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 3cog_1_C DATA FIRST_RESID 10 DATA SEQUENCE GFLPHFQHFA TQAIHVGQDP EQWTSRAVVP PISLSTTFKQ GAPGQXXGFE DATA SEQUENCE YSRSGNPTRN CLEKAVAALD GAKYCLAFAS GLAATVTITH LLKAGDQIIC DATA SEQUENCE MDDVYGGTNR YFRQVASEFG LKISFVDCSK IKLLEAAITP ETKLVWIETP DATA SEQUENCE TNPTQKVIDI EGCAHIVHKH GDIILVVDNT FMSPYFQRPL ALGADISMYS DATA SEQUENCE ATKYMNGHSD VVMGLVSVNC ESLHNRLRFL QNSLGAVPSP IDCYLCNRGL DATA SEQUENCE KTLHVRMEKH FKNGMAVAQF LESNPWVEKV IYPGLPSHPQ HELVKRQCTG DATA SEQUENCE CTGMVTFYIK GTLQHAEIFL KNLKLFTLAE SLGGFESLAE LPAIMTHASV DATA SEQUENCE LKNDRDVLGI SDTLIRLSVG LEDEEDLLED LDQALKAAHP PS 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 10 G HA2 0.000 nan 3.960 nan 0.000 0.244 10 G HA3 0.000 3.960 3.960 0.000 0.000 0.244 10 G C 0.000 174.817 174.900 -0.138 0.000 0.946 10 G CA 0.000 45.084 45.100 -0.026 0.000 0.502 11 F N 0.087 119.982 119.950 -0.091 0.000 2.399 11 F HA 0.601 5.129 4.527 0.001 0.000 0.313 11 F C 1.016 176.709 175.800 -0.178 0.000 1.202 11 F CA -0.997 56.912 58.000 -0.151 0.000 1.192 11 F CB 0.541 39.436 39.000 -0.176 0.000 1.256 11 F HN -0.078 nan 8.300 nan 0.000 0.558 12 L N 3.401 124.619 121.223 -0.009 0.000 2.578 12 L HA 0.080 4.421 4.340 0.000 0.000 0.279 12 L C -2.096 174.640 176.870 -0.223 0.000 1.227 12 L CA -1.475 53.301 54.840 -0.107 0.000 0.900 12 L CB -0.729 41.260 42.059 -0.116 0.000 1.144 12 L HN 0.283 nan 8.230 nan 0.000 0.496 13 P HA 0.014 nan 4.420 nan 0.000 0.267 13 P C -0.601 176.470 177.300 -0.382 0.000 1.200 13 P CA -0.069 62.905 63.100 -0.210 0.000 0.772 13 P CB 0.244 31.894 31.700 -0.084 0.000 0.855 14 H N 1.617 120.521 119.070 -0.277 0.000 2.972 14 H HA 0.029 4.585 4.556 0.001 0.000 0.343 14 H C 0.336 175.479 175.328 -0.308 0.000 1.054 14 H CA 0.604 56.387 56.048 -0.442 0.000 1.412 14 H CB -0.166 29.422 29.762 -0.290 0.000 1.385 14 H HN 0.358 nan 8.280 nan 0.000 0.600 15 F N 1.854 121.808 119.950 0.007 0.000 2.543 15 F HA -0.008 4.519 4.527 0.000 0.000 0.375 15 F C 1.571 177.415 175.800 0.073 0.000 1.075 15 F CA -0.102 57.927 58.000 0.049 0.000 1.225 15 F CB 0.326 39.394 39.000 0.113 0.000 1.099 15 F HN 0.289 nan 8.300 nan 0.000 0.561 16 Q N 3.705 123.609 119.800 0.173 0.000 2.330 16 Q HA -0.039 4.301 4.340 0.000 0.000 0.279 16 Q C 0.241 176.205 176.000 -0.061 0.000 1.024 16 Q CA 0.276 56.015 55.803 -0.108 0.000 0.900 16 Q CB 0.319 28.863 28.738 -0.323 0.000 1.221 16 Q HN 0.736 nan 8.270 nan 0.000 0.396 17 H N 0.551 119.711 119.070 0.149 0.000 3.395 17 H HA -0.250 4.306 4.556 0.000 0.000 0.222 17 H C 0.721 176.116 175.328 0.112 0.000 1.099 17 H CA 1.070 57.178 56.048 0.100 0.000 1.182 17 H CB -1.989 27.802 29.762 0.048 0.000 1.188 17 H HN 0.779 nan 8.280 nan 0.000 0.317 18 F N 1.464 121.494 119.950 0.133 0.000 2.065 18 F HA -0.141 4.386 4.527 0.001 0.000 0.298 18 F C 2.509 178.310 175.800 0.002 0.000 1.112 18 F CA 2.521 60.592 58.000 0.118 0.000 1.212 18 F CB -0.174 38.958 39.000 0.220 0.000 0.975 18 F HN 0.265 nan 8.300 nan 0.000 0.476 19 A N -0.632 122.285 122.820 0.162 0.000 1.898 19 A HA -0.153 4.167 4.320 0.000 0.000 0.216 19 A C 2.140 179.639 177.584 -0.142 0.000 1.181 19 A CA 2.171 54.052 52.037 -0.261 0.000 0.620 19 A CB -1.410 17.320 19.000 -0.450 0.000 0.819 19 A HN 0.453 nan 8.150 nan 0.000 0.442 20 T N 0.196 114.760 114.554 0.017 0.000 2.684 20 T HA -0.217 4.134 4.350 0.000 0.000 0.267 20 T C 2.064 176.818 174.700 0.090 0.000 1.036 20 T CA 1.902 64.064 62.100 0.103 0.000 1.148 20 T CB -0.316 68.616 68.868 0.107 0.000 0.863 20 T HN 0.629 nan 8.240 nan 0.000 0.436 21 Q N 0.418 120.213 119.800 -0.007 0.000 2.119 21 Q HA 0.049 4.389 4.340 0.000 0.000 0.201 21 Q C 2.706 178.620 176.000 -0.145 0.000 0.972 21 Q CA 1.199 56.959 55.803 -0.071 0.000 0.847 21 Q CB -0.305 28.360 28.738 -0.120 0.000 0.903 21 Q HN 0.562 nan 8.270 nan 0.000 0.433 22 A N 0.723 123.397 122.820 -0.243 0.000 1.902 22 A HA -0.174 4.146 4.320 0.000 0.000 0.217 22 A C 1.974 179.469 177.584 -0.148 0.000 1.181 22 A CA 1.212 53.106 52.037 -0.237 0.000 0.623 22 A CB -0.486 18.369 19.000 -0.242 0.000 0.818 22 A HN 0.316 nan 8.150 nan 0.000 0.443 23 I N -1.887 118.600 120.570 -0.137 0.000 2.500 23 I HA -0.121 4.049 4.170 0.000 0.000 0.252 23 I C 2.235 178.148 176.117 -0.341 0.000 1.142 23 I CA 0.972 62.138 61.300 -0.223 0.000 1.451 23 I CB -0.203 37.654 38.000 -0.239 0.000 1.093 23 I HN 0.396 nan 8.210 nan 0.000 0.430 24 H N -0.684 118.354 119.070 -0.054 0.000 2.615 24 H HA 0.281 4.837 4.556 0.000 0.000 0.275 24 H C 0.663 175.967 175.328 -0.040 0.000 0.981 24 H CA 0.162 56.189 56.048 -0.037 0.000 1.252 24 H CB 0.471 30.210 29.762 -0.038 0.000 1.447 24 H HN -0.014 nan 8.280 nan 0.000 0.498 25 V N 1.473 121.407 119.914 0.034 0.000 2.585 25 V HA 0.156 4.276 4.120 0.000 0.000 0.296 25 V C 1.465 177.558 176.094 -0.001 0.000 1.035 25 V CA 1.282 63.580 62.300 -0.005 0.000 1.084 25 V CB 0.720 32.514 31.823 -0.048 0.000 0.953 25 V HN 0.816 nan 8.190 nan 0.000 0.483 26 G N 3.801 112.607 108.800 0.010 0.000 2.184 26 G HA2 -0.238 3.722 3.960 0.000 0.000 0.264 26 G HA3 -0.238 3.722 3.960 0.000 0.000 0.264 26 G C 0.528 175.482 174.900 0.091 0.000 0.975 26 G CA 0.428 45.551 45.100 0.039 0.000 0.642 26 G HN 0.663 nan 8.290 nan 0.000 0.536 27 Q N 0.393 120.243 119.800 0.082 0.000 2.179 27 Q HA 0.176 4.516 4.340 0.000 0.000 0.213 27 Q C 0.217 176.299 176.000 0.137 0.000 0.833 27 Q CA -0.184 55.705 55.803 0.143 0.000 0.990 27 Q CB 0.550 29.330 28.738 0.071 0.000 1.132 27 Q HN 0.566 nan 8.270 nan 0.000 0.493 28 D N 3.137 123.562 120.400 0.042 0.000 2.520 28 D HA -0.032 4.608 4.640 0.000 0.000 0.243 28 D C -1.544 174.714 176.300 -0.069 0.000 1.160 28 D CA -1.278 52.712 54.000 -0.016 0.000 0.877 28 D CB 1.353 42.098 40.800 -0.091 0.000 1.150 28 D HN -0.045 nan 8.370 nan 0.000 0.494 29 P HA -0.106 nan 4.420 nan 0.000 0.223 29 P C 0.784 178.030 177.300 -0.089 0.000 1.144 29 P CA 0.715 63.865 63.100 0.082 0.000 0.783 29 P CB 0.344 32.119 31.700 0.124 0.000 0.771 30 E N -0.394 119.716 120.200 -0.150 0.000 2.401 30 E HA -0.148 4.202 4.350 0.000 0.000 0.199 30 E C 1.877 178.292 176.600 -0.309 0.000 1.023 30 E CA 0.817 57.117 56.400 -0.166 0.000 0.859 30 E CB -0.676 28.950 29.700 -0.123 0.000 0.780 30 E HN 0.413 nan 8.360 nan 0.000 0.523 31 Q N -1.360 118.047 119.800 -0.654 0.000 2.297 31 Q HA -0.053 4.287 4.340 0.000 0.000 0.204 31 Q C -0.232 175.308 176.000 -0.766 0.000 0.962 31 Q CA 0.612 55.833 55.803 -0.971 0.000 0.879 31 Q CB 0.173 27.834 28.738 -1.795 0.000 0.947 31 Q HN 0.288 nan 8.270 nan 0.000 0.462 32 W N -1.203 120.119 121.300 0.036 0.000 2.666 32 W HA 0.278 4.938 4.660 -0.000 0.000 0.334 32 W C 0.954 177.490 176.519 0.028 0.000 1.051 32 W CA -0.966 56.400 57.345 0.035 0.000 1.224 32 W CB 0.989 30.466 29.460 0.029 0.000 1.405 32 W HN -0.253 nan 8.180 nan 0.000 0.513 33 T N -0.035 114.677 114.554 0.264 0.000 2.759 33 T HA -0.268 4.082 4.350 0.000 0.000 0.269 33 T C 1.889 176.674 174.700 0.142 0.000 1.042 33 T CA 2.195 64.386 62.100 0.152 0.000 1.140 33 T CB -0.335 68.605 68.868 0.120 0.000 0.864 33 T HN 0.565 nan 8.240 nan 0.000 0.455 34 S N 1.000 116.808 115.700 0.181 0.000 2.481 34 S HA -0.050 4.421 4.470 0.000 0.000 0.231 34 S C 0.961 175.647 174.600 0.143 0.000 0.996 34 S CA 0.074 58.352 58.200 0.129 0.000 0.942 34 S CB -0.263 62.991 63.200 0.090 0.000 0.768 34 S HN 0.353 nan 8.310 nan 0.000 0.520 35 R N 0.415 121.039 120.500 0.207 0.000 3.758 35 R HA -0.129 4.211 4.340 0.000 0.000 0.299 35 R C 0.338 176.762 176.300 0.207 0.000 1.182 35 R CA 0.782 56.994 56.100 0.186 0.000 0.809 35 R CB -3.120 27.241 30.300 0.102 0.000 1.249 35 R HN 0.768 nan 8.270 nan 0.000 0.497 36 A N 0.328 123.300 122.820 0.254 0.000 2.567 36 A HA 0.234 4.554 4.320 0.000 0.000 0.240 36 A C 1.726 179.448 177.584 0.230 0.000 1.053 36 A CA 0.434 52.570 52.037 0.164 0.000 0.755 36 A CB 0.499 19.507 19.000 0.014 0.000 0.978 36 A HN 0.088 nan 8.150 nan 0.000 0.507 37 V N 3.107 123.104 119.914 0.138 0.000 2.667 37 V HA -0.086 4.034 4.120 0.000 0.000 0.252 37 V C 0.814 176.982 176.094 0.124 0.000 1.065 37 V CA 1.332 63.708 62.300 0.127 0.000 1.083 37 V CB -0.193 31.677 31.823 0.078 0.000 0.692 37 V HN 0.588 nan 8.190 nan 0.000 0.468 38 V N 1.403 121.374 119.914 0.096 0.000 2.398 38 V HA 0.355 4.475 4.120 0.000 0.000 0.286 38 V C -2.403 173.721 176.094 0.050 0.000 1.026 38 V CA -2.048 60.310 62.300 0.096 0.000 0.868 38 V CB 1.230 33.118 31.823 0.108 0.000 0.982 38 V HN 0.255 nan 8.190 nan 0.000 0.443 39 P HA 0.172 nan 4.420 nan 0.000 0.264 39 P C -2.515 174.576 177.300 -0.348 0.000 1.193 39 P CA -0.708 62.267 63.100 -0.207 0.000 0.763 39 P CB -0.164 31.603 31.700 0.112 0.000 0.810 40 P HA 0.091 nan 4.420 nan 0.000 0.270 40 P C -0.319 176.745 177.300 -0.394 0.000 1.223 40 P CA 0.242 63.034 63.100 -0.513 0.000 0.785 40 P CB 0.316 31.684 31.700 -0.552 0.000 0.923 41 I N 0.604 120.956 120.570 -0.364 0.000 2.291 41 I HA 0.129 4.300 4.170 0.000 0.000 0.292 41 I C 0.671 176.656 176.117 -0.221 0.000 1.064 41 I CA -0.065 61.068 61.300 -0.277 0.000 1.269 41 I CB 0.403 38.201 38.000 -0.337 0.000 1.418 41 I HN 0.180 nan 8.210 nan 0.000 0.485 42 S N 6.743 122.333 115.700 -0.183 0.000 2.399 42 S HA 0.401 4.871 4.470 0.000 0.000 0.301 42 S C 1.003 175.522 174.600 -0.136 0.000 1.093 42 S CA -0.633 57.476 58.200 -0.151 0.000 1.077 42 S CB 0.379 63.508 63.200 -0.118 0.000 0.980 42 S HN 0.592 nan 8.310 nan 0.000 0.494 43 L N 3.424 124.559 121.223 -0.147 0.000 2.509 43 L HA 0.174 4.514 4.340 0.000 0.000 0.222 43 L C 1.472 178.230 176.870 -0.186 0.000 1.123 43 L CA -0.065 54.688 54.840 -0.145 0.000 0.856 43 L CB -0.347 41.634 42.059 -0.129 0.000 0.985 43 L HN 0.558 nan 8.230 nan 0.000 0.456 44 S N 0.607 116.164 115.700 -0.238 0.000 2.626 44 S HA -0.082 4.389 4.470 0.000 0.000 0.303 44 S C 1.608 175.934 174.600 -0.456 0.000 1.256 44 S CA 0.397 58.377 58.200 -0.366 0.000 1.069 44 S CB 0.573 63.464 63.200 -0.515 0.000 0.807 44 S HN 0.494 nan 8.310 nan 0.000 0.500 45 T N 2.056 116.389 114.554 -0.369 0.000 2.995 45 T HA 0.105 4.456 4.350 0.000 0.000 0.269 45 T C 0.927 175.397 174.700 -0.384 0.000 1.091 45 T CA 1.089 62.973 62.100 -0.360 0.000 1.128 45 T CB -0.102 68.628 68.868 -0.230 0.000 0.891 45 T HN 0.563 nan 8.240 nan 0.000 0.492 46 T N -0.091 114.148 114.554 -0.525 0.000 2.841 46 T HA 0.641 4.992 4.350 0.000 0.000 0.296 46 T C -2.225 172.030 174.700 -0.742 0.000 1.166 46 T CA -0.976 60.923 62.100 -0.334 0.000 1.007 46 T CB 1.261 70.146 68.868 0.029 0.000 1.253 46 T HN 0.168 nan 8.240 nan 0.000 0.511 47 F N 1.155 121.164 119.950 0.097 0.000 2.608 47 F HA 0.517 5.044 4.527 0.000 0.000 0.309 47 F C -0.084 175.769 175.800 0.088 0.000 1.103 47 F CA -1.135 56.923 58.000 0.097 0.000 0.954 47 F CB 1.881 40.974 39.000 0.155 0.000 1.267 47 F HN 0.428 nan 8.300 nan 0.000 0.444 48 K N 2.331 122.871 120.400 0.234 0.000 2.350 48 K HA 0.287 4.608 4.320 0.000 0.000 0.279 48 K C -0.796 175.894 176.600 0.149 0.000 1.027 48 K CA -0.142 56.234 56.287 0.149 0.000 0.969 48 K CB 0.659 33.223 32.500 0.107 0.000 0.954 48 K HN 0.723 nan 8.250 nan 0.000 0.474 49 Q N 2.005 121.871 119.800 0.109 0.000 2.309 49 Q HA 0.226 4.566 4.340 0.000 0.000 0.264 49 Q C 0.841 176.877 176.000 0.059 0.000 1.008 49 Q CA -0.566 55.288 55.803 0.085 0.000 0.853 49 Q CB 1.959 30.743 28.738 0.076 0.000 1.314 49 Q HN 0.970 nan 8.270 nan 0.000 0.448 50 G N 0.847 109.675 108.800 0.047 0.000 2.464 50 G HA2 0.235 4.195 3.960 0.000 0.000 0.217 50 G HA3 0.235 4.195 3.960 0.000 0.000 0.217 50 G C 0.199 175.115 174.900 0.027 0.000 1.138 50 G CA 0.819 45.940 45.100 0.034 0.000 0.793 50 G HN 0.640 nan 8.290 nan 0.000 0.539 51 A N -1.007 121.829 122.820 0.026 0.000 2.610 51 A HA 0.688 5.008 4.320 0.000 0.000 0.291 51 A C -3.098 174.499 177.584 0.023 0.000 1.086 51 A CA -1.127 50.922 52.037 0.021 0.000 0.677 51 A CB 0.578 19.587 19.000 0.015 0.000 1.278 51 A HN -0.048 nan 8.150 nan 0.000 0.414 52 P HA 0.352 nan 4.420 nan 0.000 0.263 52 P C 1.128 178.438 177.300 0.017 0.000 1.195 52 P CA 2.031 65.142 63.100 0.019 0.000 0.762 52 P CB 0.680 32.388 31.700 0.014 0.000 0.799 53 G N 1.629 110.441 108.800 0.020 0.000 2.498 53 G HA2 -0.338 3.623 3.960 0.000 0.000 0.229 53 G HA3 -0.338 3.623 3.960 0.000 0.000 0.229 53 G C 0.315 175.223 174.900 0.014 0.000 1.156 53 G CA 0.488 45.598 45.100 0.016 0.000 0.680 53 G HN 0.793 nan 8.290 nan 0.000 0.512 58 F N 0.932 120.689 119.950 -0.321 0.000 2.459 58 F HA 0.384 4.911 4.527 0.000 0.000 0.346 58 F C 1.818 177.419 175.800 -0.332 0.000 1.128 58 F CA 0.582 58.224 58.000 -0.596 0.000 1.268 58 F CB 1.432 39.496 39.000 -1.559 0.000 1.161 58 F HN 0.761 nan 8.300 nan 0.000 0.583 59 E N 0.776 121.034 120.200 0.097 0.000 2.444 59 E HA 0.120 4.471 4.350 0.000 0.000 0.209 59 E C -0.831 176.109 176.600 0.567 0.000 0.806 59 E CA -0.093 56.496 56.400 0.315 0.000 1.240 59 E CB 0.725 30.530 29.700 0.176 0.000 1.238 59 E HN 0.582 nan 8.360 nan 0.000 0.591 60 Y N 0.518 121.025 120.300 0.346 0.000 2.436 60 Y HA 0.207 4.757 4.550 0.000 0.000 0.327 60 Y C 0.866 176.956 175.900 0.315 0.000 1.138 60 Y CA -0.438 57.855 58.100 0.321 0.000 1.042 60 Y CB 2.201 40.753 38.460 0.154 0.000 1.302 60 Y HN -0.028 nan 8.280 nan 0.000 0.439 61 S N 3.933 119.561 115.700 -0.121 0.000 2.374 61 S HA -0.249 4.221 4.470 0.000 0.000 0.227 61 S C 2.051 176.582 174.600 -0.115 0.000 1.037 61 S CA 2.357 60.515 58.200 -0.070 0.000 1.024 61 S CB -0.217 62.847 63.200 -0.225 0.000 0.861 61 S HN 0.861 nan 8.310 nan 0.000 0.456 62 R N 0.201 120.548 120.500 -0.256 0.000 2.105 62 R HA -0.047 4.293 4.340 0.000 0.000 0.239 62 R C 2.280 178.608 176.300 0.046 0.000 1.135 62 R CA 1.921 57.986 56.100 -0.059 0.000 0.967 62 R CB -0.503 29.825 30.300 0.046 0.000 0.861 62 R HN 0.454 nan 8.270 nan 0.000 0.442 63 S N -1.053 114.729 115.700 0.137 0.000 2.387 63 S HA 0.137 4.608 4.470 0.000 0.000 0.226 63 S C 0.681 175.341 174.600 0.100 0.000 1.026 63 S CA 0.843 59.117 58.200 0.123 0.000 0.972 63 S CB 0.526 63.830 63.200 0.173 0.000 0.814 63 S HN 0.648 nan 8.310 nan 0.000 0.477 64 G N 1.121 110.001 108.800 0.135 0.000 2.473 64 G HA2 0.488 4.448 3.960 0.000 0.000 0.298 64 G HA3 0.488 4.448 3.960 0.000 0.000 0.298 64 G C -1.918 173.087 174.900 0.175 0.000 1.575 64 G CA -0.994 44.215 45.100 0.181 0.000 0.846 64 G HN 0.361 nan 8.290 nan 0.000 0.585 65 N N 0.696 119.416 118.700 0.033 0.000 2.710 65 N HA 0.687 5.427 4.740 0.000 0.000 0.257 65 N C -2.530 172.732 175.510 -0.415 0.000 1.327 65 N CA -1.577 51.226 53.050 -0.410 0.000 0.861 65 N CB 2.436 40.852 38.487 -0.118 0.000 1.532 65 N HN 0.133 nan 8.380 nan 0.000 0.499 66 P HA -0.109 nan 4.420 nan 0.000 0.215 66 P C 0.793 178.139 177.300 0.076 0.000 1.157 66 P CA 1.774 64.788 63.100 -0.144 0.000 0.868 66 P CB 0.032 31.703 31.700 -0.048 0.000 0.788 67 T N -0.819 113.728 114.554 -0.011 0.000 2.777 67 T HA -0.117 4.233 4.350 0.000 0.000 0.266 67 T C 1.920 176.649 174.700 0.049 0.000 1.040 67 T CA 1.061 63.180 62.100 0.033 0.000 1.141 67 T CB -0.464 68.401 68.868 -0.005 0.000 0.868 67 T HN 0.104 nan 8.240 nan 0.000 0.444 68 R N 1.135 121.646 120.500 0.019 0.000 2.081 68 R HA -0.100 4.240 4.340 0.000 0.000 0.235 68 R C 2.090 178.421 176.300 0.051 0.000 1.131 68 R CA 1.560 57.671 56.100 0.018 0.000 0.960 68 R CB -0.198 30.096 30.300 -0.009 0.000 0.856 68 R HN 0.254 nan 8.270 nan 0.000 0.436 69 N N 0.110 118.867 118.700 0.095 0.000 2.166 69 N HA -0.151 4.589 4.740 0.000 0.000 0.186 69 N C 1.735 177.316 175.510 0.118 0.000 1.019 69 N CA 1.475 54.605 53.050 0.134 0.000 0.856 69 N CB -0.584 38.043 38.487 0.234 0.000 0.993 69 N HN 0.265 nan 8.380 nan 0.000 0.426 70 C N 0.113 119.498 119.300 0.141 0.000 2.432 70 C HA -0.007 4.453 4.460 0.000 0.000 0.277 70 C C 2.661 177.691 174.990 0.067 0.000 1.249 70 C CA 0.094 59.190 59.018 0.131 0.000 1.725 70 C CB -1.187 26.675 27.740 0.202 0.000 2.028 70 C HN 0.442 nan 8.230 nan 0.000 0.477 71 L N 1.525 122.777 121.223 0.047 0.000 2.046 71 L HA -0.134 4.206 4.340 0.000 0.000 0.208 71 L C 2.370 179.245 176.870 0.008 0.000 1.077 71 L CA 1.948 56.794 54.840 0.010 0.000 0.747 71 L CB -0.928 41.131 42.059 0.000 0.000 0.896 71 L HN 0.381 nan 8.230 nan 0.000 0.432 72 E N -0.519 119.696 120.200 0.025 0.000 2.077 72 E HA -0.242 4.108 4.350 0.000 0.000 0.193 72 E C 2.168 178.784 176.600 0.026 0.000 0.989 72 E CA 1.363 57.782 56.400 0.032 0.000 0.800 72 E CB -0.108 29.620 29.700 0.047 0.000 0.746 72 E HN 0.500 nan 8.360 nan 0.000 0.452 73 K N 0.406 120.821 120.400 0.025 0.000 2.026 73 K HA -0.137 4.183 4.320 0.000 0.000 0.208 73 K C 2.237 178.819 176.600 -0.029 0.000 1.048 73 K CA 1.085 57.373 56.287 0.000 0.000 0.929 73 K CB -0.161 32.343 32.500 0.006 0.000 0.713 73 K HN 0.051 nan 8.250 nan 0.000 0.439 74 A N 1.030 123.832 122.820 -0.030 0.000 1.865 74 A HA -0.147 4.173 4.320 0.000 0.000 0.217 74 A C 2.379 179.910 177.584 -0.089 0.000 1.191 74 A CA 1.658 53.655 52.037 -0.066 0.000 0.623 74 A CB -0.808 18.153 19.000 -0.065 0.000 0.826 74 A HN 0.084 nan 8.150 nan 0.000 0.444 75 V N -0.014 119.865 119.914 -0.060 0.000 2.287 75 V HA -0.280 3.840 4.120 0.000 0.000 0.248 75 V C 3.079 179.153 176.094 -0.032 0.000 1.053 75 V CA 2.043 64.309 62.300 -0.057 0.000 1.027 75 V CB -1.427 30.383 31.823 -0.023 0.000 0.646 75 V HN 0.645 nan 8.190 nan 0.000 0.447 76 A N 0.199 123.010 122.820 -0.014 0.000 1.873 76 A HA -0.248 4.072 4.320 0.000 0.000 0.218 76 A C 2.475 180.023 177.584 -0.060 0.000 1.193 76 A CA 2.662 54.688 52.037 -0.019 0.000 0.629 76 A CB -1.054 17.925 19.000 -0.035 0.000 0.826 76 A HN 0.631 nan 8.150 nan 0.000 0.447 77 A N -0.323 122.445 122.820 -0.087 0.000 1.892 77 A HA -0.143 4.177 4.320 0.000 0.000 0.218 77 A C 2.189 179.690 177.584 -0.139 0.000 1.188 77 A CA 1.737 53.707 52.037 -0.112 0.000 0.631 77 A CB -0.721 18.206 19.000 -0.121 0.000 0.822 77 A HN 0.520 nan 8.150 nan 0.000 0.447 78 L N -0.726 120.387 121.223 -0.184 0.000 2.083 78 L HA -0.164 4.176 4.340 0.000 0.000 0.209 78 L C 1.705 178.572 176.870 -0.005 0.000 1.083 78 L CA 1.358 56.059 54.840 -0.232 0.000 0.752 78 L CB -0.618 41.263 42.059 -0.297 0.000 0.899 78 L HN 0.344 nan 8.230 nan 0.000 0.433 79 D N 0.119 120.526 120.400 0.011 0.000 2.347 79 D HA -0.012 4.628 4.640 0.000 0.000 0.215 79 D C 1.518 177.791 176.300 -0.045 0.000 0.976 79 D CA 1.064 55.090 54.000 0.044 0.000 0.884 79 D CB 0.252 41.120 40.800 0.113 0.000 0.915 79 D HN 0.420 nan 8.370 nan 0.000 0.526 80 G N 0.789 109.544 108.800 -0.076 0.000 2.176 80 G HA2 -0.202 3.758 3.960 0.000 0.000 0.252 80 G HA3 -0.202 3.758 3.960 0.000 0.000 0.252 80 G C 0.362 175.218 174.900 -0.074 0.000 1.024 80 G CA 0.403 45.449 45.100 -0.090 0.000 0.755 80 G HN 0.578 nan 8.290 nan 0.000 0.507 81 A N -0.736 122.045 122.820 -0.064 0.000 2.295 81 A HA 0.810 5.130 4.320 0.000 0.000 0.318 81 A C 1.235 178.727 177.584 -0.154 0.000 1.134 81 A CA 0.201 52.197 52.037 -0.069 0.000 0.827 81 A CB 0.729 19.727 19.000 -0.004 0.000 1.136 81 A HN 0.209 nan 8.150 nan 0.000 0.493 82 K N -0.277 119.971 120.400 -0.253 0.000 2.155 82 K HA -0.006 4.315 4.320 0.000 0.000 0.203 82 K C -0.735 175.423 176.600 -0.737 0.000 1.052 82 K CA 1.409 57.351 56.287 -0.575 0.000 0.948 82 K CB -0.090 31.909 32.500 -0.836 0.000 0.728 82 K HN 0.695 nan 8.250 nan 0.000 0.448 83 Y N -1.523 118.689 120.300 -0.147 0.000 2.534 83 Y HA 0.324 4.875 4.550 0.000 0.000 0.345 83 Y C -0.636 175.229 175.900 -0.059 0.000 1.031 83 Y CA -1.309 56.664 58.100 -0.213 0.000 1.022 83 Y CB 2.044 40.157 38.460 -0.580 0.000 1.292 83 Y HN -0.112 nan 8.280 nan 0.000 0.459 84 C N 3.399 122.796 119.300 0.162 0.000 2.888 84 C HA 0.858 5.319 4.460 0.000 0.000 0.308 84 C C -1.895 173.182 174.990 0.145 0.000 1.213 84 C CA -0.772 58.340 59.018 0.158 0.000 1.461 84 C CB 0.380 28.186 27.740 0.110 0.000 1.934 84 C HN 0.746 nan 8.230 nan 0.000 0.474 85 L N 4.566 125.870 121.223 0.136 0.000 2.362 85 L HA 0.808 5.149 4.340 0.000 0.000 0.275 85 L C 0.398 177.143 176.870 -0.209 0.000 0.998 85 L CA -0.138 54.675 54.840 -0.046 0.000 0.820 85 L CB 1.495 43.550 42.059 -0.006 0.000 1.270 85 L HN 0.852 nan 8.230 nan 0.000 0.415 86 A N 2.626 125.223 122.820 -0.372 0.000 2.312 86 A HA 0.915 5.235 4.320 0.000 0.000 0.326 86 A C -1.034 176.152 177.584 -0.663 0.000 1.172 86 A CA -0.226 51.631 52.037 -0.301 0.000 0.821 86 A CB 0.482 19.407 19.000 -0.125 0.000 1.166 86 A HN 0.505 nan 8.150 nan 0.000 0.493 87 F N -0.146 119.840 119.950 0.060 0.000 2.620 87 F HA 0.556 5.083 4.527 0.001 0.000 0.320 87 F C 1.320 177.138 175.800 0.029 0.000 1.069 87 F CA -0.088 57.936 58.000 0.040 0.000 0.953 87 F CB 2.060 41.086 39.000 0.042 0.000 1.322 87 F HN 0.623 nan 8.300 nan 0.000 0.479 88 A N 0.456 123.408 122.820 0.220 0.000 2.019 88 A HA 0.134 4.454 4.320 0.000 0.000 0.219 88 A C 0.607 178.250 177.584 0.098 0.000 1.164 88 A CA 1.723 53.829 52.037 0.114 0.000 0.644 88 A CB -0.621 18.428 19.000 0.082 0.000 0.805 88 A HN 0.764 nan 8.150 nan 0.000 0.449 89 S N -4.995 110.778 115.700 0.122 0.000 2.587 89 S HA 0.519 4.990 4.470 0.000 0.000 0.269 89 S C 0.910 175.568 174.600 0.097 0.000 1.154 89 S CA 0.048 58.298 58.200 0.084 0.000 0.824 89 S CB 0.832 64.056 63.200 0.039 0.000 1.118 89 S HN 0.761 nan 8.310 nan 0.000 0.462 90 G N 0.545 109.392 108.800 0.079 0.000 2.440 90 G HA2 -0.060 3.900 3.960 0.000 0.000 0.218 90 G HA3 -0.060 3.900 3.960 0.000 0.000 0.218 90 G C 1.131 176.046 174.900 0.026 0.000 1.154 90 G CA 0.936 46.088 45.100 0.087 0.000 0.767 90 G HN 0.667 nan 8.290 nan 0.000 0.552 91 L N 0.588 121.801 121.223 -0.016 0.000 2.083 91 L HA -0.094 4.246 4.340 0.000 0.000 0.209 91 L C 3.395 180.126 176.870 -0.231 0.000 1.083 91 L CA 1.033 55.800 54.840 -0.121 0.000 0.752 91 L CB -0.391 41.617 42.059 -0.086 0.000 0.899 91 L HN 0.332 nan 8.230 nan 0.000 0.433 92 A N -0.120 122.611 122.820 -0.148 0.000 1.969 92 A HA -0.110 4.210 4.320 0.000 0.000 0.218 92 A C 2.530 179.889 177.584 -0.374 0.000 1.169 92 A CA 1.495 53.416 52.037 -0.193 0.000 0.635 92 A CB -0.529 18.447 19.000 -0.041 0.000 0.810 92 A HN 0.402 nan 8.150 nan 0.000 0.445 93 A N -0.792 121.824 122.820 -0.338 0.000 1.902 93 A HA -0.091 4.229 4.320 0.000 0.000 0.217 93 A C 2.308 179.707 177.584 -0.308 0.000 1.181 93 A CA 2.300 54.007 52.037 -0.550 0.000 0.623 93 A CB -1.229 17.740 19.000 -0.051 0.000 0.818 93 A HN 0.420 nan 8.150 nan 0.000 0.443 94 T N -0.272 114.169 114.554 -0.187 0.000 2.737 94 T HA -0.108 4.242 4.350 0.000 0.000 0.265 94 T C 1.890 176.370 174.700 -0.366 0.000 1.038 94 T CA 1.556 63.510 62.100 -0.244 0.000 1.144 94 T CB -0.463 68.085 68.868 -0.534 0.000 0.866 94 T HN 0.157 nan 8.240 nan 0.000 0.434 95 V N 1.774 121.355 119.914 -0.555 0.000 2.332 95 V HA -0.201 3.919 4.120 0.000 0.000 0.248 95 V C 2.767 178.831 176.094 -0.051 0.000 1.055 95 V CA 2.087 64.110 62.300 -0.461 0.000 1.038 95 V CB -1.218 30.307 31.823 -0.497 0.000 0.651 95 V HN 0.543 nan 8.190 nan 0.000 0.450 96 T N 0.084 114.505 114.554 -0.221 0.000 2.777 96 T HA -0.052 4.299 4.350 0.000 0.000 0.266 96 T C 1.859 176.568 174.700 0.014 0.000 1.040 96 T CA 1.535 63.529 62.100 -0.177 0.000 1.141 96 T CB -0.250 68.323 68.868 -0.491 0.000 0.868 96 T HN 0.327 nan 8.240 nan 0.000 0.444 97 I N 1.365 121.943 120.570 0.013 0.000 2.208 97 I HA -0.202 3.968 4.170 0.000 0.000 0.245 97 I C 2.674 178.924 176.117 0.223 0.000 1.097 97 I CA 1.189 62.590 61.300 0.168 0.000 1.363 97 I CB -0.643 37.541 38.000 0.307 0.000 1.051 97 I HN 0.243 nan 8.210 nan 0.000 0.413 98 T N -1.118 113.581 114.554 0.240 0.000 2.833 98 T HA -0.221 4.129 4.350 0.000 0.000 0.269 98 T C 1.589 176.373 174.700 0.140 0.000 1.054 98 T CA 1.362 63.616 62.100 0.257 0.000 1.135 98 T CB -0.445 68.660 68.868 0.395 0.000 0.869 98 T HN 0.386 nan 8.240 nan 0.000 0.466 99 H N 0.482 119.610 119.070 0.097 0.000 2.561 99 H HA 0.196 4.752 4.556 0.001 0.000 0.278 99 H C 1.802 177.182 175.328 0.087 0.000 1.014 99 H CA 0.389 56.482 56.048 0.074 0.000 1.211 99 H CB -0.521 29.269 29.762 0.046 0.000 1.365 99 H HN 0.279 nan 8.280 nan 0.000 0.594 100 L N -0.218 121.112 121.223 0.179 0.000 2.265 100 L HA -0.099 4.241 4.340 0.000 0.000 0.215 100 L C 0.759 177.681 176.870 0.088 0.000 1.117 100 L CA 0.528 55.447 54.840 0.132 0.000 0.782 100 L CB -0.225 41.913 42.059 0.131 0.000 0.914 100 L HN 0.211 nan 8.230 nan 0.000 0.441 101 L N -0.584 120.681 121.223 0.069 0.000 2.855 101 L HA 0.332 4.673 4.340 0.000 0.000 0.204 101 L C 0.005 176.887 176.870 0.020 0.000 1.206 101 L CA -0.565 54.298 54.840 0.038 0.000 0.942 101 L CB 0.440 42.518 42.059 0.031 0.000 1.832 101 L HN 0.027 nan 8.230 nan 0.000 0.522 102 K N -0.845 119.561 120.400 0.011 0.000 2.579 102 K HA 0.658 4.979 4.320 0.000 0.000 0.284 102 K C -1.334 175.273 176.600 0.012 0.000 0.990 102 K CA -0.972 55.321 56.287 0.011 0.000 0.880 102 K CB 1.476 33.985 32.500 0.016 0.000 1.488 102 K HN 0.470 nan 8.250 nan 0.000 0.425 103 A N 0.405 123.239 122.820 0.023 0.000 2.598 103 A HA 0.352 4.672 4.320 0.000 0.000 0.239 103 A C 1.345 178.935 177.584 0.011 0.000 1.032 103 A CA 1.546 53.599 52.037 0.026 0.000 0.760 103 A CB -1.318 17.704 19.000 0.037 0.000 0.946 103 A HN 1.559 nan 8.150 nan 0.000 0.512 104 G N 2.041 110.842 108.800 0.003 0.000 2.254 104 G HA2 -0.187 3.773 3.960 0.000 0.000 0.225 104 G HA3 -0.187 3.773 3.960 0.000 0.000 0.225 104 G C 0.008 174.901 174.900 -0.012 0.000 1.003 104 G CA 0.336 45.433 45.100 -0.006 0.000 0.622 104 G HN 0.842 nan 8.290 nan 0.000 0.507 105 D N 0.833 121.226 120.400 -0.012 0.000 2.344 105 D HA 0.484 5.125 4.640 0.000 0.000 0.244 105 D C 0.465 176.742 176.300 -0.039 0.000 1.134 105 D CA 0.192 54.181 54.000 -0.018 0.000 0.930 105 D CB 0.952 41.747 40.800 -0.009 0.000 1.175 105 D HN 0.478 nan 8.370 nan 0.000 0.437 106 Q N 1.005 120.776 119.800 -0.050 0.000 2.309 106 Q HA 0.510 4.850 4.340 0.000 0.000 0.264 106 Q C -1.148 174.786 176.000 -0.111 0.000 1.008 106 Q CA -0.664 55.090 55.803 -0.082 0.000 0.853 106 Q CB 1.196 29.890 28.738 -0.074 0.000 1.314 106 Q HN 0.429 nan 8.270 nan 0.000 0.448 107 I N 4.640 125.097 120.570 -0.189 0.000 2.378 107 I HA 0.361 4.531 4.170 0.000 0.000 0.291 107 I C -0.424 175.496 176.117 -0.329 0.000 0.992 107 I CA -0.718 60.413 61.300 -0.280 0.000 1.154 107 I CB 1.637 39.350 38.000 -0.478 0.000 1.315 107 I HN 0.553 nan 8.210 nan 0.000 0.448 108 I N 5.840 126.264 120.570 -0.244 0.000 2.321 108 I HA 0.276 4.446 4.170 0.000 0.000 0.291 108 I C -0.319 175.662 176.117 -0.227 0.000 0.998 108 I CA -0.335 60.830 61.300 -0.225 0.000 1.227 108 I CB 1.476 39.410 38.000 -0.111 0.000 1.368 108 I HN 0.557 nan 8.210 nan 0.000 0.466 109 C N 7.916 127.025 119.300 -0.318 0.000 2.417 109 C HA 0.544 5.004 4.460 0.000 0.000 0.324 109 C C 0.354 175.394 174.990 0.083 0.000 1.240 109 C CA -0.917 58.014 59.018 -0.145 0.000 1.632 109 C CB 1.091 28.582 27.740 -0.413 0.000 2.241 109 C HN 0.799 nan 8.230 nan 0.000 0.499 110 M N 5.043 124.773 119.600 0.218 0.000 2.240 110 M HA 0.092 4.572 4.480 0.000 0.000 0.346 110 M C 1.377 177.869 176.300 0.319 0.000 1.236 110 M CA 0.637 56.072 55.300 0.225 0.000 0.986 110 M CB 0.336 33.064 32.600 0.213 0.000 1.786 110 M HN 0.812 nan 8.290 nan 0.000 0.457 111 D N 1.608 122.162 120.400 0.256 0.000 2.178 111 D HA -0.113 4.527 4.640 0.000 0.000 0.202 111 D C -0.175 176.233 176.300 0.180 0.000 0.974 111 D CA 1.065 55.222 54.000 0.262 0.000 0.841 111 D CB -0.432 40.467 40.800 0.164 0.000 0.953 111 D HN 0.659 nan 8.370 nan 0.000 0.478 112 D N 0.099 120.596 120.400 0.162 0.000 2.427 112 D HA 0.372 5.012 4.640 0.000 0.000 0.226 112 D C -0.467 175.947 176.300 0.191 0.000 1.076 112 D CA -0.678 53.405 54.000 0.138 0.000 0.849 112 D CB 1.236 42.092 40.800 0.093 0.000 1.052 112 D HN 0.058 nan 8.370 nan 0.000 0.515 113 V N 1.576 121.635 119.914 0.241 0.000 3.160 113 V HA 0.526 4.647 4.120 0.000 0.000 0.310 113 V C -0.465 175.833 176.094 0.340 0.000 1.181 113 V CA -1.318 61.159 62.300 0.296 0.000 1.047 113 V CB 0.953 33.002 31.823 0.376 0.000 1.068 113 V HN 0.401 nan 8.190 nan 0.000 0.441 114 Y N 2.126 122.547 120.300 0.202 0.000 2.944 114 Y HA 0.255 4.805 4.550 0.001 0.000 0.340 114 Y C 1.469 177.311 175.900 -0.096 0.000 1.275 114 Y CA 0.862 59.012 58.100 0.083 0.000 1.590 114 Y CB 0.671 39.177 38.460 0.076 0.000 1.218 114 Y HN 1.036 nan 8.280 nan 0.000 0.576 115 G N 4.519 112.652 108.800 -1.112 0.000 2.505 115 G HA2 -0.333 3.628 3.960 0.000 0.000 0.220 115 G HA3 -0.333 3.628 3.960 0.000 0.000 0.220 115 G C 1.622 176.090 174.900 -0.719 0.000 1.145 115 G CA 0.844 45.433 45.100 -0.851 0.000 0.761 115 G HN 1.023 nan 8.290 nan 0.000 0.571 116 G N -0.177 107.881 108.800 -1.236 0.000 2.432 116 G HA2 -0.115 3.845 3.960 0.000 0.000 0.219 116 G HA3 -0.115 3.845 3.960 0.000 0.000 0.219 116 G C 1.824 176.591 174.900 -0.221 0.000 1.135 116 G CA 1.716 46.480 45.100 -0.561 0.000 0.767 116 G HN 0.409 nan 8.290 nan 0.000 0.550 117 T N 0.869 115.337 114.554 -0.144 0.000 2.737 117 T HA -0.145 4.206 4.350 0.000 0.000 0.265 117 T C 2.294 176.968 174.700 -0.044 0.000 1.038 117 T CA 1.120 63.141 62.100 -0.133 0.000 1.144 117 T CB -0.292 68.591 68.868 0.026 0.000 0.866 117 T HN 0.314 nan 8.240 nan 0.000 0.434 118 N N 1.375 120.120 118.700 0.076 0.000 2.043 118 N HA -0.163 4.577 4.740 0.000 0.000 0.193 118 N C 2.116 177.701 175.510 0.125 0.000 1.037 118 N CA 1.530 54.700 53.050 0.200 0.000 0.851 118 N CB -0.254 38.227 38.487 -0.010 0.000 1.027 118 N HN 0.350 nan 8.380 nan 0.000 0.422 119 R N -0.698 119.789 120.500 -0.021 0.000 2.094 119 R HA -0.236 4.105 4.340 0.000 0.000 0.239 119 R C 2.402 178.715 176.300 0.022 0.000 1.137 119 R CA 1.852 57.942 56.100 -0.017 0.000 0.943 119 R CB -0.722 29.537 30.300 -0.068 0.000 0.850 119 R HN 0.382 nan 8.270 nan 0.000 0.433 120 Y N 0.461 120.678 120.300 -0.138 0.000 2.114 120 Y HA -0.228 4.322 4.550 0.001 0.000 0.284 120 Y C 1.773 177.622 175.900 -0.085 0.000 1.143 120 Y CA 1.712 59.702 58.100 -0.183 0.000 1.135 120 Y CB -0.640 37.584 38.460 -0.394 0.000 0.980 120 Y HN 0.017 nan 8.280 nan 0.000 0.499 121 F N 0.418 120.197 119.950 -0.286 0.000 2.075 121 F HA -0.101 4.427 4.527 0.000 0.000 0.297 121 F C 2.840 178.532 175.800 -0.180 0.000 1.113 121 F CA 1.925 59.709 58.000 -0.360 0.000 1.218 121 F CB -1.114 37.748 39.000 -0.229 0.000 0.984 121 F HN -0.021 nan 8.300 nan 0.000 0.472 122 R N 0.112 120.757 120.500 0.242 0.000 2.073 122 R HA -0.154 4.186 4.340 0.000 0.000 0.234 122 R C 1.911 178.247 176.300 0.061 0.000 1.134 122 R CA 1.770 57.994 56.100 0.207 0.000 0.952 122 R CB -0.144 30.292 30.300 0.225 0.000 0.850 122 R HN 0.377 nan 8.270 nan 0.000 0.433 123 Q N -1.305 118.506 119.800 0.018 0.000 2.378 123 Q HA 0.070 4.410 4.340 0.000 0.000 0.216 123 Q C 1.504 177.495 176.000 -0.014 0.000 0.892 123 Q CA 0.351 56.154 55.803 -0.001 0.000 0.931 123 Q CB 1.217 29.960 28.738 0.008 0.000 1.086 123 Q HN 0.172 nan 8.270 nan 0.000 0.528 124 V N -0.474 119.406 119.914 -0.056 0.000 3.001 124 V HA 0.133 4.253 4.120 0.000 0.000 0.228 124 V C 1.940 178.048 176.094 0.022 0.000 1.204 124 V CA 1.043 63.351 62.300 0.014 0.000 1.247 124 V CB -0.581 31.303 31.823 0.101 0.000 1.093 124 V HN 0.206 nan 8.190 nan 0.000 0.504 125 A N 1.417 124.062 122.820 -0.292 0.000 1.940 125 A HA -0.217 4.103 4.320 0.000 0.000 0.219 125 A C 2.422 180.003 177.584 -0.004 0.000 1.176 125 A CA 2.447 54.383 52.037 -0.167 0.000 0.631 125 A CB -0.824 17.951 19.000 -0.375 0.000 0.814 125 A HN 0.728 nan 8.150 nan 0.000 0.446 126 S N -0.301 115.365 115.700 -0.057 0.000 2.442 126 S HA -0.130 4.340 4.470 0.000 0.000 0.236 126 S C 1.271 175.820 174.600 -0.085 0.000 1.007 126 S CA 1.309 59.476 58.200 -0.055 0.000 0.965 126 S CB -0.274 62.899 63.200 -0.045 0.000 0.773 126 S HN 0.594 nan 8.310 nan 0.000 0.504 127 E N 0.126 120.239 120.200 -0.145 0.000 2.478 127 E HA 0.168 4.519 4.350 0.000 0.000 0.194 127 E C -0.258 175.970 176.600 -0.619 0.000 1.045 127 E CA 0.235 56.413 56.400 -0.372 0.000 0.868 127 E CB -0.056 29.352 29.700 -0.487 0.000 0.885 127 E HN 0.733 nan 8.360 nan 0.000 0.505 128 F N 0.127 120.050 119.950 -0.045 0.000 2.908 128 F HA 0.315 4.842 4.527 0.001 0.000 0.328 128 F C 1.300 177.074 175.800 -0.044 0.000 1.211 128 F CA -0.097 57.880 58.000 -0.038 0.000 1.291 128 F CB 1.006 39.980 39.000 -0.043 0.000 0.962 128 F HN -0.004 nan 8.300 nan 0.000 0.505 129 G N 0.708 109.529 108.800 0.034 0.000 2.143 129 G HA2 -0.290 3.670 3.960 0.000 0.000 0.249 129 G HA3 -0.290 3.670 3.960 0.000 0.000 0.249 129 G C -0.088 174.815 174.900 0.005 0.000 0.981 129 G CA -0.309 44.801 45.100 0.015 0.000 0.665 129 G HN 0.315 nan 8.290 nan 0.000 0.528 130 L N 0.559 121.783 121.223 0.003 0.000 2.295 130 L HA 0.512 4.852 4.340 0.000 0.000 0.285 130 L C 0.697 177.532 176.870 -0.058 0.000 1.035 130 L CA -0.917 53.906 54.840 -0.028 0.000 0.806 130 L CB 1.566 43.609 42.059 -0.026 0.000 1.214 130 L HN -0.021 nan 8.230 nan 0.000 0.426 131 K N 4.244 124.600 120.400 -0.073 0.000 2.234 131 K HA 0.407 4.727 4.320 0.000 0.000 0.282 131 K C -0.983 175.527 176.600 -0.150 0.000 1.039 131 K CA -0.547 55.687 56.287 -0.089 0.000 0.928 131 K CB 0.993 33.450 32.500 -0.071 0.000 1.039 131 K HN 0.390 nan 8.250 nan 0.000 0.470 132 I N 2.773 123.241 120.570 -0.170 0.000 2.378 132 I HA 0.213 4.383 4.170 0.000 0.000 0.291 132 I C -0.256 175.699 176.117 -0.269 0.000 0.992 132 I CA -0.653 60.462 61.300 -0.308 0.000 1.154 132 I CB 1.361 39.165 38.000 -0.325 0.000 1.315 132 I HN 0.391 nan 8.210 nan 0.000 0.448 133 S N 6.299 121.793 115.700 -0.343 0.000 2.519 133 S HA 0.626 5.097 4.470 0.000 0.000 0.309 133 S C -0.632 173.774 174.600 -0.324 0.000 1.100 133 S CA -0.448 57.626 58.200 -0.211 0.000 1.059 133 S CB 1.022 64.149 63.200 -0.121 0.000 1.008 133 S HN 0.260 nan 8.310 nan 0.000 0.478 134 F N 2.193 122.127 119.950 -0.026 0.000 2.405 134 F HA 0.549 5.076 4.527 0.000 0.000 0.355 134 F C 0.108 175.913 175.800 0.008 0.000 1.121 134 F CA -0.568 57.431 58.000 -0.001 0.000 1.112 134 F CB 1.039 40.050 39.000 0.017 0.000 1.126 134 F HN 0.190 nan 8.300 nan 0.000 0.481 135 V N 2.283 122.293 119.914 0.160 0.000 2.709 135 V HA 0.194 4.314 4.120 0.000 0.000 0.308 135 V C -0.745 175.410 176.094 0.102 0.000 1.062 135 V CA -1.032 61.326 62.300 0.097 0.000 0.901 135 V CB 2.167 34.014 31.823 0.040 0.000 1.003 135 V HN 0.516 nan 8.190 nan 0.000 0.425 136 D N 2.379 122.828 120.400 0.082 0.000 2.455 136 D HA 0.100 4.741 4.640 0.000 0.000 0.234 136 D C 0.943 177.277 176.300 0.057 0.000 1.224 136 D CA -0.000 54.044 54.000 0.073 0.000 0.999 136 D CB 0.375 41.210 40.800 0.059 0.000 1.072 136 D HN 0.599 nan 8.370 nan 0.000 0.514 137 C N 1.716 121.052 119.300 0.059 0.000 2.491 137 C HA -0.053 4.407 4.460 0.000 0.000 0.277 137 C C 2.519 177.531 174.990 0.037 0.000 1.455 137 C CA 0.659 59.701 59.018 0.041 0.000 1.758 137 C CB -1.600 26.162 27.740 0.036 0.000 1.745 137 C HN 0.710 nan 8.230 nan 0.000 0.558 138 S N 0.182 115.910 115.700 0.046 0.000 2.515 138 S HA -0.013 4.458 4.470 0.000 0.000 0.231 138 S C 0.423 175.045 174.600 0.036 0.000 0.987 138 S CA 0.727 58.953 58.200 0.044 0.000 0.936 138 S CB -0.326 62.908 63.200 0.057 0.000 0.766 138 S HN 0.696 nan 8.310 nan 0.000 0.528 139 K N 1.620 122.040 120.400 0.033 0.000 2.414 139 K HA 0.387 4.707 4.320 0.000 0.000 0.251 139 K C 0.916 177.530 176.600 0.023 0.000 1.037 139 K CA -0.236 56.067 56.287 0.026 0.000 0.980 139 K CB 1.005 33.520 32.500 0.026 0.000 1.280 139 K HN 0.405 nan 8.250 nan 0.000 0.451 140 I N -0.112 120.470 120.570 0.020 0.000 2.399 140 I HA -0.310 3.860 4.170 0.000 0.000 0.254 140 I C 1.251 177.380 176.117 0.021 0.000 1.146 140 I CA 1.257 62.569 61.300 0.020 0.000 1.412 140 I CB -0.117 37.894 38.000 0.019 0.000 1.076 140 I HN 0.299 nan 8.210 nan 0.000 0.432 141 K N 1.325 121.736 120.400 0.020 0.000 2.217 141 K HA 0.045 4.365 4.320 0.000 0.000 0.202 141 K C 2.134 178.745 176.600 0.018 0.000 1.051 141 K CA 1.101 57.399 56.287 0.019 0.000 0.952 141 K CB -0.213 32.297 32.500 0.017 0.000 0.736 141 K HN 0.442 nan 8.250 nan 0.000 0.453 142 L N 0.805 122.039 121.223 0.019 0.000 2.093 142 L HA -0.155 4.185 4.340 0.000 0.000 0.208 142 L C 2.417 179.297 176.870 0.016 0.000 1.085 142 L CA 0.428 55.279 54.840 0.019 0.000 0.755 142 L CB -0.406 41.668 42.059 0.024 0.000 0.904 142 L HN 0.140 nan 8.230 nan 0.000 0.435 143 L N 0.318 121.551 121.223 0.016 0.000 2.005 143 L HA -0.203 4.137 4.340 0.000 0.000 0.207 143 L C 2.397 179.272 176.870 0.008 0.000 1.072 143 L CA 1.841 56.686 54.840 0.009 0.000 0.744 143 L CB -0.583 41.480 42.059 0.007 0.000 0.895 143 L HN 0.203 nan 8.230 nan 0.000 0.433 144 E N -0.509 119.701 120.200 0.016 0.000 2.070 144 E HA -0.263 4.087 4.350 0.000 0.000 0.197 144 E C 2.088 178.696 176.600 0.013 0.000 1.004 144 E CA 1.557 57.971 56.400 0.023 0.000 0.805 144 E CB -0.273 29.448 29.700 0.035 0.000 0.744 144 E HN 0.627 nan 8.360 nan 0.000 0.451 145 A N 0.510 123.335 122.820 0.009 0.000 2.015 145 A HA -0.041 4.279 4.320 0.000 0.000 0.219 145 A C 2.271 179.852 177.584 -0.004 0.000 1.163 145 A CA 1.592 53.630 52.037 0.002 0.000 0.646 145 A CB -0.540 18.463 19.000 0.005 0.000 0.806 145 A HN 0.396 nan 8.150 nan 0.000 0.448 146 A N -0.469 122.349 122.820 -0.003 0.000 2.016 146 A HA 0.260 4.581 4.320 0.000 0.000 0.217 146 A C 0.975 178.548 177.584 -0.019 0.000 1.162 146 A CA 0.093 52.123 52.037 -0.011 0.000 0.662 146 A CB -0.386 18.607 19.000 -0.011 0.000 0.812 146 A HN 0.453 nan 8.150 nan 0.000 0.450 147 I N 1.749 122.311 120.570 -0.014 0.000 2.618 147 I HA 0.140 4.310 4.170 0.000 0.000 0.284 147 I C 0.931 177.035 176.117 -0.021 0.000 1.146 147 I CA 0.289 61.580 61.300 -0.015 0.000 1.425 147 I CB 0.932 38.934 38.000 0.002 0.000 1.383 147 I HN 0.363 nan 8.210 nan 0.000 0.562 148 T N 2.793 117.333 114.554 -0.024 0.000 2.926 148 T HA 0.455 4.805 4.350 0.000 0.000 0.289 148 T C -2.167 172.520 174.700 -0.021 0.000 1.054 148 T CA -1.906 60.177 62.100 -0.027 0.000 1.015 148 T CB 1.904 70.755 68.868 -0.029 0.000 1.167 148 T HN 0.223 nan 8.240 nan 0.000 0.526 149 P HA 0.050 nan 4.420 nan 0.000 0.222 149 P C 0.703 177.997 177.300 -0.009 0.000 1.147 149 P CA 0.812 63.903 63.100 -0.014 0.000 0.790 149 P CB 0.053 31.742 31.700 -0.018 0.000 0.780 150 E N -1.812 118.378 120.200 -0.016 0.000 2.478 150 E HA 0.018 4.368 4.350 0.000 0.000 0.194 150 E C 0.210 176.798 176.600 -0.020 0.000 1.045 150 E CA 0.348 56.738 56.400 -0.017 0.000 0.868 150 E CB -0.760 28.927 29.700 -0.023 0.000 0.885 150 E HN 0.139 nan 8.360 nan 0.000 0.505 151 T N 1.748 116.290 114.554 -0.020 0.000 2.817 151 T HA 0.068 4.419 4.350 0.000 0.000 0.295 151 T C 0.878 175.574 174.700 -0.006 0.000 0.958 151 T CA 0.160 62.245 62.100 -0.024 0.000 1.157 151 T CB 0.610 69.464 68.868 -0.024 0.000 0.898 151 T HN -0.062 nan 8.240 nan 0.000 0.536 152 K N 1.593 121.989 120.400 -0.007 0.000 2.491 152 K HA 0.269 4.589 4.320 0.000 0.000 0.211 152 K C -0.339 176.280 176.600 0.031 0.000 1.210 152 K CA -0.185 56.112 56.287 0.017 0.000 1.003 152 K CB 0.702 33.213 32.500 0.019 0.000 1.009 152 K HN 0.400 nan 8.250 nan 0.000 0.577 153 L N 0.758 121.989 121.223 0.013 0.000 2.470 153 L HA 0.432 4.772 4.340 0.000 0.000 0.268 153 L C -1.613 175.262 176.870 0.008 0.000 0.964 153 L CA -0.779 54.087 54.840 0.043 0.000 0.839 153 L CB 2.248 44.355 42.059 0.080 0.000 1.276 153 L HN -0.247 nan 8.230 nan 0.000 0.403 154 V N 4.716 124.646 119.914 0.028 0.000 2.378 154 V HA 0.373 4.494 4.120 0.000 0.000 0.288 154 V C -1.071 175.069 176.094 0.077 0.000 1.016 154 V CA -0.441 61.867 62.300 0.014 0.000 0.840 154 V CB 1.709 33.513 31.823 -0.031 0.000 0.994 154 V HN 0.797 nan 8.190 nan 0.000 0.431 155 W N 8.281 129.545 121.300 -0.061 0.000 2.294 155 W HA 0.675 5.335 4.660 0.000 0.000 0.314 155 W C -0.822 175.725 176.519 0.046 0.000 1.044 155 W CA -0.705 56.660 57.345 0.032 0.000 1.284 155 W CB 1.517 31.044 29.460 0.112 0.000 1.231 155 W HN 0.649 nan 8.180 nan 0.000 0.419 156 I N 1.698 122.155 120.570 -0.188 0.000 2.740 156 I HA 0.601 4.771 4.170 0.000 0.000 0.303 156 I C -0.776 175.268 176.117 -0.121 0.000 1.044 156 I CA -0.963 60.310 61.300 -0.045 0.000 1.064 156 I CB 2.635 40.610 38.000 -0.041 0.000 1.249 156 I HN 0.271 nan 8.210 nan 0.000 0.433 157 E N 1.850 122.062 120.200 0.020 0.000 2.207 157 E HA 0.576 4.927 4.350 0.000 0.000 0.270 157 E C -1.118 175.468 176.600 -0.025 0.000 0.927 157 E CA -0.846 55.543 56.400 -0.017 0.000 0.799 157 E CB 2.321 32.032 29.700 0.018 0.000 1.172 157 E HN 0.689 nan 8.360 nan 0.000 0.404 158 T N 2.691 117.221 114.554 -0.039 0.000 3.395 158 T HA 0.324 4.675 4.350 0.000 0.000 0.330 158 T C -2.878 171.835 174.700 0.021 0.000 1.076 158 T CA -1.798 60.298 62.100 -0.008 0.000 1.070 158 T CB 1.149 70.019 68.868 0.003 0.000 1.119 158 T HN 0.088 nan 8.240 nan 0.000 0.462 159 P HA 0.232 nan 4.420 nan 0.000 0.272 159 P C 0.070 177.311 177.300 -0.097 0.000 1.223 159 P CA -0.151 62.979 63.100 0.050 0.000 0.784 159 P CB 0.296 32.097 31.700 0.169 0.000 0.923 160 T N -0.766 113.763 114.554 -0.042 0.000 2.898 160 T HA 0.159 4.509 4.350 0.000 0.000 0.301 160 T C 0.232 174.818 174.700 -0.190 0.000 1.049 160 T CA -0.547 61.497 62.100 -0.093 0.000 1.095 160 T CB 0.055 68.943 68.868 0.034 0.000 0.976 160 T HN 0.241 nan 8.240 nan 0.000 0.539 161 N N 3.028 121.607 118.700 -0.203 0.000 2.437 161 N HA 0.362 5.103 4.740 0.000 0.000 0.259 161 N C -1.924 173.653 175.510 0.112 0.000 0.983 161 N CA -2.636 50.380 53.050 -0.058 0.000 0.937 161 N CB 1.695 40.180 38.487 -0.004 0.000 1.122 161 N HN 0.417 nan 8.380 nan 0.000 0.499 162 P HA 0.127 nan 4.420 nan 0.000 0.282 162 P C 0.580 177.921 177.300 0.068 0.000 1.327 162 P CA 0.296 63.420 63.100 0.040 0.000 0.949 162 P CB 0.283 31.889 31.700 -0.157 0.000 1.445 163 T N -3.750 110.826 114.554 0.036 0.000 3.100 163 T HA 0.026 4.377 4.350 0.000 0.000 0.253 163 T C 0.934 175.723 174.700 0.147 0.000 1.118 163 T CA 0.118 62.261 62.100 0.072 0.000 1.058 163 T CB -0.957 67.948 68.868 0.062 0.000 0.953 163 T HN 0.085 nan 8.240 nan 0.000 0.515 164 Q N 0.512 120.418 119.800 0.176 0.000 2.468 164 Q HA -0.154 4.187 4.340 0.000 0.000 0.289 164 Q C -0.664 175.511 176.000 0.292 0.000 1.299 164 Q CA 0.456 56.411 55.803 0.252 0.000 0.838 164 Q CB -1.582 27.368 28.738 0.353 0.000 1.195 164 Q HN 0.652 nan 8.270 nan 0.000 0.456 165 K N 0.312 120.820 120.400 0.180 0.000 2.382 165 K HA 0.370 4.690 4.320 0.000 0.000 0.275 165 K C 0.026 176.720 176.600 0.157 0.000 1.009 165 K CA -0.048 56.340 56.287 0.168 0.000 0.970 165 K CB 1.026 33.590 32.500 0.106 0.000 0.934 165 K HN -0.036 nan 8.250 nan 0.000 0.479 166 V N 4.371 124.387 119.914 0.171 0.000 2.555 166 V HA 0.365 4.485 4.120 0.000 0.000 0.302 166 V C -0.563 175.571 176.094 0.066 0.000 1.038 166 V CA -0.909 61.449 62.300 0.096 0.000 0.887 166 V CB 1.496 33.356 31.823 0.063 0.000 0.991 166 V HN 0.510 nan 8.190 nan 0.000 0.434 167 I N 3.199 123.790 120.570 0.036 0.000 2.404 167 I HA 0.353 4.523 4.170 0.000 0.000 0.293 167 I C 0.067 176.190 176.117 0.009 0.000 0.992 167 I CA -0.314 61.001 61.300 0.024 0.000 1.149 167 I CB 1.591 39.600 38.000 0.016 0.000 1.315 167 I HN 0.509 nan 8.210 nan 0.000 0.446 168 D N 6.215 126.620 120.400 0.007 0.000 2.348 168 D HA 0.134 4.774 4.640 0.000 0.000 0.259 168 D C 1.138 177.438 176.300 -0.000 0.000 1.296 168 D CA 0.399 54.399 54.000 0.000 0.000 0.931 168 D CB 0.570 41.369 40.800 -0.001 0.000 1.067 168 D HN 0.440 nan 8.370 nan 0.000 0.503 169 I N 2.714 123.284 120.570 -0.001 0.000 2.179 169 I HA -0.233 3.938 4.170 0.000 0.000 0.242 169 I C 2.295 178.415 176.117 0.005 0.000 1.088 169 I CA 0.859 62.156 61.300 -0.005 0.000 1.357 169 I CB -0.058 37.940 38.000 -0.003 0.000 1.051 169 I HN 0.463 nan 8.210 nan 0.000 0.409 170 E N 0.917 121.127 120.200 0.017 0.000 2.058 170 E HA -0.207 4.143 4.350 0.000 0.000 0.194 170 E C 2.276 178.904 176.600 0.047 0.000 0.997 170 E CA 1.433 57.854 56.400 0.036 0.000 0.801 170 E CB -0.258 29.459 29.700 0.029 0.000 0.746 170 E HN 0.519 nan 8.360 nan 0.000 0.450 171 G N 0.383 109.197 108.800 0.024 0.000 2.418 171 G HA2 -0.334 3.626 3.960 0.000 0.000 0.217 171 G HA3 -0.334 3.626 3.960 0.000 0.000 0.217 171 G C 1.786 176.712 174.900 0.044 0.000 1.158 171 G CA 0.874 45.991 45.100 0.028 0.000 0.771 171 G HN 0.483 nan 8.290 nan 0.000 0.545 172 C N 0.809 120.116 119.300 0.011 0.000 2.446 172 C HA 0.284 4.744 4.460 0.000 0.000 0.277 172 C C 3.424 178.373 174.990 -0.068 0.000 1.275 172 C CA 1.458 60.465 59.018 -0.018 0.000 1.727 172 C CB -1.055 26.667 27.740 -0.029 0.000 2.010 172 C HN 0.535 nan 8.230 nan 0.000 0.486 173 A N -0.540 122.239 122.820 -0.069 0.000 1.877 173 A HA -0.232 4.088 4.320 0.000 0.000 0.216 173 A C 1.947 179.462 177.584 -0.115 0.000 1.186 173 A CA 2.280 54.215 52.037 -0.171 0.000 0.620 173 A CB -1.414 17.590 19.000 0.007 0.000 0.822 173 A HN 0.867 nan 8.150 nan 0.000 0.443 174 H N -0.184 118.866 119.070 -0.033 0.000 2.289 174 H HA -0.126 4.430 4.556 0.000 0.000 0.296 174 H C 1.812 177.124 175.328 -0.027 0.000 1.091 174 H CA 2.259 58.309 56.048 0.003 0.000 1.274 174 H CB -0.259 29.506 29.762 0.005 0.000 1.364 174 H HN 0.434 nan 8.280 nan 0.000 0.490 175 I N -0.495 120.118 120.570 0.072 0.000 2.118 175 I HA -0.302 3.868 4.170 0.000 0.000 0.241 175 I C 2.310 178.388 176.117 -0.065 0.000 1.070 175 I CA 1.417 62.730 61.300 0.022 0.000 1.327 175 I CB -0.277 37.746 38.000 0.038 0.000 1.034 175 I HN 0.207 nan 8.210 nan 0.000 0.405 176 V N -0.030 119.797 119.914 -0.144 0.000 2.427 176 V HA -0.283 3.837 4.120 0.000 0.000 0.248 176 V C 2.017 178.031 176.094 -0.134 0.000 1.051 176 V CA 1.966 64.161 62.300 -0.174 0.000 1.048 176 V CB -0.970 30.680 31.823 -0.288 0.000 0.666 176 V HN 0.482 nan 8.190 nan 0.000 0.456 177 H N -0.950 118.068 119.070 -0.087 0.000 2.551 177 H HA 0.043 4.599 4.556 0.000 0.000 0.266 177 H C 2.224 177.435 175.328 -0.195 0.000 0.964 177 H CA 0.377 56.357 56.048 -0.114 0.000 1.180 177 H CB 0.267 29.963 29.762 -0.109 0.000 1.408 177 H HN 0.306 nan 8.280 nan 0.000 0.563 178 K N 0.841 121.131 120.400 -0.183 0.000 2.063 178 K HA -0.131 4.190 4.320 0.000 0.000 0.208 178 K C -0.148 176.132 176.600 -0.533 0.000 1.048 178 K CA 1.266 57.318 56.287 -0.392 0.000 0.928 178 K CB 0.134 32.389 32.500 -0.408 0.000 0.713 178 K HN 0.435 nan 8.250 nan 0.000 0.442 179 H N -0.771 118.285 119.070 -0.022 0.000 2.539 179 H HA 0.330 4.886 4.556 0.000 0.000 0.247 179 H C 0.103 175.435 175.328 0.006 0.000 1.363 179 H CA 0.048 56.091 56.048 -0.009 0.000 1.371 179 H CB 1.148 30.904 29.762 -0.010 0.000 1.438 179 H HN 0.530 nan 8.280 nan 0.000 0.523 180 G N 1.613 110.449 108.800 0.061 0.000 2.512 180 G HA2 -0.269 3.691 3.960 0.000 0.000 0.210 180 G HA3 -0.269 3.691 3.960 0.000 0.000 0.210 180 G C -0.592 174.344 174.900 0.059 0.000 1.295 180 G CA -0.507 44.628 45.100 0.058 0.000 0.934 180 G HN 0.525 nan 8.290 nan 0.000 0.554 181 D N 1.048 121.478 120.400 0.050 0.000 2.608 181 D HA 0.470 5.110 4.640 0.000 0.000 0.224 181 D C 0.554 176.894 176.300 0.066 0.000 1.123 181 D CA -0.007 54.022 54.000 0.049 0.000 1.030 181 D CB -0.737 40.082 40.800 0.032 0.000 1.093 181 D HN 0.544 nan 8.370 nan 0.000 0.497 182 I N 2.737 123.368 120.570 0.103 0.000 2.406 182 I HA 0.315 4.485 4.170 0.000 0.000 0.290 182 I C 0.190 176.389 176.117 0.136 0.000 0.999 182 I CA -1.084 60.270 61.300 0.091 0.000 1.124 182 I CB 1.964 39.996 38.000 0.052 0.000 1.289 182 I HN -0.015 nan 8.210 nan 0.000 0.441 183 I N 6.379 127.010 120.570 0.102 0.000 2.371 183 I HA 0.134 4.305 4.170 0.000 0.000 0.290 183 I C -0.365 175.796 176.117 0.073 0.000 1.028 183 I CA -0.402 60.969 61.300 0.117 0.000 1.345 183 I CB 1.133 39.198 38.000 0.109 0.000 1.407 183 I HN 0.344 nan 8.210 nan 0.000 0.501 184 L N 9.027 130.290 121.223 0.067 0.000 2.265 184 L HA 0.457 4.798 4.340 0.000 0.000 0.289 184 L C -0.500 176.335 176.870 -0.057 0.000 1.033 184 L CA -0.216 54.605 54.840 -0.032 0.000 0.814 184 L CB 1.179 43.171 42.059 -0.113 0.000 1.203 184 L HN 0.268 nan 8.230 nan 0.000 0.423 185 V N 5.971 125.798 119.914 -0.144 0.000 2.439 185 V HA 0.446 4.567 4.120 0.000 0.000 0.282 185 V C -0.208 175.620 176.094 -0.444 0.000 1.039 185 V CA -0.661 61.439 62.300 -0.333 0.000 0.913 185 V CB 1.681 33.143 31.823 -0.602 0.000 0.983 185 V HN 0.497 nan 8.190 nan 0.000 0.460 186 V N 3.671 123.362 119.914 -0.371 0.000 2.334 186 V HA 0.290 4.410 4.120 0.000 0.000 0.281 186 V C -0.081 175.763 176.094 -0.416 0.000 1.016 186 V CA -0.628 61.464 62.300 -0.347 0.000 0.832 186 V CB 1.572 33.281 31.823 -0.190 0.000 0.999 186 V HN 0.903 nan 8.190 nan 0.000 0.439 187 D N 4.180 124.308 120.400 -0.453 0.000 2.344 187 D HA 0.037 4.677 4.640 0.000 0.000 0.253 187 D C 0.519 176.705 176.300 -0.190 0.000 1.255 187 D CA 0.188 54.014 54.000 -0.290 0.000 0.894 187 D CB 0.611 41.368 40.800 -0.072 0.000 1.067 187 D HN 0.524 nan 8.370 nan 0.000 0.492 188 N N 2.336 120.855 118.700 -0.303 0.000 2.279 188 N HA 0.046 4.786 4.740 0.000 0.000 0.226 188 N C 0.955 176.528 175.510 0.105 0.000 1.126 188 N CA -0.093 52.860 53.050 -0.162 0.000 0.846 188 N CB 0.338 38.647 38.487 -0.297 0.000 1.050 188 N HN 0.224 nan 8.380 nan 0.000 0.502 189 T N -0.125 114.532 114.554 0.172 0.000 2.665 189 T HA -0.145 4.205 4.350 0.000 0.000 0.268 189 T C 1.137 176.204 174.700 0.612 0.000 1.035 189 T CA 1.295 63.657 62.100 0.436 0.000 1.151 189 T CB -0.298 68.772 68.868 0.336 0.000 0.862 189 T HN 0.222 nan 8.240 nan 0.000 0.438 190 F N 0.655 120.774 119.950 0.283 0.000 2.163 190 F HA 0.077 4.604 4.527 0.000 0.000 0.297 190 F C 2.302 178.244 175.800 0.236 0.000 1.094 190 F CA 0.596 58.792 58.000 0.328 0.000 1.290 190 F CB -0.524 38.610 39.000 0.224 0.000 1.017 190 F HN 0.102 nan 8.300 nan 0.000 0.483 191 M N -0.368 119.461 119.600 0.382 0.000 2.287 191 M HA 0.056 4.536 4.480 0.000 0.000 0.266 191 M C 0.818 177.285 176.300 0.278 0.000 1.079 191 M CA 1.145 56.608 55.300 0.272 0.000 1.146 191 M CB -1.457 31.289 32.600 0.244 0.000 1.374 191 M HN 0.232 nan 8.290 nan 0.000 0.435 192 S N 0.065 115.986 115.700 0.368 0.000 3.522 192 S HA -0.064 4.406 4.470 0.000 0.000 0.829 192 S C -2.074 172.747 174.600 0.368 0.000 1.219 192 S CA 0.014 58.429 58.200 0.359 0.000 1.016 192 S CB -1.621 61.666 63.200 0.145 0.000 0.587 192 S HN 0.261 nan 8.310 nan 0.000 0.357 193 P HA -0.022 nan 4.420 nan 0.000 0.233 193 P C 1.301 178.837 177.300 0.393 0.000 1.167 193 P CA 1.301 64.646 63.100 0.408 0.000 0.770 193 P CB -0.249 31.690 31.700 0.398 0.000 0.837 194 Y N 0.106 120.361 120.300 -0.075 0.000 2.224 194 Y HA -0.133 4.417 4.550 0.000 0.000 0.289 194 Y C 1.849 177.525 175.900 -0.373 0.000 1.146 194 Y CA 1.698 59.350 58.100 -0.746 0.000 1.182 194 Y CB -0.718 37.127 38.460 -1.024 0.000 0.983 194 Y HN -0.170 nan 8.280 nan 0.000 0.524 195 F N -1.344 118.603 119.950 -0.004 0.000 2.694 195 F HA 0.200 4.727 4.527 0.001 0.000 0.292 195 F C 0.700 176.521 175.800 0.035 0.000 1.121 195 F CA 0.016 57.939 58.000 -0.127 0.000 1.352 195 F CB 0.539 39.455 39.000 -0.140 0.000 1.107 195 F HN -0.151 nan 8.300 nan 0.000 0.597 196 Q N 0.476 120.508 119.800 0.387 0.000 2.284 196 Q HA 0.387 4.727 4.340 0.000 0.000 0.269 196 Q C -1.039 175.135 176.000 0.290 0.000 1.026 196 Q CA -0.649 55.353 55.803 0.330 0.000 0.831 196 Q CB 1.821 30.684 28.738 0.207 0.000 1.322 196 Q HN 0.096 nan 8.270 nan 0.000 0.419 197 R N 4.536 125.158 120.500 0.203 0.000 2.477 197 R HA 0.255 4.596 4.340 0.000 0.000 0.285 197 R C -2.061 174.255 176.300 0.028 0.000 1.415 197 R CA -1.743 54.369 56.100 0.020 0.000 1.446 197 R CB 1.073 31.206 30.300 -0.278 0.000 1.110 197 R HN 0.461 nan 8.270 nan 0.000 0.590 198 P HA -0.187 nan 4.420 nan 0.000 0.217 198 P C 0.902 178.207 177.300 0.008 0.000 1.148 198 P CA 1.203 64.309 63.100 0.009 0.000 0.828 198 P CB 0.298 31.980 31.700 -0.030 0.000 0.783 199 L N -1.362 119.864 121.223 0.004 0.000 2.156 199 L HA -0.070 4.270 4.340 0.000 0.000 0.208 199 L C 2.378 179.250 176.870 0.002 0.000 1.095 199 L CA 1.242 56.087 54.840 0.008 0.000 0.770 199 L CB -1.022 41.041 42.059 0.006 0.000 0.914 199 L HN -0.058 nan 8.230 nan 0.000 0.439 200 A N -0.242 122.568 122.820 -0.016 0.000 2.121 200 A HA -0.016 4.304 4.320 0.000 0.000 0.218 200 A C 1.946 179.542 177.584 0.022 0.000 1.154 200 A CA 1.000 53.032 52.037 -0.010 0.000 0.679 200 A CB -0.362 18.615 19.000 -0.037 0.000 0.795 200 A HN 0.430 nan 8.150 nan 0.000 0.458 201 L N -1.902 119.339 121.223 0.030 0.000 2.728 201 L HA 0.343 4.684 4.340 0.000 0.000 0.238 201 L C 1.429 178.329 176.870 0.050 0.000 1.143 201 L CA 0.512 55.376 54.840 0.040 0.000 0.937 201 L CB 0.297 42.379 42.059 0.038 0.000 1.225 201 L HN 0.477 nan 8.230 nan 0.000 0.507 202 G N -0.005 108.830 108.800 0.059 0.000 2.179 202 G HA2 -0.204 3.756 3.960 0.000 0.000 0.220 202 G HA3 -0.204 3.756 3.960 0.000 0.000 0.220 202 G C 0.400 175.389 174.900 0.149 0.000 0.990 202 G CA -0.155 45.008 45.100 0.104 0.000 0.646 202 G HN 0.428 nan 8.290 nan 0.000 0.517 203 A N 0.152 123.019 122.820 0.077 0.000 2.425 203 A HA 0.548 4.868 4.320 0.000 0.000 0.242 203 A C 1.194 178.833 177.584 0.092 0.000 1.077 203 A CA 0.865 52.940 52.037 0.063 0.000 0.781 203 A CB 0.339 19.333 19.000 -0.010 0.000 1.020 203 A HN 0.171 nan 8.150 nan 0.000 0.494 204 D N 0.113 120.576 120.400 0.106 0.000 2.240 204 D HA 0.132 4.772 4.640 0.000 0.000 0.206 204 D C 0.160 176.499 176.300 0.065 0.000 0.963 204 D CA 1.324 55.381 54.000 0.094 0.000 0.863 204 D CB 0.185 41.061 40.800 0.127 0.000 0.973 204 D HN 0.503 nan 8.370 nan 0.000 0.501 205 I N 0.001 120.588 120.570 0.028 0.000 2.582 205 I HA 0.118 4.288 4.170 0.000 0.000 0.292 205 I C -0.556 175.525 176.117 -0.061 0.000 1.066 205 I CA -0.602 60.705 61.300 0.011 0.000 1.053 205 I CB 2.640 40.648 38.000 0.013 0.000 1.241 205 I HN -0.291 nan 8.210 nan 0.000 0.421 206 S N 7.468 123.145 115.700 -0.038 0.000 2.498 206 S HA 0.545 5.016 4.470 0.000 0.000 0.324 206 S C -0.547 173.946 174.600 -0.178 0.000 1.071 206 S CA -0.624 57.499 58.200 -0.128 0.000 1.113 206 S CB 0.637 63.819 63.200 -0.031 0.000 0.976 206 S HN 0.552 nan 8.310 nan 0.000 0.462 207 M N 5.339 124.732 119.600 -0.346 0.000 2.472 207 M HA 0.527 5.007 4.480 0.000 0.000 0.331 207 M C -2.136 173.867 176.300 -0.495 0.000 1.170 207 M CA -0.436 54.725 55.300 -0.232 0.000 1.009 207 M CB 1.372 33.895 32.600 -0.128 0.000 1.672 207 M HN 0.755 nan 8.290 nan 0.000 0.453 208 Y N 0.454 120.839 120.300 0.142 0.000 2.442 208 Y HA 0.296 4.847 4.550 0.001 0.000 0.344 208 Y C 0.166 176.153 175.900 0.146 0.000 0.976 208 Y CA -0.667 57.522 58.100 0.149 0.000 1.040 208 Y CB 2.017 40.566 38.460 0.149 0.000 1.228 208 Y HN 0.673 nan 8.280 nan 0.000 0.451 209 S N 1.865 117.725 115.700 0.267 0.000 2.423 209 S HA 0.388 4.858 4.470 0.000 0.000 0.302 209 S C 0.957 175.681 174.600 0.207 0.000 1.143 209 S CA 0.065 58.372 58.200 0.177 0.000 1.080 209 S CB 0.037 63.271 63.200 0.058 0.000 1.081 209 S HN 0.851 nan 8.310 nan 0.000 0.522 210 A N 4.460 127.392 122.820 0.186 0.000 2.168 210 A HA 0.049 4.369 4.320 0.000 0.000 0.215 210 A C 2.041 179.672 177.584 0.078 0.000 1.152 210 A CA 1.321 53.437 52.037 0.132 0.000 0.716 210 A CB -0.877 18.184 19.000 0.101 0.000 0.794 210 A HN 0.781 nan 8.150 nan 0.000 0.465 211 T N 0.485 115.074 114.554 0.058 0.000 2.802 211 T HA -0.148 4.202 4.350 0.000 0.000 0.269 211 T C 1.552 176.233 174.700 -0.031 0.000 1.062 211 T CA 1.638 63.744 62.100 0.011 0.000 1.133 211 T CB -0.085 68.780 68.868 -0.004 0.000 0.852 211 T HN 0.451 nan 8.240 nan 0.000 0.485 212 K N 0.330 120.720 120.400 -0.016 0.000 3.860 212 K HA 0.270 4.590 4.320 0.000 0.000 0.165 212 K C 1.713 178.256 176.600 -0.095 0.000 1.146 212 K CA 0.233 56.451 56.287 -0.115 0.000 1.673 212 K CB -1.071 31.375 32.500 -0.091 0.000 2.306 212 K HN 0.225 nan 8.250 nan 0.000 0.504 213 Y N 1.146 121.454 120.300 0.013 0.000 2.263 213 Y HA -0.084 4.466 4.550 0.000 0.000 0.292 213 Y C 2.507 178.426 175.900 0.032 0.000 1.130 213 Y CA 0.725 58.828 58.100 0.006 0.000 1.179 213 Y CB -0.043 38.436 38.460 0.031 0.000 0.998 213 Y HN 0.061 nan 8.280 nan 0.000 0.532 214 M N -0.155 119.556 119.600 0.185 0.000 2.065 214 M HA -0.267 4.213 4.480 0.000 0.000 0.259 214 M C 1.955 178.306 176.300 0.085 0.000 1.071 214 M CA 1.729 57.073 55.300 0.074 0.000 1.109 214 M CB -1.350 31.225 32.600 -0.042 0.000 1.313 214 M HN 0.298 nan 8.290 nan 0.000 0.408 215 N N -0.388 118.361 118.700 0.081 0.000 2.080 215 N HA -0.074 4.667 4.740 0.000 0.000 0.189 215 N C 1.250 176.886 175.510 0.210 0.000 1.036 215 N CA 2.341 55.454 53.050 0.106 0.000 0.846 215 N CB -0.242 38.286 38.487 0.068 0.000 1.015 215 N HN 0.504 nan 8.380 nan 0.000 0.423 216 G N -1.497 107.357 108.800 0.090 0.000 2.168 216 G HA2 -0.303 3.657 3.960 0.000 0.000 0.263 216 G HA3 -0.303 3.657 3.960 0.000 0.000 0.263 216 G C 0.264 174.966 174.900 -0.329 0.000 0.977 216 G CA 1.051 46.131 45.100 -0.034 0.000 0.659 216 G HN 0.643 nan 8.290 nan 0.000 0.533 217 H N -0.658 118.303 119.070 -0.181 0.000 2.785 217 H HA 0.473 5.029 4.556 0.001 0.000 0.268 217 H C 1.531 176.669 175.328 -0.317 0.000 1.153 217 H CA 0.449 56.356 56.048 -0.234 0.000 1.111 217 H CB 0.705 30.553 29.762 0.143 0.000 1.633 217 H HN 0.371 nan 8.280 nan 0.000 0.576 218 S N 1.078 116.627 115.700 -0.251 0.000 3.561 218 S HA -0.183 4.288 4.470 0.000 0.000 0.318 218 S C 0.350 174.925 174.600 -0.042 0.000 1.181 218 S CA 1.239 59.318 58.200 -0.202 0.000 0.916 218 S CB -1.097 61.900 63.200 -0.337 0.000 0.966 218 S HN 0.869 nan 8.310 nan 0.000 0.550 219 D N -1.327 119.081 120.400 0.014 0.000 2.602 219 D HA 0.376 5.016 4.640 0.000 0.000 0.265 219 D C -0.237 176.086 176.300 0.038 0.000 1.454 219 D CA -0.080 53.948 54.000 0.046 0.000 0.795 219 D CB 0.002 40.858 40.800 0.093 0.000 1.140 219 D HN 0.281 nan 8.370 nan 0.000 0.486 220 V N 0.696 120.626 119.914 0.026 0.000 2.668 220 V HA 0.380 4.500 4.120 0.000 0.000 0.304 220 V C -0.456 175.651 176.094 0.022 0.000 1.071 220 V CA -0.947 61.369 62.300 0.027 0.000 0.894 220 V CB 2.394 34.236 31.823 0.031 0.000 1.008 220 V HN -0.008 nan 8.190 nan 0.000 0.425 221 V N 6.016 125.945 119.914 0.025 0.000 2.383 221 V HA 0.705 4.825 4.120 0.000 0.000 0.275 221 V C -0.083 176.039 176.094 0.046 0.000 1.036 221 V CA -0.135 62.183 62.300 0.030 0.000 0.889 221 V CB 1.269 33.108 31.823 0.026 0.000 0.985 221 V HN 0.914 nan 8.190 nan 0.000 0.459 222 M N 3.929 123.567 119.600 0.062 0.000 2.605 222 M HA 0.680 5.160 4.480 0.000 0.000 0.281 222 M C -0.770 175.609 176.300 0.131 0.000 1.166 222 M CA -0.295 55.059 55.300 0.090 0.000 0.875 222 M CB 2.337 34.980 32.600 0.073 0.000 1.732 222 M HN 0.749 nan 8.290 nan 0.000 0.504 223 G N 2.781 111.699 108.800 0.196 0.000 2.498 223 G HA2 0.855 4.816 3.960 0.000 0.000 0.312 223 G HA3 0.855 4.816 3.960 0.000 0.000 0.312 223 G C -2.076 173.028 174.900 0.340 0.000 1.230 223 G CA -0.716 44.545 45.100 0.269 0.000 0.968 223 G HN 0.719 nan 8.290 nan 0.000 0.481 224 L N 0.070 121.523 121.223 0.383 0.000 2.472 224 L HA 0.612 4.952 4.340 0.000 0.000 0.260 224 L C -1.006 176.121 176.870 0.428 0.000 0.963 224 L CA -1.035 54.032 54.840 0.378 0.000 0.829 224 L CB 2.735 44.977 42.059 0.305 0.000 1.348 224 L HN 0.300 nan 8.230 nan 0.000 0.408 225 V N 1.119 121.270 119.914 0.395 0.000 2.524 225 V HA 0.440 4.560 4.120 0.000 0.000 0.297 225 V C -0.526 175.734 176.094 0.277 0.000 1.035 225 V CA -0.370 62.132 62.300 0.337 0.000 0.867 225 V CB 1.941 34.019 31.823 0.424 0.000 1.004 225 V HN 0.782 nan 8.190 nan 0.000 0.426 226 S N 3.112 118.948 115.700 0.227 0.000 2.501 226 S HA 0.849 5.319 4.470 0.000 0.000 0.301 226 S C -0.694 173.999 174.600 0.155 0.000 1.096 226 S CA -0.574 57.738 58.200 0.188 0.000 1.063 226 S CB 2.072 65.382 63.200 0.183 0.000 1.042 226 S HN 0.633 nan 8.310 nan 0.000 0.494 227 V N 2.890 122.902 119.914 0.163 0.000 3.012 227 V HA 0.476 4.596 4.120 0.000 0.000 0.307 227 V C -0.835 175.358 176.094 0.165 0.000 1.166 227 V CA -0.613 61.788 62.300 0.168 0.000 0.974 227 V CB 2.418 34.374 31.823 0.222 0.000 1.040 227 V HN 0.892 nan 8.190 nan 0.000 0.428 228 N N 1.507 120.284 118.700 0.129 0.000 2.545 228 N HA 0.099 4.840 4.740 0.000 0.000 0.190 228 N C 0.639 176.250 175.510 0.169 0.000 1.043 228 N CA 0.735 53.842 53.050 0.094 0.000 0.879 228 N CB 0.235 38.735 38.487 0.023 0.000 1.210 228 N HN 0.665 nan 8.380 nan 0.000 0.437 229 C N 3.795 123.181 119.300 0.143 0.000 2.638 229 C HA 0.044 4.504 4.460 0.000 0.000 0.410 229 C C 2.013 177.114 174.990 0.185 0.000 1.404 229 C CA -0.334 58.761 59.018 0.128 0.000 1.651 229 C CB -0.292 27.494 27.740 0.078 0.000 2.495 229 C HN 0.334 nan 8.230 nan 0.000 0.606 230 E N 2.503 122.810 120.200 0.178 0.000 2.049 230 E HA -0.165 4.185 4.350 0.000 0.000 0.198 230 E C 2.346 178.999 176.600 0.088 0.000 1.007 230 E CA 1.891 58.389 56.400 0.163 0.000 0.809 230 E CB -0.585 29.190 29.700 0.125 0.000 0.749 230 E HN 0.882 nan 8.360 nan 0.000 0.450 231 S N 0.322 116.060 115.700 0.063 0.000 2.356 231 S HA -0.145 4.326 4.470 0.000 0.000 0.223 231 S C 1.959 176.580 174.600 0.035 0.000 1.032 231 S CA 0.924 59.142 58.200 0.030 0.000 1.005 231 S CB -0.188 63.025 63.200 0.022 0.000 0.867 231 S HN 0.135 nan 8.310 nan 0.000 0.449 232 L N 1.974 123.238 121.223 0.069 0.000 2.083 232 L HA -0.057 4.283 4.340 0.000 0.000 0.209 232 L C 2.320 179.254 176.870 0.107 0.000 1.083 232 L CA 2.304 57.197 54.840 0.089 0.000 0.752 232 L CB -1.123 40.999 42.059 0.106 0.000 0.899 232 L HN 0.577 nan 8.230 nan 0.000 0.433 233 H N -0.786 118.281 119.070 -0.006 0.000 2.293 233 H HA -0.167 4.389 4.556 0.000 0.000 0.300 233 H C 1.781 177.053 175.328 -0.092 0.000 1.082 233 H CA 1.751 57.742 56.048 -0.096 0.000 1.308 233 H CB 0.256 29.787 29.762 -0.385 0.000 1.375 233 H HN 0.374 nan 8.280 nan 0.000 0.495 234 N N 0.902 119.431 118.700 -0.285 0.000 2.094 234 N HA -0.147 4.593 4.740 0.000 0.000 0.191 234 N C 2.198 177.647 175.510 -0.102 0.000 1.023 234 N CA 1.181 54.076 53.050 -0.260 0.000 0.857 234 N CB -0.476 37.934 38.487 -0.128 0.000 1.013 234 N HN 0.450 nan 8.380 nan 0.000 0.426 235 R N 0.382 120.862 120.500 -0.032 0.000 2.081 235 R HA 0.049 4.390 4.340 0.000 0.000 0.235 235 R C 2.330 178.700 176.300 0.117 0.000 1.131 235 R CA 0.718 56.842 56.100 0.039 0.000 0.960 235 R CB -0.375 29.948 30.300 0.038 0.000 0.856 235 R HN 0.195 nan 8.270 nan 0.000 0.436 236 L N -0.121 121.155 121.223 0.088 0.000 2.056 236 L HA -0.142 4.199 4.340 0.000 0.000 0.207 236 L C 2.624 179.575 176.870 0.135 0.000 1.078 236 L CA 1.170 56.101 54.840 0.152 0.000 0.749 236 L CB -0.239 41.938 42.059 0.197 0.000 0.901 236 L HN 0.042 nan 8.230 nan 0.000 0.433 237 R N -0.309 120.174 120.500 -0.027 0.000 2.091 237 R HA -0.230 4.110 4.340 0.000 0.000 0.238 237 R C 2.166 178.485 176.300 0.032 0.000 1.136 237 R CA 1.664 57.722 56.100 -0.070 0.000 0.959 237 R CB -0.638 29.479 30.300 -0.305 0.000 0.856 237 R HN 0.232 nan 8.270 nan 0.000 0.437 238 F N 0.301 120.215 119.950 -0.060 0.000 2.095 238 F HA -0.174 4.353 4.527 0.000 0.000 0.298 238 F C 1.562 177.374 175.800 0.019 0.000 1.104 238 F CA 1.641 59.629 58.000 -0.020 0.000 1.232 238 F CB -0.142 38.845 39.000 -0.021 0.000 0.987 238 F HN 0.003 nan 8.300 nan 0.000 0.475 239 L N -0.220 121.089 121.223 0.142 0.000 2.240 239 L HA -0.153 4.187 4.340 0.000 0.000 0.211 239 L C 2.547 179.451 176.870 0.056 0.000 1.106 239 L CA 1.153 56.033 54.840 0.066 0.000 0.793 239 L CB -0.799 41.358 42.059 0.162 0.000 0.927 239 L HN 0.272 nan 8.230 nan 0.000 0.446 240 Q N 0.630 120.520 119.800 0.150 0.000 2.061 240 Q HA -0.271 4.069 4.340 0.000 0.000 0.204 240 Q C 2.023 178.041 176.000 0.030 0.000 0.984 240 Q CA 2.019 57.937 55.803 0.192 0.000 0.846 240 Q CB -0.115 28.668 28.738 0.075 0.000 0.902 240 Q HN 0.549 nan 8.270 nan 0.000 0.421 241 N N -0.959 117.704 118.700 -0.061 0.000 2.216 241 N HA -0.084 4.656 4.740 0.000 0.000 0.183 241 N C 1.489 176.908 175.510 -0.151 0.000 1.017 241 N CA 1.327 54.321 53.050 -0.093 0.000 0.861 241 N CB 0.122 38.538 38.487 -0.120 0.000 0.986 241 N HN 0.113 nan 8.380 nan 0.000 0.428 242 S N 0.475 116.002 115.700 -0.288 0.000 2.446 242 S HA 0.166 4.636 4.470 0.000 0.000 0.225 242 S C 1.864 176.360 174.600 -0.173 0.000 1.016 242 S CA 0.207 58.212 58.200 -0.325 0.000 0.943 242 S CB 0.233 63.059 63.200 -0.624 0.000 0.786 242 S HN 0.294 nan 8.310 nan 0.000 0.508 243 L N 0.225 121.367 121.223 -0.134 0.000 2.463 243 L HA 0.272 4.613 4.340 0.000 0.000 0.219 243 L C 1.692 178.528 176.870 -0.057 0.000 1.088 243 L CA 0.450 55.217 54.840 -0.122 0.000 0.849 243 L CB -0.610 41.333 42.059 -0.195 0.000 1.012 243 L HN 0.447 nan 8.230 nan 0.000 0.468 244 G N 1.078 109.870 108.800 -0.013 0.000 2.198 244 G HA2 -0.308 3.652 3.960 0.000 0.000 0.260 244 G HA3 -0.308 3.652 3.960 0.000 0.000 0.260 244 G C 0.463 175.387 174.900 0.040 0.000 1.025 244 G CA 0.270 45.381 45.100 0.019 0.000 0.769 244 G HN 0.481 nan 8.290 nan 0.000 0.507 245 A N -0.061 122.807 122.820 0.081 0.000 3.091 245 A HA 0.634 4.954 4.320 0.000 0.000 0.264 245 A C 0.887 178.584 177.584 0.187 0.000 1.673 245 A CA 0.433 52.537 52.037 0.112 0.000 1.362 245 A CB -0.343 18.709 19.000 0.085 0.000 1.137 245 A HN 1.833 nan 8.150 nan 0.000 0.617 246 V N -1.309 118.654 119.914 0.082 0.000 2.732 246 V HA 0.797 4.917 4.120 0.000 0.000 0.310 246 V C -2.594 173.507 176.094 0.011 0.000 1.053 246 V CA -2.371 59.940 62.300 0.019 0.000 0.957 246 V CB 1.605 33.414 31.823 -0.023 0.000 1.018 246 V HN 0.435 nan 8.190 nan 0.000 0.452 247 P HA 0.280 nan 4.420 nan 0.000 0.284 247 P C -0.145 177.145 177.300 -0.017 0.000 1.258 247 P CA -0.226 62.874 63.100 -0.001 0.000 0.824 247 P CB 1.558 33.259 31.700 0.000 0.000 1.038 248 S N 2.243 117.936 115.700 -0.012 0.000 2.552 248 S HA 0.062 4.533 4.470 0.000 0.000 0.289 248 S C -1.360 173.228 174.600 -0.020 0.000 1.304 248 S CA -0.783 57.403 58.200 -0.023 0.000 1.063 248 S CB -0.418 62.773 63.200 -0.016 0.000 0.848 248 S HN 0.257 nan 8.310 nan 0.000 0.499 249 P HA -0.075 nan 4.420 nan 0.000 0.219 249 P C 1.332 178.633 177.300 0.002 0.000 1.146 249 P CA 0.745 63.829 63.100 -0.027 0.000 0.808 249 P CB 0.068 31.732 31.700 -0.059 0.000 0.779 250 I N -0.660 119.904 120.570 -0.010 0.000 2.353 250 I HA -0.201 3.970 4.170 0.000 0.000 0.248 250 I C 1.407 177.565 176.117 0.068 0.000 1.119 250 I CA 1.689 62.998 61.300 0.014 0.000 1.417 250 I CB -0.208 37.774 38.000 -0.030 0.000 1.078 250 I HN -0.197 nan 8.210 nan 0.000 0.421 251 D N 0.236 120.658 120.400 0.037 0.000 2.117 251 D HA -0.187 4.454 4.640 0.000 0.000 0.197 251 D C 2.334 178.657 176.300 0.038 0.000 0.987 251 D CA 1.366 55.389 54.000 0.038 0.000 0.829 251 D CB -0.535 40.280 40.800 0.024 0.000 0.961 251 D HN 0.418 nan 8.370 nan 0.000 0.460 252 C N 0.194 119.515 119.300 0.034 0.000 2.401 252 C HA -0.196 4.264 4.460 0.000 0.000 0.276 252 C C 2.495 177.504 174.990 0.032 0.000 1.233 252 C CA 0.381 59.414 59.018 0.026 0.000 1.753 252 C CB -1.209 26.544 27.740 0.021 0.000 2.029 252 C HN 0.405 nan 8.230 nan 0.000 0.478 253 Y N 1.203 121.476 120.300 -0.045 0.000 2.181 253 Y HA -0.134 4.417 4.550 0.000 0.000 0.288 253 Y C 2.235 178.104 175.900 -0.052 0.000 1.146 253 Y CA 1.502 59.569 58.100 -0.054 0.000 1.164 253 Y CB -0.434 37.983 38.460 -0.073 0.000 0.982 253 Y HN 0.227 nan 8.280 nan 0.000 0.515 254 L N -1.073 120.168 121.223 0.030 0.000 2.046 254 L HA -0.271 4.069 4.340 0.000 0.000 0.208 254 L C 2.834 179.627 176.870 -0.129 0.000 1.077 254 L CA 1.417 56.223 54.840 -0.057 0.000 0.747 254 L CB -0.822 41.259 42.059 0.037 0.000 0.896 254 L HN 0.452 nan 8.230 nan 0.000 0.432 255 C N 0.000 119.256 119.300 -0.074 0.000 2.440 255 C HA -0.147 4.313 4.460 0.000 0.000 0.278 255 C C 2.555 177.486 174.990 -0.099 0.000 1.295 255 C CA 1.298 60.283 59.018 -0.055 0.000 1.738 255 C CB -1.071 26.660 27.740 -0.017 0.000 1.987 255 C HN 0.584 nan 8.230 nan 0.000 0.492 256 N N -0.284 118.325 118.700 -0.151 0.000 2.166 256 N HA -0.168 4.572 4.740 0.000 0.000 0.186 256 N C 2.201 177.570 175.510 -0.235 0.000 1.019 256 N CA 0.884 53.831 53.050 -0.173 0.000 0.856 256 N CB -0.293 38.088 38.487 -0.177 0.000 0.993 256 N HN 0.539 nan 8.380 nan 0.000 0.426 257 R N 0.215 120.492 120.500 -0.371 0.000 2.073 257 R HA -0.082 4.258 4.340 0.000 0.000 0.234 257 R C 2.165 178.339 176.300 -0.209 0.000 1.134 257 R CA 1.640 57.528 56.100 -0.352 0.000 0.952 257 R CB -0.563 29.448 30.300 -0.482 0.000 0.850 257 R HN 0.247 nan 8.270 nan 0.000 0.433 258 G N 1.409 110.101 108.800 -0.181 0.000 2.442 258 G HA2 -0.237 3.724 3.960 0.000 0.000 0.219 258 G HA3 -0.237 3.724 3.960 0.000 0.000 0.219 258 G C 1.532 176.469 174.900 0.061 0.000 1.141 258 G CA 0.671 45.747 45.100 -0.040 0.000 0.763 258 G HN 0.263 nan 8.290 nan 0.000 0.554 259 L N 0.118 121.343 121.223 0.003 0.000 2.189 259 L HA -0.110 4.231 4.340 0.000 0.000 0.214 259 L C 2.749 179.646 176.870 0.044 0.000 1.097 259 L CA 1.192 56.044 54.840 0.020 0.000 0.764 259 L CB -0.228 41.808 42.059 -0.039 0.000 0.900 259 L HN 0.237 nan 8.230 nan 0.000 0.436 260 K N -0.581 119.826 120.400 0.010 0.000 2.439 260 K HA -0.059 4.261 4.320 0.000 0.000 0.197 260 K C 1.502 178.192 176.600 0.151 0.000 1.041 260 K CA 1.493 57.801 56.287 0.035 0.000 0.970 260 K CB -0.148 32.332 32.500 -0.034 0.000 0.773 260 K HN 0.453 nan 8.250 nan 0.000 0.479 261 T N -1.792 112.843 114.554 0.136 0.000 3.129 261 T HA 0.116 4.466 4.350 0.000 0.000 0.267 261 T C 1.441 176.182 174.700 0.068 0.000 1.018 261 T CA -0.371 61.783 62.100 0.090 0.000 0.903 261 T CB 0.070 68.986 68.868 0.080 0.000 1.067 261 T HN -0.038 nan 8.240 nan 0.000 0.549 262 L N 2.944 124.269 121.223 0.170 0.000 2.042 262 L HA -0.140 4.200 4.340 0.000 0.000 0.210 262 L C 2.731 179.524 176.870 -0.128 0.000 1.076 262 L CA 2.156 57.052 54.840 0.094 0.000 0.749 262 L CB -0.726 41.440 42.059 0.178 0.000 0.893 262 L HN 0.571 nan 8.230 nan 0.000 0.432 263 H N -0.533 118.359 119.070 -0.297 0.000 2.319 263 H HA -0.116 4.440 4.556 0.000 0.000 0.299 263 H C 2.126 177.096 175.328 -0.598 0.000 1.092 263 H CA 2.288 57.856 56.048 -0.800 0.000 1.302 263 H CB -1.757 27.792 29.762 -0.355 0.000 1.373 263 H HN 0.377 nan 8.280 nan 0.000 0.497 264 V N -0.210 119.230 119.914 -0.790 0.000 2.548 264 V HA -0.050 4.071 4.120 0.000 0.000 0.249 264 V C 2.644 178.557 176.094 -0.301 0.000 1.055 264 V CA 1.292 63.278 62.300 -0.525 0.000 1.065 264 V CB -0.578 30.930 31.823 -0.524 0.000 0.681 264 V HN 0.145 nan 8.190 nan 0.000 0.462 265 R N -0.553 119.802 120.500 -0.242 0.000 2.066 265 R HA -0.016 4.324 4.340 0.000 0.000 0.232 265 R C 2.433 178.673 176.300 -0.100 0.000 1.131 265 R CA 1.887 57.889 56.100 -0.163 0.000 0.955 265 R CB -0.457 29.826 30.300 -0.028 0.000 0.851 265 R HN 0.389 nan 8.270 nan 0.000 0.432 266 M N 0.846 120.380 119.600 -0.110 0.000 2.117 266 M HA -0.119 4.362 4.480 0.000 0.000 0.262 266 M C 1.936 178.373 176.300 0.228 0.000 1.065 266 M CA 1.494 56.797 55.300 0.005 0.000 1.114 266 M CB -0.812 31.523 32.600 -0.442 0.000 1.361 266 M HN 0.039 nan 8.290 nan 0.000 0.408 267 E N 0.280 120.507 120.200 0.045 0.000 2.085 267 E HA -0.220 4.130 4.350 0.000 0.000 0.194 267 E C 2.046 178.766 176.600 0.199 0.000 0.994 267 E CA 1.281 57.830 56.400 0.248 0.000 0.801 267 E CB -0.310 29.428 29.700 0.063 0.000 0.743 267 E HN 0.344 nan 8.360 nan 0.000 0.453 268 K N 0.267 120.692 120.400 0.042 0.000 2.103 268 K HA -0.103 4.218 4.320 0.000 0.000 0.204 268 K C 1.997 178.628 176.600 0.050 0.000 1.052 268 K CA 1.079 57.358 56.287 -0.014 0.000 0.945 268 K CB -0.233 32.192 32.500 -0.126 0.000 0.722 268 K HN 0.148 nan 8.250 nan 0.000 0.443 269 H N -0.591 118.579 119.070 0.168 0.000 2.353 269 H HA -0.158 4.398 4.556 0.000 0.000 0.298 269 H C 1.841 177.345 175.328 0.293 0.000 1.103 269 H CA 1.639 57.819 56.048 0.219 0.000 1.293 269 H CB -0.348 29.562 29.762 0.247 0.000 1.372 269 H HN 0.206 nan 8.280 nan 0.000 0.501 270 F N 2.005 122.110 119.950 0.259 0.000 2.113 270 F HA -0.113 4.414 4.527 0.000 0.000 0.297 270 F C 2.182 178.052 175.800 0.116 0.000 1.103 270 F CA 1.294 59.385 58.000 0.151 0.000 1.248 270 F CB -0.394 38.668 39.000 0.104 0.000 0.999 270 F HN -0.066 nan 8.300 nan 0.000 0.475 271 K N 0.401 120.865 120.400 0.107 0.000 2.009 271 K HA -0.195 4.125 4.320 0.000 0.000 0.210 271 K C 1.900 178.509 176.600 0.014 0.000 1.049 271 K CA 1.819 58.068 56.287 -0.063 0.000 0.929 271 K CB -0.328 32.140 32.500 -0.053 0.000 0.714 271 K HN 0.139 nan 8.250 nan 0.000 0.440 272 N N -0.199 118.541 118.700 0.066 0.000 2.142 272 N HA -0.093 4.647 4.740 0.000 0.000 0.186 272 N C 1.815 177.367 175.510 0.070 0.000 1.023 272 N CA 1.458 54.543 53.050 0.059 0.000 0.852 272 N CB -0.724 37.801 38.487 0.064 0.000 0.998 272 N HN 0.327 nan 8.380 nan 0.000 0.424 273 G N 0.714 109.587 108.800 0.121 0.000 2.440 273 G HA2 -0.271 3.690 3.960 0.000 0.000 0.218 273 G HA3 -0.271 3.690 3.960 0.000 0.000 0.218 273 G C 1.607 176.361 174.900 -0.244 0.000 1.154 273 G CA 1.107 46.208 45.100 0.002 0.000 0.767 273 G HN 0.237 nan 8.290 nan 0.000 0.552 274 M N 1.461 121.053 119.600 -0.013 0.000 2.099 274 M HA 0.220 4.701 4.480 0.000 0.000 0.262 274 M C 2.703 178.991 176.300 -0.020 0.000 1.067 274 M CA 1.662 56.978 55.300 0.027 0.000 1.124 274 M CB -0.493 32.204 32.600 0.161 0.000 1.353 274 M HN 0.223 nan 8.290 nan 0.000 0.410 275 A N -0.802 122.015 122.820 -0.004 0.000 1.883 275 A HA -0.137 4.183 4.320 0.000 0.000 0.217 275 A C 2.195 179.807 177.584 0.046 0.000 1.186 275 A CA 2.200 54.249 52.037 0.020 0.000 0.624 275 A CB -1.382 17.624 19.000 0.010 0.000 0.822 275 A HN 0.394 nan 8.150 nan 0.000 0.444 276 V N -0.221 119.703 119.914 0.018 0.000 2.261 276 V HA -0.266 3.854 4.120 0.000 0.000 0.246 276 V C 3.091 179.200 176.094 0.026 0.000 1.047 276 V CA 2.077 64.410 62.300 0.054 0.000 1.015 276 V CB -1.294 30.572 31.823 0.073 0.000 0.642 276 V HN 0.645 nan 8.190 nan 0.000 0.446 277 A N -0.827 121.917 122.820 -0.126 0.000 1.883 277 A HA -0.320 4.000 4.320 0.000 0.000 0.217 277 A C 2.163 179.743 177.584 -0.007 0.000 1.186 277 A CA 2.204 54.167 52.037 -0.123 0.000 0.624 277 A CB -0.558 18.246 19.000 -0.328 0.000 0.822 277 A HN 0.655 nan 8.150 nan 0.000 0.444 278 Q N -1.917 117.898 119.800 0.025 0.000 2.084 278 Q HA -0.169 4.172 4.340 0.000 0.000 0.202 278 Q C 1.962 177.982 176.000 0.032 0.000 0.978 278 Q CA 1.586 57.413 55.803 0.040 0.000 0.844 278 Q CB -0.348 28.424 28.738 0.056 0.000 0.898 278 Q HN 0.749 nan 8.270 nan 0.000 0.426 279 F N 1.424 121.344 119.950 -0.049 0.000 2.095 279 F HA -0.231 4.296 4.527 0.001 0.000 0.298 279 F C 1.785 177.533 175.800 -0.087 0.000 1.104 279 F CA 1.403 59.371 58.000 -0.053 0.000 1.232 279 F CB -0.178 38.798 39.000 -0.039 0.000 0.987 279 F HN -0.045 nan 8.300 nan 0.000 0.475 280 L N -0.047 121.083 121.223 -0.155 0.000 2.056 280 L HA -0.191 4.149 4.340 0.000 0.000 0.207 280 L C 2.485 179.184 176.870 -0.285 0.000 1.078 280 L CA 1.818 56.462 54.840 -0.328 0.000 0.749 280 L CB -0.790 41.062 42.059 -0.344 0.000 0.901 280 L HN 0.214 nan 8.230 nan 0.000 0.433 281 E N -0.067 120.037 120.200 -0.161 0.000 2.204 281 E HA -0.180 4.170 4.350 0.000 0.000 0.194 281 E C 1.851 178.364 176.600 -0.144 0.000 0.989 281 E CA 1.157 57.496 56.400 -0.102 0.000 0.824 281 E CB 0.177 29.858 29.700 -0.032 0.000 0.756 281 E HN 0.437 nan 8.360 nan 0.000 0.477 282 S N -0.104 115.473 115.700 -0.205 0.000 2.597 282 S HA 0.073 4.543 4.470 0.000 0.000 0.224 282 S C 0.280 174.700 174.600 -0.299 0.000 0.955 282 S CA -0.652 57.424 58.200 -0.206 0.000 0.933 282 S CB 0.021 63.127 63.200 -0.158 0.000 0.788 282 S HN 0.074 nan 8.310 nan 0.000 0.488 283 N N 2.612 121.085 118.700 -0.378 0.000 2.426 283 N HA 0.281 5.021 4.740 0.000 0.000 0.275 283 N C -2.038 173.288 175.510 -0.307 0.000 1.019 283 N CA -1.774 51.022 53.050 -0.423 0.000 0.941 283 N CB 1.963 40.122 38.487 -0.547 0.000 1.123 283 N HN 0.046 nan 8.380 nan 0.000 0.486 284 P HA 0.003 nan 4.420 nan 0.000 0.230 284 P C 0.673 177.773 177.300 -0.335 0.000 1.158 284 P CA 0.741 63.594 63.100 -0.411 0.000 0.769 284 P CB 0.109 31.463 31.700 -0.576 0.000 0.807 285 W N 0.081 121.339 121.300 -0.070 0.000 3.290 285 W HA 0.207 4.867 4.660 0.000 0.000 0.287 285 W C 0.001 176.495 176.519 -0.042 0.000 1.288 285 W CA -0.038 57.281 57.345 -0.044 0.000 1.725 285 W CB 0.078 29.533 29.460 -0.008 0.000 1.103 285 W HN -0.280 nan 8.180 nan 0.000 0.670 286 V N 1.026 120.996 119.914 0.092 0.000 2.417 286 V HA 0.079 4.199 4.120 0.000 0.000 0.291 286 V C 1.089 177.230 176.094 0.078 0.000 1.024 286 V CA -0.353 62.001 62.300 0.089 0.000 0.861 286 V CB 2.055 33.845 31.823 -0.054 0.000 0.985 286 V HN -0.204 nan 8.190 nan 0.000 0.436 287 E N 4.298 124.577 120.200 0.133 0.000 2.046 287 E HA 0.014 4.364 4.350 0.000 0.000 0.190 287 E C 0.673 177.316 176.600 0.071 0.000 0.982 287 E CA 1.359 57.804 56.400 0.076 0.000 0.800 287 E CB 0.274 30.014 29.700 0.067 0.000 0.756 287 E HN 0.608 nan 8.360 nan 0.000 0.449 288 K N -0.807 119.692 120.400 0.166 0.000 2.572 288 K HA 0.367 4.687 4.320 0.000 0.000 0.263 288 K C -1.884 174.882 176.600 0.277 0.000 0.932 288 K CA -0.660 55.727 56.287 0.167 0.000 0.838 288 K CB 1.870 34.439 32.500 0.114 0.000 1.366 288 K HN -0.082 nan 8.250 nan 0.000 0.425 289 V N 4.796 124.833 119.914 0.205 0.000 2.555 289 V HA 0.522 4.642 4.120 0.000 0.000 0.302 289 V C -0.321 175.917 176.094 0.239 0.000 1.038 289 V CA -0.773 61.669 62.300 0.236 0.000 0.887 289 V CB 1.653 33.565 31.823 0.148 0.000 0.991 289 V HN 0.609 nan 8.190 nan 0.000 0.434 290 I N 5.244 125.984 120.570 0.284 0.000 2.405 290 I HA 0.421 4.591 4.170 0.000 0.000 0.280 290 I C -1.385 175.006 176.117 0.457 0.000 1.027 290 I CA -0.481 61.001 61.300 0.303 0.000 1.161 290 I CB 0.847 38.992 38.000 0.242 0.000 1.300 290 I HN 0.584 nan 8.210 nan 0.000 0.463 291 Y N 8.658 129.159 120.300 0.335 0.000 2.332 291 Y HA 0.411 4.961 4.550 0.000 0.000 0.325 291 Y C -2.316 173.740 175.900 0.259 0.000 1.054 291 Y CA -2.267 55.999 58.100 0.277 0.000 1.119 291 Y CB 2.251 40.831 38.460 0.199 0.000 1.168 291 Y HN 0.294 nan 8.280 nan 0.000 0.439 292 P HA -0.116 nan 4.420 nan 0.000 0.218 292 P C 1.333 178.511 177.300 -0.204 0.000 1.146 292 P CA 2.208 64.974 63.100 -0.556 0.000 0.813 292 P CB 0.282 31.645 31.700 -0.562 0.000 0.778 293 G N -1.433 107.073 108.800 -0.490 0.000 2.650 293 G HA2 -0.027 3.933 3.960 0.000 0.000 0.214 293 G HA3 -0.027 3.933 3.960 0.000 0.000 0.214 293 G C 0.425 175.471 174.900 0.242 0.000 1.136 293 G CA 0.025 45.200 45.100 0.126 0.000 0.789 293 G HN 0.226 nan 8.290 nan 0.000 0.536 294 L N 0.426 121.734 121.223 0.141 0.000 2.312 294 L HA 0.258 4.598 4.340 0.000 0.000 0.281 294 L C -1.309 175.312 176.870 -0.414 0.000 1.070 294 L CA -2.024 52.809 54.840 -0.012 0.000 0.805 294 L CB 2.179 44.338 42.059 0.167 0.000 1.174 294 L HN -0.109 nan 8.230 nan 0.000 0.434 295 P HA -0.189 nan 4.420 nan 0.000 0.218 295 P C 1.467 178.705 177.300 -0.104 0.000 1.146 295 P CA 1.187 64.041 63.100 -0.411 0.000 0.813 295 P CB 0.171 31.770 31.700 -0.168 0.000 0.778 296 S N -2.553 113.123 115.700 -0.040 0.000 2.474 296 S HA -0.158 4.312 4.470 0.000 0.000 0.235 296 S C 1.139 175.779 174.600 0.066 0.000 0.997 296 S CA 0.313 58.525 58.200 0.020 0.000 0.949 296 S CB -1.318 61.898 63.200 0.027 0.000 0.766 296 S HN 0.221 nan 8.310 nan 0.000 0.517 297 H N 3.651 122.737 119.070 0.028 0.000 2.964 297 H HA 0.158 4.714 4.556 0.000 0.000 0.328 297 H C -1.865 173.513 175.328 0.083 0.000 1.030 297 H CA -1.273 54.821 56.048 0.076 0.000 1.445 297 H CB 1.197 31.018 29.762 0.098 0.000 1.449 297 H HN 0.075 nan 8.280 nan 0.000 0.581 298 P HA -0.114 nan 4.420 nan 0.000 0.221 298 P C 0.238 177.654 177.300 0.194 0.000 1.145 298 P CA 1.305 64.448 63.100 0.072 0.000 0.795 298 P CB 0.354 32.035 31.700 -0.032 0.000 0.775 299 Q N -2.960 117.095 119.800 0.425 0.000 2.165 299 Q HA 0.084 4.424 4.340 0.000 0.000 0.245 299 Q C 1.202 177.277 176.000 0.124 0.000 0.841 299 Q CA -0.110 55.830 55.803 0.228 0.000 1.078 299 Q CB -0.474 28.381 28.738 0.194 0.000 1.169 299 Q HN 0.265 nan 8.270 nan 0.000 0.475 300 H N 0.962 120.079 119.070 0.079 0.000 2.387 300 H HA -0.114 4.442 4.556 0.000 0.000 0.299 300 H C 1.376 176.635 175.328 -0.116 0.000 1.099 300 H CA 1.870 57.895 56.048 -0.038 0.000 1.315 300 H CB 0.652 30.427 29.762 0.021 0.000 1.380 300 H HN 0.125 nan 8.280 nan 0.000 0.513 301 E N 0.006 120.103 120.200 -0.173 0.000 2.107 301 E HA -0.103 4.247 4.350 0.000 0.000 0.191 301 E C 2.368 178.825 176.600 -0.238 0.000 0.982 301 E CA 0.700 56.947 56.400 -0.256 0.000 0.809 301 E CB -0.511 29.121 29.700 -0.114 0.000 0.756 301 E HN 0.423 nan 8.360 nan 0.000 0.459 302 L N 0.775 121.912 121.223 -0.143 0.000 2.046 302 L HA -0.141 4.200 4.340 0.000 0.000 0.208 302 L C 2.244 179.021 176.870 -0.156 0.000 1.077 302 L CA 1.344 56.116 54.840 -0.114 0.000 0.747 302 L CB -0.671 41.357 42.059 -0.052 0.000 0.896 302 L HN -0.103 nan 8.230 nan 0.000 0.432 303 V N 0.141 119.935 119.914 -0.199 0.000 2.332 303 V HA -0.335 3.786 4.120 0.000 0.000 0.248 303 V C 2.630 178.571 176.094 -0.255 0.000 1.055 303 V CA 2.189 64.370 62.300 -0.199 0.000 1.038 303 V CB -0.756 30.937 31.823 -0.217 0.000 0.651 303 V HN 0.499 nan 8.190 nan 0.000 0.450 304 K N -0.389 119.689 120.400 -0.537 0.000 2.211 304 K HA -0.112 4.209 4.320 0.000 0.000 0.203 304 K C 2.292 178.691 176.600 -0.336 0.000 1.050 304 K CA 1.015 56.854 56.287 -0.746 0.000 0.945 304 K CB -0.203 31.700 32.500 -0.995 0.000 0.732 304 K HN 0.450 nan 8.250 nan 0.000 0.451 305 R N 0.940 121.300 120.500 -0.233 0.000 2.093 305 R HA -0.100 4.241 4.340 0.000 0.000 0.224 305 R C 2.086 178.347 176.300 -0.066 0.000 1.101 305 R CA 1.216 57.238 56.100 -0.131 0.000 0.979 305 R CB 0.069 30.304 30.300 -0.108 0.000 0.877 305 R HN 0.391 nan 8.270 nan 0.000 0.441 306 Q N -1.000 118.768 119.800 -0.052 0.000 2.247 306 Q HA 0.197 4.538 4.340 0.000 0.000 0.211 306 Q C -0.252 175.775 176.000 0.045 0.000 0.861 306 Q CA -0.118 55.688 55.803 0.006 0.000 0.949 306 Q CB 0.793 29.535 28.738 0.006 0.000 1.115 306 Q HN 0.070 nan 8.270 nan 0.000 0.507 307 C N 0.251 119.571 119.300 0.032 0.000 2.994 307 C HA 0.482 4.943 4.460 0.000 0.000 0.304 307 C C 1.286 176.289 174.990 0.020 0.000 1.273 307 C CA -0.195 58.851 59.018 0.048 0.000 1.537 307 C CB 1.873 29.627 27.740 0.023 0.000 2.001 307 C HN 0.518 nan 8.230 nan 0.000 0.471 308 T N -1.787 112.676 114.554 -0.152 0.000 3.086 308 T HA 0.512 4.862 4.350 0.000 0.000 0.250 308 T C 0.600 175.019 174.700 -0.469 0.000 1.074 308 T CA 0.673 62.538 62.100 -0.391 0.000 0.988 308 T CB 0.056 68.423 68.868 -0.835 0.000 0.988 308 T HN 1.522 nan 8.240 nan 0.000 0.530 309 G N -0.699 107.675 108.800 -0.710 0.000 2.325 309 G HA2 0.451 4.411 3.960 0.000 0.000 0.295 309 G HA3 0.451 4.411 3.960 0.000 0.000 0.295 309 G C -1.622 171.986 174.900 -2.154 0.000 1.274 309 G CA -0.357 43.656 45.100 -1.811 0.000 0.857 309 G HN 0.404 nan 8.290 nan 0.000 0.499 310 C N -1.156 116.324 119.300 -3.035 0.000 2.913 310 C HA 0.942 5.402 4.460 0.000 0.000 0.322 310 C C 0.875 175.106 174.990 -1.264 0.000 1.292 310 C CA -0.334 57.654 59.018 -1.716 0.000 1.649 310 C CB 1.579 28.691 27.740 -1.046 0.000 2.139 310 C HN 0.984 nan 8.230 nan 0.000 0.475 311 T N -0.520 113.764 114.554 -0.451 0.000 2.892 311 T HA 0.509 4.859 4.350 0.000 0.000 0.280 311 T C 1.183 176.016 174.700 0.222 0.000 1.004 311 T CA 0.532 62.576 62.100 -0.093 0.000 0.950 311 T CB 0.914 69.703 68.868 -0.131 0.000 1.309 311 T HN 0.895 nan 8.240 nan 0.000 0.592 312 G N 0.885 109.827 108.800 0.236 0.000 2.985 312 G HA2 0.147 4.107 3.960 0.000 0.000 0.209 312 G HA3 0.147 4.107 3.960 0.000 0.000 0.209 312 G C 0.481 175.518 174.900 0.228 0.000 1.165 312 G CA 0.011 45.288 45.100 0.295 0.000 0.776 312 G HN 0.420 nan 8.290 nan 0.000 0.541 313 M N 1.522 121.242 119.600 0.200 0.000 2.146 313 M HA 0.373 4.853 4.480 0.000 0.000 0.352 313 M C -0.820 175.650 176.300 0.284 0.000 1.343 313 M CA -0.520 54.837 55.300 0.095 0.000 1.115 313 M CB 0.975 33.435 32.600 -0.233 0.000 1.657 313 M HN -0.217 nan 8.290 nan 0.000 0.471 314 V N 3.367 123.419 119.914 0.231 0.000 2.569 314 V HA 0.487 4.607 4.120 0.000 0.000 0.301 314 V C -0.080 176.176 176.094 0.270 0.000 1.044 314 V CA -0.668 61.786 62.300 0.257 0.000 0.874 314 V CB 2.140 34.023 31.823 0.099 0.000 1.002 314 V HN 0.872 nan 8.190 nan 0.000 0.424 315 T N 5.942 120.665 114.554 0.282 0.000 2.855 315 T HA 0.862 5.213 4.350 0.000 0.000 0.281 315 T C -0.697 174.147 174.700 0.239 0.000 1.007 315 T CA -0.281 61.925 62.100 0.176 0.000 1.009 315 T CB 1.287 70.223 68.868 0.113 0.000 0.983 315 T HN 0.674 nan 8.240 nan 0.000 0.455 316 F N 0.074 119.970 119.950 -0.090 0.000 2.686 316 F HA 0.722 5.249 4.527 0.000 0.000 0.311 316 F C -2.363 173.320 175.800 -0.195 0.000 1.128 316 F CA -1.682 56.279 58.000 -0.064 0.000 0.946 316 F CB 1.140 40.123 39.000 -0.028 0.000 1.336 316 F HN 0.419 nan 8.300 nan 0.000 0.457 317 Y N 3.049 123.349 120.300 0.000 0.000 2.328 317 Y HA 0.536 5.087 4.550 0.000 0.000 0.337 317 Y C 0.097 176.021 175.900 0.040 0.000 0.966 317 Y CA -0.890 57.148 58.100 -0.103 0.000 1.136 317 Y CB 1.671 40.115 38.460 -0.027 0.000 1.170 317 Y HN 0.746 nan 8.280 nan 0.000 0.470 318 I N 4.029 124.627 120.570 0.046 0.000 2.638 318 I HA 0.160 4.330 4.170 0.000 0.000 0.286 318 I C -0.072 176.110 176.117 0.109 0.000 1.088 318 I CA -0.380 61.000 61.300 0.133 0.000 1.397 318 I CB 0.474 38.482 38.000 0.014 0.000 1.414 318 I HN 0.599 nan 8.210 nan 0.000 0.566 319 K N 4.475 124.933 120.400 0.097 0.000 2.230 319 K HA 0.402 4.723 4.320 0.000 0.000 0.253 319 K C 0.502 177.061 176.600 -0.068 0.000 1.008 319 K CA 0.685 56.990 56.287 0.030 0.000 0.910 319 K CB 0.364 32.893 32.500 0.049 0.000 0.994 319 K HN 0.961 nan 8.250 nan 0.000 0.495 320 G N 0.219 108.951 108.800 -0.113 0.000 2.496 320 G HA2 -0.267 3.693 3.960 0.000 0.000 0.243 320 G HA3 -0.267 3.693 3.960 0.000 0.000 0.243 320 G C -0.191 174.781 174.900 0.121 0.000 1.176 320 G CA -0.055 44.938 45.100 -0.178 0.000 0.940 320 G HN 0.856 nan 8.290 nan 0.000 0.573 321 T N -2.813 111.986 114.554 0.409 0.000 2.742 321 T HA 0.633 4.984 4.350 0.000 0.000 0.282 321 T C 1.353 176.147 174.700 0.157 0.000 1.025 321 T CA 0.506 62.738 62.100 0.220 0.000 1.020 321 T CB 1.508 70.472 68.868 0.160 0.000 1.317 321 T HN 1.774 nan 8.240 nan 0.000 0.538 322 L N 0.913 122.177 121.223 0.067 0.000 2.089 322 L HA -0.134 4.206 4.340 0.000 0.000 0.213 322 L C 2.696 179.563 176.870 -0.006 0.000 1.079 322 L CA 1.957 56.813 54.840 0.028 0.000 0.758 322 L CB -1.149 40.916 42.059 0.011 0.000 0.891 322 L HN 0.781 nan 8.230 nan 0.000 0.433 323 Q N -1.492 118.264 119.800 -0.073 0.000 2.124 323 Q HA -0.236 4.105 4.340 0.000 0.000 0.202 323 Q C 2.033 177.898 176.000 -0.225 0.000 0.977 323 Q CA 2.018 57.709 55.803 -0.186 0.000 0.850 323 Q CB -0.316 28.247 28.738 -0.292 0.000 0.901 323 Q HN 0.714 nan 8.270 nan 0.000 0.429 324 H N 0.122 119.180 119.070 -0.020 0.000 2.395 324 H HA 0.020 4.576 4.556 0.000 0.000 0.299 324 H C 2.076 177.424 175.328 0.034 0.000 1.070 324 H CA 1.093 57.125 56.048 -0.028 0.000 1.356 324 H CB -0.143 29.595 29.762 -0.040 0.000 1.401 324 H HN 0.304 nan 8.280 nan 0.000 0.524 325 A N 1.252 124.155 122.820 0.138 0.000 1.908 325 A HA -0.256 4.064 4.320 0.000 0.000 0.218 325 A C 2.079 179.758 177.584 0.159 0.000 1.181 325 A CA 2.050 54.161 52.037 0.122 0.000 0.627 325 A CB -0.405 18.618 19.000 0.039 0.000 0.818 325 A HN 0.507 nan 8.150 nan 0.000 0.445 326 E N -0.537 119.707 120.200 0.074 0.000 2.072 326 E HA -0.118 4.233 4.350 0.000 0.000 0.191 326 E C 1.893 178.513 176.600 0.034 0.000 0.985 326 E CA 1.121 57.546 56.400 0.043 0.000 0.801 326 E CB -0.266 29.434 29.700 0.000 0.000 0.750 326 E HN 0.712 nan 8.360 nan 0.000 0.452 327 I N 0.632 121.215 120.570 0.022 0.000 2.226 327 I HA -0.256 3.914 4.170 0.000 0.000 0.245 327 I C 2.285 178.425 176.117 0.039 0.000 1.100 327 I CA 0.886 62.187 61.300 0.001 0.000 1.374 327 I CB -0.247 37.723 38.000 -0.049 0.000 1.057 327 I HN 0.095 nan 8.210 nan 0.000 0.413 328 F N 1.774 121.712 119.950 -0.020 0.000 2.069 328 F HA -0.253 4.274 4.527 0.000 0.000 0.298 328 F C 2.192 177.999 175.800 0.011 0.000 1.113 328 F CA 1.810 59.814 58.000 0.007 0.000 1.214 328 F CB -0.430 38.605 39.000 0.057 0.000 0.978 328 F HN -0.121 nan 8.300 nan 0.000 0.474 329 L N 0.598 121.775 121.223 -0.077 0.000 2.083 329 L HA -0.232 4.109 4.340 0.000 0.000 0.209 329 L C 2.610 179.378 176.870 -0.171 0.000 1.083 329 L CA 1.992 56.727 54.840 -0.175 0.000 0.752 329 L CB -0.828 41.252 42.059 0.036 0.000 0.899 329 L HN 0.233 nan 8.230 nan 0.000 0.433 330 K N -0.136 120.205 120.400 -0.099 0.000 2.288 330 K HA -0.117 4.203 4.320 0.000 0.000 0.201 330 K C 1.475 178.021 176.600 -0.089 0.000 1.048 330 K CA 1.143 57.388 56.287 -0.071 0.000 0.956 330 K CB -0.006 32.470 32.500 -0.039 0.000 0.746 330 K HN 0.350 nan 8.250 nan 0.000 0.461 331 N N 0.753 119.373 118.700 -0.133 0.000 2.353 331 N HA 0.056 4.796 4.740 0.000 0.000 0.185 331 N C -0.083 175.341 175.510 -0.144 0.000 1.098 331 N CA 0.069 53.049 53.050 -0.116 0.000 0.872 331 N CB 0.257 38.689 38.487 -0.091 0.000 0.970 331 N HN 0.159 nan 8.380 nan 0.000 0.467 332 L N 1.047 122.139 121.223 -0.219 0.000 2.453 332 L HA 0.040 4.381 4.340 0.000 0.000 0.272 332 L C 1.224 178.067 176.870 -0.046 0.000 1.182 332 L CA 0.426 55.169 54.840 -0.162 0.000 0.858 332 L CB 0.692 42.638 42.059 -0.189 0.000 1.120 332 L HN -0.150 nan 8.230 nan 0.000 0.474 333 K N 1.693 122.095 120.400 0.004 0.000 2.450 333 K HA 0.129 4.450 4.320 0.000 0.000 0.206 333 K C 0.625 177.242 176.600 0.030 0.000 1.148 333 K CA -0.074 56.221 56.287 0.013 0.000 1.014 333 K CB 0.665 33.167 32.500 0.005 0.000 0.966 333 K HN 0.421 nan 8.250 nan 0.000 0.566 334 L N -0.744 120.519 121.223 0.066 0.000 2.638 334 L HA 0.445 4.785 4.340 0.000 0.000 0.195 334 L C -0.436 176.446 176.870 0.019 0.000 1.065 334 L CA 0.472 55.328 54.840 0.027 0.000 0.859 334 L CB 0.056 42.118 42.059 0.006 0.000 1.269 334 L HN -0.144 nan 8.230 nan 0.000 0.484 335 F N 1.782 121.725 119.950 -0.013 0.000 2.629 335 F HA 0.186 4.713 4.527 0.001 0.000 0.377 335 F C 0.686 176.481 175.800 -0.010 0.000 1.101 335 F CA 0.758 58.760 58.000 0.002 0.000 1.301 335 F CB 0.165 39.169 39.000 0.006 0.000 1.062 335 F HN -0.017 nan 8.300 nan 0.000 0.583 336 T N 5.418 120.073 114.554 0.167 0.000 2.795 336 T HA 0.310 4.660 4.350 0.000 0.000 0.282 336 T C -0.528 174.238 174.700 0.111 0.000 0.980 336 T CA -0.633 61.528 62.100 0.103 0.000 1.012 336 T CB 1.140 70.045 68.868 0.062 0.000 0.936 336 T HN 0.349 nan 8.240 nan 0.000 0.457 337 L N 4.117 125.384 121.223 0.074 0.000 2.485 337 L HA 0.551 4.891 4.340 0.000 0.000 0.279 337 L C -0.046 176.859 176.870 0.058 0.000 1.124 337 L CA 0.482 55.360 54.840 0.064 0.000 0.888 337 L CB -1.335 40.746 42.059 0.037 0.000 1.217 337 L HN 0.883 nan 8.230 nan 0.000 0.464 338 A N 4.273 127.133 122.820 0.067 0.000 2.599 338 A HA 0.528 4.848 4.320 0.000 0.000 0.294 338 A C -0.701 176.921 177.584 0.064 0.000 1.055 338 A CA -0.854 51.216 52.037 0.056 0.000 0.683 338 A CB 0.733 19.759 19.000 0.044 0.000 1.278 338 A HN 0.621 nan 8.150 nan 0.000 0.412 339 E N 0.522 120.758 120.200 0.060 0.000 2.376 339 E HA 0.557 4.907 4.350 0.000 0.000 0.254 339 E C 0.424 177.052 176.600 0.047 0.000 1.213 339 E CA 0.563 57.007 56.400 0.074 0.000 0.945 339 E CB 0.848 30.598 29.700 0.083 0.000 1.057 339 E HN 1.130 nan 8.360 nan 0.000 0.479 340 S N -1.458 114.273 115.700 0.052 0.000 3.880 340 S HA -0.131 4.339 4.470 0.000 0.000 0.639 340 S C -1.346 173.227 174.600 -0.045 0.000 1.856 340 S CA 0.474 58.672 58.200 -0.003 0.000 2.023 340 S CB -0.591 62.586 63.200 -0.038 0.000 0.328 340 S HN 0.650 nan 8.310 nan 0.000 1.793 341 L N -2.606 118.532 121.223 -0.140 0.000 3.020 341 L HA 0.763 5.103 4.340 0.000 0.000 0.273 341 L C 0.765 177.350 176.870 -0.476 0.000 1.018 341 L CA 0.113 54.793 54.840 -0.267 0.000 0.950 341 L CB 0.829 42.726 42.059 -0.270 0.000 1.510 341 L HN 2.240 nan 8.230 nan 0.000 0.404 342 G N -1.040 107.282 108.800 -0.796 0.000 2.157 342 G HA2 0.054 4.014 3.960 0.000 0.000 0.248 342 G HA3 0.054 4.014 3.960 0.000 0.000 0.248 342 G C 0.380 174.898 174.900 -0.638 0.000 0.979 342 G CA 0.282 44.564 45.100 -1.362 0.000 0.650 342 G HN 1.501 nan 8.290 nan 0.000 0.529 343 G N -0.547 107.995 108.800 -0.430 0.000 2.535 343 G HA2 0.644 4.604 3.960 0.000 0.000 0.303 343 G HA3 0.644 4.604 3.960 0.000 0.000 0.303 343 G C 0.883 175.647 174.900 -0.227 0.000 1.237 343 G CA -0.255 44.576 45.100 -0.450 0.000 0.986 343 G HN 0.665 nan 8.290 nan 0.000 0.494 344 F N -0.753 119.157 119.950 -0.066 0.000 2.333 344 F HA 0.122 4.649 4.527 0.000 0.000 0.300 344 F C 1.313 177.079 175.800 -0.057 0.000 1.083 344 F CA 0.292 58.244 58.000 -0.081 0.000 1.395 344 F CB -0.284 38.617 39.000 -0.165 0.000 1.056 344 F HN 0.301 nan 8.300 nan 0.000 0.529 345 E N 1.735 122.060 120.200 0.208 0.000 2.214 345 E HA 0.291 4.641 4.350 0.000 0.000 0.274 345 E C -0.991 175.591 176.600 -0.029 0.000 0.977 345 E CA -0.773 55.700 56.400 0.121 0.000 0.827 345 E CB 1.685 31.488 29.700 0.172 0.000 1.130 345 E HN 0.011 nan 8.360 nan 0.000 0.394 346 S N 2.212 117.820 115.700 -0.154 0.000 2.523 346 S HA 0.404 4.875 4.470 0.000 0.000 0.275 346 S C 0.112 174.665 174.600 -0.080 0.000 1.281 346 S CA -0.568 57.458 58.200 -0.290 0.000 1.050 346 S CB 0.184 62.770 63.200 -1.022 0.000 0.937 346 S HN 0.357 nan 8.310 nan 0.000 0.492 347 L N 2.104 123.406 121.223 0.132 0.000 2.370 347 L HA 0.856 5.196 4.340 0.000 0.000 0.266 347 L C -0.163 176.924 176.870 0.363 0.000 1.002 347 L CA -0.868 54.097 54.840 0.208 0.000 0.818 347 L CB 1.911 44.022 42.059 0.088 0.000 1.325 347 L HN 0.686 nan 8.230 nan 0.000 0.418 348 A N 2.051 125.044 122.820 0.287 0.000 2.435 348 A HA 0.861 5.182 4.320 0.000 0.000 0.304 348 A C -1.073 176.598 177.584 0.146 0.000 1.064 348 A CA -0.387 51.784 52.037 0.224 0.000 0.727 348 A CB 2.023 21.137 19.000 0.190 0.000 1.284 348 A HN 0.831 nan 8.150 nan 0.000 0.415 349 E N 0.003 120.275 120.200 0.121 0.000 2.454 349 E HA 0.613 4.963 4.350 0.000 0.000 0.279 349 E C -1.890 174.738 176.600 0.047 0.000 1.029 349 E CA -0.840 55.613 56.400 0.088 0.000 0.831 349 E CB 1.289 31.046 29.700 0.096 0.000 1.405 349 E HN 0.558 nan 8.360 nan 0.000 0.463 350 L N 2.099 123.344 121.223 0.037 0.000 2.356 350 L HA 0.456 4.796 4.340 0.000 0.000 0.264 350 L C -2.230 174.652 176.870 0.019 0.000 1.029 350 L CA -2.218 52.620 54.840 -0.003 0.000 0.897 350 L CB 1.373 43.435 42.059 0.004 0.000 1.256 350 L HN 0.485 nan 8.230 nan 0.000 0.444 351 P HA -0.229 nan 4.420 nan 0.000 0.217 351 P C 1.409 178.761 177.300 0.087 0.000 1.151 351 P CA 1.955 65.101 63.100 0.076 0.000 0.849 351 P CB 0.282 31.936 31.700 -0.077 0.000 0.787 352 A N -1.196 121.637 122.820 0.021 0.000 1.940 352 A HA -0.167 4.153 4.320 0.000 0.000 0.219 352 A C 2.139 179.745 177.584 0.037 0.000 1.176 352 A CA 1.575 53.629 52.037 0.029 0.000 0.631 352 A CB -1.366 17.636 19.000 0.003 0.000 0.814 352 A HN 0.187 nan 8.150 nan 0.000 0.446 353 I N -2.271 118.319 120.570 0.033 0.000 3.462 353 I HA 0.022 4.192 4.170 0.000 0.000 0.290 353 I C 2.077 178.217 176.117 0.038 0.000 1.236 353 I CA 0.309 61.626 61.300 0.029 0.000 1.418 353 I CB 0.057 38.069 38.000 0.022 0.000 1.102 353 I HN 0.333 nan 8.210 nan 0.000 0.441 354 M N -0.293 119.342 119.600 0.059 0.000 2.586 354 M HA 0.046 4.527 4.480 0.000 0.000 0.150 354 M C 2.194 178.543 176.300 0.082 0.000 1.550 354 M CA 0.962 56.303 55.300 0.068 0.000 1.553 354 M CB -0.402 32.243 32.600 0.076 0.000 0.785 354 M HN 0.002 nan 8.290 nan 0.000 0.609 355 T N -2.020 112.619 114.554 0.142 0.000 2.977 355 T HA -0.120 4.230 4.350 0.000 0.000 0.271 355 T C 0.809 175.468 174.700 -0.068 0.000 1.105 355 T CA 1.479 63.653 62.100 0.122 0.000 1.116 355 T CB -0.520 68.517 68.868 0.280 0.000 0.878 355 T HN 0.402 nan 8.240 nan 0.000 0.509 356 H N -0.306 118.761 119.070 -0.004 0.000 2.512 356 H HA 0.718 5.275 4.556 0.000 0.000 0.276 356 H C 1.857 177.157 175.328 -0.047 0.000 1.126 356 H CA -0.092 55.930 56.048 -0.044 0.000 1.060 356 H CB 0.100 29.851 29.762 -0.018 0.000 1.646 356 H HN 0.425 nan 8.280 nan 0.000 0.571 357 A N 0.358 123.194 122.820 0.026 0.000 2.067 357 A HA -0.151 4.169 4.320 0.000 0.000 0.219 357 A C 2.194 179.760 177.584 -0.030 0.000 1.158 357 A CA 1.521 53.561 52.037 0.004 0.000 0.661 357 A CB -0.390 18.612 19.000 0.003 0.000 0.801 357 A HN 0.461 nan 8.150 nan 0.000 0.452 358 S N -0.750 114.906 115.700 -0.074 0.000 2.515 358 S HA 0.097 4.567 4.470 0.000 0.000 0.231 358 S C 0.525 175.070 174.600 -0.093 0.000 0.987 358 S CA 0.379 58.521 58.200 -0.096 0.000 0.936 358 S CB -0.647 62.458 63.200 -0.158 0.000 0.766 358 S HN 0.142 nan 8.310 nan 0.000 0.528 359 V N 3.183 123.051 119.914 -0.077 0.000 2.488 359 V HA 0.255 4.375 4.120 0.000 0.000 0.277 359 V C 0.489 176.550 176.094 -0.055 0.000 1.046 359 V CA -0.723 61.535 62.300 -0.071 0.000 0.986 359 V CB 0.719 32.529 31.823 -0.021 0.000 0.989 359 V HN 0.439 nan 8.190 nan 0.000 0.475 360 L N 4.128 125.306 121.223 -0.075 0.000 2.543 360 L HA -0.009 4.331 4.340 0.000 0.000 0.285 360 L C 1.823 178.667 176.870 -0.042 0.000 1.236 360 L CA 0.257 55.063 54.840 -0.056 0.000 0.871 360 L CB 0.133 42.152 42.059 -0.066 0.000 1.121 360 L HN 0.738 nan 8.230 nan 0.000 0.501 361 K N 2.569 122.953 120.400 -0.027 0.000 2.063 361 K HA -0.205 4.115 4.320 0.000 0.000 0.208 361 K C 1.568 178.157 176.600 -0.019 0.000 1.048 361 K CA 1.828 58.105 56.287 -0.017 0.000 0.928 361 K CB 0.101 32.594 32.500 -0.010 0.000 0.713 361 K HN 0.590 nan 8.250 nan 0.000 0.442 362 N N 1.258 119.944 118.700 -0.024 0.000 2.166 362 N HA -0.136 4.604 4.740 0.000 0.000 0.186 362 N C 1.097 176.589 175.510 -0.030 0.000 1.019 362 N CA 1.503 54.540 53.050 -0.022 0.000 0.856 362 N CB -0.372 38.102 38.487 -0.022 0.000 0.993 362 N HN 0.309 nan 8.380 nan 0.000 0.426 363 D N 0.624 120.993 120.400 -0.051 0.000 2.117 363 D HA -0.061 4.579 4.640 0.000 0.000 0.198 363 D C 2.015 178.287 176.300 -0.046 0.000 0.982 363 D CA 0.744 54.700 54.000 -0.073 0.000 0.828 363 D CB -0.147 40.568 40.800 -0.141 0.000 0.967 363 D HN 0.254 nan 8.370 nan 0.000 0.464 364 R N 0.632 121.113 120.500 -0.032 0.000 2.083 364 R HA -0.129 4.212 4.340 0.000 0.000 0.237 364 R C 1.669 177.970 176.300 0.001 0.000 1.137 364 R CA 1.297 57.391 56.100 -0.010 0.000 0.951 364 R CB -0.285 30.014 30.300 -0.002 0.000 0.851 364 R HN 0.231 nan 8.270 nan 0.000 0.434 365 D N 0.229 120.628 120.400 -0.000 0.000 2.117 365 D HA -0.108 4.532 4.640 0.000 0.000 0.197 365 D C 2.025 178.330 176.300 0.008 0.000 0.987 365 D CA 0.914 54.919 54.000 0.008 0.000 0.829 365 D CB -0.238 40.563 40.800 0.002 0.000 0.961 365 D HN -0.006 nan 8.370 nan 0.000 0.460 366 V N 1.038 120.952 119.914 -0.001 0.000 2.343 366 V HA -0.200 3.920 4.120 0.000 0.000 0.247 366 V C 2.472 178.573 176.094 0.011 0.000 1.051 366 V CA 1.170 63.471 62.300 0.002 0.000 1.036 366 V CB -0.353 31.466 31.823 -0.006 0.000 0.654 366 V HN 0.210 nan 8.190 nan 0.000 0.451 367 L N -0.018 121.212 121.223 0.011 0.000 2.478 367 L HA 0.197 4.538 4.340 0.000 0.000 0.223 367 L C 1.758 178.657 176.870 0.047 0.000 1.140 367 L CA 0.945 55.800 54.840 0.025 0.000 0.842 367 L CB -0.550 41.517 42.059 0.014 0.000 0.953 367 L HN 0.567 nan 8.230 nan 0.000 0.452 368 G N 0.703 109.536 108.800 0.056 0.000 2.132 368 G HA2 -0.270 3.690 3.960 0.000 0.000 0.234 368 G HA3 -0.270 3.690 3.960 0.000 0.000 0.234 368 G C 0.288 175.276 174.900 0.148 0.000 0.989 368 G CA -0.254 44.916 45.100 0.116 0.000 0.676 368 G HN 0.321 nan 8.290 nan 0.000 0.522 369 I N 3.080 123.681 120.570 0.051 0.000 2.204 369 I HA 0.238 4.408 4.170 0.000 0.000 0.291 369 I C 1.357 177.484 176.117 0.017 0.000 1.153 369 I CA 0.276 61.570 61.300 -0.010 0.000 1.546 369 I CB -0.267 37.699 38.000 -0.058 0.000 1.490 369 I HN 0.370 nan 8.210 nan 0.000 0.697 370 S N 1.455 117.198 115.700 0.073 0.000 2.686 370 S HA 0.208 4.679 4.470 0.000 0.000 0.270 370 S C 0.751 175.367 174.600 0.027 0.000 1.194 370 S CA -0.694 57.552 58.200 0.077 0.000 0.990 370 S CB 1.356 64.651 63.200 0.158 0.000 1.029 370 S HN 0.389 nan 8.310 nan 0.000 0.560 371 D N 0.515 120.933 120.400 0.030 0.000 2.378 371 D HA 0.050 4.690 4.640 0.000 0.000 0.227 371 D C 1.542 177.845 176.300 0.004 0.000 1.012 371 D CA 1.252 55.259 54.000 0.011 0.000 0.905 371 D CB -0.365 40.446 40.800 0.018 0.000 0.895 371 D HN 0.798 nan 8.370 nan 0.000 0.532 372 T N -2.327 112.244 114.554 0.027 0.000 3.054 372 T HA 0.171 4.522 4.350 0.000 0.000 0.255 372 T C 0.839 175.457 174.700 -0.136 0.000 1.035 372 T CA -0.455 61.651 62.100 0.009 0.000 0.941 372 T CB 0.162 69.092 68.868 0.104 0.000 1.026 372 T HN 0.016 nan 8.240 nan 0.000 0.533 373 L N 2.077 123.157 121.223 -0.237 0.000 2.361 373 L HA 0.557 4.897 4.340 0.000 0.000 0.278 373 L C -1.011 175.579 176.870 -0.466 0.000 1.113 373 L CA -0.658 53.826 54.840 -0.595 0.000 0.849 373 L CB 0.349 42.036 42.059 -0.620 0.000 1.155 373 L HN 0.217 nan 8.230 nan 0.000 0.452 374 I N 5.618 125.792 120.570 -0.660 0.000 2.474 374 I HA 0.474 4.644 4.170 0.000 0.000 0.294 374 I C -0.212 175.681 176.117 -0.373 0.000 1.005 374 I CA -0.597 60.384 61.300 -0.531 0.000 1.113 374 I CB 1.775 39.261 38.000 -0.857 0.000 1.289 374 I HN 0.586 nan 8.210 nan 0.000 0.436 375 R N 6.615 127.043 120.500 -0.121 0.000 2.445 375 R HA 0.665 5.006 4.340 0.000 0.000 0.308 375 R C -1.623 174.747 176.300 0.117 0.000 0.961 375 R CA -0.636 55.477 56.100 0.021 0.000 0.862 375 R CB 1.217 31.553 30.300 0.060 0.000 1.144 375 R HN 0.606 nan 8.270 nan 0.000 0.447 376 L N 2.108 123.443 121.223 0.186 0.000 2.317 376 L HA 0.371 4.711 4.340 0.000 0.000 0.281 376 L C 0.117 177.108 176.870 0.201 0.000 1.024 376 L CA -0.665 54.326 54.840 0.252 0.000 0.810 376 L CB 1.982 44.225 42.059 0.307 0.000 1.240 376 L HN 0.533 nan 8.230 nan 0.000 0.427 377 S N 2.372 118.190 115.700 0.196 0.000 2.474 377 S HA 0.426 4.896 4.470 0.000 0.000 0.320 377 S C -0.443 174.251 174.600 0.156 0.000 1.067 377 S CA -0.612 57.635 58.200 0.077 0.000 1.127 377 S CB 0.511 63.675 63.200 -0.061 0.000 0.971 377 S HN 0.301 nan 8.310 nan 0.000 0.472 378 V N 5.681 125.715 119.914 0.201 0.000 2.488 378 V HA 0.499 4.619 4.120 0.000 0.000 0.277 378 V C 1.370 177.608 176.094 0.239 0.000 1.046 378 V CA 0.073 62.496 62.300 0.204 0.000 0.986 378 V CB 0.759 32.721 31.823 0.232 0.000 0.989 378 V HN 0.904 nan 8.190 nan 0.000 0.475 379 G N 3.451 112.309 108.800 0.097 0.000 2.641 379 G HA2 0.511 4.471 3.960 0.000 0.000 0.239 379 G HA3 0.511 4.471 3.960 0.000 0.000 0.239 379 G C 0.265 175.185 174.900 0.033 0.000 1.402 379 G CA -0.740 44.456 45.100 0.160 0.000 1.046 379 G HN 0.613 nan 8.290 nan 0.000 0.565 380 L N 0.050 121.249 121.223 -0.041 0.000 2.769 380 L HA 0.271 4.611 4.340 0.000 0.000 0.240 380 L C 0.367 177.187 176.870 -0.084 0.000 1.163 380 L CA -0.104 54.666 54.840 -0.118 0.000 0.962 380 L CB -0.075 41.892 42.059 -0.152 0.000 1.258 380 L HN 0.356 nan 8.230 nan 0.000 0.513 381 E N 0.197 120.348 120.200 -0.081 0.000 2.416 381 E HA 0.022 4.372 4.350 0.000 0.000 0.254 381 E C -0.126 176.429 176.600 -0.076 0.000 1.241 381 E CA -0.087 56.261 56.400 -0.087 0.000 0.969 381 E CB 0.396 30.029 29.700 -0.111 0.000 0.999 381 E HN 0.017 nan 8.360 nan 0.000 0.481 382 D N 1.476 121.835 120.400 -0.068 0.000 2.425 382 D HA -0.084 4.556 4.640 0.000 0.000 0.247 382 D C 0.901 177.170 176.300 -0.052 0.000 1.147 382 D CA 0.319 54.286 54.000 -0.055 0.000 0.879 382 D CB 0.890 41.661 40.800 -0.048 0.000 1.179 382 D HN 0.534 nan 8.370 nan 0.000 0.456 383 E N 2.165 122.339 120.200 -0.044 0.000 2.070 383 E HA -0.278 4.073 4.350 0.000 0.000 0.197 383 E C 1.223 177.795 176.600 -0.047 0.000 1.004 383 E CA 1.249 57.626 56.400 -0.039 0.000 0.805 383 E CB 0.253 29.935 29.700 -0.031 0.000 0.744 383 E HN 0.272 nan 8.360 nan 0.000 0.451 384 E N 0.898 121.070 120.200 -0.046 0.000 2.150 384 E HA -0.155 4.195 4.350 0.000 0.000 0.193 384 E C 1.489 178.056 176.600 -0.055 0.000 0.985 384 E CA 1.300 57.668 56.400 -0.053 0.000 0.814 384 E CB -0.176 29.501 29.700 -0.038 0.000 0.752 384 E HN 0.327 nan 8.360 nan 0.000 0.466 385 D N -0.252 120.122 120.400 -0.044 0.000 2.144 385 D HA -0.113 4.527 4.640 0.000 0.000 0.200 385 D C 2.017 178.304 176.300 -0.021 0.000 0.978 385 D CA 0.694 54.673 54.000 -0.035 0.000 0.833 385 D CB -0.135 40.641 40.800 -0.040 0.000 0.961 385 D HN 0.263 nan 8.370 nan 0.000 0.470 386 L N 0.266 121.475 121.223 -0.023 0.000 2.093 386 L HA -0.101 4.240 4.340 0.000 0.000 0.208 386 L C 2.529 179.442 176.870 0.072 0.000 1.085 386 L CA 0.624 55.502 54.840 0.063 0.000 0.755 386 L CB -0.273 41.801 42.059 0.024 0.000 0.904 386 L HN 0.019 nan 8.230 nan 0.000 0.435 387 L N -0.724 120.434 121.223 -0.108 0.000 2.109 387 L HA -0.153 4.187 4.340 0.000 0.000 0.207 387 L C 2.450 179.089 176.870 -0.385 0.000 1.086 387 L CA 1.012 55.612 54.840 -0.400 0.000 0.760 387 L CB -0.399 41.387 42.059 -0.455 0.000 0.910 387 L HN 0.254 nan 8.230 nan 0.000 0.437 388 E N 0.159 120.258 120.200 -0.168 0.000 2.058 388 E HA -0.278 4.072 4.350 0.000 0.000 0.194 388 E C 1.733 178.321 176.600 -0.021 0.000 0.997 388 E CA 1.652 58.005 56.400 -0.077 0.000 0.801 388 E CB -0.019 29.661 29.700 -0.033 0.000 0.746 388 E HN 0.347 nan 8.360 nan 0.000 0.450 389 D N 0.273 120.685 120.400 0.021 0.000 2.104 389 D HA -0.145 4.495 4.640 0.000 0.000 0.194 389 D C 1.886 178.222 176.300 0.060 0.000 0.994 389 D CA 0.980 55.025 54.000 0.074 0.000 0.830 389 D CB -0.051 40.866 40.800 0.195 0.000 0.959 389 D HN 0.082 nan 8.370 nan 0.000 0.452 390 L N -0.051 121.205 121.223 0.054 0.000 2.046 390 L HA -0.132 4.208 4.340 0.000 0.000 0.208 390 L C 2.217 179.239 176.870 0.254 0.000 1.077 390 L CA 1.383 56.298 54.840 0.125 0.000 0.747 390 L CB -0.497 41.598 42.059 0.061 0.000 0.896 390 L HN 0.084 nan 8.230 nan 0.000 0.432 391 D N -0.020 120.470 120.400 0.150 0.000 2.092 391 D HA -0.255 4.385 4.640 0.000 0.000 0.193 391 D C 2.191 178.652 176.300 0.269 0.000 0.994 391 D CA 1.716 55.929 54.000 0.354 0.000 0.828 391 D CB 0.061 41.012 40.800 0.251 0.000 0.963 391 D HN 0.408 nan 8.370 nan 0.000 0.450 392 Q N 0.289 120.179 119.800 0.151 0.000 2.167 392 Q HA 0.031 4.371 4.340 0.000 0.000 0.202 392 Q C 2.001 178.051 176.000 0.083 0.000 0.970 392 Q CA 1.927 57.794 55.803 0.106 0.000 0.855 392 Q CB -0.810 27.964 28.738 0.061 0.000 0.911 392 Q HN 0.218 nan 8.270 nan 0.000 0.438 393 A N 0.905 123.774 122.820 0.082 0.000 1.929 393 A HA 0.019 4.339 4.320 0.000 0.000 0.216 393 A C 2.161 179.871 177.584 0.209 0.000 1.176 393 A CA 1.148 53.206 52.037 0.036 0.000 0.628 393 A CB -0.669 18.183 19.000 -0.247 0.000 0.816 393 A HN 0.390 nan 8.150 nan 0.000 0.444 394 L N -0.736 120.686 121.223 0.333 0.000 2.093 394 L HA -0.173 4.167 4.340 0.000 0.000 0.208 394 L C 2.543 179.280 176.870 -0.222 0.000 1.085 394 L CA 1.472 56.448 54.840 0.226 0.000 0.755 394 L CB -0.336 41.938 42.059 0.359 0.000 0.904 394 L HN 0.342 nan 8.230 nan 0.000 0.435 395 K N -0.046 120.268 120.400 -0.143 0.000 2.057 395 K HA -0.141 4.179 4.320 0.000 0.000 0.207 395 K C 2.226 178.735 176.600 -0.151 0.000 1.049 395 K CA 1.343 57.431 56.287 -0.331 0.000 0.931 395 K CB -0.255 32.260 32.500 0.026 0.000 0.714 395 K HN 0.278 nan 8.250 nan 0.000 0.440 396 A N 1.303 124.103 122.820 -0.034 0.000 1.933 396 A HA -0.116 4.204 4.320 0.000 0.000 0.218 396 A C 2.295 179.817 177.584 -0.104 0.000 1.175 396 A CA 1.870 53.918 52.037 0.018 0.000 0.628 396 A CB -0.549 18.452 19.000 0.001 0.000 0.814 396 A HN 0.345 nan 8.150 nan 0.000 0.444 397 A N -0.164 122.545 122.820 -0.186 0.000 1.930 397 A HA -0.005 4.315 4.320 0.000 0.000 0.215 397 A C 1.091 178.286 177.584 -0.647 0.000 1.176 397 A CA 0.831 52.701 52.037 -0.279 0.000 0.632 397 A CB -0.908 18.074 19.000 -0.030 0.000 0.819 397 A HN 1.123 nan 8.150 nan 0.000 0.445 398 H N -0.745 117.953 119.070 -0.619 0.000 2.041 398 H HA -0.111 4.445 4.556 0.000 0.000 0.325 398 H C -2.283 172.828 175.328 -0.362 0.000 0.902 398 H CA 0.312 55.785 56.048 -0.959 0.000 1.073 398 H CB -2.033 27.378 29.762 -0.585 0.000 1.583 398 H HN 0.395 nan 8.280 nan 0.000 0.331 399 P HA 0.164 nan 4.420 nan 0.000 0.273 399 P C -2.423 174.873 177.300 -0.007 0.000 1.250 399 P CA -1.511 61.373 63.100 -0.359 0.000 0.793 399 P CB 0.013 31.417 31.700 -0.493 0.000 1.011 400 P HA -0.025 nan 4.420 nan 0.000 0.261 400 P C -1.201 176.148 177.300 0.083 0.000 1.183 400 P CA 0.574 63.700 63.100 0.044 0.000 0.761 400 P CB 0.418 32.116 31.700 -0.003 0.000 0.785 401 S N 0.000 115.767 115.700 0.112 0.000 2.498 401 S HA 0.000 4.470 4.470 0.000 0.000 0.327 401 S CA 0.000 58.238 58.200 0.063 0.000 1.107 401 S CB 0.000 63.197 63.200 -0.005 0.000 0.593 401 S HN 0.000 nan 8.310 nan 0.000 0.517