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_A 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 0.000 176.278 176.300 -0.036 0.000 2.045 20 D CA 0.000 53.997 54.000 -0.006 0.000 0.868 20 D CB 0.000 40.817 40.800 0.028 0.000 0.688 21 I N 2.654 123.152 120.570 -0.121 0.000 2.163 21 I HA -0.242 3.928 4.170 0.000 0.000 0.243 21 I C 1.890 177.901 176.117 -0.178 0.000 1.085 21 I CA 1.408 62.586 61.300 -0.203 0.000 1.347 21 I CB -0.625 37.159 38.000 -0.360 0.000 1.044 21 I HN 0.500 nan 8.210 nan 0.000 0.408 22 Y N 0.279 120.568 120.300 -0.019 0.000 2.207 22 Y HA -0.215 4.335 4.550 0.000 0.000 0.287 22 Y C 2.774 178.665 175.900 -0.014 0.000 1.156 22 Y CA 1.531 59.621 58.100 -0.018 0.000 1.182 22 Y CB -1.093 37.357 38.460 -0.017 0.000 0.979 22 Y HN 0.100 nan 8.280 nan 0.000 0.521 23 S N -0.577 115.194 115.700 0.117 0.000 2.387 23 S HA -0.129 4.341 4.470 0.000 0.000 0.226 23 S C 2.160 176.790 174.600 0.050 0.000 1.026 23 S CA 0.707 58.941 58.200 0.057 0.000 0.972 23 S CB -0.154 63.060 63.200 0.024 0.000 0.814 23 S HN 0.305 nan 8.310 nan 0.000 0.477 24 R N 1.377 121.894 120.500 0.029 0.000 2.115 24 R HA 0.096 4.436 4.340 0.000 0.000 0.230 24 R C 1.944 178.263 176.300 0.032 0.000 1.111 24 R CA 0.940 57.053 56.100 0.023 0.000 0.976 24 R CB -0.657 29.640 30.300 -0.004 0.000 0.870 24 R HN 0.405 nan 8.270 nan 0.000 0.445 25 L N 0.590 121.830 121.223 0.029 0.000 2.217 25 L HA -0.152 4.188 4.340 0.000 0.000 0.211 25 L C 2.343 179.262 176.870 0.082 0.000 1.107 25 L CA 0.339 55.202 54.840 0.037 0.000 0.783 25 L CB -0.321 41.750 42.059 0.020 0.000 0.919 25 L HN 0.150 nan 8.230 nan 0.000 0.442 26 L N -0.018 121.267 121.223 0.103 0.000 2.141 26 L HA -0.161 4.179 4.340 0.000 0.000 0.209 26 L C 2.344 179.311 176.870 0.163 0.000 1.094 26 L CA 1.689 56.613 54.840 0.139 0.000 0.763 26 L CB -0.464 41.667 42.059 0.120 0.000 0.908 26 L HN 0.083 nan 8.230 nan 0.000 0.437 27 K N -0.701 119.777 120.400 0.130 0.000 2.211 27 K HA -0.100 4.220 4.320 0.000 0.000 0.203 27 K C 0.703 177.358 176.600 0.092 0.000 1.050 27 K CA 1.154 57.514 56.287 0.122 0.000 0.945 27 K CB -0.060 32.493 32.500 0.090 0.000 0.732 27 K HN 0.304 nan 8.250 nan 0.000 0.451 28 D N 0.419 120.868 120.400 0.082 0.000 2.325 28 D HA 0.048 4.688 4.640 0.000 0.000 0.225 28 D C -0.287 176.067 176.300 0.091 0.000 1.096 28 D CA 0.122 54.164 54.000 0.071 0.000 0.844 28 D CB 0.274 41.107 40.800 0.055 0.000 0.925 28 D HN 0.069 nan 8.370 nan 0.000 0.513 29 R N -0.325 120.240 120.500 0.108 0.000 3.776 29 R HA -0.170 4.170 4.340 0.000 0.000 0.312 29 R C -0.374 176.017 176.300 0.150 0.000 1.181 29 R CA 0.442 56.614 56.100 0.120 0.000 0.836 29 R CB -2.551 27.805 30.300 0.093 0.000 1.324 29 R HN 0.308 nan 8.270 nan 0.000 0.501 30 I N 1.214 121.878 120.570 0.157 0.000 2.354 30 I HA 0.331 4.501 4.170 0.000 0.000 0.292 30 I C 0.429 176.659 176.117 0.189 0.000 0.989 30 I CA -0.914 60.507 61.300 0.201 0.000 1.188 30 I CB 2.041 40.118 38.000 0.127 0.000 1.342 30 I HN -0.223 nan 8.210 nan 0.000 0.457 31 V N 7.577 127.630 119.914 0.233 0.000 2.487 31 V HA 0.415 4.535 4.120 0.000 0.000 0.298 31 V C -0.127 176.096 176.094 0.215 0.000 1.028 31 V CA -0.564 61.847 62.300 0.185 0.000 0.860 31 V CB 2.137 34.053 31.823 0.154 0.000 0.991 31 V HN 0.486 nan 8.190 nan 0.000 0.427 32 L N 5.767 127.081 121.223 0.152 0.000 2.280 32 L HA 0.516 4.856 4.340 0.000 0.000 0.287 32 L C -0.724 176.194 176.870 0.080 0.000 1.023 32 L CA -0.602 54.323 54.840 0.142 0.000 0.819 32 L CB 1.540 43.679 42.059 0.133 0.000 1.212 32 L HN 0.475 nan 8.230 nan 0.000 0.420 33 L N 4.694 125.979 121.223 0.104 0.000 2.313 33 L HA 0.518 4.858 4.340 0.000 0.000 0.273 33 L C -0.151 176.759 176.870 0.067 0.000 1.028 33 L CA 0.051 54.931 54.840 0.067 0.000 0.871 33 L CB 1.162 43.267 42.059 0.076 0.000 1.242 33 L HN 0.548 nan 8.230 nan 0.000 0.434 34 S N 3.622 119.345 115.700 0.040 0.000 2.526 34 S HA 1.009 5.479 4.470 0.000 0.000 0.293 34 S C -0.039 174.577 174.600 0.026 0.000 1.092 34 S CA 0.236 58.462 58.200 0.044 0.000 0.980 34 S CB 1.535 64.766 63.200 0.051 0.000 1.048 34 S HN 1.994 nan 8.310 nan 0.000 0.483 35 G N 2.645 111.464 108.800 0.032 0.000 2.610 35 G HA2 -0.009 3.951 3.960 0.000 0.000 0.304 35 G HA3 -0.009 3.951 3.960 0.000 0.000 0.304 35 G C -0.630 174.285 174.900 0.025 0.000 1.309 35 G CA -0.272 44.843 45.100 0.024 0.000 0.906 35 G HN 1.343 nan 8.290 nan 0.000 0.521 36 E N -0.691 119.522 120.200 0.021 0.000 2.390 36 E HA 0.516 4.866 4.350 0.000 0.000 0.261 36 E C 0.143 176.755 176.600 0.020 0.000 1.076 36 E CA -0.631 55.782 56.400 0.022 0.000 0.905 36 E CB 1.041 30.753 29.700 0.021 0.000 0.984 36 E HN 0.572 nan 8.360 nan 0.000 0.427 37 I N 3.006 123.589 120.570 0.023 0.000 2.342 37 I HA 0.230 4.400 4.170 0.000 0.000 0.291 37 I C -0.421 175.706 176.117 0.017 0.000 1.010 37 I CA -0.580 60.734 61.300 0.023 0.000 1.308 37 I CB 0.388 38.407 38.000 0.032 0.000 1.400 37 I HN 0.656 nan 8.210 nan 0.000 0.488 38 N N 2.757 121.465 118.700 0.014 0.000 2.853 38 N HA 0.264 5.004 4.740 0.000 0.000 0.258 38 N C -0.131 175.385 175.510 0.009 0.000 1.444 38 N CA -0.797 52.258 53.050 0.009 0.000 0.837 38 N CB 0.589 39.080 38.487 0.006 0.000 1.489 38 N HN 0.232 nan 8.380 nan 0.000 0.529 39 D N -0.329 120.074 120.400 0.006 0.000 2.149 39 D HA -0.204 4.436 4.640 0.000 0.000 0.194 39 D C 1.379 177.682 176.300 0.005 0.000 1.001 39 D CA 1.648 55.652 54.000 0.006 0.000 0.849 39 D CB -0.278 40.523 40.800 0.002 0.000 0.939 39 D HN 0.521 nan 8.370 nan 0.000 0.449 40 S N -0.396 115.305 115.700 0.002 0.000 2.356 40 S HA -0.119 4.351 4.470 0.000 0.000 0.223 40 S C 2.137 176.735 174.600 -0.003 0.000 1.032 40 S CA 0.949 59.148 58.200 -0.002 0.000 1.005 40 S CB -0.212 62.985 63.200 -0.005 0.000 0.867 40 S HN 0.057 nan 8.310 nan 0.000 0.449 41 V N 1.960 121.873 119.914 -0.001 0.000 2.427 41 V HA -0.081 4.039 4.120 0.000 0.000 0.248 41 V C 2.743 178.843 176.094 0.010 0.000 1.051 41 V CA 1.608 63.906 62.300 -0.002 0.000 1.048 41 V CB -1.219 30.605 31.823 0.002 0.000 0.666 41 V HN 0.587 nan 8.190 nan 0.000 0.456 42 A N 0.856 123.687 122.820 0.018 0.000 1.877 42 A HA -0.207 4.113 4.320 0.000 0.000 0.216 42 A C 2.570 180.171 177.584 0.028 0.000 1.186 42 A CA 2.249 54.303 52.037 0.029 0.000 0.620 42 A CB -0.816 18.202 19.000 0.030 0.000 0.822 42 A HN 0.674 nan 8.150 nan 0.000 0.443 43 S N -0.617 115.094 115.700 0.018 0.000 2.382 43 S HA -0.162 4.308 4.470 0.000 0.000 0.228 43 S C 2.139 176.750 174.600 0.018 0.000 1.027 43 S CA 1.741 59.952 58.200 0.018 0.000 0.991 43 S CB -0.778 62.428 63.200 0.010 0.000 0.823 43 S HN 0.550 nan 8.310 nan 0.000 0.469 44 S N 1.251 116.955 115.700 0.008 0.000 2.356 44 S HA -0.020 4.450 4.470 0.000 0.000 0.223 44 S C 1.871 176.480 174.600 0.015 0.000 1.032 44 S CA 1.150 59.349 58.200 -0.002 0.000 1.005 44 S CB -0.548 62.639 63.200 -0.023 0.000 0.867 44 S HN 0.480 nan 8.310 nan 0.000 0.449 45 I N 1.622 122.209 120.570 0.027 0.000 2.179 45 I HA -0.089 4.081 4.170 0.000 0.000 0.242 45 I C 2.467 178.624 176.117 0.067 0.000 1.088 45 I CA 0.990 62.320 61.300 0.049 0.000 1.357 45 I CB -1.588 36.446 38.000 0.056 0.000 1.051 45 I HN 0.201 nan 8.210 nan 0.000 0.409 46 V N 1.435 121.387 119.914 0.064 0.000 2.332 46 V HA -0.276 3.844 4.120 0.000 0.000 0.248 46 V C 2.844 178.992 176.094 0.090 0.000 1.055 46 V CA 1.857 64.203 62.300 0.078 0.000 1.038 46 V CB -1.112 30.748 31.823 0.061 0.000 0.651 46 V HN 0.466 nan 8.190 nan 0.000 0.450 47 A N -0.988 121.875 122.820 0.072 0.000 1.908 47 A HA -0.311 4.009 4.320 0.000 0.000 0.218 47 A C 2.172 179.827 177.584 0.119 0.000 1.181 47 A CA 2.106 54.192 52.037 0.081 0.000 0.627 47 A CB -0.489 18.535 19.000 0.040 0.000 0.818 47 A HN 0.634 nan 8.150 nan 0.000 0.445 48 Q N -0.585 119.274 119.800 0.100 0.000 2.119 48 Q HA -0.032 4.308 4.340 0.000 0.000 0.201 48 Q C 2.087 178.209 176.000 0.204 0.000 0.972 48 Q CA 1.252 57.141 55.803 0.143 0.000 0.847 48 Q CB -0.265 28.529 28.738 0.093 0.000 0.903 48 Q HN 0.689 nan 8.270 nan 0.000 0.433 49 L N 0.201 121.513 121.223 0.148 0.000 2.056 49 L HA -0.185 4.155 4.340 0.000 0.000 0.207 49 L C 2.249 179.194 176.870 0.125 0.000 1.078 49 L CA 0.929 55.847 54.840 0.130 0.000 0.749 49 L CB -0.413 41.712 42.059 0.111 0.000 0.901 49 L HN 0.278 nan 8.230 nan 0.000 0.433 50 L N -1.297 120.011 121.223 0.142 0.000 2.141 50 L HA -0.226 4.114 4.340 0.000 0.000 0.209 50 L C 2.565 179.508 176.870 0.123 0.000 1.094 50 L CA 1.072 55.986 54.840 0.124 0.000 0.763 50 L CB -0.518 41.626 42.059 0.142 0.000 0.908 50 L HN 0.187 nan 8.230 nan 0.000 0.437 51 F N 1.006 120.978 119.950 0.036 0.000 2.075 51 F HA -0.209 4.318 4.527 0.000 0.000 0.297 51 F C 2.222 178.036 175.800 0.024 0.000 1.113 51 F CA 1.531 59.548 58.000 0.029 0.000 1.218 51 F CB -0.295 38.724 39.000 0.031 0.000 0.984 51 F HN -0.153 nan 8.300 nan 0.000 0.472 52 L N 0.241 121.464 121.223 -0.001 0.000 2.127 52 L HA -0.236 4.105 4.340 0.000 0.000 0.211 52 L C 2.526 179.311 176.870 -0.142 0.000 1.089 52 L CA 1.988 56.766 54.840 -0.102 0.000 0.757 52 L CB -0.884 41.215 42.059 0.066 0.000 0.899 52 L HN 0.344 nan 8.230 nan 0.000 0.434 53 E N 0.488 120.635 120.200 -0.088 0.000 2.107 53 E HA -0.196 4.154 4.350 0.000 0.000 0.191 53 E C 2.204 178.725 176.600 -0.132 0.000 0.982 53 E CA 0.975 57.319 56.400 -0.093 0.000 0.809 53 E CB 0.056 29.712 29.700 -0.074 0.000 0.756 53 E HN 0.445 nan 8.360 nan 0.000 0.459 54 A N 1.009 123.729 122.820 -0.167 0.000 2.015 54 A HA -0.136 4.184 4.320 0.000 0.000 0.219 54 A C 1.909 179.353 177.584 -0.233 0.000 1.163 54 A CA 1.130 53.063 52.037 -0.174 0.000 0.646 54 A CB -0.219 18.690 19.000 -0.153 0.000 0.806 54 A HN 0.184 nan 8.150 nan 0.000 0.448 55 E N -0.542 119.451 120.200 -0.346 0.000 2.170 55 E HA 0.002 4.352 4.350 0.000 0.000 0.191 55 E C -0.363 176.136 176.600 -0.169 0.000 0.981 55 E CA 0.677 56.890 56.400 -0.313 0.000 0.830 55 E CB 0.238 29.666 29.700 -0.453 0.000 0.775 55 E HN 0.526 nan 8.360 nan 0.000 0.470 56 D N -1.054 119.262 120.400 -0.140 0.000 2.266 56 D HA 0.027 4.667 4.640 0.000 0.000 0.218 56 D C -2.455 173.801 176.300 -0.073 0.000 1.311 56 D CA -0.873 53.075 54.000 -0.086 0.000 0.918 56 D CB 1.218 41.980 40.800 -0.063 0.000 1.530 56 D HN -0.157 nan 8.370 nan 0.000 0.514 57 P HA 0.003 nan 4.420 nan 0.000 0.247 57 P C 0.715 177.984 177.300 -0.050 0.000 1.225 57 P CA 0.493 63.552 63.100 -0.068 0.000 0.768 57 P CB 0.802 32.455 31.700 -0.078 0.000 1.020 58 E N 0.231 120.406 120.200 -0.040 0.000 2.244 58 E HA 0.084 4.435 4.350 0.000 0.000 0.196 58 E C 0.668 177.258 176.600 -0.017 0.000 0.939 58 E CA 0.500 56.883 56.400 -0.028 0.000 0.884 58 E CB 0.077 29.762 29.700 -0.025 0.000 0.850 58 E HN 0.086 nan 8.360 nan 0.000 0.481 59 K N 1.514 121.906 120.400 -0.014 0.000 2.202 59 K HA 0.113 4.433 4.320 0.000 0.000 0.264 59 K C -0.584 176.023 176.600 0.010 0.000 1.010 59 K CA -0.534 55.754 56.287 0.001 0.000 0.940 59 K CB 0.572 33.075 32.500 0.005 0.000 0.983 59 K HN 0.067 nan 8.250 nan 0.000 0.475 60 D N 1.434 121.849 120.400 0.024 0.000 2.382 60 D HA 0.148 4.788 4.640 0.000 0.000 0.240 60 D C -0.024 176.306 176.300 0.049 0.000 1.146 60 D CA 0.280 54.302 54.000 0.036 0.000 0.897 60 D CB 0.555 41.385 40.800 0.049 0.000 1.197 60 D HN 0.241 nan 8.370 nan 0.000 0.432 61 I N 0.364 120.966 120.570 0.054 0.000 2.474 61 I HA 0.394 4.564 4.170 0.000 0.000 0.294 61 I C 0.655 176.821 176.117 0.081 0.000 1.005 61 I CA -0.876 60.469 61.300 0.075 0.000 1.113 61 I CB 2.186 40.229 38.000 0.071 0.000 1.289 61 I HN 0.240 nan 8.210 nan 0.000 0.436 62 G N 6.185 115.056 108.800 0.119 0.000 2.415 62 G HA2 0.513 4.474 3.960 0.000 0.000 0.317 62 G HA3 0.513 4.474 3.960 0.000 0.000 0.317 62 G C -1.126 173.851 174.900 0.128 0.000 1.152 62 G CA -0.325 44.833 45.100 0.097 0.000 0.956 62 G HN 0.369 nan 8.290 nan 0.000 0.458 63 L N 3.857 125.095 121.223 0.026 0.000 2.272 63 L HA 0.509 4.849 4.340 0.000 0.000 0.284 63 L C -1.064 175.813 176.870 0.012 0.000 1.045 63 L CA -1.439 53.449 54.840 0.080 0.000 0.842 63 L CB -0.178 41.917 42.059 0.060 0.000 1.224 63 L HN 0.450 nan 8.230 nan 0.000 0.430 64 Y N 5.604 125.953 120.300 0.081 0.000 2.359 64 Y HA 0.444 4.994 4.550 0.000 0.000 0.334 64 Y C 0.233 176.175 175.900 0.069 0.000 1.058 64 Y CA -0.112 58.036 58.100 0.079 0.000 1.244 64 Y CB 0.711 39.219 38.460 0.080 0.000 1.187 64 Y HN 0.407 nan 8.280 nan 0.000 0.510 65 I N 3.861 124.526 120.570 0.158 0.000 2.382 65 I HA 0.259 4.429 4.170 0.000 0.000 0.286 65 I C -0.426 175.756 176.117 0.108 0.000 1.002 65 I CA -0.397 60.972 61.300 0.114 0.000 1.135 65 I CB 1.326 39.367 38.000 0.069 0.000 1.288 65 I HN 0.641 nan 8.210 nan 0.000 0.448 66 N N 4.736 123.496 118.700 0.100 0.000 2.716 66 N HA 0.324 5.064 4.740 0.000 0.000 0.253 66 N C -1.391 174.158 175.510 0.065 0.000 1.170 66 N CA -0.030 53.071 53.050 0.085 0.000 0.807 66 N CB 0.912 39.453 38.487 0.090 0.000 1.183 66 N HN 0.569 nan 8.380 nan 0.000 0.524 67 S N 2.181 117.914 115.700 0.055 0.000 2.549 67 S HA 0.561 5.031 4.470 0.000 0.000 0.280 67 S C -2.331 172.289 174.600 0.034 0.000 1.109 67 S CA -1.406 56.820 58.200 0.044 0.000 0.905 67 S CB 1.865 65.092 63.200 0.044 0.000 1.081 67 S HN 0.394 nan 8.310 nan 0.000 0.477 68 P HA 0.327 nan 4.420 nan 0.000 0.261 68 P C 0.738 178.040 177.300 0.003 0.000 1.268 68 P CA 0.609 63.724 63.100 0.024 0.000 0.833 68 P CB 0.111 31.832 31.700 0.036 0.000 1.231 69 G N -1.248 107.557 108.800 0.009 0.000 2.352 69 G HA2 0.341 4.301 3.960 0.000 0.000 0.324 69 G HA3 0.341 4.301 3.960 0.000 0.000 0.324 69 G C -0.439 174.474 174.900 0.021 0.000 1.249 69 G CA -0.330 44.772 45.100 0.004 0.000 1.053 69 G HN 0.545 nan 8.290 nan 0.000 0.492 70 G N -2.710 106.105 108.800 0.023 0.000 2.344 70 G HA2 0.544 4.504 3.960 0.000 0.000 0.282 70 G HA3 0.544 4.504 3.960 0.000 0.000 0.282 70 G C -0.612 174.294 174.900 0.010 0.000 1.281 70 G CA 0.520 45.632 45.100 0.021 0.000 0.877 70 G HN 1.822 nan 8.290 nan 0.000 0.494 71 V N 1.917 121.834 119.914 0.004 0.000 2.540 71 V HA 0.099 4.219 4.120 0.000 0.000 0.297 71 V C 2.007 178.087 176.094 -0.022 0.000 1.024 71 V CA 0.519 62.815 62.300 -0.007 0.000 1.105 71 V CB 0.395 32.216 31.823 -0.004 0.000 0.938 71 V HN 0.601 nan 8.190 nan 0.000 0.482 72 I N 4.175 124.718 120.570 -0.045 0.000 2.076 72 I HA -0.261 3.909 4.170 0.000 0.000 0.237 72 I C 2.717 178.795 176.117 -0.065 0.000 1.059 72 I CA 2.171 63.419 61.300 -0.087 0.000 1.317 72 I CB -0.604 37.332 38.000 -0.106 0.000 1.037 72 I HN 0.932 nan 8.210 nan 0.000 0.398 73 T N -1.794 112.736 114.554 -0.041 0.000 2.778 73 T HA -0.188 4.162 4.350 0.000 0.000 0.269 73 T C 1.926 176.627 174.700 0.002 0.000 1.050 73 T CA 1.834 63.923 62.100 -0.018 0.000 1.137 73 T CB -0.674 68.185 68.868 -0.015 0.000 0.860 73 T HN 0.254 nan 8.240 nan 0.000 0.468 74 S N 1.489 117.190 115.700 0.001 0.000 2.370 74 S HA 0.043 4.513 4.470 0.000 0.000 0.226 74 S C 2.424 177.048 174.600 0.040 0.000 1.033 74 S CA 1.144 59.354 58.200 0.017 0.000 1.011 74 S CB -1.088 62.119 63.200 0.013 0.000 0.852 74 S HN 0.799 nan 8.310 nan 0.000 0.457 75 G N 1.334 110.154 108.800 0.034 0.000 2.421 75 G HA2 -0.037 3.923 3.960 0.000 0.000 0.217 75 G HA3 -0.037 3.923 3.960 0.000 0.000 0.217 75 G C 1.281 176.276 174.900 0.158 0.000 1.143 75 G CA 0.272 45.421 45.100 0.082 0.000 0.784 75 G HN 0.431 nan 8.290 nan 0.000 0.541 76 L N 1.667 122.955 121.223 0.108 0.000 2.201 76 L HA -0.082 4.258 4.340 0.000 0.000 0.212 76 L C 3.267 180.242 176.870 0.176 0.000 1.105 76 L CA 1.308 56.273 54.840 0.208 0.000 0.775 76 L CB -0.399 41.728 42.059 0.113 0.000 0.913 76 L HN 0.440 nan 8.230 nan 0.000 0.440 77 S N 0.401 116.160 115.700 0.097 0.000 2.368 77 S HA -0.153 4.317 4.470 0.000 0.000 0.224 77 S C 1.900 176.549 174.600 0.081 0.000 1.029 77 S CA 0.930 59.163 58.200 0.055 0.000 0.988 77 S CB -0.560 62.659 63.200 0.032 0.000 0.838 77 S HN 0.384 nan 8.310 nan 0.000 0.462 78 I N 0.268 120.914 120.570 0.126 0.000 2.252 78 I HA -0.094 4.076 4.170 0.000 0.000 0.245 78 I C 2.611 178.843 176.117 0.192 0.000 1.102 78 I CA 1.619 63.003 61.300 0.140 0.000 1.385 78 I CB -0.611 37.472 38.000 0.139 0.000 1.064 78 I HN 0.312 nan 8.210 nan 0.000 0.414 79 Y N 2.190 122.563 120.300 0.120 0.000 2.165 79 Y HA -0.292 4.258 4.550 0.000 0.000 0.286 79 Y C 2.089 178.042 175.900 0.089 0.000 1.155 79 Y CA 1.604 59.776 58.100 0.121 0.000 1.164 79 Y CB -0.571 38.042 38.460 0.255 0.000 0.978 79 Y HN 0.182 nan 8.280 nan 0.000 0.513 80 D N -0.879 119.424 120.400 -0.162 0.000 2.183 80 D HA -0.103 4.537 4.640 0.000 0.000 0.203 80 D C 2.070 178.321 176.300 -0.081 0.000 0.969 80 D CA 1.686 55.516 54.000 -0.283 0.000 0.842 80 D CB -0.197 40.480 40.800 -0.205 0.000 0.957 80 D HN 0.399 nan 8.370 nan 0.000 0.484 81 T N 0.817 115.379 114.554 0.014 0.000 2.777 81 T HA -0.095 4.255 4.350 0.000 0.000 0.266 81 T C 2.146 176.927 174.700 0.136 0.000 1.040 81 T CA 0.825 63.001 62.100 0.126 0.000 1.141 81 T CB -0.111 68.825 68.868 0.114 0.000 0.868 81 T HN 0.130 nan 8.240 nan 0.000 0.444 82 M N 1.228 120.878 119.600 0.084 0.000 2.149 82 M HA -0.115 4.365 4.480 0.000 0.000 0.261 82 M C 1.882 178.208 176.300 0.043 0.000 1.064 82 M CA 1.628 56.971 55.300 0.070 0.000 1.102 82 M CB -0.504 32.149 32.600 0.088 0.000 1.369 82 M HN 0.302 nan 8.290 nan 0.000 0.408 83 N N -1.067 117.638 118.700 0.007 0.000 2.392 83 N HA -0.023 4.717 4.740 0.000 0.000 0.177 83 N C 1.398 176.947 175.510 0.064 0.000 1.066 83 N CA 0.110 53.156 53.050 -0.007 0.000 0.895 83 N CB 0.138 38.561 38.487 -0.106 0.000 0.988 83 N HN 0.156 nan 8.380 nan 0.000 0.457 84 F N 2.915 122.820 119.950 -0.076 0.000 2.163 84 F HA 0.138 4.665 4.527 0.000 0.000 0.297 84 F C 0.989 176.769 175.800 -0.033 0.000 1.094 84 F CA 0.201 58.169 58.000 -0.054 0.000 1.290 84 F CB -0.223 38.749 39.000 -0.047 0.000 1.017 84 F HN -0.169 nan 8.300 nan 0.000 0.483 85 I N -0.963 119.569 120.570 -0.063 0.000 3.138 85 I HA 0.181 4.351 4.170 0.000 0.000 0.288 85 I C 1.408 177.446 176.117 -0.132 0.000 1.148 85 I CA -0.597 60.599 61.300 -0.173 0.000 1.315 85 I CB 0.684 38.652 38.000 -0.053 0.000 1.426 85 I HN 0.006 nan 8.210 nan 0.000 0.615 86 R N 1.155 121.576 120.500 -0.133 0.000 2.066 86 R HA 0.174 4.514 4.340 0.000 0.000 0.224 86 R C -1.542 174.725 176.300 -0.055 0.000 1.122 86 R CA 0.127 56.171 56.100 -0.094 0.000 0.974 86 R CB -1.546 28.694 30.300 -0.099 0.000 0.871 86 R HN 0.620 nan 8.270 nan 0.000 0.435 87 P HA -0.001 nan 4.420 nan 0.000 0.269 87 P C -0.922 176.372 177.300 -0.010 0.000 1.215 87 P CA 0.241 63.327 63.100 -0.023 0.000 0.780 87 P CB 0.469 32.159 31.700 -0.017 0.000 0.898 88 D N 0.841 121.239 120.400 -0.004 0.000 2.425 88 D HA 0.121 4.761 4.640 0.000 0.000 0.247 88 D C -0.160 176.145 176.300 0.009 0.000 1.147 88 D CA 0.187 54.186 54.000 -0.002 0.000 0.879 88 D CB 0.548 41.347 40.800 -0.002 0.000 1.179 88 D HN -0.004 nan 8.370 nan 0.000 0.456 89 V N 2.555 122.473 119.914 0.007 0.000 2.294 89 V HA 0.132 4.252 4.120 0.000 0.000 0.272 89 V C 0.558 176.648 176.094 -0.007 0.000 1.027 89 V CA -0.645 61.665 62.300 0.016 0.000 0.823 89 V CB 1.116 32.957 31.823 0.030 0.000 1.030 89 V HN 0.477 nan 8.190 nan 0.000 0.457 90 S N 4.547 120.247 115.700 0.000 0.000 2.545 90 S HA 0.498 4.968 4.470 0.000 0.000 0.275 90 S C 0.318 174.890 174.600 -0.047 0.000 1.299 90 S CA -0.286 57.898 58.200 -0.027 0.000 1.048 90 S CB 0.782 64.023 63.200 0.067 0.000 0.938 90 S HN 0.921 nan 8.310 nan 0.000 0.496 91 T N 2.488 116.986 114.554 -0.094 0.000 2.823 91 T HA 0.718 5.068 4.350 0.000 0.000 0.279 91 T C -0.668 173.980 174.700 -0.086 0.000 0.998 91 T CA -0.755 61.290 62.100 -0.090 0.000 0.994 91 T CB 0.731 69.552 68.868 -0.078 0.000 0.960 91 T HN 0.411 nan 8.240 nan 0.000 0.448 92 I N 2.223 122.696 120.570 -0.161 0.000 2.468 92 I HA 0.355 4.525 4.170 0.000 0.000 0.285 92 I C -0.048 176.044 176.117 -0.042 0.000 1.039 92 I CA -0.684 60.528 61.300 -0.147 0.000 1.074 92 I CB 1.616 39.290 38.000 -0.542 0.000 1.228 92 I HN 0.905 nan 8.210 nan 0.000 0.436 93 C N 8.753 128.074 119.300 0.035 0.000 2.325 93 C HA 0.782 5.242 4.460 0.000 0.000 0.347 93 C C 0.173 175.224 174.990 0.102 0.000 1.263 93 C CA -0.531 58.527 59.018 0.067 0.000 1.806 93 C CB -1.255 26.515 27.740 0.050 0.000 2.405 93 C HN 0.720 nan 8.230 nan 0.000 0.537 94 I N 5.184 125.832 120.570 0.130 0.000 2.466 94 I HA 0.757 4.927 4.170 0.000 0.000 0.289 94 I C 0.604 176.786 176.117 0.108 0.000 1.026 94 I CA 0.231 61.612 61.300 0.136 0.000 1.078 94 I CB 1.527 39.636 38.000 0.182 0.000 1.249 94 I HN 0.928 nan 8.210 nan 0.000 0.429 95 G N 5.191 114.048 108.800 0.095 0.000 5.426 95 G HA2 -0.291 3.669 3.960 0.000 0.000 0.297 95 G HA3 -0.291 3.669 3.960 0.000 0.000 0.297 95 G C 0.007 174.952 174.900 0.075 0.000 1.422 95 G CA 0.758 45.906 45.100 0.080 0.000 0.938 95 G HN 1.270 nan 8.290 nan 0.000 0.754 96 Q N -0.759 119.085 119.800 0.073 0.000 2.527 96 Q HA 0.664 5.004 4.340 0.000 0.000 0.280 96 Q C -1.339 174.695 176.000 0.056 0.000 0.977 96 Q CA -0.210 55.633 55.803 0.067 0.000 0.837 96 Q CB 1.474 30.255 28.738 0.071 0.000 1.454 96 Q HN 1.988 nan 8.270 nan 0.000 0.387 97 A N 1.339 124.184 122.820 0.042 0.000 2.605 97 A HA 0.820 5.140 4.320 0.000 0.000 0.293 97 A C -1.025 176.555 177.584 -0.007 0.000 1.216 97 A CA 0.042 52.093 52.037 0.024 0.000 0.742 97 A CB 0.933 19.945 19.000 0.021 0.000 1.170 97 A HN 0.893 nan 8.150 nan 0.000 0.443 98 A N 1.882 124.687 122.820 -0.024 0.000 2.330 98 A HA 0.916 5.236 4.320 0.000 0.000 0.327 98 A C 0.961 178.449 177.584 -0.160 0.000 1.155 98 A CA 0.401 52.377 52.037 -0.102 0.000 0.803 98 A CB 0.596 19.550 19.000 -0.077 0.000 1.208 98 A HN 2.776 nan 8.150 nan 0.000 0.477 99 A N 1.558 124.203 122.820 -0.292 0.000 5.236 99 A HA -0.348 3.972 4.320 0.000 0.000 0.326 99 A C 1.700 179.239 177.584 -0.075 0.000 1.825 99 A CA 2.667 54.512 52.037 -0.319 0.000 0.710 99 A CB -1.792 16.911 19.000 -0.495 0.000 1.383 99 A HN 1.997 nan 8.150 nan 0.000 0.386 100 M N 0.755 120.335 119.600 -0.033 0.000 2.267 100 M HA 0.010 4.490 4.480 0.000 0.000 0.263 100 M C 1.871 178.230 176.300 0.099 0.000 1.063 100 M CA 2.763 58.082 55.300 0.032 0.000 1.090 100 M CB -1.185 31.415 32.600 0.000 0.000 1.392 100 M HN 1.029 nan 8.290 nan 0.000 0.422 101 G N -1.147 107.679 108.800 0.042 0.000 2.408 101 G HA2 -0.048 3.912 3.960 0.000 0.000 0.217 101 G HA3 -0.048 3.912 3.960 0.000 0.000 0.217 101 G C 1.516 176.442 174.900 0.044 0.000 1.150 101 G CA 0.799 45.928 45.100 0.048 0.000 0.776 101 G HN 0.639 nan 8.290 nan 0.000 0.542 102 A N 0.252 123.086 122.820 0.023 0.000 1.968 102 A HA 0.175 4.495 4.320 0.000 0.000 0.217 102 A C 2.085 179.684 177.584 0.024 0.000 1.169 102 A CA 1.267 53.307 52.037 0.005 0.000 0.638 102 A CB -0.458 18.524 19.000 -0.030 0.000 0.812 102 A HN 0.373 nan 8.150 nan 0.000 0.446 103 F N 0.834 120.735 119.950 -0.082 0.000 2.069 103 F HA -0.167 4.360 4.527 0.000 0.000 0.298 103 F C 1.887 177.618 175.800 -0.115 0.000 1.113 103 F CA 1.866 59.801 58.000 -0.109 0.000 1.214 103 F CB -0.296 38.636 39.000 -0.114 0.000 0.978 103 F HN 0.141 nan 8.300 nan 0.000 0.474 104 L N -0.363 120.887 121.223 0.045 0.000 2.046 104 L HA -0.208 4.132 4.340 0.000 0.000 0.208 104 L C 2.456 179.267 176.870 -0.098 0.000 1.077 104 L CA 1.009 55.831 54.840 -0.030 0.000 0.747 104 L CB -0.909 41.209 42.059 0.097 0.000 0.896 104 L HN 0.309 nan 8.230 nan 0.000 0.432 105 L N 0.295 121.479 121.223 -0.065 0.000 2.012 105 L HA -0.236 4.104 4.340 0.000 0.000 0.210 105 L C 2.765 179.561 176.870 -0.123 0.000 1.073 105 L CA 2.355 57.153 54.840 -0.070 0.000 0.748 105 L CB -0.698 41.338 42.059 -0.037 0.000 0.891 105 L HN 0.367 nan 8.230 nan 0.000 0.431 106 S N -2.389 113.212 115.700 -0.165 0.000 2.507 106 S HA -0.139 4.331 4.470 0.000 0.000 0.235 106 S C 1.728 176.180 174.600 -0.246 0.000 0.988 106 S CA 0.810 58.898 58.200 -0.188 0.000 0.944 106 S CB -1.387 61.705 63.200 -0.181 0.000 0.762 106 S HN 0.552 nan 8.310 nan 0.000 0.526 107 C N 2.042 121.160 119.300 -0.304 0.000 2.697 107 C HA 0.460 4.920 4.460 0.000 0.000 0.267 107 C C 1.747 176.687 174.990 -0.083 0.000 1.278 107 C CA -0.864 58.006 59.018 -0.247 0.000 1.708 107 C CB -1.803 25.727 27.740 -0.350 0.000 1.860 107 C HN 0.715 nan 8.230 nan 0.000 0.589 108 G N 0.546 109.284 108.800 -0.104 0.000 2.636 108 G HA2 0.441 4.401 3.960 0.000 0.000 0.246 108 G HA3 0.441 4.401 3.960 0.000 0.000 0.246 108 G C 0.193 175.041 174.900 -0.087 0.000 1.216 108 G CA 0.137 45.187 45.100 -0.084 0.000 0.854 108 G HN 0.620 nan 8.290 nan 0.000 0.572 109 A N 0.693 123.467 122.820 -0.076 0.000 2.546 109 A HA 0.251 4.571 4.320 0.000 0.000 0.243 109 A C 0.855 178.374 177.584 -0.109 0.000 1.063 109 A CA 0.154 52.149 52.037 -0.069 0.000 0.757 109 A CB -0.013 18.956 19.000 -0.052 0.000 0.991 109 A HN 0.643 nan 8.150 nan 0.000 0.503 110 K N 1.267 121.615 120.400 -0.086 0.000 2.530 110 K HA 0.216 4.536 4.320 0.000 0.000 0.280 110 K C 1.361 177.892 176.600 -0.114 0.000 1.004 110 K CA 1.240 57.468 56.287 -0.097 0.000 1.071 110 K CB 0.066 32.528 32.500 -0.064 0.000 0.876 110 K HN 1.446 nan 8.250 nan 0.000 0.487 111 G N 2.831 111.541 108.800 -0.150 0.000 2.253 111 G HA2 -0.323 3.637 3.960 0.000 0.000 0.251 111 G HA3 -0.323 3.637 3.960 0.000 0.000 0.251 111 G C 0.445 175.168 174.900 -0.296 0.000 0.998 111 G CA 0.313 45.323 45.100 -0.150 0.000 0.621 111 G HN 0.614 nan 8.290 nan 0.000 0.524 112 K N 0.258 120.414 120.400 -0.406 0.000 2.514 112 K HA 0.263 4.583 4.320 0.000 0.000 0.207 112 K C 0.530 176.521 176.600 -1.014 0.000 1.035 112 K CA -0.385 55.469 56.287 -0.721 0.000 1.113 112 K CB 0.625 32.981 32.500 -0.240 0.000 0.846 112 K HN 0.241 nan 8.250 nan 0.000 0.491 113 R N 0.986 120.986 120.500 -0.832 0.000 2.198 113 R HA 0.312 4.652 4.340 0.000 0.000 0.339 113 R C -0.762 175.181 176.300 -0.593 0.000 1.020 113 R CA -0.209 55.566 56.100 -0.541 0.000 0.864 113 R CB 0.346 30.476 30.300 -0.283 0.000 1.105 113 R HN -0.078 nan 8.270 nan 0.000 0.463 114 F N -0.143 119.770 119.950 -0.063 0.000 2.631 114 F HA 0.629 5.156 4.527 0.000 0.000 0.350 114 F C 0.529 176.300 175.800 -0.048 0.000 1.080 114 F CA -1.057 56.911 58.000 -0.054 0.000 1.026 114 F CB 1.866 40.826 39.000 -0.067 0.000 1.347 114 F HN 0.267 nan 8.300 nan 0.000 0.501 115 S N 0.266 116.094 115.700 0.212 0.000 2.542 115 S HA 0.563 5.033 4.470 0.000 0.000 0.276 115 S C -1.434 173.209 174.600 0.073 0.000 1.148 115 S CA -0.751 57.513 58.200 0.106 0.000 0.886 115 S CB 0.617 63.859 63.200 0.069 0.000 1.109 115 S HN 0.584 nan 8.310 nan 0.000 0.458 116 L N 5.244 126.505 121.223 0.064 0.000 2.452 116 L HA 0.349 4.689 4.340 0.000 0.000 0.267 116 L C -0.932 175.932 176.870 -0.009 0.000 1.188 116 L CA -1.813 53.052 54.840 0.043 0.000 0.821 116 L CB 0.552 42.661 42.059 0.083 0.000 1.102 116 L HN 0.607 nan 8.230 nan 0.000 0.470 117 P HA -0.222 nan 4.420 nan 0.000 0.218 117 P C 0.684 177.704 177.300 -0.466 0.000 1.146 117 P CA 1.704 64.627 63.100 -0.295 0.000 0.820 117 P CB 0.058 31.519 31.700 -0.400 0.000 0.778 118 H N -1.521 117.567 119.070 0.030 0.000 2.486 118 H HA 0.326 4.882 4.556 0.000 0.000 0.284 118 H C 0.447 175.792 175.328 0.029 0.000 1.103 118 H CA -0.223 55.840 56.048 0.024 0.000 1.089 118 H CB 0.275 30.048 29.762 0.018 0.000 1.603 118 H HN 0.103 nan 8.280 nan 0.000 0.557 119 S N 1.812 117.562 115.700 0.084 0.000 2.592 119 S HA 0.303 4.773 4.470 0.000 0.000 0.271 119 S C 0.851 175.490 174.600 0.065 0.000 1.326 119 S CA -0.677 57.570 58.200 0.078 0.000 1.024 119 S CB 1.254 64.494 63.200 0.067 0.000 0.921 119 S HN 0.557 nan 8.310 nan 0.000 0.527 120 R N 0.382 120.925 120.500 0.071 0.000 2.494 120 R HA 0.692 5.032 4.340 0.000 0.000 0.305 120 R C -1.685 174.663 176.300 0.080 0.000 0.959 120 R CA -0.663 55.486 56.100 0.080 0.000 0.864 120 R CB 0.453 30.811 30.300 0.097 0.000 1.159 120 R HN 0.347 nan 8.270 nan 0.000 0.446 121 I N 3.815 124.421 120.570 0.060 0.000 2.404 121 I HA 0.427 4.597 4.170 0.000 0.000 0.293 121 I C -0.262 175.842 176.117 -0.021 0.000 0.992 121 I CA -0.724 60.586 61.300 0.017 0.000 1.149 121 I CB 1.892 39.893 38.000 0.001 0.000 1.315 121 I HN 0.674 nan 8.210 nan 0.000 0.446 122 M N 8.169 127.707 119.600 -0.103 0.000 2.386 122 M HA 0.613 5.093 4.480 0.000 0.000 0.293 122 M C -1.720 174.426 176.300 -0.256 0.000 1.120 122 M CA -0.655 54.477 55.300 -0.280 0.000 0.909 122 M CB 2.184 34.416 32.600 -0.614 0.000 1.661 122 M HN 0.575 nan 8.290 nan 0.000 0.452 123 I N 2.352 122.802 120.570 -0.200 0.000 2.608 123 I HA 0.732 4.902 4.170 0.000 0.000 0.295 123 I C -1.210 174.874 176.117 -0.056 0.000 1.049 123 I CA -0.531 60.684 61.300 -0.142 0.000 1.063 123 I CB 2.366 40.309 38.000 -0.094 0.000 1.248 123 I HN 0.905 nan 8.210 nan 0.000 0.424 124 H N 2.810 121.836 119.070 -0.073 0.000 3.014 124 H HA 0.387 4.943 4.556 0.000 0.000 0.337 124 H C -1.669 173.626 175.328 -0.054 0.000 1.320 124 H CA -1.169 54.842 56.048 -0.062 0.000 1.128 124 H CB 1.503 31.222 29.762 -0.071 0.000 1.862 124 H HN 0.815 nan 8.280 nan 0.000 0.536 125 Q N 1.458 121.283 119.800 0.041 0.000 2.492 125 Q HA 0.360 4.700 4.340 0.000 0.000 0.238 125 Q C -2.324 173.579 176.000 -0.160 0.000 1.045 125 Q CA -1.796 53.979 55.803 -0.046 0.000 0.934 125 Q CB 0.431 29.129 28.738 -0.068 0.000 1.276 125 Q HN 0.399 nan 8.270 nan 0.000 0.521 126 P HA 0.061 nan 4.420 nan 0.000 0.270 126 P C -0.984 176.222 177.300 -0.157 0.000 1.223 126 P CA 0.035 63.068 63.100 -0.112 0.000 0.785 126 P CB 0.672 32.327 31.700 -0.075 0.000 0.923 127 L N 0.648 121.793 121.223 -0.129 0.000 2.341 127 L HA 0.873 5.213 4.340 0.000 0.000 0.267 127 L C 0.814 177.648 176.870 -0.061 0.000 1.009 127 L CA -0.268 54.506 54.840 -0.110 0.000 0.819 127 L CB 2.220 44.212 42.059 -0.112 0.000 1.323 127 L HN 0.674 nan 8.230 nan 0.000 0.425 128 G N -0.029 108.741 108.800 -0.049 0.000 2.428 128 G HA2 0.604 4.564 3.960 0.000 0.000 0.304 128 G HA3 0.604 4.564 3.960 0.000 0.000 0.304 128 G C -1.703 173.181 174.900 -0.027 0.000 1.303 128 G CA -0.017 45.063 45.100 -0.034 0.000 0.825 128 G HN 0.839 nan 8.290 nan 0.000 0.484 129 G N -1.555 107.232 108.800 -0.022 0.000 2.659 129 G HA2 0.901 4.861 3.960 0.000 0.000 0.296 129 G HA3 0.901 4.861 3.960 0.000 0.000 0.296 129 G C -1.008 173.882 174.900 -0.016 0.000 1.369 129 G CA 0.393 45.483 45.100 -0.018 0.000 0.937 129 G HN 1.808 nan 8.290 nan 0.000 0.485 130 A N 0.609 123.420 122.820 -0.014 0.000 2.455 130 A HA 0.874 5.194 4.320 0.000 0.000 0.300 130 A C -0.798 176.780 177.584 -0.010 0.000 1.040 130 A CA -0.550 51.480 52.037 -0.013 0.000 0.697 130 A CB 2.171 21.162 19.000 -0.014 0.000 1.265 130 A HN 0.737 nan 8.150 nan 0.000 0.407 131 Q N 0.967 120.761 119.800 -0.009 0.000 2.309 131 Q HA 0.593 4.933 4.340 0.000 0.000 0.273 131 Q C -0.162 175.834 176.000 -0.007 0.000 1.040 131 Q CA 0.253 56.051 55.803 -0.008 0.000 0.834 131 Q CB 2.289 31.023 28.738 -0.007 0.000 1.345 131 Q HN 2.277 nan 8.270 nan 0.000 0.414 132 G N 1.725 110.521 108.800 -0.006 0.000 2.270 132 G HA2 -0.113 3.847 3.960 0.000 0.000 0.268 132 G HA3 -0.113 3.847 3.960 0.000 0.000 0.268 132 G C -1.357 173.540 174.900 -0.005 0.000 1.312 132 G CA -0.940 44.156 45.100 -0.006 0.000 1.050 132 G HN 0.547 nan 8.290 nan 0.000 0.474 133 Q N 0.107 119.904 119.800 -0.005 0.000 2.421 133 Q HA 0.462 4.802 4.340 0.000 0.000 0.255 133 Q C 1.787 177.784 176.000 -0.006 0.000 1.013 133 Q CA 0.207 56.007 55.803 -0.005 0.000 0.895 133 Q CB 1.221 29.956 28.738 -0.005 0.000 1.271 133 Q HN 1.196 nan 8.270 nan 0.000 0.460 134 A N 2.021 124.838 122.820 -0.005 0.000 1.958 134 A HA -0.252 4.068 4.320 0.000 0.000 0.221 134 A C 2.109 179.690 177.584 -0.006 0.000 1.178 134 A CA 2.320 54.354 52.037 -0.006 0.000 0.642 134 A CB -0.522 18.475 19.000 -0.005 0.000 0.816 134 A HN 0.731 nan 8.150 nan 0.000 0.453 135 S N -0.024 115.673 115.700 -0.006 0.000 2.382 135 S HA -0.131 4.339 4.470 0.000 0.000 0.228 135 S C 1.504 176.100 174.600 -0.007 0.000 1.027 135 S CA 1.336 59.532 58.200 -0.006 0.000 0.991 135 S CB -0.363 62.834 63.200 -0.005 0.000 0.823 135 S HN 0.663 nan 8.310 nan 0.000 0.469 136 D N 1.203 121.599 120.400 -0.007 0.000 2.194 136 D HA 0.070 4.710 4.640 0.000 0.000 0.204 136 D C 1.793 178.088 176.300 -0.009 0.000 0.964 136 D CA 0.633 54.629 54.000 -0.007 0.000 0.846 136 D CB -0.219 40.577 40.800 -0.007 0.000 0.962 136 D HN 0.368 nan 8.370 nan 0.000 0.490 137 I N 1.119 121.684 120.570 -0.008 0.000 2.394 137 I HA -0.195 3.975 4.170 0.000 0.000 0.251 137 I C 2.502 178.613 176.117 -0.010 0.000 1.136 137 I CA 0.893 62.187 61.300 -0.010 0.000 1.425 137 I CB -0.094 37.901 38.000 -0.009 0.000 1.079 137 I HN -0.030 nan 8.210 nan 0.000 0.425 138 E N 1.643 121.837 120.200 -0.009 0.000 2.106 138 E HA -0.195 4.155 4.350 0.000 0.000 0.192 138 E C 2.321 178.915 176.600 -0.010 0.000 0.984 138 E CA 1.102 57.496 56.400 -0.009 0.000 0.806 138 E CB 0.050 29.745 29.700 -0.008 0.000 0.750 138 E HN 0.454 nan 8.360 nan 0.000 0.458 139 I N 0.818 121.382 120.570 -0.010 0.000 2.202 139 I HA -0.257 3.913 4.170 0.000 0.000 0.242 139 I C 2.361 178.471 176.117 -0.012 0.000 1.091 139 I CA 0.979 62.273 61.300 -0.010 0.000 1.368 139 I CB -0.149 37.846 38.000 -0.009 0.000 1.058 139 I HN 0.211 nan 8.210 nan 0.000 0.410 140 I N -0.274 120.288 120.570 -0.013 0.000 2.394 140 I HA -0.268 3.902 4.170 0.000 0.000 0.251 140 I C 2.717 178.824 176.117 -0.017 0.000 1.136 140 I CA 1.051 62.342 61.300 -0.015 0.000 1.425 140 I CB -0.290 37.702 38.000 -0.015 0.000 1.079 140 I HN 0.205 nan 8.210 nan 0.000 0.425 141 S N 1.149 116.839 115.700 -0.016 0.000 2.368 141 S HA -0.151 4.319 4.470 0.000 0.000 0.224 141 S C 1.872 176.461 174.600 -0.018 0.000 1.029 141 S CA 1.492 59.681 58.200 -0.018 0.000 0.988 141 S CB -0.208 62.983 63.200 -0.016 0.000 0.838 141 S HN 0.413 nan 8.310 nan 0.000 0.462 142 N N 1.318 120.009 118.700 -0.015 0.000 2.120 142 N HA -0.103 4.637 4.740 0.000 0.000 0.188 142 N C 1.748 177.249 175.510 -0.016 0.000 1.024 142 N CA 1.405 54.447 53.050 -0.014 0.000 0.852 142 N CB -0.669 37.812 38.487 -0.011 0.000 1.003 142 N HN 0.549 nan 8.380 nan 0.000 0.424 143 E N 1.290 121.480 120.200 -0.017 0.000 2.110 143 E HA -0.016 4.334 4.350 0.000 0.000 0.193 143 E C 1.912 178.497 176.600 -0.024 0.000 0.988 143 E CA 0.850 57.239 56.400 -0.018 0.000 0.804 143 E CB -0.310 29.380 29.700 -0.017 0.000 0.745 143 E HN 0.368 nan 8.360 nan 0.000 0.458 144 I N 0.042 120.596 120.570 -0.026 0.000 2.353 144 I HA -0.205 3.965 4.170 0.000 0.000 0.248 144 I C 2.170 178.266 176.117 -0.035 0.000 1.119 144 I CA 0.675 61.955 61.300 -0.034 0.000 1.417 144 I CB -0.163 37.816 38.000 -0.035 0.000 1.078 144 I HN 0.137 nan 8.210 nan 0.000 0.421 145 L N 0.393 121.599 121.223 -0.029 0.000 2.201 145 L HA -0.170 4.170 4.340 0.000 0.000 0.212 145 L C 2.726 179.582 176.870 -0.024 0.000 1.105 145 L CA 1.031 55.855 54.840 -0.026 0.000 0.775 145 L CB -0.539 41.508 42.059 -0.021 0.000 0.913 145 L HN 0.252 nan 8.230 nan 0.000 0.440 146 R N 0.827 121.314 120.500 -0.022 0.000 2.075 146 R HA -0.138 4.202 4.340 0.000 0.000 0.232 146 R C 2.261 178.546 176.300 -0.024 0.000 1.126 146 R CA 1.275 57.364 56.100 -0.018 0.000 0.963 146 R CB -0.206 30.085 30.300 -0.015 0.000 0.858 146 R HN 0.302 nan 8.270 nan 0.000 0.435 147 L N 0.974 122.176 121.223 -0.035 0.000 2.083 147 L HA -0.142 4.198 4.340 0.000 0.000 0.209 147 L C 2.796 179.628 176.870 -0.063 0.000 1.083 147 L CA 1.526 56.334 54.840 -0.054 0.000 0.752 147 L CB -0.466 41.554 42.059 -0.065 0.000 0.899 147 L HN 0.282 nan 8.230 nan 0.000 0.433 148 K N 0.434 120.804 120.400 -0.050 0.000 2.002 148 K HA -0.149 4.171 4.320 0.000 0.000 0.209 148 K C 2.082 178.665 176.600 -0.029 0.000 1.048 148 K CA 1.522 57.782 56.287 -0.045 0.000 0.930 148 K CB -0.365 32.112 32.500 -0.039 0.000 0.714 148 K HN 0.293 nan 8.250 nan 0.000 0.438 149 G N 1.730 110.518 108.800 -0.020 0.000 2.442 149 G HA2 -0.256 3.705 3.960 0.000 0.000 0.219 149 G HA3 -0.256 3.705 3.960 0.000 0.000 0.219 149 G C 1.411 176.312 174.900 0.002 0.000 1.141 149 G CA 0.873 45.969 45.100 -0.008 0.000 0.763 149 G HN 0.317 nan 8.290 nan 0.000 0.554 150 L N 0.518 121.740 121.223 -0.002 0.000 1.994 150 L HA 0.060 4.400 4.340 0.000 0.000 0.208 150 L C 2.814 179.705 176.870 0.035 0.000 1.071 150 L CA 1.834 56.685 54.840 0.018 0.000 0.745 150 L CB -0.494 41.569 42.059 0.007 0.000 0.892 150 L HN 0.240 nan 8.230 nan 0.000 0.431 151 M N -0.890 118.698 119.600 -0.019 0.000 2.229 151 M HA -0.176 4.304 4.480 0.000 0.000 0.264 151 M C 1.997 178.352 176.300 0.092 0.000 1.063 151 M CA 1.698 57.002 55.300 0.006 0.000 1.114 151 M CB -0.624 31.857 32.600 -0.198 0.000 1.387 151 M HN 0.443 nan 8.290 nan 0.000 0.420 152 N N 0.084 118.807 118.700 0.038 0.000 2.188 152 N HA -0.132 4.608 4.740 0.000 0.000 0.184 152 N C 1.833 177.366 175.510 0.040 0.000 1.018 152 N CA 1.600 54.672 53.050 0.036 0.000 0.858 152 N CB 0.014 38.506 38.487 0.009 0.000 0.989 152 N HN 0.344 nan 8.380 nan 0.000 0.426 153 S N 0.599 116.323 115.700 0.040 0.000 2.414 153 S HA 0.037 4.507 4.470 0.000 0.000 0.227 153 S C 1.885 176.510 174.600 0.042 0.000 1.022 153 S CA 0.341 58.561 58.200 0.033 0.000 0.958 153 S CB -0.370 62.848 63.200 0.030 0.000 0.797 153 S HN 0.217 nan 8.310 nan 0.000 0.493 154 I N 0.687 121.304 120.570 0.079 0.000 2.315 154 I HA -0.076 4.094 4.170 0.000 0.000 0.248 154 I C 2.232 178.343 176.117 -0.012 0.000 1.117 154 I CA 0.736 62.069 61.300 0.055 0.000 1.404 154 I CB -0.293 37.782 38.000 0.125 0.000 1.071 154 I HN 0.273 nan 8.210 nan 0.000 0.419 155 L N 0.724 121.974 121.223 0.046 0.000 2.201 155 L HA -0.085 4.255 4.340 0.000 0.000 0.212 155 L C 2.566 179.442 176.870 0.009 0.000 1.105 155 L CA 1.764 56.618 54.840 0.023 0.000 0.775 155 L CB -1.030 41.085 42.059 0.095 0.000 0.913 155 L HN 0.172 nan 8.230 nan 0.000 0.440 156 A N -1.358 121.466 122.820 0.007 0.000 1.873 156 A HA -0.254 4.066 4.320 0.000 0.000 0.215 156 A C 2.282 179.846 177.584 -0.034 0.000 1.186 156 A CA 1.614 53.640 52.037 -0.019 0.000 0.616 156 A CB -0.493 18.499 19.000 -0.014 0.000 0.823 156 A HN 0.495 nan 8.150 nan 0.000 0.442 157 Q N -0.166 119.620 119.800 -0.023 0.000 2.172 157 Q HA -0.092 4.248 4.340 0.000 0.000 0.200 157 Q C 1.653 177.627 176.000 -0.044 0.000 0.964 157 Q CA 1.494 57.281 55.803 -0.027 0.000 0.855 157 Q CB -0.195 28.539 28.738 -0.008 0.000 0.918 157 Q HN 0.823 nan 8.270 nan 0.000 0.444 158 N N -0.597 118.066 118.700 -0.062 0.000 2.331 158 N HA -0.093 4.647 4.740 0.000 0.000 0.180 158 N C 1.461 176.932 175.510 -0.065 0.000 1.019 158 N CA 1.050 54.050 53.050 -0.083 0.000 0.881 158 N CB 0.165 38.565 38.487 -0.146 0.000 0.972 158 N HN 0.235 nan 8.380 nan 0.000 0.435 159 S N -1.015 114.652 115.700 -0.055 0.000 2.502 159 S HA 0.270 4.740 4.470 0.000 0.000 0.215 159 S C 1.426 175.964 174.600 -0.103 0.000 1.009 159 S CA 0.334 58.495 58.200 -0.066 0.000 0.908 159 S CB 0.806 63.969 63.200 -0.062 0.000 0.801 159 S HN 0.335 nan 8.310 nan 0.000 0.505 160 G N 0.816 109.563 108.800 -0.089 0.000 2.141 160 G HA2 -0.205 3.755 3.960 0.000 0.000 0.242 160 G HA3 -0.205 3.755 3.960 0.000 0.000 0.242 160 G C -0.230 174.606 174.900 -0.106 0.000 0.982 160 G CA 0.134 45.183 45.100 -0.086 0.000 0.662 160 G HN 0.608 nan 8.290 nan 0.000 0.527 161 Q N -0.181 119.540 119.800 -0.132 0.000 2.241 161 Q HA 0.650 4.990 4.340 0.000 0.000 0.262 161 Q C 0.257 176.201 176.000 -0.093 0.000 1.014 161 Q CA -0.353 55.364 55.803 -0.144 0.000 0.885 161 Q CB 1.618 30.210 28.738 -0.243 0.000 1.311 161 Q HN 0.235 nan 8.270 nan 0.000 0.461 162 S N 0.592 116.243 115.700 -0.081 0.000 2.549 162 S HA 0.044 4.514 4.470 0.000 0.000 0.283 162 S C 1.088 175.660 174.600 -0.047 0.000 1.320 162 S CA -0.339 57.829 58.200 -0.053 0.000 1.058 162 S CB 0.273 63.446 63.200 -0.045 0.000 0.882 162 S HN 0.687 nan 8.310 nan 0.000 0.498 163 L N 3.631 124.835 121.223 -0.030 0.000 2.051 163 L HA -0.179 4.161 4.340 0.000 0.000 0.214 163 L C 2.425 179.281 176.870 -0.023 0.000 1.076 163 L CA 2.470 57.298 54.840 -0.020 0.000 0.758 163 L CB -0.515 41.538 42.059 -0.011 0.000 0.890 163 L HN 0.932 nan 8.230 nan 0.000 0.433 164 E N -0.385 119.800 120.200 -0.025 0.000 2.049 164 E HA -0.298 4.052 4.350 0.000 0.000 0.198 164 E C 2.139 178.721 176.600 -0.030 0.000 1.007 164 E CA 1.802 58.188 56.400 -0.023 0.000 0.809 164 E CB -0.075 29.613 29.700 -0.021 0.000 0.749 164 E HN 0.452 nan 8.360 nan 0.000 0.450 165 Q N -0.178 119.597 119.800 -0.040 0.000 2.224 165 Q HA -0.088 4.252 4.340 0.000 0.000 0.203 165 Q C 2.185 178.152 176.000 -0.056 0.000 0.970 165 Q CA 0.763 56.537 55.803 -0.049 0.000 0.865 165 Q CB -0.157 28.540 28.738 -0.067 0.000 0.922 165 Q HN 0.423 nan 8.270 nan 0.000 0.445 166 I N 0.499 121.042 120.570 -0.045 0.000 2.163 166 I HA -0.169 4.001 4.170 0.000 0.000 0.240 166 I C 2.215 178.303 176.117 -0.049 0.000 1.081 166 I CA 1.162 62.446 61.300 -0.026 0.000 1.353 166 I CB -1.437 36.563 38.000 -0.001 0.000 1.054 166 I HN 0.042 nan 8.210 nan 0.000 0.407 167 A N 0.751 123.550 122.820 -0.034 0.000 1.917 167 A HA -0.284 4.036 4.320 0.000 0.000 0.219 167 A C 2.454 180.015 177.584 -0.039 0.000 1.182 167 A CA 2.176 54.194 52.037 -0.031 0.000 0.633 167 A CB -0.668 18.319 19.000 -0.021 0.000 0.819 167 A HN 0.407 nan 8.150 nan 0.000 0.448 168 K N -0.798 119.577 120.400 -0.043 0.000 2.057 168 K HA -0.193 4.127 4.320 0.000 0.000 0.207 168 K C 1.215 177.774 176.600 -0.068 0.000 1.049 168 K CA 1.689 57.955 56.287 -0.036 0.000 0.931 168 K CB -0.186 32.300 32.500 -0.025 0.000 0.714 168 K HN 0.378 nan 8.250 nan 0.000 0.440 169 D N -0.253 120.049 120.400 -0.164 0.000 2.183 169 D HA -0.098 4.542 4.640 0.000 0.000 0.203 169 D C 1.644 177.764 176.300 -0.300 0.000 0.969 169 D CA 1.619 55.369 54.000 -0.417 0.000 0.842 169 D CB -0.079 40.268 40.800 -0.755 0.000 0.957 169 D HN 0.431 nan 8.370 nan 0.000 0.484 170 T N -2.264 112.199 114.554 -0.151 0.000 3.107 170 T HA 0.008 4.358 4.350 0.000 0.000 0.249 170 T C 1.330 176.032 174.700 0.003 0.000 1.096 170 T CA 0.131 62.203 62.100 -0.047 0.000 1.012 170 T CB 0.323 69.176 68.868 -0.024 0.000 0.977 170 T HN -0.176 nan 8.240 nan 0.000 0.527 171 D N 2.060 122.457 120.400 -0.005 0.000 2.133 171 D HA -0.114 4.526 4.640 0.000 0.000 0.192 171 D C 0.985 177.294 176.300 0.015 0.000 1.001 171 D CA 1.311 55.313 54.000 0.003 0.000 0.844 171 D CB 0.236 41.042 40.800 0.011 0.000 0.944 171 D HN 0.533 nan 8.370 nan 0.000 0.447 172 R N -0.562 119.971 120.500 0.055 0.000 2.888 172 R HA 0.327 4.667 4.340 0.000 0.000 0.264 172 R C -1.079 175.293 176.300 0.119 0.000 1.045 172 R CA -0.961 55.180 56.100 0.069 0.000 0.962 172 R CB 0.781 31.123 30.300 0.071 0.000 1.210 172 R HN -0.097 nan 8.270 nan 0.000 0.479 173 D N 1.307 121.775 120.400 0.113 0.000 2.586 173 D HA -0.091 4.549 4.640 0.000 0.000 0.234 173 D C -1.013 175.314 176.300 0.046 0.000 1.132 173 D CA 1.108 55.135 54.000 0.046 0.000 0.860 173 D CB 0.105 40.924 40.800 0.032 0.000 1.159 173 D HN 0.192 nan 8.370 nan 0.000 0.490 174 F N 3.683 123.489 119.950 -0.241 0.000 2.366 174 F HA 0.273 4.800 4.527 0.000 0.000 0.366 174 F C -1.017 174.611 175.800 -0.286 0.000 1.096 174 F CA -0.811 57.079 58.000 -0.183 0.000 1.060 174 F CB 0.300 39.200 39.000 -0.168 0.000 1.282 174 F HN 0.202 nan 8.300 nan 0.000 0.450 175 Y N 5.468 125.604 120.300 -0.273 0.000 2.320 175 Y HA 0.656 5.206 4.550 0.000 0.000 0.324 175 Y C 0.171 175.891 175.900 -0.299 0.000 1.190 175 Y CA -0.434 57.541 58.100 -0.208 0.000 1.215 175 Y CB 1.436 39.811 38.460 -0.142 0.000 1.221 175 Y HN 0.391 nan 8.280 nan 0.000 0.486 176 M N 1.540 121.139 119.600 -0.000 0.000 2.520 176 M HA 0.330 4.810 4.480 0.000 0.000 0.283 176 M C -0.619 175.690 176.300 0.014 0.000 1.237 176 M CA -0.909 54.366 55.300 -0.042 0.000 0.885 176 M CB 2.495 35.067 32.600 -0.048 0.000 1.727 176 M HN 0.670 nan 8.290 nan 0.000 0.468 177 S N 0.820 116.524 115.700 0.006 0.000 2.624 177 S HA 0.572 5.042 4.470 0.000 0.000 0.263 177 S C 1.069 175.680 174.600 0.018 0.000 1.287 177 S CA -0.096 58.113 58.200 0.015 0.000 0.990 177 S CB 1.216 64.421 63.200 0.007 0.000 0.950 177 S HN 0.801 nan 8.310 nan 0.000 0.561 178 A N 1.211 124.038 122.820 0.011 0.000 1.908 178 A HA -0.107 4.213 4.320 0.000 0.000 0.218 178 A C 2.197 179.793 177.584 0.019 0.000 1.181 178 A CA 1.577 53.622 52.037 0.013 0.000 0.627 178 A CB -0.885 18.112 19.000 -0.005 0.000 0.818 178 A HN 0.794 nan 8.150 nan 0.000 0.445 179 K N 0.160 120.565 120.400 0.009 0.000 2.026 179 K HA -0.171 4.149 4.320 0.000 0.000 0.208 179 K C 1.815 178.441 176.600 0.044 0.000 1.048 179 K CA 1.978 58.276 56.287 0.019 0.000 0.929 179 K CB -0.350 32.154 32.500 0.007 0.000 0.713 179 K HN 0.691 nan 8.250 nan 0.000 0.439 180 E N -0.117 120.111 120.200 0.046 0.000 2.153 180 E HA -0.140 4.210 4.350 0.000 0.000 0.194 180 E C 1.900 178.572 176.600 0.120 0.000 0.988 180 E CA 0.900 57.347 56.400 0.079 0.000 0.811 180 E CB -0.081 29.651 29.700 0.053 0.000 0.746 180 E HN 0.361 nan 8.360 nan 0.000 0.466 181 A N 1.802 124.671 122.820 0.083 0.000 1.933 181 A HA -0.189 4.131 4.320 0.000 0.000 0.218 181 A C 2.113 179.773 177.584 0.127 0.000 1.175 181 A CA 1.147 53.241 52.037 0.095 0.000 0.628 181 A CB -0.231 18.797 19.000 0.047 0.000 0.814 181 A HN -0.038 nan 8.150 nan 0.000 0.444 182 K N 0.211 120.663 120.400 0.088 0.000 2.062 182 K HA -0.118 4.202 4.320 0.000 0.000 0.205 182 K C 1.757 178.405 176.600 0.079 0.000 1.051 182 K CA 1.659 57.987 56.287 0.068 0.000 0.941 182 K CB -0.269 32.261 32.500 0.049 0.000 0.719 182 K HN 0.652 nan 8.250 nan 0.000 0.440 183 E N -0.797 119.461 120.200 0.096 0.000 2.110 183 E HA -0.212 4.138 4.350 0.000 0.000 0.193 183 E C 1.919 178.586 176.600 0.112 0.000 0.988 183 E CA 1.223 57.677 56.400 0.091 0.000 0.804 183 E CB -0.219 29.542 29.700 0.101 0.000 0.745 183 E HN 0.300 nan 8.360 nan 0.000 0.458 184 Y N -0.051 120.272 120.300 0.038 0.000 2.242 184 Y HA -0.111 4.439 4.550 0.000 0.000 0.291 184 Y C 1.587 177.490 175.900 0.005 0.000 1.137 184 Y CA 1.729 59.852 58.100 0.038 0.000 1.181 184 Y CB 0.376 38.879 38.460 0.072 0.000 0.989 184 Y HN 0.136 nan 8.280 nan 0.000 0.527 185 G N -1.233 107.639 108.800 0.120 0.000 2.154 185 G HA2 -0.219 3.741 3.960 0.000 0.000 0.186 185 G HA3 -0.219 3.741 3.960 0.000 0.000 0.186 185 G C 0.784 175.715 174.900 0.051 0.000 1.000 185 G CA 0.264 45.382 45.100 0.030 0.000 0.664 185 G HN 0.367 nan 8.290 nan 0.000 0.513 186 L N 0.199 121.489 121.223 0.112 0.000 2.209 186 L HA 0.382 4.722 4.340 0.000 0.000 0.207 186 L C 1.707 178.567 176.870 -0.017 0.000 1.094 186 L CA 1.250 56.120 54.840 0.050 0.000 0.790 186 L CB -0.202 41.898 42.059 0.067 0.000 0.932 186 L HN 0.590 nan 8.230 nan 0.000 0.447 187 I N -5.065 115.500 120.570 -0.008 0.000 2.846 187 I HA 0.350 4.520 4.170 0.000 0.000 0.307 187 I C -0.203 175.883 176.117 -0.052 0.000 1.053 187 I CA -0.747 60.523 61.300 -0.050 0.000 1.050 187 I CB 1.947 39.938 38.000 -0.015 0.000 1.239 187 I HN -0.174 nan 8.210 nan 0.000 0.439 188 D N 1.634 121.966 120.400 -0.112 0.000 2.366 188 D HA 0.115 4.755 4.640 0.000 0.000 0.205 188 D C 0.128 176.432 176.300 0.007 0.000 1.022 188 D CA 0.872 54.823 54.000 -0.082 0.000 0.868 188 D CB 0.756 41.458 40.800 -0.164 0.000 0.953 188 D HN 0.531 nan 8.370 nan 0.000 0.514 189 K N 0.206 120.650 120.400 0.074 0.000 2.610 189 K HA 0.292 4.612 4.320 0.000 0.000 0.278 189 K C -2.061 174.657 176.600 0.197 0.000 0.964 189 K CA -0.515 55.878 56.287 0.177 0.000 0.859 189 K CB 2.241 34.932 32.500 0.320 0.000 1.434 189 K HN -0.313 nan 8.250 nan 0.000 0.410 190 V N 4.246 124.229 119.914 0.116 0.000 2.357 190 V HA 0.340 4.460 4.120 0.000 0.000 0.284 190 V C -0.121 175.994 176.094 0.034 0.000 1.018 190 V CA -0.850 61.491 62.300 0.069 0.000 0.841 190 V CB 1.191 33.027 31.823 0.022 0.000 0.991 190 V HN 0.625 nan 8.190 nan 0.000 0.437 191 L N 4.979 126.207 121.223 0.009 0.000 2.485 191 L HA 0.208 4.548 4.340 0.000 0.000 0.279 191 L C 0.758 177.609 176.870 -0.031 0.000 1.124 191 L CA -0.007 54.805 54.840 -0.046 0.000 0.888 191 L CB 0.177 42.175 42.059 -0.102 0.000 1.217 191 L HN 0.630 nan 8.230 nan 0.000 0.464 192 Q N 0.000 119.784 119.800 -0.026 0.000 2.315 192 Q HA 0.000 4.340 4.340 0.000 0.000 0.214 192 Q CA 0.000 55.790 55.803 -0.021 0.000 1.022 192 Q CB 0.000 28.730 28.738 -0.013 0.000 1.108 192 Q HN 0.000 nan 8.270 nan 0.000 0.481