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 1var_1_B DATA FIRST_RESID 1 DATA SEQUENCE KHSLPDLPYD YGALEPHINA QIMQLHHSKH HAAYVNNLNV TEEKYQEALA DATA SEQUENCE KGDVTAQTAL QPALKFNGGG HINHSIFWTN LSPNGGGEPK GELLEAIKRD DATA SEQUENCE FGSFDKFKEK LTAASVGVQG SGWGWLGFNK ERGHLQIAAC PNQDPLQGTT DATA SEQUENCE GLIPLLGIDV WEHAYYLQYK NVRPDYLKAI WNVINWENVT ERYMACKK VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 K HA 0.000 nan 4.320 nan 0.000 0.191 1 K C 0.000 176.458 176.600 -0.236 0.000 0.988 1 K CA 0.000 56.220 56.287 -0.112 0.000 0.838 1 K CB 0.000 32.432 32.500 -0.114 0.000 1.064 2 H N 0.825 119.891 119.070 -0.007 0.000 2.492 2 H HA 0.256 nan 4.556 nan 0.000 0.345 2 H C -1.249 174.034 175.328 -0.076 0.000 1.136 2 H CA -0.296 55.733 56.048 -0.032 0.000 1.202 2 H CB 2.325 32.016 29.762 -0.119 0.000 1.524 2 H HN -0.077 8.510 8.280 0.062 -0.270 0.506 3 S N 2.360 118.095 115.700 0.059 0.000 2.536 3 S HA 0.117 nan 4.470 nan 0.000 0.287 3 S C -1.595 173.030 174.600 0.042 0.000 1.101 3 S CA -0.891 57.321 58.200 0.020 0.000 0.950 3 S CB 2.417 65.639 63.200 0.035 0.000 1.056 3 S HN 0.264 8.669 8.310 0.158 0.000 0.481 4 L N 4.037 125.223 121.223 -0.062 0.000 2.534 4 L HA 0.026 nan 4.340 nan 0.000 0.271 4 L C -1.289 175.573 176.870 -0.014 0.000 1.178 4 L CA -2.044 52.697 54.840 -0.166 0.000 0.907 4 L CB 0.034 41.908 42.059 -0.309 0.000 1.164 4 L HN 0.171 8.352 8.230 -0.081 0.000 0.482 5 P HA 0.096 nan 4.420 nan 0.000 0.277 5 P C -1.511 175.901 177.300 0.187 0.000 1.276 5 P CA -0.841 62.371 63.100 0.186 0.000 0.788 5 P CB 1.052 32.937 31.700 0.307 0.000 1.114 6 D N -1.957 118.490 120.400 0.078 0.000 2.193 6 D HA 0.109 nan 4.640 nan 0.000 0.249 6 D C -0.722 175.417 176.300 -0.268 0.000 1.034 6 D CA -0.331 53.627 54.000 -0.070 0.000 0.902 6 D CB 1.646 42.380 40.800 -0.110 0.000 1.182 6 D HN -0.032 8.375 8.370 0.062 0.000 0.436 7 L N 3.530 124.353 121.223 -0.666 0.000 2.397 7 L HA 0.192 nan 4.340 nan 0.000 0.271 7 L C -0.542 175.874 176.870 -0.756 0.000 1.148 7 L CA -1.350 52.934 54.840 -0.927 0.000 0.825 7 L CB -0.037 41.281 42.059 -1.235 0.000 1.117 7 L HN 0.180 7.945 8.230 -0.775 0.000 0.456 8 P HA 0.146 nan 4.420 nan 0.000 0.249 8 P C -2.337 174.777 177.300 -0.310 0.000 1.583 8 P CA -0.062 62.777 63.100 -0.436 0.000 0.988 8 P CB 0.215 31.796 31.700 -0.197 0.000 1.530 9 Y N -5.191 115.012 120.300 -0.162 0.000 2.702 9 Y HA 0.165 nan 4.550 nan 0.000 0.336 9 Y C -2.582 173.179 175.900 -0.233 0.000 1.203 9 Y CA -2.266 55.748 58.100 -0.143 0.000 1.072 9 Y CB 0.536 38.943 38.460 -0.089 0.000 1.327 9 Y HN -0.549 7.073 8.280 -0.919 0.106 0.456 10 D N -0.641 119.779 120.400 0.033 0.000 2.344 10 D HA 0.078 nan 4.640 nan 0.000 0.244 10 D C 1.093 177.407 176.300 0.023 0.000 1.134 10 D CA -0.871 53.055 54.000 -0.122 0.000 0.930 10 D CB 1.668 42.426 40.800 -0.070 0.000 1.175 10 D HN -0.018 8.404 8.370 0.087 0.000 0.437 11 Y N 0.537 120.844 120.300 0.011 0.000 2.298 11 Y HA -0.231 nan 4.550 nan 0.000 0.287 11 Y C 1.165 177.088 175.900 0.038 0.000 1.164 11 Y CA 1.893 60.006 58.100 0.022 0.000 1.229 11 Y CB -0.105 38.345 38.460 -0.016 0.000 0.977 11 Y HN 0.288 8.310 8.280 -0.430 0.000 0.538 12 G N -5.386 103.516 108.800 0.170 0.000 3.126 12 G HA2 0.050 nan 3.960 nan 0.000 0.224 12 G HA3 0.050 nan 3.960 nan 0.000 0.224 12 G C -0.224 174.703 174.900 0.044 0.000 1.142 12 G CA -0.737 44.419 45.100 0.094 0.000 0.759 12 G HN -0.680 7.844 8.290 0.142 -0.149 0.550 13 A N 1.188 124.033 122.820 0.041 0.000 2.259 13 A HA -0.124 nan 4.320 nan 0.000 0.212 13 A C -0.098 177.435 177.584 -0.085 0.000 1.178 13 A CA 2.424 54.452 52.037 -0.015 0.000 0.734 13 A CB -0.679 18.330 19.000 0.014 0.000 0.774 13 A HN -0.137 7.880 8.150 0.089 0.187 0.481 14 L N -4.668 116.512 121.223 -0.071 0.000 3.014 14 L HA 0.208 nan 4.340 nan 0.000 0.263 14 L C -0.292 176.581 176.870 0.006 0.000 1.207 14 L CA -1.252 53.558 54.840 -0.049 0.000 1.017 14 L CB -0.233 41.772 42.059 -0.091 0.000 1.360 14 L HN -0.299 7.844 8.230 -0.022 0.074 0.560 15 E N 1.979 122.152 120.200 -0.045 0.000 2.374 15 E HA 0.052 nan 4.350 nan 0.000 0.260 15 E C -1.347 175.077 176.600 -0.293 0.000 1.101 15 E CA -0.691 55.644 56.400 -0.108 0.000 0.907 15 E CB -0.079 29.585 29.700 -0.061 0.000 1.014 15 E HN -0.841 7.433 8.360 -0.033 0.067 0.427 16 P HA 0.083 nan 4.420 nan 0.000 0.245 16 P C -0.689 176.522 177.300 -0.148 0.000 1.212 16 P CA 0.424 63.373 63.100 -0.251 0.000 0.774 16 P CB 0.444 32.024 31.700 -0.200 0.000 0.999 17 H N -1.378 117.754 119.070 0.102 0.000 2.267 17 H HA -0.216 nan 4.556 nan 0.000 0.297 17 H C 0.733 176.212 175.328 0.251 0.000 1.080 17 H CA 2.231 58.378 56.048 0.166 0.000 1.278 17 H CB 0.495 30.320 29.762 0.105 0.000 1.365 17 H HN -0.472 7.329 8.280 -0.622 0.105 0.489 18 I N -0.747 119.999 120.570 0.293 0.000 2.439 18 I HA -0.062 nan 4.170 nan 0.000 0.283 18 I C -2.381 173.842 176.117 0.176 0.000 1.023 18 I CA -1.657 59.825 61.300 0.304 0.000 1.100 18 I CB 1.242 39.447 38.000 0.342 0.000 1.238 18 I HN -0.435 7.796 8.210 0.219 0.111 0.445 19 N N 5.743 124.518 118.700 0.125 0.000 2.458 19 N HA -0.160 nan 4.740 nan 0.000 0.258 19 N C 0.908 176.465 175.510 0.078 0.000 1.219 19 N CA -0.563 52.524 53.050 0.063 0.000 0.902 19 N CB 0.792 39.284 38.487 0.008 0.000 1.076 19 N HN 0.329 9.218 8.380 0.135 -0.429 0.455 20 A N 2.933 125.791 122.820 0.063 0.000 2.084 20 A HA -0.401 nan 4.320 nan 0.000 0.221 20 A C 2.020 179.608 177.584 0.007 0.000 1.161 20 A CA 2.921 55.000 52.037 0.070 0.000 0.653 20 A CB -0.438 18.608 19.000 0.078 0.000 0.802 20 A HN 0.202 8.607 8.150 0.048 -0.226 0.457 21 Q N -0.633 119.167 119.800 -0.001 0.000 2.123 21 Q HA -0.249 nan 4.340 nan 0.000 0.199 21 Q C 2.416 178.404 176.000 -0.020 0.000 0.966 21 Q CA 2.782 58.565 55.803 -0.033 0.000 0.845 21 Q CB -0.057 28.668 28.738 -0.021 0.000 0.907 21 Q HN -0.531 7.854 8.270 0.013 -0.108 0.439 22 I N 1.072 121.668 120.570 0.042 0.000 2.163 22 I HA -0.504 nan 4.170 nan 0.000 0.240 22 I C 1.828 178.044 176.117 0.165 0.000 1.081 22 I CA 4.146 65.509 61.300 0.104 0.000 1.353 22 I CB 0.117 38.206 38.000 0.148 0.000 1.054 22 I HN 0.137 8.595 8.210 0.050 -0.219 0.407 23 M N -2.173 117.525 119.600 0.163 0.000 2.149 23 M HA -0.442 nan 4.480 nan 0.000 0.261 23 M C 2.617 178.866 176.300 -0.085 0.000 1.064 23 M CA 2.591 58.000 55.300 0.182 0.000 1.102 23 M CB -1.398 31.339 32.600 0.229 0.000 1.369 23 M HN -0.500 7.878 8.290 0.148 0.000 0.408 24 Q N -0.377 119.190 119.800 -0.389 0.000 2.137 24 Q HA -0.182 nan 4.340 nan 0.000 0.198 24 Q C 2.765 178.555 176.000 -0.351 0.000 0.960 24 Q CA 3.016 58.303 55.803 -0.860 0.000 0.847 24 Q CB 0.080 28.352 28.738 -0.777 0.000 0.915 24 Q HN -0.326 7.706 8.270 -0.237 0.097 0.448 25 L N -0.813 120.326 121.223 -0.139 0.000 2.072 25 L HA -0.402 nan 4.340 nan 0.000 0.205 25 L C 1.686 178.610 176.870 0.090 0.000 1.079 25 L CA 3.126 57.925 54.840 -0.068 0.000 0.752 25 L CB -0.264 41.778 42.059 -0.029 0.000 0.906 25 L HN -0.524 7.639 8.230 -0.112 0.000 0.436 26 H N -0.425 118.737 119.070 0.154 0.000 2.321 26 H HA -0.495 nan 4.556 nan 0.000 0.300 26 H C 1.897 177.447 175.328 0.371 0.000 1.087 26 H CA 3.840 60.083 56.048 0.324 0.000 1.319 26 H CB 0.623 30.678 29.762 0.489 0.000 1.379 26 H HN 0.241 8.695 8.280 0.291 0.000 0.501 27 H N -1.544 117.635 119.070 0.182 0.000 2.317 27 H HA -0.199 nan 4.556 nan 0.000 0.304 27 H C 2.081 177.420 175.328 0.018 0.000 1.067 27 H CA 3.641 59.693 56.048 0.007 0.000 1.352 27 H CB 0.410 29.953 29.762 -0.365 0.000 1.398 27 H HN -0.473 7.966 8.280 0.266 0.000 0.510 28 S N -1.708 113.997 115.700 0.009 0.000 2.414 28 S HA -0.158 nan 4.470 nan 0.000 0.227 28 S C 1.506 176.026 174.600 -0.135 0.000 1.022 28 S CA 2.912 61.071 58.200 -0.070 0.000 0.958 28 S CB 0.188 63.369 63.200 -0.030 0.000 0.797 28 S HN -0.292 8.042 8.310 0.039 0.000 0.493 29 K N 0.698 121.002 120.400 -0.159 0.000 2.214 29 K HA 0.152 nan 4.320 nan 0.000 0.210 29 K C 2.251 178.656 176.600 -0.325 0.000 1.036 29 K CA 1.547 57.675 56.287 -0.265 0.000 0.958 29 K CB 0.703 32.983 32.500 -0.367 0.000 0.973 29 K HN -0.618 7.459 8.250 -0.118 0.101 0.466 30 H N 0.615 119.546 119.070 -0.233 0.000 2.256 30 H HA -0.222 nan 4.556 nan 0.000 0.299 30 H C 2.646 177.639 175.328 -0.560 0.000 1.071 30 H CA 4.090 59.872 56.048 -0.442 0.000 1.280 30 H CB 0.343 29.831 29.762 -0.455 0.000 1.370 30 H HN -0.125 8.019 8.280 -0.226 0.000 0.490 31 H N -0.117 118.836 119.070 -0.195 0.000 2.387 31 H HA -0.296 nan 4.556 nan 0.000 0.299 31 H C 1.656 176.918 175.328 -0.110 0.000 1.090 31 H CA 2.587 58.599 56.048 -0.061 0.000 1.332 31 H CB -0.012 29.871 29.762 0.201 0.000 1.386 31 H HN 0.172 8.556 8.280 0.174 0.000 0.516 32 A N -1.574 121.196 122.820 -0.082 0.000 1.883 32 A HA -0.394 nan 4.320 nan 0.000 0.217 32 A C 1.798 179.316 177.584 -0.111 0.000 1.186 32 A CA 3.100 55.052 52.037 -0.142 0.000 0.624 32 A CB -0.991 17.906 19.000 -0.171 0.000 0.822 32 A HN -0.554 7.532 8.150 -0.109 -0.001 0.444 33 A N -1.858 120.842 122.820 -0.200 0.000 1.940 33 A HA -0.294 nan 4.320 nan 0.000 0.219 33 A C 2.061 179.600 177.584 -0.076 0.000 1.176 33 A CA 2.902 54.834 52.037 -0.176 0.000 0.631 33 A CB -0.756 18.095 19.000 -0.248 0.000 0.814 33 A HN -0.143 7.854 8.150 -0.255 0.000 0.446 34 Y N -2.446 117.885 120.300 0.053 0.000 2.089 34 Y HA -0.420 nan 4.550 nan 0.000 0.282 34 Y C 2.445 178.348 175.900 0.004 0.000 1.139 34 Y CA 2.182 60.300 58.100 0.030 0.000 1.123 34 Y CB -1.106 37.374 38.460 0.032 0.000 0.980 34 Y HN -0.655 7.371 8.280 -0.397 0.016 0.493 35 V N -1.040 118.969 119.914 0.157 0.000 2.250 35 V HA -0.638 nan 4.120 nan 0.000 0.250 35 V C 1.783 177.864 176.094 -0.022 0.000 1.060 35 V CA 4.852 67.109 62.300 -0.071 0.000 1.030 35 V CB -1.295 30.437 31.823 -0.152 0.000 0.643 35 V HN -0.341 8.004 8.190 0.258 0.000 0.445 36 N N -1.223 117.477 118.700 0.000 0.000 2.043 36 N HA -0.429 nan 4.740 nan 0.000 0.193 36 N C 2.192 177.727 175.510 0.043 0.000 1.037 36 N CA 3.403 56.460 53.050 0.012 0.000 0.851 36 N CB -0.128 38.357 38.487 -0.003 0.000 1.027 36 N HN -0.141 8.235 8.380 -0.007 0.000 0.422 37 N N 0.450 119.192 118.700 0.071 0.000 2.381 37 N HA -0.226 nan 4.740 nan 0.000 0.182 37 N C 2.110 177.679 175.510 0.098 0.000 1.025 37 N CA 2.814 55.924 53.050 0.101 0.000 0.888 37 N CB -0.039 38.541 38.487 0.154 0.000 0.965 37 N HN -0.259 8.167 8.380 0.076 0.000 0.438 38 L N 2.283 123.547 121.223 0.068 0.000 2.005 38 L HA -0.312 nan 4.340 nan 0.000 0.207 38 L C 1.091 177.993 176.870 0.054 0.000 1.072 38 L CA 3.598 58.448 54.840 0.017 0.000 0.744 38 L CB -0.374 41.612 42.059 -0.121 0.000 0.895 38 L HN 0.542 8.586 8.230 0.065 0.226 0.433 39 N N -0.961 117.785 118.700 0.077 0.000 2.149 39 N HA -0.351 nan 4.740 nan 0.000 0.188 39 N C 2.916 178.482 175.510 0.094 0.000 1.019 39 N CA 3.228 56.348 53.050 0.116 0.000 0.857 39 N CB -0.267 38.274 38.487 0.090 0.000 0.997 39 N HN 0.023 8.433 8.380 0.049 0.000 0.426 40 V N -0.655 119.307 119.914 0.080 0.000 2.548 40 V HA -0.248 nan 4.120 nan 0.000 0.249 40 V C 1.891 178.041 176.094 0.094 0.000 1.055 40 V CA 4.208 66.555 62.300 0.077 0.000 1.065 40 V CB -0.727 31.136 31.823 0.068 0.000 0.681 40 V HN -0.178 7.970 8.190 0.073 0.086 0.462 41 T N 2.603 117.222 114.554 0.109 0.000 2.812 41 T HA -0.255 nan 4.350 nan 0.000 0.264 41 T C 1.839 176.644 174.700 0.174 0.000 1.042 41 T CA 4.878 67.061 62.100 0.139 0.000 1.140 41 T CB -0.508 68.446 68.868 0.144 0.000 0.870 41 T HN -0.045 8.164 8.240 0.102 0.092 0.445 42 E N 1.198 121.486 120.200 0.147 0.000 2.085 42 E HA -0.441 nan 4.350 nan 0.000 0.194 42 E C 1.702 178.401 176.600 0.165 0.000 0.994 42 E CA 3.488 59.983 56.400 0.159 0.000 0.801 42 E CB -0.366 29.417 29.700 0.139 0.000 0.743 42 E HN -0.010 8.422 8.360 0.121 0.000 0.453 43 E N -0.196 120.078 120.200 0.124 0.000 2.038 43 E HA -0.351 nan 4.350 nan 0.000 0.195 43 E C 2.209 178.867 176.600 0.097 0.000 1.000 43 E CA 3.037 59.494 56.400 0.096 0.000 0.803 43 E CB -0.163 29.581 29.700 0.074 0.000 0.750 43 E HN -0.644 7.780 8.360 0.117 0.006 0.448 44 K N -2.181 118.278 120.400 0.098 0.000 2.209 44 K HA -0.326 nan 4.320 nan 0.000 0.204 44 K C 2.568 179.204 176.600 0.060 0.000 1.048 44 K CA 2.849 59.177 56.287 0.068 0.000 0.940 44 K CB -0.106 32.429 32.500 0.058 0.000 0.729 44 K HN -0.608 7.703 8.250 0.103 0.000 0.451 45 Y N 0.780 121.103 120.300 0.038 0.000 2.263 45 Y HA -0.398 nan 4.550 nan 0.000 0.292 45 Y C 1.985 177.904 175.900 0.031 0.000 1.130 45 Y CA 3.755 61.876 58.100 0.035 0.000 1.179 45 Y CB -0.007 38.477 38.460 0.041 0.000 0.998 45 Y HN 0.099 8.387 8.280 0.259 0.148 0.532 46 Q N -0.844 119.080 119.800 0.207 0.000 2.084 46 Q HA -0.396 nan 4.340 nan 0.000 0.202 46 Q C 2.452 178.489 176.000 0.062 0.000 0.978 46 Q CA 3.200 59.084 55.803 0.135 0.000 0.844 46 Q CB -0.643 28.158 28.738 0.106 0.000 0.898 46 Q HN 0.091 8.486 8.270 0.209 0.000 0.426 47 E N 0.104 120.324 120.200 0.033 0.000 2.047 47 E HA -0.354 nan 4.350 nan 0.000 0.191 47 E C 2.355 178.938 176.600 -0.028 0.000 0.987 47 E CA 2.755 59.158 56.400 0.004 0.000 0.799 47 E CB -0.261 29.439 29.700 0.000 0.000 0.752 47 E HN -0.654 7.733 8.360 0.044 0.000 0.449 48 A N -0.852 121.920 122.820 -0.080 0.000 1.933 48 A HA -0.214 nan 4.320 nan 0.000 0.218 48 A C 1.978 179.493 177.584 -0.115 0.000 1.175 48 A CA 2.856 54.808 52.037 -0.141 0.000 0.628 48 A CB -0.408 18.420 19.000 -0.287 0.000 0.814 48 A HN -0.396 7.705 8.150 -0.082 0.000 0.444 49 L N -1.339 119.840 121.223 -0.074 0.000 2.072 49 L HA -0.237 nan 4.340 nan 0.000 0.205 49 L C 2.372 179.254 176.870 0.020 0.000 1.079 49 L CA 2.788 57.635 54.840 0.012 0.000 0.752 49 L CB -0.327 41.809 42.059 0.128 0.000 0.906 49 L HN 0.198 8.196 8.230 -0.062 0.195 0.436 50 A N -1.143 121.689 122.820 0.020 0.000 2.125 50 A HA -0.185 nan 4.320 nan 0.000 0.219 50 A C 0.577 178.165 177.584 0.006 0.000 1.156 50 A CA 2.530 54.577 52.037 0.018 0.000 0.671 50 A CB -0.638 18.374 19.000 0.019 0.000 0.794 50 A HN -0.065 8.098 8.150 0.022 0.000 0.459 51 K N -4.315 116.082 120.400 -0.005 0.000 2.387 51 K HA 0.106 nan 4.320 nan 0.000 0.203 51 K C -0.137 176.457 176.600 -0.010 0.000 1.030 51 K CA -1.175 55.107 56.287 -0.008 0.000 1.099 51 K CB 0.293 32.784 32.500 -0.016 0.000 0.863 51 K HN -0.785 7.412 8.250 -0.014 0.045 0.529 52 G N 0.717 109.512 108.800 -0.008 0.000 2.356 52 G HA2 -0.374 nan 3.960 nan 0.000 0.296 52 G HA3 -0.374 nan 3.960 nan 0.000 0.296 52 G C -0.364 174.525 174.900 -0.019 0.000 1.022 52 G CA 0.652 45.748 45.100 -0.006 0.000 0.961 52 G HN -0.239 7.857 8.290 -0.003 0.193 0.510 53 D N -0.090 120.287 120.400 -0.039 0.000 2.494 53 D HA 0.191 nan 4.640 nan 0.000 0.217 53 D C 0.488 176.752 176.300 -0.061 0.000 1.153 53 D CA -1.750 52.222 54.000 -0.047 0.000 0.954 53 D CB -0.095 40.671 40.800 -0.058 0.000 1.034 53 D HN -0.195 8.142 8.370 -0.048 0.004 0.518 54 V N 5.086 124.979 119.914 -0.035 0.000 2.568 54 V HA -0.462 nan 4.120 nan 0.000 0.253 54 V C 1.442 177.516 176.094 -0.034 0.000 1.072 54 V CA 3.360 65.644 62.300 -0.026 0.000 1.084 54 V CB -0.790 31.030 31.823 -0.005 0.000 0.676 54 V HN -0.102 8.074 8.190 -0.024 0.000 0.469 55 T N 0.643 115.176 114.554 -0.035 0.000 2.701 55 T HA -0.255 nan 4.350 nan 0.000 0.263 55 T C 1.227 175.897 174.700 -0.050 0.000 1.040 55 T CA 5.025 67.106 62.100 -0.031 0.000 1.147 55 T CB -0.531 68.323 68.868 -0.024 0.000 0.865 55 T HN -0.291 8.009 8.240 -0.033 -0.080 0.426 56 A N 0.587 123.360 122.820 -0.079 0.000 2.014 56 A HA -0.167 nan 4.320 nan 0.000 0.218 56 A C 2.035 179.498 177.584 -0.202 0.000 1.163 56 A CA 2.825 54.794 52.037 -0.112 0.000 0.652 56 A CB -0.701 18.230 19.000 -0.115 0.000 0.808 56 A HN -0.549 7.814 8.150 -0.076 -0.259 0.449 57 Q N -2.300 117.349 119.800 -0.253 0.000 2.226 57 Q HA -0.380 nan 4.340 nan 0.000 0.204 57 Q C 2.876 178.839 176.000 -0.061 0.000 0.975 57 Q CA 3.265 58.831 55.803 -0.395 0.000 0.866 57 Q CB -0.108 28.495 28.738 -0.224 0.000 0.915 57 Q HN 0.016 8.175 8.270 -0.185 0.000 0.440 58 T N 1.912 116.455 114.554 -0.017 0.000 2.851 58 T HA -0.114 nan 4.350 nan 0.000 0.262 58 T C 1.944 176.669 174.700 0.043 0.000 1.043 58 T CA 3.996 66.119 62.100 0.038 0.000 1.140 58 T CB -0.437 68.443 68.868 0.020 0.000 0.872 58 T HN -0.433 7.655 8.240 -0.048 0.122 0.446 59 A N 2.457 125.284 122.820 0.013 0.000 1.930 59 A HA -0.105 nan 4.320 nan 0.000 0.217 59 A C 1.507 179.120 177.584 0.048 0.000 1.175 59 A CA 2.896 54.945 52.037 0.020 0.000 0.627 59 A CB -0.594 18.406 19.000 -0.000 0.000 0.815 59 A HN -0.230 7.911 8.150 -0.015 0.000 0.443 60 L N -4.718 116.542 121.223 0.061 0.000 2.554 60 L HA -0.132 nan 4.340 nan 0.000 0.226 60 L C 1.644 178.645 176.870 0.218 0.000 1.137 60 L CA 0.572 55.494 54.840 0.136 0.000 0.863 60 L CB -0.557 41.593 42.059 0.150 0.000 0.985 60 L HN -0.445 7.791 8.230 0.011 0.000 0.451 61 Q N -0.388 119.536 119.800 0.207 0.000 2.084 61 Q HA -0.246 nan 4.340 nan 0.000 0.202 61 Q C -0.970 175.107 176.000 0.128 0.000 0.978 61 Q CA 5.411 61.323 55.803 0.181 0.000 0.844 61 Q CB -2.347 26.478 28.738 0.145 0.000 0.898 61 Q HN -0.567 7.742 8.270 0.165 0.060 0.426 62 P HA -0.207 nan 4.420 nan 0.000 0.215 62 P C 0.644 178.038 177.300 0.157 0.000 1.157 62 P CA 3.081 66.240 63.100 0.099 0.000 0.868 62 P CB -0.797 30.932 31.700 0.048 0.000 0.788 63 A N -3.086 119.826 122.820 0.154 0.000 1.908 63 A HA -0.241 nan 4.320 nan 0.000 0.218 63 A C 2.105 179.817 177.584 0.214 0.000 1.181 63 A CA 2.921 55.081 52.037 0.206 0.000 0.627 63 A CB -0.797 18.302 19.000 0.165 0.000 0.818 63 A HN -0.100 8.125 8.150 0.125 0.000 0.445 64 L N -1.474 119.844 121.223 0.159 0.000 2.027 64 L HA -0.365 nan 4.340 nan 0.000 0.206 64 L C 1.810 178.717 176.870 0.063 0.000 1.074 64 L CA 3.521 58.417 54.840 0.093 0.000 0.745 64 L CB -0.008 42.077 42.059 0.043 0.000 0.898 64 L HN -0.243 8.002 8.230 0.163 0.082 0.433 65 K N -0.619 119.832 120.400 0.086 0.000 2.057 65 K HA -0.362 nan 4.320 nan 0.000 0.206 65 K C 2.434 179.096 176.600 0.102 0.000 1.050 65 K CA 3.363 59.688 56.287 0.064 0.000 0.935 65 K CB -0.188 32.358 32.500 0.077 0.000 0.715 65 K HN -0.084 8.230 8.250 0.105 0.000 0.439 66 F N 0.357 120.319 119.950 0.020 0.000 2.051 66 F HA -0.376 nan 4.527 nan 0.000 0.296 66 F C 1.745 177.520 175.800 -0.041 0.000 1.122 66 F CA 3.413 61.433 58.000 0.032 0.000 1.201 66 F CB 0.045 39.108 39.000 0.106 0.000 0.978 66 F HN 0.365 8.754 8.300 0.324 0.106 0.472 67 N N -1.187 117.523 118.700 0.016 0.000 2.216 67 N HA -0.236 nan 4.740 nan 0.000 0.183 67 N C 2.522 177.965 175.510 -0.111 0.000 1.017 67 N CA 3.842 56.855 53.050 -0.062 0.000 0.861 67 N CB -0.063 38.515 38.487 0.152 0.000 0.986 67 N HN 0.269 8.789 8.380 0.233 0.000 0.428 68 G N -0.361 108.387 108.800 -0.086 0.000 2.421 68 G HA2 -0.224 nan 3.960 nan 0.000 0.216 68 G HA3 -0.224 nan 3.960 nan 0.000 0.216 68 G C 0.866 175.677 174.900 -0.147 0.000 1.171 68 G CA 1.939 46.970 45.100 -0.114 0.000 0.775 68 G HN 0.360 8.525 8.290 -0.034 0.105 0.543 69 G N 1.589 110.272 108.800 -0.194 0.000 2.421 69 G HA2 -0.294 nan 3.960 nan 0.000 0.216 69 G HA3 -0.294 nan 3.960 nan 0.000 0.216 69 G C 0.950 175.614 174.900 -0.393 0.000 1.171 69 G CA 1.459 46.401 45.100 -0.264 0.000 0.775 69 G HN 0.003 8.093 8.290 -0.150 0.110 0.543 70 G N 1.542 109.988 108.800 -0.591 0.000 2.469 70 G HA2 -0.438 nan 3.960 nan 0.000 0.219 70 G HA3 -0.438 nan 3.960 nan 0.000 0.219 70 G C 0.642 175.331 174.900 -0.350 0.000 1.150 70 G CA 1.936 46.467 45.100 -0.948 0.000 0.763 70 G HN 0.219 8.042 8.290 -0.589 0.113 0.561 71 H N 3.770 122.689 119.070 -0.252 0.000 2.293 71 H HA -0.273 nan 4.556 nan 0.000 0.300 71 H C 2.110 177.358 175.328 -0.134 0.000 1.082 71 H CA 3.050 59.055 56.048 -0.071 0.000 1.308 71 H CB 0.516 30.307 29.762 0.050 0.000 1.375 71 H HN -0.280 7.938 8.280 -0.102 0.001 0.495 72 I N -0.551 119.847 120.570 -0.286 0.000 2.163 72 I HA -0.675 nan 4.170 nan 0.000 0.243 72 I C 2.003 177.923 176.117 -0.329 0.000 1.085 72 I CA 4.377 65.479 61.300 -0.330 0.000 1.347 72 I CB -0.167 37.674 38.000 -0.266 0.000 1.044 72 I HN 0.256 8.353 8.210 -0.189 0.000 0.408 73 N N -0.657 117.775 118.700 -0.446 0.000 2.069 73 N HA -0.325 nan 4.740 nan 0.000 0.191 73 N C 2.640 177.802 175.510 -0.580 0.000 1.031 73 N CA 3.308 55.945 53.050 -0.688 0.000 0.852 73 N CB -0.768 36.944 38.487 -1.290 0.000 1.018 73 N HN 0.332 8.444 8.380 -0.446 0.000 0.423 74 H N 1.008 119.838 119.070 -0.400 0.000 2.357 74 H HA -0.176 nan 4.556 nan 0.000 0.301 74 H C 2.625 177.543 175.328 -0.683 0.000 1.082 74 H CA 3.720 59.450 56.048 -0.529 0.000 1.342 74 H CB 0.115 29.460 29.762 -0.695 0.000 1.389 74 H HN -0.628 7.404 8.280 -0.413 0.000 0.511 75 S N 0.552 116.140 115.700 -0.187 0.000 2.359 75 S HA -0.390 nan 4.470 nan 0.000 0.223 75 S C 2.306 176.928 174.600 0.036 0.000 1.039 75 S CA 4.573 62.819 58.200 0.076 0.000 1.042 75 S CB -0.201 63.020 63.200 0.034 0.000 0.915 75 S HN -0.275 7.904 8.310 -0.218 0.000 0.439 76 I N 0.772 121.340 120.570 -0.003 0.000 2.226 76 I HA -0.501 nan 4.170 nan 0.000 0.245 76 I C 1.510 177.718 176.117 0.152 0.000 1.100 76 I CA 3.467 64.824 61.300 0.095 0.000 1.374 76 I CB -0.116 37.976 38.000 0.154 0.000 1.057 76 I HN -0.512 7.654 8.210 -0.073 0.000 0.413 77 F N 0.816 120.695 119.950 -0.119 0.000 2.065 77 F HA -0.409 nan 4.527 nan 0.000 0.298 77 F C 2.071 177.916 175.800 0.076 0.000 1.112 77 F CA 3.175 61.126 58.000 -0.081 0.000 1.212 77 F CB -0.312 38.603 39.000 -0.141 0.000 0.975 77 F HN -0.251 8.022 8.300 0.066 0.066 0.476 78 W N -3.642 117.756 121.300 0.164 0.000 2.374 78 W HA -0.372 nan 4.660 nan 0.000 0.288 78 W C 2.154 178.728 176.519 0.091 0.000 1.218 78 W CA 2.105 59.491 57.345 0.069 0.000 1.245 78 W CB -0.919 28.602 29.460 0.102 0.000 1.126 78 W HN 0.296 8.262 8.180 -0.357 0.000 0.545 79 T N -5.342 109.379 114.554 0.278 0.000 3.035 79 T HA -0.250 nan 4.350 nan 0.000 0.268 79 T C 0.590 175.367 174.700 0.128 0.000 1.109 79 T CA 2.045 64.261 62.100 0.193 0.000 1.119 79 T CB -1.130 67.830 68.868 0.152 0.000 0.900 79 T HN -0.518 7.766 8.240 0.250 0.106 0.503 80 N N -0.483 118.269 118.700 0.087 0.000 2.398 80 N HA 0.050 nan 4.740 nan 0.000 0.188 80 N C -1.183 174.272 175.510 -0.090 0.000 1.122 80 N CA 0.844 53.893 53.050 -0.001 0.000 0.866 80 N CB 0.650 39.159 38.487 0.036 0.000 0.970 80 N HN -0.499 7.773 8.380 0.106 0.172 0.462 81 L N -1.916 119.281 121.223 -0.044 0.000 2.346 81 L HA 0.610 nan 4.340 nan 0.000 0.274 81 L C -1.692 175.142 176.870 -0.061 0.000 1.007 81 L CA -1.055 53.716 54.840 -0.116 0.000 0.818 81 L CB 2.263 44.208 42.059 -0.190 0.000 1.284 81 L HN -0.735 7.469 8.230 0.065 0.065 0.424 82 S N 1.115 116.728 115.700 -0.144 0.000 2.533 82 S HA 0.387 nan 4.470 nan 0.000 0.271 82 S C -2.170 172.351 174.600 -0.131 0.000 1.143 82 S CA -2.818 55.318 58.200 -0.107 0.000 0.891 82 S CB 2.581 65.790 63.200 0.015 0.000 1.105 82 S HN 0.685 8.791 8.310 -0.155 0.111 0.468 83 P HA -0.045 nan 4.420 nan 0.000 0.218 83 P C -0.588 176.716 177.300 0.007 0.000 1.149 83 P CA 1.201 64.262 63.100 -0.065 0.000 0.817 83 P CB 0.305 31.976 31.700 -0.049 0.000 0.785 84 N N 0.081 118.793 118.700 0.021 0.000 3.194 84 N HA 0.142 nan 4.740 nan 0.000 0.271 84 N C -0.954 174.592 175.510 0.060 0.000 1.308 84 N CA -1.280 51.798 53.050 0.047 0.000 1.042 84 N CB -0.523 37.993 38.487 0.048 0.000 1.310 84 N HN -0.501 7.864 8.380 0.016 0.024 0.502 85 G N -1.121 107.716 108.800 0.062 0.000 3.166 85 G HA2 0.459 nan 3.960 nan 0.000 0.267 85 G HA3 0.459 nan 3.960 nan 0.000 0.267 85 G C -1.400 173.583 174.900 0.138 0.000 1.256 85 G CA -1.296 43.856 45.100 0.086 0.000 0.859 85 G HN -0.806 7.518 8.290 0.058 0.000 0.590 86 G N -0.777 108.147 108.800 0.206 0.000 2.756 86 G HA2 -0.300 nan 3.960 nan 0.000 0.678 86 G HA3 -0.300 nan 3.960 nan 0.000 0.678 86 G C -0.775 174.332 174.900 0.346 0.000 1.349 86 G CA -0.281 44.980 45.100 0.269 0.000 0.847 86 G HN 0.034 8.425 8.290 0.169 0.000 0.548 87 G N -0.011 108.939 108.800 0.250 0.000 2.527 87 G HA2 -0.350 nan 3.960 nan 0.000 0.227 87 G HA3 -0.350 nan 3.960 nan 0.000 0.227 87 G C -1.865 172.963 174.900 -0.120 0.000 1.291 87 G CA -0.060 45.081 45.100 0.068 0.000 0.904 87 G HN 0.078 8.515 8.290 0.245 0.000 0.577 88 E N -0.089 119.806 120.200 -0.509 0.000 2.359 88 E HA 0.421 nan 4.350 nan 0.000 0.266 88 E C -1.870 174.083 176.600 -1.079 0.000 0.920 88 E CA -2.811 52.836 56.400 -1.255 0.000 0.788 88 E CB 1.419 30.319 29.700 -1.332 0.000 1.279 88 E HN 0.013 8.158 8.360 -0.359 0.000 0.438 89 P HA 0.011 nan 4.420 nan 0.000 0.307 89 P C -2.321 174.721 177.300 -0.430 0.000 1.306 89 P CA -0.431 62.254 63.100 -0.691 0.000 0.742 89 P CB 0.885 32.201 31.700 -0.640 0.000 1.349 90 K N -3.590 116.669 120.400 -0.236 0.000 2.614 90 K HA 0.095 nan 4.320 nan 0.000 0.293 90 K C -0.289 176.257 176.600 -0.090 0.000 1.045 90 K CA -1.019 55.169 56.287 -0.164 0.000 0.880 90 K CB 2.124 34.550 32.500 -0.123 0.000 1.552 90 K HN -0.069 8.080 8.250 -0.168 0.000 0.404 91 G N 0.033 108.798 108.800 -0.058 0.000 2.539 91 G HA2 -0.374 nan 3.960 nan 0.000 0.256 91 G HA3 -0.374 nan 3.960 nan 0.000 0.256 91 G C -0.230 174.667 174.900 -0.005 0.000 1.233 91 G CA 0.457 45.548 45.100 -0.015 0.000 0.936 91 G HN 0.208 8.458 8.290 -0.066 0.000 0.571 92 E N 1.273 121.504 120.200 0.053 0.000 2.077 92 E HA -0.211 nan 4.350 nan 0.000 0.193 92 E C 1.651 178.237 176.600 -0.024 0.000 0.989 92 E CA 1.948 58.411 56.400 0.105 0.000 0.800 92 E CB -0.394 29.458 29.700 0.254 0.000 0.746 92 E HN 0.280 8.683 8.360 0.073 0.000 0.452 93 L N -0.724 120.421 121.223 -0.130 0.000 2.021 93 L HA -0.322 nan 4.340 nan 0.000 0.215 93 L C 1.816 178.500 176.870 -0.310 0.000 1.074 93 L CA 3.454 58.030 54.840 -0.440 0.000 0.760 93 L CB -0.328 41.599 42.059 -0.221 0.000 0.889 93 L HN -0.017 8.221 8.230 0.013 0.000 0.433 94 L N -2.936 118.163 121.223 -0.207 0.000 2.109 94 L HA -0.308 nan 4.340 nan 0.000 0.207 94 L C 1.530 178.341 176.870 -0.100 0.000 1.086 94 L CA 3.062 57.792 54.840 -0.183 0.000 0.760 94 L CB -0.666 41.265 42.059 -0.214 0.000 0.910 94 L HN -0.708 7.419 8.230 -0.168 0.003 0.437 95 E N -0.310 119.851 120.200 -0.065 0.000 2.049 95 E HA -0.509 nan 4.350 nan 0.000 0.198 95 E C 2.135 178.737 176.600 0.005 0.000 1.007 95 E CA 3.373 59.765 56.400 -0.012 0.000 0.809 95 E CB -0.178 29.536 29.700 0.023 0.000 0.749 95 E HN -0.337 7.910 8.360 -0.067 0.073 0.450 96 A N -0.985 121.829 122.820 -0.011 0.000 1.908 96 A HA -0.259 nan 4.320 nan 0.000 0.218 96 A C 2.367 179.976 177.584 0.042 0.000 1.181 96 A CA 3.123 55.177 52.037 0.027 0.000 0.627 96 A CB -0.810 18.170 19.000 -0.035 0.000 0.818 96 A HN 0.369 8.559 8.150 -0.048 -0.068 0.445 97 I N -1.668 118.897 120.570 -0.009 0.000 2.163 97 I HA -0.699 nan 4.170 nan 0.000 0.243 97 I C 2.001 178.235 176.117 0.194 0.000 1.085 97 I CA 4.029 65.393 61.300 0.107 0.000 1.347 97 I CB -0.365 37.570 38.000 -0.109 0.000 1.044 97 I HN -0.107 7.956 8.210 -0.103 0.086 0.408 98 K N -1.053 119.401 120.400 0.090 0.000 1.991 98 K HA -0.406 nan 4.320 nan 0.000 0.212 98 K C 2.735 179.365 176.600 0.050 0.000 1.049 98 K CA 3.668 60.002 56.287 0.079 0.000 0.932 98 K CB -0.405 32.118 32.500 0.039 0.000 0.717 98 K HN -0.255 8.018 8.250 0.039 0.000 0.441 99 R N -1.305 119.213 120.500 0.031 0.000 2.133 99 R HA -0.339 nan 4.340 nan 0.000 0.245 99 R C 2.288 178.548 176.300 -0.067 0.000 1.137 99 R CA 2.990 59.093 56.100 0.005 0.000 0.947 99 R CB -0.202 30.124 30.300 0.043 0.000 0.865 99 R HN -0.132 8.161 8.270 0.039 0.000 0.437 100 D N -4.427 115.901 120.400 -0.119 0.000 2.346 100 D HA -0.022 nan 4.640 nan 0.000 0.206 100 D C 1.096 176.986 176.300 -0.683 0.000 1.001 100 D CA 2.157 55.921 54.000 -0.394 0.000 0.871 100 D CB 0.762 41.305 40.800 -0.429 0.000 0.943 100 D HN -0.359 7.979 8.370 -0.030 0.014 0.518 101 F N -2.723 117.240 119.950 0.023 0.000 2.789 101 F HA 0.208 nan 4.527 nan 0.000 0.320 101 F C 1.057 176.872 175.800 0.025 0.000 1.079 101 F CA 0.314 58.342 58.000 0.046 0.000 1.205 101 F CB 1.939 41.008 39.000 0.115 0.000 1.046 101 F HN 0.142 8.261 8.300 0.017 0.192 0.586 102 G N -0.230 108.639 108.800 0.115 0.000 3.079 102 G HA2 -0.389 nan 3.960 nan 0.000 0.214 102 G HA3 -0.389 nan 3.960 nan 0.000 0.214 102 G C -1.961 172.995 174.900 0.094 0.000 1.335 102 G CA 0.610 45.755 45.100 0.074 0.000 0.822 102 G HN 0.520 8.763 8.290 0.086 0.098 0.545 103 S N -1.088 114.694 115.700 0.137 0.000 2.579 103 S HA 0.329 nan 4.470 nan 0.000 0.272 103 S C -0.122 174.575 174.600 0.162 0.000 1.141 103 S CA -1.766 56.507 58.200 0.122 0.000 0.843 103 S CB 2.804 66.050 63.200 0.077 0.000 1.122 103 S HN -0.818 7.514 8.310 0.182 0.088 0.468 104 F N 3.296 123.239 119.950 -0.010 0.000 2.161 104 F HA -0.417 nan 4.527 nan 0.000 0.300 104 F C 0.559 176.369 175.800 0.016 0.000 1.089 104 F CA 3.750 61.733 58.000 -0.027 0.000 1.282 104 F CB 0.107 39.022 39.000 -0.143 0.000 1.010 104 F HN 0.556 8.995 8.300 0.231 0.000 0.485 105 D N -1.843 118.555 120.400 -0.002 0.000 2.117 105 D HA -0.244 nan 4.640 nan 0.000 0.198 105 D C 2.455 178.640 176.300 -0.191 0.000 0.982 105 D CA 4.266 58.174 54.000 -0.154 0.000 0.828 105 D CB -0.636 40.130 40.800 -0.056 0.000 0.967 105 D HN 0.256 8.689 8.370 0.124 0.011 0.464 106 K N 0.431 120.795 120.400 -0.060 0.000 2.057 106 K HA -0.309 nan 4.320 nan 0.000 0.207 106 K C 2.159 178.715 176.600 -0.074 0.000 1.049 106 K CA 3.231 59.505 56.287 -0.020 0.000 0.931 106 K CB 0.018 32.569 32.500 0.084 0.000 0.714 106 K HN -0.564 7.687 8.250 0.002 0.000 0.440 107 F N 0.503 120.295 119.950 -0.264 0.000 2.046 107 F HA -0.466 nan 4.527 nan 0.000 0.297 107 F C 1.099 176.555 175.800 -0.572 0.000 1.123 107 F CA 3.151 60.767 58.000 -0.640 0.000 1.199 107 F CB -0.107 38.404 39.000 -0.816 0.000 0.972 107 F HN 0.155 8.513 8.300 0.095 0.000 0.474 108 K N -0.971 118.798 120.400 -1.051 0.000 2.127 108 K HA -0.519 nan 4.320 nan 0.000 0.208 108 K C 2.340 178.495 176.600 -0.742 0.000 1.047 108 K CA 3.511 59.024 56.287 -1.291 0.000 0.927 108 K CB -0.370 31.410 32.500 -1.198 0.000 0.716 108 K HN 0.350 8.043 8.250 -0.638 0.174 0.450 109 E N -1.779 118.138 120.200 -0.471 0.000 2.112 109 E HA -0.223 nan 4.350 nan 0.000 0.190 109 E C 2.287 178.770 176.600 -0.196 0.000 0.979 109 E CA 2.929 59.174 56.400 -0.257 0.000 0.814 109 E CB -0.061 29.540 29.700 -0.165 0.000 0.762 109 E HN -0.066 7.805 8.360 -0.431 0.230 0.460 110 K N 0.249 120.517 120.400 -0.220 0.000 2.057 110 K HA -0.259 nan 4.320 nan 0.000 0.206 110 K C 2.501 179.014 176.600 -0.144 0.000 1.050 110 K CA 3.138 59.355 56.287 -0.117 0.000 0.935 110 K CB -0.090 32.412 32.500 0.005 0.000 0.715 110 K HN -0.155 7.834 8.250 -0.285 0.090 0.439 111 L N -1.114 119.925 121.223 -0.306 0.000 2.131 111 L HA -0.308 nan 4.340 nan 0.000 0.210 111 L C 1.355 178.161 176.870 -0.106 0.000 1.092 111 L CA 3.214 57.926 54.840 -0.213 0.000 0.759 111 L CB -0.491 41.343 42.059 -0.375 0.000 0.903 111 L HN 0.037 7.937 8.230 -0.551 0.000 0.435 112 T N 0.701 115.215 114.554 -0.067 0.000 2.857 112 T HA -0.276 nan 4.350 nan 0.000 0.266 112 T C 1.749 176.411 174.700 -0.062 0.000 1.048 112 T CA 4.961 67.044 62.100 -0.027 0.000 1.139 112 T CB -0.740 68.152 68.868 0.041 0.000 0.874 112 T HN -0.578 7.572 8.240 -0.119 0.018 0.455 113 A N 1.315 124.098 122.820 -0.060 0.000 1.877 113 A HA -0.267 nan 4.320 nan 0.000 0.216 113 A C 1.547 179.112 177.584 -0.033 0.000 1.186 113 A CA 3.081 55.092 52.037 -0.044 0.000 0.620 113 A CB -0.843 18.136 19.000 -0.035 0.000 0.822 113 A HN -0.169 7.857 8.150 -0.076 0.078 0.443 114 A N -3.181 119.624 122.820 -0.025 0.000 1.972 114 A HA -0.238 nan 4.320 nan 0.000 0.219 114 A C 1.839 179.412 177.584 -0.018 0.000 1.169 114 A CA 2.865 54.901 52.037 -0.001 0.000 0.635 114 A CB -0.531 18.486 19.000 0.030 0.000 0.810 114 A HN 0.459 8.481 8.150 -0.034 0.107 0.446 115 S N -2.201 113.465 115.700 -0.057 0.000 2.406 115 S HA -0.072 nan 4.470 nan 0.000 0.224 115 S C 2.314 176.863 174.600 -0.085 0.000 1.030 115 S CA 3.249 61.397 58.200 -0.088 0.000 0.958 115 S CB 0.208 63.313 63.200 -0.157 0.000 0.811 115 S HN -0.640 7.506 8.310 -0.068 0.123 0.489 116 V N 2.074 121.938 119.914 -0.084 0.000 2.667 116 V HA -0.175 nan 4.120 nan 0.000 0.252 116 V C 2.090 178.154 176.094 -0.052 0.000 1.065 116 V CA 3.220 65.472 62.300 -0.080 0.000 1.083 116 V CB -0.662 31.113 31.823 -0.080 0.000 0.692 116 V HN 0.503 8.537 8.190 -0.079 0.108 0.468 117 G N -1.374 107.404 108.800 -0.037 0.000 2.744 117 G HA2 -0.142 nan 3.960 nan 0.000 0.211 117 G HA3 -0.142 nan 3.960 nan 0.000 0.211 117 G C -0.172 174.715 174.900 -0.021 0.000 1.143 117 G CA 0.618 45.704 45.100 -0.024 0.000 0.788 117 G HN -0.252 7.995 8.290 -0.037 0.021 0.534 118 V N 1.171 121.070 119.914 -0.025 0.000 2.557 118 V HA -0.207 nan 4.120 nan 0.000 0.301 118 V C -0.400 175.668 176.094 -0.044 0.000 1.026 118 V CA 0.767 63.051 62.300 -0.027 0.000 1.137 118 V CB -0.013 31.791 31.823 -0.032 0.000 0.917 118 V HN -0.850 7.273 8.190 -0.032 0.047 0.484 119 Q N 7.742 127.515 119.800 -0.045 0.000 2.349 119 Q HA 0.169 nan 4.340 nan 0.000 0.254 119 Q C 0.577 176.520 176.000 -0.095 0.000 0.980 119 Q CA 0.199 55.968 55.803 -0.056 0.000 0.924 119 Q CB 0.522 29.235 28.738 -0.041 0.000 1.209 119 Q HN 0.343 8.593 8.270 -0.034 0.000 0.445 120 G N 5.427 114.156 108.800 -0.118 0.000 2.512 120 G HA2 -0.275 nan 3.960 nan 0.000 0.240 120 G HA3 -0.275 nan 3.960 nan 0.000 0.240 120 G C -1.044 173.673 174.900 -0.305 0.000 1.246 120 G CA -0.662 44.321 45.100 -0.195 0.000 0.919 120 G HN 0.197 8.433 8.290 -0.090 0.000 0.577 121 S N 4.211 119.588 115.700 -0.538 0.000 2.548 121 S HA 0.194 nan 4.470 nan 0.000 0.277 121 S C -0.476 173.733 174.600 -0.652 0.000 1.315 121 S CA 0.979 58.571 58.200 -1.015 0.000 1.050 121 S CB 0.499 62.409 63.200 -2.150 0.000 0.918 121 S HN 0.155 8.166 8.310 -0.499 0.000 0.497 122 G N 2.379 110.940 108.800 -0.399 0.000 2.364 122 G HA2 0.432 nan 3.960 nan 0.000 0.286 122 G HA3 0.432 nan 3.960 nan 0.000 0.286 122 G C -3.355 171.656 174.900 0.184 0.000 1.241 122 G CA 0.765 45.913 45.100 0.080 0.000 0.887 122 G HN 0.230 8.263 8.290 -0.427 0.000 0.484 123 W N -2.849 118.453 121.300 0.003 0.000 3.213 123 W HA 0.429 nan 4.660 nan 0.000 0.318 123 W C -1.207 175.210 176.519 -0.170 0.000 1.248 123 W CA -0.549 56.700 57.345 -0.160 0.000 1.187 123 W CB 4.489 33.805 29.460 -0.240 0.000 1.403 123 W HN 0.608 9.002 8.180 0.357 0.000 0.556 124 G N -0.884 107.865 108.800 -0.084 0.000 2.388 124 G HA2 0.722 nan 3.960 nan 0.000 0.330 124 G HA3 0.722 nan 3.960 nan 0.000 0.330 124 G C -2.888 171.895 174.900 -0.194 0.000 1.142 124 G CA -1.289 43.775 45.100 -0.060 0.000 0.908 124 G HN 0.378 8.555 8.290 -0.188 0.000 0.473 125 W N 1.213 122.572 121.300 0.099 0.000 2.950 125 W HA 0.684 nan 4.660 nan 0.000 0.340 125 W C -1.665 174.947 176.519 0.155 0.000 1.139 125 W CA -1.489 55.922 57.345 0.110 0.000 1.188 125 W CB 4.681 34.184 29.460 0.073 0.000 1.426 125 W HN 0.632 8.913 8.180 0.304 0.082 0.531 126 L N 3.102 124.639 121.223 0.523 0.000 2.298 126 L HA 0.738 nan 4.340 nan 0.000 0.284 126 L C -2.031 175.116 176.870 0.461 0.000 1.013 126 L CA -1.664 53.464 54.840 0.480 0.000 0.824 126 L CB 2.007 44.381 42.059 0.525 0.000 1.221 126 L HN 0.595 9.167 8.230 0.570 0.000 0.418 127 G N 4.435 113.470 108.800 0.391 0.000 2.816 127 G HA2 0.712 nan 3.960 nan 0.000 0.288 127 G HA3 0.712 nan 3.960 nan 0.000 0.288 127 G C -3.196 171.929 174.900 0.375 0.000 1.334 127 G CA -1.696 43.590 45.100 0.309 0.000 0.978 127 G HN 0.937 9.344 8.290 0.393 0.119 0.493 128 F N -1.173 118.867 119.950 0.151 0.000 2.477 128 F HA 0.496 nan 4.527 nan 0.000 0.335 128 F C -2.352 173.504 175.800 0.093 0.000 1.130 128 F CA -2.298 55.799 58.000 0.161 0.000 0.948 128 F CB 3.465 42.565 39.000 0.167 0.000 1.154 128 F HN 0.547 8.934 8.300 0.324 0.108 0.439 129 N N 7.978 126.445 118.700 -0.389 0.000 2.469 129 N HA 0.198 nan 4.740 nan 0.000 0.239 129 N C 0.142 175.323 175.510 -0.548 0.000 1.053 129 N CA -0.832 52.036 53.050 -0.303 0.000 0.937 129 N CB 0.552 38.933 38.487 -0.176 0.000 1.163 129 N HN 0.773 8.762 8.380 -0.477 0.105 0.509 130 K N 6.386 126.642 120.400 -0.240 0.000 2.026 130 K HA -0.319 nan 4.320 nan 0.000 0.208 130 K C 1.246 177.769 176.600 -0.129 0.000 1.048 130 K CA 3.169 59.399 56.287 -0.095 0.000 0.929 130 K CB -0.250 32.311 32.500 0.101 0.000 0.713 130 K HN 0.325 8.526 8.250 -0.081 0.000 0.439 131 E N -1.451 118.687 120.200 -0.103 0.000 2.130 131 E HA -0.245 nan 4.350 nan 0.000 0.196 131 E C 1.525 178.046 176.600 -0.132 0.000 0.998 131 E CA 2.418 58.766 56.400 -0.087 0.000 0.806 131 E CB -0.076 29.587 29.700 -0.063 0.000 0.738 131 E HN -0.018 8.290 8.360 -0.085 0.000 0.459 132 R N -4.081 116.300 120.500 -0.199 0.000 2.173 132 R HA 0.040 nan 4.340 nan 0.000 0.208 132 R C 1.059 177.027 176.300 -0.554 0.000 1.035 132 R CA -0.593 55.345 56.100 -0.270 0.000 1.004 132 R CB 0.524 30.740 30.300 -0.140 0.000 0.917 132 R HN -0.328 8.079 8.270 -0.205 -0.260 0.462 133 G N -0.298 108.168 108.800 -0.557 0.000 2.159 133 G HA2 -0.423 nan 3.960 nan 0.000 0.256 133 G HA3 -0.423 nan 3.960 nan 0.000 0.256 133 G C -1.156 173.363 174.900 -0.635 0.000 0.977 133 G CA 0.657 45.444 45.100 -0.521 0.000 0.652 133 G HN 0.263 8.136 8.290 -0.508 0.112 0.531 134 H N -1.297 117.505 119.070 -0.445 0.000 2.595 134 H HA 0.500 nan 4.556 nan 0.000 0.346 134 H C -1.212 173.962 175.328 -0.257 0.000 1.181 134 H CA -2.601 53.295 56.048 -0.252 0.000 1.242 134 H CB 2.503 32.165 29.762 -0.167 0.000 1.652 134 H HN -0.620 7.196 8.280 -0.682 0.055 0.548 135 L N -0.604 120.742 121.223 0.204 0.000 2.357 135 L HA 0.428 nan 4.340 nan 0.000 0.273 135 L C -0.954 176.078 176.870 0.271 0.000 1.080 135 L CA -0.603 54.444 54.840 0.346 0.000 0.803 135 L CB 1.153 43.497 42.059 0.474 0.000 1.174 135 L HN -0.102 8.425 8.230 0.215 -0.168 0.443 136 Q N 1.908 121.917 119.800 0.348 0.000 2.284 136 Q HA 0.216 nan 4.340 nan 0.000 0.269 136 Q C -1.824 174.402 176.000 0.377 0.000 1.026 136 Q CA -1.067 54.919 55.803 0.305 0.000 0.831 136 Q CB 4.079 32.909 28.738 0.153 0.000 1.322 136 Q HN 0.725 9.132 8.270 0.391 0.098 0.419 137 I N 3.864 124.675 120.570 0.403 0.000 2.474 137 I HA 0.461 nan 4.170 nan 0.000 0.287 137 I C -0.616 175.647 176.117 0.242 0.000 1.048 137 I CA -0.946 60.551 61.300 0.327 0.000 1.383 137 I CB -0.479 37.687 38.000 0.276 0.000 1.412 137 I HN 0.320 8.787 8.210 0.428 0.000 0.531 138 A N 6.999 129.973 122.820 0.257 0.000 2.517 138 A HA 0.246 nan 4.320 nan 0.000 0.297 138 A C -2.709 175.043 177.584 0.279 0.000 1.050 138 A CA -0.563 51.605 52.037 0.218 0.000 0.694 138 A CB 3.054 22.157 19.000 0.172 0.000 1.277 138 A HN 0.144 8.482 8.150 0.313 0.000 0.400 139 A N 2.311 125.256 122.820 0.209 0.000 2.325 139 A HA 0.894 nan 4.320 nan 0.000 0.333 139 A C -0.594 177.129 177.584 0.231 0.000 1.155 139 A CA -1.121 51.051 52.037 0.226 0.000 0.814 139 A CB 1.790 20.869 19.000 0.132 0.000 1.206 139 A HN 0.186 8.428 8.150 0.154 0.000 0.482 140 C N 1.538 121.017 119.300 0.299 0.000 2.634 140 C HA 0.587 nan 4.460 nan 0.000 0.313 140 C C -2.263 172.865 174.990 0.229 0.000 1.198 140 C CA -3.085 56.076 59.018 0.238 0.000 1.605 140 C CB 1.540 29.436 27.740 0.260 0.000 2.196 140 C HN 0.645 8.986 8.230 0.367 0.109 0.486 141 P HA 0.398 nan 4.420 nan 0.000 0.288 141 P C -0.448 176.975 177.300 0.205 0.000 1.267 141 P CA -0.562 62.611 63.100 0.122 0.000 0.815 141 P CB 0.643 32.382 31.700 0.064 0.000 0.989 142 N N 2.068 120.872 118.700 0.173 0.000 1.156 142 N HA -0.542 nan 4.740 nan 0.000 0.125 142 N C 0.789 176.746 175.510 0.745 0.000 0.726 142 N CA 2.289 55.591 53.050 0.419 0.000 0.887 142 N CB -1.248 37.500 38.487 0.435 0.000 1.163 142 N HN 0.478 8.775 8.380 -0.004 0.081 0.564 143 Q N -0.506 119.642 119.800 0.581 0.000 2.189 143 Q HA 0.104 nan 4.340 nan 0.000 0.221 143 Q C -0.541 175.483 176.000 0.040 0.000 0.848 143 Q CA -0.865 55.054 55.803 0.193 0.000 1.007 143 Q CB -0.337 28.221 28.738 -0.300 0.000 1.116 143 Q HN 0.233 8.913 8.270 0.684 0.000 0.481 144 D N 3.007 123.480 120.400 0.122 0.000 2.434 144 D HA -0.032 nan 4.640 nan 0.000 0.252 144 D C -1.483 174.765 176.300 -0.086 0.000 1.185 144 D CA -0.339 53.675 54.000 0.024 0.000 0.886 144 D CB 0.188 41.018 40.800 0.050 0.000 1.148 144 D HN -0.380 8.059 8.370 0.218 0.062 0.483 145 P HA 0.128 nan 4.420 nan 0.000 0.279 145 P C -0.094 176.992 177.300 -0.357 0.000 1.239 145 P CA -0.857 62.056 63.100 -0.312 0.000 0.789 145 P CB 1.880 33.407 31.700 -0.289 0.000 0.933 146 L N 3.138 123.980 121.223 -0.634 0.000 1.941 146 L HA -0.531 nan 4.340 nan 0.000 0.224 146 L C 1.576 178.218 176.870 -0.379 0.000 1.081 146 L CA 4.147 58.593 54.840 -0.657 0.000 0.784 146 L CB -0.402 40.941 42.059 -1.192 0.000 0.894 146 L HN 0.573 8.280 8.230 -0.871 0.000 0.436 147 Q N -0.499 119.083 119.800 -0.364 0.000 2.077 147 Q HA -0.396 nan 4.340 nan 0.000 0.206 147 Q C 2.454 178.359 176.000 -0.158 0.000 0.989 147 Q CA 3.292 58.964 55.803 -0.218 0.000 0.853 147 Q CB -0.888 27.735 28.738 -0.191 0.000 0.907 147 Q HN 0.251 8.240 8.270 -0.469 0.000 0.418 148 G N -3.237 105.465 108.800 -0.164 0.000 2.432 148 G HA2 -0.342 nan 3.960 nan 0.000 0.219 148 G HA3 -0.342 nan 3.960 nan 0.000 0.219 148 G C 0.473 175.317 174.900 -0.094 0.000 1.135 148 G CA 1.355 46.386 45.100 -0.116 0.000 0.767 148 G HN 0.147 8.314 8.290 -0.205 0.000 0.550 149 T N -2.547 111.943 114.554 -0.107 0.000 3.040 149 T HA 0.009 nan 4.350 nan 0.000 0.252 149 T C 1.674 176.336 174.700 -0.063 0.000 1.064 149 T CA 0.856 62.913 62.100 -0.071 0.000 1.110 149 T CB 0.528 69.359 68.868 -0.061 0.000 0.921 149 T HN -0.278 7.875 8.240 -0.145 0.000 0.480 150 T N -3.651 110.851 114.554 -0.087 0.000 2.959 150 T HA 0.377 nan 4.350 nan 0.000 0.254 150 T C 1.599 176.262 174.700 -0.063 0.000 1.003 150 T CA -0.280 61.780 62.100 -0.067 0.000 0.950 150 T CB 1.392 70.215 68.868 -0.074 0.000 1.090 150 T HN 0.283 8.450 8.240 -0.122 0.000 0.503 151 G N 2.317 111.069 108.800 -0.079 0.000 2.225 151 G HA2 -0.409 nan 3.960 nan 0.000 0.254 151 G HA3 -0.409 nan 3.960 nan 0.000 0.254 151 G C -0.767 174.098 174.900 -0.058 0.000 0.988 151 G CA 0.369 45.432 45.100 -0.061 0.000 0.625 151 G HN 0.053 8.167 8.290 -0.099 0.117 0.527 152 L N 0.945 122.124 121.223 -0.073 0.000 2.367 152 L HA -0.080 nan 4.340 nan 0.000 0.275 152 L C 0.037 176.870 176.870 -0.062 0.000 1.129 152 L CA 0.088 54.901 54.840 -0.044 0.000 0.839 152 L CB 0.290 42.325 42.059 -0.039 0.000 1.133 152 L HN -0.127 7.960 8.230 -0.090 0.089 0.453 153 I N 3.981 124.572 120.570 0.035 0.000 2.517 153 I HA 0.050 nan 4.170 nan 0.000 0.285 153 I C -1.465 174.670 176.117 0.030 0.000 1.106 153 I CA -3.902 57.417 61.300 0.032 0.000 1.402 153 I CB -1.154 36.924 38.000 0.129 0.000 1.399 153 I HN 0.201 8.471 8.210 0.101 0.000 0.535 154 P HA 0.206 nan 4.420 nan 0.000 0.271 154 P C -1.565 175.817 177.300 0.135 0.000 1.226 154 P CA 0.264 63.298 63.100 -0.111 0.000 0.765 154 P CB 0.171 31.633 31.700 -0.396 0.000 0.835 155 L N 3.067 124.468 121.223 0.295 0.000 2.586 155 L HA 0.406 nan 4.340 nan 0.000 0.204 155 L C -1.149 175.911 176.870 0.316 0.000 1.053 155 L CA 0.626 55.644 54.840 0.296 0.000 0.856 155 L CB 2.168 44.420 42.059 0.323 0.000 1.192 155 L HN 0.112 8.571 8.230 0.383 0.000 0.484 156 L N -5.019 116.440 121.223 0.394 0.000 2.455 156 L HA 0.432 nan 4.340 nan 0.000 0.264 156 L C -2.414 174.571 176.870 0.192 0.000 0.968 156 L CA -0.670 54.324 54.840 0.257 0.000 0.827 156 L CB 4.419 46.591 42.059 0.189 0.000 1.317 156 L HN -0.593 7.929 8.230 0.486 0.000 0.407 157 G N 3.678 112.405 108.800 -0.122 0.000 2.591 157 G HA2 0.763 nan 3.960 nan 0.000 0.306 157 G HA3 0.763 nan 3.960 nan 0.000 0.306 157 G C -2.113 172.571 174.900 -0.360 0.000 1.334 157 G CA -0.865 43.755 45.100 -0.801 0.000 0.981 157 G HN -0.007 8.557 8.290 0.027 -0.258 0.491 158 I N 1.590 121.881 120.570 -0.465 0.000 2.466 158 I HA 0.361 nan 4.170 nan 0.000 0.279 158 I C -1.866 173.872 176.117 -0.631 0.000 1.033 158 I CA -2.000 59.036 61.300 -0.440 0.000 1.123 158 I CB 3.107 40.859 38.000 -0.412 0.000 1.237 158 I HN 0.431 8.277 8.210 -0.607 0.000 0.460 159 D N 9.190 128.800 120.400 -1.318 0.000 2.487 159 D HA -0.141 nan 4.640 nan 0.000 0.243 159 D C 0.082 175.974 176.300 -0.680 0.000 1.154 159 D CA 1.344 54.244 54.000 -1.834 0.000 0.876 159 D CB 0.510 40.108 40.800 -2.005 0.000 1.161 159 D HN 0.157 7.507 8.370 -1.699 0.000 0.478 160 V N -0.800 118.808 119.914 -0.511 0.000 3.159 160 V HA 0.424 nan 4.120 nan 0.000 0.333 160 V C -0.852 175.216 176.094 -0.042 0.000 1.424 160 V CA -1.872 60.364 62.300 -0.106 0.000 1.125 160 V CB -0.030 31.745 31.823 -0.079 0.000 1.075 160 V HN -0.178 7.594 8.190 -0.697 0.000 0.482 161 W N 1.339 122.304 121.300 -0.557 0.000 2.148 161 W HA -0.059 nan 4.660 nan 0.000 0.347 161 W C 1.585 177.741 176.519 -0.605 0.000 1.288 161 W CA 1.142 58.127 57.345 -0.599 0.000 1.252 161 W CB 0.375 29.177 29.460 -1.098 0.000 1.156 161 W HN -0.303 8.041 8.180 -0.222 -0.296 0.580 162 E N 3.642 123.661 120.200 -0.301 0.000 2.160 162 E HA -0.479 nan 4.350 nan 0.000 0.195 162 E C 1.391 177.647 176.600 -0.575 0.000 0.991 162 E CA 3.821 59.857 56.400 -0.607 0.000 0.810 162 E CB -0.136 29.305 29.700 -0.431 0.000 0.742 162 E HN 0.535 8.774 8.360 -0.201 0.000 0.466 163 H N -5.355 113.524 119.070 -0.318 0.000 2.518 163 H HA -0.101 nan 4.556 nan 0.000 0.289 163 H C -0.079 174.965 175.328 -0.474 0.000 1.051 163 H CA 1.043 56.880 56.048 -0.351 0.000 1.280 163 H CB -0.918 28.559 29.762 -0.474 0.000 1.380 163 H HN -0.029 8.069 8.280 -0.244 0.035 0.566 164 A N -2.143 120.448 122.820 -0.382 0.000 2.275 164 A HA -0.005 nan 4.320 nan 0.000 0.212 164 A C -0.999 176.371 177.584 -0.356 0.000 1.201 164 A CA 0.506 52.349 52.037 -0.323 0.000 0.843 164 A CB 1.089 19.916 19.000 -0.287 0.000 0.873 164 A HN -0.217 7.420 8.150 -0.561 0.176 0.492 165 Y N -10.629 109.487 120.300 -0.307 0.000 2.978 165 Y HA 0.094 nan 4.550 nan 0.000 0.304 165 Y C -0.573 175.353 175.900 0.044 0.000 0.957 165 Y CA -0.935 57.040 58.100 -0.209 0.000 1.204 165 Y CB -0.761 37.286 38.460 -0.689 0.000 1.428 165 Y HN -0.229 7.569 8.280 -0.702 0.060 0.584 166 Y N 3.520 123.501 120.300 -0.531 0.000 2.224 166 Y HA -0.415 nan 4.550 nan 0.000 0.289 166 Y C 1.766 177.624 175.900 -0.069 0.000 1.146 166 Y CA 5.686 63.627 58.100 -0.265 0.000 1.182 166 Y CB 0.136 38.412 38.460 -0.306 0.000 0.983 166 Y HN 0.051 8.049 8.280 -0.470 0.000 0.524 167 L N -5.008 116.217 121.223 0.004 0.000 2.456 167 L HA -0.305 nan 4.340 nan 0.000 0.224 167 L C 0.743 177.554 176.870 -0.100 0.000 1.148 167 L CA 1.645 56.467 54.840 -0.030 0.000 0.825 167 L CB -0.702 41.360 42.059 0.005 0.000 0.937 167 L HN -0.014 8.231 8.230 0.026 0.000 0.450 168 Q N -1.450 118.275 119.800 -0.124 0.000 2.612 168 Q HA -0.056 nan 4.340 nan 0.000 0.193 168 Q C 2.356 178.131 176.000 -0.375 0.000 0.828 168 Q CA 1.704 57.331 55.803 -0.293 0.000 0.851 168 Q CB 1.841 30.346 28.738 -0.389 0.000 1.178 168 Q HN -0.674 7.396 8.270 -0.050 0.170 0.634 169 Y N -1.969 118.367 120.300 0.061 0.000 2.578 169 Y HA -0.206 nan 4.550 nan 0.000 0.297 169 Y C -0.090 175.798 175.900 -0.021 0.000 1.176 169 Y CA 1.464 59.608 58.100 0.073 0.000 1.315 169 Y CB -0.441 38.125 38.460 0.177 0.000 1.031 169 Y HN 0.145 8.533 8.280 0.180 0.000 0.524 170 K N -2.157 118.144 120.400 -0.165 0.000 1.882 170 K HA -0.511 nan 4.320 nan 0.000 0.199 170 K C -0.306 176.178 176.600 -0.193 0.000 1.562 170 K CA 2.071 57.934 56.287 -0.705 0.000 0.515 170 K CB -1.453 30.794 32.500 -0.423 0.000 0.682 170 K HN -0.517 7.468 8.250 -0.197 0.148 0.843 171 N N -1.284 117.437 118.700 0.035 0.000 2.512 171 N HA -0.118 nan 4.740 nan 0.000 0.183 171 N C 0.619 176.278 175.510 0.248 0.000 1.073 171 N CA 1.181 54.437 53.050 0.343 0.000 0.911 171 N CB -0.029 38.603 38.487 0.243 0.000 0.964 171 N HN 0.118 8.453 8.380 -0.076 0.000 0.447 172 V N 1.625 121.640 119.914 0.169 0.000 2.055 172 V HA 0.037 nan 4.120 nan 0.000 0.248 172 V C 0.481 176.534 176.094 -0.068 0.000 1.476 172 V CA -0.961 61.384 62.300 0.075 0.000 1.417 172 V CB -3.148 28.727 31.823 0.087 0.000 1.465 172 V HN -0.202 8.020 8.190 0.162 0.065 0.502 173 R N 5.258 125.631 120.500 -0.211 0.000 2.140 173 R HA -0.315 nan 4.340 nan 0.000 0.250 173 R C -0.895 175.186 176.300 -0.364 0.000 1.150 173 R CA 5.407 61.155 56.100 -0.587 0.000 0.966 173 R CB -1.721 28.347 30.300 -0.387 0.000 0.869 173 R HN 0.426 8.604 8.270 -0.054 0.060 0.445 174 P HA -0.191 nan 4.420 nan 0.000 0.216 174 P C 1.460 178.653 177.300 -0.178 0.000 1.150 174 P CA 3.078 66.084 63.100 -0.156 0.000 0.837 174 P CB -0.607 31.045 31.700 -0.080 0.000 0.786 175 D N -2.018 118.284 120.400 -0.164 0.000 2.144 175 D HA -0.237 nan 4.640 nan 0.000 0.200 175 D C 1.939 177.894 176.300 -0.576 0.000 0.978 175 D CA 3.173 57.072 54.000 -0.168 0.000 0.833 175 D CB -0.462 40.402 40.800 0.107 0.000 0.961 175 D HN 0.000 8.200 8.370 -0.118 0.099 0.470 176 Y N 1.790 121.462 120.300 -1.047 0.000 2.165 176 Y HA -0.393 nan 4.550 nan 0.000 0.286 176 Y C 1.424 176.951 175.900 -0.621 0.000 1.155 176 Y CA 2.957 60.327 58.100 -1.216 0.000 1.164 176 Y CB -0.083 37.849 38.460 -0.879 0.000 0.978 176 Y HN -0.794 7.146 8.280 -0.566 0.000 0.513 177 L N -1.693 119.119 121.223 -0.686 0.000 2.005 177 L HA -0.393 nan 4.340 nan 0.000 0.207 177 L C 2.381 179.002 176.870 -0.415 0.000 1.072 177 L CA 2.954 57.403 54.840 -0.651 0.000 0.744 177 L CB -1.134 40.700 42.059 -0.375 0.000 0.895 177 L HN -0.432 7.404 8.230 -0.494 0.097 0.433 178 K N -1.702 118.601 120.400 -0.162 0.000 2.113 178 K HA -0.391 nan 4.320 nan 0.000 0.208 178 K C 1.946 178.556 176.600 0.017 0.000 1.047 178 K CA 3.188 59.511 56.287 0.059 0.000 0.928 178 K CB 0.004 32.520 32.500 0.027 0.000 0.716 178 K HN -0.479 7.654 8.250 -0.195 0.000 0.446 179 A N -1.900 120.839 122.820 -0.134 0.000 1.872 179 A HA -0.090 nan 4.320 nan 0.000 0.214 179 A C 2.057 179.521 177.584 -0.200 0.000 1.187 179 A CA 2.424 54.414 52.037 -0.078 0.000 0.614 179 A CB -0.109 18.943 19.000 0.087 0.000 0.826 179 A HN -0.391 7.601 8.150 -0.246 0.011 0.442 180 I N -1.336 119.004 120.570 -0.384 0.000 2.657 180 I HA -0.444 nan 4.170 nan 0.000 0.261 180 I C 1.486 177.376 176.117 -0.379 0.000 1.212 180 I CA 2.641 63.690 61.300 -0.418 0.000 1.453 180 I CB -0.061 37.546 38.000 -0.655 0.000 1.092 180 I HN -0.177 7.702 8.210 -0.551 0.000 0.452 181 W N -1.048 120.146 121.300 -0.178 0.000 2.392 181 W HA -0.384 nan 4.660 nan 0.000 0.279 181 W C 1.767 178.262 176.519 -0.040 0.000 1.225 181 W CA 2.684 59.990 57.345 -0.064 0.000 1.233 181 W CB -0.379 29.071 29.460 -0.016 0.000 1.122 181 W HN -0.533 7.443 8.180 -0.281 0.036 0.561 182 N N -2.070 116.635 118.700 0.009 0.000 2.457 182 N HA -0.122 nan 4.740 nan 0.000 0.180 182 N C 0.331 175.783 175.510 -0.097 0.000 1.050 182 N CA 2.698 55.681 53.050 -0.113 0.000 0.906 182 N CB 0.458 38.658 38.487 -0.478 0.000 0.968 182 N HN -0.237 7.940 8.380 -0.103 0.141 0.445 183 V N -7.540 112.306 119.914 -0.113 0.000 3.376 183 V HA 0.268 nan 4.120 nan 0.000 0.313 183 V C -0.420 175.597 176.094 -0.129 0.000 1.393 183 V CA -2.358 59.894 62.300 -0.080 0.000 1.125 183 V CB -0.766 31.014 31.823 -0.071 0.000 1.037 183 V HN -0.736 7.222 8.190 -0.146 0.145 0.440 184 I N 2.244 122.721 120.570 -0.154 0.000 2.587 184 I HA -0.071 nan 4.170 nan 0.000 0.284 184 I C -0.825 175.038 176.117 -0.424 0.000 1.134 184 I CA -1.289 59.785 61.300 -0.376 0.000 1.410 184 I CB -1.969 35.668 38.000 -0.604 0.000 1.392 184 I HN -0.883 7.233 8.210 -0.056 0.060 0.545 185 N N 8.597 127.103 118.700 -0.323 0.000 2.508 185 N HA 0.031 nan 4.740 nan 0.000 0.253 185 N C 0.278 175.684 175.510 -0.174 0.000 1.145 185 N CA -1.580 51.380 53.050 -0.150 0.000 0.973 185 N CB -0.801 37.663 38.487 -0.037 0.000 1.305 185 N HN 0.407 8.481 8.380 -0.290 0.132 0.506 186 W N 5.322 126.682 121.300 0.100 0.000 2.595 186 W HA -0.254 nan 4.660 nan 0.000 0.257 186 W C 1.159 177.721 176.519 0.072 0.000 1.267 186 W CA 1.984 59.384 57.345 0.092 0.000 1.300 186 W CB 0.217 29.717 29.460 0.068 0.000 1.120 186 W HN -0.033 8.175 8.180 0.046 0.000 0.618 187 E N 0.016 120.349 120.200 0.222 0.000 2.106 187 E HA -0.455 nan 4.350 nan 0.000 0.192 187 E C 1.731 178.415 176.600 0.140 0.000 0.984 187 E CA 3.209 59.705 56.400 0.159 0.000 0.806 187 E CB -0.593 29.176 29.700 0.115 0.000 0.750 187 E HN -0.284 8.285 8.360 0.183 -0.099 0.458 188 N N -0.628 118.143 118.700 0.118 0.000 2.251 188 N HA -0.097 nan 4.740 nan 0.000 0.181 188 N C 2.189 177.777 175.510 0.130 0.000 1.019 188 N CA 2.807 55.920 53.050 0.105 0.000 0.862 188 N CB 0.898 39.434 38.487 0.082 0.000 0.992 188 N HN -0.684 7.751 8.380 0.100 0.005 0.429 189 V N -0.254 119.749 119.914 0.148 0.000 2.261 189 V HA -0.452 nan 4.120 nan 0.000 0.246 189 V C 1.735 177.978 176.094 0.247 0.000 1.047 189 V CA 4.597 67.024 62.300 0.211 0.000 1.015 189 V CB -0.959 31.032 31.823 0.280 0.000 0.642 189 V HN -0.241 8.015 8.190 0.110 0.000 0.446 190 T N -2.204 112.508 114.554 0.263 0.000 2.759 190 T HA -0.462 nan 4.350 nan 0.000 0.269 190 T C 1.808 176.621 174.700 0.188 0.000 1.042 190 T CA 4.430 66.666 62.100 0.226 0.000 1.140 190 T CB -0.826 68.153 68.868 0.185 0.000 0.864 190 T HN -0.025 8.401 8.240 0.309 0.000 0.455 191 E N 1.600 121.886 120.200 0.143 0.000 2.110 191 E HA -0.339 nan 4.350 nan 0.000 0.193 191 E C 2.479 179.125 176.600 0.076 0.000 0.988 191 E CA 2.897 59.354 56.400 0.094 0.000 0.804 191 E CB -0.189 29.560 29.700 0.082 0.000 0.745 191 E HN -0.569 7.797 8.360 0.147 0.082 0.458 192 R N -1.618 118.947 120.500 0.107 0.000 2.090 192 R HA -0.256 nan 4.340 nan 0.000 0.228 192 R C 2.470 178.808 176.300 0.063 0.000 1.110 192 R CA 2.968 59.120 56.100 0.086 0.000 0.973 192 R CB 0.211 30.587 30.300 0.126 0.000 0.869 192 R HN -0.211 8.034 8.270 0.135 0.107 0.440 193 Y N 1.831 122.108 120.300 -0.038 0.000 2.163 193 Y HA -0.350 nan 4.550 nan 0.000 0.288 193 Y C 1.526 177.307 175.900 -0.198 0.000 1.136 193 Y CA 3.012 61.023 58.100 -0.149 0.000 1.147 193 Y CB 0.289 38.715 38.460 -0.057 0.000 0.987 193 Y HN -0.046 8.304 8.280 0.253 0.082 0.509 194 M N -2.997 116.552 119.600 -0.085 0.000 2.435 194 M HA -0.322 nan 4.480 nan 0.000 0.262 194 M C 1.280 177.457 176.300 -0.204 0.000 1.065 194 M CA 1.685 56.885 55.300 -0.167 0.000 1.076 194 M CB -1.250 31.334 32.600 -0.026 0.000 1.403 194 M HN 0.159 8.507 8.290 0.096 0.000 0.454 195 A N -1.616 121.096 122.820 -0.182 0.000 1.975 195 A HA -0.057 nan 4.320 nan 0.000 0.215 195 A C 0.966 178.434 177.584 -0.194 0.000 1.170 195 A CA 2.007 53.956 52.037 -0.146 0.000 0.656 195 A CB -0.019 18.932 19.000 -0.082 0.000 0.821 195 A HN -0.277 7.732 8.150 -0.151 0.050 0.449 196 C N -2.806 116.295 119.300 -0.332 0.000 2.467 196 C HA -0.081 nan 4.460 nan 0.000 0.279 196 C C 1.434 176.244 174.990 -0.301 0.000 1.347 196 C CA 0.968 59.793 59.018 -0.322 0.000 1.748 196 C CB -0.421 26.969 27.740 -0.584 0.000 1.977 196 C HN -0.623 7.351 8.230 -0.428 0.000 0.501 197 K N 0.271 120.391 120.400 -0.466 0.000 3.006 197 K HA -0.004 nan 4.320 nan 0.000 0.262 197 K C -1.318 175.167 176.600 -0.191 0.000 1.289 197 K CA 0.079 56.174 56.287 -0.320 0.000 1.245 197 K CB -1.541 30.672 32.500 -0.478 0.000 1.614 197 K HN -0.402 7.476 8.250 -0.621 0.000 0.322 198 K N 0.000 120.323 120.400 -0.128 0.000 2.780 198 K HA 0.000 nan 4.320 nan 0.000 0.191 198 K CA 0.000 56.237 56.287 -0.083 0.000 0.838 198 K CB 0.000 32.454 32.500 -0.076 0.000 1.064 198 K HN 0.000 8.115 8.250 -0.114 0.066 0.543