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 1qy9_1_B DATA FIRST_RESID 3 DATA SEQUENCE PQVYHVDAFT SQPFRGNSAG VVFPADNLSE AQXQLIAREL GHSETAFLLH DATA SEQUENCE SDDSDVRIRY FTPTVEVPIC GHATVAAHYV RAKVLGLGNC TIWQTSLAGK DATA SEQUENCE HRVTIEKHND DYRISLEQGT PGFEPPLEGE TRAAIINALH LTEDDILPGL DATA SEQUENCE PIQVATTGHS KVXIPLKPEV DIDALSPDLN ALTAISKKIG CNGFFPFQIR DATA SEQUENCE PGKNETDGRX FSPAIGIVED PVTGNANGPX GAWLVHHNVL PHDGNVLRVK DATA SEQUENCE GHQGRALGRD GXIEVTVTIR DNQPEKVTIS GTAVILFHAE WAIEL 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 3 P HA 0.000 nan 4.420 nan 0.000 0.216 3 P C 0.000 177.346 177.300 0.077 0.000 1.155 3 P CA 0.000 63.137 63.100 0.062 0.000 0.800 3 P CB 0.000 31.771 31.700 0.118 0.000 0.726 4 Q N 0.226 119.877 119.800 -0.248 0.000 2.433 4 Q HA 0.758 5.102 4.340 0.007 0.000 0.279 4 Q C -1.171 174.673 176.000 -0.259 0.000 1.105 4 Q CA -1.244 54.369 55.803 -0.317 0.000 0.815 4 Q CB 3.691 32.165 28.738 -0.439 0.000 1.403 4 Q HN 0.327 nan 8.270 nan 0.000 0.435 5 V N 1.680 121.400 119.914 -0.325 0.000 2.604 5 V HA 0.544 4.669 4.120 0.007 0.000 0.305 5 V C -1.926 174.084 176.094 -0.140 0.000 1.043 5 V CA -0.326 61.857 62.300 -0.195 0.000 0.888 5 V CB 1.193 32.758 31.823 -0.431 0.000 0.995 5 V HN 0.657 nan 8.190 nan 0.000 0.429 6 Y N 4.544 124.769 120.300 -0.124 0.000 2.409 6 Y HA 0.527 5.081 4.550 0.006 0.000 0.343 6 Y C -0.097 175.684 175.900 -0.198 0.000 0.973 6 Y CA -0.446 57.597 58.100 -0.096 0.000 1.064 6 Y CB 1.826 40.266 38.460 -0.033 0.000 1.207 6 Y HN 0.826 nan 8.280 nan 0.000 0.452 7 H N 2.428 121.267 119.070 -0.385 0.000 2.541 7 H HA 0.734 5.293 4.556 0.006 0.000 0.316 7 H C -1.605 173.527 175.328 -0.326 0.000 1.043 7 H CA -0.597 55.169 56.048 -0.470 0.000 1.232 7 H CB 0.694 29.824 29.762 -1.055 0.000 1.406 7 H HN 0.444 nan 8.280 nan 0.000 0.469 8 V N 5.035 124.855 119.914 -0.157 0.000 2.588 8 V HA 0.165 4.289 4.120 0.007 0.000 0.304 8 V C -0.628 175.407 176.094 -0.099 0.000 1.042 8 V CA -1.016 61.222 62.300 -0.102 0.000 0.877 8 V CB 1.876 33.613 31.823 -0.144 0.000 0.996 8 V HN 0.836 nan 8.190 nan 0.000 0.425 9 D N 3.674 124.031 120.400 -0.071 0.000 2.317 9 D HA 0.628 5.272 4.640 0.007 0.000 0.234 9 D C 0.104 176.323 176.300 -0.134 0.000 1.112 9 D CA 0.190 54.157 54.000 -0.056 0.000 0.840 9 D CB 2.018 42.797 40.800 -0.036 0.000 1.078 9 D HN 0.760 nan 8.370 nan 0.000 0.486 10 A N 1.758 124.512 122.820 -0.110 0.000 2.295 10 A HA 0.606 4.930 4.320 0.007 0.000 0.318 10 A C -0.161 177.368 177.584 -0.091 0.000 1.134 10 A CA -0.463 51.430 52.037 -0.240 0.000 0.827 10 A CB 0.356 19.160 19.000 -0.326 0.000 1.136 10 A HN 0.502 nan 8.150 nan 0.000 0.493 11 F N -0.986 118.927 119.950 -0.062 0.000 3.043 11 F HA -0.134 4.395 4.527 0.004 0.000 0.290 11 F C 0.574 176.347 175.800 -0.044 0.000 0.844 11 F CA 1.631 59.603 58.000 -0.047 0.000 1.184 11 F CB -1.821 37.160 39.000 -0.033 0.000 1.246 11 F HN 0.936 nan 8.300 nan 0.000 0.536 12 T N -1.640 112.941 114.554 0.045 0.000 2.893 12 T HA 0.532 4.887 4.350 0.007 0.000 0.337 12 T C 0.347 175.020 174.700 -0.044 0.000 1.587 12 T CA 0.080 62.194 62.100 0.024 0.000 1.066 12 T CB 1.200 70.090 68.868 0.036 0.000 1.414 12 T HN 0.237 nan 8.240 nan 0.000 0.488 13 S N 1.824 117.512 115.700 -0.019 0.000 2.539 13 S HA 0.279 4.754 4.470 0.007 0.000 0.221 13 S C 0.253 174.840 174.600 -0.022 0.000 0.987 13 S CA -0.446 57.735 58.200 -0.032 0.000 0.929 13 S CB -0.059 63.138 63.200 -0.004 0.000 0.832 13 S HN 0.697 nan 8.310 nan 0.000 0.492 14 Q N 2.747 122.542 119.800 -0.007 0.000 2.294 14 Q HA 0.399 4.744 4.340 0.007 0.000 0.257 14 Q C -2.760 173.216 176.000 -0.040 0.000 0.955 14 Q CA -2.297 53.507 55.803 0.001 0.000 0.936 14 Q CB 0.495 29.258 28.738 0.040 0.000 1.188 14 Q HN 0.198 nan 8.270 nan 0.000 0.420 15 P HA -0.085 nan 4.420 nan 0.000 0.266 15 P C -0.665 176.493 177.300 -0.236 0.000 1.195 15 P CA 0.241 63.129 63.100 -0.352 0.000 0.768 15 P CB 0.209 31.587 31.700 -0.537 0.000 0.838 16 F N -1.261 118.719 119.950 0.050 0.000 2.794 16 F HA -0.262 4.267 4.527 0.004 0.000 0.335 16 F C 0.998 176.834 175.800 0.059 0.000 0.653 16 F CA 0.916 58.951 58.000 0.058 0.000 1.266 16 F CB -1.399 37.629 39.000 0.045 0.000 1.666 16 F HN 0.346 nan 8.300 nan 0.000 0.314 17 R N 0.292 120.880 120.500 0.146 0.000 3.067 17 R HA 0.840 5.184 4.340 0.007 0.000 0.222 17 R C 1.321 177.674 176.300 0.089 0.000 1.551 17 R CA -0.226 55.944 56.100 0.116 0.000 1.034 17 R CB -0.329 30.028 30.300 0.095 0.000 1.889 17 R HN 0.378 nan 8.270 nan 0.000 0.526 18 G N 1.002 109.853 108.800 0.084 0.000 2.601 18 G HA2 -0.305 3.659 3.960 0.007 0.000 0.261 18 G HA3 -0.305 3.659 3.960 0.007 0.000 0.261 18 G C -0.481 174.467 174.900 0.079 0.000 1.289 18 G CA 0.082 45.237 45.100 0.092 0.000 0.920 18 G HN 0.504 nan 8.290 nan 0.000 0.571 19 N N 0.275 119.024 118.700 0.082 0.000 2.443 19 N HA 0.559 5.303 4.740 0.007 0.000 0.269 19 N C 0.306 175.871 175.510 0.092 0.000 0.985 19 N CA 0.353 53.413 53.050 0.017 0.000 0.921 19 N CB 1.413 39.814 38.487 -0.143 0.000 1.195 19 N HN 1.094 nan 8.380 nan 0.000 0.492 20 S N 2.176 117.937 115.700 0.101 0.000 2.584 20 S HA 0.821 5.296 4.470 0.007 0.000 0.273 20 S C -0.138 174.448 174.600 -0.025 0.000 1.311 20 S CA -0.612 57.624 58.200 0.061 0.000 1.034 20 S CB 1.327 64.634 63.200 0.178 0.000 0.939 20 S HN 0.633 nan 8.310 nan 0.000 0.513 21 A N 1.937 124.514 122.820 -0.405 0.000 2.549 21 A HA 0.810 5.134 4.320 0.007 0.000 0.297 21 A C 0.014 176.965 177.584 -1.055 0.000 1.061 21 A CA -0.517 51.150 52.037 -0.616 0.000 0.690 21 A CB 1.194 19.981 19.000 -0.355 0.000 1.287 21 A HN 1.365 nan 8.150 nan 0.000 0.402 22 G N -0.286 107.914 108.800 -0.999 0.000 2.400 22 G HA2 0.568 4.532 3.960 0.007 0.000 0.301 22 G HA3 0.568 4.532 3.960 0.007 0.000 0.301 22 G C -0.947 173.761 174.900 -0.320 0.000 1.154 22 G CA -0.392 44.403 45.100 -0.509 0.000 0.852 22 G HN 1.085 nan 8.290 nan 0.000 0.511 23 V N 1.538 121.332 119.914 -0.201 0.000 2.577 23 V HA 0.486 4.610 4.120 0.007 0.000 0.303 23 V C -0.406 175.638 176.094 -0.083 0.000 1.042 23 V CA -0.648 61.549 62.300 -0.171 0.000 0.872 23 V CB 1.674 33.430 31.823 -0.111 0.000 0.998 23 V HN 0.563 nan 8.190 nan 0.000 0.423 24 V N 5.985 125.784 119.914 -0.191 0.000 2.604 24 V HA 0.783 4.907 4.120 0.007 0.000 0.305 24 V C -0.660 175.497 176.094 0.105 0.000 1.043 24 V CA -0.552 61.707 62.300 -0.068 0.000 0.888 24 V CB 1.620 33.364 31.823 -0.130 0.000 0.995 24 V HN 0.871 nan 8.190 nan 0.000 0.429 25 F N 3.426 123.432 119.950 0.092 0.000 2.693 25 F HA 0.877 5.407 4.527 0.006 0.000 0.309 25 F C -3.335 172.520 175.800 0.092 0.000 1.129 25 F CA -2.861 55.169 58.000 0.050 0.000 0.948 25 F CB 1.233 40.217 39.000 -0.027 0.000 1.315 25 F HN 0.270 nan 8.300 nan 0.000 0.447 26 P HA 0.420 nan 4.420 nan 0.000 0.279 26 P C -0.351 176.996 177.300 0.078 0.000 1.239 26 P CA -0.207 62.993 63.100 0.167 0.000 0.789 26 P CB 1.510 33.225 31.700 0.024 0.000 0.933 27 A N 1.745 124.603 122.820 0.062 0.000 2.465 27 A HA 0.175 4.499 4.320 0.007 0.000 0.255 27 A C -0.036 177.532 177.584 -0.028 0.000 1.274 27 A CA -0.078 52.001 52.037 0.070 0.000 0.920 27 A CB -0.840 18.292 19.000 0.221 0.000 1.033 27 A HN 0.495 nan 8.150 nan 0.000 0.516 28 D N 0.537 120.890 120.400 -0.078 0.000 2.414 28 D HA 0.312 4.956 4.640 0.007 0.000 0.242 28 D C 0.443 176.706 176.300 -0.061 0.000 1.129 28 D CA 0.490 54.439 54.000 -0.086 0.000 0.885 28 D CB 0.209 40.925 40.800 -0.139 0.000 1.198 28 D HN 0.251 nan 8.370 nan 0.000 0.437 29 N N -0.348 118.320 118.700 -0.052 0.000 2.863 29 N HA -0.181 4.563 4.740 0.007 0.000 0.245 29 N C -1.029 174.433 175.510 -0.080 0.000 1.001 29 N CA 0.475 53.493 53.050 -0.053 0.000 0.901 29 N CB -0.978 37.486 38.487 -0.039 0.000 1.124 29 N HN 0.416 nan 8.380 nan 0.000 0.582 30 L N 0.986 122.147 121.223 -0.104 0.000 2.305 30 L HA 0.332 4.676 4.340 0.007 0.000 0.281 30 L C 1.078 177.852 176.870 -0.159 0.000 1.085 30 L CA -0.485 54.262 54.840 -0.156 0.000 0.813 30 L CB 1.013 42.949 42.059 -0.206 0.000 1.157 30 L HN 0.229 nan 8.230 nan 0.000 0.436 31 S N 1.368 116.973 115.700 -0.159 0.000 2.608 31 S HA 0.104 4.578 4.470 0.007 0.000 0.261 31 S C 0.873 175.362 174.600 -0.186 0.000 1.314 31 S CA -0.646 57.474 58.200 -0.134 0.000 0.992 31 S CB 0.980 64.115 63.200 -0.107 0.000 0.935 31 S HN 0.683 nan 8.310 nan 0.000 0.564 32 E N 0.902 121.034 120.200 -0.113 0.000 2.118 32 E HA -0.186 4.168 4.350 0.007 0.000 0.195 32 E C 2.227 178.707 176.600 -0.199 0.000 0.992 32 E CA 1.359 57.708 56.400 -0.085 0.000 0.804 32 E CB -0.473 29.253 29.700 0.043 0.000 0.741 32 E HN 0.790 nan 8.360 nan 0.000 0.458 33 A N 1.145 123.872 122.820 -0.154 0.000 1.929 33 A HA -0.104 4.220 4.320 0.007 0.000 0.216 33 A C 1.426 178.879 177.584 -0.218 0.000 1.176 33 A CA 0.582 52.529 52.037 -0.150 0.000 0.628 33 A CB -0.119 18.826 19.000 -0.091 0.000 0.816 33 A HN 0.142 nan 8.150 nan 0.000 0.444 37 L N 0.663 121.780 121.223 -0.177 0.000 2.056 37 L HA -0.014 4.330 4.340 0.007 0.000 0.207 37 L C 1.912 178.767 176.870 -0.025 0.000 1.078 37 L CA 1.535 56.325 54.840 -0.083 0.000 0.749 37 L CB -0.229 41.770 42.059 -0.100 0.000 0.901 37 L HN 0.307 nan 8.230 nan 0.000 0.433 38 I N -0.520 120.030 120.570 -0.033 0.000 2.252 38 I HA -0.251 3.923 4.170 0.007 0.000 0.245 38 I C 2.725 178.973 176.117 0.218 0.000 1.102 38 I CA 1.094 62.463 61.300 0.114 0.000 1.385 38 I CB -0.364 37.733 38.000 0.162 0.000 1.064 38 I HN 0.179 nan 8.210 nan 0.000 0.414 39 A N 0.610 123.565 122.820 0.226 0.000 1.902 39 A HA -0.243 4.081 4.320 0.007 0.000 0.217 39 A C 2.443 180.127 177.584 0.167 0.000 1.181 39 A CA 1.656 53.843 52.037 0.250 0.000 0.623 39 A CB -0.630 18.560 19.000 0.317 0.000 0.818 39 A HN 0.331 nan 8.150 nan 0.000 0.443 40 R N -0.514 120.055 120.500 0.114 0.000 2.083 40 R HA -0.212 4.132 4.340 0.007 0.000 0.237 40 R C 2.171 178.520 176.300 0.082 0.000 1.137 40 R CA 1.946 58.098 56.100 0.088 0.000 0.951 40 R CB -0.243 30.092 30.300 0.059 0.000 0.851 40 R HN 0.523 nan 8.270 nan 0.000 0.434 41 E N 0.597 120.854 120.200 0.095 0.000 2.077 41 E HA -0.153 4.202 4.350 0.007 0.000 0.193 41 E C 1.959 178.616 176.600 0.096 0.000 0.989 41 E CA 1.427 57.889 56.400 0.104 0.000 0.800 41 E CB -0.207 29.582 29.700 0.149 0.000 0.746 41 E HN 0.403 nan 8.360 nan 0.000 0.452 42 L N -1.430 119.859 121.223 0.110 0.000 2.156 42 L HA 0.081 4.425 4.340 0.007 0.000 0.208 42 L C 1.882 178.657 176.870 -0.157 0.000 1.095 42 L CA 0.727 55.577 54.840 0.017 0.000 0.770 42 L CB -0.454 41.668 42.059 0.106 0.000 0.914 42 L HN 0.492 nan 8.230 nan 0.000 0.439 43 G N -0.848 107.924 108.800 -0.046 0.000 2.184 43 G HA2 -0.293 3.671 3.960 0.007 0.000 0.264 43 G HA3 -0.293 3.671 3.960 0.007 0.000 0.264 43 G C 0.111 174.984 174.900 -0.045 0.000 0.975 43 G CA 0.274 45.350 45.100 -0.040 0.000 0.642 43 G HN 0.490 nan 8.290 nan 0.000 0.536 44 H N 0.605 119.716 119.070 0.069 0.000 2.757 44 H HA 0.414 4.974 4.556 0.007 0.000 0.370 44 H C 2.115 177.506 175.328 0.105 0.000 1.172 44 H CA 0.659 56.744 56.048 0.062 0.000 1.426 44 H CB 0.942 30.710 29.762 0.010 0.000 1.438 44 H HN 0.307 nan 8.280 nan 0.000 0.612 45 S N 0.555 116.418 115.700 0.271 0.000 2.387 45 S HA -0.182 4.293 4.470 0.007 0.000 0.230 45 S C 0.386 175.135 174.600 0.250 0.000 1.035 45 S CA 1.456 59.793 58.200 0.228 0.000 1.014 45 S CB 0.004 63.326 63.200 0.204 0.000 0.836 45 S HN 0.691 nan 8.310 nan 0.000 0.466 46 E N -0.746 119.613 120.200 0.264 0.000 2.356 46 E HA 0.607 4.961 4.350 0.007 0.000 0.275 46 E C -1.568 175.096 176.600 0.107 0.000 0.904 46 E CA -0.382 56.130 56.400 0.186 0.000 0.757 46 E CB 2.438 32.199 29.700 0.101 0.000 1.232 46 E HN 0.085 nan 8.360 nan 0.000 0.442 47 T N 1.152 115.790 114.554 0.141 0.000 2.824 47 T HA 0.692 5.046 4.350 0.007 0.000 0.282 47 T C -0.883 173.770 174.700 -0.079 0.000 0.993 47 T CA -0.640 61.438 62.100 -0.035 0.000 0.967 47 T CB 1.330 70.184 68.868 -0.023 0.000 0.960 47 T HN 0.485 nan 8.240 nan 0.000 0.441 48 A N 3.134 125.791 122.820 -0.271 0.000 2.301 48 A HA 0.780 5.105 4.320 0.007 0.000 0.298 48 A C -0.902 176.411 177.584 -0.450 0.000 1.185 48 A CA -0.455 51.384 52.037 -0.331 0.000 0.830 48 A CB 0.027 18.814 19.000 -0.355 0.000 1.112 48 A HN 0.729 nan 8.150 nan 0.000 0.508 49 F N 2.233 122.108 119.950 -0.125 0.000 2.426 49 F HA 0.461 4.993 4.527 0.008 0.000 0.348 49 F C -0.335 175.406 175.800 -0.098 0.000 1.124 49 F CA -0.708 57.265 58.000 -0.046 0.000 1.008 49 F CB 1.686 40.695 39.000 0.016 0.000 1.139 49 F HN 0.231 nan 8.300 nan 0.000 0.452 50 L N 5.051 126.317 121.223 0.072 0.000 2.275 50 L HA 0.508 4.852 4.340 0.007 0.000 0.288 50 L C -0.379 176.500 176.870 0.015 0.000 1.046 50 L CA -0.395 54.439 54.840 -0.010 0.000 0.805 50 L CB 0.832 42.854 42.059 -0.061 0.000 1.193 50 L HN 0.476 nan 8.230 nan 0.000 0.426 51 L N 2.824 124.041 121.223 -0.010 0.000 2.354 51 L HA 0.505 4.849 4.340 0.007 0.000 0.269 51 L C -0.297 176.592 176.870 0.031 0.000 1.005 51 L CA -1.180 53.639 54.840 -0.035 0.000 0.819 51 L CB 1.659 43.719 42.059 0.002 0.000 1.311 51 L HN 0.447 nan 8.230 nan 0.000 0.423 52 H N 0.814 119.895 119.070 0.019 0.000 2.871 52 H HA 0.261 4.821 4.556 0.007 0.000 0.355 52 H C -0.200 175.137 175.328 0.015 0.000 1.092 52 H CA -0.003 56.051 56.048 0.011 0.000 1.420 52 H CB 1.298 31.068 29.762 0.013 0.000 1.400 52 H HN 0.436 nan 8.280 nan 0.000 0.604 53 S N 0.173 115.961 115.700 0.147 0.000 2.548 53 S HA 0.192 4.666 4.470 0.007 0.000 0.276 53 S C 0.182 174.813 174.600 0.051 0.000 1.129 53 S CA -0.752 57.499 58.200 0.086 0.000 0.931 53 S CB 0.768 64.016 63.200 0.079 0.000 1.068 53 S HN 0.710 nan 8.310 nan 0.000 0.480 54 D N 1.662 122.083 120.400 0.036 0.000 2.354 54 D HA 0.061 4.705 4.640 0.007 0.000 0.209 54 D C 0.576 176.881 176.300 0.008 0.000 1.015 54 D CA 0.258 54.266 54.000 0.013 0.000 0.867 54 D CB 0.065 40.870 40.800 0.008 0.000 0.933 54 D HN 0.528 nan 8.370 nan 0.000 0.520 55 D N -0.332 120.078 120.400 0.017 0.000 2.440 55 D HA 0.123 4.767 4.640 0.007 0.000 0.216 55 D C 0.052 176.364 176.300 0.020 0.000 1.150 55 D CA -0.358 53.646 54.000 0.006 0.000 0.832 55 D CB -0.002 40.800 40.800 0.003 0.000 0.992 55 D HN 0.170 nan 8.370 nan 0.000 0.502 56 S N -1.621 114.107 115.700 0.047 0.000 2.643 56 S HA 0.279 4.754 4.470 0.007 0.000 0.270 56 S C -0.118 174.537 174.600 0.092 0.000 1.166 56 S CA -0.804 57.450 58.200 0.090 0.000 0.815 56 S CB 1.429 64.710 63.200 0.136 0.000 1.139 56 S HN -0.204 nan 8.310 nan 0.000 0.472 57 D N -0.133 120.347 120.400 0.132 0.000 2.178 57 D HA 0.108 4.752 4.640 0.007 0.000 0.202 57 D C 0.507 176.857 176.300 0.083 0.000 0.974 57 D CA 1.661 55.722 54.000 0.101 0.000 0.841 57 D CB 0.309 41.184 40.800 0.126 0.000 0.953 57 D HN 0.376 nan 8.370 nan 0.000 0.478 58 V N -0.313 119.663 119.914 0.104 0.000 3.036 58 V HA 0.251 4.376 4.120 0.007 0.000 0.288 58 V C -1.664 174.480 176.094 0.082 0.000 1.407 58 V CA -0.938 61.406 62.300 0.074 0.000 0.983 58 V CB 2.672 34.506 31.823 0.020 0.000 1.128 58 V HN -0.079 nan 8.190 nan 0.000 0.439 59 R N 5.610 126.145 120.500 0.058 0.000 2.393 59 R HA 0.773 5.117 4.340 0.007 0.000 0.310 59 R C -1.303 174.997 176.300 0.000 0.000 0.968 59 R CA -0.565 55.568 56.100 0.055 0.000 0.867 59 R CB 1.394 31.729 30.300 0.058 0.000 1.124 59 R HN 0.746 nan 8.270 nan 0.000 0.450 60 I N 4.251 124.808 120.570 -0.023 0.000 2.433 60 I HA 0.452 4.626 4.170 0.007 0.000 0.292 60 I C -0.065 175.924 176.117 -0.212 0.000 1.001 60 I CA -0.984 60.200 61.300 -0.193 0.000 1.119 60 I CB 2.083 39.858 38.000 -0.375 0.000 1.289 60 I HN 0.522 nan 8.210 nan 0.000 0.438 61 R N 4.825 125.216 120.500 -0.181 0.000 2.589 61 R HA 0.622 4.966 4.340 0.007 0.000 0.293 61 R C -1.699 174.527 176.300 -0.123 0.000 0.963 61 R CA -0.802 55.254 56.100 -0.073 0.000 0.905 61 R CB 1.969 32.337 30.300 0.113 0.000 1.144 61 R HN 0.408 nan 8.270 nan 0.000 0.459 62 Y N 1.685 121.973 120.300 -0.021 0.000 2.376 62 Y HA 0.469 5.023 4.550 0.006 0.000 0.340 62 Y C -0.652 175.169 175.900 -0.132 0.000 0.965 62 Y CA -0.730 57.391 58.100 0.035 0.000 1.078 62 Y CB 1.437 39.859 38.460 -0.064 0.000 1.193 62 Y HN 0.394 nan 8.280 nan 0.000 0.452 63 F N 0.801 120.928 119.950 0.295 0.000 2.561 63 F HA 0.463 4.994 4.527 0.006 0.000 0.313 63 F C 0.376 176.293 175.800 0.196 0.000 1.126 63 F CA -1.093 57.039 58.000 0.220 0.000 0.918 63 F CB 2.106 41.249 39.000 0.238 0.000 1.199 63 F HN 0.482 nan 8.300 nan 0.000 0.444 64 T N -0.445 114.291 114.554 0.304 0.000 2.732 64 T HA 0.273 4.627 4.350 0.007 0.000 0.287 64 T C -2.007 172.843 174.700 0.251 0.000 0.993 64 T CA -1.623 60.620 62.100 0.239 0.000 0.966 64 T CB 1.049 70.015 68.868 0.163 0.000 1.047 64 T HN 0.290 nan 8.240 nan 0.000 0.527 65 P HA -0.029 nan 4.420 nan 0.000 0.221 65 P C 1.327 178.709 177.300 0.136 0.000 1.145 65 P CA 1.347 64.538 63.100 0.152 0.000 0.795 65 P CB -0.154 31.615 31.700 0.116 0.000 0.775 66 T N -6.242 108.397 114.554 0.141 0.000 2.955 66 T HA 0.286 4.640 4.350 0.007 0.000 0.251 66 T C 0.373 175.156 174.700 0.139 0.000 1.002 66 T CA -0.146 62.024 62.100 0.117 0.000 0.970 66 T CB -0.028 68.893 68.868 0.089 0.000 1.091 66 T HN -0.074 nan 8.240 nan 0.000 0.495 67 V N 0.777 120.795 119.914 0.173 0.000 3.048 67 V HA 0.452 4.576 4.120 0.007 0.000 0.303 67 V C -1.626 174.543 176.094 0.124 0.000 1.214 67 V CA -1.120 61.266 62.300 0.144 0.000 0.984 67 V CB 2.336 34.201 31.823 0.070 0.000 1.054 67 V HN 0.469 nan 8.190 nan 0.000 0.430 68 E N 2.954 123.143 120.200 -0.020 0.000 2.360 68 E HA 0.495 4.849 4.350 0.007 0.000 0.269 68 E C -0.627 175.833 176.600 -0.234 0.000 1.022 68 E CA -0.177 55.955 56.400 -0.448 0.000 0.887 68 E CB 1.327 30.627 29.700 -0.666 0.000 0.990 68 E HN 0.713 nan 8.360 nan 0.000 0.426 69 V N 1.541 121.325 119.914 -0.218 0.000 3.046 69 V HA 0.686 4.810 4.120 0.007 0.000 0.316 69 V C -2.517 173.487 176.094 -0.149 0.000 1.104 69 V CA -2.274 59.939 62.300 -0.145 0.000 1.006 69 V CB 1.226 32.987 31.823 -0.103 0.000 1.058 69 V HN 0.657 nan 8.190 nan 0.000 0.440 70 P HA 0.357 nan 4.420 nan 0.000 0.277 70 P C 0.360 177.409 177.300 -0.419 0.000 1.271 70 P CA -0.654 62.330 63.100 -0.192 0.000 0.795 70 P CB 0.524 32.125 31.700 -0.165 0.000 1.101 71 I N -0.456 119.788 120.570 -0.542 0.000 3.281 71 I HA -0.235 3.939 4.170 0.007 0.000 0.346 71 I C -0.111 175.507 176.117 -0.833 0.000 1.154 71 I CA 1.290 61.983 61.300 -1.011 0.000 1.507 71 I CB 0.035 37.660 38.000 -0.625 0.000 1.263 71 I HN 0.383 nan 8.210 nan 0.000 0.515 72 C N 7.359 126.087 119.300 -0.954 0.000 2.481 72 C HA 0.614 5.078 4.460 0.007 0.000 0.324 72 C C 1.341 176.195 174.990 -0.227 0.000 1.170 72 C CA 0.031 58.801 59.018 -0.414 0.000 1.361 72 C CB 0.399 27.953 27.740 -0.310 0.000 1.977 72 C HN 1.049 nan 8.230 nan 0.000 0.459 73 G N 2.946 111.718 108.800 -0.046 0.000 2.480 73 G HA2 -0.254 3.711 3.960 0.007 0.000 0.216 73 G HA3 -0.254 3.711 3.960 0.007 0.000 0.216 73 G C 1.215 176.189 174.900 0.123 0.000 1.200 73 G CA 1.859 47.005 45.100 0.078 0.000 0.782 73 G HN 1.070 nan 8.290 nan 0.000 0.554 74 H N -0.373 118.777 119.070 0.132 0.000 2.389 74 H HA 0.392 4.952 4.556 0.007 0.000 0.299 74 H C 2.528 177.787 175.328 -0.116 0.000 1.081 74 H CA 1.339 57.372 56.048 -0.024 0.000 1.345 74 H CB -0.308 29.535 29.762 0.134 0.000 1.393 74 H HN 0.328 nan 8.280 nan 0.000 0.520 75 A N 0.664 123.104 122.820 -0.632 0.000 1.930 75 A HA -0.121 4.203 4.320 0.007 0.000 0.217 75 A C 2.371 179.897 177.584 -0.096 0.000 1.175 75 A CA 1.677 53.480 52.037 -0.389 0.000 0.627 75 A CB -0.988 17.890 19.000 -0.203 0.000 0.815 75 A HN 0.554 nan 8.150 nan 0.000 0.443 76 T N -0.402 114.158 114.554 0.010 0.000 2.777 76 T HA -0.089 4.265 4.350 0.007 0.000 0.266 76 T C 1.883 176.611 174.700 0.048 0.000 1.040 76 T CA 1.458 63.622 62.100 0.108 0.000 1.141 76 T CB -0.339 68.582 68.868 0.089 0.000 0.868 76 T HN 0.144 nan 8.240 nan 0.000 0.444 77 V N 1.786 121.642 119.914 -0.097 0.000 2.295 77 V HA -0.188 3.936 4.120 0.007 0.000 0.246 77 V C 2.899 178.913 176.094 -0.132 0.000 1.049 77 V CA 1.779 63.979 62.300 -0.168 0.000 1.024 77 V CB -1.219 30.317 31.823 -0.478 0.000 0.648 77 V HN 0.527 nan 8.190 nan 0.000 0.447 78 A N -0.028 122.674 122.820 -0.197 0.000 1.883 78 A HA -0.175 4.150 4.320 0.007 0.000 0.217 78 A C 2.439 179.947 177.584 -0.126 0.000 1.186 78 A CA 2.357 54.291 52.037 -0.172 0.000 0.624 78 A CB -0.904 17.962 19.000 -0.223 0.000 0.822 78 A HN 0.588 nan 8.150 nan 0.000 0.444 79 A N -1.258 121.460 122.820 -0.170 0.000 1.877 79 A HA -0.213 4.112 4.320 0.007 0.000 0.216 79 A C 2.093 179.485 177.584 -0.321 0.000 1.186 79 A CA 1.654 53.532 52.037 -0.265 0.000 0.620 79 A CB -0.942 17.861 19.000 -0.327 0.000 0.822 79 A HN 0.684 nan 8.150 nan 0.000 0.443 80 H N -3.104 115.879 119.070 -0.145 0.000 2.462 80 H HA -0.077 4.483 4.556 0.006 0.000 0.292 80 H C 1.933 177.133 175.328 -0.212 0.000 1.049 80 H CA 1.597 57.541 56.048 -0.174 0.000 1.334 80 H CB -0.263 29.416 29.762 -0.138 0.000 1.404 80 H HN 0.704 nan 8.280 nan 0.000 0.544 81 Y N 1.512 121.710 120.300 -0.170 0.000 2.145 81 Y HA -0.232 4.322 4.550 0.008 0.000 0.286 81 Y C 2.522 178.242 175.900 -0.300 0.000 1.145 81 Y CA 1.245 59.213 58.100 -0.219 0.000 1.148 81 Y CB -0.436 37.936 38.460 -0.147 0.000 0.981 81 Y HN -0.146 nan 8.280 nan 0.000 0.507 82 V N 0.748 120.553 119.914 -0.182 0.000 2.287 82 V HA -0.328 3.796 4.120 0.007 0.000 0.248 82 V C 2.524 178.301 176.094 -0.529 0.000 1.053 82 V CA 2.392 64.445 62.300 -0.413 0.000 1.027 82 V CB -0.675 30.840 31.823 -0.514 0.000 0.646 82 V HN 0.354 nan 8.190 nan 0.000 0.447 83 R N -0.265 119.946 120.500 -0.483 0.000 2.092 83 R HA -0.109 4.235 4.340 0.007 0.000 0.231 83 R C 2.307 178.345 176.300 -0.437 0.000 1.119 83 R CA 1.427 57.235 56.100 -0.485 0.000 0.970 83 R CB -0.377 29.671 30.300 -0.419 0.000 0.864 83 R HN 0.508 nan 8.270 nan 0.000 0.440 84 A N 0.872 123.387 122.820 -0.509 0.000 1.877 84 A HA -0.190 4.134 4.320 0.007 0.000 0.216 84 A C 2.039 179.233 177.584 -0.650 0.000 1.186 84 A CA 1.608 53.238 52.037 -0.678 0.000 0.620 84 A CB -0.331 17.975 19.000 -1.156 0.000 0.822 84 A HN 0.228 nan 8.150 nan 0.000 0.443 85 K N -0.632 119.380 120.400 -0.647 0.000 2.057 85 K HA -0.032 4.292 4.320 0.007 0.000 0.206 85 K C 1.753 178.228 176.600 -0.208 0.000 1.050 85 K CA 1.435 57.514 56.287 -0.345 0.000 0.935 85 K CB -0.271 32.020 32.500 -0.348 0.000 0.715 85 K HN 0.221 nan 8.250 nan 0.000 0.439 86 V N 0.760 120.509 119.914 -0.274 0.000 2.379 86 V HA -0.150 3.975 4.120 0.007 0.000 0.245 86 V C 1.842 177.841 176.094 -0.159 0.000 1.044 86 V CA 1.433 63.614 62.300 -0.198 0.000 1.036 86 V CB -0.290 31.355 31.823 -0.298 0.000 0.664 86 V HN 0.279 nan 8.190 nan 0.000 0.453 87 L N 0.376 121.477 121.223 -0.204 0.000 2.591 87 L HA 0.325 4.669 4.340 0.007 0.000 0.228 87 L C 1.550 178.364 176.870 -0.093 0.000 1.133 87 L CA 0.661 55.414 54.840 -0.144 0.000 0.880 87 L CB -0.734 41.226 42.059 -0.166 0.000 1.033 87 L HN 0.529 nan 8.230 nan 0.000 0.450 88 G N 1.733 110.483 108.800 -0.083 0.000 2.338 88 G HA2 -0.275 3.689 3.960 0.007 0.000 0.296 88 G HA3 -0.275 3.689 3.960 0.007 0.000 0.296 88 G C 0.159 175.068 174.900 0.015 0.000 1.040 88 G CA -0.012 45.085 45.100 -0.005 0.000 1.004 88 G HN 0.253 nan 8.290 nan 0.000 0.509 89 L N -0.577 120.629 121.223 -0.029 0.000 2.464 89 L HA 0.560 4.904 4.340 0.007 0.000 0.264 89 L C 1.609 178.566 176.870 0.145 0.000 1.199 89 L CA 0.181 55.022 54.840 0.001 0.000 0.818 89 L CB 0.446 42.451 42.059 -0.091 0.000 1.102 89 L HN 0.331 nan 8.230 nan 0.000 0.473 90 G N 0.175 109.036 108.800 0.101 0.000 3.134 90 G HA2 0.177 4.141 3.960 0.007 0.000 0.158 90 G HA3 0.177 4.141 3.960 0.007 0.000 0.158 90 G C -0.354 174.612 174.900 0.109 0.000 1.334 90 G CA -0.622 44.544 45.100 0.109 0.000 1.001 90 G HN 0.589 nan 8.290 nan 0.000 0.600 91 N N 0.079 118.811 118.700 0.053 0.000 2.411 91 N HA 0.360 5.104 4.740 0.007 0.000 0.259 91 N C -0.989 174.535 175.510 0.024 0.000 1.103 91 N CA 0.220 53.293 53.050 0.038 0.000 0.954 91 N CB 0.957 39.454 38.487 0.015 0.000 1.085 91 N HN 0.268 nan 8.380 nan 0.000 0.485 92 C N 0.639 119.947 119.300 0.014 0.000 2.994 92 C HA 0.468 4.933 4.460 0.007 0.000 0.305 92 C C 0.173 175.148 174.990 -0.025 0.000 1.251 92 C CA -0.575 58.444 59.018 0.002 0.000 1.478 92 C CB 2.197 29.936 27.740 -0.003 0.000 1.922 92 C HN 0.561 nan 8.230 nan 0.000 0.472 93 T N 2.757 117.305 114.554 -0.010 0.000 2.794 93 T HA 0.671 5.026 4.350 0.007 0.000 0.280 93 T C -0.536 174.153 174.700 -0.019 0.000 0.987 93 T CA 0.018 62.080 62.100 -0.063 0.000 0.993 93 T CB 0.390 69.244 68.868 -0.023 0.000 0.939 93 T HN 0.407 nan 8.240 nan 0.000 0.449 94 I N 1.831 122.320 120.570 -0.135 0.000 2.530 94 I HA 0.447 4.621 4.170 0.007 0.000 0.297 94 I C -0.561 175.482 176.117 -0.123 0.000 1.011 94 I CA -0.930 60.350 61.300 -0.033 0.000 1.107 94 I CB 2.011 39.974 38.000 -0.060 0.000 1.285 94 I HN 0.403 nan 8.210 nan 0.000 0.436 95 W N 5.436 126.740 121.300 0.005 0.000 2.429 95 W HA 0.400 5.065 4.660 0.009 0.000 0.314 95 W C -0.560 175.998 176.519 0.064 0.000 1.062 95 W CA -0.382 56.977 57.345 0.023 0.000 1.211 95 W CB 2.020 31.487 29.460 0.013 0.000 1.305 95 W HN 0.524 nan 8.180 nan 0.000 0.476 96 Q N 1.539 121.464 119.800 0.209 0.000 2.342 96 Q HA 0.637 4.981 4.340 0.007 0.000 0.267 96 Q C -0.513 175.632 176.000 0.242 0.000 1.038 96 Q CA -0.611 55.328 55.803 0.226 0.000 0.832 96 Q CB 2.068 30.960 28.738 0.256 0.000 1.323 96 Q HN 0.271 nan 8.270 nan 0.000 0.448 97 T N 0.032 114.706 114.554 0.199 0.000 2.902 97 T HA 0.770 5.124 4.350 0.007 0.000 0.283 97 T C 0.023 174.832 174.700 0.181 0.000 1.009 97 T CA -0.244 61.964 62.100 0.181 0.000 1.051 97 T CB 1.474 70.418 68.868 0.128 0.000 0.999 97 T HN 0.882 nan 8.240 nan 0.000 0.474 98 S N 1.279 117.094 115.700 0.191 0.000 2.819 98 S HA 0.477 4.951 4.470 0.007 0.000 0.299 98 S C 0.621 175.296 174.600 0.125 0.000 1.192 98 S CA -0.901 57.411 58.200 0.186 0.000 0.847 98 S CB 0.607 63.974 63.200 0.279 0.000 1.224 98 S HN 0.385 nan 8.310 nan 0.000 0.537 99 L N 1.086 122.366 121.223 0.095 0.000 2.081 99 L HA 0.143 4.488 4.340 0.007 0.000 0.212 99 L C 2.294 179.192 176.870 0.047 0.000 1.080 99 L CA 2.543 57.409 54.840 0.043 0.000 0.754 99 L CB -1.418 40.642 42.059 0.002 0.000 0.893 99 L HN 0.964 nan 8.230 nan 0.000 0.433 100 A N -1.523 121.344 122.820 0.078 0.000 2.412 100 A HA 0.522 4.846 4.320 0.007 0.000 0.253 100 A C 1.250 178.897 177.584 0.105 0.000 1.334 100 A CA 0.568 52.662 52.037 0.095 0.000 0.929 100 A CB -1.227 17.854 19.000 0.135 0.000 0.983 100 A HN 0.639 nan 8.150 nan 0.000 0.508 101 G N 0.071 108.919 108.800 0.081 0.000 2.512 101 G HA2 -0.209 3.755 3.960 0.007 0.000 0.240 101 G HA3 -0.209 3.755 3.960 0.007 0.000 0.240 101 G C -0.277 174.667 174.900 0.073 0.000 1.246 101 G CA -0.085 45.038 45.100 0.039 0.000 0.919 101 G HN 0.557 nan 8.290 nan 0.000 0.577 102 K N 0.659 121.057 120.400 -0.004 0.000 2.138 102 K HA 0.649 4.973 4.320 0.007 0.000 0.263 102 K C -0.877 175.651 176.600 -0.120 0.000 0.965 102 K CA -0.480 55.859 56.287 0.087 0.000 0.868 102 K CB 1.610 34.224 32.500 0.190 0.000 1.083 102 K HN 0.625 nan 8.250 nan 0.000 0.443 103 H N 0.186 119.306 119.070 0.083 0.000 2.806 103 H HA 0.243 4.803 4.556 0.007 0.000 0.367 103 H C -0.986 174.144 175.328 -0.330 0.000 1.136 103 H CA -0.836 55.172 56.048 -0.067 0.000 1.178 103 H CB 1.925 31.657 29.762 -0.051 0.000 1.718 103 H HN 0.395 nan 8.280 nan 0.000 0.540 104 R N 2.731 123.030 120.500 -0.335 0.000 2.216 104 R HA 0.492 4.836 4.340 0.007 0.000 0.332 104 R C -1.484 174.535 176.300 -0.468 0.000 1.056 104 R CA -0.398 55.269 56.100 -0.721 0.000 0.901 104 R CB 0.296 30.223 30.300 -0.622 0.000 1.039 104 R HN 0.356 nan 8.270 nan 0.000 0.456 105 V N 4.248 123.842 119.914 -0.533 0.000 2.495 105 V HA 0.400 4.524 4.120 0.007 0.000 0.298 105 V C -0.282 175.592 176.094 -0.366 0.000 1.031 105 V CA -0.665 61.371 62.300 -0.441 0.000 0.871 105 V CB 2.137 33.556 31.823 -0.672 0.000 0.988 105 V HN 0.869 nan 8.190 nan 0.000 0.432 106 T N 5.722 120.124 114.554 -0.253 0.000 2.823 106 T HA 0.636 4.990 4.350 0.007 0.000 0.279 106 T C -0.505 174.131 174.700 -0.107 0.000 0.998 106 T CA -0.370 61.634 62.100 -0.161 0.000 0.994 106 T CB 1.294 70.095 68.868 -0.111 0.000 0.960 106 T HN 0.321 nan 8.240 nan 0.000 0.448 107 I N 2.795 123.330 120.570 -0.059 0.000 2.378 107 I HA 0.438 4.612 4.170 0.007 0.000 0.291 107 I C 0.133 176.293 176.117 0.072 0.000 0.992 107 I CA -0.691 60.617 61.300 0.012 0.000 1.154 107 I CB 1.577 39.571 38.000 -0.009 0.000 1.315 107 I HN 0.675 nan 8.210 nan 0.000 0.448 108 E N 4.795 125.068 120.200 0.121 0.000 2.187 108 E HA 0.382 4.736 4.350 0.007 0.000 0.268 108 E C -0.735 175.940 176.600 0.126 0.000 0.896 108 E CA -0.785 55.676 56.400 0.102 0.000 0.766 108 E CB 2.833 32.577 29.700 0.074 0.000 1.142 108 E HN 0.354 nan 8.360 nan 0.000 0.408 109 K N 2.617 123.034 120.400 0.028 0.000 2.265 109 K HA 0.251 4.575 4.320 0.007 0.000 0.267 109 K C -1.433 175.111 176.600 -0.092 0.000 0.994 109 K CA -0.612 55.572 56.287 -0.172 0.000 0.860 109 K CB 0.766 33.106 32.500 -0.267 0.000 1.099 109 K HN 0.462 nan 8.250 nan 0.000 0.448 110 H N 3.836 122.805 119.070 -0.169 0.000 2.906 110 H HA 0.222 4.785 4.556 0.012 0.000 0.324 110 H C -1.034 174.227 175.328 -0.112 0.000 0.973 110 H CA -0.467 55.520 56.048 -0.102 0.000 1.321 110 H CB 0.531 30.262 29.762 -0.050 0.000 1.535 110 H HN 0.895 nan 8.280 nan 0.000 0.518 111 N N 4.066 122.878 118.700 0.188 0.000 2.714 111 N HA -0.233 4.511 4.740 0.007 0.000 0.253 111 N C -0.537 174.961 175.510 -0.019 0.000 1.024 111 N CA 1.095 54.199 53.050 0.090 0.000 0.726 111 N CB -0.701 37.865 38.487 0.133 0.000 0.908 111 N HN 0.868 nan 8.380 nan 0.000 0.542 112 D N -2.392 117.946 120.400 -0.104 0.000 3.077 112 D HA -0.208 4.436 4.640 0.007 0.000 0.217 112 D C -0.412 175.773 176.300 -0.191 0.000 1.162 112 D CA 1.813 55.721 54.000 -0.154 0.000 0.943 112 D CB -0.325 40.440 40.800 -0.059 0.000 1.122 112 D HN 0.647 nan 8.370 nan 0.000 0.413 113 D N -1.857 118.426 120.400 -0.195 0.000 2.374 113 D HA 0.531 5.175 4.640 0.007 0.000 0.239 113 D C -1.001 175.159 176.300 -0.233 0.000 0.991 113 D CA -0.478 53.456 54.000 -0.109 0.000 0.960 113 D CB 0.871 41.697 40.800 0.045 0.000 1.284 113 D HN -0.058 nan 8.370 nan 0.000 0.512 114 Y N 0.166 120.543 120.300 0.128 0.000 2.485 114 Y HA 0.532 5.087 4.550 0.007 0.000 0.345 114 Y C 0.124 176.131 175.900 0.178 0.000 0.998 114 Y CA -0.890 57.269 58.100 0.098 0.000 1.059 114 Y CB 1.932 40.362 38.460 -0.050 0.000 1.234 114 Y HN 0.126 nan 8.280 nan 0.000 0.461 115 R N 2.793 123.463 120.500 0.283 0.000 2.561 115 R HA 0.625 4.969 4.340 0.007 0.000 0.297 115 R C -1.869 174.514 176.300 0.138 0.000 0.969 115 R CA -0.600 55.608 56.100 0.180 0.000 0.879 115 R CB 0.899 31.271 30.300 0.119 0.000 1.178 115 R HN 0.567 nan 8.270 nan 0.000 0.445 116 I N 2.513 123.137 120.570 0.090 0.000 2.404 116 I HA 0.338 4.512 4.170 0.007 0.000 0.293 116 I C -0.171 175.945 176.117 -0.002 0.000 0.992 116 I CA -0.507 60.805 61.300 0.021 0.000 1.149 116 I CB 1.670 39.672 38.000 0.005 0.000 1.315 116 I HN 0.543 nan 8.210 nan 0.000 0.446 117 S N 6.199 121.874 115.700 -0.043 0.000 2.501 117 S HA 0.731 5.205 4.470 0.007 0.000 0.301 117 S C -0.688 173.855 174.600 -0.094 0.000 1.096 117 S CA -0.518 57.656 58.200 -0.043 0.000 1.063 117 S CB 2.231 65.405 63.200 -0.043 0.000 1.042 117 S HN 0.453 nan 8.310 nan 0.000 0.494 118 L N 2.716 123.901 121.223 -0.063 0.000 2.406 118 L HA 0.510 4.854 4.340 0.007 0.000 0.272 118 L C -0.460 176.379 176.870 -0.051 0.000 0.980 118 L CA -0.263 54.529 54.840 -0.080 0.000 0.831 118 L CB 1.673 43.694 42.059 -0.062 0.000 1.253 118 L HN 0.706 nan 8.230 nan 0.000 0.406 119 E N 3.782 123.949 120.200 -0.056 0.000 2.289 119 E HA 0.246 4.600 4.350 0.007 0.000 0.278 119 E C -0.790 175.827 176.600 0.029 0.000 1.032 119 E CA -0.293 56.090 56.400 -0.029 0.000 0.854 119 E CB 0.784 30.452 29.700 -0.053 0.000 1.046 119 E HN 0.696 nan 8.360 nan 0.000 0.409 120 Q N 1.785 121.590 119.800 0.009 0.000 2.171 120 Q HA 0.410 4.754 4.340 0.007 0.000 0.217 120 Q C 0.439 176.448 176.000 0.015 0.000 0.995 120 Q CA -0.785 55.032 55.803 0.023 0.000 0.979 120 Q CB 1.038 29.761 28.738 -0.025 0.000 1.152 120 Q HN 0.672 nan 8.270 nan 0.000 0.525 121 G N -0.107 108.698 108.800 0.009 0.000 2.588 121 G HA2 0.139 4.103 3.960 0.007 0.000 0.278 121 G HA3 0.139 4.103 3.960 0.007 0.000 0.278 121 G C -0.555 174.313 174.900 -0.052 0.000 1.307 121 G CA -0.490 44.597 45.100 -0.022 0.000 1.016 121 G HN 0.420 nan 8.290 nan 0.000 0.503 122 T N 2.640 117.157 114.554 -0.061 0.000 2.867 122 T HA 0.296 4.650 4.350 0.007 0.000 0.297 122 T C -2.062 172.563 174.700 -0.126 0.000 0.989 122 T CA -0.245 61.808 62.100 -0.077 0.000 1.159 122 T CB 0.927 69.756 68.868 -0.065 0.000 0.928 122 T HN 0.206 nan 8.240 nan 0.000 0.538 123 P HA 0.433 nan 4.420 nan 0.000 0.268 123 P C -0.004 177.062 177.300 -0.390 0.000 1.205 123 P CA -0.114 62.818 63.100 -0.279 0.000 0.771 123 P CB 0.658 32.228 31.700 -0.217 0.000 0.858 124 G N 0.943 109.356 108.800 -0.645 0.000 2.698 124 G HA2 0.680 4.644 3.960 0.007 0.000 0.293 124 G HA3 0.680 4.644 3.960 0.007 0.000 0.293 124 G C -2.008 172.356 174.900 -0.893 0.000 1.437 124 G CA -0.513 44.228 45.100 -0.598 0.000 0.852 124 G HN 0.248 nan 8.290 nan 0.000 0.499 125 F N -0.296 119.612 119.950 -0.069 0.000 2.588 125 F HA 0.564 5.094 4.527 0.006 0.000 0.310 125 F C 0.281 176.097 175.800 0.027 0.000 1.082 125 F CA -0.865 57.132 58.000 -0.005 0.000 0.929 125 F CB 2.434 41.413 39.000 -0.036 0.000 1.254 125 F HN 0.371 nan 8.300 nan 0.000 0.455 126 E N 1.635 121.982 120.200 0.244 0.000 2.232 126 E HA 0.420 4.774 4.350 0.007 0.000 0.265 126 E C -2.566 174.150 176.600 0.194 0.000 1.001 126 E CA -2.183 54.316 56.400 0.165 0.000 0.870 126 E CB 0.919 30.684 29.700 0.109 0.000 1.175 126 E HN 0.191 nan 8.360 nan 0.000 0.407 127 P HA 0.030 nan 4.420 nan 0.000 0.264 127 P C -2.463 174.926 177.300 0.148 0.000 1.183 127 P CA -0.741 62.441 63.100 0.137 0.000 0.763 127 P CB -0.398 31.360 31.700 0.097 0.000 0.807 128 P HA -0.004 nan 4.420 nan 0.000 0.265 128 P C -0.402 176.968 177.300 0.116 0.000 1.187 128 P CA 0.480 63.674 63.100 0.157 0.000 0.766 128 P CB 0.282 32.065 31.700 0.138 0.000 0.820 129 L N 3.241 124.533 121.223 0.115 0.000 2.319 129 L HA 0.262 4.606 4.340 0.007 0.000 0.280 129 L C 1.120 178.034 176.870 0.074 0.000 1.099 129 L CA 0.195 55.089 54.840 0.091 0.000 0.828 129 L CB 0.061 42.179 42.059 0.098 0.000 1.150 129 L HN 0.405 nan 8.230 nan 0.000 0.442 130 E N 1.481 121.717 120.200 0.059 0.000 2.440 130 E HA 0.619 4.973 4.350 0.007 0.000 0.263 130 E C 0.355 176.977 176.600 0.036 0.000 0.938 130 E CA -0.536 55.892 56.400 0.045 0.000 0.831 130 E CB 1.380 31.105 29.700 0.042 0.000 1.456 130 E HN 0.610 nan 8.360 nan 0.000 0.427 131 G N 1.234 110.050 108.800 0.027 0.000 2.651 131 G HA2 -0.412 3.552 3.960 0.007 0.000 0.315 131 G HA3 -0.412 3.552 3.960 0.007 0.000 0.315 131 G C 0.777 175.688 174.900 0.018 0.000 1.258 131 G CA 0.854 45.966 45.100 0.021 0.000 1.002 131 G HN 0.665 nan 8.290 nan 0.000 0.551 132 E N -0.282 119.929 120.200 0.018 0.000 2.107 132 E HA -0.057 4.298 4.350 0.007 0.000 0.191 132 E C 2.826 179.436 176.600 0.016 0.000 0.982 132 E CA 1.550 57.958 56.400 0.013 0.000 0.809 132 E CB -0.326 29.381 29.700 0.013 0.000 0.756 132 E HN 0.528 nan 8.360 nan 0.000 0.459 133 T N 1.314 115.884 114.554 0.027 0.000 2.777 133 T HA -0.170 4.184 4.350 0.007 0.000 0.266 133 T C 1.904 176.627 174.700 0.038 0.000 1.040 133 T CA 1.423 63.546 62.100 0.038 0.000 1.141 133 T CB -0.151 68.749 68.868 0.054 0.000 0.868 133 T HN 0.150 nan 8.240 nan 0.000 0.444 134 R N 1.227 121.750 120.500 0.037 0.000 2.080 134 R HA -0.049 4.295 4.340 0.007 0.000 0.236 134 R C 2.589 178.893 176.300 0.007 0.000 1.137 134 R CA 1.616 57.736 56.100 0.032 0.000 0.943 134 R CB -0.585 29.735 30.300 0.034 0.000 0.846 134 R HN 0.336 nan 8.270 nan 0.000 0.431 135 A N 0.523 123.344 122.820 0.001 0.000 1.940 135 A HA -0.096 4.229 4.320 0.007 0.000 0.219 135 A C 2.346 179.912 177.584 -0.031 0.000 1.176 135 A CA 1.726 53.755 52.037 -0.013 0.000 0.631 135 A CB -0.781 18.214 19.000 -0.008 0.000 0.814 135 A HN 0.593 nan 8.150 nan 0.000 0.446 136 A N -0.454 122.349 122.820 -0.028 0.000 1.968 136 A HA 0.045 4.369 4.320 0.007 0.000 0.217 136 A C 2.071 179.598 177.584 -0.096 0.000 1.169 136 A CA 1.284 53.291 52.037 -0.051 0.000 0.638 136 A CB -0.465 18.516 19.000 -0.031 0.000 0.812 136 A HN 0.487 nan 8.150 nan 0.000 0.446 137 I N -0.449 120.075 120.570 -0.076 0.000 2.233 137 I HA -0.203 3.971 4.170 0.007 0.000 0.243 137 I C 2.224 178.251 176.117 -0.150 0.000 1.093 137 I CA 1.106 62.331 61.300 -0.125 0.000 1.380 137 I CB -0.217 37.776 38.000 -0.011 0.000 1.067 137 I HN 0.273 nan 8.210 nan 0.000 0.413 138 I N 0.629 121.144 120.570 -0.093 0.000 2.286 138 I HA -0.310 3.865 4.170 0.007 0.000 0.248 138 I C 2.110 178.151 176.117 -0.126 0.000 1.115 138 I CA 1.407 62.651 61.300 -0.093 0.000 1.392 138 I CB -0.463 37.505 38.000 -0.054 0.000 1.065 138 I HN 0.321 nan 8.210 nan 0.000 0.418 139 N N 0.657 119.284 118.700 -0.122 0.000 2.409 139 N HA -0.031 4.713 4.740 0.007 0.000 0.179 139 N C 1.843 177.201 175.510 -0.253 0.000 1.032 139 N CA 1.039 54.015 53.050 -0.124 0.000 0.898 139 N CB 0.154 38.598 38.487 -0.071 0.000 0.971 139 N HN 0.308 nan 8.380 nan 0.000 0.441 140 A N 0.884 123.519 122.820 -0.309 0.000 2.014 140 A HA 0.013 4.337 4.320 0.007 0.000 0.218 140 A C 1.974 179.178 177.584 -0.633 0.000 1.163 140 A CA 0.671 52.439 52.037 -0.449 0.000 0.652 140 A CB -0.285 18.467 19.000 -0.413 0.000 0.808 140 A HN 0.187 nan 8.150 nan 0.000 0.449 141 L N -1.819 119.118 121.223 -0.477 0.000 2.591 141 L HA 0.117 4.461 4.340 0.007 0.000 0.228 141 L C 0.161 176.853 176.870 -0.297 0.000 1.133 141 L CA 0.103 54.700 54.840 -0.405 0.000 0.880 141 L CB -0.721 41.195 42.059 -0.238 0.000 1.033 141 L HN 0.626 nan 8.230 nan 0.000 0.450 142 H N -1.334 117.665 119.070 -0.118 0.000 2.791 142 H HA -0.150 4.410 4.556 0.006 0.000 0.302 142 H C -0.123 175.163 175.328 -0.070 0.000 1.198 142 H CA -0.013 55.983 56.048 -0.086 0.000 1.145 142 H CB -1.897 27.817 29.762 -0.081 0.000 1.385 142 H HN 0.273 nan 8.280 nan 0.000 0.409 143 L N -0.383 120.832 121.223 -0.015 0.000 2.347 143 L HA 0.648 4.992 4.340 0.007 0.000 0.268 143 L C 1.123 177.979 176.870 -0.022 0.000 1.019 143 L CA -0.335 54.493 54.840 -0.021 0.000 0.806 143 L CB 1.610 43.641 42.059 -0.047 0.000 1.339 143 L HN 0.332 nan 8.230 nan 0.000 0.463 144 T N -4.533 110.008 114.554 -0.022 0.000 2.883 144 T HA 0.285 4.640 4.350 0.007 0.000 0.284 144 T C 0.585 175.270 174.700 -0.025 0.000 1.041 144 T CA -0.730 61.358 62.100 -0.021 0.000 1.007 144 T CB 1.468 70.327 68.868 -0.015 0.000 1.220 144 T HN 0.499 nan 8.240 nan 0.000 0.552 145 E N 0.229 120.417 120.200 -0.020 0.000 2.204 145 E HA -0.137 4.217 4.350 0.007 0.000 0.195 145 E C 1.312 177.900 176.600 -0.021 0.000 0.990 145 E CA 1.256 57.645 56.400 -0.019 0.000 0.821 145 E CB -0.270 29.422 29.700 -0.013 0.000 0.750 145 E HN 0.804 nan 8.360 nan 0.000 0.477 146 D N 0.744 121.132 120.400 -0.020 0.000 2.310 146 D HA -0.114 4.530 4.640 0.007 0.000 0.212 146 D C 1.089 177.373 176.300 -0.027 0.000 0.965 146 D CA 0.719 54.706 54.000 -0.020 0.000 0.879 146 D CB 0.195 40.985 40.800 -0.017 0.000 0.921 146 D HN 0.002 nan 8.370 nan 0.000 0.510 147 D N -0.277 120.103 120.400 -0.033 0.000 2.347 147 D HA -0.014 4.630 4.640 0.007 0.000 0.213 147 D C 0.380 176.644 176.300 -0.060 0.000 0.985 147 D CA 0.183 54.157 54.000 -0.044 0.000 0.879 147 D CB 0.486 41.259 40.800 -0.045 0.000 0.919 147 D HN 0.268 nan 8.370 nan 0.000 0.526 148 I N 1.592 122.130 120.570 -0.053 0.000 2.428 148 I HA 0.053 4.227 4.170 0.007 0.000 0.289 148 I C 0.621 176.708 176.117 -0.050 0.000 1.019 148 I CA -1.097 60.166 61.300 -0.062 0.000 1.351 148 I CB 0.600 38.575 38.000 -0.041 0.000 1.412 148 I HN -0.164 nan 8.210 nan 0.000 0.513 149 L N 9.171 130.357 121.223 -0.062 0.000 2.584 149 L HA 0.097 4.441 4.340 0.007 0.000 0.272 149 L C -1.955 174.913 176.870 -0.004 0.000 1.195 149 L CA -0.743 54.079 54.840 -0.029 0.000 0.920 149 L CB -0.644 41.405 42.059 -0.017 0.000 1.173 149 L HN 0.374 nan 8.230 nan 0.000 0.489 150 P HA 0.158 nan 4.420 nan 0.000 0.266 150 P C 0.604 177.900 177.300 -0.006 0.000 1.195 150 P CA 0.673 63.770 63.100 -0.006 0.000 0.768 150 P CB 0.513 32.208 31.700 -0.008 0.000 0.838 151 G N 1.350 110.143 108.800 -0.012 0.000 2.160 151 G HA2 -0.234 3.731 3.960 0.007 0.000 0.251 151 G HA3 -0.234 3.731 3.960 0.007 0.000 0.251 151 G C -0.322 174.548 174.900 -0.049 0.000 1.008 151 G CA -0.119 44.966 45.100 -0.025 0.000 0.724 151 G HN 0.463 nan 8.290 nan 0.000 0.514 152 L N 0.679 121.887 121.223 -0.025 0.000 2.401 152 L HA 0.589 4.933 4.340 0.007 0.000 0.266 152 L C -1.970 174.930 176.870 0.049 0.000 0.991 152 L CA -2.347 52.469 54.840 -0.040 0.000 0.818 152 L CB 2.631 44.746 42.059 0.094 0.000 1.321 152 L HN -0.048 nan 8.230 nan 0.000 0.413 153 P HA 0.307 nan 4.420 nan 0.000 0.281 153 P C -0.717 176.731 177.300 0.246 0.000 1.249 153 P CA -0.328 62.856 63.100 0.140 0.000 0.810 153 P CB 1.232 33.008 31.700 0.127 0.000 1.008 154 I N 2.074 122.733 120.570 0.149 0.000 2.416 154 I HA 0.226 4.400 4.170 0.007 0.000 0.288 154 I C 0.687 176.908 176.117 0.173 0.000 1.051 154 I CA 0.364 61.739 61.300 0.125 0.000 1.375 154 I CB 0.305 38.356 38.000 0.086 0.000 1.407 154 I HN 0.414 nan 8.210 nan 0.000 0.516 155 Q N 5.193 125.105 119.800 0.186 0.000 2.403 155 Q HA 0.301 4.645 4.340 0.007 0.000 0.267 155 Q C -1.858 174.266 176.000 0.207 0.000 0.991 155 Q CA -0.678 55.278 55.803 0.255 0.000 0.906 155 Q CB 2.339 31.352 28.738 0.459 0.000 1.422 155 Q HN 0.397 nan 8.270 nan 0.000 0.400 156 V N 2.428 122.445 119.914 0.171 0.000 2.521 156 V HA 0.564 4.688 4.120 0.007 0.000 0.286 156 V C 0.162 176.363 176.094 0.180 0.000 1.034 156 V CA 0.641 63.002 62.300 0.101 0.000 1.045 156 V CB 0.485 32.333 31.823 0.042 0.000 0.974 156 V HN 0.741 nan 8.190 nan 0.000 0.480 157 A N 4.219 127.101 122.820 0.102 0.000 2.413 157 A HA 0.910 5.234 4.320 0.007 0.000 0.307 157 A C -0.300 177.204 177.584 -0.134 0.000 1.087 157 A CA -0.571 51.493 52.037 0.045 0.000 0.750 157 A CB 2.336 21.478 19.000 0.237 0.000 1.296 157 A HN 0.709 nan 8.150 nan 0.000 0.423 158 T N -0.430 113.967 114.554 -0.263 0.000 2.932 158 T HA 0.563 4.918 4.350 0.007 0.000 0.318 158 T C -0.106 174.452 174.700 -0.235 0.000 1.265 158 T CA 0.400 62.371 62.100 -0.214 0.000 1.036 158 T CB 1.312 70.085 68.868 -0.158 0.000 1.209 158 T HN 1.318 nan 8.240 nan 0.000 0.484 159 T N 0.086 114.544 114.554 -0.161 0.000 3.288 159 T HA 0.571 4.925 4.350 0.007 0.000 0.293 159 T C 1.205 175.864 174.700 -0.070 0.000 1.008 159 T CA 0.508 62.533 62.100 -0.124 0.000 0.929 159 T CB 0.275 69.078 68.868 -0.109 0.000 1.152 159 T HN 1.216 nan 8.240 nan 0.000 0.517 160 G N 0.688 109.455 108.800 -0.055 0.000 3.345 160 G HA2 -0.057 3.907 3.960 0.007 0.000 0.199 160 G HA3 -0.057 3.907 3.960 0.007 0.000 0.199 160 G C -0.251 174.677 174.900 0.048 0.000 1.057 160 G CA -0.514 44.580 45.100 -0.010 0.000 0.865 160 G HN 0.715 nan 8.290 nan 0.000 0.449 161 H N 1.426 120.435 119.070 -0.101 0.000 3.092 161 H HA 0.548 5.108 4.556 0.007 0.000 0.308 161 H C 0.165 175.422 175.328 -0.119 0.000 1.047 161 H CA 0.162 56.149 56.048 -0.102 0.000 1.466 161 H CB 1.202 30.903 29.762 -0.102 0.000 1.597 161 H HN 0.415 nan 8.280 nan 0.000 0.512 162 S N 5.162 120.750 115.700 -0.187 0.000 2.572 162 S HA 0.305 4.779 4.470 0.007 0.000 0.279 162 S C -0.351 174.055 174.600 -0.323 0.000 1.341 162 S CA -0.449 57.622 58.200 -0.214 0.000 1.043 162 S CB 1.344 64.465 63.200 -0.132 0.000 0.887 162 S HN 0.563 nan 8.310 nan 0.000 0.516 163 K N 1.638 121.888 120.400 -0.250 0.000 2.508 163 K HA 0.513 4.837 4.320 0.007 0.000 0.260 163 K C -0.739 175.764 176.600 -0.161 0.000 0.949 163 K CA -0.740 55.395 56.287 -0.255 0.000 0.834 163 K CB 1.941 34.282 32.500 -0.265 0.000 1.365 163 K HN 0.523 nan 8.250 nan 0.000 0.437 167 P HA 0.371 nan 4.420 nan 0.000 0.282 167 P C -0.887 176.117 177.300 -0.493 0.000 1.274 167 P CA 0.050 62.620 63.100 -0.884 0.000 0.770 167 P CB 1.078 32.553 31.700 -0.375 0.000 0.867 168 L N 3.033 123.937 121.223 -0.532 0.000 2.330 168 L HA 0.485 4.829 4.340 0.007 0.000 0.271 168 L C 0.968 177.721 176.870 -0.195 0.000 1.013 168 L CA -1.247 53.427 54.840 -0.277 0.000 0.816 168 L CB 1.624 43.544 42.059 -0.231 0.000 1.287 168 L HN 0.204 nan 8.230 nan 0.000 0.435 169 K N 1.778 122.109 120.400 -0.115 0.000 2.319 169 K HA 0.085 4.410 4.320 0.007 0.000 0.265 169 K C -1.586 174.977 176.600 -0.062 0.000 1.000 169 K CA -1.294 54.951 56.287 -0.071 0.000 0.943 169 K CB 0.690 33.161 32.500 -0.048 0.000 0.950 169 K HN 0.272 nan 8.250 nan 0.000 0.485 170 P HA -0.163 nan 4.420 nan 0.000 0.219 170 P C 0.161 177.446 177.300 -0.025 0.000 1.146 170 P CA 1.320 64.405 63.100 -0.026 0.000 0.808 170 P CB 0.242 31.937 31.700 -0.009 0.000 0.779 171 E N -0.926 119.259 120.200 -0.025 0.000 2.268 171 E HA -0.031 4.323 4.350 0.007 0.000 0.195 171 E C 0.428 177.014 176.600 -0.023 0.000 0.995 171 E CA 0.220 56.608 56.400 -0.021 0.000 0.836 171 E CB -0.500 29.189 29.700 -0.019 0.000 0.763 171 E HN 0.051 nan 8.360 nan 0.000 0.491 172 V N 2.442 122.336 119.914 -0.032 0.000 2.585 172 V HA -0.062 4.062 4.120 0.007 0.000 0.296 172 V C 0.362 176.442 176.094 -0.024 0.000 1.035 172 V CA -0.001 62.280 62.300 -0.032 0.000 1.084 172 V CB 0.728 32.522 31.823 -0.048 0.000 0.953 172 V HN 0.101 nan 8.190 nan 0.000 0.483 173 D N 4.112 124.503 120.400 -0.014 0.000 2.483 173 D HA 0.115 4.759 4.640 0.007 0.000 0.220 173 D C 0.945 177.247 176.300 0.002 0.000 1.173 173 D CA 0.033 54.029 54.000 -0.006 0.000 0.964 173 D CB 0.376 41.175 40.800 -0.002 0.000 1.046 173 D HN 0.570 nan 8.370 nan 0.000 0.517 174 I N 2.055 122.623 120.570 -0.002 0.000 2.361 174 I HA -0.255 3.920 4.170 0.007 0.000 0.251 174 I C 0.937 177.077 176.117 0.040 0.000 1.133 174 I CA 1.039 62.345 61.300 0.010 0.000 1.413 174 I CB 0.377 38.368 38.000 -0.014 0.000 1.073 174 I HN 0.166 nan 8.210 nan 0.000 0.424 175 D N 1.082 121.499 120.400 0.029 0.000 2.219 175 D HA -0.101 4.543 4.640 0.007 0.000 0.205 175 D C 2.058 178.391 176.300 0.054 0.000 0.970 175 D CA 1.233 55.258 54.000 0.041 0.000 0.851 175 D CB -0.041 40.774 40.800 0.025 0.000 0.943 175 D HN 0.466 nan 8.370 nan 0.000 0.488 176 A N 0.216 123.061 122.820 0.041 0.000 2.169 176 A HA 0.071 4.395 4.320 0.007 0.000 0.212 176 A C 1.117 178.733 177.584 0.052 0.000 1.153 176 A CA -0.108 51.952 52.037 0.038 0.000 0.756 176 A CB -0.355 18.657 19.000 0.020 0.000 0.813 176 A HN 0.166 nan 8.150 nan 0.000 0.471 177 L N 0.845 122.110 121.223 0.070 0.000 2.578 177 L HA 0.047 4.391 4.340 0.007 0.000 0.279 177 L C 0.531 177.444 176.870 0.071 0.000 1.227 177 L CA 0.246 55.127 54.840 0.069 0.000 0.900 177 L CB 0.550 42.670 42.059 0.102 0.000 1.144 177 L HN 0.196 nan 8.230 nan 0.000 0.496 178 S N 4.580 120.295 115.700 0.024 0.000 2.383 178 S HA 0.448 4.923 4.470 0.007 0.000 0.196 178 S C -2.325 172.250 174.600 -0.042 0.000 1.364 178 S CA -1.181 57.022 58.200 0.004 0.000 1.212 178 S CB 0.730 63.957 63.200 0.045 0.000 1.171 178 S HN 0.306 nan 8.310 nan 0.000 0.456 179 P HA 0.237 nan 4.420 nan 0.000 0.274 179 P C -0.798 176.342 177.300 -0.267 0.000 1.256 179 P CA -0.424 62.410 63.100 -0.444 0.000 0.795 179 P CB 0.440 31.692 31.700 -0.748 0.000 1.038 180 D N 0.857 121.057 120.400 -0.333 0.000 2.374 180 D HA 0.056 4.700 4.640 0.007 0.000 0.240 180 D C 1.100 177.289 176.300 -0.184 0.000 1.229 180 D CA 0.120 54.017 54.000 -0.171 0.000 0.895 180 D CB 0.174 40.879 40.800 -0.157 0.000 1.046 180 D HN 0.223 nan 8.370 nan 0.000 0.498 181 L N 3.391 124.544 121.223 -0.116 0.000 2.093 181 L HA -0.150 4.194 4.340 0.007 0.000 0.208 181 L C 1.993 178.832 176.870 -0.052 0.000 1.085 181 L CA 0.565 55.355 54.840 -0.083 0.000 0.755 181 L CB -0.269 41.779 42.059 -0.019 0.000 0.904 181 L HN 0.337 nan 8.230 nan 0.000 0.435 182 N N 0.310 118.985 118.700 -0.040 0.000 2.244 182 N HA -0.105 4.639 4.740 0.007 0.000 0.183 182 N C 1.876 177.364 175.510 -0.036 0.000 1.016 182 N CA 1.412 54.449 53.050 -0.021 0.000 0.866 182 N CB -0.118 38.363 38.487 -0.011 0.000 0.980 182 N HN 0.298 nan 8.380 nan 0.000 0.430 183 A N 1.047 123.821 122.820 -0.076 0.000 1.930 183 A HA 0.003 4.328 4.320 0.007 0.000 0.217 183 A C 2.350 179.857 177.584 -0.128 0.000 1.175 183 A CA 0.711 52.689 52.037 -0.098 0.000 0.627 183 A CB -0.568 18.352 19.000 -0.134 0.000 0.815 183 A HN 0.184 nan 8.150 nan 0.000 0.443 184 L N -0.933 120.171 121.223 -0.198 0.000 2.093 184 L HA -0.138 4.206 4.340 0.007 0.000 0.208 184 L C 2.744 179.643 176.870 0.047 0.000 1.085 184 L CA 1.681 56.351 54.840 -0.283 0.000 0.755 184 L CB -0.816 40.990 42.059 -0.422 0.000 0.904 184 L HN 0.323 nan 8.230 nan 0.000 0.435 185 T N -0.152 114.435 114.554 0.054 0.000 2.788 185 T HA -0.160 4.194 4.350 0.007 0.000 0.268 185 T C 1.940 176.692 174.700 0.088 0.000 1.044 185 T CA 1.363 63.522 62.100 0.098 0.000 1.139 185 T CB -0.090 68.816 68.868 0.062 0.000 0.867 185 T HN 0.454 nan 8.240 nan 0.000 0.454 186 A N 0.852 123.703 122.820 0.051 0.000 1.898 186 A HA 0.059 4.383 4.320 0.007 0.000 0.216 186 A C 2.209 179.835 177.584 0.070 0.000 1.181 186 A CA 1.010 53.074 52.037 0.046 0.000 0.620 186 A CB -0.630 18.382 19.000 0.019 0.000 0.819 186 A HN 0.527 nan 8.150 nan 0.000 0.442 187 I N -0.346 120.279 120.570 0.091 0.000 2.394 187 I HA -0.185 3.990 4.170 0.007 0.000 0.251 187 I C 2.523 178.765 176.117 0.208 0.000 1.136 187 I CA 1.115 62.501 61.300 0.144 0.000 1.425 187 I CB -0.119 37.970 38.000 0.148 0.000 1.079 187 I HN 0.194 nan 8.210 nan 0.000 0.425 188 S N 0.511 116.357 115.700 0.243 0.000 2.402 188 S HA -0.149 4.325 4.470 0.007 0.000 0.229 188 S C 1.938 176.585 174.600 0.078 0.000 1.021 188 S CA 1.249 59.542 58.200 0.155 0.000 0.974 188 S CB -0.058 63.236 63.200 0.157 0.000 0.800 188 S HN 0.397 nan 8.310 nan 0.000 0.484 189 K N 1.038 121.484 120.400 0.077 0.000 2.116 189 K HA 0.053 4.377 4.320 0.007 0.000 0.203 189 K C 2.253 178.881 176.600 0.046 0.000 1.052 189 K CA 0.678 56.996 56.287 0.052 0.000 0.952 189 K CB -0.049 32.479 32.500 0.048 0.000 0.729 189 K HN 0.098 nan 8.250 nan 0.000 0.446 190 K N 1.511 121.944 120.400 0.054 0.000 1.984 190 K HA -0.100 4.224 4.320 0.007 0.000 0.209 190 K C 2.095 178.723 176.600 0.045 0.000 1.046 190 K CA 1.571 57.886 56.287 0.047 0.000 0.934 190 K CB -0.069 32.461 32.500 0.051 0.000 0.717 190 K HN 0.257 nan 8.250 nan 0.000 0.438 191 I N -2.290 118.313 120.570 0.055 0.000 3.428 191 I HA 0.162 4.336 4.170 0.007 0.000 0.286 191 I C 0.626 176.753 176.117 0.018 0.000 1.287 191 I CA 0.741 62.067 61.300 0.043 0.000 1.396 191 I CB -0.316 37.719 38.000 0.059 0.000 1.062 191 I HN 0.265 nan 8.210 nan 0.000 0.471 192 G N 1.776 110.585 108.800 0.015 0.000 2.314 192 G HA2 -0.304 3.660 3.960 0.007 0.000 0.292 192 G HA3 -0.304 3.660 3.960 0.007 0.000 0.292 192 G C -0.158 174.722 174.900 -0.033 0.000 1.059 192 G CA 0.219 45.319 45.100 0.001 0.000 0.982 192 G HN 0.628 nan 8.290 nan 0.000 0.505 193 C N 0.247 119.503 119.300 -0.073 0.000 2.701 193 C HA 0.662 5.126 4.460 0.007 0.000 0.336 193 C C 0.857 175.706 174.990 -0.236 0.000 1.123 193 C CA -0.799 58.120 59.018 -0.165 0.000 1.326 193 C CB 1.126 28.735 27.740 -0.219 0.000 1.833 193 C HN 0.423 nan 8.230 nan 0.000 0.473 194 N N 2.166 120.738 118.700 -0.214 0.000 2.280 194 N HA 0.208 4.952 4.740 0.007 0.000 0.192 194 N C 0.344 175.744 175.510 -0.183 0.000 1.109 194 N CA 0.469 53.437 53.050 -0.137 0.000 0.855 194 N CB 0.970 39.442 38.487 -0.026 0.000 0.974 194 N HN 0.899 nan 8.380 nan 0.000 0.482 195 G N -0.162 108.417 108.800 -0.368 0.000 2.638 195 G HA2 0.603 4.568 3.960 0.007 0.000 0.302 195 G HA3 0.603 4.568 3.960 0.007 0.000 0.302 195 G C -1.476 173.157 174.900 -0.444 0.000 1.365 195 G CA -0.439 44.505 45.100 -0.261 0.000 0.987 195 G HN -0.069 nan 8.290 nan 0.000 0.495 196 F N 0.784 120.812 119.950 0.131 0.000 2.458 196 F HA 0.583 5.114 4.527 0.006 0.000 0.336 196 F C -0.558 175.415 175.800 0.289 0.000 1.114 196 F CA -0.960 57.148 58.000 0.179 0.000 0.987 196 F CB 2.477 41.577 39.000 0.167 0.000 1.130 196 F HN 0.338 nan 8.300 nan 0.000 0.458 197 F N 6.085 126.153 119.950 0.196 0.000 2.550 197 F HA 0.458 4.988 4.527 0.005 0.000 0.348 197 F C -2.572 173.355 175.800 0.213 0.000 1.219 197 F CA -3.287 54.792 58.000 0.132 0.000 1.203 197 F CB 0.593 39.595 39.000 0.005 0.000 1.436 197 F HN 0.132 nan 8.300 nan 0.000 0.541 198 P HA 0.191 nan 4.420 nan 0.000 0.267 198 P C -1.019 176.070 177.300 -0.353 0.000 1.205 198 P CA 0.419 63.438 63.100 -0.135 0.000 0.765 198 P CB 0.665 32.358 31.700 -0.013 0.000 0.828 199 F N 0.259 119.941 119.950 -0.446 0.000 2.662 199 F HA 0.673 5.202 4.527 0.004 0.000 0.312 199 F C -1.060 174.632 175.800 -0.180 0.000 1.113 199 F CA -1.202 56.554 58.000 -0.405 0.000 0.951 199 F CB 1.539 40.248 39.000 -0.485 0.000 1.344 199 F HN 0.405 nan 8.300 nan 0.000 0.462 200 Q N 1.511 121.273 119.800 -0.063 0.000 2.495 200 Q HA 0.753 5.097 4.340 0.007 0.000 0.287 200 Q C -1.799 174.267 176.000 0.110 0.000 1.078 200 Q CA -1.099 54.657 55.803 -0.078 0.000 0.793 200 Q CB 3.168 31.858 28.738 -0.081 0.000 1.459 200 Q HN 0.801 nan 8.270 nan 0.000 0.422 201 I N 1.212 121.839 120.570 0.094 0.000 2.377 201 I HA 0.398 4.573 4.170 0.007 0.000 0.293 201 I C 0.008 176.173 176.117 0.081 0.000 0.987 201 I CA -0.940 60.441 61.300 0.135 0.000 1.185 201 I CB 1.534 39.627 38.000 0.156 0.000 1.341 201 I HN 0.419 nan 8.210 nan 0.000 0.455 202 R N 5.885 126.436 120.500 0.085 0.000 2.489 202 R HA 0.199 4.543 4.340 0.007 0.000 0.287 202 R C -2.318 174.011 176.300 0.049 0.000 1.053 202 R CA -1.499 54.632 56.100 0.053 0.000 1.036 202 R CB -0.118 30.212 30.300 0.051 0.000 0.966 202 R HN 0.251 nan 8.270 nan 0.000 0.432 203 P HA -0.041 nan 4.420 nan 0.000 0.262 203 P C 0.706 178.026 177.300 0.033 0.000 1.199 203 P CA 0.857 63.975 63.100 0.029 0.000 0.763 203 P CB 0.650 32.360 31.700 0.017 0.000 0.790 204 G N 2.585 111.407 108.800 0.037 0.000 2.253 204 G HA2 -0.254 3.710 3.960 0.007 0.000 0.251 204 G HA3 -0.254 3.710 3.960 0.007 0.000 0.251 204 G C 0.029 174.956 174.900 0.045 0.000 0.998 204 G CA 0.063 45.185 45.100 0.036 0.000 0.621 204 G HN 0.558 nan 8.290 nan 0.000 0.524 205 K N -0.180 120.253 120.400 0.056 0.000 2.221 205 K HA 0.560 4.884 4.320 0.007 0.000 0.243 205 K C -0.694 175.956 176.600 0.084 0.000 0.968 205 K CA -1.054 55.272 56.287 0.066 0.000 0.846 205 K CB 0.783 33.323 32.500 0.068 0.000 1.141 205 K HN -0.016 nan 8.250 nan 0.000 0.434 206 N N 2.680 121.431 118.700 0.085 0.000 3.331 206 N HA 0.103 4.847 4.740 0.007 0.000 0.303 206 N C -1.328 174.244 175.510 0.103 0.000 1.326 206 N CA 0.092 53.200 53.050 0.097 0.000 1.207 206 N CB 0.074 38.613 38.487 0.087 0.000 1.477 206 N HN 0.460 nan 8.380 nan 0.000 0.541 207 E N -0.885 119.390 120.200 0.125 0.000 2.366 207 E HA 0.453 4.808 4.350 0.007 0.000 0.278 207 E C -0.661 176.050 176.600 0.186 0.000 0.923 207 E CA -0.875 55.621 56.400 0.159 0.000 0.761 207 E CB 1.863 31.685 29.700 0.203 0.000 1.231 207 E HN 0.258 nan 8.360 nan 0.000 0.443 208 T N -1.525 113.163 114.554 0.223 0.000 2.901 208 T HA 0.544 4.898 4.350 0.007 0.000 0.293 208 T C -1.117 173.726 174.700 0.238 0.000 1.084 208 T CA -0.963 61.271 62.100 0.223 0.000 1.008 208 T CB 1.909 70.908 68.868 0.218 0.000 1.170 208 T HN 0.258 nan 8.240 nan 0.000 0.509 209 D N 0.106 120.609 120.400 0.171 0.000 2.696 209 D HA 0.558 5.202 4.640 0.007 0.000 0.251 209 D C -0.453 175.867 176.300 0.034 0.000 1.188 209 D CA -0.372 53.695 54.000 0.112 0.000 0.876 209 D CB 2.062 42.893 40.800 0.052 0.000 1.334 209 D HN 0.950 nan 8.370 nan 0.000 0.540 210 G N 1.360 110.149 108.800 -0.018 0.000 2.642 210 G HA2 0.762 4.726 3.960 0.007 0.000 0.293 210 G HA3 0.762 4.726 3.960 0.007 0.000 0.293 210 G C -0.569 174.221 174.900 -0.184 0.000 1.341 210 G CA -0.559 44.369 45.100 -0.286 0.000 0.916 210 G HN 0.295 nan 8.290 nan 0.000 0.474 214 S N 1.308 117.186 115.700 0.297 0.000 2.300 214 S HA 0.306 4.780 4.470 0.007 0.000 0.172 214 S C -2.361 172.351 174.600 0.188 0.000 1.484 214 S CA -1.036 57.296 58.200 0.220 0.000 1.265 214 S CB 0.794 64.061 63.200 0.112 0.000 1.313 214 S HN 0.337 nan 8.310 nan 0.000 0.387 215 P HA -0.037 nan 4.420 nan 0.000 0.222 215 P C 1.620 178.992 177.300 0.120 0.000 1.147 215 P CA 1.251 64.439 63.100 0.146 0.000 0.790 215 P CB -0.014 31.760 31.700 0.123 0.000 0.780 216 A N 1.190 124.091 122.820 0.134 0.000 1.908 216 A HA -0.161 4.164 4.320 0.007 0.000 0.218 216 A C 2.097 179.733 177.584 0.086 0.000 1.181 216 A CA 1.925 54.026 52.037 0.105 0.000 0.627 216 A CB -1.553 17.513 19.000 0.111 0.000 0.818 216 A HN 0.382 nan 8.150 nan 0.000 0.445 217 I N -4.547 116.077 120.570 0.091 0.000 3.793 217 I HA 0.493 4.667 4.170 0.007 0.000 0.315 217 I C 1.192 177.358 176.117 0.081 0.000 1.275 217 I CA 0.618 61.967 61.300 0.082 0.000 1.214 217 I CB -0.057 37.996 38.000 0.088 0.000 1.018 217 I HN 0.365 nan 8.210 nan 0.000 0.439 218 G N 1.935 110.785 108.800 0.085 0.000 2.157 218 G HA2 -0.163 3.801 3.960 0.007 0.000 0.239 218 G HA3 -0.163 3.801 3.960 0.007 0.000 0.239 218 G C -0.065 174.886 174.900 0.085 0.000 0.982 218 G CA -0.103 45.045 45.100 0.080 0.000 0.650 218 G HN 0.285 nan 8.290 nan 0.000 0.527 219 I N 2.148 122.774 120.570 0.094 0.000 2.371 219 I HA 0.295 4.469 4.170 0.007 0.000 0.282 219 I C 1.886 178.072 176.117 0.115 0.000 1.031 219 I CA -0.831 60.525 61.300 0.093 0.000 1.180 219 I CB 0.645 38.695 38.000 0.083 0.000 1.336 219 I HN -0.103 nan 8.210 nan 0.000 0.467 220 V N 4.614 124.601 119.914 0.120 0.000 2.282 220 V HA -0.155 3.969 4.120 0.007 0.000 0.249 220 V C 1.010 177.230 176.094 0.209 0.000 1.057 220 V CA 1.718 64.119 62.300 0.168 0.000 1.032 220 V CB -0.252 31.659 31.823 0.147 0.000 0.645 220 V HN 0.798 nan 8.190 nan 0.000 0.447 221 E N -0.562 119.702 120.200 0.107 0.000 2.343 221 E HA 0.250 4.604 4.350 0.007 0.000 0.288 221 E C -1.731 174.853 176.600 -0.028 0.000 0.907 221 E CA -0.492 55.904 56.400 -0.008 0.000 0.792 221 E CB 1.697 31.355 29.700 -0.070 0.000 1.275 221 E HN 0.317 nan 8.360 nan 0.000 0.402 222 D N 4.842 125.208 120.400 -0.056 0.000 2.225 222 D HA 0.257 4.901 4.640 0.007 0.000 0.248 222 D C -1.656 174.598 176.300 -0.077 0.000 1.096 222 D CA -2.106 51.860 54.000 -0.058 0.000 0.863 222 D CB 1.682 42.447 40.800 -0.058 0.000 1.156 222 D HN 0.148 nan 8.370 nan 0.000 0.450 223 P HA -0.065 nan 4.420 nan 0.000 0.215 223 P C -0.495 176.775 177.300 -0.049 0.000 1.157 223 P CA 0.688 63.761 63.100 -0.045 0.000 0.868 223 P CB 0.268 31.954 31.700 -0.023 0.000 0.788 224 V N -1.535 118.330 119.914 -0.082 0.000 2.610 224 V HA 0.289 4.413 4.120 0.007 0.000 0.298 224 V C -0.725 175.271 176.094 -0.164 0.000 1.067 224 V CA -0.458 61.774 62.300 -0.113 0.000 0.894 224 V CB 1.836 33.625 31.823 -0.057 0.000 1.015 224 V HN -0.177 nan 8.190 nan 0.000 0.432 225 T N 3.197 117.615 114.554 -0.228 0.000 2.892 225 T HA 0.380 4.734 4.350 0.007 0.000 0.311 225 T C 1.201 175.719 174.700 -0.304 0.000 1.033 225 T CA 0.197 62.168 62.100 -0.216 0.000 0.991 225 T CB 1.592 70.324 68.868 -0.227 0.000 0.981 225 T HN 0.874 nan 8.240 nan 0.000 0.457 226 G N 2.313 110.986 108.800 -0.212 0.000 2.422 226 G HA2 -0.185 3.779 3.960 0.007 0.000 0.218 226 G HA3 -0.185 3.779 3.960 0.007 0.000 0.218 226 G C 1.193 175.968 174.900 -0.208 0.000 1.146 226 G CA 0.493 45.468 45.100 -0.208 0.000 0.769 226 G HN 0.673 nan 8.290 nan 0.000 0.547 227 N N 0.322 118.916 118.700 -0.176 0.000 2.521 227 N HA 0.219 4.963 4.740 0.007 0.000 0.188 227 N C 2.044 177.362 175.510 -0.320 0.000 1.146 227 N CA 0.300 53.240 53.050 -0.184 0.000 0.893 227 N CB 0.111 38.552 38.487 -0.076 0.000 0.975 227 N HN 0.392 nan 8.380 nan 0.000 0.451 228 A N 0.644 123.169 122.820 -0.492 0.000 1.944 228 A HA 0.109 4.433 4.320 0.007 0.000 0.207 228 A C 1.890 178.951 177.584 -0.871 0.000 1.265 228 A CA 0.314 51.834 52.037 -0.862 0.000 0.712 228 A CB -0.013 18.114 19.000 -1.454 0.000 0.915 228 A HN 0.140 nan 8.150 nan 0.000 0.470 229 N N 0.564 118.861 118.700 -0.673 0.000 2.188 229 N HA -0.118 4.626 4.740 0.007 0.000 0.184 229 N C 1.864 177.216 175.510 -0.264 0.000 1.018 229 N CA 1.303 54.108 53.050 -0.409 0.000 0.858 229 N CB -0.285 38.016 38.487 -0.309 0.000 0.989 229 N HN 0.461 nan 8.380 nan 0.000 0.426 230 G N 2.535 111.192 108.800 -0.239 0.000 2.511 230 G HA2 -0.146 3.818 3.960 0.007 0.000 0.216 230 G HA3 -0.146 3.818 3.960 0.007 0.000 0.216 230 G C -1.582 173.246 174.900 -0.121 0.000 1.218 230 G CA 0.368 45.376 45.100 -0.152 0.000 0.788 230 G HN 0.313 nan 8.290 nan 0.000 0.560 234 A N 0.168 123.088 122.820 0.167 0.000 1.898 234 A HA 0.086 4.410 4.320 0.007 0.000 0.216 234 A C 2.016 179.886 177.584 0.476 0.000 1.181 234 A CA 1.902 54.087 52.037 0.247 0.000 0.620 234 A CB -0.762 18.328 19.000 0.150 0.000 0.819 234 A HN 0.657 nan 8.150 nan 0.000 0.442 235 W N 0.583 122.107 121.300 0.373 0.000 2.363 235 W HA -0.123 4.540 4.660 0.005 0.000 0.296 235 W C 1.682 178.366 176.519 0.275 0.000 1.212 235 W CA 1.735 59.319 57.345 0.398 0.000 1.260 235 W CB -0.164 29.545 29.460 0.415 0.000 1.131 235 W HN 0.254 nan 8.180 nan 0.000 0.530 236 L N -0.408 121.111 121.223 0.493 0.000 2.083 236 L HA -0.241 4.103 4.340 0.007 0.000 0.209 236 L C 2.181 179.134 176.870 0.138 0.000 1.083 236 L CA 1.056 56.090 54.840 0.323 0.000 0.752 236 L CB -1.065 41.187 42.059 0.321 0.000 0.899 236 L HN -0.106 nan 8.230 nan 0.000 0.433 237 V N -1.022 118.969 119.914 0.128 0.000 2.323 237 V HA -0.289 3.835 4.120 0.007 0.000 0.244 237 V C 2.430 178.523 176.094 -0.001 0.000 1.041 237 V CA 1.852 64.194 62.300 0.071 0.000 1.025 237 V CB -0.677 31.172 31.823 0.043 0.000 0.656 237 V HN 0.464 nan 8.190 nan 0.000 0.451 238 H N 0.113 119.070 119.070 -0.187 0.000 2.357 238 H HA -0.200 4.360 4.556 0.006 0.000 0.296 238 H C 1.987 176.940 175.328 -0.625 0.000 1.108 238 H CA 2.174 57.941 56.048 -0.468 0.000 1.273 238 H CB -0.082 29.153 29.762 -0.878 0.000 1.367 238 H HN 0.519 nan 8.280 nan 0.000 0.498 239 H N -0.389 118.386 119.070 -0.491 0.000 2.594 239 H HA 0.168 4.728 4.556 0.006 0.000 0.279 239 H C 0.309 175.453 175.328 -0.306 0.000 1.042 239 H CA 0.296 56.014 56.048 -0.551 0.000 1.177 239 H CB 0.235 29.491 29.762 -0.843 0.000 1.524 239 H HN 0.353 nan 8.280 nan 0.000 0.537 240 N N 0.879 119.521 118.700 -0.097 0.000 2.740 240 N HA -0.148 4.596 4.740 0.007 0.000 0.248 240 N C 1.148 176.659 175.510 0.003 0.000 1.062 240 N CA 0.598 53.635 53.050 -0.022 0.000 0.704 240 N CB -1.336 37.122 38.487 -0.048 0.000 0.968 240 N HN 0.167 nan 8.380 nan 0.000 0.547 241 V N -0.801 119.135 119.914 0.036 0.000 2.649 241 V HA 0.051 4.175 4.120 0.007 0.000 0.248 241 V C 1.381 177.537 176.094 0.102 0.000 1.054 241 V CA 1.168 63.515 62.300 0.078 0.000 1.073 241 V CB 0.177 32.097 31.823 0.161 0.000 0.699 241 V HN 0.266 nan 8.190 nan 0.000 0.463 242 L N 1.751 123.048 121.223 0.124 0.000 2.346 242 L HA 0.478 4.822 4.340 0.007 0.000 0.274 242 L C -2.416 174.516 176.870 0.104 0.000 1.007 242 L CA -1.787 53.126 54.840 0.122 0.000 0.818 242 L CB 2.098 44.248 42.059 0.152 0.000 1.284 242 L HN 0.077 nan 8.230 nan 0.000 0.424 243 P HA 0.222 nan 4.420 nan 0.000 0.275 243 P C -1.577 175.751 177.300 0.046 0.000 1.227 243 P CA -0.097 62.992 63.100 -0.019 0.000 0.781 243 P CB 0.649 32.339 31.700 -0.017 0.000 0.906 244 H N -1.394 117.690 119.070 0.024 0.000 2.759 244 H HA 0.606 5.166 4.556 0.006 0.000 0.354 244 H C -1.029 174.310 175.328 0.018 0.000 1.074 244 H CA -1.088 54.975 56.048 0.024 0.000 1.226 244 H CB 0.721 30.499 29.762 0.026 0.000 1.648 244 H HN 0.219 nan 8.280 nan 0.000 0.529 245 D N 1.819 122.292 120.400 0.122 0.000 2.277 245 D HA 0.511 5.156 4.640 0.007 0.000 0.250 245 D C 1.071 177.453 176.300 0.135 0.000 1.032 245 D CA 0.136 54.191 54.000 0.092 0.000 0.947 245 D CB 1.176 42.004 40.800 0.047 0.000 1.159 245 D HN 1.081 nan 8.370 nan 0.000 0.460 246 G N 0.860 109.723 108.800 0.106 0.000 2.645 246 G HA2 -0.272 3.692 3.960 0.007 0.000 0.246 246 G HA3 -0.272 3.692 3.960 0.007 0.000 0.246 246 G C -0.060 174.916 174.900 0.127 0.000 1.322 246 G CA -0.310 44.845 45.100 0.092 0.000 0.898 246 G HN 0.659 nan 8.290 nan 0.000 0.573 247 N N 0.020 118.754 118.700 0.057 0.000 2.458 247 N HA 0.425 5.169 4.740 0.007 0.000 0.274 247 N C -0.588 174.887 175.510 -0.057 0.000 1.242 247 N CA 0.337 53.391 53.050 0.008 0.000 0.904 247 N CB 0.815 39.309 38.487 0.011 0.000 1.206 247 N HN 0.498 nan 8.380 nan 0.000 0.510 248 V N 1.366 121.244 119.914 -0.061 0.000 2.808 248 V HA 0.361 4.485 4.120 0.007 0.000 0.308 248 V C -0.747 175.298 176.094 -0.081 0.000 1.099 248 V CA -0.933 61.325 62.300 -0.070 0.000 0.920 248 V CB 2.807 34.620 31.823 -0.016 0.000 1.014 248 V HN 0.002 nan 8.190 nan 0.000 0.425 249 L N 5.529 126.692 121.223 -0.100 0.000 2.296 249 L HA 0.651 4.995 4.340 0.007 0.000 0.286 249 L C -0.072 176.801 176.870 0.006 0.000 1.023 249 L CA 0.038 54.863 54.840 -0.025 0.000 0.812 249 L CB 1.174 43.215 42.059 -0.031 0.000 1.223 249 L HN 0.594 nan 8.230 nan 0.000 0.421 250 R N 4.791 125.310 120.500 0.031 0.000 2.310 250 R HA 0.652 4.996 4.340 0.007 0.000 0.324 250 R C -1.414 174.909 176.300 0.037 0.000 0.955 250 R CA -0.753 55.363 56.100 0.027 0.000 0.830 250 R CB 1.713 32.030 30.300 0.029 0.000 1.154 250 R HN 0.456 nan 8.270 nan 0.000 0.458 251 V N 3.268 123.196 119.914 0.025 0.000 2.495 251 V HA 0.309 4.434 4.120 0.007 0.000 0.298 251 V C -0.083 176.008 176.094 -0.006 0.000 1.031 251 V CA -1.044 61.274 62.300 0.030 0.000 0.871 251 V CB 2.108 33.956 31.823 0.040 0.000 0.988 251 V HN 0.620 nan 8.190 nan 0.000 0.432 252 K N 3.323 123.720 120.400 -0.005 0.000 2.266 252 K HA 0.487 4.811 4.320 0.007 0.000 0.274 252 K C 0.452 176.957 176.600 -0.159 0.000 1.090 252 K CA -0.152 56.080 56.287 -0.091 0.000 0.925 252 K CB 1.334 33.800 32.500 -0.056 0.000 1.225 252 K HN 0.918 nan 8.250 nan 0.000 0.458 253 G N 3.086 111.768 108.800 -0.197 0.000 2.339 253 G HA2 0.151 4.115 3.960 0.007 0.000 0.287 253 G HA3 0.151 4.115 3.960 0.007 0.000 0.287 253 G C -0.527 174.191 174.900 -0.303 0.000 1.163 253 G CA -0.400 44.610 45.100 -0.150 0.000 0.872 253 G HN 0.589 nan 8.290 nan 0.000 0.464 254 H N 0.981 120.062 119.070 0.019 0.000 2.492 254 H HA 0.516 5.079 4.556 0.012 0.000 0.345 254 H C -0.494 174.845 175.328 0.018 0.000 1.136 254 H CA -0.283 55.772 56.048 0.011 0.000 1.202 254 H CB 2.407 32.180 29.762 0.019 0.000 1.524 254 H HN 0.545 nan 8.280 nan 0.000 0.506 255 Q N -0.125 119.740 119.800 0.108 0.000 2.482 255 Q HA 0.409 4.753 4.340 0.007 0.000 0.286 255 Q C -0.119 175.907 176.000 0.044 0.000 1.007 255 Q CA -0.046 55.796 55.803 0.065 0.000 0.801 255 Q CB 2.183 30.948 28.738 0.044 0.000 1.455 255 Q HN 0.963 nan 8.270 nan 0.000 0.398 256 G N 1.840 110.651 108.800 0.018 0.000 2.176 256 G HA2 -0.268 3.696 3.960 0.007 0.000 0.232 256 G HA3 -0.268 3.696 3.960 0.007 0.000 0.232 256 G C 0.578 175.494 174.900 0.026 0.000 0.986 256 G CA 0.496 45.605 45.100 0.014 0.000 0.643 256 G HN 0.614 nan 8.290 nan 0.000 0.522 257 R N 0.588 121.105 120.500 0.028 0.000 2.075 257 R HA 0.196 4.540 4.340 0.007 0.000 0.232 257 R C 2.972 179.287 176.300 0.025 0.000 1.126 257 R CA 2.149 58.266 56.100 0.029 0.000 0.963 257 R CB -0.386 29.927 30.300 0.021 0.000 0.858 257 R HN 0.689 nan 8.270 nan 0.000 0.435 258 A N 0.655 123.488 122.820 0.021 0.000 1.972 258 A HA -0.081 4.243 4.320 0.007 0.000 0.219 258 A C 1.998 179.602 177.584 0.033 0.000 1.169 258 A CA 0.959 53.014 52.037 0.030 0.000 0.635 258 A CB -0.317 18.708 19.000 0.040 0.000 0.810 258 A HN 0.340 nan 8.150 nan 0.000 0.446 259 L N -1.017 120.223 121.223 0.028 0.000 2.610 259 L HA 0.132 4.476 4.340 0.007 0.000 0.232 259 L C 1.628 178.522 176.870 0.041 0.000 1.149 259 L CA 0.510 55.370 54.840 0.034 0.000 0.872 259 L CB -0.275 41.799 42.059 0.025 0.000 0.992 259 L HN 0.569 nan 8.230 nan 0.000 0.447 260 G N 1.106 109.931 108.800 0.041 0.000 2.198 260 G HA2 -0.310 3.655 3.960 0.007 0.000 0.260 260 G HA3 -0.310 3.655 3.960 0.007 0.000 0.260 260 G C 0.440 175.378 174.900 0.065 0.000 1.025 260 G CA -0.038 45.091 45.100 0.049 0.000 0.769 260 G HN 0.467 nan 8.290 nan 0.000 0.507 261 R N 0.315 120.852 120.500 0.061 0.000 2.718 261 R HA 0.205 4.549 4.340 0.007 0.000 0.307 261 R C -0.871 175.469 176.300 0.066 0.000 1.244 261 R CA -0.674 55.469 56.100 0.072 0.000 1.348 261 R CB 0.412 30.751 30.300 0.066 0.000 1.304 261 R HN 0.325 nan 8.270 nan 0.000 0.663 262 D N 0.701 121.143 120.400 0.070 0.000 2.488 262 D HA 0.246 4.890 4.640 0.007 0.000 0.238 262 D C 0.791 177.145 176.300 0.089 0.000 1.138 262 D CA 1.000 55.047 54.000 0.078 0.000 0.873 262 D CB 1.033 41.882 40.800 0.081 0.000 1.183 262 D HN 0.393 nan 8.370 nan 0.000 0.458 266 E N 5.529 125.692 120.200 -0.063 0.000 2.194 266 E HA 0.495 4.849 4.350 0.007 0.000 0.284 266 E C -1.408 175.167 176.600 -0.041 0.000 1.035 266 E CA -0.265 56.108 56.400 -0.044 0.000 0.836 266 E CB 1.298 30.995 29.700 -0.004 0.000 1.070 266 E HN 0.322 nan 8.360 nan 0.000 0.401 267 V N 5.050 124.935 119.914 -0.048 0.000 2.370 267 V HA 0.373 4.497 4.120 0.007 0.000 0.283 267 V C -0.186 175.895 176.094 -0.021 0.000 1.023 267 V CA -0.689 61.585 62.300 -0.044 0.000 0.857 267 V CB 1.689 33.478 31.823 -0.057 0.000 0.985 267 V HN 0.754 nan 8.190 nan 0.000 0.443 268 T N 4.723 119.265 114.554 -0.019 0.000 2.770 268 T HA 0.568 4.923 4.350 0.007 0.000 0.283 268 T C -0.371 174.317 174.700 -0.020 0.000 0.988 268 T CA -0.364 61.727 62.100 -0.014 0.000 0.957 268 T CB 1.488 70.350 68.868 -0.011 0.000 0.930 268 T HN 0.349 nan 8.240 nan 0.000 0.443 269 V N 4.205 124.105 119.914 -0.023 0.000 2.378 269 V HA 0.451 4.575 4.120 0.007 0.000 0.288 269 V C 0.731 176.797 176.094 -0.046 0.000 1.016 269 V CA -1.074 61.209 62.300 -0.028 0.000 0.840 269 V CB 1.417 33.230 31.823 -0.017 0.000 0.994 269 V HN 1.060 nan 8.190 nan 0.000 0.431 270 T N 3.528 118.059 114.554 -0.038 0.000 2.910 270 T HA 0.738 5.092 4.350 0.007 0.000 0.293 270 T C -0.417 174.254 174.700 -0.049 0.000 1.015 270 T CA -0.313 61.762 62.100 -0.042 0.000 1.094 270 T CB 0.988 69.841 68.868 -0.025 0.000 0.968 270 T HN 0.382 nan 8.240 nan 0.000 0.521 271 I N 1.853 122.385 120.570 -0.064 0.000 2.465 271 I HA 0.534 4.708 4.170 0.007 0.000 0.291 271 I C 0.101 176.203 176.117 -0.027 0.000 1.014 271 I CA -1.010 60.249 61.300 -0.068 0.000 1.093 271 I CB 2.173 40.075 38.000 -0.163 0.000 1.267 271 I HN 0.565 nan 8.210 nan 0.000 0.431 272 R N 3.926 124.422 120.500 -0.007 0.000 2.483 272 R HA 0.267 4.611 4.340 0.007 0.000 0.303 272 R C -0.818 175.492 176.300 0.016 0.000 0.987 272 R CA -0.360 55.744 56.100 0.007 0.000 0.881 272 R CB 0.689 30.993 30.300 0.007 0.000 1.177 272 R HN 0.627 nan 8.270 nan 0.000 0.451 273 D N 3.589 124.002 120.400 0.021 0.000 2.689 273 D HA -0.226 4.418 4.640 0.007 0.000 0.237 273 D C -0.704 175.613 176.300 0.028 0.000 1.148 273 D CA 1.361 55.376 54.000 0.024 0.000 0.656 273 D CB -0.732 40.079 40.800 0.019 0.000 1.050 273 D HN 0.841 nan 8.370 nan 0.000 0.426 274 N N -0.657 118.067 118.700 0.041 0.000 2.714 274 N HA -0.230 4.514 4.740 0.007 0.000 0.250 274 N C -0.738 174.793 175.510 0.035 0.000 1.117 274 N CA 1.247 54.328 53.050 0.052 0.000 0.719 274 N CB -0.437 38.079 38.487 0.049 0.000 1.081 274 N HN 0.593 nan 8.380 nan 0.000 0.557 275 Q N -0.360 119.464 119.800 0.040 0.000 2.387 275 Q HA 0.474 4.818 4.340 0.007 0.000 0.273 275 Q C -2.428 173.605 176.000 0.056 0.000 1.089 275 Q CA -1.540 54.309 55.803 0.076 0.000 0.824 275 Q CB 2.166 30.956 28.738 0.088 0.000 1.367 275 Q HN 0.035 nan 8.270 nan 0.000 0.443 276 P HA 0.048 nan 4.420 nan 0.000 0.276 276 P C 0.006 177.321 177.300 0.024 0.000 1.253 276 P CA 0.344 63.477 63.100 0.055 0.000 0.766 276 P CB 1.168 32.935 31.700 0.111 0.000 0.845 277 E N 3.875 124.076 120.200 0.001 0.000 2.065 277 E HA 0.036 4.390 4.350 0.007 0.000 0.191 277 E C 0.121 176.710 176.600 -0.018 0.000 0.960 277 E CA 0.501 56.897 56.400 -0.007 0.000 0.824 277 E CB 0.326 30.023 29.700 -0.007 0.000 0.793 277 E HN 0.278 nan 8.360 nan 0.000 0.459 278 K N 0.378 120.766 120.400 -0.020 0.000 2.427 278 K HA 0.429 4.753 4.320 0.007 0.000 0.252 278 K C -1.801 174.783 176.600 -0.027 0.000 0.931 278 K CA -0.726 55.546 56.287 -0.025 0.000 0.793 278 K CB 2.492 34.980 32.500 -0.020 0.000 1.211 278 K HN -0.065 nan 8.250 nan 0.000 0.426 279 V N 2.439 122.333 119.914 -0.033 0.000 2.540 279 V HA 0.447 4.571 4.120 0.007 0.000 0.302 279 V C -0.624 175.450 176.094 -0.034 0.000 1.035 279 V CA -0.641 61.639 62.300 -0.034 0.000 0.873 279 V CB 1.944 33.740 31.823 -0.044 0.000 0.992 279 V HN 0.813 nan 8.190 nan 0.000 0.428 280 T N 5.992 120.527 114.554 -0.032 0.000 2.841 280 T HA 0.704 5.058 4.350 0.007 0.000 0.283 280 T C -0.401 174.284 174.700 -0.025 0.000 1.000 280 T CA -0.252 61.830 62.100 -0.030 0.000 0.977 280 T CB 1.353 70.203 68.868 -0.030 0.000 0.979 280 T HN 0.653 nan 8.240 nan 0.000 0.446 281 I N -0.336 120.226 120.570 -0.014 0.000 2.603 281 I HA 0.903 5.077 4.170 0.007 0.000 0.300 281 I C -0.441 175.711 176.117 0.059 0.000 1.017 281 I CA -0.607 60.696 61.300 0.006 0.000 1.098 281 I CB 2.184 40.180 38.000 -0.006 0.000 1.279 281 I HN 0.397 nan 8.210 nan 0.000 0.437 282 S N 2.329 118.084 115.700 0.093 0.000 2.549 282 S HA 0.958 5.433 4.470 0.007 0.000 0.280 282 S C -0.329 174.406 174.600 0.224 0.000 1.109 282 S CA -0.622 57.651 58.200 0.122 0.000 0.905 282 S CB 1.987 65.224 63.200 0.062 0.000 1.081 282 S HN 1.218 nan 8.310 nan 0.000 0.477 283 G N 0.198 109.116 108.800 0.196 0.000 2.576 283 G HA2 0.594 4.558 3.960 0.007 0.000 0.290 283 G HA3 0.594 4.558 3.960 0.007 0.000 0.290 283 G C -1.020 173.902 174.900 0.036 0.000 1.442 283 G CA -0.365 44.857 45.100 0.204 0.000 0.792 283 G HN 0.665 nan 8.290 nan 0.000 0.491 284 T N -1.484 113.073 114.554 0.005 0.000 2.876 284 T HA 0.904 5.258 4.350 0.007 0.000 0.277 284 T C 0.014 174.539 174.700 -0.292 0.000 0.997 284 T CA 0.568 62.631 62.100 -0.062 0.000 0.966 284 T CB 1.372 70.254 68.868 0.023 0.000 1.312 284 T HN 1.987 nan 8.240 nan 0.000 0.598 285 A N -0.152 122.317 122.820 -0.585 0.000 2.581 285 A HA 0.749 5.073 4.320 0.007 0.000 0.290 285 A C -1.504 175.604 177.584 -0.793 0.000 1.119 285 A CA -0.530 51.050 52.037 -0.761 0.000 0.670 285 A CB 1.348 19.778 19.000 -0.949 0.000 1.280 285 A HN 1.052 nan 8.150 nan 0.000 0.425 286 V N 0.918 120.554 119.914 -0.463 0.000 2.686 286 V HA 0.608 4.732 4.120 0.007 0.000 0.306 286 V C -1.309 174.724 176.094 -0.102 0.000 1.065 286 V CA -0.573 61.605 62.300 -0.205 0.000 0.894 286 V CB 1.458 33.211 31.823 -0.116 0.000 1.004 286 V HN 0.749 nan 8.190 nan 0.000 0.424 287 I N 7.308 127.920 120.570 0.070 0.000 2.352 287 I HA 0.229 4.403 4.170 0.007 0.000 0.290 287 I C 1.100 177.234 176.117 0.028 0.000 1.036 287 I CA -0.030 61.339 61.300 0.114 0.000 1.336 287 I CB 1.457 39.639 38.000 0.304 0.000 1.407 287 I HN 0.632 nan 8.210 nan 0.000 0.497 288 L N 7.012 128.184 121.223 -0.084 0.000 2.095 288 L HA 0.107 4.451 4.340 0.007 0.000 0.204 288 L C 0.110 177.000 176.870 0.033 0.000 1.080 288 L CA 0.919 55.687 54.840 -0.120 0.000 0.759 288 L CB -0.262 41.640 42.059 -0.262 0.000 0.914 288 L HN 0.591 nan 8.230 nan 0.000 0.439 289 F N -1.924 118.013 119.950 -0.021 0.000 2.807 289 F HA 0.543 5.074 4.527 0.007 0.000 0.316 289 F C -0.858 174.869 175.800 -0.122 0.000 1.162 289 F CA -1.596 56.338 58.000 -0.110 0.000 0.910 289 F CB 0.890 39.794 39.000 -0.160 0.000 1.314 289 F HN 0.039 nan 8.300 nan 0.000 0.454 290 H N 0.033 119.063 119.070 -0.066 0.000 3.046 290 H HA 0.971 5.531 4.556 0.006 0.000 0.363 290 H C -1.830 173.326 175.328 -0.285 0.000 1.203 290 H CA -0.888 54.878 56.048 -0.470 0.000 1.169 290 H CB 1.553 30.472 29.762 -1.405 0.000 1.851 290 H HN 1.344 nan 8.280 nan 0.000 0.546 291 A N 1.766 124.455 122.820 -0.219 0.000 2.594 291 A HA 0.472 4.796 4.320 0.007 0.000 0.295 291 A C -1.048 176.393 177.584 -0.238 0.000 1.071 291 A CA -1.064 50.850 52.037 -0.205 0.000 0.685 291 A CB 1.378 20.246 19.000 -0.220 0.000 1.285 291 A HN 0.805 nan 8.150 nan 0.000 0.405 292 E N 0.614 120.732 120.200 -0.137 0.000 2.373 292 E HA 0.179 4.533 4.350 0.007 0.000 0.267 292 E C -1.090 175.449 176.600 -0.102 0.000 1.032 292 E CA 0.028 56.382 56.400 -0.077 0.000 0.889 292 E CB 0.651 30.355 29.700 0.007 0.000 0.984 292 E HN 0.571 nan 8.360 nan 0.000 0.425 293 W N 0.846 122.125 121.300 -0.034 0.000 2.251 293 W HA 0.128 4.793 4.660 0.008 0.000 0.327 293 W C 1.054 177.563 176.519 -0.016 0.000 1.361 293 W CA -0.065 57.268 57.345 -0.021 0.000 1.234 293 W CB 0.424 29.872 29.460 -0.020 0.000 1.212 293 W HN 0.640 nan 8.180 nan 0.000 0.557 294 A N 4.223 127.156 122.820 0.189 0.000 2.238 294 A HA 0.181 4.505 4.320 0.007 0.000 0.208 294 A C 0.376 178.033 177.584 0.121 0.000 1.177 294 A CA 0.429 52.533 52.037 0.111 0.000 0.804 294 A CB -0.872 18.162 19.000 0.056 0.000 0.823 294 A HN 0.562 nan 8.150 nan 0.000 0.482 295 I N -4.675 116.001 120.570 0.177 0.000 2.846 295 I HA 0.572 4.747 4.170 0.007 0.000 0.307 295 I C -0.444 175.713 176.117 0.066 0.000 1.053 295 I CA -1.081 60.282 61.300 0.105 0.000 1.050 295 I CB 1.516 39.575 38.000 0.099 0.000 1.239 295 I HN -0.091 nan 8.210 nan 0.000 0.439 296 E N 3.301 123.511 120.200 0.017 0.000 2.257 296 E HA 0.397 4.752 4.350 0.007 0.000 0.278 296 E C -0.803 175.752 176.600 -0.074 0.000 1.049 296 E CA -0.264 56.126 56.400 -0.018 0.000 0.876 296 E CB 0.825 30.517 29.700 -0.014 0.000 1.035 296 E HN 0.450 nan 8.360 nan 0.000 0.419 297 L N 0.000 121.146 121.223 -0.129 0.000 2.949 297 L HA 0.000 4.344 4.340 0.007 0.000 0.249 297 L CA 0.000 54.712 54.840 -0.214 0.000 0.813 297 L CB 0.000 41.843 42.059 -0.360 0.000 0.961 297 L HN 0.000 nan 8.230 nan 0.000 0.502