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 1f2q_1_A DATA FIRST_RESID 4 DATA SEQUENCE KPKVSLNPPW NRIFKGENVT LTcNGNNFXX XXSTKWFHNG SLSEETNSSL DATA SEQUENCE NIVNAKFEDS GEYKcQHQQV NESEPVYLEV FSDWLLLQAS AEVVMEGQPL DATA SEQUENCE FLRcHGWRNW DVYKVIYYKD GEALKYWYEN HNISITNATV EDSGTYYcTG DATA SEQUENCE KVWQLDYESE PLNITVIKAP R 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 4 K HA 0.000 nan 4.320 nan 0.000 0.191 4 K C 0.000 176.597 176.600 -0.005 0.000 0.988 4 K CA 0.000 56.287 56.287 0.000 0.000 0.838 4 K CB 0.000 32.500 32.500 0.001 0.000 1.064 5 P HA 0.333 nan 4.420 nan 0.000 0.293 5 P C -1.212 176.067 177.300 -0.036 0.000 1.304 5 P CA -0.572 62.505 63.100 -0.038 0.000 0.767 5 P CB 1.104 32.767 31.700 -0.061 0.000 1.247 6 K N -0.610 119.764 120.400 -0.043 0.000 2.525 6 K HA 0.406 4.729 4.320 0.005 0.000 0.254 6 K C -1.400 175.195 176.600 -0.008 0.000 0.934 6 K CA -0.763 55.512 56.287 -0.019 0.000 0.802 6 K CB 2.065 34.559 32.500 -0.010 0.000 1.295 6 K HN 0.085 nan 8.250 nan 0.000 0.433 7 V N 3.286 123.217 119.914 0.029 0.000 2.498 7 V HA 0.314 4.438 4.120 0.005 0.000 0.279 7 V C -0.141 175.988 176.094 0.058 0.000 1.048 7 V CA -0.293 62.063 62.300 0.093 0.000 0.967 7 V CB 1.075 33.008 31.823 0.184 0.000 0.988 7 V HN 0.874 nan 8.190 nan 0.000 0.473 8 S N 5.925 121.652 115.700 0.046 0.000 2.566 8 S HA 0.842 5.316 4.470 0.005 0.000 0.298 8 S C -0.984 173.593 174.600 -0.038 0.000 1.083 8 S CA -0.931 57.262 58.200 -0.011 0.000 0.978 8 S CB 1.769 64.948 63.200 -0.034 0.000 1.073 8 S HN 0.450 nan 8.310 nan 0.000 0.491 9 L N 1.777 122.950 121.223 -0.084 0.000 2.334 9 L HA 0.679 5.022 4.340 0.005 0.000 0.273 9 L C -0.599 176.175 176.870 -0.159 0.000 1.013 9 L CA -0.881 53.886 54.840 -0.120 0.000 0.816 9 L CB 1.495 43.483 42.059 -0.119 0.000 1.278 9 L HN 0.819 nan 8.230 nan 0.000 0.431 10 N N 2.063 120.671 118.700 -0.153 0.000 2.558 10 N HA 0.437 5.180 4.740 0.005 0.000 0.285 10 N C -2.824 172.606 175.510 -0.134 0.000 1.112 10 N CA -1.205 51.748 53.050 -0.161 0.000 0.857 10 N CB 2.217 40.624 38.487 -0.133 0.000 1.376 10 N HN 0.186 nan 8.380 nan 0.000 0.526 11 P HA 0.189 nan 4.420 nan 0.000 0.271 11 P C -1.948 175.140 177.300 -0.352 0.000 1.244 11 P CA -0.939 62.028 63.100 -0.221 0.000 0.793 11 P CB 0.478 32.125 31.700 -0.088 0.000 0.984 12 P HA -0.109 nan 4.420 nan 0.000 0.218 12 P C -0.516 176.447 177.300 -0.561 0.000 1.149 12 P CA 0.921 63.599 63.100 -0.703 0.000 0.817 12 P CB -0.154 30.937 31.700 -1.015 0.000 0.785 13 W N 2.113 123.366 121.300 -0.079 0.000 2.322 13 W HA 0.070 4.733 4.660 0.005 0.000 0.328 13 W C 1.457 177.963 176.519 -0.022 0.000 1.395 13 W CA -0.632 56.678 57.345 -0.058 0.000 1.267 13 W CB -0.568 28.829 29.460 -0.106 0.000 1.259 13 W HN 0.058 nan 8.180 nan 0.000 0.560 14 N N 2.548 121.381 118.700 0.222 0.000 2.280 14 N HA 0.010 4.753 4.740 0.005 0.000 0.192 14 N C -0.238 175.413 175.510 0.235 0.000 1.109 14 N CA -0.049 53.110 53.050 0.180 0.000 0.855 14 N CB 0.189 38.779 38.487 0.172 0.000 0.974 14 N HN 0.499 nan 8.380 nan 0.000 0.482 15 R N 1.357 122.018 120.500 0.268 0.000 2.388 15 R HA 0.520 4.863 4.340 0.005 0.000 0.314 15 R C -0.275 176.153 176.300 0.213 0.000 0.959 15 R CA -0.582 55.724 56.100 0.345 0.000 0.851 15 R CB 1.522 32.007 30.300 0.308 0.000 1.168 15 R HN 0.228 nan 8.270 nan 0.000 0.472 16 I N -1.865 118.853 120.570 0.247 0.000 3.108 16 I HA 0.588 4.761 4.170 0.005 0.000 0.312 16 I C -0.788 175.455 176.117 0.210 0.000 1.095 16 I CA -1.331 60.038 61.300 0.115 0.000 1.000 16 I CB 1.793 39.862 38.000 0.116 0.000 1.229 16 I HN 0.254 nan 8.210 nan 0.000 0.454 17 F N 1.576 121.643 119.950 0.195 0.000 2.399 17 F HA 0.321 4.849 4.527 0.002 0.000 0.342 17 F C 0.889 176.722 175.800 0.054 0.000 1.106 17 F CA -0.630 57.464 58.000 0.157 0.000 1.196 17 F CB 1.155 40.087 39.000 -0.113 0.000 1.163 17 F HN 0.517 nan 8.300 nan 0.000 0.547 18 K N 1.802 122.434 120.400 0.387 0.000 2.511 18 K HA 0.195 4.518 4.320 0.005 0.000 0.280 18 K C 0.934 177.513 176.600 -0.035 0.000 1.008 18 K CA 1.147 57.503 56.287 0.115 0.000 1.050 18 K CB 0.041 32.566 32.500 0.041 0.000 0.889 18 K HN 0.892 nan 8.250 nan 0.000 0.484 19 G N 2.591 111.347 108.800 -0.072 0.000 2.195 19 G HA2 -0.245 3.719 3.960 0.005 0.000 0.246 19 G HA3 -0.245 3.719 3.960 0.005 0.000 0.246 19 G C -0.203 174.626 174.900 -0.117 0.000 0.984 19 G CA 0.249 45.277 45.100 -0.120 0.000 0.633 19 G HN 0.672 nan 8.290 nan 0.000 0.525 20 E N 0.471 120.629 120.200 -0.070 0.000 2.312 20 E HA 0.486 4.839 4.350 0.005 0.000 0.259 20 E C -0.275 176.300 176.600 -0.042 0.000 1.122 20 E CA -0.738 55.632 56.400 -0.049 0.000 0.922 20 E CB 0.499 30.208 29.700 0.016 0.000 1.109 20 E HN 0.249 nan 8.360 nan 0.000 0.442 21 N N 0.298 118.971 118.700 -0.045 0.000 2.370 21 N HA 0.477 5.220 4.740 0.005 0.000 0.303 21 N C -1.418 174.057 175.510 -0.058 0.000 1.103 21 N CA -0.482 52.532 53.050 -0.060 0.000 0.848 21 N CB 2.235 40.681 38.487 -0.068 0.000 1.235 21 N HN 0.166 nan 8.380 nan 0.000 0.496 22 V N 0.620 120.479 119.914 -0.091 0.000 2.891 22 V HA 0.456 4.579 4.120 0.005 0.000 0.304 22 V C -1.083 174.910 176.094 -0.168 0.000 1.171 22 V CA -0.340 61.895 62.300 -0.109 0.000 0.943 22 V CB 2.142 33.907 31.823 -0.096 0.000 1.037 22 V HN 0.695 nan 8.190 nan 0.000 0.427 23 T N 7.750 122.204 114.554 -0.167 0.000 2.824 23 T HA 0.638 4.991 4.350 0.005 0.000 0.280 23 T C -0.581 173.990 174.700 -0.217 0.000 0.995 23 T CA -0.318 61.663 62.100 -0.198 0.000 1.009 23 T CB 1.081 69.860 68.868 -0.148 0.000 0.955 23 T HN 0.556 nan 8.240 nan 0.000 0.452 24 L N 3.182 124.220 121.223 -0.308 0.000 2.313 24 L HA 0.537 4.880 4.340 0.005 0.000 0.283 24 L C 0.142 176.977 176.870 -0.059 0.000 1.013 24 L CA -0.756 53.928 54.840 -0.260 0.000 0.816 24 L CB 1.535 43.269 42.059 -0.542 0.000 1.236 24 L HN 0.566 nan 8.230 nan 0.000 0.419 25 T N 1.328 115.959 114.554 0.128 0.000 2.829 25 T HA 0.241 4.594 4.350 0.005 0.000 0.280 25 T C -0.445 174.410 174.700 0.260 0.000 0.999 25 T CA -0.330 61.899 62.100 0.214 0.000 0.983 25 T CB 1.876 70.773 68.868 0.048 0.000 0.968 25 T HN 0.598 nan 8.240 nan 0.000 0.446 26 c N 4.109 122.831 118.600 0.204 0.000 2.534 26 c HA 0.355 4.928 4.570 0.005 0.000 0.385 26 c C 1.242 175.287 174.090 -0.075 0.000 1.264 26 c CA -0.505 55.780 56.329 -0.074 0.000 2.342 26 c CB -0.380 41.953 42.510 -0.294 0.000 2.564 26 c HN 0.910 nan 8.230 nan 0.000 0.603 27 N N 1.479 120.118 118.700 -0.101 0.000 2.071 27 N HA -0.106 4.638 4.740 0.005 0.000 0.254 27 N C 1.154 176.589 175.510 -0.124 0.000 1.227 27 N CA 1.304 54.294 53.050 -0.100 0.000 0.851 27 N CB 0.322 38.749 38.487 -0.100 0.000 1.062 27 N HN 0.957 nan 8.380 nan 0.000 0.471 28 G N 0.587 109.328 108.800 -0.098 0.000 2.712 28 G HA2 -0.121 3.843 3.960 0.005 0.000 0.212 28 G HA3 -0.121 3.843 3.960 0.005 0.000 0.212 28 G C 1.098 175.957 174.900 -0.069 0.000 1.142 28 G CA 0.026 45.062 45.100 -0.108 0.000 0.789 28 G HN 0.571 nan 8.290 nan 0.000 0.535 29 N N 0.963 119.646 118.700 -0.028 0.000 2.494 29 N HA -0.039 4.704 4.740 0.005 0.000 0.182 29 N C 0.450 176.052 175.510 0.153 0.000 1.076 29 N CA 0.101 53.220 53.050 0.115 0.000 0.908 29 N CB -0.038 38.468 38.487 0.032 0.000 0.967 29 N HN 0.170 nan 8.380 nan 0.000 0.449 30 N N 0.908 119.505 118.700 -0.172 0.000 2.420 30 N HA 0.051 4.794 4.740 0.005 0.000 0.262 30 N C -0.902 174.611 175.510 0.004 0.000 1.144 30 N CA 0.155 53.042 53.050 -0.270 0.000 0.952 30 N CB 0.100 38.290 38.487 -0.495 0.000 1.081 30 N HN -0.180 nan 8.380 nan 0.000 0.480 37 T N 1.914 116.502 114.554 0.057 0.000 2.928 37 T HA 0.578 4.932 4.350 0.005 0.000 0.284 37 T C -0.534 174.132 174.700 -0.058 0.000 1.008 37 T CA -0.662 61.425 62.100 -0.021 0.000 1.057 37 T CB 0.878 69.702 68.868 -0.073 0.000 1.018 37 T HN 0.602 nan 8.240 nan 0.000 0.493 38 K N 1.456 121.766 120.400 -0.150 0.000 2.323 38 K HA 0.390 4.713 4.320 0.005 0.000 0.259 38 K C -1.404 175.052 176.600 -0.240 0.000 0.947 38 K CA -0.546 55.666 56.287 -0.124 0.000 0.819 38 K CB 1.364 33.873 32.500 0.016 0.000 1.109 38 K HN 0.534 nan 8.250 nan 0.000 0.429 39 W N 3.027 124.214 121.300 -0.188 0.000 2.606 39 W HA 0.440 5.103 4.660 0.006 0.000 0.332 39 W C -0.692 175.625 176.519 -0.336 0.000 1.052 39 W CA -0.533 56.767 57.345 -0.075 0.000 1.223 39 W CB 1.012 30.469 29.460 -0.004 0.000 1.383 39 W HN 0.355 nan 8.180 nan 0.000 0.524 40 F N 2.354 122.516 119.950 0.354 0.000 2.499 40 F HA 0.191 4.720 4.527 0.004 0.000 0.333 40 F C -0.102 175.820 175.800 0.204 0.000 1.138 40 F CA -1.021 57.108 58.000 0.214 0.000 0.945 40 F CB 0.925 39.987 39.000 0.103 0.000 1.181 40 F HN 0.211 nan 8.300 nan 0.000 0.435 41 H N 4.387 123.512 119.070 0.092 0.000 2.556 41 H HA 0.344 4.903 4.556 0.005 0.000 0.310 41 H C 0.301 175.547 175.328 -0.136 0.000 1.057 41 H CA -1.039 54.884 56.048 -0.209 0.000 1.264 41 H CB 0.397 30.055 29.762 -0.173 0.000 1.404 41 H HN 0.571 nan 8.280 nan 0.000 0.462 42 N N 3.795 122.364 118.700 -0.218 0.000 2.708 42 N HA -0.188 4.556 4.740 0.005 0.000 0.249 42 N C 0.985 176.463 175.510 -0.054 0.000 1.097 42 N CA 1.601 54.533 53.050 -0.198 0.000 0.710 42 N CB -1.387 36.886 38.487 -0.357 0.000 1.032 42 N HN 1.070 nan 8.380 nan 0.000 0.551 43 G N -2.598 106.237 108.800 0.057 0.000 2.159 43 G HA2 -0.293 3.671 3.960 0.005 0.000 0.256 43 G HA3 -0.293 3.671 3.960 0.005 0.000 0.256 43 G C -0.061 174.977 174.900 0.230 0.000 0.977 43 G CA 0.468 45.647 45.100 0.131 0.000 0.652 43 G HN 0.542 nan 8.290 nan 0.000 0.531 44 S N 0.164 115.971 115.700 0.177 0.000 2.433 44 S HA 0.587 5.060 4.470 0.005 0.000 0.310 44 S C 0.113 174.752 174.600 0.066 0.000 1.097 44 S CA -0.607 57.670 58.200 0.129 0.000 1.103 44 S CB 1.792 65.011 63.200 0.032 0.000 0.992 44 S HN 0.885 nan 8.310 nan 0.000 0.469 45 L N 4.272 125.471 121.223 -0.040 0.000 2.584 45 L HA 0.174 4.518 4.340 0.005 0.000 0.272 45 L C 0.583 177.347 176.870 -0.178 0.000 1.195 45 L CA 0.745 55.354 54.840 -0.386 0.000 0.920 45 L CB 0.253 42.145 42.059 -0.279 0.000 1.173 45 L HN 0.632 nan 8.230 nan 0.000 0.489 46 S N 3.205 118.806 115.700 -0.165 0.000 2.645 46 S HA 0.218 4.691 4.470 0.005 0.000 0.266 46 S C 0.907 175.492 174.600 -0.024 0.000 1.258 46 S CA -0.224 57.964 58.200 -0.021 0.000 0.990 46 S CB 0.675 63.914 63.200 0.066 0.000 0.967 46 S HN 0.827 nan 8.310 nan 0.000 0.556 47 E N 0.084 120.283 120.200 -0.002 0.000 2.442 47 E HA 0.030 4.383 4.350 0.005 0.000 0.195 47 E C -0.214 176.395 176.600 0.014 0.000 1.030 47 E CA 0.030 56.429 56.400 -0.001 0.000 0.869 47 E CB 0.188 29.886 29.700 -0.002 0.000 0.857 47 E HN 0.565 nan 8.360 nan 0.000 0.505 48 E N 1.087 121.302 120.200 0.025 0.000 2.324 48 E HA -0.022 4.332 4.350 0.005 0.000 0.271 48 E C 0.442 177.140 176.600 0.165 0.000 1.028 48 E CA 0.346 56.772 56.400 0.044 0.000 0.890 48 E CB 0.784 30.445 29.700 -0.064 0.000 1.004 48 E HN 0.041 nan 8.360 nan 0.000 0.431 49 T N 0.514 115.150 114.554 0.136 0.000 3.004 49 T HA 0.254 4.608 4.350 0.005 0.000 0.266 49 T C 0.394 175.195 174.700 0.169 0.000 0.986 49 T CA -0.543 61.646 62.100 0.148 0.000 0.902 49 T CB -0.014 68.897 68.868 0.073 0.000 1.118 49 T HN 0.220 nan 8.240 nan 0.000 0.522 50 N N 2.535 121.341 118.700 0.176 0.000 2.381 50 N HA 0.182 4.925 4.740 0.005 0.000 0.254 50 N C 1.458 177.140 175.510 0.286 0.000 1.264 50 N CA 0.461 53.606 53.050 0.159 0.000 0.942 50 N CB 1.289 39.828 38.487 0.087 0.000 1.190 50 N HN 0.380 nan 8.380 nan 0.000 0.495 51 S N -1.221 114.595 115.700 0.193 0.000 2.507 51 S HA 0.006 4.479 4.470 0.005 0.000 0.235 51 S C 0.535 175.349 174.600 0.357 0.000 0.988 51 S CA 0.256 58.580 58.200 0.208 0.000 0.944 51 S CB 0.107 63.344 63.200 0.063 0.000 0.762 51 S HN 0.356 nan 8.310 nan 0.000 0.526 52 S N 1.547 117.395 115.700 0.247 0.000 2.519 52 S HA 0.639 5.112 4.470 0.005 0.000 0.309 52 S C -1.146 173.382 174.600 -0.120 0.000 1.100 52 S CA -0.734 57.532 58.200 0.109 0.000 1.059 52 S CB 1.569 64.770 63.200 0.002 0.000 1.008 52 S HN 0.397 nan 8.310 nan 0.000 0.478 53 L N 4.663 125.590 121.223 -0.494 0.000 2.272 53 L HA 0.554 4.897 4.340 0.005 0.000 0.289 53 L C -0.788 175.779 176.870 -0.504 0.000 1.032 53 L CA -0.259 54.128 54.840 -0.755 0.000 0.810 53 L CB 0.670 41.793 42.059 -1.559 0.000 1.205 53 L HN 0.475 nan 8.230 nan 0.000 0.422 54 N N 6.378 124.871 118.700 -0.345 0.000 2.425 54 N HA 0.403 5.147 4.740 0.005 0.000 0.268 54 N C -0.847 174.517 175.510 -0.242 0.000 0.991 54 N CA -0.184 52.712 53.050 -0.256 0.000 0.931 54 N CB 1.959 40.343 38.487 -0.172 0.000 1.130 54 N HN 0.578 nan 8.380 nan 0.000 0.493 55 I N 2.650 123.079 120.570 -0.236 0.000 2.307 55 I HA 0.218 4.392 4.170 0.005 0.000 0.289 55 I C -0.221 175.818 176.117 -0.131 0.000 1.021 55 I CA -0.714 60.472 61.300 -0.191 0.000 1.224 55 I CB 1.093 38.965 38.000 -0.213 0.000 1.376 55 I HN -0.013 nan 8.210 nan 0.000 0.470 56 V N 6.353 126.204 119.914 -0.105 0.000 2.483 56 V HA 0.305 4.428 4.120 0.005 0.000 0.295 56 V C 0.266 176.317 176.094 -0.072 0.000 1.035 56 V CA -0.864 61.385 62.300 -0.084 0.000 0.896 56 V CB 1.426 33.202 31.823 -0.078 0.000 0.986 56 V HN 0.822 nan 8.190 nan 0.000 0.447 57 N N 2.285 120.943 118.700 -0.070 0.000 2.614 57 N HA -0.179 4.565 4.740 0.005 0.000 0.276 57 N C 0.303 175.774 175.510 -0.065 0.000 1.119 57 N CA 0.922 53.929 53.050 -0.071 0.000 0.742 57 N CB -0.306 38.139 38.487 -0.068 0.000 0.900 57 N HN 1.121 nan 8.380 nan 0.000 0.549 58 A N 1.379 124.168 122.820 -0.052 0.000 2.587 58 A HA 0.072 4.395 4.320 0.005 0.000 0.235 58 A C 0.769 178.324 177.584 -0.048 0.000 1.044 58 A CA 0.635 52.654 52.037 -0.029 0.000 0.754 58 A CB 0.393 19.400 19.000 0.012 0.000 0.968 58 A HN 0.426 nan 8.150 nan 0.000 0.509 59 K N 1.501 121.886 120.400 -0.025 0.000 2.221 59 K HA 0.481 4.804 4.320 0.005 0.000 0.243 59 K C 0.109 176.746 176.600 0.062 0.000 0.968 59 K CA -0.630 55.618 56.287 -0.064 0.000 0.846 59 K CB 1.240 33.727 32.500 -0.022 0.000 1.141 59 K HN 0.610 nan 8.250 nan 0.000 0.434 60 F N 1.299 121.276 119.950 0.045 0.000 2.202 60 F HA -0.200 4.335 4.527 0.012 0.000 0.301 60 F C 1.649 177.476 175.800 0.044 0.000 1.082 60 F CA 0.765 58.783 58.000 0.029 0.000 1.313 60 F CB 0.165 39.176 39.000 0.018 0.000 1.024 60 F HN 0.621 nan 8.300 nan 0.000 0.495 61 E N 0.231 120.575 120.200 0.240 0.000 2.204 61 E HA -0.182 4.171 4.350 0.005 0.000 0.195 61 E C 1.393 178.144 176.600 0.252 0.000 0.990 61 E CA 1.100 57.613 56.400 0.188 0.000 0.821 61 E CB -0.425 29.357 29.700 0.137 0.000 0.750 61 E HN 0.306 nan 8.360 nan 0.000 0.477 62 D N 0.173 120.701 120.400 0.214 0.000 2.371 62 D HA 0.013 4.656 4.640 0.005 0.000 0.221 62 D C 0.221 176.683 176.300 0.270 0.000 0.986 62 D CA 0.341 54.465 54.000 0.207 0.000 0.899 62 D CB -0.010 40.848 40.800 0.096 0.000 0.902 62 D HN -0.008 nan 8.370 nan 0.000 0.530 63 S N -0.354 115.495 115.700 0.247 0.000 2.589 63 S HA 0.492 4.966 4.470 0.005 0.000 0.265 63 S C 0.888 175.647 174.600 0.265 0.000 1.342 63 S CA 0.271 58.602 58.200 0.218 0.000 1.005 63 S CB 1.359 64.628 63.200 0.115 0.000 0.909 63 S HN 0.470 nan 8.310 nan 0.000 0.555 64 G N 0.504 109.436 108.800 0.220 0.000 2.334 64 G HA2 0.065 4.028 3.960 0.005 0.000 0.315 64 G HA3 0.065 4.028 3.960 0.005 0.000 0.315 64 G C -1.386 173.536 174.900 0.038 0.000 1.284 64 G CA -0.816 44.367 45.100 0.137 0.000 0.985 64 G HN 0.706 nan 8.290 nan 0.000 0.504 65 E N -0.431 119.687 120.200 -0.137 0.000 2.197 65 E HA 0.627 4.981 4.350 0.005 0.000 0.281 65 E C -1.329 175.087 176.600 -0.307 0.000 0.995 65 E CA -0.652 55.517 56.400 -0.385 0.000 0.808 65 E CB 0.864 30.376 29.700 -0.314 0.000 1.093 65 E HN 0.422 nan 8.360 nan 0.000 0.394 66 Y N 2.805 123.058 120.300 -0.079 0.000 2.391 66 Y HA 0.383 4.936 4.550 0.006 0.000 0.341 66 Y C -0.355 175.620 175.900 0.125 0.000 0.965 66 Y CA -0.840 57.330 58.100 0.118 0.000 1.067 66 Y CB 1.990 40.525 38.460 0.125 0.000 1.199 66 Y HN 0.336 nan 8.280 nan 0.000 0.450 67 K N 2.679 123.306 120.400 0.378 0.000 2.426 67 K HA 0.785 5.108 4.320 0.005 0.000 0.251 67 K C -1.197 175.545 176.600 0.238 0.000 0.941 67 K CA -0.848 55.572 56.287 0.222 0.000 0.808 67 K CB 2.010 34.568 32.500 0.096 0.000 1.265 67 K HN 0.733 nan 8.250 nan 0.000 0.432 68 c N -0.324 118.245 118.600 -0.052 0.000 2.771 68 c HA 0.750 5.323 4.570 0.005 0.000 0.333 68 c C -1.032 172.961 174.090 -0.161 0.000 1.267 68 c CA -0.623 55.473 56.329 -0.388 0.000 1.721 68 c CB 1.218 43.066 42.510 -1.102 0.000 2.222 68 c HN 0.976 nan 8.230 nan 0.000 0.485 69 Q N 0.612 120.313 119.800 -0.164 0.000 2.268 69 Q HA 0.564 4.908 4.340 0.005 0.000 0.266 69 Q C -1.298 174.693 176.000 -0.014 0.000 1.006 69 Q CA -0.091 55.700 55.803 -0.019 0.000 0.824 69 Q CB 1.272 30.092 28.738 0.137 0.000 1.306 69 Q HN 1.013 nan 8.270 nan 0.000 0.424 70 H N 1.437 120.455 119.070 -0.087 0.000 2.771 70 H HA 0.320 4.879 4.556 0.005 0.000 0.344 70 H C -0.199 175.112 175.328 -0.028 0.000 1.260 70 H CA -0.482 55.529 56.048 -0.062 0.000 1.276 70 H CB 1.697 31.424 29.762 -0.059 0.000 1.881 70 H HN 0.719 nan 8.280 nan 0.000 0.615 71 Q N 0.096 119.344 119.800 -0.920 0.000 2.541 71 Q HA -0.055 4.288 4.340 0.005 0.000 0.216 71 Q C 0.192 176.075 176.000 -0.195 0.000 0.968 71 Q CA 0.538 56.049 55.803 -0.488 0.000 0.989 71 Q CB 0.066 28.485 28.738 -0.533 0.000 0.991 71 Q HN 0.536 nan 8.270 nan 0.000 0.549 72 Q N -0.956 118.813 119.800 -0.053 0.000 2.222 72 Q HA 0.052 4.395 4.340 0.005 0.000 0.206 72 Q C 0.602 176.600 176.000 -0.003 0.000 0.877 72 Q CA -0.094 55.725 55.803 0.027 0.000 0.958 72 Q CB 0.736 29.535 28.738 0.101 0.000 1.075 72 Q HN 0.181 nan 8.270 nan 0.000 0.483 73 V N 0.034 119.932 119.914 -0.027 0.000 1.840 73 V HA -0.320 3.803 4.120 0.005 0.000 0.071 73 V C -0.291 175.788 176.094 -0.025 0.000 0.454 73 V CA 1.542 63.827 62.300 -0.026 0.000 1.424 73 V CB -1.543 30.266 31.823 -0.023 0.000 1.688 73 V HN 0.530 nan 8.190 nan 0.000 0.841 74 N N 0.179 118.867 118.700 -0.020 0.000 2.430 74 N HA 0.398 5.141 4.740 0.005 0.000 0.290 74 N C -0.279 175.209 175.510 -0.037 0.000 1.063 74 N CA -0.519 52.512 53.050 -0.030 0.000 0.883 74 N CB 1.596 40.071 38.487 -0.020 0.000 1.465 74 N HN 0.537 nan 8.380 nan 0.000 0.493 75 E N 0.187 120.345 120.200 -0.069 0.000 2.408 75 E HA 0.128 4.481 4.350 0.005 0.000 0.259 75 E C 0.400 176.966 176.600 -0.056 0.000 1.110 75 E CA -0.085 56.265 56.400 -0.085 0.000 0.929 75 E CB 0.665 30.263 29.700 -0.171 0.000 0.971 75 E HN 0.613 nan 8.360 nan 0.000 0.438 76 S N 1.626 117.296 115.700 -0.050 0.000 2.634 76 S HA 0.128 4.602 4.470 0.005 0.000 0.261 76 S C 0.241 174.834 174.600 -0.012 0.000 1.271 76 S CA -0.990 57.192 58.200 -0.029 0.000 0.985 76 S CB 0.866 64.046 63.200 -0.035 0.000 0.968 76 S HN 0.324 nan 8.310 nan 0.000 0.568 77 E N 1.661 121.866 120.200 0.007 0.000 2.398 77 E HA 0.325 4.678 4.350 0.005 0.000 0.263 77 E C -2.225 174.395 176.600 0.033 0.000 1.046 77 E CA -1.785 54.632 56.400 0.028 0.000 0.908 77 E CB -0.259 29.467 29.700 0.043 0.000 0.963 77 E HN 0.457 nan 8.360 nan 0.000 0.431 78 P HA 0.138 nan 4.420 nan 0.000 0.274 78 P C -0.732 176.547 177.300 -0.035 0.000 1.246 78 P CA -0.278 62.794 63.100 -0.046 0.000 0.795 78 P CB 0.686 32.316 31.700 -0.117 0.000 1.006 79 V N 1.528 121.361 119.914 -0.136 0.000 2.789 79 V HA 0.368 4.492 4.120 0.005 0.000 0.311 79 V C -1.098 174.884 176.094 -0.187 0.000 1.073 79 V CA -0.490 61.807 62.300 -0.005 0.000 0.921 79 V CB 1.639 33.515 31.823 0.089 0.000 1.009 79 V HN 0.368 nan 8.190 nan 0.000 0.426 80 Y N 3.970 124.374 120.300 0.174 0.000 2.335 80 Y HA 0.703 5.255 4.550 0.004 0.000 0.338 80 Y C -0.250 175.765 175.900 0.191 0.000 0.977 80 Y CA -0.617 57.592 58.100 0.181 0.000 1.114 80 Y CB 1.819 40.356 38.460 0.127 0.000 1.182 80 Y HN 0.506 nan 8.280 nan 0.000 0.463 81 L N 3.460 124.881 121.223 0.330 0.000 2.325 81 L HA 0.591 4.934 4.340 0.005 0.000 0.278 81 L C -0.785 176.218 176.870 0.221 0.000 1.023 81 L CA -0.502 54.498 54.840 0.267 0.000 0.811 81 L CB 1.724 43.949 42.059 0.275 0.000 1.249 81 L HN 0.736 nan 8.230 nan 0.000 0.431 82 E N 3.176 123.476 120.200 0.166 0.000 2.263 82 E HA 0.522 4.876 4.350 0.005 0.000 0.268 82 E C -1.847 174.714 176.600 -0.065 0.000 0.884 82 E CA -0.720 55.681 56.400 0.001 0.000 0.766 82 E CB 1.822 31.487 29.700 -0.058 0.000 1.196 82 E HN 0.431 nan 8.360 nan 0.000 0.416 83 V N 5.317 125.177 119.914 -0.090 0.000 2.407 83 V HA 0.463 4.587 4.120 0.005 0.000 0.278 83 V C -0.511 175.606 176.094 0.038 0.000 1.037 83 V CA -0.289 62.078 62.300 0.112 0.000 0.900 83 V CB 0.338 32.334 31.823 0.287 0.000 0.983 83 V HN 0.541 nan 8.190 nan 0.000 0.459 84 F N 1.724 121.927 119.950 0.421 0.000 2.594 84 F HA 0.707 5.237 4.527 0.005 0.000 0.335 84 F C 0.460 176.693 175.800 0.720 0.000 1.058 84 F CA -0.793 57.500 58.000 0.488 0.000 0.981 84 F CB 2.104 41.308 39.000 0.339 0.000 1.289 84 F HN 0.362 nan 8.300 nan 0.000 0.490 85 S N 1.249 117.426 115.700 0.795 0.000 2.775 85 S HA 0.502 4.976 4.470 0.005 0.000 0.277 85 S C -1.684 173.008 174.600 0.153 0.000 1.156 85 S CA -0.324 58.145 58.200 0.449 0.000 1.081 85 S CB 0.298 63.691 63.200 0.322 0.000 1.054 85 S HN 0.743 nan 8.310 nan 0.000 0.482 86 D N 2.324 122.713 120.400 -0.020 0.000 2.738 86 D HA 0.198 4.841 4.640 0.005 0.000 0.308 86 D C -0.056 176.125 176.300 -0.198 0.000 1.311 86 D CA -0.420 53.581 54.000 0.002 0.000 0.799 86 D CB 0.501 41.519 40.800 0.364 0.000 1.332 86 D HN 0.523 nan 8.370 nan 0.000 0.441 87 W N 0.319 121.603 121.300 -0.026 0.000 2.494 87 W HA 0.261 4.921 4.660 -0.001 0.000 0.286 87 W C 0.606 177.173 176.519 0.080 0.000 1.218 87 W CA 0.288 57.577 57.345 -0.093 0.000 1.313 87 W CB 0.500 29.736 29.460 -0.374 0.000 1.105 87 W HN 0.074 nan 8.180 nan 0.000 0.561 88 L N 0.769 122.244 121.223 0.420 0.000 2.354 88 L HA 0.505 4.848 4.340 0.005 0.000 0.269 88 L C -1.105 175.941 176.870 0.293 0.000 1.005 88 L CA -1.017 54.025 54.840 0.336 0.000 0.819 88 L CB 2.293 44.500 42.059 0.247 0.000 1.311 88 L HN -0.341 nan 8.230 nan 0.000 0.423 89 L N 3.487 124.778 121.223 0.114 0.000 2.516 89 L HA 0.491 4.834 4.340 0.005 0.000 0.267 89 L C -1.480 175.286 176.870 -0.173 0.000 0.957 89 L CA -0.365 54.360 54.840 -0.192 0.000 0.860 89 L CB 1.862 43.520 42.059 -0.668 0.000 1.265 89 L HN 0.407 nan 8.230 nan 0.000 0.403 90 L N 4.580 125.712 121.223 -0.152 0.000 2.281 90 L HA 0.524 4.867 4.340 0.005 0.000 0.285 90 L C -0.441 176.342 176.870 -0.144 0.000 1.074 90 L CA 0.552 55.349 54.840 -0.072 0.000 0.817 90 L CB 0.882 42.966 42.059 0.043 0.000 1.168 90 L HN 0.748 nan 8.230 nan 0.000 0.434 91 Q N 3.776 123.456 119.800 -0.200 0.000 2.309 91 Q HA 0.840 5.184 4.340 0.005 0.000 0.264 91 Q C -1.040 174.952 176.000 -0.013 0.000 1.008 91 Q CA -0.868 54.820 55.803 -0.192 0.000 0.853 91 Q CB 2.102 30.469 28.738 -0.618 0.000 1.314 91 Q HN 0.830 nan 8.270 nan 0.000 0.448 92 A N 0.590 123.544 122.820 0.223 0.000 2.401 92 A HA 0.472 4.796 4.320 0.005 0.000 0.310 92 A C 0.575 178.394 177.584 0.392 0.000 1.075 92 A CA -0.565 51.626 52.037 0.257 0.000 0.746 92 A CB 1.318 20.362 19.000 0.073 0.000 1.277 92 A HN 0.833 nan 8.150 nan 0.000 0.425 93 S N 0.497 116.391 115.700 0.323 0.000 2.402 93 S HA 0.327 4.801 4.470 0.005 0.000 0.229 93 S C 0.814 175.463 174.600 0.080 0.000 1.021 93 S CA 1.043 59.321 58.200 0.130 0.000 0.974 93 S CB -0.249 63.100 63.200 0.248 0.000 0.800 93 S HN 2.157 nan 8.310 nan 0.000 0.484 94 A N 0.175 123.047 122.820 0.086 0.000 2.589 94 A HA 0.646 4.969 4.320 0.005 0.000 0.296 94 A C -0.049 177.566 177.584 0.052 0.000 1.062 94 A CA -0.692 51.383 52.037 0.063 0.000 0.686 94 A CB 0.874 19.898 19.000 0.041 0.000 1.282 94 A HN 0.105 nan 8.150 nan 0.000 0.404 95 E N -0.045 120.196 120.200 0.067 0.000 2.447 95 E HA 0.201 4.554 4.350 0.005 0.000 0.195 95 E C -0.565 176.065 176.600 0.050 0.000 1.028 95 E CA 0.610 57.047 56.400 0.061 0.000 0.876 95 E CB 0.667 30.415 29.700 0.081 0.000 0.885 95 E HN 0.326 nan 8.360 nan 0.000 0.500 96 V N 2.010 121.951 119.914 0.046 0.000 2.445 96 V HA 0.197 4.320 4.120 0.005 0.000 0.283 96 V C -0.500 175.610 176.094 0.027 0.000 1.014 96 V CA -0.711 61.612 62.300 0.039 0.000 0.852 96 V CB 1.720 33.569 31.823 0.044 0.000 1.021 96 V HN -0.160 nan 8.190 nan 0.000 0.435 97 V N 5.566 125.489 119.914 0.014 0.000 2.472 97 V HA 0.488 4.611 4.120 0.005 0.000 0.290 97 V C 0.294 176.389 176.094 0.002 0.000 1.037 97 V CA -0.520 61.780 62.300 -0.001 0.000 0.908 97 V CB 1.900 33.706 31.823 -0.028 0.000 0.985 97 V HN 0.780 nan 8.190 nan 0.000 0.454 98 M N 2.908 122.507 119.600 -0.001 0.000 2.211 98 M HA 0.305 4.789 4.480 0.005 0.000 0.356 98 M C 0.458 176.754 176.300 -0.007 0.000 1.216 98 M CA -0.058 55.243 55.300 0.001 0.000 1.134 98 M CB 0.744 33.346 32.600 0.003 0.000 1.564 98 M HN 0.735 nan 8.290 nan 0.000 0.463 99 E N 1.282 121.482 120.200 -0.001 0.000 2.502 99 E HA 0.050 4.403 4.350 0.005 0.000 0.261 99 E C 0.989 177.583 176.600 -0.010 0.000 0.974 99 E CA 1.185 57.583 56.400 -0.003 0.000 0.936 99 E CB 0.324 30.027 29.700 0.005 0.000 0.926 99 E HN 0.857 nan 8.360 nan 0.000 0.459 100 G N 3.387 112.177 108.800 -0.018 0.000 2.299 100 G HA2 -0.247 3.717 3.960 0.005 0.000 0.237 100 G HA3 -0.247 3.717 3.960 0.005 0.000 0.237 100 G C 0.208 175.086 174.900 -0.038 0.000 1.027 100 G CA 0.184 45.270 45.100 -0.022 0.000 0.619 100 G HN 0.550 nan 8.290 nan 0.000 0.513 101 Q N 1.589 121.363 119.800 -0.043 0.000 2.317 101 Q HA 0.480 4.824 4.340 0.005 0.000 0.229 101 Q C -2.134 173.794 176.000 -0.119 0.000 0.984 101 Q CA -1.323 54.445 55.803 -0.057 0.000 0.911 101 Q CB 1.199 29.916 28.738 -0.036 0.000 1.217 101 Q HN 0.423 nan 8.270 nan 0.000 0.501 102 P HA 0.293 nan 4.420 nan 0.000 0.282 102 P C -1.079 175.941 177.300 -0.467 0.000 1.259 102 P CA -0.603 62.267 63.100 -0.384 0.000 0.826 102 P CB 1.004 32.406 31.700 -0.498 0.000 1.064 103 L N 2.533 123.386 121.223 -0.617 0.000 2.376 103 L HA 0.544 4.887 4.340 0.005 0.000 0.275 103 L C -1.545 174.970 176.870 -0.591 0.000 0.987 103 L CA -0.631 53.937 54.840 -0.453 0.000 0.828 103 L CB 0.634 42.514 42.059 -0.299 0.000 1.249 103 L HN 0.111 nan 8.230 nan 0.000 0.409 104 F N 5.589 125.491 119.950 -0.080 0.000 2.436 104 F HA 0.664 5.194 4.527 0.005 0.000 0.340 104 F C -0.211 175.592 175.800 0.005 0.000 1.113 104 F CA -0.563 57.418 58.000 -0.032 0.000 1.022 104 F CB 1.403 40.443 39.000 0.067 0.000 1.128 104 F HN 0.239 nan 8.300 nan 0.000 0.466 105 L N 3.288 124.527 121.223 0.026 0.000 2.341 105 L HA 0.719 5.062 4.340 0.005 0.000 0.267 105 L C -0.507 176.318 176.870 -0.075 0.000 1.009 105 L CA -1.025 53.760 54.840 -0.093 0.000 0.819 105 L CB 2.588 44.427 42.059 -0.365 0.000 1.323 105 L HN 0.596 nan 8.230 nan 0.000 0.425 106 R N 1.121 121.562 120.500 -0.097 0.000 2.508 106 R HA 0.314 4.657 4.340 0.005 0.000 0.283 106 R C -1.782 174.509 176.300 -0.014 0.000 1.120 106 R CA -0.479 55.558 56.100 -0.106 0.000 0.958 106 R CB 1.832 31.805 30.300 -0.545 0.000 1.215 106 R HN 0.741 nan 8.270 nan 0.000 0.427 107 c N 5.068 123.748 118.600 0.133 0.000 2.192 107 c HA 0.346 4.919 4.570 0.005 0.000 0.337 107 c C -0.226 173.897 174.090 0.055 0.000 1.103 107 c CA -0.262 56.085 56.329 0.029 0.000 1.581 107 c CB -1.200 41.236 42.510 -0.124 0.000 2.070 107 c HN 0.758 nan 8.230 nan 0.000 0.485 108 H N 2.772 121.769 119.070 -0.121 0.000 2.527 108 H HA 0.553 5.112 4.556 0.005 0.000 0.321 108 H C 0.436 175.812 175.328 0.080 0.000 1.087 108 H CA 0.660 56.638 56.048 -0.117 0.000 1.337 108 H CB 1.181 30.769 29.762 -0.289 0.000 1.440 108 H HN 0.765 nan 8.280 nan 0.000 0.490 109 G N 4.380 113.018 108.800 -0.271 0.000 2.389 109 G HA2 0.128 4.091 3.960 0.005 0.000 0.317 109 G HA3 0.128 4.091 3.960 0.005 0.000 0.317 109 G C -0.693 174.011 174.900 -0.327 0.000 1.137 109 G CA -0.899 44.124 45.100 -0.128 0.000 0.870 109 G HN 0.718 nan 8.290 nan 0.000 0.496 110 W N 2.649 123.577 121.300 -0.620 0.000 2.377 110 W HA -0.011 4.654 4.660 0.009 0.000 0.341 110 W C 0.796 176.550 176.519 -1.275 0.000 1.240 110 W CA 0.440 57.007 57.345 -1.297 0.000 1.311 110 W CB 0.150 28.774 29.460 -1.394 0.000 1.175 110 W HN 0.815 nan 8.180 nan 0.000 0.571 111 R N 3.385 122.931 120.500 -1.590 0.000 3.847 111 R HA -0.319 4.024 4.340 0.005 0.000 0.304 111 R C 0.580 176.481 176.300 -0.665 0.000 1.203 111 R CA 1.090 56.510 56.100 -1.134 0.000 0.835 111 R CB -1.869 27.676 30.300 -1.259 0.000 1.253 111 R HN 0.710 nan 8.270 nan 0.000 0.516 112 N N -1.822 116.562 118.700 -0.527 0.000 2.747 112 N HA -0.191 4.552 4.740 0.005 0.000 0.249 112 N C -0.366 175.064 175.510 -0.134 0.000 1.107 112 N CA 1.605 54.507 53.050 -0.247 0.000 0.707 112 N CB -0.589 37.845 38.487 -0.089 0.000 1.054 112 N HN 0.309 nan 8.380 nan 0.000 0.555 113 W N 1.508 122.670 121.300 -0.230 0.000 2.148 113 W HA 0.128 4.790 4.660 0.004 0.000 0.347 113 W C 1.002 177.304 176.519 -0.362 0.000 1.288 113 W CA -0.080 57.087 57.345 -0.297 0.000 1.252 113 W CB 0.129 29.398 29.460 -0.318 0.000 1.156 113 W HN 0.015 nan 8.180 nan 0.000 0.580 114 D N 1.080 121.368 120.400 -0.187 0.000 2.389 114 D HA 0.173 4.816 4.640 0.005 0.000 0.247 114 D C -0.262 175.791 176.300 -0.411 0.000 1.128 114 D CA 0.177 53.960 54.000 -0.363 0.000 0.884 114 D CB 1.328 41.914 40.800 -0.358 0.000 1.194 114 D HN -0.159 nan 8.370 nan 0.000 0.441 115 V N 3.035 122.634 119.914 -0.525 0.000 2.495 115 V HA 0.347 4.470 4.120 0.005 0.000 0.298 115 V C -0.632 175.192 176.094 -0.449 0.000 1.031 115 V CA -0.701 61.409 62.300 -0.317 0.000 0.871 115 V CB 0.880 32.589 31.823 -0.192 0.000 0.988 115 V HN 0.404 nan 8.190 nan 0.000 0.432 116 Y N 1.273 121.576 120.300 0.004 0.000 2.659 116 Y HA 0.487 5.040 4.550 0.005 0.000 0.333 116 Y C 0.823 176.750 175.900 0.045 0.000 1.064 116 Y CA -1.465 56.653 58.100 0.030 0.000 1.141 116 Y CB 1.178 39.649 38.460 0.018 0.000 1.316 116 Y HN 0.539 nan 8.280 nan 0.000 0.509 117 K N -0.169 120.368 120.400 0.228 0.000 3.071 117 K HA -0.154 4.169 4.320 0.005 0.000 0.262 117 K C -1.054 175.607 176.600 0.102 0.000 0.977 117 K CA 0.137 56.507 56.287 0.139 0.000 0.721 117 K CB -1.549 31.028 32.500 0.128 0.000 1.293 117 K HN 0.286 nan 8.250 nan 0.000 0.475 118 V N 1.791 121.756 119.914 0.086 0.000 2.529 118 V HA 0.137 4.260 4.120 0.005 0.000 0.292 118 V C 0.736 176.854 176.094 0.040 0.000 1.028 118 V CA 0.453 62.764 62.300 0.019 0.000 1.074 118 V CB 0.538 32.362 31.823 0.002 0.000 0.958 118 V HN 0.192 nan 8.190 nan 0.000 0.481 119 I N 5.308 125.835 120.570 -0.071 0.000 2.545 119 I HA 0.449 4.622 4.170 0.005 0.000 0.292 119 I C -1.099 174.816 176.117 -0.336 0.000 1.040 119 I CA -0.681 60.577 61.300 -0.070 0.000 1.068 119 I CB 2.063 40.028 38.000 -0.059 0.000 1.251 119 I HN 0.446 nan 8.210 nan 0.000 0.424 120 Y N 4.544 124.683 120.300 -0.268 0.000 2.387 120 Y HA 0.527 5.080 4.550 0.005 0.000 0.336 120 Y C -0.752 174.818 175.900 -0.550 0.000 1.067 120 Y CA -0.414 57.490 58.100 -0.327 0.000 1.114 120 Y CB 1.495 39.739 38.460 -0.360 0.000 1.208 120 Y HN 0.313 nan 8.280 nan 0.000 0.458 121 Y N 1.399 121.572 120.300 -0.212 0.000 2.446 121 Y HA 0.487 5.041 4.550 0.007 0.000 0.345 121 Y C -0.262 175.456 175.900 -0.304 0.000 0.984 121 Y CA -1.328 56.568 58.100 -0.340 0.000 1.058 121 Y CB 2.058 40.039 38.460 -0.799 0.000 1.220 121 Y HN 0.326 nan 8.280 nan 0.000 0.455 122 K N 2.738 123.039 120.400 -0.165 0.000 2.545 122 K HA 0.209 4.532 4.320 0.005 0.000 0.252 122 K C -1.378 175.118 176.600 -0.173 0.000 0.948 122 K CA -0.455 55.575 56.287 -0.428 0.000 0.827 122 K CB 0.820 32.957 32.500 -0.605 0.000 1.128 122 K HN 0.819 nan 8.250 nan 0.000 0.429 123 D N 3.620 123.957 120.400 -0.105 0.000 2.737 123 D HA -0.212 4.432 4.640 0.005 0.000 0.238 123 D C 0.777 177.108 176.300 0.052 0.000 1.157 123 D CA 1.660 55.655 54.000 -0.009 0.000 0.694 123 D CB -1.078 39.701 40.800 -0.036 0.000 1.021 123 D HN 1.101 nan 8.370 nan 0.000 0.420 124 G N -0.407 108.473 108.800 0.133 0.000 2.779 124 G HA2 -0.380 3.583 3.960 0.005 0.000 0.230 124 G HA3 -0.380 3.583 3.960 0.005 0.000 0.230 124 G C 0.231 175.272 174.900 0.235 0.000 1.243 124 G CA 0.567 45.766 45.100 0.166 0.000 0.769 124 G HN 0.454 nan 8.290 nan 0.000 0.516 125 E N 1.740 122.027 120.200 0.144 0.000 2.392 125 E HA 0.501 4.854 4.350 0.005 0.000 0.264 125 E C 0.692 177.351 176.600 0.099 0.000 1.024 125 E CA 0.494 56.966 56.400 0.120 0.000 0.903 125 E CB 1.049 30.764 29.700 0.025 0.000 0.963 125 E HN 0.915 nan 8.360 nan 0.000 0.432 126 A N 4.234 127.056 122.820 0.003 0.000 2.409 126 A HA 0.210 4.533 4.320 0.005 0.000 0.267 126 A C 0.489 177.984 177.584 -0.148 0.000 1.127 126 A CA -0.467 51.365 52.037 -0.341 0.000 0.795 126 A CB 0.088 18.879 19.000 -0.348 0.000 1.061 126 A HN 0.634 nan 8.150 nan 0.000 0.502 127 L N 2.831 123.989 121.223 -0.107 0.000 2.615 127 L HA -0.095 4.248 4.340 0.005 0.000 0.284 127 L C 1.390 178.310 176.870 0.084 0.000 1.237 127 L CA 0.396 55.260 54.840 0.041 0.000 0.905 127 L CB 0.308 42.464 42.059 0.161 0.000 1.149 127 L HN 0.891 nan 8.230 nan 0.000 0.499 128 K N 3.126 123.509 120.400 -0.028 0.000 2.186 128 K HA -0.006 4.317 4.320 0.005 0.000 0.202 128 K C 0.244 176.880 176.600 0.060 0.000 1.052 128 K CA 0.285 56.553 56.287 -0.032 0.000 0.965 128 K CB -0.008 32.417 32.500 -0.125 0.000 0.746 128 K HN 0.345 nan 8.250 nan 0.000 0.457 129 Y N 0.883 121.264 120.300 0.136 0.000 2.960 129 Y HA -0.225 4.328 4.550 0.005 0.000 0.345 129 Y C 0.704 176.741 175.900 0.228 0.000 1.277 129 Y CA -0.367 57.835 58.100 0.170 0.000 1.508 129 Y CB 0.271 38.810 38.460 0.132 0.000 1.317 129 Y HN 0.247 nan 8.280 nan 0.000 0.639 130 W N 5.747 127.208 121.300 0.269 0.000 2.365 130 W HA 0.414 5.078 4.660 0.007 0.000 0.316 130 W C -1.697 174.934 176.519 0.188 0.000 1.164 130 W CA -1.071 56.331 57.345 0.094 0.000 1.204 130 W CB 0.860 30.344 29.460 0.041 0.000 1.213 130 W HN 0.620 nan 8.180 nan 0.000 0.539 131 Y N 1.781 121.306 120.300 -1.292 0.000 2.638 131 Y HA 0.423 4.977 4.550 0.006 0.000 0.335 131 Y C -0.381 174.966 175.900 -0.923 0.000 1.155 131 Y CA -1.419 56.172 58.100 -0.849 0.000 1.046 131 Y CB 0.637 38.870 38.460 -0.378 0.000 1.303 131 Y HN 0.551 nan 8.280 nan 0.000 0.460 132 E N 0.782 120.874 120.200 -0.179 0.000 2.330 132 E HA 0.227 4.581 4.350 0.005 0.000 0.256 132 E C -0.895 175.726 176.600 0.036 0.000 1.146 132 E CA -1.025 55.331 56.400 -0.072 0.000 0.945 132 E CB 0.716 30.434 29.700 0.030 0.000 1.182 132 E HN 0.594 nan 8.360 nan 0.000 0.480 133 N N 1.387 120.108 118.700 0.035 0.000 2.447 133 N HA -0.155 4.589 4.740 0.005 0.000 0.263 133 N C 0.623 176.142 175.510 0.013 0.000 1.226 133 N CA 0.901 54.007 53.050 0.094 0.000 0.906 133 N CB -0.238 38.327 38.487 0.129 0.000 1.060 133 N HN 0.825 nan 8.380 nan 0.000 0.468 134 H N 0.559 119.684 119.070 0.091 0.000 3.427 134 H HA -0.297 4.262 4.556 0.006 0.000 0.265 134 H C -1.065 174.342 175.328 0.132 0.000 1.033 134 H CA 1.312 57.411 56.048 0.085 0.000 1.207 134 H CB -1.486 28.269 29.762 -0.012 0.000 1.286 134 H HN 0.492 nan 8.280 nan 0.000 0.320 135 N N 0.852 119.451 118.700 -0.168 0.000 2.504 135 N HA 0.465 5.208 4.740 0.005 0.000 0.280 135 N C -1.056 174.400 175.510 -0.090 0.000 1.052 135 N CA -0.562 52.401 53.050 -0.143 0.000 0.887 135 N CB 1.138 39.478 38.487 -0.245 0.000 1.323 135 N HN 0.482 nan 8.380 nan 0.000 0.509 136 I N 1.663 122.125 120.570 -0.180 0.000 2.474 136 I HA 0.526 4.699 4.170 0.005 0.000 0.294 136 I C -0.920 175.077 176.117 -0.201 0.000 1.005 136 I CA -0.500 60.620 61.300 -0.300 0.000 1.113 136 I CB 1.523 39.039 38.000 -0.806 0.000 1.289 136 I HN 0.407 nan 8.210 nan 0.000 0.436 137 S N 7.780 123.376 115.700 -0.173 0.000 2.596 137 S HA 0.586 5.059 4.470 0.005 0.000 0.318 137 S C -0.711 173.666 174.600 -0.373 0.000 1.097 137 S CA -0.632 57.432 58.200 -0.227 0.000 1.080 137 S CB 0.731 63.911 63.200 -0.035 0.000 0.991 137 S HN 0.520 nan 8.310 nan 0.000 0.471 138 I N 5.410 125.673 120.570 -0.512 0.000 2.347 138 I HA 0.177 4.351 4.170 0.005 0.000 0.283 138 I C 1.757 177.607 176.117 -0.446 0.000 1.058 138 I CA -0.433 60.546 61.300 -0.536 0.000 1.202 138 I CB 1.323 39.003 38.000 -0.533 0.000 1.386 138 I HN 0.819 nan 8.210 nan 0.000 0.475 139 T N 1.541 115.895 114.554 -0.334 0.000 2.746 139 T HA -0.126 4.228 4.350 0.005 0.000 0.267 139 T C 1.072 175.666 174.700 -0.176 0.000 1.039 139 T CA 1.119 63.076 62.100 -0.238 0.000 1.142 139 T CB -0.056 68.730 68.868 -0.136 0.000 0.866 139 T HN 0.400 nan 8.240 nan 0.000 0.444 140 N N 1.881 120.499 118.700 -0.136 0.000 2.904 140 N HA 0.567 5.311 4.740 0.005 0.000 0.257 140 N C -0.637 174.834 175.510 -0.064 0.000 1.363 140 N CA -0.195 52.807 53.050 -0.080 0.000 0.856 140 N CB 0.952 39.417 38.487 -0.036 0.000 1.166 140 N HN 0.618 nan 8.380 nan 0.000 0.499 141 A N 1.392 124.160 122.820 -0.087 0.000 2.587 141 A HA 0.211 4.535 4.320 0.005 0.000 0.235 141 A C 0.489 178.070 177.584 -0.005 0.000 1.044 141 A CA 0.695 52.700 52.037 -0.053 0.000 0.754 141 A CB 0.128 19.090 19.000 -0.064 0.000 0.968 141 A HN 0.443 nan 8.150 nan 0.000 0.509 142 T N 1.318 115.889 114.554 0.028 0.000 2.916 142 T HA 0.330 4.683 4.350 0.005 0.000 0.292 142 T C 1.283 176.011 174.700 0.047 0.000 1.064 142 T CA 0.132 62.256 62.100 0.040 0.000 1.011 142 T CB 1.647 70.550 68.868 0.060 0.000 1.152 142 T HN 0.863 nan 8.240 nan 0.000 0.510 143 V N 1.365 121.303 119.914 0.040 0.000 2.568 143 V HA -0.126 3.997 4.120 0.005 0.000 0.253 143 V C 1.938 178.064 176.094 0.053 0.000 1.072 143 V CA 2.086 64.410 62.300 0.041 0.000 1.084 143 V CB -0.513 31.329 31.823 0.031 0.000 0.676 143 V HN 0.880 nan 8.190 nan 0.000 0.469 144 E N -0.616 119.618 120.200 0.056 0.000 2.338 144 E HA -0.160 4.193 4.350 0.005 0.000 0.197 144 E C 1.436 178.092 176.600 0.093 0.000 1.007 144 E CA 1.053 57.488 56.400 0.059 0.000 0.849 144 E CB -0.107 29.622 29.700 0.049 0.000 0.774 144 E HN 0.665 nan 8.360 nan 0.000 0.506 145 D N 0.686 121.161 120.400 0.125 0.000 2.363 145 D HA 0.015 4.658 4.640 0.005 0.000 0.226 145 D C 0.131 176.570 176.300 0.231 0.000 1.020 145 D CA 0.326 54.445 54.000 0.199 0.000 0.892 145 D CB 0.213 41.110 40.800 0.162 0.000 0.900 145 D HN -0.046 nan 8.370 nan 0.000 0.531 146 S N -0.115 115.675 115.700 0.151 0.000 2.585 146 S HA 0.555 5.028 4.470 0.005 0.000 0.273 146 S C 0.771 175.459 174.600 0.147 0.000 1.339 146 S CA -0.116 58.176 58.200 0.155 0.000 1.028 146 S CB 1.780 65.036 63.200 0.092 0.000 0.906 146 S HN 0.417 nan 8.310 nan 0.000 0.528 147 G N 0.519 109.422 108.800 0.172 0.000 2.359 147 G HA2 0.360 4.323 3.960 0.005 0.000 0.293 147 G HA3 0.360 4.323 3.960 0.005 0.000 0.293 147 G C -0.805 174.176 174.900 0.135 0.000 1.300 147 G CA -0.317 44.818 45.100 0.058 0.000 0.888 147 G HN 0.907 nan 8.290 nan 0.000 0.541 148 T N -1.476 113.102 114.554 0.040 0.000 2.824 148 T HA 0.779 5.132 4.350 0.005 0.000 0.280 148 T C -1.008 173.762 174.700 0.118 0.000 0.995 148 T CA -0.459 61.740 62.100 0.165 0.000 1.009 148 T CB 1.272 70.220 68.868 0.133 0.000 0.955 148 T HN 0.658 nan 8.240 nan 0.000 0.452 149 Y N 1.967 122.363 120.300 0.159 0.000 2.598 149 Y HA 0.737 5.290 4.550 0.004 0.000 0.340 149 Y C -0.318 175.744 175.900 0.270 0.000 1.038 149 Y CA -1.039 57.161 58.100 0.167 0.000 1.100 149 Y CB 1.902 40.428 38.460 0.111 0.000 1.281 149 Y HN 0.944 nan 8.280 nan 0.000 0.488 150 Y N -1.391 119.109 120.300 0.332 0.000 2.741 150 Y HA 0.669 5.225 4.550 0.009 0.000 0.339 150 Y C -1.322 174.729 175.900 0.252 0.000 1.226 150 Y CA -2.129 56.101 58.100 0.218 0.000 1.072 150 Y CB 0.523 39.061 38.460 0.129 0.000 1.331 150 Y HN 0.848 nan 8.280 nan 0.000 0.453 151 c N 0.169 118.916 118.600 0.244 0.000 3.044 151 c HA 1.028 5.601 4.570 0.005 0.000 0.315 151 c C -0.357 173.858 174.090 0.208 0.000 1.320 151 c CA -0.135 56.204 56.329 0.015 0.000 1.582 151 c CB 1.384 43.699 42.510 -0.325 0.000 2.039 151 c HN 1.364 nan 8.230 nan 0.000 0.466 152 T N -1.038 113.600 114.554 0.140 0.000 2.909 152 T HA 0.910 5.263 4.350 0.005 0.000 0.299 152 T C -0.320 174.446 174.700 0.111 0.000 1.073 152 T CA 0.254 62.475 62.100 0.201 0.000 0.999 152 T CB 1.515 70.553 68.868 0.283 0.000 1.098 152 T HN 2.380 nan 8.240 nan 0.000 0.477 153 G N 0.696 109.587 108.800 0.152 0.000 2.601 153 G HA2 0.535 4.498 3.960 0.005 0.000 0.291 153 G HA3 0.535 4.498 3.960 0.005 0.000 0.291 153 G C -1.876 173.148 174.900 0.206 0.000 1.456 153 G CA -1.058 44.123 45.100 0.134 0.000 0.804 153 G HN 0.839 nan 8.290 nan 0.000 0.499 154 K N 0.673 121.195 120.400 0.203 0.000 2.234 154 K HA 0.600 4.923 4.320 0.005 0.000 0.277 154 K C -0.859 175.893 176.600 0.253 0.000 1.038 154 K CA -0.460 55.972 56.287 0.243 0.000 0.888 154 K CB 1.306 33.923 32.500 0.196 0.000 1.091 154 K HN 0.215 nan 8.250 nan 0.000 0.467 155 V N 6.262 126.353 119.914 0.294 0.000 2.417 155 V HA 0.292 4.415 4.120 0.005 0.000 0.291 155 V C -0.107 176.105 176.094 0.196 0.000 1.024 155 V CA -0.577 61.788 62.300 0.108 0.000 0.861 155 V CB 0.105 31.940 31.823 0.019 0.000 0.985 155 V HN 1.141 nan 8.190 nan 0.000 0.436 156 W N 1.961 123.303 121.300 0.071 0.000 2.415 156 W HA -0.320 4.342 4.660 0.004 0.000 0.295 156 W C 1.575 178.111 176.519 0.027 0.000 1.773 156 W CA 1.307 58.644 57.345 -0.015 0.000 1.863 156 W CB -0.933 28.462 29.460 -0.109 0.000 0.927 156 W HN 0.451 nan 8.180 nan 0.000 0.461 157 Q N 0.069 120.060 119.800 0.318 0.000 2.217 157 Q HA 0.430 4.773 4.340 0.005 0.000 0.217 157 Q C 0.172 176.237 176.000 0.107 0.000 0.844 157 Q CA 0.606 56.501 55.803 0.153 0.000 0.957 157 Q CB 0.474 29.265 28.738 0.090 0.000 1.127 157 Q HN 0.310 nan 8.270 nan 0.000 0.503 158 L N 0.088 121.409 121.223 0.164 0.000 2.286 158 L HA 0.499 4.842 4.340 0.005 0.000 0.265 158 L C -0.350 176.534 176.870 0.023 0.000 1.012 158 L CA -1.003 53.837 54.840 -0.001 0.000 0.818 158 L CB 1.419 43.344 42.059 -0.223 0.000 1.337 158 L HN -0.164 nan 8.230 nan 0.000 0.438 159 D N 0.005 120.297 120.400 -0.180 0.000 2.217 159 D HA 0.456 5.099 4.640 0.005 0.000 0.243 159 D C -1.120 175.014 176.300 -0.277 0.000 1.054 159 D CA 0.022 53.981 54.000 -0.068 0.000 0.838 159 D CB 1.799 42.577 40.800 -0.037 0.000 1.162 159 D HN 0.161 nan 8.370 nan 0.000 0.472 160 Y N 0.161 120.475 120.300 0.024 0.000 2.659 160 Y HA 0.421 4.973 4.550 0.003 0.000 0.333 160 Y C 0.384 176.328 175.900 0.074 0.000 1.064 160 Y CA -1.050 57.063 58.100 0.023 0.000 1.141 160 Y CB 1.686 40.186 38.460 0.068 0.000 1.316 160 Y HN 0.227 nan 8.280 nan 0.000 0.509 161 E N 0.560 120.911 120.200 0.252 0.000 2.290 161 E HA 0.492 4.846 4.350 0.005 0.000 0.274 161 E C -1.369 175.351 176.600 0.200 0.000 0.889 161 E CA -0.702 55.819 56.400 0.202 0.000 0.760 161 E CB 1.500 31.245 29.700 0.075 0.000 1.206 161 E HN 0.650 nan 8.360 nan 0.000 0.419 162 S N 3.328 119.164 115.700 0.225 0.000 2.632 162 S HA 0.310 4.783 4.470 0.005 0.000 0.267 162 S C 0.274 174.940 174.600 0.110 0.000 1.276 162 S CA -0.866 57.435 58.200 0.169 0.000 0.998 162 S CB 1.138 64.423 63.200 0.142 0.000 0.953 162 S HN 0.539 nan 8.310 nan 0.000 0.547 163 E N 2.110 122.344 120.200 0.057 0.000 2.404 163 E HA 0.291 4.645 4.350 0.005 0.000 0.261 163 E C -2.054 174.592 176.600 0.076 0.000 1.074 163 E CA -1.624 54.798 56.400 0.038 0.000 0.917 163 E CB 0.118 29.842 29.700 0.039 0.000 0.965 163 E HN 0.553 nan 8.360 nan 0.000 0.433 164 P HA 0.255 nan 4.420 nan 0.000 0.279 164 P C -0.794 176.603 177.300 0.162 0.000 1.252 164 P CA -0.560 62.648 63.100 0.179 0.000 0.811 164 P CB 0.971 32.751 31.700 0.134 0.000 1.035 165 L N 2.280 123.629 121.223 0.210 0.000 2.388 165 L HA 0.564 4.907 4.340 0.005 0.000 0.264 165 L C -0.979 176.020 176.870 0.214 0.000 0.998 165 L CA -0.634 54.312 54.840 0.177 0.000 0.817 165 L CB 1.745 43.888 42.059 0.140 0.000 1.338 165 L HN 0.173 nan 8.230 nan 0.000 0.414 166 N N 4.678 123.478 118.700 0.167 0.000 2.419 166 N HA 0.552 5.296 4.740 0.005 0.000 0.277 166 N C -1.149 174.454 175.510 0.154 0.000 1.006 166 N CA -0.005 53.147 53.050 0.170 0.000 0.923 166 N CB 1.778 40.336 38.487 0.117 0.000 1.140 166 N HN 0.562 nan 8.380 nan 0.000 0.488 167 I N 1.336 122.026 120.570 0.200 0.000 2.418 167 I HA 0.238 4.411 4.170 0.005 0.000 0.287 167 I C -0.211 175.985 176.117 0.132 0.000 1.008 167 I CA -0.389 60.991 61.300 0.134 0.000 1.104 167 I CB 1.704 39.740 38.000 0.059 0.000 1.264 167 I HN 0.211 nan 8.210 nan 0.000 0.438 168 T N 5.578 120.182 114.554 0.083 0.000 2.823 168 T HA 0.466 4.819 4.350 0.005 0.000 0.279 168 T C -0.297 174.434 174.700 0.052 0.000 0.998 168 T CA -0.495 61.647 62.100 0.069 0.000 0.994 168 T CB 1.911 70.811 68.868 0.054 0.000 0.960 168 T HN 0.135 nan 8.240 nan 0.000 0.448 169 V N 5.474 125.418 119.914 0.050 0.000 2.347 169 V HA 0.487 4.610 4.120 0.005 0.000 0.280 169 V C 0.347 176.458 176.094 0.029 0.000 1.021 169 V CA -0.836 61.485 62.300 0.035 0.000 0.847 169 V CB 0.473 32.319 31.823 0.037 0.000 0.990 169 V HN 0.797 nan 8.190 nan 0.000 0.444 170 I N 1.417 122.001 120.570 0.023 0.000 2.822 170 I HA 0.663 4.837 4.170 0.005 0.000 0.312 170 I C -0.024 176.102 176.117 0.016 0.000 1.011 170 I CA -1.066 60.246 61.300 0.021 0.000 1.105 170 I CB 1.450 39.463 38.000 0.021 0.000 1.291 170 I HN 0.463 nan 8.210 nan 0.000 0.474 171 K N 2.321 122.730 120.400 0.015 0.000 2.218 171 K HA 0.424 4.747 4.320 0.005 0.000 0.276 171 K C 0.950 177.556 176.600 0.010 0.000 1.022 171 K CA 0.321 56.615 56.287 0.012 0.000 0.946 171 K CB 1.614 34.120 32.500 0.012 0.000 1.000 171 K HN 0.806 nan 8.250 nan 0.000 0.468 172 A N 5.303 128.128 122.820 0.008 0.000 1.884 172 A HA -0.085 4.239 4.320 0.005 0.000 0.219 172 A C -1.182 176.406 177.584 0.007 0.000 1.197 172 A CA 0.934 52.975 52.037 0.006 0.000 0.637 172 A CB -1.699 17.303 19.000 0.004 0.000 0.827 172 A HN 0.748 nan 8.150 nan 0.000 0.450 173 P HA 0.037 nan 4.420 nan 0.000 0.269 173 P C 0.313 177.618 177.300 0.008 0.000 1.200 173 P CA 0.034 63.138 63.100 0.007 0.000 0.779 173 P CB 0.180 31.884 31.700 0.007 0.000 0.841 174 R N 0.000 120.505 120.500 0.008 0.000 2.786 174 R HA 0.000 4.343 4.340 0.005 0.000 0.208 174 R CA 0.000 56.105 56.100 0.008 0.000 0.921 174 R CB 0.000 30.305 30.300 0.007 0.000 0.687 174 R HN 0.000 nan 8.270 nan 0.000 0.535