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 3iln_1_B DATA FIRST_RESID 7 DATA SEQUENCE RLPHWELVWS DEFDYNGLPD PAKWDYDVGG HGWGNQELQY YTRARIENAR DATA SEQUENCE VGGGVLIIEA RRESYEGREY TSARLVTRGK ASWTYGRFEI RARLPSGRGT DATA SEQUENCE WPAIWMLPDR QTYGSAYWPD NGEIDIAEHV GFNPDVVHGT VHTKAYNHLL DATA SEQUENCE GTQRGGSIRV PTARTDFHVY AIEWTPEEIR WFVDDSLYYR FPNERLTNPE DATA SEQUENCE ADWRHWPFDQ PFHLIMNIAV GGTWGGQQGV DPEAFPAQLV VDYVRVYRWV DATA SEQUENCE E 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 0.000 176.278 176.300 -0.037 0.000 0.893 7 R CA 0.000 56.082 56.100 -0.030 0.000 0.921 7 R CB 0.000 30.264 30.300 -0.060 0.000 0.687 8 L N 4.291 125.500 121.223 -0.024 0.000 2.326 8 L HA 0.403 4.743 4.340 -0.001 0.000 0.278 8 L C -2.046 174.816 176.870 -0.012 0.000 1.092 8 L CA -1.575 53.247 54.840 -0.030 0.000 0.810 8 L CB 0.700 42.727 42.059 -0.054 0.000 1.153 8 L HN 0.357 nan 8.230 nan 0.000 0.439 9 P HA 0.155 nan 4.420 nan 0.000 0.271 9 P C -1.204 175.756 177.300 -0.567 0.000 1.226 9 P CA 0.273 63.116 63.100 -0.428 0.000 0.765 9 P CB 0.395 32.031 31.700 -0.107 0.000 0.835 10 H N 0.362 118.671 119.070 -1.268 0.000 2.967 10 H HA 0.254 4.810 4.556 -0.001 0.000 0.318 10 H C -1.508 173.281 175.328 -0.898 0.000 1.375 10 H CA -0.989 54.523 56.048 -0.894 0.000 1.132 10 H CB -0.017 29.546 29.762 -0.333 0.000 1.848 10 H HN 0.291 nan 8.280 nan 0.000 0.524 11 W N 1.511 122.748 121.300 -0.105 0.000 2.356 11 W HA 0.299 4.959 4.660 -0.001 0.000 0.311 11 W C 0.637 177.232 176.519 0.126 0.000 1.328 11 W CA -0.081 57.273 57.345 0.015 0.000 1.251 11 W CB 0.685 30.094 29.460 -0.085 0.000 1.280 11 W HN 0.570 nan 8.180 nan 0.000 0.524 12 E N 3.845 124.229 120.200 0.306 0.000 2.151 12 E HA 0.250 4.600 4.350 -0.001 0.000 0.275 12 E C -1.128 175.646 176.600 0.290 0.000 0.936 12 E CA -1.170 55.398 56.400 0.279 0.000 0.777 12 E CB 1.086 30.791 29.700 0.010 0.000 1.108 12 E HN 0.352 nan 8.360 nan 0.000 0.401 13 L N 6.208 127.531 121.223 0.166 0.000 2.500 13 L HA 0.016 4.355 4.340 -0.001 0.000 0.272 13 L C 0.553 177.349 176.870 -0.124 0.000 1.149 13 L CA 0.570 55.234 54.840 -0.294 0.000 0.897 13 L CB 1.174 43.042 42.059 -0.318 0.000 1.178 13 L HN 0.644 nan 8.230 nan 0.000 0.473 14 V N 2.679 122.525 119.914 -0.114 0.000 3.621 14 V HA 0.378 4.497 4.120 -0.001 0.000 0.263 14 V C -0.007 176.211 176.094 0.207 0.000 1.272 14 V CA -0.390 61.950 62.300 0.067 0.000 1.080 14 V CB -0.528 31.385 31.823 0.150 0.000 0.816 14 V HN 0.786 nan 8.190 nan 0.000 0.451 15 W N 0.542 121.768 121.300 -0.124 0.000 3.707 15 W HA 0.645 5.304 4.660 -0.001 0.000 0.294 15 W C -1.045 175.382 176.519 -0.154 0.000 1.248 15 W CA 0.495 57.821 57.345 -0.033 0.000 1.217 15 W CB 1.576 31.196 29.460 0.267 0.000 1.306 15 W HN 0.266 nan 8.180 nan 0.000 0.532 16 S N 3.420 118.752 115.700 -0.614 0.000 2.588 16 S HA 0.579 5.049 4.470 -0.001 0.000 0.269 16 S C -2.151 171.929 174.600 -0.866 0.000 1.157 16 S CA -0.864 57.014 58.200 -0.536 0.000 0.824 16 S CB 2.299 65.314 63.200 -0.310 0.000 1.126 16 S HN 0.433 nan 8.310 nan 0.000 0.464 17 D N 0.015 120.095 120.400 -0.535 0.000 2.686 17 D HA 0.352 4.991 4.640 -0.001 0.000 0.249 17 D C -0.008 176.007 176.300 -0.475 0.000 1.260 17 D CA -0.354 53.313 54.000 -0.555 0.000 0.910 17 D CB 1.822 42.265 40.800 -0.594 0.000 1.323 17 D HN 0.526 nan 8.370 nan 0.000 0.561 18 E N 2.576 122.625 120.200 -0.252 0.000 2.489 18 E HA 0.027 4.377 4.350 -0.001 0.000 0.193 18 E C 0.225 176.862 176.600 0.061 0.000 1.057 18 E CA -0.147 56.235 56.400 -0.030 0.000 0.866 18 E CB 0.080 29.770 29.700 -0.016 0.000 0.916 18 E HN 0.509 nan 8.360 nan 0.000 0.500 19 F N 1.485 121.477 119.950 0.070 0.000 3.027 19 F HA -0.209 4.318 4.527 -0.001 0.000 0.276 19 F C 0.272 175.908 175.800 -0.273 0.000 0.967 19 F CA 0.879 58.725 58.000 -0.257 0.000 0.929 19 F CB -2.190 36.691 39.000 -0.199 0.000 0.873 19 F HN 0.088 nan 8.300 nan 0.000 0.787 20 D N -1.447 118.966 120.400 0.023 0.000 2.358 20 D HA 0.202 4.841 4.640 -0.001 0.000 0.224 20 D C 0.359 176.722 176.300 0.104 0.000 1.123 20 D CA -0.087 53.942 54.000 0.048 0.000 0.833 20 D CB -0.403 40.437 40.800 0.067 0.000 0.946 20 D HN 0.497 nan 8.370 nan 0.000 0.505 21 Y N -0.917 119.444 120.300 0.103 0.000 2.654 21 Y HA 0.643 5.192 4.550 -0.001 0.000 0.328 21 Y C -0.493 175.465 175.900 0.096 0.000 1.174 21 Y CA -1.727 56.425 58.100 0.087 0.000 1.293 21 Y CB 0.729 39.242 38.460 0.088 0.000 1.464 21 Y HN -0.329 nan 8.280 nan 0.000 0.559 22 N N -0.392 118.476 118.700 0.280 0.000 2.346 22 N HA 0.605 5.345 4.740 -0.001 0.000 0.289 22 N C -0.398 175.252 175.510 0.234 0.000 1.027 22 N CA 0.024 53.173 53.050 0.164 0.000 0.864 22 N CB 2.056 40.609 38.487 0.112 0.000 1.370 22 N HN 1.154 nan 8.380 nan 0.000 0.481 23 G N 0.775 109.685 108.800 0.183 0.000 2.250 23 G HA2 -0.100 3.860 3.960 -0.001 0.000 0.196 23 G HA3 -0.100 3.860 3.960 -0.001 0.000 0.196 23 G C -1.296 173.733 174.900 0.215 0.000 1.308 23 G CA -0.962 44.249 45.100 0.186 0.000 1.207 23 G HN 0.376 nan 8.290 nan 0.000 0.505 24 L N 2.298 123.668 121.223 0.244 0.000 2.453 24 L HA 0.402 4.742 4.340 -0.001 0.000 0.261 24 L C -1.732 175.382 176.870 0.406 0.000 1.179 24 L CA -1.567 53.440 54.840 0.278 0.000 0.813 24 L CB 0.832 43.052 42.059 0.267 0.000 1.110 24 L HN 0.290 nan 8.230 nan 0.000 0.466 25 P HA -0.118 nan 4.420 nan 0.000 0.261 25 P C -0.744 176.857 177.300 0.502 0.000 1.173 25 P CA 0.029 63.394 63.100 0.442 0.000 0.760 25 P CB 0.208 31.975 31.700 0.112 0.000 0.783 26 D N 5.906 126.632 120.400 0.544 0.000 2.479 26 D HA -0.066 4.574 4.640 -0.001 0.000 0.257 26 D C -1.023 175.425 176.300 0.247 0.000 1.230 26 D CA -1.398 52.693 54.000 0.151 0.000 0.912 26 D CB 0.357 41.090 40.800 -0.111 0.000 1.130 26 D HN 0.240 nan 8.370 nan 0.000 0.515 27 P HA -0.151 nan 4.420 nan 0.000 0.223 27 P C 0.780 178.140 177.300 0.101 0.000 1.144 27 P CA 0.820 64.018 63.100 0.164 0.000 0.783 27 P CB 0.178 31.958 31.700 0.133 0.000 0.771 28 A N -0.231 122.622 122.820 0.054 0.000 2.123 28 A HA -0.022 4.298 4.320 -0.001 0.000 0.214 28 A C 2.138 179.743 177.584 0.036 0.000 1.152 28 A CA 0.982 53.034 52.037 0.024 0.000 0.728 28 A CB -0.435 18.556 19.000 -0.014 0.000 0.814 28 A HN 0.144 nan 8.150 nan 0.000 0.464 29 K N -2.731 117.685 120.400 0.027 0.000 2.436 29 K HA 0.133 4.452 4.320 -0.001 0.000 0.198 29 K C -0.861 175.567 176.600 -0.286 0.000 1.174 29 K CA 0.062 56.321 56.287 -0.046 0.000 0.951 29 K CB 0.588 32.935 32.500 -0.256 0.000 1.040 29 K HN 0.531 nan 8.250 nan 0.000 0.536 30 W N 0.902 122.303 121.300 0.169 0.000 2.819 30 W HA 0.325 4.984 4.660 -0.001 0.000 0.337 30 W C -0.304 176.159 176.519 -0.094 0.000 1.077 30 W CA -0.768 56.609 57.345 0.053 0.000 1.226 30 W CB 1.412 30.903 29.460 0.052 0.000 1.419 30 W HN -0.184 nan 8.180 nan 0.000 0.502 31 D N 0.165 120.616 120.400 0.085 0.000 2.585 31 D HA 0.466 5.105 4.640 -0.001 0.000 0.254 31 D C -1.691 174.464 176.300 -0.243 0.000 1.067 31 D CA -0.930 53.045 54.000 -0.042 0.000 1.090 31 D CB 1.737 42.557 40.800 0.033 0.000 1.408 31 D HN 0.256 nan 8.370 nan 0.000 0.554 32 Y N 0.408 120.768 120.300 0.101 0.000 2.350 32 Y HA 0.281 4.831 4.550 -0.001 0.000 0.338 32 Y C 0.009 175.938 175.900 0.048 0.000 0.961 32 Y CA -0.969 57.166 58.100 0.058 0.000 1.100 32 Y CB 1.543 40.052 38.460 0.082 0.000 1.179 32 Y HN 0.026 nan 8.280 nan 0.000 0.454 33 D N 2.655 123.111 120.400 0.094 0.000 2.350 33 D HA 0.371 5.011 4.640 -0.001 0.000 0.249 33 D C -0.708 175.749 176.300 0.262 0.000 1.119 33 D CA 0.255 54.348 54.000 0.155 0.000 0.886 33 D CB 1.805 42.553 40.800 -0.085 0.000 1.195 33 D HN 0.191 nan 8.370 nan 0.000 0.437 34 V N 0.834 121.037 119.914 0.482 0.000 2.709 34 V HA 0.867 4.987 4.120 -0.001 0.000 0.308 34 V C 0.477 176.840 176.094 0.449 0.000 1.062 34 V CA -0.548 61.990 62.300 0.397 0.000 0.901 34 V CB 1.715 33.710 31.823 0.288 0.000 1.003 34 V HN 0.827 nan 8.190 nan 0.000 0.425 35 G N 2.430 111.240 108.800 0.018 0.000 2.326 35 G HA2 0.469 4.428 3.960 -0.001 0.000 0.413 35 G HA3 0.469 4.428 3.960 -0.001 0.000 0.413 35 G C -0.257 174.438 174.900 -0.341 0.000 1.444 35 G CA -0.161 44.796 45.100 -0.239 0.000 1.002 35 G HN 1.275 nan 8.290 nan 0.000 0.649 36 G N -0.867 107.816 108.800 -0.196 0.000 4.959 36 G HA2 0.522 4.481 3.960 -0.001 0.000 0.297 36 G HA3 0.522 4.481 3.960 -0.001 0.000 0.297 36 G C 0.358 175.251 174.900 -0.013 0.000 1.351 36 G CA 0.607 45.744 45.100 0.061 0.000 1.016 36 G HN 1.289 nan 8.290 nan 0.000 0.592 37 H N -2.400 116.505 119.070 -0.275 0.000 2.551 37 H HA 0.426 4.981 4.556 -0.001 0.000 0.271 37 H C 1.759 176.952 175.328 -0.224 0.000 0.984 37 H CA 0.239 56.125 56.048 -0.270 0.000 1.164 37 H CB 0.780 30.312 29.762 -0.384 0.000 1.437 37 H HN 0.423 nan 8.280 nan 0.000 0.550 38 G N -0.076 108.506 108.800 -0.364 0.000 2.284 38 G HA2 -0.295 3.664 3.960 -0.001 0.000 0.216 38 G HA3 -0.295 3.664 3.960 -0.001 0.000 0.216 38 G C 0.209 175.125 174.900 0.026 0.000 1.009 38 G CA -0.282 44.775 45.100 -0.072 0.000 0.625 38 G HN 0.447 nan 8.290 nan 0.000 0.501 39 W N -0.407 120.734 121.300 -0.265 0.000 4.706 39 W HA 0.037 4.697 4.660 -0.001 0.000 0.366 39 W C 1.767 178.261 176.519 -0.043 0.000 1.382 39 W CA 1.503 58.766 57.345 -0.136 0.000 0.832 39 W CB -1.767 27.616 29.460 -0.128 0.000 2.504 39 W HN 2.118 nan 8.180 nan 0.000 1.403 40 G N -1.270 107.585 108.800 0.092 0.000 2.212 40 G HA2 -0.419 3.540 3.960 -0.001 0.000 0.266 40 G HA3 -0.419 3.540 3.960 -0.001 0.000 0.266 40 G C 0.461 175.386 174.900 0.042 0.000 0.978 40 G CA 0.758 45.880 45.100 0.037 0.000 0.632 40 G HN 0.564 nan 8.290 nan 0.000 0.537 41 N N 0.121 118.874 118.700 0.088 0.000 2.241 41 N HA 0.369 5.109 4.740 -0.001 0.000 0.238 41 N C 0.470 176.064 175.510 0.140 0.000 1.244 41 N CA -0.006 53.126 53.050 0.137 0.000 0.880 41 N CB 0.525 39.159 38.487 0.244 0.000 1.179 41 N HN 0.422 nan 8.380 nan 0.000 0.513 42 Q N 0.471 120.326 119.800 0.093 0.000 2.435 42 Q HA -0.227 4.112 4.340 -0.001 0.000 0.312 42 Q C -1.019 175.036 176.000 0.092 0.000 1.333 42 Q CA 0.795 56.644 55.803 0.076 0.000 0.883 42 Q CB -1.463 27.313 28.738 0.063 0.000 1.170 42 Q HN 0.563 nan 8.270 nan 0.000 0.443 43 E N -0.049 120.213 120.200 0.104 0.000 2.349 43 E HA 0.180 4.529 4.350 -0.001 0.000 0.265 43 E C 0.925 177.556 176.600 0.051 0.000 1.064 43 E CA -0.297 56.156 56.400 0.087 0.000 0.886 43 E CB 0.633 30.366 29.700 0.055 0.000 1.036 43 E HN 0.274 nan 8.360 nan 0.000 0.413 44 L N 1.014 122.248 121.223 0.019 0.000 2.477 44 L HA -0.015 4.324 4.340 -0.001 0.000 0.220 44 L C 1.149 178.060 176.870 0.068 0.000 1.106 44 L CA -0.011 54.860 54.840 0.053 0.000 0.851 44 L CB -0.296 41.795 42.059 0.054 0.000 0.994 44 L HN 0.541 nan 8.230 nan 0.000 0.462 45 Q N 0.591 120.361 119.800 -0.049 0.000 2.306 45 Q HA -0.006 4.333 4.340 -0.001 0.000 0.241 45 Q C -1.276 174.677 176.000 -0.078 0.000 0.948 45 Q CA -0.248 55.504 55.803 -0.085 0.000 0.886 45 Q CB 1.051 29.613 28.738 -0.294 0.000 1.227 45 Q HN 0.179 nan 8.270 nan 0.000 0.457 46 Y N 2.649 122.907 120.300 -0.070 0.000 2.385 46 Y HA 0.273 4.823 4.550 -0.001 0.000 0.341 46 Y C -1.162 174.726 175.900 -0.019 0.000 0.965 46 Y CA -0.985 57.138 58.100 0.038 0.000 1.180 46 Y CB 0.558 39.127 38.460 0.182 0.000 1.139 46 Y HN 0.510 nan 8.280 nan 0.000 0.502 47 Y N 3.839 124.083 120.300 -0.094 0.000 2.465 47 Y HA 0.167 4.717 4.550 -0.001 0.000 0.331 47 Y C 0.926 176.856 175.900 0.050 0.000 1.102 47 Y CA -0.624 57.427 58.100 -0.082 0.000 1.358 47 Y CB 0.432 38.745 38.460 -0.245 0.000 1.213 47 Y HN 0.606 nan 8.280 nan 0.000 0.525 48 T N 1.776 116.497 114.554 0.278 0.000 2.943 48 T HA 0.530 4.879 4.350 -0.001 0.000 0.284 48 T C -0.259 174.482 174.700 0.067 0.000 1.015 48 T CA -1.249 60.986 62.100 0.225 0.000 1.042 48 T CB 1.587 70.463 68.868 0.014 0.000 1.055 48 T HN 0.614 nan 8.240 nan 0.000 0.500 49 R N 1.166 121.662 120.500 -0.007 0.000 2.229 49 R HA 0.495 4.835 4.340 -0.001 0.000 0.328 49 R C 0.570 176.518 176.300 -0.588 0.000 1.009 49 R CA 0.153 56.054 56.100 -0.332 0.000 0.864 49 R CB 0.150 30.415 30.300 -0.059 0.000 1.085 49 R HN 1.144 nan 8.270 nan 0.000 0.453 50 A N 3.896 125.838 122.820 -1.464 0.000 2.640 50 A HA -0.241 4.078 4.320 -0.001 0.000 0.300 50 A C 0.071 177.509 177.584 -0.243 0.000 1.499 50 A CA 1.304 52.908 52.037 -0.723 0.000 0.759 50 A CB -1.051 17.777 19.000 -0.286 0.000 1.048 50 A HN 0.850 nan 8.150 nan 0.000 0.450 51 R N -0.230 120.155 120.500 -0.192 0.000 2.239 51 R HA 0.539 4.878 4.340 -0.001 0.000 0.332 51 R C 1.076 177.374 176.300 -0.003 0.000 0.988 51 R CA -0.510 55.556 56.100 -0.056 0.000 0.859 51 R CB 0.140 30.406 30.300 -0.056 0.000 1.148 51 R HN 0.508 nan 8.270 nan 0.000 0.482 52 I N 3.654 124.236 120.570 0.021 0.000 2.399 52 I HA -0.251 3.919 4.170 -0.001 0.000 0.254 52 I C 1.104 177.235 176.117 0.023 0.000 1.146 52 I CA 1.755 63.078 61.300 0.038 0.000 1.412 52 I CB 0.248 38.273 38.000 0.042 0.000 1.076 52 I HN 0.724 nan 8.210 nan 0.000 0.432 53 E N -0.006 120.201 120.200 0.012 0.000 2.150 53 E HA -0.164 4.186 4.350 -0.001 0.000 0.193 53 E C 1.716 178.321 176.600 0.008 0.000 0.985 53 E CA 1.601 58.006 56.400 0.007 0.000 0.814 53 E CB -0.171 29.528 29.700 -0.001 0.000 0.752 53 E HN 0.644 nan 8.360 nan 0.000 0.466 54 N N -0.902 117.802 118.700 0.008 0.000 2.414 54 N HA 0.200 4.939 4.740 -0.001 0.000 0.177 54 N C -0.456 175.073 175.510 0.032 0.000 1.062 54 N CA 0.394 53.458 53.050 0.024 0.000 0.890 54 N CB 0.948 39.453 38.487 0.031 0.000 1.070 54 N HN -0.009 nan 8.380 nan 0.000 0.454 55 A N 1.406 124.255 122.820 0.048 0.000 2.446 55 A HA 0.612 4.931 4.320 -0.001 0.000 0.282 55 A C -0.946 176.664 177.584 0.045 0.000 1.102 55 A CA -0.700 51.367 52.037 0.049 0.000 0.737 55 A CB 0.652 19.765 19.000 0.189 0.000 1.212 55 A HN 0.278 nan 8.150 nan 0.000 0.434 56 R N 0.861 121.346 120.500 -0.025 0.000 2.584 56 R HA 0.754 5.093 4.340 -0.001 0.000 0.276 56 R C -1.927 174.323 176.300 -0.084 0.000 1.046 56 R CA -0.679 55.415 56.100 -0.010 0.000 0.906 56 R CB 1.641 31.940 30.300 -0.002 0.000 1.215 56 R HN 0.260 nan 8.270 nan 0.000 0.449 57 V N 1.730 121.612 119.914 -0.053 0.000 2.483 57 V HA 0.933 5.052 4.120 -0.001 0.000 0.295 57 V C 0.342 176.369 176.094 -0.112 0.000 1.035 57 V CA 0.149 62.349 62.300 -0.167 0.000 0.896 57 V CB 1.471 33.108 31.823 -0.311 0.000 0.986 57 V HN 1.092 nan 8.190 nan 0.000 0.447 58 G N 1.782 110.507 108.800 -0.125 0.000 2.358 58 G HA2 0.558 4.517 3.960 -0.001 0.000 0.301 58 G HA3 0.558 4.517 3.960 -0.001 0.000 0.301 58 G C 0.281 175.155 174.900 -0.044 0.000 1.539 58 G CA 0.105 45.169 45.100 -0.059 0.000 0.893 58 G HN 1.614 nan 8.290 nan 0.000 0.636 59 G N -0.970 107.818 108.800 -0.020 0.000 2.187 59 G HA2 0.310 4.269 3.960 -0.001 0.000 0.261 59 G HA3 0.310 4.269 3.960 -0.001 0.000 0.261 59 G C 1.987 176.876 174.900 -0.020 0.000 1.000 59 G CA 1.462 46.555 45.100 -0.012 0.000 0.718 59 G HN 2.935 nan 8.290 nan 0.000 0.519 60 G N -3.045 105.740 108.800 -0.025 0.000 2.141 60 G HA2 0.145 4.104 3.960 -0.001 0.000 0.242 60 G HA3 0.145 4.104 3.960 -0.001 0.000 0.242 60 G C 0.765 175.663 174.900 -0.003 0.000 0.982 60 G CA 1.321 46.413 45.100 -0.013 0.000 0.662 60 G HN 2.388 nan 8.290 nan 0.000 0.527 61 V N -2.729 117.163 119.914 -0.037 0.000 3.078 61 V HA 0.908 5.028 4.120 -0.001 0.000 0.311 61 V C -0.052 175.881 176.094 -0.269 0.000 1.138 61 V CA -1.275 60.981 62.300 -0.073 0.000 1.007 61 V CB 2.075 33.898 31.823 -0.000 0.000 1.045 61 V HN 1.136 nan 8.190 nan 0.000 0.432 62 L N 2.805 123.644 121.223 -0.641 0.000 2.312 62 L HA 0.687 5.026 4.340 -0.001 0.000 0.281 62 L C -0.540 176.074 176.870 -0.428 0.000 1.070 62 L CA 0.090 54.431 54.840 -0.832 0.000 0.805 62 L CB 0.708 41.699 42.059 -1.780 0.000 1.174 62 L HN 0.679 nan 8.230 nan 0.000 0.434 63 I N 6.230 126.630 120.570 -0.283 0.000 2.339 63 I HA 0.359 4.528 4.170 -0.001 0.000 0.290 63 I C -0.457 175.561 176.117 -0.164 0.000 0.994 63 I CA -0.316 60.879 61.300 -0.175 0.000 1.191 63 I CB 1.444 39.385 38.000 -0.098 0.000 1.343 63 I HN 0.538 nan 8.210 nan 0.000 0.458 64 I N 6.236 126.717 120.570 -0.148 0.000 2.321 64 I HA 0.284 4.454 4.170 -0.001 0.000 0.291 64 I C -0.126 175.964 176.117 -0.045 0.000 0.998 64 I CA -0.275 60.967 61.300 -0.097 0.000 1.227 64 I CB 1.344 39.278 38.000 -0.111 0.000 1.368 64 I HN 0.594 nan 8.210 nan 0.000 0.466 65 E N 5.462 125.659 120.200 -0.004 0.000 2.191 65 E HA 0.607 4.957 4.350 -0.001 0.000 0.263 65 E C -0.936 175.715 176.600 0.085 0.000 0.881 65 E CA -0.715 55.702 56.400 0.029 0.000 0.757 65 E CB 1.653 31.367 29.700 0.023 0.000 1.147 65 E HN 0.697 nan 8.360 nan 0.000 0.414 66 A N 5.050 127.953 122.820 0.139 0.000 2.320 66 A HA 0.526 4.846 4.320 -0.001 0.000 0.287 66 A C -0.367 177.450 177.584 0.388 0.000 1.181 66 A CA -0.333 51.857 52.037 0.254 0.000 0.831 66 A CB 0.429 19.633 19.000 0.339 0.000 1.102 66 A HN 0.676 nan 8.150 nan 0.000 0.513 67 R N 1.103 121.766 120.500 0.272 0.000 2.750 67 R HA 0.472 4.811 4.340 -0.001 0.000 0.281 67 R C -0.419 175.928 176.300 0.078 0.000 0.972 67 R CA -0.870 55.362 56.100 0.219 0.000 0.912 67 R CB 2.331 32.686 30.300 0.093 0.000 1.187 67 R HN 0.802 nan 8.270 nan 0.000 0.464 68 R N 2.563 123.030 120.500 -0.054 0.000 2.210 68 R HA 0.102 4.441 4.340 -0.001 0.000 0.338 68 R C -0.967 175.154 176.300 -0.298 0.000 1.062 68 R CA 0.058 55.867 56.100 -0.485 0.000 0.902 68 R CB 0.470 30.457 30.300 -0.522 0.000 1.050 68 R HN 0.828 nan 8.270 nan 0.000 0.461 69 E N 1.761 121.776 120.200 -0.308 0.000 2.388 69 E HA 0.097 4.446 4.350 -0.001 0.000 0.282 69 E C -1.581 174.950 176.600 -0.115 0.000 1.026 69 E CA -0.964 55.346 56.400 -0.150 0.000 0.820 69 E CB 0.934 30.603 29.700 -0.052 0.000 1.226 69 E HN 0.347 nan 8.360 nan 0.000 0.432 70 S N 1.843 117.500 115.700 -0.072 0.000 2.562 70 S HA 0.358 4.827 4.470 -0.001 0.000 0.281 70 S C -1.137 173.500 174.600 0.061 0.000 1.333 70 S CA -0.020 58.160 58.200 -0.034 0.000 1.052 70 S CB 0.116 63.284 63.200 -0.053 0.000 0.884 70 S HN 0.564 nan 8.310 nan 0.000 0.506 71 Y N 3.015 123.240 120.300 -0.125 0.000 2.215 71 Y HA 0.175 4.724 4.550 -0.001 0.000 0.314 71 Y C -0.513 175.211 175.900 -0.293 0.000 1.246 71 Y CA -0.324 57.665 58.100 -0.185 0.000 1.321 71 Y CB 0.325 38.690 38.460 -0.157 0.000 1.293 71 Y HN 0.849 nan 8.280 nan 0.000 0.387 72 E N 3.651 123.574 120.200 -0.462 0.000 2.389 72 E HA -0.235 4.114 4.350 -0.001 0.000 0.243 72 E C 1.098 177.641 176.600 -0.093 0.000 1.154 72 E CA 1.657 57.837 56.400 -0.367 0.000 0.723 72 E CB -1.530 27.727 29.700 -0.738 0.000 1.261 72 E HN 1.580 nan 8.360 nan 0.000 0.390 73 G N -0.761 108.000 108.800 -0.066 0.000 2.205 73 G HA2 -0.363 3.596 3.960 -0.001 0.000 0.261 73 G HA3 -0.363 3.596 3.960 -0.001 0.000 0.261 73 G C 0.360 175.282 174.900 0.038 0.000 0.980 73 G CA 0.751 45.848 45.100 -0.005 0.000 0.632 73 G HN 0.226 nan 8.290 nan 0.000 0.533 74 R N 0.231 120.777 120.500 0.078 0.000 2.596 74 R HA 0.575 4.914 4.340 -0.001 0.000 0.267 74 R C 0.958 177.281 176.300 0.038 0.000 1.026 74 R CA -0.357 55.807 56.100 0.107 0.000 1.087 74 R CB 0.819 31.250 30.300 0.218 0.000 1.132 74 R HN 0.436 nan 8.270 nan 0.000 0.531 75 E N 0.004 120.206 120.200 0.003 0.000 2.452 75 E HA 0.044 4.394 4.350 -0.001 0.000 0.197 75 E C -0.649 175.650 176.600 -0.502 0.000 1.022 75 E CA 0.387 56.663 56.400 -0.207 0.000 0.890 75 E CB 0.454 30.044 29.700 -0.183 0.000 0.918 75 E HN 0.438 nan 8.360 nan 0.000 0.496 76 Y N -0.406 119.841 120.300 -0.087 0.000 2.553 76 Y HA 0.325 4.874 4.550 -0.001 0.000 0.347 76 Y C -0.039 175.820 175.900 -0.069 0.000 1.019 76 Y CA -0.877 57.132 58.100 -0.151 0.000 1.032 76 Y CB 2.196 40.500 38.460 -0.260 0.000 1.284 76 Y HN -0.147 nan 8.280 nan 0.000 0.466 77 T N -1.723 112.875 114.554 0.074 0.000 2.924 77 T HA 0.868 5.217 4.350 -0.001 0.000 0.291 77 T C -0.554 174.176 174.700 0.049 0.000 1.045 77 T CA -0.666 61.440 62.100 0.009 0.000 1.015 77 T CB 2.085 70.849 68.868 -0.173 0.000 1.103 77 T HN 0.655 nan 8.240 nan 0.000 0.496 78 S N -0.542 115.198 115.700 0.066 0.000 2.724 78 S HA 0.795 5.265 4.470 -0.001 0.000 0.278 78 S C -1.835 172.926 174.600 0.268 0.000 1.190 78 S CA -0.288 58.005 58.200 0.156 0.000 0.860 78 S CB 0.797 64.101 63.200 0.173 0.000 1.206 78 S HN 1.588 nan 8.310 nan 0.000 0.507 79 A N 0.886 123.856 122.820 0.250 0.000 2.435 79 A HA 0.868 5.188 4.320 -0.001 0.000 0.304 79 A C -0.828 176.622 177.584 -0.223 0.000 1.064 79 A CA -0.623 51.489 52.037 0.125 0.000 0.727 79 A CB 1.519 20.574 19.000 0.091 0.000 1.284 79 A HN 0.735 nan 8.150 nan 0.000 0.415 80 R N 2.831 123.025 120.500 -0.510 0.000 2.487 80 R HA 0.492 4.831 4.340 -0.001 0.000 0.288 80 R C -1.564 174.525 176.300 -0.351 0.000 1.394 80 R CA -0.345 55.289 56.100 -0.776 0.000 1.155 80 R CB 0.252 29.537 30.300 -1.691 0.000 1.156 80 R HN 0.717 nan 8.270 nan 0.000 0.553 81 L N 4.821 125.901 121.223 -0.238 0.000 2.349 81 L HA 0.485 4.825 4.340 -0.001 0.000 0.275 81 L C 0.176 177.078 176.870 0.054 0.000 1.115 81 L CA -0.796 53.949 54.840 -0.160 0.000 0.820 81 L CB 1.291 43.159 42.059 -0.319 0.000 1.135 81 L HN 0.368 nan 8.230 nan 0.000 0.445 82 V N -0.851 119.162 119.914 0.164 0.000 3.007 82 V HA 0.492 4.611 4.120 -0.001 0.000 0.311 82 V C 0.459 176.655 176.094 0.170 0.000 1.120 82 V CA -0.296 62.095 62.300 0.152 0.000 0.980 82 V CB 1.722 33.521 31.823 -0.039 0.000 1.033 82 V HN 0.812 nan 8.190 nan 0.000 0.429 83 T N -1.224 113.336 114.554 0.010 0.000 3.086 83 T HA 0.191 4.540 4.350 -0.001 0.000 0.250 83 T C 0.852 175.366 174.700 -0.310 0.000 1.074 83 T CA 0.117 62.069 62.100 -0.246 0.000 0.988 83 T CB -0.228 68.365 68.868 -0.459 0.000 0.988 83 T HN 0.892 nan 8.240 nan 0.000 0.530 84 R N 1.223 121.490 120.500 -0.387 0.000 2.504 84 R HA 0.274 4.613 4.340 -0.001 0.000 0.291 84 R C 1.471 177.552 176.300 -0.365 0.000 0.974 84 R CA 1.379 57.074 56.100 -0.674 0.000 1.077 84 R CB -0.616 29.087 30.300 -0.996 0.000 0.926 84 R HN 0.540 nan 8.270 nan 0.000 0.407 85 G N 3.632 112.242 108.800 -0.317 0.000 2.184 85 G HA2 -0.286 3.673 3.960 -0.001 0.000 0.264 85 G HA3 -0.286 3.673 3.960 -0.001 0.000 0.264 85 G C 0.650 175.444 174.900 -0.178 0.000 0.975 85 G CA 0.568 45.544 45.100 -0.207 0.000 0.642 85 G HN 0.621 nan 8.290 nan 0.000 0.536 86 K N -0.460 119.803 120.400 -0.228 0.000 2.306 86 K HA 0.664 4.984 4.320 -0.001 0.000 0.200 86 K C 0.855 177.289 176.600 -0.277 0.000 1.083 86 K CA 1.240 57.416 56.287 -0.184 0.000 0.959 86 K CB 0.744 33.153 32.500 -0.153 0.000 0.994 86 K HN 1.343 nan 8.250 nan 0.000 0.492 87 A N 1.111 123.612 122.820 -0.531 0.000 2.565 87 A HA 0.539 4.858 4.320 -0.001 0.000 0.298 87 A C -1.022 175.726 177.584 -1.394 0.000 1.062 87 A CA -0.499 50.994 52.037 -0.906 0.000 0.723 87 A CB 1.019 19.335 19.000 -1.139 0.000 1.282 87 A HN 0.145 nan 8.150 nan 0.000 0.400 88 S N 0.715 115.524 115.700 -1.485 0.000 2.596 88 S HA 0.939 5.408 4.470 -0.001 0.000 0.270 88 S C -1.410 172.566 174.600 -1.039 0.000 1.155 88 S CA -0.774 56.674 58.200 -1.253 0.000 0.827 88 S CB 1.392 64.358 63.200 -0.391 0.000 1.130 88 S HN 1.124 nan 8.310 nan 0.000 0.467 89 W N 0.126 121.552 121.300 0.210 0.000 3.256 89 W HA 0.450 5.109 4.660 -0.001 0.000 0.324 89 W C -1.301 175.354 176.519 0.226 0.000 1.196 89 W CA -0.747 56.735 57.345 0.229 0.000 1.206 89 W CB 2.095 31.779 29.460 0.373 0.000 1.385 89 W HN 0.657 nan 8.180 nan 0.000 0.522 90 T N 2.736 117.368 114.554 0.129 0.000 2.821 90 T HA 0.491 4.840 4.350 -0.001 0.000 0.307 90 T C -1.159 173.043 174.700 -0.830 0.000 1.034 90 T CA 0.046 61.873 62.100 -0.456 0.000 0.953 90 T CB 0.075 68.725 68.868 -0.362 0.000 0.968 90 T HN 0.205 nan 8.240 nan 0.000 0.462 91 Y N 0.265 119.626 120.300 -1.563 0.000 2.510 91 Y HA 0.139 4.688 4.550 -0.001 0.000 0.021 91 Y C 0.650 176.496 175.900 -0.089 0.000 1.705 91 Y CA 0.311 57.788 58.100 -1.040 0.000 1.417 91 Y CB -1.339 36.846 38.460 -0.457 0.000 2.062 91 Y HN 1.245 nan 8.280 nan 0.000 0.254 92 G N 0.234 109.243 108.800 0.348 0.000 2.368 92 G HA2 0.417 4.376 3.960 -0.001 0.000 0.302 92 G HA3 0.417 4.376 3.960 -0.001 0.000 0.302 92 G C -1.844 172.976 174.900 -0.134 0.000 1.329 92 G CA -0.721 44.439 45.100 0.101 0.000 0.935 92 G HN 0.786 nan 8.290 nan 0.000 0.590 93 R N -0.387 119.733 120.500 -0.634 0.000 2.338 93 R HA 0.700 5.039 4.340 -0.001 0.000 0.317 93 R C -1.285 174.675 176.300 -0.566 0.000 0.968 93 R CA -0.694 54.964 56.100 -0.737 0.000 0.849 93 R CB 0.547 29.961 30.300 -1.477 0.000 1.128 93 R HN 0.311 nan 8.270 nan 0.000 0.448 94 F N 2.987 122.886 119.950 -0.085 0.000 2.445 94 F HA 0.351 4.878 4.527 -0.001 0.000 0.348 94 F C -0.094 175.752 175.800 0.076 0.000 1.125 94 F CA -0.703 57.285 58.000 -0.021 0.000 0.983 94 F CB 1.881 40.869 39.000 -0.020 0.000 1.198 94 F HN 0.333 nan 8.300 nan 0.000 0.436 95 E N 4.310 124.678 120.200 0.280 0.000 2.171 95 E HA 0.601 4.950 4.350 -0.001 0.000 0.271 95 E C -1.150 175.675 176.600 0.375 0.000 0.916 95 E CA -0.861 55.732 56.400 0.323 0.000 0.774 95 E CB 2.567 32.488 29.700 0.368 0.000 1.128 95 E HN 0.395 nan 8.360 nan 0.000 0.403 96 I N 2.524 123.298 120.570 0.339 0.000 2.411 96 I HA 0.240 4.410 4.170 -0.001 0.000 0.284 96 I C -0.137 176.088 176.117 0.181 0.000 1.012 96 I CA -0.386 61.096 61.300 0.304 0.000 1.119 96 I CB 1.405 39.620 38.000 0.358 0.000 1.261 96 I HN 0.258 nan 8.210 nan 0.000 0.448 97 R N 5.106 125.503 120.500 -0.172 0.000 2.216 97 R HA 0.804 5.144 4.340 -0.001 0.000 0.332 97 R C -0.820 175.547 176.300 0.112 0.000 1.056 97 R CA -0.129 55.830 56.100 -0.236 0.000 0.901 97 R CB 0.583 30.325 30.300 -0.929 0.000 1.039 97 R HN 0.805 nan 8.270 nan 0.000 0.456 98 A N 4.377 127.376 122.820 0.299 0.000 2.539 98 A HA 0.478 4.797 4.320 -0.001 0.000 0.296 98 A C -1.250 176.368 177.584 0.056 0.000 1.073 98 A CA -0.877 51.315 52.037 0.258 0.000 0.700 98 A CB 1.508 20.640 19.000 0.221 0.000 1.296 98 A HN 0.783 nan 8.150 nan 0.000 0.405 99 R N 1.742 122.026 120.500 -0.360 0.000 2.294 99 R HA 0.638 4.977 4.340 -0.001 0.000 0.319 99 R C -1.220 174.922 176.300 -0.263 0.000 0.984 99 R CA -0.505 55.318 56.100 -0.461 0.000 0.861 99 R CB 0.582 30.343 30.300 -0.899 0.000 1.104 99 R HN 0.713 nan 8.270 nan 0.000 0.451 100 L N 6.373 127.455 121.223 -0.235 0.000 2.350 100 L HA 0.479 4.819 4.340 -0.001 0.000 0.275 100 L C -1.774 174.922 176.870 -0.289 0.000 1.099 100 L CA -2.259 52.400 54.840 -0.303 0.000 0.808 100 L CB 1.218 42.966 42.059 -0.518 0.000 1.149 100 L HN 0.518 nan 8.230 nan 0.000 0.442 101 P HA 0.031 nan 4.420 nan 0.000 0.271 101 P C -0.660 176.532 177.300 -0.181 0.000 1.233 101 P CA -0.262 62.724 63.100 -0.190 0.000 0.789 101 P CB 1.198 32.802 31.700 -0.160 0.000 0.951 102 S N -0.693 114.908 115.700 -0.165 0.000 2.621 102 S HA 0.758 5.228 4.470 -0.001 0.000 0.302 102 S C -0.398 174.098 174.600 -0.172 0.000 1.093 102 S CA 0.174 58.299 58.200 -0.126 0.000 1.017 102 S CB 0.444 63.579 63.200 -0.109 0.000 1.077 102 S HN 0.931 nan 8.310 nan 0.000 0.517 103 G N 2.519 111.240 108.800 -0.131 0.000 2.841 103 G HA2 -0.024 3.935 3.960 -0.001 0.000 0.684 103 G HA3 -0.024 3.935 3.960 -0.001 0.000 0.684 103 G C -0.849 173.981 174.900 -0.117 0.000 1.273 103 G CA -1.002 44.004 45.100 -0.158 0.000 0.811 103 G HN 0.820 nan 8.290 nan 0.000 0.631 104 R N 0.875 121.349 120.500 -0.044 0.000 2.502 104 R HA 0.420 4.760 4.340 -0.001 0.000 0.292 104 R C 1.654 177.973 176.300 0.032 0.000 0.998 104 R CA 2.139 58.253 56.100 0.024 0.000 1.056 104 R CB -0.057 30.268 30.300 0.043 0.000 0.939 104 R HN 2.389 nan 8.270 nan 0.000 0.411 105 G N 2.369 111.199 108.800 0.050 0.000 2.232 105 G HA2 -0.294 3.665 3.960 -0.001 0.000 0.226 105 G HA3 -0.294 3.665 3.960 -0.001 0.000 0.226 105 G C 0.105 175.049 174.900 0.074 0.000 0.996 105 G CA 0.157 45.295 45.100 0.065 0.000 0.626 105 G HN 0.788 nan 8.290 nan 0.000 0.509 106 T N -2.294 112.253 114.554 -0.012 0.000 2.884 106 T HA 0.461 4.811 4.350 -0.001 0.000 0.298 106 T C -0.283 174.446 174.700 0.049 0.000 0.998 106 T CA 0.180 62.273 62.100 -0.013 0.000 1.124 106 T CB 1.950 70.733 68.868 -0.141 0.000 0.931 106 T HN 1.077 nan 8.240 nan 0.000 0.531 107 W N 6.542 127.753 121.300 -0.148 0.000 1.949 107 W HA 0.368 5.027 4.660 -0.001 0.000 0.299 107 W C -2.983 173.451 176.519 -0.141 0.000 0.959 107 W CA -3.168 54.045 57.345 -0.221 0.000 1.665 107 W CB 0.606 29.931 29.460 -0.225 0.000 1.829 107 W HN 0.542 nan 8.180 nan 0.000 0.375 108 P HA 0.369 nan 4.420 nan 0.000 0.268 108 P C -0.553 176.753 177.300 0.010 0.000 1.205 108 P CA 0.449 63.552 63.100 0.006 0.000 0.771 108 P CB 1.753 33.434 31.700 -0.032 0.000 0.858 109 A N 3.516 126.318 122.820 -0.029 0.000 2.547 109 A HA 0.689 5.008 4.320 -0.001 0.000 0.297 109 A C -1.097 176.623 177.584 0.225 0.000 1.056 109 A CA -0.602 51.450 52.037 0.023 0.000 0.688 109 A CB 1.021 19.851 19.000 -0.283 0.000 1.282 109 A HN 0.395 nan 8.150 nan 0.000 0.400 110 I N 3.796 124.545 120.570 0.299 0.000 2.439 110 I HA 0.616 4.785 4.170 -0.001 0.000 0.283 110 I C -0.561 175.857 176.117 0.502 0.000 1.023 110 I CA -0.136 61.387 61.300 0.372 0.000 1.100 110 I CB 1.067 39.214 38.000 0.244 0.000 1.238 110 I HN 0.808 nan 8.210 nan 0.000 0.445 111 W N 5.464 126.835 121.300 0.118 0.000 3.003 111 W HA 0.779 5.439 4.660 -0.000 0.000 0.362 111 W C -2.031 174.550 176.519 0.103 0.000 1.213 111 W CA -1.586 55.831 57.345 0.120 0.000 1.157 111 W CB 0.983 30.531 29.460 0.146 0.000 1.493 111 W HN 0.164 nan 8.180 nan 0.000 0.589 112 M N 1.733 121.411 119.600 0.131 0.000 2.446 112 M HA 0.611 5.090 4.480 -0.001 0.000 0.294 112 M C -1.119 175.215 176.300 0.057 0.000 1.158 112 M CA -0.762 54.510 55.300 -0.046 0.000 0.899 112 M CB 2.996 35.583 32.600 -0.021 0.000 1.687 112 M HN 0.306 nan 8.290 nan 0.000 0.455 113 L N 2.860 123.869 121.223 -0.357 0.000 2.333 113 L HA 0.704 5.044 4.340 -0.001 0.000 0.263 113 L C -2.311 173.931 176.870 -1.046 0.000 1.014 113 L CA -1.987 52.594 54.840 -0.431 0.000 0.820 113 L CB 2.829 44.744 42.059 -0.241 0.000 1.352 113 L HN 0.364 nan 8.230 nan 0.000 0.421 114 P HA 0.066 nan 4.420 nan 0.000 0.274 114 P C -0.746 176.437 177.300 -0.196 0.000 1.231 114 P CA -0.211 62.197 63.100 -1.153 0.000 0.790 114 P CB 1.198 32.328 31.700 -0.951 0.000 0.951 115 D N 1.280 121.659 120.400 -0.035 0.000 2.183 115 D HA -0.041 4.598 4.640 -0.001 0.000 0.203 115 D C 0.740 177.086 176.300 0.076 0.000 0.969 115 D CA 1.398 55.470 54.000 0.121 0.000 0.842 115 D CB 0.280 41.103 40.800 0.038 0.000 0.957 115 D HN 0.413 nan 8.370 nan 0.000 0.484 116 R N 0.450 120.978 120.500 0.046 0.000 2.740 116 R HA 0.352 4.691 4.340 -0.001 0.000 0.282 116 R C -0.397 175.959 176.300 0.093 0.000 0.969 116 R CA -0.789 55.329 56.100 0.030 0.000 0.918 116 R CB 1.309 31.585 30.300 -0.040 0.000 1.175 116 R HN -0.151 nan 8.270 nan 0.000 0.464 117 Q N 1.045 120.902 119.800 0.096 0.000 2.571 117 Q HA 0.185 4.524 4.340 -0.001 0.000 0.222 117 Q C -0.590 175.357 176.000 -0.088 0.000 1.167 117 Q CA 0.198 56.060 55.803 0.098 0.000 0.966 117 Q CB 1.187 30.021 28.738 0.160 0.000 1.274 117 Q HN 0.598 nan 8.270 nan 0.000 0.552 118 T N 1.889 116.312 114.554 -0.219 0.000 2.983 118 T HA 0.147 4.497 4.350 -0.001 0.000 0.250 118 T C -0.285 174.070 174.700 -0.575 0.000 1.037 118 T CA 0.752 62.587 62.100 -0.440 0.000 1.142 118 T CB -0.064 68.397 68.868 -0.679 0.000 0.876 118 T HN 0.539 nan 8.240 nan 0.000 0.455 119 Y N 0.531 120.637 120.300 -0.322 0.000 2.453 119 Y HA 0.520 5.070 4.550 -0.001 0.000 0.326 119 Y C 1.427 176.843 175.900 -0.807 0.000 1.186 119 Y CA -0.302 57.361 58.100 -0.728 0.000 1.200 119 Y CB 0.847 38.827 38.460 -0.799 0.000 1.247 119 Y HN 0.388 nan 8.280 nan 0.000 0.482 120 G N 0.852 108.993 108.800 -1.098 0.000 2.552 120 G HA2 -0.307 3.653 3.960 -0.001 0.000 0.265 120 G HA3 -0.307 3.653 3.960 -0.001 0.000 0.265 120 G C 0.663 175.444 174.900 -0.198 0.000 1.234 120 G CA 0.353 45.072 45.100 -0.636 0.000 0.944 120 G HN 1.159 nan 8.290 nan 0.000 0.568 121 S N -0.904 114.773 115.700 -0.038 0.000 2.559 121 S HA 0.726 5.195 4.470 -0.001 0.000 0.226 121 S C 0.727 175.345 174.600 0.030 0.000 1.030 121 S CA 1.250 59.453 58.200 0.004 0.000 0.956 121 S CB 0.681 63.906 63.200 0.043 0.000 0.900 121 S HN 2.351 nan 8.310 nan 0.000 0.510 122 A N 0.386 123.236 122.820 0.050 0.000 2.515 122 A HA 0.704 5.023 4.320 -0.001 0.000 0.296 122 A C 0.033 177.703 177.584 0.142 0.000 1.094 122 A CA -0.720 51.383 52.037 0.109 0.000 0.718 122 A CB 0.312 19.394 19.000 0.136 0.000 1.307 122 A HN 0.136 nan 8.150 nan 0.000 0.408 123 Y N 0.276 120.623 120.300 0.078 0.000 2.114 123 Y HA 0.038 4.588 4.550 -0.001 0.000 0.284 123 Y C 0.528 176.532 175.900 0.173 0.000 1.143 123 Y CA 2.022 60.179 58.100 0.094 0.000 1.135 123 Y CB -0.094 38.429 38.460 0.105 0.000 0.980 123 Y HN 0.638 nan 8.280 nan 0.000 0.499 124 W N 2.352 123.630 121.300 -0.036 0.000 2.666 124 W HA 0.404 5.063 4.660 -0.001 0.000 0.334 124 W C -2.029 174.491 176.519 0.001 0.000 1.051 124 W CA -2.303 54.987 57.345 -0.090 0.000 1.224 124 W CB 1.444 30.895 29.460 -0.015 0.000 1.405 124 W HN -0.096 nan 8.180 nan 0.000 0.513 125 P HA 0.091 nan 4.420 nan 0.000 0.266 125 P C 0.317 177.254 177.300 -0.604 0.000 1.381 125 P CA 0.416 62.586 63.100 -1.549 0.000 0.940 125 P CB 0.595 30.983 31.700 -2.187 0.000 1.435 126 D N 0.488 120.743 120.400 -0.241 0.000 2.149 126 D HA -0.129 4.510 4.640 -0.001 0.000 0.198 126 D C 1.399 177.732 176.300 0.055 0.000 0.990 126 D CA 1.157 55.188 54.000 0.051 0.000 0.839 126 D CB -0.353 40.509 40.800 0.103 0.000 0.948 126 D HN 0.190 nan 8.370 nan 0.000 0.460 127 N N -0.174 118.471 118.700 -0.092 0.000 2.270 127 N HA 0.214 4.954 4.740 -0.001 0.000 0.198 127 N C 0.642 176.119 175.510 -0.055 0.000 1.117 127 N CA 0.634 53.664 53.050 -0.034 0.000 0.845 127 N CB 1.237 39.644 38.487 -0.133 0.000 0.980 127 N HN 0.159 nan 8.380 nan 0.000 0.486 128 G N 1.441 110.162 108.800 -0.132 0.000 2.699 128 G HA2 -0.180 3.780 3.960 -0.001 0.000 0.686 128 G HA3 -0.180 3.780 3.960 -0.001 0.000 0.686 128 G C -1.017 174.111 174.900 0.380 0.000 1.301 128 G CA -0.701 44.421 45.100 0.037 0.000 0.816 128 G HN 0.256 nan 8.290 nan 0.000 0.595 129 E N -0.488 120.072 120.200 0.599 0.000 2.304 129 E HA 0.559 4.908 4.350 -0.001 0.000 0.277 129 E C -0.784 176.105 176.600 0.482 0.000 0.898 129 E CA -0.972 55.843 56.400 0.693 0.000 0.764 129 E CB 1.368 31.599 29.700 0.885 0.000 1.216 129 E HN 0.645 nan 8.360 nan 0.000 0.419 130 I N 3.795 124.533 120.570 0.280 0.000 2.354 130 I HA 0.268 4.437 4.170 -0.001 0.000 0.286 130 I C -0.840 175.447 176.117 0.283 0.000 1.007 130 I CA -0.837 60.459 61.300 -0.006 0.000 1.167 130 I CB 1.376 39.043 38.000 -0.555 0.000 1.320 130 I HN 0.345 nan 8.210 nan 0.000 0.458 131 D N 7.810 128.448 120.400 0.397 0.000 2.456 131 D HA 0.274 4.913 4.640 -0.001 0.000 0.219 131 D C 1.259 177.907 176.300 0.579 0.000 1.126 131 D CA -0.146 54.131 54.000 0.461 0.000 0.890 131 D CB 1.830 42.843 40.800 0.354 0.000 1.025 131 D HN 0.448 nan 8.370 nan 0.000 0.511 132 I N 0.859 121.710 120.570 0.468 0.000 2.142 132 I HA -0.182 3.987 4.170 -0.001 0.000 0.240 132 I C 1.087 177.554 176.117 0.583 0.000 1.078 132 I CA 1.145 62.731 61.300 0.476 0.000 1.343 132 I CB 0.126 38.303 38.000 0.296 0.000 1.046 132 I HN 0.283 nan 8.210 nan 0.000 0.405 133 A N 0.628 123.679 122.820 0.386 0.000 2.437 133 A HA 0.632 4.951 4.320 -0.001 0.000 0.293 133 A C -0.788 176.894 177.584 0.164 0.000 1.038 133 A CA -0.454 51.718 52.037 0.225 0.000 0.708 133 A CB 1.127 20.069 19.000 -0.096 0.000 1.251 133 A HN 0.173 nan 8.150 nan 0.000 0.409 134 E N 0.357 120.688 120.200 0.219 0.000 2.288 134 E HA 0.593 4.942 4.350 -0.001 0.000 0.268 134 E C -1.521 175.200 176.600 0.202 0.000 0.885 134 E CA -0.621 55.936 56.400 0.261 0.000 0.767 134 E CB 2.458 32.456 29.700 0.496 0.000 1.220 134 E HN 0.796 nan 8.360 nan 0.000 0.427 135 H N 0.226 119.241 119.070 -0.092 0.000 3.038 135 H HA 0.486 5.041 4.556 -0.001 0.000 0.362 135 H C -1.717 173.293 175.328 -0.531 0.000 1.167 135 H CA -0.852 55.034 56.048 -0.270 0.000 1.197 135 H CB 1.289 30.925 29.762 -0.210 0.000 1.840 135 H HN 0.234 nan 8.280 nan 0.000 0.540 136 V N 3.067 122.233 119.914 -1.247 0.000 2.487 136 V HA 0.517 4.637 4.120 -0.001 0.000 0.298 136 V C 1.173 176.635 176.094 -1.052 0.000 1.028 136 V CA 0.023 61.603 62.300 -1.200 0.000 0.860 136 V CB 1.271 32.009 31.823 -1.808 0.000 0.991 136 V HN 1.027 nan 8.190 nan 0.000 0.427 137 G N 3.508 112.010 108.800 -0.498 0.000 2.479 137 G HA2 -0.242 3.717 3.960 -0.001 0.000 0.220 137 G HA3 -0.242 3.717 3.960 -0.001 0.000 0.220 137 G C 0.914 175.668 174.900 -0.244 0.000 1.115 137 G CA 1.498 46.443 45.100 -0.259 0.000 0.757 137 G HN 1.142 nan 8.290 nan 0.000 0.560 138 F N 0.152 119.937 119.950 -0.275 0.000 2.558 138 F HA 0.283 4.810 4.527 0.000 0.000 0.298 138 F C 0.711 176.394 175.800 -0.195 0.000 1.119 138 F CA 0.081 57.961 58.000 -0.201 0.000 1.451 138 F CB -0.144 38.747 39.000 -0.181 0.000 1.091 138 F HN 0.073 nan 8.300 nan 0.000 0.563 139 N N 2.636 120.798 118.700 -0.897 0.000 2.918 139 N HA 0.311 5.051 4.740 -0.001 0.000 0.270 139 N C -2.961 172.240 175.510 -0.515 0.000 1.536 139 N CA -2.803 49.890 53.050 -0.595 0.000 0.877 139 N CB 0.480 38.572 38.487 -0.659 0.000 1.190 139 N HN -0.052 nan 8.380 nan 0.000 0.492 140 P HA 0.143 nan 4.420 nan 0.000 0.267 140 P C -0.668 176.621 177.300 -0.017 0.000 1.200 140 P CA 0.476 63.517 63.100 -0.097 0.000 0.772 140 P CB 0.560 32.236 31.700 -0.041 0.000 0.855 141 D N -1.281 119.236 120.400 0.196 0.000 2.981 141 D HA -0.114 4.525 4.640 -0.001 0.000 0.223 141 D C -0.498 175.782 176.300 -0.033 0.000 1.151 141 D CA 0.725 54.749 54.000 0.040 0.000 0.827 141 D CB -1.969 38.814 40.800 -0.028 0.000 1.101 141 D HN 0.152 nan 8.370 nan 0.000 0.426 142 V N 0.760 120.650 119.914 -0.040 0.000 2.443 142 V HA 0.417 4.537 4.120 -0.001 0.000 0.293 142 V C 0.368 176.394 176.094 -0.115 0.000 1.021 142 V CA -0.835 61.376 62.300 -0.149 0.000 0.848 142 V CB 2.328 34.040 31.823 -0.185 0.000 0.998 142 V HN -0.043 nan 8.190 nan 0.000 0.424 143 V N 4.450 124.251 119.914 -0.190 0.000 2.483 143 V HA 0.522 4.641 4.120 -0.001 0.000 0.295 143 V C -0.617 175.320 176.094 -0.261 0.000 1.035 143 V CA -0.692 61.550 62.300 -0.098 0.000 0.896 143 V CB 1.772 33.580 31.823 -0.025 0.000 0.986 143 V HN 0.904 nan 8.190 nan 0.000 0.447 144 H N 1.500 120.597 119.070 0.044 0.000 2.489 144 H HA 0.679 5.234 4.556 -0.001 0.000 0.343 144 H C 0.386 175.755 175.328 0.069 0.000 1.086 144 H CA -0.027 56.047 56.048 0.044 0.000 1.198 144 H CB 1.829 31.659 29.762 0.112 0.000 1.490 144 H HN 0.883 nan 8.280 nan 0.000 0.504 145 G N 2.166 110.947 108.800 -0.032 0.000 2.437 145 G HA2 0.529 4.488 3.960 -0.001 0.000 0.315 145 G HA3 0.529 4.488 3.960 -0.001 0.000 0.315 145 G C -0.819 173.412 174.900 -1.116 0.000 1.210 145 G CA -0.490 44.248 45.100 -0.604 0.000 0.943 145 G HN 0.562 nan 8.290 nan 0.000 0.471 146 T N 0.267 114.496 114.554 -0.542 0.000 2.900 146 T HA 0.678 5.027 4.350 -0.001 0.000 0.303 146 T C -0.190 174.382 174.700 -0.213 0.000 1.142 146 T CA -0.606 61.176 62.100 -0.531 0.000 1.007 146 T CB 1.895 70.546 68.868 -0.362 0.000 1.156 146 T HN 1.032 nan 8.240 nan 0.000 0.490 147 V N -0.313 119.367 119.914 -0.391 0.000 2.960 147 V HA 0.852 4.971 4.120 -0.001 0.000 0.315 147 V C -1.454 174.354 176.094 -0.478 0.000 1.087 147 V CA -0.948 61.175 62.300 -0.295 0.000 0.982 147 V CB 1.619 33.174 31.823 -0.447 0.000 1.039 147 V HN 0.989 nan 8.190 nan 0.000 0.437 148 H N 1.159 120.315 119.070 0.143 0.000 2.637 148 H HA 0.866 5.422 4.556 -0.001 0.000 0.363 148 H C 0.237 175.537 175.328 -0.047 0.000 1.131 148 H CA 0.218 56.295 56.048 0.048 0.000 1.183 148 H CB 2.203 32.033 29.762 0.113 0.000 1.637 148 H HN 1.188 nan 8.280 nan 0.000 0.531 149 T N -1.585 112.929 114.554 -0.067 0.000 2.618 149 T HA 0.253 4.602 4.350 -0.001 0.000 0.286 149 T C 0.911 175.419 174.700 -0.321 0.000 1.027 149 T CA -0.909 61.068 62.100 -0.206 0.000 1.063 149 T CB 1.580 70.379 68.868 -0.115 0.000 1.440 149 T HN 0.386 nan 8.240 nan 0.000 0.505 150 K N 0.697 120.896 120.400 -0.334 0.000 2.001 150 K HA 0.292 4.612 4.320 -0.001 0.000 0.208 150 K C 2.416 178.754 176.600 -0.437 0.000 1.048 150 K CA 2.081 58.157 56.287 -0.352 0.000 0.932 150 K CB -1.205 31.066 32.500 -0.382 0.000 0.715 150 K HN 0.680 nan 8.250 nan 0.000 0.437 151 A N -0.687 121.739 122.820 -0.657 0.000 1.930 151 A HA -0.042 4.277 4.320 -0.001 0.000 0.217 151 A C 0.085 177.283 177.584 -0.644 0.000 1.175 151 A CA 1.040 52.596 52.037 -0.801 0.000 0.627 151 A CB -0.470 17.746 19.000 -1.308 0.000 0.815 151 A HN 0.333 nan 8.150 nan 0.000 0.443 152 Y N 1.184 121.417 120.300 -0.112 0.000 2.575 152 Y HA 0.455 5.005 4.550 -0.001 0.000 0.326 152 Y C -0.012 175.843 175.900 -0.075 0.000 0.979 152 Y CA -1.655 56.410 58.100 -0.058 0.000 1.286 152 Y CB 0.576 39.030 38.460 -0.011 0.000 1.093 152 Y HN 0.477 nan 8.280 nan 0.000 0.501 153 N N 0.081 118.827 118.700 0.077 0.000 2.708 153 N HA 0.138 4.878 4.740 -0.001 0.000 0.257 153 N C -0.026 175.571 175.510 0.145 0.000 1.373 153 N CA -0.859 52.258 53.050 0.112 0.000 0.843 153 N CB 0.943 39.283 38.487 -0.246 0.000 1.503 153 N HN 0.626 nan 8.380 nan 0.000 0.504 154 H N -0.522 118.756 119.070 0.348 0.000 2.421 154 H HA -0.012 4.543 4.556 -0.001 0.000 0.298 154 H C 1.796 177.205 175.328 0.134 0.000 1.087 154 H CA 0.646 56.803 56.048 0.182 0.000 1.330 154 H CB 0.025 29.862 29.762 0.126 0.000 1.388 154 H HN 0.292 nan 8.280 nan 0.000 0.526 155 L N 0.374 121.632 121.223 0.059 0.000 2.043 155 L HA -0.134 4.205 4.340 -0.001 0.000 0.212 155 L C 1.523 178.427 176.870 0.057 0.000 1.075 155 L CA 1.449 56.338 54.840 0.082 0.000 0.752 155 L CB -0.546 41.561 42.059 0.080 0.000 0.891 155 L HN 0.333 nan 8.230 nan 0.000 0.432 156 L N -0.711 120.532 121.223 0.034 0.000 2.592 156 L HA 0.319 4.659 4.340 -0.001 0.000 0.227 156 L C 1.562 178.456 176.870 0.041 0.000 1.127 156 L CA 0.761 55.615 54.840 0.023 0.000 0.884 156 L CB -0.918 41.138 42.059 -0.006 0.000 1.065 156 L HN 0.376 nan 8.230 nan 0.000 0.457 157 G N -0.125 108.712 108.800 0.061 0.000 2.225 157 G HA2 -0.350 3.610 3.960 -0.001 0.000 0.267 157 G HA3 -0.350 3.610 3.960 -0.001 0.000 0.267 157 G C 0.863 175.798 174.900 0.059 0.000 1.024 157 G CA 0.800 45.932 45.100 0.053 0.000 0.784 157 G HN 0.408 nan 8.290 nan 0.000 0.507 158 T N -2.744 111.862 114.554 0.087 0.000 3.129 158 T HA 0.455 4.804 4.350 -0.001 0.000 0.267 158 T C 0.767 175.561 174.700 0.156 0.000 1.018 158 T CA 0.368 62.549 62.100 0.136 0.000 0.903 158 T CB 0.425 69.398 68.868 0.176 0.000 1.067 158 T HN 0.475 nan 8.240 nan 0.000 0.549 159 Q N 1.970 121.825 119.800 0.092 0.000 2.369 159 Q HA 0.262 4.601 4.340 -0.001 0.000 0.295 159 Q C -0.026 175.905 176.000 -0.115 0.000 1.075 159 Q CA 0.280 56.080 55.803 -0.006 0.000 0.941 159 Q CB 0.379 29.091 28.738 -0.043 0.000 1.260 159 Q HN 0.168 nan 8.270 nan 0.000 0.417 160 R N 1.375 121.730 120.500 -0.241 0.000 2.246 160 R HA 0.708 5.047 4.340 -0.001 0.000 0.332 160 R C -0.328 175.695 176.300 -0.462 0.000 0.974 160 R CA -0.253 55.700 56.100 -0.246 0.000 0.837 160 R CB 1.186 31.340 30.300 -0.243 0.000 1.145 160 R HN 0.833 nan 8.270 nan 0.000 0.467 161 G N 0.193 108.586 108.800 -0.679 0.000 2.677 161 G HA2 0.635 4.594 3.960 -0.001 0.000 0.291 161 G HA3 0.635 4.594 3.960 -0.001 0.000 0.291 161 G C -1.144 172.903 174.900 -1.422 0.000 1.435 161 G CA -0.541 43.795 45.100 -1.273 0.000 0.826 161 G HN 0.554 nan 8.290 nan 0.000 0.491 162 G N -0.970 106.900 108.800 -1.550 0.000 2.714 162 G HA2 0.894 4.854 3.960 -0.001 0.000 0.292 162 G HA3 0.894 4.854 3.960 -0.001 0.000 0.292 162 G C -0.414 174.344 174.900 -0.237 0.000 1.308 162 G CA 0.181 44.900 45.100 -0.636 0.000 0.964 162 G HN 1.722 nan 8.290 nan 0.000 0.484 163 S N -1.536 114.101 115.700 -0.104 0.000 2.625 163 S HA 0.808 5.277 4.470 -0.001 0.000 0.271 163 S C -1.241 173.146 174.600 -0.354 0.000 1.161 163 S CA -0.758 57.233 58.200 -0.350 0.000 0.820 163 S CB 1.864 64.627 63.200 -0.728 0.000 1.137 163 S HN 1.252 nan 8.310 nan 0.000 0.470 164 I N 0.311 120.547 120.570 -0.556 0.000 2.775 164 I HA 0.508 4.677 4.170 -0.001 0.000 0.295 164 I C -0.976 174.942 176.117 -0.332 0.000 1.287 164 I CA -0.749 60.288 61.300 -0.439 0.000 1.029 164 I CB 2.096 39.690 38.000 -0.676 0.000 1.282 164 I HN 0.950 nan 8.210 nan 0.000 0.426 165 R N 5.946 126.321 120.500 -0.209 0.000 2.298 165 R HA 0.538 4.878 4.340 -0.001 0.000 0.310 165 R C -1.608 174.602 176.300 -0.151 0.000 1.068 165 R CA -0.230 55.776 56.100 -0.157 0.000 0.957 165 R CB 1.008 31.243 30.300 -0.108 0.000 1.003 165 R HN 0.457 nan 8.270 nan 0.000 0.454 166 V N 8.709 128.532 119.914 -0.152 0.000 2.266 166 V HA 0.220 4.339 4.120 -0.001 0.000 0.266 166 V C -1.746 174.244 176.094 -0.174 0.000 1.036 166 V CA -1.558 60.618 62.300 -0.205 0.000 0.828 166 V CB 1.201 32.863 31.823 -0.269 0.000 1.081 166 V HN 0.833 nan 8.190 nan 0.000 0.449 167 P HA -0.185 nan 4.420 nan 0.000 0.218 167 P C 1.394 178.666 177.300 -0.046 0.000 1.154 167 P CA 1.927 64.991 63.100 -0.059 0.000 0.872 167 P CB 0.092 31.775 31.700 -0.028 0.000 0.790 168 T N -5.181 109.351 114.554 -0.036 0.000 3.186 168 T HA 0.517 4.867 4.350 -0.001 0.000 0.257 168 T C 1.540 176.265 174.700 0.042 0.000 1.029 168 T CA 0.219 62.353 62.100 0.056 0.000 0.916 168 T CB -0.492 68.491 68.868 0.192 0.000 1.041 168 T HN -0.006 nan 8.240 nan 0.000 0.562 169 A N 2.633 125.365 122.820 -0.147 0.000 1.958 169 A HA -0.168 4.151 4.320 -0.001 0.000 0.221 169 A C 2.470 179.986 177.584 -0.113 0.000 1.178 169 A CA 1.459 53.399 52.037 -0.161 0.000 0.642 169 A CB -0.475 18.416 19.000 -0.180 0.000 0.816 169 A HN 0.567 nan 8.150 nan 0.000 0.453 170 R N -1.658 118.763 120.500 -0.132 0.000 2.290 170 R HA 0.045 4.384 4.340 -0.001 0.000 0.197 170 R C 1.687 177.909 176.300 -0.130 0.000 0.913 170 R CA 1.099 57.099 56.100 -0.167 0.000 1.040 170 R CB 0.108 30.314 30.300 -0.156 0.000 0.992 170 R HN 0.702 nan 8.270 nan 0.000 0.500 171 T N -3.126 111.383 114.554 -0.074 0.000 2.985 171 T HA 0.204 4.554 4.350 -0.001 0.000 0.254 171 T C 0.315 174.979 174.700 -0.060 0.000 1.021 171 T CA -0.208 61.854 62.100 -0.062 0.000 0.957 171 T CB 0.580 69.433 68.868 -0.025 0.000 1.047 171 T HN -0.135 nan 8.240 nan 0.000 0.511 172 D N 0.016 120.394 120.400 -0.037 0.000 2.559 172 D HA 0.420 5.060 4.640 -0.001 0.000 0.250 172 D C -1.386 174.835 176.300 -0.132 0.000 1.135 172 D CA -0.673 53.302 54.000 -0.041 0.000 0.955 172 D CB 1.886 42.693 40.800 0.011 0.000 1.442 172 D HN 0.099 nan 8.370 nan 0.000 0.471 173 F N 0.729 120.603 119.950 -0.127 0.000 2.412 173 F HA 0.267 4.794 4.527 -0.001 0.000 0.348 173 F C 0.565 176.134 175.800 -0.385 0.000 1.102 173 F CA 0.218 58.139 58.000 -0.131 0.000 1.196 173 F CB 0.739 39.668 39.000 -0.118 0.000 1.144 173 F HN 0.144 nan 8.300 nan 0.000 0.541 174 H N 0.054 119.138 119.070 0.023 0.000 2.768 174 H HA 0.517 5.072 4.556 -0.001 0.000 0.371 174 H C -1.147 173.972 175.328 -0.348 0.000 1.151 174 H CA -0.921 55.002 56.048 -0.209 0.000 1.165 174 H CB 1.734 31.261 29.762 -0.392 0.000 1.722 174 H HN 0.255 nan 8.280 nan 0.000 0.543 175 V N 3.494 123.301 119.914 -0.177 0.000 2.368 175 V HA 0.125 4.245 4.120 -0.001 0.000 0.266 175 V C -0.645 175.358 176.094 -0.152 0.000 1.045 175 V CA -0.468 61.774 62.300 -0.097 0.000 0.899 175 V CB -0.796 31.059 31.823 0.054 0.000 1.006 175 V HN 0.619 nan 8.190 nan 0.000 0.470 176 Y N 3.327 123.763 120.300 0.227 0.000 2.327 176 Y HA 0.690 5.239 4.550 -0.001 0.000 0.336 176 Y C 0.518 176.590 175.900 0.286 0.000 1.035 176 Y CA -0.151 58.119 58.100 0.283 0.000 1.165 176 Y CB 1.506 40.122 38.460 0.260 0.000 1.181 176 Y HN 0.754 nan 8.280 nan 0.000 0.494 177 A N 3.901 126.993 122.820 0.453 0.000 2.606 177 A HA 0.854 5.174 4.320 -0.001 0.000 0.293 177 A C -1.302 176.480 177.584 0.331 0.000 1.082 177 A CA -0.790 51.453 52.037 0.344 0.000 0.685 177 A CB 1.284 20.413 19.000 0.215 0.000 1.284 177 A HN 0.765 nan 8.150 nan 0.000 0.408 178 I N -2.172 118.517 120.570 0.198 0.000 2.785 178 I HA 0.768 4.937 4.170 -0.001 0.000 0.302 178 I C -0.698 175.523 176.117 0.174 0.000 1.069 178 I CA -0.686 60.634 61.300 0.033 0.000 1.045 178 I CB 2.330 40.100 38.000 -0.382 0.000 1.236 178 I HN 0.595 nan 8.210 nan 0.000 0.429 179 E N 3.618 123.946 120.200 0.214 0.000 2.114 179 E HA 0.206 4.556 4.350 -0.001 0.000 0.266 179 E C -1.916 174.883 176.600 0.333 0.000 0.896 179 E CA -0.464 56.068 56.400 0.220 0.000 0.750 179 E CB 1.594 31.453 29.700 0.265 0.000 1.121 179 E HN 0.574 nan 8.360 nan 0.000 0.413 180 W N 5.560 127.002 121.300 0.236 0.000 2.283 180 W HA 0.271 4.931 4.660 -0.000 0.000 0.317 180 W C -0.609 176.179 176.519 0.449 0.000 1.042 180 W CA -0.908 56.604 57.345 0.278 0.000 1.348 180 W CB 0.452 30.051 29.460 0.232 0.000 1.216 180 W HN 0.399 nan 8.180 nan 0.000 0.404 181 T N 3.122 117.967 114.554 0.485 0.000 2.927 181 T HA 0.523 4.872 4.350 -0.001 0.000 0.286 181 T C -2.195 172.521 174.700 0.027 0.000 1.040 181 T CA -2.068 60.081 62.100 0.081 0.000 1.010 181 T CB 2.276 71.144 68.868 -0.000 0.000 1.177 181 T HN 0.109 nan 8.240 nan 0.000 0.546 182 P HA 0.071 nan 4.420 nan 0.000 0.228 182 P C 0.622 177.790 177.300 -0.219 0.000 1.151 182 P CA 0.830 63.734 63.100 -0.327 0.000 0.770 182 P CB 0.102 31.533 31.700 -0.449 0.000 0.786 183 E N -0.853 119.220 120.200 -0.213 0.000 2.340 183 E HA 0.063 4.413 4.350 -0.001 0.000 0.198 183 E C 0.553 176.940 176.600 -0.355 0.000 0.961 183 E CA 0.367 56.580 56.400 -0.313 0.000 0.905 183 E CB 0.267 29.841 29.700 -0.210 0.000 0.884 183 E HN 0.444 nan 8.360 nan 0.000 0.491 184 E N -0.910 119.259 120.200 -0.052 0.000 2.427 184 E HA 0.353 4.703 4.350 -0.001 0.000 0.279 184 E C -1.169 175.742 176.600 0.518 0.000 1.120 184 E CA -0.711 55.791 56.400 0.169 0.000 0.869 184 E CB 0.659 30.371 29.700 0.020 0.000 1.393 184 E HN -0.119 nan 8.360 nan 0.000 0.443 185 I N 0.797 121.634 120.570 0.444 0.000 2.404 185 I HA 0.497 4.667 4.170 -0.001 0.000 0.293 185 I C -0.236 175.846 176.117 -0.058 0.000 0.992 185 I CA -0.851 60.502 61.300 0.087 0.000 1.149 185 I CB 1.657 39.442 38.000 -0.359 0.000 1.315 185 I HN 0.325 nan 8.210 nan 0.000 0.446 186 R N 5.254 125.677 120.500 -0.129 0.000 2.589 186 R HA 0.476 4.815 4.340 -0.001 0.000 0.293 186 R C -1.420 174.678 176.300 -0.336 0.000 0.963 186 R CA -0.693 55.318 56.100 -0.147 0.000 0.905 186 R CB 2.316 32.588 30.300 -0.046 0.000 1.144 186 R HN 0.536 nan 8.270 nan 0.000 0.459 187 W N 3.107 124.102 121.300 -0.508 0.000 2.520 187 W HA 0.405 5.064 4.660 -0.001 0.000 0.323 187 W C -0.823 175.206 176.519 -0.817 0.000 1.062 187 W CA -0.417 56.622 57.345 -0.510 0.000 1.215 187 W CB 1.393 30.431 29.460 -0.703 0.000 1.340 187 W HN 0.427 nan 8.180 nan 0.000 0.516 188 F N 1.156 121.233 119.950 0.212 0.000 2.565 188 F HA 0.454 4.981 4.527 -0.001 0.000 0.313 188 F C -0.172 175.915 175.800 0.477 0.000 1.091 188 F CA -1.127 57.059 58.000 0.310 0.000 0.915 188 F CB 1.527 40.628 39.000 0.167 0.000 1.208 188 F HN -0.256 nan 8.300 nan 0.000 0.453 189 V N 2.269 122.548 119.914 0.608 0.000 2.350 189 V HA 0.299 4.418 4.120 -0.001 0.000 0.285 189 V C -0.908 175.306 176.094 0.200 0.000 1.014 189 V CA -1.020 61.439 62.300 0.265 0.000 0.831 189 V CB 1.102 32.987 31.823 0.104 0.000 1.000 189 V HN 0.845 nan 8.190 nan 0.000 0.433 190 D N 3.596 124.072 120.400 0.126 0.000 2.746 190 D HA -0.194 4.446 4.640 -0.001 0.000 0.241 190 D C 0.480 176.871 176.300 0.152 0.000 1.140 190 D CA 1.147 55.216 54.000 0.115 0.000 0.707 190 D CB -0.985 39.889 40.800 0.123 0.000 1.034 190 D HN 1.020 nan 8.370 nan 0.000 0.423 191 D N -1.193 119.299 120.400 0.153 0.000 2.931 191 D HA -0.217 4.422 4.640 -0.001 0.000 0.228 191 D C -0.350 176.154 176.300 0.340 0.000 1.180 191 D CA 1.631 55.699 54.000 0.112 0.000 0.784 191 D CB -0.426 40.368 40.800 -0.010 0.000 1.093 191 D HN 0.329 nan 8.370 nan 0.000 0.421 192 S N 0.118 116.073 115.700 0.425 0.000 2.520 192 S HA 0.474 4.944 4.470 -0.001 0.000 0.324 192 S C -0.456 174.373 174.600 0.382 0.000 1.069 192 S CA -0.941 57.469 58.200 0.350 0.000 1.121 192 S CB 0.715 64.055 63.200 0.233 0.000 0.971 192 S HN 0.302 nan 8.310 nan 0.000 0.463 193 L N 7.156 128.524 121.223 0.242 0.000 2.418 193 L HA 0.327 4.666 4.340 -0.001 0.000 0.274 193 L C 0.185 177.064 176.870 0.015 0.000 1.135 193 L CA 0.388 55.129 54.840 -0.166 0.000 0.870 193 L CB 0.248 42.167 42.059 -0.234 0.000 1.154 193 L HN 0.857 nan 8.230 nan 0.000 0.462 194 Y N 3.757 124.030 120.300 -0.045 0.000 2.423 194 Y HA 0.415 4.965 4.550 -0.001 0.000 0.257 194 Y C -0.584 175.385 175.900 0.115 0.000 1.087 194 Y CA -0.766 57.356 58.100 0.037 0.000 1.258 194 Y CB -0.117 38.370 38.460 0.045 0.000 1.237 194 Y HN 0.468 nan 8.280 nan 0.000 0.517 195 Y N 2.484 122.506 120.300 -0.464 0.000 2.581 195 Y HA 0.651 5.201 4.550 -0.001 0.000 0.337 195 Y C -1.369 174.543 175.900 0.021 0.000 1.108 195 Y CA -2.053 55.893 58.100 -0.256 0.000 1.033 195 Y CB 1.488 39.640 38.460 -0.513 0.000 1.318 195 Y HN 0.175 nan 8.280 nan 0.000 0.459 196 R N 3.861 123.902 120.500 -0.764 0.000 2.604 196 R HA 0.567 4.906 4.340 -0.001 0.000 0.270 196 R C -2.526 173.537 176.300 -0.394 0.000 1.052 196 R CA -0.753 55.170 56.100 -0.295 0.000 0.902 196 R CB 1.768 31.960 30.300 -0.180 0.000 1.233 196 R HN 0.608 nan 8.270 nan 0.000 0.455 197 F N 3.831 123.776 119.950 -0.010 0.000 2.500 197 F HA 0.548 5.075 4.527 -0.001 0.000 0.349 197 F C -2.666 173.285 175.800 0.252 0.000 1.127 197 F CA -2.592 55.484 58.000 0.126 0.000 0.998 197 F CB 1.960 41.208 39.000 0.413 0.000 1.237 197 F HN 0.423 nan 8.300 nan 0.000 0.439 198 P HA 0.108 nan 4.420 nan 0.000 0.278 198 P C -0.843 176.127 177.300 -0.551 0.000 1.238 198 P CA -0.336 62.552 63.100 -0.354 0.000 0.794 198 P CB 0.635 32.164 31.700 -0.285 0.000 0.955 199 N N 2.118 120.381 118.700 -0.728 0.000 2.406 199 N HA -0.034 4.706 4.740 -0.001 0.000 0.269 199 N C 0.606 175.837 175.510 -0.464 0.000 1.210 199 N CA 0.388 52.840 53.050 -0.997 0.000 0.966 199 N CB -0.270 37.186 38.487 -1.718 0.000 1.293 199 N HN 0.297 nan 8.380 nan 0.000 0.491 200 E N 2.047 122.109 120.200 -0.229 0.000 2.333 200 E HA -0.125 4.224 4.350 -0.001 0.000 0.198 200 E C 1.134 177.647 176.600 -0.145 0.000 1.007 200 E CA 0.678 56.986 56.400 -0.154 0.000 0.845 200 E CB 0.211 29.873 29.700 -0.063 0.000 0.766 200 E HN 0.560 nan 8.360 nan 0.000 0.507 201 R N 0.153 120.578 120.500 -0.124 0.000 2.237 201 R HA -0.051 4.289 4.340 -0.001 0.000 0.219 201 R C 1.964 178.193 176.300 -0.117 0.000 1.080 201 R CA 0.646 56.694 56.100 -0.086 0.000 0.995 201 R CB -0.031 30.260 30.300 -0.015 0.000 0.875 201 R HN 0.217 nan 8.270 nan 0.000 0.462 202 L N -0.509 120.608 121.223 -0.178 0.000 2.209 202 L HA -0.005 4.334 4.340 -0.001 0.000 0.207 202 L C 1.984 178.780 176.870 -0.124 0.000 1.094 202 L CA 1.291 56.038 54.840 -0.156 0.000 0.790 202 L CB -0.311 41.625 42.059 -0.206 0.000 0.932 202 L HN 0.290 nan 8.230 nan 0.000 0.447 203 T N -4.796 109.680 114.554 -0.131 0.000 3.001 203 T HA 0.083 4.432 4.350 -0.001 0.000 0.251 203 T C 0.726 175.370 174.700 -0.094 0.000 1.040 203 T CA -0.208 61.828 62.100 -0.106 0.000 0.985 203 T CB 0.074 68.877 68.868 -0.109 0.000 1.011 203 T HN 0.020 nan 8.240 nan 0.000 0.509 204 N N 1.787 120.423 118.700 -0.107 0.000 2.448 204 N HA 0.378 5.118 4.740 -0.001 0.000 0.279 204 N C -2.627 172.826 175.510 -0.095 0.000 1.025 204 N CA -2.277 50.709 53.050 -0.107 0.000 0.898 204 N CB 2.492 40.890 38.487 -0.148 0.000 1.303 204 N HN -0.144 nan 8.380 nan 0.000 0.495 205 P HA 0.027 nan 4.420 nan 0.000 0.223 205 P C 0.274 177.548 177.300 -0.043 0.000 1.151 205 P CA 0.981 64.054 63.100 -0.045 0.000 0.787 205 P CB 0.550 32.231 31.700 -0.031 0.000 0.788 206 E N -0.919 119.240 120.200 -0.069 0.000 2.474 206 E HA 0.227 4.576 4.350 -0.001 0.000 0.195 206 E C 0.807 177.334 176.600 -0.122 0.000 1.039 206 E CA -0.181 56.179 56.400 -0.066 0.000 0.881 206 E CB -0.188 29.479 29.700 -0.056 0.000 0.970 206 E HN 0.121 nan 8.360 nan 0.000 0.486 207 A N 2.099 124.795 122.820 -0.206 0.000 2.371 207 A HA 0.383 4.703 4.320 -0.001 0.000 0.257 207 A C 0.111 177.676 177.584 -0.031 0.000 1.089 207 A CA -0.203 51.617 52.037 -0.362 0.000 0.794 207 A CB 0.307 19.059 19.000 -0.413 0.000 1.029 207 A HN 0.135 nan 8.150 nan 0.000 0.488 208 D N -0.849 119.674 120.400 0.205 0.000 3.009 208 D HA 0.139 4.779 4.640 -0.001 0.000 0.318 208 D C 1.103 177.393 176.300 -0.016 0.000 1.273 208 D CA -0.159 53.881 54.000 0.068 0.000 1.001 208 D CB -0.498 40.279 40.800 -0.037 0.000 1.411 208 D HN 0.659 nan 8.370 nan 0.000 0.577 209 W N 0.392 121.627 121.300 -0.110 0.000 2.336 209 W HA -0.183 4.476 4.660 -0.001 0.000 0.277 209 W C 1.071 177.374 176.519 -0.360 0.000 1.211 209 W CA 0.796 57.865 57.345 -0.461 0.000 1.187 209 W CB -0.804 28.048 29.460 -1.013 0.000 1.132 209 W HN 0.221 nan 8.180 nan 0.000 0.562 210 R N -0.206 119.619 120.500 -1.124 0.000 2.115 210 R HA -0.096 4.244 4.340 -0.001 0.000 0.230 210 R C 2.099 177.933 176.300 -0.777 0.000 1.111 210 R CA 1.630 57.005 56.100 -1.208 0.000 0.976 210 R CB -0.488 28.907 30.300 -1.509 0.000 0.870 210 R HN 0.432 nan 8.270 nan 0.000 0.445 211 H N -2.762 116.183 119.070 -0.209 0.000 2.582 211 H HA 0.048 4.603 4.556 -0.001 0.000 0.269 211 H C 0.178 175.798 175.328 0.486 0.000 0.962 211 H CA 0.247 56.392 56.048 0.162 0.000 1.230 211 H CB 0.732 30.596 29.762 0.171 0.000 1.445 211 H HN 0.215 nan 8.280 nan 0.000 0.528 212 W N 3.600 124.984 121.300 0.140 0.000 2.680 212 W HA 0.197 4.856 4.660 -0.001 0.000 0.305 212 W C -3.113 173.344 176.519 -0.102 0.000 1.033 212 W CA -1.833 55.596 57.345 0.140 0.000 1.242 212 W CB 1.871 31.476 29.460 0.242 0.000 1.138 212 W HN -0.135 nan 8.180 nan 0.000 0.358 213 P HA 0.146 nan 4.420 nan 0.000 0.274 213 P C 0.127 177.243 177.300 -0.307 0.000 1.352 213 P CA 0.201 63.033 63.100 -0.447 0.000 0.947 213 P CB -0.058 31.407 31.700 -0.393 0.000 1.437 214 F N 2.293 121.972 119.950 -0.452 0.000 2.752 214 F HA 0.215 4.741 4.527 -0.001 0.000 0.332 214 F C 0.439 176.545 175.800 0.511 0.000 1.188 214 F CA -0.482 57.283 58.000 -0.390 0.000 1.296 214 F CB -0.517 37.719 39.000 -1.273 0.000 1.526 214 F HN -0.050 nan 8.300 nan 0.000 0.576 215 D N -2.041 118.768 120.400 0.682 0.000 2.712 215 D HA 0.123 4.762 4.640 -0.001 0.000 0.300 215 D C 0.133 176.661 176.300 0.381 0.000 1.521 215 D CA -0.092 54.267 54.000 0.599 0.000 0.790 215 D CB 0.026 41.280 40.800 0.757 0.000 1.155 215 D HN 0.077 nan 8.370 nan 0.000 0.456 216 Q N 0.103 120.196 119.800 0.487 0.000 2.528 216 Q HA 0.489 4.829 4.340 -0.001 0.000 0.289 216 Q C -2.882 173.414 176.000 0.495 0.000 1.091 216 Q CA -2.024 53.994 55.803 0.357 0.000 0.797 216 Q CB 1.479 30.384 28.738 0.279 0.000 1.466 216 Q HN -0.060 nan 8.270 nan 0.000 0.436 217 P HA 0.191 nan 4.420 nan 0.000 0.267 217 P C -0.956 176.562 177.300 0.363 0.000 1.209 217 P CA 0.354 63.635 63.100 0.302 0.000 0.763 217 P CB 0.150 31.905 31.700 0.093 0.000 0.816 218 F N 2.365 122.494 119.950 0.299 0.000 2.522 218 F HA 0.416 4.942 4.527 -0.001 0.000 0.324 218 F C 1.051 176.913 175.800 0.104 0.000 1.077 218 F CA -0.218 57.841 58.000 0.098 0.000 0.944 218 F CB 1.276 40.266 39.000 -0.017 0.000 1.175 218 F HN 0.418 nan 8.300 nan 0.000 0.468 219 H N 0.290 119.445 119.070 0.141 0.000 2.693 219 H HA 0.750 5.305 4.556 -0.001 0.000 0.348 219 H C -1.593 173.809 175.328 0.122 0.000 1.222 219 H CA -1.344 54.733 56.048 0.049 0.000 1.270 219 H CB 1.044 30.712 29.762 -0.156 0.000 1.798 219 H HN 0.488 nan 8.280 nan 0.000 0.592 220 L N 0.982 122.399 121.223 0.323 0.000 2.322 220 L HA 0.547 4.886 4.340 -0.001 0.000 0.279 220 L C -1.276 175.685 176.870 0.151 0.000 1.036 220 L CA -0.440 54.537 54.840 0.229 0.000 0.807 220 L CB 0.713 42.980 42.059 0.348 0.000 1.226 220 L HN 0.718 nan 8.230 nan 0.000 0.433 221 I N 5.228 125.766 120.570 -0.053 0.000 2.582 221 I HA 0.480 4.649 4.170 -0.001 0.000 0.292 221 I C -0.805 175.299 176.117 -0.021 0.000 1.066 221 I CA -0.521 60.660 61.300 -0.198 0.000 1.053 221 I CB 2.032 39.511 38.000 -0.867 0.000 1.241 221 I HN 0.533 nan 8.210 nan 0.000 0.421 222 M N 6.448 126.077 119.600 0.049 0.000 2.386 222 M HA 0.512 4.991 4.480 -0.001 0.000 0.293 222 M C -1.198 175.085 176.300 -0.028 0.000 1.120 222 M CA -0.587 54.762 55.300 0.081 0.000 0.909 222 M CB 2.568 35.197 32.600 0.048 0.000 1.661 222 M HN 0.701 nan 8.290 nan 0.000 0.452 223 N N 2.626 121.326 118.700 -0.001 0.000 2.961 223 N HA 0.516 5.256 4.740 -0.001 0.000 0.245 223 N C -2.050 173.439 175.510 -0.034 0.000 1.404 223 N CA -0.713 52.283 53.050 -0.090 0.000 0.880 223 N CB 1.793 40.147 38.487 -0.222 0.000 1.461 223 N HN 0.669 nan 8.380 nan 0.000 0.510 224 I N 0.863 121.451 120.570 0.030 0.000 2.420 224 I HA 0.404 4.574 4.170 -0.001 0.000 0.282 224 I C 0.486 176.650 176.117 0.078 0.000 1.019 224 I CA -0.675 60.645 61.300 0.034 0.000 1.130 224 I CB 1.386 39.415 38.000 0.049 0.000 1.262 224 I HN 0.697 nan 8.210 nan 0.000 0.454 225 A N 6.253 129.040 122.820 -0.056 0.000 2.366 225 A HA 0.653 4.972 4.320 -0.001 0.000 0.249 225 A C -0.185 177.401 177.584 0.004 0.000 1.084 225 A CA -0.221 51.746 52.037 -0.117 0.000 0.794 225 A CB 0.740 19.518 19.000 -0.369 0.000 1.034 225 A HN 0.467 nan 8.150 nan 0.000 0.491 226 V N 1.754 121.641 119.914 -0.045 0.000 2.495 226 V HA 0.625 4.745 4.120 -0.001 0.000 0.298 226 V C 1.106 177.188 176.094 -0.020 0.000 1.031 226 V CA 0.498 62.764 62.300 -0.058 0.000 0.871 226 V CB 0.446 32.073 31.823 -0.325 0.000 0.988 226 V HN 1.999 nan 8.190 nan 0.000 0.432 227 G N 3.880 112.693 108.800 0.022 0.000 2.594 227 G HA2 0.248 4.208 3.960 -0.001 0.000 0.297 227 G HA3 0.248 4.208 3.960 -0.001 0.000 0.297 227 G C 0.720 175.718 174.900 0.164 0.000 1.273 227 G CA 0.066 45.194 45.100 0.045 0.000 0.974 227 G HN 2.535 nan 8.290 nan 0.000 0.552 228 G N -3.845 105.029 108.800 0.124 0.000 2.725 228 G HA2 0.155 4.114 3.960 -0.001 0.000 0.220 228 G HA3 0.155 4.114 3.960 -0.001 0.000 0.220 228 G C 0.946 175.939 174.900 0.156 0.000 1.357 228 G CA 0.897 46.109 45.100 0.187 0.000 0.866 228 G HN 1.952 nan 8.290 nan 0.000 0.548 229 T N -0.800 113.865 114.554 0.185 0.000 2.714 229 T HA -0.190 4.159 4.350 -0.001 0.000 0.268 229 T C 1.603 176.300 174.700 -0.004 0.000 1.036 229 T CA 3.001 65.150 62.100 0.081 0.000 1.148 229 T CB -0.147 68.775 68.868 0.091 0.000 0.856 229 T HN 0.571 nan 8.240 nan 0.000 0.462 230 W N 0.571 121.586 121.300 -0.475 0.000 3.103 230 W HA 0.411 5.070 4.660 -0.002 0.000 0.258 230 W C 2.442 178.664 176.519 -0.494 0.000 1.001 230 W CA 0.189 57.090 57.345 -0.740 0.000 1.940 230 W CB -0.787 27.788 29.460 -1.475 0.000 1.116 230 W HN 0.162 nan 8.180 nan 0.000 0.600 231 G N 0.173 108.628 108.800 -0.575 0.000 2.498 231 G HA2 -0.091 3.869 3.960 -0.001 0.000 0.219 231 G HA3 -0.091 3.869 3.960 -0.001 0.000 0.219 231 G C 1.469 176.351 174.900 -0.030 0.000 1.119 231 G CA 1.040 45.987 45.100 -0.255 0.000 0.766 231 G HN 0.443 nan 8.290 nan 0.000 0.552 232 G N -0.348 108.428 108.800 -0.039 0.000 3.088 232 G HA2 0.193 4.153 3.960 -0.001 0.000 0.217 232 G HA3 0.193 4.153 3.960 -0.001 0.000 0.217 232 G C 0.786 175.591 174.900 -0.157 0.000 1.159 232 G CA -0.075 44.992 45.100 -0.055 0.000 0.760 232 G HN 0.600 nan 8.290 nan 0.000 0.550 233 Q N 0.010 119.638 119.800 -0.286 0.000 2.296 233 Q HA 0.335 4.675 4.340 -0.001 0.000 0.262 233 Q C -0.145 175.439 176.000 -0.693 0.000 0.981 233 Q CA -0.113 55.429 55.803 -0.434 0.000 0.905 233 Q CB 0.668 29.142 28.738 -0.440 0.000 1.186 233 Q HN 0.385 nan 8.270 nan 0.000 0.399 234 Q N 0.753 120.296 119.800 -0.428 0.000 2.400 234 Q HA -0.173 4.166 4.340 -0.001 0.000 0.206 234 Q C 0.355 176.243 176.000 -0.186 0.000 0.638 234 Q CA 0.517 56.119 55.803 -0.334 0.000 1.330 234 Q CB -2.152 26.297 28.738 -0.480 0.000 1.274 234 Q HN 1.304 nan 8.270 nan 0.000 0.870 235 G N -1.042 107.666 108.800 -0.153 0.000 2.795 235 G HA2 -0.141 3.818 3.960 -0.001 0.000 0.664 235 G HA3 -0.141 3.818 3.960 -0.001 0.000 0.664 235 G C -0.537 174.349 174.900 -0.023 0.000 1.381 235 G CA -0.462 44.599 45.100 -0.064 0.000 0.853 235 G HN 0.478 nan 8.290 nan 0.000 0.545 236 V N 1.206 121.133 119.914 0.022 0.000 2.347 236 V HA 0.455 4.575 4.120 -0.001 0.000 0.280 236 V C 0.055 176.238 176.094 0.148 0.000 1.021 236 V CA 0.024 62.367 62.300 0.072 0.000 0.847 236 V CB 1.561 33.383 31.823 -0.002 0.000 0.990 236 V HN 0.880 nan 8.190 nan 0.000 0.444 237 D N 8.447 128.958 120.400 0.185 0.000 2.352 237 D HA 0.223 4.863 4.640 -0.001 0.000 0.245 237 D C -0.951 175.557 176.300 0.346 0.000 1.224 237 D CA -2.062 52.050 54.000 0.186 0.000 0.879 237 D CB 1.689 42.548 40.800 0.097 0.000 1.057 237 D HN 0.229 nan 8.370 nan 0.000 0.491 238 P HA -0.192 nan 4.420 nan 0.000 0.218 238 P C 0.257 177.773 177.300 0.360 0.000 1.146 238 P CA 1.129 64.429 63.100 0.334 0.000 0.820 238 P CB 0.305 32.103 31.700 0.164 0.000 0.778 239 E N -0.995 119.343 120.200 0.230 0.000 2.394 239 E HA 0.258 4.607 4.350 -0.001 0.000 0.191 239 E C 1.329 177.979 176.600 0.084 0.000 1.044 239 E CA -0.221 56.269 56.400 0.151 0.000 0.939 239 E CB -0.065 29.684 29.700 0.081 0.000 1.089 239 E HN 0.180 nan 8.360 nan 0.000 0.456 240 A N 0.289 123.149 122.820 0.065 0.000 2.308 240 A HA 0.225 4.544 4.320 -0.001 0.000 0.217 240 A C -0.037 177.214 177.584 -0.555 0.000 1.216 240 A CA -0.001 51.863 52.037 -0.289 0.000 0.864 240 A CB 0.078 18.801 19.000 -0.462 0.000 0.902 240 A HN 0.094 nan 8.150 nan 0.000 0.499 241 F N -0.204 119.785 119.950 0.065 0.000 2.546 241 F HA 0.542 5.068 4.527 -0.001 0.000 0.320 241 F C -2.331 173.500 175.800 0.051 0.000 1.076 241 F CA -2.630 55.417 58.000 0.079 0.000 0.928 241 F CB 1.042 40.147 39.000 0.174 0.000 1.189 241 F HN -0.120 nan 8.300 nan 0.000 0.465 242 P HA 0.388 nan 4.420 nan 0.000 0.271 242 P C -1.305 176.013 177.300 0.030 0.000 1.218 242 P CA -0.412 62.804 63.100 0.193 0.000 0.780 242 P CB 0.786 32.553 31.700 0.112 0.000 0.901 243 A N 2.240 125.062 122.820 0.003 0.000 2.331 243 A HA 0.482 4.801 4.320 -0.001 0.000 0.320 243 A C -0.693 176.854 177.584 -0.062 0.000 1.138 243 A CA -0.546 51.407 52.037 -0.139 0.000 0.790 243 A CB 0.860 19.656 19.000 -0.340 0.000 1.206 243 A HN 0.548 nan 8.150 nan 0.000 0.470 244 Q N 0.968 120.714 119.800 -0.090 0.000 2.333 244 Q HA 0.463 4.803 4.340 -0.001 0.000 0.267 244 Q C -1.359 174.572 176.000 -0.114 0.000 1.012 244 Q CA -0.815 54.939 55.803 -0.082 0.000 0.824 244 Q CB 2.604 31.297 28.738 -0.076 0.000 1.290 244 Q HN 0.639 nan 8.270 nan 0.000 0.449 245 L N 3.707 124.867 121.223 -0.105 0.000 2.270 245 L HA 0.325 4.664 4.340 -0.001 0.000 0.286 245 L C -1.253 175.542 176.870 -0.125 0.000 1.059 245 L CA -0.375 54.392 54.840 -0.122 0.000 0.839 245 L CB 0.966 42.965 42.059 -0.099 0.000 1.221 245 L HN 0.348 nan 8.230 nan 0.000 0.431 246 V N 5.927 125.758 119.914 -0.138 0.000 2.406 246 V HA 0.398 4.517 4.120 -0.001 0.000 0.272 246 V C 0.013 176.134 176.094 0.045 0.000 1.043 246 V CA -0.581 61.675 62.300 -0.074 0.000 0.915 246 V CB 1.329 33.119 31.823 -0.055 0.000 0.988 246 V HN 0.478 nan 8.190 nan 0.000 0.466 247 V N 3.984 123.902 119.914 0.006 0.000 2.357 247 V HA 0.269 4.388 4.120 -0.001 0.000 0.284 247 V C 0.799 176.959 176.094 0.110 0.000 1.018 247 V CA -0.256 62.084 62.300 0.066 0.000 0.841 247 V CB 1.505 33.290 31.823 -0.064 0.000 0.991 247 V HN 0.906 nan 8.190 nan 0.000 0.437 248 D N 3.378 123.878 120.400 0.167 0.000 2.091 248 D HA -0.017 4.623 4.640 -0.001 0.000 0.199 248 D C 0.109 176.589 176.300 0.299 0.000 0.980 248 D CA 1.773 55.781 54.000 0.013 0.000 0.831 248 D CB 0.285 40.889 40.800 -0.327 0.000 0.987 248 D HN 0.650 nan 8.370 nan 0.000 0.460 249 Y N -3.070 117.428 120.300 0.331 0.000 2.624 249 Y HA 0.586 5.135 4.550 -0.001 0.000 0.334 249 Y C -1.438 174.683 175.900 0.370 0.000 1.155 249 Y CA -1.539 56.755 58.100 0.324 0.000 1.046 249 Y CB 0.949 39.489 38.460 0.133 0.000 1.316 249 Y HN -0.299 nan 8.280 nan 0.000 0.457 250 V N 2.865 123.122 119.914 0.570 0.000 2.487 250 V HA 0.694 4.814 4.120 -0.001 0.000 0.298 250 V C -0.569 175.755 176.094 0.383 0.000 1.028 250 V CA -0.882 61.751 62.300 0.555 0.000 0.860 250 V CB 1.610 33.890 31.823 0.761 0.000 0.991 250 V HN 0.815 nan 8.190 nan 0.000 0.427 251 R N 3.103 123.800 120.500 0.328 0.000 2.628 251 R HA 0.797 5.136 4.340 -0.001 0.000 0.288 251 R C -1.708 174.531 176.300 -0.101 0.000 0.980 251 R CA -0.711 55.412 56.100 0.038 0.000 0.891 251 R CB 2.689 32.971 30.300 -0.029 0.000 1.188 251 R HN 0.482 nan 8.270 nan 0.000 0.450 252 V N 3.836 123.542 119.914 -0.347 0.000 2.444 252 V HA 0.425 4.545 4.120 -0.001 0.000 0.294 252 V C -1.082 174.628 176.094 -0.640 0.000 1.022 252 V CA -0.820 61.110 62.300 -0.616 0.000 0.850 252 V CB 1.134 32.362 31.823 -0.992 0.000 0.992 252 V HN 0.611 nan 8.190 nan 0.000 0.426 253 Y N 3.611 123.671 120.300 -0.400 0.000 2.487 253 Y HA 0.741 5.290 4.550 -0.001 0.000 0.337 253 Y C 0.595 176.493 175.900 -0.004 0.000 1.076 253 Y CA -0.981 57.055 58.100 -0.106 0.000 1.115 253 Y CB 1.681 40.152 38.460 0.019 0.000 1.235 253 Y HN 0.641 nan 8.280 nan 0.000 0.468 254 R N 1.501 122.202 120.500 0.335 0.000 2.562 254 R HA 0.297 4.636 4.340 -0.001 0.000 0.298 254 R C -1.255 175.263 176.300 0.364 0.000 0.961 254 R CA -0.734 55.569 56.100 0.339 0.000 0.881 254 R CB 1.499 31.902 30.300 0.172 0.000 1.159 254 R HN 0.830 nan 8.270 nan 0.000 0.450 255 W N 5.038 126.373 121.300 0.057 0.000 2.368 255 W HA 0.294 4.953 4.660 -0.001 0.000 0.316 255 W C -1.216 175.107 176.519 -0.326 0.000 1.375 255 W CA -0.371 56.671 57.345 -0.504 0.000 1.261 255 W CB 1.245 30.234 29.460 -0.785 0.000 1.298 255 W HN 0.389 nan 8.180 nan 0.000 0.539 256 V N 7.874 127.106 119.914 -1.136 0.000 2.459 256 V HA 0.259 4.379 4.120 -0.001 0.000 0.295 256 V C 0.142 175.620 176.094 -1.026 0.000 1.029 256 V CA -0.509 61.271 62.300 -0.867 0.000 0.874 256 V CB 1.631 33.012 31.823 -0.737 0.000 0.985 256 V HN 0.565 nan 8.190 nan 0.000 0.438 257 E N 0.000 119.879 120.200 -0.536 0.000 2.725 257 E HA 0.000 4.349 4.350 -0.001 0.000 0.291 257 E CA 0.000 56.205 56.400 -0.326 0.000 0.976 257 E CB 0.000 29.632 29.700 -0.114 0.000 0.812 257 E HN 0.000 nan 8.360 nan 0.000 0.440