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 1mm7_1_C DATA FIRST_RESID 4 DATA SEQUENCE KTVVVTTILE SPYVMMKKNH EMLEGNERYE GYCVDLAAEI AKHCGFKYKL DATA SEQUENCE TIVGDGKYGA RDADTKIWNG MVGELVYGKA DIAIAPLTIT LVREEVIDFS DATA SEQUENCE KPFMSLGISI MIKKGTPIES AEDLSKQTEI AYGTLDSGST KEFFRRSKIA DATA SEQUENCE VFDKMWTYMR SAEPSVFVRT TAEGVARVRK SKGKYAYLLE STMNEYIEQR DATA SEQUENCE KPcDTMKVGG NLDSKGYGIA TPKGSSLGNA VNLAVLKLNE QGLLDKLKNK DATA SEQUENCE WWYDKGEc 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 K HA 0.000 nan 4.320 nan 0.000 0.191 4 K C 0.000 176.611 176.600 0.018 0.000 0.988 4 K CA 0.000 56.294 56.287 0.012 0.000 0.838 4 K CB 0.000 32.497 32.500 -0.005 0.000 1.064 5 T N 1.989 116.553 114.554 0.017 0.000 2.799 5 T HA 0.401 4.751 4.350 0.000 0.000 0.296 5 T C 0.273 174.970 174.700 -0.005 0.000 0.947 5 T CA -0.238 61.880 62.100 0.031 0.000 1.141 5 T CB 0.473 69.355 68.868 0.023 0.000 0.891 5 T HN 0.542 nan 8.240 nan 0.000 0.533 6 V N 5.298 125.201 119.914 -0.018 0.000 2.470 6 V HA 0.099 4.219 4.120 0.000 0.000 0.276 6 V C 0.506 176.582 176.094 -0.030 0.000 1.040 6 V CA -0.476 61.743 62.300 -0.136 0.000 1.008 6 V CB 0.942 32.470 31.823 -0.492 0.000 0.990 6 V HN 0.639 nan 8.190 nan 0.000 0.477 7 V N 6.817 126.698 119.914 -0.055 0.000 2.389 7 V HA 0.192 4.313 4.120 0.000 0.000 0.264 7 V C 0.178 176.252 176.094 -0.034 0.000 1.049 7 V CA -0.238 62.051 62.300 -0.019 0.000 0.932 7 V CB 1.348 33.154 31.823 -0.027 0.000 1.011 7 V HN 0.620 nan 8.190 nan 0.000 0.475 8 V N 4.628 124.550 119.914 0.014 0.000 2.383 8 V HA 0.321 4.441 4.120 0.000 0.000 0.275 8 V C 0.519 176.591 176.094 -0.037 0.000 1.036 8 V CA -0.159 62.134 62.300 -0.012 0.000 0.889 8 V CB 1.674 33.525 31.823 0.046 0.000 0.985 8 V HN 0.897 nan 8.190 nan 0.000 0.459 9 T N 3.925 118.440 114.554 -0.066 0.000 2.837 9 T HA 0.605 4.955 4.350 0.000 0.000 0.285 9 T C -0.222 174.414 174.700 -0.106 0.000 0.984 9 T CA 0.062 62.112 62.100 -0.082 0.000 1.049 9 T CB 1.281 70.102 68.868 -0.078 0.000 0.947 9 T HN 0.916 nan 8.240 nan 0.000 0.472 10 T N 3.469 117.939 114.554 -0.140 0.000 2.671 10 T HA 0.684 5.034 4.350 0.000 0.000 0.300 10 T C -1.748 172.823 174.700 -0.215 0.000 1.238 10 T CA -0.662 61.335 62.100 -0.171 0.000 1.020 10 T CB 1.169 69.932 68.868 -0.174 0.000 1.503 10 T HN 0.681 nan 8.240 nan 0.000 0.497 11 I N 1.473 121.899 120.570 -0.240 0.000 2.686 11 I HA 0.523 4.693 4.170 0.000 0.000 0.295 11 I C -1.102 174.901 176.117 -0.191 0.000 1.114 11 I CA -1.231 59.913 61.300 -0.260 0.000 1.038 11 I CB 1.694 39.432 38.000 -0.437 0.000 1.238 11 I HN 0.575 nan 8.210 nan 0.000 0.420 12 L N 6.343 127.477 121.223 -0.148 0.000 2.536 12 L HA 0.254 4.595 4.340 0.000 0.000 0.282 12 L C -0.592 176.260 176.870 -0.029 0.000 1.147 12 L CA 0.427 55.217 54.840 -0.083 0.000 0.936 12 L CB -0.245 41.784 42.059 -0.051 0.000 1.279 12 L HN 0.481 nan 8.230 nan 0.000 0.461 13 E N 1.991 122.197 120.200 0.009 0.000 2.287 13 E HA 0.302 4.653 4.350 0.000 0.000 0.274 13 E C -1.099 175.573 176.600 0.119 0.000 0.896 13 E CA -0.385 56.080 56.400 0.108 0.000 0.788 13 E CB 1.546 31.335 29.700 0.149 0.000 1.244 13 E HN 0.324 nan 8.360 nan 0.000 0.408 14 S N 5.524 121.236 115.700 0.019 0.000 2.565 14 S HA 0.317 4.788 4.470 0.000 0.000 0.276 14 S C -1.941 172.240 174.600 -0.699 0.000 1.326 14 S CA -0.903 57.141 58.200 -0.261 0.000 1.045 14 S CB 1.028 64.168 63.200 -0.100 0.000 0.918 14 S HN 0.506 nan 8.310 nan 0.000 0.505 15 P HA 0.221 nan 4.420 nan 0.000 0.262 15 P C -0.229 176.560 177.300 -0.852 0.000 1.651 15 P CA -0.123 62.314 63.100 -1.106 0.000 1.119 15 P CB -0.091 30.757 31.700 -1.420 0.000 1.552 16 Y N -0.121 119.939 120.300 -0.400 0.000 2.176 16 Y HA 0.038 4.588 4.550 0.000 0.000 0.291 16 Y C 1.397 177.130 175.900 -0.279 0.000 1.122 16 Y CA 0.917 58.884 58.100 -0.222 0.000 1.128 16 Y CB -0.173 38.243 38.460 -0.073 0.000 1.005 16 Y HN -0.248 nan 8.280 nan 0.000 0.509 17 V N 1.601 121.475 119.914 -0.066 0.000 2.567 17 V HA 0.350 4.471 4.120 0.000 0.000 0.298 17 V C -0.718 175.324 176.094 -0.086 0.000 1.047 17 V CA -0.833 61.393 62.300 -0.124 0.000 0.880 17 V CB 1.518 33.245 31.823 -0.160 0.000 1.009 17 V HN 0.121 nan 8.190 nan 0.000 0.429 18 M N 4.482 124.051 119.600 -0.052 0.000 2.550 18 M HA 0.619 5.099 4.480 0.000 0.000 0.292 18 M C -0.726 175.639 176.300 0.109 0.000 1.221 18 M CA -0.594 54.715 55.300 0.016 0.000 0.873 18 M CB 2.735 35.329 32.600 -0.010 0.000 1.727 18 M HN 0.383 nan 8.290 nan 0.000 0.459 19 M N 2.126 121.771 119.600 0.075 0.000 2.200 19 M HA 0.260 4.740 4.480 0.000 0.000 0.355 19 M C 0.009 176.343 176.300 0.056 0.000 1.283 19 M CA 0.060 55.348 55.300 -0.019 0.000 1.124 19 M CB 0.552 32.951 32.600 -0.334 0.000 1.625 19 M HN 0.545 nan 8.290 nan 0.000 0.463 20 K N 1.859 122.312 120.400 0.088 0.000 2.286 20 K HA 0.043 4.363 4.320 0.000 0.000 0.256 20 K C 1.406 178.142 176.600 0.226 0.000 0.999 20 K CA 0.232 56.606 56.287 0.146 0.000 0.908 20 K CB 0.340 32.905 32.500 0.109 0.000 0.981 20 K HN 0.707 nan 8.250 nan 0.000 0.500 21 K N 1.476 121.966 120.400 0.150 0.000 2.009 21 K HA -0.206 4.114 4.320 0.000 0.000 0.210 21 K C 1.393 178.008 176.600 0.026 0.000 1.049 21 K CA 2.418 58.771 56.287 0.110 0.000 0.929 21 K CB -0.919 nan 32.500 nan 0.000 0.714 21 K HN 0.800 nan 8.250 nan 0.000 0.440 22 N N 0.572 119.272 118.700 -0.000 0.000 2.327 22 N HA -0.065 4.675 4.740 0.000 0.000 0.231 22 N C 1.302 176.747 175.510 -0.107 0.000 1.130 22 N CA 0.498 53.499 53.050 -0.082 0.000 0.845 22 N CB -0.488 37.976 38.487 -0.039 0.000 1.073 22 N HN 0.701 nan 8.380 nan 0.000 0.496 23 H N -1.933 117.117 119.070 -0.034 0.000 2.460 23 H HA -0.154 4.403 4.556 0.000 0.000 0.297 23 H C 1.481 176.769 175.328 -0.068 0.000 1.103 23 H CA 1.674 57.679 56.048 -0.072 0.000 1.292 23 H CB -0.534 29.170 29.762 -0.098 0.000 1.376 23 H HN 0.529 nan 8.280 nan 0.000 0.531 24 E N 1.613 121.611 120.200 -0.336 0.000 2.118 24 E HA -0.079 4.271 4.350 0.000 0.000 0.195 24 E C 2.389 178.947 176.600 -0.071 0.000 0.992 24 E CA 2.340 58.645 56.400 -0.158 0.000 0.804 24 E CB -0.994 28.580 29.700 -0.210 0.000 0.741 24 E HN 0.782 nan 8.360 nan 0.000 0.458 25 M N -0.021 119.535 119.600 -0.073 0.000 2.493 25 M HA 0.635 5.116 4.480 0.000 0.000 0.244 25 M C 0.802 177.083 176.300 -0.032 0.000 1.182 25 M CA 0.205 55.479 55.300 -0.044 0.000 0.981 25 M CB -0.736 nan 32.600 nan 0.000 1.551 25 M HN 0.280 nan 8.290 nan 0.000 0.476 26 L N 0.187 121.393 121.223 -0.030 0.000 2.313 26 L HA 0.932 5.273 4.340 0.000 0.000 0.268 26 L C 0.389 177.233 176.870 -0.043 0.000 1.010 26 L CA -0.765 54.056 54.840 -0.032 0.000 0.814 26 L CB 1.796 43.835 42.059 -0.034 0.000 1.304 26 L HN 0.463 nan 8.230 nan 0.000 0.441 27 E N 0.109 120.281 120.200 -0.047 0.000 2.343 27 E HA 0.662 5.013 4.350 0.000 0.000 0.270 27 E C 0.221 176.790 176.600 -0.053 0.000 0.895 27 E CA -0.324 56.048 56.400 -0.047 0.000 0.767 27 E CB 1.524 31.207 29.700 -0.029 0.000 1.248 27 E HN 1.059 nan 8.360 nan 0.000 0.440 28 G N 1.343 110.120 108.800 -0.039 0.000 2.614 28 G HA2 -0.374 3.586 3.960 0.000 0.000 0.303 28 G HA3 -0.374 3.586 3.960 0.000 0.000 0.303 28 G C 0.987 175.891 174.900 0.007 0.000 1.270 28 G CA 0.780 45.874 45.100 -0.010 0.000 0.988 28 G HN 0.927 nan 8.290 nan 0.000 0.551 29 N N 1.112 119.828 118.700 0.028 0.000 2.272 29 N HA -0.017 4.723 4.740 0.000 0.000 0.185 29 N C 2.148 177.702 175.510 0.073 0.000 1.014 29 N CA 1.492 54.606 53.050 0.106 0.000 0.870 29 N CB -0.404 38.084 38.487 0.003 0.000 0.975 29 N HN 0.586 nan 8.380 nan 0.000 0.433 30 E N 0.332 120.526 120.200 -0.009 0.000 2.338 30 E HA -0.027 4.324 4.350 0.000 0.000 0.197 30 E C 1.861 178.414 176.600 -0.079 0.000 1.007 30 E CA 0.372 56.761 56.400 -0.018 0.000 0.849 30 E CB -0.234 29.455 29.700 -0.019 0.000 0.774 30 E HN 0.503 nan 8.360 nan 0.000 0.506 31 R N -0.980 119.375 120.500 -0.243 0.000 2.235 31 R HA 0.017 4.358 4.340 0.000 0.000 0.213 31 R C 0.023 176.019 176.300 -0.507 0.000 1.059 31 R CA 0.673 56.512 56.100 -0.435 0.000 0.997 31 R CB 0.041 29.890 30.300 -0.753 0.000 0.884 31 R HN 0.348 nan 8.270 nan 0.000 0.462 32 Y N 0.244 120.557 120.300 0.021 0.000 2.549 32 Y HA 0.332 4.882 4.550 0.000 0.000 0.339 32 Y C 0.075 175.980 175.900 0.009 0.000 1.053 32 Y CA -1.518 56.581 58.100 -0.002 0.000 1.105 32 Y CB 1.334 39.782 38.460 -0.021 0.000 1.258 32 Y HN -0.017 nan 8.280 nan 0.000 0.478 33 E N -0.018 120.267 120.200 0.143 0.000 2.413 33 E HA 0.821 5.171 4.350 0.000 0.000 0.277 33 E C -0.754 175.656 176.600 -0.316 0.000 0.958 33 E CA -1.201 55.218 56.400 0.032 0.000 0.779 33 E CB 2.604 32.418 29.700 0.190 0.000 1.278 33 E HN 0.931 nan 8.360 nan 0.000 0.456 34 G N 0.096 108.394 108.800 -0.837 0.000 2.369 34 G HA2 -0.114 3.846 3.960 0.000 0.000 0.307 34 G HA3 -0.114 3.846 3.960 0.000 0.000 0.307 34 G C -0.618 173.466 174.900 -1.361 0.000 1.327 34 G CA -0.316 43.811 45.100 -1.621 0.000 0.963 34 G HN 0.618 nan 8.290 nan 0.000 0.590 35 Y N -0.025 119.449 120.300 -1.376 0.000 2.097 35 Y HA -0.154 4.396 4.550 0.000 0.000 0.282 35 Y C 2.999 178.801 175.900 -0.165 0.000 1.152 35 Y CA 3.190 60.985 58.100 -0.508 0.000 1.136 35 Y CB -0.432 38.000 38.460 -0.046 0.000 0.975 35 Y HN 0.549 nan 8.280 nan 0.000 0.498 36 C N -0.992 118.361 119.300 0.088 0.000 2.448 36 C HA -0.059 4.401 4.460 0.000 0.000 0.280 36 C C 2.751 177.674 174.990 -0.111 0.000 1.398 36 C CA 0.734 59.757 59.018 0.009 0.000 1.774 36 C CB -1.154 26.641 27.740 0.092 0.000 1.888 36 C HN 0.507 nan 8.230 nan 0.000 0.519 37 V N 1.241 121.082 119.914 -0.121 0.000 2.307 37 V HA -0.173 3.947 4.120 0.000 0.000 0.245 37 V C 2.115 178.194 176.094 -0.025 0.000 1.045 37 V CA 2.131 64.406 62.300 -0.042 0.000 1.024 37 V CB -0.598 31.217 31.823 -0.013 0.000 0.651 37 V HN 0.450 nan 8.190 nan 0.000 0.449 38 D N -0.071 120.296 120.400 -0.056 0.000 2.117 38 D HA -0.126 4.514 4.640 0.000 0.000 0.198 38 D C 1.969 178.198 176.300 -0.120 0.000 0.982 38 D CA 1.005 54.996 54.000 -0.016 0.000 0.828 38 D CB -0.310 40.534 40.800 0.075 0.000 0.967 38 D HN 0.316 nan 8.370 nan 0.000 0.464 39 L N 1.149 122.222 121.223 -0.251 0.000 2.042 39 L HA -0.111 4.229 4.340 0.000 0.000 0.210 39 L C 2.133 178.858 176.870 -0.242 0.000 1.076 39 L CA 1.825 56.484 54.840 -0.302 0.000 0.749 39 L CB -0.858 40.937 42.059 -0.441 0.000 0.893 39 L HN -0.020 nan 8.230 nan 0.000 0.432 40 A N -0.484 122.199 122.820 -0.229 0.000 1.908 40 A HA -0.162 4.158 4.320 0.000 0.000 0.218 40 A C 2.466 179.807 177.584 -0.404 0.000 1.181 40 A CA 2.077 53.921 52.037 -0.321 0.000 0.627 40 A CB -1.244 17.581 19.000 -0.291 0.000 0.818 40 A HN 0.600 nan 8.150 nan 0.000 0.445 41 A N -0.568 122.155 122.820 -0.162 0.000 1.902 41 A HA -0.157 4.164 4.320 0.000 0.000 0.217 41 A C 1.988 179.524 177.584 -0.080 0.000 1.181 41 A CA 1.702 53.729 52.037 -0.017 0.000 0.623 41 A CB -0.429 18.627 19.000 0.093 0.000 0.818 41 A HN 0.493 nan 8.150 nan 0.000 0.443 42 E N -0.065 120.083 120.200 -0.087 0.000 2.051 42 E HA -0.145 4.206 4.350 0.000 0.000 0.192 42 E C 2.099 178.656 176.600 -0.073 0.000 0.991 42 E CA 0.977 57.352 56.400 -0.041 0.000 0.799 42 E CB -0.400 29.264 29.700 -0.061 0.000 0.748 42 E HN 0.536 nan 8.360 nan 0.000 0.449 43 I N 1.254 121.717 120.570 -0.178 0.000 2.163 43 I HA -0.238 3.932 4.170 0.000 0.000 0.243 43 I C 2.462 178.330 176.117 -0.416 0.000 1.085 43 I CA 1.215 62.391 61.300 -0.207 0.000 1.347 43 I CB -1.465 36.436 38.000 -0.166 0.000 1.044 43 I HN -0.040 nan 8.210 nan 0.000 0.408 44 A N 0.907 123.340 122.820 -0.645 0.000 1.933 44 A HA -0.226 4.095 4.320 0.000 0.000 0.218 44 A C 2.642 179.877 177.584 -0.581 0.000 1.175 44 A CA 2.626 53.992 52.037 -1.119 0.000 0.628 44 A CB -0.827 17.753 19.000 -0.700 0.000 0.814 44 A HN 0.447 nan 8.150 nan 0.000 0.444 45 K N -0.856 119.384 120.400 -0.266 0.000 2.025 45 K HA -0.168 4.153 4.320 0.000 0.000 0.207 45 K C 1.979 178.468 176.600 -0.184 0.000 1.049 45 K CA 1.626 57.815 56.287 -0.163 0.000 0.933 45 K CB -1.228 31.218 32.500 -0.088 0.000 0.714 45 K HN 0.787 nan 8.250 nan 0.000 0.438 46 H N -0.981 117.978 119.070 -0.186 0.000 2.423 46 H HA -0.015 4.542 4.556 0.000 0.000 0.297 46 H C 1.855 177.106 175.328 -0.129 0.000 1.075 46 H CA 1.585 57.555 56.048 -0.129 0.000 1.342 46 H CB 0.024 29.726 29.762 -0.100 0.000 1.395 46 H HN 0.526 nan 8.280 nan 0.000 0.530 47 C N -0.032 119.204 119.300 -0.107 0.000 2.697 47 C HA 0.245 4.706 4.460 0.000 0.000 0.267 47 C C 1.569 176.524 174.990 -0.058 0.000 1.278 47 C CA 0.508 59.487 59.018 -0.065 0.000 1.708 47 C CB -0.549 27.191 27.740 -0.001 0.000 1.860 47 C HN 0.779 nan 8.230 nan 0.000 0.589 48 G N 1.886 110.593 108.800 -0.155 0.000 2.272 48 G HA2 -0.238 3.722 3.960 0.000 0.000 0.280 48 G HA3 -0.238 3.722 3.960 0.000 0.000 0.280 48 G C -0.324 174.609 174.900 0.055 0.000 1.067 48 G CA 0.603 45.667 45.100 -0.059 0.000 0.902 48 G HN 0.745 nan 8.290 nan 0.000 0.500 49 F N -1.891 118.091 119.950 0.054 0.000 2.588 49 F HA 0.882 5.409 4.527 0.000 0.000 0.314 49 F C -0.174 175.717 175.800 0.150 0.000 1.069 49 F CA -2.586 55.460 58.000 0.076 0.000 0.931 49 F CB 1.273 40.308 39.000 0.059 0.000 1.260 49 F HN 0.006 nan 8.300 nan 0.000 0.465 50 K N 1.537 122.217 120.400 0.466 0.000 2.110 50 K HA 0.542 4.862 4.320 0.000 0.000 0.263 50 K C -1.575 175.307 176.600 0.471 0.000 0.975 50 K CA -0.754 55.743 56.287 0.351 0.000 0.895 50 K CB 1.761 34.345 32.500 0.139 0.000 1.060 50 K HN 0.819 nan 8.250 nan 0.000 0.448 51 Y N -2.769 117.650 120.300 0.199 0.000 2.655 51 Y HA 0.580 5.130 4.550 0.000 0.000 0.336 51 Y C -1.194 174.756 175.900 0.084 0.000 1.154 51 Y CA -1.275 56.911 58.100 0.144 0.000 1.055 51 Y CB 1.259 39.860 38.460 0.234 0.000 1.295 51 Y HN 0.201 nan 8.280 nan 0.000 0.465 52 K N 2.403 122.873 120.400 0.117 0.000 2.545 52 K HA 0.601 4.921 4.320 0.000 0.000 0.252 52 K C -1.562 175.120 176.600 0.136 0.000 0.948 52 K CA -0.615 55.697 56.287 0.040 0.000 0.827 52 K CB 0.844 33.356 32.500 0.020 0.000 1.128 52 K HN 0.861 nan 8.250 nan 0.000 0.429 53 L N 4.202 125.517 121.223 0.154 0.000 2.360 53 L HA 0.411 4.751 4.340 0.000 0.000 0.276 53 L C 0.737 177.626 176.870 0.032 0.000 1.121 53 L CA -0.129 54.775 54.840 0.106 0.000 0.845 53 L CB 1.238 43.356 42.059 0.098 0.000 1.143 53 L HN 0.916 nan 8.230 nan 0.000 0.452 54 T N 1.036 115.571 114.554 -0.033 0.000 2.861 54 T HA 0.571 4.922 4.350 0.000 0.000 0.287 54 T C -0.374 174.259 174.700 -0.112 0.000 1.003 54 T CA -0.888 61.187 62.100 -0.042 0.000 0.977 54 T CB 1.764 70.623 68.868 -0.015 0.000 0.996 54 T HN 0.145 nan 8.240 nan 0.000 0.448 55 I N 3.357 123.859 120.570 -0.115 0.000 2.371 55 I HA 0.211 4.381 4.170 0.000 0.000 0.290 55 I C 1.110 177.172 176.117 -0.091 0.000 1.028 55 I CA -1.132 60.083 61.300 -0.142 0.000 1.345 55 I CB 1.055 38.978 38.000 -0.128 0.000 1.407 55 I HN 0.685 nan 8.210 nan 0.000 0.501 56 V N 7.862 127.712 119.914 -0.108 0.000 2.644 56 V HA -0.038 4.083 4.120 0.000 0.000 0.303 56 V C 1.677 177.739 176.094 -0.054 0.000 1.058 56 V CA 1.043 63.295 62.300 -0.081 0.000 1.228 56 V CB 0.732 32.489 31.823 -0.109 0.000 0.861 56 V HN 1.052 nan 8.190 nan 0.000 0.484 57 G N 5.232 114.015 108.800 -0.028 0.000 2.469 57 G HA2 -0.276 3.684 3.960 0.000 0.000 0.219 57 G HA3 -0.276 3.684 3.960 0.000 0.000 0.219 57 G C 0.895 175.789 174.900 -0.011 0.000 1.150 57 G CA 0.991 46.082 45.100 -0.014 0.000 0.763 57 G HN 1.041 nan 8.290 nan 0.000 0.561 58 D N -0.744 119.652 120.400 -0.007 0.000 2.328 58 D HA 0.231 4.872 4.640 0.000 0.000 0.221 58 D C 1.670 177.966 176.300 -0.006 0.000 1.072 58 D CA 0.475 54.476 54.000 0.002 0.000 0.850 58 D CB -0.641 40.170 40.800 0.018 0.000 0.922 58 D HN 0.526 nan 8.370 nan 0.000 0.516 59 G N 0.361 109.140 108.800 -0.034 0.000 2.203 59 G HA2 -0.341 3.619 3.960 0.000 0.000 0.263 59 G HA3 -0.341 3.619 3.960 0.000 0.000 0.263 59 G C 0.066 174.925 174.900 -0.068 0.000 1.012 59 G CA 0.614 45.680 45.100 -0.057 0.000 0.749 59 G HN 0.505 nan 8.290 nan 0.000 0.512 60 K N -1.725 118.642 120.400 -0.054 0.000 2.221 60 K HA 0.615 4.936 4.320 0.000 0.000 0.243 60 K C 0.653 177.209 176.600 -0.073 0.000 0.968 60 K CA -1.081 55.202 56.287 -0.005 0.000 0.846 60 K CB 1.165 33.712 32.500 0.079 0.000 1.141 60 K HN 0.003 nan 8.250 nan 0.000 0.434 61 Y N 0.533 120.866 120.300 0.055 0.000 2.176 61 Y HA 0.063 4.613 4.550 0.000 0.000 0.291 61 Y C 1.116 177.071 175.900 0.092 0.000 1.122 61 Y CA 1.235 59.366 58.100 0.051 0.000 1.128 61 Y CB 0.479 38.970 38.460 0.051 0.000 1.005 61 Y HN 0.785 nan 8.280 nan 0.000 0.509 62 G N -0.734 108.245 108.800 0.298 0.000 2.404 62 G HA2 0.473 4.433 3.960 0.000 0.000 0.230 62 G HA3 0.473 4.433 3.960 0.000 0.000 0.230 62 G C -1.711 173.422 174.900 0.390 0.000 1.516 62 G CA -0.491 44.800 45.100 0.318 0.000 1.026 62 G HN 0.439 nan 8.290 nan 0.000 0.660 63 A N 2.601 125.615 122.820 0.324 0.000 2.556 63 A HA 0.945 5.265 4.320 0.000 0.000 0.294 63 A C -0.295 177.174 177.584 -0.191 0.000 1.091 63 A CA -0.841 51.273 52.037 0.128 0.000 0.704 63 A CB 1.881 20.907 19.000 0.043 0.000 1.300 63 A HN 0.894 nan 8.150 nan 0.000 0.406 64 R N 1.352 121.429 120.500 -0.705 0.000 2.294 64 R HA 0.196 4.536 4.340 0.000 0.000 0.319 64 R C -1.114 174.917 176.300 -0.447 0.000 0.984 64 R CA -0.472 55.044 56.100 -0.974 0.000 0.861 64 R CB 0.839 30.182 30.300 -1.596 0.000 1.104 64 R HN 0.889 nan 8.270 nan 0.000 0.451 65 D N 3.406 123.628 120.400 -0.296 0.000 2.401 65 D HA -0.011 4.629 4.640 0.000 0.000 0.254 65 D C 0.860 177.064 176.300 -0.160 0.000 1.192 65 D CA 0.212 54.113 54.000 -0.166 0.000 0.885 65 D CB 1.385 42.124 40.800 -0.102 0.000 1.147 65 D HN 0.668 nan 8.370 nan 0.000 0.478 66 A N 4.772 127.519 122.820 -0.122 0.000 1.986 66 A HA -0.220 4.100 4.320 0.000 0.000 0.220 66 A C 1.742 179.286 177.584 -0.068 0.000 1.171 66 A CA 1.390 53.371 52.037 -0.093 0.000 0.640 66 A CB -0.015 18.949 19.000 -0.060 0.000 0.811 66 A HN 0.664 nan 8.150 nan 0.000 0.451 67 D N -0.923 119.443 120.400 -0.058 0.000 2.154 67 D HA -0.083 4.558 4.640 0.000 0.000 0.211 67 D C 2.318 178.594 176.300 -0.039 0.000 0.977 67 D CA 2.271 56.247 54.000 -0.040 0.000 0.869 67 D CB -0.528 40.253 40.800 -0.031 0.000 1.022 67 D HN 0.580 nan 8.370 nan 0.000 0.461 68 T N -1.286 113.241 114.554 -0.044 0.000 3.067 68 T HA -0.014 4.336 4.350 0.000 0.000 0.261 68 T C 0.921 175.602 174.700 -0.032 0.000 1.110 68 T CA 0.386 62.466 62.100 -0.033 0.000 1.113 68 T CB 0.261 69.109 68.868 -0.033 0.000 0.917 68 T HN -0.065 nan 8.240 nan 0.000 0.499 69 K N 0.143 120.499 120.400 -0.073 0.000 3.407 69 K HA -0.118 4.202 4.320 0.000 0.000 0.312 69 K C -0.069 176.481 176.600 -0.083 0.000 1.302 69 K CA 0.419 56.644 56.287 -0.103 0.000 0.931 69 K CB -2.656 29.826 32.500 -0.029 0.000 1.257 69 K HN 0.571 nan 8.250 nan 0.000 0.454 70 I N 0.666 121.212 120.570 -0.041 0.000 2.395 70 I HA 0.119 4.289 4.170 0.000 0.000 0.289 70 I C 0.634 176.792 176.117 0.068 0.000 1.023 70 I CA -0.532 60.831 61.300 0.104 0.000 1.350 70 I CB 0.399 38.424 38.000 0.042 0.000 1.409 70 I HN -0.030 nan 8.210 nan 0.000 0.507 71 W N 6.345 127.813 121.300 0.280 0.000 2.315 71 W HA 0.205 4.865 4.660 0.000 0.000 0.316 71 W C 0.443 177.090 176.519 0.213 0.000 1.211 71 W CA -0.193 57.267 57.345 0.192 0.000 1.201 71 W CB 0.592 30.106 29.460 0.091 0.000 1.184 71 W HN 0.515 nan 8.180 nan 0.000 0.544 72 N N 1.595 120.510 118.700 0.358 0.000 2.671 72 N HA 0.785 5.525 4.740 0.000 0.000 0.303 72 N C 0.555 176.199 175.510 0.225 0.000 1.277 72 N CA 0.067 53.259 53.050 0.236 0.000 0.933 72 N CB 0.079 38.646 38.487 0.133 0.000 1.190 72 N HN 0.699 nan 8.380 nan 0.000 0.600 73 G N -0.755 108.126 108.800 0.136 0.000 2.645 73 G HA2 -0.304 3.657 3.960 0.000 0.000 0.246 73 G HA3 -0.304 3.657 3.960 0.000 0.000 0.246 73 G C 0.649 175.582 174.900 0.055 0.000 1.322 73 G CA 0.489 45.640 45.100 0.085 0.000 0.898 73 G HN 0.673 nan 8.290 nan 0.000 0.573 74 M N -0.525 119.077 119.600 0.003 0.000 2.159 74 M HA -0.099 4.382 4.480 0.000 0.000 0.263 74 M C 2.774 179.051 176.300 -0.038 0.000 1.063 74 M CA 1.965 57.244 55.300 -0.035 0.000 1.110 74 M CB -0.536 32.022 32.600 -0.070 0.000 1.374 74 M HN 0.389 nan 8.290 nan 0.000 0.411 75 V N 0.310 120.219 119.914 -0.008 0.000 2.287 75 V HA -0.219 3.902 4.120 0.000 0.000 0.248 75 V C 2.597 178.615 176.094 -0.127 0.000 1.053 75 V CA 2.267 64.496 62.300 -0.118 0.000 1.027 75 V CB -1.709 30.052 31.823 -0.105 0.000 0.646 75 V HN 0.626 nan 8.190 nan 0.000 0.447 76 G N -0.637 108.213 108.800 0.083 0.000 2.440 76 G HA2 -0.243 3.717 3.960 0.000 0.000 0.218 76 G HA3 -0.243 3.717 3.960 0.000 0.000 0.218 76 G C 1.451 176.432 174.900 0.136 0.000 1.154 76 G CA 0.881 46.101 45.100 0.201 0.000 0.767 76 G HN 0.579 nan 8.290 nan 0.000 0.552 77 E N -0.010 120.236 120.200 0.078 0.000 2.118 77 E HA -0.068 4.282 4.350 0.000 0.000 0.195 77 E C 2.555 179.135 176.600 -0.034 0.000 0.992 77 E CA 0.570 56.996 56.400 0.044 0.000 0.804 77 E CB -0.152 29.551 29.700 0.006 0.000 0.741 77 E HN 0.431 nan 8.360 nan 0.000 0.458 78 L N 0.238 121.391 121.223 -0.117 0.000 2.095 78 L HA -0.121 4.220 4.340 0.000 0.000 0.204 78 L C 2.500 179.228 176.870 -0.235 0.000 1.080 78 L CA 0.494 55.227 54.840 -0.177 0.000 0.759 78 L CB -0.333 41.585 42.059 -0.235 0.000 0.914 78 L HN 0.009 nan 8.230 nan 0.000 0.439 79 V N -0.861 118.837 119.914 -0.360 0.000 2.332 79 V HA -0.297 3.824 4.120 0.000 0.000 0.248 79 V C 1.718 177.477 176.094 -0.558 0.000 1.055 79 V CA 1.796 63.761 62.300 -0.558 0.000 1.038 79 V CB -0.610 30.703 31.823 -0.850 0.000 0.651 79 V HN 0.380 nan 8.190 nan 0.000 0.450 80 Y N 0.158 120.437 120.300 -0.034 0.000 2.493 80 Y HA 0.474 5.024 4.550 0.000 0.000 0.275 80 Y C 1.796 177.679 175.900 -0.027 0.000 1.183 80 Y CA 0.067 58.158 58.100 -0.015 0.000 1.258 80 Y CB -0.291 38.175 38.460 0.010 0.000 1.108 80 Y HN 0.293 nan 8.280 nan 0.000 0.521 81 G N 0.266 109.072 108.800 0.010 0.000 2.160 81 G HA2 -0.320 3.640 3.960 0.000 0.000 0.251 81 G HA3 -0.320 3.640 3.960 0.000 0.000 0.251 81 G C 1.299 176.203 174.900 0.006 0.000 1.008 81 G CA 0.538 45.634 45.100 -0.006 0.000 0.724 81 G HN 0.253 nan 8.290 nan 0.000 0.514 82 K N -0.318 120.096 120.400 0.024 0.000 2.228 82 K HA 0.439 4.759 4.320 0.000 0.000 0.202 82 K C 1.289 177.881 176.600 -0.014 0.000 1.051 82 K CA 1.356 57.652 56.287 0.016 0.000 0.960 82 K CB 0.058 32.580 32.500 0.036 0.000 0.743 82 K HN 1.134 nan 8.250 nan 0.000 0.458 83 A N 0.881 123.680 122.820 -0.035 0.000 2.454 83 A HA 0.446 4.766 4.320 0.000 0.000 0.302 83 A C -0.420 177.113 177.584 -0.085 0.000 1.079 83 A CA -0.675 51.328 52.037 -0.057 0.000 0.731 83 A CB 1.244 20.207 19.000 -0.062 0.000 1.299 83 A HN -0.058 nan 8.150 nan 0.000 0.413 84 D N -0.010 120.328 120.400 -0.103 0.000 2.355 84 D HA 0.211 4.851 4.640 0.000 0.000 0.206 84 D C 0.094 176.300 176.300 -0.158 0.000 1.010 84 D CA 1.089 55.008 54.000 -0.135 0.000 0.875 84 D CB 0.777 41.480 40.800 -0.162 0.000 0.966 84 D HN 0.480 nan 8.370 nan 0.000 0.512 85 I N -0.391 120.092 120.570 -0.145 0.000 2.828 85 I HA 0.427 4.597 4.170 0.000 0.000 0.295 85 I C -2.093 173.957 176.117 -0.111 0.000 1.459 85 I CA -0.827 60.390 61.300 -0.139 0.000 1.015 85 I CB 2.077 39.984 38.000 -0.156 0.000 1.345 85 I HN -0.199 nan 8.210 nan 0.000 0.449 86 A N 7.899 130.658 122.820 -0.102 0.000 2.291 86 A HA 0.762 5.082 4.320 0.000 0.000 0.311 86 A C -1.022 176.537 177.584 -0.041 0.000 1.224 86 A CA -0.424 51.566 52.037 -0.079 0.000 0.821 86 A CB 0.609 19.558 19.000 -0.085 0.000 1.172 86 A HN 0.553 nan 8.150 nan 0.000 0.494 87 I N 2.768 123.304 120.570 -0.056 0.000 2.428 87 I HA 0.585 4.756 4.170 0.000 0.000 0.279 87 I C 0.290 176.376 176.117 -0.052 0.000 1.040 87 I CA 0.086 61.346 61.300 -0.066 0.000 1.171 87 I CB 1.012 38.940 38.000 -0.120 0.000 1.312 87 I HN 0.780 nan 8.210 nan 0.000 0.470 88 A N 7.866 130.699 122.820 0.021 0.000 2.564 88 A HA 0.712 5.032 4.320 0.000 0.000 0.291 88 A C -2.766 174.810 177.584 -0.013 0.000 1.102 88 A CA -0.914 51.108 52.037 -0.026 0.000 0.660 88 A CB 1.354 20.296 19.000 -0.097 0.000 1.283 88 A HN 0.338 nan 8.150 nan 0.000 0.430 89 P HA 0.275 nan 4.420 nan 0.000 0.226 89 P C -0.833 175.972 177.300 -0.824 0.000 1.783 89 P CA 0.170 62.535 63.100 -1.225 0.000 0.980 89 P CB -0.394 30.248 31.700 -1.763 0.000 1.967 90 L N 1.956 123.041 121.223 -0.231 0.000 2.257 90 L HA 0.309 4.650 4.340 0.000 0.000 0.290 90 L C 0.122 177.099 176.870 0.178 0.000 1.044 90 L CA 0.121 55.031 54.840 0.116 0.000 0.810 90 L CB 0.779 43.001 42.059 0.271 0.000 1.193 90 L HN -0.047 nan 8.230 nan 0.000 0.425 91 T N 6.346 120.981 114.554 0.136 0.000 2.870 91 T HA 0.319 4.669 4.350 0.000 0.000 0.300 91 T C 0.540 175.082 174.700 -0.264 0.000 0.989 91 T CA -0.003 62.119 62.100 0.036 0.000 1.139 91 T CB 0.000 68.867 68.868 -0.003 0.000 0.920 91 T HN 0.393 nan 8.240 nan 0.000 0.537 92 I N 4.561 124.799 120.570 -0.554 0.000 2.505 92 I HA 0.197 4.368 4.170 0.000 0.000 0.287 92 I C 1.135 176.937 176.117 -0.524 0.000 1.104 92 I CA 0.047 60.705 61.300 -1.071 0.000 1.387 92 I CB 0.045 37.559 38.000 -0.809 0.000 1.404 92 I HN 0.720 nan 8.210 nan 0.000 0.528 93 T N 2.747 117.062 114.554 -0.398 0.000 2.883 93 T HA 0.333 4.683 4.350 0.000 0.000 0.296 93 T C 0.435 175.117 174.700 -0.029 0.000 1.117 93 T CA -0.903 61.120 62.100 -0.128 0.000 1.006 93 T CB 1.800 70.656 68.868 -0.019 0.000 1.191 93 T HN 0.361 nan 8.240 nan 0.000 0.508 94 L N 2.515 123.736 121.223 -0.003 0.000 2.017 94 L HA -0.007 4.333 4.340 0.000 0.000 0.208 94 L C 2.699 179.620 176.870 0.086 0.000 1.073 94 L CA 2.576 57.434 54.840 0.030 0.000 0.745 94 L CB -0.974 41.093 42.059 0.013 0.000 0.894 94 L HN 0.789 nan 8.230 nan 0.000 0.432 95 V N -2.200 117.789 119.914 0.124 0.000 2.392 95 V HA -0.249 3.871 4.120 0.000 0.000 0.249 95 V C 2.577 178.826 176.094 0.257 0.000 1.059 95 V CA 2.012 64.449 62.300 0.228 0.000 1.051 95 V CB -1.106 30.894 31.823 0.295 0.000 0.658 95 V HN 0.479 nan 8.190 nan 0.000 0.455 96 R N 0.234 120.855 120.500 0.201 0.000 2.073 96 R HA -0.067 4.273 4.340 0.000 0.000 0.229 96 R C 2.415 178.767 176.300 0.087 0.000 1.120 96 R CA 1.437 57.574 56.100 0.061 0.000 0.967 96 R CB -0.386 30.085 30.300 0.286 0.000 0.862 96 R HN 0.564 nan 8.270 nan 0.000 0.436 97 E N 1.302 121.640 120.200 0.230 0.000 2.267 97 E HA -0.190 4.160 4.350 0.000 0.000 0.197 97 E C 1.227 177.859 176.600 0.053 0.000 0.998 97 E CA 1.304 57.822 56.400 0.197 0.000 0.830 97 E CB 0.095 29.891 29.700 0.161 0.000 0.751 97 E HN 0.344 nan 8.360 nan 0.000 0.491 98 E N -0.904 119.319 120.200 0.038 0.000 2.208 98 E HA -0.096 4.254 4.350 0.000 0.000 0.193 98 E C 1.810 178.383 176.600 -0.045 0.000 0.988 98 E CA 1.231 57.643 56.400 0.019 0.000 0.828 98 E CB 0.300 30.042 29.700 0.070 0.000 0.763 98 E HN 0.377 nan 8.360 nan 0.000 0.478 99 V N -1.442 118.381 119.914 -0.152 0.000 3.635 99 V HA 0.268 4.388 4.120 0.000 0.000 0.266 99 V C 0.778 176.671 176.094 -0.334 0.000 1.316 99 V CA -0.249 61.886 62.300 -0.276 0.000 1.060 99 V CB -0.266 31.257 31.823 -0.499 0.000 0.820 99 V HN 0.123 nan 8.190 nan 0.000 0.447 100 I N -2.909 117.460 120.570 -0.334 0.000 3.174 100 I HA 0.738 4.908 4.170 0.000 0.000 0.313 100 I C -1.552 174.376 176.117 -0.314 0.000 1.155 100 I CA -0.835 60.241 61.300 -0.374 0.000 0.977 100 I CB 2.169 39.847 38.000 -0.537 0.000 1.248 100 I HN -0.199 nan 8.210 nan 0.000 0.453 101 D N 1.749 121.960 120.400 -0.314 0.000 2.181 101 D HA 0.582 5.223 4.640 0.000 0.000 0.248 101 D C -1.366 174.755 176.300 -0.298 0.000 1.020 101 D CA 0.251 54.137 54.000 -0.190 0.000 0.891 101 D CB 1.966 42.699 40.800 -0.111 0.000 1.187 101 D HN 0.303 nan 8.370 nan 0.000 0.443 102 F N 0.338 120.273 119.950 -0.025 0.000 2.551 102 F HA 0.241 4.768 4.527 0.000 0.000 0.316 102 F C 0.993 176.805 175.800 0.020 0.000 1.089 102 F CA -0.792 57.210 58.000 0.003 0.000 0.915 102 F CB 1.604 40.604 39.000 0.000 0.000 1.186 102 F HN 0.143 nan 8.300 nan 0.000 0.456 103 S N 2.117 117.973 115.700 0.260 0.000 2.634 103 S HA 0.422 4.892 4.470 0.000 0.000 0.261 103 S C -0.026 174.675 174.600 0.169 0.000 1.271 103 S CA -0.996 57.310 58.200 0.177 0.000 0.985 103 S CB 0.629 63.935 63.200 0.177 0.000 0.968 103 S HN 0.390 nan 8.310 nan 0.000 0.568 104 K N 1.790 122.258 120.400 0.115 0.000 2.336 104 K HA 0.275 4.595 4.320 0.000 0.000 0.262 104 K C -2.356 174.299 176.600 0.091 0.000 0.992 104 K CA -1.789 54.542 56.287 0.072 0.000 0.927 104 K CB -0.419 32.112 32.500 0.052 0.000 0.956 104 K HN 0.532 nan 8.250 nan 0.000 0.495 105 P HA -0.008 nan 4.420 nan 0.000 0.268 105 P C 0.172 177.501 177.300 0.048 0.000 1.204 105 P CA 0.115 63.190 63.100 -0.041 0.000 0.768 105 P CB 0.096 31.703 31.700 -0.154 0.000 0.842 106 F N 0.934 120.945 119.950 0.101 0.000 2.749 106 F HA 0.489 5.016 4.527 0.000 0.000 0.300 106 F C 0.604 176.483 175.800 0.132 0.000 1.103 106 F CA -0.322 57.759 58.000 0.134 0.000 1.342 106 F CB 0.185 39.306 39.000 0.202 0.000 1.098 106 F HN 0.102 nan 8.300 nan 0.000 0.586 107 M N 0.564 119.993 119.600 -0.284 0.000 2.365 107 M HA 0.435 4.915 4.480 0.000 0.000 0.287 107 M C -1.472 174.576 176.300 -0.420 0.000 1.154 107 M CA -0.335 54.801 55.300 -0.273 0.000 0.941 107 M CB 2.136 34.595 32.600 -0.235 0.000 1.704 107 M HN -0.100 nan 8.290 nan 0.000 0.479 108 S N 5.188 120.689 115.700 -0.332 0.000 2.541 108 S HA 0.888 5.359 4.470 0.000 0.000 0.283 108 S C -0.933 173.431 174.600 -0.394 0.000 1.196 108 S CA -0.784 57.214 58.200 -0.337 0.000 1.062 108 S CB 1.379 64.447 63.200 -0.219 0.000 1.009 108 S HN 0.581 nan 8.310 nan 0.000 0.502 109 L N -0.627 120.351 121.223 -0.408 0.000 2.963 109 L HA 1.019 5.359 4.340 0.000 0.000 0.273 109 L C -0.515 176.170 176.870 -0.309 0.000 1.078 109 L CA -0.766 53.850 54.840 -0.373 0.000 0.970 109 L CB 0.912 42.666 42.059 -0.509 0.000 1.564 109 L HN 0.796 nan 8.230 nan 0.000 0.381 110 G N -0.170 108.472 108.800 -0.264 0.000 2.673 110 G HA2 0.590 4.551 3.960 0.000 0.000 0.292 110 G HA3 0.590 4.551 3.960 0.000 0.000 0.292 110 G C -1.353 173.389 174.900 -0.263 0.000 1.450 110 G CA -0.792 44.148 45.100 -0.267 0.000 0.837 110 G HN 0.658 nan 8.290 nan 0.000 0.505 111 I N 1.460 121.811 120.570 -0.365 0.000 2.692 111 I HA 0.358 4.528 4.170 0.000 0.000 0.284 111 I C 0.933 176.908 176.117 -0.237 0.000 1.159 111 I CA 0.452 61.542 61.300 -0.349 0.000 1.423 111 I CB 1.206 38.849 38.000 -0.596 0.000 1.380 111 I HN 0.643 nan 8.210 nan 0.000 0.580 112 S N 5.925 121.534 115.700 -0.152 0.000 2.671 112 S HA 0.702 5.173 4.470 0.000 0.000 0.277 112 S C -0.830 173.727 174.600 -0.072 0.000 1.165 112 S CA -0.984 57.161 58.200 -0.091 0.000 0.822 112 S CB 1.628 64.796 63.200 -0.054 0.000 1.150 112 S HN 0.389 nan 8.310 nan 0.000 0.479 113 I N 1.486 122.029 120.570 -0.045 0.000 2.404 113 I HA 0.429 4.599 4.170 0.000 0.000 0.293 113 I C -0.348 175.768 176.117 -0.001 0.000 0.992 113 I CA -0.543 60.731 61.300 -0.043 0.000 1.149 113 I CB 1.758 39.725 38.000 -0.054 0.000 1.315 113 I HN 0.660 nan 8.210 nan 0.000 0.446 114 M N 8.493 128.111 119.600 0.030 0.000 2.205 114 M HA 0.622 5.102 4.480 0.000 0.000 0.344 114 M C -1.131 175.214 176.300 0.076 0.000 1.085 114 M CA -0.521 54.832 55.300 0.088 0.000 1.001 114 M CB 1.254 33.966 32.600 0.187 0.000 1.626 114 M HN 0.627 nan 8.290 nan 0.000 0.442 115 I N 1.133 121.739 120.570 0.059 0.000 2.846 115 I HA 0.644 4.814 4.170 0.000 0.000 0.307 115 I C -1.019 175.134 176.117 0.061 0.000 1.053 115 I CA -1.168 60.161 61.300 0.049 0.000 1.050 115 I CB 1.888 39.901 38.000 0.021 0.000 1.239 115 I HN 0.664 nan 8.210 nan 0.000 0.439 116 K N 3.096 123.534 120.400 0.063 0.000 2.270 116 K HA 0.255 4.575 4.320 0.000 0.000 0.276 116 K C -0.378 176.247 176.600 0.040 0.000 1.023 116 K CA -0.228 56.094 56.287 0.058 0.000 0.955 116 K CB 0.787 33.325 32.500 0.063 0.000 0.975 116 K HN 0.584 nan 8.250 nan 0.000 0.471 117 K N 2.240 122.661 120.400 0.034 0.000 2.511 117 K HA -0.013 4.307 4.320 0.000 0.000 0.280 117 K C 0.734 177.347 176.600 0.022 0.000 1.008 117 K CA 1.449 57.751 56.287 0.025 0.000 1.050 117 K CB 0.166 32.679 32.500 0.021 0.000 0.889 117 K HN 0.927 nan 8.250 nan 0.000 0.484 118 G N 2.218 111.029 108.800 0.018 0.000 2.234 118 G HA2 -0.247 3.713 3.960 0.000 0.000 0.235 118 G HA3 -0.247 3.713 3.960 0.000 0.000 0.235 118 G C 0.227 175.135 174.900 0.014 0.000 0.997 118 G CA -0.002 45.106 45.100 0.015 0.000 0.623 118 G HN 0.595 nan 8.290 nan 0.000 0.514 119 T N 3.181 117.745 114.554 0.017 0.000 2.902 119 T HA 0.408 4.758 4.350 0.000 0.000 0.301 119 T C -1.760 172.943 174.700 0.004 0.000 1.012 119 T CA 0.216 62.325 62.100 0.014 0.000 1.151 119 T CB 1.271 70.150 68.868 0.017 0.000 0.946 119 T HN 0.075 nan 8.240 nan 0.000 0.542 120 P HA 0.233 nan 4.420 nan 0.000 0.238 120 P C -0.785 176.506 177.300 -0.016 0.000 1.714 120 P CA 0.149 63.245 63.100 -0.005 0.000 0.908 120 P CB -0.233 31.465 31.700 -0.004 0.000 1.893 121 I N 0.359 120.917 120.570 -0.019 0.000 2.569 121 I HA 0.278 4.448 4.170 0.000 0.000 0.290 121 I C 1.003 177.103 176.117 -0.028 0.000 1.088 121 I CA -0.733 60.546 61.300 -0.035 0.000 1.047 121 I CB 1.863 39.830 38.000 -0.054 0.000 1.237 121 I HN -0.009 nan 8.210 nan 0.000 0.421 122 E N 3.486 123.669 120.200 -0.029 0.000 2.601 122 E HA 0.446 4.796 4.350 0.000 0.000 0.219 122 E C 0.364 176.952 176.600 -0.019 0.000 0.964 122 E CA 0.612 57.000 56.400 -0.019 0.000 1.050 122 E CB 0.735 nan 29.700 nan 0.000 1.068 122 E HN 0.764 nan 8.360 nan 0.000 0.496 123 S N -3.479 112.203 115.700 -0.030 0.000 2.656 123 S HA 0.623 5.094 4.470 0.000 0.000 0.265 123 S C 1.359 175.941 174.600 -0.031 0.000 1.110 123 S CA 0.122 58.313 58.200 -0.016 0.000 0.821 123 S CB 0.750 63.952 63.200 0.003 0.000 1.099 123 S HN 0.994 nan 8.310 nan 0.000 0.471 124 A N 0.830 123.668 122.820 0.029 0.000 1.883 124 A HA -0.072 4.248 4.320 0.000 0.000 0.217 124 A C 1.944 179.537 177.584 0.014 0.000 1.186 124 A CA 2.135 54.209 52.037 0.063 0.000 0.624 124 A CB -1.389 17.813 19.000 0.337 0.000 0.822 124 A HN 0.966 nan 8.150 nan 0.000 0.444 125 E N -0.374 119.842 120.200 0.026 0.000 2.130 125 E HA -0.269 4.081 4.350 0.000 0.000 0.196 125 E C 1.290 177.865 176.600 -0.041 0.000 0.998 125 E CA 1.508 57.903 56.400 -0.009 0.000 0.806 125 E CB -0.137 29.555 29.700 -0.014 0.000 0.738 125 E HN 0.556 nan 8.360 nan 0.000 0.459 126 D N 0.292 120.658 120.400 -0.055 0.000 2.117 126 D HA -0.141 4.500 4.640 0.000 0.000 0.197 126 D C 2.084 178.315 176.300 -0.114 0.000 0.987 126 D CA 0.734 54.692 54.000 -0.069 0.000 0.829 126 D CB -0.223 40.541 40.800 -0.060 0.000 0.961 126 D HN 0.245 nan 8.370 nan 0.000 0.460 127 L N 0.938 122.037 121.223 -0.207 0.000 2.012 127 L HA -0.196 4.144 4.340 0.000 0.000 0.210 127 L C 2.536 179.244 176.870 -0.270 0.000 1.073 127 L CA 1.549 56.153 54.840 -0.393 0.000 0.748 127 L CB -0.583 40.944 42.059 -0.886 0.000 0.891 127 L HN 0.096 nan 8.230 nan 0.000 0.431 128 S N -1.054 114.540 115.700 -0.176 0.000 2.423 128 S HA -0.126 4.344 4.470 0.000 0.000 0.231 128 S C 1.918 176.509 174.600 -0.014 0.000 1.014 128 S CA 0.589 58.776 58.200 -0.021 0.000 0.965 128 S CB -0.197 63.026 63.200 0.038 0.000 0.785 128 S HN 0.258 nan 8.310 nan 0.000 0.495 129 K N 1.388 121.767 120.400 -0.035 0.000 2.288 129 K HA 0.087 4.408 4.320 0.000 0.000 0.201 129 K C 1.143 177.727 176.600 -0.027 0.000 1.048 129 K CA 0.811 57.083 56.287 -0.024 0.000 0.956 129 K CB -0.227 32.258 32.500 -0.026 0.000 0.746 129 K HN 0.891 nan 8.250 nan 0.000 0.461 130 Q N -2.754 117.022 119.800 -0.040 0.000 2.633 130 Q HA 0.628 4.968 4.340 0.000 0.000 0.292 130 Q C 0.357 176.316 176.000 -0.068 0.000 1.089 130 Q CA -0.386 55.393 55.803 -0.040 0.000 0.811 130 Q CB 0.872 29.592 28.738 -0.031 0.000 1.472 130 Q HN -0.049 nan 8.270 nan 0.000 0.464 131 T N -2.188 112.325 114.554 -0.069 0.000 3.253 131 T HA 0.401 4.751 4.350 0.000 0.000 0.299 131 T C 1.132 175.800 174.700 -0.053 0.000 0.927 131 T CA 0.481 62.508 62.100 -0.120 0.000 0.926 131 T CB -0.251 nan 68.868 nan 0.000 1.183 131 T HN 0.649 nan 8.240 nan 0.000 0.557 132 E N 0.733 120.922 120.200 -0.018 0.000 2.208 132 E HA 0.374 4.725 4.350 0.000 0.000 0.193 132 E C 0.784 177.400 176.600 0.027 0.000 0.988 132 E CA 0.467 56.871 56.400 0.007 0.000 0.828 132 E CB -0.300 29.405 29.700 0.007 0.000 0.763 132 E HN 0.779 nan 8.360 nan 0.000 0.478 133 I N 0.960 121.547 120.570 0.028 0.000 2.328 133 I HA 0.524 4.694 4.170 0.000 0.000 0.287 133 I C 0.325 176.505 176.117 0.104 0.000 1.012 133 I CA -1.013 60.327 61.300 0.066 0.000 1.195 133 I CB 1.667 39.696 38.000 0.049 0.000 1.350 133 I HN 0.292 nan 8.210 nan 0.000 0.464 134 A N 7.129 130.030 122.820 0.135 0.000 2.351 134 A HA 0.600 4.920 4.320 0.000 0.000 0.257 134 A C -0.920 176.725 177.584 0.102 0.000 1.087 134 A CA 0.106 52.242 52.037 0.164 0.000 0.798 134 A CB 0.242 19.411 19.000 0.282 0.000 1.033 134 A HN 0.706 nan 8.150 nan 0.000 0.488 135 Y N -1.366 118.950 120.300 0.026 0.000 2.519 135 Y HA 0.736 5.287 4.550 0.000 0.000 0.336 135 Y C 0.010 175.844 175.900 -0.110 0.000 1.089 135 Y CA -0.498 57.431 58.100 -0.285 0.000 1.025 135 Y CB 0.791 39.113 38.460 -0.231 0.000 1.318 135 Y HN 1.023 nan 8.280 nan 0.000 0.452 136 G N 0.324 109.115 108.800 -0.015 0.000 2.827 136 G HA2 0.674 4.634 3.960 0.000 0.000 0.296 136 G HA3 0.674 4.634 3.960 0.000 0.000 0.296 136 G C -1.205 173.810 174.900 0.192 0.000 1.362 136 G CA -0.440 44.667 45.100 0.012 0.000 0.809 136 G HN 1.138 nan 8.290 nan 0.000 0.522 137 T N -2.697 112.055 114.554 0.330 0.000 2.742 137 T HA 0.686 5.036 4.350 0.000 0.000 0.282 137 T C -0.752 174.323 174.700 0.625 0.000 1.025 137 T CA -0.642 61.692 62.100 0.390 0.000 1.020 137 T CB 1.482 70.603 68.868 0.422 0.000 1.317 137 T HN 0.867 nan 8.240 nan 0.000 0.538 138 L N 1.225 122.725 121.223 0.462 0.000 2.418 138 L HA 0.504 4.844 4.340 0.000 0.000 0.265 138 L C -0.357 176.713 176.870 0.333 0.000 1.143 138 L CA 0.025 55.122 54.840 0.428 0.000 0.809 138 L CB 0.271 42.526 42.059 0.327 0.000 1.124 138 L HN 0.640 nan 8.230 nan 0.000 0.456 139 D N 1.636 122.196 120.400 0.266 0.000 2.313 139 D HA 0.236 4.876 4.640 0.000 0.000 0.247 139 D C 0.373 176.757 176.300 0.140 0.000 1.094 139 D CA 0.447 54.533 54.000 0.143 0.000 0.925 139 D CB 1.296 42.166 40.800 0.115 0.000 1.188 139 D HN 0.679 nan 8.370 nan 0.000 0.430 140 S N -0.538 115.213 115.700 0.085 0.000 3.533 140 S HA -0.116 4.355 4.470 0.000 0.000 0.347 140 S C 0.469 175.167 174.600 0.164 0.000 1.101 140 S CA 0.769 59.036 58.200 0.112 0.000 1.009 140 S CB -1.317 61.958 63.200 0.126 0.000 0.916 140 S HN 0.735 nan 8.310 nan 0.000 0.496 141 G N 0.538 109.415 108.800 0.129 0.000 3.042 141 G HA2 0.643 4.604 3.960 0.000 0.000 0.278 141 G HA3 0.643 4.604 3.960 0.000 0.000 0.278 141 G C 0.629 175.562 174.900 0.054 0.000 1.371 141 G CA 0.019 45.173 45.100 0.089 0.000 1.009 141 G HN 0.632 nan 8.290 nan 0.000 0.523 142 S N -1.265 114.436 115.700 0.002 0.000 2.428 142 S HA -0.087 4.383 4.470 0.000 0.000 0.230 142 S C 2.024 176.628 174.600 0.008 0.000 1.014 142 S CA 1.917 60.119 58.200 0.003 0.000 0.957 142 S CB -0.406 62.776 63.200 -0.029 0.000 0.784 142 S HN 0.448 nan 8.310 nan 0.000 0.499 143 T N 2.296 116.853 114.554 0.004 0.000 2.737 143 T HA -0.031 4.319 4.350 0.000 0.000 0.265 143 T C 1.745 176.585 174.700 0.233 0.000 1.038 143 T CA 1.563 63.696 62.100 0.054 0.000 1.144 143 T CB -0.285 68.610 68.868 0.045 0.000 0.866 143 T HN 0.527 nan 8.240 nan 0.000 0.434 144 K N 0.725 121.257 120.400 0.220 0.000 2.057 144 K HA -0.132 4.188 4.320 0.000 0.000 0.207 144 K C 2.259 178.869 176.600 0.016 0.000 1.049 144 K CA 1.131 57.570 56.287 0.254 0.000 0.931 144 K CB 0.060 32.660 32.500 0.168 0.000 0.714 144 K HN 0.183 nan 8.250 nan 0.000 0.440 145 E N 0.163 120.346 120.200 -0.029 0.000 2.077 145 E HA -0.203 4.148 4.350 0.000 0.000 0.193 145 E C 1.775 178.266 176.600 -0.181 0.000 0.989 145 E CA 0.922 57.241 56.400 -0.135 0.000 0.800 145 E CB -0.359 29.307 29.700 -0.057 0.000 0.746 145 E HN 0.353 nan 8.360 nan 0.000 0.452 146 F N 0.826 120.621 119.950 -0.258 0.000 2.091 146 F HA -0.267 4.260 4.527 0.000 0.000 0.299 146 F C 2.020 177.530 175.800 -0.482 0.000 1.103 146 F CA 1.526 59.290 58.000 -0.394 0.000 1.228 146 F CB -0.297 38.383 39.000 -0.534 0.000 0.984 146 F HN -0.096 nan 8.300 nan 0.000 0.477 147 F N 0.254 120.151 119.950 -0.089 0.000 2.325 147 F HA 0.004 4.531 4.527 0.001 0.000 0.299 147 F C 2.585 177.965 175.800 -0.699 0.000 1.090 147 F CA 1.388 59.299 58.000 -0.147 0.000 1.392 147 F CB -0.737 38.425 39.000 0.270 0.000 1.053 147 F HN -0.109 nan 8.300 nan 0.000 0.521 148 R N 0.153 119.998 120.500 -1.091 0.000 2.115 148 R HA -0.049 4.292 4.340 0.000 0.000 0.226 148 R C 1.690 177.587 176.300 -0.671 0.000 1.100 148 R CA 0.855 56.008 56.100 -1.579 0.000 0.980 148 R CB 0.065 29.621 30.300 -1.240 0.000 0.875 148 R HN -0.044 nan 8.270 nan 0.000 0.445 149 R N -0.603 119.611 120.500 -0.477 0.000 2.427 149 R HA 0.223 4.563 4.340 0.000 0.000 0.262 149 R C 0.189 176.306 176.300 -0.306 0.000 0.943 149 R CA 0.231 56.144 56.100 -0.312 0.000 1.081 149 R CB 0.453 30.599 30.300 -0.256 0.000 1.166 149 R HN 0.141 nan 8.270 nan 0.000 0.534 150 S N 0.737 116.233 115.700 -0.340 0.000 2.475 150 S HA 0.449 4.919 4.470 0.000 0.000 0.281 150 S C 1.202 175.756 174.600 -0.077 0.000 1.198 150 S CA 0.084 58.117 58.200 -0.277 0.000 1.063 150 S CB 1.260 64.235 63.200 -0.374 0.000 0.972 150 S HN 0.491 nan 8.310 nan 0.000 0.486 151 K N 4.286 124.645 120.400 -0.069 0.000 2.367 151 K HA 0.367 4.687 4.320 0.000 0.000 0.194 151 K C 0.582 177.171 176.600 -0.017 0.000 1.027 151 K CA 0.281 56.555 56.287 -0.022 0.000 1.075 151 K CB -0.566 nan 32.500 nan 0.000 0.845 151 K HN 0.852 nan 8.250 nan 0.000 0.529 152 I N 1.856 122.407 120.570 -0.032 0.000 2.578 152 I HA 0.092 4.263 4.170 0.000 0.000 0.286 152 I C 2.011 178.059 176.117 -0.115 0.000 1.126 152 I CA -0.160 61.077 61.300 -0.105 0.000 1.380 152 I CB 0.457 38.344 38.000 -0.188 0.000 1.408 152 I HN 0.379 nan 8.210 nan 0.000 0.532 153 A N 6.494 129.261 122.820 -0.088 0.000 1.886 153 A HA -0.268 4.052 4.320 0.000 0.000 0.240 153 A C 2.177 179.749 177.584 -0.021 0.000 1.875 153 A CA 2.877 54.886 52.037 -0.047 0.000 0.760 153 A CB -1.120 nan 19.000 nan 0.000 0.849 153 A HN 0.601 nan 8.150 nan 0.000 0.505 154 V N -1.195 118.644 119.914 -0.126 0.000 2.295 154 V HA -0.248 3.872 4.120 0.000 0.000 0.246 154 V C 2.389 178.617 176.094 0.224 0.000 1.049 154 V CA 2.326 64.606 62.300 -0.033 0.000 1.024 154 V CB -1.038 30.692 31.823 -0.155 0.000 0.648 154 V HN 0.561 nan 8.190 nan 0.000 0.447 155 F N 1.360 121.455 119.950 0.242 0.000 2.186 155 F HA -0.074 4.454 4.527 0.000 0.000 0.299 155 F C 2.571 178.623 175.800 0.419 0.000 1.090 155 F CA 0.825 59.077 58.000 0.421 0.000 1.307 155 F CB -1.766 37.393 39.000 0.264 0.000 1.019 155 F HN 0.380 nan 8.300 nan 0.000 0.489 156 D N 0.314 120.960 120.400 0.409 0.000 2.117 156 D HA -0.201 4.440 4.640 0.000 0.000 0.197 156 D C 2.174 178.694 176.300 0.367 0.000 0.987 156 D CA 1.622 55.832 54.000 0.350 0.000 0.829 156 D CB -0.708 nan 40.800 nan 0.000 0.961 156 D HN 0.348 nan 8.370 nan 0.000 0.460 157 K N -0.917 119.654 120.400 0.286 0.000 2.057 157 K HA -0.068 4.253 4.320 0.000 0.000 0.207 157 K C 2.412 179.199 176.600 0.312 0.000 1.049 157 K CA 1.244 57.675 56.287 0.239 0.000 0.931 157 K CB -0.219 32.381 32.500 0.166 0.000 0.714 157 K HN 0.385 nan 8.250 nan 0.000 0.440 158 M N -0.413 119.428 119.600 0.401 0.000 2.117 158 M HA -0.189 4.291 4.480 0.000 0.000 0.262 158 M C 2.079 178.652 176.300 0.455 0.000 1.065 158 M CA 1.492 57.081 55.300 0.482 0.000 1.114 158 M CB -0.424 32.430 32.600 0.423 0.000 1.361 158 M HN 0.421 nan 8.290 nan 0.000 0.408 159 W N 1.063 122.543 121.300 0.299 0.000 2.381 159 W HA -0.167 4.494 4.660 0.000 0.000 0.301 159 W C 1.624 178.251 176.519 0.181 0.000 1.205 159 W CA 1.620 59.118 57.345 0.254 0.000 1.285 159 W CB -0.285 29.363 29.460 0.313 0.000 1.133 159 W HN 0.142 nan 8.180 nan 0.000 0.521 160 T N 0.383 114.977 114.554 0.067 0.000 2.833 160 T HA -0.294 4.056 4.350 0.000 0.000 0.269 160 T C 1.291 175.912 174.700 -0.131 0.000 1.054 160 T CA 1.943 63.992 62.100 -0.084 0.000 1.135 160 T CB -0.708 68.205 68.868 0.074 0.000 0.869 160 T HN 0.407 nan 8.240 nan 0.000 0.466 161 Y N 1.288 121.511 120.300 -0.127 0.000 2.184 161 Y HA 0.044 4.594 4.550 0.000 0.000 0.290 161 Y C 2.220 177.935 175.900 -0.308 0.000 1.129 161 Y CA 1.077 59.068 58.100 -0.181 0.000 1.144 161 Y CB -0.422 37.952 38.460 -0.144 0.000 0.995 161 Y HN 0.076 nan 8.280 nan 0.000 0.513 162 M N 0.562 119.763 119.600 -0.665 0.000 2.086 162 M HA -0.199 4.281 4.480 0.000 0.000 0.261 162 M C 2.662 178.567 176.300 -0.659 0.000 1.067 162 M CA 2.352 57.154 55.300 -0.830 0.000 1.116 162 M CB -0.611 31.734 32.600 -0.424 0.000 1.348 162 M HN 0.364 nan 8.290 nan 0.000 0.407 163 R N 0.271 120.325 120.500 -0.744 0.000 2.103 163 R HA -0.115 4.225 4.340 0.000 0.000 0.242 163 R C 1.862 177.960 176.300 -0.337 0.000 1.142 163 R CA 2.421 58.123 56.100 -0.663 0.000 0.960 163 R CB -1.912 27.738 30.300 -1.083 0.000 0.858 163 R HN 0.515 nan 8.270 nan 0.000 0.439 164 S N -0.231 115.248 115.700 -0.368 0.000 2.556 164 S HA 0.477 4.947 4.470 0.000 0.000 0.216 164 S C 0.997 175.431 174.600 -0.277 0.000 0.970 164 S CA 0.021 58.070 58.200 -0.251 0.000 0.912 164 S CB 0.252 63.336 63.200 -0.192 0.000 0.790 164 S HN 0.930 nan 8.310 nan 0.000 0.504 165 A N 1.878 124.428 122.820 -0.450 0.000 2.565 165 A HA 0.440 4.760 4.320 0.000 0.000 0.237 165 A C 0.460 177.893 177.584 -0.253 0.000 1.053 165 A CA 0.587 52.337 52.037 -0.479 0.000 0.755 165 A CB -0.211 nan 19.000 nan 0.000 0.980 165 A HN 0.509 nan 8.150 nan 0.000 0.506 166 E N 3.219 123.313 120.200 -0.176 0.000 2.281 166 E HA 0.579 4.929 4.350 0.000 0.000 0.266 166 E C -2.308 174.250 176.600 -0.071 0.000 0.893 166 E CA -1.490 54.849 56.400 -0.101 0.000 0.798 166 E CB 0.033 nan 29.700 nan 0.000 1.245 166 E HN 0.833 nan 8.360 nan 0.000 0.410 167 P HA 0.327 nan 4.420 nan 0.000 0.271 167 P C 0.280 177.524 177.300 -0.093 0.000 1.244 167 P CA -0.481 62.581 63.100 -0.063 0.000 0.793 167 P CB 0.885 32.553 31.700 -0.052 0.000 0.984 168 S N -0.280 115.381 115.700 -0.066 0.000 2.549 168 S HA 0.075 4.545 4.470 0.000 0.000 0.286 168 S C 0.938 175.466 174.600 -0.120 0.000 1.314 168 S CA -0.367 57.796 58.200 -0.061 0.000 1.062 168 S CB -0.074 63.159 63.200 0.055 0.000 0.865 168 S HN 0.332 nan 8.310 nan 0.000 0.498 169 V N 3.143 122.889 119.914 -0.280 0.000 3.621 169 V HA 0.460 4.581 4.120 0.000 0.000 0.285 169 V C -0.005 175.975 176.094 -0.189 0.000 1.346 169 V CA -0.243 61.926 62.300 -0.218 0.000 1.104 169 V CB -1.157 30.484 31.823 -0.303 0.000 0.913 169 V HN 0.609 nan 8.190 nan 0.000 0.432 170 F N 1.640 121.654 119.950 0.107 0.000 2.377 170 F HA 0.721 5.248 4.527 0.000 0.000 0.328 170 F C 0.283 176.157 175.800 0.123 0.000 1.094 170 F CA -0.787 57.309 58.000 0.160 0.000 1.093 170 F CB 1.677 40.753 39.000 0.127 0.000 1.214 170 F HN 0.038 nan 8.300 nan 0.000 0.518 171 V N -0.506 119.630 119.914 0.369 0.000 2.914 171 V HA 0.578 4.699 4.120 0.000 0.000 0.314 171 V C 0.457 176.675 176.094 0.207 0.000 1.084 171 V CA -0.941 61.482 62.300 0.204 0.000 0.963 171 V CB 1.671 33.557 31.823 0.106 0.000 1.025 171 V HN 0.620 nan 8.190 nan 0.000 0.432 172 R N 0.669 121.249 120.500 0.134 0.000 2.119 172 R HA 0.206 4.547 4.340 0.000 0.000 0.222 172 R C 1.057 177.442 176.300 0.141 0.000 1.088 172 R CA 1.232 57.406 56.100 0.124 0.000 0.984 172 R CB -0.772 29.575 30.300 0.079 0.000 0.884 172 R HN 1.136 nan 8.270 nan 0.000 0.447 173 T N -4.698 109.933 114.554 0.129 0.000 2.896 173 T HA 0.296 4.646 4.350 0.000 0.000 0.297 173 T C 0.964 175.760 174.700 0.160 0.000 1.108 173 T CA -0.325 61.864 62.100 0.148 0.000 1.004 173 T CB 1.987 70.912 68.868 0.095 0.000 1.159 173 T HN -0.025 nan 8.240 nan 0.000 0.499 174 T N 1.292 115.978 114.554 0.221 0.000 2.746 174 T HA -0.050 4.300 4.350 0.000 0.000 0.267 174 T C 2.398 177.159 174.700 0.102 0.000 1.039 174 T CA 1.657 63.908 62.100 0.252 0.000 1.142 174 T CB -0.817 68.238 68.868 0.312 0.000 0.866 174 T HN 0.854 nan 8.240 nan 0.000 0.444 175 A N 1.383 124.260 122.820 0.094 0.000 1.940 175 A HA -0.194 4.126 4.320 0.000 0.000 0.219 175 A C 2.215 179.791 177.584 -0.013 0.000 1.176 175 A CA 2.012 54.080 52.037 0.052 0.000 0.631 175 A CB -0.623 18.412 19.000 0.059 0.000 0.814 175 A HN 0.634 nan 8.150 nan 0.000 0.446 176 E N -0.646 119.536 120.200 -0.029 0.000 2.106 176 E HA -0.093 4.258 4.350 0.000 0.000 0.192 176 E C 2.048 178.533 176.600 -0.191 0.000 0.984 176 E CA 0.933 57.287 56.400 -0.076 0.000 0.806 176 E CB -0.380 29.297 29.700 -0.040 0.000 0.750 176 E HN 0.524 nan 8.360 nan 0.000 0.458 177 G N 0.490 109.082 108.800 -0.348 0.000 2.402 177 G HA2 -0.201 3.759 3.960 0.000 0.000 0.216 177 G HA3 -0.201 3.759 3.960 0.000 0.000 0.216 177 G C 1.634 176.221 174.900 -0.521 0.000 1.162 177 G CA 0.860 45.452 45.100 -0.847 0.000 0.777 177 G HN 0.215 nan 8.290 nan 0.000 0.539 178 V N 1.589 121.342 119.914 -0.268 0.000 2.358 178 V HA -0.099 4.022 4.120 0.000 0.000 0.246 178 V C 3.310 179.394 176.094 -0.017 0.000 1.047 178 V CA 1.931 64.209 62.300 -0.036 0.000 1.035 178 V CB -0.856 30.998 31.823 0.052 0.000 0.658 178 V HN 0.453 nan 8.190 nan 0.000 0.452 179 A N -0.041 122.752 122.820 -0.046 0.000 1.972 179 A HA -0.240 4.081 4.320 0.000 0.000 0.219 179 A C 2.402 179.956 177.584 -0.051 0.000 1.169 179 A CA 1.973 53.990 52.037 -0.033 0.000 0.635 179 A CB -0.542 18.436 19.000 -0.036 0.000 0.810 179 A HN 0.492 nan 8.150 nan 0.000 0.446 180 R N -0.567 119.868 120.500 -0.109 0.000 2.092 180 R HA -0.059 4.281 4.340 0.000 0.000 0.231 180 R C 1.895 178.191 176.300 -0.006 0.000 1.119 180 R CA 1.539 57.534 56.100 -0.175 0.000 0.970 180 R CB -0.321 29.698 30.300 -0.469 0.000 0.864 180 R HN 0.296 nan 8.270 nan 0.000 0.440 181 V N 0.917 120.923 119.914 0.154 0.000 2.307 181 V HA -0.221 3.899 4.120 0.000 0.000 0.245 181 V C 2.330 178.499 176.094 0.125 0.000 1.045 181 V CA 1.913 64.364 62.300 0.252 0.000 1.024 181 V CB -0.456 31.508 31.823 0.235 0.000 0.651 181 V HN 0.372 nan 8.190 nan 0.000 0.449 182 R N 0.380 120.924 120.500 0.074 0.000 2.120 182 R HA -0.127 4.213 4.340 0.000 0.000 0.234 182 R C 2.274 178.595 176.300 0.034 0.000 1.123 182 R CA 1.771 57.900 56.100 0.048 0.000 0.975 182 R CB -0.316 30.003 30.300 0.033 0.000 0.866 182 R HN 0.563 nan 8.270 nan 0.000 0.446 183 K N 0.442 120.855 120.400 0.021 0.000 2.374 183 K HA 0.055 4.376 4.320 0.000 0.000 0.196 183 K C 1.467 178.076 176.600 0.016 0.000 1.023 183 K CA 0.797 57.089 56.287 0.010 0.000 1.103 183 K CB 0.235 32.728 32.500 -0.010 0.000 0.848 183 K HN 0.303 nan 8.250 nan 0.000 0.528 184 S N -0.187 115.537 115.700 0.040 0.000 2.603 184 S HA 0.036 4.506 4.470 0.000 0.000 0.220 184 S C 0.734 175.370 174.600 0.061 0.000 0.967 184 S CA 0.781 59.016 58.200 0.058 0.000 0.920 184 S CB -0.433 62.841 63.200 0.124 0.000 0.773 184 S HN 0.402 nan 8.310 nan 0.000 0.529 185 K N 0.031 120.461 120.400 0.050 0.000 3.069 185 K HA -0.134 4.186 4.320 0.000 0.000 0.267 185 K C 1.146 177.777 176.600 0.051 0.000 1.082 185 K CA 1.021 57.333 56.287 0.042 0.000 0.782 185 K CB -2.836 29.683 32.500 0.032 0.000 1.230 185 K HN 1.922 nan 8.250 nan 0.000 0.488 186 G N -0.765 108.075 108.800 0.067 0.000 2.162 186 G HA2 -0.352 3.608 3.960 0.000 0.000 0.260 186 G HA3 -0.352 3.608 3.960 0.000 0.000 0.260 186 G C 0.600 175.547 174.900 0.078 0.000 0.976 186 G CA 0.520 45.660 45.100 0.067 0.000 0.655 186 G HN 0.421 nan 8.290 nan 0.000 0.533 187 K N -0.855 119.605 120.400 0.100 0.000 2.404 187 K HA 0.272 4.592 4.320 0.000 0.000 0.194 187 K C -0.084 176.631 176.600 0.192 0.000 1.023 187 K CA -0.099 56.255 56.287 0.113 0.000 1.094 187 K CB 0.247 32.801 32.500 0.090 0.000 0.841 187 K HN 0.605 nan 8.250 nan 0.000 0.523 188 Y N 0.055 120.393 120.300 0.062 0.000 2.396 188 Y HA 0.481 5.031 4.550 0.000 0.000 0.332 188 Y C -1.355 174.615 175.900 0.117 0.000 1.034 188 Y CA -1.261 56.892 58.100 0.090 0.000 1.057 188 Y CB 1.442 39.939 38.460 0.062 0.000 1.220 188 Y HN -0.028 nan 8.280 nan 0.000 0.440 189 A N 4.823 127.404 122.820 -0.399 0.000 2.337 189 A HA 0.693 5.014 4.320 0.000 0.000 0.331 189 A C -2.390 174.926 177.584 -0.448 0.000 1.137 189 A CA -0.566 51.325 52.037 -0.244 0.000 0.807 189 A CB 0.953 19.875 19.000 -0.130 0.000 1.250 189 A HN 0.711 nan 8.150 nan 0.000 0.468 190 Y N 1.151 121.299 120.300 -0.253 0.000 2.391 190 Y HA 0.594 5.145 4.550 0.001 0.000 0.341 190 Y C -1.158 174.733 175.900 -0.016 0.000 0.965 190 Y CA -1.176 56.852 58.100 -0.120 0.000 1.067 190 Y CB 1.470 39.997 38.460 0.111 0.000 1.199 190 Y HN 0.563 nan 8.280 nan 0.000 0.450 191 L N 7.958 128.912 121.223 -0.448 0.000 2.260 191 L HA 0.592 4.933 4.340 0.000 0.000 0.289 191 L C -0.584 175.929 176.870 -0.595 0.000 1.057 191 L CA -0.379 54.248 54.840 -0.354 0.000 0.811 191 L CB 0.561 42.542 42.059 -0.130 0.000 1.184 191 L HN 0.683 nan 8.230 nan 0.000 0.429 192 L N -0.017 120.988 121.223 -0.363 0.000 2.600 192 L HA 0.610 4.950 4.340 0.000 0.000 0.257 192 L C -0.969 175.841 176.870 -0.101 0.000 1.048 192 L CA -1.112 53.580 54.840 -0.247 0.000 0.869 192 L CB 1.898 43.856 42.059 -0.168 0.000 1.482 192 L HN 0.346 nan 8.230 nan 0.000 0.408 193 E N 0.758 120.936 120.200 -0.037 0.000 2.384 193 E HA 0.076 4.426 4.350 0.000 0.000 0.266 193 E C 0.966 177.591 176.600 0.042 0.000 1.012 193 E CA 0.469 56.855 56.400 -0.024 0.000 0.901 193 E CB 1.319 31.034 29.700 0.026 0.000 0.967 193 E HN 0.752 nan 8.360 nan 0.000 0.435 194 S N 1.976 117.666 115.700 -0.018 0.000 2.392 194 S HA -0.300 4.171 4.470 0.000 0.000 0.232 194 S C 1.916 176.583 174.600 0.112 0.000 1.041 194 S CA 2.004 60.213 58.200 0.015 0.000 1.026 194 S CB -0.929 62.236 63.200 -0.057 0.000 0.845 194 S HN 0.729 nan 8.310 nan 0.000 0.465 195 T N 0.593 115.231 114.554 0.141 0.000 2.652 195 T HA -0.079 4.271 4.350 0.000 0.000 0.267 195 T C 1.768 176.834 174.700 0.611 0.000 1.039 195 T CA 1.669 63.964 62.100 0.324 0.000 1.153 195 T CB -0.624 68.475 68.868 0.384 0.000 0.863 195 T HN 0.308 nan 8.240 nan 0.000 0.428 196 M N 1.981 121.879 119.600 0.498 0.000 2.132 196 M HA 0.077 4.557 4.480 0.000 0.000 0.263 196 M C 2.308 178.847 176.300 0.399 0.000 1.065 196 M CA 1.056 56.634 55.300 0.464 0.000 1.122 196 M CB -1.061 31.772 32.600 0.389 0.000 1.365 196 M HN 0.216 nan 8.290 nan 0.000 0.411 197 N N 0.769 119.648 118.700 0.298 0.000 2.043 197 N HA -0.212 4.528 4.740 0.000 0.000 0.193 197 N C 1.546 177.193 175.510 0.228 0.000 1.037 197 N CA 1.939 55.124 53.050 0.226 0.000 0.851 197 N CB -0.213 38.360 38.487 0.143 0.000 1.027 197 N HN 0.636 nan 8.380 nan 0.000 0.422 198 E N -1.407 118.956 120.200 0.272 0.000 2.268 198 E HA -0.218 4.132 4.350 0.000 0.000 0.195 198 E C 1.859 178.674 176.600 0.359 0.000 0.995 198 E CA 0.729 57.293 56.400 0.274 0.000 0.836 198 E CB -0.637 29.205 29.700 0.237 0.000 0.763 198 E HN 0.578 nan 8.360 nan 0.000 0.491 199 Y N 2.111 122.600 120.300 0.314 0.000 2.184 199 Y HA -0.115 4.435 4.550 0.000 0.000 0.290 199 Y C 2.134 178.045 175.900 0.018 0.000 1.129 199 Y CA 1.232 59.349 58.100 0.029 0.000 1.144 199 Y CB -0.087 38.185 38.460 -0.314 0.000 0.995 199 Y HN -0.082 nan 8.280 nan 0.000 0.513 200 I N 1.043 121.592 120.570 -0.034 0.000 2.361 200 I HA -0.257 3.913 4.170 0.000 0.000 0.251 200 I C 2.373 178.435 176.117 -0.091 0.000 1.133 200 I CA 1.700 62.934 61.300 -0.111 0.000 1.413 200 I CB -1.375 36.682 38.000 0.096 0.000 1.073 200 I HN 0.444 nan 8.210 nan 0.000 0.424 201 E N 0.676 120.874 120.200 -0.004 0.000 2.204 201 E HA -0.216 4.135 4.350 0.000 0.000 0.195 201 E C 1.127 177.710 176.600 -0.029 0.000 0.990 201 E CA 0.905 57.311 56.400 0.010 0.000 0.821 201 E CB 0.246 29.980 29.700 0.057 0.000 0.750 201 E HN 0.393 nan 8.360 nan 0.000 0.477 202 Q N 0.540 120.292 119.800 -0.080 0.000 2.211 202 Q HA 0.211 4.551 4.340 0.000 0.000 0.231 202 Q C -0.497 175.404 176.000 -0.165 0.000 0.865 202 Q CA 0.143 55.894 55.803 -0.086 0.000 0.997 202 Q CB 0.710 29.430 28.738 -0.030 0.000 1.101 202 Q HN 0.133 nan 8.270 nan 0.000 0.468 203 R N 0.231 120.616 120.500 -0.190 0.000 2.686 203 R HA 0.401 4.742 4.340 0.000 0.000 0.283 203 R C -0.339 175.904 176.300 -0.096 0.000 0.978 203 R CA -0.804 55.185 56.100 -0.186 0.000 0.897 203 R CB 2.106 32.211 30.300 -0.324 0.000 1.192 203 R HN -0.031 nan 8.270 nan 0.000 0.457 204 K N 2.549 122.912 120.400 -0.061 0.000 2.469 204 K HA 0.022 4.342 4.320 0.000 0.000 0.274 204 K C -1.350 175.237 176.600 -0.022 0.000 0.983 204 K CA -0.725 55.544 56.287 -0.030 0.000 0.974 204 K CB 0.447 32.937 32.500 -0.017 0.000 0.913 204 K HN 0.345 nan 8.250 nan 0.000 0.493 205 P HA 0.042 nan 4.420 nan 0.000 0.263 205 P C -0.695 176.603 177.300 -0.004 0.000 1.386 205 P CA 0.033 63.130 63.100 -0.004 0.000 0.797 205 P CB -0.495 31.207 31.700 0.003 0.000 1.381 206 c N 0.948 119.540 118.600 -0.013 0.000 4.235 206 c HA -0.125 4.446 4.570 0.000 0.000 0.301 206 c C 1.119 175.211 174.090 0.004 0.000 1.409 206 c CA 0.954 57.278 56.329 -0.009 0.000 2.024 206 c CB -3.129 39.376 42.510 -0.008 0.000 1.286 206 c HN 0.529 nan 8.230 nan 0.000 0.746 207 D N -0.366 120.040 120.400 0.010 0.000 2.440 207 D HA 0.176 4.816 4.640 0.000 0.000 0.216 207 D C 0.526 176.843 176.300 0.029 0.000 1.150 207 D CA 0.781 54.793 54.000 0.019 0.000 0.832 207 D CB 0.087 40.899 40.800 0.020 0.000 0.992 207 D HN 0.711 nan 8.370 nan 0.000 0.502 208 T N -1.887 112.686 114.554 0.031 0.000 2.916 208 T HA 0.742 5.092 4.350 0.000 0.000 0.292 208 T C -0.087 174.639 174.700 0.042 0.000 1.064 208 T CA -0.985 61.142 62.100 0.046 0.000 1.011 208 T CB 2.346 71.253 68.868 0.066 0.000 1.152 208 T HN 0.236 nan 8.240 nan 0.000 0.510 209 M N -0.298 119.331 119.600 0.049 0.000 2.534 209 M HA 0.579 5.060 4.480 0.000 0.000 0.280 209 M C -1.413 174.915 176.300 0.047 0.000 1.217 209 M CA -1.083 54.243 55.300 0.044 0.000 0.893 209 M CB 2.358 34.977 32.600 0.031 0.000 1.730 209 M HN 0.687 nan 8.290 nan 0.000 0.483 210 K N 2.475 122.903 120.400 0.046 0.000 2.258 210 K HA 0.609 4.930 4.320 0.000 0.000 0.284 210 K C -1.134 175.477 176.600 0.020 0.000 1.051 210 K CA -0.576 55.734 56.287 0.037 0.000 0.923 210 K CB 1.011 33.537 32.500 0.043 0.000 1.046 210 K HN 0.696 nan 8.250 nan 0.000 0.474 211 V N 0.819 120.738 119.914 0.009 0.000 2.680 211 V HA 0.857 4.977 4.120 0.000 0.000 0.309 211 V C 0.219 176.310 176.094 -0.005 0.000 1.052 211 V CA -0.046 62.254 62.300 0.001 0.000 0.908 211 V CB 0.695 32.515 31.823 -0.004 0.000 1.001 211 V HN 1.087 nan 8.190 nan 0.000 0.431 212 G N 2.219 111.017 108.800 -0.004 0.000 2.829 212 G HA2 0.334 4.294 3.960 0.000 0.000 0.628 212 G HA3 0.334 4.294 3.960 0.000 0.000 0.628 212 G C 0.164 175.061 174.900 -0.006 0.000 1.412 212 G CA -0.121 44.977 45.100 -0.003 0.000 0.864 212 G HN 1.980 nan 8.290 nan 0.000 0.544 213 G N -0.422 108.376 108.800 -0.003 0.000 2.547 213 G HA2 0.539 4.499 3.960 0.000 0.000 0.291 213 G HA3 0.539 4.499 3.960 0.000 0.000 0.291 213 G C 0.147 175.032 174.900 -0.026 0.000 1.211 213 G CA -0.204 44.888 45.100 -0.014 0.000 0.950 213 G HN 0.865 nan 8.290 nan 0.000 0.504 214 N N -0.707 117.962 118.700 -0.051 0.000 2.479 214 N HA 0.072 4.812 4.740 0.000 0.000 0.257 214 N C 1.072 176.530 175.510 -0.086 0.000 1.232 214 N CA -0.528 52.466 53.050 -0.093 0.000 0.920 214 N CB 1.454 39.868 38.487 -0.121 0.000 1.105 214 N HN 0.144 nan 8.380 nan 0.000 0.444 215 L N 0.561 121.682 121.223 -0.169 0.000 2.313 215 L HA 0.046 4.386 4.340 0.000 0.000 0.214 215 L C 0.498 177.266 176.870 -0.170 0.000 1.119 215 L CA 1.163 55.903 54.840 -0.166 0.000 0.809 215 L CB -0.660 41.106 42.059 -0.489 0.000 0.933 215 L HN 0.679 nan 8.230 nan 0.000 0.449 216 D N -4.075 116.169 120.400 -0.259 0.000 2.692 216 D HA 0.367 5.007 4.640 0.000 0.000 0.303 216 D C -0.893 175.301 176.300 -0.178 0.000 1.278 216 D CA -0.701 53.191 54.000 -0.181 0.000 0.852 216 D CB 0.999 41.655 40.800 -0.240 0.000 1.375 216 D HN -0.270 nan 8.370 nan 0.000 0.453 217 S N -0.733 114.882 115.700 -0.142 0.000 2.707 217 S HA 0.640 5.110 4.470 0.000 0.000 0.303 217 S C -0.562 173.936 174.600 -0.169 0.000 1.132 217 S CA -0.953 57.155 58.200 -0.154 0.000 1.046 217 S CB 1.026 64.158 63.200 -0.113 0.000 1.004 217 S HN 0.619 nan 8.310 nan 0.000 0.483 218 K N 1.087 121.352 120.400 -0.225 0.000 2.234 218 K HA 0.886 5.206 4.320 0.000 0.000 0.263 218 K C -0.431 175.978 176.600 -0.320 0.000 1.006 218 K CA -1.261 54.880 56.287 -0.242 0.000 0.854 218 K CB 1.035 33.393 32.500 -0.236 0.000 1.497 218 K HN 0.575 nan 8.250 nan 0.000 0.417 219 G N -0.327 108.267 108.800 -0.343 0.000 2.690 219 G HA2 0.550 4.510 3.960 0.000 0.000 0.291 219 G HA3 0.550 4.510 3.960 0.000 0.000 0.291 219 G C -1.959 172.703 174.900 -0.396 0.000 1.403 219 G CA -0.582 44.263 45.100 -0.426 0.000 0.864 219 G HN 0.289 nan 8.290 nan 0.000 0.480 220 Y N -0.341 119.666 120.300 -0.488 0.000 2.334 220 Y HA 0.702 5.252 4.550 0.000 0.000 0.328 220 Y C 0.894 176.480 175.900 -0.525 0.000 1.130 220 Y CA -0.923 56.840 58.100 -0.562 0.000 1.163 220 Y CB 2.071 39.991 38.460 -0.901 0.000 1.207 220 Y HN 0.719 nan 8.280 nan 0.000 0.471 221 G N 2.100 110.969 108.800 0.116 0.000 2.612 221 G HA2 0.610 4.570 3.960 0.000 0.000 0.298 221 G HA3 0.610 4.570 3.960 0.000 0.000 0.298 221 G C -1.397 173.881 174.900 0.631 0.000 1.336 221 G CA -0.926 44.414 45.100 0.400 0.000 0.953 221 G HN 0.551 nan 8.290 nan 0.000 0.482 222 I N 1.541 122.422 120.570 0.518 0.000 2.396 222 I HA 0.403 4.573 4.170 0.000 0.000 0.289 222 I C 0.809 177.009 176.117 0.137 0.000 1.056 222 I CA -0.175 61.290 61.300 0.274 0.000 1.365 222 I CB 1.348 39.436 38.000 0.147 0.000 1.407 222 I HN 0.508 nan 8.210 nan 0.000 0.509 223 A N 5.202 128.005 122.820 -0.027 0.000 2.325 223 A HA 0.856 5.177 4.320 0.000 0.000 0.333 223 A C -0.094 177.349 177.584 -0.236 0.000 1.155 223 A CA -0.385 51.471 52.037 -0.302 0.000 0.814 223 A CB 1.112 19.742 19.000 -0.616 0.000 1.206 223 A HN 0.715 nan 8.150 nan 0.000 0.482 224 T N -0.119 114.275 114.554 -0.265 0.000 2.896 224 T HA 0.770 5.120 4.350 0.000 0.000 0.297 224 T C -3.203 171.359 174.700 -0.229 0.000 1.108 224 T CA -1.912 60.067 62.100 -0.202 0.000 1.004 224 T CB 1.800 70.586 68.868 -0.137 0.000 1.159 224 T HN 0.438 nan 8.240 nan 0.000 0.499 225 P HA 0.245 nan 4.420 nan 0.000 0.272 225 P C -0.503 176.699 177.300 -0.163 0.000 1.223 225 P CA -0.494 62.488 63.100 -0.198 0.000 0.784 225 P CB 0.526 32.128 31.700 -0.164 0.000 0.923 226 K N 1.520 121.822 120.400 -0.163 0.000 2.511 226 K HA 0.233 4.553 4.320 0.000 0.000 0.280 226 K C 1.450 177.996 176.600 -0.090 0.000 1.008 226 K CA 1.761 57.975 56.287 -0.121 0.000 1.050 226 K CB -1.163 31.267 32.500 -0.116 0.000 0.889 226 K HN 0.804 nan 8.250 nan 0.000 0.484 227 G N 2.034 110.792 108.800 -0.070 0.000 2.148 227 G HA2 -0.294 3.667 3.960 0.000 0.000 0.254 227 G HA3 -0.294 3.667 3.960 0.000 0.000 0.254 227 G C 0.166 175.034 174.900 -0.054 0.000 0.981 227 G CA 0.434 45.503 45.100 -0.053 0.000 0.670 227 G HN 0.733 nan 8.290 nan 0.000 0.528 228 S N 0.258 115.917 115.700 -0.068 0.000 2.549 228 S HA 0.454 4.924 4.470 0.000 0.000 0.283 228 S C 1.979 176.550 174.600 -0.048 0.000 1.320 228 S CA 0.882 59.041 58.200 -0.069 0.000 1.058 228 S CB 0.784 63.930 63.200 -0.090 0.000 0.882 228 S HN 1.486 nan 8.310 nan 0.000 0.498 229 S N 4.922 120.596 115.700 -0.044 0.000 2.474 229 S HA -0.031 4.439 4.470 0.000 0.000 0.235 229 S C 1.530 176.122 174.600 -0.014 0.000 0.997 229 S CA 0.685 58.870 58.200 -0.025 0.000 0.949 229 S CB -0.498 62.688 63.200 -0.022 0.000 0.766 229 S HN 0.742 nan 8.310 nan 0.000 0.517 230 L N 0.983 122.187 121.223 -0.032 0.000 2.375 230 L HA 0.243 4.583 4.340 0.000 0.000 0.215 230 L C 2.872 179.749 176.870 0.012 0.000 1.108 230 L CA 0.486 55.322 54.840 -0.007 0.000 0.830 230 L CB -1.180 40.836 42.059 -0.071 0.000 0.959 230 L HN 0.453 nan 8.230 nan 0.000 0.457 231 G N 1.214 110.006 108.800 -0.013 0.000 2.599 231 G HA2 -0.435 3.526 3.960 0.000 0.000 0.219 231 G HA3 -0.435 3.526 3.960 0.000 0.000 0.219 231 G C 1.317 176.228 174.900 0.019 0.000 1.193 231 G CA 1.626 46.723 45.100 -0.005 0.000 0.778 231 G HN 0.418 nan 8.290 nan 0.000 0.589 232 N N 1.086 119.797 118.700 0.019 0.000 2.069 232 N HA -0.016 4.725 4.740 0.000 0.000 0.191 232 N C 2.382 177.915 175.510 0.038 0.000 1.031 232 N CA 2.142 55.207 53.050 0.026 0.000 0.852 232 N CB -0.474 38.026 38.487 0.021 0.000 1.018 232 N HN 0.302 nan 8.380 nan 0.000 0.423 233 A N 0.158 123.008 122.820 0.050 0.000 1.898 233 A HA -0.065 4.256 4.320 0.000 0.000 0.216 233 A C 2.453 180.078 177.584 0.067 0.000 1.181 233 A CA 1.906 53.980 52.037 0.063 0.000 0.620 233 A CB -1.148 17.903 19.000 0.085 0.000 0.819 233 A HN 0.361 nan 8.150 nan 0.000 0.442 234 V N -0.851 119.111 119.914 0.080 0.000 2.427 234 V HA -0.233 3.888 4.120 0.000 0.000 0.248 234 V C 2.018 178.145 176.094 0.055 0.000 1.051 234 V CA 2.643 64.989 62.300 0.076 0.000 1.048 234 V CB -1.368 30.508 31.823 0.089 0.000 0.666 234 V HN 0.562 nan 8.190 nan 0.000 0.456 235 N N 0.897 119.630 118.700 0.055 0.000 2.120 235 N HA -0.083 4.657 4.740 0.000 0.000 0.188 235 N C 1.663 177.197 175.510 0.041 0.000 1.024 235 N CA 2.094 55.178 53.050 0.057 0.000 0.852 235 N CB -0.480 38.039 38.487 0.053 0.000 1.003 235 N HN 0.583 nan 8.380 nan 0.000 0.424 236 L N -0.432 120.810 121.223 0.031 0.000 2.141 236 L HA 0.027 4.367 4.340 0.000 0.000 0.209 236 L C 2.375 179.242 176.870 -0.005 0.000 1.094 236 L CA 0.932 55.784 54.840 0.019 0.000 0.763 236 L CB -0.495 41.579 42.059 0.026 0.000 0.908 236 L HN 0.233 nan 8.230 nan 0.000 0.437 237 A N -0.281 122.531 122.820 -0.013 0.000 1.898 237 A HA -0.111 4.209 4.320 0.000 0.000 0.216 237 A C 2.341 179.861 177.584 -0.106 0.000 1.181 237 A CA 1.397 53.382 52.037 -0.088 0.000 0.620 237 A CB -0.673 18.291 19.000 -0.061 0.000 0.819 237 A HN 0.161 nan 8.150 nan 0.000 0.442 238 V N 0.252 120.151 119.914 -0.024 0.000 2.343 238 V HA -0.253 3.867 4.120 0.000 0.000 0.247 238 V C 2.553 178.657 176.094 0.016 0.000 1.051 238 V CA 1.932 64.244 62.300 0.021 0.000 1.036 238 V CB -0.725 31.162 31.823 0.107 0.000 0.654 238 V HN 0.571 nan 8.190 nan 0.000 0.451 239 L N -0.338 120.892 121.223 0.010 0.000 2.083 239 L HA -0.208 4.132 4.340 0.000 0.000 0.209 239 L C 2.555 179.414 176.870 -0.018 0.000 1.083 239 L CA 1.849 56.693 54.840 0.008 0.000 0.752 239 L CB -0.578 41.487 42.059 0.011 0.000 0.899 239 L HN 0.311 nan 8.230 nan 0.000 0.433 240 K N 0.646 121.013 120.400 -0.056 0.000 2.025 240 K HA -0.148 4.172 4.320 0.000 0.000 0.207 240 K C 2.149 178.687 176.600 -0.103 0.000 1.049 240 K CA 1.149 57.385 56.287 -0.085 0.000 0.933 240 K CB -0.039 32.374 32.500 -0.146 0.000 0.714 240 K HN 0.188 nan 8.250 nan 0.000 0.438 241 L N 0.945 122.081 121.223 -0.145 0.000 2.046 241 L HA -0.205 4.135 4.340 0.000 0.000 0.208 241 L C 2.370 179.227 176.870 -0.021 0.000 1.077 241 L CA 1.220 55.996 54.840 -0.106 0.000 0.747 241 L CB -0.663 41.327 42.059 -0.116 0.000 0.896 241 L HN 0.327 nan 8.230 nan 0.000 0.432 242 N N 0.462 119.167 118.700 0.007 0.000 2.120 242 N HA -0.200 4.540 4.740 0.000 0.000 0.188 242 N C 1.744 177.266 175.510 0.019 0.000 1.024 242 N CA 1.488 54.559 53.050 0.035 0.000 0.852 242 N CB 0.046 38.560 38.487 0.046 0.000 1.003 242 N HN 0.311 nan 8.380 nan 0.000 0.424 243 E N -0.303 119.901 120.200 0.007 0.000 2.150 243 E HA -0.119 4.232 4.350 0.000 0.000 0.193 243 E C 1.763 178.368 176.600 0.008 0.000 0.985 243 E CA 0.629 57.033 56.400 0.007 0.000 0.814 243 E CB -0.044 29.659 29.700 0.004 0.000 0.752 243 E HN 0.541 nan 8.360 nan 0.000 0.466 244 Q N -0.730 119.072 119.800 0.004 0.000 2.369 244 Q HA -0.024 4.316 4.340 0.000 0.000 0.206 244 Q C 1.180 177.190 176.000 0.018 0.000 0.963 244 Q CA 0.678 56.488 55.803 0.012 0.000 0.894 244 Q CB 0.448 29.192 28.738 0.010 0.000 0.965 244 Q HN 0.434 nan 8.270 nan 0.000 0.475 245 G N 0.440 109.252 108.800 0.020 0.000 2.175 245 G HA2 -0.262 3.698 3.960 0.000 0.000 0.244 245 G HA3 -0.262 3.698 3.960 0.000 0.000 0.244 245 G C 0.562 175.485 174.900 0.039 0.000 0.982 245 G CA 0.235 45.352 45.100 0.029 0.000 0.641 245 G HN 0.352 nan 8.290 nan 0.000 0.527 246 L N 0.518 121.759 121.223 0.031 0.000 2.046 246 L HA 0.089 4.429 4.340 0.000 0.000 0.208 246 L C 2.792 179.696 176.870 0.056 0.000 1.077 246 L CA 2.458 57.317 54.840 0.031 0.000 0.747 246 L CB -0.728 41.334 42.059 0.004 0.000 0.896 246 L HN 0.492 nan 8.230 nan 0.000 0.432 247 L N -0.523 120.747 121.223 0.079 0.000 2.083 247 L HA -0.233 4.108 4.340 0.000 0.000 0.209 247 L C 2.277 179.271 176.870 0.207 0.000 1.083 247 L CA 1.309 56.249 54.840 0.166 0.000 0.752 247 L CB -0.703 41.479 42.059 0.205 0.000 0.899 247 L HN 0.267 nan 8.230 nan 0.000 0.433 248 D N -0.003 120.473 120.400 0.128 0.000 2.183 248 D HA -0.160 4.480 4.640 0.000 0.000 0.203 248 D C 2.107 178.479 176.300 0.121 0.000 0.969 248 D CA 0.960 55.023 54.000 0.105 0.000 0.842 248 D CB 0.095 40.930 40.800 0.058 0.000 0.957 248 D HN 0.249 nan 8.370 nan 0.000 0.484 249 K N 0.629 121.093 120.400 0.107 0.000 2.002 249 K HA -0.057 4.263 4.320 0.000 0.000 0.209 249 K C 2.301 178.990 176.600 0.148 0.000 1.048 249 K CA 0.637 56.981 56.287 0.096 0.000 0.930 249 K CB -0.072 32.466 32.500 0.064 0.000 0.714 249 K HN 0.067 nan 8.250 nan 0.000 0.438 250 L N 0.759 122.098 121.223 0.194 0.000 2.083 250 L HA -0.192 4.148 4.340 0.000 0.000 0.209 250 L C 2.511 179.749 176.870 0.614 0.000 1.083 250 L CA 1.137 56.172 54.840 0.324 0.000 0.752 250 L CB -0.427 41.692 42.059 0.100 0.000 0.899 250 L HN 0.173 nan 8.230 nan 0.000 0.433 251 K N 0.699 121.427 120.400 0.546 0.000 2.026 251 K HA -0.155 4.165 4.320 0.000 0.000 0.208 251 K C 1.870 178.716 176.600 0.410 0.000 1.048 251 K CA 1.495 58.048 56.287 0.443 0.000 0.929 251 K CB -0.089 32.466 32.500 0.091 0.000 0.713 251 K HN 0.153 nan 8.250 nan 0.000 0.439 252 N N 0.776 119.626 118.700 0.249 0.000 2.188 252 N HA -0.150 4.590 4.740 0.000 0.000 0.184 252 N C 1.450 177.065 175.510 0.173 0.000 1.018 252 N CA 1.127 54.291 53.050 0.190 0.000 0.858 252 N CB -0.171 38.379 38.487 0.105 0.000 0.989 252 N HN 0.342 nan 8.380 nan 0.000 0.426 253 K N -0.196 120.274 120.400 0.117 0.000 2.026 253 K HA -0.135 4.185 4.320 0.000 0.000 0.208 253 K C 1.399 177.864 176.600 -0.226 0.000 1.048 253 K CA 1.303 57.515 56.287 -0.125 0.000 0.929 253 K CB -0.169 32.166 32.500 -0.274 0.000 0.713 253 K HN 0.187 nan 8.250 nan 0.000 0.439 254 W N -1.004 120.477 121.300 0.301 0.000 2.863 254 W HA 0.077 4.737 4.660 0.000 0.000 0.258 254 W C 1.825 178.435 176.519 0.151 0.000 1.298 254 W CA -0.597 56.865 57.345 0.194 0.000 1.451 254 W CB 0.138 29.674 29.460 0.127 0.000 1.107 254 W HN 0.199 nan 8.180 nan 0.000 0.641 255 W N -2.183 119.284 121.300 0.278 0.000 3.103 255 W HA -0.022 4.638 4.660 0.001 0.000 0.258 255 W C 2.692 179.305 176.519 0.156 0.000 1.001 255 W CA 1.282 58.785 57.345 0.263 0.000 1.940 255 W CB -1.221 28.356 29.460 0.195 0.000 1.116 255 W HN -0.122 nan 8.180 nan 0.000 0.600 256 Y N 1.473 121.984 120.300 0.353 0.000 2.092 256 Y HA -0.093 4.457 4.550 0.000 0.000 0.282 256 Y C 0.932 176.897 175.900 0.107 0.000 1.126 256 Y CA 1.428 59.640 58.100 0.187 0.000 1.111 256 Y CB -1.410 nan 38.460 nan 0.000 0.987 256 Y HN -0.219 nan 8.280 nan 0.000 0.489 257 D N 0.367 120.810 120.400 0.072 0.000 2.443 257 D HA 0.392 5.032 4.640 0.000 0.000 0.239 257 D C 1.094 177.396 176.300 0.003 0.000 1.136 257 D CA 1.633 55.640 54.000 0.011 0.000 0.879 257 D CB 0.821 41.596 40.800 -0.040 0.000 1.195 257 D HN 0.761 nan 8.370 nan 0.000 0.443 258 K N 0.124 120.519 120.400 -0.008 0.000 3.500 258 K HA -0.086 4.234 4.320 0.000 0.000 0.313 258 K C 0.782 177.392 176.600 0.016 0.000 1.338 258 K CA 1.192 57.477 56.287 -0.003 0.000 0.963 258 K CB -2.207 nan 32.500 nan 0.000 1.267 258 K HN 0.893 nan 8.250 nan 0.000 0.448 259 G N 0.789 109.604 108.800 0.025 0.000 2.406 259 G HA2 0.426 4.386 3.960 0.000 0.000 0.251 259 G HA3 0.426 4.386 3.960 0.000 0.000 0.251 259 G C 0.453 175.349 174.900 -0.007 0.000 1.271 259 G CA 0.370 45.476 45.100 0.010 0.000 0.859 259 G HN 0.997 nan 8.290 nan 0.000 0.540 260 E N 0.792 120.973 120.200 -0.030 0.000 2.609 260 E HA 0.269 4.619 4.350 0.000 0.000 0.208 260 E C -0.124 176.464 176.600 -0.020 0.000 1.013 260 E CA -0.564 55.823 56.400 -0.022 0.000 1.093 260 E CB -0.037 29.648 29.700 -0.025 0.000 1.129 260 E HN 0.282 nan 8.360 nan 0.000 0.450 261 c N 0.000 118.591 118.600 -0.015 0.000 2.653 261 c HA 0.000 4.570 4.570 0.000 0.000 0.325 261 c CA 0.000 56.324 56.329 -0.009 0.000 1.963 261 c CB 0.000 42.503 42.510 -0.012 0.000 2.134 261 c HN 0.000 nan 8.230 nan 0.000 0.568