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 1khd_1_C DATA FIRST_RESID 12 DATA SEQUENCE THQPILEKLF KSQSMTQEES HQLFAAIVRG ELEDSQLAAA LISMKMRGER DATA SEQUENCE PEEIAGAASA LLADAQPFPR PDYDFADIVG TGXXXXXSIN ISTASAFVAA DATA SEQUENCE SCGAKVAKHG NXXXXXXXXX SCDLLQAFGI RLDMSAEDSR QALDDLNVCF DATA SEQUENCE LFAPQYHTGF RHAMPVRQQL KTRTIFNVLG PLINPARPPK ALIGVYSPEL DATA SEQUENCE VLPIAQALKV LGYKNAAVVH GGGMDEVAIH TPTQVAELNN GEIESYQLSP DATA SEQUENCE QDFGLQSYSL NALQGGTPEE NRDILARLLQ GKGDAAHARQ VAANVALLLK DATA SEQUENCE LFGQDNLRHN AQLALETIRS GTAFERVTAL AARG 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 12 T HA 0.000 nan 4.350 nan 0.000 0.228 12 T C 0.000 174.666 174.700 -0.057 0.000 1.109 12 T CA 0.000 62.011 62.100 -0.149 0.000 1.349 12 T CB 0.000 68.836 68.868 -0.054 0.000 0.612 13 H N 1.494 120.537 119.070 -0.044 0.000 2.567 13 H HA 0.145 4.701 4.556 0.000 0.000 0.267 13 H C 1.824 177.103 175.328 -0.083 0.000 1.148 13 H CA -0.320 55.692 56.048 -0.060 0.000 1.031 13 H CB 1.233 30.956 29.762 -0.066 0.000 1.691 13 H HN 0.611 nan 8.280 nan 0.000 0.588 14 Q N 1.748 121.570 119.800 0.036 0.000 2.135 14 Q HA -0.074 4.266 4.340 0.000 0.000 0.204 14 Q C -0.892 175.067 176.000 -0.068 0.000 0.981 14 Q CA 1.635 57.424 55.803 -0.023 0.000 0.856 14 Q CB -0.628 28.106 28.738 -0.007 0.000 0.902 14 Q HN 0.372 nan 8.270 nan 0.000 0.425 15 P HA -0.145 nan 4.420 nan 0.000 0.215 15 P C 1.310 178.549 177.300 -0.102 0.000 1.153 15 P CA 1.195 64.262 63.100 -0.055 0.000 0.853 15 P CB -0.158 31.529 31.700 -0.023 0.000 0.788 16 I N -1.426 119.079 120.570 -0.108 0.000 2.353 16 I HA -0.180 3.990 4.170 0.000 0.000 0.248 16 I C 1.860 177.831 176.117 -0.243 0.000 1.119 16 I CA 1.194 62.404 61.300 -0.149 0.000 1.417 16 I CB -0.203 37.702 38.000 -0.159 0.000 1.078 16 I HN -0.134 nan 8.210 nan 0.000 0.421 17 L N 1.178 122.209 121.223 -0.321 0.000 2.056 17 L HA -0.187 4.153 4.340 0.000 0.000 0.207 17 L C 3.108 179.340 176.870 -1.064 0.000 1.078 17 L CA 1.795 56.233 54.840 -0.671 0.000 0.749 17 L CB -1.344 40.371 42.059 -0.572 0.000 0.901 17 L HN 0.361 nan 8.230 nan 0.000 0.433 18 E N 0.941 120.789 120.200 -0.587 0.000 2.085 18 E HA -0.316 4.034 4.350 0.000 0.000 0.194 18 E C 2.140 178.616 176.600 -0.207 0.000 0.994 18 E CA 1.837 58.037 56.400 -0.334 0.000 0.801 18 E CB -0.541 29.091 29.700 -0.114 0.000 0.743 18 E HN 0.494 nan 8.360 nan 0.000 0.453 19 K N -0.384 119.904 120.400 -0.186 0.000 2.009 19 K HA -0.061 4.259 4.320 0.000 0.000 0.210 19 K C 2.380 178.935 176.600 -0.074 0.000 1.049 19 K CA 1.433 57.662 56.287 -0.096 0.000 0.929 19 K CB -0.356 32.092 32.500 -0.086 0.000 0.714 19 K HN 0.385 nan 8.250 nan 0.000 0.440 20 L N 0.202 121.337 121.223 -0.145 0.000 2.042 20 L HA -0.183 4.157 4.340 0.000 0.000 0.210 20 L C 2.293 179.254 176.870 0.152 0.000 1.076 20 L CA 1.437 56.255 54.840 -0.035 0.000 0.749 20 L CB -0.431 41.584 42.059 -0.075 0.000 0.893 20 L HN 0.268 nan 8.230 nan 0.000 0.432 21 F N -0.027 119.927 119.950 0.007 0.000 2.408 21 F HA -0.162 4.365 4.527 0.000 0.000 0.300 21 F C 2.008 177.812 175.800 0.007 0.000 1.090 21 F CA 0.428 58.432 58.000 0.007 0.000 1.427 21 F CB -0.130 38.874 39.000 0.007 0.000 1.070 21 F HN 0.067 nan 8.300 nan 0.000 0.549 22 K N 0.090 120.594 120.400 0.174 0.000 2.437 22 K HA 0.101 4.421 4.320 0.000 0.000 0.198 22 K C 0.529 177.172 176.600 0.072 0.000 1.024 22 K CA 0.156 56.503 56.287 0.099 0.000 1.148 22 K CB 0.252 32.789 32.500 0.060 0.000 0.860 22 K HN -0.061 nan 8.250 nan 0.000 0.515 23 S N 1.436 117.187 115.700 0.086 0.000 3.698 23 S HA -0.169 4.301 4.470 0.000 0.000 0.338 23 S C -0.420 174.203 174.600 0.038 0.000 1.089 23 S CA 0.707 58.944 58.200 0.062 0.000 0.991 23 S CB -1.239 61.990 63.200 0.049 0.000 0.909 23 S HN 0.480 nan 8.310 nan 0.000 0.485 24 Q N 1.180 120.998 119.800 0.031 0.000 2.274 24 Q HA 0.563 4.903 4.340 0.000 0.000 0.260 24 Q C 0.305 176.309 176.000 0.007 0.000 0.974 24 Q CA -0.420 55.391 55.803 0.013 0.000 0.876 24 Q CB 1.621 30.361 28.738 0.004 0.000 1.297 24 Q HN 0.521 nan 8.270 nan 0.000 0.446 25 S N 2.074 117.776 115.700 0.003 0.000 2.601 25 S HA 0.497 4.967 4.470 0.000 0.000 0.271 25 S C 0.095 174.690 174.600 -0.008 0.000 1.305 25 S CA -0.687 57.512 58.200 -0.000 0.000 1.022 25 S CB 0.731 63.929 63.200 -0.003 0.000 0.940 25 S HN 0.503 nan 8.310 nan 0.000 0.525 26 M N 2.396 121.991 119.600 -0.008 0.000 2.359 26 M HA 0.314 4.794 4.480 0.000 0.000 0.322 26 M C 0.823 177.116 176.300 -0.012 0.000 1.166 26 M CA -0.699 54.593 55.300 -0.013 0.000 1.067 26 M CB 1.319 33.916 32.600 -0.006 0.000 1.523 26 M HN 0.937 nan 8.290 nan 0.000 0.467 27 T N -2.001 112.544 114.554 -0.015 0.000 2.788 27 T HA 0.084 4.434 4.350 0.000 0.000 0.287 27 T C 0.761 175.457 174.700 -0.007 0.000 1.007 27 T CA -0.597 61.495 62.100 -0.013 0.000 1.005 27 T CB 1.019 69.877 68.868 -0.017 0.000 1.012 27 T HN 0.812 nan 8.240 nan 0.000 0.530 28 Q N -0.192 119.604 119.800 -0.007 0.000 2.135 28 Q HA -0.204 4.136 4.340 0.000 0.000 0.204 28 Q C 2.093 178.112 176.000 0.031 0.000 0.981 28 Q CA 1.916 57.722 55.803 0.004 0.000 0.856 28 Q CB -0.172 28.566 28.738 0.000 0.000 0.902 28 Q HN 0.841 nan 8.270 nan 0.000 0.425 29 E N 0.656 120.861 120.200 0.009 0.000 2.106 29 E HA -0.175 4.175 4.350 0.000 0.000 0.192 29 E C 1.540 178.153 176.600 0.021 0.000 0.984 29 E CA 1.611 58.011 56.400 0.000 0.000 0.806 29 E CB 0.011 29.684 29.700 -0.045 0.000 0.750 29 E HN 0.451 nan 8.360 nan 0.000 0.458 30 E N -0.341 119.858 120.200 -0.002 0.000 2.077 30 E HA -0.171 4.179 4.350 0.000 0.000 0.193 30 E C 2.034 178.637 176.600 0.006 0.000 0.989 30 E CA 1.218 57.603 56.400 -0.025 0.000 0.800 30 E CB -0.216 29.461 29.700 -0.038 0.000 0.746 30 E HN 0.179 nan 8.360 nan 0.000 0.452 31 S N -0.268 115.462 115.700 0.049 0.000 2.368 31 S HA -0.239 4.231 4.470 0.000 0.000 0.225 31 S C 1.920 176.633 174.600 0.188 0.000 1.030 31 S CA 1.624 59.894 58.200 0.117 0.000 0.999 31 S CB -0.257 62.969 63.200 0.044 0.000 0.844 31 S HN 0.422 nan 8.310 nan 0.000 0.459 32 H N 0.401 119.489 119.070 0.030 0.000 2.290 32 H HA -0.075 4.481 4.556 0.000 0.000 0.298 32 H C 2.383 177.743 175.328 0.053 0.000 1.087 32 H CA 2.228 58.300 56.048 0.038 0.000 1.291 32 H CB -0.184 29.581 29.762 0.005 0.000 1.369 32 H HN 0.456 nan 8.280 nan 0.000 0.492 33 Q N -0.362 119.579 119.800 0.234 0.000 2.096 33 Q HA -0.152 4.188 4.340 0.000 0.000 0.204 33 Q C 2.407 178.378 176.000 -0.047 0.000 0.982 33 Q CA 1.415 57.272 55.803 0.091 0.000 0.850 33 Q CB -0.102 28.597 28.738 -0.065 0.000 0.901 33 Q HN 0.421 nan 8.270 nan 0.000 0.422 34 L N -0.381 120.775 121.223 -0.112 0.000 2.046 34 L HA -0.145 4.195 4.340 0.000 0.000 0.208 34 L C 1.739 178.517 176.870 -0.152 0.000 1.077 34 L CA 1.751 56.479 54.840 -0.186 0.000 0.747 34 L CB -0.381 41.576 42.059 -0.169 0.000 0.896 34 L HN 0.103 nan 8.230 nan 0.000 0.432 35 F N -0.566 119.339 119.950 -0.076 0.000 2.456 35 F HA 0.053 4.580 4.527 0.000 0.000 0.298 35 F C 2.402 178.174 175.800 -0.047 0.000 1.104 35 F CA 0.827 58.781 58.000 -0.076 0.000 1.435 35 F CB -0.909 37.995 39.000 -0.160 0.000 1.078 35 F HN 0.167 nan 8.300 nan 0.000 0.546 36 A N 0.033 122.909 122.820 0.094 0.000 1.930 36 A HA -0.051 4.269 4.320 0.000 0.000 0.217 36 A C 2.424 180.053 177.584 0.074 0.000 1.175 36 A CA 1.640 53.724 52.037 0.079 0.000 0.627 36 A CB -1.148 17.932 19.000 0.134 0.000 0.815 36 A HN 0.278 nan 8.150 nan 0.000 0.443 37 A N -0.079 122.796 122.820 0.092 0.000 1.898 37 A HA -0.030 4.290 4.320 0.000 0.000 0.216 37 A C 2.108 179.678 177.584 -0.023 0.000 1.181 37 A CA 1.390 53.469 52.037 0.071 0.000 0.620 37 A CB -0.559 18.571 19.000 0.216 0.000 0.819 37 A HN 0.486 nan 8.150 nan 0.000 0.442 38 I N 0.413 120.954 120.570 -0.048 0.000 2.179 38 I HA -0.229 3.941 4.170 0.000 0.000 0.242 38 I C 2.373 178.476 176.117 -0.023 0.000 1.088 38 I CA 1.746 63.005 61.300 -0.068 0.000 1.357 38 I CB -0.297 37.623 38.000 -0.133 0.000 1.051 38 I HN 0.325 nan 8.210 nan 0.000 0.409 39 V N -1.623 118.315 119.914 0.040 0.000 3.141 39 V HA -0.077 4.043 4.120 0.000 0.000 0.265 39 V C 2.020 178.170 176.094 0.094 0.000 1.126 39 V CA 1.148 63.513 62.300 0.107 0.000 1.141 39 V CB -0.921 30.969 31.823 0.113 0.000 0.743 39 V HN 0.328 nan 8.190 nan 0.000 0.492 40 R N 0.829 121.294 120.500 -0.057 0.000 2.317 40 R HA 0.362 4.702 4.340 0.000 0.000 0.208 40 R C 1.566 177.608 176.300 -0.429 0.000 0.914 40 R CA 0.551 56.581 56.100 -0.118 0.000 1.060 40 R CB 0.242 30.515 30.300 -0.046 0.000 1.015 40 R HN 0.699 nan 8.270 nan 0.000 0.498 41 G N 1.773 110.148 108.800 -0.707 0.000 2.225 41 G HA2 -0.282 3.678 3.960 0.000 0.000 0.264 41 G HA3 -0.282 3.678 3.960 0.000 0.000 0.264 41 G C 0.232 174.931 174.900 -0.335 0.000 1.060 41 G CA 0.301 44.876 45.100 -0.875 0.000 0.833 41 G HN 0.471 nan 8.290 nan 0.000 0.498 42 E N -1.323 118.751 120.200 -0.210 0.000 2.479 42 E HA 0.264 4.614 4.350 0.000 0.000 0.193 42 E C 0.581 177.121 176.600 -0.099 0.000 1.049 42 E CA 0.036 56.356 56.400 -0.134 0.000 0.870 42 E CB 0.519 30.146 29.700 -0.122 0.000 0.944 42 E HN 0.450 nan 8.360 nan 0.000 0.492 43 L N 1.455 122.627 121.223 -0.085 0.000 2.334 43 L HA 0.209 4.549 4.340 0.000 0.000 0.273 43 L C 0.445 177.299 176.870 -0.027 0.000 1.013 43 L CA -0.595 54.217 54.840 -0.046 0.000 0.816 43 L CB 1.348 43.386 42.059 -0.035 0.000 1.278 43 L HN -0.165 nan 8.230 nan 0.000 0.431 44 E N 0.717 120.911 120.200 -0.009 0.000 2.345 44 E HA 0.060 4.410 4.350 0.000 0.000 0.259 44 E C 0.050 176.659 176.600 0.015 0.000 1.117 44 E CA -0.325 56.077 56.400 0.004 0.000 0.913 44 E CB 0.785 30.490 29.700 0.009 0.000 1.057 44 E HN 0.480 nan 8.360 nan 0.000 0.432 45 D N 0.615 121.026 120.400 0.019 0.000 2.123 45 D HA -0.166 4.474 4.640 0.000 0.000 0.196 45 D C 1.862 178.180 176.300 0.029 0.000 0.992 45 D CA 1.889 55.904 54.000 0.024 0.000 0.833 45 D CB -0.190 40.623 40.800 0.022 0.000 0.954 45 D HN 0.432 nan 8.370 nan 0.000 0.455 46 S N 0.412 116.129 115.700 0.027 0.000 2.359 46 S HA -0.241 4.229 4.470 0.000 0.000 0.224 46 S C 1.944 176.576 174.600 0.053 0.000 1.035 46 S CA 1.033 59.252 58.200 0.032 0.000 1.018 46 S CB -0.578 62.638 63.200 0.027 0.000 0.876 46 S HN 0.316 nan 8.310 nan 0.000 0.448 47 Q N 0.461 120.294 119.800 0.055 0.000 2.084 47 Q HA 0.010 4.350 4.340 0.000 0.000 0.202 47 Q C 2.305 178.343 176.000 0.065 0.000 0.978 47 Q CA 1.350 57.198 55.803 0.076 0.000 0.844 47 Q CB -0.430 28.335 28.738 0.046 0.000 0.898 47 Q HN 0.501 nan 8.270 nan 0.000 0.426 48 L N 0.835 122.081 121.223 0.038 0.000 2.017 48 L HA -0.124 4.216 4.340 0.000 0.000 0.208 48 L C 2.177 179.087 176.870 0.068 0.000 1.073 48 L CA 2.167 57.027 54.840 0.034 0.000 0.745 48 L CB -0.922 41.157 42.059 0.034 0.000 0.894 48 L HN 0.132 nan 8.230 nan 0.000 0.432 49 A N -0.427 122.433 122.820 0.067 0.000 1.902 49 A HA -0.119 4.201 4.320 0.000 0.000 0.217 49 A C 2.466 180.101 177.584 0.084 0.000 1.181 49 A CA 1.966 54.046 52.037 0.071 0.000 0.623 49 A CB -1.243 17.786 19.000 0.048 0.000 0.818 49 A HN 0.599 nan 8.150 nan 0.000 0.443 50 A N -0.174 122.705 122.820 0.099 0.000 1.908 50 A HA 0.121 4.441 4.320 0.000 0.000 0.218 50 A C 2.510 180.241 177.584 0.245 0.000 1.181 50 A CA 2.274 54.402 52.037 0.152 0.000 0.627 50 A CB -1.017 18.123 19.000 0.234 0.000 0.818 50 A HN 1.047 nan 8.150 nan 0.000 0.445 51 A N -0.679 122.249 122.820 0.180 0.000 1.855 51 A HA 0.030 4.350 4.320 0.000 0.000 0.215 51 A C 2.016 179.670 177.584 0.116 0.000 1.191 51 A CA 1.658 53.767 52.037 0.120 0.000 0.613 51 A CB -0.642 18.352 19.000 -0.010 0.000 0.829 51 A HN 0.383 nan 8.150 nan 0.000 0.442 52 L N 0.067 121.357 121.223 0.113 0.000 2.013 52 L HA -0.188 4.152 4.340 0.000 0.000 0.212 52 L C 2.375 179.318 176.870 0.122 0.000 1.073 52 L CA 1.501 56.425 54.840 0.141 0.000 0.753 52 L CB -0.756 41.409 42.059 0.177 0.000 0.890 52 L HN 0.338 nan 8.230 nan 0.000 0.432 53 I N -0.821 119.813 120.570 0.106 0.000 2.315 53 I HA -0.209 3.961 4.170 0.000 0.000 0.248 53 I C 2.593 178.762 176.117 0.087 0.000 1.117 53 I CA 1.533 62.882 61.300 0.082 0.000 1.404 53 I CB -1.329 36.703 38.000 0.053 0.000 1.071 53 I HN 0.391 nan 8.210 nan 0.000 0.419 54 S N 0.713 116.488 115.700 0.125 0.000 2.383 54 S HA -0.145 4.325 4.470 0.000 0.000 0.227 54 S C 2.004 176.670 174.600 0.110 0.000 1.026 54 S CA 0.949 59.236 58.200 0.145 0.000 0.981 54 S CB -0.478 62.890 63.200 0.281 0.000 0.818 54 S HN 0.368 nan 8.310 nan 0.000 0.472 55 M N 1.410 121.072 119.600 0.104 0.000 2.156 55 M HA 0.025 4.505 4.480 0.000 0.000 0.264 55 M C 2.545 178.886 176.300 0.067 0.000 1.067 55 M CA 1.471 56.820 55.300 0.080 0.000 1.131 55 M CB -0.375 32.280 32.600 0.090 0.000 1.368 55 M HN 0.354 nan 8.290 nan 0.000 0.416 56 K N 1.052 121.497 120.400 0.076 0.000 2.032 56 K HA -0.162 4.158 4.320 0.000 0.000 0.209 56 K C 1.889 178.522 176.600 0.054 0.000 1.048 56 K CA 1.607 57.935 56.287 0.068 0.000 0.927 56 K CB -0.063 32.481 32.500 0.074 0.000 0.712 56 K HN 0.274 nan 8.250 nan 0.000 0.441 57 M N 0.140 119.771 119.600 0.052 0.000 2.117 57 M HA -0.167 4.313 4.480 0.000 0.000 0.262 57 M C 2.502 178.823 176.300 0.036 0.000 1.065 57 M CA 1.701 57.025 55.300 0.040 0.000 1.114 57 M CB -0.274 32.349 32.600 0.037 0.000 1.361 57 M HN 0.205 nan 8.290 nan 0.000 0.408 58 R N 0.567 121.091 120.500 0.041 0.000 2.075 58 R HA 0.043 4.383 4.340 0.000 0.000 0.226 58 R C 0.106 176.420 176.300 0.024 0.000 1.114 58 R CA 1.319 57.438 56.100 0.032 0.000 0.972 58 R CB 0.164 30.487 30.300 0.037 0.000 0.869 58 R HN 0.403 nan 8.270 nan 0.000 0.437 59 G N 1.677 110.492 108.800 0.026 0.000 3.353 59 G HA2 -0.126 3.834 3.960 0.000 0.000 0.682 59 G HA3 -0.126 3.834 3.960 0.000 0.000 0.682 59 G C -1.448 173.456 174.900 0.006 0.000 1.192 59 G CA -0.593 44.516 45.100 0.015 0.000 1.111 59 G HN 0.315 nan 8.290 nan 0.000 0.493 60 E N 1.555 121.756 120.200 0.002 0.000 2.452 60 E HA 0.324 4.674 4.350 0.000 0.000 0.261 60 E C 1.156 177.738 176.600 -0.031 0.000 0.987 60 E CA 0.373 56.764 56.400 -0.015 0.000 0.926 60 E CB 0.617 30.300 29.700 -0.029 0.000 0.934 60 E HN 0.575 nan 8.360 nan 0.000 0.452 61 R N 3.923 124.403 120.500 -0.033 0.000 2.500 61 R HA 0.158 4.498 4.340 0.000 0.000 0.277 61 R C -1.604 174.664 176.300 -0.054 0.000 1.026 61 R CA -1.782 54.295 56.100 -0.038 0.000 1.058 61 R CB 0.395 30.678 30.300 -0.028 0.000 1.078 61 R HN 0.388 nan 8.270 nan 0.000 0.509 62 P HA -0.185 nan 4.420 nan 0.000 0.216 62 P C 0.276 177.539 177.300 -0.061 0.000 1.153 62 P CA 1.353 64.416 63.100 -0.062 0.000 0.858 62 P CB 0.333 32.002 31.700 -0.052 0.000 0.789 63 E N -0.480 119.692 120.200 -0.047 0.000 2.150 63 E HA -0.160 4.190 4.350 0.000 0.000 0.193 63 E C 1.897 178.464 176.600 -0.054 0.000 0.985 63 E CA 1.055 57.430 56.400 -0.041 0.000 0.814 63 E CB -0.653 29.030 29.700 -0.028 0.000 0.752 63 E HN 0.431 nan 8.360 nan 0.000 0.466 64 E N 0.127 120.289 120.200 -0.064 0.000 2.072 64 E HA -0.093 4.257 4.350 0.000 0.000 0.190 64 E C 2.057 178.556 176.600 -0.168 0.000 0.982 64 E CA 0.738 57.087 56.400 -0.084 0.000 0.803 64 E CB -0.099 29.567 29.700 -0.058 0.000 0.755 64 E HN 0.263 nan 8.360 nan 0.000 0.453 65 I N 1.255 121.726 120.570 -0.164 0.000 2.226 65 I HA -0.267 3.903 4.170 0.000 0.000 0.245 65 I C 2.556 178.551 176.117 -0.203 0.000 1.100 65 I CA 0.924 62.093 61.300 -0.218 0.000 1.374 65 I CB -0.312 37.593 38.000 -0.159 0.000 1.057 65 I HN 0.082 nan 8.210 nan 0.000 0.413 66 A N 0.965 123.709 122.820 -0.126 0.000 1.877 66 A HA -0.113 4.207 4.320 0.000 0.000 0.216 66 A C 2.453 179.988 177.584 -0.082 0.000 1.186 66 A CA 1.886 53.874 52.037 -0.080 0.000 0.620 66 A CB -1.426 17.552 19.000 -0.038 0.000 0.822 66 A HN 0.448 nan 8.150 nan 0.000 0.443 67 G N -0.623 108.130 108.800 -0.078 0.000 2.422 67 G HA2 0.032 3.992 3.960 0.000 0.000 0.218 67 G HA3 0.032 3.992 3.960 0.000 0.000 0.218 67 G C 1.721 176.524 174.900 -0.161 0.000 1.146 67 G CA 1.447 46.530 45.100 -0.028 0.000 0.769 67 G HN 0.773 nan 8.290 nan 0.000 0.547 68 A N 1.324 123.934 122.820 -0.350 0.000 1.858 68 A HA 0.266 4.586 4.320 0.000 0.000 0.216 68 A C 2.853 180.162 177.584 -0.457 0.000 1.190 68 A CA 2.326 53.947 52.037 -0.694 0.000 0.617 68 A CB -0.951 17.198 19.000 -1.419 0.000 0.827 68 A HN 0.800 nan 8.150 nan 0.000 0.443 69 A N -0.675 121.949 122.820 -0.327 0.000 1.908 69 A HA -0.160 4.160 4.320 0.000 0.000 0.218 69 A C 2.512 180.030 177.584 -0.110 0.000 1.181 69 A CA 2.403 54.334 52.037 -0.176 0.000 0.627 69 A CB -1.082 17.856 19.000 -0.103 0.000 0.818 69 A HN 0.641 nan 8.150 nan 0.000 0.445 70 S N -0.408 115.228 115.700 -0.105 0.000 2.370 70 S HA -0.074 4.396 4.470 0.000 0.000 0.226 70 S C 2.163 176.655 174.600 -0.180 0.000 1.033 70 S CA 1.701 59.869 58.200 -0.053 0.000 1.011 70 S CB -0.506 62.734 63.200 0.068 0.000 0.852 70 S HN 0.871 nan 8.310 nan 0.000 0.457 71 A N 1.445 123.985 122.820 -0.467 0.000 1.933 71 A HA 0.085 4.405 4.320 0.000 0.000 0.218 71 A C 2.223 179.713 177.584 -0.156 0.000 1.175 71 A CA 1.389 53.072 52.037 -0.591 0.000 0.628 71 A CB -0.705 17.957 19.000 -0.565 0.000 0.814 71 A HN 0.594 nan 8.150 nan 0.000 0.444 72 L N -0.915 120.264 121.223 -0.073 0.000 2.093 72 L HA -0.113 4.227 4.340 0.000 0.000 0.208 72 L C 2.482 179.443 176.870 0.152 0.000 1.085 72 L CA 0.860 55.736 54.840 0.060 0.000 0.755 72 L CB -0.629 41.453 42.059 0.039 0.000 0.904 72 L HN 0.342 nan 8.230 nan 0.000 0.435 73 L N -0.023 121.263 121.223 0.104 0.000 2.141 73 L HA -0.145 4.195 4.340 0.000 0.000 0.209 73 L C 2.815 179.740 176.870 0.093 0.000 1.094 73 L CA 0.942 55.858 54.840 0.126 0.000 0.763 73 L CB -0.555 41.551 42.059 0.078 0.000 0.908 73 L HN 0.229 nan 8.230 nan 0.000 0.437 74 A N -0.663 122.200 122.820 0.071 0.000 2.015 74 A HA -0.246 4.074 4.320 0.000 0.000 0.219 74 A C 1.890 179.526 177.584 0.087 0.000 1.163 74 A CA 1.950 54.038 52.037 0.084 0.000 0.646 74 A CB -0.394 18.673 19.000 0.111 0.000 0.806 74 A HN 0.417 nan 8.150 nan 0.000 0.448 75 D N -1.006 119.451 120.400 0.095 0.000 2.346 75 D HA 0.340 4.980 4.640 0.000 0.000 0.206 75 D C 0.916 177.279 176.300 0.106 0.000 1.001 75 D CA 0.615 54.677 54.000 0.103 0.000 0.871 75 D CB -0.044 40.825 40.800 0.115 0.000 0.943 75 D HN 0.418 nan 8.370 nan 0.000 0.518 76 A N 0.300 123.181 122.820 0.102 0.000 2.366 76 A HA 0.270 4.590 4.320 0.000 0.000 0.249 76 A C 0.300 177.914 177.584 0.050 0.000 1.084 76 A CA -0.405 51.646 52.037 0.023 0.000 0.794 76 A CB 0.352 19.255 19.000 -0.163 0.000 1.034 76 A HN 0.142 nan 8.150 nan 0.000 0.491 77 Q N 1.001 120.841 119.800 0.067 0.000 2.394 77 Q HA 0.282 4.623 4.340 0.000 0.000 0.248 77 Q C -2.051 174.081 176.000 0.220 0.000 0.992 77 Q CA -1.321 54.548 55.803 0.111 0.000 0.888 77 Q CB 0.122 28.875 28.738 0.025 0.000 1.257 77 Q HN 0.596 nan 8.270 nan 0.000 0.462 78 P HA 0.286 nan 4.420 nan 0.000 0.274 78 P C -1.094 176.404 177.300 0.329 0.000 1.237 78 P CA -0.225 62.994 63.100 0.197 0.000 0.793 78 P CB 0.627 32.392 31.700 0.107 0.000 0.977 79 F N 1.929 121.930 119.950 0.086 0.000 2.574 79 F HA 0.400 4.927 4.527 0.000 0.000 0.313 79 F C -2.414 173.389 175.800 0.005 0.000 1.130 79 F CA -2.439 55.599 58.000 0.063 0.000 0.936 79 F CB 2.021 40.998 39.000 -0.038 0.000 1.219 79 F HN 0.139 nan 8.300 nan 0.000 0.445 80 P HA 0.123 nan 4.420 nan 0.000 0.271 80 P C -0.801 176.284 177.300 -0.359 0.000 1.380 80 P CA -0.169 62.683 63.100 -0.414 0.000 0.992 80 P CB 0.498 31.943 31.700 -0.424 0.000 1.230 81 R N 5.768 126.234 120.500 -0.058 0.000 2.370 81 R HA 0.209 4.549 4.340 0.000 0.000 0.309 81 R C -1.757 174.474 176.300 -0.115 0.000 1.059 81 R CA -1.261 54.863 56.100 0.040 0.000 0.981 81 R CB 0.279 30.658 30.300 0.131 0.000 0.972 81 R HN 0.360 nan 8.270 nan 0.000 0.437 82 P HA 0.097 nan 4.420 nan 0.000 0.276 82 P C -0.780 176.318 177.300 -0.338 0.000 1.252 82 P CA -0.350 62.436 63.100 -0.523 0.000 0.802 82 P CB 0.962 31.902 31.700 -1.267 0.000 1.035 83 D N -0.634 119.591 120.400 -0.291 0.000 2.354 83 D HA 0.016 4.656 4.640 0.000 0.000 0.209 83 D C 0.742 177.049 176.300 0.012 0.000 1.015 83 D CA 0.549 54.496 54.000 -0.087 0.000 0.867 83 D CB -0.100 40.681 40.800 -0.031 0.000 0.933 83 D HN 0.520 nan 8.370 nan 0.000 0.520 84 Y N 0.543 120.923 120.300 0.132 0.000 2.299 84 Y HA 0.309 4.859 4.550 0.000 0.000 0.335 84 Y C 0.404 176.456 175.900 0.253 0.000 1.287 84 Y CA -1.253 56.938 58.100 0.150 0.000 1.424 84 Y CB 0.390 38.923 38.460 0.123 0.000 1.326 84 Y HN -0.337 nan 8.280 nan 0.000 0.567 85 D N 2.317 123.010 120.400 0.488 0.000 2.425 85 D HA 0.203 4.843 4.640 0.000 0.000 0.247 85 D C -0.645 176.027 176.300 0.619 0.000 1.147 85 D CA 0.593 54.803 54.000 0.349 0.000 0.879 85 D CB 0.466 41.350 40.800 0.141 0.000 1.179 85 D HN 0.606 nan 8.370 nan 0.000 0.456 86 F N -0.403 119.689 119.950 0.237 0.000 2.711 86 F HA 0.790 5.317 4.527 0.000 0.000 0.313 86 F C -1.440 174.476 175.800 0.193 0.000 1.141 86 F CA -1.082 57.120 58.000 0.335 0.000 0.941 86 F CB 1.102 40.301 39.000 0.331 0.000 1.349 86 F HN 0.342 nan 8.300 nan 0.000 0.464 87 A N 0.717 123.731 122.820 0.323 0.000 2.567 87 A HA 0.690 5.010 4.320 0.000 0.000 0.289 87 A C -2.229 175.436 177.584 0.135 0.000 1.177 87 A CA -0.550 51.545 52.037 0.097 0.000 0.694 87 A CB 1.645 20.774 19.000 0.216 0.000 1.292 87 A HN 0.856 nan 8.150 nan 0.000 0.425 88 D N -0.002 120.439 120.400 0.067 0.000 2.457 88 D HA 0.528 5.168 4.640 0.000 0.000 0.240 88 D C -1.484 174.839 176.300 0.039 0.000 1.041 88 D CA -0.180 53.846 54.000 0.043 0.000 0.861 88 D CB 1.679 42.505 40.800 0.043 0.000 1.394 88 D HN 0.395 nan 8.370 nan 0.000 0.473 89 I N 4.522 125.099 120.570 0.012 0.000 2.448 89 I HA 0.516 4.686 4.170 0.000 0.000 0.281 89 I C -1.732 174.394 176.117 0.015 0.000 1.027 89 I CA -0.569 60.742 61.300 0.018 0.000 1.111 89 I CB 0.619 38.625 38.000 0.011 0.000 1.236 89 I HN 0.246 nan 8.210 nan 0.000 0.452 90 V N 6.515 126.444 119.914 0.024 0.000 3.206 90 V HA 0.995 5.115 4.120 0.000 0.000 0.305 90 V C -0.642 175.471 176.094 0.031 0.000 1.257 90 V CA -0.102 62.217 62.300 0.032 0.000 1.057 90 V CB 2.358 34.209 31.823 0.046 0.000 1.075 90 V HN 0.821 nan 8.190 nan 0.000 0.443 91 G N 0.061 108.885 108.800 0.040 0.000 2.660 91 G HA2 0.485 4.445 3.960 0.000 0.000 0.294 91 G HA3 0.485 4.445 3.960 0.000 0.000 0.294 91 G C 0.446 175.385 174.900 0.064 0.000 1.369 91 G CA 0.346 45.475 45.100 0.049 0.000 0.912 91 G HN 1.281 nan 8.290 nan 0.000 0.479 92 T N -1.849 112.761 114.554 0.094 0.000 3.072 92 T HA 0.402 4.752 4.350 0.000 0.000 0.266 92 T C 1.483 176.264 174.700 0.135 0.000 1.127 92 T CA 1.251 63.435 62.100 0.140 0.000 1.107 92 T CB -0.514 68.503 68.868 0.247 0.000 0.910 92 T HN 2.465 nan 8.240 nan 0.000 0.513 100 I N 2.201 122.724 120.570 -0.078 0.000 2.993 100 I HA 0.343 4.513 4.170 0.000 0.000 0.286 100 I C 0.439 176.523 176.117 -0.055 0.000 1.215 100 I CA -0.225 61.019 61.300 -0.095 0.000 1.393 100 I CB 0.263 38.134 38.000 -0.215 0.000 1.371 100 I HN 0.694 nan 8.210 nan 0.000 0.602 101 N N 4.304 122.991 118.700 -0.022 0.000 2.439 101 N HA 0.223 4.963 4.740 0.000 0.000 0.243 101 N C 0.643 176.172 175.510 0.033 0.000 1.088 101 N CA -0.400 52.663 53.050 0.021 0.000 0.940 101 N CB 0.524 39.046 38.487 0.058 0.000 1.180 101 N HN 0.567 nan 8.380 nan 0.000 0.505 102 I N 1.513 122.096 120.570 0.022 0.000 2.406 102 I HA -0.169 4.001 4.170 0.000 0.000 0.249 102 I C 2.294 178.446 176.117 0.059 0.000 1.122 102 I CA 0.808 62.125 61.300 0.028 0.000 1.431 102 I CB -1.458 36.548 38.000 0.009 0.000 1.087 102 I HN 0.653 nan 8.210 nan 0.000 0.424 103 S N 0.400 116.140 115.700 0.066 0.000 2.370 103 S HA -0.192 4.278 4.470 0.000 0.000 0.226 103 S C 2.031 176.701 174.600 0.116 0.000 1.033 103 S CA 1.980 60.224 58.200 0.074 0.000 1.011 103 S CB -1.043 62.197 63.200 0.067 0.000 0.852 103 S HN 0.403 nan 8.310 nan 0.000 0.457 104 T N 2.729 117.394 114.554 0.185 0.000 2.708 104 T HA 0.096 4.446 4.350 0.000 0.000 0.266 104 T C 2.276 177.187 174.700 0.351 0.000 1.037 104 T CA 1.466 63.759 62.100 0.322 0.000 1.146 104 T CB -0.948 68.132 68.868 0.354 0.000 0.865 104 T HN 0.645 nan 8.240 nan 0.000 0.435 105 A N 1.399 124.375 122.820 0.261 0.000 1.908 105 A HA -0.116 4.204 4.320 0.000 0.000 0.218 105 A C 2.603 180.306 177.584 0.198 0.000 1.181 105 A CA 2.033 54.215 52.037 0.243 0.000 0.627 105 A CB -0.916 18.166 19.000 0.137 0.000 0.818 105 A HN 0.443 nan 8.150 nan 0.000 0.445 106 S N -0.205 115.568 115.700 0.122 0.000 2.399 106 S HA -0.023 4.447 4.470 0.000 0.000 0.231 106 S C 2.254 176.880 174.600 0.042 0.000 1.022 106 S CA 1.081 59.323 58.200 0.069 0.000 0.983 106 S CB -0.429 62.796 63.200 0.040 0.000 0.803 106 S HN 0.800 nan 8.310 nan 0.000 0.480 107 A N 1.033 123.863 122.820 0.016 0.000 1.877 107 A HA -0.039 4.281 4.320 0.000 0.000 0.216 107 A C 1.817 179.312 177.584 -0.148 0.000 1.186 107 A CA 1.365 53.322 52.037 -0.134 0.000 0.620 107 A CB -0.892 17.926 19.000 -0.304 0.000 0.822 107 A HN 0.462 nan 8.150 nan 0.000 0.443 108 F N -0.310 119.684 119.950 0.073 0.000 2.186 108 F HA -0.101 4.426 4.527 0.000 0.000 0.299 108 F C 2.410 178.215 175.800 0.007 0.000 1.090 108 F CA 1.304 59.330 58.000 0.044 0.000 1.307 108 F CB -0.466 38.553 39.000 0.031 0.000 1.019 108 F HN 0.025 nan 8.300 nan 0.000 0.489 109 V N -0.365 119.655 119.914 0.177 0.000 2.323 109 V HA -0.232 3.888 4.120 0.000 0.000 0.244 109 V C 2.560 178.669 176.094 0.026 0.000 1.041 109 V CA 1.640 63.994 62.300 0.090 0.000 1.025 109 V CB -1.263 30.602 31.823 0.070 0.000 0.656 109 V HN 0.322 nan 8.190 nan 0.000 0.451 110 A N 0.146 122.963 122.820 -0.005 0.000 1.933 110 A HA -0.118 4.202 4.320 0.000 0.000 0.218 110 A C 2.374 179.898 177.584 -0.099 0.000 1.175 110 A CA 1.967 53.963 52.037 -0.067 0.000 0.628 110 A CB -0.731 18.220 19.000 -0.082 0.000 0.814 110 A HN 0.576 nan 8.150 nan 0.000 0.444 111 A N -0.767 122.011 122.820 -0.069 0.000 2.070 111 A HA -0.001 4.319 4.320 0.000 0.000 0.220 111 A C 2.141 179.702 177.584 -0.039 0.000 1.159 111 A CA 1.800 53.796 52.037 -0.067 0.000 0.656 111 A CB -0.472 18.498 19.000 -0.049 0.000 0.800 111 A HN 0.426 nan 8.150 nan 0.000 0.453 112 S N -2.002 113.692 115.700 -0.010 0.000 2.575 112 S HA 0.040 4.510 4.470 0.000 0.000 0.215 112 S C 0.849 175.433 174.600 -0.027 0.000 0.966 112 S CA 0.282 58.481 58.200 -0.002 0.000 0.911 112 S CB -0.151 63.066 63.200 0.028 0.000 0.780 112 S HN 0.643 nan 8.310 nan 0.000 0.514 113 C N 1.183 120.449 119.300 -0.056 0.000 3.000 113 C HA 0.561 5.021 4.460 0.000 0.000 0.286 113 C C 1.796 176.725 174.990 -0.102 0.000 1.343 113 C CA -0.203 58.774 59.018 -0.069 0.000 1.742 113 C CB -0.843 26.854 27.740 -0.072 0.000 2.200 113 C HN 0.691 nan 8.230 nan 0.000 0.621 114 G N 0.707 109.436 108.800 -0.118 0.000 2.179 114 G HA2 0.056 4.016 3.960 0.000 0.000 0.220 114 G HA3 0.056 4.016 3.960 0.000 0.000 0.220 114 G C -0.006 174.737 174.900 -0.263 0.000 0.990 114 G CA 0.192 45.210 45.100 -0.138 0.000 0.646 114 G HN 0.873 nan 8.290 nan 0.000 0.517 115 A N -0.232 122.367 122.820 -0.368 0.000 2.311 115 A HA 0.853 5.173 4.320 0.000 0.000 0.334 115 A C -0.007 177.412 177.584 -0.274 0.000 1.139 115 A CA -0.497 51.148 52.037 -0.653 0.000 0.830 115 A CB 1.125 19.564 19.000 -0.935 0.000 1.234 115 A HN 0.246 nan 8.150 nan 0.000 0.483 116 K N 0.652 121.000 120.400 -0.086 0.000 2.323 116 K HA 0.585 4.905 4.320 0.000 0.000 0.259 116 K C -1.612 175.099 176.600 0.185 0.000 0.947 116 K CA -0.477 55.854 56.287 0.074 0.000 0.819 116 K CB 2.076 34.674 32.500 0.163 0.000 1.109 116 K HN 0.379 nan 8.250 nan 0.000 0.429 117 V N 2.174 122.121 119.914 0.055 0.000 2.443 117 V HA 0.394 4.514 4.120 0.000 0.000 0.293 117 V C -0.533 175.522 176.094 -0.064 0.000 1.021 117 V CA -0.952 61.364 62.300 0.027 0.000 0.848 117 V CB 1.524 33.282 31.823 -0.108 0.000 0.998 117 V HN 0.864 nan 8.190 nan 0.000 0.424 118 A N 4.640 127.490 122.820 0.049 0.000 2.582 118 A HA 0.550 4.870 4.320 0.000 0.000 0.336 118 A C 0.000 177.491 177.584 -0.156 0.000 1.445 118 A CA -0.467 51.523 52.037 -0.079 0.000 0.997 118 A CB 0.088 19.096 19.000 0.013 0.000 1.148 118 A HN 0.791 nan 8.150 nan 0.000 0.514 119 K N 1.684 121.853 120.400 -0.385 0.000 2.276 119 K HA 0.273 4.593 4.320 0.000 0.000 0.283 119 K C -0.574 175.955 176.600 -0.119 0.000 1.044 119 K CA -0.274 55.805 56.287 -0.346 0.000 0.944 119 K CB 0.256 32.317 32.500 -0.731 0.000 1.012 119 K HN 0.774 nan 8.250 nan 0.000 0.472 120 H N 2.020 121.032 119.070 -0.097 0.000 2.504 120 H HA 0.513 5.069 4.556 0.000 0.000 0.322 120 H C -0.656 174.706 175.328 0.057 0.000 1.055 120 H CA -0.315 55.724 56.048 -0.016 0.000 1.231 120 H CB 1.370 31.117 29.762 -0.025 0.000 1.417 120 H HN 0.724 nan 8.280 nan 0.000 0.472 121 G N 4.054 112.762 108.800 -0.153 0.000 2.563 121 G HA2 0.244 4.204 3.960 0.000 0.000 0.302 121 G HA3 0.244 4.204 3.960 0.000 0.000 0.302 121 G C -1.104 173.681 174.900 -0.191 0.000 1.301 121 G CA -0.988 44.051 45.100 -0.102 0.000 0.965 121 G HN 0.749 nan 8.290 nan 0.000 0.480 133 C N -0.372 118.983 119.300 0.092 0.000 2.432 133 C HA 0.140 4.600 4.460 0.000 0.000 0.282 133 C C 1.868 176.836 174.990 -0.037 0.000 1.388 133 C CA 1.310 60.341 59.018 0.022 0.000 1.777 133 C CB -1.703 26.072 27.740 0.058 0.000 1.882 133 C HN 0.805 nan 8.230 nan 0.000 0.520 134 D N 1.534 121.928 120.400 -0.011 0.000 2.117 134 D HA -0.020 4.620 4.640 0.000 0.000 0.198 134 D C 2.221 178.483 176.300 -0.064 0.000 0.982 134 D CA 1.051 55.027 54.000 -0.040 0.000 0.828 134 D CB -0.335 40.449 40.800 -0.026 0.000 0.967 134 D HN 0.507 nan 8.370 nan 0.000 0.464 135 L N 0.274 121.483 121.223 -0.023 0.000 2.027 135 L HA -0.119 4.221 4.340 0.000 0.000 0.206 135 L C 2.545 179.430 176.870 0.025 0.000 1.074 135 L CA 0.648 55.486 54.840 -0.003 0.000 0.745 135 L CB -0.389 41.748 42.059 0.132 0.000 0.898 135 L HN 0.047 nan 8.230 nan 0.000 0.433 136 L N -0.341 120.880 121.223 -0.003 0.000 2.043 136 L HA -0.310 4.030 4.340 0.000 0.000 0.212 136 L C 3.259 180.102 176.870 -0.044 0.000 1.075 136 L CA 1.983 56.791 54.840 -0.052 0.000 0.752 136 L CB -1.348 40.589 42.059 -0.204 0.000 0.891 136 L HN 0.417 nan 8.230 nan 0.000 0.432 137 Q N 0.182 119.928 119.800 -0.090 0.000 2.084 137 Q HA -0.136 4.204 4.340 0.000 0.000 0.202 137 Q C 2.402 178.332 176.000 -0.117 0.000 0.978 137 Q CA 1.846 57.589 55.803 -0.101 0.000 0.844 137 Q CB -1.111 27.559 28.738 -0.113 0.000 0.898 137 Q HN 0.615 nan 8.270 nan 0.000 0.426 138 A N -0.852 121.851 122.820 -0.194 0.000 2.070 138 A HA 0.132 4.452 4.320 0.000 0.000 0.220 138 A C 1.683 179.039 177.584 -0.379 0.000 1.159 138 A CA 1.360 53.202 52.037 -0.325 0.000 0.656 138 A CB -0.329 18.380 19.000 -0.485 0.000 0.800 138 A HN 0.604 nan 8.150 nan 0.000 0.453 139 F N -1.101 118.808 119.950 -0.069 0.000 2.727 139 F HA 0.373 4.900 4.527 0.000 0.000 0.302 139 F C 1.742 177.487 175.800 -0.091 0.000 1.097 139 F CA 0.107 58.059 58.000 -0.080 0.000 1.330 139 F CB 0.064 38.980 39.000 -0.140 0.000 1.084 139 F HN 0.326 nan 8.300 nan 0.000 0.578 140 G N 1.202 110.032 108.800 0.049 0.000 2.137 140 G HA2 -0.287 3.673 3.960 0.000 0.000 0.237 140 G HA3 -0.287 3.673 3.960 0.000 0.000 0.237 140 G C 0.132 175.031 174.900 -0.002 0.000 1.002 140 G CA -0.237 44.870 45.100 0.012 0.000 0.702 140 G HN 0.288 nan 8.290 nan 0.000 0.515 141 I N 1.057 121.621 120.570 -0.010 0.000 2.331 141 I HA 0.560 4.730 4.170 0.000 0.000 0.292 141 I C 1.255 177.346 176.117 -0.043 0.000 0.998 141 I CA -0.522 60.761 61.300 -0.028 0.000 1.267 141 I CB 1.010 38.974 38.000 -0.060 0.000 1.386 141 I HN 0.358 nan 8.210 nan 0.000 0.476 142 R N 6.378 126.866 120.500 -0.019 0.000 2.449 142 R HA 0.217 4.557 4.340 0.000 0.000 0.296 142 R C 0.499 176.781 176.300 -0.030 0.000 1.047 142 R CA 0.152 56.236 56.100 -0.025 0.000 1.018 142 R CB -0.333 29.969 30.300 0.004 0.000 0.962 142 R HN 0.777 nan 8.270 nan 0.000 0.428 143 L N 1.118 122.279 121.223 -0.103 0.000 2.044 143 L HA -0.048 4.292 4.340 0.000 0.000 0.205 143 L C 1.163 178.024 176.870 -0.015 0.000 1.075 143 L CA 1.286 56.023 54.840 -0.171 0.000 0.747 143 L CB 0.006 41.750 42.059 -0.525 0.000 0.903 143 L HN 0.946 nan 8.230 nan 0.000 0.435 144 D N -0.218 120.181 120.400 -0.003 0.000 3.060 144 D HA 0.016 4.656 4.640 0.000 0.000 0.245 144 D C 0.416 176.767 176.300 0.085 0.000 1.274 144 D CA -0.132 53.914 54.000 0.078 0.000 0.864 144 D CB -0.049 40.781 40.800 0.051 0.000 1.073 144 D HN 0.180 nan 8.370 nan 0.000 0.473 145 M N 1.570 121.242 119.600 0.120 0.000 2.249 145 M HA 0.022 4.502 4.480 0.000 0.000 0.340 145 M C 0.545 176.936 176.300 0.151 0.000 1.166 145 M CA -0.184 55.191 55.300 0.124 0.000 1.115 145 M CB 0.777 33.468 32.600 0.152 0.000 1.606 145 M HN 0.178 nan 8.290 nan 0.000 0.448 146 S N 3.822 119.590 115.700 0.114 0.000 2.576 146 S HA 0.241 4.711 4.470 0.000 0.000 0.272 146 S C 1.016 175.730 174.600 0.190 0.000 1.352 146 S CA -0.240 58.025 58.200 0.109 0.000 1.021 146 S CB 0.984 64.221 63.200 0.062 0.000 0.887 146 S HN 0.828 nan 8.310 nan 0.000 0.542 147 A N 0.967 123.911 122.820 0.207 0.000 1.902 147 A HA -0.095 4.225 4.320 0.000 0.000 0.217 147 A C 2.127 179.733 177.584 0.037 0.000 1.181 147 A CA 1.909 54.124 52.037 0.297 0.000 0.623 147 A CB -1.238 17.914 19.000 0.254 0.000 0.818 147 A HN 0.963 nan 8.150 nan 0.000 0.443 148 E N 0.565 120.756 120.200 -0.015 0.000 2.072 148 E HA -0.164 4.186 4.350 0.000 0.000 0.191 148 E C 1.312 177.908 176.600 -0.007 0.000 0.985 148 E CA 1.651 58.010 56.400 -0.069 0.000 0.801 148 E CB -0.335 29.337 29.700 -0.046 0.000 0.750 148 E HN 0.525 nan 8.360 nan 0.000 0.452 149 D N -0.714 119.717 120.400 0.052 0.000 2.144 149 D HA -0.055 4.585 4.640 0.000 0.000 0.200 149 D C 1.921 178.292 176.300 0.118 0.000 0.978 149 D CA 1.082 55.126 54.000 0.073 0.000 0.833 149 D CB -0.282 40.565 40.800 0.078 0.000 0.961 149 D HN 0.082 nan 8.370 nan 0.000 0.470 150 S N 0.099 115.917 115.700 0.196 0.000 2.368 150 S HA -0.146 4.324 4.470 0.000 0.000 0.224 150 S C 1.872 176.628 174.600 0.259 0.000 1.029 150 S CA 0.845 59.207 58.200 0.271 0.000 0.988 150 S CB 0.086 63.539 63.200 0.422 0.000 0.838 150 S HN 0.099 nan 8.310 nan 0.000 0.462 151 R N 1.968 122.581 120.500 0.188 0.000 2.081 151 R HA -0.065 4.275 4.340 0.000 0.000 0.235 151 R C 2.171 178.503 176.300 0.053 0.000 1.131 151 R CA 1.763 57.895 56.100 0.054 0.000 0.960 151 R CB -0.930 29.184 30.300 -0.310 0.000 0.856 151 R HN 0.247 nan 8.270 nan 0.000 0.436 152 Q N -0.231 119.592 119.800 0.038 0.000 2.170 152 Q HA 0.068 4.408 4.340 0.000 0.000 0.203 152 Q C 1.793 177.829 176.000 0.059 0.000 0.976 152 Q CA 1.990 57.817 55.803 0.040 0.000 0.858 152 Q CB -0.373 28.383 28.738 0.029 0.000 0.907 152 Q HN 0.446 nan 8.270 nan 0.000 0.433 153 A N -0.316 122.553 122.820 0.082 0.000 1.929 153 A HA -0.070 4.250 4.320 0.000 0.000 0.216 153 A C 1.929 179.556 177.584 0.072 0.000 1.176 153 A CA 1.147 53.234 52.037 0.083 0.000 0.628 153 A CB -0.635 18.433 19.000 0.114 0.000 0.816 153 A HN 0.442 nan 8.150 nan 0.000 0.444 154 L N -0.010 121.265 121.223 0.088 0.000 2.093 154 L HA -0.138 4.202 4.340 0.000 0.000 0.208 154 L C 1.573 178.480 176.870 0.062 0.000 1.085 154 L CA 2.261 57.144 54.840 0.072 0.000 0.755 154 L CB -0.502 41.611 42.059 0.091 0.000 0.904 154 L HN 0.306 nan 8.230 nan 0.000 0.435 155 D N -0.313 120.140 120.400 0.089 0.000 2.084 155 D HA -0.154 4.487 4.640 0.000 0.000 0.196 155 D C 1.769 178.063 176.300 -0.010 0.000 0.985 155 D CA 1.588 55.623 54.000 0.058 0.000 0.826 155 D CB -0.191 40.663 40.800 0.089 0.000 0.978 155 D HN 0.384 nan 8.370 nan 0.000 0.456 156 D N -0.137 120.271 120.400 0.013 0.000 2.137 156 D HA -0.002 4.638 4.640 0.000 0.000 0.202 156 D C 2.000 178.301 176.300 0.001 0.000 0.970 156 D CA 0.522 54.525 54.000 0.005 0.000 0.837 156 D CB 0.034 40.845 40.800 0.018 0.000 0.981 156 D HN 0.237 nan 8.370 nan 0.000 0.475 157 L N -0.094 121.138 121.223 0.015 0.000 2.616 157 L HA 0.159 4.499 4.340 0.000 0.000 0.229 157 L C 0.044 176.917 176.870 0.005 0.000 1.110 157 L CA -0.042 54.812 54.840 0.023 0.000 0.884 157 L CB 0.001 42.096 42.059 0.060 0.000 1.115 157 L HN -0.129 nan 8.230 nan 0.000 0.481 158 N N -0.471 118.216 118.700 -0.022 0.000 2.878 158 N HA -0.160 4.580 4.740 0.000 0.000 0.247 158 N C -0.414 175.069 175.510 -0.046 0.000 1.021 158 N CA 0.981 54.002 53.050 -0.048 0.000 0.873 158 N CB -1.094 37.355 38.487 -0.063 0.000 1.128 158 N HN 0.262 nan 8.380 nan 0.000 0.571 159 V N -0.552 119.341 119.914 -0.034 0.000 3.077 159 V HA 0.793 4.913 4.120 0.000 0.000 0.299 159 V C -1.091 174.985 176.094 -0.031 0.000 1.276 159 V CA -0.058 62.180 62.300 -0.104 0.000 0.993 159 V CB 2.196 33.895 31.823 -0.207 0.000 1.076 159 V HN 0.602 nan 8.190 nan 0.000 0.434 160 C N 3.452 122.685 119.300 -0.110 0.000 3.311 160 C HA 0.857 5.317 4.460 0.000 0.000 0.325 160 C C -1.753 173.176 174.990 -0.102 0.000 1.352 160 C CA -0.909 58.145 59.018 0.059 0.000 1.308 160 C CB 1.134 28.928 27.740 0.091 0.000 1.619 160 C HN 0.781 nan 8.230 nan 0.000 0.469 161 F N 1.377 121.345 119.950 0.029 0.000 2.529 161 F HA 0.759 5.286 4.527 0.000 0.000 0.320 161 F C -0.154 175.716 175.800 0.117 0.000 1.118 161 F CA -0.909 57.123 58.000 0.053 0.000 0.915 161 F CB 1.774 40.816 39.000 0.070 0.000 1.161 161 F HN 0.530 nan 8.300 nan 0.000 0.445 162 L N 4.181 125.547 121.223 0.238 0.000 2.298 162 L HA 0.388 4.728 4.340 0.000 0.000 0.284 162 L C -0.842 176.298 176.870 0.450 0.000 1.013 162 L CA -0.757 54.252 54.840 0.280 0.000 0.824 162 L CB 1.273 43.270 42.059 -0.104 0.000 1.221 162 L HN 0.434 nan 8.230 nan 0.000 0.418 163 F N 2.823 122.979 119.950 0.344 0.000 2.444 163 F HA 0.346 4.873 4.527 0.000 0.000 0.360 163 F C 1.258 177.255 175.800 0.327 0.000 1.106 163 F CA -0.444 57.701 58.000 0.242 0.000 1.170 163 F CB 1.275 40.382 39.000 0.179 0.000 1.113 163 F HN 0.655 nan 8.300 nan 0.000 0.521 164 A N 7.532 130.275 122.820 -0.128 0.000 1.884 164 A HA -0.174 4.146 4.320 0.000 0.000 0.219 164 A C -0.525 177.040 177.584 -0.031 0.000 1.197 164 A CA 1.983 54.045 52.037 0.042 0.000 0.637 164 A CB -2.027 16.798 19.000 -0.292 0.000 0.827 164 A HN 0.679 nan 8.150 nan 0.000 0.450 165 P HA -0.178 nan 4.420 nan 0.000 0.221 165 P C 1.570 178.837 177.300 -0.055 0.000 1.145 165 P CA 1.577 64.506 63.100 -0.285 0.000 0.795 165 P CB -0.058 31.356 31.700 -0.477 0.000 0.775 166 Q N -1.782 118.025 119.800 0.011 0.000 2.137 166 Q HA -0.151 4.189 4.340 0.000 0.000 0.198 166 Q C 1.313 177.196 176.000 -0.195 0.000 0.960 166 Q CA 1.340 57.132 55.803 -0.018 0.000 0.847 166 Q CB -0.235 28.521 28.738 0.031 0.000 0.915 166 Q HN 0.253 nan 8.270 nan 0.000 0.448 167 Y N -1.186 119.133 120.300 0.032 0.000 2.441 167 Y HA 0.100 4.651 4.550 0.000 0.000 0.288 167 Y C 0.393 176.172 175.900 -0.201 0.000 1.118 167 Y CA 0.388 58.429 58.100 -0.098 0.000 1.215 167 Y CB 0.508 38.853 38.460 -0.190 0.000 1.118 167 Y HN 0.129 nan 8.280 nan 0.000 0.547 168 H N 0.093 119.332 119.070 0.282 0.000 2.565 168 H HA 0.147 4.703 4.556 0.000 0.000 0.231 168 H C 1.320 176.775 175.328 0.211 0.000 1.692 168 H CA 0.163 56.378 56.048 0.278 0.000 1.269 168 H CB 0.257 30.287 29.762 0.446 0.000 1.615 168 H HN 0.225 nan 8.280 nan 0.000 0.554 169 T N -2.248 112.419 114.554 0.188 0.000 2.833 169 T HA -0.133 4.217 4.350 0.000 0.000 0.269 169 T C 2.385 177.154 174.700 0.116 0.000 1.054 169 T CA 1.005 63.175 62.100 0.117 0.000 1.135 169 T CB -0.250 68.656 68.868 0.064 0.000 0.869 169 T HN 0.575 nan 8.240 nan 0.000 0.466 170 G N -0.387 108.517 108.800 0.173 0.000 2.625 170 G HA2 0.023 3.983 3.960 0.000 0.000 0.214 170 G HA3 0.023 3.983 3.960 0.000 0.000 0.214 170 G C 0.966 175.960 174.900 0.157 0.000 1.132 170 G CA -0.212 45.004 45.100 0.193 0.000 0.782 170 G HN 0.450 nan 8.290 nan 0.000 0.538 171 F N 1.253 121.247 119.950 0.074 0.000 2.451 171 F HA 0.068 4.595 4.527 0.000 0.000 0.299 171 F C 2.515 178.259 175.800 -0.094 0.000 1.101 171 F CA 0.548 58.550 58.000 0.005 0.000 1.436 171 F CB 0.269 39.273 39.000 0.007 0.000 1.074 171 F HN -0.005 nan 8.300 nan 0.000 0.553 172 R N -0.638 119.895 120.500 0.054 0.000 2.115 172 R HA -0.127 4.213 4.340 0.000 0.000 0.230 172 R C 1.886 178.119 176.300 -0.112 0.000 1.111 172 R CA 0.979 57.034 56.100 -0.075 0.000 0.976 172 R CB -1.251 28.942 30.300 -0.178 0.000 0.870 172 R HN 0.407 nan 8.270 nan 0.000 0.445 173 H N -0.275 118.803 119.070 0.014 0.000 2.543 173 H HA 0.048 4.604 4.556 0.000 0.000 0.286 173 H C 1.312 176.608 175.328 -0.054 0.000 1.037 173 H CA 1.250 57.289 56.048 -0.016 0.000 1.250 173 H CB 0.251 30.005 29.762 -0.014 0.000 1.373 173 H HN 0.217 nan 8.280 nan 0.000 0.580 174 A N -0.126 122.686 122.820 -0.014 0.000 2.358 174 A HA 0.275 4.595 4.320 0.000 0.000 0.223 174 A C 2.673 180.190 177.584 -0.112 0.000 1.218 174 A CA 0.730 52.681 52.037 -0.145 0.000 0.942 174 A CB -0.458 18.222 19.000 -0.533 0.000 1.005 174 A HN 0.264 nan 8.150 nan 0.000 0.514 175 M N 0.509 120.087 119.600 -0.037 0.000 2.073 175 M HA -0.063 4.417 4.480 0.000 0.000 0.258 175 M C 0.333 176.618 176.300 -0.025 0.000 1.070 175 M CA 2.848 58.132 55.300 -0.027 0.000 1.103 175 M CB -2.838 29.752 32.600 -0.018 0.000 1.321 175 M HN 0.332 nan 8.290 nan 0.000 0.405 176 P HA -0.124 nan 4.420 nan 0.000 0.213 176 P C 1.862 179.161 177.300 -0.002 0.000 1.170 176 P CA 2.038 65.135 63.100 -0.005 0.000 0.902 176 P CB -0.333 31.369 31.700 0.003 0.000 0.789 177 V N -0.020 119.894 119.914 0.001 0.000 2.282 177 V HA -0.293 3.827 4.120 0.000 0.000 0.249 177 V C 2.543 178.646 176.094 0.016 0.000 1.057 177 V CA 1.899 64.206 62.300 0.012 0.000 1.032 177 V CB -0.985 30.852 31.823 0.023 0.000 0.645 177 V HN 0.094 nan 8.190 nan 0.000 0.447 178 R N -0.398 120.104 120.500 0.002 0.000 2.083 178 R HA -0.213 4.127 4.340 0.000 0.000 0.237 178 R C 2.385 178.692 176.300 0.011 0.000 1.137 178 R CA 1.890 58.001 56.100 0.018 0.000 0.951 178 R CB -0.413 29.886 30.300 -0.003 0.000 0.851 178 R HN 0.644 nan 8.270 nan 0.000 0.434 179 Q N 0.381 120.180 119.800 -0.002 0.000 2.079 179 Q HA -0.175 4.165 4.340 0.000 0.000 0.200 179 Q C 2.158 178.158 176.000 -0.000 0.000 0.974 179 Q CA 1.343 57.143 55.803 -0.004 0.000 0.840 179 Q CB -0.023 28.710 28.738 -0.009 0.000 0.898 179 Q HN 0.481 nan 8.270 nan 0.000 0.430 180 Q N -0.013 119.789 119.800 0.004 0.000 2.167 180 Q HA -0.119 4.221 4.340 0.000 0.000 0.202 180 Q C 1.837 177.842 176.000 0.008 0.000 0.970 180 Q CA 0.718 56.524 55.803 0.005 0.000 0.855 180 Q CB 0.039 28.781 28.738 0.007 0.000 0.911 180 Q HN 0.222 nan 8.270 nan 0.000 0.438 181 L N 0.858 122.090 121.223 0.015 0.000 2.217 181 L HA -0.056 4.284 4.340 0.000 0.000 0.211 181 L C 0.845 177.721 176.870 0.010 0.000 1.107 181 L CA 1.018 55.869 54.840 0.018 0.000 0.783 181 L CB -0.485 41.595 42.059 0.035 0.000 0.919 181 L HN 0.111 nan 8.230 nan 0.000 0.442 182 K N 0.330 120.733 120.400 0.005 0.000 3.078 182 K HA -0.230 4.090 4.320 0.000 0.000 0.261 182 K C -0.127 176.465 176.600 -0.012 0.000 0.947 182 K CA 1.005 57.289 56.287 -0.006 0.000 0.702 182 K CB -1.449 31.046 32.500 -0.008 0.000 1.318 182 K HN 0.344 nan 8.250 nan 0.000 0.473 183 T N -0.194 114.356 114.554 -0.007 0.000 2.883 183 T HA 0.568 4.918 4.350 0.000 0.000 0.301 183 T C -1.351 173.336 174.700 -0.020 0.000 1.158 183 T CA -1.008 61.081 62.100 -0.018 0.000 1.007 183 T CB 0.731 69.600 68.868 0.001 0.000 1.186 183 T HN 0.191 nan 8.240 nan 0.000 0.499 184 R N 2.646 123.106 120.500 -0.066 0.000 2.442 184 R HA 0.470 4.810 4.340 0.000 0.000 0.291 184 R C 0.579 176.906 176.300 0.045 0.000 1.069 184 R CA -0.214 55.838 56.100 -0.079 0.000 1.022 184 R CB 0.288 30.414 30.300 -0.289 0.000 0.976 184 R HN 0.886 nan 8.270 nan 0.000 0.443 185 T N -2.298 112.325 114.554 0.115 0.000 2.831 185 T HA 0.320 4.670 4.350 0.000 0.000 0.287 185 T C 1.296 176.103 174.700 0.180 0.000 1.070 185 T CA -0.924 61.273 62.100 0.160 0.000 1.010 185 T CB 0.995 69.990 68.868 0.212 0.000 1.264 185 T HN 0.495 nan 8.240 nan 0.000 0.532 186 I N -0.347 120.299 120.570 0.127 0.000 2.399 186 I HA -0.073 4.098 4.170 0.000 0.000 0.254 186 I C 1.519 177.642 176.117 0.010 0.000 1.146 186 I CA 1.494 62.808 61.300 0.023 0.000 1.412 186 I CB -0.227 37.727 38.000 -0.077 0.000 1.076 186 I HN 0.635 nan 8.210 nan 0.000 0.432 187 F N 1.224 121.263 119.950 0.149 0.000 2.333 187 F HA -0.174 4.353 4.527 0.000 0.000 0.300 187 F C 2.251 178.154 175.800 0.172 0.000 1.083 187 F CA 1.168 59.276 58.000 0.180 0.000 1.395 187 F CB -0.650 38.492 39.000 0.237 0.000 1.056 187 F HN 0.217 nan 8.300 nan 0.000 0.529 188 N N 0.074 118.959 118.700 0.309 0.000 2.331 188 N HA -0.086 4.654 4.740 0.000 0.000 0.180 188 N C 1.894 177.538 175.510 0.223 0.000 1.019 188 N CA 1.652 54.853 53.050 0.252 0.000 0.881 188 N CB 0.070 38.699 38.487 0.236 0.000 0.972 188 N HN 0.336 nan 8.380 nan 0.000 0.435 189 V N -2.405 117.606 119.914 0.162 0.000 3.660 189 V HA 0.148 4.268 4.120 0.000 0.000 0.276 189 V C 1.820 177.930 176.094 0.026 0.000 1.317 189 V CA 0.310 62.650 62.300 0.066 0.000 1.097 189 V CB -0.148 31.671 31.823 -0.008 0.000 0.863 189 V HN -0.086 nan 8.190 nan 0.000 0.438 190 L N 2.292 123.546 121.223 0.052 0.000 2.179 190 L HA 0.347 4.687 4.340 0.000 0.000 0.208 190 L C 2.687 179.629 176.870 0.120 0.000 1.096 190 L CA 1.973 56.828 54.840 0.025 0.000 0.779 190 L CB -1.449 40.588 42.059 -0.035 0.000 0.922 190 L HN 0.381 nan 8.230 nan 0.000 0.443 191 G N 0.621 109.539 108.800 0.197 0.000 2.529 191 G HA2 -0.248 3.712 3.960 0.000 0.000 0.219 191 G HA3 -0.248 3.712 3.960 0.000 0.000 0.219 191 G C -0.642 174.347 174.900 0.149 0.000 1.177 191 G CA 0.896 46.094 45.100 0.164 0.000 0.773 191 G HN 0.317 nan 8.290 nan 0.000 0.573 192 P HA 0.061 nan 4.420 nan 0.000 0.226 192 P C 1.202 178.540 177.300 0.063 0.000 1.153 192 P CA 0.525 63.676 63.100 0.085 0.000 0.777 192 P CB 0.084 31.804 31.700 0.032 0.000 0.794 193 L N -1.099 120.151 121.223 0.046 0.000 2.640 193 L HA 0.185 4.525 4.340 0.000 0.000 0.230 193 L C 1.334 178.241 176.870 0.062 0.000 1.123 193 L CA 0.617 55.478 54.840 0.034 0.000 0.900 193 L CB -0.544 41.501 42.059 -0.023 0.000 1.146 193 L HN 0.021 nan 8.230 nan 0.000 0.484 194 I N -3.926 116.674 120.570 0.049 0.000 3.424 194 I HA 0.295 4.465 4.170 0.000 0.000 0.339 194 I C 0.271 176.324 176.117 -0.107 0.000 1.549 194 I CA -0.510 60.806 61.300 0.026 0.000 1.049 194 I CB -0.295 37.708 38.000 0.006 0.000 1.439 194 I HN 0.069 nan 8.210 nan 0.000 0.500 195 N N 4.199 122.776 118.700 -0.205 0.000 2.440 195 N HA 0.097 4.837 4.740 0.000 0.000 0.265 195 N C -1.076 174.241 175.510 -0.322 0.000 1.239 195 N CA -0.959 51.815 53.050 -0.461 0.000 0.909 195 N CB 0.938 39.321 38.487 -0.174 0.000 1.066 195 N HN 0.202 nan 8.380 nan 0.000 0.474 196 P HA -0.133 nan 4.420 nan 0.000 0.228 196 P C 0.285 177.433 177.300 -0.252 0.000 1.151 196 P CA 0.838 63.736 63.100 -0.338 0.000 0.770 196 P CB 0.156 31.505 31.700 -0.586 0.000 0.786 197 A N -0.069 122.544 122.820 -0.345 0.000 2.218 197 A HA 0.072 4.392 4.320 0.000 0.000 0.209 197 A C 0.927 178.589 177.584 0.130 0.000 1.168 197 A CA -0.191 51.763 52.037 -0.139 0.000 0.804 197 A CB -0.767 18.020 19.000 -0.354 0.000 0.834 197 A HN 0.026 nan 8.150 nan 0.000 0.482 198 R N -0.959 119.531 120.500 -0.017 0.000 3.127 198 R HA -0.118 4.222 4.340 0.000 0.000 0.247 198 R C -2.554 173.625 176.300 -0.202 0.000 0.896 198 R CA 0.502 56.548 56.100 -0.089 0.000 0.624 198 R CB -1.794 28.467 30.300 -0.065 0.000 1.154 198 R HN 0.457 nan 8.270 nan 0.000 0.474 199 P HA 0.034 nan 4.420 nan 0.000 0.271 199 P C -1.854 175.033 177.300 -0.689 0.000 1.216 199 P CA -1.202 61.391 63.100 -0.845 0.000 0.776 199 P CB 0.859 32.198 31.700 -0.602 0.000 0.881 200 P HA 0.033 nan 4.420 nan 0.000 0.236 200 P C -0.003 177.131 177.300 -0.277 0.000 1.177 200 P CA 1.128 63.944 63.100 -0.475 0.000 0.773 200 P CB 0.630 32.112 31.700 -0.363 0.000 0.878 201 K N -0.256 119.987 120.400 -0.261 0.000 2.443 201 K HA 0.790 5.110 4.320 0.000 0.000 0.251 201 K C -1.102 175.499 176.600 0.002 0.000 0.972 201 K CA -0.872 55.346 56.287 -0.114 0.000 0.833 201 K CB 2.860 35.164 32.500 -0.326 0.000 1.317 201 K HN -0.157 nan 8.250 nan 0.000 0.441 202 A N 1.327 124.166 122.820 0.032 0.000 2.583 202 A HA 0.484 4.805 4.320 0.000 0.000 0.298 202 A C -2.255 175.327 177.584 -0.002 0.000 1.055 202 A CA -0.700 51.353 52.037 0.026 0.000 0.714 202 A CB 1.189 20.204 19.000 0.026 0.000 1.277 202 A HN 0.511 nan 8.150 nan 0.000 0.406 203 L N 2.720 123.955 121.223 0.021 0.000 2.276 203 L HA 0.807 5.147 4.340 0.000 0.000 0.286 203 L C -1.210 175.657 176.870 -0.005 0.000 1.024 203 L CA -0.251 54.600 54.840 0.018 0.000 0.826 203 L CB 0.363 42.453 42.059 0.051 0.000 1.211 203 L HN 0.519 nan 8.230 nan 0.000 0.422 204 I N 4.846 125.396 120.570 -0.033 0.000 2.436 204 I HA 0.546 4.716 4.170 0.000 0.000 0.289 204 I C 0.573 176.675 176.117 -0.025 0.000 1.010 204 I CA -0.551 60.726 61.300 -0.037 0.000 1.098 204 I CB 1.932 39.882 38.000 -0.084 0.000 1.266 204 I HN 0.751 nan 8.210 nan 0.000 0.434 205 G N 5.480 114.280 108.800 0.001 0.000 2.367 205 G HA2 0.622 4.582 3.960 0.000 0.000 0.314 205 G HA3 0.622 4.582 3.960 0.000 0.000 0.314 205 G C -0.520 174.394 174.900 0.024 0.000 1.130 205 G CA -0.408 44.704 45.100 0.021 0.000 0.864 205 G HN 0.497 nan 8.290 nan 0.000 0.486 206 V N 0.635 120.564 119.914 0.025 0.000 2.960 206 V HA 0.529 4.649 4.120 0.000 0.000 0.315 206 V C 0.753 176.874 176.094 0.045 0.000 1.087 206 V CA -1.075 61.188 62.300 -0.060 0.000 0.982 206 V CB 1.400 33.085 31.823 -0.231 0.000 1.039 206 V HN 0.839 nan 8.190 nan 0.000 0.437 207 Y N 0.429 120.762 120.300 0.054 0.000 2.583 207 Y HA 0.512 5.062 4.550 0.000 0.000 0.293 207 Y C 0.969 176.774 175.900 -0.158 0.000 1.157 207 Y CA 0.343 58.477 58.100 0.058 0.000 1.315 207 Y CB -0.395 38.086 38.460 0.034 0.000 1.021 207 Y HN 0.706 nan 8.280 nan 0.000 0.536 208 S N 1.230 116.601 115.700 -0.548 0.000 2.541 208 S HA 0.382 4.852 4.470 0.000 0.000 0.280 208 S C -2.166 172.004 174.600 -0.715 0.000 1.112 208 S CA -1.683 56.133 58.200 -0.641 0.000 0.925 208 S CB 1.761 64.788 63.200 -0.287 0.000 1.067 208 S HN -0.051 nan 8.310 nan 0.000 0.479 209 P HA -0.040 nan 4.420 nan 0.000 0.222 209 P C 0.400 177.602 177.300 -0.163 0.000 1.147 209 P CA 0.999 63.954 63.100 -0.242 0.000 0.790 209 P CB 0.079 31.753 31.700 -0.044 0.000 0.780 210 E N -0.664 119.429 120.200 -0.178 0.000 2.502 210 E HA 0.078 4.428 4.350 0.000 0.000 0.194 210 E C 1.813 178.325 176.600 -0.148 0.000 1.062 210 E CA 0.154 56.480 56.400 -0.125 0.000 0.867 210 E CB -0.325 29.322 29.700 -0.089 0.000 0.888 210 E HN 0.287 nan 8.360 nan 0.000 0.510 211 L N -0.214 120.878 121.223 -0.218 0.000 2.513 211 L HA 0.017 4.357 4.340 0.000 0.000 0.222 211 L C 1.888 178.649 176.870 -0.180 0.000 1.096 211 L CA -0.009 54.692 54.840 -0.231 0.000 0.857 211 L CB 0.287 42.113 42.059 -0.388 0.000 1.026 211 L HN 0.065 nan 8.230 nan 0.000 0.469 212 V N 0.314 120.136 119.914 -0.154 0.000 2.252 212 V HA -0.335 3.785 4.120 0.000 0.000 0.249 212 V C 2.361 178.390 176.094 -0.109 0.000 1.056 212 V CA 2.012 64.241 62.300 -0.119 0.000 1.022 212 V CB -0.361 31.406 31.823 -0.093 0.000 0.641 212 V HN 0.330 nan 8.190 nan 0.000 0.445 213 L N 0.627 121.793 121.223 -0.095 0.000 2.005 213 L HA 0.007 4.347 4.340 0.000 0.000 0.207 213 L C -0.113 176.708 176.870 -0.081 0.000 1.072 213 L CA 2.256 57.049 54.840 -0.079 0.000 0.744 213 L CB -1.824 40.199 42.059 -0.061 0.000 0.895 213 L HN 0.241 nan 8.230 nan 0.000 0.433 214 P HA -0.174 nan 4.420 nan 0.000 0.216 214 P C 1.938 179.179 177.300 -0.097 0.000 1.153 214 P CA 1.421 64.471 63.100 -0.083 0.000 0.858 214 P CB -0.067 31.582 31.700 -0.085 0.000 0.789 215 I N -0.551 119.949 120.570 -0.117 0.000 2.252 215 I HA -0.165 4.005 4.170 0.000 0.000 0.245 215 I C 2.220 178.253 176.117 -0.140 0.000 1.102 215 I CA 1.494 62.714 61.300 -0.133 0.000 1.385 215 I CB -1.911 36.001 38.000 -0.147 0.000 1.064 215 I HN -0.091 nan 8.210 nan 0.000 0.414 216 A N 0.267 123.013 122.820 -0.124 0.000 1.933 216 A HA -0.234 4.086 4.320 0.000 0.000 0.218 216 A C 2.250 179.776 177.584 -0.096 0.000 1.175 216 A CA 1.417 53.383 52.037 -0.118 0.000 0.628 216 A CB -0.624 18.320 19.000 -0.093 0.000 0.814 216 A HN 0.507 nan 8.150 nan 0.000 0.444 217 Q N -0.763 118.990 119.800 -0.079 0.000 2.167 217 Q HA -0.055 4.285 4.340 0.000 0.000 0.202 217 Q C 2.374 178.338 176.000 -0.059 0.000 0.970 217 Q CA 1.197 56.965 55.803 -0.058 0.000 0.855 217 Q CB -0.345 28.362 28.738 -0.051 0.000 0.911 217 Q HN 0.701 nan 8.270 nan 0.000 0.438 218 A N 0.821 123.593 122.820 -0.080 0.000 1.898 218 A HA -0.124 4.196 4.320 0.000 0.000 0.216 218 A C 2.030 179.573 177.584 -0.069 0.000 1.181 218 A CA 0.921 52.911 52.037 -0.078 0.000 0.620 218 A CB -0.569 18.370 19.000 -0.102 0.000 0.819 218 A HN 0.278 nan 8.150 nan 0.000 0.442 219 L N -0.556 120.589 121.223 -0.131 0.000 2.131 219 L HA -0.195 4.145 4.340 0.000 0.000 0.210 219 L C 2.591 179.483 176.870 0.037 0.000 1.092 219 L CA 1.853 56.590 54.840 -0.171 0.000 0.759 219 L CB -0.456 41.345 42.059 -0.430 0.000 0.903 219 L HN 0.480 nan 8.230 nan 0.000 0.435 220 K N 0.424 120.822 120.400 -0.004 0.000 2.026 220 K HA -0.149 4.171 4.320 0.000 0.000 0.208 220 K C 2.022 178.641 176.600 0.032 0.000 1.048 220 K CA 1.395 57.696 56.287 0.022 0.000 0.929 220 K CB 0.005 32.502 32.500 -0.005 0.000 0.713 220 K HN 0.063 nan 8.250 nan 0.000 0.439 221 V N 1.741 121.664 119.914 0.015 0.000 2.407 221 V HA -0.222 3.898 4.120 0.000 0.000 0.248 221 V C 2.142 178.256 176.094 0.034 0.000 1.055 221 V CA 1.480 63.788 62.300 0.012 0.000 1.049 221 V CB -0.322 31.498 31.823 -0.005 0.000 0.662 221 V HN 0.338 nan 8.190 nan 0.000 0.455 222 L N 0.213 121.482 121.223 0.076 0.000 2.552 222 L HA 0.197 4.537 4.340 0.000 0.000 0.227 222 L C 1.712 178.629 176.870 0.079 0.000 1.146 222 L CA 0.924 55.830 54.840 0.111 0.000 0.858 222 L CB -0.517 41.683 42.059 0.235 0.000 0.969 222 L HN 0.568 nan 8.230 nan 0.000 0.451 223 G N -1.412 107.440 108.800 0.088 0.000 2.132 223 G HA2 -0.301 3.659 3.960 0.000 0.000 0.228 223 G HA3 -0.301 3.659 3.960 0.000 0.000 0.228 223 G C -0.078 174.814 174.900 -0.014 0.000 1.000 223 G CA -0.553 44.556 45.100 0.016 0.000 0.693 223 G HN 0.171 nan 8.290 nan 0.000 0.515 224 Y N 0.660 120.916 120.300 -0.073 0.000 2.497 224 Y HA 0.315 4.865 4.550 0.000 0.000 0.334 224 Y C 1.990 177.836 175.900 -0.090 0.000 1.199 224 Y CA 0.591 58.634 58.100 -0.095 0.000 1.425 224 Y CB 0.685 39.087 38.460 -0.097 0.000 1.291 224 Y HN 0.115 nan 8.280 nan 0.000 0.562 225 K N 1.479 121.877 120.400 -0.004 0.000 2.044 225 K HA -0.007 4.313 4.320 0.000 0.000 0.204 225 K C -0.338 176.252 176.600 -0.017 0.000 1.049 225 K CA 1.082 57.349 56.287 -0.033 0.000 0.945 225 K CB -0.011 32.437 32.500 -0.086 0.000 0.724 225 K HN 0.630 nan 8.250 nan 0.000 0.440 226 N N -0.827 117.859 118.700 -0.024 0.000 2.260 226 N HA 0.496 5.236 4.740 0.000 0.000 0.293 226 N C -1.776 173.729 175.510 -0.008 0.000 1.058 226 N CA -0.439 52.594 53.050 -0.028 0.000 0.824 226 N CB 2.462 40.902 38.487 -0.080 0.000 1.551 226 N HN 0.157 nan 8.380 nan 0.000 0.475 227 A N 0.672 123.486 122.820 -0.009 0.000 2.608 227 A HA 0.914 5.234 4.320 0.000 0.000 0.292 227 A C -1.786 175.780 177.584 -0.030 0.000 1.066 227 A CA -0.642 51.373 52.037 -0.036 0.000 0.676 227 A CB 1.162 20.092 19.000 -0.117 0.000 1.277 227 A HN 0.738 nan 8.150 nan 0.000 0.413 228 A N 0.463 123.262 122.820 -0.036 0.000 2.408 228 A HA 0.683 5.003 4.320 0.000 0.000 0.295 228 A C -1.157 176.390 177.584 -0.062 0.000 1.040 228 A CA -0.418 51.600 52.037 -0.033 0.000 0.707 228 A CB 1.304 20.315 19.000 0.019 0.000 1.235 228 A HN 1.569 nan 8.150 nan 0.000 0.418 229 V N 2.962 122.822 119.914 -0.089 0.000 2.435 229 V HA 0.680 4.800 4.120 0.000 0.000 0.290 229 V C 0.152 176.199 176.094 -0.078 0.000 1.030 229 V CA -0.343 61.904 62.300 -0.090 0.000 0.881 229 V CB 1.200 32.956 31.823 -0.111 0.000 0.983 229 V HN 1.221 nan 8.190 nan 0.000 0.445 230 V N 1.890 121.779 119.914 -0.042 0.000 3.078 230 V HA 0.854 4.974 4.120 0.000 0.000 0.311 230 V C -1.161 174.964 176.094 0.053 0.000 1.138 230 V CA -0.756 61.534 62.300 -0.017 0.000 1.007 230 V CB 2.130 33.946 31.823 -0.012 0.000 1.045 230 V HN 1.014 nan 8.190 nan 0.000 0.432 231 H N 0.745 119.787 119.070 -0.047 0.000 3.042 231 H HA 0.763 5.319 4.556 0.000 0.000 0.345 231 H C -0.456 174.868 175.328 -0.008 0.000 1.052 231 H CA 0.477 56.511 56.048 -0.023 0.000 1.311 231 H CB 1.878 31.616 29.762 -0.041 0.000 1.810 231 H HN 1.347 nan 8.280 nan 0.000 0.505 232 G N 1.907 110.355 108.800 -0.588 0.000 2.737 232 G HA2 0.460 4.420 3.960 0.000 0.000 0.290 232 G HA3 0.460 4.420 3.960 0.000 0.000 0.290 232 G C 0.382 175.063 174.900 -0.364 0.000 1.482 232 G CA -0.412 44.464 45.100 -0.373 0.000 1.017 232 G HN 1.256 nan 8.290 nan 0.000 0.529 233 G N 0.357 108.997 108.800 -0.267 0.000 2.421 233 G HA2 0.185 4.145 3.960 0.000 0.000 0.300 233 G HA3 0.185 4.145 3.960 0.000 0.000 0.300 233 G C 1.480 176.447 174.900 0.111 0.000 0.974 233 G CA 1.573 46.645 45.100 -0.047 0.000 1.062 233 G HN 2.527 nan 8.290 nan 0.000 0.514 234 G N -2.185 106.606 108.800 -0.015 0.000 2.217 234 G HA2 -0.167 3.793 3.960 0.000 0.000 0.246 234 G HA3 -0.167 3.793 3.960 0.000 0.000 0.246 234 G C 0.340 175.324 174.900 0.141 0.000 0.990 234 G CA 1.092 46.306 45.100 0.190 0.000 0.627 234 G HN 1.115 nan 8.290 nan 0.000 0.522 235 M N 2.202 121.774 119.600 -0.047 0.000 2.367 235 M HA 0.491 4.971 4.480 0.000 0.000 0.339 235 M C 0.010 176.317 176.300 0.011 0.000 1.177 235 M CA -1.032 54.279 55.300 0.018 0.000 1.068 235 M CB 1.259 33.883 32.600 0.040 0.000 1.602 235 M HN 0.222 nan 8.290 nan 0.000 0.457 236 D N 2.844 123.304 120.400 0.100 0.000 2.994 236 D HA 0.129 4.769 4.640 0.000 0.000 0.240 236 D C -0.588 175.746 176.300 0.056 0.000 1.195 236 D CA -0.076 53.994 54.000 0.117 0.000 0.957 236 D CB -0.511 40.370 40.800 0.133 0.000 1.105 236 D HN 0.709 nan 8.370 nan 0.000 0.477 237 E N -2.120 118.092 120.200 0.021 0.000 2.429 237 E HA 0.232 4.582 4.350 0.000 0.000 0.277 237 E C -1.530 175.064 176.600 -0.011 0.000 1.130 237 E CA -1.076 55.330 56.400 0.010 0.000 0.875 237 E CB 0.421 30.130 29.700 0.015 0.000 1.443 237 E HN -0.134 nan 8.360 nan 0.000 0.444 238 V N 1.024 120.930 119.914 -0.012 0.000 2.479 238 V HA 0.431 4.551 4.120 0.000 0.000 0.281 238 V C 0.465 176.539 176.094 -0.034 0.000 1.031 238 V CA 0.565 62.851 62.300 -0.025 0.000 1.038 238 V CB 0.348 32.137 31.823 -0.056 0.000 0.981 238 V HN 0.694 nan 8.190 nan 0.000 0.478 239 A N 5.573 128.378 122.820 -0.025 0.000 2.279 239 A HA 0.734 5.054 4.320 0.000 0.000 0.303 239 A C 0.655 178.250 177.584 0.019 0.000 1.108 239 A CA -0.502 51.548 52.037 0.022 0.000 0.830 239 A CB 0.534 19.498 19.000 -0.060 0.000 1.106 239 A HN 1.013 nan 8.150 nan 0.000 0.493 240 I N -2.187 118.455 120.570 0.120 0.000 4.154 240 I HA 0.248 4.418 4.170 0.000 0.000 0.334 240 I C 0.867 177.089 176.117 0.175 0.000 1.371 240 I CA 0.425 61.804 61.300 0.132 0.000 1.110 240 I CB -0.268 37.854 38.000 0.203 0.000 1.085 240 I HN 0.850 nan 8.210 nan 0.000 0.398 241 H N -0.470 118.633 119.070 0.055 0.000 2.827 241 H HA 0.707 5.263 4.556 0.000 0.000 0.269 241 H C 0.483 175.827 175.328 0.027 0.000 1.031 241 H CA 0.539 56.617 56.048 0.050 0.000 1.202 241 H CB 0.334 30.127 29.762 0.051 0.000 1.511 241 H HN 0.350 nan 8.280 nan 0.000 0.517 242 T N -0.303 113.931 114.554 -0.534 0.000 2.718 242 T HA 0.459 4.809 4.350 0.000 0.000 0.306 242 T C -2.963 171.601 174.700 -0.227 0.000 1.485 242 T CA -2.209 59.649 62.100 -0.404 0.000 0.997 242 T CB 0.647 69.158 68.868 -0.595 0.000 1.504 242 T HN -0.114 nan 8.240 nan 0.000 0.497 243 P HA 0.500 nan 4.420 nan 0.000 0.274 243 P C -0.687 176.575 177.300 -0.063 0.000 1.231 243 P CA -0.132 62.937 63.100 -0.051 0.000 0.790 243 P CB 0.704 32.391 31.700 -0.022 0.000 0.951 244 T N 2.490 117.038 114.554 -0.011 0.000 2.797 244 T HA 0.331 4.681 4.350 0.000 0.000 0.279 244 T C -0.347 174.343 174.700 -0.017 0.000 0.991 244 T CA -0.510 61.577 62.100 -0.022 0.000 0.979 244 T CB 0.708 69.587 68.868 0.018 0.000 0.943 244 T HN 0.212 nan 8.240 nan 0.000 0.444 245 Q N 1.918 121.706 119.800 -0.020 0.000 2.267 245 Q HA 0.595 4.935 4.340 0.000 0.000 0.255 245 Q C -0.603 175.327 176.000 -0.116 0.000 0.923 245 Q CA -0.238 55.540 55.803 -0.042 0.000 0.925 245 Q CB 1.122 29.867 28.738 0.012 0.000 1.195 245 Q HN 0.445 nan 8.270 nan 0.000 0.417 246 V N 0.718 120.474 119.914 -0.264 0.000 2.876 246 V HA 0.922 5.042 4.120 0.000 0.000 0.312 246 V C -0.986 174.846 176.094 -0.436 0.000 1.085 246 V CA -1.090 60.958 62.300 -0.421 0.000 0.945 246 V CB 2.154 33.498 31.823 -0.800 0.000 1.017 246 V HN 0.733 nan 8.190 nan 0.000 0.428 247 A N 2.624 125.268 122.820 -0.294 0.000 2.411 247 A HA 0.721 5.041 4.320 0.000 0.000 0.285 247 A C -0.677 176.836 177.584 -0.117 0.000 1.129 247 A CA -0.464 51.468 52.037 -0.175 0.000 0.736 247 A CB 0.980 19.910 19.000 -0.116 0.000 1.186 247 A HN 0.869 nan 8.150 nan 0.000 0.445 248 E N 2.630 122.813 120.200 -0.029 0.000 2.166 248 E HA 0.537 4.887 4.350 0.000 0.000 0.275 248 E C -1.473 175.153 176.600 0.042 0.000 0.941 248 E CA -0.673 55.757 56.400 0.049 0.000 0.784 248 E CB 1.233 31.058 29.700 0.207 0.000 1.115 248 E HN 0.592 nan 8.360 nan 0.000 0.399 249 L N 4.765 125.995 121.223 0.011 0.000 2.295 249 L HA 0.466 4.806 4.340 0.000 0.000 0.285 249 L C -1.199 175.680 176.870 0.014 0.000 1.035 249 L CA -0.098 54.745 54.840 0.005 0.000 0.806 249 L CB 1.110 43.158 42.059 -0.018 0.000 1.214 249 L HN 0.699 nan 8.230 nan 0.000 0.426 250 N N 4.055 122.763 118.700 0.014 0.000 2.664 250 N HA 0.288 5.028 4.740 0.000 0.000 0.268 250 N C -1.132 174.380 175.510 0.002 0.000 1.222 250 N CA -0.375 52.680 53.050 0.008 0.000 0.805 250 N CB 0.222 38.717 38.487 0.014 0.000 1.399 250 N HN 0.847 nan 8.380 nan 0.000 0.547 251 N N 2.684 121.382 118.700 -0.002 0.000 2.708 251 N HA -0.200 4.540 4.740 0.000 0.000 0.255 251 N C 0.707 176.216 175.510 -0.002 0.000 1.046 251 N CA 0.615 53.662 53.050 -0.005 0.000 0.715 251 N CB -0.775 37.708 38.487 -0.007 0.000 0.895 251 N HN 0.977 nan 8.380 nan 0.000 0.545 252 G N -0.770 108.031 108.800 0.001 0.000 2.212 252 G HA2 -0.343 3.617 3.960 0.000 0.000 0.266 252 G HA3 -0.343 3.617 3.960 0.000 0.000 0.266 252 G C -0.042 174.859 174.900 0.000 0.000 0.978 252 G CA 0.859 45.959 45.100 0.000 0.000 0.632 252 G HN 0.502 nan 8.290 nan 0.000 0.537 253 E N 0.513 120.715 120.200 0.003 0.000 2.179 253 E HA 0.671 5.021 4.350 0.000 0.000 0.275 253 E C 0.467 177.074 176.600 0.011 0.000 0.945 253 E CA -0.770 55.633 56.400 0.005 0.000 0.792 253 E CB 0.953 30.657 29.700 0.006 0.000 1.125 253 E HN 0.683 nan 8.360 nan 0.000 0.397 254 I N 0.058 120.634 120.570 0.011 0.000 2.436 254 I HA 0.614 4.784 4.170 0.000 0.000 0.289 254 I C -0.484 175.654 176.117 0.034 0.000 1.010 254 I CA -0.844 60.466 61.300 0.016 0.000 1.098 254 I CB 1.909 39.907 38.000 -0.004 0.000 1.266 254 I HN 0.383 nan 8.210 nan 0.000 0.434 255 E N 4.512 124.754 120.200 0.071 0.000 2.238 255 E HA 0.561 4.911 4.350 0.000 0.000 0.267 255 E C -1.378 175.308 176.600 0.143 0.000 0.887 255 E CA -0.689 55.782 56.400 0.118 0.000 0.769 255 E CB 2.137 31.933 29.700 0.160 0.000 1.187 255 E HN 0.755 nan 8.360 nan 0.000 0.416 256 S N 2.904 118.679 115.700 0.124 0.000 2.454 256 S HA 0.557 5.027 4.470 0.000 0.000 0.306 256 S C -1.399 173.302 174.600 0.167 0.000 1.100 256 S CA -0.551 57.678 58.200 0.049 0.000 1.087 256 S CB 0.480 63.684 63.200 0.005 0.000 1.019 256 S HN 0.495 nan 8.310 nan 0.000 0.480 257 Y N 0.124 120.421 120.300 -0.004 0.000 2.725 257 Y HA 0.675 5.225 4.550 0.000 0.000 0.333 257 Y C -0.995 174.906 175.900 0.002 0.000 1.242 257 Y CA -1.310 56.787 58.100 -0.005 0.000 1.059 257 Y CB 0.951 39.404 38.460 -0.012 0.000 1.306 257 Y HN 0.507 nan 8.280 nan 0.000 0.454 258 Q N 1.524 121.446 119.800 0.203 0.000 2.365 258 Q HA 0.765 5.105 4.340 0.000 0.000 0.269 258 Q C -2.029 174.069 176.000 0.164 0.000 1.061 258 Q CA -0.809 55.056 55.803 0.103 0.000 0.816 258 Q CB 2.071 30.846 28.738 0.062 0.000 1.325 258 Q HN 0.845 nan 8.270 nan 0.000 0.446 259 L N 1.541 122.840 121.223 0.126 0.000 2.333 259 L HA 0.719 5.059 4.340 0.000 0.000 0.263 259 L C -0.581 176.368 176.870 0.132 0.000 1.014 259 L CA -0.802 54.124 54.840 0.143 0.000 0.820 259 L CB 2.368 44.554 42.059 0.212 0.000 1.352 259 L HN 0.849 nan 8.230 nan 0.000 0.421 260 S N -0.543 115.247 115.700 0.150 0.000 2.618 260 S HA 0.543 5.013 4.470 0.000 0.000 0.277 260 S C -2.558 172.186 174.600 0.239 0.000 1.138 260 S CA -1.257 57.024 58.200 0.136 0.000 0.844 260 S CB 2.125 65.364 63.200 0.065 0.000 1.127 260 S HN 0.301 nan 8.310 nan 0.000 0.474 261 P HA -0.231 nan 4.420 nan 0.000 0.216 261 P C 1.611 179.052 177.300 0.234 0.000 1.154 261 P CA 2.106 65.335 63.100 0.213 0.000 0.865 261 P CB -0.149 31.601 31.700 0.084 0.000 0.789 262 Q N -0.779 119.097 119.800 0.128 0.000 2.234 262 Q HA -0.195 4.145 4.340 0.000 0.000 0.206 262 Q C 1.288 177.333 176.000 0.074 0.000 0.980 262 Q CA 1.630 57.483 55.803 0.084 0.000 0.869 262 Q CB -1.066 27.695 28.738 0.038 0.000 0.912 262 Q HN 0.203 nan 8.270 nan 0.000 0.436 263 D N -0.084 120.350 120.400 0.056 0.000 2.350 263 D HA -0.086 4.554 4.640 0.000 0.000 0.216 263 D C 0.475 176.638 176.300 -0.228 0.000 0.968 263 D CA 0.821 54.754 54.000 -0.113 0.000 0.894 263 D CB 0.024 40.697 40.800 -0.212 0.000 0.909 263 D HN 0.378 nan 8.370 nan 0.000 0.520 264 F N -0.709 119.263 119.950 0.036 0.000 2.678 264 F HA 0.289 4.816 4.527 0.000 0.000 0.305 264 F C 1.722 177.544 175.800 0.036 0.000 1.090 264 F CA -0.046 57.979 58.000 0.041 0.000 1.272 264 F CB 0.577 39.605 39.000 0.047 0.000 1.060 264 F HN -0.082 nan 8.300 nan 0.000 0.576 265 G N 1.460 110.365 108.800 0.175 0.000 2.176 265 G HA2 -0.285 3.675 3.960 0.000 0.000 0.252 265 G HA3 -0.285 3.675 3.960 0.000 0.000 0.252 265 G C -0.175 174.795 174.900 0.116 0.000 1.024 265 G CA 0.020 45.188 45.100 0.114 0.000 0.755 265 G HN 0.300 nan 8.290 nan 0.000 0.507 266 L N -0.288 121.020 121.223 0.142 0.000 2.330 266 L HA 0.642 4.982 4.340 0.000 0.000 0.271 266 L C 0.775 177.673 176.870 0.045 0.000 1.013 266 L CA -1.282 53.621 54.840 0.106 0.000 0.816 266 L CB 1.685 43.818 42.059 0.123 0.000 1.287 266 L HN 0.451 nan 8.230 nan 0.000 0.435 267 Q N 0.579 120.364 119.800 -0.025 0.000 2.221 267 Q HA 0.518 4.858 4.340 0.000 0.000 0.242 267 Q C -0.431 175.399 176.000 -0.283 0.000 0.940 267 Q CA -0.826 54.879 55.803 -0.163 0.000 0.896 267 Q CB 1.610 30.198 28.738 -0.251 0.000 1.226 267 Q HN 0.644 nan 8.270 nan 0.000 0.463 268 S N 0.646 116.180 115.700 -0.277 0.000 2.632 268 S HA 0.515 4.985 4.470 0.000 0.000 0.271 268 S C -1.027 173.325 174.600 -0.413 0.000 1.260 268 S CA -0.467 57.613 58.200 -0.200 0.000 1.010 268 S CB 0.336 63.491 63.200 -0.074 0.000 0.965 268 S HN 0.567 nan 8.310 nan 0.000 0.534 269 Y N -0.327 120.011 120.300 0.063 0.000 2.581 269 Y HA 0.562 5.112 4.550 0.000 0.000 0.345 269 Y C 0.611 176.564 175.900 0.088 0.000 1.036 269 Y CA -0.903 57.233 58.100 0.059 0.000 1.042 269 Y CB 1.862 40.351 38.460 0.049 0.000 1.289 269 Y HN 0.855 nan 8.280 nan 0.000 0.471 270 S N 1.070 116.908 115.700 0.231 0.000 2.573 270 S HA 0.073 4.543 4.470 0.000 0.000 0.277 270 S C 1.144 175.802 174.600 0.098 0.000 1.346 270 S CA -0.485 57.802 58.200 0.145 0.000 1.034 270 S CB 0.291 63.547 63.200 0.094 0.000 0.879 270 S HN 0.652 nan 8.310 nan 0.000 0.528 271 L N 3.083 124.287 121.223 -0.032 0.000 2.265 271 L HA 0.124 4.464 4.340 0.000 0.000 0.215 271 L C 1.631 178.447 176.870 -0.090 0.000 1.117 271 L CA 1.437 56.144 54.840 -0.222 0.000 0.782 271 L CB -1.291 40.456 42.059 -0.519 0.000 0.914 271 L HN 0.492 nan 8.230 nan 0.000 0.441 272 N N 1.132 119.813 118.700 -0.031 0.000 2.364 272 N HA -0.068 4.672 4.740 0.000 0.000 0.183 272 N C 1.886 177.406 175.510 0.018 0.000 1.022 272 N CA 1.295 54.341 53.050 -0.007 0.000 0.883 272 N CB -0.355 38.137 38.487 0.009 0.000 0.965 272 N HN 0.609 nan 8.380 nan 0.000 0.438 273 A N -0.036 122.805 122.820 0.036 0.000 2.125 273 A HA -0.016 4.304 4.320 0.000 0.000 0.219 273 A C 1.611 179.255 177.584 0.099 0.000 1.156 273 A CA 0.832 52.894 52.037 0.041 0.000 0.671 273 A CB -0.302 18.709 19.000 0.019 0.000 0.794 273 A HN 0.281 nan 8.150 nan 0.000 0.459 274 L N -0.059 121.195 121.223 0.051 0.000 2.769 274 L HA 0.115 4.455 4.340 0.000 0.000 0.240 274 L C -0.110 176.745 176.870 -0.025 0.000 1.163 274 L CA -0.514 54.333 54.840 0.011 0.000 0.962 274 L CB -0.015 42.028 42.059 -0.027 0.000 1.258 274 L HN 0.261 nan 8.230 nan 0.000 0.513 275 Q N 1.495 121.298 119.800 0.006 0.000 2.337 275 Q HA 0.231 4.571 4.340 0.000 0.000 0.270 275 Q C 0.526 176.520 176.000 -0.010 0.000 1.002 275 Q CA 0.254 56.053 55.803 -0.007 0.000 0.888 275 Q CB 1.370 30.109 28.738 0.002 0.000 1.222 275 Q HN 0.262 nan 8.270 nan 0.000 0.400 276 G N 0.401 109.186 108.800 -0.025 0.000 2.537 276 G HA2 0.675 4.635 3.960 0.000 0.000 0.297 276 G HA3 0.675 4.635 3.960 0.000 0.000 0.297 276 G C -0.113 174.779 174.900 -0.014 0.000 1.310 276 G CA 0.030 45.114 45.100 -0.028 0.000 1.027 276 G HN 0.605 nan 8.290 nan 0.000 0.505 277 G N -1.588 107.203 108.800 -0.015 0.000 3.253 277 G HA2 0.575 4.535 3.960 0.000 0.000 0.175 277 G HA3 0.575 4.535 3.960 0.000 0.000 0.175 277 G C 0.319 175.207 174.900 -0.019 0.000 1.098 277 G CA 0.503 45.595 45.100 -0.013 0.000 0.790 277 G HN 1.075 nan 8.290 nan 0.000 0.648 278 T N -0.334 114.207 114.554 -0.021 0.000 2.748 278 T HA 0.311 4.661 4.350 0.000 0.000 0.304 278 T C -1.603 173.075 174.700 -0.037 0.000 1.041 278 T CA -0.511 61.572 62.100 -0.027 0.000 1.033 278 T CB 1.496 70.347 68.868 -0.027 0.000 0.995 278 T HN 0.076 nan 8.240 nan 0.000 0.536 279 P HA -0.161 nan 4.420 nan 0.000 0.215 279 P C 1.818 179.070 177.300 -0.080 0.000 1.153 279 P CA 1.204 64.267 63.100 -0.061 0.000 0.853 279 P CB -0.002 31.662 31.700 -0.061 0.000 0.788 280 E N 0.439 120.596 120.200 -0.072 0.000 2.106 280 E HA -0.212 4.138 4.350 0.000 0.000 0.192 280 E C 1.718 178.277 176.600 -0.067 0.000 0.984 280 E CA 1.360 57.712 56.400 -0.081 0.000 0.806 280 E CB -1.053 28.609 29.700 -0.063 0.000 0.750 280 E HN 0.378 nan 8.360 nan 0.000 0.458 281 E N 0.732 120.904 120.200 -0.046 0.000 2.106 281 E HA -0.096 4.254 4.350 0.000 0.000 0.192 281 E C 1.949 178.535 176.600 -0.024 0.000 0.984 281 E CA 0.801 57.185 56.400 -0.028 0.000 0.806 281 E CB -0.017 29.672 29.700 -0.017 0.000 0.750 281 E HN 0.250 nan 8.360 nan 0.000 0.458 282 N N 0.860 119.538 118.700 -0.037 0.000 2.188 282 N HA -0.164 4.576 4.740 0.000 0.000 0.184 282 N C 1.698 177.191 175.510 -0.028 0.000 1.018 282 N CA 0.777 53.807 53.050 -0.032 0.000 0.858 282 N CB -0.284 38.180 38.487 -0.038 0.000 0.989 282 N HN 0.140 nan 8.380 nan 0.000 0.426 283 R N 1.142 121.583 120.500 -0.098 0.000 2.070 283 R HA -0.117 4.223 4.340 0.000 0.000 0.233 283 R C 0.801 177.087 176.300 -0.022 0.000 1.137 283 R CA 1.638 57.611 56.100 -0.211 0.000 0.945 283 R CB -0.059 30.012 30.300 -0.382 0.000 0.845 283 R HN 0.095 nan 8.270 nan 0.000 0.430 284 D N 0.505 120.895 120.400 -0.017 0.000 2.178 284 D HA -0.125 4.515 4.640 0.000 0.000 0.202 284 D C 2.002 178.343 176.300 0.067 0.000 0.974 284 D CA 1.073 55.094 54.000 0.034 0.000 0.841 284 D CB -0.143 40.656 40.800 -0.002 0.000 0.953 284 D HN 0.357 nan 8.370 nan 0.000 0.478 285 I N 0.468 121.076 120.570 0.062 0.000 2.179 285 I HA -0.250 3.920 4.170 0.000 0.000 0.242 285 I C 2.340 178.523 176.117 0.109 0.000 1.088 285 I CA 0.636 61.987 61.300 0.086 0.000 1.357 285 I CB -0.111 37.920 38.000 0.052 0.000 1.051 285 I HN 0.019 nan 8.210 nan 0.000 0.409 286 L N 1.082 122.389 121.223 0.139 0.000 2.056 286 L HA -0.096 4.244 4.340 0.000 0.000 0.207 286 L C 2.517 179.505 176.870 0.196 0.000 1.078 286 L CA 2.033 56.983 54.840 0.183 0.000 0.749 286 L CB -0.831 41.399 42.059 0.285 0.000 0.901 286 L HN 0.169 nan 8.230 nan 0.000 0.433 287 A N -0.094 122.913 122.820 0.311 0.000 1.851 287 A HA -0.235 4.085 4.320 0.000 0.000 0.216 287 A C 2.434 179.965 177.584 -0.088 0.000 1.195 287 A CA 1.956 54.085 52.037 0.153 0.000 0.622 287 A CB -0.629 18.517 19.000 0.243 0.000 0.831 287 A HN 0.497 nan 8.150 nan 0.000 0.444 288 R N -1.207 119.271 120.500 -0.036 0.000 2.091 288 R HA -0.152 4.188 4.340 0.000 0.000 0.238 288 R C 2.145 178.426 176.300 -0.032 0.000 1.136 288 R CA 1.487 57.549 56.100 -0.063 0.000 0.959 288 R CB -0.653 29.635 30.300 -0.021 0.000 0.856 288 R HN 0.506 nan 8.270 nan 0.000 0.437 289 L N 1.198 122.439 121.223 0.029 0.000 1.994 289 L HA -0.151 4.189 4.340 0.000 0.000 0.208 289 L C 1.954 178.841 176.870 0.028 0.000 1.071 289 L CA 1.732 56.601 54.840 0.048 0.000 0.745 289 L CB -0.406 41.708 42.059 0.093 0.000 0.892 289 L HN 0.129 nan 8.230 nan 0.000 0.431 290 L N -1.056 120.188 121.223 0.034 0.000 2.362 290 L HA -0.141 4.199 4.340 0.000 0.000 0.219 290 L C 2.136 179.028 176.870 0.037 0.000 1.134 290 L CA 0.707 55.579 54.840 0.054 0.000 0.807 290 L CB -0.480 41.627 42.059 0.080 0.000 0.927 290 L HN 0.450 nan 8.230 nan 0.000 0.447 291 Q N -0.258 119.504 119.800 -0.063 0.000 2.360 291 Q HA 0.134 4.474 4.340 0.000 0.000 0.202 291 Q C 1.279 177.240 176.000 -0.065 0.000 0.915 291 Q CA 0.476 56.208 55.803 -0.118 0.000 0.943 291 Q CB 0.660 29.216 28.738 -0.303 0.000 1.064 291 Q HN 0.531 nan 8.270 nan 0.000 0.511 292 G N 1.806 110.585 108.800 -0.035 0.000 2.136 292 G HA2 -0.284 3.676 3.960 0.000 0.000 0.242 292 G HA3 -0.284 3.676 3.960 0.000 0.000 0.242 292 G C 0.312 175.192 174.900 -0.033 0.000 0.989 292 G CA 0.295 45.381 45.100 -0.024 0.000 0.682 292 G HN 0.312 nan 8.290 nan 0.000 0.522 293 K N -0.047 120.326 120.400 -0.045 0.000 2.676 293 K HA 0.416 4.736 4.320 0.000 0.000 0.205 293 K C 1.237 177.812 176.600 -0.041 0.000 1.084 293 K CA 0.035 56.294 56.287 -0.046 0.000 1.057 293 K CB 1.320 33.784 32.500 -0.061 0.000 0.791 293 K HN 0.363 nan 8.250 nan 0.000 0.484 294 G N 0.430 109.212 108.800 -0.029 0.000 2.568 294 G HA2 0.051 4.011 3.960 0.000 0.000 0.293 294 G HA3 0.051 4.011 3.960 0.000 0.000 0.293 294 G C -0.971 173.878 174.900 -0.084 0.000 1.347 294 G CA -0.349 44.738 45.100 -0.022 0.000 1.039 294 G HN 0.106 nan 8.290 nan 0.000 0.523 295 D N -0.204 120.083 120.400 -0.188 0.000 2.304 295 D HA 0.296 4.936 4.640 0.000 0.000 0.250 295 D C 1.508 177.624 176.300 -0.307 0.000 1.107 295 D CA 0.111 53.901 54.000 -0.350 0.000 0.885 295 D CB 1.744 42.110 40.800 -0.724 0.000 1.192 295 D HN 0.256 nan 8.370 nan 0.000 0.436 296 A N 4.072 126.746 122.820 -0.244 0.000 1.948 296 A HA -0.179 4.141 4.320 0.000 0.000 0.220 296 A C 2.106 179.465 177.584 -0.376 0.000 1.177 296 A CA 2.181 54.103 52.037 -0.192 0.000 0.636 296 A CB -0.608 18.350 19.000 -0.069 0.000 0.815 296 A HN 0.699 nan 8.150 nan 0.000 0.449 297 A N -0.772 121.620 122.820 -0.715 0.000 1.902 297 A HA -0.173 4.147 4.320 0.000 0.000 0.217 297 A C 1.910 179.324 177.584 -0.284 0.000 1.181 297 A CA 1.609 53.060 52.037 -0.978 0.000 0.623 297 A CB -1.002 17.477 19.000 -0.868 0.000 0.818 297 A HN 0.786 nan 8.150 nan 0.000 0.443 298 H N -0.705 118.224 119.070 -0.235 0.000 2.321 298 H HA -0.021 4.535 4.556 0.000 0.000 0.300 298 H C 2.564 177.843 175.328 -0.082 0.000 1.087 298 H CA 0.669 56.646 56.048 -0.118 0.000 1.319 298 H CB -0.028 29.688 29.762 -0.078 0.000 1.379 298 H HN 0.562 nan 8.280 nan 0.000 0.501 299 A N 1.365 124.209 122.820 0.040 0.000 1.908 299 A HA -0.256 4.064 4.320 0.000 0.000 0.218 299 A C 2.593 180.187 177.584 0.017 0.000 1.181 299 A CA 2.243 54.293 52.037 0.022 0.000 0.627 299 A CB -1.052 17.950 19.000 0.003 0.000 0.818 299 A HN 0.527 nan 8.150 nan 0.000 0.445 300 R N -1.738 118.771 120.500 0.015 0.000 2.092 300 R HA -0.023 4.317 4.340 0.000 0.000 0.231 300 R C 2.536 178.840 176.300 0.006 0.000 1.119 300 R CA 2.498 58.631 56.100 0.056 0.000 0.970 300 R CB -1.883 28.542 30.300 0.209 0.000 0.864 300 R HN 0.883 nan 8.270 nan 0.000 0.440 301 Q N 0.124 119.929 119.800 0.009 0.000 2.050 301 Q HA 0.026 4.366 4.340 0.000 0.000 0.202 301 Q C 2.614 178.588 176.000 -0.043 0.000 0.980 301 Q CA 1.832 57.627 55.803 -0.014 0.000 0.840 301 Q CB -0.953 27.792 28.738 0.012 0.000 0.898 301 Q HN 0.509 nan 8.270 nan 0.000 0.424 302 V N 0.916 120.822 119.914 -0.013 0.000 2.343 302 V HA -0.200 3.920 4.120 0.000 0.000 0.247 302 V C 2.862 178.938 176.094 -0.031 0.000 1.051 302 V CA 1.776 64.072 62.300 -0.007 0.000 1.036 302 V CB -1.157 30.681 31.823 0.025 0.000 0.654 302 V HN 0.757 nan 8.190 nan 0.000 0.451 303 A N 0.038 122.836 122.820 -0.035 0.000 1.908 303 A HA -0.163 4.157 4.320 0.000 0.000 0.218 303 A C 2.412 179.922 177.584 -0.123 0.000 1.181 303 A CA 2.242 54.253 52.037 -0.043 0.000 0.627 303 A CB -0.755 18.236 19.000 -0.015 0.000 0.818 303 A HN 0.583 nan 8.150 nan 0.000 0.445 304 A N -0.010 122.642 122.820 -0.280 0.000 1.898 304 A HA -0.164 4.156 4.320 0.000 0.000 0.216 304 A C 1.890 179.215 177.584 -0.432 0.000 1.181 304 A CA 1.856 53.455 52.037 -0.730 0.000 0.620 304 A CB -0.656 17.829 19.000 -0.858 0.000 0.819 304 A HN 0.616 nan 8.150 nan 0.000 0.442 305 N N -0.333 118.251 118.700 -0.193 0.000 2.171 305 N HA -0.064 4.676 4.740 0.000 0.000 0.184 305 N C 1.430 176.943 175.510 0.005 0.000 1.021 305 N CA 1.315 54.327 53.050 -0.063 0.000 0.854 305 N CB -0.218 38.250 38.487 -0.032 0.000 0.994 305 N HN 0.203 nan 8.380 nan 0.000 0.426 306 V N 0.922 120.836 119.914 -0.001 0.000 2.427 306 V HA -0.172 3.948 4.120 0.000 0.000 0.248 306 V C 2.225 178.360 176.094 0.068 0.000 1.051 306 V CA 1.728 64.043 62.300 0.026 0.000 1.048 306 V CB -0.925 30.903 31.823 0.009 0.000 0.666 306 V HN 0.347 nan 8.190 nan 0.000 0.456 307 A N -0.135 122.745 122.820 0.100 0.000 1.877 307 A HA -0.210 4.110 4.320 0.000 0.000 0.216 307 A C 2.156 179.900 177.584 0.267 0.000 1.186 307 A CA 2.122 54.288 52.037 0.216 0.000 0.620 307 A CB -0.573 18.670 19.000 0.405 0.000 0.822 307 A HN 0.439 nan 8.150 nan 0.000 0.443 308 L N -0.868 120.541 121.223 0.310 0.000 2.093 308 L HA -0.051 4.289 4.340 0.000 0.000 0.208 308 L C 2.216 179.205 176.870 0.198 0.000 1.085 308 L CA 1.777 56.784 54.840 0.278 0.000 0.755 308 L CB -0.663 41.567 42.059 0.286 0.000 0.904 308 L HN 0.381 nan 8.230 nan 0.000 0.435 309 L N -0.832 120.491 121.223 0.166 0.000 2.046 309 L HA -0.187 4.153 4.340 0.000 0.000 0.208 309 L C 2.230 179.256 176.870 0.260 0.000 1.077 309 L CA 1.815 56.765 54.840 0.183 0.000 0.747 309 L CB -0.583 41.554 42.059 0.130 0.000 0.896 309 L HN 0.269 nan 8.230 nan 0.000 0.432 310 L N -0.517 120.812 121.223 0.178 0.000 2.275 310 L HA -0.198 4.142 4.340 0.000 0.000 0.215 310 L C 2.565 179.580 176.870 0.243 0.000 1.119 310 L CA 1.191 56.135 54.840 0.172 0.000 0.790 310 L CB -0.591 41.513 42.059 0.074 0.000 0.919 310 L HN 0.359 nan 8.230 nan 0.000 0.443 311 K N 0.892 121.415 120.400 0.204 0.000 2.147 311 K HA -0.149 4.171 4.320 0.000 0.000 0.205 311 K C 1.991 178.689 176.600 0.163 0.000 1.049 311 K CA 1.058 57.443 56.287 0.164 0.000 0.936 311 K CB -0.002 32.583 32.500 0.142 0.000 0.722 311 K HN 0.314 nan 8.250 nan 0.000 0.446 312 L N -0.076 121.263 121.223 0.192 0.000 2.362 312 L HA -0.084 4.256 4.340 0.000 0.000 0.219 312 L C 1.195 178.062 176.870 -0.004 0.000 1.134 312 L CA 0.634 55.524 54.840 0.084 0.000 0.807 312 L CB -0.184 41.907 42.059 0.053 0.000 0.927 312 L HN 0.097 nan 8.230 nan 0.000 0.447 313 F N -0.318 119.659 119.950 0.044 0.000 2.660 313 F HA 0.295 4.822 4.527 0.000 0.000 0.302 313 F C 1.659 177.484 175.800 0.041 0.000 1.103 313 F CA 0.495 58.521 58.000 0.043 0.000 1.340 313 F CB 0.409 39.437 39.000 0.046 0.000 1.048 313 F HN 0.116 nan 8.300 nan 0.000 0.551 314 G N -0.844 108.057 108.800 0.167 0.000 2.213 314 G HA2 -0.207 3.753 3.960 0.000 0.000 0.226 314 G HA3 -0.207 3.753 3.960 0.000 0.000 0.226 314 G C 0.307 175.271 174.900 0.107 0.000 0.992 314 G CA -0.554 44.614 45.100 0.112 0.000 0.632 314 G HN 0.162 nan 8.290 nan 0.000 0.511 315 Q N 1.627 121.509 119.800 0.137 0.000 2.452 315 Q HA 0.265 4.605 4.340 0.000 0.000 0.230 315 Q C 0.200 176.261 176.000 0.101 0.000 1.180 315 Q CA -0.028 55.847 55.803 0.121 0.000 0.914 315 Q CB 0.818 29.639 28.738 0.138 0.000 1.408 315 Q HN 0.479 nan 8.270 nan 0.000 0.520 316 D N 0.949 121.389 120.400 0.066 0.000 2.355 316 D HA -0.082 4.558 4.640 0.000 0.000 0.218 316 D C 0.214 176.526 176.300 0.020 0.000 1.004 316 D CA 0.443 54.463 54.000 0.035 0.000 0.880 316 D CB 0.324 41.128 40.800 0.007 0.000 0.911 316 D HN 0.460 nan 8.370 nan 0.000 0.528 317 N N 1.243 119.973 118.700 0.050 0.000 2.521 317 N HA 0.113 4.853 4.740 0.000 0.000 0.236 317 N C 1.379 176.935 175.510 0.076 0.000 1.067 317 N CA -0.283 52.795 53.050 0.047 0.000 0.939 317 N CB 0.556 39.082 38.487 0.065 0.000 1.201 317 N HN -0.089 nan 8.380 nan 0.000 0.511 318 L N 1.815 123.038 121.223 -0.000 0.000 2.079 318 L HA -0.189 4.151 4.340 0.000 0.000 0.210 318 L C 2.749 179.665 176.870 0.076 0.000 1.081 318 L CA 0.859 55.692 54.840 -0.011 0.000 0.752 318 L CB -0.400 41.465 42.059 -0.323 0.000 0.896 318 L HN 0.604 nan 8.230 nan 0.000 0.433 319 R N -0.183 120.342 120.500 0.041 0.000 2.073 319 R HA -0.216 4.124 4.340 0.000 0.000 0.234 319 R C 2.325 178.707 176.300 0.136 0.000 1.134 319 R CA 1.948 58.105 56.100 0.095 0.000 0.952 319 R CB -0.594 29.742 30.300 0.060 0.000 0.850 319 R HN 0.415 nan 8.270 nan 0.000 0.433 320 H N 0.916 120.014 119.070 0.047 0.000 2.353 320 H HA -0.016 4.540 4.556 0.000 0.000 0.300 320 H C 1.624 176.990 175.328 0.064 0.000 1.090 320 H CA 2.110 58.186 56.048 0.047 0.000 1.327 320 H CB -0.080 29.700 29.762 0.031 0.000 1.383 320 H HN 0.193 nan 8.280 nan 0.000 0.508 321 N N 0.429 119.146 118.700 0.029 0.000 2.120 321 N HA -0.127 4.613 4.740 0.000 0.000 0.188 321 N C 2.005 177.513 175.510 -0.003 0.000 1.024 321 N CA 1.448 54.492 53.050 -0.011 0.000 0.852 321 N CB -0.781 37.767 38.487 0.102 0.000 1.003 321 N HN 0.530 nan 8.380 nan 0.000 0.424 322 A N 0.643 123.520 122.820 0.095 0.000 1.933 322 A HA -0.182 4.138 4.320 0.000 0.000 0.218 322 A C 2.243 179.845 177.584 0.030 0.000 1.175 322 A CA 1.599 53.696 52.037 0.099 0.000 0.628 322 A CB -0.575 18.554 19.000 0.214 0.000 0.814 322 A HN 0.299 nan 8.150 nan 0.000 0.444 323 Q N -0.020 119.779 119.800 -0.001 0.000 2.079 323 Q HA -0.037 4.303 4.340 0.000 0.000 0.200 323 Q C 1.825 177.783 176.000 -0.069 0.000 0.974 323 Q CA 1.599 57.389 55.803 -0.021 0.000 0.840 323 Q CB -0.459 28.272 28.738 -0.011 0.000 0.898 323 Q HN 0.641 nan 8.270 nan 0.000 0.430 324 L N -0.241 120.885 121.223 -0.163 0.000 2.083 324 L HA -0.129 4.211 4.340 0.000 0.000 0.209 324 L C 2.412 179.241 176.870 -0.069 0.000 1.083 324 L CA 1.004 55.754 54.840 -0.150 0.000 0.752 324 L CB -0.722 41.195 42.059 -0.237 0.000 0.899 324 L HN 0.339 nan 8.230 nan 0.000 0.433 325 A N 0.178 122.969 122.820 -0.048 0.000 1.877 325 A HA -0.160 4.160 4.320 0.000 0.000 0.216 325 A C 2.246 179.828 177.584 -0.004 0.000 1.186 325 A CA 1.344 53.370 52.037 -0.017 0.000 0.620 325 A CB -0.693 18.304 19.000 -0.004 0.000 0.822 325 A HN 0.334 nan 8.150 nan 0.000 0.443 326 L N -0.609 120.615 121.223 0.000 0.000 2.042 326 L HA -0.186 4.154 4.340 0.000 0.000 0.210 326 L C 2.643 179.517 176.870 0.006 0.000 1.076 326 L CA 1.346 56.192 54.840 0.010 0.000 0.749 326 L CB -0.520 41.551 42.059 0.019 0.000 0.893 326 L HN 0.339 nan 8.230 nan 0.000 0.432 327 E N -0.477 119.723 120.200 -0.001 0.000 2.150 327 E HA -0.132 4.218 4.350 0.000 0.000 0.193 327 E C 2.205 178.806 176.600 0.001 0.000 0.985 327 E CA 1.365 57.765 56.400 -0.000 0.000 0.814 327 E CB -0.312 29.386 29.700 -0.004 0.000 0.752 327 E HN 0.422 nan 8.360 nan 0.000 0.466 328 T N 1.572 116.125 114.554 -0.002 0.000 2.777 328 T HA -0.051 4.299 4.350 0.000 0.000 0.266 328 T C 2.102 176.811 174.700 0.015 0.000 1.040 328 T CA 0.704 62.807 62.100 0.005 0.000 1.141 328 T CB -0.137 68.732 68.868 0.001 0.000 0.868 328 T HN 0.098 nan 8.240 nan 0.000 0.444 329 I N 1.635 122.215 120.570 0.016 0.000 2.142 329 I HA -0.227 3.943 4.170 0.000 0.000 0.240 329 I C 2.767 178.893 176.117 0.014 0.000 1.078 329 I CA 1.497 62.810 61.300 0.022 0.000 1.343 329 I CB -0.374 37.640 38.000 0.023 0.000 1.046 329 I HN 0.286 nan 8.210 nan 0.000 0.405 330 R N 0.953 121.458 120.500 0.008 0.000 2.237 330 R HA -0.097 4.243 4.340 0.000 0.000 0.219 330 R C 2.098 178.399 176.300 0.001 0.000 1.080 330 R CA 1.512 57.613 56.100 0.002 0.000 0.995 330 R CB -0.750 29.551 30.300 0.002 0.000 0.875 330 R HN 0.413 nan 8.270 nan 0.000 0.462 331 S N -0.081 115.623 115.700 0.006 0.000 2.428 331 S HA 0.086 4.556 4.470 0.000 0.000 0.230 331 S C 1.678 176.284 174.600 0.010 0.000 1.014 331 S CA 0.550 58.755 58.200 0.007 0.000 0.957 331 S CB -0.119 63.087 63.200 0.010 0.000 0.784 331 S HN 0.661 nan 8.310 nan 0.000 0.499 332 G N 0.822 109.631 108.800 0.016 0.000 2.179 332 G HA2 -0.352 3.608 3.960 0.000 0.000 0.260 332 G HA3 -0.352 3.608 3.960 0.000 0.000 0.260 332 G C 0.984 175.917 174.900 0.055 0.000 0.977 332 G CA 1.101 46.218 45.100 0.027 0.000 0.641 332 G HN 1.082 nan 8.290 nan 0.000 0.533 333 T N -1.851 112.727 114.554 0.041 0.000 2.833 333 T HA 0.255 4.605 4.350 0.000 0.000 0.269 333 T C 2.529 177.255 174.700 0.044 0.000 1.054 333 T CA 2.005 64.129 62.100 0.040 0.000 1.135 333 T CB -0.382 68.502 68.868 0.026 0.000 0.869 333 T HN 1.450 nan 8.240 nan 0.000 0.466 334 A N 0.883 123.736 122.820 0.054 0.000 1.940 334 A HA 0.057 4.377 4.320 0.000 0.000 0.219 334 A C 2.000 179.568 177.584 -0.028 0.000 1.176 334 A CA 1.351 53.423 52.037 0.058 0.000 0.631 334 A CB -1.175 17.876 19.000 0.085 0.000 0.814 334 A HN 0.568 nan 8.150 nan 0.000 0.446 335 F N 0.674 120.532 119.950 -0.155 0.000 2.365 335 F HA -0.086 4.441 4.527 0.000 0.000 0.300 335 F C 2.137 177.806 175.800 -0.219 0.000 1.090 335 F CA 1.483 59.323 58.000 -0.266 0.000 1.408 335 F CB 0.119 38.987 39.000 -0.220 0.000 1.060 335 F HN 0.215 nan 8.300 nan 0.000 0.534 336 E N 0.328 120.484 120.200 -0.073 0.000 2.204 336 E HA -0.184 4.166 4.350 0.000 0.000 0.195 336 E C 2.243 178.745 176.600 -0.164 0.000 0.990 336 E CA 0.856 57.201 56.400 -0.091 0.000 0.821 336 E CB -0.291 29.406 29.700 -0.005 0.000 0.750 336 E HN 0.515 nan 8.360 nan 0.000 0.477 337 R N 0.233 120.649 120.500 -0.140 0.000 2.115 337 R HA -0.026 4.314 4.340 0.000 0.000 0.226 337 R C 2.462 178.672 176.300 -0.150 0.000 1.100 337 R CA 0.619 56.701 56.100 -0.030 0.000 0.980 337 R CB -0.096 30.318 30.300 0.190 0.000 0.875 337 R HN -0.002 nan 8.270 nan 0.000 0.445 338 V N 0.495 120.029 119.914 -0.634 0.000 2.295 338 V HA -0.249 3.871 4.120 0.000 0.000 0.246 338 V C 2.097 177.831 176.094 -0.600 0.000 1.049 338 V CA 2.198 63.929 62.300 -0.948 0.000 1.024 338 V CB -0.529 30.313 31.823 -1.635 0.000 0.648 338 V HN 0.390 nan 8.190 nan 0.000 0.447 339 T N 0.386 114.559 114.554 -0.636 0.000 2.746 339 T HA -0.143 4.207 4.350 0.000 0.000 0.267 339 T C 2.060 176.661 174.700 -0.166 0.000 1.039 339 T CA 1.595 63.483 62.100 -0.353 0.000 1.142 339 T CB -0.428 68.284 68.868 -0.261 0.000 0.866 339 T HN 0.566 nan 8.240 nan 0.000 0.444 340 A N 1.217 123.962 122.820 -0.125 0.000 1.902 340 A HA 0.012 4.332 4.320 0.000 0.000 0.217 340 A C 2.227 179.806 177.584 -0.009 0.000 1.181 340 A CA 1.171 53.182 52.037 -0.043 0.000 0.623 340 A CB -0.782 18.208 19.000 -0.016 0.000 0.818 340 A HN 0.393 nan 8.150 nan 0.000 0.443 341 L N -0.268 120.962 121.223 0.013 0.000 2.141 341 L HA -0.001 4.339 4.340 0.000 0.000 0.209 341 L C 2.598 179.484 176.870 0.027 0.000 1.094 341 L CA 1.924 56.806 54.840 0.069 0.000 0.763 341 L CB -0.680 41.488 42.059 0.182 0.000 0.908 341 L HN 0.336 nan 8.230 nan 0.000 0.437 342 A N -0.772 122.031 122.820 -0.029 0.000 2.070 342 A HA 0.002 4.322 4.320 0.000 0.000 0.220 342 A C 2.260 179.838 177.584 -0.010 0.000 1.159 342 A CA 1.366 53.387 52.037 -0.028 0.000 0.656 342 A CB -0.827 18.138 19.000 -0.058 0.000 0.800 342 A HN 0.508 nan 8.150 nan 0.000 0.453 343 A N -1.210 121.605 122.820 -0.009 0.000 2.218 343 A HA 0.125 4.445 4.320 0.000 0.000 0.209 343 A C 1.798 179.390 177.584 0.013 0.000 1.168 343 A CA 0.107 52.144 52.037 0.000 0.000 0.804 343 A CB -0.143 18.854 19.000 -0.004 0.000 0.834 343 A HN 0.288 nan 8.150 nan 0.000 0.482 344 R N -0.026 120.488 120.500 0.023 0.000 2.313 344 R HA 0.139 4.479 4.340 0.000 0.000 0.199 344 R C 0.787 177.109 176.300 0.036 0.000 0.958 344 R CA 0.759 56.880 56.100 0.035 0.000 1.047 344 R CB -0.208 30.125 30.300 0.055 0.000 0.955 344 R HN 0.450 nan 8.270 nan 0.000 0.481 345 G N 0.000 108.816 108.800 0.027 0.000 5.446 345 G HA2 0.000 3.960 3.960 0.000 0.000 0.244 345 G HA3 0.000 3.960 3.960 0.000 0.000 0.244 345 G CA 0.000 45.114 45.100 0.023 0.000 0.502 345 G HN 0.000 nan 8.290 nan 0.000 0.925