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 2zl2_1_M DATA FIRST_RESID 20 DATA SEQUENCE DIYSRLLKDR IVLLSGEIND SVASSIVAQL LFLEAEDPEK DIGLYINSPG DATA SEQUENCE GVITSGLSIY DTMNFIRPDV STICIGQAAS MGAFLLSCGA KGKRFSLPHS DATA SEQUENCE RIMIHQPLGG AQGQASDIEI ISNEILRLKG LMNSILAQNS GQSLEQIAKD DATA SEQUENCE TDRDFYMSAK EAKEYGLIDK VLQ 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 20 D HA 0.000 nan 4.640 nan 0.000 0.175 20 D C 0.000 176.280 176.300 -0.034 0.000 2.045 20 D CA 0.000 54.003 54.000 0.005 0.000 0.868 20 D CB 0.000 40.830 40.800 0.049 0.000 0.688 21 I N 3.333 123.821 120.570 -0.136 0.000 2.502 21 I HA -0.239 3.931 4.170 0.000 0.000 0.258 21 I C 0.497 176.473 176.117 -0.234 0.000 1.172 21 I CA 1.713 62.874 61.300 -0.230 0.000 1.430 21 I CB -0.233 37.552 38.000 -0.359 0.000 1.086 21 I HN 0.554 nan 8.210 nan 0.000 0.440 22 Y N 0.189 120.480 120.300 -0.015 0.000 2.314 22 Y HA -0.024 4.526 4.550 0.000 0.000 0.294 22 Y C 2.850 178.747 175.900 -0.005 0.000 1.119 22 Y CA 1.034 59.126 58.100 -0.012 0.000 1.179 22 Y CB -0.859 37.595 38.460 -0.010 0.000 1.025 22 Y HN 0.042 nan 8.280 nan 0.000 0.541 23 S N -0.076 115.708 115.700 0.141 0.000 2.382 23 S HA -0.191 4.279 4.470 0.000 0.000 0.228 23 S C 2.073 176.711 174.600 0.063 0.000 1.027 23 S CA 1.346 59.592 58.200 0.076 0.000 0.991 23 S CB -0.219 63.004 63.200 0.037 0.000 0.823 23 S HN 0.268 nan 8.310 nan 0.000 0.469 24 R N 1.709 122.230 120.500 0.036 0.000 2.081 24 R HA 0.080 4.420 4.340 0.000 0.000 0.235 24 R C 1.897 178.216 176.300 0.033 0.000 1.131 24 R CA 1.390 57.503 56.100 0.021 0.000 0.960 24 R CB -0.795 29.496 30.300 -0.014 0.000 0.856 24 R HN 0.396 nan 8.270 nan 0.000 0.436 25 L N -0.044 121.202 121.223 0.037 0.000 2.217 25 L HA -0.068 4.272 4.340 0.000 0.000 0.211 25 L C 2.103 179.021 176.870 0.081 0.000 1.107 25 L CA 0.425 55.291 54.840 0.043 0.000 0.783 25 L CB -0.440 41.642 42.059 0.038 0.000 0.919 25 L HN 0.223 nan 8.230 nan 0.000 0.442 26 L N 0.541 121.829 121.223 0.108 0.000 2.083 26 L HA -0.211 4.129 4.340 0.000 0.000 0.209 26 L C 2.538 179.498 176.870 0.150 0.000 1.083 26 L CA 1.698 56.623 54.840 0.141 0.000 0.752 26 L CB -0.587 41.560 42.059 0.146 0.000 0.899 26 L HN 0.142 nan 8.230 nan 0.000 0.433 27 K N -0.692 119.781 120.400 0.122 0.000 2.160 27 K HA -0.208 4.112 4.320 0.000 0.000 0.206 27 K C 0.523 177.170 176.600 0.078 0.000 1.047 27 K CA 1.885 58.237 56.287 0.108 0.000 0.930 27 K CB -0.088 32.457 32.500 0.075 0.000 0.720 27 K HN 0.362 nan 8.250 nan 0.000 0.450 28 D N 0.241 120.682 120.400 0.067 0.000 2.358 28 D HA 0.090 4.730 4.640 0.000 0.000 0.224 28 D C -0.469 175.871 176.300 0.067 0.000 1.123 28 D CA 0.063 54.095 54.000 0.053 0.000 0.833 28 D CB 0.336 41.159 40.800 0.039 0.000 0.946 28 D HN 0.175 nan 8.370 nan 0.000 0.505 29 R N -0.219 120.331 120.500 0.083 0.000 3.532 29 R HA -0.149 4.191 4.340 0.000 0.000 0.284 29 R C -0.491 175.880 176.300 0.119 0.000 1.140 29 R CA 0.420 56.575 56.100 0.091 0.000 0.768 29 R CB -2.230 28.108 30.300 0.063 0.000 1.252 29 R HN 0.295 nan 8.270 nan 0.000 0.454 30 I N 0.950 121.596 120.570 0.127 0.000 2.406 30 I HA 0.386 4.556 4.170 0.000 0.000 0.290 30 I C 0.238 176.448 176.117 0.155 0.000 0.999 30 I CA -1.079 60.317 61.300 0.160 0.000 1.124 30 I CB 2.168 40.230 38.000 0.102 0.000 1.289 30 I HN -0.213 nan 8.210 nan 0.000 0.441 31 V N 7.239 127.266 119.914 0.189 0.000 2.540 31 V HA 0.453 4.573 4.120 0.000 0.000 0.302 31 V C -0.184 176.013 176.094 0.172 0.000 1.035 31 V CA -0.604 61.787 62.300 0.151 0.000 0.873 31 V CB 2.116 34.017 31.823 0.132 0.000 0.992 31 V HN 0.473 nan 8.190 nan 0.000 0.428 32 L N 5.436 126.725 121.223 0.109 0.000 2.287 32 L HA 0.527 4.867 4.340 0.000 0.000 0.287 32 L C -0.766 176.130 176.870 0.044 0.000 1.022 32 L CA -0.661 54.242 54.840 0.105 0.000 0.814 32 L CB 1.663 43.770 42.059 0.079 0.000 1.217 32 L HN 0.454 nan 8.230 nan 0.000 0.420 33 L N 3.724 124.993 121.223 0.077 0.000 2.297 33 L HA 0.472 4.812 4.340 0.000 0.000 0.277 33 L C -0.287 176.610 176.870 0.045 0.000 1.040 33 L CA 0.285 55.153 54.840 0.046 0.000 0.867 33 L CB 1.104 43.201 42.059 0.063 0.000 1.244 33 L HN 0.504 nan 8.230 nan 0.000 0.433 34 S N 3.471 119.179 115.700 0.014 0.000 2.482 34 S HA 0.918 5.388 4.470 0.000 0.000 0.303 34 S C 0.119 174.725 174.600 0.010 0.000 1.091 34 S CA 0.377 58.589 58.200 0.021 0.000 1.057 34 S CB 0.888 64.099 63.200 0.018 0.000 1.031 34 S HN 1.629 nan 8.310 nan 0.000 0.485 35 G N 3.451 112.263 108.800 0.020 0.000 2.681 35 G HA2 -0.151 3.809 3.960 0.000 0.000 0.220 35 G HA3 -0.151 3.809 3.960 0.000 0.000 0.220 35 G C -0.816 174.093 174.900 0.014 0.000 1.353 35 G CA -0.488 44.621 45.100 0.015 0.000 0.872 35 G HN 0.821 nan 8.290 nan 0.000 0.557 36 E N -0.494 119.713 120.200 0.012 0.000 2.442 36 E HA 0.234 4.584 4.350 0.000 0.000 0.262 36 E C 0.304 176.910 176.600 0.011 0.000 1.004 36 E CA 0.302 56.709 56.400 0.012 0.000 0.928 36 E CB 0.666 30.373 29.700 0.012 0.000 0.937 36 E HN 0.390 nan 8.360 nan 0.000 0.446 37 I N 4.317 124.895 120.570 0.014 0.000 2.297 37 I HA 0.082 4.252 4.170 0.000 0.000 0.291 37 I C 0.012 176.137 176.117 0.012 0.000 1.033 37 I CA -0.360 60.949 61.300 0.016 0.000 1.253 37 I CB 0.187 38.200 38.000 0.022 0.000 1.396 37 I HN 0.541 nan 8.210 nan 0.000 0.476 38 N N 3.069 121.775 118.700 0.010 0.000 3.283 38 N HA 0.319 5.059 4.740 0.000 0.000 0.338 38 N C 0.121 175.636 175.510 0.008 0.000 1.517 38 N CA -0.728 52.327 53.050 0.007 0.000 0.733 38 N CB 0.423 38.913 38.487 0.005 0.000 1.797 38 N HN 0.130 nan 8.380 nan 0.000 0.637 39 D N -0.647 119.756 120.400 0.006 0.000 2.117 39 D HA -0.127 4.513 4.640 0.000 0.000 0.198 39 D C 1.683 177.987 176.300 0.007 0.000 0.982 39 D CA 1.961 55.966 54.000 0.007 0.000 0.828 39 D CB -0.416 40.387 40.800 0.005 0.000 0.967 39 D HN 0.608 nan 8.370 nan 0.000 0.464 40 S N -0.228 115.474 115.700 0.003 0.000 2.383 40 S HA -0.095 4.375 4.470 0.000 0.000 0.227 40 S C 2.195 176.794 174.600 -0.002 0.000 1.026 40 S CA 0.781 58.981 58.200 0.000 0.000 0.981 40 S CB -0.618 62.580 63.200 -0.003 0.000 0.818 40 S HN 0.086 nan 8.310 nan 0.000 0.472 41 V N 2.315 122.228 119.914 -0.001 0.000 2.515 41 V HA -0.021 4.099 4.120 0.000 0.000 0.250 41 V C 3.078 179.178 176.094 0.009 0.000 1.058 41 V CA 1.493 63.791 62.300 -0.003 0.000 1.064 41 V CB -1.353 30.470 31.823 -0.001 0.000 0.675 41 V HN 0.668 nan 8.190 nan 0.000 0.461 42 A N -0.365 122.466 122.820 0.018 0.000 1.897 42 A HA -0.145 4.175 4.320 0.000 0.000 0.215 42 A C 2.473 180.076 177.584 0.032 0.000 1.181 42 A CA 1.905 53.960 52.037 0.031 0.000 0.620 42 A CB -0.570 18.450 19.000 0.033 0.000 0.821 42 A HN 0.496 nan 8.150 nan 0.000 0.443 43 S N -0.198 115.515 115.700 0.022 0.000 2.382 43 S HA -0.154 4.316 4.470 0.000 0.000 0.228 43 S C 2.298 176.911 174.600 0.022 0.000 1.027 43 S CA 1.454 59.668 58.200 0.023 0.000 0.991 43 S CB -0.377 62.832 63.200 0.015 0.000 0.823 43 S HN 0.699 nan 8.310 nan 0.000 0.469 44 S N 1.364 117.070 115.700 0.010 0.000 2.348 44 S HA -0.079 4.391 4.470 0.000 0.000 0.221 44 S C 1.847 176.458 174.600 0.018 0.000 1.033 44 S CA 0.950 59.150 58.200 0.001 0.000 1.010 44 S CB -0.392 62.796 63.200 -0.021 0.000 0.891 44 S HN 0.314 nan 8.310 nan 0.000 0.442 45 I N 1.718 122.304 120.570 0.027 0.000 2.226 45 I HA -0.093 4.077 4.170 0.000 0.000 0.245 45 I C 2.469 178.627 176.117 0.068 0.000 1.100 45 I CA 0.997 62.325 61.300 0.048 0.000 1.374 45 I CB -1.560 36.473 38.000 0.055 0.000 1.057 45 I HN 0.216 nan 8.210 nan 0.000 0.413 46 V N 1.255 121.210 119.914 0.068 0.000 2.407 46 V HA -0.231 3.889 4.120 0.000 0.000 0.248 46 V C 2.792 178.940 176.094 0.090 0.000 1.055 46 V CA 1.662 64.013 62.300 0.084 0.000 1.049 46 V CB -1.002 30.866 31.823 0.076 0.000 0.662 46 V HN 0.450 nan 8.190 nan 0.000 0.455 47 A N -0.678 122.185 122.820 0.072 0.000 1.902 47 A HA -0.278 4.042 4.320 0.000 0.000 0.217 47 A C 2.159 179.809 177.584 0.111 0.000 1.181 47 A CA 1.868 53.950 52.037 0.075 0.000 0.623 47 A CB -0.441 18.580 19.000 0.035 0.000 0.818 47 A HN 0.626 nan 8.150 nan 0.000 0.443 48 Q N -1.124 118.735 119.800 0.099 0.000 2.167 48 Q HA -0.068 4.272 4.340 0.000 0.000 0.202 48 Q C 1.831 177.940 176.000 0.181 0.000 0.970 48 Q CA 0.947 56.840 55.803 0.151 0.000 0.855 48 Q CB -0.223 28.579 28.738 0.107 0.000 0.911 48 Q HN 0.470 nan 8.270 nan 0.000 0.438 49 L N 0.201 121.503 121.223 0.132 0.000 2.141 49 L HA -0.118 4.222 4.340 0.000 0.000 0.209 49 L C 1.878 178.808 176.870 0.099 0.000 1.094 49 L CA 1.528 56.435 54.840 0.111 0.000 0.763 49 L CB -0.372 41.749 42.059 0.103 0.000 0.908 49 L HN 0.237 nan 8.230 nan 0.000 0.437 50 L N -2.864 118.430 121.223 0.120 0.000 2.127 50 L HA -0.163 4.177 4.340 0.000 0.000 0.203 50 L C 2.377 179.316 176.870 0.115 0.000 1.080 50 L CA 0.649 55.546 54.840 0.095 0.000 0.768 50 L CB -0.549 41.575 42.059 0.108 0.000 0.924 50 L HN 0.178 nan 8.230 nan 0.000 0.444 51 F N 1.155 121.115 119.950 0.017 0.000 2.095 51 F HA -0.236 4.291 4.527 -0.000 0.000 0.298 51 F C 2.127 177.933 175.800 0.010 0.000 1.104 51 F CA 1.610 59.618 58.000 0.014 0.000 1.232 51 F CB -0.248 38.764 39.000 0.020 0.000 0.987 51 F HN -0.114 nan 8.300 nan 0.000 0.475 52 L N -0.102 121.108 121.223 -0.023 0.000 2.275 52 L HA -0.150 4.190 4.340 0.000 0.000 0.215 52 L C 2.426 179.213 176.870 -0.137 0.000 1.119 52 L CA 1.403 56.165 54.840 -0.130 0.000 0.790 52 L CB -0.676 41.398 42.059 0.024 0.000 0.919 52 L HN 0.259 nan 8.230 nan 0.000 0.443 53 E N 0.341 120.485 120.200 -0.094 0.000 2.158 53 E HA -0.154 4.196 4.350 0.000 0.000 0.191 53 E C 2.195 178.719 176.600 -0.127 0.000 0.982 53 E CA 0.847 57.189 56.400 -0.097 0.000 0.823 53 E CB 0.177 29.822 29.700 -0.091 0.000 0.766 53 E HN 0.461 nan 8.360 nan 0.000 0.468 54 A N 1.414 124.140 122.820 -0.158 0.000 1.872 54 A HA -0.148 4.172 4.320 0.000 0.000 0.214 54 A C 1.964 179.424 177.584 -0.207 0.000 1.187 54 A CA 1.080 53.020 52.037 -0.161 0.000 0.614 54 A CB -0.292 18.625 19.000 -0.138 0.000 0.826 54 A HN 0.154 nan 8.150 nan 0.000 0.442 55 E N -0.011 119.988 120.200 -0.335 0.000 2.038 55 E HA -0.123 4.227 4.350 0.000 0.000 0.195 55 E C -0.101 176.398 176.600 -0.169 0.000 1.000 55 E CA 1.270 57.490 56.400 -0.301 0.000 0.803 55 E CB -0.095 29.356 29.700 -0.415 0.000 0.750 55 E HN 0.542 nan 8.360 nan 0.000 0.448 56 D N -1.395 118.919 120.400 -0.144 0.000 2.337 56 D HA 0.143 4.783 4.640 0.000 0.000 0.238 56 D C -2.394 173.861 176.300 -0.076 0.000 1.331 56 D CA -1.741 52.205 54.000 -0.090 0.000 0.967 56 D CB 1.263 42.022 40.800 -0.069 0.000 1.382 56 D HN -0.257 nan 8.370 nan 0.000 0.549 57 P HA -0.037 nan 4.420 nan 0.000 0.231 57 P C 0.723 177.995 177.300 -0.047 0.000 1.158 57 P CA 0.835 63.896 63.100 -0.065 0.000 0.763 57 P CB 0.524 32.183 31.700 -0.069 0.000 0.805 58 E N -1.123 119.054 120.200 -0.038 0.000 2.413 58 E HA 0.104 4.454 4.350 0.000 0.000 0.203 58 E C 0.443 177.034 176.600 -0.016 0.000 0.957 58 E CA 0.304 56.689 56.400 -0.025 0.000 0.950 58 E CB 0.189 29.876 29.700 -0.022 0.000 0.957 58 E HN 0.356 nan 8.360 nan 0.000 0.497 59 K N 2.058 122.448 120.400 -0.017 0.000 2.270 59 K HA 0.124 4.444 4.320 0.000 0.000 0.276 59 K C -0.145 176.459 176.600 0.005 0.000 1.023 59 K CA -0.437 55.847 56.287 -0.005 0.000 0.955 59 K CB 0.701 33.197 32.500 -0.007 0.000 0.975 59 K HN -0.121 nan 8.250 nan 0.000 0.471 60 D N 1.418 121.829 120.400 0.019 0.000 2.362 60 D HA 0.153 4.793 4.640 0.000 0.000 0.238 60 D C 0.020 176.345 176.300 0.042 0.000 1.212 60 D CA 0.304 54.324 54.000 0.033 0.000 0.902 60 D CB 0.551 41.377 40.800 0.044 0.000 1.180 60 D HN 0.263 nan 8.370 nan 0.000 0.445 61 I N -0.081 120.522 120.570 0.055 0.000 2.545 61 I HA 0.382 4.552 4.170 0.000 0.000 0.292 61 I C 0.456 176.628 176.117 0.091 0.000 1.040 61 I CA -0.874 60.469 61.300 0.073 0.000 1.068 61 I CB 2.261 40.302 38.000 0.069 0.000 1.251 61 I HN 0.221 nan 8.210 nan 0.000 0.424 62 G N 6.589 115.465 108.800 0.127 0.000 2.347 62 G HA2 0.544 4.504 3.960 0.000 0.000 0.314 62 G HA3 0.544 4.504 3.960 0.000 0.000 0.314 62 G C -0.973 174.043 174.900 0.194 0.000 1.126 62 G CA -0.362 44.827 45.100 0.148 0.000 0.929 62 G HN 0.539 nan 8.290 nan 0.000 0.441 63 L N 3.540 124.817 121.223 0.090 0.000 2.301 63 L HA 0.464 4.804 4.340 0.000 0.000 0.278 63 L C -0.915 175.989 176.870 0.057 0.000 1.022 63 L CA -1.039 53.875 54.840 0.123 0.000 0.854 63 L CB 0.418 42.528 42.059 0.085 0.000 1.226 63 L HN 0.448 nan 8.230 nan 0.000 0.429 64 Y N 5.036 125.380 120.300 0.073 0.000 2.335 64 Y HA 0.371 4.921 4.550 0.000 0.000 0.331 64 Y C 0.275 176.211 175.900 0.061 0.000 1.094 64 Y CA -0.099 58.044 58.100 0.071 0.000 1.253 64 Y CB 0.974 39.475 38.460 0.068 0.000 1.203 64 Y HN 0.391 nan 8.280 nan 0.000 0.508 65 I N 3.846 124.501 120.570 0.142 0.000 2.389 65 I HA 0.264 4.434 4.170 0.000 0.000 0.288 65 I C -0.381 175.794 176.117 0.096 0.000 0.999 65 I CA -0.622 60.739 61.300 0.102 0.000 1.129 65 I CB 1.390 39.426 38.000 0.059 0.000 1.288 65 I HN 0.532 nan 8.210 nan 0.000 0.444 66 N N 4.381 123.133 118.700 0.086 0.000 2.750 66 N HA 0.226 4.966 4.740 0.000 0.000 0.253 66 N C -1.550 173.990 175.510 0.051 0.000 1.408 66 N CA -0.051 53.042 53.050 0.071 0.000 0.780 66 N CB 1.225 39.760 38.487 0.080 0.000 1.191 66 N HN 0.540 nan 8.380 nan 0.000 0.511 67 S N 1.489 117.213 115.700 0.039 0.000 2.526 67 S HA 0.647 5.117 4.470 0.000 0.000 0.293 67 S C -2.252 172.356 174.600 0.012 0.000 1.092 67 S CA -1.449 56.768 58.200 0.027 0.000 0.980 67 S CB 1.655 64.872 63.200 0.029 0.000 1.048 67 S HN 0.300 nan 8.310 nan 0.000 0.483 68 P HA 0.309 nan 4.420 nan 0.000 0.261 68 P C 0.720 178.003 177.300 -0.028 0.000 1.268 68 P CA 0.483 63.580 63.100 -0.005 0.000 0.833 68 P CB -0.086 31.622 31.700 0.012 0.000 1.231 69 G N -1.153 107.637 108.800 -0.016 0.000 2.396 69 G HA2 0.317 4.277 3.960 0.000 0.000 0.254 69 G HA3 0.317 4.277 3.960 0.000 0.000 0.254 69 G C -0.396 174.507 174.900 0.006 0.000 1.248 69 G CA -0.389 44.701 45.100 -0.017 0.000 1.033 69 G HN 0.567 nan 8.290 nan 0.000 0.502 70 G N -2.770 106.037 108.800 0.012 0.000 2.344 70 G HA2 0.553 4.513 3.960 0.000 0.000 0.282 70 G HA3 0.553 4.513 3.960 0.000 0.000 0.282 70 G C -0.631 174.274 174.900 0.009 0.000 1.281 70 G CA 0.523 45.632 45.100 0.014 0.000 0.877 70 G HN 1.820 nan 8.290 nan 0.000 0.494 71 V N 2.120 122.036 119.914 0.003 0.000 2.540 71 V HA 0.109 4.229 4.120 0.000 0.000 0.297 71 V C 2.025 178.106 176.094 -0.020 0.000 1.024 71 V CA 0.355 62.651 62.300 -0.006 0.000 1.105 71 V CB 0.490 32.311 31.823 -0.003 0.000 0.938 71 V HN 0.595 nan 8.190 nan 0.000 0.482 72 I N 4.060 124.607 120.570 -0.039 0.000 2.099 72 I HA -0.247 3.923 4.170 0.000 0.000 0.239 72 I C 2.670 178.752 176.117 -0.058 0.000 1.066 72 I CA 2.090 63.345 61.300 -0.075 0.000 1.324 72 I CB -0.780 37.164 38.000 -0.093 0.000 1.037 72 I HN 0.910 nan 8.210 nan 0.000 0.401 73 T N -1.627 112.905 114.554 -0.035 0.000 2.803 73 T HA -0.150 4.200 4.350 0.000 0.000 0.269 73 T C 1.901 176.602 174.700 0.002 0.000 1.052 73 T CA 1.755 63.845 62.100 -0.016 0.000 1.136 73 T CB -0.568 68.292 68.868 -0.013 0.000 0.864 73 T HN 0.254 nan 8.240 nan 0.000 0.467 74 S N 1.434 117.135 115.700 0.003 0.000 2.368 74 S HA 0.119 4.589 4.470 0.000 0.000 0.224 74 S C 2.466 177.088 174.600 0.036 0.000 1.029 74 S CA 0.883 59.093 58.200 0.017 0.000 0.988 74 S CB -1.043 62.165 63.200 0.013 0.000 0.838 74 S HN 0.762 nan 8.310 nan 0.000 0.462 75 G N 2.037 110.852 108.800 0.025 0.000 2.421 75 G HA2 -0.119 3.841 3.960 0.000 0.000 0.216 75 G HA3 -0.119 3.841 3.960 0.000 0.000 0.216 75 G C 1.325 176.297 174.900 0.120 0.000 1.171 75 G CA 0.582 45.715 45.100 0.054 0.000 0.775 75 G HN 0.432 nan 8.290 nan 0.000 0.543 76 L N 0.857 122.133 121.223 0.088 0.000 2.083 76 L HA -0.101 4.239 4.340 0.000 0.000 0.209 76 L C 3.085 180.068 176.870 0.188 0.000 1.083 76 L CA 1.185 56.154 54.840 0.214 0.000 0.752 76 L CB -0.517 41.619 42.059 0.129 0.000 0.899 76 L HN 0.367 nan 8.230 nan 0.000 0.433 77 S N 0.576 116.335 115.700 0.098 0.000 2.374 77 S HA -0.212 4.258 4.470 0.000 0.000 0.227 77 S C 1.937 176.593 174.600 0.093 0.000 1.037 77 S CA 1.550 59.788 58.200 0.064 0.000 1.024 77 S CB -0.234 62.992 63.200 0.044 0.000 0.861 77 S HN 0.360 nan 8.310 nan 0.000 0.456 78 I N -0.122 120.528 120.570 0.132 0.000 2.286 78 I HA -0.085 4.085 4.170 0.000 0.000 0.245 78 I C 2.230 178.476 176.117 0.216 0.000 1.104 78 I CA 1.363 62.754 61.300 0.150 0.000 1.397 78 I CB -0.631 37.455 38.000 0.142 0.000 1.072 78 I HN 0.455 nan 8.210 nan 0.000 0.417 79 Y N 2.295 122.671 120.300 0.126 0.000 2.053 79 Y HA -0.387 4.163 4.550 0.000 0.000 0.277 79 Y C 2.316 178.283 175.900 0.112 0.000 1.159 79 Y CA 1.853 60.046 58.100 0.156 0.000 1.125 79 Y CB -0.063 38.562 38.460 0.275 0.000 0.969 79 Y HN 0.157 nan 8.280 nan 0.000 0.492 80 D N -0.179 120.135 120.400 -0.143 0.000 2.087 80 D HA -0.182 4.458 4.640 0.000 0.000 0.192 80 D C 2.184 178.444 176.300 -0.067 0.000 0.993 80 D CA 2.313 56.142 54.000 -0.286 0.000 0.828 80 D CB -0.834 39.837 40.800 -0.215 0.000 0.968 80 D HN 0.387 nan 8.370 nan 0.000 0.448 81 T N 1.039 115.620 114.554 0.044 0.000 2.653 81 T HA -0.246 4.104 4.350 0.000 0.000 0.268 81 T C 2.126 176.926 174.700 0.167 0.000 1.035 81 T CA 1.497 63.707 62.100 0.184 0.000 1.154 81 T CB -0.337 68.628 68.868 0.162 0.000 0.862 81 T HN 0.158 nan 8.240 nan 0.000 0.441 82 M N 1.153 120.823 119.600 0.116 0.000 2.089 82 M HA -0.142 4.338 4.480 0.000 0.000 0.257 82 M C 1.741 178.088 176.300 0.080 0.000 1.071 82 M CA 1.510 56.871 55.300 0.103 0.000 1.096 82 M CB -0.374 32.303 32.600 0.129 0.000 1.330 82 M HN 0.144 nan 8.290 nan 0.000 0.403 83 N N -0.940 117.789 118.700 0.048 0.000 2.398 83 N HA -0.012 4.728 4.740 0.000 0.000 0.188 83 N C 1.050 176.626 175.510 0.111 0.000 1.122 83 N CA 0.531 53.601 53.050 0.033 0.000 0.866 83 N CB 0.067 38.521 38.487 -0.055 0.000 0.970 83 N HN 0.265 nan 8.380 nan 0.000 0.462 84 F N 1.986 121.904 119.950 -0.053 0.000 2.374 84 F HA 0.272 4.799 4.527 0.000 0.000 0.291 84 F C 0.931 176.719 175.800 -0.020 0.000 1.084 84 F CA -0.382 57.594 58.000 -0.040 0.000 1.413 84 F CB -0.052 38.926 39.000 -0.037 0.000 1.099 84 F HN -0.180 nan 8.300 nan 0.000 0.534 85 I N -1.351 119.165 120.570 -0.090 0.000 2.834 85 I HA 0.305 4.475 4.170 0.000 0.000 0.305 85 I C 1.496 177.548 176.117 -0.107 0.000 1.008 85 I CA -0.849 60.334 61.300 -0.195 0.000 1.273 85 I CB 0.762 38.701 38.000 -0.102 0.000 1.432 85 I HN -0.147 nan 8.210 nan 0.000 0.557 86 R N 1.753 122.184 120.500 -0.114 0.000 2.075 86 R HA 0.112 4.452 4.340 0.000 0.000 0.232 86 R C -1.479 174.798 176.300 -0.038 0.000 1.126 86 R CA 0.607 56.666 56.100 -0.070 0.000 0.963 86 R CB -1.954 28.301 30.300 -0.074 0.000 0.858 86 R HN 0.635 nan 8.270 nan 0.000 0.435 87 P HA 0.020 nan 4.420 nan 0.000 0.268 87 P C -0.719 176.584 177.300 0.005 0.000 1.205 87 P CA 0.126 63.219 63.100 -0.013 0.000 0.771 87 P CB 0.386 32.079 31.700 -0.013 0.000 0.858 88 D N 1.231 121.639 120.400 0.013 0.000 2.390 88 D HA 0.144 4.784 4.640 0.000 0.000 0.249 88 D C -0.199 176.122 176.300 0.036 0.000 1.144 88 D CA 0.169 54.183 54.000 0.024 0.000 0.880 88 D CB 0.487 41.303 40.800 0.026 0.000 1.182 88 D HN -0.008 nan 8.370 nan 0.000 0.451 89 V N 2.571 122.510 119.914 0.040 0.000 2.311 89 V HA 0.180 4.300 4.120 0.000 0.000 0.275 89 V C 0.564 176.687 176.094 0.049 0.000 1.022 89 V CA -0.735 61.596 62.300 0.052 0.000 0.830 89 V CB 1.205 33.064 31.823 0.059 0.000 1.012 89 V HN 0.469 nan 8.190 nan 0.000 0.452 90 S N 4.319 120.059 115.700 0.067 0.000 2.580 90 S HA 0.547 5.017 4.470 0.000 0.000 0.274 90 S C 0.301 174.930 174.600 0.048 0.000 1.329 90 S CA -0.177 58.077 58.200 0.090 0.000 1.036 90 S CB 0.831 64.142 63.200 0.184 0.000 0.919 90 S HN 0.958 nan 8.310 nan 0.000 0.515 91 T N 2.015 116.586 114.554 0.029 0.000 2.841 91 T HA 0.717 5.067 4.350 0.000 0.000 0.283 91 T C -0.838 173.852 174.700 -0.017 0.000 1.000 91 T CA -0.746 61.344 62.100 -0.016 0.000 0.977 91 T CB 0.817 69.669 68.868 -0.026 0.000 0.979 91 T HN 0.371 nan 8.240 nan 0.000 0.446 92 I N 2.104 122.584 120.570 -0.150 0.000 2.439 92 I HA 0.369 4.539 4.170 0.000 0.000 0.285 92 I C 0.025 176.093 176.117 -0.081 0.000 1.021 92 I CA -0.733 60.459 61.300 -0.180 0.000 1.091 92 I CB 1.613 39.221 38.000 -0.654 0.000 1.242 92 I HN 0.912 nan 8.210 nan 0.000 0.439 93 C N 8.752 128.056 119.300 0.006 0.000 2.373 93 C HA 0.719 5.179 4.460 0.000 0.000 0.354 93 C C 0.278 175.315 174.990 0.078 0.000 1.249 93 C CA -0.574 58.468 59.018 0.041 0.000 1.784 93 C CB -1.474 26.285 27.740 0.031 0.000 2.408 93 C HN 0.722 nan 8.230 nan 0.000 0.542 94 I N 5.476 126.113 120.570 0.112 0.000 2.433 94 I HA 0.766 4.936 4.170 0.000 0.000 0.292 94 I C 0.676 176.853 176.117 0.101 0.000 1.001 94 I CA 0.387 61.764 61.300 0.130 0.000 1.119 94 I CB 1.568 39.680 38.000 0.188 0.000 1.289 94 I HN 0.910 nan 8.210 nan 0.000 0.438 95 G N 5.506 114.360 108.800 0.090 0.000 5.306 95 G HA2 -0.300 3.660 3.960 0.000 0.000 0.318 95 G HA3 -0.300 3.660 3.960 0.000 0.000 0.318 95 G C -0.005 174.935 174.900 0.067 0.000 1.413 95 G CA 0.785 45.930 45.100 0.075 0.000 0.981 95 G HN 1.255 nan 8.290 nan 0.000 0.788 96 Q N -1.074 118.761 119.800 0.059 0.000 2.522 96 Q HA 0.718 5.058 4.340 0.000 0.000 0.285 96 Q C -1.078 174.941 176.000 0.031 0.000 0.982 96 Q CA -0.359 55.472 55.803 0.046 0.000 0.805 96 Q CB 1.744 30.512 28.738 0.050 0.000 1.457 96 Q HN 1.991 nan 8.270 nan 0.000 0.394 97 A N 0.919 123.745 122.820 0.010 0.000 2.605 97 A HA 0.817 5.137 4.320 0.000 0.000 0.293 97 A C -1.029 176.528 177.584 -0.046 0.000 1.216 97 A CA -0.008 52.027 52.037 -0.005 0.000 0.742 97 A CB 0.888 19.888 19.000 -0.001 0.000 1.170 97 A HN 0.895 nan 8.150 nan 0.000 0.443 98 A N 1.749 124.531 122.820 -0.064 0.000 2.340 98 A HA 0.883 5.203 4.320 0.000 0.000 0.331 98 A C 0.906 178.385 177.584 -0.176 0.000 1.140 98 A CA 0.367 52.315 52.037 -0.148 0.000 0.801 98 A CB 0.445 19.358 19.000 -0.144 0.000 1.234 98 A HN 1.956 nan 8.150 nan 0.000 0.469 99 S N -0.127 115.382 115.700 -0.318 0.000 4.112 99 S HA -0.346 4.124 4.470 0.000 0.000 0.602 99 S C 1.518 176.078 174.600 -0.067 0.000 1.939 99 S CA 1.924 59.932 58.200 -0.319 0.000 4.230 99 S CB -1.258 61.742 63.200 -0.334 0.000 0.245 99 S HN 1.613 nan 8.310 nan 0.000 0.530 100 M N 2.774 122.360 119.600 -0.024 0.000 2.195 100 M HA 0.002 4.482 4.480 0.000 0.000 0.260 100 M C 1.932 178.284 176.300 0.086 0.000 1.066 100 M CA 2.580 57.897 55.300 0.028 0.000 1.089 100 M CB -1.372 31.226 32.600 -0.004 0.000 1.377 100 M HN 0.622 nan 8.290 nan 0.000 0.411 101 G N -0.878 107.941 108.800 0.031 0.000 2.446 101 G HA2 -0.144 3.816 3.960 0.000 0.000 0.217 101 G HA3 -0.144 3.816 3.960 0.000 0.000 0.217 101 G C 1.566 176.489 174.900 0.038 0.000 1.168 101 G CA 1.171 46.292 45.100 0.035 0.000 0.771 101 G HN 0.674 nan 8.290 nan 0.000 0.551 102 A N 0.408 123.237 122.820 0.015 0.000 1.877 102 A HA 0.042 4.362 4.320 0.000 0.000 0.216 102 A C 2.197 179.802 177.584 0.034 0.000 1.186 102 A CA 1.646 53.687 52.037 0.005 0.000 0.620 102 A CB -0.641 18.343 19.000 -0.027 0.000 0.822 102 A HN 0.428 nan 8.150 nan 0.000 0.443 103 F N 0.605 120.511 119.950 -0.074 0.000 2.091 103 F HA -0.206 4.321 4.527 -0.000 0.000 0.299 103 F C 1.922 177.656 175.800 -0.110 0.000 1.103 103 F CA 2.002 59.943 58.000 -0.099 0.000 1.228 103 F CB -0.226 38.708 39.000 -0.111 0.000 0.984 103 F HN 0.152 nan 8.300 nan 0.000 0.477 104 L N -0.500 120.793 121.223 0.116 0.000 2.093 104 L HA -0.185 4.155 4.340 0.000 0.000 0.208 104 L C 2.395 179.239 176.870 -0.044 0.000 1.085 104 L CA 0.779 55.645 54.840 0.043 0.000 0.755 104 L CB -0.776 41.359 42.059 0.126 0.000 0.904 104 L HN 0.296 nan 8.230 nan 0.000 0.435 105 L N 0.097 121.299 121.223 -0.035 0.000 2.042 105 L HA -0.214 4.126 4.340 0.000 0.000 0.210 105 L C 2.712 179.521 176.870 -0.102 0.000 1.076 105 L CA 2.289 57.099 54.840 -0.049 0.000 0.749 105 L CB -0.653 41.388 42.059 -0.031 0.000 0.893 105 L HN 0.352 nan 8.230 nan 0.000 0.432 106 S N -2.574 113.032 115.700 -0.157 0.000 2.481 106 S HA -0.135 4.335 4.470 0.000 0.000 0.231 106 S C 1.810 176.264 174.600 -0.243 0.000 0.996 106 S CA 0.769 58.851 58.200 -0.196 0.000 0.942 106 S CB -1.425 61.647 63.200 -0.214 0.000 0.768 106 S HN 0.536 nan 8.310 nan 0.000 0.520 107 C N 2.210 121.344 119.300 -0.277 0.000 2.576 107 C HA 0.416 4.876 4.460 0.000 0.000 0.267 107 C C 1.810 176.767 174.990 -0.054 0.000 1.364 107 C CA -0.812 58.091 59.018 -0.192 0.000 1.723 107 C CB -1.913 25.720 27.740 -0.180 0.000 1.778 107 C HN 0.725 nan 8.230 nan 0.000 0.572 108 G N 0.608 109.365 108.800 -0.072 0.000 2.690 108 G HA2 0.393 4.353 3.960 0.000 0.000 0.239 108 G HA3 0.393 4.353 3.960 0.000 0.000 0.239 108 G C 0.276 175.148 174.900 -0.047 0.000 1.233 108 G CA 0.207 45.280 45.100 -0.045 0.000 0.847 108 G HN 0.672 nan 8.290 nan 0.000 0.588 109 A N 1.346 124.150 122.820 -0.026 0.000 2.566 109 A HA 0.254 4.574 4.320 0.000 0.000 0.245 109 A C 1.057 178.602 177.584 -0.064 0.000 1.056 109 A CA 0.061 52.084 52.037 -0.024 0.000 0.757 109 A CB 0.152 19.151 19.000 -0.001 0.000 0.979 109 A HN 0.546 nan 8.150 nan 0.000 0.508 110 K N 1.622 121.988 120.400 -0.056 0.000 2.511 110 K HA 0.153 4.473 4.320 0.000 0.000 0.280 110 K C 1.437 177.984 176.600 -0.088 0.000 1.008 110 K CA 1.596 57.837 56.287 -0.076 0.000 1.050 110 K CB 0.048 32.518 32.500 -0.051 0.000 0.889 110 K HN 1.663 nan 8.250 nan 0.000 0.484 111 G N 4.114 112.832 108.800 -0.136 0.000 2.268 111 G HA2 -0.293 3.667 3.960 0.000 0.000 0.240 111 G HA3 -0.293 3.667 3.960 0.000 0.000 0.240 111 G C 0.389 175.148 174.900 -0.235 0.000 1.010 111 G CA 0.427 45.443 45.100 -0.140 0.000 0.618 111 G HN 0.598 nan 8.290 nan 0.000 0.516 112 K N 0.582 120.830 120.400 -0.254 0.000 2.832 112 K HA 0.331 4.651 4.320 0.000 0.000 0.211 112 K C 0.304 176.553 176.600 -0.586 0.000 1.112 112 K CA -0.324 55.784 56.287 -0.298 0.000 1.108 112 K CB 0.618 33.158 32.500 0.066 0.000 0.899 112 K HN 0.251 nan 8.250 nan 0.000 0.464 113 R N 0.821 120.802 120.500 -0.864 0.000 2.310 113 R HA 0.395 4.735 4.340 0.000 0.000 0.324 113 R C -0.834 174.991 176.300 -0.791 0.000 0.955 113 R CA -0.404 55.351 56.100 -0.573 0.000 0.830 113 R CB 0.642 30.759 30.300 -0.304 0.000 1.154 113 R HN -0.037 nan 8.270 nan 0.000 0.458 114 F N -0.233 119.674 119.950 -0.072 0.000 2.712 114 F HA 0.673 5.200 4.527 0.000 0.000 0.367 114 F C 0.460 176.223 175.800 -0.062 0.000 1.132 114 F CA -1.103 56.859 58.000 -0.063 0.000 1.066 114 F CB 1.814 40.772 39.000 -0.071 0.000 1.416 114 F HN 0.277 nan 8.300 nan 0.000 0.515 115 S N 0.205 116.016 115.700 0.185 0.000 2.542 115 S HA 0.577 5.047 4.470 0.000 0.000 0.276 115 S C -1.405 173.246 174.600 0.085 0.000 1.148 115 S CA -0.743 57.512 58.200 0.092 0.000 0.886 115 S CB 0.678 63.908 63.200 0.050 0.000 1.109 115 S HN 0.605 nan 8.310 nan 0.000 0.458 116 L N 5.165 126.434 121.223 0.077 0.000 2.452 116 L HA 0.344 4.684 4.340 0.000 0.000 0.267 116 L C -0.905 175.990 176.870 0.042 0.000 1.188 116 L CA -1.837 53.048 54.840 0.075 0.000 0.821 116 L CB 0.509 42.631 42.059 0.105 0.000 1.102 116 L HN 0.610 nan 8.230 nan 0.000 0.470 117 P HA -0.239 nan 4.420 nan 0.000 0.218 117 P C 0.714 177.830 177.300 -0.307 0.000 1.152 117 P CA 1.800 64.811 63.100 -0.148 0.000 0.857 117 P CB 0.013 31.613 31.700 -0.167 0.000 0.787 118 H N -1.518 117.568 119.070 0.027 0.000 2.486 118 H HA 0.337 4.893 4.556 -0.000 0.000 0.284 118 H C 0.578 175.921 175.328 0.024 0.000 1.103 118 H CA -0.275 55.786 56.048 0.021 0.000 1.089 118 H CB 0.307 30.079 29.762 0.018 0.000 1.603 118 H HN 0.115 nan 8.280 nan 0.000 0.557 119 S N 1.204 116.958 115.700 0.089 0.000 2.600 119 S HA 0.236 4.706 4.470 0.000 0.000 0.265 119 S C 0.709 175.341 174.600 0.054 0.000 1.325 119 S CA -0.349 57.895 58.200 0.074 0.000 1.002 119 S CB 1.633 64.869 63.200 0.059 0.000 0.921 119 S HN 0.452 nan 8.310 nan 0.000 0.554 120 R N 0.789 121.322 120.500 0.055 0.000 2.513 120 R HA 0.553 4.893 4.340 0.000 0.000 0.301 120 R C -1.857 174.462 176.300 0.031 0.000 0.968 120 R CA -0.514 55.620 56.100 0.057 0.000 0.872 120 R CB 0.470 30.827 30.300 0.095 0.000 1.177 120 R HN 0.444 nan 8.270 nan 0.000 0.444 121 I N 4.417 124.985 120.570 -0.004 0.000 2.474 121 I HA 0.469 4.639 4.170 0.000 0.000 0.294 121 I C -0.325 175.712 176.117 -0.134 0.000 1.005 121 I CA -0.454 60.813 61.300 -0.054 0.000 1.113 121 I CB 1.898 39.867 38.000 -0.052 0.000 1.289 121 I HN 0.519 nan 8.210 nan 0.000 0.436 122 M N 7.872 127.349 119.600 -0.204 0.000 2.271 122 M HA 0.575 5.055 4.480 0.000 0.000 0.285 122 M C -1.687 174.446 176.300 -0.278 0.000 1.059 122 M CA -0.526 54.550 55.300 -0.372 0.000 0.940 122 M CB 2.027 34.175 32.600 -0.752 0.000 1.636 122 M HN 0.602 nan 8.290 nan 0.000 0.460 123 I N 2.153 122.621 120.570 -0.170 0.000 2.693 123 I HA 0.793 4.963 4.170 0.000 0.000 0.303 123 I C -0.792 175.335 176.117 0.017 0.000 1.025 123 I CA -0.550 60.706 61.300 -0.075 0.000 1.086 123 I CB 2.345 40.354 38.000 0.016 0.000 1.268 123 I HN 0.940 nan 8.210 nan 0.000 0.440 124 H N 1.729 120.777 119.070 -0.036 0.000 2.883 124 H HA 0.410 4.966 4.556 0.000 0.000 0.277 124 H C -1.749 173.561 175.328 -0.030 0.000 1.451 124 H CA -1.244 54.785 56.048 -0.033 0.000 1.157 124 H CB 1.128 30.864 29.762 -0.044 0.000 1.851 124 H HN 0.763 nan 8.280 nan 0.000 0.566 125 Q N 0.224 119.958 119.800 -0.110 0.000 2.221 125 Q HA 0.522 4.862 4.340 0.000 0.000 0.242 125 Q C -2.757 172.996 176.000 -0.410 0.000 0.940 125 Q CA -2.037 53.658 55.803 -0.179 0.000 0.896 125 Q CB 1.210 29.872 28.738 -0.128 0.000 1.226 125 Q HN 0.305 nan 8.270 nan 0.000 0.463 126 P HA -0.007 nan 4.420 nan 0.000 0.266 126 P C -1.111 176.063 177.300 -0.211 0.000 1.193 126 P CA 0.321 63.308 63.100 -0.188 0.000 0.770 126 P CB 0.407 32.042 31.700 -0.108 0.000 0.836 127 L N 1.701 122.828 121.223 -0.160 0.000 2.333 127 L HA 0.887 5.227 4.340 0.000 0.000 0.269 127 L C 0.860 177.693 176.870 -0.061 0.000 1.010 127 L CA -0.096 54.677 54.840 -0.113 0.000 0.818 127 L CB 2.150 44.158 42.059 -0.084 0.000 1.306 127 L HN 0.601 nan 8.230 nan 0.000 0.430 128 G N 0.008 108.780 108.800 -0.046 0.000 2.341 128 G HA2 0.603 4.563 3.960 0.000 0.000 0.299 128 G HA3 0.603 4.563 3.960 0.000 0.000 0.299 128 G C -1.560 173.325 174.900 -0.025 0.000 1.274 128 G CA 0.046 45.127 45.100 -0.032 0.000 0.853 128 G HN 0.897 nan 8.290 nan 0.000 0.493 129 G N -1.729 107.059 108.800 -0.020 0.000 2.646 129 G HA2 0.928 4.888 3.960 0.000 0.000 0.291 129 G HA3 0.928 4.888 3.960 0.000 0.000 0.291 129 G C -1.097 173.794 174.900 -0.014 0.000 1.445 129 G CA 0.497 45.587 45.100 -0.016 0.000 0.814 129 G HN 2.000 nan 8.290 nan 0.000 0.495 130 A N 0.168 122.980 122.820 -0.012 0.000 2.572 130 A HA 0.909 5.229 4.320 0.000 0.000 0.295 130 A C -1.257 176.321 177.584 -0.009 0.000 1.072 130 A CA -0.576 51.454 52.037 -0.011 0.000 0.691 130 A CB 2.546 21.538 19.000 -0.012 0.000 1.291 130 A HN 0.727 nan 8.150 nan 0.000 0.404 131 Q N 0.172 119.967 119.800 -0.008 0.000 2.320 131 Q HA 0.599 4.939 4.340 0.000 0.000 0.272 131 Q C -0.274 175.723 176.000 -0.006 0.000 1.023 131 Q CA 0.567 56.367 55.803 -0.006 0.000 0.855 131 Q CB 2.000 30.735 28.738 -0.005 0.000 1.367 131 Q HN 2.458 nan 8.270 nan 0.000 0.406 132 G N 2.146 110.943 108.800 -0.005 0.000 2.270 132 G HA2 -0.090 3.870 3.960 0.000 0.000 0.268 132 G HA3 -0.090 3.870 3.960 0.000 0.000 0.268 132 G C -1.212 173.685 174.900 -0.005 0.000 1.312 132 G CA -0.885 44.212 45.100 -0.005 0.000 1.050 132 G HN 0.489 nan 8.290 nan 0.000 0.474 133 Q N 0.099 119.896 119.800 -0.005 0.000 2.386 133 Q HA 0.393 4.733 4.340 0.000 0.000 0.282 133 Q C 1.826 177.823 176.000 -0.005 0.000 1.050 133 Q CA 0.345 56.145 55.803 -0.005 0.000 0.918 133 Q CB 1.125 29.860 28.738 -0.004 0.000 1.266 133 Q HN 1.179 nan 8.270 nan 0.000 0.423 134 A N 2.415 125.232 122.820 -0.005 0.000 1.948 134 A HA -0.237 4.083 4.320 0.000 0.000 0.220 134 A C 2.137 179.718 177.584 -0.006 0.000 1.177 134 A CA 2.232 54.266 52.037 -0.005 0.000 0.636 134 A CB -0.368 18.630 19.000 -0.005 0.000 0.815 134 A HN 0.731 nan 8.150 nan 0.000 0.449 135 S N 0.064 115.760 115.700 -0.006 0.000 2.355 135 S HA -0.135 4.335 4.470 0.000 0.000 0.222 135 S C 1.608 176.204 174.600 -0.007 0.000 1.031 135 S CA 1.316 59.512 58.200 -0.006 0.000 0.993 135 S CB -0.408 62.789 63.200 -0.005 0.000 0.859 135 S HN 0.655 nan 8.310 nan 0.000 0.453 136 D N 1.328 121.725 120.400 -0.006 0.000 2.144 136 D HA -0.001 4.639 4.640 0.000 0.000 0.200 136 D C 1.868 178.163 176.300 -0.008 0.000 0.978 136 D CA 0.747 54.742 54.000 -0.007 0.000 0.833 136 D CB -0.306 40.490 40.800 -0.007 0.000 0.961 136 D HN 0.350 nan 8.370 nan 0.000 0.470 137 I N 1.107 121.672 120.570 -0.008 0.000 2.226 137 I HA -0.227 3.943 4.170 0.000 0.000 0.245 137 I C 2.568 178.678 176.117 -0.010 0.000 1.100 137 I CA 1.005 62.299 61.300 -0.009 0.000 1.374 137 I CB -0.155 37.839 38.000 -0.009 0.000 1.057 137 I HN -0.004 nan 8.210 nan 0.000 0.413 138 E N 1.529 121.723 120.200 -0.009 0.000 2.051 138 E HA -0.244 4.106 4.350 0.000 0.000 0.192 138 E C 2.345 178.938 176.600 -0.010 0.000 0.991 138 E CA 1.450 57.844 56.400 -0.010 0.000 0.799 138 E CB -0.049 29.646 29.700 -0.008 0.000 0.748 138 E HN 0.433 nan 8.360 nan 0.000 0.449 139 I N 0.888 121.452 120.570 -0.010 0.000 2.163 139 I HA -0.306 3.864 4.170 0.000 0.000 0.243 139 I C 2.395 178.504 176.117 -0.012 0.000 1.085 139 I CA 1.106 62.400 61.300 -0.010 0.000 1.347 139 I CB -0.146 37.849 38.000 -0.009 0.000 1.044 139 I HN 0.243 nan 8.210 nan 0.000 0.408 140 I N -0.450 120.112 120.570 -0.013 0.000 2.286 140 I HA -0.307 3.863 4.170 0.000 0.000 0.248 140 I C 2.738 178.844 176.117 -0.018 0.000 1.115 140 I CA 1.337 62.628 61.300 -0.015 0.000 1.392 140 I CB -0.388 37.604 38.000 -0.014 0.000 1.065 140 I HN 0.245 nan 8.210 nan 0.000 0.418 141 S N 1.358 117.048 115.700 -0.017 0.000 2.359 141 S HA -0.203 4.267 4.470 0.000 0.000 0.224 141 S C 1.892 176.480 174.600 -0.019 0.000 1.035 141 S CA 1.836 60.025 58.200 -0.019 0.000 1.018 141 S CB -0.282 62.909 63.200 -0.016 0.000 0.876 141 S HN 0.408 nan 8.310 nan 0.000 0.448 142 N N 1.300 119.990 118.700 -0.016 0.000 2.120 142 N HA -0.108 4.632 4.740 0.000 0.000 0.188 142 N C 1.769 177.269 175.510 -0.017 0.000 1.024 142 N CA 1.554 54.595 53.050 -0.015 0.000 0.852 142 N CB -0.773 37.707 38.487 -0.012 0.000 1.003 142 N HN 0.595 nan 8.380 nan 0.000 0.424 143 E N 1.185 121.375 120.200 -0.018 0.000 2.077 143 E HA -0.027 4.323 4.350 0.000 0.000 0.193 143 E C 1.885 178.470 176.600 -0.025 0.000 0.989 143 E CA 0.876 57.264 56.400 -0.020 0.000 0.800 143 E CB -0.322 29.367 29.700 -0.019 0.000 0.746 143 E HN 0.387 nan 8.360 nan 0.000 0.452 144 I N 0.098 120.651 120.570 -0.028 0.000 2.394 144 I HA -0.206 3.964 4.170 0.000 0.000 0.251 144 I C 2.120 178.214 176.117 -0.038 0.000 1.136 144 I CA 0.642 61.920 61.300 -0.037 0.000 1.425 144 I CB -0.168 37.809 38.000 -0.039 0.000 1.079 144 I HN 0.154 nan 8.210 nan 0.000 0.425 145 L N -0.068 121.137 121.223 -0.030 0.000 2.156 145 L HA -0.139 4.201 4.340 0.000 0.000 0.208 145 L C 2.688 179.544 176.870 -0.024 0.000 1.095 145 L CA 0.810 55.633 54.840 -0.027 0.000 0.770 145 L CB -0.374 41.672 42.059 -0.022 0.000 0.914 145 L HN 0.112 nan 8.230 nan 0.000 0.439 146 R N -0.141 120.346 120.500 -0.022 0.000 2.070 146 R HA -0.133 4.207 4.340 0.000 0.000 0.233 146 R C 2.040 178.327 176.300 -0.022 0.000 1.137 146 R CA 1.366 57.455 56.100 -0.017 0.000 0.945 146 R CB -0.763 29.528 30.300 -0.015 0.000 0.845 146 R HN 0.075 nan 8.270 nan 0.000 0.430 147 L N 0.967 122.170 121.223 -0.033 0.000 2.046 147 L HA -0.128 4.212 4.340 0.000 0.000 0.208 147 L C 2.191 179.027 176.870 -0.056 0.000 1.077 147 L CA 1.766 56.576 54.840 -0.050 0.000 0.747 147 L CB -0.926 41.095 42.059 -0.063 0.000 0.896 147 L HN 0.179 nan 8.230 nan 0.000 0.432 148 K N -0.414 119.956 120.400 -0.049 0.000 2.020 148 K HA -0.188 4.132 4.320 0.000 0.000 0.212 148 K C 2.083 178.668 176.600 -0.025 0.000 1.050 148 K CA 1.705 57.965 56.287 -0.045 0.000 0.929 148 K CB -0.588 31.886 32.500 -0.043 0.000 0.714 148 K HN 0.362 nan 8.250 nan 0.000 0.443 149 G N 1.476 110.266 108.800 -0.017 0.000 2.418 149 G HA2 -0.255 3.705 3.960 0.000 0.000 0.217 149 G HA3 -0.255 3.705 3.960 0.000 0.000 0.217 149 G C 1.423 176.329 174.900 0.010 0.000 1.158 149 G CA 0.865 45.963 45.100 -0.003 0.000 0.771 149 G HN 0.330 nan 8.290 nan 0.000 0.545 150 L N 0.383 121.610 121.223 0.006 0.000 2.012 150 L HA 0.026 4.366 4.340 0.000 0.000 0.210 150 L C 2.805 179.705 176.870 0.050 0.000 1.073 150 L CA 1.895 56.751 54.840 0.027 0.000 0.748 150 L CB -0.380 41.688 42.059 0.016 0.000 0.891 150 L HN 0.250 nan 8.230 nan 0.000 0.431 151 M N -0.883 118.717 119.600 -0.001 0.000 2.200 151 M HA -0.134 4.346 4.480 0.000 0.000 0.265 151 M C 1.888 178.274 176.300 0.142 0.000 1.066 151 M CA 1.151 56.465 55.300 0.022 0.000 1.127 151 M CB -0.436 32.044 32.600 -0.199 0.000 1.379 151 M HN 0.334 nan 8.290 nan 0.000 0.420 152 N N -0.046 118.696 118.700 0.070 0.000 2.142 152 N HA -0.130 4.610 4.740 0.000 0.000 0.186 152 N C 1.822 177.373 175.510 0.069 0.000 1.023 152 N CA 1.403 54.494 53.050 0.068 0.000 0.852 152 N CB -0.451 38.054 38.487 0.029 0.000 0.998 152 N HN 0.223 nan 8.380 nan 0.000 0.424 153 S N 0.972 116.709 115.700 0.061 0.000 2.359 153 S HA -0.021 4.449 4.470 0.000 0.000 0.224 153 S C 1.995 176.633 174.600 0.064 0.000 1.035 153 S CA 0.792 59.024 58.200 0.052 0.000 1.018 153 S CB -0.226 63.005 63.200 0.051 0.000 0.876 153 S HN 0.237 nan 8.310 nan 0.000 0.448 154 I N 0.914 121.552 120.570 0.113 0.000 2.394 154 I HA -0.114 4.056 4.170 0.000 0.000 0.251 154 I C 2.163 178.266 176.117 -0.025 0.000 1.136 154 I CA 0.441 61.787 61.300 0.077 0.000 1.425 154 I CB -0.284 37.808 38.000 0.153 0.000 1.079 154 I HN 0.304 nan 8.210 nan 0.000 0.425 155 L N 1.048 122.298 121.223 0.045 0.000 2.046 155 L HA -0.137 4.203 4.340 0.000 0.000 0.208 155 L C 2.695 179.560 176.870 -0.009 0.000 1.077 155 L CA 2.111 56.954 54.840 0.005 0.000 0.747 155 L CB -1.193 40.927 42.059 0.103 0.000 0.896 155 L HN 0.202 nan 8.230 nan 0.000 0.432 156 A N -1.351 121.470 122.820 0.002 0.000 1.877 156 A HA -0.268 4.052 4.320 0.000 0.000 0.216 156 A C 2.171 179.731 177.584 -0.039 0.000 1.186 156 A CA 1.753 53.776 52.037 -0.024 0.000 0.620 156 A CB -0.503 18.487 19.000 -0.017 0.000 0.822 156 A HN 0.572 nan 8.150 nan 0.000 0.443 157 Q N -0.338 119.445 119.800 -0.028 0.000 2.061 157 Q HA -0.177 4.163 4.340 0.000 0.000 0.204 157 Q C 1.767 177.736 176.000 -0.052 0.000 0.984 157 Q CA 1.554 57.338 55.803 -0.031 0.000 0.846 157 Q CB -0.244 28.489 28.738 -0.009 0.000 0.902 157 Q HN 0.644 nan 8.270 nan 0.000 0.421 158 N N -0.091 118.562 118.700 -0.079 0.000 2.331 158 N HA -0.093 4.647 4.740 0.000 0.000 0.180 158 N C 1.692 177.152 175.510 -0.083 0.000 1.019 158 N CA 1.541 54.530 53.050 -0.101 0.000 0.881 158 N CB -0.048 38.332 38.487 -0.178 0.000 0.972 158 N HN 0.253 nan 8.380 nan 0.000 0.435 159 S N -1.681 113.977 115.700 -0.070 0.000 2.502 159 S HA 0.315 4.785 4.470 0.000 0.000 0.215 159 S C 1.499 176.034 174.600 -0.108 0.000 1.009 159 S CA 0.531 58.688 58.200 -0.072 0.000 0.908 159 S CB 0.571 63.741 63.200 -0.050 0.000 0.801 159 S HN 0.349 nan 8.310 nan 0.000 0.505 160 G N 0.810 109.552 108.800 -0.096 0.000 2.176 160 G HA2 -0.210 3.750 3.960 0.000 0.000 0.253 160 G HA3 -0.210 3.750 3.960 0.000 0.000 0.253 160 G C -0.009 174.819 174.900 -0.121 0.000 0.979 160 G CA 0.071 45.114 45.100 -0.094 0.000 0.641 160 G HN 0.510 nan 8.290 nan 0.000 0.530 161 Q N 0.906 120.609 119.800 -0.162 0.000 2.368 161 Q HA 0.520 4.860 4.340 0.000 0.000 0.237 161 Q C 0.949 176.884 176.000 -0.110 0.000 0.987 161 Q CA 0.500 56.188 55.803 -0.193 0.000 0.896 161 Q CB 1.324 29.883 28.738 -0.298 0.000 1.241 161 Q HN 0.779 nan 8.270 nan 0.000 0.485 162 S N 0.167 115.810 115.700 -0.094 0.000 2.601 162 S HA 0.120 4.590 4.470 0.000 0.000 0.271 162 S C 1.024 175.597 174.600 -0.044 0.000 1.305 162 S CA -0.721 57.444 58.200 -0.058 0.000 1.022 162 S CB 0.748 63.918 63.200 -0.051 0.000 0.940 162 S HN 0.590 nan 8.310 nan 0.000 0.525 163 L N 1.428 122.635 121.223 -0.028 0.000 2.042 163 L HA -0.094 4.246 4.340 0.000 0.000 0.210 163 L C 2.508 179.366 176.870 -0.019 0.000 1.076 163 L CA 2.407 57.237 54.840 -0.016 0.000 0.749 163 L CB -1.302 40.752 42.059 -0.008 0.000 0.893 163 L HN 1.051 nan 8.230 nan 0.000 0.432 164 E N -1.050 119.136 120.200 -0.023 0.000 2.058 164 E HA -0.346 4.004 4.350 0.000 0.000 0.194 164 E C 2.172 178.753 176.600 -0.032 0.000 0.997 164 E CA 1.592 57.977 56.400 -0.024 0.000 0.801 164 E CB -0.188 29.498 29.700 -0.023 0.000 0.746 164 E HN 0.626 nan 8.360 nan 0.000 0.450 165 Q N 0.247 120.022 119.800 -0.040 0.000 2.119 165 Q HA -0.106 4.234 4.340 0.000 0.000 0.201 165 Q C 2.071 178.042 176.000 -0.048 0.000 0.972 165 Q CA 1.363 57.136 55.803 -0.050 0.000 0.847 165 Q CB -0.091 28.605 28.738 -0.070 0.000 0.903 165 Q HN 0.378 nan 8.270 nan 0.000 0.433 166 I N 0.313 120.865 120.570 -0.029 0.000 2.179 166 I HA -0.214 3.956 4.170 0.000 0.000 0.242 166 I C 2.158 178.256 176.117 -0.032 0.000 1.088 166 I CA 1.415 62.713 61.300 -0.004 0.000 1.357 166 I CB -1.721 36.291 38.000 0.021 0.000 1.051 166 I HN 0.299 nan 8.210 nan 0.000 0.409 167 A N 0.903 123.707 122.820 -0.027 0.000 1.892 167 A HA -0.253 4.067 4.320 0.000 0.000 0.218 167 A C 2.380 179.937 177.584 -0.046 0.000 1.188 167 A CA 1.894 53.914 52.037 -0.029 0.000 0.631 167 A CB -0.589 18.398 19.000 -0.022 0.000 0.822 167 A HN 0.375 nan 8.150 nan 0.000 0.447 168 K N -0.744 119.624 120.400 -0.055 0.000 2.057 168 K HA -0.133 4.187 4.320 0.000 0.000 0.207 168 K C 1.418 177.953 176.600 -0.110 0.000 1.049 168 K CA 1.431 57.680 56.287 -0.063 0.000 0.931 168 K CB -0.230 32.239 32.500 -0.051 0.000 0.714 168 K HN 0.393 nan 8.250 nan 0.000 0.440 169 D N -0.106 120.175 120.400 -0.199 0.000 2.224 169 D HA -0.085 4.555 4.640 0.000 0.000 0.205 169 D C 1.640 177.742 176.300 -0.330 0.000 0.965 169 D CA 1.292 55.023 54.000 -0.447 0.000 0.852 169 D CB -0.033 40.285 40.800 -0.804 0.000 0.947 169 D HN 0.328 nan 8.370 nan 0.000 0.494 170 T N -2.443 112.019 114.554 -0.153 0.000 3.122 170 T HA 0.021 4.371 4.350 0.000 0.000 0.250 170 T C 1.275 175.971 174.700 -0.006 0.000 1.067 170 T CA -0.036 62.040 62.100 -0.040 0.000 0.966 170 T CB 0.366 69.234 68.868 -0.000 0.000 1.002 170 T HN -0.186 nan 8.240 nan 0.000 0.542 171 D N 1.721 122.108 120.400 -0.023 0.000 2.182 171 D HA -0.064 4.576 4.640 0.000 0.000 0.201 171 D C 0.910 177.214 176.300 0.008 0.000 0.986 171 D CA 1.093 55.085 54.000 -0.012 0.000 0.847 171 D CB 0.277 41.071 40.800 -0.011 0.000 0.942 171 D HN 0.476 nan 8.370 nan 0.000 0.467 172 R N -0.456 120.071 120.500 0.045 0.000 2.836 172 R HA 0.265 4.605 4.340 0.000 0.000 0.269 172 R C -1.242 175.137 176.300 0.133 0.000 1.010 172 R CA -0.915 55.232 56.100 0.078 0.000 0.930 172 R CB 1.107 31.457 30.300 0.083 0.000 1.218 172 R HN -0.069 nan 8.270 nan 0.000 0.473 173 D N 1.797 122.287 120.400 0.151 0.000 2.502 173 D HA -0.073 4.567 4.640 0.000 0.000 0.249 173 D C -0.816 175.569 176.300 0.141 0.000 1.188 173 D CA 0.919 54.986 54.000 0.111 0.000 0.890 173 D CB 0.079 40.946 40.800 0.111 0.000 1.140 173 D HN 0.173 nan 8.370 nan 0.000 0.505 174 F N 4.094 123.961 119.950 -0.138 0.000 2.313 174 F HA 0.231 4.758 4.527 -0.000 0.000 0.369 174 F C -0.880 174.786 175.800 -0.224 0.000 1.109 174 F CA -0.909 57.024 58.000 -0.112 0.000 1.132 174 F CB 0.086 39.008 39.000 -0.131 0.000 1.291 174 F HN 0.160 nan 8.300 nan 0.000 0.496 175 Y N 5.827 125.929 120.300 -0.330 0.000 2.310 175 Y HA 0.562 5.112 4.550 -0.000 0.000 0.326 175 Y C 0.252 175.874 175.900 -0.463 0.000 1.151 175 Y CA -0.344 57.575 58.100 -0.302 0.000 1.195 175 Y CB 1.250 39.601 38.460 -0.181 0.000 1.210 175 Y HN 0.441 nan 8.280 nan 0.000 0.483 176 M N 1.776 121.267 119.600 -0.181 0.000 2.550 176 M HA 0.385 4.865 4.480 0.000 0.000 0.292 176 M C -0.489 175.764 176.300 -0.078 0.000 1.221 176 M CA -0.840 54.339 55.300 -0.200 0.000 0.873 176 M CB 2.466 34.924 32.600 -0.236 0.000 1.727 176 M HN 0.715 nan 8.290 nan 0.000 0.459 177 S N 0.779 116.439 115.700 -0.066 0.000 2.669 177 S HA 0.601 5.071 4.470 0.000 0.000 0.270 177 S C 0.967 175.549 174.600 -0.030 0.000 1.225 177 S CA -0.171 58.009 58.200 -0.035 0.000 0.991 177 S CB 1.329 64.507 63.200 -0.037 0.000 0.987 177 S HN 0.789 nan 8.310 nan 0.000 0.552 178 A N 1.124 123.929 122.820 -0.025 0.000 1.883 178 A HA -0.127 4.193 4.320 0.000 0.000 0.217 178 A C 2.160 179.738 177.584 -0.011 0.000 1.186 178 A CA 1.929 53.956 52.037 -0.016 0.000 0.624 178 A CB -1.060 17.928 19.000 -0.021 0.000 0.822 178 A HN 0.944 nan 8.150 nan 0.000 0.444 179 K N -0.179 120.209 120.400 -0.021 0.000 2.063 179 K HA -0.209 4.111 4.320 0.000 0.000 0.208 179 K C 1.857 178.464 176.600 0.012 0.000 1.048 179 K CA 1.830 58.113 56.287 -0.007 0.000 0.928 179 K CB -0.195 32.295 32.500 -0.017 0.000 0.713 179 K HN 0.653 nan 8.250 nan 0.000 0.442 180 E N -0.234 119.969 120.200 0.006 0.000 2.204 180 E HA -0.135 4.215 4.350 0.000 0.000 0.194 180 E C 1.858 178.501 176.600 0.071 0.000 0.989 180 E CA 0.795 57.215 56.400 0.032 0.000 0.824 180 E CB -0.025 29.665 29.700 -0.016 0.000 0.756 180 E HN 0.408 nan 8.360 nan 0.000 0.477 181 A N 1.727 124.567 122.820 0.033 0.000 1.969 181 A HA -0.190 4.130 4.320 0.000 0.000 0.218 181 A C 2.065 179.702 177.584 0.088 0.000 1.169 181 A CA 1.324 53.394 52.037 0.056 0.000 0.635 181 A CB -0.254 18.751 19.000 0.008 0.000 0.810 181 A HN 0.057 nan 8.150 nan 0.000 0.445 182 K N -0.138 120.292 120.400 0.051 0.000 2.007 182 K HA -0.148 4.172 4.320 0.000 0.000 0.206 182 K C 1.857 178.489 176.600 0.053 0.000 1.047 182 K CA 1.550 57.857 56.287 0.032 0.000 0.937 182 K CB -0.199 32.310 32.500 0.015 0.000 0.718 182 K HN 0.509 nan 8.250 nan 0.000 0.438 183 E N -0.582 119.660 120.200 0.069 0.000 2.160 183 E HA -0.226 4.124 4.350 0.000 0.000 0.195 183 E C 1.678 178.342 176.600 0.105 0.000 0.991 183 E CA 1.370 57.814 56.400 0.073 0.000 0.810 183 E CB -0.126 29.621 29.700 0.078 0.000 0.742 183 E HN 0.360 nan 8.360 nan 0.000 0.466 184 Y N -0.434 119.880 120.300 0.024 0.000 2.516 184 Y HA -0.009 4.541 4.550 -0.000 0.000 0.291 184 Y C 1.513 177.419 175.900 0.009 0.000 1.131 184 Y CA 1.266 59.391 58.100 0.040 0.000 1.281 184 Y CB 0.503 39.016 38.460 0.087 0.000 1.013 184 Y HN 0.111 nan 8.280 nan 0.000 0.554 185 G N -0.528 108.321 108.800 0.082 0.000 2.175 185 G HA2 -0.278 3.682 3.960 0.000 0.000 0.244 185 G HA3 -0.278 3.682 3.960 0.000 0.000 0.244 185 G C 0.910 175.824 174.900 0.023 0.000 0.982 185 G CA 0.386 45.486 45.100 0.001 0.000 0.641 185 G HN 0.395 nan 8.290 nan 0.000 0.527 186 L N -0.671 120.613 121.223 0.102 0.000 2.313 186 L HA 0.441 4.781 4.340 0.000 0.000 0.214 186 L C 1.431 178.283 176.870 -0.030 0.000 1.119 186 L CA 0.839 55.708 54.840 0.048 0.000 0.809 186 L CB 0.052 42.164 42.059 0.089 0.000 0.933 186 L HN 0.402 nan 8.230 nan 0.000 0.449 187 I N -1.682 118.868 120.570 -0.033 0.000 3.074 187 I HA 0.120 4.290 4.170 0.000 0.000 0.310 187 I C 0.065 176.112 176.117 -0.117 0.000 1.153 187 I CA -0.432 60.813 61.300 -0.091 0.000 0.993 187 I CB 2.530 40.494 38.000 -0.060 0.000 1.237 187 I HN -0.149 nan 8.210 nan 0.000 0.443 188 D N 2.149 122.419 120.400 -0.217 0.000 2.262 188 D HA 0.092 4.732 4.640 0.000 0.000 0.212 188 D C 0.153 176.374 176.300 -0.131 0.000 0.964 188 D CA 0.938 54.811 54.000 -0.212 0.000 0.875 188 D CB 0.653 41.245 40.800 -0.346 0.000 0.996 188 D HN 0.278 nan 8.370 nan 0.000 0.497 189 K N 0.166 120.501 120.400 -0.109 0.000 2.556 189 K HA 0.377 4.697 4.320 0.000 0.000 0.274 189 K C -1.857 174.827 176.600 0.140 0.000 0.966 189 K CA -0.536 55.790 56.287 0.064 0.000 0.865 189 K CB 2.709 35.325 32.500 0.193 0.000 1.444 189 K HN -0.316 nan 8.250 nan 0.000 0.433 190 V N 3.868 123.846 119.914 0.106 0.000 2.384 190 V HA 0.318 4.438 4.120 0.000 0.000 0.287 190 V C -0.412 175.732 176.094 0.084 0.000 1.020 190 V CA -1.035 61.316 62.300 0.085 0.000 0.850 190 V CB 1.268 33.108 31.823 0.028 0.000 0.987 190 V HN 0.566 nan 8.190 nan 0.000 0.436 191 L N 5.801 127.072 121.223 0.081 0.000 2.361 191 L HA 0.340 4.680 4.340 0.000 0.000 0.278 191 L C 0.571 177.456 176.870 0.025 0.000 1.113 191 L CA 0.435 55.297 54.840 0.037 0.000 0.849 191 L CB 0.490 42.549 42.059 -0.001 0.000 1.155 191 L HN 0.660 nan 8.230 nan 0.000 0.452 192 Q N 0.000 119.811 119.800 0.019 0.000 2.315 192 Q HA 0.000 4.340 4.340 0.000 0.000 0.214 192 Q CA 0.000 55.812 55.803 0.015 0.000 1.022 192 Q CB 0.000 28.745 28.738 0.012 0.000 1.108 192 Q HN 0.000 nan 8.270 nan 0.000 0.481