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 1thq_1_A DATA FIRST_RESID 7 DATA SEQUENCE TTFRENIAQT WQQPEHYDLY IPAITWHARF AXXXXXXXXX XERPWGGGFG DATA SEQUENCE LSRWDEKGNW HGLYAMAFKD SWNKWEPIAG YGWESTWRPL ADENFHLGLG DATA SEQUENCE FTAGVTARDN WNYIPLPVLL PLASVGYGPV TFQMTYIPGT YNNGNVYFAW DATA SEQUENCE MRFQFLE 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 7 T HA 0.000 nan 4.350 nan 0.000 0.228 7 T C 0.000 174.714 174.700 0.024 0.000 1.109 7 T CA 0.000 62.118 62.100 0.029 0.000 1.349 7 T CB 0.000 68.876 68.868 0.013 0.000 0.612 8 T N 2.245 116.827 114.554 0.045 0.000 2.867 8 T HA 0.075 4.426 4.350 0.002 0.000 0.268 8 T C 1.447 176.186 174.700 0.066 0.000 1.057 8 T CA 1.108 63.233 62.100 0.042 0.000 1.136 8 T CB -0.316 68.579 68.868 0.046 0.000 0.874 8 T HN 0.299 nan 8.240 nan 0.000 0.466 9 F N 2.316 122.227 119.950 -0.065 0.000 2.186 9 F HA 0.021 4.549 4.527 0.002 0.000 0.299 9 F C 2.280 177.990 175.800 -0.150 0.000 1.090 9 F CA 0.992 58.940 58.000 -0.087 0.000 1.307 9 F CB -0.137 38.835 39.000 -0.047 0.000 1.019 9 F HN -0.064 nan 8.300 nan 0.000 0.489 10 R N 0.309 120.716 120.500 -0.154 0.000 2.062 10 R HA -0.115 4.226 4.340 0.002 0.000 0.229 10 R C 2.147 178.295 176.300 -0.253 0.000 1.128 10 R CA 1.646 57.588 56.100 -0.262 0.000 0.960 10 R CB -0.621 29.602 30.300 -0.128 0.000 0.855 10 R HN 0.375 nan 8.270 nan 0.000 0.432 11 E N 0.639 120.747 120.200 -0.153 0.000 2.049 11 E HA -0.213 4.138 4.350 0.002 0.000 0.198 11 E C 1.837 178.343 176.600 -0.157 0.000 1.007 11 E CA 1.306 57.631 56.400 -0.125 0.000 0.809 11 E CB -0.139 29.522 29.700 -0.066 0.000 0.749 11 E HN 0.284 nan 8.360 nan 0.000 0.450 12 N N 0.780 119.378 118.700 -0.170 0.000 2.069 12 N HA -0.141 4.600 4.740 0.002 0.000 0.191 12 N C 1.962 177.310 175.510 -0.269 0.000 1.031 12 N CA 0.951 53.892 53.050 -0.182 0.000 0.852 12 N CB -0.328 38.148 38.487 -0.020 0.000 1.018 12 N HN 0.163 nan 8.380 nan 0.000 0.423 13 I N 1.134 121.395 120.570 -0.515 0.000 2.163 13 I HA -0.295 3.876 4.170 0.002 0.000 0.243 13 I C 2.297 178.292 176.117 -0.205 0.000 1.085 13 I CA 1.235 62.190 61.300 -0.575 0.000 1.347 13 I CB -0.347 37.145 38.000 -0.846 0.000 1.044 13 I HN 0.083 nan 8.210 nan 0.000 0.408 14 A N 0.106 122.791 122.820 -0.225 0.000 1.892 14 A HA -0.336 3.985 4.320 0.002 0.000 0.218 14 A C 2.292 179.882 177.584 0.010 0.000 1.188 14 A CA 2.257 54.222 52.037 -0.119 0.000 0.631 14 A CB -0.863 18.036 19.000 -0.169 0.000 0.822 14 A HN 0.568 nan 8.150 nan 0.000 0.447 15 Q N -0.841 118.926 119.800 -0.055 0.000 2.124 15 Q HA -0.148 4.193 4.340 0.002 0.000 0.202 15 Q C 1.888 177.884 176.000 -0.005 0.000 0.977 15 Q CA 2.095 57.875 55.803 -0.039 0.000 0.850 15 Q CB -0.332 28.349 28.738 -0.094 0.000 0.901 15 Q HN 0.603 nan 8.270 nan 0.000 0.429 16 T N 0.033 114.587 114.554 -0.000 0.000 2.821 16 T HA -0.158 4.193 4.350 0.002 0.000 0.267 16 T C 1.081 175.845 174.700 0.107 0.000 1.046 16 T CA 1.013 63.138 62.100 0.042 0.000 1.139 16 T CB -0.417 68.509 68.868 0.097 0.000 0.871 16 T HN 0.476 nan 8.240 nan 0.000 0.454 17 W N 1.990 123.256 121.300 -0.057 0.000 2.379 17 W HA -0.073 4.588 4.660 0.002 0.000 0.307 17 W C 1.953 178.453 176.519 -0.031 0.000 1.200 17 W CA 1.250 58.570 57.345 -0.042 0.000 1.297 17 W CB -0.260 29.158 29.460 -0.069 0.000 1.140 17 W HN 0.354 nan 8.180 nan 0.000 0.507 18 Q N -0.763 119.186 119.800 0.248 0.000 2.165 18 Q HA -0.081 4.260 4.340 0.002 0.000 0.197 18 Q C 0.532 176.570 176.000 0.064 0.000 0.952 18 Q CA 0.921 56.817 55.803 0.155 0.000 0.848 18 Q CB 0.015 28.824 28.738 0.117 0.000 0.931 18 Q HN 0.297 nan 8.270 nan 0.000 0.470 19 Q N 0.974 120.800 119.800 0.043 0.000 2.831 19 Q HA 0.275 4.616 4.340 0.002 0.000 0.366 19 Q C -2.442 173.561 176.000 0.005 0.000 0.899 19 Q CA -1.535 54.278 55.803 0.017 0.000 0.987 19 Q CB 1.343 30.088 28.738 0.011 0.000 1.382 19 Q HN 0.141 nan 8.270 nan 0.000 0.403 20 P HA 0.029 nan 4.420 nan 0.000 0.274 20 P C -0.184 177.109 177.300 -0.013 0.000 1.237 20 P CA 0.034 63.137 63.100 0.005 0.000 0.793 20 P CB 1.355 33.067 31.700 0.021 0.000 0.977 21 E N -0.562 119.612 120.200 -0.044 0.000 2.413 21 E HA 0.066 4.417 4.350 0.002 0.000 0.203 21 E C 0.245 176.587 176.600 -0.430 0.000 0.957 21 E CA 0.231 56.504 56.400 -0.211 0.000 0.950 21 E CB 0.265 29.825 29.700 -0.233 0.000 0.957 21 E HN 0.560 nan 8.360 nan 0.000 0.497 22 H N -1.100 118.045 119.070 0.125 0.000 2.985 22 H HA 0.235 4.793 4.556 0.002 0.000 0.360 22 H C -1.194 174.268 175.328 0.224 0.000 1.221 22 H CA -0.855 55.279 56.048 0.142 0.000 1.121 22 H CB 1.360 31.199 29.762 0.128 0.000 1.854 22 H HN -0.026 nan 8.280 nan 0.000 0.551 23 Y N -0.645 119.861 120.300 0.343 0.000 2.528 23 Y HA 0.612 5.162 4.550 0.002 0.000 0.335 23 Y C -0.897 175.249 175.900 0.410 0.000 1.093 23 Y CA -0.890 57.400 58.100 0.317 0.000 1.134 23 Y CB 1.413 40.009 38.460 0.228 0.000 1.253 23 Y HN 0.322 nan 8.280 nan 0.000 0.478 24 D N 2.173 122.912 120.400 0.566 0.000 2.671 24 D HA 0.370 5.011 4.640 0.002 0.000 0.232 24 D C -1.696 174.913 176.300 0.514 0.000 1.114 24 D CA -0.470 53.763 54.000 0.388 0.000 0.858 24 D CB 3.223 44.078 40.800 0.092 0.000 1.544 24 D HN 0.589 nan 8.370 nan 0.000 0.471 25 L N 1.749 123.253 121.223 0.467 0.000 2.322 25 L HA 0.434 4.775 4.340 0.002 0.000 0.281 25 L C -1.787 175.264 176.870 0.301 0.000 1.014 25 L CA -0.421 54.724 54.840 0.508 0.000 0.815 25 L CB 0.980 43.405 42.059 0.610 0.000 1.247 25 L HN 0.237 nan 8.230 nan 0.000 0.421 26 Y N 5.818 126.302 120.300 0.308 0.000 2.328 26 Y HA 0.635 5.186 4.550 0.002 0.000 0.336 26 Y C -0.354 175.675 175.900 0.216 0.000 0.960 26 Y CA -0.837 57.383 58.100 0.200 0.000 1.134 26 Y CB 1.567 39.994 38.460 -0.054 0.000 1.166 26 Y HN 0.307 nan 8.280 nan 0.000 0.464 27 I N 5.689 126.512 120.570 0.422 0.000 2.439 27 I HA 0.332 4.503 4.170 0.002 0.000 0.285 27 I C -2.666 173.665 176.117 0.357 0.000 1.021 27 I CA -3.058 58.455 61.300 0.354 0.000 1.091 27 I CB 1.766 40.002 38.000 0.395 0.000 1.242 27 I HN 0.324 nan 8.210 nan 0.000 0.439 28 P HA 0.135 nan 4.420 nan 0.000 0.266 28 P C 0.102 177.494 177.300 0.154 0.000 1.195 28 P CA 0.290 63.567 63.100 0.295 0.000 0.768 28 P CB 1.253 33.170 31.700 0.362 0.000 0.838 29 A N 3.803 126.645 122.820 0.037 0.000 2.016 29 A HA 0.419 4.740 4.320 0.002 0.000 0.202 29 A C 0.410 178.027 177.584 0.054 0.000 1.632 29 A CA 0.650 52.733 52.037 0.076 0.000 0.891 29 A CB -0.037 19.027 19.000 0.106 0.000 1.103 29 A HN 0.527 nan 8.150 nan 0.000 0.547 30 I N -1.384 119.179 120.570 -0.011 0.000 2.908 30 I HA 0.502 4.673 4.170 0.002 0.000 0.300 30 I C -1.578 174.586 176.117 0.079 0.000 1.385 30 I CA -0.280 61.076 61.300 0.093 0.000 1.004 30 I CB 2.298 40.421 38.000 0.204 0.000 1.309 30 I HN 0.130 nan 8.210 nan 0.000 0.449 31 T N 5.021 119.701 114.554 0.210 0.000 2.912 31 T HA 0.750 5.101 4.350 0.002 0.000 0.299 31 T C -2.028 172.982 174.700 0.517 0.000 1.052 31 T CA -0.315 61.948 62.100 0.271 0.000 0.996 31 T CB 0.949 69.928 68.868 0.186 0.000 1.070 31 T HN 0.664 nan 8.240 nan 0.000 0.465 32 W N 3.080 124.500 121.300 0.201 0.000 3.118 32 W HA 0.608 5.269 4.660 0.001 0.000 0.328 32 W C -1.226 175.431 176.519 0.230 0.000 1.239 32 W CA -1.078 56.430 57.345 0.271 0.000 1.176 32 W CB 0.631 30.282 29.460 0.318 0.000 1.433 32 W HN 0.579 nan 8.180 nan 0.000 0.562 33 H N 2.084 121.339 119.070 0.308 0.000 2.722 33 H HA 0.384 4.942 4.556 0.003 0.000 0.328 33 H C 0.504 175.849 175.328 0.029 0.000 1.067 33 H CA 0.423 56.533 56.048 0.105 0.000 1.447 33 H CB 1.542 31.396 29.762 0.154 0.000 1.469 33 H HN 0.713 nan 8.280 nan 0.000 0.544 34 A N 4.177 126.920 122.820 -0.128 0.000 2.580 34 A HA -0.072 4.249 4.320 0.002 0.000 0.244 34 A C 0.963 178.563 177.584 0.026 0.000 1.045 34 A CA 0.147 52.107 52.037 -0.129 0.000 0.761 34 A CB -0.137 18.640 19.000 -0.371 0.000 0.962 34 A HN 1.054 nan 8.150 nan 0.000 0.512 35 R N 0.872 121.369 120.500 -0.005 0.000 3.989 35 R HA -0.232 4.109 4.340 0.002 0.000 0.377 35 R C -0.400 175.940 176.300 0.067 0.000 1.158 35 R CA 1.141 57.222 56.100 -0.031 0.000 1.035 35 R CB -2.621 27.709 30.300 0.050 0.000 1.557 35 R HN 1.249 nan 8.270 nan 0.000 0.551 36 F N -1.889 118.241 119.950 0.299 0.000 3.056 36 F HA -0.272 4.256 4.527 0.002 0.000 0.301 36 F C 1.102 177.000 175.800 0.163 0.000 0.907 36 F CA 0.310 58.457 58.000 0.246 0.000 1.113 36 F CB -1.721 37.386 39.000 0.180 0.000 1.123 36 F HN 0.411 nan 8.300 nan 0.000 0.661 49 R N 2.772 123.346 120.500 0.123 0.000 2.694 49 R HA 0.392 4.733 4.340 0.002 0.000 0.268 49 R C -2.302 174.105 176.300 0.178 0.000 1.061 49 R CA -0.859 55.319 56.100 0.131 0.000 1.133 49 R CB -0.378 29.997 30.300 0.124 0.000 1.020 49 R HN 0.079 nan 8.270 nan 0.000 0.475 50 P HA -0.085 nan 4.420 nan 0.000 0.269 50 P C -1.051 176.493 177.300 0.407 0.000 1.209 50 P CA -0.300 62.993 63.100 0.322 0.000 0.776 50 P CB 0.333 32.248 31.700 0.358 0.000 0.876 51 W N 2.827 124.297 121.300 0.285 0.000 2.170 51 W HA 0.370 5.031 4.660 0.002 0.000 0.342 51 W C 0.859 177.587 176.519 0.350 0.000 1.294 51 W CA 2.228 59.733 57.345 0.266 0.000 1.246 51 W CB 0.264 29.857 29.460 0.221 0.000 1.156 51 W HN 0.855 nan 8.180 nan 0.000 0.572 52 G N 1.646 110.174 108.800 -0.452 0.000 2.362 52 G HA2 0.470 4.431 3.960 0.002 0.000 0.517 52 G HA3 0.470 4.431 3.960 0.002 0.000 0.517 52 G C -0.515 174.215 174.900 -0.283 0.000 1.256 52 G CA -0.406 44.448 45.100 -0.409 0.000 1.027 52 G HN 1.718 nan 8.290 nan 0.000 0.491 53 G N -2.223 106.396 108.800 -0.302 0.000 2.316 53 G HA2 0.845 4.806 3.960 0.002 0.000 0.296 53 G HA3 0.845 4.806 3.960 0.002 0.000 0.296 53 G C -0.193 174.589 174.900 -0.196 0.000 1.399 53 G CA 1.050 46.075 45.100 -0.125 0.000 0.833 53 G HN 2.535 nan 8.290 nan 0.000 0.565 54 G N -1.623 107.175 108.800 -0.003 0.000 2.645 54 G HA2 0.976 4.937 3.960 0.002 0.000 0.292 54 G HA3 0.976 4.937 3.960 0.002 0.000 0.292 54 G C -1.251 173.824 174.900 0.292 0.000 1.415 54 G CA 0.000 45.046 45.100 -0.089 0.000 0.785 54 G HN 1.668 nan 8.290 nan 0.000 0.483 55 F N -1.924 118.174 119.950 0.247 0.000 2.664 55 F HA 0.966 5.494 4.527 0.002 0.000 0.317 55 F C 0.221 176.258 175.800 0.394 0.000 1.108 55 F CA -0.822 57.412 58.000 0.390 0.000 0.957 55 F CB 1.705 40.834 39.000 0.214 0.000 1.365 55 F HN 1.121 nan 8.300 nan 0.000 0.475 56 G N 0.241 109.465 108.800 0.706 0.000 2.548 56 G HA2 0.585 4.546 3.960 0.002 0.000 0.301 56 G HA3 0.585 4.546 3.960 0.002 0.000 0.301 56 G C -2.459 172.711 174.900 0.449 0.000 1.349 56 G CA -1.104 44.304 45.100 0.514 0.000 0.792 56 G HN 0.793 nan 8.290 nan 0.000 0.481 57 L N 0.665 122.061 121.223 0.288 0.000 2.333 57 L HA 0.841 5.182 4.340 0.002 0.000 0.269 57 L C 0.390 177.343 176.870 0.139 0.000 1.010 57 L CA -0.807 54.157 54.840 0.206 0.000 0.818 57 L CB 2.231 44.335 42.059 0.075 0.000 1.306 57 L HN 0.885 nan 8.230 nan 0.000 0.430 58 S N 1.143 116.907 115.700 0.107 0.000 2.615 58 S HA 0.865 5.336 4.470 0.002 0.000 0.269 58 S C -1.224 173.350 174.600 -0.043 0.000 1.161 58 S CA -1.100 57.052 58.200 -0.081 0.000 0.817 58 S CB 2.582 65.745 63.200 -0.062 0.000 1.131 58 S HN 0.799 nan 8.310 nan 0.000 0.467 59 R N -0.774 119.600 120.500 -0.211 0.000 2.663 59 R HA 0.572 4.914 4.340 0.002 0.000 0.267 59 R C -2.273 173.931 176.300 -0.159 0.000 1.038 59 R CA -0.971 55.100 56.100 -0.048 0.000 0.886 59 R CB 0.637 30.932 30.300 -0.008 0.000 1.249 59 R HN 0.657 nan 8.270 nan 0.000 0.463 60 W N 2.491 123.914 121.300 0.206 0.000 2.391 60 W HA 0.245 4.906 4.660 0.002 0.000 0.311 60 W C -0.106 176.525 176.519 0.187 0.000 1.087 60 W CA -0.005 57.466 57.345 0.209 0.000 1.209 60 W CB 1.364 30.926 29.460 0.170 0.000 1.273 60 W HN 0.669 nan 8.180 nan 0.000 0.482 61 D N 0.581 121.263 120.400 0.469 0.000 2.478 61 D HA 0.006 4.647 4.640 0.002 0.000 0.269 61 D C 1.218 177.692 176.300 0.290 0.000 1.232 61 D CA -0.347 53.852 54.000 0.332 0.000 1.059 61 D CB 0.412 41.446 40.800 0.391 0.000 1.104 61 D HN 0.517 nan 8.370 nan 0.000 0.566 62 E N -0.278 120.052 120.200 0.216 0.000 2.516 62 E HA -0.159 4.193 4.350 0.002 0.000 0.199 62 E C 0.617 177.326 176.600 0.182 0.000 1.069 62 E CA 0.729 57.231 56.400 0.171 0.000 0.876 62 E CB -0.258 29.520 29.700 0.129 0.000 0.843 62 E HN 0.506 nan 8.360 nan 0.000 0.530 63 K N -0.148 120.396 120.400 0.239 0.000 2.358 63 K HA 0.177 4.498 4.320 0.002 0.000 0.197 63 K C 0.793 177.534 176.600 0.235 0.000 1.025 63 K CA 0.405 56.830 56.287 0.231 0.000 1.104 63 K CB 0.516 33.182 32.500 0.277 0.000 0.855 63 K HN 0.267 nan 8.250 nan 0.000 0.531 64 G N 1.820 110.777 108.800 0.263 0.000 2.143 64 G HA2 -0.231 3.730 3.960 0.002 0.000 0.248 64 G HA3 -0.231 3.730 3.960 0.002 0.000 0.248 64 G C -0.336 174.813 174.900 0.414 0.000 0.991 64 G CA -0.081 45.178 45.100 0.264 0.000 0.689 64 G HN 0.232 nan 8.290 nan 0.000 0.522 65 N N -0.834 118.119 118.700 0.423 0.000 2.495 65 N HA 0.515 5.256 4.740 0.002 0.000 0.280 65 N C -0.388 175.298 175.510 0.293 0.000 1.168 65 N CA -0.519 52.721 53.050 0.317 0.000 0.978 65 N CB 0.829 39.459 38.487 0.237 0.000 1.191 65 N HN 0.349 nan 8.380 nan 0.000 0.497 66 W N 2.036 123.152 121.300 -0.307 0.000 2.390 66 W HA 0.283 4.944 4.660 0.002 0.000 0.312 66 W C -0.486 175.692 176.519 -0.568 0.000 1.123 66 W CA -0.181 56.759 57.345 -0.675 0.000 1.202 66 W CB 0.438 29.364 29.460 -0.891 0.000 1.251 66 W HN 0.369 nan 8.180 nan 0.000 0.511 67 H N 4.080 122.557 119.070 -0.988 0.000 2.589 67 H HA 0.599 5.157 4.556 0.002 0.000 0.351 67 H C -0.138 174.335 175.328 -1.425 0.000 1.074 67 H CA -0.766 54.782 56.048 -0.833 0.000 1.203 67 H CB 1.741 31.398 29.762 -0.176 0.000 1.558 67 H HN 0.643 nan 8.280 nan 0.000 0.522 68 G N 2.110 110.169 108.800 -1.236 0.000 2.620 68 G HA2 0.551 4.512 3.960 0.002 0.000 0.301 68 G HA3 0.551 4.512 3.960 0.002 0.000 0.301 68 G C -1.393 173.430 174.900 -0.129 0.000 1.347 68 G CA -0.658 43.963 45.100 -0.798 0.000 0.971 68 G HN 0.408 nan 8.290 nan 0.000 0.488 69 L N 1.487 122.747 121.223 0.062 0.000 2.356 69 L HA 0.601 4.942 4.340 0.002 0.000 0.277 69 L C -0.877 176.049 176.870 0.092 0.000 0.996 69 L CA -1.073 53.816 54.840 0.081 0.000 0.822 69 L CB 1.852 43.953 42.059 0.070 0.000 1.256 69 L HN 0.759 nan 8.230 nan 0.000 0.413 70 Y N 1.860 122.137 120.300 -0.038 0.000 2.581 70 Y HA 0.928 5.479 4.550 0.002 0.000 0.345 70 Y C -0.881 174.850 175.900 -0.282 0.000 1.036 70 Y CA -1.392 56.595 58.100 -0.189 0.000 1.042 70 Y CB 1.893 40.085 38.460 -0.446 0.000 1.289 70 Y HN 0.487 nan 8.280 nan 0.000 0.471 71 A N 3.820 126.449 122.820 -0.320 0.000 2.381 71 A HA 0.807 5.128 4.320 0.002 0.000 0.299 71 A C -1.236 176.067 177.584 -0.468 0.000 1.049 71 A CA -0.766 51.026 52.037 -0.408 0.000 0.715 71 A CB 0.921 19.609 19.000 -0.520 0.000 1.222 71 A HN 0.834 nan 8.150 nan 0.000 0.428 72 M N 1.278 120.696 119.600 -0.304 0.000 2.644 72 M HA 0.756 5.237 4.480 0.002 0.000 0.304 72 M C -0.227 175.830 176.300 -0.405 0.000 1.215 72 M CA -0.537 54.503 55.300 -0.434 0.000 0.871 72 M CB 2.624 34.901 32.600 -0.538 0.000 1.740 72 M HN 0.853 nan 8.290 nan 0.000 0.464 73 A N 1.508 124.009 122.820 -0.532 0.000 2.356 73 A HA 0.916 5.237 4.320 0.002 0.000 0.310 73 A C -1.636 175.638 177.584 -0.516 0.000 1.075 73 A CA -0.471 51.418 52.037 -0.247 0.000 0.746 73 A CB 0.772 19.908 19.000 0.227 0.000 1.221 73 A HN 0.721 nan 8.150 nan 0.000 0.443 74 F N 0.463 120.563 119.950 0.250 0.000 2.661 74 F HA 0.631 5.159 4.527 0.002 0.000 0.347 74 F C 0.447 176.421 175.800 0.291 0.000 1.086 74 F CA -0.792 57.415 58.000 0.345 0.000 1.016 74 F CB 1.834 40.884 39.000 0.084 0.000 1.368 74 F HN 0.428 nan 8.300 nan 0.000 0.505 75 K N 1.072 121.718 120.400 0.411 0.000 2.323 75 K HA 0.256 4.577 4.320 0.002 0.000 0.259 75 K C -1.259 175.391 176.600 0.084 0.000 0.947 75 K CA -0.782 55.536 56.287 0.052 0.000 0.819 75 K CB 1.128 33.488 32.500 -0.233 0.000 1.109 75 K HN 0.648 nan 8.250 nan 0.000 0.429 76 D N 1.103 121.535 120.400 0.053 0.000 2.440 76 D HA 0.052 4.693 4.640 0.002 0.000 0.269 76 D C 0.559 176.886 176.300 0.045 0.000 1.249 76 D CA -0.330 53.697 54.000 0.046 0.000 1.055 76 D CB 0.388 41.215 40.800 0.046 0.000 1.104 76 D HN 0.257 nan 8.370 nan 0.000 0.561 77 S N -1.547 114.171 115.700 0.030 0.000 2.440 77 S HA -0.112 4.359 4.470 0.002 0.000 0.238 77 S C 0.961 175.451 174.600 -0.184 0.000 1.010 77 S CA 0.547 58.679 58.200 -0.114 0.000 0.972 77 S CB -0.335 62.708 63.200 -0.263 0.000 0.774 77 S HN 0.489 nan 8.310 nan 0.000 0.501 78 W N 1.440 122.699 121.300 -0.067 0.000 3.316 78 W HA 0.257 4.919 4.660 0.004 0.000 0.327 78 W C 0.044 176.530 176.519 -0.054 0.000 1.232 78 W CA -0.445 56.866 57.345 -0.056 0.000 1.805 78 W CB -0.341 29.081 29.460 -0.063 0.000 1.090 78 W HN 0.277 nan 8.180 nan 0.000 0.654 79 N N 1.099 119.855 118.700 0.093 0.000 2.754 79 N HA -0.162 4.579 4.740 0.002 0.000 0.248 79 N C -0.384 175.137 175.510 0.018 0.000 1.093 79 N CA 1.089 54.136 53.050 -0.005 0.000 0.699 79 N CB -1.385 37.080 38.487 -0.036 0.000 1.016 79 N HN 0.077 nan 8.380 nan 0.000 0.552 80 K N -0.300 120.154 120.400 0.090 0.000 2.156 80 K HA 0.244 4.565 4.320 0.002 0.000 0.254 80 K C 0.269 176.979 176.600 0.183 0.000 0.950 80 K CA -0.668 55.702 56.287 0.139 0.000 0.849 80 K CB 1.095 33.678 32.500 0.137 0.000 1.100 80 K HN 0.157 nan 8.250 nan 0.000 0.434 81 W N 3.382 124.728 121.300 0.076 0.000 2.385 81 W HA -0.068 4.593 4.660 0.002 0.000 0.336 81 W C -0.022 176.627 176.519 0.217 0.000 1.351 81 W CA 0.531 57.943 57.345 0.112 0.000 1.295 81 W CB 0.212 29.721 29.460 0.081 0.000 1.239 81 W HN 0.531 nan 8.180 nan 0.000 0.565 82 E N 9.485 129.513 120.200 -0.287 0.000 2.402 82 E HA 0.329 4.680 4.350 0.002 0.000 0.244 82 E C -2.513 173.800 176.600 -0.480 0.000 0.945 82 E CA -2.295 53.894 56.400 -0.352 0.000 0.774 82 E CB 1.330 30.984 29.700 -0.075 0.000 1.296 82 E HN 0.152 nan 8.360 nan 0.000 0.414 83 P HA 0.339 nan 4.420 nan 0.000 0.281 83 P C -0.639 176.537 177.300 -0.206 0.000 1.249 83 P CA -0.517 62.296 63.100 -0.478 0.000 0.810 83 P CB 1.637 32.997 31.700 -0.568 0.000 1.008 84 I N 0.464 120.973 120.570 -0.102 0.000 2.656 84 I HA 0.699 4.870 4.170 0.002 0.000 0.292 84 I C -1.704 174.385 176.117 -0.048 0.000 1.144 84 I CA -0.816 60.467 61.300 -0.028 0.000 1.038 84 I CB 1.951 39.991 38.000 0.067 0.000 1.244 84 I HN 0.478 nan 8.210 nan 0.000 0.420 85 A N 4.554 127.300 122.820 -0.123 0.000 2.475 85 A HA 1.016 5.337 4.320 0.002 0.000 0.301 85 A C -0.618 176.666 177.584 -0.500 0.000 1.059 85 A CA 0.036 51.861 52.037 -0.353 0.000 0.710 85 A CB 1.732 20.604 19.000 -0.214 0.000 1.288 85 A HN 1.163 nan 8.150 nan 0.000 0.408 86 G N -0.918 107.256 108.800 -1.044 0.000 2.427 86 G HA2 0.510 4.471 3.960 0.002 0.000 0.306 86 G HA3 0.510 4.471 3.960 0.002 0.000 0.306 86 G C -2.100 172.523 174.900 -0.462 0.000 1.280 86 G CA -0.278 44.449 45.100 -0.621 0.000 0.837 86 G HN 1.646 nan 8.290 nan 0.000 0.482 87 Y N 0.420 120.674 120.300 -0.076 0.000 2.393 87 Y HA 0.708 5.259 4.550 0.002 0.000 0.341 87 Y C 0.168 176.224 175.900 0.259 0.000 0.988 87 Y CA -0.291 57.854 58.100 0.075 0.000 1.078 87 Y CB 2.009 40.500 38.460 0.052 0.000 1.203 87 Y HN 0.868 nan 8.280 nan 0.000 0.453 88 G N 3.707 112.265 108.800 -0.404 0.000 2.482 88 G HA2 0.470 4.432 3.960 0.002 0.000 0.317 88 G HA3 0.470 4.432 3.960 0.002 0.000 0.317 88 G C -2.615 171.856 174.900 -0.716 0.000 1.241 88 G CA -0.784 44.146 45.100 -0.283 0.000 0.967 88 G HN 0.790 nan 8.290 nan 0.000 0.482 89 W N 1.027 121.949 121.300 -0.630 0.000 3.129 89 W HA 0.648 5.309 4.660 0.002 0.000 0.333 89 W C -1.073 175.362 176.519 -0.142 0.000 1.141 89 W CA -0.722 56.315 57.345 -0.514 0.000 1.224 89 W CB 1.744 30.858 29.460 -0.577 0.000 1.393 89 W HN 0.476 nan 8.180 nan 0.000 0.499 90 E N 3.685 123.346 120.200 -0.898 0.000 2.241 90 E HA 0.219 4.570 4.350 0.002 0.000 0.263 90 E C -0.989 174.841 176.600 -1.283 0.000 0.882 90 E CA -0.933 54.936 56.400 -0.885 0.000 0.769 90 E CB 2.204 31.731 29.700 -0.288 0.000 1.185 90 E HN 0.237 nan 8.360 nan 0.000 0.415 91 S N 2.275 117.120 115.700 -1.426 0.000 2.515 91 S HA 0.096 4.567 4.470 0.002 0.000 0.285 91 S C -0.312 174.181 174.600 -0.178 0.000 1.265 91 S CA 0.246 58.099 58.200 -0.579 0.000 1.079 91 S CB 0.122 63.203 63.200 -0.198 0.000 0.877 91 S HN 0.407 nan 8.310 nan 0.000 0.493 92 T N 6.012 120.574 114.554 0.013 0.000 2.841 92 T HA 0.458 4.809 4.350 0.002 0.000 0.283 92 T C -1.317 173.540 174.700 0.262 0.000 1.000 92 T CA -0.416 61.779 62.100 0.159 0.000 0.977 92 T CB 0.749 69.770 68.868 0.255 0.000 0.979 92 T HN 0.724 nan 8.240 nan 0.000 0.446 93 W N 3.075 124.406 121.300 0.052 0.000 2.702 93 W HA 0.578 5.239 4.660 0.002 0.000 0.331 93 W C -0.828 175.719 176.519 0.047 0.000 1.049 93 W CA -1.631 55.740 57.345 0.043 0.000 1.230 93 W CB 1.077 30.558 29.460 0.034 0.000 1.408 93 W HN 0.511 nan 8.180 nan 0.000 0.492 94 R N 6.322 126.775 120.500 -0.079 0.000 2.494 94 R HA 0.213 4.554 4.340 0.002 0.000 0.284 94 R C -1.751 174.285 176.300 -0.441 0.000 1.525 94 R CA -1.215 54.752 56.100 -0.221 0.000 1.460 94 R CB 1.307 31.546 30.300 -0.102 0.000 1.134 94 R HN 0.250 nan 8.270 nan 0.000 0.592 95 P HA 0.017 nan 4.420 nan 0.000 0.245 95 P C -0.056 176.980 177.300 -0.440 0.000 1.206 95 P CA 0.469 63.032 63.100 -0.894 0.000 0.781 95 P CB 0.642 31.320 31.700 -1.704 0.000 0.994 96 L N -1.183 119.849 121.223 -0.318 0.000 2.358 96 L HA 0.572 4.913 4.340 0.002 0.000 0.268 96 L C 1.851 178.665 176.870 -0.093 0.000 1.032 96 L CA -0.878 53.839 54.840 -0.206 0.000 0.805 96 L CB 0.682 42.588 42.059 -0.255 0.000 1.253 96 L HN -0.289 nan 8.230 nan 0.000 0.452 97 A N -0.137 122.645 122.820 -0.063 0.000 1.940 97 A HA -0.161 4.160 4.320 0.002 0.000 0.219 97 A C 0.899 178.493 177.584 0.017 0.000 1.176 97 A CA 1.267 53.290 52.037 -0.023 0.000 0.631 97 A CB -0.390 18.600 19.000 -0.017 0.000 0.814 97 A HN 0.798 nan 8.150 nan 0.000 0.446 98 D N 0.384 120.838 120.400 0.090 0.000 2.352 98 D HA 0.075 4.716 4.640 0.002 0.000 0.245 98 D C 1.260 177.609 176.300 0.082 0.000 1.224 98 D CA -0.067 54.017 54.000 0.140 0.000 0.879 98 D CB 0.567 41.577 40.800 0.350 0.000 1.057 98 D HN 0.519 nan 8.370 nan 0.000 0.491 99 E N 3.652 123.829 120.200 -0.037 0.000 2.401 99 E HA -0.206 4.145 4.350 0.002 0.000 0.199 99 E C 0.392 176.874 176.600 -0.196 0.000 1.023 99 E CA 0.528 56.869 56.400 -0.098 0.000 0.859 99 E CB -0.078 29.558 29.700 -0.106 0.000 0.780 99 E HN 0.426 nan 8.360 nan 0.000 0.523 100 N N 0.457 118.948 118.700 -0.349 0.000 2.289 100 N HA -0.073 4.668 4.740 0.002 0.000 0.184 100 N C -0.067 175.005 175.510 -0.730 0.000 1.016 100 N CA 0.499 53.115 53.050 -0.723 0.000 0.872 100 N CB -0.236 37.395 38.487 -1.427 0.000 0.973 100 N HN 0.153 nan 8.380 nan 0.000 0.433 101 F N 2.045 121.780 119.950 -0.359 0.000 2.504 101 F HA 0.056 4.583 4.527 0.002 0.000 0.369 101 F C 1.203 176.871 175.800 -0.221 0.000 1.082 101 F CA -0.076 57.773 58.000 -0.253 0.000 1.216 101 F CB 0.371 39.286 39.000 -0.141 0.000 1.108 101 F HN 0.083 nan 8.300 nan 0.000 0.554 102 H N 2.842 121.904 119.070 -0.014 0.000 2.771 102 H HA 0.720 5.277 4.556 0.002 0.000 0.361 102 H C -1.816 173.529 175.328 0.028 0.000 1.108 102 H CA -1.304 54.719 56.048 -0.041 0.000 1.201 102 H CB 1.409 31.095 29.762 -0.126 0.000 1.681 102 H HN 0.481 nan 8.280 nan 0.000 0.534 103 L N 1.877 123.210 121.223 0.184 0.000 2.354 103 L HA 0.747 5.088 4.340 0.002 0.000 0.269 103 L C 0.467 177.459 176.870 0.203 0.000 1.005 103 L CA -0.345 54.600 54.840 0.174 0.000 0.819 103 L CB 2.416 44.606 42.059 0.217 0.000 1.311 103 L HN 1.025 nan 8.230 nan 0.000 0.423 104 G N 1.318 110.189 108.800 0.119 0.000 2.690 104 G HA2 0.735 4.696 3.960 0.002 0.000 0.293 104 G HA3 0.735 4.696 3.960 0.002 0.000 0.293 104 G C -2.280 172.621 174.900 0.003 0.000 1.399 104 G CA -0.497 44.632 45.100 0.048 0.000 0.890 104 G HN 0.556 nan 8.290 nan 0.000 0.485 105 L N 0.930 122.127 121.223 -0.043 0.000 2.505 105 L HA 0.771 5.112 4.340 0.002 0.000 0.266 105 L C 0.275 177.128 176.870 -0.028 0.000 0.954 105 L CA -0.119 54.721 54.840 0.000 0.000 0.852 105 L CB 1.813 43.897 42.059 0.041 0.000 1.282 105 L HN 1.059 nan 8.230 nan 0.000 0.403 106 G N 2.784 111.641 108.800 0.096 0.000 2.795 106 G HA2 0.521 4.482 3.960 0.002 0.000 0.127 106 G HA3 0.521 4.482 3.960 0.002 0.000 0.127 106 G C -1.609 173.580 174.900 0.482 0.000 1.203 106 G CA 0.116 45.399 45.100 0.305 0.000 1.145 106 G HN 0.708 nan 8.290 nan 0.000 0.580 107 F N -1.667 118.496 119.950 0.356 0.000 2.773 107 F HA 0.805 5.333 4.527 0.002 0.000 0.314 107 F C -0.980 175.011 175.800 0.319 0.000 1.160 107 F CA -0.650 57.531 58.000 0.300 0.000 0.920 107 F CB 1.767 40.934 39.000 0.279 0.000 1.323 107 F HN 0.644 nan 8.300 nan 0.000 0.457 108 T N 1.062 115.859 114.554 0.405 0.000 2.861 108 T HA 0.802 5.153 4.350 0.002 0.000 0.287 108 T C -1.289 173.734 174.700 0.538 0.000 1.003 108 T CA -0.205 62.106 62.100 0.352 0.000 0.977 108 T CB 1.131 70.198 68.868 0.333 0.000 0.996 108 T HN 1.299 nan 8.240 nan 0.000 0.448 109 A N 3.172 126.338 122.820 0.577 0.000 2.273 109 A HA 0.868 5.189 4.320 0.002 0.000 0.315 109 A C 0.419 178.215 177.584 0.354 0.000 1.256 109 A CA -0.242 52.101 52.037 0.510 0.000 0.851 109 A CB 0.700 20.107 19.000 0.678 0.000 1.172 109 A HN 1.185 nan 8.150 nan 0.000 0.508 110 G N -0.108 108.837 108.800 0.243 0.000 2.866 110 G HA2 0.628 4.589 3.960 0.002 0.000 0.289 110 G HA3 0.628 4.589 3.960 0.002 0.000 0.289 110 G C -1.584 173.369 174.900 0.088 0.000 1.396 110 G CA -0.557 44.623 45.100 0.133 0.000 0.848 110 G HN 0.997 nan 8.290 nan 0.000 0.515 111 V N -0.396 119.538 119.914 0.033 0.000 2.709 111 V HA 0.764 4.885 4.120 0.002 0.000 0.308 111 V C -0.039 176.055 176.094 -0.000 0.000 1.062 111 V CA -0.500 61.817 62.300 0.029 0.000 0.901 111 V CB 1.652 33.491 31.823 0.027 0.000 1.003 111 V HN 0.980 nan 8.190 nan 0.000 0.425 112 T N 2.219 116.774 114.554 0.002 0.000 2.831 112 T HA 0.941 5.292 4.350 0.002 0.000 0.287 112 T C -1.142 173.555 174.700 -0.006 0.000 1.070 112 T CA 0.127 62.205 62.100 -0.037 0.000 1.010 112 T CB 1.965 70.786 68.868 -0.078 0.000 1.264 112 T HN 1.403 nan 8.240 nan 0.000 0.532 113 A N 1.642 124.439 122.820 -0.039 0.000 2.594 113 A HA 0.778 5.100 4.320 0.002 0.000 0.296 113 A C -1.435 176.102 177.584 -0.078 0.000 1.061 113 A CA -0.791 51.266 52.037 0.033 0.000 0.689 113 A CB 1.371 20.469 19.000 0.163 0.000 1.280 113 A HN 0.788 nan 8.150 nan 0.000 0.406 114 R N 0.807 121.147 120.500 -0.267 0.000 2.621 114 R HA 0.417 4.758 4.340 0.002 0.000 0.292 114 R C 0.059 175.759 176.300 -1.000 0.000 0.969 114 R CA -0.605 55.149 56.100 -0.576 0.000 0.887 114 R CB 1.888 31.822 30.300 -0.610 0.000 1.180 114 R HN 0.869 nan 8.270 nan 0.000 0.450 115 D N 1.367 121.067 120.400 -1.167 0.000 2.158 115 D HA -0.196 4.445 4.640 0.002 0.000 0.197 115 D C 0.899 176.850 176.300 -0.582 0.000 0.995 115 D CA 1.598 54.982 54.000 -1.026 0.000 0.846 115 D CB 0.282 40.819 40.800 -0.437 0.000 0.941 115 D HN 0.444 nan 8.370 nan 0.000 0.456 116 N N -0.445 117.903 118.700 -0.586 0.000 2.289 116 N HA -0.140 4.601 4.740 0.002 0.000 0.184 116 N C 0.317 175.742 175.510 -0.142 0.000 1.016 116 N CA 0.738 53.499 53.050 -0.483 0.000 0.872 116 N CB -0.155 37.911 38.487 -0.701 0.000 0.973 116 N HN 0.447 nan 8.380 nan 0.000 0.433 117 W N 1.440 122.576 121.300 -0.273 0.000 2.764 117 W HA 0.331 4.992 4.660 0.002 0.000 0.427 117 W C 0.068 176.491 176.519 -0.159 0.000 0.896 117 W CA -1.078 56.160 57.345 -0.177 0.000 2.307 117 W CB -1.266 28.114 29.460 -0.132 0.000 1.192 117 W HN -0.007 nan 8.180 nan 0.000 0.731 118 N N 0.002 118.692 118.700 -0.016 0.000 2.708 118 N HA -0.300 4.441 4.740 0.002 0.000 0.249 118 N C -0.218 175.366 175.510 0.124 0.000 1.097 118 N CA 1.567 54.632 53.050 0.025 0.000 0.710 118 N CB -2.316 36.214 38.487 0.071 0.000 1.032 118 N HN 0.360 nan 8.380 nan 0.000 0.551 119 Y N -3.592 116.751 120.300 0.071 0.000 4.324 119 Y HA -0.279 4.273 4.550 0.002 0.000 0.224 119 Y C 0.993 176.930 175.900 0.061 0.000 1.113 119 Y CA 0.714 58.838 58.100 0.040 0.000 1.887 119 Y CB -1.983 36.518 38.460 0.068 0.000 1.602 119 Y HN 0.502 nan 8.280 nan 0.000 0.654 120 I N 2.912 123.589 120.570 0.177 0.000 2.775 120 I HA 0.110 4.281 4.170 0.002 0.000 0.290 120 I C -1.831 174.365 176.117 0.132 0.000 1.203 120 I CA -1.398 59.984 61.300 0.137 0.000 1.433 120 I CB 0.538 38.597 38.000 0.098 0.000 1.354 120 I HN -0.167 nan 8.210 nan 0.000 0.579 121 P HA 0.195 nan 4.420 nan 0.000 0.267 121 P C -1.424 175.927 177.300 0.085 0.000 1.209 121 P CA 0.241 63.391 63.100 0.084 0.000 0.763 121 P CB 0.302 32.041 31.700 0.065 0.000 0.816 122 L N 5.667 126.947 121.223 0.095 0.000 2.365 122 L HA 0.577 4.918 4.340 0.002 0.000 0.273 122 L C -2.281 174.647 176.870 0.097 0.000 1.000 122 L CA -2.617 52.289 54.840 0.110 0.000 0.819 122 L CB 2.023 44.188 42.059 0.176 0.000 1.284 122 L HN 0.187 nan 8.230 nan 0.000 0.418 123 P HA 0.227 nan 4.420 nan 0.000 0.275 123 P C -0.996 176.385 177.300 0.136 0.000 1.227 123 P CA -0.226 62.938 63.100 0.107 0.000 0.781 123 P CB 1.657 33.416 31.700 0.098 0.000 0.906 124 V N 3.856 123.848 119.914 0.131 0.000 2.760 124 V HA 0.401 4.522 4.120 0.002 0.000 0.309 124 V C -0.423 175.777 176.094 0.177 0.000 1.077 124 V CA -0.693 61.688 62.300 0.136 0.000 0.910 124 V CB 2.525 34.349 31.823 0.001 0.000 1.008 124 V HN 0.467 nan 8.190 nan 0.000 0.424 125 L N 6.142 127.488 121.223 0.205 0.000 2.406 125 L HA 0.730 5.071 4.340 0.002 0.000 0.272 125 L C -1.557 175.446 176.870 0.221 0.000 0.980 125 L CA -0.168 54.805 54.840 0.223 0.000 0.831 125 L CB 1.470 43.624 42.059 0.159 0.000 1.253 125 L HN 0.655 nan 8.230 nan 0.000 0.406 126 L N 6.205 127.581 121.223 0.255 0.000 2.393 126 L HA 0.657 4.998 4.340 0.002 0.000 0.260 126 L C -2.387 174.660 176.870 0.294 0.000 1.002 126 L CA -1.686 53.289 54.840 0.225 0.000 0.818 126 L CB 2.806 44.955 42.059 0.151 0.000 1.369 126 L HN 0.440 nan 8.230 nan 0.000 0.412 127 P HA 0.347 nan 4.420 nan 0.000 0.276 127 P C -1.336 176.115 177.300 0.252 0.000 1.244 127 P CA -0.247 63.023 63.100 0.284 0.000 0.801 127 P CB 1.279 33.130 31.700 0.251 0.000 1.006 128 L N 0.813 122.171 121.223 0.224 0.000 2.401 128 L HA 0.799 5.140 4.340 0.002 0.000 0.266 128 L C -0.260 176.650 176.870 0.068 0.000 0.991 128 L CA -0.851 54.073 54.840 0.140 0.000 0.818 128 L CB 2.250 44.394 42.059 0.141 0.000 1.321 128 L HN 0.443 nan 8.230 nan 0.000 0.413 129 A N 1.636 124.447 122.820 -0.016 0.000 2.539 129 A HA 0.923 5.244 4.320 0.002 0.000 0.296 129 A C -0.918 176.600 177.584 -0.110 0.000 1.073 129 A CA -0.383 51.635 52.037 -0.031 0.000 0.700 129 A CB 2.166 21.169 19.000 0.005 0.000 1.296 129 A HN 0.672 nan 8.150 nan 0.000 0.405 130 S N -0.345 115.313 115.700 -0.069 0.000 2.565 130 S HA 0.779 5.250 4.470 0.002 0.000 0.269 130 S C -1.459 173.143 174.600 0.003 0.000 1.153 130 S CA -0.605 57.544 58.200 -0.085 0.000 0.835 130 S CB 1.387 64.476 63.200 -0.184 0.000 1.122 130 S HN 1.491 nan 8.310 nan 0.000 0.462 131 V N 0.977 120.897 119.914 0.010 0.000 2.686 131 V HA 0.925 5.046 4.120 0.002 0.000 0.306 131 V C 0.514 176.538 176.094 -0.116 0.000 1.065 131 V CA 0.267 62.550 62.300 -0.027 0.000 0.894 131 V CB 1.510 33.331 31.823 -0.004 0.000 1.004 131 V HN 1.455 nan 8.190 nan 0.000 0.424 132 G N 2.152 110.729 108.800 -0.371 0.000 2.682 132 G HA2 0.601 4.562 3.960 0.002 0.000 0.290 132 G HA3 0.601 4.562 3.960 0.002 0.000 0.290 132 G C -2.469 172.036 174.900 -0.658 0.000 1.425 132 G CA -0.603 44.207 45.100 -0.482 0.000 0.807 132 G HN 0.567 nan 8.290 nan 0.000 0.482 133 Y N 0.887 120.876 120.300 -0.518 0.000 2.332 133 Y HA 0.489 5.040 4.550 0.002 0.000 0.326 133 Y C 0.898 176.631 175.900 -0.278 0.000 0.978 133 Y CA 0.799 58.573 58.100 -0.543 0.000 1.205 133 Y CB 1.112 39.208 38.460 -0.606 0.000 1.131 133 Y HN 1.597 nan 8.280 nan 0.000 0.462 134 G N 6.507 115.005 108.800 -0.503 0.000 2.622 134 G HA2 -0.334 3.627 3.960 0.002 0.000 0.307 134 G HA3 -0.334 3.627 3.960 0.002 0.000 0.307 134 G C -1.654 173.230 174.900 -0.026 0.000 1.226 134 G CA 0.204 45.143 45.100 -0.268 0.000 0.997 134 G HN 0.599 nan 8.290 nan 0.000 0.551 135 P HA 0.326 nan 4.420 nan 0.000 0.253 135 P C -0.024 177.225 177.300 -0.086 0.000 1.260 135 P CA 0.515 63.558 63.100 -0.094 0.000 0.800 135 P CB 0.234 31.831 31.700 -0.170 0.000 1.162 136 V N 0.200 120.088 119.914 -0.044 0.000 2.378 136 V HA 0.375 4.497 4.120 0.002 0.000 0.288 136 V C -0.022 175.988 176.094 -0.141 0.000 1.016 136 V CA -0.025 62.212 62.300 -0.104 0.000 0.840 136 V CB 1.779 33.608 31.823 0.010 0.000 0.994 136 V HN -0.070 nan 8.190 nan 0.000 0.431 137 T N 5.158 119.565 114.554 -0.246 0.000 2.886 137 T HA 0.480 4.831 4.350 0.002 0.000 0.292 137 T C -0.946 173.628 174.700 -0.209 0.000 1.012 137 T CA -0.317 61.677 62.100 -0.177 0.000 0.982 137 T CB 1.501 70.280 68.868 -0.148 0.000 1.018 137 T HN 0.422 nan 8.240 nan 0.000 0.451 138 F N 3.695 123.473 119.950 -0.288 0.000 2.391 138 F HA 0.558 5.086 4.527 0.001 0.000 0.359 138 F C 0.177 175.740 175.800 -0.395 0.000 1.122 138 F CA -0.339 57.472 58.000 -0.316 0.000 1.120 138 F CB 0.644 39.511 39.000 -0.222 0.000 1.142 138 F HN 0.451 nan 8.300 nan 0.000 0.483 139 Q N 7.982 127.198 119.800 -0.972 0.000 2.394 139 Q HA 0.698 5.039 4.340 0.002 0.000 0.273 139 Q C -1.259 173.704 176.000 -1.728 0.000 1.089 139 Q CA -0.989 54.192 55.803 -1.036 0.000 0.812 139 Q CB 2.252 30.507 28.738 -0.804 0.000 1.353 139 Q HN 0.890 nan 8.270 nan 0.000 0.438 140 M N -0.193 118.723 119.600 -1.140 0.000 2.721 140 M HA 0.712 5.193 4.480 0.002 0.000 0.271 140 M C -1.373 174.737 176.300 -0.316 0.000 1.259 140 M CA -0.773 53.968 55.300 -0.932 0.000 0.835 140 M CB 2.283 34.589 32.600 -0.490 0.000 1.689 140 M HN 0.518 nan 8.290 nan 0.000 0.470 141 T N -0.436 114.118 114.554 -0.001 0.000 2.841 141 T HA 0.614 4.965 4.350 0.002 0.000 0.296 141 T C -2.369 172.476 174.700 0.241 0.000 1.166 141 T CA -0.364 61.850 62.100 0.189 0.000 1.007 141 T CB 1.810 70.848 68.868 0.283 0.000 1.253 141 T HN 0.687 nan 8.240 nan 0.000 0.511 142 Y N 3.471 123.830 120.300 0.099 0.000 2.334 142 Y HA 0.626 5.177 4.550 0.001 0.000 0.336 142 Y C -0.896 174.965 175.900 -0.066 0.000 0.960 142 Y CA -1.559 56.506 58.100 -0.058 0.000 1.164 142 Y CB 0.573 38.991 38.460 -0.070 0.000 1.155 142 Y HN 0.425 nan 8.280 nan 0.000 0.478 143 I N 9.631 129.767 120.570 -0.723 0.000 2.301 143 I HA 0.241 4.412 4.170 0.002 0.000 0.292 143 I C -2.228 173.310 176.117 -0.965 0.000 1.046 143 I CA -2.815 58.123 61.300 -0.602 0.000 1.282 143 I CB 0.509 38.265 38.000 -0.407 0.000 1.409 143 I HN 0.499 nan 8.210 nan 0.000 0.484 144 P HA 0.075 nan 4.420 nan 0.000 0.272 144 P C 1.033 178.207 177.300 -0.210 0.000 1.230 144 P CA -0.170 62.646 63.100 -0.473 0.000 0.788 144 P CB 0.784 32.421 31.700 -0.105 0.000 0.949 145 G N 0.706 109.443 108.800 -0.106 0.000 2.653 145 G HA2 -0.190 3.771 3.960 0.002 0.000 0.212 145 G HA3 -0.190 3.771 3.960 0.002 0.000 0.212 145 G C 1.190 176.041 174.900 -0.081 0.000 1.138 145 G CA 0.949 46.014 45.100 -0.058 0.000 0.782 145 G HN 0.622 nan 8.290 nan 0.000 0.535 146 T N -2.414 112.037 114.554 -0.172 0.000 2.962 146 T HA 0.031 4.382 4.350 0.002 0.000 0.270 146 T C 0.790 175.289 174.700 -0.336 0.000 1.088 146 T CA 0.350 62.281 62.100 -0.282 0.000 1.127 146 T CB -0.259 68.349 68.868 -0.432 0.000 0.883 146 T HN 0.288 nan 8.240 nan 0.000 0.493 147 Y N 1.754 122.017 120.300 -0.061 0.000 2.352 147 Y HA 0.448 4.999 4.550 0.001 0.000 0.326 147 Y C 0.731 176.594 175.900 -0.062 0.000 1.166 147 Y CA -1.572 56.493 58.100 -0.060 0.000 1.182 147 Y CB 0.630 39.024 38.460 -0.111 0.000 1.216 147 Y HN -0.008 nan 8.280 nan 0.000 0.474 148 N N 2.749 121.524 118.700 0.126 0.000 2.412 148 N HA -0.072 4.669 4.740 0.002 0.000 0.254 148 N C -0.254 175.260 175.510 0.006 0.000 1.232 148 N CA 0.468 53.547 53.050 0.049 0.000 0.880 148 N CB 0.122 38.627 38.487 0.030 0.000 1.076 148 N HN 0.629 nan 8.380 nan 0.000 0.458 149 N N 0.285 118.983 118.700 -0.004 0.000 2.721 149 N HA -0.160 4.581 4.740 0.002 0.000 0.249 149 N C 0.040 175.505 175.510 -0.075 0.000 1.072 149 N CA 1.159 54.195 53.050 -0.025 0.000 0.710 149 N CB -1.531 36.931 38.487 -0.041 0.000 0.993 149 N HN 0.665 nan 8.380 nan 0.000 0.547 150 G N -0.221 108.540 108.800 -0.065 0.000 2.782 150 G HA2 0.404 4.365 3.960 0.002 0.000 0.201 150 G HA3 0.404 4.365 3.960 0.002 0.000 0.201 150 G C 0.518 175.299 174.900 -0.197 0.000 1.374 150 G CA 0.415 45.430 45.100 -0.142 0.000 1.039 150 G HN 0.314 nan 8.290 nan 0.000 0.576 151 N N -1.627 116.913 118.700 -0.266 0.000 2.740 151 N HA -0.181 4.560 4.740 0.002 0.000 0.248 151 N C -0.323 174.995 175.510 -0.320 0.000 1.062 151 N CA 0.936 53.872 53.050 -0.190 0.000 0.704 151 N CB -1.408 37.077 38.487 -0.003 0.000 0.968 151 N HN 1.169 nan 8.380 nan 0.000 0.547 152 V N -2.862 116.759 119.914 -0.488 0.000 2.962 152 V HA 0.698 4.819 4.120 0.002 0.000 0.313 152 V C -0.021 175.760 176.094 -0.521 0.000 1.099 152 V CA -1.200 60.781 62.300 -0.531 0.000 0.971 152 V CB 1.536 33.090 31.823 -0.449 0.000 1.028 152 V HN 0.074 nan 8.190 nan 0.000 0.430 153 Y N 2.403 122.411 120.300 -0.488 0.000 2.310 153 Y HA 0.678 5.229 4.550 0.002 0.000 0.326 153 Y C -0.406 175.266 175.900 -0.380 0.000 1.151 153 Y CA -0.228 57.495 58.100 -0.628 0.000 1.195 153 Y CB 1.750 39.250 38.460 -1.600 0.000 1.210 153 Y HN 0.753 nan 8.280 nan 0.000 0.483 154 F N 2.290 122.151 119.950 -0.148 0.000 2.557 154 F HA 0.778 5.306 4.527 0.001 0.000 0.316 154 F C -0.971 174.839 175.800 0.018 0.000 1.141 154 F CA -0.694 57.302 58.000 -0.006 0.000 0.922 154 F CB 1.024 40.016 39.000 -0.013 0.000 1.194 154 F HN 0.513 nan 8.300 nan 0.000 0.443 155 A N 4.832 127.482 122.820 -0.283 0.000 2.454 155 A HA 0.857 5.178 4.320 0.002 0.000 0.302 155 A C -2.079 175.287 177.584 -0.364 0.000 1.079 155 A CA -0.629 51.089 52.037 -0.532 0.000 0.731 155 A CB 0.948 19.572 19.000 -0.626 0.000 1.299 155 A HN 0.946 nan 8.150 nan 0.000 0.413 156 W N 0.240 121.296 121.300 -0.407 0.000 3.083 156 W HA 0.774 5.435 4.660 0.001 0.000 0.333 156 W C -1.091 175.262 176.519 -0.277 0.000 1.217 156 W CA -1.113 56.113 57.345 -0.198 0.000 1.170 156 W CB 0.965 30.455 29.460 0.051 0.000 1.437 156 W HN 0.384 nan 8.180 nan 0.000 0.557 157 M N 2.982 122.598 119.600 0.026 0.000 2.277 157 M HA 0.398 4.879 4.480 0.002 0.000 0.350 157 M C -0.268 175.878 176.300 -0.257 0.000 1.180 157 M CA -0.729 54.415 55.300 -0.259 0.000 1.103 157 M CB 1.296 33.667 32.600 -0.382 0.000 1.577 157 M HN 0.740 nan 8.290 nan 0.000 0.459 158 R N 2.356 122.576 120.500 -0.466 0.000 2.393 158 R HA 0.580 4.921 4.340 0.002 0.000 0.315 158 R C -1.811 174.101 176.300 -0.648 0.000 0.952 158 R CA -0.298 55.520 56.100 -0.470 0.000 0.842 158 R CB 0.951 31.008 30.300 -0.404 0.000 1.163 158 R HN 0.488 nan 8.270 nan 0.000 0.450 159 F N 2.869 122.733 119.950 -0.144 0.000 2.411 159 F HA 0.284 4.812 4.527 0.002 0.000 0.352 159 F C 0.481 176.033 175.800 -0.413 0.000 1.123 159 F CA -0.572 57.278 58.000 -0.251 0.000 1.044 159 F CB 1.769 40.673 39.000 -0.159 0.000 1.135 159 F HN 0.335 nan 8.300 nan 0.000 0.461 160 Q N 3.839 123.421 119.800 -0.364 0.000 2.241 160 Q HA 0.518 4.859 4.340 0.002 0.000 0.254 160 Q C -1.663 173.952 176.000 -0.642 0.000 0.917 160 Q CA -0.373 55.227 55.803 -0.340 0.000 0.919 160 Q CB 1.073 29.671 28.738 -0.233 0.000 1.237 160 Q HN 0.611 nan 8.270 nan 0.000 0.434 161 F N 2.815 122.621 119.950 -0.240 0.000 2.575 161 F HA 0.593 5.121 4.527 0.002 0.000 0.330 161 F C -0.421 175.312 175.800 -0.111 0.000 1.056 161 F CA -0.807 56.988 58.000 -0.341 0.000 0.964 161 F CB 1.345 39.805 39.000 -0.901 0.000 1.258 161 F HN 0.528 nan 8.300 nan 0.000 0.484 162 L N 0.609 121.940 121.223 0.180 0.000 0.610 162 L HA -0.171 4.170 4.340 0.002 0.000 0.357 162 L C -0.870 176.154 176.870 0.257 0.000 1.004 162 L CA -0.111 54.853 54.840 0.206 0.000 1.222 162 L CB -0.627 41.543 42.059 0.184 0.000 0.146 162 L HN 0.629 nan 8.230 nan 0.000 0.122 163 E N 0.000 120.299 120.200 0.166 0.000 2.725 163 E HA 0.000 4.351 4.350 0.002 0.000 0.291 163 E CA 0.000 56.491 56.400 0.151 0.000 0.976 163 E CB 0.000 29.756 29.700 0.093 0.000 0.812 163 E HN 0.000 nan 8.360 nan 0.000 0.440