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 1j2g_1_D DATA FIRST_RESID 7 DATA SEQUENCE RVMYYGKGDV FAYRTYLKPL TGVRTIPESP FSGRDHILFG VNVKISVGGT DATA SEQUENCE KLLTSFTKGD NSLVVATDSM KNFIQKHLAS YTGTTIEGFL EYVATSFLKK DATA SEQUENCE YSHIEKISLI GEEIPFETTF AVKNGNRAAS ELVFKKSRNE YATAYLNMVR DATA SEQUENCE NEDNTLNITE QQSGLAGLQL IKVSGNSFVG FIRDEYTTLP EDSNRPLFVY DATA SEQUENCE LNIKWKYKNT EDSFGTNPEN YVAAEQIRDI ATSVFHETET LSIQHLIYLI DATA SEQUENCE GRRILERFPQ LQEVYFESQN HTWDKIVEEI PESEGKVYTE PRPPYGFQCF DATA SEQUENCE TVTQED VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 7 R HA 0.000 nan 4.340 nan 0.000 0.208 7 R C 0.000 176.231 176.300 -0.116 0.000 0.893 7 R CA 0.000 56.048 56.100 -0.087 0.000 0.921 7 R CB 0.000 30.234 30.300 -0.109 0.000 0.687 8 V N 4.451 124.318 119.914 -0.079 0.000 2.446 8 V HA 0.263 4.384 4.120 0.002 0.000 0.276 8 V C 0.220 176.202 176.094 -0.187 0.000 1.030 8 V CA 0.469 62.744 62.300 -0.041 0.000 1.033 8 V CB 0.691 32.550 31.823 0.060 0.000 0.993 8 V HN 0.835 nan 8.190 nan 0.000 0.477 9 M N 7.279 126.654 119.600 -0.375 0.000 2.295 9 M HA 0.468 4.950 4.480 0.002 0.000 0.219 9 M C -2.193 173.796 176.300 -0.518 0.000 0.981 9 M CA -0.218 54.814 55.300 -0.448 0.000 1.019 9 M CB 1.126 33.444 32.600 -0.470 0.000 2.528 9 M HN 0.606 nan 8.290 nan 0.000 0.445 10 Y N 2.804 123.155 120.300 0.086 0.000 2.588 10 Y HA 0.785 5.337 4.550 0.002 0.000 0.343 10 Y C -0.960 175.149 175.900 0.348 0.000 1.065 10 Y CA -0.741 57.464 58.100 0.175 0.000 1.038 10 Y CB 2.046 40.546 38.460 0.065 0.000 1.297 10 Y HN 0.551 nan 8.280 nan 0.000 0.467 11 Y N -0.999 119.444 120.300 0.239 0.000 2.641 11 Y HA 0.890 5.442 4.550 0.002 0.000 0.333 11 Y C -0.650 175.276 175.900 0.044 0.000 1.174 11 Y CA -1.078 57.103 58.100 0.135 0.000 1.057 11 Y CB 1.435 39.963 38.460 0.113 0.000 1.322 11 Y HN 0.871 nan 8.280 nan 0.000 0.457 12 G N 1.901 110.525 108.800 -0.293 0.000 2.392 12 G HA2 0.462 4.423 3.960 0.002 0.000 0.260 12 G HA3 0.462 4.423 3.960 0.002 0.000 0.260 12 G C -2.200 172.580 174.900 -0.200 0.000 1.226 12 G CA -1.052 43.813 45.100 -0.393 0.000 0.913 12 G HN 0.624 nan 8.290 nan 0.000 0.483 13 K N -0.535 119.751 120.400 -0.189 0.000 2.443 13 K HA 0.685 5.006 4.320 0.002 0.000 0.252 13 K C 0.047 176.575 176.600 -0.119 0.000 0.933 13 K CA 0.186 56.402 56.287 -0.118 0.000 0.792 13 K CB 1.774 34.212 32.500 -0.102 0.000 1.185 13 K HN 1.011 nan 8.250 nan 0.000 0.425 14 G N 1.058 109.802 108.800 -0.094 0.000 2.537 14 G HA2 0.396 4.357 3.960 0.002 0.000 0.323 14 G HA3 0.396 4.357 3.960 0.002 0.000 0.323 14 G C -0.985 173.836 174.900 -0.133 0.000 1.207 14 G CA -0.577 44.453 45.100 -0.117 0.000 0.976 14 G HN 0.717 nan 8.290 nan 0.000 0.487 15 D N -1.185 119.079 120.400 -0.227 0.000 2.708 15 D HA -0.163 4.478 4.640 0.002 0.000 0.236 15 D C 0.660 176.766 176.300 -0.325 0.000 1.146 15 D CA 0.651 54.427 54.000 -0.374 0.000 0.662 15 D CB -1.173 39.568 40.800 -0.098 0.000 1.059 15 D HN 0.221 nan 8.370 nan 0.000 0.428 16 V N 1.466 121.210 119.914 -0.284 0.000 2.287 16 V HA 0.086 4.208 4.120 0.002 0.000 0.246 16 V C 0.836 176.792 176.094 -0.231 0.000 1.165 16 V CA -0.170 62.041 62.300 -0.149 0.000 1.088 16 V CB -0.734 31.043 31.823 -0.077 0.000 1.242 16 V HN 0.030 nan 8.190 nan 0.000 0.497 17 F N 3.094 122.989 119.950 -0.092 0.000 2.467 17 F HA 0.555 5.083 4.527 0.002 0.000 0.362 17 F C 0.694 176.335 175.800 -0.266 0.000 1.090 17 F CA 0.021 57.889 58.000 -0.220 0.000 1.202 17 F CB 0.910 39.824 39.000 -0.144 0.000 1.113 17 F HN 0.467 nan 8.300 nan 0.000 0.541 18 A N 4.339 126.988 122.820 -0.285 0.000 2.414 18 A HA 0.656 4.978 4.320 0.002 0.000 0.286 18 A C -1.888 175.480 177.584 -0.359 0.000 1.073 18 A CA -0.571 51.345 52.037 -0.201 0.000 0.727 18 A CB 0.255 19.223 19.000 -0.053 0.000 1.215 18 A HN 0.606 nan 8.150 nan 0.000 0.430 19 Y N 1.230 121.572 120.300 0.070 0.000 2.342 19 Y HA 0.646 5.198 4.550 0.002 0.000 0.338 19 Y C 0.516 176.428 175.900 0.021 0.000 0.965 19 Y CA -0.411 57.710 58.100 0.035 0.000 1.159 19 Y CB 1.541 40.005 38.460 0.006 0.000 1.157 19 Y HN 0.790 nan 8.280 nan 0.000 0.486 20 R N 1.676 122.278 120.500 0.170 0.000 2.514 20 R HA 0.598 4.939 4.340 0.002 0.000 0.301 20 R C -0.685 175.624 176.300 0.015 0.000 0.962 20 R CA -0.447 55.708 56.100 0.092 0.000 0.882 20 R CB 0.930 31.268 30.300 0.063 0.000 1.143 20 R HN 0.719 nan 8.270 nan 0.000 0.452 21 T N 1.128 115.655 114.554 -0.044 0.000 2.907 21 T HA 0.289 4.640 4.350 0.002 0.000 0.284 21 T C -0.455 174.178 174.700 -0.111 0.000 1.004 21 T CA -0.440 61.531 62.100 -0.215 0.000 1.063 21 T CB 0.387 69.114 68.868 -0.236 0.000 0.992 21 T HN 0.609 nan 8.240 nan 0.000 0.483 22 Y N -1.192 119.102 120.300 -0.010 0.000 3.027 22 Y HA -0.127 4.424 4.550 0.003 0.000 0.195 22 Y C 0.304 176.176 175.900 -0.047 0.000 1.381 22 Y CA -0.590 57.504 58.100 -0.011 0.000 1.015 22 Y CB -2.325 36.130 38.460 -0.008 0.000 1.329 22 Y HN 0.748 nan 8.280 nan 0.000 0.462 23 L N 1.018 122.232 121.223 -0.015 0.000 2.464 23 L HA 0.268 4.610 4.340 0.002 0.000 0.264 23 L C 0.847 177.701 176.870 -0.026 0.000 1.199 23 L CA -0.576 54.178 54.840 -0.143 0.000 0.818 23 L CB 0.565 42.331 42.059 -0.489 0.000 1.102 23 L HN 0.284 nan 8.230 nan 0.000 0.473 24 K N 4.270 124.618 120.400 -0.088 0.000 2.484 24 K HA 0.108 4.430 4.320 0.002 0.000 0.280 24 K C -2.285 174.369 176.600 0.091 0.000 1.013 24 K CA -1.072 55.195 56.287 -0.033 0.000 1.029 24 K CB 0.343 32.769 32.500 -0.122 0.000 0.902 24 K HN 0.395 nan 8.250 nan 0.000 0.481 25 P HA -0.075 nan 4.420 nan 0.000 0.268 25 P C -0.938 176.332 177.300 -0.049 0.000 1.205 25 P CA -0.328 62.773 63.100 0.002 0.000 0.771 25 P CB 0.441 32.129 31.700 -0.019 0.000 0.858 26 L N 4.666 125.782 121.223 -0.180 0.000 2.283 26 L HA 0.416 4.757 4.340 0.002 0.000 0.287 26 L C 0.067 176.876 176.870 -0.102 0.000 1.073 26 L CA 0.645 55.422 54.840 -0.106 0.000 0.822 26 L CB -0.418 41.593 42.059 -0.079 0.000 1.186 26 L HN 0.492 nan 8.230 nan 0.000 0.436 27 T N 0.673 115.191 114.554 -0.059 0.000 2.907 27 T HA 0.711 5.062 4.350 0.002 0.000 0.290 27 T C 0.554 175.244 174.700 -0.017 0.000 1.066 27 T CA -0.374 61.691 62.100 -0.059 0.000 1.012 27 T CB 1.543 70.381 68.868 -0.051 0.000 1.184 27 T HN 1.282 nan 8.240 nan 0.000 0.522 28 G N 0.055 108.845 108.800 -0.017 0.000 2.160 28 G HA2 -0.167 3.795 3.960 0.002 0.000 0.244 28 G HA3 -0.167 3.795 3.960 0.002 0.000 0.244 28 G C -0.044 174.895 174.900 0.064 0.000 1.022 28 G CA -0.070 45.041 45.100 0.017 0.000 0.741 28 G HN 1.107 nan 8.290 nan 0.000 0.508 29 V N 0.543 120.505 119.914 0.080 0.000 2.583 29 V HA 0.313 4.435 4.120 0.002 0.000 0.287 29 V C 1.428 177.625 176.094 0.171 0.000 1.051 29 V CA -0.483 61.932 62.300 0.192 0.000 1.010 29 V CB 1.434 33.476 31.823 0.365 0.000 0.988 29 V HN 0.525 nan 8.190 nan 0.000 0.478 30 R N 3.215 123.833 120.500 0.197 0.000 2.458 30 R HA 0.116 4.457 4.340 0.002 0.000 0.303 30 R C 0.468 176.878 176.300 0.183 0.000 1.013 30 R CA -0.039 56.157 56.100 0.161 0.000 1.026 30 R CB 0.330 30.727 30.300 0.162 0.000 0.948 30 R HN 0.963 nan 8.270 nan 0.000 0.417 31 T N 2.641 117.267 114.554 0.119 0.000 2.868 31 T HA 0.446 4.798 4.350 0.002 0.000 0.292 31 T C 0.600 175.333 174.700 0.055 0.000 1.028 31 T CA -0.791 61.377 62.100 0.114 0.000 1.059 31 T CB 0.767 69.678 68.868 0.071 0.000 0.991 31 T HN 0.593 nan 8.240 nan 0.000 0.531 32 I N -1.760 118.836 120.570 0.043 0.000 2.892 32 I HA 0.525 4.697 4.170 0.002 0.000 0.306 32 I C -2.399 173.706 176.117 -0.020 0.000 1.078 32 I CA -3.286 57.987 61.300 -0.045 0.000 1.032 32 I CB 1.874 39.789 38.000 -0.141 0.000 1.229 32 I HN 0.276 nan 8.210 nan 0.000 0.435 33 P HA -0.132 nan 4.420 nan 0.000 0.216 33 P C 0.878 178.169 177.300 -0.015 0.000 1.150 33 P CA 1.446 64.529 63.100 -0.027 0.000 0.843 33 P CB 0.164 31.839 31.700 -0.042 0.000 0.787 34 E N -1.282 118.906 120.200 -0.020 0.000 2.358 34 E HA 0.045 4.396 4.350 0.002 0.000 0.195 34 E C 0.601 177.213 176.600 0.020 0.000 1.010 34 E CA 0.454 56.850 56.400 -0.007 0.000 0.856 34 E CB -0.058 29.635 29.700 -0.011 0.000 0.795 34 E HN 0.045 nan 8.360 nan 0.000 0.504 35 S N -0.603 115.124 115.700 0.044 0.000 2.536 35 S HA 0.320 4.791 4.470 0.002 0.000 0.287 35 S C -2.278 172.388 174.600 0.109 0.000 1.101 35 S CA -1.708 56.545 58.200 0.088 0.000 0.950 35 S CB 1.098 64.373 63.200 0.124 0.000 1.056 35 S HN -0.174 nan 8.310 nan 0.000 0.481 36 P HA 0.106 nan 4.420 nan 0.000 0.241 36 P C 0.272 177.645 177.300 0.123 0.000 1.191 36 P CA -0.043 63.114 63.100 0.095 0.000 0.771 36 P CB -0.185 31.561 31.700 0.076 0.000 0.929 37 F N 2.561 122.540 119.950 0.047 0.000 2.602 37 F HA 0.042 4.570 4.527 0.002 0.000 0.385 37 F C 1.265 177.104 175.800 0.066 0.000 1.063 37 F CA 0.712 58.748 58.000 0.060 0.000 1.233 37 F CB 0.618 39.662 39.000 0.073 0.000 1.067 37 F HN -0.070 nan 8.300 nan 0.000 0.564 38 S N 2.770 118.093 115.700 -0.630 0.000 2.649 38 S HA 0.657 5.128 4.470 0.002 0.000 0.246 38 S C 0.439 174.662 174.600 -0.627 0.000 1.057 38 S CA 0.065 58.010 58.200 -0.425 0.000 1.051 38 S CB 0.306 63.387 63.200 -0.197 0.000 1.018 38 S HN 1.184 nan 8.310 nan 0.000 0.569 39 G N 0.768 108.850 108.800 -1.198 0.000 2.344 39 G HA2 0.476 4.437 3.960 0.002 0.000 0.282 39 G HA3 0.476 4.437 3.960 0.002 0.000 0.282 39 G C -2.093 172.480 174.900 -0.546 0.000 1.281 39 G CA -1.107 43.484 45.100 -0.849 0.000 0.877 39 G HN 0.252 nan 8.290 nan 0.000 0.494 40 R N -0.122 120.230 120.500 -0.246 0.000 2.561 40 R HA 0.415 4.756 4.340 0.002 0.000 0.297 40 R C -0.344 175.786 176.300 -0.282 0.000 0.969 40 R CA -0.837 55.139 56.100 -0.206 0.000 0.879 40 R CB 2.073 32.207 30.300 -0.276 0.000 1.178 40 R HN 0.421 nan 8.270 nan 0.000 0.445 41 D N 1.118 121.453 120.400 -0.109 0.000 2.178 41 D HA -0.118 4.523 4.640 0.002 0.000 0.201 41 D C -0.033 176.291 176.300 0.041 0.000 0.980 41 D CA 1.160 55.144 54.000 -0.026 0.000 0.842 41 D CB -0.079 40.752 40.800 0.050 0.000 0.948 41 D HN 0.705 nan 8.370 nan 0.000 0.472 42 H N -1.395 117.693 119.070 0.031 0.000 2.776 42 H HA -0.182 4.375 4.556 0.002 0.000 0.300 42 H C 1.282 176.548 175.328 -0.103 0.000 1.161 42 H CA -0.195 55.858 56.048 0.009 0.000 1.147 42 H CB -1.456 28.311 29.762 0.007 0.000 1.366 42 H HN 0.232 nan 8.280 nan 0.000 0.397 43 I N -0.358 120.168 120.570 -0.072 0.000 2.264 43 I HA -0.186 3.985 4.170 0.002 0.000 0.248 43 I C 0.917 176.702 176.117 -0.552 0.000 1.111 43 I CA 1.167 62.268 61.300 -0.331 0.000 1.382 43 I CB 0.126 38.034 38.000 -0.153 0.000 1.060 43 I HN 0.147 nan 8.210 nan 0.000 0.418 44 L N -0.495 120.431 121.223 -0.494 0.000 2.438 44 L HA 0.474 4.815 4.340 0.002 0.000 0.270 44 L C -1.480 175.314 176.870 -0.126 0.000 0.972 44 L CA -0.429 54.137 54.840 -0.456 0.000 0.831 44 L CB 1.768 43.313 42.059 -0.857 0.000 1.273 44 L HN -0.066 nan 8.230 nan 0.000 0.405 45 F N 4.403 124.251 119.950 -0.170 0.000 2.553 45 F HA 0.811 5.340 4.527 0.003 0.000 0.335 45 F C -0.039 175.785 175.800 0.041 0.000 1.148 45 F CA -0.320 57.642 58.000 -0.063 0.000 0.963 45 F CB 1.555 40.415 39.000 -0.232 0.000 1.217 45 F HN 0.594 nan 8.300 nan 0.000 0.441 46 G N 4.369 113.062 108.800 -0.179 0.000 2.416 46 G HA2 0.635 4.597 3.960 0.002 0.000 0.329 46 G HA3 0.635 4.597 3.960 0.002 0.000 0.329 46 G C -2.126 172.483 174.900 -0.484 0.000 1.173 46 G CA -0.941 44.104 45.100 -0.093 0.000 0.929 46 G HN 0.751 nan 8.290 nan 0.000 0.475 47 V N 1.356 120.996 119.914 -0.456 0.000 2.932 47 V HA 0.594 4.715 4.120 0.002 0.000 0.307 47 V C -1.152 174.756 176.094 -0.309 0.000 1.147 47 V CA -1.162 60.918 62.300 -0.366 0.000 0.951 47 V CB 2.186 33.812 31.823 -0.328 0.000 1.031 47 V HN 0.842 nan 8.190 nan 0.000 0.426 48 N N 4.582 123.103 118.700 -0.299 0.000 2.476 48 N HA 0.622 5.364 4.740 0.002 0.000 0.257 48 N C -1.421 173.906 175.510 -0.304 0.000 0.970 48 N CA -0.401 52.375 53.050 -0.457 0.000 0.938 48 N CB 1.674 39.789 38.487 -0.620 0.000 1.144 48 N HN 0.479 nan 8.380 nan 0.000 0.500 49 V N 3.293 123.054 119.914 -0.254 0.000 2.483 49 V HA 0.356 4.477 4.120 0.002 0.000 0.295 49 V C 0.016 176.009 176.094 -0.170 0.000 1.035 49 V CA -0.681 61.537 62.300 -0.137 0.000 0.896 49 V CB 1.584 33.390 31.823 -0.028 0.000 0.986 49 V HN 0.583 nan 8.190 nan 0.000 0.447 50 K N 4.923 125.238 120.400 -0.142 0.000 2.358 50 K HA 0.606 4.928 4.320 0.002 0.000 0.260 50 K C -1.367 175.141 176.600 -0.154 0.000 0.956 50 K CA -0.548 55.652 56.287 -0.145 0.000 0.834 50 K CB 1.778 34.201 32.500 -0.129 0.000 1.102 50 K HN 0.730 nan 8.250 nan 0.000 0.431 51 I N 2.392 122.845 120.570 -0.195 0.000 2.404 51 I HA 0.286 4.457 4.170 0.002 0.000 0.293 51 I C -1.176 174.776 176.117 -0.276 0.000 0.992 51 I CA -0.211 60.926 61.300 -0.271 0.000 1.149 51 I CB 1.801 39.580 38.000 -0.369 0.000 1.315 51 I HN 0.577 nan 8.210 nan 0.000 0.446 52 S N 6.806 122.345 115.700 -0.267 0.000 2.557 52 S HA 0.725 5.196 4.470 0.002 0.000 0.291 52 S C -1.078 173.417 174.600 -0.174 0.000 1.116 52 S CA -0.544 57.535 58.200 -0.201 0.000 0.992 52 S CB 1.429 64.538 63.200 -0.151 0.000 1.028 52 S HN 0.607 nan 8.310 nan 0.000 0.484 53 V N 1.996 121.833 119.914 -0.128 0.000 2.914 53 V HA 1.089 5.210 4.120 0.002 0.000 0.314 53 V C 0.124 176.318 176.094 0.167 0.000 1.084 53 V CA -0.236 62.039 62.300 -0.041 0.000 0.963 53 V CB 1.305 33.022 31.823 -0.176 0.000 1.025 53 V HN 1.024 nan 8.190 nan 0.000 0.432 54 G N 0.237 109.106 108.800 0.115 0.000 2.725 54 G HA2 0.975 4.937 3.960 0.002 0.000 0.288 54 G HA3 0.975 4.937 3.960 0.002 0.000 0.288 54 G C -0.306 174.572 174.900 -0.036 0.000 1.399 54 G CA -0.524 44.551 45.100 -0.040 0.000 0.859 54 G HN 2.069 nan 8.290 nan 0.000 0.479 55 G N -1.849 106.898 108.800 -0.089 0.000 2.352 55 G HA2 0.436 4.398 3.960 0.002 0.000 0.303 55 G HA3 0.436 4.398 3.960 0.002 0.000 0.303 55 G C 0.308 175.187 174.900 -0.035 0.000 1.593 55 G CA 0.697 45.766 45.100 -0.051 0.000 0.963 55 G HN 1.112 nan 8.290 nan 0.000 0.685 56 T N -0.367 114.167 114.554 -0.032 0.000 2.915 56 T HA -0.024 4.328 4.350 0.002 0.000 0.269 56 T C 2.046 176.749 174.700 0.005 0.000 1.071 56 T CA 2.080 64.162 62.100 -0.030 0.000 1.132 56 T CB -0.338 68.512 68.868 -0.029 0.000 0.878 56 T HN 0.439 nan 8.240 nan 0.000 0.479 57 K N 0.546 120.969 120.400 0.038 0.000 2.504 57 K HA 0.153 4.475 4.320 0.002 0.000 0.195 57 K C 1.712 178.360 176.600 0.080 0.000 1.036 57 K CA 0.433 56.758 56.287 0.064 0.000 0.984 57 K CB -0.051 32.510 32.500 0.102 0.000 0.788 57 K HN 0.414 nan 8.250 nan 0.000 0.488 58 L N 0.766 122.043 121.223 0.090 0.000 2.552 58 L HA -0.074 4.268 4.340 0.002 0.000 0.227 58 L C 2.027 178.983 176.870 0.143 0.000 1.146 58 L CA -0.093 54.807 54.840 0.101 0.000 0.858 58 L CB -0.333 41.807 42.059 0.135 0.000 0.969 58 L HN 0.115 nan 8.230 nan 0.000 0.451 59 L N 0.590 121.866 121.223 0.088 0.000 2.013 59 L HA -0.242 4.100 4.340 0.002 0.000 0.212 59 L C 2.682 179.629 176.870 0.128 0.000 1.073 59 L CA 2.619 57.509 54.840 0.084 0.000 0.753 59 L CB -0.740 41.323 42.059 0.008 0.000 0.890 59 L HN 0.435 nan 8.230 nan 0.000 0.432 60 T N -3.657 110.936 114.554 0.064 0.000 3.035 60 T HA -0.111 4.240 4.350 0.002 0.000 0.268 60 T C 2.020 176.724 174.700 0.007 0.000 1.109 60 T CA 0.993 63.112 62.100 0.032 0.000 1.119 60 T CB -0.874 67.995 68.868 0.003 0.000 0.900 60 T HN 0.564 nan 8.240 nan 0.000 0.503 61 S N 1.127 116.817 115.700 -0.017 0.000 2.382 61 S HA -0.064 4.407 4.470 0.002 0.000 0.228 61 S C 1.634 176.091 174.600 -0.238 0.000 1.027 61 S CA 0.621 58.719 58.200 -0.169 0.000 0.991 61 S CB -0.924 62.092 63.200 -0.307 0.000 0.823 61 S HN 0.486 nan 8.310 nan 0.000 0.469 62 F N 2.680 122.568 119.950 -0.102 0.000 2.147 62 F HA 0.085 4.613 4.527 0.002 0.000 0.291 62 F C 3.203 178.969 175.800 -0.056 0.000 1.093 62 F CA 1.373 59.326 58.000 -0.078 0.000 1.263 62 F CB -1.171 37.786 39.000 -0.071 0.000 1.036 62 F HN 0.378 nan 8.300 nan 0.000 0.481 63 T N -2.114 112.533 114.554 0.155 0.000 2.942 63 T HA -0.040 4.312 4.350 0.002 0.000 0.265 63 T C 1.515 176.233 174.700 0.031 0.000 1.062 63 T CA 1.029 63.174 62.100 0.073 0.000 1.139 63 T CB -0.190 68.706 68.868 0.046 0.000 0.883 63 T HN 0.214 nan 8.240 nan 0.000 0.468 64 K N 0.152 120.561 120.400 0.014 0.000 2.412 64 K HA 0.403 4.725 4.320 0.002 0.000 0.202 64 K C 1.212 177.797 176.600 -0.025 0.000 1.102 64 K CA 0.275 56.558 56.287 -0.007 0.000 1.027 64 K CB 0.897 33.392 32.500 -0.009 0.000 0.931 64 K HN 0.396 nan 8.250 nan 0.000 0.557 65 G N 3.231 112.004 108.800 -0.044 0.000 2.198 65 G HA2 -0.233 3.728 3.960 0.002 0.000 0.257 65 G HA3 -0.233 3.728 3.960 0.002 0.000 0.257 65 G C -0.621 174.234 174.900 -0.076 0.000 1.042 65 G CA 0.405 45.462 45.100 -0.073 0.000 0.791 65 G HN 0.353 nan 8.290 nan 0.000 0.502 66 D N -0.019 120.337 120.400 -0.073 0.000 2.313 66 D HA 0.361 5.002 4.640 0.002 0.000 0.239 66 D C 1.047 177.291 176.300 -0.094 0.000 1.142 66 D CA -0.790 53.169 54.000 -0.068 0.000 0.847 66 D CB 0.261 41.031 40.800 -0.049 0.000 1.082 66 D HN 0.057 nan 8.370 nan 0.000 0.480 67 N N 2.174 120.819 118.700 -0.092 0.000 2.268 67 N HA -0.010 4.731 4.740 0.002 0.000 0.204 67 N C 1.227 176.680 175.510 -0.094 0.000 1.124 67 N CA -0.043 52.943 53.050 -0.108 0.000 0.838 67 N CB 0.507 38.936 38.487 -0.097 0.000 0.994 67 N HN 0.256 nan 8.380 nan 0.000 0.489 68 S N 0.798 116.447 115.700 -0.084 0.000 2.372 68 S HA -0.053 4.419 4.470 0.002 0.000 0.227 68 S C 1.519 176.043 174.600 -0.125 0.000 1.044 68 S CA 0.943 59.091 58.200 -0.086 0.000 1.050 68 S CB -0.016 63.138 63.200 -0.076 0.000 0.901 68 S HN 0.366 nan 8.310 nan 0.000 0.447 69 L N 1.523 122.659 121.223 -0.145 0.000 2.741 69 L HA 0.249 4.590 4.340 0.002 0.000 0.237 69 L C -0.651 176.145 176.870 -0.124 0.000 1.178 69 L CA -0.221 54.476 54.840 -0.237 0.000 0.973 69 L CB 0.408 42.351 42.059 -0.194 0.000 1.255 69 L HN 0.039 nan 8.230 nan 0.000 0.498 70 V N 0.919 120.774 119.914 -0.098 0.000 2.364 70 V HA 0.159 4.281 4.120 0.002 0.000 0.272 70 V C 0.408 176.507 176.094 0.008 0.000 1.036 70 V CA -0.434 61.835 62.300 -0.051 0.000 0.880 70 V CB 1.869 33.604 31.823 -0.147 0.000 0.991 70 V HN -0.120 nan 8.190 nan 0.000 0.460 71 V N 5.715 125.688 119.914 0.097 0.000 2.470 71 V HA 0.374 4.496 4.120 0.002 0.000 0.276 71 V C 0.946 177.116 176.094 0.126 0.000 1.040 71 V CA -0.284 62.006 62.300 -0.017 0.000 1.008 71 V CB 1.148 32.831 31.823 -0.234 0.000 0.990 71 V HN 0.987 nan 8.190 nan 0.000 0.477 72 A N 4.226 127.090 122.820 0.073 0.000 2.498 72 A HA 0.293 4.615 4.320 0.002 0.000 0.239 72 A C 1.620 179.255 177.584 0.084 0.000 1.068 72 A CA 0.442 52.537 52.037 0.096 0.000 0.766 72 A CB 0.174 19.210 19.000 0.061 0.000 1.003 72 A HN 1.104 nan 8.150 nan 0.000 0.497 73 T N -0.858 113.749 114.554 0.088 0.000 2.867 73 T HA -0.173 4.179 4.350 0.002 0.000 0.268 73 T C 1.337 176.046 174.700 0.015 0.000 1.057 73 T CA 1.650 63.749 62.100 -0.001 0.000 1.136 73 T CB -0.313 68.555 68.868 0.002 0.000 0.874 73 T HN 0.729 nan 8.240 nan 0.000 0.466 74 D N 1.220 121.647 120.400 0.044 0.000 2.144 74 D HA -0.110 4.531 4.640 0.002 0.000 0.199 74 D C 2.041 178.391 176.300 0.083 0.000 0.984 74 D CA 1.307 55.340 54.000 0.056 0.000 0.834 74 D CB -0.118 40.715 40.800 0.054 0.000 0.955 74 D HN 0.451 nan 8.370 nan 0.000 0.465 75 S N -0.007 115.749 115.700 0.094 0.000 2.402 75 S HA -0.075 4.397 4.470 0.002 0.000 0.229 75 S C 2.085 176.808 174.600 0.205 0.000 1.021 75 S CA 0.635 58.924 58.200 0.147 0.000 0.974 75 S CB -0.087 63.197 63.200 0.139 0.000 0.800 75 S HN 0.360 nan 8.310 nan 0.000 0.484 76 M N 1.229 120.903 119.600 0.123 0.000 2.229 76 M HA -0.077 4.405 4.480 0.002 0.000 0.264 76 M C 2.330 178.708 176.300 0.130 0.000 1.063 76 M CA 1.170 56.526 55.300 0.095 0.000 1.114 76 M CB -0.338 32.194 32.600 -0.114 0.000 1.387 76 M HN 0.200 nan 8.290 nan 0.000 0.420 77 K N 0.653 121.111 120.400 0.096 0.000 2.057 77 K HA -0.171 4.151 4.320 0.002 0.000 0.207 77 K C 1.488 178.186 176.600 0.164 0.000 1.049 77 K CA 1.441 57.789 56.287 0.101 0.000 0.931 77 K CB -0.066 32.476 32.500 0.071 0.000 0.714 77 K HN 0.285 nan 8.250 nan 0.000 0.440 78 N N 0.610 119.422 118.700 0.186 0.000 2.120 78 N HA -0.161 4.581 4.740 0.002 0.000 0.188 78 N C 1.628 177.294 175.510 0.260 0.000 1.024 78 N CA 1.043 54.208 53.050 0.192 0.000 0.852 78 N CB -0.535 38.053 38.487 0.168 0.000 1.003 78 N HN 0.177 nan 8.380 nan 0.000 0.424 79 F N 1.686 121.746 119.950 0.183 0.000 2.095 79 F HA -0.067 4.461 4.527 0.002 0.000 0.298 79 F C 2.152 178.137 175.800 0.309 0.000 1.104 79 F CA 1.093 59.258 58.000 0.276 0.000 1.232 79 F CB -0.364 38.826 39.000 0.317 0.000 0.987 79 F HN -0.080 nan 8.300 nan 0.000 0.475 80 I N 0.087 120.955 120.570 0.496 0.000 2.179 80 I HA -0.349 3.822 4.170 0.002 0.000 0.242 80 I C 2.453 178.789 176.117 0.365 0.000 1.088 80 I CA 1.644 63.160 61.300 0.359 0.000 1.357 80 I CB -0.610 37.524 38.000 0.222 0.000 1.051 80 I HN 0.238 nan 8.210 nan 0.000 0.409 81 Q N 0.441 120.395 119.800 0.256 0.000 2.084 81 Q HA -0.240 4.101 4.340 0.002 0.000 0.202 81 Q C 2.234 178.338 176.000 0.173 0.000 0.978 81 Q CA 1.486 57.405 55.803 0.193 0.000 0.844 81 Q CB -0.135 28.688 28.738 0.142 0.000 0.898 81 Q HN 0.442 nan 8.270 nan 0.000 0.426 82 K N -0.399 120.082 120.400 0.135 0.000 2.148 82 K HA -0.142 4.179 4.320 0.002 0.000 0.204 82 K C 1.769 178.376 176.600 0.012 0.000 1.050 82 K CA 1.085 57.392 56.287 0.032 0.000 0.942 82 K CB -0.047 32.419 32.500 -0.056 0.000 0.724 82 K HN 0.298 nan 8.250 nan 0.000 0.446 83 H N 0.027 119.135 119.070 0.063 0.000 2.462 83 H HA -0.057 4.501 4.556 0.002 0.000 0.292 83 H C 1.688 177.310 175.328 0.490 0.000 1.049 83 H CA 0.715 56.879 56.048 0.193 0.000 1.334 83 H CB 0.184 29.942 29.762 -0.006 0.000 1.404 83 H HN -0.008 nan 8.280 nan 0.000 0.544 84 L N 0.380 121.916 121.223 0.521 0.000 2.083 84 L HA -0.062 4.280 4.340 0.002 0.000 0.209 84 L C 2.274 179.240 176.870 0.160 0.000 1.083 84 L CA 1.608 56.594 54.840 0.245 0.000 0.752 84 L CB -0.806 41.243 42.059 -0.017 0.000 0.899 84 L HN 0.243 nan 8.230 nan 0.000 0.433 85 A N -1.132 121.772 122.820 0.140 0.000 1.933 85 A HA -0.189 4.132 4.320 0.002 0.000 0.218 85 A C 2.407 180.036 177.584 0.076 0.000 1.175 85 A CA 1.899 53.984 52.037 0.080 0.000 0.628 85 A CB -0.874 18.157 19.000 0.052 0.000 0.814 85 A HN 0.625 nan 8.150 nan 0.000 0.444 86 S N -2.536 113.239 115.700 0.126 0.000 2.524 86 S HA 0.096 4.568 4.470 0.002 0.000 0.216 86 S C 0.540 175.189 174.600 0.082 0.000 0.987 86 S CA -0.329 57.931 58.200 0.100 0.000 0.909 86 S CB -0.489 62.765 63.200 0.089 0.000 0.781 86 S HN 0.403 nan 8.310 nan 0.000 0.521 87 Y N 4.166 124.458 120.300 -0.014 0.000 2.721 87 Y HA 0.244 4.796 4.550 0.003 0.000 0.329 87 Y C 1.498 177.240 175.900 -0.265 0.000 1.211 87 Y CA 0.368 58.314 58.100 -0.257 0.000 1.512 87 Y CB 0.720 39.176 38.460 -0.006 0.000 1.249 87 Y HN 0.321 nan 8.280 nan 0.000 0.549 88 T N 1.405 115.489 114.554 -0.783 0.000 3.023 88 T HA 0.362 4.713 4.350 0.002 0.000 0.253 88 T C 0.925 175.133 174.700 -0.819 0.000 1.038 88 T CA 0.167 61.895 62.100 -0.621 0.000 0.962 88 T CB -0.238 68.407 68.868 -0.372 0.000 1.018 88 T HN 0.696 nan 8.240 nan 0.000 0.521 89 G N 1.323 109.147 108.800 -1.627 0.000 2.535 89 G HA2 0.428 4.390 3.960 0.002 0.000 0.282 89 G HA3 0.428 4.390 3.960 0.002 0.000 0.282 89 G C 0.735 175.215 174.900 -0.701 0.000 1.350 89 G CA 0.269 44.717 45.100 -1.087 0.000 1.039 89 G HN 0.404 nan 8.290 nan 0.000 0.509 90 T N -4.055 110.389 114.554 -0.183 0.000 3.087 90 T HA 0.325 4.676 4.350 0.002 0.000 0.283 90 T C 0.607 175.397 174.700 0.150 0.000 0.956 90 T CA 0.742 62.837 62.100 -0.008 0.000 0.894 90 T CB -0.022 68.844 68.868 -0.004 0.000 1.160 90 T HN 0.940 nan 8.240 nan 0.000 0.532 91 T N -1.167 113.506 114.554 0.199 0.000 2.901 91 T HA 0.681 5.032 4.350 0.002 0.000 0.293 91 T C 1.044 175.956 174.700 0.353 0.000 1.084 91 T CA -0.953 61.295 62.100 0.247 0.000 1.008 91 T CB 1.340 70.252 68.868 0.072 0.000 1.170 91 T HN -0.018 nan 8.240 nan 0.000 0.509 92 I N 0.452 121.279 120.570 0.428 0.000 2.252 92 I HA -0.115 4.056 4.170 0.002 0.000 0.245 92 I C 2.492 178.795 176.117 0.309 0.000 1.102 92 I CA 1.347 62.894 61.300 0.412 0.000 1.385 92 I CB -0.360 37.830 38.000 0.318 0.000 1.064 92 I HN 0.730 nan 8.210 nan 0.000 0.414 93 E N 1.025 121.407 120.200 0.303 0.000 2.110 93 E HA -0.161 4.190 4.350 0.002 0.000 0.193 93 E C 2.262 179.031 176.600 0.283 0.000 0.988 93 E CA 1.412 57.980 56.400 0.279 0.000 0.804 93 E CB -0.463 29.437 29.700 0.333 0.000 0.745 93 E HN 0.540 nan 8.360 nan 0.000 0.458 94 G N -0.097 108.885 108.800 0.303 0.000 2.421 94 G HA2 -0.241 3.721 3.960 0.002 0.000 0.217 94 G HA3 -0.241 3.721 3.960 0.002 0.000 0.217 94 G C 1.367 176.272 174.900 0.008 0.000 1.143 94 G CA 0.362 45.585 45.100 0.206 0.000 0.784 94 G HN 0.261 nan 8.290 nan 0.000 0.541 95 F N 1.447 121.194 119.950 -0.338 0.000 2.146 95 F HA 0.078 4.607 4.527 0.002 0.000 0.298 95 F C 2.353 177.996 175.800 -0.262 0.000 1.096 95 F CA 0.939 58.488 58.000 -0.753 0.000 1.275 95 F CB -0.218 38.384 39.000 -0.663 0.000 1.008 95 F HN 0.026 nan 8.300 nan 0.000 0.480 96 L N 0.079 121.143 121.223 -0.265 0.000 2.046 96 L HA -0.194 4.148 4.340 0.002 0.000 0.208 96 L C 2.615 179.313 176.870 -0.287 0.000 1.077 96 L CA 1.777 56.431 54.840 -0.310 0.000 0.747 96 L CB -0.978 41.011 42.059 -0.116 0.000 0.896 96 L HN 0.209 nan 8.230 nan 0.000 0.432 97 E N 0.205 120.281 120.200 -0.207 0.000 2.077 97 E HA -0.283 4.068 4.350 0.002 0.000 0.193 97 E C 2.148 178.629 176.600 -0.199 0.000 0.989 97 E CA 1.586 57.844 56.400 -0.235 0.000 0.800 97 E CB -0.188 29.221 29.700 -0.485 0.000 0.746 97 E HN 0.497 nan 8.360 nan 0.000 0.452 98 Y N 0.858 120.961 120.300 -0.328 0.000 2.242 98 Y HA -0.151 4.400 4.550 0.002 0.000 0.291 98 Y C 2.188 177.927 175.900 -0.269 0.000 1.137 98 Y CA 1.291 59.259 58.100 -0.221 0.000 1.181 98 Y CB -0.333 38.067 38.460 -0.100 0.000 0.989 98 Y HN -0.144 nan 8.280 nan 0.000 0.527 99 V N 0.450 120.047 119.914 -0.528 0.000 2.307 99 V HA -0.259 3.862 4.120 0.002 0.000 0.245 99 V C 2.702 178.614 176.094 -0.303 0.000 1.045 99 V CA 1.728 63.680 62.300 -0.580 0.000 1.024 99 V CB -1.539 29.910 31.823 -0.623 0.000 0.651 99 V HN 0.533 nan 8.190 nan 0.000 0.449 100 A N -0.264 122.391 122.820 -0.275 0.000 1.865 100 A HA -0.252 4.070 4.320 0.002 0.000 0.217 100 A C 2.411 179.940 177.584 -0.090 0.000 1.191 100 A CA 2.717 54.644 52.037 -0.184 0.000 0.623 100 A CB -1.182 17.707 19.000 -0.185 0.000 0.826 100 A HN 0.479 nan 8.150 nan 0.000 0.444 101 T N -0.469 114.020 114.554 -0.109 0.000 2.652 101 T HA -0.170 4.182 4.350 0.002 0.000 0.267 101 T C 2.298 176.970 174.700 -0.047 0.000 1.039 101 T CA 1.964 64.023 62.100 -0.068 0.000 1.153 101 T CB -0.424 68.402 68.868 -0.069 0.000 0.863 101 T HN 0.566 nan 8.240 nan 0.000 0.428 102 S N 0.073 115.714 115.700 -0.097 0.000 2.383 102 S HA -0.096 4.376 4.470 0.002 0.000 0.229 102 S C 1.750 176.450 174.600 0.166 0.000 1.030 102 S CA 1.017 59.199 58.200 -0.030 0.000 1.002 102 S CB -0.536 62.528 63.200 -0.226 0.000 0.829 102 S HN 0.479 nan 8.310 nan 0.000 0.467 103 F N 1.624 121.561 119.950 -0.021 0.000 2.163 103 F HA 0.166 4.694 4.527 0.002 0.000 0.297 103 F C 1.844 177.578 175.800 -0.110 0.000 1.094 103 F CA 1.221 59.105 58.000 -0.192 0.000 1.290 103 F CB -0.173 38.530 39.000 -0.495 0.000 1.017 103 F HN 0.167 nan 8.300 nan 0.000 0.483 104 L N -0.080 121.194 121.223 0.085 0.000 2.141 104 L HA -0.206 4.136 4.340 0.002 0.000 0.209 104 L C 2.276 179.113 176.870 -0.054 0.000 1.094 104 L CA 1.302 56.153 54.840 0.017 0.000 0.763 104 L CB -0.628 41.443 42.059 0.021 0.000 0.908 104 L HN 0.088 nan 8.230 nan 0.000 0.437 105 K N 0.203 120.566 120.400 -0.061 0.000 2.057 105 K HA -0.201 4.121 4.320 0.002 0.000 0.206 105 K C 2.156 178.672 176.600 -0.139 0.000 1.050 105 K CA 1.172 57.415 56.287 -0.073 0.000 0.935 105 K CB 0.003 32.473 32.500 -0.049 0.000 0.715 105 K HN 0.007 nan 8.250 nan 0.000 0.439 106 K N 0.266 120.520 120.400 -0.244 0.000 2.031 106 K HA -0.087 4.234 4.320 0.002 0.000 0.205 106 K C -0.138 176.106 176.600 -0.594 0.000 1.049 106 K CA 1.231 57.237 56.287 -0.469 0.000 0.939 106 K CB 0.108 32.222 32.500 -0.643 0.000 0.717 106 K HN -0.014 nan 8.250 nan 0.000 0.438 107 Y N 1.043 121.184 120.300 -0.264 0.000 2.712 107 Y HA 0.221 4.773 4.550 0.003 0.000 0.328 107 Y C 0.791 176.587 175.900 -0.173 0.000 0.995 107 Y CA -0.662 57.310 58.100 -0.213 0.000 1.283 107 Y CB 1.192 39.375 38.460 -0.461 0.000 1.092 107 Y HN 0.145 nan 8.280 nan 0.000 0.519 108 S N -0.271 115.490 115.700 0.101 0.000 2.489 108 S HA -0.159 4.312 4.470 0.002 0.000 0.228 108 S C 1.498 176.135 174.600 0.062 0.000 0.995 108 S CA 0.996 59.225 58.200 0.049 0.000 0.934 108 S CB -0.520 62.709 63.200 0.048 0.000 0.771 108 S HN 0.786 nan 8.310 nan 0.000 0.522 109 H N 0.635 119.736 119.070 0.050 0.000 2.548 109 H HA 0.284 4.842 4.556 0.002 0.000 0.268 109 H C 0.311 175.671 175.328 0.054 0.000 0.975 109 H CA -0.252 55.822 56.048 0.043 0.000 1.195 109 H CB -0.407 29.378 29.762 0.038 0.000 1.397 109 H HN 0.328 nan 8.280 nan 0.000 0.572 110 I N 2.544 122.844 120.570 -0.450 0.000 2.352 110 I HA 0.054 4.225 4.170 0.002 0.000 0.290 110 I C 0.970 177.043 176.117 -0.074 0.000 1.036 110 I CA 0.018 61.175 61.300 -0.239 0.000 1.336 110 I CB 1.427 39.326 38.000 -0.168 0.000 1.407 110 I HN 0.211 nan 8.210 nan 0.000 0.497 111 E N 5.074 125.252 120.200 -0.037 0.000 2.250 111 E HA 0.012 4.363 4.350 0.002 0.000 0.192 111 E C -0.027 176.572 176.600 -0.002 0.000 0.986 111 E CA 0.651 57.041 56.400 -0.016 0.000 0.849 111 E CB 0.525 30.215 29.700 -0.017 0.000 0.797 111 E HN 0.574 nan 8.360 nan 0.000 0.482 112 K N 0.026 120.432 120.400 0.010 0.000 2.546 112 K HA 0.507 4.828 4.320 0.002 0.000 0.264 112 K C -1.420 175.192 176.600 0.020 0.000 0.937 112 K CA -0.764 55.538 56.287 0.026 0.000 0.833 112 K CB 1.967 34.508 32.500 0.068 0.000 1.378 112 K HN -0.036 nan 8.250 nan 0.000 0.432 113 I N 0.709 121.261 120.570 -0.029 0.000 2.607 113 I HA 0.346 4.518 4.170 0.002 0.000 0.290 113 I C -1.663 174.370 176.117 -0.139 0.000 1.129 113 I CA -0.291 60.941 61.300 -0.113 0.000 1.042 113 I CB 2.355 40.240 38.000 -0.193 0.000 1.242 113 I HN 0.836 nan 8.210 nan 0.000 0.421 114 S N 7.403 123.008 115.700 -0.158 0.000 2.500 114 S HA 0.790 5.261 4.470 0.002 0.000 0.301 114 S C -1.297 173.195 174.600 -0.180 0.000 1.092 114 S CA -0.531 57.566 58.200 -0.172 0.000 1.030 114 S CB 1.171 64.309 63.200 -0.102 0.000 1.031 114 S HN 0.567 nan 8.310 nan 0.000 0.483 115 L N 4.614 125.724 121.223 -0.188 0.000 2.408 115 L HA 0.666 5.007 4.340 0.002 0.000 0.268 115 L C -1.006 175.857 176.870 -0.011 0.000 0.986 115 L CA -0.618 54.136 54.840 -0.144 0.000 0.820 115 L CB 2.006 43.944 42.059 -0.202 0.000 1.303 115 L HN 0.612 nan 8.230 nan 0.000 0.411 116 I N 1.524 122.095 120.570 0.002 0.000 2.465 116 I HA 0.606 4.777 4.170 0.002 0.000 0.291 116 I C 0.128 176.241 176.117 -0.007 0.000 1.014 116 I CA -0.400 60.927 61.300 0.045 0.000 1.093 116 I CB 2.126 40.134 38.000 0.013 0.000 1.267 116 I HN 0.634 nan 8.210 nan 0.000 0.431 117 G N 4.570 113.383 108.800 0.021 0.000 2.557 117 G HA2 0.593 4.555 3.960 0.002 0.000 0.310 117 G HA3 0.593 4.555 3.960 0.002 0.000 0.310 117 G C -1.118 173.791 174.900 0.014 0.000 1.328 117 G CA -0.307 44.807 45.100 0.023 0.000 0.945 117 G HN 0.576 nan 8.290 nan 0.000 0.494 118 E N 1.477 121.654 120.200 -0.038 0.000 2.165 118 E HA 0.122 4.473 4.350 0.002 0.000 0.266 118 E C -0.391 176.160 176.600 -0.081 0.000 0.889 118 E CA -0.530 55.862 56.400 -0.012 0.000 0.756 118 E CB 2.302 31.950 29.700 -0.088 0.000 1.131 118 E HN 0.650 nan 8.360 nan 0.000 0.411 119 E N 3.819 124.021 120.200 0.003 0.000 2.452 119 E HA -0.008 4.344 4.350 0.002 0.000 0.261 119 E C -0.648 175.865 176.600 -0.144 0.000 0.987 119 E CA 0.113 56.465 56.400 -0.080 0.000 0.926 119 E CB 0.562 30.278 29.700 0.028 0.000 0.934 119 E HN 0.457 nan 8.360 nan 0.000 0.452 120 I N 7.963 128.423 120.570 -0.185 0.000 2.361 120 I HA 0.217 4.388 4.170 0.002 0.000 0.282 120 I C -2.041 173.870 176.117 -0.344 0.000 1.075 120 I CA -2.144 59.031 61.300 -0.209 0.000 1.205 120 I CB 0.994 38.985 38.000 -0.016 0.000 1.406 120 I HN 0.327 nan 8.210 nan 0.000 0.481 121 P HA 0.246 nan 4.420 nan 0.000 0.275 121 P C -1.022 175.964 177.300 -0.525 0.000 1.227 121 P CA 0.048 63.009 63.100 -0.233 0.000 0.781 121 P CB 0.631 32.293 31.700 -0.064 0.000 0.906 122 F N 0.346 120.315 119.950 0.033 0.000 2.540 122 F HA 0.391 4.920 4.527 0.002 0.000 0.317 122 F C 0.848 176.710 175.800 0.103 0.000 1.104 122 F CA -0.607 57.422 58.000 0.049 0.000 0.913 122 F CB 2.157 41.137 39.000 -0.034 0.000 1.170 122 F HN 0.212 nan 8.300 nan 0.000 0.450 123 E N 0.527 120.912 120.200 0.309 0.000 2.212 123 E HA 0.417 4.769 4.350 0.002 0.000 0.270 123 E C -0.540 176.249 176.600 0.315 0.000 0.956 123 E CA -0.896 55.650 56.400 0.244 0.000 0.825 123 E CB 1.771 31.555 29.700 0.140 0.000 1.167 123 E HN 0.647 nan 8.360 nan 0.000 0.400 124 T N -0.671 114.013 114.554 0.217 0.000 2.898 124 T HA 0.307 4.659 4.350 0.002 0.000 0.301 124 T C 0.362 175.022 174.700 -0.067 0.000 1.049 124 T CA -0.700 61.460 62.100 0.100 0.000 1.095 124 T CB 1.112 69.995 68.868 0.025 0.000 0.976 124 T HN 0.540 nan 8.240 nan 0.000 0.539 125 T N -0.874 113.569 114.554 -0.186 0.000 2.888 125 T HA 0.674 5.026 4.350 0.002 0.000 0.288 125 T C -0.850 173.679 174.700 -0.285 0.000 1.063 125 T CA -1.008 60.977 62.100 -0.192 0.000 1.010 125 T CB 0.950 69.764 68.868 -0.090 0.000 1.214 125 T HN 0.434 nan 8.240 nan 0.000 0.533 126 F N 1.078 121.009 119.950 -0.033 0.000 2.410 126 F HA 0.680 5.208 4.527 0.002 0.000 0.348 126 F C 0.723 176.497 175.800 -0.043 0.000 1.106 126 F CA -0.320 57.662 58.000 -0.030 0.000 1.163 126 F CB 1.199 40.192 39.000 -0.013 0.000 1.129 126 F HN 0.982 nan 8.300 nan 0.000 0.516 127 A N 2.723 125.642 122.820 0.166 0.000 2.455 127 A HA 0.657 4.978 4.320 0.002 0.000 0.300 127 A C -1.353 176.281 177.584 0.084 0.000 1.040 127 A CA -0.765 51.321 52.037 0.081 0.000 0.697 127 A CB 1.055 20.059 19.000 0.007 0.000 1.265 127 A HN 0.432 nan 8.150 nan 0.000 0.407 128 V N 3.294 123.239 119.914 0.053 0.000 2.425 128 V HA 0.187 4.309 4.120 0.002 0.000 0.276 128 V C 0.163 176.274 176.094 0.028 0.000 1.017 128 V CA 0.599 62.921 62.300 0.037 0.000 1.062 128 V CB -0.173 31.661 31.823 0.017 0.000 0.997 128 V HN 0.745 nan 8.190 nan 0.000 0.476 129 K N 4.245 124.664 120.400 0.031 0.000 2.443 129 K HA 0.360 4.682 4.320 0.002 0.000 0.252 129 K C 0.150 176.762 176.600 0.021 0.000 0.933 129 K CA -1.035 55.266 56.287 0.023 0.000 0.792 129 K CB 1.466 33.980 32.500 0.023 0.000 1.185 129 K HN 0.486 nan 8.250 nan 0.000 0.425 130 N N 1.498 120.206 118.700 0.014 0.000 2.714 130 N HA -0.267 4.475 4.740 0.002 0.000 0.252 130 N C 0.588 176.106 175.510 0.013 0.000 1.014 130 N CA 1.725 54.782 53.050 0.012 0.000 0.735 130 N CB -1.066 37.429 38.487 0.013 0.000 0.924 130 N HN 1.065 nan 8.380 nan 0.000 0.540 131 G N -1.625 107.181 108.800 0.011 0.000 2.336 131 G HA2 -0.312 3.650 3.960 0.002 0.000 0.233 131 G HA3 -0.312 3.650 3.960 0.002 0.000 0.233 131 G C -0.022 174.883 174.900 0.009 0.000 1.053 131 G CA 0.357 45.462 45.100 0.008 0.000 0.625 131 G HN 0.644 nan 8.290 nan 0.000 0.511 132 N N 0.324 119.034 118.700 0.016 0.000 2.240 132 N HA 0.431 5.172 4.740 0.002 0.000 0.302 132 N C 0.141 175.676 175.510 0.041 0.000 1.106 132 N CA -0.552 52.509 53.050 0.019 0.000 0.778 132 N CB 1.530 40.029 38.487 0.020 0.000 1.431 132 N HN 0.702 nan 8.380 nan 0.000 0.479 133 R N 0.517 121.041 120.500 0.041 0.000 2.537 133 R HA 0.404 4.745 4.340 0.002 0.000 0.281 133 R C -0.780 175.644 176.300 0.207 0.000 0.988 133 R CA 0.135 56.302 56.100 0.112 0.000 1.077 133 R CB 0.049 30.368 30.300 0.033 0.000 0.932 133 R HN 0.505 nan 8.270 nan 0.000 0.409 134 A N 2.891 125.846 122.820 0.224 0.000 2.593 134 A HA 0.645 4.966 4.320 0.002 0.000 0.290 134 A C -0.865 176.751 177.584 0.054 0.000 1.126 134 A CA -0.556 51.578 52.037 0.160 0.000 0.695 134 A CB 1.419 20.466 19.000 0.078 0.000 1.290 134 A HN 1.037 nan 8.150 nan 0.000 0.414 135 A N 0.919 123.701 122.820 -0.062 0.000 2.563 135 A HA 0.442 4.764 4.320 0.002 0.000 0.256 135 A C 0.826 178.348 177.584 -0.103 0.000 1.056 135 A CA 1.088 53.037 52.037 -0.147 0.000 0.775 135 A CB -0.656 18.283 19.000 -0.100 0.000 0.973 135 A HN 1.820 nan 8.150 nan 0.000 0.516 136 S N 1.259 116.859 115.700 -0.166 0.000 2.562 136 S HA 0.162 4.633 4.470 0.002 0.000 0.281 136 S C 1.240 175.691 174.600 -0.249 0.000 1.333 136 S CA 0.214 58.298 58.200 -0.194 0.000 1.052 136 S CB 0.372 63.417 63.200 -0.259 0.000 0.884 136 S HN 0.794 nan 8.310 nan 0.000 0.506 137 E N 4.819 124.940 120.200 -0.132 0.000 2.476 137 E HA 0.101 4.453 4.350 0.002 0.000 0.196 137 E C 0.749 177.356 176.600 0.011 0.000 1.029 137 E CA 0.299 56.701 56.400 0.003 0.000 0.896 137 E CB -0.129 29.631 29.700 0.100 0.000 1.012 137 E HN 0.701 nan 8.360 nan 0.000 0.475 138 L N -0.245 120.848 121.223 -0.216 0.000 2.586 138 L HA 0.266 4.608 4.340 0.002 0.000 0.204 138 L C 0.548 177.227 176.870 -0.319 0.000 1.053 138 L CA 0.009 54.784 54.840 -0.107 0.000 0.856 138 L CB 0.584 42.614 42.059 -0.048 0.000 1.192 138 L HN -0.160 nan 8.230 nan 0.000 0.484 139 V N 1.314 120.906 119.914 -0.537 0.000 2.383 139 V HA 0.315 4.437 4.120 0.002 0.000 0.275 139 V C -0.726 174.893 176.094 -0.792 0.000 1.036 139 V CA -0.200 61.836 62.300 -0.440 0.000 0.889 139 V CB 0.804 32.487 31.823 -0.233 0.000 0.985 139 V HN -0.037 nan 8.190 nan 0.000 0.459 140 F N 2.945 122.887 119.950 -0.013 0.000 2.561 140 F HA 0.574 5.102 4.527 0.002 0.000 0.321 140 F C 0.186 176.044 175.800 0.097 0.000 1.065 140 F CA -1.010 57.013 58.000 0.038 0.000 0.934 140 F CB 1.859 40.874 39.000 0.026 0.000 1.215 140 F HN 0.239 nan 8.300 nan 0.000 0.471 141 K N 2.345 122.932 120.400 0.312 0.000 2.240 141 K HA 0.244 4.566 4.320 0.002 0.000 0.271 141 K C -0.487 176.275 176.600 0.270 0.000 1.018 141 K CA -0.688 55.736 56.287 0.228 0.000 0.874 141 K CB 0.935 33.514 32.500 0.132 0.000 1.098 141 K HN 0.607 nan 8.250 nan 0.000 0.458 142 K N 2.416 122.950 120.400 0.224 0.000 2.416 142 K HA 0.007 4.328 4.320 0.002 0.000 0.283 142 K C -0.668 175.887 176.600 -0.076 0.000 1.037 142 K CA 0.143 56.423 56.287 -0.011 0.000 0.995 142 K CB 0.798 33.292 32.500 -0.011 0.000 0.938 142 K HN 0.471 nan 8.250 nan 0.000 0.475 143 S N 3.447 119.044 115.700 -0.171 0.000 2.462 143 S HA 0.315 4.786 4.470 0.002 0.000 0.294 143 S C 0.211 174.753 174.600 -0.097 0.000 1.144 143 S CA -0.755 57.394 58.200 -0.085 0.000 1.088 143 S CB 0.813 63.988 63.200 -0.042 0.000 1.009 143 S HN 0.670 nan 8.310 nan 0.000 0.484 144 R N 2.999 123.471 120.500 -0.047 0.000 2.466 144 R HA 0.301 4.643 4.340 0.002 0.000 0.279 144 R C 0.383 176.688 176.300 0.009 0.000 0.976 144 R CA -0.243 55.836 56.100 -0.035 0.000 1.081 144 R CB 0.048 30.330 30.300 -0.030 0.000 1.215 144 R HN 0.478 nan 8.270 nan 0.000 0.546 145 N N 1.357 120.072 118.700 0.025 0.000 2.592 145 N HA -0.016 4.726 4.740 0.002 0.000 0.290 145 N C 0.072 175.642 175.510 0.100 0.000 1.364 145 N CA -0.232 52.843 53.050 0.041 0.000 0.878 145 N CB -0.138 38.368 38.487 0.030 0.000 1.104 145 N HN 0.117 nan 8.380 nan 0.000 0.485 146 E N 0.632 120.864 120.200 0.053 0.000 2.398 146 E HA 0.035 4.386 4.350 0.002 0.000 0.263 146 E C -1.003 175.653 176.600 0.093 0.000 1.046 146 E CA 0.004 56.407 56.400 0.005 0.000 0.908 146 E CB 0.195 29.870 29.700 -0.042 0.000 0.963 146 E HN 0.513 nan 8.360 nan 0.000 0.431 147 Y N -1.199 119.082 120.300 -0.032 0.000 2.534 147 Y HA 0.704 5.255 4.550 0.003 0.000 0.345 147 Y C -0.710 175.179 175.900 -0.020 0.000 1.031 147 Y CA -1.232 56.846 58.100 -0.035 0.000 1.022 147 Y CB 0.788 39.211 38.460 -0.062 0.000 1.292 147 Y HN 0.644 nan 8.280 nan 0.000 0.459 148 A N 1.938 124.828 122.820 0.117 0.000 2.386 148 A HA 0.637 4.958 4.320 0.002 0.000 0.248 148 A C 0.296 177.936 177.584 0.093 0.000 1.082 148 A CA 0.493 52.574 52.037 0.073 0.000 0.789 148 A CB -0.100 18.975 19.000 0.126 0.000 1.025 148 A HN 1.209 nan 8.150 nan 0.000 0.490 149 T N -2.058 112.489 114.554 -0.011 0.000 2.883 149 T HA 0.840 5.191 4.350 0.002 0.000 0.296 149 T C -0.625 174.043 174.700 -0.053 0.000 1.117 149 T CA -0.103 61.992 62.100 -0.009 0.000 1.006 149 T CB 1.780 70.616 68.868 -0.053 0.000 1.191 149 T HN 2.197 nan 8.240 nan 0.000 0.508 150 A N 0.884 123.703 122.820 -0.002 0.000 2.574 150 A HA 0.748 5.070 4.320 0.002 0.000 0.297 150 A C -2.079 175.554 177.584 0.081 0.000 1.062 150 A CA -0.869 51.178 52.037 0.016 0.000 0.686 150 A CB 1.527 20.573 19.000 0.077 0.000 1.285 150 A HN 1.292 nan 8.150 nan 0.000 0.403 151 Y N 1.125 121.375 120.300 -0.083 0.000 2.433 151 Y HA 0.722 5.273 4.550 0.002 0.000 0.337 151 Y C -2.004 173.858 175.900 -0.063 0.000 1.026 151 Y CA -1.377 56.671 58.100 -0.087 0.000 1.037 151 Y CB 1.877 40.268 38.460 -0.114 0.000 1.245 151 Y HN 0.889 nan 8.280 nan 0.000 0.443 152 L N 6.840 127.664 121.223 -0.664 0.000 2.470 152 L HA 0.531 4.873 4.340 0.002 0.000 0.268 152 L C -1.918 174.550 176.870 -0.670 0.000 0.964 152 L CA -0.352 54.148 54.840 -0.566 0.000 0.839 152 L CB 1.844 43.755 42.059 -0.247 0.000 1.276 152 L HN 0.796 nan 8.230 nan 0.000 0.403 153 N N 5.891 124.245 118.700 -0.577 0.000 2.372 153 N HA 0.547 5.288 4.740 0.002 0.000 0.285 153 N C -1.681 173.719 175.510 -0.184 0.000 1.008 153 N CA -0.379 52.461 53.050 -0.352 0.000 0.880 153 N CB 1.852 40.163 38.487 -0.293 0.000 1.239 153 N HN 0.784 nan 8.380 nan 0.000 0.484 154 M N 3.571 123.093 119.600 -0.130 0.000 2.327 154 M HA 0.408 4.889 4.480 0.002 0.000 0.298 154 M C -1.676 174.597 176.300 -0.046 0.000 1.065 154 M CA -0.729 54.524 55.300 -0.079 0.000 0.916 154 M CB 1.898 34.449 32.600 -0.082 0.000 1.630 154 M HN 0.129 nan 8.290 nan 0.000 0.442 155 V N 3.852 123.751 119.914 -0.026 0.000 2.769 155 V HA 0.557 4.679 4.120 0.002 0.000 0.312 155 V C -0.415 175.674 176.094 -0.008 0.000 1.061 155 V CA -0.892 61.401 62.300 -0.010 0.000 0.931 155 V CB 2.027 33.848 31.823 -0.003 0.000 1.010 155 V HN 0.832 nan 8.190 nan 0.000 0.433 156 R N 3.367 123.864 120.500 -0.005 0.000 2.196 156 R HA 0.285 4.626 4.340 0.002 0.000 0.340 156 R C -0.166 176.133 176.300 -0.002 0.000 1.043 156 R CA -0.473 55.625 56.100 -0.004 0.000 0.883 156 R CB 0.266 30.562 30.300 -0.005 0.000 1.078 156 R HN 0.765 nan 8.270 nan 0.000 0.462 157 N N 2.536 121.236 118.700 -0.001 0.000 2.326 157 N HA -0.050 4.692 4.740 0.002 0.000 0.239 157 N C 0.628 176.139 175.510 0.001 0.000 1.301 157 N CA 0.010 53.060 53.050 0.001 0.000 0.909 157 N CB 0.604 39.092 38.487 0.002 0.000 1.156 157 N HN 0.605 nan 8.380 nan 0.000 0.462 158 E N -0.151 120.049 120.200 0.001 0.000 2.204 158 E HA -0.179 4.173 4.350 0.002 0.000 0.195 158 E C 0.263 176.864 176.600 0.002 0.000 0.990 158 E CA 0.957 57.358 56.400 0.001 0.000 0.821 158 E CB 0.002 29.702 29.700 0.001 0.000 0.750 158 E HN 0.559 nan 8.360 nan 0.000 0.477 159 D N -0.243 120.158 120.400 0.002 0.000 2.336 159 D HA -0.096 4.545 4.640 0.002 0.000 0.229 159 D C 0.306 176.608 176.300 0.002 0.000 1.061 159 D CA 0.145 54.146 54.000 0.003 0.000 0.875 159 D CB -0.190 40.612 40.800 0.003 0.000 0.904 159 D HN 0.005 nan 8.370 nan 0.000 0.525 160 N N -0.579 118.122 118.700 0.002 0.000 2.878 160 N HA -0.187 4.554 4.740 0.002 0.000 0.247 160 N C -0.720 174.790 175.510 0.000 0.000 1.021 160 N CA 1.320 54.370 53.050 0.001 0.000 0.873 160 N CB -1.874 36.614 38.487 0.001 0.000 1.128 160 N HN 0.536 nan 8.380 nan 0.000 0.571 161 T N -1.213 113.342 114.554 0.002 0.000 2.882 161 T HA 0.543 4.895 4.350 0.002 0.000 0.287 161 T C 0.647 175.348 174.700 0.001 0.000 1.014 161 T CA -0.678 61.423 62.100 0.002 0.000 1.049 161 T CB 1.346 70.218 68.868 0.005 0.000 1.001 161 T HN 0.220 nan 8.240 nan 0.000 0.525 162 L N 2.169 123.392 121.223 0.001 0.000 2.298 162 L HA 0.510 4.852 4.340 0.002 0.000 0.284 162 L C -0.358 176.513 176.870 0.002 0.000 1.013 162 L CA -0.843 53.996 54.840 -0.003 0.000 0.824 162 L CB 0.823 42.877 42.059 -0.008 0.000 1.221 162 L HN 0.704 nan 8.230 nan 0.000 0.418 163 N N 3.177 121.876 118.700 -0.001 0.000 2.296 163 N HA 0.523 5.264 4.740 0.002 0.000 0.294 163 N C -0.877 174.630 175.510 -0.005 0.000 1.033 163 N CA -0.521 52.531 53.050 0.004 0.000 0.839 163 N CB 2.499 40.989 38.487 0.004 0.000 1.395 163 N HN 0.452 nan 8.380 nan 0.000 0.479 164 I N 1.711 122.283 120.570 0.004 0.000 2.363 164 I HA 0.047 4.218 4.170 0.002 0.000 0.292 164 I C 1.374 177.480 176.117 -0.018 0.000 1.075 164 I CA 0.104 61.398 61.300 -0.011 0.000 1.333 164 I CB 0.579 38.593 38.000 0.023 0.000 1.415 164 I HN 0.766 nan 8.210 nan 0.000 0.502 165 T N 1.222 115.754 114.554 -0.036 0.000 3.051 165 T HA 0.221 4.573 4.350 0.002 0.000 0.255 165 T C 0.495 175.177 174.700 -0.030 0.000 1.085 165 T CA 0.172 62.257 62.100 -0.025 0.000 1.109 165 T CB 0.143 68.999 68.868 -0.020 0.000 0.921 165 T HN 0.469 nan 8.240 nan 0.000 0.488 166 E N 0.403 120.563 120.200 -0.067 0.000 2.321 166 E HA 0.538 4.889 4.350 0.002 0.000 0.278 166 E C -1.417 175.105 176.600 -0.131 0.000 0.902 166 E CA -0.661 55.703 56.400 -0.059 0.000 0.758 166 E CB 2.059 31.762 29.700 0.005 0.000 1.213 166 E HN 0.092 nan 8.360 nan 0.000 0.426 167 Q N 2.610 122.379 119.800 -0.051 0.000 2.315 167 Q HA 0.410 4.751 4.340 0.002 0.000 0.273 167 Q C -1.881 174.138 176.000 0.031 0.000 1.053 167 Q CA -0.565 55.212 55.803 -0.044 0.000 0.817 167 Q CB 2.251 30.980 28.738 -0.015 0.000 1.326 167 Q HN 0.665 nan 8.270 nan 0.000 0.423 168 Q N 1.749 121.571 119.800 0.037 0.000 2.313 168 Q HA 0.505 4.846 4.340 0.002 0.000 0.260 168 Q C -1.536 174.368 176.000 -0.160 0.000 0.972 168 Q CA -0.191 55.591 55.803 -0.034 0.000 0.886 168 Q CB 1.953 30.702 28.738 0.018 0.000 1.373 168 Q HN 0.690 nan 8.270 nan 0.000 0.416 169 S N 0.587 116.013 115.700 -0.456 0.000 2.722 169 S HA 0.997 5.468 4.470 0.002 0.000 0.292 169 S C -0.387 173.423 174.600 -1.318 0.000 1.135 169 S CA -0.086 57.656 58.200 -0.763 0.000 1.003 169 S CB 1.713 64.451 63.200 -0.770 0.000 1.067 169 S HN 0.765 nan 8.310 nan 0.000 0.546 170 G N -0.282 107.814 108.800 -1.175 0.000 2.559 170 G HA2 0.561 4.523 3.960 0.002 0.000 0.291 170 G HA3 0.561 4.523 3.960 0.002 0.000 0.291 170 G C -2.388 172.273 174.900 -0.399 0.000 1.424 170 G CA -0.589 43.939 45.100 -0.953 0.000 0.786 170 G HN 0.625 nan 8.290 nan 0.000 0.485 171 L N 0.244 121.368 121.223 -0.164 0.000 2.438 171 L HA 0.914 5.256 4.340 0.002 0.000 0.270 171 L C -0.182 176.544 176.870 -0.239 0.000 0.972 171 L CA -0.490 54.293 54.840 -0.096 0.000 0.831 171 L CB 1.489 43.599 42.059 0.085 0.000 1.273 171 L HN 1.302 nan 8.230 nan 0.000 0.405 172 A N 2.950 125.472 122.820 -0.497 0.000 2.384 172 A HA 0.776 5.097 4.320 0.002 0.000 0.312 172 A C 0.720 177.932 177.584 -0.621 0.000 1.113 172 A CA -0.127 51.555 52.037 -0.593 0.000 0.779 172 A CB 1.341 19.901 19.000 -0.733 0.000 1.307 172 A HN 2.059 nan 8.150 nan 0.000 0.436 173 G N -0.735 107.862 108.800 -0.340 0.000 2.160 173 G HA2 -0.042 3.920 3.960 0.002 0.000 0.244 173 G HA3 -0.042 3.920 3.960 0.002 0.000 0.244 173 G C -0.188 174.616 174.900 -0.160 0.000 1.022 173 G CA 0.403 45.378 45.100 -0.208 0.000 0.741 173 G HN 1.568 nan 8.290 nan 0.000 0.508 174 L N 0.807 121.957 121.223 -0.121 0.000 2.278 174 L HA 0.580 4.921 4.340 0.002 0.000 0.287 174 L C 0.321 177.185 176.870 -0.008 0.000 1.072 174 L CA -0.237 54.578 54.840 -0.042 0.000 0.819 174 L CB 0.832 42.890 42.059 -0.002 0.000 1.176 174 L HN 0.325 nan 8.230 nan 0.000 0.435 175 Q N 6.544 126.353 119.800 0.016 0.000 2.368 175 Q HA 0.529 4.871 4.340 0.002 0.000 0.263 175 Q C -1.354 174.855 176.000 0.347 0.000 1.009 175 Q CA -0.340 55.557 55.803 0.157 0.000 0.818 175 Q CB 1.786 30.538 28.738 0.023 0.000 1.239 175 Q HN 0.608 nan 8.270 nan 0.000 0.464 176 L N 3.447 124.945 121.223 0.457 0.000 2.341 176 L HA 0.587 4.928 4.340 0.002 0.000 0.278 176 L C -0.673 176.455 176.870 0.430 0.000 1.005 176 L CA -0.866 54.209 54.840 0.393 0.000 0.818 176 L CB 1.710 44.042 42.059 0.456 0.000 1.259 176 L HN 0.512 nan 8.230 nan 0.000 0.418 177 I N 4.024 124.591 120.570 -0.006 0.000 2.418 177 I HA 0.307 4.479 4.170 0.002 0.000 0.287 177 I C -0.777 175.139 176.117 -0.334 0.000 1.008 177 I CA -0.482 60.651 61.300 -0.279 0.000 1.104 177 I CB 1.858 39.312 38.000 -0.911 0.000 1.264 177 I HN 0.678 nan 8.210 nan 0.000 0.438 178 K N 6.815 126.948 120.400 -0.443 0.000 2.263 178 K HA 0.324 4.645 4.320 0.002 0.000 0.272 178 K C 0.872 177.277 176.600 -0.324 0.000 1.033 178 K CA -0.502 55.441 56.287 -0.574 0.000 0.884 178 K CB 1.474 33.288 32.500 -1.145 0.000 1.107 178 K HN 0.558 nan 8.250 nan 0.000 0.460 179 V N 0.739 120.513 119.914 -0.234 0.000 2.515 179 V HA -0.056 4.065 4.120 0.002 0.000 0.250 179 V C 0.591 176.637 176.094 -0.079 0.000 1.058 179 V CA 1.401 63.620 62.300 -0.134 0.000 1.064 179 V CB -0.789 31.007 31.823 -0.045 0.000 0.675 179 V HN 0.718 nan 8.190 nan 0.000 0.461 180 S N -2.356 113.289 115.700 -0.092 0.000 2.752 180 S HA 0.689 5.161 4.470 0.002 0.000 0.284 180 S C 0.581 175.140 174.600 -0.069 0.000 1.189 180 S CA 0.126 58.300 58.200 -0.044 0.000 0.835 180 S CB 0.943 64.134 63.200 -0.014 0.000 1.192 180 S HN 1.904 nan 8.310 nan 0.000 0.506 181 G N 1.006 109.788 108.800 -0.031 0.000 2.225 181 G HA2 -0.136 3.826 3.960 0.002 0.000 0.264 181 G HA3 -0.136 3.826 3.960 0.002 0.000 0.264 181 G C -0.614 174.297 174.900 0.020 0.000 1.060 181 G CA 0.040 45.125 45.100 -0.025 0.000 0.833 181 G HN 0.863 nan 8.290 nan 0.000 0.498 182 N N -0.273 118.453 118.700 0.043 0.000 2.287 182 N HA 0.649 5.391 4.740 0.002 0.000 0.289 182 N C -0.568 174.996 175.510 0.090 0.000 1.066 182 N CA 0.117 53.219 53.050 0.087 0.000 0.841 182 N CB 2.233 40.781 38.487 0.103 0.000 1.599 182 N HN 0.675 nan 8.380 nan 0.000 0.476 183 S N 0.250 116.015 115.700 0.109 0.000 2.548 183 S HA 0.726 5.197 4.470 0.002 0.000 0.286 183 S C -1.347 173.389 174.600 0.226 0.000 1.098 183 S CA -0.722 57.554 58.200 0.128 0.000 0.930 183 S CB 1.842 65.086 63.200 0.073 0.000 1.070 183 S HN 0.412 nan 8.310 nan 0.000 0.480 184 F N 3.026 123.012 119.950 0.061 0.000 2.771 184 F HA 0.613 5.141 4.527 0.003 0.000 0.365 184 F C -0.726 175.216 175.800 0.237 0.000 1.169 184 F CA -0.685 57.371 58.000 0.093 0.000 1.093 184 F CB 1.254 40.266 39.000 0.019 0.000 1.363 184 F HN 0.815 nan 8.300 nan 0.000 0.496 185 V N 2.083 121.920 119.914 -0.130 0.000 3.130 185 V HA 0.969 5.090 4.120 0.002 0.000 0.310 185 V C 0.318 176.240 176.094 -0.288 0.000 1.158 185 V CA -0.329 61.864 62.300 -0.177 0.000 1.029 185 V CB 1.338 33.092 31.823 -0.115 0.000 1.057 185 V HN 1.357 nan 8.190 nan 0.000 0.436 186 G N 1.269 109.817 108.800 -0.420 0.000 2.157 186 G HA2 -0.210 3.752 3.960 0.002 0.000 0.248 186 G HA3 -0.210 3.752 3.960 0.002 0.000 0.248 186 G C -0.208 174.495 174.900 -0.328 0.000 0.979 186 G CA 0.455 45.353 45.100 -0.336 0.000 0.650 186 G HN 2.051 nan 8.290 nan 0.000 0.529 187 F N -0.075 119.677 119.950 -0.331 0.000 2.399 187 F HA 0.752 5.280 4.527 0.003 0.000 0.313 187 F C 0.994 176.710 175.800 -0.140 0.000 1.202 187 F CA -2.173 55.669 58.000 -0.262 0.000 1.192 187 F CB 0.383 39.168 39.000 -0.357 0.000 1.256 187 F HN 0.055 nan 8.300 nan 0.000 0.558 188 I N 2.041 122.685 120.570 0.124 0.000 2.752 188 I HA 0.040 4.212 4.170 0.002 0.000 0.289 188 I C 0.259 176.418 176.117 0.069 0.000 1.197 188 I CA 0.473 61.806 61.300 0.056 0.000 1.432 188 I CB 0.216 38.269 38.000 0.087 0.000 1.359 188 I HN 0.508 nan 8.210 nan 0.000 0.571 189 R N 5.601 126.086 120.500 -0.025 0.000 2.358 189 R HA 0.282 4.623 4.340 0.002 0.000 0.309 189 R C -1.178 175.120 176.300 -0.004 0.000 1.026 189 R CA -0.634 55.453 56.100 -0.022 0.000 0.909 189 R CB 1.071 31.304 30.300 -0.111 0.000 1.153 189 R HN 0.673 nan 8.270 nan 0.000 0.515 190 D N -0.269 120.151 120.400 0.033 0.000 2.846 190 D HA 0.009 4.650 4.640 0.002 0.000 0.273 190 D C 0.828 177.101 176.300 -0.046 0.000 1.145 190 D CA -0.717 53.282 54.000 -0.002 0.000 1.091 190 D CB 0.053 40.867 40.800 0.023 0.000 1.364 190 D HN 0.300 nan 8.370 nan 0.000 0.613 191 E N -0.996 119.109 120.200 -0.159 0.000 2.333 191 E HA -0.216 4.136 4.350 0.002 0.000 0.198 191 E C 0.799 177.193 176.600 -0.343 0.000 1.007 191 E CA 1.140 57.366 56.400 -0.291 0.000 0.845 191 E CB -0.558 28.878 29.700 -0.441 0.000 0.766 191 E HN 0.438 nan 8.360 nan 0.000 0.507 192 Y N 1.448 121.760 120.300 0.019 0.000 2.462 192 Y HA 0.172 4.724 4.550 0.002 0.000 0.261 192 Y C 0.591 176.513 175.900 0.037 0.000 1.146 192 Y CA 0.151 58.264 58.100 0.022 0.000 1.283 192 Y CB 0.535 39.005 38.460 0.016 0.000 1.090 192 Y HN -0.145 nan 8.280 nan 0.000 0.526 193 T N 0.596 115.245 114.554 0.158 0.000 2.728 193 T HA 0.176 4.527 4.350 0.002 0.000 0.296 193 T C 1.153 175.925 174.700 0.119 0.000 0.940 193 T CA 0.133 62.329 62.100 0.161 0.000 1.013 193 T CB 0.864 69.836 68.868 0.174 0.000 0.912 193 T HN 0.379 nan 8.240 nan 0.000 0.484 194 T N 0.576 115.203 114.554 0.122 0.000 3.010 194 T HA 0.221 4.573 4.350 0.002 0.000 0.257 194 T C 0.538 175.312 174.700 0.125 0.000 1.020 194 T CA -0.472 61.688 62.100 0.099 0.000 0.938 194 T CB -0.055 68.859 68.868 0.075 0.000 1.049 194 T HN 0.315 nan 8.240 nan 0.000 0.522 195 L N 4.153 125.480 121.223 0.174 0.000 2.433 195 L HA 0.445 4.786 4.340 0.002 0.000 0.275 195 L C -2.664 174.383 176.870 0.294 0.000 1.128 195 L CA -2.090 52.869 54.840 0.198 0.000 0.875 195 L CB 0.238 42.382 42.059 0.141 0.000 1.171 195 L HN -0.083 nan 8.230 nan 0.000 0.463 196 P HA 0.109 nan 4.420 nan 0.000 0.271 196 P C -0.859 176.602 177.300 0.268 0.000 1.216 196 P CA -0.318 62.890 63.100 0.181 0.000 0.776 196 P CB 0.390 32.161 31.700 0.117 0.000 0.881 197 E N 1.492 121.790 120.200 0.164 0.000 2.467 197 E HA 0.016 4.368 4.350 0.002 0.000 0.264 197 E C -0.254 176.433 176.600 0.144 0.000 1.020 197 E CA 0.710 57.194 56.400 0.141 0.000 0.945 197 E CB 0.224 29.888 29.700 -0.060 0.000 0.942 197 E HN 0.389 nan 8.360 nan 0.000 0.449 198 D N 0.592 121.095 120.400 0.173 0.000 2.736 198 D HA 0.063 4.704 4.640 0.002 0.000 0.243 198 D C 0.026 176.398 176.300 0.120 0.000 1.304 198 D CA -0.394 53.693 54.000 0.145 0.000 0.934 198 D CB 1.273 42.179 40.800 0.176 0.000 1.382 198 D HN 0.280 nan 8.370 nan 0.000 0.571 199 S N 2.683 118.431 115.700 0.080 0.000 2.593 199 S HA 0.110 4.581 4.470 0.002 0.000 0.217 199 S C 0.580 175.219 174.600 0.064 0.000 0.966 199 S CA -0.288 57.947 58.200 0.059 0.000 0.914 199 S CB 0.059 63.278 63.200 0.031 0.000 0.776 199 S HN 0.332 nan 8.310 nan 0.000 0.523 200 N N 1.703 120.452 118.700 0.081 0.000 2.827 200 N HA 0.215 4.957 4.740 0.002 0.000 0.240 200 N C -1.219 174.353 175.510 0.102 0.000 1.352 200 N CA -0.322 52.776 53.050 0.078 0.000 0.760 200 N CB 1.323 39.851 38.487 0.067 0.000 1.426 200 N HN 0.627 nan 8.380 nan 0.000 0.561 201 R N 1.205 121.759 120.500 0.089 0.000 2.803 201 R HA 0.725 5.066 4.340 0.002 0.000 0.276 201 R C -2.738 173.565 176.300 0.006 0.000 0.978 201 R CA -1.650 54.500 56.100 0.082 0.000 0.939 201 R CB 2.176 32.529 30.300 0.090 0.000 1.179 201 R HN 0.069 nan 8.270 nan 0.000 0.472 202 P HA 0.065 nan 4.420 nan 0.000 0.238 202 P C -0.488 176.672 177.300 -0.233 0.000 1.794 202 P CA -0.472 62.490 63.100 -0.229 0.000 1.088 202 P CB 0.226 31.635 31.700 -0.485 0.000 1.923 203 L N 4.167 125.347 121.223 -0.071 0.000 2.615 203 L HA 0.156 4.497 4.340 0.002 0.000 0.271 203 L C -0.638 176.308 176.870 0.127 0.000 1.183 203 L CA 0.475 55.345 54.840 0.049 0.000 0.933 203 L CB -0.874 41.312 42.059 0.212 0.000 1.199 203 L HN 0.105 nan 8.230 nan 0.000 0.487 204 F N 7.117 126.960 119.950 -0.178 0.000 2.403 204 F HA 0.549 5.078 4.527 0.002 0.000 0.355 204 F C -0.681 175.091 175.800 -0.048 0.000 1.119 204 F CA -1.371 56.523 58.000 -0.176 0.000 1.007 204 F CB 1.358 40.078 39.000 -0.466 0.000 1.194 204 F HN 0.289 nan 8.300 nan 0.000 0.443 205 V N 4.245 124.361 119.914 0.336 0.000 2.540 205 V HA 0.551 4.673 4.120 0.002 0.000 0.302 205 V C -1.425 174.818 176.094 0.248 0.000 1.035 205 V CA -0.868 61.485 62.300 0.089 0.000 0.873 205 V CB 1.493 33.293 31.823 -0.038 0.000 0.992 205 V HN 0.479 nan 8.190 nan 0.000 0.428 206 Y N 4.312 124.565 120.300 -0.078 0.000 2.313 206 Y HA 0.745 5.296 4.550 0.002 0.000 0.332 206 Y C 0.077 175.959 175.900 -0.030 0.000 1.071 206 Y CA -1.673 56.394 58.100 -0.055 0.000 1.169 206 Y CB 1.363 39.778 38.460 -0.076 0.000 1.192 206 Y HN 0.600 nan 8.280 nan 0.000 0.487 207 L N 4.060 125.353 121.223 0.117 0.000 2.362 207 L HA 0.487 4.829 4.340 0.002 0.000 0.275 207 L C -0.678 176.196 176.870 0.007 0.000 0.998 207 L CA -0.548 54.337 54.840 0.074 0.000 0.820 207 L CB 1.864 43.978 42.059 0.092 0.000 1.270 207 L HN 0.602 nan 8.230 nan 0.000 0.415 208 N N 4.248 122.941 118.700 -0.011 0.000 2.443 208 N HA 0.604 5.345 4.740 0.002 0.000 0.269 208 N C -1.229 174.203 175.510 -0.130 0.000 0.985 208 N CA -0.504 52.495 53.050 -0.084 0.000 0.921 208 N CB 1.978 40.414 38.487 -0.084 0.000 1.195 208 N HN 0.381 nan 8.380 nan 0.000 0.492 209 I N 1.816 122.299 120.570 -0.145 0.000 2.404 209 I HA 0.383 4.555 4.170 0.002 0.000 0.293 209 I C -0.267 175.779 176.117 -0.119 0.000 0.992 209 I CA -0.650 60.499 61.300 -0.253 0.000 1.149 209 I CB 1.451 39.330 38.000 -0.203 0.000 1.315 209 I HN 0.234 nan 8.210 nan 0.000 0.446 210 K N 5.792 126.113 120.400 -0.133 0.000 2.378 210 K HA 0.553 4.874 4.320 0.002 0.000 0.252 210 K C -1.743 174.843 176.600 -0.023 0.000 0.931 210 K CA -0.720 55.454 56.287 -0.187 0.000 0.794 210 K CB 2.489 34.934 32.500 -0.091 0.000 1.181 210 K HN 0.624 nan 8.250 nan 0.000 0.425 211 W N 1.308 122.508 121.300 -0.167 0.000 2.915 211 W HA 0.561 5.223 4.660 0.003 0.000 0.337 211 W C -0.982 175.434 176.519 -0.171 0.000 1.102 211 W CA -0.975 56.243 57.345 -0.212 0.000 1.224 211 W CB 0.848 30.107 29.460 -0.335 0.000 1.416 211 W HN 0.146 nan 8.180 nan 0.000 0.503 212 K N 2.375 122.790 120.400 0.024 0.000 2.221 212 K HA 0.385 4.706 4.320 0.002 0.000 0.258 212 K C -1.336 175.278 176.600 0.023 0.000 0.944 212 K CA -1.107 55.202 56.287 0.036 0.000 0.823 212 K CB 1.927 34.448 32.500 0.036 0.000 1.113 212 K HN 0.455 nan 8.250 nan 0.000 0.431 213 Y N 1.958 122.284 120.300 0.043 0.000 2.309 213 Y HA 0.045 4.596 4.550 0.002 0.000 0.327 213 Y C 1.520 177.424 175.900 0.007 0.000 1.172 213 Y CA -0.047 58.069 58.100 0.027 0.000 1.280 213 Y CB 0.854 39.311 38.460 -0.006 0.000 1.234 213 Y HN 0.521 nan 8.280 nan 0.000 0.512 214 K N 1.155 121.650 120.400 0.157 0.000 2.044 214 K HA -0.156 4.165 4.320 0.002 0.000 0.210 214 K C -0.220 176.430 176.600 0.083 0.000 1.049 214 K CA 1.374 57.719 56.287 0.097 0.000 0.927 214 K CB -0.073 32.473 32.500 0.076 0.000 0.713 214 K HN 0.573 nan 8.250 nan 0.000 0.443 215 N N 0.372 119.128 118.700 0.093 0.000 2.446 215 N HA 0.082 4.824 4.740 0.002 0.000 0.265 215 N C 0.014 175.478 175.510 -0.077 0.000 0.975 215 N CA -0.094 52.966 53.050 0.017 0.000 0.928 215 N CB 1.910 40.401 38.487 0.006 0.000 1.160 215 N HN -0.090 nan 8.380 nan 0.000 0.495 216 T N 0.946 115.429 114.554 -0.119 0.000 2.803 216 T HA -0.198 4.153 4.350 0.002 0.000 0.269 216 T C 1.626 175.934 174.700 -0.654 0.000 1.052 216 T CA 1.388 63.328 62.100 -0.268 0.000 1.136 216 T CB 0.038 68.832 68.868 -0.123 0.000 0.864 216 T HN 0.674 nan 8.240 nan 0.000 0.467 217 E N 0.931 120.831 120.200 -0.500 0.000 2.338 217 E HA -0.170 4.182 4.350 0.002 0.000 0.197 217 E C 1.073 177.304 176.600 -0.615 0.000 1.007 217 E CA 1.106 57.128 56.400 -0.629 0.000 0.849 217 E CB -0.163 29.463 29.700 -0.124 0.000 0.774 217 E HN 0.346 nan 8.360 nan 0.000 0.506 218 D N 1.290 121.384 120.400 -0.510 0.000 2.312 218 D HA -0.104 4.537 4.640 0.002 0.000 0.211 218 D C 2.018 177.946 176.300 -0.621 0.000 0.964 218 D CA 1.348 55.116 54.000 -0.387 0.000 0.877 218 D CB 0.053 40.774 40.800 -0.131 0.000 0.924 218 D HN 0.352 nan 8.370 nan 0.000 0.515 219 S N -0.373 114.681 115.700 -1.077 0.000 2.489 219 S HA -0.068 4.404 4.470 0.002 0.000 0.228 219 S C 1.610 176.164 174.600 -0.077 0.000 0.995 219 S CA 0.119 57.856 58.200 -0.772 0.000 0.934 219 S CB -0.419 62.335 63.200 -0.743 0.000 0.771 219 S HN 0.033 nan 8.310 nan 0.000 0.522 220 F N 2.085 122.018 119.950 -0.028 0.000 2.512 220 F HA 0.393 4.922 4.527 0.002 0.000 0.296 220 F C 2.317 178.091 175.800 -0.043 0.000 1.110 220 F CA -0.395 57.613 58.000 0.012 0.000 1.446 220 F CB -1.172 37.838 39.000 0.016 0.000 1.092 220 F HN 0.405 nan 8.300 nan 0.000 0.554 221 G N -0.445 108.396 108.800 0.068 0.000 2.176 221 G HA2 -0.349 3.612 3.960 0.002 0.000 0.253 221 G HA3 -0.349 3.612 3.960 0.002 0.000 0.253 221 G C 1.209 176.116 174.900 0.011 0.000 0.979 221 G CA 0.700 45.750 45.100 -0.082 0.000 0.641 221 G HN 0.287 nan 8.290 nan 0.000 0.530 222 T N 0.021 114.624 114.554 0.082 0.000 2.699 222 T HA -0.153 4.199 4.350 0.002 0.000 0.268 222 T C 1.193 175.922 174.700 0.049 0.000 1.036 222 T CA 1.713 63.852 62.100 0.065 0.000 1.147 222 T CB -0.119 68.816 68.868 0.112 0.000 0.862 222 T HN 0.535 nan 8.240 nan 0.000 0.446 223 N N 1.727 120.465 118.700 0.063 0.000 2.589 223 N HA 0.231 4.973 4.740 0.002 0.000 0.232 223 N C -2.356 173.213 175.510 0.099 0.000 1.015 223 N CA -2.513 50.577 53.050 0.067 0.000 0.931 223 N CB 1.589 40.115 38.487 0.065 0.000 1.150 223 N HN -0.023 nan 8.380 nan 0.000 0.512 224 P HA -0.063 nan 4.420 nan 0.000 0.228 224 P C 0.817 178.233 177.300 0.193 0.000 1.151 224 P CA 0.667 63.851 63.100 0.141 0.000 0.770 224 P CB 0.506 32.260 31.700 0.090 0.000 0.786 225 E N 0.133 120.422 120.200 0.147 0.000 2.150 225 E HA -0.128 4.224 4.350 0.002 0.000 0.193 225 E C 1.324 178.034 176.600 0.183 0.000 0.985 225 E CA 1.101 57.589 56.400 0.146 0.000 0.814 225 E CB -0.480 29.281 29.700 0.101 0.000 0.752 225 E HN 0.094 nan 8.360 nan 0.000 0.466 226 N N -0.687 118.128 118.700 0.192 0.000 2.236 226 N HA -0.035 4.706 4.740 0.002 0.000 0.196 226 N C -0.763 174.921 175.510 0.290 0.000 1.114 226 N CA -0.018 53.158 53.050 0.211 0.000 0.859 226 N CB 0.191 38.771 38.487 0.155 0.000 0.982 226 N HN 0.161 nan 8.380 nan 0.000 0.493 227 Y N 1.451 121.849 120.300 0.163 0.000 2.319 227 Y HA 0.233 4.784 4.550 0.002 0.000 0.328 227 Y C -0.136 175.832 175.900 0.113 0.000 1.133 227 Y CA -0.465 57.747 58.100 0.186 0.000 1.265 227 Y CB 0.792 39.353 38.460 0.170 0.000 1.218 227 Y HN -0.300 nan 8.280 nan 0.000 0.508 228 V N 6.907 126.461 119.914 -0.601 0.000 2.311 228 V HA 0.589 4.710 4.120 0.002 0.000 0.275 228 V C 0.067 175.574 176.094 -0.978 0.000 1.022 228 V CA -0.793 60.937 62.300 -0.949 0.000 0.830 228 V CB 0.374 31.435 31.823 -1.270 0.000 1.012 228 V HN 0.965 nan 8.190 nan 0.000 0.452 229 A N 3.821 126.211 122.820 -0.717 0.000 2.327 229 A HA 0.740 5.061 4.320 0.002 0.000 0.283 229 A C 1.447 178.763 177.584 -0.447 0.000 1.127 229 A CA 0.225 51.964 52.037 -0.496 0.000 0.810 229 A CB 1.056 19.679 19.000 -0.627 0.000 1.066 229 A HN 1.184 nan 8.150 nan 0.000 0.492 230 A N 1.648 124.376 122.820 -0.152 0.000 1.978 230 A HA -0.127 4.194 4.320 0.002 0.000 0.220 230 A C 1.672 179.152 177.584 -0.173 0.000 1.170 230 A CA 2.146 54.173 52.037 -0.016 0.000 0.636 230 A CB -0.531 18.558 19.000 0.148 0.000 0.810 230 A HN 0.890 nan 8.150 nan 0.000 0.448 231 E N -0.090 119.924 120.200 -0.310 0.000 2.110 231 E HA -0.206 4.146 4.350 0.002 0.000 0.193 231 E C 2.219 178.698 176.600 -0.201 0.000 0.988 231 E CA 1.629 57.872 56.400 -0.261 0.000 0.804 231 E CB -0.222 29.242 29.700 -0.393 0.000 0.745 231 E HN 0.773 nan 8.360 nan 0.000 0.458 232 Q N -0.264 119.364 119.800 -0.287 0.000 2.083 232 Q HA -0.089 4.252 4.340 0.002 0.000 0.198 232 Q C 2.033 177.975 176.000 -0.097 0.000 0.969 232 Q CA 0.737 56.478 55.803 -0.102 0.000 0.838 232 Q CB 0.012 28.741 28.738 -0.015 0.000 0.900 232 Q HN 0.266 nan 8.270 nan 0.000 0.436 233 I N 0.987 121.404 120.570 -0.255 0.000 2.208 233 I HA -0.294 3.877 4.170 0.002 0.000 0.245 233 I C 2.432 178.488 176.117 -0.102 0.000 1.097 233 I CA 1.481 62.621 61.300 -0.266 0.000 1.363 233 I CB -1.103 36.556 38.000 -0.569 0.000 1.051 233 I HN 0.288 nan 8.210 nan 0.000 0.413 234 R N 0.947 121.402 120.500 -0.074 0.000 2.103 234 R HA -0.223 4.118 4.340 0.002 0.000 0.242 234 R C 1.732 178.042 176.300 0.017 0.000 1.142 234 R CA 2.153 58.246 56.100 -0.011 0.000 0.960 234 R CB -0.115 30.180 30.300 -0.008 0.000 0.858 234 R HN 0.318 nan 8.270 nan 0.000 0.439 235 D N 0.085 120.490 120.400 0.007 0.000 2.194 235 D HA -0.049 4.592 4.640 0.002 0.000 0.204 235 D C 1.930 178.247 176.300 0.029 0.000 0.964 235 D CA 0.823 54.839 54.000 0.027 0.000 0.846 235 D CB -0.036 40.784 40.800 0.033 0.000 0.962 235 D HN 0.329 nan 8.370 nan 0.000 0.490 236 I N 1.078 121.659 120.570 0.018 0.000 2.286 236 I HA -0.229 3.943 4.170 0.002 0.000 0.248 236 I C 2.380 178.526 176.117 0.048 0.000 1.115 236 I CA 0.830 62.142 61.300 0.020 0.000 1.392 236 I CB -0.050 37.954 38.000 0.008 0.000 1.065 236 I HN -0.078 nan 8.210 nan 0.000 0.418 237 A N 0.742 123.600 122.820 0.063 0.000 1.873 237 A HA -0.211 4.110 4.320 0.002 0.000 0.215 237 A C 2.468 180.143 177.584 0.150 0.000 1.186 237 A CA 2.305 54.401 52.037 0.099 0.000 0.616 237 A CB -1.197 17.865 19.000 0.104 0.000 0.823 237 A HN 0.492 nan 8.150 nan 0.000 0.442 238 T N -3.116 111.524 114.554 0.145 0.000 2.821 238 T HA -0.126 4.225 4.350 0.002 0.000 0.267 238 T C 2.087 176.886 174.700 0.164 0.000 1.046 238 T CA 1.905 64.114 62.100 0.181 0.000 1.139 238 T CB -0.603 68.335 68.868 0.115 0.000 0.871 238 T HN 0.317 nan 8.240 nan 0.000 0.454 239 S N 0.392 116.152 115.700 0.100 0.000 2.356 239 S HA -0.067 4.404 4.470 0.002 0.000 0.223 239 S C 2.084 176.766 174.600 0.135 0.000 1.032 239 S CA 1.285 59.528 58.200 0.071 0.000 1.005 239 S CB -0.710 62.504 63.200 0.022 0.000 0.867 239 S HN 0.409 nan 8.310 nan 0.000 0.449 240 V N 1.709 121.698 119.914 0.125 0.000 2.515 240 V HA -0.071 4.050 4.120 0.002 0.000 0.250 240 V C 2.128 178.345 176.094 0.204 0.000 1.058 240 V CA 1.657 64.027 62.300 0.115 0.000 1.064 240 V CB -0.827 31.026 31.823 0.048 0.000 0.675 240 V HN 0.569 nan 8.190 nan 0.000 0.461 241 F N 1.039 121.019 119.950 0.049 0.000 2.146 241 F HA -0.146 4.382 4.527 0.002 0.000 0.298 241 F C 2.416 178.260 175.800 0.073 0.000 1.096 241 F CA 2.035 60.062 58.000 0.045 0.000 1.275 241 F CB -0.965 38.062 39.000 0.045 0.000 1.008 241 F HN 0.396 nan 8.300 nan 0.000 0.480 242 H N -0.260 118.877 119.070 0.112 0.000 2.321 242 H HA -0.120 4.437 4.556 0.002 0.000 0.300 242 H C 2.111 177.458 175.328 0.031 0.000 1.087 242 H CA 2.383 58.425 56.048 -0.010 0.000 1.319 242 H CB -0.133 29.622 29.762 -0.013 0.000 1.379 242 H HN 0.341 nan 8.280 nan 0.000 0.501 243 E N -0.129 120.230 120.200 0.265 0.000 2.150 243 E HA -0.046 4.305 4.350 0.002 0.000 0.193 243 E C 0.179 176.840 176.600 0.101 0.000 0.985 243 E CA 1.067 57.581 56.400 0.190 0.000 0.814 243 E CB 0.187 29.980 29.700 0.154 0.000 0.752 243 E HN 0.338 nan 8.360 nan 0.000 0.466 244 T N 2.290 116.917 114.554 0.121 0.000 2.817 244 T HA 0.092 4.444 4.350 0.002 0.000 0.293 244 T C -0.164 174.612 174.700 0.127 0.000 0.964 244 T CA -0.374 61.804 62.100 0.130 0.000 1.085 244 T CB 0.981 69.934 68.868 0.141 0.000 0.921 244 T HN -0.039 nan 8.240 nan 0.000 0.502 245 E N 3.645 123.912 120.200 0.112 0.000 1.858 245 E HA 0.091 4.442 4.350 0.002 0.000 0.267 245 E C 0.657 177.345 176.600 0.147 0.000 1.215 245 E CA -0.215 56.240 56.400 0.093 0.000 0.952 245 E CB -0.098 29.633 29.700 0.051 0.000 1.058 245 E HN 0.721 nan 8.360 nan 0.000 0.407 246 T N -0.105 114.560 114.554 0.184 0.000 2.916 246 T HA 0.195 4.546 4.350 0.002 0.000 0.303 246 T C 1.135 175.914 174.700 0.132 0.000 1.025 246 T CA -0.367 61.881 62.100 0.247 0.000 1.142 246 T CB 0.717 69.728 68.868 0.238 0.000 0.947 246 T HN 0.380 nan 8.240 nan 0.000 0.544 247 L N 1.775 123.033 121.223 0.058 0.000 2.638 247 L HA 0.290 4.632 4.340 0.002 0.000 0.232 247 L C 0.891 177.838 176.870 0.128 0.000 1.099 247 L CA -0.205 54.609 54.840 -0.044 0.000 0.883 247 L CB -0.033 41.826 42.059 -0.334 0.000 1.136 247 L HN 1.038 nan 8.230 nan 0.000 0.492 248 S N -2.670 113.120 115.700 0.149 0.000 2.688 248 S HA 0.276 4.747 4.470 0.002 0.000 0.269 248 S C 0.297 174.887 174.600 -0.017 0.000 1.060 248 S CA -0.818 57.439 58.200 0.096 0.000 0.844 248 S CB 0.551 63.833 63.200 0.137 0.000 1.095 248 S HN -0.049 nan 8.310 nan 0.000 0.466 249 I N 1.336 121.815 120.570 -0.153 0.000 2.226 249 I HA -0.206 3.965 4.170 0.002 0.000 0.245 249 I C 2.742 178.734 176.117 -0.208 0.000 1.100 249 I CA 1.527 62.702 61.300 -0.209 0.000 1.374 249 I CB -0.505 37.347 38.000 -0.246 0.000 1.057 249 I HN 0.685 nan 8.210 nan 0.000 0.413 250 Q N -0.223 119.466 119.800 -0.184 0.000 2.096 250 Q HA -0.300 4.042 4.340 0.002 0.000 0.208 250 Q C 2.214 178.087 176.000 -0.212 0.000 0.993 250 Q CA 2.059 57.725 55.803 -0.229 0.000 0.862 250 Q CB -0.507 28.110 28.738 -0.201 0.000 0.915 250 Q HN 0.581 nan 8.270 nan 0.000 0.416 251 H N -0.281 118.678 119.070 -0.184 0.000 2.363 251 H HA -0.073 4.484 4.556 0.002 0.000 0.301 251 H C 1.994 177.264 175.328 -0.097 0.000 1.074 251 H CA 1.281 57.255 56.048 -0.124 0.000 1.354 251 H CB 0.018 29.741 29.762 -0.066 0.000 1.397 251 H HN 0.295 nan 8.280 nan 0.000 0.516 252 L N 2.292 123.397 121.223 -0.196 0.000 1.989 252 L HA -0.178 4.164 4.340 0.002 0.000 0.211 252 L C 2.676 179.318 176.870 -0.379 0.000 1.071 252 L CA 2.056 56.722 54.840 -0.291 0.000 0.749 252 L CB -1.015 40.858 42.059 -0.310 0.000 0.890 252 L HN 0.495 nan 8.230 nan 0.000 0.431 253 I N -3.244 117.051 120.570 -0.459 0.000 2.361 253 I HA -0.260 3.912 4.170 0.002 0.000 0.251 253 I C 2.563 178.258 176.117 -0.703 0.000 1.133 253 I CA 1.724 62.533 61.300 -0.818 0.000 1.413 253 I CB -1.109 36.319 38.000 -0.953 0.000 1.073 253 I HN 0.342 nan 8.210 nan 0.000 0.424 254 Y N 2.129 122.155 120.300 -0.458 0.000 2.128 254 Y HA -0.202 4.349 4.550 0.002 0.000 0.284 254 Y C 2.290 178.090 175.900 -0.167 0.000 1.154 254 Y CA 1.896 59.877 58.100 -0.199 0.000 1.149 254 Y CB -0.286 38.050 38.460 -0.207 0.000 0.976 254 Y HN 0.094 nan 8.280 nan 0.000 0.505 255 L N -0.515 120.578 121.223 -0.216 0.000 2.093 255 L HA -0.210 4.132 4.340 0.002 0.000 0.208 255 L C 2.417 179.169 176.870 -0.197 0.000 1.085 255 L CA 1.125 55.823 54.840 -0.236 0.000 0.755 255 L CB -0.466 41.463 42.059 -0.216 0.000 0.904 255 L HN 0.302 nan 8.230 nan 0.000 0.435 256 I N -0.250 120.201 120.570 -0.198 0.000 2.163 256 I HA -0.240 3.931 4.170 0.002 0.000 0.243 256 I C 2.613 178.766 176.117 0.059 0.000 1.085 256 I CA 1.544 62.804 61.300 -0.066 0.000 1.347 256 I CB -0.901 37.065 38.000 -0.057 0.000 1.044 256 I HN 0.291 nan 8.210 nan 0.000 0.408 257 G N 0.569 109.411 108.800 0.070 0.000 2.440 257 G HA2 -0.230 3.731 3.960 0.002 0.000 0.218 257 G HA3 -0.230 3.731 3.960 0.002 0.000 0.218 257 G C 1.825 176.713 174.900 -0.021 0.000 1.154 257 G CA 0.441 45.668 45.100 0.211 0.000 0.767 257 G HN 0.286 nan 8.290 nan 0.000 0.552 258 R N -0.320 120.060 120.500 -0.199 0.000 2.073 258 R HA -0.050 4.291 4.340 0.002 0.000 0.234 258 R C 2.675 178.908 176.300 -0.112 0.000 1.134 258 R CA 1.366 57.339 56.100 -0.211 0.000 0.952 258 R CB -0.254 29.855 30.300 -0.319 0.000 0.850 258 R HN 0.198 nan 8.270 nan 0.000 0.433 259 R N 1.208 121.651 120.500 -0.094 0.000 2.105 259 R HA -0.071 4.271 4.340 0.002 0.000 0.239 259 R C 1.944 178.204 176.300 -0.068 0.000 1.135 259 R CA 1.376 57.432 56.100 -0.073 0.000 0.967 259 R CB -0.478 29.790 30.300 -0.053 0.000 0.861 259 R HN 0.231 nan 8.270 nan 0.000 0.442 260 I N -0.191 120.365 120.570 -0.024 0.000 2.202 260 I HA -0.263 3.909 4.170 0.002 0.000 0.242 260 I C 1.921 178.054 176.117 0.026 0.000 1.091 260 I CA 1.140 62.449 61.300 0.015 0.000 1.368 260 I CB -0.194 37.803 38.000 -0.005 0.000 1.058 260 I HN 0.153 nan 8.210 nan 0.000 0.410 261 L N 0.124 121.341 121.223 -0.011 0.000 2.201 261 L HA -0.185 4.156 4.340 0.002 0.000 0.212 261 L C 2.328 179.177 176.870 -0.035 0.000 1.105 261 L CA 1.255 56.088 54.840 -0.012 0.000 0.775 261 L CB -0.436 41.610 42.059 -0.022 0.000 0.913 261 L HN 0.295 nan 8.230 nan 0.000 0.440 262 E N -0.548 119.608 120.200 -0.073 0.000 2.060 262 E HA -0.089 4.262 4.350 0.002 0.000 0.189 262 E C 2.300 178.799 176.600 -0.168 0.000 0.974 262 E CA 0.365 56.707 56.400 -0.096 0.000 0.808 262 E CB 0.177 29.821 29.700 -0.093 0.000 0.768 262 E HN 0.266 nan 8.360 nan 0.000 0.453 263 R N -0.012 120.323 120.500 -0.275 0.000 2.148 263 R HA -0.024 4.317 4.340 0.002 0.000 0.227 263 R C 0.145 175.981 176.300 -0.773 0.000 1.103 263 R CA 0.766 56.522 56.100 -0.574 0.000 0.983 263 R CB 0.008 29.806 30.300 -0.838 0.000 0.874 263 R HN 0.103 nan 8.270 nan 0.000 0.451 264 F N 0.871 120.751 119.950 -0.116 0.000 2.564 264 F HA 0.324 4.853 4.527 0.003 0.000 0.361 264 F C -1.595 174.148 175.800 -0.095 0.000 1.161 264 F CA -2.724 55.201 58.000 -0.125 0.000 1.198 264 F CB 1.647 40.514 39.000 -0.223 0.000 1.424 264 F HN -0.165 nan 8.300 nan 0.000 0.517 265 P HA -0.196 nan 4.420 nan 0.000 0.225 265 P C 1.375 178.712 177.300 0.061 0.000 1.148 265 P CA 1.091 64.215 63.100 0.041 0.000 0.779 265 P CB 0.187 31.899 31.700 0.021 0.000 0.780 266 Q N -0.158 119.700 119.800 0.097 0.000 2.488 266 Q HA -0.024 4.317 4.340 0.002 0.000 0.211 266 Q C 0.462 176.503 176.000 0.068 0.000 0.967 266 Q CA 0.524 56.393 55.803 0.109 0.000 0.926 266 Q CB -0.720 28.120 28.738 0.170 0.000 0.992 266 Q HN 0.306 nan 8.270 nan 0.000 0.506 267 L N 1.790 123.007 121.223 -0.010 0.000 2.326 267 L HA 0.183 4.524 4.340 0.002 0.000 0.278 267 L C 1.551 178.413 176.870 -0.014 0.000 1.092 267 L CA -0.212 54.575 54.840 -0.088 0.000 0.810 267 L CB 1.160 43.123 42.059 -0.160 0.000 1.153 267 L HN 0.134 nan 8.230 nan 0.000 0.439 268 Q N 2.319 122.119 119.800 -0.000 0.000 2.204 268 Q HA -0.001 4.340 4.340 0.002 0.000 0.198 268 Q C -0.331 175.675 176.000 0.010 0.000 0.946 268 Q CA 0.778 56.591 55.803 0.016 0.000 0.859 268 Q CB 0.639 29.395 28.738 0.029 0.000 0.946 268 Q HN 0.803 nan 8.270 nan 0.000 0.474 269 E N -1.783 118.422 120.200 0.009 0.000 2.401 269 E HA 0.500 4.852 4.350 0.002 0.000 0.280 269 E C -1.510 175.114 176.600 0.039 0.000 1.039 269 E CA -0.965 55.446 56.400 0.018 0.000 0.814 269 E CB 1.750 31.458 29.700 0.013 0.000 1.275 269 E HN -0.065 nan 8.360 nan 0.000 0.448 270 V N 1.559 121.501 119.914 0.048 0.000 2.531 270 V HA 0.418 4.539 4.120 0.002 0.000 0.301 270 V C -1.390 174.735 176.094 0.053 0.000 1.034 270 V CA -0.871 61.448 62.300 0.032 0.000 0.865 270 V CB 1.146 32.968 31.823 -0.002 0.000 0.995 270 V HN 0.735 nan 8.190 nan 0.000 0.424 271 Y N 4.860 125.066 120.300 -0.157 0.000 2.377 271 Y HA 0.782 5.333 4.550 0.002 0.000 0.339 271 Y C -1.334 174.424 175.900 -0.236 0.000 1.011 271 Y CA -1.564 56.473 58.100 -0.104 0.000 1.093 271 Y CB 1.632 40.042 38.460 -0.084 0.000 1.201 271 Y HN 0.519 nan 8.280 nan 0.000 0.455 272 F N 3.733 123.300 119.950 -0.639 0.000 2.482 272 F HA 0.447 4.975 4.527 0.002 0.000 0.331 272 F C -0.375 174.964 175.800 -0.768 0.000 1.115 272 F CA -0.734 56.959 58.000 -0.510 0.000 0.955 272 F CB 1.871 40.771 39.000 -0.166 0.000 1.136 272 F HN 0.427 nan 8.300 nan 0.000 0.452 273 E N 2.043 122.061 120.200 -0.303 0.000 2.207 273 E HA 0.351 4.703 4.350 0.002 0.000 0.250 273 E C -1.084 175.529 176.600 0.022 0.000 0.890 273 E CA -0.565 55.764 56.400 -0.119 0.000 0.749 273 E CB 1.585 31.238 29.700 -0.079 0.000 1.193 273 E HN 0.584 nan 8.360 nan 0.000 0.423 274 S N 2.876 118.617 115.700 0.068 0.000 2.621 274 S HA 0.555 5.027 4.470 0.002 0.000 0.302 274 S C -0.315 174.331 174.600 0.078 0.000 1.093 274 S CA -0.874 57.360 58.200 0.058 0.000 1.017 274 S CB 1.974 65.172 63.200 -0.004 0.000 1.077 274 S HN 0.394 nan 8.310 nan 0.000 0.517 275 Q N 0.948 120.760 119.800 0.020 0.000 2.372 275 Q HA 0.440 4.782 4.340 0.002 0.000 0.273 275 Q C -1.467 174.344 176.000 -0.314 0.000 1.078 275 Q CA -0.848 54.903 55.803 -0.087 0.000 0.806 275 Q CB 1.869 30.523 28.738 -0.140 0.000 1.332 275 Q HN 0.702 nan 8.270 nan 0.000 0.435 276 N N 1.477 119.922 118.700 -0.425 0.000 2.426 276 N HA 0.129 4.870 4.740 0.002 0.000 0.257 276 N C -0.900 174.142 175.510 -0.781 0.000 1.002 276 N CA 0.071 52.840 53.050 -0.468 0.000 0.942 276 N CB 0.500 38.778 38.487 -0.348 0.000 1.112 276 N HN 0.592 nan 8.380 nan 0.000 0.499 277 H N 1.951 120.748 119.070 -0.455 0.000 2.505 277 H HA 0.165 4.723 4.556 0.002 0.000 0.260 277 H C -0.169 175.023 175.328 -0.226 0.000 1.168 277 H CA -0.274 55.499 56.048 -0.459 0.000 0.945 277 H CB 0.213 29.419 29.762 -0.926 0.000 1.800 277 H HN 0.359 nan 8.280 nan 0.000 0.586 278 T N 2.154 116.634 114.554 -0.123 0.000 2.902 278 T HA -0.059 4.293 4.350 0.002 0.000 0.301 278 T C 0.526 175.273 174.700 0.077 0.000 1.012 278 T CA -0.103 61.940 62.100 -0.095 0.000 1.151 278 T CB 0.614 69.424 68.868 -0.096 0.000 0.946 278 T HN 0.228 nan 8.240 nan 0.000 0.542 279 W N 2.057 123.423 121.300 0.109 0.000 2.150 279 W HA 0.197 4.858 4.660 0.002 0.000 0.341 279 W C 0.407 177.018 176.519 0.152 0.000 1.276 279 W CA -0.812 56.605 57.345 0.120 0.000 1.238 279 W CB -0.105 29.405 29.460 0.083 0.000 1.128 279 W HN 0.501 nan 8.180 nan 0.000 0.581 280 D N 1.328 121.980 120.400 0.420 0.000 2.264 280 D HA 0.080 4.721 4.640 0.002 0.000 0.250 280 D C 0.057 176.584 176.300 0.378 0.000 1.113 280 D CA -0.258 53.931 54.000 0.314 0.000 0.871 280 D CB 1.115 42.037 40.800 0.203 0.000 1.167 280 D HN 0.037 nan 8.370 nan 0.000 0.447 281 K N 2.708 123.311 120.400 0.339 0.000 2.368 281 K HA 0.094 4.416 4.320 0.002 0.000 0.282 281 K C 0.570 177.192 176.600 0.036 0.000 1.035 281 K CA -0.327 56.061 56.287 0.168 0.000 0.973 281 K CB 0.653 33.231 32.500 0.129 0.000 0.957 281 K HN 0.304 nan 8.250 nan 0.000 0.474 282 I N 3.402 123.932 120.570 -0.067 0.000 3.443 282 I HA 0.028 4.199 4.170 0.002 0.000 0.277 282 I C 0.180 176.252 176.117 -0.075 0.000 1.169 282 I CA 0.450 61.722 61.300 -0.046 0.000 1.419 282 I CB 0.625 38.599 38.000 -0.043 0.000 1.331 282 I HN 0.269 nan 8.210 nan 0.000 0.458 283 V N 2.081 121.911 119.914 -0.140 0.000 2.407 283 V HA 0.292 4.413 4.120 0.002 0.000 0.291 283 V C 0.807 176.807 176.094 -0.157 0.000 1.018 283 V CA -0.492 61.735 62.300 -0.121 0.000 0.842 283 V CB 1.692 33.451 31.823 -0.105 0.000 0.996 283 V HN 0.228 nan 8.190 nan 0.000 0.426 284 E N 2.710 122.855 120.200 -0.093 0.000 2.250 284 E HA 0.104 4.455 4.350 0.002 0.000 0.192 284 E C 0.450 177.021 176.600 -0.049 0.000 0.986 284 E CA 0.357 56.715 56.400 -0.070 0.000 0.849 284 E CB 0.979 30.663 29.700 -0.027 0.000 0.797 284 E HN 0.735 nan 8.360 nan 0.000 0.482 285 E N 0.866 121.041 120.200 -0.042 0.000 2.263 285 E HA 0.373 4.724 4.350 0.002 0.000 0.268 285 E C -1.486 175.097 176.600 -0.028 0.000 0.884 285 E CA -0.319 56.066 56.400 -0.026 0.000 0.766 285 E CB 1.497 31.188 29.700 -0.014 0.000 1.196 285 E HN -0.039 nan 8.360 nan 0.000 0.416 286 I N 5.151 125.708 120.570 -0.022 0.000 2.406 286 I HA 0.343 4.514 4.170 0.002 0.000 0.290 286 I C -2.197 173.914 176.117 -0.010 0.000 0.999 286 I CA -2.410 58.879 61.300 -0.019 0.000 1.124 286 I CB 1.807 39.795 38.000 -0.020 0.000 1.289 286 I HN 0.370 nan 8.210 nan 0.000 0.441 287 P HA 0.010 nan 4.420 nan 0.000 0.262 287 P C -0.119 177.179 177.300 -0.003 0.000 1.182 287 P CA 0.390 63.486 63.100 -0.005 0.000 0.761 287 P CB 0.275 31.972 31.700 -0.005 0.000 0.795 288 E N -1.275 118.924 120.200 -0.001 0.000 3.496 288 E HA -0.196 4.155 4.350 0.002 0.000 0.300 288 E C 0.011 176.612 176.600 0.002 0.000 0.877 288 E CA 0.962 57.363 56.400 0.001 0.000 1.050 288 E CB -1.408 28.293 29.700 0.000 0.000 1.532 288 E HN 0.457 nan 8.360 nan 0.000 0.447 289 S N -1.216 114.486 115.700 0.003 0.000 2.564 289 S HA 0.416 4.887 4.470 0.002 0.000 0.274 289 S C -0.146 174.459 174.600 0.008 0.000 1.124 289 S CA -0.649 57.554 58.200 0.005 0.000 0.869 289 S CB 1.780 64.983 63.200 0.004 0.000 1.105 289 S HN 0.126 nan 8.310 nan 0.000 0.472 290 E N 1.325 121.533 120.200 0.014 0.000 2.476 290 E HA 0.251 4.602 4.350 0.002 0.000 0.191 290 E C 0.910 177.527 176.600 0.028 0.000 1.064 290 E CA 0.172 56.584 56.400 0.020 0.000 0.866 290 E CB 0.158 29.871 29.700 0.022 0.000 0.952 290 E HN 0.602 nan 8.360 nan 0.000 0.492 291 G N 0.600 109.413 108.800 0.022 0.000 2.537 291 G HA2 0.462 4.424 3.960 0.002 0.000 0.273 291 G HA3 0.462 4.424 3.960 0.002 0.000 0.273 291 G C -0.387 174.513 174.900 0.001 0.000 1.189 291 G CA -0.406 44.711 45.100 0.027 0.000 0.881 291 G HN -0.026 nan 8.290 nan 0.000 0.535 292 K N -0.986 119.410 120.400 -0.007 0.000 2.556 292 K HA 0.537 4.858 4.320 0.002 0.000 0.274 292 K C -1.403 175.079 176.600 -0.197 0.000 0.966 292 K CA -0.706 55.499 56.287 -0.138 0.000 0.865 292 K CB 2.898 35.275 32.500 -0.204 0.000 1.444 292 K HN 0.303 nan 8.250 nan 0.000 0.433 293 V N 2.216 121.930 119.914 -0.333 0.000 2.555 293 V HA 0.551 4.672 4.120 0.002 0.000 0.302 293 V C -1.319 174.527 176.094 -0.414 0.000 1.038 293 V CA -0.685 61.461 62.300 -0.257 0.000 0.887 293 V CB 1.059 32.803 31.823 -0.131 0.000 0.991 293 V HN 0.618 nan 8.190 nan 0.000 0.434 294 Y N 1.170 121.452 120.300 -0.030 0.000 2.634 294 Y HA 0.785 5.336 4.550 0.002 0.000 0.340 294 Y C 0.309 176.126 175.900 -0.139 0.000 1.058 294 Y CA -0.727 57.369 58.100 -0.006 0.000 1.081 294 Y CB 2.492 41.038 38.460 0.143 0.000 1.295 294 Y HN 0.577 nan 8.280 nan 0.000 0.487 295 T N -0.208 114.408 114.554 0.103 0.000 2.816 295 T HA 0.293 4.644 4.350 0.002 0.000 0.299 295 T C -1.427 173.301 174.700 0.048 0.000 1.230 295 T CA -0.840 61.242 62.100 -0.031 0.000 1.007 295 T CB 1.144 70.014 68.868 0.004 0.000 1.289 295 T HN 0.508 nan 8.240 nan 0.000 0.508 296 E N 2.876 123.093 120.200 0.027 0.000 2.413 296 E HA 0.244 4.596 4.350 0.002 0.000 0.263 296 E C -1.852 174.857 176.600 0.181 0.000 1.015 296 E CA -1.097 55.402 56.400 0.165 0.000 0.916 296 E CB 0.686 30.468 29.700 0.135 0.000 0.947 296 E HN 0.435 nan 8.360 nan 0.000 0.440 297 P HA 0.226 nan 4.420 nan 0.000 0.293 297 P C -0.133 177.246 177.300 0.131 0.000 1.304 297 P CA -0.561 62.639 63.100 0.167 0.000 0.767 297 P CB 0.984 32.786 31.700 0.170 0.000 1.247 298 R N -0.222 120.339 120.500 0.102 0.000 2.774 298 R HA 0.118 4.459 4.340 0.002 0.000 0.269 298 R C -1.306 175.055 176.300 0.101 0.000 1.068 298 R CA -1.012 55.139 56.100 0.085 0.000 1.180 298 R CB -0.883 29.454 30.300 0.062 0.000 1.077 298 R HN 0.371 nan 8.270 nan 0.000 0.513 299 P HA -0.070 nan 4.420 nan 0.000 0.216 299 P C -1.866 175.527 177.300 0.156 0.000 1.150 299 P CA 0.996 64.175 63.100 0.132 0.000 0.843 299 P CB -0.816 30.947 31.700 0.106 0.000 0.787 300 P HA -0.008 nan 4.420 nan 0.000 0.265 300 P C -0.897 176.405 177.300 0.004 0.000 1.193 300 P CA 0.386 63.481 63.100 -0.008 0.000 0.765 300 P CB -0.268 31.402 31.700 -0.050 0.000 0.823 301 Y N -0.078 120.178 120.300 -0.074 0.000 2.391 301 Y HA 0.726 5.277 4.550 0.002 0.000 0.341 301 Y C 0.299 176.099 175.900 -0.167 0.000 0.965 301 Y CA -1.628 56.332 58.100 -0.234 0.000 1.067 301 Y CB 0.793 39.023 38.460 -0.384 0.000 1.199 301 Y HN 0.473 nan 8.280 nan 0.000 0.450 302 G N 2.833 111.534 108.800 -0.166 0.000 2.569 302 G HA2 0.449 4.410 3.960 0.002 0.000 0.249 302 G HA3 0.449 4.410 3.960 0.002 0.000 0.249 302 G C -1.329 173.567 174.900 -0.007 0.000 1.216 302 G CA -0.459 44.514 45.100 -0.211 0.000 0.845 302 G HN 0.909 nan 8.290 nan 0.000 0.568 303 F N -1.454 118.433 119.950 -0.106 0.000 2.631 303 F HA 0.779 5.307 4.527 0.002 0.000 0.308 303 F C -1.086 174.677 175.800 -0.061 0.000 1.097 303 F CA -1.534 56.441 58.000 -0.040 0.000 0.952 303 F CB 1.845 40.893 39.000 0.080 0.000 1.307 303 F HN 0.370 nan 8.300 nan 0.000 0.450 304 Q N 1.766 121.662 119.800 0.159 0.000 2.305 304 Q HA 0.646 4.987 4.340 0.002 0.000 0.271 304 Q C -1.648 174.460 176.000 0.180 0.000 1.046 304 Q CA -0.346 55.496 55.803 0.066 0.000 0.798 304 Q CB 2.342 31.049 28.738 -0.053 0.000 1.286 304 Q HN 0.915 nan 8.270 nan 0.000 0.435 305 C N 2.419 121.849 119.300 0.216 0.000 2.369 305 C HA 0.841 5.303 4.460 0.002 0.000 0.322 305 C C -1.036 174.149 174.990 0.326 0.000 1.258 305 C CA -0.804 58.340 59.018 0.210 0.000 1.487 305 C CB -0.292 27.642 27.740 0.323 0.000 2.165 305 C HN 0.816 nan 8.230 nan 0.000 0.483 306 F N 1.442 121.434 119.950 0.069 0.000 2.635 306 F HA 0.552 5.081 4.527 0.002 0.000 0.314 306 F C -0.395 175.567 175.800 0.270 0.000 1.119 306 F CA 0.002 58.098 58.000 0.161 0.000 1.000 306 F CB 1.692 40.748 39.000 0.093 0.000 1.278 306 F HN 0.517 nan 8.300 nan 0.000 0.446 307 T N 5.009 119.330 114.554 -0.388 0.000 2.771 307 T HA 0.606 4.958 4.350 0.002 0.000 0.281 307 T C -0.925 173.462 174.700 -0.522 0.000 0.982 307 T CA -0.569 61.396 62.100 -0.226 0.000 0.978 307 T CB 1.432 70.253 68.868 -0.079 0.000 0.930 307 T HN 0.363 nan 8.240 nan 0.000 0.447 308 V N 4.207 124.048 119.914 -0.121 0.000 2.394 308 V HA 0.593 4.714 4.120 0.002 0.000 0.282 308 V C 0.817 176.907 176.094 -0.007 0.000 1.031 308 V CA -0.831 61.455 62.300 -0.023 0.000 0.881 308 V CB 1.207 33.085 31.823 0.092 0.000 0.982 308 V HN 1.088 nan 8.190 nan 0.000 0.451 309 T N 1.259 115.810 114.554 -0.006 0.000 2.948 309 T HA 0.303 4.655 4.350 0.002 0.000 0.285 309 T C 0.757 175.466 174.700 0.015 0.000 1.019 309 T CA -0.673 61.430 62.100 0.005 0.000 1.013 309 T CB 1.735 70.604 68.868 0.001 0.000 1.117 309 T HN 0.395 nan 8.240 nan 0.000 0.533 310 Q N 0.509 120.317 119.800 0.013 0.000 2.197 310 Q HA -0.142 4.200 4.340 0.002 0.000 0.207 310 Q C 1.493 177.505 176.000 0.021 0.000 0.984 310 Q CA 1.702 57.513 55.803 0.013 0.000 0.869 310 Q CB -0.287 28.459 28.738 0.014 0.000 0.906 310 Q HN 0.825 nan 8.270 nan 0.000 0.426 311 E N 0.603 120.820 120.200 0.028 0.000 2.438 311 E HA -0.007 4.344 4.350 0.002 0.000 0.192 311 E C -0.118 176.519 176.600 0.061 0.000 1.110 311 E CA -0.083 56.340 56.400 0.038 0.000 0.893 311 E CB 0.224 29.944 29.700 0.034 0.000 0.990 311 E HN 0.289 nan 8.360 nan 0.000 0.490 312 D N 0.000 120.444 120.400 0.073 0.000 6.856 312 D HA 0.000 4.641 4.640 0.002 0.000 0.175 312 D CA 0.000 54.079 54.000 0.132 0.000 0.868 312 D CB 0.000 40.921 40.800 0.202 0.000 0.688 312 D HN 0.000 nan 8.370 nan 0.000 0.683