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 3ks2_1_E DATA FIRST_RESID 18 DATA SEQUENCE AINSGATLKD INAIPDDMMD DIYSYAYDFY NKGRIEEAEV FFRFLCIYDF DATA SEQUENCE YNVDYIMGLA AIYQIKEQFQ QAADLYAVAF ALGKNDYTPV FHTGQCQLRL DATA SEQUENCE KAPLKAKECF ELVIQHSNDE KLKIKAQSYL DAIQDIK 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 18 A HA 0.000 nan 4.320 nan 0.000 0.244 18 A C 0.000 177.584 177.584 0.001 0.000 1.274 18 A CA 0.000 52.037 52.037 0.000 0.000 0.836 18 A CB 0.000 19.000 19.000 0.001 0.000 0.831 19 I N -0.677 119.894 120.570 0.001 0.000 4.519 19 I HA -0.420 3.750 4.170 -0.001 0.000 0.056 19 I C 0.561 176.679 176.117 0.002 0.000 0.610 19 I CA 2.948 64.248 61.300 0.001 0.000 0.951 19 I CB -1.580 36.421 38.000 0.001 0.000 0.858 19 I HN 1.765 nan 8.210 nan 0.000 0.164 20 N N -0.473 118.228 118.700 0.002 0.000 4.875 20 N HA -0.263 4.477 4.740 -0.001 0.000 0.299 20 N C 0.383 175.895 175.510 0.003 0.000 0.905 20 N CA 1.890 54.941 53.050 0.002 0.000 1.035 20 N CB -1.197 37.291 38.487 0.002 0.000 0.829 20 N HN 0.482 nan 8.380 nan 0.000 0.545 21 S N -1.054 114.648 115.700 0.004 0.000 2.931 21 S HA 0.601 5.071 4.470 -0.001 0.000 0.251 21 S C 0.701 175.304 174.600 0.006 0.000 1.078 21 S CA 1.681 59.884 58.200 0.005 0.000 0.835 21 S CB -0.344 62.859 63.200 0.006 0.000 0.798 21 S HN 1.642 nan 8.310 nan 0.000 0.495 22 G N 0.865 109.668 108.800 0.005 0.000 2.331 22 G HA2 0.274 4.234 3.960 -0.001 0.000 0.479 22 G HA3 0.274 4.234 3.960 -0.001 0.000 0.479 22 G C -0.669 174.234 174.900 0.005 0.000 1.262 22 G CA -0.432 44.671 45.100 0.005 0.000 1.029 22 G HN 0.841 nan 8.290 nan 0.000 0.487 23 A N 0.891 123.714 122.820 0.005 0.000 2.666 23 A HA 0.700 5.019 4.320 -0.001 0.000 0.301 23 A C 0.885 178.473 177.584 0.006 0.000 1.470 23 A CA 1.545 53.585 52.037 0.005 0.000 1.159 23 A CB -1.128 17.875 19.000 0.005 0.000 1.116 23 A HN 2.176 nan 8.150 nan 0.000 0.548 24 T N -0.996 113.562 114.554 0.007 0.000 2.681 24 T HA 0.748 5.097 4.350 -0.001 0.000 0.296 24 T C -0.480 174.226 174.700 0.010 0.000 1.157 24 T CA -0.219 61.886 62.100 0.009 0.000 1.025 24 T CB 1.336 70.210 68.868 0.009 0.000 1.441 24 T HN 1.583 nan 8.240 nan 0.000 0.504 25 L N -1.921 119.309 121.223 0.012 0.000 4.963 25 L HA 0.280 4.620 4.340 -0.001 0.000 0.271 25 L C -0.660 176.220 176.870 0.017 0.000 1.136 25 L CA -0.997 53.852 54.840 0.014 0.000 1.276 25 L CB -1.423 40.644 42.059 0.012 0.000 1.659 25 L HN 0.937 nan 8.230 nan 0.000 0.630 26 K N 2.181 122.593 120.400 0.019 0.000 4.868 26 K HA -0.139 4.180 4.320 -0.001 0.000 0.324 26 K C 0.521 177.135 176.600 0.024 0.000 0.971 26 K CA 1.610 57.909 56.287 0.021 0.000 1.034 26 K CB -0.313 32.197 32.500 0.017 0.000 1.672 26 K HN 0.962 nan 8.250 nan 0.000 0.426 27 D N 0.832 121.250 120.400 0.031 0.000 2.278 27 D HA -0.028 4.611 4.640 -0.001 0.000 0.240 27 D C 1.002 177.322 176.300 0.033 0.000 1.347 27 D CA 0.117 54.138 54.000 0.034 0.000 0.945 27 D CB 0.365 41.192 40.800 0.045 0.000 1.175 27 D HN 0.301 nan 8.370 nan 0.000 0.519 28 I N -1.603 118.988 120.570 0.034 0.000 5.757 28 I HA -0.244 3.926 4.170 -0.001 0.000 0.126 28 I C 0.861 177.006 176.117 0.046 0.000 1.816 28 I CA -0.074 61.245 61.300 0.032 0.000 2.037 28 I CB -2.411 35.603 38.000 0.024 0.000 3.387 28 I HN 0.345 nan 8.210 nan 0.000 0.169 29 N N 1.358 120.101 118.700 0.071 0.000 2.364 29 N HA 0.085 4.825 4.740 -0.001 0.000 0.183 29 N C 1.219 176.768 175.510 0.065 0.000 1.022 29 N CA 1.078 54.202 53.050 0.123 0.000 0.883 29 N CB 0.040 38.639 38.487 0.187 0.000 0.965 29 N HN 0.747 nan 8.380 nan 0.000 0.438 30 A N 1.147 123.973 122.820 0.010 0.000 2.591 30 A HA 0.032 4.352 4.320 -0.001 0.000 0.244 30 A C 0.348 177.865 177.584 -0.111 0.000 1.031 30 A CA 0.393 52.386 52.037 -0.074 0.000 0.767 30 A CB -0.334 18.645 19.000 -0.035 0.000 0.942 30 A HN 0.224 nan 8.150 nan 0.000 0.514 31 I N 4.333 124.762 120.570 -0.235 0.000 2.377 31 I HA 0.263 4.433 4.170 -0.001 0.000 0.293 31 I C -1.965 174.087 176.117 -0.108 0.000 0.987 31 I CA -2.055 59.146 61.300 -0.164 0.000 1.185 31 I CB 1.417 39.277 38.000 -0.234 0.000 1.341 31 I HN 0.458 nan 8.210 nan 0.000 0.455 32 P HA 0.002 nan 4.420 nan 0.000 0.267 32 P C -0.035 177.248 177.300 -0.028 0.000 1.201 32 P CA 0.024 63.106 63.100 -0.031 0.000 0.775 32 P CB 0.715 32.408 31.700 -0.013 0.000 0.854 33 D N 0.613 121.002 120.400 -0.018 0.000 2.117 33 D HA -0.151 4.488 4.640 -0.001 0.000 0.198 33 D C 1.379 177.681 176.300 0.004 0.000 0.982 33 D CA 1.201 55.197 54.000 -0.006 0.000 0.828 33 D CB -0.469 40.328 40.800 -0.004 0.000 0.967 33 D HN 0.573 nan 8.370 nan 0.000 0.464 34 D N 0.151 120.551 120.400 -0.000 0.000 2.309 34 D HA -0.188 4.451 4.640 -0.001 0.000 0.212 34 D C 1.866 178.168 176.300 0.003 0.000 0.968 34 D CA 0.560 54.560 54.000 0.000 0.000 0.882 34 D CB -0.213 40.586 40.800 -0.002 0.000 0.918 34 D HN 0.279 nan 8.370 nan 0.000 0.503 35 M N -0.835 118.770 119.600 0.007 0.000 2.447 35 M HA 0.070 4.549 4.480 -0.001 0.000 0.266 35 M C 2.117 178.434 176.300 0.028 0.000 1.120 35 M CA 0.154 55.464 55.300 0.018 0.000 1.166 35 M CB 0.111 32.723 32.600 0.020 0.000 1.349 35 M HN -0.090 nan 8.290 nan 0.000 0.463 36 M N 1.172 120.788 119.600 0.027 0.000 2.149 36 M HA -0.221 4.258 4.480 -0.001 0.000 0.261 36 M C 1.050 177.398 176.300 0.080 0.000 1.064 36 M CA 1.986 57.317 55.300 0.051 0.000 1.102 36 M CB -0.328 32.298 32.600 0.044 0.000 1.369 36 M HN 0.212 nan 8.290 nan 0.000 0.408 37 D N 0.020 120.460 120.400 0.068 0.000 2.117 37 D HA -0.143 4.496 4.640 -0.001 0.000 0.198 37 D C 1.625 177.944 176.300 0.032 0.000 0.982 37 D CA 1.309 55.359 54.000 0.084 0.000 0.828 37 D CB -0.536 40.290 40.800 0.043 0.000 0.967 37 D HN 0.368 nan 8.370 nan 0.000 0.464 38 D N 0.314 120.693 120.400 -0.035 0.000 2.182 38 D HA -0.087 4.552 4.640 -0.001 0.000 0.201 38 D C 2.218 178.396 176.300 -0.204 0.000 0.986 38 D CA 0.342 54.245 54.000 -0.160 0.000 0.847 38 D CB -0.128 40.617 40.800 -0.092 0.000 0.942 38 D HN 0.291 nan 8.370 nan 0.000 0.467 39 I N -0.175 120.362 120.570 -0.055 0.000 2.252 39 I HA -0.280 3.890 4.170 -0.001 0.000 0.245 39 I C 2.257 178.241 176.117 -0.221 0.000 1.102 39 I CA 0.737 61.964 61.300 -0.121 0.000 1.385 39 I CB -0.278 37.692 38.000 -0.051 0.000 1.064 39 I HN -0.003 nan 8.210 nan 0.000 0.414 40 Y N 1.878 122.055 120.300 -0.206 0.000 2.128 40 Y HA -0.301 4.248 4.550 -0.001 0.000 0.284 40 Y C 2.838 178.613 175.900 -0.209 0.000 1.154 40 Y CA 1.693 59.691 58.100 -0.170 0.000 1.149 40 Y CB -0.490 37.999 38.460 0.048 0.000 0.976 40 Y HN 0.045 nan 8.280 nan 0.000 0.505 41 S N -0.506 115.047 115.700 -0.246 0.000 2.365 41 S HA -0.257 4.212 4.470 -0.001 0.000 0.225 41 S C 1.807 176.192 174.600 -0.358 0.000 1.039 41 S CA 1.846 59.850 58.200 -0.327 0.000 1.033 41 S CB -0.779 62.205 63.200 -0.359 0.000 0.887 41 S HN 0.649 nan 8.310 nan 0.000 0.447 42 Y N 1.402 121.444 120.300 -0.430 0.000 2.242 42 Y HA -0.100 4.450 4.550 -0.001 0.000 0.291 42 Y C 2.648 178.149 175.900 -0.666 0.000 1.137 42 Y CA 0.587 58.307 58.100 -0.634 0.000 1.181 42 Y CB -0.486 37.233 38.460 -1.236 0.000 0.989 42 Y HN 0.280 nan 8.280 nan 0.000 0.527 43 A N -0.437 122.037 122.820 -0.576 0.000 1.902 43 A HA -0.235 4.085 4.320 -0.001 0.000 0.217 43 A C 1.918 179.425 177.584 -0.128 0.000 1.181 43 A CA 1.560 53.274 52.037 -0.539 0.000 0.623 43 A CB -1.151 17.142 19.000 -1.180 0.000 0.818 43 A HN 0.500 nan 8.150 nan 0.000 0.443 44 Y N 0.755 120.883 120.300 -0.287 0.000 2.114 44 Y HA -0.177 4.372 4.550 -0.001 0.000 0.284 44 Y C 2.195 178.191 175.900 0.160 0.000 1.143 44 Y CA 1.577 59.666 58.100 -0.020 0.000 1.135 44 Y CB -0.591 37.746 38.460 -0.206 0.000 0.980 44 Y HN 0.359 nan 8.280 nan 0.000 0.499 45 D N -0.655 119.885 120.400 0.233 0.000 2.116 45 D HA -0.233 4.406 4.640 -0.001 0.000 0.193 45 D C 2.227 178.750 176.300 0.372 0.000 0.998 45 D CA 1.648 55.807 54.000 0.265 0.000 0.836 45 D CB -0.661 40.340 40.800 0.334 0.000 0.951 45 D HN 0.384 nan 8.370 nan 0.000 0.449 46 F N -1.050 118.983 119.950 0.138 0.000 2.407 46 F HA -0.096 4.431 4.527 -0.001 0.000 0.299 46 F C 2.186 178.092 175.800 0.176 0.000 1.097 46 F CA 0.091 58.186 58.000 0.158 0.000 1.422 46 F CB -0.108 39.031 39.000 0.233 0.000 1.067 46 F HN 0.027 nan 8.300 nan 0.000 0.539 47 Y N 1.346 121.807 120.300 0.267 0.000 2.109 47 Y HA -0.263 4.287 4.550 -0.000 0.000 0.281 47 Y C 2.370 178.295 175.900 0.042 0.000 1.113 47 Y CA 1.418 59.617 58.100 0.165 0.000 1.098 47 Y CB -0.410 38.174 38.460 0.207 0.000 0.996 47 Y HN -0.126 nan 8.280 nan 0.000 0.485 48 N N 0.974 119.587 118.700 -0.145 0.000 2.021 48 N HA -0.229 4.510 4.740 -0.001 0.000 0.198 48 N C 1.273 176.687 175.510 -0.159 0.000 1.041 48 N CA 1.989 54.891 53.050 -0.247 0.000 0.862 48 N CB -0.618 37.757 38.487 -0.187 0.000 1.048 48 N HN 0.330 nan 8.380 nan 0.000 0.427 49 K N 0.450 120.806 120.400 -0.073 0.000 2.687 49 K HA 0.047 4.367 4.320 -0.001 0.000 0.197 49 K C 1.063 177.613 176.600 -0.083 0.000 1.018 49 K CA 0.460 56.702 56.287 -0.076 0.000 1.035 49 K CB -0.456 31.997 32.500 -0.079 0.000 0.834 49 K HN 0.409 nan 8.250 nan 0.000 0.496 50 G N 1.330 110.075 108.800 -0.091 0.000 2.257 50 G HA2 -0.373 3.587 3.960 -0.001 0.000 0.267 50 G HA3 -0.373 3.587 3.960 -0.001 0.000 0.267 50 G C 0.131 175.015 174.900 -0.027 0.000 0.984 50 G CA 0.073 45.127 45.100 -0.077 0.000 0.626 50 G HN 0.401 nan 8.290 nan 0.000 0.540 51 R N 0.806 121.298 120.500 -0.013 0.000 2.612 51 R HA 0.333 4.673 4.340 -0.001 0.000 0.273 51 R C 1.440 177.811 176.300 0.118 0.000 1.376 51 R CA -0.613 55.493 56.100 0.009 0.000 1.171 51 R CB 0.070 30.312 30.300 -0.095 0.000 1.151 51 R HN 0.213 nan 8.270 nan 0.000 0.560 52 I N 1.857 122.487 120.570 0.099 0.000 2.110 52 I HA -0.227 3.942 4.170 -0.001 0.000 0.236 52 I C 1.811 178.000 176.117 0.121 0.000 1.068 52 I CA 1.557 62.944 61.300 0.145 0.000 1.333 52 I CB -0.618 37.441 38.000 0.098 0.000 1.054 52 I HN 0.523 nan 8.210 nan 0.000 0.402 53 E N 0.562 120.798 120.200 0.059 0.000 2.219 53 E HA -0.245 4.104 4.350 -0.001 0.000 0.198 53 E C 1.915 178.526 176.600 0.018 0.000 0.998 53 E CA 1.288 57.700 56.400 0.021 0.000 0.818 53 E CB -0.122 29.579 29.700 0.000 0.000 0.741 53 E HN 0.596 nan 8.360 nan 0.000 0.477 54 E N 0.524 120.767 120.200 0.071 0.000 2.152 54 E HA -0.084 4.265 4.350 -0.001 0.000 0.192 54 E C 2.003 178.635 176.600 0.053 0.000 0.983 54 E CA 0.814 57.258 56.400 0.074 0.000 0.818 54 E CB -0.027 29.829 29.700 0.261 0.000 0.758 54 E HN 0.237 nan 8.360 nan 0.000 0.467 55 A N 1.543 124.501 122.820 0.230 0.000 2.016 55 A HA -0.165 4.154 4.320 -0.001 0.000 0.217 55 A C 2.033 179.736 177.584 0.198 0.000 1.162 55 A CA 1.003 53.198 52.037 0.263 0.000 0.662 55 A CB -0.306 18.958 19.000 0.440 0.000 0.812 55 A HN 0.252 nan 8.150 nan 0.000 0.450 56 E N 0.144 120.416 120.200 0.119 0.000 2.265 56 E HA -0.112 4.237 4.350 -0.001 0.000 0.196 56 E C 1.520 178.136 176.600 0.027 0.000 0.996 56 E CA 1.309 57.742 56.400 0.055 0.000 0.832 56 E CB -0.072 29.584 29.700 -0.073 0.000 0.756 56 E HN 0.356 nan 8.360 nan 0.000 0.491 57 V N 0.399 120.267 119.914 -0.076 0.000 2.273 57 V HA -0.191 3.928 4.120 -0.001 0.000 0.242 57 V C 1.963 178.011 176.094 -0.078 0.000 1.035 57 V CA 1.539 63.756 62.300 -0.138 0.000 1.013 57 V CB -0.762 30.867 31.823 -0.323 0.000 0.652 57 V HN 0.251 nan 8.190 nan 0.000 0.452 58 F N 0.037 119.906 119.950 -0.135 0.000 2.111 58 F HA -0.225 4.301 4.527 -0.001 0.000 0.300 58 F C 2.155 177.879 175.800 -0.126 0.000 1.088 58 F CA 1.654 59.515 58.000 -0.231 0.000 1.243 58 F CB -1.169 37.561 39.000 -0.450 0.000 0.996 58 F HN 0.077 nan 8.300 nan 0.000 0.483 59 F N -0.629 119.430 119.950 0.181 0.000 2.098 59 F HA -0.099 4.427 4.527 -0.001 0.000 0.294 59 F C 2.651 178.507 175.800 0.094 0.000 1.107 59 F CA 1.127 59.194 58.000 0.113 0.000 1.234 59 F CB -0.550 38.481 39.000 0.052 0.000 1.002 59 F HN -0.280 nan 8.300 nan 0.000 0.472 60 R N -0.170 120.486 120.500 0.260 0.000 2.170 60 R HA -0.243 4.096 4.340 -0.001 0.000 0.242 60 R C 2.171 178.564 176.300 0.155 0.000 1.145 60 R CA 1.560 57.765 56.100 0.176 0.000 0.984 60 R CB -0.557 29.814 30.300 0.118 0.000 0.869 60 R HN 0.335 nan 8.270 nan 0.000 0.455 61 F N 0.695 120.659 119.950 0.023 0.000 2.098 61 F HA -0.106 4.421 4.527 -0.001 0.000 0.294 61 F C 1.890 177.689 175.800 -0.002 0.000 1.107 61 F CA 1.260 59.254 58.000 -0.012 0.000 1.234 61 F CB -0.274 38.741 39.000 0.026 0.000 1.002 61 F HN -0.075 nan 8.300 nan 0.000 0.472 62 L N -0.506 120.817 121.223 0.167 0.000 2.079 62 L HA -0.316 4.024 4.340 -0.001 0.000 0.210 62 L C 2.550 179.370 176.870 -0.084 0.000 1.081 62 L CA 1.357 56.122 54.840 -0.126 0.000 0.752 62 L CB -0.917 40.843 42.059 -0.498 0.000 0.896 62 L HN 0.325 nan 8.230 nan 0.000 0.433 63 C N -0.475 118.854 119.300 0.048 0.000 2.440 63 C HA -0.092 4.367 4.460 -0.001 0.000 0.278 63 C C 2.698 177.763 174.990 0.126 0.000 1.295 63 C CA 0.131 59.227 59.018 0.129 0.000 1.738 63 C CB -0.604 27.235 27.740 0.165 0.000 1.987 63 C HN 0.432 nan 8.230 nan 0.000 0.492 64 I N -0.448 120.100 120.570 -0.036 0.000 2.208 64 I HA -0.237 3.933 4.170 -0.001 0.000 0.245 64 I C 2.370 178.346 176.117 -0.235 0.000 1.097 64 I CA 1.841 63.029 61.300 -0.186 0.000 1.363 64 I CB -0.408 37.375 38.000 -0.361 0.000 1.051 64 I HN 0.319 nan 8.210 nan 0.000 0.413 65 Y N 0.556 120.734 120.300 -0.204 0.000 2.196 65 Y HA -0.134 4.416 4.550 -0.001 0.000 0.265 65 Y C 1.437 177.331 175.900 -0.010 0.000 1.076 65 Y CA 0.977 58.987 58.100 -0.151 0.000 1.070 65 Y CB -0.461 37.867 38.460 -0.221 0.000 1.009 65 Y HN 0.010 nan 8.280 nan 0.000 0.473 66 D N -0.201 120.353 120.400 0.257 0.000 2.518 66 D HA 0.025 4.665 4.640 -0.001 0.000 0.230 66 D C 0.389 176.830 176.300 0.236 0.000 1.138 66 D CA -0.246 53.911 54.000 0.261 0.000 0.964 66 D CB -0.520 40.474 40.800 0.324 0.000 1.011 66 D HN 0.134 nan 8.370 nan 0.000 0.517 67 F N 2.163 122.062 119.950 -0.085 0.000 2.502 67 F HA 0.016 4.543 4.527 -0.000 0.000 0.298 67 F C 0.402 176.004 175.800 -0.329 0.000 1.111 67 F CA 0.704 58.552 58.000 -0.254 0.000 1.445 67 F CB 0.068 38.781 39.000 -0.478 0.000 1.081 67 F HN 0.299 nan 8.300 nan 0.000 0.558 68 Y N -0.208 120.181 120.300 0.149 0.000 2.718 68 Y HA 0.176 4.726 4.550 -0.001 0.000 0.322 68 Y C 0.389 176.248 175.900 -0.069 0.000 1.122 68 Y CA -0.640 57.483 58.100 0.038 0.000 1.348 68 Y CB -0.639 37.875 38.460 0.090 0.000 1.174 68 Y HN -0.096 nan 8.280 nan 0.000 0.523 69 N N 0.618 119.285 118.700 -0.055 0.000 2.457 69 N HA 0.099 4.839 4.740 -0.001 0.000 0.250 69 N C 0.897 176.265 175.510 -0.237 0.000 0.982 69 N CA 0.086 53.006 53.050 -0.217 0.000 0.941 69 N CB 1.569 39.744 38.487 -0.519 0.000 1.120 69 N HN 0.074 nan 8.380 nan 0.000 0.505 70 V N 2.954 122.760 119.914 -0.181 0.000 2.324 70 V HA -0.231 3.888 4.120 -0.001 0.000 0.250 70 V C 1.656 177.668 176.094 -0.136 0.000 1.060 70 V CA 1.579 63.806 62.300 -0.122 0.000 1.042 70 V CB -0.305 31.478 31.823 -0.065 0.000 0.650 70 V HN 0.615 nan 8.190 nan 0.000 0.450 71 D N -0.821 119.431 120.400 -0.246 0.000 2.117 71 D HA -0.171 4.469 4.640 -0.001 0.000 0.197 71 D C 2.132 178.412 176.300 -0.035 0.000 0.987 71 D CA 1.712 55.585 54.000 -0.212 0.000 0.829 71 D CB -0.237 40.280 40.800 -0.472 0.000 0.961 71 D HN 0.634 nan 8.370 nan 0.000 0.460 72 Y N 0.506 120.768 120.300 -0.063 0.000 2.220 72 Y HA -0.099 4.450 4.550 -0.001 0.000 0.291 72 Y C 2.594 178.454 175.900 -0.066 0.000 1.129 72 Y CA -0.157 57.978 58.100 0.059 0.000 1.161 72 Y CB 0.024 38.513 38.460 0.049 0.000 0.997 72 Y HN -0.076 nan 8.280 nan 0.000 0.522 73 I N -0.265 120.278 120.570 -0.045 0.000 2.226 73 I HA -0.302 3.868 4.170 -0.001 0.000 0.245 73 I C 2.243 178.255 176.117 -0.174 0.000 1.100 73 I CA 1.465 62.657 61.300 -0.180 0.000 1.374 73 I CB -0.802 37.041 38.000 -0.261 0.000 1.057 73 I HN 0.374 nan 8.210 nan 0.000 0.413 74 M N 0.649 120.190 119.600 -0.099 0.000 2.117 74 M HA -0.124 4.356 4.480 -0.001 0.000 0.262 74 M C 2.429 178.596 176.300 -0.222 0.000 1.065 74 M CA 1.825 57.090 55.300 -0.058 0.000 1.114 74 M CB -1.811 30.833 32.600 0.073 0.000 1.361 74 M HN 0.287 nan 8.290 nan 0.000 0.408 75 G N 0.512 109.109 108.800 -0.338 0.000 2.514 75 G HA2 -0.239 3.721 3.960 -0.001 0.000 0.217 75 G HA3 -0.239 3.721 3.960 -0.001 0.000 0.217 75 G C 1.495 175.735 174.900 -1.099 0.000 1.198 75 G CA 0.864 45.373 45.100 -0.986 0.000 0.780 75 G HN 0.371 nan 8.290 nan 0.000 0.565 76 L N 1.574 122.358 121.223 -0.732 0.000 2.042 76 L HA 0.038 4.377 4.340 -0.001 0.000 0.210 76 L C 3.110 179.833 176.870 -0.246 0.000 1.076 76 L CA 2.198 56.817 54.840 -0.368 0.000 0.749 76 L CB -1.010 41.019 42.059 -0.051 0.000 0.893 76 L HN 0.285 nan 8.230 nan 0.000 0.432 77 A N -0.729 121.915 122.820 -0.292 0.000 1.902 77 A HA -0.093 4.226 4.320 -0.001 0.000 0.217 77 A C 2.432 179.827 177.584 -0.315 0.000 1.181 77 A CA 1.749 53.552 52.037 -0.389 0.000 0.623 77 A CB -1.132 17.284 19.000 -0.974 0.000 0.818 77 A HN 0.542 nan 8.150 nan 0.000 0.443 78 A N -0.386 122.259 122.820 -0.292 0.000 2.024 78 A HA -0.078 4.241 4.320 -0.001 0.000 0.220 78 A C 2.064 179.589 177.584 -0.098 0.000 1.164 78 A CA 1.528 53.488 52.037 -0.129 0.000 0.643 78 A CB -0.532 18.355 19.000 -0.189 0.000 0.806 78 A HN 0.534 nan 8.150 nan 0.000 0.451 79 I N -2.535 117.904 120.570 -0.218 0.000 2.400 79 I HA -0.173 3.997 4.170 -0.001 0.000 0.248 79 I C 2.119 178.143 176.117 -0.156 0.000 1.109 79 I CA 1.028 62.230 61.300 -0.164 0.000 1.425 79 I CB -0.361 37.490 38.000 -0.248 0.000 1.094 79 I HN 0.394 nan 8.210 nan 0.000 0.425 80 Y N 0.792 121.026 120.300 -0.111 0.000 2.403 80 Y HA -0.253 4.297 4.550 -0.001 0.000 0.291 80 Y C 2.728 178.530 175.900 -0.162 0.000 1.143 80 Y CA 1.113 59.138 58.100 -0.124 0.000 1.257 80 Y CB -0.124 38.257 38.460 -0.131 0.000 0.984 80 Y HN 0.262 nan 8.280 nan 0.000 0.550 81 Q N 0.275 120.104 119.800 0.048 0.000 2.123 81 Q HA -0.107 4.233 4.340 -0.001 0.000 0.196 81 Q C 2.043 178.057 176.000 0.023 0.000 0.958 81 Q CA 1.086 56.930 55.803 0.068 0.000 0.841 81 Q CB -0.004 28.880 28.738 0.243 0.000 0.915 81 Q HN 0.536 nan 8.270 nan 0.000 0.455 82 I N 0.620 121.225 120.570 0.058 0.000 2.315 82 I HA -0.240 3.930 4.170 -0.001 0.000 0.248 82 I C 1.815 177.923 176.117 -0.015 0.000 1.117 82 I CA 1.100 62.440 61.300 0.066 0.000 1.404 82 I CB -0.248 37.821 38.000 0.116 0.000 1.071 82 I HN 0.057 nan 8.210 nan 0.000 0.419 83 K N 1.075 121.439 120.400 -0.059 0.000 2.574 83 K HA -0.062 4.257 4.320 -0.001 0.000 0.193 83 K C 0.041 176.540 176.600 -0.169 0.000 1.035 83 K CA 0.406 56.646 56.287 -0.078 0.000 0.982 83 K CB -0.059 32.403 32.500 -0.065 0.000 0.795 83 K HN 0.292 nan 8.250 nan 0.000 0.491 84 E N 0.021 119.995 120.200 -0.377 0.000 2.868 84 E HA -0.237 4.113 4.350 -0.001 0.000 0.278 84 E C -0.824 175.290 176.600 -0.811 0.000 1.009 84 E CA 0.468 56.373 56.400 -0.825 0.000 0.856 84 E CB -1.398 28.143 29.700 -0.265 0.000 1.428 84 E HN 0.465 nan 8.360 nan 0.000 0.423 85 Q N -0.325 119.164 119.800 -0.518 0.000 3.008 85 Q HA 0.247 4.586 4.340 -0.001 0.000 0.307 85 Q C 0.584 176.471 176.000 -0.189 0.000 1.273 85 Q CA -0.331 55.333 55.803 -0.233 0.000 1.091 85 Q CB -0.020 28.713 28.738 -0.009 0.000 1.393 85 Q HN 0.252 nan 8.270 nan 0.000 0.521 86 F N 0.225 120.211 119.950 0.060 0.000 2.186 86 F HA -0.242 4.284 4.527 -0.001 0.000 0.299 86 F C 2.477 178.294 175.800 0.028 0.000 1.090 86 F CA 0.862 58.898 58.000 0.060 0.000 1.307 86 F CB 0.147 39.183 39.000 0.059 0.000 1.019 86 F HN 0.379 nan 8.300 nan 0.000 0.489 87 Q N 0.975 120.872 119.800 0.160 0.000 2.061 87 Q HA -0.230 4.109 4.340 -0.001 0.000 0.204 87 Q C 2.007 178.005 176.000 -0.003 0.000 0.984 87 Q CA 1.902 57.750 55.803 0.074 0.000 0.846 87 Q CB -0.460 28.303 28.738 0.042 0.000 0.902 87 Q HN 0.481 nan 8.270 nan 0.000 0.421 88 Q N -0.806 118.936 119.800 -0.098 0.000 2.079 88 Q HA -0.070 4.270 4.340 -0.001 0.000 0.200 88 Q C 2.066 177.926 176.000 -0.232 0.000 0.974 88 Q CA 1.248 56.896 55.803 -0.259 0.000 0.840 88 Q CB -0.273 28.122 28.738 -0.572 0.000 0.898 88 Q HN 0.492 nan 8.270 nan 0.000 0.430 89 A N 1.408 124.159 122.820 -0.115 0.000 1.902 89 A HA -0.121 4.199 4.320 -0.001 0.000 0.217 89 A C 2.332 179.889 177.584 -0.046 0.000 1.181 89 A CA 1.636 53.627 52.037 -0.078 0.000 0.623 89 A CB -0.701 18.350 19.000 0.085 0.000 0.818 89 A HN 0.390 nan 8.150 nan 0.000 0.443 90 A N 0.101 122.995 122.820 0.123 0.000 1.930 90 A HA -0.149 4.171 4.320 -0.001 0.000 0.217 90 A C 1.682 179.341 177.584 0.124 0.000 1.175 90 A CA 1.714 53.876 52.037 0.207 0.000 0.627 90 A CB -0.484 18.607 19.000 0.153 0.000 0.815 90 A HN 0.486 nan 8.150 nan 0.000 0.443 91 D N -0.037 120.386 120.400 0.037 0.000 2.219 91 D HA -0.068 4.572 4.640 -0.001 0.000 0.205 91 D C 1.876 178.196 176.300 0.033 0.000 0.970 91 D CA 0.698 54.716 54.000 0.031 0.000 0.851 91 D CB -0.217 40.580 40.800 -0.005 0.000 0.943 91 D HN 0.445 nan 8.370 nan 0.000 0.488 92 L N -0.277 120.924 121.223 -0.036 0.000 2.072 92 L HA -0.157 4.183 4.340 -0.001 0.000 0.205 92 L C 2.326 179.176 176.870 -0.035 0.000 1.079 92 L CA 0.756 55.552 54.840 -0.074 0.000 0.752 92 L CB -0.269 41.676 42.059 -0.189 0.000 0.906 92 L HN -0.014 nan 8.230 nan 0.000 0.436 93 Y N -0.025 120.301 120.300 0.043 0.000 2.207 93 Y HA -0.252 4.298 4.550 -0.001 0.000 0.287 93 Y C 2.606 178.561 175.900 0.093 0.000 1.156 93 Y CA 0.867 59.004 58.100 0.063 0.000 1.182 93 Y CB -0.956 37.543 38.460 0.065 0.000 0.979 93 Y HN 0.157 nan 8.280 nan 0.000 0.521 94 A N -0.539 122.425 122.820 0.240 0.000 1.917 94 A HA -0.181 4.138 4.320 -0.001 0.000 0.219 94 A C 2.450 180.142 177.584 0.180 0.000 1.182 94 A CA 2.237 54.395 52.037 0.202 0.000 0.633 94 A CB -1.168 17.915 19.000 0.138 0.000 0.819 94 A HN 0.255 nan 8.150 nan 0.000 0.448 95 V N -0.514 119.481 119.914 0.136 0.000 2.407 95 V HA -0.133 3.987 4.120 -0.001 0.000 0.245 95 V C 3.000 179.143 176.094 0.082 0.000 1.041 95 V CA 1.582 63.946 62.300 0.107 0.000 1.040 95 V CB -1.110 30.784 31.823 0.119 0.000 0.671 95 V HN 0.605 nan 8.190 nan 0.000 0.455 96 A N -0.684 122.196 122.820 0.099 0.000 2.024 96 A HA -0.246 4.074 4.320 -0.001 0.000 0.220 96 A C 2.131 179.808 177.584 0.155 0.000 1.164 96 A CA 2.078 54.174 52.037 0.099 0.000 0.643 96 A CB -0.642 18.452 19.000 0.156 0.000 0.806 96 A HN 0.616 nan 8.150 nan 0.000 0.451 97 F N -0.062 119.896 119.950 0.013 0.000 2.317 97 F HA 0.213 4.740 4.527 -0.000 0.000 0.293 97 F C 2.407 178.163 175.800 -0.073 0.000 1.085 97 F CA 0.820 58.786 58.000 -0.057 0.000 1.390 97 F CB -0.003 38.947 39.000 -0.082 0.000 1.077 97 F HN 0.247 nan 8.300 nan 0.000 0.517 98 A N 1.063 123.745 122.820 -0.230 0.000 1.933 98 A HA -0.137 4.183 4.320 -0.001 0.000 0.218 98 A C 2.005 179.459 177.584 -0.217 0.000 1.175 98 A CA 1.632 53.486 52.037 -0.304 0.000 0.628 98 A CB -1.162 17.771 19.000 -0.111 0.000 0.814 98 A HN 0.505 nan 8.150 nan 0.000 0.444 99 L N -0.273 120.891 121.223 -0.099 0.000 2.552 99 L HA 0.075 4.414 4.340 -0.001 0.000 0.227 99 L C 1.472 178.287 176.870 -0.092 0.000 1.146 99 L CA 0.046 54.847 54.840 -0.065 0.000 0.858 99 L CB -0.485 41.571 42.059 -0.005 0.000 0.969 99 L HN 0.399 nan 8.230 nan 0.000 0.451 100 G N 1.725 110.441 108.800 -0.139 0.000 2.444 100 G HA2 0.125 4.085 3.960 -0.001 0.000 0.303 100 G HA3 0.125 4.085 3.960 -0.001 0.000 0.303 100 G C 0.444 175.251 174.900 -0.154 0.000 1.032 100 G CA -0.525 44.523 45.100 -0.087 0.000 1.137 100 G HN 0.349 nan 8.290 nan 0.000 0.430 101 K N 2.604 122.959 120.400 -0.075 0.000 2.307 101 K HA -0.020 4.300 4.320 -0.001 0.000 0.219 101 K C -0.032 176.567 176.600 -0.003 0.000 1.220 101 K CA -0.412 55.842 56.287 -0.055 0.000 1.208 101 K CB -0.382 32.103 32.500 -0.026 0.000 1.270 101 K HN 0.328 nan 8.250 nan 0.000 0.225 102 N N 1.430 120.116 118.700 -0.023 0.000 2.740 102 N HA -0.160 4.579 4.740 -0.001 0.000 0.248 102 N C -1.289 174.329 175.510 0.181 0.000 1.062 102 N CA 1.298 54.415 53.050 0.113 0.000 0.704 102 N CB -0.914 37.690 38.487 0.195 0.000 0.968 102 N HN 0.750 nan 8.380 nan 0.000 0.547 103 D N -0.376 120.097 120.400 0.123 0.000 2.329 103 D HA 0.218 4.858 4.640 -0.001 0.000 0.232 103 D C 0.329 176.671 176.300 0.069 0.000 1.088 103 D CA -0.300 53.788 54.000 0.146 0.000 0.835 103 D CB 0.222 41.091 40.800 0.116 0.000 1.078 103 D HN 0.223 nan 8.370 nan 0.000 0.495 104 Y N 1.904 122.237 120.300 0.055 0.000 2.457 104 Y HA 0.029 4.579 4.550 -0.001 0.000 0.263 104 Y C 2.278 178.101 175.900 -0.127 0.000 1.164 104 Y CA 0.041 58.071 58.100 -0.117 0.000 1.274 104 Y CB 0.573 38.975 38.460 -0.097 0.000 1.097 104 Y HN 0.355 nan 8.280 nan 0.000 0.523 105 T N 1.182 115.766 114.554 0.051 0.000 2.635 105 T HA -0.170 4.180 4.350 -0.001 0.000 0.267 105 T C -0.502 174.178 174.700 -0.032 0.000 1.040 105 T CA 1.715 63.824 62.100 0.014 0.000 1.156 105 T CB -1.185 67.741 68.868 0.097 0.000 0.863 105 T HN 0.189 nan 8.240 nan 0.000 0.430 106 P HA -0.026 nan 4.420 nan 0.000 0.217 106 P C 1.553 178.701 177.300 -0.253 0.000 1.148 106 P CA 0.606 63.683 63.100 -0.039 0.000 0.828 106 P CB -0.193 31.603 31.700 0.160 0.000 0.783 107 V N -1.267 118.453 119.914 -0.324 0.000 2.453 107 V HA -0.196 3.924 4.120 -0.001 0.000 0.247 107 V C 2.119 178.043 176.094 -0.283 0.000 1.048 107 V CA 1.365 63.449 62.300 -0.360 0.000 1.049 107 V CB -1.226 30.331 31.823 -0.444 0.000 0.672 107 V HN 0.039 nan 8.190 nan 0.000 0.457 108 F N 0.716 120.451 119.950 -0.359 0.000 2.095 108 F HA -0.258 4.268 4.527 -0.001 0.000 0.298 108 F C 2.623 178.148 175.800 -0.457 0.000 1.104 108 F CA 2.156 59.935 58.000 -0.368 0.000 1.232 108 F CB -0.323 38.458 39.000 -0.365 0.000 0.987 108 F HN 0.260 nan 8.300 nan 0.000 0.475 109 H N -0.482 118.283 119.070 -0.508 0.000 2.389 109 H HA -0.086 4.469 4.556 -0.001 0.000 0.299 109 H C 2.197 177.174 175.328 -0.585 0.000 1.081 109 H CA 1.807 57.442 56.048 -0.687 0.000 1.345 109 H CB -1.109 28.088 29.762 -0.942 0.000 1.393 109 H HN 0.280 nan 8.280 nan 0.000 0.520 110 T N 0.022 114.323 114.554 -0.421 0.000 2.897 110 T HA -0.111 4.239 4.350 -0.001 0.000 0.271 110 T C 2.241 176.744 174.700 -0.328 0.000 1.084 110 T CA 0.984 62.958 62.100 -0.210 0.000 1.123 110 T CB -0.440 68.348 68.868 -0.133 0.000 0.865 110 T HN 0.539 nan 8.240 nan 0.000 0.496 111 G N 0.842 109.283 108.800 -0.598 0.000 2.394 111 G HA2 -0.148 3.812 3.960 -0.001 0.000 0.214 111 G HA3 -0.148 3.812 3.960 -0.001 0.000 0.214 111 G C 1.466 176.023 174.900 -0.570 0.000 1.176 111 G CA 0.296 44.833 45.100 -0.940 0.000 0.786 111 G HN 0.428 nan 8.290 nan 0.000 0.533 112 Q N -0.559 118.949 119.800 -0.487 0.000 2.112 112 Q HA -0.153 4.187 4.340 -0.001 0.000 0.206 112 Q C 2.761 178.672 176.000 -0.147 0.000 0.987 112 Q CA 1.629 57.298 55.803 -0.223 0.000 0.858 112 Q CB -0.337 28.270 28.738 -0.219 0.000 0.905 112 Q HN 0.527 nan 8.270 nan 0.000 0.420 113 C N 0.342 119.576 119.300 -0.110 0.000 2.442 113 C HA -0.120 4.340 4.460 -0.001 0.000 0.279 113 C C 2.504 177.415 174.990 -0.132 0.000 1.237 113 C CA 0.453 59.442 59.018 -0.049 0.000 1.722 113 C CB -0.795 27.037 27.740 0.153 0.000 2.056 113 C HN 0.536 nan 8.230 nan 0.000 0.469 114 Q N 0.157 119.890 119.800 -0.112 0.000 2.297 114 Q HA -0.134 4.206 4.340 -0.001 0.000 0.208 114 Q C 2.021 177.963 176.000 -0.096 0.000 0.981 114 Q CA 1.089 56.834 55.803 -0.096 0.000 0.876 114 Q CB -0.489 28.177 28.738 -0.121 0.000 0.921 114 Q HN 0.556 nan 8.270 nan 0.000 0.446 115 L N 0.438 121.597 121.223 -0.106 0.000 2.095 115 L HA -0.086 4.253 4.340 -0.001 0.000 0.204 115 L C 2.167 178.967 176.870 -0.117 0.000 1.080 115 L CA 1.626 56.436 54.840 -0.049 0.000 0.759 115 L CB -0.291 41.801 42.059 0.054 0.000 0.914 115 L HN 0.082 nan 8.230 nan 0.000 0.439 116 R N -0.930 119.403 120.500 -0.278 0.000 2.193 116 R HA 0.033 4.372 4.340 -0.001 0.000 0.213 116 R C 1.665 177.799 176.300 -0.278 0.000 1.055 116 R CA 0.522 56.370 56.100 -0.420 0.000 0.995 116 R CB -0.254 29.412 30.300 -1.058 0.000 0.893 116 R HN 0.316 nan 8.270 nan 0.000 0.459 117 L N 1.658 122.770 121.223 -0.186 0.000 2.675 117 L HA 0.050 4.390 4.340 -0.001 0.000 0.239 117 L C 0.046 176.900 176.870 -0.027 0.000 1.151 117 L CA 0.201 55.015 54.840 -0.044 0.000 0.905 117 L CB -0.322 41.737 42.059 -0.001 0.000 1.057 117 L HN 0.104 nan 8.230 nan 0.000 0.435 118 K N 0.227 120.600 120.400 -0.044 0.000 3.177 118 K HA -0.219 4.101 4.320 -0.001 0.000 0.266 118 K C 0.301 176.896 176.600 -0.009 0.000 0.937 118 K CA 0.694 56.969 56.287 -0.020 0.000 0.702 118 K CB -1.574 30.922 32.500 -0.007 0.000 1.365 118 K HN 0.403 nan 8.250 nan 0.000 0.466 119 A N 0.499 123.311 122.820 -0.014 0.000 3.258 119 A HA 0.333 4.652 4.320 -0.001 0.000 0.318 119 A C -1.253 176.326 177.584 -0.008 0.000 0.990 119 A CA -0.903 51.129 52.037 -0.008 0.000 0.885 119 A CB 0.495 19.490 19.000 -0.010 0.000 1.090 119 A HN 0.026 nan 8.150 nan 0.000 0.479 120 P HA -0.140 nan 4.420 nan 0.000 0.228 120 P C 1.272 178.588 177.300 0.027 0.000 1.151 120 P CA 0.516 63.632 63.100 0.026 0.000 0.770 120 P CB 0.269 31.991 31.700 0.036 0.000 0.786 121 L N 0.214 121.444 121.223 0.013 0.000 2.072 121 L HA -0.041 4.298 4.340 -0.001 0.000 0.205 121 L C 2.330 179.197 176.870 -0.005 0.000 1.079 121 L CA 1.807 56.654 54.840 0.012 0.000 0.752 121 L CB -1.168 40.897 42.059 0.010 0.000 0.906 121 L HN 0.043 nan 8.230 nan 0.000 0.436 122 K N -0.381 120.006 120.400 -0.022 0.000 2.097 122 K HA -0.099 4.221 4.320 -0.001 0.000 0.205 122 K C 2.121 178.659 176.600 -0.103 0.000 1.050 122 K CA 1.277 57.535 56.287 -0.049 0.000 0.938 122 K CB -0.092 32.380 32.500 -0.047 0.000 0.718 122 K HN 0.240 nan 8.250 nan 0.000 0.442 123 A N 2.024 124.784 122.820 -0.101 0.000 1.877 123 A HA -0.207 4.113 4.320 -0.001 0.000 0.216 123 A C 2.085 179.566 177.584 -0.171 0.000 1.186 123 A CA 1.587 53.503 52.037 -0.201 0.000 0.620 123 A CB -0.391 18.579 19.000 -0.049 0.000 0.822 123 A HN 0.192 nan 8.150 nan 0.000 0.443 124 K N -0.422 120.003 120.400 0.043 0.000 2.063 124 K HA -0.200 4.120 4.320 -0.001 0.000 0.208 124 K C 2.012 178.658 176.600 0.077 0.000 1.048 124 K CA 1.727 58.105 56.287 0.152 0.000 0.928 124 K CB -0.164 32.403 32.500 0.112 0.000 0.713 124 K HN 0.633 nan 8.250 nan 0.000 0.442 125 E N -0.218 119.980 120.200 -0.004 0.000 2.110 125 E HA -0.199 4.151 4.350 -0.001 0.000 0.193 125 E C 2.110 178.678 176.600 -0.053 0.000 0.988 125 E CA 1.216 57.609 56.400 -0.011 0.000 0.804 125 E CB -0.016 29.674 29.700 -0.016 0.000 0.745 125 E HN 0.413 nan 8.360 nan 0.000 0.458 126 C N -0.040 119.147 119.300 -0.189 0.000 2.432 126 C HA -0.137 4.323 4.460 -0.001 0.000 0.277 126 C C 2.326 177.187 174.990 -0.216 0.000 1.249 126 C CA 0.626 59.473 59.018 -0.285 0.000 1.725 126 C CB -1.098 26.324 27.740 -0.530 0.000 2.028 126 C HN 0.408 nan 8.230 nan 0.000 0.477 127 F N 0.858 120.793 119.950 -0.024 0.000 2.113 127 F HA -0.140 4.387 4.527 0.000 0.000 0.297 127 F C 2.507 178.317 175.800 0.016 0.000 1.103 127 F CA 1.554 59.564 58.000 0.016 0.000 1.248 127 F CB -0.634 38.388 39.000 0.036 0.000 0.999 127 F HN 0.258 nan 8.300 nan 0.000 0.475 128 E N 0.302 120.617 120.200 0.192 0.000 2.118 128 E HA -0.252 4.097 4.350 -0.001 0.000 0.195 128 E C 2.045 178.683 176.600 0.064 0.000 0.992 128 E CA 1.118 57.581 56.400 0.105 0.000 0.804 128 E CB -0.271 29.477 29.700 0.080 0.000 0.741 128 E HN 0.244 nan 8.360 nan 0.000 0.458 129 L N 0.078 121.340 121.223 0.064 0.000 2.093 129 L HA -0.139 4.201 4.340 -0.001 0.000 0.208 129 L C 2.111 178.978 176.870 -0.004 0.000 1.085 129 L CA 1.141 56.030 54.840 0.082 0.000 0.755 129 L CB -0.088 42.026 42.059 0.092 0.000 0.904 129 L HN -0.026 nan 8.230 nan 0.000 0.435 130 V N -0.428 119.481 119.914 -0.007 0.000 2.358 130 V HA -0.290 3.829 4.120 -0.001 0.000 0.246 130 V C 2.411 178.423 176.094 -0.137 0.000 1.047 130 V CA 2.036 64.284 62.300 -0.087 0.000 1.035 130 V CB -0.417 31.450 31.823 0.073 0.000 0.658 130 V HN 0.387 nan 8.190 nan 0.000 0.452 131 I N -0.281 120.260 120.570 -0.048 0.000 2.361 131 I HA -0.280 3.890 4.170 -0.001 0.000 0.251 131 I C 2.562 178.606 176.117 -0.122 0.000 1.133 131 I CA 1.679 62.942 61.300 -0.061 0.000 1.413 131 I CB -0.184 37.808 38.000 -0.013 0.000 1.073 131 I HN 0.395 nan 8.210 nan 0.000 0.424 132 Q N -0.315 119.392 119.800 -0.155 0.000 2.302 132 Q HA -0.133 4.206 4.340 -0.001 0.000 0.202 132 Q C 1.360 177.069 176.000 -0.484 0.000 0.936 132 Q CA 1.239 56.873 55.803 -0.281 0.000 0.886 132 Q CB 0.273 28.850 28.738 -0.268 0.000 0.986 132 Q HN 0.597 nan 8.270 nan 0.000 0.487 133 H N -1.672 117.194 119.070 -0.340 0.000 3.255 133 H HA 0.277 4.832 4.556 -0.001 0.000 0.256 133 H C -0.161 174.898 175.328 -0.449 0.000 1.049 133 H CA 0.041 55.843 56.048 -0.409 0.000 1.202 133 H CB 1.137 30.579 29.762 -0.534 0.000 1.497 133 H HN -0.031 nan 8.280 nan 0.000 0.503 134 S N 0.146 115.617 115.700 -0.381 0.000 2.584 134 S HA 0.108 4.577 4.470 -0.001 0.000 0.273 134 S C 0.743 175.309 174.600 -0.056 0.000 1.311 134 S CA -0.396 57.697 58.200 -0.177 0.000 1.034 134 S CB 0.534 63.659 63.200 -0.126 0.000 0.939 134 S HN 0.471 nan 8.310 nan 0.000 0.513 135 N N 1.408 120.119 118.700 0.018 0.000 2.205 135 N HA 0.134 4.874 4.740 -0.001 0.000 0.201 135 N C -0.985 174.532 175.510 0.012 0.000 1.128 135 N CA -0.158 52.901 53.050 0.015 0.000 0.867 135 N CB 0.377 38.888 38.487 0.040 0.000 0.996 135 N HN 0.511 nan 8.380 nan 0.000 0.503 136 D N 1.226 121.632 120.400 0.011 0.000 2.359 136 D HA -0.021 4.618 4.640 -0.001 0.000 0.250 136 D C 0.918 177.199 176.300 -0.032 0.000 1.264 136 D CA 0.207 54.204 54.000 -0.005 0.000 0.911 136 D CB 0.971 41.767 40.800 -0.007 0.000 1.056 136 D HN 0.080 nan 8.370 nan 0.000 0.499 137 E N 3.710 123.895 120.200 -0.026 0.000 2.110 137 E HA -0.199 4.151 4.350 -0.001 0.000 0.193 137 E C 1.700 178.271 176.600 -0.048 0.000 0.988 137 E CA 1.243 57.623 56.400 -0.034 0.000 0.804 137 E CB 0.074 29.760 29.700 -0.023 0.000 0.745 137 E HN 0.483 nan 8.360 nan 0.000 0.458 138 K N -0.201 120.171 120.400 -0.048 0.000 2.097 138 K HA -0.145 4.174 4.320 -0.001 0.000 0.205 138 K C 2.097 178.629 176.600 -0.114 0.000 1.050 138 K CA 1.248 57.498 56.287 -0.062 0.000 0.938 138 K CB -0.220 32.254 32.500 -0.044 0.000 0.718 138 K HN 0.241 nan 8.250 nan 0.000 0.442 139 L N 1.745 122.884 121.223 -0.140 0.000 2.072 139 L HA -0.076 4.264 4.340 -0.001 0.000 0.205 139 L C 2.018 178.751 176.870 -0.228 0.000 1.079 139 L CA 1.666 56.353 54.840 -0.254 0.000 0.752 139 L CB -0.269 41.660 42.059 -0.216 0.000 0.906 139 L HN 0.058 nan 8.230 nan 0.000 0.436 140 K N -0.343 119.981 120.400 -0.128 0.000 2.103 140 K HA -0.165 4.154 4.320 -0.001 0.000 0.207 140 K C 2.076 178.630 176.600 -0.077 0.000 1.048 140 K CA 1.930 58.164 56.287 -0.088 0.000 0.930 140 K CB -0.314 32.145 32.500 -0.068 0.000 0.716 140 K HN 0.398 nan 8.250 nan 0.000 0.444 141 I N 1.189 121.710 120.570 -0.081 0.000 2.179 141 I HA -0.325 3.845 4.170 -0.001 0.000 0.242 141 I C 2.203 178.283 176.117 -0.061 0.000 1.088 141 I CA 1.429 62.692 61.300 -0.061 0.000 1.357 141 I CB -0.233 37.735 38.000 -0.053 0.000 1.051 141 I HN 0.153 nan 8.210 nan 0.000 0.409 142 K N 0.896 121.222 120.400 -0.123 0.000 2.026 142 K HA -0.167 4.153 4.320 -0.001 0.000 0.208 142 K C 2.294 178.910 176.600 0.027 0.000 1.048 142 K CA 1.621 57.850 56.287 -0.097 0.000 0.929 142 K CB -0.312 31.947 32.500 -0.400 0.000 0.713 142 K HN 0.311 nan 8.250 nan 0.000 0.439 143 A N 1.280 124.074 122.820 -0.044 0.000 1.902 143 A HA -0.260 4.060 4.320 -0.001 0.000 0.217 143 A C 2.181 179.780 177.584 0.025 0.000 1.181 143 A CA 1.786 53.906 52.037 0.137 0.000 0.623 143 A CB -0.533 18.585 19.000 0.196 0.000 0.818 143 A HN 0.274 nan 8.150 nan 0.000 0.443 144 Q N 0.210 120.015 119.800 0.008 0.000 2.050 144 Q HA -0.100 4.239 4.340 -0.001 0.000 0.202 144 Q C 2.192 178.176 176.000 -0.028 0.000 0.980 144 Q CA 2.296 58.094 55.803 -0.008 0.000 0.840 144 Q CB -0.589 28.141 28.738 -0.014 0.000 0.898 144 Q HN 0.512 nan 8.270 nan 0.000 0.424 145 S N -0.567 115.123 115.700 -0.017 0.000 2.402 145 S HA -0.163 4.306 4.470 -0.001 0.000 0.233 145 S C 1.526 176.081 174.600 -0.076 0.000 1.030 145 S CA 1.238 59.419 58.200 -0.032 0.000 1.003 145 S CB -0.480 62.713 63.200 -0.012 0.000 0.813 145 S HN 0.461 nan 8.310 nan 0.000 0.477 146 Y N 1.452 121.602 120.300 -0.250 0.000 2.163 146 Y HA 0.000 4.550 4.550 -0.001 0.000 0.288 146 Y C 2.108 177.783 175.900 -0.375 0.000 1.136 146 Y CA 0.948 58.792 58.100 -0.426 0.000 1.147 146 Y CB -0.389 37.491 38.460 -0.967 0.000 0.987 146 Y HN 0.149 nan 8.280 nan 0.000 0.509 147 L N -0.343 120.769 121.223 -0.184 0.000 2.012 147 L HA -0.295 4.044 4.340 -0.001 0.000 0.210 147 L C 1.949 178.791 176.870 -0.047 0.000 1.073 147 L CA 1.583 56.384 54.840 -0.064 0.000 0.748 147 L CB -0.497 41.563 42.059 0.002 0.000 0.891 147 L HN 0.219 nan 8.230 nan 0.000 0.431 148 D N -0.153 120.212 120.400 -0.059 0.000 2.144 148 D HA -0.142 4.497 4.640 -0.001 0.000 0.199 148 D C 2.121 178.380 176.300 -0.068 0.000 0.984 148 D CA 1.453 55.422 54.000 -0.051 0.000 0.834 148 D CB 0.015 40.786 40.800 -0.049 0.000 0.955 148 D HN 0.346 nan 8.370 nan 0.000 0.465 149 A N 0.219 122.973 122.820 -0.111 0.000 2.119 149 A HA 0.002 4.321 4.320 -0.001 0.000 0.216 149 A C 2.256 179.778 177.584 -0.103 0.000 1.152 149 A CA 0.301 52.258 52.037 -0.133 0.000 0.708 149 A CB -0.333 18.528 19.000 -0.232 0.000 0.805 149 A HN 0.153 nan 8.150 nan 0.000 0.460 150 I N 0.007 120.533 120.570 -0.074 0.000 2.193 150 I HA -0.287 3.883 4.170 -0.001 0.000 0.240 150 I C 2.775 178.883 176.117 -0.015 0.000 1.084 150 I CA 1.705 62.990 61.300 -0.025 0.000 1.365 150 I CB -0.563 37.453 38.000 0.027 0.000 1.064 150 I HN 0.561 nan 8.210 nan 0.000 0.410 151 Q N 0.285 120.078 119.800 -0.011 0.000 2.291 151 Q HA -0.083 4.256 4.340 -0.001 0.000 0.205 151 Q C 0.004 175.994 176.000 -0.017 0.000 0.970 151 Q CA 0.933 56.731 55.803 -0.007 0.000 0.876 151 Q CB -0.443 28.294 28.738 -0.002 0.000 0.935 151 Q HN 0.274 nan 8.270 nan 0.000 0.455 152 D N 1.579 121.962 120.400 -0.029 0.000 2.383 152 D HA 0.176 4.815 4.640 -0.001 0.000 0.245 152 D C -0.574 175.708 176.300 -0.031 0.000 1.263 152 D CA -0.062 53.919 54.000 -0.032 0.000 0.936 152 D CB 0.186 40.961 40.800 -0.042 0.000 1.053 152 D HN 0.123 nan 8.370 nan 0.000 0.507 153 I N 1.534 122.090 120.570 -0.022 0.000 8.182 153 I HA -0.337 3.833 4.170 -0.001 0.000 0.126 153 I C 0.354 176.461 176.117 -0.016 0.000 1.835 153 I CA 0.232 61.521 61.300 -0.019 0.000 2.072 153 I CB -0.636 37.351 38.000 -0.021 0.000 3.753 153 I HN 0.339 nan 8.210 nan 0.000 0.180 154 K N 0.000 120.395 120.400 -0.009 0.000 2.780 154 K HA 0.000 4.319 4.320 -0.001 0.000 0.191 154 K CA 0.000 56.285 56.287 -0.003 0.000 0.838 154 K CB 0.000 32.501 32.500 0.001 0.000 1.064 154 K HN 0.000 nan 8.250 nan 0.000 0.543