REMARK SPARTA+ Protein Chemical Shift Prediction Table REMARK REMARK All chemical shifts are reported in ppm: REMARK REMARK SS_SHIFT is the predicted secondary chemical shift. REMARK SHIFT is the predicted chemical shift. REMARK RC_SHIFT is the random coil chemical shift. REMARK HM_SHIFT is the ring current shift; a correction REMARK of 0.6 times this value is applied. REMARK EF_SHIFT is the adjustment for electric field effect, REMARK applied to proton shifts only. REMARK SIGMA is the estimated prediction error. REMARK REMARK Reference: REMARK Y. Shen and A. Bax: SPARTA+: a modest improvement in empirical NMR REMARK chemical shift prediction by means of an artificial neural network. REMARK J. Biomol. NMR 48, 13-22 (2010). DATA SOURCE 2zl2_1_I DATA FIRST_RESID 20 DATA SEQUENCE DIYSRLLKDR IVLLSGEIND SVASSIVAQL LFLEAEDPEK DIGLYINSPG DATA SEQUENCE GVITSGLSIY DTMNFIRPDV STICIGQAAS MGAFLLSCGA KGKRFSLPHS DATA SEQUENCE RIMIHQPLGG AQGQASDIEI ISNEILRLKG LMNSILAQNS GQSLEQIAKD DATA SEQUENCE TDRDFYMSAK EAKEYGLIDK VLQ VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 20 D HA 0.000 nan 4.640 nan 0.000 0.175 20 D C 0.000 176.291 176.300 -0.015 0.000 2.045 20 D CA 0.000 54.008 54.000 0.013 0.000 0.868 20 D CB 0.000 40.835 40.800 0.058 0.000 0.688 21 I N 3.800 124.312 120.570 -0.097 0.000 2.208 21 I HA -0.180 3.990 4.170 -0.000 0.000 0.245 21 I C 1.183 177.208 176.117 -0.152 0.000 1.097 21 I CA 1.740 62.934 61.300 -0.177 0.000 1.363 21 I CB -0.312 37.496 38.000 -0.320 0.000 1.051 21 I HN 0.616 nan 8.210 nan 0.000 0.413 22 Y N 0.489 120.783 120.300 -0.010 0.000 2.224 22 Y HA -0.202 4.348 4.550 -0.000 0.000 0.289 22 Y C 2.803 178.705 175.900 0.002 0.000 1.146 22 Y CA 1.582 59.678 58.100 -0.006 0.000 1.182 22 Y CB -1.191 37.267 38.460 -0.003 0.000 0.983 22 Y HN 0.162 nan 8.280 nan 0.000 0.524 23 S N -0.345 115.440 115.700 0.142 0.000 2.382 23 S HA -0.204 4.266 4.470 -0.000 0.000 0.228 23 S C 2.051 176.691 174.600 0.067 0.000 1.027 23 S CA 1.373 59.621 58.200 0.079 0.000 0.991 23 S CB -0.247 62.976 63.200 0.040 0.000 0.823 23 S HN 0.276 nan 8.310 nan 0.000 0.469 24 R N 1.495 122.019 120.500 0.040 0.000 2.066 24 R HA 0.083 4.423 4.340 -0.000 0.000 0.232 24 R C 1.769 178.094 176.300 0.041 0.000 1.131 24 R CA 1.206 57.324 56.100 0.029 0.000 0.955 24 R CB -1.095 29.203 30.300 -0.003 0.000 0.851 24 R HN 0.276 nan 8.270 nan 0.000 0.432 25 L N 0.472 121.717 121.223 0.037 0.000 2.191 25 L HA -0.059 4.281 4.340 -0.000 0.000 0.212 25 L C 2.069 178.989 176.870 0.084 0.000 1.103 25 L CA 1.062 55.927 54.840 0.041 0.000 0.769 25 L CB -0.889 41.187 42.059 0.027 0.000 0.908 25 L HN 0.214 nan 8.230 nan 0.000 0.438 26 L N 0.327 121.620 121.223 0.117 0.000 2.093 26 L HA -0.185 4.155 4.340 -0.000 0.000 0.208 26 L C 2.462 179.435 176.870 0.171 0.000 1.085 26 L CA 1.672 56.610 54.840 0.162 0.000 0.755 26 L CB -0.603 41.566 42.059 0.183 0.000 0.904 26 L HN 0.394 nan 8.230 nan 0.000 0.435 27 K N -1.426 119.057 120.400 0.139 0.000 2.362 27 K HA -0.096 4.224 4.320 -0.000 0.000 0.200 27 K C 0.811 177.456 176.600 0.075 0.000 1.046 27 K CA 1.795 58.153 56.287 0.118 0.000 0.952 27 K CB -0.417 32.139 32.500 0.094 0.000 0.753 27 K HN 0.248 nan 8.250 nan 0.000 0.466 28 D N 0.696 121.139 120.400 0.070 0.000 2.358 28 D HA 0.175 4.815 4.640 -0.000 0.000 0.224 28 D C -0.550 175.792 176.300 0.070 0.000 1.123 28 D CA -0.052 53.981 54.000 0.055 0.000 0.833 28 D CB 0.270 41.095 40.800 0.041 0.000 0.946 28 D HN 0.186 nan 8.370 nan 0.000 0.505 29 R N -0.207 120.343 120.500 0.083 0.000 3.651 29 R HA -0.178 4.162 4.340 -0.000 0.000 0.292 29 R C -0.546 175.830 176.300 0.127 0.000 1.161 29 R CA 0.479 56.634 56.100 0.092 0.000 0.787 29 R CB -2.392 27.947 30.300 0.064 0.000 1.249 29 R HN 0.340 nan 8.270 nan 0.000 0.476 30 I N 0.724 121.374 120.570 0.134 0.000 2.412 30 I HA 0.403 4.573 4.170 -0.000 0.000 0.296 30 I C 0.419 176.637 176.117 0.168 0.000 0.987 30 I CA -1.083 60.319 61.300 0.169 0.000 1.180 30 I CB 2.109 40.161 38.000 0.087 0.000 1.340 30 I HN -0.236 nan 8.210 nan 0.000 0.455 31 V N 6.429 126.471 119.914 0.213 0.000 2.656 31 V HA 0.448 4.568 4.120 -0.000 0.000 0.307 31 V C -0.393 175.820 176.094 0.198 0.000 1.051 31 V CA -0.726 61.677 62.300 0.172 0.000 0.893 31 V CB 2.301 34.210 31.823 0.144 0.000 0.999 31 V HN 0.388 nan 8.190 nan 0.000 0.426 32 L N 5.021 126.319 121.223 0.125 0.000 2.313 32 L HA 0.562 4.902 4.340 -0.000 0.000 0.283 32 L C -0.620 176.275 176.870 0.043 0.000 1.013 32 L CA -0.404 54.506 54.840 0.117 0.000 0.816 32 L CB 1.493 43.614 42.059 0.103 0.000 1.236 32 L HN 0.550 nan 8.230 nan 0.000 0.419 33 L N 3.616 124.886 121.223 0.078 0.000 2.324 33 L HA 0.506 4.846 4.340 -0.000 0.000 0.274 33 L C -0.376 176.522 176.870 0.046 0.000 1.012 33 L CA 0.250 55.116 54.840 0.043 0.000 0.859 33 L CB 1.274 43.368 42.059 0.058 0.000 1.224 33 L HN 0.555 nan 8.230 nan 0.000 0.429 34 S N 3.071 118.780 115.700 0.016 0.000 2.500 34 S HA 0.948 5.418 4.470 -0.000 0.000 0.301 34 S C 0.079 174.689 174.600 0.016 0.000 1.092 34 S CA -0.153 58.063 58.200 0.028 0.000 1.030 34 S CB 1.566 64.786 63.200 0.033 0.000 1.031 34 S HN 1.281 nan 8.310 nan 0.000 0.483 35 G N 2.424 111.239 108.800 0.026 0.000 2.681 35 G HA2 -0.163 3.797 3.960 -0.000 0.000 0.220 35 G HA3 -0.163 3.797 3.960 -0.000 0.000 0.220 35 G C -0.854 174.056 174.900 0.018 0.000 1.353 35 G CA -0.788 44.325 45.100 0.021 0.000 0.872 35 G HN 0.723 nan 8.290 nan 0.000 0.557 36 E N -0.469 119.740 120.200 0.016 0.000 2.413 36 E HA 0.298 4.648 4.350 -0.000 0.000 0.263 36 E C 0.475 177.082 176.600 0.013 0.000 1.015 36 E CA 0.235 56.644 56.400 0.015 0.000 0.916 36 E CB 0.634 30.344 29.700 0.015 0.000 0.947 36 E HN 0.420 nan 8.360 nan 0.000 0.440 37 I N 3.715 124.294 120.570 0.015 0.000 2.396 37 I HA 0.209 4.379 4.170 -0.000 0.000 0.292 37 I C 0.479 176.603 176.117 0.012 0.000 0.999 37 I CA -0.216 61.094 61.300 0.016 0.000 1.310 37 I CB 0.587 38.601 38.000 0.023 0.000 1.404 37 I HN 0.602 nan 8.210 nan 0.000 0.496 38 N N 2.662 121.368 118.700 0.010 0.000 3.039 38 N HA 0.234 4.974 4.740 -0.000 0.000 0.257 38 N C -0.502 175.012 175.510 0.007 0.000 1.497 38 N CA -0.736 52.318 53.050 0.007 0.000 0.861 38 N CB 1.256 39.746 38.487 0.004 0.000 1.479 38 N HN 0.268 nan 8.380 nan 0.000 0.547 39 D N 0.661 121.064 120.400 0.004 0.000 2.116 39 D HA -0.161 4.479 4.640 -0.000 0.000 0.193 39 D C 1.751 178.054 176.300 0.004 0.000 0.998 39 D CA 1.554 55.556 54.000 0.004 0.000 0.836 39 D CB -0.372 40.429 40.800 0.001 0.000 0.951 39 D HN 0.487 nan 8.370 nan 0.000 0.449 40 S N -0.500 115.200 115.700 0.001 0.000 2.353 40 S HA -0.143 4.327 4.470 -0.000 0.000 0.222 40 S C 2.138 176.736 174.600 -0.003 0.000 1.035 40 S CA 1.130 59.329 58.200 -0.002 0.000 1.025 40 S CB -0.367 62.830 63.200 -0.004 0.000 0.902 40 S HN 0.060 nan 8.310 nan 0.000 0.440 41 V N 1.997 121.909 119.914 -0.004 0.000 2.343 41 V HA -0.133 3.987 4.120 -0.000 0.000 0.247 41 V C 2.769 178.865 176.094 0.004 0.000 1.051 41 V CA 1.761 64.056 62.300 -0.007 0.000 1.036 41 V CB -1.267 30.553 31.823 -0.006 0.000 0.654 41 V HN 0.606 nan 8.190 nan 0.000 0.451 42 A N -0.467 122.360 122.820 0.013 0.000 1.908 42 A HA -0.221 4.099 4.320 -0.000 0.000 0.218 42 A C 2.459 180.058 177.584 0.025 0.000 1.181 42 A CA 2.343 54.395 52.037 0.024 0.000 0.627 42 A CB -0.677 18.338 19.000 0.026 0.000 0.818 42 A HN 0.526 nan 8.150 nan 0.000 0.445 43 S N -0.599 115.111 115.700 0.017 0.000 2.402 43 S HA -0.105 4.365 4.470 -0.000 0.000 0.229 43 S C 2.228 176.839 174.600 0.018 0.000 1.021 43 S CA 1.255 59.466 58.200 0.018 0.000 0.974 43 S CB -0.259 62.947 63.200 0.011 0.000 0.800 43 S HN 0.678 nan 8.310 nan 0.000 0.484 44 S N 1.078 116.783 115.700 0.008 0.000 2.387 44 S HA -0.019 4.451 4.470 -0.000 0.000 0.226 44 S C 1.766 176.375 174.600 0.015 0.000 1.026 44 S CA 0.642 58.842 58.200 -0.000 0.000 0.972 44 S CB -0.262 62.924 63.200 -0.022 0.000 0.814 44 S HN 0.299 nan 8.310 nan 0.000 0.477 45 I N 1.541 122.126 120.570 0.025 0.000 2.252 45 I HA -0.052 4.118 4.170 -0.000 0.000 0.245 45 I C 2.421 178.578 176.117 0.067 0.000 1.102 45 I CA 0.831 62.159 61.300 0.045 0.000 1.385 45 I CB -1.635 36.395 38.000 0.050 0.000 1.064 45 I HN 0.178 nan 8.210 nan 0.000 0.414 46 V N 1.531 121.483 119.914 0.063 0.000 2.295 46 V HA -0.267 3.853 4.120 -0.000 0.000 0.246 46 V C 2.850 178.999 176.094 0.091 0.000 1.049 46 V CA 1.899 64.246 62.300 0.079 0.000 1.024 46 V CB -1.134 30.727 31.823 0.063 0.000 0.648 46 V HN 0.458 nan 8.190 nan 0.000 0.447 47 A N -0.958 121.906 122.820 0.073 0.000 1.933 47 A HA -0.292 4.028 4.320 -0.000 0.000 0.218 47 A C 2.165 179.820 177.584 0.119 0.000 1.175 47 A CA 2.001 54.085 52.037 0.079 0.000 0.628 47 A CB -0.440 18.583 19.000 0.039 0.000 0.814 47 A HN 0.658 nan 8.150 nan 0.000 0.444 48 Q N -0.567 119.299 119.800 0.111 0.000 2.083 48 Q HA 0.003 4.343 4.340 -0.000 0.000 0.198 48 Q C 2.032 178.154 176.000 0.204 0.000 0.969 48 Q CA 1.212 57.116 55.803 0.169 0.000 0.838 48 Q CB -0.272 28.540 28.738 0.122 0.000 0.900 48 Q HN 0.662 nan 8.270 nan 0.000 0.436 49 L N 0.358 121.666 121.223 0.143 0.000 2.131 49 L HA -0.169 4.171 4.340 -0.000 0.000 0.210 49 L C 2.147 179.083 176.870 0.111 0.000 1.092 49 L CA 0.798 55.709 54.840 0.119 0.000 0.759 49 L CB -0.227 41.896 42.059 0.107 0.000 0.903 49 L HN 0.269 nan 8.230 nan 0.000 0.435 50 L N -1.688 119.616 121.223 0.136 0.000 2.240 50 L HA -0.164 4.176 4.340 -0.000 0.000 0.211 50 L C 2.412 179.363 176.870 0.135 0.000 1.106 50 L CA 0.707 55.618 54.840 0.119 0.000 0.793 50 L CB -0.311 41.828 42.059 0.134 0.000 0.927 50 L HN 0.222 nan 8.230 nan 0.000 0.446 51 F N 0.784 120.752 119.950 0.029 0.000 2.128 51 F HA -0.118 4.409 4.527 0.000 0.000 0.295 51 F C 2.105 177.917 175.800 0.020 0.000 1.100 51 F CA 1.323 59.337 58.000 0.023 0.000 1.260 51 F CB -0.197 38.820 39.000 0.027 0.000 1.009 51 F HN -0.155 nan 8.300 nan 0.000 0.476 52 L N 0.342 121.500 121.223 -0.109 0.000 2.131 52 L HA -0.181 4.159 4.340 -0.000 0.000 0.210 52 L C 2.419 179.177 176.870 -0.188 0.000 1.092 52 L CA 1.686 56.391 54.840 -0.225 0.000 0.759 52 L CB -0.772 41.275 42.059 -0.020 0.000 0.903 52 L HN 0.261 nan 8.230 nan 0.000 0.435 53 E N 0.889 121.028 120.200 -0.102 0.000 2.031 53 E HA -0.224 4.126 4.350 -0.000 0.000 0.193 53 E C 2.129 178.656 176.600 -0.120 0.000 0.994 53 E CA 1.652 57.998 56.400 -0.091 0.000 0.800 53 E CB -0.131 29.532 29.700 -0.062 0.000 0.752 53 E HN 0.334 nan 8.360 nan 0.000 0.447 54 A N 0.564 123.307 122.820 -0.128 0.000 2.015 54 A HA -0.123 4.197 4.320 -0.000 0.000 0.219 54 A C 2.018 179.496 177.584 -0.178 0.000 1.163 54 A CA 1.437 53.403 52.037 -0.118 0.000 0.646 54 A CB -0.469 18.498 19.000 -0.056 0.000 0.806 54 A HN 0.248 nan 8.150 nan 0.000 0.448 55 E N -0.393 119.617 120.200 -0.317 0.000 2.152 55 E HA -0.043 4.307 4.350 -0.000 0.000 0.192 55 E C -0.337 176.152 176.600 -0.185 0.000 0.983 55 E CA 0.829 57.035 56.400 -0.324 0.000 0.818 55 E CB 0.138 29.502 29.700 -0.561 0.000 0.758 55 E HN 0.544 nan 8.360 nan 0.000 0.467 56 D N -1.269 119.036 120.400 -0.157 0.000 2.251 56 D HA 0.033 4.673 4.640 -0.000 0.000 0.210 56 D C -2.440 173.810 176.300 -0.084 0.000 1.304 56 D CA -0.945 52.995 54.000 -0.099 0.000 0.912 56 D CB 1.333 42.084 40.800 -0.083 0.000 1.553 56 D HN -0.172 nan 8.370 nan 0.000 0.526 57 P HA 0.030 nan 4.420 nan 0.000 0.245 57 P C 0.712 177.981 177.300 -0.050 0.000 1.212 57 P CA 0.474 63.534 63.100 -0.067 0.000 0.774 57 P CB 0.690 32.347 31.700 -0.072 0.000 0.999 58 E N 0.017 120.192 120.200 -0.042 0.000 2.330 58 E HA 0.072 4.422 4.350 -0.000 0.000 0.200 58 E C 0.449 177.037 176.600 -0.019 0.000 0.922 58 E CA -0.051 56.332 56.400 -0.029 0.000 0.935 58 E CB 0.361 30.046 29.700 -0.025 0.000 0.917 58 E HN 0.131 nan 8.360 nan 0.000 0.491 59 K N 1.679 122.067 120.400 -0.020 0.000 2.168 59 K HA 0.100 4.420 4.320 -0.000 0.000 0.258 59 K C -0.558 176.043 176.600 0.002 0.000 1.010 59 K CA -0.443 55.839 56.287 -0.007 0.000 0.929 59 K CB 0.604 33.100 32.500 -0.008 0.000 0.998 59 K HN 0.003 nan 8.250 nan 0.000 0.479 60 D N 1.236 121.647 120.400 0.019 0.000 2.339 60 D HA 0.218 4.858 4.640 -0.000 0.000 0.245 60 D C -0.030 176.297 176.300 0.045 0.000 1.115 60 D CA 0.050 54.069 54.000 0.033 0.000 0.917 60 D CB 0.648 41.478 40.800 0.049 0.000 1.192 60 D HN 0.233 nan 8.370 nan 0.000 0.428 61 I N 0.306 120.907 120.570 0.052 0.000 2.493 61 I HA 0.411 4.581 4.170 -0.000 0.000 0.298 61 I C 0.745 176.921 176.117 0.098 0.000 0.998 61 I CA -0.850 60.495 61.300 0.074 0.000 1.137 61 I CB 2.091 40.130 38.000 0.066 0.000 1.310 61 I HN 0.244 nan 8.210 nan 0.000 0.445 62 G N 5.988 114.875 108.800 0.146 0.000 2.415 62 G HA2 0.516 4.476 3.960 -0.000 0.000 0.317 62 G HA3 0.516 4.476 3.960 -0.000 0.000 0.317 62 G C -1.152 173.879 174.900 0.218 0.000 1.152 62 G CA -0.323 44.887 45.100 0.184 0.000 0.956 62 G HN 0.356 nan 8.290 nan 0.000 0.458 63 L N 3.783 125.060 121.223 0.091 0.000 2.272 63 L HA 0.516 4.856 4.340 -0.000 0.000 0.284 63 L C -1.116 175.770 176.870 0.027 0.000 1.045 63 L CA -1.421 53.484 54.840 0.108 0.000 0.842 63 L CB -0.096 42.000 42.059 0.062 0.000 1.224 63 L HN 0.447 nan 8.230 nan 0.000 0.430 64 Y N 5.595 125.942 120.300 0.079 0.000 2.336 64 Y HA 0.473 5.023 4.550 -0.000 0.000 0.335 64 Y C 0.236 176.174 175.900 0.063 0.000 1.046 64 Y CA -0.186 57.961 58.100 0.078 0.000 1.198 64 Y CB 0.859 39.369 38.460 0.084 0.000 1.182 64 Y HN 0.405 nan 8.280 nan 0.000 0.502 65 I N 3.890 124.536 120.570 0.126 0.000 2.418 65 I HA 0.283 4.453 4.170 -0.000 0.000 0.287 65 I C -0.525 175.646 176.117 0.089 0.000 1.008 65 I CA -0.478 60.877 61.300 0.092 0.000 1.104 65 I CB 1.509 39.536 38.000 0.046 0.000 1.264 65 I HN 0.643 nan 8.210 nan 0.000 0.438 66 N N 4.636 123.387 118.700 0.085 0.000 2.640 66 N HA 0.335 5.075 4.740 -0.000 0.000 0.262 66 N C -1.509 174.032 175.510 0.053 0.000 1.174 66 N CA -0.029 53.065 53.050 0.072 0.000 0.791 66 N CB 0.997 39.536 38.487 0.086 0.000 1.279 66 N HN 0.583 nan 8.380 nan 0.000 0.535 67 S N 2.661 118.384 115.700 0.039 0.000 2.536 67 S HA 0.509 4.979 4.470 -0.000 0.000 0.271 67 S C -2.425 172.184 174.600 0.014 0.000 1.134 67 S CA -1.166 57.051 58.200 0.028 0.000 0.897 67 S CB 1.895 65.111 63.200 0.028 0.000 1.094 67 S HN 0.375 nan 8.310 nan 0.000 0.473 68 P HA 0.299 nan 4.420 nan 0.000 0.249 68 P C 0.905 178.195 177.300 -0.018 0.000 1.229 68 P CA 0.951 64.053 63.100 0.002 0.000 0.788 68 P CB -0.095 31.617 31.700 0.021 0.000 1.072 69 G N -1.097 107.699 108.800 -0.007 0.000 2.378 69 G HA2 0.292 4.252 3.960 -0.000 0.000 0.198 69 G HA3 0.292 4.252 3.960 -0.000 0.000 0.198 69 G C -0.232 174.674 174.900 0.011 0.000 1.223 69 G CA -0.254 44.841 45.100 -0.008 0.000 1.088 69 G HN 0.587 nan 8.290 nan 0.000 0.530 70 G N -2.681 106.129 108.800 0.017 0.000 2.441 70 G HA2 0.518 4.478 3.960 -0.000 0.000 0.222 70 G HA3 0.518 4.478 3.960 -0.000 0.000 0.222 70 G C -0.459 174.448 174.900 0.011 0.000 1.254 70 G CA 0.652 45.763 45.100 0.018 0.000 0.959 70 G HN 1.898 nan 8.290 nan 0.000 0.474 71 V N 2.310 122.227 119.914 0.005 0.000 2.493 71 V HA 0.129 4.249 4.120 -0.000 0.000 0.292 71 V C 2.061 178.145 176.094 -0.017 0.000 1.016 71 V CA 0.529 62.826 62.300 -0.005 0.000 1.097 71 V CB 0.366 32.188 31.823 -0.003 0.000 0.947 71 V HN 0.600 nan 8.190 nan 0.000 0.479 72 I N 4.104 124.654 120.570 -0.034 0.000 2.091 72 I HA -0.278 3.892 4.170 -0.000 0.000 0.239 72 I C 2.686 178.772 176.117 -0.052 0.000 1.061 72 I CA 2.215 63.474 61.300 -0.068 0.000 1.317 72 I CB -0.561 37.390 38.000 -0.081 0.000 1.031 72 I HN 0.927 nan 8.210 nan 0.000 0.401 73 T N -2.238 112.297 114.554 -0.031 0.000 2.788 73 T HA -0.144 4.206 4.350 -0.000 0.000 0.268 73 T C 1.950 176.651 174.700 0.002 0.000 1.044 73 T CA 1.650 63.742 62.100 -0.015 0.000 1.139 73 T CB -0.553 68.307 68.868 -0.014 0.000 0.867 73 T HN 0.228 nan 8.240 nan 0.000 0.454 74 S N 1.446 117.147 115.700 0.002 0.000 2.368 74 S HA 0.063 4.533 4.470 -0.000 0.000 0.225 74 S C 2.423 177.045 174.600 0.036 0.000 1.030 74 S CA 1.100 59.309 58.200 0.015 0.000 0.999 74 S CB -1.075 62.132 63.200 0.012 0.000 0.844 74 S HN 0.784 nan 8.310 nan 0.000 0.459 75 G N 1.656 110.475 108.800 0.032 0.000 2.402 75 G HA2 -0.090 3.870 3.960 -0.000 0.000 0.216 75 G HA3 -0.090 3.870 3.960 -0.000 0.000 0.216 75 G C 1.291 176.271 174.900 0.134 0.000 1.162 75 G CA 0.412 45.554 45.100 0.070 0.000 0.777 75 G HN 0.432 nan 8.290 nan 0.000 0.539 76 L N 1.738 123.020 121.223 0.098 0.000 2.187 76 L HA -0.125 4.215 4.340 -0.000 0.000 0.213 76 L C 3.233 180.191 176.870 0.147 0.000 1.100 76 L CA 1.456 56.409 54.840 0.188 0.000 0.765 76 L CB -0.390 41.733 42.059 0.106 0.000 0.904 76 L HN 0.468 nan 8.230 nan 0.000 0.437 77 S N -0.302 115.445 115.700 0.079 0.000 2.406 77 S HA -0.070 4.400 4.470 -0.000 0.000 0.228 77 S C 1.840 176.478 174.600 0.064 0.000 1.020 77 S CA 0.533 58.755 58.200 0.036 0.000 0.965 77 S CB -0.352 62.858 63.200 0.016 0.000 0.798 77 S HN 0.384 nan 8.310 nan 0.000 0.488 78 I N 0.347 120.984 120.570 0.113 0.000 2.277 78 I HA -0.069 4.101 4.170 -0.000 0.000 0.243 78 I C 2.518 178.748 176.117 0.189 0.000 1.094 78 I CA 1.529 62.908 61.300 0.131 0.000 1.393 78 I CB -0.574 37.504 38.000 0.131 0.000 1.078 78 I HN 0.355 nan 8.210 nan 0.000 0.417 79 Y N 2.152 122.514 120.300 0.104 0.000 2.081 79 Y HA -0.358 4.192 4.550 -0.000 0.000 0.280 79 Y C 2.242 178.193 175.900 0.086 0.000 1.163 79 Y CA 1.791 59.961 58.100 0.118 0.000 1.135 79 Y CB -0.083 38.515 38.460 0.230 0.000 0.970 79 Y HN 0.166 nan 8.280 nan 0.000 0.498 80 D N -0.396 119.914 120.400 -0.150 0.000 2.144 80 D HA -0.130 4.510 4.640 -0.000 0.000 0.200 80 D C 2.132 178.387 176.300 -0.075 0.000 0.978 80 D CA 1.858 55.688 54.000 -0.284 0.000 0.833 80 D CB -0.400 40.253 40.800 -0.246 0.000 0.961 80 D HN 0.393 nan 8.370 nan 0.000 0.470 81 T N 0.708 115.271 114.554 0.016 0.000 2.833 81 T HA -0.093 4.257 4.350 -0.000 0.000 0.269 81 T C 2.086 176.880 174.700 0.156 0.000 1.054 81 T CA 0.706 62.886 62.100 0.134 0.000 1.135 81 T CB -0.069 68.872 68.868 0.122 0.000 0.869 81 T HN 0.133 nan 8.240 nan 0.000 0.466 82 M N 1.309 120.972 119.600 0.105 0.000 2.080 82 M HA -0.096 4.384 4.480 -0.000 0.000 0.260 82 M C 1.943 178.287 176.300 0.073 0.000 1.068 82 M CA 1.382 56.739 55.300 0.095 0.000 1.109 82 M CB -0.244 32.425 32.600 0.116 0.000 1.342 82 M HN 0.138 nan 8.290 nan 0.000 0.405 83 N N -0.675 118.053 118.700 0.046 0.000 2.424 83 N HA -0.022 4.718 4.740 -0.000 0.000 0.178 83 N C 1.471 177.040 175.510 0.098 0.000 1.060 83 N CA 0.669 53.739 53.050 0.033 0.000 0.901 83 N CB -0.209 38.256 38.487 -0.035 0.000 0.979 83 N HN 0.364 nan 8.380 nan 0.000 0.451 84 F N 2.554 122.468 119.950 -0.059 0.000 2.051 84 F HA -0.034 4.493 4.527 -0.000 0.000 0.296 84 F C 1.256 177.040 175.800 -0.026 0.000 1.122 84 F CA 0.340 58.313 58.000 -0.044 0.000 1.201 84 F CB 0.076 39.053 39.000 -0.037 0.000 0.978 84 F HN -0.152 nan 8.300 nan 0.000 0.472 85 I N -0.605 119.931 120.570 -0.057 0.000 3.004 85 I HA 0.095 4.265 4.170 -0.000 0.000 0.287 85 I C 1.168 177.216 176.117 -0.114 0.000 1.144 85 I CA -0.654 60.540 61.300 -0.177 0.000 1.353 85 I CB 0.733 38.692 38.000 -0.069 0.000 1.417 85 I HN 0.163 nan 8.210 nan 0.000 0.602 86 R N 1.577 122.003 120.500 -0.123 0.000 2.062 86 R HA 0.129 4.469 4.340 -0.000 0.000 0.229 86 R C -1.502 174.769 176.300 -0.048 0.000 1.128 86 R CA 0.356 56.406 56.100 -0.082 0.000 0.960 86 R CB -1.780 28.468 30.300 -0.087 0.000 0.855 86 R HN 0.547 nan 8.270 nan 0.000 0.432 87 P HA -0.060 nan 4.420 nan 0.000 0.265 87 P C -0.861 176.435 177.300 -0.007 0.000 1.187 87 P CA 0.492 63.579 63.100 -0.022 0.000 0.766 87 P CB 0.347 32.036 31.700 -0.019 0.000 0.820 88 D N 1.309 121.708 120.400 -0.002 0.000 2.389 88 D HA 0.136 4.776 4.640 -0.000 0.000 0.247 88 D C -0.427 175.880 176.300 0.012 0.000 1.128 88 D CA 0.286 54.287 54.000 0.002 0.000 0.884 88 D CB 0.457 41.259 40.800 0.003 0.000 1.194 88 D HN -0.080 nan 8.370 nan 0.000 0.441 89 V N 2.747 122.667 119.914 0.010 0.000 2.275 89 V HA 0.165 4.285 4.120 -0.000 0.000 0.272 89 V C 0.437 176.527 176.094 -0.007 0.000 1.028 89 V CA -0.678 61.633 62.300 0.018 0.000 0.810 89 V CB 1.142 32.984 31.823 0.032 0.000 1.043 89 V HN 0.499 nan 8.190 nan 0.000 0.453 90 S N 4.317 120.018 115.700 0.002 0.000 2.576 90 S HA 0.503 4.973 4.470 -0.000 0.000 0.276 90 S C 0.321 174.886 174.600 -0.057 0.000 1.339 90 S CA -0.121 58.056 58.200 -0.037 0.000 1.039 90 S CB 0.769 64.018 63.200 0.081 0.000 0.902 90 S HN 0.928 nan 8.310 nan 0.000 0.516 91 T N 2.126 116.602 114.554 -0.130 0.000 2.841 91 T HA 0.707 5.057 4.350 -0.000 0.000 0.283 91 T C -0.819 173.807 174.700 -0.123 0.000 1.000 91 T CA -0.747 61.282 62.100 -0.119 0.000 0.977 91 T CB 0.789 69.594 68.868 -0.104 0.000 0.979 91 T HN 0.383 nan 8.240 nan 0.000 0.446 92 I N 2.206 122.659 120.570 -0.195 0.000 2.439 92 I HA 0.380 4.550 4.170 -0.000 0.000 0.285 92 I C 0.041 176.103 176.117 -0.093 0.000 1.021 92 I CA -0.699 60.494 61.300 -0.177 0.000 1.091 92 I CB 1.607 39.271 38.000 -0.561 0.000 1.242 92 I HN 0.902 nan 8.210 nan 0.000 0.439 93 C N 8.815 128.112 119.300 -0.004 0.000 2.303 93 C HA 0.734 5.194 4.460 -0.000 0.000 0.341 93 C C 0.255 175.287 174.990 0.070 0.000 1.244 93 C CA -0.564 58.473 59.018 0.032 0.000 1.765 93 C CB -1.405 26.348 27.740 0.023 0.000 2.379 93 C HN 0.726 nan 8.230 nan 0.000 0.530 94 I N 5.280 125.913 120.570 0.105 0.000 2.474 94 I HA 0.778 4.948 4.170 -0.000 0.000 0.294 94 I C 0.696 176.874 176.117 0.101 0.000 1.005 94 I CA 0.258 61.633 61.300 0.125 0.000 1.113 94 I CB 1.585 39.694 38.000 0.183 0.000 1.289 94 I HN 0.909 nan 8.210 nan 0.000 0.436 95 G N 5.150 114.006 108.800 0.093 0.000 5.306 95 G HA2 -0.306 3.654 3.960 -0.000 0.000 0.318 95 G HA3 -0.306 3.654 3.960 -0.000 0.000 0.318 95 G C -0.002 174.940 174.900 0.071 0.000 1.413 95 G CA 0.792 45.939 45.100 0.079 0.000 0.981 95 G HN 1.262 nan 8.290 nan 0.000 0.788 96 Q N -0.621 119.216 119.800 0.062 0.000 2.527 96 Q HA 0.667 5.007 4.340 -0.000 0.000 0.280 96 Q C -1.349 174.670 176.000 0.032 0.000 0.977 96 Q CA -0.206 55.626 55.803 0.049 0.000 0.837 96 Q CB 1.607 30.378 28.738 0.055 0.000 1.454 96 Q HN 2.028 nan 8.270 nan 0.000 0.387 97 A N 1.341 124.167 122.820 0.009 0.000 2.702 97 A HA 0.809 5.129 4.320 -0.000 0.000 0.305 97 A C -1.070 176.485 177.584 -0.048 0.000 1.213 97 A CA 0.108 52.140 52.037 -0.008 0.000 0.745 97 A CB 0.810 19.806 19.000 -0.006 0.000 1.161 97 A HN 0.891 nan 8.150 nan 0.000 0.445 98 A N 1.394 124.174 122.820 -0.067 0.000 2.337 98 A HA 0.907 5.227 4.320 -0.000 0.000 0.331 98 A C 0.891 178.357 177.584 -0.196 0.000 1.137 98 A CA 0.346 52.292 52.037 -0.152 0.000 0.807 98 A CB 0.476 19.391 19.000 -0.142 0.000 1.250 98 A HN 1.945 nan 8.150 nan 0.000 0.468 99 S N -0.431 115.046 115.700 -0.371 0.000 4.054 99 S HA -0.337 4.133 4.470 -0.000 0.000 0.618 99 S C 1.423 175.930 174.600 -0.156 0.000 2.026 99 S CA 1.865 59.753 58.200 -0.521 0.000 4.205 99 S CB -1.218 61.655 63.200 -0.546 0.000 0.233 99 S HN 1.703 nan 8.310 nan 0.000 0.612 100 M N 2.816 122.374 119.600 -0.071 0.000 2.435 100 M HA 0.047 4.527 4.480 -0.000 0.000 0.262 100 M C 1.733 178.081 176.300 0.079 0.000 1.065 100 M CA 2.264 57.576 55.300 0.021 0.000 1.076 100 M CB -1.107 31.488 32.600 -0.010 0.000 1.403 100 M HN 0.590 nan 8.290 nan 0.000 0.454 101 G N -1.064 107.745 108.800 0.016 0.000 2.403 101 G HA2 0.001 3.961 3.960 -0.000 0.000 0.216 101 G HA3 0.001 3.961 3.960 -0.000 0.000 0.216 101 G C 1.495 176.406 174.900 0.018 0.000 1.154 101 G CA 0.652 45.765 45.100 0.022 0.000 0.784 101 G HN 0.618 nan 8.290 nan 0.000 0.538 102 A N 0.320 123.138 122.820 -0.004 0.000 1.929 102 A HA 0.191 4.511 4.320 -0.000 0.000 0.216 102 A C 2.087 179.670 177.584 -0.002 0.000 1.176 102 A CA 1.219 53.246 52.037 -0.017 0.000 0.628 102 A CB -0.497 18.475 19.000 -0.047 0.000 0.816 102 A HN 0.342 nan 8.150 nan 0.000 0.444 103 F N 0.905 120.799 119.950 -0.094 0.000 2.065 103 F HA -0.219 4.308 4.527 0.000 0.000 0.298 103 F C 1.923 177.647 175.800 -0.128 0.000 1.112 103 F CA 2.038 59.971 58.000 -0.113 0.000 1.212 103 F CB -0.320 38.611 39.000 -0.116 0.000 0.975 103 F HN 0.146 nan 8.300 nan 0.000 0.476 104 L N -0.435 120.811 121.223 0.039 0.000 2.083 104 L HA -0.211 4.129 4.340 -0.000 0.000 0.209 104 L C 2.427 179.235 176.870 -0.104 0.000 1.083 104 L CA 0.892 55.716 54.840 -0.026 0.000 0.752 104 L CB -0.815 41.301 42.059 0.094 0.000 0.899 104 L HN 0.316 nan 8.230 nan 0.000 0.433 105 L N 0.267 121.439 121.223 -0.085 0.000 2.012 105 L HA -0.229 4.111 4.340 -0.000 0.000 0.210 105 L C 2.758 179.537 176.870 -0.151 0.000 1.073 105 L CA 2.319 57.102 54.840 -0.094 0.000 0.748 105 L CB -0.694 41.326 42.059 -0.064 0.000 0.891 105 L HN 0.358 nan 8.230 nan 0.000 0.431 106 S N -2.512 113.066 115.700 -0.202 0.000 2.547 106 S HA -0.149 4.321 4.470 -0.000 0.000 0.235 106 S C 1.790 176.220 174.600 -0.283 0.000 0.980 106 S CA 0.850 58.911 58.200 -0.232 0.000 0.941 106 S CB -1.407 61.644 63.200 -0.249 0.000 0.763 106 S HN 0.549 nan 8.310 nan 0.000 0.532 107 C N 1.668 120.781 119.300 -0.311 0.000 2.696 107 C HA 0.430 4.890 4.460 -0.000 0.000 0.264 107 C C 1.838 176.778 174.990 -0.083 0.000 1.288 107 C CA -0.722 58.158 59.018 -0.230 0.000 1.717 107 C CB -1.691 25.898 27.740 -0.251 0.000 1.893 107 C HN 0.736 nan 8.230 nan 0.000 0.577 108 G N 0.612 109.345 108.800 -0.112 0.000 2.664 108 G HA2 0.412 4.372 3.960 -0.000 0.000 0.242 108 G HA3 0.412 4.372 3.960 -0.000 0.000 0.242 108 G C 0.224 175.064 174.900 -0.100 0.000 1.225 108 G CA 0.240 45.281 45.100 -0.099 0.000 0.849 108 G HN 0.642 nan 8.290 nan 0.000 0.581 109 A N 0.637 123.403 122.820 -0.090 0.000 2.546 109 A HA 0.269 4.589 4.320 -0.000 0.000 0.243 109 A C 0.861 178.375 177.584 -0.117 0.000 1.063 109 A CA 0.126 52.116 52.037 -0.078 0.000 0.757 109 A CB 0.035 19.002 19.000 -0.056 0.000 0.991 109 A HN 0.658 nan 8.150 nan 0.000 0.503 110 K N 1.108 121.456 120.400 -0.087 0.000 2.550 110 K HA 0.201 4.521 4.320 -0.000 0.000 0.280 110 K C 1.393 177.931 176.600 -0.103 0.000 0.987 110 K CA 1.313 57.545 56.287 -0.091 0.000 1.048 110 K CB 0.052 32.517 32.500 -0.058 0.000 0.879 110 K HN 1.463 nan 8.250 nan 0.000 0.491 111 G N 2.744 111.470 108.800 -0.124 0.000 2.212 111 G HA2 -0.342 3.618 3.960 -0.000 0.000 0.266 111 G HA3 -0.342 3.618 3.960 -0.000 0.000 0.266 111 G C 0.355 175.127 174.900 -0.214 0.000 0.978 111 G CA 0.655 45.689 45.100 -0.110 0.000 0.632 111 G HN 0.643 nan 8.290 nan 0.000 0.537 112 K N -0.032 120.149 120.400 -0.365 0.000 2.646 112 K HA 0.233 4.553 4.320 -0.000 0.000 0.206 112 K C 0.477 176.412 176.600 -1.109 0.000 1.069 112 K CA -0.407 55.458 56.287 -0.704 0.000 1.067 112 K CB 0.713 33.066 32.500 -0.245 0.000 0.807 112 K HN 0.248 nan 8.250 nan 0.000 0.482 113 R N 0.968 120.922 120.500 -0.911 0.000 2.215 113 R HA 0.332 4.672 4.340 -0.000 0.000 0.336 113 R C -0.750 175.154 176.300 -0.661 0.000 0.996 113 R CA -0.272 55.454 56.100 -0.622 0.000 0.847 113 R CB 0.380 30.490 30.300 -0.316 0.000 1.127 113 R HN -0.084 nan 8.270 nan 0.000 0.465 114 F N -0.071 119.835 119.950 -0.074 0.000 2.671 114 F HA 0.662 5.189 4.527 -0.000 0.000 0.373 114 F C 0.584 176.344 175.800 -0.066 0.000 1.122 114 F CA -1.108 56.851 58.000 -0.068 0.000 1.082 114 F CB 1.700 40.650 39.000 -0.083 0.000 1.399 114 F HN 0.309 nan 8.300 nan 0.000 0.509 115 S N -0.057 115.759 115.700 0.193 0.000 2.580 115 S HA 0.564 5.034 4.470 -0.000 0.000 0.281 115 S C -1.648 172.992 174.600 0.067 0.000 1.129 115 S CA -0.805 57.448 58.200 0.089 0.000 0.862 115 S CB 0.555 63.788 63.200 0.054 0.000 1.090 115 S HN 0.587 nan 8.310 nan 0.000 0.451 116 L N 4.567 125.825 121.223 0.058 0.000 2.439 116 L HA 0.412 4.752 4.340 -0.000 0.000 0.261 116 L C -0.928 175.944 176.870 0.003 0.000 1.153 116 L CA -2.109 52.758 54.840 0.044 0.000 0.808 116 L CB 0.726 42.833 42.059 0.080 0.000 1.126 116 L HN 0.615 nan 8.230 nan 0.000 0.460 117 P HA -0.242 nan 4.420 nan 0.000 0.216 117 P C 0.890 177.992 177.300 -0.331 0.000 1.157 117 P CA 1.804 64.766 63.100 -0.229 0.000 0.880 117 P CB 0.008 31.503 31.700 -0.342 0.000 0.791 118 H N -1.378 117.708 119.070 0.027 0.000 2.551 118 H HA 0.276 4.832 4.556 -0.000 0.000 0.271 118 H C 0.615 175.960 175.328 0.028 0.000 0.984 118 H CA -0.053 56.009 56.048 0.024 0.000 1.164 118 H CB 0.068 29.842 29.762 0.020 0.000 1.437 118 H HN 0.142 nan 8.280 nan 0.000 0.550 119 S N 1.978 117.735 115.700 0.095 0.000 2.572 119 S HA 0.184 4.654 4.470 -0.000 0.000 0.279 119 S C 0.889 175.524 174.600 0.059 0.000 1.341 119 S CA -0.468 57.779 58.200 0.079 0.000 1.043 119 S CB 0.903 64.141 63.200 0.064 0.000 0.887 119 S HN 0.525 nan 8.310 nan 0.000 0.516 120 R N 1.152 121.690 120.500 0.063 0.000 2.514 120 R HA 0.648 4.988 4.340 -0.000 0.000 0.301 120 R C -1.260 175.058 176.300 0.031 0.000 0.962 120 R CA -0.782 55.353 56.100 0.059 0.000 0.882 120 R CB 0.640 31.000 30.300 0.101 0.000 1.143 120 R HN 0.341 nan 8.270 nan 0.000 0.452 121 I N 3.959 124.529 120.570 -0.000 0.000 2.433 121 I HA 0.430 4.600 4.170 -0.000 0.000 0.292 121 I C -0.231 175.815 176.117 -0.120 0.000 1.001 121 I CA -0.890 60.383 61.300 -0.045 0.000 1.119 121 I CB 1.603 39.583 38.000 -0.033 0.000 1.289 121 I HN 0.757 nan 8.210 nan 0.000 0.438 122 M N 8.182 127.665 119.600 -0.195 0.000 2.386 122 M HA 0.592 5.072 4.480 -0.000 0.000 0.293 122 M C -1.517 174.626 176.300 -0.262 0.000 1.120 122 M CA -0.552 54.534 55.300 -0.356 0.000 0.909 122 M CB 2.791 34.945 32.600 -0.743 0.000 1.661 122 M HN 0.576 nan 8.290 nan 0.000 0.452 123 I N 1.499 121.963 120.570 -0.175 0.000 2.892 123 I HA 0.762 4.932 4.170 -0.000 0.000 0.306 123 I C -0.782 175.332 176.117 -0.005 0.000 1.078 123 I CA -0.623 60.617 61.300 -0.100 0.000 1.032 123 I CB 2.531 40.522 38.000 -0.015 0.000 1.229 123 I HN 0.940 nan 8.210 nan 0.000 0.435 124 H N 1.434 120.486 119.070 -0.030 0.000 3.001 124 H HA 0.450 5.006 4.556 -0.000 0.000 0.266 124 H C -1.768 173.543 175.328 -0.027 0.000 1.532 124 H CA -1.186 54.846 56.048 -0.027 0.000 1.187 124 H CB 1.151 30.894 29.762 -0.032 0.000 1.881 124 H HN 0.765 nan 8.280 nan 0.000 0.643 125 Q N 0.852 120.623 119.800 -0.048 0.000 2.215 125 Q HA 0.533 4.873 4.340 -0.000 0.000 0.256 125 Q C -2.681 173.070 176.000 -0.415 0.000 0.972 125 Q CA -2.145 53.571 55.803 -0.145 0.000 0.889 125 Q CB 1.992 30.663 28.738 -0.113 0.000 1.281 125 Q HN 0.355 nan 8.270 nan 0.000 0.456 126 P HA 0.020 nan 4.420 nan 0.000 0.268 126 P C -0.968 176.189 177.300 -0.238 0.000 1.208 126 P CA 0.120 63.092 63.100 -0.213 0.000 0.777 126 P CB 0.685 32.316 31.700 -0.115 0.000 0.875 127 L N 0.981 122.097 121.223 -0.177 0.000 2.354 127 L HA 0.844 5.184 4.340 -0.000 0.000 0.269 127 L C 0.848 177.679 176.870 -0.065 0.000 1.005 127 L CA -0.220 54.547 54.840 -0.121 0.000 0.819 127 L CB 2.226 44.228 42.059 -0.095 0.000 1.311 127 L HN 0.662 nan 8.230 nan 0.000 0.423 128 G N 0.388 109.159 108.800 -0.050 0.000 2.494 128 G HA2 0.657 4.617 3.960 -0.000 0.000 0.308 128 G HA3 0.657 4.617 3.960 -0.000 0.000 0.308 128 G C -1.564 173.320 174.900 -0.026 0.000 1.263 128 G CA 0.007 45.087 45.100 -0.034 0.000 0.840 128 G HN 0.858 nan 8.290 nan 0.000 0.479 129 G N -1.638 107.149 108.800 -0.021 0.000 2.720 129 G HA2 0.863 4.823 3.960 -0.000 0.000 0.295 129 G HA3 0.863 4.823 3.960 -0.000 0.000 0.295 129 G C -1.201 173.690 174.900 -0.015 0.000 1.437 129 G CA 0.512 45.602 45.100 -0.016 0.000 0.886 129 G HN 1.870 nan 8.290 nan 0.000 0.509 130 A N 0.394 123.206 122.820 -0.013 0.000 2.488 130 A HA 0.870 5.190 4.320 -0.000 0.000 0.298 130 A C -0.980 176.598 177.584 -0.009 0.000 1.044 130 A CA -0.573 51.457 52.037 -0.012 0.000 0.693 130 A CB 2.412 21.404 19.000 -0.013 0.000 1.272 130 A HN 0.829 nan 8.150 nan 0.000 0.402 131 Q N 0.546 120.341 119.800 -0.008 0.000 2.340 131 Q HA 0.678 5.018 4.340 -0.000 0.000 0.276 131 Q C -0.105 175.891 176.000 -0.006 0.000 1.048 131 Q CA 0.717 56.517 55.803 -0.007 0.000 0.832 131 Q CB 2.159 30.893 28.738 -0.006 0.000 1.373 131 Q HN 2.467 nan 8.270 nan 0.000 0.409 132 G N 1.666 110.462 108.800 -0.006 0.000 2.250 132 G HA2 -0.077 3.883 3.960 -0.000 0.000 0.252 132 G HA3 -0.077 3.883 3.960 -0.000 0.000 0.252 132 G C -1.280 173.617 174.900 -0.005 0.000 1.325 132 G CA -0.842 44.255 45.100 -0.005 0.000 1.091 132 G HN 0.593 nan 8.290 nan 0.000 0.476 133 Q N 0.076 119.873 119.800 -0.005 0.000 2.421 133 Q HA 0.456 4.796 4.340 -0.000 0.000 0.255 133 Q C 1.792 177.789 176.000 -0.005 0.000 1.013 133 Q CA 0.222 56.022 55.803 -0.005 0.000 0.895 133 Q CB 1.180 29.916 28.738 -0.004 0.000 1.271 133 Q HN 1.149 nan 8.270 nan 0.000 0.460 134 A N 1.848 124.665 122.820 -0.005 0.000 1.917 134 A HA -0.228 4.092 4.320 -0.000 0.000 0.219 134 A C 2.133 179.713 177.584 -0.006 0.000 1.182 134 A CA 2.210 54.244 52.037 -0.005 0.000 0.633 134 A CB -0.515 18.482 19.000 -0.005 0.000 0.819 134 A HN 0.726 nan 8.150 nan 0.000 0.448 135 S N -0.009 115.687 115.700 -0.006 0.000 2.399 135 S HA -0.137 4.333 4.470 -0.000 0.000 0.231 135 S C 1.474 176.070 174.600 -0.007 0.000 1.022 135 S CA 1.397 59.593 58.200 -0.006 0.000 0.983 135 S CB -0.356 62.840 63.200 -0.005 0.000 0.803 135 S HN 0.643 nan 8.310 nan 0.000 0.480 136 D N 1.077 121.473 120.400 -0.007 0.000 2.194 136 D HA 0.100 4.740 4.640 -0.000 0.000 0.204 136 D C 1.779 178.074 176.300 -0.008 0.000 0.964 136 D CA 0.571 54.566 54.000 -0.007 0.000 0.846 136 D CB -0.189 40.607 40.800 -0.007 0.000 0.962 136 D HN 0.370 nan 8.370 nan 0.000 0.490 137 I N 1.050 121.615 120.570 -0.008 0.000 2.353 137 I HA -0.187 3.983 4.170 -0.000 0.000 0.248 137 I C 2.482 178.593 176.117 -0.010 0.000 1.119 137 I CA 0.843 62.138 61.300 -0.010 0.000 1.417 137 I CB -0.089 37.905 38.000 -0.009 0.000 1.078 137 I HN -0.030 nan 8.210 nan 0.000 0.421 138 E N 1.778 121.973 120.200 -0.009 0.000 2.051 138 E HA -0.222 4.128 4.350 -0.000 0.000 0.192 138 E C 2.340 178.933 176.600 -0.011 0.000 0.991 138 E CA 1.365 57.759 56.400 -0.010 0.000 0.799 138 E CB -0.022 29.674 29.700 -0.008 0.000 0.748 138 E HN 0.410 nan 8.360 nan 0.000 0.449 139 I N 0.827 121.391 120.570 -0.010 0.000 2.163 139 I HA -0.311 3.859 4.170 -0.000 0.000 0.243 139 I C 2.397 178.506 176.117 -0.012 0.000 1.085 139 I CA 1.179 62.473 61.300 -0.010 0.000 1.347 139 I CB -0.200 37.794 38.000 -0.009 0.000 1.044 139 I HN 0.249 nan 8.210 nan 0.000 0.408 140 I N -0.476 120.086 120.570 -0.013 0.000 2.315 140 I HA -0.280 3.890 4.170 -0.000 0.000 0.248 140 I C 2.739 178.845 176.117 -0.018 0.000 1.117 140 I CA 1.167 62.458 61.300 -0.016 0.000 1.404 140 I CB -0.316 37.675 38.000 -0.015 0.000 1.071 140 I HN 0.197 nan 8.210 nan 0.000 0.419 141 S N 1.135 116.825 115.700 -0.017 0.000 2.368 141 S HA -0.190 4.280 4.470 -0.000 0.000 0.225 141 S C 1.881 176.470 174.600 -0.019 0.000 1.030 141 S CA 1.770 59.958 58.200 -0.019 0.000 0.999 141 S CB -0.266 62.924 63.200 -0.016 0.000 0.844 141 S HN 0.409 nan 8.310 nan 0.000 0.459 142 N N 1.203 119.893 118.700 -0.016 0.000 2.166 142 N HA -0.088 4.652 4.740 -0.000 0.000 0.186 142 N C 1.738 177.238 175.510 -0.017 0.000 1.019 142 N CA 1.376 54.417 53.050 -0.015 0.000 0.856 142 N CB -0.664 37.815 38.487 -0.012 0.000 0.993 142 N HN 0.542 nan 8.380 nan 0.000 0.426 143 E N 1.234 121.423 120.200 -0.018 0.000 2.072 143 E HA -0.029 4.321 4.350 -0.000 0.000 0.191 143 E C 1.897 178.482 176.600 -0.026 0.000 0.985 143 E CA 0.659 57.047 56.400 -0.020 0.000 0.801 143 E CB -0.384 29.304 29.700 -0.019 0.000 0.750 143 E HN 0.404 nan 8.360 nan 0.000 0.452 144 I N -0.321 120.232 120.570 -0.029 0.000 2.439 144 I HA -0.166 4.004 4.170 -0.000 0.000 0.251 144 I C 1.831 177.924 176.117 -0.040 0.000 1.139 144 I CA 0.671 61.949 61.300 -0.038 0.000 1.438 144 I CB 0.094 38.069 38.000 -0.041 0.000 1.085 144 I HN 0.175 nan 8.210 nan 0.000 0.427 145 L N 0.214 121.417 121.223 -0.032 0.000 2.109 145 L HA -0.162 4.178 4.340 -0.000 0.000 0.207 145 L C 2.708 179.563 176.870 -0.026 0.000 1.086 145 L CA 0.957 55.779 54.840 -0.030 0.000 0.760 145 L CB -0.618 41.427 42.059 -0.023 0.000 0.910 145 L HN 0.196 nan 8.230 nan 0.000 0.437 146 R N 0.586 121.073 120.500 -0.022 0.000 2.081 146 R HA -0.158 4.182 4.340 -0.000 0.000 0.235 146 R C 2.226 178.514 176.300 -0.021 0.000 1.131 146 R CA 1.361 57.451 56.100 -0.017 0.000 0.960 146 R CB -0.192 30.100 30.300 -0.014 0.000 0.856 146 R HN 0.348 nan 8.270 nan 0.000 0.436 147 L N 0.491 121.694 121.223 -0.033 0.000 2.291 147 L HA -0.116 4.224 4.340 -0.000 0.000 0.214 147 L C 2.560 179.395 176.870 -0.059 0.000 1.120 147 L CA 0.964 55.775 54.840 -0.049 0.000 0.799 147 L CB -0.279 41.743 42.059 -0.061 0.000 0.925 147 L HN 0.222 nan 8.230 nan 0.000 0.446 148 K N 0.448 120.820 120.400 -0.047 0.000 1.991 148 K HA -0.111 4.209 4.320 -0.000 0.000 0.207 148 K C 2.089 178.675 176.600 -0.023 0.000 1.045 148 K CA 1.372 57.633 56.287 -0.043 0.000 0.937 148 K CB -0.339 32.137 32.500 -0.040 0.000 0.720 148 K HN 0.235 nan 8.250 nan 0.000 0.438 149 G N 1.853 110.644 108.800 -0.014 0.000 2.446 149 G HA2 -0.273 3.687 3.960 -0.000 0.000 0.217 149 G HA3 -0.273 3.687 3.960 -0.000 0.000 0.217 149 G C 1.438 176.345 174.900 0.013 0.000 1.168 149 G CA 0.997 46.097 45.100 -0.001 0.000 0.771 149 G HN 0.329 nan 8.290 nan 0.000 0.551 150 L N 0.484 121.713 121.223 0.009 0.000 2.013 150 L HA -0.030 4.310 4.340 -0.000 0.000 0.212 150 L C 2.757 179.661 176.870 0.056 0.000 1.073 150 L CA 1.982 56.841 54.840 0.031 0.000 0.753 150 L CB -0.363 41.709 42.059 0.020 0.000 0.890 150 L HN 0.271 nan 8.230 nan 0.000 0.432 151 M N -1.282 118.326 119.600 0.014 0.000 2.419 151 M HA -0.095 4.385 4.480 -0.000 0.000 0.264 151 M C 1.911 178.302 176.300 0.151 0.000 1.082 151 M CA 1.211 56.546 55.300 0.057 0.000 1.119 151 M CB -0.516 31.954 32.600 -0.217 0.000 1.398 151 M HN 0.413 nan 8.290 nan 0.000 0.453 152 N N -0.044 118.700 118.700 0.073 0.000 2.188 152 N HA -0.105 4.635 4.740 -0.000 0.000 0.184 152 N C 1.707 177.257 175.510 0.066 0.000 1.018 152 N CA 1.087 54.177 53.050 0.066 0.000 0.858 152 N CB 0.093 38.598 38.487 0.030 0.000 0.989 152 N HN 0.191 nan 8.380 nan 0.000 0.426 153 S N 1.166 116.904 115.700 0.063 0.000 2.354 153 S HA -0.087 4.383 4.470 -0.000 0.000 0.219 153 S C 1.949 176.583 174.600 0.058 0.000 1.035 153 S CA 0.924 59.156 58.200 0.052 0.000 1.037 153 S CB -0.287 62.946 63.200 0.056 0.000 0.956 153 S HN 0.241 nan 8.310 nan 0.000 0.428 154 I N 1.055 121.684 120.570 0.099 0.000 2.399 154 I HA -0.191 3.979 4.170 -0.000 0.000 0.254 154 I C 2.098 178.190 176.117 -0.043 0.000 1.146 154 I CA 0.634 61.967 61.300 0.056 0.000 1.412 154 I CB -0.275 37.792 38.000 0.112 0.000 1.076 154 I HN 0.206 nan 8.210 nan 0.000 0.432 155 L N 0.690 121.931 121.223 0.029 0.000 2.072 155 L HA -0.061 4.279 4.340 -0.000 0.000 0.205 155 L C 2.607 179.463 176.870 -0.022 0.000 1.079 155 L CA 2.030 56.865 54.840 -0.008 0.000 0.752 155 L CB -0.906 41.211 42.059 0.097 0.000 0.906 155 L HN 0.183 nan 8.230 nan 0.000 0.436 156 A N -1.439 121.376 122.820 -0.008 0.000 1.898 156 A HA -0.223 4.097 4.320 -0.000 0.000 0.216 156 A C 2.144 179.698 177.584 -0.050 0.000 1.181 156 A CA 1.449 53.464 52.037 -0.036 0.000 0.620 156 A CB -0.445 18.540 19.000 -0.025 0.000 0.819 156 A HN 0.547 nan 8.150 nan 0.000 0.442 157 Q N 0.040 119.820 119.800 -0.033 0.000 2.014 157 Q HA -0.227 4.113 4.340 -0.000 0.000 0.207 157 Q C 1.901 177.868 176.000 -0.056 0.000 0.993 157 Q CA 1.995 57.778 55.803 -0.033 0.000 0.850 157 Q CB -0.383 28.349 28.738 -0.010 0.000 0.916 157 Q HN 0.819 nan 8.270 nan 0.000 0.417 158 N N -0.019 118.633 118.700 -0.081 0.000 2.244 158 N HA -0.121 4.619 4.740 -0.000 0.000 0.183 158 N C 1.783 177.237 175.510 -0.094 0.000 1.016 158 N CA 1.182 54.169 53.050 -0.105 0.000 0.866 158 N CB -0.020 38.361 38.487 -0.176 0.000 0.980 158 N HN 0.199 nan 8.380 nan 0.000 0.430 159 S N -0.828 114.818 115.700 -0.089 0.000 2.503 159 S HA 0.284 4.754 4.470 -0.000 0.000 0.217 159 S C 1.676 176.195 174.600 -0.135 0.000 0.999 159 S CA 0.473 58.610 58.200 -0.105 0.000 0.914 159 S CB 0.552 63.683 63.200 -0.115 0.000 0.782 159 S HN 0.443 nan 8.310 nan 0.000 0.520 160 G N 0.857 109.590 108.800 -0.111 0.000 2.363 160 G HA2 -0.270 3.690 3.960 -0.000 0.000 0.238 160 G HA3 -0.270 3.690 3.960 -0.000 0.000 0.238 160 G C 0.156 174.979 174.900 -0.128 0.000 1.062 160 G CA 0.189 45.226 45.100 -0.104 0.000 0.629 160 G HN 0.534 nan 8.290 nan 0.000 0.514 161 Q N 1.474 121.158 119.800 -0.193 0.000 2.469 161 Q HA 0.389 4.729 4.340 -0.000 0.000 0.279 161 Q C 1.053 176.978 176.000 -0.125 0.000 1.097 161 Q CA 0.967 56.638 55.803 -0.221 0.000 0.951 161 Q CB 0.746 29.267 28.738 -0.361 0.000 1.297 161 Q HN 0.931 nan 8.270 nan 0.000 0.465 162 S N 0.161 115.800 115.700 -0.102 0.000 2.632 162 S HA 0.207 4.677 4.470 -0.000 0.000 0.271 162 S C 1.039 175.612 174.600 -0.046 0.000 1.260 162 S CA -0.839 57.324 58.200 -0.061 0.000 1.010 162 S CB 0.963 64.133 63.200 -0.050 0.000 0.965 162 S HN 0.562 nan 8.310 nan 0.000 0.534 163 L N 1.729 122.935 121.223 -0.028 0.000 1.956 163 L HA -0.175 4.165 4.340 -0.000 0.000 0.216 163 L C 2.755 179.615 176.870 -0.017 0.000 1.073 163 L CA 2.474 57.304 54.840 -0.016 0.000 0.762 163 L CB -1.368 40.686 42.059 -0.009 0.000 0.889 163 L HN 0.946 nan 8.230 nan 0.000 0.433 164 E N -0.554 119.635 120.200 -0.019 0.000 2.130 164 E HA -0.344 4.006 4.350 -0.000 0.000 0.196 164 E C 2.037 178.622 176.600 -0.025 0.000 0.998 164 E CA 1.773 58.161 56.400 -0.019 0.000 0.806 164 E CB -0.802 28.888 29.700 -0.016 0.000 0.738 164 E HN 0.706 nan 8.360 nan 0.000 0.459 165 Q N 0.700 120.482 119.800 -0.030 0.000 2.046 165 Q HA -0.051 4.289 4.340 -0.000 0.000 0.200 165 Q C 2.250 178.232 176.000 -0.030 0.000 0.975 165 Q CA 1.112 56.895 55.803 -0.033 0.000 0.836 165 Q CB -0.178 28.532 28.738 -0.047 0.000 0.896 165 Q HN 0.265 nan 8.270 nan 0.000 0.428 166 I N 0.628 121.189 120.570 -0.015 0.000 2.163 166 I HA -0.245 3.925 4.170 -0.000 0.000 0.243 166 I C 2.174 178.275 176.117 -0.025 0.000 1.085 166 I CA 1.470 62.777 61.300 0.011 0.000 1.347 166 I CB -1.672 36.343 38.000 0.025 0.000 1.044 166 I HN 0.346 nan 8.210 nan 0.000 0.408 167 A N 0.821 123.628 122.820 -0.023 0.000 1.883 167 A HA -0.244 4.076 4.320 -0.000 0.000 0.217 167 A C 2.373 179.931 177.584 -0.044 0.000 1.186 167 A CA 1.777 53.798 52.037 -0.026 0.000 0.624 167 A CB -0.521 18.468 19.000 -0.018 0.000 0.822 167 A HN 0.378 nan 8.150 nan 0.000 0.444 168 K N -0.567 119.801 120.400 -0.053 0.000 2.026 168 K HA -0.133 4.187 4.320 -0.000 0.000 0.208 168 K C 1.429 177.956 176.600 -0.121 0.000 1.048 168 K CA 1.426 57.676 56.287 -0.062 0.000 0.929 168 K CB -0.275 32.196 32.500 -0.049 0.000 0.713 168 K HN 0.381 nan 8.250 nan 0.000 0.439 169 D N 0.152 120.411 120.400 -0.235 0.000 2.310 169 D HA -0.083 4.557 4.640 -0.000 0.000 0.212 169 D C 1.642 177.709 176.300 -0.387 0.000 0.965 169 D CA 1.306 54.968 54.000 -0.564 0.000 0.879 169 D CB 0.080 40.284 40.800 -0.993 0.000 0.921 169 D HN 0.372 nan 8.370 nan 0.000 0.510 170 T N -2.788 111.670 114.554 -0.160 0.000 3.086 170 T HA 0.007 4.357 4.350 -0.000 0.000 0.250 170 T C 1.346 176.050 174.700 0.006 0.000 1.074 170 T CA -0.002 62.077 62.100 -0.036 0.000 0.988 170 T CB 0.454 69.327 68.868 0.008 0.000 0.988 170 T HN -0.191 nan 8.240 nan 0.000 0.530 171 D N 1.942 122.334 120.400 -0.014 0.000 2.133 171 D HA -0.102 4.538 4.640 -0.000 0.000 0.195 171 D C 0.947 177.262 176.300 0.026 0.000 0.997 171 D CA 1.190 55.191 54.000 0.000 0.000 0.840 171 D CB 0.257 41.058 40.800 0.002 0.000 0.947 171 D HN 0.481 nan 8.370 nan 0.000 0.452 172 R N -0.147 120.394 120.500 0.068 0.000 2.867 172 R HA 0.284 4.624 4.340 -0.000 0.000 0.268 172 R C -1.090 175.305 176.300 0.159 0.000 1.014 172 R CA -0.936 55.225 56.100 0.102 0.000 0.946 172 R CB 0.917 31.281 30.300 0.106 0.000 1.208 172 R HN -0.046 nan 8.270 nan 0.000 0.477 173 D N 1.632 122.134 120.400 0.170 0.000 2.570 173 D HA -0.096 4.544 4.640 -0.000 0.000 0.243 173 D C -0.789 175.613 176.300 0.169 0.000 1.171 173 D CA 0.995 55.075 54.000 0.132 0.000 0.879 173 D CB 0.060 40.964 40.800 0.173 0.000 1.143 173 D HN 0.190 nan 8.370 nan 0.000 0.511 174 F N 3.899 123.769 119.950 -0.133 0.000 2.303 174 F HA 0.224 4.751 4.527 -0.000 0.000 0.368 174 F C -0.760 174.911 175.800 -0.215 0.000 1.105 174 F CA -0.854 57.078 58.000 -0.114 0.000 1.153 174 F CB 0.057 38.968 39.000 -0.148 0.000 1.362 174 F HN 0.176 nan 8.300 nan 0.000 0.511 175 Y N 6.341 126.464 120.300 -0.295 0.000 2.304 175 Y HA 0.557 5.107 4.550 -0.000 0.000 0.328 175 Y C 0.392 176.073 175.900 -0.366 0.000 1.123 175 Y CA -0.418 57.534 58.100 -0.246 0.000 1.218 175 Y CB 1.185 39.549 38.460 -0.160 0.000 1.207 175 Y HN 0.545 nan 8.280 nan 0.000 0.495 176 M N 0.311 119.852 119.600 -0.098 0.000 2.603 176 M HA 0.601 5.081 4.480 -0.000 0.000 0.275 176 M C -0.902 175.377 176.300 -0.036 0.000 1.226 176 M CA -1.050 54.178 55.300 -0.121 0.000 0.870 176 M CB 1.958 34.446 32.600 -0.186 0.000 1.716 176 M HN 0.480 nan 8.290 nan 0.000 0.482 177 S N 1.177 116.860 115.700 -0.029 0.000 2.617 177 S HA 0.626 5.096 4.470 -0.000 0.000 0.259 177 S C 1.120 175.719 174.600 -0.002 0.000 1.301 177 S CA -0.105 58.092 58.200 -0.006 0.000 0.984 177 S CB 1.149 64.344 63.200 -0.009 0.000 0.954 177 S HN 0.995 nan 8.310 nan 0.000 0.572 178 A N 1.212 124.030 122.820 -0.004 0.000 1.902 178 A HA -0.094 4.226 4.320 -0.000 0.000 0.217 178 A C 2.186 179.775 177.584 0.008 0.000 1.181 178 A CA 1.603 53.640 52.037 0.001 0.000 0.623 178 A CB -0.896 18.095 19.000 -0.015 0.000 0.818 178 A HN 0.894 nan 8.150 nan 0.000 0.443 179 K N -0.421 119.979 120.400 0.000 0.000 2.026 179 K HA -0.170 4.150 4.320 -0.000 0.000 0.208 179 K C 1.984 178.604 176.600 0.033 0.000 1.048 179 K CA 1.709 58.003 56.287 0.013 0.000 0.929 179 K CB -0.229 32.273 32.500 0.004 0.000 0.713 179 K HN 0.600 nan 8.250 nan 0.000 0.439 180 E N 0.416 120.634 120.200 0.029 0.000 2.160 180 E HA -0.184 4.166 4.350 -0.000 0.000 0.195 180 E C 1.922 178.576 176.600 0.091 0.000 0.991 180 E CA 1.036 57.468 56.400 0.052 0.000 0.810 180 E CB -0.061 29.643 29.700 0.008 0.000 0.742 180 E HN 0.349 nan 8.360 nan 0.000 0.466 181 A N 1.348 124.204 122.820 0.060 0.000 1.968 181 A HA -0.188 4.132 4.320 -0.000 0.000 0.217 181 A C 2.027 179.676 177.584 0.107 0.000 1.169 181 A CA 1.332 53.418 52.037 0.081 0.000 0.638 181 A CB -0.256 18.764 19.000 0.034 0.000 0.812 181 A HN 0.064 nan 8.150 nan 0.000 0.446 182 K N 0.101 120.545 120.400 0.072 0.000 2.001 182 K HA -0.169 4.151 4.320 -0.000 0.000 0.208 182 K C 1.796 178.436 176.600 0.067 0.000 1.048 182 K CA 1.636 57.956 56.287 0.055 0.000 0.932 182 K CB -0.228 32.297 32.500 0.041 0.000 0.715 182 K HN 0.584 nan 8.250 nan 0.000 0.437 183 E N -0.640 119.610 120.200 0.084 0.000 2.153 183 E HA -0.220 4.130 4.350 -0.000 0.000 0.194 183 E C 1.796 178.463 176.600 0.113 0.000 0.988 183 E CA 1.108 57.558 56.400 0.084 0.000 0.811 183 E CB -0.150 29.605 29.700 0.091 0.000 0.746 183 E HN 0.370 nan 8.360 nan 0.000 0.466 184 Y N 0.071 120.389 120.300 0.029 0.000 2.395 184 Y HA -0.014 4.536 4.550 -0.000 0.000 0.293 184 Y C 1.617 177.519 175.900 0.004 0.000 1.123 184 Y CA 1.439 59.559 58.100 0.035 0.000 1.227 184 Y CB 0.516 39.018 38.460 0.069 0.000 1.012 184 Y HN 0.115 nan 8.280 nan 0.000 0.552 185 G N -1.440 107.401 108.800 0.068 0.000 2.163 185 G HA2 -0.234 3.726 3.960 -0.000 0.000 0.213 185 G HA3 -0.234 3.726 3.960 -0.000 0.000 0.213 185 G C 0.620 175.524 174.900 0.007 0.000 0.991 185 G CA 0.356 45.449 45.100 -0.012 0.000 0.653 185 G HN 0.237 nan 8.290 nan 0.000 0.518 186 L N 0.171 121.439 121.223 0.076 0.000 2.179 186 L HA 0.412 4.752 4.340 -0.000 0.000 0.208 186 L C 1.530 178.382 176.870 -0.032 0.000 1.096 186 L CA 1.002 55.859 54.840 0.029 0.000 0.779 186 L CB -0.390 41.711 42.059 0.071 0.000 0.922 186 L HN 0.307 nan 8.230 nan 0.000 0.443 187 I N -1.040 119.521 120.570 -0.014 0.000 2.797 187 I HA 0.185 4.355 4.170 -0.000 0.000 0.307 187 I C 0.805 176.893 176.117 -0.047 0.000 1.033 187 I CA -0.316 60.957 61.300 -0.045 0.000 1.071 187 I CB 1.753 39.751 38.000 -0.003 0.000 1.255 187 I HN 0.034 nan 8.210 nan 0.000 0.445 188 D N 1.857 122.206 120.400 -0.086 0.000 2.338 188 D HA 0.073 4.713 4.640 -0.000 0.000 0.224 188 D C 0.548 176.867 176.300 0.032 0.000 0.967 188 D CA 0.906 54.871 54.000 -0.058 0.000 0.896 188 D CB 1.326 42.041 40.800 -0.141 0.000 1.028 188 D HN 0.391 nan 8.370 nan 0.000 0.493 189 K N 0.289 120.756 120.400 0.112 0.000 2.551 189 K HA 0.366 4.686 4.320 -0.000 0.000 0.269 189 K C -1.767 174.951 176.600 0.196 0.000 0.949 189 K CA -0.522 55.872 56.287 0.178 0.000 0.849 189 K CB 2.736 35.390 32.500 0.255 0.000 1.411 189 K HN -0.331 nan 8.250 nan 0.000 0.432 190 V N 4.785 124.760 119.914 0.102 0.000 2.277 190 V HA 0.253 4.373 4.120 -0.000 0.000 0.269 190 V C 0.046 176.153 176.094 0.021 0.000 1.036 190 V CA -0.766 61.569 62.300 0.059 0.000 0.821 190 V CB 0.659 32.493 31.823 0.018 0.000 1.052 190 V HN 0.664 nan 8.190 nan 0.000 0.462 191 L N 4.548 125.771 121.223 0.000 0.000 2.745 191 L HA 0.015 4.355 4.340 -0.000 0.000 0.273 191 L C 0.854 177.702 176.870 -0.037 0.000 1.156 191 L CA 0.331 55.133 54.840 -0.065 0.000 0.982 191 L CB -0.094 41.893 42.059 -0.120 0.000 1.295 191 L HN 0.641 nan 8.230 nan 0.000 0.483 192 Q N 0.000 119.779 119.800 -0.034 0.000 2.315 192 Q HA 0.000 4.340 4.340 -0.000 0.000 0.214 192 Q CA 0.000 55.788 55.803 -0.025 0.000 1.022 192 Q CB 0.000 28.726 28.738 -0.020 0.000 1.108 192 Q HN 0.000 nan 8.270 nan 0.000 0.481