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 2e0y_1_A DATA FIRST_RESID 29 DATA SEQUENCE APPVSYGVEE DVFHPVRAKQ GXVASVDATA TQVGVDILKE GGNAVDAAVA DATA SEQUENCE VGYALAVTHP QAGNLGGGGF XLIRSKNGNT TAIDFREXAP AKATRDXFLD DATA SEQUENCE DQGNPDSKKS LTSHLASGTP GTVAGFSLAL DKYGTXPLNK VVQPAFKLAR DATA SEQUENCE DGFIVNDALA DDLKTYGSEV LPNHENSKAI FWKEGEPLKK GDTLVQANLA DATA SEQUENCE KSLEXIAENG PDEFYKGTIA EQIAQEXQKN GGLITKEDLA AYKAVERTPI DATA SEQUENCE SGDYRGYQVY SXPPPSSGGI HIVQILNILE NFDXKKYGFG SADAXQIXAE DATA SEQUENCE AEKYAYADRS EYLGDPDFVK VPWQALTNKA YAKSIADQID INKAKPSSEI DATA SEQUENCE RPGKLAPYE 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 29 A HA 0.000 nan 4.320 nan 0.000 0.244 29 A C 0.000 177.616 177.584 0.054 0.000 1.274 29 A CA 0.000 52.059 52.037 0.037 0.000 0.836 29 A CB 0.000 19.069 19.000 0.115 0.000 0.831 30 P HA 0.615 nan 4.420 nan 0.000 0.277 30 P C -2.469 174.869 177.300 0.064 0.000 1.271 30 P CA -0.836 62.290 63.100 0.044 0.000 0.795 30 P CB -0.369 31.351 31.700 0.033 0.000 1.101 31 P HA 0.099 nan 4.420 nan 0.000 0.271 31 P C -0.117 177.215 177.300 0.053 0.000 1.218 31 P CA -0.113 63.025 63.100 0.063 0.000 0.780 31 P CB 0.527 32.259 31.700 0.054 0.000 0.901 32 V N 1.359 121.306 119.914 0.055 0.000 3.264 32 V HA 0.333 4.457 4.120 0.006 0.000 0.304 32 V C 0.831 176.887 176.094 -0.064 0.000 1.086 32 V CA 0.038 62.319 62.300 -0.033 0.000 1.090 32 V CB 1.185 32.951 31.823 -0.095 0.000 1.112 32 V HN 0.808 nan 8.190 nan 0.000 0.472 33 S N -0.193 115.404 115.700 -0.171 0.000 2.672 33 S HA 0.498 4.971 4.470 0.006 0.000 0.291 33 S C -0.428 174.061 174.600 -0.184 0.000 1.145 33 S CA -0.543 57.607 58.200 -0.083 0.000 1.013 33 S CB 0.641 63.830 63.200 -0.018 0.000 1.017 33 S HN 0.514 nan 8.310 nan 0.000 0.487 34 Y N 3.168 123.496 120.300 0.046 0.000 2.482 34 Y HA 0.441 4.994 4.550 0.005 0.000 0.270 34 Y C 1.489 177.420 175.900 0.052 0.000 1.152 34 Y CA 0.496 58.624 58.100 0.046 0.000 1.292 34 Y CB 0.387 38.874 38.460 0.044 0.000 1.070 34 Y HN 0.998 nan 8.280 nan 0.000 0.528 35 G N 0.328 109.230 108.800 0.170 0.000 3.014 35 G HA2 0.221 4.185 3.960 0.006 0.000 0.683 35 G HA3 0.221 4.185 3.960 0.006 0.000 0.683 35 G C -1.260 173.725 174.900 0.142 0.000 1.271 35 G CA -0.758 44.428 45.100 0.143 0.000 0.843 35 G HN 0.444 nan 8.290 nan 0.000 0.612 36 V N -0.383 119.610 119.914 0.131 0.000 3.001 36 V HA 0.907 5.030 4.120 0.006 0.000 0.314 36 V C 1.379 177.562 176.094 0.150 0.000 1.099 36 V CA 0.190 62.557 62.300 0.112 0.000 0.989 36 V CB 1.821 33.693 31.823 0.080 0.000 1.040 36 V HN 1.384 nan 8.190 nan 0.000 0.434 37 E N 1.665 121.922 120.200 0.094 0.000 2.219 37 E HA -0.252 4.102 4.350 0.006 0.000 0.198 37 E C 1.366 178.069 176.600 0.172 0.000 0.998 37 E CA 2.001 58.449 56.400 0.079 0.000 0.818 37 E CB -0.485 29.214 29.700 -0.001 0.000 0.741 37 E HN 0.850 nan 8.360 nan 0.000 0.477 38 E N 1.336 121.603 120.200 0.112 0.000 2.511 38 E HA -0.032 4.321 4.350 0.006 0.000 0.196 38 E C -0.280 176.349 176.600 0.049 0.000 1.066 38 E CA 0.315 56.760 56.400 0.075 0.000 0.871 38 E CB -0.322 29.401 29.700 0.038 0.000 0.863 38 E HN 0.337 nan 8.360 nan 0.000 0.520 39 D N 0.924 121.360 120.400 0.060 0.000 2.371 39 D HA 0.047 4.690 4.640 0.006 0.000 0.242 39 D C 1.423 177.549 176.300 -0.290 0.000 1.218 39 D CA -0.259 53.688 54.000 -0.088 0.000 0.945 39 D CB 1.991 42.740 40.800 -0.084 0.000 1.137 39 D HN -0.190 nan 8.370 nan 0.000 0.464 40 V N 0.001 119.687 119.914 -0.380 0.000 2.446 40 V HA -0.046 4.077 4.120 0.006 0.000 0.244 40 V C 0.434 175.964 176.094 -0.940 0.000 1.039 40 V CA 1.069 62.991 62.300 -0.632 0.000 1.045 40 V CB -0.203 31.175 31.823 -0.741 0.000 0.681 40 V HN 0.314 nan 8.190 nan 0.000 0.459 41 F N 0.148 119.860 119.950 -0.397 0.000 2.436 41 F HA 0.568 5.098 4.527 0.006 0.000 0.340 41 F C 0.199 175.741 175.800 -0.429 0.000 1.113 41 F CA -0.886 56.908 58.000 -0.343 0.000 1.022 41 F CB 0.776 39.672 39.000 -0.174 0.000 1.128 41 F HN 0.062 nan 8.300 nan 0.000 0.466 42 H N 3.144 122.302 119.070 0.147 0.000 2.466 42 H HA 0.365 4.924 4.556 0.006 0.000 0.338 42 H C -2.067 173.312 175.328 0.086 0.000 1.091 42 H CA -1.665 54.436 56.048 0.089 0.000 1.207 42 H CB 1.358 31.150 29.762 0.049 0.000 1.466 42 H HN 0.445 nan 8.280 nan 0.000 0.493 43 P HA 0.134 nan 4.420 nan 0.000 0.276 43 P C -0.087 177.278 177.300 0.110 0.000 1.244 43 P CA -0.574 62.599 63.100 0.122 0.000 0.801 43 P CB 1.211 32.974 31.700 0.106 0.000 1.006 44 V N 2.606 122.567 119.914 0.078 0.000 2.614 44 V HA 0.167 4.291 4.120 0.006 0.000 0.291 44 V C 1.034 177.160 176.094 0.053 0.000 1.049 44 V CA -0.088 62.247 62.300 0.059 0.000 1.038 44 V CB 0.021 31.869 31.823 0.043 0.000 0.980 44 V HN 0.508 nan 8.190 nan 0.000 0.481 45 R N 2.888 123.413 120.500 0.042 0.000 2.589 45 R HA 0.846 5.190 4.340 0.006 0.000 0.293 45 R C -0.642 175.671 176.300 0.021 0.000 0.963 45 R CA -0.430 55.691 56.100 0.035 0.000 0.905 45 R CB 2.035 32.352 30.300 0.029 0.000 1.144 45 R HN 0.829 nan 8.270 nan 0.000 0.459 46 A N 1.648 124.479 122.820 0.018 0.000 2.549 46 A HA 0.372 4.696 4.320 0.006 0.000 0.297 46 A C -0.385 177.202 177.584 0.005 0.000 1.061 46 A CA -0.826 51.217 52.037 0.011 0.000 0.690 46 A CB 1.701 20.708 19.000 0.012 0.000 1.287 46 A HN 0.797 nan 8.150 nan 0.000 0.402 47 K N 0.053 120.453 120.400 0.000 0.000 2.308 47 K HA 0.062 4.385 4.320 0.006 0.000 0.197 47 K C 1.355 177.953 176.600 -0.004 0.000 1.049 47 K CA 0.942 57.226 56.287 -0.005 0.000 0.991 47 K CB 0.394 32.890 32.500 -0.008 0.000 0.836 47 K HN 0.754 nan 8.250 nan 0.000 0.500 48 Q N -0.296 119.503 119.800 -0.001 0.000 2.527 48 Q HA 0.187 4.530 4.340 0.006 0.000 0.194 48 Q C 0.887 176.888 176.000 0.001 0.000 0.963 48 Q CA 0.251 56.053 55.803 -0.001 0.000 0.861 48 Q CB 0.489 29.227 28.738 -0.001 0.000 1.051 48 Q HN 0.173 nan 8.270 nan 0.000 0.605 52 A N 3.005 125.820 122.820 -0.007 0.000 2.335 52 A HA 1.025 5.348 4.320 0.006 0.000 0.304 52 A C -0.241 177.330 177.584 -0.021 0.000 1.118 52 A CA 0.156 52.187 52.037 -0.010 0.000 0.757 52 A CB 1.723 20.721 19.000 -0.003 0.000 1.188 52 A HN 1.769 nan 8.150 nan 0.000 0.460 53 S N 0.789 116.468 115.700 -0.035 0.000 2.656 53 S HA 0.452 4.926 4.470 0.006 0.000 0.273 53 S C 0.212 174.761 174.600 -0.085 0.000 1.168 53 S CA 0.168 58.333 58.200 -0.058 0.000 0.817 53 S CB 1.097 64.259 63.200 -0.063 0.000 1.146 53 S HN 1.463 nan 8.310 nan 0.000 0.475 54 V N 0.533 120.361 119.914 -0.143 0.000 3.380 54 V HA 0.192 4.316 4.120 0.006 0.000 0.268 54 V C -0.066 175.907 176.094 -0.202 0.000 1.168 54 V CA 1.928 64.111 62.300 -0.195 0.000 1.156 54 V CB -1.024 30.592 31.823 -0.345 0.000 0.785 54 V HN 0.885 nan 8.190 nan 0.000 0.487 55 D N -1.787 118.513 120.400 -0.167 0.000 2.696 55 D HA 0.581 5.224 4.640 0.006 0.000 0.251 55 D C 0.818 177.076 176.300 -0.070 0.000 1.188 55 D CA 0.341 54.271 54.000 -0.115 0.000 0.876 55 D CB 1.990 42.708 40.800 -0.136 0.000 1.334 55 D HN 0.054 nan 8.370 nan 0.000 0.540 56 A N 2.596 125.391 122.820 -0.041 0.000 1.873 56 A HA -0.214 4.110 4.320 0.006 0.000 0.218 56 A C 1.971 179.534 177.584 -0.035 0.000 1.193 56 A CA 2.325 54.346 52.037 -0.026 0.000 0.629 56 A CB -1.010 17.986 19.000 -0.006 0.000 0.826 56 A HN 0.661 nan 8.150 nan 0.000 0.447 57 T N 0.228 114.752 114.554 -0.050 0.000 2.684 57 T HA -0.065 4.289 4.350 0.006 0.000 0.267 57 T C 2.217 176.877 174.700 -0.067 0.000 1.036 57 T CA 1.900 63.960 62.100 -0.066 0.000 1.148 57 T CB -0.552 68.241 68.868 -0.124 0.000 0.863 57 T HN 0.653 nan 8.240 nan 0.000 0.436 58 A N 1.114 123.886 122.820 -0.079 0.000 1.902 58 A HA -0.125 4.199 4.320 0.006 0.000 0.217 58 A C 2.574 180.131 177.584 -0.044 0.000 1.181 58 A CA 2.089 54.089 52.037 -0.061 0.000 0.623 58 A CB -1.279 17.681 19.000 -0.065 0.000 0.818 58 A HN 0.464 nan 8.150 nan 0.000 0.443 59 T N 0.300 114.827 114.554 -0.044 0.000 2.684 59 T HA -0.196 4.158 4.350 0.006 0.000 0.267 59 T C 2.040 176.726 174.700 -0.023 0.000 1.036 59 T CA 1.866 63.947 62.100 -0.031 0.000 1.148 59 T CB -0.310 68.541 68.868 -0.028 0.000 0.863 59 T HN 0.668 nan 8.240 nan 0.000 0.436 60 Q N 0.194 119.981 119.800 -0.022 0.000 2.170 60 Q HA -0.045 4.299 4.340 0.006 0.000 0.203 60 Q C 2.495 178.487 176.000 -0.014 0.000 0.976 60 Q CA 0.945 56.739 55.803 -0.014 0.000 0.858 60 Q CB -0.342 28.389 28.738 -0.012 0.000 0.907 60 Q HN 0.341 nan 8.270 nan 0.000 0.433 61 V N 0.620 120.523 119.914 -0.019 0.000 2.358 61 V HA -0.190 3.933 4.120 0.006 0.000 0.246 61 V C 2.223 178.308 176.094 -0.015 0.000 1.047 61 V CA 2.024 64.316 62.300 -0.014 0.000 1.035 61 V CB -1.017 30.798 31.823 -0.014 0.000 0.658 61 V HN 0.536 nan 8.190 nan 0.000 0.452 62 G N -0.419 108.369 108.800 -0.020 0.000 2.418 62 G HA2 -0.187 3.776 3.960 0.006 0.000 0.217 62 G HA3 -0.187 3.776 3.960 0.006 0.000 0.217 62 G C 1.663 176.554 174.900 -0.016 0.000 1.158 62 G CA 1.164 46.251 45.100 -0.022 0.000 0.771 62 G HN 0.383 nan 8.290 nan 0.000 0.545 63 V N 1.394 121.300 119.914 -0.012 0.000 2.407 63 V HA -0.143 3.981 4.120 0.006 0.000 0.248 63 V C 2.529 178.619 176.094 -0.007 0.000 1.055 63 V CA 2.070 64.365 62.300 -0.008 0.000 1.049 63 V CB -0.366 31.453 31.823 -0.006 0.000 0.662 63 V HN 0.266 nan 8.190 nan 0.000 0.455 64 D N 0.009 120.405 120.400 -0.006 0.000 2.144 64 D HA -0.117 4.527 4.640 0.006 0.000 0.199 64 D C 2.134 178.431 176.300 -0.006 0.000 0.984 64 D CA 1.060 55.057 54.000 -0.004 0.000 0.834 64 D CB -0.134 40.665 40.800 -0.002 0.000 0.955 64 D HN 0.259 nan 8.370 nan 0.000 0.465 65 I N 0.850 121.414 120.570 -0.009 0.000 2.226 65 I HA -0.192 3.981 4.170 0.006 0.000 0.245 65 I C 2.465 178.576 176.117 -0.010 0.000 1.100 65 I CA 0.755 62.048 61.300 -0.012 0.000 1.374 65 I CB -0.788 37.202 38.000 -0.018 0.000 1.057 65 I HN 0.064 nan 8.210 nan 0.000 0.413 66 L N 0.171 121.389 121.223 -0.009 0.000 2.056 66 L HA -0.197 4.146 4.340 0.006 0.000 0.207 66 L C 2.482 179.350 176.870 -0.005 0.000 1.078 66 L CA 1.267 56.103 54.840 -0.007 0.000 0.749 66 L CB -0.554 41.502 42.059 -0.006 0.000 0.901 66 L HN 0.177 nan 8.230 nan 0.000 0.433 67 K N 0.247 120.645 120.400 -0.004 0.000 2.147 67 K HA -0.168 4.156 4.320 0.006 0.000 0.205 67 K C 1.612 178.210 176.600 -0.003 0.000 1.049 67 K CA 1.157 57.442 56.287 -0.003 0.000 0.936 67 K CB -0.060 32.439 32.500 -0.002 0.000 0.722 67 K HN 0.376 nan 8.250 nan 0.000 0.446 68 E N -0.469 119.729 120.200 -0.003 0.000 2.511 68 E HA -0.012 4.341 4.350 0.006 0.000 0.196 68 E C 0.715 177.312 176.600 -0.004 0.000 1.066 68 E CA 0.290 56.688 56.400 -0.003 0.000 0.871 68 E CB 0.320 30.017 29.700 -0.004 0.000 0.863 68 E HN 0.506 nan 8.360 nan 0.000 0.520 69 G N 0.726 109.524 108.800 -0.004 0.000 2.179 69 G HA2 -0.215 3.749 3.960 0.006 0.000 0.220 69 G HA3 -0.215 3.749 3.960 0.006 0.000 0.220 69 G C 0.480 175.378 174.900 -0.003 0.000 0.990 69 G CA -0.376 44.722 45.100 -0.003 0.000 0.646 69 G HN 0.471 nan 8.290 nan 0.000 0.517 70 G N 0.303 109.100 108.800 -0.005 0.000 2.503 70 G HA2 0.535 4.498 3.960 0.006 0.000 0.257 70 G HA3 0.535 4.498 3.960 0.006 0.000 0.257 70 G C 0.399 175.297 174.900 -0.003 0.000 1.214 70 G CA 0.443 45.539 45.100 -0.006 0.000 0.839 70 G HN 0.907 nan 8.290 nan 0.000 0.559 71 N N -0.229 118.471 118.700 0.001 0.000 2.418 71 N HA 0.412 5.156 4.740 0.006 0.000 0.283 71 N C 1.443 176.953 175.510 -0.001 0.000 1.267 71 N CA 0.027 53.079 53.050 0.004 0.000 0.975 71 N CB 0.652 39.148 38.487 0.015 0.000 1.167 71 N HN 0.435 nan 8.380 nan 0.000 0.581 72 A N -0.111 122.708 122.820 -0.002 0.000 1.917 72 A HA -0.111 4.212 4.320 0.006 0.000 0.219 72 A C 2.164 179.740 177.584 -0.013 0.000 1.182 72 A CA 2.064 54.096 52.037 -0.009 0.000 0.633 72 A CB -1.169 17.825 19.000 -0.011 0.000 0.819 72 A HN 0.446 nan 8.150 nan 0.000 0.448 73 V N 0.585 120.499 119.914 0.000 0.000 2.358 73 V HA -0.237 3.887 4.120 0.006 0.000 0.246 73 V C 2.194 178.276 176.094 -0.021 0.000 1.047 73 V CA 2.211 64.513 62.300 0.005 0.000 1.035 73 V CB -0.800 31.061 31.823 0.062 0.000 0.658 73 V HN 0.529 nan 8.190 nan 0.000 0.452 74 D N 0.682 121.076 120.400 -0.012 0.000 2.092 74 D HA -0.174 4.469 4.640 0.006 0.000 0.193 74 D C 2.244 178.515 176.300 -0.049 0.000 0.994 74 D CA 1.841 55.826 54.000 -0.026 0.000 0.828 74 D CB -0.340 40.451 40.800 -0.015 0.000 0.963 74 D HN 0.452 nan 8.370 nan 0.000 0.450 75 A N 1.214 124.009 122.820 -0.041 0.000 1.902 75 A HA -0.051 4.273 4.320 0.006 0.000 0.217 75 A C 2.353 179.892 177.584 -0.076 0.000 1.181 75 A CA 2.291 54.300 52.037 -0.046 0.000 0.623 75 A CB -0.703 18.279 19.000 -0.030 0.000 0.818 75 A HN 0.246 nan 8.150 nan 0.000 0.443 76 A N -0.542 122.226 122.820 -0.088 0.000 1.908 76 A HA -0.038 4.285 4.320 0.006 0.000 0.218 76 A C 2.224 179.633 177.584 -0.292 0.000 1.181 76 A CA 1.905 53.862 52.037 -0.133 0.000 0.627 76 A CB -0.932 18.013 19.000 -0.092 0.000 0.818 76 A HN 0.415 nan 8.150 nan 0.000 0.445 77 V N -0.280 119.440 119.914 -0.323 0.000 2.427 77 V HA -0.204 3.920 4.120 0.006 0.000 0.248 77 V C 3.023 178.979 176.094 -0.231 0.000 1.051 77 V CA 1.790 63.781 62.300 -0.514 0.000 1.048 77 V CB -1.173 30.497 31.823 -0.256 0.000 0.666 77 V HN 0.617 nan 8.190 nan 0.000 0.456 78 A N -0.212 122.546 122.820 -0.104 0.000 1.933 78 A HA -0.146 4.177 4.320 0.006 0.000 0.218 78 A C 2.382 179.961 177.584 -0.008 0.000 1.175 78 A CA 1.985 54.011 52.037 -0.019 0.000 0.628 78 A CB -0.606 18.376 19.000 -0.030 0.000 0.814 78 A HN 0.338 nan 8.150 nan 0.000 0.444 79 V N -0.158 119.716 119.914 -0.066 0.000 2.358 79 V HA -0.151 3.972 4.120 0.006 0.000 0.246 79 V C 2.797 178.867 176.094 -0.040 0.000 1.047 79 V CA 1.848 64.118 62.300 -0.049 0.000 1.035 79 V CB -1.338 30.451 31.823 -0.057 0.000 0.658 79 V HN 0.610 nan 8.190 nan 0.000 0.452 80 G N -1.591 107.120 108.800 -0.148 0.000 2.418 80 G HA2 -0.274 3.690 3.960 0.006 0.000 0.217 80 G HA3 -0.274 3.690 3.960 0.006 0.000 0.217 80 G C 1.489 176.421 174.900 0.053 0.000 1.158 80 G CA 0.868 45.920 45.100 -0.079 0.000 0.771 80 G HN 0.520 nan 8.290 nan 0.000 0.545 81 Y N 1.065 121.374 120.300 0.016 0.000 2.263 81 Y HA 0.127 4.681 4.550 0.006 0.000 0.292 81 Y C 3.125 179.061 175.900 0.060 0.000 1.130 81 Y CA 0.837 58.989 58.100 0.087 0.000 1.179 81 Y CB -0.119 38.372 38.460 0.053 0.000 0.998 81 Y HN 0.262 nan 8.280 nan 0.000 0.532 82 A N 0.106 123.021 122.820 0.158 0.000 1.877 82 A HA -0.182 4.142 4.320 0.006 0.000 0.216 82 A C 2.165 179.770 177.584 0.034 0.000 1.186 82 A CA 1.606 53.685 52.037 0.069 0.000 0.620 82 A CB -1.121 17.888 19.000 0.014 0.000 0.822 82 A HN 0.476 nan 8.150 nan 0.000 0.443 83 L N -0.741 120.508 121.223 0.043 0.000 2.191 83 L HA -0.190 4.154 4.340 0.006 0.000 0.212 83 L C 2.916 179.848 176.870 0.103 0.000 1.103 83 L CA 0.818 55.695 54.840 0.062 0.000 0.769 83 L CB -0.431 41.667 42.059 0.066 0.000 0.908 83 L HN 0.455 nan 8.230 nan 0.000 0.438 84 A N -0.860 122.019 122.820 0.097 0.000 2.121 84 A HA -0.058 4.266 4.320 0.006 0.000 0.218 84 A C 2.142 179.809 177.584 0.137 0.000 1.154 84 A CA 1.348 53.444 52.037 0.098 0.000 0.679 84 A CB -0.268 18.770 19.000 0.064 0.000 0.795 84 A HN 0.252 nan 8.150 nan 0.000 0.458 85 V N -0.970 119.020 119.914 0.127 0.000 2.690 85 V HA -0.072 4.052 4.120 0.006 0.000 0.240 85 V C 2.637 178.807 176.094 0.128 0.000 1.078 85 V CA 1.877 64.275 62.300 0.163 0.000 1.102 85 V CB -0.488 31.415 31.823 0.132 0.000 0.800 85 V HN 0.701 nan 8.190 nan 0.000 0.479 86 T N -2.672 111.808 114.554 -0.124 0.000 3.081 86 T HA -0.035 4.318 4.350 0.006 0.000 0.255 86 T C 0.878 175.601 174.700 0.038 0.000 1.113 86 T CA 0.952 62.812 62.100 -0.400 0.000 1.082 86 T CB -0.251 68.262 68.868 -0.592 0.000 0.939 86 T HN 0.490 nan 8.240 nan 0.000 0.506 87 H N 1.682 120.752 119.070 0.000 0.000 2.439 87 H HA 0.364 4.923 4.556 0.006 0.000 0.230 87 H C -2.101 173.250 175.328 0.038 0.000 1.420 87 H CA -2.087 53.977 56.048 0.027 0.000 1.305 87 H CB 1.143 30.903 29.762 -0.004 0.000 1.667 87 H HN 0.005 nan 8.280 nan 0.000 0.515 88 P HA -0.193 nan 4.420 nan 0.000 0.226 88 P C 0.939 178.112 177.300 -0.211 0.000 1.146 88 P CA 0.921 63.984 63.100 -0.062 0.000 0.773 88 P CB 0.596 32.279 31.700 -0.029 0.000 0.772 89 Q N 0.002 119.573 119.800 -0.382 0.000 2.096 89 Q HA -0.067 4.277 4.340 0.006 0.000 0.204 89 Q C 2.115 177.958 176.000 -0.262 0.000 0.982 89 Q CA 2.514 58.087 55.803 -0.384 0.000 0.850 89 Q CB -0.544 27.860 28.738 -0.556 0.000 0.901 89 Q HN 0.349 nan 8.270 nan 0.000 0.422 90 A N -0.946 121.755 122.820 -0.199 0.000 1.857 90 A HA 0.399 4.723 4.320 0.006 0.000 0.198 90 A C 1.114 178.729 177.584 0.051 0.000 1.775 90 A CA 0.213 52.235 52.037 -0.024 0.000 1.281 90 A CB -0.410 18.627 19.000 0.063 0.000 1.355 90 A HN 0.289 nan 8.150 nan 0.000 0.417 91 G N 1.022 109.909 108.800 0.145 0.000 2.484 91 G HA2 0.397 4.361 3.960 0.006 0.000 0.235 91 G HA3 0.397 4.361 3.960 0.006 0.000 0.235 91 G C -0.283 174.648 174.900 0.052 0.000 1.282 91 G CA 0.701 45.876 45.100 0.124 0.000 0.857 91 G HN 1.128 nan 8.290 nan 0.000 0.571 92 N N -0.880 117.832 118.700 0.020 0.000 3.227 92 N HA 0.303 5.046 4.740 0.006 0.000 0.241 92 N C -0.218 175.227 175.510 -0.108 0.000 1.480 92 N CA -0.916 52.120 53.050 -0.024 0.000 0.886 92 N CB 0.813 39.274 38.487 -0.044 0.000 1.406 92 N HN 0.246 nan 8.380 nan 0.000 0.514 93 L N -1.571 119.592 121.223 -0.100 0.000 2.902 93 L HA 0.458 4.802 4.340 0.006 0.000 0.254 93 L C 1.311 178.083 176.870 -0.164 0.000 1.115 93 L CA 0.380 55.095 54.840 -0.209 0.000 0.947 93 L CB 0.658 42.680 42.059 -0.062 0.000 1.369 93 L HN 0.902 nan 8.230 nan 0.000 0.538 94 G N -0.011 108.777 108.800 -0.021 0.000 3.523 94 G HA2 0.429 4.392 3.960 0.006 0.000 0.270 94 G HA3 0.429 4.392 3.960 0.006 0.000 0.270 94 G C 0.387 175.274 174.900 -0.021 0.000 1.134 94 G CA 0.532 45.661 45.100 0.049 0.000 0.825 94 G HN 0.332 nan 8.290 nan 0.000 0.534 95 G N -0.963 107.787 108.800 -0.083 0.000 3.264 95 G HA2 0.734 4.698 3.960 0.006 0.000 0.168 95 G HA3 0.734 4.698 3.960 0.006 0.000 0.168 95 G C -0.224 174.606 174.900 -0.117 0.000 1.145 95 G CA -0.149 44.895 45.100 -0.093 0.000 0.855 95 G HN 0.744 nan 8.290 nan 0.000 0.629 96 G N -2.835 105.885 108.800 -0.134 0.000 2.600 96 G HA2 0.741 4.705 3.960 0.006 0.000 0.293 96 G HA3 0.741 4.705 3.960 0.006 0.000 0.293 96 G C -0.574 174.086 174.900 -0.400 0.000 1.408 96 G CA 0.409 45.416 45.100 -0.155 0.000 0.782 96 G HN 1.811 nan 8.290 nan 0.000 0.482 97 G N -1.826 106.360 108.800 -1.024 0.000 2.348 97 G HA2 0.646 4.609 3.960 0.006 0.000 0.296 97 G HA3 0.646 4.609 3.960 0.006 0.000 0.296 97 G C -1.894 171.802 174.900 -2.008 0.000 1.258 97 G CA -0.542 43.745 45.100 -1.356 0.000 0.868 97 G HN 0.720 nan 8.290 nan 0.000 0.488 101 I N 4.242 124.756 120.570 -0.093 0.000 2.466 101 I HA 0.598 4.771 4.170 0.006 0.000 0.289 101 I C -0.505 175.482 176.117 -0.216 0.000 1.026 101 I CA -0.641 60.557 61.300 -0.170 0.000 1.078 101 I CB 2.039 39.848 38.000 -0.319 0.000 1.249 101 I HN 0.597 nan 8.210 nan 0.000 0.429 102 R N 4.522 124.918 120.500 -0.174 0.000 2.435 102 R HA 0.497 4.840 4.340 0.006 0.000 0.308 102 R C -0.932 175.285 176.300 -0.137 0.000 0.975 102 R CA -0.305 55.686 56.100 -0.183 0.000 0.867 102 R CB 1.536 31.733 30.300 -0.170 0.000 1.171 102 R HN 0.703 nan 8.270 nan 0.000 0.470 103 S N 2.905 118.522 115.700 -0.138 0.000 2.593 103 S HA 0.021 4.494 4.470 0.006 0.000 0.269 103 S C 1.067 175.636 174.600 -0.053 0.000 1.334 103 S CA -0.584 57.570 58.200 -0.077 0.000 1.015 103 S CB 1.233 64.406 63.200 -0.046 0.000 0.912 103 S HN 0.721 nan 8.310 nan 0.000 0.541 104 K N 1.672 122.056 120.400 -0.027 0.000 2.280 104 K HA -0.163 4.161 4.320 0.006 0.000 0.202 104 K C 1.027 177.617 176.600 -0.016 0.000 1.047 104 K CA 1.546 57.822 56.287 -0.017 0.000 0.942 104 K CB -0.427 32.069 32.500 -0.006 0.000 0.739 104 K HN 0.610 nan 8.250 nan 0.000 0.457 105 N N 0.529 119.219 118.700 -0.016 0.000 2.398 105 N HA -0.017 4.726 4.740 0.006 0.000 0.188 105 N C 1.154 176.650 175.510 -0.024 0.000 1.122 105 N CA 1.065 54.108 53.050 -0.012 0.000 0.866 105 N CB 0.571 39.058 38.487 -0.000 0.000 0.970 105 N HN 0.483 nan 8.380 nan 0.000 0.462 106 G N 0.567 109.338 108.800 -0.047 0.000 2.254 106 G HA2 -0.296 3.668 3.960 0.006 0.000 0.225 106 G HA3 -0.296 3.668 3.960 0.006 0.000 0.225 106 G C -0.137 174.692 174.900 -0.118 0.000 1.003 106 G CA 0.036 45.092 45.100 -0.073 0.000 0.622 106 G HN 0.644 nan 8.290 nan 0.000 0.507 107 N N 1.556 120.203 118.700 -0.089 0.000 2.414 107 N HA 0.295 5.039 4.740 0.006 0.000 0.268 107 N C -0.668 174.733 175.510 -0.181 0.000 1.286 107 N CA 1.081 54.072 53.050 -0.098 0.000 0.896 107 N CB 0.200 38.666 38.487 -0.034 0.000 1.093 107 N HN 0.209 nan 8.380 nan 0.000 0.480 108 T N 2.590 117.004 114.554 -0.233 0.000 2.792 108 T HA 0.311 4.665 4.350 0.006 0.000 0.280 108 T C -0.241 174.341 174.700 -0.196 0.000 0.990 108 T CA -0.494 61.423 62.100 -0.306 0.000 0.960 108 T CB 1.787 70.287 68.868 -0.614 0.000 0.939 108 T HN 0.459 nan 8.240 nan 0.000 0.439 109 T N 1.160 115.604 114.554 -0.183 0.000 2.864 109 T HA 0.757 5.111 4.350 0.006 0.000 0.299 109 T C -1.632 173.021 174.700 -0.078 0.000 1.166 109 T CA -0.518 61.516 62.100 -0.109 0.000 1.007 109 T CB 1.390 70.204 68.868 -0.089 0.000 1.219 109 T HN 0.790 nan 8.240 nan 0.000 0.506 110 A N 3.088 125.891 122.820 -0.029 0.000 2.355 110 A HA 0.789 5.112 4.320 0.006 0.000 0.317 110 A C -1.021 176.605 177.584 0.070 0.000 1.094 110 A CA -0.680 51.357 52.037 0.001 0.000 0.764 110 A CB 0.816 19.784 19.000 -0.054 0.000 1.230 110 A HN 0.670 nan 8.150 nan 0.000 0.448 111 I N 2.456 123.121 120.570 0.159 0.000 2.362 111 I HA 0.265 4.439 4.170 0.006 0.000 0.289 111 I C -0.724 175.609 176.117 0.360 0.000 0.994 111 I CA -0.382 61.080 61.300 0.269 0.000 1.158 111 I CB 1.413 39.627 38.000 0.357 0.000 1.315 111 I HN 0.690 nan 8.210 nan 0.000 0.451 112 D N 7.443 128.023 120.400 0.300 0.000 2.396 112 D HA 0.262 4.906 4.640 0.006 0.000 0.225 112 D C -0.312 176.220 176.300 0.387 0.000 1.121 112 D CA -0.404 53.800 54.000 0.340 0.000 0.853 112 D CB 0.290 41.212 40.800 0.203 0.000 1.043 112 D HN 0.352 nan 8.370 nan 0.000 0.500 113 F N 2.067 122.159 119.950 0.237 0.000 2.818 113 F HA 0.482 5.012 4.527 0.005 0.000 0.369 113 F C 0.170 176.030 175.800 0.099 0.000 1.327 113 F CA -1.345 56.766 58.000 0.184 0.000 1.211 113 F CB -0.100 38.942 39.000 0.071 0.000 1.036 113 F HN 0.016 nan 8.300 nan 0.000 0.510 114 R N 1.862 122.371 120.500 0.015 0.000 2.594 114 R HA 0.283 4.627 4.340 0.006 0.000 0.272 114 R C 0.111 176.493 176.300 0.137 0.000 1.074 114 R CA -0.044 55.987 56.100 -0.114 0.000 1.105 114 R CB 0.497 30.770 30.300 -0.046 0.000 1.008 114 R HN 0.457 nan 8.270 nan 0.000 0.472 118 P HA 0.405 nan 4.420 nan 0.000 0.269 118 P C 1.229 178.566 177.300 0.061 0.000 1.217 118 P CA 0.471 63.615 63.100 0.074 0.000 0.783 118 P CB 0.725 32.459 31.700 0.056 0.000 0.898 119 A N 1.940 124.799 122.820 0.065 0.000 1.940 119 A HA -0.193 4.131 4.320 0.006 0.000 0.219 119 A C 1.558 179.164 177.584 0.037 0.000 1.176 119 A CA 1.612 53.684 52.037 0.059 0.000 0.631 119 A CB -0.684 18.351 19.000 0.057 0.000 0.814 119 A HN 0.429 nan 8.150 nan 0.000 0.446 120 K N 0.298 120.712 120.400 0.024 0.000 2.505 120 K HA 0.384 4.708 4.320 0.006 0.000 0.192 120 K C 0.511 177.100 176.600 -0.018 0.000 1.025 120 K CA 0.508 56.798 56.287 0.004 0.000 1.086 120 K CB -0.341 32.159 32.500 -0.001 0.000 0.840 120 K HN 0.445 nan 8.250 nan 0.000 0.514 121 A N 1.123 123.935 122.820 -0.013 0.000 2.462 121 A HA 0.340 4.663 4.320 0.006 0.000 0.243 121 A C 0.357 177.910 177.584 -0.051 0.000 1.076 121 A CA -0.048 51.962 52.037 -0.045 0.000 0.773 121 A CB -0.053 18.937 19.000 -0.017 0.000 1.010 121 A HN 0.325 nan 8.150 nan 0.000 0.493 122 T N -0.618 113.879 114.554 -0.094 0.000 2.907 122 T HA 0.477 4.831 4.350 0.006 0.000 0.292 122 T C 0.912 175.566 174.700 -0.076 0.000 1.043 122 T CA -0.744 61.313 62.100 -0.071 0.000 1.003 122 T CB 1.497 70.322 68.868 -0.072 0.000 1.084 122 T HN 0.678 nan 8.240 nan 0.000 0.483 123 R N 0.383 120.863 120.500 -0.034 0.000 2.133 123 R HA -0.110 4.233 4.340 0.006 0.000 0.247 123 R C -0.290 176.007 176.300 -0.006 0.000 1.151 123 R CA 1.788 57.883 56.100 -0.009 0.000 0.971 123 R CB -0.159 30.143 30.300 0.003 0.000 0.866 123 R HN 0.716 nan 8.270 nan 0.000 0.447 127 L N 1.872 123.163 121.223 0.113 0.000 2.289 127 L HA 0.427 4.771 4.340 0.006 0.000 0.285 127 L C 0.500 177.401 176.870 0.051 0.000 1.049 127 L CA -0.786 54.100 54.840 0.077 0.000 0.804 127 L CB 0.939 43.027 42.059 0.048 0.000 1.195 127 L HN 0.094 nan 8.230 nan 0.000 0.428 128 D N 0.668 121.097 120.400 0.048 0.000 2.206 128 D HA -0.055 4.589 4.640 0.006 0.000 0.272 128 D C 0.442 176.755 176.300 0.021 0.000 1.196 128 D CA -0.074 53.946 54.000 0.034 0.000 1.012 128 D CB 0.475 41.293 40.800 0.031 0.000 1.139 128 D HN 0.400 nan 8.370 nan 0.000 0.522 129 D N -1.536 118.873 120.400 0.016 0.000 2.213 129 D HA -0.080 4.563 4.640 0.006 0.000 0.205 129 D C 1.946 178.253 176.300 0.011 0.000 0.961 129 D CA 0.642 54.649 54.000 0.011 0.000 0.853 129 D CB -0.007 40.798 40.800 0.009 0.000 0.967 129 D HN 0.302 nan 8.370 nan 0.000 0.496 130 Q N -0.049 119.758 119.800 0.012 0.000 2.369 130 Q HA 0.078 4.422 4.340 0.006 0.000 0.206 130 Q C 1.499 177.507 176.000 0.012 0.000 0.963 130 Q CA 0.846 56.656 55.803 0.011 0.000 0.894 130 Q CB 0.212 28.956 28.738 0.010 0.000 0.965 130 Q HN 0.389 nan 8.270 nan 0.000 0.475 131 G N 0.748 109.558 108.800 0.016 0.000 2.159 131 G HA2 -0.181 3.783 3.960 0.006 0.000 0.227 131 G HA3 -0.181 3.783 3.960 0.006 0.000 0.227 131 G C -0.062 174.851 174.900 0.023 0.000 0.986 131 G CA -0.233 44.878 45.100 0.018 0.000 0.651 131 G HN 0.250 nan 8.290 nan 0.000 0.523 132 N N 1.328 120.043 118.700 0.024 0.000 2.443 132 N HA 0.466 5.209 4.740 0.006 0.000 0.295 132 N C -2.827 172.705 175.510 0.038 0.000 1.076 132 N CA -1.334 51.731 53.050 0.025 0.000 0.919 132 N CB 1.628 40.125 38.487 0.017 0.000 1.176 132 N HN -0.019 nan 8.380 nan 0.000 0.487 133 P HA -0.047 nan 4.420 nan 0.000 0.264 133 P C -0.478 176.850 177.300 0.047 0.000 1.183 133 P CA 0.333 63.468 63.100 0.058 0.000 0.763 133 P CB 0.439 32.159 31.700 0.034 0.000 0.807 134 D N 2.085 122.531 120.400 0.075 0.000 2.493 134 D HA 0.060 4.704 4.640 0.006 0.000 0.235 134 D C 1.148 177.462 176.300 0.023 0.000 1.117 134 D CA -0.165 53.869 54.000 0.057 0.000 0.930 134 D CB 0.224 41.076 40.800 0.087 0.000 1.010 134 D HN 0.188 nan 8.370 nan 0.000 0.514 135 S N 3.836 119.525 115.700 -0.018 0.000 2.389 135 S HA -0.308 4.165 4.470 0.006 0.000 0.231 135 S C 1.861 176.429 174.600 -0.054 0.000 1.052 135 S CA 1.010 59.173 58.200 -0.062 0.000 1.053 135 S CB -0.294 62.878 63.200 -0.047 0.000 0.886 135 S HN 0.452 nan 8.310 nan 0.000 0.456 136 K N 1.942 122.335 120.400 -0.011 0.000 2.113 136 K HA -0.169 4.155 4.320 0.006 0.000 0.208 136 K C 1.899 178.516 176.600 0.028 0.000 1.047 136 K CA 1.879 58.170 56.287 0.007 0.000 0.928 136 K CB -0.409 32.104 32.500 0.022 0.000 0.716 136 K HN 0.586 nan 8.250 nan 0.000 0.446 137 K N 0.407 120.846 120.400 0.064 0.000 2.103 137 K HA -0.033 4.291 4.320 0.006 0.000 0.204 137 K C 1.974 178.644 176.600 0.117 0.000 1.052 137 K CA 1.443 57.826 56.287 0.160 0.000 0.945 137 K CB -0.043 32.635 32.500 0.296 0.000 0.722 137 K HN 0.291 nan 8.250 nan 0.000 0.443 138 S N -0.027 115.549 115.700 -0.206 0.000 2.593 138 S HA 0.140 4.614 4.470 0.006 0.000 0.217 138 S C 1.465 175.884 174.600 -0.302 0.000 0.966 138 S CA 0.131 57.942 58.200 -0.648 0.000 0.914 138 S CB 0.027 62.494 63.200 -1.223 0.000 0.776 138 S HN 0.158 nan 8.310 nan 0.000 0.523 139 L N 0.327 121.465 121.223 -0.142 0.000 2.758 139 L HA 0.194 4.538 4.340 0.006 0.000 0.234 139 L C 2.079 178.921 176.870 -0.046 0.000 1.049 139 L CA 0.935 55.717 54.840 -0.095 0.000 0.908 139 L CB 0.235 42.245 42.059 -0.082 0.000 1.362 139 L HN 0.484 nan 8.230 nan 0.000 0.499 140 T N -3.964 110.585 114.554 -0.009 0.000 2.975 140 T HA 0.146 4.499 4.350 0.006 0.000 0.257 140 T C 0.837 175.573 174.700 0.060 0.000 1.003 140 T CA 0.214 62.330 62.100 0.025 0.000 0.932 140 T CB 0.178 69.071 68.868 0.042 0.000 1.087 140 T HN 0.166 nan 8.240 nan 0.000 0.512 141 S N 0.664 116.412 115.700 0.079 0.000 2.669 141 S HA 0.341 4.815 4.470 0.006 0.000 0.270 141 S C 0.615 175.280 174.600 0.108 0.000 1.225 141 S CA -0.410 57.879 58.200 0.148 0.000 0.991 141 S CB 0.589 63.893 63.200 0.172 0.000 0.987 141 S HN 0.261 nan 8.310 nan 0.000 0.552 142 H N 0.185 119.287 119.070 0.053 0.000 2.561 142 H HA 0.217 4.777 4.556 0.006 0.000 0.278 142 H C 1.166 176.528 175.328 0.056 0.000 1.014 142 H CA 0.999 57.063 56.048 0.028 0.000 1.211 142 H CB -0.474 29.296 29.762 0.013 0.000 1.365 142 H HN 0.422 nan 8.280 nan 0.000 0.594 143 L N -0.677 120.669 121.223 0.205 0.000 2.492 143 L HA 0.101 4.445 4.340 0.006 0.000 0.223 143 L C 2.137 179.195 176.870 0.313 0.000 1.132 143 L CA 0.459 55.424 54.840 0.209 0.000 0.850 143 L CB -0.082 42.096 42.059 0.197 0.000 0.966 143 L HN 0.268 nan 8.230 nan 0.000 0.454 144 A N -0.900 122.048 122.820 0.213 0.000 2.208 144 A HA 0.073 4.396 4.320 0.006 0.000 0.209 144 A C 1.134 178.759 177.584 0.068 0.000 1.161 144 A CA 0.194 52.303 52.037 0.120 0.000 0.782 144 A CB -0.115 18.879 19.000 -0.010 0.000 0.816 144 A HN 0.268 nan 8.150 nan 0.000 0.477 145 S N -0.006 115.734 115.700 0.067 0.000 2.525 145 S HA 0.539 5.013 4.470 0.006 0.000 0.278 145 S C 0.479 175.115 174.600 0.059 0.000 1.234 145 S CA -0.167 58.052 58.200 0.033 0.000 1.058 145 S CB 1.478 64.681 63.200 0.004 0.000 0.983 145 S HN 0.550 nan 8.310 nan 0.000 0.495 146 G N 1.029 109.854 108.800 0.042 0.000 2.461 146 G HA2 0.498 4.461 3.960 0.006 0.000 0.329 146 G HA3 0.498 4.461 3.960 0.006 0.000 0.329 146 G C -0.566 174.369 174.900 0.059 0.000 1.170 146 G CA -0.668 44.469 45.100 0.061 0.000 0.935 146 G HN 0.565 nan 8.290 nan 0.000 0.492 147 T N 3.022 117.634 114.554 0.097 0.000 2.817 147 T HA 0.272 4.625 4.350 0.006 0.000 0.295 147 T C -2.180 172.508 174.700 -0.020 0.000 0.958 147 T CA -0.270 61.890 62.100 0.100 0.000 1.157 147 T CB 0.965 69.964 68.868 0.218 0.000 0.898 147 T HN 0.184 nan 8.240 nan 0.000 0.536 148 P HA 0.178 nan 4.420 nan 0.000 0.265 148 P C 0.775 177.850 177.300 -0.376 0.000 1.193 148 P CA 0.089 63.138 63.100 -0.084 0.000 0.765 148 P CB 0.499 32.282 31.700 0.139 0.000 0.823 149 G N 1.287 109.849 108.800 -0.397 0.000 2.944 149 G HA2 -0.045 3.919 3.960 0.006 0.000 0.223 149 G HA3 -0.045 3.919 3.960 0.006 0.000 0.223 149 G C 1.187 176.014 174.900 -0.122 0.000 1.071 149 G CA 0.138 44.975 45.100 -0.438 0.000 0.806 149 G HN 0.345 nan 8.290 nan 0.000 0.538 150 T N 1.505 115.918 114.554 -0.235 0.000 2.624 150 T HA -0.194 4.160 4.350 0.006 0.000 0.268 150 T C 2.550 176.695 174.700 -0.926 0.000 1.041 150 T CA 1.790 63.495 62.100 -0.660 0.000 1.159 150 T CB -0.276 68.216 68.868 -0.627 0.000 0.863 150 T HN 0.043 nan 8.240 nan 0.000 0.434 151 V N 1.477 120.993 119.914 -0.663 0.000 2.343 151 V HA -0.180 3.943 4.120 0.006 0.000 0.247 151 V C 2.821 178.878 176.094 -0.061 0.000 1.051 151 V CA 1.732 63.800 62.300 -0.385 0.000 1.036 151 V CB -1.187 30.302 31.823 -0.556 0.000 0.654 151 V HN 0.559 nan 8.190 nan 0.000 0.451 152 A N 0.454 123.322 122.820 0.080 0.000 1.898 152 A HA -0.045 4.279 4.320 0.006 0.000 0.216 152 A C 2.434 180.005 177.584 -0.023 0.000 1.181 152 A CA 1.826 53.907 52.037 0.073 0.000 0.620 152 A CB -1.224 17.782 19.000 0.009 0.000 0.819 152 A HN 0.512 nan 8.150 nan 0.000 0.442 153 G N -0.971 107.705 108.800 -0.207 0.000 2.421 153 G HA2 -0.165 3.798 3.960 0.006 0.000 0.216 153 G HA3 -0.165 3.798 3.960 0.006 0.000 0.216 153 G C 1.314 176.056 174.900 -0.263 0.000 1.171 153 G CA 1.149 46.020 45.100 -0.382 0.000 0.775 153 G HN 0.365 nan 8.290 nan 0.000 0.543 154 F N 1.694 121.382 119.950 -0.436 0.000 2.186 154 F HA 0.019 4.549 4.527 0.005 0.000 0.299 154 F C 3.020 178.793 175.800 -0.045 0.000 1.090 154 F CA 0.838 58.706 58.000 -0.219 0.000 1.307 154 F CB -0.859 38.045 39.000 -0.159 0.000 1.019 154 F HN 0.105 nan 8.300 nan 0.000 0.489 155 S N 0.282 116.089 115.700 0.179 0.000 2.387 155 S HA -0.109 4.365 4.470 0.006 0.000 0.226 155 S C 2.241 176.896 174.600 0.091 0.000 1.026 155 S CA 0.581 58.861 58.200 0.134 0.000 0.972 155 S CB -0.515 62.763 63.200 0.129 0.000 0.814 155 S HN 0.361 nan 8.310 nan 0.000 0.477 156 L N 1.160 122.430 121.223 0.080 0.000 2.017 156 L HA -0.151 4.193 4.340 0.006 0.000 0.208 156 L C 2.435 179.364 176.870 0.098 0.000 1.073 156 L CA 1.547 56.430 54.840 0.071 0.000 0.745 156 L CB -0.569 41.539 42.059 0.081 0.000 0.894 156 L HN 0.346 nan 8.230 nan 0.000 0.432 157 A N -0.241 122.668 122.820 0.148 0.000 1.855 157 A HA -0.232 4.091 4.320 0.006 0.000 0.215 157 A C 2.151 179.835 177.584 0.166 0.000 1.191 157 A CA 1.779 53.949 52.037 0.221 0.000 0.613 157 A CB -0.939 18.183 19.000 0.203 0.000 0.829 157 A HN 0.454 nan 8.150 nan 0.000 0.442 158 L N 0.165 121.454 121.223 0.109 0.000 2.012 158 L HA -0.205 4.138 4.340 0.006 0.000 0.210 158 L C 1.730 178.622 176.870 0.036 0.000 1.073 158 L CA 2.570 57.451 54.840 0.068 0.000 0.748 158 L CB -0.595 41.498 42.059 0.058 0.000 0.891 158 L HN 0.366 nan 8.230 nan 0.000 0.431 159 D N -0.655 119.758 120.400 0.022 0.000 2.117 159 D HA -0.212 4.432 4.640 0.006 0.000 0.197 159 D C 2.131 178.387 176.300 -0.073 0.000 0.987 159 D CA 1.433 55.423 54.000 -0.016 0.000 0.829 159 D CB -0.031 40.763 40.800 -0.010 0.000 0.961 159 D HN 0.393 nan 8.370 nan 0.000 0.460 160 K N -0.941 119.378 120.400 -0.136 0.000 2.166 160 K HA -0.042 4.281 4.320 0.006 0.000 0.201 160 K C 1.045 177.353 176.600 -0.486 0.000 1.052 160 K CA 0.604 56.671 56.287 -0.366 0.000 0.969 160 K CB 0.211 32.374 32.500 -0.562 0.000 0.761 160 K HN 0.111 nan 8.250 nan 0.000 0.459 161 Y N -0.550 119.757 120.300 0.011 0.000 2.445 161 Y HA 0.329 4.882 4.550 0.005 0.000 0.247 161 Y C 0.993 176.893 175.900 0.000 0.000 1.129 161 Y CA -0.311 57.792 58.100 0.005 0.000 1.251 161 Y CB 0.823 39.288 38.460 0.008 0.000 1.176 161 Y HN 0.018 nan 8.280 nan 0.000 0.522 162 G N 0.093 108.956 108.800 0.105 0.000 2.532 162 G HA2 0.509 4.473 3.960 0.006 0.000 0.291 162 G HA3 0.509 4.473 3.960 0.006 0.000 0.291 162 G C -0.140 174.778 174.900 0.029 0.000 1.349 162 G CA 0.100 45.236 45.100 0.061 0.000 1.038 162 G HN 0.093 nan 8.290 nan 0.000 0.518 166 L N 2.626 123.822 121.223 -0.046 0.000 2.043 166 L HA -0.244 4.100 4.340 0.006 0.000 0.212 166 L C 2.012 178.801 176.870 -0.134 0.000 1.075 166 L CA 3.099 57.891 54.840 -0.080 0.000 0.752 166 L CB -0.995 41.031 42.059 -0.056 0.000 0.891 166 L HN 0.715 nan 8.230 nan 0.000 0.432 167 N N -0.838 117.798 118.700 -0.108 0.000 2.205 167 N HA -0.286 4.458 4.740 0.006 0.000 0.186 167 N C 1.776 177.223 175.510 -0.106 0.000 1.015 167 N CA 1.660 54.636 53.050 -0.123 0.000 0.862 167 N CB -0.444 37.983 38.487 -0.100 0.000 0.986 167 N HN 0.334 nan 8.380 nan 0.000 0.429 168 K N 0.569 120.922 120.400 -0.079 0.000 2.103 168 K HA -0.007 4.317 4.320 0.006 0.000 0.204 168 K C 1.690 178.252 176.600 -0.062 0.000 1.052 168 K CA 1.326 57.580 56.287 -0.056 0.000 0.945 168 K CB -0.254 32.222 32.500 -0.040 0.000 0.722 168 K HN 0.290 nan 8.250 nan 0.000 0.443 169 V N -2.311 117.549 119.914 -0.089 0.000 3.306 169 V HA 0.050 4.173 4.120 0.006 0.000 0.264 169 V C 1.682 177.690 176.094 -0.143 0.000 1.149 169 V CA 0.825 63.070 62.300 -0.091 0.000 1.143 169 V CB 0.183 31.956 31.823 -0.083 0.000 0.767 169 V HN 0.023 nan 8.190 nan 0.000 0.476 170 V N 0.007 119.783 119.914 -0.230 0.000 2.992 170 V HA -0.073 4.051 4.120 0.006 0.000 0.250 170 V C 2.547 178.602 176.094 -0.066 0.000 1.090 170 V CA 1.525 63.638 62.300 -0.312 0.000 1.101 170 V CB 0.121 31.649 31.823 -0.491 0.000 0.743 170 V HN 0.584 nan 8.190 nan 0.000 0.468 171 Q N 1.086 120.870 119.800 -0.026 0.000 2.096 171 Q HA -0.207 4.136 4.340 0.006 0.000 0.208 171 Q C -0.230 175.854 176.000 0.139 0.000 0.993 171 Q CA 2.658 58.514 55.803 0.089 0.000 0.862 171 Q CB -1.466 27.300 28.738 0.048 0.000 0.915 171 Q HN 0.435 nan 8.270 nan 0.000 0.416 172 P HA -0.138 nan 4.420 nan 0.000 0.215 172 P C 0.700 178.044 177.300 0.074 0.000 1.153 172 P CA 2.152 65.288 63.100 0.060 0.000 0.853 172 P CB -0.332 31.386 31.700 0.030 0.000 0.788 173 A N -1.110 121.770 122.820 0.101 0.000 1.898 173 A HA -0.200 4.123 4.320 0.006 0.000 0.216 173 A C 2.096 179.774 177.584 0.156 0.000 1.181 173 A CA 1.303 53.418 52.037 0.130 0.000 0.620 173 A CB -1.842 17.282 19.000 0.207 0.000 0.819 173 A HN 0.149 nan 8.150 nan 0.000 0.442 174 F N 1.014 120.989 119.950 0.042 0.000 2.095 174 F HA -0.181 4.349 4.527 0.006 0.000 0.298 174 F C 2.075 177.906 175.800 0.051 0.000 1.104 174 F CA 2.194 60.220 58.000 0.042 0.000 1.232 174 F CB -0.306 38.701 39.000 0.011 0.000 0.987 174 F HN 0.136 nan 8.300 nan 0.000 0.475 175 K N 0.275 120.567 120.400 -0.180 0.000 2.057 175 K HA -0.145 4.179 4.320 0.006 0.000 0.207 175 K C 2.185 178.693 176.600 -0.154 0.000 1.049 175 K CA 1.771 57.902 56.287 -0.260 0.000 0.931 175 K CB -0.489 31.979 32.500 -0.053 0.000 0.714 175 K HN 0.355 nan 8.250 nan 0.000 0.440 176 L N 0.465 121.668 121.223 -0.034 0.000 2.083 176 L HA -0.213 4.131 4.340 0.006 0.000 0.209 176 L C 2.565 179.506 176.870 0.117 0.000 1.083 176 L CA 1.169 56.048 54.840 0.065 0.000 0.752 176 L CB -0.525 41.559 42.059 0.040 0.000 0.899 176 L HN 0.228 nan 8.230 nan 0.000 0.433 177 A N -0.199 122.642 122.820 0.035 0.000 1.872 177 A HA -0.198 4.126 4.320 0.006 0.000 0.214 177 A C 2.450 179.994 177.584 -0.066 0.000 1.187 177 A CA 1.433 53.497 52.037 0.045 0.000 0.614 177 A CB -0.478 18.561 19.000 0.065 0.000 0.826 177 A HN 0.304 nan 8.150 nan 0.000 0.442 178 R N -0.465 119.885 120.500 -0.250 0.000 2.066 178 R HA -0.125 4.218 4.340 0.006 0.000 0.232 178 R C 0.822 177.025 176.300 -0.162 0.000 1.131 178 R CA 1.802 57.733 56.100 -0.282 0.000 0.955 178 R CB -0.193 29.741 30.300 -0.609 0.000 0.851 178 R HN 0.427 nan 8.270 nan 0.000 0.432 179 D N -0.721 119.595 120.400 -0.140 0.000 2.354 179 D HA 0.145 4.788 4.640 0.006 0.000 0.209 179 D C 0.757 177.040 176.300 -0.028 0.000 1.015 179 D CA 1.014 54.972 54.000 -0.071 0.000 0.867 179 D CB 0.564 41.330 40.800 -0.058 0.000 0.933 179 D HN 0.474 nan 8.370 nan 0.000 0.520 180 G N 1.025 109.830 108.800 0.008 0.000 2.781 180 G HA2 -0.045 3.919 3.960 0.006 0.000 0.683 180 G HA3 -0.045 3.919 3.960 0.006 0.000 0.683 180 G C -0.498 174.482 174.900 0.132 0.000 1.390 180 G CA -0.386 44.724 45.100 0.017 0.000 0.850 180 G HN 0.275 nan 8.290 nan 0.000 0.557 181 F N -1.850 118.101 119.950 0.001 0.000 2.662 181 F HA 0.811 5.341 4.527 0.006 0.000 0.312 181 F C -0.271 175.539 175.800 0.018 0.000 1.113 181 F CA -2.045 55.962 58.000 0.012 0.000 0.951 181 F CB 1.030 40.045 39.000 0.025 0.000 1.344 181 F HN 0.528 nan 8.300 nan 0.000 0.462 182 I N 3.159 123.823 120.570 0.157 0.000 2.471 182 I HA 0.181 4.355 4.170 0.006 0.000 0.286 182 I C 0.143 176.334 176.117 0.124 0.000 1.079 182 I CA -0.626 60.708 61.300 0.057 0.000 1.398 182 I CB 1.038 39.084 38.000 0.078 0.000 1.403 182 I HN 0.441 nan 8.210 nan 0.000 0.530 183 V N 8.165 128.077 119.914 -0.003 0.000 2.479 183 V HA 0.008 4.131 4.120 0.006 0.000 0.281 183 V C 0.644 176.793 176.094 0.093 0.000 1.031 183 V CA -0.404 61.933 62.300 0.062 0.000 1.038 183 V CB 0.242 32.056 31.823 -0.014 0.000 0.981 183 V HN 0.907 nan 8.190 nan 0.000 0.478 184 N N 3.519 122.303 118.700 0.140 0.000 2.566 184 N HA 0.216 4.959 4.740 0.006 0.000 0.299 184 N C 0.646 176.202 175.510 0.077 0.000 1.277 184 N CA -0.686 52.424 53.050 0.101 0.000 0.965 184 N CB 0.355 38.909 38.487 0.111 0.000 1.142 184 N HN 0.433 nan 8.380 nan 0.000 0.596 185 D N -0.695 119.743 120.400 0.063 0.000 2.117 185 D HA -0.134 4.510 4.640 0.006 0.000 0.197 185 D C 1.670 178.008 176.300 0.063 0.000 0.987 185 D CA 1.805 55.835 54.000 0.050 0.000 0.829 185 D CB -0.274 40.551 40.800 0.042 0.000 0.961 185 D HN 0.653 nan 8.370 nan 0.000 0.460 186 A N 1.344 124.215 122.820 0.084 0.000 1.865 186 A HA -0.181 4.143 4.320 0.006 0.000 0.217 186 A C 2.186 179.837 177.584 0.111 0.000 1.191 186 A CA 1.105 53.206 52.037 0.106 0.000 0.623 186 A CB -0.834 18.246 19.000 0.133 0.000 0.826 186 A HN 0.208 nan 8.150 nan 0.000 0.444 187 L N -0.298 121.001 121.223 0.127 0.000 2.046 187 L HA -0.050 4.293 4.340 0.006 0.000 0.208 187 L C 2.724 179.637 176.870 0.072 0.000 1.077 187 L CA 2.172 57.081 54.840 0.115 0.000 0.747 187 L CB -1.006 41.165 42.059 0.185 0.000 0.896 187 L HN 0.384 nan 8.230 nan 0.000 0.432 188 A N -0.572 122.282 122.820 0.055 0.000 1.865 188 A HA -0.253 4.071 4.320 0.006 0.000 0.217 188 A C 2.003 179.587 177.584 0.001 0.000 1.191 188 A CA 2.071 54.114 52.037 0.009 0.000 0.623 188 A CB -0.996 18.004 19.000 -0.000 0.000 0.826 188 A HN 0.527 nan 8.150 nan 0.000 0.444 189 D N 0.147 120.560 120.400 0.022 0.000 2.117 189 D HA -0.115 4.528 4.640 0.006 0.000 0.197 189 D C 1.396 177.718 176.300 0.037 0.000 0.987 189 D CA 1.397 55.407 54.000 0.018 0.000 0.829 189 D CB -0.430 40.390 40.800 0.034 0.000 0.961 189 D HN 0.410 nan 8.370 nan 0.000 0.460 190 D N 0.056 120.511 120.400 0.092 0.000 2.144 190 D HA -0.047 4.597 4.640 0.006 0.000 0.200 190 D C 2.374 178.757 176.300 0.138 0.000 0.978 190 D CA 0.252 54.362 54.000 0.183 0.000 0.833 190 D CB -0.173 40.718 40.800 0.152 0.000 0.961 190 D HN 0.218 nan 8.370 nan 0.000 0.470 191 L N 0.448 121.712 121.223 0.069 0.000 2.046 191 L HA -0.199 4.145 4.340 0.006 0.000 0.208 191 L C 2.397 179.319 176.870 0.087 0.000 1.077 191 L CA 1.062 55.950 54.840 0.080 0.000 0.747 191 L CB -0.236 41.830 42.059 0.010 0.000 0.896 191 L HN -0.049 nan 8.230 nan 0.000 0.432 192 K N -0.346 120.048 120.400 -0.010 0.000 2.025 192 K HA -0.117 4.206 4.320 0.006 0.000 0.207 192 K C 1.948 178.537 176.600 -0.017 0.000 1.049 192 K CA 1.958 58.226 56.287 -0.031 0.000 0.933 192 K CB -0.381 32.077 32.500 -0.069 0.000 0.714 192 K HN 0.139 nan 8.250 nan 0.000 0.438 193 T N -0.477 114.018 114.554 -0.098 0.000 2.706 193 T HA -0.043 4.310 4.350 0.006 0.000 0.255 193 T C 1.576 176.084 174.700 -0.321 0.000 1.048 193 T CA 1.633 63.558 62.100 -0.292 0.000 1.153 193 T CB -0.442 68.093 68.868 -0.555 0.000 0.865 193 T HN 0.159 nan 8.240 nan 0.000 0.414 194 Y N 0.939 121.257 120.300 0.029 0.000 2.397 194 Y HA 0.294 4.848 4.550 0.006 0.000 0.292 194 Y C 2.745 178.665 175.900 0.034 0.000 1.115 194 Y CA 0.156 58.265 58.100 0.015 0.000 1.208 194 Y CB -0.917 37.533 38.460 -0.016 0.000 1.046 194 Y HN 0.264 nan 8.280 nan 0.000 0.552 195 G N -0.581 108.348 108.800 0.215 0.000 2.422 195 G HA2 -0.233 3.730 3.960 0.006 0.000 0.218 195 G HA3 -0.233 3.730 3.960 0.006 0.000 0.218 195 G C 1.818 176.857 174.900 0.232 0.000 1.146 195 G CA 1.236 46.469 45.100 0.222 0.000 0.769 195 G HN 0.343 nan 8.290 nan 0.000 0.547 196 S N 0.672 116.575 115.700 0.339 0.000 2.419 196 S HA -0.117 4.357 4.470 0.006 0.000 0.235 196 S C 2.056 176.683 174.600 0.044 0.000 1.019 196 S CA 1.409 59.775 58.200 0.277 0.000 0.982 196 S CB -0.188 63.170 63.200 0.264 0.000 0.789 196 S HN 0.638 nan 8.310 nan 0.000 0.490 197 E N 0.244 120.468 120.200 0.040 0.000 2.285 197 E HA -0.045 4.309 4.350 0.006 0.000 0.194 197 E C 1.806 178.389 176.600 -0.028 0.000 0.997 197 E CA 1.251 57.654 56.400 0.005 0.000 0.845 197 E CB 0.103 29.822 29.700 0.031 0.000 0.782 197 E HN 0.624 nan 8.360 nan 0.000 0.491 198 V N -3.703 116.186 119.914 -0.041 0.000 3.161 198 V HA 0.069 4.192 4.120 0.006 0.000 0.228 198 V C 1.876 177.943 176.094 -0.045 0.000 1.415 198 V CA -0.219 62.065 62.300 -0.027 0.000 1.285 198 V CB -0.440 31.401 31.823 0.030 0.000 1.100 198 V HN 0.049 nan 8.190 nan 0.000 0.478 199 L N 1.586 122.739 121.223 -0.117 0.000 1.989 199 L HA -0.016 4.327 4.340 0.006 0.000 0.211 199 L C 0.100 176.762 176.870 -0.347 0.000 1.071 199 L CA 2.536 57.288 54.840 -0.148 0.000 0.749 199 L CB -1.876 40.110 42.059 -0.121 0.000 0.890 199 L HN 0.361 nan 8.230 nan 0.000 0.431 200 P HA -0.110 nan 4.420 nan 0.000 0.234 200 P C 0.322 177.376 177.300 -0.410 0.000 1.167 200 P CA 1.106 63.742 63.100 -0.774 0.000 0.763 200 P CB -0.139 30.907 31.700 -1.090 0.000 0.835 201 N N -0.350 118.129 118.700 -0.368 0.000 2.314 201 N HA 0.008 4.752 4.740 0.006 0.000 0.200 201 N C -0.023 175.077 175.510 -0.683 0.000 1.135 201 N CA 0.396 53.179 53.050 -0.445 0.000 0.835 201 N CB -0.125 38.093 38.487 -0.450 0.000 0.989 201 N HN 0.396 nan 8.380 nan 0.000 0.478 202 H N -0.175 118.841 119.070 -0.090 0.000 3.018 202 H HA 0.178 4.737 4.556 0.006 0.000 0.334 202 H C 0.543 175.851 175.328 -0.034 0.000 0.983 202 H CA -0.409 55.619 56.048 -0.034 0.000 1.363 202 H CB 1.632 31.385 29.762 -0.014 0.000 1.668 202 H HN 0.025 nan 8.280 nan 0.000 0.513 203 E N 1.982 122.223 120.200 0.068 0.000 2.086 203 E HA -0.266 4.088 4.350 0.006 0.000 0.200 203 E C 1.489 178.119 176.600 0.050 0.000 1.012 203 E CA 2.012 58.435 56.400 0.038 0.000 0.812 203 E CB 0.113 29.832 29.700 0.031 0.000 0.743 203 E HN 0.723 nan 8.360 nan 0.000 0.453 204 N N -0.032 118.709 118.700 0.069 0.000 2.244 204 N HA -0.097 4.647 4.740 0.006 0.000 0.183 204 N C 1.852 177.398 175.510 0.060 0.000 1.016 204 N CA 1.092 54.172 53.050 0.050 0.000 0.866 204 N CB -0.070 38.444 38.487 0.045 0.000 0.980 204 N HN -0.102 nan 8.380 nan 0.000 0.430 205 S N 1.094 116.862 115.700 0.112 0.000 2.368 205 S HA -0.110 4.364 4.470 0.006 0.000 0.224 205 S C 1.805 176.520 174.600 0.191 0.000 1.029 205 S CA 0.784 59.099 58.200 0.191 0.000 0.988 205 S CB -0.237 63.092 63.200 0.213 0.000 0.838 205 S HN 0.380 nan 8.310 nan 0.000 0.462 206 K N 1.585 122.036 120.400 0.086 0.000 2.097 206 K HA -0.026 4.298 4.320 0.006 0.000 0.206 206 K C 2.131 178.806 176.600 0.126 0.000 1.049 206 K CA 1.113 57.432 56.287 0.053 0.000 0.933 206 K CB -0.336 32.117 32.500 -0.078 0.000 0.717 206 K HN 0.300 nan 8.250 nan 0.000 0.442 207 A N 0.777 123.631 122.820 0.058 0.000 2.070 207 A HA -0.102 4.221 4.320 0.006 0.000 0.220 207 A C 1.898 179.466 177.584 -0.026 0.000 1.159 207 A CA 1.263 53.316 52.037 0.028 0.000 0.656 207 A CB -0.370 18.633 19.000 0.005 0.000 0.800 207 A HN 0.353 nan 8.150 nan 0.000 0.453 208 I N -2.978 117.529 120.570 -0.106 0.000 2.729 208 I HA 0.014 4.188 4.170 0.006 0.000 0.256 208 I C 1.552 177.433 176.117 -0.394 0.000 1.115 208 I CA 0.735 61.818 61.300 -0.361 0.000 1.446 208 I CB -0.065 37.504 38.000 -0.718 0.000 1.176 208 I HN 0.253 nan 8.210 nan 0.000 0.446 209 F N -0.743 119.319 119.950 0.186 0.000 2.746 209 F HA 0.134 4.665 4.527 0.006 0.000 0.297 209 F C 0.940 176.969 175.800 0.382 0.000 1.113 209 F CA -0.206 57.949 58.000 0.259 0.000 1.367 209 F CB -0.067 39.125 39.000 0.320 0.000 1.111 209 F HN 0.002 nan 8.300 nan 0.000 0.590 210 W N 1.374 122.746 121.300 0.120 0.000 2.578 210 W HA 0.487 5.150 4.660 0.006 0.000 0.346 210 W C -0.265 176.268 176.519 0.023 0.000 1.075 210 W CA -0.951 56.437 57.345 0.072 0.000 1.233 210 W CB 1.648 31.147 29.460 0.064 0.000 1.358 210 W HN -0.403 nan 8.180 nan 0.000 0.574 211 K N 2.097 122.515 120.400 0.031 0.000 2.535 211 K HA 0.096 4.419 4.320 0.006 0.000 0.251 211 K C -0.545 176.045 176.600 -0.016 0.000 0.942 211 K CA -0.319 55.971 56.287 0.006 0.000 0.798 211 K CB 1.324 33.796 32.500 -0.047 0.000 1.267 211 K HN 0.635 nan 8.250 nan 0.000 0.434 212 E N 2.105 122.319 120.200 0.023 0.000 2.360 212 E HA -0.272 4.082 4.350 0.006 0.000 0.238 212 E C 0.489 177.110 176.600 0.036 0.000 1.186 212 E CA 0.898 57.309 56.400 0.018 0.000 0.719 212 E CB -1.444 28.249 29.700 -0.012 0.000 1.236 212 E HN 1.120 nan 8.360 nan 0.000 0.386 213 G N -0.836 108.032 108.800 0.113 0.000 2.189 213 G HA2 -0.343 3.621 3.960 0.006 0.000 0.267 213 G HA3 -0.343 3.621 3.960 0.006 0.000 0.267 213 G C 0.045 175.043 174.900 0.164 0.000 0.975 213 G CA 0.883 46.097 45.100 0.189 0.000 0.644 213 G HN 0.307 nan 8.290 nan 0.000 0.537 214 E N 0.141 120.267 120.200 -0.123 0.000 2.369 214 E HA 0.460 4.813 4.350 0.006 0.000 0.270 214 E C -2.666 173.244 176.600 -1.150 0.000 0.909 214 E CA -1.807 54.320 56.400 -0.454 0.000 0.775 214 E CB 2.544 32.094 29.700 -0.250 0.000 1.270 214 E HN 0.129 nan 8.360 nan 0.000 0.445 215 P HA 0.108 nan 4.420 nan 0.000 0.272 215 P C 0.191 177.098 177.300 -0.656 0.000 1.230 215 P CA -0.190 61.924 63.100 -1.644 0.000 0.788 215 P CB 0.753 31.634 31.700 -1.365 0.000 0.949 216 L N 1.886 122.885 121.223 -0.372 0.000 2.514 216 L HA 0.031 4.375 4.340 0.006 0.000 0.280 216 L C 1.325 178.097 176.870 -0.164 0.000 1.223 216 L CA 0.513 55.242 54.840 -0.186 0.000 0.864 216 L CB -0.192 41.821 42.059 -0.077 0.000 1.118 216 L HN 0.290 nan 8.230 nan 0.000 0.494 217 K N 2.716 123.041 120.400 -0.125 0.000 2.185 217 K HA 0.319 4.642 4.320 0.006 0.000 0.240 217 K C -0.543 176.024 176.600 -0.055 0.000 0.983 217 K CA -1.058 55.174 56.287 -0.092 0.000 0.873 217 K CB 1.109 33.556 32.500 -0.088 0.000 1.118 217 K HN 0.344 nan 8.250 nan 0.000 0.441 218 K N 0.130 120.510 120.400 -0.033 0.000 2.524 218 K HA 0.009 4.332 4.320 0.006 0.000 0.279 218 K C 0.742 177.332 176.600 -0.016 0.000 0.993 218 K CA 1.574 57.855 56.287 -0.010 0.000 1.030 218 K CB -0.133 32.367 32.500 0.001 0.000 0.891 218 K HN 0.761 nan 8.250 nan 0.000 0.488 219 G N 3.055 111.850 108.800 -0.008 0.000 2.284 219 G HA2 -0.217 3.747 3.960 0.006 0.000 0.230 219 G HA3 -0.217 3.747 3.960 0.006 0.000 0.230 219 G C -0.155 174.726 174.900 -0.032 0.000 1.021 219 G CA 0.169 45.261 45.100 -0.014 0.000 0.619 219 G HN 0.719 nan 8.290 nan 0.000 0.510 220 D N 1.238 121.608 120.400 -0.050 0.000 2.361 220 D HA 0.503 5.147 4.640 0.006 0.000 0.239 220 D C 0.418 176.656 176.300 -0.103 0.000 1.200 220 D CA 0.778 54.735 54.000 -0.072 0.000 0.915 220 D CB 0.822 41.572 40.800 -0.083 0.000 1.170 220 D HN 0.125 nan 8.370 nan 0.000 0.444 221 T N 1.352 115.834 114.554 -0.120 0.000 2.794 221 T HA 0.374 4.727 4.350 0.006 0.000 0.280 221 T C -0.334 174.222 174.700 -0.240 0.000 0.987 221 T CA -0.585 61.411 62.100 -0.174 0.000 0.993 221 T CB 0.863 69.661 68.868 -0.116 0.000 0.939 221 T HN 0.084 nan 8.240 nan 0.000 0.449 222 L N 5.765 126.727 121.223 -0.435 0.000 2.276 222 L HA 0.639 4.983 4.340 0.006 0.000 0.286 222 L C -0.965 175.689 176.870 -0.360 0.000 1.024 222 L CA -0.413 54.166 54.840 -0.434 0.000 0.826 222 L CB 0.715 42.413 42.059 -0.602 0.000 1.211 222 L HN 0.399 nan 8.230 nan 0.000 0.422 223 V N 5.441 125.235 119.914 -0.200 0.000 2.435 223 V HA 0.464 4.587 4.120 0.006 0.000 0.290 223 V C -0.224 175.805 176.094 -0.108 0.000 1.030 223 V CA -0.464 61.763 62.300 -0.121 0.000 0.881 223 V CB 1.650 33.416 31.823 -0.095 0.000 0.983 223 V HN 0.752 nan 8.190 nan 0.000 0.445 224 Q N 3.086 122.854 119.800 -0.055 0.000 2.907 224 Q HA 0.444 4.788 4.340 0.006 0.000 0.262 224 Q C 0.946 176.936 176.000 -0.016 0.000 0.997 224 Q CA -0.251 55.522 55.803 -0.050 0.000 0.797 224 Q CB 1.504 30.247 28.738 0.008 0.000 1.228 224 Q HN 0.916 nan 8.270 nan 0.000 0.466 225 A N 1.694 124.497 122.820 -0.029 0.000 1.908 225 A HA -0.246 4.077 4.320 0.006 0.000 0.218 225 A C 1.641 179.243 177.584 0.031 0.000 1.181 225 A CA 1.722 53.757 52.037 -0.003 0.000 0.627 225 A CB -0.121 18.873 19.000 -0.010 0.000 0.818 225 A HN 0.474 nan 8.150 nan 0.000 0.445 226 N N -0.419 118.293 118.700 0.020 0.000 2.142 226 N HA -0.104 4.639 4.740 0.006 0.000 0.186 226 N C 1.536 177.089 175.510 0.072 0.000 1.023 226 N CA 1.334 54.407 53.050 0.039 0.000 0.852 226 N CB -0.533 37.965 38.487 0.019 0.000 0.998 226 N HN 0.409 nan 8.380 nan 0.000 0.424 227 L N 1.027 122.296 121.223 0.077 0.000 2.093 227 L HA 0.043 4.387 4.340 0.006 0.000 0.208 227 L C 1.995 178.965 176.870 0.166 0.000 1.085 227 L CA 1.338 56.251 54.840 0.122 0.000 0.755 227 L CB -0.929 41.208 42.059 0.130 0.000 0.904 227 L HN 0.119 nan 8.230 nan 0.000 0.435 228 A N -0.510 122.402 122.820 0.152 0.000 1.902 228 A HA -0.264 4.059 4.320 0.006 0.000 0.217 228 A C 2.340 180.141 177.584 0.361 0.000 1.181 228 A CA 1.956 54.141 52.037 0.247 0.000 0.623 228 A CB -0.598 18.440 19.000 0.063 0.000 0.818 228 A HN 0.428 nan 8.150 nan 0.000 0.443 229 K N 0.463 120.994 120.400 0.218 0.000 2.057 229 K HA -0.058 4.266 4.320 0.006 0.000 0.207 229 K C 2.139 178.815 176.600 0.126 0.000 1.049 229 K CA 2.074 58.459 56.287 0.163 0.000 0.931 229 K CB -0.587 31.974 32.500 0.101 0.000 0.714 229 K HN 0.354 nan 8.250 nan 0.000 0.440 230 S N 0.695 116.474 115.700 0.131 0.000 2.356 230 S HA -0.084 4.390 4.470 0.006 0.000 0.223 230 S C 1.846 176.531 174.600 0.142 0.000 1.032 230 S CA 1.464 59.739 58.200 0.126 0.000 1.005 230 S CB -0.370 62.916 63.200 0.144 0.000 0.867 230 S HN 0.260 nan 8.310 nan 0.000 0.449 231 L N 1.139 122.475 121.223 0.188 0.000 2.046 231 L HA -0.061 4.282 4.340 0.006 0.000 0.208 231 L C 1.682 178.563 176.870 0.020 0.000 1.077 231 L CA 0.911 55.856 54.840 0.174 0.000 0.747 231 L CB -0.442 41.790 42.059 0.289 0.000 0.896 231 L HN 0.393 nan 8.230 nan 0.000 0.432 235 A N 0.847 123.610 122.820 -0.095 0.000 1.972 235 A HA -0.217 4.106 4.320 0.006 0.000 0.219 235 A C 2.007 179.530 177.584 -0.100 0.000 1.169 235 A CA 2.405 54.360 52.037 -0.136 0.000 0.635 235 A CB -0.417 18.462 19.000 -0.202 0.000 0.810 235 A HN 0.572 nan 8.150 nan 0.000 0.446 236 E N -0.541 119.604 120.200 -0.091 0.000 2.086 236 E HA -0.088 4.265 4.350 0.006 0.000 0.190 236 E C 0.822 177.403 176.600 -0.032 0.000 0.975 236 E CA 0.943 57.302 56.400 -0.068 0.000 0.813 236 E CB 0.036 29.691 29.700 -0.074 0.000 0.768 236 E HN 0.574 nan 8.360 nan 0.000 0.457 237 N N -0.110 118.583 118.700 -0.012 0.000 2.205 237 N HA 0.147 4.891 4.740 0.006 0.000 0.201 237 N C 0.316 175.847 175.510 0.035 0.000 1.128 237 N CA 0.767 53.824 53.050 0.012 0.000 0.867 237 N CB 1.440 39.939 38.487 0.020 0.000 0.996 237 N HN 0.234 nan 8.380 nan 0.000 0.503 238 G N 2.139 110.959 108.800 0.033 0.000 2.760 238 G HA2 -0.205 3.759 3.960 0.006 0.000 0.246 238 G HA3 -0.205 3.759 3.960 0.006 0.000 0.246 238 G C -1.899 173.071 174.900 0.117 0.000 1.359 238 G CA -0.259 44.878 45.100 0.062 0.000 0.861 238 G HN 0.033 nan 8.290 nan 0.000 0.541 239 P HA -0.045 nan 4.420 nan 0.000 0.221 239 P C 0.935 178.435 177.300 0.333 0.000 1.145 239 P CA 1.772 65.030 63.100 0.264 0.000 0.795 239 P CB -0.036 31.832 31.700 0.279 0.000 0.775 240 D N 0.308 120.850 120.400 0.236 0.000 2.221 240 D HA -0.173 4.470 4.640 0.006 0.000 0.204 240 D C 1.931 178.336 176.300 0.175 0.000 0.982 240 D CA 1.032 55.166 54.000 0.222 0.000 0.857 240 D CB -0.354 40.529 40.800 0.138 0.000 0.934 240 D HN 0.233 nan 8.370 nan 0.000 0.475 241 E N 0.235 120.520 120.200 0.141 0.000 2.085 241 E HA -0.191 4.162 4.350 0.006 0.000 0.194 241 E C 1.801 178.441 176.600 0.067 0.000 0.994 241 E CA 0.864 57.318 56.400 0.090 0.000 0.801 241 E CB -0.490 29.261 29.700 0.085 0.000 0.743 241 E HN 0.337 nan 8.360 nan 0.000 0.453 242 F N -1.037 118.871 119.950 -0.069 0.000 2.187 242 F HA -0.057 4.473 4.527 0.006 0.000 0.295 242 F C 1.368 176.942 175.800 -0.377 0.000 1.091 242 F CA 1.158 58.999 58.000 -0.265 0.000 1.308 242 F CB -0.068 38.669 39.000 -0.439 0.000 1.030 242 F HN 0.050 nan 8.300 nan 0.000 0.487 243 Y N -0.194 120.240 120.300 0.223 0.000 2.510 243 Y HA 0.167 4.721 4.550 0.007 0.000 0.273 243 Y C 1.612 177.544 175.900 0.054 0.000 1.119 243 Y CA 0.656 58.842 58.100 0.143 0.000 1.286 243 Y CB 0.001 38.600 38.460 0.232 0.000 1.061 243 Y HN -0.025 nan 8.280 nan 0.000 0.542 244 K N -1.646 118.842 120.400 0.147 0.000 2.562 244 K HA 0.270 4.594 4.320 0.006 0.000 0.218 244 K C 1.104 177.726 176.600 0.036 0.000 1.374 244 K CA 0.339 56.679 56.287 0.090 0.000 0.996 244 K CB 1.040 33.605 32.500 0.108 0.000 1.127 244 K HN 0.155 nan 8.250 nan 0.000 0.603 245 G N 0.379 109.189 108.800 0.017 0.000 2.773 245 G HA2 0.048 4.011 3.960 0.006 0.000 0.186 245 G HA3 0.048 4.011 3.960 0.006 0.000 0.186 245 G C 0.853 175.732 174.900 -0.036 0.000 1.411 245 G CA -0.062 45.038 45.100 -0.001 0.000 1.054 245 G HN -0.115 nan 8.290 nan 0.000 0.579 246 T N 0.624 115.161 114.554 -0.028 0.000 2.635 246 T HA -0.170 4.183 4.350 0.006 0.000 0.267 246 T C 2.419 177.073 174.700 -0.076 0.000 1.040 246 T CA 1.688 63.766 62.100 -0.037 0.000 1.156 246 T CB -0.373 68.485 68.868 -0.017 0.000 0.863 246 T HN 0.314 nan 8.240 nan 0.000 0.430 247 I N 1.358 121.866 120.570 -0.104 0.000 2.208 247 I HA -0.222 3.951 4.170 0.006 0.000 0.245 247 I C 2.949 178.880 176.117 -0.311 0.000 1.097 247 I CA 1.190 62.372 61.300 -0.196 0.000 1.363 247 I CB -0.604 37.257 38.000 -0.232 0.000 1.051 247 I HN 0.209 nan 8.210 nan 0.000 0.413 248 A N 0.817 123.453 122.820 -0.308 0.000 1.908 248 A HA -0.251 4.073 4.320 0.006 0.000 0.218 248 A C 2.199 179.685 177.584 -0.164 0.000 1.181 248 A CA 1.971 53.839 52.037 -0.281 0.000 0.627 248 A CB -0.650 18.256 19.000 -0.157 0.000 0.818 248 A HN 0.495 nan 8.150 nan 0.000 0.445 249 E N -0.457 119.678 120.200 -0.108 0.000 2.077 249 E HA -0.243 4.111 4.350 0.006 0.000 0.193 249 E C 2.269 178.826 176.600 -0.070 0.000 0.989 249 E CA 1.436 57.796 56.400 -0.067 0.000 0.800 249 E CB -0.238 29.435 29.700 -0.045 0.000 0.746 249 E HN 0.744 nan 8.360 nan 0.000 0.452 250 Q N 0.294 120.042 119.800 -0.086 0.000 2.124 250 Q HA -0.125 4.219 4.340 0.006 0.000 0.202 250 Q C 2.225 178.179 176.000 -0.077 0.000 0.977 250 Q CA 0.996 56.757 55.803 -0.070 0.000 0.850 250 Q CB -0.016 28.682 28.738 -0.068 0.000 0.901 250 Q HN 0.361 nan 8.270 nan 0.000 0.429 251 I N 0.154 120.647 120.570 -0.128 0.000 2.286 251 I HA -0.219 3.954 4.170 0.006 0.000 0.245 251 I C 2.371 178.452 176.117 -0.060 0.000 1.104 251 I CA 0.774 62.006 61.300 -0.114 0.000 1.397 251 I CB -0.361 37.516 38.000 -0.206 0.000 1.072 251 I HN 0.150 nan 8.210 nan 0.000 0.417 252 A N 0.369 123.151 122.820 -0.063 0.000 1.877 252 A HA -0.255 4.069 4.320 0.006 0.000 0.216 252 A C 2.261 179.833 177.584 -0.019 0.000 1.186 252 A CA 1.579 53.597 52.037 -0.031 0.000 0.620 252 A CB -0.630 18.352 19.000 -0.031 0.000 0.822 252 A HN 0.448 nan 8.150 nan 0.000 0.443 253 Q N -0.324 119.462 119.800 -0.024 0.000 2.050 253 Q HA -0.135 4.209 4.340 0.006 0.000 0.202 253 Q C 1.268 177.262 176.000 -0.011 0.000 0.980 253 Q CA 1.118 56.911 55.803 -0.017 0.000 0.840 253 Q CB -0.194 28.533 28.738 -0.018 0.000 0.898 253 Q HN 0.745 nan 8.270 nan 0.000 0.424 257 K N 0.511 120.875 120.400 -0.061 0.000 2.426 257 K HA 0.248 4.571 4.320 0.006 0.000 0.193 257 K C 0.651 177.171 176.600 -0.134 0.000 1.028 257 K CA 0.450 56.693 56.287 -0.074 0.000 1.047 257 K CB 0.415 32.884 32.500 -0.053 0.000 0.821 257 K HN 0.074 nan 8.250 nan 0.000 0.513 258 N N 0.145 118.712 118.700 -0.223 0.000 2.377 258 N HA 0.059 4.803 4.740 0.006 0.000 0.259 258 N C 0.001 175.330 175.510 -0.303 0.000 1.332 258 N CA 0.366 53.176 53.050 -0.401 0.000 0.877 258 N CB 1.759 39.629 38.487 -1.028 0.000 1.299 258 N HN 0.255 nan 8.380 nan 0.000 0.501 259 G N 0.636 109.352 108.800 -0.140 0.000 2.176 259 G HA2 -0.224 3.739 3.960 0.006 0.000 0.252 259 G HA3 -0.224 3.739 3.960 0.006 0.000 0.252 259 G C 0.463 175.358 174.900 -0.010 0.000 1.024 259 G CA 0.182 45.245 45.100 -0.061 0.000 0.755 259 G HN 0.509 nan 8.290 nan 0.000 0.507 260 G N -1.598 107.203 108.800 0.003 0.000 2.547 260 G HA2 0.637 4.600 3.960 0.006 0.000 0.291 260 G HA3 0.637 4.600 3.960 0.006 0.000 0.291 260 G C 0.968 175.890 174.900 0.036 0.000 1.211 260 G CA -0.489 44.654 45.100 0.072 0.000 0.950 260 G HN 0.464 nan 8.290 nan 0.000 0.504 261 L N -0.246 121.002 121.223 0.043 0.000 2.537 261 L HA 0.311 4.654 4.340 0.006 0.000 0.224 261 L C 0.843 177.734 176.870 0.033 0.000 1.065 261 L CA -0.070 54.786 54.840 0.026 0.000 0.860 261 L CB 0.005 42.073 42.059 0.016 0.000 1.086 261 L HN 0.327 nan 8.230 nan 0.000 0.482 262 I N 1.948 122.544 120.570 0.043 0.000 2.752 262 I HA -0.055 4.119 4.170 0.006 0.000 0.286 262 I C 0.841 176.976 176.117 0.030 0.000 1.180 262 I CA 0.401 61.727 61.300 0.044 0.000 1.404 262 I CB 0.194 38.218 38.000 0.039 0.000 1.389 262 I HN 0.250 nan 8.210 nan 0.000 0.549 263 T N 2.346 116.921 114.554 0.036 0.000 2.919 263 T HA 0.369 4.723 4.350 0.006 0.000 0.282 263 T C 0.851 175.570 174.700 0.032 0.000 1.020 263 T CA -0.987 61.129 62.100 0.026 0.000 0.994 263 T CB 1.721 70.605 68.868 0.028 0.000 1.180 263 T HN 0.482 nan 8.240 nan 0.000 0.566 264 K N 0.119 120.533 120.400 0.023 0.000 2.283 264 K HA -0.048 4.276 4.320 0.006 0.000 0.202 264 K C 2.074 178.709 176.600 0.058 0.000 1.048 264 K CA 1.150 57.455 56.287 0.029 0.000 0.948 264 K CB 0.001 32.511 32.500 0.017 0.000 0.742 264 K HN 0.655 nan 8.250 nan 0.000 0.458 265 E N 0.933 121.166 120.200 0.055 0.000 2.072 265 E HA -0.144 4.210 4.350 0.006 0.000 0.190 265 E C 1.453 178.108 176.600 0.091 0.000 0.982 265 E CA 0.815 57.254 56.400 0.065 0.000 0.803 265 E CB 0.066 29.796 29.700 0.050 0.000 0.755 265 E HN 0.247 nan 8.360 nan 0.000 0.453 266 D N 1.064 121.522 120.400 0.096 0.000 2.092 266 D HA -0.155 4.489 4.640 0.006 0.000 0.193 266 D C 2.129 178.547 176.300 0.197 0.000 0.994 266 D CA 0.933 55.012 54.000 0.132 0.000 0.828 266 D CB -0.243 40.627 40.800 0.118 0.000 0.963 266 D HN 0.130 nan 8.370 nan 0.000 0.450 267 L N 0.617 121.955 121.223 0.192 0.000 2.046 267 L HA -0.137 4.207 4.340 0.006 0.000 0.208 267 L C 2.472 179.550 176.870 0.346 0.000 1.077 267 L CA 1.178 56.200 54.840 0.304 0.000 0.747 267 L CB -0.334 41.825 42.059 0.166 0.000 0.896 267 L HN -0.028 nan 8.230 nan 0.000 0.432 268 A N -0.458 122.487 122.820 0.208 0.000 2.066 268 A HA 0.030 4.353 4.320 0.006 0.000 0.218 268 A C 2.311 179.968 177.584 0.121 0.000 1.157 268 A CA 1.348 53.483 52.037 0.164 0.000 0.670 268 A CB -0.434 18.631 19.000 0.108 0.000 0.804 268 A HN 0.380 nan 8.150 nan 0.000 0.453 269 A N -2.037 120.857 122.820 0.125 0.000 2.238 269 A HA 0.306 4.630 4.320 0.006 0.000 0.210 269 A C 0.724 178.341 177.584 0.055 0.000 1.179 269 A CA -0.286 51.796 52.037 0.076 0.000 0.827 269 A CB -0.426 18.619 19.000 0.074 0.000 0.856 269 A HN 0.497 nan 8.150 nan 0.000 0.488 270 Y N 2.211 122.518 120.300 0.012 0.000 2.578 270 Y HA 0.305 4.859 4.550 0.006 0.000 0.339 270 Y C 0.471 176.289 175.900 -0.137 0.000 1.231 270 Y CA 0.465 58.544 58.100 -0.036 0.000 1.461 270 Y CB 0.539 38.992 38.460 -0.012 0.000 1.323 270 Y HN 0.341 nan 8.280 nan 0.000 0.590 271 K N 4.429 124.229 120.400 -1.000 0.000 2.535 271 K HA 0.790 5.114 4.320 0.006 0.000 0.251 271 K C -1.848 174.384 176.600 -0.613 0.000 0.942 271 K CA -0.918 55.038 56.287 -0.552 0.000 0.798 271 K CB 1.426 33.752 32.500 -0.290 0.000 1.267 271 K HN 0.661 nan 8.250 nan 0.000 0.434 272 A N 2.390 125.115 122.820 -0.159 0.000 2.340 272 A HA 0.579 4.902 4.320 0.006 0.000 0.268 272 A C -0.435 177.162 177.584 0.022 0.000 1.100 272 A CA -0.620 51.459 52.037 0.070 0.000 0.803 272 A CB 0.808 19.925 19.000 0.195 0.000 1.043 272 A HN 0.469 nan 8.150 nan 0.000 0.488 273 V N 1.878 121.840 119.914 0.080 0.000 2.531 273 V HA 0.326 4.450 4.120 0.006 0.000 0.301 273 V C -0.023 176.125 176.094 0.090 0.000 1.034 273 V CA -0.617 61.715 62.300 0.054 0.000 0.865 273 V CB 1.497 33.334 31.823 0.023 0.000 0.995 273 V HN 1.023 nan 8.190 nan 0.000 0.424 274 E N 5.077 125.322 120.200 0.075 0.000 2.194 274 E HA 0.465 4.819 4.350 0.006 0.000 0.284 274 E C -0.376 176.247 176.600 0.038 0.000 1.035 274 E CA -0.419 56.032 56.400 0.085 0.000 0.836 274 E CB 0.703 30.466 29.700 0.105 0.000 1.070 274 E HN 0.592 nan 8.360 nan 0.000 0.401 275 R N 2.420 122.929 120.500 0.015 0.000 2.892 275 R HA 0.369 4.713 4.340 0.006 0.000 0.265 275 R C -0.662 175.603 176.300 -0.057 0.000 1.025 275 R CA -0.945 55.134 56.100 -0.035 0.000 0.982 275 R CB 1.877 32.137 30.300 -0.067 0.000 1.185 275 R HN 0.431 nan 8.270 nan 0.000 0.484 276 T N 3.715 118.213 114.554 -0.094 0.000 2.870 276 T HA 0.165 4.518 4.350 0.006 0.000 0.300 276 T C -2.217 172.402 174.700 -0.136 0.000 0.989 276 T CA -0.992 61.044 62.100 -0.106 0.000 1.139 276 T CB 0.745 69.527 68.868 -0.144 0.000 0.920 276 T HN 0.241 nan 8.240 nan 0.000 0.537 277 P HA 0.211 nan 4.420 nan 0.000 0.272 277 P C -0.297 176.947 177.300 -0.093 0.000 1.223 277 P CA -0.581 62.488 63.100 -0.052 0.000 0.784 277 P CB 0.461 32.205 31.700 0.074 0.000 0.923 278 I N 1.617 122.115 120.570 -0.120 0.000 2.396 278 I HA 0.259 4.432 4.170 0.006 0.000 0.292 278 I C 0.729 176.784 176.117 -0.104 0.000 0.999 278 I CA 0.427 61.637 61.300 -0.150 0.000 1.310 278 I CB 0.711 38.620 38.000 -0.152 0.000 1.404 278 I HN 0.475 nan 8.210 nan 0.000 0.496 279 S N 4.078 119.701 115.700 -0.130 0.000 2.618 279 S HA 0.966 5.440 4.470 0.006 0.000 0.277 279 S C -0.506 173.988 174.600 -0.176 0.000 1.138 279 S CA -0.661 57.382 58.200 -0.260 0.000 0.844 279 S CB 2.497 65.369 63.200 -0.547 0.000 1.127 279 S HN 0.881 nan 8.310 nan 0.000 0.474 280 G N -0.254 108.418 108.800 -0.213 0.000 2.645 280 G HA2 0.583 4.547 3.960 0.006 0.000 0.292 280 G HA3 0.583 4.547 3.960 0.006 0.000 0.292 280 G C -2.345 172.511 174.900 -0.074 0.000 1.415 280 G CA -0.508 44.536 45.100 -0.092 0.000 0.785 280 G HN 0.739 nan 8.290 nan 0.000 0.483 281 D N -0.825 119.583 120.400 0.013 0.000 2.629 281 D HA 0.444 5.087 4.640 0.006 0.000 0.250 281 D C -1.816 174.579 176.300 0.160 0.000 1.126 281 D CA -0.427 53.612 54.000 0.065 0.000 0.852 281 D CB 2.150 42.972 40.800 0.038 0.000 1.335 281 D HN 0.229 nan 8.370 nan 0.000 0.518 282 Y N 4.499 124.834 120.300 0.059 0.000 2.376 282 Y HA 0.284 4.838 4.550 0.005 0.000 0.326 282 Y C 0.367 176.358 175.900 0.152 0.000 0.970 282 Y CA -0.640 57.502 58.100 0.069 0.000 1.248 282 Y CB 0.515 38.992 38.460 0.028 0.000 1.117 282 Y HN 0.536 nan 8.280 nan 0.000 0.476 283 R N 4.005 124.380 120.500 -0.207 0.000 3.516 283 R HA -0.248 4.095 4.340 0.006 0.000 0.271 283 R C 1.011 177.347 176.300 0.060 0.000 1.098 283 R CA 1.065 57.080 56.100 -0.141 0.000 0.732 283 R CB -1.905 28.223 30.300 -0.286 0.000 1.152 283 R HN 1.341 nan 8.270 nan 0.000 0.455 284 G N -1.832 106.998 108.800 0.050 0.000 2.194 284 G HA2 -0.355 3.608 3.960 0.006 0.000 0.236 284 G HA3 -0.355 3.608 3.960 0.006 0.000 0.236 284 G C -0.055 174.823 174.900 -0.038 0.000 0.987 284 G CA 0.282 45.371 45.100 -0.017 0.000 0.635 284 G HN 0.385 nan 8.290 nan 0.000 0.520 285 Y N 0.785 121.107 120.300 0.036 0.000 2.323 285 Y HA 0.647 5.201 4.550 0.007 0.000 0.331 285 Y C 0.588 176.523 175.900 0.058 0.000 1.092 285 Y CA -0.748 57.393 58.100 0.068 0.000 1.150 285 Y CB 1.378 39.901 38.460 0.105 0.000 1.200 285 Y HN 0.095 nan 8.280 nan 0.000 0.472 286 Q N 1.826 121.739 119.800 0.190 0.000 2.271 286 Q HA 0.516 4.860 4.340 0.006 0.000 0.258 286 Q C -1.143 174.865 176.000 0.012 0.000 0.936 286 Q CA -0.577 55.251 55.803 0.042 0.000 0.909 286 Q CB 1.742 30.496 28.738 0.026 0.000 1.253 286 Q HN 0.421 nan 8.270 nan 0.000 0.440 287 V N 3.664 123.494 119.914 -0.141 0.000 2.398 287 V HA 0.429 4.552 4.120 0.006 0.000 0.286 287 V C -1.058 174.853 176.094 -0.305 0.000 1.026 287 V CA -0.746 61.493 62.300 -0.102 0.000 0.868 287 V CB 0.536 32.323 31.823 -0.059 0.000 0.982 287 V HN 0.648 nan 8.190 nan 0.000 0.443 288 Y N 2.580 122.884 120.300 0.005 0.000 2.364 288 Y HA 0.710 5.262 4.550 0.004 0.000 0.340 288 Y C 0.438 176.317 175.900 -0.036 0.000 0.975 288 Y CA -0.099 57.989 58.100 -0.020 0.000 1.089 288 Y CB 2.304 40.753 38.460 -0.019 0.000 1.192 288 Y HN 0.652 nan 8.280 nan 0.000 0.454 292 P HA 0.095 nan 4.420 nan 0.000 0.268 292 P C -1.643 175.595 177.300 -0.103 0.000 1.208 292 P CA -0.604 62.438 63.100 -0.097 0.000 0.777 292 P CB -0.148 31.540 31.700 -0.021 0.000 0.875 293 P HA -0.101 nan 4.420 nan 0.000 0.236 293 P C 0.276 177.622 177.300 0.077 0.000 1.172 293 P CA 0.956 64.099 63.100 0.071 0.000 0.759 293 P CB 0.230 32.035 31.700 0.175 0.000 0.843 294 S N 0.109 115.733 115.700 -0.127 0.000 2.562 294 S HA 0.288 4.762 4.470 0.006 0.000 0.275 294 S C 1.429 176.011 174.600 -0.029 0.000 1.281 294 S CA -0.122 58.027 58.200 -0.085 0.000 1.045 294 S CB 0.748 63.696 63.200 -0.419 0.000 0.962 294 S HN 0.152 nan 8.310 nan 0.000 0.503 295 S N 3.512 119.247 115.700 0.058 0.000 2.475 295 S HA 0.175 4.648 4.470 0.006 0.000 0.224 295 S C 2.010 176.663 174.600 0.089 0.000 1.042 295 S CA 0.417 58.678 58.200 0.101 0.000 0.935 295 S CB -0.939 62.375 63.200 0.189 0.000 0.801 295 S HN 0.861 nan 8.310 nan 0.000 0.509 296 G N 2.201 111.038 108.800 0.063 0.000 2.491 296 G HA2 -0.056 3.908 3.960 0.006 0.000 0.218 296 G HA3 -0.056 3.908 3.960 0.006 0.000 0.218 296 G C 1.477 176.362 174.900 -0.025 0.000 1.180 296 G CA 0.926 46.048 45.100 0.037 0.000 0.774 296 G HN 0.659 nan 8.290 nan 0.000 0.562 297 G N 1.079 109.836 108.800 -0.072 0.000 2.553 297 G HA2 -0.278 3.685 3.960 0.006 0.000 0.218 297 G HA3 -0.278 3.685 3.960 0.006 0.000 0.218 297 G C 1.810 176.638 174.900 -0.120 0.000 1.195 297 G CA 1.043 46.085 45.100 -0.097 0.000 0.779 297 G HN 0.451 nan 8.290 nan 0.000 0.577 298 I N 0.041 120.501 120.570 -0.183 0.000 2.163 298 I HA -0.199 3.974 4.170 0.006 0.000 0.243 298 I C 2.532 178.467 176.117 -0.303 0.000 1.085 298 I CA 1.224 62.371 61.300 -0.255 0.000 1.347 298 I CB -0.297 37.481 38.000 -0.371 0.000 1.044 298 I HN 0.223 nan 8.210 nan 0.000 0.408 299 H N 0.050 119.088 119.070 -0.053 0.000 2.502 299 H HA 0.062 4.622 4.556 0.007 0.000 0.283 299 H C 2.346 177.612 175.328 -0.103 0.000 1.015 299 H CA 0.992 56.984 56.048 -0.094 0.000 1.298 299 H CB 0.061 29.709 29.762 -0.190 0.000 1.411 299 H HN 0.385 nan 8.280 nan 0.000 0.556 300 I N 0.016 120.574 120.570 -0.020 0.000 2.286 300 I HA -0.197 3.977 4.170 0.006 0.000 0.245 300 I C 2.346 178.420 176.117 -0.071 0.000 1.104 300 I CA 0.593 61.863 61.300 -0.051 0.000 1.397 300 I CB -0.061 37.906 38.000 -0.056 0.000 1.072 300 I HN -0.008 nan 8.210 nan 0.000 0.417 301 V N 0.608 120.483 119.914 -0.066 0.000 2.358 301 V HA -0.315 3.808 4.120 0.006 0.000 0.246 301 V C 2.467 178.544 176.094 -0.029 0.000 1.047 301 V CA 2.066 64.332 62.300 -0.056 0.000 1.035 301 V CB -0.745 31.049 31.823 -0.049 0.000 0.658 301 V HN 0.523 nan 8.190 nan 0.000 0.452 302 Q N -0.005 119.787 119.800 -0.014 0.000 2.030 302 Q HA -0.225 4.119 4.340 0.006 0.000 0.204 302 Q C 2.247 178.248 176.000 0.002 0.000 0.986 302 Q CA 2.351 58.164 55.803 0.017 0.000 0.843 302 Q CB -0.234 28.553 28.738 0.082 0.000 0.904 302 Q HN 0.633 nan 8.270 nan 0.000 0.420 303 I N 0.663 121.231 120.570 -0.003 0.000 2.226 303 I HA -0.308 3.866 4.170 0.006 0.000 0.245 303 I C 2.339 178.436 176.117 -0.033 0.000 1.100 303 I CA 0.896 62.188 61.300 -0.014 0.000 1.374 303 I CB -0.257 37.726 38.000 -0.027 0.000 1.057 303 I HN 0.297 nan 8.210 nan 0.000 0.413 304 L N 0.453 121.618 121.223 -0.096 0.000 2.042 304 L HA -0.241 4.103 4.340 0.006 0.000 0.210 304 L C 2.342 179.266 176.870 0.090 0.000 1.076 304 L CA 1.275 56.005 54.840 -0.184 0.000 0.749 304 L CB -0.764 41.088 42.059 -0.345 0.000 0.893 304 L HN 0.326 nan 8.230 nan 0.000 0.432 305 N N 0.301 119.045 118.700 0.072 0.000 2.149 305 N HA -0.174 4.570 4.740 0.006 0.000 0.188 305 N C 1.838 177.399 175.510 0.085 0.000 1.019 305 N CA 1.434 54.538 53.050 0.090 0.000 0.857 305 N CB -0.234 38.267 38.487 0.024 0.000 0.997 305 N HN 0.347 nan 8.380 nan 0.000 0.426 306 I N 0.813 121.420 120.570 0.061 0.000 2.163 306 I HA -0.207 3.967 4.170 0.006 0.000 0.240 306 I C 1.948 178.218 176.117 0.254 0.000 1.081 306 I CA 0.792 62.146 61.300 0.090 0.000 1.353 306 I CB -0.291 37.736 38.000 0.045 0.000 1.054 306 I HN 0.043 nan 8.210 nan 0.000 0.407 307 L N 0.427 121.803 121.223 0.254 0.000 2.191 307 L HA -0.207 4.136 4.340 0.006 0.000 0.212 307 L C 2.463 179.611 176.870 0.463 0.000 1.103 307 L CA 1.177 56.241 54.840 0.372 0.000 0.769 307 L CB -0.722 41.473 42.059 0.228 0.000 0.908 307 L HN 0.359 nan 8.230 nan 0.000 0.438 308 E N 0.706 121.147 120.200 0.401 0.000 2.204 308 E HA -0.206 4.147 4.350 0.006 0.000 0.195 308 E C 1.569 178.212 176.600 0.071 0.000 0.990 308 E CA 0.799 57.320 56.400 0.201 0.000 0.821 308 E CB 0.124 29.903 29.700 0.132 0.000 0.750 308 E HN 0.514 nan 8.360 nan 0.000 0.477 309 N N -0.330 118.396 118.700 0.044 0.000 2.521 309 N HA -0.029 4.714 4.740 0.006 0.000 0.188 309 N C -0.570 174.698 175.510 -0.404 0.000 1.146 309 N CA 0.606 53.526 53.050 -0.216 0.000 0.893 309 N CB 0.217 38.484 38.487 -0.366 0.000 0.975 309 N HN 0.043 nan 8.380 nan 0.000 0.451 310 F N 0.007 120.001 119.950 0.074 0.000 2.538 310 F HA 0.278 4.809 4.527 0.006 0.000 0.325 310 F C 0.754 176.613 175.800 0.097 0.000 1.066 310 F CA -1.230 56.843 58.000 0.122 0.000 0.946 310 F CB 1.214 40.325 39.000 0.184 0.000 1.199 310 F HN -0.247 nan 8.300 nan 0.000 0.473 314 K N 0.477 120.807 120.400 -0.118 0.000 2.063 314 K HA -0.136 4.187 4.320 0.006 0.000 0.208 314 K C 1.630 178.106 176.600 -0.208 0.000 1.048 314 K CA 1.935 58.086 56.287 -0.227 0.000 0.928 314 K CB -0.177 32.072 32.500 -0.419 0.000 0.713 314 K HN 0.134 nan 8.250 nan 0.000 0.442 315 Y N -0.073 120.252 120.300 0.042 0.000 2.184 315 Y HA 0.099 4.653 4.550 0.006 0.000 0.290 315 Y C 1.425 177.341 175.900 0.027 0.000 1.129 315 Y CA 1.025 59.140 58.100 0.026 0.000 1.144 315 Y CB -0.584 37.881 38.460 0.009 0.000 0.995 315 Y HN 0.376 nan 8.280 nan 0.000 0.513 316 G N -0.209 108.701 108.800 0.183 0.000 2.712 316 G HA2 -0.252 3.712 3.960 0.006 0.000 0.686 316 G HA3 -0.252 3.712 3.960 0.006 0.000 0.686 316 G C -0.650 174.339 174.900 0.149 0.000 1.321 316 G CA -0.650 44.541 45.100 0.153 0.000 0.813 316 G HN 0.270 nan 8.290 nan 0.000 0.599 317 F N 1.793 121.773 119.950 0.049 0.000 2.563 317 F HA 0.410 4.940 4.527 0.006 0.000 0.363 317 F C 1.693 177.509 175.800 0.027 0.000 1.123 317 F CA 1.899 59.917 58.000 0.032 0.000 1.307 317 F CB 0.823 39.836 39.000 0.021 0.000 1.115 317 F HN 2.231 nan 8.300 nan 0.000 0.592 318 G N 3.030 111.355 108.800 -0.793 0.000 2.189 318 G HA2 -0.293 3.670 3.960 0.006 0.000 0.267 318 G HA3 -0.293 3.670 3.960 0.006 0.000 0.267 318 G C 0.141 174.944 174.900 -0.162 0.000 0.975 318 G CA 0.417 45.269 45.100 -0.413 0.000 0.644 318 G HN 1.221 nan 8.290 nan 0.000 0.537 319 S N -0.439 115.189 115.700 -0.119 0.000 2.584 319 S HA 0.762 5.235 4.470 0.006 0.000 0.273 319 S C 1.620 176.159 174.600 -0.102 0.000 1.311 319 S CA 0.422 58.592 58.200 -0.051 0.000 1.034 319 S CB 1.938 65.154 63.200 0.028 0.000 0.939 319 S HN 1.616 nan 8.310 nan 0.000 0.513 320 A N 1.948 124.718 122.820 -0.082 0.000 1.933 320 A HA -0.101 4.223 4.320 0.006 0.000 0.218 320 A C 1.763 179.251 177.584 -0.161 0.000 1.175 320 A CA 1.725 53.697 52.037 -0.107 0.000 0.628 320 A CB -0.959 17.995 19.000 -0.076 0.000 0.814 320 A HN 0.878 nan 8.150 nan 0.000 0.444 321 D N 0.287 120.575 120.400 -0.188 0.000 2.097 321 D HA 0.078 4.722 4.640 0.006 0.000 0.195 321 D C 1.480 177.495 176.300 -0.474 0.000 0.989 321 D CA 1.186 54.958 54.000 -0.380 0.000 0.827 321 D CB -0.639 39.843 40.800 -0.531 0.000 0.966 321 D HN 0.473 nan 8.370 nan 0.000 0.456 328 E N 1.019 121.189 120.200 -0.050 0.000 2.072 328 E HA -0.053 4.300 4.350 0.006 0.000 0.191 328 E C 2.240 178.925 176.600 0.142 0.000 0.985 328 E CA 1.448 57.857 56.400 0.014 0.000 0.801 328 E CB -0.489 29.233 29.700 0.036 0.000 0.750 328 E HN 0.682 nan 8.360 nan 0.000 0.452 329 A N 1.523 124.404 122.820 0.101 0.000 1.908 329 A HA -0.232 4.092 4.320 0.006 0.000 0.218 329 A C 2.062 179.738 177.584 0.153 0.000 1.181 329 A CA 1.724 53.851 52.037 0.149 0.000 0.627 329 A CB -0.515 18.508 19.000 0.039 0.000 0.818 329 A HN 0.226 nan 8.150 nan 0.000 0.445 330 E N -0.163 120.098 120.200 0.100 0.000 2.077 330 E HA -0.196 4.158 4.350 0.006 0.000 0.193 330 E C 2.045 178.770 176.600 0.207 0.000 0.989 330 E CA 1.385 57.882 56.400 0.161 0.000 0.800 330 E CB -0.145 29.666 29.700 0.185 0.000 0.746 330 E HN 0.598 nan 8.360 nan 0.000 0.452 331 K N 0.101 120.536 120.400 0.059 0.000 2.020 331 K HA -0.210 4.114 4.320 0.006 0.000 0.212 331 K C 2.053 178.608 176.600 -0.076 0.000 1.050 331 K CA 1.757 58.000 56.287 -0.074 0.000 0.929 331 K CB -0.327 31.995 32.500 -0.296 0.000 0.714 331 K HN 0.176 nan 8.250 nan 0.000 0.443 332 Y N 0.490 120.815 120.300 0.042 0.000 2.181 332 Y HA -0.215 4.338 4.550 0.006 0.000 0.288 332 Y C 2.478 178.401 175.900 0.040 0.000 1.146 332 Y CA 1.221 59.343 58.100 0.037 0.000 1.164 332 Y CB -0.561 37.898 38.460 -0.003 0.000 0.982 332 Y HN 0.125 nan 8.280 nan 0.000 0.515 333 A N -0.866 122.042 122.820 0.146 0.000 1.898 333 A HA -0.190 4.134 4.320 0.006 0.000 0.216 333 A C 1.846 179.265 177.584 -0.274 0.000 1.181 333 A CA 1.441 53.469 52.037 -0.015 0.000 0.620 333 A CB -1.204 17.748 19.000 -0.081 0.000 0.819 333 A HN 0.506 nan 8.150 nan 0.000 0.442 334 Y N -0.030 120.181 120.300 -0.149 0.000 2.352 334 Y HA -0.036 4.519 4.550 0.007 0.000 0.292 334 Y C 2.812 178.636 175.900 -0.127 0.000 1.136 334 Y CA 0.702 58.689 58.100 -0.190 0.000 1.227 334 Y CB -0.355 38.028 38.460 -0.128 0.000 0.991 334 Y HN 0.346 nan 8.280 nan 0.000 0.545 335 A N 0.016 122.879 122.820 0.072 0.000 1.873 335 A HA -0.172 4.151 4.320 0.006 0.000 0.215 335 A C 1.915 179.537 177.584 0.064 0.000 1.186 335 A CA 1.950 54.020 52.037 0.055 0.000 0.616 335 A CB -0.644 18.394 19.000 0.063 0.000 0.823 335 A HN 0.310 nan 8.150 nan 0.000 0.442 336 D N -0.741 119.742 120.400 0.138 0.000 2.144 336 D HA -0.155 4.489 4.640 0.006 0.000 0.199 336 D C 2.036 178.462 176.300 0.211 0.000 0.984 336 D CA 1.338 55.512 54.000 0.290 0.000 0.834 336 D CB -0.349 40.733 40.800 0.470 0.000 0.955 336 D HN 0.544 nan 8.370 nan 0.000 0.465 337 R N 0.881 121.364 120.500 -0.028 0.000 2.105 337 R HA -0.129 4.214 4.340 0.006 0.000 0.239 337 R C 2.091 178.417 176.300 0.044 0.000 1.135 337 R CA 1.747 57.828 56.100 -0.032 0.000 0.967 337 R CB -0.065 29.962 30.300 -0.457 0.000 0.861 337 R HN 0.187 nan 8.270 nan 0.000 0.442 338 S N -0.810 114.891 115.700 0.001 0.000 2.481 338 S HA -0.106 4.368 4.470 0.006 0.000 0.231 338 S C 1.664 176.225 174.600 -0.064 0.000 0.996 338 S CA 1.172 59.366 58.200 -0.011 0.000 0.942 338 S CB 0.225 63.417 63.200 -0.014 0.000 0.768 338 S HN 0.479 nan 8.310 nan 0.000 0.520 339 E N 0.239 120.347 120.200 -0.153 0.000 2.256 339 E HA 0.189 4.542 4.350 0.006 0.000 0.198 339 E C 0.740 177.114 176.600 -0.376 0.000 0.908 339 E CA 0.410 56.589 56.400 -0.369 0.000 0.915 339 E CB -0.127 29.144 29.700 -0.716 0.000 0.890 339 E HN 0.637 nan 8.360 nan 0.000 0.484 340 Y N -0.051 120.305 120.300 0.094 0.000 2.458 340 Y HA 0.348 4.902 4.550 0.007 0.000 0.256 340 Y C 0.174 176.136 175.900 0.103 0.000 1.159 340 Y CA -0.352 57.804 58.100 0.093 0.000 1.261 340 Y CB 0.607 39.122 38.460 0.091 0.000 1.119 340 Y HN -0.019 nan 8.280 nan 0.000 0.524 341 L N 0.500 121.857 121.223 0.223 0.000 2.307 341 L HA 0.727 5.071 4.340 0.006 0.000 0.282 341 L C 0.491 177.438 176.870 0.129 0.000 1.051 341 L CA 0.093 55.042 54.840 0.182 0.000 0.804 341 L CB 0.965 43.143 42.059 0.199 0.000 1.197 341 L HN 0.311 nan 8.230 nan 0.000 0.431 342 G N 1.802 110.674 108.800 0.121 0.000 2.441 342 G HA2 0.102 4.065 3.960 0.006 0.000 0.294 342 G HA3 0.102 4.065 3.960 0.006 0.000 0.294 342 G C -1.525 173.442 174.900 0.112 0.000 1.393 342 G CA -0.608 44.553 45.100 0.103 0.000 0.796 342 G HN 0.419 nan 8.290 nan 0.000 0.494 343 D N 1.180 121.647 120.400 0.112 0.000 2.412 343 D HA 0.143 4.787 4.640 0.006 0.000 0.257 343 D C -0.531 175.897 176.300 0.213 0.000 1.217 343 D CA -1.482 52.614 54.000 0.159 0.000 0.897 343 D CB 1.637 42.530 40.800 0.155 0.000 1.132 343 D HN 0.055 nan 8.370 nan 0.000 0.493 344 P HA -0.142 nan 4.420 nan 0.000 0.221 344 P C 0.374 177.745 177.300 0.119 0.000 1.145 344 P CA 0.791 63.964 63.100 0.121 0.000 0.795 344 P CB 0.458 32.194 31.700 0.059 0.000 0.775 345 D N -1.547 118.951 120.400 0.163 0.000 2.347 345 D HA 0.007 4.650 4.640 0.006 0.000 0.215 345 D C 1.196 177.398 176.300 -0.163 0.000 0.976 345 D CA 0.802 54.810 54.000 0.013 0.000 0.884 345 D CB -0.242 40.558 40.800 0.001 0.000 0.915 345 D HN 0.282 nan 8.370 nan 0.000 0.526 346 F N -0.516 119.456 119.950 0.037 0.000 2.747 346 F HA 0.195 4.726 4.527 0.006 0.000 0.305 346 F C 0.586 176.413 175.800 0.045 0.000 1.065 346 F CA -0.244 57.779 58.000 0.038 0.000 1.230 346 F CB 0.896 39.920 39.000 0.040 0.000 1.027 346 F HN -0.305 nan 8.300 nan 0.000 0.607 347 V N 0.757 120.812 119.914 0.235 0.000 2.789 347 V HA 0.406 4.529 4.120 0.006 0.000 0.311 347 V C -0.853 175.323 176.094 0.137 0.000 1.073 347 V CA -1.011 61.387 62.300 0.163 0.000 0.921 347 V CB 2.068 33.985 31.823 0.158 0.000 1.009 347 V HN 0.045 nan 8.190 nan 0.000 0.426 348 K N 4.782 125.252 120.400 0.117 0.000 2.284 348 K HA 0.528 4.851 4.320 0.006 0.000 0.287 348 K C -1.079 175.601 176.600 0.133 0.000 1.081 348 K CA -0.372 55.983 56.287 0.115 0.000 0.910 348 K CB 1.052 33.602 32.500 0.082 0.000 1.088 348 K HN 0.592 nan 8.250 nan 0.000 0.478 349 V N 7.435 127.452 119.914 0.172 0.000 2.432 349 V HA 0.211 4.334 4.120 0.006 0.000 0.275 349 V C -1.708 174.480 176.094 0.157 0.000 1.043 349 V CA -1.599 60.813 62.300 0.186 0.000 0.925 349 V CB 1.228 33.175 31.823 0.207 0.000 0.985 349 V HN 0.809 nan 8.190 nan 0.000 0.466 350 P HA 0.022 nan 4.420 nan 0.000 0.226 350 P C 1.045 178.238 177.300 -0.179 0.000 1.783 350 P CA -0.236 62.760 63.100 -0.174 0.000 0.980 350 P CB -0.150 31.378 31.700 -0.287 0.000 1.967 351 W N 1.621 122.873 121.300 -0.081 0.000 2.374 351 W HA -0.159 4.502 4.660 0.002 0.000 0.288 351 W C 0.782 177.253 176.519 -0.081 0.000 1.218 351 W CA 0.518 57.811 57.345 -0.086 0.000 1.245 351 W CB -1.525 27.892 29.460 -0.072 0.000 1.126 351 W HN 0.106 nan 8.180 nan 0.000 0.545 352 Q N 1.606 120.837 119.800 -0.948 0.000 2.050 352 Q HA -0.081 4.262 4.340 0.006 0.000 0.202 352 Q C 2.814 178.609 176.000 -0.342 0.000 0.980 352 Q CA 2.922 58.254 55.803 -0.786 0.000 0.840 352 Q CB -0.954 27.193 28.738 -0.985 0.000 0.898 352 Q HN 0.332 nan 8.270 nan 0.000 0.424 353 A N 0.458 123.078 122.820 -0.333 0.000 1.898 353 A HA -0.106 4.217 4.320 0.006 0.000 0.216 353 A C 2.066 179.509 177.584 -0.234 0.000 1.181 353 A CA 1.037 52.915 52.037 -0.265 0.000 0.620 353 A CB -0.689 18.114 19.000 -0.329 0.000 0.819 353 A HN 0.323 nan 8.150 nan 0.000 0.442 354 L N 0.008 121.128 121.223 -0.171 0.000 2.131 354 L HA -0.131 4.212 4.340 0.006 0.000 0.210 354 L C 2.431 179.356 176.870 0.092 0.000 1.092 354 L CA 1.704 56.549 54.840 0.009 0.000 0.759 354 L CB -0.569 41.492 42.059 0.004 0.000 0.903 354 L HN 0.640 nan 8.230 nan 0.000 0.435 355 T N -4.455 110.122 114.554 0.039 0.000 3.105 355 T HA 0.040 4.393 4.350 0.006 0.000 0.253 355 T C 0.759 175.476 174.700 0.027 0.000 1.047 355 T CA -0.451 61.679 62.100 0.050 0.000 0.944 355 T CB -0.401 68.521 68.868 0.090 0.000 1.016 355 T HN 0.123 nan 8.240 nan 0.000 0.544 356 N N 1.981 120.682 118.700 0.001 0.000 2.475 356 N HA 0.092 4.835 4.740 0.006 0.000 0.267 356 N C 0.750 176.240 175.510 -0.035 0.000 1.169 356 N CA 0.008 53.043 53.050 -0.025 0.000 0.947 356 N CB 1.064 39.515 38.487 -0.060 0.000 1.061 356 N HN 0.303 nan 8.380 nan 0.000 0.466 357 K N 2.721 123.107 120.400 -0.023 0.000 2.288 357 K HA -0.049 4.275 4.320 0.006 0.000 0.201 357 K C 1.595 178.159 176.600 -0.060 0.000 1.048 357 K CA 1.036 57.303 56.287 -0.034 0.000 0.956 357 K CB 0.080 32.575 32.500 -0.008 0.000 0.746 357 K HN 0.634 nan 8.250 nan 0.000 0.461 358 A N 0.727 123.520 122.820 -0.044 0.000 1.897 358 A HA -0.186 4.138 4.320 0.006 0.000 0.215 358 A C 2.005 179.484 177.584 -0.176 0.000 1.181 358 A CA 1.050 53.085 52.037 -0.004 0.000 0.620 358 A CB -0.617 18.493 19.000 0.184 0.000 0.821 358 A HN 0.375 nan 8.150 nan 0.000 0.443 359 Y N 0.927 120.785 120.300 -0.737 0.000 2.181 359 Y HA -0.089 4.464 4.550 0.005 0.000 0.288 359 Y C 2.602 178.249 175.900 -0.421 0.000 1.146 359 Y CA 1.016 58.481 58.100 -1.058 0.000 1.164 359 Y CB -0.793 36.981 38.460 -1.144 0.000 0.982 359 Y HN 0.293 nan 8.280 nan 0.000 0.515 360 A N 0.221 122.804 122.820 -0.396 0.000 1.933 360 A HA -0.222 4.102 4.320 0.006 0.000 0.218 360 A C 2.210 179.639 177.584 -0.259 0.000 1.175 360 A CA 2.039 53.867 52.037 -0.349 0.000 0.628 360 A CB -0.704 18.202 19.000 -0.156 0.000 0.814 360 A HN 0.405 nan 8.150 nan 0.000 0.444 361 K N 1.057 121.348 120.400 -0.181 0.000 2.097 361 K HA -0.123 4.201 4.320 0.006 0.000 0.206 361 K C 2.194 178.715 176.600 -0.132 0.000 1.049 361 K CA 2.081 58.291 56.287 -0.127 0.000 0.933 361 K CB -0.521 31.933 32.500 -0.077 0.000 0.717 361 K HN 0.545 nan 8.250 nan 0.000 0.442 362 S N -0.127 115.490 115.700 -0.138 0.000 2.399 362 S HA -0.099 4.374 4.470 0.006 0.000 0.231 362 S C 2.049 176.530 174.600 -0.198 0.000 1.022 362 S CA 1.197 59.344 58.200 -0.088 0.000 0.983 362 S CB -0.535 62.692 63.200 0.045 0.000 0.803 362 S HN 0.347 nan 8.310 nan 0.000 0.480 363 I N 1.959 122.317 120.570 -0.354 0.000 2.333 363 I HA -0.017 4.157 4.170 0.006 0.000 0.246 363 I C 3.086 179.009 176.117 -0.323 0.000 1.106 363 I CA 0.914 61.908 61.300 -0.510 0.000 1.411 363 I CB -0.687 36.932 38.000 -0.634 0.000 1.082 363 I HN 0.411 nan 8.210 nan 0.000 0.420 364 A N 0.519 123.250 122.820 -0.149 0.000 1.978 364 A HA -0.241 4.082 4.320 0.006 0.000 0.220 364 A C 1.838 179.449 177.584 0.045 0.000 1.170 364 A CA 1.943 54.015 52.037 0.058 0.000 0.636 364 A CB -0.557 18.445 19.000 0.004 0.000 0.810 364 A HN 0.362 nan 8.150 nan 0.000 0.448 365 D N -0.548 119.820 120.400 -0.053 0.000 2.310 365 D HA -0.086 4.557 4.640 0.006 0.000 0.212 365 D C 1.788 178.088 176.300 0.001 0.000 0.965 365 D CA 0.908 54.891 54.000 -0.028 0.000 0.879 365 D CB -0.171 40.604 40.800 -0.040 0.000 0.921 365 D HN 0.658 nan 8.370 nan 0.000 0.510 366 Q N -0.211 119.569 119.800 -0.034 0.000 2.408 366 Q HA 0.166 4.510 4.340 0.006 0.000 0.205 366 Q C 0.531 176.579 176.000 0.079 0.000 0.919 366 Q CA 0.046 55.849 55.803 0.001 0.000 0.932 366 Q CB 0.945 29.636 28.738 -0.078 0.000 1.058 366 Q HN 0.269 nan 8.270 nan 0.000 0.517 367 I N 2.092 122.725 120.570 0.106 0.000 2.396 367 I HA 0.027 4.201 4.170 0.006 0.000 0.289 367 I C -0.166 176.020 176.117 0.116 0.000 1.056 367 I CA -0.281 61.100 61.300 0.134 0.000 1.365 367 I CB 0.479 38.559 38.000 0.133 0.000 1.407 367 I HN -0.078 nan 8.210 nan 0.000 0.509 368 D N 7.070 127.511 120.400 0.068 0.000 2.373 368 D HA 0.147 4.790 4.640 0.006 0.000 0.227 368 D C 0.782 177.082 176.300 -0.000 0.000 1.091 368 D CA -0.296 53.731 54.000 0.045 0.000 0.840 368 D CB 1.356 42.178 40.800 0.036 0.000 1.060 368 D HN 0.537 nan 8.370 nan 0.000 0.502 369 I N 3.504 124.070 120.570 -0.007 0.000 2.700 369 I HA -0.227 3.947 4.170 0.006 0.000 0.261 369 I C 0.421 176.497 176.117 -0.069 0.000 1.219 369 I CA 0.908 62.161 61.300 -0.079 0.000 1.463 369 I CB 0.224 38.177 38.000 -0.078 0.000 1.092 369 I HN 0.213 nan 8.210 nan 0.000 0.452 370 N N 0.719 119.402 118.700 -0.029 0.000 2.205 370 N HA 0.139 4.883 4.740 0.006 0.000 0.201 370 N C -0.519 174.978 175.510 -0.022 0.000 1.128 370 N CA 0.123 53.158 53.050 -0.025 0.000 0.867 370 N CB 0.505 38.988 38.487 -0.006 0.000 0.996 370 N HN 0.182 nan 8.380 nan 0.000 0.503 371 K N 0.353 120.741 120.400 -0.019 0.000 2.588 371 K HA 0.555 4.879 4.320 0.006 0.000 0.250 371 K C -1.527 175.064 176.600 -0.014 0.000 0.972 371 K CA -0.571 55.707 56.287 -0.015 0.000 0.821 371 K CB 1.387 33.886 32.500 -0.003 0.000 1.249 371 K HN -0.034 nan 8.250 nan 0.000 0.442 372 A N 3.577 126.381 122.820 -0.026 0.000 2.371 372 A HA 0.265 4.588 4.320 0.006 0.000 0.257 372 A C -0.534 177.037 177.584 -0.020 0.000 1.089 372 A CA -0.263 51.757 52.037 -0.030 0.000 0.794 372 A CB 0.512 19.483 19.000 -0.049 0.000 1.029 372 A HN 0.708 nan 8.150 nan 0.000 0.488 373 K N 2.785 123.173 120.400 -0.019 0.000 2.253 373 K HA 0.403 4.726 4.320 0.006 0.000 0.277 373 K C -2.712 173.852 176.600 -0.060 0.000 1.053 373 K CA -1.854 54.423 56.287 -0.018 0.000 0.892 373 K CB 0.632 33.144 32.500 0.021 0.000 1.102 373 K HN 0.347 nan 8.250 nan 0.000 0.469 374 P HA -0.030 nan 4.420 nan 0.000 0.265 374 P C -0.050 177.201 177.300 -0.082 0.000 1.187 374 P CA 0.185 63.250 63.100 -0.060 0.000 0.766 374 P CB 0.779 32.456 31.700 -0.039 0.000 0.820 375 S N 1.280 116.923 115.700 -0.095 0.000 2.419 375 S HA -0.157 4.316 4.470 0.006 0.000 0.235 375 S C 1.832 176.386 174.600 -0.077 0.000 1.019 375 S CA 1.679 59.813 58.200 -0.110 0.000 0.982 375 S CB -0.712 62.427 63.200 -0.103 0.000 0.789 375 S HN 0.681 nan 8.310 nan 0.000 0.490 376 S N 1.771 117.438 115.700 -0.055 0.000 2.423 376 S HA -0.059 4.415 4.470 0.006 0.000 0.231 376 S C 1.276 175.862 174.600 -0.024 0.000 1.014 376 S CA 0.699 58.878 58.200 -0.035 0.000 0.965 376 S CB -0.337 62.847 63.200 -0.027 0.000 0.785 376 S HN 0.610 nan 8.310 nan 0.000 0.495 377 E N 0.361 120.545 120.200 -0.026 0.000 2.479 377 E HA 0.322 4.676 4.350 0.006 0.000 0.193 377 E C -0.263 176.341 176.600 0.006 0.000 1.049 377 E CA -0.045 56.353 56.400 -0.003 0.000 0.870 377 E CB 0.175 29.879 29.700 0.006 0.000 0.944 377 E HN 0.578 nan 8.360 nan 0.000 0.492 378 I N 1.999 122.548 120.570 -0.034 0.000 2.377 378 I HA 0.299 4.472 4.170 0.006 0.000 0.293 378 I C 0.069 176.189 176.117 0.004 0.000 0.987 378 I CA -0.774 60.503 61.300 -0.038 0.000 1.185 378 I CB 0.963 38.825 38.000 -0.230 0.000 1.341 378 I HN -0.146 nan 8.210 nan 0.000 0.455 379 R N 5.076 125.619 120.500 0.072 0.000 2.888 379 R HA 0.579 4.922 4.340 0.006 0.000 0.264 379 R C -2.656 173.726 176.300 0.135 0.000 1.045 379 R CA -2.552 53.594 56.100 0.076 0.000 0.962 379 R CB 0.359 30.702 30.300 0.072 0.000 1.210 379 R HN 0.209 nan 8.270 nan 0.000 0.479 380 P HA 0.060 nan 4.420 nan 0.000 0.265 380 P C 0.073 177.549 177.300 0.294 0.000 1.193 380 P CA 0.313 63.526 63.100 0.188 0.000 0.765 380 P CB 0.402 32.108 31.700 0.011 0.000 0.823 381 G N 2.768 111.818 108.800 0.416 0.000 2.636 381 G HA2 0.163 4.126 3.960 0.006 0.000 0.246 381 G HA3 0.163 4.126 3.960 0.006 0.000 0.246 381 G C -0.426 174.648 174.900 0.289 0.000 1.216 381 G CA -0.541 44.799 45.100 0.400 0.000 0.854 381 G HN 0.282 nan 8.290 nan 0.000 0.572 382 K N 1.662 122.194 120.400 0.220 0.000 2.284 382 K HA 0.196 4.520 4.320 0.006 0.000 0.287 382 K C 0.965 177.581 176.600 0.027 0.000 1.081 382 K CA -0.269 56.091 56.287 0.121 0.000 0.910 382 K CB 1.416 33.977 32.500 0.102 0.000 1.088 382 K HN 0.362 nan 8.250 nan 0.000 0.478 383 L N 1.458 122.619 121.223 -0.103 0.000 2.509 383 L HA 0.011 4.355 4.340 0.006 0.000 0.222 383 L C 2.119 178.903 176.870 -0.144 0.000 1.123 383 L CA 0.279 54.992 54.840 -0.211 0.000 0.856 383 L CB -0.351 41.447 42.059 -0.435 0.000 0.985 383 L HN 0.624 nan 8.230 nan 0.000 0.456 384 A N 1.964 124.706 122.820 -0.130 0.000 1.896 384 A HA -0.188 4.135 4.320 0.006 0.000 0.220 384 A C -0.070 177.380 177.584 -0.224 0.000 1.206 384 A CA 2.165 54.116 52.037 -0.143 0.000 0.647 384 A CB -2.007 16.933 19.000 -0.101 0.000 0.828 384 A HN 0.344 nan 8.150 nan 0.000 0.455 385 P HA -0.024 nan 4.420 nan 0.000 0.252 385 P C -0.522 176.308 177.300 -0.783 0.000 1.265 385 P CA 0.840 63.595 63.100 -0.574 0.000 0.775 385 P CB -0.250 31.039 31.700 -0.684 0.000 1.128 386 Y N -0.923 119.295 120.300 -0.137 0.000 2.717 386 Y HA 0.331 4.884 4.550 0.005 0.000 0.250 386 Y C 0.961 176.750 175.900 -0.185 0.000 1.149 386 Y CA -0.658 57.352 58.100 -0.149 0.000 1.211 386 Y CB 0.523 38.870 38.460 -0.188 0.000 1.289 386 Y HN -0.030 nan 8.280 nan 0.000 0.552 387 E N 0.000 120.142 120.200 -0.097 0.000 2.725 387 E HA 0.000 4.354 4.350 0.006 0.000 0.291 387 E CA 0.000 56.319 56.400 -0.135 0.000 0.976 387 E CB 0.000 29.605 29.700 -0.158 0.000 0.812 387 E HN 0.000 nan 8.360 nan 0.000 0.440