N 3.306 112.131 108.800 0.043 0.000 2.232 41 G HA2 -0.294 3.678 3.960 0.019 0.000 0.226 41 G HA3 -0.294 3.678 3.960 0.019 0.000 0.226 41 G C 0.079 174.987 174.900 0.013 0.000 0.996 41 G CA 0.293 45.405 45.100 0.021 0.000 0.626 41 G HN 0.667 nan 8.290 nan 0.000 0.509 42 E N 1.321 121.535 120.200 0.023 0.000 2.345 42 E HA 0.579 4.941 4.350 0.019 0.000 0.259 42 E C -2.675 173.913 176.600 -0.019 0.000 1.117 42 E CA -1.989 54.422 56.400 0.017 0.000 0.913 42 E CB 0.740 30.472 29.700 0.053 0.000 1.057 42 E HN 0.170 nan 8.360 nan 0.000 0.432 43 P HA 0.115 nan 4.420 nan 0.000 0.268 43 P C -0.587 176.672 177.300 -0.069 0.000 1.204 43 P CA 0.052 63.133 63.100 -0.032 0.000 0.768 43 P CB 0.775 32.467 31.700 -0.013 0.000 0.842 44 G N 1.552 110.294 108.800 -0.097 0.000 2.605 44 G HA2 0.460 4.432 3.960 0.019 0.000 0.304 44 G HA3 0.460 4.432 3.960 0.019 0.000 0.304 44 G C -1.006 173.824 174.900 -0.117 0.000 1.333 44 G CA -0.141 44.864 45.100 -0.158 0.000 0.973 44 G HN 0.421 nan 8.290 nan 0.000 0.507 45 D N 1.183 121.515 120.400 -0.113 0.000 3.256 45 D HA 0.185 4.837 4.640 0.019 0.000 0.332 45 D C -0.115 176.102 176.300 -0.139 0.000 1.327 45 D CA -0.414 53.519 54.000 -0.112 0.000 0.735 45 D CB 0.105 40.853 40.800 -0.086 0.000 1.280 45 D HN 0.454 nan 8.370 nan 0.000 0.572 46 R N 0.773 121.174 120.500 -0.166 0.000 2.563 46 R HA 0.453 4.805 4.340 0.019 0.000 0.262 46 R C -2.046 174.087 176.300 -0.279 0.000 1.128 46 R CA -0.705 55.243 56.100 -0.254 0.000 0.969 46 R CB 1.128 31.275 30.300 -0.255 0.000 1.251 46 R HN 0.187 nan 8.270 nan 0.000 0.442 47 L N 4.268 125.282 121.223 -0.348 0.000 2.322 47 L HA 0.612 4.963 4.340 0.019 0.000 0.279 47 L C -1.468 175.110 176.870 -0.487 0.000 1.036 47 L CA -0.567 54.110 54.840 -0.272 0.000 0.807 47 L CB 0.925 42.861 42.059 -0.205 0.000 1.226 47 L HN 0.686 nan 8.230 nan 0.000 0.433 48 Y N 4.512 124.584 120.300 -0.381 0.000 2.429 48 Y HA 0.576 5.137 4.550 0.019 0.000 0.342 48 Y C -0.213 175.483 175.900 -0.340 0.000 1.004 48 Y CA -0.627 57.196 58.100 -0.462 0.000 1.075 48 Y CB 1.900 39.725 38.460 -1.058 0.000 1.214 48 Y HN 0.347 nan 8.280 nan 0.000 0.455 49 I N 4.213 124.788 120.570 0.009 0.000 2.465 49 I HA 0.393 4.575 4.170 0.019 0.000 0.291 49 I C -0.731 175.481 176.117 0.159 0.000 1.014 49 I CA -0.696 60.647 61.300 0.071 0.000 1.093 49 I CB 1.746 39.776 38.000 0.051 0.000 1.267 49 I HN 0.438 nan 8.210 nan 0.000 0.431 50 I N 6.106 126.802 120.570 0.209 0.000 2.395 50 I HA 0.228 4.409 4.170 0.019 0.000 0.289 50 I C 0.865 177.064 176.117 0.138 0.000 1.023 50 I CA 0.076 61.516 61.300 0.233 0.000 1.350 50 I CB 1.464 39.623 38.000 0.265 0.000 1.409 50 I HN 0.616 nan 8.210 nan 0.000 0.507 51 I N 3.502 124.140 120.570 0.113 0.000 2.556 51 I HA -0.004 4.178 4.170 0.019 0.000 0.251 51 I C 0.726 176.876 176.117 0.056 0.000 1.105 51 I CA 0.585 61.918 61.300 0.056 0.000 1.436 51 I CB 0.058 38.077 38.000 0.031 0.000 1.139 51 I HN 0.664 nan 8.210 nan 0.000 0.438 52 S N -0.181 115.568 115.700 0.082 0.000 2.564 52 S HA 0.811 5.293 4.470 0.019 0.000 0.274 52 S C -0.274 174.390 174.600 0.106 0.000 1.124 52 S CA -0.159 58.092 58.200 0.085 0.000 0.869 52 S CB 1.984 65.226 63.200 0.071 0.000 1.105 52 S HN 0.662 nan 8.310 nan 0.000 0.472 53 G N 1.202 110.066 108.800 0.107 0.000 2.655 53 G HA2 0.118 4.089 3.960 0.019 0.000 0.680 53 G HA3 0.118 4.089 3.960 0.019 0.000 0.680 53 G C -1.589 173.381 174.900 0.116 0.000 1.302 53 G CA -0.815 44.345 45.100 0.101 0.000 0.872 53 G HN 0.875 nan 8.290 nan 0.000 0.540 54 K N -1.158 119.283 120.400 0.068 0.000 2.375 54 K HA 0.749 5.081 4.320 0.019 0.000 0.249 54 K C -0.872 175.690 176.600 -0.062 0.000 0.942 54 K CA -0.927 55.391 56.287 0.051 0.000 0.806 54 K CB 3.038 35.540 32.500 0.003 0.000 1.227 54 K HN 0.531 nan 8.250 nan 0.000 0.430 55 V N 2.651 122.490 119.914 -0.125 0.000 2.577 55 V HA 0.284 4.415 4.120 0.019 0.000 0.303 55 V C -0.767 175.153 176.094 -0.290 0.000 1.042 55 V CA -0.947 61.158 62.300 -0.324 0.000 0.872 55 V CB 1.750 33.167 31.823 -0.676 0.000 0.998 55 V HN 0.755 nan 8.190 nan 0.000 0.423 56 K N 5.019 125.247 120.400 -0.287 0.000 2.118 56 K HA 0.672 5.003 4.320 0.019 0.000 0.267 56 K C -1.070 175.378 176.600 -0.254 0.000 0.991 56 K CA -0.633 55.520 56.287 -0.222 0.000 0.916 56 K CB 1.586 33.977 32.500 -0.183 0.000 1.041 56 K HN 0.372 nan 8.250 nan 0.000 0.455 57 I N 2.195 122.666 120.570 -0.165 0.000 2.378 57 I HA 0.404 4.586 4.170 0.019 0.000 0.291 57 I C 0.301 176.370 176.117 -0.079 0.000 0.992 57 I CA -0.299 60.926 61.300 -0.126 0.000 1.154 57 I CB 0.784 38.758 38.000 -0.042 0.000 1.315 57 I HN 0.983 nan 8.210 nan 0.000 0.448 58 G N 5.672 114.428 108.800 -0.073 0.000 2.658 58 G HA2 0.769 4.741 3.960 0.019 0.000 0.292 58 G HA3 0.769 4.741 3.960 0.019 0.000 0.292 58 G C -1.230 173.658 174.900 -0.020 0.000 1.320 58 G CA -0.794 44.274 45.100 -0.053 0.000 0.933 58 G HN 0.555 nan 8.290 nan 0.000 0.476 59 R N -0.018 120.472 120.500 -0.017 0.000 2.621 59 R HA 0.507 4.859 4.340 0.019 0.000 0.284 59 R C -0.355 175.938 176.300 -0.012 0.000 0.998 59 R CA -0.899 55.199 56.100 -0.003 0.000 0.895 59 R CB 1.852 32.155 30.300 0.004 0.000 1.195 59 R HN 0.555 nan 8.270 nan 0.000 0.450 60 R N 2.511 123.006 120.500 -0.009 0.000 2.585 60 R HA 0.228 4.579 4.340 0.019 0.000 0.275 60 R C -1.006 175.286 176.300 -0.013 0.000 1.018 60 R CA 0.719 56.810 56.100 -0.014 0.000 1.072 60 R CB 0.703 30.997 30.300 -0.010 0.000 0.953 60 R HN 0.662 nan 8.270 nan 0.000 0.419 61 A N 5.716 128.526 122.820 -0.017 0.000 2.311 61 A HA 0.491 4.823 4.320 0.019 0.000 0.334 61 A C -1.801 175.774 177.584 -0.015 0.000 1.139 61 A CA -1.791 50.236 52.037 -0.016 0.000 0.830 61 A CB 1.021 20.009 19.000 -0.020 0.000 1.234 61 A HN 0.755 nan 8.150 nan 0.000 0.483 62 P HA -0.199 nan 4.420 nan 0.000 0.218 62 P C 0.520 177.812 177.300 -0.014 0.000 1.147 62 P CA 1.614 64.707 63.100 -0.013 0.000 0.827 62 P CB 0.207 31.900 31.700 -0.012 0.000 0.778 63 D N -1.666 118.725 120.400 -0.016 0.000 2.228 63 D HA -0.114 4.537 4.640 0.019 0.000 0.203 63 D C 1.841 178.131 176.300 -0.018 0.000 0.988 63 D CA 1.855 55.844 54.000 -0.017 0.000 0.864 63 D CB -0.746 40.042 40.800 -0.020 0.000 0.928 63 D HN 0.202 nan 8.370 nan 0.000 0.469 64 G N -0.287 108.503 108.800 -0.018 0.000 2.267 64 G HA2 -0.362 3.609 3.960 0.019 0.000 0.257 64 G HA3 -0.362 3.609 3.960 0.019 0.000 0.257 64 G C 0.646 175.532 174.900 -0.024 0.000 0.998 64 G CA 0.552 45.641 45.100 -0.019 0.000 0.620 64 G HN 0.422 nan 8.290 nan 0.000 0.529 65 R N 0.399 120.884 120.500 -0.026 0.000 2.531 65 R HA 0.660 5.011 4.340 0.019 0.000 0.260 65 R C 0.002 176.283 176.300 -0.033 0.000 1.144 65 R CA -0.379 55.702 56.100 -0.032 0.000 1.171 65 R CB 0.642 30.922 30.300 -0.033 0.000 1.199 65 R HN 0.336 nan 8.270 nan 0.000 0.594 66 E N 0.403 120.580 120.200 -0.040 0.000 2.199 66 E HA 0.167 4.528 4.350 0.019 0.000 0.269 66 E C -0.985 175.591 176.600 -0.040 0.000 0.899 66 E CA -0.672 55.704 56.400 -0.040 0.000 0.772 66 E CB 1.091 30.759 29.700 -0.053 0.000 1.155 66 E HN 0.323 nan 8.360 nan 0.000 0.408 67 N N 2.908 121.588 118.700 -0.034 0.000 2.529 67 N HA 0.135 4.887 4.740 0.019 0.000 0.278 67 N C -0.784 174.703 175.510 -0.038 0.000 1.146 67 N CA -0.331 52.700 53.050 -0.033 0.000 0.980 67 N CB 0.921 39.394 38.487 -0.024 0.000 1.124 67 N HN 0.358 nan 8.380 nan 0.000 0.458 68 L N 3.279 124.477 121.223 -0.040 0.000 2.283 68 L HA 0.136 4.488 4.340 0.019 0.000 0.287 68 L C 0.585 177.437 176.870 -0.029 0.000 1.073 68 L CA -0.031 54.781 54.840 -0.046 0.000 0.822 68 L CB 0.398 42.424 42.059 -0.056 0.000 1.186 68 L HN 0.437 nan 8.230 nan 0.000 0.436 69 L N 3.548 124.757 121.223 -0.024 0.000 2.168 69 L HA 0.317 4.669 4.340 0.019 0.000 0.203 69 L C 1.062 177.937 176.870 0.008 0.000 1.078 69 L CA 1.044 55.882 54.840 -0.004 0.000 0.780 69 L CB -0.579 41.483 42.059 0.006 0.000 0.939 69 L HN 0.841 nan 8.230 nan 0.000 0.451 70 T N -1.910 112.646 114.554 0.003 0.000 2.677 70 T HA 0.522 4.884 4.350 0.019 0.000 0.305 70 T C -1.769 172.940 174.700 0.014 0.000 1.569 70 T CA -0.533 61.585 62.100 0.031 0.000 0.984 70 T CB 0.611 69.517 68.868 0.065 0.000 1.629 70 T HN -0.158 nan 8.240 nan 0.000 0.494 71 I N 2.384 123.003 120.570 0.082 0.000 2.545 71 I HA 0.521 4.702 4.170 0.019 0.000 0.292 71 I C -0.391 175.912 176.117 0.311 0.000 1.040 71 I CA -1.014 60.332 61.300 0.076 0.000 1.068 71 I CB 2.024 39.938 38.000 -0.143 0.000 1.251 71 I HN 0.428 nan 8.210 nan 0.000 0.424 72 M N 3.847 123.576 119.600 0.216 0.000 2.404 72 M HA 0.612 5.104 4.480 0.019 0.000 0.338 72 M C 0.228 176.727 176.300 0.331 0.000 1.150 72 M CA -0.377 55.070 55.300 0.246 0.000 1.016 72 M CB 1.483 34.167 32.600 0.140 0.000 1.672 72 M HN 0.776 nan 8.290 nan 0.000 0.448 73 G N 1.922 110.854 108.800 0.220 0.000 3.176 73 G HA2 0.754 4.725 3.960 0.019 0.000 0.272 73 G HA3 0.754 4.725 3.960 0.019 0.000 0.272 73 G C -3.076 171.880 174.900 0.094 0.000 1.349 73 G CA -1.361 43.862 45.100 0.204 0.000 0.953 73 G HN 0.333 nan 8.290 nan 0.000 0.559 74 P HA 0.186 nan 4.420 nan 0.000 0.262 74 P C 0.331 177.645 177.300 0.023 0.000 1.182 74 P CA 1.156 64.289 63.100 0.054 0.000 0.761 74 P CB 1.159 32.881 31.700 0.037 0.000 0.795 75 S N -0.712 115.015 115.700 0.046 0.000 2.427 75 S HA -0.137 4.345 4.470 0.019 0.000 0.253 75 S C 0.360 174.993 174.600 0.055 0.000 1.246 75 S CA 1.120 59.347 58.200 0.045 0.000 1.421 75 S CB -1.635 61.577 63.200 0.020 0.000 1.769 75 S HN 0.589 nan 8.310 nan 0.000 0.620 76 D N 1.247 121.686 120.400 0.065 0.000 2.339 76 D HA 0.502 5.153 4.640 0.019 0.000 0.245 76 D C 0.478 176.870 176.300 0.153 0.000 1.115 76 D CA 0.305 54.360 54.000 0.092 0.000 0.917 76 D CB 0.430 41.288 40.800 0.098 0.000 1.192 76 D HN 0.369 nan 8.370 nan 0.000 0.428 77 M N 1.094 120.781 119.600 0.144 0.000 2.528 77 M HA 0.528 5.019 4.480 0.019 0.000 0.318 77 M C -0.415 176.072 176.300 0.311 0.000 1.195 77 M CA -0.830 54.559 55.300 0.149 0.000 1.000 77 M CB 1.176 33.815 32.600 0.065 0.000 1.615 77 M HN 0.325 nan 8.290 nan 0.000 0.469 78 F N -2.270 117.801 119.950 0.202 0.000 2.626 78 F HA 0.783 5.321 4.527 0.019 0.000 0.311 78 F C 0.562 176.598 175.800 0.393 0.000 1.088 78 F CA -0.635 57.509 58.000 0.240 0.000 0.949 78 F CB 1.179 40.270 39.000 0.152 0.000 1.322 78 F HN 0.776 nan 8.300 nan 0.000 0.461 79 G N 0.652 109.785 108.800 0.555 0.000 2.175 79 G HA2 -0.365 3.606 3.960 0.019 0.000 0.265 79 G HA3 -0.365 3.606 3.960 0.019 0.000 0.265 79 G C 0.976 175.948 174.900 0.119 0.000 0.979 79 G CA 0.750 46.042 45.100 0.319 0.000 0.663 79 G HN 1.105 nan 8.290 nan 0.000 0.533 80 E N 0.660 120.941 120.200 0.136 0.000 2.160 80 E HA -0.113 4.249 4.350 0.019 0.000 0.195 80 E C 2.452 179.162 176.600 0.184 0.000 0.991 80 E CA 1.323 57.789 56.400 0.110 0.000 0.810 80 E CB -0.534 29.242 29.700 0.126 0.000 0.742 80 E HN 0.598 nan 8.360 nan 0.000 0.466 81 L N 2.007 123.332 121.223 0.170 0.000 2.291 81 L HA -0.081 4.271 4.340 0.019 0.000 0.214 81 L C 2.821 179.779 176.870 0.147 0.000 1.120 81 L CA 1.172 56.137 54.840 0.208 0.000 0.799 81 L CB -0.577 41.552 42.059 0.117 0.000 0.925 81 L HN 0.206 nan 8.230 nan 0.000 0.446 82 S N 0.858 116.579 115.700 0.036 0.000 2.423 82 S HA -0.159 4.323 4.470 0.019 0.000 0.231 82 S C 1.868 176.420 174.600 -0.080 0.000 1.014 82 S CA 1.021 59.197 58.200 -0.039 0.000 0.965 82 S CB -0.637 62.496 63.200 -0.111 0.000 0.785 82 S HN 0.624 nan 8.310 nan 0.000 0.495 83 I N -3.236 117.242 120.570 -0.153 0.000 3.059 83 I HA 0.257 4.439 4.170 0.019 0.000 0.270 83 I C 1.577 177.431 176.117 -0.439 0.000 1.238 83 I CA 0.618 61.721 61.300 -0.328 0.000 1.478 83 I CB -0.447 37.278 38.000 -0.457 0.000 1.097 83 I HN 0.115 nan 8.210 nan 0.000 0.455 84 F N 1.259 121.197 119.950 -0.021 0.000 2.619 84 F HA 0.182 4.720 4.527 0.019 0.000 0.293 84 F C 0.566 176.358 175.800 -0.014 0.000 1.119 84 F CA 0.215 58.208 58.000 -0.012 0.000 1.445 84 F CB 0.265 39.260 39.000 -0.008 0.000 1.119 84 F HN 0.114 nan 8.300 nan 0.000 0.573 85 D N 0.473 120.952 120.400 0.132 0.000 2.714 85 D HA 0.182 4.833 4.640 0.019 0.000 0.264 85 D C -2.777 173.536 176.300 0.022 0.000 1.231 85 D CA -2.074 51.968 54.000 0.071 0.000 0.802 85 D CB 0.692 41.539 40.800 0.078 0.000 1.319 85 D HN -0.169 nan 8.370 nan 0.000 0.528 86 P HA 0.501 nan 4.420 nan 0.000 0.269 86 P C 0.442 177.726 177.300 -0.026 0.000 1.215 86 P CA 0.221 63.302 63.100 -0.032 0.000 0.780 86 P CB 1.337 33.010 31.700 -0.044 0.000 0.898 87 G N 0.967 109.743 108.800 -0.040 0.000 2.359 87 G HA2 0.218 4.189 3.960 0.019 0.000 0.293 87 G HA3 0.218 4.189 3.960 0.019 0.000 0.293 87 G C -3.430 171.442 174.900 -0.047 0.000 1.300 87 G CA -0.925 44.155 45.100 -0.033 0.000 0.888 87 G HN 0.288 nan 8.290 nan 0.000 0.541 88 P HA 0.246 nan 4.420 nan 0.000 0.266 88 P C -0.123 177.145 177.300 -0.053 0.000 1.195 88 P CA -0.173 62.905 63.100 -0.038 0.000 0.768 88 P CB 0.330 32.020 31.700 -0.016 0.000 0.838 89 R N 1.712 122.164 120.500 -0.079 0.000 2.570 89 R HA 0.090 4.441 4.340 0.019 0.000 0.277 89 R C 1.037 177.341 176.300 0.006 0.000 1.039 89 R CA 0.526 56.572 56.100 -0.090 0.000 1.065 89 R CB -0.580 29.644 30.300 -0.127 0.000 0.964 89 R HN 0.524 nan 8.270 nan 0.000 0.428 90 T N -2.741 111.834 114.554 0.034 0.000 3.092 90 T HA 0.142 4.504 4.350 0.019 0.000 0.258 90 T C 0.444 175.194 174.700 0.083 0.000 1.031 90 T CA -0.262 61.868 62.100 0.050 0.000 0.925 90 T CB 0.028 68.918 68.868 0.037 0.000 1.036 90 T HN 0.555 nan 8.240 nan 0.000 0.544 91 S N -0.613 115.175 115.700 0.147 0.000 2.615 91 S HA 0.696 5.178 4.470 0.019 0.000 0.269 91 S C -0.964 173.796 174.600 0.267 0.000 1.161 91 S CA -0.857 57.440 58.200 0.161 0.000 0.817 91 S CB 1.629 64.911 63.200 0.136 0.000 1.131 91 S HN 0.078 nan 8.310 nan 0.000 0.467 92 S N 0.139 115.912 115.700 0.121 0.000 2.654 92 S HA 0.866 5.348 4.470 0.019 0.000 0.283 92 S C -0.379 174.055 174.600 -0.277 0.000 1.180 92 S CA -0.361 57.841 58.200 0.003 0.000 1.021 92 S CB 1.240 64.397 63.200 -0.071 0.000 1.018 92 S HN 1.294 nan 8.310 nan 0.000 0.532 93 A N 2.008 124.401 122.820 -0.712 0.000 2.357 93 A HA 0.687 5.019 4.320 0.019 0.000 0.295 93 A C -0.601 176.542 177.584 -0.734 0.000 1.121 93 A CA -0.617 50.887 52.037 -0.889 0.000 0.742 93 A CB 0.974 19.106 19.000 -1.446 0.000 1.181 93 A HN 0.608 nan 8.150 nan 0.000 0.454 94 T N 1.997 116.222 114.554 -0.547 0.000 2.848 94 T HA 0.575 4.936 4.350 0.019 0.000 0.285 94 T C 0.266 174.748 174.700 -0.363 0.000 0.995 94 T CA -0.233 61.621 62.100 -0.410 0.000 0.970 94 T CB 1.423 70.122 68.868 -0.281 0.000 0.976 94 T HN 0.927 nan 8.240 nan 0.000 0.441 95 T N 0.497 114.876 114.554 -0.293 0.000 2.919 95 T HA 0.371 4.732 4.350 0.019 0.000 0.302 95 T C 1.088 175.708 174.700 -0.133 0.000 1.031 95 T CA -0.448 61.535 62.100 -0.194 0.000 1.127 95 T CB 0.118 68.935 68.868 -0.085 0.000 0.952 95 T HN 0.517 nan 8.240 nan 0.000 0.540 96 I N 1.536 122.035 120.570 -0.117 0.000 3.854 96 I HA 0.164 4.345 4.170 0.019 0.000 0.312 96 I C 1.316 177.399 176.117 -0.056 0.000 1.273 96 I CA -0.113 61.127 61.300 -0.099 0.000 1.298 96 I CB 0.067 37.991 38.000 -0.127 0.000 1.071 96 I HN 0.893 nan 8.210 nan 0.000 0.428 97 T N -2.731 111.806 114.554 -0.028 0.000 2.804 97 T HA 0.488 4.849 4.350 0.019 0.000 0.290 97 T C -0.416 174.300 174.700 0.028 0.000 1.099 97 T CA -0.864 61.239 62.100 0.004 0.000 1.011 97 T CB 1.589 70.469 68.868 0.019 0.000 1.291 97 T HN -0.188 nan 8.240 nan 0.000 0.523 98 E N 0.073 120.296 120.200 0.039 0.000 2.413 98 E HA 0.483 4.845 4.350 0.019 0.000 0.263 98 E C -0.720 175.925 176.600 0.076 0.000 1.015 98 E CA -0.001 56.433 56.400 0.057 0.000 0.916 98 E CB 0.554 30.279 29.700 0.042 0.000 0.947 98 E HN 0.527 nan 8.360 nan 0.000 0.440 99 V N 3.966 123.949 119.914 0.115 0.000 2.735 99 V HA 0.455 4.587 4.120 0.019 0.000 0.310 99 V C -0.315 175.853 176.094 0.122 0.000 1.061 99 V CA -0.947 61.446 62.300 0.155 0.000 0.913 99 V CB 1.950 33.922 31.823 0.248 0.000 1.005 99 V HN 0.518 nan 8.190 nan 0.000 0.428 100 R N 2.489 123.050 120.500 0.101 0.000 2.494 100 R HA 0.898 5.249 4.340 0.019 0.000 0.305 100 R C -0.542 175.822 176.300 0.107 0.000 0.959 100 R CA -0.324 55.806 56.100 0.050 0.000 0.864 100 R CB 2.001 32.319 30.300 0.030 0.000 1.159 100 R HN 0.882 nan 8.270 nan 0.000 0.446 101 A N 1.904 124.779 122.820 0.091 0.000 2.593 101 A HA 0.714 5.045 4.320 0.019 0.000 0.290 101 A C -1.338 176.305 177.584 0.098 0.000 1.126 101 A CA -0.570 51.571 52.037 0.174 0.000 0.695 101 A CB 1.963 21.196 19.000 0.388 0.000 1.290 101 A HN 0.373 nan 8.150 nan 0.000 0.414 102 V N 0.608 120.580 119.914 0.097 0.000 2.864 102 V HA 0.818 4.950 4.120 0.019 0.000 0.314 102 V C 0.074 176.162 176.094 -0.010 0.000 1.073 102 V CA 0.305 62.618 62.300 0.022 0.000 0.956 102 V CB 2.278 34.102 31.823 0.001 0.000 1.023 102 V HN 1.521 nan 8.190 nan 0.000 0.435 103 S N 4.279 119.908 115.700 -0.118 0.000 2.632 103 S HA 0.917 5.398 4.470 0.019 0.000 0.289 103 S C -0.874 173.562 174.600 -0.273 0.000 1.115 103 S CA -0.844 57.153 58.200 -0.338 0.000 0.889 103 S CB 2.107 64.898 63.200 -0.682 0.000 1.116 103 S HN 0.932 nan 8.310 nan 0.000 0.486 104 M N 0.440 119.847 119.600 -0.322 0.000 2.421 104 M HA 0.672 5.163 4.480 0.019 0.000 0.287 104 M C -1.938 174.211 176.300 -0.252 0.000 1.183 104 M CA -0.705 54.451 55.300 -0.241 0.000 0.916 104 M CB 2.062 34.533 32.600 -0.215 0.000 1.701 104 M HN 0.680 nan 8.290 nan 0.000 0.470 105 D N 1.441 121.727 120.400 -0.190 0.000 2.487 105 D HA 0.355 5.007 4.640 0.019 0.000 0.262 105 D C 0.537 176.741 176.300 -0.159 0.000 1.130 105 D CA -0.756 53.142 54.000 -0.170 0.000 1.038 105 D CB 1.107 41.833 40.800 -0.124 0.000 1.142 105 D HN 0.863 nan 8.370 nan 0.000 0.575 106 R N -0.612 119.799 120.500 -0.148 0.000 2.120 106 R HA -0.129 4.223 4.340 0.019 0.000 0.234 106 R C 0.798 177.043 176.300 -0.092 0.000 1.123 106 R CA 1.339 57.351 56.100 -0.148 0.000 0.975 106 R CB -0.098 30.125 30.300 -0.128 0.000 0.866 106 R HN 0.416 nan 8.270 nan 0.000 0.446 107 D N 0.243 120.601 120.400 -0.069 0.000 2.117 107 D HA -0.123 4.529 4.640 0.019 0.000 0.197 107 D C 1.698 177.984 176.300 -0.023 0.000 0.987 107 D CA 1.481 55.457 54.000 -0.039 0.000 0.829 107 D CB -0.204 40.575 40.800 -0.035 0.000 0.961 107 D HN 0.372 nan 8.370 nan 0.000 0.460 108 A N 0.801 123.596 122.820 -0.042 0.000 1.898 108 A HA -0.131 4.201 4.320 0.019 0.000 0.216 108 A C 2.169 179.774 177.584 0.035 0.000 1.181 108 A CA 0.945 52.968 52.037 -0.024 0.000 0.620 108 A CB -0.741 18.213 19.000 -0.076 0.000 0.819 108 A HN 0.229 nan 8.150 nan 0.000 0.442 109 L N 0.055 121.278 121.223 0.001 0.000 2.012 109 L HA -0.167 4.185 4.340 0.019 0.000 0.210 109 L C 2.499 179.444 176.870 0.124 0.000 1.073 109 L CA 2.563 57.453 54.840 0.084 0.000 0.748 109 L CB -0.622 41.384 42.059 -0.088 0.000 0.891 109 L HN 0.489 nan 8.230 nan 0.000 0.431 110 R N -1.202 119.322 120.500 0.039 0.000 2.091 110 R HA -0.183 4.169 4.340 0.019 0.000 0.238 110 R C 2.483 178.822 176.300 0.064 0.000 1.136 110 R CA 1.657 57.779 56.100 0.037 0.000 0.959 110 R CB -0.438 29.866 30.300 0.006 0.000 0.856 110 R HN 0.544 nan 8.270 nan 0.000 0.437 111 S N -0.228 115.520 115.700 0.081 0.000 2.355 111 S HA -0.174 4.308 4.470 0.019 0.000 0.222 111 S C 1.583 176.279 174.600 0.159 0.000 1.031 111 S CA 1.164 59.419 58.200 0.091 0.000 0.993 111 S CB -0.489 62.755 63.200 0.075 0.000 0.859 111 S HN 0.605 nan 8.310 nan 0.000 0.453 112 W N 2.079 123.376 121.300 -0.004 0.000 2.317 112 W HA -0.103 4.569 4.660 0.019 0.000 0.318 112 W C 1.863 178.394 176.519 0.020 0.000 1.227 112 W CA 1.548 58.901 57.345 0.014 0.000 1.269 112 W CB -0.875 28.602 29.460 0.028 0.000 1.155 112 W HN 0.349 nan 8.180 nan 0.000 0.484 113 I N 0.371 120.940 120.570 -0.003 0.000 2.439 113 I HA -0.244 3.937 4.170 0.019 0.000 0.251 113 I C 2.562 178.625 176.117 -0.089 0.000 1.139 113 I CA 1.150 62.357 61.300 -0.155 0.000 1.438 113 I CB -1.049 36.908 38.000 -0.071 0.000 1.085 113 I HN 0.031 nan 8.210 nan 0.000 0.427 114 A N 0.487 123.293 122.820 -0.023 0.000 1.917 114 A HA -0.269 4.062 4.320 0.019 0.000 0.219 114 A C 1.945 179.512 177.584 -0.029 0.000 1.182 114 A CA 2.177 54.203 52.037 -0.017 0.000 0.633 114 A CB -0.545 18.459 19.000 0.006 0.000 0.819 114 A HN 0.374 nan 8.150 nan 0.000 0.448 115 D N -1.132 119.251 120.400 -0.029 0.000 2.347 115 D HA 0.034 4.685 4.640 0.019 0.000 0.213 115 D C 0.399 176.658 176.300 -0.069 0.000 0.985 115 D CA 0.559 54.541 54.000 -0.031 0.000 0.879 115 D CB 0.069 40.868 40.800 -0.001 0.000 0.919 115 D HN 0.409 nan 8.370 nan 0.000 0.526 116 R N 0.684 121.107 120.500 -0.127 0.000 2.629 116 R HA 0.165 4.516 4.340 0.019 0.000 0.277 116 R C -1.884 174.310 176.300 -0.177 0.000 1.637 116 R CA -1.067 54.927 56.100 -0.177 0.000 1.663 116 R CB 1.631 31.740 30.300 -0.318 0.000 1.228 116 R HN -0.067 nan 8.270 nan 0.000 0.632 117 P HA -0.266 nan 4.420 nan 0.000 0.217 117 P C 0.965 178.209 177.300 -0.092 0.000 1.148 117 P CA 1.370 64.417 63.100 -0.087 0.000 0.828 117 P CB 0.378 32.044 31.700 -0.056 0.000 0.783 118 E N 0.680 120.822 120.200 -0.097 0.000 2.265 118 E HA -0.144 4.218 4.350 0.019 0.000 0.196 118 E C 2.018 178.553 176.600 -0.107 0.000 0.996 118 E CA 0.865 57.214 56.400 -0.084 0.000 0.832 118 E CB -1.221 28.438 29.700 -0.068 0.000 0.756 118 E HN 0.328 nan 8.360 nan 0.000 0.491 119 I N 1.481 121.942 120.570 -0.181 0.000 2.394 119 I HA -0.199 3.982 4.170 0.019 0.000 0.251 119 I C 2.273 178.307 176.117 -0.138 0.000 1.136 119 I CA 0.948 62.109 61.300 -0.233 0.000 1.425 119 I CB -0.219 37.458 38.000 -0.538 0.000 1.079 119 I HN 0.020 nan 8.210 nan 0.000 0.425 120 S N 0.514 116.151 115.700 -0.106 0.000 2.370 120 S HA -0.265 4.217 4.470 0.019 0.000 0.226 120 S C 1.930 176.512 174.600 -0.029 0.000 1.033 120 S CA 1.793 59.968 58.200 -0.042 0.000 1.011 120 S CB -0.324 62.859 63.200 -0.027 0.000 0.852 120 S HN 0.549 nan 8.310 nan 0.000 0.457 121 E N 0.873 121.050 120.200 -0.038 0.000 2.077 121 E HA -0.248 4.113 4.350 0.019 0.000 0.193 121 E C 2.166 178.752 176.600 -0.024 0.000 0.989 121 E CA 1.149 57.532 56.400 -0.028 0.000 0.800 121 E CB -0.163 29.521 29.700 -0.027 0.000 0.746 121 E HN 0.289 nan 8.360 nan 0.000 0.452 122 Q N 0.827 120.611 119.800 -0.026 0.000 2.079 122 Q HA -0.090 4.262 4.340 0.019 0.000 0.200 122 Q C 2.203 178.201 176.000 -0.003 0.000 0.974 122 Q CA 1.564 57.361 55.803 -0.009 0.000 0.840 122 Q CB -0.355 28.383 28.738 -0.001 0.000 0.898 122 Q HN 0.451 nan 8.270 nan 0.000 0.430 123 L N -0.344 120.879 121.223 -0.001 0.000 2.079 123 L HA -0.200 4.152 4.340 0.019 0.000 0.210 123 L C 2.345 179.175 176.870 -0.067 0.000 1.081 123 L CA 0.937 55.774 54.840 -0.004 0.000 0.752 123 L CB -0.487 41.613 42.059 0.068 0.000 0.896 123 L HN 0.258 nan 8.230 nan 0.000 0.433 124 L N -0.619 120.574 121.223 -0.050 0.000 2.046 124 L HA -0.225 4.126 4.340 0.019 0.000 0.208 124 L C 2.828 179.662 176.870 -0.060 0.000 1.077 124 L CA 1.172 55.973 54.840 -0.065 0.000 0.747 124 L CB -0.417 41.618 42.059 -0.039 0.000 0.896 124 L HN 0.223 nan 8.230 nan 0.000 0.432 125 R N -0.239 120.238 120.500 -0.039 0.000 2.083 125 R HA -0.159 4.192 4.340 0.019 0.000 0.237 125 R C 2.208 178.486 176.300 -0.035 0.000 1.137 125 R CA 1.600 57.682 56.100 -0.029 0.000 0.951 125 R CB -0.275 30.017 30.300 -0.013 0.000 0.851 125 R HN 0.109 nan 8.270 nan 0.000 0.434 126 V N 1.100 120.991 119.914 -0.039 0.000 2.287 126 V HA -0.269 3.862 4.120 0.019 0.000 0.248 126 V C 2.355 178.402 176.094 -0.079 0.000 1.053 126 V CA 1.808 64.082 62.300 -0.042 0.000 1.027 126 V CB -0.410 31.393 31.823 -0.033 0.000 0.646 126 V HN 0.376 nan 8.190 nan 0.000 0.447 127 L N -0.339 120.803 121.223 -0.135 0.000 2.093 127 L HA -0.115 4.236 4.340 0.019 0.000 0.208 127 L C 2.719 179.525 176.870 -0.106 0.000 1.085 127 L CA 1.523 56.260 54.840 -0.172 0.000 0.755 127 L CB -0.812 41.072 42.059 -0.291 0.000 0.904 127 L HN 0.391 nan 8.230 nan 0.000 0.435 128 A N 0.307 123.078 122.820 -0.082 0.000 1.902 128 A HA -0.244 4.088 4.320 0.019 0.000 0.217 128 A C 2.426 179.988 177.584 -0.036 0.000 1.181 128 A CA 1.702 53.708 52.037 -0.052 0.000 0.623 128 A CB -0.570 18.406 19.000 -0.040 0.000 0.818 128 A HN 0.371 nan 8.150 nan 0.000 0.443 129 R N -0.382 120.099 120.500 -0.031 0.000 2.096 129 R HA -0.114 4.237 4.340 0.019 0.000 0.235 129 R C 2.336 178.626 176.300 -0.016 0.000 1.127 129 R CA 1.576 57.665 56.100 -0.017 0.000 0.968 129 R CB -0.306 29.988 30.300 -0.010 0.000 0.861 129 R HN 0.530 nan 8.270 nan 0.000 0.440 130 R N 0.279 120.763 120.500 -0.027 0.000 2.115 130 R HA -0.109 4.242 4.340 0.019 0.000 0.230 130 R C 2.153 178.442 176.300 -0.019 0.000 1.111 130 R CA 1.055 57.142 56.100 -0.022 0.000 0.976 130 R CB -0.180 30.100 30.300 -0.034 0.000 0.870 130 R HN 0.271 nan 8.270 nan 0.000 0.445 131 L N 1.097 122.303 121.223 -0.028 0.000 2.109 131 L HA -0.026 4.325 4.340 0.019 0.000 0.207 131 L C 2.149 179.012 176.870 -0.011 0.000 1.086 131 L CA 1.540 56.366 54.840 -0.022 0.000 0.760 131 L CB -0.443 41.597 42.059 -0.032 0.000 0.910 131 L HN 0.062 nan 8.230 nan 0.000 0.437 132 R N -0.613 119.881 120.500 -0.009 0.000 2.083 132 R HA -0.162 4.190 4.340 0.019 0.000 0.237 132 R C 2.379 178.683 176.300 0.006 0.000 1.137 132 R CA 1.845 57.944 56.100 -0.000 0.000 0.951 132 R CB -0.285 30.015 30.300 0.001 0.000 0.851 132 R HN 0.399 nan 8.270 nan 0.000 0.434 133 R N -0.441 120.062 120.500 0.005 0.000 2.081 133 R HA -0.099 4.252 4.340 0.019 0.000 0.235 133 R C 2.474 178.782 176.300 0.012 0.000 1.131 133 R CA 1.965 58.072 56.100 0.011 0.000 0.960 133 R CB -0.410 29.897 30.300 0.011 0.000 0.856 133 R HN 0.383 nan 8.270 nan 0.000 0.436 134 T N -2.233 112.325 114.554 0.006 0.000 2.985 134 T HA -0.007 4.355 4.350 0.019 0.000 0.266 134 T C 1.409 176.109 174.700 0.001 0.000 1.076 134 T CA 1.105 63.209 62.100 0.006 0.000 1.135 134 T CB -0.221 68.651 68.868 0.006 0.000 0.890 134 T HN 0.273 nan 8.240 nan 0.000 0.480 135 N N 1.493 120.193 118.700 -0.001 0.000 2.142 135 N HA -0.068 4.684 4.740 0.019 0.000 0.186 135 N C 1.814 177.324 175.510 0.001 0.000 1.023 135 N CA 1.032 54.078 53.050 -0.006 0.000 0.852 135 N CB -0.191 38.295 38.487 -0.003 0.000 0.998 135 N HN 0.288 nan 8.380 nan 0.000 0.424 136 N N 1.285 119.994 118.700 0.015 0.000 2.104 136 N HA -0.194 4.557 4.740 0.019 0.000 0.190 136 N C 1.320 176.847 175.510 0.029 0.000 1.024 136 N CA 0.859 53.928 53.050 0.031 0.000 0.853 136 N CB -0.649 37.858 38.487 0.034 0.000 1.008 136 N HN 0.370 nan 8.380 nan 0.000 0.424 137 N N 0.827 119.538 118.700 0.019 0.000 2.106 137 N HA -0.107 4.644 4.740 0.019 0.000 0.188 137 N C 1.882 177.389 175.510 -0.005 0.000 1.029 137 N CA 0.556 53.617 53.050 0.018 0.000 0.848 137 N CB -0.125 38.373 38.487 0.019 0.000 1.007 137 N HN 0.177 nan 8.380 nan 0.000 0.423 138 L N 1.149 122.359 121.223 -0.022 0.000 1.990 138 L HA -0.206 4.146 4.340 0.019 0.000 0.213 138 L C 2.552 179.354 176.870 -0.113 0.000 1.072 138 L CA 1.912 56.719 54.840 -0.056 0.000 0.755 138 L CB -0.736 41.290 42.059 -0.054 0.000 0.889 138 L HN 0.237 nan 8.230 nan 0.000 0.432 139 A N -0.424 122.325 122.820 -0.119 0.000 1.883 139 A HA -0.334 3.997 4.320 0.019 0.000 0.217 139 A C 1.887 179.346 177.584 -0.210 0.000 1.186 139 A CA 2.151 54.038 52.037 -0.250 0.000 0.624 139 A CB -0.878 18.077 19.000 -0.075 0.000 0.822 139 A HN 0.616 nan 8.150 nan 0.000 0.444 140 D N -0.209 120.205 120.400 0.024 0.000 2.116 140 D HA -0.163 4.488 4.640 0.019 0.000 0.193 140 D C 1.826 178.163 176.300 0.062 0.000 0.998 140 D CA 1.548 55.622 54.000 0.123 0.000 0.836 140 D CB -0.213 40.643 40.800 0.095 0.000 0.951 140 D HN 0.422 nan 8.370 nan 0.000 0.449 141 L N 0.010 121.227 121.223 -0.009 0.000 2.083 141 L HA -0.123 4.229 4.340 0.019 0.000 0.209 141 L C 2.558 179.392 176.870 -0.060 0.000 1.083 141 L CA 0.644 55.472 54.840 -0.020 0.000 0.752 141 L CB -0.377 41.666 42.059 -0.025 0.000 0.899 141 L HN 0.210 nan 8.230 nan 0.000 0.433 142 I N -0.868 119.595 120.570 -0.177 0.000 2.226 142 I HA -0.294 3.888 4.170 0.019 0.000 0.245 142 I C 1.852 177.873 176.117 -0.160 0.000 1.100 142 I CA 1.330 62.478 61.300 -0.253 0.000 1.374 142 I CB -0.209 37.518 38.000 -0.454 0.000 1.057 142 I HN 0.113 nan 8.210 nan 0.000 0.413 143 F N 0.754 120.705 119.950 0.003 0.000 2.802 143 F HA 0.029 4.566 4.527 0.017 0.000 0.300 143 F C 1.151 176.952 175.800 0.001 0.000 1.168 143 F CA 0.258 58.259 58.000 0.003 0.000 1.433 143 F CB -1.216 37.787 39.000 0.006 0.000 1.115 143 F HN -0.100 nan 8.300 nan 0.000 0.582 144 T N 0.395 115.030 114.554 0.135 0.000 2.929 144 T HA 0.285 4.646 4.350 0.019 0.000 0.284 144 T C -0.144 174.581 174.700 0.041 0.000 1.014 144 T CA -0.863 61.283 62.100 0.077 0.000 1.051 144 T CB 1.389 70.285 68.868 0.047 0.000 1.028 144 T HN 0.016 nan 8.240 nan 0.000 0.485 145 D N 0.945 121.358 120.400 0.022 0.000 2.371 145 D HA 0.093 4.745 4.640 0.019 0.000 0.242 145 D C 1.453 177.743 176.300 -0.017 0.000 1.218 145 D CA -0.666 53.336 54.000 0.002 0.000 0.945 145 D CB 0.191 40.989 40.800 -0.005 0.000 1.137 145 D HN 0.161 nan 8.370 nan 0.000 0.464 146 V N 0.631 120.530 119.914 -0.024 0.000 2.231 146 V HA -0.169 3.963 4.120 0.019 0.000 0.248 146 V C -0.473 175.589 176.094 -0.053 0.000 1.054 146 V CA 2.300 64.579 62.300 -0.035 0.000 1.015 146 V CB -1.792 30.011 31.823 -0.034 0.000 0.638 146 V HN 0.700 nan 8.190 nan 0.000 0.444 147 P HA -0.047 nan 4.420 nan 0.000 0.222 147 P C 1.730 178.953 177.300 -0.128 0.000 1.153 147 P CA 1.811 64.847 63.100 -0.106 0.000 0.798 147 P CB -0.283 31.344 31.700 -0.122 0.000 0.796 148 G N 0.693 109.434 108.800 -0.099 0.000 2.448 148 G HA2 -0.221 3.751 3.960 0.019 0.000 0.219 148 G HA3 -0.221 3.751 3.960 0.019 0.000 0.219 148 G C 1.761 176.626 174.900 -0.059 0.000 1.127 148 G CA 0.312 45.358 45.100 -0.090 0.000 0.766 148 G HN 0.252 nan 8.290 nan 0.000 0.552 149 R N -0.237 120.236 120.500 -0.044 0.000 2.066 149 R HA -0.010 4.342 4.340 0.019 0.000 0.232 149 R C 2.619 178.904 176.300 -0.024 0.000 1.131 149 R CA 1.230 57.315 56.100 -0.025 0.000 0.955 149 R CB -0.635 29.651 30.300 -0.024 0.000 0.851 149 R HN 0.280 nan 8.270 nan 0.000 0.432 150 V N 1.234 121.121 119.914 -0.045 0.000 2.407 150 V HA -0.219 3.913 4.120 0.019 0.000 0.248 150 V C 2.450 178.532 176.094 -0.021 0.000 1.055 150 V CA 1.898 64.175 62.300 -0.037 0.000 1.049 150 V CB -0.712 31.075 31.823 -0.060 0.000 0.662 150 V HN 0.411 nan 8.190 nan 0.000 0.455 151 A N -0.134 122.633 122.820 -0.087 0.000 1.902 151 A HA -0.227 4.104 4.320 0.019 0.000 0.217 151 A C 2.310 179.971 177.584 0.129 0.000 1.181 151 A CA 1.911 53.913 52.037 -0.058 0.000 0.623 151 A CB -0.426 18.357 19.000 -0.362 0.000 0.818 151 A HN 0.524 nan 8.150 nan 0.000 0.443 152 K N -0.520 119.913 120.400 0.055 0.000 2.063 152 K HA -0.185 4.147 4.320 0.019 0.000 0.208 152 K C 2.369 179.020 176.600 0.085 0.000 1.048 152 K CA 1.664 57.997 56.287 0.078 0.000 0.928 152 K CB -0.213 32.318 32.500 0.052 0.000 0.713 152 K HN 0.598 nan 8.250 nan 0.000 0.442 153 Q N 0.605 120.445 119.800 0.066 0.000 2.050 153 Q HA -0.117 4.234 4.340 0.019 0.000 0.202 153 Q C 2.270 178.321 176.000 0.086 0.000 0.980 153 Q CA 1.163 57.005 55.803 0.065 0.000 0.840 153 Q CB -0.133 28.630 28.738 0.042 0.000 0.898 153 Q HN 0.329 nan 8.270 nan 0.000 0.424 154 L N 0.453 121.742 121.223 0.110 0.000 2.083 154 L HA -0.210 4.141 4.340 0.019 0.000 0.209 154 L C 2.335 179.267 176.870 0.103 0.000 1.083 154 L CA 0.888 55.803 54.840 0.126 0.000 0.752 154 L CB -0.385 41.807 42.059 0.221 0.000 0.899 154 L HN 0.258 nan 8.230 nan 0.000 0.433 155 L N -0.908 120.385 121.223 0.116 0.000 2.093 155 L HA -0.214 4.138 4.340 0.019 0.000 0.208 155 L C 2.642 179.568 176.870 0.093 0.000 1.085 155 L CA 1.128 56.017 54.840 0.082 0.000 0.755 155 L CB -0.401 41.731 42.059 0.121 0.000 0.904 155 L HN 0.341 nan 8.230 nan 0.000 0.435 156 Q N -0.149 119.709 119.800 0.097 0.000 2.124 156 Q HA -0.187 4.164 4.340 0.019 0.000 0.202 156 Q C 2.362 178.433 176.000 0.117 0.000 0.977 156 Q CA 1.250 57.108 55.803 0.092 0.000 0.850 156 Q CB -0.103 28.683 28.738 0.081 0.000 0.901 156 Q HN 0.507 nan 8.270 nan 0.000 0.429 157 L N 0.033 121.342 121.223 0.144 0.000 2.046 157 L HA -0.200 4.152 4.340 0.019 0.000 0.208 157 L C 2.504 179.540 176.870 0.277 0.000 1.077 157 L CA 0.947 55.931 54.840 0.240 0.000 0.747 157 L CB -0.599 41.559 42.059 0.165 0.000 0.896 157 L HN 0.236 nan 8.230 nan 0.000 0.432 158 A N -0.360 122.554 122.820 0.157 0.000 1.883 158 A HA -0.274 4.057 4.320 0.019 0.000 0.217 158 A C 2.192 179.848 177.584 0.121 0.000 1.186 158 A CA 1.707 53.821 52.037 0.128 0.000 0.624 158 A CB -0.528 18.505 19.000 0.056 0.000 0.822 158 A HN 0.485 nan 8.150 nan 0.000 0.444 159 Q N -0.928 118.928 119.800 0.094 0.000 2.170 159 Q HA -0.138 4.214 4.340 0.019 0.000 0.203 159 Q C 2.235 178.252 176.000 0.030 0.000 0.976 159 Q CA 1.482 57.321 55.803 0.060 0.000 0.858 159 Q CB -0.114 28.657 28.738 0.054 0.000 0.907 159 Q HN 0.636 nan 8.270 nan 0.000 0.433 160 R N -1.197 119.319 120.500 0.027 0.000 2.173 160 R HA 0.046 4.397 4.340 0.019 0.000 0.208 160 R C 1.132 177.259 176.300 -0.289 0.000 1.035 160 R CA 0.715 56.730 56.100 -0.140 0.000 1.004 160 R CB 0.275 30.459 30.300 -0.193 0.000 0.917 160 R HN 0.186 nan 8.270 nan 0.000 0.462 161 F N -0.273 119.696 119.950 0.031 0.000 2.720 161 F HA 0.287 4.825 4.527 0.018 0.000 0.301 161 F C 1.400 177.218 175.800 0.031 0.000 1.103 161 F CA -0.381 57.638 58.000 0.032 0.000 1.291 161 F CB 0.552 39.571 39.000 0.032 0.000 1.086 161 F HN -0.065 nan 8.300 nan 0.000 0.592 162 G N 0.329 109.226 108.800 0.162 0.000 2.395 162 G HA2 0.401 4.372 3.960 0.019 0.000 0.283 162 G HA3 0.401 4.372 3.960 0.019 0.000 0.283 162 G C -0.435 174.502 174.900 0.062 0.000 1.178 162 G CA -0.172 44.990 45.100 0.103 0.000 0.837 162 G HN -0.076 nan 8.290 nan 0.000 0.518 163 T N 1.974 116.559 114.554 0.052 0.000 2.806 163 T HA 0.256 4.617 4.350 0.019 0.000 0.290 163 T C 0.402 175.116 174.700 0.023 0.000 0.966 163 T CA -0.114 62.007 62.100 0.034 0.000 1.060 163 T CB 1.267 70.155 68.868 0.033 0.000 0.927 163 T HN 0.517 nan 8.240 nan 0.000 0.485 164 Q N 2.503 122.313 119.800 0.017 0.000 2.274 164 Q HA 0.161 4.512 4.340 0.019 0.000 0.280 164 Q C 0.063 176.066 176.000 0.005 0.000 1.047 164 Q CA 0.589 56.397 55.803 0.009 0.000 0.907 164 Q CB 0.383 29.125 28.738 0.007 0.000 1.171 164 Q HN 0.608 nan 8.270 nan 0.000 0.381 165 E N 2.134 122.334 120.200 -0.001 0.000 2.361 165 E HA 0.332 4.693 4.350 0.019 0.000 0.270 165 E C -0.552 176.041 176.600 -0.013 0.000 0.911 165 E CA -0.216 56.181 56.400 -0.005 0.000 0.818 165 E CB 0.656 30.355 29.700 -0.002 0.000 1.332 165 E HN 0.806 nan 8.360 nan 0.000 0.402 166 G N 3.207 111.998 108.800 -0.014 0.000 2.395 166 G HA2 -0.228 3.744 3.960 0.019 0.000 0.300 166 G HA3 -0.228 3.744 3.960 0.019 0.000 0.300 166 G C 0.943 175.826 174.900 -0.030 0.000 0.998 166 G CA 0.717 45.805 45.100 -0.021 0.000 1.046 166 G HN 1.554 nan 8.290 nan 0.000 0.513 167 G N -2.428 106.356 108.800 -0.027 0.000 2.168 167 G HA2 0.162 4.134 3.960 0.019 0.000 0.263 167 G HA3 0.162 4.134 3.960 0.019 0.000 0.263 167 G C 0.709 175.581 174.900 -0.047 0.000 0.977 167 G CA 1.402 46.480 45.100 -0.036 0.000 0.659 167 G HN 2.366 nan 8.290 nan 0.000 0.533 168 A N -1.256 121.542 122.820 -0.037 0.000 2.443 168 A HA 0.936 5.268 4.320 0.019 0.000 0.278 168 A C -1.130 176.446 177.584 -0.014 0.000 1.252 168 A CA -0.741 51.273 52.037 -0.038 0.000 0.816 168 A CB 1.400 20.372 19.000 -0.047 0.000 1.369 168 A HN 0.785 nan 8.150 nan 0.000 0.446 169 L N 0.626 121.846 121.223 -0.005 0.000 2.349 169 L HA 0.588 4.940 4.340 0.019 0.000 0.278 169 L C -0.046 176.836 176.870 0.019 0.000 0.996 169 L CA -0.213 54.636 54.840 0.015 0.000 0.825 169 L CB 1.388 43.463 42.059 0.027 0.000 1.243 169 L HN 0.820 nan 8.230 nan 0.000 0.412 170 R N 3.005 123.520 120.500 0.025 0.000 2.255 170 R HA 0.724 5.075 4.340 0.019 0.000 0.326 170 R C -1.630 174.698 176.300 0.047 0.000 0.986 170 R CA -0.290 55.825 56.100 0.025 0.000 0.847 170 R CB 1.082 31.391 30.300 0.015 0.000 1.111 170 R HN 0.355 nan 8.270 nan 0.000 0.452 171 V N 4.818 124.763 119.914 0.051 0.000 2.378 171 V HA 0.405 4.537 4.120 0.019 0.000 0.288 171 V C -0.388 175.736 176.094 0.049 0.000 1.016 171 V CA -0.645 61.703 62.300 0.081 0.000 0.840 171 V CB 1.788 33.673 31.823 0.102 0.000 0.994 171 V HN 0.899 nan 8.190 nan 0.000 0.431 172 T N 4.685 119.264 114.554 0.042 0.000 2.859 172 T HA 0.710 5.072 4.350 0.019 0.000 0.281 172 T C -0.562 174.151 174.700 0.021 0.000 1.005 172 T CA -0.357 61.726 62.100 -0.028 0.000 1.025 172 T CB 1.053 69.908 68.868 -0.022 0.000 0.977 172 T HN 1.017 nan 8.240 nan 0.000 0.458 173 H N -0.721 118.347 119.070 -0.003 0.000 2.977 173 H HA 0.699 5.266 4.556 0.019 0.000 0.350 173 H C -1.311 174.010 175.328 -0.011 0.000 1.238 173 H CA -1.157 54.882 56.048 -0.015 0.000 1.124 173 H CB 1.097 30.832 29.762 -0.046 0.000 1.866 173 H HN 0.398 nan 8.280 nan 0.000 0.550 174 D N 1.150 121.666 120.400 0.194 0.000 3.008 174 D HA 0.220 4.871 4.640 0.019 0.000 0.312 174 D C -1.004 175.394 176.300 0.163 0.000 1.361 174 D CA -0.185 53.889 54.000 0.123 0.000 0.858 174 D CB -0.221 40.614 40.800 0.059 0.000 1.098 174 D HN 0.481 nan 8.370 nan 0.000 0.482 175 L N 1.345 122.776 121.223 0.346 0.000 2.296 175 L HA 0.384 4.735 4.340 0.019 0.000 0.286 175 L C 1.123 178.058 176.870 0.109 0.000 1.023 175 L CA -0.813 54.097 54.840 0.118 0.000 0.812 175 L CB 1.637 43.598 42.059 -0.163 0.000 1.223 175 L HN 0.112 nan 8.230 nan 0.000 0.421 176 T N -1.283 113.296 114.554 0.041 0.000 2.734 176 T HA -0.037 4.324 4.350 0.019 0.000 0.314 176 T C 0.903 175.611 174.700 0.014 0.000 1.057 176 T CA -0.105 62.014 62.100 0.032 0.000 1.047 176 T CB 1.101 69.976 68.868 0.012 0.000 0.991 176 T HN 0.738 nan 8.240 nan 0.000 0.540 177 Q N -0.005 119.805 119.800 0.017 0.000 2.096 177 Q HA -0.198 4.153 4.340 0.019 0.000 0.204 177 Q C 2.036 178.027 176.000 -0.016 0.000 0.982 177 Q CA 1.728 57.533 55.803 0.004 0.000 0.850 177 Q CB -0.079 28.664 28.738 0.009 0.000 0.901 177 Q HN 0.751 nan 8.270 nan 0.000 0.422 178 E N 0.354 120.545 120.200 -0.015 0.000 2.204 178 E HA -0.157 4.204 4.350 0.019 0.000 0.194 178 E C 1.719 178.296 176.600 -0.038 0.000 0.989 178 E CA 0.890 57.276 56.400 -0.024 0.000 0.824 178 E CB 0.036 29.726 29.700 -0.018 0.000 0.756 178 E HN 0.521 nan 8.360 nan 0.000 0.477 179 E N 0.301 120.475 120.200 -0.043 0.000 2.152 179 E HA -0.058 4.304 4.350 0.019 0.000 0.192 179 E C 2.174 178.717 176.600 -0.096 0.000 0.983 179 E CA 0.336 56.698 56.400 -0.063 0.000 0.818 179 E CB 0.019 29.685 29.700 -0.056 0.000 0.758 179 E HN 0.223 nan 8.360 nan 0.000 0.467 180 I N 1.033 121.540 120.570 -0.104 0.000 2.202 180 I HA -0.242 3.940 4.170 0.019 0.000 0.242 180 I C 2.519 178.580 176.117 -0.094 0.000 1.091 180 I CA 0.910 62.131 61.300 -0.132 0.000 1.368 180 I CB -0.218 37.705 38.000 -0.128 0.000 1.058 180 I HN 0.066 nan 8.210 nan 0.000 0.410 181 A N -0.136 122.645 122.820 -0.065 0.000 1.933 181 A HA -0.280 4.052 4.320 0.019 0.000 0.218 181 A C 2.298 179.846 177.584 -0.059 0.000 1.175 181 A CA 1.732 53.737 52.037 -0.053 0.000 0.628 181 A CB -0.651 18.326 19.000 -0.038 0.000 0.814 181 A HN 0.499 nan 8.150 nan 0.000 0.444 182 Q N -0.971 118.791 119.800 -0.063 0.000 2.079 182 Q HA -0.162 4.190 4.340 0.019 0.000 0.200 182 Q C 2.008 177.959 176.000 -0.081 0.000 0.974 182 Q CA 1.512 57.275 55.803 -0.066 0.000 0.840 182 Q CB -0.237 28.463 28.738 -0.063 0.000 0.898 182 Q HN 0.552 nan 8.270 nan 0.000 0.430 183 L N 0.480 121.644 121.223 -0.097 0.000 1.971 183 L HA -0.187 4.164 4.340 0.019 0.000 0.215 183 L C 2.337 179.148 176.870 -0.099 0.000 1.072 183 L CA 2.287 57.058 54.840 -0.115 0.000 0.758 183 L CB -1.009 40.962 42.059 -0.147 0.000 0.889 183 L HN 0.310 nan 8.230 nan 0.000 0.433 184 V N -2.280 117.583 119.914 -0.086 0.000 2.667 184 V HA 0.234 4.366 4.120 0.019 0.000 0.252 184 V C 1.864 177.923 176.094 -0.059 0.000 1.065 184 V CA 0.811 63.069 62.300 -0.069 0.000 1.083 184 V CB -1.693 30.095 31.823 -0.059 0.000 0.692 184 V HN 0.826 nan 8.190 nan 0.000 0.468 185 G N 0.713 109.478 108.800 -0.058 0.000 2.611 185 G HA2 -0.292 3.680 3.960 0.019 0.000 0.301 185 G HA3 -0.292 3.680 3.960 0.019 0.000 0.301 185 G C 1.201 176.076 174.900 -0.042 0.000 1.233 185 G CA 1.295 46.364 45.100 -0.051 0.000 0.993 185 G HN 1.615 nan 8.290 nan 0.000 0.553 186 A N -0.775 122.022 122.820 -0.039 0.000 2.070 186 A HA 0.245 4.576 4.320 0.019 0.000 0.220 186 A C 2.419 179.985 177.584 -0.032 0.000 1.159 186 A CA 2.586 54.604 52.037 -0.032 0.000 0.656 186 A CB -0.491 18.491 19.000 -0.029 0.000 0.800 186 A HN 1.473 nan 8.150 nan 0.000 0.453 187 S N -0.746 114.933 115.700 -0.034 0.000 2.660 187 S HA 0.036 4.517 4.470 0.019 0.000 0.223 187 S C 1.558 176.138 174.600 -0.032 0.000 0.963 187 S CA 0.368 58.548 58.200 -0.032 0.000 0.932 187 S CB -0.172 63.009 63.200 -0.033 0.000 0.775 187 S HN 0.661 nan 8.310 nan 0.000 0.531 188 R N 2.131 122.611 120.500 -0.033 0.000 2.083 188 R HA -0.156 4.195 4.340 0.019 0.000 0.237 188 R C 2.361 178.644 176.300 -0.028 0.000 1.137 188 R CA 1.746 57.827 56.100 -0.031 0.000 0.951 188 R CB -0.222 30.060 30.300 -0.030 0.000 0.851 188 R HN 0.583 nan 8.270 nan 0.000 0.434 189 E N -0.413 119.770 120.200 -0.028 0.000 2.051 189 E HA -0.199 4.163 4.350 0.019 0.000 0.192 189 E C 1.695 178.274 176.600 -0.034 0.000 0.991 189 E CA 2.046 58.429 56.400 -0.029 0.000 0.799 189 E CB -0.087 29.596 29.700 -0.028 0.000 0.748 189 E HN 0.533 nan 8.360 nan 0.000 0.449 190 T N -1.560 112.972 114.554 -0.036 0.000 2.857 190 T HA -0.054 4.308 4.350 0.019 0.000 0.266 190 T C 2.063 176.737 174.700 -0.045 0.000 1.048 190 T CA 1.129 63.203 62.100 -0.043 0.000 1.139 190 T CB -0.479 68.364 68.868 -0.041 0.000 0.874 190 T HN 0.047 nan 8.240 nan 0.000 0.455 191 V N 2.669 122.563 119.914 -0.032 0.000 2.343 191 V HA -0.178 3.953 4.120 0.019 0.000 0.247 191 V C 2.624 178.709 176.094 -0.016 0.000 1.051 191 V CA 2.039 64.327 62.300 -0.020 0.000 1.036 191 V CB -0.975 30.840 31.823 -0.015 0.000 0.654 191 V HN 0.599 nan 8.190 nan 0.000 0.451 192 N N -0.337 118.351 118.700 -0.019 0.000 2.166 192 N HA -0.210 4.541 4.740 0.019 0.000 0.186 192 N C 1.985 177.481 175.510 -0.024 0.000 1.019 192 N CA 1.160 54.203 53.050 -0.012 0.000 0.856 192 N CB -0.116 38.362 38.487 -0.015 0.000 0.993 192 N HN 0.428 nan 8.380 nan 0.000 0.426 193 K N 1.148 121.520 120.400 -0.046 0.000 2.026 193 K HA -0.102 4.230 4.320 0.019 0.000 0.208 193 K C 2.037 178.567 176.600 -0.117 0.000 1.048 193 K CA 1.221 57.465 56.287 -0.072 0.000 0.929 193 K CB -0.068 32.385 32.500 -0.078 0.000 0.713 193 K HN 0.092 nan 8.250 nan 0.000 0.439 194 A N 1.369 124.105 122.820 -0.139 0.000 1.902 194 A HA -0.129 4.202 4.320 0.019 0.000 0.217 194 A C 2.127 179.586 177.584 -0.209 0.000 1.181 194 A CA 1.330 53.206 52.037 -0.268 0.000 0.623 194 A CB -0.637 18.231 19.000 -0.220 0.000 0.818 194 A HN 0.310 nan 8.150 nan 0.000 0.443 195 L N -0.698 120.540 121.223 0.024 0.000 2.042 195 L HA -0.217 4.135 4.340 0.019 0.000 0.210 195 L C 3.079 180.021 176.870 0.120 0.000 1.076 195 L CA 1.154 56.093 54.840 0.164 0.000 0.749 195 L CB -0.656 41.479 42.059 0.126 0.000 0.893 195 L HN 0.427 nan 8.230 nan 0.000 0.432 196 A N -0.086 122.758 122.820 0.040 0.000 1.933 196 A HA -0.288 4.044 4.320 0.019 0.000 0.218 196 A C 1.969 179.581 177.584 0.047 0.000 1.175 196 A CA 2.189 54.251 52.037 0.042 0.000 0.628 196 A CB -0.633 18.367 19.000 0.001 0.000 0.814 196 A HN 0.447 nan 8.150 nan 0.000 0.444 197 D N -1.255 119.113 120.400 -0.054 0.000 2.097 197 D HA -0.121 4.530 4.640 0.019 0.000 0.197 197 D C 1.690 177.987 176.300 -0.005 0.000 0.984 197 D CA 1.309 55.254 54.000 -0.093 0.000 0.826 197 D CB -0.311 40.319 40.800 -0.284 0.000 0.973 197 D HN 0.493 nan 8.370 nan 0.000 0.460 198 F N 0.667 120.581 119.950 -0.060 0.000 2.091 198 F HA -0.233 4.308 4.527 0.024 0.000 0.299 198 F C 2.563 178.440 175.800 0.128 0.000 1.103 198 F CA 0.873 58.846 58.000 -0.044 0.000 1.228 198 F CB -0.287 38.687 39.000 -0.044 0.000 0.984 198 F HN 0.032 nan 8.300 nan 0.000 0.477 199 A N -0.696 122.312 122.820 0.313 0.000 1.883 199 A HA -0.296 4.036 4.320 0.019 0.000 0.217 199 A C 2.107 179.814 177.584 0.204 0.000 1.186 199 A CA 1.979 54.151 52.037 0.225 0.000 0.624 199 A CB -1.383 17.715 19.000 0.163 0.000 0.822 199 A HN 0.554 nan 8.150 nan 0.000 0.444 200 H N -0.284 118.858 119.070 0.120 0.000 2.421 200 H HA 0.002 4.563 4.556 0.009 0.000 0.298 200 H C 1.611 177.018 175.328 0.130 0.000 1.087 200 H CA 1.486 57.590 56.048 0.093 0.000 1.330 200 H CB 0.026 29.821 29.762 0.054 0.000 1.388 200 H HN 0.422 nan 8.280 nan 0.000 0.526 201 R N -0.627 119.990 120.500 0.195 0.000 2.317 201 R HA 0.074 4.425 4.340 0.019 0.000 0.208 201 R C 1.057 177.532 176.300 0.291 0.000 0.914 201 R CA 0.490 56.735 56.100 0.242 0.000 1.060 201 R CB 0.675 31.210 30.300 0.392 0.000 1.015 201 R HN 0.490 nan 8.270 nan 0.000 0.498 202 G N 0.066 109.000 108.800 0.223 0.000 2.141 202 G HA2 -0.227 3.744 3.960 0.019 0.000 0.242 202 G HA3 -0.227 3.744 3.960 0.019 0.000 0.242 202 G C 0.248 175.241 174.900 0.156 0.000 0.982 202 G CA 0.000 45.181 45.100 0.135 0.000 0.662 202 G HN 0.394 nan 8.290 nan 0.000 0.527 203 W N 0.118 121.459 121.300 0.068 0.000 2.658 203 W HA 0.555 5.220 4.660 0.010 0.000 0.263 203 W C 1.339 177.823 176.519 -0.058 0.000 1.274 203 W CA 0.384 57.736 57.345 0.011 0.000 1.343 203 W CB 0.282 29.761 29.460 0.031 0.000 1.106 203 W HN 0.239 nan 8.180 nan 0.000 0.615 204 I N 0.280 120.970 120.570 0.200 0.000 2.619 204 I HA 0.320 4.502 4.170 0.019 0.000 0.292 204 I C -0.294 175.869 176.117 0.076 0.000 1.100 204 I CA -1.271 60.091 61.300 0.103 0.000 1.043 204 I CB 2.468 40.532 38.000 0.107 0.000 1.239 204 I HN -0.409 nan 8.210 nan 0.000 0.420 205 R N 6.803 127.329 120.500 0.043 0.000 2.451 205 R HA 0.592 4.944 4.340 0.019 0.000 0.307 205 R C -1.678 174.638 176.300 0.026 0.000 0.965 205 R CA -0.605 55.514 56.100 0.032 0.000 0.865 205 R CB 1.137 31.446 30.300 0.014 0.000 1.174 205 R HN 0.604 nan 8.270 nan 0.000 0.455 206 L N 4.614 125.855 121.223 0.030 0.000 2.278 206 L HA 0.305 4.657 4.340 0.019 0.000 0.287 206 L C 0.385 177.260 176.870 0.007 0.000 1.072 206 L CA 0.007 54.860 54.840 0.023 0.000 0.819 206 L CB 1.301 43.380 42.059 0.034 0.000 1.176 206 L HN 0.631 nan 8.230 nan 0.000 0.435 207 E N 3.353 123.548 120.200 -0.008 0.000 2.723 207 E HA 0.301 4.662 4.350 0.019 0.000 0.219 207 E C 0.891 177.473 176.600 -0.030 0.000 1.060 207 E CA 0.180 56.571 56.400 -0.016 0.000 1.291 207 E CB 0.906 30.596 29.700 -0.017 0.000 1.265 207 E HN 1.007 nan 8.360 nan 0.000 0.438 208 G N 2.381 111.164 108.800 -0.028 0.000 3.299 208 G HA2 -0.299 3.673 3.960 0.019 0.000 0.251 208 G HA3 -0.299 3.673 3.960 0.019 0.000 0.251 208 G C 0.624 175.476 174.900 -0.079 0.000 1.741 208 G CA -0.231 44.846 45.100 -0.039 0.000 1.151 208 G HN 0.220 nan 8.290 nan 0.000 0.561 209 K N 1.137 121.450 120.400 -0.144 0.000 2.437 209 K HA 0.467 4.798 4.320 0.019 0.000 0.205 209 K C 0.415 176.735 176.600 -0.467 0.000 1.026 209 K CA 0.736 56.818 56.287 -0.342 0.000 1.153 209 K CB 0.540 32.866 32.500 -0.290 0.000 0.863 209 K HN 0.533 nan 8.250 nan 0.000 0.502 210 S N -0.154 115.411 115.700 -0.226 0.000 2.548 210 S HA 0.525 5.007 4.470 0.019 0.000 0.286 210 S C -0.797 173.766 174.600 -0.062 0.000 1.098 210 S CA -0.654 57.461 58.200 -0.142 0.000 0.930 210 S CB 1.853 65.002 63.200 -0.086 0.000 1.070 210 S HN -0.135 nan 8.310 nan 0.000 0.480 211 V N 3.638 123.542 119.914 -0.017 0.000 2.680 211 V HA 0.635 4.767 4.120 0.019 0.000 0.309 211 V C -0.857 175.243 176.094 0.011 0.000 1.052 211 V CA -0.822 61.485 62.300 0.012 0.000 0.908 211 V CB 1.667 33.515 31.823 0.041 0.000 1.001 211 V HN 0.895 nan 8.190 nan 0.000 0.431 212 L N 5.746 126.973 121.223 0.008 0.000 2.296 212 L HA 0.729 5.081 4.340 0.019 0.000 0.286 212 L C -0.800 176.070 176.870 -0.000 0.000 1.023 212 L CA 0.218 55.059 54.840 0.002 0.000 0.812 212 L CB 1.202 43.258 42.059 -0.005 0.000 1.223 212 L HN 0.552 nan 8.230 nan 0.000 0.421 213 I N 2.899 123.464 120.570 -0.008 0.000 2.545 213 I HA 0.413 4.594 4.170 0.019 0.000 0.292 213 I C 0.033 176.135 176.117 -0.024 0.000 1.040 213 I CA -0.524 60.767 61.300 -0.015 0.000 1.068 213 I CB 2.140 40.117 38.000 -0.038 0.000 1.251 213 I HN 0.460 nan 8.210 nan 0.000 0.424 214 S N 4.550 120.219 115.700 -0.051 0.000 2.562 214 S HA 0.236 4.718 4.470 0.019 0.000 0.281 214 S C -0.397 174.153 174.600 -0.084 0.000 1.333 214 S CA -0.508 57.584 58.200 -0.179 0.000 1.052 214 S CB 0.238 63.112 63.200 -0.543 0.000 0.884 214 S HN 0.754 nan 8.310 nan 0.000 0.506 992 S N 1.760 117.478 115.700 0.030 0.000 2.320 992 S HA -0.355 4.126 4.470 0.019 0.000 0.320 992 S C 1.345 175.994 174.600 0.082 0.000 1.090 992 S CA 1.631 59.860 58.200 0.048 0.000 1.631 992 S CB -1.243 61.989 63.200 0.053 0.000 1.389 992 S HN 0.968 nan 8.310 nan 0.000 0.474 993 H N 0.000 119.068 119.070 -0.004 0.000 2.539 993 H HA 0.000 4.567 4.556 0.019 0.000 0.296 993 H CA 0.000 56.049 56.048 0.002 0.000 1.023 993 H CB 0.000 29.765 29.762 0.005 0.000 1.292 993 H HN 0.000 nan 8.280 nan 0.000 0.496