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 2zl4_1_L DATA FIRST_RESID 20 DATA SEQUENCE DIYSRLLKDR IVLLSGEIND SVASSIVAQL LFLEAEDPEK DIGLYINSPG DATA SEQUENCE GVITSGLSIY DTMNFIRPDV STICIGQAAA 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 0.000 176.284 176.300 -0.026 0.000 2.045 20 D CA 0.000 53.997 54.000 -0.005 0.000 0.868 20 D CB 0.000 40.816 40.800 0.027 0.000 0.688 21 I N 3.298 123.814 120.570 -0.089 0.000 2.193 21 I HA -0.108 4.062 4.170 -0.000 0.000 0.240 21 I C 1.633 177.678 176.117 -0.121 0.000 1.084 21 I CA 1.387 62.589 61.300 -0.163 0.000 1.365 21 I CB -0.422 37.388 38.000 -0.317 0.000 1.064 21 I HN 0.486 nan 8.210 nan 0.000 0.410 22 Y N 0.608 120.904 120.300 -0.006 0.000 2.274 22 Y HA -0.173 4.377 4.550 -0.000 0.000 0.290 22 Y C 2.816 178.722 175.900 0.010 0.000 1.145 22 Y CA 1.528 59.628 58.100 -0.001 0.000 1.203 22 Y CB -1.143 37.319 38.460 0.002 0.000 0.984 22 Y HN 0.170 nan 8.280 nan 0.000 0.533 23 S N -0.551 115.240 115.700 0.150 0.000 2.387 23 S HA -0.155 4.315 4.470 -0.000 0.000 0.226 23 S C 2.053 176.700 174.600 0.080 0.000 1.026 23 S CA 1.136 59.393 58.200 0.094 0.000 0.972 23 S CB -0.196 63.035 63.200 0.051 0.000 0.814 23 S HN 0.277 nan 8.310 nan 0.000 0.477 24 R N 1.665 122.195 120.500 0.050 0.000 2.096 24 R HA 0.112 4.452 4.340 -0.000 0.000 0.235 24 R C 1.894 178.223 176.300 0.047 0.000 1.127 24 R CA 1.232 57.354 56.100 0.036 0.000 0.968 24 R CB -0.745 29.558 30.300 0.004 0.000 0.861 24 R HN 0.386 nan 8.270 nan 0.000 0.440 25 L N -0.232 121.022 121.223 0.052 0.000 2.156 25 L HA -0.073 4.267 4.340 -0.000 0.000 0.208 25 L C 2.029 178.955 176.870 0.094 0.000 1.095 25 L CA 0.461 55.334 54.840 0.055 0.000 0.770 25 L CB -0.433 41.654 42.059 0.047 0.000 0.914 25 L HN 0.224 nan 8.230 nan 0.000 0.439 26 L N 0.293 121.593 121.223 0.127 0.000 2.191 26 L HA -0.203 4.137 4.340 -0.000 0.000 0.212 26 L C 2.443 179.417 176.870 0.174 0.000 1.103 26 L CA 1.680 56.621 54.840 0.169 0.000 0.769 26 L CB -0.566 41.612 42.059 0.198 0.000 0.908 26 L HN 0.116 nan 8.230 nan 0.000 0.438 27 K N -0.736 119.747 120.400 0.138 0.000 2.097 27 K HA -0.149 4.171 4.320 -0.000 0.000 0.206 27 K C 0.568 177.215 176.600 0.077 0.000 1.049 27 K CA 1.519 57.876 56.287 0.117 0.000 0.933 27 K CB 0.018 32.570 32.500 0.086 0.000 0.717 27 K HN 0.301 nan 8.250 nan 0.000 0.442 28 D N 0.746 121.187 120.400 0.068 0.000 2.434 28 D HA 0.060 4.700 4.640 -0.000 0.000 0.232 28 D C -0.421 175.918 176.300 0.066 0.000 1.166 28 D CA 0.146 54.179 54.000 0.054 0.000 0.830 28 D CB 0.195 41.021 40.800 0.044 0.000 0.960 28 D HN 0.148 nan 8.370 nan 0.000 0.497 29 R N -0.359 120.185 120.500 0.073 0.000 3.651 29 R HA -0.182 4.158 4.340 -0.000 0.000 0.292 29 R C -0.373 175.998 176.300 0.119 0.000 1.161 29 R CA 0.488 56.634 56.100 0.076 0.000 0.787 29 R CB -2.344 27.984 30.300 0.048 0.000 1.249 29 R HN 0.324 nan 8.270 nan 0.000 0.476 30 I N 0.991 121.642 120.570 0.134 0.000 2.339 30 I HA 0.320 4.490 4.170 -0.000 0.000 0.290 30 I C 0.377 176.595 176.117 0.168 0.000 0.994 30 I CA -0.945 60.462 61.300 0.177 0.000 1.191 30 I CB 2.032 40.096 38.000 0.106 0.000 1.343 30 I HN -0.237 nan 8.210 nan 0.000 0.458 31 V N 7.401 127.439 119.914 0.207 0.000 2.448 31 V HA 0.397 4.517 4.120 -0.000 0.000 0.295 31 V C -0.345 175.859 176.094 0.184 0.000 1.025 31 V CA -0.620 61.778 62.300 0.164 0.000 0.859 31 V CB 1.878 33.785 31.823 0.140 0.000 0.988 31 V HN 0.394 nan 8.190 nan 0.000 0.431 32 L N 5.669 126.961 121.223 0.115 0.000 2.280 32 L HA 0.505 4.845 4.340 -0.000 0.000 0.287 32 L C -0.454 176.443 176.870 0.045 0.000 1.023 32 L CA -0.198 54.706 54.840 0.106 0.000 0.819 32 L CB 1.458 43.572 42.059 0.092 0.000 1.212 32 L HN 0.548 nan 8.230 nan 0.000 0.420 33 L N 3.683 124.956 121.223 0.083 0.000 2.287 33 L HA 0.553 4.893 4.340 -0.000 0.000 0.280 33 L C -0.092 176.810 176.870 0.052 0.000 1.055 33 L CA 0.309 55.180 54.840 0.052 0.000 0.863 33 L CB 0.878 42.978 42.059 0.068 0.000 1.245 33 L HN 0.545 nan 8.230 nan 0.000 0.432 34 S N 3.927 119.640 115.700 0.021 0.000 2.454 34 S HA 0.895 5.365 4.470 -0.000 0.000 0.306 34 S C 0.137 174.749 174.600 0.020 0.000 1.100 34 S CA 0.377 58.595 58.200 0.031 0.000 1.087 34 S CB 0.625 63.842 63.200 0.029 0.000 1.019 34 S HN 1.592 nan 8.310 nan 0.000 0.480 35 G N 3.858 112.676 108.800 0.030 0.000 2.660 35 G HA2 -0.146 3.814 3.960 -0.000 0.000 0.215 35 G HA3 -0.146 3.814 3.960 -0.000 0.000 0.215 35 G C -0.795 174.120 174.900 0.024 0.000 1.345 35 G CA -0.507 44.608 45.100 0.025 0.000 0.877 35 G HN 0.823 nan 8.290 nan 0.000 0.549 36 E N -0.593 119.620 120.200 0.022 0.000 2.437 36 E HA 0.266 4.616 4.350 -0.000 0.000 0.263 36 E C 0.250 176.862 176.600 0.021 0.000 1.030 36 E CA 0.362 56.775 56.400 0.022 0.000 0.934 36 E CB 0.696 30.408 29.700 0.020 0.000 0.943 36 E HN 0.414 nan 8.360 nan 0.000 0.444 37 I N 3.519 124.103 120.570 0.024 0.000 2.312 37 I HA 0.146 4.316 4.170 -0.000 0.000 0.290 37 I C -0.214 175.914 176.117 0.019 0.000 1.008 37 I CA -0.456 60.859 61.300 0.025 0.000 1.226 37 I CB 0.518 38.538 38.000 0.034 0.000 1.371 37 I HN 0.548 nan 8.210 nan 0.000 0.468 38 N N 2.933 121.642 118.700 0.016 0.000 2.902 38 N HA 0.310 5.050 4.740 -0.000 0.000 0.268 38 N C -0.057 175.460 175.510 0.011 0.000 1.450 38 N CA -0.796 52.261 53.050 0.011 0.000 0.819 38 N CB 0.576 39.068 38.487 0.008 0.000 1.540 38 N HN 0.168 nan 8.380 nan 0.000 0.545 39 D N -0.290 120.115 120.400 0.008 0.000 2.116 39 D HA -0.194 4.446 4.640 -0.000 0.000 0.193 39 D C 1.480 177.785 176.300 0.007 0.000 0.998 39 D CA 1.612 55.617 54.000 0.008 0.000 0.836 39 D CB -0.371 40.431 40.800 0.004 0.000 0.951 39 D HN 0.506 nan 8.370 nan 0.000 0.449 40 S N -0.207 115.495 115.700 0.004 0.000 2.359 40 S HA -0.158 4.312 4.470 -0.000 0.000 0.222 40 S C 2.206 176.807 174.600 0.001 0.000 1.038 40 S CA 1.381 59.582 58.200 0.001 0.000 1.051 40 S CB -0.412 62.787 63.200 -0.001 0.000 0.944 40 S HN 0.064 nan 8.310 nan 0.000 0.433 41 V N 2.168 122.083 119.914 0.002 0.000 2.332 41 V HA -0.183 3.937 4.120 -0.000 0.000 0.248 41 V C 2.795 178.896 176.094 0.012 0.000 1.055 41 V CA 1.876 64.177 62.300 0.001 0.000 1.038 41 V CB -1.359 30.466 31.823 0.004 0.000 0.651 41 V HN 0.627 nan 8.190 nan 0.000 0.450 42 A N -0.824 122.008 122.820 0.020 0.000 1.933 42 A HA -0.214 4.106 4.320 -0.000 0.000 0.218 42 A C 2.492 180.093 177.584 0.029 0.000 1.175 42 A CA 2.259 54.315 52.037 0.031 0.000 0.628 42 A CB -0.636 18.383 19.000 0.031 0.000 0.814 42 A HN 0.498 nan 8.150 nan 0.000 0.444 43 S N -0.699 115.012 115.700 0.020 0.000 2.368 43 S HA -0.121 4.349 4.470 -0.000 0.000 0.224 43 S C 2.342 176.956 174.600 0.022 0.000 1.029 43 S CA 1.345 59.557 58.200 0.020 0.000 0.988 43 S CB -0.301 62.906 63.200 0.012 0.000 0.838 43 S HN 0.712 nan 8.310 nan 0.000 0.462 44 S N 1.218 116.925 115.700 0.012 0.000 2.359 44 S HA -0.091 4.379 4.470 -0.000 0.000 0.224 44 S C 1.816 176.430 174.600 0.024 0.000 1.035 44 S CA 0.996 59.199 58.200 0.005 0.000 1.018 44 S CB -0.360 62.830 63.200 -0.018 0.000 0.876 44 S HN 0.315 nan 8.310 nan 0.000 0.448 45 I N 1.510 122.099 120.570 0.032 0.000 2.202 45 I HA -0.078 4.092 4.170 -0.000 0.000 0.242 45 I C 2.503 178.663 176.117 0.072 0.000 1.091 45 I CA 0.941 62.272 61.300 0.053 0.000 1.368 45 I CB -1.691 36.342 38.000 0.056 0.000 1.058 45 I HN 0.199 nan 8.210 nan 0.000 0.410 46 V N 1.545 121.499 119.914 0.067 0.000 2.287 46 V HA -0.288 3.832 4.120 -0.000 0.000 0.248 46 V C 2.870 179.020 176.094 0.093 0.000 1.053 46 V CA 1.935 64.282 62.300 0.078 0.000 1.027 46 V CB -1.225 30.635 31.823 0.061 0.000 0.646 46 V HN 0.470 nan 8.190 nan 0.000 0.447 47 A N -0.846 122.021 122.820 0.080 0.000 1.940 47 A HA -0.325 3.995 4.320 -0.000 0.000 0.219 47 A C 2.169 179.839 177.584 0.145 0.000 1.176 47 A CA 2.209 54.302 52.037 0.092 0.000 0.631 47 A CB -0.495 18.537 19.000 0.053 0.000 0.814 47 A HN 0.670 nan 8.150 nan 0.000 0.446 48 Q N -0.663 119.219 119.800 0.137 0.000 2.123 48 Q HA 0.004 4.344 4.340 -0.000 0.000 0.199 48 Q C 2.062 178.185 176.000 0.204 0.000 0.966 48 Q CA 1.193 57.119 55.803 0.205 0.000 0.845 48 Q CB -0.254 28.574 28.738 0.149 0.000 0.907 48 Q HN 0.684 nan 8.270 nan 0.000 0.439 49 L N 0.232 121.538 121.223 0.139 0.000 2.056 49 L HA -0.173 4.167 4.340 -0.000 0.000 0.207 49 L C 2.255 179.179 176.870 0.091 0.000 1.078 49 L CA 0.861 55.762 54.840 0.103 0.000 0.749 49 L CB -0.352 41.765 42.059 0.096 0.000 0.901 49 L HN 0.250 nan 8.230 nan 0.000 0.433 50 L N -1.170 120.128 121.223 0.125 0.000 2.017 50 L HA -0.244 4.096 4.340 -0.000 0.000 0.208 50 L C 2.619 179.560 176.870 0.118 0.000 1.073 50 L CA 1.250 56.161 54.840 0.117 0.000 0.745 50 L CB -0.601 41.543 42.059 0.142 0.000 0.894 50 L HN 0.213 nan 8.230 nan 0.000 0.432 51 F N 0.966 120.936 119.950 0.034 0.000 2.069 51 F HA -0.235 4.292 4.527 -0.000 0.000 0.298 51 F C 2.218 178.032 175.800 0.023 0.000 1.113 51 F CA 1.540 59.556 58.000 0.027 0.000 1.214 51 F CB -0.490 38.528 39.000 0.028 0.000 0.978 51 F HN -0.131 nan 8.300 nan 0.000 0.474 52 L N 0.262 121.278 121.223 -0.346 0.000 2.042 52 L HA -0.240 4.100 4.340 -0.000 0.000 0.210 52 L C 2.628 179.328 176.870 -0.284 0.000 1.076 52 L CA 2.048 56.635 54.840 -0.423 0.000 0.749 52 L CB -0.902 41.075 42.059 -0.137 0.000 0.893 52 L HN 0.327 nan 8.230 nan 0.000 0.432 53 E N 0.461 120.568 120.200 -0.154 0.000 2.077 53 E HA -0.247 4.103 4.350 -0.000 0.000 0.193 53 E C 2.115 178.634 176.600 -0.135 0.000 0.989 53 E CA 1.239 57.567 56.400 -0.120 0.000 0.800 53 E CB 0.002 29.650 29.700 -0.087 0.000 0.746 53 E HN 0.465 nan 8.360 nan 0.000 0.452 54 A N 0.560 123.299 122.820 -0.135 0.000 2.121 54 A HA -0.138 4.182 4.320 -0.000 0.000 0.218 54 A C 1.867 179.362 177.584 -0.148 0.000 1.154 54 A CA 1.407 53.383 52.037 -0.100 0.000 0.679 54 A CB -0.250 18.735 19.000 -0.024 0.000 0.795 54 A HN 0.246 nan 8.150 nan 0.000 0.458 55 E N -0.197 119.833 120.200 -0.283 0.000 2.385 55 E HA 0.010 4.360 4.350 -0.000 0.000 0.194 55 E C -0.500 175.998 176.600 -0.170 0.000 1.013 55 E CA 0.606 56.835 56.400 -0.285 0.000 0.866 55 E CB 0.310 29.676 29.700 -0.557 0.000 0.832 55 E HN 0.362 nan 8.360 nan 0.000 0.500 56 D N -1.183 119.127 120.400 -0.150 0.000 2.676 56 D HA -0.009 4.631 4.640 -0.000 0.000 0.170 56 D C -2.476 173.771 176.300 -0.089 0.000 1.202 56 D CA -0.529 53.412 54.000 -0.098 0.000 1.364 56 D CB 0.760 41.510 40.800 -0.083 0.000 1.411 56 D HN -0.053 nan 8.370 nan 0.000 0.664 57 P HA -0.033 nan 4.420 nan 0.000 0.250 57 P C 0.672 177.936 177.300 -0.059 0.000 1.239 57 P CA 0.626 63.680 63.100 -0.076 0.000 0.756 57 P CB 0.733 32.386 31.700 -0.079 0.000 1.013 58 E N 0.038 120.208 120.200 -0.050 0.000 2.306 58 E HA 0.097 4.447 4.350 -0.000 0.000 0.201 58 E C 0.665 177.248 176.600 -0.028 0.000 0.874 58 E CA 0.432 56.810 56.400 -0.037 0.000 0.972 58 E CB 0.056 29.737 29.700 -0.031 0.000 0.957 58 E HN 0.069 nan 8.360 nan 0.000 0.492 59 K N 1.616 121.998 120.400 -0.029 0.000 2.276 59 K HA 0.074 4.394 4.320 -0.000 0.000 0.259 59 K C -0.335 176.259 176.600 -0.010 0.000 1.001 59 K CA -0.241 56.036 56.287 -0.017 0.000 0.927 59 K CB 0.265 32.754 32.500 -0.018 0.000 0.969 59 K HN 0.101 nan 8.250 nan 0.000 0.490 60 D N 0.938 121.342 120.400 0.006 0.000 2.371 60 D HA 0.270 4.910 4.640 -0.000 0.000 0.242 60 D C 0.043 176.358 176.300 0.026 0.000 1.218 60 D CA 0.074 54.084 54.000 0.018 0.000 0.945 60 D CB 0.606 41.427 40.800 0.035 0.000 1.137 60 D HN 0.252 nan 8.370 nan 0.000 0.464 61 I N -0.165 120.426 120.570 0.036 0.000 2.498 61 I HA 0.358 4.528 4.170 -0.000 0.000 0.290 61 I C 0.362 176.522 176.117 0.072 0.000 1.032 61 I CA -0.857 60.475 61.300 0.054 0.000 1.073 61 I CB 2.278 40.305 38.000 0.045 0.000 1.251 61 I HN 0.230 nan 8.210 nan 0.000 0.426 62 G N 6.259 115.128 108.800 0.115 0.000 2.428 62 G HA2 0.499 4.459 3.960 -0.000 0.000 0.320 62 G HA3 0.499 4.459 3.960 -0.000 0.000 0.320 62 G C -1.032 173.967 174.900 0.165 0.000 1.098 62 G CA -0.299 44.872 45.100 0.119 0.000 0.984 62 G HN 0.387 nan 8.290 nan 0.000 0.444 63 L N 3.943 125.195 121.223 0.049 0.000 2.272 63 L HA 0.521 4.861 4.340 -0.000 0.000 0.284 63 L C -1.073 175.817 176.870 0.033 0.000 1.045 63 L CA -1.397 53.502 54.840 0.099 0.000 0.842 63 L CB -0.158 41.940 42.059 0.065 0.000 1.224 63 L HN 0.436 nan 8.230 nan 0.000 0.430 64 Y N 5.498 125.840 120.300 0.071 0.000 2.335 64 Y HA 0.467 5.017 4.550 -0.000 0.000 0.331 64 Y C 0.252 176.187 175.900 0.059 0.000 1.094 64 Y CA -0.183 57.958 58.100 0.069 0.000 1.253 64 Y CB 0.734 39.237 38.460 0.070 0.000 1.203 64 Y HN 0.413 nan 8.280 nan 0.000 0.508 65 I N 3.744 124.402 120.570 0.147 0.000 2.406 65 I HA 0.284 4.454 4.170 -0.000 0.000 0.290 65 I C -0.520 175.656 176.117 0.098 0.000 0.999 65 I CA -0.728 60.635 61.300 0.105 0.000 1.124 65 I CB 1.587 39.623 38.000 0.061 0.000 1.289 65 I HN 0.527 nan 8.210 nan 0.000 0.441 66 N N 4.465 123.218 118.700 0.089 0.000 2.690 66 N HA 0.333 5.073 4.740 -0.000 0.000 0.255 66 N C -1.630 173.913 175.510 0.056 0.000 1.195 66 N CA -0.106 52.988 53.050 0.074 0.000 0.790 66 N CB 1.382 39.919 38.487 0.084 0.000 1.216 66 N HN 0.599 nan 8.380 nan 0.000 0.528 67 S N 2.382 118.109 115.700 0.045 0.000 2.541 67 S HA 0.669 5.139 4.470 -0.000 0.000 0.271 67 S C -2.443 172.171 174.600 0.023 0.000 1.133 67 S CA -1.228 56.993 58.200 0.035 0.000 0.876 67 S CB 1.625 64.848 63.200 0.038 0.000 1.105 67 S HN 0.247 nan 8.310 nan 0.000 0.470 68 P HA 0.324 nan 4.420 nan 0.000 0.251 68 P C 0.714 178.012 177.300 -0.004 0.000 1.223 68 P CA 0.830 63.937 63.100 0.012 0.000 0.796 68 P CB -0.021 31.696 31.700 0.028 0.000 1.068 69 G N -1.641 107.165 108.800 0.009 0.000 2.428 69 G HA2 0.351 4.311 3.960 -0.000 0.000 0.202 69 G HA3 0.351 4.311 3.960 -0.000 0.000 0.202 69 G C -0.285 174.633 174.900 0.029 0.000 1.247 69 G CA -0.439 44.671 45.100 0.016 0.000 1.020 69 G HN 0.547 nan 8.290 nan 0.000 0.529 70 G N -2.828 105.992 108.800 0.033 0.000 2.351 70 G HA2 0.547 4.507 3.960 -0.000 0.000 0.279 70 G HA3 0.547 4.507 3.960 -0.000 0.000 0.279 70 G C -0.471 174.434 174.900 0.010 0.000 1.297 70 G CA 0.558 45.672 45.100 0.024 0.000 0.886 70 G HN 1.882 nan 8.290 nan 0.000 0.493 71 V N 1.756 121.672 119.914 0.004 0.000 2.557 71 V HA 0.060 4.180 4.120 -0.000 0.000 0.301 71 V C 2.008 178.089 176.094 -0.022 0.000 1.026 71 V CA 0.685 62.980 62.300 -0.008 0.000 1.137 71 V CB 0.322 32.143 31.823 -0.004 0.000 0.917 71 V HN 0.596 nan 8.190 nan 0.000 0.484 72 I N 4.029 124.571 120.570 -0.046 0.000 2.163 72 I HA -0.233 3.937 4.170 -0.000 0.000 0.243 72 I C 2.648 178.731 176.117 -0.057 0.000 1.085 72 I CA 1.981 63.229 61.300 -0.086 0.000 1.347 72 I CB -0.532 37.400 38.000 -0.114 0.000 1.044 72 I HN 0.936 nan 8.210 nan 0.000 0.408 73 T N -1.865 112.669 114.554 -0.032 0.000 2.759 73 T HA -0.151 4.199 4.350 -0.000 0.000 0.269 73 T C 1.960 176.666 174.700 0.010 0.000 1.042 73 T CA 1.667 63.761 62.100 -0.010 0.000 1.140 73 T CB -0.585 68.277 68.868 -0.010 0.000 0.864 73 T HN 0.245 nan 8.240 nan 0.000 0.455 74 S N 1.713 117.418 115.700 0.009 0.000 2.348 74 S HA 0.041 4.511 4.470 -0.000 0.000 0.221 74 S C 2.493 177.123 174.600 0.051 0.000 1.033 74 S CA 1.153 59.367 58.200 0.024 0.000 1.010 74 S CB -1.243 61.968 63.200 0.019 0.000 0.891 74 S HN 0.767 nan 8.310 nan 0.000 0.442 75 G N 1.710 110.540 108.800 0.050 0.000 2.422 75 G HA2 -0.129 3.831 3.960 -0.000 0.000 0.218 75 G HA3 -0.129 3.831 3.960 -0.000 0.000 0.218 75 G C 1.315 176.328 174.900 0.188 0.000 1.146 75 G CA 0.571 45.733 45.100 0.104 0.000 0.769 75 G HN 0.429 nan 8.290 nan 0.000 0.547 76 L N 1.568 122.877 121.223 0.143 0.000 2.191 76 L HA -0.107 4.233 4.340 -0.000 0.000 0.212 76 L C 3.263 180.240 176.870 0.178 0.000 1.103 76 L CA 1.419 56.408 54.840 0.249 0.000 0.769 76 L CB -0.366 41.780 42.059 0.144 0.000 0.908 76 L HN 0.464 nan 8.230 nan 0.000 0.438 77 S N -0.169 115.589 115.700 0.096 0.000 2.406 77 S HA -0.093 4.377 4.470 -0.000 0.000 0.228 77 S C 1.865 176.504 174.600 0.065 0.000 1.020 77 S CA 0.626 58.852 58.200 0.043 0.000 0.965 77 S CB -0.418 62.795 63.200 0.022 0.000 0.798 77 S HN 0.373 nan 8.310 nan 0.000 0.488 78 I N 0.344 120.985 120.570 0.119 0.000 2.286 78 I HA -0.078 4.092 4.170 -0.000 0.000 0.245 78 I C 2.589 178.812 176.117 0.177 0.000 1.104 78 I CA 1.510 62.889 61.300 0.132 0.000 1.397 78 I CB -0.543 37.540 38.000 0.139 0.000 1.072 78 I HN 0.323 nan 8.210 nan 0.000 0.417 79 Y N 2.188 122.554 120.300 0.109 0.000 2.128 79 Y HA -0.298 4.252 4.550 -0.000 0.000 0.284 79 Y C 2.054 178.002 175.900 0.079 0.000 1.154 79 Y CA 1.609 59.772 58.100 0.105 0.000 1.149 79 Y CB -0.674 37.912 38.460 0.211 0.000 0.976 79 Y HN 0.174 nan 8.280 nan 0.000 0.505 80 D N -0.621 119.612 120.400 -0.278 0.000 2.144 80 D HA -0.120 4.520 4.640 -0.000 0.000 0.200 80 D C 2.130 178.367 176.300 -0.106 0.000 0.978 80 D CA 1.882 55.666 54.000 -0.360 0.000 0.833 80 D CB -0.358 40.280 40.800 -0.271 0.000 0.961 80 D HN 0.404 nan 8.370 nan 0.000 0.470 81 T N 0.683 115.233 114.554 -0.007 0.000 2.788 81 T HA -0.102 4.248 4.350 -0.000 0.000 0.268 81 T C 2.067 176.844 174.700 0.129 0.000 1.044 81 T CA 0.838 63.004 62.100 0.110 0.000 1.139 81 T CB -0.130 68.799 68.868 0.102 0.000 0.867 81 T HN 0.154 nan 8.240 nan 0.000 0.454 82 M N 1.171 120.822 119.600 0.085 0.000 2.267 82 M HA -0.061 4.419 4.480 -0.000 0.000 0.263 82 M C 1.629 177.965 176.300 0.059 0.000 1.063 82 M CA 1.107 56.456 55.300 0.080 0.000 1.090 82 M CB -0.209 32.454 32.600 0.105 0.000 1.392 82 M HN 0.098 nan 8.290 nan 0.000 0.422 83 N N -0.995 117.726 118.700 0.036 0.000 2.325 83 N HA 0.031 4.771 4.740 -0.000 0.000 0.182 83 N C 1.227 176.790 175.510 0.088 0.000 1.088 83 N CA 0.436 53.501 53.050 0.026 0.000 0.879 83 N CB 0.075 38.535 38.487 -0.046 0.000 0.983 83 N HN 0.214 nan 8.380 nan 0.000 0.471 84 F N 2.719 122.631 119.950 -0.063 0.000 2.128 84 F HA 0.148 4.675 4.527 -0.000 0.000 0.295 84 F C 1.119 176.901 175.800 -0.029 0.000 1.100 84 F CA 0.189 58.161 58.000 -0.047 0.000 1.260 84 F CB -0.328 38.646 39.000 -0.043 0.000 1.009 84 F HN -0.159 nan 8.300 nan 0.000 0.476 85 I N -1.091 119.437 120.570 -0.069 0.000 3.079 85 I HA 0.186 4.356 4.170 -0.000 0.000 0.295 85 I C 1.438 177.485 176.117 -0.116 0.000 1.094 85 I CA -0.622 60.577 61.300 -0.168 0.000 1.295 85 I CB 0.582 38.541 38.000 -0.069 0.000 1.443 85 I HN -0.016 nan 8.210 nan 0.000 0.607 86 R N 0.728 121.157 120.500 -0.117 0.000 2.080 86 R HA 0.191 4.531 4.340 -0.000 0.000 0.222 86 R C -1.550 174.719 176.300 -0.051 0.000 1.107 86 R CA 0.083 56.134 56.100 -0.082 0.000 0.980 86 R CB -1.608 28.641 30.300 -0.085 0.000 0.879 86 R HN 0.526 nan 8.270 nan 0.000 0.439 87 P HA -0.058 nan 4.420 nan 0.000 0.266 87 P C -1.017 176.274 177.300 -0.014 0.000 1.193 87 P CA 0.509 63.592 63.100 -0.028 0.000 0.770 87 P CB 0.347 32.030 31.700 -0.028 0.000 0.836 88 D N 1.316 121.712 120.400 -0.007 0.000 2.336 88 D HA 0.115 4.755 4.640 -0.000 0.000 0.249 88 D C -0.392 175.913 176.300 0.007 0.000 1.213 88 D CA 0.129 54.127 54.000 -0.002 0.000 0.870 88 D CB 0.221 41.021 40.800 -0.000 0.000 1.076 88 D HN -0.068 nan 8.370 nan 0.000 0.483 89 V N 2.852 122.771 119.914 0.009 0.000 2.372 89 V HA 0.119 4.239 4.120 -0.000 0.000 0.261 89 V C 0.747 176.842 176.094 0.002 0.000 1.055 89 V CA -0.425 61.886 62.300 0.018 0.000 0.930 89 V CB 0.939 32.780 31.823 0.031 0.000 1.031 89 V HN 0.426 nan 8.190 nan 0.000 0.479 90 S N 4.383 120.089 115.700 0.010 0.000 2.562 90 S HA 0.536 5.006 4.470 -0.000 0.000 0.275 90 S C 0.305 174.886 174.600 -0.032 0.000 1.281 90 S CA -0.404 57.794 58.200 -0.005 0.000 1.045 90 S CB 0.845 64.095 63.200 0.083 0.000 0.962 90 S HN 0.945 nan 8.310 nan 0.000 0.503 91 T N 2.372 116.883 114.554 -0.071 0.000 2.797 91 T HA 0.709 5.059 4.350 -0.000 0.000 0.279 91 T C -0.746 173.906 174.700 -0.080 0.000 0.991 91 T CA -0.724 61.326 62.100 -0.082 0.000 0.979 91 T CB 0.620 69.443 68.868 -0.074 0.000 0.943 91 T HN 0.341 nan 8.240 nan 0.000 0.444 92 I N 2.710 123.176 120.570 -0.173 0.000 2.439 92 I HA 0.360 4.530 4.170 -0.000 0.000 0.285 92 I C 0.046 176.122 176.117 -0.067 0.000 1.021 92 I CA -0.750 60.448 61.300 -0.169 0.000 1.091 92 I CB 1.555 39.209 38.000 -0.577 0.000 1.242 92 I HN 0.904 nan 8.210 nan 0.000 0.439 93 C N 8.830 128.137 119.300 0.013 0.000 2.325 93 C HA 0.788 5.248 4.460 -0.000 0.000 0.347 93 C C 0.177 175.215 174.990 0.081 0.000 1.263 93 C CA -0.521 58.524 59.018 0.046 0.000 1.806 93 C CB -1.386 26.369 27.740 0.026 0.000 2.405 93 C HN 0.718 nan 8.230 nan 0.000 0.537 94 I N 5.119 125.757 120.570 0.113 0.000 2.545 94 I HA 0.808 4.978 4.170 -0.000 0.000 0.292 94 I C 0.628 176.801 176.117 0.095 0.000 1.040 94 I CA 0.212 61.584 61.300 0.120 0.000 1.068 94 I CB 1.683 39.782 38.000 0.165 0.000 1.251 94 I HN 0.937 nan 8.210 nan 0.000 0.424 95 G N 5.115 113.965 108.800 0.083 0.000 4.886 95 G HA2 -0.270 3.690 3.960 -0.000 0.000 0.305 95 G HA3 -0.270 3.690 3.960 -0.000 0.000 0.305 95 G C -0.076 174.861 174.900 0.061 0.000 1.483 95 G CA 0.705 45.846 45.100 0.069 0.000 1.029 95 G HN 1.244 nan 8.290 nan 0.000 0.746 96 Q N -0.782 119.051 119.800 0.056 0.000 2.534 96 Q HA 0.726 5.066 4.340 -0.000 0.000 0.290 96 Q C -1.097 174.922 176.000 0.032 0.000 0.991 96 Q CA -0.403 55.426 55.803 0.044 0.000 0.783 96 Q CB 1.911 30.680 28.738 0.050 0.000 1.470 96 Q HN 2.073 nan 8.270 nan 0.000 0.406 97 A N 0.748 123.574 122.820 0.010 0.000 2.651 97 A HA 0.799 5.119 4.320 -0.000 0.000 0.290 97 A C -1.226 176.333 177.584 -0.042 0.000 1.185 97 A CA 0.029 52.065 52.037 -0.003 0.000 0.746 97 A CB 0.979 19.977 19.000 -0.003 0.000 1.213 97 A HN 0.914 nan 8.150 nan 0.000 0.429 98 A N 1.761 124.547 122.820 -0.057 0.000 2.365 98 A HA 0.998 5.318 4.320 -0.000 0.000 0.318 98 A C 0.812 178.300 177.584 -0.159 0.000 1.091 98 A CA 0.344 52.294 52.037 -0.145 0.000 0.763 98 A CB 0.790 19.695 19.000 -0.159 0.000 1.248 98 A HN 2.814 nan 8.150 nan 0.000 0.442 99 A N 1.033 123.694 122.820 -0.265 0.000 5.382 99 A HA -0.319 4.001 4.320 -0.000 0.000 0.307 99 A C 1.611 179.192 177.584 -0.005 0.000 1.937 99 A CA 2.483 54.400 52.037 -0.200 0.000 0.715 99 A CB -1.796 17.069 19.000 -0.225 0.000 1.293 99 A HN 2.101 nan 8.150 nan 0.000 0.374 100 M N 0.775 120.388 119.600 0.022 0.000 2.346 100 M HA 0.016 4.496 4.480 -0.000 0.000 0.263 100 M C 1.816 178.190 176.300 0.123 0.000 1.064 100 M CA 2.783 58.112 55.300 0.049 0.000 1.083 100 M CB -1.133 31.465 32.600 -0.002 0.000 1.399 100 M HN 1.071 nan 8.290 nan 0.000 0.435 101 G N -1.037 107.799 108.800 0.060 0.000 2.404 101 G HA2 -0.070 3.890 3.960 -0.000 0.000 0.215 101 G HA3 -0.070 3.890 3.960 -0.000 0.000 0.215 101 G C 1.537 176.469 174.900 0.053 0.000 1.174 101 G CA 0.791 45.924 45.100 0.056 0.000 0.780 101 G HN 0.635 nan 8.290 nan 0.000 0.537 102 A N 0.282 123.120 122.820 0.030 0.000 1.930 102 A HA 0.103 4.423 4.320 -0.000 0.000 0.217 102 A C 2.119 179.729 177.584 0.043 0.000 1.175 102 A CA 1.431 53.474 52.037 0.010 0.000 0.627 102 A CB -0.520 18.462 19.000 -0.030 0.000 0.815 102 A HN 0.375 nan 8.150 nan 0.000 0.443 103 F N 0.818 120.731 119.950 -0.062 0.000 2.069 103 F HA -0.202 4.325 4.527 -0.000 0.000 0.298 103 F C 1.912 177.650 175.800 -0.103 0.000 1.113 103 F CA 2.055 60.003 58.000 -0.085 0.000 1.214 103 F CB -0.326 38.624 39.000 -0.082 0.000 0.978 103 F HN 0.149 nan 8.300 nan 0.000 0.474 104 L N -0.405 120.863 121.223 0.075 0.000 2.131 104 L HA -0.191 4.149 4.340 -0.000 0.000 0.210 104 L C 2.390 179.213 176.870 -0.078 0.000 1.092 104 L CA 0.738 55.570 54.840 -0.013 0.000 0.759 104 L CB -0.829 41.295 42.059 0.109 0.000 0.903 104 L HN 0.306 nan 8.230 nan 0.000 0.435 105 L N 0.307 121.496 121.223 -0.056 0.000 2.012 105 L HA -0.218 4.122 4.340 -0.000 0.000 0.210 105 L C 2.692 179.492 176.870 -0.118 0.000 1.073 105 L CA 2.305 57.105 54.840 -0.067 0.000 0.748 105 L CB -0.592 41.441 42.059 -0.043 0.000 0.891 105 L HN 0.349 nan 8.230 nan 0.000 0.431 106 S N -2.806 112.800 115.700 -0.156 0.000 2.607 106 S HA -0.100 4.370 4.470 -0.000 0.000 0.224 106 S C 1.722 176.175 174.600 -0.244 0.000 0.969 106 S CA 0.594 58.684 58.200 -0.183 0.000 0.927 106 S CB -1.322 61.778 63.200 -0.166 0.000 0.772 106 S HN 0.525 nan 8.310 nan 0.000 0.533 107 C N 1.771 120.900 119.300 -0.284 0.000 2.697 107 C HA 0.434 4.894 4.460 -0.000 0.000 0.267 107 C C 1.848 176.781 174.990 -0.094 0.000 1.278 107 C CA -0.704 58.162 59.018 -0.253 0.000 1.708 107 C CB -1.617 25.918 27.740 -0.342 0.000 1.860 107 C HN 0.732 nan 8.230 nan 0.000 0.589 108 G N 0.554 109.291 108.800 -0.104 0.000 2.699 108 G HA2 0.420 4.380 3.960 -0.000 0.000 0.246 108 G HA3 0.420 4.380 3.960 -0.000 0.000 0.246 108 G C 0.220 175.069 174.900 -0.085 0.000 1.219 108 G CA 0.235 45.287 45.100 -0.080 0.000 0.866 108 G HN 0.635 nan 8.290 nan 0.000 0.572 109 A N 0.266 123.043 122.820 -0.073 0.000 2.567 109 A HA 0.264 4.584 4.320 -0.000 0.000 0.240 109 A C 1.005 178.525 177.584 -0.106 0.000 1.053 109 A CA 0.088 52.085 52.037 -0.068 0.000 0.755 109 A CB 0.031 19.003 19.000 -0.048 0.000 0.978 109 A HN 0.775 nan 8.150 nan 0.000 0.507 110 K N 1.986 122.336 120.400 -0.082 0.000 2.504 110 K HA 0.141 4.461 4.320 -0.000 0.000 0.278 110 K C 1.229 177.764 176.600 -0.110 0.000 1.025 110 K CA 1.226 57.459 56.287 -0.091 0.000 1.093 110 K CB -0.360 32.104 32.500 -0.059 0.000 0.873 110 K HN 1.795 nan 8.250 nan 0.000 0.483 111 G N 3.765 112.477 108.800 -0.147 0.000 2.184 111 G HA2 -0.294 3.666 3.960 -0.000 0.000 0.264 111 G HA3 -0.294 3.666 3.960 -0.000 0.000 0.264 111 G C 0.214 174.943 174.900 -0.286 0.000 0.975 111 G CA 0.726 45.728 45.100 -0.162 0.000 0.642 111 G HN 0.703 nan 8.290 nan 0.000 0.536 112 K N -0.185 119.987 120.400 -0.380 0.000 2.792 112 K HA 0.233 4.553 4.320 -0.000 0.000 0.207 112 K C 0.422 176.528 176.600 -0.824 0.000 1.103 112 K CA -0.424 55.501 56.287 -0.604 0.000 1.048 112 K CB 0.758 33.150 32.500 -0.181 0.000 0.777 112 K HN 0.235 nan 8.250 nan 0.000 0.468 113 R N 0.923 120.939 120.500 -0.806 0.000 2.215 113 R HA 0.344 4.684 4.340 -0.000 0.000 0.337 113 R C -0.797 175.142 176.300 -0.601 0.000 1.010 113 R CA -0.327 55.455 56.100 -0.529 0.000 0.871 113 R CB 0.409 30.533 30.300 -0.292 0.000 1.134 113 R HN -0.066 nan 8.270 nan 0.000 0.477 114 F N -0.085 119.816 119.950 -0.081 0.000 2.585 114 F HA 0.636 5.163 4.527 -0.000 0.000 0.350 114 F C 0.654 176.411 175.800 -0.071 0.000 1.074 114 F CA -0.975 56.980 58.000 -0.074 0.000 1.032 114 F CB 1.839 40.787 39.000 -0.087 0.000 1.330 114 F HN 0.251 nan 8.300 nan 0.000 0.495 115 S N 0.196 116.004 115.700 0.179 0.000 2.542 115 S HA 0.569 5.039 4.470 -0.000 0.000 0.276 115 S C -1.441 173.192 174.600 0.055 0.000 1.148 115 S CA -0.757 57.490 58.200 0.079 0.000 0.886 115 S CB 0.654 63.877 63.200 0.039 0.000 1.109 115 S HN 0.574 nan 8.310 nan 0.000 0.458 116 L N 4.966 126.214 121.223 0.043 0.000 2.436 116 L HA 0.383 4.723 4.340 -0.000 0.000 0.265 116 L C -0.931 175.916 176.870 -0.038 0.000 1.168 116 L CA -1.966 52.886 54.840 0.019 0.000 0.815 116 L CB 0.690 42.783 42.059 0.056 0.000 1.109 116 L HN 0.611 nan 8.230 nan 0.000 0.462 117 P HA -0.229 nan 4.420 nan 0.000 0.218 117 P C 0.682 177.715 177.300 -0.446 0.000 1.150 117 P CA 1.749 64.656 63.100 -0.322 0.000 0.841 117 P CB 0.060 31.484 31.700 -0.459 0.000 0.784 118 H N -1.608 117.472 119.070 0.018 0.000 2.528 118 H HA 0.332 4.888 4.556 -0.000 0.000 0.282 118 H C 0.525 175.862 175.328 0.014 0.000 1.097 118 H CA -0.232 55.824 56.048 0.012 0.000 1.121 118 H CB 0.247 30.015 29.762 0.010 0.000 1.590 118 H HN 0.105 nan 8.280 nan 0.000 0.553 119 S N 1.736 117.482 115.700 0.077 0.000 2.603 119 S HA 0.309 4.779 4.470 -0.000 0.000 0.268 119 S C 0.868 175.493 174.600 0.042 0.000 1.317 119 S CA -0.650 57.587 58.200 0.062 0.000 1.012 119 S CB 1.230 64.458 63.200 0.046 0.000 0.926 119 S HN 0.557 nan 8.310 nan 0.000 0.539 120 R N 0.264 120.789 120.500 0.042 0.000 2.534 120 R HA 0.706 5.046 4.340 -0.000 0.000 0.301 120 R C -1.640 174.668 176.300 0.014 0.000 0.961 120 R CA -0.671 55.451 56.100 0.037 0.000 0.871 120 R CB 0.473 30.819 30.300 0.077 0.000 1.170 120 R HN 0.339 nan 8.270 nan 0.000 0.446 121 I N 3.295 123.841 120.570 -0.039 0.000 2.525 121 I HA 0.509 4.679 4.170 -0.000 0.000 0.301 121 I C -0.168 175.834 176.117 -0.190 0.000 0.992 121 I CA -0.885 60.357 61.300 -0.097 0.000 1.162 121 I CB 1.930 39.862 38.000 -0.112 0.000 1.332 121 I HN 0.668 nan 8.210 nan 0.000 0.458 122 M N 7.225 126.676 119.600 -0.249 0.000 2.322 122 M HA 0.553 5.033 4.480 -0.000 0.000 0.285 122 M C -1.932 174.165 176.300 -0.338 0.000 1.119 122 M CA -0.521 54.521 55.300 -0.431 0.000 0.953 122 M CB 2.114 34.284 32.600 -0.717 0.000 1.701 122 M HN 0.580 nan 8.290 nan 0.000 0.479 123 I N 2.355 122.772 120.570 -0.256 0.000 2.608 123 I HA 0.778 4.948 4.170 -0.000 0.000 0.295 123 I C -1.144 174.976 176.117 0.006 0.000 1.049 123 I CA -0.518 60.723 61.300 -0.098 0.000 1.063 123 I CB 2.428 40.448 38.000 0.032 0.000 1.248 123 I HN 0.895 nan 8.210 nan 0.000 0.424 124 H N 2.480 121.533 119.070 -0.028 0.000 3.014 124 H HA 0.416 4.972 4.556 -0.000 0.000 0.337 124 H C -1.572 173.744 175.328 -0.021 0.000 1.320 124 H CA -1.222 54.812 56.048 -0.024 0.000 1.128 124 H CB 1.343 31.076 29.762 -0.048 0.000 1.862 124 H HN 0.799 nan 8.280 nan 0.000 0.536 125 Q N 0.417 120.225 119.800 0.013 0.000 2.584 125 Q HA 0.389 4.729 4.340 -0.000 0.000 0.218 125 Q C -2.493 173.383 176.000 -0.207 0.000 1.079 125 Q CA -1.721 54.041 55.803 -0.070 0.000 1.008 125 Q CB -0.088 28.610 28.738 -0.067 0.000 1.267 125 Q HN 0.350 nan 8.270 nan 0.000 0.586 126 P HA 0.108 nan 4.420 nan 0.000 0.272 126 P C -1.064 176.128 177.300 -0.180 0.000 1.223 126 P CA 0.053 63.063 63.100 -0.150 0.000 0.784 126 P CB 0.495 32.137 31.700 -0.097 0.000 0.923 127 L N 1.105 122.233 121.223 -0.157 0.000 2.341 127 L HA 0.889 5.229 4.340 -0.000 0.000 0.267 127 L C 0.707 177.533 176.870 -0.073 0.000 1.009 127 L CA -0.288 54.477 54.840 -0.125 0.000 0.819 127 L CB 2.238 44.221 42.059 -0.127 0.000 1.323 127 L HN 0.592 nan 8.230 nan 0.000 0.425 128 G N 0.170 108.938 108.800 -0.055 0.000 2.427 128 G HA2 0.617 4.577 3.960 -0.000 0.000 0.306 128 G HA3 0.617 4.577 3.960 -0.000 0.000 0.306 128 G C -1.610 173.272 174.900 -0.029 0.000 1.280 128 G CA 0.040 45.117 45.100 -0.038 0.000 0.837 128 G HN 0.883 nan 8.290 nan 0.000 0.482 129 G N -1.641 107.145 108.800 -0.023 0.000 2.698 129 G HA2 0.906 4.866 3.960 -0.000 0.000 0.293 129 G HA3 0.906 4.866 3.960 -0.000 0.000 0.293 129 G C -1.105 173.786 174.900 -0.016 0.000 1.437 129 G CA 0.522 45.611 45.100 -0.018 0.000 0.852 129 G HN 1.902 nan 8.290 nan 0.000 0.499 130 A N 0.430 123.242 122.820 -0.014 0.000 2.515 130 A HA 0.913 5.233 4.320 -0.000 0.000 0.298 130 A C -0.797 176.781 177.584 -0.010 0.000 1.059 130 A CA -0.542 51.488 52.037 -0.012 0.000 0.698 130 A CB 2.149 21.142 19.000 -0.013 0.000 1.289 130 A HN 0.649 nan 8.150 nan 0.000 0.404 131 Q N 0.008 119.802 119.800 -0.008 0.000 2.340 131 Q HA 0.603 4.943 4.340 -0.000 0.000 0.276 131 Q C -0.063 175.933 176.000 -0.006 0.000 1.048 131 Q CA 0.079 55.877 55.803 -0.007 0.000 0.832 131 Q CB 2.696 31.430 28.738 -0.006 0.000 1.373 131 Q HN 2.125 nan 8.270 nan 0.000 0.409 132 G N 1.261 110.057 108.800 -0.006 0.000 2.255 132 G HA2 -0.136 3.824 3.960 -0.000 0.000 0.216 132 G HA3 -0.136 3.824 3.960 -0.000 0.000 0.216 132 G C -1.254 173.643 174.900 -0.005 0.000 1.307 132 G CA -0.915 44.182 45.100 -0.005 0.000 1.162 132 G HN 0.483 nan 8.290 nan 0.000 0.494 133 Q N 0.186 119.983 119.800 -0.005 0.000 2.394 133 Q HA 0.509 4.849 4.340 -0.000 0.000 0.248 133 Q C 1.736 177.733 176.000 -0.005 0.000 0.992 133 Q CA 0.096 55.896 55.803 -0.005 0.000 0.888 133 Q CB 1.375 30.111 28.738 -0.004 0.000 1.257 133 Q HN 1.143 nan 8.270 nan 0.000 0.462 134 A N 1.869 124.686 122.820 -0.005 0.000 1.958 134 A HA -0.244 4.076 4.320 -0.000 0.000 0.221 134 A C 2.116 179.697 177.584 -0.006 0.000 1.178 134 A CA 2.293 54.327 52.037 -0.005 0.000 0.642 134 A CB -0.550 18.447 19.000 -0.005 0.000 0.816 134 A HN 0.742 nan 8.150 nan 0.000 0.453 135 S N 0.238 115.935 115.700 -0.005 0.000 2.359 135 S HA -0.166 4.304 4.470 -0.000 0.000 0.224 135 S C 1.616 176.213 174.600 -0.006 0.000 1.035 135 S CA 1.449 59.645 58.200 -0.005 0.000 1.018 135 S CB -0.479 62.718 63.200 -0.005 0.000 0.876 135 S HN 0.666 nan 8.310 nan 0.000 0.448 136 D N 1.349 121.745 120.400 -0.006 0.000 2.144 136 D HA -0.020 4.620 4.640 -0.000 0.000 0.199 136 D C 1.849 178.144 176.300 -0.008 0.000 0.984 136 D CA 0.808 54.804 54.000 -0.007 0.000 0.834 136 D CB -0.358 40.438 40.800 -0.006 0.000 0.955 136 D HN 0.373 nan 8.370 nan 0.000 0.465 137 I N 0.961 121.527 120.570 -0.008 0.000 2.315 137 I HA -0.205 3.965 4.170 -0.000 0.000 0.248 137 I C 2.515 178.626 176.117 -0.010 0.000 1.117 137 I CA 0.908 62.203 61.300 -0.009 0.000 1.404 137 I CB -0.157 37.837 38.000 -0.009 0.000 1.071 137 I HN -0.001 nan 8.210 nan 0.000 0.419 138 E N 1.698 121.892 120.200 -0.009 0.000 2.047 138 E HA -0.201 4.149 4.350 -0.000 0.000 0.191 138 E C 2.359 178.954 176.600 -0.009 0.000 0.987 138 E CA 1.153 57.548 56.400 -0.009 0.000 0.799 138 E CB 0.026 29.721 29.700 -0.007 0.000 0.752 138 E HN 0.416 nan 8.360 nan 0.000 0.449 139 I N 0.908 121.473 120.570 -0.009 0.000 2.127 139 I HA -0.318 3.852 4.170 -0.000 0.000 0.241 139 I C 2.471 178.582 176.117 -0.011 0.000 1.075 139 I CA 1.211 62.505 61.300 -0.009 0.000 1.334 139 I CB -0.237 37.758 38.000 -0.008 0.000 1.040 139 I HN 0.230 nan 8.210 nan 0.000 0.405 140 I N -0.148 120.415 120.570 -0.011 0.000 2.208 140 I HA -0.345 3.825 4.170 -0.000 0.000 0.245 140 I C 2.793 178.900 176.117 -0.016 0.000 1.097 140 I CA 1.594 62.885 61.300 -0.014 0.000 1.363 140 I CB -0.374 37.618 38.000 -0.014 0.000 1.051 140 I HN 0.248 nan 8.210 nan 0.000 0.413 141 S N 1.082 116.773 115.700 -0.015 0.000 2.370 141 S HA -0.208 4.262 4.470 -0.000 0.000 0.226 141 S C 1.895 176.485 174.600 -0.017 0.000 1.033 141 S CA 1.839 60.028 58.200 -0.017 0.000 1.011 141 S CB -0.319 62.872 63.200 -0.015 0.000 0.852 141 S HN 0.411 nan 8.310 nan 0.000 0.457 142 N N 1.202 119.894 118.700 -0.014 0.000 2.166 142 N HA -0.090 4.650 4.740 -0.000 0.000 0.186 142 N C 1.745 177.247 175.510 -0.013 0.000 1.019 142 N CA 1.413 54.456 53.050 -0.012 0.000 0.856 142 N CB -0.654 37.828 38.487 -0.009 0.000 0.993 142 N HN 0.564 nan 8.380 nan 0.000 0.426 143 E N 1.153 121.344 120.200 -0.014 0.000 2.106 143 E HA 0.015 4.365 4.350 -0.000 0.000 0.192 143 E C 1.893 178.480 176.600 -0.021 0.000 0.984 143 E CA 0.748 57.139 56.400 -0.016 0.000 0.806 143 E CB -0.247 29.444 29.700 -0.015 0.000 0.750 143 E HN 0.367 nan 8.360 nan 0.000 0.458 144 I N 0.059 120.614 120.570 -0.025 0.000 2.353 144 I HA -0.197 3.973 4.170 -0.000 0.000 0.248 144 I C 2.122 178.220 176.117 -0.032 0.000 1.119 144 I CA 0.652 61.932 61.300 -0.033 0.000 1.417 144 I CB -0.195 37.783 38.000 -0.036 0.000 1.078 144 I HN 0.131 nan 8.210 nan 0.000 0.421 145 L N 0.290 121.498 121.223 -0.025 0.000 2.201 145 L HA -0.156 4.184 4.340 -0.000 0.000 0.212 145 L C 2.738 179.598 176.870 -0.017 0.000 1.105 145 L CA 0.951 55.778 54.840 -0.022 0.000 0.775 145 L CB -0.531 41.518 42.059 -0.017 0.000 0.913 145 L HN 0.231 nan 8.230 nan 0.000 0.440 146 R N 0.684 121.175 120.500 -0.016 0.000 2.075 146 R HA -0.119 4.221 4.340 -0.000 0.000 0.232 146 R C 2.287 178.579 176.300 -0.013 0.000 1.126 146 R CA 1.216 57.310 56.100 -0.010 0.000 0.963 146 R CB -0.133 30.163 30.300 -0.008 0.000 0.858 146 R HN 0.326 nan 8.270 nan 0.000 0.435 147 L N 0.811 122.019 121.223 -0.025 0.000 2.141 147 L HA -0.147 4.193 4.340 -0.000 0.000 0.209 147 L C 2.696 179.536 176.870 -0.050 0.000 1.094 147 L CA 1.323 56.138 54.840 -0.042 0.000 0.763 147 L CB -0.436 41.588 42.059 -0.058 0.000 0.908 147 L HN 0.229 nan 8.230 nan 0.000 0.437 148 K N 0.593 120.970 120.400 -0.040 0.000 2.002 148 K HA -0.142 4.178 4.320 -0.000 0.000 0.209 148 K C 2.086 178.680 176.600 -0.011 0.000 1.048 148 K CA 1.556 57.822 56.287 -0.034 0.000 0.930 148 K CB -0.358 32.124 32.500 -0.031 0.000 0.714 148 K HN 0.267 nan 8.250 nan 0.000 0.438 149 G N 1.542 110.339 108.800 -0.004 0.000 2.408 149 G HA2 -0.232 3.728 3.960 -0.000 0.000 0.217 149 G HA3 -0.232 3.728 3.960 -0.000 0.000 0.217 149 G C 1.414 176.329 174.900 0.024 0.000 1.150 149 G CA 0.739 45.846 45.100 0.010 0.000 0.776 149 G HN 0.316 nan 8.290 nan 0.000 0.542 150 L N 0.348 121.583 121.223 0.019 0.000 2.042 150 L HA 0.076 4.416 4.340 -0.000 0.000 0.210 150 L C 2.745 179.659 176.870 0.073 0.000 1.076 150 L CA 1.756 56.621 54.840 0.043 0.000 0.749 150 L CB -0.381 41.697 42.059 0.030 0.000 0.893 150 L HN 0.238 nan 8.230 nan 0.000 0.432 151 M N -1.011 118.605 119.600 0.027 0.000 2.200 151 M HA -0.122 4.358 4.480 -0.000 0.000 0.265 151 M C 1.847 178.241 176.300 0.156 0.000 1.066 151 M CA 1.057 56.398 55.300 0.068 0.000 1.127 151 M CB -0.370 32.144 32.600 -0.142 0.000 1.379 151 M HN 0.308 nan 8.290 nan 0.000 0.420 152 N N 0.016 118.768 118.700 0.086 0.000 2.142 152 N HA -0.132 4.608 4.740 -0.000 0.000 0.186 152 N C 1.819 177.376 175.510 0.079 0.000 1.023 152 N CA 1.566 54.667 53.050 0.085 0.000 0.852 152 N CB -0.508 38.011 38.487 0.053 0.000 0.998 152 N HN 0.242 nan 8.380 nan 0.000 0.424 153 S N 0.720 116.462 115.700 0.070 0.000 2.370 153 S HA -0.022 4.448 4.470 -0.000 0.000 0.226 153 S C 1.975 176.611 174.600 0.060 0.000 1.033 153 S CA 0.759 58.993 58.200 0.057 0.000 1.011 153 S CB -0.217 63.017 63.200 0.056 0.000 0.852 153 S HN 0.244 nan 8.310 nan 0.000 0.457 154 I N 0.585 121.212 120.570 0.096 0.000 2.286 154 I HA -0.083 4.087 4.170 -0.000 0.000 0.245 154 I C 2.232 178.338 176.117 -0.018 0.000 1.104 154 I CA 0.547 61.877 61.300 0.050 0.000 1.397 154 I CB -0.336 37.717 38.000 0.088 0.000 1.072 154 I HN 0.294 nan 8.210 nan 0.000 0.417 155 L N 1.046 122.306 121.223 0.061 0.000 2.079 155 L HA -0.188 4.152 4.340 -0.000 0.000 0.210 155 L C 2.632 179.512 176.870 0.016 0.000 1.081 155 L CA 2.105 56.970 54.840 0.040 0.000 0.752 155 L CB -1.101 41.047 42.059 0.148 0.000 0.896 155 L HN 0.210 nan 8.230 nan 0.000 0.433 156 A N -1.714 121.119 122.820 0.022 0.000 1.929 156 A HA -0.206 4.114 4.320 -0.000 0.000 0.216 156 A C 2.181 179.745 177.584 -0.033 0.000 1.176 156 A CA 1.311 53.343 52.037 -0.009 0.000 0.628 156 A CB -0.353 18.648 19.000 0.001 0.000 0.816 156 A HN 0.547 nan 8.150 nan 0.000 0.444 157 Q N -0.393 119.392 119.800 -0.025 0.000 2.123 157 Q HA -0.109 4.231 4.340 -0.000 0.000 0.199 157 Q C 1.546 177.513 176.000 -0.055 0.000 0.966 157 Q CA 1.267 57.051 55.803 -0.032 0.000 0.845 157 Q CB -0.137 28.594 28.738 -0.013 0.000 0.907 157 Q HN 0.593 nan 8.270 nan 0.000 0.439 158 N N -0.062 118.590 118.700 -0.081 0.000 2.270 158 N HA -0.092 4.648 4.740 -0.000 0.000 0.181 158 N C 1.764 177.222 175.510 -0.087 0.000 1.016 158 N CA 1.514 54.501 53.050 -0.105 0.000 0.870 158 N CB -0.005 38.376 38.487 -0.176 0.000 0.979 158 N HN 0.225 nan 8.380 nan 0.000 0.431 159 S N -1.494 114.160 115.700 -0.076 0.000 2.483 159 S HA 0.264 4.734 4.470 -0.000 0.000 0.221 159 S C 1.491 176.020 174.600 -0.119 0.000 1.030 159 S CA 0.693 58.840 58.200 -0.090 0.000 0.925 159 S CB 0.397 63.540 63.200 -0.095 0.000 0.795 159 S HN 0.341 nan 8.310 nan 0.000 0.511 160 G N 0.785 109.523 108.800 -0.103 0.000 2.157 160 G HA2 -0.182 3.778 3.960 -0.000 0.000 0.239 160 G HA3 -0.182 3.778 3.960 -0.000 0.000 0.239 160 G C -0.096 174.730 174.900 -0.123 0.000 0.982 160 G CA 0.055 45.097 45.100 -0.097 0.000 0.650 160 G HN 0.524 nan 8.290 nan 0.000 0.527 161 Q N 0.664 120.365 119.800 -0.165 0.000 2.260 161 Q HA 0.564 4.904 4.340 -0.000 0.000 0.238 161 Q C 0.903 176.844 176.000 -0.099 0.000 0.948 161 Q CA 0.346 56.036 55.803 -0.190 0.000 0.895 161 Q CB 1.499 30.046 28.738 -0.319 0.000 1.218 161 Q HN 0.765 nan 8.270 nan 0.000 0.470 162 S N 0.164 115.820 115.700 -0.074 0.000 2.592 162 S HA 0.077 4.547 4.470 -0.000 0.000 0.271 162 S C 1.070 175.657 174.600 -0.021 0.000 1.326 162 S CA -0.646 57.530 58.200 -0.040 0.000 1.024 162 S CB 0.605 63.786 63.200 -0.031 0.000 0.921 162 S HN 0.604 nan 8.310 nan 0.000 0.527 163 L N 1.598 122.816 121.223 -0.009 0.000 2.081 163 L HA -0.114 4.226 4.340 -0.000 0.000 0.212 163 L C 2.477 179.351 176.870 0.007 0.000 1.080 163 L CA 2.419 57.262 54.840 0.005 0.000 0.754 163 L CB -1.149 40.914 42.059 0.006 0.000 0.893 163 L HN 1.039 nan 8.230 nan 0.000 0.433 164 E N -0.958 119.241 120.200 -0.001 0.000 2.017 164 E HA -0.332 4.018 4.350 -0.000 0.000 0.193 164 E C 2.174 178.774 176.600 -0.000 0.000 0.997 164 E CA 1.436 57.835 56.400 -0.002 0.000 0.804 164 E CB -0.214 29.482 29.700 -0.007 0.000 0.757 164 E HN 0.591 nan 8.360 nan 0.000 0.448 165 Q N 0.333 120.132 119.800 -0.003 0.000 2.197 165 Q HA -0.158 4.182 4.340 -0.000 0.000 0.207 165 Q C 1.977 178.005 176.000 0.047 0.000 0.984 165 Q CA 1.457 57.264 55.803 0.007 0.000 0.869 165 Q CB -0.131 28.599 28.738 -0.013 0.000 0.906 165 Q HN 0.393 nan 8.270 nan 0.000 0.426 166 I N -0.348 120.255 120.570 0.055 0.000 2.333 166 I HA -0.109 4.061 4.170 -0.000 0.000 0.246 166 I C 2.060 178.214 176.117 0.061 0.000 1.106 166 I CA 1.240 62.602 61.300 0.103 0.000 1.411 166 I CB -1.632 36.425 38.000 0.095 0.000 1.082 166 I HN 0.269 nan 8.210 nan 0.000 0.420 167 A N 0.748 123.587 122.820 0.031 0.000 1.972 167 A HA -0.235 4.085 4.320 -0.000 0.000 0.219 167 A C 2.441 180.021 177.584 -0.007 0.000 1.169 167 A CA 1.798 53.843 52.037 0.013 0.000 0.635 167 A CB -0.481 18.523 19.000 0.006 0.000 0.810 167 A HN 0.426 nan 8.150 nan 0.000 0.446 168 K N -0.591 119.798 120.400 -0.018 0.000 2.076 168 K HA -0.133 4.187 4.320 -0.000 0.000 0.204 168 K C 0.906 177.445 176.600 -0.102 0.000 1.051 168 K CA 1.437 57.694 56.287 -0.049 0.000 0.949 168 K CB -0.158 32.313 32.500 -0.048 0.000 0.726 168 K HN 0.283 nan 8.250 nan 0.000 0.443 169 D N 0.400 120.725 120.400 -0.125 0.000 2.269 169 D HA -0.084 4.556 4.640 -0.000 0.000 0.208 169 D C 1.434 177.621 176.300 -0.189 0.000 0.963 169 D CA 1.445 55.255 54.000 -0.318 0.000 0.864 169 D CB 0.215 40.806 40.800 -0.349 0.000 0.936 169 D HN 0.462 nan 8.370 nan 0.000 0.505 170 T N -2.531 112.005 114.554 -0.031 0.000 3.105 170 T HA 0.026 4.376 4.350 -0.000 0.000 0.253 170 T C 1.267 175.981 174.700 0.023 0.000 1.047 170 T CA -0.060 62.064 62.100 0.041 0.000 0.944 170 T CB 0.451 69.368 68.868 0.081 0.000 1.016 170 T HN -0.178 nan 8.240 nan 0.000 0.544 171 D N 1.634 122.025 120.400 -0.015 0.000 2.158 171 D HA -0.094 4.546 4.640 -0.000 0.000 0.197 171 D C 1.088 177.387 176.300 -0.001 0.000 0.995 171 D CA 1.184 55.174 54.000 -0.016 0.000 0.846 171 D CB 0.291 41.075 40.800 -0.027 0.000 0.941 171 D HN 0.423 nan 8.370 nan 0.000 0.456 172 R N -0.552 119.959 120.500 0.017 0.000 2.905 172 R HA 0.283 4.623 4.340 -0.000 0.000 0.260 172 R C -1.144 175.218 176.300 0.104 0.000 1.086 172 R CA -0.911 55.221 56.100 0.053 0.000 0.978 172 R CB 0.806 31.134 30.300 0.048 0.000 1.215 172 R HN -0.038 nan 8.270 nan 0.000 0.480 173 D N 1.240 121.721 120.400 0.134 0.000 2.493 173 D HA -0.015 4.625 4.640 -0.000 0.000 0.240 173 D C -0.911 175.471 176.300 0.136 0.000 1.142 173 D CA 0.962 55.016 54.000 0.090 0.000 0.872 173 D CB 0.174 41.037 40.800 0.105 0.000 1.173 173 D HN 0.134 nan 8.370 nan 0.000 0.467 174 F N 4.338 124.167 119.950 -0.203 0.000 2.532 174 F HA 0.276 4.803 4.527 -0.000 0.000 0.365 174 F C -1.456 174.197 175.800 -0.245 0.000 1.112 174 F CA -1.125 56.783 58.000 -0.153 0.000 1.082 174 F CB -0.095 38.813 39.000 -0.154 0.000 1.319 174 F HN 0.176 nan 8.300 nan 0.000 0.457 175 Y N 6.289 126.472 120.300 -0.195 0.000 2.304 175 Y HA 0.572 5.122 4.550 -0.000 0.000 0.328 175 Y C 0.531 176.146 175.900 -0.475 0.000 1.123 175 Y CA -0.321 57.606 58.100 -0.288 0.000 1.218 175 Y CB 1.225 39.607 38.460 -0.131 0.000 1.207 175 Y HN 0.583 nan 8.280 nan 0.000 0.495 176 M N 0.509 119.942 119.600 -0.279 0.000 2.520 176 M HA 0.663 5.143 4.480 -0.000 0.000 0.283 176 M C -0.848 175.371 176.300 -0.136 0.000 1.237 176 M CA -0.982 54.142 55.300 -0.294 0.000 0.885 176 M CB 2.128 34.420 32.600 -0.514 0.000 1.727 176 M HN 0.509 nan 8.290 nan 0.000 0.468 177 S N 1.342 116.987 115.700 -0.091 0.000 2.661 177 S HA 0.678 5.148 4.470 -0.000 0.000 0.265 177 S C 1.085 175.655 174.600 -0.050 0.000 1.225 177 S CA -0.130 58.044 58.200 -0.044 0.000 0.986 177 S CB 1.054 64.240 63.200 -0.023 0.000 1.008 177 S HN 0.968 nan 8.310 nan 0.000 0.565 178 A N 0.977 123.777 122.820 -0.033 0.000 1.898 178 A HA -0.034 4.286 4.320 -0.000 0.000 0.216 178 A C 2.163 179.734 177.584 -0.021 0.000 1.181 178 A CA 1.039 53.059 52.037 -0.028 0.000 0.620 178 A CB -0.747 18.235 19.000 -0.030 0.000 0.819 178 A HN 0.724 nan 8.150 nan 0.000 0.442 179 K N 0.404 120.791 120.400 -0.022 0.000 2.057 179 K HA -0.146 4.174 4.320 -0.000 0.000 0.207 179 K C 1.681 178.283 176.600 0.005 0.000 1.049 179 K CA 1.678 57.961 56.287 -0.007 0.000 0.931 179 K CB -0.516 31.980 32.500 -0.007 0.000 0.714 179 K HN 0.735 nan 8.250 nan 0.000 0.440 180 E N 0.598 120.793 120.200 -0.009 0.000 2.150 180 E HA -0.078 4.272 4.350 -0.000 0.000 0.193 180 E C 1.986 178.595 176.600 0.014 0.000 0.985 180 E CA 0.827 57.227 56.400 -0.001 0.000 0.814 180 E CB -0.084 29.584 29.700 -0.054 0.000 0.752 180 E HN 0.282 nan 8.360 nan 0.000 0.466 181 A N 1.943 124.750 122.820 -0.022 0.000 1.930 181 A HA -0.162 4.158 4.320 -0.000 0.000 0.217 181 A C 2.135 179.753 177.584 0.057 0.000 1.175 181 A CA 1.061 53.097 52.037 -0.001 0.000 0.627 181 A CB -0.201 18.775 19.000 -0.040 0.000 0.815 181 A HN -0.055 nan 8.150 nan 0.000 0.443 182 K N 0.512 120.930 120.400 0.031 0.000 2.025 182 K HA -0.141 4.179 4.320 -0.000 0.000 0.207 182 K C 1.685 178.311 176.600 0.043 0.000 1.049 182 K CA 1.954 58.256 56.287 0.025 0.000 0.933 182 K CB -0.367 32.143 32.500 0.016 0.000 0.714 182 K HN 0.654 nan 8.250 nan 0.000 0.438 183 E N -1.082 119.155 120.200 0.062 0.000 2.150 183 E HA -0.184 4.166 4.350 -0.000 0.000 0.193 183 E C 1.801 178.467 176.600 0.109 0.000 0.985 183 E CA 0.856 57.298 56.400 0.071 0.000 0.814 183 E CB -0.186 29.559 29.700 0.076 0.000 0.752 183 E HN 0.301 nan 8.360 nan 0.000 0.466 184 Y N 0.049 120.355 120.300 0.010 0.000 2.457 184 Y HA -0.015 4.535 4.550 -0.000 0.000 0.292 184 Y C 1.579 177.485 175.900 0.011 0.000 1.125 184 Y CA 1.424 59.542 58.100 0.031 0.000 1.254 184 Y CB 0.503 38.993 38.460 0.050 0.000 1.012 184 Y HN 0.105 nan 8.280 nan 0.000 0.555 185 G N -0.950 107.890 108.800 0.066 0.000 2.184 185 G HA2 -0.252 3.708 3.960 -0.000 0.000 0.206 185 G HA3 -0.252 3.708 3.960 -0.000 0.000 0.206 185 G C 0.989 175.894 174.900 0.009 0.000 0.995 185 G CA 0.286 45.377 45.100 -0.016 0.000 0.651 185 G HN 0.359 nan 8.290 nan 0.000 0.511 186 L N 0.536 121.809 121.223 0.085 0.000 2.141 186 L HA 0.265 4.605 4.340 -0.000 0.000 0.209 186 L C 1.797 178.647 176.870 -0.035 0.000 1.094 186 L CA 1.695 56.558 54.840 0.038 0.000 0.763 186 L CB -0.366 41.734 42.059 0.069 0.000 0.908 186 L HN 0.649 nan 8.230 nan 0.000 0.437 187 I N -6.095 114.454 120.570 -0.036 0.000 3.322 187 I HA 0.362 4.532 4.170 -0.000 0.000 0.313 187 I C -0.153 175.910 176.117 -0.091 0.000 1.129 187 I CA -0.849 60.401 61.300 -0.083 0.000 0.963 187 I CB 1.650 39.614 38.000 -0.060 0.000 1.273 187 I HN -0.249 nan 8.210 nan 0.000 0.473 188 D N 0.413 120.722 120.400 -0.150 0.000 2.431 188 D HA 0.216 4.856 4.640 -0.000 0.000 0.235 188 D C -0.051 176.225 176.300 -0.040 0.000 0.980 188 D CA 0.927 54.850 54.000 -0.127 0.000 0.912 188 D CB 0.729 41.392 40.800 -0.228 0.000 1.056 188 D HN 0.429 nan 8.370 nan 0.000 0.494 189 K N 0.456 120.866 120.400 0.018 0.000 2.508 189 K HA 0.497 4.817 4.320 -0.000 0.000 0.260 189 K C -1.261 175.445 176.600 0.177 0.000 0.949 189 K CA -0.673 55.701 56.287 0.145 0.000 0.834 189 K CB 3.626 36.296 32.500 0.284 0.000 1.365 189 K HN -0.282 nan 8.250 nan 0.000 0.437 190 V N 3.418 123.392 119.914 0.100 0.000 2.328 190 V HA 0.245 4.365 4.120 -0.000 0.000 0.278 190 V C -0.075 176.041 176.094 0.036 0.000 1.021 190 V CA -0.755 61.580 62.300 0.058 0.000 0.838 190 V CB 0.795 32.622 31.823 0.007 0.000 0.999 190 V HN 0.574 nan 8.190 nan 0.000 0.447 191 L N 5.642 126.878 121.223 0.023 0.000 2.462 191 L HA 0.284 4.624 4.340 -0.000 0.000 0.283 191 L C 0.552 177.400 176.870 -0.037 0.000 1.166 191 L CA 0.503 55.320 54.840 -0.039 0.000 0.964 191 L CB -0.026 41.971 42.059 -0.102 0.000 1.294 191 L HN 0.735 nan 8.230 nan 0.000 0.449 192 Q N 0.000 119.779 119.800 -0.035 0.000 2.315 192 Q HA 0.000 4.340 4.340 -0.000 0.000 0.214 192 Q CA 0.000 55.780 55.803 -0.039 0.000 1.022 192 Q CB 0.000 28.711 28.738 -0.045 0.000 1.108 192 Q HN 0.000 nan 8.270 nan 0.000 0.481