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 1xhe_1_B DATA FIRST_RESID 2 DATA SEQUENCE QTPHILIVED ELVTRNTLKS IFEAEGYDVF EATDGAEMHQ ILSEYDINLV DATA SEQUENCE IMDINLPGKN GLLLARELRE QANVALMFLT GRDNEVDKIL GLEIGADDYI DATA SEQUENCE TKPFNPRELT IRARNLLSRT MQ 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 2 Q HA 0.000 nan 4.340 nan 0.000 0.214 2 Q C 0.000 175.963 176.000 -0.062 0.000 1.003 2 Q CA 0.000 55.770 55.803 -0.055 0.000 1.022 2 Q CB 0.000 28.688 28.738 -0.083 0.000 1.108 3 T N 4.835 119.364 114.554 -0.041 0.000 2.761 3 T HA 0.164 4.515 4.350 0.001 0.000 0.287 3 T C -2.226 172.433 174.700 -0.067 0.000 0.931 3 T CA -0.638 61.468 62.100 0.010 0.000 1.164 3 T CB -0.103 68.831 68.868 0.110 0.000 0.876 3 T HN 0.216 nan 8.240 nan 0.000 0.534 4 P HA 0.106 nan 4.420 nan 0.000 0.268 4 P C -0.500 176.770 177.300 -0.050 0.000 1.205 4 P CA -0.088 62.834 63.100 -0.298 0.000 0.771 4 P CB 0.460 31.718 31.700 -0.736 0.000 0.858 5 H N 1.650 120.632 119.070 -0.148 0.000 2.505 5 H HA 0.519 5.076 4.556 0.001 0.000 0.338 5 H C -0.323 174.979 175.328 -0.043 0.000 1.057 5 H CA -0.880 55.180 56.048 0.021 0.000 1.202 5 H CB 1.842 31.646 29.762 0.070 0.000 1.466 5 H HN 0.344 nan 8.280 nan 0.000 0.499 6 I N 4.561 125.217 120.570 0.143 0.000 2.569 6 I HA 0.221 4.392 4.170 0.001 0.000 0.296 6 I C -1.484 174.667 176.117 0.056 0.000 1.028 6 I CA -1.156 60.130 61.300 -0.023 0.000 1.082 6 I CB 1.763 39.627 38.000 -0.227 0.000 1.264 6 I HN 0.382 nan 8.210 nan 0.000 0.429 7 L N 8.701 129.901 121.223 -0.038 0.000 2.325 7 L HA 0.582 4.923 4.340 0.001 0.000 0.281 7 L C -1.328 175.503 176.870 -0.065 0.000 1.004 7 L CA -0.124 54.712 54.840 -0.006 0.000 0.823 7 L CB 1.299 43.328 42.059 -0.050 0.000 1.236 7 L HN 0.415 nan 8.230 nan 0.000 0.415 8 I N 6.007 126.558 120.570 -0.032 0.000 2.312 8 I HA 0.338 4.508 4.170 0.001 0.000 0.290 8 I C -0.587 175.517 176.117 -0.022 0.000 1.008 8 I CA -0.764 60.512 61.300 -0.041 0.000 1.226 8 I CB 1.590 39.583 38.000 -0.012 0.000 1.371 8 I HN 0.288 nan 8.210 nan 0.000 0.468 9 V N 5.640 125.532 119.914 -0.036 0.000 2.304 9 V HA 0.416 4.537 4.120 0.001 0.000 0.269 9 V C -0.273 175.818 176.094 -0.004 0.000 1.036 9 V CA -0.304 61.982 62.300 -0.023 0.000 0.840 9 V CB 0.666 32.464 31.823 -0.043 0.000 1.036 9 V HN 0.711 nan 8.190 nan 0.000 0.466 10 E N 3.349 123.555 120.200 0.009 0.000 2.307 10 E HA 0.271 4.622 4.350 0.001 0.000 0.280 10 E C 0.215 176.829 176.600 0.023 0.000 0.900 10 E CA -0.487 55.925 56.400 0.020 0.000 0.790 10 E CB 1.641 31.356 29.700 0.025 0.000 1.261 10 E HN 0.537 nan 8.360 nan 0.000 0.405 11 D N 3.314 123.729 120.400 0.025 0.000 2.249 11 D HA -0.084 4.557 4.640 0.001 0.000 0.205 11 D C -0.395 175.920 176.300 0.025 0.000 0.962 11 D CA 0.422 54.436 54.000 0.024 0.000 0.860 11 D CB 0.090 40.904 40.800 0.024 0.000 0.955 11 D HN 0.531 nan 8.370 nan 0.000 0.505 12 E N 0.587 120.804 120.200 0.028 0.000 2.265 12 E HA 0.082 4.432 4.350 0.001 0.000 0.272 12 E C 0.856 177.474 176.600 0.029 0.000 1.067 12 E CA -0.439 55.978 56.400 0.029 0.000 0.900 12 E CB 1.796 31.516 29.700 0.033 0.000 1.017 12 E HN 0.034 nan 8.360 nan 0.000 0.431 13 L N 5.061 126.298 121.223 0.024 0.000 2.042 13 L HA -0.219 4.121 4.340 0.001 0.000 0.210 13 L C 1.742 178.628 176.870 0.025 0.000 1.076 13 L CA 1.687 56.540 54.840 0.022 0.000 0.749 13 L CB -0.188 41.880 42.059 0.016 0.000 0.893 13 L HN 0.472 nan 8.230 nan 0.000 0.432 14 V N -0.683 119.247 119.914 0.026 0.000 2.223 14 V HA -0.324 3.797 4.120 0.001 0.000 0.244 14 V C 2.470 178.590 176.094 0.043 0.000 1.045 14 V CA 2.338 64.655 62.300 0.027 0.000 1.000 14 V CB -1.142 30.694 31.823 0.022 0.000 0.635 14 V HN 0.554 nan 8.190 nan 0.000 0.445 15 T N -0.293 114.294 114.554 0.055 0.000 2.649 15 T HA -0.340 4.010 4.350 0.001 0.000 0.268 15 T C 2.015 176.768 174.700 0.087 0.000 1.036 15 T CA 2.246 64.398 62.100 0.086 0.000 1.157 15 T CB -0.358 68.561 68.868 0.086 0.000 0.861 15 T HN 0.369 nan 8.240 nan 0.000 0.445 16 R N 0.779 121.316 120.500 0.062 0.000 2.092 16 R HA -0.012 4.329 4.340 0.001 0.000 0.231 16 R C 2.260 178.595 176.300 0.058 0.000 1.119 16 R CA 1.561 57.695 56.100 0.057 0.000 0.970 16 R CB -0.228 30.095 30.300 0.037 0.000 0.864 16 R HN 0.523 nan 8.270 nan 0.000 0.440 17 N N -1.035 117.692 118.700 0.045 0.000 2.188 17 N HA -0.115 4.626 4.740 0.001 0.000 0.184 17 N C 1.368 176.907 175.510 0.048 0.000 1.018 17 N CA 1.677 54.748 53.050 0.036 0.000 0.858 17 N CB 0.000 38.500 38.487 0.021 0.000 0.989 17 N HN 0.157 nan 8.380 nan 0.000 0.426 18 T N 1.683 116.274 114.554 0.062 0.000 2.580 18 T HA -0.141 4.210 4.350 0.001 0.000 0.265 18 T C 1.787 176.552 174.700 0.108 0.000 1.063 18 T CA 0.861 63.005 62.100 0.075 0.000 1.170 18 T CB -0.390 68.538 68.868 0.099 0.000 0.863 18 T HN 0.034 nan 8.240 nan 0.000 0.418 19 L N 1.388 122.708 121.223 0.162 0.000 2.021 19 L HA -0.117 4.223 4.340 0.001 0.000 0.215 19 L C 2.436 179.460 176.870 0.255 0.000 1.074 19 L CA 1.804 56.778 54.840 0.222 0.000 0.760 19 L CB -1.080 41.100 42.059 0.202 0.000 0.889 19 L HN 0.297 nan 8.230 nan 0.000 0.433 20 K N -0.653 119.845 120.400 0.163 0.000 2.057 20 K HA -0.177 4.144 4.320 0.001 0.000 0.207 20 K C 2.276 178.934 176.600 0.097 0.000 1.049 20 K CA 1.755 58.122 56.287 0.132 0.000 0.931 20 K CB -0.034 32.499 32.500 0.056 0.000 0.714 20 K HN 0.452 nan 8.250 nan 0.000 0.440 21 S N 0.518 116.249 115.700 0.051 0.000 2.387 21 S HA -0.114 4.356 4.470 0.001 0.000 0.226 21 S C 2.039 176.620 174.600 -0.033 0.000 1.026 21 S CA 1.013 59.218 58.200 0.008 0.000 0.972 21 S CB -0.585 62.612 63.200 -0.005 0.000 0.814 21 S HN 0.354 nan 8.310 nan 0.000 0.477 22 I N 0.423 120.961 120.570 -0.054 0.000 2.145 22 I HA -0.207 3.963 4.170 0.001 0.000 0.244 22 I C 2.082 177.980 176.117 -0.365 0.000 1.075 22 I CA 1.843 63.015 61.300 -0.212 0.000 1.332 22 I CB -0.442 37.398 38.000 -0.266 0.000 1.033 22 I HN 0.248 nan 8.210 nan 0.000 0.410 23 F N 0.270 120.152 119.950 -0.114 0.000 2.512 23 F HA -0.036 4.492 4.527 0.001 0.000 0.296 23 F C 2.413 178.094 175.800 -0.199 0.000 1.110 23 F CA 0.691 58.548 58.000 -0.238 0.000 1.446 23 F CB -0.325 38.614 39.000 -0.101 0.000 1.092 23 F HN -0.009 nan 8.300 nan 0.000 0.554 24 E N 0.302 120.534 120.200 0.054 0.000 2.106 24 E HA -0.145 4.205 4.350 0.001 0.000 0.192 24 E C 2.322 178.904 176.600 -0.029 0.000 0.984 24 E CA 0.862 57.279 56.400 0.029 0.000 0.806 24 E CB -0.200 29.508 29.700 0.013 0.000 0.750 24 E HN 0.318 nan 8.360 nan 0.000 0.458 25 A N 1.039 123.812 122.820 -0.078 0.000 2.178 25 A HA -0.154 4.166 4.320 0.001 0.000 0.218 25 A C 1.535 179.041 177.584 -0.131 0.000 1.157 25 A CA 1.031 53.011 52.037 -0.096 0.000 0.689 25 A CB -0.098 18.838 19.000 -0.106 0.000 0.787 25 A HN 0.051 nan 8.150 nan 0.000 0.465 26 E N -1.255 118.809 120.200 -0.227 0.000 2.479 26 E HA 0.198 4.549 4.350 0.001 0.000 0.193 26 E C 1.169 177.742 176.600 -0.045 0.000 1.049 26 E CA 0.594 56.832 56.400 -0.270 0.000 0.870 26 E CB -0.158 29.094 29.700 -0.746 0.000 0.944 26 E HN 0.751 nan 8.360 nan 0.000 0.492 27 G N 1.277 110.099 108.800 0.037 0.000 2.137 27 G HA2 -0.264 3.697 3.960 0.001 0.000 0.237 27 G HA3 -0.264 3.697 3.960 0.001 0.000 0.237 27 G C -0.224 174.895 174.900 0.364 0.000 1.002 27 G CA -0.081 45.119 45.100 0.167 0.000 0.702 27 G HN 0.098 nan 8.290 nan 0.000 0.515 28 Y N 1.003 121.371 120.300 0.114 0.000 2.301 28 Y HA 0.472 5.022 4.550 0.001 0.000 0.325 28 Y C 0.724 176.665 175.900 0.069 0.000 1.203 28 Y CA -2.040 56.138 58.100 0.130 0.000 1.255 28 Y CB 0.691 39.258 38.460 0.178 0.000 1.232 28 Y HN 0.085 nan 8.280 nan 0.000 0.501 29 D N 1.683 122.209 120.400 0.209 0.000 2.264 29 D HA 0.284 4.925 4.640 0.001 0.000 0.250 29 D C -0.657 175.585 176.300 -0.098 0.000 1.113 29 D CA -0.076 53.890 54.000 -0.056 0.000 0.871 29 D CB 1.864 42.511 40.800 -0.254 0.000 1.167 29 D HN 0.107 nan 8.370 nan 0.000 0.447 30 V N 3.532 123.311 119.914 -0.225 0.000 2.398 30 V HA 0.359 4.479 4.120 0.001 0.000 0.286 30 V C -0.223 175.622 176.094 -0.415 0.000 1.026 30 V CA -0.676 61.532 62.300 -0.153 0.000 0.868 30 V CB 0.601 32.398 31.823 -0.043 0.000 0.982 30 V HN 0.292 nan 8.190 nan 0.000 0.443 31 F N 2.225 122.084 119.950 -0.151 0.000 2.470 31 F HA 0.651 5.179 4.527 0.001 0.000 0.329 31 F C 0.546 176.290 175.800 -0.094 0.000 1.072 31 F CA -0.814 57.094 58.000 -0.153 0.000 0.989 31 F CB 1.497 40.388 39.000 -0.180 0.000 1.193 31 F HN 0.436 nan 8.300 nan 0.000 0.481 32 E N 0.878 121.136 120.200 0.096 0.000 2.288 32 E HA 0.828 5.178 4.350 0.001 0.000 0.268 32 E C -1.371 175.261 176.600 0.052 0.000 0.885 32 E CA -1.303 55.125 56.400 0.048 0.000 0.767 32 E CB 2.554 32.262 29.700 0.013 0.000 1.220 32 E HN 0.647 nan 8.360 nan 0.000 0.427 33 A N 1.037 123.876 122.820 0.031 0.000 2.517 33 A HA 0.469 4.790 4.320 0.001 0.000 0.297 33 A C -0.071 177.523 177.584 0.017 0.000 1.050 33 A CA -0.558 51.494 52.037 0.024 0.000 0.694 33 A CB 1.912 20.917 19.000 0.008 0.000 1.277 33 A HN 0.519 nan 8.150 nan 0.000 0.400 34 T N 0.569 115.135 114.554 0.020 0.000 3.037 34 T HA 0.214 4.565 4.350 0.001 0.000 0.252 34 T C 0.042 174.755 174.700 0.020 0.000 1.073 34 T CA 1.496 63.609 62.100 0.021 0.000 1.091 34 T CB -0.239 68.643 68.868 0.023 0.000 0.935 34 T HN 0.971 nan 8.240 nan 0.000 0.488 35 D N -2.255 118.156 120.400 0.019 0.000 2.851 35 D HA 0.365 5.005 4.640 0.001 0.000 0.339 35 D C 1.126 177.437 176.300 0.017 0.000 1.347 35 D CA -0.210 53.804 54.000 0.023 0.000 0.888 35 D CB 0.148 40.966 40.800 0.031 0.000 1.431 35 D HN -0.095 nan 8.370 nan 0.000 0.509 36 G N -0.689 108.133 108.800 0.037 0.000 2.448 36 G HA2 0.131 4.091 3.960 0.001 0.000 0.218 36 G HA3 0.131 4.091 3.960 0.001 0.000 0.218 36 G C 1.287 176.259 174.900 0.120 0.000 1.135 36 G CA 1.071 46.201 45.100 0.049 0.000 0.784 36 G HN 0.677 nan 8.290 nan 0.000 0.543 37 A N 1.072 123.957 122.820 0.109 0.000 1.873 37 A HA 0.039 4.360 4.320 0.001 0.000 0.215 37 A C 2.113 179.751 177.584 0.090 0.000 1.186 37 A CA 1.769 53.876 52.037 0.118 0.000 0.616 37 A CB -0.355 18.689 19.000 0.072 0.000 0.823 37 A HN 0.399 nan 8.150 nan 0.000 0.442 38 E N -0.854 119.379 120.200 0.055 0.000 2.110 38 E HA -0.201 4.150 4.350 0.001 0.000 0.193 38 E C 2.042 178.656 176.600 0.023 0.000 0.988 38 E CA 1.268 57.695 56.400 0.046 0.000 0.804 38 E CB -0.257 29.467 29.700 0.040 0.000 0.745 38 E HN 0.702 nan 8.360 nan 0.000 0.458 39 M N 0.450 120.033 119.600 -0.029 0.000 2.065 39 M HA -0.216 4.264 4.480 0.001 0.000 0.259 39 M C 2.009 178.221 176.300 -0.147 0.000 1.069 39 M CA 1.692 56.921 55.300 -0.118 0.000 1.110 39 M CB -0.157 32.314 32.600 -0.216 0.000 1.328 39 M HN 0.208 nan 8.290 nan 0.000 0.405 40 H N -0.481 118.587 119.070 -0.003 0.000 2.423 40 H HA -0.122 4.435 4.556 0.001 0.000 0.297 40 H C 2.147 177.465 175.328 -0.016 0.000 1.075 40 H CA 1.363 57.403 56.048 -0.013 0.000 1.342 40 H CB -0.369 29.386 29.762 -0.011 0.000 1.395 40 H HN 0.554 nan 8.280 nan 0.000 0.530 41 Q N 1.063 120.923 119.800 0.099 0.000 2.030 41 Q HA -0.120 4.221 4.340 0.001 0.000 0.204 41 Q C 2.495 178.515 176.000 0.034 0.000 0.986 41 Q CA 1.159 56.995 55.803 0.055 0.000 0.843 41 Q CB -0.196 28.579 28.738 0.060 0.000 0.904 41 Q HN 0.448 nan 8.270 nan 0.000 0.420 42 I N 0.577 121.183 120.570 0.059 0.000 2.226 42 I HA -0.301 3.869 4.170 0.001 0.000 0.245 42 I C 2.332 178.446 176.117 -0.004 0.000 1.100 42 I CA 0.742 62.099 61.300 0.095 0.000 1.374 42 I CB -0.190 37.870 38.000 0.100 0.000 1.057 42 I HN 0.159 nan 8.210 nan 0.000 0.413 43 L N -0.505 120.695 121.223 -0.039 0.000 2.191 43 L HA -0.179 4.161 4.340 0.001 0.000 0.212 43 L C 2.558 179.396 176.870 -0.053 0.000 1.103 43 L CA 0.918 55.722 54.840 -0.059 0.000 0.769 43 L CB -0.437 41.589 42.059 -0.054 0.000 0.908 43 L HN 0.156 nan 8.230 nan 0.000 0.438 44 S N -0.807 114.867 115.700 -0.044 0.000 2.387 44 S HA -0.087 4.384 4.470 0.001 0.000 0.226 44 S C 1.759 176.274 174.600 -0.141 0.000 1.026 44 S CA 0.958 59.118 58.200 -0.065 0.000 0.972 44 S CB 0.049 63.222 63.200 -0.045 0.000 0.814 44 S HN 0.384 nan 8.310 nan 0.000 0.477 45 E N -0.605 119.450 120.200 -0.242 0.000 2.415 45 E HA 0.206 4.557 4.350 0.001 0.000 0.197 45 E C -0.673 175.487 176.600 -0.735 0.000 1.007 45 E CA 0.405 56.507 56.400 -0.497 0.000 0.890 45 E CB 0.277 29.590 29.700 -0.644 0.000 0.891 45 E HN 0.473 nan 8.360 nan 0.000 0.496 46 Y N 0.319 120.539 120.300 -0.133 0.000 2.581 46 Y HA 0.272 4.823 4.550 0.001 0.000 0.345 46 Y C -0.469 175.322 175.900 -0.182 0.000 1.036 46 Y CA -1.712 56.279 58.100 -0.181 0.000 1.042 46 Y CB 0.961 39.144 38.460 -0.462 0.000 1.289 46 Y HN -0.258 nan 8.280 nan 0.000 0.471 47 D N 2.399 122.857 120.400 0.097 0.000 2.390 47 D HA 0.369 5.010 4.640 0.001 0.000 0.249 47 D C -0.825 175.468 176.300 -0.012 0.000 1.144 47 D CA 0.354 54.359 54.000 0.010 0.000 0.880 47 D CB 0.616 41.392 40.800 -0.039 0.000 1.182 47 D HN 0.153 nan 8.370 nan 0.000 0.451 48 I N 2.319 122.840 120.570 -0.081 0.000 2.468 48 I HA 0.138 4.309 4.170 0.001 0.000 0.285 48 I C 0.055 176.118 176.117 -0.090 0.000 1.039 48 I CA -0.582 60.659 61.300 -0.098 0.000 1.074 48 I CB 1.544 39.454 38.000 -0.149 0.000 1.228 48 I HN 0.370 nan 8.210 nan 0.000 0.436 49 N N 4.460 123.108 118.700 -0.087 0.000 2.392 49 N HA 0.155 4.895 4.740 0.001 0.000 0.177 49 N C -0.205 175.237 175.510 -0.114 0.000 1.066 49 N CA 0.241 53.224 53.050 -0.112 0.000 0.895 49 N CB 0.721 39.121 38.487 -0.145 0.000 0.988 49 N HN 0.405 nan 8.380 nan 0.000 0.457 50 L N 0.230 121.380 121.223 -0.122 0.000 2.526 50 L HA 0.482 4.823 4.340 0.001 0.000 0.263 50 L C -1.773 175.005 176.870 -0.152 0.000 0.943 50 L CA -0.842 53.917 54.840 -0.136 0.000 0.859 50 L CB 1.878 43.848 42.059 -0.149 0.000 1.313 50 L HN -0.302 nan 8.230 nan 0.000 0.406 51 V N 5.660 125.479 119.914 -0.159 0.000 2.459 51 V HA 0.555 4.675 4.120 0.001 0.000 0.295 51 V C -0.114 175.862 176.094 -0.197 0.000 1.029 51 V CA -0.488 61.709 62.300 -0.172 0.000 0.874 51 V CB 1.701 33.419 31.823 -0.175 0.000 0.985 51 V HN 0.551 nan 8.190 nan 0.000 0.438 52 I N 5.586 126.045 120.570 -0.185 0.000 2.362 52 I HA 0.514 4.685 4.170 0.001 0.000 0.289 52 I C -0.320 175.712 176.117 -0.142 0.000 0.994 52 I CA -0.241 60.956 61.300 -0.171 0.000 1.158 52 I CB 1.641 39.553 38.000 -0.147 0.000 1.315 52 I HN 0.632 nan 8.210 nan 0.000 0.451 53 M N 5.730 125.235 119.600 -0.157 0.000 2.465 53 M HA 0.391 4.872 4.480 0.001 0.000 0.316 53 M C -0.812 175.521 176.300 0.054 0.000 1.121 53 M CA -0.458 54.799 55.300 -0.071 0.000 0.934 53 M CB 2.125 34.651 32.600 -0.123 0.000 1.692 53 M HN 0.400 nan 8.290 nan 0.000 0.444 54 D N 3.168 123.605 120.400 0.063 0.000 2.304 54 D HA 0.184 4.824 4.640 0.001 0.000 0.250 54 D C 0.809 177.193 176.300 0.140 0.000 1.107 54 D CA 0.199 54.245 54.000 0.077 0.000 0.885 54 D CB 1.153 41.978 40.800 0.042 0.000 1.192 54 D HN 0.755 nan 8.370 nan 0.000 0.436 55 I N 2.609 123.239 120.570 0.100 0.000 2.394 55 I HA -0.170 4.000 4.170 0.001 0.000 0.251 55 I C 0.434 176.568 176.117 0.028 0.000 1.136 55 I CA 0.660 61.974 61.300 0.022 0.000 1.425 55 I CB 0.163 38.066 38.000 -0.161 0.000 1.079 55 I HN 0.219 nan 8.210 nan 0.000 0.425 56 N N 1.678 120.395 118.700 0.028 0.000 2.437 56 N HA 0.500 5.240 4.740 0.001 0.000 0.259 56 N C -1.167 174.363 175.510 0.034 0.000 0.983 56 N CA -0.134 52.932 53.050 0.026 0.000 0.937 56 N CB 2.366 40.867 38.487 0.022 0.000 1.122 56 N HN -0.007 nan 8.380 nan 0.000 0.499 57 L N 3.557 124.800 121.223 0.033 0.000 2.705 57 L HA 0.323 4.663 4.340 0.001 0.000 0.260 57 L C -2.455 174.434 176.870 0.032 0.000 0.921 57 L CA -1.127 53.733 54.840 0.035 0.000 0.948 57 L CB 2.495 44.580 42.059 0.044 0.000 1.427 57 L HN 0.352 nan 8.230 nan 0.000 0.432 58 P HA 0.365 nan 4.420 nan 0.000 0.269 58 P C 0.406 177.724 177.300 0.029 0.000 1.215 58 P CA 0.993 64.108 63.100 0.026 0.000 0.780 58 P CB 0.892 32.606 31.700 0.023 0.000 0.898 59 G N 1.739 110.556 108.800 0.027 0.000 2.562 59 G HA2 -0.258 3.703 3.960 0.001 0.000 0.250 59 G HA3 -0.258 3.703 3.960 0.001 0.000 0.250 59 G C -0.480 174.441 174.900 0.035 0.000 1.269 59 G CA -0.221 44.898 45.100 0.031 0.000 0.919 59 G HN 0.732 nan 8.290 nan 0.000 0.574 60 K N 1.191 121.616 120.400 0.041 0.000 2.511 60 K HA 0.085 4.406 4.320 0.001 0.000 0.277 60 K C 1.200 177.830 176.600 0.050 0.000 1.025 60 K CA 0.912 57.228 56.287 0.048 0.000 1.112 60 K CB -0.102 32.436 32.500 0.062 0.000 0.859 60 K HN 0.854 nan 8.250 nan 0.000 0.485 61 N N 1.729 120.457 118.700 0.048 0.000 2.453 61 N HA 0.014 4.755 4.740 0.001 0.000 0.253 61 N C 1.194 176.750 175.510 0.078 0.000 1.252 61 N CA 0.198 53.279 53.050 0.051 0.000 0.917 61 N CB 1.135 39.644 38.487 0.036 0.000 1.117 61 N HN 0.428 nan 8.380 nan 0.000 0.442 62 G N 0.986 109.844 108.800 0.097 0.000 2.462 62 G HA2 -0.212 3.749 3.960 0.001 0.000 0.220 62 G HA3 -0.212 3.749 3.960 0.001 0.000 0.220 62 G C 1.203 176.267 174.900 0.272 0.000 1.121 62 G CA 0.608 45.816 45.100 0.179 0.000 0.758 62 G HN 0.578 nan 8.290 nan 0.000 0.559 63 L N -0.651 120.666 121.223 0.157 0.000 2.093 63 L HA 0.024 4.365 4.340 0.001 0.000 0.208 63 L C 2.624 179.591 176.870 0.162 0.000 1.085 63 L CA 0.408 55.345 54.840 0.161 0.000 0.755 63 L CB -0.229 41.844 42.059 0.024 0.000 0.904 63 L HN 0.250 nan 8.230 nan 0.000 0.435 64 L N -0.944 120.346 121.223 0.112 0.000 2.072 64 L HA -0.145 4.196 4.340 0.001 0.000 0.205 64 L C 2.224 179.157 176.870 0.105 0.000 1.079 64 L CA 1.552 56.447 54.840 0.092 0.000 0.752 64 L CB -0.449 41.652 42.059 0.069 0.000 0.906 64 L HN 0.029 nan 8.230 nan 0.000 0.436 65 L N 0.195 121.483 121.223 0.108 0.000 2.042 65 L HA -0.169 4.172 4.340 0.001 0.000 0.210 65 L C 2.718 179.629 176.870 0.069 0.000 1.076 65 L CA 2.079 56.974 54.840 0.090 0.000 0.749 65 L CB -1.941 40.150 42.059 0.053 0.000 0.893 65 L HN 0.413 nan 8.230 nan 0.000 0.432 66 A N -1.285 121.597 122.820 0.104 0.000 1.969 66 A HA -0.182 4.139 4.320 0.001 0.000 0.218 66 A C 2.482 180.113 177.584 0.077 0.000 1.169 66 A CA 1.115 53.190 52.037 0.064 0.000 0.635 66 A CB -0.392 18.699 19.000 0.152 0.000 0.810 66 A HN 0.312 nan 8.150 nan 0.000 0.445 67 R N -0.470 120.093 120.500 0.105 0.000 2.075 67 R HA -0.118 4.223 4.340 0.001 0.000 0.232 67 R C 2.101 178.441 176.300 0.067 0.000 1.126 67 R CA 1.636 57.785 56.100 0.082 0.000 0.963 67 R CB -0.251 30.096 30.300 0.077 0.000 0.858 67 R HN 0.697 nan 8.270 nan 0.000 0.435 68 E N 0.683 120.932 120.200 0.083 0.000 2.031 68 E HA -0.183 4.168 4.350 0.001 0.000 0.193 68 E C 2.109 178.771 176.600 0.103 0.000 0.994 68 E CA 0.813 57.272 56.400 0.099 0.000 0.800 68 E CB -0.127 29.669 29.700 0.161 0.000 0.752 68 E HN 0.225 nan 8.360 nan 0.000 0.447 69 L N 0.860 122.136 121.223 0.089 0.000 2.021 69 L HA -0.263 4.078 4.340 0.001 0.000 0.215 69 L C 2.487 179.369 176.870 0.021 0.000 1.074 69 L CA 1.351 56.214 54.840 0.038 0.000 0.760 69 L CB -0.122 41.916 42.059 -0.035 0.000 0.889 69 L HN 0.136 nan 8.230 nan 0.000 0.433 70 R N -0.231 120.281 120.500 0.019 0.000 2.189 70 R HA -0.116 4.225 4.340 0.001 0.000 0.218 70 R C 1.910 178.220 176.300 0.016 0.000 1.074 70 R CA 0.788 56.895 56.100 0.012 0.000 0.991 70 R CB -0.216 30.095 30.300 0.019 0.000 0.883 70 R HN 0.526 nan 8.270 nan 0.000 0.457 71 E N 0.402 120.617 120.200 0.025 0.000 2.152 71 E HA -0.179 4.172 4.350 0.001 0.000 0.192 71 E C 1.966 178.574 176.600 0.013 0.000 0.983 71 E CA 1.010 57.422 56.400 0.019 0.000 0.818 71 E CB 0.172 29.885 29.700 0.021 0.000 0.758 71 E HN 0.364 nan 8.360 nan 0.000 0.467 72 Q N -0.192 119.619 119.800 0.019 0.000 2.349 72 Q HA 0.173 4.513 4.340 0.001 0.000 0.209 72 Q C 0.026 176.028 176.000 0.003 0.000 0.920 72 Q CA 0.523 56.334 55.803 0.013 0.000 0.901 72 Q CB 0.660 29.415 28.738 0.028 0.000 1.021 72 Q HN 0.073 nan 8.270 nan 0.000 0.519 73 A N 1.652 124.471 122.820 -0.001 0.000 2.539 73 A HA 0.425 4.745 4.320 0.001 0.000 0.296 73 A C -0.865 176.706 177.584 -0.021 0.000 1.073 73 A CA -0.573 51.456 52.037 -0.015 0.000 0.700 73 A CB 1.132 20.119 19.000 -0.022 0.000 1.296 73 A HN 0.415 nan 8.150 nan 0.000 0.405 74 N N 1.335 120.020 118.700 -0.026 0.000 2.251 74 N HA 0.041 4.782 4.740 0.001 0.000 0.217 74 N C 0.110 175.597 175.510 -0.040 0.000 1.124 74 N CA -0.037 52.996 53.050 -0.027 0.000 0.843 74 N CB 0.251 38.726 38.487 -0.020 0.000 1.024 74 N HN 0.441 nan 8.380 nan 0.000 0.501 75 V N 1.320 121.204 119.914 -0.051 0.000 2.843 75 V HA 0.144 4.265 4.120 0.001 0.000 0.305 75 V C 0.759 176.810 176.094 -0.073 0.000 1.120 75 V CA -0.181 62.080 62.300 -0.065 0.000 1.254 75 V CB -0.275 31.502 31.823 -0.078 0.000 0.901 75 V HN 0.559 nan 8.190 nan 0.000 0.503 76 A N 6.885 129.662 122.820 -0.073 0.000 2.540 76 A HA 0.449 4.769 4.320 0.001 0.000 0.239 76 A C -0.506 177.015 177.584 -0.105 0.000 1.061 76 A CA 0.181 52.174 52.037 -0.073 0.000 0.758 76 A CB -0.035 18.928 19.000 -0.061 0.000 0.991 76 A HN 1.314 nan 8.150 nan 0.000 0.502 77 L N 3.244 124.397 121.223 -0.117 0.000 2.476 77 L HA 0.710 5.050 4.340 0.001 0.000 0.269 77 L C -0.729 176.023 176.870 -0.196 0.000 0.965 77 L CA -0.158 54.567 54.840 -0.192 0.000 0.845 77 L CB 1.547 43.465 42.059 -0.235 0.000 1.259 77 L HN 0.774 nan 8.230 nan 0.000 0.403 78 M N 4.672 124.140 119.600 -0.219 0.000 2.393 78 M HA 0.489 4.969 4.480 0.001 0.000 0.316 78 M C -1.160 174.976 176.300 -0.273 0.000 1.087 78 M CA -0.366 54.830 55.300 -0.175 0.000 0.937 78 M CB 1.991 34.540 32.600 -0.085 0.000 1.668 78 M HN 0.357 nan 8.290 nan 0.000 0.438 79 F N 2.088 121.945 119.950 -0.155 0.000 2.375 79 F HA 0.520 5.047 4.527 0.001 0.000 0.333 79 F C -0.283 175.255 175.800 -0.437 0.000 1.104 79 F CA -0.392 57.438 58.000 -0.284 0.000 1.149 79 F CB 0.878 39.652 39.000 -0.376 0.000 1.190 79 F HN 0.278 nan 8.300 nan 0.000 0.533 80 L N 1.452 122.611 121.223 -0.107 0.000 2.334 80 L HA 0.654 4.995 4.340 0.001 0.000 0.273 80 L C -0.154 176.585 176.870 -0.219 0.000 1.013 80 L CA -0.393 54.320 54.840 -0.212 0.000 0.816 80 L CB 1.976 43.957 42.059 -0.130 0.000 1.278 80 L HN 0.604 nan 8.230 nan 0.000 0.431 81 T N 0.481 114.923 114.554 -0.186 0.000 2.993 81 T HA 0.517 4.868 4.350 0.001 0.000 0.312 81 T C 0.541 175.268 174.700 0.046 0.000 1.115 81 T CA -0.103 61.971 62.100 -0.043 0.000 1.027 81 T CB 1.261 70.140 68.868 0.017 0.000 1.116 81 T HN 0.685 nan 8.240 nan 0.000 0.464 82 G N 2.017 110.855 108.800 0.063 0.000 3.088 82 G HA2 0.471 4.432 3.960 0.001 0.000 0.212 82 G HA3 0.471 4.432 3.960 0.001 0.000 0.212 82 G C 0.512 175.455 174.900 0.071 0.000 1.173 82 G CA 0.112 45.261 45.100 0.081 0.000 0.779 82 G HN 1.022 nan 8.290 nan 0.000 0.540 83 R N 0.878 121.424 120.500 0.076 0.000 2.371 83 R HA 0.472 4.813 4.340 0.001 0.000 0.312 83 R C -1.016 175.346 176.300 0.104 0.000 0.980 83 R CA -0.779 55.365 56.100 0.073 0.000 0.867 83 R CB 0.313 30.645 30.300 0.054 0.000 1.163 83 R HN 0.145 nan 8.270 nan 0.000 0.492 84 D N 2.031 122.486 120.400 0.093 0.000 2.401 84 D HA 0.129 4.769 4.640 0.001 0.000 0.254 84 D C -0.646 175.684 176.300 0.050 0.000 1.192 84 D CA 0.794 54.849 54.000 0.092 0.000 0.885 84 D CB 0.653 41.497 40.800 0.074 0.000 1.147 84 D HN 0.615 nan 8.370 nan 0.000 0.478 85 N N 3.580 122.296 118.700 0.027 0.000 2.839 85 N HA -0.016 4.725 4.740 0.001 0.000 0.258 85 N C 0.314 175.776 175.510 -0.080 0.000 1.150 85 N CA -0.332 52.711 53.050 -0.013 0.000 0.957 85 N CB 1.056 39.546 38.487 0.006 0.000 1.560 85 N HN 0.184 nan 8.380 nan 0.000 0.588 86 E N 1.655 121.805 120.200 -0.083 0.000 2.077 86 E HA -0.079 4.272 4.350 0.001 0.000 0.193 86 E C 1.241 177.751 176.600 -0.150 0.000 0.989 86 E CA 1.196 57.523 56.400 -0.121 0.000 0.800 86 E CB 0.254 29.909 29.700 -0.076 0.000 0.746 86 E HN 0.500 nan 8.360 nan 0.000 0.452 87 V N 1.744 121.593 119.914 -0.108 0.000 2.307 87 V HA -0.231 3.890 4.120 0.001 0.000 0.245 87 V C 1.797 177.809 176.094 -0.136 0.000 1.045 87 V CA 1.951 64.192 62.300 -0.099 0.000 1.024 87 V CB -0.428 31.358 31.823 -0.062 0.000 0.651 87 V HN 0.101 nan 8.190 nan 0.000 0.449 88 D N -0.371 119.944 120.400 -0.142 0.000 2.144 88 D HA -0.150 4.490 4.640 0.001 0.000 0.199 88 D C 2.208 178.297 176.300 -0.351 0.000 0.984 88 D CA 1.028 54.933 54.000 -0.159 0.000 0.834 88 D CB -0.196 40.569 40.800 -0.058 0.000 0.955 88 D HN 0.279 nan 8.370 nan 0.000 0.465 89 K N 0.197 120.214 120.400 -0.638 0.000 2.002 89 K HA -0.127 4.194 4.320 0.001 0.000 0.209 89 K C 2.109 178.380 176.600 -0.547 0.000 1.048 89 K CA 0.813 56.371 56.287 -1.215 0.000 0.930 89 K CB -0.266 31.688 32.500 -0.909 0.000 0.714 89 K HN 0.079 nan 8.250 nan 0.000 0.438 90 I N 1.420 121.812 120.570 -0.297 0.000 2.252 90 I HA -0.256 3.915 4.170 0.001 0.000 0.245 90 I C 2.297 178.362 176.117 -0.087 0.000 1.102 90 I CA 0.835 62.047 61.300 -0.147 0.000 1.385 90 I CB -0.193 37.745 38.000 -0.104 0.000 1.064 90 I HN 0.154 nan 8.210 nan 0.000 0.414 91 L N -0.101 121.064 121.223 -0.097 0.000 1.990 91 L HA -0.236 4.105 4.340 0.001 0.000 0.213 91 L C 2.549 179.421 176.870 0.003 0.000 1.072 91 L CA 1.922 56.733 54.840 -0.048 0.000 0.755 91 L CB -1.243 40.775 42.059 -0.068 0.000 0.889 91 L HN 0.401 nan 8.230 nan 0.000 0.432 92 G N -0.402 108.378 108.800 -0.032 0.000 2.418 92 G HA2 -0.220 3.740 3.960 0.001 0.000 0.217 92 G HA3 -0.220 3.740 3.960 0.001 0.000 0.217 92 G C 1.592 176.700 174.900 0.347 0.000 1.158 92 G CA 0.600 45.799 45.100 0.165 0.000 0.771 92 G HN 0.253 nan 8.290 nan 0.000 0.545 93 L N 0.164 121.501 121.223 0.190 0.000 2.027 93 L HA -0.046 4.294 4.340 0.001 0.000 0.206 93 L C 2.776 179.710 176.870 0.106 0.000 1.074 93 L CA 1.531 56.463 54.840 0.154 0.000 0.745 93 L CB -0.420 41.685 42.059 0.077 0.000 0.898 93 L HN 0.270 nan 8.230 nan 0.000 0.433 94 E N 1.547 121.788 120.200 0.067 0.000 2.085 94 E HA -0.256 4.095 4.350 0.001 0.000 0.194 94 E C 1.774 178.414 176.600 0.067 0.000 0.994 94 E CA 1.779 58.209 56.400 0.049 0.000 0.801 94 E CB -0.383 29.331 29.700 0.025 0.000 0.743 94 E HN 0.599 nan 8.360 nan 0.000 0.453 95 I N -2.850 117.780 120.570 0.101 0.000 3.444 95 I HA 0.380 4.551 4.170 0.001 0.000 0.287 95 I C 1.366 177.540 176.117 0.095 0.000 1.302 95 I CA 0.956 62.316 61.300 0.101 0.000 1.368 95 I CB 0.271 38.346 38.000 0.124 0.000 1.048 95 I HN 0.180 nan 8.210 nan 0.000 0.487 96 G N 0.181 109.042 108.800 0.100 0.000 2.164 96 G HA2 0.013 3.973 3.960 0.001 0.000 0.154 96 G HA3 0.013 3.973 3.960 0.001 0.000 0.154 96 G C 0.373 175.303 174.900 0.051 0.000 1.014 96 G CA -0.309 44.829 45.100 0.063 0.000 0.683 96 G HN 0.862 nan 8.290 nan 0.000 0.500 97 A N 0.454 123.337 122.820 0.105 0.000 2.477 97 A HA 0.519 4.840 4.320 0.001 0.000 0.246 97 A C 1.190 178.816 177.584 0.069 0.000 1.078 97 A CA 0.777 52.840 52.037 0.043 0.000 0.770 97 A CB 0.276 19.378 19.000 0.171 0.000 1.011 97 A HN 0.250 nan 8.150 nan 0.000 0.494 98 D N 0.429 120.838 120.400 0.016 0.000 2.269 98 D HA -0.021 4.620 4.640 0.001 0.000 0.208 98 D C -0.071 176.269 176.300 0.066 0.000 0.963 98 D CA 1.232 55.252 54.000 0.033 0.000 0.864 98 D CB 0.403 41.206 40.800 0.006 0.000 0.936 98 D HN 0.623 nan 8.370 nan 0.000 0.505 99 D N -1.691 118.760 120.400 0.086 0.000 2.639 99 D HA 0.196 4.837 4.640 0.001 0.000 0.271 99 D C -1.792 174.639 176.300 0.218 0.000 1.254 99 D CA -0.576 53.504 54.000 0.133 0.000 0.810 99 D CB 2.047 42.895 40.800 0.081 0.000 1.351 99 D HN -0.182 nan 8.370 nan 0.000 0.427 100 Y N 1.198 121.559 120.300 0.101 0.000 2.332 100 Y HA 0.548 5.098 4.550 0.001 0.000 0.325 100 Y C -1.208 174.737 175.900 0.076 0.000 1.054 100 Y CA -0.501 57.678 58.100 0.131 0.000 1.119 100 Y CB 0.859 39.388 38.460 0.114 0.000 1.168 100 Y HN 0.254 nan 8.280 nan 0.000 0.439 101 I N 5.201 125.691 120.570 -0.132 0.000 2.465 101 I HA 0.425 4.596 4.170 0.001 0.000 0.291 101 I C -0.334 175.745 176.117 -0.063 0.000 1.014 101 I CA -0.810 60.467 61.300 -0.038 0.000 1.093 101 I CB 2.405 40.350 38.000 -0.092 0.000 1.267 101 I HN 0.628 nan 8.210 nan 0.000 0.431 102 T N 1.893 116.510 114.554 0.105 0.000 2.902 102 T HA 0.530 4.880 4.350 0.001 0.000 0.283 102 T C -0.188 174.648 174.700 0.227 0.000 1.009 102 T CA -0.962 61.226 62.100 0.146 0.000 1.051 102 T CB 1.480 70.459 68.868 0.185 0.000 0.999 102 T HN 0.278 nan 8.240 nan 0.000 0.474 103 K N 2.850 123.388 120.400 0.231 0.000 2.355 103 K HA 0.386 4.707 4.320 0.001 0.000 0.270 103 K C -1.994 174.683 176.600 0.127 0.000 1.003 103 K CA -1.283 55.149 56.287 0.242 0.000 0.957 103 K CB 0.202 32.808 32.500 0.176 0.000 0.939 103 K HN 0.558 nan 8.250 nan 0.000 0.482 104 P HA 0.246 nan 4.420 nan 0.000 0.286 104 P C -1.159 176.156 177.300 0.025 0.000 1.261 104 P CA -0.552 62.537 63.100 -0.018 0.000 0.821 104 P CB 0.600 32.241 31.700 -0.099 0.000 1.013 105 F N -0.803 119.151 119.950 0.007 0.000 2.556 105 F HA 0.538 5.066 4.527 0.001 0.000 0.327 105 F C 0.030 175.825 175.800 -0.007 0.000 1.059 105 F CA -1.470 56.534 58.000 0.007 0.000 0.953 105 F CB 0.638 39.645 39.000 0.011 0.000 1.227 105 F HN 0.112 nan 8.300 nan 0.000 0.478 106 N N 2.421 121.200 118.700 0.131 0.000 2.442 106 N HA 0.229 4.970 4.740 0.001 0.000 0.265 106 N C -1.897 173.726 175.510 0.188 0.000 1.138 106 N CA -1.760 51.326 53.050 0.060 0.000 0.956 106 N CB 1.459 39.971 38.487 0.041 0.000 1.067 106 N HN 0.345 nan 8.380 nan 0.000 0.474 107 P HA -0.124 nan 4.420 nan 0.000 0.216 107 P C 1.114 178.422 177.300 0.013 0.000 1.150 107 P CA 1.185 64.351 63.100 0.110 0.000 0.843 107 P CB 0.382 32.074 31.700 -0.014 0.000 0.787 108 R N -0.121 120.379 120.500 -0.000 0.000 2.092 108 R HA -0.129 4.211 4.340 0.001 0.000 0.231 108 R C 2.198 178.502 176.300 0.007 0.000 1.119 108 R CA 1.226 57.315 56.100 -0.018 0.000 0.970 108 R CB -1.228 29.063 30.300 -0.014 0.000 0.864 108 R HN 0.416 nan 8.270 nan 0.000 0.440 109 E N 0.779 121.005 120.200 0.044 0.000 2.077 109 E HA -0.182 4.168 4.350 0.001 0.000 0.193 109 E C 1.903 178.533 176.600 0.050 0.000 0.989 109 E CA 0.810 57.242 56.400 0.054 0.000 0.800 109 E CB -0.026 29.722 29.700 0.080 0.000 0.746 109 E HN 0.070 nan 8.360 nan 0.000 0.452 110 L N 1.033 122.286 121.223 0.050 0.000 1.994 110 L HA -0.164 4.176 4.340 0.001 0.000 0.208 110 L C 2.565 179.444 176.870 0.014 0.000 1.071 110 L CA 2.757 57.607 54.840 0.016 0.000 0.745 110 L CB -1.073 40.962 42.059 -0.039 0.000 0.892 110 L HN 0.359 nan 8.230 nan 0.000 0.431 111 T N -3.166 111.334 114.554 -0.090 0.000 2.942 111 T HA -0.055 4.296 4.350 0.001 0.000 0.265 111 T C 2.028 176.745 174.700 0.029 0.000 1.062 111 T CA 1.337 63.380 62.100 -0.095 0.000 1.139 111 T CB -0.706 67.997 68.868 -0.274 0.000 0.883 111 T HN 0.369 nan 8.240 nan 0.000 0.468 112 I N 1.034 121.617 120.570 0.020 0.000 2.252 112 I HA -0.085 4.086 4.170 0.001 0.000 0.245 112 I C 3.103 179.262 176.117 0.070 0.000 1.102 112 I CA 1.109 62.436 61.300 0.045 0.000 1.385 112 I CB -0.310 37.708 38.000 0.030 0.000 1.064 112 I HN 0.138 nan 8.210 nan 0.000 0.414 113 R N 0.850 121.393 120.500 0.072 0.000 2.096 113 R HA -0.117 4.223 4.340 0.001 0.000 0.235 113 R C 2.478 178.841 176.300 0.105 0.000 1.127 113 R CA 1.440 57.587 56.100 0.078 0.000 0.968 113 R CB -0.477 29.866 30.300 0.071 0.000 0.861 113 R HN 0.364 nan 8.270 nan 0.000 0.440 114 A N 1.382 124.299 122.820 0.163 0.000 1.902 114 A HA -0.193 4.128 4.320 0.001 0.000 0.217 114 A C 2.161 179.867 177.584 0.203 0.000 1.181 114 A CA 1.332 53.505 52.037 0.227 0.000 0.623 114 A CB -0.507 18.774 19.000 0.467 0.000 0.818 114 A HN 0.229 nan 8.150 nan 0.000 0.443 115 R N -0.265 120.360 120.500 0.207 0.000 2.073 115 R HA -0.168 4.173 4.340 0.001 0.000 0.234 115 R C 1.692 178.052 176.300 0.100 0.000 1.134 115 R CA 1.819 58.022 56.100 0.171 0.000 0.952 115 R CB -0.384 30.007 30.300 0.152 0.000 0.850 115 R HN 0.527 nan 8.270 nan 0.000 0.433 116 N N 1.038 119.786 118.700 0.080 0.000 2.142 116 N HA -0.174 4.566 4.740 0.001 0.000 0.186 116 N C 1.741 177.277 175.510 0.043 0.000 1.023 116 N CA 0.940 54.022 53.050 0.054 0.000 0.852 116 N CB -0.361 38.154 38.487 0.047 0.000 0.998 116 N HN 0.188 nan 8.380 nan 0.000 0.424 117 L N 0.835 122.087 121.223 0.048 0.000 2.027 117 L HA -0.028 4.313 4.340 0.001 0.000 0.206 117 L C 1.798 178.677 176.870 0.014 0.000 1.074 117 L CA 1.286 56.144 54.840 0.029 0.000 0.745 117 L CB -0.759 41.319 42.059 0.031 0.000 0.898 117 L HN -0.010 nan 8.230 nan 0.000 0.433 118 L N -0.614 120.621 121.223 0.020 0.000 2.127 118 L HA -0.150 4.191 4.340 0.001 0.000 0.211 118 L C 2.624 179.489 176.870 -0.009 0.000 1.089 118 L CA 1.554 56.387 54.840 -0.011 0.000 0.757 118 L CB -1.407 40.638 42.059 -0.023 0.000 0.899 118 L HN 0.284 nan 8.230 nan 0.000 0.434 119 S N -1.037 114.670 115.700 0.012 0.000 2.402 119 S HA -0.100 4.370 4.470 0.001 0.000 0.229 119 S C 2.014 176.615 174.600 0.001 0.000 1.021 119 S CA 0.844 59.049 58.200 0.009 0.000 0.974 119 S CB -0.030 63.183 63.200 0.021 0.000 0.800 119 S HN 0.431 nan 8.310 nan 0.000 0.484 120 R N 0.449 120.951 120.500 0.002 0.000 2.119 120 R HA -0.006 4.335 4.340 0.001 0.000 0.222 120 R C 2.396 178.690 176.300 -0.011 0.000 1.088 120 R CA 1.683 57.782 56.100 -0.002 0.000 0.984 120 R CB -0.528 29.773 30.300 0.003 0.000 0.884 120 R HN 0.548 nan 8.270 nan 0.000 0.447 121 T N -2.476 112.067 114.554 -0.018 0.000 3.015 121 T HA 0.204 4.554 4.350 0.001 0.000 0.250 121 T C 1.105 175.782 174.700 -0.038 0.000 1.057 121 T CA -0.016 62.068 62.100 -0.028 0.000 1.066 121 T CB 0.248 69.095 68.868 -0.034 0.000 0.959 121 T HN -0.070 nan 8.240 nan 0.000 0.488 122 M N 2.994 122.569 119.600 -0.042 0.000 2.319 122 M HA 0.333 4.813 4.480 0.001 0.000 0.343 122 M C -0.400 175.876 176.300 -0.041 0.000 1.364 122 M CA -0.279 54.989 55.300 -0.053 0.000 1.292 122 M CB 0.581 33.140 32.600 -0.070 0.000 1.432 122 M HN 0.193 nan 8.290 nan 0.000 0.448 123 Q N 0.000 119.777 119.800 -0.038 0.000 2.315 123 Q HA 0.000 4.341 4.340 0.001 0.000 0.214 123 Q CA 0.000 55.786 55.803 -0.029 0.000 1.022 123 Q CB 0.000 28.724 28.738 -0.023 0.000 1.108 123 Q HN 0.000 nan 8.270 nan 0.000 0.481