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 3m1b_1_A DATA FIRST_RESID 5 DATA SEQUENCE LSLLYHLTAV SSPAPGTPAF WVSGWLGPQQ YLSYNSLRGE AEPCGAWVWE DATA SEQUENCE NQVSWYWEKE TTDLRIKEKL FLEAFKALGG KGPYTLQGLL GcELGPDNTS DATA SEQUENCE VPTAKFALNG EEFMNFDLKQ GTWGGDWPEA LAISQRWQQQ DKAANKELTF DATA SEQUENCE LLFScPHRLR EHLERGRGNL EWKEPPSMRL KARPSSPGFS VLTcSAFSFY DATA SEQUENCE PPELQLRFLR NGLAAGTGQG DFGPNSDGSF HASSSLTVKS GDEHHYCcIV DATA SEQUENCE QHAGLAQPLR VEL 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 5 L HA 0.000 nan 4.340 nan 0.000 0.249 5 L C 0.000 176.907 176.870 0.062 0.000 1.165 5 L CA 0.000 54.877 54.840 0.061 0.000 0.813 5 L CB 0.000 42.116 42.059 0.095 0.000 0.961 6 S N 0.473 116.213 115.700 0.068 0.000 2.751 6 S HA 0.985 5.454 4.470 -0.002 0.000 0.310 6 S C -0.838 173.803 174.600 0.067 0.000 1.128 6 S CA -0.414 57.819 58.200 0.055 0.000 0.931 6 S CB 1.799 65.023 63.200 0.041 0.000 1.177 6 S HN 2.362 nan 8.310 nan 0.000 0.530 7 L N 0.975 122.224 121.223 0.042 0.000 2.280 7 L HA 0.744 5.082 4.340 -0.002 0.000 0.287 7 L C -1.594 175.280 176.870 0.007 0.000 1.023 7 L CA -0.542 54.314 54.840 0.025 0.000 0.819 7 L CB 0.334 42.387 42.059 -0.009 0.000 1.212 7 L HN 0.786 nan 8.230 nan 0.000 0.420 8 L N 5.311 126.539 121.223 0.009 0.000 2.422 8 L HA 0.501 4.840 4.340 -0.002 0.000 0.264 8 L C -1.463 175.405 176.870 -0.002 0.000 0.984 8 L CA -0.580 54.279 54.840 0.031 0.000 0.819 8 L CB 2.347 44.458 42.059 0.087 0.000 1.330 8 L HN 0.464 nan 8.230 nan 0.000 0.410 9 Y N 1.044 121.473 120.300 0.214 0.000 2.335 9 Y HA 0.385 4.933 4.550 -0.002 0.000 0.338 9 Y C -0.019 175.959 175.900 0.130 0.000 0.977 9 Y CA -0.615 57.617 58.100 0.220 0.000 1.114 9 Y CB 1.264 39.817 38.460 0.156 0.000 1.182 9 Y HN 0.380 nan 8.280 nan 0.000 0.463 10 H N 5.447 124.645 119.070 0.213 0.000 2.594 10 H HA 0.423 4.978 4.556 -0.002 0.000 0.304 10 H C -1.225 174.069 175.328 -0.056 0.000 1.068 10 H CA -0.643 55.444 56.048 0.065 0.000 1.308 10 H CB 0.939 30.737 29.762 0.060 0.000 1.409 10 H HN 0.449 nan 8.280 nan 0.000 0.460 11 L N 2.937 124.139 121.223 -0.035 0.000 2.386 11 L HA 0.438 4.777 4.340 -0.002 0.000 0.271 11 L C 0.042 176.802 176.870 -0.182 0.000 0.993 11 L CA -0.549 54.131 54.840 -0.266 0.000 0.819 11 L CB 2.080 43.976 42.059 -0.272 0.000 1.294 11 L HN 0.496 nan 8.230 nan 0.000 0.414 12 T N 1.088 115.338 114.554 -0.506 0.000 2.991 12 T HA 0.840 5.189 4.350 -0.002 0.000 0.303 12 T C -0.802 173.779 174.700 -0.197 0.000 1.015 12 T CA -0.652 61.252 62.100 -0.328 0.000 1.007 12 T CB 1.886 70.389 68.868 -0.607 0.000 1.034 12 T HN 0.781 nan 8.240 nan 0.000 0.446 13 A N 2.472 125.514 122.820 0.371 0.000 2.371 13 A HA 0.927 5.246 4.320 -0.002 0.000 0.311 13 A C -0.300 177.687 177.584 0.672 0.000 1.068 13 A CA -0.882 51.540 52.037 0.641 0.000 0.744 13 A CB 1.187 20.707 19.000 0.867 0.000 1.239 13 A HN 1.193 nan 8.150 nan 0.000 0.435 14 V N 0.736 121.063 119.914 0.689 0.000 2.735 14 V HA 0.693 4.812 4.120 -0.002 0.000 0.310 14 V C 0.888 177.139 176.094 0.261 0.000 1.061 14 V CA 0.193 62.766 62.300 0.455 0.000 0.913 14 V CB 1.217 33.250 31.823 0.351 0.000 1.005 14 V HN 1.366 nan 8.190 nan 0.000 0.428 15 S N 2.342 117.876 115.700 -0.278 0.000 2.406 15 S HA -0.004 4.465 4.470 -0.002 0.000 0.228 15 S C 0.937 175.470 174.600 -0.111 0.000 1.020 15 S CA 1.007 58.888 58.200 -0.532 0.000 0.965 15 S CB -0.273 62.519 63.200 -0.681 0.000 0.798 15 S HN 1.054 nan 8.310 nan 0.000 0.488 16 S N 3.209 118.883 115.700 -0.042 0.000 2.139 16 S HA 0.413 4.881 4.470 -0.002 0.000 0.183 16 S C -2.504 172.118 174.600 0.037 0.000 1.473 16 S CA -1.157 57.039 58.200 -0.006 0.000 1.263 16 S CB 0.813 63.986 63.200 -0.047 0.000 1.170 16 S HN 0.522 nan 8.310 nan 0.000 0.430 17 P HA 0.349 nan 4.420 nan 0.000 0.271 17 P C -0.159 177.156 177.300 0.026 0.000 1.233 17 P CA -0.329 62.814 63.100 0.072 0.000 0.789 17 P CB 0.521 32.283 31.700 0.103 0.000 0.951 18 A N 2.435 125.254 122.820 -0.001 0.000 2.386 18 A HA 0.388 4.707 4.320 -0.002 0.000 0.248 18 A C -1.940 175.633 177.584 -0.018 0.000 1.082 18 A CA -1.366 50.662 52.037 -0.015 0.000 0.789 18 A CB -1.106 17.876 19.000 -0.030 0.000 1.025 18 A HN 0.447 nan 8.150 nan 0.000 0.490 19 P HA 0.158 nan 4.420 nan 0.000 0.258 19 P C 0.655 177.938 177.300 -0.029 0.000 1.214 19 P CA 1.576 64.667 63.100 -0.016 0.000 0.872 19 P CB -0.013 31.680 31.700 -0.013 0.000 0.890 20 G N 1.860 110.640 108.800 -0.032 0.000 2.159 20 G HA2 -0.136 3.823 3.960 -0.002 0.000 0.170 20 G HA3 -0.136 3.823 3.960 -0.002 0.000 0.170 20 G C -0.032 174.819 174.900 -0.080 0.000 1.007 20 G CA -0.455 44.615 45.100 -0.050 0.000 0.672 20 G HN 0.533 nan 8.290 nan 0.000 0.507 21 T N 3.149 117.655 114.554 -0.080 0.000 2.797 21 T HA 0.594 4.943 4.350 -0.002 0.000 0.279 21 T C -2.474 172.168 174.700 -0.097 0.000 0.991 21 T CA -1.080 60.934 62.100 -0.143 0.000 0.979 21 T CB 2.568 71.350 68.868 -0.144 0.000 0.943 21 T HN 0.102 nan 8.240 nan 0.000 0.444 22 P HA 0.134 nan 4.420 nan 0.000 0.260 22 P C 0.528 177.949 177.300 0.202 0.000 1.207 22 P CA -0.078 63.030 63.100 0.013 0.000 0.780 22 P CB 0.382 32.064 31.700 -0.031 0.000 0.789 23 A N 4.083 127.073 122.820 0.284 0.000 2.131 23 A HA -0.058 4.261 4.320 -0.002 0.000 0.220 23 A C 0.614 178.587 177.584 0.647 0.000 1.158 23 A CA 1.053 53.331 52.037 0.402 0.000 0.665 23 A CB -0.803 18.400 19.000 0.338 0.000 0.795 23 A HN 0.603 nan 8.150 nan 0.000 0.460 24 F N -2.096 118.159 119.950 0.507 0.000 2.650 24 F HA 0.514 5.040 4.527 -0.002 0.000 0.310 24 F C -1.768 174.413 175.800 0.636 0.000 1.112 24 F CA -1.362 56.945 58.000 0.512 0.000 0.986 24 F CB 0.683 39.860 39.000 0.295 0.000 1.285 24 F HN 0.293 nan 8.300 nan 0.000 0.440 25 W N 5.027 125.898 121.300 -0.717 0.000 3.275 25 W HA 0.754 5.413 4.660 -0.002 0.000 0.306 25 W C -2.588 173.633 176.519 -0.498 0.000 1.259 25 W CA -1.240 55.812 57.345 -0.489 0.000 1.194 25 W CB 0.704 30.087 29.460 -0.130 0.000 1.375 25 W HN 0.425 nan 8.180 nan 0.000 0.564 26 V N 2.419 122.190 119.914 -0.239 0.000 3.001 26 V HA 0.831 4.950 4.120 -0.002 0.000 0.314 26 V C -0.333 175.769 176.094 0.014 0.000 1.099 26 V CA -0.970 61.196 62.300 -0.223 0.000 0.989 26 V CB 1.836 33.525 31.823 -0.223 0.000 1.040 26 V HN 0.729 nan 8.190 nan 0.000 0.434 27 S N 0.249 116.005 115.700 0.094 0.000 2.569 27 S HA 0.837 5.306 4.470 -0.002 0.000 0.280 27 S C -0.270 174.363 174.600 0.055 0.000 1.111 27 S CA -0.562 57.681 58.200 0.071 0.000 0.887 27 S CB 1.960 65.269 63.200 0.183 0.000 1.095 27 S HN 1.251 nan 8.310 nan 0.000 0.476 28 G N 0.539 109.070 108.800 -0.448 0.000 2.422 28 G HA2 0.586 4.545 3.960 -0.002 0.000 0.317 28 G HA3 0.586 4.545 3.960 -0.002 0.000 0.317 28 G C -1.690 172.601 174.900 -1.016 0.000 1.210 28 G CA -0.719 43.843 45.100 -0.896 0.000 0.930 28 G HN 0.568 nan 8.290 nan 0.000 0.468 29 W N 2.445 123.614 121.300 -0.218 0.000 2.619 29 W HA 0.407 5.066 4.660 -0.003 0.000 0.327 29 W C -0.614 176.032 176.519 0.211 0.000 1.027 29 W CA -0.983 56.396 57.345 0.058 0.000 1.233 29 W CB 2.049 31.544 29.460 0.058 0.000 1.370 29 W HN 0.118 nan 8.180 nan 0.000 0.453 30 L N 4.792 126.216 121.223 0.335 0.000 2.375 30 L HA 0.341 4.680 4.340 -0.002 0.000 0.276 30 L C 1.202 178.227 176.870 0.257 0.000 1.162 30 L CA 0.759 55.672 54.840 0.123 0.000 0.991 30 L CB -0.750 41.198 42.059 -0.186 0.000 1.315 30 L HN 0.838 nan 8.230 nan 0.000 0.431 31 G N 5.574 114.527 108.800 0.255 0.000 2.591 31 G HA2 -0.290 3.668 3.960 -0.002 0.000 0.298 31 G HA3 -0.290 3.668 3.960 -0.002 0.000 0.298 31 G C -1.566 173.559 174.900 0.376 0.000 1.195 31 G CA 0.215 45.467 45.100 0.253 0.000 0.989 31 G HN 0.473 nan 8.290 nan 0.000 0.551 32 P HA 0.174 nan 4.420 nan 0.000 0.255 32 P C 0.204 178.001 177.300 0.829 0.000 1.357 32 P CA 0.838 64.248 63.100 0.516 0.000 0.839 32 P CB 0.361 32.276 31.700 0.357 0.000 1.356 33 Q N 0.138 120.386 119.800 0.747 0.000 2.337 33 Q HA 0.292 4.631 4.340 -0.002 0.000 0.270 33 Q C -0.789 175.273 176.000 0.102 0.000 1.043 33 Q CA -0.617 55.492 55.803 0.510 0.000 0.794 33 Q CB 2.019 31.049 28.738 0.487 0.000 1.281 33 Q HN 0.018 nan 8.270 nan 0.000 0.446 34 Q N 2.030 121.576 119.800 -0.423 0.000 2.214 34 Q HA 0.237 4.576 4.340 -0.002 0.000 0.251 34 Q C -0.817 174.887 176.000 -0.493 0.000 0.936 34 Q CA -0.057 55.135 55.803 -1.019 0.000 0.894 34 Q CB 0.783 28.614 28.738 -1.511 0.000 1.252 34 Q HN 0.859 nan 8.270 nan 0.000 0.448 35 Y N 1.213 121.131 120.300 -0.636 0.000 2.772 35 Y HA 0.418 4.967 4.550 -0.002 0.000 0.287 35 Y C -1.173 174.555 175.900 -0.287 0.000 0.985 35 Y CA -0.622 57.175 58.100 -0.505 0.000 1.207 35 Y CB 0.504 38.349 38.460 -1.026 0.000 1.425 35 Y HN 0.367 nan 8.280 nan 0.000 0.587 36 L N 0.800 121.575 121.223 -0.746 0.000 2.482 36 L HA 0.816 5.155 4.340 -0.002 0.000 0.263 36 L C -1.153 175.520 176.870 -0.327 0.000 0.957 36 L CA -0.545 54.013 54.840 -0.470 0.000 0.836 36 L CB 2.301 44.128 42.059 -0.387 0.000 1.324 36 L HN 0.123 nan 8.230 nan 0.000 0.406 37 S N 2.672 118.264 115.700 -0.180 0.000 2.759 37 S HA 0.822 5.290 4.470 -0.002 0.000 0.310 37 S C -1.745 172.908 174.600 0.089 0.000 1.123 37 S CA -0.357 57.818 58.200 -0.041 0.000 0.959 37 S CB 1.520 64.693 63.200 -0.044 0.000 1.172 37 S HN 0.705 nan 8.310 nan 0.000 0.539 38 Y N 1.485 121.775 120.300 -0.017 0.000 2.365 38 Y HA 0.326 4.874 4.550 -0.002 0.000 0.324 38 Y C -1.093 174.849 175.900 0.070 0.000 1.330 38 Y CA -0.601 57.504 58.100 0.008 0.000 1.271 38 Y CB 0.209 38.676 38.460 0.011 0.000 1.306 38 Y HN 1.006 nan 8.280 nan 0.000 0.451 39 N N 0.533 119.129 118.700 -0.173 0.000 3.283 39 N HA 0.602 5.341 4.740 -0.002 0.000 0.338 39 N C -0.405 175.077 175.510 -0.048 0.000 1.517 39 N CA -0.115 52.952 53.050 0.029 0.000 0.733 39 N CB 1.400 39.895 38.487 0.013 0.000 1.797 39 N HN 0.362 nan 8.380 nan 0.000 0.637 40 S N -1.489 114.278 115.700 0.112 0.000 2.514 40 S HA 0.169 4.637 4.470 -0.002 0.000 0.223 40 S C 1.359 175.980 174.600 0.034 0.000 1.046 40 S CA -0.142 58.136 58.200 0.131 0.000 0.914 40 S CB -0.270 63.089 63.200 0.265 0.000 0.807 40 S HN 0.295 nan 8.310 nan 0.000 0.497 41 L N 2.144 123.372 121.223 0.009 0.000 1.994 41 L HA 0.184 4.522 4.340 -0.002 0.000 0.208 41 L C 2.847 179.687 176.870 -0.050 0.000 1.071 41 L CA 1.821 56.651 54.840 -0.018 0.000 0.745 41 L CB -1.122 40.916 42.059 -0.034 0.000 0.892 41 L HN 0.358 nan 8.230 nan 0.000 0.431 42 R N -1.003 119.442 120.500 -0.091 0.000 2.064 42 R HA 0.115 4.454 4.340 -0.002 0.000 0.221 42 R C 0.954 177.158 176.300 -0.160 0.000 1.136 42 R CA 0.870 56.902 56.100 -0.114 0.000 0.980 42 R CB -0.070 30.153 30.300 -0.128 0.000 0.876 42 R HN 0.437 nan 8.270 nan 0.000 0.437 43 G N 1.461 110.087 108.800 -0.289 0.000 2.225 43 G HA2 -0.283 3.676 3.960 -0.002 0.000 0.264 43 G HA3 -0.283 3.676 3.960 -0.002 0.000 0.264 43 G C -0.463 174.192 174.900 -0.409 0.000 1.060 43 G CA 0.721 45.556 45.100 -0.441 0.000 0.833 43 G HN 0.440 nan 8.290 nan 0.000 0.498 44 E N -0.346 119.616 120.200 -0.397 0.000 2.248 44 E HA 0.722 5.071 4.350 -0.002 0.000 0.267 44 E C 0.279 176.813 176.600 -0.109 0.000 0.877 44 E CA -0.095 56.205 56.400 -0.167 0.000 0.759 44 E CB 1.307 30.953 29.700 -0.091 0.000 1.182 44 E HN 1.000 nan 8.360 nan 0.000 0.418 45 A N 3.746 126.654 122.820 0.147 0.000 2.545 45 A HA 0.483 4.802 4.320 -0.002 0.000 0.297 45 A C -0.039 177.483 177.584 -0.103 0.000 1.340 45 A CA 0.489 52.651 52.037 0.209 0.000 1.016 45 A CB -0.827 18.352 19.000 0.298 0.000 1.122 45 A HN 0.620 nan 8.150 nan 0.000 0.537 46 E N 5.252 125.340 120.200 -0.187 0.000 2.101 46 E HA 0.553 4.902 4.350 -0.002 0.000 0.260 46 E C -2.818 173.519 176.600 -0.437 0.000 0.897 46 E CA -2.266 53.931 56.400 -0.339 0.000 0.744 46 E CB 0.305 29.868 29.700 -0.230 0.000 1.140 46 E HN 0.631 nan 8.360 nan 0.000 0.419 47 P HA 0.191 nan 4.420 nan 0.000 0.267 47 P C -0.211 176.887 177.300 -0.338 0.000 1.200 47 P CA -0.243 62.465 63.100 -0.654 0.000 0.772 47 P CB 0.596 31.706 31.700 -0.983 0.000 0.855 48 C N 0.794 119.970 119.300 -0.206 0.000 2.401 48 C HA 0.846 5.305 4.460 -0.002 0.000 0.356 48 C C 1.307 176.294 174.990 -0.006 0.000 1.192 48 C CA 0.679 59.614 59.018 -0.139 0.000 2.028 48 C CB 0.507 28.145 27.740 -0.170 0.000 2.344 48 C HN 1.008 nan 8.230 nan 0.000 0.525 49 G N 0.961 109.748 108.800 -0.022 0.000 2.575 49 G HA2 0.068 4.026 3.960 -0.002 0.000 0.267 49 G HA3 0.068 4.026 3.960 -0.002 0.000 0.267 49 G C 0.848 175.785 174.900 0.062 0.000 1.264 49 G CA 0.296 45.425 45.100 0.048 0.000 0.935 49 G HN 1.869 nan 8.290 nan 0.000 0.568 50 A N -1.177 121.674 122.820 0.052 0.000 2.259 50 A HA 0.182 4.501 4.320 -0.002 0.000 0.212 50 A C 1.628 179.042 177.584 -0.284 0.000 1.178 50 A CA 1.966 53.915 52.037 -0.146 0.000 0.734 50 A CB -0.599 18.203 19.000 -0.329 0.000 0.774 50 A HN 0.823 nan 8.150 nan 0.000 0.481 51 W N -2.224 119.069 121.300 -0.013 0.000 3.220 51 W HA 0.263 4.921 4.660 -0.003 0.000 0.328 51 W C 1.540 178.080 176.519 0.034 0.000 1.205 51 W CA -0.131 57.233 57.345 0.032 0.000 1.773 51 W CB -0.333 29.171 29.460 0.073 0.000 1.086 51 W HN 0.044 nan 8.180 nan 0.000 0.622 52 V N -0.849 119.079 119.914 0.024 0.000 2.358 52 V HA -0.221 3.898 4.120 -0.002 0.000 0.246 52 V C 0.851 176.737 176.094 -0.347 0.000 1.047 52 V CA 1.505 63.638 62.300 -0.279 0.000 1.035 52 V CB -0.482 31.013 31.823 -0.546 0.000 0.658 52 V HN 0.254 nan 8.190 nan 0.000 0.452 53 W N 0.271 121.562 121.300 -0.014 0.000 3.269 53 W HA 0.279 4.938 4.660 -0.003 0.000 0.413 53 W C 0.799 177.268 176.519 -0.083 0.000 1.057 53 W CA -0.518 56.794 57.345 -0.055 0.000 1.953 53 W CB 0.303 29.700 29.460 -0.104 0.000 1.053 53 W HN 0.143 nan 8.180 nan 0.000 0.753 54 E N 1.476 121.764 120.200 0.147 0.000 2.259 54 E HA 0.037 4.386 4.350 -0.002 0.000 0.281 54 E C 0.209 176.878 176.600 0.114 0.000 1.027 54 E CA -0.475 55.964 56.400 0.064 0.000 0.838 54 E CB 0.591 30.332 29.700 0.069 0.000 1.066 54 E HN -0.103 nan 8.360 nan 0.000 0.401 55 N N 4.144 122.879 118.700 0.059 0.000 2.374 55 N HA -0.095 4.644 4.740 -0.002 0.000 0.298 55 N C -0.200 175.328 175.510 0.030 0.000 1.273 55 N CA 0.470 53.551 53.050 0.051 0.000 1.093 55 N CB 0.064 38.559 38.487 0.013 0.000 1.486 55 N HN 0.454 nan 8.380 nan 0.000 0.488 56 Q N 0.662 120.502 119.800 0.067 0.000 2.396 56 Q HA 0.406 4.744 4.340 -0.002 0.000 0.221 56 Q C 0.446 176.400 176.000 -0.077 0.000 1.025 56 Q CA -0.209 55.604 55.803 0.017 0.000 0.946 56 Q CB 0.795 29.634 28.738 0.168 0.000 1.224 56 Q HN 0.398 nan 8.270 nan 0.000 0.539 57 V N 1.034 120.806 119.914 -0.237 0.000 3.110 57 V HA 0.487 4.606 4.120 -0.002 0.000 0.368 57 V C 1.097 176.953 176.094 -0.397 0.000 1.332 57 V CA 1.292 63.392 62.300 -0.334 0.000 1.287 57 V CB -1.307 30.161 31.823 -0.592 0.000 1.277 57 V HN 1.000 nan 8.190 nan 0.000 0.502 58 S N 0.730 116.369 115.700 -0.101 0.000 4.159 58 S HA -0.381 4.088 4.470 -0.002 0.000 0.538 58 S C 1.556 176.191 174.600 0.058 0.000 1.833 58 S CA 2.717 60.952 58.200 0.058 0.000 4.215 58 S CB -2.181 61.135 63.200 0.193 0.000 0.539 58 S HN 1.942 nan 8.310 nan 0.000 0.455 59 W N 0.832 122.220 121.300 0.146 0.000 2.387 59 W HA -0.051 4.608 4.660 -0.002 0.000 0.272 59 W C 1.887 178.498 176.519 0.153 0.000 1.224 59 W CA 1.667 59.095 57.345 0.138 0.000 1.210 59 W CB -1.389 28.134 29.460 0.107 0.000 1.125 59 W HN 0.839 nan 8.180 nan 0.000 0.572 60 Y N 0.491 120.275 120.300 -0.861 0.000 2.114 60 Y HA -0.293 4.255 4.550 -0.002 0.000 0.282 60 Y C 2.377 178.102 175.900 -0.292 0.000 1.165 60 Y CA 2.755 60.311 58.100 -0.907 0.000 1.148 60 Y CB -1.140 36.630 38.460 -1.150 0.000 0.972 60 Y HN -0.145 nan 8.280 nan 0.000 0.504 61 W N 0.875 121.980 121.300 -0.325 0.000 2.363 61 W HA -0.156 4.503 4.660 -0.002 0.000 0.296 61 W C 2.238 178.679 176.519 -0.129 0.000 1.212 61 W CA 1.301 58.470 57.345 -0.293 0.000 1.260 61 W CB -0.201 29.217 29.460 -0.070 0.000 1.131 61 W HN 0.142 nan 8.180 nan 0.000 0.530 62 E N -0.061 120.270 120.200 0.218 0.000 2.153 62 E HA -0.186 4.163 4.350 -0.002 0.000 0.194 62 E C 2.084 178.784 176.600 0.167 0.000 0.988 62 E CA 1.438 57.957 56.400 0.198 0.000 0.811 62 E CB -0.291 29.541 29.700 0.220 0.000 0.746 62 E HN -0.063 nan 8.360 nan 0.000 0.466 63 K N 0.496 120.991 120.400 0.158 0.000 2.103 63 K HA -0.098 4.221 4.320 -0.002 0.000 0.204 63 K C 1.817 178.459 176.600 0.071 0.000 1.052 63 K CA 1.031 57.423 56.287 0.176 0.000 0.945 63 K CB -0.195 32.517 32.500 0.354 0.000 0.722 63 K HN 0.287 nan 8.250 nan 0.000 0.443 64 E N -0.117 120.061 120.200 -0.037 0.000 2.031 64 E HA -0.147 4.202 4.350 -0.002 0.000 0.193 64 E C 2.163 178.784 176.600 0.035 0.000 0.994 64 E CA 1.970 58.374 56.400 0.008 0.000 0.800 64 E CB -0.695 29.043 29.700 0.063 0.000 0.752 64 E HN 0.537 nan 8.360 nan 0.000 0.447 65 T N 1.204 115.830 114.554 0.120 0.000 2.760 65 T HA -0.207 4.142 4.350 -0.002 0.000 0.269 65 T C 2.202 176.972 174.700 0.116 0.000 1.047 65 T CA 2.155 64.370 62.100 0.191 0.000 1.139 65 T CB -0.701 68.293 68.868 0.211 0.000 0.855 65 T HN 0.410 nan 8.240 nan 0.000 0.471 66 T N 0.493 115.089 114.554 0.071 0.000 2.770 66 T HA -0.083 4.265 4.350 -0.002 0.000 0.258 66 T C 1.686 176.358 174.700 -0.046 0.000 1.039 66 T CA 1.100 63.219 62.100 0.032 0.000 1.143 66 T CB -0.577 68.321 68.868 0.050 0.000 0.866 66 T HN 0.109 nan 8.240 nan 0.000 0.428 67 D N 1.316 121.678 120.400 -0.064 0.000 2.133 67 D HA -0.026 4.613 4.640 -0.002 0.000 0.195 67 D C 2.030 178.135 176.300 -0.324 0.000 0.997 67 D CA 0.809 54.701 54.000 -0.180 0.000 0.840 67 D CB -0.390 40.344 40.800 -0.111 0.000 0.947 67 D HN 0.340 nan 8.370 nan 0.000 0.452 68 L N -0.210 120.823 121.223 -0.317 0.000 2.156 68 L HA -0.035 4.303 4.340 -0.002 0.000 0.208 68 L C 2.466 179.140 176.870 -0.326 0.000 1.095 68 L CA 0.700 55.253 54.840 -0.479 0.000 0.770 68 L CB -0.032 41.495 42.059 -0.888 0.000 0.914 68 L HN -0.062 nan 8.230 nan 0.000 0.439 69 R N -0.190 120.231 120.500 -0.132 0.000 2.115 69 R HA -0.075 4.263 4.340 -0.002 0.000 0.226 69 R C 2.168 178.388 176.300 -0.135 0.000 1.100 69 R CA 1.011 57.099 56.100 -0.020 0.000 0.980 69 R CB -0.191 30.152 30.300 0.071 0.000 0.875 69 R HN 0.292 nan 8.270 nan 0.000 0.445 70 I N 0.757 121.220 120.570 -0.177 0.000 2.113 70 I HA -0.295 3.873 4.170 -0.002 0.000 0.238 70 I C 2.017 177.960 176.117 -0.291 0.000 1.070 70 I CA 1.432 62.608 61.300 -0.208 0.000 1.332 70 I CB -0.229 37.647 38.000 -0.207 0.000 1.044 70 I HN -0.060 nan 8.210 nan 0.000 0.402 71 K N 0.751 120.926 120.400 -0.375 0.000 2.074 71 K HA -0.256 4.063 4.320 -0.002 0.000 0.209 71 K C 1.953 178.219 176.600 -0.557 0.000 1.048 71 K CA 1.571 57.593 56.287 -0.442 0.000 0.926 71 K CB -0.333 31.868 32.500 -0.498 0.000 0.713 71 K HN 0.317 nan 8.250 nan 0.000 0.444 72 E N 0.623 120.424 120.200 -0.666 0.000 2.095 72 E HA -0.338 4.011 4.350 -0.002 0.000 0.212 72 E C 1.937 178.191 176.600 -0.577 0.000 1.044 72 E CA 2.149 57.964 56.400 -0.975 0.000 0.857 72 E CB 0.062 29.517 29.700 -0.409 0.000 0.764 72 E HN 0.009 nan 8.360 nan 0.000 0.462 73 K N -0.199 120.016 120.400 -0.309 0.000 2.057 73 K HA -0.082 4.237 4.320 -0.002 0.000 0.206 73 K C 2.210 178.726 176.600 -0.140 0.000 1.050 73 K CA 1.174 57.352 56.287 -0.182 0.000 0.935 73 K CB -0.642 31.784 32.500 -0.123 0.000 0.715 73 K HN 0.261 nan 8.250 nan 0.000 0.439 74 L N -0.951 120.181 121.223 -0.152 0.000 1.990 74 L HA -0.149 4.189 4.340 -0.002 0.000 0.213 74 L C 2.307 179.270 176.870 0.155 0.000 1.072 74 L CA 1.775 56.581 54.840 -0.056 0.000 0.755 74 L CB -0.541 41.312 42.059 -0.344 0.000 0.889 74 L HN 0.196 nan 8.230 nan 0.000 0.432 75 F N -0.484 119.343 119.950 -0.206 0.000 2.333 75 F HA -0.180 4.346 4.527 -0.002 0.000 0.300 75 F C 2.075 177.589 175.800 -0.478 0.000 1.083 75 F CA 1.143 58.998 58.000 -0.242 0.000 1.395 75 F CB -0.404 38.444 39.000 -0.254 0.000 1.056 75 F HN 0.001 nan 8.300 nan 0.000 0.529 76 L N -1.409 119.684 121.223 -0.218 0.000 2.357 76 L HA 0.001 4.340 4.340 -0.002 0.000 0.211 76 L C 2.188 178.937 176.870 -0.201 0.000 1.075 76 L CA 0.493 55.182 54.840 -0.253 0.000 0.830 76 L CB -0.347 41.657 42.059 -0.091 0.000 0.996 76 L HN -0.104 nan 8.230 nan 0.000 0.467 77 E N 0.973 121.099 120.200 -0.123 0.000 2.268 77 E HA -0.147 4.201 4.350 -0.002 0.000 0.195 77 E C 2.086 178.617 176.600 -0.114 0.000 0.995 77 E CA 1.119 57.480 56.400 -0.064 0.000 0.836 77 E CB 0.079 29.773 29.700 -0.010 0.000 0.763 77 E HN 0.362 nan 8.360 nan 0.000 0.491 78 A N 0.087 122.765 122.820 -0.237 0.000 1.902 78 A HA -0.140 4.179 4.320 -0.002 0.000 0.217 78 A C 2.000 179.449 177.584 -0.224 0.000 1.181 78 A CA 1.334 53.156 52.037 -0.358 0.000 0.623 78 A CB -1.017 17.663 19.000 -0.533 0.000 0.818 78 A HN 0.452 nan 8.150 nan 0.000 0.443 79 F N -0.500 119.388 119.950 -0.102 0.000 2.408 79 F HA -0.140 4.385 4.527 -0.002 0.000 0.300 79 F C 2.237 177.985 175.800 -0.087 0.000 1.090 79 F CA 1.033 58.975 58.000 -0.095 0.000 1.427 79 F CB -0.025 38.977 39.000 0.002 0.000 1.070 79 F HN 0.100 nan 8.300 nan 0.000 0.549 80 K N 0.666 121.109 120.400 0.073 0.000 2.228 80 K HA 0.032 4.351 4.320 -0.002 0.000 0.202 80 K C 2.093 178.676 176.600 -0.029 0.000 1.051 80 K CA 0.818 57.120 56.287 0.025 0.000 0.960 80 K CB -0.376 32.132 32.500 0.013 0.000 0.743 80 K HN 0.122 nan 8.250 nan 0.000 0.458 81 A N -0.090 122.679 122.820 -0.085 0.000 2.067 81 A HA -0.010 4.309 4.320 -0.002 0.000 0.219 81 A C 0.276 177.790 177.584 -0.118 0.000 1.158 81 A CA 0.782 52.744 52.037 -0.124 0.000 0.661 81 A CB -0.098 18.769 19.000 -0.221 0.000 0.801 81 A HN 0.124 nan 8.150 nan 0.000 0.452 82 L N 0.204 121.355 121.223 -0.120 0.000 2.272 82 L HA 0.475 4.813 4.340 -0.002 0.000 0.284 82 L C 1.162 177.973 176.870 -0.099 0.000 1.045 82 L CA 0.278 55.010 54.840 -0.180 0.000 0.842 82 L CB 1.251 43.075 42.059 -0.393 0.000 1.224 82 L HN 0.138 nan 8.230 nan 0.000 0.430 83 G N 2.388 111.157 108.800 -0.051 0.000 3.383 83 G HA2 0.278 4.236 3.960 -0.002 0.000 0.251 83 G HA3 0.278 4.236 3.960 -0.002 0.000 0.251 83 G C 0.726 175.657 174.900 0.051 0.000 1.203 83 G CA 0.180 45.284 45.100 0.007 0.000 0.852 83 G HN 0.688 nan 8.290 nan 0.000 0.531 84 G N -0.658 108.201 108.800 0.098 0.000 2.631 84 G HA2 0.389 4.348 3.960 -0.002 0.000 0.271 84 G HA3 0.389 4.348 3.960 -0.002 0.000 0.271 84 G C 1.107 176.140 174.900 0.222 0.000 1.302 84 G CA 0.354 45.588 45.100 0.224 0.000 1.002 84 G HN 0.446 nan 8.290 nan 0.000 0.519 85 K N -1.014 119.445 120.400 0.099 0.000 2.365 85 K HA 0.449 4.768 4.320 -0.002 0.000 0.197 85 K C 1.652 178.154 176.600 -0.163 0.000 1.042 85 K CA 1.467 57.736 56.287 -0.030 0.000 0.987 85 K CB -0.937 31.529 32.500 -0.057 0.000 0.779 85 K HN 2.510 nan 8.250 nan 0.000 0.484 86 G N 0.913 109.437 108.800 -0.459 0.000 2.804 86 G HA2 -0.144 3.815 3.960 -0.002 0.000 0.230 86 G HA3 -0.144 3.815 3.960 -0.002 0.000 0.230 86 G C -1.992 172.576 174.900 -0.554 0.000 1.386 86 G CA -0.229 44.357 45.100 -0.856 0.000 0.875 86 G HN 0.570 nan 8.290 nan 0.000 0.557 87 P HA 0.494 nan 4.420 nan 0.000 0.273 87 P C -0.916 175.997 177.300 -0.645 0.000 1.250 87 P CA 0.060 62.889 63.100 -0.451 0.000 0.793 87 P CB 0.379 31.941 31.700 -0.231 0.000 1.011 88 Y N -1.583 118.575 120.300 -0.237 0.000 2.499 88 Y HA 0.429 4.978 4.550 -0.002 0.000 0.347 88 Y C 0.353 176.175 175.900 -0.130 0.000 0.987 88 Y CA -0.529 57.438 58.100 -0.222 0.000 1.044 88 Y CB 2.574 40.841 38.460 -0.322 0.000 1.245 88 Y HN 0.149 nan 8.280 nan 0.000 0.461 89 T N 3.945 118.621 114.554 0.203 0.000 2.890 89 T HA 0.426 4.774 4.350 -0.002 0.000 0.295 89 T C -1.742 173.085 174.700 0.211 0.000 0.993 89 T CA -0.474 61.751 62.100 0.208 0.000 0.979 89 T CB 0.727 69.680 68.868 0.143 0.000 0.967 89 T HN 0.390 nan 8.240 nan 0.000 0.441 90 L N 4.282 125.680 121.223 0.293 0.000 2.343 90 L HA 0.563 4.902 4.340 -0.002 0.000 0.278 90 L C -0.664 176.361 176.870 0.259 0.000 0.996 90 L CA -0.156 54.807 54.840 0.205 0.000 0.831 90 L CB 1.443 43.577 42.059 0.124 0.000 1.232 90 L HN 0.556 nan 8.230 nan 0.000 0.413 91 Q N 3.248 123.203 119.800 0.260 0.000 2.266 91 Q HA 0.798 5.137 4.340 -0.002 0.000 0.261 91 Q C -0.495 175.755 176.000 0.417 0.000 0.985 91 Q CA -0.830 55.146 55.803 0.288 0.000 0.873 91 Q CB 2.270 31.110 28.738 0.170 0.000 1.306 91 Q HN 0.888 nan 8.270 nan 0.000 0.447 92 G N 1.172 110.214 108.800 0.403 0.000 2.617 92 G HA2 0.589 4.547 3.960 -0.002 0.000 0.306 92 G HA3 0.589 4.547 3.960 -0.002 0.000 0.306 92 G C -1.921 172.988 174.900 0.014 0.000 1.360 92 G CA -0.367 44.935 45.100 0.337 0.000 0.983 92 G HN 0.361 nan 8.290 nan 0.000 0.496 93 L N 2.468 123.566 121.223 -0.208 0.000 2.415 93 L HA 0.694 5.033 4.340 -0.002 0.000 0.268 93 L C -1.364 175.421 176.870 -0.143 0.000 0.984 93 L CA -0.642 54.089 54.840 -0.181 0.000 0.853 93 L CB 1.357 43.291 42.059 -0.208 0.000 1.215 93 L HN 0.351 nan 8.230 nan 0.000 0.419 94 L N 3.538 124.786 121.223 0.042 0.000 2.301 94 L HA 1.071 5.410 4.340 -0.002 0.000 0.264 94 L C 0.461 177.491 176.870 0.266 0.000 1.016 94 L CA -0.287 54.660 54.840 0.178 0.000 0.821 94 L CB 1.713 43.959 42.059 0.313 0.000 1.346 94 L HN 0.702 nan 8.230 nan 0.000 0.429 95 G N -0.378 108.569 108.800 0.245 0.000 2.369 95 G HA2 0.450 4.408 3.960 -0.002 0.000 0.295 95 G HA3 0.450 4.408 3.960 -0.002 0.000 0.295 95 G C -1.471 173.469 174.900 0.067 0.000 1.298 95 G CA -0.289 44.910 45.100 0.165 0.000 0.940 95 G HN 1.359 nan 8.290 nan 0.000 0.536 96 c N -0.895 117.724 118.600 0.031 0.000 3.283 96 c HA 0.871 5.440 4.570 -0.002 0.000 0.359 96 c C -0.939 173.157 174.090 0.009 0.000 1.160 96 c CA -0.407 55.929 56.329 0.012 0.000 1.232 96 c CB 0.986 43.490 42.510 -0.011 0.000 1.571 96 c HN 1.520 nan 8.230 nan 0.000 0.522 97 E N 2.948 123.154 120.200 0.011 0.000 2.222 97 E HA 0.688 5.036 4.350 -0.002 0.000 0.267 97 E C -1.226 175.378 176.600 0.008 0.000 0.884 97 E CA -0.832 55.576 56.400 0.012 0.000 0.764 97 E CB 1.609 31.320 29.700 0.019 0.000 1.169 97 E HN 0.739 nan 8.360 nan 0.000 0.413 98 L N 3.401 124.629 121.223 0.007 0.000 2.361 98 L HA 0.295 4.634 4.340 -0.002 0.000 0.278 98 L C 0.899 177.773 176.870 0.007 0.000 1.113 98 L CA -0.055 54.788 54.840 0.005 0.000 0.849 98 L CB 0.646 42.706 42.059 0.003 0.000 1.155 98 L HN 0.885 nan 8.230 nan 0.000 0.452 99 G N 3.769 112.572 108.800 0.005 0.000 2.829 99 G HA2 0.348 4.306 3.960 -0.002 0.000 0.173 99 G HA3 0.348 4.306 3.960 -0.002 0.000 0.173 99 G C -1.690 173.212 174.900 0.004 0.000 1.476 99 G CA -0.143 44.959 45.100 0.004 0.000 1.072 99 G HN 0.529 nan 8.290 nan 0.000 0.577 100 P HA 0.160 nan 4.420 nan 0.000 0.209 100 P C 0.214 177.515 177.300 0.001 0.000 1.185 100 P CA 0.410 63.510 63.100 0.001 0.000 0.902 100 P CB 0.185 31.885 31.700 -0.000 0.000 0.750 101 D N 0.384 120.784 120.400 0.000 0.000 2.941 101 D HA 0.182 4.820 4.640 -0.002 0.000 0.236 101 D C 1.172 177.473 176.300 0.001 0.000 1.147 101 D CA 1.249 55.250 54.000 0.000 0.000 0.975 101 D CB -1.665 39.134 40.800 -0.001 0.000 1.162 101 D HN 0.369 nan 8.370 nan 0.000 0.444 102 N N -1.059 117.642 118.700 0.003 0.000 2.922 102 N HA -0.289 4.449 4.740 -0.002 0.000 0.231 102 N C 1.070 176.583 175.510 0.004 0.000 0.889 102 N CA 2.034 55.087 53.050 0.004 0.000 1.027 102 N CB -2.007 36.483 38.487 0.005 0.000 1.059 102 N HN 0.486 nan 8.380 nan 0.000 0.613 103 T N -2.700 111.855 114.554 0.003 0.000 2.793 103 T HA 0.617 4.965 4.350 -0.002 0.000 0.299 103 T C 0.677 175.378 174.700 0.002 0.000 1.038 103 T CA 0.477 62.578 62.100 0.002 0.000 0.948 103 T CB 1.239 70.107 68.868 -0.000 0.000 1.231 103 T HN 1.885 nan 8.240 nan 0.000 0.538 104 S N -1.306 114.394 115.700 0.001 0.000 2.671 104 S HA 0.652 5.120 4.470 -0.002 0.000 0.299 104 S C -0.996 173.605 174.600 0.002 0.000 1.116 104 S CA -0.980 57.220 58.200 0.001 0.000 0.912 104 S CB 1.482 64.681 63.200 -0.003 0.000 1.130 104 S HN 0.811 nan 8.310 nan 0.000 0.501 105 V N 1.358 121.275 119.914 0.005 0.000 2.284 105 V HA 0.441 4.560 4.120 -0.002 0.000 0.274 105 V C -2.775 173.328 176.094 0.016 0.000 1.023 105 V CA -1.881 60.425 62.300 0.009 0.000 0.808 105 V CB 0.159 31.986 31.823 0.007 0.000 1.035 105 V HN 0.730 nan 8.190 nan 0.000 0.445 106 P HA 0.258 nan 4.420 nan 0.000 0.268 106 P C -0.103 177.229 177.300 0.054 0.000 1.204 106 P CA 0.385 63.511 63.100 0.043 0.000 0.768 106 P CB 0.451 32.187 31.700 0.060 0.000 0.842 107 T N 1.972 116.563 114.554 0.062 0.000 3.068 107 T HA 0.564 4.913 4.350 -0.002 0.000 0.364 107 T C -0.482 174.250 174.700 0.053 0.000 1.161 107 T CA -0.412 61.718 62.100 0.049 0.000 1.155 107 T CB 0.705 69.585 68.868 0.021 0.000 1.060 107 T HN 0.311 nan 8.240 nan 0.000 0.513 108 A N 4.021 126.892 122.820 0.085 0.000 2.316 108 A HA 0.737 5.056 4.320 -0.002 0.000 0.324 108 A C -0.117 177.412 177.584 -0.091 0.000 1.375 108 A CA -0.693 51.381 52.037 0.061 0.000 0.882 108 A CB 0.448 19.637 19.000 0.315 0.000 1.152 108 A HN 0.384 nan 8.150 nan 0.000 0.512 109 K N 1.450 121.572 120.400 -0.464 0.000 2.375 109 K HA 0.733 5.052 4.320 -0.002 0.000 0.249 109 K C -1.623 174.527 176.600 -0.749 0.000 0.942 109 K CA -0.272 55.785 56.287 -0.383 0.000 0.806 109 K CB 1.988 34.404 32.500 -0.140 0.000 1.227 109 K HN 0.533 nan 8.250 nan 0.000 0.430 110 F N 0.165 120.237 119.950 0.203 0.000 2.574 110 F HA 0.560 5.086 4.527 -0.002 0.000 0.313 110 F C -0.179 175.919 175.800 0.497 0.000 1.130 110 F CA -1.014 57.167 58.000 0.301 0.000 0.936 110 F CB 2.181 41.299 39.000 0.196 0.000 1.219 110 F HN 0.467 nan 8.300 nan 0.000 0.445 111 A N 2.966 126.138 122.820 0.587 0.000 2.355 111 A HA 0.847 5.166 4.320 -0.002 0.000 0.317 111 A C -1.941 175.629 177.584 -0.023 0.000 1.094 111 A CA -0.696 51.532 52.037 0.318 0.000 0.764 111 A CB 1.562 20.663 19.000 0.168 0.000 1.230 111 A HN 0.705 nan 8.150 nan 0.000 0.448 112 L N 2.358 123.202 121.223 -0.632 0.000 2.313 112 L HA 0.480 4.819 4.340 -0.002 0.000 0.283 112 L C 0.008 176.770 176.870 -0.180 0.000 1.013 112 L CA 0.008 54.474 54.840 -0.623 0.000 0.816 112 L CB 0.512 41.796 42.059 -1.291 0.000 1.236 112 L HN 0.752 nan 8.230 nan 0.000 0.419 113 N N 4.327 123.008 118.700 -0.032 0.000 2.714 113 N HA -0.216 4.523 4.740 -0.002 0.000 0.252 113 N C 0.865 176.401 175.510 0.043 0.000 1.014 113 N CA 1.249 54.319 53.050 0.034 0.000 0.735 113 N CB -1.132 37.376 38.487 0.036 0.000 0.924 113 N HN 1.224 nan 8.380 nan 0.000 0.540 114 G N -0.342 108.488 108.800 0.049 0.000 2.273 114 G HA2 -0.297 3.661 3.960 -0.002 0.000 0.280 114 G HA3 -0.297 3.661 3.960 -0.002 0.000 0.280 114 G C -0.339 174.606 174.900 0.075 0.000 1.047 114 G CA 0.624 45.764 45.100 0.067 0.000 0.869 114 G HN 0.620 nan 8.290 nan 0.000 0.502 115 E N -0.232 120.011 120.200 0.071 0.000 2.373 115 E HA 0.277 4.626 4.350 -0.002 0.000 0.251 115 E C -0.017 176.636 176.600 0.088 0.000 0.923 115 E CA -0.691 55.776 56.400 0.112 0.000 0.798 115 E CB 1.217 31.064 29.700 0.246 0.000 1.303 115 E HN 0.467 nan 8.360 nan 0.000 0.412 116 E N 2.633 122.897 120.200 0.106 0.000 2.765 116 E HA -0.124 4.225 4.350 -0.002 0.000 0.256 116 E C -0.202 176.475 176.600 0.128 0.000 0.935 116 E CA 0.711 57.211 56.400 0.166 0.000 0.954 116 E CB 0.285 30.037 29.700 0.086 0.000 0.908 116 E HN 0.507 nan 8.360 nan 0.000 0.500 117 F N 3.086 122.961 119.950 -0.125 0.000 3.021 117 F HA 0.417 4.943 4.527 -0.002 0.000 0.376 117 F C -0.676 175.073 175.800 -0.084 0.000 1.075 117 F CA -0.707 57.118 58.000 -0.292 0.000 1.073 117 F CB 0.029 38.828 39.000 -0.334 0.000 1.243 117 F HN 0.277 nan 8.300 nan 0.000 0.540 118 M N 2.606 122.096 119.600 -0.182 0.000 2.277 118 M HA 0.314 4.793 4.480 -0.002 0.000 0.282 118 M C -1.555 174.942 176.300 0.328 0.000 1.074 118 M CA -0.521 54.730 55.300 -0.082 0.000 0.954 118 M CB 2.439 34.794 32.600 -0.407 0.000 1.672 118 M HN 0.226 nan 8.290 nan 0.000 0.471 119 N N 1.472 120.339 118.700 0.278 0.000 2.525 119 N HA 0.595 5.333 4.740 -0.002 0.000 0.288 119 N C -1.519 174.283 175.510 0.487 0.000 1.242 119 N CA -0.585 52.668 53.050 0.339 0.000 0.905 119 N CB 0.973 39.556 38.487 0.159 0.000 1.258 119 N HN 0.467 nan 8.380 nan 0.000 0.551 120 F N 0.274 120.363 119.950 0.231 0.000 2.366 120 F HA 0.287 4.813 4.527 -0.002 0.000 0.366 120 F C -0.498 175.277 175.800 -0.042 0.000 1.096 120 F CA -1.513 56.518 58.000 0.052 0.000 1.060 120 F CB 0.464 39.476 39.000 0.020 0.000 1.282 120 F HN 0.530 nan 8.300 nan 0.000 0.450 121 D N 5.204 125.376 120.400 -0.381 0.000 2.356 121 D HA 0.025 4.663 4.640 -0.002 0.000 0.272 121 D C 1.084 177.008 176.300 -0.627 0.000 1.337 121 D CA 0.409 54.186 54.000 -0.372 0.000 0.970 121 D CB 0.555 41.208 40.800 -0.246 0.000 1.092 121 D HN 0.574 nan 8.370 nan 0.000 0.516 122 L N 3.985 124.945 121.223 -0.439 0.000 2.131 122 L HA -0.115 4.224 4.340 -0.002 0.000 0.210 122 L C 2.688 179.401 176.870 -0.262 0.000 1.092 122 L CA 1.996 56.617 54.840 -0.364 0.000 0.759 122 L CB -0.738 41.233 42.059 -0.145 0.000 0.903 122 L HN 0.552 nan 8.230 nan 0.000 0.435 123 K N -0.018 120.263 120.400 -0.199 0.000 2.362 123 K HA -0.176 4.143 4.320 -0.002 0.000 0.202 123 K C 1.592 178.105 176.600 -0.145 0.000 1.045 123 K CA 1.917 58.121 56.287 -0.139 0.000 0.936 123 K CB -0.717 31.720 32.500 -0.105 0.000 0.747 123 K HN 0.789 nan 8.250 nan 0.000 0.467 124 Q N -3.431 116.245 119.800 -0.207 0.000 1.988 124 Q HA 0.269 4.607 4.340 -0.002 0.000 0.202 124 Q C 0.660 176.518 176.000 -0.237 0.000 0.760 124 Q CA 0.046 55.743 55.803 -0.176 0.000 0.940 124 Q CB -0.092 28.566 28.738 -0.132 0.000 1.214 124 Q HN 0.656 nan 8.270 nan 0.000 0.432 125 G N 1.361 109.913 108.800 -0.413 0.000 2.415 125 G HA2 -0.185 3.773 3.960 -0.002 0.000 0.283 125 G HA3 -0.185 3.773 3.960 -0.002 0.000 0.283 125 G C -0.316 174.266 174.900 -0.531 0.000 1.014 125 G CA 0.720 45.480 45.100 -0.567 0.000 1.323 125 G HN 0.367 nan 8.290 nan 0.000 0.502 126 T N 0.640 114.705 114.554 -0.816 0.000 2.889 126 T HA 0.545 4.893 4.350 -0.002 0.000 0.315 126 T C -0.368 174.199 174.700 -0.223 0.000 1.291 126 T CA -0.921 60.996 62.100 -0.306 0.000 1.028 126 T CB 1.458 70.253 68.868 -0.122 0.000 1.235 126 T HN 0.393 nan 8.240 nan 0.000 0.491 127 W N 1.197 122.675 121.300 0.296 0.000 2.313 127 W HA 0.618 5.277 4.660 -0.002 0.000 0.328 127 W C 0.587 177.141 176.519 0.058 0.000 1.197 127 W CA -0.354 57.163 57.345 0.286 0.000 1.235 127 W CB 1.589 31.210 29.460 0.268 0.000 1.158 127 W HN 0.940 nan 8.180 nan 0.000 0.578 128 G N 0.426 109.363 108.800 0.228 0.000 2.687 128 G HA2 0.634 4.593 3.960 -0.002 0.000 0.301 128 G HA3 0.634 4.593 3.960 -0.002 0.000 0.301 128 G C -1.070 173.814 174.900 -0.026 0.000 1.416 128 G CA -0.579 44.561 45.100 0.066 0.000 1.005 128 G HN 0.639 nan 8.290 nan 0.000 0.509 129 G N 1.209 109.977 108.800 -0.054 0.000 2.387 129 G HA2 0.442 4.400 3.960 -0.002 0.000 0.309 129 G HA3 0.442 4.400 3.960 -0.002 0.000 0.309 129 G C -0.193 174.687 174.900 -0.033 0.000 1.641 129 G CA 0.079 45.118 45.100 -0.101 0.000 0.904 129 G HN 0.699 nan 8.290 nan 0.000 0.661 130 D N -0.142 120.239 120.400 -0.031 0.000 2.349 130 D HA 0.037 4.675 4.640 -0.002 0.000 0.224 130 D C 0.462 176.881 176.300 0.198 0.000 1.029 130 D CA -0.233 53.801 54.000 0.057 0.000 0.879 130 D CB 0.369 41.194 40.800 0.042 0.000 0.906 130 D HN 0.283 nan 8.370 nan 0.000 0.528 131 W N 1.149 122.481 121.300 0.054 0.000 2.079 131 W HA 0.204 4.862 4.660 -0.003 0.000 0.354 131 W C -1.415 175.122 176.519 0.030 0.000 1.302 131 W CA -2.240 55.139 57.345 0.057 0.000 1.281 131 W CB -0.358 29.166 29.460 0.107 0.000 1.165 131 W HN -0.074 nan 8.180 nan 0.000 0.603 132 P HA -0.195 nan 4.420 nan 0.000 0.216 132 P C 1.364 178.716 177.300 0.087 0.000 1.153 132 P CA 2.261 65.420 63.100 0.099 0.000 0.848 132 P CB 0.219 31.934 31.700 0.026 0.000 0.787 133 E N 0.567 120.845 120.200 0.129 0.000 2.047 133 E HA -0.108 4.241 4.350 -0.002 0.000 0.191 133 E C 1.688 178.332 176.600 0.073 0.000 0.987 133 E CA 1.387 57.838 56.400 0.085 0.000 0.799 133 E CB -1.323 28.438 29.700 0.102 0.000 0.752 133 E HN 0.153 nan 8.360 nan 0.000 0.449 134 A N 0.958 123.891 122.820 0.187 0.000 2.223 134 A HA 0.189 4.507 4.320 -0.002 0.000 0.222 134 A C 1.406 178.944 177.584 -0.077 0.000 1.317 134 A CA 0.261 52.258 52.037 -0.067 0.000 0.985 134 A CB -0.655 18.256 19.000 -0.149 0.000 0.858 134 A HN 0.192 nan 8.150 nan 0.000 0.496 135 L N -2.778 118.423 121.223 -0.036 0.000 3.386 135 L HA 0.253 4.592 4.340 -0.002 0.000 0.307 135 L C 1.757 178.593 176.870 -0.056 0.000 1.235 135 L CA 0.585 55.407 54.840 -0.030 0.000 1.056 135 L CB 0.433 42.502 42.059 0.017 0.000 1.453 135 L HN 0.323 nan 8.230 nan 0.000 0.615 136 A N -0.062 122.696 122.820 -0.103 0.000 2.013 136 A HA 0.256 4.575 4.320 -0.002 0.000 0.204 136 A C 1.855 179.300 177.584 -0.232 0.000 1.262 136 A CA 0.402 52.363 52.037 -0.128 0.000 0.800 136 A CB 0.114 19.046 19.000 -0.114 0.000 0.909 136 A HN 0.217 nan 8.150 nan 0.000 0.472 137 I N 0.492 120.831 120.570 -0.386 0.000 2.339 137 I HA -0.134 4.034 4.170 -0.002 0.000 0.245 137 I C 2.749 178.436 176.117 -0.718 0.000 1.096 137 I CA 1.327 62.174 61.300 -0.756 0.000 1.408 137 I CB -0.309 37.012 38.000 -1.132 0.000 1.092 137 I HN 0.396 nan 8.210 nan 0.000 0.423 138 S N 0.550 115.980 115.700 -0.451 0.000 2.420 138 S HA -0.314 4.155 4.470 -0.002 0.000 0.237 138 S C 1.985 176.648 174.600 0.105 0.000 1.023 138 S CA 1.717 59.892 58.200 -0.041 0.000 0.991 138 S CB -0.492 62.755 63.200 0.079 0.000 0.792 138 S HN 0.530 nan 8.310 nan 0.000 0.488 139 Q N 0.928 120.723 119.800 -0.008 0.000 2.163 139 Q HA 0.144 4.483 4.340 -0.002 0.000 0.198 139 Q C 2.405 178.433 176.000 0.048 0.000 0.954 139 Q CA 0.623 56.449 55.803 0.037 0.000 0.851 139 Q CB -0.055 28.683 28.738 0.000 0.000 0.928 139 Q HN 0.687 nan 8.270 nan 0.000 0.459 140 R N -1.083 119.409 120.500 -0.012 0.000 2.127 140 R HA -0.090 4.248 4.340 -0.002 0.000 0.217 140 R C 1.252 177.641 176.300 0.150 0.000 1.074 140 R CA 0.855 56.967 56.100 0.020 0.000 0.991 140 R CB -0.118 30.143 30.300 -0.065 0.000 0.895 140 R HN 0.318 nan 8.270 nan 0.000 0.450 141 W N 1.596 122.817 121.300 -0.133 0.000 2.402 141 W HA -0.063 4.596 4.660 -0.003 0.000 0.286 141 W C 2.126 178.724 176.519 0.131 0.000 1.221 141 W CA 0.499 57.748 57.345 -0.161 0.000 1.257 141 W CB -0.338 28.759 29.460 -0.605 0.000 1.120 141 W HN 0.183 nan 8.180 nan 0.000 0.551 142 Q N -0.522 119.513 119.800 0.390 0.000 2.083 142 Q HA -0.137 4.202 4.340 -0.002 0.000 0.198 142 Q C 2.457 178.564 176.000 0.178 0.000 0.969 142 Q CA 2.206 58.185 55.803 0.294 0.000 0.838 142 Q CB -1.158 27.718 28.738 0.231 0.000 0.900 142 Q HN 0.549 nan 8.270 nan 0.000 0.436 143 Q N 0.963 120.846 119.800 0.139 0.000 2.297 143 Q HA -0.118 4.220 4.340 -0.002 0.000 0.208 143 Q C 0.827 176.875 176.000 0.080 0.000 0.981 143 Q CA 1.000 56.857 55.803 0.089 0.000 0.876 143 Q CB -0.529 28.247 28.738 0.064 0.000 0.921 143 Q HN 0.321 nan 8.270 nan 0.000 0.446 144 Q N 1.974 121.832 119.800 0.098 0.000 2.293 144 Q HA 0.217 4.556 4.340 -0.002 0.000 0.263 144 Q C -0.917 175.116 176.000 0.056 0.000 1.002 144 Q CA -0.340 55.498 55.803 0.058 0.000 0.910 144 Q CB 0.821 29.576 28.738 0.028 0.000 1.185 144 Q HN 0.555 nan 8.270 nan 0.000 0.401 145 D N 1.578 121.998 120.400 0.034 0.000 2.424 145 D HA -0.035 4.604 4.640 -0.002 0.000 0.244 145 D C 0.244 176.558 176.300 0.023 0.000 1.134 145 D CA 0.266 54.284 54.000 0.031 0.000 0.881 145 D CB 0.542 41.354 40.800 0.020 0.000 1.191 145 D HN 0.346 nan 8.370 nan 0.000 0.445 146 K N 1.330 121.748 120.400 0.030 0.000 3.363 146 K HA -0.253 4.066 4.320 -0.002 0.000 0.313 146 K C 1.323 177.934 176.600 0.018 0.000 1.259 146 K CA 1.173 57.474 56.287 0.023 0.000 0.942 146 K CB -1.999 30.507 32.500 0.011 0.000 1.229 146 K HN 0.663 nan 8.250 nan 0.000 0.440 147 A N -0.253 122.584 122.820 0.028 0.000 1.929 147 A HA 0.310 4.629 4.320 -0.002 0.000 0.216 147 A C 2.406 180.029 177.584 0.065 0.000 1.176 147 A CA 1.686 53.730 52.037 0.013 0.000 0.628 147 A CB -0.590 18.398 19.000 -0.020 0.000 0.816 147 A HN 1.057 nan 8.150 nan 0.000 0.444 148 A N -0.607 122.281 122.820 0.113 0.000 2.209 148 A HA -0.013 4.305 4.320 -0.002 0.000 0.212 148 A C 1.618 179.229 177.584 0.045 0.000 1.158 148 A CA 1.438 53.496 52.037 0.035 0.000 0.742 148 A CB -0.394 18.658 19.000 0.086 0.000 0.790 148 A HN 0.510 nan 8.150 nan 0.000 0.472 149 N N -0.418 118.306 118.700 0.039 0.000 2.414 149 N HA 0.064 4.802 4.740 -0.002 0.000 0.177 149 N C 0.740 176.272 175.510 0.038 0.000 1.062 149 N CA 0.515 53.589 53.050 0.039 0.000 0.890 149 N CB 0.031 38.536 38.487 0.030 0.000 1.070 149 N HN 0.353 nan 8.380 nan 0.000 0.454 150 K N 0.726 121.138 120.400 0.019 0.000 2.706 150 K HA 0.063 4.382 4.320 -0.002 0.000 0.217 150 K C 0.305 176.925 176.600 0.034 0.000 1.019 150 K CA 0.408 56.705 56.287 0.018 0.000 1.181 150 K CB 0.386 32.870 32.500 -0.027 0.000 0.940 150 K HN 0.168 nan 8.250 nan 0.000 0.491 151 E N -0.143 120.089 120.200 0.053 0.000 2.870 151 E HA 0.037 4.386 4.350 -0.002 0.000 0.185 151 E C 2.298 178.999 176.600 0.168 0.000 1.084 151 E CA 0.548 56.979 56.400 0.053 0.000 1.246 151 E CB -0.594 29.011 29.700 -0.158 0.000 1.382 151 E HN 0.160 nan 8.360 nan 0.000 0.492 152 L N 1.384 122.709 121.223 0.169 0.000 2.081 152 L HA -0.183 4.155 4.340 -0.002 0.000 0.212 152 L C 2.578 179.505 176.870 0.094 0.000 1.080 152 L CA 2.956 57.876 54.840 0.132 0.000 0.754 152 L CB -2.219 39.887 42.059 0.078 0.000 0.893 152 L HN 0.189 nan 8.230 nan 0.000 0.433 153 T N -1.232 113.379 114.554 0.093 0.000 2.684 153 T HA -0.195 4.154 4.350 -0.002 0.000 0.267 153 T C 1.834 176.606 174.700 0.119 0.000 1.036 153 T CA 1.724 63.876 62.100 0.087 0.000 1.148 153 T CB -0.482 68.436 68.868 0.084 0.000 0.863 153 T HN 0.714 nan 8.240 nan 0.000 0.436 154 F N 0.472 120.432 119.950 0.017 0.000 2.367 154 F HA 0.229 4.755 4.527 -0.002 0.000 0.298 154 F C 1.734 177.566 175.800 0.054 0.000 1.094 154 F CA 0.669 58.682 58.000 0.021 0.000 1.409 154 F CB -0.013 38.975 39.000 -0.020 0.000 1.064 154 F HN 0.015 nan 8.300 nan 0.000 0.528 155 L N -0.633 120.568 121.223 -0.037 0.000 2.221 155 L HA 0.015 4.354 4.340 -0.002 0.000 0.202 155 L C 1.949 178.777 176.870 -0.069 0.000 1.074 155 L CA 0.579 55.361 54.840 -0.096 0.000 0.795 155 L CB -0.225 41.892 42.059 0.097 0.000 0.960 155 L HN 0.098 nan 8.230 nan 0.000 0.458 156 L N -1.873 119.343 121.223 -0.011 0.000 2.209 156 L HA -0.018 4.321 4.340 -0.002 0.000 0.207 156 L C 2.371 179.229 176.870 -0.020 0.000 1.094 156 L CA 1.289 56.125 54.840 -0.007 0.000 0.790 156 L CB -0.395 41.671 42.059 0.011 0.000 0.932 156 L HN 0.295 nan 8.230 nan 0.000 0.447 157 F N -1.713 118.222 119.950 -0.024 0.000 2.549 157 F HA 0.121 4.646 4.527 -0.002 0.000 0.275 157 F C 2.564 178.350 175.800 -0.023 0.000 0.990 157 F CA 0.610 58.597 58.000 -0.021 0.000 1.274 157 F CB -0.502 38.490 39.000 -0.014 0.000 1.064 157 F HN -0.021 nan 8.300 nan 0.000 0.715 158 S N -0.876 114.809 115.700 -0.025 0.000 2.387 158 S HA -0.162 4.307 4.470 -0.002 0.000 0.226 158 S C 2.156 176.740 174.600 -0.027 0.000 1.026 158 S CA 1.196 59.404 58.200 0.015 0.000 0.972 158 S CB -0.938 62.318 63.200 0.093 0.000 0.814 158 S HN 0.780 nan 8.310 nan 0.000 0.477 159 c N 3.184 121.671 118.600 -0.187 0.000 2.581 159 c HA 0.006 4.575 4.570 -0.002 0.000 0.287 159 c C -0.740 173.321 174.090 -0.048 0.000 1.241 159 c CA 1.026 57.251 56.329 -0.173 0.000 1.747 159 c CB -1.613 40.742 42.510 -0.259 0.000 2.090 159 c HN 0.340 nan 8.230 nan 0.000 0.460 160 P HA -0.164 nan 4.420 nan 0.000 0.218 160 P C 1.434 178.743 177.300 0.015 0.000 1.146 160 P CA 1.682 64.778 63.100 -0.006 0.000 0.820 160 P CB -0.551 31.153 31.700 0.007 0.000 0.778 161 H N 0.214 119.241 119.070 -0.071 0.000 2.256 161 H HA -0.066 4.488 4.556 -0.002 0.000 0.299 161 H C 2.070 177.301 175.328 -0.162 0.000 1.071 161 H CA 1.543 57.541 56.048 -0.083 0.000 1.280 161 H CB -0.011 29.728 29.762 -0.039 0.000 1.370 161 H HN -0.038 nan 8.280 nan 0.000 0.490 162 R N 0.057 120.490 120.500 -0.111 0.000 2.154 162 R HA -0.189 4.150 4.340 -0.002 0.000 0.248 162 R C 2.413 178.438 176.300 -0.457 0.000 1.155 162 R CA 1.440 57.340 56.100 -0.334 0.000 0.979 162 R CB -0.283 29.981 30.300 -0.060 0.000 0.869 162 R HN 0.266 nan 8.270 nan 0.000 0.452 163 L N 0.527 121.618 121.223 -0.221 0.000 2.102 163 L HA -0.040 4.299 4.340 -0.002 0.000 0.202 163 L C 2.510 179.296 176.870 -0.139 0.000 1.076 163 L CA 2.102 56.855 54.840 -0.144 0.000 0.761 163 L CB -0.587 41.435 42.059 -0.062 0.000 0.921 163 L HN 0.011 nan 8.230 nan 0.000 0.444 164 R N -0.097 120.312 120.500 -0.153 0.000 2.323 164 R HA 0.060 4.399 4.340 -0.002 0.000 0.198 164 R C 1.652 177.820 176.300 -0.220 0.000 0.988 164 R CA 1.289 57.307 56.100 -0.137 0.000 1.041 164 R CB -1.301 28.945 30.300 -0.090 0.000 0.926 164 R HN 0.673 nan 8.270 nan 0.000 0.476 165 E N -0.968 119.025 120.200 -0.345 0.000 2.045 165 E HA 0.052 4.400 4.350 -0.002 0.000 0.195 165 E C 1.716 178.210 176.600 -0.176 0.000 0.953 165 E CA 0.336 56.515 56.400 -0.368 0.000 0.859 165 E CB -0.040 29.283 29.700 -0.628 0.000 0.854 165 E HN 0.552 nan 8.360 nan 0.000 0.471 166 H N 0.619 119.579 119.070 -0.183 0.000 2.444 166 H HA -0.189 4.366 4.556 -0.002 0.000 0.294 166 H C 2.138 177.499 175.328 0.055 0.000 1.125 166 H CA 1.305 57.340 56.048 -0.022 0.000 1.230 166 H CB -0.503 29.243 29.762 -0.027 0.000 1.361 166 H HN 0.097 nan 8.280 nan 0.000 0.508 167 L N 0.921 122.215 121.223 0.118 0.000 2.056 167 L HA -0.112 4.227 4.340 -0.002 0.000 0.207 167 L C 2.441 179.339 176.870 0.047 0.000 1.078 167 L CA 2.101 56.993 54.840 0.087 0.000 0.749 167 L CB -0.549 41.535 42.059 0.042 0.000 0.901 167 L HN 0.267 nan 8.230 nan 0.000 0.433 168 E N -0.641 119.561 120.200 0.004 0.000 2.028 168 E HA -0.212 4.136 4.350 -0.002 0.000 0.190 168 E C 2.327 178.920 176.600 -0.010 0.000 0.984 168 E CA 1.037 57.429 56.400 -0.012 0.000 0.800 168 E CB -0.109 29.566 29.700 -0.042 0.000 0.758 168 E HN 0.448 nan 8.360 nan 0.000 0.448 169 R N -0.740 119.755 120.500 -0.009 0.000 2.075 169 R HA -0.019 4.320 4.340 -0.002 0.000 0.232 169 R C 1.992 178.270 176.300 -0.036 0.000 1.126 169 R CA 1.290 57.380 56.100 -0.017 0.000 0.963 169 R CB -0.080 30.216 30.300 -0.007 0.000 0.858 169 R HN 0.247 nan 8.270 nan 0.000 0.435 170 G N -0.445 108.342 108.800 -0.022 0.000 3.596 170 G HA2 -0.015 3.944 3.960 -0.002 0.000 0.274 170 G HA3 -0.015 3.944 3.960 -0.002 0.000 0.274 170 G C 0.862 175.702 174.900 -0.100 0.000 1.007 170 G CA -0.488 44.513 45.100 -0.165 0.000 0.825 170 G HN -0.011 nan 8.290 nan 0.000 0.508 171 R N 1.110 121.616 120.500 0.011 0.000 2.196 171 R HA -0.185 4.154 4.340 -0.002 0.000 0.259 171 R C 2.415 178.750 176.300 0.058 0.000 1.154 171 R CA 2.204 58.339 56.100 0.058 0.000 0.976 171 R CB -0.924 29.403 30.300 0.046 0.000 0.888 171 R HN 0.356 nan 8.270 nan 0.000 0.453 172 G N 0.340 109.144 108.800 0.007 0.000 2.491 172 G HA2 -0.324 3.634 3.960 -0.002 0.000 0.218 172 G HA3 -0.324 3.634 3.960 -0.002 0.000 0.218 172 G C 1.276 176.227 174.900 0.086 0.000 1.180 172 G CA 1.152 46.271 45.100 0.031 0.000 0.774 172 G HN 0.529 nan 8.290 nan 0.000 0.562 173 N N -0.196 118.481 118.700 -0.039 0.000 2.192 173 N HA -0.123 4.615 4.740 -0.002 0.000 0.188 173 N C 1.929 177.628 175.510 0.315 0.000 1.013 173 N CA 0.761 53.809 53.050 -0.004 0.000 0.863 173 N CB -0.054 38.198 38.487 -0.391 0.000 0.990 173 N HN 0.170 nan 8.380 nan 0.000 0.430 174 L N 0.937 122.332 121.223 0.286 0.000 2.056 174 L HA -0.028 4.311 4.340 -0.002 0.000 0.202 174 L C 2.211 179.268 176.870 0.311 0.000 1.086 174 L CA 1.387 56.441 54.840 0.355 0.000 0.758 174 L CB -1.732 40.514 42.059 0.312 0.000 0.912 174 L HN 0.189 nan 8.230 nan 0.000 0.446 175 E N -0.318 120.017 120.200 0.225 0.000 2.301 175 E HA -0.258 4.091 4.350 -0.002 0.000 0.202 175 E C 0.336 177.065 176.600 0.215 0.000 1.017 175 E CA 0.412 56.918 56.400 0.175 0.000 0.831 175 E CB -0.091 29.686 29.700 0.128 0.000 0.742 175 E HN 0.388 nan 8.360 nan 0.000 0.491 176 W N 2.079 123.438 121.300 0.099 0.000 2.264 176 W HA 0.053 4.711 4.660 -0.003 0.000 0.331 176 W C -0.833 175.811 176.519 0.208 0.000 1.364 176 W CA 0.028 57.434 57.345 0.103 0.000 1.253 176 W CB 0.373 29.855 29.460 0.036 0.000 1.215 176 W HN -0.270 nan 8.180 nan 0.000 0.561 177 K N 5.716 125.986 120.400 -0.217 0.000 2.450 177 K HA 0.172 4.491 4.320 -0.002 0.000 0.257 177 K C -0.931 175.574 176.600 -0.158 0.000 0.953 177 K CA -0.770 55.350 56.287 -0.277 0.000 0.844 177 K CB 1.958 34.412 32.500 -0.077 0.000 1.103 177 K HN 0.511 nan 8.250 nan 0.000 0.429 178 E N 5.260 125.360 120.200 -0.165 0.000 2.145 178 E HA 0.300 4.648 4.350 -0.002 0.000 0.270 178 E C -2.454 174.342 176.600 0.327 0.000 0.906 178 E CA -2.366 54.179 56.400 0.242 0.000 0.761 178 E CB 1.274 31.243 29.700 0.449 0.000 1.116 178 E HN 0.217 nan 8.360 nan 0.000 0.408 179 P HA 0.263 nan 4.420 nan 0.000 0.276 179 P C -2.678 174.726 177.300 0.174 0.000 1.244 179 P CA -1.747 61.495 63.100 0.236 0.000 0.801 179 P CB 0.651 32.465 31.700 0.190 0.000 1.006 180 P HA 0.190 nan 4.420 nan 0.000 0.281 180 P C -0.646 176.748 177.300 0.157 0.000 1.249 180 P CA -0.322 62.871 63.100 0.156 0.000 0.810 180 P CB 0.674 32.334 31.700 -0.066 0.000 1.008 181 S N 2.506 118.353 115.700 0.245 0.000 2.429 181 S HA 0.478 4.946 4.470 -0.002 0.000 0.302 181 S C 0.266 175.014 174.600 0.247 0.000 1.115 181 S CA -0.485 57.859 58.200 0.240 0.000 1.095 181 S CB 0.099 63.469 63.200 0.284 0.000 0.987 181 S HN 0.323 nan 8.310 nan 0.000 0.474 182 M N 2.769 122.455 119.600 0.145 0.000 2.444 182 M HA 0.555 5.033 4.480 -0.002 0.000 0.319 182 M C -0.136 176.247 176.300 0.138 0.000 1.183 182 M CA -0.572 54.770 55.300 0.070 0.000 1.032 182 M CB 1.079 33.681 32.600 0.003 0.000 1.569 182 M HN 0.557 nan 8.290 nan 0.000 0.468 183 R N 1.429 121.987 120.500 0.097 0.000 2.585 183 R HA 0.468 4.806 4.340 -0.002 0.000 0.288 183 R C -1.924 174.418 176.300 0.071 0.000 1.194 183 R CA -0.463 55.715 56.100 0.131 0.000 1.006 183 R CB 1.124 31.577 30.300 0.256 0.000 1.229 183 R HN 0.584 nan 8.270 nan 0.000 0.412 184 L N 3.066 124.321 121.223 0.054 0.000 2.259 184 L HA 0.686 5.025 4.340 -0.002 0.000 0.288 184 L C -0.409 176.492 176.870 0.053 0.000 1.051 184 L CA 0.413 55.282 54.840 0.049 0.000 0.824 184 L CB 0.512 42.597 42.059 0.043 0.000 1.206 184 L HN 0.681 nan 8.230 nan 0.000 0.429 185 K N 3.731 124.167 120.400 0.059 0.000 2.280 185 K HA 0.990 5.309 4.320 -0.002 0.000 0.234 185 K C -0.805 175.809 176.600 0.022 0.000 1.028 185 K CA -0.387 55.926 56.287 0.043 0.000 0.882 185 K CB 1.746 34.285 32.500 0.064 0.000 1.194 185 K HN 1.019 nan 8.250 nan 0.000 0.458 186 A N 0.376 123.196 122.820 0.001 0.000 2.530 186 A HA 0.687 5.006 4.320 -0.002 0.000 0.279 186 A C 0.075 177.652 177.584 -0.012 0.000 1.109 186 A CA -0.114 51.910 52.037 -0.021 0.000 0.763 186 A CB 0.455 19.415 19.000 -0.067 0.000 1.257 186 A HN 1.569 nan 8.150 nan 0.000 0.424 187 R N 3.624 124.120 120.500 -0.005 0.000 2.441 187 R HA 0.780 5.119 4.340 -0.002 0.000 0.284 187 R C -2.712 173.579 176.300 -0.016 0.000 1.070 187 R CA -1.566 54.533 56.100 -0.002 0.000 1.047 187 R CB -0.710 29.594 30.300 0.007 0.000 1.016 187 R HN 0.671 nan 8.270 nan 0.000 0.477 188 P HA 0.294 nan 4.420 nan 0.000 0.271 188 P C -0.308 176.982 177.300 -0.016 0.000 1.216 188 P CA 0.393 63.485 63.100 -0.014 0.000 0.776 188 P CB 1.366 33.064 31.700 -0.003 0.000 0.881 189 S N 1.194 116.880 115.700 -0.024 0.000 2.618 189 S HA 0.645 5.114 4.470 -0.002 0.000 0.284 189 S C 0.788 175.378 174.600 -0.017 0.000 1.102 189 S CA -0.226 57.960 58.200 -0.024 0.000 0.984 189 S CB -0.568 62.610 63.200 -0.038 0.000 1.280 189 S HN 0.612 nan 8.310 nan 0.000 0.525 190 S N 1.313 117.002 115.700 -0.018 0.000 2.554 190 S HA 0.453 4.921 4.470 -0.002 0.000 0.290 190 S C -2.278 172.314 174.600 -0.013 0.000 1.309 190 S CA -0.723 57.469 58.200 -0.013 0.000 1.047 190 S CB -1.132 62.060 63.200 -0.014 0.000 0.828 190 S HN 0.396 nan 8.310 nan 0.000 0.509 191 P HA 0.247 nan 4.420 nan 0.000 0.242 191 P C 0.539 177.835 177.300 -0.008 0.000 1.116 191 P CA 1.878 64.974 63.100 -0.006 0.000 0.954 191 P CB -0.463 31.235 31.700 -0.004 0.000 0.908 192 G N 0.725 109.520 108.800 -0.009 0.000 2.970 192 G HA2 0.340 4.298 3.960 -0.002 0.000 0.249 192 G HA3 0.340 4.298 3.960 -0.002 0.000 0.249 192 G C -0.367 174.522 174.900 -0.019 0.000 1.113 192 G CA -0.502 44.592 45.100 -0.010 0.000 1.119 192 G HN 0.639 nan 8.290 nan 0.000 0.552 193 F N -2.133 117.801 119.950 -0.026 0.000 2.822 193 F HA 0.966 5.492 4.527 -0.002 0.000 0.323 193 F C 0.068 175.837 175.800 -0.051 0.000 1.133 193 F CA 0.088 58.061 58.000 -0.044 0.000 0.941 193 F CB 0.363 39.336 39.000 -0.046 0.000 1.263 193 F HN 2.249 nan 8.300 nan 0.000 0.451 194 S N 0.791 116.444 115.700 -0.079 0.000 2.548 194 S HA 0.874 5.342 4.470 -0.002 0.000 0.276 194 S C -0.870 173.658 174.600 -0.120 0.000 1.129 194 S CA -0.339 57.811 58.200 -0.084 0.000 0.931 194 S CB 1.419 64.570 63.200 -0.081 0.000 1.068 194 S HN 2.391 nan 8.310 nan 0.000 0.480 195 V N 3.631 123.488 119.914 -0.095 0.000 2.732 195 V HA 0.642 4.761 4.120 -0.002 0.000 0.297 195 V C -0.642 175.384 176.094 -0.113 0.000 1.060 195 V CA -0.501 61.735 62.300 -0.106 0.000 1.038 195 V CB 1.211 32.998 31.823 -0.060 0.000 1.003 195 V HN 0.772 nan 8.190 nan 0.000 0.481 196 L N 5.833 126.968 121.223 -0.148 0.000 2.408 196 L HA 0.371 4.709 4.340 -0.002 0.000 0.257 196 L C -0.205 176.696 176.870 0.052 0.000 1.053 196 L CA -0.290 54.494 54.840 -0.094 0.000 0.922 196 L CB 1.454 43.381 42.059 -0.221 0.000 1.261 196 L HN 0.647 nan 8.230 nan 0.000 0.458 197 T N 0.259 114.858 114.554 0.074 0.000 2.729 197 T HA 0.095 4.444 4.350 -0.002 0.000 0.296 197 T C -0.084 174.688 174.700 0.120 0.000 0.928 197 T CA -0.176 61.992 62.100 0.113 0.000 1.045 197 T CB 0.821 69.735 68.868 0.078 0.000 0.902 197 T HN 0.421 nan 8.240 nan 0.000 0.500 198 c N 4.846 123.525 118.600 0.131 0.000 2.200 198 c HA 0.413 4.981 4.570 -0.002 0.000 0.328 198 c C 0.792 174.828 174.090 -0.090 0.000 1.148 198 c CA -0.523 55.808 56.329 0.003 0.000 1.624 198 c CB -1.585 40.855 42.510 -0.116 0.000 2.167 198 c HN 0.917 nan 8.230 nan 0.000 0.484 199 S N 3.641 119.272 115.700 -0.115 0.000 2.523 199 S HA 0.627 5.096 4.470 -0.002 0.000 0.275 199 S C 0.048 174.322 174.600 -0.544 0.000 1.281 199 S CA -0.408 57.602 58.200 -0.317 0.000 1.050 199 S CB 1.036 64.097 63.200 -0.232 0.000 0.937 199 S HN 0.949 nan 8.310 nan 0.000 0.492 200 A N 3.463 125.885 122.820 -0.663 0.000 2.330 200 A HA 0.798 5.117 4.320 -0.002 0.000 0.313 200 A C -0.958 176.496 177.584 -0.217 0.000 1.124 200 A CA -0.651 51.158 52.037 -0.380 0.000 0.774 200 A CB 0.429 19.321 19.000 -0.180 0.000 1.198 200 A HN 0.713 nan 8.150 nan 0.000 0.465 201 F N 1.240 121.415 119.950 0.375 0.000 2.540 201 F HA 0.471 4.998 4.527 -0.001 0.000 0.317 201 F C 0.840 176.796 175.800 0.260 0.000 1.104 201 F CA -0.287 57.908 58.000 0.326 0.000 0.913 201 F CB 2.262 41.391 39.000 0.214 0.000 1.170 201 F HN 0.669 nan 8.300 nan 0.000 0.450 202 S N 1.775 117.648 115.700 0.288 0.000 3.791 202 S HA -0.221 4.248 4.470 -0.002 0.000 0.393 202 S C -0.738 173.991 174.600 0.215 0.000 0.936 202 S CA 0.374 58.677 58.200 0.172 0.000 1.234 202 S CB -2.419 60.906 63.200 0.208 0.000 0.891 202 S HN 0.673 nan 8.310 nan 0.000 0.519 203 F N -1.484 118.583 119.950 0.196 0.000 2.546 203 F HA 0.910 5.436 4.527 -0.002 0.000 0.320 203 F C -0.567 175.395 175.800 0.269 0.000 1.076 203 F CA -1.521 56.536 58.000 0.096 0.000 0.928 203 F CB 1.042 39.887 39.000 -0.258 0.000 1.189 203 F HN 0.106 nan 8.300 nan 0.000 0.465 204 Y N 2.939 123.415 120.300 0.293 0.000 2.513 204 Y HA 0.519 5.067 4.550 -0.003 0.000 0.340 204 Y C -2.702 173.278 175.900 0.133 0.000 1.055 204 Y CA -2.298 55.893 58.100 0.151 0.000 1.020 204 Y CB 2.769 40.943 38.460 -0.476 0.000 1.301 204 Y HN 0.486 nan 8.280 nan 0.000 0.453 205 P HA 0.127 nan 4.420 nan 0.000 0.282 205 P C -2.452 174.762 177.300 -0.142 0.000 1.286 205 P CA -0.819 61.887 63.100 -0.656 0.000 0.777 205 P CB 0.588 32.050 31.700 -0.396 0.000 1.184 206 P HA -0.039 nan 4.420 nan 0.000 0.220 206 P C 0.148 177.342 177.300 -0.177 0.000 1.152 206 P CA 1.121 63.981 63.100 -0.399 0.000 0.812 206 P CB -0.124 31.060 31.700 -0.859 0.000 0.792 207 E N 0.770 120.858 120.200 -0.188 0.000 2.026 207 E HA 0.097 4.446 4.350 -0.002 0.000 0.249 207 E C -0.149 176.391 176.600 -0.100 0.000 1.273 207 E CA 0.392 56.691 56.400 -0.169 0.000 0.991 207 E CB -1.233 28.366 29.700 -0.169 0.000 1.076 207 E HN 0.247 nan 8.360 nan 0.000 0.438 208 L N 1.941 123.075 121.223 -0.148 0.000 2.356 208 L HA 0.317 4.656 4.340 -0.002 0.000 0.277 208 L C -0.829 175.917 176.870 -0.206 0.000 0.996 208 L CA -0.557 54.164 54.840 -0.198 0.000 0.822 208 L CB 1.554 43.332 42.059 -0.468 0.000 1.256 208 L HN 0.122 nan 8.230 nan 0.000 0.413 209 Q N 4.861 124.554 119.800 -0.178 0.000 2.282 209 Q HA 0.628 4.967 4.340 -0.002 0.000 0.260 209 Q C -0.579 175.309 176.000 -0.187 0.000 0.964 209 Q CA -0.471 55.235 55.803 -0.161 0.000 0.880 209 Q CB 2.549 31.212 28.738 -0.125 0.000 1.286 209 Q HN 0.621 nan 8.270 nan 0.000 0.445 210 L N 1.208 122.316 121.223 -0.191 0.000 2.313 210 L HA 0.973 5.312 4.340 -0.002 0.000 0.268 210 L C 0.294 177.031 176.870 -0.221 0.000 1.010 210 L CA -0.860 53.833 54.840 -0.246 0.000 0.814 210 L CB 1.908 43.781 42.059 -0.309 0.000 1.304 210 L HN 0.794 nan 8.230 nan 0.000 0.441 211 R N 2.006 122.330 120.500 -0.293 0.000 2.523 211 R HA 0.518 4.856 4.340 -0.002 0.000 0.278 211 R C -1.669 174.498 176.300 -0.221 0.000 1.150 211 R CA -0.656 55.337 56.100 -0.179 0.000 0.987 211 R CB 0.391 30.633 30.300 -0.095 0.000 1.232 211 R HN 0.366 nan 8.270 nan 0.000 0.424 212 F N 1.308 121.265 119.950 0.012 0.000 2.370 212 F HA 0.784 5.310 4.527 -0.003 0.000 0.324 212 F C 0.803 176.634 175.800 0.052 0.000 1.116 212 F CA -0.786 57.245 58.000 0.052 0.000 1.123 212 F CB 1.647 40.697 39.000 0.084 0.000 1.238 212 F HN 0.379 nan 8.300 nan 0.000 0.536 213 L N 1.936 123.335 121.223 0.293 0.000 2.476 213 L HA 0.509 4.848 4.340 -0.002 0.000 0.269 213 L C -0.215 176.578 176.870 -0.129 0.000 0.965 213 L CA -0.890 53.999 54.840 0.082 0.000 0.845 213 L CB 1.798 43.870 42.059 0.022 0.000 1.259 213 L HN 0.671 nan 8.230 nan 0.000 0.403 214 R N 1.767 122.062 120.500 -0.341 0.000 2.272 214 R HA 0.427 4.766 4.340 -0.002 0.000 0.334 214 R C 0.796 176.806 176.300 -0.484 0.000 1.117 214 R CA 0.487 56.075 56.100 -0.854 0.000 0.966 214 R CB -0.818 29.169 30.300 -0.522 0.000 1.049 214 R HN 0.910 nan 8.270 nan 0.000 0.477 215 N N 0.658 119.084 118.700 -0.456 0.000 2.745 215 N HA 0.069 4.808 4.740 -0.002 0.000 0.271 215 N C 1.756 177.190 175.510 -0.127 0.000 0.960 215 N CA 2.093 55.025 53.050 -0.197 0.000 0.833 215 N CB -1.416 36.986 38.487 -0.142 0.000 0.919 215 N HN 2.432 nan 8.380 nan 0.000 0.566 216 G N -2.902 105.835 108.800 -0.105 0.000 3.642 216 G HA2 0.291 4.250 3.960 -0.002 0.000 0.205 216 G HA3 0.291 4.250 3.960 -0.002 0.000 0.205 216 G C 0.995 175.854 174.900 -0.069 0.000 1.526 216 G CA 1.341 46.400 45.100 -0.068 0.000 1.097 216 G HN 2.111 nan 8.290 nan 0.000 0.596 217 L N 1.407 122.580 121.223 -0.083 0.000 2.476 217 L HA 0.872 5.210 4.340 -0.002 0.000 0.264 217 L C 1.590 178.421 176.870 -0.064 0.000 1.224 217 L CA 0.691 55.492 54.840 -0.065 0.000 0.821 217 L CB -0.722 41.301 42.059 -0.060 0.000 1.101 217 L HN 2.362 nan 8.230 nan 0.000 0.488 218 A N 0.302 123.104 122.820 -0.031 0.000 2.325 218 A HA 0.728 5.047 4.320 -0.002 0.000 0.260 218 A C 1.227 178.823 177.584 0.020 0.000 1.133 218 A CA 0.886 52.921 52.037 -0.003 0.000 0.801 218 A CB 0.117 19.120 19.000 0.005 0.000 1.092 218 A HN 2.718 nan 8.150 nan 0.000 0.504 219 A N -1.852 121.010 122.820 0.071 0.000 1.519 219 A HA 0.589 4.908 4.320 -0.002 0.000 0.210 219 A C 1.184 178.850 177.584 0.136 0.000 1.889 219 A CA 1.119 53.231 52.037 0.126 0.000 1.478 219 A CB -0.446 18.691 19.000 0.228 0.000 1.432 219 A HN 2.865 nan 8.150 nan 0.000 0.340 220 G N -0.013 108.888 108.800 0.168 0.000 2.712 220 G HA2 0.360 4.318 3.960 -0.002 0.000 0.686 220 G HA3 0.360 4.318 3.960 -0.002 0.000 0.686 220 G C -0.056 175.002 174.900 0.263 0.000 1.181 220 G CA 0.085 45.274 45.100 0.149 0.000 0.762 220 G HN 1.802 nan 8.290 nan 0.000 0.641 221 T N 0.566 115.239 114.554 0.199 0.000 2.905 221 T HA 0.514 4.863 4.350 -0.002 0.000 0.299 221 T C 1.616 176.476 174.700 0.266 0.000 1.024 221 T CA 0.965 63.220 62.100 0.258 0.000 1.151 221 T CB 1.250 70.176 68.868 0.096 0.000 0.987 221 T HN 2.012 nan 8.240 nan 0.000 0.535 222 G N 1.690 110.732 108.800 0.402 0.000 2.679 222 G HA2 0.477 4.436 3.960 -0.002 0.000 0.202 222 G HA3 0.477 4.436 3.960 -0.002 0.000 0.202 222 G C 0.366 175.320 174.900 0.090 0.000 1.566 222 G CA -0.160 45.002 45.100 0.104 0.000 1.074 222 G HN 1.226 nan 8.290 nan 0.000 0.564 223 Q N -0.280 119.549 119.800 0.049 0.000 2.369 223 Q HA 0.545 4.883 4.340 -0.002 0.000 0.247 223 Q C 0.252 176.301 176.000 0.082 0.000 1.083 223 Q CA -0.159 55.674 55.803 0.050 0.000 0.905 223 Q CB 0.395 29.148 28.738 0.025 0.000 1.305 223 Q HN 1.185 nan 8.270 nan 0.000 0.465 224 G N 2.548 111.396 108.800 0.080 0.000 2.415 224 G HA2 0.547 4.506 3.960 -0.002 0.000 0.317 224 G HA3 0.547 4.506 3.960 -0.002 0.000 0.317 224 G C -1.087 173.865 174.900 0.087 0.000 1.152 224 G CA -0.327 44.822 45.100 0.081 0.000 0.956 224 G HN 0.680 nan 8.290 nan 0.000 0.458 225 D N 0.567 121.031 120.400 0.106 0.000 2.506 225 D HA 0.783 5.422 4.640 -0.002 0.000 0.254 225 D C -0.540 175.901 176.300 0.234 0.000 1.089 225 D CA -0.278 53.813 54.000 0.151 0.000 1.050 225 D CB 1.903 42.778 40.800 0.123 0.000 1.221 225 D HN 0.434 nan 8.370 nan 0.000 0.589 226 F N -1.477 118.512 119.950 0.065 0.000 2.744 226 F HA 0.630 5.156 4.527 -0.002 0.000 0.311 226 F C -1.232 174.659 175.800 0.151 0.000 1.144 226 F CA -0.328 57.724 58.000 0.086 0.000 0.938 226 F CB 1.130 40.164 39.000 0.055 0.000 1.292 226 F HN 0.516 nan 8.300 nan 0.000 0.444 227 G N 2.065 110.282 108.800 -0.973 0.000 2.548 227 G HA2 0.676 4.634 3.960 -0.002 0.000 0.301 227 G HA3 0.676 4.634 3.960 -0.002 0.000 0.301 227 G C -3.688 170.987 174.900 -0.376 0.000 1.349 227 G CA -1.240 43.305 45.100 -0.925 0.000 0.792 227 G HN 0.475 nan 8.290 nan 0.000 0.481 228 P HA 0.425 nan 4.420 nan 0.000 0.287 228 P C -0.758 176.481 177.300 -0.101 0.000 1.292 228 P CA -0.738 62.333 63.100 -0.049 0.000 0.879 228 P CB 2.180 33.871 31.700 -0.016 0.000 1.214 229 N N -0.905 117.689 118.700 -0.177 0.000 2.681 229 N HA 0.199 4.937 4.740 -0.002 0.000 0.311 229 N C 1.470 176.926 175.510 -0.088 0.000 1.303 229 N CA -0.314 52.675 53.050 -0.102 0.000 0.926 229 N CB 0.249 38.686 38.487 -0.083 0.000 1.136 229 N HN 0.406 nan 8.380 nan 0.000 0.592 230 S N 0.259 115.923 115.700 -0.061 0.000 2.341 230 S HA -0.127 4.341 4.470 -0.002 0.000 0.216 230 S C 1.168 175.738 174.600 -0.050 0.000 1.034 230 S CA 1.170 59.340 58.200 -0.049 0.000 0.964 230 S CB -0.677 62.499 63.200 -0.040 0.000 0.882 230 S HN 0.670 nan 8.310 nan 0.000 0.469 231 D N 1.696 122.072 120.400 -0.040 0.000 2.311 231 D HA 0.107 4.746 4.640 -0.002 0.000 0.212 231 D C 1.458 177.747 176.300 -0.019 0.000 0.972 231 D CA 1.193 55.178 54.000 -0.026 0.000 0.887 231 D CB -0.981 39.815 40.800 -0.007 0.000 0.915 231 D HN 0.764 nan 8.370 nan 0.000 0.497 232 G N -0.783 107.983 108.800 -0.057 0.000 2.192 232 G HA2 -0.193 3.766 3.960 -0.002 0.000 0.193 232 G HA3 -0.193 3.766 3.960 -0.002 0.000 0.193 232 G C 0.360 175.165 174.900 -0.159 0.000 0.999 232 G CA 0.253 45.308 45.100 -0.075 0.000 0.659 232 G HN 0.766 nan 8.290 nan 0.000 0.503 233 S N -0.468 115.150 115.700 -0.135 0.000 2.652 233 S HA 0.852 5.321 4.470 -0.002 0.000 0.267 233 S C -0.150 174.101 174.600 -0.582 0.000 1.201 233 S CA -0.434 57.680 58.200 -0.143 0.000 0.996 233 S CB 1.312 64.531 63.200 0.031 0.000 1.054 233 S HN 0.472 nan 8.310 nan 0.000 0.561 234 F N -0.798 118.967 119.950 -0.309 0.000 2.593 234 F HA 0.553 5.079 4.527 -0.002 0.000 0.320 234 F C 0.052 175.283 175.800 -0.947 0.000 1.060 234 F CA -0.842 56.836 58.000 -0.536 0.000 0.940 234 F CB 1.922 40.675 39.000 -0.413 0.000 1.268 234 F HN 0.845 nan 8.300 nan 0.000 0.475 235 H N 0.740 119.656 119.070 -0.257 0.000 2.747 235 H HA 0.874 5.429 4.556 -0.002 0.000 0.371 235 H C -1.667 173.843 175.328 0.303 0.000 1.161 235 H CA -0.630 55.406 56.048 -0.022 0.000 1.167 235 H CB 1.800 31.601 29.762 0.065 0.000 1.732 235 H HN 0.853 nan 8.280 nan 0.000 0.544 236 A N 2.374 124.927 122.820 -0.446 0.000 2.572 236 A HA 0.693 5.012 4.320 -0.002 0.000 0.295 236 A C -1.184 176.105 177.584 -0.490 0.000 1.072 236 A CA -0.134 51.752 52.037 -0.252 0.000 0.691 236 A CB 1.275 20.355 19.000 0.133 0.000 1.291 236 A HN 1.079 nan 8.150 nan 0.000 0.404 237 S N -0.259 115.326 115.700 -0.192 0.000 2.607 237 S HA 0.906 5.374 4.470 -0.002 0.000 0.273 237 S C -0.650 173.956 174.600 0.010 0.000 1.148 237 S CA -0.248 57.897 58.200 -0.091 0.000 0.833 237 S CB 1.610 64.804 63.200 -0.010 0.000 1.130 237 S HN 2.014 nan 8.310 nan 0.000 0.470 238 S N 0.056 115.798 115.700 0.069 0.000 2.533 238 S HA 0.782 5.250 4.470 -0.002 0.000 0.271 238 S C -1.475 173.337 174.600 0.354 0.000 1.143 238 S CA -0.431 57.882 58.200 0.188 0.000 0.891 238 S CB 1.562 64.870 63.200 0.181 0.000 1.105 238 S HN 0.886 nan 8.310 nan 0.000 0.468 239 S N 2.276 118.111 115.700 0.226 0.000 2.570 239 S HA 0.867 5.336 4.470 -0.002 0.000 0.286 239 S C -1.620 172.823 174.600 -0.263 0.000 1.099 239 S CA -0.546 57.678 58.200 0.040 0.000 0.913 239 S CB 1.621 64.827 63.200 0.009 0.000 1.085 239 S HN 0.665 nan 8.310 nan 0.000 0.480 240 L N 1.265 122.158 121.223 -0.550 0.000 2.359 240 L HA 0.690 5.029 4.340 -0.002 0.000 0.256 240 L C -0.618 176.026 176.870 -0.376 0.000 1.026 240 L CA -0.077 54.442 54.840 -0.534 0.000 0.828 240 L CB 2.322 43.868 42.059 -0.856 0.000 1.406 240 L HN 0.668 nan 8.230 nan 0.000 0.413 241 T N 2.112 116.498 114.554 -0.279 0.000 2.794 241 T HA 0.724 5.073 4.350 -0.002 0.000 0.280 241 T C -0.502 174.051 174.700 -0.245 0.000 0.987 241 T CA -0.333 61.637 62.100 -0.217 0.000 0.993 241 T CB 1.181 69.969 68.868 -0.135 0.000 0.939 241 T HN 0.559 nan 8.240 nan 0.000 0.449 242 V N -1.164 118.593 119.914 -0.262 0.000 3.156 242 V HA 1.009 5.128 4.120 -0.002 0.000 0.311 242 V C -0.088 175.916 176.094 -0.151 0.000 1.208 242 V CA -1.544 60.589 62.300 -0.279 0.000 1.063 242 V CB 0.896 32.366 31.823 -0.589 0.000 1.098 242 V HN 0.865 nan 8.190 nan 0.000 0.452 243 K N 0.314 120.659 120.400 -0.092 0.000 2.322 243 K HA 0.611 4.929 4.320 -0.002 0.000 0.283 243 K C 0.284 176.870 176.600 -0.024 0.000 1.042 243 K CA 0.176 56.445 56.287 -0.030 0.000 0.958 243 K CB 0.113 32.623 32.500 0.017 0.000 0.984 243 K HN 0.976 nan 8.250 nan 0.000 0.473 244 S N 1.308 116.999 115.700 -0.014 0.000 2.525 244 S HA 0.449 4.918 4.470 -0.002 0.000 0.285 244 S C 1.709 176.332 174.600 0.037 0.000 1.283 244 S CA 0.552 58.755 58.200 0.004 0.000 1.072 244 S CB 0.474 63.676 63.200 0.004 0.000 0.867 244 S HN 1.710 nan 8.310 nan 0.000 0.492 245 G N 3.749 112.592 108.800 0.071 0.000 2.812 245 G HA2 -0.353 3.605 3.960 -0.002 0.000 0.219 245 G HA3 -0.353 3.605 3.960 -0.002 0.000 0.219 245 G C 0.729 175.710 174.900 0.136 0.000 1.275 245 G CA 0.514 45.679 45.100 0.107 0.000 0.769 245 G HN 0.708 nan 8.290 nan 0.000 0.527 246 D N 1.873 122.335 120.400 0.103 0.000 2.351 246 D HA 0.094 4.733 4.640 -0.002 0.000 0.216 246 D C 2.149 178.575 176.300 0.210 0.000 0.968 246 D CA 1.932 56.020 54.000 0.145 0.000 0.899 246 D CB -0.128 40.749 40.800 0.128 0.000 0.907 246 D HN 0.674 nan 8.370 nan 0.000 0.514 247 E N -0.819 119.442 120.200 0.101 0.000 2.051 247 E HA -0.181 4.167 4.350 -0.002 0.000 0.192 247 E C 1.725 178.399 176.600 0.123 0.000 0.991 247 E CA 1.288 57.694 56.400 0.011 0.000 0.799 247 E CB -0.771 28.855 29.700 -0.124 0.000 0.748 247 E HN 0.486 nan 8.360 nan 0.000 0.449 248 H N -0.740 118.396 119.070 0.111 0.000 2.492 248 H HA -0.111 4.444 4.556 -0.003 0.000 0.296 248 H C 1.344 176.750 175.328 0.128 0.000 1.095 248 H CA 1.583 57.694 56.048 0.105 0.000 1.281 248 H CB -0.499 29.303 29.762 0.067 0.000 1.374 248 H HN 0.604 nan 8.280 nan 0.000 0.545 249 H N -1.607 117.622 119.070 0.265 0.000 2.672 249 H HA 0.418 4.973 4.556 -0.002 0.000 0.262 249 H C -0.949 174.462 175.328 0.138 0.000 1.577 249 H CA -0.228 55.922 56.048 0.170 0.000 1.183 249 H CB -1.067 28.765 29.762 0.117 0.000 1.546 249 H HN 0.221 nan 8.280 nan 0.000 0.502 250 Y N -0.897 119.431 120.300 0.047 0.000 2.521 250 Y HA 0.445 4.993 4.550 -0.002 0.000 0.332 250 Y C -0.134 175.799 175.900 0.055 0.000 1.121 250 Y CA -1.191 56.938 58.100 0.049 0.000 1.037 250 Y CB 1.785 40.269 38.460 0.040 0.000 1.330 250 Y HN 0.841 nan 8.280 nan 0.000 0.452 251 C N 0.805 120.221 119.300 0.192 0.000 2.889 251 C HA 0.900 5.359 4.460 -0.002 0.000 0.307 251 C C -0.479 174.586 174.990 0.125 0.000 1.251 251 C CA -0.991 58.103 59.018 0.127 0.000 1.593 251 C CB 0.958 28.732 27.740 0.056 0.000 2.104 251 C HN 1.046 nan 8.230 nan 0.000 0.476 252 c N 3.289 121.916 118.600 0.046 0.000 2.365 252 c HA 0.855 5.424 4.570 -0.002 0.000 0.349 252 c C -0.693 173.340 174.090 -0.094 0.000 1.191 252 c CA -0.317 55.970 56.329 -0.070 0.000 2.114 252 c CB 0.472 42.920 42.510 -0.104 0.000 2.367 252 c HN 0.805 nan 8.230 nan 0.000 0.530 253 I N 4.814 125.286 120.570 -0.162 0.000 2.534 253 I HA 0.406 4.575 4.170 -0.002 0.000 0.288 253 I C -0.392 175.625 176.117 -0.166 0.000 1.077 253 I CA -0.336 60.888 61.300 -0.126 0.000 1.051 253 I CB 1.290 39.231 38.000 -0.098 0.000 1.234 253 I HN 0.387 nan 8.210 nan 0.000 0.425 254 V N 6.012 125.843 119.914 -0.137 0.000 2.540 254 V HA 0.799 4.918 4.120 -0.002 0.000 0.302 254 V C -0.112 175.913 176.094 -0.114 0.000 1.035 254 V CA -0.058 62.147 62.300 -0.159 0.000 0.873 254 V CB 1.727 33.440 31.823 -0.183 0.000 0.992 254 V HN 0.932 nan 8.190 nan 0.000 0.428 255 Q N 4.140 123.868 119.800 -0.119 0.000 2.327 255 Q HA 0.712 5.051 4.340 -0.002 0.000 0.270 255 Q C -1.164 174.808 176.000 -0.046 0.000 1.022 255 Q CA -0.532 55.223 55.803 -0.079 0.000 0.773 255 Q CB 1.525 30.211 28.738 -0.088 0.000 1.251 255 Q HN 1.270 nan 8.270 nan 0.000 0.457 256 H N 0.466 119.449 119.070 -0.146 0.000 3.094 256 H HA 0.635 5.190 4.556 -0.002 0.000 0.346 256 H C 0.898 176.170 175.328 -0.094 0.000 1.238 256 H CA 0.407 56.364 56.048 -0.152 0.000 1.209 256 H CB 1.766 31.403 29.762 -0.208 0.000 1.911 256 H HN 0.678 nan 8.280 nan 0.000 0.540 257 A N 2.614 124.993 122.820 -0.735 0.000 1.948 257 A HA -0.124 4.195 4.320 -0.002 0.000 0.220 257 A C 2.317 179.778 177.584 -0.205 0.000 1.177 257 A CA 2.003 53.782 52.037 -0.430 0.000 0.636 257 A CB -1.323 17.403 19.000 -0.456 0.000 0.815 257 A HN 0.885 nan 8.150 nan 0.000 0.449 258 G N -0.785 107.966 108.800 -0.080 0.000 2.479 258 G HA2 0.118 4.077 3.960 -0.002 0.000 0.220 258 G HA3 0.118 4.077 3.960 -0.002 0.000 0.220 258 G C 0.672 175.638 174.900 0.110 0.000 1.115 258 G CA 0.880 46.073 45.100 0.155 0.000 0.757 258 G HN 0.492 nan 8.290 nan 0.000 0.560 259 L N -1.628 119.642 121.223 0.079 0.000 2.332 259 L HA 0.674 5.013 4.340 -0.002 0.000 0.269 259 L C 1.629 178.507 176.870 0.012 0.000 1.016 259 L CA -0.626 54.242 54.840 0.046 0.000 0.809 259 L CB 1.701 43.783 42.059 0.039 0.000 1.280 259 L HN -0.057 nan 8.230 nan 0.000 0.447 260 A N 0.113 122.940 122.820 0.011 0.000 1.970 260 A HA 0.075 4.394 4.320 -0.002 0.000 0.216 260 A C 0.718 178.295 177.584 -0.011 0.000 1.170 260 A CA 1.238 53.275 52.037 -0.001 0.000 0.645 260 A CB -0.012 18.991 19.000 0.005 0.000 0.816 260 A HN 0.717 nan 8.150 nan 0.000 0.447 261 Q N -1.796 117.998 119.800 -0.010 0.000 2.435 261 Q HA 0.469 4.808 4.340 -0.002 0.000 0.282 261 Q C -3.022 172.965 176.000 -0.021 0.000 1.020 261 Q CA -1.865 53.927 55.803 -0.017 0.000 0.820 261 Q CB 1.770 30.500 28.738 -0.013 0.000 1.436 261 Q HN -0.031 nan 8.270 nan 0.000 0.395 262 P HA -0.046 nan 4.420 nan 0.000 0.257 262 P C -1.256 176.025 177.300 -0.032 0.000 1.162 262 P CA 0.198 63.275 63.100 -0.039 0.000 0.762 262 P CB 0.153 31.828 31.700 -0.043 0.000 0.753 263 L N 4.391 125.592 121.223 -0.036 0.000 2.309 263 L HA 0.395 4.734 4.340 -0.002 0.000 0.282 263 L C 0.370 177.220 176.870 -0.034 0.000 1.036 263 L CA -0.430 54.394 54.840 -0.027 0.000 0.806 263 L CB 0.940 42.987 42.059 -0.020 0.000 1.220 263 L HN 0.221 nan 8.230 nan 0.000 0.429 264 R N 2.945 123.433 120.500 -0.020 0.000 2.560 264 R HA 0.634 4.972 4.340 -0.002 0.000 0.270 264 R C -1.248 175.045 176.300 -0.011 0.000 1.074 264 R CA -0.667 55.422 56.100 -0.017 0.000 1.140 264 R CB 1.445 31.742 30.300 -0.004 0.000 1.073 264 R HN 0.514 nan 8.270 nan 0.000 0.527 265 V N 2.018 121.927 119.914 -0.008 0.000 2.709 265 V HA 0.281 4.400 4.120 -0.002 0.000 0.308 265 V C -0.272 175.838 176.094 0.027 0.000 1.062 265 V CA -0.861 61.441 62.300 0.004 0.000 0.901 265 V CB 2.185 33.999 31.823 -0.015 0.000 1.003 265 V HN 0.685 nan 8.190 nan 0.000 0.425 266 E N 2.351 122.573 120.200 0.038 0.000 2.281 266 E HA 0.847 5.196 4.350 -0.002 0.000 0.257 266 E C -0.269 176.361 176.600 0.050 0.000 0.971 266 E CA -0.438 55.993 56.400 0.052 0.000 0.839 266 E CB 2.150 31.884 29.700 0.057 0.000 1.238 266 E HN 0.629 nan 8.360 nan 0.000 0.412 267 L N 0.000 121.254 121.223 0.052 0.000 2.949 267 L HA 0.000 4.339 4.340 -0.002 0.000 0.249 267 L CA 0.000 54.847 54.840 0.011 0.000 0.813 267 L CB 0.000 41.977 42.059 -0.136 0.000 0.961 267 L HN 0.000 nan 8.230 nan 0.000 0.502