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 2zzx_1_A DATA FIRST_RESID 32 DATA SEQUENCE RRYRWRIQTA WDAGTVGYSL FQKFTERVKE LTDGQLEVQP FPAGAVVGTF DATA SEQUENCE DMFDAVKTGV LDGMNPFTLY WAGRMPVTAF LSSYALGLDR PDQWETWFYS DATA SEQUENCE LGGLDIARRA FAEQGLFYVG PVQHDLNIIH SKKPIRRFED FKGVKLRVPG DATA SEQUENCE GMIAEVFAAA GASTVLLPGG EVYPALERGV IDAADFVGPA VNYNLGFHQV DATA SEQUENCE AKYIIMGPPE TPAIHQPVDL MDFTINLNRW RSLPKPLQER FIAAVHEYSW DATA SEQUENCE IHYAGIQKAN LEAWPKYRQA GVEVIRLSNE DVRKFRRLAI PIWFKWAKMD DATA SEQUENCE KYSREAFASQ LEYMKGIGYV TDEELKGLSL 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 32 R HA 0.000 nan 4.340 nan 0.000 0.208 32 R C 0.000 176.211 176.300 -0.148 0.000 0.893 32 R CA 0.000 56.021 56.100 -0.131 0.000 0.921 32 R CB 0.000 30.185 30.300 -0.192 0.000 0.687 33 R N 2.480 122.842 120.500 -0.229 0.000 2.460 33 R HA 0.390 4.732 4.340 0.002 0.000 0.303 33 R C -1.225 174.864 176.300 -0.352 0.000 0.968 33 R CA -0.617 55.369 56.100 -0.189 0.000 0.889 33 R CB 1.436 31.659 30.300 -0.128 0.000 1.123 33 R HN 0.431 nan 8.270 nan 0.000 0.455 34 Y N 1.258 121.434 120.300 -0.207 0.000 2.377 34 Y HA 0.443 4.994 4.550 0.002 0.000 0.339 34 Y C 0.376 176.112 175.900 -0.273 0.000 1.011 34 Y CA -0.766 57.179 58.100 -0.259 0.000 1.093 34 Y CB 1.778 39.981 38.460 -0.429 0.000 1.201 34 Y HN 0.219 nan 8.280 nan 0.000 0.455 35 R N 2.426 122.914 120.500 -0.020 0.000 2.480 35 R HA 0.343 4.684 4.340 0.002 0.000 0.306 35 R C -1.788 174.672 176.300 0.266 0.000 0.958 35 R CA -0.779 55.347 56.100 0.043 0.000 0.861 35 R CB 1.649 31.985 30.300 0.060 0.000 1.171 35 R HN 0.572 nan 8.270 nan 0.000 0.445 36 W N 2.425 123.770 121.300 0.075 0.000 2.702 36 W HA 0.452 5.114 4.660 0.002 0.000 0.331 36 W C 0.141 176.760 176.519 0.167 0.000 1.049 36 W CA -1.033 56.371 57.345 0.099 0.000 1.230 36 W CB 1.270 30.765 29.460 0.058 0.000 1.408 36 W HN 0.254 nan 8.180 nan 0.000 0.492 37 R N 3.448 124.189 120.500 0.402 0.000 2.255 37 R HA 0.625 4.966 4.340 0.002 0.000 0.326 37 R C -0.591 175.949 176.300 0.400 0.000 0.986 37 R CA -0.688 55.682 56.100 0.449 0.000 0.847 37 R CB 1.253 31.766 30.300 0.355 0.000 1.111 37 R HN 0.386 nan 8.270 nan 0.000 0.452 38 I N 2.529 123.425 120.570 0.543 0.000 2.478 38 I HA 0.192 4.364 4.170 0.002 0.000 0.287 38 I C -0.310 176.171 176.117 0.607 0.000 1.042 38 I CA -0.681 60.925 61.300 0.510 0.000 1.067 38 I CB 2.311 40.693 38.000 0.636 0.000 1.233 38 I HN 0.428 nan 8.210 nan 0.000 0.431 39 Q N 4.093 124.106 119.800 0.355 0.000 2.230 39 Q HA 0.429 4.770 4.340 0.002 0.000 0.253 39 Q C -0.664 175.331 176.000 -0.010 0.000 0.919 39 Q CA -0.314 55.655 55.803 0.276 0.000 0.908 39 Q CB 2.111 30.951 28.738 0.170 0.000 1.245 39 Q HN 0.664 nan 8.270 nan 0.000 0.437 40 T N 1.168 115.604 114.554 -0.196 0.000 2.945 40 T HA 0.553 4.904 4.350 0.002 0.000 0.286 40 T C 0.603 175.145 174.700 -0.263 0.000 1.025 40 T CA 0.139 61.923 62.100 -0.527 0.000 1.039 40 T CB 1.254 69.489 68.868 -1.056 0.000 1.068 40 T HN 0.706 nan 8.240 nan 0.000 0.497 41 A N 2.346 124.902 122.820 -0.440 0.000 2.168 41 A HA 0.172 4.493 4.320 0.002 0.000 0.215 41 A C 0.553 178.095 177.584 -0.068 0.000 1.152 41 A CA -0.120 51.749 52.037 -0.280 0.000 0.716 41 A CB -0.544 18.100 19.000 -0.595 0.000 0.794 41 A HN 0.836 nan 8.150 nan 0.000 0.465 42 W N 1.744 123.002 121.300 -0.070 0.000 2.303 42 W HA 0.197 4.859 4.660 0.003 0.000 0.318 42 W C -0.357 176.223 176.519 0.101 0.000 1.362 42 W CA -1.030 56.376 57.345 0.100 0.000 1.234 42 W CB 0.532 30.072 29.460 0.134 0.000 1.248 42 W HN 0.216 nan 8.180 nan 0.000 0.546 43 D N 2.090 122.757 120.400 0.444 0.000 2.344 43 D HA 0.244 4.885 4.640 0.002 0.000 0.244 43 D C 0.236 176.567 176.300 0.052 0.000 1.134 43 D CA -0.014 54.091 54.000 0.174 0.000 0.930 43 D CB 1.141 42.042 40.800 0.168 0.000 1.175 43 D HN 0.393 nan 8.370 nan 0.000 0.437 44 A N 0.189 122.926 122.820 -0.137 0.000 2.483 44 A HA 0.425 4.746 4.320 0.002 0.000 0.238 44 A C 1.311 178.885 177.584 -0.016 0.000 1.070 44 A CA 0.613 52.527 52.037 -0.206 0.000 0.770 44 A CB 0.075 18.945 19.000 -0.216 0.000 1.008 44 A HN 0.813 nan 8.150 nan 0.000 0.497 45 G N 0.611 109.443 108.800 0.052 0.000 2.159 45 G HA2 -0.136 3.826 3.960 0.002 0.000 0.256 45 G HA3 -0.136 3.826 3.960 0.002 0.000 0.256 45 G C 0.406 175.324 174.900 0.031 0.000 0.977 45 G CA 1.136 46.260 45.100 0.040 0.000 0.652 45 G HN 2.112 nan 8.290 nan 0.000 0.531 46 T N -3.004 111.581 114.554 0.053 0.000 2.952 46 T HA 0.672 5.023 4.350 0.002 0.000 0.286 46 T C 1.368 175.998 174.700 -0.116 0.000 1.024 46 T CA -0.021 62.053 62.100 -0.044 0.000 1.029 46 T CB 2.209 71.038 68.868 -0.066 0.000 1.094 46 T HN 0.459 nan 8.240 nan 0.000 0.515 47 V N 1.826 121.606 119.914 -0.223 0.000 2.407 47 V HA -0.037 4.084 4.120 0.002 0.000 0.248 47 V C 2.832 178.704 176.094 -0.369 0.000 1.055 47 V CA 2.458 64.614 62.300 -0.241 0.000 1.049 47 V CB -1.444 30.225 31.823 -0.257 0.000 0.662 47 V HN 1.123 nan 8.190 nan 0.000 0.455 48 G N -1.445 106.872 108.800 -0.805 0.000 2.421 48 G HA2 -0.342 3.620 3.960 0.002 0.000 0.216 48 G HA3 -0.342 3.620 3.960 0.002 0.000 0.216 48 G C 1.562 176.166 174.900 -0.494 0.000 1.171 48 G CA 1.123 45.411 45.100 -1.353 0.000 0.775 48 G HN 0.532 nan 8.290 nan 0.000 0.543 49 Y N 2.177 122.320 120.300 -0.262 0.000 2.224 49 Y HA -0.104 4.447 4.550 0.002 0.000 0.289 49 Y C 3.086 179.100 175.900 0.190 0.000 1.146 49 Y CA 1.407 59.597 58.100 0.151 0.000 1.182 49 Y CB -0.180 38.378 38.460 0.164 0.000 0.983 49 Y HN 0.232 nan 8.280 nan 0.000 0.524 50 S N 0.290 115.997 115.700 0.011 0.000 2.368 50 S HA -0.186 4.286 4.470 0.002 0.000 0.225 50 S C 2.092 176.700 174.600 0.012 0.000 1.030 50 S CA 1.548 59.734 58.200 -0.023 0.000 0.999 50 S CB -0.586 62.612 63.200 -0.005 0.000 0.844 50 S HN 0.444 nan 8.310 nan 0.000 0.459 51 L N -0.022 121.250 121.223 0.081 0.000 2.046 51 L HA -0.097 4.244 4.340 0.002 0.000 0.208 51 L C 2.275 179.400 176.870 0.425 0.000 1.077 51 L CA 1.308 56.299 54.840 0.253 0.000 0.747 51 L CB -0.491 41.736 42.059 0.281 0.000 0.896 51 L HN 0.267 nan 8.230 nan 0.000 0.432 52 F N 0.803 120.887 119.950 0.223 0.000 2.134 52 F HA -0.235 4.293 4.527 0.002 0.000 0.299 52 F C 2.580 178.389 175.800 0.015 0.000 1.097 52 F CA 1.552 59.654 58.000 0.169 0.000 1.264 52 F CB -0.281 38.820 39.000 0.169 0.000 1.001 52 F HN 0.064 nan 8.300 nan 0.000 0.479 53 Q N -0.084 119.570 119.800 -0.244 0.000 2.050 53 Q HA -0.267 4.075 4.340 0.002 0.000 0.202 53 Q C 2.198 178.078 176.000 -0.199 0.000 0.980 53 Q CA 1.908 57.509 55.803 -0.337 0.000 0.840 53 Q CB -0.339 28.225 28.738 -0.290 0.000 0.898 53 Q HN 0.201 nan 8.270 nan 0.000 0.424 54 K N 0.758 121.120 120.400 -0.063 0.000 2.103 54 K HA -0.186 4.136 4.320 0.002 0.000 0.207 54 K C 1.607 178.203 176.600 -0.007 0.000 1.048 54 K CA 1.100 57.383 56.287 -0.006 0.000 0.930 54 K CB -0.468 32.079 32.500 0.079 0.000 0.716 54 K HN 0.156 nan 8.250 nan 0.000 0.444 55 F N 1.362 121.204 119.950 -0.179 0.000 2.126 55 F HA -0.214 4.314 4.527 0.002 0.000 0.299 55 F C 2.000 177.610 175.800 -0.316 0.000 1.096 55 F CA 2.279 60.083 58.000 -0.327 0.000 1.255 55 F CB -1.071 37.439 39.000 -0.816 0.000 0.997 55 F HN 0.250 nan 8.300 nan 0.000 0.479 56 T N -1.219 113.033 114.554 -0.503 0.000 2.833 56 T HA -0.239 4.112 4.350 0.002 0.000 0.269 56 T C 1.627 176.098 174.700 -0.380 0.000 1.054 56 T CA 1.411 63.200 62.100 -0.517 0.000 1.135 56 T CB -0.863 67.784 68.868 -0.368 0.000 0.869 56 T HN 0.690 nan 8.240 nan 0.000 0.466 57 E N 0.854 120.892 120.200 -0.270 0.000 2.216 57 E HA -0.043 4.308 4.350 0.002 0.000 0.192 57 E C 2.365 178.850 176.600 -0.191 0.000 0.988 57 E CA 0.366 56.653 56.400 -0.189 0.000 0.834 57 E CB -0.240 29.387 29.700 -0.121 0.000 0.772 57 E HN 0.360 nan 8.360 nan 0.000 0.479 58 R N 1.682 122.045 120.500 -0.229 0.000 2.115 58 R HA -0.036 4.305 4.340 0.002 0.000 0.226 58 R C 2.016 178.161 176.300 -0.259 0.000 1.100 58 R CA 1.107 57.099 56.100 -0.181 0.000 0.980 58 R CB -0.695 29.550 30.300 -0.092 0.000 0.875 58 R HN 0.140 nan 8.270 nan 0.000 0.445 59 V N 1.025 120.664 119.914 -0.457 0.000 2.358 59 V HA -0.177 3.944 4.120 0.002 0.000 0.246 59 V C 2.385 178.346 176.094 -0.221 0.000 1.047 59 V CA 2.075 64.142 62.300 -0.389 0.000 1.035 59 V CB -0.525 30.980 31.823 -0.530 0.000 0.658 59 V HN 0.397 nan 8.190 nan 0.000 0.452 60 K N 0.244 120.518 120.400 -0.211 0.000 2.057 60 K HA -0.261 4.060 4.320 0.002 0.000 0.207 60 K C 2.227 178.759 176.600 -0.114 0.000 1.049 60 K CA 2.034 58.233 56.287 -0.147 0.000 0.931 60 K CB -0.125 32.296 32.500 -0.133 0.000 0.714 60 K HN 0.595 nan 8.250 nan 0.000 0.440 61 E N 0.624 120.758 120.200 -0.111 0.000 2.051 61 E HA -0.185 4.166 4.350 0.002 0.000 0.192 61 E C 1.977 178.536 176.600 -0.068 0.000 0.991 61 E CA 1.124 57.477 56.400 -0.079 0.000 0.799 61 E CB -0.066 29.592 29.700 -0.069 0.000 0.748 61 E HN 0.343 nan 8.360 nan 0.000 0.449 62 L N 0.528 121.706 121.223 -0.076 0.000 2.362 62 L HA -0.068 4.273 4.340 0.002 0.000 0.219 62 L C 2.146 178.984 176.870 -0.053 0.000 1.134 62 L CA 1.416 56.224 54.840 -0.054 0.000 0.807 62 L CB -0.210 41.820 42.059 -0.048 0.000 0.927 62 L HN 0.327 nan 8.230 nan 0.000 0.447 63 T N -6.137 108.375 114.554 -0.071 0.000 3.085 63 T HA 0.089 4.441 4.350 0.002 0.000 0.264 63 T C 0.385 175.045 174.700 -0.067 0.000 1.019 63 T CA -0.410 61.647 62.100 -0.072 0.000 0.910 63 T CB 0.065 68.874 68.868 -0.098 0.000 1.059 63 T HN 0.169 nan 8.240 nan 0.000 0.542 64 D N 1.608 121.972 120.400 -0.061 0.000 2.708 64 D HA -0.182 4.459 4.640 0.002 0.000 0.236 64 D C 1.320 177.585 176.300 -0.059 0.000 1.146 64 D CA 1.405 55.373 54.000 -0.054 0.000 0.662 64 D CB -1.688 39.086 40.800 -0.044 0.000 1.059 64 D HN 0.952 nan 8.370 nan 0.000 0.428 65 G N -0.231 108.527 108.800 -0.071 0.000 2.184 65 G HA2 -0.436 3.525 3.960 0.002 0.000 0.264 65 G HA3 -0.436 3.525 3.960 0.002 0.000 0.264 65 G C 0.952 175.807 174.900 -0.075 0.000 0.975 65 G CA 0.841 45.897 45.100 -0.074 0.000 0.642 65 G HN 0.513 nan 8.290 nan 0.000 0.536 66 Q N -1.358 118.399 119.800 -0.071 0.000 2.297 66 Q HA 0.274 4.616 4.340 0.002 0.000 0.204 66 Q C 0.800 176.762 176.000 -0.064 0.000 0.962 66 Q CA 0.948 56.721 55.803 -0.051 0.000 0.879 66 Q CB 0.273 28.990 28.738 -0.036 0.000 0.947 66 Q HN 0.562 nan 8.270 nan 0.000 0.462 67 L N 0.628 121.766 121.223 -0.143 0.000 2.404 67 L HA 0.374 4.716 4.340 0.002 0.000 0.272 67 L C -1.401 175.341 176.870 -0.213 0.000 0.980 67 L CA -0.401 54.284 54.840 -0.258 0.000 0.836 67 L CB 1.963 43.790 42.059 -0.387 0.000 1.238 67 L HN -0.151 nan 8.230 nan 0.000 0.408 68 E N 3.479 123.566 120.200 -0.188 0.000 2.187 68 E HA 0.640 4.991 4.350 0.002 0.000 0.268 68 E C -1.659 174.906 176.600 -0.058 0.000 0.896 68 E CA -0.748 55.581 56.400 -0.119 0.000 0.766 68 E CB 1.952 31.604 29.700 -0.080 0.000 1.142 68 E HN 0.500 nan 8.360 nan 0.000 0.408 69 V N 4.629 124.521 119.914 -0.036 0.000 2.384 69 V HA 0.197 4.318 4.120 0.002 0.000 0.287 69 V C -0.280 175.839 176.094 0.043 0.000 1.020 69 V CA -0.617 61.733 62.300 0.084 0.000 0.850 69 V CB 1.470 33.357 31.823 0.106 0.000 0.987 69 V HN 0.701 nan 8.190 nan 0.000 0.436 70 Q N 7.831 127.710 119.800 0.132 0.000 2.349 70 Q HA 0.350 4.691 4.340 0.002 0.000 0.254 70 Q C -2.434 173.593 176.000 0.045 0.000 0.980 70 Q CA -1.788 54.036 55.803 0.035 0.000 0.924 70 Q CB 1.675 30.468 28.738 0.092 0.000 1.209 70 Q HN 0.483 nan 8.270 nan 0.000 0.445 71 P HA 0.167 nan 4.420 nan 0.000 0.279 71 P C -1.251 176.104 177.300 0.091 0.000 1.239 71 P CA -0.052 63.159 63.100 0.186 0.000 0.789 71 P CB 0.548 32.228 31.700 -0.033 0.000 0.933 72 F N 3.759 124.065 119.950 0.593 0.000 2.539 72 F HA 0.389 4.917 4.527 0.002 0.000 0.318 72 F C -1.859 174.151 175.800 0.351 0.000 1.135 72 F CA -2.225 56.005 58.000 0.383 0.000 0.915 72 F CB 2.340 41.481 39.000 0.235 0.000 1.176 72 F HN 0.192 nan 8.300 nan 0.000 0.440 73 P HA 0.193 nan 4.420 nan 0.000 0.274 73 P C -0.742 176.579 177.300 0.034 0.000 1.256 73 P CA -0.372 62.643 63.100 -0.142 0.000 0.795 73 P CB 0.782 32.065 31.700 -0.696 0.000 1.038 74 A N 0.350 123.181 122.820 0.019 0.000 2.567 74 A HA 0.354 4.675 4.320 0.002 0.000 0.240 74 A C 1.549 179.143 177.584 0.016 0.000 1.053 74 A CA 0.958 53.017 52.037 0.037 0.000 0.755 74 A CB -1.779 17.259 19.000 0.063 0.000 0.978 74 A HN 0.900 nan 8.150 nan 0.000 0.507 75 G N 1.203 110.013 108.800 0.016 0.000 2.234 75 G HA2 -0.099 3.863 3.960 0.002 0.000 0.260 75 G HA3 -0.099 3.863 3.960 0.002 0.000 0.260 75 G C 1.348 176.260 174.900 0.019 0.000 0.987 75 G CA 1.251 46.352 45.100 0.003 0.000 0.625 75 G HN 2.033 nan 8.290 nan 0.000 0.532 76 A N -0.494 122.360 122.820 0.057 0.000 1.908 76 A HA 0.239 4.560 4.320 0.002 0.000 0.218 76 A C 2.516 180.105 177.584 0.010 0.000 1.181 76 A CA 3.119 55.212 52.037 0.094 0.000 0.627 76 A CB -0.313 18.850 19.000 0.272 0.000 0.818 76 A HN 1.172 nan 8.150 nan 0.000 0.445 77 V N -2.760 117.113 119.914 -0.067 0.000 3.212 77 V HA 0.285 4.407 4.120 0.002 0.000 0.244 77 V C 0.601 176.651 176.094 -0.074 0.000 1.151 77 V CA 1.012 63.221 62.300 -0.153 0.000 1.119 77 V CB 0.858 32.484 31.823 -0.329 0.000 0.838 77 V HN 0.331 nan 8.190 nan 0.000 0.470 78 V N -1.016 118.878 119.914 -0.033 0.000 3.242 78 V HA 0.785 4.907 4.120 0.002 0.000 0.298 78 V C -0.226 175.877 176.094 0.014 0.000 1.352 78 V CA -0.132 62.166 62.300 -0.003 0.000 1.052 78 V CB 1.886 33.714 31.823 0.008 0.000 1.101 78 V HN 0.306 nan 8.190 nan 0.000 0.446 79 G N 1.636 110.449 108.800 0.022 0.000 2.491 79 G HA2 0.357 4.318 3.960 0.002 0.000 0.242 79 G HA3 0.357 4.318 3.960 0.002 0.000 0.242 79 G C 0.899 175.812 174.900 0.022 0.000 1.266 79 G CA 0.667 45.766 45.100 -0.002 0.000 0.844 79 G HN 1.016 nan 8.290 nan 0.000 0.571 80 T N 1.962 116.472 114.554 -0.074 0.000 2.665 80 T HA -0.202 4.149 4.350 0.002 0.000 0.268 80 T C 1.885 176.712 174.700 0.211 0.000 1.035 80 T CA 1.653 63.744 62.100 -0.016 0.000 1.151 80 T CB -0.287 68.451 68.868 -0.217 0.000 0.862 80 T HN 0.399 nan 8.240 nan 0.000 0.438 81 F N 1.643 121.678 119.950 0.143 0.000 2.641 81 F HA 0.061 4.589 4.527 0.002 0.000 0.298 81 F C 1.811 177.807 175.800 0.326 0.000 1.146 81 F CA -0.130 58.004 58.000 0.223 0.000 1.464 81 F CB -0.442 38.583 39.000 0.040 0.000 1.101 81 F HN 0.219 nan 8.300 nan 0.000 0.585 82 D N -1.182 119.443 120.400 0.374 0.000 2.398 82 D HA 0.075 4.716 4.640 0.002 0.000 0.210 82 D C 2.209 178.622 176.300 0.188 0.000 1.094 82 D CA 0.171 54.315 54.000 0.239 0.000 0.839 82 D CB 0.057 40.945 40.800 0.147 0.000 0.963 82 D HN 0.260 nan 8.370 nan 0.000 0.506 83 M N -0.040 119.723 119.600 0.272 0.000 2.108 83 M HA -0.150 4.332 4.480 0.002 0.000 0.261 83 M C 2.025 178.349 176.300 0.040 0.000 1.066 83 M CA 1.239 56.651 55.300 0.187 0.000 1.107 83 M CB -0.323 32.465 32.600 0.313 0.000 1.356 83 M HN 0.007 nan 8.290 nan 0.000 0.406 84 F N 1.739 121.467 119.950 -0.369 0.000 2.065 84 F HA -0.328 4.201 4.527 0.002 0.000 0.298 84 F C 2.041 177.649 175.800 -0.321 0.000 1.112 84 F CA 2.006 59.590 58.000 -0.693 0.000 1.212 84 F CB -0.284 37.863 39.000 -1.422 0.000 0.975 84 F HN 0.187 nan 8.300 nan 0.000 0.476 85 D N 0.106 120.521 120.400 0.025 0.000 2.183 85 D HA -0.093 4.548 4.640 0.002 0.000 0.203 85 D C 2.309 178.569 176.300 -0.066 0.000 0.969 85 D CA 1.216 55.212 54.000 -0.007 0.000 0.842 85 D CB -0.365 40.481 40.800 0.077 0.000 0.957 85 D HN 0.420 nan 8.370 nan 0.000 0.484 86 A N 0.746 123.540 122.820 -0.043 0.000 1.969 86 A HA -0.089 4.232 4.320 0.002 0.000 0.218 86 A C 2.483 180.016 177.584 -0.085 0.000 1.169 86 A CA 0.843 52.853 52.037 -0.046 0.000 0.635 86 A CB -0.452 18.536 19.000 -0.020 0.000 0.810 86 A HN 0.114 nan 8.150 nan 0.000 0.445 87 V N -0.151 119.685 119.914 -0.131 0.000 2.488 87 V HA -0.177 3.944 4.120 0.002 0.000 0.246 87 V C 2.447 178.429 176.094 -0.187 0.000 1.046 87 V CA 2.103 64.310 62.300 -0.156 0.000 1.053 87 V CB -0.523 31.192 31.823 -0.180 0.000 0.679 87 V HN 0.650 nan 8.190 nan 0.000 0.458 88 K N 0.676 120.917 120.400 -0.264 0.000 2.063 88 K HA -0.216 4.106 4.320 0.002 0.000 0.208 88 K C 2.093 178.617 176.600 -0.126 0.000 1.048 88 K CA 2.096 58.237 56.287 -0.243 0.000 0.928 88 K CB -0.249 32.063 32.500 -0.313 0.000 0.713 88 K HN 0.669 nan 8.250 nan 0.000 0.442 89 T N -3.750 110.746 114.554 -0.096 0.000 3.088 89 T HA 0.170 4.521 4.350 0.002 0.000 0.259 89 T C 1.308 175.980 174.700 -0.046 0.000 1.122 89 T CA 0.635 62.702 62.100 -0.055 0.000 1.095 89 T CB 0.341 69.188 68.868 -0.036 0.000 0.930 89 T HN 0.416 nan 8.240 nan 0.000 0.508 90 G N 0.290 109.053 108.800 -0.062 0.000 2.175 90 G HA2 -0.294 3.667 3.960 0.002 0.000 0.244 90 G HA3 -0.294 3.667 3.960 0.002 0.000 0.244 90 G C 0.871 175.748 174.900 -0.039 0.000 0.982 90 G CA 0.141 45.211 45.100 -0.049 0.000 0.641 90 G HN 0.498 nan 8.290 nan 0.000 0.527 91 V N 0.197 120.086 119.914 -0.042 0.000 2.490 91 V HA 0.141 4.262 4.120 0.002 0.000 0.250 91 V C 1.640 177.704 176.094 -0.051 0.000 1.061 91 V CA 1.845 64.121 62.300 -0.040 0.000 1.064 91 V CB -0.197 31.601 31.823 -0.043 0.000 0.670 91 V HN 0.437 nan 8.190 nan 0.000 0.461 92 L N -0.254 120.934 121.223 -0.057 0.000 2.334 92 L HA 0.393 4.734 4.340 0.002 0.000 0.273 92 L C 0.800 177.630 176.870 -0.066 0.000 1.013 92 L CA -0.491 54.319 54.840 -0.049 0.000 0.816 92 L CB 1.832 43.867 42.059 -0.040 0.000 1.278 92 L HN 0.054 nan 8.230 nan 0.000 0.431 93 D N 1.353 121.714 120.400 -0.065 0.000 2.249 93 D HA 0.119 4.761 4.640 0.002 0.000 0.205 93 D C 0.604 176.729 176.300 -0.293 0.000 0.962 93 D CA 0.653 54.519 54.000 -0.223 0.000 0.860 93 D CB 1.003 41.620 40.800 -0.305 0.000 0.955 93 D HN 0.692 nan 8.370 nan 0.000 0.505 94 G N 0.083 108.812 108.800 -0.118 0.000 2.550 94 G HA2 0.560 4.521 3.960 0.002 0.000 0.293 94 G HA3 0.560 4.521 3.960 0.002 0.000 0.293 94 G C -1.414 173.518 174.900 0.053 0.000 1.402 94 G CA -0.654 44.411 45.100 -0.059 0.000 0.784 94 G HN 0.041 nan 8.290 nan 0.000 0.482 95 M N -0.735 118.889 119.600 0.041 0.000 2.569 95 M HA 0.602 5.084 4.480 0.002 0.000 0.279 95 M C -1.684 174.479 176.300 -0.227 0.000 1.253 95 M CA -0.980 54.313 55.300 -0.012 0.000 0.867 95 M CB 2.656 35.283 32.600 0.045 0.000 1.727 95 M HN 0.484 nan 8.290 nan 0.000 0.467 96 N N 2.444 120.887 118.700 -0.430 0.000 2.844 96 N HA 0.437 5.178 4.740 0.002 0.000 0.268 96 N C -3.082 172.006 175.510 -0.703 0.000 1.574 96 N CA -1.220 51.321 53.050 -0.848 0.000 0.838 96 N CB 1.674 39.465 38.487 -1.160 0.000 1.177 96 N HN 0.494 nan 8.380 nan 0.000 0.495 97 P HA 0.363 nan 4.420 nan 0.000 0.287 97 P C -0.955 175.855 177.300 -0.817 0.000 1.296 97 P CA -0.499 62.295 63.100 -0.509 0.000 0.811 97 P CB 1.052 32.738 31.700 -0.023 0.000 1.211 98 F N -0.251 119.227 119.950 -0.787 0.000 2.390 98 F HA 0.184 4.712 4.527 0.002 0.000 0.361 98 F C 1.969 177.295 175.800 -0.789 0.000 1.124 98 F CA 0.316 57.795 58.000 -0.868 0.000 1.149 98 F CB -0.059 38.200 39.000 -1.235 0.000 1.160 98 F HN 0.180 nan 8.300 nan 0.000 0.501 99 T N 2.940 117.310 114.554 -0.306 0.000 2.721 99 T HA -0.228 4.123 4.350 0.002 0.000 0.268 99 T C 1.934 176.483 174.700 -0.252 0.000 1.038 99 T CA 1.721 63.726 62.100 -0.157 0.000 1.145 99 T CB -0.304 68.637 68.868 0.121 0.000 0.858 99 T HN 0.523 nan 8.240 nan 0.000 0.459 100 L N -1.249 119.832 121.223 -0.237 0.000 2.622 100 L HA 0.168 4.509 4.340 0.002 0.000 0.233 100 L C 1.685 178.461 176.870 -0.158 0.000 1.156 100 L CA 0.875 55.612 54.840 -0.172 0.000 0.866 100 L CB -1.625 40.336 42.059 -0.164 0.000 0.980 100 L HN 0.051 nan 8.230 nan 0.000 0.448 101 Y N -0.415 119.567 120.300 -0.530 0.000 2.403 101 Y HA -0.102 4.449 4.550 0.002 0.000 0.291 101 Y C 1.484 177.134 175.900 -0.416 0.000 1.143 101 Y CA 0.289 58.028 58.100 -0.600 0.000 1.257 101 Y CB -0.949 36.977 38.460 -0.890 0.000 0.984 101 Y HN 0.377 nan 8.280 nan 0.000 0.550 102 W N -1.317 120.062 121.300 0.131 0.000 3.388 102 W HA 0.392 5.053 4.660 0.002 0.000 0.324 102 W C 2.055 178.531 176.519 -0.072 0.000 1.250 102 W CA 0.150 57.447 57.345 -0.080 0.000 1.809 102 W CB -0.280 29.086 29.460 -0.157 0.000 1.083 102 W HN -0.119 nan 8.180 nan 0.000 0.685 103 A N 1.134 124.030 122.820 0.126 0.000 1.948 103 A HA -0.142 4.179 4.320 0.002 0.000 0.220 103 A C 2.270 180.005 177.584 0.252 0.000 1.177 103 A CA 2.040 54.163 52.037 0.144 0.000 0.636 103 A CB -1.215 17.762 19.000 -0.039 0.000 0.815 103 A HN 0.382 nan 8.150 nan 0.000 0.449 104 G N -0.175 108.721 108.800 0.160 0.000 2.443 104 G HA2 -0.122 3.839 3.960 0.002 0.000 0.219 104 G HA3 -0.122 3.839 3.960 0.002 0.000 0.219 104 G C 1.603 176.537 174.900 0.056 0.000 1.131 104 G CA 1.050 46.228 45.100 0.130 0.000 0.775 104 G HN 0.774 nan 8.290 nan 0.000 0.547 105 R N -1.763 118.740 120.500 0.006 0.000 2.344 105 R HA 0.473 4.815 4.340 0.002 0.000 0.209 105 R C 0.681 176.943 176.300 -0.063 0.000 0.886 105 R CA 0.013 56.072 56.100 -0.068 0.000 1.040 105 R CB 0.280 30.466 30.300 -0.190 0.000 1.114 105 R HN 0.198 nan 8.270 nan 0.000 0.547 106 M N 1.559 121.147 119.600 -0.020 0.000 1.996 106 M HA 0.333 4.814 4.480 0.002 0.000 0.268 106 M C -2.262 174.113 176.300 0.125 0.000 0.888 106 M CA -2.299 53.001 55.300 -0.001 0.000 0.939 106 M CB 2.560 35.096 32.600 -0.107 0.000 1.736 106 M HN -0.167 nan 8.290 nan 0.000 0.407 107 P HA -0.188 nan 4.420 nan 0.000 0.217 107 P C 1.495 179.029 177.300 0.390 0.000 1.148 107 P CA 1.003 64.306 63.100 0.340 0.000 0.834 107 P CB 0.296 32.143 31.700 0.245 0.000 0.783 108 V N 0.135 120.225 119.914 0.293 0.000 2.568 108 V HA -0.240 3.881 4.120 0.002 0.000 0.253 108 V C 2.162 178.450 176.094 0.323 0.000 1.072 108 V CA 2.813 65.312 62.300 0.332 0.000 1.084 108 V CB -1.633 30.312 31.823 0.203 0.000 0.676 108 V HN 0.304 nan 8.190 nan 0.000 0.469 109 T N -1.990 112.702 114.554 0.229 0.000 3.007 109 T HA -0.035 4.316 4.350 0.002 0.000 0.270 109 T C 1.782 176.546 174.700 0.105 0.000 1.107 109 T CA 1.184 63.419 62.100 0.225 0.000 1.118 109 T CB -0.502 68.528 68.868 0.269 0.000 0.889 109 T HN 0.585 nan 8.240 nan 0.000 0.506 110 A N 0.370 123.196 122.820 0.011 0.000 2.119 110 A HA 0.301 4.622 4.320 0.002 0.000 0.217 110 A C 1.431 178.723 177.584 -0.487 0.000 1.153 110 A CA 0.444 52.276 52.037 -0.342 0.000 0.692 110 A CB -0.769 17.857 19.000 -0.624 0.000 0.799 110 A HN 0.585 nan 8.150 nan 0.000 0.458 111 F N -1.260 118.718 119.950 0.048 0.000 2.653 111 F HA 0.341 4.870 4.527 0.002 0.000 0.304 111 F C 0.982 176.918 175.800 0.226 0.000 1.092 111 F CA 0.061 58.133 58.000 0.121 0.000 1.279 111 F CB 0.403 39.403 39.000 0.000 0.000 1.044 111 F HN 0.023 nan 8.300 nan 0.000 0.564 112 L N -1.103 120.315 121.223 0.325 0.000 2.818 112 L HA 0.289 4.631 4.340 0.002 0.000 0.243 112 L C 0.466 177.483 176.870 0.246 0.000 1.185 112 L CA 0.150 55.259 54.840 0.448 0.000 0.988 112 L CB 0.127 42.468 42.059 0.468 0.000 1.292 112 L HN 0.015 nan 8.230 nan 0.000 0.519 113 S N -0.900 114.726 115.700 -0.122 0.000 2.588 113 S HA 0.423 4.894 4.470 0.002 0.000 0.269 113 S C -0.360 173.801 174.600 -0.731 0.000 1.157 113 S CA -0.550 57.344 58.200 -0.510 0.000 0.824 113 S CB 1.622 64.666 63.200 -0.260 0.000 1.126 113 S HN 0.191 nan 8.310 nan 0.000 0.464 114 S N 1.776 116.942 115.700 -0.889 0.000 2.573 114 S HA 0.484 4.955 4.470 0.002 0.000 0.277 114 S C -0.539 173.910 174.600 -0.251 0.000 1.346 114 S CA -0.007 57.840 58.200 -0.587 0.000 1.034 114 S CB -0.219 62.703 63.200 -0.463 0.000 0.879 114 S HN 0.849 nan 8.310 nan 0.000 0.528 115 Y N -1.213 119.010 120.300 -0.128 0.000 2.605 115 Y HA 0.795 5.346 4.550 0.002 0.000 0.343 115 Y C -0.018 175.876 175.900 -0.010 0.000 1.036 115 Y CA -1.624 56.386 58.100 -0.151 0.000 1.065 115 Y CB 0.528 38.813 38.460 -0.292 0.000 1.288 115 Y HN 0.870 nan 8.280 nan 0.000 0.481 116 A N 2.523 125.472 122.820 0.215 0.000 2.573 116 A HA 0.271 4.592 4.320 0.002 0.000 0.250 116 A C 0.649 178.470 177.584 0.395 0.000 1.049 116 A CA 0.403 52.555 52.037 0.192 0.000 0.767 116 A CB -1.172 17.880 19.000 0.087 0.000 0.965 116 A HN 1.169 nan 8.150 nan 0.000 0.514 117 L N 0.684 122.038 121.223 0.219 0.000 4.179 117 L HA -0.292 4.050 4.340 0.002 0.000 0.418 117 L C 1.200 178.311 176.870 0.401 0.000 1.168 117 L CA 0.496 55.508 54.840 0.287 0.000 0.972 117 L CB -2.078 40.160 42.059 0.298 0.000 2.005 117 L HN 0.985 nan 8.230 nan 0.000 0.935 118 G N -0.329 108.538 108.800 0.112 0.000 2.773 118 G HA2 0.627 4.588 3.960 0.002 0.000 0.186 118 G HA3 0.627 4.588 3.960 0.002 0.000 0.186 118 G C 0.038 174.919 174.900 -0.031 0.000 1.411 118 G CA -0.880 44.111 45.100 -0.182 0.000 1.054 118 G HN 0.062 nan 8.290 nan 0.000 0.579 119 L N 1.124 122.193 121.223 -0.255 0.000 2.578 119 L HA 0.103 4.444 4.340 0.002 0.000 0.279 119 L C 0.255 177.210 176.870 0.142 0.000 1.227 119 L CA 0.175 54.861 54.840 -0.256 0.000 0.900 119 L CB 0.525 42.164 42.059 -0.699 0.000 1.144 119 L HN 0.743 nan 8.230 nan 0.000 0.496 120 D N 1.063 121.590 120.400 0.212 0.000 2.563 120 D HA 0.136 4.778 4.640 0.002 0.000 0.237 120 D C 0.201 176.629 176.300 0.214 0.000 1.282 120 D CA -0.337 53.799 54.000 0.226 0.000 0.816 120 D CB 0.425 41.338 40.800 0.188 0.000 1.066 120 D HN 0.303 nan 8.370 nan 0.000 0.501 121 R N 0.381 121.022 120.500 0.236 0.000 2.670 121 R HA 0.403 4.745 4.340 0.002 0.000 0.289 121 R C -2.089 174.394 176.300 0.304 0.000 0.965 121 R CA -1.886 54.345 56.100 0.219 0.000 0.899 121 R CB 1.937 32.334 30.300 0.161 0.000 1.173 121 R HN -0.234 nan 8.270 nan 0.000 0.456 122 P HA -0.231 nan 4.420 nan 0.000 0.216 122 P C 0.458 178.006 177.300 0.414 0.000 1.153 122 P CA 1.613 64.875 63.100 0.271 0.000 0.858 122 P CB 0.149 31.894 31.700 0.075 0.000 0.789 123 D N -0.959 119.636 120.400 0.325 0.000 2.218 123 D HA -0.207 4.434 4.640 0.002 0.000 0.204 123 D C 1.779 178.255 176.300 0.293 0.000 0.976 123 D CA 1.113 55.284 54.000 0.286 0.000 0.853 123 D CB -0.900 39.990 40.800 0.149 0.000 0.939 123 D HN 0.230 nan 8.370 nan 0.000 0.481 124 Q N -0.837 119.114 119.800 0.251 0.000 2.083 124 Q HA -0.050 4.291 4.340 0.002 0.000 0.198 124 Q C 1.597 177.736 176.000 0.232 0.000 0.969 124 Q CA 1.136 57.059 55.803 0.200 0.000 0.838 124 Q CB -0.235 28.439 28.738 -0.107 0.000 0.900 124 Q HN 0.448 nan 8.270 nan 0.000 0.436 125 W N 1.011 122.498 121.300 0.311 0.000 2.388 125 W HA -0.128 4.534 4.660 0.002 0.000 0.294 125 W C 2.214 179.085 176.519 0.588 0.000 1.212 125 W CA 1.018 58.623 57.345 0.433 0.000 1.271 125 W CB -0.016 29.648 29.460 0.340 0.000 1.126 125 W HN 0.183 nan 8.180 nan 0.000 0.535 126 E N -0.287 120.316 120.200 0.670 0.000 2.077 126 E HA -0.171 4.181 4.350 0.002 0.000 0.193 126 E C 2.061 178.996 176.600 0.557 0.000 0.989 126 E CA 2.233 59.045 56.400 0.686 0.000 0.800 126 E CB -0.520 29.575 29.700 0.659 0.000 0.746 126 E HN -0.002 nan 8.360 nan 0.000 0.452 127 T N -0.414 114.363 114.554 0.372 0.000 2.708 127 T HA -0.167 4.185 4.350 0.002 0.000 0.266 127 T C 1.208 175.941 174.700 0.055 0.000 1.037 127 T CA 1.374 63.578 62.100 0.173 0.000 1.146 127 T CB -0.591 68.317 68.868 0.066 0.000 0.865 127 T HN 0.435 nan 8.240 nan 0.000 0.435 128 W N 0.904 122.160 121.300 -0.074 0.000 2.355 128 W HA -0.058 4.604 4.660 0.002 0.000 0.309 128 W C 1.660 178.082 176.519 -0.162 0.000 1.206 128 W CA 0.803 58.009 57.345 -0.231 0.000 1.284 128 W CB -0.723 28.537 29.460 -0.335 0.000 1.145 128 W HN 0.206 nan 8.180 nan 0.000 0.502 129 F N -1.288 118.557 119.950 -0.174 0.000 2.102 129 F HA -0.204 4.324 4.527 0.002 0.000 0.298 129 F C 1.924 177.348 175.800 -0.627 0.000 1.105 129 F CA 1.879 59.563 58.000 -0.525 0.000 1.239 129 F CB -0.867 37.928 39.000 -0.342 0.000 0.991 129 F HN -0.190 nan 8.300 nan 0.000 0.474 130 Y N -1.463 118.913 120.300 0.126 0.000 2.482 130 Y HA 0.024 4.575 4.550 0.002 0.000 0.270 130 Y C 2.033 177.927 175.900 -0.010 0.000 1.152 130 Y CA 0.613 58.761 58.100 0.080 0.000 1.292 130 Y CB -0.035 38.534 38.460 0.181 0.000 1.070 130 Y HN 0.061 nan 8.280 nan 0.000 0.528 131 S N -2.518 113.178 115.700 -0.006 0.000 2.648 131 S HA 0.165 4.636 4.470 0.002 0.000 0.270 131 S C 0.786 175.281 174.600 -0.175 0.000 1.080 131 S CA -0.247 57.919 58.200 -0.058 0.000 1.159 131 S CB -0.456 62.727 63.200 -0.028 0.000 1.091 131 S HN 0.248 nan 8.310 nan 0.000 0.605 132 L N 1.733 122.771 121.223 -0.308 0.000 2.653 132 L HA 0.484 4.825 4.340 0.002 0.000 0.231 132 L C 1.594 178.190 176.870 -0.457 0.000 1.153 132 L CA 0.428 55.050 54.840 -0.363 0.000 0.933 132 L CB -0.010 41.819 42.059 -0.383 0.000 1.175 132 L HN 0.635 nan 8.230 nan 0.000 0.473 133 G N -0.181 108.334 108.800 -0.474 0.000 2.175 133 G HA2 -0.262 3.699 3.960 0.002 0.000 0.244 133 G HA3 -0.262 3.699 3.960 0.002 0.000 0.244 133 G C 0.938 175.428 174.900 -0.683 0.000 0.982 133 G CA 0.138 44.973 45.100 -0.441 0.000 0.641 133 G HN 0.433 nan 8.290 nan 0.000 0.527 134 G N 0.426 108.419 108.800 -1.345 0.000 2.418 134 G HA2 0.079 4.040 3.960 0.002 0.000 0.217 134 G HA3 0.079 4.040 3.960 0.002 0.000 0.217 134 G C 1.742 176.145 174.900 -0.828 0.000 1.158 134 G CA 1.630 45.561 45.100 -1.947 0.000 0.771 134 G HN 0.993 nan 8.290 nan 0.000 0.545 135 L N 1.053 122.010 121.223 -0.445 0.000 2.042 135 L HA -0.039 4.302 4.340 0.002 0.000 0.210 135 L C 2.180 178.990 176.870 -0.099 0.000 1.076 135 L CA 2.618 57.402 54.840 -0.093 0.000 0.749 135 L CB -0.676 41.294 42.059 -0.148 0.000 0.893 135 L HN 0.290 nan 8.230 nan 0.000 0.432 136 D N -1.041 119.278 120.400 -0.134 0.000 2.144 136 D HA -0.178 4.464 4.640 0.002 0.000 0.200 136 D C 2.173 178.451 176.300 -0.036 0.000 0.978 136 D CA 1.342 55.308 54.000 -0.056 0.000 0.833 136 D CB -0.057 40.717 40.800 -0.042 0.000 0.961 136 D HN 0.480 nan 8.370 nan 0.000 0.470 137 I N 0.393 120.919 120.570 -0.073 0.000 2.179 137 I HA -0.230 3.941 4.170 0.002 0.000 0.242 137 I C 2.485 178.599 176.117 -0.005 0.000 1.088 137 I CA 1.062 62.379 61.300 0.028 0.000 1.357 137 I CB -0.358 37.675 38.000 0.055 0.000 1.051 137 I HN 0.050 nan 8.210 nan 0.000 0.409 138 A N 0.819 123.597 122.820 -0.070 0.000 1.877 138 A HA -0.215 4.106 4.320 0.002 0.000 0.216 138 A C 2.410 179.966 177.584 -0.047 0.000 1.186 138 A CA 1.574 53.533 52.037 -0.130 0.000 0.620 138 A CB -0.608 18.100 19.000 -0.487 0.000 0.822 138 A HN 0.305 nan 8.150 nan 0.000 0.443 139 R N -0.908 119.556 120.500 -0.061 0.000 2.096 139 R HA -0.072 4.269 4.340 0.002 0.000 0.235 139 R C 2.495 178.803 176.300 0.013 0.000 1.127 139 R CA 1.475 57.554 56.100 -0.034 0.000 0.968 139 R CB -0.258 30.003 30.300 -0.065 0.000 0.861 139 R HN 0.492 nan 8.270 nan 0.000 0.440 140 R N 0.002 120.503 120.500 0.002 0.000 2.075 140 R HA -0.041 4.300 4.340 0.002 0.000 0.232 140 R C 2.317 178.499 176.300 -0.196 0.000 1.126 140 R CA 1.272 57.385 56.100 0.021 0.000 0.963 140 R CB -0.272 30.125 30.300 0.162 0.000 0.858 140 R HN 0.186 nan 8.270 nan 0.000 0.435 141 A N 0.584 123.063 122.820 -0.568 0.000 1.877 141 A HA -0.144 4.177 4.320 0.002 0.000 0.216 141 A C 1.893 179.188 177.584 -0.481 0.000 1.186 141 A CA 1.189 52.580 52.037 -1.077 0.000 0.620 141 A CB -0.594 17.745 19.000 -1.102 0.000 0.822 141 A HN 0.206 nan 8.150 nan 0.000 0.443 142 F N 0.126 119.945 119.950 -0.219 0.000 2.234 142 F HA -0.030 4.498 4.527 0.002 0.000 0.299 142 F C 2.739 178.501 175.800 -0.063 0.000 1.087 142 F CA 0.902 58.851 58.000 -0.085 0.000 1.340 142 F CB -0.293 38.682 39.000 -0.042 0.000 1.031 142 F HN 0.258 nan 8.300 nan 0.000 0.500 143 A N -0.239 122.647 122.820 0.110 0.000 1.933 143 A HA -0.213 4.108 4.320 0.002 0.000 0.218 143 A C 2.072 179.698 177.584 0.070 0.000 1.175 143 A CA 1.709 53.812 52.037 0.110 0.000 0.628 143 A CB -0.715 18.359 19.000 0.124 0.000 0.814 143 A HN 0.419 nan 8.150 nan 0.000 0.444 144 E N -0.574 119.642 120.200 0.027 0.000 2.338 144 E HA -0.136 4.216 4.350 0.002 0.000 0.197 144 E C 1.266 177.882 176.600 0.026 0.000 1.007 144 E CA 0.726 57.149 56.400 0.040 0.000 0.849 144 E CB 0.031 29.763 29.700 0.053 0.000 0.774 144 E HN 0.576 nan 8.360 nan 0.000 0.506 145 Q N -0.865 118.938 119.800 0.005 0.000 2.319 145 Q HA 0.094 4.435 4.340 0.002 0.000 0.202 145 Q C 0.832 176.809 176.000 -0.039 0.000 0.896 145 Q CA 0.524 56.322 55.803 -0.009 0.000 0.942 145 Q CB 1.397 30.124 28.738 -0.018 0.000 1.083 145 Q HN 0.341 nan 8.270 nan 0.000 0.510 146 G N 1.351 110.156 108.800 0.008 0.000 2.198 146 G HA2 -0.251 3.710 3.960 0.002 0.000 0.257 146 G HA3 -0.251 3.710 3.960 0.002 0.000 0.257 146 G C -0.213 174.687 174.900 0.000 0.000 1.042 146 G CA 0.164 45.270 45.100 0.010 0.000 0.791 146 G HN 0.260 nan 8.290 nan 0.000 0.502 147 L N -1.307 119.944 121.223 0.047 0.000 2.388 147 L HA 0.738 5.080 4.340 0.002 0.000 0.264 147 L C -0.503 176.439 176.870 0.120 0.000 0.998 147 L CA -1.320 53.553 54.840 0.054 0.000 0.817 147 L CB 2.032 44.135 42.059 0.073 0.000 1.338 147 L HN 0.076 nan 8.230 nan 0.000 0.414 148 F N 2.327 122.203 119.950 -0.124 0.000 2.361 148 F HA 0.328 4.856 4.527 0.002 0.000 0.364 148 F C -0.505 175.110 175.800 -0.308 0.000 1.117 148 F CA -0.685 57.161 58.000 -0.256 0.000 1.071 148 F CB 0.622 39.249 39.000 -0.621 0.000 1.188 148 F HN 0.313 nan 8.300 nan 0.000 0.464 149 Y N 6.795 126.520 120.300 -0.958 0.000 2.531 149 Y HA 0.298 4.849 4.550 0.002 0.000 0.347 149 Y C 0.438 175.746 175.900 -0.988 0.000 1.024 149 Y CA -0.101 57.453 58.100 -0.910 0.000 1.306 149 Y CB 0.742 38.720 38.460 -0.803 0.000 1.149 149 Y HN 0.533 nan 8.280 nan 0.000 0.527 150 V N 5.433 124.822 119.914 -0.875 0.000 2.255 150 V HA 0.109 4.230 4.120 0.002 0.000 0.243 150 V C 1.222 177.031 176.094 -0.475 0.000 1.038 150 V CA 1.650 63.648 62.300 -0.503 0.000 1.008 150 V CB -0.937 30.840 31.823 -0.077 0.000 0.645 150 V HN 1.003 nan 8.190 nan 0.000 0.449 151 G N -0.933 107.398 108.800 -0.782 0.000 2.368 151 G HA2 0.415 4.377 3.960 0.002 0.000 0.293 151 G HA3 0.415 4.377 3.960 0.002 0.000 0.293 151 G C -3.398 171.095 174.900 -0.677 0.000 1.467 151 G CA -0.617 44.136 45.100 -0.578 0.000 0.804 151 G HN 0.032 nan 8.290 nan 0.000 0.535 152 P HA 0.492 nan 4.420 nan 0.000 0.277 152 P C -0.638 176.456 177.300 -0.343 0.000 1.240 152 P CA -0.357 62.449 63.100 -0.489 0.000 0.798 152 P CB 2.017 33.233 31.700 -0.808 0.000 0.979 153 V N 3.410 123.144 119.914 -0.300 0.000 2.376 153 V HA 0.140 4.262 4.120 0.002 0.000 0.287 153 V C 0.593 176.528 176.094 -0.266 0.000 1.015 153 V CA -0.613 61.511 62.300 -0.294 0.000 0.834 153 V CB 1.215 32.860 31.823 -0.296 0.000 1.001 153 V HN 0.510 nan 8.190 nan 0.000 0.428 154 Q N 3.620 123.203 119.800 -0.362 0.000 2.432 154 Q HA 0.185 4.526 4.340 0.002 0.000 0.264 154 Q C 0.315 176.430 176.000 0.191 0.000 1.035 154 Q CA 0.346 55.984 55.803 -0.276 0.000 0.908 154 Q CB 1.408 29.605 28.738 -0.902 0.000 1.280 154 Q HN 0.964 nan 8.270 nan 0.000 0.455 155 H N -0.584 118.611 119.070 0.209 0.000 2.587 155 H HA 0.122 4.679 4.556 0.002 0.000 0.133 155 H C -0.662 174.774 175.328 0.179 0.000 1.140 155 H CA 0.090 56.307 56.048 0.282 0.000 1.119 155 H CB 1.544 31.477 29.762 0.284 0.000 0.844 155 H HN 0.631 nan 8.280 nan 0.000 0.265 156 D N -0.017 120.136 120.400 -0.411 0.000 2.808 156 D HA 0.203 4.844 4.640 0.002 0.000 0.294 156 D C -1.346 174.768 176.300 -0.309 0.000 1.278 156 D CA -0.101 53.629 54.000 -0.450 0.000 0.756 156 D CB 1.072 41.369 40.800 -0.838 0.000 1.271 156 D HN 0.295 nan 8.370 nan 0.000 0.425 157 L N -0.043 121.075 121.223 -0.175 0.000 2.416 157 L HA 0.677 5.019 4.340 0.002 0.000 0.262 157 L C 0.070 176.850 176.870 -0.151 0.000 1.093 157 L CA -0.341 54.415 54.840 -0.139 0.000 0.801 157 L CB 0.370 42.396 42.059 -0.055 0.000 1.191 157 L HN 0.297 nan 8.230 nan 0.000 0.459 158 N N 0.263 118.865 118.700 -0.163 0.000 2.443 158 N HA 0.780 5.521 4.740 0.002 0.000 0.293 158 N C -0.883 174.654 175.510 0.046 0.000 1.159 158 N CA -0.877 52.139 53.050 -0.057 0.000 0.904 158 N CB 2.283 40.756 38.487 -0.023 0.000 1.214 158 N HN 0.775 nan 8.380 nan 0.000 0.513 159 I N -2.068 118.602 120.570 0.168 0.000 3.108 159 I HA 0.623 4.794 4.170 0.002 0.000 0.312 159 I C -1.096 175.157 176.117 0.226 0.000 1.095 159 I CA -1.051 60.367 61.300 0.195 0.000 1.000 159 I CB 1.742 39.812 38.000 0.115 0.000 1.229 159 I HN 0.334 nan 8.210 nan 0.000 0.454 160 I N 1.980 122.631 120.570 0.134 0.000 2.441 160 I HA 0.412 4.584 4.170 0.002 0.000 0.295 160 I C -0.606 175.472 176.117 -0.066 0.000 0.994 160 I CA -0.528 60.821 61.300 0.082 0.000 1.144 160 I CB 1.496 39.538 38.000 0.070 0.000 1.314 160 I HN 0.493 nan 8.210 nan 0.000 0.445 161 H N 3.553 122.678 119.070 0.091 0.000 2.466 161 H HA 0.495 5.053 4.556 0.002 0.000 0.338 161 H C -0.870 174.472 175.328 0.023 0.000 1.091 161 H CA -0.344 55.760 56.048 0.093 0.000 1.207 161 H CB 2.283 32.131 29.762 0.144 0.000 1.466 161 H HN 0.483 nan 8.280 nan 0.000 0.493 162 S N 1.731 117.518 115.700 0.145 0.000 2.549 162 S HA 0.228 4.700 4.470 0.002 0.000 0.280 162 S C 0.576 175.281 174.600 0.174 0.000 1.109 162 S CA -0.824 57.427 58.200 0.085 0.000 0.905 162 S CB 1.547 64.748 63.200 0.001 0.000 1.081 162 S HN 0.680 nan 8.310 nan 0.000 0.477 163 K N 1.379 121.838 120.400 0.099 0.000 2.243 163 K HA 0.098 4.420 4.320 0.002 0.000 0.201 163 K C 0.612 177.342 176.600 0.217 0.000 1.051 163 K CA 0.474 56.839 56.287 0.131 0.000 0.970 163 K CB 0.083 32.599 32.500 0.027 0.000 0.755 163 K HN 0.479 nan 8.250 nan 0.000 0.465 164 K N 2.328 122.768 120.400 0.066 0.000 2.138 164 K HA 0.201 4.522 4.320 0.002 0.000 0.263 164 K C -2.702 173.678 176.600 -0.367 0.000 0.965 164 K CA -2.223 54.010 56.287 -0.091 0.000 0.868 164 K CB 1.406 33.833 32.500 -0.122 0.000 1.083 164 K HN -0.247 nan 8.250 nan 0.000 0.443 165 P HA 0.155 nan 4.420 nan 0.000 0.280 165 P C -0.716 176.309 177.300 -0.460 0.000 1.300 165 P CA 0.012 62.557 63.100 -0.926 0.000 0.785 165 P CB 0.237 31.368 31.700 -0.948 0.000 0.874 166 I N 5.239 125.575 120.570 -0.390 0.000 2.307 166 I HA 0.268 4.440 4.170 0.002 0.000 0.287 166 I C 1.522 177.501 176.117 -0.230 0.000 1.054 166 I CA -0.364 60.713 61.300 -0.372 0.000 1.218 166 I CB 0.825 38.473 38.000 -0.586 0.000 1.398 166 I HN 0.173 nan 8.210 nan 0.000 0.475 167 R N 5.404 125.812 120.500 -0.153 0.000 2.334 167 R HA 0.236 4.577 4.340 0.002 0.000 0.212 167 R C 0.214 176.533 176.300 0.032 0.000 0.897 167 R CA 0.047 56.115 56.100 -0.053 0.000 1.056 167 R CB 0.461 30.725 30.300 -0.059 0.000 1.046 167 R HN 0.601 nan 8.270 nan 0.000 0.513 168 R N -1.877 118.656 120.500 0.054 0.000 2.734 168 R HA 0.129 4.470 4.340 0.002 0.000 0.271 168 R C -0.035 176.429 176.300 0.275 0.000 1.021 168 R CA -0.782 55.416 56.100 0.163 0.000 0.893 168 R CB 0.074 30.441 30.300 0.111 0.000 1.244 168 R HN -0.162 nan 8.270 nan 0.000 0.464 169 F N 1.792 121.853 119.950 0.185 0.000 2.087 169 F HA -0.217 4.311 4.527 0.002 0.000 0.299 169 F C 1.463 177.367 175.800 0.173 0.000 1.100 169 F CA 2.361 60.452 58.000 0.151 0.000 1.226 169 F CB 0.046 38.966 39.000 -0.135 0.000 0.983 169 F HN 0.741 nan 8.300 nan 0.000 0.479 170 E N 0.142 120.419 120.200 0.129 0.000 2.333 170 E HA -0.177 4.174 4.350 0.002 0.000 0.198 170 E C 1.585 178.155 176.600 -0.050 0.000 1.007 170 E CA 1.240 57.644 56.400 0.007 0.000 0.845 170 E CB -0.495 29.252 29.700 0.079 0.000 0.766 170 E HN 0.466 nan 8.360 nan 0.000 0.507 171 D N -0.813 119.556 120.400 -0.051 0.000 2.363 171 D HA -0.051 4.591 4.640 0.002 0.000 0.220 171 D C 0.806 176.976 176.300 -0.216 0.000 0.994 171 D CA 0.401 54.312 54.000 -0.147 0.000 0.890 171 D CB -0.052 40.620 40.800 -0.214 0.000 0.906 171 D HN 0.232 nan 8.370 nan 0.000 0.530 172 F N 0.832 120.690 119.950 -0.155 0.000 2.456 172 F HA 0.008 4.537 4.527 0.002 0.000 0.298 172 F C 1.250 176.979 175.800 -0.118 0.000 1.104 172 F CA 0.050 57.982 58.000 -0.113 0.000 1.435 172 F CB 0.025 38.969 39.000 -0.092 0.000 1.078 172 F HN -0.302 nan 8.300 nan 0.000 0.546 173 K N 0.683 121.085 120.400 0.003 0.000 2.472 173 K HA 0.265 4.586 4.320 0.002 0.000 0.280 173 K C 1.025 177.616 176.600 -0.016 0.000 1.028 173 K CA 0.837 57.114 56.287 -0.017 0.000 1.045 173 K CB -0.025 32.451 32.500 -0.040 0.000 0.902 173 K HN 0.336 nan 8.250 nan 0.000 0.478 174 G N 2.159 110.956 108.800 -0.004 0.000 2.205 174 G HA2 -0.250 3.711 3.960 0.002 0.000 0.261 174 G HA3 -0.250 3.711 3.960 0.002 0.000 0.261 174 G C -0.088 174.799 174.900 -0.021 0.000 0.980 174 G CA 0.168 45.259 45.100 -0.014 0.000 0.632 174 G HN 0.566 nan 8.290 nan 0.000 0.533 175 V N 1.597 121.501 119.914 -0.018 0.000 2.508 175 V HA 0.262 4.383 4.120 0.002 0.000 0.281 175 V C 0.889 176.964 176.094 -0.031 0.000 1.041 175 V CA 0.115 62.392 62.300 -0.040 0.000 1.016 175 V CB 1.272 33.060 31.823 -0.059 0.000 0.984 175 V HN 0.319 nan 8.190 nan 0.000 0.478 176 K N 5.115 125.486 120.400 -0.049 0.000 2.292 176 K HA 0.414 4.735 4.320 0.002 0.000 0.290 176 K C -0.726 175.828 176.600 -0.077 0.000 1.083 176 K CA -0.355 55.902 56.287 -0.051 0.000 0.918 176 K CB 0.708 33.178 32.500 -0.051 0.000 1.089 176 K HN 0.423 nan 8.250 nan 0.000 0.473 177 L N 3.229 124.400 121.223 -0.087 0.000 2.349 177 L HA 0.320 4.662 4.340 0.002 0.000 0.278 177 L C -0.510 176.272 176.870 -0.145 0.000 0.996 177 L CA -0.606 54.147 54.840 -0.146 0.000 0.825 177 L CB 1.267 43.194 42.059 -0.221 0.000 1.243 177 L HN 0.448 nan 8.230 nan 0.000 0.412 178 R N 4.752 125.168 120.500 -0.141 0.000 2.389 178 R HA 0.618 4.959 4.340 0.002 0.000 0.295 178 R C -1.425 174.808 176.300 -0.111 0.000 1.075 178 R CA 0.018 56.056 56.100 -0.103 0.000 1.005 178 R CB 0.442 30.681 30.300 -0.102 0.000 0.987 178 R HN 0.601 nan 8.270 nan 0.000 0.452 179 V N 2.361 122.237 119.914 -0.063 0.000 3.188 179 V HA 0.502 4.624 4.120 0.002 0.000 0.305 179 V C -2.315 173.798 176.094 0.031 0.000 1.232 179 V CA -1.691 60.593 62.300 -0.028 0.000 1.043 179 V CB 2.238 34.032 31.823 -0.048 0.000 1.068 179 V HN 0.659 nan 8.190 nan 0.000 0.439 180 P HA 0.223 nan 4.420 nan 0.000 0.243 180 P C 0.796 178.086 177.300 -0.017 0.000 1.668 180 P CA 1.243 64.400 63.100 0.094 0.000 0.898 180 P CB -0.108 31.719 31.700 0.211 0.000 1.637 181 G N 0.407 109.177 108.800 -0.049 0.000 2.578 181 G HA2 -0.061 3.901 3.960 0.002 0.000 0.275 181 G HA3 -0.061 3.901 3.960 0.002 0.000 0.275 181 G C 0.468 175.306 174.900 -0.102 0.000 1.271 181 G CA 0.220 45.279 45.100 -0.068 0.000 0.941 181 G HN 0.691 nan 8.290 nan 0.000 0.564 182 G N -1.463 107.268 108.800 -0.115 0.000 2.582 182 G HA2 -0.129 3.832 3.960 0.002 0.000 0.288 182 G HA3 -0.129 3.832 3.960 0.002 0.000 0.288 182 G C 1.255 175.741 174.900 -0.690 0.000 1.247 182 G CA 1.881 46.728 45.100 -0.421 0.000 0.972 182 G HN 2.024 nan 8.290 nan 0.000 0.557 183 M N -0.193 118.679 119.600 -1.213 0.000 2.319 183 M HA 0.024 4.506 4.480 0.002 0.000 0.265 183 M C 2.477 178.543 176.300 -0.389 0.000 1.068 183 M CA 1.635 56.310 55.300 -1.042 0.000 1.118 183 M CB -0.237 31.630 32.600 -1.222 0.000 1.395 183 M HN 0.520 nan 8.290 nan 0.000 0.435 184 I N 0.887 121.300 120.570 -0.261 0.000 2.179 184 I HA -0.209 3.963 4.170 0.002 0.000 0.242 184 I C 2.707 178.870 176.117 0.077 0.000 1.088 184 I CA 1.645 62.916 61.300 -0.048 0.000 1.357 184 I CB -2.092 35.938 38.000 0.050 0.000 1.051 184 I HN 0.330 nan 8.210 nan 0.000 0.409 185 A N 0.253 123.104 122.820 0.051 0.000 1.902 185 A HA -0.244 4.077 4.320 0.002 0.000 0.217 185 A C 2.383 180.041 177.584 0.123 0.000 1.181 185 A CA 1.820 53.930 52.037 0.121 0.000 0.623 185 A CB -0.737 18.296 19.000 0.056 0.000 0.818 185 A HN 0.502 nan 8.150 nan 0.000 0.443 186 E N -0.335 119.908 120.200 0.071 0.000 2.110 186 E HA -0.132 4.219 4.350 0.002 0.000 0.193 186 E C 1.816 178.464 176.600 0.081 0.000 0.988 186 E CA 1.364 57.834 56.400 0.116 0.000 0.804 186 E CB -0.102 29.727 29.700 0.215 0.000 0.745 186 E HN 0.342 nan 8.360 nan 0.000 0.458 187 V N 0.272 120.191 119.914 0.007 0.000 2.358 187 V HA -0.207 3.914 4.120 0.002 0.000 0.246 187 V C 1.880 177.947 176.094 -0.044 0.000 1.047 187 V CA 1.519 63.794 62.300 -0.043 0.000 1.035 187 V CB -0.534 31.193 31.823 -0.159 0.000 0.658 187 V HN 0.283 nan 8.190 nan 0.000 0.452 188 F N 0.825 120.786 119.950 0.018 0.000 2.234 188 F HA -0.052 4.476 4.527 0.002 0.000 0.299 188 F C 2.396 178.204 175.800 0.013 0.000 1.087 188 F CA 1.170 59.164 58.000 -0.009 0.000 1.340 188 F CB -0.885 38.077 39.000 -0.063 0.000 1.031 188 F HN 0.089 nan 8.300 nan 0.000 0.500 189 A N -0.184 122.754 122.820 0.196 0.000 1.930 189 A HA 0.001 4.322 4.320 0.002 0.000 0.217 189 A C 2.372 180.009 177.584 0.088 0.000 1.175 189 A CA 1.451 53.562 52.037 0.124 0.000 0.627 189 A CB -1.178 17.884 19.000 0.104 0.000 0.815 189 A HN 0.267 nan 8.150 nan 0.000 0.443 190 A N -0.484 122.387 122.820 0.085 0.000 2.067 190 A HA 0.294 4.615 4.320 0.002 0.000 0.219 190 A C 2.089 179.708 177.584 0.059 0.000 1.158 190 A CA 1.516 53.594 52.037 0.070 0.000 0.661 190 A CB -0.564 18.480 19.000 0.072 0.000 0.801 190 A HN 1.026 nan 8.150 nan 0.000 0.452 191 A N -1.897 120.938 122.820 0.025 0.000 2.307 191 A HA 0.444 4.765 4.320 0.002 0.000 0.218 191 A C 1.655 179.155 177.584 -0.141 0.000 1.228 191 A CA 1.051 52.984 52.037 -0.173 0.000 0.857 191 A CB -0.793 17.976 19.000 -0.386 0.000 0.897 191 A HN 1.753 nan 8.150 nan 0.000 0.495 192 G N -1.900 106.894 108.800 -0.011 0.000 2.175 192 G HA2 0.075 4.037 3.960 0.002 0.000 0.244 192 G HA3 0.075 4.037 3.960 0.002 0.000 0.244 192 G C 0.507 175.433 174.900 0.044 0.000 0.982 192 G CA 0.225 45.329 45.100 0.006 0.000 0.641 192 G HN 1.561 nan 8.290 nan 0.000 0.527 193 A N 0.062 122.941 122.820 0.098 0.000 2.332 193 A HA 0.712 5.033 4.320 0.002 0.000 0.258 193 A C 0.717 178.339 177.584 0.062 0.000 1.087 193 A CA 0.826 52.927 52.037 0.106 0.000 0.802 193 A CB 0.581 19.689 19.000 0.179 0.000 1.042 193 A HN 1.028 nan 8.150 nan 0.000 0.489 194 S N 1.197 116.915 115.700 0.029 0.000 2.423 194 S HA 0.428 4.899 4.470 0.002 0.000 0.317 194 S C 0.360 174.960 174.600 -0.000 0.000 1.065 194 S CA -0.260 57.948 58.200 0.013 0.000 1.111 194 S CB 0.391 63.590 63.200 -0.002 0.000 0.968 194 S HN 0.943 nan 8.310 nan 0.000 0.474 195 T N 0.564 115.125 114.554 0.012 0.000 2.889 195 T HA 0.650 5.002 4.350 0.002 0.000 0.291 195 T C -0.098 174.592 174.700 -0.017 0.000 0.995 195 T CA -0.628 61.468 62.100 -0.007 0.000 1.092 195 T CB 0.710 69.592 68.868 0.024 0.000 0.954 195 T HN 0.219 nan 8.240 nan 0.000 0.506 196 V N 3.419 123.312 119.914 -0.036 0.000 2.656 196 V HA 0.530 4.651 4.120 0.002 0.000 0.307 196 V C -0.545 175.530 176.094 -0.032 0.000 1.051 196 V CA -1.094 61.187 62.300 -0.032 0.000 0.893 196 V CB 1.714 33.513 31.823 -0.039 0.000 0.999 196 V HN 0.941 nan 8.190 nan 0.000 0.426 197 L N 5.925 127.130 121.223 -0.030 0.000 2.272 197 L HA 0.751 5.092 4.340 0.002 0.000 0.289 197 L C -0.916 175.989 176.870 0.059 0.000 1.032 197 L CA 0.327 55.143 54.840 -0.039 0.000 0.810 197 L CB 0.614 42.584 42.059 -0.147 0.000 1.205 197 L HN 0.603 nan 8.230 nan 0.000 0.422 198 L N 6.513 127.821 121.223 0.141 0.000 2.506 198 L HA 0.588 4.929 4.340 0.002 0.000 0.257 198 L C -2.399 174.551 176.870 0.133 0.000 0.964 198 L CA -1.659 53.273 54.840 0.154 0.000 0.836 198 L CB 2.787 44.852 42.059 0.011 0.000 1.384 198 L HN 0.459 nan 8.230 nan 0.000 0.410 199 P HA 0.066 nan 4.420 nan 0.000 0.274 199 P C 0.537 177.688 177.300 -0.249 0.000 1.231 199 P CA -0.186 62.700 63.100 -0.358 0.000 0.790 199 P CB 1.057 32.441 31.700 -0.528 0.000 0.951 200 G N 2.035 110.627 108.800 -0.347 0.000 2.469 200 G HA2 -0.251 3.711 3.960 0.002 0.000 0.220 200 G HA3 -0.251 3.711 3.960 0.002 0.000 0.220 200 G C 1.618 176.280 174.900 -0.398 0.000 1.136 200 G CA 0.908 45.471 45.100 -0.896 0.000 0.759 200 G HN 0.656 nan 8.290 nan 0.000 0.562 201 G N -0.200 108.484 108.800 -0.193 0.000 2.679 201 G HA2 0.070 4.032 3.960 0.002 0.000 0.212 201 G HA3 0.070 4.032 3.960 0.002 0.000 0.212 201 G C 1.309 176.180 174.900 -0.048 0.000 1.137 201 G CA 0.533 45.590 45.100 -0.073 0.000 0.787 201 G HN 0.544 nan 8.290 nan 0.000 0.534 202 E N -0.477 119.673 120.200 -0.083 0.000 2.498 202 E HA 0.143 4.495 4.350 0.002 0.000 0.203 202 E C 1.964 178.531 176.600 -0.055 0.000 1.013 202 E CA -0.306 56.065 56.400 -0.049 0.000 0.927 202 E CB 0.791 30.456 29.700 -0.058 0.000 1.012 202 E HN 0.254 nan 8.360 nan 0.000 0.482 203 V N 0.659 120.514 119.914 -0.097 0.000 2.358 203 V HA -0.264 3.857 4.120 0.002 0.000 0.246 203 V C 1.941 177.937 176.094 -0.164 0.000 1.047 203 V CA 1.681 63.853 62.300 -0.214 0.000 1.035 203 V CB -0.488 31.049 31.823 -0.475 0.000 0.658 203 V HN 0.371 nan 8.190 nan 0.000 0.452 204 Y N 2.298 122.549 120.300 -0.081 0.000 2.097 204 Y HA -0.162 4.389 4.550 0.002 0.000 0.282 204 Y C 0.262 176.128 175.900 -0.057 0.000 1.152 204 Y CA 2.479 60.570 58.100 -0.015 0.000 1.136 204 Y CB -1.242 37.278 38.460 0.098 0.000 0.975 204 Y HN 0.292 nan 8.280 nan 0.000 0.498 205 P HA -0.170 nan 4.420 nan 0.000 0.217 205 P C 1.217 178.503 177.300 -0.024 0.000 1.150 205 P CA 2.179 65.337 63.100 0.097 0.000 0.832 205 P CB -0.262 31.491 31.700 0.089 0.000 0.787 206 A N 0.189 122.977 122.820 -0.054 0.000 1.902 206 A HA -0.139 4.183 4.320 0.002 0.000 0.217 206 A C 2.441 179.954 177.584 -0.118 0.000 1.181 206 A CA 1.372 53.360 52.037 -0.082 0.000 0.623 206 A CB -1.593 17.350 19.000 -0.094 0.000 0.818 206 A HN 0.130 nan 8.150 nan 0.000 0.443 207 L N -1.099 120.017 121.223 -0.179 0.000 2.027 207 L HA -0.166 4.175 4.340 0.002 0.000 0.206 207 L C 2.670 179.425 176.870 -0.191 0.000 1.074 207 L CA 1.733 56.448 54.840 -0.207 0.000 0.745 207 L CB -0.431 41.451 42.059 -0.296 0.000 0.898 207 L HN 0.587 nan 8.230 nan 0.000 0.433 208 E N 0.548 120.611 120.200 -0.228 0.000 2.077 208 E HA -0.228 4.124 4.350 0.002 0.000 0.193 208 E C 2.084 178.627 176.600 -0.094 0.000 0.989 208 E CA 1.173 57.465 56.400 -0.180 0.000 0.800 208 E CB 0.142 29.744 29.700 -0.164 0.000 0.746 208 E HN 0.380 nan 8.360 nan 0.000 0.452 209 R N -1.114 119.343 120.500 -0.072 0.000 2.310 209 R HA 0.112 4.453 4.340 0.002 0.000 0.202 209 R C 1.236 177.505 176.300 -0.050 0.000 0.933 209 R CA 0.490 56.561 56.100 -0.047 0.000 1.054 209 R CB 0.461 30.742 30.300 -0.032 0.000 0.985 209 R HN 0.327 nan 8.270 nan 0.000 0.489 210 G N 0.397 109.157 108.800 -0.066 0.000 2.148 210 G HA2 -0.280 3.681 3.960 0.002 0.000 0.254 210 G HA3 -0.280 3.681 3.960 0.002 0.000 0.254 210 G C 0.838 175.705 174.900 -0.055 0.000 0.981 210 G CA 0.349 45.413 45.100 -0.060 0.000 0.670 210 G HN 0.203 nan 8.290 nan 0.000 0.528 211 V N 0.558 120.437 119.914 -0.057 0.000 2.407 211 V HA 0.071 4.192 4.120 0.002 0.000 0.248 211 V C 1.632 177.691 176.094 -0.059 0.000 1.055 211 V CA 2.241 64.511 62.300 -0.050 0.000 1.049 211 V CB -0.483 31.312 31.823 -0.047 0.000 0.662 211 V HN 0.815 nan 8.190 nan 0.000 0.455 212 I N -4.252 116.272 120.570 -0.078 0.000 2.934 212 I HA 0.539 4.710 4.170 0.002 0.000 0.306 212 I C 0.072 176.134 176.117 -0.092 0.000 1.110 212 I CA -0.733 60.515 61.300 -0.086 0.000 1.019 212 I CB 2.022 39.958 38.000 -0.106 0.000 1.227 212 I HN -0.218 nan 8.210 nan 0.000 0.434 213 D N 2.409 122.757 120.400 -0.087 0.000 2.338 213 D HA 0.351 4.992 4.640 0.002 0.000 0.208 213 D C 0.515 176.764 176.300 -0.085 0.000 0.997 213 D CA 0.687 54.640 54.000 -0.080 0.000 0.880 213 D CB 1.215 41.969 40.800 -0.075 0.000 0.980 213 D HN 0.697 nan 8.370 nan 0.000 0.509 214 A N -0.010 122.747 122.820 -0.105 0.000 2.602 214 A HA 0.767 5.089 4.320 0.002 0.000 0.290 214 A C -1.688 175.816 177.584 -0.134 0.000 1.114 214 A CA -0.308 51.668 52.037 -0.102 0.000 0.683 214 A CB 1.864 20.800 19.000 -0.108 0.000 1.281 214 A HN 0.044 nan 8.150 nan 0.000 0.416 215 A N 0.547 123.301 122.820 -0.110 0.000 2.488 215 A HA 0.648 4.970 4.320 0.002 0.000 0.295 215 A C -1.753 175.830 177.584 -0.002 0.000 1.045 215 A CA -0.199 51.766 52.037 -0.119 0.000 0.703 215 A CB 1.442 20.291 19.000 -0.252 0.000 1.271 215 A HN 1.012 nan 8.150 nan 0.000 0.400 216 D N 2.010 122.403 120.400 -0.012 0.000 2.443 216 D HA 0.513 5.155 4.640 0.002 0.000 0.221 216 D C -0.267 176.196 176.300 0.273 0.000 1.097 216 D CA -0.103 53.959 54.000 0.104 0.000 0.865 216 D CB 0.216 40.981 40.800 -0.058 0.000 1.034 216 D HN 0.239 nan 8.370 nan 0.000 0.511 217 F N 4.107 124.173 119.950 0.192 0.000 2.243 217 F HA 0.430 4.959 4.527 0.002 0.000 0.205 217 F C 0.451 176.344 175.800 0.155 0.000 1.141 217 F CA 0.559 58.676 58.000 0.195 0.000 1.193 217 F CB -0.497 38.738 39.000 0.392 0.000 1.576 217 F HN 0.208 nan 8.300 nan 0.000 0.484 218 V N -0.721 119.104 119.914 -0.148 0.000 5.546 218 V HA 0.850 4.971 4.120 0.002 0.000 0.279 218 V C 0.573 176.718 176.094 0.085 0.000 1.521 218 V CA -0.231 61.971 62.300 -0.164 0.000 0.732 218 V CB 0.051 31.753 31.823 -0.201 0.000 1.397 218 V HN 0.589 nan 8.190 nan 0.000 0.420 219 G N -0.212 108.637 108.800 0.081 0.000 2.588 219 G HA2 0.478 4.439 3.960 0.002 0.000 0.281 219 G HA3 0.478 4.439 3.960 0.002 0.000 0.281 219 G C -1.334 173.604 174.900 0.063 0.000 1.236 219 G CA -0.427 44.698 45.100 0.041 0.000 0.969 219 G HN 0.668 nan 8.290 nan 0.000 0.504 220 P HA -0.194 nan 4.420 nan 0.000 0.215 220 P C 1.941 179.242 177.300 0.001 0.000 1.157 220 P CA 2.279 65.295 63.100 -0.141 0.000 0.874 220 P CB 0.027 31.179 31.700 -0.913 0.000 0.790 221 A N -0.037 122.701 122.820 -0.137 0.000 1.858 221 A HA -0.129 4.192 4.320 0.002 0.000 0.216 221 A C 2.571 180.126 177.584 -0.049 0.000 1.190 221 A CA 2.263 54.217 52.037 -0.138 0.000 0.617 221 A CB -1.666 17.226 19.000 -0.180 0.000 0.827 221 A HN 0.087 nan 8.150 nan 0.000 0.443 222 V N 0.808 120.704 119.914 -0.030 0.000 2.427 222 V HA -0.216 3.905 4.120 0.002 0.000 0.248 222 V C 2.229 178.330 176.094 0.011 0.000 1.051 222 V CA 2.044 64.338 62.300 -0.009 0.000 1.048 222 V CB -1.053 30.785 31.823 0.024 0.000 0.666 222 V HN 0.531 nan 8.190 nan 0.000 0.456 223 N N -0.512 118.226 118.700 0.064 0.000 2.166 223 N HA -0.198 4.543 4.740 0.002 0.000 0.186 223 N C 1.677 177.035 175.510 -0.253 0.000 1.019 223 N CA 1.538 54.485 53.050 -0.171 0.000 0.856 223 N CB -0.477 38.185 38.487 0.291 0.000 0.993 223 N HN 0.656 nan 8.380 nan 0.000 0.426 224 Y N 1.501 121.737 120.300 -0.107 0.000 2.200 224 Y HA -0.075 4.476 4.550 0.001 0.000 0.290 224 Y C 1.802 177.623 175.900 -0.132 0.000 1.137 224 Y CA 1.499 59.474 58.100 -0.207 0.000 1.163 224 Y CB -0.348 37.794 38.460 -0.531 0.000 0.988 224 Y HN 0.145 nan 8.280 nan 0.000 0.518 225 N N -0.009 118.704 118.700 0.022 0.000 2.104 225 N HA -0.218 4.524 4.740 0.002 0.000 0.190 225 N C 1.429 176.861 175.510 -0.130 0.000 1.024 225 N CA 1.544 54.578 53.050 -0.027 0.000 0.853 225 N CB -0.287 38.179 38.487 -0.034 0.000 1.008 225 N HN 0.333 nan 8.380 nan 0.000 0.424 226 L N -0.387 120.687 121.223 -0.249 0.000 2.554 226 L HA 0.137 4.479 4.340 0.002 0.000 0.226 226 L C 1.205 177.915 176.870 -0.267 0.000 1.137 226 L CA 0.105 54.756 54.840 -0.314 0.000 0.863 226 L CB -0.184 41.577 42.059 -0.497 0.000 0.985 226 L HN 0.289 nan 8.230 nan 0.000 0.451 227 G N -0.822 107.832 108.800 -0.243 0.000 2.147 227 G HA2 -0.303 3.659 3.960 0.002 0.000 0.244 227 G HA3 -0.303 3.659 3.960 0.002 0.000 0.244 227 G C 0.492 175.434 174.900 0.069 0.000 1.005 227 G CA 0.060 45.065 45.100 -0.159 0.000 0.713 227 G HN 0.186 nan 8.290 nan 0.000 0.515 228 F N 1.214 121.180 119.950 0.026 0.000 2.250 228 F HA -0.048 4.480 4.527 0.002 0.000 0.301 228 F C 2.630 178.398 175.800 -0.053 0.000 1.077 228 F CA 1.196 59.131 58.000 -0.109 0.000 1.348 228 F CB -0.851 37.900 39.000 -0.414 0.000 1.040 228 F HN 0.674 nan 8.300 nan 0.000 0.509 229 H N -0.208 118.966 119.070 0.172 0.000 2.521 229 H HA -0.062 4.495 4.556 0.002 0.000 0.286 229 H C 1.292 176.677 175.328 0.095 0.000 1.034 229 H CA 1.154 57.337 56.048 0.225 0.000 1.278 229 H CB -0.915 28.998 29.762 0.252 0.000 1.386 229 H HN 0.383 nan 8.280 nan 0.000 0.567 230 Q N 0.996 120.581 119.800 -0.358 0.000 2.331 230 Q HA 0.041 4.382 4.340 0.002 0.000 0.203 230 Q C 1.829 177.737 176.000 -0.153 0.000 0.944 230 Q CA 1.189 56.853 55.803 -0.230 0.000 0.892 230 Q CB 0.564 29.182 28.738 -0.200 0.000 0.983 230 Q HN 0.510 nan 8.270 nan 0.000 0.482 231 V N -4.587 115.205 119.914 -0.202 0.000 3.477 231 V HA 0.634 4.755 4.120 0.002 0.000 0.297 231 V C 0.095 176.111 176.094 -0.130 0.000 1.433 231 V CA -0.101 62.048 62.300 -0.251 0.000 1.052 231 V CB 0.559 32.055 31.823 -0.545 0.000 0.895 231 V HN 0.053 nan 8.190 nan 0.000 0.438 232 A N 0.268 123.072 122.820 -0.027 0.000 2.456 232 A HA 0.731 5.052 4.320 0.002 0.000 0.288 232 A C 0.096 177.725 177.584 0.076 0.000 1.042 232 A CA -0.464 51.602 52.037 0.047 0.000 0.738 232 A CB 1.588 20.653 19.000 0.108 0.000 1.266 232 A HN -0.051 nan 8.150 nan 0.000 0.407 233 K N 0.879 121.238 120.400 -0.069 0.000 2.404 233 K HA 0.185 4.507 4.320 0.002 0.000 0.194 233 K C -0.994 175.346 176.600 -0.433 0.000 1.023 233 K CA 0.713 56.852 56.287 -0.246 0.000 1.094 233 K CB -0.149 32.103 32.500 -0.413 0.000 0.841 233 K HN 0.679 nan 8.250 nan 0.000 0.523 234 Y N -0.256 120.097 120.300 0.088 0.000 2.446 234 Y HA 0.457 5.009 4.550 0.003 0.000 0.345 234 Y C 0.171 176.067 175.900 -0.006 0.000 0.984 234 Y CA -0.925 57.199 58.100 0.039 0.000 1.058 234 Y CB 1.645 40.105 38.460 0.001 0.000 1.220 234 Y HN -0.233 nan 8.280 nan 0.000 0.455 235 I N 4.669 125.294 120.570 0.093 0.000 2.404 235 I HA 0.370 4.542 4.170 0.002 0.000 0.293 235 I C -0.982 175.146 176.117 0.019 0.000 0.992 235 I CA -0.794 60.450 61.300 -0.094 0.000 1.149 235 I CB 1.271 39.160 38.000 -0.185 0.000 1.315 235 I HN 0.393 nan 8.210 nan 0.000 0.446 236 I N 7.000 127.578 120.570 0.013 0.000 2.362 236 I HA 0.498 4.670 4.170 0.002 0.000 0.289 236 I C -0.120 176.069 176.117 0.121 0.000 0.994 236 I CA -0.346 60.995 61.300 0.069 0.000 1.158 236 I CB 1.255 39.296 38.000 0.068 0.000 1.315 236 I HN 0.549 nan 8.210 nan 0.000 0.451 237 M N 3.184 122.856 119.600 0.119 0.000 2.691 237 M HA 0.601 5.082 4.480 0.002 0.000 0.293 237 M C 0.484 176.859 176.300 0.125 0.000 1.259 237 M CA -0.639 54.735 55.300 0.125 0.000 0.827 237 M CB 2.719 35.363 32.600 0.073 0.000 1.753 237 M HN 0.644 nan 8.290 nan 0.000 0.465 238 G N 0.670 109.534 108.800 0.107 0.000 2.563 238 G HA2 0.592 4.553 3.960 0.002 0.000 0.283 238 G HA3 0.592 4.553 3.960 0.002 0.000 0.283 238 G C -2.754 172.183 174.900 0.062 0.000 1.309 238 G CA -1.076 44.084 45.100 0.099 0.000 1.022 238 G HN 0.360 nan 8.290 nan 0.000 0.501 239 P HA 0.140 nan 4.420 nan 0.000 0.272 239 P C -1.932 175.374 177.300 0.010 0.000 1.240 239 P CA -1.110 62.009 63.100 0.031 0.000 0.791 239 P CB 1.280 33.002 31.700 0.036 0.000 0.978 240 P HA -0.169 nan 4.420 nan 0.000 0.219 240 P C 0.925 178.222 177.300 -0.005 0.000 1.146 240 P CA 1.623 64.713 63.100 -0.016 0.000 0.808 240 P CB 0.046 31.732 31.700 -0.023 0.000 0.779 241 E N -0.448 119.751 120.200 -0.001 0.000 2.152 241 E HA -0.017 4.334 4.350 0.002 0.000 0.192 241 E C 0.402 177.001 176.600 -0.003 0.000 0.983 241 E CA 1.075 57.473 56.400 -0.003 0.000 0.818 241 E CB -0.543 29.153 29.700 -0.007 0.000 0.758 241 E HN 0.197 nan 8.360 nan 0.000 0.467 242 T N 1.014 115.572 114.554 0.006 0.000 3.428 242 T HA 0.189 4.541 4.350 0.002 0.000 0.301 242 T C -2.363 172.348 174.700 0.018 0.000 1.323 242 T CA -1.110 60.996 62.100 0.009 0.000 1.647 242 T CB 1.280 70.155 68.868 0.012 0.000 0.871 242 T HN -0.117 nan 8.240 nan 0.000 0.627 243 P HA -0.039 nan 4.420 nan 0.000 0.216 243 P C 0.248 177.562 177.300 0.023 0.000 1.150 243 P CA 0.851 63.963 63.100 0.019 0.000 0.843 243 P CB 0.238 31.949 31.700 0.018 0.000 0.787 244 A N -1.369 121.447 122.820 -0.007 0.000 2.310 244 A HA 0.414 4.736 4.320 0.002 0.000 0.304 244 A C 0.799 178.335 177.584 -0.081 0.000 1.231 244 A CA -0.513 51.482 52.037 -0.070 0.000 0.799 244 A CB 0.098 19.013 19.000 -0.141 0.000 1.162 244 A HN -0.074 nan 8.150 nan 0.000 0.486 245 I N 1.939 122.481 120.570 -0.048 0.000 2.333 245 I HA -0.109 4.062 4.170 0.002 0.000 0.246 245 I C 2.396 178.442 176.117 -0.118 0.000 1.106 245 I CA 1.248 62.495 61.300 -0.088 0.000 1.411 245 I CB -0.224 37.654 38.000 -0.204 0.000 1.082 245 I HN 0.915 nan 8.210 nan 0.000 0.420 246 H N 0.763 119.715 119.070 -0.197 0.000 2.388 246 H HA 0.145 4.703 4.556 0.002 0.000 0.304 246 H C 0.498 175.772 175.328 -0.090 0.000 1.049 246 H CA 0.367 56.305 56.048 -0.183 0.000 1.371 246 H CB -0.029 29.637 29.762 -0.160 0.000 1.436 246 H HN 0.319 nan 8.280 nan 0.000 0.544 247 Q N 2.033 121.463 119.800 -0.616 0.000 3.064 247 Q HA 0.221 4.562 4.340 0.002 0.000 0.258 247 Q C -2.196 173.607 176.000 -0.329 0.000 0.972 247 Q CA -1.833 53.744 55.803 -0.376 0.000 0.761 247 Q CB 2.509 31.081 28.738 -0.276 0.000 1.281 247 Q HN 0.305 nan 8.270 nan 0.000 0.455 248 P HA -0.049 nan 4.420 nan 0.000 0.225 248 P C 0.309 177.542 177.300 -0.111 0.000 1.156 248 P CA 0.721 63.746 63.100 -0.126 0.000 0.787 248 P CB 0.611 32.286 31.700 -0.042 0.000 0.802 249 V N 1.268 121.057 119.914 -0.208 0.000 2.558 249 V HA 0.158 4.280 4.120 0.002 0.000 0.261 249 V C -0.530 175.343 176.094 -0.370 0.000 0.958 249 V CA -0.702 61.438 62.300 -0.268 0.000 0.852 249 V CB 0.840 32.432 31.823 -0.385 0.000 1.067 249 V HN -0.100 nan 8.190 nan 0.000 0.468 250 D N 3.967 124.236 120.400 -0.218 0.000 2.470 250 D HA 0.274 4.915 4.640 0.002 0.000 0.226 250 D C 0.166 176.481 176.300 0.024 0.000 1.196 250 D CA 0.083 54.003 54.000 -0.133 0.000 0.979 250 D CB 0.255 41.001 40.800 -0.089 0.000 1.059 250 D HN 0.433 nan 8.370 nan 0.000 0.515 251 L N 2.938 124.082 121.223 -0.131 0.000 2.426 251 L HA 0.260 4.601 4.340 0.002 0.000 0.271 251 L C 0.995 177.801 176.870 -0.107 0.000 1.169 251 L CA -0.222 54.559 54.840 -0.097 0.000 0.836 251 L CB 0.772 42.741 42.059 -0.150 0.000 1.112 251 L HN 0.224 nan 8.230 nan 0.000 0.465 252 M N 1.911 121.382 119.600 -0.216 0.000 2.799 252 M HA 0.481 4.962 4.480 0.002 0.000 0.274 252 M C -0.944 175.144 176.300 -0.353 0.000 1.137 252 M CA -0.489 54.546 55.300 -0.442 0.000 0.897 252 M CB 1.774 33.944 32.600 -0.717 0.000 1.567 252 M HN 0.729 nan 8.290 nan 0.000 0.536 253 D N -1.224 118.915 120.400 -0.435 0.000 2.738 253 D HA 0.448 5.089 4.640 0.002 0.000 0.308 253 D C -1.832 174.180 176.300 -0.481 0.000 1.311 253 D CA -0.596 53.162 54.000 -0.402 0.000 0.799 253 D CB 0.840 41.415 40.800 -0.375 0.000 1.332 253 D HN 0.341 nan 8.370 nan 0.000 0.441 254 F N -0.395 119.304 119.950 -0.419 0.000 2.518 254 F HA 0.630 5.158 4.527 0.002 0.000 0.323 254 F C -0.324 175.281 175.800 -0.326 0.000 1.129 254 F CA -0.246 57.625 58.000 -0.215 0.000 0.920 254 F CB 2.801 41.778 39.000 -0.039 0.000 1.160 254 F HN 0.245 nan 8.300 nan 0.000 0.440 255 T N 5.377 119.869 114.554 -0.104 0.000 2.841 255 T HA 0.594 4.945 4.350 0.002 0.000 0.285 255 T C -0.669 173.980 174.700 -0.086 0.000 0.991 255 T CA -0.516 61.462 62.100 -0.203 0.000 0.966 255 T CB 1.231 69.951 68.868 -0.247 0.000 0.962 255 T HN 0.138 nan 8.240 nan 0.000 0.438 256 I N 2.835 123.347 120.570 -0.097 0.000 2.648 256 I HA 0.379 4.551 4.170 0.002 0.000 0.304 256 I C 0.666 176.715 176.117 -0.113 0.000 1.009 256 I CA -1.140 60.068 61.300 -0.152 0.000 1.114 256 I CB 1.517 39.398 38.000 -0.199 0.000 1.293 256 I HN 0.637 nan 8.210 nan 0.000 0.449 257 N N 3.301 121.899 118.700 -0.171 0.000 2.412 257 N HA -0.078 4.664 4.740 0.002 0.000 0.258 257 N C 0.782 176.295 175.510 0.006 0.000 1.236 257 N CA -0.122 52.867 53.050 -0.101 0.000 0.882 257 N CB 1.002 39.415 38.487 -0.123 0.000 1.066 257 N HN 0.527 nan 8.380 nan 0.000 0.465 258 L N 5.049 126.308 121.223 0.059 0.000 2.083 258 L HA -0.132 4.210 4.340 0.002 0.000 0.209 258 L C 2.172 179.136 176.870 0.157 0.000 1.083 258 L CA 1.582 56.518 54.840 0.160 0.000 0.752 258 L CB -1.083 41.062 42.059 0.144 0.000 0.899 258 L HN 0.735 nan 8.230 nan 0.000 0.433 259 N N -0.497 118.254 118.700 0.084 0.000 2.142 259 N HA -0.209 4.533 4.740 0.002 0.000 0.186 259 N C 1.810 177.368 175.510 0.080 0.000 1.023 259 N CA 0.997 54.091 53.050 0.072 0.000 0.852 259 N CB 0.044 38.558 38.487 0.045 0.000 0.998 259 N HN 0.273 nan 8.380 nan 0.000 0.424 260 R N 0.301 120.838 120.500 0.062 0.000 2.092 260 R HA -0.113 4.228 4.340 0.002 0.000 0.231 260 R C 1.987 178.387 176.300 0.165 0.000 1.119 260 R CA 0.540 56.694 56.100 0.089 0.000 0.970 260 R CB -1.271 28.983 30.300 -0.077 0.000 0.864 260 R HN 0.556 nan 8.270 nan 0.000 0.440 261 W N 2.292 123.553 121.300 -0.066 0.000 2.354 261 W HA -0.166 4.495 4.660 0.002 0.000 0.315 261 W C 1.505 177.982 176.519 -0.070 0.000 1.206 261 W CA 1.173 58.479 57.345 -0.066 0.000 1.290 261 W CB -0.138 29.215 29.460 -0.179 0.000 1.152 261 W HN 0.049 nan 8.180 nan 0.000 0.489 262 R N 0.206 120.691 120.500 -0.023 0.000 2.193 262 R HA -0.099 4.242 4.340 0.002 0.000 0.229 262 R C 2.243 178.456 176.300 -0.144 0.000 1.110 262 R CA 1.540 57.571 56.100 -0.116 0.000 0.988 262 R CB -0.385 29.929 30.300 0.023 0.000 0.871 262 R HN 0.013 nan 8.270 nan 0.000 0.458 263 S N 0.530 116.182 115.700 -0.080 0.000 2.496 263 S HA 0.021 4.492 4.470 0.002 0.000 0.224 263 S C 0.467 174.961 174.600 -0.177 0.000 0.996 263 S CA -0.094 58.081 58.200 -0.042 0.000 0.927 263 S CB 0.076 63.326 63.200 0.084 0.000 0.774 263 S HN 0.089 nan 8.310 nan 0.000 0.524 264 L N 3.300 124.303 121.223 -0.367 0.000 2.367 264 L HA 0.348 4.689 4.340 0.002 0.000 0.275 264 L C -2.686 173.828 176.870 -0.593 0.000 1.129 264 L CA -2.161 52.259 54.840 -0.700 0.000 0.839 264 L CB 0.100 41.715 42.059 -0.739 0.000 1.133 264 L HN -0.138 nan 8.230 nan 0.000 0.453 265 P HA 0.007 nan 4.420 nan 0.000 0.266 265 P C 0.039 177.138 177.300 -0.334 0.000 1.195 265 P CA 0.030 62.937 63.100 -0.322 0.000 0.768 265 P CB 0.520 32.082 31.700 -0.231 0.000 0.838 266 K N 4.951 125.207 120.400 -0.239 0.000 2.089 266 K HA -0.184 4.137 4.320 0.002 0.000 0.210 266 K C -0.890 175.620 176.600 -0.150 0.000 1.048 266 K CA 2.176 58.346 56.287 -0.195 0.000 0.926 266 K CB -1.360 31.076 32.500 -0.106 0.000 0.714 266 K HN 0.398 nan 8.250 nan 0.000 0.448 267 P HA -0.165 nan 4.420 nan 0.000 0.215 267 P C 1.000 178.239 177.300 -0.101 0.000 1.153 267 P CA 1.237 64.286 63.100 -0.085 0.000 0.853 267 P CB 0.067 31.722 31.700 -0.074 0.000 0.788 268 L N -1.198 119.915 121.223 -0.184 0.000 2.156 268 L HA -0.141 4.201 4.340 0.002 0.000 0.208 268 L C 2.579 179.338 176.870 -0.184 0.000 1.095 268 L CA 1.275 55.989 54.840 -0.210 0.000 0.770 268 L CB -0.832 41.011 42.059 -0.360 0.000 0.914 268 L HN 0.023 nan 8.230 nan 0.000 0.439 269 Q N -0.166 119.449 119.800 -0.308 0.000 2.050 269 Q HA -0.211 4.130 4.340 0.002 0.000 0.202 269 Q C 2.126 178.226 176.000 0.167 0.000 0.980 269 Q CA 1.301 56.908 55.803 -0.326 0.000 0.840 269 Q CB -0.054 28.312 28.738 -0.620 0.000 0.898 269 Q HN 0.390 nan 8.270 nan 0.000 0.424 270 E N 0.620 120.876 120.200 0.094 0.000 2.110 270 E HA -0.171 4.181 4.350 0.002 0.000 0.193 270 E C 1.932 178.630 176.600 0.164 0.000 0.988 270 E CA 0.935 57.432 56.400 0.162 0.000 0.804 270 E CB -0.119 29.637 29.700 0.092 0.000 0.745 270 E HN 0.151 nan 8.360 nan 0.000 0.458 271 R N -0.220 120.345 120.500 0.110 0.000 2.081 271 R HA -0.086 4.255 4.340 0.002 0.000 0.235 271 R C 2.130 178.531 176.300 0.167 0.000 1.131 271 R CA 0.881 57.039 56.100 0.097 0.000 0.960 271 R CB -0.521 29.801 30.300 0.036 0.000 0.856 271 R HN 0.132 nan 8.270 nan 0.000 0.436 272 F N 0.351 120.359 119.950 0.098 0.000 2.186 272 F HA -0.067 4.461 4.527 0.002 0.000 0.299 272 F C 1.704 177.649 175.800 0.241 0.000 1.090 272 F CA 1.262 59.367 58.000 0.175 0.000 1.307 272 F CB -0.115 39.067 39.000 0.304 0.000 1.019 272 F HN -0.038 nan 8.300 nan 0.000 0.489 273 I N 0.010 120.794 120.570 0.357 0.000 2.179 273 I HA -0.337 3.834 4.170 0.002 0.000 0.242 273 I C 2.681 178.872 176.117 0.123 0.000 1.088 273 I CA 1.322 62.766 61.300 0.240 0.000 1.357 273 I CB -0.909 37.304 38.000 0.355 0.000 1.051 273 I HN 0.200 nan 8.210 nan 0.000 0.409 274 A N 0.647 123.547 122.820 0.134 0.000 1.902 274 A HA -0.185 4.137 4.320 0.002 0.000 0.217 274 A C 2.541 180.173 177.584 0.079 0.000 1.181 274 A CA 1.896 53.999 52.037 0.109 0.000 0.623 274 A CB -0.903 18.146 19.000 0.082 0.000 0.818 274 A HN 0.443 nan 8.150 nan 0.000 0.443 275 A N -0.621 122.213 122.820 0.023 0.000 1.908 275 A HA -0.035 4.287 4.320 0.002 0.000 0.218 275 A C 2.236 179.865 177.584 0.075 0.000 1.181 275 A CA 1.893 53.952 52.037 0.036 0.000 0.627 275 A CB -0.929 18.034 19.000 -0.062 0.000 0.818 275 A HN 0.407 nan 8.150 nan 0.000 0.445 276 V N -0.861 118.937 119.914 -0.192 0.000 2.358 276 V HA -0.270 3.851 4.120 0.002 0.000 0.246 276 V C 2.363 178.452 176.094 -0.010 0.000 1.047 276 V CA 2.264 64.380 62.300 -0.307 0.000 1.035 276 V CB -0.974 30.543 31.823 -0.511 0.000 0.658 276 V HN 0.809 nan 8.190 nan 0.000 0.452 277 H N -0.340 118.710 119.070 -0.034 0.000 2.387 277 H HA -0.194 4.363 4.556 0.002 0.000 0.299 277 H C 2.481 177.876 175.328 0.111 0.000 1.090 277 H CA 1.620 57.682 56.048 0.022 0.000 1.332 277 H CB 0.340 30.093 29.762 -0.016 0.000 1.386 277 H HN 0.543 nan 8.280 nan 0.000 0.516 278 E N -0.155 120.188 120.200 0.238 0.000 2.051 278 E HA -0.256 4.096 4.350 0.002 0.000 0.192 278 E C 1.930 178.689 176.600 0.265 0.000 0.991 278 E CA 1.188 57.717 56.400 0.216 0.000 0.799 278 E CB -0.260 29.538 29.700 0.164 0.000 0.748 278 E HN 0.563 nan 8.360 nan 0.000 0.449 279 Y N 1.226 121.588 120.300 0.103 0.000 2.224 279 Y HA -0.219 4.332 4.550 0.002 0.000 0.289 279 Y C 2.571 178.495 175.900 0.039 0.000 1.146 279 Y CA 1.753 59.880 58.100 0.044 0.000 1.182 279 Y CB -0.724 37.569 38.460 -0.279 0.000 0.983 279 Y HN 0.084 nan 8.280 nan 0.000 0.524 280 S N -0.487 115.143 115.700 -0.117 0.000 2.372 280 S HA -0.290 4.181 4.470 0.002 0.000 0.227 280 S C 1.707 176.093 174.600 -0.358 0.000 1.044 280 S CA 2.167 60.172 58.200 -0.326 0.000 1.050 280 S CB -0.720 62.291 63.200 -0.315 0.000 0.901 280 S HN 0.671 nan 8.310 nan 0.000 0.447 281 W N 0.526 121.858 121.300 0.053 0.000 2.640 281 W HA 0.313 4.975 4.660 0.002 0.000 0.268 281 W C 2.066 178.649 176.519 0.107 0.000 1.263 281 W CA -0.482 56.926 57.345 0.105 0.000 1.344 281 W CB -0.111 29.386 29.460 0.060 0.000 1.093 281 W HN 0.252 nan 8.180 nan 0.000 0.603 282 I N 0.010 120.711 120.570 0.217 0.000 2.315 282 I HA -0.289 3.882 4.170 0.002 0.000 0.248 282 I C 2.471 178.623 176.117 0.058 0.000 1.117 282 I CA 1.739 63.133 61.300 0.155 0.000 1.404 282 I CB -1.647 36.467 38.000 0.189 0.000 1.071 282 I HN 0.223 nan 8.210 nan 0.000 0.419 283 H N 0.145 119.056 119.070 -0.265 0.000 2.293 283 H HA -0.273 4.284 4.556 0.002 0.000 0.300 283 H C 2.380 177.661 175.328 -0.078 0.000 1.082 283 H CA 2.150 58.007 56.048 -0.320 0.000 1.308 283 H CB -0.386 28.911 29.762 -0.774 0.000 1.375 283 H HN 0.278 nan 8.280 nan 0.000 0.495 284 Y N 1.246 121.507 120.300 -0.065 0.000 2.128 284 Y HA -0.253 4.299 4.550 0.003 0.000 0.284 284 Y C 2.757 178.658 175.900 0.001 0.000 1.154 284 Y CA 2.240 60.319 58.100 -0.035 0.000 1.149 284 Y CB -0.728 37.711 38.460 -0.035 0.000 0.976 284 Y HN 0.304 nan 8.280 nan 0.000 0.505 285 A N 0.040 122.945 122.820 0.141 0.000 1.902 285 A HA -0.102 4.219 4.320 0.002 0.000 0.217 285 A C 2.482 180.022 177.584 -0.073 0.000 1.181 285 A CA 1.739 53.818 52.037 0.071 0.000 0.623 285 A CB -1.708 17.395 19.000 0.172 0.000 0.818 285 A HN 0.609 nan 8.150 nan 0.000 0.443 286 G N -0.100 108.647 108.800 -0.089 0.000 2.418 286 G HA2 -0.141 3.821 3.960 0.002 0.000 0.217 286 G HA3 -0.141 3.821 3.960 0.002 0.000 0.217 286 G C 1.430 176.214 174.900 -0.193 0.000 1.158 286 G CA 1.058 46.087 45.100 -0.117 0.000 0.771 286 G HN 0.369 nan 8.290 nan 0.000 0.545 287 I N 0.700 121.096 120.570 -0.291 0.000 2.179 287 I HA -0.117 4.054 4.170 0.002 0.000 0.242 287 I C 2.821 178.781 176.117 -0.261 0.000 1.088 287 I CA 1.049 62.175 61.300 -0.291 0.000 1.357 287 I CB -0.836 36.987 38.000 -0.295 0.000 1.051 287 I HN 0.205 nan 8.210 nan 0.000 0.409 288 Q N 0.620 120.221 119.800 -0.333 0.000 2.170 288 Q HA -0.208 4.133 4.340 0.002 0.000 0.203 288 Q C 2.129 178.054 176.000 -0.126 0.000 0.976 288 Q CA 1.265 56.916 55.803 -0.253 0.000 0.858 288 Q CB -0.418 28.132 28.738 -0.313 0.000 0.907 288 Q HN 0.524 nan 8.270 nan 0.000 0.433 289 K N 0.513 120.845 120.400 -0.114 0.000 2.002 289 K HA -0.082 4.239 4.320 0.002 0.000 0.209 289 K C 2.027 178.575 176.600 -0.087 0.000 1.048 289 K CA 1.251 57.496 56.287 -0.070 0.000 0.930 289 K CB -0.126 32.339 32.500 -0.058 0.000 0.714 289 K HN 0.106 nan 8.250 nan 0.000 0.438 290 A N 1.574 124.320 122.820 -0.122 0.000 1.940 290 A HA -0.205 4.116 4.320 0.002 0.000 0.219 290 A C 1.806 179.289 177.584 -0.168 0.000 1.176 290 A CA 1.868 53.818 52.037 -0.145 0.000 0.631 290 A CB -0.722 18.178 19.000 -0.165 0.000 0.814 290 A HN 0.424 nan 8.150 nan 0.000 0.446 291 N N 0.222 118.826 118.700 -0.160 0.000 2.120 291 N HA -0.103 4.638 4.740 0.002 0.000 0.188 291 N C 1.632 177.068 175.510 -0.124 0.000 1.024 291 N CA 1.413 54.347 53.050 -0.193 0.000 0.852 291 N CB -0.550 37.869 38.487 -0.114 0.000 1.003 291 N HN 0.528 nan 8.380 nan 0.000 0.424 292 L N 1.188 122.420 121.223 0.015 0.000 2.079 292 L HA -0.145 4.196 4.340 0.002 0.000 0.210 292 L C 1.914 178.821 176.870 0.063 0.000 1.081 292 L CA 1.228 56.145 54.840 0.128 0.000 0.752 292 L CB -0.334 41.772 42.059 0.078 0.000 0.896 292 L HN 0.210 nan 8.230 nan 0.000 0.433 293 E N -0.133 120.037 120.200 -0.049 0.000 2.285 293 E HA -0.102 4.249 4.350 0.002 0.000 0.194 293 E C 2.226 178.710 176.600 -0.192 0.000 0.997 293 E CA 0.782 57.123 56.400 -0.097 0.000 0.845 293 E CB -0.037 29.591 29.700 -0.121 0.000 0.782 293 E HN 0.490 nan 8.360 nan 0.000 0.491 294 A N 0.436 123.091 122.820 -0.275 0.000 1.970 294 A HA -0.106 4.215 4.320 0.002 0.000 0.216 294 A C 1.597 179.003 177.584 -0.296 0.000 1.170 294 A CA 0.467 52.224 52.037 -0.466 0.000 0.645 294 A CB -0.795 17.903 19.000 -0.503 0.000 0.816 294 A HN 0.324 nan 8.150 nan 0.000 0.447 295 W N 0.349 121.664 121.300 0.024 0.000 2.338 295 W HA -0.106 4.555 4.660 0.002 0.000 0.304 295 W C -0.614 175.940 176.519 0.057 0.000 1.212 295 W CA 1.390 58.807 57.345 0.122 0.000 1.264 295 W CB -1.378 28.124 29.460 0.070 0.000 1.142 295 W HN 0.314 nan 8.180 nan 0.000 0.512 296 P HA -0.183 nan 4.420 nan 0.000 0.216 296 P C 0.944 178.250 177.300 0.010 0.000 1.150 296 P CA 1.961 65.113 63.100 0.086 0.000 0.837 296 P CB -0.117 31.599 31.700 0.027 0.000 0.786 297 K N -1.572 118.734 120.400 -0.156 0.000 2.097 297 K HA -0.148 4.173 4.320 0.002 0.000 0.206 297 K C 2.143 178.648 176.600 -0.158 0.000 1.049 297 K CA 1.369 57.465 56.287 -0.319 0.000 0.933 297 K CB -0.593 31.345 32.500 -0.937 0.000 0.717 297 K HN 0.246 nan 8.250 nan 0.000 0.442 298 Y N 0.685 120.982 120.300 -0.006 0.000 2.242 298 Y HA -0.203 4.348 4.550 0.003 0.000 0.291 298 Y C 2.637 178.621 175.900 0.141 0.000 1.137 298 Y CA 0.917 59.095 58.100 0.131 0.000 1.181 298 Y CB 0.011 38.592 38.460 0.202 0.000 0.989 298 Y HN -0.026 nan 8.280 nan 0.000 0.527 299 R N 0.622 121.287 120.500 0.275 0.000 2.083 299 R HA -0.160 4.181 4.340 0.002 0.000 0.237 299 R C 1.894 178.275 176.300 0.135 0.000 1.137 299 R CA 1.718 57.929 56.100 0.185 0.000 0.951 299 R CB -0.492 29.893 30.300 0.142 0.000 0.851 299 R HN 0.194 nan 8.270 nan 0.000 0.434 300 Q N -0.385 119.479 119.800 0.107 0.000 2.297 300 Q HA 0.076 4.418 4.340 0.002 0.000 0.204 300 Q C 1.644 177.711 176.000 0.112 0.000 0.962 300 Q CA 1.343 57.197 55.803 0.086 0.000 0.879 300 Q CB -0.120 28.652 28.738 0.056 0.000 0.947 300 Q HN 0.458 nan 8.270 nan 0.000 0.462 301 A N -0.193 122.722 122.820 0.158 0.000 2.238 301 A HA 0.347 4.669 4.320 0.002 0.000 0.208 301 A C 1.423 179.109 177.584 0.170 0.000 1.177 301 A CA 0.841 53.000 52.037 0.202 0.000 0.804 301 A CB -0.208 18.977 19.000 0.309 0.000 0.823 301 A HN 0.379 nan 8.150 nan 0.000 0.482 302 G N -1.310 107.574 108.800 0.139 0.000 2.137 302 G HA2 -0.181 3.780 3.960 0.002 0.000 0.237 302 G HA3 -0.181 3.780 3.960 0.002 0.000 0.237 302 G C 0.090 175.036 174.900 0.077 0.000 1.002 302 G CA 0.171 45.326 45.100 0.091 0.000 0.702 302 G HN 0.740 nan 8.290 nan 0.000 0.515 303 V N 0.627 120.636 119.914 0.158 0.000 2.498 303 V HA 0.485 4.607 4.120 0.002 0.000 0.279 303 V C 0.650 176.810 176.094 0.110 0.000 1.048 303 V CA -0.329 62.054 62.300 0.139 0.000 0.967 303 V CB 1.818 33.838 31.823 0.329 0.000 0.988 303 V HN 0.438 nan 8.190 nan 0.000 0.473 304 E N 3.725 123.951 120.200 0.043 0.000 2.197 304 E HA 0.435 4.786 4.350 0.002 0.000 0.281 304 E C -1.329 175.353 176.600 0.137 0.000 0.995 304 E CA -0.576 55.887 56.400 0.106 0.000 0.808 304 E CB 1.818 31.617 29.700 0.164 0.000 1.093 304 E HN 0.470 nan 8.360 nan 0.000 0.394 305 V N 6.814 126.791 119.914 0.105 0.000 2.385 305 V HA 0.247 4.368 4.120 0.002 0.000 0.269 305 V C 0.252 176.383 176.094 0.062 0.000 1.043 305 V CA -0.300 62.044 62.300 0.072 0.000 0.906 305 V CB 0.660 32.488 31.823 0.009 0.000 0.995 305 V HN 0.635 nan 8.190 nan 0.000 0.467 306 I N 6.379 126.994 120.570 0.075 0.000 2.359 306 I HA 0.503 4.675 4.170 0.002 0.000 0.294 306 I C 0.129 176.272 176.117 0.044 0.000 0.987 306 I CA -0.634 60.700 61.300 0.057 0.000 1.225 306 I CB 1.169 39.196 38.000 0.045 0.000 1.366 306 I HN 0.395 nan 8.210 nan 0.000 0.466 307 R N 6.852 127.373 120.500 0.036 0.000 2.343 307 R HA 0.566 4.907 4.340 0.002 0.000 0.320 307 R C -0.575 175.766 176.300 0.069 0.000 0.956 307 R CA -0.837 55.289 56.100 0.043 0.000 0.836 307 R CB 1.492 31.801 30.300 0.015 0.000 1.151 307 R HN 0.564 nan 8.270 nan 0.000 0.450 308 L N 1.039 122.329 121.223 0.111 0.000 2.475 308 L HA 0.268 4.609 4.340 0.002 0.000 0.253 308 L C 1.260 178.200 176.870 0.116 0.000 1.198 308 L CA -0.226 54.704 54.840 0.151 0.000 0.814 308 L CB 0.559 42.772 42.059 0.256 0.000 1.134 308 L HN 0.665 nan 8.230 nan 0.000 0.478 309 S N -0.856 114.916 115.700 0.119 0.000 2.693 309 S HA 0.212 4.683 4.470 0.002 0.000 0.276 309 S C 0.532 175.180 174.600 0.080 0.000 1.192 309 S CA -0.662 57.587 58.200 0.081 0.000 0.994 309 S CB 0.984 64.223 63.200 0.065 0.000 1.012 309 S HN 0.630 nan 8.310 nan 0.000 0.550 310 N N 0.403 119.131 118.700 0.047 0.000 2.223 310 N HA -0.113 4.628 4.740 0.002 0.000 0.185 310 N C 1.742 177.269 175.510 0.027 0.000 1.016 310 N CA 1.062 54.132 53.050 0.033 0.000 0.863 310 N CB -0.126 38.368 38.487 0.012 0.000 0.983 310 N HN 0.826 nan 8.380 nan 0.000 0.429 311 E N 0.973 121.186 120.200 0.021 0.000 2.106 311 E HA -0.190 4.161 4.350 0.002 0.000 0.192 311 E C 0.842 177.436 176.600 -0.011 0.000 0.984 311 E CA 0.990 57.385 56.400 -0.008 0.000 0.806 311 E CB 0.185 29.878 29.700 -0.011 0.000 0.750 311 E HN 0.289 nan 8.360 nan 0.000 0.458 312 D N 0.089 120.531 120.400 0.070 0.000 2.144 312 D HA -0.138 4.503 4.640 0.002 0.000 0.199 312 D C 2.035 178.457 176.300 0.202 0.000 0.984 312 D CA 0.824 54.916 54.000 0.153 0.000 0.834 312 D CB -0.038 40.950 40.800 0.314 0.000 0.955 312 D HN 0.123 nan 8.370 nan 0.000 0.465 313 V N 1.219 121.239 119.914 0.177 0.000 2.343 313 V HA -0.214 3.908 4.120 0.002 0.000 0.247 313 V C 2.483 178.626 176.094 0.081 0.000 1.051 313 V CA 1.452 63.857 62.300 0.175 0.000 1.036 313 V CB -0.347 31.533 31.823 0.095 0.000 0.654 313 V HN 0.140 nan 8.190 nan 0.000 0.451 314 R N 0.036 120.531 120.500 -0.008 0.000 2.096 314 R HA -0.148 4.193 4.340 0.002 0.000 0.235 314 R C 2.382 178.579 176.300 -0.171 0.000 1.127 314 R CA 1.303 57.360 56.100 -0.072 0.000 0.968 314 R CB -0.293 29.959 30.300 -0.080 0.000 0.861 314 R HN 0.516 nan 8.270 nan 0.000 0.440 315 K N -0.274 119.937 120.400 -0.316 0.000 2.057 315 K HA -0.096 4.225 4.320 0.002 0.000 0.206 315 K C 1.827 178.059 176.600 -0.614 0.000 1.050 315 K CA 1.253 57.126 56.287 -0.690 0.000 0.935 315 K CB -0.128 31.553 32.500 -1.366 0.000 0.715 315 K HN 0.036 nan 8.250 nan 0.000 0.439 316 F N 1.326 121.112 119.950 -0.273 0.000 2.186 316 F HA -0.078 4.450 4.527 0.002 0.000 0.299 316 F C 2.538 178.263 175.800 -0.124 0.000 1.090 316 F CA 1.095 59.038 58.000 -0.095 0.000 1.307 316 F CB -0.229 38.748 39.000 -0.039 0.000 1.019 316 F HN -0.043 nan 8.300 nan 0.000 0.489 317 R N 0.479 121.012 120.500 0.055 0.000 2.091 317 R HA -0.155 4.186 4.340 0.002 0.000 0.238 317 R C 2.350 178.576 176.300 -0.123 0.000 1.136 317 R CA 1.456 57.537 56.100 -0.030 0.000 0.959 317 R CB -0.162 30.121 30.300 -0.030 0.000 0.856 317 R HN 0.180 nan 8.270 nan 0.000 0.437 318 R N 0.068 120.486 120.500 -0.137 0.000 2.127 318 R HA -0.119 4.222 4.340 0.002 0.000 0.238 318 R C 2.241 178.458 176.300 -0.138 0.000 1.134 318 R CA 1.261 57.271 56.100 -0.150 0.000 0.975 318 R CB -0.185 30.016 30.300 -0.165 0.000 0.865 318 R HN 0.319 nan 8.270 nan 0.000 0.447 319 L N -0.664 120.494 121.223 -0.108 0.000 2.202 319 L HA 0.049 4.390 4.340 0.002 0.000 0.205 319 L C 2.579 179.400 176.870 -0.081 0.000 1.083 319 L CA 0.591 55.395 54.840 -0.060 0.000 0.790 319 L CB -0.382 41.685 42.059 0.012 0.000 0.942 319 L HN 0.151 nan 8.230 nan 0.000 0.452 320 A N 0.687 123.437 122.820 -0.117 0.000 1.873 320 A HA -0.145 4.176 4.320 0.002 0.000 0.215 320 A C 2.204 179.400 177.584 -0.646 0.000 1.186 320 A CA 1.280 53.191 52.037 -0.210 0.000 0.616 320 A CB -0.585 18.375 19.000 -0.066 0.000 0.823 320 A HN 0.287 nan 8.150 nan 0.000 0.442 321 I N -0.013 120.061 120.570 -0.827 0.000 2.163 321 I HA -0.199 3.972 4.170 0.002 0.000 0.243 321 I C -0.592 175.356 176.117 -0.282 0.000 1.085 321 I CA 1.590 62.272 61.300 -1.030 0.000 1.347 321 I CB -1.279 36.333 38.000 -0.648 0.000 1.044 321 I HN 0.214 nan 8.210 nan 0.000 0.408 322 P HA -0.124 nan 4.420 nan 0.000 0.218 322 P C 1.848 179.217 177.300 0.114 0.000 1.149 322 P CA 1.469 64.577 63.100 0.014 0.000 0.817 322 P CB 0.018 31.695 31.700 -0.039 0.000 0.785 323 I N -2.409 118.198 120.570 0.060 0.000 2.439 323 I HA -0.181 3.990 4.170 0.002 0.000 0.251 323 I C 1.934 178.222 176.117 0.284 0.000 1.139 323 I CA 0.889 62.299 61.300 0.183 0.000 1.438 323 I CB -0.530 37.558 38.000 0.146 0.000 1.085 323 I HN 0.004 nan 8.210 nan 0.000 0.427 324 W N 0.780 122.086 121.300 0.010 0.000 2.335 324 W HA -0.174 4.487 4.660 0.002 0.000 0.311 324 W C 2.402 178.636 176.519 -0.475 0.000 1.213 324 W CA 0.869 58.031 57.345 -0.304 0.000 1.274 324 W CB -1.623 27.579 29.460 -0.430 0.000 1.148 324 W HN 0.094 nan 8.180 nan 0.000 0.498 325 F N 0.732 120.650 119.950 -0.053 0.000 2.171 325 F HA -0.176 4.352 4.527 0.002 0.000 0.300 325 F C 2.486 178.275 175.800 -0.018 0.000 1.090 325 F CA 2.103 60.050 58.000 -0.089 0.000 1.293 325 F CB -0.790 38.225 39.000 0.024 0.000 1.013 325 F HN -0.157 nan 8.300 nan 0.000 0.486 326 K N -0.468 120.055 120.400 0.204 0.000 2.032 326 K HA -0.233 4.089 4.320 0.002 0.000 0.209 326 K C 1.977 178.575 176.600 -0.004 0.000 1.048 326 K CA 2.027 58.364 56.287 0.083 0.000 0.927 326 K CB -0.483 32.064 32.500 0.078 0.000 0.712 326 K HN 0.249 nan 8.250 nan 0.000 0.441 327 W N 0.522 121.843 121.300 0.034 0.000 2.418 327 W HA 0.048 4.709 4.660 0.002 0.000 0.292 327 W C 2.390 178.999 176.519 0.149 0.000 1.213 327 W CA 1.176 58.577 57.345 0.093 0.000 1.283 327 W CB -0.353 29.130 29.460 0.038 0.000 1.119 327 W HN 0.235 nan 8.180 nan 0.000 0.542 328 A N 0.455 123.370 122.820 0.158 0.000 1.933 328 A HA -0.196 4.126 4.320 0.002 0.000 0.218 328 A C 1.798 179.332 177.584 -0.083 0.000 1.175 328 A CA 1.515 53.413 52.037 -0.233 0.000 0.628 328 A CB -0.570 18.077 19.000 -0.587 0.000 0.814 328 A HN 0.308 nan 8.150 nan 0.000 0.444 329 K N -0.712 119.676 120.400 -0.021 0.000 2.525 329 K HA 0.162 4.483 4.320 0.002 0.000 0.192 329 K C 1.531 178.112 176.600 -0.032 0.000 1.029 329 K CA 0.325 56.607 56.287 -0.008 0.000 1.029 329 K CB -0.163 32.350 32.500 0.022 0.000 0.814 329 K HN 0.527 nan 8.250 nan 0.000 0.503 330 M N 1.254 120.830 119.600 -0.040 0.000 2.117 330 M HA -0.167 4.314 4.480 0.002 0.000 0.262 330 M C 0.293 176.575 176.300 -0.030 0.000 1.065 330 M CA 1.506 56.767 55.300 -0.065 0.000 1.114 330 M CB -0.233 32.309 32.600 -0.096 0.000 1.361 330 M HN 0.237 nan 8.290 nan 0.000 0.408 331 D N -2.210 118.188 120.400 -0.002 0.000 2.759 331 D HA 0.138 4.780 4.640 0.002 0.000 0.321 331 D C 0.087 176.356 176.300 -0.052 0.000 1.267 331 D CA -0.750 53.242 54.000 -0.013 0.000 0.933 331 D CB 0.251 41.073 40.800 0.035 0.000 1.431 331 D HN 0.029 nan 8.370 nan 0.000 0.504 332 K N -0.803 119.510 120.400 -0.145 0.000 2.148 332 K HA -0.132 4.189 4.320 0.002 0.000 0.204 332 K C 1.162 177.615 176.600 -0.244 0.000 1.050 332 K CA 1.033 57.177 56.287 -0.238 0.000 0.942 332 K CB -0.524 31.757 32.500 -0.364 0.000 0.724 332 K HN 0.357 nan 8.250 nan 0.000 0.446 333 Y N 2.674 122.973 120.300 -0.003 0.000 2.220 333 Y HA -0.147 4.405 4.550 0.002 0.000 0.291 333 Y C 3.047 178.942 175.900 -0.008 0.000 1.129 333 Y CA 1.429 59.532 58.100 0.006 0.000 1.161 333 Y CB -0.527 37.944 38.460 0.018 0.000 0.997 333 Y HN 0.299 nan 8.280 nan 0.000 0.522 334 S N 0.245 116.029 115.700 0.140 0.000 2.399 334 S HA -0.182 4.289 4.470 0.002 0.000 0.231 334 S C 1.995 176.451 174.600 -0.239 0.000 1.022 334 S CA 0.972 59.160 58.200 -0.020 0.000 0.983 334 S CB -0.406 62.866 63.200 0.119 0.000 0.803 334 S HN 0.389 nan 8.310 nan 0.000 0.480 335 R N 1.253 121.686 120.500 -0.112 0.000 2.070 335 R HA -0.029 4.312 4.340 0.002 0.000 0.233 335 R C 2.610 178.858 176.300 -0.086 0.000 1.137 335 R CA 1.800 57.843 56.100 -0.096 0.000 0.945 335 R CB -0.369 29.898 30.300 -0.055 0.000 0.845 335 R HN 0.619 nan 8.270 nan 0.000 0.430 336 E N 0.372 120.542 120.200 -0.050 0.000 2.058 336 E HA -0.199 4.152 4.350 0.002 0.000 0.194 336 E C 2.053 178.666 176.600 0.021 0.000 0.997 336 E CA 1.293 57.687 56.400 -0.009 0.000 0.801 336 E CB -0.145 29.573 29.700 0.029 0.000 0.746 336 E HN 0.358 nan 8.360 nan 0.000 0.450 337 A N 1.035 123.878 122.820 0.038 0.000 1.858 337 A HA -0.197 4.124 4.320 0.002 0.000 0.216 337 A C 2.023 179.506 177.584 -0.168 0.000 1.190 337 A CA 1.270 53.376 52.037 0.115 0.000 0.617 337 A CB -0.759 18.317 19.000 0.128 0.000 0.827 337 A HN 0.330 nan 8.150 nan 0.000 0.443 338 F N 1.022 120.607 119.950 -0.609 0.000 2.146 338 F HA -0.016 4.512 4.527 0.002 0.000 0.298 338 F C 2.511 178.098 175.800 -0.354 0.000 1.096 338 F CA 0.914 58.508 58.000 -0.675 0.000 1.275 338 F CB -0.596 37.787 39.000 -1.029 0.000 1.008 338 F HN 0.247 nan 8.300 nan 0.000 0.480 339 A N 0.010 122.597 122.820 -0.388 0.000 1.908 339 A HA -0.225 4.096 4.320 0.002 0.000 0.218 339 A C 2.391 179.808 177.584 -0.279 0.000 1.181 339 A CA 2.479 54.306 52.037 -0.350 0.000 0.627 339 A CB -1.443 17.477 19.000 -0.132 0.000 0.818 339 A HN 0.521 nan 8.150 nan 0.000 0.445 340 S N -0.547 115.080 115.700 -0.121 0.000 2.402 340 S HA -0.210 4.261 4.470 0.002 0.000 0.229 340 S C 1.927 176.520 174.600 -0.011 0.000 1.021 340 S CA 1.317 59.534 58.200 0.028 0.000 0.974 340 S CB -0.482 62.859 63.200 0.235 0.000 0.800 340 S HN 0.688 nan 8.310 nan 0.000 0.484 341 Q N 0.335 119.971 119.800 -0.274 0.000 2.123 341 Q HA 0.090 4.432 4.340 0.002 0.000 0.199 341 Q C 2.192 177.948 176.000 -0.408 0.000 0.966 341 Q CA 1.136 56.648 55.803 -0.485 0.000 0.845 341 Q CB -0.357 27.934 28.738 -0.743 0.000 0.907 341 Q HN 0.473 nan 8.270 nan 0.000 0.439 342 L N 1.089 121.948 121.223 -0.608 0.000 2.046 342 L HA -0.182 4.160 4.340 0.002 0.000 0.208 342 L C 2.112 178.862 176.870 -0.200 0.000 1.077 342 L CA 1.901 56.438 54.840 -0.504 0.000 0.747 342 L CB -0.352 41.239 42.059 -0.780 0.000 0.896 342 L HN 0.092 nan 8.230 nan 0.000 0.432 343 E N -1.484 118.626 120.200 -0.150 0.000 2.106 343 E HA -0.278 4.073 4.350 0.002 0.000 0.192 343 E C 2.107 178.733 176.600 0.042 0.000 0.984 343 E CA 1.248 57.626 56.400 -0.036 0.000 0.806 343 E CB -0.516 29.167 29.700 -0.028 0.000 0.750 343 E HN 0.581 nan 8.360 nan 0.000 0.458 344 Y N 0.666 120.886 120.300 -0.133 0.000 2.145 344 Y HA -0.135 4.416 4.550 0.002 0.000 0.286 344 Y C 2.017 177.824 175.900 -0.154 0.000 1.145 344 Y CA 1.793 59.814 58.100 -0.132 0.000 1.148 344 Y CB -0.659 37.708 38.460 -0.156 0.000 0.981 344 Y HN 0.073 nan 8.280 nan 0.000 0.507 345 M N -0.094 119.387 119.600 -0.199 0.000 2.149 345 M HA -0.264 4.218 4.480 0.002 0.000 0.261 345 M C 2.084 178.367 176.300 -0.028 0.000 1.064 345 M CA 1.870 57.037 55.300 -0.222 0.000 1.102 345 M CB -0.343 32.193 32.600 -0.106 0.000 1.369 345 M HN 0.138 nan 8.290 nan 0.000 0.408 346 K N -0.110 120.299 120.400 0.015 0.000 2.097 346 K HA -0.079 4.243 4.320 0.002 0.000 0.205 346 K C 2.065 178.696 176.600 0.052 0.000 1.050 346 K CA 1.281 57.601 56.287 0.056 0.000 0.938 346 K CB -0.410 32.122 32.500 0.053 0.000 0.718 346 K HN 0.452 nan 8.250 nan 0.000 0.442 347 G N 1.781 110.611 108.800 0.050 0.000 2.443 347 G HA2 -0.164 3.797 3.960 0.002 0.000 0.219 347 G HA3 -0.164 3.797 3.960 0.002 0.000 0.219 347 G C 1.357 176.289 174.900 0.053 0.000 1.131 347 G CA 0.668 45.809 45.100 0.070 0.000 0.775 347 G HN 0.436 nan 8.290 nan 0.000 0.547 348 I N -3.392 117.175 120.570 -0.005 0.000 3.914 348 I HA 0.543 4.715 4.170 0.002 0.000 0.333 348 I C 1.247 177.439 176.117 0.125 0.000 1.449 348 I CA 0.104 61.402 61.300 -0.004 0.000 1.135 348 I CB 0.209 38.089 38.000 -0.201 0.000 1.073 348 I HN 0.108 nan 8.210 nan 0.000 0.401 349 G N 1.216 110.092 108.800 0.128 0.000 2.160 349 G HA2 -0.334 3.628 3.960 0.002 0.000 0.251 349 G HA3 -0.334 3.628 3.960 0.002 0.000 0.251 349 G C 0.197 175.230 174.900 0.221 0.000 1.008 349 G CA 0.482 45.673 45.100 0.151 0.000 0.724 349 G HN 0.494 nan 8.290 nan 0.000 0.514 350 Y N -0.495 119.795 120.300 -0.016 0.000 2.544 350 Y HA 0.388 4.940 4.550 0.002 0.000 0.286 350 Y C 1.615 177.571 175.900 0.093 0.000 1.141 350 Y CA 0.588 58.695 58.100 0.012 0.000 1.299 350 Y CB 0.558 38.987 38.460 -0.052 0.000 1.030 350 Y HN 0.772 nan 8.280 nan 0.000 0.543 351 V N -2.911 117.141 119.914 0.229 0.000 3.087 351 V HA 0.739 4.860 4.120 0.002 0.000 0.306 351 V C -0.411 175.771 176.094 0.147 0.000 1.187 351 V CA -0.740 61.691 62.300 0.218 0.000 0.999 351 V CB 1.567 33.586 31.823 0.327 0.000 1.049 351 V HN 0.015 nan 8.190 nan 0.000 0.431 352 T N -1.565 113.059 114.554 0.118 0.000 2.918 352 T HA 0.473 4.824 4.350 0.002 0.000 0.286 352 T C 0.353 175.103 174.700 0.083 0.000 1.026 352 T CA -0.282 61.867 62.100 0.082 0.000 1.031 352 T CB 1.775 70.674 68.868 0.051 0.000 1.046 352 T HN 0.705 nan 8.240 nan 0.000 0.479 353 D N 1.211 121.651 120.400 0.066 0.000 2.149 353 D HA -0.095 4.547 4.640 0.002 0.000 0.198 353 D C 2.360 178.682 176.300 0.037 0.000 0.990 353 D CA 1.840 55.874 54.000 0.058 0.000 0.839 353 D CB -0.416 40.410 40.800 0.043 0.000 0.948 353 D HN 0.923 nan 8.370 nan 0.000 0.460 354 E N 1.785 122.001 120.200 0.025 0.000 2.058 354 E HA -0.240 4.111 4.350 0.002 0.000 0.194 354 E C 1.851 178.450 176.600 -0.003 0.000 0.997 354 E CA 1.466 57.869 56.400 0.006 0.000 0.801 354 E CB -1.029 28.673 29.700 0.002 0.000 0.746 354 E HN 0.510 nan 8.360 nan 0.000 0.450 355 E N -0.275 119.931 120.200 0.010 0.000 2.265 355 E HA -0.010 4.342 4.350 0.002 0.000 0.196 355 E C 1.823 178.417 176.600 -0.010 0.000 0.996 355 E CA 0.828 57.225 56.400 -0.004 0.000 0.832 355 E CB -0.106 29.604 29.700 0.016 0.000 0.756 355 E HN 0.526 nan 8.360 nan 0.000 0.491 356 L N 0.858 122.092 121.223 0.018 0.000 2.653 356 L HA 0.104 4.446 4.340 0.002 0.000 0.231 356 L C 0.334 177.151 176.870 -0.089 0.000 1.153 356 L CA -0.253 54.580 54.840 -0.011 0.000 0.933 356 L CB -0.027 42.098 42.059 0.109 0.000 1.175 356 L HN -0.168 nan 8.230 nan 0.000 0.473 357 K N 1.700 122.058 120.400 -0.069 0.000 2.453 357 K HA 0.097 4.418 4.320 0.002 0.000 0.280 357 K C 1.196 177.729 176.600 -0.112 0.000 1.045 357 K CA 0.951 57.195 56.287 -0.072 0.000 1.059 357 K CB 0.462 32.930 32.500 -0.053 0.000 0.901 357 K HN 0.369 nan 8.250 nan 0.000 0.475 358 G N 2.385 111.121 108.800 -0.107 0.000 2.179 358 G HA2 -0.273 3.688 3.960 0.002 0.000 0.260 358 G HA3 -0.273 3.688 3.960 0.002 0.000 0.260 358 G C 0.035 174.822 174.900 -0.190 0.000 0.977 358 G CA -0.076 44.952 45.100 -0.119 0.000 0.641 358 G HN 0.472 nan 8.290 nan 0.000 0.533 359 L N 1.652 122.685 121.223 -0.316 0.000 2.295 359 L HA 0.724 5.065 4.340 0.002 0.000 0.285 359 L C 0.550 177.161 176.870 -0.431 0.000 1.035 359 L CA -0.066 54.398 54.840 -0.627 0.000 0.806 359 L CB 1.926 43.185 42.059 -1.333 0.000 1.214 359 L HN 0.464 nan 8.230 nan 0.000 0.426 360 S N 2.425 118.034 115.700 -0.152 0.000 2.625 360 S HA 0.720 5.192 4.470 0.002 0.000 0.271 360 S C -1.024 173.791 174.600 0.359 0.000 1.161 360 S CA -0.898 57.412 58.200 0.183 0.000 0.820 360 S CB 1.836 65.087 63.200 0.085 0.000 1.137 360 S HN 0.287 nan 8.310 nan 0.000 0.470 361 L N 0.000 121.417 121.223 0.324 0.000 2.949 361 L HA 0.000 4.341 4.340 0.002 0.000 0.249 361 L CA 0.000 54.983 54.840 0.239 0.000 0.813 361 L CB 0.000 42.174 42.059 0.192 0.000 0.961 361 L HN 0.000 nan 8.230 nan 0.000 0.502