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 2cip_1_A DATA FIRST_RESID 7 DATA SEQUENCE SGLKIGAWVG TQPSESAIKS FQELQGRKLD IVHQFINWST DFSWVRPYAD DATA SEQUENCE AVYNNGSILM ITWEPWEYNT VDIKNGKADA YITRMAQDMK AYGKEIWLRP DATA SEQUENCE LHEANGDWYP WAIGYSSRVN TNETYIAAFR HIVDIFRANG ATNVKWVFNV DATA SEQUENCE NCDNVGNGTS YLGHYPGDNY VDYTSIDGYN WGTTQXXXSQ WQSFDQVFSR DATA SEQUENCE AYQALASINK PIIIAQFASA EIGGNKARWI TEAYNSIRTS YNKVIAAVWF DATA SEQUENCE HENKETDWRI NSSPEALAAY REAIGA 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 S HA 0.000 nan 4.470 nan 0.000 0.327 7 S C 0.000 174.632 174.600 0.053 0.000 1.055 7 S CA 0.000 58.233 58.200 0.055 0.000 1.107 7 S CB 0.000 63.230 63.200 0.049 0.000 0.593 8 G N 1.491 110.318 108.800 0.045 0.000 2.636 8 G HA2 0.438 4.397 3.960 -0.001 0.000 0.246 8 G HA3 0.438 4.397 3.960 -0.001 0.000 0.246 8 G C -0.095 174.839 174.900 0.057 0.000 1.216 8 G CA -0.432 44.693 45.100 0.041 0.000 0.854 8 G HN 0.504 nan 8.290 nan 0.000 0.572 9 L N 0.357 121.614 121.223 0.055 0.000 2.584 9 L HA 0.142 4.481 4.340 -0.001 0.000 0.272 9 L C 0.788 177.710 176.870 0.087 0.000 1.195 9 L CA 0.375 55.258 54.840 0.072 0.000 0.920 9 L CB -0.090 42.012 42.059 0.073 0.000 1.173 9 L HN 0.425 nan 8.230 nan 0.000 0.489 10 K N 6.200 126.663 120.400 0.105 0.000 2.218 10 K HA 0.376 4.695 4.320 -0.001 0.000 0.276 10 K C -0.699 175.987 176.600 0.142 0.000 1.022 10 K CA -0.628 55.723 56.287 0.106 0.000 0.946 10 K CB 1.053 33.620 32.500 0.110 0.000 1.000 10 K HN 0.456 nan 8.250 nan 0.000 0.468 11 I N 2.415 123.068 120.570 0.139 0.000 2.339 11 I HA 0.323 4.492 4.170 -0.001 0.000 0.290 11 I C 0.634 176.876 176.117 0.208 0.000 0.994 11 I CA -0.133 61.294 61.300 0.212 0.000 1.191 11 I CB 0.814 38.913 38.000 0.166 0.000 1.343 11 I HN 0.750 nan 8.210 nan 0.000 0.458 12 G N 4.032 113.000 108.800 0.280 0.000 2.730 12 G HA2 0.892 4.852 3.960 -0.001 0.000 0.289 12 G HA3 0.892 4.852 3.960 -0.001 0.000 0.289 12 G C -1.681 173.388 174.900 0.281 0.000 1.341 12 G CA -0.667 44.566 45.100 0.221 0.000 0.932 12 G HN 0.785 nan 8.290 nan 0.000 0.481 13 A N -0.541 122.371 122.820 0.154 0.000 2.589 13 A HA 0.600 4.919 4.320 -0.001 0.000 0.296 13 A C -1.490 176.192 177.584 0.164 0.000 1.062 13 A CA -0.598 51.499 52.037 0.099 0.000 0.686 13 A CB 1.089 19.785 19.000 -0.507 0.000 1.282 13 A HN 1.173 nan 8.150 nan 0.000 0.404 14 W N 4.041 125.417 121.300 0.126 0.000 2.345 14 W HA 0.429 5.088 4.660 -0.002 0.000 0.308 14 W C 0.080 176.527 176.519 -0.120 0.000 1.273 14 W CA 0.152 57.515 57.345 0.029 0.000 1.243 14 W CB 1.564 31.088 29.460 0.107 0.000 1.260 14 W HN 0.880 nan 8.180 nan 0.000 0.509 15 V N 4.204 123.659 119.914 -0.765 0.000 3.514 15 V HA 0.339 4.458 4.120 -0.001 0.000 0.301 15 V C 1.055 176.751 176.094 -0.662 0.000 1.346 15 V CA 0.971 62.869 62.300 -0.669 0.000 1.156 15 V CB -0.271 31.248 31.823 -0.507 0.000 1.029 15 V HN 1.157 nan 8.190 nan 0.000 0.428 16 G N -0.660 107.253 108.800 -1.477 0.000 2.195 16 G HA2 -0.217 3.742 3.960 -0.001 0.000 0.246 16 G HA3 -0.217 3.742 3.960 -0.001 0.000 0.246 16 G C 0.260 174.763 174.900 -0.661 0.000 0.984 16 G CA 0.484 45.051 45.100 -0.888 0.000 0.633 16 G HN 1.199 nan 8.290 nan 0.000 0.525 17 T N -0.579 113.405 114.554 -0.949 0.000 2.792 17 T HA 0.523 4.872 4.350 -0.001 0.000 0.303 17 T C -1.008 173.390 174.700 -0.504 0.000 1.310 17 T CA -0.273 61.568 62.100 -0.431 0.000 1.007 17 T CB 1.477 70.240 68.868 -0.175 0.000 1.335 17 T HN 0.164 nan 8.240 nan 0.000 0.504 18 Q N 2.482 122.209 119.800 -0.122 0.000 2.361 18 Q HA 0.222 4.561 4.340 -0.001 0.000 0.276 18 Q C -2.105 173.782 176.000 -0.189 0.000 1.022 18 Q CA -1.480 54.202 55.803 -0.202 0.000 0.898 18 Q CB 0.660 29.138 28.738 -0.434 0.000 1.246 18 Q HN 0.413 nan 8.270 nan 0.000 0.410 19 P HA 0.013 nan 4.420 nan 0.000 0.238 19 P C -0.250 177.188 177.300 0.229 0.000 1.794 19 P CA -0.093 63.017 63.100 0.017 0.000 1.088 19 P CB -0.171 31.539 31.700 0.017 0.000 1.923 20 S N 0.669 116.511 115.700 0.238 0.000 2.587 20 S HA -0.026 4.443 4.470 -0.001 0.000 0.260 20 S C 1.470 176.102 174.600 0.054 0.000 1.353 20 S CA -0.284 57.999 58.200 0.139 0.000 0.995 20 S CB 0.963 64.212 63.200 0.082 0.000 0.912 20 S HN 0.425 nan 8.310 nan 0.000 0.568 21 E N 0.979 121.185 120.200 0.009 0.000 2.070 21 E HA -0.250 4.099 4.350 -0.001 0.000 0.197 21 E C 2.066 178.671 176.600 0.009 0.000 1.004 21 E CA 1.877 58.280 56.400 0.004 0.000 0.805 21 E CB -0.457 29.235 29.700 -0.014 0.000 0.744 21 E HN 0.867 nan 8.360 nan 0.000 0.451 22 S N 0.381 116.085 115.700 0.005 0.000 2.368 22 S HA -0.084 4.385 4.470 -0.001 0.000 0.225 22 S C 2.232 176.841 174.600 0.015 0.000 1.030 22 S CA 1.041 59.245 58.200 0.006 0.000 0.999 22 S CB -0.359 62.843 63.200 0.003 0.000 0.844 22 S HN 0.414 nan 8.310 nan 0.000 0.459 23 A N 1.822 124.652 122.820 0.016 0.000 1.930 23 A HA 0.150 4.470 4.320 -0.001 0.000 0.217 23 A C 2.219 179.819 177.584 0.027 0.000 1.175 23 A CA 1.274 53.317 52.037 0.009 0.000 0.627 23 A CB -0.786 18.198 19.000 -0.026 0.000 0.815 23 A HN 0.573 nan 8.150 nan 0.000 0.443 24 I N -0.503 120.082 120.570 0.026 0.000 2.142 24 I HA -0.274 3.895 4.170 -0.001 0.000 0.240 24 I C 2.493 178.650 176.117 0.066 0.000 1.078 24 I CA 1.635 62.962 61.300 0.044 0.000 1.343 24 I CB -0.270 37.749 38.000 0.031 0.000 1.046 24 I HN 0.261 nan 8.210 nan 0.000 0.405 25 K N 0.395 120.816 120.400 0.036 0.000 2.097 25 K HA -0.113 4.206 4.320 -0.001 0.000 0.206 25 K C 2.292 178.903 176.600 0.017 0.000 1.049 25 K CA 1.623 57.922 56.287 0.021 0.000 0.933 25 K CB -0.147 32.356 32.500 0.005 0.000 0.717 25 K HN 0.195 nan 8.250 nan 0.000 0.442 26 S N 0.779 116.494 115.700 0.025 0.000 2.382 26 S HA -0.138 4.331 4.470 -0.001 0.000 0.228 26 S C 1.605 176.203 174.600 -0.003 0.000 1.027 26 S CA 1.052 59.257 58.200 0.009 0.000 0.991 26 S CB -0.283 62.929 63.200 0.021 0.000 0.823 26 S HN 0.269 nan 8.310 nan 0.000 0.469 27 F N 2.233 122.126 119.950 -0.096 0.000 2.186 27 F HA -0.072 4.454 4.527 -0.001 0.000 0.299 27 F C 2.409 178.141 175.800 -0.114 0.000 1.090 27 F CA 1.198 59.107 58.000 -0.151 0.000 1.307 27 F CB -0.292 38.600 39.000 -0.180 0.000 1.019 27 F HN 0.169 nan 8.300 nan 0.000 0.489 28 Q N -0.150 119.661 119.800 0.019 0.000 2.124 28 Q HA -0.186 4.153 4.340 -0.001 0.000 0.202 28 Q C 2.109 178.037 176.000 -0.120 0.000 0.977 28 Q CA 1.477 57.258 55.803 -0.037 0.000 0.850 28 Q CB -0.227 28.520 28.738 0.016 0.000 0.901 28 Q HN 0.407 nan 8.270 nan 0.000 0.429 29 E N 0.709 120.844 120.200 -0.108 0.000 2.051 29 E HA -0.186 4.163 4.350 -0.001 0.000 0.192 29 E C 2.069 178.565 176.600 -0.173 0.000 0.991 29 E CA 0.732 57.065 56.400 -0.112 0.000 0.799 29 E CB -0.226 29.427 29.700 -0.079 0.000 0.748 29 E HN 0.209 nan 8.360 nan 0.000 0.449 30 L N 1.687 122.754 121.223 -0.261 0.000 2.012 30 L HA -0.227 4.112 4.340 -0.001 0.000 0.210 30 L C 2.432 179.071 176.870 -0.385 0.000 1.073 30 L CA 2.191 56.828 54.840 -0.340 0.000 0.748 30 L CB -0.578 41.202 42.059 -0.465 0.000 0.891 30 L HN 0.140 nan 8.230 nan 0.000 0.431 31 Q N -1.119 118.370 119.800 -0.519 0.000 2.451 31 Q HA 0.185 4.524 4.340 -0.001 0.000 0.206 31 Q C 1.248 177.140 176.000 -0.180 0.000 0.947 31 Q CA 0.656 56.254 55.803 -0.342 0.000 0.937 31 Q CB -0.136 28.392 28.738 -0.350 0.000 1.025 31 Q HN 0.453 nan 8.270 nan 0.000 0.511 32 G N 1.090 109.791 108.800 -0.164 0.000 2.198 32 G HA2 -0.318 3.641 3.960 -0.001 0.000 0.257 32 G HA3 -0.318 3.641 3.960 -0.001 0.000 0.257 32 G C -0.272 174.578 174.900 -0.084 0.000 1.042 32 G CA 0.419 45.455 45.100 -0.108 0.000 0.791 32 G HN 0.458 nan 8.290 nan 0.000 0.502 33 R N -1.054 119.402 120.500 -0.073 0.000 2.664 33 R HA 0.430 4.769 4.340 -0.001 0.000 0.260 33 R C -0.128 176.166 176.300 -0.011 0.000 1.062 33 R CA -0.819 55.256 56.100 -0.042 0.000 0.902 33 R CB 0.838 31.110 30.300 -0.045 0.000 1.258 33 R HN 0.176 nan 8.270 nan 0.000 0.465 34 K N 2.628 123.026 120.400 -0.004 0.000 2.527 34 K HA 0.016 4.335 4.320 -0.001 0.000 0.278 34 K C -0.814 175.815 176.600 0.049 0.000 0.981 34 K CA 0.415 56.710 56.287 0.012 0.000 1.009 34 K CB 0.323 32.820 32.500 -0.005 0.000 0.895 34 K HN 0.456 nan 8.250 nan 0.000 0.493 35 L N 5.047 126.312 121.223 0.070 0.000 2.281 35 L HA 0.099 4.438 4.340 -0.001 0.000 0.285 35 L C 0.628 177.515 176.870 0.030 0.000 1.074 35 L CA -0.336 54.558 54.840 0.090 0.000 0.817 35 L CB 1.090 43.212 42.059 0.104 0.000 1.168 35 L HN 0.848 nan 8.230 nan 0.000 0.434 36 D N 3.609 124.026 120.400 0.027 0.000 2.194 36 D HA 0.088 4.727 4.640 -0.001 0.000 0.204 36 D C 0.409 176.655 176.300 -0.089 0.000 0.964 36 D CA 1.389 55.374 54.000 -0.025 0.000 0.846 36 D CB 0.565 41.364 40.800 -0.002 0.000 0.962 36 D HN 0.308 nan 8.370 nan 0.000 0.490 37 I N 0.582 121.116 120.570 -0.060 0.000 2.533 37 I HA 0.187 4.356 4.170 -0.001 0.000 0.290 37 I C -0.870 175.229 176.117 -0.029 0.000 1.056 37 I CA -0.794 60.429 61.300 -0.128 0.000 1.057 37 I CB 3.144 41.053 38.000 -0.152 0.000 1.240 37 I HN -0.400 nan 8.210 nan 0.000 0.423 38 V N 4.878 124.772 119.914 -0.033 0.000 2.495 38 V HA 0.348 4.467 4.120 -0.001 0.000 0.298 38 V C -0.444 175.720 176.094 0.117 0.000 1.031 38 V CA -0.576 61.747 62.300 0.038 0.000 0.871 38 V CB 1.584 33.421 31.823 0.024 0.000 0.988 38 V HN 0.678 nan 8.190 nan 0.000 0.432 39 H N 4.977 124.089 119.070 0.071 0.000 2.459 39 H HA 0.633 5.188 4.556 -0.002 0.000 0.332 39 H C -0.464 174.994 175.328 0.216 0.000 1.094 39 H CA -0.619 55.483 56.048 0.090 0.000 1.224 39 H CB 1.513 31.356 29.762 0.135 0.000 1.449 39 H HN 0.817 nan 8.280 nan 0.000 0.484 40 Q N 4.202 124.077 119.800 0.124 0.000 2.423 40 Q HA 0.351 4.690 4.340 -0.001 0.000 0.278 40 Q C -1.888 173.949 176.000 -0.272 0.000 1.097 40 Q CA -0.962 54.897 55.803 0.094 0.000 0.809 40 Q CB 2.166 31.007 28.738 0.172 0.000 1.391 40 Q HN 0.399 nan 8.270 nan 0.000 0.428 41 F N 2.111 121.976 119.950 -0.142 0.000 2.436 41 F HA 0.610 5.136 4.527 -0.002 0.000 0.340 41 F C 0.096 175.943 175.800 0.079 0.000 1.113 41 F CA -0.846 57.093 58.000 -0.101 0.000 1.022 41 F CB 1.562 40.398 39.000 -0.274 0.000 1.128 41 F HN 0.590 nan 8.300 nan 0.000 0.466 42 I N 0.175 120.946 120.570 0.335 0.000 3.042 42 I HA 0.684 4.853 4.170 -0.001 0.000 0.310 42 I C -1.161 175.233 176.117 0.462 0.000 1.117 42 I CA -1.118 60.366 61.300 0.306 0.000 1.003 42 I CB 2.305 40.456 38.000 0.251 0.000 1.228 42 I HN 0.540 nan 8.210 nan 0.000 0.443 43 N N 0.929 119.874 118.700 0.408 0.000 2.643 43 N HA 0.338 5.077 4.740 -0.001 0.000 0.305 43 N C -0.855 175.030 175.510 0.625 0.000 1.283 43 N CA -0.560 52.807 53.050 0.529 0.000 0.946 43 N CB 0.174 38.922 38.487 0.436 0.000 1.149 43 N HN 0.844 nan 8.380 nan 0.000 0.600 44 W N -0.528 120.858 121.300 0.144 0.000 3.305 44 W HA 0.331 4.990 4.660 -0.002 0.000 0.392 44 W C 0.457 176.745 176.519 -0.386 0.000 1.121 44 W CA -0.448 56.886 57.345 -0.019 0.000 1.909 44 W CB -0.606 28.796 29.460 -0.096 0.000 1.065 44 W HN 0.693 nan 8.180 nan 0.000 0.714 45 S N -2.075 113.646 115.700 0.036 0.000 2.855 45 S HA 0.264 4.733 4.470 -0.001 0.000 0.249 45 S C 0.188 174.836 174.600 0.080 0.000 1.033 45 S CA -0.385 57.787 58.200 -0.047 0.000 1.038 45 S CB 0.087 63.273 63.200 -0.024 0.000 0.960 45 S HN -0.151 nan 8.310 nan 0.000 0.548 46 T N 2.521 117.209 114.554 0.224 0.000 2.786 46 T HA 0.421 4.770 4.350 -0.001 0.000 0.283 46 T C -0.822 174.105 174.700 0.377 0.000 0.992 46 T CA -0.365 61.840 62.100 0.176 0.000 0.954 46 T CB 1.488 70.376 68.868 0.032 0.000 0.934 46 T HN 0.351 nan 8.240 nan 0.000 0.440 47 D N 0.869 121.453 120.400 0.306 0.000 2.339 47 D HA 0.192 4.831 4.640 -0.001 0.000 0.245 47 D C 0.787 177.232 176.300 0.241 0.000 1.115 47 D CA -0.419 53.745 54.000 0.274 0.000 0.917 47 D CB 0.498 41.436 40.800 0.231 0.000 1.192 47 D HN 0.389 nan 8.370 nan 0.000 0.428 48 F N 1.823 121.790 119.950 0.030 0.000 2.250 48 F HA -0.184 4.342 4.527 -0.002 0.000 0.301 48 F C 2.367 178.190 175.800 0.040 0.000 1.077 48 F CA 1.727 59.718 58.000 -0.016 0.000 1.348 48 F CB -0.303 38.625 39.000 -0.120 0.000 1.040 48 F HN 0.445 nan 8.300 nan 0.000 0.509 49 S N -1.312 114.435 115.700 0.079 0.000 2.419 49 S HA -0.293 4.176 4.470 -0.001 0.000 0.233 49 S C 1.868 176.449 174.600 -0.031 0.000 1.016 49 S CA 0.955 59.156 58.200 0.001 0.000 0.974 49 S CB -1.501 61.746 63.200 0.079 0.000 0.786 49 S HN 0.690 nan 8.310 nan 0.000 0.492 50 W N 1.920 123.163 121.300 -0.096 0.000 2.476 50 W HA 0.094 4.753 4.660 -0.002 0.000 0.281 50 W C 1.880 178.366 176.519 -0.056 0.000 1.230 50 W CA 0.756 58.081 57.345 -0.033 0.000 1.287 50 W CB -0.092 29.402 29.460 0.057 0.000 1.108 50 W HN 0.103 nan 8.180 nan 0.000 0.567 51 V N 1.169 121.102 119.914 0.031 0.000 2.453 51 V HA -0.263 3.856 4.120 -0.001 0.000 0.247 51 V C 2.465 178.259 176.094 -0.501 0.000 1.048 51 V CA 2.128 64.322 62.300 -0.176 0.000 1.049 51 V CB -1.053 30.538 31.823 -0.387 0.000 0.672 51 V HN 0.190 nan 8.190 nan 0.000 0.457 52 R N 0.784 120.805 120.500 -0.798 0.000 2.133 52 R HA -0.220 4.119 4.340 -0.001 0.000 0.245 52 R C -0.192 175.884 176.300 -0.372 0.000 1.137 52 R CA 2.625 58.336 56.100 -0.649 0.000 0.947 52 R CB -1.442 28.616 30.300 -0.403 0.000 0.865 52 R HN 0.460 nan 8.270 nan 0.000 0.437 53 P HA -0.123 nan 4.420 nan 0.000 0.218 53 P C 0.540 177.580 177.300 -0.434 0.000 1.149 53 P CA 1.389 64.227 63.100 -0.438 0.000 0.817 53 P CB -0.134 31.203 31.700 -0.605 0.000 0.785 54 Y N 0.324 120.462 120.300 -0.270 0.000 2.220 54 Y HA 0.035 4.584 4.550 -0.002 0.000 0.291 54 Y C 2.761 178.594 175.900 -0.111 0.000 1.129 54 Y CA 1.006 58.995 58.100 -0.184 0.000 1.161 54 Y CB -1.647 36.693 38.460 -0.200 0.000 0.997 54 Y HN -0.097 nan 8.280 nan 0.000 0.522 55 A N 0.295 123.104 122.820 -0.019 0.000 1.908 55 A HA -0.216 4.104 4.320 -0.001 0.000 0.218 55 A C 1.890 179.565 177.584 0.152 0.000 1.181 55 A CA 2.159 54.204 52.037 0.015 0.000 0.627 55 A CB -0.781 18.070 19.000 -0.249 0.000 0.818 55 A HN 0.360 nan 8.150 nan 0.000 0.445 56 D N 0.003 120.459 120.400 0.092 0.000 2.117 56 D HA -0.069 4.571 4.640 -0.001 0.000 0.197 56 D C 2.261 178.634 176.300 0.121 0.000 0.987 56 D CA 1.575 55.661 54.000 0.143 0.000 0.829 56 D CB -0.482 40.352 40.800 0.056 0.000 0.961 56 D HN 0.426 nan 8.370 nan 0.000 0.460 57 A N 0.552 123.402 122.820 0.050 0.000 1.902 57 A HA -0.147 4.172 4.320 -0.001 0.000 0.217 57 A C 2.544 180.171 177.584 0.070 0.000 1.181 57 A CA 1.329 53.391 52.037 0.042 0.000 0.623 57 A CB -0.742 18.268 19.000 0.017 0.000 0.818 57 A HN 0.154 nan 8.150 nan 0.000 0.443 58 V N -1.682 118.291 119.914 0.098 0.000 2.295 58 V HA -0.266 3.853 4.120 -0.001 0.000 0.246 58 V C 2.353 178.501 176.094 0.090 0.000 1.049 58 V CA 2.100 64.450 62.300 0.084 0.000 1.024 58 V CB -0.960 30.917 31.823 0.089 0.000 0.648 58 V HN 0.715 nan 8.190 nan 0.000 0.447 59 Y N 1.571 121.903 120.300 0.053 0.000 2.242 59 Y HA -0.165 4.384 4.550 -0.001 0.000 0.291 59 Y C 2.476 178.384 175.900 0.013 0.000 1.137 59 Y CA 1.688 59.811 58.100 0.039 0.000 1.181 59 Y CB -0.191 38.314 38.460 0.076 0.000 0.989 59 Y HN 0.289 nan 8.280 nan 0.000 0.527 60 N N 0.617 119.399 118.700 0.136 0.000 2.205 60 N HA -0.206 4.533 4.740 -0.001 0.000 0.186 60 N C 1.333 176.810 175.510 -0.054 0.000 1.015 60 N CA 1.526 54.601 53.050 0.041 0.000 0.862 60 N CB -0.659 37.868 38.487 0.067 0.000 0.986 60 N HN 0.438 nan 8.380 nan 0.000 0.429 61 N N 0.024 118.693 118.700 -0.052 0.000 2.515 61 N HA -0.003 4.736 4.740 -0.001 0.000 0.185 61 N C 0.572 176.016 175.510 -0.111 0.000 1.109 61 N CA 0.825 53.839 53.050 -0.061 0.000 0.903 61 N CB -0.039 38.432 38.487 -0.027 0.000 0.969 61 N HN 0.248 nan 8.380 nan 0.000 0.450 62 G N -0.968 107.707 108.800 -0.208 0.000 2.149 62 G HA2 -0.227 3.732 3.960 -0.001 0.000 0.235 62 G HA3 -0.227 3.732 3.960 -0.001 0.000 0.235 62 G C -0.304 174.482 174.900 -0.191 0.000 1.018 62 G CA 0.409 45.356 45.100 -0.255 0.000 0.728 62 G HN 0.360 nan 8.290 nan 0.000 0.508 63 S N -0.530 115.074 115.700 -0.160 0.000 2.704 63 S HA 0.813 5.282 4.470 -0.001 0.000 0.305 63 S C 0.299 174.817 174.600 -0.138 0.000 1.107 63 S CA -0.864 57.261 58.200 -0.125 0.000 0.993 63 S CB 1.688 64.843 63.200 -0.075 0.000 1.110 63 S HN 0.266 nan 8.310 nan 0.000 0.534 64 I N 2.113 122.552 120.570 -0.219 0.000 2.385 64 I HA 0.323 4.492 4.170 -0.001 0.000 0.294 64 I C -0.458 175.485 176.117 -0.290 0.000 0.988 64 I CA -0.616 60.490 61.300 -0.323 0.000 1.265 64 I CB 1.296 38.872 38.000 -0.707 0.000 1.388 64 I HN 0.450 nan 8.210 nan 0.000 0.480 65 L N 7.519 128.636 121.223 -0.176 0.000 2.290 65 L HA 0.406 4.745 4.340 -0.001 0.000 0.284 65 L C -0.278 176.521 176.870 -0.118 0.000 1.078 65 L CA 0.155 54.948 54.840 -0.079 0.000 0.815 65 L CB 0.845 42.924 42.059 0.033 0.000 1.162 65 L HN 0.614 nan 8.230 nan 0.000 0.435 66 M N 6.274 125.843 119.600 -0.051 0.000 2.167 66 M HA 0.527 5.006 4.480 -0.001 0.000 0.333 66 M C -1.445 174.924 176.300 0.114 0.000 1.030 66 M CA -0.273 55.050 55.300 0.037 0.000 0.963 66 M CB 0.887 33.479 32.600 -0.014 0.000 1.589 66 M HN 0.550 nan 8.290 nan 0.000 0.431 67 I N 4.171 124.790 120.570 0.082 0.000 2.362 67 I HA 0.292 4.461 4.170 -0.001 0.000 0.289 67 I C -0.298 175.861 176.117 0.070 0.000 0.994 67 I CA -0.580 60.757 61.300 0.062 0.000 1.158 67 I CB 2.105 40.104 38.000 -0.002 0.000 1.315 67 I HN 0.600 nan 8.210 nan 0.000 0.451 68 T N 5.651 120.201 114.554 -0.006 0.000 2.743 68 T HA 0.145 4.495 4.350 -0.001 0.000 0.293 68 T C -0.925 173.895 174.700 0.201 0.000 0.945 68 T CA -0.070 62.025 62.100 -0.009 0.000 1.030 68 T CB 0.356 69.018 68.868 -0.343 0.000 0.912 68 T HN 0.372 nan 8.240 nan 0.000 0.483 69 W N 4.472 125.811 121.300 0.065 0.000 2.338 69 W HA 0.388 5.047 4.660 -0.002 0.000 0.315 69 W C -0.652 175.981 176.519 0.190 0.000 1.005 69 W CA -1.598 55.861 57.345 0.190 0.000 1.380 69 W CB 0.251 29.826 29.460 0.193 0.000 1.235 69 W HN 0.608 nan 8.180 nan 0.000 0.409 70 E N 7.063 127.398 120.200 0.225 0.000 2.055 70 E HA 0.179 4.528 4.350 -0.001 0.000 0.274 70 E C -2.016 174.194 176.600 -0.649 0.000 0.949 70 E CA -1.823 54.307 56.400 -0.450 0.000 0.775 70 E CB 1.494 31.173 29.700 -0.036 0.000 1.097 70 E HN 0.132 nan 8.360 nan 0.000 0.404 71 P HA 0.003 nan 4.420 nan 0.000 0.225 71 P C -0.202 176.842 177.300 -0.426 0.000 1.813 71 P CA -0.246 62.096 63.100 -1.264 0.000 1.013 71 P CB -0.386 30.087 31.700 -2.045 0.000 1.961 72 W N 1.184 122.487 121.300 0.005 0.000 2.364 72 W HA -0.136 4.523 4.660 -0.002 0.000 0.281 72 W C 1.582 178.074 176.519 -0.045 0.000 1.219 72 W CA 0.937 58.350 57.345 0.114 0.000 1.220 72 W CB -0.748 28.784 29.460 0.119 0.000 1.127 72 W HN 0.225 nan 8.180 nan 0.000 0.556 73 E N -1.962 118.279 120.200 0.067 0.000 2.478 73 E HA 0.023 4.372 4.350 -0.001 0.000 0.194 73 E C -0.818 175.455 176.600 -0.544 0.000 1.045 73 E CA 0.514 56.774 56.400 -0.233 0.000 0.868 73 E CB -0.060 29.447 29.700 -0.322 0.000 0.885 73 E HN 0.189 nan 8.360 nan 0.000 0.505 74 Y N 0.255 120.457 120.300 -0.164 0.000 2.399 74 Y HA 0.229 4.778 4.550 -0.002 0.000 0.327 74 Y C -0.165 175.578 175.900 -0.262 0.000 1.111 74 Y CA -1.813 56.166 58.100 -0.201 0.000 1.047 74 Y CB 0.950 39.261 38.460 -0.247 0.000 1.259 74 Y HN -0.104 nan 8.280 nan 0.000 0.434 75 N N -1.286 117.406 118.700 -0.013 0.000 2.405 75 N HA 0.189 4.928 4.740 -0.001 0.000 0.269 75 N C 0.993 176.461 175.510 -0.070 0.000 1.249 75 N CA 0.019 53.043 53.050 -0.042 0.000 0.974 75 N CB 0.289 38.768 38.487 -0.013 0.000 1.204 75 N HN 0.622 nan 8.380 nan 0.000 0.565 76 T N -3.433 111.094 114.554 -0.045 0.000 2.915 76 T HA -0.087 4.262 4.350 -0.001 0.000 0.269 76 T C 1.631 176.296 174.700 -0.058 0.000 1.071 76 T CA 1.026 63.081 62.100 -0.074 0.000 1.132 76 T CB -0.706 68.157 68.868 -0.009 0.000 0.878 76 T HN 0.232 nan 8.240 nan 0.000 0.479 77 V N 2.380 122.280 119.914 -0.023 0.000 2.307 77 V HA -0.118 4.001 4.120 -0.001 0.000 0.245 77 V C 2.581 178.662 176.094 -0.021 0.000 1.045 77 V CA 1.985 64.274 62.300 -0.019 0.000 1.024 77 V CB -0.585 31.238 31.823 -0.000 0.000 0.651 77 V HN 0.443 nan 8.190 nan 0.000 0.449 78 D N -0.115 120.287 120.400 0.004 0.000 2.224 78 D HA -0.046 4.594 4.640 -0.001 0.000 0.205 78 D C 2.066 178.367 176.300 0.001 0.000 0.965 78 D CA 1.041 55.062 54.000 0.035 0.000 0.852 78 D CB -0.045 40.823 40.800 0.113 0.000 0.947 78 D HN 0.401 nan 8.370 nan 0.000 0.494 79 I N 1.374 121.911 120.570 -0.055 0.000 2.202 79 I HA -0.258 3.911 4.170 -0.001 0.000 0.242 79 I C 2.437 178.514 176.117 -0.067 0.000 1.091 79 I CA 1.163 62.413 61.300 -0.085 0.000 1.368 79 I CB -0.204 37.675 38.000 -0.201 0.000 1.058 79 I HN 0.027 nan 8.210 nan 0.000 0.410 80 K N 0.386 120.720 120.400 -0.109 0.000 2.283 80 K HA -0.094 4.226 4.320 -0.001 0.000 0.202 80 K C 1.343 177.788 176.600 -0.258 0.000 1.048 80 K CA 1.375 57.556 56.287 -0.178 0.000 0.948 80 K CB -0.270 32.153 32.500 -0.129 0.000 0.742 80 K HN 0.201 nan 8.250 nan 0.000 0.458 81 N N 0.512 119.122 118.700 -0.151 0.000 2.461 81 N HA 0.034 4.773 4.740 -0.001 0.000 0.188 81 N C 0.736 176.174 175.510 -0.119 0.000 1.134 81 N CA 1.034 54.006 53.050 -0.130 0.000 0.878 81 N CB 0.900 39.352 38.487 -0.057 0.000 0.972 81 N HN 0.596 nan 8.380 nan 0.000 0.456 82 G N 0.511 109.242 108.800 -0.115 0.000 2.159 82 G HA2 -0.243 3.716 3.960 -0.001 0.000 0.227 82 G HA3 -0.243 3.716 3.960 -0.001 0.000 0.227 82 G C 1.055 175.989 174.900 0.056 0.000 0.986 82 G CA 0.062 45.167 45.100 0.009 0.000 0.651 82 G HN 0.204 nan 8.290 nan 0.000 0.523 83 K N 0.265 120.690 120.400 0.041 0.000 2.432 83 K HA 0.354 4.673 4.320 -0.001 0.000 0.196 83 K C 2.106 178.750 176.600 0.075 0.000 1.038 83 K CA 1.092 57.429 56.287 0.084 0.000 0.986 83 K CB 0.046 32.621 32.500 0.125 0.000 0.782 83 K HN 0.815 nan 8.250 nan 0.000 0.485 84 A N 0.824 123.600 122.820 -0.073 0.000 2.465 84 A HA 0.065 4.384 4.320 -0.001 0.000 0.255 84 A C 0.887 178.470 177.584 -0.001 0.000 1.274 84 A CA -0.048 51.823 52.037 -0.277 0.000 0.920 84 A CB 0.124 18.662 19.000 -0.771 0.000 1.033 84 A HN -0.024 nan 8.150 nan 0.000 0.516 85 D N 0.812 121.251 120.400 0.065 0.000 2.178 85 D HA -0.057 4.582 4.640 -0.001 0.000 0.202 85 D C 2.134 178.463 176.300 0.048 0.000 0.974 85 D CA 1.380 55.425 54.000 0.075 0.000 0.841 85 D CB -0.090 40.781 40.800 0.118 0.000 0.953 85 D HN 0.445 nan 8.370 nan 0.000 0.478 86 A N -0.070 122.797 122.820 0.078 0.000 1.902 86 A HA -0.214 4.105 4.320 -0.001 0.000 0.217 86 A C 2.178 179.809 177.584 0.078 0.000 1.181 86 A CA 1.261 53.342 52.037 0.072 0.000 0.623 86 A CB -1.033 18.025 19.000 0.097 0.000 0.818 86 A HN 0.406 nan 8.150 nan 0.000 0.443 87 Y N 0.428 120.737 120.300 0.016 0.000 2.200 87 Y HA -0.155 4.394 4.550 -0.002 0.000 0.290 87 Y C 1.985 177.876 175.900 -0.015 0.000 1.137 87 Y CA 1.845 59.961 58.100 0.026 0.000 1.163 87 Y CB -0.196 38.306 38.460 0.070 0.000 0.988 87 Y HN 0.258 nan 8.280 nan 0.000 0.518 88 I N -0.389 120.083 120.570 -0.163 0.000 2.226 88 I HA -0.325 3.844 4.170 -0.001 0.000 0.245 88 I C 2.224 178.200 176.117 -0.234 0.000 1.100 88 I CA 1.806 63.008 61.300 -0.163 0.000 1.374 88 I CB -0.744 37.253 38.000 -0.005 0.000 1.057 88 I HN 0.227 nan 8.210 nan 0.000 0.413 89 T N 0.232 114.675 114.554 -0.185 0.000 2.746 89 T HA -0.218 4.131 4.350 -0.001 0.000 0.267 89 T C 2.029 176.567 174.700 -0.269 0.000 1.039 89 T CA 1.374 63.343 62.100 -0.219 0.000 1.142 89 T CB -0.294 68.503 68.868 -0.118 0.000 0.866 89 T HN 0.294 nan 8.240 nan 0.000 0.444 90 R N 0.159 120.528 120.500 -0.220 0.000 2.081 90 R HA -0.066 4.273 4.340 -0.001 0.000 0.235 90 R C 2.435 178.556 176.300 -0.299 0.000 1.131 90 R CA 1.494 57.473 56.100 -0.201 0.000 0.960 90 R CB -0.297 29.934 30.300 -0.115 0.000 0.856 90 R HN 0.259 nan 8.270 nan 0.000 0.436 91 M N 0.274 119.624 119.600 -0.417 0.000 2.117 91 M HA -0.048 4.431 4.480 -0.001 0.000 0.262 91 M C 1.999 177.921 176.300 -0.630 0.000 1.065 91 M CA 1.994 57.020 55.300 -0.457 0.000 1.114 91 M CB -0.260 32.049 32.600 -0.486 0.000 1.361 91 M HN 0.222 nan 8.290 nan 0.000 0.408 92 A N -0.548 121.696 122.820 -0.961 0.000 1.877 92 A HA -0.234 4.085 4.320 -0.001 0.000 0.216 92 A C 2.078 179.294 177.584 -0.613 0.000 1.186 92 A CA 1.966 53.231 52.037 -1.288 0.000 0.620 92 A CB -0.841 17.317 19.000 -1.403 0.000 0.822 92 A HN 0.699 nan 8.150 nan 0.000 0.443 93 Q N -0.572 118.967 119.800 -0.436 0.000 2.084 93 Q HA -0.174 4.165 4.340 -0.001 0.000 0.202 93 Q C 1.469 177.306 176.000 -0.271 0.000 0.978 93 Q CA 1.494 57.130 55.803 -0.279 0.000 0.844 93 Q CB -0.172 28.447 28.738 -0.199 0.000 0.898 93 Q HN 0.595 nan 8.270 nan 0.000 0.426 94 D N 0.090 120.299 120.400 -0.318 0.000 2.149 94 D HA -0.090 4.549 4.640 -0.001 0.000 0.201 94 D C 1.805 177.733 176.300 -0.620 0.000 0.972 94 D CA 1.079 54.873 54.000 -0.343 0.000 0.835 94 D CB -0.038 40.625 40.800 -0.228 0.000 0.966 94 D HN 0.260 nan 8.370 nan 0.000 0.476 95 M N 0.307 119.476 119.600 -0.717 0.000 2.175 95 M HA -0.114 4.365 4.480 -0.001 0.000 0.264 95 M C 2.143 178.270 176.300 -0.287 0.000 1.063 95 M CA 0.935 55.839 55.300 -0.660 0.000 1.119 95 M CB -0.021 32.311 32.600 -0.446 0.000 1.377 95 M HN -0.133 nan 8.290 nan 0.000 0.415 96 K N 1.075 121.330 120.400 -0.242 0.000 2.026 96 K HA -0.133 4.186 4.320 -0.001 0.000 0.208 96 K C 1.870 178.397 176.600 -0.122 0.000 1.048 96 K CA 1.784 57.986 56.287 -0.141 0.000 0.929 96 K CB -0.226 32.194 32.500 -0.133 0.000 0.713 96 K HN 0.286 nan 8.250 nan 0.000 0.439 97 A N 0.422 123.161 122.820 -0.136 0.000 1.940 97 A HA -0.210 4.109 4.320 -0.001 0.000 0.219 97 A C 2.135 179.684 177.584 -0.058 0.000 1.176 97 A CA 1.533 53.517 52.037 -0.088 0.000 0.631 97 A CB -0.892 18.065 19.000 -0.072 0.000 0.814 97 A HN 0.545 nan 8.150 nan 0.000 0.446 98 Y N 0.089 120.260 120.300 -0.215 0.000 2.165 98 Y HA 0.035 4.584 4.550 -0.002 0.000 0.286 98 Y C 1.994 177.806 175.900 -0.146 0.000 1.155 98 Y CA 1.810 59.815 58.100 -0.160 0.000 1.164 98 Y CB -0.462 37.844 38.460 -0.258 0.000 0.978 98 Y HN 0.551 nan 8.280 nan 0.000 0.513 99 G N -0.064 108.617 108.800 -0.199 0.000 2.320 99 G HA2 -0.322 3.637 3.960 -0.001 0.000 0.242 99 G HA3 -0.322 3.637 3.960 -0.001 0.000 0.242 99 G C 0.665 175.415 174.900 -0.250 0.000 1.033 99 G CA 0.419 45.385 45.100 -0.224 0.000 0.620 99 G HN 0.449 nan 8.290 nan 0.000 0.517 100 K N 1.022 121.148 120.400 -0.457 0.000 2.126 100 K HA 0.487 4.806 4.320 -0.001 0.000 0.257 100 K C 0.342 176.950 176.600 0.013 0.000 1.007 100 K CA -0.374 55.733 56.287 -0.301 0.000 0.928 100 K CB 1.011 33.157 32.500 -0.590 0.000 1.013 100 K HN 0.335 nan 8.250 nan 0.000 0.473 101 E N 2.231 122.478 120.200 0.079 0.000 2.299 101 E HA 0.074 4.423 4.350 -0.001 0.000 0.272 101 E C -1.014 175.675 176.600 0.148 0.000 1.043 101 E CA 0.007 56.489 56.400 0.136 0.000 0.895 101 E CB 0.297 30.098 29.700 0.168 0.000 1.011 101 E HN 0.302 nan 8.360 nan 0.000 0.432 102 I N 4.721 125.384 120.570 0.154 0.000 2.465 102 I HA 0.271 4.440 4.170 -0.001 0.000 0.291 102 I C -0.871 175.378 176.117 0.220 0.000 1.014 102 I CA -0.996 60.374 61.300 0.116 0.000 1.093 102 I CB 1.167 39.205 38.000 0.062 0.000 1.267 102 I HN 0.525 nan 8.210 nan 0.000 0.431 103 W N 7.126 128.378 121.300 -0.081 0.000 2.316 103 W HA 0.452 5.111 4.660 -0.003 0.000 0.308 103 W C -0.619 175.811 176.519 -0.149 0.000 1.106 103 W CA -0.888 56.389 57.345 -0.112 0.000 1.262 103 W CB 0.657 30.053 29.460 -0.107 0.000 1.233 103 W HN 0.114 nan 8.180 nan 0.000 0.447 104 L N 4.589 125.775 121.223 -0.061 0.000 2.313 104 L HA 0.523 4.862 4.340 -0.001 0.000 0.283 104 L C -0.105 176.810 176.870 0.075 0.000 1.013 104 L CA -0.967 53.792 54.840 -0.135 0.000 0.816 104 L CB 1.270 43.007 42.059 -0.536 0.000 1.236 104 L HN 0.437 nan 8.230 nan 0.000 0.419 105 R N 6.687 127.299 120.500 0.187 0.000 2.477 105 R HA 0.478 4.817 4.340 -0.001 0.000 0.285 105 R C -2.664 173.822 176.300 0.310 0.000 1.415 105 R CA -1.576 54.687 56.100 0.272 0.000 1.446 105 R CB 0.884 31.296 30.300 0.187 0.000 1.110 105 R HN 0.440 nan 8.270 nan 0.000 0.590 106 P HA 0.131 nan 4.420 nan 0.000 0.282 106 P C -0.082 177.275 177.300 0.095 0.000 1.249 106 P CA -0.197 63.037 63.100 0.224 0.000 0.806 106 P CB 1.002 32.796 31.700 0.155 0.000 0.984 107 L N -0.191 120.857 121.223 -0.293 0.000 3.597 107 L HA -0.205 4.135 4.340 -0.001 0.000 0.440 107 L C 1.121 178.211 176.870 0.367 0.000 1.277 107 L CA 0.496 55.053 54.840 -0.472 0.000 0.852 107 L CB -2.459 39.465 42.059 -0.225 0.000 1.708 107 L HN 0.772 nan 8.230 nan 0.000 0.885 108 H N 0.796 120.050 119.070 0.307 0.000 2.597 108 H HA 0.256 4.811 4.556 -0.002 0.000 0.370 108 H C 0.646 176.314 175.328 0.568 0.000 1.281 108 H CA 0.299 56.607 56.048 0.433 0.000 1.422 108 H CB 0.559 30.552 29.762 0.384 0.000 1.524 108 H HN 0.299 nan 8.280 nan 0.000 0.607 109 E N -0.555 119.798 120.200 0.255 0.000 2.328 109 E HA -0.217 4.132 4.350 -0.001 0.000 0.233 109 E C 0.590 177.088 176.600 -0.169 0.000 1.219 109 E CA 0.454 56.897 56.400 0.071 0.000 0.717 109 E CB -1.308 28.494 29.700 0.170 0.000 1.210 109 E HN 0.723 nan 8.360 nan 0.000 0.381 110 A N 1.164 123.900 122.820 -0.140 0.000 2.206 110 A HA -0.101 4.218 4.320 -0.001 0.000 0.211 110 A C 1.576 178.787 177.584 -0.621 0.000 1.158 110 A CA 0.893 52.712 52.037 -0.363 0.000 0.761 110 A CB -0.098 18.652 19.000 -0.417 0.000 0.801 110 A HN 0.467 nan 8.150 nan 0.000 0.473 111 N N 0.320 118.687 118.700 -0.555 0.000 2.370 111 N HA 0.128 4.867 4.740 -0.001 0.000 0.198 111 N C 0.628 175.869 175.510 -0.448 0.000 1.156 111 N CA 0.735 53.511 53.050 -0.457 0.000 0.839 111 N CB -0.173 38.165 38.487 -0.248 0.000 0.989 111 N HN 0.223 nan 8.380 nan 0.000 0.468 112 G N 0.519 108.884 108.800 -0.726 0.000 2.671 112 G HA2 0.307 4.266 3.960 -0.001 0.000 0.275 112 G HA3 0.307 4.266 3.960 -0.001 0.000 0.275 112 G C -0.223 174.093 174.900 -0.974 0.000 1.368 112 G CA -0.231 44.138 45.100 -1.219 0.000 1.044 112 G HN 0.285 nan 8.290 nan 0.000 0.543 113 D N -2.738 117.085 120.400 -0.961 0.000 2.540 113 D HA 0.029 4.669 4.640 -0.001 0.000 0.229 113 D C 0.999 177.157 176.300 -0.237 0.000 1.250 113 D CA -0.337 53.411 54.000 -0.420 0.000 0.817 113 D CB -0.479 40.212 40.800 -0.182 0.000 1.060 113 D HN 0.613 nan 8.370 nan 0.000 0.508 114 W N -0.568 120.555 121.300 -0.296 0.000 3.107 114 W HA 0.422 5.081 4.660 -0.002 0.000 0.293 114 W C -0.498 175.766 176.519 -0.425 0.000 1.239 114 W CA -0.573 56.570 57.345 -0.336 0.000 1.653 114 W CB -0.274 28.912 29.460 -0.457 0.000 1.068 114 W HN -0.323 nan 8.180 nan 0.000 0.615 115 Y N 2.637 122.525 120.300 -0.687 0.000 2.420 115 Y HA 0.333 4.882 4.550 -0.002 0.000 0.334 115 Y C -1.253 173.820 175.900 -1.379 0.000 1.094 115 Y CA -3.864 53.465 58.100 -1.285 0.000 1.126 115 Y CB 1.126 38.163 38.460 -2.372 0.000 1.217 115 Y HN -0.325 nan 8.280 nan 0.000 0.462 116 P HA -0.076 nan 4.420 nan 0.000 0.237 116 P C 0.378 177.217 177.300 -0.768 0.000 1.178 116 P CA 1.033 63.260 63.100 -1.455 0.000 0.766 116 P CB -0.115 31.150 31.700 -0.724 0.000 0.876 117 W N -0.950 120.065 121.300 -0.476 0.000 3.220 117 W HA 0.648 5.306 4.660 -0.002 0.000 0.328 117 W C 0.166 176.596 176.519 -0.148 0.000 1.205 117 W CA -0.453 56.717 57.345 -0.291 0.000 1.773 117 W CB -0.802 28.466 29.460 -0.320 0.000 1.086 117 W HN -0.151 nan 8.180 nan 0.000 0.622 118 A N 1.597 124.131 122.820 -0.477 0.000 2.351 118 A HA 0.325 4.644 4.320 -0.001 0.000 0.257 118 A C 1.246 178.712 177.584 -0.195 0.000 1.087 118 A CA -0.386 51.435 52.037 -0.360 0.000 0.798 118 A CB 0.532 19.170 19.000 -0.602 0.000 1.033 118 A HN 0.178 nan 8.150 nan 0.000 0.488 119 I N 2.139 122.570 120.570 -0.232 0.000 2.208 119 I HA -0.198 3.971 4.170 -0.001 0.000 0.245 119 I C 2.384 178.408 176.117 -0.155 0.000 1.097 119 I CA 2.283 63.478 61.300 -0.175 0.000 1.363 119 I CB -1.724 36.122 38.000 -0.257 0.000 1.051 119 I HN 0.760 nan 8.210 nan 0.000 0.413 120 G N -1.163 107.500 108.800 -0.229 0.000 2.848 120 G HA2 -0.199 3.761 3.960 -0.001 0.000 0.208 120 G HA3 -0.199 3.761 3.960 -0.001 0.000 0.208 120 G C 0.592 175.409 174.900 -0.137 0.000 1.152 120 G CA -0.228 44.754 45.100 -0.197 0.000 0.789 120 G HN 0.291 nan 8.290 nan 0.000 0.531 121 Y N 2.481 122.628 120.300 -0.255 0.000 2.610 121 Y HA 0.160 4.709 4.550 -0.002 0.000 0.332 121 Y C 1.872 177.690 175.900 -0.136 0.000 1.201 121 Y CA -0.262 57.710 58.100 -0.212 0.000 1.465 121 Y CB 1.125 39.454 38.460 -0.217 0.000 1.283 121 Y HN 0.091 nan 8.280 nan 0.000 0.563 122 S N 1.040 116.355 115.700 -0.641 0.000 2.507 122 S HA -0.158 4.312 4.470 -0.001 0.000 0.235 122 S C 1.824 176.200 174.600 -0.373 0.000 0.988 122 S CA 0.790 58.730 58.200 -0.434 0.000 0.944 122 S CB -0.812 62.163 63.200 -0.376 0.000 0.762 122 S HN 0.736 nan 8.310 nan 0.000 0.526 123 S N 1.531 116.951 115.700 -0.465 0.000 2.515 123 S HA 0.027 4.496 4.470 -0.001 0.000 0.231 123 S C 0.981 175.556 174.600 -0.041 0.000 0.987 123 S CA 0.242 58.352 58.200 -0.150 0.000 0.936 123 S CB -0.477 62.736 63.200 0.023 0.000 0.766 123 S HN 0.448 nan 8.310 nan 0.000 0.528 124 R N -1.204 119.277 120.500 -0.032 0.000 3.994 124 R HA -0.127 4.212 4.340 -0.001 0.000 0.403 124 R C 0.943 177.257 176.300 0.022 0.000 1.126 124 R CA 0.941 57.033 56.100 -0.013 0.000 1.143 124 R CB -3.049 27.231 30.300 -0.034 0.000 1.695 124 R HN 0.513 nan 8.270 nan 0.000 0.555 125 V N 1.416 121.368 119.914 0.062 0.000 2.759 125 V HA -0.047 4.072 4.120 -0.001 0.000 0.256 125 V C 0.626 176.750 176.094 0.050 0.000 1.080 125 V CA 1.362 63.696 62.300 0.056 0.000 1.101 125 V CB -0.069 31.799 31.823 0.074 0.000 0.698 125 V HN 0.304 nan 8.190 nan 0.000 0.477 126 N N 1.610 120.346 118.700 0.059 0.000 2.425 126 N HA 0.350 5.089 4.740 -0.001 0.000 0.268 126 N C -0.163 175.376 175.510 0.049 0.000 0.991 126 N CA 0.322 53.411 53.050 0.066 0.000 0.931 126 N CB 1.673 40.210 38.487 0.083 0.000 1.130 126 N HN 0.528 nan 8.380 nan 0.000 0.493 127 T N -1.144 113.447 114.554 0.063 0.000 2.927 127 T HA 0.330 4.679 4.350 -0.001 0.000 0.286 127 T C 1.141 175.896 174.700 0.091 0.000 1.040 127 T CA -0.707 61.421 62.100 0.047 0.000 1.010 127 T CB 1.216 70.103 68.868 0.032 0.000 1.177 127 T HN 0.134 nan 8.240 nan 0.000 0.546 128 N N 0.733 119.476 118.700 0.071 0.000 2.094 128 N HA -0.132 4.607 4.740 -0.001 0.000 0.191 128 N C 1.599 177.191 175.510 0.137 0.000 1.023 128 N CA 1.610 54.731 53.050 0.119 0.000 0.857 128 N CB -0.466 38.070 38.487 0.080 0.000 1.013 128 N HN 0.696 nan 8.380 nan 0.000 0.426 129 E N -0.473 119.773 120.200 0.077 0.000 2.072 129 E HA -0.092 4.257 4.350 -0.001 0.000 0.191 129 E C 2.164 178.793 176.600 0.048 0.000 0.985 129 E CA 1.614 58.042 56.400 0.048 0.000 0.801 129 E CB -0.536 29.176 29.700 0.020 0.000 0.750 129 E HN 0.607 nan 8.360 nan 0.000 0.452 130 T N -1.776 112.814 114.554 0.061 0.000 2.904 130 T HA -0.183 4.166 4.350 -0.001 0.000 0.267 130 T C 1.944 176.675 174.700 0.051 0.000 1.059 130 T CA 0.951 63.073 62.100 0.037 0.000 1.137 130 T CB -0.589 68.297 68.868 0.031 0.000 0.879 130 T HN 0.239 nan 8.240 nan 0.000 0.467 131 Y N 1.824 122.144 120.300 0.034 0.000 2.114 131 Y HA 0.026 4.575 4.550 -0.002 0.000 0.284 131 Y C 2.160 178.105 175.900 0.075 0.000 1.143 131 Y CA 1.242 59.390 58.100 0.080 0.000 1.135 131 Y CB -0.351 38.191 38.460 0.137 0.000 0.980 131 Y HN 0.158 nan 8.280 nan 0.000 0.499 132 I N -0.000 120.694 120.570 0.208 0.000 2.226 132 I HA -0.346 3.823 4.170 -0.001 0.000 0.245 132 I C 2.629 178.685 176.117 -0.101 0.000 1.100 132 I CA 1.274 62.597 61.300 0.039 0.000 1.374 132 I CB -0.682 37.317 38.000 -0.002 0.000 1.057 132 I HN 0.351 nan 8.210 nan 0.000 0.413 133 A N 0.594 123.367 122.820 -0.078 0.000 1.930 133 A HA -0.113 4.206 4.320 -0.001 0.000 0.217 133 A C 2.533 180.055 177.584 -0.103 0.000 1.175 133 A CA 1.693 53.667 52.037 -0.104 0.000 0.627 133 A CB -0.747 18.204 19.000 -0.082 0.000 0.815 133 A HN 0.425 nan 8.150 nan 0.000 0.443 134 A N -1.144 121.600 122.820 -0.126 0.000 1.877 134 A HA -0.061 4.258 4.320 -0.001 0.000 0.216 134 A C 2.092 179.590 177.584 -0.144 0.000 1.186 134 A CA 1.508 53.458 52.037 -0.144 0.000 0.620 134 A CB -0.776 18.082 19.000 -0.237 0.000 0.822 134 A HN 0.599 nan 8.150 nan 0.000 0.443 135 F N 0.405 120.119 119.950 -0.394 0.000 2.095 135 F HA -0.205 4.321 4.527 -0.002 0.000 0.298 135 F C 2.582 178.161 175.800 -0.368 0.000 1.104 135 F CA 1.937 59.715 58.000 -0.370 0.000 1.232 135 F CB -0.070 38.719 39.000 -0.351 0.000 0.987 135 F HN 0.107 nan 8.300 nan 0.000 0.475 136 R N -1.328 119.089 120.500 -0.139 0.000 2.096 136 R HA -0.218 4.121 4.340 -0.001 0.000 0.235 136 R C 2.083 178.296 176.300 -0.146 0.000 1.127 136 R CA 1.568 57.433 56.100 -0.392 0.000 0.968 136 R CB -0.757 29.115 30.300 -0.714 0.000 0.861 136 R HN 0.372 nan 8.270 nan 0.000 0.440 137 H N 0.858 119.824 119.070 -0.173 0.000 2.357 137 H HA -0.014 4.541 4.556 -0.001 0.000 0.301 137 H C 1.828 177.111 175.328 -0.074 0.000 1.082 137 H CA 1.625 57.617 56.048 -0.094 0.000 1.342 137 H CB -0.085 29.631 29.762 -0.076 0.000 1.389 137 H HN 0.068 nan 8.280 nan 0.000 0.511 138 I N -0.802 119.677 120.570 -0.151 0.000 2.127 138 I HA -0.279 3.890 4.170 -0.001 0.000 0.241 138 I C 2.306 178.263 176.117 -0.266 0.000 1.075 138 I CA 1.233 62.429 61.300 -0.173 0.000 1.334 138 I CB -0.341 37.507 38.000 -0.254 0.000 1.040 138 I HN 0.130 nan 8.210 nan 0.000 0.405 139 V N 0.735 120.299 119.914 -0.583 0.000 2.343 139 V HA -0.303 3.816 4.120 -0.001 0.000 0.247 139 V C 2.100 178.128 176.094 -0.110 0.000 1.051 139 V CA 2.013 63.913 62.300 -0.665 0.000 1.036 139 V CB -0.720 30.695 31.823 -0.681 0.000 0.654 139 V HN 0.403 nan 8.190 nan 0.000 0.451 140 D N 0.089 120.461 120.400 -0.046 0.000 2.123 140 D HA -0.154 4.485 4.640 -0.001 0.000 0.196 140 D C 2.045 178.345 176.300 -0.000 0.000 0.992 140 D CA 1.470 55.477 54.000 0.012 0.000 0.833 140 D CB -0.232 40.575 40.800 0.012 0.000 0.954 140 D HN 0.412 nan 8.370 nan 0.000 0.455 141 I N -0.150 120.386 120.570 -0.055 0.000 2.226 141 I HA -0.256 3.913 4.170 -0.001 0.000 0.245 141 I C 2.106 178.263 176.117 0.067 0.000 1.100 141 I CA 0.670 61.946 61.300 -0.041 0.000 1.374 141 I CB -0.195 37.739 38.000 -0.108 0.000 1.057 141 I HN -0.105 nan 8.210 nan 0.000 0.413 142 F N 1.182 121.140 119.950 0.014 0.000 2.134 142 F HA -0.184 4.342 4.527 -0.001 0.000 0.299 142 F C 2.691 178.544 175.800 0.087 0.000 1.097 142 F CA 1.535 59.603 58.000 0.113 0.000 1.264 142 F CB -0.531 38.700 39.000 0.386 0.000 1.001 142 F HN -0.110 nan 8.300 nan 0.000 0.479 143 R N -0.295 120.365 120.500 0.268 0.000 2.096 143 R HA -0.094 4.246 4.340 -0.001 0.000 0.235 143 R C 2.331 178.673 176.300 0.071 0.000 1.127 143 R CA 1.091 57.284 56.100 0.155 0.000 0.968 143 R CB -0.698 29.671 30.300 0.114 0.000 0.861 143 R HN 0.254 nan 8.270 nan 0.000 0.440 144 A N 1.010 123.854 122.820 0.040 0.000 2.067 144 A HA -0.084 4.235 4.320 -0.001 0.000 0.219 144 A C 1.345 178.917 177.584 -0.020 0.000 1.158 144 A CA 1.078 53.117 52.037 0.003 0.000 0.661 144 A CB -0.133 18.860 19.000 -0.012 0.000 0.801 144 A HN 0.259 nan 8.150 nan 0.000 0.452 145 N N -0.788 117.890 118.700 -0.036 0.000 2.251 145 N HA 0.172 4.911 4.740 -0.001 0.000 0.217 145 N C 0.933 176.408 175.510 -0.058 0.000 1.124 145 N CA 0.751 53.754 53.050 -0.078 0.000 0.843 145 N CB 0.567 38.955 38.487 -0.165 0.000 1.024 145 N HN 0.555 nan 8.380 nan 0.000 0.501 146 G N 1.093 109.887 108.800 -0.010 0.000 2.153 146 G HA2 -0.328 3.631 3.960 -0.001 0.000 0.252 146 G HA3 -0.328 3.631 3.960 -0.001 0.000 0.252 146 G C 0.492 175.402 174.900 0.017 0.000 0.994 146 G CA 0.293 45.395 45.100 0.003 0.000 0.698 146 G HN 0.458 nan 8.290 nan 0.000 0.521 147 A N 0.847 123.697 122.820 0.050 0.000 3.033 147 A HA 0.577 4.896 4.320 -0.001 0.000 0.250 147 A C 1.894 179.566 177.584 0.146 0.000 1.633 147 A CA 1.474 53.563 52.037 0.087 0.000 1.290 147 A CB -0.737 18.338 19.000 0.125 0.000 1.048 147 A HN 1.388 nan 8.150 nan 0.000 0.648 148 T N -1.128 113.483 114.554 0.094 0.000 3.051 148 T HA -0.153 4.196 4.350 -0.001 0.000 0.269 148 T C 1.345 176.086 174.700 0.068 0.000 1.127 148 T CA 1.058 63.213 62.100 0.093 0.000 1.107 148 T CB -0.514 68.391 68.868 0.062 0.000 0.898 148 T HN 0.693 nan 8.240 nan 0.000 0.517 149 N N 1.354 120.083 118.700 0.049 0.000 2.512 149 N HA -0.027 4.712 4.740 -0.001 0.000 0.183 149 N C 0.205 175.736 175.510 0.035 0.000 1.073 149 N CA 0.140 53.217 53.050 0.045 0.000 0.911 149 N CB -0.367 38.133 38.487 0.022 0.000 0.964 149 N HN 0.341 nan 8.380 nan 0.000 0.447 150 V N 2.150 122.051 119.914 -0.022 0.000 2.406 150 V HA 0.169 4.288 4.120 -0.001 0.000 0.272 150 V C 0.139 175.983 176.094 -0.417 0.000 1.043 150 V CA -0.572 61.589 62.300 -0.231 0.000 0.915 150 V CB 1.109 32.749 31.823 -0.305 0.000 0.988 150 V HN 0.090 nan 8.190 nan 0.000 0.466 151 K N 4.075 124.278 120.400 -0.330 0.000 2.159 151 K HA 0.389 4.708 4.320 -0.001 0.000 0.266 151 K C -0.991 175.356 176.600 -0.421 0.000 0.975 151 K CA -0.307 55.828 56.287 -0.255 0.000 0.865 151 K CB 1.688 34.201 32.500 0.021 0.000 1.087 151 K HN 0.586 nan 8.250 nan 0.000 0.446 152 W N 1.738 123.100 121.300 0.103 0.000 2.361 152 W HA 0.333 4.992 4.660 -0.001 0.000 0.309 152 W C -0.148 176.530 176.519 0.265 0.000 1.122 152 W CA -0.840 56.602 57.345 0.162 0.000 1.208 152 W CB 1.230 30.811 29.460 0.203 0.000 1.246 152 W HN 0.049 nan 8.180 nan 0.000 0.490 153 V N 5.768 125.988 119.914 0.510 0.000 2.334 153 V HA 0.236 4.355 4.120 -0.001 0.000 0.281 153 V C -0.250 176.214 176.094 0.617 0.000 1.016 153 V CA -1.025 61.549 62.300 0.457 0.000 0.832 153 V CB 0.258 32.247 31.823 0.277 0.000 0.999 153 V HN 0.355 nan 8.190 nan 0.000 0.439 154 F N 5.602 125.815 119.950 0.438 0.000 2.410 154 F HA 0.481 5.006 4.527 -0.002 0.000 0.334 154 F C 0.289 176.293 175.800 0.341 0.000 1.134 154 F CA 0.056 58.280 58.000 0.374 0.000 1.227 154 F CB 0.715 39.854 39.000 0.231 0.000 1.194 154 F HN 0.573 nan 8.300 nan 0.000 0.571 155 N N 3.396 121.721 118.700 -0.624 0.000 2.277 155 N HA 0.578 5.317 4.740 -0.001 0.000 0.286 155 N C -2.077 173.155 175.510 -0.464 0.000 1.140 155 N CA -0.519 52.353 53.050 -0.297 0.000 0.799 155 N CB 2.379 40.940 38.487 0.123 0.000 1.596 155 N HN 0.602 nan 8.380 nan 0.000 0.473 156 V N 0.360 120.212 119.914 -0.103 0.000 2.823 156 V HA 0.555 4.674 4.120 -0.001 0.000 0.312 156 V C 0.056 176.255 176.094 0.176 0.000 1.072 156 V CA -1.100 61.253 62.300 0.088 0.000 0.937 156 V CB 1.576 33.544 31.823 0.241 0.000 1.013 156 V HN 0.754 nan 8.190 nan 0.000 0.430 157 N N 1.598 120.416 118.700 0.197 0.000 2.479 157 N HA 0.040 4.779 4.740 -0.001 0.000 0.257 157 N C 1.454 177.104 175.510 0.233 0.000 1.232 157 N CA 0.325 53.518 53.050 0.238 0.000 0.920 157 N CB 1.538 40.195 38.487 0.283 0.000 1.105 157 N HN 1.145 nan 8.380 nan 0.000 0.444 158 C N 0.796 120.164 119.300 0.114 0.000 2.411 158 C HA 0.051 4.510 4.460 -0.001 0.000 0.279 158 C C 0.246 175.358 174.990 0.203 0.000 1.288 158 C CA 0.110 59.134 59.018 0.010 0.000 1.764 158 C CB -0.744 26.779 27.740 -0.362 0.000 1.974 158 C HN 0.547 nan 8.230 nan 0.000 0.498 159 D N 0.680 121.198 120.400 0.195 0.000 2.481 159 D HA 0.295 4.934 4.640 -0.001 0.000 0.244 159 D C -1.244 175.103 176.300 0.079 0.000 1.057 159 D CA -0.196 53.894 54.000 0.150 0.000 0.848 159 D CB 0.754 41.613 40.800 0.098 0.000 1.388 159 D HN 0.458 nan 8.370 nan 0.000 0.475 160 N N 0.047 118.698 118.700 -0.081 0.000 2.442 160 N HA 0.337 5.076 4.740 -0.001 0.000 0.265 160 N C -0.853 174.596 175.510 -0.101 0.000 1.138 160 N CA -0.175 52.776 53.050 -0.165 0.000 0.956 160 N CB 1.190 39.504 38.487 -0.288 0.000 1.067 160 N HN 0.029 nan 8.380 nan 0.000 0.474 161 V N 1.537 121.381 119.914 -0.118 0.000 2.525 161 V HA 0.845 4.964 4.120 -0.001 0.000 0.299 161 V C 0.536 176.542 176.094 -0.146 0.000 1.034 161 V CA -0.601 61.658 62.300 -0.068 0.000 0.863 161 V CB 0.906 32.793 31.823 0.107 0.000 0.999 161 V HN 0.973 nan 8.190 nan 0.000 0.423 162 G N 4.234 112.967 108.800 -0.113 0.000 2.612 162 G HA2 -0.141 3.818 3.960 -0.001 0.000 0.686 162 G HA3 -0.141 3.818 3.960 -0.001 0.000 0.686 162 G C -0.829 173.995 174.900 -0.127 0.000 1.274 162 G CA -0.951 44.072 45.100 -0.128 0.000 0.849 162 G HN 0.655 nan 8.290 nan 0.000 0.595 163 N N 0.702 119.333 118.700 -0.114 0.000 2.513 163 N HA 0.439 5.178 4.740 -0.001 0.000 0.268 163 N C 1.442 176.887 175.510 -0.108 0.000 1.180 163 N CA 1.543 54.533 53.050 -0.099 0.000 0.948 163 N CB 1.150 39.586 38.487 -0.085 0.000 1.083 163 N HN 2.209 nan 8.380 nan 0.000 0.455 164 G N 0.448 109.189 108.800 -0.097 0.000 2.179 164 G HA2 -0.292 3.667 3.960 -0.001 0.000 0.260 164 G HA3 -0.292 3.667 3.960 -0.001 0.000 0.260 164 G C 0.255 175.085 174.900 -0.117 0.000 0.977 164 G CA 0.676 45.720 45.100 -0.092 0.000 0.641 164 G HN 0.813 nan 8.290 nan 0.000 0.533 165 T N -0.780 113.683 114.554 -0.151 0.000 2.909 165 T HA 0.762 5.111 4.350 -0.001 0.000 0.289 165 T C 0.186 174.777 174.700 -0.183 0.000 1.005 165 T CA 0.594 62.575 62.100 -0.197 0.000 1.084 165 T CB 2.109 70.833 68.868 -0.240 0.000 0.975 165 T HN 1.792 nan 8.240 nan 0.000 0.509 166 S N 1.292 116.896 115.700 -0.160 0.000 2.615 166 S HA 0.410 4.879 4.470 -0.001 0.000 0.269 166 S C -0.221 174.378 174.600 -0.002 0.000 1.161 166 S CA -0.935 57.172 58.200 -0.155 0.000 0.817 166 S CB 0.535 63.706 63.200 -0.048 0.000 1.131 166 S HN 0.544 nan 8.310 nan 0.000 0.467 167 Y N 0.317 120.693 120.300 0.126 0.000 2.314 167 Y HA 0.321 4.870 4.550 -0.001 0.000 0.293 167 Y C 1.675 177.710 175.900 0.223 0.000 1.129 167 Y CA 0.888 59.099 58.100 0.186 0.000 1.201 167 Y CB -0.211 38.311 38.460 0.104 0.000 0.999 167 Y HN 0.517 nan 8.280 nan 0.000 0.541 168 L N -2.127 119.251 121.223 0.257 0.000 3.086 168 L HA 0.314 4.653 4.340 -0.001 0.000 0.274 168 L C 2.202 179.123 176.870 0.085 0.000 1.184 168 L CA 0.367 55.264 54.840 0.095 0.000 1.002 168 L CB 0.015 42.069 42.059 -0.008 0.000 1.383 168 L HN 0.110 nan 8.230 nan 0.000 0.582 169 G N 0.629 109.525 108.800 0.160 0.000 2.450 169 G HA2 -0.261 3.698 3.960 -0.001 0.000 0.220 169 G HA3 -0.261 3.698 3.960 -0.001 0.000 0.220 169 G C 1.238 176.230 174.900 0.154 0.000 1.130 169 G CA 0.926 46.102 45.100 0.126 0.000 0.760 169 G HN 0.593 nan 8.290 nan 0.000 0.557 170 H N -1.992 117.107 119.070 0.049 0.000 2.505 170 H HA 0.159 4.714 4.556 -0.002 0.000 0.289 170 H C -0.335 175.071 175.328 0.129 0.000 1.052 170 H CA -1.148 54.921 56.048 0.035 0.000 1.156 170 H CB -0.757 28.846 29.762 -0.265 0.000 1.507 170 H HN 0.254 nan 8.280 nan 0.000 0.548 171 Y N 5.116 125.174 120.300 -0.403 0.000 2.496 171 Y HA 0.180 4.730 4.550 -0.001 0.000 0.334 171 Y C -1.445 174.180 175.900 -0.458 0.000 1.080 171 Y CA -2.746 54.904 58.100 -0.750 0.000 1.355 171 Y CB 1.222 39.223 38.460 -0.766 0.000 1.193 171 Y HN 0.046 nan 8.280 nan 0.000 0.523 172 P HA 0.202 nan 4.420 nan 0.000 0.249 172 P C -0.146 176.735 177.300 -0.698 0.000 1.229 172 P CA 1.066 63.714 63.100 -0.754 0.000 0.788 172 P CB 0.241 31.463 31.700 -0.797 0.000 1.072 173 G N 0.971 109.063 108.800 -1.181 0.000 2.674 173 G HA2 -0.145 3.814 3.960 -0.001 0.000 0.686 173 G HA3 -0.145 3.814 3.960 -0.001 0.000 0.686 173 G C -0.171 174.544 174.900 -0.307 0.000 1.195 173 G CA -0.380 44.431 45.100 -0.483 0.000 0.776 173 G HN -0.109 nan 8.290 nan 0.000 0.654 174 D N 0.395 120.789 120.400 -0.010 0.000 2.221 174 D HA -0.086 4.553 4.640 -0.001 0.000 0.204 174 D C 2.217 178.486 176.300 -0.052 0.000 0.982 174 D CA 1.243 55.263 54.000 0.034 0.000 0.857 174 D CB 0.090 40.919 40.800 0.047 0.000 0.934 174 D HN 0.379 nan 8.370 nan 0.000 0.475 175 N N -0.475 118.156 118.700 -0.115 0.000 2.550 175 N HA -0.105 4.634 4.740 -0.001 0.000 0.186 175 N C 0.361 175.548 175.510 -0.538 0.000 1.110 175 N CA 0.483 53.341 53.050 -0.319 0.000 0.912 175 N CB 0.021 38.249 38.487 -0.432 0.000 0.968 175 N HN 0.398 nan 8.380 nan 0.000 0.448 176 Y N -1.055 119.185 120.300 -0.100 0.000 2.588 176 Y HA 0.367 4.916 4.550 -0.002 0.000 0.247 176 Y C -0.003 175.932 175.900 0.059 0.000 1.157 176 Y CA -0.286 57.770 58.100 -0.074 0.000 1.215 176 Y CB 1.010 39.398 38.460 -0.119 0.000 1.245 176 Y HN -0.296 nan 8.280 nan 0.000 0.534 177 V N 0.358 120.365 119.914 0.154 0.000 2.760 177 V HA 0.222 4.342 4.120 -0.001 0.000 0.309 177 V C -0.344 175.832 176.094 0.136 0.000 1.077 177 V CA -0.775 61.666 62.300 0.236 0.000 0.910 177 V CB 2.379 34.281 31.823 0.131 0.000 1.008 177 V HN 0.123 nan 8.190 nan 0.000 0.424 178 D N 1.699 122.169 120.400 0.117 0.000 2.394 178 D HA 0.140 4.780 4.640 -0.001 0.000 0.226 178 D C -0.565 175.411 176.300 -0.539 0.000 0.990 178 D CA 1.260 55.122 54.000 -0.230 0.000 0.902 178 D CB 0.855 41.486 40.800 -0.283 0.000 1.038 178 D HN 0.514 nan 8.370 nan 0.000 0.499 179 Y N 0.090 120.397 120.300 0.012 0.000 2.524 179 Y HA 0.272 4.821 4.550 -0.002 0.000 0.347 179 Y C 0.568 176.552 175.900 0.140 0.000 1.005 179 Y CA -1.068 57.017 58.100 -0.025 0.000 1.025 179 Y CB 1.813 40.140 38.460 -0.221 0.000 1.275 179 Y HN -0.288 nan 8.280 nan 0.000 0.460 180 T N -1.358 113.378 114.554 0.304 0.000 2.923 180 T HA 0.889 5.238 4.350 -0.001 0.000 0.281 180 T C -0.275 174.578 174.700 0.255 0.000 0.995 180 T CA -0.544 61.770 62.100 0.358 0.000 0.985 180 T CB 1.617 70.680 68.868 0.325 0.000 1.114 180 T HN 0.847 nan 8.240 nan 0.000 0.548 181 S N -0.522 115.312 115.700 0.222 0.000 2.567 181 S HA 0.679 5.148 4.470 -0.001 0.000 0.270 181 S C -1.544 173.146 174.600 0.149 0.000 1.152 181 S CA -1.121 57.176 58.200 0.161 0.000 0.835 181 S CB 0.679 63.968 63.200 0.150 0.000 1.115 181 S HN 0.868 nan 8.310 nan 0.000 0.459 182 I N 1.227 121.896 120.570 0.164 0.000 2.647 182 I HA 0.534 4.704 4.170 -0.001 0.000 0.295 182 I C -1.447 174.840 176.117 0.283 0.000 1.078 182 I CA -0.671 60.764 61.300 0.225 0.000 1.048 182 I CB 2.249 40.437 38.000 0.314 0.000 1.239 182 I HN 0.547 nan 8.210 nan 0.000 0.421 183 D N 3.360 123.924 120.400 0.273 0.000 2.342 183 D HA 0.800 5.439 4.640 -0.001 0.000 0.243 183 D C -0.217 176.116 176.300 0.055 0.000 1.019 183 D CA -0.140 53.992 54.000 0.220 0.000 0.864 183 D CB 2.383 43.338 40.800 0.259 0.000 1.315 183 D HN 0.845 nan 8.370 nan 0.000 0.468 184 G N 0.220 108.916 108.800 -0.174 0.000 2.519 184 G HA2 0.482 4.441 3.960 -0.001 0.000 0.292 184 G HA3 0.482 4.441 3.960 -0.001 0.000 0.292 184 G C -2.107 172.363 174.900 -0.717 0.000 1.507 184 G CA -0.708 44.109 45.100 -0.472 0.000 0.806 184 G HN 0.258 nan 8.290 nan 0.000 0.523 185 Y N -0.149 119.899 120.300 -0.421 0.000 2.512 185 Y HA 0.537 5.086 4.550 -0.001 0.000 0.348 185 Y C 0.144 175.776 175.900 -0.447 0.000 0.990 185 Y CA -1.094 56.593 58.100 -0.687 0.000 1.033 185 Y CB 2.546 40.063 38.460 -1.571 0.000 1.259 185 Y HN 0.549 nan 8.280 nan 0.000 0.461 186 N N 1.521 120.030 118.700 -0.318 0.000 2.415 186 N HA 0.058 4.797 4.740 -0.001 0.000 0.246 186 N C -0.532 174.829 175.510 -0.249 0.000 1.078 186 N CA -0.453 52.393 53.050 -0.340 0.000 0.942 186 N CB 0.322 38.299 38.487 -0.850 0.000 1.140 186 N HN 0.663 nan 8.380 nan 0.000 0.501 187 W N 3.498 124.791 121.300 -0.011 0.000 3.047 187 W HA 0.266 4.925 4.660 -0.001 0.000 0.250 187 W C 1.779 178.294 176.519 -0.006 0.000 1.314 187 W CA 0.628 58.023 57.345 0.084 0.000 1.540 187 W CB -0.398 29.098 29.460 0.060 0.000 1.127 187 W HN 0.793 nan 8.180 nan 0.000 0.679 188 G N 0.974 109.849 108.800 0.124 0.000 2.594 188 G HA2 -0.419 3.540 3.960 -0.001 0.000 0.297 188 G HA3 -0.419 3.540 3.960 -0.001 0.000 0.297 188 G C 0.781 175.861 174.900 0.299 0.000 1.273 188 G CA 1.449 46.750 45.100 0.335 0.000 0.974 188 G HN 0.349 nan 8.290 nan 0.000 0.552 189 T N -2.252 112.460 114.554 0.264 0.000 3.273 189 T HA 0.405 4.754 4.350 -0.001 0.000 0.254 189 T C 1.840 176.605 174.700 0.108 0.000 1.002 189 T CA 1.309 63.507 62.100 0.164 0.000 0.913 189 T CB -0.162 68.786 68.868 0.134 0.000 1.056 189 T HN 1.456 nan 8.240 nan 0.000 0.576 190 T N -1.578 113.049 114.554 0.121 0.000 3.067 190 T HA 0.088 4.437 4.350 -0.001 0.000 0.261 190 T C 0.844 175.567 174.700 0.039 0.000 1.110 190 T CA 0.085 62.225 62.100 0.066 0.000 1.113 190 T CB -0.016 68.876 68.868 0.041 0.000 0.917 190 T HN 0.307 nan 8.240 nan 0.000 0.499 196 Q N 1.362 121.241 119.800 0.131 0.000 2.413 196 Q HA 0.518 4.857 4.340 -0.001 0.000 0.276 196 Q C -1.110 175.050 176.000 0.267 0.000 1.099 196 Q CA -1.009 54.910 55.803 0.194 0.000 0.814 196 Q CB 1.332 30.168 28.738 0.163 0.000 1.379 196 Q HN 0.814 nan 8.270 nan 0.000 0.436 197 W N 2.530 123.914 121.300 0.139 0.000 2.264 197 W HA 0.053 4.711 4.660 -0.003 0.000 0.331 197 W C -1.074 175.572 176.519 0.212 0.000 1.364 197 W CA 0.826 58.273 57.345 0.170 0.000 1.253 197 W CB 1.083 30.636 29.460 0.156 0.000 1.215 197 W HN 0.666 nan 8.180 nan 0.000 0.561 198 Q N 3.996 123.765 119.800 -0.051 0.000 2.347 198 Q HA 0.156 4.495 4.340 -0.001 0.000 0.271 198 Q C 0.087 176.252 176.000 0.275 0.000 1.064 198 Q CA -0.428 55.463 55.803 0.147 0.000 0.800 198 Q CB 2.244 31.056 28.738 0.124 0.000 1.304 198 Q HN 0.547 nan 8.270 nan 0.000 0.438 199 S N 0.724 116.640 115.700 0.359 0.000 2.589 199 S HA 0.181 4.650 4.470 -0.001 0.000 0.265 199 S C 1.045 175.817 174.600 0.286 0.000 1.342 199 S CA -0.489 57.917 58.200 0.342 0.000 1.005 199 S CB 0.382 63.717 63.200 0.224 0.000 0.909 199 S HN 0.646 nan 8.310 nan 0.000 0.555 200 F N 1.218 121.031 119.950 -0.227 0.000 2.091 200 F HA -0.203 4.325 4.527 0.002 0.000 0.299 200 F C 2.094 177.953 175.800 0.098 0.000 1.103 200 F CA 2.478 60.413 58.000 -0.108 0.000 1.228 200 F CB -0.550 38.114 39.000 -0.559 0.000 0.984 200 F HN 0.808 nan 8.300 nan 0.000 0.477 201 D N -0.434 120.130 120.400 0.274 0.000 2.117 201 D HA -0.204 4.435 4.640 -0.001 0.000 0.197 201 D C 2.155 178.556 176.300 0.169 0.000 0.987 201 D CA 1.560 55.734 54.000 0.291 0.000 0.829 201 D CB -0.196 40.772 40.800 0.280 0.000 0.961 201 D HN 0.477 nan 8.370 nan 0.000 0.460 202 Q N -0.522 119.363 119.800 0.142 0.000 2.124 202 Q HA -0.113 4.227 4.340 -0.001 0.000 0.202 202 Q C 2.324 178.344 176.000 0.033 0.000 0.977 202 Q CA 1.089 56.957 55.803 0.108 0.000 0.850 202 Q CB 0.098 28.919 28.738 0.139 0.000 0.901 202 Q HN 0.244 nan 8.270 nan 0.000 0.429 203 V N -0.421 119.468 119.914 -0.041 0.000 2.307 203 V HA -0.195 3.924 4.120 -0.001 0.000 0.245 203 V C 1.451 177.263 176.094 -0.469 0.000 1.045 203 V CA 1.714 63.840 62.300 -0.290 0.000 1.024 203 V CB -0.311 31.251 31.823 -0.435 0.000 0.651 203 V HN 0.277 nan 8.190 nan 0.000 0.449 204 F N 0.036 119.818 119.950 -0.279 0.000 2.731 204 F HA 0.076 4.603 4.527 -0.001 0.000 0.298 204 F C 2.496 178.328 175.800 0.053 0.000 1.106 204 F CA 0.661 58.511 58.000 -0.251 0.000 1.329 204 F CB -0.240 38.313 39.000 -0.745 0.000 1.100 204 F HN 0.167 nan 8.300 nan 0.000 0.592 205 S N 0.620 116.470 115.700 0.249 0.000 2.368 205 S HA -0.187 4.282 4.470 -0.001 0.000 0.224 205 S C 2.065 176.763 174.600 0.163 0.000 1.029 205 S CA 0.924 59.276 58.200 0.253 0.000 0.988 205 S CB -0.394 62.911 63.200 0.176 0.000 0.838 205 S HN 0.350 nan 8.310 nan 0.000 0.462 206 R N 1.580 122.143 120.500 0.104 0.000 2.075 206 R HA 0.181 4.520 4.340 -0.001 0.000 0.232 206 R C 2.807 179.019 176.300 -0.146 0.000 1.126 206 R CA 1.259 57.404 56.100 0.074 0.000 0.963 206 R CB -0.807 29.605 30.300 0.186 0.000 0.858 206 R HN 0.561 nan 8.270 nan 0.000 0.435 207 A N 0.375 123.000 122.820 -0.326 0.000 1.933 207 A HA -0.212 4.107 4.320 -0.001 0.000 0.218 207 A C 1.997 179.414 177.584 -0.278 0.000 1.175 207 A CA 1.161 52.745 52.037 -0.756 0.000 0.628 207 A CB -0.696 18.030 19.000 -0.455 0.000 0.814 207 A HN 0.453 nan 8.150 nan 0.000 0.444 208 Y N 0.679 120.926 120.300 -0.088 0.000 2.181 208 Y HA -0.258 4.292 4.550 -0.000 0.000 0.288 208 Y C 2.500 178.354 175.900 -0.077 0.000 1.146 208 Y CA 2.308 60.406 58.100 -0.002 0.000 1.164 208 Y CB -0.439 38.112 38.460 0.151 0.000 0.982 208 Y HN 0.450 nan 8.280 nan 0.000 0.515 209 Q N -0.160 119.616 119.800 -0.040 0.000 2.096 209 Q HA -0.231 4.108 4.340 -0.001 0.000 0.204 209 Q C 2.514 178.408 176.000 -0.177 0.000 0.982 209 Q CA 1.666 57.401 55.803 -0.114 0.000 0.850 209 Q CB -0.419 28.312 28.738 -0.010 0.000 0.901 209 Q HN 0.622 nan 8.270 nan 0.000 0.422 210 A N 0.781 123.496 122.820 -0.176 0.000 1.873 210 A HA -0.136 4.183 4.320 -0.001 0.000 0.215 210 A C 2.022 179.486 177.584 -0.199 0.000 1.186 210 A CA 1.101 53.054 52.037 -0.141 0.000 0.616 210 A CB -0.613 18.338 19.000 -0.082 0.000 0.823 210 A HN 0.299 nan 8.150 nan 0.000 0.442 211 L N -0.782 120.295 121.223 -0.244 0.000 2.291 211 L HA -0.089 4.250 4.340 -0.001 0.000 0.214 211 L C 2.836 179.522 176.870 -0.307 0.000 1.120 211 L CA 0.674 55.375 54.840 -0.232 0.000 0.799 211 L CB -0.464 41.515 42.059 -0.133 0.000 0.925 211 L HN 0.440 nan 8.230 nan 0.000 0.446 212 A N 0.097 122.649 122.820 -0.447 0.000 2.172 212 A HA -0.147 4.172 4.320 -0.001 0.000 0.216 212 A C 2.379 179.808 177.584 -0.258 0.000 1.154 212 A CA 1.473 53.241 52.037 -0.449 0.000 0.701 212 A CB -0.426 18.209 19.000 -0.608 0.000 0.789 212 A HN 0.500 nan 8.150 nan 0.000 0.465 213 S N -0.967 114.597 115.700 -0.226 0.000 2.603 213 S HA 0.267 4.736 4.470 -0.001 0.000 0.220 213 S C 0.391 174.882 174.600 -0.182 0.000 0.967 213 S CA -0.121 57.975 58.200 -0.173 0.000 0.920 213 S CB -0.468 62.641 63.200 -0.152 0.000 0.773 213 S HN 0.375 nan 8.310 nan 0.000 0.529 214 I N 2.389 122.829 120.570 -0.216 0.000 2.404 214 I HA 0.304 4.473 4.170 -0.001 0.000 0.293 214 I C -0.089 175.945 176.117 -0.137 0.000 0.992 214 I CA -0.783 60.387 61.300 -0.216 0.000 1.149 214 I CB 1.540 39.328 38.000 -0.355 0.000 1.315 214 I HN 0.003 nan 8.210 nan 0.000 0.446 215 N N 6.898 125.542 118.700 -0.094 0.000 3.245 215 N HA 0.116 4.855 4.740 -0.001 0.000 0.296 215 N C -1.059 174.417 175.510 -0.056 0.000 1.254 215 N CA 0.122 53.132 53.050 -0.066 0.000 1.190 215 N CB 0.014 38.470 38.487 -0.051 0.000 1.460 215 N HN 0.332 nan 8.380 nan 0.000 0.538 216 K N 1.139 121.506 120.400 -0.055 0.000 2.469 216 K HA 0.499 4.819 4.320 -0.001 0.000 0.254 216 K C -2.773 173.820 176.600 -0.011 0.000 0.939 216 K CA -1.921 54.336 56.287 -0.051 0.000 0.812 216 K CB 1.643 34.131 32.500 -0.019 0.000 1.301 216 K HN 0.116 nan 8.250 nan 0.000 0.433 217 P HA 0.294 nan 4.420 nan 0.000 0.272 217 P C -0.382 177.027 177.300 0.183 0.000 1.223 217 P CA -0.216 62.953 63.100 0.115 0.000 0.784 217 P CB 0.533 32.345 31.700 0.187 0.000 0.923 218 I N 2.155 122.827 120.570 0.170 0.000 2.441 218 I HA 0.400 4.569 4.170 -0.001 0.000 0.295 218 I C 0.042 176.237 176.117 0.130 0.000 0.994 218 I CA -0.693 60.706 61.300 0.166 0.000 1.144 218 I CB 1.284 39.398 38.000 0.190 0.000 1.314 218 I HN 0.100 nan 8.210 nan 0.000 0.445 219 I N 6.029 126.658 120.570 0.097 0.000 2.404 219 I HA 0.306 4.476 4.170 -0.001 0.000 0.293 219 I C -0.267 175.865 176.117 0.024 0.000 0.992 219 I CA -0.796 60.533 61.300 0.049 0.000 1.149 219 I CB 1.779 39.795 38.000 0.027 0.000 1.315 219 I HN 0.297 nan 8.210 nan 0.000 0.446 220 I N 5.842 126.370 120.570 -0.070 0.000 2.311 220 I HA 0.121 4.290 4.170 -0.001 0.000 0.297 220 I C 1.316 177.431 176.117 -0.003 0.000 1.131 220 I CA 0.363 61.556 61.300 -0.178 0.000 1.289 220 I CB 0.277 37.909 38.000 -0.613 0.000 1.446 220 I HN 0.731 nan 8.210 nan 0.000 0.524 221 A N 6.421 129.289 122.820 0.081 0.000 2.021 221 A HA 0.057 4.376 4.320 -0.001 0.000 0.216 221 A C 0.839 178.552 177.584 0.214 0.000 1.163 221 A CA 0.680 52.774 52.037 0.095 0.000 0.676 221 A CB 0.174 19.213 19.000 0.065 0.000 0.818 221 A HN 0.722 nan 8.150 nan 0.000 0.453 222 Q N -1.001 118.948 119.800 0.249 0.000 2.263 222 Q HA 0.579 4.919 4.340 -0.001 0.000 0.262 222 Q C -1.426 174.592 176.000 0.029 0.000 0.984 222 Q CA -0.406 55.542 55.803 0.240 0.000 0.813 222 Q CB 2.133 30.986 28.738 0.192 0.000 1.299 222 Q HN 0.560 nan 8.270 nan 0.000 0.428 223 F N -0.004 119.727 119.950 -0.365 0.000 2.693 223 F HA 0.966 5.491 4.527 -0.003 0.000 0.309 223 F C -1.621 173.577 175.800 -1.003 0.000 1.129 223 F CA -0.892 56.723 58.000 -0.641 0.000 0.948 223 F CB 1.252 40.193 39.000 -0.099 0.000 1.315 223 F HN 0.651 nan 8.300 nan 0.000 0.447 224 A N 1.246 123.320 122.820 -1.242 0.000 2.483 224 A HA 0.756 5.075 4.320 -0.001 0.000 0.294 224 A C -1.754 175.345 177.584 -0.809 0.000 1.077 224 A CA -0.263 50.822 52.037 -1.587 0.000 0.633 224 A CB 1.080 19.476 19.000 -1.007 0.000 1.318 224 A HN 1.387 nan 8.150 nan 0.000 0.455 225 S N -0.808 114.631 115.700 -0.435 0.000 2.548 225 S HA 0.740 5.210 4.470 -0.001 0.000 0.286 225 S C 0.074 174.679 174.600 0.009 0.000 1.098 225 S CA 0.215 58.083 58.200 -0.553 0.000 0.930 225 S CB 1.407 63.869 63.200 -1.230 0.000 1.070 225 S HN 2.254 nan 8.310 nan 0.000 0.480 226 A N 2.552 125.309 122.820 -0.106 0.000 2.386 226 A HA 0.399 4.718 4.320 -0.001 0.000 0.246 226 A C 1.050 178.696 177.584 0.103 0.000 1.089 226 A CA -0.045 51.932 52.037 -0.100 0.000 0.790 226 A CB 0.011 18.951 19.000 -0.100 0.000 1.042 226 A HN 0.937 nan 8.150 nan 0.000 0.497 227 E N -0.279 119.998 120.200 0.127 0.000 2.170 227 E HA 0.019 4.369 4.350 -0.001 0.000 0.191 227 E C 0.206 176.963 176.600 0.260 0.000 0.981 227 E CA 0.629 57.156 56.400 0.212 0.000 0.830 227 E CB -0.007 29.755 29.700 0.104 0.000 0.775 227 E HN 0.531 nan 8.360 nan 0.000 0.470 228 I N 0.348 121.052 120.570 0.223 0.000 2.353 228 I HA 0.247 4.416 4.170 -0.001 0.000 0.293 228 I C 1.258 177.532 176.117 0.262 0.000 0.992 228 I CA 0.181 61.576 61.300 0.159 0.000 1.268 228 I CB 0.904 38.949 38.000 0.076 0.000 1.387 228 I HN 0.229 nan 8.210 nan 0.000 0.478 229 G N 3.882 112.726 108.800 0.073 0.000 2.192 229 G HA2 0.024 3.983 3.960 -0.001 0.000 0.193 229 G HA3 0.024 3.983 3.960 -0.001 0.000 0.193 229 G C 0.280 174.888 174.900 -0.487 0.000 0.999 229 G CA -0.135 44.995 45.100 0.049 0.000 0.659 229 G HN 1.279 nan 8.290 nan 0.000 0.503 230 G N -0.754 107.447 108.800 -0.998 0.000 2.325 230 G HA2 0.476 4.435 3.960 -0.001 0.000 0.295 230 G HA3 0.476 4.435 3.960 -0.001 0.000 0.295 230 G C -1.373 172.977 174.900 -0.917 0.000 1.274 230 G CA 0.016 44.117 45.100 -1.664 0.000 0.857 230 G HN 0.861 nan 8.290 nan 0.000 0.499 231 N N -0.085 118.325 118.700 -0.483 0.000 2.485 231 N HA 0.303 5.042 4.740 -0.001 0.000 0.243 231 N C 1.135 176.896 175.510 0.417 0.000 0.987 231 N CA -0.470 52.599 53.050 0.030 0.000 0.940 231 N CB 1.133 39.656 38.487 0.059 0.000 1.122 231 N HN 0.572 nan 8.380 nan 0.000 0.509 232 K N 3.374 124.051 120.400 0.462 0.000 2.103 232 K HA -0.071 4.248 4.320 -0.001 0.000 0.204 232 K C 1.686 178.594 176.600 0.513 0.000 1.052 232 K CA 1.226 57.862 56.287 0.582 0.000 0.945 232 K CB -0.014 32.739 32.500 0.422 0.000 0.722 232 K HN 0.608 nan 8.250 nan 0.000 0.443 233 A N 2.072 125.103 122.820 0.350 0.000 1.883 233 A HA -0.208 4.111 4.320 -0.001 0.000 0.217 233 A C 2.221 179.995 177.584 0.317 0.000 1.186 233 A CA 1.540 53.748 52.037 0.286 0.000 0.624 233 A CB -0.687 18.422 19.000 0.183 0.000 0.822 233 A HN 0.303 nan 8.150 nan 0.000 0.444 234 R N -1.677 119.014 120.500 0.319 0.000 2.081 234 R HA -0.197 4.142 4.340 -0.001 0.000 0.235 234 R C 2.049 178.589 176.300 0.399 0.000 1.131 234 R CA 1.840 58.117 56.100 0.295 0.000 0.960 234 R CB -0.590 29.864 30.300 0.256 0.000 0.856 234 R HN 0.739 nan 8.270 nan 0.000 0.436 235 W N 1.183 122.704 121.300 0.368 0.000 2.338 235 W HA -0.168 4.492 4.660 0.000 0.000 0.304 235 W C 1.930 178.670 176.519 0.369 0.000 1.212 235 W CA 1.607 59.198 57.345 0.411 0.000 1.264 235 W CB -0.268 29.496 29.460 0.507 0.000 1.142 235 W HN 0.016 nan 8.180 nan 0.000 0.512 236 I N -0.300 120.733 120.570 0.772 0.000 2.179 236 I HA -0.354 3.815 4.170 -0.001 0.000 0.242 236 I C 2.359 178.691 176.117 0.359 0.000 1.088 236 I CA 1.838 63.534 61.300 0.661 0.000 1.357 236 I CB -1.034 37.316 38.000 0.583 0.000 1.051 236 I HN -0.094 nan 8.210 nan 0.000 0.409 237 T N 0.153 114.854 114.554 0.245 0.000 2.684 237 T HA -0.202 4.147 4.350 -0.001 0.000 0.267 237 T C 1.751 176.495 174.700 0.074 0.000 1.036 237 T CA 1.484 63.662 62.100 0.129 0.000 1.148 237 T CB -0.277 68.655 68.868 0.106 0.000 0.863 237 T HN 0.414 nan 8.240 nan 0.000 0.436 238 E N 0.840 121.068 120.200 0.047 0.000 2.106 238 E HA -0.024 4.325 4.350 -0.001 0.000 0.192 238 E C 2.562 179.034 176.600 -0.213 0.000 0.984 238 E CA 0.818 57.189 56.400 -0.048 0.000 0.806 238 E CB -0.190 29.499 29.700 -0.017 0.000 0.750 238 E HN 0.475 nan 8.360 nan 0.000 0.458 239 A N 0.714 123.328 122.820 -0.344 0.000 1.877 239 A HA -0.193 4.126 4.320 -0.001 0.000 0.216 239 A C 1.840 178.935 177.584 -0.815 0.000 1.186 239 A CA 1.290 52.873 52.037 -0.757 0.000 0.620 239 A CB -0.805 17.759 19.000 -0.726 0.000 0.822 239 A HN 0.255 nan 8.150 nan 0.000 0.443 240 Y N -0.179 119.910 120.300 -0.351 0.000 2.242 240 Y HA -0.165 4.384 4.550 -0.002 0.000 0.291 240 Y C 2.474 178.214 175.900 -0.266 0.000 1.137 240 Y CA 1.491 59.412 58.100 -0.298 0.000 1.181 240 Y CB -0.449 37.906 38.460 -0.174 0.000 0.989 240 Y HN 0.488 nan 8.280 nan 0.000 0.527 241 N N -0.300 118.354 118.700 -0.077 0.000 2.069 241 N HA -0.182 4.557 4.740 -0.001 0.000 0.191 241 N C 1.868 177.303 175.510 -0.124 0.000 1.031 241 N CA 1.849 54.856 53.050 -0.073 0.000 0.852 241 N CB -0.289 38.175 38.487 -0.040 0.000 1.018 241 N HN 0.085 nan 8.380 nan 0.000 0.423 242 S N -0.047 115.523 115.700 -0.217 0.000 2.356 242 S HA -0.046 4.423 4.470 -0.001 0.000 0.223 242 S C 1.979 176.474 174.600 -0.175 0.000 1.032 242 S CA 1.015 59.119 58.200 -0.161 0.000 1.005 242 S CB -0.327 62.756 63.200 -0.196 0.000 0.867 242 S HN 0.347 nan 8.310 nan 0.000 0.449 243 I N 1.076 121.333 120.570 -0.523 0.000 2.208 243 I HA -0.227 3.942 4.170 -0.001 0.000 0.245 243 I C 2.619 178.648 176.117 -0.146 0.000 1.097 243 I CA 1.344 62.373 61.300 -0.452 0.000 1.363 243 I CB -0.234 37.359 38.000 -0.677 0.000 1.051 243 I HN 0.180 nan 8.210 nan 0.000 0.413 244 R N -0.464 119.965 120.500 -0.118 0.000 2.153 244 R HA -0.044 4.295 4.340 -0.001 0.000 0.218 244 R C 2.154 178.443 176.300 -0.018 0.000 1.072 244 R CA 1.464 57.538 56.100 -0.042 0.000 0.990 244 R CB -0.222 30.064 30.300 -0.025 0.000 0.889 244 R HN 0.318 nan 8.270 nan 0.000 0.452 245 T N -0.646 113.897 114.554 -0.018 0.000 2.976 245 T HA -0.027 4.322 4.350 -0.001 0.000 0.257 245 T C 1.517 176.214 174.700 -0.006 0.000 1.051 245 T CA 1.368 63.464 62.100 -0.006 0.000 1.141 245 T CB 0.254 69.119 68.868 -0.005 0.000 0.881 245 T HN 0.311 nan 8.240 nan 0.000 0.461 246 S N -0.765 114.937 115.700 0.004 0.000 2.817 246 S HA 0.263 4.732 4.470 -0.001 0.000 0.262 246 S C -0.139 174.270 174.600 -0.317 0.000 1.051 246 S CA -0.655 57.489 58.200 -0.095 0.000 1.185 246 S CB -0.195 62.946 63.200 -0.100 0.000 1.152 246 S HN 0.438 nan 8.310 nan 0.000 0.653 247 Y N 2.987 123.118 120.300 -0.283 0.000 2.635 247 Y HA 0.478 5.026 4.550 -0.003 0.000 0.373 247 Y C 1.050 176.859 175.900 -0.153 0.000 1.000 247 Y CA -0.985 56.802 58.100 -0.520 0.000 1.219 247 Y CB 0.009 38.111 38.460 -0.595 0.000 1.294 247 Y HN 0.236 nan 8.280 nan 0.000 0.612 248 N N 0.618 119.363 118.700 0.074 0.000 2.453 248 N HA -0.127 4.612 4.740 -0.001 0.000 0.183 248 N C 1.102 176.704 175.510 0.154 0.000 1.041 248 N CA 0.979 54.090 53.050 0.101 0.000 0.900 248 N CB 0.195 38.724 38.487 0.070 0.000 0.961 248 N HN 0.513 nan 8.380 nan 0.000 0.443 249 K N 0.802 121.368 120.400 0.276 0.000 2.426 249 K HA 0.139 4.458 4.320 -0.001 0.000 0.193 249 K C 0.162 176.903 176.600 0.235 0.000 1.028 249 K CA -0.026 56.399 56.287 0.230 0.000 1.047 249 K CB 0.594 33.203 32.500 0.182 0.000 0.821 249 K HN -0.080 nan 8.250 nan 0.000 0.513 250 V N 2.741 122.805 119.914 0.250 0.000 2.508 250 V HA 0.001 4.120 4.120 -0.001 0.000 0.281 250 V C 1.078 177.231 176.094 0.098 0.000 1.041 250 V CA 0.158 62.551 62.300 0.155 0.000 1.016 250 V CB 0.729 32.594 31.823 0.071 0.000 0.984 250 V HN 0.218 nan 8.190 nan 0.000 0.478 251 I N 2.462 123.095 120.570 0.105 0.000 4.070 251 I HA 0.712 4.881 4.170 -0.001 0.000 0.328 251 I C 0.704 176.888 176.117 0.112 0.000 1.298 251 I CA 0.387 61.755 61.300 0.113 0.000 1.173 251 I CB 0.319 38.410 38.000 0.153 0.000 1.051 251 I HN 0.486 nan 8.210 nan 0.000 0.409 252 A N 1.178 124.051 122.820 0.089 0.000 2.574 252 A HA 0.898 5.217 4.320 -0.001 0.000 0.297 252 A C -1.130 176.486 177.584 0.054 0.000 1.062 252 A CA -0.135 51.968 52.037 0.110 0.000 0.686 252 A CB 1.279 20.388 19.000 0.181 0.000 1.285 252 A HN 0.375 nan 8.150 nan 0.000 0.403 253 A N 1.217 124.108 122.820 0.118 0.000 2.332 253 A HA 0.644 4.963 4.320 -0.001 0.000 0.300 253 A C -1.056 176.792 177.584 0.441 0.000 1.153 253 A CA -0.409 51.703 52.037 0.126 0.000 0.764 253 A CB 0.937 19.984 19.000 0.078 0.000 1.174 253 A HN 1.380 nan 8.150 nan 0.000 0.467 254 V N 4.136 124.335 119.914 0.475 0.000 2.304 254 V HA 0.205 4.324 4.120 -0.001 0.000 0.278 254 V C 0.003 176.529 176.094 0.720 0.000 1.018 254 V CA -0.787 61.819 62.300 0.510 0.000 0.814 254 V CB 0.667 32.658 31.823 0.280 0.000 1.021 254 V HN 0.920 nan 8.190 nan 0.000 0.440 255 W N 4.894 126.499 121.300 0.509 0.000 2.112 255 W HA 0.278 4.937 4.660 -0.000 0.000 0.349 255 W C -0.706 176.044 176.519 0.385 0.000 1.289 255 W CA -0.291 57.223 57.345 0.282 0.000 1.256 255 W CB 0.915 30.496 29.460 0.202 0.000 1.148 255 W HN 0.513 nan 8.180 nan 0.000 0.590 256 F N 5.632 125.492 119.950 -0.150 0.000 2.291 256 F HA 0.147 4.673 4.527 -0.002 0.000 0.368 256 F C 0.187 176.205 175.800 0.362 0.000 1.085 256 F CA -0.487 57.630 58.000 0.195 0.000 1.165 256 F CB -0.238 38.757 39.000 -0.007 0.000 1.429 256 F HN 0.237 nan 8.300 nan 0.000 0.503 257 H N 5.974 125.214 119.070 0.284 0.000 2.908 257 H HA 0.305 4.861 4.556 -0.001 0.000 0.269 257 H C -0.899 174.457 175.328 0.046 0.000 1.303 257 H CA 0.121 56.355 56.048 0.311 0.000 1.341 257 H CB 0.333 30.209 29.762 0.190 0.000 1.519 257 H HN 0.739 nan 8.280 nan 0.000 0.505 258 E N 4.104 124.306 120.200 0.003 0.000 2.354 258 E HA 0.057 4.406 4.350 -0.001 0.000 0.283 258 E C -1.383 175.290 176.600 0.122 0.000 0.938 258 E CA -0.860 55.529 56.400 -0.018 0.000 0.777 258 E CB 1.344 31.075 29.700 0.051 0.000 1.222 258 E HN 0.461 nan 8.360 nan 0.000 0.423 259 N N 3.946 122.646 118.700 0.001 0.000 2.482 259 N HA 0.166 4.906 4.740 -0.001 0.000 0.242 259 N C -0.572 174.952 175.510 0.024 0.000 1.100 259 N CA 0.430 53.469 53.050 -0.017 0.000 0.946 259 N CB 0.708 39.164 38.487 -0.051 0.000 1.227 259 N HN 0.546 nan 8.380 nan 0.000 0.508 260 K N 2.249 122.667 120.400 0.031 0.000 4.144 260 K HA 0.202 4.521 4.320 -0.001 0.000 0.297 260 K C 0.724 177.315 176.600 -0.015 0.000 1.142 260 K CA -0.193 56.153 56.287 0.098 0.000 1.670 260 K CB 0.127 32.825 32.500 0.329 0.000 3.147 260 K HN 0.068 nan 8.250 nan 0.000 0.874 261 E N 0.517 120.730 120.200 0.022 0.000 2.085 261 E HA -0.079 4.270 4.350 -0.001 0.000 0.194 261 E C 0.483 176.932 176.600 -0.252 0.000 0.994 261 E CA 1.231 57.610 56.400 -0.035 0.000 0.801 261 E CB 0.072 29.871 29.700 0.165 0.000 0.743 261 E HN 0.232 nan 8.360 nan 0.000 0.453 262 T N -1.407 112.751 114.554 -0.660 0.000 2.778 262 T HA 0.175 4.524 4.350 -0.001 0.000 0.293 262 T C -1.720 172.520 174.700 -0.767 0.000 1.144 262 T CA -0.887 60.794 62.100 -0.698 0.000 1.010 262 T CB 1.291 69.683 68.868 -0.792 0.000 1.325 262 T HN -0.178 nan 8.240 nan 0.000 0.515 263 D N 1.114 121.234 120.400 -0.467 0.000 2.470 263 D HA 0.190 4.829 4.640 -0.001 0.000 0.226 263 D C 0.369 176.578 176.300 -0.150 0.000 1.196 263 D CA -0.323 53.529 54.000 -0.246 0.000 0.979 263 D CB -0.116 40.618 40.800 -0.111 0.000 1.059 263 D HN 0.543 nan 8.370 nan 0.000 0.515 264 W N 2.548 123.881 121.300 0.056 0.000 2.699 264 W HA 0.057 4.715 4.660 -0.002 0.000 0.249 264 W C 1.290 178.012 176.519 0.338 0.000 1.280 264 W CA -0.629 56.800 57.345 0.140 0.000 1.345 264 W CB 0.044 29.620 29.460 0.192 0.000 1.128 264 W HN -0.003 nan 8.180 nan 0.000 0.642 265 R N 1.514 122.226 120.500 0.354 0.000 2.756 265 R HA -0.032 4.307 4.340 -0.001 0.000 0.264 265 R C 1.596 178.110 176.300 0.356 0.000 1.026 265 R CA 0.239 56.483 56.100 0.240 0.000 1.121 265 R CB 0.311 30.519 30.300 -0.154 0.000 0.999 265 R HN 0.251 nan 8.270 nan 0.000 0.449 266 I N -0.359 120.386 120.570 0.290 0.000 2.614 266 I HA -0.177 3.992 4.170 -0.001 0.000 0.258 266 I C 0.789 176.861 176.117 -0.074 0.000 1.189 266 I CA 1.165 62.292 61.300 -0.288 0.000 1.462 266 I CB -0.277 37.143 38.000 -0.966 0.000 1.092 266 I HN 0.498 nan 8.210 nan 0.000 0.442 267 N N 1.251 119.993 118.700 0.069 0.000 2.389 267 N HA 0.024 4.763 4.740 -0.001 0.000 0.260 267 N C 1.070 176.613 175.510 0.054 0.000 1.191 267 N CA 0.370 53.446 53.050 0.043 0.000 0.885 267 N CB -0.124 38.385 38.487 0.036 0.000 1.162 267 N HN 0.463 nan 8.380 nan 0.000 0.512 268 S N -0.730 115.013 115.700 0.072 0.000 2.442 268 S HA -0.043 4.426 4.470 -0.001 0.000 0.236 268 S C 0.768 175.397 174.600 0.048 0.000 1.007 268 S CA 0.460 58.693 58.200 0.056 0.000 0.965 268 S CB -0.437 62.810 63.200 0.077 0.000 0.773 268 S HN 0.556 nan 8.310 nan 0.000 0.504 269 S N -0.733 115.000 115.700 0.055 0.000 2.570 269 S HA 0.598 5.067 4.470 -0.001 0.000 0.270 269 S C -2.959 171.664 174.600 0.038 0.000 1.149 269 S CA -1.320 56.907 58.200 0.046 0.000 0.837 269 S CB 1.435 64.671 63.200 0.059 0.000 1.124 269 S HN -0.050 nan 8.310 nan 0.000 0.465 270 P HA -0.021 nan 4.420 nan 0.000 0.217 270 P C 1.264 178.581 177.300 0.029 0.000 1.150 270 P CA 1.096 64.207 63.100 0.019 0.000 0.832 270 P CB 0.128 31.836 31.700 0.013 0.000 0.787 271 E N -0.255 119.972 120.200 0.045 0.000 2.047 271 E HA -0.162 4.187 4.350 -0.001 0.000 0.191 271 E C 1.993 178.642 176.600 0.082 0.000 0.987 271 E CA 1.126 57.562 56.400 0.059 0.000 0.799 271 E CB -0.471 29.270 29.700 0.070 0.000 0.752 271 E HN 0.055 nan 8.360 nan 0.000 0.449 272 A N 0.960 123.839 122.820 0.098 0.000 1.902 272 A HA -0.178 4.141 4.320 -0.001 0.000 0.217 272 A C 2.126 179.760 177.584 0.083 0.000 1.181 272 A CA 1.287 53.400 52.037 0.128 0.000 0.623 272 A CB -0.662 18.424 19.000 0.144 0.000 0.818 272 A HN 0.373 nan 8.150 nan 0.000 0.443 273 L N -0.199 121.045 121.223 0.036 0.000 2.046 273 L HA -0.074 4.265 4.340 -0.001 0.000 0.208 273 L C 2.662 179.540 176.870 0.013 0.000 1.077 273 L CA 2.252 57.090 54.840 -0.003 0.000 0.747 273 L CB -0.807 41.232 42.059 -0.033 0.000 0.896 273 L HN 0.341 nan 8.230 nan 0.000 0.432 274 A N -0.496 122.333 122.820 0.015 0.000 1.902 274 A HA -0.110 4.209 4.320 -0.001 0.000 0.217 274 A C 2.455 180.044 177.584 0.008 0.000 1.181 274 A CA 1.878 53.916 52.037 0.003 0.000 0.623 274 A CB -1.202 17.803 19.000 0.008 0.000 0.818 274 A HN 0.586 nan 8.150 nan 0.000 0.443 275 A N -1.698 121.149 122.820 0.045 0.000 1.902 275 A HA -0.111 4.208 4.320 -0.001 0.000 0.217 275 A C 2.139 179.720 177.584 -0.004 0.000 1.181 275 A CA 1.651 53.717 52.037 0.049 0.000 0.623 275 A CB -0.816 18.258 19.000 0.123 0.000 0.818 275 A HN 0.644 nan 8.150 nan 0.000 0.443 276 Y N 0.418 120.651 120.300 -0.112 0.000 2.097 276 Y HA -0.239 4.312 4.550 0.001 0.000 0.282 276 Y C 2.623 178.370 175.900 -0.255 0.000 1.152 276 Y CA 2.223 60.185 58.100 -0.230 0.000 1.136 276 Y CB -0.266 38.001 38.460 -0.322 0.000 0.975 276 Y HN 0.259 nan 8.280 nan 0.000 0.498 277 R N -0.196 120.256 120.500 -0.081 0.000 2.091 277 R HA -0.238 4.102 4.340 -0.001 0.000 0.238 277 R C 2.286 178.473 176.300 -0.189 0.000 1.136 277 R CA 1.925 57.945 56.100 -0.133 0.000 0.959 277 R CB -0.360 29.890 30.300 -0.083 0.000 0.856 277 R HN 0.483 nan 8.270 nan 0.000 0.437 278 E N 0.288 120.392 120.200 -0.160 0.000 2.072 278 E HA -0.111 4.238 4.350 -0.001 0.000 0.190 278 E C 1.885 178.354 176.600 -0.218 0.000 0.982 278 E CA 0.951 57.263 56.400 -0.147 0.000 0.803 278 E CB 0.010 29.659 29.700 -0.085 0.000 0.755 278 E HN 0.361 nan 8.360 nan 0.000 0.453 279 A N 1.496 124.125 122.820 -0.318 0.000 1.969 279 A HA -0.112 4.207 4.320 -0.001 0.000 0.218 279 A C 2.222 179.433 177.584 -0.622 0.000 1.169 279 A CA 1.306 53.096 52.037 -0.410 0.000 0.635 279 A CB -0.839 17.905 19.000 -0.426 0.000 0.810 279 A HN 0.549 nan 8.150 nan 0.000 0.445 280 I N -3.428 116.680 120.570 -0.770 0.000 2.676 280 I HA 0.333 4.502 4.170 -0.001 0.000 0.259 280 I C 1.194 177.128 176.117 -0.306 0.000 1.194 280 I CA 0.473 61.370 61.300 -0.672 0.000 1.473 280 I CB -1.063 36.566 38.000 -0.618 0.000 1.096 280 I HN 0.463 nan 8.210 nan 0.000 0.443 281 G N 1.147 109.804 108.800 -0.239 0.000 2.782 281 G HA2 -0.040 3.919 3.960 -0.001 0.000 0.228 281 G HA3 -0.040 3.919 3.960 -0.001 0.000 0.228 281 G C -0.057 174.783 174.900 -0.101 0.000 1.372 281 G CA -0.315 44.703 45.100 -0.136 0.000 0.862 281 G HN 0.894 nan 8.290 nan 0.000 0.547 282 A N 0.000 122.780 122.820 -0.067 0.000 2.254 282 A HA 0.000 4.319 4.320 -0.001 0.000 0.244 282 A CA 0.000 52.007 52.037 -0.050 0.000 0.836 282 A CB 0.000 18.978 19.000 -0.037 0.000 0.831 282 A HN 0.000 nan 8.150 nan 0.000 0.486