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 2c7j_1_B DATA FIRST_RESID 1 DATA SEQUENCE MLDAFSRVVE QADKKGAYLS NDEINALQAI VADSNKRLDV VNRLTSNASS DATA SEQUENCE IVANAYRALV AERPQVFNPG GPCFHHRNQA ACIRDLGFIL RYVTYSVLAG DATA SEQUENCE DTSVMDDRCL NGLRETYQAL GTPGDAVASG IKKMKEAALK IANDPNGITK DATA SEQUENCE GDCSQLMSEL ASYFDRAAAA VA 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 0.000 176.281 176.300 -0.032 0.000 1.140 1 M CA 0.000 55.277 55.300 -0.038 0.000 0.988 1 M CB 0.000 32.569 32.600 -0.051 0.000 1.302 2 L N 4.850 126.053 121.223 -0.034 0.000 2.431 2 L HA 0.710 5.049 4.340 -0.000 0.000 0.266 2 L C -1.139 175.707 176.870 -0.041 0.000 0.978 2 L CA -0.018 54.806 54.840 -0.027 0.000 0.822 2 L CB 1.846 43.892 42.059 -0.022 0.000 1.310 2 L HN 0.779 nan 8.230 nan 0.000 0.409 3 D N 2.779 123.155 120.400 -0.039 0.000 2.442 3 D HA 0.462 5.101 4.640 -0.000 0.000 0.254 3 D C 0.880 177.101 176.300 -0.132 0.000 1.069 3 D CA -0.035 53.913 54.000 -0.086 0.000 1.017 3 D CB 1.183 41.935 40.800 -0.080 0.000 1.172 3 D HN 0.551 nan 8.370 nan 0.000 0.561 4 A N -0.190 122.468 122.820 -0.269 0.000 1.903 4 A HA -0.194 4.126 4.320 -0.000 0.000 0.219 4 A C 1.948 179.385 177.584 -0.244 0.000 1.191 4 A CA 1.639 53.484 52.037 -0.321 0.000 0.638 4 A CB -1.064 17.639 19.000 -0.495 0.000 0.823 4 A HN 0.518 nan 8.150 nan 0.000 0.451 5 F N -0.331 119.629 119.950 0.016 0.000 2.128 5 F HA -0.033 4.494 4.527 -0.000 0.000 0.295 5 F C 2.917 178.722 175.800 0.008 0.000 1.100 5 F CA 1.032 59.040 58.000 0.013 0.000 1.260 5 F CB -1.175 37.832 39.000 0.011 0.000 1.009 5 F HN 0.216 nan 8.300 nan 0.000 0.476 6 S N -0.036 115.763 115.700 0.166 0.000 2.400 6 S HA -0.246 4.223 4.470 -0.000 0.000 0.232 6 S C 2.319 176.949 174.600 0.050 0.000 1.025 6 S CA 1.523 59.777 58.200 0.089 0.000 0.993 6 S CB -0.274 62.959 63.200 0.055 0.000 0.808 6 S HN 0.358 nan 8.310 nan 0.000 0.478 7 R N 0.135 120.652 120.500 0.028 0.000 2.066 7 R HA 0.009 4.349 4.340 -0.000 0.000 0.232 7 R C 2.227 178.544 176.300 0.029 0.000 1.131 7 R CA 1.648 57.757 56.100 0.015 0.000 0.955 7 R CB -0.829 29.469 30.300 -0.003 0.000 0.851 7 R HN 0.332 nan 8.270 nan 0.000 0.432 8 V N 0.110 120.053 119.914 0.048 0.000 2.427 8 V HA -0.165 3.955 4.120 -0.000 0.000 0.248 8 V C 2.041 178.165 176.094 0.050 0.000 1.051 8 V CA 1.752 64.085 62.300 0.055 0.000 1.048 8 V CB 0.057 31.928 31.823 0.081 0.000 0.666 8 V HN 0.297 nan 8.190 nan 0.000 0.456 9 V N 0.024 119.973 119.914 0.058 0.000 2.343 9 V HA -0.264 3.856 4.120 -0.000 0.000 0.247 9 V C 2.433 178.537 176.094 0.017 0.000 1.051 9 V CA 2.378 64.701 62.300 0.039 0.000 1.036 9 V CB -0.714 31.136 31.823 0.044 0.000 0.654 9 V HN 0.710 nan 8.190 nan 0.000 0.451 10 E N 0.292 120.503 120.200 0.018 0.000 2.070 10 E HA -0.294 4.056 4.350 -0.000 0.000 0.197 10 E C 2.247 178.849 176.600 0.003 0.000 1.004 10 E CA 1.986 58.390 56.400 0.007 0.000 0.805 10 E CB -0.226 29.479 29.700 0.007 0.000 0.744 10 E HN 0.676 nan 8.360 nan 0.000 0.451 11 Q N -0.687 119.119 119.800 0.009 0.000 2.167 11 Q HA -0.059 4.281 4.340 -0.000 0.000 0.202 11 Q C 2.159 178.162 176.000 0.005 0.000 0.970 11 Q CA 1.111 56.919 55.803 0.008 0.000 0.855 11 Q CB -0.070 28.676 28.738 0.014 0.000 0.911 11 Q HN 0.393 nan 8.270 nan 0.000 0.438 12 A N 1.196 124.020 122.820 0.006 0.000 1.929 12 A HA -0.205 4.114 4.320 -0.000 0.000 0.216 12 A C 1.659 179.229 177.584 -0.023 0.000 1.176 12 A CA 1.681 53.718 52.037 -0.000 0.000 0.628 12 A CB -0.436 18.569 19.000 0.008 0.000 0.816 12 A HN 0.374 nan 8.150 nan 0.000 0.444 13 D N -0.703 119.680 120.400 -0.028 0.000 2.269 13 D HA -0.100 4.539 4.640 -0.000 0.000 0.208 13 D C 1.765 178.046 176.300 -0.032 0.000 0.963 13 D CA 0.932 54.906 54.000 -0.043 0.000 0.864 13 D CB 0.087 40.864 40.800 -0.039 0.000 0.936 13 D HN 0.162 nan 8.370 nan 0.000 0.505 14 K N 0.322 120.710 120.400 -0.019 0.000 2.217 14 K HA -0.068 4.252 4.320 -0.000 0.000 0.202 14 K C 1.749 178.341 176.600 -0.014 0.000 1.051 14 K CA 0.886 57.164 56.287 -0.014 0.000 0.952 14 K CB -0.082 32.414 32.500 -0.008 0.000 0.736 14 K HN 0.455 nan 8.250 nan 0.000 0.453 15 K N -0.817 119.575 120.400 -0.014 0.000 2.358 15 K HA 0.166 4.486 4.320 -0.000 0.000 0.197 15 K C 0.692 177.281 176.600 -0.019 0.000 1.025 15 K CA 0.525 56.806 56.287 -0.010 0.000 1.104 15 K CB 0.319 32.819 32.500 -0.000 0.000 0.855 15 K HN -0.000 nan 8.250 nan 0.000 0.531 16 G N 1.244 110.022 108.800 -0.037 0.000 2.338 16 G HA2 -0.231 3.729 3.960 -0.000 0.000 0.296 16 G HA3 -0.231 3.729 3.960 -0.000 0.000 0.296 16 G C -0.031 174.824 174.900 -0.075 0.000 1.040 16 G CA 0.250 45.311 45.100 -0.065 0.000 1.004 16 G HN 0.691 nan 8.290 nan 0.000 0.509 17 A N -0.519 122.262 122.820 -0.064 0.000 2.374 17 A HA 0.832 5.152 4.320 -0.000 0.000 0.317 17 A C -0.231 177.333 177.584 -0.035 0.000 1.094 17 A CA -0.895 51.131 52.037 -0.018 0.000 0.765 17 A CB 1.118 20.138 19.000 0.034 0.000 1.268 17 A HN 0.537 nan 8.150 nan 0.000 0.438 18 Y N 0.398 120.702 120.300 0.007 0.000 2.379 18 Y HA 0.266 4.816 4.550 -0.000 0.000 0.337 18 Y C 0.750 176.656 175.900 0.009 0.000 1.238 18 Y CA 0.254 58.358 58.100 0.006 0.000 1.405 18 Y CB 0.564 39.026 38.460 0.004 0.000 1.310 18 Y HN 0.565 nan 8.280 nan 0.000 0.569 19 L N 3.523 124.850 121.223 0.174 0.000 2.615 19 L HA -0.016 4.324 4.340 -0.000 0.000 0.271 19 L C 0.543 177.470 176.870 0.096 0.000 1.183 19 L CA 0.286 55.189 54.840 0.105 0.000 0.933 19 L CB -0.409 41.702 42.059 0.086 0.000 1.199 19 L HN 0.769 nan 8.230 nan 0.000 0.487 20 S N 2.821 118.566 115.700 0.074 0.000 2.572 20 S HA -0.021 4.449 4.470 -0.000 0.000 0.267 20 S C 1.191 175.818 174.600 0.044 0.000 1.361 20 S CA 0.214 58.448 58.200 0.056 0.000 1.009 20 S CB 0.352 63.579 63.200 0.046 0.000 0.888 20 S HN 0.758 nan 8.310 nan 0.000 0.553 21 N N 1.335 120.054 118.700 0.031 0.000 2.025 21 N HA -0.190 4.550 4.740 -0.000 0.000 0.194 21 N C 1.013 176.539 175.510 0.027 0.000 1.044 21 N CA 2.402 55.465 53.050 0.023 0.000 0.851 21 N CB -0.872 37.624 38.487 0.015 0.000 1.036 21 N HN 0.781 nan 8.380 nan 0.000 0.422 22 D N -0.354 120.063 120.400 0.027 0.000 2.190 22 D HA -0.154 4.485 4.640 -0.000 0.000 0.200 22 D C 1.589 177.911 176.300 0.036 0.000 0.992 22 D CA 1.234 55.252 54.000 0.029 0.000 0.854 22 D CB -0.118 40.698 40.800 0.026 0.000 0.936 22 D HN 0.569 nan 8.370 nan 0.000 0.462 23 E N -0.264 119.961 120.200 0.042 0.000 2.158 23 E HA -0.054 4.296 4.350 -0.000 0.000 0.191 23 E C 1.857 178.493 176.600 0.060 0.000 0.982 23 E CA 0.286 56.718 56.400 0.053 0.000 0.823 23 E CB 0.190 29.924 29.700 0.056 0.000 0.766 23 E HN 0.284 nan 8.360 nan 0.000 0.468 24 I N 1.826 122.426 120.570 0.049 0.000 2.439 24 I HA -0.186 3.984 4.170 -0.000 0.000 0.251 24 I C 1.610 177.753 176.117 0.043 0.000 1.139 24 I CA 0.970 62.296 61.300 0.043 0.000 1.438 24 I CB -0.798 37.218 38.000 0.027 0.000 1.085 24 I HN 0.144 nan 8.210 nan 0.000 0.427 25 N N 1.441 120.164 118.700 0.039 0.000 2.270 25 N HA -0.054 4.686 4.740 -0.000 0.000 0.181 25 N C 1.967 177.505 175.510 0.047 0.000 1.016 25 N CA 1.312 54.383 53.050 0.037 0.000 0.870 25 N CB -0.074 38.430 38.487 0.028 0.000 0.979 25 N HN 0.296 nan 8.380 nan 0.000 0.431 26 A N 1.038 123.890 122.820 0.054 0.000 1.902 26 A HA -0.072 4.248 4.320 -0.000 0.000 0.217 26 A C 2.131 179.766 177.584 0.085 0.000 1.181 26 A CA 1.090 53.163 52.037 0.060 0.000 0.623 26 A CB -0.459 18.576 19.000 0.057 0.000 0.818 26 A HN 0.100 nan 8.150 nan 0.000 0.443 27 L N -0.948 120.345 121.223 0.116 0.000 2.131 27 L HA -0.063 4.277 4.340 -0.000 0.000 0.206 27 L C 2.499 179.464 176.870 0.159 0.000 1.087 27 L CA 1.789 56.745 54.840 0.194 0.000 0.767 27 L CB -0.867 41.342 42.059 0.249 0.000 0.917 27 L HN 0.425 nan 8.230 nan 0.000 0.441 28 Q N -0.053 119.801 119.800 0.090 0.000 2.152 28 Q HA -0.178 4.161 4.340 -0.000 0.000 0.206 28 Q C 2.271 178.312 176.000 0.068 0.000 0.985 28 Q CA 1.933 57.773 55.803 0.061 0.000 0.863 28 Q CB -0.291 28.469 28.738 0.037 0.000 0.904 28 Q HN 0.473 nan 8.270 nan 0.000 0.422 29 A N -0.044 122.817 122.820 0.069 0.000 1.902 29 A HA -0.150 4.170 4.320 -0.000 0.000 0.217 29 A C 2.088 179.715 177.584 0.071 0.000 1.181 29 A CA 1.483 53.555 52.037 0.059 0.000 0.623 29 A CB -0.684 18.346 19.000 0.049 0.000 0.818 29 A HN 0.469 nan 8.150 nan 0.000 0.443 30 I N -0.297 120.333 120.570 0.100 0.000 2.315 30 I HA -0.190 3.979 4.170 -0.000 0.000 0.248 30 I C 2.250 178.448 176.117 0.135 0.000 1.117 30 I CA 1.044 62.410 61.300 0.110 0.000 1.404 30 I CB -0.324 37.751 38.000 0.124 0.000 1.071 30 I HN 0.145 nan 8.210 nan 0.000 0.419 31 V N 1.146 121.156 119.914 0.160 0.000 2.515 31 V HA -0.255 3.865 4.120 -0.000 0.000 0.250 31 V C 2.729 178.872 176.094 0.081 0.000 1.058 31 V CA 1.748 64.127 62.300 0.132 0.000 1.064 31 V CB -1.018 30.858 31.823 0.088 0.000 0.675 31 V HN 0.462 nan 8.190 nan 0.000 0.461 32 A N 0.447 123.307 122.820 0.066 0.000 1.851 32 A HA -0.237 4.083 4.320 -0.000 0.000 0.216 32 A C 1.684 179.295 177.584 0.045 0.000 1.195 32 A CA 2.119 54.183 52.037 0.046 0.000 0.622 32 A CB -0.658 18.365 19.000 0.039 0.000 0.831 32 A HN 0.529 nan 8.150 nan 0.000 0.444 33 D N -0.122 120.306 120.400 0.047 0.000 2.344 33 D HA 0.079 4.719 4.640 -0.000 0.000 0.242 33 D C 1.842 178.170 176.300 0.047 0.000 1.159 33 D CA 0.766 54.791 54.000 0.041 0.000 0.859 33 D CB -0.103 40.718 40.800 0.035 0.000 0.925 33 D HN 0.563 nan 8.370 nan 0.000 0.510 34 S N 0.145 115.880 115.700 0.058 0.000 2.368 34 S HA -0.209 4.260 4.470 -0.000 0.000 0.225 34 S C 1.671 176.302 174.600 0.051 0.000 1.030 34 S CA 0.845 59.084 58.200 0.065 0.000 0.999 34 S CB -0.477 62.773 63.200 0.083 0.000 0.844 34 S HN 0.307 nan 8.310 nan 0.000 0.459 35 N N 1.727 120.453 118.700 0.043 0.000 2.205 35 N HA -0.084 4.656 4.740 -0.000 0.000 0.186 35 N C 1.795 177.326 175.510 0.034 0.000 1.015 35 N CA 1.372 54.444 53.050 0.036 0.000 0.862 35 N CB -0.160 38.345 38.487 0.030 0.000 0.986 35 N HN 0.494 nan 8.380 nan 0.000 0.429 36 K N 0.901 121.321 120.400 0.034 0.000 2.062 36 K HA -0.082 4.238 4.320 -0.000 0.000 0.205 36 K C 2.077 178.698 176.600 0.036 0.000 1.051 36 K CA 0.636 56.941 56.287 0.031 0.000 0.941 36 K CB -0.048 32.469 32.500 0.028 0.000 0.719 36 K HN 0.112 nan 8.250 nan 0.000 0.440 37 R N 1.367 121.891 120.500 0.040 0.000 2.080 37 R HA -0.142 4.197 4.340 -0.000 0.000 0.236 37 R C 2.020 178.348 176.300 0.047 0.000 1.137 37 R CA 1.553 57.680 56.100 0.046 0.000 0.943 37 R CB -0.433 29.895 30.300 0.048 0.000 0.846 37 R HN 0.114 nan 8.270 nan 0.000 0.431 38 L N 0.703 121.953 121.223 0.045 0.000 2.131 38 L HA -0.177 4.163 4.340 -0.000 0.000 0.210 38 L C 2.084 178.976 176.870 0.038 0.000 1.092 38 L CA 1.063 55.928 54.840 0.042 0.000 0.759 38 L CB -0.590 41.493 42.059 0.041 0.000 0.903 38 L HN 0.298 nan 8.230 nan 0.000 0.435 39 D N 0.035 120.457 120.400 0.036 0.000 2.123 39 D HA -0.148 4.492 4.640 -0.000 0.000 0.196 39 D C 2.328 178.650 176.300 0.036 0.000 0.992 39 D CA 1.242 55.261 54.000 0.032 0.000 0.833 39 D CB -0.032 40.786 40.800 0.029 0.000 0.954 39 D HN 0.112 nan 8.370 nan 0.000 0.455 40 V N 0.695 120.634 119.914 0.042 0.000 2.295 40 V HA -0.209 3.911 4.120 -0.000 0.000 0.246 40 V C 2.714 178.839 176.094 0.052 0.000 1.049 40 V CA 1.013 63.343 62.300 0.050 0.000 1.024 40 V CB -0.530 31.328 31.823 0.058 0.000 0.648 40 V HN 0.046 nan 8.190 nan 0.000 0.447 41 V N 0.423 120.366 119.914 0.048 0.000 2.287 41 V HA -0.330 3.790 4.120 -0.000 0.000 0.248 41 V C 2.220 178.333 176.094 0.031 0.000 1.053 41 V CA 2.680 65.004 62.300 0.040 0.000 1.027 41 V CB -0.985 30.863 31.823 0.042 0.000 0.646 41 V HN 0.647 nan 8.190 nan 0.000 0.447 42 N N -0.496 118.222 118.700 0.031 0.000 2.188 42 N HA -0.138 4.602 4.740 -0.000 0.000 0.184 42 N C 2.038 177.563 175.510 0.025 0.000 1.018 42 N CA 0.969 54.034 53.050 0.026 0.000 0.858 42 N CB -0.046 38.456 38.487 0.025 0.000 0.989 42 N HN 0.350 nan 8.380 nan 0.000 0.426 43 R N 0.009 120.527 120.500 0.031 0.000 2.092 43 R HA -0.024 4.316 4.340 -0.000 0.000 0.231 43 R C 1.997 178.319 176.300 0.036 0.000 1.119 43 R CA 0.854 56.973 56.100 0.031 0.000 0.970 43 R CB -0.231 30.090 30.300 0.034 0.000 0.864 43 R HN 0.307 nan 8.270 nan 0.000 0.440 44 L N -0.260 120.989 121.223 0.043 0.000 2.093 44 L HA -0.131 4.209 4.340 -0.000 0.000 0.208 44 L C 2.248 179.135 176.870 0.028 0.000 1.085 44 L CA 1.219 56.090 54.840 0.051 0.000 0.755 44 L CB -0.612 41.486 42.059 0.064 0.000 0.904 44 L HN 0.210 nan 8.230 nan 0.000 0.435 45 T N -0.757 113.805 114.554 0.013 0.000 2.674 45 T HA -0.165 4.185 4.350 -0.000 0.000 0.265 45 T C 2.145 176.851 174.700 0.010 0.000 1.039 45 T CA 1.766 63.867 62.100 0.001 0.000 1.150 45 T CB -0.195 68.674 68.868 0.002 0.000 0.864 45 T HN 0.282 nan 8.240 nan 0.000 0.427 46 S N 1.958 117.667 115.700 0.015 0.000 2.370 46 S HA -0.075 4.395 4.470 -0.000 0.000 0.226 46 S C 1.689 176.299 174.600 0.017 0.000 1.033 46 S CA 0.897 59.106 58.200 0.015 0.000 1.011 46 S CB -0.340 62.870 63.200 0.016 0.000 0.852 46 S HN 0.518 nan 8.310 nan 0.000 0.457 47 N N 1.157 119.870 118.700 0.022 0.000 2.314 47 N HA 0.293 5.033 4.740 -0.000 0.000 0.200 47 N C 1.475 177.003 175.510 0.029 0.000 1.135 47 N CA 0.436 53.501 53.050 0.025 0.000 0.835 47 N CB 0.086 38.590 38.487 0.027 0.000 0.989 47 N HN 0.337 nan 8.380 nan 0.000 0.478 48 A N 1.438 124.274 122.820 0.026 0.000 1.863 48 A HA -0.251 4.069 4.320 -0.000 0.000 0.218 48 A C 2.440 180.042 177.584 0.031 0.000 1.233 48 A CA 2.074 54.127 52.037 0.028 0.000 0.655 48 A CB -0.932 18.076 19.000 0.014 0.000 0.839 48 A HN 0.277 nan 8.150 nan 0.000 0.454 49 S N 0.046 115.759 115.700 0.021 0.000 2.365 49 S HA -0.178 4.292 4.470 -0.000 0.000 0.225 49 S C 2.270 176.883 174.600 0.022 0.000 1.039 49 S CA 1.643 59.853 58.200 0.017 0.000 1.033 49 S CB -0.519 62.688 63.200 0.011 0.000 0.887 49 S HN 0.685 nan 8.310 nan 0.000 0.447 50 S N 1.663 117.376 115.700 0.022 0.000 2.359 50 S HA -0.063 4.407 4.470 -0.000 0.000 0.224 50 S C 1.806 176.423 174.600 0.029 0.000 1.035 50 S CA 1.193 59.407 58.200 0.022 0.000 1.018 50 S CB -0.507 62.704 63.200 0.019 0.000 0.876 50 S HN 0.399 nan 8.310 nan 0.000 0.448 51 I N 1.736 122.328 120.570 0.036 0.000 2.099 51 I HA -0.207 3.963 4.170 -0.000 0.000 0.239 51 I C 2.628 178.777 176.117 0.054 0.000 1.066 51 I CA 1.619 62.946 61.300 0.044 0.000 1.324 51 I CB -0.724 37.316 38.000 0.066 0.000 1.037 51 I HN 0.293 nan 8.210 nan 0.000 0.401 52 V N -0.197 119.753 119.914 0.059 0.000 2.332 52 V HA -0.247 3.873 4.120 -0.000 0.000 0.248 52 V C 2.587 178.724 176.094 0.071 0.000 1.055 52 V CA 1.756 64.094 62.300 0.064 0.000 1.038 52 V CB -1.451 30.398 31.823 0.043 0.000 0.651 52 V HN 0.359 nan 8.190 nan 0.000 0.450 53 A N 1.353 124.207 122.820 0.055 0.000 1.865 53 A HA -0.271 4.049 4.320 -0.000 0.000 0.217 53 A C 2.119 179.769 177.584 0.109 0.000 1.191 53 A CA 2.481 54.565 52.037 0.079 0.000 0.623 53 A CB -1.240 17.789 19.000 0.048 0.000 0.826 53 A HN 0.760 nan 8.150 nan 0.000 0.444 54 N N 0.046 118.782 118.700 0.060 0.000 2.166 54 N HA -0.082 4.658 4.740 -0.000 0.000 0.186 54 N C 1.958 177.483 175.510 0.025 0.000 1.019 54 N CA 0.921 53.990 53.050 0.031 0.000 0.856 54 N CB -0.260 38.234 38.487 0.011 0.000 0.993 54 N HN 0.509 nan 8.380 nan 0.000 0.426 55 A N 0.812 123.662 122.820 0.049 0.000 1.972 55 A HA -0.206 4.114 4.320 -0.000 0.000 0.219 55 A C 1.975 179.599 177.584 0.067 0.000 1.169 55 A CA 1.090 53.155 52.037 0.047 0.000 0.635 55 A CB -0.739 18.302 19.000 0.068 0.000 0.810 55 A HN 0.484 nan 8.150 nan 0.000 0.446 56 Y N 0.345 120.621 120.300 -0.041 0.000 2.130 56 Y HA -0.114 4.436 4.550 -0.000 0.000 0.287 56 Y C 2.452 178.264 175.900 -0.147 0.000 1.124 56 Y CA 1.769 59.819 58.100 -0.084 0.000 1.118 56 Y CB -0.500 37.910 38.460 -0.082 0.000 0.994 56 Y HN 0.212 nan 8.280 nan 0.000 0.497 57 R N 0.200 120.557 120.500 -0.239 0.000 2.103 57 R HA -0.218 4.121 4.340 -0.000 0.000 0.242 57 R C 2.431 178.574 176.300 -0.262 0.000 1.142 57 R CA 1.410 57.320 56.100 -0.317 0.000 0.960 57 R CB -0.793 29.433 30.300 -0.124 0.000 0.858 57 R HN 0.497 nan 8.270 nan 0.000 0.439 58 A N 0.973 123.700 122.820 -0.155 0.000 1.930 58 A HA -0.147 4.173 4.320 -0.000 0.000 0.217 58 A C 2.072 179.581 177.584 -0.125 0.000 1.175 58 A CA 0.980 52.951 52.037 -0.111 0.000 0.627 58 A CB -0.367 18.596 19.000 -0.062 0.000 0.815 58 A HN 0.211 nan 8.150 nan 0.000 0.443 59 L N 0.484 121.620 121.223 -0.146 0.000 2.056 59 L HA -0.104 4.236 4.340 -0.000 0.000 0.207 59 L C 2.631 179.406 176.870 -0.158 0.000 1.078 59 L CA 2.263 57.047 54.840 -0.094 0.000 0.749 59 L CB -0.551 41.507 42.059 -0.002 0.000 0.901 59 L HN 0.377 nan 8.230 nan 0.000 0.433 60 V N -2.173 117.446 119.914 -0.493 0.000 2.343 60 V HA -0.203 3.917 4.120 -0.000 0.000 0.247 60 V C 2.489 178.447 176.094 -0.226 0.000 1.051 60 V CA 1.622 63.568 62.300 -0.591 0.000 1.036 60 V CB -1.966 29.264 31.823 -0.989 0.000 0.654 60 V HN 0.397 nan 8.190 nan 0.000 0.451 61 A N 0.142 122.837 122.820 -0.208 0.000 2.019 61 A HA -0.207 4.113 4.320 -0.000 0.000 0.219 61 A C 2.253 179.800 177.584 -0.062 0.000 1.164 61 A CA 1.970 53.937 52.037 -0.116 0.000 0.644 61 A CB -0.557 18.378 19.000 -0.108 0.000 0.805 61 A HN 0.791 nan 8.150 nan 0.000 0.449 62 E N -0.126 120.044 120.200 -0.050 0.000 2.005 62 E HA -0.048 4.302 4.350 -0.000 0.000 0.191 62 E C 0.650 177.260 176.600 0.016 0.000 0.987 62 E CA 0.523 56.915 56.400 -0.014 0.000 0.814 62 E CB 0.026 29.723 29.700 -0.006 0.000 0.772 62 E HN 0.473 nan 8.360 nan 0.000 0.453 63 R N 1.159 121.697 120.500 0.064 0.000 2.790 63 R HA 0.194 4.534 4.340 -0.000 0.000 0.274 63 R C -1.984 174.417 176.300 0.168 0.000 1.334 63 R CA -1.309 54.843 56.100 0.087 0.000 1.543 63 R CB 1.228 31.576 30.300 0.080 0.000 1.154 63 R HN 0.303 nan 8.270 nan 0.000 0.601 64 P HA -0.190 nan 4.420 nan 0.000 0.220 64 P C 0.334 177.721 177.300 0.146 0.000 1.148 64 P CA 1.208 64.386 63.100 0.130 0.000 0.803 64 P CB 0.514 32.235 31.700 0.035 0.000 0.782 65 Q N 0.150 119.983 119.800 0.054 0.000 2.170 65 Q HA -0.084 4.256 4.340 -0.000 0.000 0.203 65 Q C 2.257 178.220 176.000 -0.061 0.000 0.976 65 Q CA 1.142 56.937 55.803 -0.013 0.000 0.858 65 Q CB -1.839 26.874 28.738 -0.041 0.000 0.907 65 Q HN 0.097 nan 8.270 nan 0.000 0.433 66 V N 0.061 119.907 119.914 -0.114 0.000 2.568 66 V HA -0.211 3.909 4.120 -0.000 0.000 0.253 66 V C 1.081 176.827 176.094 -0.580 0.000 1.072 66 V CA 1.587 63.636 62.300 -0.418 0.000 1.084 66 V CB -0.520 30.876 31.823 -0.713 0.000 0.676 66 V HN 0.340 nan 8.190 nan 0.000 0.469 67 F N -1.442 118.514 119.950 0.010 0.000 2.682 67 F HA 0.333 4.860 4.527 -0.000 0.000 0.308 67 F C 1.126 177.017 175.800 0.151 0.000 1.093 67 F CA -0.508 57.542 58.000 0.084 0.000 1.244 67 F CB -0.188 38.856 39.000 0.074 0.000 1.052 67 F HN 0.089 nan 8.300 nan 0.000 0.573 68 N N 1.036 119.799 118.700 0.105 0.000 2.491 68 N HA 0.283 5.023 4.740 -0.000 0.000 0.279 68 N C -2.592 172.529 175.510 -0.648 0.000 1.236 68 N CA -1.495 51.470 53.050 -0.142 0.000 0.982 68 N CB 0.454 38.875 38.487 -0.109 0.000 1.194 68 N HN -0.294 nan 8.380 nan 0.000 0.582 69 P HA -0.035 nan 4.420 nan 0.000 0.261 69 P C 0.697 177.689 177.300 -0.514 0.000 1.173 69 P CA 1.160 63.563 63.100 -1.162 0.000 0.760 69 P CB 0.130 31.379 31.700 -0.752 0.000 0.783 70 G N 2.071 110.653 108.800 -0.363 0.000 2.336 70 G HA2 -0.195 3.765 3.960 -0.000 0.000 0.233 70 G HA3 -0.195 3.765 3.960 -0.000 0.000 0.233 70 G C 0.728 175.543 174.900 -0.142 0.000 1.053 70 G CA -0.126 44.865 45.100 -0.181 0.000 0.625 70 G HN 0.892 nan 8.290 nan 0.000 0.511 71 G N 0.960 109.654 108.800 -0.176 0.000 2.630 71 G HA2 0.428 4.388 3.960 -0.000 0.000 0.236 71 G HA3 0.428 4.388 3.960 -0.000 0.000 0.236 71 G C -0.620 174.212 174.900 -0.113 0.000 1.248 71 G CA 0.211 45.223 45.100 -0.147 0.000 0.844 71 G HN 0.260 nan 8.290 nan 0.000 0.588 72 P HA 0.054 nan 4.420 nan 0.000 0.234 72 P C 0.866 178.103 177.300 -0.105 0.000 1.167 72 P CA 0.463 63.498 63.100 -0.108 0.000 0.763 72 P CB 0.389 32.008 31.700 -0.135 0.000 0.835 73 C N -1.727 117.480 119.300 -0.155 0.000 3.098 73 C HA 0.389 4.849 4.460 -0.000 0.000 0.265 73 C C 0.378 175.407 174.990 0.065 0.000 1.572 73 C CA -0.801 58.165 59.018 -0.087 0.000 1.788 73 C CB -2.093 25.485 27.740 -0.269 0.000 2.982 73 C HN 0.011 nan 8.230 nan 0.000 0.532 74 F N 2.258 122.110 119.950 -0.163 0.000 2.403 74 F HA 0.533 5.060 4.527 -0.000 0.000 0.320 74 F C 0.541 176.193 175.800 -0.246 0.000 1.176 74 F CA 0.977 58.829 58.000 -0.247 0.000 1.206 74 F CB 0.158 38.901 39.000 -0.429 0.000 1.235 74 F HN 0.622 nan 8.300 nan 0.000 0.565 75 H N 2.285 120.845 119.070 -0.849 0.000 4.610 75 H HA -0.150 4.406 4.556 -0.000 0.000 0.277 75 H C 0.720 175.843 175.328 -0.342 0.000 0.598 75 H CA 0.267 55.959 56.048 -0.594 0.000 0.749 75 H CB -0.395 29.226 29.762 -0.235 0.000 1.025 75 H HN 0.696 nan 8.280 nan 0.000 0.314 76 H N 2.248 121.271 119.070 -0.077 0.000 2.357 76 H HA -0.180 4.376 4.556 -0.000 0.000 0.296 76 H C 2.401 177.715 175.328 -0.023 0.000 1.108 76 H CA 1.882 57.900 56.048 -0.050 0.000 1.273 76 H CB -0.003 29.727 29.762 -0.053 0.000 1.367 76 H HN 0.446 nan 8.280 nan 0.000 0.498 77 R N 1.333 121.900 120.500 0.112 0.000 2.113 77 R HA -0.141 4.199 4.340 -0.000 0.000 0.244 77 R C 1.800 178.131 176.300 0.052 0.000 1.142 77 R CA 1.508 57.646 56.100 0.063 0.000 0.953 77 R CB -0.489 29.838 30.300 0.045 0.000 0.860 77 R HN 0.526 nan 8.270 nan 0.000 0.438 78 N N -0.566 118.173 118.700 0.064 0.000 2.148 78 N HA -0.118 4.622 4.740 -0.000 0.000 0.186 78 N C 1.756 177.294 175.510 0.047 0.000 1.031 78 N CA 0.602 53.687 53.050 0.057 0.000 0.848 78 N CB 0.040 38.569 38.487 0.070 0.000 1.005 78 N HN 0.233 nan 8.380 nan 0.000 0.427 79 Q N 1.089 120.915 119.800 0.045 0.000 2.029 79 Q HA -0.181 4.159 4.340 -0.000 0.000 0.209 79 Q C 2.080 178.043 176.000 -0.061 0.000 0.999 79 Q CA 1.692 57.525 55.803 0.049 0.000 0.857 79 Q CB -0.694 28.052 28.738 0.013 0.000 0.926 79 Q HN 0.384 nan 8.270 nan 0.000 0.415 80 A N 0.759 123.550 122.820 -0.048 0.000 2.015 80 A HA 0.000 4.320 4.320 -0.000 0.000 0.219 80 A C 2.304 179.832 177.584 -0.093 0.000 1.163 80 A CA 1.662 53.647 52.037 -0.086 0.000 0.646 80 A CB -0.504 18.474 19.000 -0.037 0.000 0.806 80 A HN 0.387 nan 8.150 nan 0.000 0.448 81 A N -1.077 121.714 122.820 -0.048 0.000 1.898 81 A HA -0.175 4.145 4.320 -0.000 0.000 0.216 81 A C 2.376 179.922 177.584 -0.063 0.000 1.181 81 A CA 1.525 53.533 52.037 -0.048 0.000 0.620 81 A CB -1.365 17.639 19.000 0.007 0.000 0.819 81 A HN 0.770 nan 8.150 nan 0.000 0.442 82 C N -0.384 118.902 119.300 -0.023 0.000 2.429 82 C HA -0.063 4.397 4.460 -0.000 0.000 0.277 82 C C 2.548 177.504 174.990 -0.057 0.000 1.262 82 C CA 1.085 60.109 59.018 0.011 0.000 1.733 82 C CB -1.381 26.435 27.740 0.126 0.000 2.010 82 C HN 0.588 nan 8.230 nan 0.000 0.483 83 I N 0.551 121.020 120.570 -0.168 0.000 2.127 83 I HA -0.203 3.967 4.170 -0.000 0.000 0.241 83 I C 2.927 178.938 176.117 -0.178 0.000 1.075 83 I CA 1.970 63.142 61.300 -0.213 0.000 1.334 83 I CB -0.744 37.066 38.000 -0.316 0.000 1.040 83 I HN 0.404 nan 8.210 nan 0.000 0.405 84 R N 1.046 121.407 120.500 -0.232 0.000 2.113 84 R HA -0.261 4.079 4.340 -0.000 0.000 0.244 84 R C 1.793 177.705 176.300 -0.646 0.000 1.142 84 R CA 2.548 58.412 56.100 -0.393 0.000 0.953 84 R CB -0.328 29.726 30.300 -0.411 0.000 0.860 84 R HN 0.317 nan 8.270 nan 0.000 0.438 85 D N 0.358 120.492 120.400 -0.443 0.000 2.117 85 D HA -0.131 4.509 4.640 -0.000 0.000 0.197 85 D C 1.987 178.285 176.300 -0.003 0.000 0.987 85 D CA 1.114 54.961 54.000 -0.255 0.000 0.829 85 D CB -0.158 40.670 40.800 0.047 0.000 0.961 85 D HN 0.253 nan 8.370 nan 0.000 0.460 86 L N 0.243 121.476 121.223 0.017 0.000 2.083 86 L HA -0.076 4.264 4.340 -0.000 0.000 0.209 86 L C 2.497 179.432 176.870 0.107 0.000 1.083 86 L CA 1.342 56.239 54.840 0.096 0.000 0.752 86 L CB -0.682 41.430 42.059 0.089 0.000 0.899 86 L HN 0.125 nan 8.230 nan 0.000 0.433 87 G N -0.558 108.264 108.800 0.037 0.000 2.432 87 G HA2 -0.255 3.704 3.960 -0.000 0.000 0.219 87 G HA3 -0.255 3.704 3.960 -0.000 0.000 0.219 87 G C 1.382 176.427 174.900 0.242 0.000 1.135 87 G CA 0.296 45.446 45.100 0.084 0.000 0.767 87 G HN 0.155 nan 8.290 nan 0.000 0.550 88 F N 1.091 121.095 119.950 0.089 0.000 2.113 88 F HA 0.063 4.590 4.527 -0.000 0.000 0.297 88 F C 2.695 178.607 175.800 0.187 0.000 1.103 88 F CA -0.359 57.734 58.000 0.154 0.000 1.248 88 F CB -0.725 38.383 39.000 0.179 0.000 0.999 88 F HN 0.027 nan 8.300 nan 0.000 0.475 89 I N -0.206 120.569 120.570 0.342 0.000 2.127 89 I HA -0.284 3.886 4.170 -0.000 0.000 0.241 89 I C 2.583 178.765 176.117 0.108 0.000 1.075 89 I CA 1.165 62.595 61.300 0.217 0.000 1.334 89 I CB -1.558 36.560 38.000 0.197 0.000 1.040 89 I HN 0.129 nan 8.210 nan 0.000 0.405 90 L N 1.080 122.366 121.223 0.105 0.000 2.013 90 L HA -0.230 4.110 4.340 -0.000 0.000 0.212 90 L C 2.820 179.622 176.870 -0.112 0.000 1.073 90 L CA 1.900 56.755 54.840 0.025 0.000 0.753 90 L CB -0.710 41.412 42.059 0.104 0.000 0.890 90 L HN 0.135 nan 8.230 nan 0.000 0.432 91 R N -1.953 118.468 120.500 -0.133 0.000 2.091 91 R HA -0.229 4.111 4.340 -0.000 0.000 0.238 91 R C 2.267 178.097 176.300 -0.783 0.000 1.136 91 R CA 2.168 58.001 56.100 -0.445 0.000 0.959 91 R CB -0.477 29.581 30.300 -0.403 0.000 0.856 91 R HN 0.466 nan 8.270 nan 0.000 0.437 92 Y N -0.676 119.398 120.300 -0.376 0.000 2.395 92 Y HA -0.087 4.462 4.550 -0.000 0.000 0.293 92 Y C 2.160 177.909 175.900 -0.252 0.000 1.123 92 Y CA 0.677 58.625 58.100 -0.253 0.000 1.227 92 Y CB 0.135 38.550 38.460 -0.076 0.000 1.012 92 Y HN -0.108 nan 8.280 nan 0.000 0.552 93 V N -0.826 118.985 119.914 -0.172 0.000 2.358 93 V HA -0.277 3.843 4.120 -0.000 0.000 0.246 93 V C 2.135 178.088 176.094 -0.235 0.000 1.047 93 V CA 2.370 64.494 62.300 -0.292 0.000 1.035 93 V CB -0.848 30.629 31.823 -0.576 0.000 0.658 93 V HN 0.416 nan 8.190 nan 0.000 0.452 94 T N -0.738 113.671 114.554 -0.241 0.000 2.674 94 T HA -0.205 4.145 4.350 -0.000 0.000 0.265 94 T C 1.817 176.460 174.700 -0.095 0.000 1.039 94 T CA 1.898 63.896 62.100 -0.169 0.000 1.150 94 T CB -0.389 68.341 68.868 -0.231 0.000 0.864 94 T HN 0.411 nan 8.240 nan 0.000 0.427 95 Y N 1.874 122.095 120.300 -0.131 0.000 2.151 95 Y HA -0.112 4.438 4.550 -0.000 0.000 0.284 95 Y C 3.006 178.818 175.900 -0.147 0.000 1.166 95 Y CA 0.294 58.316 58.100 -0.131 0.000 1.163 95 Y CB -1.214 37.157 38.460 -0.148 0.000 0.974 95 Y HN 0.158 nan 8.280 nan 0.000 0.511 96 S N -0.708 114.941 115.700 -0.084 0.000 2.399 96 S HA -0.131 4.339 4.470 -0.000 0.000 0.231 96 S C 2.320 176.760 174.600 -0.266 0.000 1.022 96 S CA 1.167 59.153 58.200 -0.357 0.000 0.983 96 S CB -0.540 62.166 63.200 -0.823 0.000 0.803 96 S HN 0.230 nan 8.310 nan 0.000 0.480 97 V N 1.621 121.513 119.914 -0.037 0.000 2.323 97 V HA -0.083 4.037 4.120 -0.000 0.000 0.244 97 V C 2.194 178.344 176.094 0.093 0.000 1.041 97 V CA 1.390 63.806 62.300 0.192 0.000 1.025 97 V CB -0.520 31.412 31.823 0.182 0.000 0.656 97 V HN 0.404 nan 8.190 nan 0.000 0.451 98 L N 0.891 122.145 121.223 0.053 0.000 2.083 98 L HA -0.057 4.282 4.340 -0.000 0.000 0.209 98 L C 2.253 179.127 176.870 0.007 0.000 1.083 98 L CA 2.454 57.319 54.840 0.042 0.000 0.752 98 L CB -0.777 41.318 42.059 0.060 0.000 0.899 98 L HN 0.211 nan 8.230 nan 0.000 0.433 99 A N -1.174 121.636 122.820 -0.017 0.000 1.975 99 A HA 0.340 4.660 4.320 -0.000 0.000 0.215 99 A C 1.963 179.482 177.584 -0.108 0.000 1.170 99 A CA 0.866 52.862 52.037 -0.068 0.000 0.656 99 A CB -0.771 18.187 19.000 -0.070 0.000 0.821 99 A HN 0.886 nan 8.150 nan 0.000 0.449 100 G N -1.172 107.605 108.800 -0.037 0.000 2.162 100 G HA2 -0.234 3.726 3.960 -0.000 0.000 0.260 100 G HA3 -0.234 3.726 3.960 -0.000 0.000 0.260 100 G C -0.094 174.813 174.900 0.012 0.000 0.976 100 G CA 0.544 45.646 45.100 0.004 0.000 0.655 100 G HN 0.711 nan 8.290 nan 0.000 0.533 101 D N -1.367 119.006 120.400 -0.045 0.000 2.601 101 D HA 0.615 5.254 4.640 -0.000 0.000 0.230 101 D C 0.686 176.909 176.300 -0.128 0.000 1.106 101 D CA 0.228 54.199 54.000 -0.048 0.000 0.873 101 D CB 1.749 42.509 40.800 -0.067 0.000 1.515 101 D HN -0.102 nan 8.370 nan 0.000 0.468 102 T N 0.394 114.887 114.554 -0.101 0.000 3.086 102 T HA 0.011 4.361 4.350 -0.000 0.000 0.250 102 T C 1.726 176.361 174.700 -0.107 0.000 1.074 102 T CA 1.079 63.071 62.100 -0.180 0.000 0.988 102 T CB -0.068 68.751 68.868 -0.081 0.000 0.988 102 T HN 0.446 nan 8.240 nan 0.000 0.530 103 S N 0.756 116.413 115.700 -0.072 0.000 2.359 103 S HA -0.144 4.326 4.470 -0.000 0.000 0.223 103 S C 1.978 176.549 174.600 -0.048 0.000 1.039 103 S CA 1.736 59.905 58.200 -0.052 0.000 1.042 103 S CB -1.154 62.021 63.200 -0.042 0.000 0.915 103 S HN 0.336 nan 8.310 nan 0.000 0.439 104 V N 2.904 122.799 119.914 -0.032 0.000 2.278 104 V HA -0.306 3.813 4.120 -0.000 0.000 0.251 104 V C 2.707 178.825 176.094 0.040 0.000 1.062 104 V CA 2.628 64.943 62.300 0.025 0.000 1.038 104 V CB -1.036 30.832 31.823 0.076 0.000 0.646 104 V HN 0.686 nan 8.190 nan 0.000 0.447 105 M N 0.105 119.714 119.600 0.015 0.000 2.117 105 M HA -0.175 4.305 4.480 -0.000 0.000 0.262 105 M C 1.860 178.070 176.300 -0.151 0.000 1.065 105 M CA 2.126 57.387 55.300 -0.065 0.000 1.114 105 M CB -0.376 32.181 32.600 -0.073 0.000 1.361 105 M HN 0.317 nan 8.290 nan 0.000 0.408 106 D N 1.022 121.361 120.400 -0.101 0.000 2.084 106 D HA -0.168 4.472 4.640 -0.000 0.000 0.194 106 D C 1.617 177.851 176.300 -0.110 0.000 0.990 106 D CA 1.778 55.723 54.000 -0.090 0.000 0.826 106 D CB -0.563 40.202 40.800 -0.057 0.000 0.971 106 D HN 0.519 nan 8.370 nan 0.000 0.453 107 D N 0.610 120.950 120.400 -0.101 0.000 2.107 107 D HA -0.049 4.591 4.640 -0.000 0.000 0.204 107 D C 2.132 178.346 176.300 -0.143 0.000 0.978 107 D CA 0.487 54.427 54.000 -0.099 0.000 0.852 107 D CB -0.204 40.555 40.800 -0.068 0.000 1.008 107 D HN 0.021 nan 8.370 nan 0.000 0.458 108 R N 0.197 120.600 120.500 -0.162 0.000 2.152 108 R HA -0.064 4.276 4.340 -0.000 0.000 0.232 108 R C 2.032 178.054 176.300 -0.463 0.000 1.117 108 R CA 0.444 56.412 56.100 -0.220 0.000 0.981 108 R CB -0.715 29.551 30.300 -0.057 0.000 0.870 108 R HN 0.324 nan 8.270 nan 0.000 0.451 109 C N -1.549 117.413 119.300 -0.563 0.000 2.638 109 C HA 0.238 4.697 4.460 -0.000 0.000 0.470 109 C C 1.812 176.619 174.990 -0.304 0.000 1.382 109 C CA -0.256 58.401 59.018 -0.602 0.000 2.604 109 C CB -0.387 26.717 27.740 -1.060 0.000 2.937 109 C HN 0.236 nan 8.230 nan 0.000 0.556 110 L N 2.492 123.580 121.223 -0.225 0.000 2.509 110 L HA 0.158 4.498 4.340 -0.000 0.000 0.222 110 L C 2.102 178.909 176.870 -0.105 0.000 1.123 110 L CA 0.882 55.645 54.840 -0.128 0.000 0.856 110 L CB -1.195 40.816 42.059 -0.081 0.000 0.985 110 L HN 0.477 nan 8.230 nan 0.000 0.456 111 N N 1.034 119.662 118.700 -0.120 0.000 2.100 111 N HA -0.230 4.510 4.740 -0.000 0.000 0.199 111 N C 1.315 176.781 175.510 -0.073 0.000 1.017 111 N CA 2.109 55.105 53.050 -0.090 0.000 0.890 111 N CB -0.198 38.231 38.487 -0.096 0.000 1.080 111 N HN 0.390 nan 8.380 nan 0.000 0.525 112 G N -0.507 108.241 108.800 -0.087 0.000 4.100 112 G HA2 0.275 4.235 3.960 -0.000 0.000 0.294 112 G HA3 0.275 4.235 3.960 -0.000 0.000 0.294 112 G C 0.990 175.829 174.900 -0.101 0.000 1.040 112 G CA -0.308 44.748 45.100 -0.073 0.000 0.829 112 G HN 0.248 nan 8.290 nan 0.000 0.505 113 L N 0.722 121.867 121.223 -0.129 0.000 2.131 113 L HA 0.123 4.463 4.340 -0.000 0.000 0.210 113 L C 2.651 179.429 176.870 -0.153 0.000 1.092 113 L CA 1.757 56.464 54.840 -0.221 0.000 0.759 113 L CB -0.233 41.702 42.059 -0.207 0.000 0.903 113 L HN 0.342 nan 8.230 nan 0.000 0.435 114 R N -0.706 119.779 120.500 -0.024 0.000 2.081 114 R HA -0.189 4.150 4.340 -0.000 0.000 0.235 114 R C 2.005 178.338 176.300 0.055 0.000 1.131 114 R CA 1.711 57.846 56.100 0.059 0.000 0.960 114 R CB -0.054 30.275 30.300 0.048 0.000 0.856 114 R HN 0.342 nan 8.270 nan 0.000 0.436 115 E N -0.292 119.914 120.200 0.009 0.000 2.072 115 E HA -0.086 4.264 4.350 -0.000 0.000 0.191 115 E C 1.955 178.563 176.600 0.014 0.000 0.985 115 E CA 1.957 58.364 56.400 0.013 0.000 0.801 115 E CB -0.253 29.444 29.700 -0.004 0.000 0.750 115 E HN 0.322 nan 8.360 nan 0.000 0.452 116 T N 0.199 114.732 114.554 -0.035 0.000 2.607 116 T HA -0.219 4.131 4.350 -0.000 0.000 0.267 116 T C 1.668 176.396 174.700 0.047 0.000 1.049 116 T CA 1.570 63.641 62.100 -0.048 0.000 1.162 116 T CB -0.733 68.034 68.868 -0.168 0.000 0.863 116 T HN 0.278 nan 8.240 nan 0.000 0.424 117 Y N 1.264 121.574 120.300 0.017 0.000 2.207 117 Y HA -0.235 4.315 4.550 -0.000 0.000 0.287 117 Y C 3.072 178.977 175.900 0.009 0.000 1.156 117 Y CA 1.116 59.225 58.100 0.015 0.000 1.182 117 Y CB -0.135 38.336 38.460 0.018 0.000 0.979 117 Y HN 0.303 nan 8.280 nan 0.000 0.521 118 Q N 0.645 120.552 119.800 0.178 0.000 1.990 118 Q HA -0.134 4.206 4.340 -0.000 0.000 0.200 118 Q C 1.404 177.445 176.000 0.069 0.000 0.980 118 Q CA 1.209 57.070 55.803 0.095 0.000 0.832 118 Q CB -0.207 28.572 28.738 0.068 0.000 0.897 118 Q HN 0.329 nan 8.270 nan 0.000 0.427 119 A N 0.463 123.319 122.820 0.059 0.000 2.958 119 A HA 0.254 4.574 4.320 -0.000 0.000 0.247 119 A C 0.363 177.978 177.584 0.052 0.000 1.679 119 A CA 0.132 52.194 52.037 0.043 0.000 1.345 119 A CB -0.207 18.811 19.000 0.029 0.000 1.013 119 A HN 0.463 nan 8.150 nan 0.000 0.641 120 L N -1.894 119.368 121.223 0.065 0.000 4.470 120 L HA 0.307 4.647 4.340 -0.000 0.000 0.444 120 L C 0.976 177.881 176.870 0.058 0.000 1.083 120 L CA 1.171 56.054 54.840 0.072 0.000 1.613 120 L CB -0.288 41.839 42.059 0.112 0.000 1.591 120 L HN 0.848 nan 8.230 nan 0.000 0.608 121 G N 0.978 109.802 108.800 0.041 0.000 2.283 121 G HA2 -0.291 3.669 3.960 -0.000 0.000 0.280 121 G HA3 -0.291 3.669 3.960 -0.000 0.000 0.280 121 G C 0.359 175.252 174.900 -0.012 0.000 1.029 121 G CA 0.850 45.958 45.100 0.013 0.000 0.840 121 G HN 0.404 nan 8.290 nan 0.000 0.505 122 T N 0.400 114.949 114.554 -0.007 0.000 2.799 122 T HA 0.468 4.818 4.350 -0.000 0.000 0.286 122 T C -0.334 174.298 174.700 -0.114 0.000 0.973 122 T CA -0.741 61.302 62.100 -0.094 0.000 1.035 122 T CB 1.694 70.462 68.868 -0.166 0.000 0.932 122 T HN -0.024 nan 8.240 nan 0.000 0.469 123 P HA -0.132 nan 4.420 nan 0.000 0.218 123 P C 1.344 178.587 177.300 -0.094 0.000 1.150 123 P CA 1.722 64.755 63.100 -0.112 0.000 0.841 123 P CB -0.038 31.583 31.700 -0.131 0.000 0.784 124 G N 0.311 109.022 108.800 -0.148 0.000 3.639 124 G HA2 -0.423 3.537 3.960 -0.000 0.000 0.224 124 G HA3 -0.423 3.537 3.960 -0.000 0.000 0.224 124 G C 1.151 176.027 174.900 -0.041 0.000 1.339 124 G CA 0.888 45.938 45.100 -0.084 0.000 0.933 124 G HN 0.488 nan 8.290 nan 0.000 0.568 125 D N 1.727 122.110 120.400 -0.027 0.000 2.219 125 D HA 0.264 4.904 4.640 -0.000 0.000 0.205 125 D C 2.413 178.707 176.300 -0.011 0.000 0.970 125 D CA 1.922 55.917 54.000 -0.008 0.000 0.851 125 D CB -0.797 39.999 40.800 -0.006 0.000 0.943 125 D HN 0.999 nan 8.370 nan 0.000 0.488 126 A N 0.859 123.658 122.820 -0.035 0.000 1.968 126 A HA 0.027 4.347 4.320 -0.000 0.000 0.217 126 A C 2.542 180.124 177.584 -0.004 0.000 1.169 126 A CA 0.855 52.880 52.037 -0.020 0.000 0.638 126 A CB -0.546 18.424 19.000 -0.050 0.000 0.812 126 A HN 0.182 nan 8.150 nan 0.000 0.446 127 V N -0.277 119.608 119.914 -0.048 0.000 2.453 127 V HA -0.176 3.944 4.120 -0.000 0.000 0.247 127 V C 3.009 179.131 176.094 0.047 0.000 1.048 127 V CA 1.657 63.942 62.300 -0.024 0.000 1.049 127 V CB -0.954 30.796 31.823 -0.122 0.000 0.672 127 V HN 0.590 nan 8.190 nan 0.000 0.457 128 A N -0.571 122.275 122.820 0.043 0.000 1.902 128 A HA -0.228 4.092 4.320 -0.000 0.000 0.217 128 A C 2.525 180.144 177.584 0.059 0.000 1.181 128 A CA 2.168 54.244 52.037 0.064 0.000 0.623 128 A CB -0.756 18.276 19.000 0.053 0.000 0.818 128 A HN 0.490 nan 8.150 nan 0.000 0.443 129 S N -0.763 114.962 115.700 0.041 0.000 2.474 129 S HA 0.047 4.517 4.470 -0.000 0.000 0.235 129 S C 1.792 176.417 174.600 0.042 0.000 0.997 129 S CA 1.412 59.632 58.200 0.034 0.000 0.949 129 S CB -0.434 62.781 63.200 0.025 0.000 0.766 129 S HN 0.666 nan 8.310 nan 0.000 0.517 130 G N 0.922 109.760 108.800 0.063 0.000 2.453 130 G HA2 0.087 4.047 3.960 -0.000 0.000 0.215 130 G HA3 0.087 4.047 3.960 -0.000 0.000 0.215 130 G C 1.331 176.286 174.900 0.091 0.000 1.147 130 G CA 0.334 45.482 45.100 0.081 0.000 0.802 130 G HN 0.560 nan 8.290 nan 0.000 0.535 131 I N -0.052 120.586 120.570 0.113 0.000 2.353 131 I HA -0.037 4.133 4.170 -0.000 0.000 0.248 131 I C 2.703 178.875 176.117 0.091 0.000 1.119 131 I CA 0.787 62.188 61.300 0.168 0.000 1.417 131 I CB -0.019 38.108 38.000 0.211 0.000 1.078 131 I HN 0.027 nan 8.210 nan 0.000 0.421 132 K N 1.424 121.852 120.400 0.046 0.000 2.009 132 K HA -0.170 4.150 4.320 -0.000 0.000 0.210 132 K C 2.040 178.594 176.600 -0.076 0.000 1.049 132 K CA 1.612 57.890 56.287 -0.016 0.000 0.929 132 K CB -0.050 32.451 32.500 0.002 0.000 0.714 132 K HN 0.129 nan 8.250 nan 0.000 0.440 133 K N -0.290 120.085 120.400 -0.041 0.000 2.097 133 K HA -0.073 4.247 4.320 -0.000 0.000 0.205 133 K C 2.180 178.731 176.600 -0.081 0.000 1.050 133 K CA 1.415 57.670 56.287 -0.053 0.000 0.938 133 K CB -0.099 32.388 32.500 -0.022 0.000 0.718 133 K HN 0.136 nan 8.250 nan 0.000 0.442 134 M N 1.290 120.854 119.600 -0.061 0.000 2.117 134 M HA -0.211 4.269 4.480 -0.000 0.000 0.262 134 M C 2.270 178.405 176.300 -0.275 0.000 1.065 134 M CA 1.545 56.812 55.300 -0.057 0.000 1.114 134 M CB 0.005 32.655 32.600 0.083 0.000 1.361 134 M HN -0.013 nan 8.290 nan 0.000 0.408 135 K N 0.221 120.285 120.400 -0.560 0.000 2.103 135 K HA -0.224 4.096 4.320 -0.000 0.000 0.207 135 K C 1.439 177.715 176.600 -0.540 0.000 1.048 135 K CA 1.873 57.487 56.287 -1.122 0.000 0.930 135 K CB -0.090 31.839 32.500 -0.952 0.000 0.716 135 K HN 0.461 nan 8.250 nan 0.000 0.444 136 E N 0.157 120.185 120.200 -0.288 0.000 2.028 136 E HA -0.162 4.188 4.350 -0.000 0.000 0.191 136 E C 2.044 178.568 176.600 -0.127 0.000 0.988 136 E CA 1.203 57.504 56.400 -0.165 0.000 0.799 136 E CB -0.159 29.477 29.700 -0.106 0.000 0.755 136 E HN 0.464 nan 8.360 nan 0.000 0.447 137 A N 1.394 124.147 122.820 -0.112 0.000 1.933 137 A HA -0.126 4.194 4.320 -0.000 0.000 0.218 137 A C 2.369 179.923 177.584 -0.051 0.000 1.175 137 A CA 1.680 53.680 52.037 -0.062 0.000 0.628 137 A CB -0.689 18.288 19.000 -0.038 0.000 0.814 137 A HN 0.296 nan 8.150 nan 0.000 0.444 138 A N -0.087 122.681 122.820 -0.086 0.000 1.877 138 A HA -0.080 4.240 4.320 -0.000 0.000 0.216 138 A C 2.181 179.768 177.584 0.005 0.000 1.186 138 A CA 1.553 53.587 52.037 -0.006 0.000 0.620 138 A CB -0.655 18.363 19.000 0.030 0.000 0.822 138 A HN 0.477 nan 8.150 nan 0.000 0.443 139 L N -0.791 120.400 121.223 -0.054 0.000 2.046 139 L HA -0.194 4.146 4.340 -0.000 0.000 0.208 139 L C 2.543 179.408 176.870 -0.010 0.000 1.077 139 L CA 1.403 56.231 54.840 -0.020 0.000 0.747 139 L CB -0.473 41.555 42.059 -0.051 0.000 0.896 139 L HN 0.259 nan 8.230 nan 0.000 0.432 140 K N -0.001 120.386 120.400 -0.023 0.000 2.147 140 K HA -0.099 4.221 4.320 -0.000 0.000 0.205 140 K C 1.978 178.578 176.600 -0.000 0.000 1.049 140 K CA 1.110 57.389 56.287 -0.013 0.000 0.936 140 K CB -0.112 32.376 32.500 -0.020 0.000 0.722 140 K HN 0.280 nan 8.250 nan 0.000 0.446 141 I N 0.476 121.050 120.570 0.007 0.000 2.277 141 I HA -0.099 4.070 4.170 -0.000 0.000 0.243 141 I C 2.348 178.479 176.117 0.023 0.000 1.094 141 I CA 0.920 62.230 61.300 0.016 0.000 1.393 141 I CB -1.570 36.444 38.000 0.024 0.000 1.078 141 I HN -0.059 nan 8.210 nan 0.000 0.417 142 A N 0.665 123.505 122.820 0.033 0.000 2.019 142 A HA -0.194 4.126 4.320 -0.000 0.000 0.219 142 A C 1.994 179.595 177.584 0.029 0.000 1.164 142 A CA 1.810 53.870 52.037 0.039 0.000 0.644 142 A CB -0.656 18.380 19.000 0.059 0.000 0.805 142 A HN 0.424 nan 8.150 nan 0.000 0.449 143 N N -0.101 118.611 118.700 0.020 0.000 2.236 143 N HA 0.029 4.769 4.740 -0.000 0.000 0.196 143 N C -0.305 175.211 175.510 0.010 0.000 1.114 143 N CA -0.028 53.030 53.050 0.014 0.000 0.859 143 N CB -0.175 38.318 38.487 0.009 0.000 0.982 143 N HN 0.410 nan 8.380 nan 0.000 0.493 144 D N 0.673 121.079 120.400 0.010 0.000 2.502 144 D HA -0.025 4.615 4.640 -0.000 0.000 0.249 144 D C -1.563 174.742 176.300 0.009 0.000 1.188 144 D CA -1.018 52.987 54.000 0.008 0.000 0.890 144 D CB 1.083 41.888 40.800 0.008 0.000 1.140 144 D HN 0.142 nan 8.370 nan 0.000 0.505 145 P HA -0.069 nan 4.420 nan 0.000 0.220 145 P C -0.553 176.752 177.300 0.007 0.000 1.148 145 P CA 0.597 63.702 63.100 0.007 0.000 0.803 145 P CB 0.083 31.787 31.700 0.005 0.000 0.782 146 N N -0.152 118.552 118.700 0.007 0.000 2.483 146 N HA 0.312 5.051 4.740 -0.000 0.000 0.264 146 N C 1.198 176.713 175.510 0.008 0.000 1.197 146 N CA 0.872 53.926 53.050 0.007 0.000 0.927 146 N CB -0.053 38.437 38.487 0.006 0.000 1.065 146 N HN 0.073 nan 8.380 nan 0.000 0.461 147 G N 1.349 110.154 108.800 0.008 0.000 2.176 147 G HA2 -0.273 3.687 3.960 -0.000 0.000 0.253 147 G HA3 -0.273 3.687 3.960 -0.000 0.000 0.253 147 G C -0.029 174.877 174.900 0.010 0.000 0.979 147 G CA -0.135 44.970 45.100 0.009 0.000 0.641 147 G HN 0.557 nan 8.290 nan 0.000 0.530 148 I N 0.776 121.352 120.570 0.011 0.000 2.892 148 I HA 0.557 4.727 4.170 -0.000 0.000 0.306 148 I C 0.383 176.506 176.117 0.011 0.000 1.078 148 I CA -0.807 60.501 61.300 0.012 0.000 1.032 148 I CB 1.853 39.861 38.000 0.014 0.000 1.229 148 I HN 0.017 nan 8.210 nan 0.000 0.435 149 T N 4.494 119.055 114.554 0.012 0.000 2.902 149 T HA 0.079 4.429 4.350 -0.000 0.000 0.301 149 T C -0.197 174.509 174.700 0.010 0.000 1.012 149 T CA -0.173 61.934 62.100 0.011 0.000 1.151 149 T CB 0.106 68.981 68.868 0.011 0.000 0.946 149 T HN 0.246 nan 8.240 nan 0.000 0.542 150 K N 2.557 122.962 120.400 0.009 0.000 2.412 150 K HA 0.520 4.839 4.320 -0.000 0.000 0.284 150 K C 0.668 177.273 176.600 0.009 0.000 1.046 150 K CA 0.227 56.519 56.287 0.008 0.000 0.999 150 K CB 0.336 32.840 32.500 0.007 0.000 0.941 150 K HN 0.858 nan 8.250 nan 0.000 0.474 151 G N 1.191 109.996 108.800 0.009 0.000 2.561 151 G HA2 0.252 4.212 3.960 -0.000 0.000 0.310 151 G HA3 0.252 4.212 3.960 -0.000 0.000 0.310 151 G C -1.684 173.222 174.900 0.009 0.000 1.292 151 G CA -0.625 44.481 45.100 0.010 0.000 0.811 151 G HN 0.447 nan 8.290 nan 0.000 0.482 152 D N -0.315 120.091 120.400 0.010 0.000 2.461 152 D HA 0.442 5.082 4.640 -0.000 0.000 0.240 152 D C 0.455 176.761 176.300 0.010 0.000 1.094 152 D CA -0.547 53.458 54.000 0.009 0.000 0.868 152 D CB 0.270 41.075 40.800 0.007 0.000 1.062 152 D HN 0.607 nan 8.370 nan 0.000 0.530 153 C N 2.530 121.836 119.300 0.011 0.000 2.626 153 C HA 0.481 4.941 4.460 -0.000 0.000 0.356 153 C C 1.840 176.835 174.990 0.008 0.000 1.398 153 C CA -0.773 58.252 59.018 0.012 0.000 1.678 153 C CB -1.125 26.625 27.740 0.017 0.000 2.430 153 C HN 0.482 nan 8.230 nan 0.000 0.561 154 S N 1.324 117.026 115.700 0.005 0.000 2.345 154 S HA -0.161 4.309 4.470 -0.000 0.000 0.219 154 S C 2.006 176.603 174.600 -0.005 0.000 1.031 154 S CA 1.642 59.842 58.200 0.000 0.000 0.984 154 S CB -0.154 63.046 63.200 0.000 0.000 0.874 154 S HN 0.828 nan 8.310 nan 0.000 0.451 155 Q N 0.276 120.073 119.800 -0.005 0.000 2.096 155 Q HA -0.089 4.251 4.340 -0.000 0.000 0.204 155 Q C 2.148 178.136 176.000 -0.021 0.000 0.982 155 Q CA 1.241 57.037 55.803 -0.013 0.000 0.850 155 Q CB -0.294 28.440 28.738 -0.006 0.000 0.901 155 Q HN 0.389 nan 8.270 nan 0.000 0.422 156 L N 0.143 121.360 121.223 -0.008 0.000 2.079 156 L HA -0.183 4.157 4.340 -0.000 0.000 0.210 156 L C 2.206 179.068 176.870 -0.014 0.000 1.081 156 L CA 1.587 56.424 54.840 -0.006 0.000 0.752 156 L CB -0.833 41.235 42.059 0.014 0.000 0.896 156 L HN 0.418 nan 8.230 nan 0.000 0.433 157 M N -1.549 118.047 119.600 -0.007 0.000 2.156 157 M HA -0.107 4.373 4.480 -0.000 0.000 0.264 157 M C 2.508 178.795 176.300 -0.022 0.000 1.067 157 M CA 1.293 56.592 55.300 -0.001 0.000 1.131 157 M CB -1.381 31.221 32.600 0.003 0.000 1.368 157 M HN 0.194 nan 8.290 nan 0.000 0.416 158 S N 0.140 115.818 115.700 -0.036 0.000 2.399 158 S HA -0.185 4.285 4.470 -0.000 0.000 0.231 158 S C 1.873 176.409 174.600 -0.106 0.000 1.022 158 S CA 1.531 59.701 58.200 -0.050 0.000 0.983 158 S CB -0.157 63.018 63.200 -0.041 0.000 0.803 158 S HN 0.541 nan 8.310 nan 0.000 0.480 159 E N -0.113 119.996 120.200 -0.151 0.000 2.285 159 E HA 0.003 4.353 4.350 -0.000 0.000 0.194 159 E C 2.030 178.313 176.600 -0.529 0.000 0.997 159 E CA 0.372 56.574 56.400 -0.329 0.000 0.845 159 E CB -0.092 29.458 29.700 -0.250 0.000 0.782 159 E HN 0.515 nan 8.360 nan 0.000 0.491 160 L N 0.224 121.323 121.223 -0.207 0.000 2.068 160 L HA -0.046 4.294 4.340 -0.000 0.000 0.204 160 L C 2.496 179.424 176.870 0.097 0.000 1.076 160 L CA 1.172 55.994 54.840 -0.030 0.000 0.753 160 L CB -0.483 41.656 42.059 0.133 0.000 0.910 160 L HN 0.178 nan 8.230 nan 0.000 0.439 161 A N 0.258 123.121 122.820 0.072 0.000 1.903 161 A HA -0.333 3.987 4.320 -0.000 0.000 0.219 161 A C 2.480 180.127 177.584 0.103 0.000 1.191 161 A CA 2.665 54.767 52.037 0.108 0.000 0.638 161 A CB -1.104 17.910 19.000 0.024 0.000 0.823 161 A HN 0.667 nan 8.150 nan 0.000 0.451 162 S N -1.159 114.515 115.700 -0.043 0.000 2.365 162 S HA -0.262 4.208 4.470 -0.000 0.000 0.225 162 S C 1.930 176.582 174.600 0.086 0.000 1.039 162 S CA 1.850 60.026 58.200 -0.040 0.000 1.033 162 S CB -0.872 62.233 63.200 -0.158 0.000 0.887 162 S HN 0.538 nan 8.310 nan 0.000 0.447 163 Y N 1.180 121.515 120.300 0.060 0.000 2.097 163 Y HA 0.032 4.582 4.550 -0.000 0.000 0.282 163 Y C 2.272 178.172 175.900 0.001 0.000 1.152 163 Y CA 0.352 58.442 58.100 -0.017 0.000 1.136 163 Y CB -1.534 36.854 38.460 -0.121 0.000 0.975 163 Y HN 0.259 nan 8.280 nan 0.000 0.498 164 F N 0.612 120.678 119.950 0.194 0.000 2.069 164 F HA -0.243 4.284 4.527 -0.000 0.000 0.298 164 F C 2.263 178.121 175.800 0.096 0.000 1.113 164 F CA 1.859 59.933 58.000 0.124 0.000 1.214 164 F CB -0.660 38.392 39.000 0.087 0.000 0.978 164 F HN 0.042 nan 8.300 nan 0.000 0.474 165 D N -0.280 120.288 120.400 0.281 0.000 2.123 165 D HA -0.200 4.439 4.640 -0.000 0.000 0.196 165 D C 2.328 178.711 176.300 0.137 0.000 0.992 165 D CA 1.047 55.147 54.000 0.166 0.000 0.833 165 D CB -0.488 40.380 40.800 0.114 0.000 0.954 165 D HN 0.219 nan 8.370 nan 0.000 0.455 166 R N 0.705 121.291 120.500 0.144 0.000 2.096 166 R HA -0.117 4.223 4.340 -0.000 0.000 0.235 166 R C 2.041 178.399 176.300 0.097 0.000 1.127 166 R CA 1.363 57.531 56.100 0.113 0.000 0.968 166 R CB -0.046 30.333 30.300 0.132 0.000 0.861 166 R HN 0.105 nan 8.270 nan 0.000 0.440 167 A N 0.895 123.784 122.820 0.115 0.000 1.841 167 A HA -0.052 4.268 4.320 -0.000 0.000 0.214 167 A C 2.394 180.047 177.584 0.115 0.000 1.195 167 A CA 1.537 53.636 52.037 0.103 0.000 0.611 167 A CB -1.003 18.067 19.000 0.117 0.000 0.835 167 A HN 0.494 nan 8.150 nan 0.000 0.443 168 A N -0.242 122.661 122.820 0.137 0.000 1.986 168 A HA 0.082 4.402 4.320 -0.000 0.000 0.220 168 A C 2.425 180.063 177.584 0.091 0.000 1.171 168 A CA 2.282 54.390 52.037 0.118 0.000 0.640 168 A CB -0.931 18.138 19.000 0.116 0.000 0.811 168 A HN 1.117 nan 8.150 nan 0.000 0.451 169 A N -0.462 122.408 122.820 0.084 0.000 1.969 169 A HA 0.265 4.585 4.320 -0.000 0.000 0.218 169 A C 2.332 179.952 177.584 0.060 0.000 1.169 169 A CA 1.654 53.730 52.037 0.065 0.000 0.635 169 A CB -0.737 18.300 19.000 0.060 0.000 0.810 169 A HN 1.083 nan 8.150 nan 0.000 0.445 170 A N -0.405 122.454 122.820 0.064 0.000 2.206 170 A HA 0.247 4.567 4.320 -0.000 0.000 0.211 170 A C 1.841 179.466 177.584 0.069 0.000 1.158 170 A CA 1.509 53.578 52.037 0.053 0.000 0.761 170 A CB -0.514 18.509 19.000 0.039 0.000 0.801 170 A HN 1.134 nan 8.150 nan 0.000 0.473 171 V N -4.937 115.035 119.914 0.096 0.000 3.572 171 V HA 0.618 4.738 4.120 -0.000 0.000 0.260 171 V C 1.080 177.235 176.094 0.103 0.000 1.324 171 V CA 0.271 62.653 62.300 0.136 0.000 1.068 171 V CB -0.821 31.135 31.823 0.222 0.000 0.837 171 V HN 0.427 nan 8.190 nan 0.000 0.450 172 A N 0.000 122.864 122.820 0.074 0.000 2.254 172 A HA 0.000 4.320 4.320 -0.000 0.000 0.244 172 A CA 0.000 52.067 52.037 0.050 0.000 0.836 172 A CB 0.000 19.026 19.000 0.043 0.000 0.831 172 A HN 0.000 nan 8.150 nan 0.000 0.486