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 2nty_1_C DATA FIRST_RESID 4 DATA SEQUENCE SRFIKCVTVG DGAVGKTCML ISYTSNTFPT XXXPTVFDNF SANVVVDGNT DATA SEQUENCE VNLGLWDTAG QEDYNRLRPL SYRGADVFIL AFSLISKASY ENVAKKWIPE DATA SEQUENCE LRHYAPGVPI ILVGTKLDLR DDKQFFIDHP GAVPITTNQG EELKKLIGSP DATA SEQUENCE IYIECSSKTQ QNVKAVFDAA IKVVLQ 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 4 S HA 0.000 nan 4.470 nan 0.000 0.327 4 S C 0.000 174.644 174.600 0.074 0.000 1.055 4 S CA 0.000 58.210 58.200 0.017 0.000 1.107 4 S CB 0.000 63.176 63.200 -0.041 0.000 0.593 5 R N 1.337 121.882 120.500 0.075 0.000 2.801 5 R HA 0.529 4.869 4.340 0.000 0.000 0.273 5 R C -0.848 175.530 176.300 0.131 0.000 1.080 5 R CA -0.084 56.118 56.100 0.170 0.000 1.197 5 R CB 0.248 30.613 30.300 0.108 0.000 1.109 5 R HN 0.557 nan 8.270 nan 0.000 0.535 6 F N 0.489 120.457 119.950 0.030 0.000 2.508 6 F HA 0.479 5.006 4.527 0.000 0.000 0.325 6 F C 0.224 176.050 175.800 0.043 0.000 1.090 6 F CA -0.747 57.279 58.000 0.042 0.000 0.945 6 F CB 1.303 40.328 39.000 0.042 0.000 1.156 6 F HN 0.163 nan 8.300 nan 0.000 0.463 7 I N 2.982 123.673 120.570 0.201 0.000 2.418 7 I HA 0.309 4.480 4.170 0.000 0.000 0.287 7 I C -0.593 175.628 176.117 0.173 0.000 1.008 7 I CA -0.829 60.559 61.300 0.146 0.000 1.104 7 I CB 1.963 40.027 38.000 0.106 0.000 1.264 7 I HN 0.459 nan 8.210 nan 0.000 0.438 8 K N 6.222 126.690 120.400 0.114 0.000 2.240 8 K HA 0.471 4.791 4.320 0.000 0.000 0.271 8 K C -1.274 175.327 176.600 0.001 0.000 1.018 8 K CA -0.386 55.962 56.287 0.101 0.000 0.874 8 K CB 1.467 33.950 32.500 -0.028 0.000 1.098 8 K HN 0.719 nan 8.250 nan 0.000 0.458 9 C N 5.832 125.204 119.300 0.120 0.000 2.356 9 C HA 0.510 4.971 4.460 0.000 0.000 0.324 9 C C -0.836 174.240 174.990 0.144 0.000 1.167 9 C CA -0.509 58.552 59.018 0.072 0.000 1.420 9 C CB -0.086 27.759 27.740 0.174 0.000 2.036 9 C HN 0.588 nan 8.230 nan 0.000 0.435 10 V N 6.234 126.141 119.914 -0.012 0.000 2.439 10 V HA 0.457 4.577 4.120 0.000 0.000 0.282 10 V C 0.621 176.855 176.094 0.233 0.000 1.039 10 V CA 0.020 62.413 62.300 0.155 0.000 0.913 10 V CB 1.944 33.837 31.823 0.115 0.000 0.983 10 V HN 0.892 nan 8.190 nan 0.000 0.460 11 T N 4.979 119.662 114.554 0.216 0.000 2.744 11 T HA 0.523 4.873 4.350 0.000 0.000 0.291 11 T C -0.093 174.645 174.700 0.063 0.000 0.957 11 T CA -0.266 61.903 62.100 0.115 0.000 1.002 11 T CB 1.183 70.091 68.868 0.065 0.000 0.919 11 T HN 0.708 nan 8.240 nan 0.000 0.468 12 V N 1.129 121.017 119.914 -0.043 0.000 3.096 12 V HA 1.113 5.233 4.120 0.000 0.000 0.319 12 V C 0.167 175.940 176.094 -0.536 0.000 1.103 12 V CA -0.474 61.640 62.300 -0.310 0.000 1.016 12 V CB 1.480 33.029 31.823 -0.458 0.000 1.090 12 V HN 1.106 nan 8.190 nan 0.000 0.449 13 G N 0.568 108.869 108.800 -0.831 0.000 2.313 13 G HA2 0.352 4.313 3.960 0.000 0.000 0.296 13 G HA3 0.352 4.313 3.960 0.000 0.000 0.296 13 G C -1.656 173.159 174.900 -0.142 0.000 1.356 13 G CA -0.579 44.127 45.100 -0.656 0.000 0.833 13 G HN 0.836 nan 8.290 nan 0.000 0.552 14 D N -0.380 120.174 120.400 0.258 0.000 2.352 14 D HA 0.436 5.076 4.640 0.000 0.000 0.238 14 D C 1.280 177.707 176.300 0.211 0.000 1.286 14 D CA 0.972 55.203 54.000 0.384 0.000 0.923 14 D CB 0.298 41.304 40.800 0.342 0.000 1.146 14 D HN 0.663 nan 8.370 nan 0.000 0.471 15 G N -1.832 107.086 108.800 0.197 0.000 2.569 15 G HA2 0.385 4.345 3.960 0.000 0.000 0.249 15 G HA3 0.385 4.345 3.960 0.000 0.000 0.249 15 G C 0.708 175.677 174.900 0.115 0.000 1.216 15 G CA 0.304 45.485 45.100 0.135 0.000 0.845 15 G HN 0.760 nan 8.290 nan 0.000 0.568 16 A N -0.833 122.040 122.820 0.087 0.000 3.721 16 A HA -0.248 4.072 4.320 0.000 0.000 0.270 16 A C 2.018 179.644 177.584 0.071 0.000 1.036 16 A CA 2.641 54.724 52.037 0.076 0.000 1.102 16 A CB -2.228 16.823 19.000 0.084 0.000 1.100 16 A HN 2.213 nan 8.150 nan 0.000 0.887 17 V N -3.050 116.909 119.914 0.075 0.000 3.041 17 V HA 0.483 4.603 4.120 0.000 0.000 0.260 17 V C 1.707 177.814 176.094 0.021 0.000 1.105 17 V CA 1.399 63.734 62.300 0.059 0.000 1.125 17 V CB -0.474 31.392 31.823 0.072 0.000 0.730 17 V HN 2.568 nan 8.190 nan 0.000 0.479 18 G N 0.866 109.680 108.800 0.023 0.000 2.683 18 G HA2 -0.181 3.779 3.960 0.000 0.000 0.234 18 G HA3 -0.181 3.779 3.960 0.000 0.000 0.234 18 G C 0.114 175.015 174.900 0.002 0.000 1.135 18 G CA 0.276 45.388 45.100 0.021 0.000 0.975 18 G HN 0.590 nan 8.290 nan 0.000 0.511 19 K N -0.753 119.640 120.400 -0.011 0.000 2.214 19 K HA 0.121 4.441 4.320 0.000 0.000 0.201 19 K C 2.363 178.927 176.600 -0.059 0.000 1.049 19 K CA 1.101 57.369 56.287 -0.033 0.000 0.978 19 K CB -0.088 32.392 32.500 -0.034 0.000 0.842 19 K HN 0.168 nan 8.250 nan 0.000 0.474 20 T N 0.996 115.534 114.554 -0.026 0.000 2.946 20 T HA -0.143 4.207 4.350 0.000 0.000 0.271 20 T C 1.866 176.532 174.700 -0.058 0.000 1.104 20 T CA 0.979 63.057 62.100 -0.037 0.000 1.114 20 T CB -0.408 68.471 68.868 0.018 0.000 0.867 20 T HN 0.301 nan 8.240 nan 0.000 0.513 21 C N 0.599 119.885 119.300 -0.023 0.000 2.538 21 C HA 0.245 4.706 4.460 0.000 0.000 0.281 21 C C 2.712 177.726 174.990 0.040 0.000 1.320 21 C CA 0.076 59.108 59.018 0.023 0.000 1.714 21 C CB -0.946 26.858 27.740 0.108 0.000 2.095 21 C HN 0.650 nan 8.230 nan 0.000 0.497 22 M N 0.557 120.173 119.600 0.027 0.000 2.082 22 M HA -0.202 4.278 4.480 0.000 0.000 0.258 22 M C 1.994 178.313 176.300 0.031 0.000 1.069 22 M CA 2.112 57.443 55.300 0.051 0.000 1.102 22 M CB -0.384 32.232 32.600 0.026 0.000 1.336 22 M HN 0.342 nan 8.290 nan 0.000 0.404 23 L N 0.174 121.319 121.223 -0.131 0.000 2.017 23 L HA -0.232 4.108 4.340 0.000 0.000 0.208 23 L C 2.493 179.066 176.870 -0.495 0.000 1.073 23 L CA 1.476 56.036 54.840 -0.467 0.000 0.745 23 L CB -0.629 40.819 42.059 -1.019 0.000 0.894 23 L HN 0.418 nan 8.230 nan 0.000 0.432 24 I N -0.726 119.659 120.570 -0.308 0.000 2.264 24 I HA -0.330 3.840 4.170 0.000 0.000 0.248 24 I C 2.823 178.923 176.117 -0.029 0.000 1.111 24 I CA 1.631 62.892 61.300 -0.064 0.000 1.382 24 I CB -0.200 37.812 38.000 0.019 0.000 1.060 24 I HN 0.316 nan 8.210 nan 0.000 0.418 25 S N 0.046 115.751 115.700 0.007 0.000 2.395 25 S HA -0.244 4.226 4.470 0.000 0.000 0.225 25 S C 2.248 176.857 174.600 0.015 0.000 1.027 25 S CA 0.723 58.951 58.200 0.047 0.000 0.965 25 S CB -0.563 62.697 63.200 0.101 0.000 0.812 25 S HN 0.508 nan 8.310 nan 0.000 0.482 26 Y N 2.175 122.386 120.300 -0.148 0.000 2.207 26 Y HA -0.044 4.506 4.550 0.000 0.000 0.287 26 Y C 2.464 178.199 175.900 -0.275 0.000 1.156 26 Y CA 2.114 60.071 58.100 -0.239 0.000 1.182 26 Y CB -0.884 37.248 38.460 -0.548 0.000 0.979 26 Y HN 0.328 nan 8.280 nan 0.000 0.521 27 T N -1.549 112.777 114.554 -0.381 0.000 3.051 27 T HA 0.026 4.376 4.350 0.000 0.000 0.255 27 T C 1.534 176.062 174.700 -0.286 0.000 1.085 27 T CA 1.140 62.926 62.100 -0.524 0.000 1.109 27 T CB -0.114 68.474 68.868 -0.467 0.000 0.921 27 T HN 0.518 nan 8.240 nan 0.000 0.488 28 S N -0.281 115.321 115.700 -0.162 0.000 2.648 28 S HA 0.169 4.639 4.470 0.000 0.000 0.270 28 S C 0.297 174.867 174.600 -0.051 0.000 1.082 28 S CA -0.273 57.881 58.200 -0.076 0.000 1.116 28 S CB 0.245 63.430 63.200 -0.024 0.000 1.040 28 S HN 0.301 nan 8.310 nan 0.000 0.572 29 N N 1.793 120.466 118.700 -0.046 0.000 2.814 29 N HA -0.098 4.642 4.740 0.000 0.000 0.247 29 N C -0.598 174.922 175.510 0.017 0.000 1.089 29 N CA 1.386 54.426 53.050 -0.017 0.000 0.682 29 N CB -2.010 36.457 38.487 -0.033 0.000 0.970 29 N HN 0.685 nan 8.380 nan 0.000 0.554 30 T N -0.575 114.007 114.554 0.047 0.000 2.724 30 T HA 0.831 5.181 4.350 0.000 0.000 0.274 30 T C -0.777 174.039 174.700 0.194 0.000 0.984 30 T CA -0.611 61.540 62.100 0.084 0.000 1.024 30 T CB 2.239 71.136 68.868 0.048 0.000 1.320 30 T HN 0.203 nan 8.240 nan 0.000 0.555 31 F N 0.920 120.860 119.950 -0.016 0.000 2.684 31 F HA 0.447 4.974 4.527 0.000 0.000 0.329 31 F C -2.788 173.004 175.800 -0.014 0.000 1.094 31 F CA -1.031 56.959 58.000 -0.018 0.000 1.116 31 F CB 0.635 39.620 39.000 -0.024 0.000 1.366 31 F HN 0.447 nan 8.300 nan 0.000 0.567 32 P HA 0.461 nan 4.420 nan 0.000 0.330 32 P C 0.300 177.430 177.300 -0.284 0.000 1.414 32 P CA 0.580 63.480 63.100 -0.333 0.000 0.878 32 P CB -0.411 31.098 31.700 -0.318 0.000 2.176 38 T N 0.728 115.273 114.554 -0.015 0.000 3.089 38 T HA 0.568 4.918 4.350 0.000 0.000 0.340 38 T C -0.931 173.779 174.700 0.018 0.000 1.008 38 T CA 0.189 62.280 62.100 -0.016 0.000 1.096 38 T CB -0.276 68.563 68.868 -0.049 0.000 1.024 38 T HN 1.028 nan 8.240 nan 0.000 0.477 39 V N 3.152 123.085 119.914 0.033 0.000 2.555 39 V HA 0.694 4.814 4.120 0.000 0.000 0.302 39 V C -0.664 175.506 176.094 0.127 0.000 1.038 39 V CA -1.186 61.151 62.300 0.062 0.000 0.887 39 V CB 1.642 33.478 31.823 0.021 0.000 0.991 39 V HN 0.749 nan 8.190 nan 0.000 0.434 40 F N 3.552 123.492 119.950 -0.016 0.000 2.307 40 F HA 0.493 5.021 4.527 0.000 0.000 0.369 40 F C 0.371 176.158 175.800 -0.022 0.000 1.076 40 F CA -0.689 57.301 58.000 -0.018 0.000 1.149 40 F CB 0.211 39.203 39.000 -0.014 0.000 1.410 40 F HN 0.627 nan 8.300 nan 0.000 0.481 41 D N 4.043 124.212 120.400 -0.385 0.000 2.400 41 D HA -0.052 4.588 4.640 0.000 0.000 0.238 41 D C 0.081 175.992 176.300 -0.648 0.000 1.157 41 D CA 0.251 54.023 54.000 -0.380 0.000 0.889 41 D CB 0.710 41.354 40.800 -0.260 0.000 1.199 41 D HN 0.523 nan 8.370 nan 0.000 0.436 42 N N 0.954 119.377 118.700 -0.462 0.000 2.357 42 N HA -0.023 4.717 4.740 0.000 0.000 0.257 42 N C -0.624 174.676 175.510 -0.350 0.000 1.250 42 N CA 0.634 53.390 53.050 -0.491 0.000 0.862 42 N CB 0.347 38.471 38.487 -0.605 0.000 1.066 42 N HN 0.276 nan 8.380 nan 0.000 0.468 43 F N 1.996 121.696 119.950 -0.416 0.000 2.547 43 F HA 0.399 4.926 4.527 0.000 0.000 0.316 43 F C -0.649 175.098 175.800 -0.089 0.000 1.121 43 F CA -0.843 57.002 58.000 -0.259 0.000 0.911 43 F CB 1.530 40.362 39.000 -0.280 0.000 1.179 43 F HN 0.220 nan 8.300 nan 0.000 0.443 44 S N 4.745 120.110 115.700 -0.557 0.000 2.548 44 S HA 0.989 5.459 4.470 0.000 0.000 0.286 44 S C -1.365 172.833 174.600 -0.671 0.000 1.098 44 S CA 0.160 58.153 58.200 -0.344 0.000 0.930 44 S CB 1.499 64.611 63.200 -0.147 0.000 1.070 44 S HN 1.712 nan 8.310 nan 0.000 0.480 45 A N 2.979 125.602 122.820 -0.329 0.000 2.597 45 A HA 0.643 4.963 4.320 0.000 0.000 0.292 45 A C -1.606 175.914 177.584 -0.107 0.000 1.057 45 A CA -0.928 50.946 52.037 -0.272 0.000 0.674 45 A CB 0.966 19.810 19.000 -0.260 0.000 1.278 45 A HN 0.716 nan 8.150 nan 0.000 0.416 46 N N 0.569 119.207 118.700 -0.103 0.000 2.458 46 N HA 0.476 5.217 4.740 0.000 0.000 0.270 46 N C -0.380 175.111 175.510 -0.031 0.000 1.102 46 N CA 0.107 53.108 53.050 -0.080 0.000 0.967 46 N CB 1.507 39.941 38.487 -0.089 0.000 1.078 46 N HN 1.067 nan 8.380 nan 0.000 0.471 47 V N -0.256 119.650 119.914 -0.015 0.000 2.656 47 V HA 0.567 4.687 4.120 0.000 0.000 0.307 47 V C -0.147 175.949 176.094 0.004 0.000 1.051 47 V CA -0.975 61.333 62.300 0.013 0.000 0.893 47 V CB 1.605 33.462 31.823 0.057 0.000 0.999 47 V HN 0.206 nan 8.190 nan 0.000 0.426 48 V N 5.002 124.920 119.914 0.007 0.000 2.408 48 V HA 0.404 4.524 4.120 0.000 0.000 0.267 48 V C 0.242 176.348 176.094 0.020 0.000 1.047 48 V CA -0.258 62.047 62.300 0.007 0.000 0.937 48 V CB 0.865 32.690 31.823 0.004 0.000 0.999 48 V HN 0.765 nan 8.190 nan 0.000 0.472 49 V N 2.691 122.617 119.914 0.021 0.000 2.398 49 V HA 0.529 4.649 4.120 0.000 0.000 0.286 49 V C 0.773 176.879 176.094 0.020 0.000 1.026 49 V CA -0.210 62.106 62.300 0.027 0.000 0.868 49 V CB 0.955 32.798 31.823 0.033 0.000 0.982 49 V HN 1.057 nan 8.190 nan 0.000 0.443 50 D N 2.849 123.260 120.400 0.019 0.000 2.894 50 D HA 0.089 4.730 4.640 0.000 0.000 0.216 50 D C 1.748 178.055 176.300 0.012 0.000 1.245 50 D CA 1.539 55.548 54.000 0.015 0.000 0.728 50 D CB -1.297 39.513 40.800 0.016 0.000 0.924 50 D HN 2.291 nan 8.370 nan 0.000 0.395 51 G N 0.114 108.919 108.800 0.010 0.000 2.507 51 G HA2 -0.327 3.634 3.960 0.000 0.000 0.240 51 G HA3 -0.327 3.634 3.960 0.000 0.000 0.240 51 G C 0.457 175.360 174.900 0.005 0.000 1.119 51 G CA 0.526 45.630 45.100 0.007 0.000 0.664 51 G HN 1.113 nan 8.290 nan 0.000 0.516 52 N N 1.437 120.141 118.700 0.007 0.000 2.473 52 N HA 0.480 5.220 4.740 0.000 0.000 0.291 52 N C 0.078 175.588 175.510 -0.001 0.000 1.083 52 N CA 0.569 53.622 53.050 0.004 0.000 0.951 52 N CB 1.424 39.916 38.487 0.009 0.000 1.164 52 N HN 0.502 nan 8.380 nan 0.000 0.480 53 T N -0.977 113.570 114.554 -0.011 0.000 2.907 53 T HA 0.513 4.863 4.350 0.000 0.000 0.284 53 T C -0.433 174.240 174.700 -0.046 0.000 1.004 53 T CA -0.468 61.616 62.100 -0.026 0.000 1.063 53 T CB 0.939 69.787 68.868 -0.033 0.000 0.992 53 T HN 0.075 nan 8.240 nan 0.000 0.483 54 V N 4.445 124.323 119.914 -0.060 0.000 2.686 54 V HA 0.439 4.559 4.120 0.000 0.000 0.306 54 V C -0.437 175.573 176.094 -0.140 0.000 1.065 54 V CA -1.164 61.086 62.300 -0.084 0.000 0.894 54 V CB 1.997 33.807 31.823 -0.021 0.000 1.004 54 V HN 1.015 nan 8.190 nan 0.000 0.424 55 N N 4.578 123.100 118.700 -0.297 0.000 2.437 55 N HA 0.263 5.003 4.740 0.000 0.000 0.243 55 N C -0.942 174.467 175.510 -0.169 0.000 1.041 55 N CA -0.297 52.533 53.050 -0.367 0.000 0.940 55 N CB 1.328 39.324 38.487 -0.818 0.000 1.133 55 N HN 0.644 nan 8.380 nan 0.000 0.506 56 L N 3.146 124.358 121.223 -0.019 0.000 2.275 56 L HA 0.673 5.013 4.340 0.000 0.000 0.288 56 L C 0.139 177.124 176.870 0.192 0.000 1.046 56 L CA -0.327 54.583 54.840 0.117 0.000 0.805 56 L CB 1.277 43.440 42.059 0.173 0.000 1.193 56 L HN 0.465 nan 8.230 nan 0.000 0.426 57 G N 6.318 115.279 108.800 0.268 0.000 2.417 57 G HA2 0.562 4.522 3.960 0.000 0.000 0.320 57 G HA3 0.562 4.522 3.960 0.000 0.000 0.320 57 G C -1.179 174.008 174.900 0.478 0.000 1.204 57 G CA -0.610 44.705 45.100 0.358 0.000 0.923 57 G HN 0.612 nan 8.290 nan 0.000 0.466 58 L N 1.758 123.267 121.223 0.477 0.000 2.307 58 L HA 0.556 4.896 4.340 0.000 0.000 0.284 58 L C -1.079 176.086 176.870 0.491 0.000 1.023 58 L CA -0.768 54.377 54.840 0.508 0.000 0.810 58 L CB 1.905 44.262 42.059 0.496 0.000 1.231 58 L HN 0.488 nan 8.230 nan 0.000 0.423 59 W N 2.096 123.578 121.300 0.304 0.000 2.781 59 W HA 0.329 4.989 4.660 0.000 0.000 0.333 59 W C -0.284 176.371 176.519 0.227 0.000 1.047 59 W CA -0.448 57.049 57.345 0.253 0.000 1.236 59 W CB 1.597 31.148 29.460 0.153 0.000 1.394 59 W HN 0.284 nan 8.180 nan 0.000 0.466 60 D N 0.525 121.183 120.400 0.431 0.000 2.217 60 D HA 0.422 5.062 4.640 0.000 0.000 0.248 60 D C 0.811 177.259 176.300 0.247 0.000 1.008 60 D CA -0.253 53.919 54.000 0.285 0.000 0.914 60 D CB 1.811 42.788 40.800 0.295 0.000 1.182 60 D HN 0.385 nan 8.370 nan 0.000 0.451 61 T N -0.713 113.938 114.554 0.162 0.000 3.040 61 T HA 0.448 4.798 4.350 0.000 0.000 0.266 61 T C 0.800 175.565 174.700 0.108 0.000 1.005 61 T CA -0.028 62.148 62.100 0.126 0.000 0.906 61 T CB -0.002 68.916 68.868 0.083 0.000 1.082 61 T HN 0.510 nan 8.240 nan 0.000 0.531 62 A N 1.005 123.888 122.820 0.104 0.000 2.600 62 A HA 0.393 4.713 4.320 0.000 0.000 0.253 62 A C 1.755 179.399 177.584 0.099 0.000 0.997 62 A CA 0.898 52.992 52.037 0.094 0.000 0.820 62 A CB -1.191 17.861 19.000 0.086 0.000 0.888 62 A HN 1.655 nan 8.150 nan 0.000 0.508 63 G N 1.076 109.940 108.800 0.106 0.000 2.259 63 G HA2 -0.273 3.687 3.960 0.000 0.000 0.217 63 G HA3 -0.273 3.687 3.960 0.000 0.000 0.217 63 G C 0.901 175.876 174.900 0.127 0.000 1.001 63 G CA 0.685 45.847 45.100 0.105 0.000 0.627 63 G HN 1.303 nan 8.290 nan 0.000 0.501 64 Q N 0.846 120.726 119.800 0.132 0.000 2.373 64 Q HA 0.200 4.540 4.340 0.000 0.000 0.206 64 Q C 1.452 177.551 176.000 0.165 0.000 0.942 64 Q CA 1.121 57.006 55.803 0.136 0.000 0.953 64 Q CB -0.116 28.678 28.738 0.093 0.000 1.022 64 Q HN 0.633 nan 8.270 nan 0.000 0.502 65 E N 0.038 120.347 120.200 0.181 0.000 2.482 65 E HA -0.078 4.272 4.350 0.000 0.000 0.196 65 E C 0.175 176.857 176.600 0.137 0.000 1.047 65 E CA 0.923 57.436 56.400 0.188 0.000 0.869 65 E CB 0.368 30.192 29.700 0.207 0.000 0.836 65 E HN 0.418 nan 8.360 nan 0.000 0.520 66 D N -1.393 119.095 120.400 0.146 0.000 2.469 66 D HA 0.055 4.695 4.640 0.000 0.000 0.240 66 D C -0.818 175.622 176.300 0.233 0.000 1.087 66 D CA 0.333 54.421 54.000 0.148 0.000 0.876 66 D CB 0.559 41.432 40.800 0.121 0.000 1.160 66 D HN 0.023 nan 8.370 nan 0.000 0.497 67 Y N 1.453 121.779 120.300 0.043 0.000 2.358 67 Y HA 0.184 4.734 4.550 0.000 0.000 0.324 67 Y C 0.116 176.038 175.900 0.037 0.000 1.123 67 Y CA -1.349 56.772 58.100 0.035 0.000 1.067 67 Y CB 0.924 39.404 38.460 0.032 0.000 1.230 67 Y HN -0.217 nan 8.280 nan 0.000 0.429 68 N N 3.578 122.100 118.700 -0.296 0.000 2.244 68 N HA -0.101 4.639 4.740 0.000 0.000 0.183 68 N C 0.752 176.096 175.510 -0.277 0.000 1.016 68 N CA 1.133 54.057 53.050 -0.209 0.000 0.866 68 N CB -0.125 38.276 38.487 -0.143 0.000 0.980 68 N HN 0.678 nan 8.380 nan 0.000 0.430 69 R N 0.114 120.268 120.500 -0.575 0.000 2.320 69 R HA 0.246 4.586 4.340 0.000 0.000 0.211 69 R C 1.689 177.921 176.300 -0.113 0.000 0.931 69 R CA -0.185 55.700 56.100 -0.358 0.000 1.071 69 R CB -0.016 30.008 30.300 -0.461 0.000 1.025 69 R HN 0.241 nan 8.270 nan 0.000 0.495 70 L N 1.547 122.766 121.223 -0.006 0.000 2.044 70 L HA -0.056 4.284 4.340 0.000 0.000 0.205 70 L C 0.599 177.513 176.870 0.074 0.000 1.075 70 L CA 1.367 56.293 54.840 0.143 0.000 0.747 70 L CB 0.167 42.339 42.059 0.188 0.000 0.903 70 L HN 0.148 nan 8.230 nan 0.000 0.435 71 R N -0.016 120.500 120.500 0.025 0.000 2.415 71 R HA 0.290 4.630 4.340 0.000 0.000 0.292 71 R C -2.246 174.026 176.300 -0.047 0.000 1.295 71 R CA -1.621 54.491 56.100 0.020 0.000 1.137 71 R CB 0.452 30.785 30.300 0.055 0.000 1.135 71 R HN 0.031 nan 8.270 nan 0.000 0.560 72 P HA -0.092 nan 4.420 nan 0.000 0.228 72 P C 0.877 178.153 177.300 -0.040 0.000 1.151 72 P CA 0.511 63.590 63.100 -0.035 0.000 0.770 72 P CB 0.430 32.137 31.700 0.011 0.000 0.786 73 L N -1.021 120.201 121.223 -0.003 0.000 2.585 73 L HA 0.100 4.441 4.340 0.000 0.000 0.226 73 L C 2.181 178.942 176.870 -0.181 0.000 1.113 73 L CA 0.561 55.402 54.840 0.001 0.000 0.876 73 L CB -0.601 41.574 42.059 0.194 0.000 1.072 73 L HN -0.028 nan 8.230 nan 0.000 0.468 74 S N -0.154 115.413 115.700 -0.221 0.000 2.359 74 S HA -0.203 4.267 4.470 0.000 0.000 0.224 74 S C 1.784 176.186 174.600 -0.331 0.000 1.035 74 S CA 1.607 59.599 58.200 -0.345 0.000 1.018 74 S CB -0.221 62.689 63.200 -0.483 0.000 0.876 74 S HN 0.461 nan 8.310 nan 0.000 0.448 75 Y N 0.438 120.713 120.300 -0.041 0.000 2.448 75 Y HA 0.227 4.777 4.550 0.000 0.000 0.289 75 Y C 1.222 177.126 175.900 0.007 0.000 1.114 75 Y CA -0.437 57.709 58.100 0.076 0.000 1.235 75 Y CB 0.052 38.579 38.460 0.111 0.000 1.045 75 Y HN -0.013 nan 8.280 nan 0.000 0.554 76 R N 1.707 122.239 120.500 0.054 0.000 2.486 76 R HA 0.024 4.364 4.340 0.000 0.000 0.303 76 R C 0.941 177.200 176.300 -0.069 0.000 0.958 76 R CA 0.473 56.576 56.100 0.006 0.000 1.077 76 R CB -0.576 29.708 30.300 -0.027 0.000 0.921 76 R HN 0.505 nan 8.270 nan 0.000 0.406 77 G N 2.770 111.554 108.800 -0.026 0.000 2.321 77 G HA2 -0.284 3.676 3.960 0.000 0.000 0.287 77 G HA3 -0.284 3.676 3.960 0.000 0.000 0.287 77 G C 0.156 174.987 174.900 -0.115 0.000 1.018 77 G CA 0.383 45.448 45.100 -0.058 0.000 0.855 77 G HN 0.930 nan 8.290 nan 0.000 0.507 78 A N -0.502 122.229 122.820 -0.149 0.000 2.401 78 A HA 0.586 4.906 4.320 0.000 0.000 0.259 78 A C 1.138 178.555 177.584 -0.280 0.000 1.103 78 A CA 0.359 52.212 52.037 -0.307 0.000 0.789 78 A CB 0.469 19.156 19.000 -0.522 0.000 1.035 78 A HN 0.281 nan 8.150 nan 0.000 0.491 79 D N 0.435 120.692 120.400 -0.238 0.000 2.240 79 D HA 0.100 4.740 4.640 0.000 0.000 0.206 79 D C 0.130 176.322 176.300 -0.179 0.000 0.963 79 D CA 1.341 55.255 54.000 -0.144 0.000 0.863 79 D CB 0.702 41.472 40.800 -0.051 0.000 0.973 79 D HN 0.319 nan 8.370 nan 0.000 0.501 80 V N 0.266 119.998 119.914 -0.303 0.000 3.000 80 V HA 0.335 4.455 4.120 0.000 0.000 0.300 80 V C -1.859 173.973 176.094 -0.436 0.000 1.251 80 V CA -0.811 61.335 62.300 -0.258 0.000 0.972 80 V CB 1.921 33.687 31.823 -0.094 0.000 1.065 80 V HN -0.179 nan 8.190 nan 0.000 0.431 81 F N 5.380 125.335 119.950 0.009 0.000 2.425 81 F HA 0.657 5.184 4.527 0.000 0.000 0.331 81 F C 0.390 176.165 175.800 -0.043 0.000 1.085 81 F CA -0.631 57.367 58.000 -0.003 0.000 1.028 81 F CB 1.657 40.659 39.000 0.003 0.000 1.177 81 F HN 0.268 nan 8.300 nan 0.000 0.487 82 I N 4.049 124.696 120.570 0.128 0.000 2.312 82 I HA 0.262 4.432 4.170 0.000 0.000 0.290 82 I C -0.817 175.295 176.117 -0.009 0.000 1.008 82 I CA -0.367 60.927 61.300 -0.011 0.000 1.226 82 I CB 1.284 39.191 38.000 -0.156 0.000 1.371 82 I HN 0.391 nan 8.210 nan 0.000 0.468 83 L N 6.927 128.141 121.223 -0.016 0.000 2.277 83 L HA 0.676 5.016 4.340 0.000 0.000 0.284 83 L C -0.067 176.791 176.870 -0.021 0.000 1.028 83 L CA -0.336 54.458 54.840 -0.077 0.000 0.835 83 L CB 1.001 43.032 42.059 -0.047 0.000 1.215 83 L HN 0.713 nan 8.230 nan 0.000 0.425 84 A N 5.179 127.951 122.820 -0.080 0.000 2.312 84 A HA 0.736 5.056 4.320 0.000 0.000 0.326 84 A C -0.884 176.753 177.584 0.088 0.000 1.172 84 A CA -0.477 51.538 52.037 -0.036 0.000 0.821 84 A CB 0.825 19.767 19.000 -0.095 0.000 1.166 84 A HN 0.675 nan 8.150 nan 0.000 0.493 85 F N 0.636 120.611 119.950 0.042 0.000 2.593 85 F HA 0.780 5.307 4.527 0.000 0.000 0.320 85 F C 0.084 175.952 175.800 0.113 0.000 1.060 85 F CA -0.958 57.099 58.000 0.096 0.000 0.940 85 F CB 1.555 40.639 39.000 0.141 0.000 1.268 85 F HN 0.419 nan 8.300 nan 0.000 0.475 86 S N 1.992 117.780 115.700 0.147 0.000 2.489 86 S HA 0.356 4.826 4.470 0.000 0.000 0.277 86 S C 0.618 175.299 174.600 0.135 0.000 1.230 86 S CA -0.680 57.552 58.200 0.053 0.000 1.053 86 S CB 0.525 63.794 63.200 0.114 0.000 0.955 86 S HN 0.805 nan 8.310 nan 0.000 0.488 87 L N 4.782 126.018 121.223 0.022 0.000 2.456 87 L HA 0.061 4.401 4.340 0.000 0.000 0.224 87 L C 1.412 178.423 176.870 0.235 0.000 1.148 87 L CA 0.797 55.723 54.840 0.144 0.000 0.825 87 L CB -0.416 41.685 42.059 0.070 0.000 0.937 87 L HN 0.815 nan 8.230 nan 0.000 0.450 88 I N -4.973 115.736 120.570 0.231 0.000 3.884 88 I HA 0.215 4.386 4.170 0.000 0.000 0.330 88 I C 0.576 176.861 176.117 0.280 0.000 1.451 88 I CA -0.079 61.416 61.300 0.325 0.000 1.165 88 I CB 0.305 38.484 38.000 0.298 0.000 1.097 88 I HN -0.040 nan 8.210 nan 0.000 0.404 89 S N 1.002 116.861 115.700 0.266 0.000 2.746 89 S HA 0.534 5.005 4.470 0.000 0.000 0.273 89 S C 0.975 175.729 174.600 0.256 0.000 1.172 89 S CA 0.005 58.349 58.200 0.240 0.000 1.116 89 S CB 1.158 64.490 63.200 0.219 0.000 1.057 89 S HN 0.377 nan 8.310 nan 0.000 0.483 90 K N 2.660 123.178 120.400 0.197 0.000 2.209 90 K HA 0.149 4.470 4.320 0.000 0.000 0.204 90 K C 2.163 178.886 176.600 0.204 0.000 1.048 90 K CA 1.772 58.165 56.287 0.176 0.000 0.940 90 K CB -1.089 31.473 32.500 0.103 0.000 0.729 90 K HN 0.968 nan 8.250 nan 0.000 0.451 91 A N 1.692 124.616 122.820 0.173 0.000 1.873 91 A HA -0.117 4.204 4.320 0.000 0.000 0.215 91 A C 2.664 180.351 177.584 0.173 0.000 1.186 91 A CA 2.482 54.608 52.037 0.147 0.000 0.616 91 A CB -0.725 18.348 19.000 0.122 0.000 0.823 91 A HN 0.826 nan 8.150 nan 0.000 0.442 92 S N -1.616 114.222 115.700 0.230 0.000 2.383 92 S HA -0.229 4.241 4.470 0.000 0.000 0.227 92 S C 1.913 176.653 174.600 0.232 0.000 1.026 92 S CA 1.382 59.746 58.200 0.272 0.000 0.981 92 S CB -0.871 62.529 63.200 0.334 0.000 0.818 92 S HN 0.587 nan 8.310 nan 0.000 0.472 93 Y N 2.506 122.850 120.300 0.075 0.000 2.114 93 Y HA -0.154 4.396 4.550 0.000 0.000 0.282 93 Y C 2.318 178.129 175.900 -0.148 0.000 1.165 93 Y CA 2.101 60.079 58.100 -0.203 0.000 1.148 93 Y CB -0.465 37.896 38.460 -0.165 0.000 0.972 93 Y HN 0.346 nan 8.280 nan 0.000 0.504 94 E N -0.679 119.533 120.200 0.019 0.000 2.208 94 E HA -0.167 4.183 4.350 0.000 0.000 0.193 94 E C 1.787 178.335 176.600 -0.087 0.000 0.988 94 E CA 0.811 57.179 56.400 -0.054 0.000 0.828 94 E CB -0.080 29.647 29.700 0.045 0.000 0.763 94 E HN 0.457 nan 8.360 nan 0.000 0.478 95 N N 0.209 118.898 118.700 -0.019 0.000 2.354 95 N HA -0.085 4.655 4.740 0.000 0.000 0.179 95 N C 1.812 177.337 175.510 0.025 0.000 1.021 95 N CA 0.430 53.475 53.050 -0.008 0.000 0.887 95 N CB -0.013 38.516 38.487 0.069 0.000 0.974 95 N HN -0.014 nan 8.380 nan 0.000 0.437 96 V N 1.726 121.670 119.914 0.051 0.000 2.250 96 V HA -0.323 3.797 4.120 0.000 0.000 0.250 96 V C 2.418 178.502 176.094 -0.016 0.000 1.060 96 V CA 2.202 64.552 62.300 0.082 0.000 1.030 96 V CB -1.051 30.674 31.823 -0.162 0.000 0.643 96 V HN 0.321 nan 8.190 nan 0.000 0.445 97 A N -0.037 122.697 122.820 -0.144 0.000 1.841 97 A HA -0.184 4.136 4.320 0.000 0.000 0.214 97 A C 2.449 179.973 177.584 -0.101 0.000 1.195 97 A CA 2.837 54.794 52.037 -0.134 0.000 0.611 97 A CB -0.852 18.041 19.000 -0.179 0.000 0.835 97 A HN 0.540 nan 8.150 nan 0.000 0.443 98 K N -0.400 119.936 120.400 -0.107 0.000 2.155 98 K HA 0.017 4.337 4.320 0.000 0.000 0.203 98 K C 2.056 178.569 176.600 -0.146 0.000 1.052 98 K CA 1.848 58.071 56.287 -0.107 0.000 0.948 98 K CB -0.250 32.196 32.500 -0.090 0.000 0.728 98 K HN 0.491 nan 8.250 nan 0.000 0.448 99 K N -2.208 118.071 120.400 -0.202 0.000 2.412 99 K HA 0.085 4.405 4.320 0.000 0.000 0.201 99 K C 1.849 178.177 176.600 -0.453 0.000 1.275 99 K CA 0.302 56.365 56.287 -0.374 0.000 0.910 99 K CB 0.058 32.239 32.500 -0.533 0.000 1.346 99 K HN 0.500 nan 8.250 nan 0.000 0.490 100 W N 1.283 122.549 121.300 -0.057 0.000 2.441 100 W HA -0.049 4.612 4.660 0.000 0.000 0.302 100 W C 1.950 178.402 176.519 -0.112 0.000 1.191 100 W CA -0.175 57.126 57.345 -0.073 0.000 1.327 100 W CB -0.128 29.296 29.460 -0.060 0.000 1.128 100 W HN 0.012 nan 8.180 nan 0.000 0.522 101 I N 0.830 121.467 120.570 0.113 0.000 2.118 101 I HA -0.227 3.943 4.170 0.000 0.000 0.241 101 I C -0.741 175.365 176.117 -0.019 0.000 1.070 101 I CA 1.519 62.830 61.300 0.019 0.000 1.327 101 I CB -2.019 35.974 38.000 -0.011 0.000 1.034 101 I HN -0.206 nan 8.210 nan 0.000 0.405 102 P HA -0.159 nan 4.420 nan 0.000 0.216 102 P C 1.659 178.936 177.300 -0.038 0.000 1.150 102 P CA 1.250 64.318 63.100 -0.054 0.000 0.837 102 P CB -0.012 31.636 31.700 -0.087 0.000 0.786 103 E N -0.548 119.636 120.200 -0.027 0.000 2.051 103 E HA -0.123 4.227 4.350 0.000 0.000 0.192 103 E C 2.006 178.595 176.600 -0.018 0.000 0.991 103 E CA 1.147 57.576 56.400 0.049 0.000 0.799 103 E CB -0.609 29.146 29.700 0.093 0.000 0.748 103 E HN 0.293 nan 8.360 nan 0.000 0.449 104 L N -0.047 121.096 121.223 -0.133 0.000 2.131 104 L HA -0.065 4.275 4.340 0.000 0.000 0.206 104 L C 2.681 179.479 176.870 -0.119 0.000 1.087 104 L CA 0.656 55.323 54.840 -0.288 0.000 0.767 104 L CB -0.314 41.505 42.059 -0.400 0.000 0.917 104 L HN -0.016 nan 8.230 nan 0.000 0.441 105 R N -1.058 119.407 120.500 -0.059 0.000 2.117 105 R HA -0.214 4.126 4.340 0.000 0.000 0.243 105 R C 2.416 178.692 176.300 -0.039 0.000 1.143 105 R CA 1.519 57.599 56.100 -0.033 0.000 0.968 105 R CB -0.353 29.934 30.300 -0.022 0.000 0.863 105 R HN 0.448 nan 8.270 nan 0.000 0.444 106 H N -0.889 118.091 119.070 -0.150 0.000 2.306 106 H HA -0.073 4.483 4.556 0.000 0.000 0.307 106 H C 1.642 176.821 175.328 -0.248 0.000 1.061 106 H CA 1.702 57.608 56.048 -0.237 0.000 1.359 106 H CB -0.025 29.511 29.762 -0.377 0.000 1.407 106 H HN 0.187 nan 8.280 nan 0.000 0.517 107 Y N 0.246 120.507 120.300 -0.065 0.000 2.263 107 Y HA 0.092 4.642 4.550 0.000 0.000 0.292 107 Y C 1.392 177.249 175.900 -0.071 0.000 1.130 107 Y CA 0.889 58.933 58.100 -0.092 0.000 1.179 107 Y CB 0.420 38.740 38.460 -0.233 0.000 0.998 107 Y HN 0.231 nan 8.280 nan 0.000 0.532 108 A N 0.905 123.768 122.820 0.072 0.000 3.082 108 A HA 0.362 4.682 4.320 0.000 0.000 0.328 108 A C -2.703 174.939 177.584 0.096 0.000 1.089 108 A CA -1.435 50.690 52.037 0.145 0.000 0.802 108 A CB -0.228 18.993 19.000 0.368 0.000 1.138 108 A HN -0.090 nan 8.150 nan 0.000 0.474 109 P HA 0.217 nan 4.420 nan 0.000 0.270 109 P C 1.041 178.364 177.300 0.039 0.000 1.223 109 P CA 1.526 64.630 63.100 0.007 0.000 0.785 109 P CB 0.766 32.445 31.700 -0.035 0.000 0.923 110 G N 0.204 109.026 108.800 0.036 0.000 2.200 110 G HA2 -0.219 3.741 3.960 0.000 0.000 0.267 110 G HA3 -0.219 3.741 3.960 0.000 0.000 0.267 110 G C 0.027 174.964 174.900 0.062 0.000 0.993 110 G CA 0.151 45.274 45.100 0.040 0.000 0.701 110 G HN 0.527 nan 8.290 nan 0.000 0.524 111 V N 2.770 122.751 119.914 0.111 0.000 2.407 111 V HA 0.410 4.530 4.120 0.000 0.000 0.278 111 V C -1.029 175.157 176.094 0.154 0.000 1.037 111 V CA -1.584 60.791 62.300 0.124 0.000 0.900 111 V CB 1.455 33.389 31.823 0.186 0.000 0.983 111 V HN 0.229 nan 8.190 nan 0.000 0.459 112 P HA 0.104 nan 4.420 nan 0.000 0.266 112 P C -0.809 176.577 177.300 0.145 0.000 1.186 112 P CA 0.238 63.390 63.100 0.086 0.000 0.767 112 P CB 0.733 32.458 31.700 0.042 0.000 0.820 113 I N 3.030 123.674 120.570 0.124 0.000 2.410 113 I HA 0.246 4.416 4.170 0.000 0.000 0.286 113 I C 0.424 176.589 176.117 0.080 0.000 1.009 113 I CA -0.770 60.611 61.300 0.136 0.000 1.111 113 I CB 1.249 39.321 38.000 0.120 0.000 1.262 113 I HN 0.161 nan 8.210 nan 0.000 0.443 114 I N 6.706 127.310 120.570 0.056 0.000 2.416 114 I HA 0.169 4.339 4.170 0.000 0.000 0.288 114 I C -0.151 175.996 176.117 0.049 0.000 1.051 114 I CA 0.150 61.464 61.300 0.025 0.000 1.375 114 I CB 0.594 38.566 38.000 -0.046 0.000 1.407 114 I HN 0.421 nan 8.210 nan 0.000 0.516 115 L N 7.779 129.069 121.223 0.112 0.000 2.276 115 L HA 0.595 4.935 4.340 0.000 0.000 0.286 115 L C -1.061 175.964 176.870 0.260 0.000 1.061 115 L CA -0.479 54.484 54.840 0.206 0.000 0.807 115 L CB 1.023 43.240 42.059 0.264 0.000 1.177 115 L HN 0.290 nan 8.230 nan 0.000 0.429 116 V N 3.803 123.831 119.914 0.191 0.000 2.686 116 V HA 0.525 4.645 4.120 0.000 0.000 0.306 116 V C 0.319 176.314 176.094 -0.164 0.000 1.065 116 V CA -0.629 61.682 62.300 0.018 0.000 0.894 116 V CB 1.812 33.557 31.823 -0.131 0.000 1.004 116 V HN 0.863 nan 8.190 nan 0.000 0.424 117 G N 2.119 110.745 108.800 -0.289 0.000 2.343 117 G HA2 0.636 4.596 3.960 0.000 0.000 0.319 117 G HA3 0.636 4.596 3.960 0.000 0.000 0.319 117 G C -0.046 174.613 174.900 -0.402 0.000 1.126 117 G CA -0.157 44.490 45.100 -0.755 0.000 0.889 117 G HN 0.793 nan 8.290 nan 0.000 0.457 118 T N -1.099 113.238 114.554 -0.362 0.000 2.952 118 T HA 0.573 4.923 4.350 0.000 0.000 0.286 118 T C 0.208 174.829 174.700 -0.132 0.000 1.024 118 T CA -0.749 61.235 62.100 -0.193 0.000 1.029 118 T CB 1.504 70.290 68.868 -0.137 0.000 1.094 118 T HN 0.678 nan 8.240 nan 0.000 0.515 119 K N 0.011 120.348 120.400 -0.105 0.000 3.218 119 K HA -0.127 4.194 4.320 0.000 0.000 0.276 119 K C 0.692 177.237 176.600 -0.092 0.000 1.173 119 K CA 0.350 56.578 56.287 -0.100 0.000 0.812 119 K CB -1.622 30.827 32.500 -0.085 0.000 1.275 119 K HN 0.479 nan 8.250 nan 0.000 0.504 120 L N 2.214 123.380 121.223 -0.096 0.000 2.151 120 L HA -0.238 4.102 4.340 0.000 0.000 0.215 120 L C 2.021 178.852 176.870 -0.065 0.000 1.084 120 L CA 2.703 57.499 54.840 -0.074 0.000 0.764 120 L CB -0.357 41.649 42.059 -0.088 0.000 0.891 120 L HN 0.484 nan 8.230 nan 0.000 0.435 121 D N -1.936 118.403 120.400 -0.102 0.000 2.355 121 D HA -0.147 4.493 4.640 0.000 0.000 0.218 121 D C 1.930 178.166 176.300 -0.106 0.000 1.004 121 D CA 0.571 54.508 54.000 -0.106 0.000 0.880 121 D CB -0.172 40.539 40.800 -0.147 0.000 0.911 121 D HN 0.466 nan 8.370 nan 0.000 0.528 122 L N -0.068 121.083 121.223 -0.121 0.000 2.513 122 L HA 0.187 4.527 4.340 0.000 0.000 0.222 122 L C 2.685 179.629 176.870 0.124 0.000 1.096 122 L CA -0.183 54.568 54.840 -0.148 0.000 0.857 122 L CB -0.044 41.764 42.059 -0.418 0.000 1.026 122 L HN -0.088 nan 8.230 nan 0.000 0.469 123 R N 1.399 121.980 120.500 0.135 0.000 2.148 123 R HA -0.108 4.232 4.340 0.000 0.000 0.223 123 R C 0.562 176.975 176.300 0.188 0.000 1.088 123 R CA 1.544 57.782 56.100 0.229 0.000 0.985 123 R CB -0.006 30.373 30.300 0.132 0.000 0.880 123 R HN 0.378 nan 8.270 nan 0.000 0.451 124 D N 0.828 121.303 120.400 0.125 0.000 3.068 124 D HA 0.041 4.681 4.640 0.000 0.000 0.327 124 D C -1.002 175.378 176.300 0.133 0.000 1.361 124 D CA -0.474 53.584 54.000 0.096 0.000 0.877 124 D CB 0.278 41.101 40.800 0.039 0.000 1.088 124 D HN 0.128 nan 8.370 nan 0.000 0.489 125 D N 0.568 121.116 120.400 0.247 0.000 2.500 125 D HA 0.282 4.922 4.640 0.000 0.000 0.219 125 D C 1.867 178.373 176.300 0.344 0.000 1.137 125 D CA 0.138 54.282 54.000 0.242 0.000 0.946 125 D CB 0.741 41.665 40.800 0.206 0.000 1.022 125 D HN 0.334 nan 8.370 nan 0.000 0.518 126 K N 2.818 123.346 120.400 0.214 0.000 2.107 126 K HA -0.252 4.069 4.320 0.000 0.000 0.211 126 K C 1.752 178.497 176.600 0.242 0.000 1.049 126 K CA 1.375 57.778 56.287 0.193 0.000 0.927 126 K CB -0.657 31.902 32.500 0.099 0.000 0.714 126 K HN 0.348 nan 8.250 nan 0.000 0.452 127 Q N -1.069 118.856 119.800 0.207 0.000 2.020 127 Q HA -0.064 4.276 4.340 0.000 0.000 0.202 127 Q C 2.021 178.155 176.000 0.224 0.000 0.982 127 Q CA 1.738 57.649 55.803 0.179 0.000 0.838 127 Q CB -0.608 28.217 28.738 0.144 0.000 0.899 127 Q HN 0.663 nan 8.270 nan 0.000 0.423 128 F N 0.113 120.114 119.950 0.084 0.000 2.184 128 F HA -0.252 4.275 4.527 0.000 0.000 0.301 128 F C 1.655 177.428 175.800 -0.045 0.000 1.076 128 F CA 1.361 59.345 58.000 -0.027 0.000 1.295 128 F CB -0.388 38.491 39.000 -0.202 0.000 1.026 128 F HN 0.052 nan 8.300 nan 0.000 0.494 129 F N -0.868 119.047 119.950 -0.059 0.000 2.317 129 F HA 0.051 4.578 4.527 0.000 0.000 0.293 129 F C 2.622 178.366 175.800 -0.093 0.000 1.085 129 F CA 1.101 59.008 58.000 -0.155 0.000 1.390 129 F CB -1.116 37.860 39.000 -0.039 0.000 1.077 129 F HN -0.054 nan 8.300 nan 0.000 0.517 130 I N -0.314 120.343 120.570 0.145 0.000 2.264 130 I HA -0.269 3.901 4.170 0.000 0.000 0.248 130 I C 1.878 178.001 176.117 0.010 0.000 1.111 130 I CA 2.566 63.907 61.300 0.069 0.000 1.382 130 I CB -1.095 36.945 38.000 0.066 0.000 1.060 130 I HN 0.031 nan 8.210 nan 0.000 0.418 131 D N -1.133 119.268 120.400 0.001 0.000 2.277 131 D HA 0.003 4.643 4.640 0.000 0.000 0.208 131 D C 0.250 176.420 176.300 -0.217 0.000 0.962 131 D CA 1.075 55.053 54.000 -0.037 0.000 0.865 131 D CB -0.232 40.624 40.800 0.093 0.000 0.939 131 D HN 0.839 nan 8.370 nan 0.000 0.510 132 H N -1.199 117.658 119.070 -0.356 0.000 2.379 132 H HA 0.194 4.751 4.556 0.000 0.000 0.229 132 H C -1.691 173.481 175.328 -0.259 0.000 1.423 132 H CA -1.362 54.453 56.048 -0.388 0.000 1.375 132 H CB 1.196 30.496 29.762 -0.769 0.000 1.592 132 H HN -0.061 nan 8.280 nan 0.000 0.507 133 P HA -0.163 nan 4.420 nan 0.000 0.219 133 P C 1.640 178.962 177.300 0.038 0.000 1.144 133 P CA 1.372 64.473 63.100 0.001 0.000 0.806 133 P CB 0.234 31.928 31.700 -0.010 0.000 0.771 134 G N -0.890 107.923 108.800 0.021 0.000 2.712 134 G HA2 0.220 4.181 3.960 0.000 0.000 0.212 134 G HA3 0.220 4.181 3.960 0.000 0.000 0.212 134 G C 0.733 175.685 174.900 0.087 0.000 1.142 134 G CA 0.439 45.568 45.100 0.049 0.000 0.789 134 G HN 0.511 nan 8.290 nan 0.000 0.535 135 A N -0.532 122.338 122.820 0.083 0.000 2.287 135 A HA 0.708 5.028 4.320 0.000 0.000 0.273 135 A C -0.869 176.963 177.584 0.414 0.000 1.091 135 A CA -0.268 51.874 52.037 0.175 0.000 0.817 135 A CB 1.461 20.451 19.000 -0.016 0.000 1.069 135 A HN 0.385 nan 8.150 nan 0.000 0.492 136 V N 2.349 122.532 119.914 0.449 0.000 2.655 136 V HA 0.399 4.520 4.120 0.000 0.000 0.301 136 V C -2.569 173.656 176.094 0.218 0.000 1.082 136 V CA -1.177 61.278 62.300 0.257 0.000 0.899 136 V CB 2.196 34.085 31.823 0.109 0.000 1.014 136 V HN 0.866 nan 8.190 nan 0.000 0.429 137 P HA 0.335 nan 4.420 nan 0.000 0.280 137 P C -0.831 176.474 177.300 0.009 0.000 1.244 137 P CA -0.228 62.895 63.100 0.038 0.000 0.784 137 P CB 0.935 32.503 31.700 -0.220 0.000 0.913 138 I N 3.145 123.761 120.570 0.077 0.000 2.371 138 I HA 0.151 4.321 4.170 0.000 0.000 0.290 138 I C 1.410 177.552 176.117 0.042 0.000 1.028 138 I CA -0.067 61.235 61.300 0.004 0.000 1.345 138 I CB 0.619 38.692 38.000 0.122 0.000 1.407 138 I HN 0.372 nan 8.210 nan 0.000 0.501 139 T N 1.175 115.719 114.554 -0.018 0.000 2.909 139 T HA 0.209 4.559 4.350 0.000 0.000 0.289 139 T C 1.277 176.034 174.700 0.095 0.000 1.005 139 T CA -0.506 61.609 62.100 0.026 0.000 1.084 139 T CB 1.025 69.887 68.868 -0.011 0.000 0.975 139 T HN 0.648 nan 8.240 nan 0.000 0.509 140 T N 2.518 117.154 114.554 0.138 0.000 2.778 140 T HA -0.163 4.187 4.350 0.000 0.000 0.269 140 T C 1.785 176.611 174.700 0.210 0.000 1.050 140 T CA 1.651 63.895 62.100 0.241 0.000 1.137 140 T CB -0.487 68.478 68.868 0.161 0.000 0.860 140 T HN 0.639 nan 8.240 nan 0.000 0.468 141 N N 1.450 120.210 118.700 0.100 0.000 2.106 141 N HA -0.062 4.678 4.740 0.000 0.000 0.188 141 N C 2.048 177.576 175.510 0.030 0.000 1.029 141 N CA 1.054 54.140 53.050 0.060 0.000 0.848 141 N CB -0.370 38.133 38.487 0.027 0.000 1.007 141 N HN 0.568 nan 8.380 nan 0.000 0.423 142 Q N -0.416 119.381 119.800 -0.005 0.000 2.226 142 Q HA 0.006 4.347 4.340 0.000 0.000 0.204 142 Q C 2.060 178.062 176.000 0.003 0.000 0.975 142 Q CA 1.248 57.021 55.803 -0.051 0.000 0.866 142 Q CB -0.239 28.344 28.738 -0.258 0.000 0.915 142 Q HN 0.420 nan 8.270 nan 0.000 0.440 143 G N 1.030 109.804 108.800 -0.042 0.000 2.414 143 G HA2 -0.289 3.671 3.960 0.000 0.000 0.215 143 G HA3 -0.289 3.671 3.960 0.000 0.000 0.215 143 G C 1.251 175.775 174.900 -0.627 0.000 1.188 143 G CA 0.774 45.570 45.100 -0.506 0.000 0.783 143 G HN 0.217 nan 8.290 nan 0.000 0.537 144 E N 0.501 120.575 120.200 -0.211 0.000 2.070 144 E HA -0.164 4.186 4.350 0.000 0.000 0.197 144 E C 2.293 178.858 176.600 -0.058 0.000 1.004 144 E CA 1.650 58.035 56.400 -0.024 0.000 0.805 144 E CB -0.286 29.468 29.700 0.091 0.000 0.744 144 E HN 0.647 nan 8.360 nan 0.000 0.451 145 E N -0.168 120.009 120.200 -0.037 0.000 2.058 145 E HA -0.208 4.142 4.350 0.000 0.000 0.194 145 E C 2.171 178.745 176.600 -0.045 0.000 0.997 145 E CA 1.196 57.586 56.400 -0.017 0.000 0.801 145 E CB -0.309 29.399 29.700 0.013 0.000 0.746 145 E HN 0.319 nan 8.360 nan 0.000 0.450 146 L N 1.026 122.205 121.223 -0.074 0.000 2.017 146 L HA -0.210 4.130 4.340 0.000 0.000 0.208 146 L C 2.733 179.506 176.870 -0.163 0.000 1.073 146 L CA 1.727 56.465 54.840 -0.170 0.000 0.745 146 L CB -0.608 41.264 42.059 -0.311 0.000 0.894 146 L HN 0.254 nan 8.230 nan 0.000 0.432 147 K N 0.871 121.172 120.400 -0.166 0.000 2.001 147 K HA -0.243 4.077 4.320 0.000 0.000 0.214 147 K C 1.924 178.504 176.600 -0.033 0.000 1.050 147 K CA 1.810 58.052 56.287 -0.076 0.000 0.934 147 K CB -0.186 32.304 32.500 -0.017 0.000 0.718 147 K HN 0.379 nan 8.250 nan 0.000 0.443 148 K N 1.074 121.459 120.400 -0.026 0.000 2.044 148 K HA -0.182 4.139 4.320 0.000 0.000 0.210 148 K C 2.287 178.871 176.600 -0.027 0.000 1.049 148 K CA 1.328 57.607 56.287 -0.014 0.000 0.927 148 K CB -0.576 31.919 32.500 -0.008 0.000 0.713 148 K HN 0.256 nan 8.250 nan 0.000 0.443 149 L N 1.927 123.122 121.223 -0.046 0.000 2.013 149 L HA -0.160 4.180 4.340 0.000 0.000 0.212 149 L C 2.316 179.153 176.870 -0.055 0.000 1.073 149 L CA 1.784 56.591 54.840 -0.055 0.000 0.753 149 L CB -0.340 41.672 42.059 -0.078 0.000 0.890 149 L HN 0.232 nan 8.230 nan 0.000 0.432 150 I N -3.157 117.374 120.570 -0.064 0.000 3.564 150 I HA 0.241 4.411 4.170 0.000 0.000 0.294 150 I C 1.303 177.407 176.117 -0.021 0.000 1.289 150 I CA 0.633 61.904 61.300 -0.048 0.000 1.325 150 I CB -0.541 37.425 38.000 -0.056 0.000 1.039 150 I HN 0.319 nan 8.210 nan 0.000 0.474 151 G N 1.791 110.581 108.800 -0.016 0.000 2.179 151 G HA2 -0.335 3.625 3.960 0.000 0.000 0.257 151 G HA3 -0.335 3.625 3.960 0.000 0.000 0.257 151 G C 0.354 175.262 174.900 0.013 0.000 1.010 151 G CA 0.542 45.641 45.100 -0.001 0.000 0.736 151 G HN 0.805 nan 8.290 nan 0.000 0.513 152 S N -0.102 115.609 115.700 0.018 0.000 2.580 152 S HA 0.588 5.058 4.470 0.000 0.000 0.274 152 S C -0.110 174.516 174.600 0.043 0.000 1.329 152 S CA -0.426 57.796 58.200 0.037 0.000 1.036 152 S CB 1.566 64.795 63.200 0.049 0.000 0.919 152 S HN 0.009 nan 8.310 nan 0.000 0.515 153 P HA 0.156 nan 4.420 nan 0.000 0.217 153 P C 0.065 177.397 177.300 0.053 0.000 1.151 153 P CA 0.764 63.889 63.100 0.041 0.000 0.828 153 P CB -0.178 31.543 31.700 0.034 0.000 0.788 154 I N -5.945 114.666 120.570 0.068 0.000 2.775 154 I HA 0.530 4.700 4.170 0.000 0.000 0.295 154 I C -1.742 174.463 176.117 0.146 0.000 1.287 154 I CA -1.572 59.778 61.300 0.085 0.000 1.029 154 I CB 1.957 39.980 38.000 0.039 0.000 1.282 154 I HN -0.296 nan 8.210 nan 0.000 0.426 155 Y N 7.034 127.348 120.300 0.022 0.000 2.334 155 Y HA 0.805 5.355 4.550 0.000 0.000 0.336 155 Y C -1.472 174.437 175.900 0.015 0.000 0.960 155 Y CA -1.391 56.733 58.100 0.039 0.000 1.164 155 Y CB 1.149 39.656 38.460 0.078 0.000 1.155 155 Y HN 0.632 nan 8.280 nan 0.000 0.478 156 I N 5.915 126.262 120.570 -0.373 0.000 2.474 156 I HA 0.347 4.517 4.170 0.000 0.000 0.294 156 I C -0.661 175.108 176.117 -0.581 0.000 1.005 156 I CA -0.823 60.206 61.300 -0.452 0.000 1.113 156 I CB 2.005 39.859 38.000 -0.243 0.000 1.289 156 I HN 0.563 nan 8.210 nan 0.000 0.436 157 E N 4.875 124.766 120.200 -0.516 0.000 2.204 157 E HA 0.573 4.924 4.350 0.000 0.000 0.276 157 E C -1.025 175.440 176.600 -0.226 0.000 0.974 157 E CA -0.618 55.569 56.400 -0.354 0.000 0.815 157 E CB 2.102 31.642 29.700 -0.267 0.000 1.119 157 E HN 0.722 nan 8.360 nan 0.000 0.393 158 C N -0.058 119.131 119.300 -0.185 0.000 3.332 158 C HA 0.850 5.310 4.460 0.000 0.000 0.329 158 C C -0.843 174.074 174.990 -0.123 0.000 1.434 158 C CA -0.815 58.120 59.018 -0.139 0.000 1.314 158 C CB 1.454 29.114 27.740 -0.134 0.000 1.664 158 C HN 0.623 nan 8.230 nan 0.000 0.457 159 S N -0.030 115.606 115.700 -0.106 0.000 2.649 159 S HA 0.534 5.004 4.470 0.000 0.000 0.274 159 S C 0.492 175.019 174.600 -0.120 0.000 1.176 159 S CA 0.257 58.385 58.200 -0.120 0.000 0.988 159 S CB 1.353 64.469 63.200 -0.141 0.000 1.071 159 S HN 1.485 nan 8.310 nan 0.000 0.478 160 S N 3.807 119.446 115.700 -0.102 0.000 2.481 160 S HA 0.035 4.506 4.470 0.000 0.000 0.231 160 S C 2.216 176.621 174.600 -0.325 0.000 0.996 160 S CA 0.852 59.004 58.200 -0.080 0.000 0.942 160 S CB -0.565 62.692 63.200 0.096 0.000 0.768 160 S HN 0.920 nan 8.310 nan 0.000 0.520 161 K N 2.007 122.058 120.400 -0.583 0.000 2.057 161 K HA -0.062 4.258 4.320 0.000 0.000 0.206 161 K C 2.300 178.647 176.600 -0.421 0.000 1.050 161 K CA 1.891 57.664 56.287 -0.857 0.000 0.935 161 K CB -1.820 30.216 32.500 -0.774 0.000 0.715 161 K HN 0.718 nan 8.250 nan 0.000 0.439 162 T N -3.481 110.913 114.554 -0.266 0.000 3.037 162 T HA 0.146 4.496 4.350 0.000 0.000 0.251 162 T C 1.109 175.741 174.700 -0.114 0.000 1.079 162 T CA 0.751 62.752 62.100 -0.165 0.000 1.067 162 T CB 0.235 69.025 68.868 -0.129 0.000 0.948 162 T HN 0.554 nan 8.240 nan 0.000 0.496 163 Q N -0.231 119.503 119.800 -0.109 0.000 2.385 163 Q HA -0.202 4.138 4.340 0.000 0.000 0.215 163 Q C 0.088 176.068 176.000 -0.033 0.000 0.671 163 Q CA 0.616 56.390 55.803 -0.049 0.000 1.335 163 Q CB -1.423 27.298 28.738 -0.029 0.000 1.425 163 Q HN 0.773 nan 8.270 nan 0.000 0.781 164 Q N 0.414 120.179 119.800 -0.058 0.000 2.244 164 Q HA -0.022 4.318 4.340 0.000 0.000 0.278 164 Q C 0.135 176.104 176.000 -0.052 0.000 1.093 164 Q CA 0.777 56.548 55.803 -0.053 0.000 0.916 164 Q CB 0.307 29.005 28.738 -0.067 0.000 1.159 164 Q HN 0.302 nan 8.270 nan 0.000 0.384 165 N N 1.664 120.342 118.700 -0.037 0.000 2.936 165 N HA -0.222 4.518 4.740 0.000 0.000 0.236 165 N C 0.485 175.978 175.510 -0.028 0.000 0.930 165 N CA 0.981 54.004 53.050 -0.046 0.000 0.966 165 N CB -1.502 36.931 38.487 -0.091 0.000 1.090 165 N HN 0.396 nan 8.380 nan 0.000 0.592 166 V N 0.970 120.895 119.914 0.018 0.000 2.237 166 V HA -0.240 3.880 4.120 0.000 0.000 0.245 166 V C 2.494 178.694 176.094 0.176 0.000 1.046 166 V CA 2.382 64.732 62.300 0.084 0.000 1.007 166 V CB -0.397 31.507 31.823 0.135 0.000 0.638 166 V HN 0.437 nan 8.190 nan 0.000 0.445 167 K N 0.360 120.899 120.400 0.232 0.000 2.113 167 K HA -0.258 4.062 4.320 0.000 0.000 0.208 167 K C 2.163 178.857 176.600 0.158 0.000 1.047 167 K CA 1.733 58.200 56.287 0.300 0.000 0.928 167 K CB -0.432 32.213 32.500 0.242 0.000 0.716 167 K HN 0.416 nan 8.250 nan 0.000 0.446 168 A N 0.824 123.680 122.820 0.061 0.000 1.884 168 A HA -0.203 4.117 4.320 0.000 0.000 0.219 168 A C 2.265 179.811 177.584 -0.062 0.000 1.197 168 A CA 2.204 54.238 52.037 -0.005 0.000 0.637 168 A CB -0.997 17.980 19.000 -0.039 0.000 0.827 168 A HN 0.197 nan 8.150 nan 0.000 0.450 169 V N -1.206 118.617 119.914 -0.151 0.000 2.219 169 V HA -0.310 3.810 4.120 0.000 0.000 0.248 169 V C 2.356 178.210 176.094 -0.400 0.000 1.053 169 V CA 2.467 64.569 62.300 -0.329 0.000 1.009 169 V CB -1.142 30.359 31.823 -0.537 0.000 0.636 169 V HN 0.586 nan 8.190 nan 0.000 0.445 170 F N 0.351 120.133 119.950 -0.281 0.000 2.216 170 F HA -0.164 4.363 4.527 0.000 0.000 0.300 170 F C 2.305 178.026 175.800 -0.132 0.000 1.085 170 F CA 1.651 59.459 58.000 -0.319 0.000 1.326 170 F CB -0.640 37.892 39.000 -0.780 0.000 1.027 170 F HN 0.193 nan 8.300 nan 0.000 0.497 171 D N 0.362 120.821 120.400 0.099 0.000 2.104 171 D HA -0.193 4.447 4.640 0.000 0.000 0.194 171 D C 2.350 178.666 176.300 0.027 0.000 0.994 171 D CA 1.560 55.606 54.000 0.078 0.000 0.830 171 D CB -0.637 40.203 40.800 0.067 0.000 0.959 171 D HN 0.248 nan 8.370 nan 0.000 0.452 172 A N 0.749 123.556 122.820 -0.021 0.000 1.930 172 A HA 0.005 4.325 4.320 0.000 0.000 0.217 172 A C 2.283 179.848 177.584 -0.032 0.000 1.175 172 A CA 2.059 54.077 52.037 -0.032 0.000 0.627 172 A CB -0.627 18.338 19.000 -0.058 0.000 0.815 172 A HN 0.234 nan 8.150 nan 0.000 0.443 173 A N 0.022 122.805 122.820 -0.061 0.000 1.877 173 A HA -0.071 4.249 4.320 0.000 0.000 0.216 173 A C 2.121 179.712 177.584 0.011 0.000 1.186 173 A CA 1.509 53.521 52.037 -0.041 0.000 0.620 173 A CB -0.573 18.384 19.000 -0.072 0.000 0.822 173 A HN 0.482 nan 8.150 nan 0.000 0.443 174 I N 0.000 120.596 120.570 0.043 0.000 2.179 174 I HA -0.259 3.911 4.170 0.000 0.000 0.242 174 I C 3.122 179.263 176.117 0.039 0.000 1.088 174 I CA 1.771 63.106 61.300 0.059 0.000 1.357 174 I CB -0.409 37.643 38.000 0.086 0.000 1.051 174 I HN 0.422 nan 8.210 nan 0.000 0.409 175 K N 0.226 120.645 120.400 0.031 0.000 2.074 175 K HA -0.200 4.121 4.320 0.000 0.000 0.209 175 K C 2.172 178.785 176.600 0.021 0.000 1.048 175 K CA 2.190 58.492 56.287 0.025 0.000 0.926 175 K CB -1.615 30.896 32.500 0.019 0.000 0.713 175 K HN 0.276 nan 8.250 nan 0.000 0.444 176 V N 0.348 120.272 119.914 0.017 0.000 2.871 176 V HA -0.070 4.050 4.120 0.000 0.000 0.256 176 V C 2.159 178.263 176.094 0.016 0.000 1.082 176 V CA 1.276 63.586 62.300 0.016 0.000 1.105 176 V CB 0.263 32.094 31.823 0.013 0.000 0.713 176 V HN 0.394 nan 8.190 nan 0.000 0.473 177 V N -0.040 119.885 119.914 0.017 0.000 2.719 177 V HA -0.036 4.084 4.120 0.000 0.000 0.252 177 V C 1.977 178.086 176.094 0.025 0.000 1.065 177 V CA 1.384 63.695 62.300 0.018 0.000 1.086 177 V CB -0.218 31.618 31.823 0.022 0.000 0.700 177 V HN 0.452 nan 8.190 nan 0.000 0.467 178 L N -0.816 120.423 121.223 0.027 0.000 2.592 178 L HA 0.239 4.579 4.340 0.000 0.000 0.227 178 L C 0.710 177.594 176.870 0.023 0.000 1.127 178 L CA 0.495 55.352 54.840 0.028 0.000 0.884 178 L CB 0.068 42.145 42.059 0.029 0.000 1.065 178 L HN 0.402 nan 8.230 nan 0.000 0.457 179 Q N 0.000 119.812 119.800 0.021 0.000 2.315 179 Q HA 0.000 4.340 4.340 0.000 0.000 0.214 179 Q CA 0.000 55.814 55.803 0.019 0.000 1.022 179 Q CB 0.000 28.749 28.738 0.018 0.000 1.108 179 Q HN 0.000 nan 8.270 nan 0.000 0.481