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 2zl3_1_G 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 0.000 176.268 176.300 -0.053 0.000 2.045 20 D CA 0.000 53.992 54.000 -0.013 0.000 0.868 20 D CB 0.000 40.820 40.800 0.033 0.000 0.688 21 I N 3.467 123.948 120.570 -0.148 0.000 2.163 21 I HA -0.183 3.987 4.170 0.000 0.000 0.243 21 I C 1.163 177.127 176.117 -0.254 0.000 1.085 21 I CA 1.754 62.896 61.300 -0.264 0.000 1.347 21 I CB -0.224 37.502 38.000 -0.457 0.000 1.044 21 I HN 0.588 nan 8.210 nan 0.000 0.408 22 Y N 0.264 120.549 120.300 -0.025 0.000 2.242 22 Y HA -0.142 4.408 4.550 0.000 0.000 0.291 22 Y C 2.799 178.688 175.900 -0.019 0.000 1.137 22 Y CA 1.445 59.530 58.100 -0.025 0.000 1.181 22 Y CB -1.202 37.246 38.460 -0.020 0.000 0.989 22 Y HN 0.128 nan 8.280 nan 0.000 0.527 23 S N -0.115 115.658 115.700 0.122 0.000 2.356 23 S HA -0.185 4.285 4.470 0.000 0.000 0.223 23 S C 2.175 176.798 174.600 0.038 0.000 1.032 23 S CA 1.111 59.345 58.200 0.058 0.000 1.005 23 S CB -0.262 62.954 63.200 0.027 0.000 0.867 23 S HN 0.287 nan 8.310 nan 0.000 0.449 24 R N 0.932 121.438 120.500 0.011 0.000 2.096 24 R HA 0.005 4.345 4.340 0.000 0.000 0.235 24 R C 2.037 178.344 176.300 0.011 0.000 1.127 24 R CA 1.010 57.112 56.100 0.004 0.000 0.968 24 R CB -0.908 29.378 30.300 -0.023 0.000 0.861 24 R HN 0.320 nan 8.270 nan 0.000 0.440 25 L N 0.839 122.064 121.223 0.004 0.000 2.017 25 L HA -0.151 4.189 4.340 0.000 0.000 0.208 25 L C 2.404 179.303 176.870 0.050 0.000 1.073 25 L CA 1.226 56.069 54.840 0.006 0.000 0.745 25 L CB -0.973 41.082 42.059 -0.007 0.000 0.894 25 L HN 0.172 nan 8.230 nan 0.000 0.432 26 L N -0.171 121.101 121.223 0.083 0.000 2.189 26 L HA -0.223 4.117 4.340 0.000 0.000 0.214 26 L C 2.432 179.388 176.870 0.144 0.000 1.097 26 L CA 1.699 56.612 54.840 0.121 0.000 0.764 26 L CB -0.841 41.289 42.059 0.118 0.000 0.900 26 L HN 0.229 nan 8.230 nan 0.000 0.436 27 K N -0.332 120.135 120.400 0.111 0.000 2.280 27 K HA -0.154 4.166 4.320 0.000 0.000 0.202 27 K C 0.368 177.017 176.600 0.081 0.000 1.047 27 K CA 1.348 57.702 56.287 0.111 0.000 0.942 27 K CB -0.217 32.327 32.500 0.073 0.000 0.739 27 K HN 0.446 nan 8.250 nan 0.000 0.457 28 D N 0.869 121.308 120.400 0.065 0.000 2.427 28 D HA 0.090 4.730 4.640 0.000 0.000 0.224 28 D C -0.217 176.120 176.300 0.062 0.000 1.157 28 D CA -0.075 53.954 54.000 0.049 0.000 0.828 28 D CB 0.245 41.064 40.800 0.031 0.000 0.974 28 D HN 0.157 nan 8.370 nan 0.000 0.498 29 R N -0.119 120.429 120.500 0.081 0.000 3.776 29 R HA -0.166 4.174 4.340 0.000 0.000 0.312 29 R C -0.274 176.092 176.300 0.111 0.000 1.181 29 R CA 0.462 56.614 56.100 0.088 0.000 0.836 29 R CB -2.479 27.856 30.300 0.059 0.000 1.324 29 R HN 0.297 nan 8.270 nan 0.000 0.501 30 I N 1.452 122.086 120.570 0.107 0.000 2.328 30 I HA 0.285 4.455 4.170 0.000 0.000 0.287 30 I C 0.376 176.562 176.117 0.115 0.000 1.012 30 I CA -0.799 60.567 61.300 0.110 0.000 1.195 30 I CB 1.764 39.776 38.000 0.021 0.000 1.350 30 I HN -0.181 nan 8.210 nan 0.000 0.464 31 V N 7.486 127.496 119.914 0.159 0.000 2.667 31 V HA 0.514 4.634 4.120 0.000 0.000 0.308 31 V C -0.089 176.102 176.094 0.162 0.000 1.048 31 V CA -0.659 61.726 62.300 0.142 0.000 0.928 31 V CB 2.300 34.205 31.823 0.137 0.000 1.004 31 V HN 0.459 nan 8.190 nan 0.000 0.444 32 L N 4.685 125.973 121.223 0.109 0.000 2.362 32 L HA 0.604 4.944 4.340 0.000 0.000 0.275 32 L C -1.027 175.881 176.870 0.063 0.000 0.998 32 L CA -0.706 54.200 54.840 0.111 0.000 0.820 32 L CB 1.880 43.989 42.059 0.084 0.000 1.270 32 L HN 0.441 nan 8.230 nan 0.000 0.415 33 L N 2.831 124.107 121.223 0.088 0.000 2.324 33 L HA 0.542 4.882 4.340 0.000 0.000 0.274 33 L C -0.386 176.514 176.870 0.050 0.000 1.012 33 L CA 0.315 55.189 54.840 0.056 0.000 0.859 33 L CB 1.387 43.488 42.059 0.070 0.000 1.224 33 L HN 0.572 nan 8.230 nan 0.000 0.429 34 S N 3.537 119.247 115.700 0.018 0.000 2.503 34 S HA 0.923 5.393 4.470 0.000 0.000 0.301 34 S C 0.147 174.753 174.600 0.010 0.000 1.087 34 S CA 0.369 58.581 58.200 0.021 0.000 1.042 34 S CB 0.968 64.175 63.200 0.012 0.000 1.043 34 S HN 1.633 nan 8.310 nan 0.000 0.489 35 G N 3.539 112.350 108.800 0.019 0.000 2.642 35 G HA2 -0.158 3.802 3.960 0.000 0.000 0.231 35 G HA3 -0.158 3.802 3.960 0.000 0.000 0.231 35 G C -0.839 174.070 174.900 0.015 0.000 1.338 35 G CA -0.350 44.759 45.100 0.015 0.000 0.883 35 G HN 0.825 nan 8.290 nan 0.000 0.570 36 E N -0.218 119.990 120.200 0.013 0.000 2.360 36 E HA 0.363 4.713 4.350 0.000 0.000 0.269 36 E C 0.375 176.984 176.600 0.015 0.000 1.022 36 E CA 0.027 56.436 56.400 0.015 0.000 0.887 36 E CB 0.856 30.564 29.700 0.014 0.000 0.990 36 E HN 0.421 nan 8.360 nan 0.000 0.426 37 I N 3.417 123.999 120.570 0.019 0.000 2.396 37 I HA 0.160 4.330 4.170 0.000 0.000 0.292 37 I C 0.120 176.249 176.117 0.020 0.000 0.999 37 I CA -0.352 60.962 61.300 0.023 0.000 1.310 37 I CB 0.636 38.656 38.000 0.034 0.000 1.404 37 I HN 0.608 nan 8.210 nan 0.000 0.496 38 N N 2.408 121.119 118.700 0.018 0.000 3.277 38 N HA 0.244 4.984 4.740 0.000 0.000 0.278 38 N C -0.269 175.250 175.510 0.016 0.000 1.544 38 N CA -0.726 52.333 53.050 0.015 0.000 0.869 38 N CB 0.422 38.915 38.487 0.010 0.000 1.584 38 N HN 0.245 nan 8.380 nan 0.000 0.564 39 D N -0.363 120.045 120.400 0.012 0.000 2.117 39 D HA -0.147 4.493 4.640 0.000 0.000 0.197 39 D C 1.496 177.803 176.300 0.012 0.000 0.987 39 D CA 1.669 55.677 54.000 0.013 0.000 0.829 39 D CB -0.416 40.389 40.800 0.009 0.000 0.961 39 D HN 0.486 nan 8.370 nan 0.000 0.460 40 S N -0.090 115.614 115.700 0.007 0.000 2.353 40 S HA -0.144 4.326 4.470 0.000 0.000 0.222 40 S C 2.155 176.757 174.600 0.002 0.000 1.035 40 S CA 1.350 59.552 58.200 0.003 0.000 1.025 40 S CB -0.353 62.846 63.200 -0.001 0.000 0.902 40 S HN 0.060 nan 8.310 nan 0.000 0.440 41 V N 2.285 122.201 119.914 0.003 0.000 2.343 41 V HA -0.110 4.010 4.120 0.000 0.000 0.247 41 V C 2.889 178.992 176.094 0.014 0.000 1.051 41 V CA 1.732 64.032 62.300 0.001 0.000 1.036 41 V CB -1.466 30.358 31.823 0.003 0.000 0.654 41 V HN 0.624 nan 8.190 nan 0.000 0.451 42 A N -0.199 122.635 122.820 0.023 0.000 1.908 42 A HA -0.226 4.094 4.320 0.000 0.000 0.218 42 A C 2.492 180.098 177.584 0.036 0.000 1.181 42 A CA 2.332 54.391 52.037 0.037 0.000 0.627 42 A CB -0.773 18.250 19.000 0.040 0.000 0.818 42 A HN 0.505 nan 8.150 nan 0.000 0.445 43 S N -0.417 115.299 115.700 0.026 0.000 2.382 43 S HA -0.159 4.311 4.470 0.000 0.000 0.228 43 S C 2.317 176.933 174.600 0.028 0.000 1.027 43 S CA 1.441 59.657 58.200 0.027 0.000 0.991 43 S CB -0.386 62.825 63.200 0.018 0.000 0.823 43 S HN 0.753 nan 8.310 nan 0.000 0.469 44 S N 1.574 117.284 115.700 0.017 0.000 2.343 44 S HA -0.100 4.370 4.470 0.000 0.000 0.219 44 S C 1.869 176.487 174.600 0.030 0.000 1.033 44 S CA 1.115 59.321 58.200 0.010 0.000 1.014 44 S CB -0.469 62.725 63.200 -0.010 0.000 0.915 44 S HN 0.339 nan 8.310 nan 0.000 0.435 45 I N 1.692 122.284 120.570 0.037 0.000 2.151 45 I HA -0.124 4.046 4.170 0.000 0.000 0.243 45 I C 2.540 178.704 176.117 0.077 0.000 1.080 45 I CA 1.130 62.466 61.300 0.059 0.000 1.339 45 I CB -1.674 36.364 38.000 0.063 0.000 1.039 45 I HN 0.225 nan 8.210 nan 0.000 0.409 46 V N 1.270 121.228 119.914 0.073 0.000 2.392 46 V HA -0.279 3.841 4.120 0.000 0.000 0.249 46 V C 2.774 178.926 176.094 0.097 0.000 1.059 46 V CA 1.860 64.211 62.300 0.086 0.000 1.051 46 V CB -0.881 30.986 31.823 0.073 0.000 0.658 46 V HN 0.493 nan 8.190 nan 0.000 0.455 47 A N -1.066 121.803 122.820 0.082 0.000 1.898 47 A HA -0.252 4.068 4.320 0.000 0.000 0.216 47 A C 2.128 179.796 177.584 0.140 0.000 1.181 47 A CA 1.686 53.779 52.037 0.092 0.000 0.620 47 A CB -0.405 18.627 19.000 0.053 0.000 0.819 47 A HN 0.624 nan 8.150 nan 0.000 0.442 48 Q N -0.386 119.490 119.800 0.127 0.000 2.167 48 Q HA -0.046 4.294 4.340 0.000 0.000 0.202 48 Q C 2.031 178.160 176.000 0.214 0.000 0.970 48 Q CA 1.194 57.112 55.803 0.190 0.000 0.855 48 Q CB -0.301 28.518 28.738 0.134 0.000 0.911 48 Q HN 0.661 nan 8.270 nan 0.000 0.438 49 L N 0.198 121.510 121.223 0.148 0.000 2.056 49 L HA -0.171 4.169 4.340 0.000 0.000 0.207 49 L C 2.253 179.182 176.870 0.099 0.000 1.078 49 L CA 0.922 55.831 54.840 0.115 0.000 0.749 49 L CB -0.349 41.774 42.059 0.106 0.000 0.901 49 L HN 0.265 nan 8.230 nan 0.000 0.433 50 L N -1.323 119.974 121.223 0.123 0.000 2.141 50 L HA -0.219 4.121 4.340 0.000 0.000 0.209 50 L C 2.524 179.457 176.870 0.106 0.000 1.094 50 L CA 0.980 55.882 54.840 0.103 0.000 0.763 50 L CB -0.452 41.683 42.059 0.127 0.000 0.908 50 L HN 0.207 nan 8.230 nan 0.000 0.437 51 F N 0.799 120.766 119.950 0.028 0.000 2.128 51 F HA -0.160 4.367 4.527 0.000 0.000 0.295 51 F C 2.152 177.962 175.800 0.017 0.000 1.100 51 F CA 1.408 59.421 58.000 0.022 0.000 1.260 51 F CB -0.261 38.754 39.000 0.025 0.000 1.009 51 F HN -0.157 nan 8.300 nan 0.000 0.476 52 L N 0.367 121.484 121.223 -0.178 0.000 2.012 52 L HA -0.226 4.114 4.340 0.000 0.000 0.210 52 L C 2.610 179.339 176.870 -0.235 0.000 1.073 52 L CA 2.035 56.713 54.840 -0.270 0.000 0.748 52 L CB -0.992 41.051 42.059 -0.027 0.000 0.891 52 L HN 0.297 nan 8.230 nan 0.000 0.431 53 E N 0.644 120.764 120.200 -0.132 0.000 2.085 53 E HA -0.275 4.075 4.350 0.000 0.000 0.194 53 E C 2.159 178.670 176.600 -0.147 0.000 0.994 53 E CA 1.399 57.728 56.400 -0.119 0.000 0.801 53 E CB -0.017 29.626 29.700 -0.096 0.000 0.743 53 E HN 0.463 nan 8.360 nan 0.000 0.453 54 A N 0.628 123.349 122.820 -0.165 0.000 2.015 54 A HA -0.173 4.147 4.320 0.000 0.000 0.219 54 A C 1.941 179.404 177.584 -0.202 0.000 1.163 54 A CA 1.607 53.554 52.037 -0.149 0.000 0.646 54 A CB -0.354 18.584 19.000 -0.103 0.000 0.806 54 A HN 0.275 nan 8.150 nan 0.000 0.448 55 E N -0.611 119.387 120.200 -0.337 0.000 2.371 55 E HA -0.007 4.343 4.350 0.000 0.000 0.194 55 E C -0.556 175.931 176.600 -0.190 0.000 1.012 55 E CA 0.653 56.855 56.400 -0.330 0.000 0.860 55 E CB 0.286 29.640 29.700 -0.577 0.000 0.811 55 E HN 0.387 nan 8.360 nan 0.000 0.502 56 D N -1.472 118.835 120.400 -0.156 0.000 2.842 56 D HA -0.017 4.623 4.640 0.000 0.000 0.178 56 D C -2.526 173.723 176.300 -0.085 0.000 1.244 56 D CA -0.496 53.444 54.000 -0.100 0.000 1.403 56 D CB 0.569 41.320 40.800 -0.082 0.000 1.293 56 D HN -0.060 nan 8.370 nan 0.000 0.680 57 P HA -0.018 nan 4.420 nan 0.000 0.261 57 P C 0.591 177.859 177.300 -0.053 0.000 1.297 57 P CA 0.503 63.559 63.100 -0.073 0.000 0.757 57 P CB 0.700 32.352 31.700 -0.080 0.000 1.149 58 E N 0.439 120.613 120.200 -0.045 0.000 2.176 58 E HA 0.110 4.460 4.350 0.000 0.000 0.194 58 E C 0.689 177.276 176.600 -0.020 0.000 0.947 58 E CA 0.288 56.670 56.400 -0.030 0.000 0.960 58 E CB -0.411 29.273 29.700 -0.027 0.000 1.002 58 E HN 0.295 nan 8.360 nan 0.000 0.479 59 K N 2.108 122.497 120.400 -0.019 0.000 2.494 59 K HA -0.008 4.312 4.320 0.000 0.000 0.273 59 K C 0.041 176.642 176.600 0.003 0.000 0.970 59 K CA 0.232 56.516 56.287 -0.006 0.000 0.963 59 K CB 0.200 32.696 32.500 -0.007 0.000 0.913 59 K HN 0.067 nan 8.250 nan 0.000 0.502 60 D N 0.994 121.406 120.400 0.019 0.000 2.377 60 D HA 0.276 4.916 4.640 0.000 0.000 0.245 60 D C 0.243 176.570 176.300 0.044 0.000 1.196 60 D CA 0.009 54.029 54.000 0.034 0.000 0.962 60 D CB 0.672 41.504 40.800 0.053 0.000 1.127 60 D HN 0.254 nan 8.370 nan 0.000 0.471 61 I N -0.366 120.239 120.570 0.059 0.000 2.569 61 I HA 0.386 4.556 4.170 0.000 0.000 0.296 61 I C 0.470 176.653 176.117 0.110 0.000 1.028 61 I CA -0.855 60.492 61.300 0.078 0.000 1.082 61 I CB 2.279 40.321 38.000 0.070 0.000 1.264 61 I HN 0.233 nan 8.210 nan 0.000 0.429 62 G N 5.914 114.805 108.800 0.153 0.000 2.716 62 G HA2 0.499 4.459 3.960 0.000 0.000 0.333 62 G HA3 0.499 4.459 3.960 0.000 0.000 0.333 62 G C -1.090 173.980 174.900 0.283 0.000 1.168 62 G CA -0.330 44.899 45.100 0.215 0.000 1.064 62 G HN 0.386 nan 8.290 nan 0.000 0.479 63 L N 3.481 124.814 121.223 0.183 0.000 2.282 63 L HA 0.507 4.847 4.340 0.000 0.000 0.287 63 L C -1.050 175.918 176.870 0.164 0.000 1.075 63 L CA -1.205 53.748 54.840 0.187 0.000 0.839 63 L CB -0.248 41.880 42.059 0.115 0.000 1.219 63 L HN 0.422 nan 8.230 nan 0.000 0.434 64 Y N 5.795 126.138 120.300 0.071 0.000 2.365 64 Y HA 0.446 4.996 4.550 0.000 0.000 0.340 64 Y C 0.177 176.111 175.900 0.056 0.000 1.016 64 Y CA -0.250 57.890 58.100 0.067 0.000 1.196 64 Y CB 0.706 39.207 38.460 0.068 0.000 1.167 64 Y HN 0.434 nan 8.280 nan 0.000 0.509 65 I N 3.824 124.466 120.570 0.121 0.000 2.389 65 I HA 0.293 4.463 4.170 0.000 0.000 0.288 65 I C -0.437 175.727 176.117 0.079 0.000 0.999 65 I CA -0.662 60.691 61.300 0.087 0.000 1.129 65 I CB 1.433 39.459 38.000 0.044 0.000 1.288 65 I HN 0.509 nan 8.210 nan 0.000 0.444 66 N N 4.479 123.226 118.700 0.078 0.000 2.675 66 N HA 0.336 5.076 4.740 0.000 0.000 0.254 66 N C -1.587 173.952 175.510 0.047 0.000 1.224 66 N CA -0.169 52.920 53.050 0.065 0.000 0.777 66 N CB 1.299 39.834 38.487 0.081 0.000 1.256 66 N HN 0.590 nan 8.380 nan 0.000 0.531 67 S N 2.301 118.021 115.700 0.033 0.000 2.556 67 S HA 0.641 5.111 4.470 0.000 0.000 0.271 67 S C -2.481 172.125 174.600 0.009 0.000 1.135 67 S CA -1.197 57.017 58.200 0.024 0.000 0.858 67 S CB 1.774 64.989 63.200 0.026 0.000 1.114 67 S HN 0.328 nan 8.310 nan 0.000 0.468 68 P HA 0.330 nan 4.420 nan 0.000 0.257 68 P C 0.815 178.101 177.300 -0.022 0.000 1.241 68 P CA 0.761 63.859 63.100 -0.004 0.000 0.816 68 P CB 0.181 31.890 31.700 0.015 0.000 1.150 69 G N -1.148 107.648 108.800 -0.008 0.000 2.342 69 G HA2 0.314 4.274 3.960 0.000 0.000 0.220 69 G HA3 0.314 4.274 3.960 0.000 0.000 0.220 69 G C -0.312 174.598 174.900 0.016 0.000 1.243 69 G CA -0.265 44.832 45.100 -0.005 0.000 1.083 69 G HN 0.557 nan 8.290 nan 0.000 0.500 70 G N -2.570 106.244 108.800 0.023 0.000 2.441 70 G HA2 0.533 4.493 3.960 0.000 0.000 0.222 70 G HA3 0.533 4.493 3.960 0.000 0.000 0.222 70 G C -0.620 174.291 174.900 0.019 0.000 1.254 70 G CA 0.652 45.766 45.100 0.023 0.000 0.959 70 G HN 1.831 nan 8.290 nan 0.000 0.474 71 V N 2.180 122.102 119.914 0.013 0.000 2.572 71 V HA 0.182 4.302 4.120 0.000 0.000 0.291 71 V C 1.970 178.061 176.094 -0.005 0.000 1.039 71 V CA 0.270 62.572 62.300 0.004 0.000 1.055 71 V CB 0.800 32.626 31.823 0.005 0.000 0.969 71 V HN 0.605 nan 8.190 nan 0.000 0.482 72 I N 3.812 124.368 120.570 -0.025 0.000 2.118 72 I HA -0.260 3.910 4.170 0.000 0.000 0.241 72 I C 2.660 178.756 176.117 -0.034 0.000 1.070 72 I CA 2.191 63.456 61.300 -0.058 0.000 1.327 72 I CB -0.452 37.499 38.000 -0.082 0.000 1.034 72 I HN 0.945 nan 8.210 nan 0.000 0.405 73 T N -2.326 112.219 114.554 -0.014 0.000 2.881 73 T HA -0.122 4.228 4.350 0.000 0.000 0.270 73 T C 1.920 176.636 174.700 0.028 0.000 1.068 73 T CA 1.532 63.636 62.100 0.007 0.000 1.131 73 T CB -0.466 68.403 68.868 0.002 0.000 0.871 73 T HN 0.220 nan 8.240 nan 0.000 0.479 74 S N 1.528 117.243 115.700 0.025 0.000 2.356 74 S HA 0.062 4.532 4.470 0.000 0.000 0.223 74 S C 2.441 177.080 174.600 0.066 0.000 1.032 74 S CA 1.117 59.340 58.200 0.038 0.000 1.005 74 S CB -1.096 62.121 63.200 0.029 0.000 0.867 74 S HN 0.769 nan 8.310 nan 0.000 0.449 75 G N 1.741 110.583 108.800 0.069 0.000 2.404 75 G HA2 -0.095 3.865 3.960 0.000 0.000 0.215 75 G HA3 -0.095 3.865 3.960 0.000 0.000 0.215 75 G C 1.337 176.361 174.900 0.207 0.000 1.174 75 G CA 0.476 45.652 45.100 0.126 0.000 0.780 75 G HN 0.411 nan 8.290 nan 0.000 0.537 76 L N 0.840 122.167 121.223 0.173 0.000 2.079 76 L HA -0.146 4.194 4.340 0.000 0.000 0.210 76 L C 3.120 180.111 176.870 0.201 0.000 1.081 76 L CA 1.377 56.377 54.840 0.268 0.000 0.752 76 L CB -0.521 41.631 42.059 0.154 0.000 0.896 76 L HN 0.393 nan 8.230 nan 0.000 0.433 77 S N 0.456 116.226 115.700 0.117 0.000 2.359 77 S HA -0.212 4.258 4.470 0.000 0.000 0.223 77 S C 1.941 176.599 174.600 0.096 0.000 1.039 77 S CA 1.524 59.767 58.200 0.072 0.000 1.042 77 S CB -0.220 63.012 63.200 0.053 0.000 0.915 77 S HN 0.318 nan 8.310 nan 0.000 0.439 78 I N 0.187 120.838 120.570 0.135 0.000 2.202 78 I HA -0.125 4.045 4.170 0.000 0.000 0.242 78 I C 2.378 178.612 176.117 0.196 0.000 1.091 78 I CA 1.673 63.062 61.300 0.148 0.000 1.368 78 I CB -0.681 37.406 38.000 0.146 0.000 1.058 78 I HN 0.425 nan 8.210 nan 0.000 0.410 79 Y N 2.278 122.646 120.300 0.113 0.000 2.114 79 Y HA -0.344 4.206 4.550 0.000 0.000 0.282 79 Y C 2.174 178.127 175.900 0.089 0.000 1.165 79 Y CA 1.716 59.880 58.100 0.108 0.000 1.148 79 Y CB -0.755 37.827 38.460 0.205 0.000 0.972 79 Y HN 0.209 nan 8.280 nan 0.000 0.504 80 D N -0.556 119.749 120.400 -0.158 0.000 2.097 80 D HA -0.157 4.483 4.640 0.000 0.000 0.195 80 D C 2.137 178.405 176.300 -0.054 0.000 0.989 80 D CA 2.238 56.078 54.000 -0.267 0.000 0.827 80 D CB -0.477 40.215 40.800 -0.179 0.000 0.966 80 D HN 0.436 nan 8.370 nan 0.000 0.456 81 T N 1.006 115.587 114.554 0.045 0.000 2.720 81 T HA -0.154 4.196 4.350 0.000 0.000 0.268 81 T C 2.163 176.953 174.700 0.150 0.000 1.037 81 T CA 0.974 63.171 62.100 0.161 0.000 1.144 81 T CB -0.167 68.788 68.868 0.145 0.000 0.864 81 T HN 0.147 nan 8.240 nan 0.000 0.444 82 M N 1.385 121.047 119.600 0.103 0.000 2.082 82 M HA -0.136 4.344 4.480 0.000 0.000 0.258 82 M C 2.059 178.396 176.300 0.062 0.000 1.069 82 M CA 1.518 56.871 55.300 0.089 0.000 1.102 82 M CB -0.386 32.282 32.600 0.114 0.000 1.336 82 M HN 0.169 nan 8.290 nan 0.000 0.404 83 N N -0.682 118.037 118.700 0.033 0.000 2.446 83 N HA -0.061 4.679 4.740 0.000 0.000 0.179 83 N C 1.435 176.991 175.510 0.075 0.000 1.054 83 N CA 0.786 53.847 53.050 0.019 0.000 0.905 83 N CB -0.151 38.305 38.487 -0.051 0.000 0.973 83 N HN 0.269 nan 8.380 nan 0.000 0.448 84 F N 2.793 122.704 119.950 -0.064 0.000 2.206 84 F HA 0.125 4.652 4.527 0.000 0.000 0.298 84 F C 1.110 176.894 175.800 -0.027 0.000 1.090 84 F CA 0.007 57.979 58.000 -0.047 0.000 1.323 84 F CB -0.250 38.724 39.000 -0.044 0.000 1.028 84 F HN -0.165 nan 8.300 nan 0.000 0.492 85 I N -1.387 119.101 120.570 -0.136 0.000 2.886 85 I HA 0.226 4.396 4.170 0.000 0.000 0.299 85 I C 1.731 177.754 176.117 -0.156 0.000 1.044 85 I CA -0.635 60.522 61.300 -0.238 0.000 1.310 85 I CB 0.668 38.605 38.000 -0.105 0.000 1.441 85 I HN -0.018 nan 8.210 nan 0.000 0.578 86 R N 1.437 121.845 120.500 -0.154 0.000 2.062 86 R HA 0.172 4.512 4.340 0.000 0.000 0.229 86 R C -1.455 174.809 176.300 -0.060 0.000 1.128 86 R CA 0.283 56.322 56.100 -0.102 0.000 0.960 86 R CB -1.149 29.089 30.300 -0.103 0.000 0.855 86 R HN 0.593 nan 8.270 nan 0.000 0.432 87 P HA -0.005 nan 4.420 nan 0.000 0.268 87 P C -1.271 176.024 177.300 -0.008 0.000 1.208 87 P CA 0.272 63.357 63.100 -0.026 0.000 0.777 87 P CB 0.418 32.104 31.700 -0.023 0.000 0.875 88 D N 0.854 121.256 120.400 0.004 0.000 2.317 88 D HA 0.132 4.772 4.640 0.000 0.000 0.252 88 D C -0.430 175.887 176.300 0.029 0.000 1.174 88 D CA 0.083 54.092 54.000 0.014 0.000 0.866 88 D CB 0.472 41.282 40.800 0.017 0.000 1.127 88 D HN -0.069 nan 8.370 nan 0.000 0.467 89 V N 2.718 122.651 119.914 0.032 0.000 2.353 89 V HA 0.129 4.249 4.120 0.000 0.000 0.264 89 V C 0.683 176.802 176.094 0.042 0.000 1.049 89 V CA -0.452 61.876 62.300 0.047 0.000 0.896 89 V CB 1.112 32.968 31.823 0.054 0.000 1.025 89 V HN 0.434 nan 8.190 nan 0.000 0.475 90 S N 4.482 120.221 115.700 0.065 0.000 2.537 90 S HA 0.540 5.010 4.470 0.000 0.000 0.275 90 S C 0.266 174.897 174.600 0.051 0.000 1.272 90 S CA -0.460 57.786 58.200 0.076 0.000 1.050 90 S CB 0.794 64.105 63.200 0.184 0.000 0.961 90 S HN 0.929 nan 8.310 nan 0.000 0.496 91 T N 2.723 117.279 114.554 0.003 0.000 2.794 91 T HA 0.706 5.056 4.350 0.000 0.000 0.280 91 T C -0.622 174.051 174.700 -0.045 0.000 0.987 91 T CA -0.723 61.359 62.100 -0.031 0.000 0.993 91 T CB 0.666 69.506 68.868 -0.047 0.000 0.939 91 T HN 0.369 nan 8.240 nan 0.000 0.449 92 I N 2.375 122.838 120.570 -0.180 0.000 2.436 92 I HA 0.392 4.562 4.170 0.000 0.000 0.289 92 I C -0.031 175.988 176.117 -0.164 0.000 1.010 92 I CA -0.706 60.434 61.300 -0.265 0.000 1.098 92 I CB 1.706 39.183 38.000 -0.873 0.000 1.266 92 I HN 0.906 nan 8.210 nan 0.000 0.434 93 C N 8.852 128.117 119.300 -0.059 0.000 2.255 93 C HA 0.785 5.245 4.460 0.000 0.000 0.326 93 C C 0.048 175.054 174.990 0.026 0.000 1.258 93 C CA -0.558 58.454 59.018 -0.009 0.000 1.676 93 C CB -1.365 26.369 27.740 -0.011 0.000 2.314 93 C HN 0.707 nan 8.230 nan 0.000 0.509 94 I N 5.017 125.628 120.570 0.068 0.000 2.509 94 I HA 0.809 4.979 4.170 0.000 0.000 0.293 94 I C 0.682 176.848 176.117 0.082 0.000 1.020 94 I CA 0.214 61.572 61.300 0.096 0.000 1.088 94 I CB 1.663 39.760 38.000 0.161 0.000 1.267 94 I HN 0.910 nan 8.210 nan 0.000 0.430 95 G N 5.160 114.005 108.800 0.076 0.000 5.426 95 G HA2 -0.281 3.679 3.960 0.000 0.000 0.297 95 G HA3 -0.281 3.679 3.960 0.000 0.000 0.297 95 G C -0.023 174.909 174.900 0.054 0.000 1.422 95 G CA 0.763 45.902 45.100 0.065 0.000 0.938 95 G HN 1.281 nan 8.290 nan 0.000 0.754 96 Q N -1.482 118.344 119.800 0.044 0.000 2.647 96 Q HA 0.707 5.047 4.340 0.000 0.000 0.283 96 Q C -1.031 174.975 176.000 0.012 0.000 0.943 96 Q CA -0.211 55.610 55.803 0.029 0.000 0.813 96 Q CB 1.379 30.141 28.738 0.041 0.000 1.477 96 Q HN 2.069 nan 8.270 nan 0.000 0.393 97 A N 0.859 123.669 122.820 -0.016 0.000 2.651 97 A HA 0.859 5.179 4.320 0.000 0.000 0.290 97 A C -1.066 176.469 177.584 -0.082 0.000 1.185 97 A CA 0.088 52.105 52.037 -0.033 0.000 0.746 97 A CB 0.876 19.858 19.000 -0.031 0.000 1.213 97 A HN 1.028 nan 8.150 nan 0.000 0.429 98 A N 1.720 124.481 122.820 -0.099 0.000 2.380 98 A HA 1.007 5.327 4.320 0.000 0.000 0.315 98 A C 0.811 178.263 177.584 -0.221 0.000 1.101 98 A CA 0.327 52.246 52.037 -0.197 0.000 0.771 98 A CB 0.788 19.663 19.000 -0.208 0.000 1.287 98 A HN 2.819 nan 8.150 nan 0.000 0.436 99 A N 1.126 123.716 122.820 -0.383 0.000 5.479 99 A HA -0.263 4.057 4.320 0.000 0.000 0.301 99 A C 1.637 179.160 177.584 -0.102 0.000 1.961 99 A CA 1.706 53.496 52.037 -0.412 0.000 0.716 99 A CB -1.666 17.089 19.000 -0.408 0.000 1.266 99 A HN 1.523 nan 8.150 nan 0.000 0.372 100 M N 0.284 119.865 119.600 -0.033 0.000 2.192 100 M HA -0.157 4.323 4.480 0.000 0.000 0.259 100 M C 2.144 178.497 176.300 0.088 0.000 1.071 100 M CA 2.554 57.877 55.300 0.040 0.000 1.082 100 M CB -2.192 30.423 32.600 0.025 0.000 1.373 100 M HN 1.010 nan 8.290 nan 0.000 0.408 101 G N -0.874 107.939 108.800 0.022 0.000 2.421 101 G HA2 -0.077 3.883 3.960 0.000 0.000 0.216 101 G HA3 -0.077 3.883 3.960 0.000 0.000 0.216 101 G C 1.610 176.518 174.900 0.014 0.000 1.171 101 G CA 1.296 46.408 45.100 0.020 0.000 0.775 101 G HN 0.574 nan 8.290 nan 0.000 0.543 102 A N 0.658 123.469 122.820 -0.015 0.000 1.851 102 A HA -0.017 4.303 4.320 0.000 0.000 0.216 102 A C 2.185 179.783 177.584 0.023 0.000 1.195 102 A CA 1.789 53.811 52.037 -0.024 0.000 0.622 102 A CB -0.860 18.103 19.000 -0.062 0.000 0.831 102 A HN 0.408 nan 8.150 nan 0.000 0.444 103 F N 0.649 120.544 119.950 -0.092 0.000 2.045 103 F HA -0.282 4.245 4.527 0.000 0.000 0.297 103 F C 2.052 177.775 175.800 -0.128 0.000 1.114 103 F CA 2.265 60.199 58.000 -0.110 0.000 1.207 103 F CB -0.427 38.508 39.000 -0.109 0.000 0.964 103 F HN 0.174 nan 8.300 nan 0.000 0.486 104 L N -0.624 120.623 121.223 0.040 0.000 2.046 104 L HA -0.224 4.116 4.340 0.000 0.000 0.208 104 L C 2.466 179.272 176.870 -0.107 0.000 1.077 104 L CA 1.175 55.987 54.840 -0.047 0.000 0.747 104 L CB -0.916 41.191 42.059 0.080 0.000 0.896 104 L HN 0.314 nan 8.230 nan 0.000 0.432 105 L N 0.232 121.412 121.223 -0.072 0.000 2.043 105 L HA -0.243 4.097 4.340 0.000 0.000 0.212 105 L C 2.750 179.542 176.870 -0.130 0.000 1.075 105 L CA 2.324 57.116 54.840 -0.080 0.000 0.752 105 L CB -0.613 41.410 42.059 -0.060 0.000 0.891 105 L HN 0.385 nan 8.230 nan 0.000 0.432 106 S N -2.568 113.023 115.700 -0.180 0.000 2.453 106 S HA -0.143 4.327 4.470 0.000 0.000 0.231 106 S C 1.835 176.284 174.600 -0.252 0.000 1.005 106 S CA 0.802 58.878 58.200 -0.206 0.000 0.949 106 S CB -1.437 61.635 63.200 -0.214 0.000 0.774 106 S HN 0.544 nan 8.310 nan 0.000 0.510 107 C N 2.353 121.463 119.300 -0.317 0.000 2.576 107 C HA 0.404 4.864 4.460 0.000 0.000 0.267 107 C C 1.758 176.704 174.990 -0.073 0.000 1.364 107 C CA -0.800 58.074 59.018 -0.239 0.000 1.723 107 C CB -2.013 25.541 27.740 -0.310 0.000 1.778 107 C HN 0.714 nan 8.230 nan 0.000 0.572 108 G N 0.420 109.164 108.800 -0.093 0.000 2.636 108 G HA2 0.432 4.392 3.960 0.000 0.000 0.246 108 G HA3 0.432 4.392 3.960 0.000 0.000 0.246 108 G C 0.195 175.055 174.900 -0.067 0.000 1.216 108 G CA 0.131 45.192 45.100 -0.064 0.000 0.854 108 G HN 0.632 nan 8.290 nan 0.000 0.572 109 A N 1.577 124.369 122.820 -0.047 0.000 2.561 109 A HA 0.248 4.568 4.320 0.000 0.000 0.251 109 A C 0.890 178.422 177.584 -0.086 0.000 1.062 109 A CA 0.071 52.081 52.037 -0.044 0.000 0.761 109 A CB 0.066 19.055 19.000 -0.019 0.000 0.986 109 A HN 0.514 nan 8.150 nan 0.000 0.510 110 K N 1.651 122.008 120.400 -0.071 0.000 2.511 110 K HA 0.170 4.490 4.320 0.000 0.000 0.280 110 K C 1.409 177.949 176.600 -0.099 0.000 1.008 110 K CA 1.359 57.593 56.287 -0.088 0.000 1.050 110 K CB 0.113 32.578 32.500 -0.058 0.000 0.889 110 K HN 1.634 nan 8.250 nan 0.000 0.484 111 G N 2.994 111.709 108.800 -0.142 0.000 2.241 111 G HA2 -0.317 3.643 3.960 0.000 0.000 0.244 111 G HA3 -0.317 3.643 3.960 0.000 0.000 0.244 111 G C 0.390 175.144 174.900 -0.243 0.000 0.998 111 G CA 0.310 45.328 45.100 -0.136 0.000 0.621 111 G HN 0.550 nan 8.290 nan 0.000 0.519 112 K N 0.247 120.449 120.400 -0.330 0.000 2.758 112 K HA 0.297 4.617 4.320 0.000 0.000 0.208 112 K C 0.341 176.403 176.600 -0.895 0.000 1.091 112 K CA -0.396 55.568 56.287 -0.539 0.000 1.059 112 K CB 0.761 33.242 32.500 -0.031 0.000 0.801 112 K HN 0.217 nan 8.250 nan 0.000 0.470 113 R N 1.024 120.982 120.500 -0.904 0.000 2.215 113 R HA 0.343 4.683 4.340 0.000 0.000 0.337 113 R C -0.793 175.077 176.300 -0.716 0.000 1.010 113 R CA -0.328 55.415 56.100 -0.594 0.000 0.871 113 R CB 0.409 30.519 30.300 -0.317 0.000 1.134 113 R HN -0.040 nan 8.270 nan 0.000 0.477 114 F N -0.055 119.843 119.950 -0.087 0.000 2.585 114 F HA 0.642 5.169 4.527 0.000 0.000 0.350 114 F C 0.669 176.412 175.800 -0.095 0.000 1.074 114 F CA -0.995 56.953 58.000 -0.087 0.000 1.032 114 F CB 1.738 40.679 39.000 -0.098 0.000 1.330 114 F HN 0.263 nan 8.300 nan 0.000 0.495 115 S N 0.170 115.953 115.700 0.138 0.000 2.556 115 S HA 0.534 5.004 4.470 0.000 0.000 0.280 115 S C -1.567 173.052 174.600 0.031 0.000 1.141 115 S CA -0.794 57.431 58.200 0.043 0.000 0.883 115 S CB 0.644 63.848 63.200 0.007 0.000 1.103 115 S HN 0.601 nan 8.310 nan 0.000 0.453 116 L N 5.069 126.304 121.223 0.020 0.000 2.397 116 L HA 0.371 4.711 4.340 0.000 0.000 0.271 116 L C -0.947 175.903 176.870 -0.034 0.000 1.148 116 L CA -1.980 52.868 54.840 0.013 0.000 0.825 116 L CB 0.799 42.888 42.059 0.049 0.000 1.117 116 L HN 0.627 nan 8.230 nan 0.000 0.456 117 P HA -0.245 nan 4.420 nan 0.000 0.219 117 P C 0.776 177.822 177.300 -0.422 0.000 1.151 117 P CA 1.798 64.725 63.100 -0.288 0.000 0.850 117 P CB 0.051 31.516 31.700 -0.392 0.000 0.784 118 H N -1.284 117.795 119.070 0.013 0.000 2.755 118 H HA 0.195 4.751 4.556 0.000 0.000 0.273 118 H C 1.031 176.366 175.328 0.011 0.000 1.055 118 H CA 0.045 56.099 56.048 0.010 0.000 1.191 118 H CB 0.182 29.950 29.762 0.010 0.000 1.536 118 H HN 0.228 nan 8.280 nan 0.000 0.529 119 S N 1.982 117.729 115.700 0.079 0.000 2.584 119 S HA 0.261 4.731 4.470 0.000 0.000 0.270 119 S C 0.652 175.273 174.600 0.035 0.000 1.346 119 S CA -0.842 57.393 58.200 0.058 0.000 1.018 119 S CB 1.420 64.644 63.200 0.040 0.000 0.899 119 S HN 0.550 nan 8.310 nan 0.000 0.542 120 R N 0.267 120.788 120.500 0.034 0.000 2.534 120 R HA 0.712 5.052 4.340 0.000 0.000 0.301 120 R C -1.624 174.666 176.300 -0.015 0.000 0.961 120 R CA -0.852 55.261 56.100 0.023 0.000 0.871 120 R CB 0.623 30.970 30.300 0.077 0.000 1.170 120 R HN 0.515 nan 8.270 nan 0.000 0.446 121 I N 3.599 124.125 120.570 -0.073 0.000 2.392 121 I HA 0.416 4.586 4.170 0.000 0.000 0.295 121 I C -0.145 175.829 176.117 -0.239 0.000 0.985 121 I CA -0.618 60.602 61.300 -0.134 0.000 1.221 121 I CB 1.863 39.780 38.000 -0.139 0.000 1.366 121 I HN 0.620 nan 8.210 nan 0.000 0.467 122 M N 8.197 127.617 119.600 -0.299 0.000 2.271 122 M HA 0.541 5.021 4.480 0.000 0.000 0.285 122 M C -1.639 174.438 176.300 -0.371 0.000 1.059 122 M CA -0.529 54.475 55.300 -0.493 0.000 0.940 122 M CB 1.874 33.945 32.600 -0.882 0.000 1.636 122 M HN 0.601 nan 8.290 nan 0.000 0.460 123 I N 2.493 122.909 120.570 -0.256 0.000 2.693 123 I HA 0.794 4.964 4.170 0.000 0.000 0.303 123 I C -0.802 175.320 176.117 0.008 0.000 1.025 123 I CA -0.494 60.738 61.300 -0.113 0.000 1.086 123 I CB 2.379 40.394 38.000 0.025 0.000 1.268 123 I HN 0.936 nan 8.210 nan 0.000 0.440 124 H N 1.958 121.018 119.070 -0.016 0.000 2.917 124 H HA 0.438 4.994 4.556 0.000 0.000 0.269 124 H C -1.778 173.540 175.328 -0.016 0.000 1.488 124 H CA -1.228 54.812 56.048 -0.012 0.000 1.173 124 H CB 1.135 30.878 29.762 -0.032 0.000 1.868 124 H HN 0.759 nan 8.280 nan 0.000 0.600 125 Q N 0.901 120.677 119.800 -0.040 0.000 2.226 125 Q HA 0.513 4.853 4.340 0.000 0.000 0.256 125 Q C -2.677 173.083 176.000 -0.400 0.000 0.962 125 Q CA -2.158 53.562 55.803 -0.138 0.000 0.887 125 Q CB 1.965 30.640 28.738 -0.104 0.000 1.282 125 Q HN 0.359 nan 8.270 nan 0.000 0.449 126 P HA -0.008 nan 4.420 nan 0.000 0.268 126 P C -0.881 176.279 177.300 -0.233 0.000 1.208 126 P CA 0.169 63.138 63.100 -0.219 0.000 0.777 126 P CB 0.734 32.363 31.700 -0.119 0.000 0.875 127 L N 1.082 122.193 121.223 -0.186 0.000 2.330 127 L HA 0.854 5.194 4.340 0.000 0.000 0.271 127 L C 1.006 177.833 176.870 -0.070 0.000 1.013 127 L CA -0.298 54.467 54.840 -0.126 0.000 0.816 127 L CB 1.966 43.967 42.059 -0.096 0.000 1.287 127 L HN 0.634 nan 8.230 nan 0.000 0.435 128 G N -0.130 108.639 108.800 -0.052 0.000 2.490 128 G HA2 0.652 4.612 3.960 0.000 0.000 0.308 128 G HA3 0.652 4.612 3.960 0.000 0.000 0.308 128 G C -1.606 173.278 174.900 -0.027 0.000 1.286 128 G CA -0.053 45.025 45.100 -0.036 0.000 0.825 128 G HN 0.864 nan 8.290 nan 0.000 0.479 129 G N -1.651 107.137 108.800 -0.021 0.000 2.742 129 G HA2 0.863 4.823 3.960 0.000 0.000 0.296 129 G HA3 0.863 4.823 3.960 0.000 0.000 0.296 129 G C -1.127 173.765 174.900 -0.014 0.000 1.436 129 G CA 0.558 45.648 45.100 -0.016 0.000 0.928 129 G HN 1.852 nan 8.290 nan 0.000 0.520 130 A N 0.997 123.810 122.820 -0.013 0.000 2.486 130 A HA 0.903 5.223 4.320 0.000 0.000 0.300 130 A C -0.666 176.913 177.584 -0.009 0.000 1.048 130 A CA -0.590 51.441 52.037 -0.011 0.000 0.696 130 A CB 1.922 20.915 19.000 -0.012 0.000 1.278 130 A HN 0.652 nan 8.150 nan 0.000 0.405 131 Q N 0.091 119.887 119.800 -0.008 0.000 2.456 131 Q HA 0.719 5.059 4.340 0.000 0.000 0.283 131 Q C 0.112 176.109 176.000 -0.006 0.000 1.084 131 Q CA -0.302 55.497 55.803 -0.006 0.000 0.801 131 Q CB 2.677 31.411 28.738 -0.005 0.000 1.434 131 Q HN 2.071 nan 8.270 nan 0.000 0.419 132 G N 0.680 109.477 108.800 -0.005 0.000 2.341 132 G HA2 -0.153 3.807 3.960 0.000 0.000 0.196 132 G HA3 -0.153 3.807 3.960 0.000 0.000 0.196 132 G C -1.211 173.686 174.900 -0.005 0.000 1.231 132 G CA -0.865 44.233 45.100 -0.005 0.000 1.155 132 G HN 0.474 nan 8.290 nan 0.000 0.529 133 Q N 0.128 119.925 119.800 -0.005 0.000 2.312 133 Q HA 0.579 4.919 4.340 0.000 0.000 0.236 133 Q C 1.729 177.726 176.000 -0.005 0.000 0.965 133 Q CA -0.016 55.784 55.803 -0.004 0.000 0.894 133 Q CB 1.442 30.178 28.738 -0.004 0.000 1.225 133 Q HN 1.193 nan 8.270 nan 0.000 0.478 134 A N 1.415 124.233 122.820 -0.005 0.000 1.884 134 A HA -0.271 4.049 4.320 0.000 0.000 0.219 134 A C 2.116 179.696 177.584 -0.006 0.000 1.197 134 A CA 2.466 54.500 52.037 -0.005 0.000 0.637 134 A CB -0.902 18.095 19.000 -0.005 0.000 0.827 134 A HN 0.765 nan 8.150 nan 0.000 0.450 135 S N 0.053 115.750 115.700 -0.005 0.000 2.372 135 S HA -0.211 4.259 4.470 0.000 0.000 0.227 135 S C 1.655 176.251 174.600 -0.006 0.000 1.044 135 S CA 1.660 59.857 58.200 -0.005 0.000 1.050 135 S CB -0.526 62.671 63.200 -0.005 0.000 0.901 135 S HN 0.654 nan 8.310 nan 0.000 0.447 136 D N 1.008 121.404 120.400 -0.006 0.000 2.123 136 D HA 0.006 4.646 4.640 0.000 0.000 0.200 136 D C 2.008 178.304 176.300 -0.008 0.000 0.976 136 D CA 0.613 54.609 54.000 -0.006 0.000 0.831 136 D CB -0.304 40.493 40.800 -0.006 0.000 0.974 136 D HN 0.252 nan 8.370 nan 0.000 0.469 137 I N 1.367 121.932 120.570 -0.008 0.000 2.151 137 I HA -0.242 3.928 4.170 0.000 0.000 0.243 137 I C 2.422 178.534 176.117 -0.010 0.000 1.080 137 I CA 1.178 62.473 61.300 -0.009 0.000 1.339 137 I CB -1.001 36.994 38.000 -0.008 0.000 1.039 137 I HN 0.146 nan 8.210 nan 0.000 0.409 138 E N 1.245 121.439 120.200 -0.009 0.000 2.077 138 E HA -0.212 4.138 4.350 0.000 0.000 0.193 138 E C 2.401 178.995 176.600 -0.010 0.000 0.989 138 E CA 1.178 57.573 56.400 -0.009 0.000 0.800 138 E CB -0.025 29.671 29.700 -0.008 0.000 0.746 138 E HN 0.445 nan 8.360 nan 0.000 0.452 139 I N 0.817 121.382 120.570 -0.009 0.000 2.163 139 I HA -0.311 3.859 4.170 0.000 0.000 0.243 139 I C 2.405 178.516 176.117 -0.011 0.000 1.085 139 I CA 1.153 62.448 61.300 -0.009 0.000 1.347 139 I CB -0.264 37.732 38.000 -0.008 0.000 1.044 139 I HN 0.237 nan 8.210 nan 0.000 0.408 140 I N -0.268 120.295 120.570 -0.012 0.000 2.315 140 I HA -0.276 3.894 4.170 0.000 0.000 0.248 140 I C 2.769 178.875 176.117 -0.017 0.000 1.117 140 I CA 1.166 62.457 61.300 -0.014 0.000 1.404 140 I CB -0.323 37.668 38.000 -0.014 0.000 1.071 140 I HN 0.212 nan 8.210 nan 0.000 0.419 141 S N 1.185 116.875 115.700 -0.016 0.000 2.356 141 S HA -0.178 4.292 4.470 0.000 0.000 0.223 141 S C 1.882 176.471 174.600 -0.018 0.000 1.032 141 S CA 1.658 59.847 58.200 -0.018 0.000 1.005 141 S CB -0.258 62.932 63.200 -0.016 0.000 0.867 141 S HN 0.415 nan 8.310 nan 0.000 0.449 142 N N 1.133 119.824 118.700 -0.015 0.000 2.166 142 N HA -0.094 4.646 4.740 0.000 0.000 0.186 142 N C 1.738 177.239 175.510 -0.015 0.000 1.019 142 N CA 1.255 54.296 53.050 -0.014 0.000 0.856 142 N CB -0.596 37.885 38.487 -0.011 0.000 0.993 142 N HN 0.501 nan 8.380 nan 0.000 0.426 143 E N 1.403 121.593 120.200 -0.016 0.000 2.106 143 E HA -0.016 4.334 4.350 0.000 0.000 0.192 143 E C 1.891 178.478 176.600 -0.023 0.000 0.984 143 E CA 0.570 56.959 56.400 -0.017 0.000 0.806 143 E CB -0.359 29.331 29.700 -0.016 0.000 0.750 143 E HN 0.391 nan 8.360 nan 0.000 0.458 144 I N -0.350 120.204 120.570 -0.027 0.000 2.439 144 I HA -0.145 4.025 4.170 0.000 0.000 0.251 144 I C 1.855 177.950 176.117 -0.038 0.000 1.139 144 I CA 0.617 61.895 61.300 -0.036 0.000 1.438 144 I CB 0.102 38.078 38.000 -0.040 0.000 1.085 144 I HN 0.141 nan 8.210 nan 0.000 0.427 145 L N 0.203 121.408 121.223 -0.030 0.000 2.217 145 L HA -0.150 4.190 4.340 0.000 0.000 0.211 145 L C 2.623 179.480 176.870 -0.022 0.000 1.107 145 L CA 0.875 55.699 54.840 -0.027 0.000 0.783 145 L CB -0.528 41.519 42.059 -0.021 0.000 0.919 145 L HN 0.223 nan 8.230 nan 0.000 0.442 146 R N 0.521 121.009 120.500 -0.020 0.000 2.073 146 R HA -0.100 4.240 4.340 0.000 0.000 0.229 146 R C 2.283 178.573 176.300 -0.018 0.000 1.120 146 R CA 1.094 57.186 56.100 -0.014 0.000 0.967 146 R CB -0.053 30.241 30.300 -0.011 0.000 0.862 146 R HN 0.278 nan 8.270 nan 0.000 0.436 147 L N 0.660 121.865 121.223 -0.030 0.000 2.093 147 L HA -0.131 4.209 4.340 0.000 0.000 0.208 147 L C 2.644 179.479 176.870 -0.058 0.000 1.085 147 L CA 1.383 56.195 54.840 -0.047 0.000 0.755 147 L CB -0.536 41.486 42.059 -0.062 0.000 0.904 147 L HN 0.236 nan 8.230 nan 0.000 0.435 148 K N 0.645 121.014 120.400 -0.051 0.000 2.032 148 K HA -0.173 4.147 4.320 0.000 0.000 0.209 148 K C 2.058 178.644 176.600 -0.023 0.000 1.048 148 K CA 1.681 57.941 56.287 -0.046 0.000 0.927 148 K CB -0.343 32.132 32.500 -0.042 0.000 0.712 148 K HN 0.302 nan 8.250 nan 0.000 0.441 149 G N 1.588 110.381 108.800 -0.012 0.000 2.404 149 G HA2 -0.251 3.709 3.960 0.000 0.000 0.215 149 G HA3 -0.251 3.709 3.960 0.000 0.000 0.215 149 G C 1.429 176.341 174.900 0.019 0.000 1.174 149 G CA 0.820 45.922 45.100 0.004 0.000 0.780 149 G HN 0.332 nan 8.290 nan 0.000 0.537 150 L N 0.572 121.805 121.223 0.017 0.000 2.013 150 L HA -0.024 4.316 4.340 0.000 0.000 0.212 150 L C 2.781 179.694 176.870 0.070 0.000 1.073 150 L CA 1.897 56.763 54.840 0.044 0.000 0.753 150 L CB -0.364 41.717 42.059 0.037 0.000 0.890 150 L HN 0.244 nan 8.230 nan 0.000 0.432 151 M N -0.949 118.657 119.600 0.010 0.000 2.319 151 M HA -0.135 4.345 4.480 0.000 0.000 0.265 151 M C 1.828 178.210 176.300 0.137 0.000 1.068 151 M CA 1.058 56.372 55.300 0.023 0.000 1.118 151 M CB -0.580 31.881 32.600 -0.233 0.000 1.395 151 M HN 0.361 nan 8.290 nan 0.000 0.435 152 N N 0.312 119.058 118.700 0.076 0.000 2.188 152 N HA -0.070 4.670 4.740 0.000 0.000 0.184 152 N C 1.774 177.334 175.510 0.084 0.000 1.018 152 N CA 1.294 54.392 53.050 0.080 0.000 0.858 152 N CB -0.196 38.318 38.487 0.046 0.000 0.989 152 N HN 0.227 nan 8.380 nan 0.000 0.426 153 S N 1.376 117.123 115.700 0.079 0.000 2.348 153 S HA -0.006 4.464 4.470 0.000 0.000 0.221 153 S C 2.149 176.798 174.600 0.082 0.000 1.033 153 S CA 0.725 58.967 58.200 0.070 0.000 1.010 153 S CB -0.201 63.041 63.200 0.069 0.000 0.891 153 S HN 0.266 nan 8.310 nan 0.000 0.442 154 I N 1.317 121.965 120.570 0.131 0.000 2.208 154 I HA -0.195 3.975 4.170 0.000 0.000 0.245 154 I C 2.197 178.327 176.117 0.022 0.000 1.097 154 I CA 1.129 62.489 61.300 0.100 0.000 1.363 154 I CB -0.428 37.688 38.000 0.193 0.000 1.051 154 I HN 0.219 nan 8.210 nan 0.000 0.413 155 L N 0.520 121.806 121.223 0.105 0.000 2.017 155 L HA -0.208 4.132 4.340 0.000 0.000 0.208 155 L C 2.902 179.794 176.870 0.037 0.000 1.073 155 L CA 1.419 56.300 54.840 0.067 0.000 0.745 155 L CB -0.639 41.515 42.059 0.160 0.000 0.894 155 L HN 0.253 nan 8.230 nan 0.000 0.432 156 A N -0.668 122.178 122.820 0.044 0.000 1.908 156 A HA -0.313 4.007 4.320 0.000 0.000 0.218 156 A C 2.218 179.794 177.584 -0.013 0.000 1.181 156 A CA 2.101 54.143 52.037 0.010 0.000 0.627 156 A CB -0.588 18.420 19.000 0.013 0.000 0.818 156 A HN 0.507 nan 8.150 nan 0.000 0.445 157 Q N -0.648 119.150 119.800 -0.003 0.000 2.083 157 Q HA -0.150 4.190 4.340 0.000 0.000 0.198 157 Q C 1.726 177.706 176.000 -0.033 0.000 0.969 157 Q CA 1.358 57.154 55.803 -0.012 0.000 0.838 157 Q CB -0.112 28.631 28.738 0.009 0.000 0.900 157 Q HN 0.640 nan 8.270 nan 0.000 0.436 158 N N 0.013 118.681 118.700 -0.053 0.000 2.289 158 N HA -0.121 4.620 4.740 0.000 0.000 0.184 158 N C 1.587 177.056 175.510 -0.068 0.000 1.016 158 N CA 1.626 54.625 53.050 -0.084 0.000 0.872 158 N CB -0.023 38.369 38.487 -0.159 0.000 0.973 158 N HN 0.334 nan 8.380 nan 0.000 0.433 159 S N -2.015 113.652 115.700 -0.054 0.000 2.512 159 S HA 0.315 4.785 4.470 0.000 0.000 0.216 159 S C 1.397 175.941 174.600 -0.093 0.000 1.006 159 S CA 0.476 58.638 58.200 -0.063 0.000 0.915 159 S CB 0.728 63.900 63.200 -0.046 0.000 0.824 159 S HN 0.330 nan 8.310 nan 0.000 0.497 160 G N 1.106 109.861 108.800 -0.076 0.000 2.162 160 G HA2 -0.223 3.737 3.960 0.000 0.000 0.260 160 G HA3 -0.223 3.737 3.960 0.000 0.000 0.260 160 G C -0.032 174.810 174.900 -0.097 0.000 0.976 160 G CA 0.238 45.293 45.100 -0.075 0.000 0.655 160 G HN 0.530 nan 8.290 nan 0.000 0.533 161 Q N 0.609 120.332 119.800 -0.128 0.000 2.256 161 Q HA 0.575 4.915 4.340 0.000 0.000 0.232 161 Q C 0.914 176.865 176.000 -0.082 0.000 0.965 161 Q CA 0.298 56.011 55.803 -0.150 0.000 0.908 161 Q CB 1.320 29.903 28.738 -0.257 0.000 1.209 161 Q HN 0.773 nan 8.270 nan 0.000 0.489 162 S N 0.441 116.100 115.700 -0.068 0.000 2.580 162 S HA 0.084 4.554 4.470 0.000 0.000 0.274 162 S C 1.148 175.736 174.600 -0.021 0.000 1.329 162 S CA -0.738 57.439 58.200 -0.038 0.000 1.036 162 S CB 0.584 63.764 63.200 -0.033 0.000 0.919 162 S HN 0.606 nan 8.310 nan 0.000 0.515 163 L N 1.174 122.392 121.223 -0.009 0.000 2.089 163 L HA -0.134 4.206 4.340 0.000 0.000 0.213 163 L C 2.062 178.934 176.870 0.003 0.000 1.079 163 L CA 2.174 57.016 54.840 0.004 0.000 0.758 163 L CB -1.717 40.345 42.059 0.005 0.000 0.891 163 L HN 0.831 nan 8.230 nan 0.000 0.433 164 E N -0.753 119.444 120.200 -0.006 0.000 2.072 164 E HA -0.221 4.129 4.350 0.000 0.000 0.190 164 E C 2.079 178.672 176.600 -0.011 0.000 0.982 164 E CA 1.008 57.403 56.400 -0.008 0.000 0.803 164 E CB -0.236 29.457 29.700 -0.012 0.000 0.755 164 E HN 0.443 nan 8.360 nan 0.000 0.453 165 Q N 0.208 119.999 119.800 -0.015 0.000 2.084 165 Q HA -0.093 4.247 4.340 0.000 0.000 0.202 165 Q C 1.814 177.824 176.000 0.017 0.000 0.978 165 Q CA 1.160 56.955 55.803 -0.014 0.000 0.844 165 Q CB -0.107 28.607 28.738 -0.040 0.000 0.898 165 Q HN 0.211 nan 8.270 nan 0.000 0.426 166 I N 0.277 120.868 120.570 0.034 0.000 2.315 166 I HA -0.183 3.987 4.170 0.000 0.000 0.248 166 I C 2.133 178.274 176.117 0.040 0.000 1.117 166 I CA 1.311 62.659 61.300 0.079 0.000 1.404 166 I CB -1.787 36.261 38.000 0.079 0.000 1.071 166 I HN 0.279 nan 8.210 nan 0.000 0.419 167 A N 1.132 123.961 122.820 0.016 0.000 1.858 167 A HA -0.224 4.096 4.320 0.000 0.000 0.216 167 A C 2.398 179.970 177.584 -0.019 0.000 1.190 167 A CA 1.653 53.691 52.037 0.001 0.000 0.617 167 A CB -0.524 18.474 19.000 -0.003 0.000 0.827 167 A HN 0.337 nan 8.150 nan 0.000 0.443 168 K N -0.459 119.922 120.400 -0.032 0.000 2.026 168 K HA -0.150 4.170 4.320 0.000 0.000 0.208 168 K C 1.439 177.973 176.600 -0.110 0.000 1.048 168 K CA 1.509 57.760 56.287 -0.059 0.000 0.929 168 K CB -0.318 32.145 32.500 -0.061 0.000 0.713 168 K HN 0.394 nan 8.250 nan 0.000 0.439 169 D N 0.019 120.331 120.400 -0.146 0.000 2.310 169 D HA -0.091 4.549 4.640 0.000 0.000 0.212 169 D C 1.614 177.792 176.300 -0.204 0.000 0.965 169 D CA 1.317 55.117 54.000 -0.333 0.000 0.879 169 D CB 0.015 40.605 40.800 -0.349 0.000 0.921 169 D HN 0.382 nan 8.370 nan 0.000 0.510 170 T N -2.768 111.756 114.554 -0.049 0.000 3.054 170 T HA 0.020 4.370 4.350 0.000 0.000 0.255 170 T C 1.284 175.993 174.700 0.016 0.000 1.035 170 T CA -0.213 61.905 62.100 0.029 0.000 0.941 170 T CB 0.585 69.493 68.868 0.066 0.000 1.026 170 T HN -0.249 nan 8.240 nan 0.000 0.533 171 D N 1.988 122.377 120.400 -0.018 0.000 2.133 171 D HA -0.072 4.568 4.640 0.000 0.000 0.195 171 D C 0.970 177.270 176.300 0.001 0.000 0.997 171 D CA 1.212 55.202 54.000 -0.016 0.000 0.840 171 D CB 0.245 41.030 40.800 -0.025 0.000 0.947 171 D HN 0.455 nan 8.370 nan 0.000 0.452 172 R N -0.336 120.178 120.500 0.023 0.000 2.888 172 R HA 0.261 4.601 4.340 0.000 0.000 0.264 172 R C -1.097 175.273 176.300 0.117 0.000 1.045 172 R CA -0.883 55.253 56.100 0.060 0.000 0.962 172 R CB 0.945 31.280 30.300 0.059 0.000 1.210 172 R HN -0.064 nan 8.270 nan 0.000 0.479 173 D N 1.465 121.956 120.400 0.152 0.000 2.520 173 D HA -0.072 4.568 4.640 0.000 0.000 0.243 173 D C -0.854 175.573 176.300 0.212 0.000 1.160 173 D CA 1.003 55.094 54.000 0.152 0.000 0.877 173 D CB 0.079 40.998 40.800 0.199 0.000 1.150 173 D HN 0.139 nan 8.370 nan 0.000 0.494 174 F N 4.580 124.462 119.950 -0.114 0.000 2.359 174 F HA 0.271 4.798 4.527 0.000 0.000 0.369 174 F C -1.234 174.444 175.800 -0.204 0.000 1.084 174 F CA -1.139 56.803 58.000 -0.098 0.000 1.096 174 F CB -0.131 38.799 39.000 -0.116 0.000 1.335 174 F HN 0.170 nan 8.300 nan 0.000 0.457 175 Y N 5.672 125.833 120.300 -0.232 0.000 2.309 175 Y HA 0.559 5.109 4.550 0.000 0.000 0.327 175 Y C 0.367 175.957 175.900 -0.516 0.000 1.172 175 Y CA -0.068 57.847 58.100 -0.308 0.000 1.280 175 Y CB 1.067 39.440 38.460 -0.144 0.000 1.234 175 Y HN 0.458 nan 8.280 nan 0.000 0.512 176 M N 1.256 120.672 119.600 -0.307 0.000 2.618 176 M HA 0.410 4.890 4.480 0.000 0.000 0.281 176 M C -0.602 175.609 176.300 -0.148 0.000 1.267 176 M CA -0.968 54.139 55.300 -0.322 0.000 0.845 176 M CB 2.537 34.855 32.600 -0.470 0.000 1.732 176 M HN 0.622 nan 8.290 nan 0.000 0.461 177 S N 0.294 115.926 115.700 -0.113 0.000 2.672 177 S HA 0.660 5.130 4.470 0.000 0.000 0.276 177 S C 0.888 175.447 174.600 -0.068 0.000 1.207 177 S CA -0.195 57.969 58.200 -0.061 0.000 1.002 177 S CB 1.467 64.643 63.200 -0.040 0.000 0.998 177 S HN 0.790 nan 8.310 nan 0.000 0.542 178 A N 1.364 124.152 122.820 -0.053 0.000 1.917 178 A HA -0.154 4.166 4.320 0.000 0.000 0.219 178 A C 2.132 179.692 177.584 -0.039 0.000 1.182 178 A CA 2.035 54.044 52.037 -0.048 0.000 0.633 178 A CB -1.040 17.932 19.000 -0.048 0.000 0.819 178 A HN 0.963 nan 8.150 nan 0.000 0.448 179 K N -0.225 120.151 120.400 -0.040 0.000 2.097 179 K HA -0.182 4.138 4.320 0.000 0.000 0.206 179 K C 1.881 178.476 176.600 -0.009 0.000 1.049 179 K CA 1.667 57.940 56.287 -0.022 0.000 0.933 179 K CB -0.179 32.307 32.500 -0.023 0.000 0.717 179 K HN 0.651 nan 8.250 nan 0.000 0.442 180 E N 0.018 120.203 120.200 -0.024 0.000 2.072 180 E HA -0.160 4.190 4.350 0.000 0.000 0.191 180 E C 2.023 178.625 176.600 0.003 0.000 0.985 180 E CA 0.945 57.336 56.400 -0.015 0.000 0.801 180 E CB -0.130 29.526 29.700 -0.074 0.000 0.750 180 E HN 0.432 nan 8.360 nan 0.000 0.452 181 A N 1.989 124.783 122.820 -0.045 0.000 1.940 181 A HA -0.264 4.056 4.320 0.000 0.000 0.219 181 A C 2.083 179.698 177.584 0.051 0.000 1.176 181 A CA 1.745 53.769 52.037 -0.022 0.000 0.631 181 A CB -0.430 18.532 19.000 -0.064 0.000 0.814 181 A HN 0.093 nan 8.150 nan 0.000 0.446 182 K N -0.011 120.402 120.400 0.023 0.000 2.001 182 K HA -0.176 4.144 4.320 0.000 0.000 0.208 182 K C 1.768 178.392 176.600 0.041 0.000 1.048 182 K CA 1.673 57.971 56.287 0.017 0.000 0.932 182 K CB -0.254 32.248 32.500 0.002 0.000 0.715 182 K HN 0.614 nan 8.250 nan 0.000 0.437 183 E N -0.732 119.504 120.200 0.059 0.000 2.268 183 E HA -0.202 4.148 4.350 0.000 0.000 0.195 183 E C 1.657 178.318 176.600 0.102 0.000 0.995 183 E CA 0.776 57.215 56.400 0.064 0.000 0.836 183 E CB -0.109 29.630 29.700 0.065 0.000 0.763 183 E HN 0.397 nan 8.360 nan 0.000 0.491 184 Y N 0.277 120.582 120.300 0.008 0.000 2.457 184 Y HA 0.025 4.575 4.550 0.000 0.000 0.292 184 Y C 1.635 177.541 175.900 0.011 0.000 1.125 184 Y CA 1.334 59.452 58.100 0.030 0.000 1.254 184 Y CB 0.560 39.053 38.460 0.055 0.000 1.012 184 Y HN 0.100 nan 8.280 nan 0.000 0.555 185 G N -0.829 108.019 108.800 0.078 0.000 2.201 185 G HA2 -0.252 3.708 3.960 0.000 0.000 0.212 185 G HA3 -0.252 3.708 3.960 0.000 0.000 0.212 185 G C 0.957 175.867 174.900 0.018 0.000 0.994 185 G CA 0.292 45.391 45.100 -0.002 0.000 0.644 185 G HN 0.348 nan 8.290 nan 0.000 0.508 186 L N 0.697 121.972 121.223 0.087 0.000 2.217 186 L HA 0.319 4.659 4.340 0.000 0.000 0.211 186 L C 1.671 178.514 176.870 -0.045 0.000 1.107 186 L CA 1.439 56.297 54.840 0.030 0.000 0.783 186 L CB -0.344 41.750 42.059 0.059 0.000 0.919 186 L HN 0.625 nan 8.230 nan 0.000 0.442 187 I N -5.871 114.669 120.570 -0.049 0.000 3.145 187 I HA 0.378 4.548 4.170 0.000 0.000 0.313 187 I C -0.186 175.860 176.117 -0.117 0.000 1.122 187 I CA -0.832 60.404 61.300 -0.106 0.000 0.987 187 I CB 1.836 39.782 38.000 -0.090 0.000 1.236 187 I HN -0.246 nan 8.210 nan 0.000 0.453 188 D N 0.998 121.278 120.400 -0.200 0.000 2.259 188 D HA 0.074 4.714 4.640 0.000 0.000 0.216 188 D C 0.238 176.479 176.300 -0.098 0.000 0.961 188 D CA 1.153 55.048 54.000 -0.175 0.000 0.878 188 D CB 0.569 41.205 40.800 -0.274 0.000 1.009 188 D HN 0.575 nan 8.370 nan 0.000 0.490 189 K N 0.189 120.544 120.400 -0.075 0.000 2.532 189 K HA 0.416 4.736 4.320 0.000 0.000 0.265 189 K C -1.887 174.791 176.600 0.130 0.000 0.948 189 K CA -0.614 55.715 56.287 0.071 0.000 0.842 189 K CB 2.616 35.224 32.500 0.181 0.000 1.392 189 K HN -0.297 nan 8.250 nan 0.000 0.436 190 V N 4.174 124.141 119.914 0.089 0.000 2.334 190 V HA 0.296 4.416 4.120 0.000 0.000 0.281 190 V C -0.039 176.085 176.094 0.049 0.000 1.016 190 V CA -0.890 61.446 62.300 0.061 0.000 0.832 190 V CB 1.111 32.936 31.823 0.004 0.000 0.999 190 V HN 0.679 nan 8.190 nan 0.000 0.439 191 L N 5.640 126.891 121.223 0.046 0.000 2.597 191 L HA 0.109 4.449 4.340 0.000 0.000 0.271 191 L C 0.826 177.688 176.870 -0.012 0.000 1.157 191 L CA 0.181 55.019 54.840 -0.003 0.000 0.928 191 L CB -0.026 42.010 42.059 -0.038 0.000 1.216 191 L HN 0.632 nan 8.230 nan 0.000 0.481 192 Q N 0.000 119.793 119.800 -0.012 0.000 2.315 192 Q HA 0.000 4.340 4.340 0.000 0.000 0.214 192 Q CA 0.000 55.793 55.803 -0.016 0.000 1.022 192 Q CB 0.000 28.732 28.738 -0.010 0.000 1.108 192 Q HN 0.000 nan 8.270 nan 0.000 0.481