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 1bgx_1_H DATA FIRST_RESID 5 DATA SEQUENCE QESGPGLVKP YQSLSLScTV TGYSITDYAW NWIRQFPGNK LEWMGYIYSG DATA SEQUENCE TTDYNPSLKS RISITRDTSK NQFFLQLVTT EDTATYYcAR YYYGYWYFDV DATA SEQUENCE WGQGTTLTVS SAKTTAPSVY PLAPVSSVTL GcLVKGYFPE PVTLTWNSGS DATA SEQUENCE LSSGVHTFPA VLQSDLYTLS SSVTVTSSTW PSQSITcNVA HPASSTKVDK DATA SEQUENCE KIEPR 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 5 Q HA 0.000 nan 4.340 nan 0.000 0.214 5 Q C 0.000 175.949 176.000 -0.086 0.000 1.003 5 Q CA 0.000 55.769 55.803 -0.057 0.000 1.022 5 Q CB 0.000 28.711 28.738 -0.046 0.000 1.108 6 E N 1.339 121.503 120.200 -0.060 0.000 2.265 6 E HA 0.294 4.644 4.350 0.001 0.000 0.272 6 E C -1.119 175.466 176.600 -0.025 0.000 1.067 6 E CA 0.444 56.823 56.400 -0.035 0.000 0.900 6 E CB 1.226 30.934 29.700 0.013 0.000 1.017 6 E HN 0.311 nan 8.360 nan 0.000 0.431 7 S N 1.716 117.395 115.700 -0.035 0.000 2.473 7 S HA 0.890 5.361 4.470 0.001 0.000 0.307 7 S C -0.043 174.551 174.600 -0.009 0.000 1.094 7 S CA -0.325 57.856 58.200 -0.032 0.000 1.070 7 S CB 1.785 64.950 63.200 -0.059 0.000 1.019 7 S HN 0.664 nan 8.310 nan 0.000 0.480 8 G N 2.490 111.289 108.800 -0.002 0.000 2.323 8 G HA2 0.476 4.436 3.960 0.001 0.000 0.291 8 G HA3 0.476 4.436 3.960 0.001 0.000 0.291 8 G C -3.312 171.590 174.900 0.003 0.000 1.278 8 G CA -0.755 44.347 45.100 0.004 0.000 0.860 8 G HN 0.560 nan 8.290 nan 0.000 0.504 9 P HA 0.423 nan 4.420 nan 0.000 0.281 9 P C 0.641 177.949 177.300 0.012 0.000 1.249 9 P CA 0.320 63.424 63.100 0.006 0.000 0.810 9 P CB 1.659 33.365 31.700 0.010 0.000 1.008 10 G N 0.398 109.198 108.800 -0.000 0.000 2.838 10 G HA2 0.247 4.208 3.960 0.001 0.000 0.210 10 G HA3 0.247 4.208 3.960 0.001 0.000 0.210 10 G C -0.055 174.847 174.900 0.004 0.000 1.153 10 G CA 0.293 45.389 45.100 -0.006 0.000 0.778 10 G HN 0.444 nan 8.290 nan 0.000 0.539 11 L N -0.099 121.141 121.223 0.029 0.000 2.445 11 L HA 0.807 5.147 4.340 0.001 0.000 0.262 11 L C -1.482 175.429 176.870 0.068 0.000 0.974 11 L CA -1.165 53.712 54.840 0.062 0.000 0.822 11 L CB 2.485 44.608 42.059 0.107 0.000 1.339 11 L HN -0.100 nan 8.230 nan 0.000 0.409 12 V N 4.226 124.188 119.914 0.080 0.000 2.932 12 V HA 0.610 4.731 4.120 0.001 0.000 0.307 12 V C -1.058 175.081 176.094 0.075 0.000 1.147 12 V CA -0.730 61.609 62.300 0.065 0.000 0.951 12 V CB 2.307 34.158 31.823 0.048 0.000 1.031 12 V HN 0.784 nan 8.190 nan 0.000 0.426 13 K N 5.035 125.475 120.400 0.066 0.000 2.126 13 K HA 0.511 4.832 4.320 0.001 0.000 0.257 13 K C -2.590 174.048 176.600 0.062 0.000 1.007 13 K CA -1.889 54.440 56.287 0.070 0.000 0.928 13 K CB 0.787 33.328 32.500 0.068 0.000 1.013 13 K HN 0.443 nan 8.250 nan 0.000 0.473 14 P HA 0.080 nan 4.420 nan 0.000 0.272 14 P C -0.705 176.680 177.300 0.142 0.000 1.223 14 P CA 0.043 63.167 63.100 0.040 0.000 0.784 14 P CB 0.126 31.868 31.700 0.070 0.000 0.923 15 Y N -2.434 117.879 120.300 0.021 0.000 4.604 15 Y HA -0.283 4.267 4.550 0.001 0.000 0.230 15 Y C 0.886 176.789 175.900 0.005 0.000 1.066 15 Y CA 0.861 58.968 58.100 0.012 0.000 1.990 15 Y CB -2.239 36.226 38.460 0.009 0.000 1.619 15 Y HN 0.450 nan 8.280 nan 0.000 0.649 16 Q N -0.718 119.140 119.800 0.096 0.000 2.293 16 Q HA 0.643 4.983 4.340 0.001 0.000 0.216 16 Q C 0.024 176.037 176.000 0.021 0.000 1.003 16 Q CA -0.660 55.177 55.803 0.057 0.000 0.995 16 Q CB 1.446 30.211 28.738 0.045 0.000 1.172 16 Q HN 0.130 nan 8.270 nan 0.000 0.518 17 S N 0.836 116.538 115.700 0.004 0.000 2.462 17 S HA 0.396 4.866 4.470 0.001 0.000 0.294 17 S C -0.909 173.671 174.600 -0.033 0.000 1.144 17 S CA -0.603 57.584 58.200 -0.021 0.000 1.088 17 S CB 0.755 63.938 63.200 -0.029 0.000 1.009 17 S HN 0.313 nan 8.310 nan 0.000 0.484 18 L N 3.028 124.217 121.223 -0.057 0.000 2.325 18 L HA 0.617 4.958 4.340 0.001 0.000 0.279 18 L C -0.458 176.353 176.870 -0.098 0.000 1.054 18 L CA 0.303 55.097 54.840 -0.076 0.000 0.804 18 L CB 1.515 43.510 42.059 -0.107 0.000 1.200 18 L HN 0.594 nan 8.230 nan 0.000 0.436 19 S N 5.483 121.137 115.700 -0.077 0.000 2.756 19 S HA 0.692 5.163 4.470 0.001 0.000 0.303 19 S C -0.711 173.872 174.600 -0.028 0.000 1.135 19 S CA -0.510 57.663 58.200 -0.045 0.000 1.066 19 S CB 0.774 63.966 63.200 -0.012 0.000 1.008 19 S HN 0.497 nan 8.310 nan 0.000 0.482 20 L N 2.178 123.367 121.223 -0.058 0.000 2.279 20 L HA 0.860 5.201 4.340 0.001 0.000 0.262 20 L C -0.318 176.562 176.870 0.017 0.000 1.019 20 L CA -0.721 54.090 54.840 -0.047 0.000 0.823 20 L CB 2.218 44.174 42.059 -0.171 0.000 1.358 20 L HN 0.739 nan 8.230 nan 0.000 0.432 21 S N -0.570 115.121 115.700 -0.014 0.000 2.563 21 S HA 0.375 4.846 4.470 0.001 0.000 0.279 21 S C -1.382 173.056 174.600 -0.270 0.000 1.155 21 S CA -0.747 57.313 58.200 -0.233 0.000 0.928 21 S CB 1.107 63.996 63.200 -0.518 0.000 1.107 21 S HN 0.527 nan 8.310 nan 0.000 0.462 22 c N 3.497 121.779 118.600 -0.530 0.000 2.264 22 c HA 0.749 5.320 4.570 0.001 0.000 0.324 22 c C 0.703 174.362 174.090 -0.717 0.000 1.267 22 c CA 0.037 55.984 56.329 -0.637 0.000 1.618 22 c CB 0.197 42.187 42.510 -0.867 0.000 2.278 22 c HN 0.968 nan 8.230 nan 0.000 0.499 23 T N 3.250 117.560 114.554 -0.406 0.000 2.909 23 T HA 0.497 4.848 4.350 0.001 0.000 0.289 23 T C -0.315 174.255 174.700 -0.216 0.000 1.005 23 T CA -0.304 61.615 62.100 -0.302 0.000 1.084 23 T CB 1.456 70.209 68.868 -0.193 0.000 0.975 23 T HN 0.577 nan 8.240 nan 0.000 0.509 24 V N 2.238 122.049 119.914 -0.172 0.000 2.841 24 V HA 0.761 4.881 4.120 0.001 0.000 0.310 24 V C -0.968 175.105 176.094 -0.035 0.000 1.090 24 V CA -0.294 61.949 62.300 -0.094 0.000 0.930 24 V CB 2.571 34.281 31.823 -0.188 0.000 1.014 24 V HN 1.052 nan 8.190 nan 0.000 0.425 25 T N 3.922 118.493 114.554 0.029 0.000 2.903 25 T HA 0.800 5.150 4.350 0.001 0.000 0.299 25 T C 0.484 175.242 174.700 0.098 0.000 1.093 25 T CA 0.389 62.515 62.100 0.043 0.000 1.002 25 T CB 1.425 70.309 68.868 0.028 0.000 1.127 25 T HN 1.799 nan 8.240 nan 0.000 0.488 26 G N 1.348 110.201 108.800 0.088 0.000 4.933 26 G HA2 -0.266 3.694 3.960 0.001 0.000 0.285 26 G HA3 -0.266 3.694 3.960 0.001 0.000 0.285 26 G C -0.338 174.652 174.900 0.150 0.000 1.596 26 G CA -0.110 45.062 45.100 0.121 0.000 1.081 26 G HN 0.776 nan 8.290 nan 0.000 0.710 27 Y N 4.124 124.492 120.300 0.113 0.000 2.452 27 Y HA 0.516 5.066 4.550 0.001 0.000 0.348 27 Y C 1.283 177.278 175.900 0.159 0.000 0.985 27 Y CA 0.122 58.306 58.100 0.139 0.000 1.214 27 Y CB 0.677 39.262 38.460 0.208 0.000 1.136 27 Y HN 0.727 nan 8.280 nan 0.000 0.523 28 S N 4.759 120.450 115.700 -0.015 0.000 2.600 28 S HA 0.169 4.639 4.470 0.001 0.000 0.265 28 S C 0.625 175.317 174.600 0.153 0.000 1.325 28 S CA -0.685 57.534 58.200 0.032 0.000 1.002 28 S CB 0.624 63.801 63.200 -0.038 0.000 0.921 28 S HN 0.725 nan 8.310 nan 0.000 0.554 29 I N -1.237 119.407 120.570 0.124 0.000 3.784 29 I HA 0.255 4.425 4.170 0.001 0.000 0.314 29 I C 0.474 176.732 176.117 0.235 0.000 1.401 29 I CA -0.416 61.017 61.300 0.222 0.000 1.254 29 I CB -1.201 36.804 38.000 0.008 0.000 1.165 29 I HN 0.727 nan 8.210 nan 0.000 0.420 30 T N -3.965 110.705 114.554 0.193 0.000 3.516 30 T HA 0.318 4.668 4.350 0.001 0.000 0.300 30 T C -0.251 174.589 174.700 0.234 0.000 0.995 30 T CA -0.565 61.644 62.100 0.182 0.000 0.982 30 T CB -0.014 68.896 68.868 0.070 0.000 1.199 30 T HN 0.362 nan 8.240 nan 0.000 0.481 31 D N 0.608 120.872 120.400 -0.228 0.000 2.506 31 D HA 0.553 5.193 4.640 0.001 0.000 0.272 31 D C -0.852 175.193 176.300 -0.425 0.000 1.214 31 D CA 0.032 53.658 54.000 -0.623 0.000 1.067 31 D CB 0.399 40.691 40.800 -0.846 0.000 1.117 31 D HN 0.200 nan 8.370 nan 0.000 0.578 32 Y N -2.207 117.772 120.300 -0.536 0.000 2.526 32 Y HA -0.009 4.541 4.550 0.001 0.000 0.022 32 Y C -0.248 175.468 175.900 -0.307 0.000 1.721 32 Y CA -0.625 57.079 58.100 -0.661 0.000 1.405 32 Y CB -1.595 36.333 38.460 -0.886 0.000 2.052 32 Y HN 0.380 nan 8.280 nan 0.000 0.257 33 A N 2.221 125.017 122.820 -0.040 0.000 2.305 33 A HA 0.774 5.094 4.320 0.001 0.000 0.322 33 A C -1.269 176.202 177.584 -0.188 0.000 1.187 33 A CA -0.738 51.387 52.037 0.147 0.000 0.825 33 A CB 0.575 19.768 19.000 0.322 0.000 1.164 33 A HN 0.540 nan 8.150 nan 0.000 0.498 34 W N 2.637 123.984 121.300 0.078 0.000 2.294 34 W HA 0.393 5.054 4.660 0.001 0.000 0.314 34 W C 0.148 176.672 176.519 0.007 0.000 1.044 34 W CA -0.568 56.699 57.345 -0.131 0.000 1.284 34 W CB 0.690 29.745 29.460 -0.675 0.000 1.231 34 W HN 0.633 nan 8.180 nan 0.000 0.419 35 N N 1.085 119.937 118.700 0.253 0.000 2.413 35 N HA 0.383 5.124 4.740 0.001 0.000 0.266 35 N C -1.299 174.343 175.510 0.220 0.000 1.238 35 N CA -0.293 52.996 53.050 0.397 0.000 0.972 35 N CB 1.131 39.923 38.487 0.509 0.000 1.210 35 N HN 0.360 nan 8.380 nan 0.000 0.547 36 W N 0.793 122.279 121.300 0.310 0.000 2.830 36 W HA 0.541 5.202 4.660 0.001 0.000 0.335 36 W C -0.922 175.759 176.519 0.271 0.000 1.043 36 W CA -0.361 57.137 57.345 0.255 0.000 1.239 36 W CB 0.930 30.520 29.460 0.216 0.000 1.378 36 W HN 0.196 nan 8.180 nan 0.000 0.456 37 I N 4.015 124.842 120.570 0.428 0.000 2.656 37 I HA 0.493 4.663 4.170 0.001 0.000 0.292 37 I C -0.098 176.282 176.117 0.438 0.000 1.144 37 I CA -1.240 60.272 61.300 0.354 0.000 1.038 37 I CB 1.920 39.942 38.000 0.038 0.000 1.244 37 I HN 0.368 nan 8.210 nan 0.000 0.420 38 R N 4.189 124.920 120.500 0.386 0.000 2.797 38 R HA 0.835 5.175 4.340 0.001 0.000 0.251 38 R C -0.913 175.550 176.300 0.272 0.000 1.107 38 R CA -0.827 55.466 56.100 0.322 0.000 1.084 38 R CB 1.854 32.221 30.300 0.112 0.000 1.205 38 R HN 0.651 nan 8.270 nan 0.000 0.515 39 Q N -0.269 119.691 119.800 0.267 0.000 2.737 39 Q HA 0.358 4.699 4.340 0.001 0.000 0.307 39 Q C -1.520 174.634 176.000 0.257 0.000 0.905 39 Q CA -0.787 55.134 55.803 0.196 0.000 0.753 39 Q CB 1.605 30.480 28.738 0.229 0.000 1.463 39 Q HN 0.496 nan 8.270 nan 0.000 0.455 40 F N -1.523 118.462 119.950 0.059 0.000 2.149 40 F HA -0.234 4.294 4.527 0.000 0.000 0.381 40 F C -2.135 173.672 175.800 0.012 0.000 1.228 40 F CA 0.638 58.658 58.000 0.033 0.000 1.167 40 F CB -0.667 38.357 39.000 0.040 0.000 3.604 40 F HN 0.583 nan 8.300 nan 0.000 0.451 41 P HA 0.050 nan 4.420 nan 0.000 0.224 41 P C 1.380 178.757 177.300 0.128 0.000 1.157 41 P CA 1.710 64.986 63.100 0.293 0.000 0.799 41 P CB 0.189 32.003 31.700 0.190 0.000 0.809 42 G N -0.537 108.292 108.800 0.048 0.000 2.776 42 G HA2 -0.157 3.804 3.960 0.001 0.000 0.209 42 G HA3 -0.157 3.804 3.960 0.001 0.000 0.209 42 G C 0.658 175.506 174.900 -0.087 0.000 1.145 42 G CA 0.229 45.325 45.100 -0.007 0.000 0.791 42 G HN 0.158 nan 8.290 nan 0.000 0.530 43 N N -1.866 116.714 118.700 -0.199 0.000 2.863 43 N HA -0.182 4.559 4.740 0.001 0.000 0.245 43 N C 0.392 175.778 175.510 -0.208 0.000 1.001 43 N CA 1.352 54.195 53.050 -0.346 0.000 0.901 43 N CB -0.721 37.569 38.487 -0.328 0.000 1.124 43 N HN 0.434 nan 8.380 nan 0.000 0.582 44 K N 0.717 121.051 120.400 -0.111 0.000 2.227 44 K HA 0.512 4.832 4.320 0.001 0.000 0.280 44 K C -0.532 176.055 176.600 -0.022 0.000 1.041 44 K CA -0.481 55.772 56.287 -0.057 0.000 0.905 44 K CB 0.563 33.049 32.500 -0.023 0.000 1.068 44 K HN 0.148 nan 8.250 nan 0.000 0.470 45 L N 2.103 123.323 121.223 -0.006 0.000 2.431 45 L HA 0.583 4.923 4.340 0.001 0.000 0.260 45 L C -0.009 176.917 176.870 0.094 0.000 1.098 45 L CA -0.179 54.692 54.840 0.052 0.000 0.800 45 L CB 1.047 43.138 42.059 0.053 0.000 1.210 45 L HN 0.696 nan 8.230 nan 0.000 0.465 46 E N -0.707 119.586 120.200 0.156 0.000 2.372 46 E HA 0.224 4.575 4.350 0.001 0.000 0.279 46 E C -2.046 174.747 176.600 0.321 0.000 0.946 46 E CA -0.743 55.779 56.400 0.204 0.000 0.769 46 E CB 1.408 31.210 29.700 0.170 0.000 1.230 46 E HN 0.419 nan 8.360 nan 0.000 0.442 47 W N 4.511 125.885 121.300 0.123 0.000 2.375 47 W HA 0.396 5.057 4.660 0.001 0.000 0.336 47 W C 0.142 176.768 176.519 0.177 0.000 1.160 47 W CA -0.393 57.046 57.345 0.156 0.000 1.266 47 W CB 1.230 30.788 29.460 0.163 0.000 1.195 47 W HN 0.686 nan 8.180 nan 0.000 0.599 48 M N 3.217 122.801 119.600 -0.026 0.000 2.249 48 M HA 0.308 4.788 4.480 0.001 0.000 0.318 48 M C 0.564 176.596 176.300 -0.445 0.000 0.930 48 M CA 0.692 55.906 55.300 -0.143 0.000 1.080 48 M CB 0.832 33.463 32.600 0.051 0.000 1.797 48 M HN 0.621 nan 8.290 nan 0.000 0.619 49 G N 0.726 108.900 108.800 -1.043 0.000 2.384 49 G HA2 -0.091 3.870 3.960 0.001 0.000 0.668 49 G HA3 -0.091 3.870 3.960 0.001 0.000 0.668 49 G C -1.553 173.343 174.900 -0.008 0.000 1.280 49 G CA -0.557 44.032 45.100 -0.851 0.000 0.992 49 G HN 0.319 nan 8.290 nan 0.000 0.512 50 Y N -1.854 118.485 120.300 0.065 0.000 2.857 50 Y HA 0.921 5.471 4.550 0.001 0.000 0.318 50 Y C -0.119 175.919 175.900 0.230 0.000 1.313 50 Y CA -1.237 57.038 58.100 0.292 0.000 1.117 50 Y CB 1.356 40.093 38.460 0.462 0.000 1.344 50 Y HN 1.260 nan 8.280 nan 0.000 0.525 51 I N -0.563 120.290 120.570 0.472 0.000 2.984 51 I HA 0.259 4.429 4.170 0.001 0.000 0.303 51 I C -0.747 175.637 176.117 0.445 0.000 1.381 51 I CA -1.018 60.463 61.300 0.302 0.000 0.988 51 I CB 1.941 40.040 38.000 0.165 0.000 1.307 51 I HN 0.796 nan 8.210 nan 0.000 0.460 52 Y N 2.362 122.824 120.300 0.270 0.000 2.479 52 Y HA 0.348 4.898 4.550 0.001 0.000 0.283 52 Y C 1.626 177.604 175.900 0.130 0.000 1.109 52 Y CA 1.032 59.263 58.100 0.218 0.000 1.239 52 Y CB -1.047 37.529 38.460 0.193 0.000 1.108 52 Y HN 0.368 nan 8.280 nan 0.000 0.548 53 S N 0.068 115.513 115.700 -0.424 0.000 2.377 53 S HA 0.332 4.803 4.470 0.001 0.000 0.223 53 S C 1.525 176.038 174.600 -0.145 0.000 1.030 53 S CA 1.169 59.095 58.200 -0.456 0.000 0.970 53 S CB -0.367 62.523 63.200 -0.517 0.000 0.830 53 S HN 0.822 nan 8.310 nan 0.000 0.473 54 G N 0.204 108.983 108.800 -0.036 0.000 3.431 54 G HA2 0.238 4.199 3.960 0.001 0.000 0.152 54 G HA3 0.238 4.199 3.960 0.001 0.000 0.152 54 G C 0.668 175.602 174.900 0.056 0.000 1.206 54 G CA 0.566 45.671 45.100 0.008 0.000 1.462 54 G HN 0.370 nan 8.290 nan 0.000 0.729 55 T N -3.086 111.490 114.554 0.036 0.000 3.330 55 T HA 0.245 4.596 4.350 0.001 0.000 0.240 55 T C 1.400 176.088 174.700 -0.020 0.000 0.988 55 T CA 2.048 64.159 62.100 0.019 0.000 1.253 55 T CB -0.124 68.730 68.868 -0.023 0.000 1.163 55 T HN 1.343 nan 8.240 nan 0.000 0.382 56 T N 2.273 116.805 114.554 -0.037 0.000 6.500 56 T HA -0.191 4.159 4.350 0.001 0.000 0.302 56 T C -0.202 174.353 174.700 -0.242 0.000 1.706 56 T CA 1.318 63.406 62.100 -0.020 0.000 2.745 56 T CB -2.648 66.298 68.868 0.129 0.000 2.168 56 T HN 1.016 nan 8.240 nan 0.000 1.110 57 D N -0.376 119.717 120.400 -0.512 0.000 2.362 57 D HA 0.393 5.033 4.640 0.001 0.000 0.242 57 D C -0.309 175.839 176.300 -0.254 0.000 1.132 57 D CA -0.556 52.953 54.000 -0.818 0.000 0.907 57 D CB 0.385 40.779 40.800 -0.677 0.000 1.195 57 D HN 0.386 nan 8.370 nan 0.000 0.429 58 Y N 1.456 121.615 120.300 -0.236 0.000 2.541 58 Y HA 0.245 4.795 4.550 0.001 0.000 0.350 58 Y C -0.945 174.918 175.900 -0.062 0.000 1.075 58 Y CA -1.040 57.041 58.100 -0.033 0.000 1.302 58 Y CB 0.302 38.841 38.460 0.132 0.000 1.094 58 Y HN 0.358 nan 8.280 nan 0.000 0.579 59 N N 4.105 122.673 118.700 -0.220 0.000 2.317 59 N HA 0.278 5.018 4.740 0.001 0.000 0.245 59 N C -2.244 173.261 175.510 -0.008 0.000 1.294 59 N CA -1.424 51.462 53.050 -0.274 0.000 0.924 59 N CB 0.088 38.403 38.487 -0.287 0.000 1.186 59 N HN 0.305 nan 8.380 nan 0.000 0.495 60 P HA 0.110 nan 4.420 nan 0.000 0.302 60 P C 0.804 178.151 177.300 0.078 0.000 1.301 60 P CA -0.268 62.930 63.100 0.164 0.000 0.745 60 P CB 0.281 32.109 31.700 0.213 0.000 1.331 61 S N -0.845 114.910 115.700 0.090 0.000 2.420 61 S HA -0.079 4.391 4.470 0.001 0.000 0.237 61 S C 0.987 175.603 174.600 0.027 0.000 1.023 61 S CA 1.045 59.279 58.200 0.056 0.000 0.991 61 S CB -0.733 62.506 63.200 0.065 0.000 0.792 61 S HN 0.167 nan 8.310 nan 0.000 0.488 62 L N 2.229 123.468 121.223 0.027 0.000 2.536 62 L HA 0.327 4.667 4.340 0.001 0.000 0.242 62 L C 0.995 177.851 176.870 -0.023 0.000 1.280 62 L CA 0.495 55.341 54.840 0.009 0.000 1.221 62 L CB -0.108 41.965 42.059 0.024 0.000 1.449 62 L HN 0.237 nan 8.230 nan 0.000 0.405 63 K N -0.531 119.844 120.400 -0.043 0.000 2.393 63 K HA 0.040 4.361 4.320 0.001 0.000 0.193 63 K C 1.858 178.416 176.600 -0.069 0.000 1.026 63 K CA 0.058 56.298 56.287 -0.079 0.000 1.064 63 K CB 0.593 33.023 32.500 -0.115 0.000 0.833 63 K HN 0.220 nan 8.250 nan 0.000 0.521 64 S N 0.423 116.096 115.700 -0.045 0.000 2.522 64 S HA 0.046 4.517 4.470 0.001 0.000 0.227 64 S C 1.522 176.101 174.600 -0.034 0.000 0.986 64 S CA 0.772 58.951 58.200 -0.036 0.000 0.929 64 S CB 0.186 63.374 63.200 -0.019 0.000 0.769 64 S HN 0.251 nan 8.310 nan 0.000 0.529 65 R N -0.638 119.839 120.500 -0.038 0.000 2.194 65 R HA 0.353 4.693 4.340 0.001 0.000 0.194 65 R C 0.187 176.450 176.300 -0.062 0.000 0.985 65 R CA -0.137 55.940 56.100 -0.039 0.000 1.104 65 R CB 0.000 30.285 30.300 -0.026 0.000 1.092 65 R HN 0.299 nan 8.270 nan 0.000 0.555 66 I N 1.295 121.819 120.570 -0.076 0.000 2.575 66 I HA 0.048 4.218 4.170 0.001 0.000 0.285 66 I C -0.869 175.178 176.117 -0.117 0.000 1.085 66 I CA 0.696 61.930 61.300 -0.109 0.000 1.403 66 I CB 1.167 39.096 38.000 -0.118 0.000 1.409 66 I HN -0.037 nan 8.210 nan 0.000 0.557 67 S N 7.453 123.074 115.700 -0.132 0.000 2.619 67 S HA 0.622 5.093 4.470 0.001 0.000 0.280 67 S C -0.723 173.808 174.600 -0.114 0.000 1.150 67 S CA -0.503 57.631 58.200 -0.111 0.000 0.978 67 S CB 1.081 64.227 63.200 -0.090 0.000 1.041 67 S HN 0.427 nan 8.310 nan 0.000 0.485 68 I N 3.136 123.658 120.570 -0.080 0.000 2.389 68 I HA 0.539 4.709 4.170 0.001 0.000 0.288 68 I C 0.241 176.382 176.117 0.040 0.000 0.999 68 I CA -0.310 60.977 61.300 -0.022 0.000 1.129 68 I CB 1.990 39.987 38.000 -0.005 0.000 1.288 68 I HN 0.694 nan 8.210 nan 0.000 0.444 69 T N 2.954 117.577 114.554 0.115 0.000 2.864 69 T HA 0.857 5.208 4.350 0.001 0.000 0.289 69 T C -0.566 174.295 174.700 0.268 0.000 1.082 69 T CA -1.075 61.110 62.100 0.142 0.000 1.009 69 T CB 2.396 71.317 68.868 0.088 0.000 1.234 69 T HN 0.785 nan 8.240 nan 0.000 0.526 70 R N -0.516 120.135 120.500 0.252 0.000 2.734 70 R HA 0.701 5.042 4.340 0.001 0.000 0.271 70 R C -2.161 174.297 176.300 0.263 0.000 1.021 70 R CA -0.918 55.361 56.100 0.298 0.000 0.893 70 R CB 1.589 32.022 30.300 0.222 0.000 1.244 70 R HN 0.624 nan 8.270 nan 0.000 0.464 71 D N 1.303 121.850 120.400 0.246 0.000 2.402 71 D HA 0.110 4.751 4.640 0.001 0.000 0.252 71 D C 0.346 176.708 176.300 0.102 0.000 1.294 71 D CA -0.300 53.814 54.000 0.190 0.000 0.948 71 D CB 2.051 43.030 40.800 0.299 0.000 1.202 71 D HN 0.725 nan 8.370 nan 0.000 0.561 72 T N -0.254 114.345 114.554 0.076 0.000 2.904 72 T HA -0.088 4.262 4.350 0.001 0.000 0.267 72 T C 1.810 176.528 174.700 0.030 0.000 1.059 72 T CA 0.776 62.904 62.100 0.047 0.000 1.137 72 T CB 0.108 69.001 68.868 0.041 0.000 0.879 72 T HN 0.131 nan 8.240 nan 0.000 0.467 73 S N 1.878 117.599 115.700 0.035 0.000 2.368 73 S HA -0.020 4.450 4.470 0.001 0.000 0.225 73 S C 1.947 176.558 174.600 0.018 0.000 1.030 73 S CA 1.111 59.326 58.200 0.024 0.000 0.999 73 S CB -0.218 62.999 63.200 0.028 0.000 0.844 73 S HN 0.603 nan 8.310 nan 0.000 0.459 74 K N 0.696 121.110 120.400 0.025 0.000 2.400 74 K HA 0.172 4.493 4.320 0.001 0.000 0.194 74 K C 0.037 176.622 176.600 -0.025 0.000 1.033 74 K CA 0.016 56.307 56.287 0.006 0.000 1.021 74 K CB 0.006 32.519 32.500 0.022 0.000 0.808 74 K HN 0.191 nan 8.250 nan 0.000 0.505 75 N N 2.319 121.007 118.700 -0.020 0.000 2.663 75 N HA -0.181 4.559 4.740 0.001 0.000 0.263 75 N C -1.590 173.860 175.510 -0.099 0.000 1.109 75 N CA 0.883 53.907 53.050 -0.043 0.000 0.701 75 N CB -0.769 37.697 38.487 -0.036 0.000 0.879 75 N HN 0.496 nan 8.380 nan 0.000 0.550 76 Q N -0.433 119.306 119.800 -0.102 0.000 2.633 76 Q HA 0.588 4.928 4.340 0.001 0.000 0.289 76 Q C -1.318 174.616 176.000 -0.110 0.000 0.940 76 Q CA -1.128 54.539 55.803 -0.228 0.000 0.785 76 Q CB 0.849 29.351 28.738 -0.393 0.000 1.467 76 Q HN 0.189 nan 8.270 nan 0.000 0.401 77 F N -0.604 119.194 119.950 -0.253 0.000 2.518 77 F HA 0.756 5.283 4.527 0.001 0.000 0.323 77 F C -1.294 174.469 175.800 -0.062 0.000 1.129 77 F CA -1.218 56.738 58.000 -0.074 0.000 0.920 77 F CB 0.786 39.820 39.000 0.057 0.000 1.160 77 F HN 0.437 nan 8.300 nan 0.000 0.440 78 F N 2.737 122.800 119.950 0.188 0.000 2.370 78 F HA 0.687 5.215 4.527 0.001 0.000 0.319 78 F C -0.318 175.488 175.800 0.010 0.000 1.129 78 F CA -0.799 57.239 58.000 0.063 0.000 1.109 78 F CB 1.400 40.401 39.000 0.002 0.000 1.262 78 F HN 0.524 nan 8.300 nan 0.000 0.534 79 L N 1.615 122.867 121.223 0.047 0.000 2.431 79 L HA 0.498 4.839 4.340 0.001 0.000 0.266 79 L C -1.400 175.346 176.870 -0.206 0.000 0.978 79 L CA -0.457 54.210 54.840 -0.289 0.000 0.822 79 L CB 1.965 43.502 42.059 -0.871 0.000 1.310 79 L HN 0.584 nan 8.230 nan 0.000 0.409 80 Q N 3.170 122.849 119.800 -0.202 0.000 2.337 80 Q HA 0.546 4.886 4.340 0.001 0.000 0.260 80 Q C -1.540 174.365 176.000 -0.158 0.000 0.982 80 Q CA -0.234 55.477 55.803 -0.153 0.000 0.734 80 Q CB 1.585 30.259 28.738 -0.106 0.000 1.272 80 Q HN 0.688 nan 8.270 nan 0.000 0.461 81 L N 3.397 124.524 121.223 -0.159 0.000 2.783 81 L HA 0.877 5.217 4.340 0.001 0.000 0.205 81 L C -1.140 175.684 176.870 -0.076 0.000 1.985 81 L CA -0.752 54.015 54.840 -0.122 0.000 2.546 81 L CB 1.658 43.638 42.059 -0.132 0.000 2.829 81 L HN 0.407 nan 8.230 nan 0.000 0.614 82 V N 0.151 120.025 119.914 -0.066 0.000 2.874 82 V HA 0.402 4.523 4.120 0.001 0.000 0.251 82 V C -0.761 175.240 176.094 -0.155 0.000 1.750 82 V CA 0.319 62.575 62.300 -0.074 0.000 0.858 82 V CB 1.160 32.970 31.823 -0.022 0.000 1.228 82 V HN 1.098 nan 8.190 nan 0.000 0.487 83 T N 1.591 116.041 114.554 -0.174 0.000 2.844 83 T HA 0.468 4.818 4.350 0.001 0.000 0.274 83 T C 1.234 175.880 174.700 -0.090 0.000 0.991 83 T CA 0.191 62.154 62.100 -0.229 0.000 0.983 83 T CB 1.463 70.149 68.868 -0.303 0.000 1.310 83 T HN 1.180 nan 8.240 nan 0.000 0.596 84 T N -2.139 112.373 114.554 -0.069 0.000 3.118 84 T HA 0.080 4.430 4.350 0.001 0.000 0.260 84 T C 1.199 175.902 174.700 0.004 0.000 1.139 84 T CA 0.559 62.653 62.100 -0.010 0.000 1.085 84 T CB -0.474 68.397 68.868 0.005 0.000 0.934 84 T HN 0.570 nan 8.240 nan 0.000 0.518 85 E N 1.624 121.818 120.200 -0.010 0.000 2.418 85 E HA 0.054 4.405 4.350 0.001 0.000 0.197 85 E C 0.277 176.892 176.600 0.024 0.000 1.026 85 E CA 0.329 56.734 56.400 0.008 0.000 0.862 85 E CB -0.122 29.578 29.700 0.001 0.000 0.799 85 E HN 0.639 nan 8.360 nan 0.000 0.518 86 D N 0.057 120.474 120.400 0.028 0.000 2.348 86 D HA -0.026 4.615 4.640 0.001 0.000 0.253 86 D C 0.770 177.097 176.300 0.044 0.000 1.161 86 D CA 0.231 54.263 54.000 0.053 0.000 0.876 86 D CB 1.786 42.636 40.800 0.084 0.000 1.160 86 D HN -0.017 nan 8.370 nan 0.000 0.459 87 T N 1.970 116.546 114.554 0.036 0.000 2.777 87 T HA 0.071 4.422 4.350 0.001 0.000 0.266 87 T C 0.616 175.305 174.700 -0.017 0.000 1.040 87 T CA 1.183 63.298 62.100 0.026 0.000 1.141 87 T CB -0.067 68.825 68.868 0.039 0.000 0.868 87 T HN 0.787 nan 8.240 nan 0.000 0.444 88 A N -0.528 122.210 122.820 -0.136 0.000 2.439 88 A HA 0.090 4.411 4.320 0.001 0.000 0.686 88 A C 0.444 177.844 177.584 -0.308 0.000 0.142 88 A CA 0.732 52.529 52.037 -0.399 0.000 0.040 88 A CB -1.839 17.060 19.000 -0.167 0.000 3.973 88 A HN 1.132 nan 8.150 nan 0.000 0.548 89 T N 0.499 114.730 114.554 -0.538 0.000 3.844 89 T HA 0.030 4.380 4.350 0.001 0.000 0.378 89 T C -0.649 173.976 174.700 -0.125 0.000 0.761 89 T CA 0.397 62.381 62.100 -0.194 0.000 2.035 89 T CB -1.717 67.190 68.868 0.065 0.000 1.795 89 T HN 1.602 nan 8.240 nan 0.000 0.883 90 Y N 1.146 121.543 120.300 0.161 0.000 2.335 90 Y HA 0.576 5.127 4.550 0.001 0.000 0.331 90 Y C 0.488 176.490 175.900 0.171 0.000 1.094 90 Y CA -0.464 57.812 58.100 0.294 0.000 1.253 90 Y CB 0.456 39.151 38.460 0.391 0.000 1.203 90 Y HN 0.482 nan 8.280 nan 0.000 0.508 91 Y N 0.763 121.283 120.300 0.367 0.000 2.429 91 Y HA 0.448 4.998 4.550 0.001 0.000 0.342 91 Y C -0.452 175.420 175.900 -0.047 0.000 1.004 91 Y CA -1.330 56.883 58.100 0.188 0.000 1.075 91 Y CB 1.474 40.108 38.460 0.290 0.000 1.214 91 Y HN 0.536 nan 8.280 nan 0.000 0.455 92 c N 4.007 122.574 118.600 -0.056 0.000 2.168 92 c HA 0.756 5.326 4.570 0.001 0.000 0.333 92 c C 0.886 174.898 174.090 -0.130 0.000 1.106 92 c CA -0.751 55.378 56.329 -0.334 0.000 1.574 92 c CB -1.942 40.342 42.510 -0.378 0.000 2.055 92 c HN 0.884 nan 8.230 nan 0.000 0.473 93 A N 3.845 126.512 122.820 -0.255 0.000 2.257 93 A HA 0.900 5.221 4.320 0.001 0.000 0.290 93 A C 0.128 177.636 177.584 -0.126 0.000 1.201 93 A CA -0.417 51.389 52.037 -0.384 0.000 0.863 93 A CB 0.602 19.066 19.000 -0.894 0.000 1.256 93 A HN 0.826 nan 8.150 nan 0.000 0.506 94 R N -1.333 119.075 120.500 -0.152 0.000 2.561 94 R HA 0.416 4.756 4.340 0.001 0.000 0.266 94 R C -2.352 173.761 176.300 -0.310 0.000 1.091 94 R CA -0.478 55.477 56.100 -0.242 0.000 0.927 94 R CB 0.969 31.008 30.300 -0.435 0.000 1.240 94 R HN 0.686 nan 8.270 nan 0.000 0.449 95 Y N 2.063 122.137 120.300 -0.376 0.000 2.419 95 Y HA 0.257 4.807 4.550 0.001 0.000 0.328 95 Y C 0.290 175.924 175.900 -0.444 0.000 1.162 95 Y CA -0.533 57.309 58.100 -0.429 0.000 1.174 95 Y CB 1.287 39.585 38.460 -0.271 0.000 1.228 95 Y HN 0.647 nan 8.280 nan 0.000 0.473 96 Y N 2.125 122.282 120.300 -0.238 0.000 2.464 96 Y HA 0.054 4.604 4.550 0.001 0.000 0.288 96 Y C -0.513 174.929 175.900 -0.764 0.000 1.133 96 Y CA 0.941 58.772 58.100 -0.448 0.000 1.223 96 Y CB 0.121 38.520 38.460 -0.102 0.000 1.187 96 Y HN 0.600 nan 8.280 nan 0.000 0.539 97 Y N -1.599 118.449 120.300 -0.420 0.000 2.508 97 Y HA -0.060 4.490 4.550 0.001 0.000 0.043 97 Y C 0.753 176.211 175.900 -0.736 0.000 1.703 97 Y CA -0.176 57.304 58.100 -1.032 0.000 1.418 97 Y CB -1.461 36.141 38.460 -1.430 0.000 2.063 97 Y HN 0.567 nan 8.280 nan 0.000 0.254 98 G N 0.937 109.369 108.800 -0.613 0.000 2.475 98 G HA2 -0.173 3.787 3.960 0.001 0.000 0.209 98 G HA3 -0.173 3.787 3.960 0.001 0.000 0.209 98 G C -0.434 174.211 174.900 -0.426 0.000 1.127 98 G CA 0.376 45.157 45.100 -0.532 0.000 0.681 98 G HN 2.045 nan 8.290 nan 0.000 0.517 99 Y N -1.101 119.092 120.300 -0.178 0.000 2.344 99 Y HA 0.664 5.214 4.550 0.001 0.000 0.328 99 Y C -0.568 175.306 175.900 -0.045 0.000 1.067 99 Y CA -2.890 55.159 58.100 -0.085 0.000 1.247 99 Y CB -0.209 38.175 38.460 -0.127 0.000 1.113 99 Y HN 0.243 nan 8.280 nan 0.000 0.465 100 W N 4.815 126.174 121.300 0.098 0.000 2.266 100 W HA 0.491 5.151 4.660 0.001 0.000 0.317 100 W C -0.360 176.313 176.519 0.257 0.000 1.310 100 W CA 0.029 57.417 57.345 0.071 0.000 1.207 100 W CB 0.348 29.726 29.460 -0.138 0.000 1.199 100 W HN 0.571 nan 8.180 nan 0.000 0.544 101 Y N 1.124 121.611 120.300 0.311 0.000 2.661 101 Y HA 0.522 5.072 4.550 0.001 0.000 0.339 101 Y C -2.217 173.668 175.900 -0.026 0.000 1.186 101 Y CA -3.158 55.028 58.100 0.143 0.000 1.137 101 Y CB -0.092 38.397 38.460 0.049 0.000 1.354 101 Y HN 0.265 nan 8.280 nan 0.000 0.469 102 F N 2.834 122.711 119.950 -0.120 0.000 2.443 102 F HA 0.530 5.057 4.527 0.001 0.000 0.335 102 F C 0.534 176.132 175.800 -0.337 0.000 1.104 102 F CA 0.040 57.886 58.000 -0.256 0.000 1.013 102 F CB 1.952 40.949 39.000 -0.005 0.000 1.136 102 F HN 0.844 nan 8.300 nan 0.000 0.470 103 D N 0.893 121.187 120.400 -0.177 0.000 3.081 103 D HA -0.015 4.625 4.640 0.001 0.000 0.243 103 D C 1.729 178.073 176.300 0.072 0.000 1.388 103 D CA 0.611 54.509 54.000 -0.171 0.000 1.245 103 D CB -0.020 40.495 40.800 -0.476 0.000 1.319 103 D HN 0.165 nan 8.370 nan 0.000 0.377 104 V N -1.256 118.688 119.914 0.050 0.000 2.222 104 V HA 0.063 4.183 4.120 0.001 0.000 0.240 104 V C 0.192 176.472 176.094 0.310 0.000 1.040 104 V CA 1.031 63.401 62.300 0.117 0.000 0.988 104 V CB -1.404 30.433 31.823 0.023 0.000 0.633 104 V HN 0.465 nan 8.190 nan 0.000 0.452 105 W N -0.506 120.793 121.300 -0.003 0.000 3.078 105 W HA 0.221 4.882 4.660 0.001 0.000 0.460 105 W C 0.934 177.520 176.519 0.112 0.000 1.864 105 W CA 0.501 57.863 57.345 0.029 0.000 0.459 105 W CB -1.527 27.901 29.460 -0.053 0.000 2.859 105 W HN 0.708 nan 8.180 nan 0.000 0.416 106 G N 1.045 110.074 108.800 0.382 0.000 2.529 106 G HA2 0.240 4.201 3.960 0.001 0.000 0.277 106 G HA3 0.240 4.201 3.960 0.001 0.000 0.277 106 G C 0.491 175.597 174.900 0.343 0.000 1.383 106 G CA 0.645 45.926 45.100 0.303 0.000 1.050 106 G HN 0.560 nan 8.290 nan 0.000 0.526 107 Q N -1.582 118.298 119.800 0.135 0.000 1.911 107 Q HA 0.356 4.696 4.340 0.001 0.000 0.202 107 Q C 1.847 177.757 176.000 -0.150 0.000 0.976 107 Q CA 2.459 58.285 55.803 0.039 0.000 0.845 107 Q CB -0.183 28.546 28.738 -0.016 0.000 0.903 107 Q HN 0.847 nan 8.270 nan 0.000 0.437 108 G N -2.397 106.160 108.800 -0.404 0.000 4.444 108 G HA2 -0.097 3.863 3.960 0.001 0.000 0.158 108 G HA3 -0.097 3.863 3.960 0.001 0.000 0.158 108 G C -0.393 174.277 174.900 -0.385 0.000 1.789 108 G CA -0.018 44.636 45.100 -0.743 0.000 0.886 108 G HN 0.456 nan 8.290 nan 0.000 0.284 109 T N 1.545 115.986 114.554 -0.187 0.000 0.635 109 T HA 0.006 4.357 4.350 0.001 0.000 0.763 109 T C 0.339 175.000 174.700 -0.064 0.000 0.991 109 T CA 1.907 63.959 62.100 -0.080 0.000 4.023 109 T CB -1.132 67.737 68.868 0.001 0.000 2.272 109 T HN 1.857 nan 8.240 nan 0.000 0.391 110 T N 4.985 119.486 114.554 -0.088 0.000 2.875 110 T HA 0.566 4.917 4.350 0.001 0.000 0.307 110 T C -0.042 174.628 174.700 -0.051 0.000 1.013 110 T CA -1.089 60.952 62.100 -0.098 0.000 0.970 110 T CB 0.932 69.700 68.868 -0.167 0.000 0.986 110 T HN 0.604 nan 8.240 nan 0.000 0.536 111 L N 3.611 124.842 121.223 0.013 0.000 2.325 111 L HA 0.739 5.080 4.340 0.001 0.000 0.279 111 L C -0.330 176.564 176.870 0.040 0.000 1.054 111 L CA 0.070 54.947 54.840 0.061 0.000 0.804 111 L CB 1.642 43.822 42.059 0.201 0.000 1.200 111 L HN 0.757 nan 8.230 nan 0.000 0.436 112 T N 3.752 118.324 114.554 0.029 0.000 2.893 112 T HA 0.547 4.897 4.350 0.001 0.000 0.293 112 T C -0.921 173.827 174.700 0.080 0.000 1.027 112 T CA -0.495 61.632 62.100 0.044 0.000 0.988 112 T CB 1.729 70.606 68.868 0.015 0.000 1.043 112 T HN 0.346 nan 8.240 nan 0.000 0.461 113 V N 2.676 122.645 119.914 0.092 0.000 2.348 113 V HA 0.705 4.825 4.120 0.001 0.000 0.270 113 V C 0.196 176.361 176.094 0.117 0.000 1.037 113 V CA -0.258 62.097 62.300 0.092 0.000 0.872 113 V CB 0.729 32.588 31.823 0.061 0.000 1.002 113 V HN 0.938 nan 8.190 nan 0.000 0.464 114 S N 2.822 118.614 115.700 0.153 0.000 2.607 114 S HA 0.465 4.935 4.470 0.001 0.000 0.273 114 S C 0.682 175.367 174.600 0.142 0.000 1.148 114 S CA -0.299 58.007 58.200 0.178 0.000 0.833 114 S CB 2.412 65.814 63.200 0.336 0.000 1.130 114 S HN 0.565 nan 8.310 nan 0.000 0.470 115 S N 1.093 116.846 115.700 0.088 0.000 2.548 115 S HA 0.380 4.850 4.470 0.001 0.000 0.215 115 S C 0.763 175.372 174.600 0.015 0.000 0.976 115 S CA 0.217 58.449 58.200 0.053 0.000 0.908 115 S CB 0.011 63.232 63.200 0.035 0.000 0.781 115 S HN 0.862 nan 8.310 nan 0.000 0.519 116 A N 1.764 124.565 122.820 -0.032 0.000 2.327 116 A HA 0.542 4.863 4.320 0.001 0.000 0.255 116 A C 0.282 177.829 177.584 -0.060 0.000 1.099 116 A CA -0.202 51.726 52.037 -0.181 0.000 0.801 116 A CB 0.238 18.870 19.000 -0.612 0.000 1.062 116 A HN 0.203 nan 8.150 nan 0.000 0.496 117 K N -0.373 119.972 120.400 -0.092 0.000 2.098 117 K HA 0.450 4.770 4.320 0.001 0.000 0.257 117 K C -0.333 176.357 176.600 0.150 0.000 0.999 117 K CA -0.000 56.306 56.287 0.033 0.000 0.924 117 K CB 0.753 33.257 32.500 0.006 0.000 1.028 117 K HN 0.611 nan 8.250 nan 0.000 0.466 118 T N 2.568 117.239 114.554 0.195 0.000 2.794 118 T HA 0.254 4.604 4.350 0.001 0.000 0.296 118 T C -0.528 174.299 174.700 0.212 0.000 0.949 118 T CA -0.236 62.020 62.100 0.260 0.000 1.101 118 T CB 0.591 69.555 68.868 0.159 0.000 0.905 118 T HN 0.541 nan 8.240 nan 0.000 0.516 119 T N 2.443 117.172 114.554 0.291 0.000 2.885 119 T HA 0.679 5.030 4.350 0.001 0.000 0.285 119 T C 0.174 175.043 174.700 0.282 0.000 1.019 119 T CA -0.762 61.478 62.100 0.233 0.000 1.010 119 T CB 1.593 70.589 68.868 0.213 0.000 1.022 119 T HN 0.714 nan 8.240 nan 0.000 0.466 120 A N 3.582 126.522 122.820 0.200 0.000 2.322 120 A HA 0.717 5.038 4.320 0.001 0.000 0.269 120 A C -2.325 175.355 177.584 0.160 0.000 1.094 120 A CA -1.516 50.633 52.037 0.187 0.000 0.807 120 A CB -0.112 18.952 19.000 0.105 0.000 1.047 120 A HN 0.568 nan 8.150 nan 0.000 0.487 121 P HA 0.354 nan 4.420 nan 0.000 0.281 121 P C -0.826 176.427 177.300 -0.079 0.000 1.249 121 P CA -0.322 62.767 63.100 -0.019 0.000 0.810 121 P CB 1.449 33.004 31.700 -0.242 0.000 1.008 122 S N 0.619 116.236 115.700 -0.138 0.000 2.659 122 S HA 0.358 4.829 4.470 0.001 0.000 0.312 122 S C -0.186 174.082 174.600 -0.554 0.000 1.114 122 S CA -0.593 57.410 58.200 -0.329 0.000 1.063 122 S CB 0.890 63.913 63.200 -0.294 0.000 0.996 122 S HN 0.163 nan 8.310 nan 0.000 0.478 123 V N 4.398 124.000 119.914 -0.520 0.000 2.439 123 V HA 0.485 4.605 4.120 0.001 0.000 0.282 123 V C -1.188 174.615 176.094 -0.485 0.000 1.039 123 V CA -0.523 61.527 62.300 -0.417 0.000 0.913 123 V CB 0.351 32.034 31.823 -0.234 0.000 0.983 123 V HN 0.766 nan 8.190 nan 0.000 0.460 124 Y N 5.350 125.653 120.300 0.004 0.000 2.425 124 Y HA 0.594 5.144 4.550 0.000 0.000 0.344 124 Y C -2.205 173.711 175.900 0.028 0.000 0.969 124 Y CA -2.941 55.170 58.100 0.019 0.000 1.052 124 Y CB 2.084 40.558 38.460 0.024 0.000 1.215 124 Y HN 0.442 nan 8.280 nan 0.000 0.451 125 P HA 0.442 nan 4.420 nan 0.000 0.286 125 P C -1.137 176.242 177.300 0.132 0.000 1.261 125 P CA -0.343 62.845 63.100 0.146 0.000 0.821 125 P CB 1.906 33.687 31.700 0.135 0.000 1.013 126 L N 1.304 122.596 121.223 0.116 0.000 2.386 126 L HA 0.623 4.963 4.340 0.001 0.000 0.271 126 L C 0.320 177.207 176.870 0.029 0.000 0.993 126 L CA -1.158 53.725 54.840 0.072 0.000 0.819 126 L CB 2.100 44.199 42.059 0.068 0.000 1.294 126 L HN 0.364 nan 8.230 nan 0.000 0.414 127 A N 4.170 126.993 122.820 0.006 0.000 2.362 127 A HA 0.622 4.943 4.320 0.001 0.000 0.276 127 A C -2.227 175.263 177.584 -0.157 0.000 1.153 127 A CA -1.186 50.821 52.037 -0.050 0.000 0.813 127 A CB -0.253 18.765 19.000 0.031 0.000 1.081 127 A HN 0.437 nan 8.150 nan 0.000 0.507 128 P HA 0.289 nan 4.420 nan 0.000 0.271 128 P C -0.812 176.358 177.300 -0.217 0.000 1.226 128 P CA 0.130 63.006 63.100 -0.374 0.000 0.765 128 P CB 0.882 32.165 31.700 -0.695 0.000 0.835 129 V N 2.197 122.032 119.914 -0.131 0.000 2.656 129 V HA 0.335 4.455 4.120 0.001 0.000 0.307 129 V C -0.020 176.039 176.094 -0.058 0.000 1.051 129 V CA -0.638 61.621 62.300 -0.068 0.000 0.893 129 V CB 1.496 33.295 31.823 -0.041 0.000 0.999 129 V HN 0.752 nan 8.190 nan 0.000 0.426 130 S N 2.858 118.538 115.700 -0.035 0.000 3.385 130 S HA -0.146 4.324 4.470 0.001 0.000 0.613 130 S C 0.696 175.277 174.600 -0.032 0.000 0.653 130 S CA 0.722 58.907 58.200 -0.025 0.000 1.401 130 S CB -0.921 62.266 63.200 -0.022 0.000 1.031 130 S HN 1.935 nan 8.310 nan 0.000 0.883 131 S N 0.649 116.338 115.700 -0.018 0.000 3.445 131 S HA -0.233 4.237 4.470 0.001 0.000 0.319 131 S C 0.378 174.957 174.600 -0.034 0.000 1.209 131 S CA 1.015 59.206 58.200 -0.016 0.000 0.934 131 S CB -1.471 61.720 63.200 -0.015 0.000 0.999 131 S HN 2.225 nan 8.310 nan 0.000 0.582 132 V N -0.475 119.404 119.914 -0.057 0.000 4.438 132 V HA -0.195 3.926 4.120 0.001 0.000 0.425 132 V C 0.285 176.285 176.094 -0.157 0.000 0.682 132 V CA 1.593 63.819 62.300 -0.124 0.000 1.725 132 V CB -1.939 29.845 31.823 -0.066 0.000 2.088 132 V HN 0.722 nan 8.190 nan 0.000 0.484 133 T N 6.650 121.093 114.554 -0.185 0.000 3.009 133 T HA 0.629 4.979 4.350 0.001 0.000 0.346 133 T C -0.115 174.464 174.700 -0.201 0.000 1.092 133 T CA -0.596 61.406 62.100 -0.164 0.000 1.080 133 T CB 1.065 69.879 68.868 -0.091 0.000 1.037 133 T HN 0.365 nan 8.240 nan 0.000 0.487 134 L N 1.918 122.979 121.223 -0.270 0.000 2.479 134 L HA 0.817 5.158 4.340 0.001 0.000 0.248 134 L C 1.131 177.956 176.870 -0.074 0.000 1.205 134 L CA 0.201 54.896 54.840 -0.242 0.000 0.817 134 L CB 0.373 42.233 42.059 -0.331 0.000 1.162 134 L HN 0.760 nan 8.230 nan 0.000 0.486 135 G N -1.616 107.246 108.800 0.105 0.000 2.698 135 G HA2 0.516 4.477 3.960 0.001 0.000 0.293 135 G HA3 0.516 4.477 3.960 0.001 0.000 0.293 135 G C -2.267 172.858 174.900 0.374 0.000 1.437 135 G CA -0.401 44.856 45.100 0.262 0.000 0.852 135 G HN 0.685 nan 8.290 nan 0.000 0.499 136 c N 1.435 120.239 118.600 0.339 0.000 2.446 136 c HA 0.712 5.282 4.570 0.001 0.000 0.329 136 c C -0.985 173.176 174.090 0.119 0.000 1.166 136 c CA -0.704 55.722 56.329 0.161 0.000 1.341 136 c CB 0.179 42.660 42.510 -0.047 0.000 1.970 136 c HN 0.821 nan 8.230 nan 0.000 0.452 137 L N 7.255 128.541 121.223 0.105 0.000 2.280 137 L HA 0.737 5.077 4.340 0.001 0.000 0.287 137 L C -0.669 176.241 176.870 0.067 0.000 1.023 137 L CA 0.122 55.033 54.840 0.119 0.000 0.819 137 L CB 1.442 43.608 42.059 0.178 0.000 1.212 137 L HN 0.526 nan 8.230 nan 0.000 0.420 138 V N 6.120 126.061 119.914 0.045 0.000 2.378 138 V HA 0.593 4.713 4.120 0.001 0.000 0.288 138 V C -0.312 175.860 176.094 0.130 0.000 1.016 138 V CA -0.650 61.638 62.300 -0.020 0.000 0.840 138 V CB 1.181 32.919 31.823 -0.142 0.000 0.994 138 V HN 0.822 nan 8.190 nan 0.000 0.431 139 K N 2.507 122.995 120.400 0.148 0.000 2.532 139 K HA 0.792 5.112 4.320 0.001 0.000 0.265 139 K C 0.202 176.943 176.600 0.236 0.000 0.948 139 K CA -0.420 56.015 56.287 0.246 0.000 0.842 139 K CB 2.302 34.931 32.500 0.216 0.000 1.392 139 K HN 1.056 nan 8.250 nan 0.000 0.436 140 G N 1.173 110.111 108.800 0.229 0.000 2.203 140 G HA2 -0.216 3.744 3.960 0.001 0.000 0.231 140 G HA3 -0.216 3.744 3.960 0.001 0.000 0.231 140 G C -0.848 174.203 174.900 0.251 0.000 1.058 140 G CA 0.569 45.778 45.100 0.181 0.000 0.781 140 G HN 0.838 nan 8.290 nan 0.000 0.496 141 Y N -2.030 118.347 120.300 0.128 0.000 2.602 141 Y HA 0.891 5.442 4.550 0.001 0.000 0.342 141 Y C -0.884 175.231 175.900 0.359 0.000 1.029 141 Y CA -3.564 54.630 58.100 0.158 0.000 1.080 141 Y CB 1.589 40.015 38.460 -0.057 0.000 1.284 141 Y HN 0.418 nan 8.280 nan 0.000 0.485 142 F N 3.952 124.070 119.950 0.279 0.000 2.623 142 F HA 0.663 5.190 4.527 0.001 0.000 0.323 142 F C -2.982 173.033 175.800 0.358 0.000 1.158 142 F CA -1.780 56.371 58.000 0.251 0.000 1.030 142 F CB 2.442 41.525 39.000 0.138 0.000 1.280 142 F HN 0.478 nan 8.300 nan 0.000 0.474 143 P HA 0.327 nan 4.420 nan 0.000 0.348 143 P C -1.131 176.106 177.300 -0.104 0.000 1.208 143 P CA -0.287 62.544 63.100 -0.449 0.000 0.780 143 P CB 1.474 32.725 31.700 -0.749 0.000 1.684 144 E N 0.407 120.416 120.200 -0.317 0.000 2.343 144 E HA 0.406 4.757 4.350 0.001 0.000 0.269 144 E C -1.910 174.668 176.600 -0.037 0.000 1.047 144 E CA -1.000 55.269 56.400 -0.218 0.000 0.874 144 E CB 0.127 29.587 29.700 -0.400 0.000 1.033 144 E HN 0.378 nan 8.360 nan 0.000 0.409 145 P HA 0.382 nan 4.420 nan 0.000 0.298 145 P C -1.275 176.021 177.300 -0.007 0.000 1.253 145 P CA -0.742 62.350 63.100 -0.014 0.000 1.115 145 P CB 1.557 33.208 31.700 -0.081 0.000 1.592 146 V N -3.389 116.444 119.914 -0.133 0.000 2.540 146 V HA 0.656 4.777 4.120 0.001 0.000 0.302 146 V C -0.332 175.675 176.094 -0.146 0.000 1.035 146 V CA -0.441 61.729 62.300 -0.216 0.000 0.873 146 V CB 1.099 32.626 31.823 -0.494 0.000 0.992 146 V HN 0.433 nan 8.190 nan 0.000 0.428 147 T N 6.577 121.062 114.554 -0.116 0.000 2.727 147 T HA 0.550 4.901 4.350 0.001 0.000 0.298 147 T C -0.363 174.260 174.700 -0.129 0.000 0.942 147 T CA 0.096 62.138 62.100 -0.098 0.000 0.997 147 T CB 0.601 69.427 68.868 -0.070 0.000 0.917 147 T HN 0.692 nan 8.240 nan 0.000 0.487 148 L N 4.776 125.920 121.223 -0.131 0.000 2.313 148 L HA 0.635 4.975 4.340 0.001 0.000 0.283 148 L C -0.121 176.653 176.870 -0.160 0.000 1.013 148 L CA -0.328 54.399 54.840 -0.188 0.000 0.816 148 L CB 1.207 43.151 42.059 -0.191 0.000 1.236 148 L HN 0.748 nan 8.230 nan 0.000 0.419 149 T N -0.721 113.706 114.554 -0.213 0.000 2.916 149 T HA 0.416 4.767 4.350 0.001 0.000 0.298 149 T C -1.214 173.385 174.700 -0.169 0.000 1.031 149 T CA -0.606 61.429 62.100 -0.109 0.000 0.993 149 T CB 0.823 69.663 68.868 -0.046 0.000 1.045 149 T HN 0.408 nan 8.240 nan 0.000 0.454 150 W N 1.816 123.105 121.300 -0.018 0.000 2.338 150 W HA 0.480 5.143 4.660 0.004 0.000 0.307 150 W C 0.484 177.002 176.519 -0.003 0.000 1.167 150 W CA 0.094 57.434 57.345 -0.007 0.000 1.208 150 W CB 0.172 29.627 29.460 -0.008 0.000 1.228 150 W HN 0.949 nan 8.180 nan 0.000 0.499 151 N N 2.312 121.130 118.700 0.196 0.000 2.738 151 N HA -0.259 4.481 4.740 0.001 0.000 0.249 151 N C 0.149 175.701 175.510 0.070 0.000 1.047 151 N CA 1.070 54.195 53.050 0.125 0.000 0.707 151 N CB -1.320 37.252 38.487 0.141 0.000 0.937 151 N HN 0.475 nan 8.380 nan 0.000 0.545 152 S N -2.366 113.355 115.700 0.034 0.000 3.476 152 S HA -0.148 4.323 4.470 0.001 0.000 0.309 152 S C 1.264 175.876 174.600 0.020 0.000 1.222 152 S CA 1.698 59.905 58.200 0.012 0.000 0.922 152 S CB -1.574 61.632 63.200 0.010 0.000 1.023 152 S HN 1.675 nan 8.310 nan 0.000 0.591 153 G N -0.988 107.836 108.800 0.041 0.000 2.140 153 G HA2 -0.234 3.727 3.960 0.001 0.000 0.211 153 G HA3 -0.234 3.727 3.960 0.001 0.000 0.211 153 G C 0.498 175.424 174.900 0.044 0.000 1.013 153 G CA 0.553 45.678 45.100 0.041 0.000 0.705 153 G HN 0.742 nan 8.290 nan 0.000 0.508 154 S N -1.213 114.523 115.700 0.059 0.000 2.460 154 S HA 0.300 4.771 4.470 0.001 0.000 0.226 154 S C 0.793 175.422 174.600 0.049 0.000 1.057 154 S CA 0.492 58.720 58.200 0.048 0.000 0.948 154 S CB 0.281 63.510 63.200 0.048 0.000 0.822 154 S HN 0.611 nan 8.310 nan 0.000 0.512 155 L N 3.044 124.312 121.223 0.076 0.000 2.260 155 L HA 0.391 4.731 4.340 0.001 0.000 0.289 155 L C 0.682 177.580 176.870 0.047 0.000 1.057 155 L CA 0.129 55.000 54.840 0.052 0.000 0.811 155 L CB 0.874 42.970 42.059 0.062 0.000 1.184 155 L HN 0.166 nan 8.230 nan 0.000 0.429 156 S N 0.269 115.969 115.700 0.001 0.000 2.604 156 S HA 0.258 4.729 4.470 0.001 0.000 0.235 156 S C 0.564 175.121 174.600 -0.071 0.000 1.043 156 S CA -0.279 57.910 58.200 -0.018 0.000 0.997 156 S CB 0.041 63.234 63.200 -0.011 0.000 0.956 156 S HN 0.501 nan 8.310 nan 0.000 0.535 157 S N 1.775 117.428 115.700 -0.078 0.000 2.499 157 S HA 0.556 5.027 4.470 0.001 0.000 0.275 157 S C 1.185 175.697 174.600 -0.147 0.000 1.257 157 S CA 0.211 58.352 58.200 -0.099 0.000 1.050 157 S CB 0.653 63.813 63.200 -0.067 0.000 0.937 157 S HN 1.151 nan 8.310 nan 0.000 0.490 158 G N 1.974 110.665 108.800 -0.181 0.000 2.148 158 G HA2 -0.237 3.724 3.960 0.001 0.000 0.254 158 G HA3 -0.237 3.724 3.960 0.001 0.000 0.254 158 G C 0.057 174.771 174.900 -0.310 0.000 0.981 158 G CA -0.067 44.912 45.100 -0.203 0.000 0.670 158 G HN 0.694 nan 8.290 nan 0.000 0.528 159 V N 1.162 120.865 119.914 -0.351 0.000 2.408 159 V HA 0.474 4.595 4.120 0.001 0.000 0.267 159 V C 0.252 176.092 176.094 -0.423 0.000 1.047 159 V CA -0.236 61.891 62.300 -0.288 0.000 0.937 159 V CB 0.831 32.586 31.823 -0.113 0.000 0.999 159 V HN 0.408 nan 8.190 nan 0.000 0.472 160 H N 1.781 120.768 119.070 -0.138 0.000 2.762 160 H HA 0.428 4.984 4.556 0.000 0.000 0.310 160 H C -0.027 175.032 175.328 -0.448 0.000 1.004 160 H CA -0.365 55.499 56.048 -0.307 0.000 1.267 160 H CB 1.187 30.723 29.762 -0.377 0.000 1.437 160 H HN 0.605 nan 8.280 nan 0.000 0.498 161 T N 4.508 118.908 114.554 -0.257 0.000 2.743 161 T HA 0.247 4.597 4.350 0.001 0.000 0.293 161 T C -0.158 174.369 174.700 -0.288 0.000 0.945 161 T CA -0.505 61.490 62.100 -0.175 0.000 1.030 161 T CB 0.059 68.901 68.868 -0.043 0.000 0.912 161 T HN 0.221 nan 8.240 nan 0.000 0.483 162 F N 4.844 124.849 119.950 0.092 0.000 2.385 162 F HA 0.420 4.947 4.527 -0.000 0.000 0.336 162 F C -1.433 174.401 175.800 0.056 0.000 1.100 162 F CA -2.426 55.617 58.000 0.072 0.000 1.116 162 F CB 0.530 39.574 39.000 0.073 0.000 1.166 162 F HN 0.341 nan 8.300 nan 0.000 0.511 163 P HA 0.290 nan 4.420 nan 0.000 0.276 163 P C -1.180 176.205 177.300 0.142 0.000 1.252 163 P CA -0.502 62.674 63.100 0.126 0.000 0.802 163 P CB 0.924 32.676 31.700 0.086 0.000 1.035 164 A N 1.341 124.221 122.820 0.100 0.000 2.363 164 A HA 0.431 4.751 4.320 0.001 0.000 0.270 164 A C -0.010 177.688 177.584 0.190 0.000 1.121 164 A CA -0.389 51.733 52.037 0.142 0.000 0.800 164 A CB -0.053 18.982 19.000 0.058 0.000 1.052 164 A HN 0.335 nan 8.150 nan 0.000 0.493 165 V N 3.803 123.837 119.914 0.200 0.000 2.483 165 V HA 0.297 4.417 4.120 0.001 0.000 0.295 165 V C 0.079 176.249 176.094 0.126 0.000 1.035 165 V CA -0.784 61.607 62.300 0.153 0.000 0.896 165 V CB 1.582 33.456 31.823 0.086 0.000 0.986 165 V HN 0.804 nan 8.190 nan 0.000 0.447 166 L N 6.273 127.522 121.223 0.043 0.000 2.265 166 L HA 0.495 4.835 4.340 0.001 0.000 0.288 166 L C -0.462 176.335 176.870 -0.122 0.000 1.058 166 L CA -0.106 54.622 54.840 -0.185 0.000 0.809 166 L CB 1.273 43.224 42.059 -0.181 0.000 1.179 166 L HN 0.906 nan 8.230 nan 0.000 0.429 167 Q N 3.414 123.123 119.800 -0.151 0.000 2.932 167 Q HA 0.259 4.599 4.340 0.001 0.000 0.248 167 Q C -0.632 175.303 176.000 -0.108 0.000 0.982 167 Q CA -0.557 55.192 55.803 -0.091 0.000 0.730 167 Q CB 0.676 29.384 28.738 -0.050 0.000 1.249 167 Q HN 0.591 nan 8.270 nan 0.000 0.476 168 S N 2.199 117.834 115.700 -0.109 0.000 3.530 168 S HA -0.168 4.303 4.470 0.001 0.000 0.472 168 S C -0.440 174.064 174.600 -0.159 0.000 0.818 168 S CA 1.020 59.154 58.200 -0.110 0.000 1.367 168 S CB -1.334 61.818 63.200 -0.079 0.000 0.912 168 S HN 0.907 nan 8.310 nan 0.000 0.672 169 D N -1.212 119.069 120.400 -0.199 0.000 2.811 169 D HA -0.165 4.475 4.640 0.001 0.000 0.231 169 D C -0.514 175.593 176.300 -0.323 0.000 1.157 169 D CA 1.367 55.172 54.000 -0.325 0.000 0.716 169 D CB -0.491 40.055 40.800 -0.423 0.000 1.077 169 D HN 0.481 nan 8.370 nan 0.000 0.428 170 L N -0.239 120.838 121.223 -0.243 0.000 2.466 170 L HA 0.569 4.910 4.340 0.001 0.000 0.258 170 L C -1.319 175.345 176.870 -0.343 0.000 0.973 170 L CA -0.881 53.861 54.840 -0.165 0.000 0.826 170 L CB 1.558 43.559 42.059 -0.096 0.000 1.372 170 L HN -0.057 nan 8.230 nan 0.000 0.409 171 Y N 0.599 120.785 120.300 -0.191 0.000 2.509 171 Y HA 0.764 5.315 4.550 0.001 0.000 0.341 171 Y C -0.090 175.660 175.900 -0.250 0.000 1.038 171 Y CA -0.716 57.163 58.100 -0.368 0.000 1.089 171 Y CB 2.536 40.497 38.460 -0.830 0.000 1.241 171 Y HN 0.428 nan 8.280 nan 0.000 0.468 172 T N 3.966 118.601 114.554 0.134 0.000 2.965 172 T HA 0.451 4.802 4.350 0.001 0.000 0.306 172 T C -1.313 173.527 174.700 0.234 0.000 0.991 172 T CA -0.478 61.743 62.100 0.202 0.000 1.001 172 T CB 0.574 69.516 68.868 0.124 0.000 0.984 172 T HN 0.469 nan 8.240 nan 0.000 0.446 173 L N 3.318 124.724 121.223 0.305 0.000 2.342 173 L HA 0.889 5.230 4.340 0.001 0.000 0.271 173 L C -0.245 176.729 176.870 0.173 0.000 1.008 173 L CA -0.192 54.784 54.840 0.228 0.000 0.818 173 L CB 1.649 43.838 42.059 0.216 0.000 1.296 173 L HN 0.784 nan 8.230 nan 0.000 0.427 174 S N 1.740 117.567 115.700 0.211 0.000 2.651 174 S HA 0.858 5.328 4.470 0.001 0.000 0.279 174 S C -0.890 173.965 174.600 0.424 0.000 1.148 174 S CA -0.703 57.641 58.200 0.240 0.000 0.837 174 S CB 1.804 65.087 63.200 0.138 0.000 1.138 174 S HN 0.691 nan 8.310 nan 0.000 0.478 175 S N -0.019 115.948 115.700 0.446 0.000 2.570 175 S HA 0.853 5.324 4.470 0.001 0.000 0.270 175 S C -1.673 173.264 174.600 0.560 0.000 1.149 175 S CA -0.174 58.337 58.200 0.518 0.000 0.837 175 S CB 1.368 64.820 63.200 0.420 0.000 1.124 175 S HN 1.848 nan 8.310 nan 0.000 0.465 176 S N 1.001 116.976 115.700 0.458 0.000 2.536 176 S HA 0.791 5.261 4.470 0.001 0.000 0.271 176 S C -1.459 173.106 174.600 -0.059 0.000 1.134 176 S CA -0.710 57.633 58.200 0.239 0.000 0.897 176 S CB 1.293 64.676 63.200 0.304 0.000 1.094 176 S HN 1.147 nan 8.310 nan 0.000 0.473 177 V N 1.742 121.428 119.914 -0.379 0.000 2.789 177 V HA 0.806 4.927 4.120 0.001 0.000 0.311 177 V C -1.110 174.788 176.094 -0.328 0.000 1.073 177 V CA -0.124 61.868 62.300 -0.514 0.000 0.921 177 V CB 2.322 33.489 31.823 -1.094 0.000 1.009 177 V HN 1.144 nan 8.190 nan 0.000 0.426 178 T N 6.143 120.573 114.554 -0.208 0.000 2.786 178 T HA 0.694 5.044 4.350 0.001 0.000 0.283 178 T C -0.423 174.202 174.700 -0.125 0.000 0.992 178 T CA -0.331 61.687 62.100 -0.137 0.000 0.954 178 T CB 1.218 70.054 68.868 -0.054 0.000 0.934 178 T HN 0.995 nan 8.240 nan 0.000 0.440 179 V N 0.342 120.188 119.914 -0.113 0.000 3.156 179 V HA 0.868 4.988 4.120 0.001 0.000 0.311 179 V C 0.401 176.478 176.094 -0.028 0.000 1.208 179 V CA -1.326 60.935 62.300 -0.066 0.000 1.063 179 V CB 1.238 33.028 31.823 -0.055 0.000 1.098 179 V HN 0.856 nan 8.190 nan 0.000 0.452 180 T N -1.496 113.059 114.554 0.002 0.000 2.788 180 T HA 0.295 4.646 4.350 0.001 0.000 0.287 180 T C 0.975 175.710 174.700 0.058 0.000 1.007 180 T CA 0.318 62.431 62.100 0.022 0.000 1.005 180 T CB 0.977 69.858 68.868 0.021 0.000 1.012 180 T HN 0.786 nan 8.240 nan 0.000 0.530 181 S N 0.455 116.193 115.700 0.063 0.000 2.489 181 S HA -0.033 4.438 4.470 0.001 0.000 0.228 181 S C 2.188 176.847 174.600 0.098 0.000 0.995 181 S CA 0.598 58.859 58.200 0.102 0.000 0.934 181 S CB -0.413 62.835 63.200 0.080 0.000 0.771 181 S HN 0.906 nan 8.310 nan 0.000 0.522 182 S N 0.927 116.667 115.700 0.066 0.000 2.527 182 S HA 0.004 4.475 4.470 0.001 0.000 0.222 182 S C 1.535 176.167 174.600 0.054 0.000 0.985 182 S CA 0.662 58.891 58.200 0.048 0.000 0.921 182 S CB -0.481 62.737 63.200 0.031 0.000 0.772 182 S HN 0.420 nan 8.310 nan 0.000 0.529 183 T N 0.087 114.691 114.554 0.084 0.000 2.837 183 T HA 0.088 4.439 4.350 0.001 0.000 0.248 183 T C 0.077 174.864 174.700 0.144 0.000 1.033 183 T CA 0.249 62.407 62.100 0.097 0.000 1.150 183 T CB -0.301 68.625 68.868 0.097 0.000 0.865 183 T HN 0.580 nan 8.240 nan 0.000 0.425 184 W N 4.430 125.729 121.300 -0.002 0.000 2.316 184 W HA 0.385 5.044 4.660 -0.001 0.000 0.311 184 W C -2.420 174.103 176.519 0.007 0.000 1.217 184 W CA -2.205 55.142 57.345 0.005 0.000 1.199 184 W CB 0.988 30.449 29.460 0.002 0.000 1.202 184 W HN 0.035 nan 8.180 nan 0.000 0.528 185 P HA 0.175 nan 4.420 nan 0.000 0.285 185 P C 0.440 177.550 177.300 -0.317 0.000 1.758 185 P CA -0.027 62.609 63.100 -0.774 0.000 1.278 185 P CB 1.070 31.960 31.700 -1.349 0.000 1.620 186 S N -0.417 115.188 115.700 -0.158 0.000 2.428 186 S HA -0.042 4.429 4.470 0.001 0.000 0.230 186 S C 0.885 175.458 174.600 -0.045 0.000 1.014 186 S CA 0.916 59.065 58.200 -0.085 0.000 0.957 186 S CB -0.160 63.014 63.200 -0.044 0.000 0.784 186 S HN 0.376 nan 8.310 nan 0.000 0.499 187 Q N 0.908 120.700 119.800 -0.013 0.000 2.337 187 Q HA 0.429 4.769 4.340 0.001 0.000 0.266 187 Q C -1.105 174.935 176.000 0.066 0.000 1.023 187 Q CA -0.328 55.493 55.803 0.031 0.000 0.829 187 Q CB 1.857 30.629 28.738 0.055 0.000 1.306 187 Q HN 0.055 nan 8.270 nan 0.000 0.449 188 S N 2.915 118.656 115.700 0.069 0.000 2.474 188 S HA 0.297 4.767 4.470 0.001 0.000 0.276 188 S C -0.140 174.553 174.600 0.155 0.000 1.227 188 S CA -0.350 57.913 58.200 0.105 0.000 1.050 188 S CB 0.190 63.433 63.200 0.072 0.000 0.939 188 S HN 0.345 nan 8.310 nan 0.000 0.490 189 I N 3.219 123.927 120.570 0.230 0.000 2.378 189 I HA 0.400 4.570 4.170 0.001 0.000 0.291 189 I C 0.552 176.845 176.117 0.294 0.000 0.992 189 I CA -0.245 61.215 61.300 0.268 0.000 1.154 189 I CB 1.135 39.304 38.000 0.281 0.000 1.315 189 I HN 0.464 nan 8.210 nan 0.000 0.448 190 T N 5.217 119.934 114.554 0.271 0.000 2.893 190 T HA 0.372 4.722 4.350 0.001 0.000 0.291 190 T C -0.927 173.789 174.700 0.026 0.000 1.028 190 T CA -0.370 61.825 62.100 0.158 0.000 0.995 190 T CB 1.444 70.356 68.868 0.074 0.000 1.051 190 T HN 0.744 nan 8.240 nan 0.000 0.470 191 c N 5.888 124.364 118.600 -0.207 0.000 2.239 191 c HA 0.555 5.125 4.570 0.001 0.000 0.325 191 c C -0.045 173.825 174.090 -0.367 0.000 1.231 191 c CA -0.816 55.147 56.329 -0.609 0.000 1.652 191 c CB -1.547 40.546 42.510 -0.694 0.000 2.284 191 c HN 0.841 nan 8.230 nan 0.000 0.499 192 N N 5.158 123.647 118.700 -0.351 0.000 2.439 192 N HA 0.387 5.127 4.740 0.001 0.000 0.249 192 N C -0.907 174.460 175.510 -0.238 0.000 1.003 192 N CA -0.243 52.674 53.050 -0.221 0.000 0.942 192 N CB 1.766 40.167 38.487 -0.145 0.000 1.115 192 N HN 0.481 nan 8.380 nan 0.000 0.505 193 V N 1.205 120.995 119.914 -0.206 0.000 2.513 193 V HA 0.758 4.878 4.120 0.001 0.000 0.299 193 V C -0.120 175.886 176.094 -0.147 0.000 1.035 193 V CA -0.804 61.374 62.300 -0.203 0.000 0.889 193 V CB 1.539 33.221 31.823 -0.235 0.000 0.988 193 V HN 0.721 nan 8.190 nan 0.000 0.440 194 A N 2.770 125.513 122.820 -0.130 0.000 2.381 194 A HA 0.668 4.989 4.320 0.001 0.000 0.299 194 A C -1.063 176.506 177.584 -0.024 0.000 1.049 194 A CA -0.493 51.501 52.037 -0.071 0.000 0.715 194 A CB 0.985 19.949 19.000 -0.060 0.000 1.222 194 A HN 1.000 nan 8.150 nan 0.000 0.428 195 H N 3.772 122.768 119.070 -0.124 0.000 2.511 195 H HA 0.383 4.939 4.556 0.001 0.000 0.328 195 H C -2.231 173.058 175.328 -0.065 0.000 1.044 195 H CA -2.225 53.755 56.048 -0.112 0.000 1.212 195 H CB 2.219 31.910 29.762 -0.118 0.000 1.428 195 H HN 0.361 nan 8.280 nan 0.000 0.483 196 P HA 0.055 nan 4.420 nan 0.000 0.235 196 P C 0.876 178.036 177.300 -0.232 0.000 1.177 196 P CA 0.734 63.760 63.100 -0.123 0.000 0.785 196 P CB 0.441 32.104 31.700 -0.062 0.000 0.885 197 A N 0.262 122.781 122.820 -0.500 0.000 1.872 197 A HA -0.100 4.221 4.320 0.001 0.000 0.214 197 A C 2.136 179.515 177.584 -0.340 0.000 1.187 197 A CA 2.075 53.849 52.037 -0.440 0.000 0.614 197 A CB -1.173 17.533 19.000 -0.490 0.000 0.826 197 A HN 0.293 nan 8.150 nan 0.000 0.442 198 S N -2.313 113.118 115.700 -0.448 0.000 2.540 198 S HA 0.238 4.708 4.470 0.001 0.000 0.218 198 S C 0.632 175.185 174.600 -0.079 0.000 0.977 198 S CA 0.782 58.896 58.200 -0.144 0.000 0.918 198 S CB -0.060 63.145 63.200 0.007 0.000 0.806 198 S HN 0.758 nan 8.310 nan 0.000 0.496 199 S N 0.900 116.536 115.700 -0.108 0.000 3.635 199 S HA -0.127 4.343 4.470 0.001 0.000 0.328 199 S C -0.047 174.540 174.600 -0.022 0.000 1.135 199 S CA 0.991 59.158 58.200 -0.055 0.000 0.942 199 S CB -2.365 60.809 63.200 -0.043 0.000 0.930 199 S HN 0.763 nan 8.310 nan 0.000 0.512 200 T N 2.138 116.692 114.554 0.001 0.000 2.811 200 T HA 0.421 4.772 4.350 0.001 0.000 0.309 200 T C -0.038 174.659 174.700 -0.006 0.000 1.005 200 T CA -0.419 61.687 62.100 0.010 0.000 0.955 200 T CB 0.713 69.604 68.868 0.038 0.000 0.970 200 T HN 0.092 nan 8.240 nan 0.000 0.496 201 K N 2.363 122.750 120.400 -0.022 0.000 2.307 201 K HA 0.698 5.019 4.320 0.001 0.000 0.263 201 K C -1.029 175.545 176.600 -0.044 0.000 0.973 201 K CA -0.578 55.686 56.287 -0.038 0.000 0.846 201 K CB 1.938 34.418 32.500 -0.034 0.000 1.100 201 K HN 0.369 nan 8.250 nan 0.000 0.438 202 V N 2.478 122.355 119.914 -0.062 0.000 2.808 202 V HA 0.407 4.527 4.120 0.001 0.000 0.308 202 V C -1.682 174.365 176.094 -0.079 0.000 1.099 202 V CA -0.733 61.530 62.300 -0.063 0.000 0.920 202 V CB 2.326 34.110 31.823 -0.065 0.000 1.014 202 V HN 0.762 nan 8.190 nan 0.000 0.425 203 D N 4.023 124.386 120.400 -0.062 0.000 2.168 203 D HA 0.672 5.313 4.640 0.001 0.000 0.246 203 D C -0.887 175.383 176.300 -0.051 0.000 1.050 203 D CA -0.238 53.724 54.000 -0.063 0.000 0.857 203 D CB 1.710 42.486 40.800 -0.040 0.000 1.169 203 D HN 0.481 nan 8.370 nan 0.000 0.453 204 K N 1.452 121.816 120.400 -0.060 0.000 2.471 204 K HA 0.329 4.650 4.320 0.001 0.000 0.252 204 K C -1.204 175.403 176.600 0.011 0.000 0.938 204 K CA -0.806 55.464 56.287 -0.028 0.000 0.796 204 K CB 1.256 33.726 32.500 -0.050 0.000 1.161 204 K HN 0.184 nan 8.250 nan 0.000 0.425 205 K N 4.644 125.074 120.400 0.050 0.000 2.118 205 K HA 0.362 4.682 4.320 0.001 0.000 0.267 205 K C -0.460 176.225 176.600 0.142 0.000 0.991 205 K CA -0.733 55.613 56.287 0.098 0.000 0.916 205 K CB 0.685 33.238 32.500 0.087 0.000 1.041 205 K HN 0.550 nan 8.250 nan 0.000 0.455 206 I N 4.609 125.307 120.570 0.213 0.000 2.287 206 I HA 0.167 4.337 4.170 0.001 0.000 0.290 206 I C 0.283 176.600 176.117 0.333 0.000 1.069 206 I CA -0.125 61.336 61.300 0.268 0.000 1.237 206 I CB 0.499 38.682 38.000 0.306 0.000 1.418 206 I HN 0.524 nan 8.210 nan 0.000 0.481 207 E N 7.955 128.305 120.200 0.249 0.000 2.277 207 E HA 0.348 4.699 4.350 0.001 0.000 0.274 207 E C -2.038 174.728 176.600 0.277 0.000 1.022 207 E CA -1.660 54.866 56.400 0.210 0.000 0.853 207 E CB 1.330 31.104 29.700 0.122 0.000 1.086 207 E HN 0.285 nan 8.360 nan 0.000 0.397 208 P HA 0.162 nan 4.420 nan 0.000 0.244 208 P C -0.351 177.038 177.300 0.149 0.000 1.769 208 P CA -0.029 63.208 63.100 0.229 0.000 1.102 208 P CB 0.269 31.951 31.700 -0.031 0.000 1.937 209 R N 0.000 120.595 120.500 0.159 0.000 2.786 209 R HA 0.000 4.340 4.340 0.001 0.000 0.208 209 R CA 0.000 56.162 56.100 0.103 0.000 0.921 209 R CB 0.000 30.353 30.300 0.088 0.000 0.687 209 R HN 0.000 nan 8.270 nan 0.000 0.535