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 2ipk_1_B DATA FIRST_RESID 1 DATA SEQUENCE GDTRPRFLWQ LKFEcHFFNG TERVRLLERC IYNQEESVRF DSDVGEYRAV DATA SEQUENCE TELGRPDAEY WNSQKDLLEQ RRAAVDTYcR HNYGVGESFT VQRRVEPKVT DATA SEQUENCE VYPSKTQPLQ HHNLLVcSVS GFYPGSIEVR WFRNGQEEKA GVVSTGLIQN DATA SEQUENCE GDWTFQTLVM LETVPRSGEV YTcQVEHPSV TSPLTVEWRA VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 G HA2 0.000 nan 3.960 nan 0.000 0.244 1 G HA3 0.000 3.960 3.960 -0.001 0.000 0.244 1 G C 0.000 174.900 174.900 0.001 0.000 0.946 1 G CA 0.000 45.100 45.100 0.000 0.000 0.502 2 D N 1.782 122.182 120.400 -0.001 0.000 2.454 2 D HA 0.514 5.153 4.640 -0.001 0.000 0.225 2 D C 1.058 177.354 176.300 -0.008 0.000 1.081 2 D CA 0.363 54.363 54.000 -0.001 0.000 0.864 2 D CB 1.224 42.024 40.800 -0.001 0.000 1.040 2 D HN 0.333 nan 8.370 nan 0.000 0.517 3 T N 0.206 114.756 114.554 -0.007 0.000 3.044 3 T HA 0.260 4.610 4.350 -0.001 0.000 0.260 3 T C 0.848 175.536 174.700 -0.020 0.000 1.019 3 T CA -0.477 61.614 62.100 -0.015 0.000 0.921 3 T CB 0.201 69.064 68.868 -0.010 0.000 1.053 3 T HN 0.112 nan 8.240 nan 0.000 0.533 4 R N 3.249 123.742 120.500 -0.011 0.000 2.698 4 R HA 0.296 4.635 4.340 -0.001 0.000 0.266 4 R C -2.213 174.049 176.300 -0.063 0.000 1.026 4 R CA -1.018 55.077 56.100 -0.008 0.000 1.102 4 R CB -0.277 30.036 30.300 0.022 0.000 0.978 4 R HN 0.311 nan 8.270 nan 0.000 0.436 5 P HA 0.102 nan 4.420 nan 0.000 0.275 5 P C -0.843 176.155 177.300 -0.504 0.000 1.228 5 P CA -0.092 62.829 63.100 -0.298 0.000 0.786 5 P CB 0.887 32.407 31.700 -0.300 0.000 0.927 6 R N 1.857 122.010 120.500 -0.577 0.000 2.668 6 R HA 0.627 4.967 4.340 -0.001 0.000 0.279 6 R C -0.473 175.359 176.300 -0.779 0.000 0.976 6 R CA -0.599 55.217 56.100 -0.473 0.000 0.978 6 R CB 0.609 30.787 30.300 -0.204 0.000 1.133 6 R HN 0.453 nan 8.270 nan 0.000 0.484 7 F N 1.259 121.222 119.950 0.023 0.000 2.557 7 F HA 0.403 4.930 4.527 -0.000 0.000 0.316 7 F C -0.368 175.455 175.800 0.037 0.000 1.141 7 F CA -0.953 57.064 58.000 0.028 0.000 0.922 7 F CB 1.548 40.628 39.000 0.134 0.000 1.194 7 F HN 0.150 nan 8.300 nan 0.000 0.443 8 L N 4.346 125.625 121.223 0.093 0.000 2.365 8 L HA 0.603 4.943 4.340 -0.001 0.000 0.273 8 L C -1.714 175.301 176.870 0.241 0.000 1.000 8 L CA -0.701 54.209 54.840 0.117 0.000 0.819 8 L CB 2.017 44.076 42.059 -0.001 0.000 1.284 8 L HN 0.763 nan 8.230 nan 0.000 0.418 9 W N 6.501 127.857 121.300 0.094 0.000 2.781 9 W HA 0.527 5.187 4.660 -0.000 0.000 0.333 9 W C -1.727 174.846 176.519 0.091 0.000 1.047 9 W CA -0.495 56.932 57.345 0.138 0.000 1.236 9 W CB 2.001 31.570 29.460 0.181 0.000 1.394 9 W HN 0.593 nan 8.180 nan 0.000 0.466 10 Q N 4.123 123.609 119.800 -0.523 0.000 2.394 10 Q HA 0.543 4.883 4.340 -0.001 0.000 0.273 10 Q C -1.640 173.954 176.000 -0.678 0.000 1.089 10 Q CA -1.153 54.395 55.803 -0.424 0.000 0.812 10 Q CB 3.455 32.046 28.738 -0.244 0.000 1.353 10 Q HN 0.392 nan 8.270 nan 0.000 0.438 11 L N 1.827 122.822 121.223 -0.379 0.000 2.409 11 L HA 0.526 4.865 4.340 -0.001 0.000 0.272 11 L C -1.753 174.951 176.870 -0.276 0.000 0.980 11 L CA -0.155 54.467 54.840 -0.362 0.000 0.826 11 L CB 1.678 43.633 42.059 -0.173 0.000 1.268 11 L HN 0.474 nan 8.230 nan 0.000 0.407 12 K N 5.265 125.441 120.400 -0.373 0.000 2.443 12 K HA 0.549 4.868 4.320 -0.001 0.000 0.252 12 K C -1.674 174.708 176.600 -0.362 0.000 0.933 12 K CA -0.313 55.835 56.287 -0.231 0.000 0.792 12 K CB 2.057 34.490 32.500 -0.111 0.000 1.185 12 K HN 0.339 nan 8.250 nan 0.000 0.425 13 F N 2.098 122.094 119.950 0.076 0.000 2.403 13 F HA 0.257 4.784 4.527 -0.001 0.000 0.355 13 F C 0.074 175.966 175.800 0.154 0.000 1.119 13 F CA -0.693 57.382 58.000 0.125 0.000 1.007 13 F CB 1.495 40.575 39.000 0.134 0.000 1.194 13 F HN 0.316 nan 8.300 nan 0.000 0.443 14 E N 2.840 123.192 120.200 0.254 0.000 2.133 14 E HA 0.430 4.779 4.350 -0.001 0.000 0.274 14 E C -1.236 175.419 176.600 0.090 0.000 0.930 14 E CA -0.712 55.758 56.400 0.116 0.000 0.770 14 E CB 1.590 31.344 29.700 0.091 0.000 1.104 14 E HN 0.438 nan 8.360 nan 0.000 0.403 15 c N 3.744 122.305 118.600 -0.065 0.000 2.264 15 c HA 0.276 4.846 4.570 -0.001 0.000 0.324 15 c C -0.082 173.684 174.090 -0.540 0.000 1.267 15 c CA -0.675 55.512 56.329 -0.237 0.000 1.618 15 c CB -0.595 41.778 42.510 -0.228 0.000 2.278 15 c HN 0.681 nan 8.230 nan 0.000 0.499 16 H N 2.750 121.558 119.070 -0.436 0.000 2.519 16 H HA 0.361 4.917 4.556 -0.001 0.000 0.316 16 H C -0.901 173.998 175.328 -0.713 0.000 1.065 16 H CA 0.023 55.809 56.048 -0.436 0.000 1.264 16 H CB 0.976 30.624 29.762 -0.189 0.000 1.413 16 H HN 0.514 nan 8.280 nan 0.000 0.465 17 F N 3.319 123.068 119.950 -0.335 0.000 2.427 17 F HA 0.310 4.837 4.527 -0.001 0.000 0.346 17 F C -0.350 175.141 175.800 -0.514 0.000 1.120 17 F CA -0.728 57.100 58.000 -0.286 0.000 1.033 17 F CB 0.863 39.783 39.000 -0.135 0.000 1.126 17 F HN 0.331 nan 8.300 nan 0.000 0.462 18 F N 2.347 122.388 119.950 0.151 0.000 2.493 18 F HA 0.337 4.864 4.527 -0.001 0.000 0.329 18 F C 0.586 176.423 175.800 0.061 0.000 1.126 18 F CA -1.323 56.731 58.000 0.091 0.000 0.937 18 F CB 1.226 40.255 39.000 0.047 0.000 1.146 18 F HN 0.579 nan 8.300 nan 0.000 0.442 19 N N 2.617 121.431 118.700 0.190 0.000 2.727 19 N HA -0.194 4.545 4.740 -0.001 0.000 0.251 19 N C 0.543 176.090 175.510 0.063 0.000 1.040 19 N CA 1.186 54.303 53.050 0.113 0.000 0.712 19 N CB -0.667 37.884 38.487 0.107 0.000 0.912 19 N HN 1.245 nan 8.380 nan 0.000 0.545 20 G N -0.101 108.719 108.800 0.034 0.000 2.556 20 G HA2 -0.384 3.576 3.960 -0.001 0.000 0.283 20 G HA3 -0.384 3.576 3.960 -0.001 0.000 0.283 20 G C 0.801 175.550 174.900 -0.252 0.000 1.177 20 G CA 0.796 45.809 45.100 -0.145 0.000 0.978 20 G HN 0.486 nan 8.290 nan 0.000 0.554 21 T N 1.139 115.495 114.554 -0.329 0.000 3.160 21 T HA 0.152 4.502 4.350 -0.001 0.000 0.257 21 T C 1.850 176.548 174.700 -0.003 0.000 1.147 21 T CA 1.512 63.508 62.100 -0.173 0.000 1.064 21 T CB -0.054 68.703 68.868 -0.185 0.000 0.949 21 T HN 0.530 nan 8.240 nan 0.000 0.526 22 E N 1.252 121.462 120.200 0.017 0.000 2.033 22 E HA -0.119 4.231 4.350 -0.001 0.000 0.199 22 E C 1.275 177.918 176.600 0.072 0.000 1.011 22 E CA 0.987 57.415 56.400 0.046 0.000 0.815 22 E CB 0.228 29.961 29.700 0.054 0.000 0.755 22 E HN 0.197 nan 8.360 nan 0.000 0.451 23 R N 0.108 120.688 120.500 0.132 0.000 2.534 23 R HA 0.398 4.738 4.340 -0.001 0.000 0.301 23 R C -1.757 174.693 176.300 0.250 0.000 0.961 23 R CA -0.418 55.769 56.100 0.146 0.000 0.871 23 R CB 1.800 32.155 30.300 0.092 0.000 1.170 23 R HN -0.018 nan 8.270 nan 0.000 0.446 24 V N 4.585 124.586 119.914 0.144 0.000 2.709 24 V HA 0.545 4.664 4.120 -0.001 0.000 0.308 24 V C -0.517 175.617 176.094 0.067 0.000 1.062 24 V CA -0.891 61.442 62.300 0.055 0.000 0.901 24 V CB 2.060 33.857 31.823 -0.042 0.000 1.003 24 V HN 0.706 nan 8.190 nan 0.000 0.425 25 R N 3.455 124.004 120.500 0.082 0.000 2.513 25 R HA 0.686 5.025 4.340 -0.001 0.000 0.301 25 R C -1.867 174.496 176.300 0.105 0.000 0.968 25 R CA -0.711 55.450 56.100 0.102 0.000 0.872 25 R CB 1.775 32.169 30.300 0.156 0.000 1.177 25 R HN 0.615 nan 8.270 nan 0.000 0.444 26 L N 5.152 126.450 121.223 0.124 0.000 2.295 26 L HA 0.504 4.844 4.340 -0.001 0.000 0.285 26 L C -1.683 175.315 176.870 0.214 0.000 1.035 26 L CA -0.571 54.394 54.840 0.207 0.000 0.806 26 L CB 1.482 43.707 42.059 0.277 0.000 1.214 26 L HN 0.619 nan 8.230 nan 0.000 0.426 27 L N 4.958 126.329 121.223 0.246 0.000 2.372 27 L HA 0.492 4.831 4.340 -0.001 0.000 0.273 27 L C -0.711 176.258 176.870 0.166 0.000 0.989 27 L CA -0.084 54.860 54.840 0.174 0.000 0.841 27 L CB 1.451 43.603 42.059 0.154 0.000 1.225 27 L HN 0.780 nan 8.230 nan 0.000 0.414 28 E N 5.207 125.499 120.200 0.154 0.000 2.134 28 E HA 0.541 4.890 4.350 -0.001 0.000 0.278 28 E C -1.032 175.545 176.600 -0.040 0.000 0.959 28 E CA -0.602 55.789 56.400 -0.014 0.000 0.783 28 E CB 0.752 30.500 29.700 0.081 0.000 1.095 28 E HN 0.576 nan 8.360 nan 0.000 0.399 29 R N 3.107 123.505 120.500 -0.171 0.000 2.621 29 R HA 0.498 4.837 4.340 -0.001 0.000 0.292 29 R C -1.169 175.014 176.300 -0.195 0.000 0.969 29 R CA -0.766 55.274 56.100 -0.100 0.000 0.887 29 R CB 1.677 31.933 30.300 -0.074 0.000 1.180 29 R HN 0.426 nan 8.270 nan 0.000 0.450 30 C N 3.517 122.742 119.300 -0.125 0.000 2.322 30 C HA 0.603 5.063 4.460 -0.001 0.000 0.324 30 C C -0.366 174.413 174.990 -0.351 0.000 1.284 30 C CA -0.731 58.079 59.018 -0.347 0.000 1.606 30 C CB -0.093 27.625 27.740 -0.035 0.000 2.251 30 C HN 0.652 nan 8.230 nan 0.000 0.502 31 I N 3.442 123.671 120.570 -0.569 0.000 2.466 31 I HA 0.309 4.478 4.170 -0.001 0.000 0.289 31 I C -0.577 175.450 176.117 -0.151 0.000 1.026 31 I CA -0.424 60.722 61.300 -0.257 0.000 1.078 31 I CB 0.820 38.709 38.000 -0.185 0.000 1.249 31 I HN 0.587 nan 8.210 nan 0.000 0.429 32 Y N 7.598 127.917 120.300 0.032 0.000 2.328 32 Y HA 0.414 4.964 4.550 -0.001 0.000 0.337 32 Y C 0.989 176.974 175.900 0.143 0.000 1.008 32 Y CA -0.219 58.028 58.100 0.244 0.000 1.129 32 Y CB 0.427 39.092 38.460 0.342 0.000 1.185 32 Y HN 0.755 nan 8.280 nan 0.000 0.476 33 N N 2.683 121.097 118.700 -0.476 0.000 2.057 33 N HA -0.393 4.346 4.740 -0.001 0.000 0.158 33 N C 0.572 175.990 175.510 -0.153 0.000 0.489 33 N CA 2.129 54.962 53.050 -0.361 0.000 1.377 33 N CB -0.808 37.400 38.487 -0.466 0.000 1.348 33 N HN 0.853 nan 8.380 nan 0.000 0.413 34 Q N 1.814 121.555 119.800 -0.098 0.000 2.139 34 Q HA 0.208 4.547 4.340 -0.001 0.000 0.219 34 Q C -1.024 174.969 176.000 -0.012 0.000 0.805 34 Q CA 0.118 55.892 55.803 -0.049 0.000 1.024 34 Q CB 0.528 29.242 28.738 -0.040 0.000 1.163 34 Q HN 0.438 nan 8.270 nan 0.000 0.485 35 E N 1.300 121.512 120.200 0.021 0.000 2.176 35 E HA 0.148 4.498 4.350 -0.001 0.000 0.267 35 E C -1.236 175.405 176.600 0.069 0.000 0.893 35 E CA -0.393 56.041 56.400 0.056 0.000 0.761 35 E CB 1.858 31.616 29.700 0.096 0.000 1.133 35 E HN 0.150 nan 8.360 nan 0.000 0.409 36 E N 1.981 122.205 120.200 0.039 0.000 2.366 36 E HA 0.005 4.354 4.350 -0.001 0.000 0.266 36 E C 0.274 176.920 176.600 0.077 0.000 1.015 36 E CA 0.135 56.554 56.400 0.032 0.000 0.906 36 E CB 0.583 30.294 29.700 0.017 0.000 0.979 36 E HN 0.573 nan 8.360 nan 0.000 0.443 37 S N 3.263 119.028 115.700 0.109 0.000 2.514 37 S HA 0.152 4.622 4.470 -0.001 0.000 0.223 37 S C 0.363 175.047 174.600 0.140 0.000 1.046 37 S CA -0.112 58.171 58.200 0.138 0.000 0.914 37 S CB 0.965 64.282 63.200 0.195 0.000 0.807 37 S HN 0.336 nan 8.310 nan 0.000 0.497 38 V N 1.887 121.906 119.914 0.175 0.000 3.077 38 V HA 0.764 4.883 4.120 -0.001 0.000 0.299 38 V C -2.049 174.213 176.094 0.281 0.000 1.276 38 V CA -1.027 61.418 62.300 0.242 0.000 0.993 38 V CB 2.336 34.342 31.823 0.306 0.000 1.076 38 V HN 0.800 nan 8.190 nan 0.000 0.434 39 R N 4.007 124.693 120.500 0.309 0.000 2.710 39 R HA 0.686 5.026 4.340 -0.001 0.000 0.270 39 R C -2.198 174.241 176.300 0.232 0.000 1.021 39 R CA -0.723 55.527 56.100 0.249 0.000 0.889 39 R CB 1.836 32.197 30.300 0.102 0.000 1.243 39 R HN 0.674 nan 8.270 nan 0.000 0.464 40 F N 2.057 121.964 119.950 -0.072 0.000 2.460 40 F HA 0.399 4.925 4.527 -0.001 0.000 0.341 40 F C -1.173 174.530 175.800 -0.162 0.000 1.130 40 F CA -0.725 57.069 58.000 -0.344 0.000 0.962 40 F CB 1.707 40.214 39.000 -0.821 0.000 1.171 40 F HN 0.629 nan 8.300 nan 0.000 0.436 41 D N 3.496 123.450 120.400 -0.743 0.000 2.303 41 D HA 0.142 4.782 4.640 -0.001 0.000 0.236 41 D C 0.893 176.716 176.300 -0.794 0.000 1.068 41 D CA -0.042 53.657 54.000 -0.501 0.000 0.830 41 D CB 1.998 42.618 40.800 -0.300 0.000 1.109 41 D HN 0.610 nan 8.370 nan 0.000 0.496 42 S N 2.617 118.061 115.700 -0.427 0.000 2.469 42 S HA -0.168 4.302 4.470 -0.001 0.000 0.238 42 S C 1.042 175.522 174.600 -0.200 0.000 0.998 42 S CA 0.701 58.760 58.200 -0.235 0.000 0.957 42 S CB 0.099 63.349 63.200 0.083 0.000 0.764 42 S HN 0.413 nan 8.310 nan 0.000 0.514 43 D N 0.845 121.125 120.400 -0.199 0.000 2.317 43 D HA 0.105 4.744 4.640 -0.001 0.000 0.211 43 D C 1.726 177.927 176.300 -0.165 0.000 0.966 43 D CA 0.437 54.349 54.000 -0.148 0.000 0.876 43 D CB 0.166 40.887 40.800 -0.132 0.000 0.927 43 D HN 0.402 nan 8.370 nan 0.000 0.519 44 V N -0.946 118.817 119.914 -0.252 0.000 2.922 44 V HA 0.236 4.355 4.120 -0.001 0.000 0.242 44 V C 1.823 177.789 176.094 -0.213 0.000 1.094 44 V CA 0.995 63.166 62.300 -0.216 0.000 1.106 44 V CB 0.363 32.046 31.823 -0.233 0.000 0.799 44 V HN 0.299 nan 8.190 nan 0.000 0.474 45 G N 1.294 109.875 108.800 -0.366 0.000 2.175 45 G HA2 -0.213 3.746 3.960 -0.001 0.000 0.244 45 G HA3 -0.213 3.746 3.960 -0.001 0.000 0.244 45 G C 0.072 174.962 174.900 -0.016 0.000 0.982 45 G CA 0.422 45.422 45.100 -0.166 0.000 0.641 45 G HN 0.729 nan 8.290 nan 0.000 0.527 46 E N -1.302 118.779 120.200 -0.197 0.000 2.423 46 E HA 0.620 4.970 4.350 -0.001 0.000 0.280 46 E C -0.932 175.699 176.600 0.051 0.000 1.030 46 E CA -1.423 55.047 56.400 0.118 0.000 0.812 46 E CB 0.762 30.554 29.700 0.152 0.000 1.313 46 E HN 0.133 nan 8.360 nan 0.000 0.456 47 Y N 0.575 121.081 120.300 0.344 0.000 2.397 47 Y HA 0.346 4.895 4.550 -0.001 0.000 0.335 47 Y C 0.406 176.408 175.900 0.170 0.000 1.213 47 Y CA 0.008 58.300 58.100 0.318 0.000 1.391 47 Y CB 0.769 39.494 38.460 0.442 0.000 1.293 47 Y HN 0.175 nan 8.280 nan 0.000 0.557 48 R N 1.488 122.158 120.500 0.283 0.000 2.574 48 R HA 0.566 4.906 4.340 -0.001 0.000 0.288 48 R C -1.001 175.398 176.300 0.165 0.000 1.004 48 R CA -1.296 54.901 56.100 0.162 0.000 0.895 48 R CB 1.741 32.084 30.300 0.071 0.000 1.191 48 R HN 0.745 nan 8.270 nan 0.000 0.444 49 A N 2.107 124.999 122.820 0.121 0.000 2.440 49 A HA 0.298 4.618 4.320 -0.001 0.000 0.251 49 A C 0.963 178.594 177.584 0.079 0.000 1.089 49 A CA -0.316 51.779 52.037 0.097 0.000 0.779 49 A CB 0.508 19.543 19.000 0.058 0.000 1.022 49 A HN 0.482 nan 8.150 nan 0.000 0.492 50 V N 1.882 121.845 119.914 0.082 0.000 3.125 50 V HA 0.079 4.198 4.120 -0.001 0.000 0.249 50 V C 1.244 177.370 176.094 0.054 0.000 1.113 50 V CA 1.868 64.205 62.300 0.062 0.000 1.106 50 V CB -0.533 31.328 31.823 0.064 0.000 0.768 50 V HN 1.091 nan 8.190 nan 0.000 0.468 51 T N -3.908 110.682 114.554 0.060 0.000 2.841 51 T HA 0.405 4.755 4.350 -0.001 0.000 0.296 51 T C 0.477 175.202 174.700 0.041 0.000 1.166 51 T CA -0.471 61.660 62.100 0.051 0.000 1.007 51 T CB 2.141 71.048 68.868 0.065 0.000 1.253 51 T HN -0.020 nan 8.240 nan 0.000 0.511 52 E N 0.350 120.568 120.200 0.031 0.000 2.097 52 E HA -0.086 4.263 4.350 -0.001 0.000 0.196 52 E C 1.784 178.387 176.600 0.005 0.000 1.000 52 E CA 0.998 57.407 56.400 0.015 0.000 0.804 52 E CB -0.535 29.172 29.700 0.012 0.000 0.740 52 E HN 0.480 nan 8.360 nan 0.000 0.454 53 L N 0.166 121.399 121.223 0.016 0.000 2.187 53 L HA -0.025 4.314 4.340 -0.001 0.000 0.213 53 L C 1.937 178.802 176.870 -0.008 0.000 1.100 53 L CA 2.043 56.882 54.840 -0.002 0.000 0.765 53 L CB -0.640 41.435 42.059 0.027 0.000 0.904 53 L HN 0.228 nan 8.230 nan 0.000 0.437 54 G N -2.017 106.796 108.800 0.022 0.000 3.042 54 G HA2 -0.048 3.912 3.960 -0.001 0.000 0.212 54 G HA3 -0.048 3.912 3.960 -0.001 0.000 0.212 54 G C 1.562 176.438 174.900 -0.039 0.000 1.166 54 G CA -0.097 45.010 45.100 0.012 0.000 0.767 54 G HN 0.280 nan 8.290 nan 0.000 0.546 55 R N 0.813 121.294 120.500 -0.031 0.000 2.083 55 R HA -0.108 4.231 4.340 -0.001 0.000 0.237 55 R C -0.248 176.002 176.300 -0.082 0.000 1.137 55 R CA 1.636 57.714 56.100 -0.037 0.000 0.951 55 R CB -1.230 29.056 30.300 -0.023 0.000 0.851 55 R HN 0.283 nan 8.270 nan 0.000 0.434 56 P HA -0.141 nan 4.420 nan 0.000 0.215 56 P C 0.467 177.625 177.300 -0.237 0.000 1.153 56 P CA 1.358 64.365 63.100 -0.154 0.000 0.853 56 P CB -0.049 31.548 31.700 -0.171 0.000 0.788 57 D N -0.672 119.504 120.400 -0.373 0.000 2.123 57 D HA -0.076 4.564 4.640 -0.001 0.000 0.200 57 D C 2.015 177.877 176.300 -0.729 0.000 0.976 57 D CA 1.389 54.896 54.000 -0.821 0.000 0.831 57 D CB -0.725 39.398 40.800 -1.128 0.000 0.974 57 D HN 0.068 nan 8.370 nan 0.000 0.469 58 A N 1.421 124.073 122.820 -0.280 0.000 1.902 58 A HA -0.223 4.097 4.320 -0.001 0.000 0.217 58 A C 2.107 179.707 177.584 0.026 0.000 1.181 58 A CA 1.489 53.533 52.037 0.011 0.000 0.623 58 A CB -0.532 18.538 19.000 0.117 0.000 0.818 58 A HN 0.183 nan 8.150 nan 0.000 0.443 59 E N -1.673 118.515 120.200 -0.021 0.000 2.031 59 E HA -0.207 4.142 4.350 -0.001 0.000 0.193 59 E C 1.975 178.607 176.600 0.053 0.000 0.994 59 E CA 1.487 57.903 56.400 0.026 0.000 0.800 59 E CB -0.354 29.351 29.700 0.008 0.000 0.752 59 E HN 0.750 nan 8.360 nan 0.000 0.447 60 Y N 0.474 120.669 120.300 -0.175 0.000 2.145 60 Y HA -0.241 4.309 4.550 -0.001 0.000 0.286 60 Y C 1.797 177.683 175.900 -0.024 0.000 1.145 60 Y CA 1.374 59.379 58.100 -0.157 0.000 1.148 60 Y CB -0.400 37.881 38.460 -0.297 0.000 0.981 60 Y HN 0.143 nan 8.280 nan 0.000 0.507 61 W N 0.618 121.749 121.300 -0.283 0.000 2.402 61 W HA -0.128 4.531 4.660 -0.001 0.000 0.286 61 W C 1.943 178.367 176.519 -0.159 0.000 1.221 61 W CA 1.128 58.213 57.345 -0.432 0.000 1.257 61 W CB -1.350 27.672 29.460 -0.731 0.000 1.120 61 W HN 0.175 nan 8.180 nan 0.000 0.551 62 N N 0.115 118.939 118.700 0.206 0.000 2.453 62 N HA -0.120 4.620 4.740 -0.001 0.000 0.183 62 N C 1.686 177.270 175.510 0.124 0.000 1.041 62 N CA 1.506 54.690 53.050 0.223 0.000 0.900 62 N CB -0.522 38.097 38.487 0.220 0.000 0.961 62 N HN 0.104 nan 8.380 nan 0.000 0.443 63 S N -0.808 114.935 115.700 0.071 0.000 2.593 63 S HA 0.103 4.572 4.470 -0.001 0.000 0.217 63 S C 0.522 175.136 174.600 0.025 0.000 0.966 63 S CA -0.154 58.079 58.200 0.055 0.000 0.914 63 S CB 0.030 63.273 63.200 0.073 0.000 0.776 63 S HN 0.164 nan 8.310 nan 0.000 0.523 64 Q N 1.220 121.021 119.800 0.002 0.000 2.509 64 Q HA 0.356 4.695 4.340 -0.001 0.000 0.236 64 Q C 0.275 176.283 176.000 0.014 0.000 1.073 64 Q CA -0.748 55.043 55.803 -0.020 0.000 0.867 64 Q CB 1.127 29.810 28.738 -0.091 0.000 1.181 64 Q HN 0.067 nan 8.270 nan 0.000 0.526 65 K N 1.155 121.569 120.400 0.023 0.000 2.103 65 K HA -0.167 4.153 4.320 -0.001 0.000 0.207 65 K C 0.839 177.446 176.600 0.012 0.000 1.048 65 K CA 1.249 57.553 56.287 0.029 0.000 0.930 65 K CB 0.140 32.657 32.500 0.028 0.000 0.716 65 K HN 0.567 nan 8.250 nan 0.000 0.444 66 D N 0.944 121.342 120.400 -0.004 0.000 2.097 66 D HA -0.161 4.478 4.640 -0.001 0.000 0.195 66 D C 1.997 178.275 176.300 -0.036 0.000 0.989 66 D CA 0.725 54.714 54.000 -0.018 0.000 0.827 66 D CB -0.172 40.615 40.800 -0.022 0.000 0.966 66 D HN 0.021 nan 8.370 nan 0.000 0.456 67 L N 1.217 122.413 121.223 -0.045 0.000 1.989 67 L HA -0.165 4.175 4.340 -0.001 0.000 0.211 67 L C 2.331 179.159 176.870 -0.069 0.000 1.071 67 L CA 1.497 56.292 54.840 -0.074 0.000 0.749 67 L CB -0.823 41.185 42.059 -0.084 0.000 0.890 67 L HN 0.008 nan 8.230 nan 0.000 0.431 68 L N -0.637 120.585 121.223 -0.001 0.000 2.083 68 L HA -0.234 4.105 4.340 -0.001 0.000 0.209 68 L C 2.615 179.472 176.870 -0.022 0.000 1.083 68 L CA 1.744 56.591 54.840 0.012 0.000 0.752 68 L CB -0.599 41.528 42.059 0.113 0.000 0.899 68 L HN 0.476 nan 8.230 nan 0.000 0.433 69 E N -0.368 119.826 120.200 -0.010 0.000 2.077 69 E HA -0.275 4.075 4.350 -0.001 0.000 0.193 69 E C 2.257 178.833 176.600 -0.039 0.000 0.989 69 E CA 1.019 57.414 56.400 -0.008 0.000 0.800 69 E CB 0.048 29.747 29.700 -0.003 0.000 0.746 69 E HN 0.347 nan 8.360 nan 0.000 0.452 70 Q N 0.542 120.297 119.800 -0.075 0.000 2.046 70 Q HA -0.164 4.176 4.340 -0.001 0.000 0.200 70 Q C 2.150 178.058 176.000 -0.154 0.000 0.975 70 Q CA 1.213 56.955 55.803 -0.102 0.000 0.836 70 Q CB -0.047 28.619 28.738 -0.119 0.000 0.896 70 Q HN 0.166 nan 8.270 nan 0.000 0.428 71 R N 0.417 120.758 120.500 -0.264 0.000 2.096 71 R HA -0.071 4.269 4.340 -0.001 0.000 0.235 71 R C 2.307 178.449 176.300 -0.264 0.000 1.127 71 R CA 1.178 56.989 56.100 -0.483 0.000 0.968 71 R CB -0.533 29.092 30.300 -1.125 0.000 0.861 71 R HN 0.305 nan 8.270 nan 0.000 0.440 72 R N 0.029 120.485 120.500 -0.073 0.000 2.148 72 R HA 0.025 4.364 4.340 -0.001 0.000 0.227 72 R C 1.938 178.285 176.300 0.078 0.000 1.103 72 R CA 1.224 57.397 56.100 0.121 0.000 0.983 72 R CB -0.130 30.247 30.300 0.129 0.000 0.874 72 R HN 0.152 nan 8.270 nan 0.000 0.451 73 A N 0.443 123.279 122.820 0.026 0.000 2.218 73 A HA 0.209 4.528 4.320 -0.001 0.000 0.209 73 A C 2.079 179.695 177.584 0.052 0.000 1.168 73 A CA 0.722 52.781 52.037 0.036 0.000 0.804 73 A CB -0.094 18.915 19.000 0.014 0.000 0.834 73 A HN 0.316 nan 8.150 nan 0.000 0.482 74 A N 0.374 123.220 122.820 0.044 0.000 2.019 74 A HA -0.035 4.285 4.320 -0.001 0.000 0.219 74 A C 2.183 179.880 177.584 0.189 0.000 1.164 74 A CA 1.799 53.895 52.037 0.098 0.000 0.644 74 A CB -1.136 17.878 19.000 0.022 0.000 0.805 74 A HN 1.130 nan 8.150 nan 0.000 0.449 75 V N -2.250 117.757 119.914 0.154 0.000 2.688 75 V HA -0.217 3.903 4.120 -0.001 0.000 0.256 75 V C 1.504 177.678 176.094 0.134 0.000 1.084 75 V CA 2.397 64.779 62.300 0.137 0.000 1.103 75 V CB -0.665 31.218 31.823 0.101 0.000 0.688 75 V HN 0.415 nan 8.190 nan 0.000 0.480 76 D N 1.169 121.644 120.400 0.126 0.000 2.468 76 D HA -0.015 4.625 4.640 -0.001 0.000 0.243 76 D C 2.515 178.904 176.300 0.148 0.000 0.994 76 D CA 2.201 56.275 54.000 0.123 0.000 0.932 76 D CB -0.613 40.241 40.800 0.089 0.000 1.078 76 D HN 0.670 nan 8.370 nan 0.000 0.473 77 T N -1.691 112.936 114.554 0.122 0.000 3.007 77 T HA -0.143 4.206 4.350 -0.001 0.000 0.270 77 T C 1.763 176.560 174.700 0.163 0.000 1.107 77 T CA 0.812 62.970 62.100 0.098 0.000 1.118 77 T CB -0.147 68.740 68.868 0.032 0.000 0.889 77 T HN 0.125 nan 8.240 nan 0.000 0.506 78 Y N -0.020 120.321 120.300 0.067 0.000 2.624 78 Y HA 0.289 4.839 4.550 -0.001 0.000 0.260 78 Y C 2.524 178.540 175.900 0.193 0.000 1.090 78 Y CA -0.518 57.633 58.100 0.085 0.000 1.347 78 Y CB -0.327 38.131 38.460 -0.004 0.000 1.349 78 Y HN 0.201 nan 8.280 nan 0.000 0.502 79 c N 1.740 120.363 118.600 0.039 0.000 2.418 79 c HA -0.126 4.443 4.570 -0.001 0.000 0.280 79 c C 2.682 176.980 174.090 0.347 0.000 1.223 79 c CA 1.671 58.037 56.329 0.062 0.000 1.736 79 c CB -1.230 41.296 42.510 0.028 0.000 2.056 79 c HN 0.532 nan 8.230 nan 0.000 0.459 80 R N -0.544 120.140 120.500 0.307 0.000 2.120 80 R HA -0.140 4.199 4.340 -0.001 0.000 0.234 80 R C 2.357 178.786 176.300 0.215 0.000 1.123 80 R CA 1.220 57.492 56.100 0.286 0.000 0.975 80 R CB -0.591 29.820 30.300 0.185 0.000 0.866 80 R HN 0.728 nan 8.270 nan 0.000 0.446 81 H N 0.921 120.058 119.070 0.111 0.000 2.293 81 H HA -0.064 4.492 4.556 -0.001 0.000 0.300 81 H C 1.314 176.671 175.328 0.049 0.000 1.082 81 H CA 1.556 57.649 56.048 0.075 0.000 1.308 81 H CB 0.183 29.984 29.762 0.064 0.000 1.375 81 H HN 0.124 nan 8.280 nan 0.000 0.495 82 N N 0.336 119.022 118.700 -0.022 0.000 2.289 82 N HA -0.161 4.578 4.740 -0.001 0.000 0.184 82 N C 1.851 177.276 175.510 -0.141 0.000 1.016 82 N CA 0.831 53.806 53.050 -0.125 0.000 0.872 82 N CB -0.758 37.654 38.487 -0.125 0.000 0.973 82 N HN 0.464 nan 8.380 nan 0.000 0.433 83 Y N 1.297 121.464 120.300 -0.222 0.000 2.224 83 Y HA -0.069 4.480 4.550 -0.001 0.000 0.289 83 Y C 2.311 178.045 175.900 -0.277 0.000 1.146 83 Y CA 1.751 59.603 58.100 -0.413 0.000 1.182 83 Y CB -0.577 37.442 38.460 -0.734 0.000 0.983 83 Y HN 0.020 nan 8.280 nan 0.000 0.524 84 G N -0.845 107.958 108.800 0.006 0.000 2.408 84 G HA2 -0.193 3.766 3.960 -0.001 0.000 0.217 84 G HA3 -0.193 3.766 3.960 -0.001 0.000 0.217 84 G C 1.676 176.509 174.900 -0.112 0.000 1.150 84 G CA 1.126 46.209 45.100 -0.028 0.000 0.776 84 G HN 0.353 nan 8.290 nan 0.000 0.542 85 V N 1.072 120.870 119.914 -0.194 0.000 2.343 85 V HA -0.018 4.102 4.120 -0.001 0.000 0.247 85 V C 2.833 178.938 176.094 0.019 0.000 1.051 85 V CA 2.087 64.317 62.300 -0.116 0.000 1.036 85 V CB -0.543 31.177 31.823 -0.171 0.000 0.654 85 V HN 0.450 nan 8.190 nan 0.000 0.451 86 G N -0.291 108.404 108.800 -0.176 0.000 3.020 86 G HA2 -0.027 3.933 3.960 -0.001 0.000 0.217 86 G HA3 -0.027 3.933 3.960 -0.001 0.000 0.217 86 G C 1.268 175.985 174.900 -0.306 0.000 1.144 86 G CA 0.557 45.425 45.100 -0.387 0.000 0.760 86 G HN 0.664 nan 8.290 nan 0.000 0.548 87 E N 1.721 121.746 120.200 -0.292 0.000 2.136 87 E HA -0.297 4.053 4.350 -0.001 0.000 0.202 87 E C 2.322 178.909 176.600 -0.022 0.000 1.019 87 E CA 1.954 58.174 56.400 -0.300 0.000 0.819 87 E CB -0.672 28.837 29.700 -0.319 0.000 0.739 87 E HN 0.432 nan 8.360 nan 0.000 0.458 88 S N 0.782 116.580 115.700 0.163 0.000 2.419 88 S HA -0.152 4.317 4.470 -0.001 0.000 0.233 88 S C 1.355 176.126 174.600 0.284 0.000 1.016 88 S CA 1.078 59.378 58.200 0.167 0.000 0.974 88 S CB -0.558 62.654 63.200 0.019 0.000 0.786 88 S HN 0.554 nan 8.310 nan 0.000 0.492 89 F N 0.957 120.824 119.950 -0.138 0.000 2.775 89 F HA 0.529 5.055 4.527 -0.001 0.000 0.313 89 F C 1.029 176.721 175.800 -0.180 0.000 1.121 89 F CA -0.725 57.174 58.000 -0.168 0.000 1.206 89 F CB -0.852 38.013 39.000 -0.225 0.000 1.052 89 F HN 0.317 nan 8.300 nan 0.000 0.524 90 T N -3.398 111.101 114.554 -0.092 0.000 3.400 90 T HA 0.146 4.496 4.350 -0.001 0.000 0.228 90 T C 1.544 176.328 174.700 0.139 0.000 0.992 90 T CA 0.949 63.051 62.100 0.003 0.000 1.222 90 T CB -0.626 68.158 68.868 -0.140 0.000 1.236 90 T HN -0.101 nan 8.240 nan 0.000 0.357 91 V N 2.545 122.434 119.914 -0.042 0.000 2.490 91 V HA -0.088 4.031 4.120 -0.001 0.000 0.250 91 V C 2.143 178.271 176.094 0.058 0.000 1.061 91 V CA 1.903 64.184 62.300 -0.032 0.000 1.064 91 V CB -0.959 30.742 31.823 -0.202 0.000 0.670 91 V HN 0.591 nan 8.190 nan 0.000 0.461 92 Q N -0.652 119.187 119.800 0.065 0.000 2.188 92 Q HA 0.198 4.537 4.340 -0.001 0.000 0.212 92 Q C 0.819 176.901 176.000 0.138 0.000 0.846 92 Q CA -0.265 55.591 55.803 0.088 0.000 0.989 92 Q CB 0.403 29.173 28.738 0.054 0.000 1.114 92 Q HN 0.506 nan 8.270 nan 0.000 0.488 93 R N 1.664 122.293 120.500 0.214 0.000 2.389 93 R HA 0.155 4.495 4.340 -0.001 0.000 0.295 93 R C -0.721 175.796 176.300 0.361 0.000 1.075 93 R CA 0.052 56.293 56.100 0.234 0.000 1.005 93 R CB 0.544 30.932 30.300 0.146 0.000 0.987 93 R HN -0.086 nan 8.270 nan 0.000 0.452 94 R N 3.728 124.389 120.500 0.269 0.000 2.532 94 R HA 0.402 4.741 4.340 -0.001 0.000 0.297 94 R C -1.563 174.902 176.300 0.274 0.000 0.984 94 R CA -0.845 55.434 56.100 0.300 0.000 0.884 94 R CB 2.176 32.594 30.300 0.197 0.000 1.182 94 R HN 0.362 nan 8.270 nan 0.000 0.442 95 V N 2.075 122.200 119.914 0.352 0.000 2.524 95 V HA 0.231 4.350 4.120 -0.001 0.000 0.297 95 V C 0.169 176.383 176.094 0.200 0.000 1.035 95 V CA -0.918 61.532 62.300 0.249 0.000 0.867 95 V CB 2.165 34.144 31.823 0.260 0.000 1.004 95 V HN 0.656 nan 8.190 nan 0.000 0.426 96 E N 6.862 127.131 120.200 0.115 0.000 2.392 96 E HA 0.233 4.583 4.350 -0.001 0.000 0.264 96 E C -2.220 174.385 176.600 0.008 0.000 1.024 96 E CA -1.383 55.030 56.400 0.021 0.000 0.903 96 E CB 1.195 30.917 29.700 0.037 0.000 0.963 96 E HN 0.446 nan 8.360 nan 0.000 0.432 97 P HA 0.117 nan 4.420 nan 0.000 0.278 97 P C -1.264 176.049 177.300 0.022 0.000 1.238 97 P CA -0.150 62.959 63.100 0.014 0.000 0.794 97 P CB 0.839 32.403 31.700 -0.226 0.000 0.955 98 K N 1.430 121.878 120.400 0.080 0.000 2.227 98 K HA 0.442 4.761 4.320 -0.001 0.000 0.280 98 K C -0.562 176.073 176.600 0.058 0.000 1.041 98 K CA -0.766 55.558 56.287 0.063 0.000 0.905 98 K CB 1.205 33.752 32.500 0.078 0.000 1.068 98 K HN 0.254 nan 8.250 nan 0.000 0.470 99 V N 2.399 122.334 119.914 0.035 0.000 2.540 99 V HA 0.431 4.551 4.120 -0.001 0.000 0.302 99 V C -0.157 175.977 176.094 0.065 0.000 1.035 99 V CA -0.780 61.536 62.300 0.026 0.000 0.873 99 V CB 1.667 33.472 31.823 -0.030 0.000 0.992 99 V HN 0.988 nan 8.190 nan 0.000 0.428 100 T N 1.015 115.632 114.554 0.105 0.000 2.916 100 T HA 0.781 5.131 4.350 -0.001 0.000 0.305 100 T C -1.149 173.670 174.700 0.199 0.000 1.119 100 T CA -0.740 61.469 62.100 0.182 0.000 1.008 100 T CB 1.859 70.881 68.868 0.257 0.000 1.129 100 T HN 0.312 nan 8.240 nan 0.000 0.480 101 V N 3.521 123.586 119.914 0.253 0.000 2.487 101 V HA 0.805 4.924 4.120 -0.001 0.000 0.298 101 V C -1.220 175.087 176.094 0.354 0.000 1.028 101 V CA -0.767 61.668 62.300 0.225 0.000 0.860 101 V CB 0.898 32.914 31.823 0.322 0.000 0.991 101 V HN 1.053 nan 8.190 nan 0.000 0.427 102 Y N 3.480 123.853 120.300 0.121 0.000 2.624 102 Y HA 0.780 5.329 4.550 -0.001 0.000 0.334 102 Y C -3.276 172.522 175.900 -0.169 0.000 1.155 102 Y CA -3.254 54.873 58.100 0.045 0.000 1.046 102 Y CB 1.263 39.776 38.460 0.087 0.000 1.316 102 Y HN 0.369 nan 8.280 nan 0.000 0.457 103 P HA 0.135 nan 4.420 nan 0.000 0.275 103 P C -0.330 176.965 177.300 -0.008 0.000 1.228 103 P CA -0.190 62.766 63.100 -0.240 0.000 0.786 103 P CB 1.261 32.851 31.700 -0.184 0.000 0.927 104 S N 2.059 117.702 115.700 -0.096 0.000 2.549 104 S HA 0.004 4.473 4.470 -0.001 0.000 0.286 104 S C 1.307 175.931 174.600 0.041 0.000 1.314 104 S CA -0.327 57.869 58.200 -0.006 0.000 1.062 104 S CB 0.073 63.233 63.200 -0.066 0.000 0.865 104 S HN 0.446 nan 8.310 nan 0.000 0.498 105 K N 2.404 122.855 120.400 0.085 0.000 2.519 105 K HA -0.012 4.308 4.320 -0.001 0.000 0.196 105 K C -0.065 176.550 176.600 0.025 0.000 1.041 105 K CA 0.740 57.061 56.287 0.057 0.000 0.954 105 K CB -0.405 32.130 32.500 0.057 0.000 0.774 105 K HN 0.450 nan 8.250 nan 0.000 0.480 106 T N 2.044 116.606 114.554 0.012 0.000 2.809 106 T HA 0.209 4.558 4.350 -0.001 0.000 0.284 106 T C -1.011 173.676 174.700 -0.021 0.000 0.992 106 T CA -0.836 61.261 62.100 -0.003 0.000 0.957 106 T CB 1.625 70.491 68.868 -0.003 0.000 0.942 106 T HN 0.030 nan 8.240 nan 0.000 0.439 107 Q N 3.605 123.392 119.800 -0.022 0.000 2.700 107 Q HA 0.257 4.596 4.340 -0.001 0.000 0.249 107 Q C -2.198 173.786 176.000 -0.026 0.000 1.033 107 Q CA -1.691 54.094 55.803 -0.030 0.000 0.804 107 Q CB 1.557 30.277 28.738 -0.030 0.000 1.164 107 Q HN 0.511 nan 8.270 nan 0.000 0.500 108 P HA 0.307 nan 4.420 nan 0.000 0.214 108 P C -0.576 176.716 177.300 -0.014 0.000 1.807 108 P CA 0.137 63.225 63.100 -0.020 0.000 0.921 108 P CB 0.308 31.999 31.700 -0.016 0.000 1.835 109 L N -0.245 120.961 121.223 -0.028 0.000 2.838 109 L HA 0.305 4.644 4.340 -0.001 0.000 0.266 109 L C -0.478 176.294 176.870 -0.163 0.000 1.040 109 L CA -1.145 53.665 54.840 -0.050 0.000 0.906 109 L CB 2.479 44.607 42.059 0.114 0.000 1.501 109 L HN 0.011 nan 8.230 nan 0.000 0.407 110 Q N -0.120 119.476 119.800 -0.340 0.000 2.257 110 Q HA 0.355 4.695 4.340 -0.001 0.000 0.255 110 Q C -0.280 175.460 176.000 -0.433 0.000 0.920 110 Q CA -0.560 55.003 55.803 -0.401 0.000 0.927 110 Q CB 0.981 29.513 28.738 -0.343 0.000 1.229 110 Q HN 0.576 nan 8.270 nan 0.000 0.433 111 H N 0.460 119.434 119.070 -0.160 0.000 2.845 111 H HA -0.225 4.331 4.556 -0.001 0.000 0.296 111 H C -0.925 174.449 175.328 0.077 0.000 1.116 111 H CA 1.519 57.536 56.048 -0.051 0.000 1.162 111 H CB -1.777 27.961 29.762 -0.040 0.000 1.338 111 H HN 0.771 nan 8.280 nan 0.000 0.370 112 H N 0.198 119.285 119.070 0.028 0.000 2.466 112 H HA 0.302 4.858 4.556 -0.001 0.000 0.338 112 H C 0.545 175.827 175.328 -0.076 0.000 1.091 112 H CA -0.582 55.448 56.048 -0.029 0.000 1.207 112 H CB 1.508 31.239 29.762 -0.051 0.000 1.466 112 H HN 0.194 nan 8.280 nan 0.000 0.493 113 N N 4.374 123.064 118.700 -0.017 0.000 2.511 113 N HA 0.144 4.884 4.740 -0.001 0.000 0.249 113 N C -1.008 174.328 175.510 -0.290 0.000 0.971 113 N CA -0.403 52.562 53.050 -0.141 0.000 0.938 113 N CB 1.038 39.434 38.487 -0.151 0.000 1.131 113 N HN 0.391 nan 8.380 nan 0.000 0.505 114 L N 5.640 126.715 121.223 -0.248 0.000 2.315 114 L HA 0.323 4.663 4.340 -0.001 0.000 0.283 114 L C -0.612 176.023 176.870 -0.392 0.000 1.089 114 L CA -0.297 54.364 54.840 -0.298 0.000 0.833 114 L CB 0.426 42.373 42.059 -0.187 0.000 1.170 114 L HN 0.489 nan 8.230 nan 0.000 0.442 115 L N 5.486 126.386 121.223 -0.538 0.000 2.325 115 L HA 0.489 4.829 4.340 -0.001 0.000 0.279 115 L C -0.414 176.255 176.870 -0.335 0.000 1.054 115 L CA -0.753 53.738 54.840 -0.581 0.000 0.804 115 L CB 1.940 43.480 42.059 -0.865 0.000 1.200 115 L HN 0.297 nan 8.230 nan 0.000 0.436 116 V N 1.579 121.309 119.914 -0.307 0.000 2.495 116 V HA 0.243 4.363 4.120 -0.001 0.000 0.298 116 V C -0.474 175.528 176.094 -0.153 0.000 1.031 116 V CA -0.613 61.523 62.300 -0.273 0.000 0.871 116 V CB 1.872 33.300 31.823 -0.657 0.000 0.988 116 V HN 0.872 nan 8.190 nan 0.000 0.432 117 c N 4.900 123.530 118.600 0.050 0.000 2.258 117 c HA 0.613 5.182 4.570 -0.001 0.000 0.321 117 c C 0.673 174.730 174.090 -0.055 0.000 1.168 117 c CA -0.364 55.934 56.329 -0.052 0.000 1.531 117 c CB -0.145 42.204 42.510 -0.269 0.000 2.095 117 c HN 0.935 nan 8.230 nan 0.000 0.449 118 S N 4.385 120.074 115.700 -0.018 0.000 2.489 118 S HA 0.679 5.149 4.470 -0.001 0.000 0.277 118 S C -0.590 174.059 174.600 0.082 0.000 1.230 118 S CA -0.330 57.921 58.200 0.085 0.000 1.053 118 S CB 0.540 63.882 63.200 0.237 0.000 0.955 118 S HN 0.716 nan 8.310 nan 0.000 0.488 119 V N 5.585 125.562 119.914 0.105 0.000 2.409 119 V HA 0.603 4.723 4.120 -0.001 0.000 0.290 119 V C -0.098 176.187 176.094 0.319 0.000 1.017 119 V CA -0.597 61.773 62.300 0.116 0.000 0.841 119 V CB 1.036 32.845 31.823 -0.023 0.000 1.003 119 V HN 0.980 nan 8.190 nan 0.000 0.426 120 S N 2.277 118.156 115.700 0.298 0.000 2.704 120 S HA 0.844 5.313 4.470 -0.001 0.000 0.296 120 S C 0.745 175.506 174.600 0.268 0.000 1.138 120 S CA -0.069 58.306 58.200 0.291 0.000 0.875 120 S CB 1.859 65.153 63.200 0.157 0.000 1.151 120 S HN 2.168 nan 8.310 nan 0.000 0.500 121 G N 0.347 109.216 108.800 0.114 0.000 2.187 121 G HA2 -0.224 3.736 3.960 -0.001 0.000 0.261 121 G HA3 -0.224 3.736 3.960 -0.001 0.000 0.261 121 G C -0.185 174.805 174.900 0.149 0.000 1.000 121 G CA 0.811 45.963 45.100 0.087 0.000 0.718 121 G HN 1.481 nan 8.290 nan 0.000 0.519 122 F N -1.606 118.414 119.950 0.116 0.000 2.408 122 F HA 0.876 5.403 4.527 -0.001 0.000 0.325 122 F C -0.188 175.827 175.800 0.359 0.000 1.082 122 F CA -2.724 55.329 58.000 0.088 0.000 1.032 122 F CB 1.078 39.947 39.000 -0.218 0.000 1.259 122 F HN 0.144 nan 8.300 nan 0.000 0.503 123 Y N 1.910 122.496 120.300 0.477 0.000 2.480 123 Y HA 0.423 4.972 4.550 -0.001 0.000 0.329 123 Y C -2.875 173.343 175.900 0.531 0.000 1.127 123 Y CA -2.305 56.094 58.100 0.498 0.000 1.037 123 Y CB 2.203 40.899 38.460 0.394 0.000 1.320 123 Y HN 0.534 nan 8.280 nan 0.000 0.446 124 P HA 0.165 nan 4.420 nan 0.000 0.286 124 P C 0.310 177.320 177.300 -0.483 0.000 1.293 124 P CA 0.494 63.005 63.100 -0.982 0.000 0.770 124 P CB 0.994 32.323 31.700 -0.619 0.000 1.206 125 G N -0.453 107.753 108.800 -0.991 0.000 2.511 125 G HA2 -0.095 3.865 3.960 -0.001 0.000 0.217 125 G HA3 -0.095 3.865 3.960 -0.001 0.000 0.217 125 G C 0.577 175.217 174.900 -0.433 0.000 1.133 125 G CA 0.299 44.620 45.100 -1.298 0.000 0.792 125 G HN 0.677 nan 8.290 nan 0.000 0.539 126 S N -0.085 115.419 115.700 -0.327 0.000 2.515 126 S HA 0.500 4.969 4.470 -0.001 0.000 0.285 126 S C -0.330 174.184 174.600 -0.142 0.000 1.265 126 S CA -0.377 57.703 58.200 -0.199 0.000 1.079 126 S CB 1.154 64.242 63.200 -0.188 0.000 0.877 126 S HN 0.332 nan 8.310 nan 0.000 0.493 127 I N 0.890 121.397 120.570 -0.104 0.000 2.908 127 I HA 0.506 4.676 4.170 -0.001 0.000 0.300 127 I C -1.872 174.180 176.117 -0.108 0.000 1.385 127 I CA -0.603 60.625 61.300 -0.120 0.000 1.004 127 I CB 2.341 40.185 38.000 -0.260 0.000 1.309 127 I HN 0.697 nan 8.210 nan 0.000 0.449 128 E N 4.815 124.951 120.200 -0.107 0.000 2.185 128 E HA 0.566 4.916 4.350 -0.001 0.000 0.261 128 E C -1.887 174.656 176.600 -0.094 0.000 0.879 128 E CA -0.423 55.931 56.400 -0.077 0.000 0.756 128 E CB 1.903 31.574 29.700 -0.048 0.000 1.152 128 E HN 0.296 nan 8.360 nan 0.000 0.416 129 V N 5.894 125.753 119.914 -0.092 0.000 2.376 129 V HA 0.585 4.705 4.120 -0.001 0.000 0.287 129 V C -0.161 175.869 176.094 -0.106 0.000 1.015 129 V CA -0.669 61.554 62.300 -0.128 0.000 0.834 129 V CB 1.348 33.080 31.823 -0.150 0.000 1.001 129 V HN 0.589 nan 8.190 nan 0.000 0.428 130 R N 2.704 123.148 120.500 -0.094 0.000 2.744 130 R HA 0.534 4.873 4.340 -0.001 0.000 0.279 130 R C -1.576 174.694 176.300 -0.051 0.000 0.977 130 R CA -0.622 55.446 56.100 -0.055 0.000 0.906 130 R CB 2.583 32.882 30.300 -0.001 0.000 1.197 130 R HN 0.599 nan 8.270 nan 0.000 0.463 131 W N 1.478 122.733 121.300 -0.074 0.000 2.516 131 W HA 0.503 5.163 4.660 -0.001 0.000 0.343 131 W C -0.567 175.842 176.519 -0.185 0.000 1.094 131 W CA -0.189 57.168 57.345 0.019 0.000 1.250 131 W CB 1.019 30.474 29.460 -0.008 0.000 1.308 131 W HN 0.311 nan 8.180 nan 0.000 0.588 132 F N 0.980 121.202 119.950 0.454 0.000 2.601 132 F HA 0.428 4.954 4.527 -0.001 0.000 0.309 132 F C -0.253 175.702 175.800 0.258 0.000 1.089 132 F CA -1.433 56.725 58.000 0.263 0.000 0.940 132 F CB 2.099 41.189 39.000 0.150 0.000 1.273 132 F HN 0.121 nan 8.300 nan 0.000 0.450 133 R N 2.659 123.326 120.500 0.279 0.000 2.407 133 R HA 0.365 4.704 4.340 -0.001 0.000 0.298 133 R C -0.702 175.593 176.300 -0.008 0.000 1.166 133 R CA -0.246 55.859 56.100 0.009 0.000 1.006 133 R CB 0.045 30.347 30.300 0.004 0.000 1.145 133 R HN 0.800 nan 8.270 nan 0.000 0.538 134 N N 3.067 121.746 118.700 -0.036 0.000 2.758 134 N HA -0.182 4.558 4.740 -0.001 0.000 0.248 134 N C 0.506 176.044 175.510 0.047 0.000 1.076 134 N CA 1.471 54.510 53.050 -0.018 0.000 0.696 134 N CB -1.129 37.328 38.487 -0.051 0.000 0.979 134 N HN 1.075 nan 8.380 nan 0.000 0.550 135 G N -1.102 107.763 108.800 0.109 0.000 2.199 135 G HA2 -0.357 3.603 3.960 -0.001 0.000 0.254 135 G HA3 -0.357 3.603 3.960 -0.001 0.000 0.254 135 G C -0.110 174.971 174.900 0.302 0.000 0.982 135 G CA 0.745 45.918 45.100 0.122 0.000 0.632 135 G HN 0.618 nan 8.290 nan 0.000 0.529 136 Q N 1.071 121.048 119.800 0.296 0.000 2.325 136 Q HA 0.577 4.916 4.340 -0.001 0.000 0.262 136 Q C 0.093 176.185 176.000 0.154 0.000 0.968 136 Q CA -0.526 55.418 55.803 0.235 0.000 0.877 136 Q CB 0.814 29.614 28.738 0.103 0.000 1.253 136 Q HN 0.443 nan 8.270 nan 0.000 0.448 137 E N 3.039 123.195 120.200 -0.074 0.000 2.480 137 E HA -0.046 4.304 4.350 -0.001 0.000 0.258 137 E C -0.663 175.774 176.600 -0.272 0.000 0.984 137 E CA 0.096 56.099 56.400 -0.662 0.000 0.930 137 E CB 0.619 29.930 29.700 -0.648 0.000 0.936 137 E HN 0.467 nan 8.360 nan 0.000 0.466 138 E N 4.556 124.625 120.200 -0.217 0.000 2.152 138 E HA 0.047 4.396 4.350 -0.001 0.000 0.285 138 E C 0.191 176.744 176.600 -0.078 0.000 1.043 138 E CA -0.266 56.090 56.400 -0.074 0.000 0.839 138 E CB 1.360 31.060 29.700 -0.000 0.000 1.069 138 E HN 0.417 nan 8.360 nan 0.000 0.399 139 K N 1.351 121.712 120.400 -0.065 0.000 2.054 139 K HA 0.132 4.451 4.320 -0.001 0.000 0.207 139 K C 0.898 177.471 176.600 -0.044 0.000 1.031 139 K CA 0.385 56.640 56.287 -0.052 0.000 0.952 139 K CB -0.316 32.158 32.500 -0.044 0.000 0.775 139 K HN 0.466 nan 8.250 nan 0.000 0.447 140 A N -0.228 122.564 122.820 -0.047 0.000 2.346 140 A HA 0.456 4.775 4.320 -0.001 0.000 0.252 140 A C 1.129 178.667 177.584 -0.078 0.000 1.089 140 A CA 0.676 52.681 52.037 -0.053 0.000 0.797 140 A CB -0.241 18.730 19.000 -0.049 0.000 1.047 140 A HN 0.569 nan 8.150 nan 0.000 0.494 141 G N -0.967 107.781 108.800 -0.086 0.000 2.234 141 G HA2 -0.199 3.761 3.960 -0.001 0.000 0.260 141 G HA3 -0.199 3.761 3.960 -0.001 0.000 0.260 141 G C 0.316 175.139 174.900 -0.128 0.000 0.987 141 G CA 0.291 45.315 45.100 -0.126 0.000 0.625 141 G HN 1.426 nan 8.290 nan 0.000 0.532 142 V N 0.762 120.626 119.914 -0.082 0.000 2.686 142 V HA 0.591 4.710 4.120 -0.001 0.000 0.295 142 V C 0.523 176.607 176.094 -0.017 0.000 1.055 142 V CA -0.194 62.085 62.300 -0.036 0.000 1.050 142 V CB 1.702 33.545 31.823 0.033 0.000 0.984 142 V HN 0.466 nan 8.190 nan 0.000 0.482 143 V N 3.361 123.277 119.914 0.004 0.000 2.711 143 V HA 0.439 4.558 4.120 -0.001 0.000 0.304 143 V C -0.315 175.798 176.094 0.031 0.000 1.097 143 V CA -0.287 62.016 62.300 0.006 0.000 0.906 143 V CB 2.151 33.963 31.823 -0.018 0.000 1.015 143 V HN 0.900 nan 8.190 nan 0.000 0.427 144 S N 2.025 117.745 115.700 0.033 0.000 2.578 144 S HA 0.508 4.978 4.470 -0.001 0.000 0.301 144 S C 1.129 175.750 174.600 0.036 0.000 1.091 144 S CA 0.271 58.496 58.200 0.042 0.000 1.032 144 S CB 1.919 65.145 63.200 0.043 0.000 1.064 144 S HN 1.054 nan 8.310 nan 0.000 0.508 145 T N 0.635 115.216 114.554 0.045 0.000 3.100 145 T HA 0.472 4.822 4.350 -0.001 0.000 0.253 145 T C 1.099 175.828 174.700 0.049 0.000 1.118 145 T CA 0.557 62.683 62.100 0.043 0.000 1.058 145 T CB -0.892 68.007 68.868 0.050 0.000 0.953 145 T HN 1.683 nan 8.240 nan 0.000 0.515 146 G N 0.990 109.823 108.800 0.056 0.000 2.746 146 G HA2 0.016 3.975 3.960 -0.001 0.000 0.685 146 G HA3 0.016 3.975 3.960 -0.001 0.000 0.685 146 G C -0.890 174.065 174.900 0.092 0.000 1.350 146 G CA -0.569 44.568 45.100 0.061 0.000 0.837 146 G HN 0.653 nan 8.290 nan 0.000 0.564 147 L N 0.906 122.191 121.223 0.103 0.000 2.418 147 L HA 0.579 4.918 4.340 -0.001 0.000 0.274 147 L C 0.462 177.436 176.870 0.172 0.000 1.135 147 L CA -0.503 54.434 54.840 0.161 0.000 0.870 147 L CB 0.409 42.547 42.059 0.132 0.000 1.154 147 L HN 0.484 nan 8.230 nan 0.000 0.462 148 I N 5.138 125.818 120.570 0.183 0.000 2.339 148 I HA 0.283 4.452 4.170 -0.001 0.000 0.290 148 I C 0.031 176.174 176.117 0.042 0.000 0.994 148 I CA -0.341 61.017 61.300 0.097 0.000 1.191 148 I CB 1.239 39.267 38.000 0.047 0.000 1.343 148 I HN 0.669 nan 8.210 nan 0.000 0.458 149 Q N 5.605 125.358 119.800 -0.079 0.000 2.296 149 Q HA 0.266 4.605 4.340 -0.001 0.000 0.257 149 Q C 0.367 176.151 176.000 -0.361 0.000 0.942 149 Q CA -0.337 55.182 55.803 -0.473 0.000 0.939 149 Q CB 1.062 29.584 28.738 -0.361 0.000 1.198 149 Q HN 0.441 nan 8.270 nan 0.000 0.429 150 N N 2.925 121.371 118.700 -0.423 0.000 2.412 150 N HA 0.053 4.793 4.740 -0.001 0.000 0.184 150 N C 0.751 176.140 175.510 -0.202 0.000 1.101 150 N CA 0.897 53.802 53.050 -0.241 0.000 0.881 150 N CB 0.692 39.067 38.487 -0.188 0.000 0.969 150 N HN 0.920 nan 8.380 nan 0.000 0.459 151 G N 1.838 110.475 108.800 -0.271 0.000 2.179 151 G HA2 -0.257 3.702 3.960 -0.001 0.000 0.260 151 G HA3 -0.257 3.702 3.960 -0.001 0.000 0.260 151 G C 0.073 174.899 174.900 -0.124 0.000 0.977 151 G CA 0.577 45.558 45.100 -0.198 0.000 0.641 151 G HN 0.537 nan 8.290 nan 0.000 0.533 152 D N -1.712 118.631 120.400 -0.096 0.000 2.696 152 D HA 0.281 4.920 4.640 -0.001 0.000 0.269 152 D C 0.570 176.988 176.300 0.196 0.000 1.319 152 D CA -0.882 53.158 54.000 0.067 0.000 0.826 152 D CB -0.848 39.969 40.800 0.027 0.000 1.086 152 D HN 0.653 nan 8.370 nan 0.000 0.481 153 W N 0.661 121.854 121.300 -0.177 0.000 4.301 153 W HA -0.212 4.448 4.660 -0.001 0.000 0.360 153 W C -0.113 176.393 176.519 -0.023 0.000 1.371 153 W CA 0.881 58.126 57.345 -0.167 0.000 0.781 153 W CB -2.656 26.611 29.460 -0.322 0.000 2.488 153 W HN 0.330 nan 8.180 nan 0.000 1.350 154 T N -3.143 111.391 114.554 -0.033 0.000 2.894 154 T HA 0.829 5.179 4.350 -0.001 0.000 0.309 154 T C -0.692 173.757 174.700 -0.418 0.000 1.208 154 T CA -0.990 61.097 62.100 -0.022 0.000 1.016 154 T CB 2.344 71.203 68.868 -0.014 0.000 1.192 154 T HN -0.042 nan 8.240 nan 0.000 0.491 155 F N 0.567 120.206 119.950 -0.519 0.000 2.631 155 F HA 0.787 5.314 4.527 -0.001 0.000 0.328 155 F C 0.059 175.388 175.800 -0.786 0.000 1.067 155 F CA -0.745 56.826 58.000 -0.715 0.000 0.969 155 F CB 2.321 40.731 39.000 -0.983 0.000 1.332 155 F HN 0.950 nan 8.300 nan 0.000 0.490 156 Q N -0.446 119.272 119.800 -0.136 0.000 2.482 156 Q HA 0.745 5.084 4.340 -0.001 0.000 0.286 156 Q C -1.648 174.496 176.000 0.240 0.000 1.007 156 Q CA -0.984 54.890 55.803 0.119 0.000 0.801 156 Q CB 2.710 31.492 28.738 0.074 0.000 1.455 156 Q HN 0.669 nan 8.270 nan 0.000 0.398 157 T N 0.579 115.299 114.554 0.276 0.000 2.977 157 T HA 0.488 4.838 4.350 -0.001 0.000 0.345 157 T C -2.006 172.777 174.700 0.137 0.000 1.562 157 T CA -0.570 61.648 62.100 0.197 0.000 1.090 157 T CB 1.251 70.253 68.868 0.223 0.000 1.383 157 T HN 0.576 nan 8.240 nan 0.000 0.484 158 L N 3.561 124.842 121.223 0.096 0.000 2.333 158 L HA 0.790 5.130 4.340 -0.001 0.000 0.280 158 L C -0.750 176.157 176.870 0.062 0.000 1.004 158 L CA -1.118 53.763 54.840 0.068 0.000 0.820 158 L CB 2.150 44.246 42.059 0.062 0.000 1.247 158 L HN 0.401 nan 8.230 nan 0.000 0.416 159 V N 3.972 123.927 119.914 0.069 0.000 2.349 159 V HA 0.380 4.500 4.120 -0.001 0.000 0.284 159 V C 0.110 176.367 176.094 0.272 0.000 1.014 159 V CA -0.403 61.973 62.300 0.127 0.000 0.826 159 V CB 1.479 33.353 31.823 0.084 0.000 1.009 159 V HN 0.684 nan 8.190 nan 0.000 0.431 160 M N 4.920 124.610 119.600 0.150 0.000 2.283 160 M HA 0.632 5.111 4.480 -0.001 0.000 0.314 160 M C -0.716 175.529 176.300 -0.092 0.000 1.153 160 M CA -0.259 55.066 55.300 0.041 0.000 1.084 160 M CB 1.307 33.868 32.600 -0.064 0.000 1.468 160 M HN 0.512 nan 8.290 nan 0.000 0.474 161 L N 1.272 122.231 121.223 -0.439 0.000 2.482 161 L HA 0.510 4.850 4.340 -0.001 0.000 0.269 161 L C -1.132 175.372 176.870 -0.610 0.000 0.967 161 L CA -0.397 54.016 54.840 -0.712 0.000 0.851 161 L CB 1.661 42.751 42.059 -1.614 0.000 1.242 161 L HN 0.658 nan 8.230 nan 0.000 0.404 162 E N 2.377 122.319 120.200 -0.429 0.000 2.313 162 E HA 0.659 5.008 4.350 -0.001 0.000 0.276 162 E C -0.654 175.678 176.600 -0.446 0.000 1.031 162 E CA 0.233 56.402 56.400 -0.385 0.000 0.857 162 E CB 0.932 30.457 29.700 -0.293 0.000 1.040 162 E HN 0.715 nan 8.360 nan 0.000 0.408 163 T N -0.172 114.113 114.554 -0.448 0.000 2.883 163 T HA 0.526 4.876 4.350 -0.001 0.000 0.301 163 T C -1.020 173.539 174.700 -0.235 0.000 1.158 163 T CA -0.950 60.905 62.100 -0.409 0.000 1.007 163 T CB 1.176 69.610 68.868 -0.725 0.000 1.186 163 T HN 0.093 nan 8.240 nan 0.000 0.499 164 V N 3.538 123.397 119.914 -0.091 0.000 2.235 164 V HA 0.398 4.518 4.120 -0.001 0.000 0.266 164 V C -2.081 174.087 176.094 0.123 0.000 1.055 164 V CA -1.621 60.715 62.300 0.061 0.000 0.844 164 V CB 0.389 32.254 31.823 0.070 0.000 1.097 164 V HN 0.826 nan 8.190 nan 0.000 0.453 165 P HA 0.262 nan 4.420 nan 0.000 0.268 165 P C -0.560 176.852 177.300 0.187 0.000 1.205 165 P CA -0.101 63.147 63.100 0.246 0.000 0.771 165 P CB 0.987 32.827 31.700 0.233 0.000 0.858 166 R N 1.226 121.837 120.500 0.185 0.000 2.515 166 R HA 0.287 4.627 4.340 -0.001 0.000 0.291 166 R C -0.195 176.160 176.300 0.092 0.000 1.046 166 R CA -0.795 55.370 56.100 0.107 0.000 0.914 166 R CB 1.727 32.071 30.300 0.072 0.000 1.191 166 R HN 0.491 nan 8.270 nan 0.000 0.435 167 S N 0.946 116.687 115.700 0.070 0.000 2.711 167 S HA 0.023 4.492 4.470 -0.001 0.000 0.320 167 S C 1.401 176.016 174.600 0.025 0.000 1.240 167 S CA 1.976 60.203 58.200 0.045 0.000 1.034 167 S CB 0.111 63.327 63.200 0.028 0.000 0.741 167 S HN 0.921 nan 8.310 nan 0.000 0.496 168 G N 3.567 112.373 108.800 0.009 0.000 2.258 168 G HA2 -0.211 3.749 3.960 -0.001 0.000 0.233 168 G HA3 -0.211 3.749 3.960 -0.001 0.000 0.233 168 G C -0.149 174.736 174.900 -0.025 0.000 1.006 168 G CA 0.249 45.343 45.100 -0.010 0.000 0.620 168 G HN 0.760 nan 8.290 nan 0.000 0.511 169 E N 0.222 120.410 120.200 -0.019 0.000 2.373 169 E HA 0.441 4.790 4.350 -0.001 0.000 0.267 169 E C -0.276 176.257 176.600 -0.111 0.000 1.032 169 E CA -0.110 56.225 56.400 -0.110 0.000 0.889 169 E CB 1.908 31.512 29.700 -0.161 0.000 0.984 169 E HN 0.137 nan 8.360 nan 0.000 0.425 170 V N 4.415 124.224 119.914 -0.176 0.000 2.326 170 V HA 0.149 4.268 4.120 -0.001 0.000 0.281 170 V C -1.124 174.936 176.094 -0.056 0.000 1.015 170 V CA -0.686 61.584 62.300 -0.049 0.000 0.823 170 V CB 0.025 31.840 31.823 -0.013 0.000 1.009 170 V HN 0.551 nan 8.190 nan 0.000 0.436 171 Y N 2.521 123.000 120.300 0.297 0.000 2.367 171 Y HA 0.491 5.040 4.550 -0.001 0.000 0.342 171 Y C 0.997 177.216 175.900 0.531 0.000 0.979 171 Y CA -0.245 58.092 58.100 0.394 0.000 1.161 171 Y CB 1.446 40.105 38.460 0.331 0.000 1.155 171 Y HN 0.516 nan 8.280 nan 0.000 0.503 172 T N 3.065 117.993 114.554 0.623 0.000 2.824 172 T HA 0.274 4.624 4.350 -0.001 0.000 0.280 172 T C -0.832 174.033 174.700 0.275 0.000 0.995 172 T CA -0.565 61.778 62.100 0.404 0.000 1.009 172 T CB 0.941 69.919 68.868 0.184 0.000 0.955 172 T HN 0.727 nan 8.240 nan 0.000 0.452 173 c N 4.439 122.933 118.600 -0.176 0.000 2.273 173 c HA 0.596 5.165 4.570 -0.001 0.000 0.328 173 c C 0.011 173.942 174.090 -0.265 0.000 1.275 173 c CA -0.429 55.502 56.329 -0.664 0.000 1.704 173 c CB -0.314 41.586 42.510 -1.018 0.000 2.326 173 c HN 0.961 nan 8.230 nan 0.000 0.517 174 Q N 4.428 124.140 119.800 -0.147 0.000 2.316 174 Q HA 0.726 5.066 4.340 -0.001 0.000 0.264 174 Q C -1.638 174.301 176.000 -0.101 0.000 0.987 174 Q CA -0.476 55.282 55.803 -0.075 0.000 0.852 174 Q CB 1.740 30.495 28.738 0.027 0.000 1.287 174 Q HN 0.689 nan 8.270 nan 0.000 0.448 175 V N 3.839 123.687 119.914 -0.109 0.000 2.483 175 V HA 0.382 4.502 4.120 -0.001 0.000 0.297 175 V C -0.910 175.134 176.094 -0.083 0.000 1.027 175 V CA -0.696 61.529 62.300 -0.124 0.000 0.855 175 V CB 1.791 33.512 31.823 -0.171 0.000 0.995 175 V HN 0.834 nan 8.190 nan 0.000 0.424 176 E N 4.084 124.243 120.200 -0.068 0.000 2.158 176 E HA 0.576 4.925 4.350 -0.001 0.000 0.271 176 E C -1.097 175.495 176.600 -0.013 0.000 0.911 176 E CA -0.575 55.804 56.400 -0.036 0.000 0.767 176 E CB 2.053 31.733 29.700 -0.033 0.000 1.120 176 E HN 0.724 nan 8.360 nan 0.000 0.405 177 H N 3.008 122.009 119.070 -0.116 0.000 3.046 177 H HA 0.180 4.735 4.556 -0.001 0.000 0.363 177 H C -2.417 172.873 175.328 -0.063 0.000 1.203 177 H CA -1.942 54.032 56.048 -0.122 0.000 1.169 177 H CB 2.360 32.017 29.762 -0.175 0.000 1.851 177 H HN 0.206 nan 8.280 nan 0.000 0.546 178 P HA -0.126 nan 4.420 nan 0.000 0.226 178 P C 1.222 178.498 177.300 -0.040 0.000 1.146 178 P CA 1.592 64.542 63.100 -0.250 0.000 0.773 178 P CB 0.212 31.715 31.700 -0.327 0.000 0.772 179 S N -1.770 114.057 115.700 0.212 0.000 2.461 179 S HA 0.032 4.501 4.470 -0.001 0.000 0.228 179 S C 0.816 175.506 174.600 0.151 0.000 1.005 179 S CA 0.256 58.622 58.200 0.277 0.000 0.942 179 S CB -1.058 62.389 63.200 0.412 0.000 0.776 179 S HN 0.066 nan 8.310 nan 0.000 0.514 180 V N -0.556 119.431 119.914 0.121 0.000 2.769 180 V HA 0.679 4.799 4.120 -0.001 0.000 0.312 180 V C 1.070 177.181 176.094 0.028 0.000 1.061 180 V CA -0.262 62.074 62.300 0.059 0.000 0.931 180 V CB 1.206 33.054 31.823 0.042 0.000 1.010 180 V HN 0.284 nan 8.190 nan 0.000 0.433 181 T N -0.347 114.217 114.554 0.016 0.000 3.023 181 T HA 0.121 4.470 4.350 -0.001 0.000 0.266 181 T C 0.785 175.483 174.700 -0.004 0.000 1.093 181 T CA 0.859 62.961 62.100 0.004 0.000 1.129 181 T CB -0.349 68.521 68.868 0.004 0.000 0.899 181 T HN 1.316 nan 8.240 nan 0.000 0.491 182 S N 0.941 116.637 115.700 -0.006 0.000 2.542 182 S HA 0.691 5.160 4.470 -0.001 0.000 0.293 182 S C -3.309 171.278 174.600 -0.021 0.000 1.089 182 S CA -1.832 56.358 58.200 -0.016 0.000 0.961 182 S CB 1.671 64.859 63.200 -0.019 0.000 1.062 182 S HN -0.025 nan 8.310 nan 0.000 0.483 183 P HA 0.197 nan 4.420 nan 0.000 0.266 183 P C -0.980 176.290 177.300 -0.050 0.000 1.193 183 P CA -0.133 62.941 63.100 -0.044 0.000 0.770 183 P CB 0.259 31.924 31.700 -0.059 0.000 0.836 184 L N 2.457 123.646 121.223 -0.056 0.000 2.307 184 L HA 0.495 4.835 4.340 -0.001 0.000 0.282 184 L C 0.656 177.483 176.870 -0.073 0.000 1.051 184 L CA -0.281 54.525 54.840 -0.057 0.000 0.804 184 L CB 1.115 43.138 42.059 -0.061 0.000 1.197 184 L HN 0.421 nan 8.230 nan 0.000 0.431 185 T N -0.028 114.490 114.554 -0.061 0.000 2.876 185 T HA 0.741 5.090 4.350 -0.001 0.000 0.289 185 T C -0.631 174.050 174.700 -0.032 0.000 1.014 185 T CA -0.764 61.298 62.100 -0.065 0.000 0.986 185 T CB 2.103 70.928 68.868 -0.072 0.000 1.021 185 T HN 0.181 nan 8.240 nan 0.000 0.458 186 V N 2.501 122.400 119.914 -0.024 0.000 2.525 186 V HA 0.444 4.564 4.120 -0.001 0.000 0.299 186 V C -0.450 175.705 176.094 0.101 0.000 1.034 186 V CA -0.852 61.468 62.300 0.033 0.000 0.863 186 V CB 1.712 33.554 31.823 0.031 0.000 0.999 186 V HN 1.002 nan 8.190 nan 0.000 0.423 187 E N 4.009 124.294 120.200 0.142 0.000 2.214 187 E HA 0.348 4.697 4.350 -0.001 0.000 0.274 187 E C -1.187 175.606 176.600 0.321 0.000 0.977 187 E CA -0.634 55.899 56.400 0.222 0.000 0.827 187 E CB 2.488 32.265 29.700 0.129 0.000 1.130 187 E HN 0.721 nan 8.360 nan 0.000 0.394 188 W N 3.852 125.303 121.300 0.251 0.000 2.361 188 W HA 0.275 4.934 4.660 -0.001 0.000 0.314 188 W C -1.122 175.527 176.519 0.217 0.000 1.041 188 W CA -0.827 56.662 57.345 0.240 0.000 1.241 188 W CB 1.060 30.696 29.460 0.293 0.000 1.279 188 W HN 0.390 nan 8.180 nan 0.000 0.436 189 R N 4.594 124.782 120.500 -0.519 0.000 2.196 189 R HA 0.462 4.802 4.340 -0.001 0.000 0.340 189 R C 0.346 176.323 176.300 -0.540 0.000 1.043 189 R CA -0.149 55.735 56.100 -0.361 0.000 0.883 189 R CB 0.850 30.993 30.300 -0.263 0.000 1.078 189 R HN 0.505 nan 8.270 nan 0.000 0.462 190 A N 0.000 122.753 122.820 -0.111 0.000 2.254 190 A HA 0.000 4.320 4.320 -0.001 0.000 0.244 190 A CA 0.000 52.105 52.037 0.114 0.000 0.836 190 A CB 0.000 19.262 19.000 0.437 0.000 0.831 190 A HN 0.000 nan 8.150 nan 0.000 0.486