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 1kqn_1_C DATA FIRST_RESID 6 DATA SEQUENCE KTEVVLLACG SFNPITNMHL RLFELAKDYM NGTGRYTVVK GIISPVGDAY DATA SEQUENCE KKKGLIPAYH RVIMAELATK NSKWVEVDTW ESLQKEWKET LKVLRHHQEK DATA SEQUENCE LEAXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXVPKVKLLC DATA SEQUENCE GADLLESFAV PNLWKSEDIT QIVANYGLIC VTRAGNDAQK FIYESDVLWK DATA SEQUENCE HRSNIHVVNE WIANDISSTK IRRALRRGQS IRYLVPDLVQ EYIEKHNLYS DATA SEQUENCE SESEDRNAGV ILAPLQRNTA VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 6 K HA 0.000 nan 4.320 nan 0.000 0.191 6 K C 0.000 176.589 176.600 -0.018 0.000 0.988 6 K CA 0.000 56.248 56.287 -0.065 0.000 0.838 6 K CB 0.000 32.474 32.500 -0.043 0.000 1.064 7 T N 2.732 117.281 114.554 -0.008 0.000 2.834 7 T HA 0.081 4.430 4.350 -0.001 0.000 0.298 7 T C -0.064 174.737 174.700 0.169 0.000 0.966 7 T CA 0.019 62.180 62.100 0.102 0.000 1.141 7 T CB 0.437 69.423 68.868 0.197 0.000 0.905 7 T HN 0.320 nan 8.240 nan 0.000 0.535 8 E N 1.478 121.745 120.200 0.112 0.000 2.366 8 E HA 0.455 4.804 4.350 -0.001 0.000 0.266 8 E C -0.566 176.100 176.600 0.111 0.000 1.051 8 E CA -0.493 55.966 56.400 0.099 0.000 0.884 8 E CB 1.508 31.247 29.700 0.066 0.000 1.006 8 E HN 0.282 nan 8.360 nan 0.000 0.417 9 V N 3.031 122.999 119.914 0.090 0.000 2.841 9 V HA 0.385 4.505 4.120 -0.001 0.000 0.310 9 V C -1.313 174.834 176.094 0.087 0.000 1.090 9 V CA -0.665 61.674 62.300 0.064 0.000 0.930 9 V CB 2.205 34.013 31.823 -0.024 0.000 1.014 9 V HN 0.383 nan 8.190 nan 0.000 0.425 10 V N 7.257 127.228 119.914 0.096 0.000 2.409 10 V HA 0.493 4.612 4.120 -0.001 0.000 0.291 10 V C -0.178 175.990 176.094 0.125 0.000 1.020 10 V CA -0.543 61.835 62.300 0.130 0.000 0.848 10 V CB 1.616 33.505 31.823 0.110 0.000 0.990 10 V HN 0.753 nan 8.190 nan 0.000 0.430 11 L N 5.996 127.338 121.223 0.197 0.000 2.265 11 L HA 0.494 4.833 4.340 -0.001 0.000 0.288 11 L C -0.520 176.445 176.870 0.159 0.000 1.058 11 L CA -0.384 54.553 54.840 0.162 0.000 0.809 11 L CB 1.165 43.369 42.059 0.242 0.000 1.179 11 L HN 0.461 nan 8.230 nan 0.000 0.429 12 L N 4.446 125.696 121.223 0.045 0.000 2.316 12 L HA 0.673 5.012 4.340 -0.001 0.000 0.280 12 L C -0.147 176.730 176.870 0.013 0.000 1.006 12 L CA -0.185 54.661 54.840 0.012 0.000 0.836 12 L CB 1.347 43.357 42.059 -0.082 0.000 1.221 12 L HN 0.602 nan 8.230 nan 0.000 0.418 13 A N 5.126 128.007 122.820 0.102 0.000 2.280 13 A HA 0.573 4.892 4.320 -0.001 0.000 0.320 13 A C -0.310 177.419 177.584 0.242 0.000 1.366 13 A CA -0.432 51.676 52.037 0.119 0.000 0.938 13 A CB -0.008 19.077 19.000 0.141 0.000 1.157 13 A HN 0.782 nan 8.150 nan 0.000 0.536 14 C N 2.254 121.639 119.300 0.142 0.000 2.388 14 C HA 0.879 5.339 4.460 -0.001 0.000 0.362 14 C C 1.077 176.081 174.990 0.022 0.000 1.266 14 C CA 0.583 59.686 59.018 0.141 0.000 2.028 14 C CB 0.216 28.013 27.740 0.094 0.000 2.440 14 C HN 1.151 nan 8.230 nan 0.000 0.547 15 G N 1.618 110.378 108.800 -0.067 0.000 2.495 15 G HA2 0.416 4.375 3.960 -0.001 0.000 0.294 15 G HA3 0.416 4.375 3.960 -0.001 0.000 0.294 15 G C 0.175 174.795 174.900 -0.466 0.000 1.397 15 G CA -0.087 44.697 45.100 -0.527 0.000 0.790 15 G HN 0.456 nan 8.290 nan 0.000 0.486 16 S N -1.069 114.347 115.700 -0.473 0.000 2.421 16 S HA 0.189 4.658 4.470 -0.001 0.000 0.224 16 S C 0.653 175.227 174.600 -0.045 0.000 1.035 16 S CA 0.450 58.558 58.200 -0.153 0.000 0.953 16 S CB -0.441 62.742 63.200 -0.028 0.000 0.810 16 S HN 0.814 nan 8.310 nan 0.000 0.497 17 F N 1.696 121.582 119.950 -0.108 0.000 2.773 17 F HA -0.184 4.343 4.527 -0.001 0.000 0.251 17 F C 0.292 176.094 175.800 0.005 0.000 1.020 17 F CA -0.072 57.829 58.000 -0.164 0.000 0.924 17 F CB -1.804 37.084 39.000 -0.187 0.000 0.919 17 F HN 0.144 nan 8.300 nan 0.000 0.846 18 N N 1.805 120.590 118.700 0.142 0.000 2.886 18 N HA 0.344 5.083 4.740 -0.001 0.000 0.285 18 N C -2.616 172.917 175.510 0.037 0.000 1.706 18 N CA -1.895 51.270 53.050 0.192 0.000 0.904 18 N CB 1.101 39.690 38.487 0.170 0.000 1.224 18 N HN 0.090 nan 8.380 nan 0.000 0.488 19 P HA 0.313 nan 4.420 nan 0.000 0.292 19 P C -0.064 177.375 177.300 0.232 0.000 1.304 19 P CA -0.752 62.472 63.100 0.207 0.000 0.848 19 P CB 1.829 33.680 31.700 0.252 0.000 1.260 20 I N 0.621 121.336 120.570 0.243 0.000 2.754 20 I HA 0.144 4.313 4.170 -0.001 0.000 0.285 20 I C 0.418 176.745 176.117 0.350 0.000 1.166 20 I CA 0.728 62.227 61.300 0.332 0.000 1.417 20 I CB 0.673 38.757 38.000 0.140 0.000 1.382 20 I HN 0.517 nan 8.210 nan 0.000 0.588 21 T N 2.274 117.142 114.554 0.523 0.000 2.858 21 T HA 0.344 4.693 4.350 -0.001 0.000 0.285 21 T C 0.764 175.539 174.700 0.126 0.000 1.052 21 T CA -0.824 61.387 62.100 0.185 0.000 1.009 21 T CB 1.199 70.087 68.868 0.033 0.000 1.241 21 T HN 0.572 nan 8.240 nan 0.000 0.542 22 N N 0.077 118.814 118.700 0.061 0.000 2.223 22 N HA -0.082 4.657 4.740 -0.001 0.000 0.185 22 N C 1.711 177.247 175.510 0.043 0.000 1.016 22 N CA 0.930 54.016 53.050 0.060 0.000 0.863 22 N CB -0.542 37.978 38.487 0.056 0.000 0.983 22 N HN 0.584 nan 8.380 nan 0.000 0.429 23 M N 0.598 120.175 119.600 -0.038 0.000 2.117 23 M HA -0.165 4.314 4.480 -0.001 0.000 0.262 23 M C 1.375 177.644 176.300 -0.053 0.000 1.065 23 M CA 1.644 56.889 55.300 -0.091 0.000 1.114 23 M CB -0.528 31.953 32.600 -0.198 0.000 1.361 23 M HN 0.220 nan 8.290 nan 0.000 0.408 24 H N 0.280 119.430 119.070 0.135 0.000 2.389 24 H HA -0.046 4.509 4.556 -0.001 0.000 0.299 24 H C 2.250 177.743 175.328 0.274 0.000 1.081 24 H CA 1.523 57.705 56.048 0.222 0.000 1.345 24 H CB -0.516 29.458 29.762 0.354 0.000 1.393 24 H HN 0.426 nan 8.280 nan 0.000 0.520 25 L N 0.182 121.585 121.223 0.300 0.000 2.056 25 L HA -0.126 4.213 4.340 -0.001 0.000 0.207 25 L C 2.772 179.791 176.870 0.247 0.000 1.078 25 L CA 0.724 55.701 54.840 0.229 0.000 0.749 25 L CB -0.254 41.867 42.059 0.102 0.000 0.901 25 L HN 0.066 nan 8.230 nan 0.000 0.433 26 R N 0.083 120.687 120.500 0.174 0.000 2.105 26 R HA -0.146 4.193 4.340 -0.001 0.000 0.239 26 R C 2.177 178.574 176.300 0.162 0.000 1.135 26 R CA 1.154 57.343 56.100 0.148 0.000 0.967 26 R CB -0.999 29.351 30.300 0.083 0.000 0.861 26 R HN 0.221 nan 8.270 nan 0.000 0.442 27 L N -0.041 121.267 121.223 0.141 0.000 2.043 27 L HA -0.172 4.167 4.340 -0.001 0.000 0.212 27 L C 2.092 179.008 176.870 0.076 0.000 1.075 27 L CA 1.731 56.603 54.840 0.054 0.000 0.752 27 L CB -0.591 41.469 42.059 0.002 0.000 0.891 27 L HN 0.034 nan 8.230 nan 0.000 0.432 28 F N -0.599 119.430 119.950 0.131 0.000 2.146 28 F HA -0.162 4.365 4.527 -0.001 0.000 0.298 28 F C 2.483 178.522 175.800 0.398 0.000 1.096 28 F CA 1.117 59.249 58.000 0.219 0.000 1.275 28 F CB -0.352 38.657 39.000 0.015 0.000 1.008 28 F HN 0.087 nan 8.300 nan 0.000 0.480 29 E N 0.540 121.040 120.200 0.500 0.000 2.058 29 E HA -0.192 4.157 4.350 -0.001 0.000 0.194 29 E C 2.442 179.187 176.600 0.241 0.000 0.997 29 E CA 1.167 57.796 56.400 0.382 0.000 0.801 29 E CB -0.862 28.999 29.700 0.269 0.000 0.746 29 E HN 0.401 nan 8.360 nan 0.000 0.450 30 L N 0.632 121.966 121.223 0.186 0.000 1.989 30 L HA -0.190 4.149 4.340 -0.001 0.000 0.211 30 L C 2.628 179.583 176.870 0.142 0.000 1.071 30 L CA 1.420 56.339 54.840 0.132 0.000 0.749 30 L CB -0.657 41.445 42.059 0.071 0.000 0.890 30 L HN 0.074 nan 8.230 nan 0.000 0.431 31 A N -0.136 122.755 122.820 0.119 0.000 1.940 31 A HA -0.277 4.043 4.320 -0.001 0.000 0.219 31 A C 2.403 180.077 177.584 0.150 0.000 1.176 31 A CA 2.178 54.276 52.037 0.102 0.000 0.631 31 A CB -0.496 18.517 19.000 0.022 0.000 0.814 31 A HN 0.385 nan 8.150 nan 0.000 0.446 32 K N -0.746 119.750 120.400 0.161 0.000 2.062 32 K HA -0.160 4.160 4.320 -0.001 0.000 0.205 32 K C 1.293 177.886 176.600 -0.011 0.000 1.051 32 K CA 1.463 57.759 56.287 0.014 0.000 0.941 32 K CB -0.175 32.206 32.500 -0.198 0.000 0.719 32 K HN 0.322 nan 8.250 nan 0.000 0.440 33 D N -0.208 120.218 120.400 0.043 0.000 2.144 33 D HA -0.179 4.460 4.640 -0.001 0.000 0.199 33 D C 1.651 177.977 176.300 0.044 0.000 0.984 33 D CA 0.972 54.991 54.000 0.033 0.000 0.834 33 D CB -0.254 40.588 40.800 0.069 0.000 0.955 33 D HN 0.283 nan 8.370 nan 0.000 0.465 34 Y N 0.993 121.299 120.300 0.009 0.000 2.089 34 Y HA -0.227 4.322 4.550 -0.001 0.000 0.282 34 Y C 2.241 178.143 175.900 0.003 0.000 1.139 34 Y CA 1.585 59.694 58.100 0.015 0.000 1.123 34 Y CB -0.198 38.267 38.460 0.009 0.000 0.980 34 Y HN -0.184 nan 8.280 nan 0.000 0.493 35 M N 0.578 120.202 119.600 0.039 0.000 2.108 35 M HA -0.240 4.239 4.480 -0.001 0.000 0.261 35 M C 1.730 178.010 176.300 -0.032 0.000 1.066 35 M CA 1.519 56.795 55.300 -0.039 0.000 1.107 35 M CB -1.460 31.107 32.600 -0.055 0.000 1.356 35 M HN 0.374 nan 8.290 nan 0.000 0.406 36 N N 0.417 119.087 118.700 -0.050 0.000 2.244 36 N HA -0.053 4.686 4.740 -0.001 0.000 0.183 36 N C 1.841 177.301 175.510 -0.084 0.000 1.016 36 N CA 1.439 54.458 53.050 -0.052 0.000 0.866 36 N CB -0.652 37.789 38.487 -0.077 0.000 0.980 36 N HN 0.480 nan 8.380 nan 0.000 0.430 37 G N 0.362 109.085 108.800 -0.130 0.000 2.432 37 G HA2 -0.247 3.712 3.960 -0.001 0.000 0.219 37 G HA3 -0.247 3.712 3.960 -0.001 0.000 0.219 37 G C 1.587 176.381 174.900 -0.175 0.000 1.135 37 G CA 1.653 46.666 45.100 -0.145 0.000 0.767 37 G HN 0.487 nan 8.290 nan 0.000 0.550 38 T N -1.995 112.412 114.554 -0.245 0.000 2.929 38 T HA 0.220 4.569 4.350 -0.001 0.000 0.271 38 T C 2.157 176.785 174.700 -0.121 0.000 1.085 38 T CA 1.204 63.190 62.100 -0.190 0.000 1.125 38 T CB -0.380 68.401 68.868 -0.145 0.000 0.874 38 T HN 1.427 nan 8.240 nan 0.000 0.494 39 G N 2.435 111.173 108.800 -0.104 0.000 2.179 39 G HA2 -0.346 3.614 3.960 -0.001 0.000 0.260 39 G HA3 -0.346 3.614 3.960 -0.001 0.000 0.260 39 G C 0.845 175.670 174.900 -0.124 0.000 0.977 39 G CA 0.360 45.405 45.100 -0.093 0.000 0.641 39 G HN 0.851 nan 8.290 nan 0.000 0.533 40 R N -1.348 119.036 120.500 -0.194 0.000 2.596 40 R HA 0.622 4.961 4.340 -0.001 0.000 0.369 40 R C -0.030 175.957 176.300 -0.521 0.000 1.042 40 R CA -0.425 55.468 56.100 -0.345 0.000 1.120 40 R CB 0.261 30.307 30.300 -0.424 0.000 1.353 40 R HN 0.378 nan 8.270 nan 0.000 0.564 41 Y N -0.387 119.876 120.300 -0.062 0.000 2.588 41 Y HA 0.452 5.001 4.550 -0.002 0.000 0.343 41 Y C -0.443 175.422 175.900 -0.059 0.000 1.065 41 Y CA -1.202 56.866 58.100 -0.054 0.000 1.038 41 Y CB 2.985 41.403 38.460 -0.071 0.000 1.297 41 Y HN -0.173 nan 8.280 nan 0.000 0.467 42 T N 1.939 116.581 114.554 0.147 0.000 2.906 42 T HA 0.304 4.653 4.350 -0.001 0.000 0.302 42 T C -1.088 173.633 174.700 0.035 0.000 1.002 42 T CA -0.614 61.514 62.100 0.048 0.000 0.988 42 T CB 0.931 69.813 68.868 0.024 0.000 0.972 42 T HN 0.295 nan 8.240 nan 0.000 0.447 43 V N 4.973 124.874 119.914 -0.022 0.000 2.387 43 V HA 0.069 4.188 4.120 -0.001 0.000 0.260 43 V C 1.626 177.707 176.094 -0.021 0.000 1.054 43 V CA 0.103 62.388 62.300 -0.026 0.000 0.967 43 V CB 0.521 32.276 31.823 -0.112 0.000 1.036 43 V HN 0.873 nan 8.190 nan 0.000 0.481 44 V N 2.189 122.144 119.914 0.069 0.000 3.174 44 V HA 0.364 4.483 4.120 -0.001 0.000 0.254 44 V C 0.659 176.876 176.094 0.204 0.000 1.120 44 V CA 0.875 63.232 62.300 0.094 0.000 1.114 44 V CB -0.217 31.654 31.823 0.080 0.000 0.756 44 V HN 0.732 nan 8.190 nan 0.000 0.467 45 K N -0.804 119.781 120.400 0.309 0.000 2.597 45 K HA 0.586 4.905 4.320 -0.001 0.000 0.282 45 K C -0.971 175.884 176.600 0.426 0.000 0.975 45 K CA -0.099 56.417 56.287 0.382 0.000 0.867 45 K CB 2.063 34.673 32.500 0.184 0.000 1.465 45 K HN 0.329 nan 8.250 nan 0.000 0.417 46 G N 2.368 111.262 108.800 0.158 0.000 2.566 46 G HA2 0.691 4.650 3.960 -0.001 0.000 0.311 46 G HA3 0.691 4.650 3.960 -0.001 0.000 0.311 46 G C -1.143 173.635 174.900 -0.203 0.000 1.322 46 G CA -0.602 44.473 45.100 -0.041 0.000 0.969 46 G HN 0.412 nan 8.290 nan 0.000 0.490 47 I N 2.374 122.954 120.570 0.016 0.000 2.439 47 I HA 0.328 4.497 4.170 -0.001 0.000 0.285 47 I C -0.482 175.641 176.117 0.010 0.000 1.021 47 I CA -0.589 60.658 61.300 -0.087 0.000 1.091 47 I CB 2.195 40.123 38.000 -0.119 0.000 1.242 47 I HN 0.223 nan 8.210 nan 0.000 0.439 48 I N 4.731 125.195 120.570 -0.176 0.000 2.342 48 I HA 0.190 4.359 4.170 -0.001 0.000 0.291 48 I C 0.351 176.361 176.117 -0.178 0.000 1.010 48 I CA 0.046 61.216 61.300 -0.217 0.000 1.308 48 I CB 1.565 39.229 38.000 -0.560 0.000 1.400 48 I HN 0.485 nan 8.210 nan 0.000 0.488 49 S N 8.492 124.191 115.700 -0.001 0.000 2.399 49 S HA 0.448 4.918 4.470 -0.001 0.000 0.215 49 S C -2.514 172.214 174.600 0.214 0.000 1.456 49 S CA -1.595 56.655 58.200 0.085 0.000 1.199 49 S CB 0.431 63.696 63.200 0.108 0.000 1.063 49 S HN 0.223 nan 8.310 nan 0.000 0.476 50 P HA 0.032 nan 4.420 nan 0.000 0.265 50 P C 0.026 177.414 177.300 0.147 0.000 1.193 50 P CA -0.142 63.119 63.100 0.269 0.000 0.765 50 P CB 0.571 32.349 31.700 0.130 0.000 0.823 51 V N 3.807 123.789 119.914 0.113 0.000 2.924 51 V HA 0.367 4.486 4.120 -0.001 0.000 0.305 51 V C 1.049 177.189 176.094 0.077 0.000 1.073 51 V CA 0.395 62.719 62.300 0.040 0.000 1.098 51 V CB 0.680 32.445 31.823 -0.097 0.000 1.000 51 V HN 0.751 nan 8.190 nan 0.000 0.484 52 G N 2.791 111.636 108.800 0.075 0.000 2.572 52 G HA2 0.156 4.116 3.960 -0.001 0.000 0.261 52 G HA3 0.156 4.116 3.960 -0.001 0.000 0.261 52 G C 0.479 175.464 174.900 0.142 0.000 1.197 52 G CA -0.194 44.948 45.100 0.070 0.000 0.870 52 G HN 0.807 nan 8.290 nan 0.000 0.548 53 D N 0.937 121.398 120.400 0.102 0.000 2.310 53 D HA -0.101 4.538 4.640 -0.001 0.000 0.212 53 D C 2.472 178.844 176.300 0.119 0.000 0.965 53 D CA 1.085 55.150 54.000 0.109 0.000 0.879 53 D CB 0.069 40.909 40.800 0.068 0.000 0.921 53 D HN 0.404 nan 8.370 nan 0.000 0.510 54 A N 0.312 123.214 122.820 0.136 0.000 2.172 54 A HA -0.208 4.111 4.320 -0.001 0.000 0.216 54 A C 1.896 179.595 177.584 0.192 0.000 1.154 54 A CA 0.527 52.651 52.037 0.143 0.000 0.701 54 A CB -0.723 18.367 19.000 0.151 0.000 0.789 54 A HN 0.238 nan 8.150 nan 0.000 0.465 55 Y N 0.363 120.706 120.300 0.072 0.000 2.256 55 Y HA -0.180 4.369 4.550 -0.002 0.000 0.288 55 Y C 0.852 176.632 175.900 -0.200 0.000 1.155 55 Y CA 1.806 59.808 58.100 -0.163 0.000 1.203 55 Y CB 0.148 38.574 38.460 -0.057 0.000 0.980 55 Y HN 0.383 nan 8.280 nan 0.000 0.530 56 K N 0.428 120.786 120.400 -0.070 0.000 3.209 56 K HA -0.280 4.039 4.320 -0.001 0.000 0.289 56 K C 0.089 176.541 176.600 -0.247 0.000 1.191 56 K CA 1.077 57.273 56.287 -0.151 0.000 0.851 56 K CB -1.895 30.505 32.500 -0.167 0.000 1.242 56 K HN 0.538 nan 8.250 nan 0.000 0.480 57 K N 2.235 122.461 120.400 -0.290 0.000 2.448 57 K HA 0.050 4.369 4.320 -0.001 0.000 0.278 57 K C 0.318 176.854 176.600 -0.107 0.000 1.009 57 K CA -0.050 56.072 56.287 -0.274 0.000 0.995 57 K CB 0.510 32.915 32.500 -0.159 0.000 0.917 57 K HN 0.102 nan 8.250 nan 0.000 0.481 58 K N 2.500 122.838 120.400 -0.104 0.000 2.484 58 K HA -0.061 4.258 4.320 -0.001 0.000 0.280 58 K C 0.597 177.196 176.600 -0.001 0.000 1.013 58 K CA 1.319 57.577 56.287 -0.048 0.000 1.029 58 K CB 0.004 32.474 32.500 -0.049 0.000 0.902 58 K HN 0.855 nan 8.250 nan 0.000 0.481 59 G N 2.977 111.792 108.800 0.024 0.000 2.184 59 G HA2 -0.275 3.684 3.960 -0.001 0.000 0.264 59 G HA3 -0.275 3.684 3.960 -0.001 0.000 0.264 59 G C -0.198 174.771 174.900 0.114 0.000 0.975 59 G CA 0.183 45.325 45.100 0.069 0.000 0.642 59 G HN 0.553 nan 8.290 nan 0.000 0.536 60 L N 2.421 123.701 121.223 0.094 0.000 2.456 60 L HA 0.558 4.897 4.340 -0.001 0.000 0.277 60 L C 1.216 178.160 176.870 0.123 0.000 1.124 60 L CA -0.567 54.350 54.840 0.128 0.000 0.880 60 L CB 0.064 42.195 42.059 0.119 0.000 1.192 60 L HN 0.373 nan 8.230 nan 0.000 0.463 61 I N 3.605 124.266 120.570 0.151 0.000 3.156 61 I HA 0.480 4.650 4.170 -0.001 0.000 0.306 61 I C -2.071 174.123 176.117 0.129 0.000 1.048 61 I CA -2.350 59.011 61.300 0.101 0.000 1.207 61 I CB 0.027 38.030 38.000 0.004 0.000 1.456 61 I HN 0.443 nan 8.210 nan 0.000 0.616 62 P HA -0.032 nan 4.420 nan 0.000 0.264 62 P C 0.201 177.580 177.300 0.131 0.000 1.183 62 P CA 0.398 63.575 63.100 0.127 0.000 0.763 62 P CB 0.817 32.585 31.700 0.113 0.000 0.807 63 A N 3.524 126.403 122.820 0.099 0.000 1.917 63 A HA -0.279 4.040 4.320 -0.001 0.000 0.219 63 A C 1.980 179.605 177.584 0.069 0.000 1.182 63 A CA 1.667 53.757 52.037 0.088 0.000 0.633 63 A CB -1.908 17.133 19.000 0.068 0.000 0.819 63 A HN 0.611 nan 8.150 nan 0.000 0.448 64 Y N 0.286 120.538 120.300 -0.080 0.000 2.114 64 Y HA -0.331 4.218 4.550 -0.001 0.000 0.282 64 Y C 2.385 178.209 175.900 -0.126 0.000 1.165 64 Y CA 2.361 60.375 58.100 -0.142 0.000 1.148 64 Y CB -0.801 37.516 38.460 -0.239 0.000 0.972 64 Y HN 0.604 nan 8.280 nan 0.000 0.504 65 H N -1.109 117.984 119.070 0.039 0.000 2.353 65 H HA -0.112 4.443 4.556 -0.001 0.000 0.300 65 H C 2.364 177.635 175.328 -0.095 0.000 1.090 65 H CA 1.624 57.664 56.048 -0.014 0.000 1.327 65 H CB -0.061 29.755 29.762 0.091 0.000 1.383 65 H HN 0.227 nan 8.280 nan 0.000 0.508 66 R N 0.053 120.617 120.500 0.108 0.000 2.096 66 R HA -0.104 4.235 4.340 -0.001 0.000 0.235 66 R C 2.289 178.554 176.300 -0.057 0.000 1.127 66 R CA 1.238 57.382 56.100 0.073 0.000 0.968 66 R CB -0.268 30.113 30.300 0.136 0.000 0.861 66 R HN 0.166 nan 8.270 nan 0.000 0.440 67 V N 1.285 121.122 119.914 -0.128 0.000 2.358 67 V HA -0.215 3.905 4.120 -0.001 0.000 0.246 67 V C 2.245 178.157 176.094 -0.304 0.000 1.047 67 V CA 1.604 63.781 62.300 -0.206 0.000 1.035 67 V CB -0.319 31.380 31.823 -0.206 0.000 0.658 67 V HN 0.255 nan 8.190 nan 0.000 0.452 68 I N -0.690 119.626 120.570 -0.422 0.000 2.179 68 I HA -0.327 3.843 4.170 -0.001 0.000 0.242 68 I C 2.521 178.367 176.117 -0.453 0.000 1.088 68 I CA 1.896 62.891 61.300 -0.509 0.000 1.357 68 I CB -0.246 37.327 38.000 -0.712 0.000 1.051 68 I HN 0.275 nan 8.210 nan 0.000 0.409 69 M N -0.028 119.335 119.600 -0.396 0.000 2.149 69 M HA -0.213 4.266 4.480 -0.001 0.000 0.261 69 M C 2.448 178.633 176.300 -0.192 0.000 1.064 69 M CA 1.961 57.109 55.300 -0.253 0.000 1.102 69 M CB -0.481 32.077 32.600 -0.071 0.000 1.369 69 M HN 0.325 nan 8.290 nan 0.000 0.408 70 A N -0.080 122.611 122.820 -0.214 0.000 1.969 70 A HA -0.121 4.199 4.320 -0.001 0.000 0.218 70 A C 2.019 179.450 177.584 -0.254 0.000 1.169 70 A CA 1.273 53.154 52.037 -0.260 0.000 0.635 70 A CB -0.387 18.400 19.000 -0.354 0.000 0.810 70 A HN 0.389 nan 8.150 nan 0.000 0.445 71 E N 0.158 120.211 120.200 -0.245 0.000 2.046 71 E HA -0.099 4.250 4.350 -0.001 0.000 0.190 71 E C 2.081 178.572 176.600 -0.183 0.000 0.982 71 E CA 0.799 57.071 56.400 -0.214 0.000 0.800 71 E CB -0.447 29.127 29.700 -0.211 0.000 0.756 71 E HN 0.654 nan 8.360 nan 0.000 0.449 72 L N 0.670 121.780 121.223 -0.190 0.000 2.042 72 L HA -0.178 4.161 4.340 -0.001 0.000 0.210 72 L C 2.528 179.332 176.870 -0.110 0.000 1.076 72 L CA 1.237 55.994 54.840 -0.139 0.000 0.749 72 L CB -0.501 41.471 42.059 -0.145 0.000 0.893 72 L HN 0.075 nan 8.230 nan 0.000 0.432 73 A N -0.435 122.312 122.820 -0.123 0.000 2.015 73 A HA -0.151 4.168 4.320 -0.001 0.000 0.219 73 A C 2.087 179.594 177.584 -0.129 0.000 1.163 73 A CA 1.929 53.906 52.037 -0.100 0.000 0.646 73 A CB -0.638 18.306 19.000 -0.093 0.000 0.806 73 A HN 0.516 nan 8.150 nan 0.000 0.448 74 T N -3.398 111.051 114.554 -0.175 0.000 3.134 74 T HA 0.222 4.571 4.350 -0.001 0.000 0.260 74 T C 1.358 175.963 174.700 -0.158 0.000 1.027 74 T CA 0.426 62.402 62.100 -0.207 0.000 0.913 74 T CB 0.250 68.939 68.868 -0.297 0.000 1.046 74 T HN 0.445 nan 8.240 nan 0.000 0.553 75 K N 2.403 122.732 120.400 -0.118 0.000 2.020 75 K HA -0.170 4.149 4.320 -0.001 0.000 0.212 75 K C 1.100 177.660 176.600 -0.066 0.000 1.050 75 K CA 2.000 58.236 56.287 -0.085 0.000 0.929 75 K CB -0.297 32.164 32.500 -0.065 0.000 0.714 75 K HN 0.484 nan 8.250 nan 0.000 0.443 76 N N 0.285 118.953 118.700 -0.055 0.000 2.313 76 N HA -0.020 4.719 4.740 -0.001 0.000 0.207 76 N C -0.669 174.822 175.510 -0.031 0.000 1.141 76 N CA -0.379 52.653 53.050 -0.030 0.000 0.830 76 N CB 0.799 39.279 38.487 -0.011 0.000 1.008 76 N HN -0.012 nan 8.380 nan 0.000 0.481 77 S N 0.669 116.324 115.700 -0.076 0.000 2.457 77 S HA 0.184 4.653 4.470 -0.001 0.000 0.289 77 S C 1.003 175.573 174.600 -0.050 0.000 1.163 77 S CA -0.805 57.340 58.200 -0.090 0.000 1.078 77 S CB 0.712 63.761 63.200 -0.251 0.000 0.987 77 S HN 0.070 nan 8.310 nan 0.000 0.482 78 K N 4.277 124.716 120.400 0.067 0.000 2.217 78 K HA 0.063 4.382 4.320 -0.001 0.000 0.202 78 K C 1.242 177.959 176.600 0.196 0.000 1.051 78 K CA 0.992 57.358 56.287 0.133 0.000 0.952 78 K CB -0.163 32.453 32.500 0.194 0.000 0.736 78 K HN 0.866 nan 8.250 nan 0.000 0.453 79 W N -1.326 119.941 121.300 -0.055 0.000 2.079 79 W HA 0.434 5.093 4.660 -0.002 0.000 0.285 79 W C -1.047 175.409 176.519 -0.106 0.000 0.891 79 W CA -0.472 56.839 57.345 -0.056 0.000 1.308 79 W CB 0.139 29.585 29.460 -0.023 0.000 1.047 79 W HN -0.272 nan 8.180 nan 0.000 0.522 80 V N 4.335 123.728 119.914 -0.870 0.000 2.370 80 V HA 0.278 4.398 4.120 -0.001 0.000 0.279 80 V C 0.017 175.772 176.094 -0.565 0.000 1.029 80 V CA -0.129 61.576 62.300 -0.991 0.000 0.870 80 V CB 1.192 32.200 31.823 -1.359 0.000 0.984 80 V HN 0.088 nan 8.190 nan 0.000 0.451 81 E N 4.056 124.000 120.200 -0.427 0.000 2.355 81 E HA 0.786 5.135 4.350 -0.001 0.000 0.261 81 E C -1.556 174.876 176.600 -0.281 0.000 0.943 81 E CA -1.045 55.184 56.400 -0.285 0.000 0.806 81 E CB 2.319 31.923 29.700 -0.160 0.000 1.286 81 E HN 0.268 nan 8.360 nan 0.000 0.424 82 V N 1.025 120.813 119.914 -0.210 0.000 2.417 82 V HA 0.215 4.334 4.120 -0.001 0.000 0.291 82 V C -0.545 175.498 176.094 -0.084 0.000 1.024 82 V CA -0.640 61.546 62.300 -0.189 0.000 0.861 82 V CB 1.367 33.066 31.823 -0.207 0.000 0.985 82 V HN 0.665 nan 8.190 nan 0.000 0.436 83 D N 3.095 123.480 120.400 -0.026 0.000 2.256 83 D HA 0.224 4.863 4.640 -0.001 0.000 0.240 83 D C 0.793 177.156 176.300 0.104 0.000 1.062 83 D CA -0.187 53.871 54.000 0.097 0.000 0.832 83 D CB 2.430 43.384 40.800 0.258 0.000 1.135 83 D HN 0.666 nan 8.370 nan 0.000 0.484 84 T N 0.512 115.131 114.554 0.108 0.000 3.086 84 T HA -0.011 4.339 4.350 -0.001 0.000 0.250 84 T C 1.571 176.337 174.700 0.111 0.000 1.074 84 T CA -0.495 61.651 62.100 0.078 0.000 0.988 84 T CB -0.285 68.607 68.868 0.039 0.000 0.988 84 T HN 0.538 nan 8.240 nan 0.000 0.530 85 W N 2.651 123.938 121.300 -0.022 0.000 2.302 85 W HA -0.185 4.474 4.660 -0.002 0.000 0.320 85 W C 1.888 178.328 176.519 -0.132 0.000 1.241 85 W CA 1.889 59.162 57.345 -0.120 0.000 1.264 85 W CB -0.253 29.022 29.460 -0.308 0.000 1.154 85 W HN 0.333 nan 8.180 nan 0.000 0.483 86 E N -0.423 119.787 120.200 0.016 0.000 2.085 86 E HA -0.256 4.093 4.350 -0.001 0.000 0.194 86 E C 2.314 178.790 176.600 -0.206 0.000 0.994 86 E CA 1.993 58.273 56.400 -0.201 0.000 0.801 86 E CB -0.585 29.112 29.700 -0.004 0.000 0.743 86 E HN 0.385 nan 8.360 nan 0.000 0.453 87 S N 0.685 116.335 115.700 -0.084 0.000 2.419 87 S HA -0.099 4.370 4.470 -0.001 0.000 0.233 87 S C 1.856 176.403 174.600 -0.087 0.000 1.016 87 S CA 0.752 58.922 58.200 -0.049 0.000 0.974 87 S CB -0.259 62.939 63.200 -0.003 0.000 0.786 87 S HN 0.193 nan 8.310 nan 0.000 0.492 88 L N 0.443 121.570 121.223 -0.159 0.000 2.592 88 L HA 0.221 4.560 4.340 -0.001 0.000 0.227 88 L C 0.461 177.171 176.870 -0.267 0.000 1.127 88 L CA -0.089 54.648 54.840 -0.172 0.000 0.884 88 L CB -0.224 41.749 42.059 -0.143 0.000 1.065 88 L HN 0.232 nan 8.230 nan 0.000 0.457 89 Q N 1.027 120.596 119.800 -0.385 0.000 2.304 89 Q HA 0.073 4.412 4.340 -0.001 0.000 0.260 89 Q C 0.666 176.538 176.000 -0.213 0.000 0.965 89 Q CA 0.303 55.858 55.803 -0.413 0.000 0.898 89 Q CB 1.324 29.705 28.738 -0.595 0.000 1.196 89 Q HN 0.222 nan 8.270 nan 0.000 0.402 90 K N 0.993 121.297 120.400 -0.160 0.000 2.296 90 K HA 0.005 4.324 4.320 -0.001 0.000 0.200 90 K C 0.079 176.650 176.600 -0.048 0.000 1.048 90 K CA 0.629 56.866 56.287 -0.082 0.000 0.966 90 K CB 0.559 33.020 32.500 -0.065 0.000 0.754 90 K HN 0.400 nan 8.250 nan 0.000 0.466 91 E N 0.223 120.378 120.200 -0.076 0.000 2.158 91 E HA 0.049 4.399 4.350 -0.001 0.000 0.271 91 E C -1.253 175.332 176.600 -0.024 0.000 0.911 91 E CA -0.805 55.585 56.400 -0.016 0.000 0.767 91 E CB 0.903 30.585 29.700 -0.030 0.000 1.120 91 E HN 0.051 nan 8.360 nan 0.000 0.405 92 W N 3.852 125.119 121.300 -0.055 0.000 2.295 92 W HA -0.008 4.651 4.660 -0.002 0.000 0.335 92 W C -0.256 176.230 176.519 -0.055 0.000 1.351 92 W CA 0.298 57.619 57.345 -0.040 0.000 1.273 92 W CB 0.451 29.936 29.460 0.042 0.000 1.214 92 W HN 0.085 nan 8.180 nan 0.000 0.563 93 K N 4.854 124.531 120.400 -1.206 0.000 2.185 93 K HA 0.217 4.536 4.320 -0.001 0.000 0.269 93 K C -0.567 175.065 176.600 -1.612 0.000 0.987 93 K CA -0.632 55.021 56.287 -1.057 0.000 0.865 93 K CB 1.069 33.253 32.500 -0.527 0.000 1.090 93 K HN 0.417 nan 8.250 nan 0.000 0.450 94 E N 0.434 119.935 120.200 -1.165 0.000 2.398 94 E HA 0.012 4.361 4.350 -0.001 0.000 0.263 94 E C 0.603 177.017 176.600 -0.310 0.000 1.046 94 E CA 0.444 56.402 56.400 -0.738 0.000 0.908 94 E CB 0.450 30.003 29.700 -0.245 0.000 0.963 94 E HN 0.511 nan 8.360 nan 0.000 0.431 95 T N 2.271 116.770 114.554 -0.093 0.000 2.803 95 T HA -0.199 4.150 4.350 -0.001 0.000 0.269 95 T C 1.628 176.356 174.700 0.047 0.000 1.052 95 T CA 0.915 63.052 62.100 0.061 0.000 1.136 95 T CB -0.129 68.917 68.868 0.296 0.000 0.864 95 T HN 0.336 nan 8.240 nan 0.000 0.467 96 L N 1.134 122.399 121.223 0.070 0.000 2.079 96 L HA -0.053 4.286 4.340 -0.001 0.000 0.210 96 L C 2.103 178.936 176.870 -0.063 0.000 1.081 96 L CA 1.810 56.653 54.840 0.005 0.000 0.752 96 L CB -0.471 41.635 42.059 0.078 0.000 0.896 96 L HN 0.087 nan 8.230 nan 0.000 0.433 97 K N -1.224 119.157 120.400 -0.031 0.000 2.057 97 K HA -0.071 4.248 4.320 -0.001 0.000 0.206 97 K C 1.919 178.509 176.600 -0.017 0.000 1.050 97 K CA 1.449 57.732 56.287 -0.007 0.000 0.935 97 K CB -0.247 32.266 32.500 0.022 0.000 0.715 97 K HN 0.253 nan 8.250 nan 0.000 0.439 98 V N 1.830 121.762 119.914 0.030 0.000 2.343 98 V HA -0.257 3.862 4.120 -0.001 0.000 0.247 98 V C 2.206 178.327 176.094 0.046 0.000 1.051 98 V CA 1.622 63.980 62.300 0.095 0.000 1.036 98 V CB -0.484 31.438 31.823 0.166 0.000 0.654 98 V HN 0.256 nan 8.190 nan 0.000 0.451 99 L N -0.392 120.766 121.223 -0.107 0.000 2.012 99 L HA -0.212 4.127 4.340 -0.001 0.000 0.210 99 L C 2.777 179.483 176.870 -0.272 0.000 1.073 99 L CA 2.050 56.704 54.840 -0.309 0.000 0.748 99 L CB -0.567 40.990 42.059 -0.836 0.000 0.891 99 L HN 0.233 nan 8.230 nan 0.000 0.431 100 R N -0.973 119.390 120.500 -0.229 0.000 2.096 100 R HA -0.243 4.097 4.340 -0.001 0.000 0.235 100 R C 2.372 178.620 176.300 -0.087 0.000 1.127 100 R CA 1.738 57.830 56.100 -0.014 0.000 0.968 100 R CB -0.255 30.070 30.300 0.043 0.000 0.861 100 R HN 0.430 nan 8.270 nan 0.000 0.440 101 H N -0.532 118.340 119.070 -0.330 0.000 2.321 101 H HA -0.122 4.433 4.556 -0.001 0.000 0.300 101 H C 1.794 176.796 175.328 -0.544 0.000 1.087 101 H CA 2.206 57.886 56.048 -0.613 0.000 1.319 101 H CB -0.085 28.918 29.762 -1.265 0.000 1.379 101 H HN 0.312 nan 8.280 nan 0.000 0.501 102 H N -0.836 118.097 119.070 -0.228 0.000 2.428 102 H HA -0.085 4.470 4.556 -0.001 0.000 0.296 102 H C 2.083 177.338 175.328 -0.121 0.000 1.062 102 H CA 1.334 57.276 56.048 -0.176 0.000 1.350 102 H CB 0.129 29.859 29.762 -0.053 0.000 1.403 102 H HN 0.423 nan 8.280 nan 0.000 0.533 103 Q N 1.473 121.296 119.800 0.039 0.000 2.079 103 Q HA -0.110 4.229 4.340 -0.001 0.000 0.200 103 Q C 1.922 177.916 176.000 -0.010 0.000 0.974 103 Q CA 1.471 57.330 55.803 0.092 0.000 0.840 103 Q CB 0.063 28.966 28.738 0.275 0.000 0.898 103 Q HN 0.516 nan 8.270 nan 0.000 0.430 104 E N -0.039 120.109 120.200 -0.087 0.000 2.106 104 E HA -0.179 4.170 4.350 -0.001 0.000 0.192 104 E C 1.813 178.314 176.600 -0.165 0.000 0.984 104 E CA 0.996 57.325 56.400 -0.118 0.000 0.806 104 E CB -0.137 29.475 29.700 -0.146 0.000 0.750 104 E HN 0.294 nan 8.360 nan 0.000 0.458 105 K N 1.187 121.423 120.400 -0.272 0.000 2.103 105 K HA -0.150 4.170 4.320 -0.001 0.000 0.207 105 K C 2.009 178.531 176.600 -0.129 0.000 1.048 105 K CA 0.961 57.085 56.287 -0.271 0.000 0.930 105 K CB 0.001 32.247 32.500 -0.424 0.000 0.716 105 K HN 0.103 nan 8.250 nan 0.000 0.444 106 L N 0.792 121.970 121.223 -0.074 0.000 2.156 106 L HA -0.082 4.257 4.340 -0.001 0.000 0.208 106 L C 1.371 178.228 176.870 -0.021 0.000 1.095 106 L CA 0.980 55.808 54.840 -0.020 0.000 0.770 106 L CB -0.157 41.915 42.059 0.021 0.000 0.914 106 L HN 0.202 nan 8.230 nan 0.000 0.439 107 E N 0.399 120.580 120.200 -0.032 0.000 2.382 107 E HA 0.143 4.492 4.350 -0.001 0.000 0.190 107 E C 0.373 176.952 176.600 -0.035 0.000 1.125 107 E CA -0.180 56.205 56.400 -0.026 0.000 0.929 107 E CB 0.126 29.810 29.700 -0.026 0.000 1.053 107 E HN 0.403 nan 8.360 nan 0.000 0.475 149 P HA 0.166 nan 4.420 nan 0.000 0.267 149 P C -0.614 176.729 177.300 0.072 0.000 1.195 149 P CA 0.190 63.328 63.100 0.064 0.000 0.773 149 P CB 0.467 32.207 31.700 0.067 0.000 0.837 150 K N 1.033 121.484 120.400 0.085 0.000 2.206 150 K HA 0.426 4.745 4.320 -0.001 0.000 0.264 150 K C -0.852 175.816 176.600 0.113 0.000 0.967 150 K CA -0.949 55.397 56.287 0.097 0.000 0.844 150 K CB 1.526 34.081 32.500 0.092 0.000 1.099 150 K HN 0.116 nan 8.250 nan 0.000 0.441 151 V N 4.154 124.164 119.914 0.159 0.000 2.498 151 V HA 0.208 4.327 4.120 -0.001 0.000 0.279 151 V C -0.017 176.179 176.094 0.171 0.000 1.048 151 V CA -0.392 62.000 62.300 0.154 0.000 0.967 151 V CB 0.717 32.640 31.823 0.167 0.000 0.988 151 V HN 0.624 nan 8.190 nan 0.000 0.473 152 K N 3.898 124.357 120.400 0.098 0.000 2.371 152 K HA 0.515 4.834 4.320 -0.001 0.000 0.251 152 K C -0.980 175.645 176.600 0.041 0.000 0.934 152 K CA -1.077 55.262 56.287 0.087 0.000 0.798 152 K CB 2.764 35.287 32.500 0.038 0.000 1.204 152 K HN 0.488 nan 8.250 nan 0.000 0.427 153 L N 3.137 124.386 121.223 0.043 0.000 2.418 153 L HA 0.227 4.566 4.340 -0.001 0.000 0.274 153 L C -0.510 176.343 176.870 -0.028 0.000 1.135 153 L CA 0.070 54.918 54.840 0.013 0.000 0.870 153 L CB 0.097 42.183 42.059 0.045 0.000 1.154 153 L HN 0.523 nan 8.230 nan 0.000 0.462 154 L N 6.514 127.690 121.223 -0.080 0.000 2.289 154 L HA 0.603 4.942 4.340 -0.001 0.000 0.285 154 L C -0.484 176.302 176.870 -0.139 0.000 1.049 154 L CA -0.410 54.334 54.840 -0.160 0.000 0.804 154 L CB 0.964 42.817 42.059 -0.343 0.000 1.195 154 L HN 1.036 nan 8.230 nan 0.000 0.428 155 C N 1.637 120.854 119.300 -0.138 0.000 3.284 155 C HA 0.864 5.323 4.460 -0.001 0.000 0.348 155 C C 0.185 175.091 174.990 -0.139 0.000 1.448 155 C CA -0.396 58.549 59.018 -0.122 0.000 1.223 155 C CB 0.877 28.546 27.740 -0.119 0.000 1.588 155 C HN 0.878 nan 8.230 nan 0.000 0.451 156 G N -0.563 108.155 108.800 -0.135 0.000 2.601 156 G HA2 0.656 4.616 3.960 -0.001 0.000 0.317 156 G HA3 0.656 4.616 3.960 -0.001 0.000 0.317 156 G C 0.860 175.647 174.900 -0.190 0.000 1.246 156 G CA -0.091 44.921 45.100 -0.147 0.000 1.012 156 G HN 1.854 nan 8.290 nan 0.000 0.494 157 A N -0.510 122.195 122.820 -0.193 0.000 1.972 157 A HA -0.029 4.290 4.320 -0.001 0.000 0.219 157 A C 1.930 179.343 177.584 -0.285 0.000 1.169 157 A CA 2.248 54.141 52.037 -0.239 0.000 0.635 157 A CB -0.502 18.379 19.000 -0.198 0.000 0.810 157 A HN 0.530 nan 8.150 nan 0.000 0.446 158 D N -0.251 120.023 120.400 -0.211 0.000 2.106 158 D HA -0.177 4.462 4.640 -0.001 0.000 0.191 158 D C 1.877 178.048 176.300 -0.215 0.000 0.997 158 D CA 1.401 55.290 54.000 -0.186 0.000 0.834 158 D CB -0.399 40.334 40.800 -0.112 0.000 0.956 158 D HN 0.438 nan 8.370 nan 0.000 0.448 159 L N 0.044 121.147 121.223 -0.200 0.000 2.017 159 L HA -0.162 4.177 4.340 -0.001 0.000 0.208 159 L C 2.261 178.822 176.870 -0.515 0.000 1.073 159 L CA 1.062 55.787 54.840 -0.192 0.000 0.745 159 L CB -0.263 41.726 42.059 -0.116 0.000 0.894 159 L HN 0.062 nan 8.230 nan 0.000 0.432 160 L N 0.130 120.960 121.223 -0.655 0.000 2.013 160 L HA -0.284 4.055 4.340 -0.001 0.000 0.212 160 L C 2.277 178.508 176.870 -1.064 0.000 1.073 160 L CA 2.092 56.332 54.840 -0.999 0.000 0.753 160 L CB -0.638 41.063 42.059 -0.596 0.000 0.890 160 L HN 0.311 nan 8.230 nan 0.000 0.432 161 E N -0.776 118.849 120.200 -0.959 0.000 2.204 161 E HA -0.174 4.175 4.350 -0.001 0.000 0.194 161 E C 2.203 178.505 176.600 -0.496 0.000 0.989 161 E CA 1.068 56.745 56.400 -1.204 0.000 0.824 161 E CB -0.151 29.035 29.700 -0.858 0.000 0.756 161 E HN 0.745 nan 8.360 nan 0.000 0.477 162 S N 0.050 115.582 115.700 -0.279 0.000 2.469 162 S HA -0.124 4.345 4.470 -0.001 0.000 0.238 162 S C 1.671 176.435 174.600 0.273 0.000 0.998 162 S CA 0.463 58.703 58.200 0.068 0.000 0.957 162 S CB -0.658 62.684 63.200 0.236 0.000 0.764 162 S HN 0.320 nan 8.310 nan 0.000 0.514 163 F N 1.457 121.338 119.950 -0.116 0.000 2.287 163 F HA -0.099 4.427 4.527 -0.001 0.000 0.301 163 F C 2.602 178.500 175.800 0.164 0.000 1.069 163 F CA 0.470 58.363 58.000 -0.178 0.000 1.372 163 F CB -0.158 38.750 39.000 -0.154 0.000 1.056 163 F HN 0.440 nan 8.300 nan 0.000 0.523 164 A N -0.315 122.773 122.820 0.446 0.000 2.275 164 A HA 0.185 4.504 4.320 -0.001 0.000 0.212 164 A C 0.697 178.432 177.584 0.253 0.000 1.201 164 A CA -0.006 52.244 52.037 0.355 0.000 0.843 164 A CB -0.387 18.871 19.000 0.429 0.000 0.873 164 A HN -0.011 nan 8.150 nan 0.000 0.492 165 V N 2.393 122.465 119.914 0.263 0.000 2.529 165 V HA 0.114 4.233 4.120 -0.001 0.000 0.292 165 V C -2.259 173.943 176.094 0.180 0.000 1.028 165 V CA -1.129 61.286 62.300 0.192 0.000 1.074 165 V CB 0.546 32.478 31.823 0.182 0.000 0.958 165 V HN 0.266 nan 8.190 nan 0.000 0.481 166 P HA 0.083 nan 4.420 nan 0.000 0.260 166 P C 0.432 177.783 177.300 0.086 0.000 1.185 166 P CA 0.489 63.647 63.100 0.097 0.000 0.763 166 P CB 0.070 31.808 31.700 0.064 0.000 0.776 167 N N 0.346 119.104 118.700 0.096 0.000 2.965 167 N HA -0.176 4.563 4.740 -0.001 0.000 0.232 167 N C 0.591 176.141 175.510 0.066 0.000 0.913 167 N CA 0.530 53.623 53.050 0.072 0.000 0.981 167 N CB -1.414 37.092 38.487 0.031 0.000 1.077 167 N HN 0.279 nan 8.380 nan 0.000 0.589 168 L N -0.781 120.516 121.223 0.124 0.000 2.044 168 L HA 0.128 4.467 4.340 -0.001 0.000 0.205 168 L C 0.253 177.098 176.870 -0.043 0.000 1.075 168 L CA 1.694 56.564 54.840 0.050 0.000 0.747 168 L CB -0.014 42.166 42.059 0.201 0.000 0.903 168 L HN 0.270 nan 8.230 nan 0.000 0.435 169 W N 0.160 121.534 121.300 0.122 0.000 2.702 169 W HA 0.452 5.112 4.660 -0.001 0.000 0.331 169 W C -0.101 176.446 176.519 0.046 0.000 1.049 169 W CA -0.900 56.507 57.345 0.103 0.000 1.230 169 W CB 0.726 30.222 29.460 0.061 0.000 1.408 169 W HN -0.302 nan 8.180 nan 0.000 0.492 170 K N 1.308 121.855 120.400 0.245 0.000 2.350 170 K HA 0.070 4.389 4.320 -0.001 0.000 0.279 170 K C 1.370 178.038 176.600 0.112 0.000 1.027 170 K CA 0.265 56.641 56.287 0.147 0.000 0.969 170 K CB 1.189 33.759 32.500 0.116 0.000 0.954 170 K HN 0.606 nan 8.250 nan 0.000 0.474 171 S N 2.742 118.484 115.700 0.070 0.000 2.374 171 S HA -0.227 4.242 4.470 -0.001 0.000 0.227 171 S C 1.304 175.904 174.600 -0.000 0.000 1.037 171 S CA 1.620 59.832 58.200 0.020 0.000 1.024 171 S CB -0.198 63.015 63.200 0.022 0.000 0.861 171 S HN 0.647 nan 8.310 nan 0.000 0.456 172 E N 1.798 122.013 120.200 0.024 0.000 2.153 172 E HA -0.068 4.281 4.350 -0.001 0.000 0.194 172 E C 1.706 178.317 176.600 0.019 0.000 0.988 172 E CA 1.351 57.764 56.400 0.020 0.000 0.811 172 E CB -0.499 29.221 29.700 0.034 0.000 0.746 172 E HN 0.549 nan 8.360 nan 0.000 0.466 173 D N 0.365 120.793 120.400 0.047 0.000 2.084 173 D HA -0.108 4.531 4.640 -0.001 0.000 0.194 173 D C 1.909 178.202 176.300 -0.012 0.000 0.990 173 D CA 0.823 54.869 54.000 0.077 0.000 0.826 173 D CB -0.241 40.667 40.800 0.180 0.000 0.971 173 D HN 0.142 nan 8.370 nan 0.000 0.453 174 I N 0.788 121.269 120.570 -0.149 0.000 2.151 174 I HA -0.314 3.855 4.170 -0.001 0.000 0.243 174 I C 2.254 178.228 176.117 -0.240 0.000 1.080 174 I CA 1.312 62.342 61.300 -0.450 0.000 1.339 174 I CB -0.394 37.233 38.000 -0.622 0.000 1.039 174 I HN 0.038 nan 8.210 nan 0.000 0.409 175 T N -0.036 114.434 114.554 -0.140 0.000 2.652 175 T HA -0.261 4.089 4.350 -0.001 0.000 0.267 175 T C 1.845 176.458 174.700 -0.145 0.000 1.039 175 T CA 1.463 63.488 62.100 -0.125 0.000 1.153 175 T CB -0.346 68.487 68.868 -0.058 0.000 0.863 175 T HN 0.427 nan 8.240 nan 0.000 0.428 176 Q N 0.115 119.884 119.800 -0.053 0.000 2.119 176 Q HA 0.027 4.366 4.340 -0.001 0.000 0.201 176 Q C 2.388 178.445 176.000 0.094 0.000 0.972 176 Q CA 1.009 56.817 55.803 0.008 0.000 0.847 176 Q CB -0.384 28.401 28.738 0.079 0.000 0.903 176 Q HN 0.520 nan 8.270 nan 0.000 0.433 177 I N 0.364 120.992 120.570 0.097 0.000 2.127 177 I HA -0.255 3.914 4.170 -0.001 0.000 0.241 177 I C 2.339 178.533 176.117 0.128 0.000 1.075 177 I CA 1.327 62.734 61.300 0.178 0.000 1.334 177 I CB -0.328 37.734 38.000 0.104 0.000 1.040 177 I HN 0.166 nan 8.210 nan 0.000 0.405 178 V N -1.747 118.162 119.914 -0.008 0.000 2.951 178 V HA 0.095 4.214 4.120 -0.001 0.000 0.255 178 V C 2.299 178.291 176.094 -0.169 0.000 1.088 178 V CA 1.177 63.456 62.300 -0.036 0.000 1.109 178 V CB -0.672 31.144 31.823 -0.012 0.000 0.724 178 V HN 0.282 nan 8.190 nan 0.000 0.471 179 A N 1.395 123.998 122.820 -0.362 0.000 1.874 179 A HA -0.000 4.319 4.320 -0.001 0.000 0.214 179 A C 2.003 179.483 177.584 -0.173 0.000 1.189 179 A CA 1.630 53.403 52.037 -0.441 0.000 0.615 179 A CB -0.573 18.114 19.000 -0.521 0.000 0.830 179 A HN 0.589 nan 8.150 nan 0.000 0.443 180 N N -2.230 116.371 118.700 -0.165 0.000 2.325 180 N HA 0.117 4.856 4.740 -0.001 0.000 0.182 180 N C 0.705 175.896 175.510 -0.533 0.000 1.088 180 N CA 0.848 53.707 53.050 -0.318 0.000 0.879 180 N CB 0.060 38.320 38.487 -0.379 0.000 0.983 180 N HN 0.652 nan 8.380 nan 0.000 0.471 181 Y N -0.152 120.150 120.300 0.003 0.000 2.886 181 Y HA 0.469 5.018 4.550 -0.001 0.000 0.244 181 Y C 1.313 177.235 175.900 0.038 0.000 1.017 181 Y CA 0.373 58.489 58.100 0.027 0.000 1.389 181 Y CB 0.305 38.787 38.460 0.037 0.000 1.477 181 Y HN -0.004 nan 8.280 nan 0.000 0.466 182 G N 0.516 109.440 108.800 0.206 0.000 2.525 182 G HA2 0.116 4.076 3.960 -0.001 0.000 0.685 182 G HA3 0.116 4.076 3.960 -0.001 0.000 0.685 182 G C -1.841 173.135 174.900 0.126 0.000 1.285 182 G CA -1.003 44.181 45.100 0.139 0.000 0.849 182 G HN 0.156 nan 8.290 nan 0.000 0.653 183 L N 0.595 121.875 121.223 0.095 0.000 2.381 183 L HA 0.693 5.033 4.340 -0.001 0.000 0.268 183 L C -0.025 176.879 176.870 0.056 0.000 0.997 183 L CA -1.023 53.849 54.840 0.053 0.000 0.818 183 L CB 2.296 44.364 42.059 0.015 0.000 1.310 183 L HN 0.516 nan 8.230 nan 0.000 0.416 184 I N 2.374 122.944 120.570 0.000 0.000 2.382 184 I HA 0.244 4.414 4.170 -0.001 0.000 0.285 184 I C -0.569 175.487 176.117 -0.103 0.000 1.007 184 I CA -0.346 60.932 61.300 -0.036 0.000 1.142 184 I CB 1.846 39.805 38.000 -0.069 0.000 1.289 184 I HN 0.536 nan 8.210 nan 0.000 0.453 185 C N 8.021 127.245 119.300 -0.126 0.000 2.251 185 C HA 0.610 5.069 4.460 -0.001 0.000 0.323 185 C C 0.111 174.992 174.990 -0.181 0.000 1.241 185 C CA -0.287 58.639 59.018 -0.155 0.000 1.601 185 C CB 0.224 27.872 27.740 -0.153 0.000 2.251 185 C HN 0.552 nan 8.230 nan 0.000 0.488 186 V N 6.448 126.258 119.914 -0.173 0.000 2.465 186 V HA 0.736 4.855 4.120 -0.001 0.000 0.279 186 V C 0.522 176.512 176.094 -0.174 0.000 1.045 186 V CA 0.300 62.494 62.300 -0.176 0.000 0.938 186 V CB 1.544 33.283 31.823 -0.140 0.000 0.986 186 V HN 1.003 nan 8.190 nan 0.000 0.467 187 T N 4.003 118.436 114.554 -0.201 0.000 2.830 187 T HA 0.356 4.705 4.350 -0.001 0.000 0.322 187 T C 0.523 175.080 174.700 -0.239 0.000 1.501 187 T CA -0.623 61.362 62.100 -0.193 0.000 1.036 187 T CB 1.633 70.397 68.868 -0.174 0.000 1.379 187 T HN 0.590 nan 8.240 nan 0.000 0.493 188 R N 1.012 121.393 120.500 -0.198 0.000 2.200 188 R HA 0.318 4.657 4.340 -0.001 0.000 0.208 188 R C 0.955 177.139 176.300 -0.194 0.000 1.033 188 R CA 0.776 56.749 56.100 -0.211 0.000 1.000 188 R CB 0.160 30.383 30.300 -0.129 0.000 0.906 188 R HN 0.513 nan 8.270 nan 0.000 0.462 189 A N 0.708 123.437 122.820 -0.150 0.000 3.079 189 A HA 0.378 4.697 4.320 -0.001 0.000 0.315 189 A C 1.057 178.578 177.584 -0.105 0.000 1.334 189 A CA -0.381 51.593 52.037 -0.106 0.000 1.048 189 A CB 0.352 19.307 19.000 -0.075 0.000 1.156 189 A HN 0.314 nan 8.150 nan 0.000 0.523 190 G N 0.986 109.708 108.800 -0.131 0.000 2.402 190 G HA2 -0.220 3.739 3.960 -0.001 0.000 0.216 190 G HA3 -0.220 3.739 3.960 -0.001 0.000 0.216 190 G C 1.371 176.255 174.900 -0.027 0.000 1.162 190 G CA 0.936 45.975 45.100 -0.101 0.000 0.777 190 G HN 0.570 nan 8.290 nan 0.000 0.539 191 N N 0.983 119.681 118.700 -0.003 0.000 2.120 191 N HA -0.085 4.654 4.740 -0.001 0.000 0.188 191 N C 1.780 177.319 175.510 0.048 0.000 1.024 191 N CA 1.187 54.256 53.050 0.032 0.000 0.852 191 N CB -0.274 38.234 38.487 0.035 0.000 1.003 191 N HN 0.156 nan 8.380 nan 0.000 0.424 192 D N 0.137 120.555 120.400 0.030 0.000 2.144 192 D HA -0.056 4.583 4.640 -0.001 0.000 0.199 192 D C 1.692 178.043 176.300 0.085 0.000 0.984 192 D CA 1.174 55.205 54.000 0.052 0.000 0.834 192 D CB -0.279 40.527 40.800 0.010 0.000 0.955 192 D HN 0.298 nan 8.370 nan 0.000 0.465 193 A N 0.394 123.235 122.820 0.035 0.000 1.929 193 A HA -0.141 4.178 4.320 -0.001 0.000 0.216 193 A C 2.053 179.718 177.584 0.134 0.000 1.176 193 A CA 0.933 52.999 52.037 0.049 0.000 0.628 193 A CB -0.291 18.683 19.000 -0.043 0.000 0.816 193 A HN 0.124 nan 8.150 nan 0.000 0.444 194 Q N -0.358 119.505 119.800 0.105 0.000 2.119 194 Q HA -0.167 4.172 4.340 -0.001 0.000 0.201 194 Q C 2.082 178.213 176.000 0.218 0.000 0.972 194 Q CA 1.607 57.493 55.803 0.139 0.000 0.847 194 Q CB -0.216 28.583 28.738 0.101 0.000 0.903 194 Q HN 0.782 nan 8.270 nan 0.000 0.433 195 K N 0.328 120.850 120.400 0.203 0.000 2.057 195 K HA -0.141 4.178 4.320 -0.001 0.000 0.206 195 K C 1.930 178.696 176.600 0.276 0.000 1.050 195 K CA 0.738 57.175 56.287 0.251 0.000 0.935 195 K CB -0.199 32.409 32.500 0.180 0.000 0.715 195 K HN 0.029 nan 8.250 nan 0.000 0.439 196 F N 1.787 121.803 119.950 0.111 0.000 2.126 196 F HA -0.168 4.359 4.527 -0.000 0.000 0.299 196 F C 1.721 177.581 175.800 0.100 0.000 1.096 196 F CA 1.457 59.504 58.000 0.077 0.000 1.255 196 F CB -0.044 38.970 39.000 0.024 0.000 0.997 196 F HN -0.006 nan 8.300 nan 0.000 0.479 197 I N -0.988 119.705 120.570 0.206 0.000 2.252 197 I HA -0.306 3.863 4.170 -0.001 0.000 0.245 197 I C 2.271 178.515 176.117 0.212 0.000 1.102 197 I CA 1.478 62.877 61.300 0.165 0.000 1.385 197 I CB -0.714 37.399 38.000 0.189 0.000 1.064 197 I HN 0.245 nan 8.210 nan 0.000 0.414 198 Y N 2.105 122.528 120.300 0.204 0.000 2.293 198 Y HA -0.183 4.366 4.550 -0.002 0.000 0.291 198 Y C 2.058 177.975 175.900 0.029 0.000 1.137 198 Y CA 1.426 59.669 58.100 0.238 0.000 1.202 198 Y CB -0.300 38.254 38.460 0.157 0.000 0.990 198 Y HN 0.191 nan 8.280 nan 0.000 0.537 199 E N -0.097 119.904 120.200 -0.331 0.000 2.502 199 E HA 0.011 4.360 4.350 -0.001 0.000 0.194 199 E C 0.120 176.509 176.600 -0.352 0.000 1.062 199 E CA 0.428 56.568 56.400 -0.434 0.000 0.867 199 E CB 0.100 29.659 29.700 -0.235 0.000 0.888 199 E HN 0.177 nan 8.360 nan 0.000 0.510 200 S N 0.490 116.027 115.700 -0.272 0.000 2.596 200 S HA 0.123 4.592 4.470 -0.001 0.000 0.318 200 S C 0.106 174.671 174.600 -0.058 0.000 1.097 200 S CA -0.761 57.324 58.200 -0.192 0.000 1.080 200 S CB 1.284 64.342 63.200 -0.237 0.000 0.991 200 S HN -0.134 nan 8.310 nan 0.000 0.471 201 D N 3.325 123.688 120.400 -0.062 0.000 2.133 201 D HA -0.136 4.503 4.640 -0.001 0.000 0.195 201 D C 1.985 178.334 176.300 0.083 0.000 0.997 201 D CA 1.636 55.642 54.000 0.010 0.000 0.840 201 D CB -0.083 40.703 40.800 -0.024 0.000 0.947 201 D HN 0.466 nan 8.370 nan 0.000 0.452 202 V N 0.490 120.442 119.914 0.064 0.000 2.358 202 V HA -0.192 3.927 4.120 -0.001 0.000 0.246 202 V C 2.573 178.781 176.094 0.190 0.000 1.047 202 V CA 1.106 63.484 62.300 0.131 0.000 1.035 202 V CB -0.614 31.264 31.823 0.092 0.000 0.658 202 V HN 0.224 nan 8.190 nan 0.000 0.452 203 L N -0.850 120.448 121.223 0.126 0.000 2.017 203 L HA -0.191 4.148 4.340 -0.001 0.000 0.208 203 L C 2.532 179.458 176.870 0.092 0.000 1.073 203 L CA 2.193 57.110 54.840 0.129 0.000 0.745 203 L CB -0.712 41.416 42.059 0.115 0.000 0.894 203 L HN 0.561 nan 8.230 nan 0.000 0.432 204 W N 2.250 123.543 121.300 -0.013 0.000 2.335 204 W HA -0.264 4.396 4.660 0.000 0.000 0.311 204 W C 2.460 178.951 176.519 -0.048 0.000 1.213 204 W CA 1.962 59.294 57.345 -0.022 0.000 1.274 204 W CB -0.219 29.209 29.460 -0.055 0.000 1.148 204 W HN 0.179 nan 8.180 nan 0.000 0.498 205 K N -0.521 119.886 120.400 0.011 0.000 2.113 205 K HA -0.224 4.095 4.320 -0.001 0.000 0.208 205 K C 1.132 177.455 176.600 -0.462 0.000 1.047 205 K CA 1.625 57.787 56.287 -0.209 0.000 0.928 205 K CB -0.553 31.794 32.500 -0.255 0.000 0.716 205 K HN 0.219 nan 8.250 nan 0.000 0.446 206 H N -0.099 118.908 119.070 -0.105 0.000 2.469 206 H HA 0.086 4.641 4.556 -0.001 0.000 0.286 206 H C 1.177 176.407 175.328 -0.163 0.000 1.106 206 H CA -0.038 55.946 56.048 -0.107 0.000 1.055 206 H CB 0.457 30.189 29.762 -0.049 0.000 1.618 206 H HN 0.321 nan 8.280 nan 0.000 0.559 207 R N 0.960 121.328 120.500 -0.221 0.000 2.170 207 R HA -0.135 4.205 4.340 -0.001 0.000 0.242 207 R C 1.623 177.773 176.300 -0.251 0.000 1.145 207 R CA 1.742 57.672 56.100 -0.283 0.000 0.984 207 R CB -0.420 29.539 30.300 -0.569 0.000 0.869 207 R HN 0.149 nan 8.270 nan 0.000 0.455 208 S N -0.319 115.257 115.700 -0.207 0.000 2.507 208 S HA -0.056 4.413 4.470 -0.001 0.000 0.235 208 S C 1.165 175.651 174.600 -0.191 0.000 0.988 208 S CA 1.092 59.195 58.200 -0.161 0.000 0.944 208 S CB -0.213 62.939 63.200 -0.080 0.000 0.762 208 S HN 0.574 nan 8.310 nan 0.000 0.526 209 N N 0.032 118.640 118.700 -0.154 0.000 2.236 209 N HA 0.392 5.131 4.740 -0.001 0.000 0.196 209 N C -0.719 174.664 175.510 -0.210 0.000 1.114 209 N CA -0.057 52.927 53.050 -0.111 0.000 0.859 209 N CB 0.381 38.882 38.487 0.023 0.000 0.982 209 N HN 0.415 nan 8.380 nan 0.000 0.493 210 I N 1.451 121.840 120.570 -0.303 0.000 2.354 210 I HA 0.180 4.349 4.170 -0.001 0.000 0.286 210 I C -0.591 175.328 176.117 -0.329 0.000 1.007 210 I CA -0.620 60.556 61.300 -0.208 0.000 1.167 210 I CB 0.837 38.788 38.000 -0.083 0.000 1.320 210 I HN 0.080 nan 8.210 nan 0.000 0.458 211 H N 5.980 125.021 119.070 -0.048 0.000 2.556 211 H HA 0.345 4.901 4.556 -0.001 0.000 0.310 211 H C -0.519 174.675 175.328 -0.223 0.000 1.057 211 H CA -0.668 55.322 56.048 -0.096 0.000 1.264 211 H CB 2.079 31.806 29.762 -0.059 0.000 1.404 211 H HN 0.222 nan 8.280 nan 0.000 0.462 212 V N 4.942 124.780 119.914 -0.126 0.000 2.406 212 V HA 0.084 4.203 4.120 -0.001 0.000 0.272 212 V C 0.349 176.247 176.094 -0.328 0.000 1.043 212 V CA -0.562 61.629 62.300 -0.182 0.000 0.915 212 V CB 1.357 33.118 31.823 -0.103 0.000 0.988 212 V HN 0.455 nan 8.190 nan 0.000 0.466 213 V N 5.621 125.311 119.914 -0.373 0.000 2.357 213 V HA 0.383 4.502 4.120 -0.001 0.000 0.284 213 V C 0.150 176.071 176.094 -0.289 0.000 1.018 213 V CA -0.994 61.056 62.300 -0.418 0.000 0.841 213 V CB 1.502 33.063 31.823 -0.437 0.000 0.991 213 V HN 0.820 nan 8.190 nan 0.000 0.437 214 N N 3.701 122.230 118.700 -0.286 0.000 2.513 214 N HA 0.123 4.862 4.740 -0.001 0.000 0.268 214 N C -0.028 175.140 175.510 -0.570 0.000 1.180 214 N CA -0.043 52.679 53.050 -0.546 0.000 0.948 214 N CB 1.526 39.485 38.487 -0.880 0.000 1.083 214 N HN 0.820 nan 8.380 nan 0.000 0.455 215 E N 2.102 121.959 120.200 -0.571 0.000 2.103 215 E HA 0.108 4.458 4.350 -0.001 0.000 0.254 215 E C -0.094 176.278 176.600 -0.380 0.000 0.940 215 E CA -0.576 55.622 56.400 -0.336 0.000 0.771 215 E CB 0.191 29.768 29.700 -0.204 0.000 1.153 215 E HN 0.559 nan 8.360 nan 0.000 0.428 216 W N 3.443 124.753 121.300 0.016 0.000 2.467 216 W HA 0.123 4.783 4.660 -0.002 0.000 0.275 216 W C 0.588 177.115 176.519 0.012 0.000 1.239 216 W CA -0.398 56.956 57.345 0.015 0.000 1.266 216 W CB 0.330 29.803 29.460 0.021 0.000 1.112 216 W HN 0.426 nan 8.180 nan 0.000 0.576 217 I N 1.724 122.396 120.570 0.170 0.000 2.269 217 I HA 0.186 4.355 4.170 -0.001 0.000 0.293 217 I C 0.664 176.812 176.117 0.052 0.000 1.106 217 I CA -0.574 60.792 61.300 0.110 0.000 1.248 217 I CB 0.050 38.105 38.000 0.091 0.000 1.444 217 I HN -0.172 nan 8.210 nan 0.000 0.497 218 A N 5.930 128.778 122.820 0.046 0.000 2.522 218 A HA 0.267 4.586 4.320 -0.001 0.000 0.256 218 A C -0.014 177.571 177.584 0.002 0.000 1.086 218 A CA 0.197 52.239 52.037 0.008 0.000 0.763 218 A CB -0.183 18.826 19.000 0.015 0.000 1.024 218 A HN 0.683 nan 8.150 nan 0.000 0.502 219 N N 1.115 119.803 118.700 -0.019 0.000 2.371 219 N HA 0.359 5.098 4.740 -0.001 0.000 0.291 219 N C -1.628 173.856 175.510 -0.043 0.000 1.053 219 N CA -0.419 52.619 53.050 -0.021 0.000 0.870 219 N CB 2.014 40.492 38.487 -0.015 0.000 1.503 219 N HN 0.664 nan 8.380 nan 0.000 0.485 220 D N 2.518 122.894 120.400 -0.040 0.000 2.963 220 D HA 0.283 4.922 4.640 -0.001 0.000 0.361 220 D C -0.442 175.825 176.300 -0.056 0.000 1.317 220 D CA -0.213 53.756 54.000 -0.053 0.000 0.832 220 D CB -0.222 40.553 40.800 -0.041 0.000 1.135 220 D HN 0.465 nan 8.370 nan 0.000 0.476 221 I N 1.724 122.253 120.570 -0.068 0.000 2.270 221 I HA 0.065 4.235 4.170 -0.001 0.000 0.294 221 I C 0.807 176.865 176.117 -0.098 0.000 1.164 221 I CA -0.351 60.909 61.300 -0.066 0.000 1.680 221 I CB -0.440 37.527 38.000 -0.055 0.000 1.494 221 I HN 0.184 nan 8.210 nan 0.000 0.767 222 S N 2.049 117.702 115.700 -0.079 0.000 2.576 222 S HA 0.148 4.618 4.470 -0.001 0.000 0.276 222 S C 1.271 175.840 174.600 -0.052 0.000 1.339 222 S CA -0.572 57.584 58.200 -0.072 0.000 1.039 222 S CB 1.601 64.768 63.200 -0.055 0.000 0.902 222 S HN 0.472 nan 8.310 nan 0.000 0.516 223 S N 2.426 118.114 115.700 -0.020 0.000 2.368 223 S HA -0.103 4.366 4.470 -0.001 0.000 0.225 223 S C 1.964 176.509 174.600 -0.090 0.000 1.030 223 S CA 1.726 59.908 58.200 -0.031 0.000 0.999 223 S CB -0.901 62.312 63.200 0.022 0.000 0.844 223 S HN 0.889 nan 8.310 nan 0.000 0.459 224 T N 2.071 116.588 114.554 -0.061 0.000 2.720 224 T HA -0.098 4.251 4.350 -0.001 0.000 0.268 224 T C 1.775 176.436 174.700 -0.065 0.000 1.037 224 T CA 1.294 63.357 62.100 -0.062 0.000 1.144 224 T CB -0.197 68.648 68.868 -0.039 0.000 0.864 224 T HN 0.402 nan 8.240 nan 0.000 0.444 225 K N 0.222 120.588 120.400 -0.056 0.000 2.155 225 K HA 0.051 4.370 4.320 -0.001 0.000 0.203 225 K C 2.134 178.699 176.600 -0.058 0.000 1.052 225 K CA 0.678 56.937 56.287 -0.047 0.000 0.948 225 K CB -0.081 32.397 32.500 -0.037 0.000 0.728 225 K HN 0.211 nan 8.250 nan 0.000 0.448 226 I N 1.449 121.972 120.570 -0.079 0.000 2.179 226 I HA -0.246 3.923 4.170 -0.001 0.000 0.242 226 I C 2.105 178.140 176.117 -0.137 0.000 1.088 226 I CA 1.526 62.770 61.300 -0.093 0.000 1.357 226 I CB -0.908 37.028 38.000 -0.106 0.000 1.051 226 I HN 0.173 nan 8.210 nan 0.000 0.409 227 R N 0.117 120.483 120.500 -0.224 0.000 2.096 227 R HA -0.192 4.148 4.340 -0.001 0.000 0.235 227 R C 2.345 178.601 176.300 -0.073 0.000 1.127 227 R CA 1.301 57.260 56.100 -0.236 0.000 0.968 227 R CB -0.410 29.722 30.300 -0.281 0.000 0.861 227 R HN 0.295 nan 8.270 nan 0.000 0.440 228 R N 0.979 121.445 120.500 -0.057 0.000 2.073 228 R HA -0.122 4.218 4.340 -0.001 0.000 0.234 228 R C 2.220 178.513 176.300 -0.012 0.000 1.134 228 R CA 1.649 57.735 56.100 -0.023 0.000 0.952 228 R CB -0.328 29.959 30.300 -0.023 0.000 0.850 228 R HN 0.225 nan 8.270 nan 0.000 0.433 229 A N 0.671 123.480 122.820 -0.018 0.000 1.902 229 A HA -0.132 4.188 4.320 -0.001 0.000 0.217 229 A C 2.187 179.774 177.584 0.006 0.000 1.181 229 A CA 1.423 53.457 52.037 -0.006 0.000 0.623 229 A CB -0.570 18.424 19.000 -0.009 0.000 0.818 229 A HN 0.368 nan 8.150 nan 0.000 0.443 230 L N -1.232 119.997 121.223 0.010 0.000 2.056 230 L HA -0.151 4.188 4.340 -0.001 0.000 0.207 230 L C 2.817 179.715 176.870 0.047 0.000 1.078 230 L CA 1.300 56.165 54.840 0.042 0.000 0.749 230 L CB -0.472 41.640 42.059 0.088 0.000 0.901 230 L HN 0.322 nan 8.230 nan 0.000 0.433 231 R N 0.093 120.620 120.500 0.045 0.000 2.127 231 R HA -0.140 4.199 4.340 -0.001 0.000 0.238 231 R C 1.911 178.226 176.300 0.025 0.000 1.134 231 R CA 1.165 57.290 56.100 0.041 0.000 0.975 231 R CB -0.216 30.106 30.300 0.036 0.000 0.865 231 R HN 0.352 nan 8.270 nan 0.000 0.447 232 R N -0.442 120.069 120.500 0.018 0.000 2.356 232 R HA 0.089 4.428 4.340 -0.001 0.000 0.234 232 R C 0.727 177.034 176.300 0.012 0.000 0.929 232 R CA 0.434 56.542 56.100 0.013 0.000 1.084 232 R CB 0.630 30.935 30.300 0.009 0.000 1.105 232 R HN 0.327 nan 8.270 nan 0.000 0.515 233 G N 1.444 110.253 108.800 0.015 0.000 2.198 233 G HA2 -0.332 3.627 3.960 -0.001 0.000 0.260 233 G HA3 -0.332 3.627 3.960 -0.001 0.000 0.260 233 G C -0.130 174.777 174.900 0.011 0.000 1.025 233 G CA 0.154 45.261 45.100 0.012 0.000 0.769 233 G HN 0.376 nan 8.290 nan 0.000 0.507 234 Q N -0.139 119.668 119.800 0.012 0.000 2.227 234 Q HA 0.566 4.906 4.340 -0.001 0.000 0.245 234 Q C 0.600 176.606 176.000 0.010 0.000 0.926 234 Q CA -0.087 55.723 55.803 0.011 0.000 0.895 234 Q CB 1.466 30.210 28.738 0.010 0.000 1.230 234 Q HN 0.304 nan 8.270 nan 0.000 0.450 235 S N 1.274 116.981 115.700 0.011 0.000 2.549 235 S HA 0.160 4.629 4.470 -0.001 0.000 0.279 235 S C 0.510 175.112 174.600 0.003 0.000 1.321 235 S CA -0.412 57.791 58.200 0.005 0.000 1.054 235 S CB 0.088 63.295 63.200 0.012 0.000 0.899 235 S HN 0.606 nan 8.310 nan 0.000 0.497 236 I N 1.831 122.393 120.570 -0.013 0.000 3.936 236 I HA 0.474 4.643 4.170 -0.001 0.000 0.330 236 I C 0.480 176.570 176.117 -0.046 0.000 1.509 236 I CA -0.802 60.491 61.300 -0.010 0.000 1.126 236 I CB 0.033 38.031 38.000 -0.003 0.000 1.115 236 I HN 0.422 nan 8.210 nan 0.000 0.424 237 R N 1.289 121.724 120.500 -0.108 0.000 2.570 237 R HA 0.065 4.405 4.340 -0.001 0.000 0.277 237 R C -0.323 175.809 176.300 -0.281 0.000 1.039 237 R CA 0.768 56.673 56.100 -0.325 0.000 1.065 237 R CB 0.058 30.044 30.300 -0.524 0.000 0.964 237 R HN 0.439 nan 8.270 nan 0.000 0.428 238 Y N 0.677 120.991 120.300 0.023 0.000 4.936 238 Y HA -0.330 4.220 4.550 -0.001 0.000 0.260 238 Y C 0.617 176.528 175.900 0.019 0.000 0.928 238 Y CA 0.584 58.697 58.100 0.021 0.000 1.869 238 Y CB -1.536 36.935 38.460 0.018 0.000 1.344 238 Y HN 0.540 nan 8.280 nan 0.000 0.521 239 L N -0.679 120.594 121.223 0.083 0.000 2.470 239 L HA 0.272 4.611 4.340 -0.001 0.000 0.219 239 L C 0.862 177.758 176.870 0.043 0.000 1.071 239 L CA 0.569 55.445 54.840 0.059 0.000 0.850 239 L CB 0.581 42.661 42.059 0.035 0.000 1.040 239 L HN 0.116 nan 8.230 nan 0.000 0.475 240 V N -4.876 115.056 119.914 0.031 0.000 3.102 240 V HA 0.645 4.764 4.120 -0.001 0.000 0.312 240 V C -2.805 173.303 176.094 0.024 0.000 1.135 240 V CA -2.506 59.818 62.300 0.040 0.000 1.022 240 V CB 1.472 33.323 31.823 0.047 0.000 1.056 240 V HN -0.192 nan 8.190 nan 0.000 0.436 241 P HA 0.245 nan 4.420 nan 0.000 0.269 241 P C -0.037 177.261 177.300 -0.002 0.000 1.215 241 P CA 0.099 63.208 63.100 0.016 0.000 0.780 241 P CB 0.501 32.207 31.700 0.010 0.000 0.898 242 D N 0.807 121.198 120.400 -0.014 0.000 2.116 242 D HA -0.146 4.494 4.640 -0.001 0.000 0.193 242 D C 1.824 178.126 176.300 0.002 0.000 0.998 242 D CA 1.503 55.485 54.000 -0.030 0.000 0.836 242 D CB -0.378 40.408 40.800 -0.023 0.000 0.951 242 D HN 0.321 nan 8.370 nan 0.000 0.449 243 L N 0.016 121.247 121.223 0.014 0.000 2.083 243 L HA -0.140 4.199 4.340 -0.001 0.000 0.209 243 L C 2.477 179.389 176.870 0.070 0.000 1.083 243 L CA 0.496 55.357 54.840 0.035 0.000 0.752 243 L CB -0.245 41.822 42.059 0.013 0.000 0.899 243 L HN -0.028 nan 8.230 nan 0.000 0.433 244 V N -0.444 119.502 119.914 0.052 0.000 2.379 244 V HA -0.268 3.851 4.120 -0.001 0.000 0.245 244 V C 2.469 178.640 176.094 0.127 0.000 1.044 244 V CA 1.731 64.084 62.300 0.087 0.000 1.036 244 V CB -0.453 31.405 31.823 0.058 0.000 0.664 244 V HN 0.536 nan 8.190 nan 0.000 0.453 245 Q N 0.154 119.997 119.800 0.071 0.000 2.124 245 Q HA -0.268 4.071 4.340 -0.001 0.000 0.202 245 Q C 2.128 178.169 176.000 0.067 0.000 0.977 245 Q CA 2.108 57.945 55.803 0.056 0.000 0.850 245 Q CB -0.040 28.692 28.738 -0.010 0.000 0.901 245 Q HN 0.731 nan 8.270 nan 0.000 0.429 246 E N -0.607 119.631 120.200 0.065 0.000 2.106 246 E HA -0.193 4.157 4.350 -0.001 0.000 0.192 246 E C 1.730 178.392 176.600 0.103 0.000 0.984 246 E CA 1.224 57.659 56.400 0.057 0.000 0.806 246 E CB -0.225 29.503 29.700 0.046 0.000 0.750 246 E HN 0.408 nan 8.360 nan 0.000 0.458 247 Y N 0.974 121.307 120.300 0.054 0.000 2.181 247 Y HA -0.185 4.364 4.550 -0.001 0.000 0.288 247 Y C 1.871 177.867 175.900 0.161 0.000 1.146 247 Y CA 1.372 59.553 58.100 0.135 0.000 1.164 247 Y CB -0.000 38.533 38.460 0.121 0.000 0.982 247 Y HN -0.023 nan 8.280 nan 0.000 0.515 248 I N -0.035 120.665 120.570 0.216 0.000 2.226 248 I HA -0.289 3.880 4.170 -0.001 0.000 0.245 248 I C 2.433 178.558 176.117 0.014 0.000 1.100 248 I CA 1.842 63.214 61.300 0.121 0.000 1.374 248 I CB -0.369 37.755 38.000 0.207 0.000 1.057 248 I HN 0.297 nan 8.210 nan 0.000 0.413 249 E N 1.199 121.404 120.200 0.009 0.000 2.051 249 E HA -0.286 4.063 4.350 -0.001 0.000 0.192 249 E C 2.232 178.767 176.600 -0.107 0.000 0.991 249 E CA 1.306 57.687 56.400 -0.033 0.000 0.799 249 E CB 0.028 29.715 29.700 -0.023 0.000 0.748 249 E HN 0.241 nan 8.360 nan 0.000 0.449 250 K N -0.486 119.805 120.400 -0.182 0.000 2.147 250 K HA -0.160 4.159 4.320 -0.001 0.000 0.205 250 K C 1.297 177.588 176.600 -0.514 0.000 1.049 250 K CA 1.370 57.446 56.287 -0.352 0.000 0.936 250 K CB 0.026 32.255 32.500 -0.452 0.000 0.722 250 K HN 0.330 nan 8.250 nan 0.000 0.446 251 H N 0.041 118.940 119.070 -0.284 0.000 2.652 251 H HA 0.146 4.701 4.556 -0.001 0.000 0.274 251 H C -0.184 175.003 175.328 -0.235 0.000 1.021 251 H CA -0.050 55.817 56.048 -0.301 0.000 1.187 251 H CB 0.353 29.813 29.762 -0.504 0.000 1.505 251 H HN 0.252 nan 8.280 nan 0.000 0.530 252 N N 1.555 120.201 118.700 -0.090 0.000 2.714 252 N HA -0.194 4.546 4.740 -0.001 0.000 0.252 252 N C 1.185 176.622 175.510 -0.122 0.000 1.014 252 N CA 0.266 53.273 53.050 -0.072 0.000 0.735 252 N CB -1.274 37.180 38.487 -0.055 0.000 0.924 252 N HN 0.429 nan 8.380 nan 0.000 0.540 253 L N -1.366 119.728 121.223 -0.215 0.000 2.083 253 L HA -0.126 4.213 4.340 -0.001 0.000 0.209 253 L C 0.542 177.089 176.870 -0.538 0.000 1.083 253 L CA 1.498 56.063 54.840 -0.459 0.000 0.752 253 L CB -0.207 41.446 42.059 -0.677 0.000 0.899 253 L HN 0.254 nan 8.230 nan 0.000 0.433 254 Y N -0.275 120.015 120.300 -0.018 0.000 2.331 254 Y HA 0.368 4.917 4.550 -0.001 0.000 0.338 254 Y C 0.438 176.337 175.900 -0.003 0.000 0.976 254 Y CA -0.597 57.503 58.100 -0.001 0.000 1.137 254 Y CB 1.549 40.016 38.460 0.010 0.000 1.172 254 Y HN -0.017 nan 8.280 nan 0.000 0.478 255 S N -0.370 115.412 115.700 0.137 0.000 2.752 255 S HA 0.340 4.809 4.470 -0.001 0.000 0.284 255 S C 0.280 174.920 174.600 0.068 0.000 1.189 255 S CA -0.690 57.556 58.200 0.077 0.000 0.835 255 S CB 1.209 64.428 63.200 0.032 0.000 1.192 255 S HN 0.383 nan 8.310 nan 0.000 0.506 256 S N 0.531 116.256 115.700 0.042 0.000 2.382 256 S HA -0.094 4.375 4.470 -0.001 0.000 0.228 256 S C 1.638 176.256 174.600 0.029 0.000 1.027 256 S CA 1.568 59.787 58.200 0.032 0.000 0.991 256 S CB -0.607 62.605 63.200 0.020 0.000 0.823 256 S HN 0.746 nan 8.310 nan 0.000 0.469 257 E N 1.284 121.498 120.200 0.023 0.000 2.031 257 E HA -0.164 4.185 4.350 -0.001 0.000 0.193 257 E C 2.253 178.868 176.600 0.024 0.000 0.994 257 E CA 1.497 57.907 56.400 0.017 0.000 0.800 257 E CB -0.179 29.526 29.700 0.008 0.000 0.752 257 E HN 0.599 nan 8.360 nan 0.000 0.447 258 S N 0.503 116.222 115.700 0.032 0.000 2.383 258 S HA -0.228 4.241 4.470 -0.001 0.000 0.229 258 S C 1.918 176.561 174.600 0.072 0.000 1.030 258 S CA 1.501 59.728 58.200 0.044 0.000 1.002 258 S CB -0.336 62.887 63.200 0.038 0.000 0.829 258 S HN 0.195 nan 8.310 nan 0.000 0.467 259 E N 1.604 121.851 120.200 0.079 0.000 2.333 259 E HA -0.073 4.277 4.350 -0.001 0.000 0.198 259 E C 1.081 177.702 176.600 0.036 0.000 1.007 259 E CA 1.041 57.481 56.400 0.066 0.000 0.845 259 E CB -0.409 29.324 29.700 0.055 0.000 0.766 259 E HN 0.577 nan 8.360 nan 0.000 0.507 260 D N -0.364 120.052 120.400 0.026 0.000 2.350 260 D HA 0.011 4.650 4.640 -0.001 0.000 0.213 260 D C 0.053 176.357 176.300 0.007 0.000 1.031 260 D CA 0.055 54.062 54.000 0.011 0.000 0.861 260 D CB 0.091 40.895 40.800 0.007 0.000 0.926 260 D HN 0.105 nan 8.370 nan 0.000 0.520 261 R N 1.471 121.981 120.500 0.016 0.000 2.638 261 R HA -0.042 4.297 4.340 -0.001 0.000 0.268 261 R C 0.773 177.071 176.300 -0.004 0.000 1.006 261 R CA 0.237 56.344 56.100 0.011 0.000 1.088 261 R CB 0.188 30.504 30.300 0.027 0.000 0.950 261 R HN 0.030 nan 8.270 nan 0.000 0.419 262 N N -1.155 117.536 118.700 -0.015 0.000 2.815 262 N HA -0.211 4.528 4.740 -0.001 0.000 0.247 262 N C -0.563 174.920 175.510 -0.044 0.000 1.030 262 N CA 1.313 54.341 53.050 -0.036 0.000 0.881 262 N CB -1.123 37.333 38.487 -0.052 0.000 1.134 262 N HN 0.764 nan 8.380 nan 0.000 0.582 263 A N 0.254 123.056 122.820 -0.030 0.000 2.567 263 A HA 0.409 4.728 4.320 -0.001 0.000 0.240 263 A C 1.713 179.275 177.584 -0.037 0.000 1.053 263 A CA 1.503 53.521 52.037 -0.032 0.000 0.755 263 A CB -0.294 18.694 19.000 -0.020 0.000 0.978 263 A HN 1.249 nan 8.150 nan 0.000 0.507 264 G N 1.015 109.789 108.800 -0.043 0.000 2.245 264 G HA2 -0.214 3.745 3.960 -0.001 0.000 0.264 264 G HA3 -0.214 3.745 3.960 -0.001 0.000 0.264 264 G C 0.352 175.220 174.900 -0.054 0.000 0.985 264 G CA 0.341 45.415 45.100 -0.043 0.000 0.625 264 G HN 1.500 nan 8.290 nan 0.000 0.536 265 V N 1.844 121.718 119.914 -0.066 0.000 2.732 265 V HA 0.517 4.636 4.120 -0.001 0.000 0.297 265 V C 1.136 177.164 176.094 -0.110 0.000 1.060 265 V CA -0.505 61.748 62.300 -0.080 0.000 1.038 265 V CB 1.634 33.408 31.823 -0.082 0.000 1.003 265 V HN 0.313 nan 8.190 nan 0.000 0.481 266 I N 3.727 124.227 120.570 -0.116 0.000 2.395 266 I HA 0.180 4.350 4.170 -0.001 0.000 0.289 266 I C 0.088 176.074 176.117 -0.218 0.000 1.023 266 I CA -0.475 60.739 61.300 -0.144 0.000 1.350 266 I CB 1.158 39.090 38.000 -0.113 0.000 1.409 266 I HN 0.442 nan 8.210 nan 0.000 0.507 267 L N 6.425 127.474 121.223 -0.291 0.000 2.578 267 L HA -0.056 4.284 4.340 -0.001 0.000 0.279 267 L C 1.488 178.073 176.870 -0.475 0.000 1.227 267 L CA 0.825 55.377 54.840 -0.480 0.000 0.900 267 L CB 0.737 42.477 42.059 -0.531 0.000 1.144 267 L HN 0.842 nan 8.230 nan 0.000 0.496 268 A N 6.379 128.853 122.820 -0.577 0.000 1.894 268 A HA -0.215 4.104 4.320 -0.001 0.000 0.220 268 A C -0.527 176.777 177.584 -0.467 0.000 1.237 268 A CA 2.338 54.097 52.037 -0.463 0.000 0.660 268 A CB -2.195 16.520 19.000 -0.475 0.000 0.835 268 A HN 0.871 nan 8.150 nan 0.000 0.461 269 P HA -0.148 nan 4.420 nan 0.000 0.215 269 P C 1.567 178.732 177.300 -0.225 0.000 1.157 269 P CA 1.084 63.883 63.100 -0.502 0.000 0.868 269 P CB -0.207 31.121 31.700 -0.620 0.000 0.788 270 L N -1.079 119.999 121.223 -0.241 0.000 1.989 270 L HA -0.246 4.093 4.340 -0.001 0.000 0.211 270 L C 2.777 179.586 176.870 -0.100 0.000 1.071 270 L CA 1.645 56.402 54.840 -0.138 0.000 0.749 270 L CB -1.139 40.835 42.059 -0.143 0.000 0.890 270 L HN -0.008 nan 8.230 nan 0.000 0.431 271 Q N 0.634 120.361 119.800 -0.123 0.000 2.061 271 Q HA -0.255 4.084 4.340 -0.001 0.000 0.204 271 Q C 2.254 178.232 176.000 -0.037 0.000 0.984 271 Q CA 1.921 57.678 55.803 -0.077 0.000 0.846 271 Q CB -0.246 28.439 28.738 -0.088 0.000 0.902 271 Q HN 0.263 nan 8.270 nan 0.000 0.421 272 R N -0.658 119.828 120.500 -0.024 0.000 2.075 272 R HA -0.058 4.282 4.340 -0.001 0.000 0.232 272 R C 1.411 177.731 176.300 0.032 0.000 1.126 272 R CA 1.530 57.647 56.100 0.028 0.000 0.963 272 R CB -0.123 30.233 30.300 0.094 0.000 0.858 272 R HN 0.324 nan 8.270 nan 0.000 0.435 273 N N -0.533 118.180 118.700 0.022 0.000 2.457 273 N HA -0.060 4.679 4.740 -0.001 0.000 0.180 273 N C 1.100 176.623 175.510 0.021 0.000 1.050 273 N CA 1.085 54.155 53.050 0.033 0.000 0.906 273 N CB 0.160 38.670 38.487 0.038 0.000 0.968 273 N HN 0.203 nan 8.380 nan 0.000 0.445 274 T N 0.272 114.829 114.554 0.004 0.000 3.009 274 T HA 0.243 4.592 4.350 -0.001 0.000 0.258 274 T C 0.985 175.689 174.700 0.005 0.000 1.063 274 T CA 0.235 62.337 62.100 0.002 0.000 1.139 274 T CB 0.195 69.056 68.868 -0.011 0.000 0.890 274 T HN 0.242 nan 8.240 nan 0.000 0.471 275 A N 0.000 122.823 122.820 0.005 0.000 2.254 275 A HA 0.000 4.319 4.320 -0.001 0.000 0.244 275 A CA 0.000 52.042 52.037 0.008 0.000 0.836 275 A CB 0.000 19.004 19.000 0.006 0.000 0.831 275 A HN 0.000 nan 8.150 nan 0.000 0.486