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 2wdk_1_G DATA FIRST_RESID 2 DATA SEQUENCE ARRRRAEVRQ LQPDLVYGDV LVTAFINKIM RDGKKNLAAR IFYDACKIIQ DATA SEQUENCE EKTGQEPLKV FKQAVENVKP RMEVRSRRVG GANYQVPMEV SPRRQQSLAL DATA SEQUENCE RWLVQAANQR PERRAAVRIA HELMDAAEGK GGAVKKKEDV ERMAEANRAY DATA SEQUENCE AHYRW 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 A HA 0.000 nan 4.320 nan 0.000 0.244 2 A C 0.000 177.586 177.584 0.003 0.000 1.274 2 A CA 0.000 52.037 52.037 -0.000 0.000 0.836 2 A CB 0.000 18.997 19.000 -0.005 0.000 0.831 3 R N 0.700 121.202 120.500 0.003 0.000 2.373 3 R HA 0.247 4.587 4.340 0.000 0.000 0.221 3 R C 1.292 177.594 176.300 0.003 0.000 0.893 3 R CA 0.677 56.781 56.100 0.006 0.000 1.049 3 R CB 0.219 30.524 30.300 0.007 0.000 1.119 3 R HN 0.812 nan 8.270 nan 0.000 0.535 4 R N -0.603 119.897 120.500 0.000 0.000 1.889 4 R HA 0.294 4.634 4.340 0.000 0.000 0.134 4 R C -0.120 176.177 176.300 -0.004 0.000 2.065 4 R CA -0.448 55.651 56.100 -0.001 0.000 1.705 4 R CB -0.185 30.114 30.300 -0.002 0.000 1.387 4 R HN -0.184 nan 8.270 nan 0.000 0.484 5 R N 1.972 122.469 120.500 -0.005 0.000 2.623 5 R HA 0.073 4.413 4.340 0.000 0.000 0.271 5 R C 0.544 176.838 176.300 -0.010 0.000 1.043 5 R CA 0.256 56.351 56.100 -0.008 0.000 1.083 5 R CB 0.200 30.495 30.300 -0.007 0.000 0.974 5 R HN 0.207 nan 8.270 nan 0.000 0.436 6 R N 2.503 122.995 120.500 -0.013 0.000 2.526 6 R HA 0.101 4.441 4.340 0.000 0.000 0.223 6 R C -0.598 175.691 176.300 -0.017 0.000 1.250 6 R CA 0.579 56.668 56.100 -0.018 0.000 1.227 6 R CB -0.606 29.680 30.300 -0.022 0.000 1.109 6 R HN 0.791 nan 8.270 nan 0.000 0.499 7 A N 1.649 124.461 122.820 -0.014 0.000 1.419 7 A HA -0.222 4.098 4.320 0.000 0.000 0.214 7 A C -0.390 177.185 177.584 -0.015 0.000 1.169 7 A CA 0.840 52.870 52.037 -0.013 0.000 0.856 7 A CB -0.609 18.383 19.000 -0.013 0.000 1.028 7 A HN 0.689 nan 8.150 nan 0.000 0.167 8 E N 1.387 121.580 120.200 -0.013 0.000 2.417 8 E HA 0.269 4.619 4.350 0.000 0.000 0.261 8 E C 0.395 176.986 176.600 -0.014 0.000 1.000 8 E CA -0.244 56.148 56.400 -0.013 0.000 0.919 8 E CB 0.619 30.313 29.700 -0.010 0.000 0.955 8 E HN 0.543 nan 8.360 nan 0.000 0.455 9 V N 4.756 124.660 119.914 -0.015 0.000 2.509 9 V HA -0.080 4.040 4.120 0.000 0.000 0.297 9 V C 1.021 177.107 176.094 -0.014 0.000 1.014 9 V CA 0.352 62.642 62.300 -0.017 0.000 1.127 9 V CB -0.015 31.797 31.823 -0.018 0.000 0.925 9 V HN 0.661 nan 8.190 nan 0.000 0.480 10 R N 3.597 124.088 120.500 -0.014 0.000 2.758 10 R HA 0.059 4.399 4.340 0.000 0.000 0.263 10 R C -0.032 176.261 176.300 -0.011 0.000 1.010 10 R CA -0.080 56.012 56.100 -0.012 0.000 1.114 10 R CB 0.331 30.622 30.300 -0.014 0.000 0.985 10 R HN 0.749 nan 8.270 nan 0.000 0.439 11 Q N 2.702 122.497 119.800 -0.008 0.000 2.312 11 Q HA 0.372 4.712 4.340 0.000 0.000 0.263 11 Q C -1.256 174.741 176.000 -0.004 0.000 0.995 11 Q CA -0.502 55.298 55.803 -0.005 0.000 0.853 11 Q CB 1.630 30.366 28.738 -0.003 0.000 1.300 11 Q HN 0.582 nan 8.270 nan 0.000 0.448 12 L N 2.209 123.430 121.223 -0.003 0.000 2.379 12 L HA 0.463 4.803 4.340 0.000 0.000 0.269 12 L C 0.088 176.960 176.870 0.004 0.000 1.084 12 L CA -0.647 54.192 54.840 -0.002 0.000 0.802 12 L CB 1.509 43.566 42.059 -0.003 0.000 1.175 12 L HN 0.589 nan 8.230 nan 0.000 0.448 13 Q N 2.557 122.360 119.800 0.005 0.000 2.290 13 Q HA 0.352 4.692 4.340 0.000 0.000 0.259 13 Q C -2.300 173.711 176.000 0.018 0.000 0.941 13 Q CA -1.800 54.010 55.803 0.012 0.000 0.912 13 Q CB 1.735 30.479 28.738 0.011 0.000 1.244 13 Q HN 0.278 nan 8.270 nan 0.000 0.441 14 P HA -0.127 nan 4.420 nan 0.000 0.270 14 P C -0.653 176.679 177.300 0.052 0.000 1.216 14 P CA 0.008 63.130 63.100 0.037 0.000 0.788 14 P CB 0.497 32.219 31.700 0.038 0.000 0.883 15 D N 0.003 120.449 120.400 0.078 0.000 2.352 15 D HA 0.010 4.650 4.640 0.000 0.000 0.238 15 D C 0.573 176.944 176.300 0.118 0.000 1.286 15 D CA 0.332 54.408 54.000 0.127 0.000 0.923 15 D CB 0.319 41.243 40.800 0.207 0.000 1.146 15 D HN 0.194 nan 8.370 nan 0.000 0.471 16 L N 1.000 122.312 121.223 0.149 0.000 2.857 16 L HA 0.191 4.531 4.340 0.000 0.000 0.249 16 L C 0.707 177.613 176.870 0.059 0.000 1.172 16 L CA -0.285 54.611 54.840 0.093 0.000 0.980 16 L CB 0.498 42.614 42.059 0.095 0.000 1.299 16 L HN 0.192 nan 8.230 nan 0.000 0.535 17 V N -2.519 117.455 119.914 0.100 0.000 3.629 17 V HA 0.017 4.137 4.120 0.000 0.000 0.194 17 V C 0.836 176.891 176.094 -0.066 0.000 1.343 17 V CA 0.189 62.470 62.300 -0.032 0.000 1.292 17 V CB 0.116 31.883 31.823 -0.093 0.000 1.287 17 V HN 0.089 nan 8.190 nan 0.000 0.554 18 Y N 1.783 122.111 120.300 0.045 0.000 2.457 18 Y HA 0.562 5.112 4.550 0.000 0.000 0.263 18 Y C 1.647 177.567 175.900 0.034 0.000 1.164 18 Y CA -0.090 58.033 58.100 0.038 0.000 1.274 18 Y CB -0.373 38.124 38.460 0.062 0.000 1.097 18 Y HN 0.375 nan 8.280 nan 0.000 0.523 19 G N 2.252 111.159 108.800 0.178 0.000 2.172 19 G HA2 -0.225 3.735 3.960 0.000 0.000 0.244 19 G HA3 -0.225 3.735 3.960 0.000 0.000 0.244 19 G C -0.604 174.355 174.900 0.099 0.000 0.743 19 G CA 0.948 46.114 45.100 0.109 0.000 1.146 19 G HN 0.389 nan 8.290 nan 0.000 0.327 20 D N 0.726 121.178 120.400 0.087 0.000 2.795 20 D HA 0.164 4.804 4.640 0.000 0.000 0.206 20 D C 1.366 177.684 176.300 0.030 0.000 1.278 20 D CA 0.064 54.098 54.000 0.057 0.000 0.839 20 D CB 1.293 42.131 40.800 0.063 0.000 1.700 20 D HN 0.648 nan 8.370 nan 0.000 0.549 21 V N 2.718 122.649 119.914 0.028 0.000 2.380 21 V HA -0.214 3.906 4.120 0.000 0.000 0.251 21 V C 2.340 178.446 176.094 0.020 0.000 1.063 21 V CA 1.644 63.956 62.300 0.019 0.000 1.055 21 V CB -0.888 30.947 31.823 0.020 0.000 0.657 21 V HN 0.567 nan 8.190 nan 0.000 0.455 22 L N 0.345 121.594 121.223 0.044 0.000 2.191 22 L HA -0.054 4.286 4.340 0.000 0.000 0.212 22 L C 2.364 179.266 176.870 0.053 0.000 1.103 22 L CA 1.995 56.897 54.840 0.103 0.000 0.769 22 L CB -0.459 41.705 42.059 0.175 0.000 0.908 22 L HN 0.240 nan 8.230 nan 0.000 0.438 23 V N -0.818 119.023 119.914 -0.122 0.000 2.379 23 V HA -0.226 3.894 4.120 0.000 0.000 0.245 23 V C 2.588 178.491 176.094 -0.318 0.000 1.044 23 V CA 1.958 64.025 62.300 -0.388 0.000 1.036 23 V CB -1.515 30.173 31.823 -0.226 0.000 0.664 23 V HN 0.706 nan 8.190 nan 0.000 0.453 24 T N -0.699 113.774 114.554 -0.134 0.000 2.770 24 T HA -0.050 4.300 4.350 0.000 0.000 0.263 24 T C 2.063 176.711 174.700 -0.087 0.000 1.039 24 T CA 1.255 63.290 62.100 -0.108 0.000 1.142 24 T CB -0.596 68.248 68.868 -0.040 0.000 0.868 24 T HN 0.450 nan 8.240 nan 0.000 0.435 25 A N 1.567 124.372 122.820 -0.025 0.000 1.896 25 A HA -0.112 4.208 4.320 0.000 0.000 0.220 25 A C 2.075 179.670 177.584 0.018 0.000 1.206 25 A CA 2.064 54.105 52.037 0.006 0.000 0.647 25 A CB -1.408 17.621 19.000 0.048 0.000 0.828 25 A HN 0.515 nan 8.150 nan 0.000 0.455 26 F N 0.560 120.449 119.950 -0.102 0.000 2.134 26 F HA -0.134 4.393 4.527 0.000 0.000 0.299 26 F C 2.019 177.697 175.800 -0.203 0.000 1.097 26 F CA 1.592 59.530 58.000 -0.103 0.000 1.264 26 F CB -0.207 38.791 39.000 -0.004 0.000 1.001 26 F HN 0.206 nan 8.300 nan 0.000 0.479 27 I N 0.231 120.618 120.570 -0.306 0.000 2.394 27 I HA -0.310 3.860 4.170 0.000 0.000 0.251 27 I C 1.907 177.872 176.117 -0.254 0.000 1.136 27 I CA 0.990 62.078 61.300 -0.353 0.000 1.425 27 I CB -0.692 37.128 38.000 -0.301 0.000 1.079 27 I HN 0.213 nan 8.210 nan 0.000 0.425 28 N N 1.257 119.847 118.700 -0.183 0.000 2.166 28 N HA -0.145 4.595 4.740 0.000 0.000 0.186 28 N C 1.714 177.132 175.510 -0.153 0.000 1.019 28 N CA 1.078 54.048 53.050 -0.134 0.000 0.856 28 N CB -0.173 38.260 38.487 -0.090 0.000 0.993 28 N HN 0.341 nan 8.380 nan 0.000 0.426 29 K N 1.015 121.294 120.400 -0.202 0.000 2.155 29 K HA 0.055 4.375 4.320 0.000 0.000 0.203 29 K C 1.882 178.342 176.600 -0.234 0.000 1.052 29 K CA 0.368 56.534 56.287 -0.201 0.000 0.948 29 K CB -0.126 32.245 32.500 -0.214 0.000 0.728 29 K HN 0.231 nan 8.250 nan 0.000 0.448 30 I N 0.785 121.157 120.570 -0.331 0.000 2.676 30 I HA -0.046 4.124 4.170 0.000 0.000 0.259 30 I C 1.449 177.471 176.117 -0.159 0.000 1.194 30 I CA 0.264 61.397 61.300 -0.278 0.000 1.473 30 I CB -0.860 36.942 38.000 -0.330 0.000 1.096 30 I HN 0.176 nan 8.210 nan 0.000 0.443 31 M N 2.462 121.976 119.600 -0.144 0.000 2.246 31 M HA 0.114 4.594 4.480 0.000 0.000 0.350 31 M C -0.258 176.001 176.300 -0.068 0.000 1.406 31 M CA 0.528 55.773 55.300 -0.092 0.000 1.089 31 M CB 0.367 32.916 32.600 -0.085 0.000 1.782 31 M HN 0.036 nan 8.290 nan 0.000 0.457 32 R N 3.867 124.337 120.500 -0.050 0.000 2.534 32 R HA 0.280 4.620 4.340 0.000 0.000 0.301 32 R C -0.539 175.745 176.300 -0.027 0.000 0.961 32 R CA -0.699 55.379 56.100 -0.036 0.000 0.871 32 R CB 1.212 31.494 30.300 -0.030 0.000 1.170 32 R HN 0.850 nan 8.270 nan 0.000 0.446 33 D N 1.549 121.936 120.400 -0.023 0.000 3.012 33 D HA -0.195 4.445 4.640 0.000 0.000 0.222 33 D C 0.790 177.079 176.300 -0.017 0.000 1.167 33 D CA 1.667 55.656 54.000 -0.017 0.000 0.854 33 D CB -0.935 39.857 40.800 -0.013 0.000 1.107 33 D HN 1.101 nan 8.370 nan 0.000 0.421 34 G N 0.233 109.019 108.800 -0.022 0.000 2.166 34 G HA2 -0.414 3.546 3.960 0.000 0.000 0.260 34 G HA3 -0.414 3.546 3.960 0.000 0.000 0.260 34 G C 0.506 175.395 174.900 -0.018 0.000 0.986 34 G CA 0.795 45.882 45.100 -0.021 0.000 0.683 34 G HN 0.490 nan 8.290 nan 0.000 0.527 35 K N 0.456 120.846 120.400 -0.017 0.000 3.358 35 K HA 0.193 4.513 4.320 0.000 0.000 0.297 35 K C 1.837 178.428 176.600 -0.014 0.000 1.064 35 K CA 0.407 56.687 56.287 -0.012 0.000 1.144 35 K CB 0.114 32.608 32.500 -0.010 0.000 1.289 35 K HN 0.455 nan 8.250 nan 0.000 0.372 36 K N 1.509 121.899 120.400 -0.017 0.000 2.207 36 K HA -0.325 3.995 4.320 0.000 0.000 0.208 36 K C 1.835 178.432 176.600 -0.006 0.000 1.046 36 K CA 1.640 57.915 56.287 -0.020 0.000 0.929 36 K CB -0.024 32.466 32.500 -0.016 0.000 0.720 36 K HN 0.291 nan 8.250 nan 0.000 0.463 37 N N 0.933 119.638 118.700 0.008 0.000 2.120 37 N HA -0.189 4.551 4.740 0.000 0.000 0.188 37 N C 1.840 177.367 175.510 0.028 0.000 1.024 37 N CA 1.256 54.322 53.050 0.027 0.000 0.852 37 N CB -0.140 38.364 38.487 0.028 0.000 1.003 37 N HN 0.225 nan 8.380 nan 0.000 0.424 38 L N 1.472 122.703 121.223 0.013 0.000 2.046 38 L HA -0.002 4.338 4.340 0.000 0.000 0.208 38 L C 2.354 179.225 176.870 0.002 0.000 1.077 38 L CA 1.954 56.801 54.840 0.011 0.000 0.747 38 L CB -1.138 40.922 42.059 0.002 0.000 0.896 38 L HN 0.196 nan 8.230 nan 0.000 0.432 39 A N -0.731 122.076 122.820 -0.022 0.000 2.019 39 A HA -0.076 4.244 4.320 0.000 0.000 0.219 39 A C 2.383 179.934 177.584 -0.055 0.000 1.164 39 A CA 1.684 53.690 52.037 -0.052 0.000 0.644 39 A CB -0.984 17.963 19.000 -0.090 0.000 0.805 39 A HN 0.594 nan 8.150 nan 0.000 0.449 40 A N 0.043 122.843 122.820 -0.033 0.000 1.825 40 A HA -0.114 4.206 4.320 0.000 0.000 0.214 40 A C 2.178 179.741 177.584 -0.034 0.000 1.206 40 A CA 1.402 53.405 52.037 -0.058 0.000 0.609 40 A CB -0.616 18.438 19.000 0.090 0.000 0.851 40 A HN 0.507 nan 8.150 nan 0.000 0.445 41 R N -0.407 120.157 120.500 0.107 0.000 2.143 41 R HA -0.230 4.110 4.340 0.000 0.000 0.239 41 R C 2.062 178.422 176.300 0.100 0.000 1.126 41 R CA 2.093 58.285 56.100 0.154 0.000 0.927 41 R CB -0.985 29.377 30.300 0.102 0.000 0.860 41 R HN 0.616 nan 8.270 nan 0.000 0.433 42 I N 0.020 120.624 120.570 0.057 0.000 2.103 42 I HA -0.398 3.772 4.170 0.000 0.000 0.241 42 I C 2.409 178.576 176.117 0.084 0.000 1.036 42 I CA 1.831 63.165 61.300 0.056 0.000 1.300 42 I CB -0.561 37.463 38.000 0.039 0.000 1.010 42 I HN 0.152 nan 8.210 nan 0.000 0.406 43 F N 1.329 121.204 119.950 -0.124 0.000 2.043 43 F HA -0.301 4.226 4.527 0.000 0.000 0.297 43 F C 2.500 178.257 175.800 -0.072 0.000 1.121 43 F CA 1.610 59.530 58.000 -0.134 0.000 1.199 43 F CB -1.076 37.713 39.000 -0.352 0.000 0.968 43 F HN 0.030 nan 8.300 nan 0.000 0.478 44 Y N 0.426 120.666 120.300 -0.099 0.000 2.128 44 Y HA -0.273 4.277 4.550 0.000 0.000 0.284 44 Y C 2.408 178.230 175.900 -0.130 0.000 1.154 44 Y CA 0.710 58.695 58.100 -0.192 0.000 1.149 44 Y CB -0.699 37.759 38.460 -0.003 0.000 0.976 44 Y HN 0.053 nan 8.280 nan 0.000 0.505 45 D N 0.163 120.625 120.400 0.104 0.000 2.228 45 D HA -0.209 4.431 4.640 0.000 0.000 0.203 45 D C 1.992 178.294 176.300 0.003 0.000 0.988 45 D CA 1.316 55.346 54.000 0.050 0.000 0.864 45 D CB -0.356 40.471 40.800 0.046 0.000 0.928 45 D HN 0.432 nan 8.370 nan 0.000 0.469 46 A N -0.037 122.764 122.820 -0.032 0.000 1.903 46 A HA -0.078 4.242 4.320 0.000 0.000 0.213 46 A C 2.398 179.931 177.584 -0.085 0.000 1.185 46 A CA 0.686 52.695 52.037 -0.046 0.000 0.628 46 A CB -0.749 18.244 19.000 -0.011 0.000 0.830 46 A HN 0.343 nan 8.150 nan 0.000 0.446 47 C N 0.153 119.338 119.300 -0.190 0.000 2.403 47 C HA -0.129 4.331 4.460 0.000 0.000 0.279 47 C C 2.596 177.563 174.990 -0.040 0.000 1.269 47 C CA 1.471 60.386 59.018 -0.171 0.000 1.774 47 C CB -1.079 26.548 27.740 -0.190 0.000 1.993 47 C HN 0.570 nan 8.230 nan 0.000 0.496 48 K N 0.205 120.596 120.400 -0.016 0.000 2.228 48 K HA 0.053 4.373 4.320 0.000 0.000 0.202 48 K C 1.653 178.256 176.600 0.004 0.000 1.051 48 K CA 0.749 57.038 56.287 0.003 0.000 0.960 48 K CB -0.068 32.438 32.500 0.010 0.000 0.743 48 K HN 0.414 nan 8.250 nan 0.000 0.458 49 I N 1.450 122.018 120.570 -0.003 0.000 2.676 49 I HA -0.190 3.980 4.170 0.000 0.000 0.259 49 I C 2.030 178.164 176.117 0.029 0.000 1.194 49 I CA 0.956 62.260 61.300 0.007 0.000 1.473 49 I CB -0.720 37.272 38.000 -0.014 0.000 1.096 49 I HN 0.063 nan 8.210 nan 0.000 0.443 50 I N 0.570 121.152 120.570 0.020 0.000 2.130 50 I HA -0.202 3.968 4.170 0.000 0.000 0.234 50 I C 2.548 178.683 176.117 0.030 0.000 1.067 50 I CA 1.183 62.501 61.300 0.030 0.000 1.339 50 I CB -1.639 36.371 38.000 0.017 0.000 1.073 50 I HN 0.238 nan 8.210 nan 0.000 0.405 51 Q N 0.808 120.623 119.800 0.024 0.000 2.173 51 Q HA -0.228 4.112 4.340 0.000 0.000 0.208 51 Q C 2.015 178.028 176.000 0.021 0.000 0.989 51 Q CA 1.403 57.220 55.803 0.023 0.000 0.872 51 Q CB -0.299 28.450 28.738 0.018 0.000 0.909 51 Q HN 0.532 nan 8.270 nan 0.000 0.420 52 E N 1.017 121.231 120.200 0.022 0.000 1.998 52 E HA -0.080 4.270 4.350 0.000 0.000 0.195 52 E C 0.756 177.376 176.600 0.032 0.000 0.994 52 E CA 0.873 57.288 56.400 0.024 0.000 0.835 52 E CB -0.135 29.579 29.700 0.024 0.000 0.786 52 E HN 0.271 nan 8.360 nan 0.000 0.467 53 K N 1.119 121.547 120.400 0.046 0.000 3.216 53 K HA 0.101 4.421 4.320 0.000 0.000 0.277 53 K C -0.283 176.344 176.600 0.045 0.000 1.246 53 K CA 0.097 56.417 56.287 0.055 0.000 1.227 53 K CB -0.020 32.537 32.500 0.095 0.000 1.487 53 K HN 0.076 nan 8.250 nan 0.000 0.341 54 T N -2.107 112.466 114.554 0.033 0.000 3.153 54 T HA 0.015 4.365 4.350 0.000 0.000 0.375 54 T C -0.305 174.410 174.700 0.025 0.000 1.752 54 T CA -0.411 61.705 62.100 0.027 0.000 1.021 54 T CB -0.032 68.855 68.868 0.031 0.000 1.843 54 T HN 0.344 nan 8.240 nan 0.000 0.508 55 G N 2.999 111.812 108.800 0.022 0.000 3.562 55 G HA2 0.427 4.387 3.960 0.000 0.000 0.279 55 G HA3 0.427 4.387 3.960 0.000 0.000 0.279 55 G C 0.113 175.027 174.900 0.025 0.000 1.314 55 G CA -0.198 44.914 45.100 0.020 0.000 1.189 55 G HN 0.587 nan 8.290 nan 0.000 0.562 56 Q N 1.102 120.920 119.800 0.030 0.000 2.257 56 Q HA 0.306 4.646 4.340 0.000 0.000 0.262 56 Q C -0.404 175.624 176.000 0.046 0.000 0.997 56 Q CA -0.718 55.107 55.803 0.037 0.000 0.873 56 Q CB 1.818 30.578 28.738 0.037 0.000 1.312 56 Q HN 0.483 nan 8.270 nan 0.000 0.450 57 E N 1.491 121.727 120.200 0.060 0.000 2.115 57 E HA 0.236 4.586 4.350 0.000 0.000 0.282 57 E C -2.228 174.433 176.600 0.100 0.000 0.987 57 E CA -1.959 54.495 56.400 0.090 0.000 0.797 57 E CB 1.242 31.002 29.700 0.101 0.000 1.086 57 E HN 0.130 nan 8.360 nan 0.000 0.397 58 P HA -0.254 nan 4.420 nan 0.000 0.219 58 P C 1.502 178.799 177.300 -0.006 0.000 1.158 58 P CA 1.125 64.221 63.100 -0.007 0.000 0.895 58 P CB 0.088 31.699 31.700 -0.148 0.000 0.792 59 L N -1.296 119.957 121.223 0.050 0.000 2.270 59 L HA -0.203 4.137 4.340 0.000 0.000 0.217 59 L C 1.965 178.905 176.870 0.117 0.000 1.107 59 L CA 2.025 56.913 54.840 0.081 0.000 0.772 59 L CB -0.754 41.490 42.059 0.310 0.000 0.902 59 L HN -0.134 nan 8.230 nan 0.000 0.439 60 K N -1.477 118.990 120.400 0.111 0.000 2.161 60 K HA 0.083 4.403 4.320 0.000 0.000 0.205 60 K C 1.767 178.425 176.600 0.097 0.000 1.035 60 K CA 1.562 57.908 56.287 0.098 0.000 0.970 60 K CB -0.686 31.858 32.500 0.075 0.000 0.866 60 K HN 0.067 nan 8.250 nan 0.000 0.461 61 V N 2.005 121.971 119.914 0.086 0.000 2.220 61 V HA -0.290 3.830 4.120 0.000 0.000 0.250 61 V C 2.211 178.355 176.094 0.084 0.000 1.053 61 V CA 2.499 64.841 62.300 0.070 0.000 1.019 61 V CB -0.880 30.982 31.823 0.064 0.000 0.646 61 V HN 0.418 nan 8.190 nan 0.000 0.455 62 F N 2.066 121.978 119.950 -0.063 0.000 2.085 62 F HA -0.393 4.134 4.527 0.000 0.000 0.299 62 F C 2.551 178.294 175.800 -0.095 0.000 1.096 62 F CA 2.793 60.727 58.000 -0.110 0.000 1.227 62 F CB -0.355 38.580 39.000 -0.109 0.000 0.983 62 F HN 0.184 nan 8.300 nan 0.000 0.482 63 K N 0.450 121.020 120.400 0.283 0.000 2.127 63 K HA -0.296 4.024 4.320 0.000 0.000 0.208 63 K C 1.947 178.534 176.600 -0.022 0.000 1.047 63 K CA 2.165 58.541 56.287 0.149 0.000 0.927 63 K CB -0.635 31.956 32.500 0.151 0.000 0.716 63 K HN 0.463 nan 8.250 nan 0.000 0.450 64 Q N -0.652 119.132 119.800 -0.026 0.000 2.204 64 Q HA 0.297 4.637 4.340 0.000 0.000 0.198 64 Q C 1.907 177.851 176.000 -0.093 0.000 0.946 64 Q CA 1.346 57.123 55.803 -0.043 0.000 0.859 64 Q CB -0.230 28.501 28.738 -0.011 0.000 0.946 64 Q HN 0.389 nan 8.270 nan 0.000 0.474 65 A N -0.328 122.408 122.820 -0.140 0.000 1.917 65 A HA -0.175 4.145 4.320 0.000 0.000 0.219 65 A C 2.144 179.599 177.584 -0.215 0.000 1.182 65 A CA 1.865 53.803 52.037 -0.166 0.000 0.633 65 A CB -0.960 17.915 19.000 -0.208 0.000 0.819 65 A HN 0.258 nan 8.150 nan 0.000 0.448 66 V N -0.029 119.661 119.914 -0.373 0.000 2.490 66 V HA -0.223 3.897 4.120 0.000 0.000 0.250 66 V C 2.542 178.546 176.094 -0.151 0.000 1.061 66 V CA 2.359 64.458 62.300 -0.335 0.000 1.064 66 V CB -0.730 30.810 31.823 -0.473 0.000 0.670 66 V HN 0.708 nan 8.190 nan 0.000 0.461 67 E N 1.205 121.337 120.200 -0.114 0.000 2.046 67 E HA -0.131 4.219 4.350 0.000 0.000 0.190 67 E C 1.774 178.360 176.600 -0.022 0.000 0.982 67 E CA 1.138 57.507 56.400 -0.051 0.000 0.800 67 E CB -0.350 29.329 29.700 -0.036 0.000 0.756 67 E HN 0.555 nan 8.360 nan 0.000 0.449 68 N N -0.078 118.607 118.700 -0.024 0.000 2.567 68 N HA -0.038 4.702 4.740 0.000 0.000 0.195 68 N C 0.211 175.734 175.510 0.022 0.000 1.242 68 N CA 0.410 53.459 53.050 -0.003 0.000 0.884 68 N CB 0.827 39.308 38.487 -0.009 0.000 1.007 68 N HN 0.089 nan 8.380 nan 0.000 0.450 69 V N -0.539 119.397 119.914 0.037 0.000 3.398 69 V HA 0.099 4.219 4.120 0.000 0.000 0.298 69 V C 0.590 176.788 176.094 0.174 0.000 1.496 69 V CA -0.128 62.243 62.300 0.119 0.000 1.044 69 V CB 0.465 32.368 31.823 0.133 0.000 0.880 69 V HN 0.022 nan 8.190 nan 0.000 0.443 70 K N 3.962 124.412 120.400 0.084 0.000 2.336 70 K HA 0.183 4.503 4.320 0.000 0.000 0.290 70 K C -2.382 174.284 176.600 0.112 0.000 1.067 70 K CA -1.401 54.927 56.287 0.068 0.000 0.962 70 K CB 0.625 33.134 32.500 0.015 0.000 1.008 70 K HN 0.204 nan 8.250 nan 0.000 0.467 71 P HA 0.005 nan 4.420 nan 0.000 0.269 71 P C 0.070 177.434 177.300 0.107 0.000 1.263 71 P CA -0.055 63.165 63.100 0.199 0.000 0.813 71 P CB 1.149 33.067 31.700 0.364 0.000 0.868 72 R N 4.672 125.219 120.500 0.078 0.000 2.103 72 R HA -0.028 4.312 4.340 0.000 0.000 0.242 72 R C 0.657 176.989 176.300 0.054 0.000 1.142 72 R CA 1.819 57.950 56.100 0.052 0.000 0.960 72 R CB -0.246 30.079 30.300 0.041 0.000 0.858 72 R HN 0.494 nan 8.270 nan 0.000 0.439 73 M N -0.763 118.879 119.600 0.069 0.000 2.465 73 M HA 0.255 4.735 4.480 0.000 0.000 0.284 73 M C -1.393 174.962 176.300 0.092 0.000 1.212 73 M CA -0.769 54.574 55.300 0.070 0.000 0.910 73 M CB 3.071 35.706 32.600 0.058 0.000 1.725 73 M HN 0.164 nan 8.290 nan 0.000 0.477 74 E N 0.541 120.798 120.200 0.096 0.000 2.445 74 E HA 0.763 5.113 4.350 0.000 0.000 0.273 74 E C -1.342 175.321 176.600 0.105 0.000 0.961 74 E CA -1.133 55.334 56.400 0.112 0.000 0.807 74 E CB 1.995 31.779 29.700 0.141 0.000 1.362 74 E HN 0.440 nan 8.360 nan 0.000 0.453 75 V N -0.878 119.099 119.914 0.104 0.000 2.370 75 V HA 0.619 4.739 4.120 0.000 0.000 0.283 75 V C -0.473 175.687 176.094 0.111 0.000 1.023 75 V CA -0.864 61.497 62.300 0.101 0.000 0.857 75 V CB 0.792 32.659 31.823 0.073 0.000 0.985 75 V HN 0.595 nan 8.190 nan 0.000 0.443 76 R N 2.933 123.519 120.500 0.143 0.000 2.338 76 R HA 0.518 4.858 4.340 0.000 0.000 0.317 76 R C 0.043 176.415 176.300 0.121 0.000 0.968 76 R CA -0.344 55.854 56.100 0.163 0.000 0.849 76 R CB 1.906 32.365 30.300 0.266 0.000 1.128 76 R HN 0.828 nan 8.270 nan 0.000 0.448 77 S N 2.574 118.312 115.700 0.063 0.000 2.465 77 S HA 0.162 4.632 4.470 0.000 0.000 0.280 77 S C -0.100 174.455 174.600 -0.075 0.000 1.232 77 S CA -0.293 57.905 58.200 -0.002 0.000 1.066 77 S CB 0.128 63.322 63.200 -0.011 0.000 0.929 77 S HN 0.398 nan 8.310 nan 0.000 0.494 78 R N 2.969 123.379 120.500 -0.150 0.000 2.856 78 R HA 0.579 4.919 4.340 0.000 0.000 0.258 78 R C -0.714 175.417 176.300 -0.282 0.000 1.066 78 R CA -0.782 55.112 56.100 -0.343 0.000 1.045 78 R CB 0.724 30.678 30.300 -0.577 0.000 1.178 78 R HN 0.506 nan 8.270 nan 0.000 0.499 79 R N 0.928 121.222 120.500 -0.344 0.000 2.732 79 R HA 0.437 4.777 4.340 0.000 0.000 0.278 79 R C -0.282 175.830 176.300 -0.313 0.000 0.976 79 R CA -0.132 55.794 56.100 -0.290 0.000 0.963 79 R CB 1.712 31.870 30.300 -0.237 0.000 1.150 79 R HN 0.587 nan 8.270 nan 0.000 0.478 80 V N -1.969 117.758 119.914 -0.311 0.000 3.443 80 V HA 0.418 4.538 4.120 0.000 0.000 0.277 80 V C 0.515 176.467 176.094 -0.237 0.000 1.648 80 V CA 0.275 62.396 62.300 -0.298 0.000 1.058 80 V CB 0.052 31.671 31.823 -0.340 0.000 0.877 80 V HN 0.947 nan 8.190 nan 0.000 0.417 81 G N -0.281 108.376 108.800 -0.237 0.000 2.692 81 G HA2 0.399 4.359 3.960 0.000 0.000 0.686 81 G HA3 0.399 4.359 3.960 0.000 0.000 0.686 81 G C 0.910 175.697 174.900 -0.189 0.000 1.243 81 G CA 0.177 45.172 45.100 -0.175 0.000 0.782 81 G HN 1.942 nan 8.290 nan 0.000 0.625 82 G N -0.551 108.168 108.800 -0.135 0.000 2.451 82 G HA2 0.286 4.246 3.960 0.000 0.000 0.253 82 G HA3 0.286 4.246 3.960 0.000 0.000 0.253 82 G C 1.050 175.863 174.900 -0.145 0.000 1.033 82 G CA 1.902 46.936 45.100 -0.109 0.000 0.633 82 G HN 2.960 nan 8.290 nan 0.000 0.537 83 A N -0.915 121.739 122.820 -0.277 0.000 2.577 83 A HA 0.647 4.967 4.320 0.000 0.000 0.297 83 A C -0.713 176.582 177.584 -0.481 0.000 1.060 83 A CA -0.232 51.595 52.037 -0.351 0.000 0.697 83 A CB 0.766 19.528 19.000 -0.395 0.000 1.281 83 A HN 0.328 nan 8.150 nan 0.000 0.402 84 N N 2.202 120.734 118.700 -0.280 0.000 3.234 84 N HA 0.209 4.949 4.740 0.000 0.000 0.272 84 N C -0.724 174.714 175.510 -0.120 0.000 1.254 84 N CA 0.206 53.128 53.050 -0.214 0.000 1.087 84 N CB -0.004 38.408 38.487 -0.125 0.000 1.356 84 N HN 0.687 nan 8.380 nan 0.000 0.511 85 Y N 0.737 120.947 120.300 -0.150 0.000 2.709 85 Y HA -0.111 4.439 4.550 0.000 0.000 0.348 85 Y C 1.219 176.974 175.900 -0.242 0.000 1.267 85 Y CA -0.156 57.777 58.100 -0.280 0.000 1.486 85 Y CB 0.687 39.009 38.460 -0.230 0.000 1.356 85 Y HN 0.148 nan 8.280 nan 0.000 0.639 86 Q N 1.896 121.612 119.800 -0.139 0.000 2.644 86 Q HA 0.264 4.604 4.340 0.000 0.000 0.245 86 Q C -1.036 174.943 176.000 -0.034 0.000 1.064 86 Q CA -0.526 55.236 55.803 -0.068 0.000 0.860 86 Q CB 1.094 29.797 28.738 -0.059 0.000 1.145 86 Q HN 0.382 nan 8.270 nan 0.000 0.515 87 V N 4.202 124.145 119.914 0.048 0.000 2.673 87 V HA 0.098 4.218 4.120 0.000 0.000 0.303 87 V C -1.724 174.458 176.094 0.146 0.000 1.046 87 V CA -0.583 61.797 62.300 0.134 0.000 1.126 87 V CB 0.223 32.176 31.823 0.216 0.000 0.934 87 V HN 0.530 nan 8.190 nan 0.000 0.487 88 P HA 0.651 nan 4.420 nan 0.000 0.296 88 P C -1.074 176.305 177.300 0.131 0.000 1.310 88 P CA -0.693 62.481 63.100 0.125 0.000 0.900 88 P CB 2.018 33.781 31.700 0.104 0.000 1.111 89 M N -1.375 118.292 119.600 0.110 0.000 2.895 89 M HA 0.446 4.926 4.480 0.000 0.000 0.271 89 M C -1.043 175.293 176.300 0.061 0.000 1.174 89 M CA -0.963 54.390 55.300 0.088 0.000 0.816 89 M CB 1.629 34.288 32.600 0.097 0.000 1.647 89 M HN 0.070 nan 8.290 nan 0.000 0.506 90 E N 0.852 121.075 120.200 0.038 0.000 2.422 90 E HA 0.373 4.723 4.350 0.000 0.000 0.260 90 E C -0.929 175.679 176.600 0.014 0.000 1.108 90 E CA -0.383 56.032 56.400 0.024 0.000 0.943 90 E CB 1.011 30.718 29.700 0.011 0.000 0.961 90 E HN 0.387 nan 8.360 nan 0.000 0.443 91 V N 2.025 121.946 119.914 0.012 0.000 2.357 91 V HA 0.091 4.211 4.120 0.000 0.000 0.284 91 V C 0.189 176.272 176.094 -0.019 0.000 1.018 91 V CA -0.735 61.564 62.300 -0.002 0.000 0.841 91 V CB 1.438 33.267 31.823 0.008 0.000 0.991 91 V HN 0.683 nan 8.190 nan 0.000 0.437 92 S N 7.766 123.446 115.700 -0.033 0.000 2.573 92 S HA 0.062 4.532 4.470 0.000 0.000 0.297 92 S C -0.436 174.142 174.600 -0.037 0.000 1.280 92 S CA -0.393 57.785 58.200 -0.038 0.000 1.061 92 S CB 0.749 63.920 63.200 -0.048 0.000 0.812 92 S HN 0.714 nan 8.310 nan 0.000 0.500 93 P HA -0.211 nan 4.420 nan 0.000 0.217 93 P C 1.252 178.527 177.300 -0.040 0.000 1.151 93 P CA 1.390 64.473 63.100 -0.029 0.000 0.849 93 P CB 0.056 31.744 31.700 -0.021 0.000 0.787 94 R N -0.226 120.249 120.500 -0.041 0.000 2.103 94 R HA -0.152 4.188 4.340 0.000 0.000 0.234 94 R C 2.824 179.083 176.300 -0.068 0.000 1.132 94 R CA 2.044 58.115 56.100 -0.047 0.000 0.925 94 R CB -0.703 29.571 30.300 -0.044 0.000 0.842 94 R HN 0.101 nan 8.270 nan 0.000 0.430 95 R N 0.827 121.283 120.500 -0.073 0.000 2.091 95 R HA -0.224 4.116 4.340 0.000 0.000 0.238 95 R C 2.354 178.574 176.300 -0.135 0.000 1.136 95 R CA 1.980 58.020 56.100 -0.099 0.000 0.959 95 R CB -0.169 30.084 30.300 -0.078 0.000 0.856 95 R HN 0.280 nan 8.270 nan 0.000 0.437 96 Q N 0.032 119.774 119.800 -0.096 0.000 2.152 96 Q HA -0.282 4.058 4.340 0.000 0.000 0.206 96 Q C 2.088 178.015 176.000 -0.122 0.000 0.985 96 Q CA 2.185 57.931 55.803 -0.094 0.000 0.863 96 Q CB 0.035 28.747 28.738 -0.044 0.000 0.904 96 Q HN 0.490 nan 8.270 nan 0.000 0.422 97 Q N -0.917 118.821 119.800 -0.102 0.000 2.008 97 Q HA -0.109 4.231 4.340 0.000 0.000 0.196 97 Q C 2.111 178.030 176.000 -0.134 0.000 0.973 97 Q CA 1.510 57.257 55.803 -0.094 0.000 0.826 97 Q CB 0.029 28.734 28.738 -0.055 0.000 0.894 97 Q HN 0.312 nan 8.270 nan 0.000 0.439 98 S N 1.301 116.918 115.700 -0.138 0.000 2.381 98 S HA -0.239 4.231 4.470 0.000 0.000 0.230 98 S C 1.921 176.355 174.600 -0.277 0.000 1.052 98 S CA 1.644 59.748 58.200 -0.161 0.000 1.068 98 S CB -0.561 62.554 63.200 -0.143 0.000 0.918 98 S HN 0.325 nan 8.310 nan 0.000 0.448 99 L N 1.284 122.248 121.223 -0.432 0.000 1.955 99 L HA -0.187 4.154 4.340 0.000 0.000 0.213 99 L C 2.907 179.270 176.870 -0.845 0.000 1.072 99 L CA 1.372 55.676 54.840 -0.892 0.000 0.755 99 L CB -1.037 40.305 42.059 -1.194 0.000 0.888 99 L HN 0.352 nan 8.230 nan 0.000 0.432 100 A N 0.352 122.873 122.820 -0.498 0.000 1.881 100 A HA -0.276 4.044 4.320 0.000 0.000 0.219 100 A C 2.270 179.826 177.584 -0.046 0.000 1.215 100 A CA 2.282 54.247 52.037 -0.120 0.000 0.648 100 A CB -1.178 17.782 19.000 -0.065 0.000 0.832 100 A HN 0.385 nan 8.150 nan 0.000 0.455 101 L N -1.278 119.904 121.223 -0.069 0.000 1.978 101 L HA -0.300 4.040 4.340 0.000 0.000 0.218 101 L C 2.856 179.775 176.870 0.082 0.000 1.075 101 L CA 2.300 57.179 54.840 0.066 0.000 0.767 101 L CB -0.591 41.499 42.059 0.051 0.000 0.890 101 L HN 0.544 nan 8.230 nan 0.000 0.434 102 R N -0.570 119.889 120.500 -0.068 0.000 2.088 102 R HA -0.227 4.113 4.340 0.000 0.000 0.232 102 R C 2.321 178.675 176.300 0.091 0.000 1.136 102 R CA 2.215 58.278 56.100 -0.062 0.000 0.926 102 R CB -0.424 29.765 30.300 -0.185 0.000 0.837 102 R HN 0.316 nan 8.270 nan 0.000 0.429 103 W N 0.939 122.255 121.300 0.028 0.000 2.304 103 W HA -0.255 4.405 4.660 0.000 0.000 0.315 103 W C 2.138 178.686 176.519 0.048 0.000 1.233 103 W CA 0.595 57.956 57.345 0.027 0.000 1.261 103 W CB -1.133 28.337 29.460 0.017 0.000 1.150 103 W HN 0.227 nan 8.180 nan 0.000 0.494 104 L N -0.164 121.249 121.223 0.317 0.000 1.978 104 L HA -0.254 4.086 4.340 0.000 0.000 0.218 104 L C 2.373 179.391 176.870 0.247 0.000 1.075 104 L CA 1.850 56.849 54.840 0.267 0.000 0.767 104 L CB -1.918 40.327 42.059 0.310 0.000 0.890 104 L HN -0.109 nan 8.230 nan 0.000 0.434 105 V N -0.205 119.834 119.914 0.208 0.000 2.231 105 V HA -0.376 3.744 4.120 0.000 0.000 0.250 105 V C 2.608 178.751 176.094 0.081 0.000 1.058 105 V CA 1.961 64.300 62.300 0.065 0.000 1.022 105 V CB -0.788 30.988 31.823 -0.078 0.000 0.640 105 V HN 0.527 nan 8.190 nan 0.000 0.445 106 Q N 0.007 119.870 119.800 0.106 0.000 1.956 106 Q HA -0.280 4.060 4.340 0.000 0.000 0.208 106 Q C 2.467 178.520 176.000 0.088 0.000 0.998 106 Q CA 2.066 57.929 55.803 0.100 0.000 0.855 106 Q CB -0.665 28.163 28.738 0.149 0.000 0.928 106 Q HN 0.649 nan 8.270 nan 0.000 0.418 107 A N 1.164 124.046 122.820 0.103 0.000 1.971 107 A HA -0.286 4.034 4.320 0.000 0.000 0.222 107 A C 2.308 179.937 177.584 0.075 0.000 1.182 107 A CA 2.128 54.208 52.037 0.072 0.000 0.649 107 A CB -1.010 18.033 19.000 0.071 0.000 0.818 107 A HN 0.489 nan 8.150 nan 0.000 0.458 108 A N 0.080 122.959 122.820 0.098 0.000 1.873 108 A HA -0.158 4.162 4.320 0.000 0.000 0.215 108 A C 1.667 179.292 177.584 0.070 0.000 1.186 108 A CA 1.438 53.534 52.037 0.098 0.000 0.616 108 A CB -0.571 18.507 19.000 0.130 0.000 0.823 108 A HN 0.585 nan 8.150 nan 0.000 0.442 109 N N 0.001 118.735 118.700 0.056 0.000 2.567 109 N HA -0.056 4.684 4.740 0.000 0.000 0.195 109 N C 1.145 176.675 175.510 0.034 0.000 1.242 109 N CA 0.697 53.770 53.050 0.037 0.000 0.884 109 N CB 0.059 38.562 38.487 0.026 0.000 1.007 109 N HN 0.707 nan 8.380 nan 0.000 0.450 110 Q N -0.204 119.619 119.800 0.038 0.000 2.431 110 Q HA 0.169 4.509 4.340 0.000 0.000 0.244 110 Q C 0.156 176.175 176.000 0.032 0.000 0.880 110 Q CA -0.157 55.664 55.803 0.030 0.000 0.954 110 Q CB 0.621 29.375 28.738 0.026 0.000 1.105 110 Q HN 0.184 nan 8.270 nan 0.000 0.558 111 R N 2.791 123.317 120.500 0.043 0.000 2.640 111 R HA -0.027 4.313 4.340 0.000 0.000 0.270 111 R C -1.610 174.716 176.300 0.044 0.000 1.024 111 R CA -0.519 55.611 56.100 0.050 0.000 1.085 111 R CB 0.062 30.406 30.300 0.074 0.000 0.963 111 R HN 0.089 nan 8.270 nan 0.000 0.426 112 P HA -0.132 nan 4.420 nan 0.000 0.231 112 P C -0.707 176.615 177.300 0.038 0.000 1.158 112 P CA 0.861 63.982 63.100 0.036 0.000 0.763 112 P CB 0.164 31.884 31.700 0.033 0.000 0.805 113 E N 1.151 121.379 120.200 0.048 0.000 2.415 113 E HA -0.022 4.328 4.350 0.000 0.000 0.263 113 E C 1.241 177.852 176.600 0.019 0.000 0.995 113 E CA 0.006 56.427 56.400 0.034 0.000 0.915 113 E CB 0.638 30.353 29.700 0.025 0.000 0.951 113 E HN 0.239 nan 8.360 nan 0.000 0.449 114 R N 2.691 123.198 120.500 0.012 0.000 2.066 114 R HA -0.031 4.309 4.340 0.000 0.000 0.232 114 R C 0.905 177.207 176.300 0.004 0.000 1.131 114 R CA 0.854 56.960 56.100 0.009 0.000 0.955 114 R CB -0.435 29.870 30.300 0.008 0.000 0.851 114 R HN 0.430 nan 8.270 nan 0.000 0.432 115 R N 0.416 120.914 120.500 -0.004 0.000 2.679 115 R HA 0.241 4.581 4.340 0.000 0.000 0.269 115 R C 1.260 177.557 176.300 -0.006 0.000 1.076 115 R CA 0.119 56.214 56.100 -0.007 0.000 1.160 115 R CB 0.421 30.710 30.300 -0.018 0.000 1.054 115 R HN 0.133 nan 8.270 nan 0.000 0.507 116 A N 1.779 124.600 122.820 0.001 0.000 1.838 116 A HA -0.048 4.272 4.320 0.000 0.000 0.215 116 A C 2.196 179.790 177.584 0.016 0.000 1.273 116 A CA 1.288 53.331 52.037 0.011 0.000 0.602 116 A CB -1.244 17.765 19.000 0.014 0.000 0.934 116 A HN 0.818 nan 8.150 nan 0.000 0.461 117 A N -0.069 122.763 122.820 0.019 0.000 1.954 117 A HA -0.209 4.111 4.320 0.000 0.000 0.222 117 A C 2.361 179.937 177.584 -0.013 0.000 1.199 117 A CA 3.446 55.499 52.037 0.026 0.000 0.657 117 A CB -1.814 17.196 19.000 0.016 0.000 0.823 117 A HN 1.354 nan 8.150 nan 0.000 0.463 118 V N -1.729 118.142 119.914 -0.071 0.000 2.282 118 V HA -0.344 3.776 4.120 0.000 0.000 0.249 118 V C 2.292 178.271 176.094 -0.190 0.000 1.057 118 V CA 2.271 64.449 62.300 -0.204 0.000 1.032 118 V CB -1.143 30.551 31.823 -0.216 0.000 0.645 118 V HN 0.606 nan 8.190 nan 0.000 0.447 119 R N 0.217 120.688 120.500 -0.048 0.000 2.070 119 R HA -0.044 4.296 4.340 0.000 0.000 0.232 119 R C 2.500 178.860 176.300 0.099 0.000 1.138 119 R CA 1.975 58.100 56.100 0.042 0.000 0.936 119 R CB -0.692 29.639 30.300 0.052 0.000 0.839 119 R HN 0.442 nan 8.270 nan 0.000 0.429 120 I N 1.393 122.031 120.570 0.114 0.000 2.113 120 I HA -0.301 3.869 4.170 0.000 0.000 0.242 120 I C 2.686 178.919 176.117 0.193 0.000 1.064 120 I CA 1.719 63.142 61.300 0.205 0.000 1.320 120 I CB -1.560 36.595 38.000 0.258 0.000 1.028 120 I HN 0.198 nan 8.210 nan 0.000 0.406 121 A N 0.426 123.316 122.820 0.117 0.000 1.841 121 A HA -0.261 4.059 4.320 0.000 0.000 0.216 121 A C 2.261 179.950 177.584 0.175 0.000 1.199 121 A CA 1.962 54.059 52.037 0.100 0.000 0.621 121 A CB -1.489 17.522 19.000 0.019 0.000 0.835 121 A HN 0.521 nan 8.150 nan 0.000 0.445 122 H N -1.482 117.622 119.070 0.057 0.000 2.319 122 H HA -0.194 4.362 4.556 0.000 0.000 0.297 122 H C 2.292 177.649 175.328 0.048 0.000 1.097 122 H CA 1.459 57.533 56.048 0.045 0.000 1.285 122 H CB 0.112 29.897 29.762 0.039 0.000 1.368 122 H HN 0.624 nan 8.280 nan 0.000 0.495 123 E N 1.233 121.555 120.200 0.203 0.000 2.077 123 E HA -0.146 4.204 4.350 0.000 0.000 0.193 123 E C 2.157 178.819 176.600 0.104 0.000 0.989 123 E CA 0.879 57.362 56.400 0.138 0.000 0.800 123 E CB -0.323 29.468 29.700 0.151 0.000 0.746 123 E HN 0.387 nan 8.360 nan 0.000 0.452 124 L N -0.339 120.952 121.223 0.114 0.000 2.046 124 L HA -0.161 4.179 4.340 0.000 0.000 0.208 124 L C 2.609 179.503 176.870 0.039 0.000 1.077 124 L CA 1.541 56.415 54.840 0.056 0.000 0.747 124 L CB -0.363 41.741 42.059 0.074 0.000 0.896 124 L HN 0.250 nan 8.230 nan 0.000 0.432 125 M N -0.835 118.804 119.600 0.065 0.000 2.065 125 M HA -0.229 4.251 4.480 0.000 0.000 0.259 125 M C 1.836 178.146 176.300 0.017 0.000 1.069 125 M CA 1.662 56.988 55.300 0.043 0.000 1.110 125 M CB -0.691 31.942 32.600 0.056 0.000 1.328 125 M HN 0.156 nan 8.290 nan 0.000 0.405 126 D N 0.798 121.208 120.400 0.017 0.000 2.117 126 D HA -0.096 4.544 4.640 0.000 0.000 0.197 126 D C 2.064 178.365 176.300 0.002 0.000 0.987 126 D CA 1.750 55.751 54.000 0.001 0.000 0.829 126 D CB -0.363 40.440 40.800 0.004 0.000 0.961 126 D HN 0.365 nan 8.370 nan 0.000 0.460 127 A N 1.238 124.063 122.820 0.007 0.000 1.835 127 A HA -0.053 4.268 4.320 0.000 0.000 0.215 127 A C 2.355 179.929 177.584 -0.016 0.000 1.199 127 A CA 2.618 54.653 52.037 -0.004 0.000 0.615 127 A CB -1.144 17.851 19.000 -0.009 0.000 0.838 127 A HN 0.226 nan 8.150 nan 0.000 0.444 128 A N -0.345 122.462 122.820 -0.022 0.000 1.884 128 A HA -0.301 4.019 4.320 0.000 0.000 0.219 128 A C 2.078 179.656 177.584 -0.010 0.000 1.197 128 A CA 2.288 54.312 52.037 -0.022 0.000 0.637 128 A CB -0.835 18.159 19.000 -0.010 0.000 0.827 128 A HN 0.723 nan 8.150 nan 0.000 0.450 129 E N -1.101 119.096 120.200 -0.005 0.000 2.085 129 E HA 0.010 4.360 4.350 0.000 0.000 0.194 129 E C 0.935 177.530 176.600 -0.007 0.000 0.994 129 E CA 1.068 57.465 56.400 -0.005 0.000 0.801 129 E CB -0.271 29.425 29.700 -0.007 0.000 0.743 129 E HN 1.024 nan 8.360 nan 0.000 0.453 130 G N 0.886 109.681 108.800 -0.008 0.000 2.798 130 G HA2 -0.170 3.790 3.960 0.000 0.000 0.167 130 G HA3 -0.170 3.790 3.960 0.000 0.000 0.167 130 G C -0.053 174.841 174.900 -0.010 0.000 1.082 130 G CA 0.091 45.186 45.100 -0.008 0.000 0.905 130 G HN 0.350 nan 8.290 nan 0.000 0.514 131 K N -0.877 119.517 120.400 -0.011 0.000 3.361 131 K HA 0.426 4.746 4.320 0.000 0.000 0.150 131 K C 0.447 177.039 176.600 -0.013 0.000 0.968 131 K CA -0.141 56.138 56.287 -0.014 0.000 0.987 131 K CB 0.040 32.531 32.500 -0.016 0.000 0.646 131 K HN 1.141 nan 8.250 nan 0.000 0.392 132 G N -0.448 108.347 108.800 -0.008 0.000 2.434 132 G HA2 0.471 4.431 3.960 0.000 0.000 0.330 132 G HA3 0.471 4.431 3.960 0.000 0.000 0.330 132 G C 0.896 175.789 174.900 -0.012 0.000 1.155 132 G CA -0.456 44.645 45.100 0.000 0.000 0.917 132 G HN 0.192 nan 8.290 nan 0.000 0.493 133 G N 0.145 108.940 108.800 -0.009 0.000 2.485 133 G HA2 -0.022 3.938 3.960 0.000 0.000 0.221 133 G HA3 -0.022 3.938 3.960 0.000 0.000 0.221 133 G C 1.861 176.726 174.900 -0.058 0.000 1.115 133 G CA 1.792 46.872 45.100 -0.033 0.000 0.751 133 G HN 0.946 nan 8.290 nan 0.000 0.567 134 A N 0.135 122.948 122.820 -0.011 0.000 1.902 134 A HA 0.068 4.388 4.320 0.000 0.000 0.217 134 A C 2.582 180.146 177.584 -0.032 0.000 1.181 134 A CA 1.886 53.932 52.037 0.015 0.000 0.623 134 A CB -0.521 18.539 19.000 0.100 0.000 0.818 134 A HN 0.295 nan 8.150 nan 0.000 0.443 135 V N 0.548 120.449 119.914 -0.021 0.000 2.548 135 V HA -0.191 3.929 4.120 0.000 0.000 0.249 135 V C 2.532 178.575 176.094 -0.084 0.000 1.055 135 V CA 1.946 64.228 62.300 -0.029 0.000 1.065 135 V CB -0.659 31.155 31.823 -0.014 0.000 0.681 135 V HN 0.551 nan 8.190 nan 0.000 0.462 136 K N 1.032 121.375 120.400 -0.094 0.000 2.020 136 K HA -0.231 4.089 4.320 0.000 0.000 0.212 136 K C 2.139 178.622 176.600 -0.194 0.000 1.050 136 K CA 1.707 57.925 56.287 -0.114 0.000 0.929 136 K CB -0.307 32.135 32.500 -0.095 0.000 0.714 136 K HN 0.306 nan 8.250 nan 0.000 0.443 137 K N 0.927 121.143 120.400 -0.307 0.000 2.280 137 K HA -0.146 4.174 4.320 0.000 0.000 0.202 137 K C 2.127 178.321 176.600 -0.676 0.000 1.047 137 K CA 0.836 56.784 56.287 -0.564 0.000 0.942 137 K CB 0.021 31.979 32.500 -0.904 0.000 0.739 137 K HN 0.242 nan 8.250 nan 0.000 0.457 138 K N 1.517 121.671 120.400 -0.410 0.000 1.975 138 K HA -0.129 4.191 4.320 0.000 0.000 0.210 138 K C 1.683 178.218 176.600 -0.108 0.000 1.041 138 K CA 1.290 57.463 56.287 -0.190 0.000 0.942 138 K CB 0.044 32.550 32.500 0.010 0.000 0.729 138 K HN 0.031 nan 8.250 nan 0.000 0.439 139 E N 0.638 120.789 120.200 -0.081 0.000 2.118 139 E HA -0.231 4.119 4.350 0.000 0.000 0.195 139 E C 1.744 178.306 176.600 -0.064 0.000 0.992 139 E CA 1.590 57.960 56.400 -0.050 0.000 0.804 139 E CB -0.139 29.535 29.700 -0.043 0.000 0.741 139 E HN 0.395 nan 8.360 nan 0.000 0.458 140 D N -0.112 120.224 120.400 -0.108 0.000 2.182 140 D HA -0.139 4.501 4.640 0.000 0.000 0.201 140 D C 1.726 177.976 176.300 -0.082 0.000 0.986 140 D CA 0.758 54.697 54.000 -0.102 0.000 0.847 140 D CB 0.241 40.954 40.800 -0.145 0.000 0.942 140 D HN -0.027 nan 8.370 nan 0.000 0.467 141 V N 0.278 120.134 119.914 -0.096 0.000 2.599 141 V HA -0.065 4.055 4.120 0.000 0.000 0.245 141 V C 2.048 178.154 176.094 0.020 0.000 1.046 141 V CA 1.181 63.465 62.300 -0.027 0.000 1.065 141 V CB -0.324 31.503 31.823 0.008 0.000 0.703 141 V HN 0.209 nan 8.190 nan 0.000 0.464 142 E N 0.063 120.273 120.200 0.017 0.000 2.265 142 E HA -0.196 4.155 4.350 0.000 0.000 0.196 142 E C 2.324 178.937 176.600 0.022 0.000 0.996 142 E CA 0.719 57.138 56.400 0.032 0.000 0.832 142 E CB -0.103 29.614 29.700 0.029 0.000 0.756 142 E HN 0.479 nan 8.360 nan 0.000 0.491 143 R N 0.102 120.605 120.500 0.006 0.000 2.090 143 R HA 0.002 4.342 4.340 0.000 0.000 0.228 143 R C 2.184 178.493 176.300 0.016 0.000 1.110 143 R CA 0.753 56.856 56.100 0.005 0.000 0.973 143 R CB 0.031 30.326 30.300 -0.008 0.000 0.869 143 R HN 0.121 nan 8.270 nan 0.000 0.440 144 M N 0.250 119.860 119.600 0.018 0.000 2.346 144 M HA -0.058 4.422 4.480 0.000 0.000 0.263 144 M C 1.043 177.370 176.300 0.044 0.000 1.064 144 M CA 0.866 56.183 55.300 0.028 0.000 1.083 144 M CB -0.900 31.718 32.600 0.030 0.000 1.399 144 M HN 0.041 nan 8.290 nan 0.000 0.435 145 A N -0.928 121.920 122.820 0.047 0.000 2.263 145 A HA 0.515 4.835 4.320 0.000 0.000 0.318 145 A C 1.189 178.801 177.584 0.046 0.000 1.111 145 A CA -0.287 51.784 52.037 0.058 0.000 0.901 145 A CB 1.065 20.102 19.000 0.062 0.000 1.280 145 A HN 0.377 nan 8.150 nan 0.000 0.503 146 E N -2.617 117.611 120.200 0.046 0.000 4.976 146 E HA -0.325 4.025 4.350 0.000 0.000 0.222 146 E C 1.450 178.066 176.600 0.026 0.000 0.944 146 E CA 2.038 58.457 56.400 0.030 0.000 1.778 146 E CB -1.723 27.990 29.700 0.022 0.000 1.790 146 E HN 1.042 nan 8.360 nan 0.000 0.404 147 A N 0.378 123.220 122.820 0.037 0.000 1.898 147 A HA 0.006 4.326 4.320 0.000 0.000 0.214 147 A C 1.549 179.171 177.584 0.063 0.000 1.183 147 A CA 1.376 53.436 52.037 0.037 0.000 0.622 147 A CB -0.250 18.773 19.000 0.039 0.000 0.824 147 A HN 0.365 nan 8.150 nan 0.000 0.444 148 N N -0.878 117.883 118.700 0.103 0.000 2.251 148 N HA 0.071 4.811 4.740 0.000 0.000 0.217 148 N C 1.155 176.760 175.510 0.157 0.000 1.124 148 N CA -0.190 52.986 53.050 0.210 0.000 0.843 148 N CB 0.200 38.826 38.487 0.233 0.000 1.024 148 N HN 0.420 nan 8.380 nan 0.000 0.501 149 R N 1.335 121.872 120.500 0.062 0.000 2.355 149 R HA -0.084 4.256 4.340 0.000 0.000 0.219 149 R C 1.788 178.077 176.300 -0.018 0.000 1.107 149 R CA 0.753 56.873 56.100 0.034 0.000 1.021 149 R CB 0.001 30.306 30.300 0.008 0.000 0.852 149 R HN 0.197 nan 8.270 nan 0.000 0.475 150 A N 0.153 122.920 122.820 -0.089 0.000 1.855 150 A HA -0.153 4.167 4.320 0.000 0.000 0.215 150 A C 1.214 178.614 177.584 -0.307 0.000 1.191 150 A CA 1.045 52.897 52.037 -0.309 0.000 0.613 150 A CB -0.481 18.173 19.000 -0.575 0.000 0.829 150 A HN 0.507 nan 8.150 nan 0.000 0.442 151 Y N -0.462 119.760 120.300 -0.129 0.000 2.466 151 Y HA 0.444 4.994 4.550 0.000 0.000 0.272 151 Y C 2.304 178.056 175.900 -0.246 0.000 1.169 151 Y CA -0.337 57.581 58.100 -0.304 0.000 1.285 151 Y CB -0.790 37.445 38.460 -0.376 0.000 1.078 151 Y HN 0.275 nan 8.280 nan 0.000 0.523 152 A N 0.655 123.544 122.820 0.115 0.000 2.194 152 A HA -0.217 4.103 4.320 0.000 0.000 0.220 152 A C 1.519 179.172 177.584 0.114 0.000 1.162 152 A CA 1.530 53.636 52.037 0.114 0.000 0.674 152 A CB -1.168 17.892 19.000 0.099 0.000 0.789 152 A HN 0.671 nan 8.150 nan 0.000 0.470 153 H N -3.042 115.980 119.070 -0.080 0.000 2.749 153 H HA 0.188 4.744 4.556 0.000 0.000 0.306 153 H C 0.014 175.470 175.328 0.214 0.000 1.091 153 H CA -0.105 55.943 56.048 0.001 0.000 1.180 153 H CB -1.042 28.678 29.762 -0.070 0.000 1.349 153 H HN 0.713 nan 8.280 nan 0.000 0.570 154 Y N 0.151 120.394 120.300 -0.095 0.000 2.672 154 Y HA 0.223 4.773 4.550 0.000 0.000 0.252 154 Y C 1.522 177.511 175.900 0.149 0.000 1.132 154 Y CA -0.734 57.337 58.100 -0.049 0.000 1.228 154 Y CB 0.616 39.019 38.460 -0.095 0.000 1.310 154 Y HN 0.135 nan 8.280 nan 0.000 0.549 155 R N 1.190 121.877 120.500 0.312 0.000 2.338 155 R HA -0.281 4.060 4.340 0.000 0.000 0.272 155 R C 0.694 177.232 176.300 0.398 0.000 1.180 155 R CA 1.920 58.202 56.100 0.304 0.000 1.020 155 R CB -0.607 29.795 30.300 0.170 0.000 0.885 155 R HN 0.545 nan 8.270 nan 0.000 0.488 156 W N 0.000 121.340 121.300 0.066 0.000 2.388 156 W HA 0.000 4.660 4.660 0.000 0.000 0.303 156 W CA 0.000 57.366 57.345 0.036 0.000 1.226 156 W CB 0.000 29.472 29.460 0.020 0.000 1.126 156 W HN 0.000 nan 8.180 nan 0.000 0.535