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 2c39_1_A DATA FIRST_RESID 1 DATA SEQUENCE MSSTPSNQNI IPIIKKESIV SLFEKGIRQD GRKLTDYRPL SITLDYAKKA DATA SEQUENCE DGSALVKLGT TMVLAGTKLE IDKPYEDTPN QGNLIVNVEL LPXXXXXXXX DATA SEQUENCE XXXDENAIEL ARVVDRSLRD SKALDLTKLV IEPGKSVWTV WLDVYVLDYG DATA SEQUENCE GNVLDACTLA SVAALYNTKV YKVEQXXXXI SVNKNEVVGK LPLNYPVVTI DATA SEQUENCE SVAKVDKYLV VDPDLDEESI MDAKISFSYT PDLKIVGIQK SGKGSMSLQD DATA SEQUENCE IDQAENTARS TAVKLLEELK KHLGI 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 0.000 176.298 176.300 -0.003 0.000 1.140 1 M CA 0.000 55.298 55.300 -0.003 0.000 0.988 1 M CB 0.000 32.598 32.600 -0.003 0.000 1.302 2 S N 3.142 118.840 115.700 -0.004 0.000 2.438 2 S HA 0.864 5.332 4.470 -0.003 0.000 0.293 2 S C -0.622 173.975 174.600 -0.005 0.000 1.141 2 S CA 0.008 58.205 58.200 -0.004 0.000 1.080 2 S CB 0.618 63.815 63.200 -0.004 0.000 0.978 2 S HN 0.746 nan 8.310 nan 0.000 0.479 3 S N 3.318 119.015 115.700 -0.006 0.000 2.568 3 S HA 0.534 5.002 4.470 -0.003 0.000 0.293 3 S C -0.447 174.148 174.600 -0.008 0.000 1.089 3 S CA -0.943 57.254 58.200 -0.006 0.000 0.945 3 S CB 0.961 64.157 63.200 -0.006 0.000 1.077 3 S HN 0.641 nan 8.310 nan 0.000 0.485 4 T N 4.191 118.740 114.554 -0.007 0.000 2.822 4 T HA 0.179 4.527 4.350 -0.003 0.000 0.288 4 T C -2.081 172.612 174.700 -0.012 0.000 0.991 4 T CA -0.316 61.779 62.100 -0.009 0.000 1.176 4 T CB -0.833 68.031 68.868 -0.008 0.000 0.951 4 T HN 0.551 nan 8.240 nan 0.000 0.526 5 P HA 0.133 nan 4.420 nan 0.000 0.267 5 P C 0.668 177.956 177.300 -0.021 0.000 1.209 5 P CA -0.303 62.785 63.100 -0.021 0.000 0.763 5 P CB 0.818 32.501 31.700 -0.028 0.000 0.816 6 S N 1.693 117.381 115.700 -0.020 0.000 2.562 6 S HA -0.102 4.366 4.470 -0.003 0.000 0.221 6 S C 0.907 175.494 174.600 -0.022 0.000 0.975 6 S CA 0.242 58.431 58.200 -0.018 0.000 0.918 6 S CB -1.029 62.162 63.200 -0.015 0.000 0.772 6 S HN 0.599 nan 8.310 nan 0.000 0.531 7 N N 0.718 119.400 118.700 -0.029 0.000 2.375 7 N HA 0.224 4.962 4.740 -0.003 0.000 0.220 7 N C 0.447 175.932 175.510 -0.041 0.000 1.170 7 N CA 0.267 53.295 53.050 -0.037 0.000 0.833 7 N CB -0.694 37.765 38.487 -0.046 0.000 1.069 7 N HN 0.512 nan 8.380 nan 0.000 0.479 8 Q N 1.132 120.913 119.800 -0.032 0.000 2.348 8 Q HA -0.049 4.289 4.340 -0.003 0.000 0.280 8 Q C -0.203 175.780 176.000 -0.029 0.000 1.239 8 Q CA 0.134 55.920 55.803 -0.029 0.000 0.967 8 Q CB -0.783 27.943 28.738 -0.020 0.000 1.307 8 Q HN 0.444 nan 8.270 nan 0.000 0.441 9 N N 1.610 120.289 118.700 -0.036 0.000 2.549 9 N HA 0.339 5.077 4.740 -0.003 0.000 0.267 9 N C -0.239 175.258 175.510 -0.023 0.000 1.182 9 N CA 0.335 53.365 53.050 -0.033 0.000 1.019 9 N CB -0.211 38.249 38.487 -0.044 0.000 1.380 9 N HN 0.821 nan 8.380 nan 0.000 0.505 10 I N 2.295 122.854 120.570 -0.018 0.000 2.634 10 I HA 0.325 4.493 4.170 -0.003 0.000 0.284 10 I C 0.540 176.650 176.117 -0.013 0.000 1.124 10 I CA -0.373 60.919 61.300 -0.014 0.000 1.417 10 I CB 0.129 38.121 38.000 -0.012 0.000 1.396 10 I HN 0.605 nan 8.210 nan 0.000 0.571 11 I N 6.969 127.532 120.570 -0.011 0.000 2.410 11 I HA 0.642 4.810 4.170 -0.003 0.000 0.286 11 I C -2.222 173.887 176.117 -0.014 0.000 1.009 11 I CA -2.012 59.281 61.300 -0.013 0.000 1.111 11 I CB 1.745 39.738 38.000 -0.012 0.000 1.262 11 I HN 0.662 nan 8.210 nan 0.000 0.443 12 P HA 0.114 nan 4.420 nan 0.000 0.267 12 P C 0.834 178.123 177.300 -0.018 0.000 1.195 12 P CA 0.019 63.110 63.100 -0.015 0.000 0.773 12 P CB 0.620 32.311 31.700 -0.015 0.000 0.837 13 I N 0.671 121.232 120.570 -0.015 0.000 2.361 13 I HA -0.226 3.942 4.170 -0.003 0.000 0.251 13 I C 1.711 177.815 176.117 -0.022 0.000 1.133 13 I CA 1.214 62.505 61.300 -0.016 0.000 1.413 13 I CB -0.542 37.452 38.000 -0.011 0.000 1.073 13 I HN 0.297 nan 8.210 nan 0.000 0.424 14 I N 0.916 121.473 120.570 -0.021 0.000 2.252 14 I HA -0.242 3.926 4.170 -0.003 0.000 0.245 14 I C 2.530 178.627 176.117 -0.035 0.000 1.102 14 I CA 1.522 62.807 61.300 -0.024 0.000 1.385 14 I CB -0.556 37.432 38.000 -0.020 0.000 1.064 14 I HN 0.096 nan 8.210 nan 0.000 0.414 15 K N 1.190 121.569 120.400 -0.035 0.000 2.148 15 K HA -0.193 4.125 4.320 -0.003 0.000 0.204 15 K C 2.241 178.801 176.600 -0.067 0.000 1.050 15 K CA 1.245 57.504 56.287 -0.046 0.000 0.942 15 K CB -0.024 32.454 32.500 -0.037 0.000 0.724 15 K HN 0.132 nan 8.250 nan 0.000 0.446 16 K N 0.848 121.212 120.400 -0.060 0.000 2.057 16 K HA -0.173 4.145 4.320 -0.003 0.000 0.207 16 K C 1.600 178.137 176.600 -0.104 0.000 1.049 16 K CA 1.668 57.908 56.287 -0.077 0.000 0.931 16 K CB 0.060 32.532 32.500 -0.045 0.000 0.714 16 K HN 0.264 nan 8.250 nan 0.000 0.440 17 E N -0.000 120.156 120.200 -0.073 0.000 2.204 17 E HA -0.103 4.245 4.350 -0.003 0.000 0.194 17 E C 1.930 178.474 176.600 -0.094 0.000 0.989 17 E CA 1.028 57.387 56.400 -0.068 0.000 0.824 17 E CB 0.141 29.818 29.700 -0.038 0.000 0.756 17 E HN 0.302 nan 8.360 nan 0.000 0.477 18 S N 1.117 116.757 115.700 -0.100 0.000 2.368 18 S HA -0.097 4.371 4.470 -0.003 0.000 0.224 18 S C 2.103 176.599 174.600 -0.172 0.000 1.029 18 S CA 0.773 58.910 58.200 -0.105 0.000 0.988 18 S CB -0.167 62.984 63.200 -0.082 0.000 0.838 18 S HN 0.189 nan 8.310 nan 0.000 0.462 19 I N 1.290 121.712 120.570 -0.247 0.000 2.315 19 I HA -0.089 4.079 4.170 -0.003 0.000 0.248 19 I C 2.167 177.826 176.117 -0.762 0.000 1.117 19 I CA 0.715 61.748 61.300 -0.446 0.000 1.404 19 I CB -0.438 37.296 38.000 -0.443 0.000 1.071 19 I HN 0.122 nan 8.210 nan 0.000 0.419 20 V N 0.045 119.637 119.914 -0.536 0.000 2.427 20 V HA -0.233 3.885 4.120 -0.003 0.000 0.248 20 V C 2.511 178.471 176.094 -0.223 0.000 1.051 20 V CA 1.959 64.017 62.300 -0.403 0.000 1.048 20 V CB -0.440 31.323 31.823 -0.100 0.000 0.666 20 V HN 0.364 nan 8.190 nan 0.000 0.456 21 S N -0.026 115.581 115.700 -0.155 0.000 2.399 21 S HA -0.098 4.370 4.470 -0.003 0.000 0.231 21 S C 1.840 176.390 174.600 -0.084 0.000 1.022 21 S CA 1.357 59.509 58.200 -0.080 0.000 0.983 21 S CB -0.276 62.889 63.200 -0.058 0.000 0.803 21 S HN 0.471 nan 8.310 nan 0.000 0.480 22 L N -0.210 120.938 121.223 -0.124 0.000 2.131 22 L HA 0.009 4.347 4.340 -0.003 0.000 0.206 22 L C 2.041 178.928 176.870 0.030 0.000 1.087 22 L CA 0.777 55.589 54.840 -0.046 0.000 0.767 22 L CB -0.443 41.595 42.059 -0.035 0.000 0.917 22 L HN 0.238 nan 8.230 nan 0.000 0.441 23 F N 0.627 120.396 119.950 -0.302 0.000 2.171 23 F HA -0.223 4.302 4.527 -0.003 0.000 0.300 23 F C 2.604 177.979 175.800 -0.708 0.000 1.090 23 F CA 1.226 58.891 58.000 -0.558 0.000 1.293 23 F CB -0.844 37.654 39.000 -0.837 0.000 1.013 23 F HN 0.259 nan 8.300 nan 0.000 0.486 24 E N 0.450 120.447 120.200 -0.339 0.000 2.333 24 E HA -0.184 4.164 4.350 -0.003 0.000 0.198 24 E C 1.035 177.625 176.600 -0.016 0.000 1.007 24 E CA 0.877 57.220 56.400 -0.095 0.000 0.845 24 E CB 0.098 29.834 29.700 0.059 0.000 0.766 24 E HN 0.199 nan 8.360 nan 0.000 0.507 25 K N -0.774 119.604 120.400 -0.036 0.000 2.414 25 K HA 0.150 4.468 4.320 -0.003 0.000 0.204 25 K C 0.829 177.419 176.600 -0.016 0.000 1.026 25 K CA 0.534 56.816 56.287 -0.009 0.000 1.108 25 K CB 0.999 33.497 32.500 -0.003 0.000 0.855 25 K HN 0.208 nan 8.250 nan 0.000 0.517 26 G N 2.206 110.979 108.800 -0.047 0.000 2.168 26 G HA2 -0.291 3.667 3.960 -0.003 0.000 0.257 26 G HA3 -0.291 3.667 3.960 -0.003 0.000 0.257 26 G C 0.056 174.930 174.900 -0.043 0.000 0.997 26 G CA 0.621 45.687 45.100 -0.057 0.000 0.708 26 G HN 0.434 nan 8.290 nan 0.000 0.520 27 I N -0.904 119.662 120.570 -0.005 0.000 2.892 27 I HA 0.770 4.938 4.170 -0.003 0.000 0.306 27 I C 0.277 176.450 176.117 0.092 0.000 1.078 27 I CA -1.596 59.715 61.300 0.018 0.000 1.032 27 I CB 1.252 39.260 38.000 0.015 0.000 1.229 27 I HN 0.114 nan 8.210 nan 0.000 0.435 28 R N 3.044 123.595 120.500 0.085 0.000 2.923 28 R HA 0.515 4.853 4.340 -0.003 0.000 0.252 28 R C 0.751 177.103 176.300 0.088 0.000 1.130 28 R CA -0.020 56.179 56.100 0.165 0.000 1.043 28 R CB 0.634 31.023 30.300 0.149 0.000 1.205 28 R HN 0.718 nan 8.270 nan 0.000 0.495 29 Q N 1.183 121.032 119.800 0.082 0.000 1.985 29 Q HA -0.223 4.115 4.340 -0.003 0.000 0.207 29 Q C 1.349 177.367 176.000 0.030 0.000 0.996 29 Q CA 2.587 58.411 55.803 0.035 0.000 0.851 29 Q CB -1.200 27.552 28.738 0.023 0.000 0.921 29 Q HN 0.833 nan 8.270 nan 0.000 0.418 30 D N -2.441 117.980 120.400 0.035 0.000 2.392 30 D HA 0.269 4.907 4.640 -0.003 0.000 0.228 30 D C 1.274 177.586 176.300 0.020 0.000 1.003 30 D CA 1.332 55.347 54.000 0.024 0.000 0.917 30 D CB -0.264 40.550 40.800 0.023 0.000 0.890 30 D HN 1.041 nan 8.370 nan 0.000 0.532 31 G N 0.382 109.195 108.800 0.021 0.000 2.232 31 G HA2 -0.293 3.665 3.960 -0.003 0.000 0.226 31 G HA3 -0.293 3.665 3.960 -0.003 0.000 0.226 31 G C 0.421 175.326 174.900 0.010 0.000 0.996 31 G CA -0.036 45.073 45.100 0.015 0.000 0.626 31 G HN 0.701 nan 8.290 nan 0.000 0.509 32 R N 1.049 121.553 120.500 0.007 0.000 2.615 32 R HA 0.626 4.964 4.340 -0.003 0.000 0.270 32 R C 0.137 176.424 176.300 -0.021 0.000 1.081 32 R CA -0.254 55.843 56.100 -0.005 0.000 1.154 32 R CB 0.867 31.163 30.300 -0.006 0.000 1.063 32 R HN 0.222 nan 8.270 nan 0.000 0.519 33 K N 0.920 121.303 120.400 -0.030 0.000 2.180 33 K HA 0.066 4.384 4.320 -0.003 0.000 0.251 33 K C 1.358 177.902 176.600 -0.093 0.000 1.014 33 K CA -0.323 55.933 56.287 -0.051 0.000 0.913 33 K CB 0.514 32.992 32.500 -0.036 0.000 1.008 33 K HN 0.502 nan 8.250 nan 0.000 0.490 34 L N 0.949 122.091 121.223 -0.135 0.000 2.263 34 L HA -0.205 4.133 4.340 -0.003 0.000 0.216 34 L C 1.893 178.672 176.870 -0.152 0.000 1.111 34 L CA 1.564 56.276 54.840 -0.214 0.000 0.773 34 L CB -0.762 41.160 42.059 -0.228 0.000 0.906 34 L HN 0.837 nan 8.230 nan 0.000 0.439 35 T N -6.172 108.328 114.554 -0.090 0.000 3.044 35 T HA 0.144 4.492 4.350 -0.003 0.000 0.260 35 T C 0.357 175.041 174.700 -0.026 0.000 1.019 35 T CA -0.574 61.492 62.100 -0.056 0.000 0.921 35 T CB 0.016 68.864 68.868 -0.032 0.000 1.053 35 T HN -0.053 nan 8.240 nan 0.000 0.533 36 D N 1.380 121.759 120.400 -0.035 0.000 2.302 36 D HA 0.334 4.972 4.640 -0.003 0.000 0.248 36 D C -0.623 175.676 176.300 -0.001 0.000 1.094 36 D CA -0.343 53.665 54.000 0.012 0.000 0.897 36 D CB 0.657 41.461 40.800 0.006 0.000 1.200 36 D HN 0.248 nan 8.370 nan 0.000 0.429 37 Y N 0.938 121.232 120.300 -0.010 0.000 2.300 37 Y HA 0.170 4.718 4.550 -0.003 0.000 0.328 37 Y C 1.511 177.411 175.900 0.000 0.000 1.270 37 Y CA 0.004 58.103 58.100 -0.002 0.000 1.352 37 Y CB 0.805 39.266 38.460 0.002 0.000 1.286 37 Y HN 0.092 nan 8.280 nan 0.000 0.536 38 R N 2.414 123.000 120.500 0.142 0.000 2.726 38 R HA 0.188 4.526 4.340 -0.003 0.000 0.272 38 R C -2.355 174.019 176.300 0.123 0.000 1.097 38 R CA -1.533 54.625 56.100 0.097 0.000 1.198 38 R CB -0.282 30.052 30.300 0.056 0.000 1.114 38 R HN 0.399 nan 8.270 nan 0.000 0.550 39 P HA -0.058 nan 4.420 nan 0.000 0.265 39 P C -1.209 176.126 177.300 0.058 0.000 1.193 39 P CA 0.156 63.294 63.100 0.063 0.000 0.765 39 P CB 0.421 32.147 31.700 0.043 0.000 0.823 40 L N 3.086 124.344 121.223 0.058 0.000 2.343 40 L HA 0.490 4.828 4.340 -0.003 0.000 0.278 40 L C -0.624 176.233 176.870 -0.022 0.000 0.996 40 L CA 0.053 54.901 54.840 0.015 0.000 0.831 40 L CB 1.418 43.485 42.059 0.013 0.000 1.232 40 L HN 0.145 nan 8.230 nan 0.000 0.413 41 S N 5.809 121.450 115.700 -0.098 0.000 2.454 41 S HA 0.752 5.220 4.470 -0.003 0.000 0.306 41 S C -0.568 173.858 174.600 -0.290 0.000 1.100 41 S CA -0.384 57.736 58.200 -0.133 0.000 1.087 41 S CB 1.068 64.235 63.200 -0.055 0.000 1.019 41 S HN 0.519 nan 8.310 nan 0.000 0.480 42 I N 2.537 122.852 120.570 -0.424 0.000 2.478 42 I HA 0.311 4.479 4.170 -0.003 0.000 0.287 42 I C -0.551 175.507 176.117 -0.099 0.000 1.042 42 I CA -0.412 60.701 61.300 -0.312 0.000 1.067 42 I CB 2.298 40.031 38.000 -0.444 0.000 1.233 42 I HN 0.416 nan 8.210 nan 0.000 0.431 43 T N 6.937 121.453 114.554 -0.064 0.000 2.772 43 T HA 0.526 4.874 4.350 -0.003 0.000 0.288 43 T C -0.048 174.683 174.700 0.052 0.000 0.994 43 T CA -0.440 61.670 62.100 0.017 0.000 0.951 43 T CB 0.745 69.624 68.868 0.019 0.000 0.933 43 T HN 0.261 nan 8.240 nan 0.000 0.447 44 L N 2.804 124.070 121.223 0.072 0.000 2.395 44 L HA 0.339 4.677 4.340 -0.003 0.000 0.269 44 L C 0.810 177.742 176.870 0.103 0.000 1.133 44 L CA -0.226 54.660 54.840 0.077 0.000 0.812 44 L CB 0.379 42.477 42.059 0.065 0.000 1.125 44 L HN 0.728 nan 8.230 nan 0.000 0.452 45 D N 0.550 121.009 120.400 0.098 0.000 2.716 45 D HA -0.299 4.339 4.640 -0.003 0.000 0.239 45 D C 0.183 176.545 176.300 0.102 0.000 1.125 45 D CA 0.780 54.828 54.000 0.081 0.000 0.681 45 D CB -0.982 39.850 40.800 0.053 0.000 1.070 45 D HN 0.553 nan 8.370 nan 0.000 0.432 46 Y N 0.319 120.622 120.300 0.006 0.000 2.231 46 Y HA 0.374 4.922 4.550 -0.003 0.000 0.294 46 Y C 1.416 177.314 175.900 -0.004 0.000 1.120 46 Y CA 1.277 59.378 58.100 0.002 0.000 1.141 46 Y CB 0.065 38.525 38.460 -0.000 0.000 1.022 46 Y HN 0.276 nan 8.280 nan 0.000 0.523 47 A N 1.680 124.533 122.820 0.056 0.000 2.343 47 A HA 0.238 4.556 4.320 -0.003 0.000 0.305 47 A C 0.950 178.513 177.584 -0.035 0.000 1.308 47 A CA -0.570 51.449 52.037 -0.030 0.000 0.949 47 A CB 0.171 19.185 19.000 0.023 0.000 1.148 47 A HN 0.313 nan 8.150 nan 0.000 0.545 48 K N 2.124 122.479 120.400 -0.074 0.000 2.211 48 K HA -0.069 4.249 4.320 -0.003 0.000 0.203 48 K C 1.082 177.674 176.600 -0.014 0.000 1.050 48 K CA 1.349 57.610 56.287 -0.043 0.000 0.945 48 K CB 0.028 32.491 32.500 -0.062 0.000 0.732 48 K HN 0.680 nan 8.250 nan 0.000 0.451 49 K N 0.555 120.943 120.400 -0.020 0.000 2.426 49 K HA 0.130 4.448 4.320 -0.003 0.000 0.193 49 K C 0.504 177.113 176.600 0.015 0.000 1.028 49 K CA -0.118 56.165 56.287 -0.007 0.000 1.047 49 K CB 0.398 32.884 32.500 -0.023 0.000 0.821 49 K HN 0.062 nan 8.250 nan 0.000 0.513 50 A N 0.857 123.687 122.820 0.018 0.000 2.366 50 A HA 0.025 4.343 4.320 -0.003 0.000 0.249 50 A C 0.220 177.843 177.584 0.064 0.000 1.084 50 A CA -0.180 51.880 52.037 0.038 0.000 0.794 50 A CB 0.298 19.318 19.000 0.033 0.000 1.034 50 A HN 0.121 nan 8.150 nan 0.000 0.491 51 D N -0.106 120.339 120.400 0.075 0.000 2.183 51 D HA 0.268 4.906 4.640 -0.003 0.000 0.203 51 D C 0.802 177.105 176.300 0.005 0.000 0.969 51 D CA 2.130 56.172 54.000 0.069 0.000 0.842 51 D CB 0.157 40.980 40.800 0.037 0.000 0.957 51 D HN 0.797 nan 8.370 nan 0.000 0.484 52 G N -1.144 107.664 108.800 0.014 0.000 2.752 52 G HA2 0.501 4.459 3.960 -0.003 0.000 0.298 52 G HA3 0.501 4.459 3.960 -0.003 0.000 0.298 52 G C -1.189 173.733 174.900 0.037 0.000 1.434 52 G CA -0.409 44.699 45.100 0.012 0.000 1.004 52 G HN 0.078 nan 8.290 nan 0.000 0.560 53 S N -0.431 115.300 115.700 0.052 0.000 2.618 53 S HA 0.963 5.431 4.470 -0.003 0.000 0.277 53 S C -0.547 174.100 174.600 0.078 0.000 1.138 53 S CA -0.347 57.895 58.200 0.070 0.000 0.844 53 S CB 2.222 65.473 63.200 0.085 0.000 1.127 53 S HN 2.365 nan 8.310 nan 0.000 0.474 54 A N 0.728 123.591 122.820 0.072 0.000 2.488 54 A HA 0.690 5.009 4.320 -0.003 0.000 0.295 54 A C -1.637 175.950 177.584 0.006 0.000 1.045 54 A CA -0.580 51.484 52.037 0.045 0.000 0.703 54 A CB 1.390 20.407 19.000 0.029 0.000 1.271 54 A HN 1.283 nan 8.150 nan 0.000 0.400 55 L N 3.304 124.493 121.223 -0.056 0.000 2.280 55 L HA 0.737 5.075 4.340 -0.003 0.000 0.287 55 L C -1.135 175.641 176.870 -0.157 0.000 1.023 55 L CA -0.296 54.441 54.840 -0.172 0.000 0.819 55 L CB 1.422 43.197 42.059 -0.472 0.000 1.212 55 L HN 0.435 nan 8.230 nan 0.000 0.420 56 V N 5.551 125.392 119.914 -0.122 0.000 2.417 56 V HA 0.475 4.593 4.120 -0.003 0.000 0.291 56 V C -0.212 175.820 176.094 -0.104 0.000 1.024 56 V CA -0.715 61.514 62.300 -0.118 0.000 0.861 56 V CB 1.675 33.445 31.823 -0.088 0.000 0.985 56 V HN 0.666 nan 8.190 nan 0.000 0.436 57 K N 4.750 125.087 120.400 -0.104 0.000 2.449 57 K HA 0.528 4.846 4.320 -0.003 0.000 0.257 57 K C -1.205 175.369 176.600 -0.044 0.000 0.989 57 K CA -0.654 55.592 56.287 -0.068 0.000 0.916 57 K CB 1.669 34.132 32.500 -0.062 0.000 1.136 57 K HN 0.412 nan 8.250 nan 0.000 0.439 58 L N 3.548 124.758 121.223 -0.021 0.000 2.301 58 L HA 0.414 4.752 4.340 -0.003 0.000 0.278 58 L C 0.577 177.459 176.870 0.021 0.000 1.022 58 L CA 0.765 55.617 54.840 0.020 0.000 0.854 58 L CB 0.417 42.507 42.059 0.051 0.000 1.226 58 L HN 0.877 nan 8.230 nan 0.000 0.429 59 G N 3.575 112.390 108.800 0.026 0.000 2.591 59 G HA2 -0.432 3.526 3.960 -0.003 0.000 0.298 59 G HA3 -0.432 3.526 3.960 -0.003 0.000 0.298 59 G C 0.708 175.613 174.900 0.009 0.000 1.195 59 G CA 0.714 45.825 45.100 0.019 0.000 0.989 59 G HN 1.082 nan 8.290 nan 0.000 0.551 60 T N -1.656 112.904 114.554 0.010 0.000 3.081 60 T HA 0.371 4.719 4.350 -0.003 0.000 0.250 60 T C 1.149 175.850 174.700 0.002 0.000 1.100 60 T CA 1.466 63.572 62.100 0.011 0.000 1.038 60 T CB -0.111 68.770 68.868 0.023 0.000 0.962 60 T HN 0.831 nan 8.240 nan 0.000 0.516 61 T N 3.627 118.173 114.554 -0.013 0.000 2.888 61 T HA 0.439 4.787 4.350 -0.003 0.000 0.301 61 T C -0.215 174.459 174.700 -0.044 0.000 1.001 61 T CA 0.121 62.194 62.100 -0.045 0.000 1.147 61 T CB 0.330 69.150 68.868 -0.080 0.000 0.931 61 T HN 0.303 nan 8.240 nan 0.000 0.541 62 M N 3.428 123.001 119.600 -0.044 0.000 2.197 62 M HA 0.453 4.931 4.480 -0.003 0.000 0.301 62 M C -1.175 175.102 176.300 -0.037 0.000 0.987 62 M CA -0.869 54.403 55.300 -0.045 0.000 0.921 62 M CB 2.201 34.777 32.600 -0.040 0.000 1.569 62 M HN 0.276 nan 8.290 nan 0.000 0.431 63 V N 4.102 123.992 119.914 -0.040 0.000 2.604 63 V HA 0.540 4.658 4.120 -0.003 0.000 0.305 63 V C -1.001 175.090 176.094 -0.006 0.000 1.043 63 V CA -0.817 61.478 62.300 -0.009 0.000 0.888 63 V CB 2.345 34.160 31.823 -0.013 0.000 0.995 63 V HN 0.699 nan 8.190 nan 0.000 0.429 64 L N 4.660 125.910 121.223 0.046 0.000 2.325 64 L HA 0.922 5.261 4.340 -0.003 0.000 0.281 64 L C -0.011 176.917 176.870 0.098 0.000 1.004 64 L CA -0.095 54.773 54.840 0.047 0.000 0.823 64 L CB 1.150 43.240 42.059 0.052 0.000 1.236 64 L HN 0.782 nan 8.230 nan 0.000 0.415 65 A N 3.379 126.245 122.820 0.077 0.000 2.350 65 A HA 0.946 5.264 4.320 -0.003 0.000 0.324 65 A C -0.262 177.370 177.584 0.080 0.000 1.118 65 A CA -0.001 52.093 52.037 0.095 0.000 0.783 65 A CB 1.413 20.462 19.000 0.082 0.000 1.236 65 A HN 0.936 nan 8.150 nan 0.000 0.457 66 G N 0.366 109.216 108.800 0.084 0.000 2.682 66 G HA2 0.620 4.578 3.960 -0.003 0.000 0.300 66 G HA3 0.620 4.578 3.960 -0.003 0.000 0.300 66 G C -0.474 174.476 174.900 0.085 0.000 1.391 66 G CA 0.071 45.211 45.100 0.067 0.000 0.990 66 G HN 1.177 nan 8.290 nan 0.000 0.501 67 T N -1.366 113.231 114.554 0.073 0.000 2.925 67 T HA 0.783 5.131 4.350 -0.003 0.000 0.285 67 T C -0.529 174.232 174.700 0.102 0.000 1.021 67 T CA -0.854 61.299 62.100 0.090 0.000 1.042 67 T CB 2.342 71.234 68.868 0.041 0.000 1.037 67 T HN 0.431 nan 8.240 nan 0.000 0.481 68 K N 1.554 122.056 120.400 0.169 0.000 2.565 68 K HA 0.601 4.919 4.320 -0.003 0.000 0.249 68 K C -1.747 175.025 176.600 0.287 0.000 0.958 68 K CA -0.624 55.773 56.287 0.184 0.000 0.806 68 K CB 1.175 33.761 32.500 0.142 0.000 1.194 68 K HN 0.485 nan 8.250 nan 0.000 0.434 69 L N 2.683 124.038 121.223 0.219 0.000 2.325 69 L HA 0.545 4.883 4.340 -0.003 0.000 0.279 69 L C -0.220 176.907 176.870 0.427 0.000 1.054 69 L CA 0.137 55.121 54.840 0.240 0.000 0.804 69 L CB 1.406 43.422 42.059 -0.071 0.000 1.200 69 L HN 0.661 nan 8.230 nan 0.000 0.436 70 E N 2.398 122.925 120.200 0.545 0.000 2.408 70 E HA 0.504 4.852 4.350 -0.003 0.000 0.275 70 E C -1.303 175.528 176.600 0.385 0.000 0.935 70 E CA -0.752 55.937 56.400 0.483 0.000 0.775 70 E CB 2.650 32.635 29.700 0.475 0.000 1.277 70 E HN 0.339 nan 8.360 nan 0.000 0.455 71 I N 2.257 122.910 120.570 0.139 0.000 2.307 71 I HA 0.249 4.417 4.170 -0.003 0.000 0.289 71 I C -0.557 175.535 176.117 -0.042 0.000 1.021 71 I CA -0.207 61.030 61.300 -0.105 0.000 1.224 71 I CB 0.715 38.536 38.000 -0.298 0.000 1.376 71 I HN 0.218 nan 8.210 nan 0.000 0.470 72 D N 5.143 125.502 120.400 -0.068 0.000 2.419 72 D HA 0.341 4.979 4.640 -0.003 0.000 0.234 72 D C 0.061 176.274 176.300 -0.145 0.000 1.014 72 D CA -0.543 53.415 54.000 -0.070 0.000 0.919 72 D CB 1.765 42.527 40.800 -0.063 0.000 1.366 72 D HN 0.375 nan 8.370 nan 0.000 0.490 73 K N 1.613 121.942 120.400 -0.117 0.000 2.412 73 K HA 0.297 4.615 4.320 -0.003 0.000 0.281 73 K C -2.294 174.156 176.600 -0.250 0.000 1.027 73 K CA -1.104 55.103 56.287 -0.132 0.000 0.989 73 K CB -0.739 31.726 32.500 -0.059 0.000 0.935 73 K HN 0.262 nan 8.250 nan 0.000 0.475 74 P HA 0.081 nan 4.420 nan 0.000 0.269 74 P C -0.860 176.295 177.300 -0.242 0.000 1.209 74 P CA -0.210 62.693 63.100 -0.329 0.000 0.776 74 P CB 0.124 31.718 31.700 -0.178 0.000 0.876 75 Y N -0.564 119.725 120.300 -0.019 0.000 2.411 75 Y HA 0.178 4.727 4.550 -0.003 0.000 0.333 75 Y C 2.384 178.277 175.900 -0.012 0.000 1.186 75 Y CA 0.472 58.564 58.100 -0.013 0.000 1.381 75 Y CB -1.013 37.438 38.460 -0.015 0.000 1.273 75 Y HN 0.527 nan 8.280 nan 0.000 0.546 76 E N 1.567 121.857 120.200 0.150 0.000 2.187 76 E HA -0.268 4.080 4.350 -0.003 0.000 0.199 76 E C 1.692 178.326 176.600 0.057 0.000 1.004 76 E CA 1.982 58.427 56.400 0.074 0.000 0.813 76 E CB -1.379 28.357 29.700 0.059 0.000 0.736 76 E HN 0.890 nan 8.360 nan 0.000 0.468 77 D N 0.194 120.638 120.400 0.073 0.000 2.103 77 D HA -0.024 4.614 4.640 -0.003 0.000 0.199 77 D C 1.882 178.208 176.300 0.044 0.000 0.978 77 D CA 1.723 55.753 54.000 0.051 0.000 0.829 77 D CB -0.486 40.343 40.800 0.048 0.000 0.981 77 D HN 0.719 nan 8.370 nan 0.000 0.464 78 T N -1.878 112.711 114.554 0.059 0.000 3.254 78 T HA 0.517 4.865 4.350 -0.003 0.000 0.385 78 T C -2.376 172.327 174.700 0.005 0.000 1.528 78 T CA -1.215 60.904 62.100 0.033 0.000 1.212 78 T CB 1.533 70.427 68.868 0.043 0.000 1.145 78 T HN 0.010 nan 8.240 nan 0.000 0.631 79 P HA 0.099 nan 4.420 nan 0.000 0.224 79 P C 0.793 178.072 177.300 -0.034 0.000 1.157 79 P CA 0.447 63.534 63.100 -0.021 0.000 0.799 79 P CB 0.205 31.898 31.700 -0.012 0.000 0.809 80 N N 0.081 118.766 118.700 -0.025 0.000 2.453 80 N HA 0.142 4.880 4.740 -0.003 0.000 0.270 80 N C -0.351 175.142 175.510 -0.028 0.000 1.195 80 N CA 0.143 53.177 53.050 -0.028 0.000 0.902 80 N CB 0.190 38.665 38.487 -0.019 0.000 1.186 80 N HN 0.254 nan 8.380 nan 0.000 0.510 81 Q N -0.899 118.879 119.800 -0.038 0.000 2.372 81 Q HA 0.512 4.850 4.340 -0.003 0.000 0.273 81 Q C 0.107 176.071 176.000 -0.059 0.000 1.078 81 Q CA -0.917 54.864 55.803 -0.035 0.000 0.806 81 Q CB 2.358 31.083 28.738 -0.022 0.000 1.332 81 Q HN 0.225 nan 8.270 nan 0.000 0.435 82 G N 1.499 110.276 108.800 -0.039 0.000 2.621 82 G HA2 0.243 4.201 3.960 -0.003 0.000 0.271 82 G HA3 0.243 4.201 3.960 -0.003 0.000 0.271 82 G C -0.325 174.536 174.900 -0.065 0.000 1.236 82 G CA -0.330 44.745 45.100 -0.041 0.000 0.958 82 G HN 0.524 nan 8.290 nan 0.000 0.512 83 N N -0.917 117.731 118.700 -0.087 0.000 2.314 83 N HA 0.461 5.199 4.740 -0.003 0.000 0.304 83 N C -1.414 174.021 175.510 -0.124 0.000 1.073 83 N CA -0.494 52.495 53.050 -0.101 0.000 0.822 83 N CB 2.473 40.872 38.487 -0.147 0.000 1.280 83 N HN 0.331 nan 8.380 nan 0.000 0.489 84 L N 2.082 123.240 121.223 -0.107 0.000 2.349 84 L HA 0.614 4.952 4.340 -0.003 0.000 0.278 84 L C -1.342 175.448 176.870 -0.134 0.000 0.996 84 L CA -0.358 54.411 54.840 -0.118 0.000 0.825 84 L CB 0.913 42.934 42.059 -0.062 0.000 1.243 84 L HN 0.488 nan 8.230 nan 0.000 0.412 85 I N 6.180 126.631 120.570 -0.197 0.000 2.420 85 I HA 0.364 4.532 4.170 -0.003 0.000 0.282 85 I C -0.617 175.514 176.117 0.024 0.000 1.019 85 I CA -0.728 60.489 61.300 -0.139 0.000 1.130 85 I CB 1.718 39.498 38.000 -0.367 0.000 1.262 85 I HN 0.275 nan 8.210 nan 0.000 0.454 86 V N 5.456 125.396 119.914 0.044 0.000 2.607 86 V HA 0.361 4.479 4.120 -0.003 0.000 0.289 86 V C -0.161 175.996 176.094 0.106 0.000 1.053 86 V CA -0.449 61.898 62.300 0.080 0.000 0.996 86 V CB 1.644 33.497 31.823 0.050 0.000 0.995 86 V HN 0.757 nan 8.190 nan 0.000 0.476 87 N N 2.626 121.402 118.700 0.127 0.000 2.478 87 N HA 0.550 5.288 4.740 -0.003 0.000 0.291 87 N C -1.454 174.103 175.510 0.079 0.000 1.090 87 N CA -0.336 52.783 53.050 0.116 0.000 0.911 87 N CB 1.956 40.547 38.487 0.173 0.000 1.546 87 N HN 0.379 nan 8.380 nan 0.000 0.500 88 V N 1.009 120.937 119.914 0.023 0.000 2.581 88 V HA 0.903 5.021 4.120 -0.003 0.000 0.303 88 V C 0.050 176.069 176.094 -0.126 0.000 1.041 88 V CA -0.538 61.744 62.300 -0.031 0.000 0.907 88 V CB 1.227 33.043 31.823 -0.012 0.000 0.994 88 V HN 0.772 nan 8.190 nan 0.000 0.442 89 E N 4.207 124.241 120.200 -0.276 0.000 2.260 89 E HA 0.711 5.059 4.350 -0.003 0.000 0.266 89 E C -1.234 175.199 176.600 -0.278 0.000 0.887 89 E CA -0.613 55.559 56.400 -0.381 0.000 0.777 89 E CB 1.576 30.795 29.700 -0.802 0.000 1.205 89 E HN 0.698 nan 8.360 nan 0.000 0.414 90 L N 2.344 123.495 121.223 -0.120 0.000 2.334 90 L HA 0.529 4.867 4.340 -0.003 0.000 0.277 90 L C 1.008 177.867 176.870 -0.019 0.000 1.075 90 L CA -0.444 54.386 54.840 -0.016 0.000 0.804 90 L CB 1.206 43.307 42.059 0.069 0.000 1.174 90 L HN 0.722 nan 8.230 nan 0.000 0.438 91 L N 0.570 121.812 121.223 0.031 0.000 2.577 91 L HA 0.243 4.581 4.340 -0.003 0.000 0.225 91 L C -1.000 175.899 176.870 0.049 0.000 1.053 91 L CA -0.373 54.491 54.840 0.040 0.000 0.866 91 L CB -0.865 41.238 42.059 0.074 0.000 1.132 91 L HN 0.567 nan 8.230 nan 0.000 0.486 105 E N -1.642 118.559 120.200 0.002 0.000 1.555 105 E HA -0.016 4.333 4.350 -0.003 0.000 0.232 105 E C 0.397 177.003 176.600 0.009 0.000 1.063 105 E CA 0.132 56.535 56.400 0.004 0.000 1.393 105 E CB -0.704 28.997 29.700 0.001 0.000 4.318 105 E HN 0.201 nan 8.360 nan 0.000 0.821 106 N N 1.296 120.006 118.700 0.016 0.000 2.300 106 N HA 0.007 4.745 4.740 -0.003 0.000 0.179 106 N C 1.694 177.222 175.510 0.030 0.000 1.016 106 N CA 1.200 54.269 53.050 0.030 0.000 0.876 106 N CB 0.028 38.547 38.487 0.053 0.000 0.979 106 N HN 0.243 nan 8.380 nan 0.000 0.432 107 A N 1.954 124.786 122.820 0.021 0.000 1.858 107 A HA -0.080 4.238 4.320 -0.003 0.000 0.216 107 A C 2.311 179.898 177.584 0.006 0.000 1.190 107 A CA 0.942 52.983 52.037 0.007 0.000 0.617 107 A CB -0.760 18.232 19.000 -0.012 0.000 0.827 107 A HN 0.147 nan 8.150 nan 0.000 0.443 108 I N -0.537 120.037 120.570 0.007 0.000 2.163 108 I HA -0.284 3.884 4.170 -0.003 0.000 0.243 108 I C 2.656 178.778 176.117 0.009 0.000 1.085 108 I CA 1.871 63.176 61.300 0.009 0.000 1.347 108 I CB -0.345 37.660 38.000 0.008 0.000 1.044 108 I HN 0.520 nan 8.210 nan 0.000 0.408 109 E N 1.197 121.402 120.200 0.008 0.000 2.110 109 E HA -0.227 4.122 4.350 -0.003 0.000 0.193 109 E C 2.375 178.979 176.600 0.005 0.000 0.988 109 E CA 1.224 57.627 56.400 0.005 0.000 0.804 109 E CB -0.016 29.687 29.700 0.005 0.000 0.745 109 E HN 0.466 nan 8.360 nan 0.000 0.458 110 L N 0.371 121.600 121.223 0.010 0.000 2.046 110 L HA -0.177 4.161 4.340 -0.003 0.000 0.208 110 L C 2.664 179.540 176.870 0.010 0.000 1.077 110 L CA 1.227 56.072 54.840 0.009 0.000 0.747 110 L CB -0.390 41.674 42.059 0.009 0.000 0.896 110 L HN 0.163 nan 8.230 nan 0.000 0.432 111 A N 0.044 122.873 122.820 0.014 0.000 1.883 111 A HA -0.231 4.087 4.320 -0.003 0.000 0.217 111 A C 2.357 179.951 177.584 0.018 0.000 1.186 111 A CA 1.716 53.765 52.037 0.021 0.000 0.624 111 A CB -0.496 18.520 19.000 0.027 0.000 0.822 111 A HN 0.343 nan 8.150 nan 0.000 0.444 112 R N -0.815 119.692 120.500 0.011 0.000 2.075 112 R HA -0.051 4.287 4.340 -0.003 0.000 0.232 112 R C 2.044 178.345 176.300 0.002 0.000 1.126 112 R CA 1.339 57.442 56.100 0.006 0.000 0.963 112 R CB -0.607 29.694 30.300 0.001 0.000 0.858 112 R HN 0.384 nan 8.270 nan 0.000 0.435 113 V N 0.723 120.636 119.914 -0.001 0.000 2.343 113 V HA -0.221 3.898 4.120 -0.003 0.000 0.247 113 V C 2.362 178.457 176.094 0.001 0.000 1.051 113 V CA 1.605 63.900 62.300 -0.007 0.000 1.036 113 V CB -0.303 31.511 31.823 -0.014 0.000 0.654 113 V HN 0.120 nan 8.190 nan 0.000 0.451 114 V N 0.296 120.217 119.914 0.011 0.000 2.261 114 V HA -0.288 3.830 4.120 -0.003 0.000 0.246 114 V C 2.447 178.554 176.094 0.022 0.000 1.047 114 V CA 2.356 64.668 62.300 0.021 0.000 1.015 114 V CB -0.723 31.116 31.823 0.027 0.000 0.642 114 V HN 0.686 nan 8.190 nan 0.000 0.446 115 D N 0.141 120.552 120.400 0.019 0.000 2.127 115 D HA -0.275 4.363 4.640 -0.003 0.000 0.190 115 D C 2.355 178.662 176.300 0.013 0.000 1.000 115 D CA 1.995 56.004 54.000 0.015 0.000 0.839 115 D CB -0.103 40.704 40.800 0.012 0.000 0.955 115 D HN 0.307 nan 8.370 nan 0.000 0.446 116 R N -0.143 120.362 120.500 0.008 0.000 2.103 116 R HA -0.136 4.202 4.340 -0.003 0.000 0.242 116 R C 2.616 178.923 176.300 0.012 0.000 1.142 116 R CA 1.806 57.909 56.100 0.005 0.000 0.960 116 R CB -0.211 30.087 30.300 -0.004 0.000 0.858 116 R HN 0.281 nan 8.270 nan 0.000 0.439 117 S N -0.260 115.449 115.700 0.015 0.000 2.470 117 S HA 0.013 4.481 4.470 -0.003 0.000 0.225 117 S C 1.907 176.537 174.600 0.050 0.000 1.006 117 S CA 0.381 58.596 58.200 0.025 0.000 0.934 117 S CB -0.036 63.174 63.200 0.017 0.000 0.778 117 S HN 0.237 nan 8.310 nan 0.000 0.517 118 L N 0.399 121.649 121.223 0.044 0.000 2.240 118 L HA 0.211 4.549 4.340 -0.003 0.000 0.211 118 L C 3.052 179.944 176.870 0.037 0.000 1.106 118 L CA 0.866 55.736 54.840 0.050 0.000 0.793 118 L CB -0.249 41.831 42.059 0.035 0.000 0.927 118 L HN 0.320 nan 8.230 nan 0.000 0.446 119 R N -0.067 120.449 120.500 0.026 0.000 2.075 119 R HA -0.084 4.254 4.340 -0.003 0.000 0.220 119 R C 1.661 177.977 176.300 0.027 0.000 1.118 119 R CA 1.114 57.224 56.100 0.016 0.000 0.986 119 R CB 0.138 30.443 30.300 0.008 0.000 0.884 119 R HN 0.215 nan 8.270 nan 0.000 0.439 120 D N 0.150 120.569 120.400 0.032 0.000 2.224 120 D HA -0.103 4.535 4.640 -0.003 0.000 0.205 120 D C 1.818 178.156 176.300 0.063 0.000 0.965 120 D CA 1.494 55.516 54.000 0.036 0.000 0.852 120 D CB -0.013 40.801 40.800 0.023 0.000 0.947 120 D HN 0.289 nan 8.370 nan 0.000 0.494 121 S N 0.391 116.146 115.700 0.092 0.000 2.453 121 S HA -0.087 4.381 4.470 -0.003 0.000 0.231 121 S C 0.945 175.676 174.600 0.219 0.000 1.005 121 S CA 0.195 58.501 58.200 0.175 0.000 0.949 121 S CB -0.141 63.196 63.200 0.230 0.000 0.774 121 S HN 0.126 nan 8.310 nan 0.000 0.510 122 K N 0.244 120.703 120.400 0.099 0.000 3.069 122 K HA -0.217 4.101 4.320 -0.003 0.000 0.267 122 K C 1.121 177.659 176.600 -0.104 0.000 1.082 122 K CA 0.617 56.910 56.287 0.011 0.000 0.782 122 K CB -2.415 30.092 32.500 0.011 0.000 1.230 122 K HN 0.586 nan 8.250 nan 0.000 0.488 123 A N 0.445 123.247 122.820 -0.030 0.000 1.940 123 A HA -0.094 4.224 4.320 -0.003 0.000 0.219 123 A C 1.078 178.543 177.584 -0.200 0.000 1.176 123 A CA 1.222 53.171 52.037 -0.148 0.000 0.631 123 A CB 0.017 19.093 19.000 0.127 0.000 0.814 123 A HN 0.328 nan 8.150 nan 0.000 0.446 124 L N 0.306 121.457 121.223 -0.120 0.000 2.296 124 L HA 0.452 4.790 4.340 -0.003 0.000 0.286 124 L C -0.946 175.856 176.870 -0.113 0.000 1.023 124 L CA -0.703 54.055 54.840 -0.135 0.000 0.812 124 L CB 1.409 43.406 42.059 -0.102 0.000 1.223 124 L HN 0.137 nan 8.230 nan 0.000 0.421 125 D N 4.657 124.982 120.400 -0.124 0.000 2.411 125 D HA 0.145 4.783 4.640 -0.003 0.000 0.225 125 D C 1.020 177.283 176.300 -0.062 0.000 1.156 125 D CA 0.010 53.957 54.000 -0.089 0.000 0.874 125 D CB 0.792 41.536 40.800 -0.093 0.000 1.034 125 D HN 0.657 nan 8.370 nan 0.000 0.502 126 L N 2.636 123.832 121.223 -0.045 0.000 2.275 126 L HA -0.110 4.228 4.340 -0.003 0.000 0.215 126 L C 2.396 179.254 176.870 -0.019 0.000 1.119 126 L CA 1.235 56.056 54.840 -0.031 0.000 0.790 126 L CB -0.417 41.625 42.059 -0.027 0.000 0.919 126 L HN 0.464 nan 8.230 nan 0.000 0.443 127 T N -3.741 110.800 114.554 -0.021 0.000 3.085 127 T HA -0.091 4.257 4.350 -0.003 0.000 0.263 127 T C 1.631 176.325 174.700 -0.009 0.000 1.127 127 T CA 0.561 62.651 62.100 -0.015 0.000 1.103 127 T CB -0.057 68.802 68.868 -0.015 0.000 0.921 127 T HN 0.245 nan 8.240 nan 0.000 0.510 128 K N 0.303 120.697 120.400 -0.010 0.000 2.393 128 K HA 0.351 4.669 4.320 -0.003 0.000 0.193 128 K C 1.102 177.729 176.600 0.046 0.000 1.026 128 K CA 0.032 56.321 56.287 0.003 0.000 1.064 128 K CB 0.061 32.549 32.500 -0.019 0.000 0.833 128 K HN 0.370 nan 8.250 nan 0.000 0.521 129 L N 1.628 122.888 121.223 0.061 0.000 2.672 129 L HA 0.089 4.427 4.340 -0.003 0.000 0.236 129 L C -0.226 176.731 176.870 0.145 0.000 1.186 129 L CA -0.216 54.728 54.840 0.173 0.000 0.977 129 L CB 0.114 42.258 42.059 0.141 0.000 1.203 129 L HN -0.148 nan 8.230 nan 0.000 0.448 130 V N 0.252 120.199 119.914 0.056 0.000 2.465 130 V HA 0.201 4.319 4.120 -0.003 0.000 0.279 130 V C 1.042 177.115 176.094 -0.035 0.000 1.045 130 V CA -0.146 62.145 62.300 -0.016 0.000 0.938 130 V CB 2.152 33.959 31.823 -0.025 0.000 0.986 130 V HN 0.179 nan 8.190 nan 0.000 0.467 131 I N 2.504 123.002 120.570 -0.119 0.000 2.834 131 I HA 0.254 4.422 4.170 -0.003 0.000 0.239 131 I C 1.275 177.335 176.117 -0.094 0.000 1.073 131 I CA 0.861 62.080 61.300 -0.134 0.000 1.459 131 I CB 0.106 37.943 38.000 -0.271 0.000 1.288 131 I HN 0.708 nan 8.210 nan 0.000 0.455 132 E N 2.613 122.749 120.200 -0.107 0.000 2.207 132 E HA 0.431 4.779 4.350 -0.003 0.000 0.250 132 E C -2.610 173.949 176.600 -0.070 0.000 0.890 132 E CA -2.189 54.166 56.400 -0.076 0.000 0.749 132 E CB 0.087 29.742 29.700 -0.075 0.000 1.193 132 E HN 0.021 nan 8.360 nan 0.000 0.423 133 P HA 0.116 nan 4.420 nan 0.000 0.261 133 P C 1.337 178.608 177.300 -0.047 0.000 1.173 133 P CA 2.131 65.203 63.100 -0.048 0.000 0.760 133 P CB 1.003 32.683 31.700 -0.033 0.000 0.783 134 G N 1.429 110.197 108.800 -0.052 0.000 2.328 134 G HA2 -0.411 3.547 3.960 -0.003 0.000 0.256 134 G HA3 -0.411 3.547 3.960 -0.003 0.000 0.256 134 G C 1.222 176.090 174.900 -0.054 0.000 1.014 134 G CA 1.010 46.082 45.100 -0.046 0.000 0.620 134 G HN 0.809 nan 8.290 nan 0.000 0.530 135 K N -0.460 119.902 120.400 -0.064 0.000 2.161 135 K HA 0.720 5.038 4.320 -0.003 0.000 0.205 135 K C 1.385 177.929 176.600 -0.093 0.000 1.035 135 K CA 2.179 58.425 56.287 -0.068 0.000 0.970 135 K CB -0.185 32.278 32.500 -0.062 0.000 0.866 135 K HN 2.127 nan 8.250 nan 0.000 0.461 136 S N -0.555 115.073 115.700 -0.120 0.000 2.566 136 S HA 0.592 5.060 4.470 -0.003 0.000 0.273 136 S C -0.577 173.898 174.600 -0.208 0.000 1.157 136 S CA -0.118 57.982 58.200 -0.167 0.000 0.938 136 S CB 0.885 63.975 63.200 -0.183 0.000 1.087 136 S HN 1.126 nan 8.310 nan 0.000 0.474 137 V N -0.767 119.011 119.914 -0.227 0.000 3.102 137 V HA 0.794 4.912 4.120 -0.003 0.000 0.312 137 V C -1.040 174.925 176.094 -0.216 0.000 1.135 137 V CA -1.522 60.650 62.300 -0.213 0.000 1.022 137 V CB 0.826 32.564 31.823 -0.141 0.000 1.056 137 V HN 0.991 nan 8.190 nan 0.000 0.436 138 W N 0.366 121.622 121.300 -0.074 0.000 2.238 138 W HA 0.598 5.258 4.660 0.001 0.000 0.321 138 W C 0.271 176.727 176.519 -0.105 0.000 1.293 138 W CA 0.004 57.313 57.345 -0.060 0.000 1.204 138 W CB 1.375 30.807 29.460 -0.048 0.000 1.167 138 W HN 0.613 nan 8.180 nan 0.000 0.553 139 T N 3.106 117.783 114.554 0.205 0.000 2.770 139 T HA 0.304 4.653 4.350 -0.003 0.000 0.283 139 T C -0.538 174.129 174.700 -0.054 0.000 0.988 139 T CA -0.644 61.428 62.100 -0.047 0.000 0.957 139 T CB 0.863 69.631 68.868 -0.166 0.000 0.930 139 T HN 0.045 nan 8.240 nan 0.000 0.443 140 V N 4.505 124.337 119.914 -0.137 0.000 2.334 140 V HA 0.246 4.364 4.120 -0.003 0.000 0.267 140 V C -0.621 175.397 176.094 -0.126 0.000 1.040 140 V CA -0.893 61.359 62.300 -0.080 0.000 0.866 140 V CB 0.032 31.812 31.823 -0.071 0.000 1.019 140 V HN 0.841 nan 8.190 nan 0.000 0.468 141 W N 5.823 127.157 121.300 0.057 0.000 2.387 141 W HA 0.518 5.176 4.660 -0.004 0.000 0.310 141 W C -0.186 176.363 176.519 0.050 0.000 1.181 141 W CA -0.509 56.873 57.345 0.063 0.000 1.333 141 W CB 0.905 30.408 29.460 0.071 0.000 1.286 141 W HN 0.358 nan 8.180 nan 0.000 0.455 142 L N 5.625 126.986 121.223 0.230 0.000 2.272 142 L HA 0.434 4.772 4.340 -0.003 0.000 0.289 142 L C -0.598 176.395 176.870 0.205 0.000 1.032 142 L CA -0.132 54.810 54.840 0.171 0.000 0.810 142 L CB 0.464 42.583 42.059 0.100 0.000 1.205 142 L HN 0.301 nan 8.230 nan 0.000 0.422 143 D N 4.996 125.517 120.400 0.201 0.000 2.492 143 D HA 0.363 5.001 4.640 -0.003 0.000 0.248 143 D C -1.036 175.424 176.300 0.267 0.000 1.101 143 D CA -0.202 53.947 54.000 0.248 0.000 0.840 143 D CB 2.574 43.539 40.800 0.276 0.000 1.209 143 D HN 0.240 nan 8.370 nan 0.000 0.524 144 V N 3.111 123.180 119.914 0.258 0.000 2.384 144 V HA 0.258 4.376 4.120 -0.003 0.000 0.287 144 V C -0.987 175.258 176.094 0.251 0.000 1.020 144 V CA -0.648 61.783 62.300 0.219 0.000 0.850 144 V CB 0.994 32.881 31.823 0.106 0.000 0.987 144 V HN 0.412 nan 8.190 nan 0.000 0.436 145 Y N 3.248 123.566 120.300 0.030 0.000 2.345 145 Y HA 0.483 5.030 4.550 -0.003 0.000 0.331 145 Y C 0.129 176.038 175.900 0.015 0.000 0.959 145 Y CA -0.858 57.260 58.100 0.029 0.000 1.204 145 Y CB 2.012 40.494 38.460 0.036 0.000 1.135 145 Y HN 0.405 nan 8.280 nan 0.000 0.477 146 V N 6.460 126.402 119.914 0.047 0.000 2.405 146 V HA 0.065 4.184 4.120 -0.003 0.000 0.264 146 V C 0.830 176.963 176.094 0.065 0.000 1.048 146 V CA 0.258 62.573 62.300 0.025 0.000 0.966 146 V CB 0.434 32.243 31.823 -0.023 0.000 1.015 146 V HN 0.823 nan 8.190 nan 0.000 0.477 147 L N 2.195 123.458 121.223 0.066 0.000 2.425 147 L HA 0.411 4.749 4.340 -0.003 0.000 0.215 147 L C 0.357 177.267 176.870 0.067 0.000 1.065 147 L CA 0.518 55.405 54.840 0.078 0.000 0.842 147 L CB 0.294 42.394 42.059 0.067 0.000 1.033 147 L HN 0.522 nan 8.230 nan 0.000 0.474 148 D N -0.778 119.650 120.400 0.047 0.000 2.542 148 D HA 0.166 4.804 4.640 -0.003 0.000 0.252 148 D C -1.414 174.924 176.300 0.064 0.000 1.222 148 D CA -0.488 53.548 54.000 0.059 0.000 0.895 148 D CB 1.170 41.988 40.800 0.030 0.000 1.207 148 D HN -0.067 nan 8.370 nan 0.000 0.558 149 Y N 2.261 122.567 120.300 0.010 0.000 2.636 149 Y HA 0.403 4.951 4.550 -0.003 0.000 0.341 149 Y C 1.338 177.243 175.900 0.008 0.000 1.169 149 Y CA -0.137 57.968 58.100 0.008 0.000 1.498 149 Y CB 0.713 39.176 38.460 0.005 0.000 1.362 149 Y HN 0.548 nan 8.280 nan 0.000 0.494 150 G N 2.667 111.501 108.800 0.057 0.000 3.434 150 G HA2 0.419 4.377 3.960 -0.003 0.000 0.258 150 G HA3 0.419 4.377 3.960 -0.003 0.000 0.258 150 G C 0.382 175.321 174.900 0.065 0.000 1.128 150 G CA 0.143 45.290 45.100 0.077 0.000 0.792 150 G HN 1.029 nan 8.290 nan 0.000 0.539 151 G N 0.348 109.185 108.800 0.062 0.000 2.721 151 G HA2 0.134 4.092 3.960 -0.003 0.000 0.686 151 G HA3 0.134 4.092 3.960 -0.003 0.000 0.686 151 G C 0.049 174.917 174.900 -0.052 0.000 1.236 151 G CA 0.072 45.210 45.100 0.065 0.000 0.786 151 G HN 1.289 nan 8.290 nan 0.000 0.616 152 N N -0.884 117.796 118.700 -0.034 0.000 2.738 152 N HA -0.186 4.552 4.740 -0.003 0.000 0.249 152 N C 1.450 176.906 175.510 -0.091 0.000 1.047 152 N CA 1.791 54.815 53.050 -0.044 0.000 0.707 152 N CB -1.032 37.434 38.487 -0.036 0.000 0.937 152 N HN 1.429 nan 8.380 nan 0.000 0.545 153 V N -0.108 119.684 119.914 -0.204 0.000 2.392 153 V HA -0.244 3.874 4.120 -0.003 0.000 0.249 153 V C 2.350 178.378 176.094 -0.110 0.000 1.059 153 V CA 1.884 64.028 62.300 -0.260 0.000 1.051 153 V CB -0.479 31.046 31.823 -0.498 0.000 0.658 153 V HN 0.571 nan 8.190 nan 0.000 0.455 154 L N 0.548 121.737 121.223 -0.057 0.000 2.012 154 L HA -0.215 4.123 4.340 -0.003 0.000 0.210 154 L C 2.059 178.940 176.870 0.018 0.000 1.073 154 L CA 2.264 57.097 54.840 -0.012 0.000 0.748 154 L CB -0.895 41.166 42.059 0.002 0.000 0.891 154 L HN 0.320 nan 8.230 nan 0.000 0.431 155 D N -0.250 120.178 120.400 0.048 0.000 2.144 155 D HA -0.108 4.530 4.640 -0.003 0.000 0.200 155 D C 2.188 178.529 176.300 0.069 0.000 0.978 155 D CA 1.421 55.483 54.000 0.103 0.000 0.833 155 D CB -0.230 40.703 40.800 0.221 0.000 0.961 155 D HN 0.523 nan 8.370 nan 0.000 0.470 156 A N 0.075 122.916 122.820 0.034 0.000 1.929 156 A HA -0.130 4.188 4.320 -0.003 0.000 0.216 156 A C 2.450 180.032 177.584 -0.005 0.000 1.176 156 A CA 0.890 52.930 52.037 0.004 0.000 0.628 156 A CB -0.808 18.176 19.000 -0.027 0.000 0.816 156 A HN 0.319 nan 8.150 nan 0.000 0.444 157 C N -1.131 118.165 119.300 -0.006 0.000 2.436 157 C HA -0.089 4.369 4.460 -0.003 0.000 0.277 157 C C 3.042 178.045 174.990 0.022 0.000 1.241 157 C CA 1.617 60.638 59.018 0.005 0.000 1.721 157 C CB -1.433 26.308 27.740 0.001 0.000 2.043 157 C HN 0.634 nan 8.230 nan 0.000 0.472 158 T N 1.624 116.195 114.554 0.028 0.000 2.699 158 T HA -0.177 4.171 4.350 -0.003 0.000 0.268 158 T C 1.675 176.398 174.700 0.038 0.000 1.036 158 T CA 1.466 63.590 62.100 0.040 0.000 1.147 158 T CB -0.368 68.529 68.868 0.048 0.000 0.862 158 T HN 0.458 nan 8.240 nan 0.000 0.446 159 L N 0.594 121.829 121.223 0.020 0.000 1.994 159 L HA -0.106 4.233 4.340 -0.003 0.000 0.208 159 L C 3.088 179.962 176.870 0.006 0.000 1.071 159 L CA 1.393 56.233 54.840 0.001 0.000 0.745 159 L CB -0.745 41.296 42.059 -0.030 0.000 0.892 159 L HN 0.240 nan 8.230 nan 0.000 0.431 160 A N -0.589 122.233 122.820 0.004 0.000 1.908 160 A HA -0.221 4.097 4.320 -0.003 0.000 0.218 160 A C 2.491 180.100 177.584 0.041 0.000 1.181 160 A CA 2.221 54.266 52.037 0.013 0.000 0.627 160 A CB -0.696 18.311 19.000 0.012 0.000 0.818 160 A HN 0.407 nan 8.150 nan 0.000 0.445 161 S N -0.463 115.267 115.700 0.049 0.000 2.354 161 S HA -0.163 4.305 4.470 -0.003 0.000 0.219 161 S C 1.933 176.580 174.600 0.078 0.000 1.035 161 S CA 1.528 59.765 58.200 0.062 0.000 1.037 161 S CB -0.753 62.481 63.200 0.058 0.000 0.956 161 S HN 0.339 nan 8.310 nan 0.000 0.428 162 V N 2.191 122.161 119.914 0.094 0.000 2.282 162 V HA -0.295 3.823 4.120 -0.003 0.000 0.249 162 V C 2.643 178.862 176.094 0.209 0.000 1.057 162 V CA 1.953 64.349 62.300 0.159 0.000 1.032 162 V CB -1.260 30.654 31.823 0.152 0.000 0.645 162 V HN 0.571 nan 8.190 nan 0.000 0.447 163 A N -0.377 122.516 122.820 0.121 0.000 1.902 163 A HA -0.107 4.211 4.320 -0.003 0.000 0.217 163 A C 2.398 180.054 177.584 0.119 0.000 1.181 163 A CA 2.098 54.200 52.037 0.108 0.000 0.623 163 A CB -0.748 18.273 19.000 0.034 0.000 0.818 163 A HN 0.612 nan 8.150 nan 0.000 0.443 164 A N -0.430 122.442 122.820 0.087 0.000 1.930 164 A HA 0.021 4.339 4.320 -0.003 0.000 0.217 164 A C 2.140 179.754 177.584 0.051 0.000 1.175 164 A CA 1.380 53.458 52.037 0.067 0.000 0.627 164 A CB -0.508 18.529 19.000 0.062 0.000 0.815 164 A HN 0.471 nan 8.150 nan 0.000 0.443 165 L N -2.513 118.740 121.223 0.051 0.000 2.093 165 L HA -0.147 4.191 4.340 -0.003 0.000 0.208 165 L C 2.383 179.208 176.870 -0.076 0.000 1.085 165 L CA 1.179 56.001 54.840 -0.031 0.000 0.755 165 L CB -0.485 41.538 42.059 -0.059 0.000 0.904 165 L HN 0.454 nan 8.230 nan 0.000 0.435 166 Y N -0.617 119.669 120.300 -0.023 0.000 2.509 166 Y HA -0.130 4.419 4.550 -0.003 0.000 0.293 166 Y C 2.399 178.281 175.900 -0.030 0.000 1.133 166 Y CA 1.064 59.148 58.100 -0.026 0.000 1.283 166 Y CB -0.118 38.338 38.460 -0.007 0.000 1.001 166 Y HN 0.257 nan 8.280 nan 0.000 0.555 167 N N -0.503 118.259 118.700 0.104 0.000 2.353 167 N HA -0.040 4.699 4.740 -0.003 0.000 0.185 167 N C -0.221 175.280 175.510 -0.015 0.000 1.098 167 N CA 0.181 53.261 53.050 0.050 0.000 0.872 167 N CB 0.258 38.780 38.487 0.057 0.000 0.970 167 N HN 0.067 nan 8.380 nan 0.000 0.467 168 T N 1.628 116.148 114.554 -0.056 0.000 2.888 168 T HA 0.089 4.437 4.350 -0.003 0.000 0.301 168 T C -0.069 174.516 174.700 -0.192 0.000 1.001 168 T CA 0.397 62.425 62.100 -0.120 0.000 1.147 168 T CB 1.066 69.847 68.868 -0.146 0.000 0.931 168 T HN 0.008 nan 8.240 nan 0.000 0.541 169 K N 2.556 122.799 120.400 -0.262 0.000 2.235 169 K HA 0.523 4.841 4.320 -0.003 0.000 0.266 169 K C -0.690 175.491 176.600 -0.699 0.000 0.980 169 K CA -0.496 55.543 56.287 -0.413 0.000 0.849 169 K CB 1.304 33.565 32.500 -0.399 0.000 1.098 169 K HN 0.339 nan 8.250 nan 0.000 0.445 170 V N 4.155 123.698 119.914 -0.619 0.000 2.539 170 V HA 0.389 4.507 4.120 -0.003 0.000 0.292 170 V C -0.395 175.353 176.094 -0.576 0.000 1.045 170 V CA -0.786 61.113 62.300 -0.668 0.000 0.945 170 V CB 0.510 32.026 31.823 -0.512 0.000 0.993 170 V HN 0.579 nan 8.190 nan 0.000 0.464 171 Y N 0.924 121.181 120.300 -0.071 0.000 2.568 171 Y HA 0.636 5.183 4.550 -0.004 0.000 0.327 171 Y C 0.800 176.803 175.900 0.172 0.000 1.163 171 Y CA -0.896 57.244 58.100 0.068 0.000 1.219 171 Y CB 0.852 39.368 38.460 0.093 0.000 1.308 171 Y HN 0.612 nan 8.280 nan 0.000 0.503 172 K N 0.380 120.973 120.400 0.322 0.000 2.401 172 K HA 0.477 4.795 4.320 -0.003 0.000 0.278 172 K C -0.824 175.905 176.600 0.215 0.000 1.018 172 K CA -0.431 55.985 56.287 0.216 0.000 0.981 172 K CB -0.231 32.354 32.500 0.143 0.000 0.933 172 K HN 0.515 nan 8.250 nan 0.000 0.477 173 V N 2.307 122.320 119.914 0.164 0.000 2.288 173 V HA 0.437 4.555 4.120 -0.003 0.000 0.266 173 V C 0.788 176.904 176.094 0.037 0.000 1.048 173 V CA -0.581 61.770 62.300 0.084 0.000 0.842 173 V CB 0.099 31.931 31.823 0.016 0.000 1.064 173 V HN 0.986 nan 8.190 nan 0.000 0.472 174 E N 3.103 123.322 120.200 0.032 0.000 2.366 174 E HA 0.511 4.859 4.350 -0.003 0.000 0.266 174 E C 0.296 176.893 176.600 -0.005 0.000 1.015 174 E CA 0.495 56.905 56.400 0.016 0.000 0.906 174 E CB 0.451 30.160 29.700 0.016 0.000 0.979 174 E HN 1.001 nan 8.360 nan 0.000 0.443 181 S N -0.797 114.883 115.700 -0.033 0.000 3.003 181 S HA 0.854 5.322 4.470 -0.003 0.000 0.313 181 S C -0.880 173.719 174.600 -0.002 0.000 1.230 181 S CA 0.250 58.434 58.200 -0.026 0.000 0.977 181 S CB 0.419 63.613 63.200 -0.010 0.000 1.340 181 S HN 1.671 nan 8.310 nan 0.000 0.608 182 V N 2.550 122.482 119.914 0.031 0.000 2.459 182 V HA 0.537 4.655 4.120 -0.003 0.000 0.295 182 V C -0.161 175.961 176.094 0.047 0.000 1.029 182 V CA -0.874 61.480 62.300 0.090 0.000 0.874 182 V CB 1.290 33.215 31.823 0.171 0.000 0.985 182 V HN 0.815 nan 8.190 nan 0.000 0.438 183 N N 3.809 122.546 118.700 0.062 0.000 2.801 183 N HA 0.219 4.957 4.740 -0.003 0.000 0.235 183 N C 0.579 176.058 175.510 -0.051 0.000 1.069 183 N CA -0.456 52.600 53.050 0.011 0.000 0.946 183 N CB 0.582 39.090 38.487 0.034 0.000 1.212 183 N HN 0.620 nan 8.380 nan 0.000 0.509 184 K N 1.484 121.757 120.400 -0.211 0.000 2.611 184 K HA -0.038 4.280 4.320 -0.003 0.000 0.193 184 K C 0.318 176.605 176.600 -0.523 0.000 1.026 184 K CA 0.377 56.279 56.287 -0.640 0.000 1.063 184 K CB 0.017 32.144 32.500 -0.621 0.000 0.839 184 K HN 0.598 nan 8.250 nan 0.000 0.505 185 N N -0.886 117.717 118.700 -0.162 0.000 2.177 185 N HA -0.007 4.731 4.740 -0.003 0.000 0.218 185 N C -0.310 175.243 175.510 0.071 0.000 1.182 185 N CA -0.034 52.997 53.050 -0.032 0.000 0.882 185 N CB 0.303 38.771 38.487 -0.032 0.000 1.052 185 N HN 0.028 nan 8.380 nan 0.000 0.519 186 E N 0.415 120.690 120.200 0.125 0.000 2.145 186 E HA 0.568 4.916 4.350 -0.003 0.000 0.270 186 E C -1.067 175.687 176.600 0.257 0.000 0.906 186 E CA -0.920 55.571 56.400 0.151 0.000 0.761 186 E CB 1.398 31.160 29.700 0.104 0.000 1.116 186 E HN 0.156 nan 8.360 nan 0.000 0.408 187 V N 4.132 124.150 119.914 0.173 0.000 2.348 187 V HA 0.118 4.236 4.120 -0.003 0.000 0.270 187 V C 1.356 177.460 176.094 0.016 0.000 1.037 187 V CA -0.327 62.016 62.300 0.072 0.000 0.872 187 V CB 0.939 32.765 31.823 0.004 0.000 1.002 187 V HN 0.788 nan 8.190 nan 0.000 0.464 188 V N 4.368 124.279 119.914 -0.005 0.000 2.346 188 V HA 0.299 4.417 4.120 -0.003 0.000 0.244 188 V C 1.265 177.336 176.094 -0.039 0.000 1.037 188 V CA 2.025 64.326 62.300 0.002 0.000 1.029 188 V CB -0.112 31.735 31.823 0.041 0.000 0.663 188 V HN 1.010 nan 8.190 nan 0.000 0.454 189 G N -1.262 107.479 108.800 -0.098 0.000 2.435 189 G HA2 0.352 4.310 3.960 -0.003 0.000 0.296 189 G HA3 0.352 4.310 3.960 -0.003 0.000 0.296 189 G C -1.495 173.305 174.900 -0.166 0.000 1.240 189 G CA -0.608 44.429 45.100 -0.105 0.000 0.872 189 G HN -0.037 nan 8.290 nan 0.000 0.480 190 K N -0.725 119.586 120.400 -0.148 0.000 2.288 190 K HA 0.657 4.975 4.320 -0.003 0.000 0.234 190 K C -0.684 175.788 176.600 -0.214 0.000 1.037 190 K CA -0.861 55.319 56.287 -0.178 0.000 0.914 190 K CB 1.556 33.977 32.500 -0.131 0.000 1.197 190 K HN 0.202 nan 8.250 nan 0.000 0.471 191 L N 2.870 123.946 121.223 -0.246 0.000 2.417 191 L HA 0.172 4.510 4.340 -0.003 0.000 0.268 191 L C -1.877 174.854 176.870 -0.232 0.000 1.158 191 L CA -1.658 53.028 54.840 -0.257 0.000 0.819 191 L CB -0.169 41.724 42.059 -0.276 0.000 1.112 191 L HN 0.376 nan 8.230 nan 0.000 0.458 192 P HA 0.097 nan 4.420 nan 0.000 0.259 192 P C -0.886 176.287 177.300 -0.212 0.000 1.635 192 P CA 0.143 63.145 63.100 -0.163 0.000 1.199 192 P CB -0.212 31.420 31.700 -0.114 0.000 1.850 193 L N 3.347 124.406 121.223 -0.272 0.000 2.287 193 L HA 0.306 4.644 4.340 -0.003 0.000 0.287 193 L C 1.570 178.284 176.870 -0.259 0.000 1.022 193 L CA -0.621 54.014 54.840 -0.343 0.000 0.814 193 L CB 1.146 42.802 42.059 -0.673 0.000 1.217 193 L HN 0.073 nan 8.230 nan 0.000 0.420 194 N N 2.284 120.769 118.700 -0.358 0.000 2.207 194 N HA -0.037 4.701 4.740 -0.003 0.000 0.182 194 N C -0.720 174.593 175.510 -0.328 0.000 1.020 194 N CA 1.157 53.918 53.050 -0.482 0.000 0.858 194 N CB 0.265 38.219 38.487 -0.889 0.000 0.991 194 N HN 0.533 nan 8.380 nan 0.000 0.427 195 Y N -2.712 117.666 120.300 0.129 0.000 2.662 195 Y HA 0.490 5.038 4.550 -0.003 0.000 0.334 195 Y C -2.971 173.078 175.900 0.249 0.000 1.185 195 Y CA -2.667 55.546 58.100 0.188 0.000 1.074 195 Y CB -0.027 38.493 38.460 0.100 0.000 1.330 195 Y HN -0.194 nan 8.280 nan 0.000 0.458 196 P HA 0.394 nan 4.420 nan 0.000 0.274 196 P C -0.912 176.540 177.300 0.253 0.000 1.256 196 P CA -0.225 63.058 63.100 0.304 0.000 0.795 196 P CB 1.923 33.653 31.700 0.050 0.000 1.038 197 V N 0.684 120.709 119.914 0.184 0.000 2.760 197 V HA 0.358 4.476 4.120 -0.003 0.000 0.309 197 V C 0.127 176.281 176.094 0.099 0.000 1.077 197 V CA -0.775 61.610 62.300 0.140 0.000 0.910 197 V CB 2.206 34.120 31.823 0.151 0.000 1.008 197 V HN 0.492 nan 8.190 nan 0.000 0.424 198 V N 1.221 121.196 119.914 0.101 0.000 2.628 198 V HA 0.811 4.929 4.120 -0.003 0.000 0.306 198 V C -0.216 175.962 176.094 0.141 0.000 1.045 198 V CA -0.332 62.021 62.300 0.089 0.000 0.905 198 V CB 1.865 33.715 31.823 0.045 0.000 0.997 198 V HN 0.787 nan 8.190 nan 0.000 0.436 199 T N 5.475 120.103 114.554 0.123 0.000 2.779 199 T HA 0.735 5.083 4.350 -0.003 0.000 0.280 199 T C -0.593 174.241 174.700 0.222 0.000 0.987 199 T CA 0.033 62.224 62.100 0.152 0.000 0.966 199 T CB 1.066 69.990 68.868 0.093 0.000 0.933 199 T HN 0.588 nan 8.240 nan 0.000 0.442 200 I N 2.638 123.392 120.570 0.307 0.000 2.389 200 I HA 0.319 4.487 4.170 -0.003 0.000 0.288 200 I C 0.223 176.526 176.117 0.311 0.000 0.999 200 I CA -0.053 61.473 61.300 0.377 0.000 1.129 200 I CB 1.838 40.086 38.000 0.412 0.000 1.288 200 I HN 0.491 nan 8.210 nan 0.000 0.444 201 S N 4.952 120.779 115.700 0.211 0.000 2.457 201 S HA 0.620 5.088 4.470 -0.003 0.000 0.289 201 S C -0.367 174.289 174.600 0.094 0.000 1.163 201 S CA -0.577 57.697 58.200 0.123 0.000 1.078 201 S CB 1.242 64.475 63.200 0.056 0.000 0.987 201 S HN 0.285 nan 8.310 nan 0.000 0.482 202 V N 3.119 123.113 119.914 0.133 0.000 2.409 202 V HA 0.673 4.791 4.120 -0.003 0.000 0.291 202 V C 0.222 176.360 176.094 0.072 0.000 1.020 202 V CA -0.754 61.605 62.300 0.099 0.000 0.848 202 V CB 1.257 33.179 31.823 0.165 0.000 0.990 202 V HN 0.958 nan 8.190 nan 0.000 0.430 203 A N 4.292 127.134 122.820 0.036 0.000 2.303 203 A HA 0.798 5.116 4.320 -0.003 0.000 0.317 203 A C -0.145 177.475 177.584 0.061 0.000 1.149 203 A CA -0.648 51.418 52.037 0.048 0.000 0.822 203 A CB 0.964 19.993 19.000 0.048 0.000 1.131 203 A HN 0.791 nan 8.150 nan 0.000 0.493 204 K N 2.150 122.594 120.400 0.075 0.000 2.414 204 K HA 0.491 4.809 4.320 -0.003 0.000 0.251 204 K C -1.576 175.095 176.600 0.119 0.000 1.037 204 K CA -0.097 56.241 56.287 0.086 0.000 0.980 204 K CB 0.508 33.046 32.500 0.063 0.000 1.280 204 K HN 0.313 nan 8.250 nan 0.000 0.451 205 V N 4.895 124.926 119.914 0.194 0.000 2.350 205 V HA 0.236 4.354 4.120 -0.003 0.000 0.276 205 V C 0.639 176.914 176.094 0.301 0.000 1.028 205 V CA -0.144 62.317 62.300 0.267 0.000 0.860 205 V CB 0.464 32.563 31.823 0.460 0.000 0.990 205 V HN 1.102 nan 8.190 nan 0.000 0.453 206 D N 3.716 124.227 120.400 0.185 0.000 4.100 206 D HA -0.294 4.344 4.640 -0.003 0.000 0.138 206 D C 1.200 177.525 176.300 0.042 0.000 0.819 206 D CA 2.303 56.386 54.000 0.139 0.000 1.117 206 D CB -0.314 40.639 40.800 0.254 0.000 0.537 206 D HN 0.782 nan 8.370 nan 0.000 0.539 207 K N -0.333 120.004 120.400 -0.104 0.000 2.537 207 K HA 0.303 4.621 4.320 -0.003 0.000 0.206 207 K C -0.620 175.709 176.600 -0.451 0.000 1.041 207 K CA -0.347 55.761 56.287 -0.298 0.000 1.090 207 K CB 0.287 32.555 32.500 -0.387 0.000 0.833 207 K HN 0.352 nan 8.250 nan 0.000 0.493 208 Y N 0.784 121.131 120.300 0.078 0.000 2.468 208 Y HA 0.464 5.012 4.550 -0.003 0.000 0.342 208 Y C -0.266 175.624 175.900 -0.017 0.000 1.021 208 Y CA -1.344 56.772 58.100 0.026 0.000 1.079 208 Y CB 1.639 40.119 38.460 0.033 0.000 1.226 208 Y HN -0.137 nan 8.280 nan 0.000 0.460 209 L N 3.111 124.390 121.223 0.093 0.000 2.296 209 L HA 0.682 5.020 4.340 -0.003 0.000 0.286 209 L C -1.006 175.827 176.870 -0.060 0.000 1.023 209 L CA -0.902 53.953 54.840 0.025 0.000 0.812 209 L CB 1.364 43.439 42.059 0.027 0.000 1.223 209 L HN 0.347 nan 8.230 nan 0.000 0.421 210 V N 4.106 123.968 119.914 -0.086 0.000 2.483 210 V HA 0.326 4.444 4.120 -0.003 0.000 0.297 210 V C -0.010 176.015 176.094 -0.115 0.000 1.027 210 V CA -0.671 61.522 62.300 -0.179 0.000 0.855 210 V CB 2.390 34.044 31.823 -0.280 0.000 0.995 210 V HN 0.396 nan 8.190 nan 0.000 0.424 211 V N 4.156 123.989 119.914 -0.135 0.000 2.583 211 V HA 0.252 4.370 4.120 -0.003 0.000 0.287 211 V C 0.462 176.380 176.094 -0.293 0.000 1.051 211 V CA 0.106 62.311 62.300 -0.158 0.000 1.010 211 V CB 1.054 32.805 31.823 -0.119 0.000 0.988 211 V HN 1.158 nan 8.190 nan 0.000 0.478 212 D N 4.350 124.522 120.400 -0.380 0.000 3.205 212 D HA -0.124 4.514 4.640 -0.003 0.000 0.227 212 D C -2.309 173.853 176.300 -0.230 0.000 1.171 212 D CA -0.048 53.672 54.000 -0.467 0.000 0.929 212 D CB 0.033 40.190 40.800 -1.072 0.000 0.900 212 D HN 0.397 nan 8.370 nan 0.000 0.404 213 P HA 0.154 nan 4.420 nan 0.000 0.275 213 P C 0.058 177.349 177.300 -0.014 0.000 1.227 213 P CA -0.268 62.811 63.100 -0.035 0.000 0.781 213 P CB 0.836 32.543 31.700 0.012 0.000 0.906 214 D N 2.688 123.097 120.400 0.015 0.000 2.425 214 D HA 0.003 4.641 4.640 -0.003 0.000 0.274 214 D C 1.309 177.643 176.300 0.058 0.000 1.242 214 D CA -0.492 53.525 54.000 0.028 0.000 1.060 214 D CB -0.138 40.680 40.800 0.030 0.000 1.112 214 D HN 0.071 nan 8.370 nan 0.000 0.561 215 L N 0.144 121.408 121.223 0.068 0.000 2.017 215 L HA -0.148 4.190 4.340 -0.003 0.000 0.208 215 L C 1.694 178.603 176.870 0.065 0.000 1.073 215 L CA 1.999 56.891 54.840 0.088 0.000 0.745 215 L CB -0.991 41.120 42.059 0.087 0.000 0.894 215 L HN 0.328 nan 8.230 nan 0.000 0.432 216 D N -0.529 119.900 120.400 0.050 0.000 2.097 216 D HA -0.184 4.454 4.640 -0.003 0.000 0.195 216 D C 2.167 178.495 176.300 0.047 0.000 0.989 216 D CA 1.363 55.385 54.000 0.036 0.000 0.827 216 D CB 0.022 40.835 40.800 0.022 0.000 0.966 216 D HN 0.458 nan 8.370 nan 0.000 0.456 217 E N 0.356 120.602 120.200 0.076 0.000 2.150 217 E HA -0.126 4.222 4.350 -0.003 0.000 0.193 217 E C 1.925 178.583 176.600 0.096 0.000 0.985 217 E CA 0.605 57.075 56.400 0.117 0.000 0.814 217 E CB 0.039 29.841 29.700 0.169 0.000 0.752 217 E HN 0.357 nan 8.360 nan 0.000 0.466 218 E N 0.096 120.343 120.200 0.078 0.000 2.150 218 E HA -0.126 4.222 4.350 -0.003 0.000 0.193 218 E C 1.937 178.572 176.600 0.058 0.000 0.985 218 E CA 1.214 57.657 56.400 0.073 0.000 0.814 218 E CB 0.109 29.863 29.700 0.090 0.000 0.752 218 E HN 0.206 nan 8.360 nan 0.000 0.466 219 S N 0.318 116.046 115.700 0.046 0.000 2.527 219 S HA -0.027 4.441 4.470 -0.003 0.000 0.222 219 S C 1.834 176.448 174.600 0.024 0.000 0.985 219 S CA 0.269 58.485 58.200 0.027 0.000 0.921 219 S CB -0.355 62.853 63.200 0.013 0.000 0.772 219 S HN 0.403 nan 8.310 nan 0.000 0.529 220 I N -1.078 119.513 120.570 0.034 0.000 4.139 220 I HA 0.401 4.569 4.170 -0.003 0.000 0.335 220 I C 0.683 176.833 176.117 0.054 0.000 1.327 220 I CA -0.820 60.498 61.300 0.030 0.000 1.112 220 I CB -0.070 37.935 38.000 0.008 0.000 1.058 220 I HN 0.219 nan 8.210 nan 0.000 0.396 221 M N 0.552 120.194 119.600 0.070 0.000 2.240 221 M HA 0.287 4.765 4.480 -0.003 0.000 0.333 221 M C -0.009 176.326 176.300 0.058 0.000 1.110 221 M CA 0.321 55.671 55.300 0.083 0.000 1.173 221 M CB 0.790 33.440 32.600 0.083 0.000 1.458 221 M HN -0.095 nan 8.290 nan 0.000 0.458 222 D N 1.796 122.232 120.400 0.059 0.000 2.106 222 D HA 0.242 4.880 4.640 -0.003 0.000 0.203 222 D C 0.367 176.687 176.300 0.033 0.000 0.977 222 D CA 1.572 55.596 54.000 0.041 0.000 0.844 222 D CB 0.104 40.928 40.800 0.039 0.000 1.002 222 D HN 0.741 nan 8.370 nan 0.000 0.461 223 A N -0.455 122.387 122.820 0.037 0.000 2.610 223 A HA 0.561 4.879 4.320 -0.003 0.000 0.291 223 A C -1.259 176.345 177.584 0.033 0.000 1.086 223 A CA -0.802 51.252 52.037 0.028 0.000 0.677 223 A CB 1.699 20.710 19.000 0.017 0.000 1.278 223 A HN 0.061 nan 8.150 nan 0.000 0.414 224 K N 0.387 120.800 120.400 0.022 0.000 2.328 224 K HA 0.868 5.186 4.320 -0.003 0.000 0.246 224 K C -1.376 175.218 176.600 -0.009 0.000 0.955 224 K CA -0.597 55.703 56.287 0.022 0.000 0.817 224 K CB 2.256 34.772 32.500 0.026 0.000 1.208 224 K HN 0.742 nan 8.250 nan 0.000 0.432 225 I N 1.113 121.677 120.570 -0.010 0.000 2.545 225 I HA 0.305 4.473 4.170 -0.003 0.000 0.292 225 I C -1.475 174.540 176.117 -0.169 0.000 1.040 225 I CA -0.495 60.729 61.300 -0.126 0.000 1.068 225 I CB 2.331 40.252 38.000 -0.133 0.000 1.251 225 I HN 0.811 nan 8.210 nan 0.000 0.424 226 S N 6.848 122.355 115.700 -0.322 0.000 2.478 226 S HA 0.610 5.078 4.470 -0.003 0.000 0.312 226 S C -0.957 173.406 174.600 -0.395 0.000 1.094 226 S CA -0.380 57.703 58.200 -0.194 0.000 1.081 226 S CB 0.930 64.078 63.200 -0.086 0.000 1.007 226 S HN 0.377 nan 8.310 nan 0.000 0.475 227 F N 1.299 121.250 119.950 0.001 0.000 2.458 227 F HA 0.490 5.015 4.527 -0.003 0.000 0.336 227 F C 0.744 176.431 175.800 -0.188 0.000 1.114 227 F CA -0.562 57.358 58.000 -0.134 0.000 0.987 227 F CB 1.738 40.675 39.000 -0.105 0.000 1.130 227 F HN 0.366 nan 8.300 nan 0.000 0.458 228 S N 2.676 118.283 115.700 -0.155 0.000 2.489 228 S HA 0.622 5.090 4.470 -0.003 0.000 0.291 228 S C -1.325 173.089 174.600 -0.311 0.000 1.151 228 S CA -0.537 57.594 58.200 -0.114 0.000 1.082 228 S CB 0.592 63.761 63.200 -0.053 0.000 1.019 228 S HN 0.434 nan 8.310 nan 0.000 0.492 229 Y N 0.650 120.984 120.300 0.058 0.000 2.477 229 Y HA 0.428 4.976 4.550 -0.003 0.000 0.347 229 Y C 0.901 176.781 175.900 -0.033 0.000 0.981 229 Y CA -0.968 57.140 58.100 0.012 0.000 1.033 229 Y CB 1.694 40.155 38.460 0.001 0.000 1.245 229 Y HN 0.641 nan 8.280 nan 0.000 0.455 230 T N -1.305 113.289 114.554 0.066 0.000 2.902 230 T HA 0.278 4.626 4.350 -0.003 0.000 0.280 230 T C -2.213 172.412 174.700 -0.124 0.000 0.992 230 T CA -2.203 59.809 62.100 -0.147 0.000 1.015 230 T CB 1.577 70.197 68.868 -0.413 0.000 1.044 230 T HN 0.298 nan 8.240 nan 0.000 0.520 231 P HA -0.049 nan 4.420 nan 0.000 0.219 231 P C 0.534 177.769 177.300 -0.108 0.000 1.146 231 P CA 0.960 63.989 63.100 -0.118 0.000 0.808 231 P CB -0.143 31.503 31.700 -0.091 0.000 0.779 232 D N -1.001 119.317 120.400 -0.137 0.000 2.434 232 D HA 0.090 4.728 4.640 -0.003 0.000 0.232 232 D C 0.185 176.456 176.300 -0.049 0.000 1.166 232 D CA -0.642 53.309 54.000 -0.082 0.000 0.830 232 D CB -0.716 40.043 40.800 -0.069 0.000 0.960 232 D HN -0.158 nan 8.370 nan 0.000 0.497 233 L N -0.614 120.592 121.223 -0.028 0.000 3.597 233 L HA -0.244 4.094 4.340 -0.003 0.000 0.440 233 L C 0.109 177.059 176.870 0.134 0.000 1.277 233 L CA 0.540 55.407 54.840 0.045 0.000 0.852 233 L CB -2.119 39.901 42.059 -0.065 0.000 1.708 233 L HN 0.310 nan 8.230 nan 0.000 0.885 234 K N 0.279 120.741 120.400 0.105 0.000 2.201 234 K HA 0.553 4.871 4.320 -0.003 0.000 0.278 234 K C 0.430 177.080 176.600 0.083 0.000 1.027 234 K CA -0.759 55.575 56.287 0.079 0.000 0.909 234 K CB 0.693 33.200 32.500 0.011 0.000 1.062 234 K HN 0.232 nan 8.250 nan 0.000 0.465 235 I N 4.325 124.911 120.570 0.027 0.000 2.598 235 I HA -0.060 4.108 4.170 -0.003 0.000 0.284 235 I C 0.713 176.778 176.117 -0.087 0.000 1.140 235 I CA -0.038 61.175 61.300 -0.145 0.000 1.420 235 I CB 1.005 38.958 38.000 -0.077 0.000 1.387 235 I HN 0.460 nan 8.210 nan 0.000 0.553 236 V N 5.046 124.886 119.914 -0.122 0.000 3.432 236 V HA 0.422 4.540 4.120 -0.003 0.000 0.298 236 V C 0.492 176.555 176.094 -0.051 0.000 1.464 236 V CA 0.360 62.630 62.300 -0.051 0.000 1.046 236 V CB 0.799 32.612 31.823 -0.016 0.000 0.887 236 V HN 0.958 nan 8.190 nan 0.000 0.441 237 G N 0.484 109.231 108.800 -0.088 0.000 2.476 237 G HA2 0.530 4.488 3.960 -0.003 0.000 0.309 237 G HA3 0.530 4.488 3.960 -0.003 0.000 0.309 237 G C -1.553 173.265 174.900 -0.136 0.000 1.575 237 G CA -0.456 44.593 45.100 -0.084 0.000 0.913 237 G HN 0.028 nan 8.290 nan 0.000 0.623 238 I N 0.675 121.151 120.570 -0.157 0.000 2.545 238 I HA 0.575 4.743 4.170 -0.003 0.000 0.292 238 I C -0.576 175.402 176.117 -0.232 0.000 1.040 238 I CA -0.930 60.195 61.300 -0.293 0.000 1.068 238 I CB 2.628 40.439 38.000 -0.315 0.000 1.251 238 I HN 0.436 nan 8.210 nan 0.000 0.424 239 Q N 5.726 125.362 119.800 -0.273 0.000 2.350 239 Q HA 0.280 4.618 4.340 -0.003 0.000 0.255 239 Q C -1.054 174.838 176.000 -0.181 0.000 0.951 239 Q CA -0.597 55.102 55.803 -0.174 0.000 0.751 239 Q CB 1.550 30.220 28.738 -0.113 0.000 1.296 239 Q HN 0.469 nan 8.270 nan 0.000 0.453 240 K N 1.876 122.188 120.400 -0.147 0.000 2.326 240 K HA 0.507 4.825 4.320 -0.003 0.000 0.275 240 K C -1.029 175.535 176.600 -0.060 0.000 1.018 240 K CA 0.118 56.344 56.287 -0.101 0.000 0.962 240 K CB 0.816 33.272 32.500 -0.073 0.000 0.953 240 K HN 0.604 nan 8.250 nan 0.000 0.475 241 S N 1.844 117.521 115.700 -0.039 0.000 2.535 241 S HA 0.685 5.153 4.470 -0.003 0.000 0.272 241 S C -1.179 173.420 174.600 -0.002 0.000 1.149 241 S CA 0.273 58.462 58.200 -0.018 0.000 0.888 241 S CB 1.374 64.565 63.200 -0.015 0.000 1.110 241 S HN 1.094 nan 8.310 nan 0.000 0.463 242 G N 1.309 110.111 108.800 0.004 0.000 2.428 242 G HA2 0.394 4.353 3.960 -0.003 0.000 0.681 242 G HA3 0.394 4.353 3.960 -0.003 0.000 0.681 242 G C 0.059 174.963 174.900 0.007 0.000 1.340 242 G CA 0.260 45.367 45.100 0.011 0.000 0.915 242 G HN 1.363 nan 8.290 nan 0.000 0.645 243 K N -0.666 119.740 120.400 0.009 0.000 2.504 243 K HA 0.575 4.893 4.320 -0.003 0.000 0.195 243 K C 1.625 178.228 176.600 0.006 0.000 1.036 243 K CA 2.229 58.520 56.287 0.006 0.000 0.984 243 K CB 0.003 32.506 32.500 0.005 0.000 0.788 243 K HN 2.076 nan 8.250 nan 0.000 0.488 244 G N -0.383 108.423 108.800 0.010 0.000 2.938 244 G HA2 0.517 4.475 3.960 -0.003 0.000 0.258 244 G HA3 0.517 4.475 3.960 -0.003 0.000 0.258 244 G C -0.169 174.737 174.900 0.010 0.000 1.356 244 G CA 0.270 45.377 45.100 0.011 0.000 1.052 244 G HN 0.664 nan 8.290 nan 0.000 0.550 245 S N -1.763 113.944 115.700 0.011 0.000 2.677 245 S HA 0.816 5.284 4.470 -0.003 0.000 0.304 245 S C -0.573 174.035 174.600 0.014 0.000 1.108 245 S CA -0.730 57.476 58.200 0.010 0.000 0.944 245 S CB 2.057 65.262 63.200 0.007 0.000 1.127 245 S HN 0.624 nan 8.310 nan 0.000 0.511 246 M N 2.165 121.774 119.600 0.015 0.000 2.446 246 M HA 0.452 4.930 4.480 -0.003 0.000 0.294 246 M C -0.232 176.080 176.300 0.019 0.000 1.158 246 M CA -0.442 54.871 55.300 0.021 0.000 0.899 246 M CB 2.451 35.069 32.600 0.029 0.000 1.687 246 M HN 1.075 nan 8.290 nan 0.000 0.455 247 S N 2.622 118.332 115.700 0.017 0.000 2.634 247 S HA 0.366 4.834 4.470 -0.003 0.000 0.261 247 S C 0.856 175.469 174.600 0.022 0.000 1.271 247 S CA -0.628 57.581 58.200 0.014 0.000 0.985 247 S CB 0.701 63.904 63.200 0.006 0.000 0.968 247 S HN 0.803 nan 8.310 nan 0.000 0.568 248 L N 0.834 122.068 121.223 0.018 0.000 1.988 248 L HA -0.055 4.283 4.340 -0.003 0.000 0.207 248 L C 3.543 180.429 176.870 0.027 0.000 1.071 248 L CA 2.071 56.925 54.840 0.023 0.000 0.744 248 L CB -1.386 40.683 42.059 0.017 0.000 0.893 248 L HN 0.937 nan 8.230 nan 0.000 0.433 249 Q N -0.449 119.362 119.800 0.017 0.000 2.364 249 Q HA -0.235 4.104 4.340 -0.003 0.000 0.209 249 Q C 1.702 177.714 176.000 0.020 0.000 0.977 249 Q CA 1.863 57.675 55.803 0.015 0.000 0.885 249 Q CB -0.800 27.941 28.738 0.005 0.000 0.941 249 Q HN 0.503 nan 8.270 nan 0.000 0.464 250 D N 0.368 120.784 120.400 0.025 0.000 2.084 250 D HA -0.076 4.562 4.640 -0.003 0.000 0.194 250 D C 1.848 178.189 176.300 0.067 0.000 0.990 250 D CA 1.214 55.235 54.000 0.036 0.000 0.826 250 D CB -0.109 40.711 40.800 0.034 0.000 0.971 250 D HN 0.603 nan 8.370 nan 0.000 0.453 251 I N 0.982 121.604 120.570 0.085 0.000 2.286 251 I HA -0.229 3.939 4.170 -0.003 0.000 0.248 251 I C 2.210 178.408 176.117 0.135 0.000 1.115 251 I CA 0.922 62.313 61.300 0.151 0.000 1.392 251 I CB -0.142 37.940 38.000 0.138 0.000 1.065 251 I HN -0.036 nan 8.210 nan 0.000 0.418 252 D N 0.868 121.310 120.400 0.070 0.000 2.087 252 D HA -0.233 4.405 4.640 -0.003 0.000 0.192 252 D C 2.153 178.451 176.300 -0.003 0.000 0.993 252 D CA 1.717 55.735 54.000 0.030 0.000 0.828 252 D CB -0.094 40.718 40.800 0.020 0.000 0.968 252 D HN 0.348 nan 8.370 nan 0.000 0.448 253 Q N -0.105 119.697 119.800 0.004 0.000 2.096 253 Q HA -0.147 4.191 4.340 -0.003 0.000 0.204 253 Q C 2.264 178.249 176.000 -0.024 0.000 0.982 253 Q CA 1.538 57.334 55.803 -0.011 0.000 0.850 253 Q CB -0.188 28.550 28.738 0.000 0.000 0.901 253 Q HN 0.327 nan 8.270 nan 0.000 0.422 254 A N 1.465 124.295 122.820 0.016 0.000 1.892 254 A HA -0.295 4.023 4.320 -0.003 0.000 0.218 254 A C 1.931 179.432 177.584 -0.139 0.000 1.188 254 A CA 2.018 54.081 52.037 0.042 0.000 0.631 254 A CB -0.653 18.473 19.000 0.210 0.000 0.822 254 A HN 0.499 nan 8.150 nan 0.000 0.447 255 E N 0.532 120.528 120.200 -0.340 0.000 2.106 255 E HA -0.186 4.162 4.350 -0.003 0.000 0.192 255 E C 1.554 177.944 176.600 -0.351 0.000 0.984 255 E CA 1.725 57.665 56.400 -0.767 0.000 0.806 255 E CB -0.434 28.811 29.700 -0.757 0.000 0.750 255 E HN 0.532 nan 8.360 nan 0.000 0.458 256 N N 0.199 118.784 118.700 -0.191 0.000 2.084 256 N HA -0.123 4.615 4.740 -0.003 0.000 0.190 256 N C 1.753 177.188 175.510 -0.126 0.000 1.030 256 N CA 2.215 55.187 53.050 -0.130 0.000 0.849 256 N CB -0.900 37.538 38.487 -0.082 0.000 1.012 256 N HN 0.363 nan 8.380 nan 0.000 0.423 257 T N 1.079 115.572 114.554 -0.101 0.000 2.708 257 T HA -0.061 4.288 4.350 -0.003 0.000 0.266 257 T C 2.052 176.710 174.700 -0.070 0.000 1.037 257 T CA 1.499 63.558 62.100 -0.067 0.000 1.146 257 T CB -0.551 68.297 68.868 -0.034 0.000 0.865 257 T HN 0.328 nan 8.240 nan 0.000 0.435 258 A N 1.661 124.431 122.820 -0.083 0.000 1.917 258 A HA -0.176 4.142 4.320 -0.003 0.000 0.219 258 A C 2.348 179.853 177.584 -0.133 0.000 1.182 258 A CA 2.049 54.084 52.037 -0.004 0.000 0.633 258 A CB -0.638 18.372 19.000 0.017 0.000 0.819 258 A HN 0.448 nan 8.150 nan 0.000 0.448 259 R N 0.003 120.319 120.500 -0.306 0.000 2.075 259 R HA -0.091 4.248 4.340 -0.003 0.000 0.226 259 R C 2.412 178.479 176.300 -0.389 0.000 1.114 259 R CA 1.697 57.421 56.100 -0.626 0.000 0.972 259 R CB -0.259 29.757 30.300 -0.473 0.000 0.869 259 R HN 0.636 nan 8.270 nan 0.000 0.437 260 S N -1.080 114.489 115.700 -0.219 0.000 2.481 260 S HA -0.050 4.418 4.470 -0.003 0.000 0.231 260 S C 1.583 176.116 174.600 -0.112 0.000 0.996 260 S CA 1.272 59.383 58.200 -0.148 0.000 0.942 260 S CB 0.009 63.149 63.200 -0.100 0.000 0.768 260 S HN 0.294 nan 8.310 nan 0.000 0.520 261 T N 2.523 117.022 114.554 -0.092 0.000 2.851 261 T HA 0.221 4.569 4.350 -0.003 0.000 0.262 261 T C 2.291 176.948 174.700 -0.071 0.000 1.043 261 T CA 1.036 63.124 62.100 -0.019 0.000 1.140 261 T CB -0.796 68.131 68.868 0.097 0.000 0.872 261 T HN 0.589 nan 8.240 nan 0.000 0.446 262 A N 1.569 124.299 122.820 -0.150 0.000 1.927 262 A HA -0.144 4.174 4.320 -0.003 0.000 0.220 262 A C 2.558 180.046 177.584 -0.160 0.000 1.185 262 A CA 1.920 53.848 52.037 -0.182 0.000 0.639 262 A CB -1.275 17.478 19.000 -0.413 0.000 0.820 262 A HN 0.376 nan 8.150 nan 0.000 0.451 263 V N 0.078 119.890 119.914 -0.170 0.000 2.287 263 V HA -0.253 3.865 4.120 -0.003 0.000 0.248 263 V C 3.099 179.135 176.094 -0.097 0.000 1.053 263 V CA 2.893 65.118 62.300 -0.126 0.000 1.027 263 V CB -1.614 30.139 31.823 -0.117 0.000 0.646 263 V HN 0.771 nan 8.190 nan 0.000 0.447 264 K N 0.138 120.485 120.400 -0.088 0.000 2.009 264 K HA -0.188 4.130 4.320 -0.003 0.000 0.210 264 K C 2.131 178.674 176.600 -0.095 0.000 1.049 264 K CA 2.127 58.370 56.287 -0.073 0.000 0.929 264 K CB -1.094 31.378 32.500 -0.047 0.000 0.714 264 K HN 0.373 nan 8.250 nan 0.000 0.440 265 L N 0.331 121.470 121.223 -0.140 0.000 2.093 265 L HA 0.064 4.402 4.340 -0.003 0.000 0.208 265 L C 2.506 179.295 176.870 -0.134 0.000 1.085 265 L CA 1.301 56.019 54.840 -0.204 0.000 0.755 265 L CB -0.220 41.621 42.059 -0.363 0.000 0.904 265 L HN 0.434 nan 8.230 nan 0.000 0.435 266 L N -0.839 120.321 121.223 -0.104 0.000 2.017 266 L HA -0.232 4.106 4.340 -0.003 0.000 0.208 266 L C 2.497 179.326 176.870 -0.070 0.000 1.073 266 L CA 1.571 56.366 54.840 -0.076 0.000 0.745 266 L CB -0.478 41.542 42.059 -0.066 0.000 0.894 266 L HN 0.322 nan 8.230 nan 0.000 0.432 267 E N -0.519 119.639 120.200 -0.070 0.000 2.110 267 E HA -0.276 4.072 4.350 -0.003 0.000 0.193 267 E C 2.051 178.612 176.600 -0.064 0.000 0.988 267 E CA 1.170 57.532 56.400 -0.064 0.000 0.804 267 E CB -0.067 29.597 29.700 -0.061 0.000 0.745 267 E HN 0.476 nan 8.360 nan 0.000 0.458 268 E N 0.609 120.775 120.200 -0.057 0.000 2.072 268 E HA -0.177 4.172 4.350 -0.003 0.000 0.191 268 E C 2.169 178.794 176.600 0.041 0.000 0.985 268 E CA 0.410 56.791 56.400 -0.033 0.000 0.801 268 E CB 0.047 29.739 29.700 -0.014 0.000 0.750 268 E HN 0.086 nan 8.360 nan 0.000 0.452 269 L N 1.663 122.897 121.223 0.017 0.000 2.042 269 L HA -0.200 4.138 4.340 -0.003 0.000 0.210 269 L C 1.953 178.818 176.870 -0.009 0.000 1.076 269 L CA 1.906 56.764 54.840 0.028 0.000 0.749 269 L CB -0.245 41.788 42.059 -0.043 0.000 0.893 269 L HN -0.068 nan 8.230 nan 0.000 0.432 270 K N -0.531 119.831 120.400 -0.065 0.000 2.097 270 K HA -0.181 4.137 4.320 -0.003 0.000 0.206 270 K C 2.138 178.686 176.600 -0.087 0.000 1.049 270 K CA 1.628 57.853 56.287 -0.103 0.000 0.933 270 K CB -0.129 32.313 32.500 -0.096 0.000 0.717 270 K HN 0.335 nan 8.250 nan 0.000 0.442 271 K N -0.205 120.139 120.400 -0.094 0.000 2.063 271 K HA -0.180 4.138 4.320 -0.003 0.000 0.208 271 K C 1.979 178.486 176.600 -0.156 0.000 1.048 271 K CA 1.651 57.853 56.287 -0.143 0.000 0.928 271 K CB -0.190 32.188 32.500 -0.203 0.000 0.713 271 K HN 0.306 nan 8.250 nan 0.000 0.442 272 H N 0.082 119.115 119.070 -0.061 0.000 2.389 272 H HA -0.011 4.543 4.556 -0.003 0.000 0.299 272 H C 1.606 176.902 175.328 -0.054 0.000 1.081 272 H CA 1.017 57.035 56.048 -0.050 0.000 1.345 272 H CB 0.139 29.871 29.762 -0.050 0.000 1.393 272 H HN 0.015 nan 8.280 nan 0.000 0.520 273 L N 0.063 121.305 121.223 0.032 0.000 2.627 273 L HA 0.111 4.449 4.340 -0.003 0.000 0.233 273 L C 0.523 177.358 176.870 -0.059 0.000 1.144 273 L CA 0.148 54.956 54.840 -0.052 0.000 0.892 273 L CB -0.000 41.933 42.059 -0.210 0.000 1.039 273 L HN 0.473 nan 8.230 nan 0.000 0.442 274 G N 1.644 110.419 108.800 -0.041 0.000 2.415 274 G HA2 -0.269 3.689 3.960 -0.003 0.000 0.283 274 G HA3 -0.269 3.689 3.960 -0.003 0.000 0.283 274 G C 0.346 175.219 174.900 -0.044 0.000 1.014 274 G CA 0.150 45.230 45.100 -0.034 0.000 1.323 274 G HN 0.406 nan 8.290 nan 0.000 0.502 275 I N 0.000 120.534 120.570 -0.060 0.000 2.984 275 I HA 0.000 4.168 4.170 -0.003 0.000 0.288 275 I CA 0.000 61.264 61.300 -0.060 0.000 1.566 275 I CB 0.000 37.982 38.000 -0.031 0.000 1.214 275 I HN 0.000 nan 8.210 nan 0.000 0.494