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 2z3f_1_H DATA FIRST_RESID 2 DATA SEQUENCE SIVNILSVNV LNNPAKFSDP YKFEITFECL EPLKSDLEWK LTYVGSATSQ DATA SEQUENCE SYDQILDTLL VGPIPIGINK FVFEADPPNI DLLPQLSDVL GVTVILLSCA DATA SEQUENCE YEDNEFVRVG YYVNNEMEGL NLQEMDDAEI KKVKVDISKV WRSILAEKPR DATA SEQUENCE VTRFNIQWDN 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 2 S HA 0.000 nan 4.470 nan 0.000 0.327 2 S C 0.000 174.233 174.600 -0.612 0.000 1.055 2 S CA 0.000 58.051 58.200 -0.249 0.000 1.107 2 S CB 0.000 63.223 63.200 0.038 0.000 0.593 3 I N 3.740 123.475 120.570 -1.393 0.000 2.333 3 I HA 0.140 4.310 4.170 0.000 0.000 0.246 3 I C 0.981 176.643 176.117 -0.758 0.000 1.106 3 I CA 1.076 61.693 61.300 -1.138 0.000 1.411 3 I CB -0.572 36.557 38.000 -1.450 0.000 1.082 3 I HN 0.546 nan 8.210 nan 0.000 0.420 4 V N 3.120 122.520 119.914 -0.857 0.000 2.435 4 V HA 0.389 4.509 4.120 0.000 0.000 0.290 4 V C -0.278 175.852 176.094 0.059 0.000 1.030 4 V CA -0.691 61.468 62.300 -0.236 0.000 0.881 4 V CB 1.771 33.494 31.823 -0.166 0.000 0.983 4 V HN 0.306 nan 8.190 nan 0.000 0.445 5 N N 4.174 123.003 118.700 0.215 0.000 2.371 5 N HA 0.503 5.243 4.740 0.000 0.000 0.291 5 N C -0.891 174.834 175.510 0.360 0.000 1.053 5 N CA -0.479 52.731 53.050 0.267 0.000 0.870 5 N CB 2.735 41.310 38.487 0.147 0.000 1.503 5 N HN 0.499 nan 8.380 nan 0.000 0.485 6 I N 2.781 123.578 120.570 0.378 0.000 2.471 6 I HA 0.033 4.204 4.170 0.000 0.000 0.286 6 I C 1.645 177.930 176.117 0.280 0.000 1.079 6 I CA -0.073 61.471 61.300 0.406 0.000 1.398 6 I CB 0.884 39.121 38.000 0.396 0.000 1.403 6 I HN 0.414 nan 8.210 nan 0.000 0.530 7 L N 4.715 126.094 121.223 0.260 0.000 2.145 7 L HA 0.077 4.417 4.340 0.000 0.000 0.201 7 L C 0.801 177.759 176.870 0.146 0.000 1.075 7 L CA 0.652 55.592 54.840 0.167 0.000 0.773 7 L CB -0.190 41.947 42.059 0.129 0.000 0.936 7 L HN 0.760 nan 8.230 nan 0.000 0.451 8 S N -0.734 115.059 115.700 0.156 0.000 2.533 8 S HA 0.554 5.024 4.470 0.000 0.000 0.271 8 S C -0.966 173.713 174.600 0.132 0.000 1.143 8 S CA -0.765 57.512 58.200 0.128 0.000 0.891 8 S CB 2.089 65.337 63.200 0.080 0.000 1.105 8 S HN -0.009 nan 8.310 nan 0.000 0.468 9 V N 1.464 121.467 119.914 0.149 0.000 2.680 9 V HA 0.730 4.850 4.120 0.000 0.000 0.309 9 V C -1.256 174.852 176.094 0.024 0.000 1.052 9 V CA -0.609 61.765 62.300 0.124 0.000 0.908 9 V CB 1.862 33.853 31.823 0.279 0.000 1.001 9 V HN 1.008 nan 8.190 nan 0.000 0.431 10 N N 3.570 122.231 118.700 -0.066 0.000 2.399 10 N HA 0.487 5.227 4.740 0.000 0.000 0.284 10 N C -1.229 174.112 175.510 -0.282 0.000 1.025 10 N CA -0.259 52.707 53.050 -0.140 0.000 0.885 10 N CB 2.224 40.659 38.487 -0.086 0.000 1.339 10 N HN 0.672 nan 8.380 nan 0.000 0.487 11 V N 5.114 124.810 119.914 -0.365 0.000 2.408 11 V HA 0.177 4.297 4.120 0.000 0.000 0.267 11 V C 1.826 177.772 176.094 -0.247 0.000 1.047 11 V CA -0.240 61.780 62.300 -0.467 0.000 0.937 11 V CB 1.135 32.639 31.823 -0.533 0.000 0.999 11 V HN 0.619 nan 8.190 nan 0.000 0.472 12 L N 3.589 124.691 121.223 -0.202 0.000 2.109 12 L HA 0.021 4.361 4.340 0.000 0.000 0.207 12 L C 1.016 177.830 176.870 -0.094 0.000 1.086 12 L CA 0.854 55.625 54.840 -0.115 0.000 0.760 12 L CB -0.149 41.864 42.059 -0.078 0.000 0.910 12 L HN 0.883 nan 8.230 nan 0.000 0.437 13 N N 0.044 118.678 118.700 -0.109 0.000 2.776 13 N HA 0.157 4.897 4.740 0.000 0.000 0.245 13 N C -1.255 174.216 175.510 -0.066 0.000 1.121 13 N CA -0.232 52.773 53.050 -0.075 0.000 0.852 13 N CB 0.790 39.228 38.487 -0.081 0.000 1.142 13 N HN 0.057 nan 8.380 nan 0.000 0.514 14 N N 1.775 120.457 118.700 -0.029 0.000 2.454 14 N HA 0.430 5.170 4.740 0.000 0.000 0.291 14 N C -2.526 173.011 175.510 0.045 0.000 1.079 14 N CA -0.896 52.152 53.050 -0.003 0.000 0.893 14 N CB 1.933 40.384 38.487 -0.059 0.000 1.512 14 N HN 0.299 nan 8.380 nan 0.000 0.497 15 P HA 0.489 nan 4.420 nan 0.000 0.273 15 P C -1.413 176.077 177.300 0.317 0.000 1.250 15 P CA -0.577 62.655 63.100 0.219 0.000 0.793 15 P CB 0.978 32.844 31.700 0.277 0.000 1.011 16 A N 0.088 123.042 122.820 0.224 0.000 2.556 16 A HA 0.470 4.790 4.320 0.000 0.000 0.294 16 A C -0.413 176.812 177.584 -0.599 0.000 1.091 16 A CA -0.875 51.048 52.037 -0.191 0.000 0.704 16 A CB 1.269 20.115 19.000 -0.257 0.000 1.300 16 A HN 0.462 nan 8.150 nan 0.000 0.406 17 K N 0.505 120.198 120.400 -1.180 0.000 2.414 17 K HA 0.075 4.395 4.320 0.000 0.000 0.272 17 K C 0.674 176.976 176.600 -0.497 0.000 0.993 17 K CA 0.055 55.681 56.287 -1.101 0.000 0.964 17 K CB 0.267 32.249 32.500 -0.864 0.000 0.925 17 K HN 0.679 nan 8.250 nan 0.000 0.487 18 F N 2.263 121.974 119.950 -0.399 0.000 2.115 18 F HA -0.314 4.213 4.527 0.000 0.000 0.300 18 F C 1.954 177.582 175.800 -0.287 0.000 1.092 18 F CA 1.989 59.839 58.000 -0.250 0.000 1.245 18 F CB 0.126 39.036 39.000 -0.151 0.000 0.995 18 F HN 0.503 nan 8.300 nan 0.000 0.481 19 S N -0.802 114.875 115.700 -0.039 0.000 2.489 19 S HA -0.059 4.411 4.470 0.000 0.000 0.228 19 S C 0.143 174.602 174.600 -0.235 0.000 0.995 19 S CA 0.172 58.321 58.200 -0.086 0.000 0.934 19 S CB -0.428 62.743 63.200 -0.048 0.000 0.771 19 S HN 0.270 nan 8.310 nan 0.000 0.522 20 D N 2.762 122.957 120.400 -0.340 0.000 2.414 20 D HA 0.240 4.880 4.640 0.000 0.000 0.242 20 D C -2.407 173.657 176.300 -0.392 0.000 1.129 20 D CA -1.513 52.288 54.000 -0.331 0.000 0.885 20 D CB 0.343 40.923 40.800 -0.367 0.000 1.198 20 D HN 0.078 nan 8.370 nan 0.000 0.437 21 P HA 0.032 nan 4.420 nan 0.000 0.269 21 P C -0.692 176.462 177.300 -0.244 0.000 1.215 21 P CA 0.067 63.039 63.100 -0.212 0.000 0.780 21 P CB 0.224 31.872 31.700 -0.087 0.000 0.898 22 Y N 0.683 120.925 120.300 -0.096 0.000 2.316 22 Y HA 0.295 4.845 4.550 0.000 0.000 0.331 22 Y C 1.115 177.018 175.900 0.005 0.000 1.083 22 Y CA 0.255 58.340 58.100 -0.025 0.000 1.206 22 Y CB 0.950 39.451 38.460 0.067 0.000 1.195 22 Y HN 0.060 nan 8.280 nan 0.000 0.497 23 K N 4.720 125.205 120.400 0.141 0.000 2.483 23 K HA 0.409 4.730 4.320 0.000 0.000 0.256 23 K C -1.629 175.005 176.600 0.056 0.000 0.961 23 K CA -0.388 55.950 56.287 0.084 0.000 0.873 23 K CB 1.129 33.625 32.500 -0.006 0.000 1.107 23 K HN 0.502 nan 8.250 nan 0.000 0.432 24 F N 1.394 121.264 119.950 -0.133 0.000 2.467 24 F HA 0.210 4.737 4.527 0.000 0.000 0.336 24 F C 0.448 176.130 175.800 -0.197 0.000 1.123 24 F CA -0.832 57.073 58.000 -0.159 0.000 0.964 24 F CB 1.848 40.743 39.000 -0.175 0.000 1.136 24 F HN 0.429 nan 8.300 nan 0.000 0.447 25 E N 5.207 125.367 120.200 -0.067 0.000 2.014 25 E HA 0.395 4.745 4.350 0.000 0.000 0.275 25 E C -1.010 175.487 176.600 -0.171 0.000 0.997 25 E CA -0.304 56.015 56.400 -0.135 0.000 0.804 25 E CB 0.568 30.217 29.700 -0.084 0.000 1.090 25 E HN 0.514 nan 8.360 nan 0.000 0.401 26 I N 3.642 123.971 120.570 -0.402 0.000 2.359 26 I HA 0.244 4.414 4.170 0.000 0.000 0.294 26 I C -0.028 176.051 176.117 -0.064 0.000 0.987 26 I CA -0.447 60.655 61.300 -0.330 0.000 1.225 26 I CB 1.957 39.526 38.000 -0.718 0.000 1.366 26 I HN 0.363 nan 8.210 nan 0.000 0.466 27 T N 6.694 121.322 114.554 0.123 0.000 2.829 27 T HA 0.723 5.073 4.350 0.000 0.000 0.280 27 T C -0.685 174.215 174.700 0.333 0.000 0.999 27 T CA -0.420 61.783 62.100 0.172 0.000 0.983 27 T CB 1.087 69.997 68.868 0.069 0.000 0.968 27 T HN 0.445 nan 8.240 nan 0.000 0.446 28 F N -0.031 120.033 119.950 0.189 0.000 2.686 28 F HA 0.763 5.290 4.527 0.000 0.000 0.311 28 F C -0.908 174.987 175.800 0.158 0.000 1.128 28 F CA -1.412 56.723 58.000 0.224 0.000 0.946 28 F CB 1.278 40.502 39.000 0.372 0.000 1.336 28 F HN 0.546 nan 8.300 nan 0.000 0.457 29 E N 0.607 120.981 120.200 0.291 0.000 2.207 29 E HA 0.611 4.961 4.350 0.000 0.000 0.270 29 E C -1.759 174.956 176.600 0.192 0.000 0.927 29 E CA -0.969 55.500 56.400 0.114 0.000 0.799 29 E CB 2.111 31.849 29.700 0.062 0.000 1.172 29 E HN 0.875 nan 8.360 nan 0.000 0.404 30 C N 4.774 124.117 119.300 0.072 0.000 2.381 30 C HA 0.382 4.843 4.460 0.000 0.000 0.328 30 C C 0.968 175.923 174.990 -0.059 0.000 1.190 30 C CA -0.542 58.493 59.018 0.027 0.000 1.369 30 C CB -0.627 27.180 27.740 0.111 0.000 2.029 30 C HN 1.012 nan 8.230 nan 0.000 0.448 31 L N 2.774 123.919 121.223 -0.130 0.000 2.127 31 L HA 0.214 4.554 4.340 0.000 0.000 0.203 31 L C 1.057 177.855 176.870 -0.120 0.000 1.080 31 L CA 1.113 55.877 54.840 -0.127 0.000 0.768 31 L CB -0.184 41.775 42.059 -0.167 0.000 0.924 31 L HN 0.681 nan 8.230 nan 0.000 0.444 32 E N -0.318 119.789 120.200 -0.154 0.000 2.336 32 E HA 0.354 4.705 4.350 0.000 0.000 0.267 32 E C -2.411 174.131 176.600 -0.097 0.000 0.906 32 E CA -2.235 54.097 56.400 -0.113 0.000 0.781 32 E CB 1.701 31.328 29.700 -0.122 0.000 1.261 32 E HN -0.122 nan 8.360 nan 0.000 0.436 33 P HA 0.177 nan 4.420 nan 0.000 0.273 33 P C -0.787 176.505 177.300 -0.013 0.000 1.250 33 P CA -0.119 62.969 63.100 -0.019 0.000 0.793 33 P CB 0.789 32.489 31.700 0.001 0.000 1.011 34 L N 0.774 122.015 121.223 0.029 0.000 2.408 34 L HA 0.362 4.702 4.340 0.000 0.000 0.268 34 L C 1.693 178.652 176.870 0.147 0.000 0.986 34 L CA -0.737 54.150 54.840 0.078 0.000 0.820 34 L CB 2.547 44.635 42.059 0.047 0.000 1.303 34 L HN 0.409 nan 8.230 nan 0.000 0.411 35 K N 0.907 121.427 120.400 0.201 0.000 2.007 35 K HA 0.031 4.351 4.320 0.000 0.000 0.206 35 K C 0.630 177.319 176.600 0.148 0.000 1.047 35 K CA 0.874 57.251 56.287 0.151 0.000 0.937 35 K CB 0.293 32.871 32.500 0.130 0.000 0.718 35 K HN 0.656 nan 8.250 nan 0.000 0.438 36 S N 0.947 116.780 115.700 0.221 0.000 2.713 36 S HA 0.173 4.643 4.470 0.000 0.000 0.277 36 S C -0.586 174.122 174.600 0.181 0.000 1.168 36 S CA -0.937 57.297 58.200 0.058 0.000 0.994 36 S CB 1.031 64.044 63.200 -0.311 0.000 1.054 36 S HN 0.178 nan 8.310 nan 0.000 0.555 37 D N 1.015 121.445 120.400 0.050 0.000 2.313 37 D HA 0.297 4.937 4.640 0.000 0.000 0.247 37 D C -0.156 176.211 176.300 0.113 0.000 1.094 37 D CA -0.173 53.871 54.000 0.073 0.000 0.925 37 D CB 0.497 41.298 40.800 0.002 0.000 1.188 37 D HN 0.280 nan 8.370 nan 0.000 0.430 38 L N 1.666 122.960 121.223 0.118 0.000 2.410 38 L HA 0.111 4.451 4.340 0.000 0.000 0.273 38 L C 0.537 177.361 176.870 -0.077 0.000 1.152 38 L CA 0.137 55.004 54.840 0.046 0.000 0.855 38 L CB 0.279 42.340 42.059 0.002 0.000 1.129 38 L HN 0.182 nan 8.230 nan 0.000 0.463 39 E N 2.978 123.066 120.200 -0.187 0.000 2.073 39 E HA 0.233 4.583 4.350 0.000 0.000 0.269 39 E C -1.357 175.049 176.600 -0.323 0.000 0.917 39 E CA -0.362 55.926 56.400 -0.187 0.000 0.757 39 E CB 0.818 30.426 29.700 -0.153 0.000 1.111 39 E HN 0.308 nan 8.360 nan 0.000 0.410 40 W N 2.585 123.744 121.300 -0.234 0.000 2.436 40 W HA 0.495 5.155 4.660 0.000 0.000 0.347 40 W C 0.211 176.572 176.519 -0.264 0.000 1.136 40 W CA -0.499 56.674 57.345 -0.287 0.000 1.286 40 W CB 1.235 30.425 29.460 -0.450 0.000 1.253 40 W HN 0.254 nan 8.180 nan 0.000 0.617 41 K N 1.552 122.067 120.400 0.192 0.000 2.578 41 K HA 0.616 4.936 4.320 0.000 0.000 0.269 41 K C -2.467 174.328 176.600 0.325 0.000 0.941 41 K CA -0.852 55.577 56.287 0.237 0.000 0.847 41 K CB 1.750 34.285 32.500 0.059 0.000 1.397 41 K HN 0.472 nan 8.250 nan 0.000 0.422 42 L N 1.971 123.332 121.223 0.230 0.000 2.410 42 L HA 0.593 4.933 4.340 0.000 0.000 0.270 42 L C -1.548 175.301 176.870 -0.036 0.000 0.983 42 L CA 0.149 54.981 54.840 -0.014 0.000 0.822 42 L CB 2.455 44.315 42.059 -0.332 0.000 1.285 42 L HN 0.714 nan 8.230 nan 0.000 0.409 43 T N 3.634 118.161 114.554 -0.045 0.000 2.841 43 T HA 0.355 4.705 4.350 0.000 0.000 0.283 43 T C -1.516 173.196 174.700 0.019 0.000 1.000 43 T CA -0.184 61.918 62.100 0.003 0.000 0.977 43 T CB 1.003 69.873 68.868 0.002 0.000 0.979 43 T HN 0.398 nan 8.240 nan 0.000 0.446 44 Y N 3.077 123.348 120.300 -0.049 0.000 2.335 44 Y HA 0.537 5.087 4.550 0.000 0.000 0.339 44 Y C -0.542 175.378 175.900 0.033 0.000 0.987 44 Y CA -0.858 57.231 58.100 -0.018 0.000 1.140 44 Y CB 0.785 39.254 38.460 0.016 0.000 1.173 44 Y HN 0.381 nan 8.280 nan 0.000 0.486 45 V N 7.852 127.500 119.914 -0.444 0.000 2.339 45 V HA 0.167 4.287 4.120 0.000 0.000 0.261 45 V C 1.090 176.951 176.094 -0.390 0.000 1.058 45 V CA 0.654 62.783 62.300 -0.285 0.000 0.897 45 V CB 0.512 32.219 31.823 -0.194 0.000 1.052 45 V HN 1.139 nan 8.190 nan 0.000 0.480 46 G N 3.358 112.128 108.800 -0.050 0.000 2.484 46 G HA2 -0.024 3.936 3.960 0.000 0.000 0.218 46 G HA3 -0.024 3.936 3.960 0.000 0.000 0.218 46 G C 0.677 175.572 174.900 -0.010 0.000 1.130 46 G CA 0.788 45.949 45.100 0.101 0.000 0.784 46 G HN 0.650 nan 8.290 nan 0.000 0.543 47 S N -1.605 114.100 115.700 0.009 0.000 2.575 47 S HA 0.582 5.052 4.470 0.000 0.000 0.278 47 S C 0.855 175.464 174.600 0.016 0.000 1.139 47 S CA 0.242 58.438 58.200 -0.006 0.000 0.954 47 S CB 1.545 64.778 63.200 0.054 0.000 1.054 47 S HN 0.377 nan 8.310 nan 0.000 0.483 48 A N 2.922 125.745 122.820 0.005 0.000 1.969 48 A HA 0.026 4.346 4.320 0.000 0.000 0.218 48 A C 1.988 179.591 177.584 0.031 0.000 1.169 48 A CA 2.084 54.132 52.037 0.018 0.000 0.635 48 A CB -0.980 18.033 19.000 0.022 0.000 0.810 48 A HN 1.166 nan 8.150 nan 0.000 0.445 49 T N -4.293 110.285 114.554 0.040 0.000 3.060 49 T HA 0.329 4.679 4.350 0.000 0.000 0.249 49 T C 0.506 175.246 174.700 0.067 0.000 1.079 49 T CA 0.676 62.804 62.100 0.047 0.000 1.013 49 T CB -0.075 68.819 68.868 0.044 0.000 0.975 49 T HN 0.370 nan 8.240 nan 0.000 0.518 50 S N -0.234 115.524 115.700 0.097 0.000 2.540 50 S HA 0.416 4.886 4.470 0.000 0.000 0.275 50 S C -0.012 174.658 174.600 0.117 0.000 1.123 50 S CA -0.676 57.598 58.200 0.124 0.000 0.907 50 S CB 2.188 65.525 63.200 0.230 0.000 1.081 50 S HN 0.273 nan 8.310 nan 0.000 0.476 51 Q N 1.875 121.714 119.800 0.065 0.000 2.392 51 Q HA 0.114 4.454 4.340 0.000 0.000 0.203 51 Q C 1.198 177.214 176.000 0.027 0.000 0.917 51 Q CA 0.786 56.613 55.803 0.041 0.000 0.939 51 Q CB 0.125 28.871 28.738 0.013 0.000 1.063 51 Q HN 0.820 nan 8.270 nan 0.000 0.516 52 S N -1.167 114.531 115.700 -0.004 0.000 2.593 52 S HA 0.014 4.484 4.470 0.000 0.000 0.217 52 S C 0.637 175.103 174.600 -0.223 0.000 0.966 52 S CA -0.121 58.005 58.200 -0.124 0.000 0.914 52 S CB -0.064 63.015 63.200 -0.201 0.000 0.776 52 S HN 0.395 nan 8.310 nan 0.000 0.523 53 Y N 1.681 122.002 120.300 0.035 0.000 2.524 53 Y HA 0.339 4.889 4.550 0.000 0.000 0.266 53 Y C 0.079 176.027 175.900 0.080 0.000 1.180 53 Y CA -1.100 57.036 58.100 0.060 0.000 1.244 53 Y CB -0.084 38.415 38.460 0.066 0.000 1.125 53 Y HN 0.179 nan 8.280 nan 0.000 0.524 54 D N 1.550 122.047 120.400 0.163 0.000 2.472 54 D HA 0.015 4.655 4.640 0.000 0.000 0.237 54 D C -0.181 176.196 176.300 0.130 0.000 1.141 54 D CA 0.716 54.788 54.000 0.121 0.000 0.875 54 D CB 0.554 41.388 40.800 0.056 0.000 1.192 54 D HN 0.303 nan 8.370 nan 0.000 0.450 55 Q N 1.404 121.298 119.800 0.157 0.000 2.337 55 Q HA 0.372 4.712 4.340 0.000 0.000 0.264 55 Q C -0.426 175.635 176.000 0.102 0.000 1.007 55 Q CA -0.489 55.398 55.803 0.139 0.000 0.727 55 Q CB 1.696 30.547 28.738 0.188 0.000 1.256 55 Q HN 0.397 nan 8.270 nan 0.000 0.467 56 I N 4.220 124.828 120.570 0.064 0.000 2.471 56 I HA -0.110 4.060 4.170 0.000 0.000 0.294 56 I C 1.283 177.433 176.117 0.056 0.000 1.123 56 I CA 0.256 61.586 61.300 0.050 0.000 1.336 56 I CB 0.319 38.340 38.000 0.034 0.000 1.430 56 I HN 0.645 nan 8.210 nan 0.000 0.533 57 L N 4.721 125.972 121.223 0.048 0.000 2.046 57 L HA -0.045 4.295 4.340 0.000 0.000 0.208 57 L C 0.494 177.402 176.870 0.063 0.000 1.077 57 L CA 1.375 56.239 54.840 0.040 0.000 0.747 57 L CB -0.223 41.831 42.059 -0.009 0.000 0.896 57 L HN 0.658 nan 8.230 nan 0.000 0.432 58 D N -2.267 118.197 120.400 0.106 0.000 2.742 58 D HA 0.262 4.902 4.640 0.000 0.000 0.262 58 D C -1.081 175.382 176.300 0.271 0.000 1.240 58 D CA -0.042 54.063 54.000 0.175 0.000 0.752 58 D CB 1.796 42.719 40.800 0.205 0.000 1.290 58 D HN -0.027 nan 8.370 nan 0.000 0.420 59 T N -1.507 113.182 114.554 0.226 0.000 2.883 59 T HA 0.794 5.144 4.350 0.000 0.000 0.296 59 T C -1.277 173.452 174.700 0.048 0.000 1.117 59 T CA -0.799 61.381 62.100 0.135 0.000 1.006 59 T CB 2.035 70.933 68.868 0.050 0.000 1.191 59 T HN 0.260 nan 8.240 nan 0.000 0.508 60 L N 1.135 122.287 121.223 -0.118 0.000 2.562 60 L HA 0.588 4.928 4.340 0.000 0.000 0.266 60 L C -1.666 175.151 176.870 -0.087 0.000 0.949 60 L CA -0.737 54.012 54.840 -0.152 0.000 0.879 60 L CB 1.690 43.494 42.059 -0.425 0.000 1.278 60 L HN 0.828 nan 8.230 nan 0.000 0.404 61 L N 5.310 126.502 121.223 -0.050 0.000 2.326 61 L HA 0.690 5.030 4.340 0.000 0.000 0.278 61 L C -0.677 176.154 176.870 -0.066 0.000 1.092 61 L CA -0.781 54.035 54.840 -0.040 0.000 0.810 61 L CB 1.619 43.659 42.059 -0.031 0.000 1.153 61 L HN 0.360 nan 8.230 nan 0.000 0.439 62 V N 2.157 122.033 119.914 -0.063 0.000 2.525 62 V HA 0.916 5.036 4.120 0.000 0.000 0.299 62 V C 0.163 176.236 176.094 -0.035 0.000 1.034 62 V CA -0.361 61.852 62.300 -0.145 0.000 0.863 62 V CB 1.486 33.059 31.823 -0.417 0.000 0.999 62 V HN 0.975 nan 8.190 nan 0.000 0.423 63 G N 4.821 113.616 108.800 -0.009 0.000 2.355 63 G HA2 0.590 4.550 3.960 0.000 0.000 0.296 63 G HA3 0.590 4.550 3.960 0.000 0.000 0.296 63 G C -3.234 171.689 174.900 0.038 0.000 1.507 63 G CA -0.638 44.486 45.100 0.041 0.000 0.823 63 G HN 0.595 nan 8.290 nan 0.000 0.569 64 P HA 0.487 nan 4.420 nan 0.000 0.274 64 P C -0.449 176.907 177.300 0.093 0.000 1.231 64 P CA -0.459 62.681 63.100 0.067 0.000 0.790 64 P CB 0.973 32.705 31.700 0.054 0.000 0.951 65 I N 3.677 124.318 120.570 0.118 0.000 2.322 65 I HA 0.190 4.360 4.170 0.000 0.000 0.292 65 I C -1.895 174.289 176.117 0.111 0.000 1.060 65 I CA -2.696 58.701 61.300 0.162 0.000 1.309 65 I CB -0.111 38.001 38.000 0.185 0.000 1.415 65 I HN 0.242 nan 8.210 nan 0.000 0.492 66 P HA 0.336 nan 4.420 nan 0.000 0.282 66 P C -0.040 177.275 177.300 0.025 0.000 1.249 66 P CA -0.598 62.527 63.100 0.042 0.000 0.806 66 P CB 0.888 32.600 31.700 0.020 0.000 0.984 67 I N -1.105 119.467 120.570 0.003 0.000 2.692 67 I HA 0.519 4.689 4.170 0.000 0.000 0.284 67 I C 0.746 176.843 176.117 -0.032 0.000 1.159 67 I CA 0.274 61.565 61.300 -0.016 0.000 1.423 67 I CB -0.379 37.606 38.000 -0.025 0.000 1.380 67 I HN 0.727 nan 8.210 nan 0.000 0.580 68 G N 5.377 114.149 108.800 -0.045 0.000 2.358 68 G HA2 -0.022 3.938 3.960 0.000 0.000 0.198 68 G HA3 -0.022 3.938 3.960 0.000 0.000 0.198 68 G C -0.953 173.882 174.900 -0.108 0.000 1.220 68 G CA -0.439 44.623 45.100 -0.063 0.000 1.187 68 G HN 0.786 nan 8.290 nan 0.000 0.544 69 I N 2.727 123.218 120.570 -0.133 0.000 2.410 69 I HA 0.425 4.595 4.170 0.000 0.000 0.286 69 I C -0.515 175.448 176.117 -0.257 0.000 1.009 69 I CA -0.794 60.393 61.300 -0.188 0.000 1.111 69 I CB 1.689 39.631 38.000 -0.097 0.000 1.262 69 I HN 0.452 nan 8.210 nan 0.000 0.443 70 N N 6.474 124.864 118.700 -0.517 0.000 2.577 70 N HA 0.633 5.373 4.740 0.000 0.000 0.285 70 N C -1.299 173.990 175.510 -0.369 0.000 1.309 70 N CA -0.930 51.845 53.050 -0.458 0.000 0.798 70 N CB 2.909 41.098 38.487 -0.496 0.000 1.463 70 N HN 0.492 nan 8.380 nan 0.000 0.518 71 K N -0.340 120.054 120.400 -0.010 0.000 2.557 71 K HA 0.552 4.872 4.320 0.000 0.000 0.261 71 K C -1.786 175.026 176.600 0.353 0.000 0.932 71 K CA -0.768 55.632 56.287 0.189 0.000 0.829 71 K CB 1.577 34.106 32.500 0.049 0.000 1.358 71 K HN 0.545 nan 8.250 nan 0.000 0.430 72 F N -0.924 119.076 119.950 0.083 0.000 2.662 72 F HA 0.700 5.227 4.527 0.000 0.000 0.312 72 F C -1.661 174.162 175.800 0.039 0.000 1.113 72 F CA -1.416 56.616 58.000 0.054 0.000 0.951 72 F CB 1.348 40.377 39.000 0.048 0.000 1.344 72 F HN 0.108 nan 8.300 nan 0.000 0.462 73 V N 2.517 122.470 119.914 0.065 0.000 2.427 73 V HA 0.381 4.502 4.120 0.000 0.000 0.286 73 V C -1.158 175.032 176.094 0.161 0.000 1.034 73 V CA -0.479 61.822 62.300 0.002 0.000 0.893 73 V CB 1.401 33.261 31.823 0.062 0.000 0.982 73 V HN 0.637 nan 8.190 nan 0.000 0.452 74 F N 4.749 124.636 119.950 -0.105 0.000 2.445 74 F HA 0.540 5.067 4.527 0.000 0.000 0.348 74 F C -0.148 175.681 175.800 0.048 0.000 1.125 74 F CA -1.482 56.514 58.000 -0.008 0.000 0.983 74 F CB 1.205 40.121 39.000 -0.140 0.000 1.198 74 F HN 0.598 nan 8.300 nan 0.000 0.436 75 E N 4.198 124.545 120.200 0.246 0.000 2.175 75 E HA 0.729 5.079 4.350 0.000 0.000 0.278 75 E C -1.402 175.178 176.600 -0.033 0.000 0.969 75 E CA -0.667 55.765 56.400 0.054 0.000 0.796 75 E CB 1.402 31.161 29.700 0.099 0.000 1.104 75 E HN 0.752 nan 8.360 nan 0.000 0.395 76 A N 4.325 127.064 122.820 -0.134 0.000 2.414 76 A HA 0.390 4.710 4.320 0.000 0.000 0.306 76 A C -0.863 176.748 177.584 0.045 0.000 1.054 76 A CA -0.908 51.064 52.037 -0.109 0.000 0.724 76 A CB 1.184 19.952 19.000 -0.387 0.000 1.267 76 A HN 0.663 nan 8.150 nan 0.000 0.418 77 D N 2.539 122.968 120.400 0.050 0.000 2.378 77 D HA 0.300 4.940 4.640 0.000 0.000 0.238 77 D C -1.991 174.355 176.300 0.077 0.000 1.180 77 D CA -0.338 53.686 54.000 0.040 0.000 0.895 77 D CB 0.576 41.395 40.800 0.033 0.000 1.192 77 D HN 0.329 nan 8.370 nan 0.000 0.438 78 P HA 0.262 nan 4.420 nan 0.000 0.277 78 P C -2.667 174.598 177.300 -0.058 0.000 1.271 78 P CA -1.191 61.857 63.100 -0.086 0.000 0.795 78 P CB -0.366 31.209 31.700 -0.207 0.000 1.101 79 P HA 0.176 nan 4.420 nan 0.000 0.274 79 P C -0.324 176.967 177.300 -0.014 0.000 1.237 79 P CA -0.152 62.821 63.100 -0.211 0.000 0.793 79 P CB 0.139 31.393 31.700 -0.743 0.000 0.977 80 N N 1.677 120.380 118.700 0.006 0.000 2.439 80 N HA 0.084 4.824 4.740 0.000 0.000 0.249 80 N C 0.817 176.356 175.510 0.049 0.000 1.003 80 N CA -0.306 52.768 53.050 0.041 0.000 0.942 80 N CB -0.074 38.436 38.487 0.038 0.000 1.115 80 N HN 0.234 nan 8.380 nan 0.000 0.505 81 I N 2.983 123.572 120.570 0.032 0.000 2.335 81 I HA -0.233 3.937 4.170 0.000 0.000 0.251 81 I C 1.116 177.239 176.117 0.010 0.000 1.129 81 I CA 1.426 62.713 61.300 -0.022 0.000 1.402 81 I CB 0.077 38.010 38.000 -0.112 0.000 1.069 81 I HN 0.527 nan 8.210 nan 0.000 0.424 82 D N 0.041 120.455 120.400 0.024 0.000 2.219 82 D HA -0.086 4.554 4.640 0.000 0.000 0.205 82 D C 1.881 178.225 176.300 0.074 0.000 0.970 82 D CA 1.155 55.177 54.000 0.037 0.000 0.851 82 D CB -0.093 40.726 40.800 0.032 0.000 0.943 82 D HN 0.383 nan 8.370 nan 0.000 0.488 83 L N 0.404 121.688 121.223 0.102 0.000 2.611 83 L HA 0.181 4.521 4.340 0.000 0.000 0.229 83 L C 0.555 177.574 176.870 0.249 0.000 1.137 83 L CA -0.144 54.796 54.840 0.166 0.000 0.901 83 L CB 0.024 42.172 42.059 0.149 0.000 1.098 83 L HN -0.154 nan 8.230 nan 0.000 0.456 84 L N 0.818 122.135 121.223 0.157 0.000 2.395 84 L HA 0.192 4.532 4.340 0.000 0.000 0.269 84 L C -0.897 175.968 176.870 -0.007 0.000 1.133 84 L CA -1.594 53.301 54.840 0.093 0.000 0.812 84 L CB 0.538 42.641 42.059 0.073 0.000 1.125 84 L HN -0.135 nan 8.230 nan 0.000 0.452 85 P HA -0.116 nan 4.420 nan 0.000 0.214 85 P C -0.300 176.935 177.300 -0.107 0.000 1.162 85 P CA 1.298 64.218 63.100 -0.300 0.000 0.879 85 P CB 0.292 31.631 31.700 -0.602 0.000 0.786 86 Q N -1.942 117.800 119.800 -0.096 0.000 2.394 86 Q HA 0.316 4.656 4.340 0.000 0.000 0.273 86 Q C 0.404 176.384 176.000 -0.032 0.000 1.089 86 Q CA -0.816 54.960 55.803 -0.046 0.000 0.812 86 Q CB 2.031 30.744 28.738 -0.042 0.000 1.353 86 Q HN -0.185 nan 8.270 nan 0.000 0.438 87 L N 1.688 122.893 121.223 -0.030 0.000 2.083 87 L HA -0.157 4.184 4.340 0.000 0.000 0.209 87 L C 1.930 178.775 176.870 -0.043 0.000 1.083 87 L CA 2.500 57.314 54.840 -0.043 0.000 0.752 87 L CB -0.437 41.594 42.059 -0.047 0.000 0.899 87 L HN 0.838 nan 8.230 nan 0.000 0.433 88 S N -2.121 113.564 115.700 -0.026 0.000 2.603 88 S HA -0.106 4.364 4.470 0.000 0.000 0.229 88 S C 1.482 176.087 174.600 0.009 0.000 0.972 88 S CA 0.672 58.864 58.200 -0.012 0.000 0.935 88 S CB -0.711 62.484 63.200 -0.007 0.000 0.769 88 S HN 0.474 nan 8.310 nan 0.000 0.536 89 D N 2.181 122.589 120.400 0.014 0.000 2.218 89 D HA -0.079 4.561 4.640 0.000 0.000 0.204 89 D C 2.232 178.605 176.300 0.120 0.000 0.976 89 D CA 1.354 55.382 54.000 0.047 0.000 0.853 89 D CB -0.461 40.357 40.800 0.030 0.000 0.939 89 D HN 0.557 nan 8.370 nan 0.000 0.481 90 V N -0.865 119.124 119.914 0.124 0.000 2.568 90 V HA -0.137 3.983 4.120 0.000 0.000 0.253 90 V C 1.244 177.463 176.094 0.208 0.000 1.072 90 V CA 0.764 63.198 62.300 0.223 0.000 1.084 90 V CB -0.958 30.841 31.823 -0.040 0.000 0.676 90 V HN 0.005 nan 8.190 nan 0.000 0.469 91 L N 1.269 122.560 121.223 0.113 0.000 2.453 91 L HA 0.674 5.014 4.340 0.000 0.000 0.261 91 L C 1.201 178.134 176.870 0.105 0.000 1.179 91 L CA 0.655 55.557 54.840 0.104 0.000 0.813 91 L CB -0.032 42.063 42.059 0.060 0.000 1.110 91 L HN 0.559 nan 8.230 nan 0.000 0.466 92 G N 1.062 109.922 108.800 0.100 0.000 2.593 92 G HA2 -0.209 3.751 3.960 0.000 0.000 0.237 92 G HA3 -0.209 3.751 3.960 0.000 0.000 0.237 92 G C -0.552 174.412 174.900 0.107 0.000 1.312 92 G CA -0.568 44.583 45.100 0.085 0.000 0.896 92 G HN 0.503 nan 8.290 nan 0.000 0.574 93 V N 1.984 121.951 119.914 0.088 0.000 2.555 93 V HA 0.584 4.704 4.120 0.000 0.000 0.286 93 V C 1.171 177.345 176.094 0.134 0.000 1.044 93 V CA 0.912 63.281 62.300 0.115 0.000 1.026 93 V CB 0.412 32.280 31.823 0.075 0.000 0.981 93 V HN 1.498 nan 8.190 nan 0.000 0.480 94 T N 2.028 116.676 114.554 0.156 0.000 2.742 94 T HA 0.815 5.165 4.350 0.000 0.000 0.282 94 T C -0.783 173.962 174.700 0.074 0.000 1.025 94 T CA -0.801 61.348 62.100 0.081 0.000 1.020 94 T CB 1.907 70.794 68.868 0.031 0.000 1.317 94 T HN 0.283 nan 8.240 nan 0.000 0.538 95 V N 1.237 121.103 119.914 -0.081 0.000 2.823 95 V HA 0.705 4.825 4.120 0.000 0.000 0.312 95 V C -0.430 175.578 176.094 -0.144 0.000 1.072 95 V CA -1.023 61.213 62.300 -0.107 0.000 0.937 95 V CB 1.522 33.255 31.823 -0.149 0.000 1.013 95 V HN 1.009 nan 8.190 nan 0.000 0.430 96 I N 1.786 122.327 120.570 -0.048 0.000 2.689 96 I HA 0.727 4.897 4.170 0.000 0.000 0.299 96 I C -1.336 174.783 176.117 0.003 0.000 1.059 96 I CA -0.968 60.313 61.300 -0.033 0.000 1.055 96 I CB 2.257 40.243 38.000 -0.023 0.000 1.243 96 I HN 0.357 nan 8.210 nan 0.000 0.425 97 L N 5.349 126.558 121.223 -0.023 0.000 2.342 97 L HA 0.465 4.805 4.340 0.000 0.000 0.276 97 L C -0.836 176.040 176.870 0.010 0.000 0.997 97 L CA -0.687 54.146 54.840 -0.011 0.000 0.838 97 L CB 1.790 43.830 42.059 -0.032 0.000 1.224 97 L HN 0.497 nan 8.230 nan 0.000 0.416 98 L N 3.043 124.309 121.223 0.073 0.000 2.281 98 L HA 0.539 4.879 4.340 0.000 0.000 0.285 98 L C 0.036 176.979 176.870 0.121 0.000 1.074 98 L CA 0.672 55.584 54.840 0.119 0.000 0.817 98 L CB 1.371 43.570 42.059 0.233 0.000 1.168 98 L HN 0.586 nan 8.230 nan 0.000 0.434 99 S N 4.642 120.404 115.700 0.103 0.000 2.542 99 S HA 0.652 5.122 4.470 0.000 0.000 0.293 99 S C -1.253 173.183 174.600 -0.273 0.000 1.089 99 S CA -0.587 57.567 58.200 -0.075 0.000 0.961 99 S CB 1.157 64.297 63.200 -0.100 0.000 1.062 99 S HN 0.830 nan 8.310 nan 0.000 0.483 100 C N 3.910 122.787 119.300 -0.704 0.000 2.408 100 C HA 0.917 5.377 4.460 0.000 0.000 0.321 100 C C 0.201 174.605 174.990 -0.976 0.000 1.245 100 C CA -0.085 58.207 59.018 -1.209 0.000 1.523 100 C CB -0.055 26.440 27.740 -2.074 0.000 2.178 100 C HN 1.038 nan 8.230 nan 0.000 0.488 101 A N 4.087 126.596 122.820 -0.519 0.000 2.384 101 A HA 0.815 5.135 4.320 0.000 0.000 0.312 101 A C -1.831 175.801 177.584 0.081 0.000 1.113 101 A CA -0.392 51.540 52.037 -0.175 0.000 0.779 101 A CB 1.114 19.993 19.000 -0.201 0.000 1.307 101 A HN 0.974 nan 8.150 nan 0.000 0.436 102 Y N 0.784 121.058 120.300 -0.044 0.000 2.338 102 Y HA 0.407 4.957 4.550 0.000 0.000 0.333 102 Y C -0.002 175.789 175.900 -0.181 0.000 0.968 102 Y CA -0.416 57.598 58.100 -0.143 0.000 1.123 102 Y CB 0.945 39.196 38.460 -0.348 0.000 1.165 102 Y HN 0.953 nan 8.280 nan 0.000 0.452 103 E N 4.684 124.519 120.200 -0.609 0.000 2.222 103 E HA -0.354 3.996 4.350 0.000 0.000 0.189 103 E C -0.143 176.295 176.600 -0.270 0.000 1.415 103 E CA 1.216 57.333 56.400 -0.472 0.000 0.689 103 E CB -0.925 28.440 29.700 -0.558 0.000 1.107 103 E HN 0.958 nan 8.360 nan 0.000 0.350 104 D N -0.518 119.753 120.400 -0.215 0.000 3.039 104 D HA -0.214 4.426 4.640 0.000 0.000 0.222 104 D C -0.744 175.457 176.300 -0.165 0.000 1.179 104 D CA 1.746 55.645 54.000 -0.168 0.000 0.880 104 D CB -0.623 40.090 40.800 -0.144 0.000 1.115 104 D HN 0.578 nan 8.370 nan 0.000 0.416 105 N N 0.756 119.354 118.700 -0.170 0.000 2.483 105 N HA 0.168 4.908 4.740 0.000 0.000 0.267 105 N C -1.021 174.397 175.510 -0.154 0.000 0.998 105 N CA -0.635 52.313 53.050 -0.170 0.000 0.918 105 N CB 1.349 39.735 38.487 -0.167 0.000 1.215 105 N HN 0.159 nan 8.380 nan 0.000 0.500 106 E N 2.327 122.388 120.200 -0.233 0.000 2.606 106 E HA -0.100 4.250 4.350 0.000 0.000 0.248 106 E C -0.081 176.448 176.600 -0.118 0.000 1.005 106 E CA 0.377 56.605 56.400 -0.285 0.000 0.946 106 E CB 0.316 29.740 29.700 -0.459 0.000 0.928 106 E HN 0.606 nan 8.360 nan 0.000 0.494 107 F N 3.642 123.547 119.950 -0.075 0.000 2.712 107 F HA 0.359 4.886 4.527 0.000 0.000 0.297 107 F C -0.169 175.774 175.800 0.238 0.000 1.114 107 F CA -0.443 57.608 58.000 0.085 0.000 1.305 107 F CB 0.540 39.504 39.000 -0.060 0.000 1.086 107 F HN 0.205 nan 8.300 nan 0.000 0.599 108 V N 1.394 121.085 119.914 -0.371 0.000 3.012 108 V HA 0.609 4.729 4.120 0.000 0.000 0.307 108 V C -1.500 174.516 176.094 -0.130 0.000 1.166 108 V CA -0.839 61.362 62.300 -0.164 0.000 0.974 108 V CB 2.329 34.016 31.823 -0.227 0.000 1.040 108 V HN 0.357 nan 8.190 nan 0.000 0.428 109 R N 4.317 124.823 120.500 0.011 0.000 2.518 109 R HA 0.652 4.992 4.340 0.000 0.000 0.296 109 R C -2.312 173.973 176.300 -0.025 0.000 1.080 109 R CA -0.368 55.744 56.100 0.021 0.000 0.922 109 R CB 1.991 32.377 30.300 0.144 0.000 1.184 109 R HN 0.579 nan 8.270 nan 0.000 0.445 110 V N 3.660 123.553 119.914 -0.034 0.000 2.347 110 V HA 0.503 4.623 4.120 0.000 0.000 0.280 110 V C 0.716 176.665 176.094 -0.242 0.000 1.021 110 V CA -0.607 61.606 62.300 -0.146 0.000 0.847 110 V CB 1.421 33.183 31.823 -0.101 0.000 0.990 110 V HN 0.849 nan 8.190 nan 0.000 0.444 111 G N 3.597 112.202 108.800 -0.326 0.000 2.377 111 G HA2 0.581 4.541 3.960 0.000 0.000 0.299 111 G HA3 0.581 4.541 3.960 0.000 0.000 0.299 111 G C -1.491 173.095 174.900 -0.524 0.000 1.150 111 G CA -0.184 44.720 45.100 -0.326 0.000 0.847 111 G HN 0.494 nan 8.290 nan 0.000 0.501 112 Y N -0.195 120.020 120.300 -0.142 0.000 2.442 112 Y HA 0.413 4.963 4.550 0.000 0.000 0.344 112 Y C -0.423 175.372 175.900 -0.176 0.000 0.976 112 Y CA -0.778 57.264 58.100 -0.097 0.000 1.040 112 Y CB 1.946 40.426 38.460 0.034 0.000 1.228 112 Y HN 0.546 nan 8.280 nan 0.000 0.451 113 Y N 1.255 121.675 120.300 0.201 0.000 2.307 113 Y HA 0.609 5.159 4.550 0.000 0.000 0.324 113 Y C -0.284 175.697 175.900 0.135 0.000 1.238 113 Y CA -0.665 57.510 58.100 0.125 0.000 1.280 113 Y CB 1.235 39.747 38.460 0.088 0.000 1.248 113 Y HN 0.211 nan 8.280 nan 0.000 0.508 114 V N 3.291 123.374 119.914 0.281 0.000 2.612 114 V HA 0.212 4.332 4.120 0.000 0.000 0.301 114 V C -0.711 175.494 176.094 0.185 0.000 1.059 114 V CA -1.334 61.090 62.300 0.206 0.000 0.886 114 V CB 1.609 33.552 31.823 0.201 0.000 1.007 114 V HN 0.745 nan 8.190 nan 0.000 0.426 115 N N 3.811 122.603 118.700 0.154 0.000 2.518 115 N HA 0.402 5.142 4.740 0.000 0.000 0.283 115 N C -0.818 174.786 175.510 0.158 0.000 1.119 115 N CA -0.099 53.032 53.050 0.135 0.000 0.983 115 N CB 1.223 39.772 38.487 0.103 0.000 1.139 115 N HN 0.671 nan 8.380 nan 0.000 0.465 116 N N 1.819 120.616 118.700 0.161 0.000 2.410 116 N HA 0.246 4.986 4.740 0.000 0.000 0.287 116 N C -1.130 174.474 175.510 0.157 0.000 1.044 116 N CA -0.396 52.770 53.050 0.193 0.000 0.881 116 N CB 2.227 40.861 38.487 0.244 0.000 1.405 116 N HN 0.413 nan 8.380 nan 0.000 0.490 117 E N 1.570 121.871 120.200 0.168 0.000 2.288 117 E HA 0.373 4.723 4.350 0.000 0.000 0.268 117 E C -0.720 175.966 176.600 0.144 0.000 0.885 117 E CA -0.553 55.923 56.400 0.126 0.000 0.767 117 E CB 3.119 32.874 29.700 0.093 0.000 1.220 117 E HN 0.447 nan 8.360 nan 0.000 0.427 118 M N 1.599 121.258 119.600 0.098 0.000 2.336 118 M HA 0.187 4.667 4.480 0.000 0.000 0.342 118 M C -0.060 176.280 176.300 0.068 0.000 1.128 118 M CA -0.596 54.761 55.300 0.096 0.000 1.016 118 M CB 1.467 34.103 32.600 0.061 0.000 1.665 118 M HN 0.443 nan 8.290 nan 0.000 0.445 119 E N 2.931 123.178 120.200 0.077 0.000 2.558 119 E HA 0.141 4.491 4.350 0.000 0.000 0.255 119 E C 0.821 177.434 176.600 0.022 0.000 0.968 119 E CA 1.321 57.742 56.400 0.035 0.000 0.939 119 E CB 0.161 29.887 29.700 0.045 0.000 0.921 119 E HN 0.921 nan 8.360 nan 0.000 0.477 120 G N 3.348 112.151 108.800 0.005 0.000 2.225 120 G HA2 -0.298 3.662 3.960 0.000 0.000 0.254 120 G HA3 -0.298 3.662 3.960 0.000 0.000 0.254 120 G C -0.092 174.812 174.900 0.005 0.000 0.988 120 G CA 0.242 45.343 45.100 0.003 0.000 0.625 120 G HN 0.549 nan 8.290 nan 0.000 0.527 121 L N 1.510 122.740 121.223 0.012 0.000 2.276 121 L HA 0.714 5.054 4.340 0.000 0.000 0.286 121 L C 0.001 176.877 176.870 0.011 0.000 1.061 121 L CA -1.257 53.591 54.840 0.013 0.000 0.807 121 L CB 1.314 43.385 42.059 0.020 0.000 1.177 121 L HN 0.166 nan 8.230 nan 0.000 0.429 122 N N 5.077 123.782 118.700 0.007 0.000 2.767 122 N HA 0.143 4.883 4.740 0.000 0.000 0.238 122 N C 0.711 176.226 175.510 0.009 0.000 1.083 122 N CA -0.017 53.036 53.050 0.006 0.000 0.964 122 N CB 0.235 38.724 38.487 0.002 0.000 1.252 122 N HN 0.816 nan 8.380 nan 0.000 0.512 123 L N 1.618 122.850 121.223 0.014 0.000 2.201 123 L HA -0.147 4.193 4.340 0.000 0.000 0.212 123 L C 1.564 178.442 176.870 0.012 0.000 1.105 123 L CA 0.965 55.814 54.840 0.016 0.000 0.775 123 L CB 0.066 42.140 42.059 0.025 0.000 0.913 123 L HN 0.464 nan 8.230 nan 0.000 0.440 124 Q N -0.032 119.773 119.800 0.009 0.000 2.230 124 Q HA -0.196 4.144 4.340 0.000 0.000 0.202 124 Q C 1.816 177.818 176.000 0.003 0.000 0.963 124 Q CA 1.286 57.092 55.803 0.006 0.000 0.866 124 Q CB -0.017 28.723 28.738 0.003 0.000 0.931 124 Q HN 0.614 nan 8.270 nan 0.000 0.452 125 E N -1.228 118.974 120.200 0.003 0.000 2.479 125 E HA 0.051 4.401 4.350 0.000 0.000 0.193 125 E C 0.104 176.706 176.600 0.002 0.000 1.049 125 E CA -0.057 56.344 56.400 0.002 0.000 0.870 125 E CB 0.177 29.877 29.700 0.001 0.000 0.944 125 E HN 0.204 nan 8.360 nan 0.000 0.492 126 M N 2.526 122.129 119.600 0.004 0.000 2.342 126 M HA 0.194 4.674 4.480 0.000 0.000 0.332 126 M C -0.738 175.564 176.300 0.004 0.000 1.166 126 M CA -0.702 54.601 55.300 0.004 0.000 1.086 126 M CB 1.129 33.733 32.600 0.006 0.000 1.541 126 M HN 0.024 nan 8.290 nan 0.000 0.462 127 D N -0.026 120.376 120.400 0.004 0.000 2.340 127 D HA 0.170 4.810 4.640 0.000 0.000 0.251 127 D C 0.225 176.528 176.300 0.004 0.000 1.080 127 D CA -0.592 53.410 54.000 0.003 0.000 0.971 127 D CB 0.659 41.460 40.800 0.002 0.000 1.137 127 D HN 0.446 nan 8.370 nan 0.000 0.475 128 D N 0.126 120.529 120.400 0.004 0.000 2.123 128 D HA -0.222 4.418 4.640 0.000 0.000 0.196 128 D C 1.906 178.208 176.300 0.003 0.000 0.992 128 D CA 1.628 55.631 54.000 0.005 0.000 0.833 128 D CB -0.091 40.711 40.800 0.004 0.000 0.954 128 D HN 0.510 nan 8.370 nan 0.000 0.455 129 A N 1.500 124.322 122.820 0.003 0.000 1.902 129 A HA -0.186 4.134 4.320 0.000 0.000 0.217 129 A C 2.074 179.659 177.584 0.002 0.000 1.181 129 A CA 1.276 53.314 52.037 0.002 0.000 0.623 129 A CB -0.212 18.789 19.000 0.002 0.000 0.818 129 A HN 0.028 nan 8.150 nan 0.000 0.443 130 E N -0.009 120.193 120.200 0.002 0.000 2.152 130 E HA -0.088 4.262 4.350 0.000 0.000 0.192 130 E C 1.875 178.476 176.600 0.003 0.000 0.983 130 E CA 0.756 57.157 56.400 0.002 0.000 0.818 130 E CB -0.466 29.236 29.700 0.002 0.000 0.758 130 E HN 0.738 nan 8.360 nan 0.000 0.467 131 I N 1.289 121.861 120.570 0.004 0.000 2.335 131 I HA -0.266 3.904 4.170 0.000 0.000 0.251 131 I C 2.136 178.254 176.117 0.003 0.000 1.129 131 I CA 1.050 62.353 61.300 0.006 0.000 1.402 131 I CB -0.153 37.852 38.000 0.009 0.000 1.069 131 I HN -0.045 nan 8.210 nan 0.000 0.424 132 K N 1.022 121.422 120.400 0.001 0.000 2.148 132 K HA -0.127 4.193 4.320 0.000 0.000 0.204 132 K C 1.917 178.514 176.600 -0.004 0.000 1.050 132 K CA 1.172 57.458 56.287 -0.002 0.000 0.942 132 K CB -0.255 32.243 32.500 -0.003 0.000 0.724 132 K HN 0.387 nan 8.250 nan 0.000 0.446 133 K N 0.832 121.231 120.400 -0.002 0.000 2.366 133 K HA 0.027 4.347 4.320 0.000 0.000 0.198 133 K C 0.398 176.996 176.600 -0.003 0.000 1.044 133 K CA 0.031 56.316 56.287 -0.003 0.000 0.973 133 K CB 0.171 32.670 32.500 -0.001 0.000 0.767 133 K HN -0.140 nan 8.250 nan 0.000 0.475 134 V N 3.054 122.967 119.914 -0.003 0.000 2.493 134 V HA -0.072 4.048 4.120 0.000 0.000 0.292 134 V C 0.369 176.458 176.094 -0.008 0.000 1.016 134 V CA 0.084 62.382 62.300 -0.003 0.000 1.097 134 V CB 0.440 32.263 31.823 -0.000 0.000 0.947 134 V HN 0.104 nan 8.190 nan 0.000 0.479 135 K N 6.106 126.501 120.400 -0.009 0.000 2.278 135 K HA 0.193 4.513 4.320 0.000 0.000 0.289 135 K C -0.693 175.896 176.600 -0.017 0.000 1.080 135 K CA 0.082 56.361 56.287 -0.013 0.000 0.934 135 K CB 0.192 32.686 32.500 -0.010 0.000 1.093 135 K HN 0.426 nan 8.250 nan 0.000 0.459 136 V N 4.540 124.437 119.914 -0.028 0.000 2.508 136 V HA 0.060 4.180 4.120 0.000 0.000 0.281 136 V C 0.093 176.158 176.094 -0.048 0.000 1.041 136 V CA -0.315 61.961 62.300 -0.041 0.000 1.016 136 V CB 0.977 32.761 31.823 -0.064 0.000 0.984 136 V HN 0.719 nan 8.190 nan 0.000 0.478 137 D N 4.352 124.730 120.400 -0.038 0.000 2.454 137 D HA 0.185 4.825 4.640 0.000 0.000 0.225 137 D C 0.628 176.895 176.300 -0.055 0.000 1.081 137 D CA -0.511 53.467 54.000 -0.038 0.000 0.864 137 D CB 1.364 42.157 40.800 -0.012 0.000 1.040 137 D HN 0.362 nan 8.370 nan 0.000 0.517 138 I N 3.431 123.940 120.570 -0.102 0.000 2.454 138 I HA -0.197 3.973 4.170 0.000 0.000 0.254 138 I C 2.018 178.077 176.117 -0.096 0.000 1.156 138 I CA 1.400 62.598 61.300 -0.171 0.000 1.433 138 I CB -0.144 37.697 38.000 -0.266 0.000 1.082 138 I HN 0.450 nan 8.210 nan 0.000 0.432 139 S N -0.697 114.972 115.700 -0.052 0.000 2.603 139 S HA -0.002 4.468 4.470 0.000 0.000 0.229 139 S C 1.474 176.089 174.600 0.025 0.000 0.972 139 S CA 0.311 58.495 58.200 -0.028 0.000 0.935 139 S CB -0.313 62.876 63.200 -0.019 0.000 0.769 139 S HN 0.286 nan 8.310 nan 0.000 0.536 140 K N 1.258 121.689 120.400 0.051 0.000 2.399 140 K HA 0.395 4.715 4.320 0.000 0.000 0.204 140 K C -0.464 176.263 176.600 0.212 0.000 1.023 140 K CA -0.050 56.321 56.287 0.140 0.000 1.127 140 K CB 0.833 33.388 32.500 0.091 0.000 0.856 140 K HN 0.303 nan 8.250 nan 0.000 0.514 141 V N 1.315 121.319 119.914 0.149 0.000 2.398 141 V HA 0.351 4.471 4.120 0.000 0.000 0.286 141 V C -0.860 175.372 176.094 0.229 0.000 1.026 141 V CA -0.840 61.577 62.300 0.195 0.000 0.868 141 V CB 1.122 32.998 31.823 0.088 0.000 0.982 141 V HN 0.119 nan 8.190 nan 0.000 0.443 142 W N 4.128 125.478 121.300 0.083 0.000 2.736 142 W HA 0.756 5.416 4.660 0.000 0.000 0.335 142 W C 0.175 176.739 176.519 0.075 0.000 1.059 142 W CA -0.876 56.507 57.345 0.064 0.000 1.226 142 W CB 1.627 31.103 29.460 0.026 0.000 1.416 142 W HN 0.565 nan 8.180 nan 0.000 0.505 143 R N 0.702 121.340 120.500 0.230 0.000 2.668 143 R HA 0.852 5.192 4.340 0.000 0.000 0.279 143 R C -0.641 175.753 176.300 0.155 0.000 0.976 143 R CA -0.916 55.284 56.100 0.167 0.000 0.978 143 R CB 1.887 32.233 30.300 0.075 0.000 1.133 143 R HN 0.254 nan 8.270 nan 0.000 0.484 144 S N 2.626 118.402 115.700 0.127 0.000 2.707 144 S HA 0.410 4.880 4.470 0.000 0.000 0.312 144 S C -0.281 174.361 174.600 0.071 0.000 1.116 144 S CA -0.860 57.391 58.200 0.084 0.000 1.078 144 S CB 0.429 63.675 63.200 0.077 0.000 0.997 144 S HN 0.551 nan 8.310 nan 0.000 0.477 145 I N 4.847 125.431 120.570 0.023 0.000 2.496 145 I HA 0.168 4.338 4.170 0.000 0.000 0.285 145 I C 0.062 176.178 176.117 -0.002 0.000 1.080 145 I CA -0.270 61.031 61.300 0.002 0.000 1.404 145 I CB 0.798 38.724 38.000 -0.124 0.000 1.403 145 I HN 0.504 nan 8.210 nan 0.000 0.539 146 L N 6.933 128.207 121.223 0.085 0.000 2.423 146 L HA 0.178 4.518 4.340 0.000 0.000 0.249 146 L C 1.561 178.521 176.870 0.149 0.000 1.276 146 L CA -0.116 54.797 54.840 0.120 0.000 1.199 146 L CB 0.145 42.317 42.059 0.188 0.000 1.407 146 L HN 0.796 nan 8.230 nan 0.000 0.410 147 A N 0.387 123.214 122.820 0.012 0.000 2.172 147 A HA -0.124 4.196 4.320 0.000 0.000 0.216 147 A C 2.036 179.714 177.584 0.156 0.000 1.154 147 A CA 0.935 52.949 52.037 -0.038 0.000 0.701 147 A CB -0.063 18.812 19.000 -0.209 0.000 0.789 147 A HN 0.548 nan 8.150 nan 0.000 0.465 148 E N -0.058 120.218 120.200 0.126 0.000 2.481 148 E HA 0.038 4.388 4.350 0.000 0.000 0.195 148 E C 0.108 176.792 176.600 0.141 0.000 1.047 148 E CA 0.567 57.038 56.400 0.118 0.000 0.867 148 E CB 0.225 29.968 29.700 0.072 0.000 0.858 148 E HN 0.218 nan 8.360 nan 0.000 0.513 149 K N 1.394 121.907 120.400 0.188 0.000 2.800 149 K HA 0.258 4.578 4.320 0.000 0.000 0.185 149 K C -2.647 174.033 176.600 0.133 0.000 1.082 149 K CA -1.707 54.673 56.287 0.155 0.000 0.978 149 K CB 1.178 33.779 32.500 0.167 0.000 1.364 149 K HN 0.056 nan 8.250 nan 0.000 0.592 150 P HA 0.205 nan 4.420 nan 0.000 0.275 150 P C -0.405 176.787 177.300 -0.181 0.000 1.227 150 P CA -0.484 62.470 63.100 -0.243 0.000 0.781 150 P CB 0.776 32.367 31.700 -0.183 0.000 0.906 151 R N 2.211 122.548 120.500 -0.271 0.000 2.247 151 R HA 0.381 4.721 4.340 0.000 0.000 0.329 151 R C -0.578 175.623 176.300 -0.164 0.000 1.014 151 R CA -0.925 55.079 56.100 -0.161 0.000 0.907 151 R CB 0.057 30.267 30.300 -0.149 0.000 1.146 151 R HN 0.248 nan 8.270 nan 0.000 0.499 152 V N 2.893 122.740 119.914 -0.111 0.000 2.465 152 V HA 0.371 4.491 4.120 0.000 0.000 0.279 152 V C 0.527 176.557 176.094 -0.106 0.000 1.045 152 V CA -0.171 62.074 62.300 -0.092 0.000 0.938 152 V CB 1.685 33.482 31.823 -0.043 0.000 0.986 152 V HN 0.604 nan 8.190 nan 0.000 0.467 153 T N 5.747 120.219 114.554 -0.137 0.000 2.841 153 T HA 0.570 4.920 4.350 0.000 0.000 0.283 153 T C -0.334 174.155 174.700 -0.351 0.000 1.000 153 T CA -0.722 61.216 62.100 -0.269 0.000 0.977 153 T CB 1.362 70.048 68.868 -0.303 0.000 0.979 153 T HN 0.503 nan 8.240 nan 0.000 0.446 154 R N 1.618 121.845 120.500 -0.455 0.000 2.778 154 R HA 0.674 5.014 4.340 0.000 0.000 0.277 154 R C -1.376 174.578 176.300 -0.577 0.000 0.977 154 R CA -0.659 55.255 56.100 -0.310 0.000 0.950 154 R CB 1.663 31.913 30.300 -0.083 0.000 1.165 154 R HN 0.512 nan 8.270 nan 0.000 0.474 155 F N -0.053 119.951 119.950 0.089 0.000 2.565 155 F HA 0.359 4.886 4.527 0.000 0.000 0.313 155 F C 0.374 176.234 175.800 0.101 0.000 1.091 155 F CA -0.839 57.199 58.000 0.064 0.000 0.915 155 F CB 1.637 40.648 39.000 0.019 0.000 1.208 155 F HN 0.316 nan 8.300 nan 0.000 0.453 156 N N 3.227 122.065 118.700 0.230 0.000 2.488 156 N HA 0.627 5.367 4.740 0.000 0.000 0.274 156 N C -0.968 174.598 175.510 0.093 0.000 1.111 156 N CA -0.338 52.813 53.050 0.168 0.000 0.974 156 N CB 1.019 39.579 38.487 0.122 0.000 1.089 156 N HN 0.564 nan 8.380 nan 0.000 0.465 157 I N -1.845 118.730 120.570 0.008 0.000 3.074 157 I HA 0.433 4.603 4.170 0.000 0.000 0.310 157 I C -1.093 174.898 176.117 -0.210 0.000 1.153 157 I CA -1.172 60.013 61.300 -0.192 0.000 0.993 157 I CB 1.948 39.697 38.000 -0.418 0.000 1.237 157 I HN 0.155 nan 8.210 nan 0.000 0.443 158 Q N 2.479 122.174 119.800 -0.175 0.000 2.331 158 Q HA 0.223 4.563 4.340 0.000 0.000 0.257 158 Q C -0.822 175.139 176.000 -0.063 0.000 0.957 158 Q CA -0.050 55.734 55.803 -0.032 0.000 0.923 158 Q CB 1.418 30.157 28.738 0.002 0.000 1.212 158 Q HN 0.825 nan 8.270 nan 0.000 0.443 159 W N 1.922 123.227 121.300 0.008 0.000 2.562 159 W HA -0.000 4.660 4.660 0.000 0.000 0.313 159 W C 0.935 177.516 176.519 0.104 0.000 1.087 159 W CA 0.519 57.855 57.345 -0.016 0.000 1.384 159 W CB 0.199 29.542 29.460 -0.196 0.000 1.237 159 W HN 0.454 nan 8.180 nan 0.000 0.466 160 D N -0.200 120.384 120.400 0.306 0.000 2.525 160 D HA 0.099 4.739 4.640 0.000 0.000 0.229 160 D C -0.394 175.982 176.300 0.126 0.000 1.202 160 D CA 0.067 54.189 54.000 0.204 0.000 0.828 160 D CB -0.572 40.323 40.800 0.158 0.000 1.008 160 D HN 0.102 nan 8.370 nan 0.000 0.493 161 N N 0.000 118.774 118.700 0.123 0.000 1.763 161 N HA 0.000 4.740 4.740 0.000 0.000 0.220 161 N CA 0.000 53.096 53.050 0.077 0.000 0.885 161 N CB 0.000 38.533 38.487 0.076 0.000 1.341 161 N HN 0.000 nan 8.380 nan 0.000 0.667