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 3bnv_1_C DATA FIRST_RESID 13 DATA SEQUENCE LEEYASAEDI SRVRAELLTC PELNTSLAGT IIEIDKNYAK SILITTSEXV DATA SEQUENCE ADDQGLIFDA FIFAAANYVA QASINKEFSV IIGSKCFFYA PLKLGDVLEL DATA SEQUENCE EAHALFDETS KKRDVKVVGH VKEIKXFEGT IQVVSTDEHI FK 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 13 L HA 0.000 nan 4.340 nan 0.000 0.249 13 L C 0.000 176.916 176.870 0.077 0.000 1.165 13 L CA 0.000 54.867 54.840 0.046 0.000 0.813 13 L CB 0.000 42.079 42.059 0.033 0.000 0.961 14 E N 0.637 120.891 120.200 0.090 0.000 2.321 14 E HA 0.340 4.690 4.350 0.000 0.000 0.281 14 E C -0.325 176.345 176.600 0.116 0.000 0.910 14 E CA -0.110 56.388 56.400 0.162 0.000 0.770 14 E CB 2.035 31.823 29.700 0.148 0.000 1.225 14 E HN 0.260 nan 8.360 nan 0.000 0.417 15 E N 2.022 122.278 120.200 0.092 0.000 2.526 15 E HA 0.041 4.392 4.350 0.000 0.000 0.208 15 E C 0.097 176.572 176.600 -0.209 0.000 0.997 15 E CA 0.031 56.362 56.400 -0.114 0.000 0.961 15 E CB 0.138 29.694 29.700 -0.241 0.000 1.030 15 E HN 0.556 nan 8.360 nan 0.000 0.483 16 Y N 1.665 121.967 120.300 0.004 0.000 2.420 16 Y HA 0.304 4.854 4.550 0.000 0.000 0.292 16 Y C 1.161 177.061 175.900 0.001 0.000 1.119 16 Y CA 0.663 58.765 58.100 0.003 0.000 1.229 16 Y CB 0.737 39.199 38.460 0.003 0.000 1.026 16 Y HN 0.201 nan 8.280 nan 0.000 0.554 17 A N -0.659 122.232 122.820 0.119 0.000 2.612 17 A HA 0.500 4.820 4.320 0.000 0.000 0.293 17 A C -0.544 177.065 177.584 0.041 0.000 1.075 17 A CA -0.612 51.462 52.037 0.061 0.000 0.680 17 A CB 0.191 19.227 19.000 0.061 0.000 1.279 17 A HN 0.058 nan 8.150 nan 0.000 0.411 18 S N 0.874 116.588 115.700 0.024 0.000 2.544 18 S HA 0.365 4.835 4.470 0.000 0.000 0.290 18 S C 1.200 175.811 174.600 0.020 0.000 1.276 18 S CA 0.164 58.373 58.200 0.016 0.000 1.075 18 S CB 0.978 64.184 63.200 0.010 0.000 0.849 18 S HN 2.128 nan 8.310 nan 0.000 0.494 19 A N 2.323 125.154 122.820 0.019 0.000 2.245 19 A HA 0.093 4.413 4.320 0.000 0.000 0.217 19 A C 2.071 179.663 177.584 0.015 0.000 1.171 19 A CA 1.702 53.750 52.037 0.020 0.000 0.688 19 A CB -1.393 17.618 19.000 0.018 0.000 0.781 19 A HN 1.136 nan 8.150 nan 0.000 0.479 20 E N -0.934 119.273 120.200 0.012 0.000 2.035 20 E HA 0.049 4.399 4.350 0.000 0.000 0.191 20 E C 1.682 178.288 176.600 0.010 0.000 0.966 20 E CA 1.196 57.601 56.400 0.009 0.000 0.823 20 E CB -1.498 28.206 29.700 0.007 0.000 0.791 20 E HN 0.844 nan 8.360 nan 0.000 0.459 21 D N -0.261 120.145 120.400 0.010 0.000 2.420 21 D HA 0.229 4.869 4.640 0.000 0.000 0.233 21 D C 1.692 177.997 176.300 0.008 0.000 1.017 21 D CA 1.920 55.925 54.000 0.009 0.000 0.951 21 D CB -1.197 39.610 40.800 0.011 0.000 0.877 21 D HN 0.799 nan 8.370 nan 0.000 0.528 22 I N -0.938 119.638 120.570 0.010 0.000 2.628 22 I HA 0.428 4.598 4.170 0.000 0.000 0.255 22 I C 3.085 179.206 176.117 0.008 0.000 1.119 22 I CA 1.710 63.016 61.300 0.009 0.000 1.448 22 I CB -1.182 36.827 38.000 0.016 0.000 1.133 22 I HN 0.502 nan 8.210 nan 0.000 0.438 23 S N 1.027 116.733 115.700 0.009 0.000 2.399 23 S HA -0.130 4.340 4.470 0.000 0.000 0.231 23 S C 2.458 177.062 174.600 0.005 0.000 1.022 23 S CA 2.286 60.491 58.200 0.009 0.000 0.983 23 S CB -0.781 62.424 63.200 0.009 0.000 0.803 23 S HN 1.002 nan 8.310 nan 0.000 0.480 24 R N 0.414 120.916 120.500 0.004 0.000 2.193 24 R HA 0.265 4.606 4.340 0.000 0.000 0.229 24 R C 2.217 178.516 176.300 -0.002 0.000 1.110 24 R CA 1.487 57.588 56.100 0.002 0.000 0.988 24 R CB -1.421 28.881 30.300 0.003 0.000 0.871 24 R HN 0.465 nan 8.270 nan 0.000 0.458 25 V N 0.071 119.982 119.914 -0.004 0.000 2.992 25 V HA 0.017 4.138 4.120 0.000 0.000 0.250 25 V C 2.349 178.438 176.094 -0.009 0.000 1.090 25 V CA 0.571 62.862 62.300 -0.014 0.000 1.101 25 V CB -0.166 31.640 31.823 -0.027 0.000 0.743 25 V HN 0.468 nan 8.190 nan 0.000 0.468 26 R N 0.457 120.958 120.500 0.002 0.000 2.115 26 R HA -0.031 4.309 4.340 0.000 0.000 0.230 26 R C 2.336 178.639 176.300 0.005 0.000 1.111 26 R CA 1.345 57.451 56.100 0.011 0.000 0.976 26 R CB -0.506 29.803 30.300 0.015 0.000 0.870 26 R HN 0.508 nan 8.270 nan 0.000 0.445 27 A N 1.725 124.546 122.820 0.001 0.000 1.933 27 A HA -0.180 4.140 4.320 0.000 0.000 0.218 27 A C 1.495 179.076 177.584 -0.005 0.000 1.175 27 A CA 1.677 53.713 52.037 -0.001 0.000 0.628 27 A CB -0.158 18.842 19.000 -0.001 0.000 0.814 27 A HN 0.527 nan 8.150 nan 0.000 0.444 28 E N -0.983 119.212 120.200 -0.008 0.000 2.603 28 E HA 0.366 4.716 4.350 0.000 0.000 0.211 28 E C -0.345 176.244 176.600 -0.019 0.000 0.995 28 E CA -0.428 55.964 56.400 -0.013 0.000 0.990 28 E CB -0.076 29.617 29.700 -0.012 0.000 1.036 28 E HN 0.436 nan 8.360 nan 0.000 0.475 29 L N 1.858 123.073 121.223 -0.015 0.000 2.313 29 L HA 0.098 4.438 4.340 0.000 0.000 0.282 29 L C 0.372 177.232 176.870 -0.017 0.000 1.092 29 L CA -0.373 54.459 54.840 -0.013 0.000 0.831 29 L CB 0.915 42.980 42.059 0.010 0.000 1.159 29 L HN 0.188 nan 8.230 nan 0.000 0.442 30 L N 2.215 123.417 121.223 -0.035 0.000 2.575 30 L HA 0.158 4.498 4.340 0.000 0.000 0.228 30 L C 1.124 177.951 176.870 -0.073 0.000 1.075 30 L CA 0.734 55.532 54.840 -0.071 0.000 0.867 30 L CB -0.232 41.765 42.059 -0.104 0.000 1.097 30 L HN 0.486 nan 8.230 nan 0.000 0.485 31 T N -1.180 113.359 114.554 -0.025 0.000 2.889 31 T HA 0.201 4.552 4.350 0.000 0.000 0.291 31 T C 0.701 175.436 174.700 0.060 0.000 0.995 31 T CA -0.243 61.860 62.100 0.005 0.000 1.092 31 T CB 0.249 69.136 68.868 0.031 0.000 0.954 31 T HN 0.348 nan 8.240 nan 0.000 0.506 32 C N 6.316 125.632 119.300 0.026 0.000 3.744 32 C HA -0.074 4.386 4.460 0.000 0.000 0.290 32 C C -0.716 174.264 174.990 -0.017 0.000 1.385 32 C CA -0.310 58.701 59.018 -0.012 0.000 2.099 32 C CB -2.058 25.631 27.740 -0.086 0.000 1.359 32 C HN 0.784 nan 8.230 nan 0.000 0.629 33 P HA -0.087 nan 4.420 nan 0.000 0.222 33 P C 1.149 178.445 177.300 -0.008 0.000 1.147 33 P CA 1.619 64.721 63.100 0.004 0.000 0.790 33 P CB 0.178 31.877 31.700 -0.001 0.000 0.780 34 E N -0.809 119.381 120.200 -0.017 0.000 2.501 34 E HA 0.156 4.506 4.350 0.000 0.000 0.201 34 E C 0.728 177.299 176.600 -0.049 0.000 1.016 34 E CA -0.567 55.822 56.400 -0.018 0.000 0.920 34 E CB -0.046 29.656 29.700 0.003 0.000 1.023 34 E HN 0.320 nan 8.360 nan 0.000 0.474 35 L N 1.993 123.151 121.223 -0.109 0.000 2.490 35 L HA 0.031 4.371 4.340 0.000 0.000 0.274 35 L C 0.536 177.323 176.870 -0.138 0.000 1.201 35 L CA 0.263 54.997 54.840 -0.177 0.000 0.869 35 L CB 0.271 42.081 42.059 -0.415 0.000 1.123 35 L HN 0.012 nan 8.230 nan 0.000 0.484 36 N N 2.281 120.927 118.700 -0.091 0.000 2.406 36 N HA -0.078 4.662 4.740 0.000 0.000 0.274 36 N C 0.893 176.370 175.510 -0.054 0.000 1.249 36 N CA -0.120 52.901 53.050 -0.048 0.000 0.951 36 N CB 0.695 39.175 38.487 -0.011 0.000 1.241 36 N HN 0.630 nan 8.380 nan 0.000 0.485 37 T N 0.980 115.513 114.554 -0.036 0.000 3.118 37 T HA -0.074 4.276 4.350 0.000 0.000 0.260 37 T C 1.624 176.336 174.700 0.020 0.000 1.139 37 T CA 1.270 63.373 62.100 0.004 0.000 1.085 37 T CB -0.052 68.846 68.868 0.050 0.000 0.934 37 T HN 0.645 nan 8.240 nan 0.000 0.518 38 S N -0.298 115.403 115.700 0.002 0.000 2.593 38 S HA 0.259 4.729 4.470 0.000 0.000 0.217 38 S C 1.551 176.137 174.600 -0.023 0.000 0.966 38 S CA -0.059 58.136 58.200 -0.009 0.000 0.914 38 S CB -0.141 63.050 63.200 -0.016 0.000 0.776 38 S HN 0.505 nan 8.310 nan 0.000 0.523 39 L N -0.348 120.881 121.223 0.010 0.000 2.642 39 L HA 0.501 4.841 4.340 0.000 0.000 0.233 39 L C 2.209 179.159 176.870 0.134 0.000 1.077 39 L CA 0.690 55.565 54.840 0.057 0.000 0.879 39 L CB 0.070 42.222 42.059 0.154 0.000 1.151 39 L HN 0.407 nan 8.230 nan 0.000 0.495 40 A N -0.273 122.594 122.820 0.079 0.000 2.382 40 A HA 0.597 4.917 4.320 0.000 0.000 0.228 40 A C 1.010 178.687 177.584 0.154 0.000 1.217 40 A CA 0.437 52.534 52.037 0.099 0.000 0.923 40 A CB 0.273 19.258 19.000 -0.025 0.000 0.979 40 A HN 0.344 nan 8.150 nan 0.000 0.515 41 G N -1.610 107.258 108.800 0.114 0.000 2.655 41 G HA2 0.108 4.068 3.960 0.000 0.000 0.680 41 G HA3 0.108 4.068 3.960 0.000 0.000 0.680 41 G C -0.443 174.559 174.900 0.170 0.000 1.302 41 G CA -0.304 44.855 45.100 0.099 0.000 0.872 41 G HN 0.638 nan 8.290 nan 0.000 0.540 42 T N 0.559 115.159 114.554 0.076 0.000 2.824 42 T HA 0.577 4.927 4.350 0.000 0.000 0.282 42 T C 0.308 174.977 174.700 -0.052 0.000 0.993 42 T CA -0.293 61.846 62.100 0.066 0.000 0.967 42 T CB 1.024 69.915 68.868 0.039 0.000 0.960 42 T HN 0.708 nan 8.240 nan 0.000 0.441 43 I N 3.468 123.961 120.570 -0.128 0.000 2.529 43 I HA 0.269 4.440 4.170 0.000 0.000 0.284 43 I C 0.843 176.891 176.117 -0.114 0.000 1.082 43 I CA 0.136 61.302 61.300 -0.223 0.000 1.406 43 I CB 0.374 38.193 38.000 -0.302 0.000 1.405 43 I HN 0.551 nan 8.210 nan 0.000 0.548 44 I N 2.967 123.472 120.570 -0.108 0.000 4.323 44 I HA 0.270 4.440 4.170 0.000 0.000 0.328 44 I C 0.277 176.372 176.117 -0.036 0.000 1.310 44 I CA 0.501 61.773 61.300 -0.047 0.000 1.186 44 I CB 0.344 38.328 38.000 -0.027 0.000 1.130 44 I HN 0.759 nan 8.210 nan 0.000 0.411 45 E N 0.345 120.503 120.200 -0.070 0.000 2.378 45 E HA 0.467 4.817 4.350 0.000 0.000 0.283 45 E C -1.710 174.846 176.600 -0.074 0.000 0.979 45 E CA -0.469 55.916 56.400 -0.025 0.000 0.795 45 E CB 1.968 31.699 29.700 0.052 0.000 1.221 45 E HN 0.006 nan 8.360 nan 0.000 0.428 46 I N 2.561 123.126 120.570 -0.009 0.000 2.894 46 I HA 0.533 4.703 4.170 0.000 0.000 0.302 46 I C -1.628 174.538 176.117 0.082 0.000 1.188 46 I CA -0.430 60.859 61.300 -0.017 0.000 1.014 46 I CB 2.057 40.020 38.000 -0.063 0.000 1.242 46 I HN 0.670 nan 8.210 nan 0.000 0.430 47 D N 3.583 124.054 120.400 0.119 0.000 2.713 47 D HA 0.251 4.891 4.640 0.000 0.000 0.306 47 D C -1.399 174.955 176.300 0.090 0.000 1.299 47 D CA -0.527 53.535 54.000 0.104 0.000 0.823 47 D CB 1.645 42.511 40.800 0.110 0.000 1.353 47 D HN 0.174 nan 8.370 nan 0.000 0.447 48 K N 1.296 121.734 120.400 0.063 0.000 2.466 48 K HA 0.052 4.372 4.320 0.000 0.000 0.278 48 K C -0.036 176.617 176.600 0.089 0.000 1.048 48 K CA 0.608 56.929 56.287 0.058 0.000 1.088 48 K CB -0.539 31.988 32.500 0.045 0.000 0.884 48 K HN 0.538 nan 8.250 nan 0.000 0.478 49 N N 0.665 119.410 118.700 0.076 0.000 2.753 49 N HA -0.305 4.435 4.740 0.000 0.000 0.251 49 N C -0.980 174.606 175.510 0.126 0.000 1.097 49 N CA 0.856 53.963 53.050 0.094 0.000 0.786 49 N CB -1.155 37.404 38.487 0.119 0.000 1.137 49 N HN 0.664 nan 8.380 nan 0.000 0.566 50 Y N -0.114 120.134 120.300 -0.087 0.000 2.513 50 Y HA 0.695 5.245 4.550 0.000 0.000 0.340 50 Y C -1.573 174.225 175.900 -0.170 0.000 1.055 50 Y CA -0.285 57.703 58.100 -0.186 0.000 1.020 50 Y CB 1.636 39.985 38.460 -0.186 0.000 1.301 50 Y HN 0.084 nan 8.280 nan 0.000 0.453 51 A N 5.494 127.689 122.820 -1.040 0.000 2.604 51 A HA 0.695 5.015 4.320 0.000 0.000 0.295 51 A C -2.101 174.952 177.584 -0.886 0.000 1.067 51 A CA -0.967 50.587 52.037 -0.805 0.000 0.683 51 A CB 2.144 20.887 19.000 -0.427 0.000 1.281 51 A HN 0.614 nan 8.150 nan 0.000 0.407 52 K N 0.732 120.800 120.400 -0.554 0.000 2.427 52 K HA 0.736 5.056 4.320 0.000 0.000 0.252 52 K C -0.672 175.791 176.600 -0.229 0.000 0.931 52 K CA 0.021 56.102 56.287 -0.342 0.000 0.793 52 K CB 1.869 34.251 32.500 -0.195 0.000 1.211 52 K HN 1.196 nan 8.250 nan 0.000 0.426 53 S N 2.832 118.423 115.700 -0.181 0.000 2.685 53 S HA 0.702 5.172 4.470 0.000 0.000 0.282 53 S C -1.178 173.356 174.600 -0.110 0.000 1.159 53 S CA -0.825 57.282 58.200 -0.156 0.000 0.833 53 S CB 1.285 64.361 63.200 -0.208 0.000 1.151 53 S HN 0.393 nan 8.310 nan 0.000 0.485 54 I N 1.015 121.523 120.570 -0.103 0.000 2.582 54 I HA 0.593 4.763 4.170 0.000 0.000 0.292 54 I C -1.540 174.512 176.117 -0.109 0.000 1.066 54 I CA -0.581 60.636 61.300 -0.139 0.000 1.053 54 I CB 1.958 39.839 38.000 -0.197 0.000 1.241 54 I HN 0.756 nan 8.210 nan 0.000 0.421 55 L N 8.252 129.404 121.223 -0.118 0.000 2.316 55 L HA 0.640 4.980 4.340 0.000 0.000 0.280 55 L C -0.743 176.064 176.870 -0.105 0.000 1.006 55 L CA -0.307 54.486 54.840 -0.078 0.000 0.836 55 L CB 1.090 43.122 42.059 -0.045 0.000 1.221 55 L HN 0.544 nan 8.230 nan 0.000 0.418 56 I N 4.334 124.846 120.570 -0.096 0.000 2.325 56 I HA 0.413 4.583 4.170 0.000 0.000 0.291 56 I C 0.229 176.303 176.117 -0.071 0.000 1.019 56 I CA -0.143 61.104 61.300 -0.087 0.000 1.302 56 I CB 1.293 39.253 38.000 -0.067 0.000 1.401 56 I HN 0.840 nan 8.210 nan 0.000 0.485 57 T N 3.369 117.886 114.554 -0.062 0.000 2.901 57 T HA 0.447 4.797 4.350 0.000 0.000 0.301 57 T C 0.333 174.985 174.700 -0.080 0.000 1.012 57 T CA -0.126 61.930 62.100 -0.072 0.000 1.135 57 T CB 0.941 69.785 68.868 -0.039 0.000 0.936 57 T HN 0.817 nan 8.240 nan 0.000 0.539 58 T N -1.180 113.299 114.554 -0.126 0.000 2.907 58 T HA 0.491 4.841 4.350 0.000 0.000 0.290 58 T C 1.399 176.030 174.700 -0.115 0.000 1.066 58 T CA -0.302 61.734 62.100 -0.107 0.000 1.012 58 T CB 1.394 70.197 68.868 -0.109 0.000 1.184 58 T HN 0.723 nan 8.240 nan 0.000 0.522 59 S N -0.426 115.226 115.700 -0.079 0.000 2.500 59 S HA -0.036 4.434 4.470 0.000 0.000 0.239 59 S C 0.591 175.142 174.600 -0.081 0.000 0.989 59 S CA 0.151 58.314 58.200 -0.062 0.000 0.951 59 S CB -0.656 62.520 63.200 -0.039 0.000 0.759 59 S HN 0.740 nan 8.310 nan 0.000 0.523 63 A N 1.734 124.619 122.820 0.108 0.000 2.115 63 A HA 0.612 4.932 4.320 0.000 0.000 0.211 63 A C 0.573 178.172 177.584 0.025 0.000 1.169 63 A CA 1.657 53.736 52.037 0.070 0.000 0.787 63 A CB -0.471 18.637 19.000 0.179 0.000 0.858 63 A HN 1.549 nan 8.150 nan 0.000 0.474 64 D N -2.393 118.027 120.400 0.033 0.000 2.825 64 D HA 0.233 4.873 4.640 0.000 0.000 0.327 64 D C -0.610 175.699 176.300 0.015 0.000 1.277 64 D CA 0.128 54.139 54.000 0.019 0.000 0.950 64 D CB -0.146 40.670 40.800 0.026 0.000 1.438 64 D HN -0.063 nan 8.370 nan 0.000 0.526 65 D N -1.228 119.178 120.400 0.011 0.000 2.319 65 D HA -0.036 4.604 4.640 0.000 0.000 0.230 65 D C 0.507 176.814 176.300 0.012 0.000 1.094 65 D CA 0.297 54.302 54.000 0.008 0.000 0.856 65 D CB 0.101 40.903 40.800 0.005 0.000 0.915 65 D HN 0.225 nan 8.370 nan 0.000 0.517 66 Q N -0.280 119.530 119.800 0.018 0.000 2.282 66 Q HA 0.257 4.597 4.340 0.000 0.000 0.206 66 Q C 1.282 177.296 176.000 0.024 0.000 0.878 66 Q CA 0.618 56.434 55.803 0.021 0.000 0.944 66 Q CB 0.957 29.710 28.738 0.024 0.000 1.100 66 Q HN 0.505 nan 8.270 nan 0.000 0.509 67 G N 1.392 110.206 108.800 0.025 0.000 2.157 67 G HA2 -0.252 3.708 3.960 0.000 0.000 0.239 67 G HA3 -0.252 3.708 3.960 0.000 0.000 0.239 67 G C -0.132 174.791 174.900 0.039 0.000 0.982 67 G CA 0.134 45.250 45.100 0.026 0.000 0.650 67 G HN 0.297 nan 8.290 nan 0.000 0.527 68 L N 1.478 122.731 121.223 0.049 0.000 2.462 68 L HA 0.616 4.956 4.340 0.000 0.000 0.272 68 L C 0.521 177.449 176.870 0.097 0.000 1.166 68 L CA -0.270 54.611 54.840 0.068 0.000 0.880 68 L CB 0.376 42.477 42.059 0.070 0.000 1.142 68 L HN 0.180 nan 8.230 nan 0.000 0.473 69 I N 5.984 126.619 120.570 0.108 0.000 2.342 69 I HA 0.164 4.334 4.170 0.000 0.000 0.291 69 I C -0.091 176.170 176.117 0.240 0.000 1.010 69 I CA -0.274 61.122 61.300 0.159 0.000 1.308 69 I CB 0.713 38.781 38.000 0.114 0.000 1.400 69 I HN 0.523 nan 8.210 nan 0.000 0.488 70 F N 6.020 126.073 119.950 0.172 0.000 2.602 70 F HA -0.071 4.456 4.527 0.000 0.000 0.385 70 F C 1.531 177.389 175.800 0.096 0.000 1.063 70 F CA 0.045 58.122 58.000 0.128 0.000 1.233 70 F CB 0.526 39.633 39.000 0.180 0.000 1.067 70 F HN 0.619 nan 8.300 nan 0.000 0.564 71 D N 4.433 124.529 120.400 -0.507 0.000 2.221 71 D HA -0.197 4.444 4.640 0.000 0.000 0.204 71 D C 2.060 178.108 176.300 -0.419 0.000 0.982 71 D CA 1.363 55.067 54.000 -0.493 0.000 0.857 71 D CB 0.008 40.305 40.800 -0.838 0.000 0.934 71 D HN 0.689 nan 8.370 nan 0.000 0.475 72 A N 0.448 122.839 122.820 -0.715 0.000 2.019 72 A HA -0.153 4.167 4.320 0.000 0.000 0.219 72 A C 1.805 179.295 177.584 -0.157 0.000 1.164 72 A CA 0.822 52.610 52.037 -0.416 0.000 0.644 72 A CB -0.776 17.902 19.000 -0.536 0.000 0.805 72 A HN 0.109 nan 8.150 nan 0.000 0.449 73 F N -0.187 119.785 119.950 0.038 0.000 2.293 73 F HA -0.064 4.463 4.527 0.000 0.000 0.300 73 F C 2.028 177.836 175.800 0.012 0.000 1.086 73 F CA 1.128 59.166 58.000 0.063 0.000 1.375 73 F CB -0.443 38.601 39.000 0.073 0.000 1.045 73 F HN 0.405 nan 8.300 nan 0.000 0.516 74 I N -1.797 118.861 120.570 0.146 0.000 2.406 74 I HA -0.157 4.013 4.170 0.000 0.000 0.249 74 I C 2.223 178.235 176.117 -0.176 0.000 1.122 74 I CA 1.309 62.592 61.300 -0.028 0.000 1.431 74 I CB -0.927 37.055 38.000 -0.029 0.000 1.087 74 I HN 0.044 nan 8.210 nan 0.000 0.424 75 F N 2.031 121.927 119.950 -0.090 0.000 2.126 75 F HA -0.153 4.374 4.527 0.000 0.000 0.299 75 F C 2.410 178.168 175.800 -0.071 0.000 1.096 75 F CA 1.855 59.810 58.000 -0.075 0.000 1.255 75 F CB -0.602 38.444 39.000 0.077 0.000 0.997 75 F HN 0.178 nan 8.300 nan 0.000 0.479 76 A N 0.441 123.324 122.820 0.106 0.000 1.908 76 A HA -0.141 4.180 4.320 0.000 0.000 0.218 76 A C 2.422 179.984 177.584 -0.036 0.000 1.181 76 A CA 2.036 54.106 52.037 0.056 0.000 0.627 76 A CB -1.619 17.463 19.000 0.137 0.000 0.818 76 A HN 0.526 nan 8.150 nan 0.000 0.445 77 A N -0.272 122.522 122.820 -0.043 0.000 1.902 77 A HA 0.171 4.491 4.320 0.000 0.000 0.217 77 A C 2.516 180.015 177.584 -0.142 0.000 1.181 77 A CA 2.098 54.108 52.037 -0.044 0.000 0.623 77 A CB -1.037 17.923 19.000 -0.067 0.000 0.818 77 A HN 1.102 nan 8.150 nan 0.000 0.443 78 A N 0.445 123.072 122.820 -0.322 0.000 1.902 78 A HA -0.244 4.076 4.320 0.000 0.000 0.217 78 A C 2.049 179.463 177.584 -0.284 0.000 1.181 78 A CA 2.086 53.929 52.037 -0.323 0.000 0.623 78 A CB -0.708 18.020 19.000 -0.455 0.000 0.818 78 A HN 0.593 nan 8.150 nan 0.000 0.443 79 N N -1.033 117.420 118.700 -0.412 0.000 2.084 79 N HA -0.212 4.529 4.740 0.000 0.000 0.190 79 N C 1.640 177.122 175.510 -0.047 0.000 1.030 79 N CA 2.111 54.980 53.050 -0.302 0.000 0.849 79 N CB -0.610 37.682 38.487 -0.324 0.000 1.012 79 N HN 0.699 nan 8.380 nan 0.000 0.423 80 Y N 0.114 120.320 120.300 -0.157 0.000 2.133 80 Y HA -0.156 4.394 4.550 0.000 0.000 0.287 80 Y C 2.454 178.288 175.900 -0.109 0.000 1.134 80 Y CA 1.121 59.159 58.100 -0.103 0.000 1.133 80 Y CB -0.282 38.130 38.460 -0.080 0.000 0.987 80 Y HN -0.058 nan 8.280 nan 0.000 0.502 81 V N 0.659 120.475 119.914 -0.163 0.000 2.407 81 V HA -0.293 3.828 4.120 0.000 0.000 0.248 81 V C 2.421 178.398 176.094 -0.194 0.000 1.055 81 V CA 1.842 63.969 62.300 -0.288 0.000 1.049 81 V CB -0.932 30.742 31.823 -0.247 0.000 0.662 81 V HN 0.587 nan 8.190 nan 0.000 0.455 82 A N -0.730 122.018 122.820 -0.121 0.000 1.883 82 A HA -0.272 4.048 4.320 0.000 0.000 0.217 82 A C 2.079 179.623 177.584 -0.066 0.000 1.186 82 A CA 1.957 53.944 52.037 -0.085 0.000 0.624 82 A CB -0.528 18.432 19.000 -0.066 0.000 0.822 82 A HN 0.669 nan 8.150 nan 0.000 0.444 83 Q N -0.589 119.189 119.800 -0.036 0.000 2.124 83 Q HA -0.152 4.188 4.340 0.000 0.000 0.202 83 Q C 2.377 178.351 176.000 -0.043 0.000 0.977 83 Q CA 1.468 57.265 55.803 -0.009 0.000 0.850 83 Q CB -0.508 28.264 28.738 0.057 0.000 0.901 83 Q HN 0.682 nan 8.270 nan 0.000 0.429 84 A N 1.730 124.483 122.820 -0.111 0.000 1.972 84 A HA -0.179 4.141 4.320 0.000 0.000 0.219 84 A C 2.387 179.886 177.584 -0.141 0.000 1.169 84 A CA 1.759 53.696 52.037 -0.166 0.000 0.635 84 A CB -0.537 18.264 19.000 -0.332 0.000 0.810 84 A HN 0.484 nan 8.150 nan 0.000 0.446 85 S N 0.225 115.840 115.700 -0.142 0.000 2.423 85 S HA -0.115 4.355 4.470 0.000 0.000 0.231 85 S C 1.816 176.387 174.600 -0.048 0.000 1.014 85 S CA 1.185 59.317 58.200 -0.114 0.000 0.965 85 S CB -0.407 62.725 63.200 -0.113 0.000 0.785 85 S HN 0.789 nan 8.310 nan 0.000 0.495 86 I N 0.774 121.321 120.570 -0.038 0.000 3.035 86 I HA 0.172 4.342 4.170 0.000 0.000 0.271 86 I C 0.641 176.744 176.117 -0.023 0.000 1.190 86 I CA 1.156 62.446 61.300 -0.017 0.000 1.472 86 I CB -1.700 36.296 38.000 -0.007 0.000 1.116 86 I HN 0.502 nan 8.210 nan 0.000 0.443 87 N N 2.131 120.810 118.700 -0.035 0.000 2.705 87 N HA -0.220 4.520 4.740 0.000 0.000 0.255 87 N C -0.535 174.951 175.510 -0.040 0.000 1.008 87 N CA 0.379 53.406 53.050 -0.037 0.000 0.742 87 N CB -0.594 37.870 38.487 -0.039 0.000 0.906 87 N HN 0.460 nan 8.380 nan 0.000 0.541 88 K N 0.521 120.897 120.400 -0.040 0.000 2.110 88 K HA 0.190 4.511 4.320 0.000 0.000 0.263 88 K C 1.051 177.581 176.600 -0.116 0.000 0.975 88 K CA -0.450 55.805 56.287 -0.054 0.000 0.895 88 K CB 1.062 33.551 32.500 -0.018 0.000 1.060 88 K HN 0.169 nan 8.250 nan 0.000 0.448 89 E N 1.534 121.602 120.200 -0.220 0.000 2.077 89 E HA -0.099 4.251 4.350 0.000 0.000 0.193 89 E C -0.590 175.654 176.600 -0.593 0.000 0.989 89 E CA 1.140 57.249 56.400 -0.485 0.000 0.800 89 E CB 0.170 29.404 29.700 -0.776 0.000 0.746 89 E HN 0.410 nan 8.360 nan 0.000 0.452 90 F N 0.678 120.610 119.950 -0.030 0.000 2.434 90 F HA 0.268 4.796 4.527 0.000 0.000 0.367 90 F C -0.388 175.341 175.800 -0.119 0.000 1.093 90 F CA -0.887 57.054 58.000 -0.098 0.000 1.085 90 F CB 1.597 40.541 39.000 -0.095 0.000 1.322 90 F HN -0.138 nan 8.300 nan 0.000 0.452 91 S N 1.834 117.537 115.700 0.005 0.000 2.588 91 S HA 0.939 5.409 4.470 0.000 0.000 0.275 91 S C -0.870 173.696 174.600 -0.057 0.000 1.130 91 S CA -0.790 57.397 58.200 -0.022 0.000 0.855 91 S CB 2.083 65.275 63.200 -0.014 0.000 1.116 91 S HN 0.604 nan 8.310 nan 0.000 0.472 92 V N -0.887 118.998 119.914 -0.050 0.000 3.181 92 V HA 0.794 4.914 4.120 0.000 0.000 0.308 92 V C -0.451 175.637 176.094 -0.011 0.000 1.214 92 V CA -1.294 60.980 62.300 -0.042 0.000 1.053 92 V CB 1.357 33.138 31.823 -0.070 0.000 1.069 92 V HN 1.327 nan 8.190 nan 0.000 0.441 93 I N 0.981 121.558 120.570 0.011 0.000 2.428 93 I HA 0.643 4.813 4.170 0.000 0.000 0.296 93 I C 0.564 176.702 176.117 0.036 0.000 0.985 93 I CA -0.549 60.769 61.300 0.030 0.000 1.260 93 I CB 1.734 39.767 38.000 0.055 0.000 1.389 93 I HN 0.938 nan 8.210 nan 0.000 0.484 94 I N 2.027 122.617 120.570 0.034 0.000 4.154 94 I HA 0.687 4.857 4.170 0.000 0.000 0.334 94 I C 0.381 176.520 176.117 0.036 0.000 1.371 94 I CA -0.184 61.133 61.300 0.029 0.000 1.110 94 I CB 0.596 38.605 38.000 0.015 0.000 1.085 94 I HN 0.767 nan 8.210 nan 0.000 0.398 95 G N 0.722 109.553 108.800 0.052 0.000 2.556 95 G HA2 0.550 4.510 3.960 0.000 0.000 0.294 95 G HA3 0.550 4.510 3.960 0.000 0.000 0.294 95 G C -1.392 173.553 174.900 0.075 0.000 1.516 95 G CA 0.023 45.153 45.100 0.051 0.000 0.824 95 G HN 0.342 nan 8.290 nan 0.000 0.535 96 S N -0.557 115.191 115.700 0.080 0.000 2.570 96 S HA 0.822 5.292 4.470 0.000 0.000 0.270 96 S C -1.269 173.342 174.600 0.018 0.000 1.149 96 S CA -1.057 57.200 58.200 0.096 0.000 0.837 96 S CB 2.613 65.977 63.200 0.273 0.000 1.124 96 S HN 0.924 nan 8.310 nan 0.000 0.465 97 K N 0.811 121.183 120.400 -0.048 0.000 2.640 97 K HA 0.673 4.994 4.320 0.000 0.000 0.245 97 K C -1.739 174.646 176.600 -0.358 0.000 0.962 97 K CA -0.152 56.020 56.287 -0.192 0.000 0.896 97 K CB 0.857 33.252 32.500 -0.174 0.000 1.147 97 K HN 0.878 nan 8.250 nan 0.000 0.445 98 C N 3.919 122.942 119.300 -0.463 0.000 2.493 98 C HA 0.663 5.123 4.460 0.000 0.000 0.326 98 C C -1.119 173.282 174.990 -0.983 0.000 1.200 98 C CA -0.758 57.861 59.018 -0.665 0.000 1.739 98 C CB 0.289 27.792 27.740 -0.395 0.000 2.300 98 C HN 0.758 nan 8.230 nan 0.000 0.500 99 F N 1.501 120.991 119.950 -0.766 0.000 2.507 99 F HA 0.591 5.118 4.527 0.001 0.000 0.325 99 F C -0.368 174.823 175.800 -1.014 0.000 1.116 99 F CA -0.686 56.901 58.000 -0.689 0.000 0.930 99 F CB 0.848 39.474 39.000 -0.623 0.000 1.146 99 F HN 0.392 nan 8.300 nan 0.000 0.447 100 F N 3.546 123.385 119.950 -0.186 0.000 2.325 100 F HA 0.328 4.855 4.527 0.000 0.000 0.369 100 F C 0.183 175.933 175.800 -0.084 0.000 1.095 100 F CA -0.793 57.154 58.000 -0.089 0.000 1.082 100 F CB 0.354 39.386 39.000 0.053 0.000 1.289 100 F HN 0.450 nan 8.300 nan 0.000 0.462 101 Y N 1.684 122.122 120.300 0.230 0.000 2.395 101 Y HA 0.352 4.902 4.550 0.000 0.000 0.293 101 Y C 1.217 177.192 175.900 0.126 0.000 1.123 101 Y CA 0.034 58.213 58.100 0.132 0.000 1.227 101 Y CB -0.162 38.328 38.460 0.049 0.000 1.012 101 Y HN 0.473 nan 8.280 nan 0.000 0.552 102 A N -0.067 122.918 122.820 0.276 0.000 2.589 102 A HA 0.606 4.926 4.320 0.000 0.000 0.296 102 A C -2.782 174.905 177.584 0.172 0.000 1.062 102 A CA -1.347 50.805 52.037 0.191 0.000 0.686 102 A CB 0.611 19.704 19.000 0.155 0.000 1.282 102 A HN -0.092 nan 8.150 nan 0.000 0.404 103 P HA 0.594 nan 4.420 nan 0.000 0.281 103 P C -0.813 176.545 177.300 0.098 0.000 1.249 103 P CA -0.348 62.814 63.100 0.103 0.000 0.810 103 P CB 0.687 32.427 31.700 0.067 0.000 1.008 104 L N 1.527 122.807 121.223 0.095 0.000 2.439 104 L HA 0.377 4.717 4.340 0.000 0.000 0.261 104 L C 0.981 177.890 176.870 0.066 0.000 1.153 104 L CA 0.276 55.164 54.840 0.079 0.000 0.808 104 L CB 0.103 42.206 42.059 0.074 0.000 1.126 104 L HN 0.437 nan 8.230 nan 0.000 0.460 105 K N 1.509 121.941 120.400 0.054 0.000 2.259 105 K HA 0.455 4.775 4.320 0.000 0.000 0.252 105 K C -0.988 175.631 176.600 0.032 0.000 0.936 105 K CA -1.022 55.291 56.287 0.044 0.000 0.810 105 K CB 1.466 33.991 32.500 0.043 0.000 1.143 105 K HN 0.400 nan 8.250 nan 0.000 0.427 106 L N 3.721 124.959 121.223 0.024 0.000 2.578 106 L HA 0.128 4.468 4.340 0.000 0.000 0.279 106 L C 0.946 177.823 176.870 0.012 0.000 1.227 106 L CA 2.386 57.231 54.840 0.009 0.000 0.900 106 L CB 0.320 42.381 42.059 0.003 0.000 1.144 106 L HN 1.013 nan 8.230 nan 0.000 0.496 107 G N 2.394 111.197 108.800 0.006 0.000 2.259 107 G HA2 -0.220 3.740 3.960 0.000 0.000 0.217 107 G HA3 -0.220 3.740 3.960 0.000 0.000 0.217 107 G C 0.089 175.003 174.900 0.022 0.000 1.001 107 G CA 0.039 45.148 45.100 0.015 0.000 0.627 107 G HN 0.655 nan 8.290 nan 0.000 0.501 108 D N 0.746 121.158 120.400 0.021 0.000 2.372 108 D HA 0.478 5.119 4.640 0.000 0.000 0.243 108 D C 0.534 176.831 176.300 -0.006 0.000 1.121 108 D CA 0.240 54.255 54.000 0.024 0.000 0.898 108 D CB 1.815 42.635 40.800 0.034 0.000 1.202 108 D HN 0.323 nan 8.370 nan 0.000 0.428 109 V N 2.539 122.440 119.914 -0.021 0.000 2.384 109 V HA 0.260 4.380 4.120 0.000 0.000 0.287 109 V C -0.053 175.977 176.094 -0.107 0.000 1.020 109 V CA -1.012 61.214 62.300 -0.123 0.000 0.850 109 V CB 1.423 33.075 31.823 -0.285 0.000 0.987 109 V HN 0.296 nan 8.190 nan 0.000 0.436 110 L N 4.895 126.060 121.223 -0.097 0.000 2.292 110 L HA 0.546 4.886 4.340 0.000 0.000 0.284 110 L C 0.112 176.936 176.870 -0.076 0.000 1.065 110 L CA 0.240 55.054 54.840 -0.042 0.000 0.806 110 L CB 1.114 43.160 42.059 -0.021 0.000 1.175 110 L HN 0.757 nan 8.230 nan 0.000 0.431 111 E N 5.902 126.100 120.200 -0.003 0.000 2.129 111 E HA 0.501 4.851 4.350 0.000 0.000 0.268 111 E C -1.381 175.250 176.600 0.051 0.000 0.900 111 E CA -0.726 55.671 56.400 -0.004 0.000 0.755 111 E CB 1.542 31.259 29.700 0.029 0.000 1.117 111 E HN 0.332 nan 8.360 nan 0.000 0.410 112 L N 1.894 123.117 121.223 -0.001 0.000 2.334 112 L HA 0.443 4.783 4.340 0.000 0.000 0.273 112 L C 0.079 176.935 176.870 -0.024 0.000 1.013 112 L CA -0.499 54.354 54.840 0.022 0.000 0.816 112 L CB 1.322 43.362 42.059 -0.032 0.000 1.278 112 L HN 0.483 nan 8.230 nan 0.000 0.431 113 E N 0.951 121.166 120.200 0.025 0.000 2.248 113 E HA 0.815 5.165 4.350 0.000 0.000 0.267 113 E C -1.276 175.303 176.600 -0.035 0.000 0.877 113 E CA -0.919 55.456 56.400 -0.043 0.000 0.759 113 E CB 2.483 32.262 29.700 0.132 0.000 1.182 113 E HN 0.689 nan 8.360 nan 0.000 0.418 114 A N 3.684 126.354 122.820 -0.250 0.000 2.356 114 A HA 0.534 4.855 4.320 0.000 0.000 0.310 114 A C -1.291 176.157 177.584 -0.227 0.000 1.075 114 A CA -0.621 51.331 52.037 -0.140 0.000 0.746 114 A CB 0.907 19.806 19.000 -0.168 0.000 1.221 114 A HN 0.641 nan 8.150 nan 0.000 0.443 115 H N 1.422 120.521 119.070 0.048 0.000 2.609 115 H HA 0.558 5.114 4.556 0.000 0.000 0.344 115 H C -0.144 175.225 175.328 0.069 0.000 1.040 115 H CA -0.306 55.807 56.048 0.109 0.000 1.216 115 H CB 2.069 31.913 29.762 0.136 0.000 1.529 115 H HN 0.846 nan 8.280 nan 0.000 0.519 116 A N 4.828 127.744 122.820 0.161 0.000 2.301 116 A HA 0.451 4.771 4.320 0.000 0.000 0.298 116 A C 0.270 177.936 177.584 0.138 0.000 1.185 116 A CA -0.584 51.522 52.037 0.115 0.000 0.830 116 A CB 0.323 19.369 19.000 0.076 0.000 1.112 116 A HN 0.600 nan 8.150 nan 0.000 0.508 117 L N 1.688 122.985 121.223 0.123 0.000 2.479 117 L HA 0.371 4.711 4.340 0.000 0.000 0.249 117 L C 0.781 177.777 176.870 0.210 0.000 1.178 117 L CA -0.893 54.031 54.840 0.139 0.000 0.811 117 L CB 0.021 42.145 42.059 0.108 0.000 1.187 117 L HN 0.665 nan 8.230 nan 0.000 0.480 118 F N 1.372 121.340 119.950 0.029 0.000 1.963 118 F HA -0.274 4.253 4.527 0.000 0.000 0.229 118 F C 1.068 176.881 175.800 0.022 0.000 0.616 118 F CA 0.448 58.462 58.000 0.023 0.000 0.832 118 F CB -0.422 38.589 39.000 0.017 0.000 0.796 118 F HN 0.560 nan 8.300 nan 0.000 0.633 119 D N 2.219 122.606 120.400 -0.022 0.000 2.398 119 D HA 0.020 4.660 4.640 0.000 0.000 0.264 119 D C 1.230 177.479 176.300 -0.084 0.000 1.263 119 D CA 0.039 54.016 54.000 -0.039 0.000 1.037 119 D CB 0.275 41.056 40.800 -0.031 0.000 1.101 119 D HN 0.653 nan 8.370 nan 0.000 0.551 120 E N -0.510 119.662 120.200 -0.047 0.000 1.987 120 E HA -0.282 4.068 4.350 0.000 0.000 0.214 120 E C 1.635 178.202 176.600 -0.054 0.000 1.012 120 E CA 3.072 59.452 56.400 -0.033 0.000 0.881 120 E CB -0.227 29.461 29.700 -0.019 0.000 0.806 120 E HN 0.676 nan 8.360 nan 0.000 0.516 121 T N -1.021 113.496 114.554 -0.062 0.000 2.982 121 T HA -0.369 3.981 4.350 0.000 0.000 0.224 121 T C 1.098 175.766 174.700 -0.053 0.000 1.215 121 T CA 1.679 63.742 62.100 -0.062 0.000 1.098 121 T CB -1.518 67.296 68.868 -0.090 0.000 0.804 121 T HN 0.152 nan 8.240 nan 0.000 0.523 122 S N 2.102 117.762 115.700 -0.068 0.000 2.537 122 S HA 0.205 4.675 4.470 0.000 0.000 0.286 122 S C 1.372 175.957 174.600 -0.025 0.000 1.299 122 S CA -0.649 57.522 58.200 -0.048 0.000 1.067 122 S CB 1.111 64.279 63.200 -0.053 0.000 0.864 122 S HN 0.376 nan 8.310 nan 0.000 0.494 123 K N 2.273 122.663 120.400 -0.017 0.000 2.155 123 K HA 0.047 4.367 4.320 0.000 0.000 0.203 123 K C 0.175 176.772 176.600 -0.004 0.000 1.052 123 K CA 0.908 57.191 56.287 -0.008 0.000 0.948 123 K CB 0.080 32.576 32.500 -0.007 0.000 0.728 123 K HN 0.473 nan 8.250 nan 0.000 0.448 124 K N 1.979 122.377 120.400 -0.004 0.000 2.211 124 K HA 0.239 4.559 4.320 0.000 0.000 0.275 124 K C -0.089 176.517 176.600 0.009 0.000 1.024 124 K CA -0.333 55.956 56.287 0.003 0.000 0.887 124 K CB 1.234 33.736 32.500 0.004 0.000 1.084 124 K HN -0.067 nan 8.250 nan 0.000 0.463 125 R N 2.043 122.552 120.500 0.015 0.000 2.744 125 R HA 0.350 4.691 4.340 0.000 0.000 0.279 125 R C -1.066 175.253 176.300 0.031 0.000 0.977 125 R CA -1.006 55.110 56.100 0.027 0.000 0.906 125 R CB 1.614 31.930 30.300 0.028 0.000 1.197 125 R HN 0.528 nan 8.270 nan 0.000 0.463 126 D N 1.292 121.718 120.400 0.044 0.000 2.168 126 D HA 0.393 5.033 4.640 0.000 0.000 0.246 126 D C -0.588 175.741 176.300 0.050 0.000 1.050 126 D CA -0.417 53.609 54.000 0.042 0.000 0.857 126 D CB 2.373 43.200 40.800 0.044 0.000 1.169 126 D HN 0.055 nan 8.370 nan 0.000 0.453 127 V N 3.207 123.145 119.914 0.040 0.000 2.487 127 V HA 0.251 4.371 4.120 0.000 0.000 0.298 127 V C 0.182 176.307 176.094 0.051 0.000 1.028 127 V CA -0.911 61.417 62.300 0.047 0.000 0.860 127 V CB 1.971 33.806 31.823 0.020 0.000 0.991 127 V HN 0.237 nan 8.190 nan 0.000 0.427 128 K N 3.633 124.083 120.400 0.082 0.000 2.262 128 K HA 0.537 4.857 4.320 0.000 0.000 0.282 128 K C -0.775 175.890 176.600 0.108 0.000 1.066 128 K CA -0.208 56.127 56.287 0.081 0.000 0.901 128 K CB 1.740 34.292 32.500 0.086 0.000 1.089 128 K HN 0.473 nan 8.250 nan 0.000 0.476 129 V N 3.737 123.702 119.914 0.085 0.000 2.483 129 V HA 0.440 4.560 4.120 0.000 0.000 0.295 129 V C -0.040 176.151 176.094 0.162 0.000 1.035 129 V CA -1.025 61.358 62.300 0.139 0.000 0.896 129 V CB 1.752 33.686 31.823 0.185 0.000 0.986 129 V HN 0.519 nan 8.190 nan 0.000 0.447 130 V N 1.284 121.330 119.914 0.220 0.000 2.789 130 V HA 1.054 5.174 4.120 0.000 0.000 0.311 130 V C 0.034 176.339 176.094 0.351 0.000 1.073 130 V CA -0.394 62.061 62.300 0.259 0.000 0.921 130 V CB 1.708 33.681 31.823 0.251 0.000 1.009 130 V HN 0.987 nan 8.190 nan 0.000 0.426 131 G N 2.298 111.330 108.800 0.386 0.000 2.513 131 G HA2 0.711 4.671 3.960 0.000 0.000 0.317 131 G HA3 0.711 4.671 3.960 0.000 0.000 0.317 131 G C -1.131 173.914 174.900 0.243 0.000 1.277 131 G CA -0.593 44.696 45.100 0.316 0.000 0.955 131 G HN 0.924 nan 8.290 nan 0.000 0.484 132 H N 0.389 119.528 119.070 0.114 0.000 2.622 132 H HA 0.472 5.028 4.556 0.000 0.000 0.363 132 H C -1.046 174.331 175.328 0.080 0.000 1.151 132 H CA -0.612 55.500 56.048 0.106 0.000 1.184 132 H CB 2.946 32.765 29.762 0.094 0.000 1.643 132 H HN 0.245 nan 8.280 nan 0.000 0.531 133 V N 4.246 124.266 119.914 0.177 0.000 2.334 133 V HA 0.111 4.231 4.120 0.000 0.000 0.281 133 V C 0.322 176.503 176.094 0.146 0.000 1.016 133 V CA -0.457 61.923 62.300 0.132 0.000 0.832 133 V CB 0.765 32.646 31.823 0.097 0.000 0.999 133 V HN 0.879 nan 8.190 nan 0.000 0.439 134 K N 3.121 123.614 120.400 0.155 0.000 1.751 134 K HA -0.317 4.003 4.320 0.000 0.000 0.134 134 K C 0.800 177.504 176.600 0.174 0.000 1.167 134 K CA 1.740 58.116 56.287 0.148 0.000 0.330 134 K CB -0.594 31.974 32.500 0.113 0.000 0.663 134 K HN 0.646 nan 8.250 nan 0.000 0.817 135 E N 1.243 121.532 120.200 0.148 0.000 2.479 135 E HA 0.126 4.476 4.350 0.000 0.000 0.193 135 E C -0.159 176.557 176.600 0.194 0.000 1.049 135 E CA 0.150 56.655 56.400 0.176 0.000 0.870 135 E CB 0.109 29.874 29.700 0.109 0.000 0.944 135 E HN 0.301 nan 8.360 nan 0.000 0.492 136 I N -0.897 119.756 120.570 0.138 0.000 2.336 136 I HA 0.428 4.598 4.170 0.000 0.000 0.292 136 I C 0.196 176.272 176.117 -0.069 0.000 0.991 136 I CA -0.938 60.390 61.300 0.047 0.000 1.227 136 I CB 1.354 39.380 38.000 0.043 0.000 1.366 136 I HN -0.201 nan 8.210 nan 0.000 0.466 140 E N 3.363 122.887 120.200 -1.128 0.000 2.308 140 E HA 0.725 5.075 4.350 0.000 0.000 0.275 140 E C -1.365 174.618 176.600 -1.028 0.000 0.890 140 E CA -0.968 55.006 56.400 -0.710 0.000 0.754 140 E CB 2.393 32.024 29.700 -0.115 0.000 1.207 140 E HN 1.142 nan 8.360 nan 0.000 0.426 141 G N 1.338 109.759 108.800 -0.631 0.000 2.667 141 G HA2 0.408 4.369 3.960 0.000 0.000 0.294 141 G HA3 0.408 4.369 3.960 0.000 0.000 0.294 141 G C -1.290 173.526 174.900 -0.139 0.000 1.467 141 G CA -0.483 44.354 45.100 -0.437 0.000 0.852 141 G HN 0.313 nan 8.290 nan 0.000 0.521 142 T N 1.413 115.912 114.554 -0.092 0.000 2.797 142 T HA 0.639 4.989 4.350 0.000 0.000 0.279 142 T C -0.096 174.601 174.700 -0.005 0.000 0.991 142 T CA -0.147 61.939 62.100 -0.024 0.000 0.979 142 T CB 0.936 69.799 68.868 -0.008 0.000 0.943 142 T HN 0.371 nan 8.240 nan 0.000 0.444 143 I N 2.740 123.315 120.570 0.009 0.000 2.498 143 I HA 0.345 4.516 4.170 0.000 0.000 0.290 143 I C -0.090 176.039 176.117 0.019 0.000 1.032 143 I CA -0.833 60.477 61.300 0.017 0.000 1.073 143 I CB 2.383 40.373 38.000 -0.017 0.000 1.251 143 I HN 0.446 nan 8.210 nan 0.000 0.426 144 Q N 5.191 125.007 119.800 0.028 0.000 2.360 144 Q HA 0.474 4.814 4.340 0.000 0.000 0.254 144 Q C -1.434 174.577 176.000 0.020 0.000 0.975 144 Q CA -0.456 55.362 55.803 0.024 0.000 0.912 144 Q CB 1.497 30.250 28.738 0.025 0.000 1.212 144 Q HN 0.478 nan 8.270 nan 0.000 0.452 145 V N 4.386 124.308 119.914 0.014 0.000 2.483 145 V HA 0.487 4.607 4.120 0.000 0.000 0.295 145 V C -0.404 175.693 176.094 0.004 0.000 1.035 145 V CA -0.682 61.622 62.300 0.007 0.000 0.896 145 V CB 1.842 33.666 31.823 0.003 0.000 0.986 145 V HN 0.531 nan 8.190 nan 0.000 0.447 146 V N 3.842 123.755 119.914 -0.002 0.000 2.540 146 V HA 0.639 4.759 4.120 0.000 0.000 0.302 146 V C 0.003 176.092 176.094 -0.008 0.000 1.035 146 V CA -0.389 61.908 62.300 -0.005 0.000 0.873 146 V CB 2.227 34.044 31.823 -0.010 0.000 0.992 146 V HN 1.014 nan 8.190 nan 0.000 0.428 147 S N 2.614 118.314 115.700 -0.000 0.000 2.607 147 S HA 0.935 5.405 4.470 0.000 0.000 0.303 147 S C -0.264 174.347 174.600 0.018 0.000 1.086 147 S CA -0.389 57.819 58.200 0.014 0.000 0.995 147 S CB 2.205 65.418 63.200 0.021 0.000 1.084 147 S HN 0.977 nan 8.310 nan 0.000 0.507 148 T N -1.828 112.755 114.554 0.047 0.000 2.864 148 T HA 0.555 4.905 4.350 0.000 0.000 0.289 148 T C -0.746 174.011 174.700 0.094 0.000 1.082 148 T CA -0.719 61.397 62.100 0.027 0.000 1.009 148 T CB 1.148 69.989 68.868 -0.044 0.000 1.234 148 T HN 0.418 nan 8.240 nan 0.000 0.526 149 D N -0.446 119.974 120.400 0.034 0.000 2.349 149 D HA 0.267 4.908 4.640 0.000 0.000 0.215 149 D C 0.305 176.615 176.300 0.016 0.000 1.016 149 D CA 0.279 54.323 54.000 0.073 0.000 0.870 149 D CB 0.334 41.148 40.800 0.024 0.000 0.917 149 D HN 0.773 nan 8.370 nan 0.000 0.524 150 E N -0.384 119.654 120.200 -0.269 0.000 2.381 150 E HA 0.040 4.390 4.350 0.000 0.000 0.286 150 E C -1.033 174.985 176.600 -0.970 0.000 0.960 150 E CA -0.705 55.263 56.400 -0.719 0.000 0.793 150 E CB 0.998 30.515 29.700 -0.305 0.000 1.225 150 E HN 0.002 nan 8.360 nan 0.000 0.420 151 H N 4.614 122.675 119.070 -1.682 0.000 3.134 151 H HA -0.068 4.488 4.556 0.000 0.000 0.326 151 H C 1.424 176.527 175.328 -0.375 0.000 1.017 151 H CA 0.983 56.553 56.048 -0.798 0.000 1.359 151 H CB 0.821 30.344 29.762 -0.397 0.000 1.300 151 H HN 0.447 nan 8.280 nan 0.000 0.596 152 I N 4.432 124.691 120.570 -0.519 0.000 2.208 152 I HA -0.310 3.861 4.170 0.000 0.000 0.245 152 I C 2.365 178.432 176.117 -0.082 0.000 1.097 152 I CA 1.203 62.305 61.300 -0.331 0.000 1.363 152 I CB -1.724 35.992 38.000 -0.473 0.000 1.051 152 I HN 0.496 nan 8.210 nan 0.000 0.413 153 F N 1.859 121.897 119.950 0.147 0.000 2.641 153 F HA -0.045 4.482 4.527 0.000 0.000 0.298 153 F C 1.105 176.938 175.800 0.055 0.000 1.146 153 F CA 0.021 58.096 58.000 0.124 0.000 1.464 153 F CB -0.151 38.953 39.000 0.173 0.000 1.101 153 F HN 0.111 nan 8.300 nan 0.000 0.585 154 K N 0.000 120.496 120.400 0.159 0.000 2.780 154 K HA 0.000 4.320 4.320 0.000 0.000 0.191 154 K CA 0.000 56.313 56.287 0.043 0.000 0.838 154 K CB 0.000 32.519 32.500 0.031 0.000 1.064 154 K HN 0.000 nan 8.250 nan 0.000 0.543