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 2vvf_1_A DATA FIRST_RESID 1 DATA SEQUENCE MRSFLNLNSI PNVAAGNSCS IKLPIGQTYE VIDLRYSGVT PSQIKNVRVE DATA SEQUENCE LDGRLLSTYK TLNDLILENT RHKRKIKAGV VSFHFVRPEM KGVNVTDLVQ DATA SEQUENCE QRMFALGTVG LTTCEIKFDI DEAAAGPKLS AIAQKSVGTA PSWLTMRRNF DATA SEQUENCE FKQLNNGTTE IADLPRPVGY RIAAIHIKAA GVDAVEFQID GTKWRDLLKK DATA SEQUENCE ADNDYILEQY GKAVLDNTYT IDFMLEGDVY QSVLLDQMIQ DLRLKIDSTM DATA SEQUENCE DEQAEIIVEY MGVWSRNGF VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.286 176.300 -0.024 0.000 1.140 1 M CA 0.000 55.281 55.300 -0.032 0.000 0.988 1 M CB 0.000 32.573 32.600 -0.045 0.000 1.302 2 R N 0.730 121.212 120.500 -0.030 0.000 2.549 2 R HA 0.760 5.100 4.340 0.000 0.000 0.267 2 R C -0.549 175.737 176.300 -0.023 0.000 1.045 2 R CA -0.525 55.591 56.100 0.027 0.000 1.115 2 R CB 1.545 31.938 30.300 0.154 0.000 1.121 2 R HN 0.649 nan 8.270 nan 0.000 0.543 3 S N 0.968 116.725 115.700 0.095 0.000 2.519 3 S HA 0.530 5.000 4.470 0.000 0.000 0.309 3 S C -1.005 173.833 174.600 0.396 0.000 1.100 3 S CA -0.888 57.373 58.200 0.102 0.000 1.059 3 S CB 0.952 64.178 63.200 0.043 0.000 1.008 3 S HN 0.239 nan 8.310 nan 0.000 0.478 4 F N 2.594 122.544 119.950 0.000 0.000 2.361 4 F HA 0.619 5.146 4.527 0.000 0.000 0.364 4 F C -0.447 175.362 175.800 0.014 0.000 1.120 4 F CA -1.757 56.251 58.000 0.012 0.000 1.102 4 F CB 0.905 39.913 39.000 0.014 0.000 1.183 4 F HN 0.388 nan 8.300 nan 0.000 0.476 5 L N 3.684 125.016 121.223 0.182 0.000 2.346 5 L HA 0.416 4.756 4.340 0.000 0.000 0.274 5 L C 0.052 176.973 176.870 0.086 0.000 1.007 5 L CA -0.645 54.263 54.840 0.114 0.000 0.818 5 L CB 1.521 43.634 42.059 0.090 0.000 1.284 5 L HN 0.329 nan 8.230 nan 0.000 0.424 6 N N 2.760 121.501 118.700 0.069 0.000 2.482 6 N HA 0.176 4.916 4.740 0.000 0.000 0.242 6 N C -0.408 175.132 175.510 0.050 0.000 1.100 6 N CA -0.537 52.544 53.050 0.052 0.000 0.946 6 N CB 0.588 39.101 38.487 0.043 0.000 1.227 6 N HN 0.325 nan 8.380 nan 0.000 0.508 7 L N 2.310 123.565 121.223 0.053 0.000 2.516 7 L HA -0.068 4.272 4.340 0.000 0.000 0.288 7 L C 1.095 177.989 176.870 0.039 0.000 1.246 7 L CA 0.489 55.360 54.840 0.052 0.000 0.844 7 L CB -0.033 42.053 42.059 0.045 0.000 1.106 7 L HN 0.391 nan 8.230 nan 0.000 0.509 8 N N 0.369 119.090 118.700 0.035 0.000 2.374 8 N HA -0.061 4.679 4.740 0.000 0.000 0.241 8 N C 0.042 175.568 175.510 0.027 0.000 1.262 8 N CA 0.045 53.111 53.050 0.027 0.000 0.880 8 N CB 0.256 38.756 38.487 0.022 0.000 1.105 8 N HN 0.636 nan 8.380 nan 0.000 0.438 9 S N 1.047 116.762 115.700 0.024 0.000 2.552 9 S HA 0.076 4.546 4.470 0.000 0.000 0.289 9 S C 0.372 174.991 174.600 0.030 0.000 1.304 9 S CA -0.569 57.647 58.200 0.028 0.000 1.063 9 S CB -0.150 63.064 63.200 0.023 0.000 0.848 9 S HN 0.329 nan 8.310 nan 0.000 0.499 10 I N 6.300 126.897 120.570 0.046 0.000 2.452 10 I HA 0.222 4.392 4.170 0.000 0.000 0.287 10 I C -1.913 174.225 176.117 0.036 0.000 1.079 10 I CA -1.945 59.388 61.300 0.056 0.000 1.387 10 I CB 0.492 38.562 38.000 0.116 0.000 1.404 10 I HN 0.518 nan 8.210 nan 0.000 0.522 11 P HA 0.085 nan 4.420 nan 0.000 0.271 11 P C -0.675 176.618 177.300 -0.011 0.000 1.216 11 P CA -0.127 62.971 63.100 -0.003 0.000 0.771 11 P CB 0.308 31.997 31.700 -0.018 0.000 0.864 12 N N 0.045 118.743 118.700 -0.004 0.000 2.671 12 N HA -0.128 4.612 4.740 0.000 0.000 0.261 12 N C -0.831 174.681 175.510 0.003 0.000 1.053 12 N CA 0.455 53.501 53.050 -0.007 0.000 0.732 12 N CB -1.774 36.699 38.487 -0.023 0.000 0.887 12 N HN 0.147 nan 8.380 nan 0.000 0.546 13 V N 0.302 120.234 119.914 0.030 0.000 2.356 13 V HA 0.622 4.742 4.120 0.000 0.000 0.258 13 V C 0.797 176.921 176.094 0.051 0.000 1.065 13 V CA 0.035 62.372 62.300 0.061 0.000 0.935 13 V CB 0.690 32.569 31.823 0.093 0.000 1.061 13 V HN 0.609 nan 8.190 nan 0.000 0.484 14 A N 4.353 127.199 122.820 0.044 0.000 2.606 14 A HA 0.906 5.226 4.320 0.000 0.000 0.293 14 A C -0.128 177.478 177.584 0.038 0.000 1.082 14 A CA -0.307 51.751 52.037 0.036 0.000 0.685 14 A CB 1.322 20.334 19.000 0.020 0.000 1.284 14 A HN 1.180 nan 8.150 nan 0.000 0.408 15 A N -0.175 122.665 122.820 0.034 0.000 2.546 15 A HA 0.489 4.809 4.320 0.000 0.000 0.243 15 A C 1.604 179.201 177.584 0.022 0.000 1.063 15 A CA 1.161 53.217 52.037 0.032 0.000 0.757 15 A CB -0.789 18.227 19.000 0.026 0.000 0.991 15 A HN 2.848 nan 8.150 nan 0.000 0.503 16 G N 2.010 110.824 108.800 0.023 0.000 2.184 16 G HA2 -0.248 3.712 3.960 0.000 0.000 0.264 16 G HA3 -0.248 3.712 3.960 0.000 0.000 0.264 16 G C 0.211 175.112 174.900 0.002 0.000 0.975 16 G CA 0.467 45.575 45.100 0.013 0.000 0.642 16 G HN 0.874 nan 8.290 nan 0.000 0.536 17 N N 0.162 118.863 118.700 0.001 0.000 2.493 17 N HA 0.614 5.354 4.740 0.000 0.000 0.275 17 N C -0.335 175.140 175.510 -0.059 0.000 1.186 17 N CA -0.040 52.995 53.050 -0.025 0.000 0.978 17 N CB 1.346 39.820 38.487 -0.022 0.000 1.184 17 N HN 0.048 nan 8.380 nan 0.000 0.487 18 S N 0.724 116.365 115.700 -0.099 0.000 2.474 18 S HA 0.428 4.898 4.470 0.000 0.000 0.320 18 S C -0.464 173.974 174.600 -0.271 0.000 1.067 18 S CA -0.637 57.462 58.200 -0.168 0.000 1.127 18 S CB -0.194 62.937 63.200 -0.116 0.000 0.971 18 S HN 0.477 nan 8.310 nan 0.000 0.472 19 C N 1.916 120.903 119.300 -0.521 0.000 2.354 19 C HA 0.934 5.394 4.460 0.000 0.000 0.381 19 C C 0.696 175.220 174.990 -0.777 0.000 1.240 19 C CA -0.759 57.897 59.018 -0.602 0.000 2.089 19 C CB 1.369 28.784 27.740 -0.543 0.000 2.234 19 C HN 0.688 nan 8.230 nan 0.000 0.544 20 S N -0.471 114.970 115.700 -0.432 0.000 2.537 20 S HA 0.644 5.114 4.470 0.000 0.000 0.270 20 S C -1.489 173.083 174.600 -0.046 0.000 1.142 20 S CA -0.485 57.576 58.200 -0.231 0.000 0.870 20 S CB 0.686 63.794 63.200 -0.154 0.000 1.112 20 S HN 0.583 nan 8.310 nan 0.000 0.466 21 I N 4.260 124.851 120.570 0.036 0.000 2.361 21 I HA 0.284 4.454 4.170 0.000 0.000 0.282 21 I C -0.096 175.982 176.117 -0.065 0.000 1.075 21 I CA -0.469 60.839 61.300 0.014 0.000 1.205 21 I CB 0.814 38.825 38.000 0.018 0.000 1.406 21 I HN 0.451 nan 8.210 nan 0.000 0.481 22 K N 7.224 127.589 120.400 -0.058 0.000 2.349 22 K HA 0.395 4.715 4.320 0.000 0.000 0.289 22 K C -0.642 175.906 176.600 -0.086 0.000 1.064 22 K CA -0.268 55.976 56.287 -0.073 0.000 0.947 22 K CB 0.838 33.310 32.500 -0.048 0.000 1.007 22 K HN 0.492 nan 8.250 nan 0.000 0.478 23 L N 5.470 126.607 121.223 -0.144 0.000 2.292 23 L HA 0.313 4.653 4.340 0.000 0.000 0.284 23 L C -2.124 174.736 176.870 -0.018 0.000 1.065 23 L CA -2.415 52.326 54.840 -0.165 0.000 0.806 23 L CB 0.673 42.419 42.059 -0.521 0.000 1.175 23 L HN 0.285 nan 8.230 nan 0.000 0.431 24 P HA 0.162 nan 4.420 nan 0.000 0.271 24 P C -0.498 176.878 177.300 0.127 0.000 1.220 24 P CA -0.147 63.009 63.100 0.094 0.000 0.768 24 P CB 0.585 32.344 31.700 0.099 0.000 0.848 25 I N 2.142 122.747 120.570 0.057 0.000 2.581 25 I HA 0.416 4.586 4.170 0.000 0.000 0.288 25 I C 1.613 177.740 176.117 0.016 0.000 1.047 25 I CA 1.243 62.567 61.300 0.040 0.000 1.374 25 I CB 0.267 38.270 38.000 0.006 0.000 1.423 25 I HN 0.708 nan 8.210 nan 0.000 0.549 26 G N 3.601 112.399 108.800 -0.004 0.000 3.465 26 G HA2 -0.082 3.878 3.960 0.000 0.000 0.196 26 G HA3 -0.082 3.878 3.960 0.000 0.000 0.196 26 G C 0.235 175.099 174.900 -0.060 0.000 1.170 26 G CA -0.513 44.571 45.100 -0.027 0.000 0.887 26 G HN 0.459 nan 8.290 nan 0.000 0.444 27 Q N 0.238 119.969 119.800 -0.115 0.000 2.823 27 Q HA 0.664 5.004 4.340 0.000 0.000 0.230 27 Q C -0.892 174.971 176.000 -0.228 0.000 1.026 27 Q CA -0.293 55.401 55.803 -0.182 0.000 0.940 27 Q CB 0.789 29.378 28.738 -0.249 0.000 1.382 27 Q HN 0.163 nan 8.270 nan 0.000 0.502 28 T N 1.045 115.448 114.554 -0.251 0.000 2.797 28 T HA 0.465 4.815 4.350 0.000 0.000 0.279 28 T C -1.141 173.392 174.700 -0.280 0.000 0.991 28 T CA -0.339 61.651 62.100 -0.183 0.000 0.979 28 T CB 0.128 68.955 68.868 -0.069 0.000 0.943 28 T HN 0.211 nan 8.240 nan 0.000 0.444 29 Y N 2.264 122.508 120.300 -0.092 0.000 2.434 29 Y HA 0.267 4.817 4.550 0.000 0.000 0.341 29 Y C 1.574 177.506 175.900 0.055 0.000 0.965 29 Y CA -0.598 57.468 58.100 -0.056 0.000 1.205 29 Y CB 0.781 39.139 38.460 -0.171 0.000 1.121 29 Y HN 0.739 nan 8.280 nan 0.000 0.507 30 E N 1.714 122.055 120.200 0.235 0.000 2.086 30 E HA 0.073 4.423 4.350 0.000 0.000 0.190 30 E C -0.372 176.438 176.600 0.351 0.000 0.975 30 E CA 0.751 57.313 56.400 0.271 0.000 0.813 30 E CB 0.470 30.271 29.700 0.169 0.000 0.768 30 E HN 0.253 nan 8.360 nan 0.000 0.457 31 V N 1.179 121.244 119.914 0.252 0.000 2.932 31 V HA 0.362 4.482 4.120 0.000 0.000 0.307 31 V C -0.920 175.247 176.094 0.121 0.000 1.147 31 V CA -0.695 61.665 62.300 0.101 0.000 0.951 31 V CB 2.432 34.179 31.823 -0.127 0.000 1.031 31 V HN 0.059 nan 8.190 nan 0.000 0.426 32 I N 2.836 123.460 120.570 0.090 0.000 2.439 32 I HA 0.389 4.559 4.170 0.000 0.000 0.283 32 I C -1.085 175.070 176.117 0.065 0.000 1.023 32 I CA -0.370 60.988 61.300 0.097 0.000 1.100 32 I CB 1.771 39.830 38.000 0.097 0.000 1.238 32 I HN 0.577 nan 8.210 nan 0.000 0.445 33 D N 7.382 127.781 120.400 -0.003 0.000 2.347 33 D HA 0.254 4.894 4.640 0.000 0.000 0.235 33 D C -0.479 175.837 176.300 0.027 0.000 1.149 33 D CA -0.293 53.697 54.000 -0.018 0.000 0.850 33 D CB 2.269 43.027 40.800 -0.070 0.000 1.061 33 D HN 0.165 nan 8.370 nan 0.000 0.487 34 L N 2.929 124.193 121.223 0.068 0.000 2.262 34 L HA 0.288 4.628 4.340 0.000 0.000 0.288 34 L C -0.016 176.898 176.870 0.073 0.000 1.035 34 L CA -0.479 54.409 54.840 0.080 0.000 0.820 34 L CB 0.779 42.920 42.059 0.136 0.000 1.204 34 L HN 0.203 nan 8.230 nan 0.000 0.424 35 R N 4.481 124.999 120.500 0.029 0.000 2.297 35 R HA 0.484 4.824 4.340 0.000 0.000 0.308 35 R C -1.556 174.758 176.300 0.023 0.000 1.029 35 R CA -0.427 55.649 56.100 -0.039 0.000 0.929 35 R CB 0.718 30.981 30.300 -0.062 0.000 1.046 35 R HN 0.723 nan 8.270 nan 0.000 0.461 36 Y N 0.332 120.604 120.300 -0.047 0.000 2.545 36 Y HA 0.693 5.243 4.550 0.000 0.000 0.348 36 Y C -1.170 174.711 175.900 -0.031 0.000 1.002 36 Y CA -1.018 57.055 58.100 -0.045 0.000 1.039 36 Y CB 1.939 40.356 38.460 -0.072 0.000 1.271 36 Y HN 0.624 nan 8.280 nan 0.000 0.467 37 S N 0.388 116.167 115.700 0.132 0.000 2.543 37 S HA 0.579 5.049 4.470 0.000 0.000 0.274 37 S C 0.127 174.783 174.600 0.093 0.000 1.149 37 S CA -0.418 57.823 58.200 0.068 0.000 0.866 37 S CB 0.963 64.153 63.200 -0.016 0.000 1.111 37 S HN 2.426 nan 8.310 nan 0.000 0.457 38 G N -0.270 108.576 108.800 0.077 0.000 2.148 38 G HA2 -0.032 3.928 3.960 0.000 0.000 0.254 38 G HA3 -0.032 3.928 3.960 0.000 0.000 0.254 38 G C 0.066 175.008 174.900 0.069 0.000 0.981 38 G CA 0.383 45.519 45.100 0.060 0.000 0.670 38 G HN 1.923 nan 8.290 nan 0.000 0.528 39 V N -0.211 119.762 119.914 0.097 0.000 3.098 39 V HA 0.782 4.902 4.120 0.000 0.000 0.294 39 V C 0.212 176.336 176.094 0.050 0.000 1.351 39 V CA 0.572 62.909 62.300 0.062 0.000 0.999 39 V CB 2.174 34.024 31.823 0.046 0.000 1.104 39 V HN 1.293 nan 8.190 nan 0.000 0.438 40 T N 3.122 117.663 114.554 -0.022 0.000 2.918 40 T HA 0.568 4.918 4.350 0.000 0.000 0.283 40 T C -2.058 172.499 174.700 -0.238 0.000 1.001 40 T CA -1.515 60.535 62.100 -0.082 0.000 1.041 40 T CB 1.658 70.502 68.868 -0.039 0.000 1.028 40 T HN 0.501 nan 8.240 nan 0.000 0.511 41 P HA -0.043 nan 4.420 nan 0.000 0.218 41 P C 1.466 178.627 177.300 -0.231 0.000 1.148 41 P CA 0.896 63.735 63.100 -0.435 0.000 0.822 41 P CB -0.072 31.395 31.700 -0.388 0.000 0.784 42 S N -0.952 114.663 115.700 -0.142 0.000 2.515 42 S HA -0.086 4.384 4.470 0.000 0.000 0.231 42 S C 1.697 176.266 174.600 -0.052 0.000 0.987 42 S CA 0.720 58.875 58.200 -0.076 0.000 0.936 42 S CB -0.619 62.554 63.200 -0.045 0.000 0.766 42 S HN 0.317 nan 8.310 nan 0.000 0.528 43 Q N 0.161 119.921 119.800 -0.066 0.000 2.403 43 Q HA 0.220 4.560 4.340 0.000 0.000 0.203 43 Q C -0.362 175.629 176.000 -0.014 0.000 0.932 43 Q CA 0.297 56.083 55.803 -0.029 0.000 0.945 43 Q CB 0.288 29.014 28.738 -0.020 0.000 1.045 43 Q HN 0.383 nan 8.270 nan 0.000 0.511 44 I N 2.548 123.084 120.570 -0.056 0.000 2.316 44 I HA 0.181 4.351 4.170 0.000 0.000 0.286 44 I C -0.273 175.859 176.117 0.025 0.000 1.107 44 I CA 0.021 61.308 61.300 -0.022 0.000 1.219 44 I CB 0.359 38.247 38.000 -0.186 0.000 1.455 44 I HN -0.001 nan 8.210 nan 0.000 0.498 45 K N 4.822 125.273 120.400 0.086 0.000 2.109 45 K HA 0.364 4.684 4.320 0.000 0.000 0.243 45 K C 0.306 176.987 176.600 0.135 0.000 1.006 45 K CA -0.813 55.527 56.287 0.089 0.000 0.917 45 K CB 0.635 33.174 32.500 0.066 0.000 1.081 45 K HN 0.330 nan 8.250 nan 0.000 0.468 46 N N -0.224 118.549 118.700 0.121 0.000 2.669 46 N HA -0.158 4.582 4.740 0.000 0.000 0.266 46 N C -1.029 174.591 175.510 0.182 0.000 1.024 46 N CA 0.410 53.538 53.050 0.129 0.000 0.766 46 N CB -1.474 37.066 38.487 0.089 0.000 0.898 46 N HN 0.244 nan 8.380 nan 0.000 0.548 47 V N 1.278 121.328 119.914 0.226 0.000 2.427 47 V HA 0.200 4.320 4.120 0.000 0.000 0.268 47 V C 0.982 177.254 176.094 0.296 0.000 1.046 47 V CA -0.087 62.387 62.300 0.290 0.000 0.970 47 V CB 0.538 32.521 31.823 0.267 0.000 1.001 47 V HN 0.249 nan 8.190 nan 0.000 0.476 48 R N 3.706 124.349 120.500 0.239 0.000 2.513 48 R HA 0.675 5.015 4.340 0.000 0.000 0.301 48 R C -1.416 174.979 176.300 0.159 0.000 0.968 48 R CA -0.767 55.440 56.100 0.179 0.000 0.872 48 R CB 2.164 32.526 30.300 0.103 0.000 1.177 48 R HN 0.429 nan 8.270 nan 0.000 0.444 49 V N 3.246 123.262 119.914 0.170 0.000 2.348 49 V HA 0.201 4.321 4.120 0.000 0.000 0.270 49 V C -0.084 176.048 176.094 0.063 0.000 1.037 49 V CA -0.370 62.002 62.300 0.120 0.000 0.872 49 V CB 0.951 32.903 31.823 0.216 0.000 1.002 49 V HN 0.735 nan 8.190 nan 0.000 0.464 50 E N 5.661 125.866 120.200 0.009 0.000 2.187 50 E HA 0.590 4.940 4.350 0.000 0.000 0.268 50 E C -1.213 175.351 176.600 -0.061 0.000 0.896 50 E CA -0.685 55.715 56.400 0.001 0.000 0.766 50 E CB 2.517 32.223 29.700 0.009 0.000 1.142 50 E HN 0.497 nan 8.360 nan 0.000 0.408 51 L N 3.224 124.415 121.223 -0.053 0.000 2.316 51 L HA 0.282 4.622 4.340 0.000 0.000 0.280 51 L C -0.568 176.324 176.870 0.037 0.000 1.006 51 L CA -0.545 54.178 54.840 -0.195 0.000 0.836 51 L CB 0.884 42.531 42.059 -0.686 0.000 1.221 51 L HN 0.606 nan 8.230 nan 0.000 0.418 52 D N 3.109 123.516 120.400 0.011 0.000 2.907 52 D HA -0.175 4.465 4.640 0.000 0.000 0.226 52 D C 1.175 177.534 176.300 0.098 0.000 1.141 52 D CA 1.618 55.676 54.000 0.096 0.000 0.779 52 D CB -0.780 40.163 40.800 0.238 0.000 1.095 52 D HN 1.078 nan 8.370 nan 0.000 0.430 53 G N -0.949 107.885 108.800 0.057 0.000 2.225 53 G HA2 -0.382 3.578 3.960 0.000 0.000 0.254 53 G HA3 -0.382 3.578 3.960 0.000 0.000 0.254 53 G C 0.388 175.323 174.900 0.058 0.000 0.988 53 G CA 0.468 45.594 45.100 0.043 0.000 0.625 53 G HN 0.567 nan 8.290 nan 0.000 0.527 54 R N -0.309 120.257 120.500 0.111 0.000 2.500 54 R HA 0.689 5.029 4.340 0.000 0.000 0.277 54 R C 0.018 176.382 176.300 0.107 0.000 1.026 54 R CA -0.874 55.294 56.100 0.112 0.000 1.058 54 R CB 1.425 31.830 30.300 0.174 0.000 1.078 54 R HN 0.246 nan 8.270 nan 0.000 0.509 55 L N 2.605 123.857 121.223 0.048 0.000 2.331 55 L HA 0.108 4.448 4.340 0.000 0.000 0.278 55 L C 0.141 177.046 176.870 0.058 0.000 1.106 55 L CA 0.166 55.024 54.840 0.029 0.000 0.824 55 L CB 0.940 42.979 42.059 -0.034 0.000 1.142 55 L HN 0.730 nan 8.230 nan 0.000 0.443 56 L N 3.170 124.452 121.223 0.099 0.000 2.488 56 L HA 0.464 4.804 4.340 0.000 0.000 0.186 56 L C 0.460 177.407 176.870 0.128 0.000 1.124 56 L CA 0.744 55.677 54.840 0.156 0.000 0.838 56 L CB 0.279 42.435 42.059 0.162 0.000 1.107 56 L HN 0.665 nan 8.230 nan 0.000 0.494 57 S N -1.299 114.484 115.700 0.138 0.000 2.568 57 S HA 0.630 5.100 4.470 0.000 0.000 0.293 57 S C -0.796 173.837 174.600 0.055 0.000 1.089 57 S CA -0.433 57.825 58.200 0.098 0.000 0.945 57 S CB 1.871 65.188 63.200 0.196 0.000 1.077 57 S HN 0.329 nan 8.310 nan 0.000 0.485 58 T N 1.750 116.238 114.554 -0.111 0.000 2.916 58 T HA 0.698 5.048 4.350 0.000 0.000 0.298 58 T C -2.134 172.414 174.700 -0.255 0.000 1.031 58 T CA -0.361 61.701 62.100 -0.063 0.000 0.993 58 T CB 0.554 69.393 68.868 -0.048 0.000 1.045 58 T HN 0.466 nan 8.240 nan 0.000 0.454 59 Y N 3.130 123.464 120.300 0.057 0.000 2.346 59 Y HA 0.436 4.986 4.550 0.000 0.000 0.332 59 Y C 1.329 177.252 175.900 0.039 0.000 0.985 59 Y CA -1.000 57.118 58.100 0.029 0.000 1.112 59 Y CB 2.198 40.663 38.460 0.008 0.000 1.170 59 Y HN 0.661 nan 8.280 nan 0.000 0.447 60 K N 0.848 121.344 120.400 0.159 0.000 2.074 60 K HA -0.129 4.191 4.320 0.000 0.000 0.209 60 K C 0.528 177.199 176.600 0.118 0.000 1.048 60 K CA 1.832 58.203 56.287 0.139 0.000 0.926 60 K CB 0.148 32.738 32.500 0.149 0.000 0.713 60 K HN 0.801 nan 8.250 nan 0.000 0.444 61 T N -3.603 111.014 114.554 0.105 0.000 2.843 61 T HA 0.171 4.521 4.350 0.000 0.000 0.302 61 T C 0.380 175.066 174.700 -0.023 0.000 1.232 61 T CA -0.931 61.191 62.100 0.036 0.000 1.009 61 T CB 1.103 69.973 68.868 0.004 0.000 1.254 61 T HN -0.043 nan 8.240 nan 0.000 0.504 62 L N 1.795 122.942 121.223 -0.128 0.000 2.353 62 L HA 0.148 4.488 4.340 0.000 0.000 0.220 62 L C 2.140 178.849 176.870 -0.268 0.000 1.133 62 L CA 1.681 56.359 54.840 -0.270 0.000 0.798 62 L CB -1.096 40.749 42.059 -0.357 0.000 0.922 62 L HN 0.859 nan 8.230 nan 0.000 0.445 63 N N -0.564 118.032 118.700 -0.174 0.000 2.309 63 N HA -0.183 4.557 4.740 0.000 0.000 0.182 63 N C 1.491 176.940 175.510 -0.102 0.000 1.018 63 N CA 1.246 54.214 53.050 -0.138 0.000 0.876 63 N CB -0.089 38.343 38.487 -0.091 0.000 0.972 63 N HN 0.397 nan 8.380 nan 0.000 0.434 64 D N -0.456 119.914 120.400 -0.049 0.000 2.269 64 D HA -0.104 4.536 4.640 0.000 0.000 0.208 64 D C 1.645 177.956 176.300 0.018 0.000 0.963 64 D CA 0.422 54.442 54.000 0.033 0.000 0.864 64 D CB 0.170 41.074 40.800 0.173 0.000 0.936 64 D HN 0.276 nan 8.370 nan 0.000 0.505 65 L N 0.755 121.847 121.223 -0.218 0.000 2.179 65 L HA 0.017 4.357 4.340 0.000 0.000 0.208 65 L C 2.023 178.728 176.870 -0.275 0.000 1.096 65 L CA 0.980 55.553 54.840 -0.445 0.000 0.779 65 L CB -0.175 41.296 42.059 -0.980 0.000 0.922 65 L HN -0.088 nan 8.230 nan 0.000 0.443 66 I N -1.056 119.381 120.570 -0.223 0.000 2.315 66 I HA -0.282 3.888 4.170 0.000 0.000 0.248 66 I C 2.181 178.234 176.117 -0.106 0.000 1.117 66 I CA 1.154 62.366 61.300 -0.146 0.000 1.404 66 I CB -0.189 37.740 38.000 -0.119 0.000 1.071 66 I HN 0.239 nan 8.210 nan 0.000 0.419 67 L N 0.266 121.428 121.223 -0.102 0.000 2.156 67 L HA -0.174 4.166 4.340 0.000 0.000 0.208 67 L C 2.560 179.357 176.870 -0.121 0.000 1.095 67 L CA 1.154 55.933 54.840 -0.101 0.000 0.770 67 L CB -0.575 41.425 42.059 -0.098 0.000 0.914 67 L HN 0.312 nan 8.230 nan 0.000 0.439 68 E N 0.641 120.782 120.200 -0.099 0.000 2.077 68 E HA -0.234 4.116 4.350 0.000 0.000 0.193 68 E C 1.817 178.401 176.600 -0.027 0.000 0.989 68 E CA 1.422 57.777 56.400 -0.075 0.000 0.800 68 E CB 0.134 29.851 29.700 0.029 0.000 0.746 68 E HN 0.446 nan 8.360 nan 0.000 0.452 69 N N -0.103 118.571 118.700 -0.044 0.000 2.216 69 N HA -0.076 4.664 4.740 0.000 0.000 0.183 69 N C 1.779 177.258 175.510 -0.051 0.000 1.017 69 N CA 1.634 54.660 53.050 -0.040 0.000 0.861 69 N CB -0.559 37.899 38.487 -0.050 0.000 0.986 69 N HN 0.170 nan 8.380 nan 0.000 0.428 70 T N 1.016 115.527 114.554 -0.071 0.000 2.746 70 T HA -0.106 4.244 4.350 0.000 0.000 0.267 70 T C 1.946 176.588 174.700 -0.096 0.000 1.039 70 T CA 0.826 62.882 62.100 -0.073 0.000 1.142 70 T CB 0.029 68.854 68.868 -0.072 0.000 0.866 70 T HN 0.243 nan 8.240 nan 0.000 0.444 71 R N 0.188 120.598 120.500 -0.151 0.000 2.105 71 R HA -0.120 4.220 4.340 0.000 0.000 0.239 71 R C 1.924 178.062 176.300 -0.271 0.000 1.135 71 R CA 1.314 57.272 56.100 -0.237 0.000 0.967 71 R CB -0.165 29.927 30.300 -0.346 0.000 0.861 71 R HN 0.512 nan 8.270 nan 0.000 0.442 72 H N 0.225 119.240 119.070 -0.093 0.000 2.539 72 H HA 0.112 4.668 4.556 0.000 0.000 0.267 72 H C 0.191 175.462 175.328 -0.095 0.000 0.982 72 H CA 0.380 56.370 56.048 -0.097 0.000 1.146 72 H CB 0.431 30.115 29.762 -0.131 0.000 1.382 72 H HN 0.122 nan 8.280 nan 0.000 0.577 73 K N 0.956 121.350 120.400 -0.009 0.000 3.117 73 K HA -0.174 4.146 4.320 0.000 0.000 0.269 73 K C -0.089 176.490 176.600 -0.034 0.000 1.098 73 K CA 0.325 56.596 56.287 -0.026 0.000 0.785 73 K CB -0.958 31.528 32.500 -0.022 0.000 1.242 73 K HN 0.388 nan 8.250 nan 0.000 0.491 74 R N 1.140 121.608 120.500 -0.055 0.000 2.560 74 R HA 0.171 4.511 4.340 0.000 0.000 0.270 74 R C 0.405 176.675 176.300 -0.050 0.000 1.074 74 R CA -0.848 55.193 56.100 -0.098 0.000 1.140 74 R CB 0.436 30.593 30.300 -0.238 0.000 1.073 74 R HN -0.068 nan 8.270 nan 0.000 0.527 75 K N 2.377 122.762 120.400 -0.026 0.000 2.430 75 K HA 0.023 4.343 4.320 0.000 0.000 0.280 75 K C -0.680 175.923 176.600 0.006 0.000 1.063 75 K CA 0.557 56.843 56.287 -0.002 0.000 1.071 75 K CB 0.180 32.689 32.500 0.014 0.000 0.899 75 K HN 0.347 nan 8.250 nan 0.000 0.473 76 I N 4.249 124.815 120.570 -0.007 0.000 2.404 76 I HA 0.335 4.505 4.170 0.000 0.000 0.293 76 I C -0.262 175.848 176.117 -0.011 0.000 0.992 76 I CA -0.813 60.483 61.300 -0.008 0.000 1.149 76 I CB 1.358 39.348 38.000 -0.017 0.000 1.315 76 I HN 0.558 nan 8.210 nan 0.000 0.446 77 K N 4.513 124.904 120.400 -0.014 0.000 2.443 77 K HA 0.729 5.049 4.320 0.000 0.000 0.252 77 K C -0.736 175.838 176.600 -0.044 0.000 0.933 77 K CA -0.430 55.839 56.287 -0.030 0.000 0.792 77 K CB 2.010 34.487 32.500 -0.039 0.000 1.185 77 K HN 0.699 nan 8.250 nan 0.000 0.425 78 A N 2.312 125.102 122.820 -0.051 0.000 2.488 78 A HA 0.478 4.798 4.320 0.000 0.000 0.249 78 A C 1.132 178.590 177.584 -0.209 0.000 1.083 78 A CA 0.932 52.927 52.037 -0.070 0.000 0.768 78 A CB -0.670 18.304 19.000 -0.043 0.000 1.017 78 A HN 1.338 nan 8.150 nan 0.000 0.496 79 G N 0.659 109.176 108.800 -0.471 0.000 2.176 79 G HA2 -0.054 3.906 3.960 0.000 0.000 0.232 79 G HA3 -0.054 3.906 3.960 0.000 0.000 0.232 79 G C 0.018 174.387 174.900 -0.885 0.000 0.986 79 G CA 0.131 44.702 45.100 -0.881 0.000 0.643 79 G HN 1.794 nan 8.290 nan 0.000 0.522 80 V N -0.652 118.987 119.914 -0.458 0.000 2.932 80 V HA 0.821 4.941 4.120 0.000 0.000 0.307 80 V C -0.654 175.476 176.094 0.061 0.000 1.147 80 V CA -0.586 61.626 62.300 -0.147 0.000 0.951 80 V CB 2.099 33.854 31.823 -0.114 0.000 1.031 80 V HN 0.874 nan 8.190 nan 0.000 0.426 81 V N 2.780 122.745 119.914 0.085 0.000 2.623 81 V HA 0.706 4.826 4.120 0.000 0.000 0.304 81 V C -0.323 175.695 176.094 -0.126 0.000 1.054 81 V CA 0.124 62.406 62.300 -0.030 0.000 0.882 81 V CB 2.519 34.288 31.823 -0.090 0.000 1.002 81 V HN 1.016 nan 8.190 nan 0.000 0.424 82 S N 5.998 121.590 115.700 -0.180 0.000 2.565 82 S HA 0.672 5.142 4.470 0.000 0.000 0.290 82 S C -0.816 173.545 174.600 -0.399 0.000 1.150 82 S CA -0.271 57.785 58.200 -0.240 0.000 1.058 82 S CB 1.397 64.389 63.200 -0.345 0.000 1.032 82 S HN 0.563 nan 8.310 nan 0.000 0.510 83 F N 2.587 122.292 119.950 -0.407 0.000 2.303 83 F HA 0.237 4.764 4.527 0.000 0.000 0.368 83 F C 0.905 176.280 175.800 -0.708 0.000 1.105 83 F CA -0.491 57.180 58.000 -0.549 0.000 1.153 83 F CB 0.488 39.120 39.000 -0.613 0.000 1.362 83 F HN 0.544 nan 8.300 nan 0.000 0.511 84 H N 5.523 124.402 119.070 -0.318 0.000 3.008 84 H HA 0.071 4.627 4.556 0.000 0.000 0.268 84 H C 0.460 175.666 175.328 -0.204 0.000 1.323 84 H CA 0.100 56.026 56.048 -0.203 0.000 1.401 84 H CB 0.383 30.063 29.762 -0.136 0.000 1.556 84 H HN 0.591 nan 8.280 nan 0.000 0.502 85 F N 1.200 121.269 119.950 0.199 0.000 2.187 85 F HA -0.080 4.447 4.527 0.000 0.000 0.295 85 F C 1.505 177.440 175.800 0.225 0.000 1.091 85 F CA 0.317 58.445 58.000 0.214 0.000 1.308 85 F CB 0.023 39.140 39.000 0.194 0.000 1.030 85 F HN 0.178 nan 8.300 nan 0.000 0.487 86 V N 2.475 122.608 119.914 0.365 0.000 2.508 86 V HA 0.086 4.206 4.120 0.000 0.000 0.281 86 V C 0.290 176.471 176.094 0.145 0.000 1.041 86 V CA -0.432 62.036 62.300 0.280 0.000 1.016 86 V CB 0.586 32.546 31.823 0.229 0.000 0.984 86 V HN 0.129 nan 8.190 nan 0.000 0.478 87 R N 6.592 127.114 120.500 0.037 0.000 2.235 87 R HA 0.239 4.579 4.340 0.000 0.000 0.338 87 R C -1.876 174.356 176.300 -0.114 0.000 1.087 87 R CA -1.576 54.415 56.100 -0.181 0.000 0.948 87 R CB 0.821 30.809 30.300 -0.518 0.000 1.099 87 R HN 0.496 nan 8.270 nan 0.000 0.483 88 P HA -0.121 nan 4.420 nan 0.000 0.222 88 P C 0.136 177.384 177.300 -0.086 0.000 1.147 88 P CA 1.004 64.061 63.100 -0.071 0.000 0.790 88 P CB 0.398 32.046 31.700 -0.087 0.000 0.780 89 E N -1.763 118.344 120.200 -0.154 0.000 2.478 89 E HA 0.044 4.394 4.350 0.000 0.000 0.194 89 E C 0.575 177.132 176.600 -0.072 0.000 1.045 89 E CA 0.275 56.609 56.400 -0.111 0.000 0.868 89 E CB -0.580 29.033 29.700 -0.144 0.000 0.885 89 E HN 0.167 nan 8.360 nan 0.000 0.505 90 M N 1.488 121.043 119.600 -0.075 0.000 2.249 90 M HA 0.102 4.582 4.480 0.000 0.000 0.340 90 M C 0.067 176.374 176.300 0.012 0.000 1.166 90 M CA 0.485 55.773 55.300 -0.021 0.000 1.115 90 M CB 0.114 32.737 32.600 0.037 0.000 1.606 90 M HN -0.213 nan 8.290 nan 0.000 0.448 91 K N 1.506 121.919 120.400 0.023 0.000 2.397 91 K HA 0.576 4.896 4.320 0.000 0.000 0.253 91 K C -0.002 176.624 176.600 0.043 0.000 0.932 91 K CA -0.509 55.797 56.287 0.032 0.000 0.795 91 K CB 2.153 34.673 32.500 0.033 0.000 1.159 91 K HN 0.872 nan 8.250 nan 0.000 0.424 92 G N 0.402 109.227 108.800 0.042 0.000 2.444 92 G HA2 0.299 4.259 3.960 0.000 0.000 0.268 92 G HA3 0.299 4.259 3.960 0.000 0.000 0.268 92 G C 0.566 175.499 174.900 0.056 0.000 1.203 92 G CA -0.452 44.677 45.100 0.049 0.000 0.835 92 G HN 0.350 nan 8.290 nan 0.000 0.543 93 V N 1.110 121.071 119.914 0.077 0.000 2.908 93 V HA 0.218 4.338 4.120 0.000 0.000 0.240 93 V C 1.347 177.453 176.094 0.020 0.000 1.117 93 V CA 1.079 63.410 62.300 0.052 0.000 1.133 93 V CB -0.004 31.858 31.823 0.064 0.000 0.857 93 V HN 0.620 nan 8.190 nan 0.000 0.478 94 N N -0.465 118.254 118.700 0.032 0.000 2.170 94 N HA 0.323 5.063 4.740 0.000 0.000 0.222 94 N C -0.463 175.060 175.510 0.022 0.000 1.218 94 N CA 0.604 53.661 53.050 0.011 0.000 0.889 94 N CB 1.839 40.321 38.487 -0.009 0.000 1.083 94 N HN 0.557 nan 8.380 nan 0.000 0.520 95 V N -2.997 116.936 119.914 0.031 0.000 3.160 95 V HA 0.655 4.775 4.120 0.000 0.000 0.310 95 V C 0.341 176.449 176.094 0.024 0.000 1.181 95 V CA -1.002 61.312 62.300 0.023 0.000 1.047 95 V CB 1.044 32.878 31.823 0.019 0.000 1.068 95 V HN 0.084 nan 8.190 nan 0.000 0.441 96 T N -1.476 113.090 114.554 0.020 0.000 2.860 96 T HA 0.220 4.570 4.350 0.000 0.000 0.299 96 T C 0.562 175.278 174.700 0.026 0.000 1.045 96 T CA 0.489 62.602 62.100 0.022 0.000 1.071 96 T CB 0.617 69.497 68.868 0.020 0.000 0.985 96 T HN 0.766 nan 8.240 nan 0.000 0.537 97 D N 0.479 120.896 120.400 0.028 0.000 2.123 97 D HA -0.065 4.575 4.640 0.000 0.000 0.196 97 D C 2.080 178.403 176.300 0.038 0.000 0.992 97 D CA 0.942 54.961 54.000 0.032 0.000 0.833 97 D CB -0.318 40.499 40.800 0.028 0.000 0.954 97 D HN 0.499 nan 8.370 nan 0.000 0.455 98 L N 0.225 121.470 121.223 0.036 0.000 2.042 98 L HA -0.173 4.167 4.340 0.000 0.000 0.210 98 L C 2.442 179.341 176.870 0.048 0.000 1.076 98 L CA 0.723 55.589 54.840 0.044 0.000 0.749 98 L CB -0.259 41.823 42.059 0.038 0.000 0.893 98 L HN -0.013 nan 8.230 nan 0.000 0.432 99 V N -0.845 119.089 119.914 0.034 0.000 2.358 99 V HA -0.285 3.835 4.120 0.000 0.000 0.246 99 V C 2.367 178.472 176.094 0.018 0.000 1.047 99 V CA 1.605 63.918 62.300 0.023 0.000 1.035 99 V CB -0.380 31.449 31.823 0.010 0.000 0.658 99 V HN 0.423 nan 8.190 nan 0.000 0.452 100 Q N -0.093 119.723 119.800 0.028 0.000 2.167 100 Q HA -0.176 4.164 4.340 0.000 0.000 0.202 100 Q C 2.169 178.265 176.000 0.160 0.000 0.970 100 Q CA 1.664 57.490 55.803 0.039 0.000 0.855 100 Q CB -0.189 28.573 28.738 0.040 0.000 0.911 100 Q HN 0.744 nan 8.270 nan 0.000 0.438 101 Q N -0.945 118.942 119.800 0.144 0.000 2.089 101 Q HA 0.015 4.355 4.340 0.000 0.000 0.195 101 Q C 1.990 178.139 176.000 0.249 0.000 0.963 101 Q CA 1.001 56.919 55.803 0.192 0.000 0.834 101 Q CB -0.025 28.773 28.738 0.099 0.000 0.906 101 Q HN 0.241 nan 8.270 nan 0.000 0.452 102 R N 0.853 121.448 120.500 0.158 0.000 2.189 102 R HA -0.033 4.307 4.340 0.000 0.000 0.223 102 R C 2.229 178.608 176.300 0.133 0.000 1.092 102 R CA 1.106 57.293 56.100 0.145 0.000 0.989 102 R CB -0.395 29.961 30.300 0.093 0.000 0.876 102 R HN 0.359 nan 8.270 nan 0.000 0.457 103 M N -0.124 119.519 119.600 0.072 0.000 2.539 103 M HA -0.083 4.397 4.480 0.000 0.000 0.261 103 M C 0.366 176.590 176.300 -0.127 0.000 1.069 103 M CA 1.631 56.883 55.300 -0.080 0.000 1.081 103 M CB 0.107 32.545 32.600 -0.269 0.000 1.412 103 M HN 0.023 nan 8.290 nan 0.000 0.482 104 F N 0.951 120.980 119.950 0.132 0.000 2.727 104 F HA 0.443 4.970 4.527 0.000 0.000 0.302 104 F C 1.513 177.448 175.800 0.225 0.000 1.097 104 F CA -0.188 57.934 58.000 0.203 0.000 1.330 104 F CB -0.300 38.812 39.000 0.187 0.000 1.084 104 F HN 0.132 nan 8.300 nan 0.000 0.578 105 A N 0.953 123.957 122.820 0.308 0.000 2.520 105 A HA 0.166 4.486 4.320 0.000 0.000 0.235 105 A C -0.068 177.590 177.584 0.124 0.000 1.065 105 A CA -0.304 51.879 52.037 0.243 0.000 0.764 105 A CB 0.005 19.101 19.000 0.160 0.000 1.002 105 A HN 0.246 nan 8.150 nan 0.000 0.502 106 L N 3.307 124.513 121.223 -0.030 0.000 2.404 106 L HA 0.467 4.807 4.340 0.000 0.000 0.277 106 L C 0.855 177.655 176.870 -0.117 0.000 1.184 106 L CA 0.383 55.075 54.840 -0.247 0.000 1.013 106 L CB -0.387 41.157 42.059 -0.859 0.000 1.318 106 L HN 0.684 nan 8.230 nan 0.000 0.435 107 G N 1.987 110.745 108.800 -0.071 0.000 2.483 107 G HA2 0.359 4.319 3.960 0.000 0.000 0.248 107 G HA3 0.359 4.319 3.960 0.000 0.000 0.248 107 G C 0.677 175.525 174.900 -0.087 0.000 1.248 107 G CA 0.290 45.358 45.100 -0.053 0.000 0.838 107 G HN 0.710 nan 8.290 nan 0.000 0.566 108 T N -1.529 112.991 114.554 -0.058 0.000 3.040 108 T HA 0.161 4.511 4.350 0.000 0.000 0.266 108 T C 0.690 175.360 174.700 -0.050 0.000 1.005 108 T CA -0.213 61.846 62.100 -0.067 0.000 0.906 108 T CB 0.129 69.001 68.868 0.007 0.000 1.082 108 T HN 0.241 nan 8.240 nan 0.000 0.531 109 V N 2.485 122.380 119.914 -0.032 0.000 2.557 109 V HA 0.412 4.532 4.120 0.000 0.000 0.301 109 V C 1.751 177.848 176.094 0.005 0.000 1.026 109 V CA 1.612 63.906 62.300 -0.011 0.000 1.137 109 V CB -0.179 31.642 31.823 -0.004 0.000 0.917 109 V HN 0.924 nan 8.190 nan 0.000 0.484 110 G N 4.011 112.819 108.800 0.013 0.000 2.195 110 G HA2 -0.209 3.751 3.960 0.000 0.000 0.246 110 G HA3 -0.209 3.751 3.960 0.000 0.000 0.246 110 G C 0.112 175.038 174.900 0.043 0.000 0.984 110 G CA 0.064 45.187 45.100 0.037 0.000 0.633 110 G HN 0.548 nan 8.290 nan 0.000 0.525 111 L N 0.536 121.760 121.223 0.001 0.000 2.418 111 L HA 0.475 4.815 4.340 0.000 0.000 0.265 111 L C 1.768 178.635 176.870 -0.005 0.000 1.143 111 L CA 0.432 55.258 54.840 -0.024 0.000 0.809 111 L CB 1.235 43.224 42.059 -0.116 0.000 1.124 111 L HN 0.156 nan 8.230 nan 0.000 0.456 112 T N -1.386 113.171 114.554 0.004 0.000 3.034 112 T HA 0.060 4.410 4.350 0.000 0.000 0.248 112 T C 0.271 174.964 174.700 -0.011 0.000 1.040 112 T CA 0.558 62.662 62.100 0.007 0.000 1.107 112 T CB 0.308 69.191 68.868 0.025 0.000 0.932 112 T HN 0.790 nan 8.240 nan 0.000 0.474 113 T N -0.985 113.552 114.554 -0.028 0.000 3.041 113 T HA 0.550 4.900 4.350 0.000 0.000 0.321 113 T C -1.472 173.173 174.700 -0.091 0.000 1.184 113 T CA -0.844 61.228 62.100 -0.046 0.000 1.050 113 T CB 1.398 70.249 68.868 -0.029 0.000 1.159 113 T HN 0.025 nan 8.240 nan 0.000 0.469 114 C N 2.843 122.077 119.300 -0.109 0.000 2.383 114 C HA 0.770 5.230 4.460 0.000 0.000 0.330 114 C C -0.447 174.447 174.990 -0.160 0.000 1.168 114 C CA -0.089 58.828 59.018 -0.168 0.000 1.374 114 C CB -0.104 27.511 27.740 -0.209 0.000 2.014 114 C HN 1.079 nan 8.230 nan 0.000 0.439 115 E N 3.225 123.344 120.200 -0.135 0.000 2.343 115 E HA 0.622 4.972 4.350 0.000 0.000 0.270 115 E C -1.203 175.343 176.600 -0.090 0.000 0.895 115 E CA -0.580 55.756 56.400 -0.107 0.000 0.767 115 E CB 1.828 31.488 29.700 -0.067 0.000 1.248 115 E HN 0.652 nan 8.360 nan 0.000 0.440 116 I N 3.318 123.847 120.570 -0.068 0.000 2.595 116 I HA 0.247 4.417 4.170 0.000 0.000 0.275 116 I C -0.660 175.532 176.117 0.126 0.000 1.092 116 I CA -0.428 60.863 61.300 -0.015 0.000 1.145 116 I CB 0.984 38.881 38.000 -0.172 0.000 1.276 116 I HN 0.201 nan 8.210 nan 0.000 0.497 117 K N 5.764 126.225 120.400 0.102 0.000 2.118 117 K HA 0.758 5.078 4.320 0.000 0.000 0.264 117 K C -0.797 175.933 176.600 0.217 0.000 1.000 117 K CA -0.253 56.061 56.287 0.045 0.000 0.929 117 K CB 1.222 33.710 32.500 -0.020 0.000 1.021 117 K HN 0.406 nan 8.250 nan 0.000 0.463 118 F N -2.036 117.925 119.950 0.018 0.000 2.770 118 F HA 0.373 4.900 4.527 0.000 0.000 0.313 118 F C -1.865 173.944 175.800 0.015 0.000 1.154 118 F CA -1.372 56.645 58.000 0.028 0.000 0.923 118 F CB 1.154 40.176 39.000 0.036 0.000 1.301 118 F HN 0.257 nan 8.300 nan 0.000 0.449 119 D N 2.509 123.024 120.400 0.191 0.000 2.375 119 D HA 0.503 5.143 4.640 0.000 0.000 0.247 119 D C -0.362 176.047 176.300 0.182 0.000 1.061 119 D CA -0.102 53.949 54.000 0.086 0.000 0.834 119 D CB 2.811 43.640 40.800 0.048 0.000 1.247 119 D HN 0.594 nan 8.370 nan 0.000 0.489 120 I N 1.260 121.910 120.570 0.134 0.000 2.325 120 I HA 0.081 4.251 4.170 0.000 0.000 0.291 120 I C 0.726 176.885 176.117 0.070 0.000 1.019 120 I CA -0.665 60.716 61.300 0.136 0.000 1.302 120 I CB 0.794 38.877 38.000 0.139 0.000 1.401 120 I HN 0.205 nan 8.210 nan 0.000 0.485 121 D N 4.621 125.055 120.400 0.057 0.000 2.419 121 D HA -0.098 4.542 4.640 0.000 0.000 0.236 121 D C 1.172 177.489 176.300 0.028 0.000 1.165 121 D CA 0.459 54.479 54.000 0.034 0.000 0.882 121 D CB 0.952 41.766 40.800 0.023 0.000 1.201 121 D HN 0.575 nan 8.370 nan 0.000 0.443 122 E N 1.495 121.706 120.200 0.020 0.000 2.204 122 E HA -0.147 4.203 4.350 0.000 0.000 0.194 122 E C 1.487 178.097 176.600 0.016 0.000 0.989 122 E CA 0.732 57.142 56.400 0.016 0.000 0.824 122 E CB -0.013 29.693 29.700 0.011 0.000 0.756 122 E HN 0.559 nan 8.360 nan 0.000 0.477 123 A N 0.795 123.624 122.820 0.015 0.000 2.206 123 A HA 0.253 4.573 4.320 0.000 0.000 0.211 123 A C 1.110 178.704 177.584 0.017 0.000 1.158 123 A CA 0.528 52.574 52.037 0.014 0.000 0.761 123 A CB -0.211 18.796 19.000 0.011 0.000 0.801 123 A HN 0.249 nan 8.150 nan 0.000 0.473 124 A N 0.029 122.862 122.820 0.022 0.000 2.561 124 A HA 0.401 4.721 4.320 0.000 0.000 0.251 124 A C 1.604 179.204 177.584 0.027 0.000 1.062 124 A CA 0.525 52.578 52.037 0.027 0.000 0.761 124 A CB -0.231 18.791 19.000 0.037 0.000 0.986 124 A HN 1.177 nan 8.150 nan 0.000 0.510 125 A N 3.106 125.942 122.820 0.027 0.000 1.842 125 A HA 0.259 4.579 4.320 0.000 0.000 0.217 125 A C 1.512 179.112 177.584 0.026 0.000 1.206 125 A CA 1.834 53.886 52.037 0.025 0.000 0.630 125 A CB -0.559 18.456 19.000 0.025 0.000 0.839 125 A HN 2.106 nan 8.150 nan 0.000 0.447 126 G N -0.663 108.156 108.800 0.032 0.000 4.101 126 G HA2 0.476 4.436 3.960 0.000 0.000 0.262 126 G HA3 0.476 4.436 3.960 0.000 0.000 0.262 126 G C -2.955 171.970 174.900 0.043 0.000 1.181 126 G CA -0.405 44.715 45.100 0.033 0.000 0.640 126 G HN 0.275 nan 8.290 nan 0.000 0.467 127 P HA 0.041 nan 4.420 nan 0.000 0.261 127 P C -0.603 176.738 177.300 0.069 0.000 1.165 127 P CA 0.749 63.891 63.100 0.070 0.000 0.759 127 P CB 1.028 32.776 31.700 0.080 0.000 0.772 128 K N 3.088 123.534 120.400 0.077 0.000 2.637 128 K HA 0.510 4.830 4.320 0.000 0.000 0.248 128 K C -0.962 175.686 176.600 0.079 0.000 0.971 128 K CA -0.455 55.872 56.287 0.065 0.000 0.858 128 K CB 1.147 33.673 32.500 0.042 0.000 1.170 128 K HN 0.365 nan 8.250 nan 0.000 0.443 129 L N 1.938 123.212 121.223 0.085 0.000 2.408 129 L HA 0.605 4.945 4.340 0.000 0.000 0.268 129 L C -0.516 176.397 176.870 0.071 0.000 0.986 129 L CA -0.661 54.231 54.840 0.087 0.000 0.820 129 L CB 2.183 44.307 42.059 0.109 0.000 1.303 129 L HN 0.639 nan 8.230 nan 0.000 0.411 130 S N 1.176 116.907 115.700 0.051 0.000 2.595 130 S HA 0.984 5.454 4.470 0.000 0.000 0.281 130 S C -0.935 173.685 174.600 0.033 0.000 1.117 130 S CA -0.709 57.514 58.200 0.040 0.000 0.873 130 S CB 2.367 65.582 63.200 0.025 0.000 1.108 130 S HN 0.832 nan 8.310 nan 0.000 0.477 131 A N 1.037 123.874 122.820 0.030 0.000 2.475 131 A HA 0.859 5.179 4.320 0.000 0.000 0.301 131 A C -1.150 176.447 177.584 0.022 0.000 1.059 131 A CA -0.802 51.248 52.037 0.023 0.000 0.710 131 A CB 0.982 19.991 19.000 0.015 0.000 1.288 131 A HN 0.857 nan 8.150 nan 0.000 0.408 132 I N 1.036 121.614 120.570 0.013 0.000 2.569 132 I HA 0.623 4.793 4.170 0.000 0.000 0.296 132 I C 0.249 176.375 176.117 0.014 0.000 1.028 132 I CA -0.588 60.718 61.300 0.010 0.000 1.082 132 I CB 2.224 40.213 38.000 -0.020 0.000 1.264 132 I HN 0.772 nan 8.210 nan 0.000 0.429 133 A N 5.637 128.487 122.820 0.051 0.000 2.331 133 A HA 0.601 4.921 4.320 0.000 0.000 0.320 133 A C -0.828 176.770 177.584 0.024 0.000 1.138 133 A CA -0.544 51.558 52.037 0.108 0.000 0.790 133 A CB 0.909 20.080 19.000 0.286 0.000 1.206 133 A HN 0.711 nan 8.150 nan 0.000 0.470 134 Q N 2.307 122.089 119.800 -0.031 0.000 2.465 134 Q HA 0.300 4.640 4.340 0.000 0.000 0.237 134 Q C -0.670 175.364 176.000 0.057 0.000 1.051 134 Q CA -0.101 55.643 55.803 -0.099 0.000 0.874 134 Q CB 1.101 29.663 28.738 -0.294 0.000 1.207 134 Q HN 0.673 nan 8.270 nan 0.000 0.508 135 K N 0.617 121.055 120.400 0.064 0.000 2.211 135 K HA 0.678 4.998 4.320 0.000 0.000 0.237 135 K C -0.100 176.499 176.600 -0.001 0.000 1.002 135 K CA -0.685 55.564 56.287 -0.063 0.000 0.885 135 K CB 1.525 33.872 32.500 -0.256 0.000 1.136 135 K HN 0.544 nan 8.250 nan 0.000 0.448 136 S N -1.411 114.254 115.700 -0.058 0.000 2.705 136 S HA 0.294 4.764 4.470 0.000 0.000 0.280 136 S C -0.551 174.015 174.600 -0.056 0.000 1.174 136 S CA -1.028 57.158 58.200 -0.022 0.000 0.823 136 S CB 1.050 64.259 63.200 0.016 0.000 1.162 136 S HN 0.334 nan 8.310 nan 0.000 0.487 137 V N 1.575 121.470 119.914 -0.032 0.000 2.843 137 V HA 0.370 4.490 4.120 0.000 0.000 0.305 137 V C 1.291 177.358 176.094 -0.045 0.000 1.120 137 V CA 1.103 63.381 62.300 -0.036 0.000 1.254 137 V CB 0.050 31.862 31.823 -0.018 0.000 0.901 137 V HN 1.233 nan 8.190 nan 0.000 0.503 138 G N 4.667 113.437 108.800 -0.049 0.000 2.432 138 G HA2 0.475 4.435 3.960 0.000 0.000 0.239 138 G HA3 0.475 4.435 3.960 0.000 0.000 0.239 138 G C 0.000 174.885 174.900 -0.025 0.000 1.291 138 G CA 0.525 45.596 45.100 -0.048 0.000 0.863 138 G HN 1.354 nan 8.290 nan 0.000 0.560 139 T N -1.554 112.986 114.554 -0.022 0.000 2.843 139 T HA 0.720 5.070 4.350 0.000 0.000 0.302 139 T C 0.069 174.768 174.700 -0.002 0.000 1.232 139 T CA -0.117 61.981 62.100 -0.003 0.000 1.009 139 T CB 1.456 70.328 68.868 0.007 0.000 1.254 139 T HN 1.379 nan 8.240 nan 0.000 0.504 140 A N 1.500 124.330 122.820 0.017 0.000 2.386 140 A HA 0.594 4.914 4.320 0.000 0.000 0.246 140 A C -1.277 176.319 177.584 0.020 0.000 1.089 140 A CA -1.259 50.795 52.037 0.028 0.000 0.790 140 A CB -0.692 18.343 19.000 0.058 0.000 1.042 140 A HN 0.699 nan 8.150 nan 0.000 0.497 141 P HA -0.177 nan 4.420 nan 0.000 0.215 141 P C 1.197 178.535 177.300 0.063 0.000 1.157 141 P CA 1.809 64.883 63.100 -0.044 0.000 0.874 141 P CB -0.047 31.573 31.700 -0.133 0.000 0.790 142 S N -2.528 113.244 115.700 0.120 0.000 3.416 142 S HA -0.250 4.220 4.470 0.000 0.000 0.627 142 S C -0.488 174.155 174.600 0.072 0.000 2.746 142 S CA 0.675 58.931 58.200 0.093 0.000 3.896 142 S CB -1.783 61.480 63.200 0.104 0.000 0.264 142 S HN 0.101 nan 8.310 nan 0.000 1.229 143 W N 1.927 123.200 121.300 -0.044 0.000 2.489 143 W HA 0.488 5.148 4.660 0.000 0.000 0.327 143 W C -0.011 176.498 176.519 -0.016 0.000 1.436 143 W CA 0.020 57.299 57.345 -0.110 0.000 1.315 143 W CB 0.118 29.372 29.460 -0.343 0.000 1.373 143 W HN 0.481 nan 8.180 nan 0.000 0.557 144 L N 3.048 124.456 121.223 0.308 0.000 2.376 144 L HA 0.470 4.810 4.340 0.000 0.000 0.258 144 L C 0.150 177.348 176.870 0.547 0.000 1.013 144 L CA -1.028 54.066 54.840 0.423 0.000 0.822 144 L CB 2.054 44.295 42.059 0.304 0.000 1.388 144 L HN 0.045 nan 8.230 nan 0.000 0.413 145 T N 2.652 117.549 114.554 0.572 0.000 2.771 145 T HA 0.553 4.903 4.350 0.000 0.000 0.291 145 T C 0.019 174.967 174.700 0.414 0.000 0.954 145 T CA -0.082 62.313 62.100 0.491 0.000 1.045 145 T CB 0.215 69.305 68.868 0.371 0.000 0.917 145 T HN 0.350 nan 8.240 nan 0.000 0.484 146 M N 3.409 123.266 119.600 0.427 0.000 2.065 146 M HA 0.331 4.811 4.480 0.000 0.000 0.332 146 M C 0.211 176.721 176.300 0.351 0.000 0.988 146 M CA -0.424 55.106 55.300 0.383 0.000 0.944 146 M CB 1.060 33.930 32.600 0.450 0.000 1.357 146 M HN 0.298 nan 8.290 nan 0.000 0.388 147 R N 2.754 123.367 120.500 0.188 0.000 2.296 147 R HA 0.295 4.635 4.340 0.000 0.000 0.323 147 R C -0.708 175.605 176.300 0.021 0.000 1.067 147 R CA -0.047 56.091 56.100 0.063 0.000 0.946 147 R CB 0.526 30.713 30.300 -0.188 0.000 0.991 147 R HN 0.495 nan 8.270 nan 0.000 0.448 148 R N 2.746 123.315 120.500 0.115 0.000 2.711 148 R HA 0.329 4.669 4.340 0.000 0.000 0.284 148 R C -0.611 175.523 176.300 -0.278 0.000 0.968 148 R CA -1.210 54.860 56.100 -0.051 0.000 0.924 148 R CB 1.284 31.700 30.300 0.194 0.000 1.162 148 R HN 0.556 nan 8.270 nan 0.000 0.465 149 N N 1.265 119.642 118.700 -0.538 0.000 2.399 149 N HA 0.505 5.245 4.740 0.000 0.000 0.295 149 N C -1.446 173.582 175.510 -0.803 0.000 1.048 149 N CA -0.155 52.603 53.050 -0.486 0.000 0.886 149 N CB 0.698 39.050 38.487 -0.225 0.000 1.185 149 N HN 0.259 nan 8.380 nan 0.000 0.487 150 F N 1.849 121.722 119.950 -0.129 0.000 2.591 150 F HA 0.488 5.015 4.527 0.000 0.000 0.309 150 F C -0.842 174.811 175.800 -0.246 0.000 1.098 150 F CA -0.677 57.299 58.000 -0.039 0.000 0.937 150 F CB 1.269 40.289 39.000 0.034 0.000 1.250 150 F HN 0.226 nan 8.300 nan 0.000 0.447 151 F N 2.048 122.131 119.950 0.222 0.000 2.449 151 F HA 0.682 5.209 4.527 0.000 0.000 0.342 151 F C -0.239 175.635 175.800 0.123 0.000 1.127 151 F CA -0.715 57.367 58.000 0.137 0.000 0.975 151 F CB 2.040 41.092 39.000 0.087 0.000 1.146 151 F HN 0.261 nan 8.300 nan 0.000 0.444 152 K N 1.401 121.937 120.400 0.226 0.000 2.477 152 K HA 0.422 4.742 4.320 0.000 0.000 0.255 152 K C -1.258 175.415 176.600 0.121 0.000 0.952 152 K CA -1.136 55.243 56.287 0.152 0.000 0.826 152 K CB 2.099 34.661 32.500 0.103 0.000 1.331 152 K HN 0.418 nan 8.250 nan 0.000 0.437 153 Q N 2.175 122.030 119.800 0.093 0.000 2.286 153 Q HA 0.379 4.719 4.340 0.000 0.000 0.257 153 Q C -1.306 174.724 176.000 0.051 0.000 0.941 153 Q CA 0.002 55.848 55.803 0.071 0.000 0.912 153 Q CB 0.632 29.405 28.738 0.058 0.000 1.192 153 Q HN 0.465 nan 8.270 nan 0.000 0.410 154 L N 4.053 125.303 121.223 0.045 0.000 2.325 154 L HA 0.527 4.867 4.340 0.000 0.000 0.278 154 L C -0.316 176.568 176.870 0.023 0.000 1.023 154 L CA -0.796 54.061 54.840 0.029 0.000 0.811 154 L CB 1.914 43.989 42.059 0.025 0.000 1.249 154 L HN 0.794 nan 8.230 nan 0.000 0.431 155 N N 0.604 119.313 118.700 0.015 0.000 2.518 155 N HA 0.247 4.987 4.740 0.000 0.000 0.284 155 N C -0.742 174.773 175.510 0.009 0.000 1.230 155 N CA -0.790 52.268 53.050 0.013 0.000 0.941 155 N CB 0.725 39.218 38.487 0.010 0.000 1.219 155 N HN 0.436 nan 8.380 nan 0.000 0.560 156 N N 0.009 118.714 118.700 0.009 0.000 2.469 156 N HA 0.491 5.231 4.740 0.000 0.000 0.239 156 N C -0.019 175.494 175.510 0.004 0.000 1.053 156 N CA 0.381 53.435 53.050 0.007 0.000 0.937 156 N CB 0.010 38.502 38.487 0.008 0.000 1.163 156 N HN 0.762 nan 8.380 nan 0.000 0.509 157 G N 1.591 110.391 108.800 -0.000 0.000 2.174 157 G HA2 -0.028 3.932 3.960 0.000 0.000 0.070 157 G HA3 -0.028 3.932 3.960 0.000 0.000 0.070 157 G C -1.300 173.595 174.900 -0.007 0.000 1.120 157 G CA -0.405 44.693 45.100 -0.002 0.000 1.194 157 G HN 0.487 nan 8.290 nan 0.000 0.435 158 T N 1.628 116.178 114.554 -0.007 0.000 2.812 158 T HA 0.693 5.043 4.350 0.000 0.000 0.282 158 T C -0.590 174.105 174.700 -0.009 0.000 0.990 158 T CA 0.030 62.123 62.100 -0.012 0.000 0.960 158 T CB 1.624 70.484 68.868 -0.012 0.000 0.948 158 T HN 0.672 nan 8.240 nan 0.000 0.438 159 T N 3.264 117.811 114.554 -0.011 0.000 2.856 159 T HA 0.517 4.867 4.350 0.000 0.000 0.283 159 T C -0.532 174.164 174.700 -0.007 0.000 1.008 159 T CA -0.941 61.157 62.100 -0.005 0.000 0.997 159 T CB 1.723 70.592 68.868 0.001 0.000 0.992 159 T HN 0.495 nan 8.240 nan 0.000 0.454 160 E N 1.756 121.955 120.200 -0.002 0.000 2.199 160 E HA 0.477 4.827 4.350 0.000 0.000 0.265 160 E C -0.958 175.643 176.600 0.002 0.000 0.882 160 E CA -0.616 55.782 56.400 -0.003 0.000 0.759 160 E CB 2.125 31.821 29.700 -0.008 0.000 1.148 160 E HN 0.479 nan 8.360 nan 0.000 0.412 161 I N 2.316 122.889 120.570 0.005 0.000 2.405 161 I HA 0.294 4.464 4.170 0.000 0.000 0.280 161 I C 0.366 176.482 176.117 -0.002 0.000 1.027 161 I CA -0.056 61.246 61.300 0.004 0.000 1.161 161 I CB 1.450 39.456 38.000 0.009 0.000 1.300 161 I HN 0.609 nan 8.210 nan 0.000 0.463 162 A N 3.617 126.430 122.820 -0.013 0.000 2.545 162 A HA 0.149 4.469 4.320 0.000 0.000 0.263 162 A C 0.794 178.362 177.584 -0.027 0.000 1.202 162 A CA -0.166 51.859 52.037 -0.020 0.000 0.959 162 A CB -0.072 18.913 19.000 -0.024 0.000 1.124 162 A HN 0.691 nan 8.150 nan 0.000 0.543 163 D N 0.192 120.571 120.400 -0.035 0.000 2.460 163 D HA 0.167 4.807 4.640 0.000 0.000 0.229 163 D C 0.053 176.297 176.300 -0.093 0.000 1.170 163 D CA -0.225 53.750 54.000 -0.041 0.000 0.827 163 D CB -0.397 40.393 40.800 -0.017 0.000 0.973 163 D HN 0.339 nan 8.370 nan 0.000 0.496 164 L N 0.946 122.095 121.223 -0.123 0.000 2.367 164 L HA 0.261 4.601 4.340 0.000 0.000 0.275 164 L C -1.869 174.936 176.870 -0.108 0.000 1.129 164 L CA -1.702 53.001 54.840 -0.228 0.000 0.839 164 L CB 0.408 42.360 42.059 -0.178 0.000 1.133 164 L HN -0.234 nan 8.230 nan 0.000 0.453 165 P HA 0.023 nan 4.420 nan 0.000 0.264 165 P C -0.668 176.586 177.300 -0.076 0.000 1.183 165 P CA 0.259 63.336 63.100 -0.038 0.000 0.763 165 P CB 0.344 32.087 31.700 0.071 0.000 0.807 166 R N 3.289 123.707 120.500 -0.138 0.000 2.835 166 R HA 0.228 4.568 4.340 0.000 0.000 0.290 166 R C -2.195 173.971 176.300 -0.223 0.000 1.410 166 R CA -1.480 54.548 56.100 -0.120 0.000 1.590 166 R CB 0.547 30.820 30.300 -0.046 0.000 1.288 166 R HN 0.446 nan 8.270 nan 0.000 0.637 167 P HA -0.046 nan 4.420 nan 0.000 0.260 167 P C 0.302 177.508 177.300 -0.156 0.000 1.185 167 P CA 0.169 62.940 63.100 -0.548 0.000 0.763 167 P CB 0.761 31.605 31.700 -1.426 0.000 0.776 168 V N 3.457 123.347 119.914 -0.041 0.000 2.599 168 V HA 0.256 4.376 4.120 0.000 0.000 0.300 168 V C 1.827 178.002 176.094 0.136 0.000 1.034 168 V CA 1.655 63.980 62.300 0.043 0.000 1.115 168 V CB -0.158 31.673 31.823 0.015 0.000 0.934 168 V HN 1.049 nan 8.190 nan 0.000 0.485 169 G N 3.650 112.500 108.800 0.084 0.000 2.253 169 G HA2 -0.282 3.678 3.960 0.000 0.000 0.251 169 G HA3 -0.282 3.678 3.960 0.000 0.000 0.251 169 G C 0.046 174.928 174.900 -0.031 0.000 0.998 169 G CA 0.186 45.296 45.100 0.016 0.000 0.621 169 G HN 0.610 nan 8.290 nan 0.000 0.524 170 Y N 0.742 120.998 120.300 -0.074 0.000 2.289 170 Y HA 0.711 5.261 4.550 0.000 0.000 0.332 170 Y C 1.511 177.448 175.900 0.062 0.000 1.324 170 Y CA -0.339 57.735 58.100 -0.045 0.000 1.478 170 Y CB 0.613 39.008 38.460 -0.107 0.000 1.378 170 Y HN 0.138 nan 8.280 nan 0.000 0.558 171 R N 0.593 121.282 120.500 0.316 0.000 2.912 171 R HA 0.641 4.981 4.340 0.000 0.000 0.262 171 R C -1.671 174.759 176.300 0.216 0.000 1.057 171 R CA -1.077 55.161 56.100 0.229 0.000 0.981 171 R CB 1.971 32.425 30.300 0.255 0.000 1.201 171 R HN 0.539 nan 8.270 nan 0.000 0.484 172 I N 1.334 121.927 120.570 0.038 0.000 2.411 172 I HA 0.221 4.391 4.170 0.000 0.000 0.284 172 I C 0.707 176.843 176.117 0.032 0.000 1.012 172 I CA -0.251 61.017 61.300 -0.053 0.000 1.119 172 I CB 1.946 39.821 38.000 -0.209 0.000 1.261 172 I HN 0.814 nan 8.210 nan 0.000 0.448 173 A N 5.191 128.074 122.820 0.104 0.000 1.898 173 A HA 0.571 4.891 4.320 0.000 0.000 0.214 173 A C 1.009 178.682 177.584 0.147 0.000 1.183 173 A CA 1.264 53.381 52.037 0.134 0.000 0.622 173 A CB 0.117 19.185 19.000 0.115 0.000 0.824 173 A HN 0.778 nan 8.150 nan 0.000 0.444 174 A N -1.788 121.064 122.820 0.053 0.000 2.601 174 A HA 0.668 4.988 4.320 0.000 0.000 0.291 174 A C -1.497 175.910 177.584 -0.294 0.000 1.075 174 A CA -0.463 51.455 52.037 -0.199 0.000 0.671 174 A CB 0.526 19.331 19.000 -0.325 0.000 1.277 174 A HN 0.297 nan 8.150 nan 0.000 0.417 175 I N 1.775 122.040 120.570 -0.509 0.000 2.499 175 I HA 0.380 4.550 4.170 0.000 0.000 0.288 175 I C -1.095 174.731 176.117 -0.485 0.000 1.048 175 I CA -0.417 60.670 61.300 -0.355 0.000 1.062 175 I CB 2.051 39.951 38.000 -0.167 0.000 1.238 175 I HN 0.625 nan 8.210 nan 0.000 0.426 176 H N 7.142 126.189 119.070 -0.037 0.000 2.638 176 H HA 0.462 5.018 4.556 0.000 0.000 0.317 176 H C -0.650 174.679 175.328 0.003 0.000 1.006 176 H CA -0.567 55.465 56.048 -0.027 0.000 1.222 176 H CB 1.926 31.660 29.762 -0.047 0.000 1.419 176 H HN 0.397 nan 8.280 nan 0.000 0.489 177 I N 3.926 124.572 120.570 0.127 0.000 2.291 177 I HA 0.067 4.237 4.170 0.000 0.000 0.292 177 I C 0.464 176.635 176.117 0.090 0.000 1.064 177 I CA -0.210 61.145 61.300 0.093 0.000 1.269 177 I CB 0.451 38.498 38.000 0.079 0.000 1.418 177 I HN 0.200 nan 8.210 nan 0.000 0.485 178 K N 6.908 127.339 120.400 0.050 0.000 2.206 178 K HA 0.689 5.009 4.320 0.000 0.000 0.268 178 K C -0.498 176.128 176.600 0.043 0.000 1.111 178 K CA -0.211 56.099 56.287 0.039 0.000 0.955 178 K CB 1.003 33.509 32.500 0.009 0.000 1.406 178 K HN 0.692 nan 8.250 nan 0.000 0.427 179 A N 0.978 123.830 122.820 0.053 0.000 2.594 179 A HA 0.617 4.937 4.320 0.000 0.000 0.295 179 A C -0.010 177.604 177.584 0.050 0.000 1.071 179 A CA -0.551 51.516 52.037 0.050 0.000 0.685 179 A CB 1.466 20.493 19.000 0.044 0.000 1.285 179 A HN 0.531 nan 8.150 nan 0.000 0.405 180 A N 0.238 123.084 122.820 0.043 0.000 2.195 180 A HA 0.460 4.780 4.320 0.000 0.000 0.210 180 A C 1.295 178.902 177.584 0.038 0.000 1.165 180 A CA 1.330 53.390 52.037 0.039 0.000 0.806 180 A CB -0.094 18.926 19.000 0.033 0.000 0.847 180 A HN 1.838 nan 8.150 nan 0.000 0.482 181 G N -0.224 108.597 108.800 0.035 0.000 4.044 181 G HA2 0.444 4.404 3.960 0.000 0.000 0.297 181 G HA3 0.444 4.404 3.960 0.000 0.000 0.297 181 G C -0.349 174.566 174.900 0.025 0.000 1.101 181 G CA -0.013 45.105 45.100 0.029 0.000 0.884 181 G HN 0.098 nan 8.290 nan 0.000 0.538 182 V N 1.183 121.118 119.914 0.035 0.000 2.408 182 V HA 0.183 4.303 4.120 0.000 0.000 0.267 182 V C 0.405 176.522 176.094 0.039 0.000 1.047 182 V CA -0.247 62.060 62.300 0.012 0.000 0.937 182 V CB 1.416 33.238 31.823 -0.002 0.000 0.999 182 V HN 0.235 nan 8.190 nan 0.000 0.472 183 D N 3.212 123.616 120.400 0.006 0.000 2.269 183 D HA 0.298 4.938 4.640 0.000 0.000 0.220 183 D C 0.655 176.983 176.300 0.047 0.000 0.962 183 D CA 1.212 55.233 54.000 0.035 0.000 0.884 183 D CB 0.728 41.539 40.800 0.017 0.000 1.023 183 D HN 0.655 nan 8.370 nan 0.000 0.484 184 A N -0.085 122.704 122.820 -0.052 0.000 2.587 184 A HA 0.626 4.946 4.320 0.000 0.000 0.293 184 A C -1.295 176.114 177.584 -0.292 0.000 1.087 184 A CA -0.499 51.489 52.037 -0.081 0.000 0.692 184 A CB 1.822 20.824 19.000 0.003 0.000 1.291 184 A HN -0.088 nan 8.150 nan 0.000 0.407 185 V N 0.402 120.104 119.914 -0.353 0.000 3.049 185 V HA 0.687 4.807 4.120 0.000 0.000 0.309 185 V C -0.556 175.508 176.094 -0.050 0.000 1.148 185 V CA -0.534 61.563 62.300 -0.338 0.000 0.990 185 V CB 2.043 33.419 31.823 -0.745 0.000 1.039 185 V HN 1.002 nan 8.190 nan 0.000 0.430 186 E N 1.937 122.147 120.200 0.016 0.000 2.272 186 E HA 0.579 4.929 4.350 0.000 0.000 0.269 186 E C -2.251 174.466 176.600 0.194 0.000 0.877 186 E CA -0.545 55.918 56.400 0.104 0.000 0.755 186 E CB 2.272 32.002 29.700 0.051 0.000 1.192 186 E HN 0.521 nan 8.360 nan 0.000 0.422 187 F N 4.184 124.200 119.950 0.111 0.000 2.507 187 F HA 0.375 4.902 4.527 0.000 0.000 0.325 187 F C -1.092 174.824 175.800 0.193 0.000 1.116 187 F CA -0.248 57.849 58.000 0.161 0.000 0.930 187 F CB 1.333 40.485 39.000 0.253 0.000 1.146 187 F HN 0.488 nan 8.300 nan 0.000 0.447 188 Q N 5.775 125.202 119.800 -0.621 0.000 2.416 188 Q HA 0.715 5.055 4.340 0.000 0.000 0.281 188 Q C -1.994 173.704 176.000 -0.502 0.000 1.067 188 Q CA -1.047 54.526 55.803 -0.385 0.000 0.809 188 Q CB 3.006 31.641 28.738 -0.172 0.000 1.418 188 Q HN 0.717 nan 8.270 nan 0.000 0.411 189 I N 1.818 122.307 120.570 -0.135 0.000 2.468 189 I HA 0.254 4.424 4.170 0.000 0.000 0.284 189 I C -1.062 175.069 176.117 0.024 0.000 1.038 189 I CA -0.647 60.618 61.300 -0.057 0.000 1.083 189 I CB 1.788 39.827 38.000 0.065 0.000 1.223 189 I HN 0.737 nan 8.210 nan 0.000 0.443 190 D N 5.332 125.718 120.400 -0.023 0.000 2.746 190 D HA -0.175 4.465 4.640 0.000 0.000 0.236 190 D C 1.127 177.410 176.300 -0.029 0.000 1.129 190 D CA 1.688 55.681 54.000 -0.011 0.000 0.691 190 D CB -0.901 39.912 40.800 0.023 0.000 1.077 190 D HN 1.138 nan 8.370 nan 0.000 0.432 191 G N -1.501 107.267 108.800 -0.055 0.000 2.347 191 G HA2 -0.359 3.601 3.960 0.000 0.000 0.247 191 G HA3 -0.359 3.601 3.960 0.000 0.000 0.247 191 G C 0.625 175.465 174.900 -0.100 0.000 1.037 191 G CA 0.602 45.661 45.100 -0.068 0.000 0.622 191 G HN 0.568 nan 8.290 nan 0.000 0.521 192 T N 2.020 116.503 114.554 -0.118 0.000 2.817 192 T HA 0.374 4.724 4.350 0.000 0.000 0.295 192 T C 0.487 175.012 174.700 -0.292 0.000 0.958 192 T CA 0.427 62.373 62.100 -0.256 0.000 1.157 192 T CB 1.101 69.761 68.868 -0.346 0.000 0.898 192 T HN 0.342 nan 8.240 nan 0.000 0.536 193 K N 3.291 123.524 120.400 -0.278 0.000 2.183 193 K HA 0.114 4.434 4.320 0.000 0.000 0.272 193 K C 0.138 176.655 176.600 -0.137 0.000 1.113 193 K CA -0.349 55.852 56.287 -0.144 0.000 0.949 193 K CB 0.149 32.601 32.500 -0.079 0.000 1.365 193 K HN 0.715 nan 8.250 nan 0.000 0.420 194 W N 2.138 123.505 121.300 0.112 0.000 2.467 194 W HA -0.018 4.642 4.660 0.000 0.000 0.275 194 W C 0.530 177.188 176.519 0.232 0.000 1.239 194 W CA 0.032 57.497 57.345 0.201 0.000 1.266 194 W CB 0.448 30.101 29.460 0.321 0.000 1.112 194 W HN 0.165 nan 8.180 nan 0.000 0.576 195 R N 1.181 121.946 120.500 0.441 0.000 2.468 195 R HA 0.126 4.466 4.340 0.000 0.000 0.302 195 R C -0.904 175.522 176.300 0.210 0.000 1.041 195 R CA -0.537 55.757 56.100 0.323 0.000 0.899 195 R CB 0.951 31.472 30.300 0.370 0.000 1.167 195 R HN -0.162 nan 8.270 nan 0.000 0.483 196 D N 1.173 121.657 120.400 0.141 0.000 2.346 196 D HA -0.059 4.581 4.640 0.000 0.000 0.236 196 D C 0.075 176.434 176.300 0.098 0.000 1.259 196 D CA -0.205 53.850 54.000 0.091 0.000 0.898 196 D CB 0.924 41.764 40.800 0.067 0.000 1.178 196 D HN 0.178 nan 8.370 nan 0.000 0.457 197 L N 2.682 123.944 121.223 0.065 0.000 2.652 197 L HA 0.088 4.428 4.340 0.000 0.000 0.284 197 L C -0.514 176.402 176.870 0.075 0.000 1.204 197 L CA 0.451 55.323 54.840 0.054 0.000 1.105 197 L CB -0.851 41.224 42.059 0.027 0.000 1.393 197 L HN 0.190 nan 8.230 nan 0.000 0.452 198 L N 4.295 125.590 121.223 0.122 0.000 2.290 198 L HA 0.257 4.597 4.340 0.000 0.000 0.284 198 L C 0.770 177.753 176.870 0.189 0.000 1.078 198 L CA -0.508 54.424 54.840 0.153 0.000 0.815 198 L CB 0.785 42.957 42.059 0.189 0.000 1.162 198 L HN 0.480 nan 8.230 nan 0.000 0.435 199 K N 2.108 122.590 120.400 0.137 0.000 2.355 199 K HA -0.034 4.286 4.320 0.000 0.000 0.270 199 K C 1.041 177.761 176.600 0.199 0.000 1.003 199 K CA 0.086 56.457 56.287 0.139 0.000 0.957 199 K CB 0.988 33.536 32.500 0.080 0.000 0.939 199 K HN 0.420 nan 8.250 nan 0.000 0.482 200 K N 2.550 123.098 120.400 0.247 0.000 2.059 200 K HA -0.273 4.047 4.320 0.000 0.000 0.212 200 K C 1.684 178.322 176.600 0.064 0.000 1.050 200 K CA 1.995 58.412 56.287 0.217 0.000 0.927 200 K CB -0.174 32.450 32.500 0.206 0.000 0.714 200 K HN 0.687 nan 8.250 nan 0.000 0.447 201 A N 1.242 124.101 122.820 0.065 0.000 1.940 201 A HA -0.206 4.114 4.320 0.000 0.000 0.219 201 A C 1.709 179.329 177.584 0.059 0.000 1.176 201 A CA 2.064 54.127 52.037 0.044 0.000 0.631 201 A CB -0.526 18.490 19.000 0.028 0.000 0.814 201 A HN 0.474 nan 8.150 nan 0.000 0.446 202 D N -0.796 119.642 120.400 0.063 0.000 2.137 202 D HA -0.110 4.530 4.640 0.000 0.000 0.202 202 D C 1.824 178.188 176.300 0.106 0.000 0.970 202 D CA 1.418 55.470 54.000 0.086 0.000 0.837 202 D CB -0.430 40.413 40.800 0.071 0.000 0.981 202 D HN 0.565 nan 8.370 nan 0.000 0.475 203 N N 0.853 119.574 118.700 0.035 0.000 2.142 203 N HA -0.146 4.594 4.740 0.000 0.000 0.186 203 N C 1.083 176.526 175.510 -0.112 0.000 1.023 203 N CA 1.311 54.314 53.050 -0.077 0.000 0.852 203 N CB 0.107 38.413 38.487 -0.302 0.000 0.998 203 N HN -0.116 nan 8.380 nan 0.000 0.424 204 D N -1.105 119.235 120.400 -0.101 0.000 2.219 204 D HA -0.148 4.492 4.640 0.000 0.000 0.205 204 D C 1.360 177.664 176.300 0.007 0.000 0.970 204 D CA 0.618 54.572 54.000 -0.077 0.000 0.851 204 D CB -0.331 40.435 40.800 -0.056 0.000 0.943 204 D HN 0.447 nan 8.370 nan 0.000 0.488 205 Y N 1.059 121.331 120.300 -0.047 0.000 2.220 205 Y HA -0.071 4.479 4.550 0.000 0.000 0.291 205 Y C 1.985 177.881 175.900 -0.005 0.000 1.129 205 Y CA 1.142 59.227 58.100 -0.025 0.000 1.161 205 Y CB -0.240 38.211 38.460 -0.015 0.000 0.997 205 Y HN -0.102 nan 8.280 nan 0.000 0.522 206 I N -0.338 120.228 120.570 -0.007 0.000 2.315 206 I HA -0.312 3.858 4.170 0.000 0.000 0.248 206 I C 2.304 178.441 176.117 0.033 0.000 1.117 206 I CA 1.117 62.413 61.300 -0.006 0.000 1.404 206 I CB -0.458 37.605 38.000 0.106 0.000 1.071 206 I HN 0.248 nan 8.210 nan 0.000 0.419 207 L N 0.458 121.661 121.223 -0.033 0.000 1.989 207 L HA -0.238 4.102 4.340 0.000 0.000 0.211 207 L C 2.566 179.414 176.870 -0.037 0.000 1.071 207 L CA 1.704 56.520 54.840 -0.040 0.000 0.749 207 L CB -0.620 41.374 42.059 -0.108 0.000 0.890 207 L HN 0.245 nan 8.230 nan 0.000 0.431 208 E N -0.530 119.607 120.200 -0.104 0.000 2.153 208 E HA -0.293 4.057 4.350 0.000 0.000 0.194 208 E C 2.117 178.600 176.600 -0.195 0.000 0.988 208 E CA 0.824 57.147 56.400 -0.129 0.000 0.811 208 E CB -0.108 29.517 29.700 -0.126 0.000 0.746 208 E HN 0.471 nan 8.360 nan 0.000 0.466 209 Q N -0.228 119.385 119.800 -0.312 0.000 2.291 209 Q HA -0.157 4.183 4.340 0.000 0.000 0.206 209 Q C 0.410 176.107 176.000 -0.505 0.000 0.976 209 Q CA 1.067 56.588 55.803 -0.471 0.000 0.875 209 Q CB 0.176 28.547 28.738 -0.612 0.000 0.927 209 Q HN 0.401 nan 8.270 nan 0.000 0.450 210 Y N -1.506 118.707 120.300 -0.145 0.000 2.681 210 Y HA 0.302 4.852 4.550 0.000 0.000 0.267 210 Y C 1.073 176.929 175.900 -0.074 0.000 1.166 210 Y CA 0.210 58.254 58.100 -0.093 0.000 1.209 210 Y CB 1.042 39.455 38.460 -0.078 0.000 1.161 210 Y HN 0.170 nan 8.280 nan 0.000 0.534 211 G N 0.195 108.987 108.800 -0.013 0.000 2.148 211 G HA2 -0.249 3.711 3.960 0.000 0.000 0.254 211 G HA3 -0.249 3.711 3.960 0.000 0.000 0.254 211 G C 0.147 175.040 174.900 -0.013 0.000 0.981 211 G CA -0.206 44.884 45.100 -0.017 0.000 0.670 211 G HN 0.105 nan 8.290 nan 0.000 0.528 212 K N 0.147 120.535 120.400 -0.021 0.000 2.098 212 K HA 0.776 5.096 4.320 0.000 0.000 0.258 212 K C 0.298 176.853 176.600 -0.077 0.000 0.973 212 K CA 0.079 56.330 56.287 -0.061 0.000 0.898 212 K CB 1.777 34.227 32.500 -0.084 0.000 1.057 212 K HN 0.682 nan 8.250 nan 0.000 0.447 213 A N 1.666 124.429 122.820 -0.095 0.000 2.292 213 A HA 0.422 4.742 4.320 0.000 0.000 0.319 213 A C -0.275 177.254 177.584 -0.092 0.000 1.206 213 A CA -0.770 51.217 52.037 -0.082 0.000 0.835 213 A CB 0.636 19.591 19.000 -0.075 0.000 1.164 213 A HN 0.374 nan 8.150 nan 0.000 0.505 214 V N 4.068 123.936 119.914 -0.075 0.000 2.508 214 V HA 0.123 4.243 4.120 0.000 0.000 0.281 214 V C 0.325 176.381 176.094 -0.064 0.000 1.041 214 V CA 0.157 62.412 62.300 -0.075 0.000 1.016 214 V CB 0.389 32.174 31.823 -0.064 0.000 0.984 214 V HN 0.700 nan 8.190 nan 0.000 0.478 215 L N 4.078 125.262 121.223 -0.066 0.000 2.350 215 L HA 0.406 4.746 4.340 0.000 0.000 0.275 215 L C 0.180 177.031 176.870 -0.032 0.000 1.099 215 L CA -0.778 54.028 54.840 -0.056 0.000 0.808 215 L CB 0.714 42.729 42.059 -0.073 0.000 1.149 215 L HN 0.541 nan 8.230 nan 0.000 0.442 216 D N 2.851 123.237 120.400 -0.024 0.000 2.455 216 D HA -0.022 4.618 4.640 0.000 0.000 0.241 216 D C 0.444 176.747 176.300 0.004 0.000 1.138 216 D CA 0.395 54.390 54.000 -0.008 0.000 0.877 216 D CB 0.217 41.012 40.800 -0.007 0.000 1.187 216 D HN 0.447 nan 8.370 nan 0.000 0.451 217 N N 0.681 119.392 118.700 0.018 0.000 2.727 217 N HA -0.176 4.564 4.740 0.000 0.000 0.249 217 N C -0.822 174.714 175.510 0.044 0.000 1.048 217 N CA 0.933 54.003 53.050 0.034 0.000 0.714 217 N CB -1.290 37.215 38.487 0.029 0.000 0.959 217 N HN 0.351 nan 8.380 nan 0.000 0.544 218 T N 0.158 114.742 114.554 0.049 0.000 2.952 218 T HA 0.326 4.676 4.350 0.000 0.000 0.305 218 T C -0.969 173.789 174.700 0.097 0.000 1.064 218 T CA -0.508 61.633 62.100 0.069 0.000 1.008 218 T CB 1.914 70.803 68.868 0.035 0.000 1.078 218 T HN 0.185 nan 8.240 nan 0.000 0.459 219 Y N 2.291 122.596 120.300 0.007 0.000 2.478 219 Y HA 0.445 4.995 4.550 0.000 0.000 0.329 219 Y C -0.055 175.820 175.900 -0.042 0.000 0.967 219 Y CA -0.397 57.695 58.100 -0.014 0.000 1.255 219 Y CB 0.770 39.222 38.460 -0.013 0.000 1.103 219 Y HN 0.583 nan 8.280 nan 0.000 0.497 220 T N 7.376 121.831 114.554 -0.165 0.000 2.771 220 T HA 0.417 4.767 4.350 0.000 0.000 0.291 220 T C -0.028 174.476 174.700 -0.327 0.000 0.954 220 T CA -0.265 61.725 62.100 -0.182 0.000 1.045 220 T CB 0.398 69.224 68.868 -0.070 0.000 0.917 220 T HN 0.509 nan 8.240 nan 0.000 0.484 221 I N 3.457 123.781 120.570 -0.411 0.000 2.442 221 I HA 0.170 4.340 4.170 0.000 0.000 0.279 221 I C 0.148 175.729 176.117 -0.893 0.000 1.081 221 I CA -0.558 60.389 61.300 -0.588 0.000 1.197 221 I CB 0.549 38.197 38.000 -0.586 0.000 1.394 221 I HN 0.473 nan 8.210 nan 0.000 0.488 222 D N 4.935 124.949 120.400 -0.642 0.000 2.325 222 D HA 0.111 4.751 4.640 0.000 0.000 0.251 222 D C 0.379 176.355 176.300 -0.540 0.000 1.196 222 D CA 0.071 53.765 54.000 -0.510 0.000 0.866 222 D CB 0.786 41.405 40.800 -0.302 0.000 1.101 222 D HN 0.255 nan 8.370 nan 0.000 0.476 223 F N 1.992 121.819 119.950 -0.204 0.000 2.727 223 F HA 0.229 4.756 4.527 0.000 0.000 0.302 223 F C 1.431 177.140 175.800 -0.151 0.000 1.097 223 F CA 0.084 57.970 58.000 -0.191 0.000 1.330 223 F CB 0.153 39.023 39.000 -0.216 0.000 1.084 223 F HN 0.257 nan 8.300 nan 0.000 0.578 224 M N -0.175 119.414 119.600 -0.019 0.000 3.114 224 M HA 0.183 4.663 4.480 0.000 0.000 0.386 224 M C 0.929 177.168 176.300 -0.101 0.000 1.417 224 M CA 0.088 55.366 55.300 -0.037 0.000 0.785 224 M CB 0.501 33.097 32.600 -0.006 0.000 1.413 224 M HN 0.131 nan 8.290 nan 0.000 0.498 225 L N 0.146 121.236 121.223 -0.221 0.000 2.079 225 L HA -0.199 4.141 4.340 0.000 0.000 0.210 225 L C 1.915 178.607 176.870 -0.296 0.000 1.081 225 L CA 1.670 56.282 54.840 -0.381 0.000 0.752 225 L CB -0.216 41.346 42.059 -0.829 0.000 0.896 225 L HN 0.477 nan 8.230 nan 0.000 0.433 226 E N -0.843 119.228 120.200 -0.216 0.000 2.435 226 E HA 0.002 4.352 4.350 0.000 0.000 0.195 226 E C 1.481 178.087 176.600 0.010 0.000 1.029 226 E CA 0.524 56.904 56.400 -0.034 0.000 0.865 226 E CB 0.226 29.923 29.700 -0.005 0.000 0.833 226 E HN 0.566 nan 8.360 nan 0.000 0.510 227 G N 2.287 111.077 108.800 -0.016 0.000 2.175 227 G HA2 -0.245 3.715 3.960 0.000 0.000 0.244 227 G HA3 -0.245 3.715 3.960 0.000 0.000 0.244 227 G C -0.078 174.824 174.900 0.003 0.000 0.982 227 G CA 0.172 45.267 45.100 -0.009 0.000 0.641 227 G HN 0.300 nan 8.290 nan 0.000 0.527 228 D N 0.470 120.879 120.400 0.015 0.000 2.325 228 D HA 0.442 5.082 4.640 0.000 0.000 0.251 228 D C 1.429 177.741 176.300 0.020 0.000 1.196 228 D CA 0.273 54.300 54.000 0.045 0.000 0.866 228 D CB 1.402 42.247 40.800 0.075 0.000 1.101 228 D HN 0.188 nan 8.370 nan 0.000 0.476 229 V N 5.211 125.104 119.914 -0.034 0.000 2.594 229 V HA -0.224 3.896 4.120 0.000 0.000 0.253 229 V C 0.998 176.977 176.094 -0.192 0.000 1.069 229 V CA 1.551 63.767 62.300 -0.140 0.000 1.082 229 V CB -0.719 30.933 31.823 -0.284 0.000 0.680 229 V HN 0.622 nan 8.190 nan 0.000 0.469 230 Y N -0.613 119.658 120.300 -0.048 0.000 2.578 230 Y HA 0.038 4.588 4.550 0.000 0.000 0.297 230 Y C 2.329 178.197 175.900 -0.053 0.000 1.176 230 Y CA 0.581 58.652 58.100 -0.049 0.000 1.315 230 Y CB 0.034 38.468 38.460 -0.044 0.000 1.031 230 Y HN 0.311 nan 8.280 nan 0.000 0.524 231 Q N -0.238 119.602 119.800 0.067 0.000 2.402 231 Q HA 0.059 4.399 4.340 0.000 0.000 0.206 231 Q C 1.021 177.003 176.000 -0.031 0.000 0.919 231 Q CA 0.324 56.137 55.803 0.016 0.000 0.923 231 Q CB -0.149 28.601 28.738 0.020 0.000 1.048 231 Q HN 0.399 nan 8.270 nan 0.000 0.515 232 S N -0.765 114.917 115.700 -0.030 0.000 2.589 232 S HA 0.268 4.738 4.470 0.000 0.000 0.265 232 S C 0.463 174.929 174.600 -0.224 0.000 1.342 232 S CA -0.775 57.384 58.200 -0.067 0.000 1.005 232 S CB 0.973 64.174 63.200 0.002 0.000 0.909 232 S HN -0.042 nan 8.310 nan 0.000 0.555 233 V N 2.454 122.113 119.914 -0.425 0.000 2.446 233 V HA 0.152 4.272 4.120 0.000 0.000 0.276 233 V C 0.149 176.133 176.094 -0.184 0.000 1.030 233 V CA -0.443 61.588 62.300 -0.449 0.000 1.033 233 V CB 0.137 31.557 31.823 -0.672 0.000 0.993 233 V HN 0.741 nan 8.190 nan 0.000 0.477 234 L N 7.424 128.569 121.223 -0.131 0.000 2.295 234 L HA 0.366 4.706 4.340 0.000 0.000 0.288 234 L C 0.216 177.076 176.870 -0.016 0.000 1.079 234 L CA 0.170 54.993 54.840 -0.028 0.000 0.830 234 L CB 0.493 42.550 42.059 -0.005 0.000 1.200 234 L HN 0.546 nan 8.230 nan 0.000 0.438 235 L N 5.433 126.671 121.223 0.025 0.000 2.450 235 L HA 0.072 4.412 4.340 0.000 0.000 0.256 235 L C 0.587 177.471 176.870 0.023 0.000 1.374 235 L CA 0.091 54.946 54.840 0.026 0.000 1.210 235 L CB -0.828 41.261 42.059 0.051 0.000 1.394 235 L HN 0.640 nan 8.230 nan 0.000 0.438 236 D N 1.833 122.241 120.400 0.013 0.000 2.458 236 D HA -0.112 4.528 4.640 0.000 0.000 0.243 236 D C 0.910 177.217 176.300 0.011 0.000 1.146 236 D CA 0.209 54.218 54.000 0.016 0.000 0.877 236 D CB 1.019 41.829 40.800 0.016 0.000 1.176 236 D HN 0.461 nan 8.370 nan 0.000 0.461 237 Q N 3.171 122.978 119.800 0.012 0.000 2.561 237 Q HA -0.143 4.197 4.340 0.000 0.000 0.217 237 Q C 1.271 177.274 176.000 0.005 0.000 0.980 237 Q CA 0.867 56.673 55.803 0.005 0.000 0.927 237 Q CB 0.139 28.881 28.738 0.006 0.000 0.980 237 Q HN 0.519 nan 8.270 nan 0.000 0.525 238 M N -0.511 119.095 119.600 0.009 0.000 2.313 238 M HA 0.281 4.761 4.480 0.000 0.000 0.273 238 M C -0.425 175.882 176.300 0.010 0.000 1.049 238 M CA -0.111 55.195 55.300 0.010 0.000 1.004 238 M CB 0.909 33.518 32.600 0.015 0.000 1.461 238 M HN 0.014 nan 8.290 nan 0.000 0.514 239 I N 1.235 121.811 120.570 0.009 0.000 2.598 239 I HA -0.106 4.064 4.170 0.000 0.000 0.284 239 I C 1.059 177.176 176.117 -0.000 0.000 1.140 239 I CA 0.109 61.414 61.300 0.008 0.000 1.420 239 I CB 0.868 38.871 38.000 0.006 0.000 1.387 239 I HN 0.278 nan 8.210 nan 0.000 0.553 240 Q N 3.149 122.948 119.800 -0.002 0.000 2.297 240 Q HA 0.077 4.417 4.340 0.000 0.000 0.203 240 Q C -0.464 175.526 176.000 -0.016 0.000 0.931 240 Q CA 0.888 56.686 55.803 -0.008 0.000 0.885 240 Q CB 0.472 29.206 28.738 -0.007 0.000 0.991 240 Q HN 0.667 nan 8.270 nan 0.000 0.498 241 D N -0.563 119.823 120.400 -0.023 0.000 2.890 241 D HA 0.256 4.896 4.640 0.000 0.000 0.233 241 D C -1.981 174.279 176.300 -0.066 0.000 1.306 241 D CA -0.381 53.595 54.000 -0.040 0.000 0.929 241 D CB 1.049 41.822 40.800 -0.043 0.000 1.512 241 D HN -0.057 nan 8.370 nan 0.000 0.568 242 L N 4.680 125.862 121.223 -0.067 0.000 2.366 242 L HA 0.547 4.887 4.340 0.000 0.000 0.266 242 L C -0.985 175.825 176.870 -0.099 0.000 1.010 242 L CA -0.380 54.400 54.840 -0.099 0.000 0.879 242 L CB 0.680 42.734 42.059 -0.009 0.000 1.228 242 L HN 0.591 nan 8.230 nan 0.000 0.439 243 R N 3.819 124.202 120.500 -0.195 0.000 2.778 243 R HA 0.731 5.071 4.340 0.000 0.000 0.277 243 R C -1.812 174.443 176.300 -0.075 0.000 0.977 243 R CA -0.754 55.279 56.100 -0.111 0.000 0.950 243 R CB 2.010 32.253 30.300 -0.095 0.000 1.165 243 R HN 0.471 nan 8.270 nan 0.000 0.474 244 L N 2.883 124.122 121.223 0.026 0.000 2.376 244 L HA 0.442 4.782 4.340 0.000 0.000 0.275 244 L C -1.180 175.709 176.870 0.031 0.000 0.987 244 L CA -0.244 54.654 54.840 0.096 0.000 0.828 244 L CB 1.799 43.941 42.059 0.138 0.000 1.249 244 L HN 0.570 nan 8.230 nan 0.000 0.409 245 K N 5.995 126.406 120.400 0.020 0.000 2.334 245 K HA 0.529 4.849 4.320 0.000 0.000 0.265 245 K C -1.095 175.481 176.600 -0.041 0.000 1.039 245 K CA -0.465 55.816 56.287 -0.010 0.000 0.920 245 K CB 1.165 33.658 32.500 -0.011 0.000 1.160 245 K HN 0.405 nan 8.250 nan 0.000 0.451 246 I N 2.304 122.844 120.570 -0.051 0.000 2.321 246 I HA 0.093 4.263 4.170 0.000 0.000 0.291 246 I C -0.305 175.770 176.117 -0.070 0.000 0.998 246 I CA -0.470 60.775 61.300 -0.092 0.000 1.227 246 I CB 1.194 39.144 38.000 -0.085 0.000 1.368 246 I HN 0.337 nan 8.210 nan 0.000 0.466 247 D N 4.657 125.005 120.400 -0.088 0.000 2.443 247 D HA 0.298 4.938 4.640 0.000 0.000 0.221 247 D C -0.212 176.061 176.300 -0.046 0.000 1.097 247 D CA 0.189 54.158 54.000 -0.052 0.000 0.865 247 D CB 1.227 42.001 40.800 -0.042 0.000 1.034 247 D HN 0.363 nan 8.370 nan 0.000 0.511 248 S N 0.284 115.968 115.700 -0.027 0.000 2.745 248 S HA 0.558 5.028 4.470 0.000 0.000 0.292 248 S C 1.079 175.678 174.600 -0.002 0.000 1.133 248 S CA -0.489 57.703 58.200 -0.013 0.000 0.998 248 S CB 0.990 64.186 63.200 -0.006 0.000 1.087 248 S HN 0.472 nan 8.310 nan 0.000 0.551 249 T N -0.411 114.146 114.554 0.006 0.000 3.043 249 T HA 0.461 4.811 4.350 0.000 0.000 0.272 249 T C 0.207 174.914 174.700 0.012 0.000 0.990 249 T CA -0.169 61.936 62.100 0.009 0.000 0.897 249 T CB -0.123 68.752 68.868 0.012 0.000 1.111 249 T HN 0.434 nan 8.240 nan 0.000 0.529 250 M N 1.264 120.873 119.600 0.014 0.000 2.644 250 M HA 0.441 4.920 4.480 0.000 0.000 0.304 250 M C -1.516 174.795 176.300 0.018 0.000 1.215 250 M CA -0.717 54.593 55.300 0.017 0.000 0.871 250 M CB 2.664 35.276 32.600 0.021 0.000 1.740 250 M HN -0.079 nan 8.290 nan 0.000 0.464 251 D N 3.044 123.456 120.400 0.020 0.000 2.473 251 D HA 0.219 4.859 4.640 0.000 0.000 0.226 251 D C -1.139 175.179 176.300 0.029 0.000 1.089 251 D CA 0.200 54.214 54.000 0.022 0.000 0.883 251 D CB 0.742 41.554 40.800 0.019 0.000 1.029 251 D HN 0.611 nan 8.370 nan 0.000 0.517 252 E N 1.743 121.965 120.200 0.036 0.000 2.456 252 E HA 0.259 4.609 4.350 0.000 0.000 0.276 252 E C -1.148 175.489 176.600 0.062 0.000 0.981 252 E CA -0.929 55.499 56.400 0.047 0.000 0.814 252 E CB 1.635 31.363 29.700 0.047 0.000 1.382 252 E HN 0.137 nan 8.360 nan 0.000 0.459 253 Q N 1.070 120.920 119.800 0.083 0.000 2.331 253 Q HA 0.545 4.885 4.340 0.000 0.000 0.257 253 Q C -1.268 174.818 176.000 0.142 0.000 0.957 253 Q CA -0.509 55.368 55.803 0.122 0.000 0.923 253 Q CB 1.283 30.109 28.738 0.147 0.000 1.212 253 Q HN 0.577 nan 8.270 nan 0.000 0.443 254 A N 4.012 126.902 122.820 0.117 0.000 2.304 254 A HA 0.292 4.612 4.320 0.000 0.000 0.301 254 A C -0.622 176.980 177.584 0.030 0.000 1.132 254 A CA -0.539 51.543 52.037 0.076 0.000 0.819 254 A CB 0.922 19.950 19.000 0.047 0.000 1.094 254 A HN 0.870 nan 8.150 nan 0.000 0.492 255 E N 2.493 122.649 120.200 -0.073 0.000 2.055 255 E HA 0.352 4.702 4.350 0.000 0.000 0.274 255 E C -0.987 175.496 176.600 -0.195 0.000 0.949 255 E CA -0.555 55.618 56.400 -0.378 0.000 0.775 255 E CB 0.395 29.837 29.700 -0.429 0.000 1.097 255 E HN 0.483 nan 8.360 nan 0.000 0.404 256 I N 6.237 126.728 120.570 -0.132 0.000 2.312 256 I HA 0.187 4.357 4.170 0.000 0.000 0.291 256 I C 0.059 176.236 176.117 0.101 0.000 1.031 256 I CA -0.676 60.644 61.300 0.033 0.000 1.293 256 I CB 0.450 38.507 38.000 0.095 0.000 1.403 256 I HN 0.511 nan 8.210 nan 0.000 0.484 257 I N 7.764 128.393 120.570 0.098 0.000 2.315 257 I HA 0.301 4.471 4.170 0.000 0.000 0.291 257 I C 0.141 176.364 176.117 0.176 0.000 1.006 257 I CA -0.643 60.733 61.300 0.126 0.000 1.265 257 I CB 1.414 39.477 38.000 0.105 0.000 1.387 257 I HN 0.077 nan 8.210 nan 0.000 0.475 258 V N 6.548 126.586 119.914 0.207 0.000 2.378 258 V HA 0.287 4.407 4.120 0.000 0.000 0.288 258 V C 0.255 176.361 176.094 0.021 0.000 1.016 258 V CA -0.798 61.536 62.300 0.057 0.000 0.840 258 V CB 1.574 33.413 31.823 0.026 0.000 0.994 258 V HN 0.622 nan 8.190 nan 0.000 0.431 259 E N 4.535 124.727 120.200 -0.013 0.000 1.963 259 E HA 0.315 4.665 4.350 0.000 0.000 0.274 259 E C -1.128 175.517 176.600 0.074 0.000 1.061 259 E CA -0.203 56.254 56.400 0.096 0.000 0.847 259 E CB 0.618 30.403 29.700 0.141 0.000 1.083 259 E HN 0.600 nan 8.360 nan 0.000 0.402 260 Y N 1.820 122.289 120.300 0.282 0.000 2.295 260 Y HA 0.383 4.933 4.550 0.000 0.000 0.331 260 Y C 0.635 176.762 175.900 0.379 0.000 1.311 260 Y CA -0.223 58.064 58.100 0.311 0.000 1.430 260 Y CB 0.910 39.586 38.460 0.360 0.000 1.339 260 Y HN 0.284 nan 8.280 nan 0.000 0.552 261 M N 0.425 120.385 119.600 0.601 0.000 2.421 261 M HA 0.627 5.107 4.480 0.000 0.000 0.287 261 M C -0.574 175.814 176.300 0.147 0.000 1.183 261 M CA -0.523 55.117 55.300 0.565 0.000 0.916 261 M CB 2.959 36.047 32.600 0.813 0.000 1.701 261 M HN 0.798 nan 8.290 nan 0.000 0.470 262 G N 0.609 109.097 108.800 -0.521 0.000 2.325 262 G HA2 0.410 4.370 3.960 0.000 0.000 0.297 262 G HA3 0.410 4.370 3.960 0.000 0.000 0.297 262 G C -1.924 172.197 174.900 -1.298 0.000 1.448 262 G CA -0.864 43.319 45.100 -1.527 0.000 0.838 262 G HN 0.524 nan 8.290 nan 0.000 0.579 263 V N 0.980 120.095 119.914 -1.332 0.000 2.446 263 V HA 0.234 4.354 4.120 0.000 0.000 0.276 263 V C 0.432 176.348 176.094 -0.297 0.000 1.030 263 V CA -0.046 61.834 62.300 -0.700 0.000 1.033 263 V CB 0.596 32.106 31.823 -0.521 0.000 0.993 263 V HN 0.670 nan 8.190 nan 0.000 0.477 264 W N 5.374 126.547 121.300 -0.212 0.000 2.295 264 W HA 0.277 4.937 4.660 0.000 0.000 0.335 264 W C 0.677 177.170 176.519 -0.043 0.000 1.351 264 W CA 0.736 58.047 57.345 -0.056 0.000 1.273 264 W CB 0.649 30.103 29.460 -0.010 0.000 1.214 264 W HN 0.597 nan 8.180 nan 0.000 0.563 265 S N 5.147 120.346 115.700 -0.835 0.000 2.538 265 S HA 0.385 4.855 4.470 0.000 0.000 0.288 265 S C 0.879 174.701 174.600 -1.297 0.000 1.108 265 S CA -0.825 56.910 58.200 -0.774 0.000 0.971 265 S CB 1.164 64.147 63.200 -0.362 0.000 1.041 265 S HN 0.685 nan 8.310 nan 0.000 0.483 266 R N 2.272 122.196 120.500 -0.959 0.000 2.200 266 R HA -0.064 4.276 4.340 0.000 0.000 0.234 266 R C -0.105 175.960 176.300 -0.390 0.000 1.127 266 R CA 1.448 57.152 56.100 -0.660 0.000 0.989 266 R CB -0.259 29.918 30.300 -0.206 0.000 0.869 266 R HN 0.566 nan 8.270 nan 0.000 0.459 267 N N -0.764 117.737 118.700 -0.330 0.000 2.365 267 N HA 0.151 4.891 4.740 0.000 0.000 0.257 267 N C -0.153 175.251 175.510 -0.177 0.000 1.287 267 N CA -0.028 52.905 53.050 -0.195 0.000 0.882 267 N CB 1.556 39.970 38.487 -0.122 0.000 1.250 267 N HN 0.100 nan 8.380 nan 0.000 0.507 268 G N -0.585 108.064 108.800 -0.252 0.000 2.795 268 G HA2 0.455 4.415 3.960 0.000 0.000 0.267 268 G HA3 0.455 4.415 3.960 0.000 0.000 0.267 268 G C -0.348 174.501 174.900 -0.085 0.000 1.362 268 G CA -0.603 44.424 45.100 -0.122 0.000 1.048 268 G HN 0.073 nan 8.290 nan 0.000 0.547 269 F N 0.000 119.800 119.950 -0.250 0.000 2.286 269 F HA 0.000 4.527 4.527 0.000 0.000 0.279 269 F CA 0.000 57.781 58.000 -0.365 0.000 1.383 269 F CB 0.000 38.478 39.000 -0.870 0.000 1.145 269 F HN 0.000 nan 8.300 nan 0.000 0.574