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 2eke_1_A DATA FIRST_RESID 3 DATA SEQUENCE SLCLQRLQEE RKKWRKDHPF GFYAKPVKKA DGSMDLQKWE AGIPGKEGTN DATA SEQUENCE WAGGVYPITV EYPNEYPSKP PKVKFPAGFY HPNVYPSGTI CLSILNEDQD DATA SEQUENCE WRPAITLKQI VLGVQDLLDS PNPNSPAQEP AWRSFSRNKA EYDKKVLLQA DATA SEQUENCE KQYS 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 3 S HA 0.000 nan 4.470 nan 0.000 0.327 3 S C 0.000 174.616 174.600 0.026 0.000 1.055 3 S CA 0.000 58.215 58.200 0.024 0.000 1.107 3 S CB 0.000 63.219 63.200 0.033 0.000 0.593 4 L N 0.860 122.096 121.223 0.020 0.000 2.201 4 L HA -0.002 4.338 4.340 -0.000 0.000 0.212 4 L C 2.862 179.750 176.870 0.029 0.000 1.105 4 L CA 1.379 56.226 54.840 0.012 0.000 0.775 4 L CB -0.738 41.316 42.059 -0.007 0.000 0.913 4 L HN 0.944 nan 8.230 nan 0.000 0.440 5 C N 0.887 120.222 119.300 0.059 0.000 2.413 5 C HA -0.188 4.272 4.460 -0.000 0.000 0.278 5 C C 2.743 177.807 174.990 0.124 0.000 1.224 5 C CA 0.919 60.019 59.018 0.136 0.000 1.732 5 C CB -0.776 27.055 27.740 0.152 0.000 2.050 5 C HN 0.449 nan 8.230 nan 0.000 0.463 6 L N 0.508 121.777 121.223 0.077 0.000 2.131 6 L HA -0.165 4.175 4.340 -0.000 0.000 0.210 6 L C 2.800 179.702 176.870 0.053 0.000 1.092 6 L CA 1.915 56.790 54.840 0.057 0.000 0.759 6 L CB -1.015 41.069 42.059 0.043 0.000 0.903 6 L HN 0.593 nan 8.230 nan 0.000 0.435 7 Q N 0.537 120.366 119.800 0.048 0.000 2.046 7 Q HA -0.259 4.081 4.340 -0.000 0.000 0.200 7 Q C 2.342 178.372 176.000 0.050 0.000 0.975 7 Q CA 1.563 57.390 55.803 0.041 0.000 0.836 7 Q CB 0.063 28.818 28.738 0.027 0.000 0.896 7 Q HN 0.196 nan 8.270 nan 0.000 0.428 8 R N 0.484 121.018 120.500 0.057 0.000 2.092 8 R HA -0.060 4.280 4.340 -0.000 0.000 0.231 8 R C 2.056 178.417 176.300 0.101 0.000 1.119 8 R CA 1.418 57.560 56.100 0.069 0.000 0.970 8 R CB -0.633 29.693 30.300 0.043 0.000 0.864 8 R HN 0.384 nan 8.270 nan 0.000 0.440 9 L N 0.123 121.398 121.223 0.088 0.000 2.141 9 L HA -0.122 4.218 4.340 -0.000 0.000 0.209 9 L C 2.488 179.434 176.870 0.128 0.000 1.094 9 L CA 1.412 56.263 54.840 0.018 0.000 0.763 9 L CB -0.385 41.630 42.059 -0.074 0.000 0.908 9 L HN 0.323 nan 8.230 nan 0.000 0.437 10 Q N -0.185 119.675 119.800 0.100 0.000 2.119 10 Q HA -0.203 4.137 4.340 -0.000 0.000 0.201 10 Q C 2.033 178.101 176.000 0.114 0.000 0.972 10 Q CA 1.375 57.237 55.803 0.099 0.000 0.847 10 Q CB 0.027 28.802 28.738 0.063 0.000 0.903 10 Q HN 0.565 nan 8.270 nan 0.000 0.433 11 E N 0.436 120.695 120.200 0.100 0.000 2.072 11 E HA -0.153 4.197 4.350 -0.000 0.000 0.190 11 E C 1.927 178.609 176.600 0.136 0.000 0.982 11 E CA 0.599 57.057 56.400 0.098 0.000 0.803 11 E CB 0.083 29.825 29.700 0.070 0.000 0.755 11 E HN 0.255 nan 8.360 nan 0.000 0.453 12 E N 0.872 121.157 120.200 0.142 0.000 2.118 12 E HA -0.203 4.147 4.350 -0.000 0.000 0.195 12 E C 2.066 178.854 176.600 0.313 0.000 0.992 12 E CA 0.816 57.312 56.400 0.161 0.000 0.804 12 E CB -0.140 29.570 29.700 0.018 0.000 0.741 12 E HN 0.175 nan 8.360 nan 0.000 0.458 13 R N 1.182 121.918 120.500 0.393 0.000 2.075 13 R HA -0.097 4.243 4.340 -0.000 0.000 0.232 13 R C 2.386 178.878 176.300 0.320 0.000 1.126 13 R CA 1.472 57.850 56.100 0.463 0.000 0.963 13 R CB -0.050 30.416 30.300 0.276 0.000 0.858 13 R HN -0.034 nan 8.270 nan 0.000 0.435 14 K N 0.946 121.475 120.400 0.215 0.000 2.063 14 K HA -0.230 4.090 4.320 -0.000 0.000 0.208 14 K C 2.093 178.798 176.600 0.175 0.000 1.048 14 K CA 1.886 58.269 56.287 0.160 0.000 0.928 14 K CB -0.084 32.483 32.500 0.110 0.000 0.713 14 K HN 0.067 nan 8.250 nan 0.000 0.442 15 K N 0.075 120.591 120.400 0.193 0.000 2.025 15 K HA -0.186 4.134 4.320 -0.000 0.000 0.207 15 K C 2.124 178.864 176.600 0.232 0.000 1.049 15 K CA 1.347 57.739 56.287 0.176 0.000 0.933 15 K CB -0.396 32.200 32.500 0.160 0.000 0.714 15 K HN 0.411 nan 8.250 nan 0.000 0.438 16 W N 3.575 124.969 121.300 0.157 0.000 2.355 16 W HA -0.227 4.433 4.660 0.000 0.000 0.309 16 W C 1.803 178.485 176.519 0.271 0.000 1.206 16 W CA 2.133 59.602 57.345 0.207 0.000 1.284 16 W CB -0.240 29.364 29.460 0.239 0.000 1.145 16 W HN 0.160 nan 8.180 nan 0.000 0.502 17 R N 0.839 121.584 120.500 0.409 0.000 2.193 17 R HA -0.134 4.206 4.340 -0.000 0.000 0.229 17 R C 1.839 178.210 176.300 0.119 0.000 1.110 17 R CA 1.611 57.883 56.100 0.286 0.000 0.988 17 R CB -0.636 29.815 30.300 0.252 0.000 0.871 17 R HN 0.150 nan 8.270 nan 0.000 0.458 18 K N -0.264 120.176 120.400 0.067 0.000 2.323 18 K HA 0.065 4.385 4.320 -0.000 0.000 0.197 18 K C -0.110 176.439 176.600 -0.084 0.000 1.043 18 K CA 0.382 56.669 56.287 -0.000 0.000 0.997 18 K CB 0.451 32.963 32.500 0.020 0.000 0.807 18 K HN 0.105 nan 8.250 nan 0.000 0.497 19 D N 0.588 120.911 120.400 -0.130 0.000 2.591 19 D HA 0.063 4.703 4.640 -0.000 0.000 0.222 19 D C -1.611 174.497 176.300 -0.321 0.000 1.360 19 D CA -0.334 53.537 54.000 -0.214 0.000 0.967 19 D CB 0.839 41.574 40.800 -0.109 0.000 1.456 19 D HN 0.249 nan 8.370 nan 0.000 0.588 20 H N 0.472 119.255 119.070 -0.478 0.000 3.046 20 H HA 0.526 5.082 4.556 0.000 0.000 0.361 20 H C -2.937 172.108 175.328 -0.471 0.000 1.235 20 H CA -1.761 53.807 56.048 -0.800 0.000 1.146 20 H CB 0.713 29.293 29.762 -1.970 0.000 1.859 20 H HN 0.013 nan 8.280 nan 0.000 0.548 21 P HA -0.045 nan 4.420 nan 0.000 0.264 21 P C -0.468 176.965 177.300 0.221 0.000 1.183 21 P CA 0.123 63.140 63.100 -0.138 0.000 0.763 21 P CB 0.082 31.400 31.700 -0.637 0.000 0.807 22 F N 2.458 122.497 119.950 0.149 0.000 2.529 22 F HA 0.355 4.882 4.527 0.000 0.000 0.365 22 F C 1.553 177.592 175.800 0.399 0.000 1.102 22 F CA 1.623 59.755 58.000 0.219 0.000 1.271 22 F CB 0.071 39.141 39.000 0.117 0.000 1.120 22 F HN 0.649 nan 8.300 nan 0.000 0.579 23 G N 3.882 112.336 108.800 -0.576 0.000 2.217 23 G HA2 -0.281 3.679 3.960 -0.000 0.000 0.246 23 G HA3 -0.281 3.679 3.960 -0.000 0.000 0.246 23 G C -0.084 174.817 174.900 0.001 0.000 0.990 23 G CA -0.064 44.821 45.100 -0.357 0.000 0.627 23 G HN 0.544 nan 8.290 nan 0.000 0.522 24 F N 0.569 120.547 119.950 0.046 0.000 2.403 24 F HA 0.780 5.307 4.527 0.000 0.000 0.326 24 F C 0.460 176.382 175.800 0.204 0.000 1.081 24 F CA -1.034 57.037 58.000 0.118 0.000 1.041 24 F CB 1.132 40.280 39.000 0.246 0.000 1.234 24 F HN 0.316 nan 8.300 nan 0.000 0.503 25 Y N -0.455 120.059 120.300 0.357 0.000 2.562 25 Y HA 0.888 5.438 4.550 -0.000 0.000 0.345 25 Y C -1.393 174.633 175.900 0.210 0.000 1.045 25 Y CA -2.117 56.142 58.100 0.265 0.000 1.028 25 Y CB 1.371 39.914 38.460 0.139 0.000 1.297 25 Y HN 0.820 nan 8.280 nan 0.000 0.463 26 A N 2.963 125.983 122.820 0.334 0.000 2.565 26 A HA 0.768 5.088 4.320 -0.000 0.000 0.298 26 A C -1.669 175.955 177.584 0.067 0.000 1.062 26 A CA -0.749 51.293 52.037 0.008 0.000 0.723 26 A CB 1.548 20.156 19.000 -0.653 0.000 1.282 26 A HN 1.152 nan 8.150 nan 0.000 0.400 27 K N 1.006 121.425 120.400 0.033 0.000 2.610 27 K HA 0.685 5.005 4.320 -0.000 0.000 0.278 27 K C -3.436 172.804 176.600 -0.599 0.000 0.964 27 K CA -1.715 54.352 56.287 -0.367 0.000 0.859 27 K CB 1.718 34.120 32.500 -0.163 0.000 1.434 27 K HN 0.295 nan 8.250 nan 0.000 0.410 28 P HA -0.005 nan 4.420 nan 0.000 0.272 28 P C -0.424 176.661 177.300 -0.358 0.000 1.223 28 P CA -0.689 61.874 63.100 -0.895 0.000 0.784 28 P CB 0.598 31.788 31.700 -0.850 0.000 0.923 29 V N -0.527 119.272 119.914 -0.192 0.000 2.607 29 V HA 0.344 4.464 4.120 -0.000 0.000 0.289 29 V C 0.184 176.221 176.094 -0.094 0.000 1.053 29 V CA -0.569 61.673 62.300 -0.098 0.000 0.996 29 V CB 0.437 32.238 31.823 -0.036 0.000 0.995 29 V HN 0.275 nan 8.190 nan 0.000 0.476 30 K N 3.555 123.912 120.400 -0.072 0.000 2.322 30 K HA 0.358 4.678 4.320 -0.000 0.000 0.283 30 K C -0.057 176.520 176.600 -0.039 0.000 1.042 30 K CA -0.326 55.925 56.287 -0.059 0.000 0.958 30 K CB 1.112 33.583 32.500 -0.050 0.000 0.984 30 K HN 0.743 nan 8.250 nan 0.000 0.473 31 K N 0.603 120.982 120.400 -0.035 0.000 2.209 31 K HA 0.221 4.541 4.320 -0.000 0.000 0.238 31 K C 1.245 177.834 176.600 -0.019 0.000 1.028 31 K CA -0.380 55.893 56.287 -0.023 0.000 0.935 31 K CB 0.649 33.137 32.500 -0.020 0.000 1.162 31 K HN 0.581 nan 8.250 nan 0.000 0.485 32 A N 1.349 124.161 122.820 -0.013 0.000 1.978 32 A HA -0.193 4.127 4.320 -0.000 0.000 0.220 32 A C 1.318 178.895 177.584 -0.011 0.000 1.170 32 A CA 2.276 54.306 52.037 -0.011 0.000 0.636 32 A CB -0.647 18.349 19.000 -0.008 0.000 0.810 32 A HN 0.851 nan 8.150 nan 0.000 0.448 33 D N -2.757 117.636 120.400 -0.012 0.000 2.328 33 D HA 0.312 4.952 4.640 -0.000 0.000 0.221 33 D C 1.136 177.427 176.300 -0.015 0.000 1.072 33 D CA 0.902 54.895 54.000 -0.012 0.000 0.850 33 D CB -0.415 40.379 40.800 -0.010 0.000 0.922 33 D HN 0.763 nan 8.370 nan 0.000 0.516 34 G N 0.242 109.031 108.800 -0.019 0.000 2.217 34 G HA2 -0.293 3.667 3.960 -0.000 0.000 0.246 34 G HA3 -0.293 3.667 3.960 -0.000 0.000 0.246 34 G C 0.491 175.373 174.900 -0.030 0.000 0.990 34 G CA 0.365 45.451 45.100 -0.023 0.000 0.627 34 G HN 0.797 nan 8.290 nan 0.000 0.522 35 S N 0.902 116.585 115.700 -0.029 0.000 2.632 35 S HA 0.792 5.262 4.470 -0.000 0.000 0.267 35 S C 0.546 175.116 174.600 -0.050 0.000 1.276 35 S CA -0.531 57.649 58.200 -0.035 0.000 0.998 35 S CB 1.155 64.340 63.200 -0.025 0.000 0.953 35 S HN 0.270 nan 8.310 nan 0.000 0.547 36 M N 2.155 121.715 119.600 -0.066 0.000 2.277 36 M HA 0.337 4.817 4.480 -0.000 0.000 0.350 36 M C -0.360 175.894 176.300 -0.077 0.000 1.180 36 M CA -0.680 54.560 55.300 -0.100 0.000 1.103 36 M CB 0.684 33.191 32.600 -0.154 0.000 1.577 36 M HN 0.786 nan 8.290 nan 0.000 0.459 37 D N 3.365 123.718 120.400 -0.079 0.000 2.441 37 D HA 0.236 4.876 4.640 -0.000 0.000 0.221 37 D C 0.844 177.132 176.300 -0.019 0.000 1.156 37 D CA -0.140 53.843 54.000 -0.029 0.000 0.896 37 D CB 0.261 41.056 40.800 -0.009 0.000 1.028 37 D HN 0.566 nan 8.370 nan 0.000 0.509 38 L N 2.341 123.572 121.223 0.012 0.000 2.353 38 L HA -0.129 4.211 4.340 -0.000 0.000 0.220 38 L C 1.925 178.963 176.870 0.279 0.000 1.133 38 L CA 0.853 55.755 54.840 0.104 0.000 0.798 38 L CB -0.138 41.968 42.059 0.078 0.000 0.922 38 L HN 0.414 nan 8.230 nan 0.000 0.445 39 Q N -0.233 119.684 119.800 0.195 0.000 2.360 39 Q HA 0.046 4.385 4.340 -0.000 0.000 0.202 39 Q C 0.339 176.529 176.000 0.318 0.000 0.915 39 Q CA 0.252 56.200 55.803 0.242 0.000 0.943 39 Q CB 0.485 29.300 28.738 0.129 0.000 1.064 39 Q HN 0.203 nan 8.270 nan 0.000 0.511 40 K N 0.179 120.781 120.400 0.337 0.000 2.637 40 K HA 0.251 4.571 4.320 -0.000 0.000 0.248 40 K C -2.052 174.757 176.600 0.349 0.000 0.971 40 K CA -0.432 56.011 56.287 0.259 0.000 0.858 40 K CB 1.001 33.559 32.500 0.098 0.000 1.170 40 K HN -0.130 nan 8.250 nan 0.000 0.443 41 W N 2.015 123.294 121.300 -0.035 0.000 2.706 41 W HA 0.426 5.086 4.660 -0.000 0.000 0.346 41 W C -0.356 176.107 176.519 -0.092 0.000 1.071 41 W CA -0.589 56.720 57.345 -0.059 0.000 1.206 41 W CB 1.497 30.914 29.460 -0.072 0.000 1.413 41 W HN 0.405 nan 8.180 nan 0.000 0.542 42 E N 1.466 121.767 120.200 0.169 0.000 2.176 42 E HA 0.722 5.072 4.350 -0.000 0.000 0.267 42 E C -0.608 176.062 176.600 0.117 0.000 0.893 42 E CA -0.660 55.804 56.400 0.107 0.000 0.761 42 E CB 1.900 31.669 29.700 0.116 0.000 1.133 42 E HN 0.427 nan 8.360 nan 0.000 0.409 43 A N 2.030 124.824 122.820 -0.043 0.000 2.530 43 A HA 0.918 5.238 4.320 -0.000 0.000 0.288 43 A C -0.655 176.532 177.584 -0.662 0.000 1.172 43 A CA -0.554 51.297 52.037 -0.310 0.000 0.733 43 A CB 2.032 20.860 19.000 -0.287 0.000 1.320 43 A HN 0.569 nan 8.150 nan 0.000 0.419 44 G N 0.085 108.152 108.800 -1.222 0.000 2.687 44 G HA2 0.560 4.520 3.960 -0.000 0.000 0.301 44 G HA3 0.560 4.520 3.960 -0.000 0.000 0.301 44 G C -1.170 173.414 174.900 -0.527 0.000 1.416 44 G CA -0.305 44.213 45.100 -0.970 0.000 1.005 44 G HN 0.442 nan 8.290 nan 0.000 0.509 45 I N 3.657 124.037 120.570 -0.317 0.000 2.355 45 I HA 0.344 4.514 4.170 -0.000 0.000 0.288 45 I C -2.243 173.684 176.117 -0.316 0.000 0.999 45 I CA -2.888 58.182 61.300 -0.384 0.000 1.163 45 I CB 1.718 39.678 38.000 -0.068 0.000 1.316 45 I HN 0.240 nan 8.210 nan 0.000 0.454 46 P HA 0.184 nan 4.420 nan 0.000 0.279 46 P C 0.156 177.444 177.300 -0.020 0.000 1.239 46 P CA -0.088 62.854 63.100 -0.263 0.000 0.789 46 P CB 1.343 32.859 31.700 -0.305 0.000 0.933 47 G N 3.057 111.984 108.800 0.212 0.000 2.527 47 G HA2 0.145 4.105 3.960 -0.000 0.000 0.248 47 G HA3 0.145 4.105 3.960 -0.000 0.000 0.248 47 G C -0.242 174.802 174.900 0.240 0.000 1.231 47 G CA -0.570 44.768 45.100 0.396 0.000 0.838 47 G HN 0.394 nan 8.290 nan 0.000 0.570 48 K N 0.871 121.414 120.400 0.239 0.000 2.298 48 K HA 0.102 4.422 4.320 -0.000 0.000 0.280 48 K C 0.475 177.196 176.600 0.202 0.000 1.032 48 K CA -0.109 56.297 56.287 0.199 0.000 0.958 48 K CB 1.404 34.011 32.500 0.178 0.000 0.978 48 K HN 0.670 nan 8.250 nan 0.000 0.472 49 E N 0.510 120.811 120.200 0.169 0.000 2.415 49 E HA 0.001 4.351 4.350 -0.000 0.000 0.262 49 E C 0.660 177.345 176.600 0.141 0.000 1.038 49 E CA 0.812 57.301 56.400 0.147 0.000 0.921 49 E CB 0.349 30.126 29.700 0.128 0.000 0.950 49 E HN 0.768 nan 8.360 nan 0.000 0.438 50 G N 2.505 111.381 108.800 0.127 0.000 2.159 50 G HA2 -0.264 3.696 3.960 -0.000 0.000 0.256 50 G HA3 -0.264 3.696 3.960 -0.000 0.000 0.256 50 G C 0.185 175.169 174.900 0.139 0.000 0.977 50 G CA 0.594 45.764 45.100 0.116 0.000 0.652 50 G HN 0.821 nan 8.290 nan 0.000 0.531 51 T N -3.446 111.215 114.554 0.179 0.000 2.907 51 T HA 0.614 4.964 4.350 -0.000 0.000 0.290 51 T C 0.870 175.694 174.700 0.207 0.000 1.066 51 T CA -0.059 62.181 62.100 0.233 0.000 1.012 51 T CB 1.459 70.537 68.868 0.349 0.000 1.184 51 T HN -0.126 nan 8.240 nan 0.000 0.522 52 N N -0.485 118.317 118.700 0.170 0.000 2.573 52 N HA 0.021 4.761 4.740 -0.000 0.000 0.187 52 N C 0.501 175.940 175.510 -0.118 0.000 1.107 52 N CA 0.575 53.609 53.050 -0.027 0.000 0.918 52 N CB -0.310 38.084 38.487 -0.155 0.000 0.966 52 N HN 0.708 nan 8.380 nan 0.000 0.448 53 W N 1.312 122.691 121.300 0.132 0.000 3.003 53 W HA 0.398 5.058 4.660 -0.000 0.000 0.257 53 W C 0.914 177.587 176.519 0.256 0.000 1.308 53 W CA -0.529 56.940 57.345 0.206 0.000 1.529 53 W CB -0.271 29.290 29.460 0.169 0.000 1.115 53 W HN -0.131 nan 8.180 nan 0.000 0.659 54 A N 0.669 123.687 122.820 0.330 0.000 2.561 54 A HA 0.391 4.711 4.320 -0.000 0.000 0.234 54 A C 1.609 179.296 177.584 0.172 0.000 1.055 54 A CA 1.358 53.534 52.037 0.232 0.000 0.756 54 A CB -0.434 18.666 19.000 0.167 0.000 0.986 54 A HN 0.947 nan 8.150 nan 0.000 0.505 55 G N 1.148 110.025 108.800 0.129 0.000 2.284 55 G HA2 0.000 3.960 3.960 -0.000 0.000 0.230 55 G HA3 0.000 3.960 3.960 -0.000 0.000 0.230 55 G C 0.936 175.854 174.900 0.030 0.000 1.021 55 G CA 0.448 45.594 45.100 0.076 0.000 0.619 55 G HN 2.059 nan 8.290 nan 0.000 0.510 56 G N -0.782 108.030 108.800 0.020 0.000 2.451 56 G HA2 0.636 4.596 3.960 -0.000 0.000 0.303 56 G HA3 0.636 4.596 3.960 -0.000 0.000 0.303 56 G C -0.724 173.868 174.900 -0.513 0.000 1.166 56 G CA 0.134 45.076 45.100 -0.264 0.000 0.884 56 G HN 1.031 nan 8.290 nan 0.000 0.514 57 V N 1.807 121.383 119.914 -0.563 0.000 2.419 57 V HA 0.239 4.359 4.120 -0.000 0.000 0.287 57 V C -1.283 174.540 176.094 -0.451 0.000 1.017 57 V CA -0.737 61.335 62.300 -0.380 0.000 0.844 57 V CB 0.597 32.374 31.823 -0.075 0.000 1.011 57 V HN 0.640 nan 8.190 nan 0.000 0.429 58 Y N 6.754 127.045 120.300 -0.015 0.000 2.350 58 Y HA 0.437 4.986 4.550 -0.000 0.000 0.340 58 Y C -1.865 173.977 175.900 -0.096 0.000 1.006 58 Y CA -2.817 55.188 58.100 -0.158 0.000 1.166 58 Y CB 0.985 39.359 38.460 -0.144 0.000 1.168 58 Y HN 0.396 nan 8.280 nan 0.000 0.502 59 P HA 0.283 nan 4.420 nan 0.000 0.280 59 P C -0.697 176.579 177.300 -0.040 0.000 1.244 59 P CA -0.023 63.094 63.100 0.028 0.000 0.784 59 P CB 1.519 33.307 31.700 0.146 0.000 0.913 60 I N -0.625 119.846 120.570 -0.165 0.000 2.969 60 I HA 0.705 4.875 4.170 -0.000 0.000 0.307 60 I C -0.598 175.401 176.117 -0.198 0.000 1.149 60 I CA -1.013 60.105 61.300 -0.303 0.000 1.008 60 I CB 2.563 40.233 38.000 -0.550 0.000 1.232 60 I HN 0.246 nan 8.210 nan 0.000 0.435 61 T N 0.910 115.340 114.554 -0.208 0.000 2.863 61 T HA 0.760 5.110 4.350 -0.000 0.000 0.285 61 T C -0.660 173.902 174.700 -0.229 0.000 1.009 61 T CA -0.739 61.275 62.100 -0.142 0.000 0.989 61 T CB 1.796 70.611 68.868 -0.089 0.000 1.004 61 T HN 0.491 nan 8.240 nan 0.000 0.455 62 V N 2.728 122.507 119.914 -0.225 0.000 2.409 62 V HA 0.458 4.578 4.120 -0.000 0.000 0.291 62 V C -0.273 175.571 176.094 -0.418 0.000 1.020 62 V CA -0.735 61.307 62.300 -0.430 0.000 0.848 62 V CB 1.332 32.810 31.823 -0.576 0.000 0.990 62 V HN 0.979 nan 8.190 nan 0.000 0.430 63 E N 4.052 123.968 120.200 -0.473 0.000 2.155 63 E HA 0.440 4.790 4.350 -0.000 0.000 0.264 63 E C -1.632 174.690 176.600 -0.463 0.000 0.886 63 E CA -0.573 55.633 56.400 -0.323 0.000 0.752 63 E CB 1.738 31.323 29.700 -0.192 0.000 1.133 63 E HN 0.632 nan 8.360 nan 0.000 0.414 64 Y N 4.028 124.173 120.300 -0.257 0.000 2.350 64 Y HA 0.206 4.756 4.550 -0.000 0.000 0.340 64 Y C -1.753 174.053 175.900 -0.157 0.000 1.006 64 Y CA -2.241 55.660 58.100 -0.332 0.000 1.166 64 Y CB 0.480 38.626 38.460 -0.523 0.000 1.168 64 Y HN 0.380 nan 8.280 nan 0.000 0.502 65 P HA 0.064 nan 4.420 nan 0.000 0.274 65 P C -0.129 177.227 177.300 0.092 0.000 1.246 65 P CA -0.242 62.873 63.100 0.024 0.000 0.795 65 P CB 1.169 32.858 31.700 -0.019 0.000 1.006 66 N N 0.711 119.449 118.700 0.062 0.000 2.272 66 N HA -0.151 4.589 4.740 -0.000 0.000 0.185 66 N C 1.080 176.643 175.510 0.087 0.000 1.014 66 N CA 1.332 54.425 53.050 0.071 0.000 0.870 66 N CB -0.454 38.057 38.487 0.041 0.000 0.975 66 N HN 0.494 nan 8.380 nan 0.000 0.433 67 E N -0.689 119.557 120.200 0.078 0.000 2.502 67 E HA -0.010 4.340 4.350 -0.000 0.000 0.194 67 E C -0.085 176.580 176.600 0.108 0.000 1.062 67 E CA -0.199 56.243 56.400 0.070 0.000 0.867 67 E CB -0.336 29.387 29.700 0.037 0.000 0.888 67 E HN 0.412 nan 8.360 nan 0.000 0.510 68 Y N 2.247 122.565 120.300 0.030 0.000 2.578 68 Y HA 0.037 4.587 4.550 0.000 0.000 0.339 68 Y C -1.456 174.495 175.900 0.084 0.000 1.231 68 Y CA -1.741 56.401 58.100 0.070 0.000 1.461 68 Y CB 0.815 39.342 38.460 0.111 0.000 1.323 68 Y HN -0.035 nan 8.280 nan 0.000 0.590 69 P HA 0.001 nan 4.420 nan 0.000 0.249 69 P C 0.750 178.076 177.300 0.043 0.000 1.229 69 P CA 0.745 63.416 63.100 -0.714 0.000 0.788 69 P CB 0.398 31.648 31.700 -0.750 0.000 1.072 70 S N -0.182 115.547 115.700 0.047 0.000 2.382 70 S HA -0.045 4.425 4.470 -0.000 0.000 0.228 70 S C 1.057 175.798 174.600 0.235 0.000 1.027 70 S CA 1.198 59.483 58.200 0.142 0.000 0.991 70 S CB -0.212 63.026 63.200 0.063 0.000 0.823 70 S HN 0.186 nan 8.310 nan 0.000 0.469 71 K N 1.570 122.025 120.400 0.090 0.000 2.164 71 K HA 0.430 4.750 4.320 -0.000 0.000 0.258 71 K C -2.819 173.524 176.600 -0.429 0.000 0.951 71 K CA -2.820 53.398 56.287 -0.114 0.000 0.844 71 K CB 0.894 33.349 32.500 -0.075 0.000 1.099 71 K HN 0.054 nan 8.250 nan 0.000 0.435 72 P HA 0.200 nan 4.420 nan 0.000 0.274 72 P C -2.448 174.417 177.300 -0.724 0.000 1.237 72 P CA -1.207 60.959 63.100 -1.558 0.000 0.793 72 P CB 0.100 30.861 31.700 -1.564 0.000 0.977 73 P HA 0.239 nan 4.420 nan 0.000 0.276 73 P C -0.637 176.350 177.300 -0.521 0.000 1.261 73 P CA -0.298 62.405 63.100 -0.661 0.000 0.800 73 P CB 0.936 31.971 31.700 -1.109 0.000 1.066 74 K N 0.624 120.753 120.400 -0.452 0.000 2.185 74 K HA 0.453 4.773 4.320 -0.000 0.000 0.269 74 K C -1.258 175.128 176.600 -0.358 0.000 0.987 74 K CA -0.752 55.337 56.287 -0.331 0.000 0.865 74 K CB 0.956 33.310 32.500 -0.244 0.000 1.090 74 K HN 0.175 nan 8.250 nan 0.000 0.450 75 V N 4.440 124.162 119.914 -0.320 0.000 2.495 75 V HA 0.447 4.567 4.120 -0.000 0.000 0.298 75 V C -0.842 175.056 176.094 -0.326 0.000 1.031 75 V CA -0.805 61.280 62.300 -0.359 0.000 0.871 75 V CB 1.694 33.280 31.823 -0.395 0.000 0.988 75 V HN 0.790 nan 8.190 nan 0.000 0.432 76 K N 3.710 123.905 120.400 -0.342 0.000 2.468 76 K HA 0.626 4.946 4.320 -0.000 0.000 0.252 76 K C -1.411 174.993 176.600 -0.326 0.000 0.932 76 K CA -0.573 55.555 56.287 -0.266 0.000 0.794 76 K CB 2.427 34.852 32.500 -0.125 0.000 1.241 76 K HN 0.345 nan 8.250 nan 0.000 0.428 77 F N 1.731 121.556 119.950 -0.210 0.000 2.362 77 F HA 0.383 4.910 4.527 -0.000 0.000 0.311 77 F C -1.796 173.949 175.800 -0.092 0.000 1.161 77 F CA -2.082 55.724 58.000 -0.324 0.000 1.085 77 F CB 0.225 38.816 39.000 -0.682 0.000 1.311 77 F HN 0.288 nan 8.300 nan 0.000 0.524 78 P HA 0.188 nan 4.420 nan 0.000 0.271 78 P C -1.289 176.184 177.300 0.287 0.000 1.218 78 P CA -0.303 62.950 63.100 0.255 0.000 0.780 78 P CB 0.452 32.357 31.700 0.343 0.000 0.901 79 A N 2.521 125.468 122.820 0.211 0.000 2.546 79 A HA 0.416 4.736 4.320 -0.000 0.000 0.243 79 A C 1.493 179.217 177.584 0.233 0.000 1.063 79 A CA 0.942 53.099 52.037 0.199 0.000 0.757 79 A CB -1.409 17.673 19.000 0.136 0.000 0.991 79 A HN 0.860 nan 8.150 nan 0.000 0.503 80 G N 1.113 110.060 108.800 0.245 0.000 2.213 80 G HA2 -0.212 3.748 3.960 -0.000 0.000 0.226 80 G HA3 -0.212 3.748 3.960 -0.000 0.000 0.226 80 G C 0.195 175.267 174.900 0.285 0.000 0.992 80 G CA 0.121 45.360 45.100 0.231 0.000 0.632 80 G HN 1.260 nan 8.290 nan 0.000 0.511 81 F N 1.574 121.640 119.950 0.193 0.000 2.629 81 F HA 0.439 4.966 4.527 -0.000 0.000 0.377 81 F C 0.576 176.493 175.800 0.195 0.000 1.101 81 F CA -0.293 57.807 58.000 0.165 0.000 1.301 81 F CB 0.257 39.283 39.000 0.044 0.000 1.062 81 F HN 0.207 nan 8.300 nan 0.000 0.583 82 Y N 7.468 127.526 120.300 -0.403 0.000 2.404 82 Y HA 0.341 4.891 4.550 0.000 0.000 0.344 82 Y C -0.595 175.298 175.900 -0.011 0.000 0.970 82 Y CA -0.247 57.750 58.100 -0.171 0.000 1.180 82 Y CB -0.245 38.078 38.460 -0.229 0.000 1.138 82 Y HN 0.611 nan 8.280 nan 0.000 0.510 83 H N 6.965 125.905 119.070 -0.217 0.000 3.114 83 H HA 0.180 4.736 4.556 -0.000 0.000 0.325 83 H C -2.685 172.597 175.328 -0.076 0.000 1.206 83 H CA -1.510 54.519 56.048 -0.031 0.000 1.316 83 H CB 2.589 32.431 29.762 0.133 0.000 1.981 83 H HN 0.327 nan 8.280 nan 0.000 0.527 84 P HA -0.055 nan 4.420 nan 0.000 0.218 84 P C 0.228 177.512 177.300 -0.026 0.000 1.148 84 P CA 1.572 64.590 63.100 -0.137 0.000 0.822 84 P CB 0.232 31.812 31.700 -0.200 0.000 0.784 85 N N -1.508 117.311 118.700 0.197 0.000 2.268 85 N HA 0.117 4.857 4.740 -0.000 0.000 0.204 85 N C -0.748 174.780 175.510 0.031 0.000 1.124 85 N CA -0.213 52.874 53.050 0.061 0.000 0.838 85 N CB 0.399 38.937 38.487 0.084 0.000 0.994 85 N HN -0.061 nan 8.380 nan 0.000 0.489 86 V N 1.855 121.848 119.914 0.132 0.000 2.357 86 V HA 0.221 4.341 4.120 -0.000 0.000 0.284 86 V C -0.286 175.891 176.094 0.138 0.000 1.018 86 V CA -0.874 61.524 62.300 0.163 0.000 0.841 86 V CB 0.133 32.162 31.823 0.344 0.000 0.991 86 V HN 0.116 nan 8.190 nan 0.000 0.437 87 Y N 6.166 126.527 120.300 0.101 0.000 2.459 87 Y HA 0.112 4.662 4.550 -0.000 0.000 0.349 87 Y C -1.003 174.960 175.900 0.105 0.000 1.266 87 Y CA -0.929 57.217 58.100 0.077 0.000 1.483 87 Y CB 0.123 38.607 38.460 0.041 0.000 1.362 87 Y HN 0.459 nan 8.280 nan 0.000 0.628 88 P HA -0.185 nan 4.420 nan 0.000 0.219 88 P C 1.296 178.700 177.300 0.173 0.000 1.146 88 P CA 2.306 65.529 63.100 0.204 0.000 0.808 88 P CB 0.084 31.880 31.700 0.158 0.000 0.779 89 S N -2.263 113.525 115.700 0.146 0.000 2.489 89 S HA 0.149 4.619 4.470 -0.000 0.000 0.228 89 S C 1.746 176.422 174.600 0.126 0.000 0.995 89 S CA 0.928 59.185 58.200 0.094 0.000 0.934 89 S CB -1.001 62.208 63.200 0.016 0.000 0.771 89 S HN 0.281 nan 8.310 nan 0.000 0.522 90 G N 0.111 109.026 108.800 0.192 0.000 2.218 90 G HA2 -0.204 3.756 3.960 -0.000 0.000 0.216 90 G HA3 -0.204 3.756 3.960 -0.000 0.000 0.216 90 G C 0.179 175.170 174.900 0.152 0.000 0.994 90 G CA -0.061 45.164 45.100 0.208 0.000 0.637 90 G HN 0.589 nan 8.290 nan 0.000 0.505 91 T N 2.000 116.639 114.554 0.141 0.000 2.871 91 T HA 0.409 4.759 4.350 -0.000 0.000 0.296 91 T C 0.853 175.629 174.700 0.127 0.000 0.998 91 T CA 0.490 62.651 62.100 0.101 0.000 1.162 91 T CB 0.710 69.659 68.868 0.136 0.000 0.947 91 T HN 0.342 nan 8.240 nan 0.000 0.536 92 I N 2.840 123.398 120.570 -0.019 0.000 2.342 92 I HA 0.199 4.369 4.170 -0.000 0.000 0.291 92 I C 0.246 176.331 176.117 -0.055 0.000 1.010 92 I CA -0.589 60.680 61.300 -0.052 0.000 1.308 92 I CB 0.816 38.694 38.000 -0.203 0.000 1.400 92 I HN 0.584 nan 8.210 nan 0.000 0.488 93 C N 7.531 126.790 119.300 -0.068 0.000 2.227 93 C HA 0.504 4.964 4.460 -0.000 0.000 0.333 93 C C -0.023 174.917 174.990 -0.084 0.000 1.145 93 C CA -0.333 58.634 59.018 -0.084 0.000 1.643 93 C CB -0.800 26.841 27.740 -0.165 0.000 2.185 93 C HN 0.467 nan 8.230 nan 0.000 0.497 94 L N 3.324 124.505 121.223 -0.070 0.000 2.410 94 L HA 0.414 4.754 4.340 -0.000 0.000 0.270 94 L C 1.095 177.949 176.870 -0.027 0.000 0.983 94 L CA 0.435 55.241 54.840 -0.058 0.000 0.822 94 L CB 1.758 43.774 42.059 -0.071 0.000 1.285 94 L HN 0.595 nan 8.230 nan 0.000 0.409 95 S N 4.066 119.756 115.700 -0.017 0.000 2.374 95 S HA -0.206 4.264 4.470 -0.000 0.000 0.227 95 S C 1.645 176.276 174.600 0.051 0.000 1.037 95 S CA 2.234 60.438 58.200 0.007 0.000 1.024 95 S CB -0.616 62.584 63.200 -0.001 0.000 0.861 95 S HN 0.761 nan 8.310 nan 0.000 0.456 96 I N -1.170 119.439 120.570 0.065 0.000 3.176 96 I HA 0.079 4.249 4.170 -0.000 0.000 0.275 96 I C 1.102 177.385 176.117 0.277 0.000 1.298 96 I CA 1.076 62.464 61.300 0.146 0.000 1.445 96 I CB -0.377 37.690 38.000 0.112 0.000 1.075 96 I HN 0.153 nan 8.210 nan 0.000 0.482 97 L N 0.722 122.019 121.223 0.123 0.000 2.667 97 L HA 0.291 4.631 4.340 -0.000 0.000 0.232 97 L C 0.278 177.128 176.870 -0.033 0.000 1.138 97 L CA 0.015 54.865 54.840 0.017 0.000 0.921 97 L CB -0.391 41.615 42.059 -0.087 0.000 1.180 97 L HN 0.306 nan 8.230 nan 0.000 0.487 98 N N 0.572 119.303 118.700 0.052 0.000 2.446 98 N HA 0.056 4.796 4.740 -0.000 0.000 0.265 98 N C 1.237 176.802 175.510 0.091 0.000 0.975 98 N CA -0.262 52.804 53.050 0.027 0.000 0.928 98 N CB 1.048 39.546 38.487 0.019 0.000 1.160 98 N HN 0.183 nan 8.380 nan 0.000 0.495 99 E N 1.915 122.143 120.200 0.048 0.000 2.267 99 E HA -0.219 4.131 4.350 -0.000 0.000 0.197 99 E C -0.150 176.508 176.600 0.096 0.000 0.998 99 E CA 1.109 57.575 56.400 0.108 0.000 0.830 99 E CB 0.092 29.813 29.700 0.036 0.000 0.751 99 E HN 0.588 nan 8.360 nan 0.000 0.491 100 D N 0.106 120.539 120.400 0.054 0.000 2.349 100 D HA 0.056 4.696 4.640 -0.000 0.000 0.214 100 D C 1.221 177.542 176.300 0.036 0.000 1.063 100 D CA 0.291 54.314 54.000 0.038 0.000 0.847 100 D CB 0.453 41.264 40.800 0.018 0.000 0.933 100 D HN 0.375 nan 8.370 nan 0.000 0.513 101 Q N -0.170 119.661 119.800 0.051 0.000 2.471 101 Q HA 0.117 4.457 4.340 -0.000 0.000 0.207 101 Q C 0.224 176.253 176.000 0.048 0.000 0.889 101 Q CA -0.117 55.709 55.803 0.039 0.000 0.726 101 Q CB 0.650 29.404 28.738 0.028 0.000 2.132 101 Q HN -0.054 nan 8.270 nan 0.000 0.531 102 D N -0.489 119.951 120.400 0.067 0.000 2.440 102 D HA 0.034 4.674 4.640 -0.000 0.000 0.216 102 D C -0.504 175.840 176.300 0.073 0.000 1.150 102 D CA -0.167 53.861 54.000 0.048 0.000 0.832 102 D CB 0.374 41.187 40.800 0.022 0.000 0.992 102 D HN 0.284 nan 8.370 nan 0.000 0.502 103 W N 3.530 124.815 121.300 -0.024 0.000 2.181 103 W HA 0.145 4.805 4.660 0.000 0.000 0.335 103 W C -0.246 176.261 176.519 -0.021 0.000 1.310 103 W CA 0.050 57.383 57.345 -0.020 0.000 1.226 103 W CB 0.714 30.164 29.460 -0.016 0.000 1.155 103 W HN -0.113 nan 8.180 nan 0.000 0.565 104 R N 4.450 124.186 120.500 -1.272 0.000 2.566 104 R HA 0.332 4.672 4.340 -0.000 0.000 0.271 104 R C -2.565 172.913 176.300 -1.370 0.000 1.071 104 R CA -1.619 53.909 56.100 -0.953 0.000 0.915 104 R CB 1.398 31.407 30.300 -0.483 0.000 1.228 104 R HN 0.045 nan 8.270 nan 0.000 0.449 105 P HA -0.253 nan 4.420 nan 0.000 0.217 105 P C 1.085 178.142 177.300 -0.405 0.000 1.151 105 P CA 2.382 65.230 63.100 -0.422 0.000 0.849 105 P CB 0.133 31.721 31.700 -0.186 0.000 0.787 106 A N -1.215 121.379 122.820 -0.377 0.000 2.168 106 A HA -0.049 4.271 4.320 -0.000 0.000 0.215 106 A C 1.126 178.566 177.584 -0.239 0.000 1.152 106 A CA 0.225 52.114 52.037 -0.246 0.000 0.716 106 A CB -1.234 17.653 19.000 -0.188 0.000 0.794 106 A HN 0.139 nan 8.150 nan 0.000 0.465 107 I N 2.100 122.423 120.570 -0.411 0.000 2.752 107 I HA 0.001 4.171 4.170 -0.000 0.000 0.289 107 I C 1.148 177.245 176.117 -0.033 0.000 1.197 107 I CA 0.256 61.399 61.300 -0.261 0.000 1.432 107 I CB 0.661 38.421 38.000 -0.401 0.000 1.359 107 I HN 0.373 nan 8.210 nan 0.000 0.571 108 T N 3.353 117.920 114.554 0.022 0.000 2.912 108 T HA 0.247 4.597 4.350 -0.000 0.000 0.280 108 T C 0.795 175.553 174.700 0.096 0.000 0.989 108 T CA -0.898 61.251 62.100 0.083 0.000 0.995 108 T CB 1.604 70.515 68.868 0.073 0.000 1.077 108 T HN 0.456 nan 8.240 nan 0.000 0.531 109 L N 0.836 122.105 121.223 0.076 0.000 2.079 109 L HA 0.047 4.387 4.340 -0.000 0.000 0.210 109 L C 2.625 179.545 176.870 0.082 0.000 1.081 109 L CA 1.969 56.796 54.840 -0.021 0.000 0.752 109 L CB -0.988 40.944 42.059 -0.211 0.000 0.896 109 L HN 0.930 nan 8.230 nan 0.000 0.433 110 K N -0.956 119.582 120.400 0.230 0.000 2.063 110 K HA -0.244 4.076 4.320 -0.000 0.000 0.208 110 K C 2.090 178.729 176.600 0.064 0.000 1.048 110 K CA 1.959 58.375 56.287 0.215 0.000 0.928 110 K CB -0.184 32.399 32.500 0.138 0.000 0.713 110 K HN 0.524 nan 8.250 nan 0.000 0.442 111 Q N 0.295 120.124 119.800 0.048 0.000 2.084 111 Q HA -0.135 4.204 4.340 -0.000 0.000 0.202 111 Q C 2.199 178.213 176.000 0.022 0.000 0.978 111 Q CA 1.694 57.510 55.803 0.021 0.000 0.844 111 Q CB -0.093 28.652 28.738 0.012 0.000 0.898 111 Q HN 0.408 nan 8.270 nan 0.000 0.426 112 I N 0.304 120.891 120.570 0.028 0.000 2.142 112 I HA -0.245 3.925 4.170 -0.000 0.000 0.240 112 I C 2.419 178.524 176.117 -0.019 0.000 1.078 112 I CA 1.157 62.458 61.300 0.001 0.000 1.343 112 I CB -0.519 37.463 38.000 -0.031 0.000 1.046 112 I HN 0.152 nan 8.210 nan 0.000 0.405 113 V N -0.790 119.123 119.914 -0.002 0.000 2.427 113 V HA -0.199 3.921 4.120 -0.000 0.000 0.248 113 V C 2.203 178.399 176.094 0.169 0.000 1.051 113 V CA 1.464 63.815 62.300 0.085 0.000 1.048 113 V CB -0.904 31.025 31.823 0.175 0.000 0.666 113 V HN 0.363 nan 8.190 nan 0.000 0.456 114 L N 1.102 122.354 121.223 0.049 0.000 2.217 114 L HA 0.089 4.429 4.340 -0.000 0.000 0.211 114 L C 2.787 179.702 176.870 0.075 0.000 1.107 114 L CA 1.371 56.255 54.840 0.072 0.000 0.783 114 L CB -1.037 41.018 42.059 -0.007 0.000 0.919 114 L HN 0.506 nan 8.230 nan 0.000 0.442 115 G N -0.510 108.311 108.800 0.035 0.000 2.402 115 G HA2 -0.165 3.795 3.960 -0.000 0.000 0.216 115 G HA3 -0.165 3.795 3.960 -0.000 0.000 0.216 115 G C 1.583 176.476 174.900 -0.011 0.000 1.162 115 G CA 0.723 45.828 45.100 0.010 0.000 0.777 115 G HN 0.162 nan 8.290 nan 0.000 0.539 116 V N 0.475 120.377 119.914 -0.021 0.000 2.307 116 V HA -0.223 3.897 4.120 -0.000 0.000 0.245 116 V C 2.758 178.830 176.094 -0.037 0.000 1.045 116 V CA 2.225 64.484 62.300 -0.069 0.000 1.024 116 V CB -0.476 31.268 31.823 -0.133 0.000 0.651 116 V HN 0.477 nan 8.190 nan 0.000 0.449 117 Q N -0.248 119.592 119.800 0.066 0.000 2.096 117 Q HA -0.285 4.055 4.340 -0.000 0.000 0.204 117 Q C 1.946 177.945 176.000 -0.001 0.000 0.982 117 Q CA 2.162 58.007 55.803 0.069 0.000 0.850 117 Q CB -0.156 28.741 28.738 0.266 0.000 0.901 117 Q HN 0.607 nan 8.270 nan 0.000 0.422 118 D N 0.316 120.733 120.400 0.028 0.000 2.178 118 D HA -0.149 4.491 4.640 -0.000 0.000 0.201 118 D C 1.759 178.041 176.300 -0.030 0.000 0.980 118 D CA 0.599 54.608 54.000 0.015 0.000 0.842 118 D CB -0.097 40.721 40.800 0.030 0.000 0.948 118 D HN 0.209 nan 8.370 nan 0.000 0.472 119 L N 0.478 121.659 121.223 -0.071 0.000 2.141 119 L HA -0.051 4.289 4.340 -0.000 0.000 0.209 119 L C 2.082 178.880 176.870 -0.120 0.000 1.094 119 L CA 0.919 55.707 54.840 -0.086 0.000 0.763 119 L CB -0.314 41.664 42.059 -0.135 0.000 0.908 119 L HN 0.030 nan 8.230 nan 0.000 0.437 120 L N -0.638 120.369 121.223 -0.360 0.000 1.978 120 L HA -0.293 4.047 4.340 -0.000 0.000 0.218 120 L C 1.939 178.481 176.870 -0.546 0.000 1.075 120 L CA 2.096 56.441 54.840 -0.824 0.000 0.767 120 L CB -0.663 40.648 42.059 -1.246 0.000 0.890 120 L HN 0.288 nan 8.230 nan 0.000 0.434 121 D N -1.286 118.953 120.400 -0.268 0.000 2.339 121 D HA -0.007 4.633 4.640 -0.000 0.000 0.217 121 D C -0.101 176.321 176.300 0.203 0.000 1.050 121 D CA 0.192 54.276 54.000 0.140 0.000 0.856 121 D CB 0.362 41.284 40.800 0.204 0.000 0.922 121 D HN 0.037 nan 8.370 nan 0.000 0.518 122 S N 1.087 116.855 115.700 0.114 0.000 2.216 122 S HA 0.331 4.801 4.470 -0.000 0.000 0.156 122 S C -2.611 172.018 174.600 0.048 0.000 1.665 122 S CA -0.985 57.283 58.200 0.113 0.000 1.262 122 S CB 1.562 64.816 63.200 0.090 0.000 1.207 122 S HN 0.056 nan 8.310 nan 0.000 0.427 123 P HA 0.120 nan 4.420 nan 0.000 0.269 123 P C -0.254 176.992 177.300 -0.089 0.000 1.215 123 P CA -0.391 62.625 63.100 -0.141 0.000 0.780 123 P CB 0.427 31.756 31.700 -0.618 0.000 0.898 124 N N 3.390 122.038 118.700 -0.087 0.000 2.406 124 N HA 0.092 4.832 4.740 -0.000 0.000 0.251 124 N C -1.476 173.899 175.510 -0.227 0.000 1.069 124 N CA -2.326 50.661 53.050 -0.105 0.000 0.947 124 N CB 0.374 38.800 38.487 -0.101 0.000 1.111 124 N HN 0.213 nan 8.380 nan 0.000 0.497 125 P HA -0.093 nan 4.420 nan 0.000 0.221 125 P C 0.114 177.107 177.300 -0.511 0.000 1.145 125 P CA 0.983 63.839 63.100 -0.406 0.000 0.795 125 P CB 0.447 32.160 31.700 0.021 0.000 0.775 126 N N -0.350 118.174 118.700 -0.293 0.000 2.449 126 N HA 0.030 4.770 4.740 -0.000 0.000 0.191 126 N C 0.030 175.379 175.510 -0.270 0.000 1.161 126 N CA 0.469 53.373 53.050 -0.244 0.000 0.863 126 N CB 0.117 38.522 38.487 -0.137 0.000 0.980 126 N HN 0.063 nan 8.380 nan 0.000 0.458 127 S N 1.161 116.649 115.700 -0.353 0.000 2.407 127 S HA 0.177 4.647 4.470 -0.000 0.000 0.166 127 S C -2.678 171.679 174.600 -0.405 0.000 1.445 127 S CA -0.740 57.271 58.200 -0.315 0.000 1.260 127 S CB 1.570 64.636 63.200 -0.222 0.000 1.401 127 S HN 0.109 nan 8.310 nan 0.000 0.379 128 P HA 0.262 nan 4.420 nan 0.000 0.263 128 P C 0.464 177.572 177.300 -0.320 0.000 1.601 128 P CA -0.019 62.766 63.100 -0.525 0.000 1.161 128 P CB 0.686 31.886 31.700 -0.833 0.000 1.730 129 A N 3.159 125.775 122.820 -0.340 0.000 2.132 129 A HA -0.048 4.272 4.320 -0.000 0.000 0.213 129 A C 1.209 178.681 177.584 -0.187 0.000 1.154 129 A CA 0.645 52.399 52.037 -0.472 0.000 0.753 129 A CB -0.170 18.261 19.000 -0.950 0.000 0.826 129 A HN 0.508 nan 8.150 nan 0.000 0.469 130 Q N 0.055 119.814 119.800 -0.067 0.000 2.464 130 Q HA 0.267 4.607 4.340 -0.000 0.000 0.256 130 Q C 0.536 176.584 176.000 0.080 0.000 1.020 130 Q CA -0.264 55.559 55.803 0.034 0.000 0.716 130 Q CB 0.975 29.732 28.738 0.032 0.000 1.230 130 Q HN 0.560 nan 8.270 nan 0.000 0.494 131 E N 3.878 124.139 120.200 0.100 0.000 2.048 131 E HA -0.219 4.131 4.350 -0.000 0.000 0.202 131 E C -1.065 175.627 176.600 0.153 0.000 1.021 131 E CA 2.097 58.579 56.400 0.137 0.000 0.825 131 E CB -0.222 29.546 29.700 0.113 0.000 0.756 131 E HN 0.571 nan 8.360 nan 0.000 0.454 132 P HA -0.122 nan 4.420 nan 0.000 0.216 132 P C 1.041 178.437 177.300 0.160 0.000 1.153 132 P CA 2.105 65.294 63.100 0.150 0.000 0.848 132 P CB -0.127 31.677 31.700 0.175 0.000 0.787 133 A N -0.663 122.206 122.820 0.081 0.000 1.877 133 A HA -0.201 4.119 4.320 -0.000 0.000 0.216 133 A C 2.232 179.836 177.584 0.033 0.000 1.186 133 A CA 1.389 53.363 52.037 -0.106 0.000 0.620 133 A CB -1.980 16.716 19.000 -0.505 0.000 0.822 133 A HN 0.324 nan 8.150 nan 0.000 0.443 134 W N 0.823 122.067 121.300 -0.093 0.000 2.388 134 W HA -0.151 4.509 4.660 -0.000 0.000 0.294 134 W C 2.289 178.817 176.519 0.015 0.000 1.212 134 W CA 1.677 58.972 57.345 -0.083 0.000 1.271 134 W CB -0.267 29.135 29.460 -0.098 0.000 1.126 134 W HN 0.398 nan 8.180 nan 0.000 0.535 135 R N 0.575 121.021 120.500 -0.089 0.000 2.073 135 R HA -0.149 4.191 4.340 -0.000 0.000 0.234 135 R C 2.354 178.541 176.300 -0.188 0.000 1.134 135 R CA 2.252 58.255 56.100 -0.162 0.000 0.952 135 R CB -0.605 29.700 30.300 0.008 0.000 0.850 135 R HN 0.018 nan 8.270 nan 0.000 0.433 136 S N 0.451 116.123 115.700 -0.046 0.000 2.368 136 S HA -0.135 4.335 4.470 -0.000 0.000 0.224 136 S C 1.447 175.973 174.600 -0.123 0.000 1.029 136 S CA 1.216 59.427 58.200 0.017 0.000 0.988 136 S CB -0.427 62.921 63.200 0.247 0.000 0.838 136 S HN 0.435 nan 8.310 nan 0.000 0.462 137 F N 2.092 121.749 119.950 -0.489 0.000 2.161 137 F HA -0.150 4.376 4.527 -0.000 0.000 0.300 137 F C 2.544 177.921 175.800 -0.705 0.000 1.089 137 F CA 1.595 59.024 58.000 -0.952 0.000 1.282 137 F CB -0.414 37.848 39.000 -1.231 0.000 1.010 137 F HN 0.209 nan 8.300 nan 0.000 0.485 138 S N -0.502 114.771 115.700 -0.710 0.000 2.421 138 S HA 0.053 4.523 4.470 -0.000 0.000 0.224 138 S C 1.738 176.078 174.600 -0.434 0.000 1.035 138 S CA 0.514 58.291 58.200 -0.705 0.000 0.953 138 S CB -0.090 62.539 63.200 -0.951 0.000 0.810 138 S HN 0.350 nan 8.310 nan 0.000 0.497 139 R N 0.786 121.091 120.500 -0.326 0.000 2.509 139 R HA 0.364 4.704 4.340 -0.000 0.000 0.297 139 R C 0.001 176.217 176.300 -0.141 0.000 0.951 139 R CA 0.011 55.993 56.100 -0.197 0.000 1.103 139 R CB -0.981 29.235 30.300 -0.140 0.000 1.283 139 R HN 0.449 nan 8.270 nan 0.000 0.534 140 N N 1.182 119.798 118.700 -0.139 0.000 2.651 140 N HA 0.060 4.800 4.740 -0.000 0.000 0.277 140 N C 0.733 176.216 175.510 -0.045 0.000 1.787 140 N CA -0.008 52.999 53.050 -0.071 0.000 0.818 140 N CB 0.593 39.065 38.487 -0.024 0.000 1.316 140 N HN -0.106 nan 8.380 nan 0.000 0.503 141 K N 0.579 120.913 120.400 -0.110 0.000 2.089 141 K HA -0.199 4.121 4.320 -0.000 0.000 0.210 141 K C 1.763 178.374 176.600 0.018 0.000 1.048 141 K CA 1.950 58.188 56.287 -0.081 0.000 0.926 141 K CB -0.014 32.386 32.500 -0.166 0.000 0.714 141 K HN 0.418 nan 8.250 nan 0.000 0.448 142 A N 1.285 124.096 122.820 -0.015 0.000 1.892 142 A HA -0.268 4.052 4.320 -0.000 0.000 0.218 142 A C 2.069 179.652 177.584 -0.002 0.000 1.188 142 A CA 2.059 54.089 52.037 -0.012 0.000 0.631 142 A CB -0.680 18.305 19.000 -0.025 0.000 0.822 142 A HN 0.657 nan 8.150 nan 0.000 0.447 143 E N -1.968 118.240 120.200 0.013 0.000 2.072 143 E HA -0.213 4.137 4.350 -0.000 0.000 0.190 143 E C 1.868 178.487 176.600 0.032 0.000 0.982 143 E CA 1.157 57.560 56.400 0.006 0.000 0.803 143 E CB -0.326 29.385 29.700 0.019 0.000 0.755 143 E HN 0.682 nan 8.360 nan 0.000 0.453 144 Y N 2.172 122.474 120.300 0.003 0.000 2.097 144 Y HA -0.272 4.278 4.550 -0.000 0.000 0.282 144 Y C 1.846 177.761 175.900 0.025 0.000 1.152 144 Y CA 2.353 60.509 58.100 0.093 0.000 1.136 144 Y CB -0.294 38.225 38.460 0.097 0.000 0.975 144 Y HN 0.102 nan 8.280 nan 0.000 0.498 145 D N 0.189 120.606 120.400 0.027 0.000 2.123 145 D HA -0.218 4.422 4.640 -0.000 0.000 0.196 145 D C 2.118 178.299 176.300 -0.198 0.000 0.992 145 D CA 1.665 55.608 54.000 -0.095 0.000 0.833 145 D CB -0.402 40.393 40.800 -0.008 0.000 0.954 145 D HN 0.428 nan 8.370 nan 0.000 0.455 146 K N 1.108 121.415 120.400 -0.156 0.000 2.063 146 K HA -0.167 4.153 4.320 -0.000 0.000 0.208 146 K C 1.853 178.295 176.600 -0.264 0.000 1.048 146 K CA 1.206 57.389 56.287 -0.174 0.000 0.928 146 K CB 0.114 32.535 32.500 -0.131 0.000 0.713 146 K HN -0.011 nan 8.250 nan 0.000 0.442 147 K N 0.193 120.377 120.400 -0.359 0.000 2.103 147 K HA -0.060 4.260 4.320 -0.000 0.000 0.204 147 K C 2.018 178.287 176.600 -0.552 0.000 1.052 147 K CA 1.099 57.071 56.287 -0.525 0.000 0.945 147 K CB 0.093 32.061 32.500 -0.888 0.000 0.722 147 K HN 0.009 nan 8.250 nan 0.000 0.443 148 V N 1.896 121.450 119.914 -0.600 0.000 2.427 148 V HA -0.214 3.906 4.120 -0.000 0.000 0.248 148 V C 2.184 177.931 176.094 -0.578 0.000 1.051 148 V CA 1.455 63.294 62.300 -0.768 0.000 1.048 148 V CB -0.362 30.853 31.823 -1.013 0.000 0.666 148 V HN 0.270 nan 8.190 nan 0.000 0.456 149 L N -0.877 120.108 121.223 -0.396 0.000 2.046 149 L HA -0.178 4.162 4.340 -0.000 0.000 0.208 149 L C 2.401 179.156 176.870 -0.190 0.000 1.077 149 L CA 1.468 56.159 54.840 -0.249 0.000 0.747 149 L CB -0.462 41.491 42.059 -0.177 0.000 0.896 149 L HN 0.301 nan 8.230 nan 0.000 0.432 150 L N -0.647 120.449 121.223 -0.213 0.000 2.027 150 L HA -0.250 4.090 4.340 -0.000 0.000 0.206 150 L C 2.710 179.494 176.870 -0.143 0.000 1.074 150 L CA 1.354 56.093 54.840 -0.168 0.000 0.745 150 L CB -0.448 41.496 42.059 -0.191 0.000 0.898 150 L HN 0.368 nan 8.230 nan 0.000 0.433 151 Q N -0.007 119.680 119.800 -0.188 0.000 2.170 151 Q HA -0.225 4.115 4.340 -0.000 0.000 0.203 151 Q C 2.193 178.277 176.000 0.140 0.000 0.976 151 Q CA 1.649 57.408 55.803 -0.074 0.000 0.858 151 Q CB -0.039 28.576 28.738 -0.205 0.000 0.907 151 Q HN 0.514 nan 8.270 nan 0.000 0.433 152 A N 0.917 123.769 122.820 0.054 0.000 1.933 152 A HA -0.182 4.138 4.320 -0.000 0.000 0.218 152 A C 1.889 179.546 177.584 0.122 0.000 1.175 152 A CA 1.536 53.698 52.037 0.208 0.000 0.628 152 A CB -0.278 18.776 19.000 0.089 0.000 0.814 152 A HN 0.339 nan 8.150 nan 0.000 0.444 153 K N -0.574 119.841 120.400 0.025 0.000 2.103 153 K HA -0.160 4.160 4.320 -0.000 0.000 0.204 153 K C 2.329 178.909 176.600 -0.033 0.000 1.052 153 K CA 1.295 57.577 56.287 -0.008 0.000 0.945 153 K CB -0.161 32.316 32.500 -0.039 0.000 0.722 153 K HN 0.741 nan 8.250 nan 0.000 0.443 154 Q N 0.311 120.071 119.800 -0.067 0.000 2.181 154 Q HA -0.180 4.160 4.340 -0.000 0.000 0.205 154 Q C 0.561 176.376 176.000 -0.308 0.000 0.980 154 Q CA 1.577 57.254 55.803 -0.211 0.000 0.862 154 Q CB 0.043 28.604 28.738 -0.295 0.000 0.905 154 Q HN 0.436 nan 8.270 nan 0.000 0.429 155 Y N 0.665 120.987 120.300 0.037 0.000 2.658 155 Y HA 0.245 4.795 4.550 0.000 0.000 0.276 155 Y C 0.403 176.244 175.900 -0.098 0.000 1.167 155 Y CA -0.345 57.743 58.100 -0.019 0.000 1.230 155 Y CB 0.784 39.214 38.460 -0.049 0.000 1.144 155 Y HN 0.144 nan 8.280 nan 0.000 0.529 156 S N 0.000 115.722 115.700 0.036 0.000 2.498 156 S HA 0.000 4.470 4.470 -0.000 0.000 0.327 156 S CA 0.000 58.207 58.200 0.012 0.000 1.107 156 S CB 0.000 63.210 63.200 0.016 0.000 0.593 156 S HN 0.000 nan 8.310 nan 0.000 0.517