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 3dak_1_C DATA FIRST_RESID 7 DATA SEQUENCE ALPWSINRDD YELQEVIGSG ATAVVQAAYC APKKEKVAIK RINLEKCQTS DATA SEQUENCE MDELLKEIQA MSQCHHPNIV SYYTSFVVKD ELWLVMKLLS GGSVLDIIKH DATA SEQUENCE IVAKGEHKSG VLDESTIATI LREVLEGLEY LHKNGQIHRD VKAGNILLGE DATA SEQUENCE DGSVQIADFG VSAFLATGGD XXXXXXXXTF VGTPCWMAPE VMEQVRGYDF DATA SEQUENCE KADIWSFGIT AIELATGAAP YHKYPPMKVL MLTLQNDPPS LETGVQDKEM DATA SEQUENCE LKKYGKSFRK MISLCLQKDP EKRPTAAELL RHKFFQKAK 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 7 A HA 0.000 nan 4.320 nan 0.000 0.244 7 A C 0.000 177.572 177.584 -0.020 0.000 1.274 7 A CA 0.000 52.043 52.037 0.010 0.000 0.836 7 A CB 0.000 18.999 19.000 -0.001 0.000 0.831 8 L N 3.033 124.207 121.223 -0.081 0.000 2.349 8 L HA 0.375 4.715 4.340 -0.000 0.000 0.275 8 L C -2.053 174.721 176.870 -0.159 0.000 1.115 8 L CA -1.678 53.085 54.840 -0.128 0.000 0.820 8 L CB 0.901 42.847 42.059 -0.189 0.000 1.135 8 L HN 0.269 nan 8.230 nan 0.000 0.445 9 P HA 0.067 nan 4.420 nan 0.000 0.277 9 P C -1.259 175.981 177.300 -0.100 0.000 1.240 9 P CA -0.478 62.613 63.100 -0.015 0.000 0.798 9 P CB 0.544 32.261 31.700 0.027 0.000 0.979 10 W N 0.544 121.843 121.300 -0.002 0.000 2.251 10 W HA 0.301 4.961 4.660 -0.000 0.000 0.329 10 W C 1.285 177.849 176.519 0.075 0.000 1.234 10 W CA 0.258 57.617 57.345 0.023 0.000 1.228 10 W CB 0.602 30.104 29.460 0.071 0.000 1.135 10 W HN 0.250 nan 8.180 nan 0.000 0.576 11 S N 3.554 119.424 115.700 0.282 0.000 2.572 11 S HA 0.138 4.608 4.470 -0.000 0.000 0.279 11 S C 0.604 175.369 174.600 0.276 0.000 1.341 11 S CA -0.411 57.895 58.200 0.177 0.000 1.043 11 S CB 0.098 63.305 63.200 0.012 0.000 0.887 11 S HN 0.475 nan 8.310 nan 0.000 0.516 12 I N 1.205 121.785 120.570 0.017 0.000 3.974 12 I HA 0.444 4.614 4.170 -0.000 0.000 0.334 12 I C 0.182 175.884 176.117 -0.691 0.000 1.437 12 I CA -0.584 60.555 61.300 -0.268 0.000 1.113 12 I CB -0.053 37.936 38.000 -0.019 0.000 1.063 12 I HN 0.328 nan 8.210 nan 0.000 0.400 13 N N 2.832 121.287 118.700 -0.409 0.000 2.426 13 N HA 0.161 4.901 4.740 -0.000 0.000 0.257 13 N C 1.087 176.424 175.510 -0.288 0.000 1.002 13 N CA -0.156 52.689 53.050 -0.341 0.000 0.942 13 N CB 1.166 39.561 38.487 -0.154 0.000 1.112 13 N HN 0.191 nan 8.380 nan 0.000 0.499 14 R N 2.949 123.222 120.500 -0.379 0.000 2.117 14 R HA -0.155 4.184 4.340 -0.000 0.000 0.243 14 R C -0.201 176.199 176.300 0.167 0.000 1.143 14 R CA 1.612 57.644 56.100 -0.112 0.000 0.968 14 R CB -0.109 30.051 30.300 -0.233 0.000 0.863 14 R HN 0.614 nan 8.270 nan 0.000 0.444 15 D N 0.642 121.078 120.400 0.060 0.000 2.350 15 D HA -0.111 4.529 4.640 -0.000 0.000 0.216 15 D C 0.873 177.217 176.300 0.073 0.000 0.968 15 D CA 0.733 54.781 54.000 0.080 0.000 0.894 15 D CB -0.260 40.553 40.800 0.022 0.000 0.909 15 D HN 0.290 nan 8.370 nan 0.000 0.520 16 D N -0.606 119.816 120.400 0.036 0.000 2.363 16 D HA -0.054 4.586 4.640 -0.000 0.000 0.226 16 D C -0.259 175.870 176.300 -0.285 0.000 1.020 16 D CA 0.342 54.245 54.000 -0.163 0.000 0.892 16 D CB 0.172 40.785 40.800 -0.310 0.000 0.900 16 D HN 0.309 nan 8.370 nan 0.000 0.531 17 Y N 0.694 121.097 120.300 0.172 0.000 2.332 17 Y HA 0.212 4.762 4.550 -0.000 0.000 0.326 17 Y C 0.216 176.268 175.900 0.252 0.000 0.978 17 Y CA -0.931 57.318 58.100 0.249 0.000 1.205 17 Y CB 1.385 40.094 38.460 0.415 0.000 1.131 17 Y HN -0.263 nan 8.280 nan 0.000 0.462 18 E N 4.081 124.481 120.200 0.334 0.000 2.115 18 E HA 0.307 4.657 4.350 -0.000 0.000 0.282 18 E C -1.241 175.514 176.600 0.258 0.000 0.987 18 E CA -0.815 55.752 56.400 0.278 0.000 0.797 18 E CB 0.727 30.576 29.700 0.248 0.000 1.086 18 E HN 0.515 nan 8.360 nan 0.000 0.397 19 L N 4.179 125.531 121.223 0.215 0.000 2.416 19 L HA 0.120 4.460 4.340 -0.000 0.000 0.272 19 L C 0.570 177.499 176.870 0.098 0.000 1.161 19 L CA 0.852 55.771 54.840 0.132 0.000 0.845 19 L CB 1.000 43.116 42.059 0.095 0.000 1.119 19 L HN 0.773 nan 8.230 nan 0.000 0.464 20 Q N 1.138 120.979 119.800 0.068 0.000 3.155 20 Q HA 0.350 4.690 4.340 -0.000 0.000 0.274 20 Q C -0.789 175.227 176.000 0.027 0.000 1.049 20 Q CA -0.999 54.838 55.803 0.056 0.000 0.634 20 Q CB 0.397 29.180 28.738 0.074 0.000 3.817 20 Q HN 0.472 nan 8.270 nan 0.000 0.313 21 E N 1.173 121.387 120.200 0.022 0.000 2.465 21 E HA 0.089 4.438 4.350 -0.000 0.000 0.260 21 E C -1.000 175.596 176.600 -0.007 0.000 0.980 21 E CA 0.029 56.434 56.400 0.008 0.000 0.927 21 E CB 0.297 30.002 29.700 0.008 0.000 0.934 21 E HN 0.077 nan 8.360 nan 0.000 0.459 22 V N 5.054 124.959 119.914 -0.015 0.000 2.479 22 V HA -0.009 4.111 4.120 -0.000 0.000 0.281 22 V C 1.148 177.229 176.094 -0.022 0.000 1.031 22 V CA 0.406 62.690 62.300 -0.028 0.000 1.038 22 V CB 0.232 32.039 31.823 -0.026 0.000 0.981 22 V HN 0.693 nan 8.190 nan 0.000 0.478 23 I N 3.404 123.957 120.570 -0.028 0.000 2.927 23 I HA 0.319 4.488 4.170 -0.000 0.000 0.268 23 I C 1.161 177.265 176.117 -0.022 0.000 1.153 23 I CA 0.766 62.054 61.300 -0.021 0.000 1.459 23 I CB 0.284 38.272 38.000 -0.020 0.000 1.149 23 I HN 0.717 nan 8.210 nan 0.000 0.443 24 G N -0.182 108.600 108.800 -0.029 0.000 2.766 24 G HA2 0.506 4.466 3.960 -0.000 0.000 0.297 24 G HA3 0.506 4.466 3.960 -0.000 0.000 0.297 24 G C -1.546 173.336 174.900 -0.031 0.000 1.431 24 G CA -0.179 44.907 45.100 -0.024 0.000 1.042 24 G HN -0.121 nan 8.290 nan 0.000 0.542 25 S N -0.040 115.646 115.700 -0.023 0.000 2.557 25 S HA 0.877 5.347 4.470 -0.000 0.000 0.291 25 S C 0.283 174.873 174.600 -0.016 0.000 1.116 25 S CA 0.114 58.299 58.200 -0.024 0.000 0.992 25 S CB 1.432 64.620 63.200 -0.020 0.000 1.028 25 S HN 1.413 nan 8.310 nan 0.000 0.484 26 G N 1.528 110.318 108.800 -0.016 0.000 3.105 26 G HA2 0.732 4.692 3.960 -0.000 0.000 0.277 26 G HA3 0.732 4.692 3.960 -0.000 0.000 0.277 26 G C -0.789 174.107 174.900 -0.007 0.000 1.375 26 G CA -0.444 44.650 45.100 -0.010 0.000 0.962 26 G HN 1.007 nan 8.290 nan 0.000 0.541 27 A N -0.299 122.519 122.820 -0.004 0.000 2.454 27 A HA 0.551 4.871 4.320 -0.000 0.000 0.260 27 A C 1.343 178.925 177.584 -0.004 0.000 1.106 27 A CA 1.505 53.541 52.037 -0.003 0.000 0.780 27 A CB -0.535 18.463 19.000 -0.002 0.000 1.044 27 A HN 2.605 nan 8.150 nan 0.000 0.498 28 T N -1.344 113.209 114.554 -0.002 0.000 9.357 28 T HA -0.045 4.304 4.350 -0.000 0.000 0.329 28 T C 0.301 174.998 174.700 -0.005 0.000 1.977 28 T CA 1.037 63.136 62.100 -0.001 0.000 3.278 28 T CB -2.082 66.783 68.868 -0.005 0.000 1.837 28 T HN 2.648 nan 8.240 nan 0.000 0.682 29 A N 0.552 123.364 122.820 -0.015 0.000 2.517 29 A HA 0.751 5.071 4.320 -0.000 0.000 0.297 29 A C -0.811 176.746 177.584 -0.044 0.000 1.050 29 A CA -0.160 51.859 52.037 -0.030 0.000 0.694 29 A CB 2.383 21.366 19.000 -0.028 0.000 1.277 29 A HN 1.230 nan 8.150 nan 0.000 0.400 30 V N 1.979 121.849 119.914 -0.073 0.000 2.459 30 V HA 0.535 4.655 4.120 -0.000 0.000 0.295 30 V C -0.212 175.810 176.094 -0.120 0.000 1.029 30 V CA -0.676 61.571 62.300 -0.089 0.000 0.874 30 V CB 1.646 33.406 31.823 -0.104 0.000 0.985 30 V HN 0.676 nan 8.190 nan 0.000 0.438 31 V N 4.685 124.543 119.914 -0.094 0.000 2.370 31 V HA 0.490 4.610 4.120 -0.000 0.000 0.279 31 V C -0.162 175.872 176.094 -0.100 0.000 1.029 31 V CA -0.286 61.953 62.300 -0.102 0.000 0.870 31 V CB 1.310 33.093 31.823 -0.065 0.000 0.984 31 V HN 0.980 nan 8.190 nan 0.000 0.451 32 Q N 3.056 122.777 119.800 -0.132 0.000 2.347 32 Q HA 0.744 5.084 4.340 -0.000 0.000 0.271 32 Q C -0.341 175.617 176.000 -0.071 0.000 1.064 32 Q CA -0.596 55.142 55.803 -0.108 0.000 0.800 32 Q CB 2.122 30.760 28.738 -0.167 0.000 1.304 32 Q HN 0.913 nan 8.270 nan 0.000 0.438 33 A N 1.994 124.803 122.820 -0.018 0.000 2.425 33 A HA 0.682 5.002 4.320 -0.000 0.000 0.242 33 A C -0.598 177.025 177.584 0.064 0.000 1.077 33 A CA 0.542 52.599 52.037 0.033 0.000 0.781 33 A CB 0.338 19.369 19.000 0.051 0.000 1.020 33 A HN 0.785 nan 8.150 nan 0.000 0.494 34 A N 0.421 123.323 122.820 0.136 0.000 2.574 34 A HA 0.568 4.888 4.320 -0.000 0.000 0.297 34 A C -1.417 176.351 177.584 0.305 0.000 1.062 34 A CA -0.440 51.728 52.037 0.220 0.000 0.686 34 A CB 0.778 19.935 19.000 0.262 0.000 1.285 34 A HN 1.146 nan 8.150 nan 0.000 0.403 35 Y N 1.087 121.489 120.300 0.170 0.000 2.327 35 Y HA 0.457 5.007 4.550 -0.000 0.000 0.336 35 Y C 0.149 176.131 175.900 0.138 0.000 1.035 35 Y CA -0.766 57.418 58.100 0.141 0.000 1.165 35 Y CB 1.251 39.763 38.460 0.087 0.000 1.181 35 Y HN 0.828 nan 8.280 nan 0.000 0.494 36 C N 7.592 126.630 119.300 -0.437 0.000 2.203 36 C HA 0.638 5.098 4.460 -0.000 0.000 0.325 36 C C 1.385 175.937 174.990 -0.730 0.000 1.156 36 C CA -0.002 58.727 59.018 -0.481 0.000 1.597 36 C CB -1.700 25.934 27.740 -0.177 0.000 2.148 36 C HN 1.082 nan 8.230 nan 0.000 0.472 37 A N 7.307 129.822 122.820 -0.508 0.000 1.865 37 A HA -0.013 4.307 4.320 -0.000 0.000 0.217 37 A C -0.113 177.308 177.584 -0.273 0.000 1.191 37 A CA 1.816 53.674 52.037 -0.299 0.000 0.623 37 A CB -1.684 17.290 19.000 -0.043 0.000 0.826 37 A HN 0.690 nan 8.150 nan 0.000 0.444 38 P HA -0.152 nan 4.420 nan 0.000 0.217 38 P C 1.140 178.243 177.300 -0.329 0.000 1.148 38 P CA 1.284 64.224 63.100 -0.266 0.000 0.828 38 P CB 0.008 31.544 31.700 -0.275 0.000 0.783 39 K N -0.924 119.215 120.400 -0.435 0.000 2.393 39 K HA 0.076 4.396 4.320 -0.000 0.000 0.193 39 K C 0.377 176.780 176.600 -0.329 0.000 1.026 39 K CA 0.101 56.087 56.287 -0.500 0.000 1.064 39 K CB -0.015 31.981 32.500 -0.839 0.000 0.833 39 K HN 0.135 nan 8.250 nan 0.000 0.521 40 K N 1.645 121.860 120.400 -0.309 0.000 3.156 40 K HA -0.216 4.104 4.320 -0.000 0.000 0.266 40 K C -0.273 176.254 176.600 -0.122 0.000 0.966 40 K CA 0.678 56.860 56.287 -0.175 0.000 0.719 40 K CB -1.101 31.384 32.500 -0.025 0.000 1.333 40 K HN 0.286 nan 8.250 nan 0.000 0.468 41 E N 0.932 120.968 120.200 -0.273 0.000 2.308 41 E HA 0.233 4.583 4.350 -0.000 0.000 0.275 41 E C -1.273 175.351 176.600 0.040 0.000 0.890 41 E CA -0.874 55.523 56.400 -0.005 0.000 0.754 41 E CB 1.587 31.344 29.700 0.095 0.000 1.207 41 E HN 0.158 nan 8.360 nan 0.000 0.426 42 K N 3.638 124.175 120.400 0.228 0.000 2.316 42 K HA 0.250 4.570 4.320 -0.000 0.000 0.289 42 K C -0.236 176.501 176.600 0.228 0.000 1.070 42 K CA -0.423 56.028 56.287 0.275 0.000 0.928 42 K CB 0.552 33.215 32.500 0.271 0.000 1.039 42 K HN 0.348 nan 8.250 nan 0.000 0.480 43 V N 0.619 120.672 119.914 0.231 0.000 3.177 43 V HA 0.860 4.980 4.120 -0.000 0.000 0.319 43 V C -0.483 175.683 176.094 0.120 0.000 1.125 43 V CA -1.105 61.319 62.300 0.207 0.000 1.029 43 V CB 1.502 33.478 31.823 0.256 0.000 1.119 43 V HN 0.766 nan 8.190 nan 0.000 0.452 44 A N 1.892 124.741 122.820 0.048 0.000 2.317 44 A HA 0.860 5.180 4.320 -0.000 0.000 0.327 44 A C -0.473 177.068 177.584 -0.072 0.000 1.178 44 A CA -0.717 51.312 52.037 -0.015 0.000 0.817 44 A CB 0.399 19.381 19.000 -0.031 0.000 1.189 44 A HN 0.836 nan 8.150 nan 0.000 0.489 45 I N 1.825 122.317 120.570 -0.131 0.000 2.362 45 I HA 0.316 4.486 4.170 -0.000 0.000 0.289 45 I C 0.103 176.062 176.117 -0.263 0.000 0.994 45 I CA -0.548 60.607 61.300 -0.241 0.000 1.158 45 I CB 1.868 39.630 38.000 -0.397 0.000 1.315 45 I HN 0.685 nan 8.210 nan 0.000 0.451 46 K N 7.347 127.620 120.400 -0.211 0.000 2.263 46 K HA 0.362 4.682 4.320 -0.000 0.000 0.282 46 K C -0.525 175.941 176.600 -0.224 0.000 1.089 46 K CA -0.541 55.640 56.287 -0.177 0.000 0.907 46 K CB 0.545 32.987 32.500 -0.095 0.000 1.148 46 K HN 0.539 nan 8.250 nan 0.000 0.470 47 R N 5.056 125.381 120.500 -0.292 0.000 2.207 47 R HA 0.339 4.679 4.340 -0.000 0.000 0.334 47 R C -0.417 175.830 176.300 -0.088 0.000 1.013 47 R CA -0.435 55.490 56.100 -0.292 0.000 0.858 47 R CB 0.662 30.662 30.300 -0.500 0.000 1.094 47 R HN 0.484 nan 8.270 nan 0.000 0.457 48 I N 2.319 122.888 120.570 -0.001 0.000 2.362 48 I HA 0.119 4.289 4.170 -0.000 0.000 0.289 48 I C 0.122 176.267 176.117 0.047 0.000 0.994 48 I CA -0.720 60.589 61.300 0.014 0.000 1.158 48 I CB 1.589 39.597 38.000 0.015 0.000 1.315 48 I HN 0.494 nan 8.210 nan 0.000 0.451 49 N N 6.938 125.659 118.700 0.035 0.000 2.399 49 N HA 0.152 4.892 4.740 -0.000 0.000 0.259 49 N C 0.834 176.366 175.510 0.038 0.000 1.160 49 N CA 0.048 53.125 53.050 0.045 0.000 0.946 49 N CB 0.974 39.482 38.487 0.036 0.000 1.156 49 N HN 0.635 nan 8.380 nan 0.000 0.489 50 L N 3.105 124.355 121.223 0.045 0.000 2.083 50 L HA -0.161 4.178 4.340 -0.000 0.000 0.209 50 L C 2.076 178.965 176.870 0.031 0.000 1.083 50 L CA 1.183 56.047 54.840 0.039 0.000 0.752 50 L CB -0.148 41.936 42.059 0.042 0.000 0.899 50 L HN 0.567 nan 8.230 nan 0.000 0.433 51 E N 0.469 120.687 120.200 0.030 0.000 2.031 51 E HA -0.231 4.119 4.350 -0.000 0.000 0.193 51 E C 2.154 178.764 176.600 0.017 0.000 0.994 51 E CA 1.123 57.537 56.400 0.023 0.000 0.800 51 E CB -0.146 29.569 29.700 0.025 0.000 0.752 51 E HN 0.419 nan 8.360 nan 0.000 0.447 52 K N 0.298 120.708 120.400 0.017 0.000 2.152 52 K HA -0.109 4.211 4.320 -0.000 0.000 0.206 52 K C 1.948 178.551 176.600 0.004 0.000 1.048 52 K CA 1.077 57.370 56.287 0.011 0.000 0.933 52 K CB -0.116 32.391 32.500 0.012 0.000 0.721 52 K HN 0.168 nan 8.250 nan 0.000 0.447 53 C N 0.992 120.296 119.300 0.007 0.000 2.576 53 C HA 0.095 4.555 4.460 -0.000 0.000 0.267 53 C C 0.031 175.018 174.990 -0.004 0.000 1.364 53 C CA -0.339 58.678 59.018 -0.001 0.000 1.723 53 C CB -0.759 26.984 27.740 0.006 0.000 1.778 53 C HN 0.479 nan 8.230 nan 0.000 0.572 54 Q N 0.698 120.500 119.800 0.003 0.000 2.460 54 Q HA -0.181 4.159 4.340 -0.000 0.000 0.311 54 Q C 0.032 176.041 176.000 0.014 0.000 1.396 54 Q CA 1.470 57.276 55.803 0.004 0.000 0.838 54 Q CB -1.798 26.935 28.738 -0.007 0.000 1.140 54 Q HN 0.697 nan 8.270 nan 0.000 0.415 55 T N -1.654 112.917 114.554 0.027 0.000 2.754 55 T HA 0.738 5.088 4.350 -0.000 0.000 0.296 55 T C -1.087 173.641 174.700 0.046 0.000 1.205 55 T CA 0.308 62.437 62.100 0.049 0.000 1.009 55 T CB 1.848 70.760 68.868 0.073 0.000 1.368 55 T HN 0.366 nan 8.240 nan 0.000 0.509 56 S N 0.756 116.488 115.700 0.053 0.000 2.685 56 S HA 0.489 4.959 4.470 -0.000 0.000 0.282 56 S C 0.903 175.523 174.600 0.033 0.000 1.159 56 S CA -0.916 57.307 58.200 0.038 0.000 0.833 56 S CB 1.247 64.465 63.200 0.030 0.000 1.151 56 S HN 0.547 nan 8.310 nan 0.000 0.485 57 M N 1.294 120.908 119.600 0.023 0.000 2.229 57 M HA -0.032 4.448 4.480 -0.000 0.000 0.264 57 M C 0.999 177.299 176.300 -0.001 0.000 1.063 57 M CA 1.305 56.613 55.300 0.013 0.000 1.114 57 M CB -1.623 30.988 32.600 0.018 0.000 1.387 57 M HN 0.713 nan 8.290 nan 0.000 0.420 58 D N 0.510 120.913 120.400 0.004 0.000 2.092 58 D HA -0.223 4.416 4.640 -0.000 0.000 0.193 58 D C 1.808 178.098 176.300 -0.017 0.000 0.994 58 D CA 1.575 55.573 54.000 -0.004 0.000 0.828 58 D CB -0.333 40.470 40.800 0.005 0.000 0.963 58 D HN 0.572 nan 8.370 nan 0.000 0.450 59 E N 0.139 120.340 120.200 0.002 0.000 2.338 59 E HA -0.106 4.244 4.350 -0.000 0.000 0.197 59 E C 1.811 178.363 176.600 -0.080 0.000 1.007 59 E CA 0.504 56.907 56.400 0.005 0.000 0.849 59 E CB -0.020 29.735 29.700 0.091 0.000 0.774 59 E HN 0.268 nan 8.360 nan 0.000 0.506 60 L N 0.128 121.306 121.223 -0.075 0.000 2.556 60 L HA 0.069 4.409 4.340 -0.000 0.000 0.226 60 L C 2.063 178.831 176.870 -0.170 0.000 1.089 60 L CA -0.266 54.487 54.840 -0.146 0.000 0.864 60 L CB -0.040 41.987 42.059 -0.054 0.000 1.067 60 L HN 0.208 nan 8.230 nan 0.000 0.477 61 L N 0.916 122.071 121.223 -0.114 0.000 2.034 61 L HA -0.298 4.042 4.340 -0.000 0.000 0.217 61 L C 2.434 179.227 176.870 -0.128 0.000 1.077 61 L CA 2.078 56.862 54.840 -0.093 0.000 0.769 61 L CB -0.387 41.637 42.059 -0.059 0.000 0.890 61 L HN 0.164 nan 8.230 nan 0.000 0.435 62 K N -1.120 119.178 120.400 -0.171 0.000 2.103 62 K HA -0.111 4.209 4.320 -0.000 0.000 0.204 62 K C 1.923 178.383 176.600 -0.232 0.000 1.052 62 K CA 1.107 57.288 56.287 -0.176 0.000 0.945 62 K CB -0.219 32.171 32.500 -0.184 0.000 0.722 62 K HN 0.342 nan 8.250 nan 0.000 0.443 63 E N 1.239 121.237 120.200 -0.338 0.000 2.058 63 E HA -0.183 4.167 4.350 -0.000 0.000 0.194 63 E C 2.118 178.510 176.600 -0.346 0.000 0.997 63 E CA 1.193 57.349 56.400 -0.407 0.000 0.801 63 E CB -0.289 29.120 29.700 -0.486 0.000 0.746 63 E HN 0.346 nan 8.360 nan 0.000 0.450 64 I N 0.982 121.396 120.570 -0.260 0.000 2.179 64 I HA -0.302 3.868 4.170 -0.000 0.000 0.242 64 I C 2.886 178.889 176.117 -0.189 0.000 1.088 64 I CA 1.127 62.288 61.300 -0.232 0.000 1.357 64 I CB -0.276 37.662 38.000 -0.103 0.000 1.051 64 I HN 0.135 nan 8.210 nan 0.000 0.409 65 Q N 0.811 120.544 119.800 -0.112 0.000 2.062 65 Q HA -0.303 4.037 4.340 -0.000 0.000 0.209 65 Q C 2.315 178.280 176.000 -0.058 0.000 0.996 65 Q CA 2.581 58.350 55.803 -0.056 0.000 0.859 65 Q CB -0.201 28.507 28.738 -0.050 0.000 0.920 65 Q HN 0.577 nan 8.270 nan 0.000 0.415 66 A N 0.299 123.067 122.820 -0.088 0.000 1.883 66 A HA -0.245 4.075 4.320 -0.000 0.000 0.217 66 A C 2.066 179.693 177.584 0.071 0.000 1.186 66 A CA 1.893 53.933 52.037 0.005 0.000 0.624 66 A CB -0.670 18.333 19.000 0.005 0.000 0.822 66 A HN 0.502 nan 8.150 nan 0.000 0.444 67 M N 0.489 120.012 119.600 -0.129 0.000 2.089 67 M HA -0.204 4.275 4.480 -0.000 0.000 0.257 67 M C 2.359 178.532 176.300 -0.212 0.000 1.071 67 M CA 2.122 57.274 55.300 -0.246 0.000 1.096 67 M CB -0.469 31.644 32.600 -0.811 0.000 1.330 67 M HN 0.638 nan 8.290 nan 0.000 0.403 68 S N -0.754 114.880 115.700 -0.111 0.000 2.555 68 S HA -0.090 4.380 4.470 -0.000 0.000 0.230 68 S C 1.561 176.260 174.600 0.164 0.000 0.978 68 S CA 0.763 59.117 58.200 0.257 0.000 0.934 68 S CB -0.235 63.138 63.200 0.288 0.000 0.766 68 S HN 0.589 nan 8.310 nan 0.000 0.533 69 Q N -0.644 119.133 119.800 -0.038 0.000 2.378 69 Q HA 0.291 4.631 4.340 -0.000 0.000 0.229 69 Q C -0.208 175.653 176.000 -0.231 0.000 0.882 69 Q CA 0.063 55.836 55.803 -0.050 0.000 0.936 69 Q CB 0.599 29.347 28.738 0.017 0.000 1.092 69 Q HN 0.500 nan 8.270 nan 0.000 0.535 70 C N 2.788 121.884 119.300 -0.339 0.000 2.176 70 C HA 0.370 4.830 4.460 -0.000 0.000 0.329 70 C C -0.532 174.276 174.990 -0.303 0.000 1.113 70 C CA -0.753 58.174 59.018 -0.151 0.000 1.562 70 C CB -1.137 26.543 27.740 -0.100 0.000 2.040 70 C HN 0.310 nan 8.230 nan 0.000 0.460 71 H N 2.753 121.913 119.070 0.149 0.000 2.609 71 H HA 0.558 5.114 4.556 -0.000 0.000 0.344 71 H C -0.512 174.661 175.328 -0.258 0.000 1.040 71 H CA -0.170 55.877 56.048 -0.003 0.000 1.216 71 H CB 1.665 31.465 29.762 0.064 0.000 1.529 71 H HN 0.736 nan 8.280 nan 0.000 0.519 72 H N 2.922 121.827 119.070 -0.275 0.000 3.094 72 H HA 0.116 4.671 4.556 -0.000 0.000 0.346 72 H C -2.469 172.738 175.328 -0.202 0.000 1.238 72 H CA -1.499 54.274 56.048 -0.458 0.000 1.209 72 H CB 2.907 32.141 29.762 -0.879 0.000 1.911 72 H HN 0.245 nan 8.280 nan 0.000 0.540 73 P HA -0.026 nan 4.420 nan 0.000 0.220 73 P C 0.150 177.400 177.300 -0.083 0.000 1.148 73 P CA 1.234 64.178 63.100 -0.261 0.000 0.803 73 P CB 0.219 31.725 31.700 -0.324 0.000 0.782 74 N N -0.931 117.822 118.700 0.087 0.000 2.313 74 N HA 0.189 4.928 4.740 -0.000 0.000 0.207 74 N C -0.123 175.463 175.510 0.127 0.000 1.141 74 N CA 0.002 53.153 53.050 0.168 0.000 0.830 74 N CB -0.048 38.565 38.487 0.210 0.000 1.008 74 N HN 0.163 nan 8.380 nan 0.000 0.481 75 I N 0.766 121.397 120.570 0.102 0.000 2.447 75 I HA 0.186 4.356 4.170 -0.000 0.000 0.287 75 I C -0.246 175.913 176.117 0.070 0.000 1.023 75 I CA -1.089 60.254 61.300 0.071 0.000 1.083 75 I CB 2.209 40.229 38.000 0.034 0.000 1.245 75 I HN -0.224 nan 8.210 nan 0.000 0.434 76 V N 5.210 125.168 119.914 0.074 0.000 2.678 76 V HA -0.112 4.008 4.120 -0.000 0.000 0.304 76 V C 0.722 176.833 176.094 0.028 0.000 1.086 76 V CA 0.459 62.781 62.300 0.038 0.000 1.246 76 V CB 0.194 32.039 31.823 0.037 0.000 0.861 76 V HN 0.793 nan 8.190 nan 0.000 0.491 77 S N 5.122 120.787 115.700 -0.057 0.000 2.525 77 S HA 0.175 4.644 4.470 -0.000 0.000 0.285 77 S C -0.444 173.972 174.600 -0.307 0.000 1.283 77 S CA -0.093 58.034 58.200 -0.122 0.000 1.072 77 S CB -0.095 62.975 63.200 -0.217 0.000 0.867 77 S HN 0.631 nan 8.310 nan 0.000 0.492 78 Y N 4.151 124.349 120.300 -0.171 0.000 2.320 78 Y HA 0.426 4.976 4.550 -0.000 0.000 0.334 78 Y C -0.253 175.550 175.900 -0.161 0.000 1.055 78 Y CA -0.491 57.505 58.100 -0.172 0.000 1.143 78 Y CB 0.379 38.868 38.460 0.049 0.000 1.193 78 Y HN 0.640 nan 8.280 nan 0.000 0.477 79 Y N 2.460 122.204 120.300 -0.928 0.000 2.351 79 Y HA 0.288 4.838 4.550 -0.000 0.000 0.291 79 Y C 1.174 176.525 175.900 -0.915 0.000 1.153 79 Y CA 0.679 58.165 58.100 -1.022 0.000 1.193 79 Y CB -0.023 37.463 38.460 -1.624 0.000 1.187 79 Y HN 0.636 nan 8.280 nan 0.000 0.524 80 T N -1.026 113.063 114.554 -0.775 0.000 2.693 80 T HA 0.596 4.945 4.350 -0.000 0.000 0.304 80 T C -1.768 172.828 174.700 -0.172 0.000 1.471 80 T CA -0.208 61.701 62.100 -0.318 0.000 0.993 80 T CB 0.977 69.934 68.868 0.148 0.000 1.554 80 T HN 0.157 nan 8.240 nan 0.000 0.496 81 S N 0.883 116.664 115.700 0.135 0.000 2.547 81 S HA 0.893 5.363 4.470 -0.000 0.000 0.270 81 S C -1.456 173.239 174.600 0.159 0.000 1.150 81 S CA -0.889 57.340 58.200 0.049 0.000 0.850 81 S CB 1.469 64.773 63.200 0.174 0.000 1.118 81 S HN 1.195 nan 8.310 nan 0.000 0.461 82 F N -1.636 118.348 119.950 0.058 0.000 2.741 82 F HA 0.798 5.325 4.527 -0.000 0.000 0.311 82 F C -1.667 174.098 175.800 -0.058 0.000 1.149 82 F CA -1.417 56.579 58.000 -0.006 0.000 0.930 82 F CB 0.738 39.712 39.000 -0.044 0.000 1.312 82 F HN 0.473 nan 8.300 nan 0.000 0.450 83 V N 2.319 122.315 119.914 0.137 0.000 2.439 83 V HA 0.577 4.697 4.120 -0.000 0.000 0.282 83 V C -0.602 175.460 176.094 -0.053 0.000 1.039 83 V CA -0.694 61.612 62.300 0.010 0.000 0.913 83 V CB 1.479 33.319 31.823 0.029 0.000 0.983 83 V HN 0.665 nan 8.190 nan 0.000 0.460 84 V N 6.643 126.427 119.914 -0.217 0.000 2.349 84 V HA 0.433 4.553 4.120 -0.000 0.000 0.284 84 V C 0.461 176.512 176.094 -0.071 0.000 1.014 84 V CA -0.660 61.476 62.300 -0.273 0.000 0.826 84 V CB 0.561 31.923 31.823 -0.768 0.000 1.009 84 V HN 1.012 nan 8.190 nan 0.000 0.431 85 K N 2.883 123.263 120.400 -0.033 0.000 1.692 85 K HA -0.295 4.025 4.320 -0.000 0.000 0.132 85 K C 0.848 177.465 176.600 0.030 0.000 1.028 85 K CA 2.067 58.361 56.287 0.012 0.000 0.304 85 K CB -0.837 31.685 32.500 0.037 0.000 0.686 85 K HN 0.887 nan 8.250 nan 0.000 0.815 86 D N 2.018 122.450 120.400 0.054 0.000 2.340 86 D HA 0.047 4.687 4.640 -0.000 0.000 0.220 86 D C -0.237 176.110 176.300 0.079 0.000 1.039 86 D CA 0.660 54.695 54.000 0.058 0.000 0.866 86 D CB -0.049 40.784 40.800 0.056 0.000 0.913 86 D HN 0.401 nan 8.370 nan 0.000 0.523 87 E N -0.049 120.218 120.200 0.112 0.000 2.199 87 E HA 0.362 4.712 4.350 -0.000 0.000 0.269 87 E C -1.108 175.590 176.600 0.163 0.000 0.899 87 E CA -1.253 55.254 56.400 0.178 0.000 0.772 87 E CB 2.309 32.223 29.700 0.356 0.000 1.155 87 E HN -0.025 nan 8.360 nan 0.000 0.408 88 L N 3.729 125.037 121.223 0.141 0.000 2.278 88 L HA 0.269 4.609 4.340 -0.000 0.000 0.287 88 L C -1.432 175.548 176.870 0.184 0.000 1.072 88 L CA -0.263 54.640 54.840 0.104 0.000 0.819 88 L CB -0.069 42.020 42.059 0.051 0.000 1.176 88 L HN 0.468 nan 8.230 nan 0.000 0.435 89 W N 6.827 127.935 121.300 -0.320 0.000 2.331 89 W HA 0.458 5.118 4.660 -0.000 0.000 0.306 89 W C -0.695 175.550 176.519 -0.456 0.000 1.162 89 W CA -0.800 56.272 57.345 -0.456 0.000 1.232 89 W CB 0.609 29.585 29.460 -0.806 0.000 1.235 89 W HN 0.312 nan 8.180 nan 0.000 0.479 90 L N 4.915 126.071 121.223 -0.112 0.000 2.265 90 L HA 0.439 4.779 4.340 -0.000 0.000 0.289 90 L C -0.185 176.597 176.870 -0.148 0.000 1.033 90 L CA -1.041 53.758 54.840 -0.068 0.000 0.814 90 L CB 0.677 42.745 42.059 0.015 0.000 1.203 90 L HN -0.064 nan 8.230 nan 0.000 0.423 91 V N 5.330 125.118 119.914 -0.210 0.000 2.383 91 V HA 0.504 4.624 4.120 -0.000 0.000 0.275 91 V C 0.300 176.197 176.094 -0.328 0.000 1.036 91 V CA -0.333 61.828 62.300 -0.233 0.000 0.889 91 V CB 1.190 32.887 31.823 -0.209 0.000 0.985 91 V HN 0.831 nan 8.190 nan 0.000 0.459 92 M N 2.362 121.778 119.600 -0.307 0.000 2.716 92 M HA 0.634 5.114 4.480 -0.000 0.000 0.278 92 M C -0.642 175.356 176.300 -0.504 0.000 1.281 92 M CA -1.086 53.885 55.300 -0.549 0.000 0.814 92 M CB 2.030 34.471 32.600 -0.264 0.000 1.719 92 M HN 0.312 nan 8.290 nan 0.000 0.457 93 K N 1.318 121.324 120.400 -0.657 0.000 2.448 93 K HA 0.204 4.524 4.320 -0.000 0.000 0.278 93 K C -1.186 175.383 176.600 -0.051 0.000 1.009 93 K CA -0.342 55.817 56.287 -0.214 0.000 0.995 93 K CB 0.586 32.992 32.500 -0.157 0.000 0.917 93 K HN 0.668 nan 8.250 nan 0.000 0.481 94 L N 6.094 127.351 121.223 0.055 0.000 2.313 94 L HA 0.188 4.527 4.340 -0.000 0.000 0.282 94 L C -1.104 175.793 176.870 0.045 0.000 1.092 94 L CA 0.015 54.885 54.840 0.050 0.000 0.831 94 L CB 0.617 42.727 42.059 0.085 0.000 1.159 94 L HN 0.492 nan 8.230 nan 0.000 0.442 95 L N 5.559 126.798 121.223 0.026 0.000 2.445 95 L HA 0.295 4.635 4.340 -0.000 0.000 0.252 95 L C 1.338 178.222 176.870 0.024 0.000 1.105 95 L CA 0.063 54.919 54.840 0.027 0.000 0.943 95 L CB 0.250 42.321 42.059 0.021 0.000 1.277 95 L HN 0.870 nan 8.230 nan 0.000 0.465 96 S N -0.039 115.678 115.700 0.028 0.000 2.423 96 S HA -0.111 4.359 4.470 -0.000 0.000 0.231 96 S C 1.938 176.547 174.600 0.014 0.000 1.014 96 S CA 0.840 59.053 58.200 0.021 0.000 0.965 96 S CB -0.176 63.039 63.200 0.026 0.000 0.785 96 S HN 0.633 nan 8.310 nan 0.000 0.495 97 G N 1.677 110.487 108.800 0.018 0.000 2.537 97 G HA2 0.284 4.244 3.960 -0.000 0.000 0.220 97 G HA3 0.284 4.244 3.960 -0.000 0.000 0.220 97 G C 1.006 175.914 174.900 0.012 0.000 1.111 97 G CA 0.513 45.622 45.100 0.015 0.000 0.748 97 G HN 1.134 nan 8.290 nan 0.000 0.564 98 G N -0.833 107.975 108.800 0.013 0.000 2.539 98 G HA2 0.042 4.002 3.960 -0.000 0.000 0.256 98 G HA3 0.042 4.002 3.960 -0.000 0.000 0.256 98 G C 0.290 175.201 174.900 0.017 0.000 1.233 98 G CA 0.706 45.812 45.100 0.011 0.000 0.936 98 G HN 1.718 nan 8.290 nan 0.000 0.571 99 S N -1.867 113.843 115.700 0.017 0.000 2.689 99 S HA 0.685 5.155 4.470 -0.000 0.000 0.306 99 S C 1.172 175.787 174.600 0.025 0.000 1.104 99 S CA 0.301 58.515 58.200 0.023 0.000 0.973 99 S CB 1.842 65.056 63.200 0.023 0.000 1.121 99 S HN 1.547 nan 8.310 nan 0.000 0.523 100 V N 1.329 121.260 119.914 0.028 0.000 2.490 100 V HA -0.116 4.004 4.120 -0.000 0.000 0.250 100 V C 2.296 178.404 176.094 0.023 0.000 1.061 100 V CA 1.726 64.043 62.300 0.029 0.000 1.064 100 V CB -0.995 30.846 31.823 0.031 0.000 0.670 100 V HN 0.808 nan 8.190 nan 0.000 0.461 101 L N -0.259 120.975 121.223 0.018 0.000 2.046 101 L HA -0.192 4.148 4.340 -0.000 0.000 0.208 101 L C 2.435 179.313 176.870 0.013 0.000 1.077 101 L CA 1.849 56.695 54.840 0.010 0.000 0.747 101 L CB -0.520 41.545 42.059 0.010 0.000 0.896 101 L HN 0.368 nan 8.230 nan 0.000 0.432 102 D N 0.156 120.566 120.400 0.015 0.000 2.133 102 D HA -0.243 4.397 4.640 -0.000 0.000 0.195 102 D C 2.158 178.483 176.300 0.041 0.000 0.997 102 D CA 1.572 55.581 54.000 0.015 0.000 0.840 102 D CB -0.139 40.663 40.800 0.004 0.000 0.947 102 D HN 0.406 nan 8.370 nan 0.000 0.452 103 I N 0.621 121.221 120.570 0.050 0.000 2.163 103 I HA -0.224 3.946 4.170 -0.000 0.000 0.240 103 I C 2.503 178.665 176.117 0.074 0.000 1.081 103 I CA 0.631 61.979 61.300 0.081 0.000 1.353 103 I CB -0.180 37.856 38.000 0.061 0.000 1.054 103 I HN -0.046 nan 8.210 nan 0.000 0.407 104 I N 0.887 121.479 120.570 0.036 0.000 2.113 104 I HA -0.371 3.799 4.170 -0.000 0.000 0.242 104 I C 2.523 178.640 176.117 -0.000 0.000 1.064 104 I CA 1.768 63.073 61.300 0.009 0.000 1.320 104 I CB -0.468 37.524 38.000 -0.013 0.000 1.028 104 I HN 0.214 nan 8.210 nan 0.000 0.406 105 K N -0.697 119.710 120.400 0.011 0.000 2.097 105 K HA -0.240 4.080 4.320 -0.000 0.000 0.206 105 K C 2.208 178.846 176.600 0.063 0.000 1.049 105 K CA 1.327 57.618 56.287 0.007 0.000 0.933 105 K CB -0.325 32.180 32.500 0.008 0.000 0.717 105 K HN 0.306 nan 8.250 nan 0.000 0.442 106 H N 1.355 120.410 119.070 -0.025 0.000 2.321 106 H HA -0.031 4.525 4.556 -0.000 0.000 0.300 106 H C 1.779 177.100 175.328 -0.011 0.000 1.087 106 H CA 1.554 57.594 56.048 -0.014 0.000 1.319 106 H CB -0.242 29.518 29.762 -0.004 0.000 1.379 106 H HN 0.073 nan 8.280 nan 0.000 0.501 107 I N -0.669 119.894 120.570 -0.012 0.000 2.179 107 I HA -0.262 3.908 4.170 -0.000 0.000 0.242 107 I C 2.458 178.553 176.117 -0.037 0.000 1.088 107 I CA 1.144 62.404 61.300 -0.068 0.000 1.357 107 I CB -0.286 37.706 38.000 -0.013 0.000 1.051 107 I HN 0.109 nan 8.210 nan 0.000 0.409 108 V N 1.129 120.984 119.914 -0.099 0.000 2.287 108 V HA -0.326 3.794 4.120 -0.000 0.000 0.248 108 V C 2.759 178.754 176.094 -0.165 0.000 1.053 108 V CA 2.065 64.177 62.300 -0.315 0.000 1.027 108 V CB -1.136 30.453 31.823 -0.390 0.000 0.646 108 V HN 0.514 nan 8.190 nan 0.000 0.447 109 A N -0.157 122.625 122.820 -0.063 0.000 1.908 109 A HA -0.282 4.038 4.320 -0.000 0.000 0.218 109 A C 2.225 179.817 177.584 0.013 0.000 1.181 109 A CA 2.220 54.256 52.037 -0.002 0.000 0.627 109 A CB -0.488 18.549 19.000 0.062 0.000 0.818 109 A HN 0.564 nan 8.150 nan 0.000 0.445 110 K N -1.598 118.794 120.400 -0.014 0.000 2.365 110 K HA 0.171 4.491 4.320 -0.000 0.000 0.199 110 K C 1.048 177.668 176.600 0.032 0.000 1.045 110 K CA 0.582 56.857 56.287 -0.021 0.000 0.962 110 K CB -0.170 32.260 32.500 -0.116 0.000 0.759 110 K HN 0.753 nan 8.250 nan 0.000 0.469 111 G N 1.924 110.787 108.800 0.104 0.000 2.160 111 G HA2 -0.309 3.651 3.960 -0.000 0.000 0.244 111 G HA3 -0.309 3.651 3.960 -0.000 0.000 0.244 111 G C 0.225 175.218 174.900 0.155 0.000 1.022 111 G CA 0.451 45.676 45.100 0.209 0.000 0.741 111 G HN 0.495 nan 8.290 nan 0.000 0.508 112 E N 0.305 120.605 120.200 0.167 0.000 2.499 112 E HA 0.076 4.426 4.350 -0.000 0.000 0.199 112 E C 1.536 178.181 176.600 0.074 0.000 1.016 112 E CA 0.063 56.497 56.400 0.057 0.000 0.933 112 E CB -0.061 29.642 29.700 0.004 0.000 1.050 112 E HN 0.762 nan 8.360 nan 0.000 0.462 113 H N -0.595 118.461 119.070 -0.023 0.000 2.549 113 H HA 0.244 4.800 4.556 -0.000 0.000 0.279 113 H C 0.815 176.137 175.328 -0.011 0.000 1.018 113 H CA -0.277 55.761 56.048 -0.018 0.000 1.175 113 H CB 0.132 29.877 29.762 -0.028 0.000 1.485 113 H HN 0.062 nan 8.280 nan 0.000 0.543 114 K N 0.604 120.778 120.400 -0.376 0.000 2.366 114 K HA 0.093 4.412 4.320 -0.000 0.000 0.198 114 K C 0.806 177.335 176.600 -0.118 0.000 1.044 114 K CA 0.648 56.743 56.287 -0.320 0.000 0.973 114 K CB 0.475 32.797 32.500 -0.296 0.000 0.767 114 K HN 0.027 nan 8.250 nan 0.000 0.475 115 S N 0.281 115.951 115.700 -0.050 0.000 2.601 115 S HA 0.277 4.747 4.470 -0.000 0.000 0.244 115 S C -0.052 174.615 174.600 0.112 0.000 1.001 115 S CA 0.026 58.239 58.200 0.022 0.000 0.984 115 S CB 1.120 64.330 63.200 0.018 0.000 0.842 115 S HN 0.534 nan 8.310 nan 0.000 0.474 116 G N 0.001 108.846 108.800 0.075 0.000 2.459 116 G HA2 -0.012 3.948 3.960 -0.000 0.000 0.685 116 G HA3 -0.012 3.948 3.960 -0.000 0.000 0.685 116 G C -0.102 174.864 174.900 0.109 0.000 1.303 116 G CA -0.562 44.606 45.100 0.112 0.000 0.907 116 G HN 0.017 nan 8.290 nan 0.000 0.632 117 V N 0.566 120.531 119.914 0.086 0.000 2.523 117 V HA 0.374 4.494 4.120 -0.000 0.000 0.226 117 V C 1.561 177.706 176.094 0.085 0.000 1.107 117 V CA 0.949 63.294 62.300 0.076 0.000 1.121 117 V CB -0.726 31.118 31.823 0.035 0.000 0.753 117 V HN 0.624 nan 8.190 nan 0.000 0.497 118 L N 1.892 123.166 121.223 0.086 0.000 2.334 118 L HA 0.373 4.713 4.340 -0.000 0.000 0.277 118 L C -0.367 176.565 176.870 0.104 0.000 1.075 118 L CA -0.719 54.165 54.840 0.073 0.000 0.804 118 L CB 0.917 43.008 42.059 0.054 0.000 1.174 118 L HN 0.521 nan 8.230 nan 0.000 0.438 119 D N 0.491 120.898 120.400 0.012 0.000 2.360 119 D HA 0.006 4.646 4.640 -0.000 0.000 0.242 119 D C 0.728 176.949 176.300 -0.132 0.000 1.184 119 D CA -0.395 53.541 54.000 -0.106 0.000 0.930 119 D CB 0.758 41.478 40.800 -0.132 0.000 1.161 119 D HN 0.523 nan 8.370 nan 0.000 0.447 120 E N -0.167 119.866 120.200 -0.278 0.000 2.097 120 E HA -0.265 4.084 4.350 -0.000 0.000 0.196 120 E C 1.908 178.418 176.600 -0.151 0.000 1.000 120 E CA 1.824 58.104 56.400 -0.200 0.000 0.804 120 E CB -0.107 29.469 29.700 -0.207 0.000 0.740 120 E HN 0.641 nan 8.360 nan 0.000 0.454 121 S N 0.116 115.721 115.700 -0.157 0.000 2.368 121 S HA -0.171 4.299 4.470 -0.000 0.000 0.224 121 S C 2.213 176.768 174.600 -0.074 0.000 1.029 121 S CA 1.720 59.835 58.200 -0.141 0.000 0.988 121 S CB -0.428 62.706 63.200 -0.110 0.000 0.838 121 S HN 0.321 nan 8.310 nan 0.000 0.462 122 T N 0.858 115.387 114.554 -0.041 0.000 2.904 122 T HA 0.131 4.481 4.350 -0.000 0.000 0.267 122 T C 1.758 176.488 174.700 0.050 0.000 1.059 122 T CA 1.000 63.103 62.100 0.006 0.000 1.137 122 T CB -0.681 68.192 68.868 0.008 0.000 0.879 122 T HN 0.484 nan 8.240 nan 0.000 0.467 123 I N 1.575 122.184 120.570 0.065 0.000 2.226 123 I HA -0.065 4.105 4.170 -0.000 0.000 0.245 123 I C 3.106 179.380 176.117 0.262 0.000 1.100 123 I CA 1.238 62.632 61.300 0.156 0.000 1.374 123 I CB -0.563 37.530 38.000 0.156 0.000 1.057 123 I HN 0.345 nan 8.210 nan 0.000 0.413 124 A N 0.312 123.215 122.820 0.138 0.000 1.902 124 A HA -0.196 4.124 4.320 -0.000 0.000 0.217 124 A C 2.387 180.117 177.584 0.244 0.000 1.181 124 A CA 2.418 54.505 52.037 0.082 0.000 0.623 124 A CB -1.074 17.613 19.000 -0.520 0.000 0.818 124 A HN 0.391 nan 8.150 nan 0.000 0.443 125 T N 0.326 114.949 114.554 0.116 0.000 2.674 125 T HA -0.100 4.250 4.350 -0.000 0.000 0.265 125 T C 1.830 176.613 174.700 0.137 0.000 1.039 125 T CA 1.579 63.742 62.100 0.105 0.000 1.150 125 T CB -0.398 68.500 68.868 0.050 0.000 0.864 125 T HN 0.415 nan 8.240 nan 0.000 0.427 126 I N 0.611 121.268 120.570 0.145 0.000 2.142 126 I HA -0.115 4.055 4.170 -0.000 0.000 0.240 126 I C 2.315 178.547 176.117 0.192 0.000 1.078 126 I CA 1.275 62.659 61.300 0.139 0.000 1.343 126 I CB -0.315 37.753 38.000 0.113 0.000 1.046 126 I HN 0.173 nan 8.210 nan 0.000 0.405 127 L N 0.012 121.419 121.223 0.306 0.000 2.217 127 L HA -0.154 4.186 4.340 -0.000 0.000 0.211 127 L C 2.695 179.769 176.870 0.339 0.000 1.107 127 L CA 0.858 55.962 54.840 0.440 0.000 0.783 127 L CB -0.504 41.916 42.059 0.602 0.000 0.919 127 L HN 0.227 nan 8.230 nan 0.000 0.442 128 R N 0.289 120.926 120.500 0.228 0.000 2.096 128 R HA -0.193 4.147 4.340 -0.000 0.000 0.240 128 R C 2.218 178.502 176.300 -0.025 0.000 1.139 128 R CA 1.554 57.623 56.100 -0.051 0.000 0.952 128 R CB 0.049 30.404 30.300 0.092 0.000 0.854 128 R HN 0.273 nan 8.270 nan 0.000 0.436 129 E N -0.133 120.100 120.200 0.055 0.000 2.106 129 E HA -0.133 4.216 4.350 -0.000 0.000 0.192 129 E C 2.094 178.720 176.600 0.044 0.000 0.984 129 E CA 1.112 57.541 56.400 0.050 0.000 0.806 129 E CB -0.233 29.504 29.700 0.063 0.000 0.750 129 E HN 0.223 nan 8.360 nan 0.000 0.458 130 V N 1.719 121.682 119.914 0.082 0.000 2.343 130 V HA -0.228 3.892 4.120 -0.000 0.000 0.247 130 V C 2.551 178.632 176.094 -0.023 0.000 1.051 130 V CA 1.298 63.648 62.300 0.083 0.000 1.036 130 V CB -0.534 31.423 31.823 0.224 0.000 0.654 130 V HN 0.198 nan 8.190 nan 0.000 0.451 131 L N -0.293 120.868 121.223 -0.103 0.000 2.079 131 L HA -0.167 4.173 4.340 -0.000 0.000 0.210 131 L C 2.782 179.517 176.870 -0.224 0.000 1.081 131 L CA 1.422 56.081 54.840 -0.302 0.000 0.752 131 L CB -0.630 41.140 42.059 -0.482 0.000 0.896 131 L HN 0.391 nan 8.230 nan 0.000 0.433 132 E N 0.056 120.173 120.200 -0.138 0.000 2.077 132 E HA -0.173 4.177 4.350 -0.000 0.000 0.193 132 E C 2.172 178.644 176.600 -0.213 0.000 0.989 132 E CA 1.429 57.776 56.400 -0.089 0.000 0.800 132 E CB -0.405 29.325 29.700 0.050 0.000 0.746 132 E HN 0.548 nan 8.360 nan 0.000 0.452 133 G N 1.448 110.137 108.800 -0.185 0.000 2.402 133 G HA2 -0.192 3.768 3.960 -0.000 0.000 0.216 133 G HA3 -0.192 3.768 3.960 -0.000 0.000 0.216 133 G C 1.758 176.469 174.900 -0.315 0.000 1.162 133 G CA 0.360 45.282 45.100 -0.297 0.000 0.777 133 G HN 0.120 nan 8.290 nan 0.000 0.539 134 L N 0.196 121.234 121.223 -0.308 0.000 2.056 134 L HA -0.037 4.303 4.340 -0.000 0.000 0.207 134 L C 2.799 179.286 176.870 -0.639 0.000 1.078 134 L CA 1.435 55.974 54.840 -0.501 0.000 0.749 134 L CB -0.363 41.453 42.059 -0.406 0.000 0.901 134 L HN 0.379 nan 8.230 nan 0.000 0.433 135 E N -0.043 119.934 120.200 -0.371 0.000 2.110 135 E HA -0.298 4.052 4.350 -0.000 0.000 0.193 135 E C 2.198 178.651 176.600 -0.246 0.000 0.988 135 E CA 1.443 57.690 56.400 -0.255 0.000 0.804 135 E CB -0.186 29.416 29.700 -0.163 0.000 0.745 135 E HN 0.506 nan 8.360 nan 0.000 0.458 136 Y N 1.251 121.301 120.300 -0.416 0.000 2.145 136 Y HA -0.174 4.376 4.550 -0.000 0.000 0.286 136 Y C 2.016 177.725 175.900 -0.319 0.000 1.145 136 Y CA 1.645 59.512 58.100 -0.388 0.000 1.148 136 Y CB -0.270 37.801 38.460 -0.648 0.000 0.981 136 Y HN 0.001 nan 8.280 nan 0.000 0.507 137 L N -0.643 120.321 121.223 -0.432 0.000 2.046 137 L HA -0.254 4.086 4.340 -0.000 0.000 0.208 137 L C 2.417 179.132 176.870 -0.258 0.000 1.077 137 L CA 1.898 56.477 54.840 -0.435 0.000 0.747 137 L CB -0.784 41.075 42.059 -0.334 0.000 0.896 137 L HN 0.382 nan 8.230 nan 0.000 0.432 138 H N -0.388 118.519 119.070 -0.272 0.000 2.395 138 H HA -0.101 4.455 4.556 -0.000 0.000 0.299 138 H C 2.146 177.231 175.328 -0.405 0.000 1.070 138 H CA 0.650 56.500 56.048 -0.330 0.000 1.356 138 H CB 0.184 29.702 29.762 -0.406 0.000 1.401 138 H HN 0.215 nan 8.280 nan 0.000 0.524 139 K N 0.541 120.791 120.400 -0.250 0.000 2.211 139 K HA -0.102 4.218 4.320 -0.000 0.000 0.204 139 K C 0.947 177.403 176.600 -0.241 0.000 1.047 139 K CA 0.862 57.002 56.287 -0.245 0.000 0.935 139 K CB 0.093 32.459 32.500 -0.223 0.000 0.728 139 K HN 0.328 nan 8.250 nan 0.000 0.452 140 N N -0.416 118.106 118.700 -0.298 0.000 2.235 140 N HA 0.030 4.769 4.740 -0.000 0.000 0.209 140 N C 0.458 175.865 175.510 -0.172 0.000 1.122 140 N CA 0.640 53.521 53.050 -0.281 0.000 0.845 140 N CB 1.412 39.611 38.487 -0.481 0.000 1.004 140 N HN 0.317 nan 8.380 nan 0.000 0.499 141 G N 0.903 109.624 108.800 -0.132 0.000 2.153 141 G HA2 -0.236 3.724 3.960 -0.000 0.000 0.252 141 G HA3 -0.236 3.724 3.960 -0.000 0.000 0.252 141 G C 0.029 174.933 174.900 0.006 0.000 0.994 141 G CA 0.127 45.192 45.100 -0.058 0.000 0.698 141 G HN 0.210 nan 8.290 nan 0.000 0.521 142 Q N -0.661 119.155 119.800 0.027 0.000 2.215 142 Q HA 0.807 5.146 4.340 -0.000 0.000 0.256 142 Q C 0.456 176.623 176.000 0.280 0.000 0.972 142 Q CA -0.439 55.451 55.803 0.144 0.000 0.889 142 Q CB 1.715 30.501 28.738 0.080 0.000 1.281 142 Q HN 0.477 nan 8.270 nan 0.000 0.456 143 I N 0.623 121.407 120.570 0.357 0.000 2.608 143 I HA 0.194 4.364 4.170 -0.000 0.000 0.295 143 I C 1.162 177.579 176.117 0.501 0.000 1.049 143 I CA -0.634 60.927 61.300 0.434 0.000 1.063 143 I CB 2.085 40.285 38.000 0.334 0.000 1.248 143 I HN 0.654 nan 8.210 nan 0.000 0.424 144 H N 5.225 124.551 119.070 0.427 0.000 2.294 144 H HA 0.130 4.686 4.556 -0.000 0.000 0.306 144 H C 0.944 176.457 175.328 0.309 0.000 1.065 144 H CA 1.964 58.257 56.048 0.409 0.000 1.343 144 H CB 0.509 30.454 29.762 0.306 0.000 1.396 144 H HN 0.653 nan 8.280 nan 0.000 0.506 145 R N -1.040 119.721 120.500 0.434 0.000 3.198 145 R HA -0.147 4.193 4.340 -0.000 0.000 0.451 145 R C -0.537 175.935 176.300 0.288 0.000 0.521 145 R CA 1.185 57.464 56.100 0.299 0.000 1.453 145 R CB -1.371 29.061 30.300 0.220 0.000 2.060 145 R HN 0.325 nan 8.270 nan 0.000 0.347 146 D N 0.627 121.324 120.400 0.495 0.000 2.997 146 D HA 0.211 4.851 4.640 -0.000 0.000 0.362 146 D C -0.968 175.554 176.300 0.370 0.000 1.298 146 D CA -0.096 54.123 54.000 0.365 0.000 0.756 146 D CB 0.861 41.808 40.800 0.245 0.000 1.216 146 D HN -0.014 nan 8.370 nan 0.000 0.496 147 V N 2.516 122.585 119.914 0.258 0.000 2.455 147 V HA 0.403 4.523 4.120 -0.000 0.000 0.273 147 V C 0.363 176.516 176.094 0.098 0.000 1.045 147 V CA 0.222 62.573 62.300 0.085 0.000 0.976 147 V CB 0.624 32.513 31.823 0.110 0.000 0.993 147 V HN 0.344 nan 8.190 nan 0.000 0.475 148 K N 3.402 123.837 120.400 0.059 0.000 2.658 148 K HA 0.729 5.049 4.320 -0.000 0.000 0.293 148 K C 0.491 177.107 176.600 0.026 0.000 1.026 148 K CA -0.301 56.012 56.287 0.044 0.000 0.871 148 K CB 1.300 33.838 32.500 0.064 0.000 1.524 148 K HN 0.303 nan 8.250 nan 0.000 0.400 149 A N 0.807 123.634 122.820 0.012 0.000 1.940 149 A HA -0.079 4.241 4.320 -0.000 0.000 0.219 149 A C 1.980 179.578 177.584 0.023 0.000 1.176 149 A CA 2.175 54.218 52.037 0.011 0.000 0.631 149 A CB -1.491 17.508 19.000 -0.001 0.000 0.814 149 A HN 0.877 nan 8.150 nan 0.000 0.446 150 G N -1.010 107.807 108.800 0.029 0.000 2.535 150 G HA2 -0.162 3.798 3.960 -0.000 0.000 0.218 150 G HA3 -0.162 3.798 3.960 -0.000 0.000 0.218 150 G C 1.018 175.945 174.900 0.045 0.000 1.122 150 G CA 0.895 46.015 45.100 0.033 0.000 0.769 150 G HN 0.511 nan 8.290 nan 0.000 0.549 151 N N -0.114 118.618 118.700 0.055 0.000 2.214 151 N HA 0.212 4.952 4.740 -0.000 0.000 0.214 151 N C -0.186 175.354 175.510 0.051 0.000 1.132 151 N CA -0.094 53.000 53.050 0.074 0.000 0.856 151 N CB 0.697 39.255 38.487 0.118 0.000 1.020 151 N HN 0.239 nan 8.380 nan 0.000 0.509 152 I N 1.749 122.342 120.570 0.039 0.000 2.330 152 I HA 0.255 4.425 4.170 -0.000 0.000 0.286 152 I C -0.184 175.956 176.117 0.038 0.000 1.025 152 I CA -0.362 60.961 61.300 0.037 0.000 1.197 152 I CB 1.052 39.075 38.000 0.038 0.000 1.358 152 I HN -0.297 nan 8.210 nan 0.000 0.467 153 L N 6.855 128.102 121.223 0.039 0.000 2.344 153 L HA 0.611 4.951 4.340 -0.000 0.000 0.272 153 L C -0.524 176.365 176.870 0.033 0.000 1.035 153 L CA -0.850 54.010 54.840 0.034 0.000 0.807 153 L CB 1.650 43.728 42.059 0.032 0.000 1.237 153 L HN 0.442 nan 8.230 nan 0.000 0.442 154 L N 1.377 122.617 121.223 0.029 0.000 2.356 154 L HA 0.546 4.886 4.340 -0.000 0.000 0.277 154 L C 0.369 177.255 176.870 0.027 0.000 0.996 154 L CA -0.545 54.313 54.840 0.030 0.000 0.822 154 L CB 1.820 43.897 42.059 0.030 0.000 1.256 154 L HN 0.629 nan 8.230 nan 0.000 0.413 155 G N 0.559 109.375 108.800 0.027 0.000 2.476 155 G HA2 0.178 4.137 3.960 -0.000 0.000 0.269 155 G HA3 0.178 4.137 3.960 -0.000 0.000 0.269 155 G C 0.769 175.685 174.900 0.027 0.000 1.195 155 G CA -0.222 44.894 45.100 0.028 0.000 0.843 155 G HN 0.909 nan 8.290 nan 0.000 0.545 156 E N 0.651 120.868 120.200 0.028 0.000 2.169 156 E HA -0.289 4.061 4.350 -0.000 0.000 0.202 156 E C 1.425 178.039 176.600 0.023 0.000 1.016 156 E CA 1.952 58.367 56.400 0.026 0.000 0.817 156 E CB -0.047 29.669 29.700 0.028 0.000 0.736 156 E HN 0.535 nan 8.360 nan 0.000 0.462 157 D N -0.974 119.440 120.400 0.023 0.000 2.363 157 D HA 0.020 4.660 4.640 -0.000 0.000 0.226 157 D C 1.385 177.696 176.300 0.018 0.000 1.020 157 D CA 0.853 54.865 54.000 0.020 0.000 0.892 157 D CB 0.250 41.061 40.800 0.019 0.000 0.900 157 D HN 0.465 nan 8.370 nan 0.000 0.531 158 G N 0.247 109.059 108.800 0.020 0.000 2.194 158 G HA2 -0.282 3.678 3.960 -0.000 0.000 0.236 158 G HA3 -0.282 3.678 3.960 -0.000 0.000 0.236 158 G C 0.395 175.308 174.900 0.022 0.000 0.987 158 G CA 0.253 45.365 45.100 0.020 0.000 0.635 158 G HN 0.777 nan 8.290 nan 0.000 0.520 159 S N -0.411 115.301 115.700 0.020 0.000 2.568 159 S HA 0.546 5.016 4.470 -0.000 0.000 0.282 159 S C 0.115 174.731 174.600 0.027 0.000 1.338 159 S CA 0.119 58.331 58.200 0.019 0.000 1.045 159 S CB 2.283 65.492 63.200 0.014 0.000 0.873 159 S HN 1.147 nan 8.310 nan 0.000 0.516 160 V N 3.657 123.589 119.914 0.031 0.000 2.409 160 V HA 0.456 4.576 4.120 -0.000 0.000 0.291 160 V C -0.339 175.780 176.094 0.042 0.000 1.020 160 V CA -0.566 61.758 62.300 0.041 0.000 0.848 160 V CB 1.052 32.906 31.823 0.052 0.000 0.990 160 V HN 0.975 nan 8.190 nan 0.000 0.430 161 Q N 4.680 124.505 119.800 0.042 0.000 2.331 161 Q HA 0.630 4.970 4.340 -0.000 0.000 0.272 161 Q C -1.240 174.789 176.000 0.048 0.000 1.062 161 Q CA -0.730 55.100 55.803 0.045 0.000 0.806 161 Q CB 3.157 31.918 28.738 0.038 0.000 1.312 161 Q HN 0.634 nan 8.270 nan 0.000 0.431 162 I N 1.748 122.348 120.570 0.051 0.000 2.395 162 I HA 0.459 4.629 4.170 -0.000 0.000 0.289 162 I C 0.169 176.361 176.117 0.124 0.000 1.023 162 I CA -0.350 60.977 61.300 0.046 0.000 1.350 162 I CB 1.099 39.085 38.000 -0.024 0.000 1.409 162 I HN 0.631 nan 8.210 nan 0.000 0.507 163 A N 3.724 126.634 122.820 0.150 0.000 2.256 163 A HA 0.551 4.870 4.320 -0.000 0.000 0.318 163 A C 0.280 178.066 177.584 0.337 0.000 1.103 163 A CA -0.273 51.876 52.037 0.186 0.000 0.860 163 A CB 0.593 19.660 19.000 0.113 0.000 1.182 163 A HN 0.840 nan 8.150 nan 0.000 0.501 164 D N -2.171 118.366 120.400 0.228 0.000 3.070 164 D HA -0.161 4.479 4.640 -0.000 0.000 0.210 164 D C -0.221 176.080 176.300 0.002 0.000 1.103 164 D CA 1.301 55.379 54.000 0.131 0.000 0.980 164 D CB -1.891 38.985 40.800 0.126 0.000 1.100 164 D HN 0.499 nan 8.370 nan 0.000 0.423 165 F N 0.983 120.911 119.950 -0.037 0.000 2.629 165 F HA 0.330 4.857 4.527 -0.000 0.000 0.377 165 F C 1.665 177.374 175.800 -0.152 0.000 1.101 165 F CA 2.049 59.942 58.000 -0.179 0.000 1.301 165 F CB 0.207 39.222 39.000 0.025 0.000 1.062 165 F HN 0.325 nan 8.300 nan 0.000 0.583 166 G N 4.003 112.026 108.800 -1.296 0.000 2.603 166 G HA2 -0.271 3.688 3.960 -0.000 0.000 0.245 166 G HA3 -0.271 3.688 3.960 -0.000 0.000 0.245 166 G C 0.591 175.234 174.900 -0.428 0.000 1.195 166 G CA -0.189 44.337 45.100 -0.956 0.000 0.953 166 G HN 0.918 nan 8.290 nan 0.000 0.566 167 V N 0.896 120.635 119.914 -0.291 0.000 2.252 167 V HA -0.202 3.918 4.120 -0.000 0.000 0.249 167 V C 3.120 179.215 176.094 0.002 0.000 1.056 167 V CA 3.473 65.714 62.300 -0.099 0.000 1.022 167 V CB -0.996 30.778 31.823 -0.081 0.000 0.641 167 V HN 0.765 nan 8.190 nan 0.000 0.445 168 S N -0.184 115.488 115.700 -0.048 0.000 2.368 168 S HA -0.139 4.331 4.470 -0.000 0.000 0.225 168 S C 2.178 176.771 174.600 -0.010 0.000 1.030 168 S CA 1.372 59.563 58.200 -0.015 0.000 0.999 168 S CB -0.495 62.698 63.200 -0.012 0.000 0.844 168 S HN 0.663 nan 8.310 nan 0.000 0.459 169 A N 0.912 123.698 122.820 -0.057 0.000 1.930 169 A HA -0.047 4.273 4.320 -0.000 0.000 0.217 169 A C 1.857 179.455 177.584 0.022 0.000 1.175 169 A CA 1.231 53.239 52.037 -0.048 0.000 0.627 169 A CB -0.825 18.044 19.000 -0.219 0.000 0.815 169 A HN 0.468 nan 8.150 nan 0.000 0.443 170 F N 0.787 120.662 119.950 -0.125 0.000 2.065 170 F HA -0.199 4.328 4.527 -0.000 0.000 0.298 170 F C 1.917 177.688 175.800 -0.047 0.000 1.112 170 F CA 2.031 59.981 58.000 -0.083 0.000 1.212 170 F CB -0.404 38.525 39.000 -0.118 0.000 0.975 170 F HN 0.152 nan 8.300 nan 0.000 0.476 171 L N -0.417 120.757 121.223 -0.082 0.000 2.109 171 L HA -0.085 4.255 4.340 -0.000 0.000 0.207 171 L C 2.746 179.536 176.870 -0.133 0.000 1.086 171 L CA 0.952 55.690 54.840 -0.171 0.000 0.760 171 L CB -1.246 40.790 42.059 -0.038 0.000 0.910 171 L HN 0.209 nan 8.230 nan 0.000 0.437 172 A N 0.168 122.949 122.820 -0.066 0.000 1.978 172 A HA -0.189 4.131 4.320 -0.000 0.000 0.220 172 A C 2.156 179.708 177.584 -0.053 0.000 1.170 172 A CA 2.182 54.196 52.037 -0.039 0.000 0.636 172 A CB -0.809 18.193 19.000 0.003 0.000 0.810 172 A HN 0.511 nan 8.150 nan 0.000 0.448 173 T N -5.288 109.219 114.554 -0.079 0.000 3.145 173 T HA 0.484 4.834 4.350 -0.000 0.000 0.255 173 T C 1.212 175.839 174.700 -0.122 0.000 1.039 173 T CA 0.889 62.947 62.100 -0.069 0.000 0.928 173 T CB 0.448 69.302 68.868 -0.024 0.000 1.029 173 T HN 1.579 nan 8.240 nan 0.000 0.554 174 G N 0.679 109.370 108.800 -0.182 0.000 2.397 174 G HA2 0.034 3.994 3.960 -0.000 0.000 0.211 174 G HA3 0.034 3.994 3.960 -0.000 0.000 0.211 174 G C 1.250 175.940 174.900 -0.350 0.000 1.077 174 G CA 0.533 45.513 45.100 -0.200 0.000 0.649 174 G HN 1.543 nan 8.290 nan 0.000 0.511 175 G N 0.772 109.229 108.800 -0.571 0.000 4.148 175 G HA2 -0.220 3.739 3.960 -0.000 0.000 0.221 175 G HA3 -0.220 3.739 3.960 -0.000 0.000 0.221 175 G C 0.484 175.185 174.900 -0.332 0.000 1.373 175 G CA 1.380 45.864 45.100 -1.028 0.000 0.940 175 G HN 1.994 nan 8.290 nan 0.000 0.610 186 F N 1.747 121.700 119.950 0.006 0.000 2.145 186 F HA -0.107 4.420 4.527 -0.000 0.000 0.508 186 F C -1.337 174.470 175.800 0.012 0.000 1.275 186 F CA -1.206 56.799 58.000 0.008 0.000 1.633 186 F CB -1.782 37.225 39.000 0.011 0.000 2.610 186 F HN 0.519 nan 8.300 nan 0.000 0.724 187 V N 5.910 125.908 119.914 0.140 0.000 2.732 187 V HA 0.883 5.003 4.120 -0.000 0.000 0.297 187 V C 1.082 177.334 176.094 0.263 0.000 1.060 187 V CA 0.305 62.652 62.300 0.077 0.000 1.038 187 V CB 0.513 32.374 31.823 0.063 0.000 1.003 187 V HN 2.164 nan 8.190 nan 0.000 0.481 188 G N 2.196 111.095 108.800 0.165 0.000 2.515 188 G HA2 -0.009 3.951 3.960 -0.000 0.000 0.686 188 G HA3 -0.009 3.951 3.960 -0.000 0.000 0.686 188 G C -0.433 174.642 174.900 0.291 0.000 1.274 188 G CA -0.324 44.921 45.100 0.241 0.000 0.874 188 G HN 0.889 nan 8.290 nan 0.000 0.631 189 T N 2.077 116.790 114.554 0.266 0.000 2.761 189 T HA 0.585 4.935 4.350 -0.000 0.000 0.296 189 T C -0.835 174.074 174.700 0.349 0.000 0.934 189 T CA -0.690 61.563 62.100 0.255 0.000 1.091 189 T CB 0.882 69.862 68.868 0.187 0.000 0.896 189 T HN 0.493 nan 8.240 nan 0.000 0.515 190 P HA 0.207 nan 4.420 nan 0.000 0.254 190 P C 1.045 178.458 177.300 0.188 0.000 1.631 190 P CA -0.232 63.055 63.100 0.311 0.000 0.861 190 P CB -0.767 31.145 31.700 0.354 0.000 1.663 191 C N -1.368 118.012 119.300 0.133 0.000 2.419 191 C HA -0.032 4.428 4.460 -0.000 0.000 0.281 191 C C 2.075 176.882 174.990 -0.305 0.000 1.336 191 C CA 0.462 59.332 59.018 -0.246 0.000 1.770 191 C CB -1.338 25.937 27.740 -0.774 0.000 1.929 191 C HN 0.505 nan 8.230 nan 0.000 0.509 192 W N -1.049 120.250 121.300 -0.001 0.000 3.220 192 W HA 0.358 5.018 4.660 -0.000 0.000 0.328 192 W C 0.977 177.481 176.519 -0.025 0.000 1.205 192 W CA -0.495 56.841 57.345 -0.015 0.000 1.773 192 W CB -0.343 29.104 29.460 -0.023 0.000 1.086 192 W HN 0.260 nan 8.180 nan 0.000 0.622 193 M N 1.626 121.328 119.600 0.169 0.000 2.238 193 M HA 0.339 4.819 4.480 -0.000 0.000 0.350 193 M C 0.645 176.973 176.300 0.048 0.000 1.321 193 M CA 0.175 55.525 55.300 0.082 0.000 1.097 193 M CB 0.791 33.425 32.600 0.056 0.000 1.713 193 M HN -0.134 nan 8.290 nan 0.000 0.455 194 A N 7.119 129.956 122.820 0.029 0.000 2.445 194 A HA 0.312 4.632 4.320 -0.000 0.000 0.242 194 A C -1.916 175.673 177.584 0.008 0.000 1.075 194 A CA -1.267 50.778 52.037 0.014 0.000 0.777 194 A CB -0.479 18.523 19.000 0.005 0.000 1.013 194 A HN 0.740 nan 8.150 nan 0.000 0.493 195 P HA -0.217 nan 4.420 nan 0.000 0.215 195 P C 1.267 178.564 177.300 -0.006 0.000 1.153 195 P CA 1.710 64.809 63.100 -0.003 0.000 0.853 195 P CB 0.011 31.704 31.700 -0.011 0.000 0.788 196 E N 0.105 120.297 120.200 -0.013 0.000 2.204 196 E HA -0.085 4.264 4.350 -0.000 0.000 0.194 196 E C 1.767 178.362 176.600 -0.009 0.000 0.989 196 E CA 1.148 57.537 56.400 -0.019 0.000 0.824 196 E CB -1.254 28.429 29.700 -0.028 0.000 0.756 196 E HN 0.106 nan 8.360 nan 0.000 0.477 197 V N 1.671 121.583 119.914 -0.003 0.000 2.407 197 V HA -0.188 3.932 4.120 -0.000 0.000 0.245 197 V C 2.696 178.805 176.094 0.024 0.000 1.041 197 V CA 1.821 64.122 62.300 0.003 0.000 1.040 197 V CB -0.539 31.278 31.823 -0.009 0.000 0.671 197 V HN 0.185 nan 8.190 nan 0.000 0.455 198 M N -0.114 119.506 119.600 0.032 0.000 2.108 198 M HA -0.219 4.261 4.480 -0.000 0.000 0.261 198 M C 2.271 178.596 176.300 0.042 0.000 1.066 198 M CA 2.036 57.367 55.300 0.053 0.000 1.107 198 M CB -0.543 32.084 32.600 0.045 0.000 1.356 198 M HN 0.311 nan 8.290 nan 0.000 0.406 199 E N 0.876 121.089 120.200 0.022 0.000 2.085 199 E HA -0.252 4.097 4.350 -0.000 0.000 0.194 199 E C 1.889 178.510 176.600 0.034 0.000 0.994 199 E CA 1.740 58.150 56.400 0.016 0.000 0.801 199 E CB -0.197 29.497 29.700 -0.009 0.000 0.743 199 E HN 0.549 nan 8.360 nan 0.000 0.453 200 Q N -0.553 119.266 119.800 0.031 0.000 2.119 200 Q HA -0.094 4.245 4.340 -0.000 0.000 0.201 200 Q C 2.095 178.129 176.000 0.057 0.000 0.972 200 Q CA 1.580 57.409 55.803 0.043 0.000 0.847 200 Q CB 0.037 28.791 28.738 0.026 0.000 0.903 200 Q HN 0.244 nan 8.270 nan 0.000 0.433 201 V N 1.943 121.897 119.914 0.066 0.000 2.295 201 V HA -0.205 3.915 4.120 -0.000 0.000 0.246 201 V C 1.614 177.747 176.094 0.065 0.000 1.049 201 V CA 1.887 64.242 62.300 0.092 0.000 1.024 201 V CB -0.804 31.113 31.823 0.157 0.000 0.648 201 V HN 0.463 nan 8.190 nan 0.000 0.447 202 R N 0.493 121.024 120.500 0.053 0.000 2.615 202 R HA 0.315 4.655 4.340 -0.000 0.000 0.270 202 R C 0.775 177.088 176.300 0.022 0.000 1.081 202 R CA 0.472 56.590 56.100 0.029 0.000 1.154 202 R CB 0.640 30.955 30.300 0.025 0.000 1.063 202 R HN 0.199 nan 8.270 nan 0.000 0.519 203 G N 0.863 109.656 108.800 -0.012 0.000 3.152 203 G HA2 0.220 4.180 3.960 -0.000 0.000 0.157 203 G HA3 0.220 4.180 3.960 -0.000 0.000 0.157 203 G C -0.792 174.140 174.900 0.053 0.000 1.786 203 G CA 0.126 45.202 45.100 -0.040 0.000 1.055 203 G HN 0.760 nan 8.290 nan 0.000 0.528 204 Y N -1.338 118.951 120.300 -0.019 0.000 2.677 204 Y HA 0.683 5.233 4.550 -0.000 0.000 0.334 204 Y C -1.041 174.837 175.900 -0.037 0.000 1.154 204 Y CA -1.084 56.989 58.100 -0.045 0.000 1.070 204 Y CB 1.354 39.783 38.460 -0.051 0.000 1.294 204 Y HN 0.629 nan 8.280 nan 0.000 0.475 205 D N -0.231 120.230 120.400 0.101 0.000 2.867 205 D HA 0.156 4.796 4.640 -0.000 0.000 0.308 205 D C 0.517 176.814 176.300 -0.005 0.000 1.202 205 D CA -0.644 53.355 54.000 -0.002 0.000 1.035 205 D CB -0.213 40.554 40.800 -0.054 0.000 1.427 205 D HN 0.585 nan 8.370 nan 0.000 0.570 206 F N -0.119 119.774 119.950 -0.096 0.000 2.287 206 F HA 0.022 4.549 4.527 -0.000 0.000 0.301 206 F C 1.564 177.225 175.800 -0.231 0.000 1.069 206 F CA 0.675 58.477 58.000 -0.331 0.000 1.372 206 F CB -0.722 37.770 39.000 -0.846 0.000 1.056 206 F HN -0.018 nan 8.300 nan 0.000 0.523 207 K N 1.493 121.389 120.400 -0.841 0.000 2.211 207 K HA -0.066 4.254 4.320 -0.000 0.000 0.204 207 K C 2.348 178.896 176.600 -0.086 0.000 1.047 207 K CA 1.125 57.124 56.287 -0.480 0.000 0.935 207 K CB -1.026 31.193 32.500 -0.469 0.000 0.728 207 K HN 0.489 nan 8.250 nan 0.000 0.452 208 A N 1.757 124.567 122.820 -0.018 0.000 1.978 208 A HA -0.191 4.128 4.320 -0.000 0.000 0.220 208 A C 1.708 179.397 177.584 0.175 0.000 1.170 208 A CA 1.827 53.894 52.037 0.050 0.000 0.636 208 A CB -0.304 18.681 19.000 -0.025 0.000 0.810 208 A HN 0.200 nan 8.150 nan 0.000 0.448 209 D N 0.069 120.608 120.400 0.232 0.000 2.178 209 D HA -0.114 4.525 4.640 -0.000 0.000 0.201 209 D C 1.852 178.351 176.300 0.332 0.000 0.980 209 D CA 0.891 55.091 54.000 0.333 0.000 0.842 209 D CB -0.199 40.899 40.800 0.497 0.000 0.948 209 D HN 0.392 nan 8.370 nan 0.000 0.472 210 I N 0.179 120.914 120.570 0.275 0.000 2.315 210 I HA -0.202 3.968 4.170 -0.000 0.000 0.248 210 I C 2.404 178.692 176.117 0.285 0.000 1.117 210 I CA 0.649 62.099 61.300 0.250 0.000 1.404 210 I CB -1.098 36.995 38.000 0.155 0.000 1.071 210 I HN 0.257 nan 8.210 nan 0.000 0.419 211 W N 2.589 123.946 121.300 0.095 0.000 2.354 211 W HA -0.219 4.441 4.660 -0.000 0.000 0.315 211 W C 2.588 179.159 176.519 0.087 0.000 1.206 211 W CA 1.977 59.361 57.345 0.065 0.000 1.290 211 W CB -0.524 28.945 29.460 0.016 0.000 1.152 211 W HN 0.096 nan 8.180 nan 0.000 0.489 212 S N 0.949 116.904 115.700 0.425 0.000 2.370 212 S HA -0.259 4.211 4.470 -0.000 0.000 0.226 212 S C 1.590 176.292 174.600 0.170 0.000 1.033 212 S CA 1.718 60.094 58.200 0.293 0.000 1.011 212 S CB -1.217 62.151 63.200 0.280 0.000 0.852 212 S HN 0.334 nan 8.310 nan 0.000 0.457 213 F N 2.539 122.536 119.950 0.077 0.000 2.087 213 F HA -0.168 4.359 4.527 -0.000 0.000 0.299 213 F C 2.353 178.133 175.800 -0.034 0.000 1.100 213 F CA 1.592 59.616 58.000 0.040 0.000 1.226 213 F CB -0.987 38.055 39.000 0.070 0.000 0.983 213 F HN 0.243 nan 8.300 nan 0.000 0.479 214 G N 0.591 109.374 108.800 -0.029 0.000 2.422 214 G HA2 -0.210 3.750 3.960 -0.000 0.000 0.218 214 G HA3 -0.210 3.750 3.960 -0.000 0.000 0.218 214 G C 1.647 176.329 174.900 -0.363 0.000 1.146 214 G CA 1.000 45.944 45.100 -0.261 0.000 0.769 214 G HN 0.391 nan 8.290 nan 0.000 0.547 215 I N 1.457 121.836 120.570 -0.317 0.000 2.252 215 I HA -0.110 4.060 4.170 -0.000 0.000 0.245 215 I C 2.846 178.857 176.117 -0.178 0.000 1.102 215 I CA 1.425 62.584 61.300 -0.233 0.000 1.385 215 I CB -1.511 36.435 38.000 -0.091 0.000 1.064 215 I HN 0.109 nan 8.210 nan 0.000 0.414 216 T N 1.545 115.995 114.554 -0.172 0.000 2.746 216 T HA -0.127 4.223 4.350 -0.000 0.000 0.267 216 T C 2.121 176.697 174.700 -0.208 0.000 1.039 216 T CA 1.524 63.522 62.100 -0.169 0.000 1.142 216 T CB -0.305 68.458 68.868 -0.174 0.000 0.866 216 T HN 0.457 nan 8.240 nan 0.000 0.444 217 A N 1.366 123.991 122.820 -0.324 0.000 1.883 217 A HA -0.088 4.232 4.320 -0.000 0.000 0.217 217 A C 2.299 179.828 177.584 -0.093 0.000 1.186 217 A CA 1.401 53.316 52.037 -0.203 0.000 0.624 217 A CB -0.870 17.915 19.000 -0.358 0.000 0.822 217 A HN 0.531 nan 8.150 nan 0.000 0.444 218 I N -0.662 119.782 120.570 -0.210 0.000 2.163 218 I HA -0.296 3.874 4.170 -0.000 0.000 0.243 218 I C 2.614 178.655 176.117 -0.126 0.000 1.085 218 I CA 1.960 63.149 61.300 -0.184 0.000 1.347 218 I CB -0.457 37.404 38.000 -0.232 0.000 1.044 218 I HN 0.584 nan 8.210 nan 0.000 0.408 219 E N 1.357 121.487 120.200 -0.117 0.000 2.118 219 E HA -0.226 4.124 4.350 -0.000 0.000 0.195 219 E C 2.341 178.899 176.600 -0.069 0.000 0.992 219 E CA 1.156 57.497 56.400 -0.098 0.000 0.804 219 E CB 0.031 29.684 29.700 -0.078 0.000 0.741 219 E HN 0.472 nan 8.360 nan 0.000 0.458 220 L N -0.020 121.179 121.223 -0.039 0.000 2.109 220 L HA -0.082 4.258 4.340 -0.000 0.000 0.207 220 L C 2.582 179.450 176.870 -0.003 0.000 1.086 220 L CA 1.054 55.893 54.840 -0.003 0.000 0.760 220 L CB -0.511 41.567 42.059 0.031 0.000 0.910 220 L HN 0.234 nan 8.230 nan 0.000 0.437 221 A N -0.106 122.697 122.820 -0.027 0.000 1.935 221 A HA -0.103 4.217 4.320 -0.000 0.000 0.214 221 A C 2.225 179.694 177.584 -0.192 0.000 1.178 221 A CA 1.685 53.627 52.037 -0.158 0.000 0.640 221 A CB -0.404 18.433 19.000 -0.273 0.000 0.825 221 A HN 0.466 nan 8.150 nan 0.000 0.447 222 T N -6.154 108.312 114.554 -0.147 0.000 2.985 222 T HA 0.450 4.800 4.350 -0.000 0.000 0.254 222 T C 1.374 176.014 174.700 -0.100 0.000 1.021 222 T CA 1.109 63.132 62.100 -0.129 0.000 0.957 222 T CB 0.666 69.447 68.868 -0.145 0.000 1.047 222 T HN 1.613 nan 8.240 nan 0.000 0.511 223 G N 1.068 109.804 108.800 -0.105 0.000 2.254 223 G HA2 0.190 4.149 3.960 -0.000 0.000 0.225 223 G HA3 0.190 4.149 3.960 -0.000 0.000 0.225 223 G C 0.213 175.006 174.900 -0.179 0.000 1.003 223 G CA -0.279 44.748 45.100 -0.121 0.000 0.622 223 G HN 1.438 nan 8.290 nan 0.000 0.507 224 A N -0.747 121.929 122.820 -0.240 0.000 2.609 224 A HA 1.022 5.342 4.320 -0.000 0.000 0.291 224 A C 0.106 177.570 177.584 -0.200 0.000 1.096 224 A CA 0.490 52.341 52.037 -0.310 0.000 0.684 224 A CB 0.751 19.278 19.000 -0.788 0.000 1.282 224 A HN 2.082 nan 8.150 nan 0.000 0.412 225 A N 1.448 124.217 122.820 -0.086 0.000 2.462 225 A HA 0.575 4.895 4.320 -0.000 0.000 0.243 225 A C -1.305 176.303 177.584 0.039 0.000 1.076 225 A CA -0.865 51.167 52.037 -0.008 0.000 0.773 225 A CB -0.408 18.637 19.000 0.075 0.000 1.010 225 A HN 0.529 nan 8.150 nan 0.000 0.493 226 P HA -0.183 nan 4.420 nan 0.000 0.216 226 P C 0.167 177.410 177.300 -0.094 0.000 1.154 226 P CA 1.789 64.789 63.100 -0.167 0.000 0.865 226 P CB -0.096 31.341 31.700 -0.437 0.000 0.789 227 Y N -1.821 118.614 120.300 0.225 0.000 2.683 227 Y HA 0.101 4.651 4.550 -0.000 0.000 0.297 227 Y C 2.129 178.189 175.900 0.265 0.000 1.147 227 Y CA -0.501 57.777 58.100 0.295 0.000 1.274 227 Y CB -1.826 36.755 38.460 0.201 0.000 1.143 227 Y HN 0.283 nan 8.280 nan 0.000 0.527 228 H N -1.247 117.937 119.070 0.189 0.000 2.457 228 H HA -0.091 4.464 4.556 -0.000 0.000 0.297 228 H C 1.618 176.972 175.328 0.044 0.000 1.092 228 H CA 1.680 57.788 56.048 0.099 0.000 1.309 228 H CB 0.124 29.906 29.762 0.034 0.000 1.382 228 H HN 0.088 nan 8.280 nan 0.000 0.535 229 K N 0.012 120.032 120.400 -0.632 0.000 2.487 229 K HA 0.020 4.340 4.320 -0.000 0.000 0.192 229 K C -0.656 175.633 176.600 -0.519 0.000 1.027 229 K CA 0.009 55.912 56.287 -0.640 0.000 1.054 229 K CB 0.230 32.261 32.500 -0.782 0.000 0.824 229 K HN 0.345 nan 8.250 nan 0.000 0.510 230 Y N 1.117 121.388 120.300 -0.048 0.000 2.387 230 Y HA 0.228 4.778 4.550 -0.000 0.000 0.330 230 Y C -1.950 173.943 175.900 -0.011 0.000 1.133 230 Y CA -2.906 55.182 58.100 -0.019 0.000 1.152 230 Y CB 0.367 38.824 38.460 -0.005 0.000 1.215 230 Y HN -0.042 nan 8.280 nan 0.000 0.466 231 P HA -0.030 nan 4.420 nan 0.000 0.269 231 P C -2.030 175.310 177.300 0.068 0.000 1.211 231 P CA -0.805 62.338 63.100 0.072 0.000 0.781 231 P CB 0.198 31.929 31.700 0.052 0.000 0.877 232 P HA -0.138 nan 4.420 nan 0.000 0.216 232 P C 1.510 178.811 177.300 0.002 0.000 1.150 232 P CA 1.773 64.889 63.100 0.027 0.000 0.837 232 P CB -0.212 31.496 31.700 0.014 0.000 0.786 233 M N -1.171 118.424 119.600 -0.008 0.000 2.288 233 M HA -0.052 4.428 4.480 -0.000 0.000 0.266 233 M C 2.055 178.321 176.300 -0.058 0.000 1.072 233 M CA 1.345 56.625 55.300 -0.033 0.000 1.132 233 M CB -0.990 31.592 32.600 -0.029 0.000 1.386 233 M HN -0.086 nan 8.290 nan 0.000 0.432 234 K N 0.143 120.516 120.400 -0.046 0.000 2.147 234 K HA -0.093 4.227 4.320 -0.000 0.000 0.205 234 K C 1.744 178.218 176.600 -0.209 0.000 1.049 234 K CA 0.889 57.111 56.287 -0.108 0.000 0.936 234 K CB 0.170 32.645 32.500 -0.042 0.000 0.722 234 K HN 0.090 nan 8.250 nan 0.000 0.446 235 V N 1.329 121.175 119.914 -0.114 0.000 2.358 235 V HA -0.251 3.869 4.120 -0.000 0.000 0.246 235 V C 2.194 178.181 176.094 -0.178 0.000 1.047 235 V CA 1.526 63.743 62.300 -0.138 0.000 1.035 235 V CB -0.361 31.492 31.823 0.050 0.000 0.658 235 V HN 0.286 nan 8.190 nan 0.000 0.452 236 L N -1.011 120.140 121.223 -0.120 0.000 1.989 236 L HA -0.240 4.100 4.340 -0.000 0.000 0.211 236 L C 2.636 179.407 176.870 -0.166 0.000 1.071 236 L CA 1.669 56.434 54.840 -0.125 0.000 0.749 236 L CB -0.553 41.449 42.059 -0.096 0.000 0.890 236 L HN 0.268 nan 8.230 nan 0.000 0.431 237 M N -0.814 118.678 119.600 -0.179 0.000 2.067 237 M HA -0.175 4.304 4.480 -0.000 0.000 0.260 237 M C 2.418 178.573 176.300 -0.242 0.000 1.069 237 M CA 1.793 56.985 55.300 -0.181 0.000 1.117 237 M CB -1.283 31.221 32.600 -0.160 0.000 1.334 237 M HN 0.182 nan 8.290 nan 0.000 0.407 238 L N -0.355 120.638 121.223 -0.384 0.000 2.043 238 L HA -0.252 4.088 4.340 -0.000 0.000 0.212 238 L C 2.442 179.057 176.870 -0.425 0.000 1.075 238 L CA 1.579 56.094 54.840 -0.542 0.000 0.752 238 L CB -1.169 40.255 42.059 -1.058 0.000 0.891 238 L HN 0.356 nan 8.230 nan 0.000 0.432 239 T N -0.185 114.154 114.554 -0.359 0.000 2.812 239 T HA -0.095 4.255 4.350 -0.000 0.000 0.264 239 T C 1.930 176.581 174.700 -0.080 0.000 1.042 239 T CA 1.054 63.111 62.100 -0.072 0.000 1.140 239 T CB -0.174 68.704 68.868 0.018 0.000 0.870 239 T HN 0.182 nan 8.240 nan 0.000 0.445 240 L N 0.494 121.637 121.223 -0.134 0.000 2.156 240 L HA -0.001 4.339 4.340 -0.000 0.000 0.208 240 L C 2.760 179.577 176.870 -0.089 0.000 1.095 240 L CA 1.103 55.870 54.840 -0.121 0.000 0.770 240 L CB -0.389 41.595 42.059 -0.126 0.000 0.914 240 L HN 0.262 nan 8.230 nan 0.000 0.439 241 Q N -0.828 118.915 119.800 -0.096 0.000 2.302 241 Q HA 0.068 4.408 4.340 -0.000 0.000 0.202 241 Q C 0.128 176.100 176.000 -0.046 0.000 0.936 241 Q CA 0.298 56.056 55.803 -0.075 0.000 0.886 241 Q CB 0.380 29.063 28.738 -0.091 0.000 0.986 241 Q HN 0.438 nan 8.270 nan 0.000 0.487 242 N N 0.938 119.618 118.700 -0.034 0.000 2.443 242 N HA 0.129 4.869 4.740 -0.000 0.000 0.293 242 N C -0.787 174.760 175.510 0.062 0.000 1.159 242 N CA -0.415 52.643 53.050 0.014 0.000 0.904 242 N CB 0.879 39.382 38.487 0.025 0.000 1.214 242 N HN -0.046 nan 8.380 nan 0.000 0.513 243 D N 1.064 121.504 120.400 0.068 0.000 2.429 243 D HA 0.039 4.679 4.640 -0.000 0.000 0.233 243 D C -1.957 174.433 176.300 0.150 0.000 1.202 243 D CA -0.010 54.044 54.000 0.089 0.000 0.879 243 D CB -0.080 40.756 40.800 0.059 0.000 1.212 243 D HN 0.227 nan 8.370 nan 0.000 0.465 244 P HA 0.113 nan 4.420 nan 0.000 0.268 244 P C -2.312 175.043 177.300 0.093 0.000 1.208 244 P CA -0.734 62.504 63.100 0.230 0.000 0.777 244 P CB -0.188 31.595 31.700 0.137 0.000 0.875 245 P HA 0.062 nan 4.420 nan 0.000 0.272 245 P C -0.343 176.850 177.300 -0.179 0.000 1.223 245 P CA -0.063 62.968 63.100 -0.114 0.000 0.784 245 P CB 0.570 32.090 31.700 -0.300 0.000 0.923 246 S N 1.694 117.293 115.700 -0.168 0.000 2.730 246 S HA 0.229 4.699 4.470 -0.000 0.000 0.284 246 S C 1.416 175.892 174.600 -0.206 0.000 1.153 246 S CA -0.888 57.207 58.200 -0.176 0.000 0.995 246 S CB 0.544 63.673 63.200 -0.119 0.000 1.058 246 S HN 0.432 nan 8.310 nan 0.000 0.552 247 L N 0.150 121.244 121.223 -0.215 0.000 2.089 247 L HA -0.152 4.188 4.340 -0.000 0.000 0.213 247 L C 1.943 178.718 176.870 -0.158 0.000 1.079 247 L CA 1.948 56.660 54.840 -0.213 0.000 0.758 247 L CB -0.443 41.491 42.059 -0.209 0.000 0.891 247 L HN 0.818 nan 8.230 nan 0.000 0.433 248 E N -1.525 118.603 120.200 -0.120 0.000 2.479 248 E HA -0.082 4.268 4.350 -0.000 0.000 0.193 248 E C 1.775 178.335 176.600 -0.067 0.000 1.049 248 E CA 0.685 57.035 56.400 -0.083 0.000 0.870 248 E CB 0.212 29.879 29.700 -0.055 0.000 0.944 248 E HN 0.535 nan 8.360 nan 0.000 0.492 249 T N -2.528 111.967 114.554 -0.098 0.000 2.746 249 T HA -0.125 4.225 4.350 -0.000 0.000 0.267 249 T C 1.830 176.511 174.700 -0.031 0.000 1.039 249 T CA 1.244 63.295 62.100 -0.082 0.000 1.142 249 T CB -0.322 68.442 68.868 -0.173 0.000 0.866 249 T HN 0.163 nan 8.240 nan 0.000 0.444 250 G N 0.493 109.275 108.800 -0.031 0.000 3.262 250 G HA2 0.455 4.415 3.960 -0.000 0.000 0.228 250 G HA3 0.455 4.415 3.960 -0.000 0.000 0.228 250 G C -0.177 174.789 174.900 0.111 0.000 1.197 250 G CA -0.271 44.883 45.100 0.090 0.000 0.819 250 G HN 0.501 nan 8.290 nan 0.000 0.531 251 V N 0.084 120.022 119.914 0.041 0.000 2.531 251 V HA 0.228 4.348 4.120 -0.000 0.000 0.301 251 V C 0.607 176.715 176.094 0.022 0.000 1.034 251 V CA -0.524 61.791 62.300 0.026 0.000 0.865 251 V CB 1.868 33.681 31.823 -0.017 0.000 0.995 251 V HN 0.290 nan 8.190 nan 0.000 0.424 252 Q N 1.293 121.108 119.800 0.026 0.000 2.165 252 Q HA -0.008 4.332 4.340 -0.000 0.000 0.197 252 Q C 0.463 176.467 176.000 0.006 0.000 0.952 252 Q CA 0.646 56.459 55.803 0.017 0.000 0.848 252 Q CB 0.267 29.016 28.738 0.017 0.000 0.931 252 Q HN 0.788 nan 8.270 nan 0.000 0.470 253 D N 1.012 121.412 120.400 -0.000 0.000 2.416 253 D HA 0.005 4.645 4.640 -0.000 0.000 0.240 253 D C 0.199 176.494 176.300 -0.008 0.000 1.250 253 D CA 0.157 54.152 54.000 -0.008 0.000 0.967 253 D CB 0.607 41.395 40.800 -0.019 0.000 1.059 253 D HN -0.188 nan 8.370 nan 0.000 0.512 254 K N 1.627 122.024 120.400 -0.004 0.000 2.574 254 K HA -0.043 4.277 4.320 -0.000 0.000 0.193 254 K C 1.234 177.833 176.600 -0.002 0.000 1.035 254 K CA 0.419 56.703 56.287 -0.005 0.000 0.982 254 K CB 0.116 32.615 32.500 -0.003 0.000 0.795 254 K HN 0.448 nan 8.250 nan 0.000 0.491 255 E N -0.677 119.523 120.200 -0.000 0.000 2.481 255 E HA 0.055 4.405 4.350 -0.000 0.000 0.198 255 E C 1.506 178.114 176.600 0.014 0.000 1.027 255 E CA -0.120 56.285 56.400 0.008 0.000 0.900 255 E CB 0.122 29.825 29.700 0.005 0.000 0.993 255 E HN 0.240 nan 8.360 nan 0.000 0.482 256 M N 0.459 120.061 119.600 0.003 0.000 2.082 256 M HA -0.173 4.307 4.480 -0.000 0.000 0.258 256 M C 0.394 176.725 176.300 0.051 0.000 1.069 256 M CA 1.470 56.773 55.300 0.005 0.000 1.102 256 M CB 0.183 32.769 32.600 -0.024 0.000 1.336 256 M HN 0.118 nan 8.290 nan 0.000 0.404 257 L N 0.419 121.670 121.223 0.047 0.000 2.848 257 L HA 0.155 4.495 4.340 -0.000 0.000 0.240 257 L C 1.427 178.423 176.870 0.210 0.000 1.232 257 L CA 0.360 55.281 54.840 0.134 0.000 1.031 257 L CB -1.431 40.574 42.059 -0.090 0.000 1.338 257 L HN 0.395 nan 8.230 nan 0.000 0.509 258 K N 1.191 121.667 120.400 0.127 0.000 2.360 258 K HA -0.178 4.142 4.320 -0.000 0.000 0.201 258 K C 1.986 178.646 176.600 0.099 0.000 1.046 258 K CA 1.248 57.591 56.287 0.093 0.000 0.940 258 K CB 0.225 32.755 32.500 0.049 0.000 0.748 258 K HN 0.193 nan 8.250 nan 0.000 0.465 259 K N -0.357 120.119 120.400 0.127 0.000 2.243 259 K HA -0.029 4.291 4.320 -0.000 0.000 0.201 259 K C -0.474 176.089 176.600 -0.061 0.000 1.051 259 K CA 0.141 56.426 56.287 -0.003 0.000 0.970 259 K CB 0.188 32.623 32.500 -0.109 0.000 0.755 259 K HN 0.044 nan 8.250 nan 0.000 0.465 260 Y N 0.763 121.066 120.300 0.005 0.000 2.436 260 Y HA 0.218 4.768 4.550 -0.000 0.000 0.336 260 Y C 1.067 177.016 175.900 0.080 0.000 1.049 260 Y CA -0.164 57.954 58.100 0.030 0.000 1.294 260 Y CB 0.927 39.434 38.460 0.078 0.000 1.179 260 Y HN 0.034 nan 8.280 nan 0.000 0.520 261 G N 2.385 111.294 108.800 0.183 0.000 2.531 261 G HA2 0.154 4.114 3.960 -0.000 0.000 0.281 261 G HA3 0.154 4.114 3.960 -0.000 0.000 0.281 261 G C 0.725 175.723 174.900 0.163 0.000 1.382 261 G CA -0.612 44.572 45.100 0.141 0.000 1.045 261 G HN 0.597 nan 8.290 nan 0.000 0.533 262 K N -0.722 119.750 120.400 0.119 0.000 2.025 262 K HA -0.122 4.198 4.320 -0.000 0.000 0.207 262 K C 2.912 179.584 176.600 0.120 0.000 1.049 262 K CA 1.754 58.098 56.287 0.094 0.000 0.933 262 K CB -0.336 32.208 32.500 0.073 0.000 0.714 262 K HN 0.480 nan 8.250 nan 0.000 0.438 263 S N 0.394 116.204 115.700 0.183 0.000 2.382 263 S HA -0.179 4.291 4.470 -0.000 0.000 0.228 263 S C 1.941 176.667 174.600 0.209 0.000 1.027 263 S CA 0.936 59.308 58.200 0.286 0.000 0.991 263 S CB -0.666 62.737 63.200 0.338 0.000 0.823 263 S HN 0.341 nan 8.310 nan 0.000 0.469 264 F N 2.888 122.781 119.950 -0.095 0.000 2.102 264 F HA 0.092 4.619 4.527 -0.000 0.000 0.298 264 F C 2.509 178.075 175.800 -0.389 0.000 1.105 264 F CA 1.320 58.965 58.000 -0.591 0.000 1.239 264 F CB -0.462 38.272 39.000 -0.443 0.000 0.991 264 F HN 0.095 nan 8.300 nan 0.000 0.474 265 R N 0.200 120.573 120.500 -0.211 0.000 2.075 265 R HA -0.115 4.225 4.340 -0.000 0.000 0.232 265 R C 2.298 178.450 176.300 -0.248 0.000 1.126 265 R CA 1.532 57.467 56.100 -0.276 0.000 0.963 265 R CB -0.292 29.949 30.300 -0.097 0.000 0.858 265 R HN 0.245 nan 8.270 nan 0.000 0.435 266 K N 0.229 120.555 120.400 -0.123 0.000 2.032 266 K HA -0.153 4.167 4.320 -0.000 0.000 0.209 266 K C 2.163 178.661 176.600 -0.170 0.000 1.048 266 K CA 1.273 57.525 56.287 -0.058 0.000 0.927 266 K CB -0.177 32.394 32.500 0.119 0.000 0.712 266 K HN 0.127 nan 8.250 nan 0.000 0.441 267 M N 1.313 120.681 119.600 -0.385 0.000 2.073 267 M HA -0.215 4.265 4.480 -0.000 0.000 0.258 267 M C 2.031 178.103 176.300 -0.380 0.000 1.070 267 M CA 1.789 56.729 55.300 -0.600 0.000 1.103 267 M CB -0.472 31.697 32.600 -0.719 0.000 1.321 267 M HN 0.152 nan 8.290 nan 0.000 0.405 268 I N -0.024 120.247 120.570 -0.498 0.000 2.226 268 I HA -0.288 3.881 4.170 -0.000 0.000 0.245 268 I C 2.502 178.424 176.117 -0.325 0.000 1.100 268 I CA 1.620 62.641 61.300 -0.465 0.000 1.374 268 I CB -0.534 37.076 38.000 -0.650 0.000 1.057 268 I HN 0.431 nan 8.210 nan 0.000 0.413 269 S N 1.079 116.619 115.700 -0.266 0.000 2.447 269 S HA -0.061 4.408 4.470 -0.000 0.000 0.233 269 S C 1.948 176.478 174.600 -0.117 0.000 1.006 269 S CA 0.641 58.731 58.200 -0.184 0.000 0.957 269 S CB -0.605 62.515 63.200 -0.135 0.000 0.773 269 S HN 0.405 nan 8.310 nan 0.000 0.507 270 L N 0.676 121.842 121.223 -0.095 0.000 2.056 270 L HA -0.074 4.265 4.340 -0.000 0.000 0.207 270 L C 2.847 179.705 176.870 -0.020 0.000 1.078 270 L CA 1.198 56.021 54.840 -0.028 0.000 0.749 270 L CB -0.873 41.192 42.059 0.010 0.000 0.901 270 L HN 0.445 nan 8.230 nan 0.000 0.433 271 C N -0.390 118.878 119.300 -0.052 0.000 2.466 271 C HA -0.046 4.414 4.460 -0.000 0.000 0.278 271 C C 1.710 176.625 174.990 -0.125 0.000 1.288 271 C CA -0.133 58.868 59.018 -0.028 0.000 1.722 271 C CB -0.717 27.023 27.740 -0.001 0.000 2.017 271 C HN 0.292 nan 8.230 nan 0.000 0.488 272 L N 2.060 123.101 121.223 -0.304 0.000 2.480 272 L HA 0.212 4.552 4.340 -0.000 0.000 0.243 272 L C -0.126 176.658 176.870 -0.144 0.000 1.315 272 L CA 0.571 55.065 54.840 -0.577 0.000 1.231 272 L CB -0.872 40.753 42.059 -0.723 0.000 1.444 272 L HN 0.520 nan 8.230 nan 0.000 0.409 273 Q N 0.495 120.383 119.800 0.147 0.000 2.333 273 Q HA 0.270 4.610 4.340 -0.000 0.000 0.267 273 Q C 0.366 176.595 176.000 0.382 0.000 1.012 273 Q CA -0.874 55.061 55.803 0.221 0.000 0.824 273 Q CB 2.658 31.465 28.738 0.116 0.000 1.290 273 Q HN 0.132 nan 8.270 nan 0.000 0.449 274 K N 0.718 121.287 120.400 0.282 0.000 2.152 274 K HA -0.105 4.215 4.320 -0.000 0.000 0.206 274 K C 0.207 176.831 176.600 0.040 0.000 1.048 274 K CA 1.057 57.425 56.287 0.136 0.000 0.933 274 K CB 0.067 32.608 32.500 0.067 0.000 0.721 274 K HN 0.559 nan 8.250 nan 0.000 0.447 275 D N 0.856 121.292 120.400 0.059 0.000 2.412 275 D HA 0.089 4.729 4.640 -0.000 0.000 0.224 275 D C -1.727 174.587 176.300 0.024 0.000 1.093 275 D CA -2.502 51.510 54.000 0.021 0.000 0.850 275 D CB 1.466 42.277 40.800 0.018 0.000 1.046 275 D HN -0.136 nan 8.370 nan 0.000 0.507 276 P HA -0.172 nan 4.420 nan 0.000 0.216 276 P C 0.761 178.031 177.300 -0.050 0.000 1.150 276 P CA 1.079 64.162 63.100 -0.030 0.000 0.837 276 P CB 0.380 32.037 31.700 -0.073 0.000 0.786 277 E N 0.524 120.701 120.200 -0.040 0.000 2.209 277 E HA -0.176 4.174 4.350 -0.000 0.000 0.196 277 E C 1.860 178.458 176.600 -0.003 0.000 0.993 277 E CA 1.001 57.384 56.400 -0.029 0.000 0.819 277 E CB -0.398 29.294 29.700 -0.013 0.000 0.745 277 E HN 0.429 nan 8.360 nan 0.000 0.477 278 K N 0.700 121.107 120.400 0.012 0.000 2.418 278 K HA 0.038 4.358 4.320 -0.000 0.000 0.195 278 K C 0.668 177.291 176.600 0.038 0.000 1.035 278 K CA 0.098 56.402 56.287 0.029 0.000 1.003 278 K CB 0.203 32.724 32.500 0.035 0.000 0.793 278 K HN -0.006 nan 8.250 nan 0.000 0.494 279 R N 1.801 122.321 120.500 0.034 0.000 2.539 279 R HA 0.127 4.467 4.340 -0.000 0.000 0.275 279 R C -2.345 173.987 176.300 0.054 0.000 1.077 279 R CA -1.650 54.479 56.100 0.049 0.000 1.097 279 R CB 0.075 30.410 30.300 0.058 0.000 1.018 279 R HN -0.004 nan 8.270 nan 0.000 0.483 280 P HA 0.005 nan 4.420 nan 0.000 0.276 280 P C -0.311 177.065 177.300 0.126 0.000 1.244 280 P CA -0.368 62.789 63.100 0.095 0.000 0.801 280 P CB 0.823 32.583 31.700 0.099 0.000 1.006 281 T N -2.123 112.529 114.554 0.163 0.000 2.766 281 T HA 0.320 4.669 4.350 -0.000 0.000 0.295 281 T C 1.518 176.283 174.700 0.108 0.000 1.024 281 T CA 0.095 62.335 62.100 0.233 0.000 1.018 281 T CB 0.190 69.175 68.868 0.195 0.000 1.002 281 T HN 0.405 nan 8.240 nan 0.000 0.532 282 A N 1.103 123.981 122.820 0.097 0.000 1.930 282 A HA 0.243 4.563 4.320 -0.000 0.000 0.217 282 A C 2.691 180.219 177.584 -0.093 0.000 1.175 282 A CA 1.657 53.653 52.037 -0.069 0.000 0.627 282 A CB -1.556 17.388 19.000 -0.094 0.000 0.815 282 A HN 1.273 nan 8.150 nan 0.000 0.443 283 A N -0.041 122.752 122.820 -0.045 0.000 1.908 283 A HA -0.226 4.094 4.320 -0.000 0.000 0.218 283 A C 1.925 179.508 177.584 -0.002 0.000 1.181 283 A CA 1.837 53.853 52.037 -0.035 0.000 0.627 283 A CB -0.554 18.431 19.000 -0.025 0.000 0.818 283 A HN 0.647 nan 8.150 nan 0.000 0.445 284 E N -0.401 119.817 120.200 0.030 0.000 2.072 284 E HA -0.115 4.235 4.350 -0.000 0.000 0.191 284 E C 1.975 178.638 176.600 0.105 0.000 0.985 284 E CA 1.020 57.461 56.400 0.069 0.000 0.801 284 E CB -0.256 29.495 29.700 0.085 0.000 0.750 284 E HN 0.620 nan 8.360 nan 0.000 0.452 285 L N 0.730 121.996 121.223 0.072 0.000 2.046 285 L HA -0.206 4.134 4.340 -0.000 0.000 0.208 285 L C 2.429 179.373 176.870 0.123 0.000 1.077 285 L CA 0.809 55.724 54.840 0.126 0.000 0.747 285 L CB -0.301 41.741 42.059 -0.030 0.000 0.896 285 L HN 0.202 nan 8.230 nan 0.000 0.432 286 L N -0.522 120.657 121.223 -0.073 0.000 2.189 286 L HA -0.249 4.091 4.340 -0.000 0.000 0.214 286 L C 2.502 179.432 176.870 0.100 0.000 1.097 286 L CA 1.304 56.081 54.840 -0.104 0.000 0.764 286 L CB -0.343 41.647 42.059 -0.114 0.000 0.900 286 L HN 0.255 nan 8.230 nan 0.000 0.436 287 R N -2.087 118.496 120.500 0.139 0.000 2.297 287 R HA 0.019 4.358 4.340 -0.000 0.000 0.197 287 R C 0.728 177.154 176.300 0.211 0.000 0.943 287 R CA -0.215 55.972 56.100 0.145 0.000 1.038 287 R CB -0.117 30.238 30.300 0.092 0.000 0.957 287 R HN 0.292 nan 8.270 nan 0.000 0.484 288 H N 1.943 121.171 119.070 0.263 0.000 2.972 288 H HA -0.058 4.498 4.556 -0.000 0.000 0.343 288 H C 0.997 176.479 175.328 0.258 0.000 1.054 288 H CA 0.990 57.209 56.048 0.286 0.000 1.412 288 H CB 0.984 30.980 29.762 0.390 0.000 1.385 288 H HN -0.042 nan 8.280 nan 0.000 0.600 289 K N 3.841 124.145 120.400 -0.161 0.000 2.127 289 K HA -0.232 4.088 4.320 -0.000 0.000 0.208 289 K C 1.876 178.577 176.600 0.167 0.000 1.047 289 K CA 1.627 57.904 56.287 -0.016 0.000 0.927 289 K CB -0.198 32.231 32.500 -0.118 0.000 0.716 289 K HN 0.556 nan 8.250 nan 0.000 0.450 290 F N 0.660 120.778 119.950 0.279 0.000 2.126 290 F HA -0.175 4.352 4.527 -0.000 0.000 0.299 290 F C 1.338 177.059 175.800 -0.133 0.000 1.096 290 F CA 1.480 59.505 58.000 0.042 0.000 1.255 290 F CB -0.342 38.602 39.000 -0.094 0.000 0.997 290 F HN -0.029 nan 8.300 nan 0.000 0.479 291 F N 0.486 120.504 119.950 0.114 0.000 2.802 291 F HA -0.017 4.510 4.527 -0.000 0.000 0.300 291 F C 2.013 177.765 175.800 -0.081 0.000 1.168 291 F CA 0.405 58.378 58.000 -0.044 0.000 1.433 291 F CB -0.659 38.416 39.000 0.126 0.000 1.115 291 F HN 0.100 nan 8.300 nan 0.000 0.582 292 Q N 0.075 119.886 119.800 0.019 0.000 2.435 292 Q HA -0.071 4.269 4.340 -0.000 0.000 0.207 292 Q C 1.731 177.678 176.000 -0.089 0.000 0.956 292 Q CA 0.556 56.352 55.803 -0.012 0.000 0.917 292 Q CB -0.054 28.682 28.738 -0.002 0.000 0.997 292 Q HN 0.416 nan 8.270 nan 0.000 0.497 293 K N 0.474 120.739 120.400 -0.224 0.000 2.459 293 K HA 0.119 4.439 4.320 -0.000 0.000 0.193 293 K C 0.487 176.964 176.600 -0.206 0.000 1.030 293 K CA -0.042 56.085 56.287 -0.268 0.000 1.026 293 K CB 0.318 32.529 32.500 -0.482 0.000 0.809 293 K HN 0.062 nan 8.250 nan 0.000 0.504 294 A N 1.929 124.664 122.820 -0.141 0.000 2.407 294 A HA 0.148 4.468 4.320 -0.000 0.000 0.248 294 A C 0.303 177.866 177.584 -0.035 0.000 1.082 294 A CA -0.121 51.882 52.037 -0.057 0.000 0.785 294 A CB 0.471 19.493 19.000 0.036 0.000 1.020 294 A HN -0.041 nan 8.150 nan 0.000 0.489 295 K N 0.000 120.387 120.400 -0.021 0.000 2.780 295 K HA 0.000 4.320 4.320 -0.000 0.000 0.191 295 K CA 0.000 56.277 56.287 -0.016 0.000 0.838 295 K CB 0.000 32.489 32.500 -0.017 0.000 1.064 295 K HN 0.000 nan 8.250 nan 0.000 0.543