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 1n0j_1_A DATA FIRST_RESID 1 DATA SEQUENCE KHSLPDLPYD YGALEPHINA QIMQLHHSKH HAAYVNNLNV TEEKYQEALA DATA SEQUENCE KGDVTAQIAL 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 0.000 176.366 176.600 -0.389 0.000 0.988 1 K CA 0.000 56.127 56.287 -0.267 0.000 0.838 1 K CB 0.000 32.429 32.500 -0.118 0.000 1.064 2 H N -0.089 118.944 119.070 -0.060 0.000 2.502 2 H HA 0.601 5.158 4.556 0.002 0.000 0.338 2 H C 0.080 175.339 175.328 -0.116 0.000 1.155 2 H CA -0.326 55.656 56.048 -0.110 0.000 1.237 2 H CB 1.623 31.232 29.762 -0.254 0.000 1.534 2 H HN 0.576 nan 8.280 nan 0.000 0.523 3 S N 1.363 117.075 115.700 0.019 0.000 2.569 3 S HA 0.373 4.844 4.470 0.001 0.000 0.280 3 S C -0.960 173.650 174.600 0.016 0.000 1.111 3 S CA -1.075 57.125 58.200 0.001 0.000 0.887 3 S CB 1.574 64.784 63.200 0.017 0.000 1.095 3 S HN 0.475 nan 8.310 nan 0.000 0.476 4 L N 3.668 124.862 121.223 -0.049 0.000 2.477 4 L HA 0.383 4.723 4.340 0.001 0.000 0.272 4 L C -2.000 174.884 176.870 0.023 0.000 1.157 4 L CA -1.140 53.629 54.840 -0.118 0.000 0.889 4 L CB -0.197 41.734 42.059 -0.214 0.000 1.158 4 L HN 0.558 nan 8.230 nan 0.000 0.473 5 P HA 0.056 nan 4.420 nan 0.000 0.269 5 P C -0.874 176.520 177.300 0.158 0.000 1.209 5 P CA -0.350 62.851 63.100 0.167 0.000 0.776 5 P CB 0.557 32.412 31.700 0.257 0.000 0.876 6 D N 1.076 121.507 120.400 0.052 0.000 2.414 6 D HA 0.121 4.761 4.640 0.001 0.000 0.242 6 D C 0.143 176.313 176.300 -0.218 0.000 1.129 6 D CA -0.026 53.938 54.000 -0.060 0.000 0.885 6 D CB 0.316 41.064 40.800 -0.086 0.000 1.198 6 D HN 0.157 nan 8.370 nan 0.000 0.437 7 L N 5.208 126.107 121.223 -0.540 0.000 2.426 7 L HA 0.193 4.533 4.340 0.001 0.000 0.271 7 L C -1.300 175.181 176.870 -0.648 0.000 1.169 7 L CA -0.788 53.556 54.840 -0.826 0.000 0.836 7 L CB 0.635 41.962 42.059 -1.219 0.000 1.112 7 L HN 0.359 nan 8.230 nan 0.000 0.465 8 P HA 0.058 nan 4.420 nan 0.000 0.255 8 P C -1.473 175.647 177.300 -0.300 0.000 1.301 8 P CA 0.400 63.263 63.100 -0.396 0.000 0.817 8 P CB -0.216 31.364 31.700 -0.199 0.000 1.259 9 Y N -2.399 117.797 120.300 -0.173 0.000 2.656 9 Y HA 0.440 4.991 4.550 0.001 0.000 0.334 9 Y C -0.417 175.349 175.900 -0.223 0.000 1.179 9 Y CA -1.816 56.195 58.100 -0.147 0.000 1.050 9 Y CB 0.173 38.575 38.460 -0.098 0.000 1.308 9 Y HN -0.235 nan 8.280 nan 0.000 0.456 10 D N 0.268 120.688 120.400 0.033 0.000 2.377 10 D HA -0.009 4.631 4.640 0.001 0.000 0.245 10 D C 0.046 176.349 176.300 0.005 0.000 1.196 10 D CA -0.215 53.732 54.000 -0.088 0.000 0.962 10 D CB 0.901 41.685 40.800 -0.027 0.000 1.127 10 D HN 0.706 nan 8.370 nan 0.000 0.471 11 Y N 0.645 120.952 120.300 0.012 0.000 2.207 11 Y HA -0.005 4.545 4.550 0.001 0.000 0.287 11 Y C 2.620 178.552 175.900 0.052 0.000 1.156 11 Y CA 1.775 59.891 58.100 0.026 0.000 1.182 11 Y CB -0.582 37.875 38.460 -0.005 0.000 0.979 11 Y HN 0.647 nan 8.280 nan 0.000 0.521 12 G N -1.357 107.544 108.800 0.168 0.000 3.233 12 G HA2 0.207 4.167 3.960 0.001 0.000 0.227 12 G HA3 0.207 4.167 3.960 0.001 0.000 0.227 12 G C 1.610 176.546 174.900 0.060 0.000 1.175 12 G CA 0.416 45.576 45.100 0.100 0.000 0.781 12 G HN 0.400 nan 8.290 nan 0.000 0.542 13 A N 0.181 123.037 122.820 0.061 0.000 2.172 13 A HA 0.220 4.541 4.320 0.001 0.000 0.216 13 A C 1.788 179.342 177.584 -0.051 0.000 1.154 13 A CA 0.572 52.613 52.037 0.006 0.000 0.701 13 A CB -0.119 18.893 19.000 0.019 0.000 0.789 13 A HN 0.391 nan 8.150 nan 0.000 0.465 14 L N -0.310 120.890 121.223 -0.039 0.000 2.857 14 L HA 0.185 4.526 4.340 0.001 0.000 0.249 14 L C -0.099 176.787 176.870 0.027 0.000 1.172 14 L CA -0.345 54.482 54.840 -0.022 0.000 0.980 14 L CB 0.104 42.116 42.059 -0.079 0.000 1.299 14 L HN 0.320 nan 8.230 nan 0.000 0.535 15 E N 2.107 122.299 120.200 -0.013 0.000 2.390 15 E HA 0.056 4.406 4.350 0.001 0.000 0.261 15 E C -1.379 175.099 176.600 -0.203 0.000 1.076 15 E CA -1.340 55.020 56.400 -0.067 0.000 0.905 15 E CB 0.801 30.477 29.700 -0.040 0.000 0.984 15 E HN -0.009 nan 8.360 nan 0.000 0.427 16 P HA -0.068 nan 4.420 nan 0.000 0.245 16 P C 0.526 177.719 177.300 -0.179 0.000 1.206 16 P CA 0.863 63.809 63.100 -0.257 0.000 0.781 16 P CB 0.324 31.888 31.700 -0.227 0.000 0.994 17 H N 0.463 119.594 119.070 0.102 0.000 2.326 17 H HA 0.147 4.703 4.556 0.001 0.000 0.301 17 H C 1.063 176.544 175.328 0.255 0.000 1.081 17 H CA 0.853 57.002 56.048 0.169 0.000 1.334 17 H CB 0.006 29.830 29.762 0.103 0.000 1.385 17 H HN 0.220 nan 8.280 nan 0.000 0.504 18 I N 2.527 123.277 120.570 0.301 0.000 2.499 18 I HA 0.076 4.247 4.170 0.001 0.000 0.288 18 I C -0.429 175.795 176.117 0.177 0.000 1.048 18 I CA -1.016 60.466 61.300 0.304 0.000 1.062 18 I CB 1.895 40.096 38.000 0.334 0.000 1.238 18 I HN 0.125 nan 8.210 nan 0.000 0.426 19 N N 5.062 123.837 118.700 0.126 0.000 2.489 19 N HA 0.436 5.176 4.740 0.001 0.000 0.284 19 N C 0.821 176.386 175.510 0.092 0.000 1.158 19 N CA -0.457 52.639 53.050 0.077 0.000 0.965 19 N CB 1.252 39.751 38.487 0.020 0.000 1.195 19 N HN 0.622 nan 8.380 nan 0.000 0.506 20 A N 0.342 123.209 122.820 0.079 0.000 1.971 20 A HA -0.328 3.992 4.320 0.001 0.000 0.222 20 A C 1.974 179.582 177.584 0.039 0.000 1.182 20 A CA 2.144 54.236 52.037 0.093 0.000 0.649 20 A CB -1.085 17.962 19.000 0.078 0.000 0.818 20 A HN 0.883 nan 8.150 nan 0.000 0.458 21 Q N -0.708 119.103 119.800 0.018 0.000 2.119 21 Q HA -0.101 4.239 4.340 0.001 0.000 0.201 21 Q C 2.015 178.022 176.000 0.012 0.000 0.972 21 Q CA 1.442 57.237 55.803 -0.013 0.000 0.847 21 Q CB -0.180 28.554 28.738 -0.007 0.000 0.903 21 Q HN 0.750 nan 8.270 nan 0.000 0.433 22 I N 0.169 120.779 120.570 0.066 0.000 2.202 22 I HA -0.266 3.904 4.170 0.001 0.000 0.242 22 I C 2.347 178.581 176.117 0.195 0.000 1.091 22 I CA 0.730 62.102 61.300 0.120 0.000 1.368 22 I CB -0.199 37.887 38.000 0.143 0.000 1.058 22 I HN 0.336 nan 8.210 nan 0.000 0.410 23 M N 0.017 119.742 119.600 0.208 0.000 2.202 23 M HA -0.258 4.222 4.480 0.001 0.000 0.262 23 M C 2.283 178.665 176.300 0.137 0.000 1.063 23 M CA 1.773 57.239 55.300 0.278 0.000 1.097 23 M CB -1.018 31.777 32.600 0.326 0.000 1.382 23 M HN 0.353 nan 8.290 nan 0.000 0.413 24 Q N 0.485 120.164 119.800 -0.201 0.000 2.096 24 Q HA -0.066 4.274 4.340 0.001 0.000 0.197 24 Q C 1.990 177.846 176.000 -0.240 0.000 0.964 24 Q CA 1.089 56.449 55.803 -0.738 0.000 0.838 24 Q CB -0.010 28.248 28.738 -0.800 0.000 0.906 24 Q HN 0.486 nan 8.270 nan 0.000 0.444 25 L N -0.455 120.740 121.223 -0.046 0.000 2.156 25 L HA -0.139 4.202 4.340 0.001 0.000 0.208 25 L C 2.520 179.549 176.870 0.265 0.000 1.095 25 L CA 1.338 56.211 54.840 0.056 0.000 0.770 25 L CB -0.558 41.547 42.059 0.075 0.000 0.914 25 L HN 0.450 nan 8.230 nan 0.000 0.439 26 H N -1.362 117.851 119.070 0.239 0.000 2.326 26 H HA -0.220 4.336 4.556 0.001 0.000 0.301 26 H C 2.377 177.987 175.328 0.471 0.000 1.081 26 H CA 1.679 57.957 56.048 0.382 0.000 1.334 26 H CB 0.367 30.462 29.762 0.556 0.000 1.385 26 H HN 0.320 nan 8.280 nan 0.000 0.504 27 H N -0.107 119.143 119.070 0.301 0.000 2.276 27 H HA -0.057 4.499 4.556 0.001 0.000 0.307 27 H C 2.342 177.765 175.328 0.159 0.000 1.061 27 H CA 2.111 58.267 56.048 0.179 0.000 1.336 27 H CB -0.139 29.581 29.762 -0.069 0.000 1.396 27 H HN 0.259 nan 8.280 nan 0.000 0.503 28 S N -1.522 114.220 115.700 0.071 0.000 2.575 28 S HA 0.164 4.635 4.470 0.001 0.000 0.215 28 S C 1.514 176.055 174.600 -0.099 0.000 0.966 28 S CA 0.041 58.203 58.200 -0.063 0.000 0.911 28 S CB 0.360 63.606 63.200 0.077 0.000 0.780 28 S HN 0.180 nan 8.310 nan 0.000 0.514 29 K N 0.475 120.815 120.400 -0.100 0.000 2.309 29 K HA 0.368 4.689 4.320 0.001 0.000 0.210 29 K C 1.975 178.390 176.600 -0.309 0.000 1.114 29 K CA 0.567 56.722 56.287 -0.220 0.000 0.912 29 K CB -0.391 31.935 32.500 -0.290 0.000 1.198 29 K HN 0.300 nan 8.250 nan 0.000 0.471 30 H N -0.637 118.313 119.070 -0.199 0.000 2.284 30 H HA -0.073 4.484 4.556 0.001 0.000 0.304 30 H C 1.971 176.995 175.328 -0.506 0.000 1.069 30 H CA 1.784 57.588 56.048 -0.407 0.000 1.327 30 H CB -0.191 29.320 29.762 -0.418 0.000 1.387 30 H HN 0.227 nan 8.280 nan 0.000 0.498 31 H N 1.246 120.186 119.070 -0.217 0.000 2.387 31 H HA -0.023 4.534 4.556 0.001 0.000 0.299 31 H C 2.115 177.386 175.328 -0.094 0.000 1.090 31 H CA 1.368 57.358 56.048 -0.097 0.000 1.332 31 H CB -0.307 29.546 29.762 0.151 0.000 1.386 31 H HN 0.351 nan 8.280 nan 0.000 0.516 32 A N 0.739 123.505 122.820 -0.090 0.000 1.940 32 A HA -0.083 4.238 4.320 0.001 0.000 0.219 32 A C 2.739 180.249 177.584 -0.122 0.000 1.176 32 A CA 1.956 53.905 52.037 -0.146 0.000 0.631 32 A CB -1.157 17.747 19.000 -0.161 0.000 0.814 32 A HN 0.564 nan 8.150 nan 0.000 0.446 33 A N -1.063 121.627 122.820 -0.217 0.000 1.877 33 A HA -0.055 4.266 4.320 0.001 0.000 0.216 33 A C 2.072 179.582 177.584 -0.122 0.000 1.186 33 A CA 1.617 53.520 52.037 -0.224 0.000 0.620 33 A CB -0.847 17.934 19.000 -0.365 0.000 0.822 33 A HN 0.542 nan 8.150 nan 0.000 0.443 34 Y N 0.143 120.449 120.300 0.010 0.000 2.128 34 Y HA -0.216 4.334 4.550 0.000 0.000 0.284 34 Y C 2.869 178.774 175.900 0.007 0.000 1.154 34 Y CA 1.323 59.427 58.100 0.006 0.000 1.149 34 Y CB -1.296 37.165 38.460 0.002 0.000 0.976 34 Y HN 0.273 nan 8.280 nan 0.000 0.505 35 V N -0.663 119.348 119.914 0.163 0.000 2.548 35 V HA -0.215 3.906 4.120 0.001 0.000 0.249 35 V C 1.963 178.047 176.094 -0.016 0.000 1.055 35 V CA 2.243 64.519 62.300 -0.040 0.000 1.065 35 V CB -0.806 30.916 31.823 -0.167 0.000 0.681 35 V HN 0.548 nan 8.190 nan 0.000 0.462 36 N N 1.404 120.104 118.700 0.000 0.000 2.120 36 N HA -0.237 4.503 4.740 0.001 0.000 0.188 36 N C 1.700 177.231 175.510 0.036 0.000 1.024 36 N CA 2.157 55.211 53.050 0.007 0.000 0.852 36 N CB -0.304 38.179 38.487 -0.006 0.000 1.003 36 N HN 0.757 nan 8.380 nan 0.000 0.424 37 N N 0.448 119.186 118.700 0.064 0.000 2.270 37 N HA -0.111 4.629 4.740 0.001 0.000 0.181 37 N C 1.776 177.340 175.510 0.089 0.000 1.016 37 N CA 0.270 53.377 53.050 0.094 0.000 0.870 37 N CB -0.029 38.548 38.487 0.149 0.000 0.979 37 N HN 0.131 nan 8.380 nan 0.000 0.431 38 L N 1.793 123.055 121.223 0.064 0.000 2.042 38 L HA -0.140 4.201 4.340 0.001 0.000 0.210 38 L C 1.477 178.371 176.870 0.040 0.000 1.076 38 L CA 1.745 56.591 54.840 0.010 0.000 0.749 38 L CB -0.648 41.346 42.059 -0.108 0.000 0.893 38 L HN 0.142 nan 8.230 nan 0.000 0.432 39 N N -0.707 118.029 118.700 0.061 0.000 2.188 39 N HA -0.106 4.634 4.740 0.001 0.000 0.184 39 N C 1.891 177.446 175.510 0.076 0.000 1.018 39 N CA 1.589 54.696 53.050 0.095 0.000 0.858 39 N CB -0.388 38.141 38.487 0.071 0.000 0.989 39 N HN 0.297 nan 8.380 nan 0.000 0.426 40 V N 1.076 121.029 119.914 0.065 0.000 2.295 40 V HA -0.197 3.924 4.120 0.001 0.000 0.246 40 V C 2.184 178.328 176.094 0.083 0.000 1.049 40 V CA 1.822 64.161 62.300 0.065 0.000 1.024 40 V CB -0.958 30.901 31.823 0.060 0.000 0.648 40 V HN 0.336 nan 8.190 nan 0.000 0.447 41 T N -0.633 113.978 114.554 0.096 0.000 2.737 41 T HA -0.183 4.167 4.350 0.001 0.000 0.265 41 T C 1.835 176.623 174.700 0.146 0.000 1.038 41 T CA 1.497 63.671 62.100 0.122 0.000 1.144 41 T CB -0.263 68.677 68.868 0.121 0.000 0.866 41 T HN 0.533 nan 8.240 nan 0.000 0.434 42 E N 0.601 120.868 120.200 0.112 0.000 2.160 42 E HA -0.182 4.169 4.350 0.001 0.000 0.195 42 E C 2.271 178.957 176.600 0.143 0.000 0.991 42 E CA 0.919 57.388 56.400 0.115 0.000 0.810 42 E CB -0.040 29.721 29.700 0.102 0.000 0.742 42 E HN 0.577 nan 8.360 nan 0.000 0.466 43 E N 0.982 121.250 120.200 0.114 0.000 2.046 43 E HA -0.166 4.184 4.350 0.001 0.000 0.190 43 E C 1.793 178.453 176.600 0.099 0.000 0.982 43 E CA 0.821 57.276 56.400 0.092 0.000 0.800 43 E CB 0.190 29.929 29.700 0.065 0.000 0.756 43 E HN 0.073 nan 8.360 nan 0.000 0.449 44 K N -0.331 120.130 120.400 0.101 0.000 2.103 44 K HA -0.210 4.110 4.320 0.001 0.000 0.207 44 K C 2.108 178.755 176.600 0.079 0.000 1.048 44 K CA 1.457 57.791 56.287 0.077 0.000 0.930 44 K CB -0.309 32.236 32.500 0.074 0.000 0.716 44 K HN 0.214 nan 8.250 nan 0.000 0.444 45 Y N 1.979 122.298 120.300 0.031 0.000 2.163 45 Y HA -0.256 4.294 4.550 -0.000 0.000 0.288 45 Y C 2.677 178.592 175.900 0.025 0.000 1.136 45 Y CA 1.637 59.754 58.100 0.029 0.000 1.147 45 Y CB -0.191 38.289 38.460 0.034 0.000 0.987 45 Y HN 0.092 nan 8.280 nan 0.000 0.509 46 Q N 0.157 120.108 119.800 0.252 0.000 2.077 46 Q HA -0.301 4.040 4.340 0.001 0.000 0.206 46 Q C 2.360 178.403 176.000 0.072 0.000 0.989 46 Q CA 2.228 58.127 55.803 0.160 0.000 0.853 46 Q CB -0.328 28.479 28.738 0.116 0.000 0.907 46 Q HN 0.650 nan 8.270 nan 0.000 0.418 47 E N -0.597 119.631 120.200 0.046 0.000 2.110 47 E HA -0.226 4.124 4.350 0.001 0.000 0.193 47 E C 1.756 178.342 176.600 -0.022 0.000 0.988 47 E CA 1.032 57.440 56.400 0.013 0.000 0.804 47 E CB -0.151 29.557 29.700 0.015 0.000 0.745 47 E HN 0.452 nan 8.360 nan 0.000 0.458 48 A N 1.153 123.931 122.820 -0.069 0.000 1.933 48 A HA -0.147 4.173 4.320 0.001 0.000 0.218 48 A C 2.127 179.644 177.584 -0.112 0.000 1.175 48 A CA 1.167 53.127 52.037 -0.128 0.000 0.628 48 A CB -0.572 18.269 19.000 -0.264 0.000 0.814 48 A HN 0.381 nan 8.150 nan 0.000 0.444 49 L N -0.259 120.912 121.223 -0.088 0.000 2.046 49 L HA -0.037 4.304 4.340 0.001 0.000 0.208 49 L C 2.662 179.532 176.870 0.000 0.000 1.077 49 L CA 2.046 56.873 54.840 -0.022 0.000 0.747 49 L CB -0.916 41.190 42.059 0.079 0.000 0.896 49 L HN 0.350 nan 8.230 nan 0.000 0.432 50 A N -0.683 122.140 122.820 0.006 0.000 1.873 50 A HA -0.208 4.112 4.320 0.001 0.000 0.215 50 A C 2.223 179.805 177.584 -0.003 0.000 1.186 50 A CA 1.701 53.743 52.037 0.008 0.000 0.616 50 A CB -0.496 18.511 19.000 0.011 0.000 0.823 50 A HN 0.479 nan 8.150 nan 0.000 0.442 51 K N -1.146 119.246 120.400 -0.013 0.000 2.515 51 K HA 0.084 4.404 4.320 0.001 0.000 0.196 51 K C 1.114 177.704 176.600 -0.018 0.000 1.038 51 K CA 0.497 56.774 56.287 -0.016 0.000 0.967 51 K CB -0.298 32.188 32.500 -0.023 0.000 0.780 51 K HN 0.721 nan 8.250 nan 0.000 0.483 52 G N 2.601 111.389 108.800 -0.020 0.000 2.155 52 G HA2 -0.268 3.693 3.960 0.001 0.000 0.257 52 G HA3 -0.268 3.693 3.960 0.001 0.000 0.257 52 G C -0.317 174.566 174.900 -0.028 0.000 0.983 52 G CA 0.389 45.479 45.100 -0.017 0.000 0.676 52 G HN 0.417 nan 8.290 nan 0.000 0.528 53 D N 0.301 120.673 120.400 -0.046 0.000 2.352 53 D HA 0.452 5.092 4.640 0.001 0.000 0.245 53 D C 1.492 177.747 176.300 -0.076 0.000 1.224 53 D CA 0.036 54.003 54.000 -0.055 0.000 0.879 53 D CB 1.095 41.859 40.800 -0.059 0.000 1.057 53 D HN 0.026 nan 8.370 nan 0.000 0.491 54 V N 3.339 123.223 119.914 -0.050 0.000 2.535 54 V HA -0.138 3.983 4.120 0.001 0.000 0.246 54 V C 2.390 178.457 176.094 -0.045 0.000 1.045 54 V CA 1.401 63.675 62.300 -0.043 0.000 1.058 54 V CB -0.576 31.236 31.823 -0.017 0.000 0.689 54 V HN 0.575 nan 8.190 nan 0.000 0.461 55 T N 0.923 115.455 114.554 -0.036 0.000 2.684 55 T HA -0.209 4.142 4.350 0.001 0.000 0.267 55 T C 2.094 176.767 174.700 -0.045 0.000 1.036 55 T CA 1.860 63.943 62.100 -0.029 0.000 1.148 55 T CB -0.414 68.441 68.868 -0.021 0.000 0.863 55 T HN 0.559 nan 8.240 nan 0.000 0.436 56 A N 1.300 124.077 122.820 -0.071 0.000 1.877 56 A HA -0.167 4.153 4.320 0.001 0.000 0.216 56 A C 2.275 179.758 177.584 -0.168 0.000 1.186 56 A CA 1.611 53.589 52.037 -0.099 0.000 0.620 56 A CB -0.722 18.211 19.000 -0.112 0.000 0.822 56 A HN 0.555 nan 8.150 nan 0.000 0.443 57 Q N -0.688 118.958 119.800 -0.256 0.000 2.135 57 Q HA -0.136 4.205 4.340 0.001 0.000 0.204 57 Q C 1.918 177.881 176.000 -0.061 0.000 0.981 57 Q CA 1.621 57.179 55.803 -0.408 0.000 0.856 57 Q CB -0.308 28.231 28.738 -0.331 0.000 0.902 57 Q HN 0.760 nan 8.270 nan 0.000 0.425 58 I N -0.084 120.478 120.570 -0.014 0.000 2.584 58 I HA -0.144 4.026 4.170 0.001 0.000 0.255 58 I C 2.254 178.401 176.117 0.050 0.000 1.145 58 I CA 0.507 61.835 61.300 0.047 0.000 1.462 58 I CB -0.199 37.817 38.000 0.028 0.000 1.102 58 I HN 0.122 nan 8.210 nan 0.000 0.433 59 A N 0.526 123.358 122.820 0.021 0.000 1.972 59 A HA -0.159 4.161 4.320 0.001 0.000 0.219 59 A C 2.094 179.713 177.584 0.057 0.000 1.169 59 A CA 1.402 53.456 52.037 0.027 0.000 0.635 59 A CB -0.457 18.547 19.000 0.006 0.000 0.810 59 A HN 0.312 nan 8.150 nan 0.000 0.446 60 L N -0.324 120.946 121.223 0.079 0.000 2.341 60 L HA -0.016 4.325 4.340 0.001 0.000 0.214 60 L C 2.413 179.404 176.870 0.203 0.000 1.115 60 L CA 1.267 56.196 54.840 0.149 0.000 0.820 60 L CB -0.840 41.325 42.059 0.178 0.000 0.944 60 L HN 0.463 nan 8.230 nan 0.000 0.452 61 Q N 0.014 119.932 119.800 0.197 0.000 2.112 61 Q HA -0.197 4.143 4.340 0.001 0.000 0.206 61 Q C -0.443 175.631 176.000 0.123 0.000 0.987 61 Q CA 2.084 57.987 55.803 0.166 0.000 0.858 61 Q CB -1.093 27.726 28.738 0.135 0.000 0.905 61 Q HN 0.439 nan 8.270 nan 0.000 0.420 62 P HA -0.163 nan 4.420 nan 0.000 0.215 62 P C 0.989 178.385 177.300 0.159 0.000 1.157 62 P CA 1.894 65.060 63.100 0.110 0.000 0.863 62 P CB -0.125 31.616 31.700 0.069 0.000 0.787 63 A N -0.261 122.654 122.820 0.157 0.000 1.940 63 A HA -0.165 4.155 4.320 0.001 0.000 0.219 63 A C 2.325 180.025 177.584 0.193 0.000 1.176 63 A CA 1.555 53.715 52.037 0.204 0.000 0.631 63 A CB -1.657 17.443 19.000 0.167 0.000 0.814 63 A HN 0.204 nan 8.150 nan 0.000 0.446 64 L N -0.776 120.530 121.223 0.138 0.000 2.109 64 L HA -0.037 4.304 4.340 0.001 0.000 0.207 64 L C 2.366 179.265 176.870 0.049 0.000 1.086 64 L CA 2.150 57.031 54.840 0.069 0.000 0.760 64 L CB -0.226 41.830 42.059 -0.004 0.000 0.910 64 L HN 0.415 nan 8.230 nan 0.000 0.437 65 K N -1.048 119.400 120.400 0.080 0.000 2.097 65 K HA -0.217 4.104 4.320 0.001 0.000 0.205 65 K C 2.068 178.730 176.600 0.102 0.000 1.050 65 K CA 1.582 57.909 56.287 0.066 0.000 0.938 65 K CB -0.286 32.264 32.500 0.084 0.000 0.718 65 K HN 0.329 nan 8.250 nan 0.000 0.442 66 F N 1.423 121.389 119.950 0.025 0.000 2.084 66 F HA -0.154 4.374 4.527 0.001 0.000 0.296 66 F C 1.446 177.212 175.800 -0.058 0.000 1.111 66 F CA 1.972 59.993 58.000 0.035 0.000 1.224 66 F CB -0.031 39.038 39.000 0.116 0.000 0.991 66 F HN 0.143 nan 8.300 nan 0.000 0.471 67 N N -0.496 118.185 118.700 -0.031 0.000 2.333 67 N HA 0.005 4.746 4.740 0.001 0.000 0.178 67 N C 1.928 177.370 175.510 -0.113 0.000 1.018 67 N CA 0.773 53.781 53.050 -0.071 0.000 0.882 67 N CB -0.425 38.146 38.487 0.139 0.000 0.984 67 N HN 0.365 nan 8.380 nan 0.000 0.434 68 G N 0.359 109.101 108.800 -0.096 0.000 2.394 68 G HA2 -0.121 3.839 3.960 0.001 0.000 0.214 68 G HA3 -0.121 3.839 3.960 0.001 0.000 0.214 68 G C 1.558 176.369 174.900 -0.150 0.000 1.176 68 G CA 0.757 45.791 45.100 -0.109 0.000 0.786 68 G HN 0.354 nan 8.290 nan 0.000 0.533 69 G N 0.961 109.641 108.800 -0.199 0.000 2.446 69 G HA2 0.016 3.977 3.960 0.001 0.000 0.217 69 G HA3 0.016 3.977 3.960 0.001 0.000 0.217 69 G C 1.815 176.476 174.900 -0.398 0.000 1.168 69 G CA 1.448 46.387 45.100 -0.268 0.000 0.771 69 G HN 0.590 nan 8.290 nan 0.000 0.551 70 G N 0.121 108.548 108.800 -0.623 0.000 2.476 70 G HA2 -0.337 3.623 3.960 0.001 0.000 0.218 70 G HA3 -0.337 3.623 3.960 0.001 0.000 0.218 70 G C 1.619 176.344 174.900 -0.290 0.000 1.164 70 G CA 1.561 46.150 45.100 -0.852 0.000 0.768 70 G HN 0.573 nan 8.290 nan 0.000 0.560 71 H N 0.800 119.735 119.070 -0.225 0.000 2.319 71 H HA 0.040 4.596 4.556 0.001 0.000 0.299 71 H C 2.518 177.791 175.328 -0.091 0.000 1.092 71 H CA 1.670 57.718 56.048 0.000 0.000 1.302 71 H CB -0.288 29.502 29.762 0.047 0.000 1.373 71 H HN 0.358 nan 8.280 nan 0.000 0.497 72 I N 0.125 120.516 120.570 -0.298 0.000 2.142 72 I HA -0.295 3.875 4.170 0.001 0.000 0.240 72 I C 2.086 177.972 176.117 -0.384 0.000 1.078 72 I CA 1.336 62.422 61.300 -0.355 0.000 1.343 72 I CB -0.329 37.498 38.000 -0.289 0.000 1.046 72 I HN 0.336 nan 8.210 nan 0.000 0.405 73 N N 0.310 118.717 118.700 -0.488 0.000 2.084 73 N HA -0.194 4.547 4.740 0.001 0.000 0.190 73 N C 1.842 176.938 175.510 -0.690 0.000 1.030 73 N CA 1.611 54.234 53.050 -0.712 0.000 0.849 73 N CB -0.702 37.015 38.487 -1.283 0.000 1.012 73 N HN 0.476 nan 8.380 nan 0.000 0.423 74 H N -0.005 118.713 119.070 -0.586 0.000 2.457 74 H HA 0.149 4.705 4.556 0.001 0.000 0.294 74 H C 2.030 176.823 175.328 -0.891 0.000 1.064 74 H CA 1.162 56.746 56.048 -0.774 0.000 1.330 74 H CB 0.145 29.309 29.762 -0.996 0.000 1.395 74 H HN 0.119 nan 8.280 nan 0.000 0.541 75 S N -0.228 115.248 115.700 -0.372 0.000 2.387 75 S HA -0.059 4.412 4.470 0.001 0.000 0.226 75 S C 2.077 176.649 174.600 -0.046 0.000 1.026 75 S CA 0.848 59.001 58.200 -0.077 0.000 0.972 75 S CB -0.003 63.129 63.200 -0.112 0.000 0.814 75 S HN 0.305 nan 8.310 nan 0.000 0.477 76 I N 0.360 120.889 120.570 -0.068 0.000 2.353 76 I HA -0.111 4.060 4.170 0.001 0.000 0.248 76 I C 2.066 178.257 176.117 0.123 0.000 1.119 76 I CA 0.801 62.141 61.300 0.067 0.000 1.417 76 I CB -0.268 37.822 38.000 0.150 0.000 1.078 76 I HN 0.190 nan 8.210 nan 0.000 0.421 77 F N 1.242 121.096 119.950 -0.159 0.000 2.069 77 F HA -0.250 4.278 4.527 0.001 0.000 0.298 77 F C 2.098 177.969 175.800 0.119 0.000 1.113 77 F CA 1.488 59.425 58.000 -0.105 0.000 1.214 77 F CB -0.832 38.008 39.000 -0.267 0.000 0.978 77 F HN 0.063 nan 8.300 nan 0.000 0.474 78 W N 0.060 121.432 121.300 0.120 0.000 2.342 78 W HA -0.221 4.439 4.660 0.000 0.000 0.297 78 W C 2.593 179.148 176.519 0.059 0.000 1.213 78 W CA 1.137 58.507 57.345 0.043 0.000 1.251 78 W CB -1.121 28.389 29.460 0.083 0.000 1.136 78 W HN 0.120 nan 8.180 nan 0.000 0.526 79 T N -2.912 111.804 114.554 0.270 0.000 3.055 79 T HA -0.042 4.308 4.350 0.001 0.000 0.265 79 T C 1.114 175.881 174.700 0.112 0.000 1.111 79 T CA 1.122 63.328 62.100 0.177 0.000 1.118 79 T CB -0.681 68.267 68.868 0.135 0.000 0.909 79 T HN 0.245 nan 8.240 nan 0.000 0.501 80 N N 0.433 119.171 118.700 0.063 0.000 2.459 80 N HA 0.190 4.931 4.740 0.001 0.000 0.181 80 N C -0.197 175.243 175.510 -0.117 0.000 1.046 80 N CA 0.203 53.236 53.050 -0.029 0.000 0.904 80 N CB -0.101 38.371 38.487 -0.025 0.000 0.964 80 N HN 0.433 nan 8.380 nan 0.000 0.444 81 L N -0.756 120.417 121.223 -0.083 0.000 2.333 81 L HA 0.567 4.908 4.340 0.001 0.000 0.269 81 L C -0.229 176.578 176.870 -0.105 0.000 1.010 81 L CA -0.699 54.050 54.840 -0.152 0.000 0.818 81 L CB 2.048 43.973 42.059 -0.223 0.000 1.306 81 L HN -0.251 nan 8.230 nan 0.000 0.430 82 S N 0.162 115.742 115.700 -0.199 0.000 2.537 82 S HA 0.467 4.937 4.470 0.001 0.000 0.270 82 S C -2.213 172.262 174.600 -0.209 0.000 1.142 82 S CA -1.004 57.098 58.200 -0.163 0.000 0.870 82 S CB 1.949 65.135 63.200 -0.023 0.000 1.112 82 S HN 0.438 nan 8.310 nan 0.000 0.466 83 P HA -0.095 nan 4.420 nan 0.000 0.217 83 P C 0.039 177.323 177.300 -0.027 0.000 1.148 83 P CA 1.252 64.285 63.100 -0.111 0.000 0.828 83 P CB -0.163 31.497 31.700 -0.066 0.000 0.783 84 N N -0.320 118.373 118.700 -0.012 0.000 2.458 84 N HA 0.216 4.957 4.740 0.001 0.000 0.274 84 N C 0.846 176.374 175.510 0.030 0.000 1.242 84 N CA -0.034 53.028 53.050 0.019 0.000 0.904 84 N CB 0.951 39.454 38.487 0.028 0.000 1.206 84 N HN 0.118 nan 8.380 nan 0.000 0.510 85 G N -0.769 108.042 108.800 0.017 0.000 3.107 85 G HA2 0.758 4.718 3.960 0.001 0.000 0.232 85 G HA3 0.758 4.718 3.960 0.001 0.000 0.232 85 G C 0.149 175.097 174.900 0.080 0.000 1.339 85 G CA -0.181 44.944 45.100 0.041 0.000 1.033 85 G HN 0.373 nan 8.290 nan 0.000 0.567 86 G N -2.708 106.181 108.800 0.147 0.000 2.549 86 G HA2 0.528 4.489 3.960 0.001 0.000 0.404 86 G HA3 0.528 4.489 3.960 0.001 0.000 0.404 86 G C 0.825 175.933 174.900 0.347 0.000 1.292 86 G CA 0.569 45.807 45.100 0.230 0.000 0.935 86 G HN 2.779 nan 8.290 nan 0.000 0.512 87 G N -0.875 108.067 108.800 0.236 0.000 2.498 87 G HA2 0.200 4.160 3.960 0.001 0.000 0.251 87 G HA3 0.200 4.160 3.960 0.001 0.000 0.251 87 G C -0.181 174.605 174.900 -0.190 0.000 1.170 87 G CA 1.044 46.175 45.100 0.050 0.000 0.944 87 G HN 1.676 nan 8.290 nan 0.000 0.567 88 E N 1.339 121.248 120.200 -0.485 0.000 2.314 88 E HA 0.486 4.837 4.350 0.001 0.000 0.272 88 E C -2.459 173.585 176.600 -0.926 0.000 0.884 88 E CA -1.647 54.091 56.400 -1.103 0.000 0.753 88 E CB 2.891 32.022 29.700 -0.950 0.000 1.213 88 E HN 0.497 nan 8.360 nan 0.000 0.432 89 P HA 0.063 nan 4.420 nan 0.000 0.270 89 P C -0.895 176.205 177.300 -0.334 0.000 1.227 89 P CA 0.020 62.810 63.100 -0.516 0.000 0.788 89 P CB 1.029 32.456 31.700 -0.456 0.000 0.926 90 K N -0.525 119.778 120.400 -0.163 0.000 2.444 90 K HA 0.589 4.910 4.320 0.001 0.000 0.252 90 K C 0.264 176.824 176.600 -0.066 0.000 0.993 90 K CA -0.210 56.008 56.287 -0.116 0.000 0.847 90 K CB 1.779 34.234 32.500 -0.075 0.000 1.340 90 K HN 0.805 nan 8.250 nan 0.000 0.446 91 G N 1.295 110.064 108.800 -0.052 0.000 2.509 91 G HA2 -0.370 3.591 3.960 0.001 0.000 0.259 91 G HA3 -0.370 3.591 3.960 0.001 0.000 0.259 91 G C 0.727 175.614 174.900 -0.022 0.000 1.169 91 G CA 0.584 45.672 45.100 -0.020 0.000 0.953 91 G HN 0.799 nan 8.290 nan 0.000 0.563 92 E N 0.311 120.522 120.200 0.018 0.000 2.150 92 E HA 0.059 4.410 4.350 0.001 0.000 0.193 92 E C 2.631 179.193 176.600 -0.064 0.000 0.985 92 E CA 1.184 57.610 56.400 0.043 0.000 0.814 92 E CB -0.005 29.790 29.700 0.159 0.000 0.752 92 E HN 0.467 nan 8.360 nan 0.000 0.466 93 L N 0.544 121.683 121.223 -0.139 0.000 2.046 93 L HA -0.128 4.213 4.340 0.001 0.000 0.208 93 L C 2.554 179.275 176.870 -0.248 0.000 1.077 93 L CA 0.984 55.609 54.840 -0.358 0.000 0.747 93 L CB -0.144 41.784 42.059 -0.219 0.000 0.896 93 L HN 0.255 nan 8.230 nan 0.000 0.432 94 L N -0.252 120.868 121.223 -0.172 0.000 2.093 94 L HA -0.172 4.168 4.340 0.001 0.000 0.208 94 L C 2.456 179.270 176.870 -0.094 0.000 1.085 94 L CA 1.548 56.296 54.840 -0.153 0.000 0.755 94 L CB -0.447 41.507 42.059 -0.175 0.000 0.904 94 L HN 0.166 nan 8.230 nan 0.000 0.435 95 E N 0.008 120.165 120.200 -0.071 0.000 2.204 95 E HA -0.113 4.237 4.350 0.001 0.000 0.194 95 E C 2.215 178.796 176.600 -0.031 0.000 0.989 95 E CA 1.088 57.467 56.400 -0.035 0.000 0.824 95 E CB -0.390 29.303 29.700 -0.011 0.000 0.756 95 E HN 0.630 nan 8.360 nan 0.000 0.477 96 A N 0.958 123.739 122.820 -0.065 0.000 1.930 96 A HA -0.109 4.212 4.320 0.001 0.000 0.217 96 A C 2.309 179.874 177.584 -0.031 0.000 1.175 96 A CA 0.871 52.885 52.037 -0.039 0.000 0.627 96 A CB -0.523 18.411 19.000 -0.110 0.000 0.815 96 A HN 0.171 nan 8.150 nan 0.000 0.443 97 I N -0.559 119.983 120.570 -0.047 0.000 2.252 97 I HA -0.262 3.909 4.170 0.001 0.000 0.245 97 I C 2.480 178.656 176.117 0.098 0.000 1.102 97 I CA 1.473 62.805 61.300 0.053 0.000 1.385 97 I CB -0.227 37.718 38.000 -0.093 0.000 1.064 97 I HN 0.290 nan 8.210 nan 0.000 0.414 98 K N 0.286 120.709 120.400 0.039 0.000 2.026 98 K HA -0.206 4.114 4.320 0.001 0.000 0.208 98 K C 2.306 178.912 176.600 0.009 0.000 1.048 98 K CA 1.217 57.527 56.287 0.039 0.000 0.929 98 K CB -0.267 32.242 32.500 0.015 0.000 0.713 98 K HN 0.180 nan 8.250 nan 0.000 0.439 99 R N 0.960 121.452 120.500 -0.013 0.000 2.103 99 R HA -0.186 4.154 4.340 0.001 0.000 0.242 99 R C 0.958 177.197 176.300 -0.101 0.000 1.142 99 R CA 2.052 58.132 56.100 -0.034 0.000 0.960 99 R CB -0.020 30.273 30.300 -0.011 0.000 0.858 99 R HN 0.226 nan 8.270 nan 0.000 0.439 100 D N -1.672 118.611 120.400 -0.196 0.000 2.338 100 D HA -0.001 4.639 4.640 0.001 0.000 0.208 100 D C 0.778 176.586 176.300 -0.821 0.000 0.997 100 D CA 0.789 54.477 54.000 -0.520 0.000 0.880 100 D CB 0.210 40.587 40.800 -0.706 0.000 0.980 100 D HN 0.236 nan 8.370 nan 0.000 0.509 101 F N -0.820 119.127 119.950 -0.004 0.000 2.746 101 F HA 0.342 4.869 4.527 0.001 0.000 0.320 101 F C 1.842 177.648 175.800 0.010 0.000 1.097 101 F CA 0.056 58.068 58.000 0.021 0.000 1.195 101 F CB 1.311 40.362 39.000 0.085 0.000 1.056 101 F HN 0.029 nan 8.300 nan 0.000 0.562 102 G N 0.777 109.634 108.800 0.095 0.000 2.454 102 G HA2 -0.260 3.701 3.960 0.001 0.000 0.225 102 G HA3 -0.260 3.701 3.960 0.001 0.000 0.225 102 G C 0.332 175.277 174.900 0.076 0.000 1.138 102 G CA 0.265 45.405 45.100 0.066 0.000 0.667 102 G HN 0.840 nan 8.290 nan 0.000 0.512 103 S N -1.818 113.953 115.700 0.118 0.000 2.636 103 S HA 0.594 5.064 4.470 0.001 0.000 0.266 103 S C 0.253 174.940 174.600 0.145 0.000 1.147 103 S CA 0.428 58.691 58.200 0.105 0.000 0.815 103 S CB 0.601 63.842 63.200 0.068 0.000 1.119 103 S HN 1.223 nan 8.310 nan 0.000 0.470 104 F N 1.648 121.593 119.950 -0.008 0.000 2.171 104 F HA 0.014 4.542 4.527 0.001 0.000 0.300 104 F C 1.816 177.611 175.800 -0.009 0.000 1.090 104 F CA 2.151 60.147 58.000 -0.007 0.000 1.293 104 F CB -0.262 38.671 39.000 -0.112 0.000 1.013 104 F HN 0.699 nan 8.300 nan 0.000 0.486 105 D N 0.023 120.418 120.400 -0.009 0.000 2.123 105 D HA -0.140 4.500 4.640 0.001 0.000 0.200 105 D C 2.045 178.225 176.300 -0.200 0.000 0.976 105 D CA 1.029 54.938 54.000 -0.151 0.000 0.831 105 D CB -0.270 40.490 40.800 -0.066 0.000 0.974 105 D HN 0.355 nan 8.370 nan 0.000 0.469 106 K N 0.260 120.611 120.400 -0.081 0.000 2.209 106 K HA -0.117 4.204 4.320 0.001 0.000 0.204 106 K C 1.979 178.523 176.600 -0.093 0.000 1.048 106 K CA 0.403 56.658 56.287 -0.053 0.000 0.940 106 K CB -0.157 32.370 32.500 0.046 0.000 0.729 106 K HN 0.092 nan 8.250 nan 0.000 0.451 107 F N 2.506 122.266 119.950 -0.316 0.000 2.113 107 F HA -0.153 4.374 4.527 0.001 0.000 0.297 107 F C 1.762 177.201 175.800 -0.601 0.000 1.103 107 F CA 1.476 59.130 58.000 -0.577 0.000 1.248 107 F CB -0.062 38.555 39.000 -0.638 0.000 0.999 107 F HN -0.194 nan 8.300 nan 0.000 0.475 108 K N 0.205 119.973 120.400 -1.054 0.000 2.063 108 K HA -0.244 4.077 4.320 0.001 0.000 0.208 108 K C 2.177 178.377 176.600 -0.667 0.000 1.048 108 K CA 1.798 57.339 56.287 -1.243 0.000 0.928 108 K CB -0.455 31.251 32.500 -1.323 0.000 0.713 108 K HN 0.447 nan 8.250 nan 0.000 0.442 109 E N 1.336 121.270 120.200 -0.444 0.000 2.058 109 E HA -0.223 4.128 4.350 0.001 0.000 0.194 109 E C 1.844 178.317 176.600 -0.212 0.000 0.997 109 E CA 1.501 57.747 56.400 -0.256 0.000 0.801 109 E CB 0.176 29.767 29.700 -0.182 0.000 0.746 109 E HN 0.168 nan 8.360 nan 0.000 0.450 110 K N 0.026 120.282 120.400 -0.241 0.000 2.025 110 K HA -0.150 4.171 4.320 0.001 0.000 0.207 110 K C 2.171 178.648 176.600 -0.206 0.000 1.049 110 K CA 1.019 57.200 56.287 -0.176 0.000 0.933 110 K CB -0.173 32.249 32.500 -0.130 0.000 0.714 110 K HN 0.103 nan 8.250 nan 0.000 0.438 111 L N 1.007 122.015 121.223 -0.359 0.000 2.217 111 L HA -0.104 4.237 4.340 0.001 0.000 0.211 111 L C 1.809 178.616 176.870 -0.104 0.000 1.107 111 L CA 1.795 56.496 54.840 -0.231 0.000 0.783 111 L CB -0.444 41.416 42.059 -0.332 0.000 0.919 111 L HN 0.111 nan 8.230 nan 0.000 0.442 112 T N -0.479 114.044 114.554 -0.052 0.000 2.821 112 T HA -0.070 4.281 4.350 0.001 0.000 0.267 112 T C 1.906 176.567 174.700 -0.065 0.000 1.046 112 T CA 1.112 63.204 62.100 -0.014 0.000 1.139 112 T CB -0.331 68.551 68.868 0.023 0.000 0.871 112 T HN 0.490 nan 8.240 nan 0.000 0.454 113 A N 1.511 124.288 122.820 -0.073 0.000 1.898 113 A HA 0.233 4.554 4.320 0.001 0.000 0.216 113 A C 2.651 180.208 177.584 -0.045 0.000 1.181 113 A CA 1.667 53.670 52.037 -0.056 0.000 0.620 113 A CB -1.108 17.862 19.000 -0.050 0.000 0.819 113 A HN 0.482 nan 8.150 nan 0.000 0.442 114 A N -0.275 122.521 122.820 -0.041 0.000 1.902 114 A HA -0.089 4.232 4.320 0.001 0.000 0.217 114 A C 2.453 180.017 177.584 -0.033 0.000 1.181 114 A CA 2.221 54.246 52.037 -0.019 0.000 0.623 114 A CB -0.855 18.144 19.000 -0.001 0.000 0.818 114 A HN 0.480 nan 8.150 nan 0.000 0.443 115 S N -0.394 115.266 115.700 -0.067 0.000 2.355 115 S HA -0.108 4.363 4.470 0.001 0.000 0.222 115 S C 1.877 176.426 174.600 -0.085 0.000 1.031 115 S CA 1.303 59.448 58.200 -0.092 0.000 0.993 115 S CB -0.611 62.497 63.200 -0.153 0.000 0.859 115 S HN 0.317 nan 8.310 nan 0.000 0.453 116 V N 2.006 121.867 119.914 -0.088 0.000 2.332 116 V HA -0.168 3.953 4.120 0.001 0.000 0.248 116 V C 2.552 178.612 176.094 -0.056 0.000 1.055 116 V CA 1.948 64.198 62.300 -0.084 0.000 1.038 116 V CB -1.454 30.321 31.823 -0.080 0.000 0.651 116 V HN 0.621 nan 8.190 nan 0.000 0.450 117 G N -0.047 108.728 108.800 -0.042 0.000 2.559 117 G HA2 -0.032 3.928 3.960 0.001 0.000 0.216 117 G HA3 -0.032 3.928 3.960 0.001 0.000 0.216 117 G C 0.819 175.705 174.900 -0.023 0.000 1.126 117 G CA 0.774 45.858 45.100 -0.027 0.000 0.778 117 G HN 0.582 nan 8.290 nan 0.000 0.543 118 V N -0.854 119.043 119.914 -0.028 0.000 2.555 118 V HA 0.341 4.461 4.120 0.001 0.000 0.286 118 V C -0.235 175.836 176.094 -0.039 0.000 1.044 118 V CA -0.815 61.471 62.300 -0.025 0.000 1.026 118 V CB 1.029 32.839 31.823 -0.021 0.000 0.981 118 V HN 0.297 nan 8.190 nan 0.000 0.480 119 Q N 5.153 124.932 119.800 -0.035 0.000 2.369 119 Q HA 0.534 4.874 4.340 0.001 0.000 0.247 119 Q C 0.772 176.727 176.000 -0.075 0.000 1.083 119 Q CA 0.584 56.361 55.803 -0.043 0.000 0.905 119 Q CB 0.864 29.584 28.738 -0.029 0.000 1.305 119 Q HN 1.467 nan 8.270 nan 0.000 0.465 120 G N 2.145 110.884 108.800 -0.101 0.000 2.508 120 G HA2 -0.217 3.744 3.960 0.001 0.000 0.220 120 G HA3 -0.217 3.744 3.960 0.001 0.000 0.220 120 G C -0.557 174.186 174.900 -0.263 0.000 1.287 120 G CA -0.658 44.340 45.100 -0.170 0.000 0.916 120 G HN 0.506 nan 8.290 nan 0.000 0.574 121 S N 0.457 115.876 115.700 -0.468 0.000 2.584 121 S HA 0.768 5.239 4.470 0.001 0.000 0.273 121 S C 0.712 175.026 174.600 -0.477 0.000 1.311 121 S CA 0.812 58.511 58.200 -0.835 0.000 1.034 121 S CB 1.149 63.214 63.200 -1.891 0.000 0.939 121 S HN 2.219 nan 8.310 nan 0.000 0.513 122 G N 0.618 109.261 108.800 -0.262 0.000 2.321 122 G HA2 0.480 4.440 3.960 0.001 0.000 0.296 122 G HA3 0.480 4.440 3.960 0.001 0.000 0.296 122 G C -2.642 172.299 174.900 0.067 0.000 1.287 122 G CA -0.893 44.274 45.100 0.111 0.000 0.846 122 G HN 0.557 nan 8.290 nan 0.000 0.508 123 W N -0.807 120.505 121.300 0.020 0.000 3.127 123 W HA 0.652 5.312 4.660 0.001 0.000 0.330 123 W C 0.242 176.649 176.519 -0.187 0.000 1.187 123 W CA -0.195 57.053 57.345 -0.161 0.000 1.198 123 W CB 2.437 31.773 29.460 -0.208 0.000 1.408 123 W HN 0.929 nan 8.180 nan 0.000 0.529 124 G N 0.813 109.548 108.800 -0.108 0.000 2.388 124 G HA2 0.656 4.616 3.960 0.001 0.000 0.330 124 G HA3 0.656 4.616 3.960 0.001 0.000 0.330 124 G C -2.150 172.612 174.900 -0.230 0.000 1.142 124 G CA -0.521 44.533 45.100 -0.077 0.000 0.908 124 G HN 0.441 nan 8.290 nan 0.000 0.473 125 W N 0.792 122.153 121.300 0.102 0.000 2.915 125 W HA 0.516 5.177 4.660 0.001 0.000 0.337 125 W C -0.689 175.916 176.519 0.143 0.000 1.102 125 W CA -0.866 56.544 57.345 0.109 0.000 1.224 125 W CB 2.452 31.958 29.460 0.076 0.000 1.416 125 W HN 0.459 nan 8.180 nan 0.000 0.503 126 L N 3.312 124.795 121.223 0.434 0.000 2.264 126 L HA 0.904 5.244 4.340 0.001 0.000 0.289 126 L C -0.014 177.112 176.870 0.427 0.000 1.044 126 L CA 0.128 55.227 54.840 0.431 0.000 0.807 126 L CB 0.432 42.775 42.059 0.473 0.000 1.192 126 L HN 0.439 nan 8.230 nan 0.000 0.425 127 G N 3.342 112.363 108.800 0.368 0.000 2.630 127 G HA2 0.497 4.457 3.960 0.001 0.000 0.296 127 G HA3 0.497 4.457 3.960 0.001 0.000 0.296 127 G C -1.903 173.206 174.900 0.349 0.000 1.285 127 G CA -0.550 44.735 45.100 0.308 0.000 0.958 127 G HN 0.460 nan 8.290 nan 0.000 0.479 128 F N 1.607 121.670 119.950 0.188 0.000 2.426 128 F HA 0.492 5.020 4.527 0.001 0.000 0.348 128 F C -0.097 175.790 175.800 0.145 0.000 1.124 128 F CA -1.453 56.667 58.000 0.200 0.000 1.008 128 F CB 1.792 40.910 39.000 0.196 0.000 1.139 128 F HN 0.331 nan 8.300 nan 0.000 0.452 129 N N 6.143 124.470 118.700 -0.621 0.000 2.500 129 N HA 0.087 4.827 4.740 0.001 0.000 0.236 129 N C 0.639 175.696 175.510 -0.754 0.000 1.022 129 N CA 0.062 52.846 53.050 -0.443 0.000 0.935 129 N CB 0.993 39.371 38.487 -0.181 0.000 1.147 129 N HN 0.854 nan 8.380 nan 0.000 0.512 130 K N 2.239 122.397 120.400 -0.405 0.000 2.365 130 K HA -0.056 4.265 4.320 0.001 0.000 0.199 130 K C 1.325 177.859 176.600 -0.110 0.000 1.045 130 K CA 0.738 56.955 56.287 -0.118 0.000 0.962 130 K CB 0.284 32.869 32.500 0.141 0.000 0.759 130 K HN 0.605 nan 8.250 nan 0.000 0.469 131 E N 0.340 120.450 120.200 -0.151 0.000 2.216 131 E HA -0.130 4.220 4.350 0.001 0.000 0.192 131 E C 1.332 177.822 176.600 -0.183 0.000 0.988 131 E CA 0.712 57.037 56.400 -0.125 0.000 0.834 131 E CB 0.307 29.943 29.700 -0.107 0.000 0.772 131 E HN 0.205 nan 8.360 nan 0.000 0.479 132 R N -1.204 119.108 120.500 -0.314 0.000 2.404 132 R HA 0.173 4.513 4.340 0.001 0.000 0.237 132 R C 0.778 176.866 176.300 -0.354 0.000 0.907 132 R CA 0.484 56.338 56.100 -0.410 0.000 1.063 132 R CB 1.145 30.983 30.300 -0.769 0.000 1.134 132 R HN 0.226 nan 8.270 nan 0.000 0.529 133 G N 2.200 110.823 108.800 -0.294 0.000 2.160 133 G HA2 -0.299 3.662 3.960 0.001 0.000 0.244 133 G HA3 -0.299 3.662 3.960 0.001 0.000 0.244 133 G C -0.216 174.697 174.900 0.021 0.000 1.022 133 G CA 0.762 45.824 45.100 -0.064 0.000 0.741 133 G HN 0.702 nan 8.290 nan 0.000 0.508 134 H N -2.776 116.122 119.070 -0.287 0.000 3.008 134 H HA 0.719 5.276 4.556 0.001 0.000 0.354 134 H C -0.379 174.865 175.328 -0.141 0.000 1.252 134 H CA -1.653 54.333 56.048 -0.102 0.000 1.117 134 H CB 1.256 30.957 29.762 -0.102 0.000 1.857 134 H HN 0.131 nan 8.280 nan 0.000 0.547 135 L N 1.373 122.682 121.223 0.143 0.000 2.418 135 L HA 0.312 4.653 4.340 0.001 0.000 0.265 135 L C -0.127 176.773 176.870 0.050 0.000 1.143 135 L CA -0.141 54.819 54.840 0.200 0.000 0.809 135 L CB 1.402 43.639 42.059 0.296 0.000 1.124 135 L HN 0.665 nan 8.230 nan 0.000 0.456 136 Q N 1.879 121.826 119.800 0.245 0.000 2.320 136 Q HA 0.461 4.801 4.340 0.001 0.000 0.272 136 Q C -1.560 174.649 176.000 0.348 0.000 1.023 136 Q CA -0.588 55.346 55.803 0.218 0.000 0.855 136 Q CB 2.498 31.298 28.738 0.103 0.000 1.367 136 Q HN 0.525 nan 8.270 nan 0.000 0.406 137 I N 2.346 123.133 120.570 0.363 0.000 2.472 137 I HA 0.682 4.852 4.170 0.001 0.000 0.290 137 I C -0.127 176.117 176.117 0.212 0.000 1.016 137 I CA -0.226 61.237 61.300 0.272 0.000 1.348 137 I CB 1.566 39.681 38.000 0.192 0.000 1.417 137 I HN 0.688 nan 8.210 nan 0.000 0.521 138 A N 4.689 127.645 122.820 0.227 0.000 2.515 138 A HA 0.937 5.258 4.320 0.001 0.000 0.296 138 A C -1.177 176.545 177.584 0.229 0.000 1.094 138 A CA -0.620 51.535 52.037 0.195 0.000 0.718 138 A CB 1.704 20.813 19.000 0.181 0.000 1.307 138 A HN 0.754 nan 8.150 nan 0.000 0.408 139 A N -0.092 122.840 122.820 0.187 0.000 2.350 139 A HA 0.694 5.015 4.320 0.001 0.000 0.324 139 A C -0.590 177.126 177.584 0.219 0.000 1.118 139 A CA -0.415 51.737 52.037 0.191 0.000 0.783 139 A CB 0.773 19.840 19.000 0.111 0.000 1.236 139 A HN 1.233 nan 8.150 nan 0.000 0.457 140 C N 2.696 122.168 119.300 0.285 0.000 2.634 140 C HA 0.796 5.257 4.460 0.001 0.000 0.313 140 C C -2.428 172.707 174.990 0.241 0.000 1.198 140 C CA -0.955 58.212 59.018 0.249 0.000 1.605 140 C CB 1.867 29.777 27.740 0.282 0.000 2.196 140 C HN 0.763 nan 8.230 nan 0.000 0.486 141 P HA 0.258 nan 4.420 nan 0.000 0.281 141 P C -0.119 177.331 177.300 0.250 0.000 1.249 141 P CA 0.378 63.569 63.100 0.151 0.000 0.810 141 P CB 0.689 32.443 31.700 0.091 0.000 1.008 142 N N 1.132 119.970 118.700 0.230 0.000 1.156 142 N HA -0.225 4.516 4.740 0.001 0.000 0.125 142 N C 0.625 176.610 175.510 0.792 0.000 0.726 142 N CA 1.120 54.451 53.050 0.469 0.000 0.887 142 N CB -1.320 37.410 38.487 0.405 0.000 1.163 142 N HN 0.577 nan 8.380 nan 0.000 0.564 143 Q N 1.574 121.734 119.800 0.601 0.000 2.201 143 Q HA 0.235 4.575 4.340 0.001 0.000 0.236 143 Q C -0.984 175.055 176.000 0.065 0.000 0.857 143 Q CA 0.010 55.945 55.803 0.221 0.000 1.025 143 Q CB -0.273 28.270 28.738 -0.326 0.000 1.124 143 Q HN 0.388 nan 8.270 nan 0.000 0.473 144 D N 3.001 123.491 120.400 0.149 0.000 2.371 144 D HA 0.132 4.772 4.640 0.001 0.000 0.256 144 D C -2.200 174.063 176.300 -0.061 0.000 1.193 144 D CA -1.352 52.676 54.000 0.047 0.000 0.881 144 D CB 0.854 41.702 40.800 0.079 0.000 1.143 144 D HN 0.048 nan 8.370 nan 0.000 0.473 145 P HA 0.038 nan 4.420 nan 0.000 0.274 145 P C 0.677 177.772 177.300 -0.342 0.000 1.231 145 P CA -0.620 62.300 63.100 -0.301 0.000 0.790 145 P CB 0.883 32.418 31.700 -0.275 0.000 0.951 146 L N 2.388 123.241 121.223 -0.618 0.000 2.023 146 L HA -0.137 4.203 4.340 0.001 0.000 0.205 146 L C 2.446 179.113 176.870 -0.338 0.000 1.073 146 L CA 1.943 56.446 54.840 -0.563 0.000 0.745 146 L CB -1.113 40.370 42.059 -0.960 0.000 0.900 146 L HN 0.387 nan 8.230 nan 0.000 0.435 147 Q N -1.051 118.548 119.800 -0.335 0.000 2.084 147 Q HA -0.145 4.196 4.340 0.001 0.000 0.202 147 Q C 1.961 177.877 176.000 -0.141 0.000 0.978 147 Q CA 1.526 57.210 55.803 -0.198 0.000 0.844 147 Q CB -0.379 28.247 28.738 -0.188 0.000 0.898 147 Q HN 0.651 nan 8.270 nan 0.000 0.426 148 G N -0.624 108.086 108.800 -0.150 0.000 2.421 148 G HA2 -0.215 3.745 3.960 0.001 0.000 0.217 148 G HA3 -0.215 3.745 3.960 0.001 0.000 0.217 148 G C 1.413 176.265 174.900 -0.079 0.000 1.143 148 G CA 1.298 46.336 45.100 -0.104 0.000 0.784 148 G HN 0.536 nan 8.290 nan 0.000 0.541 149 T N -3.917 110.587 114.554 -0.083 0.000 3.044 149 T HA 0.113 4.463 4.350 0.001 0.000 0.255 149 T C 2.058 176.733 174.700 -0.040 0.000 1.073 149 T CA 1.593 63.664 62.100 -0.048 0.000 1.125 149 T CB 0.267 69.114 68.868 -0.035 0.000 0.908 149 T HN 0.052 nan 8.240 nan 0.000 0.480 150 T N -0.270 114.248 114.554 -0.060 0.000 2.964 150 T HA 0.481 4.831 4.350 0.001 0.000 0.249 150 T C 1.651 176.326 174.700 -0.042 0.000 1.000 150 T CA 0.483 62.557 62.100 -0.042 0.000 0.992 150 T CB 0.150 68.990 68.868 -0.047 0.000 1.087 150 T HN 0.634 nan 8.240 nan 0.000 0.489 151 G N 1.694 110.458 108.800 -0.059 0.000 2.234 151 G HA2 -0.228 3.732 3.960 0.001 0.000 0.260 151 G HA3 -0.228 3.732 3.960 0.001 0.000 0.260 151 G C 0.117 174.991 174.900 -0.044 0.000 0.987 151 G CA 0.079 45.149 45.100 -0.049 0.000 0.625 151 G HN 0.499 nan 8.290 nan 0.000 0.532 152 L N 0.771 121.965 121.223 -0.048 0.000 2.417 152 L HA 0.535 4.875 4.340 0.001 0.000 0.268 152 L C 0.784 177.636 176.870 -0.031 0.000 1.158 152 L CA -0.854 53.975 54.840 -0.018 0.000 0.819 152 L CB 0.822 42.885 42.059 0.007 0.000 1.112 152 L HN 0.060 nan 8.230 nan 0.000 0.458 153 I N 4.441 125.048 120.570 0.062 0.000 2.371 153 I HA 0.187 4.357 4.170 0.001 0.000 0.290 153 I C -1.924 174.226 176.117 0.055 0.000 1.028 153 I CA -1.605 59.726 61.300 0.052 0.000 1.345 153 I CB 0.711 38.802 38.000 0.151 0.000 1.407 153 I HN 0.353 nan 8.210 nan 0.000 0.501 154 P HA 0.138 nan 4.420 nan 0.000 0.276 154 P C -0.054 177.342 177.300 0.161 0.000 1.243 154 P CA 0.043 63.104 63.100 -0.064 0.000 0.768 154 P CB 1.333 32.687 31.700 -0.577 0.000 0.856 155 L N 2.463 123.873 121.223 0.313 0.000 2.515 155 L HA 0.316 4.657 4.340 0.001 0.000 0.202 155 L C 0.690 177.742 176.870 0.303 0.000 1.056 155 L CA 0.252 55.269 54.840 0.294 0.000 0.847 155 L CB -0.001 42.247 42.059 0.315 0.000 1.131 155 L HN 0.264 nan 8.230 nan 0.000 0.484 156 L N 0.432 121.864 121.223 0.349 0.000 2.438 156 L HA 0.840 5.180 4.340 0.001 0.000 0.270 156 L C -0.692 176.250 176.870 0.121 0.000 0.972 156 L CA -0.237 54.718 54.840 0.192 0.000 0.831 156 L CB 1.742 43.884 42.059 0.138 0.000 1.273 156 L HN -0.030 nan 8.230 nan 0.000 0.405 157 G N 4.729 113.427 108.800 -0.170 0.000 2.574 157 G HA2 0.723 4.683 3.960 0.001 0.000 0.299 157 G HA3 0.723 4.683 3.960 0.001 0.000 0.299 157 G C -1.573 173.105 174.900 -0.370 0.000 1.298 157 G CA -0.586 44.026 45.100 -0.813 0.000 0.952 157 G HN 0.598 nan 8.290 nan 0.000 0.477 158 I N 1.355 121.681 120.570 -0.408 0.000 2.439 158 I HA 0.194 4.365 4.170 0.001 0.000 0.285 158 I C -1.119 174.645 176.117 -0.589 0.000 1.021 158 I CA -0.755 60.351 61.300 -0.323 0.000 1.091 158 I CB 2.126 39.905 38.000 -0.368 0.000 1.242 158 I HN 0.327 nan 8.210 nan 0.000 0.439 159 D N 5.997 125.706 120.400 -1.151 0.000 2.343 159 D HA 0.174 4.815 4.640 0.001 0.000 0.255 159 D C 0.549 176.466 176.300 -0.638 0.000 1.187 159 D CA -0.024 52.968 54.000 -1.679 0.000 0.875 159 D CB 1.561 41.171 40.800 -1.982 0.000 1.136 159 D HN 0.341 nan 8.370 nan 0.000 0.469 160 V N 1.347 120.963 119.914 -0.496 0.000 3.176 160 V HA 0.340 4.461 4.120 0.001 0.000 0.332 160 V C 0.327 176.379 176.094 -0.070 0.000 1.414 160 V CA -1.058 61.172 62.300 -0.117 0.000 1.133 160 V CB -1.183 30.599 31.823 -0.068 0.000 1.088 160 V HN 0.296 nan 8.190 nan 0.000 0.473 161 W N 1.762 122.748 121.300 -0.524 0.000 2.187 161 W HA 0.254 4.914 4.660 0.001 0.000 0.348 161 W C 1.593 177.748 176.519 -0.605 0.000 1.282 161 W CA 0.266 57.277 57.345 -0.557 0.000 1.271 161 W CB 0.355 29.275 29.460 -0.900 0.000 1.170 161 W HN 0.247 nan 8.180 nan 0.000 0.583 162 E N 0.314 120.303 120.200 -0.352 0.000 2.208 162 E HA -0.228 4.123 4.350 0.001 0.000 0.193 162 E C 1.940 178.227 176.600 -0.522 0.000 0.988 162 E CA 1.250 57.290 56.400 -0.599 0.000 0.828 162 E CB -0.272 29.213 29.700 -0.359 0.000 0.763 162 E HN 0.644 nan 8.360 nan 0.000 0.478 163 H N -0.467 118.447 119.070 -0.260 0.000 2.518 163 H HA 0.105 4.661 4.556 0.001 0.000 0.289 163 H C 1.695 176.758 175.328 -0.442 0.000 1.051 163 H CA 0.814 56.679 56.048 -0.305 0.000 1.280 163 H CB 0.014 29.528 29.762 -0.414 0.000 1.380 163 H HN 0.105 nan 8.280 nan 0.000 0.566 164 A N 0.786 123.338 122.820 -0.447 0.000 2.123 164 A HA 0.004 4.325 4.320 0.001 0.000 0.214 164 A C 1.392 178.752 177.584 -0.373 0.000 1.152 164 A CA 0.645 52.452 52.037 -0.384 0.000 0.728 164 A CB -0.432 18.355 19.000 -0.354 0.000 0.814 164 A HN 0.728 nan 8.150 nan 0.000 0.464 165 Y N -7.284 112.774 120.300 -0.402 0.000 2.491 165 Y HA 0.347 4.897 4.550 0.001 0.000 0.276 165 Y C 1.542 177.421 175.900 -0.035 0.000 1.041 165 Y CA -0.554 57.354 58.100 -0.320 0.000 1.191 165 Y CB -0.235 37.786 38.460 -0.731 0.000 1.365 165 Y HN 0.004 nan 8.280 nan 0.000 0.566 166 Y N 1.787 121.804 120.300 -0.472 0.000 2.224 166 Y HA -0.128 4.422 4.550 0.001 0.000 0.289 166 Y C 1.987 177.838 175.900 -0.083 0.000 1.146 166 Y CA 2.114 60.062 58.100 -0.253 0.000 1.182 166 Y CB -0.105 38.170 38.460 -0.309 0.000 0.983 166 Y HN 0.203 nan 8.280 nan 0.000 0.524 167 L N -0.490 120.755 121.223 0.038 0.000 2.201 167 L HA -0.230 4.110 4.340 0.001 0.000 0.212 167 L C 2.433 179.257 176.870 -0.076 0.000 1.105 167 L CA 1.538 56.386 54.840 0.012 0.000 0.775 167 L CB -0.364 41.708 42.059 0.022 0.000 0.913 167 L HN 0.313 nan 8.230 nan 0.000 0.440 168 Q N -0.888 118.840 119.800 -0.121 0.000 2.141 168 Q HA -0.069 4.271 4.340 0.001 0.000 0.194 168 Q C 1.455 177.211 176.000 -0.407 0.000 0.975 168 Q CA 0.837 56.464 55.803 -0.294 0.000 0.834 168 Q CB 0.129 28.660 28.738 -0.344 0.000 0.916 168 Q HN 0.442 nan 8.270 nan 0.000 0.484 169 Y N 0.547 120.856 120.300 0.015 0.000 2.468 169 Y HA 0.173 4.723 4.550 0.001 0.000 0.268 169 Y C 0.458 176.303 175.900 -0.093 0.000 1.177 169 Y CA -0.337 57.774 58.100 0.018 0.000 1.265 169 Y CB 0.487 39.013 38.460 0.111 0.000 1.103 169 Y HN 0.083 nan 8.280 nan 0.000 0.522 170 K N 0.520 120.787 120.400 -0.222 0.000 2.020 170 K HA -0.343 3.977 4.320 0.001 0.000 0.142 170 K C 0.969 177.228 176.600 -0.569 0.000 1.458 170 K CA 1.860 57.709 56.287 -0.729 0.000 0.544 170 K CB -1.225 31.033 32.500 -0.403 0.000 0.566 170 K HN 0.470 nan 8.250 nan 0.000 0.927 171 N N 0.853 119.374 118.700 -0.298 0.000 2.571 171 N HA -0.045 4.696 4.740 0.001 0.000 0.189 171 N C -0.222 175.345 175.510 0.094 0.000 1.154 171 N CA 0.757 53.850 53.050 0.071 0.000 0.907 171 N CB 0.123 38.674 38.487 0.106 0.000 0.977 171 N HN 0.141 nan 8.380 nan 0.000 0.449 172 V N 2.043 121.992 119.914 0.058 0.000 2.221 172 V HA 0.184 4.305 4.120 0.001 0.000 0.258 172 V C 1.697 177.732 176.094 -0.100 0.000 1.179 172 V CA -0.506 61.800 62.300 0.009 0.000 1.022 172 V CB 0.319 32.167 31.823 0.041 0.000 1.228 172 V HN 0.231 nan 8.190 nan 0.000 0.487 173 R N 4.385 124.744 120.500 -0.235 0.000 2.096 173 R HA -0.103 4.238 4.340 0.001 0.000 0.235 173 R C -0.612 175.499 176.300 -0.315 0.000 1.127 173 R CA 1.624 57.398 56.100 -0.543 0.000 0.968 173 R CB -0.596 29.426 30.300 -0.463 0.000 0.861 173 R HN 0.499 nan 8.270 nan 0.000 0.440 174 P HA -0.116 nan 4.420 nan 0.000 0.219 174 P C 0.197 177.390 177.300 -0.177 0.000 1.146 174 P CA 1.292 64.299 63.100 -0.153 0.000 0.808 174 P CB 0.008 31.653 31.700 -0.092 0.000 0.779 175 D N -2.268 118.019 120.400 -0.189 0.000 2.162 175 D HA -0.133 4.508 4.640 0.001 0.000 0.203 175 D C 1.823 177.768 176.300 -0.591 0.000 0.967 175 D CA 0.822 54.694 54.000 -0.214 0.000 0.840 175 D CB -0.919 39.884 40.800 0.004 0.000 0.972 175 D HN 0.240 nan 8.370 nan 0.000 0.482 176 Y N 1.077 120.780 120.300 -0.994 0.000 2.128 176 Y HA -0.214 4.336 4.550 0.001 0.000 0.284 176 Y C 2.062 177.642 175.900 -0.532 0.000 1.154 176 Y CA 1.280 58.733 58.100 -1.079 0.000 1.149 176 Y CB -0.211 37.826 38.460 -0.705 0.000 0.976 176 Y HN -0.108 nan 8.280 nan 0.000 0.505 177 L N 0.620 121.493 121.223 -0.582 0.000 2.046 177 L HA -0.227 4.114 4.340 0.001 0.000 0.208 177 L C 2.472 179.187 176.870 -0.258 0.000 1.077 177 L CA 1.721 56.244 54.840 -0.528 0.000 0.747 177 L CB -0.444 41.435 42.059 -0.299 0.000 0.896 177 L HN 0.147 nan 8.230 nan 0.000 0.432 178 K N -0.492 119.833 120.400 -0.125 0.000 2.063 178 K HA -0.185 4.136 4.320 0.001 0.000 0.208 178 K C 2.177 178.776 176.600 -0.002 0.000 1.048 178 K CA 1.387 57.690 56.287 0.027 0.000 0.928 178 K CB -0.312 32.188 32.500 0.001 0.000 0.713 178 K HN 0.337 nan 8.250 nan 0.000 0.442 179 A N 1.321 124.067 122.820 -0.124 0.000 1.902 179 A HA -0.158 4.163 4.320 0.001 0.000 0.217 179 A C 2.125 179.623 177.584 -0.144 0.000 1.181 179 A CA 1.177 53.189 52.037 -0.041 0.000 0.623 179 A CB -0.476 18.563 19.000 0.065 0.000 0.818 179 A HN 0.283 nan 8.150 nan 0.000 0.443 180 I N -1.790 118.583 120.570 -0.328 0.000 2.361 180 I HA -0.236 3.934 4.170 0.001 0.000 0.251 180 I C 1.989 177.898 176.117 -0.347 0.000 1.133 180 I CA 1.218 62.270 61.300 -0.413 0.000 1.413 180 I CB -0.127 37.428 38.000 -0.742 0.000 1.073 180 I HN 0.576 nan 8.210 nan 0.000 0.424 181 W N 0.786 121.978 121.300 -0.179 0.000 2.468 181 W HA -0.147 4.514 4.660 0.001 0.000 0.262 181 W C 2.108 178.595 176.519 -0.053 0.000 1.241 181 W CA 0.372 57.678 57.345 -0.065 0.000 1.232 181 W CB -0.503 28.956 29.460 -0.002 0.000 1.124 181 W HN 0.178 nan 8.180 nan 0.000 0.597 182 N N -0.157 118.526 118.700 -0.027 0.000 2.409 182 N HA -0.073 4.668 4.740 0.001 0.000 0.179 182 N C 1.283 176.677 175.510 -0.194 0.000 1.032 182 N CA 1.462 54.400 53.050 -0.186 0.000 0.898 182 N CB -0.166 37.941 38.487 -0.634 0.000 0.971 182 N HN 0.170 nan 8.380 nan 0.000 0.441 183 V N -1.172 118.631 119.914 -0.185 0.000 3.214 183 V HA 0.375 4.495 4.120 0.001 0.000 0.330 183 V C 0.678 176.671 176.094 -0.169 0.000 1.403 183 V CA -0.352 61.862 62.300 -0.144 0.000 1.143 183 V CB -0.214 31.534 31.823 -0.124 0.000 1.098 183 V HN -0.028 nan 8.190 nan 0.000 0.463 184 I N 2.806 123.263 120.570 -0.189 0.000 2.452 184 I HA 0.169 4.339 4.170 0.001 0.000 0.287 184 I C 0.544 176.430 176.117 -0.386 0.000 1.079 184 I CA 0.147 61.226 61.300 -0.368 0.000 1.387 184 I CB 0.560 38.217 38.000 -0.572 0.000 1.404 184 I HN 0.165 nan 8.210 nan 0.000 0.522 185 N N 6.842 125.368 118.700 -0.291 0.000 2.671 185 N HA -0.001 4.739 4.740 0.001 0.000 0.274 185 N C 0.574 176.002 175.510 -0.138 0.000 1.188 185 N CA 0.068 53.036 53.050 -0.138 0.000 1.065 185 N CB 0.066 38.524 38.487 -0.048 0.000 1.415 185 N HN 0.483 nan 8.380 nan 0.000 0.511 186 W N 1.070 122.419 121.300 0.082 0.000 2.364 186 W HA -0.098 4.563 4.660 0.001 0.000 0.281 186 W C 2.084 178.643 176.519 0.067 0.000 1.219 186 W CA 0.185 57.582 57.345 0.086 0.000 1.220 186 W CB 0.220 29.719 29.460 0.065 0.000 1.127 186 W HN 0.530 nan 8.180 nan 0.000 0.556 187 E N 0.759 121.096 120.200 0.229 0.000 2.153 187 E HA -0.251 4.099 4.350 0.001 0.000 0.194 187 E C 1.822 178.502 176.600 0.133 0.000 0.988 187 E CA 1.160 57.656 56.400 0.159 0.000 0.811 187 E CB -0.533 29.238 29.700 0.117 0.000 0.746 187 E HN 0.387 nan 8.360 nan 0.000 0.466 188 N N 0.644 119.410 118.700 0.111 0.000 2.290 188 N HA -0.118 4.622 4.740 0.001 0.000 0.179 188 N C 2.220 177.803 175.510 0.121 0.000 1.016 188 N CA 1.398 54.506 53.050 0.097 0.000 0.871 188 N CB 0.194 38.724 38.487 0.072 0.000 0.987 188 N HN 0.183 nan 8.380 nan 0.000 0.431 189 V N -0.493 119.507 119.914 0.143 0.000 2.453 189 V HA -0.062 4.058 4.120 0.001 0.000 0.247 189 V C 2.122 178.358 176.094 0.237 0.000 1.048 189 V CA 1.853 64.269 62.300 0.192 0.000 1.049 189 V CB -1.230 30.718 31.823 0.210 0.000 0.672 189 V HN 0.137 nan 8.190 nan 0.000 0.457 190 T N 0.989 115.689 114.554 0.244 0.000 2.665 190 T HA -0.242 4.108 4.350 0.001 0.000 0.268 190 T C 1.772 176.588 174.700 0.194 0.000 1.035 190 T CA 2.486 64.715 62.100 0.215 0.000 1.151 190 T CB -0.433 68.539 68.868 0.173 0.000 0.862 190 T HN 0.741 nan 8.240 nan 0.000 0.438 191 E N 0.676 120.962 120.200 0.142 0.000 2.072 191 E HA -0.082 4.269 4.350 0.001 0.000 0.191 191 E C 2.600 179.250 176.600 0.084 0.000 0.985 191 E CA 0.710 57.169 56.400 0.097 0.000 0.801 191 E CB -0.147 29.600 29.700 0.077 0.000 0.750 191 E HN 0.403 nan 8.360 nan 0.000 0.452 192 R N 0.041 120.607 120.500 0.110 0.000 2.091 192 R HA -0.199 4.141 4.340 0.001 0.000 0.238 192 R C 2.288 178.640 176.300 0.086 0.000 1.136 192 R CA 1.622 57.780 56.100 0.097 0.000 0.959 192 R CB -0.455 29.925 30.300 0.133 0.000 0.856 192 R HN 0.318 nan 8.270 nan 0.000 0.437 193 Y N 0.835 121.130 120.300 -0.009 0.000 2.145 193 Y HA -0.232 4.319 4.550 0.001 0.000 0.286 193 Y C 2.394 178.193 175.900 -0.168 0.000 1.145 193 Y CA 1.622 59.662 58.100 -0.100 0.000 1.148 193 Y CB -0.057 38.383 38.460 -0.033 0.000 0.981 193 Y HN -0.031 nan 8.280 nan 0.000 0.507 194 M N -0.486 119.062 119.600 -0.086 0.000 2.202 194 M HA -0.226 4.254 4.480 0.001 0.000 0.262 194 M C 2.210 178.383 176.300 -0.210 0.000 1.063 194 M CA 1.624 56.823 55.300 -0.169 0.000 1.097 194 M CB -0.239 32.352 32.600 -0.015 0.000 1.382 194 M HN 0.480 nan 8.290 nan 0.000 0.413 195 A N -1.030 121.699 122.820 -0.152 0.000 2.167 195 A HA -0.096 4.225 4.320 0.001 0.000 0.214 195 A C 2.042 179.513 177.584 -0.188 0.000 1.151 195 A CA 0.925 52.885 52.037 -0.129 0.000 0.735 195 A CB -0.887 18.074 19.000 -0.064 0.000 0.802 195 A HN 0.670 nan 8.150 nan 0.000 0.467 196 C N -0.423 118.699 119.300 -0.297 0.000 2.446 196 C HA 0.040 4.500 4.460 0.001 0.000 0.279 196 C C 2.317 177.060 174.990 -0.411 0.000 1.366 196 C CA 0.654 59.459 59.018 -0.354 0.000 1.763 196 C CB -0.974 26.566 27.740 -0.333 0.000 1.929 196 C HN 0.558 nan 8.230 nan 0.000 0.509 197 K N 1.326 121.448 120.400 -0.464 0.000 2.365 197 K HA -0.050 4.271 4.320 0.001 0.000 0.199 197 K C 1.270 177.765 176.600 -0.175 0.000 1.045 197 K CA 0.434 56.508 56.287 -0.355 0.000 0.962 197 K CB 0.055 32.295 32.500 -0.433 0.000 0.759 197 K HN 0.602 nan 8.250 nan 0.000 0.469 198 K N 0.000 120.308 120.400 -0.153 0.000 2.780 198 K HA 0.000 4.321 4.320 0.001 0.000 0.191 198 K CA 0.000 56.233 56.287 -0.089 0.000 0.838 198 K CB 0.000 32.452 32.500 -0.080 0.000 1.064 198 K HN 0.000 nan 8.250 nan 0.000 0.543