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 1xmp_1_H DATA FIRST_RESID 2 DATA SEQUENCE KSLVGVIMGS TSDWETMKYA CDILDELNIP YEKKVVSAHR TPDYMFEYAE DATA SEQUENCE TARERGLKVI IAGAGGAAHL PGMVAAKTNL PVIGVPVQSK ALNGLDSLLS DATA SEQUENCE IVQMPGGVPV ATVAIGKAGS TNAGLLAAQI LGSFHDDIHD ALELRREAIE DATA SEQUENCE KDVREGSELV 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 K HA 0.000 nan 4.320 nan 0.000 0.191 2 K C 0.000 176.593 176.600 -0.012 0.000 0.988 2 K CA 0.000 56.275 56.287 -0.020 0.000 0.838 2 K CB 0.000 32.489 32.500 -0.019 0.000 1.064 3 S N 1.920 117.618 115.700 -0.004 0.000 2.531 3 S HA 0.202 4.671 4.470 -0.001 0.000 0.279 3 S C 0.858 175.478 174.600 0.034 0.000 1.305 3 S CA -0.578 57.637 58.200 0.025 0.000 1.058 3 S CB 0.310 63.534 63.200 0.040 0.000 0.899 3 S HN 0.511 nan 8.310 nan 0.000 0.493 4 L N 2.633 123.890 121.223 0.057 0.000 2.515 4 L HA 0.256 4.595 4.340 -0.001 0.000 0.223 4 L C -0.261 176.652 176.870 0.073 0.000 1.079 4 L CA 0.247 55.116 54.840 0.047 0.000 0.857 4 L CB 0.249 42.329 42.059 0.035 0.000 1.050 4 L HN 0.366 nan 8.230 nan 0.000 0.476 5 V N -0.108 119.878 119.914 0.120 0.000 2.588 5 V HA 0.618 4.737 4.120 -0.001 0.000 0.304 5 V C 0.071 176.278 176.094 0.189 0.000 1.042 5 V CA -0.688 61.692 62.300 0.133 0.000 0.877 5 V CB 1.637 33.531 31.823 0.117 0.000 0.996 5 V HN 0.122 nan 8.190 nan 0.000 0.425 6 G N 2.821 111.731 108.800 0.183 0.000 2.368 6 G HA2 0.586 4.546 3.960 -0.001 0.000 0.320 6 G HA3 0.586 4.546 3.960 -0.001 0.000 0.320 6 G C -0.964 174.051 174.900 0.192 0.000 1.158 6 G CA -0.404 44.850 45.100 0.258 0.000 0.912 6 G HN 0.560 nan 8.290 nan 0.000 0.456 7 V N 4.457 124.479 119.914 0.181 0.000 2.328 7 V HA 0.512 4.632 4.120 -0.001 0.000 0.278 7 V C 0.347 176.484 176.094 0.072 0.000 1.021 7 V CA -0.564 61.803 62.300 0.113 0.000 0.838 7 V CB 0.424 32.315 31.823 0.113 0.000 0.999 7 V HN 0.746 nan 8.190 nan 0.000 0.447 8 I N 3.306 123.877 120.570 0.001 0.000 2.892 8 I HA 0.930 5.099 4.170 -0.001 0.000 0.306 8 I C -0.563 175.541 176.117 -0.020 0.000 1.078 8 I CA -0.949 60.302 61.300 -0.081 0.000 1.032 8 I CB 2.462 40.293 38.000 -0.281 0.000 1.229 8 I HN 0.708 nan 8.210 nan 0.000 0.435 9 M N 1.826 121.415 119.600 -0.018 0.000 2.643 9 M HA 0.473 4.952 4.480 -0.001 0.000 0.276 9 M C -0.271 176.036 176.300 0.011 0.000 1.200 9 M CA -0.527 54.784 55.300 0.019 0.000 0.863 9 M CB 1.716 34.362 32.600 0.077 0.000 1.711 9 M HN 0.707 nan 8.290 nan 0.000 0.492 10 G N 1.036 109.846 108.800 0.017 0.000 2.511 10 G HA2 0.208 4.168 3.960 -0.001 0.000 0.217 10 G HA3 0.208 4.168 3.960 -0.001 0.000 0.217 10 G C 0.286 175.208 174.900 0.036 0.000 1.133 10 G CA 0.941 46.051 45.100 0.017 0.000 0.792 10 G HN 1.076 nan 8.290 nan 0.000 0.539 11 S N -2.133 113.597 115.700 0.049 0.000 2.570 11 S HA 0.417 4.887 4.470 -0.001 0.000 0.270 11 S C 0.874 175.520 174.600 0.075 0.000 1.149 11 S CA 0.436 58.668 58.200 0.053 0.000 0.837 11 S CB 1.268 64.497 63.200 0.048 0.000 1.124 11 S HN 0.261 nan 8.310 nan 0.000 0.465 12 T N -0.640 113.952 114.554 0.064 0.000 2.881 12 T HA -0.117 4.232 4.350 -0.001 0.000 0.270 12 T C 1.962 176.742 174.700 0.133 0.000 1.068 12 T CA 1.705 63.853 62.100 0.079 0.000 1.131 12 T CB -1.113 67.773 68.868 0.031 0.000 0.871 12 T HN 1.064 nan 8.240 nan 0.000 0.479 13 S N 1.719 117.480 115.700 0.102 0.000 2.447 13 S HA -0.119 4.351 4.470 -0.001 0.000 0.233 13 S C 1.540 176.212 174.600 0.121 0.000 1.006 13 S CA 0.880 59.144 58.200 0.106 0.000 0.957 13 S CB -0.520 62.721 63.200 0.069 0.000 0.773 13 S HN 0.422 nan 8.310 nan 0.000 0.507 14 D N 0.595 121.068 120.400 0.122 0.000 2.310 14 D HA -0.065 4.574 4.640 -0.001 0.000 0.212 14 D C 1.285 177.678 176.300 0.155 0.000 0.965 14 D CA 0.409 54.476 54.000 0.112 0.000 0.879 14 D CB -0.442 40.414 40.800 0.094 0.000 0.921 14 D HN 0.631 nan 8.370 nan 0.000 0.510 15 W N 2.118 123.428 121.300 0.017 0.000 2.350 15 W HA -0.213 4.446 4.660 -0.001 0.000 0.289 15 W C 1.825 178.354 176.519 0.016 0.000 1.215 15 W CA 1.155 58.506 57.345 0.009 0.000 1.236 15 W CB 0.097 29.557 29.460 -0.001 0.000 1.130 15 W HN 0.085 nan 8.180 nan 0.000 0.541 16 E N -0.521 119.702 120.200 0.038 0.000 2.160 16 E HA -0.220 4.130 4.350 -0.001 0.000 0.195 16 E C 1.858 178.441 176.600 -0.027 0.000 0.991 16 E CA 2.189 58.574 56.400 -0.026 0.000 0.810 16 E CB -0.089 29.644 29.700 0.055 0.000 0.742 16 E HN 0.092 nan 8.360 nan 0.000 0.466 17 T N 0.125 114.669 114.554 -0.016 0.000 2.953 17 T HA 0.006 4.355 4.350 -0.001 0.000 0.247 17 T C 1.569 176.252 174.700 -0.028 0.000 1.029 17 T CA 0.628 62.746 62.100 0.029 0.000 1.144 17 T CB 0.063 68.937 68.868 0.010 0.000 0.870 17 T HN 0.121 nan 8.240 nan 0.000 0.446 18 M N 1.635 121.142 119.600 -0.155 0.000 2.476 18 M HA 0.137 4.617 4.480 -0.001 0.000 0.262 18 M C 2.013 177.962 176.300 -0.585 0.000 1.079 18 M CA 0.797 55.971 55.300 -0.210 0.000 1.104 18 M CB -1.026 31.561 32.600 -0.020 0.000 1.409 18 M HN 0.230 nan 8.290 nan 0.000 0.467 19 K N 0.405 120.075 120.400 -1.217 0.000 2.074 19 K HA -0.225 4.094 4.320 -0.001 0.000 0.209 19 K C 1.752 177.878 176.600 -0.791 0.000 1.048 19 K CA 1.814 57.126 56.287 -1.625 0.000 0.926 19 K CB -0.225 31.299 32.500 -1.627 0.000 0.713 19 K HN 0.249 nan 8.250 nan 0.000 0.444 20 Y N 0.382 120.434 120.300 -0.414 0.000 2.224 20 Y HA -0.177 4.373 4.550 -0.001 0.000 0.289 20 Y C 2.495 178.273 175.900 -0.203 0.000 1.146 20 Y CA 1.193 59.148 58.100 -0.242 0.000 1.182 20 Y CB -0.445 37.904 38.460 -0.185 0.000 0.983 20 Y HN 0.226 nan 8.280 nan 0.000 0.524 21 A N -0.823 121.946 122.820 -0.085 0.000 1.902 21 A HA -0.208 4.111 4.320 -0.001 0.000 0.217 21 A C 2.248 179.711 177.584 -0.202 0.000 1.181 21 A CA 1.817 53.786 52.037 -0.113 0.000 0.623 21 A CB -1.408 17.529 19.000 -0.104 0.000 0.818 21 A HN 0.587 nan 8.150 nan 0.000 0.443 22 C N -0.478 118.667 119.300 -0.258 0.000 2.450 22 C HA -0.044 4.415 4.460 -0.001 0.000 0.279 22 C C 2.273 177.159 174.990 -0.173 0.000 1.335 22 C CA 0.791 59.609 59.018 -0.334 0.000 1.749 22 C CB -1.145 26.580 27.740 -0.024 0.000 1.963 22 C HN 0.589 nan 8.230 nan 0.000 0.501 23 D N 1.238 121.563 120.400 -0.125 0.000 2.117 23 D HA -0.089 4.550 4.640 -0.001 0.000 0.197 23 D C 2.045 178.325 176.300 -0.033 0.000 0.987 23 D CA 1.074 55.040 54.000 -0.056 0.000 0.829 23 D CB -0.312 40.436 40.800 -0.086 0.000 0.961 23 D HN 0.291 nan 8.370 nan 0.000 0.460 24 I N 0.656 121.193 120.570 -0.055 0.000 2.226 24 I HA -0.191 3.978 4.170 -0.001 0.000 0.245 24 I C 2.485 178.580 176.117 -0.037 0.000 1.100 24 I CA 0.760 62.038 61.300 -0.036 0.000 1.374 24 I CB -0.865 37.111 38.000 -0.040 0.000 1.057 24 I HN 0.071 nan 8.210 nan 0.000 0.413 25 L N 0.186 121.349 121.223 -0.100 0.000 2.046 25 L HA -0.230 4.109 4.340 -0.001 0.000 0.208 25 L C 2.280 179.202 176.870 0.087 0.000 1.077 25 L CA 1.257 56.057 54.840 -0.066 0.000 0.747 25 L CB -0.713 41.164 42.059 -0.302 0.000 0.896 25 L HN 0.212 nan 8.230 nan 0.000 0.432 26 D N 0.021 120.498 120.400 0.128 0.000 2.104 26 D HA -0.248 4.391 4.640 -0.001 0.000 0.194 26 D C 2.017 178.373 176.300 0.093 0.000 0.994 26 D CA 1.378 55.483 54.000 0.176 0.000 0.830 26 D CB -0.109 40.792 40.800 0.169 0.000 0.959 26 D HN 0.384 nan 8.370 nan 0.000 0.452 27 E N 0.189 120.422 120.200 0.056 0.000 2.118 27 E HA -0.139 4.211 4.350 -0.001 0.000 0.195 27 E C 1.747 178.369 176.600 0.036 0.000 0.992 27 E CA 0.639 57.062 56.400 0.038 0.000 0.804 27 E CB -0.010 29.703 29.700 0.022 0.000 0.741 27 E HN 0.248 nan 8.360 nan 0.000 0.458 28 L N 0.781 122.027 121.223 0.038 0.000 2.611 28 L HA 0.094 4.433 4.340 -0.001 0.000 0.229 28 L C -0.038 176.861 176.870 0.049 0.000 1.137 28 L CA -0.192 54.670 54.840 0.036 0.000 0.901 28 L CB -0.128 41.947 42.059 0.027 0.000 1.098 28 L HN 0.113 nan 8.230 nan 0.000 0.456 29 N N 0.896 119.634 118.700 0.064 0.000 2.735 29 N HA -0.191 4.549 4.740 -0.001 0.000 0.248 29 N C -0.263 175.291 175.510 0.073 0.000 1.083 29 N CA 0.860 53.949 53.050 0.066 0.000 0.703 29 N CB -1.533 36.980 38.487 0.044 0.000 1.005 29 N HN 0.360 nan 8.380 nan 0.000 0.550 30 I N 1.690 122.324 120.570 0.106 0.000 2.315 30 I HA 0.228 4.398 4.170 -0.001 0.000 0.291 30 I C -1.747 174.489 176.117 0.198 0.000 1.006 30 I CA -1.764 59.606 61.300 0.115 0.000 1.265 30 I CB 1.311 39.370 38.000 0.097 0.000 1.387 30 I HN -0.181 nan 8.210 nan 0.000 0.475 31 P HA 0.161 nan 4.420 nan 0.000 0.276 31 P C -1.537 175.866 177.300 0.172 0.000 1.235 31 P CA 0.179 63.334 63.100 0.091 0.000 0.772 31 P CB 0.539 32.251 31.700 0.019 0.000 0.871 32 Y N -0.383 119.938 120.300 0.035 0.000 2.655 32 Y HA 0.665 5.215 4.550 -0.001 0.000 0.336 32 Y C -0.913 175.021 175.900 0.056 0.000 1.154 32 Y CA -1.395 56.735 58.100 0.050 0.000 1.055 32 Y CB 1.306 39.804 38.460 0.063 0.000 1.295 32 Y HN 0.476 nan 8.280 nan 0.000 0.465 33 E N 1.274 121.588 120.200 0.189 0.000 2.277 33 E HA 0.614 4.964 4.350 -0.001 0.000 0.266 33 E C -1.857 174.920 176.600 0.295 0.000 0.901 33 E CA -1.351 55.121 56.400 0.121 0.000 0.782 33 E CB 2.927 32.697 29.700 0.117 0.000 1.228 33 E HN 0.714 nan 8.360 nan 0.000 0.424 34 K N 1.852 122.374 120.400 0.204 0.000 2.378 34 K HA 0.588 4.907 4.320 -0.001 0.000 0.252 34 K C -1.064 175.580 176.600 0.072 0.000 0.931 34 K CA -1.057 55.349 56.287 0.198 0.000 0.794 34 K CB 2.471 35.130 32.500 0.264 0.000 1.181 34 K HN 0.476 nan 8.250 nan 0.000 0.425 35 K N 2.080 122.498 120.400 0.029 0.000 2.542 35 K HA 0.212 4.532 4.320 -0.001 0.000 0.259 35 K C -1.428 175.154 176.600 -0.031 0.000 0.932 35 K CA -0.837 55.439 56.287 -0.019 0.000 0.820 35 K CB 2.516 34.968 32.500 -0.080 0.000 1.345 35 K HN 0.486 nan 8.250 nan 0.000 0.432 36 V N 3.775 123.694 119.914 0.009 0.000 2.439 36 V HA 0.208 4.327 4.120 -0.001 0.000 0.271 36 V C -0.457 175.664 176.094 0.046 0.000 1.040 36 V CA -0.299 62.018 62.300 0.027 0.000 1.002 36 V CB 0.956 32.804 31.823 0.042 0.000 1.000 36 V HN 0.403 nan 8.190 nan 0.000 0.477 37 V N 4.537 124.431 119.914 -0.032 0.000 2.482 37 V HA 0.421 4.540 4.120 -0.001 0.000 0.295 37 V C -0.075 176.007 176.094 -0.021 0.000 1.026 37 V CA -0.309 61.955 62.300 -0.061 0.000 0.856 37 V CB 2.071 33.692 31.823 -0.337 0.000 1.001 37 V HN 0.795 nan 8.190 nan 0.000 0.424 38 S N 3.323 119.050 115.700 0.045 0.000 2.437 38 S HA 0.642 5.112 4.470 -0.001 0.000 0.305 38 S C 1.171 175.756 174.600 -0.025 0.000 1.109 38 S CA 0.169 58.375 58.200 0.009 0.000 1.099 38 S CB 1.744 64.968 63.200 0.040 0.000 1.004 38 S HN 0.994 nan 8.310 nan 0.000 0.475 39 A N 4.241 126.981 122.820 -0.134 0.000 1.933 39 A HA -0.079 4.240 4.320 -0.001 0.000 0.218 39 A C 1.623 179.090 177.584 -0.195 0.000 1.175 39 A CA 1.519 53.425 52.037 -0.218 0.000 0.628 39 A CB -0.631 18.127 19.000 -0.403 0.000 0.814 39 A HN 0.946 nan 8.150 nan 0.000 0.444 40 H N -1.581 117.505 119.070 0.026 0.000 2.557 40 H HA 0.199 4.754 4.556 -0.001 0.000 0.281 40 H C 1.972 177.302 175.328 0.004 0.000 0.990 40 H CA 0.837 56.888 56.048 0.006 0.000 1.278 40 H CB 0.086 29.834 29.762 -0.024 0.000 1.451 40 H HN 0.495 nan 8.280 nan 0.000 0.516 41 R N 0.668 121.235 120.500 0.112 0.000 2.223 41 R HA 0.049 4.388 4.340 -0.001 0.000 0.198 41 R C 0.434 176.767 176.300 0.055 0.000 0.984 41 R CA 1.199 57.340 56.100 0.069 0.000 1.018 41 R CB 0.515 30.848 30.300 0.055 0.000 0.945 41 R HN 0.158 nan 8.270 nan 0.000 0.479 42 T N -1.872 112.725 114.554 0.072 0.000 3.658 42 T HA 0.252 4.601 4.350 -0.001 0.000 0.245 42 T C -2.276 172.486 174.700 0.104 0.000 1.292 42 T CA -1.559 60.603 62.100 0.105 0.000 1.598 42 T CB 1.242 70.234 68.868 0.207 0.000 0.861 42 T HN -0.168 nan 8.240 nan 0.000 0.663 43 P HA -0.079 nan 4.420 nan 0.000 0.215 43 P C 1.024 178.265 177.300 -0.098 0.000 1.153 43 P CA 1.162 64.226 63.100 -0.059 0.000 0.853 43 P CB 0.262 31.890 31.700 -0.119 0.000 0.788 44 D N -1.296 119.078 120.400 -0.044 0.000 2.117 44 D HA -0.184 4.456 4.640 -0.001 0.000 0.198 44 D C 2.032 178.440 176.300 0.180 0.000 0.982 44 D CA 1.035 55.041 54.000 0.011 0.000 0.828 44 D CB -0.878 39.938 40.800 0.026 0.000 0.967 44 D HN 0.124 nan 8.370 nan 0.000 0.464 45 Y N 1.528 121.858 120.300 0.050 0.000 2.165 45 Y HA -0.199 4.351 4.550 -0.001 0.000 0.286 45 Y C 2.355 178.345 175.900 0.150 0.000 1.155 45 Y CA 1.155 59.308 58.100 0.089 0.000 1.164 45 Y CB -0.513 37.978 38.460 0.052 0.000 0.978 45 Y HN -0.111 nan 8.280 nan 0.000 0.513 46 M N -1.603 118.082 119.600 0.143 0.000 2.065 46 M HA -0.251 4.229 4.480 -0.001 0.000 0.259 46 M C 1.814 178.285 176.300 0.285 0.000 1.069 46 M CA 2.037 57.410 55.300 0.122 0.000 1.110 46 M CB -0.490 32.198 32.600 0.147 0.000 1.328 46 M HN 0.204 nan 8.290 nan 0.000 0.405 47 F N 1.315 121.295 119.950 0.050 0.000 2.171 47 F HA -0.187 4.339 4.527 -0.001 0.000 0.300 47 F C 2.455 178.280 175.800 0.043 0.000 1.090 47 F CA 1.296 59.324 58.000 0.046 0.000 1.293 47 F CB -0.895 38.134 39.000 0.048 0.000 1.013 47 F HN 0.238 nan 8.300 nan 0.000 0.486 48 E N -0.991 119.358 120.200 0.247 0.000 2.047 48 E HA -0.231 4.118 4.350 -0.001 0.000 0.191 48 E C 2.145 178.786 176.600 0.069 0.000 0.987 48 E CA 1.102 57.588 56.400 0.144 0.000 0.799 48 E CB -1.333 28.469 29.700 0.170 0.000 0.752 48 E HN 0.476 nan 8.360 nan 0.000 0.449 49 Y N 1.559 121.815 120.300 -0.072 0.000 2.114 49 Y HA -0.295 4.254 4.550 -0.001 0.000 0.282 49 Y C 2.310 178.169 175.900 -0.068 0.000 1.165 49 Y CA 2.201 60.226 58.100 -0.124 0.000 1.148 49 Y CB -0.354 37.955 38.460 -0.252 0.000 0.972 49 Y HN 0.050 nan 8.280 nan 0.000 0.504 50 A N -0.110 122.765 122.820 0.090 0.000 1.873 50 A HA -0.175 4.144 4.320 -0.001 0.000 0.215 50 A C 2.084 179.615 177.584 -0.089 0.000 1.186 50 A CA 1.732 53.773 52.037 0.007 0.000 0.616 50 A CB -0.753 18.253 19.000 0.009 0.000 0.823 50 A HN 0.611 nan 8.150 nan 0.000 0.442 51 E N -0.724 119.429 120.200 -0.078 0.000 2.118 51 E HA -0.161 4.189 4.350 -0.001 0.000 0.195 51 E C 1.977 178.523 176.600 -0.090 0.000 0.992 51 E CA 1.757 58.108 56.400 -0.082 0.000 0.804 51 E CB -0.175 29.500 29.700 -0.043 0.000 0.741 51 E HN 0.824 nan 8.360 nan 0.000 0.458 52 T N -2.523 111.962 114.554 -0.115 0.000 3.086 52 T HA 0.353 4.703 4.350 -0.001 0.000 0.250 52 T C 1.789 176.382 174.700 -0.178 0.000 1.074 52 T CA 0.349 62.375 62.100 -0.123 0.000 0.988 52 T CB 0.471 69.275 68.868 -0.105 0.000 0.988 52 T HN 0.117 nan 8.240 nan 0.000 0.530 53 A N 2.741 125.417 122.820 -0.240 0.000 1.892 53 A HA -0.171 4.148 4.320 -0.001 0.000 0.218 53 A C 2.474 179.969 177.584 -0.148 0.000 1.188 53 A CA 2.020 53.899 52.037 -0.264 0.000 0.631 53 A CB -0.820 18.041 19.000 -0.232 0.000 0.822 53 A HN 0.573 nan 8.150 nan 0.000 0.447 54 R N -0.680 119.756 120.500 -0.106 0.000 2.066 54 R HA -0.155 4.184 4.340 -0.001 0.000 0.232 54 R C 1.957 178.217 176.300 -0.066 0.000 1.131 54 R CA 1.806 57.863 56.100 -0.073 0.000 0.955 54 R CB -0.304 29.960 30.300 -0.060 0.000 0.851 54 R HN 0.414 nan 8.270 nan 0.000 0.432 55 E N 0.325 120.485 120.200 -0.068 0.000 2.153 55 E HA -0.118 4.232 4.350 -0.001 0.000 0.194 55 E C 1.837 178.402 176.600 -0.057 0.000 0.988 55 E CA 1.158 57.525 56.400 -0.055 0.000 0.811 55 E CB 0.017 29.688 29.700 -0.049 0.000 0.746 55 E HN 0.318 nan 8.360 nan 0.000 0.466 56 R N -1.190 119.263 120.500 -0.078 0.000 2.307 56 R HA 0.082 4.422 4.340 -0.001 0.000 0.199 56 R C 1.029 177.294 176.300 -0.058 0.000 1.000 56 R CA 0.680 56.735 56.100 -0.075 0.000 1.023 56 R CB 0.206 30.439 30.300 -0.112 0.000 0.908 56 R HN 0.281 nan 8.270 nan 0.000 0.473 57 G N 0.568 109.335 108.800 -0.054 0.000 2.176 57 G HA2 -0.233 3.726 3.960 -0.001 0.000 0.232 57 G HA3 -0.233 3.726 3.960 -0.001 0.000 0.232 57 G C 0.108 174.989 174.900 -0.030 0.000 0.986 57 G CA -0.481 44.596 45.100 -0.038 0.000 0.643 57 G HN 0.121 nan 8.290 nan 0.000 0.522 58 L N 0.078 121.277 121.223 -0.041 0.000 2.439 58 L HA 0.389 4.729 4.340 -0.001 0.000 0.269 58 L C 1.568 178.431 176.870 -0.011 0.000 1.179 58 L CA -0.295 54.533 54.840 -0.018 0.000 0.828 58 L CB 0.633 42.673 42.059 -0.032 0.000 1.106 58 L HN -0.073 nan 8.230 nan 0.000 0.467 59 K N 1.375 121.783 120.400 0.013 0.000 2.387 59 K HA 0.307 4.626 4.320 -0.001 0.000 0.197 59 K C -0.314 176.304 176.600 0.030 0.000 1.127 59 K CA 0.446 56.744 56.287 0.019 0.000 0.950 59 K CB 1.024 33.546 32.500 0.036 0.000 1.017 59 K HN 0.347 nan 8.250 nan 0.000 0.519 60 V N 2.024 121.964 119.914 0.043 0.000 2.888 60 V HA 0.444 4.564 4.120 -0.001 0.000 0.309 60 V C -0.677 175.456 176.094 0.065 0.000 1.114 60 V CA -0.871 61.459 62.300 0.050 0.000 0.940 60 V CB 2.730 34.585 31.823 0.054 0.000 1.021 60 V HN -0.023 nan 8.190 nan 0.000 0.426 61 I N 4.439 125.049 120.570 0.067 0.000 2.404 61 I HA 0.518 4.688 4.170 -0.001 0.000 0.293 61 I C -0.766 175.390 176.117 0.065 0.000 0.992 61 I CA -0.484 60.873 61.300 0.095 0.000 1.149 61 I CB 1.888 39.963 38.000 0.125 0.000 1.315 61 I HN 0.417 nan 8.210 nan 0.000 0.446 62 I N 5.715 126.321 120.570 0.061 0.000 2.330 62 I HA 0.534 4.704 4.170 -0.001 0.000 0.289 62 I C 0.028 176.164 176.117 0.030 0.000 1.001 62 I CA -0.290 61.030 61.300 0.034 0.000 1.193 62 I CB 1.551 39.559 38.000 0.013 0.000 1.345 62 I HN 0.593 nan 8.210 nan 0.000 0.461 63 A N 4.919 127.753 122.820 0.022 0.000 2.330 63 A HA 0.826 5.146 4.320 -0.001 0.000 0.313 63 A C -0.104 177.487 177.584 0.012 0.000 1.124 63 A CA -0.527 51.517 52.037 0.012 0.000 0.774 63 A CB 1.282 20.289 19.000 0.012 0.000 1.198 63 A HN 0.774 nan 8.150 nan 0.000 0.465 64 G N 0.424 109.232 108.800 0.013 0.000 2.388 64 G HA2 0.807 4.767 3.960 -0.001 0.000 0.330 64 G HA3 0.807 4.767 3.960 -0.001 0.000 0.330 64 G C -0.403 174.508 174.900 0.018 0.000 1.142 64 G CA 0.053 45.163 45.100 0.016 0.000 0.908 64 G HN 1.872 nan 8.290 nan 0.000 0.473 65 A N 0.377 123.209 122.820 0.020 0.000 2.599 65 A HA 0.906 5.225 4.320 -0.001 0.000 0.294 65 A C -0.244 177.355 177.584 0.026 0.000 1.055 65 A CA -0.031 52.019 52.037 0.021 0.000 0.683 65 A CB 1.340 20.350 19.000 0.017 0.000 1.278 65 A HN 1.819 nan 8.150 nan 0.000 0.412 66 G N -0.829 107.987 108.800 0.027 0.000 2.569 66 G HA2 0.842 4.801 3.960 -0.001 0.000 0.300 66 G HA3 0.842 4.801 3.960 -0.001 0.000 0.300 66 G C 0.625 175.540 174.900 0.026 0.000 1.269 66 G CA 0.341 45.456 45.100 0.025 0.000 0.959 66 G HN 2.488 nan 8.290 nan 0.000 0.478 67 G N 0.014 108.827 108.800 0.022 0.000 2.536 67 G HA2 0.219 4.179 3.960 -0.001 0.000 0.280 67 G HA3 0.219 4.179 3.960 -0.001 0.000 0.280 67 G C 0.880 175.795 174.900 0.025 0.000 1.152 67 G CA 0.588 45.698 45.100 0.016 0.000 0.970 67 G HN 2.165 nan 8.290 nan 0.000 0.549 68 A N 0.799 123.616 122.820 -0.005 0.000 2.797 68 A HA 0.693 5.013 4.320 -0.001 0.000 0.296 68 A C 0.811 178.374 177.584 -0.034 0.000 1.580 68 A CA 1.434 53.460 52.037 -0.019 0.000 1.277 68 A CB -0.799 18.115 19.000 -0.143 0.000 1.101 68 A HN 2.329 nan 8.150 nan 0.000 0.562 69 A N 2.339 125.234 122.820 0.124 0.000 2.650 69 A HA 0.445 4.764 4.320 -0.001 0.000 0.320 69 A C 0.536 178.277 177.584 0.263 0.000 1.466 69 A CA -0.347 51.766 52.037 0.125 0.000 1.099 69 A CB -0.557 18.494 19.000 0.085 0.000 1.136 69 A HN 0.921 nan 8.150 nan 0.000 0.532 70 H N 1.879 120.967 119.070 0.031 0.000 2.654 70 H HA -0.003 4.552 4.556 -0.001 0.000 0.264 70 H C 1.721 177.026 175.328 -0.038 0.000 0.954 70 H CA 0.143 56.196 56.048 0.008 0.000 1.199 70 H CB 0.461 30.242 29.762 0.032 0.000 1.446 70 H HN 0.640 nan 8.280 nan 0.000 0.516 71 L N 2.520 123.770 121.223 0.045 0.000 1.990 71 L HA -0.090 4.250 4.340 -0.001 0.000 0.213 71 L C -0.956 175.935 176.870 0.034 0.000 1.072 71 L CA 1.895 56.740 54.840 0.008 0.000 0.755 71 L CB -1.003 41.041 42.059 -0.025 0.000 0.889 71 L HN 0.076 nan 8.230 nan 0.000 0.432 72 P HA -0.106 nan 4.420 nan 0.000 0.215 72 P C 1.602 178.921 177.300 0.032 0.000 1.157 72 P CA 1.912 65.032 63.100 0.032 0.000 0.868 72 P CB -0.421 31.298 31.700 0.031 0.000 0.788 73 G N -1.090 107.731 108.800 0.034 0.000 2.403 73 G HA2 -0.196 3.763 3.960 -0.001 0.000 0.216 73 G HA3 -0.196 3.763 3.960 -0.001 0.000 0.216 73 G C 1.406 176.317 174.900 0.019 0.000 1.154 73 G CA 0.726 45.837 45.100 0.017 0.000 0.784 73 G HN 0.091 nan 8.290 nan 0.000 0.538 74 M N 0.462 120.092 119.600 0.049 0.000 2.254 74 M HA 0.084 4.564 4.480 -0.001 0.000 0.265 74 M C 2.712 179.042 176.300 0.049 0.000 1.066 74 M CA 0.500 55.854 55.300 0.090 0.000 1.123 74 M CB -0.795 31.921 32.600 0.192 0.000 1.388 74 M HN 0.099 nan 8.290 nan 0.000 0.425 75 V N 0.655 120.599 119.914 0.050 0.000 2.295 75 V HA -0.216 3.904 4.120 -0.001 0.000 0.246 75 V C 2.676 178.760 176.094 -0.016 0.000 1.049 75 V CA 1.828 64.144 62.300 0.028 0.000 1.024 75 V CB -1.346 30.514 31.823 0.061 0.000 0.648 75 V HN 0.474 nan 8.190 nan 0.000 0.447 76 A N -0.021 122.797 122.820 -0.005 0.000 2.024 76 A HA -0.147 4.173 4.320 -0.001 0.000 0.220 76 A C 2.328 179.886 177.584 -0.044 0.000 1.164 76 A CA 2.018 54.045 52.037 -0.017 0.000 0.643 76 A CB -0.652 18.346 19.000 -0.004 0.000 0.806 76 A HN 0.607 nan 8.150 nan 0.000 0.451 77 A N -1.340 121.444 122.820 -0.060 0.000 2.066 77 A HA -0.012 4.307 4.320 -0.001 0.000 0.218 77 A C 1.854 179.346 177.584 -0.154 0.000 1.157 77 A CA 1.369 53.353 52.037 -0.088 0.000 0.670 77 A CB -0.073 18.883 19.000 -0.075 0.000 0.804 77 A HN 0.283 nan 8.150 nan 0.000 0.453 78 K N -0.874 119.410 120.400 -0.194 0.000 2.374 78 K HA 0.144 4.464 4.320 -0.001 0.000 0.202 78 K C -0.069 176.441 176.600 -0.151 0.000 1.040 78 K CA 0.394 56.529 56.287 -0.254 0.000 1.085 78 K CB 0.585 32.825 32.500 -0.433 0.000 0.873 78 K HN 0.359 nan 8.250 nan 0.000 0.539 79 T N -0.844 113.652 114.554 -0.098 0.000 2.894 79 T HA 0.337 4.686 4.350 -0.001 0.000 0.309 79 T C -0.650 174.021 174.700 -0.048 0.000 1.208 79 T CA -0.528 61.530 62.100 -0.069 0.000 1.016 79 T CB 1.225 70.059 68.868 -0.056 0.000 1.192 79 T HN -0.020 nan 8.240 nan 0.000 0.491 80 N N 1.413 120.089 118.700 -0.040 0.000 2.230 80 N HA 0.297 5.036 4.740 -0.001 0.000 0.202 80 N C -0.353 175.146 175.510 -0.018 0.000 1.119 80 N CA -0.268 52.765 53.050 -0.028 0.000 0.851 80 N CB 0.067 38.537 38.487 -0.027 0.000 0.990 80 N HN 0.362 nan 8.380 nan 0.000 0.497 81 L N 1.663 122.875 121.223 -0.019 0.000 2.543 81 L HA 0.072 4.411 4.340 -0.001 0.000 0.285 81 L C -1.835 175.038 176.870 0.005 0.000 1.236 81 L CA -0.983 53.854 54.840 -0.006 0.000 0.871 81 L CB -0.386 41.670 42.059 -0.005 0.000 1.121 81 L HN 0.025 nan 8.230 nan 0.000 0.501 82 P HA 0.061 nan 4.420 nan 0.000 0.263 82 P C -1.006 176.309 177.300 0.026 0.000 1.195 82 P CA 0.008 63.122 63.100 0.023 0.000 0.762 82 P CB 0.446 32.166 31.700 0.033 0.000 0.799 83 V N 5.822 125.749 119.914 0.023 0.000 2.384 83 V HA 0.355 4.474 4.120 -0.001 0.000 0.287 83 V C 0.364 176.472 176.094 0.023 0.000 1.020 83 V CA -0.497 61.820 62.300 0.027 0.000 0.850 83 V CB 1.371 33.209 31.823 0.025 0.000 0.987 83 V HN 0.384 nan 8.190 nan 0.000 0.436 84 I N 4.043 124.628 120.570 0.025 0.000 2.321 84 I HA 0.566 4.735 4.170 -0.001 0.000 0.291 84 I C 0.844 176.971 176.117 0.016 0.000 0.998 84 I CA -0.103 61.208 61.300 0.018 0.000 1.227 84 I CB 1.553 39.562 38.000 0.015 0.000 1.368 84 I HN 0.712 nan 8.210 nan 0.000 0.466 85 G N 5.910 114.718 108.800 0.014 0.000 2.370 85 G HA2 0.534 4.494 3.960 -0.001 0.000 0.317 85 G HA3 0.534 4.494 3.960 -0.001 0.000 0.317 85 G C -0.692 174.213 174.900 0.009 0.000 1.162 85 G CA -0.323 44.786 45.100 0.015 0.000 0.922 85 G HN 0.354 nan 8.290 nan 0.000 0.454 86 V N 5.059 124.977 119.914 0.007 0.000 2.333 86 V HA 0.262 4.381 4.120 -0.001 0.000 0.274 86 V C -2.039 174.058 176.094 0.004 0.000 1.028 86 V CA -1.690 60.609 62.300 -0.000 0.000 0.851 86 V CB 1.623 33.443 31.823 -0.006 0.000 1.000 86 V HN 0.574 nan 8.190 nan 0.000 0.456 87 P HA 0.177 nan 4.420 nan 0.000 0.275 87 P C -0.246 177.054 177.300 0.001 0.000 1.276 87 P CA -0.012 63.093 63.100 0.007 0.000 0.782 87 P CB 0.679 32.382 31.700 0.006 0.000 0.851 88 V N 4.527 124.446 119.914 0.007 0.000 2.614 88 V HA 0.047 4.167 4.120 -0.001 0.000 0.291 88 V C 0.974 177.070 176.094 0.003 0.000 1.049 88 V CA -0.165 62.139 62.300 0.005 0.000 1.038 88 V CB 0.623 32.455 31.823 0.015 0.000 0.980 88 V HN 0.527 nan 8.190 nan 0.000 0.481 89 Q N 3.112 122.910 119.800 -0.003 0.000 2.286 89 Q HA 0.212 4.552 4.340 -0.001 0.000 0.267 89 Q C 0.257 176.259 176.000 0.003 0.000 1.028 89 Q CA -0.281 55.520 55.803 -0.004 0.000 0.901 89 Q CB 0.708 29.439 28.738 -0.012 0.000 1.183 89 Q HN 0.974 nan 8.270 nan 0.000 0.392 90 S N 2.773 118.476 115.700 0.005 0.000 2.672 90 S HA 0.241 4.711 4.470 -0.001 0.000 0.276 90 S C 0.550 175.153 174.600 0.005 0.000 1.207 90 S CA -0.790 57.414 58.200 0.007 0.000 1.002 90 S CB 1.720 64.925 63.200 0.009 0.000 0.998 90 S HN 0.736 nan 8.310 nan 0.000 0.542 91 K N 1.225 121.628 120.400 0.006 0.000 1.991 91 K HA 0.126 4.445 4.320 -0.001 0.000 0.207 91 K C 2.129 178.731 176.600 0.003 0.000 1.045 91 K CA 1.732 58.022 56.287 0.004 0.000 0.937 91 K CB -1.227 31.276 32.500 0.005 0.000 0.720 91 K HN 0.733 nan 8.250 nan 0.000 0.438 92 A N -0.028 122.793 122.820 0.003 0.000 1.872 92 A HA 0.018 4.337 4.320 -0.001 0.000 0.214 92 A C 1.666 179.251 177.584 0.002 0.000 1.187 92 A CA 1.347 53.385 52.037 0.002 0.000 0.614 92 A CB -0.350 18.651 19.000 0.002 0.000 0.826 92 A HN 0.307 nan 8.150 nan 0.000 0.442 93 L N -0.184 121.040 121.223 0.003 0.000 2.667 93 L HA 0.228 4.567 4.340 -0.001 0.000 0.232 93 L C -0.029 176.843 176.870 0.002 0.000 1.138 93 L CA 0.072 54.914 54.840 0.003 0.000 0.921 93 L CB -0.712 41.350 42.059 0.006 0.000 1.180 93 L HN 0.409 nan 8.230 nan 0.000 0.487 94 N N 0.797 119.498 118.700 0.001 0.000 2.721 94 N HA -0.237 4.502 4.740 -0.001 0.000 0.249 94 N C 1.254 176.763 175.510 -0.002 0.000 1.072 94 N CA 1.063 54.111 53.050 -0.002 0.000 0.710 94 N CB -1.329 37.155 38.487 -0.005 0.000 0.993 94 N HN 0.528 nan 8.380 nan 0.000 0.547 95 G N -1.227 107.574 108.800 0.002 0.000 2.159 95 G HA2 -0.372 3.588 3.960 -0.001 0.000 0.256 95 G HA3 -0.372 3.588 3.960 -0.001 0.000 0.256 95 G C 0.852 175.756 174.900 0.007 0.000 0.977 95 G CA 0.584 45.686 45.100 0.004 0.000 0.652 95 G HN 0.464 nan 8.290 nan 0.000 0.531 96 L N 1.465 122.692 121.223 0.006 0.000 2.093 96 L HA 0.098 4.438 4.340 -0.001 0.000 0.208 96 L C 2.569 179.449 176.870 0.016 0.000 1.085 96 L CA 3.033 57.878 54.840 0.009 0.000 0.755 96 L CB -0.378 41.685 42.059 0.007 0.000 0.904 96 L HN 0.410 nan 8.230 nan 0.000 0.435 97 D N -1.564 118.846 120.400 0.018 0.000 2.097 97 D HA -0.165 4.475 4.640 -0.001 0.000 0.197 97 D C 1.905 178.228 176.300 0.037 0.000 0.984 97 D CA 1.615 55.632 54.000 0.027 0.000 0.826 97 D CB -0.850 39.964 40.800 0.024 0.000 0.973 97 D HN 0.336 nan 8.370 nan 0.000 0.460 98 S N 0.484 116.203 115.700 0.031 0.000 2.359 98 S HA -0.148 4.322 4.470 -0.001 0.000 0.224 98 S C 1.844 176.465 174.600 0.036 0.000 1.035 98 S CA 1.083 59.304 58.200 0.036 0.000 1.018 98 S CB -0.556 62.658 63.200 0.024 0.000 0.876 98 S HN 0.280 nan 8.310 nan 0.000 0.448 99 L N 1.869 123.106 121.223 0.024 0.000 1.994 99 L HA 0.006 4.346 4.340 -0.001 0.000 0.208 99 L C 2.019 178.904 176.870 0.026 0.000 1.071 99 L CA 1.669 56.521 54.840 0.020 0.000 0.745 99 L CB -0.711 41.354 42.059 0.010 0.000 0.892 99 L HN 0.282 nan 8.230 nan 0.000 0.431 100 L N -0.589 120.652 121.223 0.029 0.000 2.093 100 L HA -0.140 4.199 4.340 -0.001 0.000 0.208 100 L C 2.520 179.415 176.870 0.041 0.000 1.085 100 L CA 1.324 56.182 54.840 0.030 0.000 0.755 100 L CB -0.780 41.296 42.059 0.028 0.000 0.904 100 L HN 0.499 nan 8.230 nan 0.000 0.435 101 S N -0.727 115.011 115.700 0.062 0.000 2.481 101 S HA 0.002 4.471 4.470 -0.001 0.000 0.231 101 S C 1.741 176.388 174.600 0.079 0.000 0.996 101 S CA 0.493 58.748 58.200 0.092 0.000 0.942 101 S CB -0.268 63.031 63.200 0.166 0.000 0.768 101 S HN 0.361 nan 8.310 nan 0.000 0.520 102 I N 0.338 120.943 120.570 0.059 0.000 2.556 102 I HA 0.069 4.238 4.170 -0.001 0.000 0.251 102 I C 2.443 178.576 176.117 0.027 0.000 1.105 102 I CA 0.460 61.786 61.300 0.044 0.000 1.436 102 I CB -0.199 37.825 38.000 0.038 0.000 1.139 102 I HN 0.233 nan 8.210 nan 0.000 0.438 103 V N 0.629 120.557 119.914 0.022 0.000 2.719 103 V HA -0.114 4.006 4.120 -0.001 0.000 0.252 103 V C 1.661 177.762 176.094 0.011 0.000 1.065 103 V CA 1.386 63.695 62.300 0.014 0.000 1.086 103 V CB -0.294 31.536 31.823 0.011 0.000 0.700 103 V HN 0.394 nan 8.190 nan 0.000 0.467 104 Q N 0.280 120.087 119.800 0.013 0.000 2.247 104 Q HA 0.200 4.540 4.340 -0.001 0.000 0.234 104 Q C 0.231 176.234 176.000 0.004 0.000 0.899 104 Q CA -0.028 55.781 55.803 0.009 0.000 0.951 104 Q CB -0.070 28.675 28.738 0.012 0.000 1.057 104 Q HN 0.486 nan 8.270 nan 0.000 0.444 105 M N 2.362 121.964 119.600 0.003 0.000 2.250 105 M HA 0.101 4.581 4.480 -0.001 0.000 0.337 105 M C -1.654 174.644 176.300 -0.003 0.000 1.161 105 M CA -1.069 54.230 55.300 -0.002 0.000 1.088 105 M CB -0.589 32.010 32.600 -0.001 0.000 1.639 105 M HN -0.003 nan 8.290 nan 0.000 0.447 106 P HA 0.247 nan 4.420 nan 0.000 0.276 106 P C -0.034 177.264 177.300 -0.003 0.000 1.252 106 P CA -0.441 62.657 63.100 -0.004 0.000 0.802 106 P CB 0.267 31.964 31.700 -0.005 0.000 1.035 107 G N -0.792 108.006 108.800 -0.002 0.000 2.265 107 G HA2 0.304 4.263 3.960 -0.001 0.000 0.240 107 G HA3 0.304 4.263 3.960 -0.001 0.000 0.240 107 G C 0.960 175.857 174.900 -0.004 0.000 1.270 107 G CA 0.390 45.489 45.100 -0.002 0.000 0.901 107 G HN 0.914 nan 8.290 nan 0.000 0.507 108 G N 0.151 108.948 108.800 -0.004 0.000 2.307 108 G HA2 -0.172 3.787 3.960 -0.001 0.000 0.210 108 G HA3 -0.172 3.787 3.960 -0.001 0.000 0.210 108 G C 0.221 175.115 174.900 -0.009 0.000 1.005 108 G CA 0.204 45.300 45.100 -0.007 0.000 0.634 108 G HN 1.591 nan 8.290 nan 0.000 0.496 109 V N 3.433 123.342 119.914 -0.009 0.000 2.384 109 V HA 0.391 4.511 4.120 -0.001 0.000 0.257 109 V C -2.011 174.079 176.094 -0.005 0.000 0.969 109 V CA -1.072 61.222 62.300 -0.011 0.000 0.910 109 V CB 1.301 33.115 31.823 -0.015 0.000 1.150 109 V HN 0.318 nan 8.190 nan 0.000 0.481 110 P HA 0.228 nan 4.420 nan 0.000 0.268 110 P C -0.610 176.692 177.300 0.004 0.000 1.205 110 P CA 0.200 63.301 63.100 0.002 0.000 0.771 110 P CB 1.917 33.620 31.700 0.004 0.000 0.858 111 V N 2.294 122.212 119.914 0.007 0.000 2.531 111 V HA 0.443 4.563 4.120 -0.001 0.000 0.301 111 V C 0.335 176.436 176.094 0.011 0.000 1.034 111 V CA -0.982 61.324 62.300 0.010 0.000 0.865 111 V CB 1.730 33.561 31.823 0.013 0.000 0.995 111 V HN 0.707 nan 8.190 nan 0.000 0.424 112 A N 3.755 126.583 122.820 0.012 0.000 2.457 112 A HA 0.550 4.869 4.320 -0.001 0.000 0.298 112 A C 0.508 178.098 177.584 0.009 0.000 1.288 112 A CA 0.035 52.079 52.037 0.011 0.000 0.956 112 A CB -0.394 18.614 19.000 0.014 0.000 1.135 112 A HN 0.773 nan 8.150 nan 0.000 0.535 113 T N 2.571 117.129 114.554 0.007 0.000 2.837 113 T HA 0.527 4.877 4.350 -0.001 0.000 0.285 113 T C 0.522 175.221 174.700 -0.001 0.000 0.984 113 T CA -0.246 61.857 62.100 0.005 0.000 1.049 113 T CB 1.194 70.066 68.868 0.007 0.000 0.947 113 T HN 0.941 nan 8.240 nan 0.000 0.472 114 V N 0.025 119.937 119.914 -0.004 0.000 3.234 114 V HA 0.982 5.101 4.120 -0.001 0.000 0.317 114 V C 0.447 176.531 176.094 -0.016 0.000 1.147 114 V CA -1.670 60.623 62.300 -0.012 0.000 1.037 114 V CB 0.762 32.575 31.823 -0.016 0.000 1.148 114 V HN 1.028 nan 8.190 nan 0.000 0.455 115 A N 0.565 123.371 122.820 -0.025 0.000 2.507 115 A HA 0.456 4.775 4.320 -0.001 0.000 0.235 115 A C 0.268 177.833 177.584 -0.031 0.000 1.070 115 A CA -0.259 51.761 52.037 -0.029 0.000 0.768 115 A CB -0.567 18.410 19.000 -0.039 0.000 1.011 115 A HN 0.822 nan 8.150 nan 0.000 0.502 116 I N 1.826 122.379 120.570 -0.028 0.000 2.752 116 I HA 0.306 4.476 4.170 -0.001 0.000 0.289 116 I C 1.351 177.441 176.117 -0.046 0.000 1.197 116 I CA 1.823 63.106 61.300 -0.028 0.000 1.432 116 I CB -0.534 37.453 38.000 -0.022 0.000 1.359 116 I HN 1.197 nan 8.210 nan 0.000 0.571 117 G N 5.408 114.181 108.800 -0.046 0.000 2.527 117 G HA2 -0.279 3.680 3.960 -0.001 0.000 0.227 117 G HA3 -0.279 3.680 3.960 -0.001 0.000 0.227 117 G C 0.380 175.215 174.900 -0.108 0.000 1.291 117 G CA 0.079 45.138 45.100 -0.068 0.000 0.904 117 G HN 0.591 nan 8.290 nan 0.000 0.577 118 K N 0.206 120.497 120.400 -0.182 0.000 2.097 118 K HA 0.291 4.610 4.320 -0.001 0.000 0.205 118 K C 3.060 179.461 176.600 -0.331 0.000 1.050 118 K CA 2.325 58.403 56.287 -0.348 0.000 0.938 118 K CB -0.554 31.565 32.500 -0.635 0.000 0.718 118 K HN 0.876 nan 8.250 nan 0.000 0.442 119 A N 0.531 123.210 122.820 -0.236 0.000 1.902 119 A HA -0.093 4.226 4.320 -0.001 0.000 0.217 119 A C 2.388 179.907 177.584 -0.108 0.000 1.181 119 A CA 1.969 53.907 52.037 -0.165 0.000 0.623 119 A CB -1.307 17.619 19.000 -0.122 0.000 0.818 119 A HN 0.407 nan 8.150 nan 0.000 0.443 120 G N -0.849 107.898 108.800 -0.089 0.000 2.446 120 G HA2 -0.241 3.719 3.960 -0.001 0.000 0.217 120 G HA3 -0.241 3.719 3.960 -0.001 0.000 0.217 120 G C 1.938 176.808 174.900 -0.051 0.000 1.168 120 G CA 1.547 46.613 45.100 -0.058 0.000 0.771 120 G HN 0.555 nan 8.290 nan 0.000 0.551 121 S N -0.137 115.528 115.700 -0.059 0.000 2.353 121 S HA -0.159 4.311 4.470 -0.001 0.000 0.222 121 S C 2.549 177.137 174.600 -0.020 0.000 1.035 121 S CA 2.332 60.514 58.200 -0.030 0.000 1.025 121 S CB -0.783 62.420 63.200 0.005 0.000 0.902 121 S HN 0.400 nan 8.310 nan 0.000 0.440 122 T N 2.294 116.836 114.554 -0.021 0.000 2.653 122 T HA -0.151 4.199 4.350 -0.001 0.000 0.268 122 T C 1.651 176.334 174.700 -0.029 0.000 1.035 122 T CA 1.916 64.009 62.100 -0.011 0.000 1.154 122 T CB -0.773 68.073 68.868 -0.037 0.000 0.862 122 T HN 0.582 nan 8.240 nan 0.000 0.441 123 N N 0.536 119.213 118.700 -0.039 0.000 2.244 123 N HA -0.016 4.723 4.740 -0.001 0.000 0.183 123 N C 2.183 177.678 175.510 -0.026 0.000 1.016 123 N CA 0.681 53.711 53.050 -0.033 0.000 0.866 123 N CB -0.150 38.316 38.487 -0.035 0.000 0.980 123 N HN 0.372 nan 8.380 nan 0.000 0.430 124 A N 1.023 123.827 122.820 -0.026 0.000 1.902 124 A HA -0.064 4.255 4.320 -0.001 0.000 0.217 124 A C 2.334 179.902 177.584 -0.027 0.000 1.181 124 A CA 1.847 53.872 52.037 -0.021 0.000 0.623 124 A CB -1.225 17.762 19.000 -0.021 0.000 0.818 124 A HN 0.388 nan 8.150 nan 0.000 0.443 125 G N -0.152 108.623 108.800 -0.042 0.000 2.446 125 G HA2 -0.187 3.773 3.960 -0.001 0.000 0.217 125 G HA3 -0.187 3.773 3.960 -0.001 0.000 0.217 125 G C 1.571 176.451 174.900 -0.034 0.000 1.168 125 G CA 1.085 46.152 45.100 -0.056 0.000 0.771 125 G HN 0.431 nan 8.290 nan 0.000 0.551 126 L N -0.378 120.828 121.223 -0.028 0.000 2.046 126 L HA -0.039 4.301 4.340 -0.001 0.000 0.208 126 L C 2.696 179.557 176.870 -0.016 0.000 1.077 126 L CA 0.576 55.402 54.840 -0.024 0.000 0.747 126 L CB -0.394 41.648 42.059 -0.028 0.000 0.896 126 L HN 0.240 nan 8.230 nan 0.000 0.432 127 L N 0.068 121.284 121.223 -0.011 0.000 2.056 127 L HA -0.095 4.244 4.340 -0.001 0.000 0.207 127 L C 2.627 179.507 176.870 0.017 0.000 1.078 127 L CA 1.945 56.786 54.840 0.002 0.000 0.749 127 L CB -0.782 41.279 42.059 0.002 0.000 0.901 127 L HN 0.132 nan 8.230 nan 0.000 0.433 128 A N -0.218 122.610 122.820 0.014 0.000 1.883 128 A HA -0.172 4.147 4.320 -0.001 0.000 0.217 128 A C 2.482 180.093 177.584 0.044 0.000 1.186 128 A CA 2.078 54.134 52.037 0.030 0.000 0.624 128 A CB -1.287 17.725 19.000 0.020 0.000 0.822 128 A HN 0.591 nan 8.150 nan 0.000 0.444 129 A N -0.876 121.961 122.820 0.028 0.000 1.908 129 A HA -0.252 4.068 4.320 -0.001 0.000 0.218 129 A C 2.128 179.741 177.584 0.048 0.000 1.181 129 A CA 1.829 53.887 52.037 0.036 0.000 0.627 129 A CB -0.582 18.424 19.000 0.010 0.000 0.818 129 A HN 0.679 nan 8.150 nan 0.000 0.445 130 Q N -0.682 119.135 119.800 0.029 0.000 2.119 130 Q HA -0.057 4.282 4.340 -0.001 0.000 0.201 130 Q C 2.030 178.083 176.000 0.088 0.000 0.972 130 Q CA 1.365 57.188 55.803 0.034 0.000 0.847 130 Q CB -0.284 28.459 28.738 0.008 0.000 0.903 130 Q HN 0.754 nan 8.270 nan 0.000 0.433 131 I N 0.563 121.188 120.570 0.091 0.000 2.163 131 I HA -0.318 3.851 4.170 -0.001 0.000 0.243 131 I C 2.139 178.373 176.117 0.195 0.000 1.085 131 I CA 1.194 62.570 61.300 0.127 0.000 1.347 131 I CB -0.278 37.783 38.000 0.102 0.000 1.044 131 I HN 0.215 nan 8.210 nan 0.000 0.408 132 L N 0.301 121.636 121.223 0.187 0.000 2.017 132 L HA -0.139 4.200 4.340 -0.001 0.000 0.208 132 L C 2.613 179.681 176.870 0.329 0.000 1.073 132 L CA 1.655 56.661 54.840 0.276 0.000 0.745 132 L CB -1.168 41.012 42.059 0.201 0.000 0.894 132 L HN 0.328 nan 8.230 nan 0.000 0.432 133 G N -0.544 108.395 108.800 0.231 0.000 2.509 133 G HA2 -0.213 3.747 3.960 -0.001 0.000 0.218 133 G HA3 -0.213 3.747 3.960 -0.001 0.000 0.218 133 G C 1.738 176.771 174.900 0.222 0.000 1.124 133 G CA 0.831 46.074 45.100 0.239 0.000 0.776 133 G HN 0.510 nan 8.290 nan 0.000 0.547 134 S N -0.072 115.715 115.700 0.145 0.000 2.419 134 S HA 0.004 4.473 4.470 -0.001 0.000 0.233 134 S C 1.832 176.200 174.600 -0.387 0.000 1.016 134 S CA 0.880 59.030 58.200 -0.083 0.000 0.974 134 S CB -0.394 62.742 63.200 -0.106 0.000 0.786 134 S HN 0.259 nan 8.310 nan 0.000 0.492 135 F N 0.612 120.497 119.950 -0.108 0.000 2.653 135 F HA 0.343 4.870 4.527 -0.000 0.000 0.288 135 F C 0.972 176.515 175.800 -0.429 0.000 1.121 135 F CA -0.264 57.559 58.000 -0.293 0.000 1.384 135 F CB 0.221 38.978 39.000 -0.404 0.000 1.115 135 F HN 0.215 nan 8.300 nan 0.000 0.599 136 H N 1.045 120.231 119.070 0.193 0.000 2.623 136 H HA 0.157 4.712 4.556 -0.001 0.000 0.299 136 H C 0.151 175.542 175.328 0.104 0.000 1.052 136 H CA -0.466 55.660 56.048 0.130 0.000 1.231 136 H CB 0.965 30.798 29.762 0.118 0.000 1.389 136 H HN 0.079 nan 8.280 nan 0.000 0.469 137 D N 2.100 122.586 120.400 0.144 0.000 2.133 137 D HA -0.158 4.481 4.640 -0.001 0.000 0.195 137 D C 1.199 177.579 176.300 0.133 0.000 0.997 137 D CA 1.208 55.271 54.000 0.105 0.000 0.840 137 D CB 0.243 41.077 40.800 0.055 0.000 0.947 137 D HN 0.545 nan 8.370 nan 0.000 0.452 138 D N 0.037 120.514 120.400 0.129 0.000 2.123 138 D HA -0.102 4.537 4.640 -0.001 0.000 0.196 138 D C 2.292 178.653 176.300 0.102 0.000 0.992 138 D CA 0.491 54.550 54.000 0.099 0.000 0.833 138 D CB -0.257 40.591 40.800 0.079 0.000 0.954 138 D HN 0.290 nan 8.370 nan 0.000 0.455 139 I N -0.067 120.580 120.570 0.128 0.000 2.202 139 I HA -0.266 3.903 4.170 -0.001 0.000 0.242 139 I C 2.358 178.534 176.117 0.098 0.000 1.091 139 I CA 1.018 62.382 61.300 0.107 0.000 1.368 139 I CB -0.284 37.793 38.000 0.128 0.000 1.058 139 I HN 0.052 nan 8.210 nan 0.000 0.410 140 H N 1.154 120.257 119.070 0.055 0.000 2.352 140 H HA -0.221 4.334 4.556 -0.002 0.000 0.299 140 H C 1.813 177.154 175.328 0.021 0.000 1.097 140 H CA 2.182 58.247 56.048 0.029 0.000 1.311 140 H CB 0.043 29.812 29.762 0.012 0.000 1.377 140 H HN 0.237 nan 8.280 nan 0.000 0.504 141 D N -0.261 120.237 120.400 0.164 0.000 2.117 141 D HA -0.128 4.511 4.640 -0.001 0.000 0.197 141 D C 2.197 178.522 176.300 0.042 0.000 0.987 141 D CA 1.259 55.319 54.000 0.100 0.000 0.829 141 D CB -0.565 40.285 40.800 0.083 0.000 0.961 141 D HN 0.544 nan 8.370 nan 0.000 0.460 142 A N 0.370 123.209 122.820 0.032 0.000 1.930 142 A HA -0.094 4.225 4.320 -0.001 0.000 0.217 142 A C 2.355 179.930 177.584 -0.015 0.000 1.175 142 A CA 0.812 52.857 52.037 0.013 0.000 0.627 142 A CB -0.700 18.313 19.000 0.022 0.000 0.815 142 A HN 0.200 nan 8.150 nan 0.000 0.443 143 L N -0.669 120.523 121.223 -0.051 0.000 2.046 143 L HA -0.169 4.170 4.340 -0.001 0.000 0.208 143 L C 2.697 179.511 176.870 -0.092 0.000 1.077 143 L CA 1.303 56.086 54.840 -0.094 0.000 0.747 143 L CB -0.485 41.464 42.059 -0.183 0.000 0.896 143 L HN 0.334 nan 8.230 nan 0.000 0.432 144 E N 0.176 120.320 120.200 -0.093 0.000 2.051 144 E HA -0.195 4.154 4.350 -0.001 0.000 0.192 144 E C 2.376 178.966 176.600 -0.017 0.000 0.991 144 E CA 1.121 57.494 56.400 -0.046 0.000 0.799 144 E CB -0.276 29.428 29.700 0.008 0.000 0.748 144 E HN 0.453 nan 8.360 nan 0.000 0.449 145 L N 0.534 121.753 121.223 -0.006 0.000 2.012 145 L HA -0.215 4.124 4.340 -0.001 0.000 0.210 145 L C 2.885 179.752 176.870 -0.005 0.000 1.073 145 L CA 1.358 56.198 54.840 0.001 0.000 0.748 145 L CB -0.304 41.759 42.059 0.008 0.000 0.891 145 L HN 0.085 nan 8.230 nan 0.000 0.431 146 R N 0.058 120.552 120.500 -0.011 0.000 2.073 146 R HA -0.230 4.110 4.340 -0.001 0.000 0.234 146 R C 2.484 178.775 176.300 -0.015 0.000 1.134 146 R CA 1.856 57.949 56.100 -0.012 0.000 0.952 146 R CB -0.213 30.078 30.300 -0.016 0.000 0.850 146 R HN 0.219 nan 8.270 nan 0.000 0.433 147 R N 0.567 121.053 120.500 -0.023 0.000 2.081 147 R HA -0.180 4.159 4.340 -0.001 0.000 0.235 147 R C 2.175 178.466 176.300 -0.014 0.000 1.131 147 R CA 2.031 58.117 56.100 -0.023 0.000 0.960 147 R CB -0.224 30.057 30.300 -0.032 0.000 0.856 147 R HN 0.370 nan 8.270 nan 0.000 0.436 148 E N -0.253 119.941 120.200 -0.010 0.000 2.077 148 E HA -0.197 4.152 4.350 -0.001 0.000 0.193 148 E C 1.736 178.334 176.600 -0.003 0.000 0.989 148 E CA 1.201 57.599 56.400 -0.005 0.000 0.800 148 E CB -0.105 29.595 29.700 -0.000 0.000 0.746 148 E HN 0.491 nan 8.360 nan 0.000 0.452 149 A N 0.971 123.789 122.820 -0.003 0.000 1.898 149 A HA -0.134 4.185 4.320 -0.001 0.000 0.216 149 A C 2.138 179.720 177.584 -0.003 0.000 1.181 149 A CA 1.188 53.224 52.037 -0.002 0.000 0.620 149 A CB -0.550 18.450 19.000 -0.000 0.000 0.819 149 A HN 0.321 nan 8.150 nan 0.000 0.442 150 I N -0.550 120.016 120.570 -0.005 0.000 2.226 150 I HA -0.234 3.936 4.170 -0.001 0.000 0.245 150 I C 2.623 178.736 176.117 -0.007 0.000 1.100 150 I CA 1.548 62.844 61.300 -0.007 0.000 1.374 150 I CB -0.299 37.695 38.000 -0.010 0.000 1.057 150 I HN 0.390 nan 8.210 nan 0.000 0.413 151 E N 1.690 121.886 120.200 -0.007 0.000 2.058 151 E HA -0.295 4.055 4.350 -0.001 0.000 0.194 151 E C 2.124 178.721 176.600 -0.004 0.000 0.997 151 E CA 1.632 58.028 56.400 -0.006 0.000 0.801 151 E CB -0.074 29.622 29.700 -0.006 0.000 0.746 151 E HN 0.395 nan 8.360 nan 0.000 0.450 152 K N 0.261 120.659 120.400 -0.003 0.000 2.025 152 K HA -0.184 4.135 4.320 -0.001 0.000 0.207 152 K C 1.997 178.596 176.600 -0.002 0.000 1.049 152 K CA 1.673 57.959 56.287 -0.002 0.000 0.933 152 K CB -0.206 32.294 32.500 -0.000 0.000 0.714 152 K HN -0.021 nan 8.250 nan 0.000 0.438 153 D N 0.034 120.433 120.400 -0.002 0.000 2.104 153 D HA -0.146 4.493 4.640 -0.001 0.000 0.194 153 D C 1.795 178.093 176.300 -0.003 0.000 0.994 153 D CA 1.201 55.200 54.000 -0.002 0.000 0.830 153 D CB 0.048 40.846 40.800 -0.002 0.000 0.959 153 D HN 0.029 nan 8.370 nan 0.000 0.452 154 V N 0.248 120.159 119.914 -0.005 0.000 2.307 154 V HA -0.157 3.962 4.120 -0.001 0.000 0.245 154 V C 2.645 178.736 176.094 -0.005 0.000 1.045 154 V CA 1.894 64.191 62.300 -0.006 0.000 1.024 154 V CB -0.557 31.262 31.823 -0.007 0.000 0.651 154 V HN 0.188 nan 8.190 nan 0.000 0.449 155 R N 0.220 120.717 120.500 -0.004 0.000 2.081 155 R HA -0.156 4.184 4.340 -0.001 0.000 0.235 155 R C 2.041 178.339 176.300 -0.003 0.000 1.131 155 R CA 1.926 58.024 56.100 -0.004 0.000 0.960 155 R CB -0.063 30.235 30.300 -0.003 0.000 0.856 155 R HN 0.613 nan 8.270 nan 0.000 0.436 156 E N -1.096 119.103 120.200 -0.002 0.000 2.452 156 E HA 0.108 4.457 4.350 -0.001 0.000 0.197 156 E C 0.846 177.445 176.600 -0.001 0.000 1.022 156 E CA 0.209 56.608 56.400 -0.001 0.000 0.890 156 E CB 0.906 30.606 29.700 -0.001 0.000 0.918 156 E HN 0.463 nan 8.360 nan 0.000 0.496 157 G N 0.583 109.381 108.800 -0.002 0.000 3.137 157 G HA2 0.064 4.023 3.960 -0.001 0.000 0.163 157 G HA3 0.064 4.023 3.960 -0.001 0.000 0.163 157 G C 0.214 175.113 174.900 -0.002 0.000 1.602 157 G CA 0.153 45.252 45.100 -0.002 0.000 1.067 157 G HN 0.065 nan 8.290 nan 0.000 0.568 158 S N -0.282 115.417 115.700 -0.003 0.000 3.587 158 S HA -0.147 4.322 4.470 -0.001 0.000 0.337 158 S C -0.325 174.273 174.600 -0.003 0.000 1.119 158 S CA 1.371 59.568 58.200 -0.004 0.000 0.976 158 S CB -1.417 61.781 63.200 -0.005 0.000 0.922 158 S HN 0.663 nan 8.310 nan 0.000 0.503 159 E N 0.738 120.937 120.200 -0.003 0.000 2.229 159 E HA 0.594 4.943 4.350 -0.001 0.000 0.283 159 E C 0.288 176.887 176.600 -0.002 0.000 1.030 159 E CA -0.236 56.162 56.400 -0.002 0.000 0.836 159 E CB 0.626 30.325 29.700 -0.002 0.000 1.068 159 E HN 0.414 nan 8.360 nan 0.000 0.401 160 L N 2.757 123.978 121.223 -0.003 0.000 2.379 160 L HA 0.631 4.970 4.340 -0.001 0.000 0.269 160 L C -0.178 176.691 176.870 -0.002 0.000 1.084 160 L CA -0.840 53.998 54.840 -0.003 0.000 0.802 160 L CB 0.915 42.972 42.059 -0.003 0.000 1.175 160 L HN 0.322 nan 8.230 nan 0.000 0.448 161 V N 0.000 119.913 119.914 -0.002 0.000 2.409 161 V HA 0.000 4.119 4.120 -0.001 0.000 0.244 161 V CA 0.000 62.299 62.300 -0.002 0.000 1.235 161 V CB 0.000 31.822 31.823 -0.002 0.000 1.184 161 V HN 0.000 nan 8.190 nan 0.000 0.556