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 3f7j_1_A DATA FIRST_RESID 1 DATA SEQUENCE MPTSLKDTVK LHNGVEMPWF GLGVFKVENG NEATESVKAA IKNGYRSIDT DATA SEQUENCE AAIYKNEEGV GIGIKESGVA REELFITSKV WNEDQGYETT LAAFEKSLER DATA SEQUENCE LQLDYLDLYL IHWPGKDKYK DTWRALEKLY KDGKIRAIGV SNFQVHHLEE DATA SEQUENCE LLKDAEIKPM VNQVEFHPRL TQKELRDYCK GQGIQLEAWS PLMQGQLLDN DATA SEQUENCE EVLTQIAEKH NKSVAQVILR WDLQHGVVTI PKSIKEHRII ENADIFDFEL DATA SEQUENCE SQEDMDKIDA LNKDERVGPN PDELLF 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 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.172 176.300 -0.213 0.000 1.140 1 M CA 0.000 55.146 55.300 -0.257 0.000 0.988 1 M CB 0.000 32.418 32.600 -0.303 0.000 1.302 2 P HA 0.099 nan 4.420 nan 0.000 0.266 2 P C 0.291 177.571 177.300 -0.033 0.000 1.180 2 P CA 1.230 64.247 63.100 -0.137 0.000 0.765 2 P CB 0.273 31.940 31.700 -0.055 0.000 0.806 3 T N -2.650 111.817 114.554 -0.145 0.000 3.001 3 T HA 0.260 4.616 4.350 0.011 0.000 0.251 3 T C 0.575 175.017 174.700 -0.431 0.000 1.040 3 T CA 0.541 62.562 62.100 -0.131 0.000 0.985 3 T CB -0.092 68.722 68.868 -0.089 0.000 1.011 3 T HN 0.647 nan 8.240 nan 0.000 0.509 4 S N -0.687 114.504 115.700 -0.848 0.000 2.643 4 S HA 0.504 4.981 4.470 0.011 0.000 0.270 4 S C 0.293 174.168 174.600 -1.207 0.000 1.166 4 S CA -0.878 56.617 58.200 -1.174 0.000 0.815 4 S CB 0.557 63.467 63.200 -0.483 0.000 1.139 4 S HN 0.066 nan 8.310 nan 0.000 0.472 5 L N 0.990 121.729 121.223 -0.808 0.000 2.362 5 L HA 0.022 4.369 4.340 0.011 0.000 0.219 5 L C 2.028 178.811 176.870 -0.145 0.000 1.134 5 L CA 0.754 55.380 54.840 -0.356 0.000 0.807 5 L CB -0.295 41.640 42.059 -0.207 0.000 0.927 5 L HN 0.612 nan 8.230 nan 0.000 0.447 6 K N -0.426 119.881 120.400 -0.155 0.000 2.296 6 K HA 0.017 4.344 4.320 0.011 0.000 0.200 6 K C 0.160 176.752 176.600 -0.014 0.000 1.048 6 K CA 0.332 56.587 56.287 -0.053 0.000 0.966 6 K CB -0.340 32.129 32.500 -0.053 0.000 0.754 6 K HN 0.239 nan 8.250 nan 0.000 0.466 7 D N 1.830 122.212 120.400 -0.030 0.000 2.423 7 D HA 0.011 4.658 4.640 0.011 0.000 0.238 7 D C 0.610 177.049 176.300 0.232 0.000 1.142 7 D CA 0.583 54.636 54.000 0.090 0.000 0.884 7 D CB 0.894 41.730 40.800 0.060 0.000 1.199 7 D HN 0.172 nan 8.370 nan 0.000 0.438 8 T N -2.269 112.413 114.554 0.213 0.000 2.901 8 T HA 0.603 4.959 4.350 0.011 0.000 0.293 8 T C -0.802 173.792 174.700 -0.177 0.000 1.084 8 T CA -0.936 61.146 62.100 -0.030 0.000 1.008 8 T CB 1.602 70.444 68.868 -0.043 0.000 1.170 8 T HN 0.111 nan 8.240 nan 0.000 0.509 9 V N 1.309 120.845 119.914 -0.631 0.000 2.555 9 V HA 0.567 4.694 4.120 0.011 0.000 0.302 9 V C -0.210 175.697 176.094 -0.312 0.000 1.038 9 V CA -0.999 60.963 62.300 -0.564 0.000 0.887 9 V CB 1.538 32.643 31.823 -1.196 0.000 0.991 9 V HN 1.027 nan 8.190 nan 0.000 0.434 10 K N 6.055 126.366 120.400 -0.148 0.000 2.349 10 K HA 0.399 4.725 4.320 0.011 0.000 0.288 10 K C -0.333 176.204 176.600 -0.104 0.000 1.058 10 K CA -0.287 55.946 56.287 -0.089 0.000 0.953 10 K CB 0.499 32.983 32.500 -0.027 0.000 0.997 10 K HN 0.637 nan 8.250 nan 0.000 0.477 11 L N 3.109 124.270 121.223 -0.105 0.000 2.479 11 L HA 0.074 4.421 4.340 0.011 0.000 0.248 11 L C 1.749 178.571 176.870 -0.080 0.000 1.205 11 L CA -0.330 54.436 54.840 -0.123 0.000 0.817 11 L CB 0.218 42.189 42.059 -0.147 0.000 1.162 11 L HN 0.799 nan 8.230 nan 0.000 0.486 12 H N -0.152 118.905 119.070 -0.023 0.000 2.518 12 H HA -0.113 4.452 4.556 0.015 0.000 0.289 12 H C 1.244 176.578 175.328 0.009 0.000 1.051 12 H CA 1.319 57.358 56.048 -0.014 0.000 1.280 12 H CB -0.539 29.208 29.762 -0.026 0.000 1.380 12 H HN 0.652 nan 8.280 nan 0.000 0.566 13 N N 0.001 118.676 118.700 -0.042 0.000 2.322 13 N HA 0.088 4.834 4.740 0.011 0.000 0.194 13 N C 1.365 176.910 175.510 0.058 0.000 1.126 13 N CA 0.552 53.647 53.050 0.076 0.000 0.845 13 N CB 0.124 38.652 38.487 0.069 0.000 0.976 13 N HN 0.633 nan 8.380 nan 0.000 0.475 14 G N -0.610 108.208 108.800 0.029 0.000 2.195 14 G HA2 -0.258 3.708 3.960 0.011 0.000 0.246 14 G HA3 -0.258 3.708 3.960 0.011 0.000 0.246 14 G C -0.251 174.664 174.900 0.024 0.000 0.984 14 G CA 0.149 45.266 45.100 0.027 0.000 0.633 14 G HN 0.290 nan 8.290 nan 0.000 0.525 15 V N 1.731 121.664 119.914 0.031 0.000 2.585 15 V HA 0.249 4.376 4.120 0.011 0.000 0.296 15 V C 0.774 176.904 176.094 0.060 0.000 1.035 15 V CA 0.196 62.540 62.300 0.073 0.000 1.084 15 V CB 1.321 33.220 31.823 0.127 0.000 0.953 15 V HN 0.390 nan 8.190 nan 0.000 0.483 16 E N 5.030 125.277 120.200 0.078 0.000 2.052 16 E HA 0.249 4.605 4.350 0.011 0.000 0.283 16 E C -0.257 176.319 176.600 -0.040 0.000 1.071 16 E CA -0.139 56.265 56.400 0.006 0.000 0.851 16 E CB 0.997 30.710 29.700 0.021 0.000 1.066 16 E HN 0.577 nan 8.360 nan 0.000 0.396 17 M N 4.993 124.421 119.600 -0.287 0.000 2.209 17 M HA 0.331 4.818 4.480 0.011 0.000 0.355 17 M C -2.509 173.430 176.300 -0.602 0.000 1.171 17 M CA -2.027 52.810 55.300 -0.772 0.000 1.069 17 M CB 1.135 33.222 32.600 -0.855 0.000 1.622 17 M HN 0.081 nan 8.290 nan 0.000 0.459 18 P HA -0.024 nan 4.420 nan 0.000 0.268 18 P C -0.649 176.553 177.300 -0.164 0.000 1.205 18 P CA 0.337 63.316 63.100 -0.201 0.000 0.771 18 P CB 0.313 31.982 31.700 -0.052 0.000 0.858 19 W N 1.832 123.121 121.300 -0.019 0.000 2.519 19 W HA 0.095 4.763 4.660 0.012 0.000 0.266 19 W C 0.600 177.184 176.519 0.108 0.000 1.253 19 W CA 0.462 57.827 57.345 0.034 0.000 1.274 19 W CB 0.033 29.549 29.460 0.092 0.000 1.114 19 W HN 0.239 nan 8.180 nan 0.000 0.596 20 F N -0.125 119.940 119.950 0.191 0.000 2.539 20 F HA 0.640 5.174 4.527 0.011 0.000 0.318 20 F C 0.288 176.112 175.800 0.040 0.000 1.135 20 F CA -0.690 57.379 58.000 0.116 0.000 0.915 20 F CB 0.962 40.033 39.000 0.118 0.000 1.176 20 F HN -0.219 nan 8.300 nan 0.000 0.440 21 G N 4.038 112.795 108.800 -0.073 0.000 2.921 21 G HA2 0.530 4.496 3.960 0.011 0.000 0.291 21 G HA3 0.530 4.496 3.960 0.011 0.000 0.291 21 G C -2.450 172.607 174.900 0.262 0.000 1.370 21 G CA -0.956 44.257 45.100 0.189 0.000 0.847 21 G HN 0.641 nan 8.290 nan 0.000 0.532 22 L N 1.366 122.821 121.223 0.387 0.000 2.280 22 L HA 0.714 5.061 4.340 0.011 0.000 0.287 22 L C 0.664 177.631 176.870 0.162 0.000 1.023 22 L CA -0.331 54.663 54.840 0.258 0.000 0.819 22 L CB 0.899 43.018 42.059 0.099 0.000 1.212 22 L HN 0.649 nan 8.230 nan 0.000 0.420 23 G N 3.741 112.620 108.800 0.130 0.000 2.370 23 G HA2 0.447 4.414 3.960 0.011 0.000 0.272 23 G HA3 0.447 4.414 3.960 0.011 0.000 0.272 23 G C 0.282 175.219 174.900 0.060 0.000 1.208 23 G CA 0.000 45.215 45.100 0.191 0.000 0.856 23 G HN 0.900 nan 8.290 nan 0.000 0.500 24 V N 1.397 121.381 119.914 0.117 0.000 2.982 24 V HA 0.426 4.552 4.120 0.011 0.000 0.368 24 V C 0.422 176.379 176.094 -0.228 0.000 1.350 24 V CA -1.038 61.237 62.300 -0.041 0.000 1.251 24 V CB -1.752 30.102 31.823 0.052 0.000 1.284 24 V HN 0.543 nan 8.190 nan 0.000 0.533 25 F N 0.166 119.868 119.950 -0.413 0.000 2.553 25 F HA 0.505 5.039 4.527 0.012 0.000 0.356 25 F C 1.070 176.677 175.800 -0.322 0.000 1.142 25 F CA -0.551 56.967 58.000 -0.802 0.000 1.322 25 F CB 0.129 38.892 39.000 -0.394 0.000 1.126 25 F HN 0.214 nan 8.300 nan 0.000 0.599 26 K N -0.297 120.018 120.400 -0.142 0.000 3.048 26 K HA -0.153 4.174 4.320 0.011 0.000 0.274 26 K C -0.759 175.747 176.600 -0.156 0.000 1.098 26 K CA 0.744 56.990 56.287 -0.069 0.000 0.807 26 K CB -1.904 30.613 32.500 0.028 0.000 1.217 26 K HN 0.460 nan 8.250 nan 0.000 0.477 27 V N 1.758 121.564 119.914 -0.180 0.000 2.439 27 V HA 0.124 4.250 4.120 0.011 0.000 0.282 27 V C 0.693 176.759 176.094 -0.046 0.000 1.039 27 V CA -0.674 61.553 62.300 -0.122 0.000 0.913 27 V CB 1.608 33.353 31.823 -0.131 0.000 0.983 27 V HN 0.048 nan 8.190 nan 0.000 0.460 28 E N 3.340 123.518 120.200 -0.038 0.000 2.376 28 E HA 0.110 4.467 4.350 0.011 0.000 0.266 28 E C 0.208 176.805 176.600 -0.005 0.000 1.009 28 E CA -0.075 56.316 56.400 -0.014 0.000 0.902 28 E CB 0.299 29.988 29.700 -0.017 0.000 0.972 28 E HN 0.638 nan 8.360 nan 0.000 0.439 29 N N 1.172 119.877 118.700 0.008 0.000 2.237 29 N HA 0.004 4.751 4.740 0.011 0.000 0.222 29 N C 0.904 176.415 175.510 0.000 0.000 1.311 29 N CA 1.474 54.530 53.050 0.010 0.000 0.880 29 N CB 0.267 38.761 38.487 0.012 0.000 1.106 29 N HN 0.599 nan 8.380 nan 0.000 0.435 30 G N 1.177 109.976 108.800 -0.000 0.000 2.550 30 G HA2 -0.392 3.575 3.960 0.011 0.000 0.277 30 G HA3 -0.392 3.575 3.960 0.011 0.000 0.277 30 G C 0.908 175.804 174.900 -0.007 0.000 1.190 30 G CA 0.686 45.783 45.100 -0.004 0.000 0.971 30 G HN 0.717 nan 8.290 nan 0.000 0.559 31 N N 0.249 118.944 118.700 -0.009 0.000 2.166 31 N HA -0.015 4.732 4.740 0.011 0.000 0.186 31 N C 2.121 177.621 175.510 -0.017 0.000 1.019 31 N CA 1.785 54.828 53.050 -0.012 0.000 0.856 31 N CB -0.109 38.372 38.487 -0.010 0.000 0.993 31 N HN 0.632 nan 8.380 nan 0.000 0.426 32 E N 0.113 120.301 120.200 -0.019 0.000 2.051 32 E HA -0.197 4.160 4.350 0.011 0.000 0.192 32 E C 1.898 178.477 176.600 -0.034 0.000 0.991 32 E CA 1.121 57.504 56.400 -0.029 0.000 0.799 32 E CB -0.071 29.610 29.700 -0.032 0.000 0.748 32 E HN 0.426 nan 8.360 nan 0.000 0.449 33 A N 0.204 123.009 122.820 -0.025 0.000 1.858 33 A HA -0.194 4.133 4.320 0.011 0.000 0.216 33 A C 2.411 179.984 177.584 -0.018 0.000 1.190 33 A CA 2.197 54.223 52.037 -0.018 0.000 0.617 33 A CB -1.083 17.919 19.000 0.003 0.000 0.827 33 A HN 0.327 nan 8.150 nan 0.000 0.443 34 T N -0.190 114.356 114.554 -0.014 0.000 2.746 34 T HA -0.109 4.247 4.350 0.011 0.000 0.267 34 T C 1.841 176.528 174.700 -0.021 0.000 1.039 34 T CA 1.567 63.659 62.100 -0.014 0.000 1.142 34 T CB -0.204 68.657 68.868 -0.011 0.000 0.866 34 T HN 0.419 nan 8.240 nan 0.000 0.444 35 E N 0.944 121.129 120.200 -0.025 0.000 2.112 35 E HA 0.042 4.399 4.350 0.011 0.000 0.190 35 E C 2.607 179.180 176.600 -0.045 0.000 0.979 35 E CA 0.589 56.972 56.400 -0.029 0.000 0.814 35 E CB -0.373 29.313 29.700 -0.023 0.000 0.762 35 E HN 0.358 nan 8.360 nan 0.000 0.460 36 S N 0.358 116.023 115.700 -0.057 0.000 2.368 36 S HA -0.086 4.391 4.470 0.011 0.000 0.224 36 S C 2.220 176.756 174.600 -0.106 0.000 1.029 36 S CA 0.874 59.021 58.200 -0.088 0.000 0.988 36 S CB -0.149 62.995 63.200 -0.093 0.000 0.838 36 S HN 0.040 nan 8.310 nan 0.000 0.462 37 V N 2.230 122.102 119.914 -0.069 0.000 2.255 37 V HA -0.200 3.926 4.120 0.011 0.000 0.247 37 V C 2.456 178.517 176.094 -0.054 0.000 1.051 37 V CA 1.614 63.882 62.300 -0.053 0.000 1.018 37 V CB -0.505 31.310 31.823 -0.014 0.000 0.641 37 V HN 0.404 nan 8.190 nan 0.000 0.445 38 K N -0.070 120.307 120.400 -0.038 0.000 2.026 38 K HA -0.167 4.159 4.320 0.011 0.000 0.208 38 K C 2.327 178.908 176.600 -0.032 0.000 1.048 38 K CA 1.580 57.853 56.287 -0.024 0.000 0.929 38 K CB -0.504 31.986 32.500 -0.016 0.000 0.713 38 K HN 0.470 nan 8.250 nan 0.000 0.439 39 A N 1.510 124.298 122.820 -0.052 0.000 1.908 39 A HA -0.160 4.166 4.320 0.011 0.000 0.218 39 A C 2.376 179.897 177.584 -0.105 0.000 1.181 39 A CA 2.047 54.049 52.037 -0.059 0.000 0.627 39 A CB -0.638 18.323 19.000 -0.064 0.000 0.818 39 A HN 0.369 nan 8.150 nan 0.000 0.445 40 A N 0.039 122.726 122.820 -0.222 0.000 1.858 40 A HA -0.112 4.214 4.320 0.011 0.000 0.216 40 A C 2.138 179.672 177.584 -0.083 0.000 1.190 40 A CA 1.619 53.370 52.037 -0.477 0.000 0.617 40 A CB -0.671 17.849 19.000 -0.799 0.000 0.827 40 A HN 0.501 nan 8.150 nan 0.000 0.443 41 I N -0.739 119.828 120.570 -0.005 0.000 2.226 41 I HA -0.269 3.908 4.170 0.011 0.000 0.245 41 I C 2.490 178.658 176.117 0.085 0.000 1.100 41 I CA 1.624 62.976 61.300 0.087 0.000 1.374 41 I CB -0.309 37.728 38.000 0.062 0.000 1.057 41 I HN 0.296 nan 8.210 nan 0.000 0.413 42 K N 0.611 121.040 120.400 0.048 0.000 2.103 42 K HA -0.117 4.210 4.320 0.011 0.000 0.207 42 K C 1.090 177.732 176.600 0.071 0.000 1.048 42 K CA 1.084 57.399 56.287 0.048 0.000 0.930 42 K CB -0.077 32.439 32.500 0.027 0.000 0.716 42 K HN 0.312 nan 8.250 nan 0.000 0.444 43 N N -0.364 118.396 118.700 0.099 0.000 2.327 43 N HA 0.044 4.791 4.740 0.011 0.000 0.231 43 N C 0.424 176.063 175.510 0.215 0.000 1.130 43 N CA 0.746 53.881 53.050 0.141 0.000 0.845 43 N CB 1.402 39.977 38.487 0.148 0.000 1.073 43 N HN 0.384 nan 8.380 nan 0.000 0.496 44 G N 0.204 109.118 108.800 0.191 0.000 2.195 44 G HA2 -0.286 3.681 3.960 0.011 0.000 0.246 44 G HA3 -0.286 3.681 3.960 0.011 0.000 0.246 44 G C -0.153 174.886 174.900 0.231 0.000 0.984 44 G CA -0.319 44.880 45.100 0.165 0.000 0.633 44 G HN 0.304 nan 8.290 nan 0.000 0.525 45 Y N 0.512 120.873 120.300 0.102 0.000 2.597 45 Y HA 0.483 5.039 4.550 0.011 0.000 0.336 45 Y C 1.770 177.749 175.900 0.132 0.000 1.216 45 Y CA 0.035 58.228 58.100 0.156 0.000 1.463 45 Y CB 0.572 39.146 38.460 0.189 0.000 1.303 45 Y HN 0.027 nan 8.280 nan 0.000 0.576 46 R N 0.380 121.053 120.500 0.289 0.000 2.531 46 R HA 0.152 4.499 4.340 0.011 0.000 0.316 46 R C -0.311 176.133 176.300 0.240 0.000 0.955 46 R CA -0.036 56.194 56.100 0.217 0.000 1.120 46 R CB 0.775 31.166 30.300 0.152 0.000 1.361 46 R HN 0.447 nan 8.270 nan 0.000 0.534 47 S N 1.047 116.909 115.700 0.269 0.000 2.594 47 S HA 0.659 5.135 4.470 0.011 0.000 0.296 47 S C -0.899 173.866 174.600 0.276 0.000 1.124 47 S CA -0.601 57.759 58.200 0.267 0.000 1.011 47 S CB 0.775 64.063 63.200 0.147 0.000 1.016 47 S HN -0.004 nan 8.310 nan 0.000 0.485 48 I N 3.591 124.311 120.570 0.251 0.000 2.545 48 I HA 0.470 4.647 4.170 0.011 0.000 0.292 48 I C -0.646 175.597 176.117 0.211 0.000 1.040 48 I CA -0.685 60.738 61.300 0.205 0.000 1.068 48 I CB 1.836 39.925 38.000 0.149 0.000 1.251 48 I HN 0.731 nan 8.210 nan 0.000 0.424 49 D N 3.097 123.627 120.400 0.217 0.000 2.492 49 D HA 0.591 5.238 4.640 0.011 0.000 0.248 49 D C -0.536 175.948 176.300 0.307 0.000 1.101 49 D CA -0.024 54.123 54.000 0.246 0.000 0.840 49 D CB 1.861 42.822 40.800 0.268 0.000 1.209 49 D HN 0.644 nan 8.370 nan 0.000 0.524 50 T N 1.619 116.327 114.554 0.257 0.000 2.626 50 T HA 0.894 5.250 4.350 0.011 0.000 0.279 50 T C -1.768 172.881 174.700 -0.085 0.000 0.983 50 T CA -0.245 62.039 62.100 0.306 0.000 1.059 50 T CB 1.098 70.094 68.868 0.214 0.000 1.396 50 T HN 0.606 nan 8.240 nan 0.000 0.519 51 A N -0.379 122.218 122.820 -0.373 0.000 2.594 51 A HA 0.750 5.076 4.320 0.011 0.000 0.296 51 A C 0.891 178.321 177.584 -0.257 0.000 1.056 51 A CA 0.221 51.954 52.037 -0.507 0.000 0.693 51 A CB 0.360 18.727 19.000 -1.054 0.000 1.278 51 A HN 1.395 nan 8.150 nan 0.000 0.408 52 A N 0.999 123.779 122.820 -0.066 0.000 1.929 52 A HA -0.197 4.130 4.320 0.011 0.000 0.221 52 A C 1.786 179.320 177.584 -0.083 0.000 1.211 52 A CA 2.489 54.524 52.037 -0.004 0.000 0.657 52 A CB -0.624 18.441 19.000 0.109 0.000 0.827 52 A HN 1.548 nan 8.150 nan 0.000 0.462 53 I N -1.061 119.401 120.570 -0.180 0.000 2.614 53 I HA -0.160 4.017 4.170 0.011 0.000 0.258 53 I C 1.826 177.887 176.117 -0.094 0.000 1.189 53 I CA 0.738 61.796 61.300 -0.403 0.000 1.462 53 I CB -0.540 36.837 38.000 -1.040 0.000 1.092 53 I HN 0.511 nan 8.210 nan 0.000 0.442 54 Y N 1.070 121.362 120.300 -0.013 0.000 2.616 54 Y HA -0.126 4.431 4.550 0.012 0.000 0.296 54 Y C 1.234 177.133 175.900 -0.002 0.000 1.154 54 Y CA -0.055 58.066 58.100 0.035 0.000 1.325 54 Y CB -0.192 38.341 38.460 0.121 0.000 1.007 54 Y HN 0.141 nan 8.280 nan 0.000 0.542 55 K N -0.294 120.165 120.400 0.099 0.000 3.426 55 K HA -0.275 4.052 4.320 0.011 0.000 0.315 55 K C -0.018 176.617 176.600 0.058 0.000 1.293 55 K CA 1.173 57.486 56.287 0.043 0.000 0.955 55 K CB -1.875 30.634 32.500 0.014 0.000 1.238 55 K HN 0.500 nan 8.250 nan 0.000 0.441 56 N N -0.090 118.670 118.700 0.101 0.000 2.204 56 N HA 0.068 4.814 4.740 0.011 0.000 0.219 56 N C 0.697 176.242 175.510 0.059 0.000 1.151 56 N CA -0.102 52.993 53.050 0.076 0.000 0.867 56 N CB 0.408 38.948 38.487 0.089 0.000 1.043 56 N HN 0.245 nan 8.380 nan 0.000 0.516 57 E N 0.965 121.194 120.200 0.047 0.000 2.160 57 E HA -0.185 4.172 4.350 0.011 0.000 0.195 57 E C 0.971 177.573 176.600 0.003 0.000 0.991 57 E CA 1.182 57.596 56.400 0.024 0.000 0.810 57 E CB 0.035 29.736 29.700 0.002 0.000 0.742 57 E HN 0.593 nan 8.360 nan 0.000 0.466 58 E N -0.173 120.028 120.200 0.001 0.000 2.047 58 E HA -0.135 4.222 4.350 0.011 0.000 0.191 58 E C 2.231 178.827 176.600 -0.006 0.000 0.987 58 E CA 0.983 57.377 56.400 -0.009 0.000 0.799 58 E CB -0.195 29.499 29.700 -0.010 0.000 0.752 58 E HN 0.306 nan 8.360 nan 0.000 0.449 59 G N 0.928 109.730 108.800 0.003 0.000 2.408 59 G HA2 -0.198 3.769 3.960 0.011 0.000 0.217 59 G HA3 -0.198 3.769 3.960 0.011 0.000 0.217 59 G C 1.758 176.659 174.900 0.002 0.000 1.150 59 G CA 0.507 45.608 45.100 0.001 0.000 0.776 59 G HN 0.094 nan 8.290 nan 0.000 0.542 60 V N 1.692 121.614 119.914 0.013 0.000 2.282 60 V HA -0.166 3.961 4.120 0.011 0.000 0.249 60 V C 3.140 179.234 176.094 -0.000 0.000 1.057 60 V CA 2.236 64.546 62.300 0.017 0.000 1.032 60 V CB -1.088 30.759 31.823 0.041 0.000 0.645 60 V HN 0.436 nan 8.190 nan 0.000 0.447 61 G N -0.493 108.299 108.800 -0.013 0.000 2.418 61 G HA2 -0.213 3.754 3.960 0.011 0.000 0.217 61 G HA3 -0.213 3.754 3.960 0.011 0.000 0.217 61 G C 1.556 176.442 174.900 -0.023 0.000 1.158 61 G CA 1.048 46.130 45.100 -0.029 0.000 0.771 61 G HN 0.516 nan 8.290 nan 0.000 0.545 62 I N 1.122 121.682 120.570 -0.017 0.000 2.439 62 I HA -0.007 4.170 4.170 0.011 0.000 0.251 62 I C 3.000 179.111 176.117 -0.011 0.000 1.139 62 I CA 0.789 62.080 61.300 -0.014 0.000 1.438 62 I CB -0.260 37.733 38.000 -0.012 0.000 1.085 62 I HN 0.236 nan 8.210 nan 0.000 0.427 63 G N 1.212 110.007 108.800 -0.008 0.000 2.402 63 G HA2 -0.153 3.814 3.960 0.011 0.000 0.216 63 G HA3 -0.153 3.814 3.960 0.011 0.000 0.216 63 G C 1.695 176.593 174.900 -0.003 0.000 1.162 63 G CA 0.419 45.515 45.100 -0.006 0.000 0.777 63 G HN 0.267 nan 8.290 nan 0.000 0.539 64 I N 0.306 120.874 120.570 -0.003 0.000 2.127 64 I HA -0.213 3.964 4.170 0.011 0.000 0.241 64 I C 2.844 178.958 176.117 -0.004 0.000 1.075 64 I CA 1.461 62.760 61.300 -0.002 0.000 1.334 64 I CB -0.204 37.787 38.000 -0.016 0.000 1.040 64 I HN 0.106 nan 8.210 nan 0.000 0.405 65 K N 0.568 120.961 120.400 -0.012 0.000 2.032 65 K HA -0.199 4.128 4.320 0.011 0.000 0.209 65 K C 1.915 178.513 176.600 -0.003 0.000 1.048 65 K CA 1.582 57.862 56.287 -0.010 0.000 0.927 65 K CB -0.087 32.404 32.500 -0.015 0.000 0.712 65 K HN 0.354 nan 8.250 nan 0.000 0.441 66 E N 0.063 120.262 120.200 -0.003 0.000 2.427 66 E HA -0.087 4.270 4.350 0.011 0.000 0.196 66 E C 1.804 178.406 176.600 0.004 0.000 1.028 66 E CA 0.781 57.181 56.400 -0.001 0.000 0.864 66 E CB 0.201 29.899 29.700 -0.003 0.000 0.813 66 E HN 0.313 nan 8.360 nan 0.000 0.514 67 S N -0.092 115.612 115.700 0.007 0.000 2.428 67 S HA -0.018 4.458 4.470 0.011 0.000 0.230 67 S C 1.738 176.349 174.600 0.018 0.000 1.014 67 S CA 0.599 58.807 58.200 0.013 0.000 0.957 67 S CB -0.191 63.021 63.200 0.020 0.000 0.784 67 S HN 0.295 nan 8.310 nan 0.000 0.499 68 G N 0.566 109.376 108.800 0.016 0.000 2.272 68 G HA2 -0.178 3.789 3.960 0.011 0.000 0.280 68 G HA3 -0.178 3.789 3.960 0.011 0.000 0.280 68 G C -0.135 174.780 174.900 0.025 0.000 1.067 68 G CA 0.228 45.339 45.100 0.018 0.000 0.902 68 G HN 0.788 nan 8.290 nan 0.000 0.500 69 V N -0.136 119.797 119.914 0.030 0.000 2.715 69 V HA 0.850 4.977 4.120 0.011 0.000 0.310 69 V C 0.854 176.970 176.094 0.036 0.000 1.054 69 V CA -0.572 61.751 62.300 0.039 0.000 0.928 69 V CB 1.881 33.735 31.823 0.052 0.000 1.007 69 V HN 1.205 nan 8.190 nan 0.000 0.437 70 A N 2.659 125.503 122.820 0.040 0.000 2.477 70 A HA 0.365 4.691 4.320 0.011 0.000 0.246 70 A C 1.362 178.975 177.584 0.049 0.000 1.078 70 A CA 0.012 52.074 52.037 0.041 0.000 0.770 70 A CB 0.009 19.035 19.000 0.044 0.000 1.011 70 A HN 0.959 nan 8.150 nan 0.000 0.494 71 R N 1.622 122.146 120.500 0.040 0.000 2.159 71 R HA -0.267 4.079 4.340 0.011 0.000 0.252 71 R C 1.691 178.044 176.300 0.088 0.000 1.144 71 R CA 2.931 59.052 56.100 0.036 0.000 0.961 71 R CB -0.549 29.767 30.300 0.026 0.000 0.877 71 R HN 0.931 nan 8.270 nan 0.000 0.444 72 E N -0.347 119.923 120.200 0.117 0.000 2.418 72 E HA -0.120 4.236 4.350 0.011 0.000 0.197 72 E C 1.143 177.817 176.600 0.123 0.000 1.026 72 E CA 1.484 57.972 56.400 0.148 0.000 0.862 72 E CB -0.027 29.740 29.700 0.112 0.000 0.799 72 E HN 0.621 nan 8.360 nan 0.000 0.518 73 E N 0.301 120.563 120.200 0.103 0.000 2.478 73 E HA 0.159 4.516 4.350 0.011 0.000 0.194 73 E C -0.047 176.634 176.600 0.135 0.000 1.045 73 E CA -0.084 56.380 56.400 0.107 0.000 0.868 73 E CB 0.296 30.045 29.700 0.082 0.000 0.885 73 E HN 0.295 nan 8.360 nan 0.000 0.505 74 L N 0.945 122.245 121.223 0.130 0.000 2.325 74 L HA 0.362 4.709 4.340 0.011 0.000 0.279 74 L C -0.625 176.359 176.870 0.189 0.000 1.054 74 L CA -0.752 54.176 54.840 0.146 0.000 0.804 74 L CB 0.988 43.098 42.059 0.086 0.000 1.200 74 L HN -0.007 nan 8.230 nan 0.000 0.436 75 F N 4.621 124.614 119.950 0.072 0.000 2.347 75 F HA 0.476 5.009 4.527 0.010 0.000 0.366 75 F C -0.417 175.421 175.800 0.062 0.000 1.107 75 F CA -0.778 57.265 58.000 0.071 0.000 1.058 75 F CB 0.681 39.723 39.000 0.070 0.000 1.236 75 F HN 0.142 nan 8.300 nan 0.000 0.456 76 I N 4.907 125.458 120.570 -0.031 0.000 2.354 76 I HA 0.332 4.509 4.170 0.011 0.000 0.292 76 I C -0.034 176.094 176.117 0.018 0.000 0.989 76 I CA -0.423 60.892 61.300 0.025 0.000 1.188 76 I CB 1.335 39.301 38.000 -0.057 0.000 1.342 76 I HN 0.435 nan 8.210 nan 0.000 0.457 77 T N 4.647 119.285 114.554 0.140 0.000 2.829 77 T HA 0.538 4.894 4.350 0.011 0.000 0.280 77 T C 0.022 174.800 174.700 0.131 0.000 0.999 77 T CA -0.375 61.819 62.100 0.158 0.000 0.983 77 T CB 2.236 71.241 68.868 0.227 0.000 0.968 77 T HN 0.692 nan 8.240 nan 0.000 0.446 78 S N 1.998 117.801 115.700 0.171 0.000 2.851 78 S HA 0.797 5.274 4.470 0.011 0.000 0.317 78 S C -1.689 172.940 174.600 0.048 0.000 1.144 78 S CA -0.837 57.439 58.200 0.125 0.000 0.862 78 S CB 1.122 64.418 63.200 0.159 0.000 1.259 78 S HN 0.631 nan 8.310 nan 0.000 0.564 79 K N 0.669 121.019 120.400 -0.083 0.000 2.527 79 K HA 0.461 4.787 4.320 0.011 0.000 0.260 79 K C -1.684 174.785 176.600 -0.218 0.000 0.937 79 K CA -0.755 55.313 56.287 -0.365 0.000 0.826 79 K CB 2.003 34.215 32.500 -0.479 0.000 1.359 79 K HN 0.384 nan 8.250 nan 0.000 0.434 80 V N 3.732 123.413 119.914 -0.389 0.000 2.455 80 V HA 0.133 4.259 4.120 0.011 0.000 0.273 80 V C -0.185 176.042 176.094 0.222 0.000 1.045 80 V CA -0.385 61.924 62.300 0.015 0.000 0.976 80 V CB 0.096 31.932 31.823 0.021 0.000 0.993 80 V HN 0.740 nan 8.190 nan 0.000 0.475 81 W N 6.642 127.985 121.300 0.071 0.000 2.137 81 W HA 0.076 4.744 4.660 0.013 0.000 0.344 81 W C 0.964 177.457 176.519 -0.044 0.000 1.286 81 W CA -0.580 56.787 57.345 0.037 0.000 1.240 81 W CB 0.732 30.194 29.460 0.004 0.000 1.141 81 W HN 0.768 nan 8.180 nan 0.000 0.579 82 N N 2.125 119.968 118.700 -1.428 0.000 2.060 82 N HA -0.309 4.437 4.740 0.011 0.000 0.195 82 N C 1.534 176.459 175.510 -0.976 0.000 1.028 82 N CA 2.174 54.227 53.050 -1.662 0.000 0.861 82 N CB -0.527 36.257 38.487 -2.838 0.000 1.029 82 N HN 0.607 nan 8.380 nan 0.000 0.428 83 E N 0.105 119.763 120.200 -0.904 0.000 2.265 83 E HA -0.134 4.222 4.350 0.011 0.000 0.196 83 E C 0.106 176.668 176.600 -0.064 0.000 0.996 83 E CA 0.779 57.014 56.400 -0.274 0.000 0.832 83 E CB 0.114 29.817 29.700 0.005 0.000 0.756 83 E HN 0.300 nan 8.360 nan 0.000 0.491 84 D N 0.438 120.821 120.400 -0.029 0.000 2.339 84 D HA 0.001 4.648 4.640 0.011 0.000 0.217 84 D C 0.105 176.455 176.300 0.084 0.000 1.050 84 D CA 0.215 54.259 54.000 0.074 0.000 0.856 84 D CB 0.130 41.016 40.800 0.145 0.000 0.922 84 D HN 0.252 nan 8.370 nan 0.000 0.518 85 Q N 0.265 120.108 119.800 0.072 0.000 2.474 85 Q HA 0.375 4.722 4.340 0.011 0.000 0.256 85 Q C 0.644 176.728 176.000 0.140 0.000 1.048 85 Q CA 0.510 56.401 55.803 0.146 0.000 0.922 85 Q CB 0.836 29.718 28.738 0.240 0.000 1.288 85 Q HN 0.234 nan 8.270 nan 0.000 0.484 86 G N 0.022 108.916 108.800 0.156 0.000 2.539 86 G HA2 -0.254 3.713 3.960 0.011 0.000 0.686 86 G HA3 -0.254 3.713 3.960 0.011 0.000 0.686 86 G C -0.751 174.252 174.900 0.172 0.000 1.258 86 G CA -0.239 44.954 45.100 0.154 0.000 0.846 86 G HN 0.683 nan 8.290 nan 0.000 0.647 87 Y N 0.609 120.950 120.300 0.069 0.000 2.092 87 Y HA -0.008 4.549 4.550 0.011 0.000 0.282 87 Y C 2.790 178.726 175.900 0.059 0.000 1.126 87 Y CA 2.688 60.823 58.100 0.059 0.000 1.111 87 Y CB 0.024 38.508 38.460 0.041 0.000 0.987 87 Y HN 0.585 nan 8.280 nan 0.000 0.489 88 E N -0.306 120.000 120.200 0.176 0.000 2.118 88 E HA -0.180 4.177 4.350 0.011 0.000 0.195 88 E C 2.201 178.813 176.600 0.020 0.000 0.992 88 E CA 2.005 58.444 56.400 0.066 0.000 0.804 88 E CB -0.808 28.972 29.700 0.133 0.000 0.741 88 E HN 0.707 nan 8.360 nan 0.000 0.458 89 T N -1.813 112.776 114.554 0.059 0.000 2.951 89 T HA -0.038 4.318 4.350 0.011 0.000 0.268 89 T C 2.012 176.756 174.700 0.074 0.000 1.073 89 T CA 1.423 63.563 62.100 0.067 0.000 1.134 89 T CB -0.365 68.552 68.868 0.081 0.000 0.884 89 T HN -0.050 nan 8.240 nan 0.000 0.479 90 T N 2.431 117.019 114.554 0.056 0.000 2.770 90 T HA 0.166 4.523 4.350 0.011 0.000 0.263 90 T C 1.892 176.638 174.700 0.077 0.000 1.039 90 T CA 0.983 63.141 62.100 0.096 0.000 1.142 90 T CB -0.479 68.433 68.868 0.074 0.000 0.868 90 T HN 0.301 nan 8.240 nan 0.000 0.435 91 L N 0.956 122.137 121.223 -0.071 0.000 2.012 91 L HA -0.158 4.189 4.340 0.011 0.000 0.210 91 L C 3.067 179.969 176.870 0.054 0.000 1.073 91 L CA 1.460 56.262 54.840 -0.064 0.000 0.748 91 L CB -0.782 41.172 42.059 -0.174 0.000 0.891 91 L HN 0.238 nan 8.230 nan 0.000 0.431 92 A N 0.046 122.893 122.820 0.044 0.000 1.877 92 A HA -0.169 4.158 4.320 0.011 0.000 0.216 92 A C 2.556 180.186 177.584 0.078 0.000 1.186 92 A CA 1.818 53.889 52.037 0.056 0.000 0.620 92 A CB -0.778 18.251 19.000 0.049 0.000 0.822 92 A HN 0.409 nan 8.150 nan 0.000 0.443 93 A N -1.200 121.693 122.820 0.121 0.000 1.902 93 A HA -0.070 4.256 4.320 0.011 0.000 0.217 93 A C 2.049 179.725 177.584 0.153 0.000 1.181 93 A CA 1.644 53.774 52.037 0.155 0.000 0.623 93 A CB -0.752 18.386 19.000 0.230 0.000 0.818 93 A HN 0.717 nan 8.150 nan 0.000 0.443 94 F N 1.030 120.984 119.950 0.006 0.000 2.095 94 F HA -0.188 4.348 4.527 0.014 0.000 0.298 94 F C 2.228 177.917 175.800 -0.185 0.000 1.104 94 F CA 2.200 60.057 58.000 -0.238 0.000 1.232 94 F CB -0.071 38.670 39.000 -0.431 0.000 0.987 94 F HN 0.215 nan 8.300 nan 0.000 0.475 95 E N 0.773 120.893 120.200 -0.132 0.000 2.110 95 E HA -0.186 4.170 4.350 0.011 0.000 0.193 95 E C 2.163 178.634 176.600 -0.215 0.000 0.988 95 E CA 1.148 57.429 56.400 -0.198 0.000 0.804 95 E CB -0.374 29.307 29.700 -0.031 0.000 0.745 95 E HN 0.531 nan 8.360 nan 0.000 0.458 96 K N 0.451 120.776 120.400 -0.126 0.000 2.026 96 K HA -0.047 4.280 4.320 0.011 0.000 0.208 96 K C 2.417 178.937 176.600 -0.134 0.000 1.048 96 K CA 1.102 57.335 56.287 -0.089 0.000 0.929 96 K CB -0.190 32.298 32.500 -0.020 0.000 0.713 96 K HN -0.066 nan 8.250 nan 0.000 0.439 97 S N 1.559 117.154 115.700 -0.176 0.000 2.370 97 S HA -0.101 4.376 4.470 0.011 0.000 0.226 97 S C 1.955 176.385 174.600 -0.283 0.000 1.033 97 S CA 1.084 59.168 58.200 -0.192 0.000 1.011 97 S CB -0.213 62.889 63.200 -0.162 0.000 0.852 97 S HN 0.207 nan 8.310 nan 0.000 0.457 98 L N 0.906 121.851 121.223 -0.464 0.000 2.093 98 L HA -0.112 4.235 4.340 0.011 0.000 0.208 98 L C 2.685 179.411 176.870 -0.241 0.000 1.085 98 L CA 1.353 55.943 54.840 -0.417 0.000 0.755 98 L CB -0.494 41.251 42.059 -0.524 0.000 0.904 98 L HN 0.426 nan 8.230 nan 0.000 0.435 99 E N 0.394 120.477 120.200 -0.194 0.000 2.047 99 E HA -0.210 4.147 4.350 0.011 0.000 0.191 99 E C 2.364 178.905 176.600 -0.097 0.000 0.987 99 E CA 0.950 57.277 56.400 -0.121 0.000 0.799 99 E CB 0.145 29.789 29.700 -0.093 0.000 0.752 99 E HN 0.365 nan 8.360 nan 0.000 0.449 100 R N 0.115 120.557 120.500 -0.095 0.000 2.073 100 R HA -0.086 4.260 4.340 0.011 0.000 0.234 100 R C 2.577 178.835 176.300 -0.070 0.000 1.134 100 R CA 1.184 57.244 56.100 -0.067 0.000 0.952 100 R CB -0.374 29.895 30.300 -0.051 0.000 0.850 100 R HN 0.266 nan 8.270 nan 0.000 0.433 101 L N 1.143 122.308 121.223 -0.097 0.000 2.456 101 L HA -0.115 4.232 4.340 0.011 0.000 0.224 101 L C 0.269 177.082 176.870 -0.095 0.000 1.148 101 L CA 0.661 55.444 54.840 -0.093 0.000 0.825 101 L CB -0.366 41.620 42.059 -0.122 0.000 0.937 101 L HN 0.303 nan 8.230 nan 0.000 0.450 102 Q N -0.021 119.720 119.800 -0.098 0.000 2.463 102 Q HA -0.186 4.161 4.340 0.011 0.000 0.299 102 Q C -0.774 175.162 176.000 -0.106 0.000 1.353 102 Q CA 0.430 56.181 55.803 -0.087 0.000 0.828 102 Q CB -1.871 26.830 28.738 -0.061 0.000 1.157 102 Q HN 0.441 nan 8.270 nan 0.000 0.436 103 L N -0.580 120.555 121.223 -0.146 0.000 2.370 103 L HA 0.385 4.732 4.340 0.011 0.000 0.266 103 L C 0.834 177.607 176.870 -0.162 0.000 1.002 103 L CA -0.901 53.825 54.840 -0.191 0.000 0.818 103 L CB 1.501 43.398 42.059 -0.270 0.000 1.325 103 L HN 0.046 nan 8.230 nan 0.000 0.418 104 D N 0.473 120.807 120.400 -0.111 0.000 2.271 104 D HA 0.026 4.673 4.640 0.011 0.000 0.206 104 D C -0.536 175.833 176.300 0.115 0.000 0.967 104 D CA 1.275 55.289 54.000 0.024 0.000 0.867 104 D CB 0.551 41.424 40.800 0.122 0.000 0.960 104 D HN 0.445 nan 8.370 nan 0.000 0.509 105 Y N -1.632 118.640 120.300 -0.047 0.000 2.638 105 Y HA 0.570 5.126 4.550 0.010 0.000 0.335 105 Y C -1.466 174.419 175.900 -0.024 0.000 1.155 105 Y CA -1.322 56.780 58.100 0.003 0.000 1.046 105 Y CB 0.836 39.287 38.460 -0.016 0.000 1.303 105 Y HN -0.364 nan 8.280 nan 0.000 0.460 106 L N 1.883 123.171 121.223 0.108 0.000 2.322 106 L HA 0.409 4.756 4.340 0.011 0.000 0.269 106 L C 0.171 177.068 176.870 0.045 0.000 1.012 106 L CA -0.783 54.041 54.840 -0.028 0.000 0.815 106 L CB 1.758 43.870 42.059 0.089 0.000 1.295 106 L HN 0.840 nan 8.230 nan 0.000 0.438 107 D N 0.732 121.021 120.400 -0.185 0.000 2.213 107 D HA 0.078 4.725 4.640 0.011 0.000 0.205 107 D C -0.158 175.925 176.300 -0.362 0.000 0.961 107 D CA 1.184 54.918 54.000 -0.444 0.000 0.853 107 D CB 0.875 41.002 40.800 -1.122 0.000 0.967 107 D HN 0.048 nan 8.370 nan 0.000 0.496 108 L N -0.196 120.940 121.223 -0.146 0.000 2.513 108 L HA 0.368 4.715 4.340 0.011 0.000 0.261 108 L C -2.124 174.877 176.870 0.219 0.000 0.945 108 L CA -0.900 53.986 54.840 0.077 0.000 0.848 108 L CB 2.296 44.486 42.059 0.219 0.000 1.334 108 L HN -0.216 nan 8.230 nan 0.000 0.407 109 Y N 4.659 124.988 120.300 0.047 0.000 2.406 109 Y HA 0.786 5.342 4.550 0.010 0.000 0.340 109 Y C -1.735 174.188 175.900 0.038 0.000 0.975 109 Y CA -1.075 57.064 58.100 0.065 0.000 1.056 109 Y CB 1.738 40.254 38.460 0.092 0.000 1.210 109 Y HN 0.586 nan 8.280 nan 0.000 0.448 110 L N 6.544 127.587 121.223 -0.301 0.000 2.362 110 L HA 0.545 4.891 4.340 0.011 0.000 0.271 110 L C -0.549 176.130 176.870 -0.319 0.000 1.002 110 L CA -1.078 53.622 54.840 -0.233 0.000 0.818 110 L CB 2.283 44.222 42.059 -0.200 0.000 1.298 110 L HN 0.542 nan 8.230 nan 0.000 0.420 111 I N 1.829 122.321 120.570 -0.130 0.000 2.587 111 I HA -0.070 4.107 4.170 0.011 0.000 0.284 111 I C 1.282 177.415 176.117 0.028 0.000 1.134 111 I CA 0.247 61.550 61.300 0.005 0.000 1.410 111 I CB 0.653 38.761 38.000 0.180 0.000 1.392 111 I HN 0.733 nan 8.210 nan 0.000 0.545 112 H N 5.596 124.656 119.070 -0.017 0.000 2.326 112 H HA -0.059 4.503 4.556 0.010 0.000 0.301 112 H C -0.374 174.763 175.328 -0.318 0.000 1.081 112 H CA 1.348 57.339 56.048 -0.096 0.000 1.334 112 H CB 0.425 30.285 29.762 0.164 0.000 1.385 112 H HN 0.535 nan 8.280 nan 0.000 0.504 113 W N -1.619 119.812 121.300 0.218 0.000 3.107 113 W HA 0.250 4.916 4.660 0.010 0.000 0.331 113 W C -1.813 174.760 176.519 0.090 0.000 1.204 113 W CA -1.920 55.498 57.345 0.123 0.000 1.184 113 W CB 1.273 30.794 29.460 0.102 0.000 1.421 113 W HN -0.132 nan 8.180 nan 0.000 0.544 114 P HA 0.030 nan 4.420 nan 0.000 0.219 114 P C 1.036 178.052 177.300 -0.472 0.000 1.154 114 P CA 1.973 64.547 63.100 -0.877 0.000 0.826 114 P CB 0.707 31.031 31.700 -2.295 0.000 0.795 115 G N 0.961 109.451 108.800 -0.516 0.000 2.594 115 G HA2 -0.347 3.619 3.960 0.011 0.000 0.297 115 G HA3 -0.347 3.619 3.960 0.011 0.000 0.297 115 G C 0.888 175.480 174.900 -0.515 0.000 1.273 115 G CA 1.023 45.485 45.100 -1.065 0.000 0.974 115 G HN 0.284 nan 8.290 nan 0.000 0.552 116 K N 0.326 120.443 120.400 -0.471 0.000 2.161 116 K HA 0.256 4.582 4.320 0.011 0.000 0.205 116 K C 1.014 177.606 176.600 -0.013 0.000 1.035 116 K CA 1.312 57.499 56.287 -0.167 0.000 0.970 116 K CB 0.229 32.622 32.500 -0.179 0.000 0.866 116 K HN 0.643 nan 8.250 nan 0.000 0.461 117 D N -1.249 119.109 120.400 -0.070 0.000 2.755 117 D HA 0.054 4.700 4.640 0.011 0.000 0.293 117 D C 0.159 176.397 176.300 -0.104 0.000 1.642 117 D CA -0.203 53.738 54.000 -0.097 0.000 0.825 117 D CB -0.177 40.577 40.800 -0.077 0.000 1.303 117 D HN -0.088 nan 8.370 nan 0.000 0.434 118 K N -0.089 120.291 120.400 -0.032 0.000 2.438 118 K HA 0.121 4.447 4.320 0.011 0.000 0.206 118 K C 0.675 177.344 176.600 0.115 0.000 1.081 118 K CA -0.092 56.220 56.287 0.041 0.000 1.053 118 K CB 0.411 32.981 32.500 0.117 0.000 0.908 118 K HN 0.220 nan 8.250 nan 0.000 0.556 119 Y N 0.142 120.511 120.300 0.116 0.000 2.395 119 Y HA 0.103 4.659 4.550 0.010 0.000 0.293 119 Y C 1.546 177.608 175.900 0.270 0.000 1.123 119 Y CA 0.432 58.665 58.100 0.221 0.000 1.227 119 Y CB -0.222 38.385 38.460 0.244 0.000 1.012 119 Y HN -0.202 nan 8.280 nan 0.000 0.552 120 K N 0.514 120.810 120.400 -0.173 0.000 2.097 120 K HA -0.132 4.194 4.320 0.011 0.000 0.205 120 K C 1.280 177.985 176.600 0.175 0.000 1.050 120 K CA 1.487 57.791 56.287 0.027 0.000 0.938 120 K CB -0.201 32.215 32.500 -0.138 0.000 0.718 120 K HN 0.317 nan 8.250 nan 0.000 0.442 121 D N 0.467 120.941 120.400 0.125 0.000 2.117 121 D HA -0.090 4.557 4.640 0.011 0.000 0.198 121 D C 1.844 178.309 176.300 0.274 0.000 0.982 121 D CA 1.252 55.365 54.000 0.188 0.000 0.828 121 D CB -0.244 40.645 40.800 0.147 0.000 0.967 121 D HN 0.104 nan 8.370 nan 0.000 0.464 122 T N 0.183 114.895 114.554 0.263 0.000 2.788 122 T HA -0.158 4.199 4.350 0.011 0.000 0.268 122 T C 1.658 176.522 174.700 0.272 0.000 1.044 122 T CA 0.641 62.893 62.100 0.254 0.000 1.139 122 T CB -0.249 68.792 68.868 0.288 0.000 0.867 122 T HN 0.370 nan 8.240 nan 0.000 0.454 123 W N 2.408 123.801 121.300 0.155 0.000 2.358 123 W HA -0.107 4.554 4.660 0.002 0.000 0.303 123 W C 2.191 178.780 176.519 0.115 0.000 1.208 123 W CA 0.894 58.309 57.345 0.116 0.000 1.274 123 W CB -0.226 29.309 29.460 0.125 0.000 1.138 123 W HN 0.197 nan 8.180 nan 0.000 0.515 124 R N 0.172 120.793 120.500 0.202 0.000 2.105 124 R HA -0.181 4.166 4.340 0.011 0.000 0.239 124 R C 2.409 178.806 176.300 0.161 0.000 1.135 124 R CA 1.715 57.916 56.100 0.169 0.000 0.967 124 R CB -0.784 29.673 30.300 0.260 0.000 0.861 124 R HN 0.146 nan 8.270 nan 0.000 0.442 125 A N 0.863 123.739 122.820 0.092 0.000 1.873 125 A HA -0.129 4.198 4.320 0.011 0.000 0.215 125 A C 2.028 179.459 177.584 -0.255 0.000 1.186 125 A CA 1.052 52.935 52.037 -0.257 0.000 0.616 125 A CB -0.331 18.437 19.000 -0.387 0.000 0.823 125 A HN 0.097 nan 8.150 nan 0.000 0.442 126 L N 0.055 121.111 121.223 -0.277 0.000 2.083 126 L HA -0.163 4.183 4.340 0.011 0.000 0.209 126 L C 2.354 178.949 176.870 -0.459 0.000 1.083 126 L CA 1.978 56.587 54.840 -0.386 0.000 0.752 126 L CB -0.807 40.933 42.059 -0.531 0.000 0.899 126 L HN 0.475 nan 8.230 nan 0.000 0.433 127 E N -0.593 119.275 120.200 -0.553 0.000 2.085 127 E HA -0.295 4.062 4.350 0.011 0.000 0.194 127 E C 2.182 178.715 176.600 -0.111 0.000 0.994 127 E CA 1.469 57.662 56.400 -0.345 0.000 0.801 127 E CB -0.134 29.393 29.700 -0.287 0.000 0.743 127 E HN 0.394 nan 8.360 nan 0.000 0.453 128 K N 1.021 121.364 120.400 -0.094 0.000 2.025 128 K HA -0.153 4.174 4.320 0.011 0.000 0.207 128 K C 2.153 178.683 176.600 -0.115 0.000 1.049 128 K CA 0.987 57.245 56.287 -0.047 0.000 0.933 128 K CB -0.084 32.424 32.500 0.013 0.000 0.714 128 K HN 0.082 nan 8.250 nan 0.000 0.438 129 L N 0.221 121.311 121.223 -0.222 0.000 2.083 129 L HA -0.192 4.155 4.340 0.011 0.000 0.209 129 L C 2.561 179.284 176.870 -0.245 0.000 1.083 129 L CA 1.279 55.917 54.840 -0.338 0.000 0.752 129 L CB -0.574 41.087 42.059 -0.663 0.000 0.899 129 L HN 0.274 nan 8.230 nan 0.000 0.433 130 Y N 1.060 121.186 120.300 -0.290 0.000 2.145 130 Y HA -0.289 4.268 4.550 0.013 0.000 0.286 130 Y C 2.583 178.396 175.900 -0.145 0.000 1.145 130 Y CA 1.707 59.681 58.100 -0.209 0.000 1.148 130 Y CB -0.085 38.250 38.460 -0.208 0.000 0.981 130 Y HN -0.067 nan 8.280 nan 0.000 0.507 131 K N 0.221 120.570 120.400 -0.085 0.000 2.063 131 K HA -0.184 4.143 4.320 0.011 0.000 0.208 131 K C 1.463 177.969 176.600 -0.158 0.000 1.048 131 K CA 1.861 58.076 56.287 -0.120 0.000 0.928 131 K CB -0.261 32.225 32.500 -0.023 0.000 0.713 131 K HN 0.299 nan 8.250 nan 0.000 0.442 132 D N -0.809 119.508 120.400 -0.138 0.000 2.378 132 D HA -0.008 4.638 4.640 0.011 0.000 0.222 132 D C 0.846 177.061 176.300 -0.140 0.000 0.980 132 D CA 1.157 55.086 54.000 -0.118 0.000 0.907 132 D CB 0.081 40.823 40.800 -0.097 0.000 0.899 132 D HN 0.427 nan 8.370 nan 0.000 0.527 133 G N 0.798 109.472 108.800 -0.210 0.000 2.143 133 G HA2 -0.379 3.588 3.960 0.011 0.000 0.248 133 G HA3 -0.379 3.588 3.960 0.011 0.000 0.248 133 G C 1.073 175.883 174.900 -0.150 0.000 0.991 133 G CA 0.465 45.431 45.100 -0.223 0.000 0.689 133 G HN 0.374 nan 8.290 nan 0.000 0.522 134 K N -0.712 119.617 120.400 -0.119 0.000 2.361 134 K HA 0.367 4.693 4.320 0.011 0.000 0.196 134 K C 0.840 177.494 176.600 0.090 0.000 1.039 134 K CA 0.759 57.056 56.287 0.018 0.000 1.001 134 K CB 0.363 32.870 32.500 0.013 0.000 0.795 134 K HN 0.581 nan 8.250 nan 0.000 0.495 135 I N -0.087 120.455 120.570 -0.048 0.000 2.534 135 I HA 0.263 4.439 4.170 0.011 0.000 0.288 135 I C 0.487 176.632 176.117 0.046 0.000 1.077 135 I CA -0.775 60.547 61.300 0.037 0.000 1.051 135 I CB 2.161 40.141 38.000 -0.033 0.000 1.234 135 I HN -0.166 nan 8.210 nan 0.000 0.425 136 R N 3.139 123.676 120.500 0.062 0.000 2.189 136 R HA 0.310 4.657 4.340 0.011 0.000 0.218 136 R C 0.418 176.836 176.300 0.197 0.000 1.074 136 R CA 0.655 56.779 56.100 0.040 0.000 0.991 136 R CB 0.191 30.481 30.300 -0.016 0.000 0.883 136 R HN 0.758 nan 8.270 nan 0.000 0.457 137 A N 0.907 123.836 122.820 0.181 0.000 2.604 137 A HA 0.595 4.922 4.320 0.011 0.000 0.295 137 A C -1.128 176.498 177.584 0.070 0.000 1.067 137 A CA -0.890 51.229 52.037 0.135 0.000 0.683 137 A CB 1.314 20.382 19.000 0.114 0.000 1.281 137 A HN 0.228 nan 8.150 nan 0.000 0.407 138 I N -1.119 119.428 120.570 -0.038 0.000 2.769 138 I HA 1.002 5.178 4.170 0.011 0.000 0.298 138 I C 0.114 176.337 176.117 0.177 0.000 1.128 138 I CA -0.556 60.738 61.300 -0.010 0.000 1.031 138 I CB 2.258 40.083 38.000 -0.293 0.000 1.235 138 I HN 1.172 nan 8.210 nan 0.000 0.423 139 G N 3.009 111.961 108.800 0.254 0.000 2.510 139 G HA2 0.596 4.563 3.960 0.011 0.000 0.277 139 G HA3 0.596 4.563 3.960 0.011 0.000 0.277 139 G C -1.874 173.050 174.900 0.039 0.000 1.223 139 G CA -0.470 44.756 45.100 0.209 0.000 0.887 139 G HN 0.595 nan 8.290 nan 0.000 0.485 140 V N -0.522 119.237 119.914 -0.259 0.000 3.130 140 V HA 0.832 4.958 4.120 0.011 0.000 0.310 140 V C -0.559 175.318 176.094 -0.361 0.000 1.158 140 V CA -0.555 61.426 62.300 -0.533 0.000 1.029 140 V CB 2.143 33.212 31.823 -1.256 0.000 1.057 140 V HN 0.983 nan 8.190 nan 0.000 0.436 141 S N 2.183 117.713 115.700 -0.283 0.000 2.521 141 S HA 0.518 4.994 4.470 0.011 0.000 0.295 141 S C -0.033 174.478 174.600 -0.150 0.000 1.098 141 S CA -0.421 57.638 58.200 -0.235 0.000 0.999 141 S CB 0.753 63.756 63.200 -0.328 0.000 1.034 141 S HN 0.880 nan 8.310 nan 0.000 0.483 142 N N 1.470 120.042 118.700 -0.212 0.000 2.747 142 N HA -0.162 4.585 4.740 0.011 0.000 0.249 142 N C -0.983 174.518 175.510 -0.014 0.000 1.107 142 N CA 0.857 53.758 53.050 -0.248 0.000 0.707 142 N CB -1.762 36.226 38.487 -0.831 0.000 1.054 142 N HN 0.617 nan 8.380 nan 0.000 0.555 143 F N 0.951 120.750 119.950 -0.252 0.000 2.394 143 F HA 0.224 4.754 4.527 0.005 0.000 0.340 143 F C 1.560 177.308 175.800 -0.086 0.000 1.105 143 F CA -0.590 57.283 58.000 -0.212 0.000 1.124 143 F CB 0.900 39.758 39.000 -0.237 0.000 1.145 143 F HN -0.177 nan 8.300 nan 0.000 0.505 144 Q N 1.648 121.529 119.800 0.134 0.000 2.185 144 Q HA 0.191 4.537 4.340 0.011 0.000 0.225 144 Q C 1.286 177.112 176.000 -0.291 0.000 0.983 144 Q CA -0.411 55.307 55.803 -0.141 0.000 0.950 144 Q CB 1.206 29.698 28.738 -0.410 0.000 1.176 144 Q HN 0.532 nan 8.270 nan 0.000 0.510 145 V N 0.638 120.339 119.914 -0.355 0.000 2.287 145 V HA -0.329 3.797 4.120 0.011 0.000 0.248 145 V C 2.197 177.995 176.094 -0.494 0.000 1.053 145 V CA 2.674 64.629 62.300 -0.575 0.000 1.027 145 V CB -1.191 30.258 31.823 -0.623 0.000 0.646 145 V HN 0.864 nan 8.190 nan 0.000 0.447 146 H N -0.130 118.733 119.070 -0.346 0.000 2.387 146 H HA -0.183 4.378 4.556 0.009 0.000 0.299 146 H C 2.120 177.290 175.328 -0.262 0.000 1.090 146 H CA 2.182 58.043 56.048 -0.311 0.000 1.332 146 H CB -0.939 28.629 29.762 -0.323 0.000 1.386 146 H HN 0.591 nan 8.280 nan 0.000 0.516 147 H N 0.227 118.953 119.070 -0.573 0.000 2.353 147 H HA -0.025 4.536 4.556 0.009 0.000 0.300 147 H C 2.180 177.497 175.328 -0.019 0.000 1.090 147 H CA 1.498 57.314 56.048 -0.387 0.000 1.327 147 H CB -0.025 29.156 29.762 -0.968 0.000 1.383 147 H HN 0.255 nan 8.280 nan 0.000 0.508 148 L N 0.424 121.708 121.223 0.101 0.000 2.027 148 L HA -0.148 4.199 4.340 0.011 0.000 0.206 148 L C 2.318 179.251 176.870 0.105 0.000 1.074 148 L CA 1.322 56.247 54.840 0.142 0.000 0.745 148 L CB -0.318 41.844 42.059 0.172 0.000 0.898 148 L HN 0.360 nan 8.230 nan 0.000 0.433 149 E N -0.176 120.051 120.200 0.046 0.000 2.085 149 E HA -0.277 4.079 4.350 0.011 0.000 0.194 149 E C 2.054 178.699 176.600 0.075 0.000 0.994 149 E CA 1.315 57.753 56.400 0.064 0.000 0.801 149 E CB -0.030 29.671 29.700 0.002 0.000 0.743 149 E HN 0.325 nan 8.360 nan 0.000 0.453 150 E N 1.345 121.605 120.200 0.100 0.000 2.031 150 E HA -0.166 4.191 4.350 0.011 0.000 0.193 150 E C 1.978 178.664 176.600 0.143 0.000 0.994 150 E CA 0.688 57.169 56.400 0.134 0.000 0.800 150 E CB -0.375 29.453 29.700 0.212 0.000 0.752 150 E HN 0.126 nan 8.360 nan 0.000 0.447 151 L N 0.410 121.762 121.223 0.215 0.000 2.012 151 L HA -0.189 4.158 4.340 0.011 0.000 0.210 151 L C 2.320 179.196 176.870 0.010 0.000 1.073 151 L CA 1.700 56.616 54.840 0.127 0.000 0.748 151 L CB -0.787 41.315 42.059 0.072 0.000 0.891 151 L HN 0.313 nan 8.230 nan 0.000 0.431 152 L N -0.350 120.877 121.223 0.006 0.000 2.187 152 L HA -0.271 4.075 4.340 0.011 0.000 0.213 152 L C 2.568 179.452 176.870 0.024 0.000 1.100 152 L CA 1.016 55.856 54.840 0.000 0.000 0.765 152 L CB -0.440 41.629 42.059 0.016 0.000 0.904 152 L HN 0.298 nan 8.230 nan 0.000 0.437 153 K N -0.032 120.389 120.400 0.036 0.000 2.059 153 K HA -0.206 4.121 4.320 0.011 0.000 0.212 153 K C 1.055 177.675 176.600 0.034 0.000 1.050 153 K CA 1.826 58.133 56.287 0.032 0.000 0.927 153 K CB -0.046 32.472 32.500 0.031 0.000 0.714 153 K HN 0.364 nan 8.250 nan 0.000 0.447 154 D N -1.093 119.334 120.400 0.046 0.000 2.469 154 D HA 0.121 4.768 4.640 0.011 0.000 0.213 154 D C -0.261 176.099 176.300 0.100 0.000 1.135 154 D CA -0.001 54.035 54.000 0.060 0.000 0.834 154 D CB 0.589 41.422 40.800 0.055 0.000 1.009 154 D HN 0.115 nan 8.370 nan 0.000 0.507 155 A N 1.062 123.949 122.820 0.111 0.000 2.498 155 A HA 0.057 4.384 4.320 0.011 0.000 0.239 155 A C 1.197 178.887 177.584 0.177 0.000 1.068 155 A CA 0.150 52.311 52.037 0.208 0.000 0.766 155 A CB 0.735 19.810 19.000 0.125 0.000 1.003 155 A HN -0.015 nan 8.150 nan 0.000 0.497 156 E N 0.988 121.316 120.200 0.213 0.000 2.140 156 E HA 0.088 4.444 4.350 0.011 0.000 0.191 156 E C -0.289 176.397 176.600 0.144 0.000 0.973 156 E CA 0.677 57.160 56.400 0.138 0.000 0.829 156 E CB 0.107 29.871 29.700 0.108 0.000 0.781 156 E HN 0.728 nan 8.360 nan 0.000 0.466 157 I N 1.400 122.112 120.570 0.237 0.000 2.406 157 I HA 0.190 4.366 4.170 0.011 0.000 0.290 157 I C -0.131 176.198 176.117 0.354 0.000 0.999 157 I CA -0.698 60.733 61.300 0.220 0.000 1.124 157 I CB 1.873 39.919 38.000 0.077 0.000 1.289 157 I HN -0.197 nan 8.210 nan 0.000 0.441 158 K N 6.765 127.267 120.400 0.171 0.000 2.350 158 K HA 0.302 4.628 4.320 0.011 0.000 0.279 158 K C -2.340 174.411 176.600 0.252 0.000 1.027 158 K CA -1.450 54.883 56.287 0.075 0.000 0.969 158 K CB 0.765 33.192 32.500 -0.122 0.000 0.954 158 K HN 0.177 nan 8.250 nan 0.000 0.474 159 P HA -0.092 nan 4.420 nan 0.000 0.265 159 P C -0.044 177.324 177.300 0.114 0.000 1.187 159 P CA 0.694 63.778 63.100 -0.026 0.000 0.766 159 P CB 0.456 31.903 31.700 -0.421 0.000 0.820 160 M N 0.892 120.524 119.600 0.052 0.000 2.492 160 M HA 0.093 4.580 4.480 0.011 0.000 0.255 160 M C 0.013 176.267 176.300 -0.076 0.000 1.139 160 M CA 0.724 55.958 55.300 -0.111 0.000 1.096 160 M CB 0.421 32.857 32.600 -0.273 0.000 1.360 160 M HN 0.051 nan 8.290 nan 0.000 0.480 161 V N 0.330 120.208 119.914 -0.060 0.000 2.888 161 V HA 0.379 4.506 4.120 0.011 0.000 0.309 161 V C -1.310 174.714 176.094 -0.117 0.000 1.114 161 V CA -1.036 61.216 62.300 -0.080 0.000 0.940 161 V CB 2.258 34.050 31.823 -0.051 0.000 1.021 161 V HN 0.131 nan 8.190 nan 0.000 0.426 162 N N 2.844 121.474 118.700 -0.117 0.000 2.483 162 N HA 0.282 5.029 4.740 0.011 0.000 0.267 162 N C -0.804 174.650 175.510 -0.093 0.000 0.998 162 N CA -0.363 52.606 53.050 -0.135 0.000 0.918 162 N CB 1.857 40.279 38.487 -0.109 0.000 1.215 162 N HN 0.803 nan 8.380 nan 0.000 0.500 163 Q N 3.476 123.219 119.800 -0.095 0.000 2.360 163 Q HA 0.470 4.816 4.340 0.011 0.000 0.254 163 Q C -0.763 175.214 176.000 -0.039 0.000 0.975 163 Q CA -0.622 55.158 55.803 -0.039 0.000 0.912 163 Q CB 0.626 29.346 28.738 -0.030 0.000 1.212 163 Q HN 0.499 nan 8.270 nan 0.000 0.452 164 V N 0.541 120.476 119.914 0.035 0.000 3.001 164 V HA 0.519 4.646 4.120 0.011 0.000 0.314 164 V C -0.388 175.849 176.094 0.238 0.000 1.099 164 V CA -1.207 61.130 62.300 0.060 0.000 0.989 164 V CB 1.760 33.609 31.823 0.044 0.000 1.040 164 V HN 0.847 nan 8.190 nan 0.000 0.434 165 E N 1.433 121.809 120.200 0.292 0.000 2.480 165 E HA 0.259 4.616 4.350 0.011 0.000 0.258 165 E C -1.483 175.265 176.600 0.246 0.000 0.984 165 E CA 0.111 56.760 56.400 0.415 0.000 0.930 165 E CB 0.341 30.305 29.700 0.440 0.000 0.936 165 E HN 0.704 nan 8.360 nan 0.000 0.466 166 F N 5.836 125.793 119.950 0.013 0.000 2.689 166 F HA 0.325 4.859 4.527 0.012 0.000 0.332 166 F C -1.421 174.406 175.800 0.045 0.000 1.209 166 F CA -0.392 57.579 58.000 -0.048 0.000 1.028 166 F CB 0.942 39.971 39.000 0.048 0.000 1.291 166 F HN 0.692 nan 8.300 nan 0.000 0.500 167 H N 3.040 121.880 119.070 -0.384 0.000 2.902 167 H HA 0.449 5.012 4.556 0.012 0.000 0.297 167 H C -2.972 172.142 175.328 -0.357 0.000 1.406 167 H CA -2.170 53.702 56.048 -0.293 0.000 1.134 167 H CB 0.362 30.037 29.762 -0.144 0.000 1.833 167 H HN 0.065 nan 8.280 nan 0.000 0.527 168 P HA -0.077 nan 4.420 nan 0.000 0.221 168 P C 1.061 178.323 177.300 -0.064 0.000 1.145 168 P CA 1.099 63.936 63.100 -0.437 0.000 0.795 168 P CB 0.242 31.557 31.700 -0.641 0.000 0.775 169 R N -1.244 119.365 120.500 0.181 0.000 2.275 169 R HA 0.197 4.543 4.340 0.011 0.000 0.199 169 R C 0.640 177.033 176.300 0.156 0.000 0.989 169 R CA 0.339 56.546 56.100 0.179 0.000 1.016 169 R CB -0.117 30.271 30.300 0.147 0.000 0.918 169 R HN 0.278 nan 8.270 nan 0.000 0.473 170 L N 1.660 122.887 121.223 0.008 0.000 2.492 170 L HA 0.134 4.480 4.340 0.011 0.000 0.259 170 L C 0.592 177.408 176.870 -0.089 0.000 1.229 170 L CA 0.108 54.885 54.840 -0.105 0.000 0.903 170 L CB 1.491 43.362 42.059 -0.313 0.000 1.114 170 L HN 0.026 nan 8.230 nan 0.000 0.494 171 T N -2.275 112.315 114.554 0.061 0.000 3.113 171 T HA 0.000 4.357 4.350 0.011 0.000 0.256 171 T C 0.823 175.729 174.700 0.344 0.000 1.131 171 T CA -0.006 62.211 62.100 0.195 0.000 1.074 171 T CB 0.048 69.060 68.868 0.240 0.000 0.944 171 T HN 0.557 nan 8.240 nan 0.000 0.516 172 Q N 0.215 120.146 119.800 0.219 0.000 2.453 172 Q HA -0.219 4.127 4.340 0.011 0.000 0.294 172 Q C 0.992 177.050 176.000 0.097 0.000 1.295 172 Q CA 0.997 56.900 55.803 0.168 0.000 0.853 172 Q CB -1.319 27.547 28.738 0.214 0.000 1.193 172 Q HN 0.549 nan 8.270 nan 0.000 0.461 173 K N 1.728 122.178 120.400 0.083 0.000 2.002 173 K HA -0.176 4.150 4.320 0.011 0.000 0.209 173 K C 1.794 178.412 176.600 0.030 0.000 1.048 173 K CA 2.236 58.548 56.287 0.041 0.000 0.930 173 K CB -0.161 32.370 32.500 0.051 0.000 0.714 173 K HN 0.509 nan 8.250 nan 0.000 0.438 174 E N -0.331 119.893 120.200 0.040 0.000 2.110 174 E HA -0.200 4.157 4.350 0.011 0.000 0.193 174 E C 1.920 178.556 176.600 0.059 0.000 0.988 174 E CA 1.173 57.599 56.400 0.043 0.000 0.804 174 E CB -0.202 29.516 29.700 0.030 0.000 0.745 174 E HN 0.253 nan 8.360 nan 0.000 0.458 175 L N 1.283 122.532 121.223 0.044 0.000 2.109 175 L HA -0.042 4.304 4.340 0.011 0.000 0.207 175 L C 2.381 179.282 176.870 0.051 0.000 1.086 175 L CA 1.518 56.393 54.840 0.057 0.000 0.760 175 L CB -0.384 41.694 42.059 0.031 0.000 0.910 175 L HN 0.030 nan 8.230 nan 0.000 0.437 176 R N -0.353 120.136 120.500 -0.019 0.000 2.083 176 R HA -0.171 4.176 4.340 0.011 0.000 0.237 176 R C 1.896 178.170 176.300 -0.043 0.000 1.137 176 R CA 1.724 57.772 56.100 -0.086 0.000 0.951 176 R CB -0.522 29.675 30.300 -0.172 0.000 0.851 176 R HN 0.417 nan 8.270 nan 0.000 0.434 177 D N -0.369 120.027 120.400 -0.006 0.000 2.117 177 D HA -0.196 4.451 4.640 0.011 0.000 0.197 177 D C 1.610 177.924 176.300 0.024 0.000 0.987 177 D CA 1.159 55.163 54.000 0.007 0.000 0.829 177 D CB -0.378 40.438 40.800 0.027 0.000 0.961 177 D HN 0.247 nan 8.370 nan 0.000 0.460 178 Y N 1.045 121.321 120.300 -0.040 0.000 2.114 178 Y HA -0.259 4.294 4.550 0.004 0.000 0.284 178 Y C 2.452 178.324 175.900 -0.046 0.000 1.143 178 Y CA 1.495 59.572 58.100 -0.037 0.000 1.135 178 Y CB -0.414 38.027 38.460 -0.033 0.000 0.980 178 Y HN -0.015 nan 8.280 nan 0.000 0.499 179 C N 0.544 119.823 119.300 -0.035 0.000 2.429 179 C HA -0.162 4.305 4.460 0.011 0.000 0.277 179 C C 2.621 177.513 174.990 -0.164 0.000 1.262 179 C CA 1.469 60.413 59.018 -0.123 0.000 1.733 179 C CB -1.124 26.596 27.740 -0.032 0.000 2.010 179 C HN 0.572 nan 8.230 nan 0.000 0.483 180 K N 1.335 121.665 120.400 -0.117 0.000 2.001 180 K HA -0.132 4.194 4.320 0.011 0.000 0.214 180 K C 2.051 178.576 176.600 -0.126 0.000 1.050 180 K CA 2.160 58.389 56.287 -0.098 0.000 0.934 180 K CB -0.920 31.539 32.500 -0.067 0.000 0.718 180 K HN 0.420 nan 8.250 nan 0.000 0.443 181 G N -0.312 108.392 108.800 -0.160 0.000 2.462 181 G HA2 -0.236 3.730 3.960 0.011 0.000 0.220 181 G HA3 -0.236 3.730 3.960 0.011 0.000 0.220 181 G C 1.253 176.014 174.900 -0.231 0.000 1.121 181 G CA 0.602 45.595 45.100 -0.178 0.000 0.758 181 G HN 0.329 nan 8.290 nan 0.000 0.559 182 Q N -0.375 119.228 119.800 -0.329 0.000 2.392 182 Q HA 0.155 4.501 4.340 0.011 0.000 0.203 182 Q C 1.717 177.606 176.000 -0.185 0.000 0.917 182 Q CA 0.576 56.197 55.803 -0.304 0.000 0.939 182 Q CB 0.300 28.772 28.738 -0.443 0.000 1.063 182 Q HN 0.523 nan 8.270 nan 0.000 0.516 183 G N 1.803 110.525 108.800 -0.131 0.000 2.221 183 G HA2 -0.263 3.704 3.960 0.011 0.000 0.265 183 G HA3 -0.263 3.704 3.960 0.011 0.000 0.265 183 G C 0.012 174.919 174.900 0.012 0.000 1.041 183 G CA 0.132 45.200 45.100 -0.053 0.000 0.807 183 G HN 0.326 nan 8.290 nan 0.000 0.502 184 I N 0.192 120.735 120.570 -0.045 0.000 2.339 184 I HA 0.324 4.500 4.170 0.011 0.000 0.290 184 I C 0.412 176.491 176.117 -0.063 0.000 0.994 184 I CA -0.969 60.313 61.300 -0.030 0.000 1.191 184 I CB 1.672 39.636 38.000 -0.062 0.000 1.343 184 I HN 0.104 nan 8.210 nan 0.000 0.458 185 Q N 5.878 125.633 119.800 -0.075 0.000 2.293 185 Q HA 0.309 4.655 4.340 0.011 0.000 0.263 185 Q C -1.111 174.820 176.000 -0.115 0.000 1.002 185 Q CA -0.193 55.543 55.803 -0.112 0.000 0.910 185 Q CB 1.065 29.704 28.738 -0.165 0.000 1.185 185 Q HN 0.543 nan 8.270 nan 0.000 0.401 186 L N 3.575 124.725 121.223 -0.121 0.000 2.395 186 L HA 0.407 4.754 4.340 0.011 0.000 0.269 186 L C -0.391 176.404 176.870 -0.126 0.000 1.133 186 L CA 0.464 55.221 54.840 -0.138 0.000 0.812 186 L CB 1.054 42.986 42.059 -0.212 0.000 1.125 186 L HN 0.813 nan 8.230 nan 0.000 0.452 187 E N 2.785 122.931 120.200 -0.089 0.000 2.314 187 E HA 0.666 5.023 4.350 0.011 0.000 0.272 187 E C -1.662 174.966 176.600 0.046 0.000 0.884 187 E CA -1.034 55.349 56.400 -0.029 0.000 0.753 187 E CB 1.756 31.445 29.700 -0.019 0.000 1.213 187 E HN 0.708 nan 8.360 nan 0.000 0.432 188 A N 4.279 127.171 122.820 0.120 0.000 2.294 188 A HA 0.254 4.581 4.320 0.011 0.000 0.316 188 A C -1.162 176.572 177.584 0.249 0.000 1.359 188 A CA -0.498 51.693 52.037 0.256 0.000 0.956 188 A CB -0.175 19.064 19.000 0.398 0.000 1.155 188 A HN 0.684 nan 8.150 nan 0.000 0.544 189 W N 2.935 124.292 121.300 0.094 0.000 2.218 189 W HA 0.364 5.031 4.660 0.012 0.000 0.326 189 W C 0.528 177.087 176.519 0.066 0.000 1.276 189 W CA 0.984 58.362 57.345 0.055 0.000 1.210 189 W CB 0.506 29.955 29.460 -0.017 0.000 1.143 189 W HN 0.882 nan 8.180 nan 0.000 0.563 190 S N 4.943 120.044 115.700 -0.998 0.000 3.550 190 S HA -0.181 4.295 4.470 0.011 0.000 0.372 190 S C -1.385 173.106 174.600 -0.181 0.000 0.966 190 S CA 0.744 58.438 58.200 -0.844 0.000 1.229 190 S CB -0.991 61.272 63.200 -1.561 0.000 0.917 190 S HN 0.654 nan 8.310 nan 0.000 0.496 191 P HA -0.014 nan 4.420 nan 0.000 0.226 191 P C 0.971 178.329 177.300 0.097 0.000 1.153 191 P CA 0.708 63.888 63.100 0.134 0.000 0.777 191 P CB 0.013 31.805 31.700 0.153 0.000 0.794 192 L N -1.159 120.075 121.223 0.018 0.000 2.612 192 L HA 0.266 4.612 4.340 0.011 0.000 0.230 192 L C 1.545 178.348 176.870 -0.112 0.000 1.140 192 L CA -0.085 54.740 54.840 -0.024 0.000 0.896 192 L CB -0.760 41.294 42.059 -0.009 0.000 1.065 192 L HN -0.073 nan 8.230 nan 0.000 0.447 193 M N 1.052 120.546 119.600 -0.177 0.000 2.393 193 M HA -0.350 4.136 4.480 0.011 0.000 0.201 193 M C 0.139 176.331 176.300 -0.181 0.000 0.403 193 M CA 0.630 55.717 55.300 -0.355 0.000 0.471 193 M CB -1.133 31.063 32.600 -0.673 0.000 1.669 193 M HN 0.516 nan 8.290 nan 0.000 0.864 194 Q N -1.667 118.079 119.800 -0.090 0.000 2.435 194 Q HA -0.237 4.109 4.340 0.011 0.000 0.312 194 Q C 0.961 176.940 176.000 -0.036 0.000 1.333 194 Q CA 1.124 56.920 55.803 -0.011 0.000 0.883 194 Q CB -2.160 26.606 28.738 0.047 0.000 1.170 194 Q HN 1.234 nan 8.270 nan 0.000 0.443 195 G N -0.750 108.016 108.800 -0.056 0.000 2.179 195 G HA2 -0.384 3.583 3.960 0.011 0.000 0.260 195 G HA3 -0.384 3.583 3.960 0.011 0.000 0.260 195 G C 0.503 175.365 174.900 -0.063 0.000 0.977 195 G CA 0.528 45.597 45.100 -0.051 0.000 0.641 195 G HN 0.508 nan 8.290 nan 0.000 0.533 196 Q N -0.744 119.002 119.800 -0.090 0.000 2.472 196 Q HA 0.327 4.673 4.340 0.011 0.000 0.208 196 Q C 2.152 178.092 176.000 -0.101 0.000 0.958 196 Q CA 0.577 56.326 55.803 -0.091 0.000 0.932 196 Q CB 0.073 28.750 28.738 -0.103 0.000 1.007 196 Q HN 0.656 nan 8.270 nan 0.000 0.508 197 L N -0.241 120.913 121.223 -0.115 0.000 2.693 197 L HA 0.044 4.390 4.340 0.011 0.000 0.235 197 L C 1.488 178.311 176.870 -0.079 0.000 1.127 197 L CA -0.200 54.574 54.840 -0.109 0.000 0.914 197 L CB 0.199 42.170 42.059 -0.148 0.000 1.193 197 L HN 0.191 nan 8.230 nan 0.000 0.502 198 L N 0.397 121.583 121.223 -0.062 0.000 2.051 198 L HA -0.256 4.090 4.340 0.011 0.000 0.214 198 L C 1.372 178.218 176.870 -0.039 0.000 1.076 198 L CA 2.020 56.833 54.840 -0.044 0.000 0.758 198 L CB -0.239 41.800 42.059 -0.033 0.000 0.890 198 L HN 0.281 nan 8.230 nan 0.000 0.433 199 D N -1.182 119.195 120.400 -0.039 0.000 2.402 199 D HA 0.029 4.675 4.640 0.011 0.000 0.216 199 D C 0.223 176.500 176.300 -0.037 0.000 1.128 199 D CA -0.084 53.896 54.000 -0.033 0.000 0.833 199 D CB -0.395 40.389 40.800 -0.027 0.000 0.971 199 D HN 0.418 nan 8.370 nan 0.000 0.503 200 N N 1.915 120.585 118.700 -0.049 0.000 2.447 200 N HA -0.074 4.673 4.740 0.011 0.000 0.263 200 N C 0.854 176.338 175.510 -0.045 0.000 1.226 200 N CA 0.446 53.465 53.050 -0.052 0.000 0.906 200 N CB 1.115 39.558 38.487 -0.074 0.000 1.060 200 N HN 0.094 nan 8.380 nan 0.000 0.468 201 E N 2.541 122.719 120.200 -0.036 0.000 2.106 201 E HA -0.130 4.227 4.350 0.011 0.000 0.192 201 E C 1.697 178.280 176.600 -0.028 0.000 0.984 201 E CA 0.946 57.330 56.400 -0.028 0.000 0.806 201 E CB 0.198 29.885 29.700 -0.022 0.000 0.750 201 E HN 0.487 nan 8.360 nan 0.000 0.458 202 V N 1.543 121.436 119.914 -0.034 0.000 2.255 202 V HA -0.274 3.852 4.120 0.011 0.000 0.247 202 V C 2.333 178.405 176.094 -0.036 0.000 1.051 202 V CA 1.621 63.901 62.300 -0.033 0.000 1.018 202 V CB -0.435 31.363 31.823 -0.042 0.000 0.641 202 V HN 0.261 nan 8.190 nan 0.000 0.445 203 L N 0.378 121.567 121.223 -0.057 0.000 2.093 203 L HA -0.161 4.185 4.340 0.011 0.000 0.208 203 L C 2.783 179.638 176.870 -0.025 0.000 1.085 203 L CA 1.978 56.784 54.840 -0.055 0.000 0.755 203 L CB -0.976 41.029 42.059 -0.091 0.000 0.904 203 L HN 0.614 nan 8.230 nan 0.000 0.435 204 T N -2.275 112.262 114.554 -0.028 0.000 2.821 204 T HA -0.245 4.111 4.350 0.011 0.000 0.267 204 T C 1.718 176.412 174.700 -0.011 0.000 1.046 204 T CA 1.290 63.378 62.100 -0.020 0.000 1.139 204 T CB -0.463 68.391 68.868 -0.023 0.000 0.871 204 T HN 0.526 nan 8.240 nan 0.000 0.454 205 Q N 1.077 120.871 119.800 -0.009 0.000 2.079 205 Q HA 0.039 4.386 4.340 0.011 0.000 0.200 205 Q C 2.348 178.352 176.000 0.008 0.000 0.974 205 Q CA 1.324 57.123 55.803 -0.007 0.000 0.840 205 Q CB -0.782 27.951 28.738 -0.007 0.000 0.898 205 Q HN 0.511 nan 8.270 nan 0.000 0.430 206 I N 1.633 122.225 120.570 0.037 0.000 2.179 206 I HA -0.265 3.912 4.170 0.011 0.000 0.242 206 I C 2.661 178.870 176.117 0.153 0.000 1.088 206 I CA 0.940 62.308 61.300 0.114 0.000 1.357 206 I CB -0.623 37.457 38.000 0.133 0.000 1.051 206 I HN 0.343 nan 8.210 nan 0.000 0.409 207 A N 0.873 123.741 122.820 0.080 0.000 1.873 207 A HA -0.293 4.033 4.320 0.011 0.000 0.218 207 A C 2.194 179.777 177.584 -0.002 0.000 1.193 207 A CA 2.228 54.283 52.037 0.030 0.000 0.629 207 A CB -0.843 18.152 19.000 -0.009 0.000 0.826 207 A HN 0.489 nan 8.150 nan 0.000 0.447 208 E N -0.575 119.617 120.200 -0.014 0.000 2.049 208 E HA -0.258 4.099 4.350 0.011 0.000 0.198 208 E C 2.174 178.742 176.600 -0.054 0.000 1.007 208 E CA 1.509 57.889 56.400 -0.033 0.000 0.809 208 E CB -0.228 29.454 29.700 -0.030 0.000 0.749 208 E HN 0.621 nan 8.360 nan 0.000 0.450 209 K N 0.404 120.758 120.400 -0.076 0.000 2.044 209 K HA -0.204 4.122 4.320 0.011 0.000 0.210 209 K C 1.831 178.295 176.600 -0.228 0.000 1.049 209 K CA 1.469 57.653 56.287 -0.172 0.000 0.927 209 K CB -0.105 32.242 32.500 -0.255 0.000 0.713 209 K HN 0.296 nan 8.250 nan 0.000 0.443 210 H N 0.035 119.091 119.070 -0.023 0.000 2.547 210 H HA 0.012 4.575 4.556 0.011 0.000 0.266 210 H C 0.403 175.635 175.328 -0.160 0.000 0.988 210 H CA 0.237 56.250 56.048 -0.057 0.000 1.147 210 H CB 0.015 29.758 29.762 -0.032 0.000 1.365 210 H HN 0.318 nan 8.280 nan 0.000 0.589 211 N N 1.478 120.144 118.700 -0.055 0.000 2.727 211 N HA -0.173 4.573 4.740 0.011 0.000 0.249 211 N C -0.643 174.778 175.510 -0.149 0.000 1.048 211 N CA 0.657 53.657 53.050 -0.083 0.000 0.714 211 N CB -0.438 38.010 38.487 -0.065 0.000 0.959 211 N HN 0.335 nan 8.380 nan 0.000 0.544 212 K N -0.592 119.695 120.400 -0.188 0.000 2.346 212 K HA 0.493 4.819 4.320 0.011 0.000 0.238 212 K C 0.376 176.892 176.600 -0.141 0.000 1.039 212 K CA -0.479 55.648 56.287 -0.266 0.000 0.861 212 K CB 1.207 33.352 32.500 -0.591 0.000 1.278 212 K HN 0.218 nan 8.250 nan 0.000 0.460 213 S N -1.027 114.605 115.700 -0.114 0.000 2.652 213 S HA 0.178 4.655 4.470 0.011 0.000 0.270 213 S C 1.398 175.977 174.600 -0.036 0.000 1.243 213 S CA -0.755 57.412 58.200 -0.054 0.000 0.999 213 S CB 1.054 64.237 63.200 -0.028 0.000 0.973 213 S HN 0.233 nan 8.310 nan 0.000 0.544 214 V N 1.758 121.659 119.914 -0.023 0.000 2.332 214 V HA -0.196 3.931 4.120 0.011 0.000 0.248 214 V C 2.941 179.034 176.094 -0.002 0.000 1.055 214 V CA 2.436 64.725 62.300 -0.018 0.000 1.038 214 V CB -1.723 30.081 31.823 -0.032 0.000 0.651 214 V HN 1.019 nan 8.190 nan 0.000 0.450 215 A N -1.009 121.815 122.820 0.007 0.000 1.902 215 A HA -0.300 4.026 4.320 0.011 0.000 0.217 215 A C 2.167 179.797 177.584 0.077 0.000 1.181 215 A CA 1.995 54.053 52.037 0.035 0.000 0.623 215 A CB -0.481 18.539 19.000 0.034 0.000 0.818 215 A HN 0.618 nan 8.150 nan 0.000 0.443 216 Q N -0.549 119.284 119.800 0.055 0.000 2.096 216 Q HA -0.134 4.212 4.340 0.011 0.000 0.204 216 Q C 2.164 178.294 176.000 0.217 0.000 0.982 216 Q CA 1.770 57.625 55.803 0.086 0.000 0.850 216 Q CB -0.396 28.314 28.738 -0.048 0.000 0.901 216 Q HN 0.498 nan 8.270 nan 0.000 0.422 217 V N 1.001 121.020 119.914 0.175 0.000 2.255 217 V HA -0.300 3.827 4.120 0.011 0.000 0.247 217 V C 2.142 178.351 176.094 0.192 0.000 1.051 217 V CA 1.837 64.281 62.300 0.240 0.000 1.018 217 V CB -0.529 31.371 31.823 0.127 0.000 0.641 217 V HN 0.363 nan 8.190 nan 0.000 0.445 218 I N -0.670 119.968 120.570 0.114 0.000 2.163 218 I HA -0.255 3.922 4.170 0.011 0.000 0.243 218 I C 2.343 178.651 176.117 0.317 0.000 1.085 218 I CA 1.267 62.650 61.300 0.138 0.000 1.347 218 I CB -0.413 37.611 38.000 0.040 0.000 1.044 218 I HN 0.253 nan 8.210 nan 0.000 0.408 219 L N 0.357 121.727 121.223 0.246 0.000 2.046 219 L HA -0.184 4.163 4.340 0.011 0.000 0.208 219 L C 2.599 179.592 176.870 0.206 0.000 1.077 219 L CA 1.667 56.661 54.840 0.256 0.000 0.747 219 L CB -1.437 40.791 42.059 0.282 0.000 0.896 219 L HN 0.212 nan 8.230 nan 0.000 0.432 220 R N -0.949 119.635 120.500 0.140 0.000 2.105 220 R HA -0.254 4.092 4.340 0.011 0.000 0.239 220 R C 2.229 178.529 176.300 -0.000 0.000 1.135 220 R CA 1.583 57.649 56.100 -0.057 0.000 0.967 220 R CB -0.934 29.195 30.300 -0.286 0.000 0.861 220 R HN 0.416 nan 8.270 nan 0.000 0.442 221 W N 1.469 122.727 121.300 -0.071 0.000 2.338 221 W HA -0.181 4.486 4.660 0.012 0.000 0.304 221 W C 1.296 177.859 176.519 0.074 0.000 1.212 221 W CA 1.977 59.293 57.345 -0.047 0.000 1.264 221 W CB -0.278 29.189 29.460 0.012 0.000 1.142 221 W HN 0.151 nan 8.180 nan 0.000 0.512 222 D N 0.397 120.962 120.400 0.276 0.000 2.092 222 D HA -0.245 4.402 4.640 0.011 0.000 0.193 222 D C 2.340 178.651 176.300 0.019 0.000 0.994 222 D CA 2.236 56.357 54.000 0.200 0.000 0.828 222 D CB -0.988 40.003 40.800 0.317 0.000 0.963 222 D HN 0.246 nan 8.370 nan 0.000 0.450 223 L N 0.530 121.742 121.223 -0.018 0.000 2.042 223 L HA -0.207 4.139 4.340 0.011 0.000 0.210 223 L C 2.537 179.223 176.870 -0.307 0.000 1.076 223 L CA 1.230 55.959 54.840 -0.186 0.000 0.749 223 L CB -0.509 41.442 42.059 -0.180 0.000 0.893 223 L HN 0.067 nan 8.230 nan 0.000 0.432 224 Q N -1.082 118.551 119.800 -0.279 0.000 2.224 224 Q HA -0.171 4.176 4.340 0.011 0.000 0.203 224 Q C 1.783 177.587 176.000 -0.327 0.000 0.970 224 Q CA 0.841 56.455 55.803 -0.316 0.000 0.865 224 Q CB -0.032 28.517 28.738 -0.315 0.000 0.922 224 Q HN 0.551 nan 8.270 nan 0.000 0.445 225 H N -0.799 118.089 119.070 -0.303 0.000 2.547 225 H HA 0.093 4.656 4.556 0.012 0.000 0.266 225 H C 1.063 176.272 175.328 -0.199 0.000 0.988 225 H CA 0.861 56.737 56.048 -0.288 0.000 1.147 225 H CB 0.337 29.846 29.762 -0.422 0.000 1.365 225 H HN 0.432 nan 8.280 nan 0.000 0.589 226 G N 0.815 109.573 108.800 -0.070 0.000 2.198 226 G HA2 -0.251 3.716 3.960 0.011 0.000 0.257 226 G HA3 -0.251 3.716 3.960 0.011 0.000 0.257 226 G C -0.090 174.973 174.900 0.273 0.000 1.042 226 G CA 0.471 45.610 45.100 0.064 0.000 0.791 226 G HN 0.239 nan 8.290 nan 0.000 0.502 227 V N 0.634 120.648 119.914 0.167 0.000 2.384 227 V HA 0.499 4.626 4.120 0.011 0.000 0.287 227 V C 1.054 177.323 176.094 0.292 0.000 1.020 227 V CA -0.924 61.426 62.300 0.083 0.000 0.850 227 V CB 1.803 33.465 31.823 -0.269 0.000 0.987 227 V HN 0.253 nan 8.190 nan 0.000 0.436 228 V N 4.241 124.285 119.914 0.216 0.000 2.763 228 V HA 0.234 4.360 4.120 0.011 0.000 0.306 228 V C 0.622 176.789 176.094 0.121 0.000 1.059 228 V CA 0.661 63.069 62.300 0.180 0.000 1.138 228 V CB 1.406 33.169 31.823 -0.099 0.000 0.940 228 V HN 0.988 nan 8.190 nan 0.000 0.489 229 T N 5.092 119.697 114.554 0.084 0.000 2.912 229 T HA 0.665 5.021 4.350 0.011 0.000 0.299 229 T C -0.536 174.048 174.700 -0.194 0.000 1.052 229 T CA -0.563 61.530 62.100 -0.011 0.000 0.996 229 T CB 0.924 69.806 68.868 0.023 0.000 1.070 229 T HN 0.598 nan 8.240 nan 0.000 0.465 230 I N 2.830 123.340 120.570 -0.100 0.000 2.925 230 I HA 0.468 4.645 4.170 0.011 0.000 0.296 230 I C -2.654 173.450 176.117 -0.022 0.000 1.413 230 I CA -2.325 58.938 61.300 -0.062 0.000 0.932 230 I CB 1.114 39.168 38.000 0.091 0.000 1.873 230 I HN 0.273 nan 8.210 nan 0.000 0.619 231 P HA 0.018 nan 4.420 nan 0.000 0.268 231 P C -0.606 176.705 177.300 0.019 0.000 1.205 231 P CA 0.028 63.119 63.100 -0.014 0.000 0.771 231 P CB 1.143 32.841 31.700 -0.003 0.000 0.858 232 K N 1.767 122.147 120.400 -0.033 0.000 2.205 232 K HA 0.447 4.774 4.320 0.011 0.000 0.279 232 K C -0.654 175.853 176.600 -0.154 0.000 1.027 232 K CA -0.331 55.838 56.287 -0.197 0.000 0.932 232 K CB 0.464 32.575 32.500 -0.650 0.000 1.032 232 K HN 0.528 nan 8.250 nan 0.000 0.466 233 S N 4.979 120.588 115.700 -0.152 0.000 2.560 233 S HA 0.290 4.767 4.470 0.011 0.000 0.283 233 S C 0.089 174.604 174.600 -0.141 0.000 1.141 233 S CA -0.915 57.207 58.200 -0.129 0.000 0.902 233 S CB 0.890 64.047 63.200 -0.072 0.000 1.104 233 S HN 0.593 nan 8.310 nan 0.000 0.454 234 I N 2.185 122.675 120.570 -0.134 0.000 3.039 234 I HA 0.201 4.377 4.170 0.011 0.000 0.270 234 I C 0.783 176.846 176.117 -0.091 0.000 1.150 234 I CA 0.565 61.799 61.300 -0.110 0.000 1.448 234 I CB -0.490 37.452 38.000 -0.096 0.000 1.197 234 I HN 0.590 nan 8.210 nan 0.000 0.450 235 K N 1.849 122.188 120.400 -0.102 0.000 2.276 235 K HA 0.037 4.364 4.320 0.011 0.000 0.283 235 K C 0.977 177.514 176.600 -0.106 0.000 1.044 235 K CA -0.047 56.199 56.287 -0.069 0.000 0.944 235 K CB 1.589 34.070 32.500 -0.033 0.000 1.012 235 K HN 0.048 nan 8.250 nan 0.000 0.472 236 E N 2.103 122.292 120.200 -0.018 0.000 2.085 236 E HA -0.308 4.048 4.350 0.011 0.000 0.194 236 E C 1.755 178.358 176.600 0.006 0.000 0.994 236 E CA 1.879 58.274 56.400 -0.010 0.000 0.801 236 E CB 0.024 29.738 29.700 0.025 0.000 0.743 236 E HN 0.735 nan 8.360 nan 0.000 0.453 237 H N -0.548 118.526 119.070 0.008 0.000 2.387 237 H HA -0.023 4.540 4.556 0.011 0.000 0.299 237 H C 1.990 177.335 175.328 0.029 0.000 1.099 237 H CA 1.454 57.512 56.048 0.017 0.000 1.315 237 H CB -0.033 29.733 29.762 0.007 0.000 1.380 237 H HN -0.035 nan 8.280 nan 0.000 0.513 238 R N 0.523 120.588 120.500 -0.726 0.000 2.073 238 R HA 0.022 4.369 4.340 0.011 0.000 0.229 238 R C 2.605 178.844 176.300 -0.102 0.000 1.120 238 R CA 1.171 57.026 56.100 -0.408 0.000 0.967 238 R CB -0.457 29.587 30.300 -0.426 0.000 0.862 238 R HN 0.438 nan 8.270 nan 0.000 0.436 239 I N 0.885 121.407 120.570 -0.079 0.000 2.145 239 I HA -0.341 3.836 4.170 0.011 0.000 0.244 239 I C 2.339 178.572 176.117 0.194 0.000 1.075 239 I CA 1.617 62.941 61.300 0.039 0.000 1.332 239 I CB -0.365 37.569 38.000 -0.110 0.000 1.033 239 I HN 0.063 nan 8.210 nan 0.000 0.410 240 I N 0.096 120.734 120.570 0.113 0.000 2.252 240 I HA -0.270 3.907 4.170 0.011 0.000 0.245 240 I C 2.702 178.883 176.117 0.107 0.000 1.102 240 I CA 1.343 62.726 61.300 0.138 0.000 1.385 240 I CB -0.409 37.649 38.000 0.097 0.000 1.064 240 I HN 0.291 nan 8.210 nan 0.000 0.414 241 E N 1.141 121.385 120.200 0.073 0.000 2.051 241 E HA -0.243 4.113 4.350 0.011 0.000 0.192 241 E C 1.832 178.465 176.600 0.056 0.000 0.991 241 E CA 1.299 57.729 56.400 0.051 0.000 0.799 241 E CB -0.017 29.708 29.700 0.042 0.000 0.748 241 E HN 0.422 nan 8.360 nan 0.000 0.449 242 N N 0.465 119.234 118.700 0.116 0.000 2.205 242 N HA -0.148 4.598 4.740 0.011 0.000 0.186 242 N C 1.339 176.942 175.510 0.154 0.000 1.015 242 N CA 1.330 54.499 53.050 0.199 0.000 0.862 242 N CB -0.262 38.425 38.487 0.333 0.000 0.986 242 N HN 0.223 nan 8.380 nan 0.000 0.429 243 A N -0.465 122.344 122.820 -0.019 0.000 2.238 243 A HA 0.025 4.352 4.320 0.011 0.000 0.210 243 A C 0.685 178.072 177.584 -0.328 0.000 1.179 243 A CA 0.012 51.743 52.037 -0.510 0.000 0.827 243 A CB 0.115 18.855 19.000 -0.434 0.000 0.856 243 A HN 0.020 nan 8.150 nan 0.000 0.488 244 D N 1.058 121.375 120.400 -0.138 0.000 2.713 244 D HA 0.227 4.873 4.640 0.011 0.000 0.229 244 D C 0.646 176.874 176.300 -0.120 0.000 1.136 244 D CA -0.066 53.890 54.000 -0.073 0.000 1.010 244 D CB -0.469 40.321 40.800 -0.017 0.000 1.084 244 D HN 0.572 nan 8.370 nan 0.000 0.495 245 I N -2.648 117.707 120.570 -0.358 0.000 4.225 245 I HA 0.316 4.493 4.170 0.011 0.000 0.327 245 I C -0.053 175.805 176.117 -0.431 0.000 1.422 245 I CA -0.435 60.710 61.300 -0.258 0.000 1.150 245 I CB -0.095 37.717 38.000 -0.315 0.000 1.192 245 I HN -0.139 nan 8.210 nan 0.000 0.440 246 F N 2.322 122.296 119.950 0.040 0.000 2.641 246 F HA 0.216 4.749 4.527 0.010 0.000 0.302 246 F C 1.023 176.834 175.800 0.018 0.000 1.098 246 F CA -0.302 57.682 58.000 -0.026 0.000 1.318 246 F CB 0.244 39.201 39.000 -0.070 0.000 1.035 246 F HN 0.233 nan 8.300 nan 0.000 0.551 247 D N -0.113 120.411 120.400 0.206 0.000 2.563 247 D HA 0.111 4.758 4.640 0.011 0.000 0.237 247 D C -0.091 176.362 176.300 0.255 0.000 1.282 247 D CA -0.126 53.984 54.000 0.183 0.000 0.816 247 D CB -0.625 40.259 40.800 0.140 0.000 1.066 247 D HN 0.274 nan 8.370 nan 0.000 0.501 248 F N -0.403 119.519 119.950 -0.046 0.000 2.686 248 F HA 0.705 5.239 4.527 0.011 0.000 0.311 248 F C -1.681 174.048 175.800 -0.118 0.000 1.128 248 F CA -1.194 56.769 58.000 -0.061 0.000 0.946 248 F CB 1.683 40.640 39.000 -0.072 0.000 1.336 248 F HN -0.111 nan 8.300 nan 0.000 0.457 249 E N 2.876 122.859 120.200 -0.361 0.000 2.314 249 E HA 0.517 4.873 4.350 0.011 0.000 0.272 249 E C -2.084 174.270 176.600 -0.409 0.000 0.884 249 E CA -1.005 55.102 56.400 -0.490 0.000 0.753 249 E CB 2.556 32.120 29.700 -0.227 0.000 1.213 249 E HN 0.867 nan 8.360 nan 0.000 0.432 250 L N 3.165 124.132 121.223 -0.428 0.000 2.290 250 L HA 0.260 4.607 4.340 0.011 0.000 0.284 250 L C 0.726 177.566 176.870 -0.050 0.000 1.078 250 L CA -0.669 54.057 54.840 -0.191 0.000 0.815 250 L CB 1.156 43.136 42.059 -0.133 0.000 1.162 250 L HN 0.723 nan 8.230 nan 0.000 0.435 251 S N 1.544 117.285 115.700 0.067 0.000 2.587 251 S HA -0.034 4.443 4.470 0.011 0.000 0.260 251 S C 0.740 175.359 174.600 0.032 0.000 1.353 251 S CA -0.364 57.868 58.200 0.052 0.000 0.995 251 S CB 1.104 64.353 63.200 0.083 0.000 0.912 251 S HN 0.666 nan 8.310 nan 0.000 0.568 252 Q N 0.589 120.402 119.800 0.022 0.000 2.119 252 Q HA -0.132 4.215 4.340 0.011 0.000 0.201 252 Q C 2.106 178.134 176.000 0.047 0.000 0.972 252 Q CA 2.182 57.998 55.803 0.021 0.000 0.847 252 Q CB -0.459 28.290 28.738 0.017 0.000 0.903 252 Q HN 0.928 nan 8.270 nan 0.000 0.433 253 E N -0.318 119.912 120.200 0.050 0.000 2.077 253 E HA -0.232 4.124 4.350 0.011 0.000 0.193 253 E C 0.972 177.615 176.600 0.071 0.000 0.989 253 E CA 1.490 57.923 56.400 0.056 0.000 0.800 253 E CB -0.121 29.607 29.700 0.047 0.000 0.746 253 E HN 0.421 nan 8.360 nan 0.000 0.452 254 D N 0.547 120.998 120.400 0.086 0.000 2.097 254 D HA -0.186 4.461 4.640 0.011 0.000 0.195 254 D C 2.096 178.466 176.300 0.117 0.000 0.989 254 D CA 1.125 55.187 54.000 0.104 0.000 0.827 254 D CB -0.238 40.651 40.800 0.148 0.000 0.966 254 D HN 0.281 nan 8.370 nan 0.000 0.456 255 M N 1.083 120.759 119.600 0.127 0.000 2.082 255 M HA -0.151 4.336 4.480 0.011 0.000 0.258 255 M C 1.546 177.993 176.300 0.245 0.000 1.069 255 M CA 1.322 56.742 55.300 0.199 0.000 1.102 255 M CB -0.871 31.759 32.600 0.049 0.000 1.336 255 M HN -0.018 nan 8.290 nan 0.000 0.404 256 D N 0.079 120.573 120.400 0.157 0.000 2.117 256 D HA -0.101 4.546 4.640 0.011 0.000 0.198 256 D C 2.048 178.425 176.300 0.128 0.000 0.982 256 D CA 1.054 55.144 54.000 0.151 0.000 0.828 256 D CB -0.216 40.645 40.800 0.103 0.000 0.967 256 D HN 0.391 nan 8.370 nan 0.000 0.464 257 K N 0.265 120.720 120.400 0.091 0.000 2.097 257 K HA -0.044 4.283 4.320 0.011 0.000 0.206 257 K C 2.275 178.889 176.600 0.023 0.000 1.049 257 K CA 0.597 56.915 56.287 0.051 0.000 0.933 257 K CB -0.003 32.518 32.500 0.036 0.000 0.717 257 K HN 0.169 nan 8.250 nan 0.000 0.442 258 I N 1.258 121.837 120.570 0.015 0.000 2.252 258 I HA -0.245 3.932 4.170 0.011 0.000 0.245 258 I C 1.529 177.615 176.117 -0.052 0.000 1.102 258 I CA 1.112 62.322 61.300 -0.150 0.000 1.385 258 I CB -0.216 37.517 38.000 -0.445 0.000 1.064 258 I HN 0.072 nan 8.210 nan 0.000 0.414 259 D N 1.160 121.695 120.400 0.225 0.000 2.218 259 D HA -0.121 4.526 4.640 0.011 0.000 0.204 259 D C 2.139 178.530 176.300 0.152 0.000 0.976 259 D CA 1.248 55.440 54.000 0.320 0.000 0.853 259 D CB -0.095 40.938 40.800 0.390 0.000 0.939 259 D HN 0.339 nan 8.370 nan 0.000 0.481 260 A N 0.160 123.036 122.820 0.093 0.000 2.168 260 A HA -0.015 4.312 4.320 0.011 0.000 0.215 260 A C 2.051 179.650 177.584 0.026 0.000 1.152 260 A CA 0.302 52.374 52.037 0.057 0.000 0.716 260 A CB -0.514 18.514 19.000 0.046 0.000 0.794 260 A HN 0.230 nan 8.150 nan 0.000 0.465 261 L N -0.141 121.079 121.223 -0.005 0.000 2.622 261 L HA -0.046 4.301 4.340 0.011 0.000 0.233 261 L C 0.838 177.707 176.870 -0.002 0.000 1.156 261 L CA -0.171 54.651 54.840 -0.031 0.000 0.866 261 L CB -0.790 41.210 42.059 -0.098 0.000 0.980 261 L HN 0.404 nan 8.230 nan 0.000 0.448 262 N N 1.392 120.110 118.700 0.030 0.000 2.454 262 N HA -0.052 4.695 4.740 0.011 0.000 0.260 262 N C 0.344 175.882 175.510 0.046 0.000 1.218 262 N CA 0.817 53.898 53.050 0.051 0.000 0.904 262 N CB 0.474 39.007 38.487 0.077 0.000 1.065 262 N HN 0.037 nan 8.380 nan 0.000 0.462 263 K N 1.439 121.871 120.400 0.054 0.000 2.589 263 K HA 0.093 4.420 4.320 0.011 0.000 0.198 263 K C -1.034 175.602 176.600 0.061 0.000 1.114 263 K CA -0.361 55.956 56.287 0.050 0.000 1.070 263 K CB 0.433 32.958 32.500 0.042 0.000 0.860 263 K HN 0.585 nan 8.250 nan 0.000 0.536 264 D N 2.740 123.181 120.400 0.068 0.000 2.740 264 D HA -0.205 4.441 4.640 0.011 0.000 0.231 264 D C -0.408 175.946 176.300 0.089 0.000 1.194 264 D CA 1.282 55.326 54.000 0.074 0.000 0.673 264 D CB -0.698 40.139 40.800 0.063 0.000 0.995 264 D HN 0.475 nan 8.370 nan 0.000 0.411 265 E N 0.642 120.913 120.200 0.118 0.000 2.155 265 E HA 0.369 4.725 4.350 0.011 0.000 0.264 265 E C -0.349 176.378 176.600 0.212 0.000 0.886 265 E CA -0.750 55.733 56.400 0.138 0.000 0.752 265 E CB 1.010 30.777 29.700 0.112 0.000 1.133 265 E HN 0.067 nan 8.360 nan 0.000 0.414 266 R N 2.617 123.229 120.500 0.187 0.000 2.407 266 R HA 0.229 4.575 4.340 0.011 0.000 0.303 266 R C 0.954 177.388 176.300 0.224 0.000 0.981 266 R CA -0.368 55.877 56.100 0.242 0.000 0.905 266 R CB 1.624 32.053 30.300 0.215 0.000 1.099 266 R HN 0.491 nan 8.270 nan 0.000 0.459 267 V N -0.683 119.396 119.914 0.274 0.000 3.471 267 V HA 0.296 4.422 4.120 0.011 0.000 0.258 267 V C 0.780 177.059 176.094 0.308 0.000 1.192 267 V CA 0.601 63.032 62.300 0.219 0.000 1.116 267 V CB 0.185 32.091 31.823 0.139 0.000 0.792 267 V HN 0.697 nan 8.190 nan 0.000 0.459 268 G N 0.585 109.643 108.800 0.431 0.000 2.521 268 G HA2 0.656 4.623 3.960 0.011 0.000 0.323 268 G HA3 0.656 4.623 3.960 0.011 0.000 0.323 268 G C -2.971 172.102 174.900 0.289 0.000 1.211 268 G CA -1.715 43.632 45.100 0.411 0.000 0.979 268 G HN 0.265 nan 8.290 nan 0.000 0.490 269 P HA 0.054 nan 4.420 nan 0.000 0.269 269 P C -0.333 177.106 177.300 0.232 0.000 1.217 269 P CA -0.527 62.618 63.100 0.075 0.000 0.783 269 P CB 0.539 32.040 31.700 -0.332 0.000 0.898 270 N N 2.687 121.473 118.700 0.142 0.000 2.458 270 N HA 0.084 4.830 4.740 0.011 0.000 0.270 270 N C -1.589 174.048 175.510 0.213 0.000 1.102 270 N CA -2.116 51.046 53.050 0.187 0.000 0.967 270 N CB 0.514 39.069 38.487 0.114 0.000 1.078 270 N HN 0.186 nan 8.380 nan 0.000 0.471 271 P HA -0.025 nan 4.420 nan 0.000 0.226 271 P C 0.115 177.522 177.300 0.177 0.000 1.153 271 P CA 0.862 64.175 63.100 0.355 0.000 0.777 271 P CB 0.524 32.377 31.700 0.254 0.000 0.794 272 D N -0.126 120.380 120.400 0.177 0.000 2.347 272 D HA -0.033 4.614 4.640 0.011 0.000 0.213 272 D C 1.632 177.966 176.300 0.057 0.000 0.985 272 D CA 0.727 54.815 54.000 0.146 0.000 0.879 272 D CB 0.204 41.082 40.800 0.130 0.000 0.919 272 D HN 0.375 nan 8.370 nan 0.000 0.526 273 E N -0.349 119.872 120.200 0.036 0.000 2.372 273 E HA 0.059 4.415 4.350 0.011 0.000 0.201 273 E C 0.443 177.013 176.600 -0.050 0.000 0.938 273 E CA -0.215 56.181 56.400 -0.007 0.000 0.944 273 E CB 0.679 30.378 29.700 -0.000 0.000 0.937 273 E HN -0.026 nan 8.360 nan 0.000 0.495 274 L N 2.769 123.940 121.223 -0.087 0.000 2.384 274 L HA 0.175 4.521 4.340 0.011 0.000 0.258 274 L C -0.965 175.863 176.870 -0.070 0.000 1.266 274 L CA 0.296 55.044 54.840 -0.154 0.000 1.162 274 L CB -0.174 41.624 42.059 -0.434 0.000 1.375 274 L HN -0.032 nan 8.230 nan 0.000 0.420 275 L N 5.077 126.256 121.223 -0.072 0.000 2.262 275 L HA 0.440 4.787 4.340 0.011 0.000 0.288 275 L C -0.222 176.597 176.870 -0.085 0.000 1.035 275 L CA -0.544 54.202 54.840 -0.157 0.000 0.820 275 L CB 0.220 42.207 42.059 -0.119 0.000 1.204 275 L HN 0.411 nan 8.230 nan 0.000 0.424 276 F N 0.000 119.879 119.950 -0.118 0.000 2.286 276 F HA 0.000 4.534 4.527 0.012 0.000 0.279 276 F CA 0.000 57.934 58.000 -0.111 0.000 1.383 276 F CB 0.000 38.891 39.000 -0.181 0.000 1.145 276 F HN 0.000 nan 8.300 nan 0.000 0.574