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 3gug_1_A DATA FIRST_RESID 6 DATA SEQUENCE QCVKLNDGHF MPVLGFGTYA PAEVPKSKAL EATKLAIEAG FRHIDSAHLY DATA SEQUENCE NNEEQVGLAI RSKIADGSVK REDIFYTSKL WCNSHRPELV RPALERSLKN DATA SEQUENCE LQLDYVDLYL IHFPVSVKPG EEVIPKDENG KILFDTVDLC ATWEAVEKCK DATA SEQUENCE DAGLAKSIGV SNFNRRQLEM ILNKPGLKYK PVCNQVECHP YFNQRKLLDF DATA SEQUENCE CKSKDIVLVA YSALGSHREE PWVDPNSPVL LEDPVLCALA KKHKRTPALI DATA SEQUENCE ALRYQLQRGV VVLAKSYNEQ RIRQNVQVFE FQLTSEEMKA IDGLNRNVRY DATA SEQUENCE LTVDIFAGPP NYPFSDEY 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 6 Q HA 0.000 nan 4.340 nan 0.000 0.214 6 Q C 0.000 175.990 176.000 -0.016 0.000 1.003 6 Q CA 0.000 55.712 55.803 -0.151 0.000 1.022 6 Q CB 0.000 28.707 28.738 -0.051 0.000 1.108 7 C N -0.323 119.014 119.300 0.063 0.000 3.307 7 C HA 0.812 5.274 4.460 0.004 0.000 0.333 7 C C -1.222 173.875 174.990 0.179 0.000 1.291 7 C CA -0.675 58.425 59.018 0.137 0.000 1.273 7 C CB 1.319 29.171 27.740 0.187 0.000 1.580 7 C HN 0.617 nan 8.230 nan 0.000 0.481 8 V N 1.890 121.875 119.914 0.118 0.000 2.715 8 V HA 0.605 4.727 4.120 0.004 0.000 0.310 8 V C -0.370 175.626 176.094 -0.163 0.000 1.054 8 V CA -0.405 61.907 62.300 0.021 0.000 0.928 8 V CB 1.743 33.552 31.823 -0.022 0.000 1.007 8 V HN 0.834 nan 8.190 nan 0.000 0.437 9 K N 5.997 126.188 120.400 -0.350 0.000 2.276 9 K HA 0.481 4.804 4.320 0.004 0.000 0.285 9 K C -0.593 175.797 176.600 -0.350 0.000 1.062 9 K CA -0.478 55.371 56.287 -0.729 0.000 0.918 9 K CB 0.633 32.659 32.500 -0.790 0.000 1.055 9 K HN 0.697 nan 8.250 nan 0.000 0.477 10 L N 3.065 124.120 121.223 -0.280 0.000 2.466 10 L HA 0.087 4.429 4.340 0.004 0.000 0.257 10 L C 1.563 178.377 176.870 -0.093 0.000 1.189 10 L CA -0.547 54.226 54.840 -0.111 0.000 0.813 10 L CB 0.328 42.385 42.059 -0.004 0.000 1.118 10 L HN 0.766 nan 8.230 nan 0.000 0.471 11 N N -0.101 118.578 118.700 -0.035 0.000 2.520 11 N HA -0.188 4.555 4.740 0.004 0.000 0.185 11 N C 0.681 176.198 175.510 0.012 0.000 1.068 11 N CA 0.953 53.992 53.050 -0.018 0.000 0.911 11 N CB -0.366 38.120 38.487 -0.002 0.000 0.961 11 N HN 0.697 nan 8.380 nan 0.000 0.446 12 D N -2.147 118.272 120.400 0.033 0.000 2.340 12 D HA 0.198 4.840 4.640 0.004 0.000 0.217 12 D C 1.237 177.542 176.300 0.007 0.000 1.081 12 D CA 0.194 54.230 54.000 0.060 0.000 0.842 12 D CB -0.312 40.548 40.800 0.101 0.000 0.934 12 D HN 0.304 nan 8.370 nan 0.000 0.511 13 G N -0.296 108.465 108.800 -0.065 0.000 2.213 13 G HA2 -0.245 3.717 3.960 0.004 0.000 0.236 13 G HA3 -0.245 3.717 3.960 0.004 0.000 0.236 13 G C 0.204 174.986 174.900 -0.196 0.000 0.991 13 G CA -0.041 44.972 45.100 -0.144 0.000 0.629 13 G HN 0.520 nan 8.290 nan 0.000 0.517 14 H N -0.847 118.188 119.070 -0.057 0.000 2.508 14 H HA 0.626 5.185 4.556 0.004 0.000 0.358 14 H C -0.441 174.849 175.328 -0.064 0.000 1.212 14 H CA 0.150 56.230 56.048 0.053 0.000 1.356 14 H CB 0.858 30.683 29.762 0.105 0.000 1.525 14 H HN 0.077 nan 8.280 nan 0.000 0.578 15 F N 1.192 121.285 119.950 0.238 0.000 2.495 15 F HA 0.290 4.819 4.527 0.004 0.000 0.327 15 F C 0.413 176.218 175.800 0.008 0.000 1.103 15 F CA -0.595 57.464 58.000 0.099 0.000 0.949 15 F CB 1.486 40.526 39.000 0.067 0.000 1.142 15 F HN 0.203 nan 8.300 nan 0.000 0.457 16 M N 6.254 125.809 119.600 -0.074 0.000 2.190 16 M HA 0.521 5.003 4.480 0.004 0.000 0.312 16 M C -2.884 173.254 176.300 -0.270 0.000 0.990 16 M CA -1.977 52.954 55.300 -0.614 0.000 0.927 16 M CB 2.050 34.159 32.600 -0.817 0.000 1.571 16 M HN 0.167 nan 8.290 nan 0.000 0.427 17 P HA -0.047 nan 4.420 nan 0.000 0.264 17 P C 0.858 178.269 177.300 0.186 0.000 1.193 17 P CA -0.147 62.988 63.100 0.059 0.000 0.763 17 P CB 0.484 32.282 31.700 0.162 0.000 0.810 18 V N 2.108 122.142 119.914 0.199 0.000 2.970 18 V HA -0.011 4.111 4.120 0.004 0.000 0.260 18 V C 0.689 176.901 176.094 0.197 0.000 1.100 18 V CA 0.987 63.402 62.300 0.192 0.000 1.122 18 V CB -0.879 31.051 31.823 0.179 0.000 0.721 18 V HN 0.290 nan 8.190 nan 0.000 0.483 19 L N 1.984 123.373 121.223 0.276 0.000 2.305 19 L HA 0.918 5.261 4.340 0.004 0.000 0.284 19 L C 0.146 177.163 176.870 0.245 0.000 1.013 19 L CA -0.008 54.957 54.840 0.208 0.000 0.819 19 L CB 0.979 43.142 42.059 0.174 0.000 1.227 19 L HN 0.166 nan 8.230 nan 0.000 0.417 20 G N 3.380 112.213 108.800 0.055 0.000 2.448 20 G HA2 0.448 4.410 3.960 0.004 0.000 0.324 20 G HA3 0.448 4.410 3.960 0.004 0.000 0.324 20 G C -1.650 173.338 174.900 0.147 0.000 1.203 20 G CA -0.515 44.474 45.100 -0.185 0.000 0.954 20 G HN 0.508 nan 8.290 nan 0.000 0.480 21 F N 2.343 122.243 119.950 -0.082 0.000 2.391 21 F HA 0.606 5.135 4.527 0.005 0.000 0.359 21 F C 0.689 176.415 175.800 -0.123 0.000 1.122 21 F CA -1.132 56.631 58.000 -0.396 0.000 1.120 21 F CB 1.040 39.632 39.000 -0.680 0.000 1.142 21 F HN 0.530 nan 8.300 nan 0.000 0.483 22 G N 3.174 111.574 108.800 -0.668 0.000 2.403 22 G HA2 0.368 4.330 3.960 0.004 0.000 0.259 22 G HA3 0.368 4.330 3.960 0.004 0.000 0.259 22 G C 0.494 174.980 174.900 -0.689 0.000 1.244 22 G CA 0.095 44.917 45.100 -0.463 0.000 0.849 22 G HN 0.855 nan 8.290 nan 0.000 0.532 23 T N -0.639 113.776 114.554 -0.232 0.000 3.040 23 T HA 0.129 4.481 4.350 0.004 0.000 0.266 23 T C 0.430 175.104 174.700 -0.043 0.000 1.005 23 T CA -0.397 61.686 62.100 -0.028 0.000 0.906 23 T CB -0.260 68.740 68.868 0.220 0.000 1.082 23 T HN 0.400 nan 8.240 nan 0.000 0.531 24 Y N 2.882 122.902 120.300 -0.467 0.000 2.526 24 Y HA 0.481 5.032 4.550 0.002 0.000 0.330 24 Y C 0.076 175.646 175.900 -0.551 0.000 1.156 24 Y CA -0.690 56.924 58.100 -0.811 0.000 1.419 24 Y CB 0.104 37.814 38.460 -1.249 0.000 1.250 24 Y HN 0.413 nan 8.280 nan 0.000 0.540 25 A N 7.683 129.800 122.820 -1.171 0.000 2.413 25 A HA 0.693 5.015 4.320 0.004 0.000 0.307 25 A C -2.821 174.019 177.584 -1.241 0.000 1.087 25 A CA -2.234 49.171 52.037 -1.054 0.000 0.750 25 A CB 1.001 19.454 19.000 -0.912 0.000 1.296 25 A HN 0.619 nan 8.150 nan 0.000 0.423 26 P HA 0.111 nan 4.420 nan 0.000 0.266 26 P C 1.037 178.105 177.300 -0.387 0.000 1.186 26 P CA 0.874 63.682 63.100 -0.486 0.000 0.767 26 P CB 0.637 32.177 31.700 -0.266 0.000 0.820 27 A N 3.655 126.331 122.820 -0.240 0.000 1.958 27 A HA -0.273 4.050 4.320 0.004 0.000 0.221 27 A C 1.891 179.403 177.584 -0.121 0.000 1.178 27 A CA 2.166 54.111 52.037 -0.153 0.000 0.642 27 A CB -1.173 17.797 19.000 -0.050 0.000 0.816 27 A HN 0.758 nan 8.150 nan 0.000 0.453 28 E N -0.183 119.953 120.200 -0.106 0.000 2.268 28 E HA -0.011 4.342 4.350 0.004 0.000 0.195 28 E C -0.056 176.497 176.600 -0.079 0.000 0.995 28 E CA 0.803 57.156 56.400 -0.077 0.000 0.836 28 E CB -0.484 29.180 29.700 -0.060 0.000 0.763 28 E HN 0.290 nan 8.360 nan 0.000 0.491 29 V N 3.789 123.632 119.914 -0.119 0.000 2.439 29 V HA 0.146 4.268 4.120 0.004 0.000 0.271 29 V C -2.005 174.060 176.094 -0.048 0.000 1.040 29 V CA -1.471 60.777 62.300 -0.088 0.000 1.002 29 V CB 0.425 32.154 31.823 -0.156 0.000 1.000 29 V HN 0.147 nan 8.190 nan 0.000 0.477 30 P HA 0.131 nan 4.420 nan 0.000 0.266 30 P C 0.758 178.066 177.300 0.013 0.000 1.195 30 P CA -0.154 62.944 63.100 -0.005 0.000 0.768 30 P CB 0.624 32.325 31.700 0.003 0.000 0.838 31 K N 1.199 121.599 120.400 -0.001 0.000 2.074 31 K HA -0.171 4.151 4.320 0.004 0.000 0.209 31 K C 2.066 178.669 176.600 0.004 0.000 1.048 31 K CA 2.072 58.363 56.287 0.006 0.000 0.926 31 K CB -0.509 31.988 32.500 -0.005 0.000 0.713 31 K HN 0.572 nan 8.250 nan 0.000 0.444 32 S N 1.598 117.295 115.700 -0.005 0.000 2.392 32 S HA -0.198 4.274 4.470 0.004 0.000 0.232 32 S C 1.725 176.299 174.600 -0.043 0.000 1.041 32 S CA 1.150 59.338 58.200 -0.020 0.000 1.026 32 S CB -0.256 62.935 63.200 -0.016 0.000 0.845 32 S HN 0.176 nan 8.310 nan 0.000 0.465 33 K N 1.882 122.266 120.400 -0.027 0.000 2.209 33 K HA 0.116 4.438 4.320 0.004 0.000 0.204 33 K C 2.428 178.813 176.600 -0.357 0.000 1.048 33 K CA 1.169 57.403 56.287 -0.088 0.000 0.940 33 K CB -0.847 31.714 32.500 0.100 0.000 0.729 33 K HN 0.563 nan 8.250 nan 0.000 0.451 34 A N 1.365 124.053 122.820 -0.220 0.000 1.969 34 A HA -0.109 4.213 4.320 0.004 0.000 0.218 34 A C 2.170 179.651 177.584 -0.172 0.000 1.169 34 A CA 0.984 52.867 52.037 -0.257 0.000 0.635 34 A CB -0.346 18.678 19.000 0.040 0.000 0.810 34 A HN 0.274 nan 8.150 nan 0.000 0.445 35 L N -0.537 120.618 121.223 -0.114 0.000 2.044 35 L HA -0.018 4.324 4.340 0.004 0.000 0.205 35 L C 2.151 178.956 176.870 -0.108 0.000 1.075 35 L CA 2.702 57.494 54.840 -0.080 0.000 0.747 35 L CB -0.488 41.540 42.059 -0.051 0.000 0.903 35 L HN 0.311 nan 8.230 nan 0.000 0.435 36 E N 0.422 120.543 120.200 -0.132 0.000 2.047 36 E HA -0.150 4.202 4.350 0.004 0.000 0.191 36 E C 2.147 178.651 176.600 -0.161 0.000 0.987 36 E CA 1.657 57.984 56.400 -0.122 0.000 0.799 36 E CB -0.527 29.116 29.700 -0.095 0.000 0.752 36 E HN 0.579 nan 8.360 nan 0.000 0.449 37 A N -0.350 122.316 122.820 -0.257 0.000 1.892 37 A HA -0.248 4.074 4.320 0.004 0.000 0.218 37 A C 2.474 179.900 177.584 -0.265 0.000 1.188 37 A CA 2.471 54.355 52.037 -0.255 0.000 0.631 37 A CB -1.232 17.455 19.000 -0.521 0.000 0.822 37 A HN 0.395 nan 8.150 nan 0.000 0.447 38 T N -0.238 114.218 114.554 -0.163 0.000 2.777 38 T HA -0.103 4.250 4.350 0.004 0.000 0.266 38 T C 1.914 176.495 174.700 -0.197 0.000 1.040 38 T CA 1.613 63.627 62.100 -0.144 0.000 1.141 38 T CB -0.172 68.736 68.868 0.066 0.000 0.868 38 T HN 0.560 nan 8.240 nan 0.000 0.444 39 K N 0.834 121.154 120.400 -0.133 0.000 2.026 39 K HA 0.046 4.368 4.320 0.004 0.000 0.208 39 K C 2.278 178.812 176.600 -0.110 0.000 1.048 39 K CA 0.977 57.206 56.287 -0.096 0.000 0.929 39 K CB -0.416 32.043 32.500 -0.069 0.000 0.713 39 K HN 0.273 nan 8.250 nan 0.000 0.439 40 L N 0.726 121.868 121.223 -0.135 0.000 2.042 40 L HA -0.247 4.095 4.340 0.004 0.000 0.210 40 L C 2.645 179.432 176.870 -0.137 0.000 1.076 40 L CA 1.289 56.061 54.840 -0.113 0.000 0.749 40 L CB -0.687 41.313 42.059 -0.098 0.000 0.893 40 L HN 0.242 nan 8.230 nan 0.000 0.432 41 A N 0.420 123.025 122.820 -0.358 0.000 1.883 41 A HA -0.206 4.116 4.320 0.004 0.000 0.217 41 A C 2.191 179.774 177.584 -0.001 0.000 1.186 41 A CA 1.758 53.562 52.037 -0.388 0.000 0.624 41 A CB -0.711 17.326 19.000 -1.605 0.000 0.822 41 A HN 0.359 nan 8.150 nan 0.000 0.444 42 I N 0.543 121.075 120.570 -0.064 0.000 2.127 42 I HA -0.316 3.857 4.170 0.004 0.000 0.241 42 I C 2.627 178.768 176.117 0.041 0.000 1.075 42 I CA 1.863 63.185 61.300 0.038 0.000 1.334 42 I CB -0.643 37.369 38.000 0.021 0.000 1.040 42 I HN 0.569 nan 8.210 nan 0.000 0.405 43 E N 1.877 122.082 120.200 0.008 0.000 2.153 43 E HA -0.222 4.130 4.350 0.004 0.000 0.194 43 E C 2.205 178.822 176.600 0.029 0.000 0.988 43 E CA 1.426 57.834 56.400 0.013 0.000 0.811 43 E CB -0.426 29.273 29.700 -0.001 0.000 0.746 43 E HN 0.530 nan 8.360 nan 0.000 0.466 44 A N 1.030 123.880 122.820 0.050 0.000 2.067 44 A HA 0.139 4.461 4.320 0.004 0.000 0.219 44 A C 2.078 179.681 177.584 0.031 0.000 1.158 44 A CA 1.550 53.624 52.037 0.063 0.000 0.661 44 A CB -0.343 18.730 19.000 0.122 0.000 0.801 44 A HN 0.544 nan 8.150 nan 0.000 0.452 45 G N -3.177 105.652 108.800 0.048 0.000 2.273 45 G HA2 -0.101 3.861 3.960 0.004 0.000 0.162 45 G HA3 -0.101 3.861 3.960 0.004 0.000 0.162 45 G C 0.004 174.922 174.900 0.030 0.000 1.006 45 G CA -0.280 44.823 45.100 0.006 0.000 0.704 45 G HN 0.241 nan 8.290 nan 0.000 0.487 46 F N 1.240 121.228 119.950 0.064 0.000 2.471 46 F HA 0.602 5.132 4.527 0.005 0.000 0.353 46 F C 1.735 177.616 175.800 0.135 0.000 1.113 46 F CA 0.047 58.119 58.000 0.120 0.000 1.262 46 F CB 0.909 39.965 39.000 0.093 0.000 1.146 46 F HN -0.125 nan 8.300 nan 0.000 0.578 47 R N 0.523 121.261 120.500 0.396 0.000 2.544 47 R HA 0.053 4.396 4.340 0.004 0.000 0.303 47 R C -0.468 176.095 176.300 0.438 0.000 0.939 47 R CA -0.131 56.162 56.100 0.322 0.000 1.102 47 R CB 0.002 30.433 30.300 0.219 0.000 1.440 47 R HN 0.695 nan 8.270 nan 0.000 0.532 48 H N 1.049 120.344 119.070 0.374 0.000 2.476 48 H HA 0.421 4.979 4.556 0.003 0.000 0.328 48 H C -0.769 174.807 175.328 0.414 0.000 1.073 48 H CA -0.558 55.729 56.048 0.397 0.000 1.229 48 H CB 0.926 30.848 29.762 0.266 0.000 1.432 48 H HN -0.184 nan 8.280 nan 0.000 0.477 49 I N 4.626 125.610 120.570 0.690 0.000 2.498 49 I HA 0.129 4.302 4.170 0.004 0.000 0.290 49 I C -0.679 175.648 176.117 0.350 0.000 1.032 49 I CA -0.537 61.064 61.300 0.502 0.000 1.073 49 I CB 1.603 39.928 38.000 0.542 0.000 1.251 49 I HN 0.752 nan 8.210 nan 0.000 0.426 50 D N 3.802 124.339 120.400 0.228 0.000 2.481 50 D HA 0.542 5.184 4.640 0.004 0.000 0.246 50 D C -0.737 175.664 176.300 0.169 0.000 1.109 50 D CA 0.087 54.164 54.000 0.128 0.000 0.845 50 D CB 1.429 42.307 40.800 0.130 0.000 1.160 50 D HN 0.502 nan 8.370 nan 0.000 0.534 51 S N 2.097 117.813 115.700 0.027 0.000 2.806 51 S HA 0.980 5.452 4.470 0.004 0.000 0.306 51 S C -1.682 172.694 174.600 -0.374 0.000 1.167 51 S CA -0.296 57.954 58.200 0.083 0.000 0.847 51 S CB 1.341 64.709 63.200 0.278 0.000 1.216 51 S HN 0.705 nan 8.310 nan 0.000 0.532 52 A N 0.088 122.473 122.820 -0.725 0.000 2.599 52 A HA 0.538 4.860 4.320 0.004 0.000 0.294 52 A C 0.006 177.455 177.584 -0.224 0.000 1.055 52 A CA -0.102 51.640 52.037 -0.491 0.000 0.683 52 A CB 0.088 18.706 19.000 -0.638 0.000 1.278 52 A HN 1.115 nan 8.150 nan 0.000 0.412 53 H N 0.979 120.043 119.070 -0.010 0.000 2.330 53 H HA -0.250 4.307 4.556 0.002 0.000 0.290 53 H C 1.607 176.921 175.328 -0.023 0.000 1.111 53 H CA 3.100 59.182 56.048 0.056 0.000 1.226 53 H CB 0.024 29.883 29.762 0.162 0.000 1.355 53 H HN 0.638 nan 8.280 nan 0.000 0.485 54 L N -0.206 120.962 121.223 -0.092 0.000 2.089 54 L HA -0.264 4.079 4.340 0.004 0.000 0.213 54 L C 1.545 178.402 176.870 -0.022 0.000 1.079 54 L CA 1.700 56.360 54.840 -0.299 0.000 0.758 54 L CB -0.803 40.944 42.059 -0.519 0.000 0.891 54 L HN 0.407 nan 8.230 nan 0.000 0.433 55 Y N -0.920 119.351 120.300 -0.049 0.000 2.561 55 Y HA 0.063 4.615 4.550 0.003 0.000 0.291 55 Y C 1.647 177.492 175.900 -0.092 0.000 1.141 55 Y CA 0.013 58.111 58.100 -0.003 0.000 1.303 55 Y CB -1.274 37.239 38.460 0.087 0.000 1.015 55 Y HN 0.396 nan 8.280 nan 0.000 0.547 56 N N 1.316 120.013 118.700 -0.004 0.000 2.735 56 N HA -0.238 4.504 4.740 0.004 0.000 0.248 56 N C -0.291 175.224 175.510 0.007 0.000 1.083 56 N CA 0.990 54.003 53.050 -0.060 0.000 0.703 56 N CB -1.459 36.979 38.487 -0.082 0.000 1.005 56 N HN 0.646 nan 8.380 nan 0.000 0.550 57 N N -1.907 116.834 118.700 0.068 0.000 2.116 57 N HA 0.113 4.855 4.740 0.004 0.000 0.230 57 N C 0.641 176.208 175.510 0.095 0.000 1.326 57 N CA -0.086 53.015 53.050 0.085 0.000 0.867 57 N CB -0.045 38.519 38.487 0.129 0.000 1.174 57 N HN 0.322 nan 8.380 nan 0.000 0.506 58 E N 0.677 120.933 120.200 0.094 0.000 2.338 58 E HA -0.168 4.184 4.350 0.004 0.000 0.197 58 E C 1.138 177.759 176.600 0.036 0.000 1.007 58 E CA 0.688 57.151 56.400 0.103 0.000 0.849 58 E CB 0.224 30.004 29.700 0.132 0.000 0.774 58 E HN 0.652 nan 8.360 nan 0.000 0.506 59 E N 0.693 120.908 120.200 0.025 0.000 2.112 59 E HA -0.199 4.153 4.350 0.004 0.000 0.190 59 E C 1.800 178.395 176.600 -0.008 0.000 0.979 59 E CA 0.811 57.211 56.400 0.000 0.000 0.814 59 E CB 0.229 29.931 29.700 0.003 0.000 0.762 59 E HN 0.052 nan 8.360 nan 0.000 0.460 60 Q N 0.041 119.846 119.800 0.008 0.000 2.083 60 Q HA -0.041 4.302 4.340 0.004 0.000 0.198 60 Q C 2.187 178.189 176.000 0.003 0.000 0.969 60 Q CA 1.304 57.108 55.803 0.001 0.000 0.838 60 Q CB -0.007 28.735 28.738 0.006 0.000 0.900 60 Q HN 0.170 nan 8.270 nan 0.000 0.436 61 V N 0.058 119.993 119.914 0.035 0.000 2.307 61 V HA -0.167 3.955 4.120 0.004 0.000 0.245 61 V C 2.135 178.209 176.094 -0.035 0.000 1.045 61 V CA 1.895 64.227 62.300 0.054 0.000 1.024 61 V CB -1.348 30.576 31.823 0.168 0.000 0.651 61 V HN 0.514 nan 8.190 nan 0.000 0.449 62 G N -0.079 108.661 108.800 -0.099 0.000 2.476 62 G HA2 -0.256 3.706 3.960 0.004 0.000 0.218 62 G HA3 -0.256 3.706 3.960 0.004 0.000 0.218 62 G C 1.618 176.455 174.900 -0.105 0.000 1.164 62 G CA 1.163 46.164 45.100 -0.165 0.000 0.768 62 G HN 0.424 nan 8.290 nan 0.000 0.560 63 L N 0.560 121.743 121.223 -0.066 0.000 1.989 63 L HA -0.173 4.169 4.340 0.004 0.000 0.211 63 L C 3.493 180.334 176.870 -0.047 0.000 1.071 63 L CA 1.341 56.150 54.840 -0.051 0.000 0.749 63 L CB -0.571 41.465 42.059 -0.037 0.000 0.890 63 L HN 0.354 nan 8.230 nan 0.000 0.431 64 A N 0.289 123.085 122.820 -0.040 0.000 1.873 64 A HA -0.254 4.068 4.320 0.004 0.000 0.218 64 A C 2.140 179.705 177.584 -0.032 0.000 1.193 64 A CA 2.021 54.037 52.037 -0.034 0.000 0.629 64 A CB -0.798 18.187 19.000 -0.025 0.000 0.826 64 A HN 0.400 nan 8.150 nan 0.000 0.447 65 I N -1.130 119.417 120.570 -0.039 0.000 2.179 65 I HA -0.261 3.911 4.170 0.004 0.000 0.242 65 I C 2.801 178.889 176.117 -0.049 0.000 1.088 65 I CA 1.483 62.760 61.300 -0.037 0.000 1.357 65 I CB -0.322 37.634 38.000 -0.073 0.000 1.051 65 I HN 0.279 nan 8.210 nan 0.000 0.409 66 R N 0.406 120.865 120.500 -0.068 0.000 2.115 66 R HA -0.120 4.222 4.340 0.004 0.000 0.230 66 R C 2.527 178.801 176.300 -0.042 0.000 1.111 66 R CA 1.636 57.699 56.100 -0.063 0.000 0.976 66 R CB -0.390 29.866 30.300 -0.074 0.000 0.870 66 R HN 0.453 nan 8.270 nan 0.000 0.445 67 S N 0.738 116.416 115.700 -0.037 0.000 2.423 67 S HA -0.051 4.421 4.470 0.004 0.000 0.231 67 S C 1.710 176.297 174.600 -0.022 0.000 1.014 67 S CA 0.742 58.925 58.200 -0.028 0.000 0.965 67 S CB 0.091 63.274 63.200 -0.028 0.000 0.785 67 S HN 0.114 nan 8.310 nan 0.000 0.495 68 K N 0.895 121.284 120.400 -0.020 0.000 2.243 68 K HA 0.264 4.586 4.320 0.004 0.000 0.201 68 K C 1.948 178.545 176.600 -0.006 0.000 1.051 68 K CA 0.669 56.950 56.287 -0.010 0.000 0.970 68 K CB -0.327 32.171 32.500 -0.003 0.000 0.755 68 K HN 0.505 nan 8.250 nan 0.000 0.465 69 I N 0.908 121.472 120.570 -0.011 0.000 2.233 69 I HA -0.193 3.979 4.170 0.004 0.000 0.243 69 I C 2.490 178.601 176.117 -0.011 0.000 1.093 69 I CA 0.927 62.221 61.300 -0.010 0.000 1.380 69 I CB -0.434 37.554 38.000 -0.019 0.000 1.067 69 I HN -0.013 nan 8.210 nan 0.000 0.413 70 A N 1.548 124.358 122.820 -0.016 0.000 1.908 70 A HA -0.273 4.049 4.320 0.004 0.000 0.218 70 A C 1.815 179.393 177.584 -0.011 0.000 1.181 70 A CA 2.336 54.364 52.037 -0.015 0.000 0.627 70 A CB -0.802 18.187 19.000 -0.019 0.000 0.818 70 A HN 0.614 nan 8.150 nan 0.000 0.445 71 D N -2.047 118.347 120.400 -0.010 0.000 2.349 71 D HA 0.273 4.915 4.640 0.004 0.000 0.224 71 D C 1.126 177.424 176.300 -0.004 0.000 1.029 71 D CA 0.980 54.976 54.000 -0.008 0.000 0.879 71 D CB -0.645 40.149 40.800 -0.009 0.000 0.906 71 D HN 0.872 nan 8.370 nan 0.000 0.528 72 G N -0.517 108.281 108.800 -0.003 0.000 2.159 72 G HA2 -0.358 3.604 3.960 0.004 0.000 0.256 72 G HA3 -0.358 3.604 3.960 0.004 0.000 0.256 72 G C 1.271 176.173 174.900 0.003 0.000 0.977 72 G CA 0.558 45.658 45.100 0.000 0.000 0.652 72 G HN 0.360 nan 8.290 nan 0.000 0.531 73 S N -1.196 114.506 115.700 0.004 0.000 2.355 73 S HA 0.263 4.735 4.470 0.004 0.000 0.222 73 S C 1.373 175.981 174.600 0.014 0.000 1.031 73 S CA 1.484 59.689 58.200 0.007 0.000 0.993 73 S CB -0.081 63.123 63.200 0.007 0.000 0.859 73 S HN 1.692 nan 8.310 nan 0.000 0.453 74 V N -0.146 119.779 119.914 0.018 0.000 3.155 74 V HA 0.695 4.817 4.120 0.004 0.000 0.313 74 V C -1.024 175.084 176.094 0.023 0.000 1.162 74 V CA -1.519 60.797 62.300 0.027 0.000 1.048 74 V CB 1.900 33.748 31.823 0.043 0.000 1.092 74 V HN 0.338 nan 8.190 nan 0.000 0.447 75 K N -0.076 120.342 120.400 0.031 0.000 2.208 75 K HA 0.650 4.972 4.320 0.004 0.000 0.247 75 K C 0.636 177.262 176.600 0.044 0.000 0.953 75 K CA -0.899 55.406 56.287 0.031 0.000 0.837 75 K CB 2.227 34.747 32.500 0.032 0.000 1.131 75 K HN 0.553 nan 8.250 nan 0.000 0.431 76 R N 1.424 121.944 120.500 0.033 0.000 2.159 76 R HA -0.237 4.105 4.340 0.004 0.000 0.252 76 R C 0.956 177.314 176.300 0.097 0.000 1.144 76 R CA 2.292 58.412 56.100 0.032 0.000 0.961 76 R CB -0.613 29.688 30.300 0.002 0.000 0.877 76 R HN 0.873 nan 8.270 nan 0.000 0.444 77 E N 0.089 120.360 120.200 0.119 0.000 2.401 77 E HA -0.121 4.231 4.350 0.004 0.000 0.199 77 E C 0.958 177.641 176.600 0.138 0.000 1.023 77 E CA 1.332 57.819 56.400 0.145 0.000 0.859 77 E CB -0.045 29.722 29.700 0.111 0.000 0.780 77 E HN 0.473 nan 8.360 nan 0.000 0.523 78 D N -0.488 119.981 120.400 0.116 0.000 2.354 78 D HA 0.014 4.656 4.640 0.004 0.000 0.209 78 D C 0.166 176.563 176.300 0.162 0.000 1.015 78 D CA 0.238 54.307 54.000 0.116 0.000 0.867 78 D CB 0.528 41.376 40.800 0.080 0.000 0.933 78 D HN 0.108 nan 8.370 nan 0.000 0.520 79 I N 1.081 121.756 120.570 0.174 0.000 2.359 79 I HA 0.220 4.392 4.170 0.004 0.000 0.294 79 I C -0.410 175.879 176.117 0.286 0.000 0.987 79 I CA -0.838 60.595 61.300 0.221 0.000 1.225 79 I CB 0.819 38.916 38.000 0.161 0.000 1.366 79 I HN -0.220 nan 8.210 nan 0.000 0.466 80 F N 8.405 128.464 119.950 0.182 0.000 2.375 80 F HA 0.371 4.901 4.527 0.004 0.000 0.361 80 F C -0.981 174.932 175.800 0.189 0.000 1.117 80 F CA -0.731 57.347 58.000 0.130 0.000 1.037 80 F CB 0.756 39.755 39.000 -0.002 0.000 1.192 80 F HN 0.368 nan 8.300 nan 0.000 0.452 81 Y N 5.092 125.329 120.300 -0.105 0.000 2.335 81 Y HA 0.532 5.083 4.550 0.002 0.000 0.338 81 Y C -0.635 175.218 175.900 -0.079 0.000 0.977 81 Y CA -0.544 57.563 58.100 0.012 0.000 1.114 81 Y CB 1.345 39.805 38.460 -0.001 0.000 1.182 81 Y HN 0.532 nan 8.280 nan 0.000 0.463 82 T N 4.886 118.991 114.554 -0.748 0.000 2.824 82 T HA 0.466 4.818 4.350 0.004 0.000 0.280 82 T C -0.681 173.567 174.700 -0.754 0.000 0.995 82 T CA -0.569 61.228 62.100 -0.506 0.000 1.009 82 T CB 1.332 70.161 68.868 -0.066 0.000 0.955 82 T HN 0.618 nan 8.240 nan 0.000 0.452 83 S N 2.061 117.624 115.700 -0.229 0.000 2.715 83 S HA 0.754 5.226 4.470 0.004 0.000 0.307 83 S C -1.454 173.143 174.600 -0.004 0.000 1.119 83 S CA -0.882 57.319 58.200 0.002 0.000 0.937 83 S CB 0.967 64.367 63.200 0.333 0.000 1.150 83 S HN 0.618 nan 8.310 nan 0.000 0.521 84 K N 1.186 121.557 120.400 -0.049 0.000 2.468 84 K HA 0.440 4.762 4.320 0.004 0.000 0.252 84 K C -1.652 174.909 176.600 -0.065 0.000 0.932 84 K CA -0.786 55.363 56.287 -0.231 0.000 0.794 84 K CB 1.876 34.194 32.500 -0.305 0.000 1.241 84 K HN 0.444 nan 8.250 nan 0.000 0.428 85 L N 3.536 124.572 121.223 -0.313 0.000 2.361 85 L HA 0.222 4.564 4.340 0.004 0.000 0.278 85 L C -0.352 176.724 176.870 0.343 0.000 1.113 85 L CA 0.045 54.910 54.840 0.042 0.000 0.849 85 L CB 0.172 42.211 42.059 -0.034 0.000 1.155 85 L HN 0.651 nan 8.230 nan 0.000 0.452 86 W N 5.875 127.297 121.300 0.202 0.000 2.129 86 W HA 0.112 4.769 4.660 -0.005 0.000 0.349 86 W C 0.857 177.437 176.519 0.101 0.000 1.279 86 W CA -0.943 56.522 57.345 0.199 0.000 1.306 86 W CB 1.366 30.957 29.460 0.219 0.000 1.140 86 W HN 0.669 nan 8.180 nan 0.000 0.613 87 C N 2.322 120.788 119.300 -1.390 0.000 2.409 87 C HA -0.269 4.193 4.460 0.004 0.000 0.284 87 C C 2.307 176.799 174.990 -0.830 0.000 1.354 87 C CA 1.404 59.599 59.018 -1.371 0.000 1.787 87 C CB -1.756 25.169 27.740 -1.358 0.000 1.900 87 C HN 0.703 nan 8.230 nan 0.000 0.520 88 N N 0.552 119.017 118.700 -0.391 0.000 2.461 88 N HA -0.040 4.702 4.740 0.004 0.000 0.188 88 N C 0.597 176.094 175.510 -0.022 0.000 1.134 88 N CA 0.705 53.708 53.050 -0.079 0.000 0.878 88 N CB -0.365 38.213 38.487 0.151 0.000 0.972 88 N HN 0.424 nan 8.380 nan 0.000 0.456 89 S N -0.799 114.890 115.700 -0.018 0.000 2.741 89 S HA 0.202 4.674 4.470 0.004 0.000 0.247 89 S C 0.516 175.222 174.600 0.177 0.000 1.050 89 S CA -0.643 57.605 58.200 0.081 0.000 1.025 89 S CB -0.359 62.902 63.200 0.101 0.000 0.897 89 S HN 0.423 nan 8.310 nan 0.000 0.508 90 H N 1.708 120.791 119.070 0.022 0.000 2.421 90 H HA 0.063 4.632 4.556 0.022 0.000 0.298 90 H C 0.799 176.157 175.328 0.049 0.000 1.087 90 H CA 0.403 56.474 56.048 0.038 0.000 1.330 90 H CB 0.202 29.971 29.762 0.011 0.000 1.388 90 H HN 0.210 nan 8.280 nan 0.000 0.526 91 R N 1.814 122.409 120.500 0.158 0.000 2.538 91 R HA -0.060 4.282 4.340 0.004 0.000 0.282 91 R C -1.625 174.729 176.300 0.090 0.000 1.009 91 R CA -1.197 54.963 56.100 0.100 0.000 1.063 91 R CB 0.223 30.564 30.300 0.069 0.000 0.945 91 R HN 0.230 nan 8.270 nan 0.000 0.414 92 P HA -0.282 nan 4.420 nan 0.000 0.216 92 P C 1.014 178.345 177.300 0.051 0.000 1.157 92 P CA 1.482 64.619 63.100 0.061 0.000 0.880 92 P CB 0.046 31.774 31.700 0.048 0.000 0.791 93 E N 0.420 120.647 120.200 0.045 0.000 2.265 93 E HA -0.141 4.211 4.350 0.004 0.000 0.196 93 E C 1.741 178.366 176.600 0.041 0.000 0.996 93 E CA 1.028 57.451 56.400 0.037 0.000 0.832 93 E CB -1.030 28.689 29.700 0.031 0.000 0.756 93 E HN 0.322 nan 8.360 nan 0.000 0.491 94 L N 0.724 121.980 121.223 0.055 0.000 2.567 94 L HA 0.075 4.418 4.340 0.004 0.000 0.225 94 L C 2.246 179.163 176.870 0.078 0.000 1.119 94 L CA -0.172 54.704 54.840 0.060 0.000 0.871 94 L CB 0.274 42.371 42.059 0.065 0.000 1.036 94 L HN -0.060 nan 8.230 nan 0.000 0.459 95 V N 0.172 120.139 119.914 0.090 0.000 2.255 95 V HA -0.227 3.895 4.120 0.004 0.000 0.243 95 V C 2.639 178.792 176.094 0.098 0.000 1.038 95 V CA 1.782 64.160 62.300 0.130 0.000 1.008 95 V CB -0.454 31.442 31.823 0.122 0.000 0.645 95 V HN 0.450 nan 8.190 nan 0.000 0.449 96 R N 0.568 121.093 120.500 0.042 0.000 2.083 96 R HA -0.152 4.190 4.340 0.004 0.000 0.237 96 R C -0.072 176.221 176.300 -0.012 0.000 1.137 96 R CA 1.994 58.089 56.100 -0.008 0.000 0.951 96 R CB -1.405 28.885 30.300 -0.016 0.000 0.851 96 R HN 0.414 nan 8.270 nan 0.000 0.434 97 P HA -0.168 nan 4.420 nan 0.000 0.217 97 P C 0.757 178.062 177.300 0.008 0.000 1.151 97 P CA 2.132 65.236 63.100 0.008 0.000 0.849 97 P CB -0.090 31.621 31.700 0.018 0.000 0.787 98 A N -0.899 121.940 122.820 0.032 0.000 1.898 98 A HA -0.158 4.164 4.320 0.004 0.000 0.216 98 A C 2.126 179.736 177.584 0.043 0.000 1.181 98 A CA 1.351 53.411 52.037 0.038 0.000 0.620 98 A CB -1.615 17.446 19.000 0.101 0.000 0.819 98 A HN 0.152 nan 8.150 nan 0.000 0.442 99 L N 0.324 121.531 121.223 -0.026 0.000 2.046 99 L HA -0.155 4.187 4.340 0.004 0.000 0.208 99 L C 2.127 178.913 176.870 -0.139 0.000 1.077 99 L CA 2.416 57.097 54.840 -0.264 0.000 0.747 99 L CB -0.756 40.933 42.059 -0.618 0.000 0.896 99 L HN 0.531 nan 8.230 nan 0.000 0.432 100 E N -0.898 119.252 120.200 -0.084 0.000 2.153 100 E HA -0.260 4.092 4.350 0.004 0.000 0.194 100 E C 2.276 178.864 176.600 -0.020 0.000 0.988 100 E CA 1.109 57.479 56.400 -0.051 0.000 0.811 100 E CB -0.137 29.543 29.700 -0.034 0.000 0.746 100 E HN 0.455 nan 8.360 nan 0.000 0.466 101 R N 0.567 121.068 120.500 0.002 0.000 2.062 101 R HA -0.077 4.265 4.340 0.004 0.000 0.229 101 R C 2.379 178.718 176.300 0.064 0.000 1.128 101 R CA 1.471 57.591 56.100 0.034 0.000 0.960 101 R CB -0.070 30.256 30.300 0.043 0.000 0.855 101 R HN -0.039 nan 8.270 nan 0.000 0.432 102 S N 1.115 116.868 115.700 0.089 0.000 2.365 102 S HA -0.175 4.297 4.470 0.004 0.000 0.225 102 S C 1.859 176.488 174.600 0.048 0.000 1.039 102 S CA 1.578 59.851 58.200 0.122 0.000 1.033 102 S CB -0.289 63.020 63.200 0.181 0.000 0.887 102 S HN 0.282 nan 8.310 nan 0.000 0.447 103 L N 1.160 122.382 121.223 -0.002 0.000 2.017 103 L HA -0.159 4.183 4.340 0.004 0.000 0.208 103 L C 2.551 179.397 176.870 -0.040 0.000 1.073 103 L CA 1.445 56.260 54.840 -0.042 0.000 0.745 103 L CB -0.458 41.566 42.059 -0.059 0.000 0.894 103 L HN 0.277 nan 8.230 nan 0.000 0.432 104 K N 0.086 120.475 120.400 -0.018 0.000 2.063 104 K HA -0.214 4.108 4.320 0.004 0.000 0.208 104 K C 1.947 178.541 176.600 -0.010 0.000 1.048 104 K CA 1.711 57.990 56.287 -0.013 0.000 0.928 104 K CB 0.012 32.513 32.500 0.002 0.000 0.713 104 K HN 0.267 nan 8.250 nan 0.000 0.442 105 N N 0.735 119.441 118.700 0.009 0.000 2.142 105 N HA -0.119 4.623 4.740 0.004 0.000 0.186 105 N C 1.771 177.268 175.510 -0.021 0.000 1.023 105 N CA 1.053 54.111 53.050 0.013 0.000 0.852 105 N CB -0.141 38.378 38.487 0.053 0.000 0.998 105 N HN 0.198 nan 8.380 nan 0.000 0.424 106 L N 0.567 121.760 121.223 -0.049 0.000 2.240 106 L HA 0.013 4.355 4.340 0.004 0.000 0.211 106 L C 0.339 177.137 176.870 -0.121 0.000 1.106 106 L CA 0.379 55.148 54.840 -0.118 0.000 0.793 106 L CB -0.276 41.658 42.059 -0.208 0.000 0.927 106 L HN 0.163 nan 8.230 nan 0.000 0.446 107 Q N 0.233 119.979 119.800 -0.089 0.000 2.453 107 Q HA -0.200 4.142 4.340 0.004 0.000 0.294 107 Q C -0.689 175.238 176.000 -0.122 0.000 1.295 107 Q CA 0.372 56.123 55.803 -0.087 0.000 0.853 107 Q CB -1.672 27.025 28.738 -0.069 0.000 1.193 107 Q HN 0.446 nan 8.270 nan 0.000 0.461 108 L N -1.076 120.053 121.223 -0.156 0.000 2.303 108 L HA 0.379 4.722 4.340 0.004 0.000 0.266 108 L C 1.049 177.815 176.870 -0.173 0.000 1.011 108 L CA -0.920 53.793 54.840 -0.211 0.000 0.818 108 L CB 1.032 42.904 42.059 -0.313 0.000 1.326 108 L HN -0.036 nan 8.230 nan 0.000 0.435 109 D N -0.556 119.723 120.400 -0.202 0.000 2.327 109 D HA 0.047 4.690 4.640 0.004 0.000 0.205 109 D C -0.689 175.619 176.300 0.015 0.000 0.989 109 D CA 1.099 55.058 54.000 -0.068 0.000 0.873 109 D CB 0.604 41.413 40.800 0.015 0.000 0.955 109 D HN 0.400 nan 8.370 nan 0.000 0.515 110 Y N -1.190 119.070 120.300 -0.066 0.000 2.609 110 Y HA 0.465 5.017 4.550 0.003 0.000 0.336 110 Y C -0.814 175.053 175.900 -0.055 0.000 1.129 110 Y CA -1.825 56.229 58.100 -0.077 0.000 1.040 110 Y CB 0.802 39.213 38.460 -0.083 0.000 1.310 110 Y HN -0.248 nan 8.280 nan 0.000 0.460 111 V N -0.678 119.328 119.914 0.154 0.000 2.612 111 V HA 0.426 4.548 4.120 0.004 0.000 0.301 111 V C 0.160 176.328 176.094 0.124 0.000 1.046 111 V CA -0.383 62.019 62.300 0.170 0.000 0.946 111 V CB 1.886 33.809 31.823 0.167 0.000 1.003 111 V HN 0.997 nan 8.190 nan 0.000 0.459 112 D N 1.636 122.001 120.400 -0.059 0.000 2.224 112 D HA 0.083 4.725 4.640 0.004 0.000 0.205 112 D C 0.057 176.046 176.300 -0.518 0.000 0.965 112 D CA 1.352 55.098 54.000 -0.424 0.000 0.852 112 D CB 0.633 40.861 40.800 -0.953 0.000 0.947 112 D HN 0.417 nan 8.370 nan 0.000 0.494 113 L N -0.034 120.984 121.223 -0.343 0.000 2.493 113 L HA 0.322 4.664 4.340 0.004 0.000 0.265 113 L C -2.019 174.885 176.870 0.056 0.000 0.954 113 L CA -0.936 53.824 54.840 -0.133 0.000 0.844 113 L CB 2.171 44.195 42.059 -0.060 0.000 1.302 113 L HN -0.226 nan 8.230 nan 0.000 0.405 114 Y N 5.169 125.431 120.300 -0.064 0.000 2.326 114 Y HA 0.693 5.243 4.550 0.000 0.000 0.329 114 Y C -1.433 174.480 175.900 0.022 0.000 0.973 114 Y CA -0.916 57.168 58.100 -0.027 0.000 1.162 114 Y CB 1.402 39.842 38.460 -0.034 0.000 1.147 114 Y HN 0.522 nan 8.280 nan 0.000 0.456 115 L N 6.627 127.677 121.223 -0.288 0.000 2.325 115 L HA 0.519 4.861 4.340 0.004 0.000 0.278 115 L C -0.183 176.563 176.870 -0.207 0.000 1.023 115 L CA -1.076 53.666 54.840 -0.163 0.000 0.811 115 L CB 1.888 43.889 42.059 -0.096 0.000 1.249 115 L HN 0.535 nan 8.230 nan 0.000 0.431 116 I N 2.069 122.630 120.570 -0.015 0.000 2.664 116 I HA -0.112 4.060 4.170 0.004 0.000 0.284 116 I C 1.315 177.576 176.117 0.240 0.000 1.154 116 I CA 0.400 61.762 61.300 0.103 0.000 1.402 116 I CB 0.374 38.467 38.000 0.156 0.000 1.395 116 I HN 0.707 nan 8.210 nan 0.000 0.545 117 H N 6.100 125.319 119.070 0.248 0.000 2.363 117 H HA 0.074 4.634 4.556 0.007 0.000 0.301 117 H C -0.302 175.321 175.328 0.492 0.000 1.074 117 H CA 0.847 57.102 56.048 0.345 0.000 1.354 117 H CB 0.527 30.562 29.762 0.455 0.000 1.397 117 H HN 0.511 nan 8.280 nan 0.000 0.516 118 F N -0.384 119.836 119.950 0.450 0.000 2.622 118 F HA 0.251 4.777 4.527 -0.002 0.000 0.318 118 F C -2.252 173.678 175.800 0.218 0.000 1.135 118 F CA -2.360 55.827 58.000 0.312 0.000 1.015 118 F CB 1.858 40.980 39.000 0.203 0.000 1.275 118 F HN -0.150 nan 8.300 nan 0.000 0.457 119 P HA 0.012 nan 4.420 nan 0.000 0.242 119 P C -0.187 177.063 177.300 -0.083 0.000 1.197 119 P CA 0.657 63.563 63.100 -0.325 0.000 0.765 119 P CB 0.325 31.483 31.700 -0.903 0.000 0.936 120 V N 0.851 120.836 119.914 0.119 0.000 2.432 120 V HA 0.157 4.279 4.120 0.004 0.000 0.275 120 V C 0.688 176.737 176.094 -0.075 0.000 1.043 120 V CA -0.113 62.214 62.300 0.044 0.000 0.925 120 V CB 1.079 32.923 31.823 0.035 0.000 0.985 120 V HN 0.017 nan 8.190 nan 0.000 0.466 121 S N 3.934 119.593 115.700 -0.069 0.000 2.562 121 S HA 0.665 5.137 4.470 0.004 0.000 0.275 121 S C -0.093 174.385 174.600 -0.203 0.000 1.281 121 S CA -0.609 57.453 58.200 -0.230 0.000 1.045 121 S CB 1.664 64.872 63.200 0.013 0.000 0.962 121 S HN 0.798 nan 8.310 nan 0.000 0.503 122 V N 0.139 119.874 119.914 -0.299 0.000 3.046 122 V HA 0.624 4.747 4.120 0.004 0.000 0.316 122 V C -0.142 175.889 176.094 -0.105 0.000 1.104 122 V CA -1.476 60.711 62.300 -0.187 0.000 1.006 122 V CB 1.364 33.075 31.823 -0.186 0.000 1.058 122 V HN 0.872 nan 8.190 nan 0.000 0.440 123 K N 2.900 123.262 120.400 -0.062 0.000 2.511 123 K HA 0.181 4.504 4.320 0.004 0.000 0.280 123 K C -2.213 174.388 176.600 0.002 0.000 1.008 123 K CA -0.692 55.583 56.287 -0.021 0.000 1.050 123 K CB 0.377 32.867 32.500 -0.016 0.000 0.889 123 K HN 0.667 nan 8.250 nan 0.000 0.484 124 P HA 0.176 nan 4.420 nan 0.000 0.270 124 P C -0.134 177.193 177.300 0.045 0.000 1.223 124 P CA 0.089 63.207 63.100 0.031 0.000 0.785 124 P CB 0.775 32.493 31.700 0.030 0.000 0.923 125 G N 0.593 109.430 108.800 0.061 0.000 2.357 125 G HA2 -0.082 3.880 3.960 0.004 0.000 0.643 125 G HA3 -0.082 3.880 3.960 0.004 0.000 0.643 125 G C -0.187 174.774 174.900 0.101 0.000 1.358 125 G CA -0.574 44.568 45.100 0.069 0.000 0.986 125 G HN 0.411 nan 8.290 nan 0.000 0.620 126 E N -0.571 119.687 120.200 0.097 0.000 2.479 126 E HA 0.091 4.443 4.350 0.004 0.000 0.193 126 E C 0.403 177.078 176.600 0.126 0.000 1.049 126 E CA -0.038 56.435 56.400 0.123 0.000 0.870 126 E CB 0.452 30.211 29.700 0.098 0.000 0.944 126 E HN 0.350 nan 8.360 nan 0.000 0.492 127 E N 0.724 120.992 120.200 0.113 0.000 2.259 127 E HA -0.008 4.344 4.350 0.004 0.000 0.281 127 E C 0.900 177.613 176.600 0.188 0.000 1.037 127 E CA -0.162 56.309 56.400 0.118 0.000 0.854 127 E CB 1.267 31.019 29.700 0.086 0.000 1.051 127 E HN -0.036 nan 8.360 nan 0.000 0.409 128 V N 2.986 123.017 119.914 0.194 0.000 2.649 128 V HA 0.155 4.277 4.120 0.004 0.000 0.248 128 V C 0.989 177.380 176.094 0.494 0.000 1.054 128 V CA 0.648 63.139 62.300 0.317 0.000 1.073 128 V CB -0.263 31.526 31.823 -0.057 0.000 0.699 128 V HN 0.553 nan 8.190 nan 0.000 0.463 129 I N 3.688 124.432 120.570 0.288 0.000 2.502 129 I HA 0.435 4.608 4.170 0.004 0.000 0.276 129 I C -2.826 173.376 176.117 0.142 0.000 1.057 129 I CA -1.700 59.769 61.300 0.281 0.000 1.163 129 I CB 1.134 39.274 38.000 0.234 0.000 1.288 129 I HN 0.184 nan 8.210 nan 0.000 0.479 130 P HA 0.378 nan 4.420 nan 0.000 0.280 130 P C -0.809 176.480 177.300 -0.020 0.000 1.244 130 P CA -0.401 62.720 63.100 0.035 0.000 0.784 130 P CB 1.530 33.243 31.700 0.021 0.000 0.913 131 K N 1.578 121.968 120.400 -0.017 0.000 2.422 131 K HA 0.309 4.631 4.320 0.004 0.000 0.251 131 K C -0.201 176.383 176.600 -0.027 0.000 0.933 131 K CA -0.769 55.496 56.287 -0.037 0.000 0.798 131 K CB 1.470 33.954 32.500 -0.026 0.000 1.238 131 K HN 0.459 nan 8.250 nan 0.000 0.428 132 D N 0.658 121.038 120.400 -0.032 0.000 2.384 132 D HA -0.088 4.554 4.640 0.004 0.000 0.244 132 D C 0.781 177.073 176.300 -0.013 0.000 1.251 132 D CA -0.189 53.800 54.000 -0.019 0.000 0.961 132 D CB 0.575 41.366 40.800 -0.016 0.000 1.116 132 D HN 0.671 nan 8.370 nan 0.000 0.484 133 E N -0.554 119.641 120.200 -0.008 0.000 2.409 133 E HA -0.197 4.155 4.350 0.004 0.000 0.198 133 E C 0.280 176.875 176.600 -0.008 0.000 1.024 133 E CA 0.616 57.012 56.400 -0.006 0.000 0.861 133 E CB -0.389 29.308 29.700 -0.004 0.000 0.788 133 E HN 0.309 nan 8.360 nan 0.000 0.521 134 N N 0.276 118.971 118.700 -0.008 0.000 2.236 134 N HA 0.090 4.833 4.740 0.004 0.000 0.196 134 N C 0.859 176.362 175.510 -0.012 0.000 1.114 134 N CA 0.774 53.819 53.050 -0.008 0.000 0.859 134 N CB 1.362 39.846 38.487 -0.005 0.000 0.982 134 N HN 0.420 nan 8.380 nan 0.000 0.493 135 G N 0.791 109.582 108.800 -0.016 0.000 2.157 135 G HA2 -0.236 3.726 3.960 0.004 0.000 0.239 135 G HA3 -0.236 3.726 3.960 0.004 0.000 0.239 135 G C -0.131 174.753 174.900 -0.026 0.000 0.982 135 G CA -0.158 44.929 45.100 -0.022 0.000 0.650 135 G HN 0.113 nan 8.290 nan 0.000 0.527 136 K N 0.652 121.038 120.400 -0.024 0.000 2.205 136 K HA 0.525 4.847 4.320 0.004 0.000 0.279 136 K C 1.005 177.559 176.600 -0.078 0.000 1.027 136 K CA -0.792 55.478 56.287 -0.028 0.000 0.932 136 K CB 1.300 33.798 32.500 -0.003 0.000 1.032 136 K HN 0.350 nan 8.250 nan 0.000 0.466 137 I N 2.756 123.242 120.570 -0.140 0.000 2.710 137 I HA -0.093 4.079 4.170 0.004 0.000 0.286 137 I C 0.472 176.307 176.117 -0.470 0.000 1.181 137 I CA 0.031 61.126 61.300 -0.342 0.000 1.430 137 I CB 0.200 37.901 38.000 -0.498 0.000 1.367 137 I HN 0.222 nan 8.210 nan 0.000 0.577 138 L N 7.456 128.452 121.223 -0.379 0.000 2.315 138 L HA 0.315 4.657 4.340 0.004 0.000 0.278 138 L C -0.512 176.183 176.870 -0.291 0.000 1.088 138 L CA -0.315 54.377 54.840 -0.246 0.000 0.899 138 L CB -0.287 41.707 42.059 -0.109 0.000 1.277 138 L HN 0.352 nan 8.230 nan 0.000 0.431 139 F N 0.920 120.834 119.950 -0.059 0.000 2.389 139 F HA 0.220 4.753 4.527 0.011 0.000 0.337 139 F C 0.790 176.540 175.800 -0.084 0.000 1.112 139 F CA -0.228 57.705 58.000 -0.112 0.000 1.192 139 F CB 0.617 39.547 39.000 -0.116 0.000 1.185 139 F HN 0.354 nan 8.300 nan 0.000 0.552 140 D N -0.043 120.417 120.400 0.099 0.000 2.385 140 D HA 0.374 5.016 4.640 0.004 0.000 0.254 140 D C -0.967 175.358 176.300 0.043 0.000 1.053 140 D CA -0.360 53.668 54.000 0.045 0.000 0.992 140 D CB 1.454 42.258 40.800 0.006 0.000 1.145 140 D HN 0.406 nan 8.370 nan 0.000 0.523 141 T N 1.011 115.584 114.554 0.031 0.000 2.821 141 T HA 0.515 4.867 4.350 0.004 0.000 0.307 141 T C -0.852 173.865 174.700 0.029 0.000 1.034 141 T CA -0.526 61.586 62.100 0.020 0.000 0.953 141 T CB 0.559 69.435 68.868 0.013 0.000 0.968 141 T HN 0.127 nan 8.240 nan 0.000 0.462 142 V N 2.879 122.815 119.914 0.037 0.000 2.569 142 V HA 0.305 4.428 4.120 0.004 0.000 0.301 142 V C -0.384 175.730 176.094 0.033 0.000 1.044 142 V CA -1.167 61.165 62.300 0.053 0.000 0.874 142 V CB 2.072 33.959 31.823 0.107 0.000 1.002 142 V HN 0.743 nan 8.190 nan 0.000 0.424 143 D N 3.500 123.916 120.400 0.027 0.000 2.389 143 D HA 0.110 4.752 4.640 0.004 0.000 0.263 143 D C 1.045 177.363 176.300 0.030 0.000 1.255 143 D CA 0.336 54.347 54.000 0.019 0.000 0.914 143 D CB 1.015 41.829 40.800 0.024 0.000 1.116 143 D HN 0.497 nan 8.370 nan 0.000 0.502 144 L N 3.059 124.286 121.223 0.008 0.000 2.265 144 L HA -0.171 4.171 4.340 0.004 0.000 0.215 144 L C 2.307 179.242 176.870 0.108 0.000 1.117 144 L CA 0.340 55.193 54.840 0.022 0.000 0.782 144 L CB -0.117 41.927 42.059 -0.025 0.000 0.914 144 L HN 0.561 nan 8.230 nan 0.000 0.441 145 C N -0.547 118.807 119.300 0.090 0.000 2.440 145 C HA -0.091 4.372 4.460 0.004 0.000 0.278 145 C C 3.080 178.165 174.990 0.157 0.000 1.295 145 C CA 0.750 59.848 59.018 0.133 0.000 1.738 145 C CB -0.837 26.950 27.740 0.078 0.000 1.987 145 C HN 0.628 nan 8.230 nan 0.000 0.492 146 A N 0.268 123.150 122.820 0.104 0.000 1.930 146 A HA -0.142 4.180 4.320 0.004 0.000 0.217 146 A C 2.177 179.823 177.584 0.102 0.000 1.175 146 A CA 2.385 54.476 52.037 0.089 0.000 0.627 146 A CB -1.026 18.011 19.000 0.062 0.000 0.815 146 A HN 0.556 nan 8.150 nan 0.000 0.443 147 T N -1.245 113.376 114.554 0.111 0.000 2.652 147 T HA -0.211 4.141 4.350 0.004 0.000 0.267 147 T C 1.640 176.441 174.700 0.168 0.000 1.039 147 T CA 1.227 63.393 62.100 0.110 0.000 1.153 147 T CB -0.410 68.480 68.868 0.037 0.000 0.863 147 T HN 0.691 nan 8.240 nan 0.000 0.428 148 W N 1.968 123.280 121.300 0.021 0.000 2.335 148 W HA -0.161 4.498 4.660 -0.002 0.000 0.311 148 W C 2.046 178.597 176.519 0.053 0.000 1.213 148 W CA 1.374 58.740 57.345 0.035 0.000 1.274 148 W CB -0.145 29.337 29.460 0.037 0.000 1.148 148 W HN 0.416 nan 8.180 nan 0.000 0.498 149 E N 0.066 120.331 120.200 0.107 0.000 2.118 149 E HA -0.202 4.150 4.350 0.004 0.000 0.195 149 E C 2.292 178.850 176.600 -0.070 0.000 0.992 149 E CA 1.392 57.788 56.400 -0.005 0.000 0.804 149 E CB -0.342 29.391 29.700 0.055 0.000 0.741 149 E HN 0.255 nan 8.360 nan 0.000 0.458 150 A N 0.527 123.326 122.820 -0.034 0.000 1.970 150 A HA -0.066 4.256 4.320 0.004 0.000 0.216 150 A C 2.380 179.923 177.584 -0.070 0.000 1.170 150 A CA 0.608 52.629 52.037 -0.027 0.000 0.645 150 A CB -0.192 18.820 19.000 0.021 0.000 0.816 150 A HN 0.098 nan 8.150 nan 0.000 0.447 151 V N 0.194 120.019 119.914 -0.147 0.000 2.427 151 V HA -0.250 3.872 4.120 0.004 0.000 0.248 151 V C 2.333 178.228 176.094 -0.333 0.000 1.051 151 V CA 2.157 64.319 62.300 -0.230 0.000 1.048 151 V CB -0.786 30.797 31.823 -0.399 0.000 0.666 151 V HN 0.619 nan 8.190 nan 0.000 0.456 152 E N 0.097 120.045 120.200 -0.421 0.000 2.077 152 E HA -0.241 4.111 4.350 0.004 0.000 0.193 152 E C 2.265 178.866 176.600 0.002 0.000 0.989 152 E CA 1.209 57.508 56.400 -0.168 0.000 0.800 152 E CB -0.153 29.472 29.700 -0.125 0.000 0.746 152 E HN 0.563 nan 8.360 nan 0.000 0.452 153 K N 0.035 120.411 120.400 -0.040 0.000 2.209 153 K HA -0.105 4.217 4.320 0.004 0.000 0.204 153 K C 2.119 178.699 176.600 -0.033 0.000 1.048 153 K CA 0.839 57.120 56.287 -0.010 0.000 0.940 153 K CB -0.083 32.406 32.500 -0.018 0.000 0.729 153 K HN 0.201 nan 8.250 nan 0.000 0.451 154 C N 0.925 120.184 119.300 -0.069 0.000 2.435 154 C HA -0.052 4.410 4.460 0.004 0.000 0.279 154 C C 2.547 177.469 174.990 -0.113 0.000 1.321 154 C CA 0.513 59.476 59.018 -0.093 0.000 1.752 154 C CB -0.416 27.260 27.740 -0.107 0.000 1.959 154 C HN 0.476 nan 8.230 nan 0.000 0.500 155 K N 0.904 121.220 120.400 -0.139 0.000 2.062 155 K HA -0.122 4.200 4.320 0.004 0.000 0.205 155 K C 1.452 177.970 176.600 -0.137 0.000 1.051 155 K CA 1.528 57.685 56.287 -0.218 0.000 0.941 155 K CB -0.170 32.059 32.500 -0.450 0.000 0.719 155 K HN 0.343 nan 8.250 nan 0.000 0.440 156 D N 0.625 121.010 120.400 -0.024 0.000 2.144 156 D HA -0.135 4.507 4.640 0.004 0.000 0.199 156 D C 1.672 177.966 176.300 -0.010 0.000 0.984 156 D CA 1.327 55.347 54.000 0.034 0.000 0.834 156 D CB -0.090 40.753 40.800 0.073 0.000 0.955 156 D HN 0.373 nan 8.370 nan 0.000 0.465 157 A N -0.202 122.600 122.820 -0.030 0.000 2.119 157 A HA 0.275 4.597 4.320 0.004 0.000 0.217 157 A C 1.964 179.519 177.584 -0.048 0.000 1.153 157 A CA 1.615 53.631 52.037 -0.035 0.000 0.692 157 A CB -0.264 18.712 19.000 -0.039 0.000 0.799 157 A HN 0.299 nan 8.150 nan 0.000 0.458 158 G N -1.296 107.458 108.800 -0.075 0.000 2.176 158 G HA2 -0.288 3.674 3.960 0.004 0.000 0.253 158 G HA3 -0.288 3.674 3.960 0.004 0.000 0.253 158 G C 0.874 175.725 174.900 -0.081 0.000 0.979 158 G CA 0.503 45.544 45.100 -0.097 0.000 0.641 158 G HN 0.455 nan 8.290 nan 0.000 0.530 159 L N 0.031 121.214 121.223 -0.066 0.000 2.201 159 L HA 0.374 4.716 4.340 0.004 0.000 0.212 159 L C 1.631 178.464 176.870 -0.062 0.000 1.105 159 L CA 1.354 56.164 54.840 -0.050 0.000 0.775 159 L CB -0.205 41.793 42.059 -0.102 0.000 0.913 159 L HN 0.621 nan 8.230 nan 0.000 0.440 160 A N -1.011 121.742 122.820 -0.111 0.000 2.353 160 A HA 0.423 4.745 4.320 0.004 0.000 0.299 160 A C 0.421 177.893 177.584 -0.187 0.000 1.089 160 A CA -0.691 51.278 52.037 -0.113 0.000 0.736 160 A CB 1.157 20.100 19.000 -0.095 0.000 1.195 160 A HN -0.163 nan 8.150 nan 0.000 0.447 161 K N 0.735 120.986 120.400 -0.248 0.000 2.103 161 K HA 0.084 4.406 4.320 0.004 0.000 0.204 161 K C 0.376 176.734 176.600 -0.404 0.000 1.052 161 K CA 1.169 57.207 56.287 -0.415 0.000 0.945 161 K CB -0.037 32.091 32.500 -0.620 0.000 0.722 161 K HN 0.585 nan 8.250 nan 0.000 0.443 162 S N 0.041 115.569 115.700 -0.286 0.000 2.599 162 S HA 0.642 5.114 4.470 0.004 0.000 0.287 162 S C -0.243 174.317 174.600 -0.067 0.000 1.105 162 S CA -0.942 57.167 58.200 -0.152 0.000 0.899 162 S CB 2.098 65.270 63.200 -0.047 0.000 1.100 162 S HN 0.246 nan 8.310 nan 0.000 0.482 163 I N -1.273 119.294 120.570 -0.006 0.000 2.730 163 I HA 1.039 5.211 4.170 0.004 0.000 0.298 163 I C -0.041 176.243 176.117 0.278 0.000 1.089 163 I CA -0.779 60.557 61.300 0.060 0.000 1.041 163 I CB 1.975 39.866 38.000 -0.182 0.000 1.235 163 I HN 0.764 nan 8.210 nan 0.000 0.423 164 G N 2.910 111.904 108.800 0.323 0.000 2.619 164 G HA2 0.661 4.623 3.960 0.004 0.000 0.305 164 G HA3 0.661 4.623 3.960 0.004 0.000 0.305 164 G C -1.277 173.679 174.900 0.094 0.000 1.330 164 G CA -0.238 45.004 45.100 0.237 0.000 0.789 164 G HN 1.116 nan 8.290 nan 0.000 0.487 165 V N -2.880 116.934 119.914 -0.167 0.000 3.074 165 V HA 0.949 5.072 4.120 0.004 0.000 0.314 165 V C -0.295 175.711 176.094 -0.148 0.000 1.117 165 V CA -0.819 61.233 62.300 -0.413 0.000 1.014 165 V CB 1.528 32.534 31.823 -1.363 0.000 1.057 165 V HN 1.184 nan 8.190 nan 0.000 0.438 166 S N 1.571 117.287 115.700 0.026 0.000 2.547 166 S HA 0.577 5.049 4.470 0.004 0.000 0.281 166 S C -0.063 174.808 174.600 0.451 0.000 1.118 166 S CA -0.196 58.162 58.200 0.264 0.000 0.947 166 S CB 0.760 64.137 63.200 0.295 0.000 1.053 166 S HN 1.165 nan 8.310 nan 0.000 0.482 167 N N 1.207 120.181 118.700 0.457 0.000 2.776 167 N HA -0.147 4.595 4.740 0.004 0.000 0.250 167 N C -1.214 174.436 175.510 0.233 0.000 1.112 167 N CA 0.724 54.036 53.050 0.437 0.000 0.733 167 N CB -1.427 37.282 38.487 0.370 0.000 1.097 167 N HN 0.450 nan 8.380 nan 0.000 0.558 168 F N 1.814 121.771 119.950 0.012 0.000 2.394 168 F HA 0.302 4.830 4.527 0.001 0.000 0.340 168 F C 1.389 177.182 175.800 -0.012 0.000 1.105 168 F CA -0.987 56.970 58.000 -0.071 0.000 1.124 168 F CB 0.772 39.732 39.000 -0.066 0.000 1.145 168 F HN 0.082 nan 8.300 nan 0.000 0.505 169 N N 2.009 120.713 118.700 0.007 0.000 2.405 169 N HA 0.216 4.958 4.740 0.004 0.000 0.269 169 N C 1.052 176.508 175.510 -0.090 0.000 1.249 169 N CA -0.657 52.379 53.050 -0.023 0.000 0.974 169 N CB 0.302 38.728 38.487 -0.103 0.000 1.204 169 N HN 0.605 nan 8.380 nan 0.000 0.565 170 R N -0.223 120.102 120.500 -0.292 0.000 2.103 170 R HA -0.171 4.171 4.340 0.004 0.000 0.242 170 R C 2.005 178.047 176.300 -0.429 0.000 1.142 170 R CA 1.454 57.183 56.100 -0.619 0.000 0.960 170 R CB -0.201 29.415 30.300 -1.140 0.000 0.858 170 R HN 0.725 nan 8.270 nan 0.000 0.439 171 R N 0.352 120.647 120.500 -0.342 0.000 2.081 171 R HA -0.170 4.173 4.340 0.004 0.000 0.235 171 R C 2.180 178.394 176.300 -0.143 0.000 1.131 171 R CA 2.172 58.133 56.100 -0.231 0.000 0.960 171 R CB -0.123 30.040 30.300 -0.228 0.000 0.856 171 R HN 0.478 nan 8.270 nan 0.000 0.436 172 Q N 0.179 119.893 119.800 -0.144 0.000 2.172 172 Q HA -0.074 4.268 4.340 0.004 0.000 0.200 172 Q C 2.275 178.345 176.000 0.117 0.000 0.964 172 Q CA 1.173 56.913 55.803 -0.106 0.000 0.855 172 Q CB 0.002 28.499 28.738 -0.402 0.000 0.918 172 Q HN 0.365 nan 8.270 nan 0.000 0.444 173 L N 0.658 121.980 121.223 0.165 0.000 2.017 173 L HA -0.222 4.120 4.340 0.004 0.000 0.208 173 L C 2.202 179.144 176.870 0.119 0.000 1.073 173 L CA 1.387 56.337 54.840 0.184 0.000 0.745 173 L CB -0.391 41.885 42.059 0.361 0.000 0.894 173 L HN 0.260 nan 8.230 nan 0.000 0.432 174 E N -0.048 120.227 120.200 0.124 0.000 2.058 174 E HA -0.305 4.047 4.350 0.004 0.000 0.194 174 E C 2.193 178.804 176.600 0.019 0.000 0.997 174 E CA 1.720 58.178 56.400 0.096 0.000 0.801 174 E CB -0.229 29.503 29.700 0.054 0.000 0.746 174 E HN 0.441 nan 8.360 nan 0.000 0.450 175 M N 0.678 120.272 119.600 -0.011 0.000 2.143 175 M HA -0.220 4.262 4.480 0.004 0.000 0.258 175 M C 1.640 177.919 176.300 -0.035 0.000 1.071 175 M CA 1.598 56.883 55.300 -0.026 0.000 1.088 175 M CB -0.009 32.566 32.600 -0.043 0.000 1.360 175 M HN 0.064 nan 8.290 nan 0.000 0.404 176 I N 0.683 121.213 120.570 -0.067 0.000 2.277 176 I HA -0.168 4.004 4.170 0.004 0.000 0.243 176 I C 2.368 178.401 176.117 -0.140 0.000 1.094 176 I CA 1.174 62.363 61.300 -0.185 0.000 1.393 176 I CB -1.269 36.484 38.000 -0.412 0.000 1.078 176 I HN 0.427 nan 8.210 nan 0.000 0.417 177 L N 0.403 121.573 121.223 -0.089 0.000 2.131 177 L HA -0.167 4.176 4.340 0.004 0.000 0.210 177 L C 1.453 178.314 176.870 -0.014 0.000 1.092 177 L CA 1.446 56.258 54.840 -0.046 0.000 0.759 177 L CB -0.638 41.408 42.059 -0.022 0.000 0.903 177 L HN 0.313 nan 8.230 nan 0.000 0.435 178 N N -0.311 118.386 118.700 -0.006 0.000 2.336 178 N HA -0.004 4.739 4.740 0.004 0.000 0.189 178 N C 0.198 175.710 175.510 0.004 0.000 1.113 178 N CA -0.204 52.848 53.050 0.003 0.000 0.858 178 N CB 0.286 38.777 38.487 0.007 0.000 0.970 178 N HN 0.277 nan 8.380 nan 0.000 0.471 179 K N 1.930 122.333 120.400 0.005 0.000 2.322 179 K HA 0.254 4.576 4.320 0.004 0.000 0.283 179 K C -2.632 173.983 176.600 0.026 0.000 1.042 179 K CA -1.532 54.766 56.287 0.019 0.000 0.958 179 K CB 0.555 33.075 32.500 0.033 0.000 0.984 179 K HN -0.240 nan 8.250 nan 0.000 0.473 180 P HA 0.005 nan 4.420 nan 0.000 0.264 180 P C 0.487 177.800 177.300 0.021 0.000 1.183 180 P CA 0.950 64.060 63.100 0.016 0.000 0.763 180 P CB 0.653 32.360 31.700 0.013 0.000 0.807 181 G N 1.806 110.612 108.800 0.009 0.000 2.168 181 G HA2 -0.304 3.658 3.960 0.004 0.000 0.263 181 G HA3 -0.304 3.658 3.960 0.004 0.000 0.263 181 G C 0.097 174.996 174.900 -0.002 0.000 0.977 181 G CA -0.067 45.032 45.100 -0.001 0.000 0.659 181 G HN 0.629 nan 8.290 nan 0.000 0.533 182 L N 0.100 121.339 121.223 0.027 0.000 2.678 182 L HA 0.246 4.588 4.340 0.004 0.000 0.285 182 L C 1.491 178.343 176.870 -0.031 0.000 1.233 182 L CA 1.714 56.588 54.840 0.057 0.000 0.920 182 L CB 0.349 42.453 42.059 0.074 0.000 1.176 182 L HN 0.335 nan 8.230 nan 0.000 0.495 183 K N 4.134 124.459 120.400 -0.126 0.000 2.244 183 K HA 0.140 4.462 4.320 0.004 0.000 0.200 183 K C -0.806 175.504 176.600 -0.484 0.000 1.052 183 K CA 0.604 56.627 56.287 -0.440 0.000 0.980 183 K CB 0.302 32.309 32.500 -0.822 0.000 0.838 183 K HN 0.464 nan 8.250 nan 0.000 0.481 184 Y N 1.630 122.035 120.300 0.174 0.000 2.331 184 Y HA 0.308 4.859 4.550 0.002 0.000 0.326 184 Y C -0.518 175.611 175.900 0.381 0.000 1.020 184 Y CA -1.533 56.692 58.100 0.207 0.000 1.136 184 Y CB 1.024 39.563 38.460 0.132 0.000 1.157 184 Y HN -0.278 nan 8.280 nan 0.000 0.444 185 K N 4.404 125.017 120.400 0.356 0.000 2.440 185 K HA 0.085 4.408 4.320 0.004 0.000 0.270 185 K C -2.426 174.362 176.600 0.313 0.000 0.980 185 K CA -1.375 55.048 56.287 0.227 0.000 0.953 185 K CB 0.104 32.657 32.500 0.089 0.000 0.925 185 K HN 0.317 nan 8.250 nan 0.000 0.497 186 P HA -0.079 nan 4.420 nan 0.000 0.267 186 P C 0.886 178.234 177.300 0.080 0.000 1.205 186 P CA 0.038 63.190 63.100 0.085 0.000 0.765 186 P CB 0.557 32.090 31.700 -0.278 0.000 0.828 187 V N 1.295 121.284 119.914 0.125 0.000 2.809 187 V HA -0.053 4.069 4.120 0.004 0.000 0.256 187 V C 0.902 177.019 176.094 0.039 0.000 1.080 187 V CA 1.150 63.496 62.300 0.076 0.000 1.102 187 V CB -1.349 30.534 31.823 0.099 0.000 0.705 187 V HN 0.779 nan 8.190 nan 0.000 0.475 188 C N -0.930 118.389 119.300 0.031 0.000 3.307 188 C HA 0.742 5.204 4.460 0.004 0.000 0.333 188 C C -1.062 173.925 174.990 -0.006 0.000 1.291 188 C CA -0.755 58.278 59.018 0.025 0.000 1.273 188 C CB 0.929 28.710 27.740 0.068 0.000 1.580 188 C HN 0.412 nan 8.230 nan 0.000 0.481 189 N N 1.497 120.207 118.700 0.017 0.000 2.531 189 N HA 0.316 5.058 4.740 0.004 0.000 0.268 189 N C -1.091 174.472 175.510 0.089 0.000 1.023 189 N CA 0.099 53.169 53.050 0.032 0.000 0.896 189 N CB 1.606 40.127 38.487 0.057 0.000 1.233 189 N HN 0.921 nan 8.380 nan 0.000 0.512 190 Q N 3.225 123.104 119.800 0.132 0.000 2.314 190 Q HA 0.479 4.821 4.340 0.004 0.000 0.257 190 Q C -0.779 175.382 176.000 0.269 0.000 0.975 190 Q CA -0.494 55.429 55.803 0.200 0.000 0.933 190 Q CB 0.565 29.448 28.738 0.243 0.000 1.195 190 Q HN 0.502 nan 8.270 nan 0.000 0.426 191 V N 0.426 120.380 119.914 0.067 0.000 3.114 191 V HA 0.487 4.609 4.120 0.004 0.000 0.308 191 V C -0.595 174.981 176.094 -0.864 0.000 1.168 191 V CA -1.257 60.941 62.300 -0.170 0.000 1.015 191 V CB 1.759 33.594 31.823 0.020 0.000 1.050 191 V HN 0.849 nan 8.190 nan 0.000 0.433 192 E N 0.593 120.054 120.200 -1.231 0.000 2.465 192 E HA 0.326 4.678 4.350 0.004 0.000 0.260 192 E C -0.848 175.593 176.600 -0.265 0.000 0.980 192 E CA 0.290 56.165 56.400 -0.876 0.000 0.927 192 E CB 0.563 30.052 29.700 -0.352 0.000 0.934 192 E HN 0.994 nan 8.360 nan 0.000 0.459 193 C N 5.180 124.410 119.300 -0.117 0.000 3.046 193 C HA 0.563 5.025 4.460 0.004 0.000 0.388 193 C C -1.856 173.169 174.990 0.059 0.000 1.041 193 C CA -0.392 58.587 59.018 -0.066 0.000 1.241 193 C CB 0.115 27.817 27.740 -0.062 0.000 1.638 193 C HN 1.065 nan 8.230 nan 0.000 0.539 194 H N 2.169 121.336 119.070 0.163 0.000 2.950 194 H HA 0.445 5.003 4.556 0.003 0.000 0.307 194 H C -2.984 172.434 175.328 0.149 0.000 1.403 194 H CA -1.169 54.968 56.048 0.148 0.000 1.145 194 H CB 0.178 30.012 29.762 0.120 0.000 1.844 194 H HN 0.089 nan 8.280 nan 0.000 0.515 195 P HA -0.122 nan 4.420 nan 0.000 0.225 195 P C 0.537 177.959 177.300 0.203 0.000 1.148 195 P CA 1.206 64.298 63.100 -0.013 0.000 0.779 195 P CB -0.020 31.513 31.700 -0.277 0.000 0.780 196 Y N -2.107 118.398 120.300 0.342 0.000 2.243 196 Y HA 0.144 4.695 4.550 0.003 0.000 0.293 196 Y C 1.126 177.110 175.900 0.140 0.000 1.124 196 Y CA 0.068 58.329 58.100 0.267 0.000 1.159 196 Y CB -0.724 37.935 38.460 0.331 0.000 1.008 196 Y HN -0.102 nan 8.280 nan 0.000 0.527 197 F N 1.961 121.798 119.950 -0.188 0.000 2.564 197 F HA 0.259 4.789 4.527 0.004 0.000 0.361 197 F C 0.634 176.248 175.800 -0.311 0.000 1.161 197 F CA -1.282 56.530 58.000 -0.314 0.000 1.198 197 F CB -0.030 38.687 39.000 -0.471 0.000 1.424 197 F HN -0.011 nan 8.300 nan 0.000 0.517 198 N N 1.413 119.943 118.700 -0.283 0.000 2.398 198 N HA -0.064 4.679 4.740 0.004 0.000 0.188 198 N C 0.272 175.663 175.510 -0.199 0.000 1.122 198 N CA 0.448 53.424 53.050 -0.123 0.000 0.866 198 N CB -0.157 38.369 38.487 0.064 0.000 0.970 198 N HN 0.546 nan 8.380 nan 0.000 0.462 199 Q N -1.184 118.386 119.800 -0.385 0.000 2.480 199 Q HA -0.279 4.063 4.340 0.004 0.000 0.265 199 Q C 0.813 176.676 176.000 -0.228 0.000 1.072 199 Q CA 0.921 56.535 55.803 -0.315 0.000 1.018 199 Q CB -1.341 27.295 28.738 -0.169 0.000 1.433 199 Q HN 0.516 nan 8.270 nan 0.000 0.513 200 R N 1.683 122.043 120.500 -0.232 0.000 2.094 200 R HA -0.123 4.219 4.340 0.004 0.000 0.239 200 R C 1.833 177.996 176.300 -0.229 0.000 1.137 200 R CA 2.476 58.463 56.100 -0.188 0.000 0.943 200 R CB -0.235 29.968 30.300 -0.161 0.000 0.850 200 R HN 0.373 nan 8.270 nan 0.000 0.433 201 K N -0.634 119.550 120.400 -0.360 0.000 2.097 201 K HA -0.122 4.200 4.320 0.004 0.000 0.206 201 K C 1.915 178.186 176.600 -0.549 0.000 1.049 201 K CA 1.478 57.398 56.287 -0.611 0.000 0.933 201 K CB -0.246 31.610 32.500 -1.073 0.000 0.717 201 K HN 0.149 nan 8.250 nan 0.000 0.442 202 L N 0.689 121.740 121.223 -0.286 0.000 2.209 202 L HA -0.031 4.312 4.340 0.004 0.000 0.207 202 L C 1.844 178.774 176.870 0.101 0.000 1.094 202 L CA 1.035 55.931 54.840 0.093 0.000 0.790 202 L CB -0.318 41.841 42.059 0.167 0.000 0.932 202 L HN 0.068 nan 8.230 nan 0.000 0.447 203 L N -0.301 120.912 121.223 -0.017 0.000 2.017 203 L HA -0.191 4.151 4.340 0.004 0.000 0.208 203 L C 1.962 178.824 176.870 -0.014 0.000 1.073 203 L CA 1.915 56.740 54.840 -0.025 0.000 0.745 203 L CB -0.990 41.022 42.059 -0.079 0.000 0.894 203 L HN 0.278 nan 8.230 nan 0.000 0.432 204 D N -1.084 119.300 120.400 -0.027 0.000 2.144 204 D HA -0.225 4.417 4.640 0.004 0.000 0.199 204 D C 2.002 178.333 176.300 0.052 0.000 0.984 204 D CA 1.425 55.418 54.000 -0.013 0.000 0.834 204 D CB -0.303 40.475 40.800 -0.038 0.000 0.955 204 D HN 0.414 nan 8.370 nan 0.000 0.465 205 F N 1.127 121.069 119.950 -0.014 0.000 2.102 205 F HA -0.214 4.315 4.527 0.003 0.000 0.298 205 F C 2.268 178.082 175.800 0.024 0.000 1.105 205 F CA 1.117 59.146 58.000 0.047 0.000 1.239 205 F CB -0.376 38.726 39.000 0.169 0.000 0.991 205 F HN -0.021 nan 8.300 nan 0.000 0.474 206 C N 1.102 120.400 119.300 -0.003 0.000 2.413 206 C HA -0.196 4.266 4.460 0.004 0.000 0.276 206 C C 2.762 177.649 174.990 -0.172 0.000 1.236 206 C CA 1.428 60.377 59.018 -0.116 0.000 1.735 206 C CB -1.200 26.546 27.740 0.011 0.000 2.031 206 C HN 0.521 nan 8.230 nan 0.000 0.474 207 K N 1.423 121.757 120.400 -0.109 0.000 2.052 207 K HA -0.262 4.060 4.320 0.004 0.000 0.215 207 K C 2.188 178.703 176.600 -0.142 0.000 1.053 207 K CA 2.438 58.662 56.287 -0.105 0.000 0.934 207 K CB -0.392 32.063 32.500 -0.075 0.000 0.717 207 K HN 0.625 nan 8.250 nan 0.000 0.450 208 S N 0.137 115.728 115.700 -0.181 0.000 2.440 208 S HA -0.090 4.382 4.470 0.004 0.000 0.238 208 S C 1.301 175.757 174.600 -0.241 0.000 1.010 208 S CA 1.032 59.117 58.200 -0.192 0.000 0.972 208 S CB -0.029 63.066 63.200 -0.175 0.000 0.774 208 S HN 0.226 nan 8.310 nan 0.000 0.501 209 K N 0.734 120.934 120.400 -0.333 0.000 2.373 209 K HA 0.189 4.511 4.320 0.004 0.000 0.202 209 K C 0.025 176.521 176.600 -0.173 0.000 1.025 209 K CA 0.490 56.607 56.287 -0.283 0.000 1.115 209 K CB -0.240 32.006 32.500 -0.423 0.000 0.858 209 K HN 0.376 nan 8.250 nan 0.000 0.525 210 D N 1.014 121.328 120.400 -0.143 0.000 2.746 210 D HA -0.180 4.462 4.640 0.004 0.000 0.236 210 D C -0.993 175.257 176.300 -0.083 0.000 1.129 210 D CA 0.443 54.386 54.000 -0.096 0.000 0.691 210 D CB -1.439 39.317 40.800 -0.073 0.000 1.077 210 D HN 0.284 nan 8.370 nan 0.000 0.432 211 I N 0.325 120.837 120.570 -0.097 0.000 2.362 211 I HA 0.251 4.423 4.170 0.004 0.000 0.289 211 I C 0.657 176.746 176.117 -0.047 0.000 0.994 211 I CA -1.240 60.020 61.300 -0.067 0.000 1.158 211 I CB 1.846 39.798 38.000 -0.081 0.000 1.315 211 I HN -0.232 nan 8.210 nan 0.000 0.451 212 V N 7.213 127.111 119.914 -0.027 0.000 2.529 212 V HA -0.011 4.112 4.120 0.004 0.000 0.292 212 V C 0.357 176.453 176.094 0.003 0.000 1.028 212 V CA -0.122 62.169 62.300 -0.016 0.000 1.074 212 V CB 1.024 32.842 31.823 -0.008 0.000 0.958 212 V HN 0.488 nan 8.190 nan 0.000 0.481 213 L N 6.802 128.023 121.223 -0.003 0.000 2.385 213 L HA 0.300 4.642 4.340 0.004 0.000 0.281 213 L C -0.323 176.559 176.870 0.019 0.000 1.106 213 L CA 0.117 54.963 54.840 0.010 0.000 0.856 213 L CB 0.807 42.859 42.059 -0.011 0.000 1.186 213 L HN 0.467 nan 8.230 nan 0.000 0.453 214 V N 5.370 125.313 119.914 0.049 0.000 2.370 214 V HA 0.534 4.656 4.120 0.004 0.000 0.283 214 V C 0.410 176.540 176.094 0.060 0.000 1.023 214 V CA -0.610 61.734 62.300 0.074 0.000 0.857 214 V CB 1.338 33.240 31.823 0.132 0.000 0.985 214 V HN 0.846 nan 8.190 nan 0.000 0.443 215 A N 5.688 128.532 122.820 0.041 0.000 2.289 215 A HA 0.784 5.106 4.320 0.004 0.000 0.298 215 A C -0.757 176.877 177.584 0.083 0.000 1.208 215 A CA -0.354 51.687 52.037 0.006 0.000 0.845 215 A CB 0.343 19.350 19.000 0.011 0.000 1.125 215 A HN 0.997 nan 8.150 nan 0.000 0.517 216 Y N 0.186 120.544 120.300 0.096 0.000 2.562 216 Y HA 0.620 5.173 4.550 0.005 0.000 0.343 216 Y C 0.376 176.323 175.900 0.079 0.000 1.025 216 Y CA -1.671 56.472 58.100 0.071 0.000 1.082 216 Y CB 0.733 39.239 38.460 0.077 0.000 1.264 216 Y HN 0.832 nan 8.280 nan 0.000 0.478 217 S N -0.122 115.826 115.700 0.413 0.000 3.631 217 S HA -0.208 4.264 4.470 0.004 0.000 0.366 217 S C 0.880 175.568 174.600 0.146 0.000 0.993 217 S CA 0.705 59.013 58.200 0.180 0.000 1.167 217 S CB -1.679 61.656 63.200 0.225 0.000 0.909 217 S HN 1.260 nan 8.310 nan 0.000 0.478 218 A N -0.263 122.632 122.820 0.124 0.000 2.167 218 A HA 0.288 4.610 4.320 0.004 0.000 0.214 218 A C 1.404 179.029 177.584 0.068 0.000 1.151 218 A CA 0.843 52.961 52.037 0.136 0.000 0.735 218 A CB -0.116 18.948 19.000 0.108 0.000 0.802 218 A HN 0.651 nan 8.150 nan 0.000 0.467 219 L N -1.707 119.505 121.223 -0.019 0.000 2.910 219 L HA 0.363 4.706 4.340 0.004 0.000 0.252 219 L C 1.292 178.035 176.870 -0.211 0.000 1.195 219 L CA 0.449 55.240 54.840 -0.082 0.000 1.003 219 L CB 0.237 42.265 42.059 -0.052 0.000 1.328 219 L HN 0.459 nan 8.230 nan 0.000 0.540 220 G N 0.222 108.822 108.800 -0.333 0.000 2.163 220 G HA2 -0.240 3.723 3.960 0.004 0.000 0.213 220 G HA3 -0.240 3.723 3.960 0.004 0.000 0.213 220 G C 0.188 174.542 174.900 -0.909 0.000 0.991 220 G CA 0.384 45.060 45.100 -0.707 0.000 0.653 220 G HN 0.751 nan 8.290 nan 0.000 0.518 221 S N -2.130 113.270 115.700 -0.500 0.000 3.883 221 S HA -0.026 4.446 4.470 0.004 0.000 0.706 221 S C 0.675 175.030 174.600 -0.408 0.000 1.196 221 S CA 1.169 59.069 58.200 -0.500 0.000 1.261 221 S CB -1.342 61.507 63.200 -0.584 0.000 0.459 221 S HN 2.164 nan 8.310 nan 0.000 0.760 222 H N 1.318 120.296 119.070 -0.152 0.000 2.529 222 H HA 0.400 4.958 4.556 0.003 0.000 0.277 222 H C 1.357 176.628 175.328 -0.095 0.000 0.999 222 H CA 0.910 56.888 56.048 -0.116 0.000 1.256 222 H CB -0.374 29.349 29.762 -0.065 0.000 1.402 222 H HN 0.850 nan 8.280 nan 0.000 0.566 223 R N 0.189 120.739 120.500 0.083 0.000 3.651 223 R HA -0.201 4.141 4.340 0.004 0.000 0.292 223 R C -0.570 175.855 176.300 0.208 0.000 1.161 223 R CA 0.859 57.018 56.100 0.099 0.000 0.787 223 R CB -2.111 28.184 30.300 -0.010 0.000 1.249 223 R HN 0.700 nan 8.270 nan 0.000 0.476 224 E N 2.010 122.453 120.200 0.404 0.000 2.257 224 E HA 0.048 4.400 4.350 0.004 0.000 0.278 224 E C -0.307 176.449 176.600 0.259 0.000 1.049 224 E CA -0.086 56.444 56.400 0.217 0.000 0.876 224 E CB 0.590 30.299 29.700 0.015 0.000 1.035 224 E HN 0.151 nan 8.360 nan 0.000 0.419 225 E N 5.436 125.720 120.200 0.139 0.000 2.331 225 E HA 0.127 4.479 4.350 0.004 0.000 0.272 225 E C -1.726 174.873 176.600 -0.002 0.000 1.036 225 E CA -1.725 54.715 56.400 0.067 0.000 0.864 225 E CB 0.850 30.563 29.700 0.021 0.000 1.035 225 E HN 0.462 nan 8.360 nan 0.000 0.408 226 P HA 0.062 nan 4.420 nan 0.000 0.266 226 P C -0.044 177.148 177.300 -0.179 0.000 1.381 226 P CA -0.004 62.969 63.100 -0.211 0.000 0.940 226 P CB 0.106 31.613 31.700 -0.321 0.000 1.435 227 W N 0.281 121.594 121.300 0.021 0.000 2.418 227 W HA 0.010 4.667 4.660 -0.006 0.000 0.292 227 W C 0.686 177.255 176.519 0.083 0.000 1.213 227 W CA 0.421 57.791 57.345 0.041 0.000 1.283 227 W CB -0.173 29.323 29.460 0.060 0.000 1.119 227 W HN -0.307 nan 8.180 nan 0.000 0.542 228 V N 1.233 121.333 119.914 0.309 0.000 2.540 228 V HA 0.096 4.218 4.120 0.004 0.000 0.302 228 V C -0.500 175.693 176.094 0.165 0.000 1.035 228 V CA -1.087 61.357 62.300 0.241 0.000 0.873 228 V CB 1.537 33.495 31.823 0.225 0.000 0.992 228 V HN -0.232 nan 8.190 nan 0.000 0.428 229 D N 7.195 127.684 120.400 0.148 0.000 2.382 229 D HA 0.121 4.763 4.640 0.004 0.000 0.259 229 D C -1.090 175.275 176.300 0.110 0.000 1.224 229 D CA -1.658 52.404 54.000 0.103 0.000 0.894 229 D CB 1.681 42.532 40.800 0.085 0.000 1.127 229 D HN 0.262 nan 8.370 nan 0.000 0.487 230 P HA -0.121 nan 4.420 nan 0.000 0.222 230 P C 0.407 177.747 177.300 0.068 0.000 1.147 230 P CA 0.652 63.793 63.100 0.068 0.000 0.790 230 P CB 0.360 32.086 31.700 0.045 0.000 0.780 231 N N -0.058 118.680 118.700 0.062 0.000 2.461 231 N HA -0.020 4.722 4.740 0.004 0.000 0.188 231 N C 0.593 176.143 175.510 0.066 0.000 1.134 231 N CA 0.291 53.373 53.050 0.052 0.000 0.878 231 N CB -0.353 38.155 38.487 0.034 0.000 0.972 231 N HN 0.254 nan 8.380 nan 0.000 0.456 232 S N 1.826 117.590 115.700 0.105 0.000 2.562 232 S HA 0.243 4.715 4.470 0.004 0.000 0.281 232 S C -2.282 172.427 174.600 0.182 0.000 1.333 232 S CA -1.161 57.122 58.200 0.140 0.000 1.052 232 S CB 0.763 64.112 63.200 0.247 0.000 0.884 232 S HN 0.046 nan 8.310 nan 0.000 0.506 233 P HA 0.115 nan 4.420 nan 0.000 0.269 233 P C -0.746 176.764 177.300 0.349 0.000 1.215 233 P CA -0.444 62.770 63.100 0.191 0.000 0.780 233 P CB 0.334 32.088 31.700 0.090 0.000 0.898 234 V N 4.554 124.620 119.914 0.252 0.000 2.339 234 V HA -0.012 4.110 4.120 0.004 0.000 0.261 234 V C 1.991 178.185 176.094 0.167 0.000 1.058 234 V CA -0.190 62.203 62.300 0.155 0.000 0.897 234 V CB 0.188 32.048 31.823 0.061 0.000 1.052 234 V HN 0.529 nan 8.190 nan 0.000 0.480 235 L N 5.377 126.657 121.223 0.095 0.000 2.054 235 L HA -0.217 4.125 4.340 0.004 0.000 0.220 235 L C 1.832 178.593 176.870 -0.183 0.000 1.081 235 L CA 2.280 56.974 54.840 -0.244 0.000 0.780 235 L CB -0.156 41.678 42.059 -0.375 0.000 0.893 235 L HN 0.599 nan 8.230 nan 0.000 0.438 236 L N -1.165 119.994 121.223 -0.106 0.000 2.599 236 L HA -0.027 4.315 4.340 0.004 0.000 0.230 236 L C 1.762 178.616 176.870 -0.027 0.000 1.141 236 L CA 0.299 55.095 54.840 -0.073 0.000 0.877 236 L CB -0.401 41.620 42.059 -0.064 0.000 1.009 236 L HN 0.367 nan 8.230 nan 0.000 0.447 237 E N -0.216 119.988 120.200 0.006 0.000 2.489 237 E HA -0.067 4.285 4.350 0.004 0.000 0.193 237 E C 0.157 176.792 176.600 0.058 0.000 1.057 237 E CA -0.212 56.208 56.400 0.034 0.000 0.866 237 E CB 0.162 29.893 29.700 0.051 0.000 0.916 237 E HN 0.304 nan 8.360 nan 0.000 0.500 238 D N 0.989 121.426 120.400 0.062 0.000 2.487 238 D HA -0.041 4.601 4.640 0.004 0.000 0.243 238 D C -1.654 174.682 176.300 0.060 0.000 1.154 238 D CA -1.348 52.714 54.000 0.104 0.000 0.876 238 D CB 1.076 41.916 40.800 0.067 0.000 1.161 238 D HN -0.145 nan 8.370 nan 0.000 0.478 239 P HA -0.152 nan 4.420 nan 0.000 0.218 239 P C 1.234 178.554 177.300 0.034 0.000 1.149 239 P CA 0.465 63.591 63.100 0.043 0.000 0.817 239 P CB 0.237 31.962 31.700 0.042 0.000 0.785 240 V N -0.560 119.378 119.914 0.039 0.000 2.453 240 V HA -0.177 3.945 4.120 0.004 0.000 0.247 240 V C 2.397 178.501 176.094 0.016 0.000 1.048 240 V CA 1.418 63.734 62.300 0.027 0.000 1.049 240 V CB -1.163 30.675 31.823 0.026 0.000 0.672 240 V HN 0.085 nan 8.190 nan 0.000 0.457 241 L N -0.799 120.424 121.223 0.001 0.000 2.141 241 L HA -0.183 4.159 4.340 0.004 0.000 0.209 241 L C 2.524 179.395 176.870 0.003 0.000 1.094 241 L CA 1.278 56.109 54.840 -0.014 0.000 0.763 241 L CB -0.644 41.387 42.059 -0.046 0.000 0.908 241 L HN 0.420 nan 8.230 nan 0.000 0.437 242 C N -0.542 118.763 119.300 0.008 0.000 2.475 242 C HA 0.010 4.473 4.460 0.004 0.000 0.279 242 C C 3.092 178.091 174.990 0.014 0.000 1.322 242 C CA 0.516 59.539 59.018 0.008 0.000 1.734 242 C CB -0.815 26.931 27.740 0.009 0.000 2.005 242 C HN 0.589 nan 8.230 nan 0.000 0.495 243 A N 0.703 123.536 122.820 0.021 0.000 1.898 243 A HA -0.058 4.264 4.320 0.004 0.000 0.216 243 A C 2.099 179.711 177.584 0.045 0.000 1.181 243 A CA 1.300 53.351 52.037 0.024 0.000 0.620 243 A CB -0.619 18.395 19.000 0.023 0.000 0.819 243 A HN 0.583 nan 8.150 nan 0.000 0.442 244 L N -0.625 120.643 121.223 0.074 0.000 2.042 244 L HA -0.245 4.097 4.340 0.004 0.000 0.210 244 L C 3.116 180.092 176.870 0.177 0.000 1.076 244 L CA 1.161 56.099 54.840 0.162 0.000 0.749 244 L CB -0.596 41.535 42.059 0.120 0.000 0.893 244 L HN 0.451 nan 8.230 nan 0.000 0.432 245 A N 0.168 123.023 122.820 0.057 0.000 1.883 245 A HA -0.243 4.079 4.320 0.004 0.000 0.217 245 A C 2.335 179.916 177.584 -0.006 0.000 1.186 245 A CA 1.907 53.944 52.037 -0.001 0.000 0.624 245 A CB -0.403 18.586 19.000 -0.018 0.000 0.822 245 A HN 0.327 nan 8.150 nan 0.000 0.444 246 K N -0.472 119.926 120.400 -0.002 0.000 2.057 246 K HA -0.160 4.162 4.320 0.004 0.000 0.207 246 K C 2.231 178.802 176.600 -0.048 0.000 1.049 246 K CA 1.611 57.885 56.287 -0.022 0.000 0.931 246 K CB -0.164 32.326 32.500 -0.017 0.000 0.714 246 K HN 0.481 nan 8.250 nan 0.000 0.440 247 K N 0.394 120.759 120.400 -0.058 0.000 2.103 247 K HA -0.177 4.145 4.320 0.004 0.000 0.207 247 K C 1.165 177.568 176.600 -0.329 0.000 1.048 247 K CA 1.631 57.799 56.287 -0.199 0.000 0.930 247 K CB 0.016 32.349 32.500 -0.277 0.000 0.716 247 K HN 0.299 nan 8.250 nan 0.000 0.444 248 H N -0.205 118.810 119.070 -0.092 0.000 2.586 248 H HA 0.213 4.772 4.556 0.004 0.000 0.273 248 H C -0.308 174.902 175.328 -0.197 0.000 0.997 248 H CA -0.054 55.907 56.048 -0.146 0.000 1.177 248 H CB 0.780 30.393 29.762 -0.248 0.000 1.471 248 H HN 0.040 nan 8.280 nan 0.000 0.538 249 K N 0.755 121.110 120.400 -0.075 0.000 3.069 249 K HA -0.181 4.141 4.320 0.004 0.000 0.267 249 K C -0.316 176.208 176.600 -0.126 0.000 1.082 249 K CA 0.445 56.681 56.287 -0.084 0.000 0.782 249 K CB -1.047 31.417 32.500 -0.060 0.000 1.230 249 K HN 0.303 nan 8.250 nan 0.000 0.488 250 R N -0.190 120.199 120.500 -0.184 0.000 3.006 250 R HA 0.475 4.817 4.340 0.004 0.000 0.235 250 R C 0.921 177.143 176.300 -0.131 0.000 1.362 250 R CA -0.230 55.724 56.100 -0.244 0.000 1.067 250 R CB 0.451 30.408 30.300 -0.572 0.000 1.396 250 R HN 0.261 nan 8.270 nan 0.000 0.504 251 T N -2.524 111.973 114.554 -0.095 0.000 2.936 251 T HA 0.360 4.712 4.350 0.004 0.000 0.282 251 T C -1.982 172.703 174.700 -0.024 0.000 1.003 251 T CA -1.833 60.243 62.100 -0.041 0.000 1.005 251 T CB 1.792 70.651 68.868 -0.015 0.000 1.097 251 T HN 0.094 nan 8.240 nan 0.000 0.532 252 P HA 0.002 nan 4.420 nan 0.000 0.217 252 P C 1.638 178.936 177.300 -0.003 0.000 1.150 252 P CA 1.412 64.504 63.100 -0.013 0.000 0.832 252 P CB -0.317 31.372 31.700 -0.020 0.000 0.787 253 A N -0.349 122.474 122.820 0.005 0.000 1.883 253 A HA -0.190 4.132 4.320 0.004 0.000 0.217 253 A C 2.236 179.855 177.584 0.058 0.000 1.186 253 A CA 1.540 53.591 52.037 0.024 0.000 0.624 253 A CB -1.714 17.306 19.000 0.032 0.000 0.822 253 A HN 0.120 nan 8.150 nan 0.000 0.444 254 L N -0.258 121.009 121.223 0.073 0.000 2.131 254 L HA -0.181 4.161 4.340 0.004 0.000 0.210 254 L C 2.360 179.389 176.870 0.265 0.000 1.092 254 L CA 0.682 55.615 54.840 0.155 0.000 0.759 254 L CB -0.365 41.765 42.059 0.118 0.000 0.903 254 L HN 0.377 nan 8.230 nan 0.000 0.435 255 I N -0.159 120.514 120.570 0.172 0.000 2.233 255 I HA -0.211 3.961 4.170 0.004 0.000 0.243 255 I C 2.860 179.047 176.117 0.118 0.000 1.093 255 I CA 1.446 62.852 61.300 0.177 0.000 1.380 255 I CB -1.506 36.533 38.000 0.066 0.000 1.067 255 I HN 0.166 nan 8.210 nan 0.000 0.413 256 A N 1.228 124.087 122.820 0.065 0.000 1.917 256 A HA -0.193 4.129 4.320 0.004 0.000 0.219 256 A C 2.410 180.069 177.584 0.124 0.000 1.182 256 A CA 1.605 53.681 52.037 0.065 0.000 0.633 256 A CB -0.850 18.164 19.000 0.023 0.000 0.819 256 A HN 0.422 nan 8.150 nan 0.000 0.448 257 L N -1.872 119.402 121.223 0.084 0.000 2.095 257 L HA -0.087 4.255 4.340 0.004 0.000 0.204 257 L C 2.741 179.594 176.870 -0.027 0.000 1.080 257 L CA 1.435 56.296 54.840 0.034 0.000 0.759 257 L CB -0.411 41.653 42.059 0.008 0.000 0.914 257 L HN 0.344 nan 8.230 nan 0.000 0.439 258 R N -0.184 120.289 120.500 -0.045 0.000 2.081 258 R HA -0.245 4.097 4.340 0.004 0.000 0.235 258 R C 2.301 178.554 176.300 -0.078 0.000 1.131 258 R CA 1.551 57.534 56.100 -0.196 0.000 0.960 258 R CB -0.987 29.066 30.300 -0.412 0.000 0.856 258 R HN 0.243 nan 8.270 nan 0.000 0.436 259 Y N 1.215 121.455 120.300 -0.099 0.000 2.062 259 Y HA -0.405 4.147 4.550 0.003 0.000 0.273 259 Y C 1.948 177.808 175.900 -0.067 0.000 1.206 259 Y CA 2.500 60.560 58.100 -0.067 0.000 1.125 259 Y CB -0.354 38.087 38.460 -0.032 0.000 0.951 259 Y HN 0.205 nan 8.280 nan 0.000 0.501 260 Q N -0.065 119.657 119.800 -0.130 0.000 2.046 260 Q HA -0.142 4.201 4.340 0.004 0.000 0.200 260 Q C 2.577 178.464 176.000 -0.188 0.000 0.975 260 Q CA 1.768 57.444 55.803 -0.212 0.000 0.836 260 Q CB -0.680 28.021 28.738 -0.062 0.000 0.896 260 Q HN 0.575 nan 8.270 nan 0.000 0.428 261 L N 0.639 121.772 121.223 -0.149 0.000 2.042 261 L HA -0.226 4.116 4.340 0.004 0.000 0.210 261 L C 2.396 179.190 176.870 -0.127 0.000 1.076 261 L CA 1.372 56.135 54.840 -0.129 0.000 0.749 261 L CB -0.499 41.460 42.059 -0.167 0.000 0.893 261 L HN 0.298 nan 8.230 nan 0.000 0.432 262 Q N -0.013 119.694 119.800 -0.154 0.000 2.369 262 Q HA -0.123 4.219 4.340 0.004 0.000 0.206 262 Q C 1.644 177.556 176.000 -0.147 0.000 0.963 262 Q CA 0.615 56.340 55.803 -0.130 0.000 0.894 262 Q CB 0.091 28.762 28.738 -0.111 0.000 0.965 262 Q HN 0.567 nan 8.270 nan 0.000 0.475 263 R N -0.844 119.525 120.500 -0.219 0.000 2.466 263 R HA 0.222 4.564 4.340 0.004 0.000 0.279 263 R C 0.527 176.728 176.300 -0.166 0.000 0.976 263 R CA 0.608 56.572 56.100 -0.227 0.000 1.081 263 R CB 0.219 30.288 30.300 -0.385 0.000 1.215 263 R HN 0.087 nan 8.270 nan 0.000 0.546 264 G N 0.871 109.596 108.800 -0.125 0.000 2.160 264 G HA2 -0.225 3.738 3.960 0.004 0.000 0.244 264 G HA3 -0.225 3.738 3.960 0.004 0.000 0.244 264 G C -0.291 174.560 174.900 -0.080 0.000 1.022 264 G CA 0.158 45.206 45.100 -0.086 0.000 0.741 264 G HN 0.206 nan 8.290 nan 0.000 0.508 265 V N 0.432 120.290 119.914 -0.095 0.000 2.459 265 V HA 0.550 4.672 4.120 0.004 0.000 0.295 265 V C 0.786 176.858 176.094 -0.036 0.000 1.029 265 V CA -0.918 61.339 62.300 -0.071 0.000 0.874 265 V CB 1.989 33.752 31.823 -0.100 0.000 0.985 265 V HN 0.243 nan 8.190 nan 0.000 0.438 266 V N 5.641 125.555 119.914 -0.000 0.000 2.508 266 V HA 0.276 4.398 4.120 0.004 0.000 0.281 266 V C 0.124 176.241 176.094 0.038 0.000 1.041 266 V CA 0.007 62.329 62.300 0.037 0.000 1.016 266 V CB 1.510 33.378 31.823 0.075 0.000 0.984 266 V HN 0.594 nan 8.190 nan 0.000 0.478 267 V N 7.291 127.223 119.914 0.031 0.000 2.495 267 V HA 0.539 4.662 4.120 0.004 0.000 0.298 267 V C -0.256 175.856 176.094 0.031 0.000 1.031 267 V CA -0.543 61.775 62.300 0.029 0.000 0.871 267 V CB 1.844 33.674 31.823 0.012 0.000 0.988 267 V HN 0.725 nan 8.190 nan 0.000 0.432 268 L N 5.596 126.844 121.223 0.042 0.000 2.379 268 L HA 0.869 5.211 4.340 0.004 0.000 0.269 268 L C 0.095 177.004 176.870 0.065 0.000 1.084 268 L CA -0.491 54.368 54.840 0.032 0.000 0.802 268 L CB 1.641 43.719 42.059 0.033 0.000 1.175 268 L HN 0.739 nan 8.230 nan 0.000 0.448 269 A N 2.649 125.508 122.820 0.065 0.000 2.442 269 A HA 0.403 4.725 4.320 0.004 0.000 0.284 269 A C -0.921 176.608 177.584 -0.090 0.000 1.058 269 A CA -0.673 51.403 52.037 0.064 0.000 0.738 269 A CB 1.361 20.487 19.000 0.211 0.000 1.242 269 A HN 0.559 nan 8.150 nan 0.000 0.421 270 K N 1.589 121.896 120.400 -0.155 0.000 2.234 270 K HA 0.579 4.902 4.320 0.004 0.000 0.282 270 K C -0.720 175.835 176.600 -0.074 0.000 1.039 270 K CA 0.198 56.317 56.287 -0.281 0.000 0.928 270 K CB 1.119 33.459 32.500 -0.268 0.000 1.039 270 K HN 0.784 nan 8.250 nan 0.000 0.470 271 S N 4.111 119.848 115.700 0.061 0.000 2.543 271 S HA 0.373 4.845 4.470 0.004 0.000 0.271 271 S C -1.048 173.840 174.600 0.480 0.000 1.148 271 S CA -0.600 57.726 58.200 0.209 0.000 0.914 271 S CB 0.517 63.848 63.200 0.218 0.000 1.096 271 S HN 0.508 nan 8.310 nan 0.000 0.471 272 Y N 2.936 123.284 120.300 0.080 0.000 2.571 272 Y HA 0.413 4.965 4.550 0.003 0.000 0.275 272 Y C 0.968 176.908 175.900 0.066 0.000 1.179 272 Y CA -0.808 57.346 58.100 0.090 0.000 1.242 272 Y CB -0.020 38.458 38.460 0.029 0.000 1.126 272 Y HN 0.647 nan 8.280 nan 0.000 0.524 273 N N 1.186 120.016 118.700 0.216 0.000 2.424 273 N HA 0.010 4.753 4.740 0.004 0.000 0.271 273 N C 1.038 176.616 175.510 0.113 0.000 0.985 273 N CA 0.165 53.294 53.050 0.131 0.000 0.921 273 N CB 1.299 39.846 38.487 0.101 0.000 1.149 273 N HN 0.377 nan 8.380 nan 0.000 0.492 274 E N 2.607 122.853 120.200 0.077 0.000 2.130 274 E HA -0.241 4.112 4.350 0.004 0.000 0.196 274 E C 0.777 177.420 176.600 0.071 0.000 0.998 274 E CA 1.490 57.926 56.400 0.061 0.000 0.806 274 E CB 0.332 30.054 29.700 0.035 0.000 0.738 274 E HN 0.597 nan 8.360 nan 0.000 0.459 275 Q N 0.288 120.128 119.800 0.067 0.000 2.046 275 Q HA -0.109 4.233 4.340 0.004 0.000 0.200 275 Q C 2.272 178.322 176.000 0.084 0.000 0.975 275 Q CA 1.284 57.125 55.803 0.064 0.000 0.836 275 Q CB -0.316 28.452 28.738 0.049 0.000 0.896 275 Q HN 0.344 nan 8.270 nan 0.000 0.428 276 R N 0.174 120.733 120.500 0.098 0.000 2.081 276 R HA -0.058 4.284 4.340 0.004 0.000 0.235 276 R C 2.499 178.909 176.300 0.184 0.000 1.131 276 R CA 1.042 57.216 56.100 0.123 0.000 0.960 276 R CB -0.525 29.841 30.300 0.110 0.000 0.856 276 R HN 0.215 nan 8.270 nan 0.000 0.436 277 I N 0.910 121.607 120.570 0.211 0.000 2.113 277 I HA -0.366 3.806 4.170 0.004 0.000 0.242 277 I C 2.405 178.697 176.117 0.292 0.000 1.064 277 I CA 1.734 63.209 61.300 0.292 0.000 1.320 277 I CB -0.240 37.865 38.000 0.174 0.000 1.028 277 I HN 0.160 nan 8.210 nan 0.000 0.406 278 R N -0.077 120.524 120.500 0.168 0.000 2.148 278 R HA -0.159 4.183 4.340 0.004 0.000 0.223 278 R C 2.201 178.561 176.300 0.100 0.000 1.088 278 R CA 0.927 57.097 56.100 0.117 0.000 0.985 278 R CB -0.353 29.992 30.300 0.076 0.000 0.880 278 R HN 0.533 nan 8.270 nan 0.000 0.451 279 Q N 1.089 120.955 119.800 0.111 0.000 2.049 279 Q HA -0.121 4.221 4.340 0.004 0.000 0.198 279 Q C 1.336 177.395 176.000 0.099 0.000 0.971 279 Q CA 1.282 57.139 55.803 0.090 0.000 0.833 279 Q CB 0.086 28.873 28.738 0.081 0.000 0.896 279 Q HN 0.232 nan 8.270 nan 0.000 0.434 280 N N 0.762 119.553 118.700 0.151 0.000 2.205 280 N HA -0.151 4.591 4.740 0.004 0.000 0.186 280 N C 1.761 177.286 175.510 0.025 0.000 1.015 280 N CA 1.526 54.671 53.050 0.159 0.000 0.862 280 N CB -0.423 38.268 38.487 0.339 0.000 0.986 280 N HN 0.397 nan 8.380 nan 0.000 0.429 281 V N -1.054 118.817 119.914 -0.072 0.000 3.444 281 V HA -0.036 4.086 4.120 0.004 0.000 0.271 281 V C 1.132 177.226 176.094 -0.000 0.000 1.188 281 V CA 1.050 63.230 62.300 -0.201 0.000 1.168 281 V CB -0.673 30.973 31.823 -0.295 0.000 0.810 281 V HN 0.194 nan 8.190 nan 0.000 0.500 282 Q N -0.246 119.578 119.800 0.040 0.000 2.280 282 Q HA 0.251 4.593 4.340 0.004 0.000 0.202 282 Q C 1.923 178.013 176.000 0.149 0.000 0.903 282 Q CA 0.462 56.333 55.803 0.114 0.000 0.948 282 Q CB 0.864 29.670 28.738 0.112 0.000 1.058 282 Q HN 0.567 nan 8.270 nan 0.000 0.493 283 V N -0.091 119.810 119.914 -0.023 0.000 2.828 283 V HA -0.220 3.902 4.120 0.004 0.000 0.260 283 V C 1.014 176.884 176.094 -0.374 0.000 1.101 283 V CA 1.660 63.852 62.300 -0.180 0.000 1.123 283 V CB -0.305 31.266 31.823 -0.421 0.000 0.704 283 V HN 0.336 nan 8.190 nan 0.000 0.493 284 F N 0.396 120.319 119.950 -0.044 0.000 2.743 284 F HA 0.193 4.722 4.527 0.003 0.000 0.297 284 F C 2.170 177.951 175.800 -0.032 0.000 1.131 284 F CA 0.549 58.504 58.000 -0.076 0.000 1.426 284 F CB -0.075 38.892 39.000 -0.055 0.000 1.116 284 F HN 0.299 nan 8.300 nan 0.000 0.583 285 E N 0.181 120.509 120.200 0.212 0.000 2.489 285 E HA 0.047 4.399 4.350 0.004 0.000 0.193 285 E C -0.200 176.568 176.600 0.280 0.000 1.057 285 E CA 0.258 56.791 56.400 0.223 0.000 0.866 285 E CB -0.061 29.769 29.700 0.217 0.000 0.916 285 E HN 0.405 nan 8.360 nan 0.000 0.500 286 F N -0.569 119.405 119.950 0.039 0.000 2.711 286 F HA 0.513 5.042 4.527 0.003 0.000 0.313 286 F C -1.584 174.218 175.800 0.003 0.000 1.141 286 F CA -1.273 56.744 58.000 0.028 0.000 0.941 286 F CB 1.113 40.129 39.000 0.027 0.000 1.349 286 F HN -0.348 nan 8.300 nan 0.000 0.464 287 Q N 1.404 121.197 119.800 -0.012 0.000 2.456 287 Q HA 0.727 5.069 4.340 0.004 0.000 0.283 287 Q C -1.724 174.277 176.000 0.001 0.000 1.084 287 Q CA -1.122 54.598 55.803 -0.139 0.000 0.801 287 Q CB 3.363 32.083 28.738 -0.031 0.000 1.434 287 Q HN 0.699 nan 8.270 nan 0.000 0.419 288 L N 0.866 122.055 121.223 -0.057 0.000 2.331 288 L HA 0.559 4.901 4.340 0.004 0.000 0.275 288 L C 0.456 177.357 176.870 0.052 0.000 1.022 288 L CA -0.826 54.023 54.840 0.015 0.000 0.812 288 L CB 1.785 43.845 42.059 0.003 0.000 1.257 288 L HN 0.767 nan 8.230 nan 0.000 0.435 289 T N -2.548 112.063 114.554 0.094 0.000 2.816 289 T HA 0.093 4.446 4.350 0.004 0.000 0.282 289 T C 1.234 175.969 174.700 0.059 0.000 0.993 289 T CA -0.131 62.015 62.100 0.076 0.000 0.994 289 T CB 1.249 70.171 68.868 0.090 0.000 1.025 289 T HN 0.717 nan 8.240 nan 0.000 0.529 290 S N -0.445 115.282 115.700 0.044 0.000 2.423 290 S HA -0.134 4.338 4.470 0.004 0.000 0.231 290 S C 1.789 176.418 174.600 0.048 0.000 1.014 290 S CA 1.045 59.268 58.200 0.038 0.000 0.965 290 S CB -0.642 62.573 63.200 0.025 0.000 0.785 290 S HN 0.810 nan 8.310 nan 0.000 0.495 291 E N 1.735 121.965 120.200 0.051 0.000 2.107 291 E HA -0.070 4.282 4.350 0.004 0.000 0.191 291 E C 1.931 178.567 176.600 0.061 0.000 0.982 291 E CA 1.425 57.855 56.400 0.050 0.000 0.809 291 E CB -0.302 29.427 29.700 0.047 0.000 0.756 291 E HN 0.769 nan 8.360 nan 0.000 0.459 292 E N -0.641 119.606 120.200 0.078 0.000 2.107 292 E HA -0.122 4.230 4.350 0.004 0.000 0.191 292 E C 1.943 178.593 176.600 0.083 0.000 0.982 292 E CA 0.902 57.355 56.400 0.088 0.000 0.809 292 E CB -0.056 29.721 29.700 0.128 0.000 0.756 292 E HN 0.270 nan 8.360 nan 0.000 0.459 293 M N 0.800 120.460 119.600 0.100 0.000 2.117 293 M HA -0.159 4.323 4.480 0.004 0.000 0.262 293 M C 2.243 178.628 176.300 0.143 0.000 1.065 293 M CA 1.429 56.824 55.300 0.157 0.000 1.114 293 M CB -0.670 32.005 32.600 0.126 0.000 1.361 293 M HN -0.011 nan 8.290 nan 0.000 0.408 294 K N 0.212 120.664 120.400 0.087 0.000 2.057 294 K HA -0.113 4.209 4.320 0.004 0.000 0.207 294 K C 1.967 178.594 176.600 0.046 0.000 1.049 294 K CA 1.473 57.799 56.287 0.064 0.000 0.931 294 K CB -0.022 32.504 32.500 0.043 0.000 0.714 294 K HN 0.246 nan 8.250 nan 0.000 0.440 295 A N 1.195 124.038 122.820 0.038 0.000 1.908 295 A HA -0.157 4.165 4.320 0.004 0.000 0.218 295 A C 2.018 179.591 177.584 -0.017 0.000 1.181 295 A CA 1.573 53.621 52.037 0.018 0.000 0.627 295 A CB -0.526 18.490 19.000 0.026 0.000 0.818 295 A HN 0.352 nan 8.150 nan 0.000 0.445 296 I N -0.525 120.011 120.570 -0.058 0.000 2.500 296 I HA -0.144 4.028 4.170 0.004 0.000 0.252 296 I C 1.558 177.543 176.117 -0.220 0.000 1.142 296 I CA 0.877 62.034 61.300 -0.238 0.000 1.451 296 I CB -0.496 37.193 38.000 -0.519 0.000 1.093 296 I HN 0.175 nan 8.210 nan 0.000 0.430 297 D N 1.499 121.894 120.400 -0.007 0.000 2.158 297 D HA -0.167 4.475 4.640 0.004 0.000 0.197 297 D C 2.195 178.507 176.300 0.020 0.000 0.995 297 D CA 1.637 55.681 54.000 0.073 0.000 0.846 297 D CB -0.467 40.392 40.800 0.099 0.000 0.941 297 D HN 0.402 nan 8.370 nan 0.000 0.456 298 G N 0.084 108.889 108.800 0.007 0.000 2.598 298 G HA2 -0.099 3.863 3.960 0.004 0.000 0.215 298 G HA3 -0.099 3.863 3.960 0.004 0.000 0.215 298 G C 1.521 176.433 174.900 0.020 0.000 1.131 298 G CA -0.046 45.061 45.100 0.011 0.000 0.785 298 G HN 0.279 nan 8.290 nan 0.000 0.539 299 L N 0.025 121.262 121.223 0.024 0.000 2.552 299 L HA 0.094 4.436 4.340 0.004 0.000 0.227 299 L C 1.071 178.036 176.870 0.158 0.000 1.146 299 L CA -0.414 54.487 54.840 0.102 0.000 0.858 299 L CB -0.516 41.609 42.059 0.110 0.000 0.969 299 L HN 0.093 nan 8.230 nan 0.000 0.451 300 N N 1.836 120.585 118.700 0.083 0.000 2.412 300 N HA -0.080 4.663 4.740 0.004 0.000 0.258 300 N C 0.857 176.391 175.510 0.039 0.000 1.236 300 N CA 0.404 53.498 53.050 0.073 0.000 0.882 300 N CB 0.418 38.902 38.487 -0.004 0.000 1.066 300 N HN 0.206 nan 8.380 nan 0.000 0.465 301 R N 1.766 122.294 120.500 0.048 0.000 2.549 301 R HA 0.181 4.523 4.340 0.004 0.000 0.399 301 R C 0.023 176.335 176.300 0.021 0.000 0.964 301 R CA -0.450 55.633 56.100 -0.028 0.000 1.173 301 R CB -0.587 29.610 30.300 -0.172 0.000 1.535 301 R HN 0.566 nan 8.270 nan 0.000 0.551 302 N N 0.623 119.390 118.700 0.112 0.000 2.776 302 N HA -0.139 4.603 4.740 0.004 0.000 0.250 302 N C -1.200 174.465 175.510 0.259 0.000 1.112 302 N CA 0.743 53.935 53.050 0.236 0.000 0.733 302 N CB -1.167 37.385 38.487 0.108 0.000 1.097 302 N HN 0.223 nan 8.380 nan 0.000 0.558 303 V N 1.627 121.660 119.914 0.197 0.000 2.339 303 V HA 0.201 4.323 4.120 0.004 0.000 0.261 303 V C 1.070 176.992 176.094 -0.287 0.000 1.058 303 V CA -0.329 61.923 62.300 -0.080 0.000 0.897 303 V CB 0.788 32.488 31.823 -0.206 0.000 1.052 303 V HN 0.228 nan 8.190 nan 0.000 0.480 304 R N 3.894 124.088 120.500 -0.511 0.000 2.198 304 R HA 0.257 4.599 4.340 0.004 0.000 0.339 304 R C 0.128 176.218 176.300 -0.350 0.000 1.020 304 R CA -0.337 55.305 56.100 -0.764 0.000 0.864 304 R CB 0.486 30.208 30.300 -0.964 0.000 1.105 304 R HN 0.640 nan 8.270 nan 0.000 0.463 305 Y N 3.245 123.499 120.300 -0.075 0.000 2.163 305 Y HA -0.124 4.428 4.550 0.002 0.000 0.288 305 Y C 0.994 176.912 175.900 0.030 0.000 1.136 305 Y CA 0.892 58.984 58.100 -0.012 0.000 1.147 305 Y CB 0.180 38.617 38.460 -0.039 0.000 0.987 305 Y HN 0.409 nan 8.280 nan 0.000 0.509 306 L N 1.419 122.766 121.223 0.207 0.000 2.352 306 L HA 0.192 4.534 4.340 0.004 0.000 0.272 306 L C 1.337 178.385 176.870 0.296 0.000 1.109 306 L CA 0.037 55.023 54.840 0.244 0.000 0.952 306 L CB -0.006 42.198 42.059 0.242 0.000 1.314 306 L HN 0.265 nan 8.230 nan 0.000 0.427 307 T N -0.939 113.807 114.554 0.320 0.000 2.951 307 T HA -0.064 4.288 4.350 0.004 0.000 0.268 307 T C 1.135 176.275 174.700 0.733 0.000 1.073 307 T CA 0.667 63.058 62.100 0.486 0.000 1.134 307 T CB -0.300 68.785 68.868 0.361 0.000 0.884 307 T HN 0.349 nan 8.240 nan 0.000 0.479 308 V N 3.023 123.251 119.914 0.523 0.000 4.448 308 V HA -0.267 3.856 4.120 0.004 0.000 0.248 308 V C 1.387 177.711 176.094 0.382 0.000 0.492 308 V CA 1.079 63.603 62.300 0.374 0.000 0.835 308 V CB -2.727 29.177 31.823 0.135 0.000 0.834 308 V HN 0.858 nan 8.190 nan 0.000 1.243 309 D N 0.686 121.262 120.400 0.293 0.000 2.348 309 D HA -0.141 4.502 4.640 0.004 0.000 0.216 309 D C 1.660 177.991 176.300 0.051 0.000 0.970 309 D CA 1.217 55.283 54.000 0.110 0.000 0.889 309 D CB -0.334 40.511 40.800 0.076 0.000 0.912 309 D HN 0.791 nan 8.370 nan 0.000 0.524 310 I N -3.331 117.261 120.570 0.037 0.000 2.381 310 I HA -0.220 3.952 4.170 0.004 0.000 0.255 310 I C 0.968 177.336 176.117 0.418 0.000 1.140 310 I CA 1.249 62.586 61.300 0.061 0.000 1.404 310 I CB -0.550 37.357 38.000 -0.155 0.000 1.075 310 I HN -0.204 nan 8.210 nan 0.000 0.433 311 F N 1.891 121.948 119.950 0.178 0.000 2.653 311 F HA 0.545 5.080 4.527 0.014 0.000 0.304 311 F C 1.531 177.368 175.800 0.062 0.000 1.092 311 F CA -1.124 57.058 58.000 0.303 0.000 1.279 311 F CB -0.688 38.508 39.000 0.325 0.000 1.044 311 F HN 0.014 nan 8.300 nan 0.000 0.564 312 A N -0.202 122.534 122.820 -0.140 0.000 2.462 312 A HA 0.496 4.818 4.320 0.004 0.000 0.243 312 A C 1.296 178.724 177.584 -0.261 0.000 1.076 312 A CA 1.112 52.774 52.037 -0.625 0.000 0.773 312 A CB -0.190 18.387 19.000 -0.705 0.000 1.010 312 A HN 0.721 nan 8.150 nan 0.000 0.493 313 G N 1.752 110.391 108.800 -0.268 0.000 3.246 313 G HA2 -0.077 3.885 3.960 0.004 0.000 0.196 313 G HA3 -0.077 3.885 3.960 0.004 0.000 0.196 313 G C -2.244 172.503 174.900 -0.256 0.000 2.019 313 G CA -0.118 44.849 45.100 -0.221 0.000 1.385 313 G HN 0.806 nan 8.290 nan 0.000 0.484 314 P HA 0.334 nan 4.420 nan 0.000 0.267 314 P C -1.969 175.227 177.300 -0.174 0.000 1.200 314 P CA -0.689 62.193 63.100 -0.364 0.000 0.772 314 P CB 0.767 32.117 31.700 -0.582 0.000 0.855 315 P HA -0.149 nan 4.420 nan 0.000 0.219 315 P C 0.777 178.009 177.300 -0.113 0.000 1.146 315 P CA 1.387 64.427 63.100 -0.100 0.000 0.808 315 P CB -0.120 31.521 31.700 -0.098 0.000 0.779 316 N N -2.295 116.318 118.700 -0.146 0.000 2.571 316 N HA -0.101 4.641 4.740 0.004 0.000 0.189 316 N C 0.200 175.576 175.510 -0.223 0.000 1.154 316 N CA -0.279 52.650 53.050 -0.203 0.000 0.907 316 N CB -0.243 38.124 38.487 -0.201 0.000 0.977 316 N HN 0.157 nan 8.380 nan 0.000 0.449 317 Y N 3.091 123.253 120.300 -0.231 0.000 2.729 317 Y HA 0.032 4.582 4.550 -0.001 0.000 0.331 317 Y C -1.619 174.097 175.900 -0.307 0.000 1.208 317 Y CA -1.929 56.045 58.100 -0.210 0.000 1.521 317 Y CB 0.902 39.307 38.460 -0.091 0.000 1.233 317 Y HN 0.111 nan 8.280 nan 0.000 0.539 318 P HA -0.086 nan 4.420 nan 0.000 0.231 318 P C 0.215 177.172 177.300 -0.571 0.000 1.168 318 P CA 1.131 63.693 63.100 -0.897 0.000 0.779 318 P CB 0.137 31.191 31.700 -1.077 0.000 0.844 319 F N -0.557 118.947 119.950 -0.743 0.000 2.639 319 F HA 0.263 4.796 4.527 0.009 0.000 0.302 319 F C 1.970 177.772 175.800 0.003 0.000 1.097 319 F CA -0.405 57.428 58.000 -0.279 0.000 1.294 319 F CB -0.970 37.929 39.000 -0.168 0.000 1.027 319 F HN -0.162 nan 8.300 nan 0.000 0.550 320 S N -1.235 114.571 115.700 0.177 0.000 2.395 320 S HA -0.063 4.409 4.470 0.004 0.000 0.225 320 S C 0.482 175.144 174.600 0.103 0.000 1.027 320 S CA 0.434 58.753 58.200 0.198 0.000 0.965 320 S CB -0.175 63.139 63.200 0.189 0.000 0.812 320 S HN 0.175 nan 8.310 nan 0.000 0.482 321 D N 1.522 121.945 120.400 0.039 0.000 2.382 321 D HA 0.093 4.736 4.640 0.004 0.000 0.240 321 D C 1.176 177.494 176.300 0.029 0.000 1.146 321 D CA -0.087 53.902 54.000 -0.018 0.000 0.897 321 D CB 0.383 41.114 40.800 -0.115 0.000 1.197 321 D HN 0.149 nan 8.370 nan 0.000 0.432 322 E N 0.735 120.943 120.200 0.014 0.000 2.065 322 E HA -0.227 4.125 4.350 0.004 0.000 0.201 322 E C -0.124 176.598 176.600 0.202 0.000 1.016 322 E CA 1.638 58.100 56.400 0.103 0.000 0.818 322 E CB 0.164 29.941 29.700 0.128 0.000 0.749 322 E HN 0.603 nan 8.360 nan 0.000 0.453 323 Y N 0.000 120.283 120.300 -0.028 0.000 2.660 323 Y HA 0.000 4.553 4.550 0.004 0.000 0.201 323 Y CA 0.000 58.083 58.100 -0.028 0.000 1.940 323 Y CB 0.000 38.424 38.460 -0.060 0.000 1.050 323 Y HN 0.000 nan 8.280 nan 0.000 0.758