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 2d4u_1_B DATA FIRST_RESID 31 DATA SEQUENCE NALKNCKENF TVLQTIRQQQ STLNGSWVAL LQTRNTLNRA GIRYMMDQNN DATA SEQUENCE IGSGSTVAEL MESASISLKQ AEKNWADYEA LPRDPRQSTA AAAEIKRNYD DATA SEQUENCE IYHNALAELI QLLGAGKINE FFDQPTQGYQ DGFEKQYVAY MEQNDRLHDI DATA SEQUENCE AVSDN 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 31 N HA 0.000 nan 4.740 nan 0.000 0.220 31 N C 0.000 175.506 175.510 -0.006 0.000 1.280 31 N CA 0.000 53.046 53.050 -0.006 0.000 0.885 31 N CB 0.000 38.483 38.487 -0.007 0.000 1.341 32 A N 0.669 123.484 122.820 -0.007 0.000 1.930 32 A HA -0.112 4.202 4.320 -0.010 0.000 0.217 32 A C 1.931 179.510 177.584 -0.008 0.000 1.175 32 A CA 1.399 53.432 52.037 -0.007 0.000 0.627 32 A CB -0.335 18.660 19.000 -0.008 0.000 0.815 32 A HN 0.570 nan 8.150 nan 0.000 0.443 33 L N -0.611 120.605 121.223 -0.011 0.000 1.993 33 L HA 0.005 4.339 4.340 -0.010 0.000 0.206 33 L C 2.093 178.955 176.870 -0.012 0.000 1.074 33 L CA 2.254 57.085 54.840 -0.015 0.000 0.746 33 L CB -0.601 41.447 42.059 -0.019 0.000 0.896 33 L HN 0.136 nan 8.230 nan 0.000 0.435 34 K N 0.067 120.461 120.400 -0.010 0.000 2.211 34 K HA -0.174 4.140 4.320 -0.010 0.000 0.204 34 K C 1.985 178.586 176.600 0.003 0.000 1.047 34 K CA 1.383 57.667 56.287 -0.005 0.000 0.935 34 K CB -0.615 31.883 32.500 -0.004 0.000 0.728 34 K HN 0.417 nan 8.250 nan 0.000 0.452 35 N N -0.929 117.772 118.700 0.001 0.000 2.142 35 N HA -0.150 4.584 4.740 -0.010 0.000 0.186 35 N C 1.704 177.223 175.510 0.015 0.000 1.023 35 N CA 1.304 54.357 53.050 0.005 0.000 0.852 35 N CB -0.201 38.286 38.487 -0.000 0.000 0.998 35 N HN 0.291 nan 8.380 nan 0.000 0.424 36 C N 0.555 119.863 119.300 0.014 0.000 2.492 36 C HA 0.173 4.627 4.460 -0.010 0.000 0.279 36 C C 2.139 177.162 174.990 0.054 0.000 1.335 36 C CA 0.383 59.419 59.018 0.029 0.000 1.734 36 C CB -0.815 26.932 27.740 0.012 0.000 2.027 36 C HN 0.337 nan 8.230 nan 0.000 0.496 37 K N 0.964 121.378 120.400 0.022 0.000 2.209 37 K HA -0.160 4.154 4.320 -0.010 0.000 0.204 37 K C 2.000 178.656 176.600 0.094 0.000 1.048 37 K CA 1.744 58.044 56.287 0.022 0.000 0.940 37 K CB -0.345 32.145 32.500 -0.017 0.000 0.729 37 K HN 0.819 nan 8.250 nan 0.000 0.451 38 E N 0.485 120.727 120.200 0.071 0.000 2.190 38 E HA -0.080 4.264 4.350 -0.010 0.000 0.191 38 E C 1.429 178.074 176.600 0.074 0.000 0.978 38 E CA 0.469 56.909 56.400 0.067 0.000 0.839 38 E CB -0.035 29.685 29.700 0.033 0.000 0.787 38 E HN 0.040 nan 8.360 nan 0.000 0.473 39 N N 0.453 119.195 118.700 0.070 0.000 2.166 39 N HA -0.128 4.606 4.740 -0.010 0.000 0.186 39 N C 1.372 176.928 175.510 0.077 0.000 1.019 39 N CA 1.086 54.165 53.050 0.049 0.000 0.856 39 N CB -0.438 38.068 38.487 0.032 0.000 0.993 39 N HN 0.288 nan 8.380 nan 0.000 0.426 40 F N 1.228 121.168 119.950 -0.016 0.000 2.186 40 F HA -0.075 4.446 4.527 -0.010 0.000 0.299 40 F C 2.088 177.886 175.800 -0.003 0.000 1.090 40 F CA 1.101 59.096 58.000 -0.008 0.000 1.307 40 F CB -0.618 38.378 39.000 -0.006 0.000 1.019 40 F HN -0.089 nan 8.300 nan 0.000 0.489 41 T N 0.010 114.677 114.554 0.187 0.000 2.788 41 T HA -0.152 4.192 4.350 -0.010 0.000 0.268 41 T C 2.199 176.869 174.700 -0.049 0.000 1.044 41 T CA 1.426 63.569 62.100 0.072 0.000 1.139 41 T CB -0.540 68.395 68.868 0.111 0.000 0.867 41 T HN 0.153 nan 8.240 nan 0.000 0.454 42 V N 1.281 121.172 119.914 -0.038 0.000 2.307 42 V HA -0.089 4.025 4.120 -0.010 0.000 0.245 42 V C 2.451 178.494 176.094 -0.086 0.000 1.045 42 V CA 1.430 63.699 62.300 -0.051 0.000 1.024 42 V CB -0.456 31.346 31.823 -0.035 0.000 0.651 42 V HN 0.457 nan 8.190 nan 0.000 0.449 43 L N -0.460 120.688 121.223 -0.126 0.000 2.042 43 L HA -0.277 4.057 4.340 -0.010 0.000 0.210 43 L C 2.615 179.377 176.870 -0.181 0.000 1.076 43 L CA 2.168 56.930 54.840 -0.131 0.000 0.749 43 L CB -0.594 41.377 42.059 -0.146 0.000 0.893 43 L HN 0.479 nan 8.230 nan 0.000 0.432 44 Q N -0.191 119.424 119.800 -0.308 0.000 2.061 44 Q HA -0.228 4.106 4.340 -0.010 0.000 0.204 44 Q C 2.107 178.034 176.000 -0.122 0.000 0.984 44 Q CA 2.723 58.362 55.803 -0.272 0.000 0.846 44 Q CB -0.007 28.520 28.738 -0.351 0.000 0.902 44 Q HN 0.626 nan 8.270 nan 0.000 0.421 45 T N -0.958 113.542 114.554 -0.091 0.000 2.821 45 T HA -0.106 4.238 4.350 -0.010 0.000 0.267 45 T C 1.776 176.463 174.700 -0.022 0.000 1.046 45 T CA 0.964 63.036 62.100 -0.045 0.000 1.139 45 T CB -0.225 68.621 68.868 -0.036 0.000 0.871 45 T HN 0.140 nan 8.240 nan 0.000 0.454 46 I N 2.538 123.088 120.570 -0.033 0.000 2.252 46 I HA 0.009 4.173 4.170 -0.010 0.000 0.245 46 I C 2.657 178.780 176.117 0.010 0.000 1.102 46 I CA 0.754 62.046 61.300 -0.014 0.000 1.385 46 I CB -0.798 37.176 38.000 -0.043 0.000 1.064 46 I HN 0.236 nan 8.210 nan 0.000 0.414 47 R N 0.929 121.420 120.500 -0.016 0.000 2.083 47 R HA -0.226 4.108 4.340 -0.010 0.000 0.237 47 R C 2.119 178.437 176.300 0.030 0.000 1.137 47 R CA 1.929 58.028 56.100 -0.001 0.000 0.951 47 R CB -1.099 29.183 30.300 -0.031 0.000 0.851 47 R HN 0.284 nan 8.270 nan 0.000 0.434 48 Q N 0.268 120.080 119.800 0.020 0.000 2.123 48 Q HA -0.034 4.300 4.340 -0.010 0.000 0.199 48 Q C 2.082 178.131 176.000 0.081 0.000 0.966 48 Q CA 1.836 57.660 55.803 0.035 0.000 0.845 48 Q CB -0.044 28.699 28.738 0.009 0.000 0.907 48 Q HN 0.658 nan 8.270 nan 0.000 0.439 49 Q N -0.612 119.255 119.800 0.112 0.000 2.046 49 Q HA -0.191 4.143 4.340 -0.010 0.000 0.200 49 Q C 2.174 178.333 176.000 0.265 0.000 0.975 49 Q CA 1.440 57.382 55.803 0.232 0.000 0.836 49 Q CB -0.026 28.895 28.738 0.304 0.000 0.896 49 Q HN 0.488 nan 8.270 nan 0.000 0.428 50 Q N -0.179 119.753 119.800 0.220 0.000 2.077 50 Q HA -0.179 4.154 4.340 -0.010 0.000 0.206 50 Q C 2.274 178.380 176.000 0.178 0.000 0.989 50 Q CA 1.781 57.709 55.803 0.207 0.000 0.853 50 Q CB -0.017 28.803 28.738 0.137 0.000 0.907 50 Q HN 0.255 nan 8.270 nan 0.000 0.418 51 S N 0.250 116.029 115.700 0.131 0.000 2.370 51 S HA -0.185 4.279 4.470 -0.010 0.000 0.226 51 S C 2.189 176.863 174.600 0.124 0.000 1.033 51 S CA 1.831 60.100 58.200 0.116 0.000 1.011 51 S CB -0.627 62.621 63.200 0.079 0.000 0.852 51 S HN 0.650 nan 8.310 nan 0.000 0.457 52 T N 0.820 115.446 114.554 0.120 0.000 2.812 52 T HA 0.068 4.412 4.350 -0.010 0.000 0.264 52 T C 1.769 176.528 174.700 0.098 0.000 1.042 52 T CA 0.819 62.984 62.100 0.109 0.000 1.140 52 T CB -0.587 68.345 68.868 0.107 0.000 0.870 52 T HN 0.179 nan 8.240 nan 0.000 0.445 53 L N 2.309 123.561 121.223 0.048 0.000 2.046 53 L HA 0.035 4.369 4.340 -0.010 0.000 0.208 53 L C 2.338 179.348 176.870 0.234 0.000 1.077 53 L CA 1.708 56.507 54.840 -0.069 0.000 0.747 53 L CB -1.220 40.619 42.059 -0.367 0.000 0.896 53 L HN 0.338 nan 8.230 nan 0.000 0.432 54 N N -0.519 118.374 118.700 0.320 0.000 2.166 54 N HA -0.160 4.574 4.740 -0.010 0.000 0.186 54 N C 1.783 177.451 175.510 0.263 0.000 1.019 54 N CA 1.256 54.539 53.050 0.388 0.000 0.856 54 N CB -0.113 38.600 38.487 0.376 0.000 0.993 54 N HN 0.526 nan 8.380 nan 0.000 0.426 55 G N -0.126 108.786 108.800 0.187 0.000 2.418 55 G HA2 -0.234 3.720 3.960 -0.010 0.000 0.217 55 G HA3 -0.234 3.720 3.960 -0.010 0.000 0.217 55 G C 1.636 176.629 174.900 0.154 0.000 1.158 55 G CA 1.028 46.211 45.100 0.139 0.000 0.771 55 G HN 0.390 nan 8.290 nan 0.000 0.545 56 S N -0.873 114.947 115.700 0.199 0.000 2.355 56 S HA -0.125 4.339 4.470 -0.010 0.000 0.222 56 S C 1.902 176.663 174.600 0.267 0.000 1.031 56 S CA 1.422 59.768 58.200 0.243 0.000 0.993 56 S CB -0.504 62.880 63.200 0.308 0.000 0.859 56 S HN 0.625 nan 8.310 nan 0.000 0.453 57 W N 1.508 122.829 121.300 0.036 0.000 2.338 57 W HA -0.174 4.479 4.660 -0.010 0.000 0.304 57 W C 1.788 178.293 176.519 -0.024 0.000 1.212 57 W CA 1.213 58.535 57.345 -0.040 0.000 1.264 57 W CB -0.251 29.136 29.460 -0.121 0.000 1.142 57 W HN 0.158 nan 8.180 nan 0.000 0.512 58 V N 1.460 121.373 119.914 -0.002 0.000 2.343 58 V HA -0.301 3.813 4.120 -0.010 0.000 0.247 58 V C 2.605 178.635 176.094 -0.106 0.000 1.051 58 V CA 2.180 64.385 62.300 -0.159 0.000 1.036 58 V CB -1.467 30.318 31.823 -0.064 0.000 0.654 58 V HN 0.340 nan 8.190 nan 0.000 0.451 59 A N -0.472 122.339 122.820 -0.014 0.000 1.930 59 A HA -0.114 4.199 4.320 -0.010 0.000 0.217 59 A C 2.200 179.746 177.584 -0.065 0.000 1.175 59 A CA 1.542 53.567 52.037 -0.020 0.000 0.627 59 A CB -0.451 18.568 19.000 0.030 0.000 0.815 59 A HN 0.502 nan 8.150 nan 0.000 0.443 60 L N -0.663 120.523 121.223 -0.060 0.000 2.017 60 L HA -0.187 4.147 4.340 -0.010 0.000 0.208 60 L C 2.563 179.337 176.870 -0.159 0.000 1.073 60 L CA 1.186 55.924 54.840 -0.170 0.000 0.745 60 L CB -0.625 41.328 42.059 -0.177 0.000 0.894 60 L HN 0.366 nan 8.230 nan 0.000 0.432 61 L N -0.733 120.388 121.223 -0.171 0.000 2.043 61 L HA -0.262 4.072 4.340 -0.010 0.000 0.212 61 L C 2.859 179.643 176.870 -0.145 0.000 1.075 61 L CA 1.289 56.001 54.840 -0.214 0.000 0.752 61 L CB -0.590 41.192 42.059 -0.461 0.000 0.891 61 L HN 0.393 nan 8.230 nan 0.000 0.432 62 Q N -0.755 118.964 119.800 -0.134 0.000 2.119 62 Q HA -0.148 4.186 4.340 -0.010 0.000 0.201 62 Q C 2.238 178.189 176.000 -0.080 0.000 0.972 62 Q CA 1.924 57.671 55.803 -0.093 0.000 0.847 62 Q CB -0.362 28.331 28.738 -0.075 0.000 0.903 62 Q HN 0.523 nan 8.270 nan 0.000 0.433 63 T N 1.112 115.605 114.554 -0.102 0.000 2.708 63 T HA -0.162 4.182 4.350 -0.010 0.000 0.266 63 T C 1.835 176.477 174.700 -0.096 0.000 1.037 63 T CA 1.351 63.385 62.100 -0.109 0.000 1.146 63 T CB -0.161 68.606 68.868 -0.168 0.000 0.865 63 T HN 0.280 nan 8.240 nan 0.000 0.435 64 R N 1.073 121.513 120.500 -0.100 0.000 2.073 64 R HA -0.136 4.198 4.340 -0.010 0.000 0.234 64 R C 2.376 178.658 176.300 -0.031 0.000 1.134 64 R CA 1.919 57.987 56.100 -0.054 0.000 0.952 64 R CB -0.344 29.972 30.300 0.026 0.000 0.850 64 R HN 0.316 nan 8.270 nan 0.000 0.433 65 N N -0.542 118.138 118.700 -0.034 0.000 2.084 65 N HA -0.124 4.610 4.740 -0.010 0.000 0.190 65 N C 1.375 176.883 175.510 -0.005 0.000 1.030 65 N CA 2.302 55.340 53.050 -0.020 0.000 0.849 65 N CB -0.249 38.218 38.487 -0.033 0.000 1.012 65 N HN 0.128 nan 8.380 nan 0.000 0.423 66 T N 0.560 115.105 114.554 -0.015 0.000 2.759 66 T HA -0.084 4.260 4.350 -0.010 0.000 0.269 66 T C 1.804 176.519 174.700 0.025 0.000 1.042 66 T CA 0.993 63.092 62.100 -0.002 0.000 1.140 66 T CB -0.247 68.611 68.868 -0.018 0.000 0.864 66 T HN 0.186 nan 8.240 nan 0.000 0.455 67 L N 0.896 122.139 121.223 0.033 0.000 2.093 67 L HA -0.058 4.276 4.340 -0.010 0.000 0.208 67 L C 2.576 179.551 176.870 0.175 0.000 1.085 67 L CA 0.846 55.754 54.840 0.112 0.000 0.755 67 L CB -0.458 41.650 42.059 0.081 0.000 0.904 67 L HN 0.188 nan 8.230 nan 0.000 0.435 68 N N 0.257 119.007 118.700 0.084 0.000 2.166 68 N HA -0.144 4.590 4.740 -0.010 0.000 0.186 68 N C 1.896 177.481 175.510 0.125 0.000 1.019 68 N CA 1.072 54.185 53.050 0.105 0.000 0.856 68 N CB -0.156 38.365 38.487 0.057 0.000 0.993 68 N HN 0.316 nan 8.380 nan 0.000 0.426 69 R N 0.709 121.259 120.500 0.083 0.000 2.096 69 R HA 0.018 4.352 4.340 -0.010 0.000 0.235 69 R C 2.164 178.515 176.300 0.084 0.000 1.127 69 R CA 1.243 57.387 56.100 0.073 0.000 0.968 69 R CB -0.261 30.063 30.300 0.041 0.000 0.861 69 R HN 0.168 nan 8.270 nan 0.000 0.440 70 A N 0.719 123.584 122.820 0.076 0.000 1.969 70 A HA -0.058 4.256 4.320 -0.010 0.000 0.218 70 A C 2.336 179.962 177.584 0.070 0.000 1.169 70 A CA 1.653 53.712 52.037 0.037 0.000 0.635 70 A CB -0.938 18.042 19.000 -0.033 0.000 0.810 70 A HN 0.463 nan 8.150 nan 0.000 0.445 71 G N 0.231 109.128 108.800 0.162 0.000 2.433 71 G HA2 -0.185 3.769 3.960 -0.010 0.000 0.216 71 G HA3 -0.185 3.769 3.960 -0.010 0.000 0.216 71 G C 1.533 176.691 174.900 0.430 0.000 1.186 71 G CA 1.084 46.375 45.100 0.319 0.000 0.779 71 G HN 0.455 nan 8.290 nan 0.000 0.543 72 I N 0.458 121.202 120.570 0.290 0.000 2.118 72 I HA -0.234 3.930 4.170 -0.010 0.000 0.241 72 I C 2.853 179.072 176.117 0.170 0.000 1.070 72 I CA 1.596 63.019 61.300 0.204 0.000 1.327 72 I CB -0.229 37.849 38.000 0.130 0.000 1.034 72 I HN 0.108 nan 8.210 nan 0.000 0.405 73 R N 0.739 121.322 120.500 0.139 0.000 2.091 73 R HA -0.263 4.071 4.340 -0.010 0.000 0.238 73 R C 2.333 178.701 176.300 0.113 0.000 1.136 73 R CA 1.881 58.038 56.100 0.095 0.000 0.959 73 R CB -1.226 29.112 30.300 0.063 0.000 0.856 73 R HN 0.455 nan 8.270 nan 0.000 0.437 74 Y N 0.164 120.492 120.300 0.047 0.000 2.128 74 Y HA -0.212 4.328 4.550 -0.017 0.000 0.284 74 Y C 1.975 177.917 175.900 0.071 0.000 1.154 74 Y CA 2.366 60.493 58.100 0.046 0.000 1.149 74 Y CB -0.126 38.362 38.460 0.047 0.000 0.976 74 Y HN 0.044 nan 8.280 nan 0.000 0.505 75 M N -0.857 118.916 119.600 0.289 0.000 2.159 75 M HA -0.239 4.235 4.480 -0.010 0.000 0.263 75 M C 1.984 178.286 176.300 0.003 0.000 1.063 75 M CA 1.305 56.691 55.300 0.144 0.000 1.110 75 M CB -0.325 32.373 32.600 0.164 0.000 1.374 75 M HN 0.377 nan 8.290 nan 0.000 0.411 76 M N 0.023 119.632 119.600 0.015 0.000 2.175 76 M HA -0.154 4.320 4.480 -0.010 0.000 0.264 76 M C 1.335 177.598 176.300 -0.062 0.000 1.063 76 M CA 1.492 56.783 55.300 -0.015 0.000 1.119 76 M CB -1.267 31.336 32.600 0.006 0.000 1.377 76 M HN 0.164 nan 8.290 nan 0.000 0.415 77 D N 0.047 120.382 120.400 -0.108 0.000 2.178 77 D HA -0.143 4.491 4.640 -0.010 0.000 0.202 77 D C 2.076 178.262 176.300 -0.189 0.000 0.974 77 D CA 0.977 54.885 54.000 -0.154 0.000 0.841 77 D CB -0.114 40.558 40.800 -0.213 0.000 0.953 77 D HN 0.229 nan 8.370 nan 0.000 0.478 78 Q N 0.297 119.952 119.800 -0.243 0.000 2.167 78 Q HA -0.023 4.311 4.340 -0.010 0.000 0.202 78 Q C 0.977 176.916 176.000 -0.101 0.000 0.970 78 Q CA 0.843 56.530 55.803 -0.194 0.000 0.855 78 Q CB -0.270 28.358 28.738 -0.183 0.000 0.911 78 Q HN 0.130 nan 8.270 nan 0.000 0.438 79 N N 0.197 118.850 118.700 -0.077 0.000 2.295 79 N HA 0.068 4.802 4.740 -0.010 0.000 0.221 79 N C -0.765 174.718 175.510 -0.045 0.000 1.129 79 N CA 0.026 53.047 53.050 -0.049 0.000 0.836 79 N CB -0.001 38.466 38.487 -0.034 0.000 1.040 79 N HN 0.220 nan 8.380 nan 0.000 0.494 80 N N -0.891 117.774 118.700 -0.058 0.000 2.732 80 N HA -0.205 4.529 4.740 -0.010 0.000 0.250 80 N C 0.044 175.532 175.510 -0.037 0.000 1.097 80 N CA 1.227 54.248 53.050 -0.049 0.000 0.812 80 N CB -1.114 37.350 38.487 -0.039 0.000 1.148 80 N HN 0.493 nan 8.380 nan 0.000 0.572 81 I N -4.632 115.918 120.570 -0.035 0.000 4.512 81 I HA 0.752 4.916 4.170 -0.010 0.000 0.215 81 I C 1.029 177.130 176.117 -0.026 0.000 1.360 81 I CA -0.437 60.848 61.300 -0.025 0.000 1.370 81 I CB 0.207 38.197 38.000 -0.018 0.000 1.496 81 I HN 0.022 nan 8.210 nan 0.000 0.536 82 G N 1.052 109.842 108.800 -0.016 0.000 3.434 82 G HA2 0.108 4.062 3.960 -0.010 0.000 0.686 82 G HA3 0.108 4.062 3.960 -0.010 0.000 0.686 82 G C -0.687 174.207 174.900 -0.010 0.000 1.099 82 G CA -0.157 44.935 45.100 -0.013 0.000 0.931 82 G HN 0.971 nan 8.290 nan 0.000 0.520 83 S N 1.533 117.231 115.700 -0.003 0.000 2.993 83 S HA 0.946 5.410 4.470 -0.010 0.000 0.281 83 S C 1.803 176.404 174.600 0.000 0.000 1.033 83 S CA 0.323 58.522 58.200 -0.002 0.000 0.950 83 S CB 0.569 63.769 63.200 -0.000 0.000 1.349 83 S HN 2.572 nan 8.310 nan 0.000 0.652 84 G N 1.573 110.373 108.800 0.001 0.000 2.627 84 G HA2 -0.271 3.683 3.960 -0.010 0.000 0.400 84 G HA3 -0.271 3.683 3.960 -0.010 0.000 0.400 84 G C 0.139 175.040 174.900 0.000 0.000 1.334 84 G CA 0.623 45.724 45.100 0.001 0.000 0.960 84 G HN 1.066 nan 8.290 nan 0.000 0.533 85 S N 0.738 116.439 115.700 0.002 0.000 2.560 85 S HA 0.451 4.915 4.470 -0.010 0.000 0.284 85 S C 1.018 175.619 174.600 0.001 0.000 1.327 85 S CA 0.393 58.593 58.200 0.000 0.000 1.055 85 S CB 0.962 64.163 63.200 0.001 0.000 0.868 85 S HN 1.214 nan 8.310 nan 0.000 0.506 86 T N -0.575 113.977 114.554 -0.003 0.000 2.816 86 T HA 0.294 4.638 4.350 -0.010 0.000 0.282 86 T C 1.452 176.150 174.700 -0.003 0.000 0.993 86 T CA -0.910 61.188 62.100 -0.003 0.000 0.994 86 T CB 0.430 69.293 68.868 -0.008 0.000 1.025 86 T HN 0.191 nan 8.240 nan 0.000 0.529 87 V N 1.447 121.362 119.914 0.001 0.000 2.343 87 V HA -0.127 3.987 4.120 -0.010 0.000 0.247 87 V C 3.112 179.188 176.094 -0.031 0.000 1.051 87 V CA 2.277 64.572 62.300 -0.008 0.000 1.036 87 V CB -1.698 30.134 31.823 0.015 0.000 0.654 87 V HN 1.073 nan 8.190 nan 0.000 0.451 88 A N -0.275 122.531 122.820 -0.024 0.000 1.902 88 A HA -0.258 4.056 4.320 -0.010 0.000 0.217 88 A C 2.175 179.744 177.584 -0.025 0.000 1.181 88 A CA 1.994 54.014 52.037 -0.029 0.000 0.623 88 A CB -0.475 18.512 19.000 -0.022 0.000 0.818 88 A HN 0.627 nan 8.150 nan 0.000 0.443 89 E N -0.229 119.960 120.200 -0.018 0.000 2.077 89 E HA -0.132 4.212 4.350 -0.010 0.000 0.193 89 E C 1.928 178.518 176.600 -0.016 0.000 0.989 89 E CA 1.199 57.590 56.400 -0.015 0.000 0.800 89 E CB -0.287 29.407 29.700 -0.010 0.000 0.746 89 E HN 0.619 nan 8.360 nan 0.000 0.452 90 L N 0.435 121.649 121.223 -0.015 0.000 2.083 90 L HA -0.155 4.179 4.340 -0.010 0.000 0.209 90 L C 2.617 179.473 176.870 -0.023 0.000 1.083 90 L CA 0.848 55.680 54.840 -0.014 0.000 0.752 90 L CB -0.269 41.787 42.059 -0.006 0.000 0.899 90 L HN 0.244 nan 8.230 nan 0.000 0.433 91 M N -0.197 119.381 119.600 -0.036 0.000 2.117 91 M HA -0.234 4.240 4.480 -0.010 0.000 0.262 91 M C 2.228 178.505 176.300 -0.037 0.000 1.065 91 M CA 1.840 57.112 55.300 -0.045 0.000 1.114 91 M CB 0.041 32.601 32.600 -0.067 0.000 1.361 91 M HN 0.186 nan 8.290 nan 0.000 0.408 92 E N -0.296 119.886 120.200 -0.031 0.000 2.106 92 E HA -0.169 4.175 4.350 -0.010 0.000 0.192 92 E C 1.907 178.493 176.600 -0.024 0.000 0.984 92 E CA 1.855 58.240 56.400 -0.026 0.000 0.806 92 E CB -0.290 29.398 29.700 -0.020 0.000 0.750 92 E HN 0.435 nan 8.360 nan 0.000 0.458 93 S N -0.671 115.016 115.700 -0.022 0.000 2.368 93 S HA -0.147 4.317 4.470 -0.010 0.000 0.225 93 S C 2.051 176.635 174.600 -0.028 0.000 1.030 93 S CA 1.466 59.654 58.200 -0.020 0.000 0.999 93 S CB -0.586 62.604 63.200 -0.017 0.000 0.844 93 S HN 0.460 nan 8.310 nan 0.000 0.459 94 A N 0.630 123.431 122.820 -0.033 0.000 1.902 94 A HA -0.023 4.291 4.320 -0.010 0.000 0.217 94 A C 2.436 179.985 177.584 -0.057 0.000 1.181 94 A CA 2.058 54.067 52.037 -0.046 0.000 0.623 94 A CB -1.193 17.783 19.000 -0.041 0.000 0.818 94 A HN 0.562 nan 8.150 nan 0.000 0.443 95 S N -0.186 115.485 115.700 -0.049 0.000 2.359 95 S HA -0.154 4.310 4.470 -0.010 0.000 0.224 95 S C 1.812 176.392 174.600 -0.034 0.000 1.035 95 S CA 1.603 59.774 58.200 -0.048 0.000 1.018 95 S CB -0.510 62.668 63.200 -0.037 0.000 0.876 95 S HN 0.545 nan 8.310 nan 0.000 0.448 96 I N 1.789 122.344 120.570 -0.024 0.000 2.208 96 I HA -0.213 3.951 4.170 -0.010 0.000 0.245 96 I C 2.673 178.783 176.117 -0.011 0.000 1.097 96 I CA 1.487 62.780 61.300 -0.012 0.000 1.363 96 I CB -0.465 37.529 38.000 -0.009 0.000 1.051 96 I HN 0.379 nan 8.210 nan 0.000 0.413 97 S N 0.809 116.495 115.700 -0.024 0.000 2.402 97 S HA -0.147 4.317 4.470 -0.010 0.000 0.229 97 S C 1.975 176.557 174.600 -0.030 0.000 1.021 97 S CA 0.647 58.831 58.200 -0.025 0.000 0.974 97 S CB -0.630 62.547 63.200 -0.040 0.000 0.800 97 S HN 0.334 nan 8.310 nan 0.000 0.484 98 L N 1.563 122.753 121.223 -0.055 0.000 2.093 98 L HA 0.157 4.491 4.340 -0.010 0.000 0.208 98 L C 2.280 179.159 176.870 0.014 0.000 1.085 98 L CA 1.655 56.450 54.840 -0.074 0.000 0.755 98 L CB -0.723 41.243 42.059 -0.156 0.000 0.904 98 L HN 0.209 nan 8.230 nan 0.000 0.435 99 K N -1.108 119.304 120.400 0.020 0.000 2.097 99 K HA -0.207 4.107 4.320 -0.010 0.000 0.205 99 K C 2.116 178.760 176.600 0.073 0.000 1.050 99 K CA 1.295 57.617 56.287 0.057 0.000 0.938 99 K CB -0.078 32.444 32.500 0.037 0.000 0.718 99 K HN 0.272 nan 8.250 nan 0.000 0.442 100 Q N 0.859 120.690 119.800 0.052 0.000 2.124 100 Q HA -0.108 4.226 4.340 -0.010 0.000 0.202 100 Q C 1.829 177.889 176.000 0.101 0.000 0.977 100 Q CA 1.755 57.596 55.803 0.063 0.000 0.850 100 Q CB -0.191 28.570 28.738 0.039 0.000 0.901 100 Q HN 0.315 nan 8.270 nan 0.000 0.429 101 A N 0.345 123.231 122.820 0.111 0.000 1.908 101 A HA -0.251 4.063 4.320 -0.010 0.000 0.218 101 A C 1.910 179.667 177.584 0.289 0.000 1.181 101 A CA 1.786 53.936 52.037 0.188 0.000 0.627 101 A CB -0.630 18.466 19.000 0.161 0.000 0.818 101 A HN 0.556 nan 8.150 nan 0.000 0.445 102 E N -0.446 119.916 120.200 0.270 0.000 2.077 102 E HA -0.211 4.133 4.350 -0.010 0.000 0.193 102 E C 2.127 178.866 176.600 0.232 0.000 0.989 102 E CA 1.363 57.933 56.400 0.283 0.000 0.800 102 E CB -0.149 29.676 29.700 0.208 0.000 0.746 102 E HN 0.631 nan 8.360 nan 0.000 0.452 103 K N 1.041 121.537 120.400 0.161 0.000 2.009 103 K HA -0.201 4.113 4.320 -0.010 0.000 0.210 103 K C 1.718 178.389 176.600 0.117 0.000 1.049 103 K CA 1.835 58.192 56.287 0.117 0.000 0.929 103 K CB -0.107 32.443 32.500 0.083 0.000 0.714 103 K HN 0.035 nan 8.250 nan 0.000 0.440 104 N N 0.017 118.798 118.700 0.134 0.000 2.166 104 N HA -0.184 4.550 4.740 -0.010 0.000 0.186 104 N C 1.427 177.009 175.510 0.121 0.000 1.019 104 N CA 1.209 54.331 53.050 0.119 0.000 0.856 104 N CB -0.185 38.381 38.487 0.132 0.000 0.993 104 N HN 0.376 nan 8.380 nan 0.000 0.426 105 W N 1.988 123.282 121.300 -0.009 0.000 2.338 105 W HA -0.149 4.505 4.660 -0.009 0.000 0.304 105 W C 2.004 178.517 176.519 -0.011 0.000 1.212 105 W CA 1.630 58.909 57.345 -0.111 0.000 1.264 105 W CB -0.293 28.921 29.460 -0.411 0.000 1.142 105 W HN 0.092 nan 8.180 nan 0.000 0.512 106 A N 0.458 123.308 122.820 0.050 0.000 1.969 106 A HA -0.209 4.105 4.320 -0.010 0.000 0.218 106 A C 1.707 179.231 177.584 -0.101 0.000 1.169 106 A CA 1.915 53.938 52.037 -0.022 0.000 0.635 106 A CB -0.909 18.130 19.000 0.065 0.000 0.810 106 A HN 0.215 nan 8.150 nan 0.000 0.445 107 D N -1.352 119.015 120.400 -0.055 0.000 2.084 107 D HA -0.175 4.459 4.640 -0.010 0.000 0.194 107 D C 1.718 177.951 176.300 -0.112 0.000 0.990 107 D CA 1.785 55.754 54.000 -0.052 0.000 0.826 107 D CB -0.504 40.297 40.800 0.002 0.000 0.971 107 D HN 0.619 nan 8.370 nan 0.000 0.453 108 Y N 1.843 121.967 120.300 -0.294 0.000 2.128 108 Y HA -0.160 4.385 4.550 -0.009 0.000 0.284 108 Y C 2.109 177.732 175.900 -0.462 0.000 1.154 108 Y CA 1.690 59.559 58.100 -0.385 0.000 1.149 108 Y CB -0.183 37.954 38.460 -0.539 0.000 0.976 108 Y HN -0.058 nan 8.280 nan 0.000 0.505 109 E N -0.227 119.529 120.200 -0.740 0.000 2.204 109 E HA -0.157 4.187 4.350 -0.010 0.000 0.195 109 E C 2.028 178.380 176.600 -0.415 0.000 0.990 109 E CA 0.745 56.731 56.400 -0.689 0.000 0.821 109 E CB -0.190 29.233 29.700 -0.461 0.000 0.750 109 E HN 0.609 nan 8.360 nan 0.000 0.477 110 A N 0.452 123.092 122.820 -0.300 0.000 2.178 110 A HA 0.098 4.412 4.320 -0.010 0.000 0.211 110 A C 1.024 178.496 177.584 -0.186 0.000 1.157 110 A CA -0.063 51.861 52.037 -0.188 0.000 0.780 110 A CB 0.047 18.976 19.000 -0.118 0.000 0.828 110 A HN 0.049 nan 8.150 nan 0.000 0.476 111 L N 1.010 122.082 121.223 -0.251 0.000 2.439 111 L HA 0.231 4.565 4.340 -0.010 0.000 0.269 111 L C -2.197 174.561 176.870 -0.185 0.000 1.179 111 L CA -1.773 52.950 54.840 -0.194 0.000 0.828 111 L CB 0.190 42.136 42.059 -0.188 0.000 1.106 111 L HN 0.075 nan 8.230 nan 0.000 0.467 112 P HA 0.165 nan 4.420 nan 0.000 0.271 112 P C -0.989 176.259 177.300 -0.086 0.000 1.216 112 P CA -0.156 62.890 63.100 -0.089 0.000 0.776 112 P CB 0.487 32.154 31.700 -0.055 0.000 0.881 113 R N 1.737 122.193 120.500 -0.074 0.000 2.474 113 R HA 0.334 4.668 4.340 -0.010 0.000 0.295 113 R C -0.263 176.019 176.300 -0.029 0.000 0.980 113 R CA -0.832 55.239 56.100 -0.049 0.000 0.934 113 R CB 0.983 31.255 30.300 -0.047 0.000 1.101 113 R HN 0.491 nan 8.270 nan 0.000 0.469 114 D N 2.146 122.533 120.400 -0.020 0.000 2.399 114 D HA 0.050 4.684 4.640 -0.010 0.000 0.241 114 D C -1.325 174.966 176.300 -0.015 0.000 1.133 114 D CA -1.361 52.628 54.000 -0.019 0.000 0.890 114 D CB 1.069 41.855 40.800 -0.024 0.000 1.201 114 D HN 0.159 nan 8.370 nan 0.000 0.432 115 P HA -0.140 nan 4.420 nan 0.000 0.216 115 P C 0.518 177.812 177.300 -0.011 0.000 1.150 115 P CA 1.269 64.363 63.100 -0.011 0.000 0.837 115 P CB 0.068 31.762 31.700 -0.010 0.000 0.786 116 R N -0.902 119.589 120.500 -0.015 0.000 2.299 116 R HA 0.101 4.435 4.340 -0.010 0.000 0.197 116 R C 0.927 177.215 176.300 -0.019 0.000 0.971 116 R CA 0.150 56.239 56.100 -0.017 0.000 1.030 116 R CB -0.517 29.770 30.300 -0.022 0.000 0.932 116 R HN 0.391 nan 8.270 nan 0.000 0.477 117 Q N 1.539 121.329 119.800 -0.016 0.000 2.327 117 Q HA 0.089 4.423 4.340 -0.010 0.000 0.254 117 Q C -0.209 175.796 176.000 0.009 0.000 0.952 117 Q CA -0.139 55.658 55.803 -0.010 0.000 0.884 117 Q CB 1.412 30.154 28.738 0.006 0.000 1.224 117 Q HN 0.002 nan 8.270 nan 0.000 0.422 118 S N 0.972 116.682 115.700 0.016 0.000 2.498 118 S HA -0.006 4.458 4.470 -0.010 0.000 0.281 118 S C 1.240 175.867 174.600 0.044 0.000 1.265 118 S CA -0.049 58.166 58.200 0.026 0.000 1.071 118 S CB 0.458 63.673 63.200 0.025 0.000 0.894 118 S HN 0.747 nan 8.310 nan 0.000 0.491 119 T N 3.659 118.232 114.554 0.033 0.000 2.857 119 T HA -0.015 4.329 4.350 -0.010 0.000 0.266 119 T C 2.011 176.739 174.700 0.047 0.000 1.048 119 T CA 0.895 63.018 62.100 0.038 0.000 1.139 119 T CB -0.648 68.235 68.868 0.024 0.000 0.874 119 T HN 0.717 nan 8.240 nan 0.000 0.455 120 A N 1.990 124.834 122.820 0.039 0.000 1.902 120 A HA 0.290 4.604 4.320 -0.010 0.000 0.217 120 A C 2.810 180.426 177.584 0.054 0.000 1.181 120 A CA 1.898 53.959 52.037 0.041 0.000 0.623 120 A CB -1.386 17.631 19.000 0.029 0.000 0.818 120 A HN 0.741 nan 8.150 nan 0.000 0.443 121 A N -0.231 122.625 122.820 0.059 0.000 1.930 121 A HA 0.202 4.516 4.320 -0.010 0.000 0.217 121 A C 2.472 180.120 177.584 0.107 0.000 1.175 121 A CA 1.907 53.989 52.037 0.075 0.000 0.627 121 A CB -0.940 18.110 19.000 0.083 0.000 0.815 121 A HN 1.065 nan 8.150 nan 0.000 0.443 122 A N -0.302 122.592 122.820 0.125 0.000 1.972 122 A HA 0.199 4.513 4.320 -0.010 0.000 0.219 122 A C 2.389 180.067 177.584 0.156 0.000 1.169 122 A CA 1.903 54.032 52.037 0.152 0.000 0.635 122 A CB -0.727 18.345 19.000 0.121 0.000 0.810 122 A HN 0.971 nan 8.150 nan 0.000 0.446 123 A N -0.670 122.220 122.820 0.117 0.000 1.930 123 A HA 0.015 4.329 4.320 -0.010 0.000 0.215 123 A C 1.929 179.585 177.584 0.120 0.000 1.176 123 A CA 1.733 53.841 52.037 0.118 0.000 0.632 123 A CB -0.301 18.748 19.000 0.081 0.000 0.819 123 A HN 0.451 nan 8.150 nan 0.000 0.445 124 E N -0.048 120.209 120.200 0.095 0.000 2.152 124 E HA -0.081 4.263 4.350 -0.010 0.000 0.192 124 E C 1.637 178.292 176.600 0.091 0.000 0.983 124 E CA 0.925 57.371 56.400 0.076 0.000 0.818 124 E CB -0.316 29.411 29.700 0.045 0.000 0.758 124 E HN 0.590 nan 8.360 nan 0.000 0.467 125 I N 0.199 120.835 120.570 0.110 0.000 2.252 125 I HA -0.234 3.930 4.170 -0.010 0.000 0.245 125 I C 2.205 178.510 176.117 0.313 0.000 1.102 125 I CA 1.315 62.689 61.300 0.124 0.000 1.385 125 I CB -0.082 37.938 38.000 0.033 0.000 1.064 125 I HN 0.033 nan 8.210 nan 0.000 0.414 126 K N 0.731 121.352 120.400 0.368 0.000 2.026 126 K HA -0.260 4.054 4.320 -0.010 0.000 0.208 126 K C 2.459 179.164 176.600 0.174 0.000 1.048 126 K CA 1.573 58.073 56.287 0.356 0.000 0.929 126 K CB -0.320 32.424 32.500 0.407 0.000 0.713 126 K HN 0.195 nan 8.250 nan 0.000 0.439 127 R N 0.388 120.975 120.500 0.144 0.000 2.091 127 R HA -0.144 4.190 4.340 -0.010 0.000 0.238 127 R C 1.599 177.952 176.300 0.087 0.000 1.136 127 R CA 2.225 58.378 56.100 0.088 0.000 0.959 127 R CB -0.256 30.086 30.300 0.071 0.000 0.856 127 R HN 0.319 nan 8.270 nan 0.000 0.437 128 N N -0.761 118.025 118.700 0.143 0.000 2.216 128 N HA -0.156 4.578 4.740 -0.010 0.000 0.183 128 N C 1.379 177.053 175.510 0.275 0.000 1.017 128 N CA 1.053 54.218 53.050 0.191 0.000 0.861 128 N CB -0.258 38.334 38.487 0.176 0.000 0.986 128 N HN 0.256 nan 8.380 nan 0.000 0.428 129 Y N 1.818 122.227 120.300 0.181 0.000 2.128 129 Y HA -0.257 4.287 4.550 -0.009 0.000 0.284 129 Y C 1.543 177.294 175.900 -0.248 0.000 1.154 129 Y CA 1.665 59.664 58.100 -0.169 0.000 1.149 129 Y CB -0.296 37.769 38.460 -0.659 0.000 0.976 129 Y HN 0.022 nan 8.280 nan 0.000 0.505 130 D N 0.447 120.725 120.400 -0.203 0.000 2.104 130 D HA -0.214 4.420 4.640 -0.010 0.000 0.194 130 D C 2.304 178.469 176.300 -0.225 0.000 0.994 130 D CA 1.988 55.827 54.000 -0.269 0.000 0.830 130 D CB -0.403 40.329 40.800 -0.114 0.000 0.959 130 D HN 0.492 nan 8.370 nan 0.000 0.452 131 I N -0.045 120.443 120.570 -0.136 0.000 2.127 131 I HA -0.319 3.845 4.170 -0.010 0.000 0.241 131 I C 2.342 178.347 176.117 -0.186 0.000 1.075 131 I CA 1.051 62.248 61.300 -0.172 0.000 1.334 131 I CB -0.292 37.652 38.000 -0.093 0.000 1.040 131 I HN 0.027 nan 8.210 nan 0.000 0.405 132 Y N 1.203 121.364 120.300 -0.231 0.000 2.145 132 Y HA -0.305 4.238 4.550 -0.012 0.000 0.286 132 Y C 2.855 178.571 175.900 -0.307 0.000 1.145 132 Y CA 1.893 59.877 58.100 -0.193 0.000 1.148 132 Y CB -0.952 37.422 38.460 -0.143 0.000 0.981 132 Y HN 0.260 nan 8.280 nan 0.000 0.507 133 H N 0.186 118.856 119.070 -0.668 0.000 2.319 133 H HA -0.157 4.394 4.556 -0.009 0.000 0.299 133 H C 1.573 176.618 175.328 -0.470 0.000 1.092 133 H CA 2.004 57.600 56.048 -0.753 0.000 1.302 133 H CB -0.287 28.819 29.762 -1.094 0.000 1.373 133 H HN 0.301 nan 8.280 nan 0.000 0.497 134 N N 0.928 119.500 118.700 -0.213 0.000 2.166 134 N HA -0.101 4.633 4.740 -0.010 0.000 0.186 134 N C 2.133 177.482 175.510 -0.269 0.000 1.019 134 N CA 1.388 54.328 53.050 -0.184 0.000 0.856 134 N CB -0.670 37.739 38.487 -0.129 0.000 0.993 134 N HN 0.485 nan 8.380 nan 0.000 0.426 135 A N 1.090 123.735 122.820 -0.293 0.000 1.902 135 A HA -0.067 4.247 4.320 -0.010 0.000 0.217 135 A C 2.320 179.793 177.584 -0.185 0.000 1.181 135 A CA 0.988 52.902 52.037 -0.205 0.000 0.623 135 A CB -0.724 18.243 19.000 -0.056 0.000 0.818 135 A HN 0.225 nan 8.150 nan 0.000 0.443 136 L N -0.885 120.152 121.223 -0.309 0.000 2.056 136 L HA -0.161 4.173 4.340 -0.010 0.000 0.207 136 L C 3.112 179.806 176.870 -0.292 0.000 1.078 136 L CA 0.970 55.616 54.840 -0.322 0.000 0.749 136 L CB -0.687 41.096 42.059 -0.461 0.000 0.901 136 L HN 0.429 nan 8.230 nan 0.000 0.433 137 A N 0.154 122.740 122.820 -0.390 0.000 1.917 137 A HA -0.296 4.017 4.320 -0.010 0.000 0.219 137 A C 2.288 179.774 177.584 -0.164 0.000 1.182 137 A CA 2.151 54.013 52.037 -0.292 0.000 0.633 137 A CB -0.600 18.207 19.000 -0.321 0.000 0.819 137 A HN 0.520 nan 8.150 nan 0.000 0.448 138 E N -0.176 119.935 120.200 -0.147 0.000 2.077 138 E HA -0.165 4.179 4.350 -0.010 0.000 0.193 138 E C 1.962 178.535 176.600 -0.045 0.000 0.989 138 E CA 1.086 57.435 56.400 -0.085 0.000 0.800 138 E CB -0.239 29.414 29.700 -0.080 0.000 0.746 138 E HN 0.626 nan 8.360 nan 0.000 0.452 139 L N 0.665 121.855 121.223 -0.055 0.000 2.042 139 L HA -0.217 4.117 4.340 -0.010 0.000 0.210 139 L C 2.595 179.533 176.870 0.114 0.000 1.076 139 L CA 1.080 55.932 54.840 0.021 0.000 0.749 139 L CB -0.371 41.633 42.059 -0.092 0.000 0.893 139 L HN 0.293 nan 8.230 nan 0.000 0.432 140 I N -0.633 119.943 120.570 0.009 0.000 2.226 140 I HA -0.322 3.842 4.170 -0.010 0.000 0.245 140 I C 2.613 178.714 176.117 -0.026 0.000 1.100 140 I CA 1.291 62.583 61.300 -0.013 0.000 1.374 140 I CB -0.226 37.739 38.000 -0.058 0.000 1.057 140 I HN 0.350 nan 8.210 nan 0.000 0.413 141 Q N 0.533 120.315 119.800 -0.030 0.000 2.050 141 Q HA -0.179 4.155 4.340 -0.010 0.000 0.202 141 Q C 2.370 178.357 176.000 -0.022 0.000 0.980 141 Q CA 1.435 57.220 55.803 -0.030 0.000 0.840 141 Q CB -0.214 28.505 28.738 -0.033 0.000 0.898 141 Q HN 0.498 nan 8.270 nan 0.000 0.424 142 L N 0.056 121.284 121.223 0.007 0.000 2.042 142 L HA -0.218 4.116 4.340 -0.010 0.000 0.210 142 L C 2.364 179.207 176.870 -0.045 0.000 1.076 142 L CA 0.619 55.470 54.840 0.018 0.000 0.749 142 L CB -0.477 41.638 42.059 0.093 0.000 0.893 142 L HN 0.256 nan 8.230 nan 0.000 0.432 143 L N 0.465 121.637 121.223 -0.085 0.000 1.976 143 L HA -0.071 4.263 4.340 -0.010 0.000 0.209 143 L C 2.243 179.003 176.870 -0.183 0.000 1.071 143 L CA 2.044 56.712 54.840 -0.287 0.000 0.746 143 L CB -1.068 40.763 42.059 -0.380 0.000 0.890 143 L HN 0.151 nan 8.230 nan 0.000 0.432 144 G N -1.869 106.864 108.800 -0.112 0.000 3.028 144 G HA2 0.163 4.117 3.960 -0.010 0.000 0.205 144 G HA3 0.163 4.117 3.960 -0.010 0.000 0.205 144 G C 0.830 175.695 174.900 -0.058 0.000 1.182 144 G CA 0.539 45.593 45.100 -0.077 0.000 0.860 144 G HN 0.581 nan 8.290 nan 0.000 0.507 145 A N -1.298 121.484 122.820 -0.063 0.000 2.628 145 A HA 0.550 4.864 4.320 -0.010 0.000 0.267 145 A C 1.752 179.310 177.584 -0.044 0.000 1.159 145 A CA 0.933 52.944 52.037 -0.042 0.000 0.972 145 A CB 0.020 19.002 19.000 -0.031 0.000 1.211 145 A HN 1.384 nan 8.150 nan 0.000 0.576 146 G N 0.645 109.402 108.800 -0.072 0.000 2.175 146 G HA2 -0.312 3.642 3.960 -0.010 0.000 0.265 146 G HA3 -0.312 3.642 3.960 -0.010 0.000 0.265 146 G C 0.341 175.196 174.900 -0.074 0.000 0.979 146 G CA 0.743 45.800 45.100 -0.071 0.000 0.663 146 G HN 0.537 nan 8.290 nan 0.000 0.533 147 K N 0.175 120.535 120.400 -0.066 0.000 2.715 147 K HA 0.319 4.633 4.320 -0.010 0.000 0.248 147 K C 1.730 178.312 176.600 -0.031 0.000 1.276 147 K CA -0.113 56.157 56.287 -0.029 0.000 1.209 147 K CB 0.115 32.612 32.500 -0.004 0.000 1.509 147 K HN 0.414 nan 8.250 nan 0.000 0.261 148 I N 1.339 121.859 120.570 -0.085 0.000 2.208 148 I HA -0.365 3.799 4.170 -0.010 0.000 0.245 148 I C 2.001 178.202 176.117 0.140 0.000 1.097 148 I CA 1.668 62.902 61.300 -0.109 0.000 1.363 148 I CB -0.132 37.725 38.000 -0.237 0.000 1.051 148 I HN 0.531 nan 8.210 nan 0.000 0.413 149 N N 0.167 118.944 118.700 0.128 0.000 2.084 149 N HA -0.237 4.497 4.740 -0.010 0.000 0.190 149 N C 1.726 177.328 175.510 0.152 0.000 1.030 149 N CA 1.658 54.806 53.050 0.163 0.000 0.849 149 N CB -0.062 38.481 38.487 0.094 0.000 1.012 149 N HN 0.512 nan 8.380 nan 0.000 0.423 150 E N -0.043 120.217 120.200 0.100 0.000 2.110 150 E HA -0.207 4.137 4.350 -0.010 0.000 0.193 150 E C 1.792 178.434 176.600 0.070 0.000 0.988 150 E CA 0.805 57.248 56.400 0.072 0.000 0.804 150 E CB -0.347 29.382 29.700 0.049 0.000 0.745 150 E HN 0.423 nan 8.360 nan 0.000 0.458 151 F N 1.063 120.953 119.950 -0.100 0.000 2.069 151 F HA -0.216 4.302 4.527 -0.015 0.000 0.298 151 F C 1.901 177.575 175.800 -0.210 0.000 1.113 151 F CA 1.590 59.461 58.000 -0.216 0.000 1.214 151 F CB -0.305 38.459 39.000 -0.394 0.000 0.978 151 F HN -0.123 nan 8.300 nan 0.000 0.474 152 F N 0.131 120.117 119.950 0.061 0.000 2.407 152 F HA -0.098 4.433 4.527 0.006 0.000 0.299 152 F C 2.161 177.908 175.800 -0.089 0.000 1.097 152 F CA 1.077 59.049 58.000 -0.047 0.000 1.422 152 F CB -0.446 38.594 39.000 0.067 0.000 1.067 152 F HN 0.052 nan 8.300 nan 0.000 0.539 153 D N 0.233 120.693 120.400 0.100 0.000 2.103 153 D HA -0.152 4.482 4.640 -0.010 0.000 0.199 153 D C 1.018 177.306 176.300 -0.021 0.000 0.978 153 D CA 0.435 54.461 54.000 0.043 0.000 0.829 153 D CB -0.212 40.616 40.800 0.045 0.000 0.981 153 D HN 0.057 nan 8.370 nan 0.000 0.464 154 Q N 0.628 120.394 119.800 -0.056 0.000 2.618 154 Q HA -0.085 4.249 4.340 -0.010 0.000 0.344 154 Q C -1.997 173.939 176.000 -0.107 0.000 1.073 154 Q CA -0.645 55.124 55.803 -0.058 0.000 1.105 154 Q CB 0.669 29.372 28.738 -0.060 0.000 1.028 154 Q HN 0.129 nan 8.270 nan 0.000 0.397 155 P HA 0.051 nan 4.420 nan 0.000 0.225 155 P C 0.102 177.118 177.300 -0.473 0.000 1.768 155 P CA -0.010 62.917 63.100 -0.288 0.000 0.943 155 P CB 0.078 31.576 31.700 -0.337 0.000 1.936 156 T N -0.709 113.705 114.554 -0.233 0.000 2.699 156 T HA -0.251 4.093 4.350 -0.010 0.000 0.268 156 T C 1.768 176.400 174.700 -0.114 0.000 1.036 156 T CA 1.567 63.620 62.100 -0.079 0.000 1.147 156 T CB -0.355 68.515 68.868 0.003 0.000 0.862 156 T HN 0.229 nan 8.240 nan 0.000 0.446 157 Q N 1.206 120.923 119.800 -0.138 0.000 2.112 157 Q HA -0.058 4.276 4.340 -0.010 0.000 0.206 157 Q C 2.429 178.340 176.000 -0.149 0.000 0.987 157 Q CA 2.096 57.832 55.803 -0.111 0.000 0.858 157 Q CB -1.055 27.631 28.738 -0.087 0.000 0.905 157 Q HN 0.556 nan 8.270 nan 0.000 0.420 158 G N -1.223 107.431 108.800 -0.244 0.000 2.422 158 G HA2 -0.249 3.705 3.960 -0.010 0.000 0.218 158 G HA3 -0.249 3.705 3.960 -0.010 0.000 0.218 158 G C 0.854 175.682 174.900 -0.120 0.000 1.146 158 G CA 0.972 45.945 45.100 -0.210 0.000 0.769 158 G HN 0.396 nan 8.290 nan 0.000 0.547 159 Y N 0.440 120.713 120.300 -0.045 0.000 2.200 159 Y HA -0.088 4.458 4.550 -0.007 0.000 0.290 159 Y C 2.900 178.664 175.900 -0.226 0.000 1.137 159 Y CA 0.929 59.008 58.100 -0.036 0.000 1.163 159 Y CB -1.029 37.481 38.460 0.082 0.000 0.988 159 Y HN 0.310 nan 8.280 nan 0.000 0.518 160 Q N 0.374 119.968 119.800 -0.343 0.000 2.084 160 Q HA -0.200 4.134 4.340 -0.010 0.000 0.202 160 Q C 1.400 177.251 176.000 -0.247 0.000 0.978 160 Q CA 1.869 57.183 55.803 -0.816 0.000 0.844 160 Q CB -0.073 28.294 28.738 -0.617 0.000 0.898 160 Q HN 0.356 nan 8.270 nan 0.000 0.426 161 D N -0.381 119.952 120.400 -0.113 0.000 2.149 161 D HA -0.122 4.512 4.640 -0.010 0.000 0.198 161 D C 1.697 177.974 176.300 -0.038 0.000 0.990 161 D CA 1.348 55.323 54.000 -0.042 0.000 0.839 161 D CB -0.542 40.238 40.800 -0.032 0.000 0.948 161 D HN 0.501 nan 8.370 nan 0.000 0.460 162 G N -0.126 108.665 108.800 -0.014 0.000 2.418 162 G HA2 -0.275 3.679 3.960 -0.010 0.000 0.217 162 G HA3 -0.275 3.679 3.960 -0.010 0.000 0.217 162 G C 1.520 176.415 174.900 -0.008 0.000 1.158 162 G CA 0.370 45.477 45.100 0.012 0.000 0.771 162 G HN 0.303 nan 8.290 nan 0.000 0.545 163 F N 1.140 120.998 119.950 -0.154 0.000 2.128 163 F HA 0.065 4.585 4.527 -0.011 0.000 0.295 163 F C 2.548 178.158 175.800 -0.316 0.000 1.100 163 F CA 1.821 59.701 58.000 -0.200 0.000 1.260 163 F CB -0.089 38.782 39.000 -0.214 0.000 1.009 163 F HN 0.270 nan 8.300 nan 0.000 0.476 164 E N 0.699 120.701 120.200 -0.330 0.000 2.058 164 E HA -0.337 4.007 4.350 -0.010 0.000 0.194 164 E C 2.307 178.761 176.600 -0.242 0.000 0.997 164 E CA 1.693 57.853 56.400 -0.400 0.000 0.801 164 E CB -0.283 29.382 29.700 -0.059 0.000 0.746 164 E HN 0.464 nan 8.360 nan 0.000 0.450 165 K N -0.169 120.139 120.400 -0.153 0.000 2.063 165 K HA -0.221 4.093 4.320 -0.010 0.000 0.208 165 K C 2.314 178.831 176.600 -0.139 0.000 1.048 165 K CA 1.689 57.915 56.287 -0.102 0.000 0.928 165 K CB 0.068 32.531 32.500 -0.062 0.000 0.713 165 K HN 0.088 nan 8.250 nan 0.000 0.442 166 Q N -0.493 119.179 119.800 -0.213 0.000 2.079 166 Q HA -0.185 4.149 4.340 -0.010 0.000 0.200 166 Q C 1.949 177.799 176.000 -0.250 0.000 0.974 166 Q CA 1.413 57.093 55.803 -0.205 0.000 0.840 166 Q CB -0.542 28.062 28.738 -0.224 0.000 0.898 166 Q HN 0.484 nan 8.270 nan 0.000 0.430 167 Y N 1.242 121.167 120.300 -0.625 0.000 2.165 167 Y HA -0.238 4.307 4.550 -0.009 0.000 0.286 167 Y C 2.188 177.958 175.900 -0.216 0.000 1.155 167 Y CA 1.288 59.043 58.100 -0.576 0.000 1.164 167 Y CB -0.151 37.705 38.460 -1.007 0.000 0.978 167 Y HN -0.137 nan 8.280 nan 0.000 0.513 168 V N 0.240 120.069 119.914 -0.141 0.000 2.343 168 V HA -0.329 3.785 4.120 -0.010 0.000 0.247 168 V C 2.648 178.671 176.094 -0.118 0.000 1.051 168 V CA 1.771 64.006 62.300 -0.108 0.000 1.036 168 V CB -1.534 30.274 31.823 -0.024 0.000 0.654 168 V HN 0.572 nan 8.190 nan 0.000 0.451 169 A N -0.805 121.960 122.820 -0.091 0.000 1.902 169 A HA -0.272 4.042 4.320 -0.010 0.000 0.217 169 A C 2.167 179.709 177.584 -0.070 0.000 1.181 169 A CA 2.069 54.066 52.037 -0.067 0.000 0.623 169 A CB -0.817 18.157 19.000 -0.043 0.000 0.818 169 A HN 0.656 nan 8.150 nan 0.000 0.443 170 Y N -0.226 119.953 120.300 -0.201 0.000 2.128 170 Y HA -0.266 4.278 4.550 -0.010 0.000 0.284 170 Y C 2.282 178.050 175.900 -0.220 0.000 1.154 170 Y CA 2.307 60.289 58.100 -0.196 0.000 1.149 170 Y CB -0.232 38.087 38.460 -0.235 0.000 0.976 170 Y HN 0.224 nan 8.280 nan 0.000 0.505 171 M N 0.688 120.135 119.600 -0.255 0.000 2.117 171 M HA -0.196 4.278 4.480 -0.010 0.000 0.262 171 M C 1.978 178.134 176.300 -0.241 0.000 1.065 171 M CA 1.615 56.732 55.300 -0.306 0.000 1.114 171 M CB -1.135 31.288 32.600 -0.296 0.000 1.361 171 M HN 0.407 nan 8.290 nan 0.000 0.408 172 E N -0.433 119.661 120.200 -0.177 0.000 2.110 172 E HA -0.246 4.098 4.350 -0.010 0.000 0.193 172 E C 1.977 178.494 176.600 -0.138 0.000 0.988 172 E CA 1.088 57.413 56.400 -0.125 0.000 0.804 172 E CB -0.353 29.297 29.700 -0.084 0.000 0.745 172 E HN 0.648 nan 8.360 nan 0.000 0.458 173 Q N 1.114 120.807 119.800 -0.179 0.000 2.050 173 Q HA -0.189 4.145 4.340 -0.010 0.000 0.202 173 Q C 1.730 177.607 176.000 -0.204 0.000 0.980 173 Q CA 1.503 57.201 55.803 -0.176 0.000 0.840 173 Q CB 0.017 28.637 28.738 -0.196 0.000 0.898 173 Q HN 0.101 nan 8.270 nan 0.000 0.424 174 N N 1.090 119.598 118.700 -0.322 0.000 2.166 174 N HA -0.138 4.596 4.740 -0.010 0.000 0.186 174 N C 1.168 176.599 175.510 -0.131 0.000 1.019 174 N CA 1.501 54.388 53.050 -0.271 0.000 0.856 174 N CB -0.303 37.953 38.487 -0.385 0.000 0.993 174 N HN 0.331 nan 8.380 nan 0.000 0.426 175 D N 0.329 120.654 120.400 -0.126 0.000 2.123 175 D HA -0.102 4.532 4.640 -0.010 0.000 0.196 175 D C 1.995 178.305 176.300 0.016 0.000 0.992 175 D CA 0.903 54.869 54.000 -0.057 0.000 0.833 175 D CB -0.145 40.612 40.800 -0.072 0.000 0.954 175 D HN 0.241 nan 8.370 nan 0.000 0.455 176 R N 0.042 120.525 120.500 -0.028 0.000 2.081 176 R HA 0.011 4.345 4.340 -0.010 0.000 0.235 176 R C 2.482 178.775 176.300 -0.012 0.000 1.131 176 R CA 0.598 56.688 56.100 -0.018 0.000 0.960 176 R CB -0.284 29.994 30.300 -0.037 0.000 0.856 176 R HN 0.204 nan 8.270 nan 0.000 0.436 177 L N -0.213 120.994 121.223 -0.027 0.000 2.275 177 L HA -0.177 4.157 4.340 -0.010 0.000 0.215 177 L C 2.610 179.479 176.870 -0.002 0.000 1.119 177 L CA 0.956 55.780 54.840 -0.027 0.000 0.790 177 L CB -0.583 41.446 42.059 -0.050 0.000 0.919 177 L HN 0.407 nan 8.230 nan 0.000 0.443 178 H N 0.588 119.616 119.070 -0.069 0.000 2.317 178 H HA -0.137 4.413 4.556 -0.010 0.000 0.304 178 H C 1.370 176.674 175.328 -0.041 0.000 1.067 178 H CA 1.605 57.618 56.048 -0.057 0.000 1.352 178 H CB 0.238 29.963 29.762 -0.060 0.000 1.398 178 H HN 0.260 nan 8.280 nan 0.000 0.510 179 D N 0.982 121.378 120.400 -0.008 0.000 2.265 179 D HA -0.116 4.518 4.640 -0.010 0.000 0.208 179 D C 2.184 178.430 176.300 -0.091 0.000 0.977 179 D CA 1.240 55.205 54.000 -0.058 0.000 0.871 179 D CB -0.237 40.582 40.800 0.032 0.000 0.925 179 D HN 0.639 nan 8.370 nan 0.000 0.485 180 I N -2.002 118.523 120.570 -0.075 0.000 2.716 180 I HA 0.166 4.330 4.170 -0.010 0.000 0.259 180 I C 2.051 178.121 176.117 -0.079 0.000 1.172 180 I CA 0.605 61.868 61.300 -0.062 0.000 1.478 180 I CB -0.435 37.540 38.000 -0.041 0.000 1.104 180 I HN -0.119 nan 8.210 nan 0.000 0.439 181 A N 1.676 124.429 122.820 -0.113 0.000 1.929 181 A HA -0.013 4.301 4.320 -0.010 0.000 0.216 181 A C 2.403 179.912 177.584 -0.124 0.000 1.176 181 A CA 1.888 53.862 52.037 -0.105 0.000 0.628 181 A CB -1.246 17.688 19.000 -0.111 0.000 0.816 181 A HN 0.510 nan 8.150 nan 0.000 0.444 182 V N -2.200 117.591 119.914 -0.205 0.000 2.490 182 V HA -0.172 3.942 4.120 -0.010 0.000 0.250 182 V C 2.119 178.158 176.094 -0.090 0.000 1.061 182 V CA 2.571 64.769 62.300 -0.170 0.000 1.064 182 V CB -1.132 30.553 31.823 -0.230 0.000 0.670 182 V HN 0.351 nan 8.190 nan 0.000 0.461 183 S N 0.993 116.645 115.700 -0.080 0.000 2.335 183 S HA -0.165 4.299 4.470 -0.010 0.000 0.216 183 S C 1.654 176.233 174.600 -0.035 0.000 1.032 183 S CA 1.634 59.806 58.200 -0.048 0.000 1.000 183 S CB -0.701 62.474 63.200 -0.041 0.000 0.928 183 S HN 0.651 nan 8.310 nan 0.000 0.434 184 D N 1.697 122.076 120.400 -0.035 0.000 2.322 184 D HA -0.056 4.578 4.640 -0.010 0.000 0.210 184 D C 0.893 177.183 176.300 -0.017 0.000 0.983 184 D CA 0.567 54.553 54.000 -0.023 0.000 0.902 184 D CB -0.506 40.281 40.800 -0.021 0.000 0.905 184 D HN 0.356 nan 8.370 nan 0.000 0.483 185 N N 0.000 118.687 118.700 -0.022 0.000 1.763 185 N HA 0.000 4.734 4.740 -0.010 0.000 0.220 185 N CA 0.000 53.043 53.050 -0.012 0.000 0.885 185 N CB 0.000 38.478 38.487 -0.015 0.000 1.341 185 N HN 0.000 nan 8.380 nan 0.000 0.667