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 1dlt_1_A DATA FIRST_RESID 3 DATA SEQUENCE VKIFNTQDVQ DFLRVASGLE QEGGNPRVKQ IIHRVLSDLY KAIEDLNITS DATA SEQUENCE DEYWAGVAYL NQLGANQEAG LLSPGLGFDH YLDMRMDAED AALGIENATP DATA SEQUENCE RTIEGPLYVA GAPESVGYAR MDDGSDPNGH TLILHGTIFD ADGKPLPNAK DATA SEQUENCE VEIWHANTKG FYSHFDPTGE QQAFNMRRSI ITDENGQYRV RTILPAGYGC DATA SEQUENCE PPEGPTQQLL NQLGRHGNRP AHIHYFVSAD GHRKLTTQIN VAGDPYTYDD DATA SEQUENCE FAYATREGLV VDAVEHTDPE AIKANDVEGP FAEMVFDLKL TRLVDGVDNQ DATA SEQUENCE VVDRPRLAV 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 3 V HA 0.000 nan 4.120 nan 0.000 0.244 3 V C 0.000 176.112 176.094 0.029 0.000 1.182 3 V CA 0.000 62.310 62.300 0.016 0.000 1.235 3 V CB 0.000 31.829 31.823 0.009 0.000 1.184 4 K N 5.185 125.608 120.400 0.038 0.000 2.621 4 K HA 0.590 4.910 4.320 0.000 0.000 0.233 4 K C 0.279 176.921 176.600 0.070 0.000 0.972 4 K CA -0.369 55.956 56.287 0.063 0.000 0.988 4 K CB 1.521 34.054 32.500 0.056 0.000 1.187 4 K HN 0.787 nan 8.250 nan 0.000 0.471 5 I N -1.340 119.288 120.570 0.096 0.000 4.442 5 I HA 0.180 4.350 4.170 0.000 0.000 0.331 5 I C 1.170 177.353 176.117 0.110 0.000 1.364 5 I CA -0.318 61.029 61.300 0.077 0.000 1.207 5 I CB 0.090 38.117 38.000 0.046 0.000 1.298 5 I HN 0.310 nan 8.210 nan 0.000 0.463 6 F N 3.312 123.291 119.950 0.049 0.000 2.161 6 F HA -0.149 4.378 4.527 0.000 0.000 0.300 6 F C 1.856 177.697 175.800 0.069 0.000 1.089 6 F CA 2.046 60.093 58.000 0.078 0.000 1.282 6 F CB -0.310 38.733 39.000 0.072 0.000 1.010 6 F HN 0.155 nan 8.300 nan 0.000 0.485 7 N N -0.330 118.359 118.700 -0.019 0.000 2.467 7 N HA -0.027 4.713 4.740 0.000 0.000 0.184 7 N C 0.200 175.647 175.510 -0.106 0.000 1.106 7 N CA 0.669 53.655 53.050 -0.106 0.000 0.892 7 N CB -0.251 38.266 38.487 0.051 0.000 0.969 7 N HN 0.383 nan 8.380 nan 0.000 0.454 8 T N -2.432 112.076 114.554 -0.076 0.000 2.802 8 T HA 0.024 4.374 4.350 0.000 0.000 0.305 8 T C 1.159 175.819 174.700 -0.067 0.000 1.053 8 T CA -0.380 61.691 62.100 -0.049 0.000 1.058 8 T CB 0.948 69.802 68.868 -0.023 0.000 0.988 8 T HN -0.021 nan 8.240 nan 0.000 0.539 9 Q N 0.627 120.404 119.800 -0.038 0.000 2.124 9 Q HA -0.127 4.213 4.340 0.000 0.000 0.202 9 Q C 1.953 177.947 176.000 -0.010 0.000 0.977 9 Q CA 1.765 57.552 55.803 -0.027 0.000 0.850 9 Q CB -0.418 28.312 28.738 -0.013 0.000 0.901 9 Q HN 0.753 nan 8.270 nan 0.000 0.429 10 D N -0.289 120.108 120.400 -0.006 0.000 2.104 10 D HA -0.127 4.513 4.640 0.000 0.000 0.194 10 D C 2.006 178.340 176.300 0.057 0.000 0.994 10 D CA 1.119 55.125 54.000 0.011 0.000 0.830 10 D CB 0.037 40.826 40.800 -0.019 0.000 0.959 10 D HN 0.095 nan 8.370 nan 0.000 0.452 11 V N 1.465 121.401 119.914 0.037 0.000 2.379 11 V HA -0.179 3.941 4.120 0.000 0.000 0.245 11 V C 2.525 178.654 176.094 0.057 0.000 1.044 11 V CA 1.220 63.588 62.300 0.114 0.000 1.036 11 V CB -0.355 31.501 31.823 0.054 0.000 0.664 11 V HN 0.095 nan 8.190 nan 0.000 0.453 12 Q N -0.060 119.692 119.800 -0.079 0.000 2.084 12 Q HA -0.198 4.142 4.340 0.000 0.000 0.202 12 Q C 2.021 178.027 176.000 0.010 0.000 0.978 12 Q CA 1.621 57.365 55.803 -0.098 0.000 0.844 12 Q CB -0.526 28.139 28.738 -0.122 0.000 0.898 12 Q HN 0.623 nan 8.270 nan 0.000 0.426 13 D N -0.047 120.381 120.400 0.047 0.000 2.123 13 D HA -0.106 4.534 4.640 0.000 0.000 0.200 13 D C 1.682 178.060 176.300 0.130 0.000 0.976 13 D CA 0.446 54.488 54.000 0.071 0.000 0.831 13 D CB -0.388 40.451 40.800 0.066 0.000 0.974 13 D HN 0.119 nan 8.370 nan 0.000 0.469 14 F N 1.740 121.692 119.950 0.004 0.000 2.091 14 F HA -0.156 4.371 4.527 0.000 0.000 0.299 14 F C 2.119 177.928 175.800 0.015 0.000 1.103 14 F CA 1.064 59.081 58.000 0.029 0.000 1.228 14 F CB -0.554 38.486 39.000 0.067 0.000 0.984 14 F HN -0.111 nan 8.300 nan 0.000 0.477 15 L N -0.252 120.909 121.223 -0.103 0.000 2.127 15 L HA -0.229 4.111 4.340 0.000 0.000 0.211 15 L C 2.652 179.474 176.870 -0.079 0.000 1.089 15 L CA 1.416 56.092 54.840 -0.273 0.000 0.757 15 L CB -0.535 41.362 42.059 -0.271 0.000 0.899 15 L HN 0.083 nan 8.230 nan 0.000 0.434 16 R N -0.977 119.535 120.500 0.019 0.000 2.090 16 R HA -0.084 4.256 4.340 0.000 0.000 0.228 16 R C 2.232 178.508 176.300 -0.039 0.000 1.110 16 R CA 0.961 57.071 56.100 0.018 0.000 0.973 16 R CB -0.357 29.928 30.300 -0.024 0.000 0.869 16 R HN 0.172 nan 8.270 nan 0.000 0.440 17 V N 1.187 121.068 119.914 -0.054 0.000 2.270 17 V HA -0.232 3.888 4.120 0.000 0.000 0.245 17 V C 2.474 178.501 176.094 -0.113 0.000 1.043 17 V CA 2.011 64.280 62.300 -0.051 0.000 1.014 17 V CB -0.741 31.094 31.823 0.020 0.000 0.645 17 V HN 0.389 nan 8.190 nan 0.000 0.447 18 A N -0.386 122.273 122.820 -0.268 0.000 1.940 18 A HA -0.214 4.106 4.320 0.000 0.000 0.219 18 A C 2.330 179.828 177.584 -0.143 0.000 1.176 18 A CA 2.286 54.154 52.037 -0.280 0.000 0.631 18 A CB -0.613 18.075 19.000 -0.521 0.000 0.814 18 A HN 0.522 nan 8.150 nan 0.000 0.446 19 S N -1.550 114.088 115.700 -0.103 0.000 2.603 19 S HA 0.322 4.792 4.470 0.000 0.000 0.220 19 S C 1.458 176.042 174.600 -0.027 0.000 0.967 19 S CA 0.825 59.005 58.200 -0.032 0.000 0.920 19 S CB -0.160 63.079 63.200 0.065 0.000 0.773 19 S HN 1.621 nan 8.310 nan 0.000 0.529 20 G N 1.188 109.965 108.800 -0.038 0.000 2.155 20 G HA2 -0.258 3.702 3.960 0.000 0.000 0.257 20 G HA3 -0.258 3.702 3.960 0.000 0.000 0.257 20 G C 0.579 175.458 174.900 -0.035 0.000 0.983 20 G CA 0.336 45.419 45.100 -0.029 0.000 0.676 20 G HN 0.449 nan 8.290 nan 0.000 0.528 21 L N 0.319 121.510 121.223 -0.053 0.000 2.353 21 L HA 0.051 4.391 4.340 0.000 0.000 0.220 21 L C 2.448 179.283 176.870 -0.058 0.000 1.133 21 L CA 2.108 56.901 54.840 -0.078 0.000 0.798 21 L CB -0.192 41.779 42.059 -0.147 0.000 0.922 21 L HN 0.376 nan 8.230 nan 0.000 0.445 22 E N -1.407 118.769 120.200 -0.040 0.000 2.216 22 E HA 0.038 4.388 4.350 0.000 0.000 0.192 22 E C 0.761 177.350 176.600 -0.019 0.000 0.973 22 E CA 0.008 56.392 56.400 -0.026 0.000 0.851 22 E CB -0.006 29.686 29.700 -0.015 0.000 0.804 22 E HN 0.413 nan 8.360 nan 0.000 0.477 23 Q N 0.975 120.765 119.800 -0.016 0.000 2.432 23 Q HA -0.026 4.314 4.340 0.000 0.000 0.264 23 Q C 1.037 177.029 176.000 -0.013 0.000 1.035 23 Q CA 0.490 56.286 55.803 -0.011 0.000 0.908 23 Q CB 0.969 29.702 28.738 -0.008 0.000 1.280 23 Q HN 0.293 nan 8.270 nan 0.000 0.455 24 E N 0.866 121.060 120.200 -0.009 0.000 2.216 24 E HA 0.056 4.406 4.350 0.000 0.000 0.192 24 E C 0.663 177.258 176.600 -0.008 0.000 0.973 24 E CA 0.411 56.806 56.400 -0.009 0.000 0.851 24 E CB 0.224 29.920 29.700 -0.007 0.000 0.804 24 E HN 0.691 nan 8.360 nan 0.000 0.477 25 G N -0.242 108.555 108.800 -0.006 0.000 2.563 25 G HA2 0.468 4.428 3.960 0.000 0.000 0.283 25 G HA3 0.468 4.428 3.960 0.000 0.000 0.283 25 G C 0.280 175.176 174.900 -0.006 0.000 1.309 25 G CA -0.031 45.067 45.100 -0.004 0.000 1.022 25 G HN 0.495 nan 8.290 nan 0.000 0.501 26 G N -0.767 108.031 108.800 -0.004 0.000 2.685 26 G HA2 -0.083 3.878 3.960 0.000 0.000 0.387 26 G HA3 -0.083 3.878 3.960 0.000 0.000 0.387 26 G C -0.481 174.415 174.900 -0.005 0.000 1.324 26 G CA -0.037 45.061 45.100 -0.004 0.000 0.878 26 G HN 1.038 nan 8.290 nan 0.000 0.527 27 N N 1.471 120.168 118.700 -0.005 0.000 2.457 27 N HA 0.445 5.185 4.740 0.000 0.000 0.250 27 N C -0.470 175.036 175.510 -0.007 0.000 0.982 27 N CA -1.776 51.271 53.050 -0.005 0.000 0.941 27 N CB 1.965 40.451 38.487 -0.003 0.000 1.120 27 N HN 0.229 nan 8.380 nan 0.000 0.505 28 P HA -0.181 nan 4.420 nan 0.000 0.216 28 P C 1.146 178.440 177.300 -0.008 0.000 1.150 28 P CA 0.938 64.030 63.100 -0.013 0.000 0.843 28 P CB 0.604 32.295 31.700 -0.015 0.000 0.787 29 R N 0.730 121.227 120.500 -0.005 0.000 2.081 29 R HA -0.065 4.275 4.340 0.000 0.000 0.235 29 R C 2.167 178.469 176.300 0.004 0.000 1.131 29 R CA 1.491 57.591 56.100 -0.000 0.000 0.960 29 R CB -1.642 28.658 30.300 -0.000 0.000 0.856 29 R HN 0.001 nan 8.270 nan 0.000 0.436 30 V N 1.237 121.152 119.914 0.002 0.000 2.358 30 V HA -0.215 3.905 4.120 0.000 0.000 0.246 30 V C 2.099 178.199 176.094 0.009 0.000 1.047 30 V CA 2.156 64.459 62.300 0.005 0.000 1.035 30 V CB -0.435 31.390 31.823 0.003 0.000 0.658 30 V HN 0.358 nan 8.190 nan 0.000 0.452 31 K N -0.118 120.285 120.400 0.004 0.000 2.097 31 K HA -0.254 4.066 4.320 0.000 0.000 0.206 31 K C 2.262 178.878 176.600 0.028 0.000 1.049 31 K CA 1.669 57.960 56.287 0.007 0.000 0.933 31 K CB -0.212 32.281 32.500 -0.012 0.000 0.717 31 K HN 0.523 nan 8.250 nan 0.000 0.442 32 Q N 1.214 121.024 119.800 0.018 0.000 2.050 32 Q HA -0.169 4.171 4.340 0.000 0.000 0.202 32 Q C 2.067 178.103 176.000 0.061 0.000 0.980 32 Q CA 1.441 57.264 55.803 0.032 0.000 0.840 32 Q CB -0.023 28.724 28.738 0.015 0.000 0.898 32 Q HN 0.311 nan 8.270 nan 0.000 0.424 33 I N 0.545 121.139 120.570 0.040 0.000 2.202 33 I HA -0.272 3.898 4.170 0.000 0.000 0.242 33 I C 2.211 178.348 176.117 0.033 0.000 1.091 33 I CA 0.573 61.894 61.300 0.036 0.000 1.368 33 I CB -0.284 37.730 38.000 0.023 0.000 1.058 33 I HN 0.307 nan 8.210 nan 0.000 0.410 34 I N 0.426 121.013 120.570 0.028 0.000 2.163 34 I HA -0.366 3.804 4.170 0.000 0.000 0.243 34 I C 2.626 178.743 176.117 -0.001 0.000 1.085 34 I CA 1.849 63.155 61.300 0.011 0.000 1.347 34 I CB -1.699 36.305 38.000 0.007 0.000 1.044 34 I HN 0.427 nan 8.210 nan 0.000 0.408 35 H N 1.238 120.274 119.070 -0.057 0.000 2.352 35 H HA -0.234 4.322 4.556 0.000 0.000 0.299 35 H C 2.390 177.684 175.328 -0.056 0.000 1.097 35 H CA 2.348 58.349 56.048 -0.077 0.000 1.311 35 H CB 0.163 29.887 29.762 -0.064 0.000 1.377 35 H HN 0.102 nan 8.280 nan 0.000 0.504 36 R N 0.829 121.317 120.500 -0.020 0.000 2.066 36 R HA -0.070 4.270 4.340 0.000 0.000 0.232 36 R C 2.564 178.821 176.300 -0.070 0.000 1.131 36 R CA 1.740 57.814 56.100 -0.043 0.000 0.955 36 R CB -0.975 29.349 30.300 0.040 0.000 0.851 36 R HN 0.194 nan 8.270 nan 0.000 0.432 37 V N 1.142 121.034 119.914 -0.038 0.000 2.343 37 V HA -0.225 3.895 4.120 0.000 0.000 0.247 37 V C 2.396 178.463 176.094 -0.046 0.000 1.051 37 V CA 1.920 64.207 62.300 -0.021 0.000 1.036 37 V CB -0.514 31.311 31.823 0.004 0.000 0.654 37 V HN 0.289 nan 8.190 nan 0.000 0.451 38 L N -0.336 120.817 121.223 -0.116 0.000 2.093 38 L HA -0.132 4.208 4.340 0.000 0.000 0.208 38 L C 2.637 179.357 176.870 -0.250 0.000 1.085 38 L CA 1.529 56.261 54.840 -0.181 0.000 0.755 38 L CB -0.657 41.189 42.059 -0.354 0.000 0.904 38 L HN 0.320 nan 8.230 nan 0.000 0.435 39 S N -0.170 115.363 115.700 -0.279 0.000 2.356 39 S HA -0.185 4.285 4.470 0.000 0.000 0.223 39 S C 1.539 176.133 174.600 -0.011 0.000 1.032 39 S CA 1.447 59.585 58.200 -0.103 0.000 1.005 39 S CB -0.293 62.817 63.200 -0.151 0.000 0.867 39 S HN 0.434 nan 8.310 nan 0.000 0.449 40 D N 1.561 121.930 120.400 -0.051 0.000 2.104 40 D HA -0.053 4.587 4.640 0.000 0.000 0.194 40 D C 1.937 178.206 176.300 -0.051 0.000 0.994 40 D CA 0.819 54.780 54.000 -0.065 0.000 0.830 40 D CB -0.442 40.339 40.800 -0.031 0.000 0.959 40 D HN 0.294 nan 8.370 nan 0.000 0.452 41 L N -0.306 120.935 121.223 0.031 0.000 2.046 41 L HA -0.204 4.136 4.340 0.000 0.000 0.208 41 L C 2.498 179.450 176.870 0.138 0.000 1.077 41 L CA 0.941 55.834 54.840 0.089 0.000 0.747 41 L CB -0.463 41.686 42.059 0.150 0.000 0.896 41 L HN 0.047 nan 8.230 nan 0.000 0.432 42 Y N 0.432 120.708 120.300 -0.039 0.000 2.165 42 Y HA -0.292 4.258 4.550 0.000 0.000 0.286 42 Y C 2.707 178.492 175.900 -0.193 0.000 1.155 42 Y CA 1.406 59.512 58.100 0.011 0.000 1.164 42 Y CB -0.511 38.096 38.460 0.246 0.000 0.978 42 Y HN 0.112 nan 8.280 nan 0.000 0.513 43 K N -0.135 120.002 120.400 -0.437 0.000 2.097 43 K HA -0.122 4.198 4.320 0.000 0.000 0.205 43 K C 2.224 178.610 176.600 -0.356 0.000 1.050 43 K CA 1.045 56.794 56.287 -0.897 0.000 0.938 43 K CB -0.205 31.556 32.500 -1.231 0.000 0.718 43 K HN 0.227 nan 8.250 nan 0.000 0.442 44 A N 1.159 123.861 122.820 -0.198 0.000 1.930 44 A HA -0.088 4.232 4.320 0.000 0.000 0.217 44 A C 2.012 179.550 177.584 -0.077 0.000 1.175 44 A CA 1.116 53.087 52.037 -0.111 0.000 0.627 44 A CB -0.451 18.512 19.000 -0.062 0.000 0.815 44 A HN 0.322 nan 8.150 nan 0.000 0.443 45 I N -0.658 119.873 120.570 -0.065 0.000 2.226 45 I HA -0.256 3.914 4.170 0.000 0.000 0.245 45 I C 2.562 178.643 176.117 -0.059 0.000 1.100 45 I CA 1.844 63.109 61.300 -0.058 0.000 1.374 45 I CB -0.239 37.705 38.000 -0.093 0.000 1.057 45 I HN 0.559 nan 8.210 nan 0.000 0.413 46 E N 1.080 121.239 120.200 -0.068 0.000 2.047 46 E HA -0.237 4.113 4.350 0.000 0.000 0.191 46 E C 1.673 178.248 176.600 -0.042 0.000 0.987 46 E CA 1.508 57.885 56.400 -0.038 0.000 0.799 46 E CB 0.118 29.815 29.700 -0.004 0.000 0.752 46 E HN 0.367 nan 8.360 nan 0.000 0.449 47 D N 0.490 120.847 120.400 -0.072 0.000 2.117 47 D HA -0.137 4.503 4.640 0.000 0.000 0.197 47 D C 1.812 178.089 176.300 -0.038 0.000 0.987 47 D CA 0.951 54.918 54.000 -0.054 0.000 0.829 47 D CB -0.039 40.718 40.800 -0.072 0.000 0.961 47 D HN 0.290 nan 8.370 nan 0.000 0.460 48 L N 0.097 121.296 121.223 -0.040 0.000 2.592 48 L HA 0.107 4.447 4.340 0.000 0.000 0.227 48 L C 0.383 177.240 176.870 -0.021 0.000 1.127 48 L CA -0.124 54.699 54.840 -0.028 0.000 0.884 48 L CB -0.515 41.526 42.059 -0.029 0.000 1.065 48 L HN 0.087 nan 8.230 nan 0.000 0.457 49 N N 1.724 120.411 118.700 -0.022 0.000 2.688 49 N HA -0.210 4.530 4.740 0.000 0.000 0.258 49 N C -0.170 175.333 175.510 -0.012 0.000 1.016 49 N CA -0.242 52.799 53.050 -0.015 0.000 0.747 49 N CB -0.493 37.989 38.487 -0.008 0.000 0.895 49 N HN 0.312 nan 8.380 nan 0.000 0.543 50 I N 1.720 122.280 120.570 -0.016 0.000 2.471 50 I HA 0.037 4.207 4.170 0.000 0.000 0.286 50 I C 1.504 177.620 176.117 -0.001 0.000 1.079 50 I CA -0.188 61.109 61.300 -0.004 0.000 1.398 50 I CB 0.926 38.928 38.000 0.004 0.000 1.403 50 I HN 0.238 nan 8.210 nan 0.000 0.530 51 T N 1.386 115.952 114.554 0.019 0.000 2.816 51 T HA 0.162 4.512 4.350 0.000 0.000 0.282 51 T C 1.137 175.875 174.700 0.064 0.000 0.993 51 T CA -0.725 61.395 62.100 0.034 0.000 0.994 51 T CB 1.488 70.385 68.868 0.047 0.000 1.025 51 T HN 0.528 nan 8.240 nan 0.000 0.529 52 S N 0.663 116.419 115.700 0.094 0.000 2.382 52 S HA -0.110 4.360 4.470 0.000 0.000 0.228 52 S C 1.615 176.399 174.600 0.307 0.000 1.027 52 S CA 1.397 59.711 58.200 0.191 0.000 0.991 52 S CB -0.630 62.742 63.200 0.286 0.000 0.823 52 S HN 0.805 nan 8.310 nan 0.000 0.469 53 D N 1.179 121.717 120.400 0.230 0.000 2.117 53 D HA -0.085 4.555 4.640 0.000 0.000 0.197 53 D C 2.033 178.433 176.300 0.166 0.000 0.987 53 D CA 1.056 55.187 54.000 0.218 0.000 0.829 53 D CB -0.240 40.640 40.800 0.132 0.000 0.961 53 D HN 0.507 nan 8.370 nan 0.000 0.460 54 E N -0.779 119.484 120.200 0.104 0.000 2.072 54 E HA -0.176 4.174 4.350 0.000 0.000 0.191 54 E C 1.906 178.514 176.600 0.012 0.000 0.985 54 E CA 0.471 56.903 56.400 0.052 0.000 0.801 54 E CB -0.179 29.539 29.700 0.031 0.000 0.750 54 E HN 0.352 nan 8.360 nan 0.000 0.452 55 Y N 0.133 120.355 120.300 -0.129 0.000 2.128 55 Y HA -0.276 4.274 4.550 0.000 0.000 0.284 55 Y C 1.636 177.328 175.900 -0.346 0.000 1.154 55 Y CA 1.804 59.723 58.100 -0.301 0.000 1.149 55 Y CB -0.466 37.694 38.460 -0.500 0.000 0.976 55 Y HN 0.080 nan 8.280 nan 0.000 0.505 56 W N -0.206 121.116 121.300 0.035 0.000 2.425 56 W HA -0.081 4.579 4.660 0.000 0.000 0.277 56 W C 2.612 179.093 176.519 -0.064 0.000 1.231 56 W CA 1.177 58.503 57.345 -0.031 0.000 1.248 56 W CB -0.535 28.974 29.460 0.083 0.000 1.117 56 W HN 0.163 nan 8.180 nan 0.000 0.568 57 A N 0.553 123.445 122.820 0.120 0.000 1.898 57 A HA -0.048 4.272 4.320 0.000 0.000 0.216 57 A C 2.258 179.861 177.584 0.031 0.000 1.181 57 A CA 1.860 53.948 52.037 0.084 0.000 0.620 57 A CB -1.435 17.601 19.000 0.059 0.000 0.819 57 A HN 0.308 nan 8.150 nan 0.000 0.442 58 G N -0.632 108.111 108.800 -0.094 0.000 2.408 58 G HA2 -0.082 3.878 3.960 0.000 0.000 0.217 58 G HA3 -0.082 3.878 3.960 0.000 0.000 0.217 58 G C 1.483 176.323 174.900 -0.100 0.000 1.150 58 G CA 1.188 46.219 45.100 -0.115 0.000 0.776 58 G HN 0.308 nan 8.290 nan 0.000 0.542 59 V N 1.466 121.233 119.914 -0.245 0.000 2.358 59 V HA -0.107 4.013 4.120 0.000 0.000 0.246 59 V C 3.303 179.425 176.094 0.047 0.000 1.047 59 V CA 1.939 64.162 62.300 -0.130 0.000 1.035 59 V CB -0.734 31.030 31.823 -0.097 0.000 0.658 59 V HN 0.465 nan 8.190 nan 0.000 0.452 60 A N -0.889 121.992 122.820 0.101 0.000 1.902 60 A HA -0.268 4.052 4.320 0.000 0.000 0.217 60 A C 2.159 179.790 177.584 0.078 0.000 1.181 60 A CA 2.008 54.105 52.037 0.101 0.000 0.623 60 A CB -0.779 18.290 19.000 0.116 0.000 0.818 60 A HN 0.632 nan 8.150 nan 0.000 0.443 61 Y N -0.130 120.169 120.300 -0.001 0.000 2.165 61 Y HA -0.191 4.359 4.550 0.000 0.000 0.286 61 Y C 1.983 177.884 175.900 0.002 0.000 1.155 61 Y CA 1.810 59.910 58.100 -0.000 0.000 1.164 61 Y CB -0.376 38.077 38.460 -0.011 0.000 0.978 61 Y HN 0.218 nan 8.280 nan 0.000 0.513 62 L N 0.982 122.208 121.223 0.006 0.000 2.012 62 L HA -0.272 4.068 4.340 0.000 0.000 0.210 62 L C 2.109 178.918 176.870 -0.103 0.000 1.073 62 L CA 1.847 56.656 54.840 -0.052 0.000 0.748 62 L CB -1.141 40.934 42.059 0.026 0.000 0.891 62 L HN 0.281 nan 8.230 nan 0.000 0.431 63 N N -0.811 117.855 118.700 -0.056 0.000 2.120 63 N HA -0.245 4.495 4.740 0.000 0.000 0.188 63 N C 1.825 177.281 175.510 -0.090 0.000 1.024 63 N CA 1.325 54.348 53.050 -0.045 0.000 0.852 63 N CB -0.173 38.311 38.487 -0.004 0.000 1.003 63 N HN 0.524 nan 8.380 nan 0.000 0.424 64 Q N 0.192 119.907 119.800 -0.140 0.000 2.119 64 Q HA -0.092 4.248 4.340 0.000 0.000 0.201 64 Q C 2.055 177.918 176.000 -0.228 0.000 0.972 64 Q CA 0.844 56.547 55.803 -0.166 0.000 0.847 64 Q CB -0.054 28.578 28.738 -0.177 0.000 0.903 64 Q HN 0.210 nan 8.270 nan 0.000 0.433 65 L N -0.075 120.928 121.223 -0.367 0.000 2.017 65 L HA -0.016 4.324 4.340 0.000 0.000 0.208 65 L C 2.117 178.906 176.870 -0.135 0.000 1.073 65 L CA 2.456 57.108 54.840 -0.314 0.000 0.745 65 L CB -0.961 40.877 42.059 -0.369 0.000 0.894 65 L HN 0.268 nan 8.230 nan 0.000 0.432 66 G N -1.398 107.340 108.800 -0.103 0.000 2.403 66 G HA2 -0.166 3.794 3.960 0.000 0.000 0.216 66 G HA3 -0.166 3.794 3.960 0.000 0.000 0.216 66 G C 1.596 176.473 174.900 -0.038 0.000 1.154 66 G CA 0.617 45.687 45.100 -0.050 0.000 0.784 66 G HN 0.625 nan 8.290 nan 0.000 0.538 67 A N 1.072 123.863 122.820 -0.049 0.000 1.978 67 A HA -0.071 4.249 4.320 0.000 0.000 0.220 67 A C 1.950 179.518 177.584 -0.026 0.000 1.170 67 A CA 1.795 53.812 52.037 -0.033 0.000 0.636 67 A CB -0.309 18.669 19.000 -0.037 0.000 0.810 67 A HN 0.391 nan 8.150 nan 0.000 0.448 68 N N -0.177 118.503 118.700 -0.034 0.000 2.270 68 N HA 0.101 4.841 4.740 0.000 0.000 0.198 68 N C -0.456 175.059 175.510 0.008 0.000 1.117 68 N CA 0.063 53.105 53.050 -0.013 0.000 0.845 68 N CB 0.349 38.824 38.487 -0.020 0.000 0.980 68 N HN 0.229 nan 8.380 nan 0.000 0.486 69 Q N -0.099 119.703 119.800 0.003 0.000 2.434 69 Q HA -0.242 4.098 4.340 0.000 0.000 0.299 69 Q C -0.481 175.538 176.000 0.031 0.000 1.286 69 Q CA 0.800 56.616 55.803 0.021 0.000 0.872 69 Q CB -1.941 26.824 28.738 0.045 0.000 1.193 69 Q HN 0.642 nan 8.270 nan 0.000 0.466 70 E N -1.343 118.867 120.200 0.017 0.000 2.501 70 E HA 0.232 4.582 4.350 0.000 0.000 0.200 70 E C 1.509 178.137 176.600 0.047 0.000 1.016 70 E CA 0.458 56.883 56.400 0.041 0.000 0.921 70 E CB 0.359 30.088 29.700 0.048 0.000 1.034 70 E HN 0.449 nan 8.360 nan 0.000 0.468 71 A N 0.993 123.828 122.820 0.024 0.000 1.978 71 A HA -0.126 4.194 4.320 0.000 0.000 0.220 71 A C 2.228 179.836 177.584 0.041 0.000 1.170 71 A CA 1.722 53.777 52.037 0.029 0.000 0.636 71 A CB -0.700 18.301 19.000 0.002 0.000 0.810 71 A HN 0.340 nan 8.150 nan 0.000 0.448 72 G N -1.571 107.248 108.800 0.032 0.000 2.920 72 G HA2 0.194 4.154 3.960 0.000 0.000 0.208 72 G HA3 0.194 4.154 3.960 0.000 0.000 0.208 72 G C 1.204 176.135 174.900 0.051 0.000 1.159 72 G CA 0.860 45.976 45.100 0.027 0.000 0.784 72 G HN 0.425 nan 8.290 nan 0.000 0.535 73 L N -0.391 120.888 121.223 0.093 0.000 2.388 73 L HA 0.453 4.793 4.340 0.000 0.000 0.209 73 L C 2.293 179.316 176.870 0.255 0.000 1.061 73 L CA 0.654 55.598 54.840 0.173 0.000 0.834 73 L CB -0.196 41.971 42.059 0.181 0.000 1.029 73 L HN 0.104 nan 8.230 nan 0.000 0.473 74 L N -1.321 120.028 121.223 0.210 0.000 2.093 74 L HA -0.162 4.178 4.340 0.000 0.000 0.208 74 L C 2.543 179.566 176.870 0.256 0.000 1.085 74 L CA 1.513 56.503 54.840 0.250 0.000 0.755 74 L CB -0.215 41.981 42.059 0.229 0.000 0.904 74 L HN 0.435 nan 8.230 nan 0.000 0.435 75 S N 0.227 116.046 115.700 0.199 0.000 2.369 75 S HA -0.131 4.339 4.470 0.000 0.000 0.225 75 S C -0.304 174.472 174.600 0.293 0.000 1.043 75 S CA 2.123 60.466 58.200 0.238 0.000 1.074 75 S CB -1.069 62.189 63.200 0.096 0.000 0.962 75 S HN 0.340 nan 8.310 nan 0.000 0.433 76 P HA 0.048 nan 4.420 nan 0.000 0.219 76 P C 1.624 178.910 177.300 -0.023 0.000 1.150 76 P CA 1.501 64.632 63.100 0.052 0.000 0.814 76 P CB -0.708 30.942 31.700 -0.085 0.000 0.787 77 G N 0.547 109.372 108.800 0.042 0.000 2.448 77 G HA2 -0.151 3.809 3.960 0.000 0.000 0.219 77 G HA3 -0.151 3.809 3.960 0.000 0.000 0.219 77 G C 1.499 176.532 174.900 0.222 0.000 1.127 77 G CA 0.257 45.433 45.100 0.126 0.000 0.766 77 G HN 0.255 nan 8.290 nan 0.000 0.552 78 L N 0.227 121.592 121.223 0.236 0.000 2.628 78 L HA 0.290 4.630 4.340 0.000 0.000 0.229 78 L C 2.004 178.856 176.870 -0.030 0.000 1.137 78 L CA 0.384 55.316 54.840 0.154 0.000 0.909 78 L CB 0.149 42.351 42.059 0.239 0.000 1.137 78 L HN 0.369 nan 8.230 nan 0.000 0.470 79 G N -0.418 108.447 108.800 0.108 0.000 2.199 79 G HA2 -0.363 3.597 3.960 0.000 0.000 0.254 79 G HA3 -0.363 3.597 3.960 0.000 0.000 0.254 79 G C 0.671 175.590 174.900 0.033 0.000 0.982 79 G CA 0.371 45.487 45.100 0.027 0.000 0.632 79 G HN 0.251 nan 8.290 nan 0.000 0.529 80 F N 1.634 121.655 119.950 0.118 0.000 2.065 80 F HA -0.024 4.503 4.527 0.000 0.000 0.298 80 F C 2.534 178.433 175.800 0.164 0.000 1.112 80 F CA 2.196 60.290 58.000 0.156 0.000 1.212 80 F CB -0.504 38.568 39.000 0.119 0.000 0.975 80 F HN 0.188 nan 8.300 nan 0.000 0.476 81 D N -1.585 119.014 120.400 0.332 0.000 2.133 81 D HA -0.238 4.402 4.640 0.000 0.000 0.195 81 D C 2.008 178.427 176.300 0.199 0.000 0.997 81 D CA 1.863 55.993 54.000 0.216 0.000 0.840 81 D CB -0.555 40.336 40.800 0.152 0.000 0.947 81 D HN 0.344 nan 8.370 nan 0.000 0.452 82 H N -1.093 118.054 119.070 0.128 0.000 2.395 82 H HA -0.112 4.444 4.556 0.000 0.000 0.299 82 H C 1.839 177.243 175.328 0.128 0.000 1.070 82 H CA 1.098 57.207 56.048 0.101 0.000 1.356 82 H CB -0.400 29.417 29.762 0.092 0.000 1.401 82 H HN 0.142 nan 8.280 nan 0.000 0.524 83 Y N 0.947 121.168 120.300 -0.132 0.000 2.165 83 Y HA -0.195 4.355 4.550 0.000 0.000 0.286 83 Y C 2.122 177.951 175.900 -0.118 0.000 1.155 83 Y CA 1.732 59.726 58.100 -0.177 0.000 1.164 83 Y CB -0.660 37.740 38.460 -0.099 0.000 0.978 83 Y HN 0.266 nan 8.280 nan 0.000 0.513 84 L N -0.319 120.861 121.223 -0.071 0.000 2.083 84 L HA -0.231 4.109 4.340 0.000 0.000 0.209 84 L C 2.068 178.855 176.870 -0.139 0.000 1.083 84 L CA 1.601 56.353 54.840 -0.146 0.000 0.752 84 L CB -0.622 41.436 42.059 -0.002 0.000 0.899 84 L HN 0.155 nan 8.230 nan 0.000 0.433 85 D N -0.183 120.159 120.400 -0.097 0.000 2.144 85 D HA -0.147 4.493 4.640 0.000 0.000 0.200 85 D C 2.356 178.572 176.300 -0.141 0.000 0.978 85 D CA 1.183 55.137 54.000 -0.077 0.000 0.833 85 D CB -0.082 40.715 40.800 -0.005 0.000 0.961 85 D HN 0.283 nan 8.370 nan 0.000 0.470 86 M N 0.181 119.629 119.600 -0.254 0.000 2.149 86 M HA -0.140 4.340 4.480 0.000 0.000 0.261 86 M C 2.213 178.415 176.300 -0.163 0.000 1.064 86 M CA 1.373 56.549 55.300 -0.206 0.000 1.102 86 M CB -0.133 32.339 32.600 -0.215 0.000 1.369 86 M HN -0.063 nan 8.290 nan 0.000 0.408 87 R N -0.068 120.288 120.500 -0.240 0.000 2.081 87 R HA -0.059 4.281 4.340 0.000 0.000 0.235 87 R C 2.178 178.402 176.300 -0.126 0.000 1.131 87 R CA 1.424 57.395 56.100 -0.216 0.000 0.960 87 R CB -0.367 29.743 30.300 -0.316 0.000 0.856 87 R HN 0.401 nan 8.270 nan 0.000 0.436 88 M N 0.610 120.146 119.600 -0.108 0.000 2.117 88 M HA -0.178 4.302 4.480 0.000 0.000 0.262 88 M C 1.345 177.621 176.300 -0.041 0.000 1.065 88 M CA 1.448 56.712 55.300 -0.059 0.000 1.114 88 M CB -0.227 32.352 32.600 -0.036 0.000 1.361 88 M HN 0.052 nan 8.290 nan 0.000 0.408 89 D N 0.520 120.895 120.400 -0.042 0.000 2.117 89 D HA -0.086 4.555 4.640 0.000 0.000 0.197 89 D C 1.997 178.283 176.300 -0.023 0.000 0.987 89 D CA 1.614 55.601 54.000 -0.021 0.000 0.829 89 D CB -0.226 40.566 40.800 -0.014 0.000 0.961 89 D HN 0.331 nan 8.370 nan 0.000 0.460 90 A N 0.840 123.637 122.820 -0.038 0.000 1.902 90 A HA -0.221 4.099 4.320 0.000 0.000 0.217 90 A C 2.120 179.688 177.584 -0.027 0.000 1.181 90 A CA 1.752 53.770 52.037 -0.031 0.000 0.623 90 A CB -0.564 18.411 19.000 -0.041 0.000 0.818 90 A HN 0.252 nan 8.150 nan 0.000 0.443 91 E N -0.394 119.785 120.200 -0.034 0.000 2.072 91 E HA -0.213 4.137 4.350 0.000 0.000 0.191 91 E C 1.239 177.828 176.600 -0.017 0.000 0.985 91 E CA 1.265 57.648 56.400 -0.028 0.000 0.801 91 E CB -0.074 29.605 29.700 -0.034 0.000 0.750 91 E HN 0.537 nan 8.360 nan 0.000 0.452 92 D N 0.175 120.567 120.400 -0.014 0.000 2.117 92 D HA -0.120 4.520 4.640 0.000 0.000 0.198 92 D C 1.824 178.122 176.300 -0.004 0.000 0.982 92 D CA 1.262 55.259 54.000 -0.006 0.000 0.828 92 D CB -0.365 40.436 40.800 0.001 0.000 0.967 92 D HN 0.262 nan 8.370 nan 0.000 0.464 93 A N 1.144 123.962 122.820 -0.004 0.000 1.908 93 A HA -0.123 4.197 4.320 0.000 0.000 0.218 93 A C 2.313 179.895 177.584 -0.004 0.000 1.181 93 A CA 2.389 54.425 52.037 -0.002 0.000 0.627 93 A CB -0.734 18.264 19.000 -0.002 0.000 0.818 93 A HN 0.246 nan 8.150 nan 0.000 0.445 94 A N -0.547 122.269 122.820 -0.007 0.000 1.930 94 A HA 0.042 4.362 4.320 0.000 0.000 0.217 94 A C 1.945 179.525 177.584 -0.006 0.000 1.175 94 A CA 1.335 53.368 52.037 -0.007 0.000 0.627 94 A CB -0.482 18.512 19.000 -0.010 0.000 0.815 94 A HN 0.470 nan 8.150 nan 0.000 0.443 95 L N -1.007 120.212 121.223 -0.007 0.000 2.599 95 L HA 0.146 4.486 4.340 0.000 0.000 0.230 95 L C 1.723 178.591 176.870 -0.004 0.000 1.141 95 L CA 0.488 55.325 54.840 -0.006 0.000 0.877 95 L CB -0.328 41.726 42.059 -0.007 0.000 1.009 95 L HN 0.596 nan 8.230 nan 0.000 0.447 96 G N 0.760 109.559 108.800 -0.003 0.000 2.184 96 G HA2 -0.306 3.654 3.960 0.000 0.000 0.264 96 G HA3 -0.306 3.654 3.960 0.000 0.000 0.264 96 G C 0.353 175.253 174.900 0.001 0.000 0.975 96 G CA -0.107 44.992 45.100 -0.001 0.000 0.642 96 G HN 0.331 nan 8.290 nan 0.000 0.536 97 I N 1.239 121.810 120.570 0.002 0.000 2.517 97 I HA 0.188 4.358 4.170 0.000 0.000 0.285 97 I C 0.569 176.691 176.117 0.009 0.000 1.106 97 I CA -0.147 61.156 61.300 0.006 0.000 1.402 97 I CB 1.012 39.016 38.000 0.007 0.000 1.399 97 I HN 0.029 nan 8.210 nan 0.000 0.535 98 E N 7.826 128.033 120.200 0.011 0.000 2.081 98 E HA 0.133 4.483 4.350 0.000 0.000 0.281 98 E C -0.862 175.748 176.600 0.018 0.000 0.986 98 E CA -0.511 55.896 56.400 0.012 0.000 0.796 98 E CB 0.682 30.386 29.700 0.007 0.000 1.085 98 E HN 0.432 nan 8.360 nan 0.000 0.398 99 N N 4.169 122.882 118.700 0.021 0.000 2.605 99 N HA 0.059 4.799 4.740 0.000 0.000 0.258 99 N C 0.748 176.274 175.510 0.026 0.000 1.156 99 N CA 0.171 53.239 53.050 0.029 0.000 1.008 99 N CB 1.242 39.750 38.487 0.035 0.000 1.354 99 N HN 0.519 nan 8.380 nan 0.000 0.509 100 A N 2.166 124.997 122.820 0.019 0.000 1.884 100 A HA -0.133 4.187 4.320 0.000 0.000 0.219 100 A C 1.074 178.663 177.584 0.009 0.000 1.197 100 A CA 1.397 53.435 52.037 0.002 0.000 0.637 100 A CB -0.240 18.751 19.000 -0.014 0.000 0.827 100 A HN 0.443 nan 8.150 nan 0.000 0.450 101 T N 1.691 116.258 114.554 0.022 0.000 2.756 101 T HA 0.501 4.851 4.350 0.000 0.000 0.290 101 T C -2.725 172.018 174.700 0.071 0.000 0.985 101 T CA -0.991 61.135 62.100 0.043 0.000 0.955 101 T CB 1.411 70.292 68.868 0.021 0.000 0.930 101 T HN 0.071 nan 8.240 nan 0.000 0.451 102 P HA 0.137 nan 4.420 nan 0.000 0.265 102 P C -0.018 177.335 177.300 0.088 0.000 1.193 102 P CA -0.401 62.747 63.100 0.080 0.000 0.765 102 P CB 0.488 32.237 31.700 0.081 0.000 0.823 103 R N 0.915 121.464 120.500 0.082 0.000 2.577 103 R HA 0.806 5.146 4.340 0.000 0.000 0.269 103 R C -0.004 176.352 176.300 0.093 0.000 1.084 103 R CA -0.582 55.574 56.100 0.093 0.000 1.163 103 R CB 0.597 30.949 30.300 0.086 0.000 1.100 103 R HN 0.348 nan 8.270 nan 0.000 0.547 104 T N 0.202 114.815 114.554 0.098 0.000 2.711 104 T HA 0.343 4.693 4.350 0.000 0.000 0.302 104 T C -0.622 174.139 174.700 0.101 0.000 1.373 104 T CA -0.948 61.208 62.100 0.094 0.000 1.000 104 T CB 0.772 69.666 68.868 0.043 0.000 1.483 104 T HN 0.674 nan 8.240 nan 0.000 0.499 105 I N 0.739 121.364 120.570 0.092 0.000 2.813 105 I HA 0.336 4.506 4.170 0.000 0.000 0.287 105 I C 1.321 177.517 176.117 0.132 0.000 1.196 105 I CA -0.002 61.360 61.300 0.103 0.000 1.421 105 I CB 0.652 38.699 38.000 0.078 0.000 1.365 105 I HN 0.905 nan 8.210 nan 0.000 0.591 106 E N 4.165 124.461 120.200 0.161 0.000 2.112 106 E HA 0.196 4.546 4.350 0.000 0.000 0.190 106 E C 0.940 177.648 176.600 0.180 0.000 0.979 106 E CA 0.779 57.299 56.400 0.201 0.000 0.814 106 E CB -0.004 29.820 29.700 0.206 0.000 0.762 106 E HN 1.118 nan 8.360 nan 0.000 0.460 107 G N 0.900 109.761 108.800 0.101 0.000 2.730 107 G HA2 -0.163 3.797 3.960 0.000 0.000 0.686 107 G HA3 -0.163 3.797 3.960 0.000 0.000 0.686 107 G C -2.217 172.647 174.900 -0.059 0.000 1.343 107 G CA -0.181 44.928 45.100 0.015 0.000 0.826 107 G HN 0.200 nan 8.290 nan 0.000 0.582 108 P HA 0.236 nan 4.420 nan 0.000 0.266 108 P C 0.995 178.053 177.300 -0.405 0.000 1.381 108 P CA 0.188 63.168 63.100 -0.199 0.000 0.940 108 P CB 0.026 31.625 31.700 -0.168 0.000 1.435 109 L N -1.114 119.807 121.223 -0.504 0.000 2.965 109 L HA 0.302 4.642 4.340 0.000 0.000 0.254 109 L C 0.557 177.165 176.870 -0.437 0.000 1.220 109 L CA -0.838 53.529 54.840 -0.787 0.000 1.023 109 L CB -0.430 40.952 42.059 -1.129 0.000 1.355 109 L HN -0.074 nan 8.230 nan 0.000 0.545 110 Y N 1.268 121.260 120.300 -0.514 0.000 2.397 110 Y HA 0.355 4.905 4.550 0.000 0.000 0.335 110 Y C -0.263 175.390 175.900 -0.413 0.000 1.213 110 Y CA -0.227 57.355 58.100 -0.862 0.000 1.391 110 Y CB 0.922 38.892 38.460 -0.817 0.000 1.293 110 Y HN -0.214 nan 8.280 nan 0.000 0.557 111 V N 6.145 125.259 119.914 -1.332 0.000 2.482 111 V HA 0.610 4.730 4.120 0.000 0.000 0.295 111 V C -0.224 175.264 176.094 -1.010 0.000 1.026 111 V CA -0.901 60.888 62.300 -0.852 0.000 0.856 111 V CB 1.001 32.429 31.823 -0.660 0.000 1.001 111 V HN 1.047 nan 8.190 nan 0.000 0.424 112 A N 3.142 125.606 122.820 -0.592 0.000 2.351 112 A HA 0.703 5.023 4.320 0.000 0.000 0.257 112 A C 1.295 178.846 177.584 -0.054 0.000 1.087 112 A CA 0.590 52.477 52.037 -0.249 0.000 0.798 112 A CB 0.390 19.401 19.000 0.018 0.000 1.033 112 A HN 2.255 nan 8.150 nan 0.000 0.488 113 G N -0.710 108.023 108.800 -0.112 0.000 2.163 113 G HA2 0.241 4.201 3.960 0.000 0.000 0.213 113 G HA3 0.241 4.201 3.960 0.000 0.000 0.213 113 G C 0.486 174.859 174.900 -0.878 0.000 0.991 113 G CA 0.191 45.133 45.100 -0.264 0.000 0.653 113 G HN 2.063 nan 8.290 nan 0.000 0.518 114 A N 1.180 123.563 122.820 -0.728 0.000 2.483 114 A HA 0.622 4.942 4.320 0.000 0.000 0.238 114 A C -0.832 176.425 177.584 -0.544 0.000 1.070 114 A CA -0.196 51.326 52.037 -0.859 0.000 0.770 114 A CB 0.087 18.946 19.000 -0.235 0.000 1.008 114 A HN 0.336 nan 8.150 nan 0.000 0.497 115 P HA 0.170 nan 4.420 nan 0.000 0.269 115 P C -0.644 176.573 177.300 -0.137 0.000 1.209 115 P CA 0.123 63.077 63.100 -0.243 0.000 0.776 115 P CB 0.680 32.281 31.700 -0.165 0.000 0.876 116 E N 1.174 121.319 120.200 -0.092 0.000 2.320 116 E HA 0.698 5.048 4.350 0.000 0.000 0.264 116 E C -0.934 175.650 176.600 -0.025 0.000 0.923 116 E CA -0.961 55.413 56.400 -0.045 0.000 0.796 116 E CB 1.750 31.434 29.700 -0.027 0.000 1.262 116 E HN 0.467 nan 8.360 nan 0.000 0.428 117 S N -0.165 115.532 115.700 -0.004 0.000 2.615 117 S HA 0.448 4.918 4.470 0.000 0.000 0.269 117 S C -1.029 173.592 174.600 0.035 0.000 1.161 117 S CA -1.000 57.206 58.200 0.011 0.000 0.817 117 S CB 1.077 64.277 63.200 0.001 0.000 1.131 117 S HN 0.383 nan 8.310 nan 0.000 0.467 118 V N 1.911 121.856 119.914 0.051 0.000 2.439 118 V HA 0.640 4.760 4.120 0.000 0.000 0.282 118 V C 1.671 177.825 176.094 0.100 0.000 1.039 118 V CA 0.713 63.053 62.300 0.066 0.000 0.913 118 V CB 0.157 32.012 31.823 0.053 0.000 0.983 118 V HN 1.836 nan 8.190 nan 0.000 0.460 119 G N 3.973 112.843 108.800 0.117 0.000 2.623 119 G HA2 -0.340 3.620 3.960 0.000 0.000 0.241 119 G HA3 -0.340 3.620 3.960 0.000 0.000 0.241 119 G C -0.057 174.977 174.900 0.224 0.000 1.114 119 G CA 1.444 46.637 45.100 0.154 0.000 0.682 119 G HN 1.173 nan 8.290 nan 0.000 0.524 120 Y N 0.439 120.781 120.300 0.070 0.000 2.571 120 Y HA 0.665 5.215 4.550 0.000 0.000 0.341 120 Y C -0.509 175.428 175.900 0.062 0.000 1.076 120 Y CA -0.012 58.127 58.100 0.066 0.000 1.029 120 Y CB 1.585 40.062 38.460 0.028 0.000 1.308 120 Y HN 1.239 nan 8.280 nan 0.000 0.461 121 A N 4.773 126.832 122.820 -1.269 0.000 2.599 121 A HA 0.651 4.971 4.320 0.000 0.000 0.294 121 A C -1.961 175.111 177.584 -0.853 0.000 1.055 121 A CA -0.934 50.547 52.037 -0.927 0.000 0.683 121 A CB 1.536 20.343 19.000 -0.321 0.000 1.278 121 A HN 0.867 nan 8.150 nan 0.000 0.412 122 R N 2.106 122.336 120.500 -0.450 0.000 2.265 122 R HA 0.616 4.956 4.340 0.000 0.000 0.319 122 R C 0.320 176.575 176.300 -0.076 0.000 1.006 122 R CA -0.572 55.434 56.100 -0.157 0.000 0.880 122 R CB 0.649 30.943 30.300 -0.009 0.000 1.077 122 R HN 0.824 nan 8.270 nan 0.000 0.454 123 M N 1.848 121.439 119.600 -0.015 0.000 2.501 123 M HA 0.045 4.525 4.480 0.000 0.000 0.261 123 M C 0.137 176.453 176.300 0.027 0.000 1.129 123 M CA 0.396 55.706 55.300 0.016 0.000 1.126 123 M CB 0.098 32.730 32.600 0.055 0.000 1.359 123 M HN 0.585 nan 8.290 nan 0.000 0.471 124 D N 0.375 120.800 120.400 0.041 0.000 2.272 124 D HA 0.140 4.780 4.640 0.000 0.000 0.247 124 D C -0.703 175.620 176.300 0.038 0.000 0.990 124 D CA -0.380 53.645 54.000 0.042 0.000 0.931 124 D CB 1.269 42.107 40.800 0.064 0.000 1.195 124 D HN 0.082 nan 8.370 nan 0.000 0.477 125 D N -1.241 119.180 120.400 0.036 0.000 2.388 125 D HA 0.189 4.829 4.640 0.000 0.000 0.221 125 D C 1.445 177.764 176.300 0.033 0.000 1.133 125 D CA -0.049 53.971 54.000 0.033 0.000 0.831 125 D CB -0.216 40.601 40.800 0.028 0.000 0.962 125 D HN 0.738 nan 8.370 nan 0.000 0.502 126 G N 0.679 109.502 108.800 0.039 0.000 2.233 126 G HA2 -0.377 3.583 3.960 0.000 0.000 0.270 126 G HA3 -0.377 3.583 3.960 0.000 0.000 0.270 126 G C 1.127 176.049 174.900 0.036 0.000 1.011 126 G CA 0.946 46.070 45.100 0.040 0.000 0.762 126 G HN 0.672 nan 8.290 nan 0.000 0.511 127 S N -1.220 114.501 115.700 0.035 0.000 2.527 127 S HA 0.137 4.607 4.470 0.000 0.000 0.222 127 S C 0.740 175.362 174.600 0.037 0.000 0.985 127 S CA 0.704 58.923 58.200 0.031 0.000 0.921 127 S CB 0.446 63.661 63.200 0.026 0.000 0.772 127 S HN 0.433 nan 8.310 nan 0.000 0.529 128 D N 3.174 123.600 120.400 0.044 0.000 2.352 128 D HA 0.262 4.902 4.640 0.000 0.000 0.245 128 D C -1.727 174.600 176.300 0.044 0.000 1.224 128 D CA -1.994 52.033 54.000 0.046 0.000 0.879 128 D CB 1.486 42.316 40.800 0.051 0.000 1.057 128 D HN 0.042 nan 8.370 nan 0.000 0.491 129 P HA -0.082 nan 4.420 nan 0.000 0.217 129 P C 0.395 177.719 177.300 0.039 0.000 1.148 129 P CA 0.872 63.993 63.100 0.036 0.000 0.828 129 P CB 0.306 32.024 31.700 0.029 0.000 0.783 130 N N -0.881 117.842 118.700 0.037 0.000 2.279 130 N HA 0.099 4.839 4.740 0.000 0.000 0.226 130 N C 0.789 176.335 175.510 0.060 0.000 1.126 130 N CA 0.131 53.205 53.050 0.039 0.000 0.846 130 N CB 0.238 38.737 38.487 0.019 0.000 1.050 130 N HN 0.062 nan 8.380 nan 0.000 0.502 131 G N 0.271 109.114 108.800 0.071 0.000 2.378 131 G HA2 0.024 3.984 3.960 0.000 0.000 0.255 131 G HA3 0.024 3.984 3.960 0.000 0.000 0.255 131 G C -0.689 174.299 174.900 0.147 0.000 1.270 131 G CA 0.122 45.278 45.100 0.093 0.000 0.876 131 G HN 0.294 nan 8.290 nan 0.000 0.521 132 H N 1.262 120.356 119.070 0.040 0.000 2.504 132 H HA 0.418 4.974 4.556 0.000 0.000 0.322 132 H C 0.594 175.971 175.328 0.082 0.000 1.055 132 H CA -0.443 55.638 56.048 0.055 0.000 1.231 132 H CB 0.633 30.417 29.762 0.036 0.000 1.417 132 H HN 0.381 nan 8.280 nan 0.000 0.472 133 T N 6.270 120.683 114.554 -0.234 0.000 2.905 133 T HA 0.077 4.427 4.350 0.000 0.000 0.299 133 T C 0.040 174.657 174.700 -0.139 0.000 1.024 133 T CA 0.207 62.226 62.100 -0.135 0.000 1.151 133 T CB -0.077 68.763 68.868 -0.046 0.000 0.987 133 T HN 0.447 nan 8.240 nan 0.000 0.535 134 L N 4.686 125.909 121.223 0.001 0.000 2.409 134 L HA 0.517 4.857 4.340 0.000 0.000 0.272 134 L C -1.236 175.708 176.870 0.124 0.000 0.980 134 L CA -0.993 53.892 54.840 0.075 0.000 0.826 134 L CB 1.298 43.371 42.059 0.024 0.000 1.268 134 L HN 0.480 nan 8.230 nan 0.000 0.407 135 I N 6.309 127.010 120.570 0.217 0.000 2.328 135 I HA 0.321 4.491 4.170 0.000 0.000 0.287 135 I C -0.315 175.955 176.117 0.256 0.000 1.012 135 I CA -0.308 61.117 61.300 0.208 0.000 1.195 135 I CB 1.517 39.630 38.000 0.188 0.000 1.350 135 I HN 0.492 nan 8.210 nan 0.000 0.464 136 L N 8.554 129.912 121.223 0.225 0.000 2.313 136 L HA 0.537 4.877 4.340 0.000 0.000 0.283 136 L C -0.928 176.081 176.870 0.232 0.000 1.013 136 L CA -0.278 54.684 54.840 0.203 0.000 0.816 136 L CB 1.256 43.444 42.059 0.215 0.000 1.236 136 L HN 0.801 nan 8.230 nan 0.000 0.419 137 H N 2.414 121.511 119.070 0.044 0.000 2.981 137 H HA 0.910 5.466 4.556 0.000 0.000 0.327 137 H C -0.745 174.310 175.328 -0.455 0.000 1.342 137 H CA -0.204 55.651 56.048 -0.322 0.000 1.123 137 H CB 1.793 31.450 29.762 -0.176 0.000 1.851 137 H HN 0.721 nan 8.280 nan 0.000 0.531 138 G N -0.659 107.693 108.800 -0.748 0.000 2.321 138 G HA2 0.463 4.424 3.960 0.000 0.000 0.296 138 G HA3 0.463 4.424 3.960 0.000 0.000 0.296 138 G C -1.562 173.182 174.900 -0.261 0.000 1.287 138 G CA -0.404 44.483 45.100 -0.355 0.000 0.846 138 G HN 0.750 nan 8.290 nan 0.000 0.508 139 T N 0.667 115.188 114.554 -0.056 0.000 2.887 139 T HA 0.636 4.986 4.350 0.000 0.000 0.288 139 T C -0.523 174.075 174.700 -0.169 0.000 1.021 139 T CA -0.446 61.554 62.100 -0.167 0.000 1.000 139 T CB 1.499 70.125 68.868 -0.404 0.000 1.034 139 T HN 0.418 nan 8.240 nan 0.000 0.467 140 I N 2.880 123.307 120.570 -0.239 0.000 2.354 140 I HA 0.447 4.617 4.170 0.000 0.000 0.292 140 I C -0.781 175.101 176.117 -0.391 0.000 0.989 140 I CA -0.794 60.404 61.300 -0.170 0.000 1.188 140 I CB 0.731 38.702 38.000 -0.049 0.000 1.342 140 I HN 0.562 nan 8.210 nan 0.000 0.457 141 F N 3.948 123.866 119.950 -0.053 0.000 2.450 141 F HA 0.316 4.843 4.527 0.000 0.000 0.332 141 F C 0.720 176.463 175.800 -0.095 0.000 1.093 141 F CA -0.857 57.110 58.000 -0.056 0.000 1.003 141 F CB 1.093 40.067 39.000 -0.043 0.000 1.151 141 F HN 0.482 nan 8.300 nan 0.000 0.474 142 D N 1.046 121.499 120.400 0.089 0.000 2.433 142 D HA 0.334 4.974 4.640 0.000 0.000 0.255 142 D C 1.058 177.467 176.300 0.182 0.000 1.226 142 D CA -0.382 53.623 54.000 0.008 0.000 1.015 142 D CB 0.334 41.200 40.800 0.109 0.000 1.091 142 D HN 0.536 nan 8.370 nan 0.000 0.527 143 A N -0.412 122.620 122.820 0.353 0.000 2.131 143 A HA -0.163 4.157 4.320 0.000 0.000 0.220 143 A C 1.300 178.960 177.584 0.125 0.000 1.158 143 A CA 1.394 53.559 52.037 0.214 0.000 0.665 143 A CB -0.571 18.535 19.000 0.177 0.000 0.795 143 A HN 0.550 nan 8.150 nan 0.000 0.460 144 D N -1.488 118.991 120.400 0.132 0.000 2.350 144 D HA 0.248 4.888 4.640 0.000 0.000 0.213 144 D C 1.235 177.579 176.300 0.073 0.000 1.031 144 D CA 1.024 55.074 54.000 0.084 0.000 0.861 144 D CB 0.190 41.038 40.800 0.080 0.000 0.926 144 D HN 0.586 nan 8.370 nan 0.000 0.520 145 G N 1.518 110.381 108.800 0.105 0.000 2.142 145 G HA2 -0.259 3.701 3.960 0.000 0.000 0.225 145 G HA3 -0.259 3.701 3.960 0.000 0.000 0.225 145 G C 0.013 175.058 174.900 0.242 0.000 1.015 145 G CA -0.266 44.877 45.100 0.072 0.000 0.716 145 G HN 0.264 nan 8.290 nan 0.000 0.508 146 K N 0.352 120.927 120.400 0.292 0.000 2.207 146 K HA 0.514 4.834 4.320 0.000 0.000 0.255 146 K C -2.710 174.003 176.600 0.190 0.000 0.941 146 K CA -2.323 54.119 56.287 0.258 0.000 0.825 146 K CB 2.193 34.771 32.500 0.131 0.000 1.119 146 K HN -0.064 nan 8.250 nan 0.000 0.430 147 P HA -0.078 nan 4.420 nan 0.000 0.264 147 P C -0.979 176.237 177.300 -0.140 0.000 1.183 147 P CA 0.205 63.141 63.100 -0.273 0.000 0.763 147 P CB 0.438 32.018 31.700 -0.200 0.000 0.807 148 L N 5.998 127.115 121.223 -0.176 0.000 2.366 148 L HA 0.423 4.763 4.340 0.000 0.000 0.266 148 L C -2.333 174.495 176.870 -0.069 0.000 1.010 148 L CA -2.451 52.331 54.840 -0.098 0.000 0.879 148 L CB 1.858 43.841 42.059 -0.126 0.000 1.228 148 L HN 0.220 nan 8.230 nan 0.000 0.439 149 P HA 0.126 nan 4.420 nan 0.000 0.274 149 P C -0.514 176.786 177.300 -0.001 0.000 1.237 149 P CA 0.184 63.275 63.100 -0.014 0.000 0.793 149 P CB 0.774 32.470 31.700 -0.007 0.000 0.977 150 N N -2.649 116.058 118.700 0.013 0.000 2.878 150 N HA -0.174 4.566 4.740 0.000 0.000 0.247 150 N C -0.011 175.510 175.510 0.019 0.000 1.021 150 N CA 0.286 53.348 53.050 0.019 0.000 0.873 150 N CB -1.481 37.017 38.487 0.018 0.000 1.128 150 N HN 0.628 nan 8.380 nan 0.000 0.571 151 A N 1.185 124.013 122.820 0.013 0.000 2.354 151 A HA 0.375 4.695 4.320 0.000 0.000 0.269 151 A C 0.430 178.036 177.584 0.035 0.000 1.109 151 A CA -0.072 51.971 52.037 0.010 0.000 0.800 151 A CB 0.693 19.683 19.000 -0.016 0.000 1.045 151 A HN 0.247 nan 8.150 nan 0.000 0.489 152 K N 2.539 122.964 120.400 0.042 0.000 2.264 152 K HA 0.478 4.798 4.320 0.000 0.000 0.277 152 K C -1.366 175.287 176.600 0.088 0.000 1.067 152 K CA -0.315 56.009 56.287 0.061 0.000 0.900 152 K CB 0.657 33.191 32.500 0.057 0.000 1.124 152 K HN 0.416 nan 8.250 nan 0.000 0.469 153 V N 5.119 125.082 119.914 0.082 0.000 2.333 153 V HA 0.197 4.317 4.120 0.000 0.000 0.274 153 V C -0.340 175.836 176.094 0.137 0.000 1.028 153 V CA -0.653 61.698 62.300 0.084 0.000 0.851 153 V CB 1.046 32.813 31.823 -0.094 0.000 1.000 153 V HN 0.784 nan 8.190 nan 0.000 0.456 154 E N 5.570 125.932 120.200 0.270 0.000 2.175 154 E HA 0.640 4.990 4.350 0.000 0.000 0.278 154 E C -0.984 175.830 176.600 0.357 0.000 0.969 154 E CA -0.440 56.173 56.400 0.355 0.000 0.796 154 E CB 2.257 32.284 29.700 0.546 0.000 1.104 154 E HN 0.555 nan 8.360 nan 0.000 0.395 155 I N 3.196 123.931 120.570 0.276 0.000 2.533 155 I HA 0.503 4.673 4.170 0.000 0.000 0.290 155 I C -1.067 175.279 176.117 0.382 0.000 1.056 155 I CA -0.953 60.416 61.300 0.115 0.000 1.057 155 I CB 1.068 38.981 38.000 -0.144 0.000 1.240 155 I HN 0.599 nan 8.210 nan 0.000 0.423 156 W N 5.357 126.694 121.300 0.062 0.000 3.127 156 W HA 0.781 5.441 4.660 0.000 0.000 0.330 156 W C -1.303 175.366 176.519 0.250 0.000 1.187 156 W CA -0.691 56.717 57.345 0.105 0.000 1.198 156 W CB 0.669 30.206 29.460 0.128 0.000 1.408 156 W HN 0.670 nan 8.180 nan 0.000 0.529 157 H N 0.446 119.632 119.070 0.194 0.000 2.902 157 H HA 0.835 5.391 4.556 0.000 0.000 0.297 157 H C -1.346 173.660 175.328 -0.536 0.000 1.406 157 H CA -1.000 54.964 56.048 -0.140 0.000 1.134 157 H CB 0.679 30.320 29.762 -0.202 0.000 1.833 157 H HN 0.824 nan 8.280 nan 0.000 0.527 158 A N 0.737 123.198 122.820 -0.600 0.000 2.252 158 A HA 0.499 4.819 4.320 0.000 0.000 0.305 158 A C -0.009 177.529 177.584 -0.076 0.000 1.097 158 A CA -0.279 51.407 52.037 -0.586 0.000 0.849 158 A CB 0.140 18.794 19.000 -0.577 0.000 1.142 158 A HN 0.951 nan 8.150 nan 0.000 0.499 159 N N -1.137 117.528 118.700 -0.060 0.000 2.443 159 N HA 0.202 4.942 4.740 0.000 0.000 0.294 159 N C 0.786 176.274 175.510 -0.036 0.000 1.289 159 N CA 0.308 53.365 53.050 0.012 0.000 0.966 159 N CB -0.741 37.767 38.487 0.035 0.000 1.122 159 N HN 0.553 nan 8.380 nan 0.000 0.569 160 T N -4.096 110.443 114.554 -0.024 0.000 3.163 160 T HA 0.042 4.392 4.350 0.000 0.000 0.260 160 T C 0.668 175.296 174.700 -0.120 0.000 1.156 160 T CA 0.782 62.851 62.100 -0.051 0.000 1.072 160 T CB -0.387 68.472 68.868 -0.015 0.000 0.937 160 T HN 0.514 nan 8.240 nan 0.000 0.528 161 K N 0.365 120.649 120.400 -0.194 0.000 2.358 161 K HA 0.406 4.726 4.320 0.000 0.000 0.200 161 K C 1.356 177.524 176.600 -0.719 0.000 1.030 161 K CA 0.167 56.206 56.287 -0.413 0.000 1.097 161 K CB 0.487 32.743 32.500 -0.407 0.000 0.862 161 K HN 0.389 nan 8.250 nan 0.000 0.534 162 G N 1.636 110.196 108.800 -0.400 0.000 2.143 162 G HA2 -0.247 3.713 3.960 0.000 0.000 0.248 162 G HA3 -0.247 3.713 3.960 0.000 0.000 0.248 162 G C -0.290 174.578 174.900 -0.055 0.000 0.991 162 G CA -0.097 44.851 45.100 -0.254 0.000 0.689 162 G HN 0.144 nan 8.290 nan 0.000 0.522 163 F N -0.313 119.702 119.950 0.108 0.000 2.450 163 F HA 0.757 5.284 4.527 0.000 0.000 0.332 163 F C 0.377 176.268 175.800 0.152 0.000 1.093 163 F CA -2.150 55.977 58.000 0.211 0.000 1.003 163 F CB 0.951 40.034 39.000 0.139 0.000 1.151 163 F HN 0.027 nan 8.300 nan 0.000 0.474 164 Y N -0.013 120.559 120.300 0.454 0.000 2.419 164 Y HA 0.395 4.945 4.550 0.000 0.000 0.328 164 Y C 0.613 176.692 175.900 0.299 0.000 1.162 164 Y CA -1.108 57.198 58.100 0.344 0.000 1.174 164 Y CB 1.321 40.006 38.460 0.375 0.000 1.228 164 Y HN 0.598 nan 8.280 nan 0.000 0.473 165 S N 0.683 116.596 115.700 0.354 0.000 2.568 165 S HA 0.092 4.562 4.470 0.000 0.000 0.282 165 S C -0.238 174.506 174.600 0.240 0.000 1.338 165 S CA 0.215 58.521 58.200 0.178 0.000 1.045 165 S CB 0.016 63.292 63.200 0.128 0.000 0.873 165 S HN 0.947 nan 8.310 nan 0.000 0.516 166 H N -0.575 118.379 119.070 -0.194 0.000 3.882 166 H HA -0.183 4.373 4.556 0.000 0.000 0.165 166 H C -0.164 174.689 175.328 -0.791 0.000 0.896 166 H CA 1.996 57.729 56.048 -0.525 0.000 1.243 166 H CB -1.947 27.387 29.762 -0.714 0.000 0.958 166 H HN 0.636 nan 8.280 nan 0.000 0.400 167 F N -0.167 119.829 119.950 0.077 0.000 2.837 167 F HA 0.208 4.735 4.527 0.000 0.000 0.328 167 F C 0.468 176.285 175.800 0.028 0.000 1.173 167 F CA -0.726 57.313 58.000 0.065 0.000 1.160 167 F CB 0.890 39.960 39.000 0.117 0.000 1.115 167 F HN -0.011 nan 8.300 nan 0.000 0.512 168 D N 4.128 124.561 120.400 0.055 0.000 2.338 168 D HA 0.109 4.749 4.640 0.000 0.000 0.255 168 D C -1.304 174.819 176.300 -0.295 0.000 1.237 168 D CA -1.645 52.270 54.000 -0.141 0.000 0.883 168 D CB 1.487 42.239 40.800 -0.080 0.000 1.087 168 D HN 0.076 nan 8.370 nan 0.000 0.485 169 P HA -0.089 nan 4.420 nan 0.000 0.228 169 P C 0.566 177.686 177.300 -0.300 0.000 1.151 169 P CA 0.691 63.572 63.100 -0.365 0.000 0.770 169 P CB -0.004 31.454 31.700 -0.403 0.000 0.786 170 T N -3.001 111.344 114.554 -0.348 0.000 3.218 170 T HA 0.538 4.888 4.350 0.000 0.000 0.236 170 T C 0.864 175.495 174.700 -0.114 0.000 1.005 170 T CA -0.058 61.939 62.100 -0.171 0.000 1.055 170 T CB -0.560 68.253 68.868 -0.092 0.000 1.136 170 T HN 0.331 nan 8.240 nan 0.000 0.577 171 G N 1.820 110.548 108.800 -0.120 0.000 2.553 171 G HA2 -0.183 3.777 3.960 0.000 0.000 0.242 171 G HA3 -0.183 3.777 3.960 0.000 0.000 0.242 171 G C -0.651 174.184 174.900 -0.109 0.000 1.277 171 G CA -0.441 44.600 45.100 -0.098 0.000 0.910 171 G HN 0.690 nan 8.290 nan 0.000 0.576 172 E N 0.236 120.378 120.200 -0.096 0.000 2.250 172 E HA 0.611 4.962 4.350 0.000 0.000 0.265 172 E C 0.009 176.558 176.600 -0.086 0.000 1.033 172 E CA -0.393 55.936 56.400 -0.117 0.000 0.888 172 E CB 1.233 30.862 29.700 -0.118 0.000 1.151 172 E HN 0.504 nan 8.360 nan 0.000 0.412 173 Q N 1.017 120.747 119.800 -0.117 0.000 2.359 173 Q HA 0.153 4.493 4.340 0.000 0.000 0.274 173 Q C -1.146 174.777 176.000 -0.129 0.000 1.074 173 Q CA -0.638 55.115 55.803 -0.083 0.000 0.810 173 Q CB 2.772 31.477 28.738 -0.056 0.000 1.342 173 Q HN 0.451 nan 8.270 nan 0.000 0.427 174 Q N 0.785 120.540 119.800 -0.076 0.000 2.414 174 Q HA 0.181 4.521 4.340 0.000 0.000 0.288 174 Q C -0.635 175.294 176.000 -0.120 0.000 1.086 174 Q CA 0.034 55.794 55.803 -0.071 0.000 0.943 174 Q CB 0.646 29.377 28.738 -0.012 0.000 1.282 174 Q HN 0.700 nan 8.270 nan 0.000 0.438 175 A N 2.875 125.618 122.820 -0.128 0.000 2.531 175 A HA 0.120 4.440 4.320 0.000 0.000 0.236 175 A C -0.223 177.412 177.584 0.085 0.000 1.062 175 A CA 0.069 51.993 52.037 -0.188 0.000 0.760 175 A CB -0.422 18.534 19.000 -0.074 0.000 0.995 175 A HN 0.899 nan 8.150 nan 0.000 0.501 176 F N -0.751 119.411 119.950 0.353 0.000 3.100 176 F HA -0.232 4.295 4.527 0.000 0.000 0.284 176 F C 0.809 176.655 175.800 0.077 0.000 0.875 176 F CA 1.221 59.324 58.000 0.171 0.000 1.039 176 F CB -2.112 36.918 39.000 0.050 0.000 1.111 176 F HN 0.818 nan 8.300 nan 0.000 0.575 177 N N 0.850 119.639 118.700 0.148 0.000 2.454 177 N HA 0.246 4.986 4.740 0.000 0.000 0.260 177 N C 0.883 176.419 175.510 0.043 0.000 1.218 177 N CA 0.450 53.545 53.050 0.076 0.000 0.904 177 N CB 0.206 38.710 38.487 0.029 0.000 1.065 177 N HN 0.390 nan 8.380 nan 0.000 0.462 178 M N 0.863 120.452 119.600 -0.018 0.000 2.537 178 M HA -0.260 4.220 4.480 0.000 0.000 0.205 178 M C -0.951 175.299 176.300 -0.083 0.000 0.450 178 M CA 0.941 56.127 55.300 -0.189 0.000 0.553 178 M CB -1.278 31.028 32.600 -0.490 0.000 2.046 178 M HN 0.616 nan 8.290 nan 0.000 0.797 179 R N 0.329 120.879 120.500 0.083 0.000 2.510 179 R HA 0.647 4.987 4.340 0.000 0.000 0.294 179 R C -0.614 175.762 176.300 0.128 0.000 1.056 179 R CA -0.943 55.263 56.100 0.176 0.000 0.918 179 R CB 1.816 32.261 30.300 0.241 0.000 1.187 179 R HN 0.083 nan 8.270 nan 0.000 0.437 180 R N 0.825 121.392 120.500 0.111 0.000 2.707 180 R HA 0.471 4.811 4.340 0.000 0.000 0.272 180 R C -1.080 175.264 176.300 0.072 0.000 1.011 180 R CA -0.891 55.238 56.100 0.049 0.000 0.893 180 R CB 2.511 32.823 30.300 0.020 0.000 1.233 180 R HN 0.495 nan 8.270 nan 0.000 0.464 181 S N 1.819 117.538 115.700 0.033 0.000 2.449 181 S HA 0.624 5.094 4.470 0.000 0.000 0.310 181 S C -0.048 174.579 174.600 0.045 0.000 1.096 181 S CA -0.621 57.617 58.200 0.063 0.000 1.095 181 S CB 1.008 64.235 63.200 0.045 0.000 1.007 181 S HN 0.322 nan 8.310 nan 0.000 0.474 182 I N 3.939 124.548 120.570 0.066 0.000 2.436 182 I HA 0.366 4.536 4.170 0.000 0.000 0.289 182 I C -0.830 175.337 176.117 0.084 0.000 1.010 182 I CA -0.806 60.538 61.300 0.075 0.000 1.098 182 I CB 1.506 39.574 38.000 0.114 0.000 1.266 182 I HN 0.373 nan 8.210 nan 0.000 0.434 183 I N 5.037 125.651 120.570 0.074 0.000 2.371 183 I HA 0.126 4.296 4.170 0.000 0.000 0.290 183 I C 1.024 177.193 176.117 0.087 0.000 1.028 183 I CA -0.242 61.098 61.300 0.067 0.000 1.345 183 I CB 0.946 38.975 38.000 0.047 0.000 1.407 183 I HN 0.594 nan 8.210 nan 0.000 0.501 184 T N 2.663 117.269 114.554 0.087 0.000 2.932 184 T HA 0.161 4.511 4.350 0.000 0.000 0.312 184 T C 0.184 174.919 174.700 0.059 0.000 1.071 184 T CA -0.782 61.375 62.100 0.095 0.000 1.128 184 T CB 0.708 69.618 68.868 0.070 0.000 0.984 184 T HN 0.611 nan 8.240 nan 0.000 0.549 185 D N 1.385 121.818 120.400 0.054 0.000 2.469 185 D HA 0.177 4.817 4.640 0.000 0.000 0.278 185 D C 1.102 177.408 176.300 0.010 0.000 1.231 185 D CA -0.695 53.325 54.000 0.033 0.000 1.075 185 D CB 0.059 40.880 40.800 0.034 0.000 1.121 185 D HN 0.491 nan 8.370 nan 0.000 0.571 186 E N -0.931 119.272 120.200 0.005 0.000 2.219 186 E HA -0.136 4.214 4.350 0.000 0.000 0.198 186 E C 0.855 177.446 176.600 -0.015 0.000 0.998 186 E CA 1.166 57.564 56.400 -0.003 0.000 0.818 186 E CB -0.343 29.356 29.700 -0.002 0.000 0.741 186 E HN 0.332 nan 8.360 nan 0.000 0.477 187 N N -0.528 118.158 118.700 -0.023 0.000 2.270 187 N HA 0.113 4.853 4.740 0.000 0.000 0.198 187 N C 0.555 176.016 175.510 -0.082 0.000 1.117 187 N CA 0.769 53.793 53.050 -0.044 0.000 0.845 187 N CB 1.143 39.607 38.487 -0.038 0.000 0.980 187 N HN 0.246 nan 8.380 nan 0.000 0.486 188 G N 1.155 109.916 108.800 -0.064 0.000 2.198 188 G HA2 -0.288 3.672 3.960 0.000 0.000 0.260 188 G HA3 -0.288 3.672 3.960 0.000 0.000 0.260 188 G C -0.107 174.749 174.900 -0.073 0.000 1.025 188 G CA 0.170 45.214 45.100 -0.092 0.000 0.769 188 G HN 0.390 nan 8.290 nan 0.000 0.507 189 Q N -1.136 118.652 119.800 -0.021 0.000 2.248 189 Q HA 0.711 5.051 4.340 0.000 0.000 0.263 189 Q C -0.241 175.832 176.000 0.122 0.000 1.007 189 Q CA -1.032 54.773 55.803 0.004 0.000 0.877 189 Q CB 1.563 30.273 28.738 -0.048 0.000 1.315 189 Q HN 0.716 nan 8.270 nan 0.000 0.454 190 Y N -1.665 118.691 120.300 0.093 0.000 2.545 190 Y HA 0.792 5.342 4.550 0.000 0.000 0.348 190 Y C -1.231 174.784 175.900 0.192 0.000 1.002 190 Y CA -1.266 56.913 58.100 0.132 0.000 1.039 190 Y CB 1.734 40.282 38.460 0.147 0.000 1.271 190 Y HN 0.590 nan 8.280 nan 0.000 0.467 191 R N 2.592 123.238 120.500 0.244 0.000 2.535 191 R HA 0.720 5.060 4.340 0.000 0.000 0.274 191 R C -2.171 174.307 176.300 0.297 0.000 1.090 191 R CA -0.807 55.432 56.100 0.231 0.000 0.930 191 R CB 2.199 32.616 30.300 0.194 0.000 1.223 191 R HN 1.012 nan 8.270 nan 0.000 0.441 192 V N 0.661 120.734 119.914 0.266 0.000 2.962 192 V HA 0.709 4.829 4.120 0.000 0.000 0.313 192 V C -1.024 175.166 176.094 0.159 0.000 1.099 192 V CA -1.101 61.275 62.300 0.126 0.000 0.971 192 V CB 1.887 33.786 31.823 0.127 0.000 1.028 192 V HN 0.868 nan 8.190 nan 0.000 0.430 193 R N 1.817 122.373 120.500 0.093 0.000 2.387 193 R HA 0.785 5.125 4.340 0.000 0.000 0.314 193 R C -0.465 175.884 176.300 0.082 0.000 0.958 193 R CA 0.333 56.504 56.100 0.119 0.000 0.846 193 R CB 1.869 32.265 30.300 0.160 0.000 1.147 193 R HN 1.154 nan 8.270 nan 0.000 0.447 194 T N 3.389 118.000 114.554 0.096 0.000 2.611 194 T HA 0.521 4.871 4.350 0.000 0.000 0.269 194 T C -1.145 173.611 174.700 0.094 0.000 1.032 194 T CA -0.504 61.674 62.100 0.129 0.000 1.178 194 T CB 0.548 69.571 68.868 0.259 0.000 1.651 194 T HN 0.603 nan 8.240 nan 0.000 0.456 195 I N -0.193 120.444 120.570 0.111 0.000 2.934 195 I HA 0.617 4.787 4.170 0.000 0.000 0.306 195 I C -0.987 175.110 176.117 -0.034 0.000 1.110 195 I CA -1.425 59.909 61.300 0.055 0.000 1.019 195 I CB 1.841 39.897 38.000 0.094 0.000 1.227 195 I HN 0.502 nan 8.210 nan 0.000 0.434 196 L N 4.931 126.148 121.223 -0.011 0.000 2.418 196 L HA 0.320 4.660 4.340 0.000 0.000 0.274 196 L C -1.910 174.911 176.870 -0.081 0.000 1.135 196 L CA -1.340 53.465 54.840 -0.058 0.000 0.870 196 L CB 0.628 42.713 42.059 0.043 0.000 1.154 196 L HN 0.470 nan 8.230 nan 0.000 0.462 197 P HA 0.219 nan 4.420 nan 0.000 0.276 197 P C -1.144 176.101 177.300 -0.092 0.000 1.244 197 P CA -0.520 62.500 63.100 -0.133 0.000 0.801 197 P CB 1.492 33.049 31.700 -0.238 0.000 1.006 198 A N 1.434 124.207 122.820 -0.079 0.000 2.320 198 A HA 0.671 4.991 4.320 0.000 0.000 0.334 198 A C 0.638 178.202 177.584 -0.034 0.000 1.147 198 A CA -0.449 51.554 52.037 -0.058 0.000 0.820 198 A CB 0.396 19.348 19.000 -0.081 0.000 1.218 198 A HN 0.597 nan 8.150 nan 0.000 0.482 199 G N -0.695 108.114 108.800 0.016 0.000 2.559 199 G HA2 0.333 4.293 3.960 0.000 0.000 0.235 199 G HA3 0.333 4.293 3.960 0.000 0.000 0.235 199 G C -0.318 174.645 174.900 0.105 0.000 1.266 199 G CA 0.112 45.269 45.100 0.096 0.000 0.847 199 G HN 0.790 nan 8.290 nan 0.000 0.583 200 Y N 0.615 120.992 120.300 0.128 0.000 2.320 200 Y HA 0.550 5.100 4.550 0.000 0.000 0.324 200 Y C 0.479 176.406 175.900 0.044 0.000 1.190 200 Y CA -0.118 58.073 58.100 0.151 0.000 1.215 200 Y CB 1.533 40.222 38.460 0.382 0.000 1.221 200 Y HN 0.632 nan 8.280 nan 0.000 0.486 201 G N 4.014 112.400 108.800 -0.689 0.000 2.643 201 G HA2 0.419 4.379 3.960 0.000 0.000 0.305 201 G HA3 0.419 4.379 3.960 0.000 0.000 0.305 201 G C -1.384 173.092 174.900 -0.707 0.000 1.387 201 G CA -0.681 44.107 45.100 -0.521 0.000 0.982 201 G HN 0.933 nan 8.290 nan 0.000 0.501 202 C N 2.191 121.203 119.300 -0.480 0.000 2.665 202 C HA 0.146 4.606 4.460 0.000 0.000 0.416 202 C C -1.580 173.299 174.990 -0.185 0.000 1.305 202 C CA -0.385 58.462 59.018 -0.285 0.000 1.903 202 C CB 0.282 27.844 27.740 -0.298 0.000 2.704 202 C HN 0.510 nan 8.230 nan 0.000 0.629 203 P HA 0.031 nan 4.420 nan 0.000 0.258 203 P C -1.417 175.863 177.300 -0.033 0.000 1.187 203 P CA -0.384 62.703 63.100 -0.022 0.000 0.767 203 P CB 0.130 31.844 31.700 0.023 0.000 0.770 204 P HA -0.217 nan 4.420 nan 0.000 0.216 204 P C 0.606 177.901 177.300 -0.008 0.000 1.154 204 P CA 1.801 64.883 63.100 -0.029 0.000 0.865 204 P CB 0.259 31.946 31.700 -0.022 0.000 0.789 205 E N -0.449 119.751 120.200 0.002 0.000 2.463 205 E HA 0.211 4.561 4.350 0.000 0.000 0.193 205 E C 1.204 177.815 176.600 0.018 0.000 1.041 205 E CA -0.431 55.976 56.400 0.011 0.000 0.879 205 E CB 0.114 29.820 29.700 0.010 0.000 0.997 205 E HN 0.219 nan 8.360 nan 0.000 0.478 206 G N 2.100 110.911 108.800 0.017 0.000 2.572 206 G HA2 0.068 4.028 3.960 0.000 0.000 0.261 206 G HA3 0.068 4.028 3.960 0.000 0.000 0.261 206 G C -1.476 173.452 174.900 0.047 0.000 1.197 206 G CA -1.005 44.110 45.100 0.024 0.000 0.870 206 G HN -0.105 nan 8.290 nan 0.000 0.548 207 P HA -0.110 nan 4.420 nan 0.000 0.218 207 P C 1.666 179.112 177.300 0.243 0.000 1.149 207 P CA 1.353 64.513 63.100 0.100 0.000 0.817 207 P CB 0.131 31.717 31.700 -0.191 0.000 0.785 208 T N 0.135 114.783 114.554 0.156 0.000 2.708 208 T HA -0.176 4.174 4.350 0.000 0.000 0.266 208 T C 2.043 176.810 174.700 0.111 0.000 1.037 208 T CA 1.722 63.928 62.100 0.178 0.000 1.146 208 T CB -0.687 68.267 68.868 0.143 0.000 0.865 208 T HN 0.121 nan 8.240 nan 0.000 0.435 209 Q N 0.809 120.637 119.800 0.045 0.000 2.124 209 Q HA -0.091 4.249 4.340 0.000 0.000 0.202 209 Q C 2.417 178.439 176.000 0.037 0.000 0.977 209 Q CA 1.405 57.208 55.803 -0.001 0.000 0.850 209 Q CB -0.318 28.401 28.738 -0.032 0.000 0.901 209 Q HN 0.400 nan 8.270 nan 0.000 0.429 210 Q N -0.032 119.817 119.800 0.081 0.000 2.061 210 Q HA -0.185 4.155 4.340 0.000 0.000 0.204 210 Q C 2.187 178.223 176.000 0.060 0.000 0.984 210 Q CA 1.441 57.297 55.803 0.089 0.000 0.846 210 Q CB -0.567 28.263 28.738 0.152 0.000 0.902 210 Q HN 0.453 nan 8.270 nan 0.000 0.421 211 L N 0.282 121.550 121.223 0.076 0.000 2.027 211 L HA -0.155 4.185 4.340 0.000 0.000 0.206 211 L C 2.363 179.228 176.870 -0.008 0.000 1.074 211 L CA 0.769 55.583 54.840 -0.044 0.000 0.745 211 L CB -0.239 41.761 42.059 -0.100 0.000 0.898 211 L HN 0.209 nan 8.230 nan 0.000 0.433 212 L N -0.127 121.113 121.223 0.029 0.000 2.127 212 L HA -0.269 4.071 4.340 0.000 0.000 0.211 212 L C 2.263 179.139 176.870 0.009 0.000 1.089 212 L CA 1.009 55.862 54.840 0.022 0.000 0.757 212 L CB -0.764 41.299 42.059 0.006 0.000 0.899 212 L HN 0.401 nan 8.230 nan 0.000 0.434 213 N N -0.407 118.299 118.700 0.009 0.000 2.166 213 N HA -0.167 4.573 4.740 0.000 0.000 0.186 213 N C 1.829 177.343 175.510 0.007 0.000 1.019 213 N CA 0.962 54.019 53.050 0.012 0.000 0.856 213 N CB -0.212 38.283 38.487 0.014 0.000 0.993 213 N HN 0.350 nan 8.380 nan 0.000 0.426 214 Q N 0.281 120.077 119.800 -0.006 0.000 2.364 214 Q HA 0.055 4.395 4.340 0.000 0.000 0.207 214 Q C 1.558 177.551 176.000 -0.012 0.000 0.970 214 Q CA 0.513 56.307 55.803 -0.015 0.000 0.888 214 Q CB 0.048 28.761 28.738 -0.042 0.000 0.951 214 Q HN 0.473 nan 8.270 nan 0.000 0.469 215 L N -1.227 119.993 121.223 -0.004 0.000 2.640 215 L HA 0.234 4.574 4.340 0.000 0.000 0.230 215 L C 0.959 177.839 176.870 0.017 0.000 1.123 215 L CA 0.281 55.124 54.840 0.005 0.000 0.900 215 L CB 0.080 42.146 42.059 0.012 0.000 1.146 215 L HN 0.218 nan 8.230 nan 0.000 0.484 216 G N 1.383 110.195 108.800 0.020 0.000 2.176 216 G HA2 -0.276 3.684 3.960 0.000 0.000 0.252 216 G HA3 -0.276 3.684 3.960 0.000 0.000 0.252 216 G C 0.180 175.108 174.900 0.047 0.000 1.024 216 G CA 0.058 45.178 45.100 0.033 0.000 0.755 216 G HN 0.397 nan 8.290 nan 0.000 0.507 217 R N 0.033 120.552 120.500 0.032 0.000 2.778 217 R HA 0.591 4.931 4.340 0.000 0.000 0.277 217 R C 0.702 177.001 176.300 -0.002 0.000 0.977 217 R CA -0.785 55.319 56.100 0.008 0.000 0.950 217 R CB 1.098 31.384 30.300 -0.023 0.000 1.165 217 R HN 0.601 nan 8.270 nan 0.000 0.474 218 H N -1.048 118.043 119.070 0.035 0.000 2.499 218 H HA 0.356 4.912 4.556 0.000 0.000 0.352 218 H C 0.024 175.285 175.328 -0.111 0.000 1.237 218 H CA -0.751 55.279 56.048 -0.030 0.000 1.343 218 H CB 1.340 31.096 29.762 -0.010 0.000 1.578 218 H HN 0.783 nan 8.280 nan 0.000 0.577 219 G N 1.408 110.119 108.800 -0.149 0.000 4.433 219 G HA2 0.086 4.046 3.960 0.000 0.000 0.304 219 G HA3 0.086 4.046 3.960 0.000 0.000 0.304 219 G C -0.513 174.034 174.900 -0.588 0.000 1.254 219 G CA -0.547 44.182 45.100 -0.619 0.000 0.999 219 G HN 0.545 nan 8.290 nan 0.000 0.576 220 N N 0.841 119.530 118.700 -0.018 0.000 2.417 220 N HA 0.513 5.254 4.740 0.000 0.000 0.300 220 N C -0.347 175.230 175.510 0.113 0.000 1.102 220 N CA -0.392 52.568 53.050 -0.149 0.000 0.886 220 N CB 1.961 39.991 38.487 -0.762 0.000 1.203 220 N HN 0.150 nan 8.380 nan 0.000 0.496 221 R N 0.980 121.555 120.500 0.125 0.000 2.740 221 R HA 0.505 4.845 4.340 0.000 0.000 0.282 221 R C -2.389 174.002 176.300 0.152 0.000 0.969 221 R CA -1.567 54.656 56.100 0.205 0.000 0.918 221 R CB 2.251 32.734 30.300 0.305 0.000 1.175 221 R HN 0.401 nan 8.270 nan 0.000 0.464 222 P HA 0.051 nan 4.420 nan 0.000 0.272 222 P C -0.665 176.775 177.300 0.234 0.000 1.240 222 P CA -0.296 62.915 63.100 0.185 0.000 0.791 222 P CB 0.576 32.333 31.700 0.096 0.000 0.978 223 A N 2.444 125.346 122.820 0.137 0.000 2.520 223 A HA 0.297 4.617 4.320 0.000 0.000 0.245 223 A C 0.605 178.225 177.584 0.060 0.000 1.072 223 A CA 0.391 52.465 52.037 0.062 0.000 0.761 223 A CB -0.760 18.233 19.000 -0.012 0.000 1.004 223 A HN 0.838 nan 8.150 nan 0.000 0.499 224 H N -0.176 118.839 119.070 -0.091 0.000 3.017 224 H HA 0.693 5.249 4.556 0.000 0.000 0.346 224 H C -1.844 173.360 175.328 -0.206 0.000 1.286 224 H CA -1.281 54.663 56.048 -0.173 0.000 1.120 224 H CB 1.027 30.654 29.762 -0.225 0.000 1.860 224 H HN 0.447 nan 8.280 nan 0.000 0.542 225 I N 2.236 122.659 120.570 -0.244 0.000 2.466 225 I HA 0.203 4.373 4.170 0.000 0.000 0.289 225 I C -0.163 175.739 176.117 -0.358 0.000 1.026 225 I CA -0.664 60.465 61.300 -0.284 0.000 1.078 225 I CB 1.935 39.797 38.000 -0.231 0.000 1.249 225 I HN 0.438 nan 8.210 nan 0.000 0.429 226 H N 5.285 124.029 119.070 -0.543 0.000 2.511 226 H HA 0.410 4.966 4.556 0.000 0.000 0.346 226 H C -1.375 173.437 175.328 -0.860 0.000 1.128 226 H CA 0.210 55.698 56.048 -0.934 0.000 1.342 226 H CB 1.516 29.901 29.762 -2.295 0.000 1.470 226 H HN 0.396 nan 8.280 nan 0.000 0.546 227 Y N 0.920 120.959 120.300 -0.435 0.000 2.492 227 Y HA 0.262 4.812 4.550 0.000 0.000 0.346 227 Y C -0.854 175.140 175.900 0.155 0.000 0.997 227 Y CA -0.730 57.328 58.100 -0.071 0.000 1.025 227 Y CB 1.530 40.011 38.460 0.035 0.000 1.263 227 Y HN 0.395 nan 8.280 nan 0.000 0.454 228 F N 2.210 122.421 119.950 0.436 0.000 2.518 228 F HA 0.703 5.230 4.527 0.000 0.000 0.323 228 F C -0.858 175.072 175.800 0.216 0.000 1.129 228 F CA -1.631 56.547 58.000 0.298 0.000 0.920 228 F CB 1.845 40.988 39.000 0.237 0.000 1.160 228 F HN 0.078 nan 8.300 nan 0.000 0.440 229 V N 2.983 123.093 119.914 0.326 0.000 2.531 229 V HA 0.677 4.797 4.120 0.000 0.000 0.301 229 V C -0.694 175.455 176.094 0.092 0.000 1.034 229 V CA -0.773 61.634 62.300 0.177 0.000 0.865 229 V CB 1.866 33.760 31.823 0.119 0.000 0.995 229 V HN 0.766 nan 8.190 nan 0.000 0.424 230 S N 2.964 118.698 115.700 0.056 0.000 2.548 230 S HA 1.003 5.473 4.470 0.000 0.000 0.286 230 S C -0.620 173.995 174.600 0.026 0.000 1.098 230 S CA -0.350 57.864 58.200 0.023 0.000 0.930 230 S CB 2.464 65.653 63.200 -0.020 0.000 1.070 230 S HN 1.739 nan 8.310 nan 0.000 0.480 231 A N 1.346 124.193 122.820 0.044 0.000 2.594 231 A HA 0.615 4.935 4.320 0.000 0.000 0.296 231 A C -1.358 176.306 177.584 0.132 0.000 1.061 231 A CA -0.897 51.175 52.037 0.058 0.000 0.689 231 A CB 0.730 19.724 19.000 -0.010 0.000 1.280 231 A HN 0.789 nan 8.150 nan 0.000 0.406 232 D N 0.656 121.124 120.400 0.112 0.000 2.478 232 D HA 0.345 4.985 4.640 0.000 0.000 0.234 232 D C 1.468 177.868 176.300 0.167 0.000 1.154 232 D CA 2.231 56.294 54.000 0.104 0.000 0.874 232 D CB 0.624 41.464 40.800 0.068 0.000 1.198 232 D HN 1.659 nan 8.370 nan 0.000 0.455 233 G N 1.332 110.156 108.800 0.040 0.000 2.189 233 G HA2 -0.265 3.695 3.960 0.000 0.000 0.267 233 G HA3 -0.265 3.695 3.960 0.000 0.000 0.267 233 G C 0.090 174.798 174.900 -0.321 0.000 0.975 233 G CA 0.790 45.824 45.100 -0.110 0.000 0.644 233 G HN 0.687 nan 8.290 nan 0.000 0.537 234 H N -0.862 118.211 119.070 0.006 0.000 2.797 234 H HA 0.712 5.268 4.556 0.000 0.000 0.372 234 H C 0.547 175.875 175.328 0.001 0.000 1.168 234 H CA -0.909 55.144 56.048 0.009 0.000 1.163 234 H CB 0.893 30.666 29.762 0.018 0.000 1.778 234 H HN 0.254 nan 8.280 nan 0.000 0.551 235 R N 0.990 121.560 120.500 0.116 0.000 2.582 235 R HA 0.174 4.514 4.340 0.000 0.000 0.271 235 R C -0.103 176.234 176.300 0.062 0.000 1.078 235 R CA -0.635 55.500 56.100 0.058 0.000 1.127 235 R CB 0.900 31.224 30.300 0.040 0.000 1.038 235 R HN 0.456 nan 8.270 nan 0.000 0.500 236 K N 2.828 123.236 120.400 0.013 0.000 2.383 236 K HA 0.097 4.417 4.320 0.000 0.000 0.286 236 K C -0.484 176.137 176.600 0.033 0.000 1.051 236 K CA -0.090 56.188 56.287 -0.014 0.000 0.974 236 K CB 0.454 32.882 32.500 -0.120 0.000 0.968 236 K HN 0.421 nan 8.250 nan 0.000 0.475 237 L N 4.208 125.483 121.223 0.086 0.000 2.292 237 L HA 0.269 4.609 4.340 0.000 0.000 0.284 237 L C -0.667 176.358 176.870 0.259 0.000 1.065 237 L CA -0.200 54.724 54.840 0.140 0.000 0.806 237 L CB 1.629 43.765 42.059 0.129 0.000 1.175 237 L HN 0.726 nan 8.230 nan 0.000 0.431 238 T N 2.769 117.487 114.554 0.272 0.000 2.809 238 T HA 0.505 4.855 4.350 0.000 0.000 0.284 238 T C -0.321 174.521 174.700 0.236 0.000 0.992 238 T CA -0.256 62.079 62.100 0.392 0.000 0.957 238 T CB 1.687 70.798 68.868 0.406 0.000 0.942 238 T HN 0.699 nan 8.240 nan 0.000 0.439 239 T N 2.649 117.328 114.554 0.208 0.000 2.665 239 T HA 0.604 4.954 4.350 0.000 0.000 0.303 239 T C -1.885 172.851 174.700 0.061 0.000 1.334 239 T CA -0.539 61.633 62.100 0.119 0.000 1.011 239 T CB 1.731 70.669 68.868 0.117 0.000 1.573 239 T HN 0.600 nan 8.240 nan 0.000 0.492 240 Q N 0.247 120.032 119.800 -0.024 0.000 2.590 240 Q HA 0.686 5.026 4.340 0.000 0.000 0.295 240 Q C -1.289 174.590 176.000 -0.202 0.000 0.973 240 Q CA -0.955 54.781 55.803 -0.112 0.000 0.768 240 Q CB 2.615 31.200 28.738 -0.254 0.000 1.479 240 Q HN 0.775 nan 8.270 nan 0.000 0.419 241 I N -1.514 118.921 120.570 -0.226 0.000 2.608 241 I HA 0.615 4.785 4.170 0.000 0.000 0.295 241 I C -1.191 174.806 176.117 -0.200 0.000 1.049 241 I CA -0.965 60.119 61.300 -0.359 0.000 1.063 241 I CB 2.083 39.734 38.000 -0.580 0.000 1.248 241 I HN 0.383 nan 8.210 nan 0.000 0.424 242 N N 4.076 122.665 118.700 -0.186 0.000 2.362 242 N HA 0.389 5.129 4.740 0.000 0.000 0.298 242 N C -0.654 174.790 175.510 -0.110 0.000 1.048 242 N CA -0.561 52.418 53.050 -0.119 0.000 0.858 242 N CB 2.963 41.360 38.487 -0.150 0.000 1.218 242 N HN 0.428 nan 8.380 nan 0.000 0.488 243 V N 1.608 121.477 119.914 -0.075 0.000 2.479 243 V HA 0.143 4.263 4.120 0.000 0.000 0.281 243 V C 0.987 177.050 176.094 -0.052 0.000 1.031 243 V CA -0.636 61.628 62.300 -0.060 0.000 1.038 243 V CB 0.262 32.057 31.823 -0.046 0.000 0.981 243 V HN 0.748 nan 8.190 nan 0.000 0.478 244 A N 4.420 127.215 122.820 -0.042 0.000 2.498 244 A HA 0.518 4.838 4.320 0.000 0.000 0.239 244 A C 1.555 179.131 177.584 -0.014 0.000 1.068 244 A CA 0.584 52.606 52.037 -0.025 0.000 0.766 244 A CB -0.215 18.783 19.000 -0.003 0.000 1.003 244 A HN 2.098 nan 8.150 nan 0.000 0.497 245 G N 0.787 109.587 108.800 0.001 0.000 2.217 245 G HA2 -0.218 3.742 3.960 0.000 0.000 0.246 245 G HA3 -0.218 3.742 3.960 0.000 0.000 0.246 245 G C 0.214 175.107 174.900 -0.011 0.000 0.990 245 G CA 0.361 45.462 45.100 0.001 0.000 0.627 245 G HN 1.049 nan 8.290 nan 0.000 0.522 246 D N 1.442 121.832 120.400 -0.017 0.000 2.455 246 D HA 0.218 4.858 4.640 0.000 0.000 0.241 246 D C -0.547 175.731 176.300 -0.037 0.000 1.138 246 D CA -0.787 53.210 54.000 -0.005 0.000 0.877 246 D CB 1.211 42.025 40.800 0.023 0.000 1.187 246 D HN 0.123 nan 8.370 nan 0.000 0.451 247 P HA -0.111 nan 4.420 nan 0.000 0.221 247 P C 0.036 177.041 177.300 -0.491 0.000 1.145 247 P CA 1.162 64.071 63.100 -0.319 0.000 0.795 247 P CB 0.039 31.465 31.700 -0.457 0.000 0.775 248 Y N -2.537 117.747 120.300 -0.026 0.000 2.555 248 Y HA 0.156 4.706 4.550 0.000 0.000 0.259 248 Y C 1.997 177.869 175.900 -0.047 0.000 1.179 248 Y CA 0.134 58.225 58.100 -0.015 0.000 1.230 248 Y CB -0.944 37.513 38.460 -0.005 0.000 1.146 248 Y HN -0.166 nan 8.280 nan 0.000 0.526 249 T N -0.543 113.992 114.554 -0.032 0.000 2.653 249 T HA -0.272 4.078 4.350 0.000 0.000 0.268 249 T C 0.659 175.092 174.700 -0.445 0.000 1.035 249 T CA 2.002 63.933 62.100 -0.282 0.000 1.154 249 T CB -0.389 68.215 68.868 -0.441 0.000 0.862 249 T HN 0.406 nan 8.240 nan 0.000 0.441 250 Y N 0.253 120.571 120.300 0.030 0.000 2.658 250 Y HA 0.406 4.956 4.550 0.000 0.000 0.276 250 Y C 0.484 176.428 175.900 0.073 0.000 1.167 250 Y CA -0.793 57.329 58.100 0.036 0.000 1.230 250 Y CB 0.479 38.950 38.460 0.017 0.000 1.144 250 Y HN 0.066 nan 8.280 nan 0.000 0.529 251 D N 0.189 120.706 120.400 0.195 0.000 3.100 251 D HA 0.037 4.677 4.640 0.000 0.000 0.350 251 D C -1.296 175.207 176.300 0.338 0.000 1.310 251 D CA -0.230 53.932 54.000 0.269 0.000 0.741 251 D CB -0.037 40.933 40.800 0.284 0.000 1.248 251 D HN 0.064 nan 8.370 nan 0.000 0.527 252 D N -0.032 120.440 120.400 0.120 0.000 2.308 252 D HA 0.035 4.675 4.640 0.000 0.000 0.251 252 D C 1.265 177.399 176.300 -0.277 0.000 1.127 252 D CA -0.547 53.462 54.000 0.015 0.000 0.876 252 D CB 0.415 41.148 40.800 -0.111 0.000 1.176 252 D HN 0.222 nan 8.370 nan 0.000 0.446 253 F N 3.121 122.881 119.950 -0.318 0.000 2.451 253 F HA 0.142 4.669 4.527 0.000 0.000 0.299 253 F C 1.351 176.752 175.800 -0.665 0.000 1.101 253 F CA 0.758 58.411 58.000 -0.579 0.000 1.436 253 F CB -0.233 38.540 39.000 -0.378 0.000 1.074 253 F HN 0.298 nan 8.300 nan 0.000 0.553 254 A N -1.136 120.890 122.820 -1.323 0.000 2.308 254 A HA 0.194 4.514 4.320 0.000 0.000 0.217 254 A C 0.141 177.447 177.584 -0.464 0.000 1.216 254 A CA -0.238 51.179 52.037 -1.032 0.000 0.864 254 A CB -1.285 17.190 19.000 -0.875 0.000 0.902 254 A HN 0.496 nan 8.150 nan 0.000 0.499 255 Y N -2.393 117.723 120.300 -0.307 0.000 3.225 255 Y HA -0.330 4.220 4.550 0.000 0.000 0.211 255 Y C 1.468 177.135 175.900 -0.389 0.000 1.223 255 Y CA 0.323 58.233 58.100 -0.316 0.000 1.284 255 Y CB -2.192 36.068 38.460 -0.333 0.000 1.367 255 Y HN 0.400 nan 8.280 nan 0.000 0.566 256 A N -1.184 121.518 122.820 -0.197 0.000 2.252 256 A HA 0.169 4.489 4.320 0.000 0.000 0.213 256 A C 1.259 178.758 177.584 -0.141 0.000 1.188 256 A CA 0.518 52.465 52.037 -0.149 0.000 0.863 256 A CB -0.095 18.801 19.000 -0.173 0.000 0.893 256 A HN 0.493 nan 8.150 nan 0.000 0.495 257 T N -0.496 113.962 114.554 -0.161 0.000 2.919 257 T HA 0.558 4.908 4.350 0.000 0.000 0.302 257 T C -0.073 174.576 174.700 -0.085 0.000 1.031 257 T CA -0.248 61.764 62.100 -0.148 0.000 1.127 257 T CB 0.931 69.672 68.868 -0.211 0.000 0.952 257 T HN 0.384 nan 8.240 nan 0.000 0.540 258 R N 1.357 121.822 120.500 -0.058 0.000 2.740 258 R HA 0.320 4.660 4.340 0.000 0.000 0.273 258 R C -0.655 175.662 176.300 0.029 0.000 0.998 258 R CA -0.933 55.174 56.100 0.011 0.000 0.900 258 R CB 2.117 32.440 30.300 0.038 0.000 1.223 258 R HN 0.733 nan 8.270 nan 0.000 0.466 259 E N 0.143 120.388 120.200 0.075 0.000 2.384 259 E HA 0.152 4.502 4.350 0.000 0.000 0.266 259 E C 0.690 177.335 176.600 0.075 0.000 1.012 259 E CA 1.129 57.582 56.400 0.089 0.000 0.901 259 E CB 0.647 30.404 29.700 0.095 0.000 0.967 259 E HN 0.871 nan 8.360 nan 0.000 0.435 260 G N 2.681 111.529 108.800 0.080 0.000 2.213 260 G HA2 -0.271 3.689 3.960 0.000 0.000 0.236 260 G HA3 -0.271 3.689 3.960 0.000 0.000 0.236 260 G C 0.644 175.627 174.900 0.138 0.000 0.991 260 G CA 0.023 45.189 45.100 0.110 0.000 0.629 260 G HN 0.499 nan 8.290 nan 0.000 0.517 261 L N 0.886 122.131 121.223 0.037 0.000 2.766 261 L HA 0.364 4.704 4.340 0.000 0.000 0.242 261 L C 0.532 177.299 176.870 -0.172 0.000 1.136 261 L CA -0.104 54.681 54.840 -0.092 0.000 0.933 261 L CB 1.041 43.040 42.059 -0.100 0.000 1.241 261 L HN 0.083 nan 8.230 nan 0.000 0.522 262 V N 1.428 121.293 119.914 -0.083 0.000 2.385 262 V HA 0.289 4.409 4.120 0.000 0.000 0.269 262 V C 0.115 176.179 176.094 -0.050 0.000 1.043 262 V CA -0.342 61.902 62.300 -0.093 0.000 0.906 262 V CB 1.802 33.586 31.823 -0.065 0.000 0.995 262 V HN -0.122 nan 8.190 nan 0.000 0.467 263 V N 4.001 123.869 119.914 -0.078 0.000 2.680 263 V HA 0.453 4.573 4.120 0.000 0.000 0.309 263 V C -0.328 175.757 176.094 -0.014 0.000 1.052 263 V CA -0.966 61.320 62.300 -0.024 0.000 0.908 263 V CB 2.232 34.028 31.823 -0.045 0.000 1.001 263 V HN 0.767 nan 8.190 nan 0.000 0.431 264 D N 2.836 123.243 120.400 0.011 0.000 2.302 264 D HA 0.462 5.102 4.640 0.000 0.000 0.248 264 D C 0.013 176.315 176.300 0.005 0.000 1.094 264 D CA 0.068 54.071 54.000 0.004 0.000 0.897 264 D CB 2.039 42.843 40.800 0.008 0.000 1.200 264 D HN 0.712 nan 8.370 nan 0.000 0.429 265 A N 2.693 125.510 122.820 -0.006 0.000 2.412 265 A HA 0.377 4.697 4.320 0.000 0.000 0.334 265 A C -0.005 177.561 177.584 -0.031 0.000 1.419 265 A CA -0.709 51.330 52.037 0.002 0.000 0.930 265 A CB 0.243 19.250 19.000 0.010 0.000 1.149 265 A HN 0.351 nan 8.150 nan 0.000 0.515 266 V N 3.508 123.390 119.914 -0.053 0.000 2.521 266 V HA 0.094 4.214 4.120 0.000 0.000 0.286 266 V C 0.307 176.205 176.094 -0.328 0.000 1.034 266 V CA -0.175 62.018 62.300 -0.178 0.000 1.045 266 V CB 0.672 32.381 31.823 -0.190 0.000 0.974 266 V HN 0.782 nan 8.190 nan 0.000 0.480 267 E N 4.159 124.154 120.200 -0.342 0.000 2.259 267 E HA 0.363 4.713 4.350 0.000 0.000 0.281 267 E C -0.572 175.681 176.600 -0.578 0.000 1.027 267 E CA -0.327 55.874 56.400 -0.332 0.000 0.838 267 E CB 0.964 30.572 29.700 -0.154 0.000 1.066 267 E HN 0.589 nan 8.360 nan 0.000 0.401 268 H N 1.148 119.978 119.070 -0.401 0.000 2.529 268 H HA 0.264 4.820 4.556 0.000 0.000 0.348 268 H C 0.573 175.749 175.328 -0.255 0.000 1.079 268 H CA -0.211 55.587 56.048 -0.417 0.000 1.198 268 H CB 1.658 30.925 29.762 -0.826 0.000 1.521 268 H HN 0.515 nan 8.280 nan 0.000 0.514 269 T N -1.605 112.950 114.554 0.003 0.000 3.080 269 T HA 0.025 4.375 4.350 0.000 0.000 0.280 269 T C 0.232 174.968 174.700 0.060 0.000 0.926 269 T CA -0.536 61.586 62.100 0.037 0.000 0.883 269 T CB -0.088 68.789 68.868 0.015 0.000 1.194 269 T HN 0.559 nan 8.240 nan 0.000 0.541 270 D N 1.824 122.265 120.400 0.070 0.000 2.302 270 D HA 0.329 4.969 4.640 0.000 0.000 0.248 270 D C -1.715 174.632 176.300 0.079 0.000 1.094 270 D CA -1.793 52.246 54.000 0.065 0.000 0.897 270 D CB 1.215 42.053 40.800 0.063 0.000 1.200 270 D HN -0.111 nan 8.370 nan 0.000 0.429 271 P HA -0.201 nan 4.420 nan 0.000 0.216 271 P C 1.073 178.407 177.300 0.057 0.000 1.150 271 P CA 1.049 64.185 63.100 0.060 0.000 0.843 271 P CB 0.149 31.874 31.700 0.042 0.000 0.787 272 E N -0.538 119.691 120.200 0.048 0.000 2.051 272 E HA -0.148 4.202 4.350 0.000 0.000 0.192 272 E C 2.095 178.720 176.600 0.043 0.000 0.991 272 E CA 1.579 58.001 56.400 0.036 0.000 0.799 272 E CB -0.959 28.758 29.700 0.028 0.000 0.748 272 E HN 0.172 nan 8.360 nan 0.000 0.449 273 A N 1.238 124.097 122.820 0.064 0.000 1.873 273 A HA -0.117 4.203 4.320 0.000 0.000 0.215 273 A C 2.364 180.066 177.584 0.197 0.000 1.186 273 A CA 1.027 53.110 52.037 0.077 0.000 0.616 273 A CB -0.663 18.339 19.000 0.004 0.000 0.823 273 A HN 0.164 nan 8.150 nan 0.000 0.442 274 I N -0.619 120.099 120.570 0.247 0.000 2.208 274 I HA -0.291 3.879 4.170 0.000 0.000 0.245 274 I C 2.612 178.768 176.117 0.065 0.000 1.097 274 I CA 1.940 63.390 61.300 0.251 0.000 1.363 274 I CB -0.273 37.849 38.000 0.203 0.000 1.051 274 I HN 0.364 nan 8.210 nan 0.000 0.413 275 K N 0.964 121.390 120.400 0.043 0.000 2.062 275 K HA -0.120 4.200 4.320 0.000 0.000 0.205 275 K C 2.239 178.818 176.600 -0.035 0.000 1.051 275 K CA 1.266 57.552 56.287 -0.001 0.000 0.941 275 K CB -0.093 32.412 32.500 0.007 0.000 0.719 275 K HN 0.272 nan 8.250 nan 0.000 0.440 276 A N 1.422 124.225 122.820 -0.029 0.000 1.978 276 A HA -0.136 4.184 4.320 0.000 0.000 0.220 276 A C 1.386 178.906 177.584 -0.107 0.000 1.170 276 A CA 1.546 53.549 52.037 -0.056 0.000 0.636 276 A CB -0.287 18.688 19.000 -0.040 0.000 0.810 276 A HN 0.349 nan 8.150 nan 0.000 0.448 277 N N 1.128 119.737 118.700 -0.152 0.000 2.251 277 N HA 0.032 4.772 4.740 0.000 0.000 0.217 277 N C -0.872 174.484 175.510 -0.256 0.000 1.124 277 N CA 0.649 53.543 53.050 -0.259 0.000 0.843 277 N CB 0.042 38.249 38.487 -0.465 0.000 1.024 277 N HN 0.622 nan 8.380 nan 0.000 0.501 278 D N -0.144 120.156 120.400 -0.167 0.000 2.829 278 D HA -0.172 4.468 4.640 0.000 0.000 0.219 278 D C -0.151 176.065 176.300 -0.139 0.000 1.239 278 D CA 0.379 54.303 54.000 -0.127 0.000 0.685 278 D CB -1.628 39.104 40.800 -0.113 0.000 0.950 278 D HN -0.053 nan 8.370 nan 0.000 0.398 279 V N 0.436 120.260 119.914 -0.151 0.000 3.093 279 V HA 0.218 4.338 4.120 0.000 0.000 0.320 279 V C 1.240 177.315 176.094 -0.031 0.000 1.093 279 V CA -0.580 61.642 62.300 -0.131 0.000 1.016 279 V CB 1.850 33.521 31.823 -0.254 0.000 1.096 279 V HN 0.121 nan 8.190 nan 0.000 0.452 280 E N 0.875 121.077 120.200 0.004 0.000 2.479 280 E HA 0.412 4.762 4.350 0.000 0.000 0.193 280 E C 0.487 177.126 176.600 0.065 0.000 1.049 280 E CA 0.696 57.115 56.400 0.031 0.000 0.870 280 E CB 0.547 30.265 29.700 0.029 0.000 0.944 280 E HN 0.847 nan 8.360 nan 0.000 0.492 281 G N 0.269 109.132 108.800 0.105 0.000 2.348 281 G HA2 0.217 4.177 3.960 0.000 0.000 0.296 281 G HA3 0.217 4.177 3.960 0.000 0.000 0.296 281 G C -2.868 172.176 174.900 0.240 0.000 1.258 281 G CA -0.995 44.191 45.100 0.143 0.000 0.868 281 G HN -0.170 nan 8.290 nan 0.000 0.488 282 P HA 0.426 nan 4.420 nan 0.000 0.267 282 P C -1.127 176.360 177.300 0.311 0.000 1.200 282 P CA 0.425 63.669 63.100 0.239 0.000 0.772 282 P CB 0.459 32.267 31.700 0.180 0.000 0.855 283 F N -0.785 119.222 119.950 0.096 0.000 2.711 283 F HA 0.775 5.302 4.527 0.000 0.000 0.313 283 F C -1.650 174.173 175.800 0.038 0.000 1.141 283 F CA -1.677 56.248 58.000 -0.125 0.000 0.941 283 F CB 0.738 39.692 39.000 -0.076 0.000 1.349 283 F HN 0.430 nan 8.300 nan 0.000 0.464 284 A N 0.863 123.685 122.820 0.003 0.000 2.312 284 A HA 0.666 4.986 4.320 0.000 0.000 0.328 284 A C -1.001 176.744 177.584 0.269 0.000 1.158 284 A CA -0.545 51.528 52.037 0.060 0.000 0.821 284 A CB 1.217 20.287 19.000 0.116 0.000 1.170 284 A HN 0.904 nan 8.150 nan 0.000 0.490 285 E N 1.749 122.080 120.200 0.218 0.000 2.210 285 E HA 0.652 5.002 4.350 0.000 0.000 0.266 285 E C -1.458 175.240 176.600 0.163 0.000 0.883 285 E CA -0.424 56.171 56.400 0.325 0.000 0.761 285 E CB 1.168 31.168 29.700 0.500 0.000 1.156 285 E HN 0.684 nan 8.360 nan 0.000 0.412 286 M N 3.363 123.030 119.600 0.112 0.000 2.327 286 M HA 0.395 4.875 4.480 0.000 0.000 0.298 286 M C -1.307 174.938 176.300 -0.092 0.000 1.065 286 M CA -1.048 54.276 55.300 0.040 0.000 0.916 286 M CB 2.331 34.964 32.600 0.055 0.000 1.630 286 M HN 0.223 nan 8.290 nan 0.000 0.442 287 V N 3.072 122.933 119.914 -0.088 0.000 2.495 287 V HA 0.609 4.729 4.120 0.000 0.000 0.298 287 V C -1.380 174.778 176.094 0.106 0.000 1.031 287 V CA -0.569 61.606 62.300 -0.207 0.000 0.871 287 V CB 1.883 33.605 31.823 -0.168 0.000 0.988 287 V HN 0.714 nan 8.190 nan 0.000 0.432 288 F N 3.571 123.501 119.950 -0.034 0.000 2.689 288 F HA 0.542 5.069 4.527 0.000 0.000 0.332 288 F C -0.752 175.121 175.800 0.121 0.000 1.209 288 F CA -0.768 57.264 58.000 0.052 0.000 1.028 288 F CB 1.466 40.508 39.000 0.071 0.000 1.291 288 F HN 0.512 nan 8.300 nan 0.000 0.500 289 D N 5.785 125.907 120.400 -0.463 0.000 2.193 289 D HA 0.595 5.235 4.640 0.000 0.000 0.249 289 D C -0.919 175.035 176.300 -0.577 0.000 1.034 289 D CA -0.124 53.728 54.000 -0.246 0.000 0.902 289 D CB 2.408 43.271 40.800 0.104 0.000 1.182 289 D HN 0.316 nan 8.370 nan 0.000 0.436 290 L N 0.949 122.034 121.223 -0.230 0.000 2.381 290 L HA 0.418 4.758 4.340 0.000 0.000 0.268 290 L C 0.041 176.923 176.870 0.020 0.000 0.997 290 L CA -0.643 54.069 54.840 -0.214 0.000 0.818 290 L CB 1.750 43.704 42.059 -0.175 0.000 1.310 290 L HN 0.145 nan 8.230 nan 0.000 0.416 291 K N 2.675 123.084 120.400 0.016 0.000 2.292 291 K HA 0.730 5.050 4.320 0.000 0.000 0.257 291 K C -1.231 175.398 176.600 0.048 0.000 0.940 291 K CA -0.516 55.818 56.287 0.078 0.000 0.811 291 K CB 1.154 33.674 32.500 0.032 0.000 1.120 291 K HN 0.534 nan 8.250 nan 0.000 0.428 292 L N 2.061 123.312 121.223 0.047 0.000 2.400 292 L HA 0.498 4.838 4.340 0.000 0.000 0.264 292 L C 0.456 177.436 176.870 0.182 0.000 1.061 292 L CA -0.906 53.979 54.840 0.076 0.000 0.799 292 L CB 1.665 43.703 42.059 -0.035 0.000 1.240 292 L HN 0.770 nan 8.230 nan 0.000 0.461 293 T N -1.975 112.701 114.554 0.204 0.000 2.912 293 T HA 0.522 4.872 4.350 0.000 0.000 0.288 293 T C -0.095 174.689 174.700 0.141 0.000 1.030 293 T CA -1.030 61.165 62.100 0.158 0.000 1.020 293 T CB 1.722 70.638 68.868 0.079 0.000 1.056 293 T HN 0.425 nan 8.240 nan 0.000 0.480 294 R N 0.738 121.241 120.500 0.005 0.000 2.637 294 R HA 0.424 4.764 4.340 0.000 0.000 0.269 294 R C 0.265 176.515 176.300 -0.084 0.000 1.089 294 R CA -0.697 55.306 56.100 -0.161 0.000 1.177 294 R CB 0.405 30.612 30.300 -0.154 0.000 1.091 294 R HN 0.562 nan 8.270 nan 0.000 0.540 295 L N 0.878 122.035 121.223 -0.109 0.000 2.473 295 L HA 0.086 4.426 4.340 0.000 0.000 0.268 295 L C -0.049 176.794 176.870 -0.045 0.000 1.215 295 L CA -0.183 54.622 54.840 -0.059 0.000 0.823 295 L CB 0.476 42.499 42.059 -0.060 0.000 1.099 295 L HN 0.265 nan 8.230 nan 0.000 0.483 296 V N 1.690 121.586 119.914 -0.030 0.000 2.311 296 V HA 0.127 4.247 4.120 0.000 0.000 0.275 296 V C -0.364 175.716 176.094 -0.023 0.000 1.022 296 V CA -0.406 61.880 62.300 -0.024 0.000 0.830 296 V CB 0.762 32.575 31.823 -0.017 0.000 1.012 296 V HN 0.830 nan 8.190 nan 0.000 0.452 297 D N 4.700 125.085 120.400 -0.025 0.000 2.697 297 D HA -0.192 4.448 4.640 0.000 0.000 0.238 297 D C 1.342 177.628 176.300 -0.023 0.000 1.152 297 D CA 1.413 55.400 54.000 -0.022 0.000 0.666 297 D CB -0.971 39.819 40.800 -0.017 0.000 1.037 297 D HN 1.291 nan 8.370 nan 0.000 0.423 298 G N -1.856 106.926 108.800 -0.029 0.000 2.189 298 G HA2 -0.239 3.721 3.960 0.000 0.000 0.267 298 G HA3 -0.239 3.721 3.960 0.000 0.000 0.267 298 G C 0.460 175.344 174.900 -0.026 0.000 0.975 298 G CA 1.157 46.240 45.100 -0.029 0.000 0.644 298 G HN 1.329 nan 8.290 nan 0.000 0.537 299 V N -3.431 116.468 119.914 -0.025 0.000 2.962 299 V HA 0.798 4.918 4.120 0.000 0.000 0.313 299 V C -0.529 175.552 176.094 -0.021 0.000 1.099 299 V CA -1.163 61.124 62.300 -0.022 0.000 0.971 299 V CB 2.306 34.117 31.823 -0.019 0.000 1.028 299 V HN 0.090 nan 8.190 nan 0.000 0.430 300 D N 2.305 122.693 120.400 -0.020 0.000 2.422 300 D HA 0.182 4.822 4.640 0.000 0.000 0.227 300 D C 1.140 177.430 176.300 -0.017 0.000 1.190 300 D CA 0.263 54.252 54.000 -0.017 0.000 0.905 300 D CB 0.522 41.309 40.800 -0.020 0.000 1.034 300 D HN 0.888 nan 8.370 nan 0.000 0.507 301 N N 2.072 120.764 118.700 -0.014 0.000 2.571 301 N HA -0.195 4.545 4.740 0.000 0.000 0.189 301 N C 0.683 176.185 175.510 -0.014 0.000 1.154 301 N CA 0.280 53.321 53.050 -0.015 0.000 0.907 301 N CB 0.156 38.635 38.487 -0.014 0.000 0.977 301 N HN 0.251 nan 8.380 nan 0.000 0.449 302 Q N -0.254 119.539 119.800 -0.011 0.000 2.127 302 Q HA 0.217 4.557 4.340 0.000 0.000 0.222 302 Q C -0.220 175.774 176.000 -0.010 0.000 0.794 302 Q CA -0.448 55.350 55.803 -0.008 0.000 1.010 302 Q CB 0.062 28.800 28.738 0.000 0.000 1.170 302 Q HN 0.183 nan 8.270 nan 0.000 0.479 303 V N -0.124 119.775 119.914 -0.024 0.000 2.872 303 V HA 0.307 4.427 4.120 0.000 0.000 0.307 303 V C 0.352 176.426 176.094 -0.033 0.000 1.072 303 V CA -0.853 61.420 62.300 -0.044 0.000 1.148 303 V CB 0.883 32.666 31.823 -0.066 0.000 0.954 303 V HN 0.098 nan 8.190 nan 0.000 0.490 304 V N 2.997 122.890 119.914 -0.035 0.000 2.417 304 V HA 0.379 4.499 4.120 0.000 0.000 0.291 304 V C -0.245 175.835 176.094 -0.024 0.000 1.024 304 V CA -0.366 61.926 62.300 -0.012 0.000 0.861 304 V CB 1.587 33.424 31.823 0.023 0.000 0.985 304 V HN 1.016 nan 8.190 nan 0.000 0.436 305 D N 5.859 126.249 120.400 -0.016 0.000 2.373 305 D HA 0.456 5.096 4.640 0.000 0.000 0.227 305 D C -0.184 176.118 176.300 0.004 0.000 1.091 305 D CA -0.385 53.606 54.000 -0.014 0.000 0.840 305 D CB 0.769 41.560 40.800 -0.015 0.000 1.060 305 D HN 0.730 nan 8.370 nan 0.000 0.502 306 R N 1.825 122.335 120.500 0.016 0.000 2.774 306 R HA 0.660 5.000 4.340 0.000 0.000 0.272 306 R C -2.915 173.408 176.300 0.037 0.000 1.000 306 R CA -1.872 54.244 56.100 0.026 0.000 0.906 306 R CB 0.373 30.695 30.300 0.036 0.000 1.227 306 R HN 0.022 nan 8.270 nan 0.000 0.468 307 P HA 0.101 nan 4.420 nan 0.000 0.262 307 P C -1.145 176.192 177.300 0.062 0.000 1.199 307 P CA -0.030 63.094 63.100 0.040 0.000 0.763 307 P CB 0.469 32.186 31.700 0.029 0.000 0.790 308 R N 2.315 122.862 120.500 0.078 0.000 2.621 308 R HA 0.435 4.775 4.340 0.000 0.000 0.284 308 R C -0.522 175.815 176.300 0.062 0.000 0.998 308 R CA -1.075 55.091 56.100 0.111 0.000 0.895 308 R CB 1.785 32.224 30.300 0.231 0.000 1.195 308 R HN 0.420 nan 8.270 nan 0.000 0.450 309 L N 2.108 123.356 121.223 0.042 0.000 2.485 309 L HA 0.297 4.637 4.340 0.000 0.000 0.275 309 L C -0.481 176.336 176.870 -0.090 0.000 1.207 309 L CA 0.272 55.097 54.840 -0.025 0.000 0.855 309 L CB 0.602 42.636 42.059 -0.042 0.000 1.114 309 L HN 0.822 nan 8.230 nan 0.000 0.485 310 A N 5.329 128.106 122.820 -0.073 0.000 2.356 310 A HA 0.733 5.053 4.320 0.000 0.000 0.310 310 A C -0.911 176.646 177.584 -0.046 0.000 1.075 310 A CA -0.479 51.527 52.037 -0.051 0.000 0.746 310 A CB 1.746 20.741 19.000 -0.008 0.000 1.221 310 A HN 0.513 nan 8.150 nan 0.000 0.443 311 V N 0.000 119.924 119.914 0.016 0.000 2.409 311 V HA 0.000 4.120 4.120 0.000 0.000 0.244 311 V CA 0.000 62.338 62.300 0.064 0.000 1.235 311 V CB 0.000 31.728 31.823 -0.158 0.000 1.184 311 V HN 0.000 nan 8.190 nan 0.000 0.556