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 3jyl_1_A DATA FIRST_RESID 1 DATA SEQUENCE MAKRIQFSTV GGPEVLEYVD FEPEAPGPQA VVVRNKAIGL NFIDTYYRSG DATA SEQUENCE LYPAPFLPSG LGAEGAGVVE AVGDEVTRFK VGDRVAYGTG PLGAYSEVHV DATA SEQUENCE LPEANLVKLA DSVSFEQAAA LMLKGLTVQY LLRQTYQVKP GEIILFHAAA DATA SEQUENCE GGVGSLACQW AKALGAKLIG TVSSPEKAAH AKALGAWETI DYSHEDVAKR DATA SEQUENCE VLELTDGKKC PVVYDGVGQD TWLTSLDSVA PRGLVVSFGN ASGPVSGVNL DATA SEQUENCE GILAQKDSVY VTRPTLGSYA NNAQNLQTMA DELFDMLASG KLKVDGIEQY DATA SEQUENCE ALKDAAKAQI ELSARRTTGS TILIP 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 0.000 176.154 176.300 -0.244 0.000 1.140 1 M CA 0.000 55.171 55.300 -0.215 0.000 0.988 1 M CB 0.000 32.521 32.600 -0.131 0.000 1.302 2 A N 1.373 123.996 122.820 -0.328 0.000 2.601 2 A HA 0.839 5.162 4.320 0.006 0.000 0.291 2 A C -1.603 175.931 177.584 -0.083 0.000 1.075 2 A CA -0.730 51.172 52.037 -0.226 0.000 0.671 2 A CB 1.758 20.592 19.000 -0.278 0.000 1.277 2 A HN 0.644 nan 8.150 nan 0.000 0.417 3 K N 0.722 121.132 120.400 0.016 0.000 2.118 3 K HA 0.677 5.000 4.320 0.006 0.000 0.267 3 K C 0.140 176.848 176.600 0.179 0.000 0.991 3 K CA -0.288 55.973 56.287 -0.044 0.000 0.916 3 K CB 0.929 33.255 32.500 -0.291 0.000 1.041 3 K HN 0.771 nan 8.250 nan 0.000 0.455 4 R N 2.343 122.881 120.500 0.065 0.000 2.692 4 R HA 0.349 4.692 4.340 0.006 0.000 0.269 4 R C -1.330 175.026 176.300 0.095 0.000 1.030 4 R CA -0.692 55.461 56.100 0.089 0.000 0.882 4 R CB 0.724 30.900 30.300 -0.208 0.000 1.250 4 R HN 0.411 nan 8.270 nan 0.000 0.465 5 I N 3.171 123.857 120.570 0.194 0.000 2.428 5 I HA 0.237 4.411 4.170 0.006 0.000 0.289 5 I C 0.089 176.278 176.117 0.121 0.000 1.019 5 I CA 0.161 61.605 61.300 0.239 0.000 1.351 5 I CB 1.305 39.532 38.000 0.378 0.000 1.412 5 I HN 0.726 nan 8.210 nan 0.000 0.513 6 Q N 5.971 125.842 119.800 0.117 0.000 2.534 6 Q HA 0.625 4.968 4.340 0.006 0.000 0.290 6 Q C -1.806 174.297 176.000 0.172 0.000 0.991 6 Q CA -0.879 54.959 55.803 0.058 0.000 0.783 6 Q CB 2.491 31.180 28.738 -0.081 0.000 1.470 6 Q HN 0.386 nan 8.270 nan 0.000 0.406 7 F N -1.134 118.804 119.950 -0.021 0.000 2.551 7 F HA 0.746 5.275 4.527 0.004 0.000 0.316 7 F C -0.127 175.677 175.800 0.007 0.000 1.089 7 F CA -0.991 57.008 58.000 -0.000 0.000 0.915 7 F CB 2.225 41.222 39.000 -0.005 0.000 1.186 7 F HN 0.523 nan 8.300 nan 0.000 0.456 8 S N 0.167 115.918 115.700 0.085 0.000 2.511 8 S HA 0.162 4.636 4.470 0.006 0.000 0.214 8 S C 0.324 174.980 174.600 0.094 0.000 0.997 8 S CA 0.465 58.676 58.200 0.019 0.000 0.908 8 S CB 0.111 63.333 63.200 0.037 0.000 0.803 8 S HN 0.864 nan 8.310 nan 0.000 0.504 9 T N 1.681 116.369 114.554 0.224 0.000 2.956 9 T HA 0.484 4.837 4.350 0.006 0.000 0.312 9 T C -0.866 174.020 174.700 0.310 0.000 1.151 9 T CA -0.689 61.540 62.100 0.215 0.000 1.024 9 T CB 1.376 70.318 68.868 0.123 0.000 1.140 9 T HN 0.051 nan 8.240 nan 0.000 0.473 10 V N 2.314 122.367 119.914 0.231 0.000 2.732 10 V HA 1.005 5.128 4.120 0.006 0.000 0.297 10 V C 0.773 176.872 176.094 0.008 0.000 1.060 10 V CA 0.757 63.111 62.300 0.091 0.000 1.038 10 V CB 0.544 32.415 31.823 0.079 0.000 1.003 10 V HN 1.426 nan 8.190 nan 0.000 0.481 11 G N 2.294 111.051 108.800 -0.073 0.000 2.512 11 G HA2 0.539 4.502 3.960 0.006 0.000 0.181 11 G HA3 0.539 4.502 3.960 0.006 0.000 0.181 11 G C -0.070 174.785 174.900 -0.075 0.000 1.173 11 G CA -0.174 44.896 45.100 -0.049 0.000 0.988 11 G HN 1.325 nan 8.290 nan 0.000 0.485 12 G N -0.308 108.465 108.800 -0.046 0.000 2.543 12 G HA2 0.544 4.508 3.960 0.006 0.000 0.290 12 G HA3 0.544 4.508 3.960 0.006 0.000 0.290 12 G C -1.150 173.720 174.900 -0.049 0.000 1.310 12 G CA -0.279 44.794 45.100 -0.046 0.000 1.025 12 G HN 0.388 nan 8.290 nan 0.000 0.502 13 P HA -0.148 nan 4.420 nan 0.000 0.217 13 P C 1.753 179.049 177.300 -0.007 0.000 1.148 13 P CA 1.510 64.590 63.100 -0.033 0.000 0.834 13 P CB 0.182 31.862 31.700 -0.032 0.000 0.783 14 E N -0.350 119.850 120.200 0.000 0.000 2.338 14 E HA -0.095 4.258 4.350 0.006 0.000 0.197 14 E C 1.822 178.443 176.600 0.035 0.000 1.007 14 E CA 0.857 57.268 56.400 0.018 0.000 0.849 14 E CB -1.458 28.252 29.700 0.017 0.000 0.774 14 E HN 0.113 nan 8.360 nan 0.000 0.506 15 V N 1.624 121.555 119.914 0.028 0.000 2.407 15 V HA -0.164 3.959 4.120 0.006 0.000 0.248 15 V C 1.700 177.861 176.094 0.112 0.000 1.055 15 V CA 1.013 63.351 62.300 0.062 0.000 1.049 15 V CB -0.448 31.388 31.823 0.022 0.000 0.662 15 V HN 0.211 nan 8.190 nan 0.000 0.455 16 L N 0.876 122.153 121.223 0.090 0.000 2.453 16 L HA 0.185 4.528 4.340 0.006 0.000 0.272 16 L C 0.110 177.063 176.870 0.139 0.000 1.182 16 L CA 0.670 55.592 54.840 0.136 0.000 0.858 16 L CB 0.037 42.163 42.059 0.113 0.000 1.120 16 L HN 0.316 nan 8.230 nan 0.000 0.474 17 E N 1.831 122.129 120.200 0.163 0.000 2.272 17 E HA 0.246 4.599 4.350 0.006 0.000 0.269 17 E C -1.635 175.091 176.600 0.209 0.000 0.877 17 E CA -0.800 55.695 56.400 0.158 0.000 0.755 17 E CB 2.598 32.368 29.700 0.117 0.000 1.192 17 E HN 0.352 nan 8.360 nan 0.000 0.422 18 Y N 3.627 123.970 120.300 0.072 0.000 2.385 18 Y HA 0.428 4.981 4.550 0.005 0.000 0.341 18 Y C -0.777 175.169 175.900 0.077 0.000 0.965 18 Y CA -0.475 57.670 58.100 0.075 0.000 1.180 18 Y CB 0.411 38.910 38.460 0.064 0.000 1.139 18 Y HN 0.350 nan 8.280 nan 0.000 0.502 19 V N 1.764 121.553 119.914 -0.208 0.000 3.202 19 V HA 0.575 4.698 4.120 0.006 0.000 0.306 19 V C -0.948 175.068 176.094 -0.130 0.000 1.283 19 V CA -1.194 61.010 62.300 -0.160 0.000 1.065 19 V CB 1.894 33.706 31.823 -0.018 0.000 1.079 19 V HN 0.486 nan 8.190 nan 0.000 0.448 20 D N 1.667 122.033 120.400 -0.057 0.000 2.341 20 D HA 0.635 5.278 4.640 0.006 0.000 0.245 20 D C -0.509 175.876 176.300 0.143 0.000 1.106 20 D CA 0.643 54.645 54.000 0.004 0.000 0.905 20 D CB 1.171 41.951 40.800 -0.034 0.000 1.202 20 D HN 0.756 nan 8.370 nan 0.000 0.426 21 F N -1.412 118.503 119.950 -0.058 0.000 2.645 21 F HA 0.438 4.968 4.527 0.005 0.000 0.310 21 F C -0.714 175.072 175.800 -0.023 0.000 1.102 21 F CA -1.059 56.922 58.000 -0.032 0.000 0.952 21 F CB 1.320 40.309 39.000 -0.018 0.000 1.326 21 F HN -0.105 nan 8.300 nan 0.000 0.456 22 E N 3.100 123.255 120.200 -0.074 0.000 2.044 22 E HA 0.329 4.683 4.350 0.006 0.000 0.282 22 E C -2.507 173.992 176.600 -0.168 0.000 1.031 22 E CA -1.675 54.610 56.400 -0.190 0.000 0.824 22 E CB 1.263 30.933 29.700 -0.050 0.000 1.076 22 E HN 0.399 nan 8.360 nan 0.000 0.395 23 P HA 0.011 nan 4.420 nan 0.000 0.268 23 P C -0.107 177.190 177.300 -0.005 0.000 1.204 23 P CA 0.041 63.055 63.100 -0.143 0.000 0.768 23 P CB 0.705 32.254 31.700 -0.251 0.000 0.842 24 E N 1.369 121.618 120.200 0.082 0.000 2.404 24 E HA 0.261 4.615 4.350 0.006 0.000 0.261 24 E C 0.206 176.808 176.600 0.004 0.000 1.074 24 E CA -0.168 56.255 56.400 0.038 0.000 0.917 24 E CB 0.622 30.353 29.700 0.051 0.000 0.965 24 E HN 0.427 nan 8.360 nan 0.000 0.433 25 A N 3.964 126.780 122.820 -0.008 0.000 2.388 25 A HA 0.295 4.619 4.320 0.006 0.000 0.257 25 A C -1.878 175.697 177.584 -0.015 0.000 1.095 25 A CA -1.160 50.868 52.037 -0.015 0.000 0.791 25 A CB -0.312 18.678 19.000 -0.015 0.000 1.029 25 A HN 0.339 nan 8.150 nan 0.000 0.489 26 P HA 0.158 nan 4.420 nan 0.000 0.266 26 P C 0.513 177.803 177.300 -0.017 0.000 1.215 26 P CA 0.334 63.419 63.100 -0.025 0.000 0.763 26 P CB 0.556 32.241 31.700 -0.025 0.000 0.806 27 G N 4.666 113.455 108.800 -0.018 0.000 2.699 27 G HA2 0.103 4.067 3.960 0.006 0.000 0.246 27 G HA3 0.103 4.067 3.960 0.006 0.000 0.246 27 G C -1.462 173.436 174.900 -0.005 0.000 1.219 27 G CA -1.017 44.076 45.100 -0.011 0.000 0.866 27 G HN 0.292 nan 8.290 nan 0.000 0.572 28 P HA -0.110 nan 4.420 nan 0.000 0.217 28 P C 1.256 178.564 177.300 0.014 0.000 1.151 28 P CA 1.401 64.505 63.100 0.007 0.000 0.849 28 P CB 0.199 31.904 31.700 0.007 0.000 0.787 29 Q N -1.700 118.108 119.800 0.013 0.000 2.175 29 Q HA 0.412 4.755 4.340 0.006 0.000 0.225 29 Q C 0.103 176.113 176.000 0.017 0.000 0.837 29 Q CA -0.485 55.333 55.803 0.024 0.000 1.032 29 Q CB 0.686 29.440 28.738 0.025 0.000 1.137 29 Q HN 0.121 nan 8.270 nan 0.000 0.483 30 A N 0.415 123.234 122.820 -0.003 0.000 2.299 30 A HA 0.738 5.062 4.320 0.006 0.000 0.332 30 A C -0.530 177.029 177.584 -0.042 0.000 1.131 30 A CA -0.456 51.559 52.037 -0.036 0.000 0.844 30 A CB 1.317 20.285 19.000 -0.054 0.000 1.251 30 A HN 0.088 nan 8.150 nan 0.000 0.486 31 V N 0.743 120.599 119.914 -0.096 0.000 2.656 31 V HA 0.421 4.545 4.120 0.006 0.000 0.307 31 V C -0.570 175.438 176.094 -0.144 0.000 1.051 31 V CA -0.570 61.663 62.300 -0.113 0.000 0.893 31 V CB 1.798 33.511 31.823 -0.183 0.000 0.999 31 V HN 0.648 nan 8.190 nan 0.000 0.426 32 V N 5.136 124.993 119.914 -0.095 0.000 2.383 32 V HA 0.478 4.602 4.120 0.006 0.000 0.275 32 V C -0.023 176.031 176.094 -0.067 0.000 1.036 32 V CA -0.399 61.854 62.300 -0.079 0.000 0.889 32 V CB 1.502 33.300 31.823 -0.042 0.000 0.985 32 V HN 0.610 nan 8.190 nan 0.000 0.459 33 V N 4.995 124.876 119.914 -0.055 0.000 2.667 33 V HA 0.578 4.702 4.120 0.006 0.000 0.308 33 V C 0.104 176.215 176.094 0.027 0.000 1.048 33 V CA -0.963 61.330 62.300 -0.011 0.000 0.928 33 V CB 2.112 33.951 31.823 0.027 0.000 1.004 33 V HN 0.747 nan 8.190 nan 0.000 0.444 34 R N 2.913 123.410 120.500 -0.004 0.000 2.666 34 R HA 0.306 4.649 4.340 0.006 0.000 0.275 34 R C -0.010 176.248 176.300 -0.070 0.000 1.266 34 R CA -0.475 55.612 56.100 -0.022 0.000 1.401 34 R CB -0.938 29.336 30.300 -0.044 0.000 1.145 34 R HN 0.768 nan 8.270 nan 0.000 0.581 35 N N 3.261 121.965 118.700 0.006 0.000 2.256 35 N HA -0.111 4.632 4.740 0.006 0.000 0.277 35 N C 0.463 175.902 175.510 -0.119 0.000 1.362 35 N CA 0.332 53.369 53.050 -0.021 0.000 0.861 35 N CB 0.703 39.230 38.487 0.066 0.000 1.136 35 N HN 0.242 nan 8.380 nan 0.000 0.492 36 K N 1.217 121.453 120.400 -0.273 0.000 2.308 36 K HA 0.191 4.514 4.320 0.006 0.000 0.197 36 K C 0.140 176.683 176.600 -0.094 0.000 1.049 36 K CA 0.336 56.466 56.287 -0.262 0.000 0.991 36 K CB 0.640 32.768 32.500 -0.620 0.000 0.836 36 K HN 0.545 nan 8.250 nan 0.000 0.500 37 A N 0.944 123.717 122.820 -0.078 0.000 2.549 37 A HA 0.724 5.047 4.320 0.006 0.000 0.297 37 A C -1.183 176.371 177.584 -0.050 0.000 1.061 37 A CA -0.670 51.357 52.037 -0.018 0.000 0.690 37 A CB 1.310 20.342 19.000 0.054 0.000 1.287 37 A HN 0.068 nan 8.150 nan 0.000 0.402 38 I N 1.434 121.967 120.570 -0.062 0.000 2.545 38 I HA 0.534 4.708 4.170 0.006 0.000 0.292 38 I C 0.837 176.901 176.117 -0.088 0.000 1.040 38 I CA -0.771 60.476 61.300 -0.088 0.000 1.068 38 I CB 2.360 40.287 38.000 -0.122 0.000 1.251 38 I HN 0.800 nan 8.210 nan 0.000 0.424 39 G N 4.574 113.340 108.800 -0.057 0.000 2.539 39 G HA2 0.505 4.468 3.960 0.006 0.000 0.258 39 G HA3 0.505 4.468 3.960 0.006 0.000 0.258 39 G C -1.188 173.721 174.900 0.015 0.000 1.202 39 G CA -0.278 44.812 45.100 -0.017 0.000 0.851 39 G HN 0.415 nan 8.290 nan 0.000 0.556 40 L N 1.463 122.687 121.223 0.001 0.000 2.349 40 L HA 0.585 4.929 4.340 0.006 0.000 0.278 40 L C -0.762 176.097 176.870 -0.019 0.000 0.996 40 L CA -0.800 54.038 54.840 -0.004 0.000 0.825 40 L CB 1.336 43.342 42.059 -0.088 0.000 1.243 40 L HN 0.507 nan 8.230 nan 0.000 0.412 41 N N 3.494 122.189 118.700 -0.008 0.000 2.525 41 N HA 0.301 5.044 4.740 0.006 0.000 0.270 41 N C 0.242 175.669 175.510 -0.139 0.000 1.321 41 N CA -0.513 52.515 53.050 -0.037 0.000 0.797 41 N CB 1.420 39.958 38.487 0.084 0.000 1.529 41 N HN 0.431 nan 8.380 nan 0.000 0.491 42 F N 0.740 120.620 119.950 -0.118 0.000 2.216 42 F HA 0.022 4.552 4.527 0.004 0.000 0.300 42 F C 2.346 177.727 175.800 -0.698 0.000 1.085 42 F CA 0.590 58.348 58.000 -0.404 0.000 1.326 42 F CB 0.025 38.837 39.000 -0.313 0.000 1.027 42 F HN 0.504 nan 8.300 nan 0.000 0.497 43 I N 0.405 120.959 120.570 -0.028 0.000 2.335 43 I HA -0.301 3.873 4.170 0.006 0.000 0.251 43 I C 1.668 177.877 176.117 0.154 0.000 1.129 43 I CA 1.694 63.107 61.300 0.187 0.000 1.402 43 I CB -0.747 37.438 38.000 0.309 0.000 1.069 43 I HN 0.119 nan 8.210 nan 0.000 0.424 44 D N -0.045 120.365 120.400 0.015 0.000 2.117 44 D HA -0.163 4.481 4.640 0.006 0.000 0.197 44 D C 2.156 178.398 176.300 -0.096 0.000 0.987 44 D CA 1.993 55.961 54.000 -0.053 0.000 0.829 44 D CB -0.375 40.354 40.800 -0.118 0.000 0.961 44 D HN 0.422 nan 8.370 nan 0.000 0.460 45 T N -1.559 112.882 114.554 -0.189 0.000 2.904 45 T HA -0.160 4.194 4.350 0.006 0.000 0.267 45 T C 1.925 176.580 174.700 -0.075 0.000 1.059 45 T CA 0.620 62.611 62.100 -0.181 0.000 1.137 45 T CB -0.532 68.218 68.868 -0.196 0.000 0.879 45 T HN 0.010 nan 8.240 nan 0.000 0.467 46 Y N 0.375 120.685 120.300 0.017 0.000 2.242 46 Y HA 0.118 4.670 4.550 0.004 0.000 0.291 46 Y C 2.264 178.070 175.900 -0.157 0.000 1.137 46 Y CA -0.185 57.851 58.100 -0.105 0.000 1.181 46 Y CB -1.160 37.250 38.460 -0.082 0.000 0.989 46 Y HN 0.264 nan 8.280 nan 0.000 0.527 47 Y N -0.401 119.987 120.300 0.147 0.000 2.220 47 Y HA -0.115 4.438 4.550 0.004 0.000 0.291 47 Y C 2.739 178.494 175.900 -0.241 0.000 1.129 47 Y CA 1.288 59.423 58.100 0.058 0.000 1.161 47 Y CB -0.259 38.253 38.460 0.086 0.000 0.997 47 Y HN -0.085 nan 8.280 nan 0.000 0.522 48 R N 0.468 120.792 120.500 -0.293 0.000 2.096 48 R HA -0.138 4.206 4.340 0.006 0.000 0.235 48 R C 2.131 178.161 176.300 -0.450 0.000 1.127 48 R CA 1.789 57.449 56.100 -0.733 0.000 0.968 48 R CB -0.486 29.518 30.300 -0.495 0.000 0.861 48 R HN 0.454 nan 8.270 nan 0.000 0.440 49 S N -1.680 113.897 115.700 -0.206 0.000 2.470 49 S HA 0.102 4.576 4.470 0.006 0.000 0.225 49 S C 1.358 175.904 174.600 -0.091 0.000 1.006 49 S CA 0.795 58.923 58.200 -0.120 0.000 0.934 49 S CB 0.379 63.545 63.200 -0.057 0.000 0.778 49 S HN 0.545 nan 8.310 nan 0.000 0.517 50 G N 0.681 109.431 108.800 -0.083 0.000 2.179 50 G HA2 -0.227 3.736 3.960 0.006 0.000 0.220 50 G HA3 -0.227 3.736 3.960 0.006 0.000 0.220 50 G C 0.466 175.293 174.900 -0.122 0.000 0.990 50 G CA 0.261 45.334 45.100 -0.046 0.000 0.646 50 G HN 0.576 nan 8.290 nan 0.000 0.517 51 L N -0.236 120.850 121.223 -0.230 0.000 2.083 51 L HA 0.301 4.644 4.340 0.006 0.000 0.209 51 L C 0.767 177.311 176.870 -0.543 0.000 1.083 51 L CA 1.382 55.956 54.840 -0.443 0.000 0.752 51 L CB -0.292 41.379 42.059 -0.646 0.000 0.899 51 L HN 0.295 nan 8.230 nan 0.000 0.433 52 Y N 0.373 120.506 120.300 -0.278 0.000 2.393 52 Y HA 0.526 5.083 4.550 0.010 0.000 0.341 52 Y C -2.105 173.681 175.900 -0.190 0.000 0.988 52 Y CA -3.762 54.106 58.100 -0.386 0.000 1.078 52 Y CB 0.583 38.464 38.460 -0.965 0.000 1.203 52 Y HN 0.002 nan 8.280 nan 0.000 0.453 53 P HA 0.399 nan 4.420 nan 0.000 0.277 53 P C -1.135 176.360 177.300 0.325 0.000 1.240 53 P CA -0.336 62.883 63.100 0.197 0.000 0.798 53 P CB 1.610 33.389 31.700 0.131 0.000 0.979 54 A N 3.800 126.767 122.820 0.245 0.000 2.312 54 A HA 0.532 4.855 4.320 0.006 0.000 0.326 54 A C -1.055 176.508 177.584 -0.036 0.000 1.172 54 A CA -1.490 50.610 52.037 0.104 0.000 0.821 54 A CB 0.057 19.084 19.000 0.044 0.000 1.166 54 A HN 0.435 nan 8.150 nan 0.000 0.493 55 P HA -0.039 nan 4.420 nan 0.000 0.219 55 P C -0.160 177.178 177.300 0.063 0.000 1.146 55 P CA 1.495 64.564 63.100 -0.052 0.000 0.808 55 P CB -0.282 31.390 31.700 -0.048 0.000 0.779 56 F N -2.984 116.950 119.950 -0.027 0.000 2.770 56 F HA 0.593 5.122 4.527 0.004 0.000 0.313 56 F C -1.889 173.840 175.800 -0.118 0.000 1.154 56 F CA -1.817 56.152 58.000 -0.051 0.000 0.923 56 F CB 0.387 39.358 39.000 -0.047 0.000 1.301 56 F HN -0.381 nan 8.300 nan 0.000 0.449 57 L N 2.697 124.028 121.223 0.179 0.000 2.362 57 L HA 0.659 5.003 4.340 0.006 0.000 0.271 57 L C -2.236 174.683 176.870 0.082 0.000 1.002 57 L CA -1.864 52.982 54.840 0.010 0.000 0.818 57 L CB 2.127 44.169 42.059 -0.028 0.000 1.298 57 L HN 0.573 nan 8.230 nan 0.000 0.420 58 P HA 0.114 nan 4.420 nan 0.000 0.271 58 P C -0.868 176.301 177.300 -0.218 0.000 1.218 58 P CA -0.225 62.796 63.100 -0.132 0.000 0.780 58 P CB 1.614 33.267 31.700 -0.079 0.000 0.901 59 S N 0.487 115.809 115.700 -0.631 0.000 2.503 59 S HA 0.651 5.125 4.470 0.006 0.000 0.301 59 S C 0.349 174.608 174.600 -0.569 0.000 1.087 59 S CA -0.470 57.292 58.200 -0.730 0.000 1.042 59 S CB 0.970 63.566 63.200 -1.006 0.000 1.043 59 S HN 0.649 nan 8.310 nan 0.000 0.489 60 G N 2.174 110.757 108.800 -0.360 0.000 2.553 60 G HA2 0.595 4.558 3.960 0.006 0.000 0.278 60 G HA3 0.595 4.558 3.960 0.006 0.000 0.278 60 G C -1.026 173.779 174.900 -0.158 0.000 1.349 60 G CA -0.472 44.486 45.100 -0.237 0.000 1.037 60 G HN 0.718 nan 8.290 nan 0.000 0.508 61 L N -1.377 119.732 121.223 -0.191 0.000 2.415 61 L HA 0.631 4.974 4.340 0.006 0.000 0.256 61 L C 0.446 177.046 176.870 -0.450 0.000 1.010 61 L CA -0.108 54.517 54.840 -0.358 0.000 0.826 61 L CB 2.062 43.754 42.059 -0.612 0.000 1.405 61 L HN 1.247 nan 8.230 nan 0.000 0.410 62 G N 1.100 109.639 108.800 -0.435 0.000 2.750 62 G HA2 0.080 4.043 3.960 0.006 0.000 0.686 62 G HA3 0.080 4.043 3.960 0.006 0.000 0.686 62 G C -0.188 174.684 174.900 -0.047 0.000 1.395 62 G CA -0.014 44.990 45.100 -0.160 0.000 0.918 62 G HN 1.194 nan 8.290 nan 0.000 0.594 63 A N 0.971 123.831 122.820 0.066 0.000 2.624 63 A HA 0.665 4.988 4.320 0.006 0.000 0.287 63 A C 0.382 178.144 177.584 0.296 0.000 1.087 63 A CA 1.102 53.243 52.037 0.174 0.000 0.964 63 A CB 0.399 19.475 19.000 0.126 0.000 1.231 63 A HN 1.079 nan 8.150 nan 0.000 0.551 64 E N 0.051 120.344 120.200 0.156 0.000 2.210 64 E HA 0.605 4.958 4.350 0.006 0.000 0.266 64 E C -0.147 176.255 176.600 -0.329 0.000 0.883 64 E CA -0.288 56.071 56.400 -0.068 0.000 0.761 64 E CB 1.686 31.386 29.700 -0.000 0.000 1.156 64 E HN 0.445 nan 8.360 nan 0.000 0.412 65 G N 1.611 109.836 108.800 -0.958 0.000 2.451 65 G HA2 0.626 4.589 3.960 0.006 0.000 0.292 65 G HA3 0.626 4.589 3.960 0.006 0.000 0.292 65 G C -1.777 172.655 174.900 -0.780 0.000 1.427 65 G CA -0.189 44.460 45.100 -0.753 0.000 0.792 65 G HN 0.680 nan 8.290 nan 0.000 0.498 66 A N -1.261 121.408 122.820 -0.250 0.000 2.549 66 A HA 1.088 5.412 4.320 0.006 0.000 0.297 66 A C 0.112 177.599 177.584 -0.161 0.000 1.061 66 A CA 0.454 52.473 52.037 -0.030 0.000 0.690 66 A CB 1.709 20.815 19.000 0.177 0.000 1.287 66 A HN 2.514 nan 8.150 nan 0.000 0.402 67 G N -0.812 107.865 108.800 -0.205 0.000 2.500 67 G HA2 0.584 4.548 3.960 0.006 0.000 0.299 67 G HA3 0.584 4.548 3.960 0.006 0.000 0.299 67 G C -1.692 173.046 174.900 -0.270 0.000 1.242 67 G CA 0.091 44.845 45.100 -0.577 0.000 0.859 67 G HN 1.314 nan 8.290 nan 0.000 0.481 68 V N 0.370 120.173 119.914 -0.185 0.000 2.581 68 V HA 0.532 4.655 4.120 0.006 0.000 0.303 68 V C 0.351 176.448 176.094 0.005 0.000 1.041 68 V CA -0.747 61.557 62.300 0.007 0.000 0.907 68 V CB 1.609 33.453 31.823 0.034 0.000 0.994 68 V HN 0.602 nan 8.190 nan 0.000 0.442 69 V N 3.557 123.490 119.914 0.031 0.000 2.479 69 V HA 0.098 4.221 4.120 0.006 0.000 0.281 69 V C 1.069 177.172 176.094 0.015 0.000 1.031 69 V CA 0.435 62.738 62.300 0.005 0.000 1.038 69 V CB 0.853 32.691 31.823 0.025 0.000 0.981 69 V HN 1.080 nan 8.190 nan 0.000 0.478 70 E N 3.162 123.361 120.200 -0.002 0.000 2.290 70 E HA 0.446 4.799 4.350 0.006 0.000 0.197 70 E C 0.517 177.118 176.600 0.001 0.000 0.948 70 E CA 0.669 57.070 56.400 0.001 0.000 0.895 70 E CB 0.718 30.414 29.700 -0.007 0.000 0.865 70 E HN 0.872 nan 8.360 nan 0.000 0.486 71 A N 0.032 122.849 122.820 -0.005 0.000 2.606 71 A HA 0.655 4.979 4.320 0.006 0.000 0.293 71 A C -1.610 175.974 177.584 0.000 0.000 1.082 71 A CA -0.570 51.466 52.037 -0.002 0.000 0.685 71 A CB 2.153 21.146 19.000 -0.011 0.000 1.284 71 A HN 0.020 nan 8.150 nan 0.000 0.408 72 V N 0.203 120.125 119.914 0.013 0.000 3.007 72 V HA 0.744 4.867 4.120 0.006 0.000 0.311 72 V C 0.799 176.905 176.094 0.021 0.000 1.120 72 V CA 0.201 62.517 62.300 0.026 0.000 0.980 72 V CB 2.281 34.141 31.823 0.061 0.000 1.033 72 V HN 1.627 nan 8.190 nan 0.000 0.429 73 G N 1.549 110.362 108.800 0.023 0.000 2.569 73 G HA2 0.203 4.167 3.960 0.006 0.000 0.249 73 G HA3 0.203 4.167 3.960 0.006 0.000 0.249 73 G C 0.478 175.391 174.900 0.023 0.000 1.216 73 G CA -0.065 45.045 45.100 0.017 0.000 0.845 73 G HN 0.777 nan 8.290 nan 0.000 0.568 74 D N 0.170 120.580 120.400 0.016 0.000 2.182 74 D HA -0.093 4.550 4.640 0.006 0.000 0.201 74 D C 1.917 178.228 176.300 0.019 0.000 0.986 74 D CA 1.188 55.197 54.000 0.015 0.000 0.847 74 D CB 0.288 41.094 40.800 0.010 0.000 0.942 74 D HN 0.684 nan 8.370 nan 0.000 0.467 75 E N -0.005 120.208 120.200 0.021 0.000 2.479 75 E HA 0.070 4.423 4.350 0.006 0.000 0.193 75 E C -0.020 176.600 176.600 0.033 0.000 1.049 75 E CA -0.150 56.263 56.400 0.023 0.000 0.870 75 E CB 1.048 30.759 29.700 0.019 0.000 0.944 75 E HN -0.010 nan 8.360 nan 0.000 0.492 76 V N 1.973 121.915 119.914 0.045 0.000 2.488 76 V HA 0.009 4.133 4.120 0.006 0.000 0.277 76 V C 1.282 177.410 176.094 0.057 0.000 1.046 76 V CA 0.680 63.023 62.300 0.072 0.000 0.986 76 V CB 1.179 33.068 31.823 0.110 0.000 0.989 76 V HN 0.297 nan 8.190 nan 0.000 0.475 77 T N 1.406 115.981 114.554 0.034 0.000 2.964 77 T HA 0.091 4.444 4.350 0.006 0.000 0.250 77 T C 1.588 176.259 174.700 -0.048 0.000 0.982 77 T CA -0.126 61.975 62.100 0.002 0.000 0.959 77 T CB 0.027 68.889 68.868 -0.010 0.000 1.141 77 T HN 0.395 nan 8.240 nan 0.000 0.494 78 R N -0.450 119.984 120.500 -0.110 0.000 2.148 78 R HA 0.263 4.607 4.340 0.006 0.000 0.223 78 R C -0.489 175.496 176.300 -0.524 0.000 1.088 78 R CA 0.826 56.713 56.100 -0.356 0.000 0.985 78 R CB 0.035 30.028 30.300 -0.512 0.000 0.880 78 R HN 0.349 nan 8.270 nan 0.000 0.451 79 F N -0.225 119.741 119.950 0.027 0.000 2.598 79 F HA 0.388 4.916 4.527 0.001 0.000 0.327 79 F C -0.279 175.536 175.800 0.024 0.000 1.057 79 F CA -0.887 57.132 58.000 0.030 0.000 0.957 79 F CB 1.563 40.585 39.000 0.035 0.000 1.278 79 F HN -0.213 nan 8.300 nan 0.000 0.484 80 K N -0.857 119.691 120.400 0.247 0.000 2.533 80 K HA 0.690 5.014 4.320 0.006 0.000 0.272 80 K C -1.764 174.907 176.600 0.118 0.000 0.985 80 K CA -1.039 55.331 56.287 0.138 0.000 0.876 80 K CB 1.675 34.227 32.500 0.088 0.000 1.452 80 K HN 0.309 nan 8.250 nan 0.000 0.439 81 V N 1.590 121.551 119.914 0.078 0.000 2.644 81 V HA 0.140 4.263 4.120 0.006 0.000 0.305 81 V C 1.468 177.603 176.094 0.067 0.000 1.053 81 V CA 2.128 64.465 62.300 0.060 0.000 1.186 81 V CB 0.091 31.938 31.823 0.041 0.000 0.895 81 V HN 1.130 nan 8.190 nan 0.000 0.490 82 G N 3.618 112.459 108.800 0.069 0.000 2.241 82 G HA2 -0.193 3.770 3.960 0.006 0.000 0.244 82 G HA3 -0.193 3.770 3.960 0.006 0.000 0.244 82 G C -0.001 174.964 174.900 0.107 0.000 0.998 82 G CA 0.047 45.194 45.100 0.079 0.000 0.621 82 G HN 0.678 nan 8.290 nan 0.000 0.519 83 D N 1.197 121.673 120.400 0.126 0.000 2.443 83 D HA 0.317 4.961 4.640 0.006 0.000 0.239 83 D C 0.981 177.390 176.300 0.182 0.000 1.136 83 D CA 0.265 54.363 54.000 0.164 0.000 0.879 83 D CB 0.425 41.373 40.800 0.247 0.000 1.195 83 D HN 0.383 nan 8.370 nan 0.000 0.443 84 R N 1.209 121.831 120.500 0.203 0.000 2.221 84 R HA 0.400 4.743 4.340 0.006 0.000 0.327 84 R C -0.116 176.342 176.300 0.263 0.000 1.033 84 R CA -0.662 55.621 56.100 0.305 0.000 0.887 84 R CB 1.004 31.432 30.300 0.213 0.000 1.057 84 R HN 0.263 nan 8.270 nan 0.000 0.455 85 V N -0.989 119.092 119.914 0.278 0.000 3.102 85 V HA 0.994 5.118 4.120 0.006 0.000 0.312 85 V C -0.717 175.531 176.094 0.256 0.000 1.135 85 V CA -1.026 61.398 62.300 0.207 0.000 1.022 85 V CB 2.081 33.918 31.823 0.023 0.000 1.056 85 V HN 0.816 nan 8.190 nan 0.000 0.436 86 A N 1.958 124.931 122.820 0.255 0.000 2.515 86 A HA 1.043 5.366 4.320 0.006 0.000 0.296 86 A C -1.329 176.433 177.584 0.295 0.000 1.094 86 A CA -0.583 51.587 52.037 0.223 0.000 0.718 86 A CB 1.978 21.127 19.000 0.247 0.000 1.307 86 A HN 2.226 nan 8.150 nan 0.000 0.408 87 Y N -2.169 118.226 120.300 0.158 0.000 2.581 87 Y HA 0.711 5.263 4.550 0.004 0.000 0.337 87 Y C 0.311 176.294 175.900 0.138 0.000 1.108 87 Y CA -0.492 57.694 58.100 0.144 0.000 1.033 87 Y CB 1.330 39.862 38.460 0.121 0.000 1.318 87 Y HN 0.861 nan 8.280 nan 0.000 0.459 88 G N 0.364 109.311 108.800 0.245 0.000 3.651 88 G HA2 0.427 4.391 3.960 0.006 0.000 0.267 88 G HA3 0.427 4.391 3.960 0.006 0.000 0.267 88 G C -0.443 174.584 174.900 0.212 0.000 1.009 88 G CA 0.318 45.521 45.100 0.171 0.000 0.866 88 G HN 1.001 nan 8.290 nan 0.000 0.488 89 T N -3.168 111.542 114.554 0.260 0.000 2.841 89 T HA 0.838 5.191 4.350 0.006 0.000 0.296 89 T C 0.084 174.899 174.700 0.190 0.000 1.166 89 T CA -0.028 62.190 62.100 0.197 0.000 1.007 89 T CB 2.499 71.461 68.868 0.157 0.000 1.253 89 T HN 1.640 nan 8.240 nan 0.000 0.511 90 G N 0.809 109.682 108.800 0.121 0.000 2.331 90 G HA2 0.308 4.271 3.960 0.006 0.000 0.479 90 G HA3 0.308 4.271 3.960 0.006 0.000 0.479 90 G C -3.007 171.925 174.900 0.053 0.000 1.262 90 G CA -0.429 44.718 45.100 0.078 0.000 1.029 90 G HN 0.884 nan 8.290 nan 0.000 0.487 91 P HA 0.523 nan 4.420 nan 0.000 0.272 91 P C -0.120 177.192 177.300 0.020 0.000 1.240 91 P CA -0.477 62.623 63.100 -0.000 0.000 0.791 91 P CB 0.570 32.266 31.700 -0.006 0.000 0.978 92 L N 0.463 121.619 121.223 -0.113 0.000 2.483 92 L HA 0.298 4.642 4.340 0.006 0.000 0.275 92 L C 1.744 178.579 176.870 -0.058 0.000 1.220 92 L CA 1.745 56.476 54.840 -0.182 0.000 0.833 92 L CB -0.636 41.227 42.059 -0.327 0.000 1.102 92 L HN 0.942 nan 8.230 nan 0.000 0.490 93 G N 1.092 109.794 108.800 -0.163 0.000 2.559 93 G HA2 -0.100 3.863 3.960 0.006 0.000 0.202 93 G HA3 -0.100 3.863 3.960 0.006 0.000 0.202 93 G C 0.887 175.528 174.900 -0.431 0.000 0.992 93 G CA 0.468 45.464 45.100 -0.174 0.000 0.764 93 G HN 0.889 nan 8.290 nan 0.000 0.525 94 A N -0.053 122.474 122.820 -0.489 0.000 2.024 94 A HA 0.151 4.475 4.320 0.006 0.000 0.220 94 A C 1.285 178.928 177.584 0.099 0.000 1.164 94 A CA 1.255 53.154 52.037 -0.230 0.000 0.643 94 A CB -0.482 18.564 19.000 0.076 0.000 0.806 94 A HN 0.595 nan 8.150 nan 0.000 0.451 95 Y N 1.734 121.971 120.300 -0.105 0.000 3.096 95 Y HA 0.293 4.846 4.550 0.005 0.000 0.377 95 Y C 0.951 176.854 175.900 0.005 0.000 1.107 95 Y CA -0.137 57.946 58.100 -0.027 0.000 2.045 95 Y CB -0.934 37.518 38.460 -0.013 0.000 2.203 95 Y HN 0.400 nan 8.280 nan 0.000 0.408 96 S N -2.353 113.438 115.700 0.152 0.000 2.615 96 S HA 0.290 4.764 4.470 0.006 0.000 0.269 96 S C 0.501 175.217 174.600 0.193 0.000 1.161 96 S CA -0.846 57.466 58.200 0.187 0.000 0.817 96 S CB 1.375 64.678 63.200 0.172 0.000 1.131 96 S HN 0.385 nan 8.310 nan 0.000 0.467 97 E N -0.286 120.047 120.200 0.221 0.000 2.371 97 E HA 0.204 4.557 4.350 0.006 0.000 0.194 97 E C -0.134 176.553 176.600 0.145 0.000 1.012 97 E CA 0.397 56.886 56.400 0.149 0.000 0.860 97 E CB 0.037 29.808 29.700 0.117 0.000 0.811 97 E HN 0.332 nan 8.360 nan 0.000 0.502 98 V N 1.642 121.692 119.914 0.226 0.000 2.525 98 V HA 0.271 4.395 4.120 0.006 0.000 0.299 98 V C -1.410 174.878 176.094 0.323 0.000 1.034 98 V CA -0.988 61.433 62.300 0.201 0.000 0.863 98 V CB 1.376 33.263 31.823 0.107 0.000 0.999 98 V HN 0.244 nan 8.190 nan 0.000 0.423 99 H N 3.419 122.545 119.070 0.095 0.000 2.589 99 H HA 0.752 5.311 4.556 0.005 0.000 0.351 99 H C -1.323 173.978 175.328 -0.045 0.000 1.074 99 H CA -0.528 55.543 56.048 0.037 0.000 1.203 99 H CB 2.013 31.777 29.762 0.003 0.000 1.558 99 H HN 0.391 nan 8.280 nan 0.000 0.522 100 V N 7.551 127.250 119.914 -0.359 0.000 2.384 100 V HA 0.445 4.568 4.120 0.006 0.000 0.287 100 V C -0.229 175.529 176.094 -0.559 0.000 1.020 100 V CA -0.629 61.464 62.300 -0.345 0.000 0.850 100 V CB 0.824 32.572 31.823 -0.125 0.000 0.987 100 V HN 0.739 nan 8.190 nan 0.000 0.436 101 L N 3.040 123.972 121.223 -0.484 0.000 2.568 101 L HA 0.839 5.183 4.340 0.006 0.000 0.257 101 L C -3.069 173.673 176.870 -0.214 0.000 1.024 101 L CA -2.396 52.209 54.840 -0.392 0.000 0.854 101 L CB 2.225 43.964 42.059 -0.534 0.000 1.460 101 L HN 0.275 nan 8.230 nan 0.000 0.409 102 P HA 0.050 nan 4.420 nan 0.000 0.268 102 P C 0.001 177.281 177.300 -0.033 0.000 1.208 102 P CA -0.079 62.989 63.100 -0.052 0.000 0.777 102 P CB 0.512 32.202 31.700 -0.017 0.000 0.875 103 E N 1.781 122.000 120.200 0.032 0.000 2.204 103 E HA -0.162 4.191 4.350 0.006 0.000 0.194 103 E C 1.507 178.220 176.600 0.189 0.000 0.989 103 E CA 1.050 57.526 56.400 0.127 0.000 0.824 103 E CB -0.671 29.172 29.700 0.240 0.000 0.756 103 E HN 0.376 nan 8.360 nan 0.000 0.477 104 A N 1.414 124.307 122.820 0.123 0.000 2.125 104 A HA -0.149 4.174 4.320 0.006 0.000 0.219 104 A C 1.439 179.102 177.584 0.132 0.000 1.156 104 A CA 1.473 53.585 52.037 0.125 0.000 0.671 104 A CB -0.592 18.457 19.000 0.082 0.000 0.794 104 A HN 0.346 nan 8.150 nan 0.000 0.459 105 N N -1.520 117.242 118.700 0.104 0.000 2.336 105 N HA 0.257 5.001 4.740 0.006 0.000 0.189 105 N C -0.413 175.195 175.510 0.163 0.000 1.113 105 N CA -0.088 53.034 53.050 0.120 0.000 0.858 105 N CB 0.362 38.893 38.487 0.074 0.000 0.970 105 N HN 0.334 nan 8.380 nan 0.000 0.471 106 L N 1.091 122.405 121.223 0.151 0.000 2.325 106 L HA 0.541 4.885 4.340 0.006 0.000 0.278 106 L C -0.483 176.611 176.870 0.373 0.000 1.023 106 L CA -1.068 53.849 54.840 0.127 0.000 0.811 106 L CB 1.538 43.403 42.059 -0.323 0.000 1.249 106 L HN -0.092 nan 8.230 nan 0.000 0.431 107 V N 0.457 120.590 119.914 0.364 0.000 2.914 107 V HA 0.633 4.756 4.120 0.006 0.000 0.314 107 V C -0.486 175.858 176.094 0.417 0.000 1.084 107 V CA -1.159 61.403 62.300 0.436 0.000 0.963 107 V CB 1.807 33.850 31.823 0.367 0.000 1.025 107 V HN 0.662 nan 8.190 nan 0.000 0.432 108 K N 2.558 123.187 120.400 0.382 0.000 2.249 108 K HA 0.595 4.918 4.320 0.006 0.000 0.280 108 K C -0.926 175.711 176.600 0.062 0.000 1.033 108 K CA -0.336 56.113 56.287 0.269 0.000 0.946 108 K CB 1.266 33.880 32.500 0.190 0.000 1.005 108 K HN 0.611 nan 8.250 nan 0.000 0.469 109 L N 2.882 124.110 121.223 0.009 0.000 2.275 109 L HA 0.330 4.674 4.340 0.006 0.000 0.288 109 L C 0.362 177.119 176.870 -0.189 0.000 1.046 109 L CA -0.723 54.008 54.840 -0.183 0.000 0.805 109 L CB 1.518 43.503 42.059 -0.124 0.000 1.193 109 L HN 0.738 nan 8.230 nan 0.000 0.426 110 A N 2.046 124.694 122.820 -0.286 0.000 2.406 110 A HA 0.071 4.394 4.320 0.006 0.000 0.243 110 A C 0.772 178.249 177.584 -0.178 0.000 1.082 110 A CA -0.333 51.590 52.037 -0.190 0.000 0.786 110 A CB 0.207 19.093 19.000 -0.191 0.000 1.029 110 A HN 0.820 nan 8.150 nan 0.000 0.495 111 D N 0.660 120.983 120.400 -0.128 0.000 2.178 111 D HA -0.147 4.497 4.640 0.006 0.000 0.201 111 D C 2.301 178.518 176.300 -0.139 0.000 0.980 111 D CA 1.981 55.904 54.000 -0.129 0.000 0.842 111 D CB -0.277 40.471 40.800 -0.086 0.000 0.948 111 D HN 0.668 nan 8.370 nan 0.000 0.472 112 S N -0.219 115.410 115.700 -0.118 0.000 2.442 112 S HA -0.095 4.378 4.470 0.006 0.000 0.236 112 S C 1.012 175.547 174.600 -0.108 0.000 1.007 112 S CA 0.057 58.198 58.200 -0.098 0.000 0.965 112 S CB -0.157 62.999 63.200 -0.073 0.000 0.773 112 S HN 0.094 nan 8.310 nan 0.000 0.504 113 V N 3.068 122.890 119.914 -0.153 0.000 2.398 113 V HA 0.626 4.750 4.120 0.006 0.000 0.286 113 V C 0.159 176.138 176.094 -0.192 0.000 1.026 113 V CA -0.488 61.732 62.300 -0.133 0.000 0.868 113 V CB 1.318 33.046 31.823 -0.159 0.000 0.982 113 V HN 0.610 nan 8.190 nan 0.000 0.443 114 S N 5.784 121.400 115.700 -0.140 0.000 2.632 114 S HA 0.369 4.842 4.470 0.006 0.000 0.267 114 S C 0.730 175.258 174.600 -0.120 0.000 1.276 114 S CA -0.269 57.811 58.200 -0.199 0.000 0.998 114 S CB 0.778 63.926 63.200 -0.087 0.000 0.953 114 S HN 0.587 nan 8.310 nan 0.000 0.547 115 F N 1.018 120.975 119.950 0.011 0.000 2.171 115 F HA 0.042 4.572 4.527 0.004 0.000 0.300 115 F C 2.388 178.195 175.800 0.013 0.000 1.090 115 F CA 1.356 59.365 58.000 0.014 0.000 1.293 115 F CB -1.147 37.861 39.000 0.013 0.000 1.013 115 F HN 0.602 nan 8.300 nan 0.000 0.486 116 E N 0.005 120.317 120.200 0.187 0.000 2.077 116 E HA -0.207 4.146 4.350 0.006 0.000 0.193 116 E C 2.142 178.793 176.600 0.084 0.000 0.989 116 E CA 1.325 57.789 56.400 0.108 0.000 0.800 116 E CB -0.429 29.315 29.700 0.073 0.000 0.746 116 E HN 0.466 nan 8.360 nan 0.000 0.452 117 Q N 0.059 119.905 119.800 0.077 0.000 2.084 117 Q HA -0.115 4.229 4.340 0.006 0.000 0.202 117 Q C 2.273 178.343 176.000 0.117 0.000 0.978 117 Q CA 1.389 57.239 55.803 0.080 0.000 0.844 117 Q CB -0.229 28.549 28.738 0.068 0.000 0.898 117 Q HN 0.319 nan 8.270 nan 0.000 0.426 118 A N 1.046 123.957 122.820 0.152 0.000 1.933 118 A HA -0.089 4.234 4.320 0.006 0.000 0.218 118 A C 2.259 179.910 177.584 0.110 0.000 1.175 118 A CA 1.529 53.685 52.037 0.198 0.000 0.628 118 A CB -0.686 18.454 19.000 0.233 0.000 0.814 118 A HN 0.391 nan 8.150 nan 0.000 0.444 119 A N -0.854 122.012 122.820 0.076 0.000 2.067 119 A HA 0.381 4.705 4.320 0.006 0.000 0.219 119 A C 1.746 179.344 177.584 0.023 0.000 1.158 119 A CA 1.429 53.475 52.037 0.015 0.000 0.661 119 A CB -0.444 18.559 19.000 0.005 0.000 0.801 119 A HN 1.135 nan 8.150 nan 0.000 0.452 120 A N -1.673 121.175 122.820 0.046 0.000 2.827 120 A HA 0.608 4.932 4.320 0.006 0.000 0.300 120 A C 0.580 178.194 177.584 0.051 0.000 1.237 120 A CA 0.067 52.131 52.037 0.044 0.000 0.964 120 A CB -0.068 18.958 19.000 0.044 0.000 1.143 120 A HN 0.600 nan 8.150 nan 0.000 0.554 121 L N -2.642 118.611 121.223 0.050 0.000 3.188 121 L HA 0.247 4.591 4.340 0.006 0.000 0.327 121 L C 1.603 178.476 176.870 0.005 0.000 1.009 121 L CA 0.564 55.425 54.840 0.035 0.000 1.373 121 L CB -0.302 41.788 42.059 0.051 0.000 2.331 121 L HN 0.235 nan 8.230 nan 0.000 0.594 122 M N -0.044 119.570 119.600 0.022 0.000 2.286 122 M HA -0.221 4.263 4.480 0.006 0.000 0.262 122 M C 2.227 178.547 176.300 0.033 0.000 1.071 122 M CA 2.481 57.789 55.300 0.014 0.000 1.091 122 M CB -1.159 31.466 32.600 0.041 0.000 1.260 122 M HN 0.402 nan 8.290 nan 0.000 0.442 123 L N -0.202 121.056 121.223 0.059 0.000 2.027 123 L HA -0.235 4.108 4.340 0.006 0.000 0.206 123 L C 2.281 179.207 176.870 0.094 0.000 1.074 123 L CA 1.641 56.537 54.840 0.094 0.000 0.745 123 L CB -0.286 41.840 42.059 0.111 0.000 0.898 123 L HN 0.209 nan 8.230 nan 0.000 0.433 124 K N 0.068 120.519 120.400 0.084 0.000 2.097 124 K HA -0.052 4.271 4.320 0.006 0.000 0.205 124 K C 1.927 178.545 176.600 0.031 0.000 1.050 124 K CA 1.214 57.549 56.287 0.080 0.000 0.938 124 K CB -0.924 31.632 32.500 0.093 0.000 0.718 124 K HN 0.469 nan 8.250 nan 0.000 0.442 125 G N 0.775 109.599 108.800 0.040 0.000 2.421 125 G HA2 -0.222 3.742 3.960 0.006 0.000 0.216 125 G HA3 -0.222 3.742 3.960 0.006 0.000 0.216 125 G C 1.454 176.381 174.900 0.046 0.000 1.171 125 G CA 0.704 45.845 45.100 0.069 0.000 0.775 125 G HN 0.145 nan 8.290 nan 0.000 0.543 126 L N 0.472 121.709 121.223 0.023 0.000 2.093 126 L HA -0.076 4.267 4.340 0.006 0.000 0.208 126 L C 3.178 180.034 176.870 -0.024 0.000 1.085 126 L CA 1.407 56.270 54.840 0.039 0.000 0.755 126 L CB -0.733 41.384 42.059 0.098 0.000 0.904 126 L HN 0.192 nan 8.230 nan 0.000 0.435 127 T N -0.444 114.066 114.554 -0.073 0.000 2.708 127 T HA -0.159 4.194 4.350 0.006 0.000 0.266 127 T C 2.005 176.231 174.700 -0.790 0.000 1.037 127 T CA 1.412 63.300 62.100 -0.355 0.000 1.146 127 T CB -0.231 68.559 68.868 -0.130 0.000 0.865 127 T HN 0.063 nan 8.240 nan 0.000 0.435 128 V N 2.196 121.796 119.914 -0.524 0.000 2.407 128 V HA -0.219 3.905 4.120 0.006 0.000 0.248 128 V C 2.688 178.208 176.094 -0.956 0.000 1.055 128 V CA 2.056 63.964 62.300 -0.655 0.000 1.049 128 V CB -0.853 30.734 31.823 -0.394 0.000 0.662 128 V HN 0.507 nan 8.190 nan 0.000 0.455 129 Q N 1.182 120.451 119.800 -0.885 0.000 2.030 129 Q HA -0.274 4.070 4.340 0.006 0.000 0.204 129 Q C 2.144 177.814 176.000 -0.550 0.000 0.986 129 Q CA 2.847 58.072 55.803 -0.963 0.000 0.843 129 Q CB -0.972 27.579 28.738 -0.312 0.000 0.904 129 Q HN 0.792 nan 8.270 nan 0.000 0.420 130 Y N -0.254 119.809 120.300 -0.396 0.000 2.293 130 Y HA 0.066 4.624 4.550 0.013 0.000 0.291 130 Y C 1.744 177.367 175.900 -0.461 0.000 1.137 130 Y CA 0.948 58.811 58.100 -0.395 0.000 1.202 130 Y CB -0.653 37.499 38.460 -0.514 0.000 0.990 130 Y HN 0.126 nan 8.280 nan 0.000 0.537 131 L N 0.121 120.801 121.223 -0.904 0.000 2.017 131 L HA -0.173 4.171 4.340 0.006 0.000 0.208 131 L C 2.325 179.003 176.870 -0.321 0.000 1.073 131 L CA 1.467 55.934 54.840 -0.621 0.000 0.745 131 L CB -0.482 41.006 42.059 -0.952 0.000 0.894 131 L HN 0.316 nan 8.230 nan 0.000 0.432 132 L N -1.445 119.470 121.223 -0.513 0.000 2.477 132 L HA 0.041 4.384 4.340 0.006 0.000 0.220 132 L C 2.364 179.123 176.870 -0.185 0.000 1.106 132 L CA 0.112 54.744 54.840 -0.346 0.000 0.851 132 L CB -0.184 41.520 42.059 -0.593 0.000 0.994 132 L HN 0.208 nan 8.230 nan 0.000 0.462 133 R N -0.574 119.798 120.500 -0.214 0.000 2.287 133 R HA 0.155 4.498 4.340 0.006 0.000 0.197 133 R C 1.590 177.899 176.300 0.016 0.000 0.900 133 R CA 0.422 56.475 56.100 -0.077 0.000 1.052 133 R CB 0.351 30.607 30.300 -0.073 0.000 1.117 133 R HN 0.411 nan 8.270 nan 0.000 0.568 134 Q N -0.748 119.088 119.800 0.060 0.000 2.581 134 Q HA 0.154 4.497 4.340 0.006 0.000 0.222 134 Q C 1.597 177.753 176.000 0.259 0.000 0.904 134 Q CA 0.743 56.661 55.803 0.191 0.000 0.923 134 Q CB 0.291 29.247 28.738 0.362 0.000 1.117 134 Q HN 0.026 nan 8.270 nan 0.000 0.618 135 T N 0.313 115.026 114.554 0.265 0.000 2.759 135 T HA -0.149 4.204 4.350 0.006 0.000 0.269 135 T C -0.284 174.591 174.700 0.293 0.000 1.042 135 T CA 1.454 63.748 62.100 0.324 0.000 1.140 135 T CB -0.111 68.922 68.868 0.274 0.000 0.864 135 T HN 0.190 nan 8.240 nan 0.000 0.455 136 Y N 0.492 120.864 120.300 0.120 0.000 2.399 136 Y HA 0.332 4.885 4.550 0.006 0.000 0.327 136 Y C -1.241 174.701 175.900 0.070 0.000 1.111 136 Y CA -1.196 56.948 58.100 0.072 0.000 1.047 136 Y CB 1.268 39.751 38.460 0.038 0.000 1.259 136 Y HN -0.124 nan 8.280 nan 0.000 0.434 137 Q N 5.844 125.440 119.800 -0.342 0.000 2.452 137 Q HA 0.313 4.657 4.340 0.006 0.000 0.230 137 Q C -0.254 175.676 176.000 -0.117 0.000 1.180 137 Q CA -0.641 55.059 55.803 -0.173 0.000 0.914 137 Q CB 0.621 29.253 28.738 -0.178 0.000 1.408 137 Q HN 0.553 nan 8.270 nan 0.000 0.520 138 V N 0.837 120.836 119.914 0.143 0.000 2.529 138 V HA 0.173 4.297 4.120 0.006 0.000 0.292 138 V C 0.142 176.297 176.094 0.101 0.000 1.028 138 V CA -0.465 61.975 62.300 0.234 0.000 1.074 138 V CB 0.287 32.247 31.823 0.229 0.000 0.958 138 V HN 0.419 nan 8.190 nan 0.000 0.481 139 K N 4.452 124.904 120.400 0.087 0.000 2.095 139 K HA 0.533 4.856 4.320 0.006 0.000 0.252 139 K C -2.684 173.938 176.600 0.037 0.000 0.977 139 K CA -1.997 54.315 56.287 0.042 0.000 0.900 139 K CB 1.092 33.601 32.500 0.015 0.000 1.060 139 K HN 0.425 nan 8.250 nan 0.000 0.449 140 P HA -0.010 nan 4.420 nan 0.000 0.268 140 P C 0.744 178.032 177.300 -0.021 0.000 1.205 140 P CA 0.817 63.919 63.100 0.003 0.000 0.771 140 P CB 0.439 32.141 31.700 0.003 0.000 0.858 141 G N 1.394 110.162 108.800 -0.054 0.000 2.336 141 G HA2 -0.248 3.716 3.960 0.006 0.000 0.233 141 G HA3 -0.248 3.716 3.960 0.006 0.000 0.233 141 G C 0.128 174.955 174.900 -0.123 0.000 1.053 141 G CA -0.287 44.755 45.100 -0.097 0.000 0.625 141 G HN 0.569 nan 8.290 nan 0.000 0.511 142 E N 0.600 120.763 120.200 -0.061 0.000 2.414 142 E HA 0.354 4.707 4.350 0.006 0.000 0.263 142 E C 0.245 176.783 176.600 -0.102 0.000 1.000 142 E CA 0.150 56.522 56.400 -0.047 0.000 0.914 142 E CB 0.722 30.451 29.700 0.048 0.000 0.948 142 E HN 0.442 nan 8.360 nan 0.000 0.444 143 I N 5.412 125.907 120.570 -0.125 0.000 2.312 143 I HA 0.264 4.437 4.170 0.006 0.000 0.290 143 I C 0.253 176.348 176.117 -0.037 0.000 1.008 143 I CA -0.364 60.848 61.300 -0.147 0.000 1.226 143 I CB 0.275 38.163 38.000 -0.187 0.000 1.371 143 I HN 0.343 nan 8.210 nan 0.000 0.468 144 I N 4.299 124.887 120.570 0.031 0.000 2.740 144 I HA 0.612 4.786 4.170 0.006 0.000 0.303 144 I C -1.265 174.932 176.117 0.134 0.000 1.044 144 I CA -1.128 60.214 61.300 0.069 0.000 1.064 144 I CB 2.200 40.303 38.000 0.172 0.000 1.249 144 I HN 0.337 nan 8.210 nan 0.000 0.433 145 L N 4.820 126.097 121.223 0.090 0.000 2.295 145 L HA 0.605 4.948 4.340 0.006 0.000 0.285 145 L C -1.648 175.323 176.870 0.168 0.000 1.035 145 L CA -0.065 54.822 54.840 0.078 0.000 0.806 145 L CB 1.272 43.301 42.059 -0.050 0.000 1.214 145 L HN 0.616 nan 8.230 nan 0.000 0.426 146 F N 4.569 124.556 119.950 0.062 0.000 2.612 146 F HA 0.426 4.956 4.527 0.004 0.000 0.332 146 F C -0.098 175.758 175.800 0.092 0.000 1.167 146 F CA -0.543 57.551 58.000 0.157 0.000 0.970 146 F CB 0.740 39.829 39.000 0.149 0.000 1.234 146 F HN 0.513 nan 8.300 nan 0.000 0.453 147 H N 3.943 123.150 119.070 0.228 0.000 2.690 147 H HA 0.397 4.956 4.556 0.005 0.000 0.365 147 H C 0.767 176.305 175.328 0.350 0.000 1.142 147 H CA 0.872 57.052 56.048 0.220 0.000 1.417 147 H CB 1.175 30.970 29.762 0.053 0.000 1.446 147 H HN 0.879 nan 8.280 nan 0.000 0.599 148 A N 1.552 124.625 122.820 0.423 0.000 2.610 148 A HA -0.221 4.102 4.320 0.006 0.000 0.299 148 A C 1.696 179.498 177.584 0.363 0.000 1.487 148 A CA 0.806 53.061 52.037 0.365 0.000 0.743 148 A CB -1.920 17.260 19.000 0.299 0.000 1.070 148 A HN 0.894 nan 8.150 nan 0.000 0.439 149 A N -0.689 122.322 122.820 0.319 0.000 2.125 149 A HA 0.290 4.613 4.320 0.006 0.000 0.219 149 A C 2.127 179.805 177.584 0.156 0.000 1.156 149 A CA 1.860 54.023 52.037 0.210 0.000 0.671 149 A CB -0.398 18.698 19.000 0.160 0.000 0.794 149 A HN 2.236 nan 8.150 nan 0.000 0.459 150 A N -0.694 122.252 122.820 0.209 0.000 2.308 150 A HA 0.506 4.830 4.320 0.006 0.000 0.217 150 A C 1.353 179.085 177.584 0.247 0.000 1.216 150 A CA 0.628 52.831 52.037 0.278 0.000 0.864 150 A CB -0.584 18.574 19.000 0.263 0.000 0.902 150 A HN 0.609 nan 8.150 nan 0.000 0.499 151 G N -1.446 107.490 108.800 0.227 0.000 2.553 151 G HA2 0.393 4.356 3.960 0.006 0.000 0.278 151 G HA3 0.393 4.356 3.960 0.006 0.000 0.278 151 G C 1.135 176.159 174.900 0.207 0.000 1.349 151 G CA 0.068 45.304 45.100 0.227 0.000 1.037 151 G HN 0.371 nan 8.290 nan 0.000 0.508 152 G N -1.330 107.596 108.800 0.210 0.000 2.459 152 G HA2 -0.168 3.795 3.960 0.006 0.000 0.217 152 G HA3 -0.168 3.795 3.960 0.006 0.000 0.217 152 G C 1.629 176.628 174.900 0.164 0.000 1.183 152 G CA 1.535 46.735 45.100 0.167 0.000 0.776 152 G HN 0.438 nan 8.290 nan 0.000 0.552 153 V N 1.353 121.404 119.914 0.229 0.000 2.407 153 V HA 0.027 4.150 4.120 0.006 0.000 0.245 153 V C 3.145 179.271 176.094 0.052 0.000 1.041 153 V CA 1.808 64.226 62.300 0.197 0.000 1.040 153 V CB -0.967 31.093 31.823 0.395 0.000 0.671 153 V HN 0.442 nan 8.190 nan 0.000 0.455 154 G N -0.301 108.575 108.800 0.127 0.000 2.440 154 G HA2 -0.245 3.719 3.960 0.006 0.000 0.218 154 G HA3 -0.245 3.719 3.960 0.006 0.000 0.218 154 G C 1.837 176.637 174.900 -0.168 0.000 1.154 154 G CA 1.267 46.293 45.100 -0.124 0.000 0.767 154 G HN 0.503 nan 8.290 nan 0.000 0.552 155 S N 0.283 115.981 115.700 -0.004 0.000 2.368 155 S HA -0.070 4.403 4.470 0.006 0.000 0.225 155 S C 2.224 176.786 174.600 -0.063 0.000 1.030 155 S CA 0.757 58.951 58.200 -0.011 0.000 0.999 155 S CB -0.207 63.063 63.200 0.118 0.000 0.844 155 S HN 0.143 nan 8.310 nan 0.000 0.459 156 L N 1.535 122.732 121.223 -0.042 0.000 2.093 156 L HA 0.051 4.394 4.340 0.006 0.000 0.208 156 L C 2.633 179.467 176.870 -0.059 0.000 1.085 156 L CA 1.558 56.388 54.840 -0.017 0.000 0.755 156 L CB -1.746 40.331 42.059 0.030 0.000 0.904 156 L HN 0.300 nan 8.230 nan 0.000 0.435 157 A N -1.462 121.201 122.820 -0.260 0.000 1.902 157 A HA -0.247 4.077 4.320 0.006 0.000 0.217 157 A C 2.545 179.957 177.584 -0.286 0.000 1.181 157 A CA 1.845 53.600 52.037 -0.469 0.000 0.623 157 A CB -1.203 17.009 19.000 -1.314 0.000 0.818 157 A HN 0.515 nan 8.150 nan 0.000 0.443 158 C N -0.876 118.281 119.300 -0.237 0.000 2.413 158 C HA -0.151 4.312 4.460 0.006 0.000 0.276 158 C C 2.948 177.908 174.990 -0.050 0.000 1.248 158 C CA 1.326 60.272 59.018 -0.121 0.000 1.742 158 C CB -1.392 26.282 27.740 -0.110 0.000 2.017 158 C HN 0.688 nan 8.230 nan 0.000 0.481 159 Q N -1.434 118.340 119.800 -0.042 0.000 2.083 159 Q HA -0.186 4.157 4.340 0.006 0.000 0.198 159 Q C 2.270 178.287 176.000 0.028 0.000 0.969 159 Q CA 1.336 57.126 55.803 -0.022 0.000 0.838 159 Q CB -0.269 28.442 28.738 -0.045 0.000 0.900 159 Q HN 0.776 nan 8.270 nan 0.000 0.436 160 W N 1.026 122.252 121.300 -0.123 0.000 2.388 160 W HA -0.006 4.656 4.660 0.004 0.000 0.294 160 W C 2.152 178.618 176.519 -0.089 0.000 1.212 160 W CA 1.513 58.792 57.345 -0.109 0.000 1.271 160 W CB -0.315 29.058 29.460 -0.144 0.000 1.126 160 W HN 0.143 nan 8.180 nan 0.000 0.535 161 A N 0.483 123.408 122.820 0.174 0.000 1.902 161 A HA -0.250 4.073 4.320 0.006 0.000 0.217 161 A C 2.082 179.720 177.584 0.090 0.000 1.181 161 A CA 2.146 54.244 52.037 0.101 0.000 0.623 161 A CB -0.928 18.095 19.000 0.040 0.000 0.818 161 A HN 0.300 nan 8.150 nan 0.000 0.443 162 K N -0.277 120.161 120.400 0.064 0.000 2.057 162 K HA -0.100 4.223 4.320 0.006 0.000 0.207 162 K C 2.103 178.723 176.600 0.033 0.000 1.049 162 K CA 1.307 57.621 56.287 0.045 0.000 0.931 162 K CB -0.343 32.171 32.500 0.025 0.000 0.714 162 K HN 0.355 nan 8.250 nan 0.000 0.440 163 A N 0.858 123.693 122.820 0.024 0.000 1.933 163 A HA -0.108 4.216 4.320 0.006 0.000 0.218 163 A C 1.878 179.486 177.584 0.040 0.000 1.175 163 A CA 1.026 53.058 52.037 -0.008 0.000 0.628 163 A CB -0.387 18.550 19.000 -0.105 0.000 0.814 163 A HN 0.283 nan 8.150 nan 0.000 0.444 164 L N -1.034 120.254 121.223 0.108 0.000 2.376 164 L HA 0.103 4.446 4.340 0.006 0.000 0.219 164 L C 1.807 178.714 176.870 0.061 0.000 1.133 164 L CA 1.341 56.251 54.840 0.115 0.000 0.816 164 L CB -1.428 40.728 42.059 0.162 0.000 0.933 164 L HN 0.727 nan 8.230 nan 0.000 0.449 165 G N -1.063 107.762 108.800 0.042 0.000 2.149 165 G HA2 -0.146 3.817 3.960 0.006 0.000 0.235 165 G HA3 -0.146 3.817 3.960 0.006 0.000 0.235 165 G C 0.404 175.301 174.900 -0.005 0.000 1.018 165 G CA 0.294 45.403 45.100 0.015 0.000 0.728 165 G HN 0.702 nan 8.290 nan 0.000 0.508 166 A N -0.472 122.354 122.820 0.010 0.000 2.294 166 A HA 0.831 5.154 4.320 0.006 0.000 0.330 166 A C 0.312 177.865 177.584 -0.053 0.000 1.133 166 A CA -0.593 51.435 52.037 -0.015 0.000 0.836 166 A CB 0.914 19.937 19.000 0.039 0.000 1.190 166 A HN 0.323 nan 8.150 nan 0.000 0.492 167 K N 1.453 121.758 120.400 -0.158 0.000 2.300 167 K HA 0.351 4.674 4.320 0.006 0.000 0.264 167 K C -1.078 175.536 176.600 0.025 0.000 1.083 167 K CA -0.020 56.116 56.287 -0.252 0.000 0.958 167 K CB 1.075 32.977 32.500 -0.996 0.000 1.318 167 K HN 0.598 nan 8.250 nan 0.000 0.448 168 L N 4.936 126.276 121.223 0.194 0.000 2.276 168 L HA 0.400 4.743 4.340 0.006 0.000 0.286 168 L C -0.721 176.337 176.870 0.313 0.000 1.061 168 L CA -0.499 54.476 54.840 0.225 0.000 0.807 168 L CB 0.491 42.641 42.059 0.152 0.000 1.177 168 L HN 0.537 nan 8.230 nan 0.000 0.429 169 I N 5.589 126.331 120.570 0.287 0.000 2.307 169 I HA 0.345 4.518 4.170 0.006 0.000 0.289 169 I C 0.671 176.895 176.117 0.178 0.000 1.021 169 I CA -0.304 61.143 61.300 0.246 0.000 1.224 169 I CB 1.157 39.291 38.000 0.223 0.000 1.376 169 I HN 0.694 nan 8.210 nan 0.000 0.470 170 G N 3.812 112.702 108.800 0.150 0.000 2.343 170 G HA2 0.527 4.491 3.960 0.006 0.000 0.319 170 G HA3 0.527 4.491 3.960 0.006 0.000 0.319 170 G C -0.093 174.891 174.900 0.140 0.000 1.126 170 G CA -0.358 44.839 45.100 0.162 0.000 0.889 170 G HN 0.554 nan 8.290 nan 0.000 0.457 171 T N -0.924 113.732 114.554 0.170 0.000 2.882 171 T HA 0.674 5.027 4.350 0.006 0.000 0.287 171 T C 0.235 175.104 174.700 0.282 0.000 0.992 171 T CA -0.424 61.815 62.100 0.231 0.000 1.076 171 T CB 1.468 70.505 68.868 0.282 0.000 0.961 171 T HN 1.226 nan 8.240 nan 0.000 0.490 172 V N -0.379 119.648 119.914 0.189 0.000 3.160 172 V HA 0.779 4.902 4.120 0.006 0.000 0.310 172 V C 0.509 176.379 176.094 -0.374 0.000 1.181 172 V CA -0.443 61.885 62.300 0.047 0.000 1.047 172 V CB 1.602 33.442 31.823 0.029 0.000 1.068 172 V HN 1.014 nan 8.190 nan 0.000 0.441 173 S N -0.365 115.090 115.700 -0.408 0.000 2.557 173 S HA 0.485 4.959 4.470 0.006 0.000 0.223 173 S C 0.494 174.895 174.600 -0.332 0.000 0.969 173 S CA 0.334 58.139 58.200 -0.659 0.000 0.927 173 S CB -0.642 62.326 63.200 -0.387 0.000 0.806 173 S HN 2.092 nan 8.310 nan 0.000 0.489 174 S N -0.070 115.505 115.700 -0.208 0.000 2.567 174 S HA 0.509 4.982 4.470 0.006 0.000 0.270 174 S C -2.856 171.686 174.600 -0.096 0.000 1.152 174 S CA -0.989 57.123 58.200 -0.147 0.000 0.835 174 S CB 1.257 64.397 63.200 -0.101 0.000 1.115 174 S HN -0.040 nan 8.310 nan 0.000 0.459 175 P HA -0.048 nan 4.420 nan 0.000 0.220 175 P C 0.803 178.090 177.300 -0.022 0.000 1.148 175 P CA 1.328 64.398 63.100 -0.051 0.000 0.803 175 P CB 0.051 31.716 31.700 -0.059 0.000 0.782 176 E N 0.626 120.812 120.200 -0.024 0.000 2.072 176 E HA -0.110 4.243 4.350 0.006 0.000 0.191 176 E C 2.086 178.704 176.600 0.031 0.000 0.985 176 E CA 1.224 57.623 56.400 -0.002 0.000 0.801 176 E CB -0.560 29.129 29.700 -0.018 0.000 0.750 176 E HN 0.306 nan 8.360 nan 0.000 0.452 177 K N 0.247 120.660 120.400 0.022 0.000 2.148 177 K HA -0.016 4.307 4.320 0.006 0.000 0.204 177 K C 2.122 178.781 176.600 0.099 0.000 1.050 177 K CA 0.961 57.291 56.287 0.072 0.000 0.942 177 K CB -0.121 32.405 32.500 0.044 0.000 0.724 177 K HN 0.103 nan 8.250 nan 0.000 0.446 178 A N 1.729 124.575 122.820 0.045 0.000 1.858 178 A HA -0.157 4.167 4.320 0.006 0.000 0.216 178 A C 2.412 180.018 177.584 0.037 0.000 1.190 178 A CA 1.977 54.035 52.037 0.035 0.000 0.617 178 A CB -0.794 18.212 19.000 0.011 0.000 0.827 178 A HN 0.327 nan 8.150 nan 0.000 0.443 179 A N -1.078 121.765 122.820 0.040 0.000 1.902 179 A HA -0.184 4.140 4.320 0.006 0.000 0.217 179 A C 2.030 179.648 177.584 0.057 0.000 1.181 179 A CA 2.224 54.281 52.037 0.035 0.000 0.623 179 A CB -0.902 18.118 19.000 0.033 0.000 0.818 179 A HN 0.781 nan 8.150 nan 0.000 0.443 180 H N 0.124 119.193 119.070 -0.001 0.000 2.290 180 H HA -0.007 4.552 4.556 0.005 0.000 0.298 180 H C 2.190 177.522 175.328 0.008 0.000 1.087 180 H CA 2.172 58.222 56.048 0.005 0.000 1.291 180 H CB -0.366 29.402 29.762 0.010 0.000 1.369 180 H HN 0.372 nan 8.280 nan 0.000 0.492 181 A N 0.540 123.336 122.820 -0.040 0.000 1.902 181 A HA -0.172 4.151 4.320 0.006 0.000 0.217 181 A C 2.352 179.885 177.584 -0.085 0.000 1.181 181 A CA 1.830 53.814 52.037 -0.088 0.000 0.623 181 A CB -0.618 18.398 19.000 0.026 0.000 0.818 181 A HN 0.509 nan 8.150 nan 0.000 0.443 182 K N -0.344 120.029 120.400 -0.045 0.000 2.057 182 K HA -0.033 4.290 4.320 0.006 0.000 0.206 182 K C 2.088 178.659 176.600 -0.049 0.000 1.050 182 K CA 1.159 57.423 56.287 -0.038 0.000 0.935 182 K CB -0.318 32.162 32.500 -0.032 0.000 0.715 182 K HN 0.358 nan 8.250 nan 0.000 0.439 183 A N 1.005 123.785 122.820 -0.066 0.000 1.972 183 A HA -0.107 4.216 4.320 0.006 0.000 0.219 183 A C 2.018 179.550 177.584 -0.087 0.000 1.169 183 A CA 1.198 53.197 52.037 -0.063 0.000 0.635 183 A CB -0.532 18.437 19.000 -0.052 0.000 0.810 183 A HN 0.319 nan 8.150 nan 0.000 0.446 184 L N -2.112 119.023 121.223 -0.146 0.000 2.156 184 L HA 0.063 4.406 4.340 0.006 0.000 0.208 184 L C 1.881 178.705 176.870 -0.076 0.000 1.095 184 L CA 1.058 55.814 54.840 -0.140 0.000 0.770 184 L CB -0.191 41.736 42.059 -0.220 0.000 0.914 184 L HN 0.606 nan 8.230 nan 0.000 0.439 185 G N -1.506 107.264 108.800 -0.050 0.000 2.870 185 G HA2 -0.034 3.929 3.960 0.006 0.000 0.216 185 G HA3 -0.034 3.929 3.960 0.006 0.000 0.216 185 G C 0.257 175.178 174.900 0.037 0.000 0.973 185 G CA -0.203 44.895 45.100 -0.004 0.000 0.807 185 G HN 0.317 nan 8.290 nan 0.000 0.573 186 A N 0.085 122.918 122.820 0.022 0.000 2.524 186 A HA 0.417 4.741 4.320 0.006 0.000 0.250 186 A C 0.950 178.611 177.584 0.128 0.000 1.078 186 A CA 0.995 53.076 52.037 0.074 0.000 0.761 186 A CB 0.090 19.115 19.000 0.041 0.000 1.012 186 A HN 1.048 nan 8.150 nan 0.000 0.500 187 W N 2.505 123.808 121.300 0.006 0.000 2.354 187 W HA 0.016 4.680 4.660 0.006 0.000 0.315 187 W C 0.628 177.154 176.519 0.012 0.000 1.206 187 W CA 2.070 59.421 57.345 0.010 0.000 1.290 187 W CB 0.214 29.684 29.460 0.018 0.000 1.152 187 W HN 0.689 nan 8.180 nan 0.000 0.489 188 E N -0.900 119.218 120.200 -0.137 0.000 2.393 188 E HA 0.350 4.703 4.350 0.006 0.000 0.273 188 E C -1.330 175.210 176.600 -0.100 0.000 0.918 188 E CA -0.670 55.508 56.400 -0.370 0.000 0.773 188 E CB 1.978 31.240 29.700 -0.731 0.000 1.275 188 E HN -0.219 nan 8.360 nan 0.000 0.451 189 T N 2.513 117.006 114.554 -0.102 0.000 2.876 189 T HA 0.716 5.069 4.350 0.006 0.000 0.289 189 T C -1.134 173.563 174.700 -0.005 0.000 1.014 189 T CA -0.577 61.513 62.100 -0.018 0.000 0.986 189 T CB 0.387 69.249 68.868 -0.009 0.000 1.021 189 T HN 0.386 nan 8.240 nan 0.000 0.458 190 I N 3.787 124.382 120.570 0.042 0.000 2.447 190 I HA 0.331 4.504 4.170 0.006 0.000 0.287 190 I C -0.760 175.414 176.117 0.095 0.000 1.023 190 I CA -0.941 60.396 61.300 0.061 0.000 1.083 190 I CB 1.939 39.982 38.000 0.071 0.000 1.245 190 I HN 0.539 nan 8.210 nan 0.000 0.434 191 D N 6.305 126.764 120.400 0.097 0.000 2.365 191 D HA 0.054 4.697 4.640 0.006 0.000 0.237 191 D C 0.484 176.851 176.300 0.112 0.000 1.190 191 D CA -0.309 53.712 54.000 0.035 0.000 0.867 191 D CB 0.727 41.567 40.800 0.067 0.000 1.050 191 D HN 0.460 nan 8.370 nan 0.000 0.491 192 Y N 1.861 122.232 120.300 0.117 0.000 2.584 192 Y HA 0.157 4.710 4.550 0.006 0.000 0.317 192 Y C 1.426 177.391 175.900 0.108 0.000 1.208 192 Y CA -0.331 57.834 58.100 0.107 0.000 1.299 192 Y CB -0.399 38.117 38.460 0.094 0.000 1.047 192 Y HN 0.113 nan 8.280 nan 0.000 0.506 193 S N -0.106 115.631 115.700 0.062 0.000 2.406 193 S HA -0.077 4.397 4.470 0.006 0.000 0.224 193 S C 1.196 175.897 174.600 0.168 0.000 1.030 193 S CA 1.158 59.391 58.200 0.054 0.000 0.958 193 S CB -0.423 62.699 63.200 -0.131 0.000 0.811 193 S HN 0.974 nan 8.310 nan 0.000 0.489 194 H N 0.075 119.154 119.070 0.015 0.000 3.230 194 H HA 0.488 5.047 4.556 0.005 0.000 0.259 194 H C -0.316 175.026 175.328 0.024 0.000 1.195 194 H CA -0.543 55.516 56.048 0.017 0.000 1.112 194 H CB 0.285 30.047 29.762 0.000 0.000 1.638 194 H HN 0.340 nan 8.280 nan 0.000 0.624 195 E N 0.637 120.885 120.200 0.080 0.000 2.366 195 E HA 0.174 4.528 4.350 0.006 0.000 0.278 195 E C -1.686 174.949 176.600 0.058 0.000 0.923 195 E CA -1.165 55.220 56.400 -0.025 0.000 0.761 195 E CB 1.995 31.602 29.700 -0.154 0.000 1.231 195 E HN 0.038 nan 8.360 nan 0.000 0.443 196 D N 2.144 122.562 120.400 0.030 0.000 2.325 196 D HA 0.076 4.720 4.640 0.006 0.000 0.251 196 D C 0.821 177.147 176.300 0.043 0.000 1.196 196 D CA -0.343 53.684 54.000 0.044 0.000 0.866 196 D CB 1.658 42.471 40.800 0.021 0.000 1.101 196 D HN 0.337 nan 8.370 nan 0.000 0.476 197 V N 4.533 124.488 119.914 0.068 0.000 2.332 197 V HA -0.260 3.863 4.120 0.006 0.000 0.248 197 V C 2.396 178.505 176.094 0.025 0.000 1.055 197 V CA 2.199 64.534 62.300 0.059 0.000 1.038 197 V CB -0.910 30.959 31.823 0.077 0.000 0.651 197 V HN 0.729 nan 8.190 nan 0.000 0.450 198 A N -0.070 122.759 122.820 0.016 0.000 1.883 198 A HA -0.254 4.069 4.320 0.006 0.000 0.217 198 A C 2.306 179.889 177.584 -0.001 0.000 1.186 198 A CA 2.131 54.166 52.037 -0.003 0.000 0.624 198 A CB -0.440 18.551 19.000 -0.015 0.000 0.822 198 A HN 0.573 nan 8.150 nan 0.000 0.444 199 K N -1.034 119.367 120.400 0.001 0.000 2.097 199 K HA -0.051 4.273 4.320 0.006 0.000 0.205 199 K C 2.235 178.836 176.600 0.002 0.000 1.050 199 K CA 0.930 57.216 56.287 -0.001 0.000 0.938 199 K CB -0.150 32.347 32.500 -0.004 0.000 0.718 199 K HN 0.198 nan 8.250 nan 0.000 0.442 200 R N 0.796 121.298 120.500 0.004 0.000 2.096 200 R HA -0.063 4.281 4.340 0.006 0.000 0.235 200 R C 2.264 178.577 176.300 0.022 0.000 1.127 200 R CA 0.832 56.935 56.100 0.004 0.000 0.968 200 R CB -0.745 29.555 30.300 -0.001 0.000 0.861 200 R HN 0.068 nan 8.270 nan 0.000 0.440 201 V N 1.514 121.444 119.914 0.026 0.000 2.343 201 V HA -0.224 3.899 4.120 0.006 0.000 0.247 201 V C 2.384 178.503 176.094 0.040 0.000 1.051 201 V CA 1.356 63.680 62.300 0.040 0.000 1.036 201 V CB -0.515 31.319 31.823 0.018 0.000 0.654 201 V HN 0.147 nan 8.190 nan 0.000 0.451 202 L N 1.116 122.352 121.223 0.021 0.000 2.017 202 L HA -0.210 4.134 4.340 0.006 0.000 0.208 202 L C 2.691 179.579 176.870 0.029 0.000 1.073 202 L CA 2.452 57.303 54.840 0.018 0.000 0.745 202 L CB -0.796 41.266 42.059 0.006 0.000 0.894 202 L HN 0.633 nan 8.230 nan 0.000 0.432 203 E N -0.886 119.331 120.200 0.028 0.000 2.152 203 E HA -0.218 4.135 4.350 0.006 0.000 0.192 203 E C 2.205 178.843 176.600 0.064 0.000 0.983 203 E CA 1.347 57.767 56.400 0.033 0.000 0.818 203 E CB -0.669 29.041 29.700 0.016 0.000 0.758 203 E HN 0.554 nan 8.360 nan 0.000 0.467 204 L N 1.647 122.923 121.223 0.088 0.000 2.141 204 L HA -0.073 4.270 4.340 0.006 0.000 0.209 204 L C 2.577 179.578 176.870 0.218 0.000 1.094 204 L CA 1.667 56.615 54.840 0.179 0.000 0.763 204 L CB -0.388 41.796 42.059 0.208 0.000 0.908 204 L HN 0.330 nan 8.230 nan 0.000 0.437 205 T N -5.608 109.022 114.554 0.127 0.000 3.086 205 T HA 0.044 4.397 4.350 0.006 0.000 0.250 205 T C 0.352 175.081 174.700 0.049 0.000 1.074 205 T CA -0.206 61.941 62.100 0.077 0.000 0.988 205 T CB -0.044 68.850 68.868 0.044 0.000 0.988 205 T HN 0.221 nan 8.240 nan 0.000 0.530 206 D N 1.267 121.699 120.400 0.054 0.000 2.746 206 D HA -0.157 4.487 4.640 0.006 0.000 0.236 206 D C 1.238 177.551 176.300 0.022 0.000 1.129 206 D CA 1.381 55.403 54.000 0.037 0.000 0.691 206 D CB -1.757 39.063 40.800 0.033 0.000 1.077 206 D HN 0.924 nan 8.370 nan 0.000 0.432 207 G N -0.410 108.402 108.800 0.020 0.000 2.179 207 G HA2 -0.422 3.541 3.960 0.006 0.000 0.260 207 G HA3 -0.422 3.541 3.960 0.006 0.000 0.260 207 G C 0.997 175.901 174.900 0.005 0.000 0.977 207 G CA 0.870 45.976 45.100 0.010 0.000 0.641 207 G HN 0.506 nan 8.290 nan 0.000 0.533 208 K N 0.155 120.559 120.400 0.006 0.000 2.361 208 K HA 0.279 4.602 4.320 0.006 0.000 0.194 208 K C 1.233 177.829 176.600 -0.007 0.000 1.032 208 K CA 0.527 56.814 56.287 -0.000 0.000 1.048 208 K CB 0.235 32.735 32.500 -0.001 0.000 0.842 208 K HN 0.519 nan 8.250 nan 0.000 0.526 209 K N -0.497 119.901 120.400 -0.004 0.000 1.312 209 K HA -0.206 4.117 4.320 0.006 0.000 0.723 209 K C -0.714 175.871 176.600 -0.024 0.000 1.921 209 K CA 0.748 57.028 56.287 -0.012 0.000 1.159 209 K CB -1.055 31.431 32.500 -0.025 0.000 2.100 209 K HN 0.169 nan 8.250 nan 0.000 0.497 210 C N 0.983 120.256 119.300 -0.044 0.000 2.319 210 C HA 0.270 4.733 4.460 0.006 0.000 0.335 210 C C -1.058 173.862 174.990 -0.117 0.000 1.274 210 C CA -1.313 57.662 59.018 -0.072 0.000 1.806 210 C CB 0.765 28.459 27.740 -0.078 0.000 2.329 210 C HN 0.549 nan 8.230 nan 0.000 0.524 211 P HA -0.070 nan 4.420 nan 0.000 0.216 211 P C 0.219 177.293 177.300 -0.376 0.000 1.150 211 P CA 1.240 64.241 63.100 -0.164 0.000 0.837 211 P CB 0.250 31.906 31.700 -0.074 0.000 0.786 212 V N -1.276 118.334 119.914 -0.506 0.000 2.888 212 V HA 0.413 4.537 4.120 0.006 0.000 0.309 212 V C -1.475 174.315 176.094 -0.506 0.000 1.114 212 V CA -1.069 60.817 62.300 -0.690 0.000 0.940 212 V CB 2.678 33.717 31.823 -1.306 0.000 1.021 212 V HN -0.425 nan 8.190 nan 0.000 0.426 213 V N 6.997 126.634 119.914 -0.463 0.000 2.444 213 V HA 0.515 4.638 4.120 0.006 0.000 0.294 213 V C -1.225 174.650 176.094 -0.366 0.000 1.022 213 V CA -0.568 61.558 62.300 -0.289 0.000 0.850 213 V CB 1.696 33.443 31.823 -0.126 0.000 0.992 213 V HN 0.824 nan 8.190 nan 0.000 0.426 214 Y N 2.788 122.992 120.300 -0.161 0.000 2.341 214 Y HA 0.525 5.077 4.550 0.004 0.000 0.340 214 Y C 0.254 176.083 175.900 -0.119 0.000 0.997 214 Y CA -0.597 57.337 58.100 -0.277 0.000 1.149 214 Y CB 1.214 39.167 38.460 -0.844 0.000 1.171 214 Y HN 0.547 nan 8.280 nan 0.000 0.494 215 D N 2.321 122.848 120.400 0.212 0.000 2.473 215 D HA 0.279 4.922 4.640 0.006 0.000 0.253 215 D C 0.468 176.578 176.300 -0.316 0.000 1.233 215 D CA -0.307 53.718 54.000 0.042 0.000 0.908 215 D CB 1.529 42.313 40.800 -0.027 0.000 1.170 215 D HN 0.799 nan 8.370 nan 0.000 0.558 216 G N 1.887 110.283 108.800 -0.673 0.000 3.126 216 G HA2 0.011 3.974 3.960 0.006 0.000 0.224 216 G HA3 0.011 3.974 3.960 0.006 0.000 0.224 216 G C 1.238 175.774 174.900 -0.607 0.000 1.142 216 G CA 0.372 44.733 45.100 -1.231 0.000 0.759 216 G HN 0.430 nan 8.290 nan 0.000 0.550 217 V N 0.022 119.690 119.914 -0.410 0.000 2.788 217 V HA 0.440 4.563 4.120 0.006 0.000 0.251 217 V C 1.583 177.501 176.094 -0.292 0.000 1.068 217 V CA 2.018 64.124 62.300 -0.325 0.000 1.090 217 V CB -0.310 31.357 31.823 -0.259 0.000 0.710 217 V HN 0.995 nan 8.190 nan 0.000 0.467 218 G N -0.309 108.323 108.800 -0.280 0.000 2.603 218 G HA2 -0.316 3.647 3.960 0.006 0.000 0.245 218 G HA3 -0.316 3.647 3.960 0.006 0.000 0.245 218 G C 0.566 175.376 174.900 -0.150 0.000 1.195 218 G CA 0.410 45.377 45.100 -0.223 0.000 0.953 218 G HN 0.398 nan 8.290 nan 0.000 0.566 219 Q N 0.228 119.937 119.800 -0.152 0.000 1.956 219 Q HA -0.114 4.229 4.340 0.006 0.000 0.208 219 Q C 2.384 178.357 176.000 -0.045 0.000 0.998 219 Q CA 2.572 58.319 55.803 -0.093 0.000 0.855 219 Q CB -0.907 27.763 28.738 -0.113 0.000 0.928 219 Q HN 0.656 nan 8.270 nan 0.000 0.418 220 D N -0.344 120.002 120.400 -0.090 0.000 2.220 220 D HA -0.141 4.502 4.640 0.006 0.000 0.198 220 D C 1.538 177.774 176.300 -0.108 0.000 1.001 220 D CA 1.995 55.939 54.000 -0.093 0.000 0.875 220 D CB -0.247 40.482 40.800 -0.119 0.000 0.921 220 D HN 0.486 nan 8.370 nan 0.000 0.454 221 T N -3.987 110.475 114.554 -0.153 0.000 3.174 221 T HA 0.023 4.377 4.350 0.006 0.000 0.269 221 T C 1.455 176.079 174.700 -0.127 0.000 1.017 221 T CA -0.662 61.306 62.100 -0.221 0.000 0.899 221 T CB -0.541 68.013 68.868 -0.522 0.000 1.077 221 T HN 0.351 nan 8.240 nan 0.000 0.552 222 W N 1.153 122.332 121.300 -0.201 0.000 2.379 222 W HA -0.070 4.593 4.660 0.005 0.000 0.307 222 W C 1.324 177.788 176.519 -0.092 0.000 1.200 222 W CA -0.005 57.253 57.345 -0.145 0.000 1.297 222 W CB -0.248 29.139 29.460 -0.121 0.000 1.140 222 W HN 0.201 nan 8.180 nan 0.000 0.507 223 L N 1.288 122.394 121.223 -0.195 0.000 2.046 223 L HA -0.170 4.174 4.340 0.006 0.000 0.208 223 L C 2.312 179.033 176.870 -0.248 0.000 1.077 223 L CA 2.300 56.962 54.840 -0.297 0.000 0.747 223 L CB -1.429 40.564 42.059 -0.110 0.000 0.896 223 L HN -0.045 nan 8.230 nan 0.000 0.432 224 T N -0.629 113.841 114.554 -0.139 0.000 2.746 224 T HA -0.138 4.216 4.350 0.006 0.000 0.267 224 T C 2.083 176.744 174.700 -0.066 0.000 1.039 224 T CA 1.597 63.658 62.100 -0.065 0.000 1.142 224 T CB -0.057 68.828 68.868 0.028 0.000 0.866 224 T HN 0.324 nan 8.240 nan 0.000 0.444 225 S N 1.290 116.939 115.700 -0.085 0.000 2.368 225 S HA 0.031 4.505 4.470 0.006 0.000 0.225 225 S C 2.007 176.470 174.600 -0.230 0.000 1.030 225 S CA 0.844 58.999 58.200 -0.075 0.000 0.999 225 S CB -0.443 62.720 63.200 -0.063 0.000 0.844 225 S HN 0.374 nan 8.310 nan 0.000 0.459 226 L N 1.167 122.134 121.223 -0.427 0.000 2.131 226 L HA -0.108 4.235 4.340 0.006 0.000 0.210 226 L C 1.597 178.326 176.870 -0.236 0.000 1.092 226 L CA 0.983 55.568 54.840 -0.425 0.000 0.759 226 L CB -0.440 41.251 42.059 -0.613 0.000 0.903 226 L HN 0.212 nan 8.230 nan 0.000 0.435 227 D N -1.146 119.143 120.400 -0.187 0.000 2.349 227 D HA -0.020 4.624 4.640 0.006 0.000 0.215 227 D C 1.797 178.049 176.300 -0.080 0.000 1.016 227 D CA 0.559 54.491 54.000 -0.114 0.000 0.870 227 D CB 0.499 41.245 40.800 -0.090 0.000 0.917 227 D HN 0.172 nan 8.370 nan 0.000 0.524 228 S N -0.359 115.290 115.700 -0.084 0.000 2.512 228 S HA 0.083 4.557 4.470 0.006 0.000 0.216 228 S C 0.629 175.188 174.600 -0.069 0.000 1.006 228 S CA -0.355 57.810 58.200 -0.059 0.000 0.915 228 S CB 1.569 64.742 63.200 -0.045 0.000 0.824 228 S HN 0.025 nan 8.310 nan 0.000 0.497 229 V N 2.590 122.450 119.914 -0.090 0.000 2.546 229 V HA 0.737 4.861 4.120 0.006 0.000 0.284 229 V C 0.216 176.271 176.094 -0.065 0.000 1.050 229 V CA -0.827 61.418 62.300 -0.092 0.000 0.981 229 V CB 0.917 32.675 31.823 -0.107 0.000 0.990 229 V HN 0.385 nan 8.190 nan 0.000 0.474 230 A N 7.975 130.761 122.820 -0.056 0.000 2.366 230 A HA 0.583 4.906 4.320 0.006 0.000 0.249 230 A C -2.392 175.185 177.584 -0.011 0.000 1.084 230 A CA -1.240 50.779 52.037 -0.031 0.000 0.794 230 A CB -0.343 18.640 19.000 -0.028 0.000 1.034 230 A HN 0.793 nan 8.150 nan 0.000 0.491 231 P HA 0.062 nan 4.420 nan 0.000 0.264 231 P C -0.043 177.293 177.300 0.059 0.000 1.183 231 P CA 0.443 63.557 63.100 0.023 0.000 0.763 231 P CB 0.213 31.924 31.700 0.018 0.000 0.807 232 R N -0.354 120.214 120.500 0.112 0.000 3.863 232 R HA -0.160 4.183 4.340 0.006 0.000 0.313 232 R C 0.864 177.276 176.300 0.187 0.000 1.202 232 R CA 0.812 57.059 56.100 0.245 0.000 0.852 232 R CB -2.561 27.870 30.300 0.218 0.000 1.292 232 R HN 0.704 nan 8.270 nan 0.000 0.519 233 G N 0.468 109.328 108.800 0.100 0.000 2.543 233 G HA2 0.525 4.489 3.960 0.006 0.000 0.290 233 G HA3 0.525 4.489 3.960 0.006 0.000 0.290 233 G C -0.582 174.326 174.900 0.013 0.000 1.310 233 G CA -0.638 44.458 45.100 -0.007 0.000 1.025 233 G HN 0.046 nan 8.290 nan 0.000 0.502 234 L N -0.298 120.859 121.223 -0.109 0.000 2.341 234 L HA 0.677 5.020 4.340 0.006 0.000 0.278 234 L C -0.636 176.149 176.870 -0.141 0.000 1.005 234 L CA -0.678 54.118 54.840 -0.074 0.000 0.818 234 L CB 2.245 44.244 42.059 -0.101 0.000 1.259 234 L HN 0.240 nan 8.230 nan 0.000 0.418 235 V N 5.716 125.613 119.914 -0.029 0.000 2.384 235 V HA 0.464 4.588 4.120 0.006 0.000 0.287 235 V C -0.471 175.646 176.094 0.040 0.000 1.020 235 V CA -0.642 61.642 62.300 -0.027 0.000 0.850 235 V CB 1.742 33.588 31.823 0.039 0.000 0.987 235 V HN 0.530 nan 8.190 nan 0.000 0.436 236 V N 4.193 124.094 119.914 -0.021 0.000 2.328 236 V HA 0.334 4.457 4.120 0.006 0.000 0.278 236 V C 0.455 176.685 176.094 0.227 0.000 1.021 236 V CA -0.185 62.175 62.300 0.101 0.000 0.838 236 V CB 1.559 33.412 31.823 0.050 0.000 0.999 236 V HN 0.848 nan 8.190 nan 0.000 0.447 237 S N 5.434 121.263 115.700 0.215 0.000 2.415 237 S HA 0.404 4.878 4.470 0.006 0.000 0.313 237 S C 0.335 175.050 174.600 0.192 0.000 1.067 237 S CA -0.615 57.671 58.200 0.143 0.000 1.099 237 S CB -0.069 63.164 63.200 0.056 0.000 0.991 237 S HN 0.661 nan 8.310 nan 0.000 0.491 238 F N 2.644 122.623 119.950 0.049 0.000 2.682 238 F HA 0.717 5.247 4.527 0.006 0.000 0.308 238 F C 0.552 176.403 175.800 0.086 0.000 1.093 238 F CA -0.435 57.623 58.000 0.096 0.000 1.244 238 F CB -0.119 38.959 39.000 0.129 0.000 1.052 238 F HN 0.550 nan 8.300 nan 0.000 0.573 239 G N 0.372 108.923 108.800 -0.416 0.000 2.682 239 G HA2 0.418 4.381 3.960 0.006 0.000 0.290 239 G HA3 0.418 4.381 3.960 0.006 0.000 0.290 239 G C -1.388 173.323 174.900 -0.314 0.000 1.425 239 G CA -1.166 43.731 45.100 -0.338 0.000 0.807 239 G HN 0.135 nan 8.290 nan 0.000 0.482 240 N N -0.137 118.384 118.700 -0.298 0.000 2.517 240 N HA 0.370 5.113 4.740 0.006 0.000 0.285 240 N C 1.296 176.648 175.510 -0.264 0.000 1.528 240 N CA 0.175 53.004 53.050 -0.367 0.000 0.892 240 N CB 1.679 39.806 38.487 -0.600 0.000 1.356 240 N HN 0.564 nan 8.380 nan 0.000 0.495 241 A N 0.783 123.422 122.820 -0.302 0.000 1.927 241 A HA -0.228 4.095 4.320 0.006 0.000 0.220 241 A C 2.103 179.596 177.584 -0.152 0.000 1.185 241 A CA 2.205 54.036 52.037 -0.344 0.000 0.639 241 A CB -0.514 18.174 19.000 -0.519 0.000 0.820 241 A HN 0.434 nan 8.150 nan 0.000 0.451 242 S N -1.992 113.610 115.700 -0.162 0.000 2.577 242 S HA 0.480 4.953 4.470 0.006 0.000 0.219 242 S C 0.704 175.230 174.600 -0.123 0.000 0.962 242 S CA 0.666 58.799 58.200 -0.111 0.000 0.921 242 S CB -0.489 62.642 63.200 -0.114 0.000 0.789 242 S HN 2.081 nan 8.310 nan 0.000 0.497 243 G N 1.894 110.593 108.800 -0.169 0.000 2.592 243 G HA2 0.107 4.071 3.960 0.006 0.000 0.685 243 G HA3 0.107 4.071 3.960 0.006 0.000 0.685 243 G C -3.418 171.332 174.900 -0.250 0.000 1.278 243 G CA -0.735 44.244 45.100 -0.201 0.000 0.822 243 G HN 0.182 nan 8.290 nan 0.000 0.652 244 P HA 0.378 nan 4.420 nan 0.000 0.270 244 P C 0.168 177.310 177.300 -0.264 0.000 1.227 244 P CA -0.100 62.823 63.100 -0.296 0.000 0.788 244 P CB 1.413 32.928 31.700 -0.308 0.000 0.926 245 V N 0.837 120.569 119.914 -0.304 0.000 2.398 245 V HA 0.600 4.723 4.120 0.006 0.000 0.286 245 V C -0.232 175.629 176.094 -0.389 0.000 1.026 245 V CA 0.105 62.176 62.300 -0.382 0.000 0.868 245 V CB 0.934 32.409 31.823 -0.580 0.000 0.982 245 V HN 0.965 nan 8.190 nan 0.000 0.443 246 S N 3.628 119.130 115.700 -0.330 0.000 2.752 246 S HA 0.803 5.276 4.470 0.006 0.000 0.284 246 S C 0.576 175.057 174.600 -0.199 0.000 1.189 246 S CA -0.068 57.978 58.200 -0.257 0.000 0.835 246 S CB 1.077 64.163 63.200 -0.188 0.000 1.192 246 S HN 2.449 nan 8.310 nan 0.000 0.506 247 G N -0.569 108.146 108.800 -0.142 0.000 2.160 247 G HA2 -0.167 3.797 3.960 0.006 0.000 0.251 247 G HA3 -0.167 3.797 3.960 0.006 0.000 0.251 247 G C 0.097 174.954 174.900 -0.072 0.000 1.008 247 G CA 0.146 45.192 45.100 -0.090 0.000 0.724 247 G HN 1.644 nan 8.290 nan 0.000 0.514 248 V N 0.151 120.002 119.914 -0.105 0.000 2.607 248 V HA 0.627 4.750 4.120 0.006 0.000 0.289 248 V C 0.299 176.390 176.094 -0.005 0.000 1.053 248 V CA -0.898 61.375 62.300 -0.045 0.000 0.996 248 V CB 1.639 33.390 31.823 -0.121 0.000 0.995 248 V HN 0.374 nan 8.190 nan 0.000 0.476 249 N N 5.225 123.950 118.700 0.041 0.000 2.419 249 N HA 0.302 5.045 4.740 0.006 0.000 0.277 249 N C 0.835 176.372 175.510 0.046 0.000 1.006 249 N CA -0.401 52.666 53.050 0.029 0.000 0.923 249 N CB 1.663 40.166 38.487 0.027 0.000 1.140 249 N HN 0.777 nan 8.380 nan 0.000 0.488 250 L N 2.419 123.657 121.223 0.026 0.000 2.127 250 L HA -0.124 4.219 4.340 0.006 0.000 0.211 250 L C 2.168 179.053 176.870 0.024 0.000 1.089 250 L CA 1.419 56.275 54.840 0.028 0.000 0.757 250 L CB -0.558 41.504 42.059 0.005 0.000 0.899 250 L HN 0.648 nan 8.230 nan 0.000 0.434 251 G N 0.020 108.829 108.800 0.016 0.000 2.516 251 G HA2 -0.263 3.701 3.960 0.006 0.000 0.221 251 G HA3 -0.263 3.701 3.960 0.006 0.000 0.221 251 G C 1.554 176.463 174.900 0.015 0.000 1.107 251 G CA 0.148 45.252 45.100 0.008 0.000 0.747 251 G HN 0.225 nan 8.290 nan 0.000 0.567 252 I N 0.616 121.209 120.570 0.039 0.000 2.286 252 I HA -0.058 4.116 4.170 0.006 0.000 0.248 252 I C 2.647 178.775 176.117 0.017 0.000 1.115 252 I CA 0.975 62.301 61.300 0.043 0.000 1.392 252 I CB -0.390 37.677 38.000 0.112 0.000 1.065 252 I HN 0.194 nan 8.210 nan 0.000 0.418 253 L N 0.213 121.454 121.223 0.029 0.000 2.056 253 L HA -0.155 4.188 4.340 0.006 0.000 0.207 253 L C 2.762 179.618 176.870 -0.023 0.000 1.078 253 L CA 1.267 56.109 54.840 0.003 0.000 0.749 253 L CB -0.899 41.164 42.059 0.006 0.000 0.901 253 L HN 0.163 nan 8.230 nan 0.000 0.433 254 A N -0.393 122.414 122.820 -0.022 0.000 1.898 254 A HA -0.262 4.061 4.320 0.006 0.000 0.216 254 A C 2.303 179.874 177.584 -0.022 0.000 1.181 254 A CA 1.660 53.681 52.037 -0.026 0.000 0.620 254 A CB -0.579 18.407 19.000 -0.023 0.000 0.819 254 A HN 0.471 nan 8.150 nan 0.000 0.442 255 Q N -0.644 119.144 119.800 -0.019 0.000 2.135 255 Q HA -0.199 4.145 4.340 0.006 0.000 0.204 255 Q C 1.016 176.997 176.000 -0.031 0.000 0.981 255 Q CA 1.722 57.512 55.803 -0.022 0.000 0.856 255 Q CB -0.063 28.663 28.738 -0.020 0.000 0.902 255 Q HN 0.360 nan 8.270 nan 0.000 0.425 256 K N 1.126 121.501 120.400 -0.042 0.000 2.546 256 K HA -0.013 4.311 4.320 0.006 0.000 0.198 256 K C -0.819 175.759 176.600 -0.037 0.000 1.028 256 K CA 0.391 56.645 56.287 -0.055 0.000 1.150 256 K CB 0.080 32.526 32.500 -0.091 0.000 0.876 256 K HN 0.214 nan 8.250 nan 0.000 0.508 257 D N -0.015 120.371 120.400 -0.024 0.000 2.786 257 D HA -0.155 4.488 4.640 0.006 0.000 0.243 257 D C -1.267 175.033 176.300 -0.001 0.000 1.084 257 D CA 0.800 54.793 54.000 -0.011 0.000 0.731 257 D CB -1.687 39.108 40.800 -0.008 0.000 1.079 257 D HN 0.166 nan 8.370 nan 0.000 0.435 258 S N -1.967 113.723 115.700 -0.016 0.000 3.697 258 S HA -0.182 4.291 4.470 0.006 0.000 0.388 258 S C 0.656 175.253 174.600 -0.005 0.000 0.941 258 S CA 0.685 58.865 58.200 -0.032 0.000 1.247 258 S CB -1.510 61.677 63.200 -0.022 0.000 0.904 258 S HN 0.962 nan 8.310 nan 0.000 0.518 259 V N -1.397 118.520 119.914 0.006 0.000 3.036 259 V HA 0.808 4.931 4.120 0.006 0.000 0.308 259 V C 0.036 176.183 176.094 0.089 0.000 1.070 259 V CA -0.792 61.567 62.300 0.099 0.000 1.056 259 V CB 0.571 32.417 31.823 0.038 0.000 1.084 259 V HN 0.272 nan 8.190 nan 0.000 0.471 260 Y N 1.021 121.330 120.300 0.015 0.000 2.446 260 Y HA 0.796 5.348 4.550 0.005 0.000 0.338 260 Y C 0.185 176.120 175.900 0.060 0.000 1.055 260 Y CA -0.838 57.287 58.100 0.041 0.000 1.101 260 Y CB 1.965 40.452 38.460 0.045 0.000 1.221 260 Y HN 0.679 nan 8.280 nan 0.000 0.460 261 V N 1.550 121.611 119.914 0.245 0.000 2.971 261 V HA 0.790 4.913 4.120 0.006 0.000 0.309 261 V C -1.076 175.127 176.094 0.182 0.000 1.130 261 V CA -0.224 62.209 62.300 0.222 0.000 0.964 261 V CB 2.396 34.398 31.823 0.298 0.000 1.029 261 V HN 0.877 nan 8.190 nan 0.000 0.427 262 T N 5.042 119.697 114.554 0.169 0.000 2.900 262 T HA 0.577 4.930 4.350 0.006 0.000 0.303 262 T C -1.482 173.307 174.700 0.149 0.000 1.142 262 T CA -0.629 61.562 62.100 0.152 0.000 1.007 262 T CB 1.645 70.620 68.868 0.177 0.000 1.156 262 T HN 0.712 nan 8.240 nan 0.000 0.490 263 R N 3.841 124.418 120.500 0.130 0.000 2.443 263 R HA 0.404 4.747 4.340 0.006 0.000 0.287 263 R C -2.591 173.808 176.300 0.165 0.000 1.425 263 R CA -1.808 54.369 56.100 0.128 0.000 1.300 263 R CB 0.733 31.063 30.300 0.050 0.000 1.129 263 R HN 0.599 nan 8.270 nan 0.000 0.577 264 P HA 0.359 nan 4.420 nan 0.000 0.278 264 P C -0.796 176.645 177.300 0.235 0.000 1.258 264 P CA -0.119 63.143 63.100 0.270 0.000 0.811 264 P CB 1.401 33.325 31.700 0.373 0.000 1.063 265 T N -2.316 112.325 114.554 0.145 0.000 2.909 265 T HA 0.273 4.626 4.350 0.006 0.000 0.299 265 T C 0.962 175.664 174.700 0.002 0.000 1.073 265 T CA -0.872 61.301 62.100 0.121 0.000 0.999 265 T CB 1.295 70.207 68.868 0.074 0.000 1.098 265 T HN 0.294 nan 8.240 nan 0.000 0.477 266 L N 1.897 123.176 121.223 0.093 0.000 2.079 266 L HA 0.085 4.428 4.340 0.006 0.000 0.210 266 L C 2.605 179.508 176.870 0.055 0.000 1.081 266 L CA 2.163 57.050 54.840 0.079 0.000 0.752 266 L CB -0.874 41.338 42.059 0.256 0.000 0.896 266 L HN 1.031 nan 8.230 nan 0.000 0.433 267 G N -1.454 107.385 108.800 0.065 0.000 2.469 267 G HA2 -0.354 3.610 3.960 0.006 0.000 0.220 267 G HA3 -0.354 3.610 3.960 0.006 0.000 0.220 267 G C 1.702 176.609 174.900 0.013 0.000 1.136 267 G CA 1.002 46.130 45.100 0.047 0.000 0.759 267 G HN 0.452 nan 8.290 nan 0.000 0.562 268 S N -0.728 114.965 115.700 -0.013 0.000 2.368 268 S HA -0.059 4.414 4.470 0.006 0.000 0.224 268 S C 2.159 176.645 174.600 -0.191 0.000 1.029 268 S CA 1.144 59.285 58.200 -0.098 0.000 0.988 268 S CB -0.330 62.797 63.200 -0.122 0.000 0.838 268 S HN 0.469 nan 8.310 nan 0.000 0.462 269 Y N 0.943 121.108 120.300 -0.226 0.000 2.286 269 Y HA 0.316 4.876 4.550 0.016 0.000 0.293 269 Y C 2.196 178.055 175.900 -0.068 0.000 1.124 269 Y CA 0.774 58.757 58.100 -0.194 0.000 1.178 269 Y CB -0.273 37.952 38.460 -0.392 0.000 1.010 269 Y HN 0.337 nan 8.280 nan 0.000 0.536 270 A N 0.409 123.291 122.820 0.103 0.000 2.684 270 A HA 0.121 4.444 4.320 0.006 0.000 0.288 270 A C 1.331 178.952 177.584 0.062 0.000 1.337 270 A CA 0.212 52.309 52.037 0.100 0.000 0.946 270 A CB -1.307 17.769 19.000 0.127 0.000 1.093 270 A HN 0.618 nan 8.150 nan 0.000 0.543 271 N N 0.793 119.506 118.700 0.021 0.000 2.242 271 N HA -0.216 4.528 4.740 0.006 0.000 0.191 271 N C 0.324 175.848 175.510 0.023 0.000 1.005 271 N CA 1.883 54.936 53.050 0.005 0.000 0.877 271 N CB -0.522 37.944 38.487 -0.034 0.000 0.983 271 N HN 0.610 nan 8.380 nan 0.000 0.439 272 N N -1.769 116.953 118.700 0.036 0.000 2.453 272 N HA 0.482 5.225 4.740 0.006 0.000 0.290 272 N C -0.625 174.925 175.510 0.067 0.000 1.250 272 N CA -0.613 52.464 53.050 0.044 0.000 0.815 272 N CB 0.950 39.457 38.487 0.033 0.000 1.381 272 N HN 0.088 nan 8.380 nan 0.000 0.510 273 A N -0.789 122.073 122.820 0.069 0.000 2.223 273 A HA 0.061 4.385 4.320 0.006 0.000 0.222 273 A C 0.395 178.032 177.584 0.089 0.000 1.317 273 A CA 0.516 52.608 52.037 0.092 0.000 0.985 273 A CB -0.895 18.160 19.000 0.093 0.000 0.858 273 A HN 0.704 nan 8.150 nan 0.000 0.496 274 Q N -2.431 117.416 119.800 0.077 0.000 2.225 274 Q HA 0.105 4.449 4.340 0.006 0.000 0.230 274 Q C 1.209 177.252 176.000 0.072 0.000 0.729 274 Q CA 0.361 56.206 55.803 0.070 0.000 0.918 274 Q CB 0.090 28.858 28.738 0.051 0.000 1.262 274 Q HN 0.634 nan 8.270 nan 0.000 0.473 275 N N 0.487 119.227 118.700 0.067 0.000 2.550 275 N HA -0.037 4.706 4.740 0.006 0.000 0.186 275 N C 1.294 176.863 175.510 0.098 0.000 1.110 275 N CA 0.466 53.559 53.050 0.072 0.000 0.912 275 N CB 0.279 38.797 38.487 0.052 0.000 0.968 275 N HN 0.111 nan 8.380 nan 0.000 0.448 276 L N 0.348 121.635 121.223 0.107 0.000 2.189 276 L HA 0.034 4.378 4.340 0.006 0.000 0.199 276 L C 1.954 178.908 176.870 0.140 0.000 1.074 276 L CA 1.236 56.153 54.840 0.130 0.000 0.783 276 L CB -0.408 41.735 42.059 0.139 0.000 0.955 276 L HN -0.030 nan 8.230 nan 0.000 0.460 277 Q N 0.012 119.895 119.800 0.138 0.000 2.156 277 Q HA -0.230 4.113 4.340 0.006 0.000 0.211 277 Q C 2.144 178.225 176.000 0.135 0.000 0.995 277 Q CA 2.472 58.361 55.803 0.145 0.000 0.877 277 Q CB -1.364 27.442 28.738 0.114 0.000 0.920 277 Q HN 0.581 nan 8.270 nan 0.000 0.416 278 T N 2.097 116.719 114.554 0.115 0.000 2.674 278 T HA -0.145 4.209 4.350 0.006 0.000 0.265 278 T C 1.942 176.716 174.700 0.124 0.000 1.039 278 T CA 1.977 64.142 62.100 0.108 0.000 1.150 278 T CB -0.282 68.642 68.868 0.094 0.000 0.864 278 T HN 0.497 nan 8.240 nan 0.000 0.427 279 M N 0.871 120.549 119.600 0.130 0.000 2.319 279 M HA 0.235 4.718 4.480 0.006 0.000 0.265 279 M C 2.569 178.943 176.300 0.122 0.000 1.068 279 M CA 1.437 56.819 55.300 0.137 0.000 1.118 279 M CB -0.668 32.016 32.600 0.140 0.000 1.395 279 M HN 0.175 nan 8.290 nan 0.000 0.435 280 A N 1.420 124.314 122.820 0.123 0.000 1.898 280 A HA -0.156 4.168 4.320 0.006 0.000 0.216 280 A C 1.717 179.398 177.584 0.161 0.000 1.181 280 A CA 2.023 54.120 52.037 0.099 0.000 0.620 280 A CB -0.701 18.430 19.000 0.219 0.000 0.819 280 A HN 0.466 nan 8.150 nan 0.000 0.442 281 D N -0.617 119.905 120.400 0.204 0.000 2.117 281 D HA -0.150 4.493 4.640 0.006 0.000 0.197 281 D C 1.882 178.278 176.300 0.159 0.000 0.987 281 D CA 1.480 55.608 54.000 0.213 0.000 0.829 281 D CB -0.301 40.591 40.800 0.152 0.000 0.961 281 D HN 0.719 nan 8.370 nan 0.000 0.460 282 E N -0.170 120.109 120.200 0.131 0.000 2.072 282 E HA -0.151 4.202 4.350 0.006 0.000 0.191 282 E C 2.076 178.710 176.600 0.056 0.000 0.985 282 E CA 0.323 56.796 56.400 0.121 0.000 0.801 282 E CB -0.028 29.788 29.700 0.194 0.000 0.750 282 E HN 0.075 nan 8.360 nan 0.000 0.452 283 L N 0.248 121.498 121.223 0.045 0.000 2.012 283 L HA -0.152 4.192 4.340 0.006 0.000 0.210 283 L C 1.888 178.619 176.870 -0.231 0.000 1.073 283 L CA 1.781 56.553 54.840 -0.114 0.000 0.748 283 L CB -0.671 41.254 42.059 -0.223 0.000 0.891 283 L HN 0.127 nan 8.230 nan 0.000 0.431 284 F N 0.074 120.031 119.950 0.012 0.000 2.325 284 F HA -0.096 4.432 4.527 0.003 0.000 0.299 284 F C 2.190 177.961 175.800 -0.049 0.000 1.090 284 F CA 1.021 59.013 58.000 -0.014 0.000 1.392 284 F CB -0.857 38.152 39.000 0.016 0.000 1.053 284 F HN 0.188 nan 8.300 nan 0.000 0.521 285 D N -0.479 119.984 120.400 0.105 0.000 2.178 285 D HA -0.137 4.506 4.640 0.006 0.000 0.202 285 D C 2.365 178.623 176.300 -0.070 0.000 0.974 285 D CA 0.988 55.003 54.000 0.025 0.000 0.841 285 D CB -0.187 40.627 40.800 0.023 0.000 0.953 285 D HN 0.111 nan 8.370 nan 0.000 0.478 286 M N -0.103 119.389 119.600 -0.179 0.000 2.132 286 M HA -0.053 4.430 4.480 0.006 0.000 0.263 286 M C 2.187 178.362 176.300 -0.208 0.000 1.065 286 M CA 0.652 55.759 55.300 -0.323 0.000 1.122 286 M CB -0.801 31.382 32.600 -0.696 0.000 1.365 286 M HN 0.089 nan 8.290 nan 0.000 0.411 287 L N 0.867 122.018 121.223 -0.121 0.000 2.017 287 L HA -0.065 4.279 4.340 0.006 0.000 0.208 287 L C 2.536 179.394 176.870 -0.019 0.000 1.073 287 L CA 2.111 56.926 54.840 -0.041 0.000 0.745 287 L CB -0.936 41.167 42.059 0.072 0.000 0.894 287 L HN 0.230 nan 8.230 nan 0.000 0.432 288 A N -0.768 122.055 122.820 0.005 0.000 1.883 288 A HA -0.219 4.105 4.320 0.006 0.000 0.217 288 A C 2.320 179.888 177.584 -0.027 0.000 1.186 288 A CA 2.020 54.055 52.037 -0.003 0.000 0.624 288 A CB -1.199 17.806 19.000 0.009 0.000 0.822 288 A HN 0.656 nan 8.150 nan 0.000 0.444 289 S N -1.588 114.084 115.700 -0.046 0.000 2.603 289 S HA 0.326 4.799 4.470 0.006 0.000 0.229 289 S C 1.458 176.021 174.600 -0.061 0.000 0.972 289 S CA 1.075 59.242 58.200 -0.054 0.000 0.935 289 S CB -0.559 62.601 63.200 -0.067 0.000 0.769 289 S HN 1.966 nan 8.310 nan 0.000 0.536 290 G N 1.617 110.379 108.800 -0.063 0.000 2.179 290 G HA2 -0.324 3.639 3.960 0.006 0.000 0.260 290 G HA3 -0.324 3.639 3.960 0.006 0.000 0.260 290 G C 0.788 175.638 174.900 -0.083 0.000 0.977 290 G CA 0.552 45.615 45.100 -0.061 0.000 0.641 290 G HN 0.564 nan 8.290 nan 0.000 0.533 291 K N -0.728 119.599 120.400 -0.123 0.000 2.217 291 K HA 0.238 4.562 4.320 0.006 0.000 0.202 291 K C 0.967 177.462 176.600 -0.176 0.000 1.051 291 K CA 0.620 56.810 56.287 -0.161 0.000 0.952 291 K CB 0.143 32.504 32.500 -0.232 0.000 0.736 291 K HN 0.418 nan 8.250 nan 0.000 0.453 292 L N 1.411 122.530 121.223 -0.172 0.000 2.333 292 L HA 0.334 4.677 4.340 0.006 0.000 0.280 292 L C -0.678 176.147 176.870 -0.076 0.000 1.004 292 L CA -0.695 54.062 54.840 -0.139 0.000 0.820 292 L CB 1.848 43.798 42.059 -0.182 0.000 1.247 292 L HN -0.111 nan 8.230 nan 0.000 0.416 293 K N 2.818 123.188 120.400 -0.051 0.000 2.324 293 K HA 0.631 4.955 4.320 0.006 0.000 0.253 293 K C -1.291 175.305 176.600 -0.006 0.000 0.932 293 K CA -0.735 55.537 56.287 -0.026 0.000 0.799 293 K CB 3.048 35.533 32.500 -0.025 0.000 1.154 293 K HN 0.215 nan 8.250 nan 0.000 0.425 294 V N 3.734 123.652 119.914 0.007 0.000 2.305 294 V HA 0.156 4.279 4.120 0.006 0.000 0.275 294 V C -0.798 175.309 176.094 0.021 0.000 1.020 294 V CA -0.765 61.548 62.300 0.023 0.000 0.811 294 V CB 0.950 32.791 31.823 0.031 0.000 1.031 294 V HN 0.821 nan 8.190 nan 0.000 0.439 295 D N 3.870 124.285 120.400 0.026 0.000 2.593 295 D HA 0.565 5.209 4.640 0.006 0.000 0.251 295 D C 0.040 176.357 176.300 0.028 0.000 1.140 295 D CA -0.065 53.947 54.000 0.021 0.000 0.855 295 D CB 2.166 42.976 40.800 0.015 0.000 1.267 295 D HN 0.885 nan 8.370 nan 0.000 0.532 296 G N 2.615 111.426 108.800 0.018 0.000 3.081 296 G HA2 -0.051 3.912 3.960 0.006 0.000 0.603 296 G HA3 -0.051 3.912 3.960 0.006 0.000 0.603 296 G C -0.783 174.126 174.900 0.015 0.000 1.106 296 G CA -0.543 44.565 45.100 0.014 0.000 1.001 296 G HN 0.599 nan 8.290 nan 0.000 0.445 297 I N 1.366 121.940 120.570 0.006 0.000 2.418 297 I HA 0.376 4.549 4.170 0.006 0.000 0.287 297 I C 0.327 176.439 176.117 -0.010 0.000 1.008 297 I CA -0.922 60.383 61.300 0.009 0.000 1.104 297 I CB 1.918 39.928 38.000 0.016 0.000 1.264 297 I HN 0.585 nan 8.210 nan 0.000 0.438 298 E N 6.247 126.442 120.200 -0.009 0.000 2.313 298 E HA 0.213 4.566 4.350 0.006 0.000 0.276 298 E C -1.002 175.570 176.600 -0.046 0.000 1.031 298 E CA -0.129 56.240 56.400 -0.051 0.000 0.857 298 E CB 0.875 30.555 29.700 -0.034 0.000 1.040 298 E HN 0.453 nan 8.360 nan 0.000 0.408 299 Q N 3.194 122.917 119.800 -0.128 0.000 2.331 299 Q HA 0.300 4.644 4.340 0.006 0.000 0.267 299 Q C -1.392 174.486 176.000 -0.202 0.000 1.006 299 Q CA -0.716 55.031 55.803 -0.093 0.000 0.818 299 Q CB 1.530 30.230 28.738 -0.062 0.000 1.276 299 Q HN 0.588 nan 8.270 nan 0.000 0.450 300 Y N 0.338 120.593 120.300 -0.075 0.000 2.409 300 Y HA 0.531 5.084 4.550 0.006 0.000 0.339 300 Y C 0.299 176.137 175.900 -0.104 0.000 1.033 300 Y CA -0.789 57.258 58.100 -0.089 0.000 1.094 300 Y CB 1.660 40.058 38.460 -0.103 0.000 1.210 300 Y HN 0.672 nan 8.280 nan 0.000 0.456 301 A N 2.666 125.508 122.820 0.037 0.000 2.386 301 A HA 0.180 4.503 4.320 0.006 0.000 0.248 301 A C 1.149 178.692 177.584 -0.069 0.000 1.082 301 A CA -0.369 51.646 52.037 -0.036 0.000 0.789 301 A CB 0.298 19.253 19.000 -0.075 0.000 1.025 301 A HN 0.986 nan 8.150 nan 0.000 0.490 302 L N 1.806 122.969 121.223 -0.099 0.000 2.042 302 L HA -0.188 4.155 4.340 0.006 0.000 0.210 302 L C 2.459 179.217 176.870 -0.188 0.000 1.076 302 L CA 2.749 57.518 54.840 -0.119 0.000 0.749 302 L CB -0.622 41.434 42.059 -0.003 0.000 0.893 302 L HN 0.890 nan 8.230 nan 0.000 0.432 303 K N -1.667 118.472 120.400 -0.435 0.000 2.442 303 K HA -0.140 4.183 4.320 0.006 0.000 0.198 303 K C 0.209 176.644 176.600 -0.275 0.000 1.044 303 K CA 1.565 57.422 56.287 -0.717 0.000 0.948 303 K CB -0.313 31.522 32.500 -1.109 0.000 0.762 303 K HN 0.317 nan 8.250 nan 0.000 0.472 304 D N 0.618 120.928 120.400 -0.149 0.000 2.525 304 D HA 0.192 4.835 4.640 0.006 0.000 0.229 304 D C 0.988 177.246 176.300 -0.070 0.000 1.202 304 D CA 0.101 54.070 54.000 -0.052 0.000 0.828 304 D CB 1.008 41.836 40.800 0.047 0.000 1.008 304 D HN 0.326 nan 8.370 nan 0.000 0.493 305 A N 0.827 123.595 122.820 -0.087 0.000 1.940 305 A HA -0.109 4.214 4.320 0.006 0.000 0.219 305 A C 2.277 179.808 177.584 -0.090 0.000 1.176 305 A CA 1.827 53.799 52.037 -0.109 0.000 0.631 305 A CB -0.261 18.739 19.000 0.000 0.000 0.814 305 A HN 0.289 nan 8.150 nan 0.000 0.446 306 A N -0.380 122.416 122.820 -0.040 0.000 1.908 306 A HA -0.182 4.142 4.320 0.006 0.000 0.218 306 A C 2.100 179.625 177.584 -0.099 0.000 1.181 306 A CA 2.262 54.272 52.037 -0.045 0.000 0.627 306 A CB -0.415 18.579 19.000 -0.011 0.000 0.818 306 A HN 0.457 nan 8.150 nan 0.000 0.445 307 K N -0.292 120.044 120.400 -0.106 0.000 2.057 307 K HA 0.025 4.348 4.320 0.006 0.000 0.207 307 K C 2.138 178.555 176.600 -0.305 0.000 1.049 307 K CA 1.361 57.584 56.287 -0.106 0.000 0.931 307 K CB -0.419 32.086 32.500 0.008 0.000 0.714 307 K HN 0.386 nan 8.250 nan 0.000 0.440 308 A N 0.347 122.784 122.820 -0.639 0.000 1.902 308 A HA -0.239 4.085 4.320 0.006 0.000 0.217 308 A C 2.131 179.402 177.584 -0.523 0.000 1.181 308 A CA 1.752 53.117 52.037 -1.121 0.000 0.623 308 A CB -0.594 17.650 19.000 -1.260 0.000 0.818 308 A HN 0.454 nan 8.150 nan 0.000 0.443 309 Q N -0.558 119.049 119.800 -0.322 0.000 2.124 309 Q HA -0.103 4.240 4.340 0.006 0.000 0.202 309 Q C 1.921 177.812 176.000 -0.182 0.000 0.977 309 Q CA 1.487 57.163 55.803 -0.212 0.000 0.850 309 Q CB -0.245 28.423 28.738 -0.117 0.000 0.901 309 Q HN 0.742 nan 8.270 nan 0.000 0.429 310 I N 0.855 121.335 120.570 -0.151 0.000 2.226 310 I HA -0.272 3.902 4.170 0.006 0.000 0.245 310 I C 1.978 178.043 176.117 -0.087 0.000 1.100 310 I CA 0.945 62.189 61.300 -0.093 0.000 1.374 310 I CB -0.204 37.757 38.000 -0.064 0.000 1.057 310 I HN 0.212 nan 8.210 nan 0.000 0.413 311 E N 0.490 120.616 120.200 -0.122 0.000 2.106 311 E HA -0.203 4.150 4.350 0.006 0.000 0.192 311 E C 2.099 178.642 176.600 -0.094 0.000 0.984 311 E CA 0.959 57.313 56.400 -0.077 0.000 0.806 311 E CB -0.598 29.070 29.700 -0.055 0.000 0.750 311 E HN 0.353 nan 8.360 nan 0.000 0.458 312 L N 1.332 122.444 121.223 -0.184 0.000 2.017 312 L HA -0.133 4.211 4.340 0.006 0.000 0.208 312 L C 2.197 178.946 176.870 -0.202 0.000 1.073 312 L CA 1.814 56.487 54.840 -0.277 0.000 0.745 312 L CB -0.677 41.104 42.059 -0.464 0.000 0.894 312 L HN -0.087 nan 8.230 nan 0.000 0.432 313 S N -0.139 115.489 115.700 -0.120 0.000 2.368 313 S HA -0.154 4.320 4.470 0.006 0.000 0.225 313 S C 2.093 176.762 174.600 0.116 0.000 1.030 313 S CA 1.109 59.356 58.200 0.078 0.000 0.999 313 S CB -0.668 62.559 63.200 0.045 0.000 0.844 313 S HN 0.692 nan 8.310 nan 0.000 0.459 314 A N 0.706 123.554 122.820 0.046 0.000 1.978 314 A HA -0.004 4.319 4.320 0.006 0.000 0.220 314 A C 1.282 178.915 177.584 0.083 0.000 1.170 314 A CA 1.531 53.599 52.037 0.053 0.000 0.636 314 A CB -0.444 18.570 19.000 0.024 0.000 0.810 314 A HN 0.421 nan 8.150 nan 0.000 0.448 315 R N -1.987 118.569 120.500 0.093 0.000 3.336 315 R HA -0.169 4.174 4.340 0.006 0.000 0.260 315 R C 0.614 176.964 176.300 0.083 0.000 1.032 315 R CA 1.120 57.296 56.100 0.127 0.000 0.693 315 R CB -1.602 28.819 30.300 0.202 0.000 1.134 315 R HN 0.690 nan 8.270 nan 0.000 0.433 316 R N -1.536 118.992 120.500 0.046 0.000 2.419 316 R HA 0.090 4.433 4.340 0.006 0.000 0.235 316 R C 0.699 177.003 176.300 0.006 0.000 0.899 316 R CA 0.686 56.801 56.100 0.026 0.000 1.048 316 R CB 1.060 31.372 30.300 0.019 0.000 1.182 316 R HN 0.282 nan 8.270 nan 0.000 0.544 317 T N 0.023 114.581 114.554 0.007 0.000 2.934 317 T HA 0.359 4.712 4.350 0.006 0.000 0.283 317 T C -0.243 174.435 174.700 -0.037 0.000 1.005 317 T CA -0.003 62.090 62.100 -0.012 0.000 1.041 317 T CB 1.902 70.776 68.868 0.010 0.000 1.042 317 T HN -0.131 nan 8.240 nan 0.000 0.505 318 T N 1.618 116.118 114.554 -0.091 0.000 2.900 318 T HA 0.761 5.115 4.350 0.006 0.000 0.295 318 T C -0.153 174.443 174.700 -0.173 0.000 1.044 318 T CA 0.362 62.347 62.100 -0.193 0.000 0.995 318 T CB 1.173 69.794 68.868 -0.410 0.000 1.072 318 T HN 1.436 nan 8.240 nan 0.000 0.473 319 G N 1.432 110.153 108.800 -0.130 0.000 2.619 319 G HA2 -0.012 3.951 3.960 0.006 0.000 0.686 319 G HA3 -0.012 3.951 3.960 0.006 0.000 0.686 319 G C -0.402 174.515 174.900 0.029 0.000 1.256 319 G CA -0.885 44.208 45.100 -0.012 0.000 0.826 319 G HN 0.815 nan 8.290 nan 0.000 0.619 320 S N 0.396 116.126 115.700 0.050 0.000 2.560 320 S HA 0.579 5.052 4.470 0.006 0.000 0.284 320 S C 0.545 175.169 174.600 0.039 0.000 1.327 320 S CA 0.750 58.977 58.200 0.046 0.000 1.055 320 S CB 0.892 64.120 63.200 0.047 0.000 0.868 320 S HN 0.980 nan 8.310 nan 0.000 0.506 321 T N 3.396 117.974 114.554 0.040 0.000 2.912 321 T HA 0.675 5.028 4.350 0.006 0.000 0.299 321 T C -0.210 174.516 174.700 0.043 0.000 1.052 321 T CA -0.624 61.513 62.100 0.061 0.000 0.996 321 T CB 0.839 69.756 68.868 0.080 0.000 1.070 321 T HN 0.643 nan 8.240 nan 0.000 0.465 322 I N -0.557 120.046 120.570 0.056 0.000 3.074 322 I HA 0.727 4.900 4.170 0.006 0.000 0.310 322 I C -1.673 174.453 176.117 0.016 0.000 1.153 322 I CA -1.654 59.655 61.300 0.016 0.000 0.993 322 I CB 1.831 39.839 38.000 0.012 0.000 1.237 322 I HN 0.447 nan 8.210 nan 0.000 0.443 323 L N 3.515 124.702 121.223 -0.061 0.000 2.325 323 L HA 0.566 4.910 4.340 0.006 0.000 0.278 323 L C -0.773 176.059 176.870 -0.064 0.000 1.023 323 L CA -0.908 53.877 54.840 -0.091 0.000 0.811 323 L CB 1.897 43.793 42.059 -0.272 0.000 1.249 323 L HN 0.406 nan 8.230 nan 0.000 0.431 324 I N 3.881 124.427 120.570 -0.041 0.000 2.410 324 I HA 0.354 4.527 4.170 0.006 0.000 0.286 324 I C -1.938 174.169 176.117 -0.017 0.000 1.009 324 I CA -2.142 59.144 61.300 -0.024 0.000 1.111 324 I CB 1.372 39.365 38.000 -0.011 0.000 1.262 324 I HN 0.334 nan 8.210 nan 0.000 0.443 325 P HA 0.000 nan 4.420 nan 0.000 0.216 325 P CA 0.000 63.123 63.100 0.039 0.000 0.800 325 P CB 0.000 31.729 31.700 0.048 0.000 0.726