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 1d3n_1_A DATA FIRST_RESID 2 DATA SEQUENCE NIFEXLRIDE GLRLKIYKDT EGYYTIGIGH LLTKSPSLNA AKSELDKAIG DATA SEQUENCE RNTNGVITKD EAEKLFNQDV DAAVRGILRN AKXKPVYDSX DAVRRAAXIN DATA SEQUENCE XVFQXGETGV AGFTNSXRXX QQKRWDEAAV NLAKSRWYNQ TPNRAKRVIT DATA SEQUENCE TFRTGTWDAY K 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 N HA 0.000 nan 4.740 nan 0.000 0.220 2 N C 0.000 175.357 175.510 -0.255 0.000 1.280 2 N CA 0.000 52.856 53.050 -0.323 0.000 0.885 2 N CB 0.000 38.458 38.487 -0.048 0.000 1.341 3 I N -0.316 120.226 120.570 -0.046 0.000 2.361 3 I HA 0.094 4.263 4.170 -0.001 0.000 0.251 3 I C 1.174 177.190 176.117 -0.168 0.000 1.133 3 I CA 1.339 62.570 61.300 -0.116 0.000 1.413 3 I CB -0.475 37.413 38.000 -0.186 0.000 1.073 3 I HN 0.574 nan 8.210 nan 0.000 0.424 4 F N 0.862 120.764 119.950 -0.079 0.000 2.084 4 F HA -0.074 4.453 4.527 -0.001 0.000 0.296 4 F C 1.792 177.657 175.800 0.110 0.000 1.111 4 F CA 0.984 58.997 58.000 0.022 0.000 1.224 4 F CB -0.730 38.235 39.000 -0.059 0.000 0.991 4 F HN 0.042 nan 8.300 nan 0.000 0.471 8 R N 1.509 121.955 120.500 -0.090 0.000 2.148 8 R HA 0.026 4.365 4.340 -0.001 0.000 0.227 8 R C 1.771 178.024 176.300 -0.077 0.000 1.103 8 R CA 1.752 57.751 56.100 -0.169 0.000 0.983 8 R CB -0.340 29.919 30.300 -0.069 0.000 0.874 8 R HN 0.422 nan 8.270 nan 0.000 0.451 9 I N 0.256 120.823 120.570 -0.005 0.000 2.193 9 I HA -0.206 3.963 4.170 -0.001 0.000 0.240 9 I C 1.473 177.628 176.117 0.064 0.000 1.084 9 I CA 1.471 62.803 61.300 0.053 0.000 1.365 9 I CB -0.270 37.823 38.000 0.155 0.000 1.064 9 I HN 0.156 nan 8.210 nan 0.000 0.410 10 D N 0.433 120.897 120.400 0.106 0.000 2.178 10 D HA -0.148 4.491 4.640 -0.001 0.000 0.201 10 D C 2.108 178.440 176.300 0.054 0.000 0.980 10 D CA 1.112 55.176 54.000 0.107 0.000 0.842 10 D CB -0.031 40.862 40.800 0.154 0.000 0.948 10 D HN 0.317 nan 8.370 nan 0.000 0.472 11 E N -0.293 119.908 120.200 0.003 0.000 2.251 11 E HA 0.237 4.587 4.350 -0.001 0.000 0.194 11 E C 1.325 177.921 176.600 -0.007 0.000 0.964 11 E CA 0.602 57.018 56.400 0.026 0.000 0.868 11 E CB 0.590 30.296 29.700 0.009 0.000 0.828 11 E HN 0.197 nan 8.360 nan 0.000 0.481 12 G N 1.388 110.153 108.800 -0.058 0.000 2.757 12 G HA2 -0.180 3.779 3.960 -0.001 0.000 0.638 12 G HA3 -0.180 3.779 3.960 -0.001 0.000 0.638 12 G C -1.122 173.722 174.900 -0.093 0.000 1.344 12 G CA -0.222 44.832 45.100 -0.077 0.000 0.855 12 G HN 0.161 nan 8.290 nan 0.000 0.537 13 L N 0.199 121.369 121.223 -0.090 0.000 2.406 13 L HA 0.919 5.258 4.340 -0.001 0.000 0.272 13 L C 0.005 176.840 176.870 -0.059 0.000 0.980 13 L CA -0.727 54.076 54.840 -0.061 0.000 0.831 13 L CB 1.531 43.556 42.059 -0.056 0.000 1.253 13 L HN 0.815 nan 8.230 nan 0.000 0.406 14 R N 5.536 126.034 120.500 -0.003 0.000 2.621 14 R HA 0.460 4.799 4.340 -0.001 0.000 0.284 14 R C -0.285 176.084 176.300 0.115 0.000 0.998 14 R CA -0.743 55.357 56.100 0.001 0.000 0.895 14 R CB 1.885 32.098 30.300 -0.144 0.000 1.195 14 R HN 0.719 nan 8.270 nan 0.000 0.450 15 L N 1.147 122.420 121.223 0.082 0.000 2.607 15 L HA 0.195 4.535 4.340 -0.001 0.000 0.228 15 L C 0.255 177.188 176.870 0.104 0.000 1.123 15 L CA 0.281 55.173 54.840 0.087 0.000 0.890 15 L CB -0.035 42.054 42.059 0.050 0.000 1.103 15 L HN 0.390 nan 8.230 nan 0.000 0.468 16 K N 0.668 121.155 120.400 0.144 0.000 2.375 16 K HA 0.430 4.749 4.320 -0.001 0.000 0.249 16 K C -0.379 176.356 176.600 0.226 0.000 0.942 16 K CA -0.553 55.819 56.287 0.142 0.000 0.806 16 K CB 1.468 34.032 32.500 0.107 0.000 1.227 16 K HN -0.115 nan 8.250 nan 0.000 0.430 17 I N 5.102 125.769 120.570 0.161 0.000 2.845 17 I HA -0.032 4.137 4.170 -0.001 0.000 0.296 17 I C -0.183 176.087 176.117 0.256 0.000 1.216 17 I CA 0.691 62.084 61.300 0.154 0.000 1.438 17 I CB -0.220 37.825 38.000 0.075 0.000 1.342 17 I HN 0.699 nan 8.210 nan 0.000 0.577 18 Y N 4.438 124.844 120.300 0.176 0.000 2.655 18 Y HA 0.586 5.135 4.550 -0.001 0.000 0.336 18 Y C -1.234 174.737 175.900 0.118 0.000 1.154 18 Y CA -1.566 56.615 58.100 0.134 0.000 1.055 18 Y CB 0.938 39.445 38.460 0.078 0.000 1.295 18 Y HN 0.245 nan 8.280 nan 0.000 0.465 19 K N 2.517 122.999 120.400 0.136 0.000 2.183 19 K HA 0.189 4.508 4.320 -0.001 0.000 0.274 19 K C -0.745 175.899 176.600 0.074 0.000 1.009 19 K CA -0.683 55.568 56.287 -0.060 0.000 0.888 19 K CB 1.244 33.662 32.500 -0.137 0.000 1.078 19 K HN 0.894 nan 8.250 nan 0.000 0.459 20 D N 0.928 121.304 120.400 -0.041 0.000 2.376 20 D HA -0.056 4.583 4.640 -0.001 0.000 0.268 20 D C 0.982 177.286 176.300 0.008 0.000 1.252 20 D CA -0.059 53.987 54.000 0.077 0.000 1.041 20 D CB 0.039 40.895 40.800 0.092 0.000 1.109 20 D HN 0.538 nan 8.370 nan 0.000 0.552 21 T N -2.964 111.606 114.554 0.026 0.000 3.035 21 T HA -0.059 4.291 4.350 -0.001 0.000 0.268 21 T C 1.087 175.729 174.700 -0.098 0.000 1.109 21 T CA 0.627 62.717 62.100 -0.017 0.000 1.119 21 T CB -0.136 68.743 68.868 0.019 0.000 0.900 21 T HN 0.393 nan 8.240 nan 0.000 0.503 22 E N 1.060 121.141 120.200 -0.198 0.000 2.479 22 E HA 0.236 4.585 4.350 -0.001 0.000 0.193 22 E C 1.517 177.696 176.600 -0.702 0.000 1.049 22 E CA 0.484 56.637 56.400 -0.412 0.000 0.870 22 E CB 0.136 29.573 29.700 -0.438 0.000 0.944 22 E HN 0.711 nan 8.360 nan 0.000 0.492 23 G N 1.227 109.714 108.800 -0.520 0.000 2.132 23 G HA2 -0.269 3.690 3.960 -0.001 0.000 0.228 23 G HA3 -0.269 3.690 3.960 -0.001 0.000 0.228 23 G C -0.215 174.355 174.900 -0.549 0.000 1.000 23 G CA -0.048 44.773 45.100 -0.466 0.000 0.693 23 G HN 0.254 nan 8.290 nan 0.000 0.515 24 Y N -0.939 119.252 120.300 -0.182 0.000 2.387 24 Y HA 0.599 5.149 4.550 -0.001 0.000 0.330 24 Y C 0.901 176.647 175.900 -0.257 0.000 1.133 24 Y CA -1.461 56.509 58.100 -0.217 0.000 1.152 24 Y CB 0.923 39.325 38.460 -0.098 0.000 1.215 24 Y HN 0.147 nan 8.280 nan 0.000 0.466 25 Y N 1.745 122.108 120.300 0.105 0.000 2.650 25 Y HA 0.135 4.685 4.550 -0.001 0.000 0.331 25 Y C 0.426 176.252 175.900 -0.124 0.000 1.165 25 Y CA 0.477 58.551 58.100 -0.042 0.000 1.473 25 Y CB 0.339 38.794 38.460 -0.010 0.000 1.224 25 Y HN 0.549 nan 8.280 nan 0.000 0.533 26 T N 4.840 119.301 114.554 -0.155 0.000 2.865 26 T HA 0.688 5.037 4.350 -0.001 0.000 0.294 26 T C -1.209 173.257 174.700 -0.390 0.000 1.119 26 T CA -0.747 61.159 62.100 -0.323 0.000 1.007 26 T CB 2.131 70.666 68.868 -0.556 0.000 1.225 26 T HN 0.538 nan 8.240 nan 0.000 0.515 27 I N -0.684 119.831 120.570 -0.092 0.000 3.066 27 I HA 0.551 4.720 4.170 -0.001 0.000 0.307 27 I C 0.584 176.873 176.117 0.287 0.000 1.366 27 I CA 0.275 61.660 61.300 0.142 0.000 0.972 27 I CB 1.584 39.664 38.000 0.133 0.000 1.307 27 I HN 0.904 nan 8.210 nan 0.000 0.470 28 G N 4.359 113.337 108.800 0.295 0.000 2.543 28 G HA2 -0.280 3.679 3.960 -0.001 0.000 0.286 28 G HA3 -0.280 3.679 3.960 -0.001 0.000 0.286 28 G C -0.102 174.907 174.900 0.182 0.000 1.153 28 G CA 0.399 45.617 45.100 0.198 0.000 0.968 28 G HN 0.720 nan 8.290 nan 0.000 0.544 29 I N 2.590 123.234 120.570 0.124 0.000 2.578 29 I HA 0.494 4.663 4.170 -0.001 0.000 0.284 29 I C 1.329 177.573 176.117 0.211 0.000 1.156 29 I CA 0.702 61.994 61.300 -0.014 0.000 1.165 29 I CB 0.296 38.012 38.000 -0.472 0.000 1.567 29 I HN 1.848 nan 8.210 nan 0.000 0.546 30 G N 2.361 111.354 108.800 0.321 0.000 2.143 30 G HA2 -0.336 3.624 3.960 -0.001 0.000 0.248 30 G HA3 -0.336 3.624 3.960 -0.001 0.000 0.248 30 G C 0.156 175.226 174.900 0.283 0.000 0.991 30 G CA -0.085 45.254 45.100 0.398 0.000 0.689 30 G HN 0.694 nan 8.290 nan 0.000 0.522 31 H N -0.031 119.139 119.070 0.167 0.000 2.934 31 H HA 0.514 5.069 4.556 -0.001 0.000 0.273 31 H C 0.652 175.985 175.328 0.009 0.000 1.121 31 H CA -0.766 55.321 56.048 0.064 0.000 1.451 31 H CB 0.445 30.264 29.762 0.095 0.000 1.469 31 H HN 0.359 nan 8.280 nan 0.000 0.476 32 L N 6.061 127.058 121.223 -0.378 0.000 2.477 32 L HA 0.060 4.399 4.340 -0.001 0.000 0.272 32 L C -0.162 176.544 176.870 -0.273 0.000 1.157 32 L CA 0.510 55.200 54.840 -0.250 0.000 0.889 32 L CB 0.005 41.925 42.059 -0.231 0.000 1.158 32 L HN 0.877 nan 8.230 nan 0.000 0.473 33 L N 3.267 124.444 121.223 -0.077 0.000 2.168 33 L HA 0.193 4.532 4.340 -0.001 0.000 0.203 33 L C 0.845 177.699 176.870 -0.026 0.000 1.078 33 L CA 0.917 55.752 54.840 -0.009 0.000 0.780 33 L CB -0.116 41.977 42.059 0.057 0.000 0.939 33 L HN 0.832 nan 8.230 nan 0.000 0.451 34 T N -1.799 112.755 114.554 -0.001 0.000 2.977 34 T HA 0.184 4.534 4.350 -0.001 0.000 0.345 34 T C -0.358 174.312 174.700 -0.050 0.000 1.562 34 T CA -0.678 61.411 62.100 -0.019 0.000 1.090 34 T CB 1.430 70.319 68.868 0.035 0.000 1.383 34 T HN -0.002 nan 8.240 nan 0.000 0.484 35 K N 1.492 121.780 120.400 -0.186 0.000 2.444 35 K HA 0.184 4.503 4.320 -0.001 0.000 0.193 35 K C 0.987 177.582 176.600 -0.008 0.000 1.024 35 K CA -0.021 56.044 56.287 -0.369 0.000 1.077 35 K CB 0.265 32.407 32.500 -0.596 0.000 0.833 35 K HN 0.560 nan 8.250 nan 0.000 0.517 36 S N 1.283 117.025 115.700 0.069 0.000 2.601 36 S HA 0.177 4.646 4.470 -0.001 0.000 0.271 36 S C -1.733 173.017 174.600 0.249 0.000 1.305 36 S CA -1.356 56.920 58.200 0.127 0.000 1.022 36 S CB 0.980 64.225 63.200 0.075 0.000 0.940 36 S HN -0.119 nan 8.310 nan 0.000 0.525 37 P HA 0.095 nan 4.420 nan 0.000 0.229 37 P C 0.332 177.829 177.300 0.328 0.000 1.160 37 P CA 0.302 63.536 63.100 0.223 0.000 0.777 37 P CB -0.061 31.713 31.700 0.123 0.000 0.814 38 S N 0.169 115.997 115.700 0.213 0.000 2.499 38 S HA 0.166 4.636 4.470 -0.001 0.000 0.275 38 S C 1.105 175.686 174.600 -0.031 0.000 1.257 38 S CA -0.638 57.630 58.200 0.113 0.000 1.050 38 S CB 0.016 63.240 63.200 0.041 0.000 0.937 38 S HN -0.123 nan 8.310 nan 0.000 0.490 39 L N 6.099 127.256 121.223 -0.111 0.000 2.141 39 L HA 0.013 4.352 4.340 -0.001 0.000 0.209 39 L C 1.859 178.541 176.870 -0.313 0.000 1.094 39 L CA 1.733 56.295 54.840 -0.465 0.000 0.763 39 L CB -0.502 41.427 42.059 -0.218 0.000 0.908 39 L HN 0.647 nan 8.230 nan 0.000 0.437 40 N N 0.006 118.617 118.700 -0.150 0.000 2.216 40 N HA -0.104 4.636 4.740 -0.001 0.000 0.183 40 N C 1.841 177.292 175.510 -0.097 0.000 1.017 40 N CA 1.340 54.329 53.050 -0.102 0.000 0.861 40 N CB -0.230 38.226 38.487 -0.052 0.000 0.986 40 N HN 0.494 nan 8.380 nan 0.000 0.428 41 A N 1.488 124.256 122.820 -0.086 0.000 1.883 41 A HA -0.073 4.246 4.320 -0.001 0.000 0.217 41 A C 2.431 179.961 177.584 -0.089 0.000 1.186 41 A CA 2.067 54.068 52.037 -0.062 0.000 0.624 41 A CB -0.861 18.123 19.000 -0.026 0.000 0.822 41 A HN 0.324 nan 8.150 nan 0.000 0.444 42 A N -0.417 122.297 122.820 -0.178 0.000 1.908 42 A HA -0.197 4.122 4.320 -0.001 0.000 0.218 42 A C 2.134 179.635 177.584 -0.139 0.000 1.181 42 A CA 1.932 53.848 52.037 -0.200 0.000 0.627 42 A CB -0.461 18.229 19.000 -0.517 0.000 0.818 42 A HN 0.551 nan 8.150 nan 0.000 0.445 43 K N -0.436 119.871 120.400 -0.153 0.000 2.097 43 K HA -0.103 4.216 4.320 -0.001 0.000 0.205 43 K C 2.460 179.028 176.600 -0.054 0.000 1.050 43 K CA 1.311 57.542 56.287 -0.093 0.000 0.938 43 K CB -0.167 32.281 32.500 -0.087 0.000 0.718 43 K HN 0.522 nan 8.250 nan 0.000 0.442 44 S N 1.059 116.726 115.700 -0.054 0.000 2.368 44 S HA -0.139 4.330 4.470 -0.001 0.000 0.224 44 S C 1.804 176.392 174.600 -0.019 0.000 1.029 44 S CA 1.080 59.261 58.200 -0.032 0.000 0.988 44 S CB -0.057 63.126 63.200 -0.029 0.000 0.838 44 S HN 0.173 nan 8.310 nan 0.000 0.462 45 E N 0.975 121.164 120.200 -0.019 0.000 2.077 45 E HA -0.100 4.250 4.350 -0.001 0.000 0.193 45 E C 2.067 178.678 176.600 0.019 0.000 0.989 45 E CA 0.881 57.284 56.400 0.005 0.000 0.800 45 E CB -0.678 29.028 29.700 0.011 0.000 0.746 45 E HN 0.490 nan 8.360 nan 0.000 0.452 46 L N 1.961 123.189 121.223 0.008 0.000 2.042 46 L HA -0.189 4.150 4.340 -0.001 0.000 0.210 46 L C 1.497 178.369 176.870 0.003 0.000 1.076 46 L CA 1.954 56.803 54.840 0.014 0.000 0.749 46 L CB -0.548 41.512 42.059 0.002 0.000 0.893 46 L HN -0.059 nan 8.230 nan 0.000 0.432 47 D N -0.621 119.777 120.400 -0.005 0.000 2.144 47 D HA -0.199 4.440 4.640 -0.001 0.000 0.200 47 D C 2.130 178.428 176.300 -0.003 0.000 0.978 47 D CA 1.172 55.169 54.000 -0.005 0.000 0.833 47 D CB -0.034 40.761 40.800 -0.008 0.000 0.961 47 D HN 0.373 nan 8.370 nan 0.000 0.470 48 K N 0.806 121.206 120.400 -0.000 0.000 2.063 48 K HA -0.107 4.212 4.320 -0.001 0.000 0.208 48 K C 1.908 178.510 176.600 0.004 0.000 1.048 48 K CA 1.415 57.703 56.287 0.003 0.000 0.928 48 K CB -0.002 32.502 32.500 0.007 0.000 0.713 48 K HN 0.034 nan 8.250 nan 0.000 0.442 49 A N 0.521 123.345 122.820 0.006 0.000 1.970 49 A HA -0.017 4.302 4.320 -0.001 0.000 0.216 49 A C 1.916 179.485 177.584 -0.024 0.000 1.170 49 A CA 0.856 52.890 52.037 -0.006 0.000 0.645 49 A CB -0.224 18.772 19.000 -0.007 0.000 0.816 49 A HN 0.261 nan 8.150 nan 0.000 0.447 50 I N -1.195 119.363 120.570 -0.020 0.000 2.584 50 I HA 0.072 4.241 4.170 -0.001 0.000 0.255 50 I C 1.789 177.900 176.117 -0.010 0.000 1.145 50 I CA 1.529 62.818 61.300 -0.019 0.000 1.462 50 I CB -1.398 36.595 38.000 -0.012 0.000 1.102 50 I HN 0.520 nan 8.210 nan 0.000 0.433 51 G N 2.559 111.355 108.800 -0.007 0.000 2.140 51 G HA2 -0.219 3.741 3.960 -0.001 0.000 0.211 51 G HA3 -0.219 3.741 3.960 -0.001 0.000 0.211 51 G C 0.369 175.267 174.900 -0.003 0.000 1.013 51 G CA 0.389 45.487 45.100 -0.004 0.000 0.705 51 G HN 0.580 nan 8.290 nan 0.000 0.508 52 R N -1.704 118.794 120.500 -0.003 0.000 2.752 52 R HA 0.396 4.736 4.340 -0.001 0.000 0.277 52 R C -1.602 174.697 176.300 -0.003 0.000 1.024 52 R CA -0.794 55.304 56.100 -0.003 0.000 0.866 52 R CB -0.085 30.214 30.300 -0.001 0.000 1.278 52 R HN 0.026 nan 8.270 nan 0.000 0.473 53 N N 0.783 119.482 118.700 -0.002 0.000 2.448 53 N HA 0.068 4.807 4.740 -0.001 0.000 0.250 53 N C 0.666 176.175 175.510 -0.002 0.000 1.136 53 N CA 0.363 53.411 53.050 -0.003 0.000 0.953 53 N CB 1.251 39.736 38.487 -0.003 0.000 1.251 53 N HN 0.628 nan 8.380 nan 0.000 0.502 54 T N -0.050 114.503 114.554 -0.002 0.000 3.031 54 T HA 0.019 4.369 4.350 -0.001 0.000 0.254 54 T C 0.956 175.657 174.700 0.002 0.000 1.060 54 T CA 0.193 62.294 62.100 0.002 0.000 1.135 54 T CB -0.137 68.733 68.868 0.003 0.000 0.896 54 T HN 0.497 nan 8.240 nan 0.000 0.472 55 N N 0.962 119.660 118.700 -0.004 0.000 2.747 55 N HA -0.160 4.580 4.740 -0.001 0.000 0.249 55 N C 0.937 176.446 175.510 -0.001 0.000 1.107 55 N CA 1.506 54.553 53.050 -0.004 0.000 0.707 55 N CB -1.595 36.892 38.487 0.000 0.000 1.054 55 N HN 1.228 nan 8.380 nan 0.000 0.555 56 G N -3.007 105.791 108.800 -0.003 0.000 2.179 56 G HA2 -0.212 3.747 3.960 -0.001 0.000 0.260 56 G HA3 -0.212 3.747 3.960 -0.001 0.000 0.260 56 G C -0.091 174.826 174.900 0.029 0.000 0.977 56 G CA 0.401 45.505 45.100 0.006 0.000 0.641 56 G HN 0.989 nan 8.290 nan 0.000 0.533 57 V N 1.638 121.568 119.914 0.027 0.000 2.789 57 V HA 0.806 4.926 4.120 -0.001 0.000 0.311 57 V C 0.414 176.527 176.094 0.031 0.000 1.073 57 V CA -0.409 61.913 62.300 0.037 0.000 0.921 57 V CB 1.992 33.833 31.823 0.031 0.000 1.009 57 V HN 0.750 nan 8.190 nan 0.000 0.426 58 I N 0.469 121.063 120.570 0.039 0.000 3.239 58 I HA 0.894 5.063 4.170 -0.001 0.000 0.314 58 I C 0.208 176.343 176.117 0.031 0.000 1.126 58 I CA -0.675 60.643 61.300 0.031 0.000 0.973 58 I CB 2.445 40.464 38.000 0.033 0.000 1.252 58 I HN 0.665 nan 8.210 nan 0.000 0.463 59 T N -1.203 113.366 114.554 0.025 0.000 2.862 59 T HA 0.329 4.678 4.350 -0.001 0.000 0.276 59 T C 0.753 175.470 174.700 0.029 0.000 0.974 59 T CA -0.317 61.797 62.100 0.023 0.000 0.966 59 T CB 1.807 70.685 68.868 0.017 0.000 1.072 59 T HN 0.903 nan 8.240 nan 0.000 0.538 60 K N 0.209 120.625 120.400 0.026 0.000 2.026 60 K HA -0.149 4.171 4.320 -0.001 0.000 0.208 60 K C 1.654 178.277 176.600 0.037 0.000 1.048 60 K CA 1.932 58.237 56.287 0.030 0.000 0.929 60 K CB -0.481 32.031 32.500 0.021 0.000 0.713 60 K HN 0.620 nan 8.250 nan 0.000 0.439 61 D N 0.850 121.267 120.400 0.028 0.000 2.133 61 D HA -0.183 4.456 4.640 -0.001 0.000 0.195 61 D C 1.755 178.076 176.300 0.035 0.000 0.997 61 D CA 1.418 55.434 54.000 0.028 0.000 0.840 61 D CB -0.171 40.639 40.800 0.016 0.000 0.947 61 D HN 0.440 nan 8.370 nan 0.000 0.452 62 E N 0.612 120.830 120.200 0.029 0.000 2.077 62 E HA -0.144 4.206 4.350 -0.001 0.000 0.193 62 E C 2.147 178.770 176.600 0.039 0.000 0.989 62 E CA 1.009 57.424 56.400 0.025 0.000 0.800 62 E CB -0.088 29.622 29.700 0.017 0.000 0.746 62 E HN 0.217 nan 8.360 nan 0.000 0.452 63 A N 1.373 124.228 122.820 0.058 0.000 1.908 63 A HA -0.266 4.054 4.320 -0.001 0.000 0.218 63 A C 1.960 179.637 177.584 0.156 0.000 1.181 63 A CA 1.682 53.772 52.037 0.089 0.000 0.627 63 A CB -0.432 18.615 19.000 0.078 0.000 0.818 63 A HN 0.164 nan 8.150 nan 0.000 0.445 64 E N -0.755 119.536 120.200 0.151 0.000 2.150 64 E HA -0.152 4.197 4.350 -0.001 0.000 0.193 64 E C 2.093 178.806 176.600 0.189 0.000 0.985 64 E CA 1.163 57.693 56.400 0.217 0.000 0.814 64 E CB -0.047 29.731 29.700 0.129 0.000 0.752 64 E HN 0.630 nan 8.360 nan 0.000 0.466 65 K N 0.642 121.107 120.400 0.109 0.000 2.025 65 K HA -0.128 4.191 4.320 -0.001 0.000 0.207 65 K C 2.080 178.733 176.600 0.088 0.000 1.049 65 K CA 0.879 57.210 56.287 0.072 0.000 0.933 65 K CB -0.040 32.479 32.500 0.032 0.000 0.714 65 K HN 0.101 nan 8.250 nan 0.000 0.438 66 L N 0.217 121.483 121.223 0.072 0.000 2.042 66 L HA -0.210 4.129 4.340 -0.001 0.000 0.210 66 L C 2.437 179.451 176.870 0.239 0.000 1.076 66 L CA 1.521 56.379 54.840 0.030 0.000 0.749 66 L CB -0.513 41.455 42.059 -0.152 0.000 0.893 66 L HN 0.264 nan 8.230 nan 0.000 0.432 67 F N 0.813 120.853 119.950 0.150 0.000 2.146 67 F HA -0.220 4.307 4.527 -0.001 0.000 0.298 67 F C 2.517 178.510 175.800 0.321 0.000 1.096 67 F CA 1.189 59.351 58.000 0.270 0.000 1.275 67 F CB -0.066 39.085 39.000 0.252 0.000 1.008 67 F HN 0.133 nan 8.300 nan 0.000 0.480 68 N N 0.694 119.491 118.700 0.162 0.000 2.069 68 N HA -0.232 4.507 4.740 -0.001 0.000 0.191 68 N C 1.753 177.327 175.510 0.107 0.000 1.031 68 N CA 1.771 54.895 53.050 0.124 0.000 0.852 68 N CB -0.595 37.931 38.487 0.066 0.000 1.018 68 N HN 0.520 nan 8.380 nan 0.000 0.423 69 Q N 0.497 120.361 119.800 0.108 0.000 2.061 69 Q HA -0.131 4.209 4.340 -0.001 0.000 0.204 69 Q C 1.311 177.373 176.000 0.103 0.000 0.984 69 Q CA 1.284 57.139 55.803 0.087 0.000 0.846 69 Q CB -0.007 28.774 28.738 0.072 0.000 0.902 69 Q HN 0.322 nan 8.270 nan 0.000 0.421 70 D N -0.358 120.147 120.400 0.175 0.000 2.144 70 D HA -0.121 4.518 4.640 -0.001 0.000 0.199 70 D C 1.929 178.333 176.300 0.173 0.000 0.984 70 D CA 0.870 54.978 54.000 0.180 0.000 0.834 70 D CB -0.088 40.884 40.800 0.287 0.000 0.955 70 D HN 0.060 nan 8.370 nan 0.000 0.465 71 V N 1.015 121.007 119.914 0.131 0.000 2.358 71 V HA -0.229 3.890 4.120 -0.001 0.000 0.246 71 V C 2.119 178.193 176.094 -0.033 0.000 1.047 71 V CA 1.741 64.023 62.300 -0.030 0.000 1.035 71 V CB -0.400 31.068 31.823 -0.591 0.000 0.658 71 V HN 0.072 nan 8.190 nan 0.000 0.452 72 D N 0.208 120.606 120.400 -0.003 0.000 2.104 72 D HA -0.153 4.486 4.640 -0.001 0.000 0.194 72 D C 2.149 178.450 176.300 0.001 0.000 0.994 72 D CA 1.596 55.601 54.000 0.009 0.000 0.830 72 D CB -0.176 40.646 40.800 0.037 0.000 0.959 72 D HN 0.367 nan 8.370 nan 0.000 0.452 73 A N 0.481 123.307 122.820 0.012 0.000 1.902 73 A HA -0.020 4.299 4.320 -0.001 0.000 0.217 73 A C 2.367 179.935 177.584 -0.025 0.000 1.181 73 A CA 2.328 54.361 52.037 -0.007 0.000 0.623 73 A CB -1.085 17.912 19.000 -0.006 0.000 0.818 73 A HN 0.309 nan 8.150 nan 0.000 0.443 74 A N -0.410 122.404 122.820 -0.010 0.000 1.883 74 A HA -0.081 4.238 4.320 -0.001 0.000 0.217 74 A C 2.241 179.787 177.584 -0.064 0.000 1.186 74 A CA 2.046 54.074 52.037 -0.015 0.000 0.624 74 A CB -1.112 17.930 19.000 0.070 0.000 0.822 74 A HN 0.474 nan 8.150 nan 0.000 0.444 75 V N -0.254 119.617 119.914 -0.071 0.000 2.332 75 V HA -0.287 3.832 4.120 -0.001 0.000 0.248 75 V C 2.638 178.634 176.094 -0.163 0.000 1.055 75 V CA 2.375 64.592 62.300 -0.139 0.000 1.038 75 V CB -0.833 30.941 31.823 -0.082 0.000 0.651 75 V HN 0.522 nan 8.190 nan 0.000 0.450 76 R N -0.036 120.409 120.500 -0.093 0.000 2.090 76 R HA -0.049 4.290 4.340 -0.001 0.000 0.228 76 R C 2.494 178.744 176.300 -0.084 0.000 1.110 76 R CA 1.196 57.250 56.100 -0.077 0.000 0.973 76 R CB -0.748 29.527 30.300 -0.042 0.000 0.869 76 R HN 0.603 nan 8.270 nan 0.000 0.440 77 G N 1.273 110.026 108.800 -0.079 0.000 2.440 77 G HA2 -0.259 3.700 3.960 -0.001 0.000 0.218 77 G HA3 -0.259 3.700 3.960 -0.001 0.000 0.218 77 G C 1.407 176.247 174.900 -0.100 0.000 1.154 77 G CA 0.756 45.812 45.100 -0.075 0.000 0.767 77 G HN 0.170 nan 8.290 nan 0.000 0.552 78 I N 0.572 121.048 120.570 -0.156 0.000 2.127 78 I HA -0.186 3.983 4.170 -0.001 0.000 0.241 78 I C 2.664 178.664 176.117 -0.196 0.000 1.075 78 I CA 0.935 62.104 61.300 -0.220 0.000 1.334 78 I CB -0.235 37.493 38.000 -0.454 0.000 1.040 78 I HN 0.124 nan 8.210 nan 0.000 0.405 79 L N -0.151 120.949 121.223 -0.205 0.000 2.191 79 L HA -0.163 4.176 4.340 -0.001 0.000 0.212 79 L C 2.591 179.422 176.870 -0.065 0.000 1.103 79 L CA 1.091 55.855 54.840 -0.127 0.000 0.769 79 L CB -0.641 41.358 42.059 -0.100 0.000 0.908 79 L HN 0.201 nan 8.230 nan 0.000 0.438 80 R N -0.139 120.323 120.500 -0.063 0.000 2.161 80 R HA -0.002 4.337 4.340 -0.001 0.000 0.213 80 R C 0.910 177.192 176.300 -0.030 0.000 1.055 80 R CA 0.097 56.174 56.100 -0.039 0.000 0.996 80 R CB -0.140 30.137 30.300 -0.038 0.000 0.901 80 R HN 0.265 nan 8.270 nan 0.000 0.456 81 N N 0.972 119.650 118.700 -0.037 0.000 2.411 81 N HA 0.042 4.781 4.740 -0.001 0.000 0.259 81 N C 0.447 175.951 175.510 -0.009 0.000 1.103 81 N CA 0.167 53.203 53.050 -0.023 0.000 0.954 81 N CB 1.664 40.136 38.487 -0.025 0.000 1.085 81 N HN 0.039 nan 8.380 nan 0.000 0.485 82 A N 4.116 126.934 122.820 -0.003 0.000 2.024 82 A HA -0.118 4.202 4.320 -0.001 0.000 0.220 82 A C 0.971 178.562 177.584 0.011 0.000 1.164 82 A CA 1.276 53.316 52.037 0.005 0.000 0.643 82 A CB -0.020 18.982 19.000 0.003 0.000 0.806 82 A HN 0.653 nan 8.150 nan 0.000 0.451 86 P HA -0.054 nan 4.420 nan 0.000 0.218 86 P C 1.438 178.798 177.300 0.100 0.000 1.149 86 P CA 1.013 64.164 63.100 0.086 0.000 0.817 86 P CB 0.136 31.867 31.700 0.052 0.000 0.785 87 V N -0.977 119.004 119.914 0.112 0.000 2.307 87 V HA -0.260 3.859 4.120 -0.001 0.000 0.245 87 V C 2.442 178.640 176.094 0.172 0.000 1.045 87 V CA 1.762 64.133 62.300 0.119 0.000 1.024 87 V CB -1.531 30.355 31.823 0.105 0.000 0.651 87 V HN 0.019 nan 8.190 nan 0.000 0.449 88 Y N 1.281 121.619 120.300 0.063 0.000 2.181 88 Y HA -0.247 4.302 4.550 -0.003 0.000 0.288 88 Y C 2.328 178.266 175.900 0.063 0.000 1.146 88 Y CA 2.017 60.159 58.100 0.071 0.000 1.164 88 Y CB -0.178 38.312 38.460 0.050 0.000 0.982 88 Y HN 0.286 nan 8.280 nan 0.000 0.515 89 D N -0.073 120.429 120.400 0.169 0.000 2.219 89 D HA -0.077 4.562 4.640 -0.001 0.000 0.205 89 D C 1.364 177.674 176.300 0.017 0.000 0.970 89 D CA 1.068 55.113 54.000 0.074 0.000 0.851 89 D CB -0.360 40.505 40.800 0.109 0.000 0.943 89 D HN 0.389 nan 8.370 nan 0.000 0.488 93 A N 0.289 123.022 122.820 -0.146 0.000 1.940 93 A HA -0.051 4.268 4.320 -0.001 0.000 0.219 93 A C 2.175 179.649 177.584 -0.184 0.000 1.176 93 A CA 2.375 54.336 52.037 -0.128 0.000 0.631 93 A CB -0.733 18.242 19.000 -0.041 0.000 0.814 93 A HN 0.371 nan 8.150 nan 0.000 0.446 94 V N -0.130 119.605 119.914 -0.299 0.000 2.307 94 V HA -0.236 3.883 4.120 -0.001 0.000 0.245 94 V C 2.592 178.364 176.094 -0.537 0.000 1.045 94 V CA 2.128 64.086 62.300 -0.569 0.000 1.024 94 V CB -0.821 30.554 31.823 -0.746 0.000 0.651 94 V HN 0.517 nan 8.190 nan 0.000 0.449 95 R N -0.176 120.069 120.500 -0.425 0.000 2.120 95 R HA -0.109 4.230 4.340 -0.001 0.000 0.234 95 R C 2.517 178.677 176.300 -0.233 0.000 1.123 95 R CA 1.244 57.134 56.100 -0.350 0.000 0.975 95 R CB -0.351 29.811 30.300 -0.230 0.000 0.866 95 R HN 0.491 nan 8.270 nan 0.000 0.446 96 R N 0.325 120.690 120.500 -0.224 0.000 2.105 96 R HA -0.112 4.228 4.340 -0.001 0.000 0.239 96 R C 2.305 178.584 176.300 -0.035 0.000 1.135 96 R CA 1.431 57.417 56.100 -0.191 0.000 0.967 96 R CB -0.360 29.693 30.300 -0.412 0.000 0.861 96 R HN 0.209 nan 8.270 nan 0.000 0.442 97 A N 1.549 124.294 122.820 -0.124 0.000 1.930 97 A HA 0.043 4.363 4.320 -0.001 0.000 0.217 97 A C 1.447 178.943 177.584 -0.146 0.000 1.175 97 A CA 1.121 53.122 52.037 -0.062 0.000 0.627 97 A CB -0.439 18.574 19.000 0.021 0.000 0.815 97 A HN 0.398 nan 8.150 nan 0.000 0.443 104 F N 2.241 122.179 119.950 -0.020 0.000 2.126 104 F HA -0.048 4.478 4.527 -0.002 0.000 0.299 104 F C 1.494 177.313 175.800 0.033 0.000 1.096 104 F CA 2.571 60.583 58.000 0.019 0.000 1.255 104 F CB 0.160 39.192 39.000 0.052 0.000 0.997 104 F HN 0.262 nan 8.300 nan 0.000 0.479 108 E N -0.277 119.898 120.200 -0.040 0.000 2.147 108 E HA -0.198 4.151 4.350 -0.001 0.000 0.199 108 E C 2.421 179.016 176.600 -0.009 0.000 1.005 108 E CA 2.223 58.605 56.400 -0.030 0.000 0.810 108 E CB 0.104 29.785 29.700 -0.033 0.000 0.736 108 E HN 0.572 nan 8.360 nan 0.000 0.460 109 T N -0.525 114.026 114.554 -0.006 0.000 2.643 109 T HA -0.133 4.216 4.350 -0.001 0.000 0.264 109 T C 1.844 176.569 174.700 0.042 0.000 1.045 109 T CA 1.155 63.262 62.100 0.012 0.000 1.155 109 T CB -0.909 67.960 68.868 0.001 0.000 0.863 109 T HN 0.363 nan 8.240 nan 0.000 0.420 110 G N 1.590 110.414 108.800 0.041 0.000 2.553 110 G HA2 -0.235 3.724 3.960 -0.001 0.000 0.218 110 G HA3 -0.235 3.724 3.960 -0.001 0.000 0.218 110 G C 1.678 176.659 174.900 0.136 0.000 1.195 110 G CA 1.330 46.483 45.100 0.088 0.000 0.779 110 G HN 0.459 nan 8.290 nan 0.000 0.577 111 V N 1.522 121.448 119.914 0.021 0.000 2.720 111 V HA -0.038 4.082 4.120 -0.001 0.000 0.256 111 V C 3.153 179.323 176.094 0.127 0.000 1.082 111 V CA 1.595 63.889 62.300 -0.010 0.000 1.101 111 V CB -0.746 31.003 31.823 -0.122 0.000 0.693 111 V HN 0.505 nan 8.190 nan 0.000 0.479 112 A N 0.840 123.722 122.820 0.102 0.000 2.121 112 A HA 0.044 4.363 4.320 -0.001 0.000 0.218 112 A C 2.262 179.915 177.584 0.114 0.000 1.154 112 A CA 1.323 53.413 52.037 0.089 0.000 0.679 112 A CB -0.717 18.308 19.000 0.041 0.000 0.795 112 A HN 0.540 nan 8.150 nan 0.000 0.458 113 G N -1.806 107.090 108.800 0.159 0.000 2.776 113 G HA2 0.087 4.047 3.960 -0.001 0.000 0.209 113 G HA3 0.087 4.047 3.960 -0.001 0.000 0.209 113 G C 0.494 175.313 174.900 -0.134 0.000 1.145 113 G CA 0.093 45.201 45.100 0.014 0.000 0.791 113 G HN 0.457 nan 8.290 nan 0.000 0.530 114 F N 0.996 120.926 119.950 -0.033 0.000 2.974 114 F HA 0.236 4.761 4.527 -0.002 0.000 0.292 114 F C 2.047 177.825 175.800 -0.037 0.000 1.209 114 F CA -0.373 57.605 58.000 -0.037 0.000 1.366 114 F CB 0.213 39.174 39.000 -0.065 0.000 1.033 114 F HN -0.075 nan 8.300 nan 0.000 0.516 115 T N 0.026 114.614 114.554 0.057 0.000 2.665 115 T HA -0.215 4.134 4.350 -0.001 0.000 0.268 115 T C 2.080 176.790 174.700 0.016 0.000 1.035 115 T CA 1.734 63.852 62.100 0.031 0.000 1.151 115 T CB -0.101 68.766 68.868 -0.000 0.000 0.862 115 T HN 0.338 nan 8.240 nan 0.000 0.438 116 N N 1.204 119.902 118.700 -0.004 0.000 2.142 116 N HA -0.002 4.737 4.740 -0.001 0.000 0.186 116 N C 1.225 176.732 175.510 -0.004 0.000 1.023 116 N CA 0.455 53.498 53.050 -0.013 0.000 0.852 116 N CB -0.414 38.057 38.487 -0.028 0.000 0.998 116 N HN 0.341 nan 8.380 nan 0.000 0.424 123 Q N 1.293 120.961 119.800 -0.220 0.000 2.365 123 Q HA 0.137 4.476 4.340 -0.001 0.000 0.203 123 Q C -0.623 175.148 176.000 -0.381 0.000 0.929 123 Q CA 0.459 56.124 55.803 -0.231 0.000 0.948 123 Q CB 0.376 29.000 28.738 -0.191 0.000 1.043 123 Q HN 0.133 nan 8.270 nan 0.000 0.505 124 K N 0.286 120.274 120.400 -0.687 0.000 3.129 124 K HA -0.203 4.116 4.320 -0.001 0.000 0.273 124 K C -0.748 175.117 176.600 -1.224 0.000 1.123 124 K CA 0.546 56.056 56.287 -1.295 0.000 0.800 124 K CB -1.426 30.718 32.500 -0.595 0.000 1.238 124 K HN 0.305 nan 8.250 nan 0.000 0.492 125 R N 0.411 120.413 120.500 -0.829 0.000 3.171 125 R HA 0.092 4.431 4.340 -0.001 0.000 0.241 125 R C 0.736 176.848 176.300 -0.313 0.000 1.421 125 R CA -0.314 55.516 56.100 -0.450 0.000 1.444 125 R CB -0.184 29.961 30.300 -0.258 0.000 1.247 125 R HN 0.268 nan 8.270 nan 0.000 0.636 126 W N 1.129 122.426 121.300 -0.005 0.000 2.332 126 W HA -0.194 4.466 4.660 0.000 0.000 0.321 126 W C 1.535 178.060 176.519 0.009 0.000 1.219 126 W CA 0.620 57.969 57.345 0.006 0.000 1.277 126 W CB -0.140 29.336 29.460 0.027 0.000 1.161 126 W HN 0.395 nan 8.180 nan 0.000 0.476 127 D N 0.193 120.706 120.400 0.189 0.000 2.178 127 D HA -0.147 4.492 4.640 -0.001 0.000 0.201 127 D C 1.719 178.059 176.300 0.067 0.000 0.980 127 D CA 1.472 55.543 54.000 0.118 0.000 0.842 127 D CB -0.226 40.624 40.800 0.084 0.000 0.948 127 D HN 0.433 nan 8.370 nan 0.000 0.472 128 E N 0.833 121.049 120.200 0.028 0.000 2.072 128 E HA -0.054 4.295 4.350 -0.001 0.000 0.190 128 E C 2.196 178.801 176.600 0.008 0.000 0.982 128 E CA 0.615 57.015 56.400 0.001 0.000 0.803 128 E CB 0.013 29.693 29.700 -0.033 0.000 0.755 128 E HN 0.124 nan 8.360 nan 0.000 0.453 129 A N 1.515 124.341 122.820 0.010 0.000 1.940 129 A HA -0.163 4.156 4.320 -0.001 0.000 0.219 129 A C 2.366 179.980 177.584 0.050 0.000 1.176 129 A CA 1.733 53.776 52.037 0.011 0.000 0.631 129 A CB -0.623 18.374 19.000 -0.005 0.000 0.814 129 A HN 0.295 nan 8.150 nan 0.000 0.446 130 A N -0.693 122.181 122.820 0.090 0.000 1.930 130 A HA 0.042 4.361 4.320 -0.001 0.000 0.217 130 A C 2.202 179.820 177.584 0.056 0.000 1.175 130 A CA 1.686 53.789 52.037 0.111 0.000 0.627 130 A CB -0.774 18.306 19.000 0.134 0.000 0.815 130 A HN 0.380 nan 8.150 nan 0.000 0.443 131 V N 1.076 121.005 119.914 0.026 0.000 2.358 131 V HA -0.235 3.884 4.120 -0.001 0.000 0.246 131 V C 2.488 178.569 176.094 -0.021 0.000 1.047 131 V CA 1.982 64.270 62.300 -0.020 0.000 1.035 131 V CB -0.934 30.881 31.823 -0.013 0.000 0.658 131 V HN 0.735 nan 8.190 nan 0.000 0.452 132 N N 0.441 119.148 118.700 0.012 0.000 2.120 132 N HA -0.153 4.586 4.740 -0.001 0.000 0.188 132 N C 1.888 177.448 175.510 0.084 0.000 1.024 132 N CA 1.491 54.556 53.050 0.024 0.000 0.852 132 N CB -0.103 38.399 38.487 0.024 0.000 1.003 132 N HN 0.429 nan 8.380 nan 0.000 0.424 133 L N 0.738 122.047 121.223 0.143 0.000 2.191 133 L HA -0.115 4.224 4.340 -0.001 0.000 0.212 133 L C 2.471 179.526 176.870 0.308 0.000 1.103 133 L CA 1.058 56.102 54.840 0.339 0.000 0.769 133 L CB -0.346 41.941 42.059 0.379 0.000 0.908 133 L HN 0.191 nan 8.230 nan 0.000 0.438 134 A N -0.493 122.320 122.820 -0.013 0.000 2.066 134 A HA -0.095 4.224 4.320 -0.001 0.000 0.218 134 A C 1.273 178.678 177.584 -0.298 0.000 1.157 134 A CA 0.683 52.447 52.037 -0.456 0.000 0.670 134 A CB -0.198 18.323 19.000 -0.799 0.000 0.804 134 A HN 0.261 nan 8.150 nan 0.000 0.453 135 K N 1.940 122.294 120.400 -0.077 0.000 2.278 135 K HA 0.222 4.541 4.320 -0.001 0.000 0.237 135 K C -0.599 176.034 176.600 0.055 0.000 1.229 135 K CA 0.308 56.586 56.287 -0.016 0.000 1.155 135 K CB -0.333 32.151 32.500 -0.026 0.000 1.590 135 K HN 0.485 nan 8.250 nan 0.000 0.290 136 S N -0.819 114.973 115.700 0.154 0.000 2.537 136 S HA 0.251 4.720 4.470 -0.001 0.000 0.270 136 S C 0.565 175.337 174.600 0.287 0.000 1.142 136 S CA -1.152 57.185 58.200 0.229 0.000 0.870 136 S CB 2.148 65.639 63.200 0.484 0.000 1.112 136 S HN 0.537 nan 8.310 nan 0.000 0.466 137 R N 0.296 120.938 120.500 0.237 0.000 2.105 137 R HA -0.142 4.198 4.340 -0.001 0.000 0.239 137 R C 1.785 178.273 176.300 0.313 0.000 1.135 137 R CA 2.129 58.365 56.100 0.227 0.000 0.967 137 R CB -0.483 29.927 30.300 0.184 0.000 0.861 137 R HN 0.807 nan 8.270 nan 0.000 0.442 138 W N 0.730 122.174 121.300 0.241 0.000 2.302 138 W HA -0.330 4.330 4.660 0.000 0.000 0.320 138 W C 1.902 178.568 176.519 0.244 0.000 1.241 138 W CA 2.044 59.544 57.345 0.259 0.000 1.264 138 W CB -1.040 28.639 29.460 0.365 0.000 1.154 138 W HN 0.226 nan 8.180 nan 0.000 0.483 139 Y N 1.575 121.884 120.300 0.016 0.000 2.200 139 Y HA -0.189 4.360 4.550 -0.001 0.000 0.290 139 Y C 2.144 177.954 175.900 -0.150 0.000 1.137 139 Y CA 2.651 60.572 58.100 -0.298 0.000 1.163 139 Y CB -0.988 37.410 38.460 -0.102 0.000 0.988 139 Y HN 0.023 nan 8.280 nan 0.000 0.518 140 N N -0.507 118.261 118.700 0.113 0.000 2.309 140 N HA -0.167 4.572 4.740 -0.001 0.000 0.182 140 N C 1.608 177.085 175.510 -0.055 0.000 1.018 140 N CA 1.329 54.388 53.050 0.015 0.000 0.876 140 N CB -0.038 38.512 38.487 0.106 0.000 0.972 140 N HN 0.370 nan 8.380 nan 0.000 0.434 141 Q N -0.668 119.122 119.800 -0.018 0.000 2.165 141 Q HA 0.081 4.420 4.340 -0.001 0.000 0.197 141 Q C 0.481 176.434 176.000 -0.079 0.000 0.952 141 Q CA 1.022 56.813 55.803 -0.021 0.000 0.848 141 Q CB -0.001 28.770 28.738 0.055 0.000 0.931 141 Q HN 0.411 nan 8.270 nan 0.000 0.470 142 T N -1.522 112.946 114.554 -0.143 0.000 3.401 142 T HA 0.318 4.667 4.350 -0.001 0.000 0.341 142 T C -2.335 172.159 174.700 -0.342 0.000 1.674 142 T CA -1.671 60.326 62.100 -0.172 0.000 1.600 142 T CB 1.306 70.139 68.868 -0.058 0.000 0.974 142 T HN -0.116 nan 8.240 nan 0.000 0.672 143 P HA -0.074 nan 4.420 nan 0.000 0.216 143 P C 1.307 178.357 177.300 -0.417 0.000 1.153 143 P CA 1.069 63.811 63.100 -0.596 0.000 0.848 143 P CB 0.196 31.564 31.700 -0.554 0.000 0.787 144 N N -0.135 118.408 118.700 -0.262 0.000 2.084 144 N HA -0.148 4.591 4.740 -0.001 0.000 0.190 144 N C 1.964 177.372 175.510 -0.171 0.000 1.030 144 N CA 0.962 53.899 53.050 -0.188 0.000 0.849 144 N CB -0.835 37.571 38.487 -0.135 0.000 1.012 144 N HN 0.166 nan 8.380 nan 0.000 0.423 145 R N 0.915 121.328 120.500 -0.145 0.000 2.080 145 R HA -0.058 4.281 4.340 -0.001 0.000 0.236 145 R C 2.062 178.303 176.300 -0.098 0.000 1.137 145 R CA 1.513 57.574 56.100 -0.066 0.000 0.943 145 R CB -0.299 30.017 30.300 0.028 0.000 0.846 145 R HN 0.194 nan 8.270 nan 0.000 0.431 146 A N 1.337 123.939 122.820 -0.364 0.000 1.892 146 A HA -0.239 4.081 4.320 -0.001 0.000 0.218 146 A C 2.065 179.513 177.584 -0.227 0.000 1.188 146 A CA 1.931 53.523 52.037 -0.741 0.000 0.631 146 A CB -0.476 17.814 19.000 -1.184 0.000 0.822 146 A HN 0.382 nan 8.150 nan 0.000 0.447 147 K N -0.774 119.540 120.400 -0.143 0.000 2.044 147 K HA -0.183 4.137 4.320 -0.001 0.000 0.210 147 K C 2.367 178.969 176.600 0.004 0.000 1.049 147 K CA 1.813 58.096 56.287 -0.006 0.000 0.927 147 K CB -0.231 32.243 32.500 -0.043 0.000 0.713 147 K HN 0.433 nan 8.250 nan 0.000 0.443 148 R N 0.368 120.829 120.500 -0.065 0.000 2.091 148 R HA -0.122 4.217 4.340 -0.001 0.000 0.238 148 R C 2.337 178.700 176.300 0.104 0.000 1.136 148 R CA 1.435 57.468 56.100 -0.113 0.000 0.959 148 R CB -0.570 29.474 30.300 -0.428 0.000 0.856 148 R HN 0.029 nan 8.270 nan 0.000 0.437 149 V N 1.512 121.553 119.914 0.212 0.000 2.287 149 V HA -0.268 3.851 4.120 -0.001 0.000 0.248 149 V C 2.280 178.547 176.094 0.289 0.000 1.053 149 V CA 1.871 64.345 62.300 0.289 0.000 1.027 149 V CB -0.416 31.714 31.823 0.511 0.000 0.646 149 V HN 0.277 nan 8.190 nan 0.000 0.447 150 I N -0.153 120.635 120.570 0.364 0.000 2.226 150 I HA -0.230 3.939 4.170 -0.001 0.000 0.245 150 I C 2.526 178.809 176.117 0.276 0.000 1.100 150 I CA 1.841 63.386 61.300 0.409 0.000 1.374 150 I CB -0.573 37.608 38.000 0.302 0.000 1.057 150 I HN 0.316 nan 8.210 nan 0.000 0.413 151 T N -0.208 114.444 114.554 0.164 0.000 2.788 151 T HA -0.162 4.188 4.350 -0.001 0.000 0.268 151 T C 1.901 176.635 174.700 0.057 0.000 1.044 151 T CA 1.911 64.070 62.100 0.099 0.000 1.139 151 T CB -0.333 68.569 68.868 0.056 0.000 0.867 151 T HN 0.360 nan 8.240 nan 0.000 0.454 152 T N 1.446 116.025 114.554 0.043 0.000 2.684 152 T HA -0.026 4.323 4.350 -0.001 0.000 0.267 152 T C 1.579 176.183 174.700 -0.161 0.000 1.036 152 T CA 1.161 63.200 62.100 -0.101 0.000 1.148 152 T CB -0.516 68.266 68.868 -0.143 0.000 0.863 152 T HN 0.388 nan 8.240 nan 0.000 0.436 153 F N 0.719 120.623 119.950 -0.077 0.000 2.206 153 F HA 0.067 4.593 4.527 -0.001 0.000 0.298 153 F C 2.776 178.465 175.800 -0.185 0.000 1.090 153 F CA 0.636 58.552 58.000 -0.140 0.000 1.323 153 F CB -0.061 38.968 39.000 0.048 0.000 1.028 153 F HN -0.063 nan 8.300 nan 0.000 0.492 154 R N 0.109 120.721 120.500 0.188 0.000 2.096 154 R HA -0.154 4.185 4.340 -0.001 0.000 0.235 154 R C 2.148 178.421 176.300 -0.045 0.000 1.127 154 R CA 2.007 58.185 56.100 0.130 0.000 0.968 154 R CB -0.358 30.027 30.300 0.141 0.000 0.861 154 R HN 0.358 nan 8.270 nan 0.000 0.440 155 T N -4.805 109.687 114.554 -0.103 0.000 3.040 155 T HA 0.181 4.530 4.350 -0.001 0.000 0.252 155 T C 1.357 175.899 174.700 -0.262 0.000 1.064 155 T CA 0.574 62.589 62.100 -0.142 0.000 1.110 155 T CB 0.617 69.439 68.868 -0.077 0.000 0.921 155 T HN 0.359 nan 8.240 nan 0.000 0.480 156 G N 1.771 110.354 108.800 -0.363 0.000 2.155 156 G HA2 -0.227 3.733 3.960 -0.001 0.000 0.257 156 G HA3 -0.227 3.733 3.960 -0.001 0.000 0.257 156 G C 0.263 174.935 174.900 -0.380 0.000 0.983 156 G CA 0.866 45.711 45.100 -0.426 0.000 0.676 156 G HN 1.273 nan 8.290 nan 0.000 0.528 157 T N -4.209 110.156 114.554 -0.315 0.000 2.926 157 T HA 0.573 4.922 4.350 -0.001 0.000 0.289 157 T C 0.408 174.963 174.700 -0.242 0.000 1.054 157 T CA -0.505 61.445 62.100 -0.250 0.000 1.015 157 T CB 1.393 70.213 68.868 -0.081 0.000 1.167 157 T HN 0.317 nan 8.240 nan 0.000 0.526 158 W N 0.539 121.841 121.300 0.003 0.000 3.400 158 W HA 0.237 4.896 4.660 -0.001 0.000 0.347 158 W C 0.933 177.517 176.519 0.108 0.000 1.218 158 W CA -0.629 56.751 57.345 0.059 0.000 1.837 158 W CB 0.017 29.489 29.460 0.019 0.000 1.067 158 W HN 0.739 nan 8.180 nan 0.000 0.701 159 D N 0.923 121.454 120.400 0.220 0.000 2.133 159 D HA -0.222 4.417 4.640 -0.001 0.000 0.195 159 D C 2.210 178.588 176.300 0.131 0.000 0.997 159 D CA 1.725 55.815 54.000 0.150 0.000 0.840 159 D CB -0.630 40.216 40.800 0.076 0.000 0.947 159 D HN 0.224 nan 8.370 nan 0.000 0.452 160 A N -0.532 122.358 122.820 0.117 0.000 2.178 160 A HA -0.148 4.171 4.320 -0.001 0.000 0.218 160 A C 1.331 178.826 177.584 -0.148 0.000 1.157 160 A CA 0.882 52.895 52.037 -0.041 0.000 0.689 160 A CB -0.539 18.395 19.000 -0.109 0.000 0.787 160 A HN 0.289 nan 8.150 nan 0.000 0.465 161 Y N -0.735 119.629 120.300 0.107 0.000 2.445 161 Y HA 0.242 4.791 4.550 -0.001 0.000 0.247 161 Y C 1.062 176.986 175.900 0.040 0.000 1.129 161 Y CA -0.086 58.063 58.100 0.080 0.000 1.251 161 Y CB 0.445 38.979 38.460 0.124 0.000 1.176 161 Y HN 0.106 nan 8.280 nan 0.000 0.522 162 K N 0.000 120.503 120.400 0.172 0.000 2.780 162 K HA 0.000 4.319 4.320 -0.001 0.000 0.191 162 K CA 0.000 56.345 56.287 0.096 0.000 0.838 162 K CB 0.000 32.557 32.500 0.095 0.000 1.064 162 K HN 0.000 nan 8.250 nan 0.000 0.543