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_O 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 0.000 177.585 177.584 0.001 0.000 1.274 18 A CA 0.000 52.037 52.037 0.001 0.000 0.836 18 A CB 0.000 19.000 19.000 0.001 0.000 0.831 19 I N -0.746 119.825 120.570 0.001 0.000 4.519 19 I HA -0.413 3.757 4.170 -0.000 0.000 0.056 19 I C 0.542 176.660 176.117 0.002 0.000 0.610 19 I CA 2.916 64.217 61.300 0.002 0.000 0.951 19 I CB -1.587 36.414 38.000 0.001 0.000 0.858 19 I HN 1.780 nan 8.210 nan 0.000 0.164 20 N N -0.376 118.326 118.700 0.002 0.000 4.875 20 N HA -0.264 4.476 4.740 -0.000 0.000 0.299 20 N C 0.372 175.884 175.510 0.003 0.000 0.905 20 N CA 1.905 54.957 53.050 0.003 0.000 1.035 20 N CB -1.186 37.303 38.487 0.003 0.000 0.829 20 N HN 0.481 nan 8.380 nan 0.000 0.545 21 S N -1.081 114.622 115.700 0.004 0.000 2.931 21 S HA 0.608 5.078 4.470 -0.000 0.000 0.251 21 S C 0.714 175.318 174.600 0.006 0.000 1.078 21 S CA 1.615 59.818 58.200 0.006 0.000 0.835 21 S CB -0.315 62.889 63.200 0.007 0.000 0.798 21 S HN 1.616 nan 8.310 nan 0.000 0.495 22 G N 0.873 109.676 108.800 0.006 0.000 2.331 22 G HA2 0.278 4.238 3.960 -0.000 0.000 0.479 22 G HA3 0.278 4.238 3.960 -0.000 0.000 0.479 22 G C -0.708 174.195 174.900 0.006 0.000 1.262 22 G CA -0.438 44.665 45.100 0.005 0.000 1.029 22 G HN 0.820 nan 8.290 nan 0.000 0.487 23 A N 0.901 123.724 122.820 0.005 0.000 2.666 23 A HA 0.701 5.021 4.320 -0.000 0.000 0.301 23 A C 0.873 178.461 177.584 0.007 0.000 1.470 23 A CA 1.548 53.589 52.037 0.006 0.000 1.159 23 A CB -1.150 17.852 19.000 0.005 0.000 1.116 23 A HN 2.200 nan 8.150 nan 0.000 0.548 24 T N -1.050 113.508 114.554 0.008 0.000 2.754 24 T HA 0.734 5.084 4.350 -0.000 0.000 0.296 24 T C -0.506 174.201 174.700 0.011 0.000 1.205 24 T CA -0.207 61.899 62.100 0.009 0.000 1.009 24 T CB 1.315 70.189 68.868 0.010 0.000 1.368 24 T HN 1.608 nan 8.240 nan 0.000 0.509 25 L N -1.876 119.355 121.223 0.013 0.000 4.963 25 L HA 0.278 4.618 4.340 -0.000 0.000 0.271 25 L C -0.634 176.246 176.870 0.017 0.000 1.136 25 L CA -1.004 53.845 54.840 0.015 0.000 1.276 25 L CB -1.437 40.629 42.059 0.013 0.000 1.659 25 L HN 0.949 nan 8.230 nan 0.000 0.630 26 K N 2.217 122.629 120.400 0.020 0.000 4.868 26 K HA -0.144 4.176 4.320 -0.000 0.000 0.314 26 K C 0.491 177.106 176.600 0.025 0.000 0.932 26 K CA 1.640 57.940 56.287 0.022 0.000 0.998 26 K CB -0.300 32.210 32.500 0.017 0.000 1.704 26 K HN 0.954 nan 8.250 nan 0.000 0.426 27 D N 0.901 121.320 120.400 0.032 0.000 2.278 27 D HA -0.003 4.637 4.640 -0.000 0.000 0.240 27 D C 0.998 177.319 176.300 0.035 0.000 1.347 27 D CA 0.021 54.043 54.000 0.035 0.000 0.945 27 D CB 0.389 41.217 40.800 0.046 0.000 1.175 27 D HN 0.301 nan 8.370 nan 0.000 0.519 28 I N -1.495 119.097 120.570 0.036 0.000 5.698 28 I HA -0.250 3.920 4.170 -0.000 0.000 0.126 28 I C 0.886 177.031 176.117 0.048 0.000 1.816 28 I CA -0.060 61.260 61.300 0.033 0.000 2.037 28 I CB -2.393 35.622 38.000 0.024 0.000 3.379 28 I HN 0.357 nan 8.210 nan 0.000 0.169 29 N N 1.344 120.087 118.700 0.073 0.000 2.364 29 N HA 0.069 4.809 4.740 -0.000 0.000 0.183 29 N C 1.217 176.765 175.510 0.064 0.000 1.022 29 N CA 1.086 54.210 53.050 0.124 0.000 0.883 29 N CB 0.028 38.629 38.487 0.191 0.000 0.965 29 N HN 0.748 nan 8.380 nan 0.000 0.438 30 A N 1.172 123.999 122.820 0.012 0.000 2.591 30 A HA 0.029 4.349 4.320 -0.000 0.000 0.244 30 A C 0.370 177.889 177.584 -0.108 0.000 1.031 30 A CA 0.376 52.372 52.037 -0.070 0.000 0.767 30 A CB -0.328 18.654 19.000 -0.031 0.000 0.942 30 A HN 0.219 nan 8.150 nan 0.000 0.514 31 I N 4.401 124.833 120.570 -0.231 0.000 2.359 31 I HA 0.254 4.424 4.170 -0.000 0.000 0.294 31 I C -1.961 174.093 176.117 -0.105 0.000 0.987 31 I CA -2.024 59.177 61.300 -0.165 0.000 1.225 31 I CB 1.361 39.216 38.000 -0.242 0.000 1.366 31 I HN 0.456 nan 8.210 nan 0.000 0.466 32 P HA 0.001 nan 4.420 nan 0.000 0.267 32 P C -0.007 177.277 177.300 -0.027 0.000 1.201 32 P CA 0.024 63.106 63.100 -0.030 0.000 0.775 32 P CB 0.699 32.391 31.700 -0.012 0.000 0.854 33 D N 0.666 121.056 120.400 -0.017 0.000 2.144 33 D HA -0.153 4.487 4.640 -0.000 0.000 0.200 33 D C 1.361 177.664 176.300 0.004 0.000 0.978 33 D CA 1.206 55.203 54.000 -0.005 0.000 0.833 33 D CB -0.439 40.359 40.800 -0.004 0.000 0.961 33 D HN 0.574 nan 8.370 nan 0.000 0.470 34 D N 0.062 120.462 120.400 0.000 0.000 2.309 34 D HA -0.174 4.466 4.640 -0.000 0.000 0.212 34 D C 1.868 178.170 176.300 0.003 0.000 0.968 34 D CA 0.497 54.497 54.000 0.001 0.000 0.882 34 D CB -0.190 40.609 40.800 -0.002 0.000 0.918 34 D HN 0.276 nan 8.370 nan 0.000 0.503 35 M N -0.781 118.823 119.600 0.008 0.000 2.447 35 M HA 0.066 4.546 4.480 -0.000 0.000 0.266 35 M C 2.119 178.436 176.300 0.028 0.000 1.120 35 M CA 0.163 55.474 55.300 0.017 0.000 1.166 35 M CB 0.108 32.719 32.600 0.018 0.000 1.349 35 M HN -0.096 nan 8.290 nan 0.000 0.463 36 M N 1.244 120.861 119.600 0.028 0.000 2.108 36 M HA -0.234 4.246 4.480 -0.000 0.000 0.261 36 M C 1.082 177.432 176.300 0.083 0.000 1.066 36 M CA 2.040 57.373 55.300 0.054 0.000 1.107 36 M CB -0.359 32.271 32.600 0.050 0.000 1.356 36 M HN 0.221 nan 8.290 nan 0.000 0.406 37 D N 0.047 120.490 120.400 0.072 0.000 2.117 37 D HA -0.152 4.488 4.640 -0.000 0.000 0.198 37 D C 1.641 177.961 176.300 0.033 0.000 0.982 37 D CA 1.368 55.419 54.000 0.086 0.000 0.828 37 D CB -0.574 40.252 40.800 0.042 0.000 0.967 37 D HN 0.380 nan 8.370 nan 0.000 0.464 38 D N 0.272 120.651 120.400 -0.034 0.000 2.182 38 D HA -0.086 4.554 4.640 -0.000 0.000 0.201 38 D C 2.228 178.409 176.300 -0.198 0.000 0.986 38 D CA 0.338 54.244 54.000 -0.157 0.000 0.847 38 D CB -0.134 40.617 40.800 -0.081 0.000 0.942 38 D HN 0.291 nan 8.370 nan 0.000 0.467 39 I N -0.170 120.367 120.570 -0.054 0.000 2.252 39 I HA -0.279 3.891 4.170 -0.000 0.000 0.245 39 I C 2.258 178.235 176.117 -0.232 0.000 1.102 39 I CA 0.727 61.954 61.300 -0.123 0.000 1.385 39 I CB -0.267 37.703 38.000 -0.049 0.000 1.064 39 I HN -0.004 nan 8.210 nan 0.000 0.414 40 Y N 1.910 122.082 120.300 -0.214 0.000 2.128 40 Y HA -0.308 4.242 4.550 -0.000 0.000 0.284 40 Y C 2.847 178.612 175.900 -0.225 0.000 1.154 40 Y CA 1.734 59.725 58.100 -0.181 0.000 1.149 40 Y CB -0.506 37.981 38.460 0.046 0.000 0.976 40 Y HN 0.049 nan 8.280 nan 0.000 0.505 41 S N -0.474 115.072 115.700 -0.256 0.000 2.365 41 S HA -0.265 4.205 4.470 -0.000 0.000 0.225 41 S C 1.808 176.175 174.600 -0.388 0.000 1.039 41 S CA 1.871 59.866 58.200 -0.342 0.000 1.033 41 S CB -0.812 62.166 63.200 -0.370 0.000 0.887 41 S HN 0.645 nan 8.310 nan 0.000 0.447 42 Y N 1.470 121.499 120.300 -0.451 0.000 2.224 42 Y HA -0.114 4.436 4.550 0.000 0.000 0.289 42 Y C 2.680 178.164 175.900 -0.692 0.000 1.146 42 Y CA 0.604 58.302 58.100 -0.669 0.000 1.182 42 Y CB -0.551 37.128 38.460 -1.302 0.000 0.983 42 Y HN 0.277 nan 8.280 nan 0.000 0.524 43 A N -0.343 122.110 122.820 -0.611 0.000 1.908 43 A HA -0.254 4.065 4.320 -0.000 0.000 0.218 43 A C 1.945 179.440 177.584 -0.148 0.000 1.181 43 A CA 1.728 53.424 52.037 -0.569 0.000 0.627 43 A CB -1.205 17.046 19.000 -1.248 0.000 0.818 43 A HN 0.513 nan 8.150 nan 0.000 0.445 44 Y N 0.682 120.795 120.300 -0.312 0.000 2.114 44 Y HA -0.169 4.381 4.550 -0.000 0.000 0.284 44 Y C 2.200 178.193 175.900 0.154 0.000 1.143 44 Y CA 1.552 59.629 58.100 -0.037 0.000 1.135 44 Y CB -0.593 37.739 38.460 -0.213 0.000 0.980 44 Y HN 0.361 nan 8.280 nan 0.000 0.499 45 D N -0.664 119.872 120.400 0.227 0.000 2.116 45 D HA -0.229 4.411 4.640 -0.000 0.000 0.193 45 D C 2.223 178.750 176.300 0.378 0.000 0.998 45 D CA 1.613 55.772 54.000 0.264 0.000 0.836 45 D CB -0.646 40.356 40.800 0.337 0.000 0.951 45 D HN 0.383 nan 8.370 nan 0.000 0.449 46 F N -1.041 118.991 119.950 0.137 0.000 2.407 46 F HA -0.096 4.431 4.527 -0.000 0.000 0.299 46 F C 2.177 178.082 175.800 0.175 0.000 1.097 46 F CA 0.073 58.169 58.000 0.160 0.000 1.422 46 F CB -0.097 39.046 39.000 0.239 0.000 1.067 46 F HN 0.024 nan 8.300 nan 0.000 0.539 47 Y N 1.376 121.838 120.300 0.270 0.000 2.109 47 Y HA -0.262 4.288 4.550 -0.000 0.000 0.281 47 Y C 2.378 178.304 175.900 0.044 0.000 1.113 47 Y CA 1.455 59.657 58.100 0.170 0.000 1.098 47 Y CB -0.415 38.175 38.460 0.217 0.000 0.996 47 Y HN -0.125 nan 8.280 nan 0.000 0.485 48 N N 0.934 119.547 118.700 -0.146 0.000 2.037 48 N HA -0.220 4.520 4.740 -0.000 0.000 0.196 48 N C 1.214 176.626 175.510 -0.163 0.000 1.034 48 N CA 1.919 54.818 53.050 -0.251 0.000 0.861 48 N CB -0.577 37.795 38.487 -0.192 0.000 1.039 48 N HN 0.336 nan 8.380 nan 0.000 0.427 49 K N 0.476 120.831 120.400 -0.076 0.000 2.699 49 K HA 0.070 4.390 4.320 -0.000 0.000 0.205 49 K C 1.052 177.599 176.600 -0.088 0.000 1.008 49 K CA 0.410 56.650 56.287 -0.079 0.000 1.100 49 K CB -0.426 32.025 32.500 -0.081 0.000 0.878 49 K HN 0.380 nan 8.250 nan 0.000 0.496 50 G N 1.324 110.066 108.800 -0.098 0.000 2.302 50 G HA2 -0.375 3.585 3.960 -0.000 0.000 0.263 50 G HA3 -0.375 3.585 3.960 -0.000 0.000 0.263 50 G C 0.179 175.058 174.900 -0.034 0.000 0.995 50 G CA 0.062 45.112 45.100 -0.083 0.000 0.622 50 G HN 0.409 nan 8.290 nan 0.000 0.538 51 R N 0.847 121.334 120.500 -0.022 0.000 2.612 51 R HA 0.331 4.671 4.340 -0.000 0.000 0.273 51 R C 1.460 177.827 176.300 0.111 0.000 1.376 51 R CA -0.601 55.499 56.100 0.000 0.000 1.171 51 R CB 0.040 30.275 30.300 -0.108 0.000 1.151 51 R HN 0.223 nan 8.270 nan 0.000 0.560 52 I N 1.745 122.373 120.570 0.096 0.000 2.133 52 I HA -0.229 3.941 4.170 -0.000 0.000 0.238 52 I C 1.814 178.005 176.117 0.123 0.000 1.074 52 I CA 1.565 62.952 61.300 0.146 0.000 1.342 52 I CB -0.602 37.457 38.000 0.099 0.000 1.053 52 I HN 0.519 nan 8.210 nan 0.000 0.404 53 E N 0.571 120.806 120.200 0.059 0.000 2.160 53 E HA -0.242 4.108 4.350 -0.000 0.000 0.195 53 E C 1.931 178.543 176.600 0.020 0.000 0.991 53 E CA 1.261 57.674 56.400 0.021 0.000 0.810 53 E CB -0.105 29.594 29.700 -0.001 0.000 0.742 53 E HN 0.593 nan 8.360 nan 0.000 0.466 54 E N 0.507 120.751 120.200 0.074 0.000 2.152 54 E HA -0.096 4.254 4.350 -0.000 0.000 0.192 54 E C 2.012 178.651 176.600 0.064 0.000 0.983 54 E CA 0.828 57.278 56.400 0.083 0.000 0.818 54 E CB -0.034 29.829 29.700 0.271 0.000 0.758 54 E HN 0.232 nan 8.360 nan 0.000 0.467 55 A N 1.559 124.526 122.820 0.246 0.000 2.016 55 A HA -0.170 4.150 4.320 -0.000 0.000 0.217 55 A C 2.046 179.766 177.584 0.226 0.000 1.162 55 A CA 1.049 53.259 52.037 0.287 0.000 0.662 55 A CB -0.317 18.960 19.000 0.462 0.000 0.812 55 A HN 0.256 nan 8.150 nan 0.000 0.450 56 E N 0.182 120.468 120.200 0.143 0.000 2.209 56 E HA -0.137 4.213 4.350 -0.000 0.000 0.196 56 E C 1.579 178.205 176.600 0.042 0.000 0.993 56 E CA 1.459 57.900 56.400 0.069 0.000 0.819 56 E CB -0.102 29.558 29.700 -0.067 0.000 0.745 56 E HN 0.359 nan 8.360 nan 0.000 0.477 57 V N 0.340 120.214 119.914 -0.066 0.000 2.273 57 V HA -0.194 3.926 4.120 -0.000 0.000 0.242 57 V C 1.997 178.051 176.094 -0.065 0.000 1.035 57 V CA 1.591 63.812 62.300 -0.130 0.000 1.013 57 V CB -0.766 30.863 31.823 -0.322 0.000 0.652 57 V HN 0.253 nan 8.190 nan 0.000 0.452 58 F N -0.025 119.852 119.950 -0.122 0.000 2.147 58 F HA -0.206 4.321 4.527 0.000 0.000 0.301 58 F C 2.143 177.871 175.800 -0.120 0.000 1.084 58 F CA 1.571 59.437 58.000 -0.223 0.000 1.268 58 F CB -1.114 37.617 39.000 -0.448 0.000 1.009 58 F HN 0.076 nan 8.300 nan 0.000 0.486 59 F N -0.598 119.466 119.950 0.190 0.000 2.098 59 F HA -0.095 4.432 4.527 -0.000 0.000 0.294 59 F C 2.650 178.510 175.800 0.100 0.000 1.107 59 F CA 1.087 59.158 58.000 0.118 0.000 1.234 59 F CB -0.546 38.489 39.000 0.060 0.000 1.002 59 F HN -0.285 nan 8.300 nan 0.000 0.472 60 R N -0.120 120.548 120.500 0.280 0.000 2.170 60 R HA -0.246 4.094 4.340 -0.000 0.000 0.242 60 R C 2.162 178.561 176.300 0.165 0.000 1.145 60 R CA 1.558 57.773 56.100 0.191 0.000 0.984 60 R CB -0.560 29.820 30.300 0.133 0.000 0.869 60 R HN 0.343 nan 8.270 nan 0.000 0.455 61 F N 0.665 120.638 119.950 0.038 0.000 2.098 61 F HA -0.093 4.434 4.527 -0.000 0.000 0.294 61 F C 1.858 177.666 175.800 0.013 0.000 1.107 61 F CA 1.225 59.227 58.000 0.003 0.000 1.234 61 F CB -0.245 38.779 39.000 0.040 0.000 1.002 61 F HN -0.072 nan 8.300 nan 0.000 0.472 62 L N -0.504 120.815 121.223 0.160 0.000 2.079 62 L HA -0.307 4.033 4.340 -0.000 0.000 0.210 62 L C 2.537 179.355 176.870 -0.085 0.000 1.081 62 L CA 1.324 56.082 54.840 -0.137 0.000 0.752 62 L CB -0.907 40.834 42.059 -0.530 0.000 0.896 62 L HN 0.318 nan 8.230 nan 0.000 0.433 63 C N -0.488 118.843 119.300 0.052 0.000 2.457 63 C HA -0.086 4.374 4.460 -0.000 0.000 0.278 63 C C 2.694 177.764 174.990 0.134 0.000 1.309 63 C CA 0.097 59.197 59.018 0.137 0.000 1.735 63 C CB -0.603 27.242 27.740 0.175 0.000 1.992 63 C HN 0.431 nan 8.230 nan 0.000 0.493 64 I N -0.377 120.173 120.570 -0.033 0.000 2.208 64 I HA -0.242 3.928 4.170 -0.000 0.000 0.245 64 I C 2.381 178.351 176.117 -0.244 0.000 1.097 64 I CA 1.878 63.064 61.300 -0.190 0.000 1.363 64 I CB -0.415 37.366 38.000 -0.365 0.000 1.051 64 I HN 0.318 nan 8.210 nan 0.000 0.413 65 Y N 0.506 120.683 120.300 -0.206 0.000 2.144 65 Y HA -0.133 4.417 4.550 0.000 0.000 0.272 65 Y C 1.432 177.331 175.900 -0.002 0.000 1.092 65 Y CA 0.999 59.011 58.100 -0.147 0.000 1.080 65 Y CB -0.436 37.894 38.460 -0.217 0.000 1.003 65 Y HN 0.014 nan 8.280 nan 0.000 0.477 66 D N -0.264 120.293 120.400 0.260 0.000 2.518 66 D HA 0.032 4.672 4.640 -0.000 0.000 0.230 66 D C 0.410 176.849 176.300 0.231 0.000 1.138 66 D CA -0.255 53.904 54.000 0.265 0.000 0.964 66 D CB -0.506 40.490 40.800 0.327 0.000 1.011 66 D HN 0.127 nan 8.370 nan 0.000 0.517 67 F N 2.090 121.990 119.950 -0.084 0.000 2.502 67 F HA -0.000 4.527 4.527 -0.000 0.000 0.298 67 F C 0.442 176.040 175.800 -0.337 0.000 1.111 67 F CA 0.794 58.639 58.000 -0.259 0.000 1.445 67 F CB 0.083 38.795 39.000 -0.480 0.000 1.081 67 F HN 0.306 nan 8.300 nan 0.000 0.558 68 Y N -0.289 120.086 120.300 0.126 0.000 2.645 68 Y HA 0.173 4.723 4.550 0.000 0.000 0.307 68 Y C 0.397 176.248 175.900 -0.081 0.000 1.151 68 Y CA -0.631 57.481 58.100 0.021 0.000 1.291 68 Y CB -0.665 37.843 38.460 0.081 0.000 1.135 68 Y HN -0.103 nan 8.280 nan 0.000 0.523 69 N N 0.669 119.326 118.700 -0.071 0.000 2.439 69 N HA 0.090 4.830 4.740 -0.000 0.000 0.249 69 N C 0.926 176.289 175.510 -0.245 0.000 1.003 69 N CA 0.117 53.031 53.050 -0.227 0.000 0.942 69 N CB 1.532 39.706 38.487 -0.522 0.000 1.115 69 N HN 0.076 nan 8.380 nan 0.000 0.505 70 V N 2.984 122.785 119.914 -0.188 0.000 2.332 70 V HA -0.231 3.889 4.120 -0.000 0.000 0.248 70 V C 1.645 177.657 176.094 -0.137 0.000 1.055 70 V CA 1.573 63.796 62.300 -0.129 0.000 1.038 70 V CB -0.303 31.478 31.823 -0.070 0.000 0.651 70 V HN 0.615 nan 8.190 nan 0.000 0.450 71 D N -0.821 119.432 120.400 -0.244 0.000 2.117 71 D HA -0.172 4.468 4.640 -0.000 0.000 0.197 71 D C 2.130 178.427 176.300 -0.005 0.000 0.987 71 D CA 1.712 55.590 54.000 -0.204 0.000 0.829 71 D CB -0.232 40.284 40.800 -0.473 0.000 0.961 71 D HN 0.630 nan 8.370 nan 0.000 0.460 72 Y N 0.529 120.797 120.300 -0.054 0.000 2.220 72 Y HA -0.100 4.450 4.550 0.000 0.000 0.291 72 Y C 2.613 178.472 175.900 -0.068 0.000 1.129 72 Y CA -0.143 58.002 58.100 0.074 0.000 1.161 72 Y CB 0.020 38.514 38.460 0.057 0.000 0.997 72 Y HN -0.083 nan 8.280 nan 0.000 0.522 73 I N -0.234 120.309 120.570 -0.045 0.000 2.226 73 I HA -0.301 3.869 4.170 -0.000 0.000 0.245 73 I C 2.229 178.236 176.117 -0.183 0.000 1.100 73 I CA 1.455 62.642 61.300 -0.187 0.000 1.374 73 I CB -0.785 37.047 38.000 -0.281 0.000 1.057 73 I HN 0.379 nan 8.210 nan 0.000 0.413 74 M N 0.619 120.156 119.600 -0.106 0.000 2.117 74 M HA -0.119 4.361 4.480 -0.000 0.000 0.262 74 M C 2.408 178.571 176.300 -0.228 0.000 1.065 74 M CA 1.733 56.995 55.300 -0.064 0.000 1.114 74 M CB -1.795 30.847 32.600 0.069 0.000 1.361 74 M HN 0.282 nan 8.290 nan 0.000 0.408 75 G N 0.538 109.125 108.800 -0.354 0.000 2.480 75 G HA2 -0.232 3.728 3.960 -0.000 0.000 0.216 75 G HA3 -0.232 3.728 3.960 -0.000 0.000 0.216 75 G C 1.495 175.698 174.900 -1.163 0.000 1.200 75 G CA 0.806 45.273 45.100 -1.055 0.000 0.782 75 G HN 0.363 nan 8.290 nan 0.000 0.554 76 L N 1.616 122.382 121.223 -0.762 0.000 2.012 76 L HA 0.034 4.374 4.340 -0.000 0.000 0.210 76 L C 3.158 179.885 176.870 -0.240 0.000 1.073 76 L CA 2.235 56.852 54.840 -0.372 0.000 0.748 76 L CB -1.098 40.935 42.059 -0.045 0.000 0.891 76 L HN 0.291 nan 8.230 nan 0.000 0.431 77 A N -0.688 121.958 122.820 -0.290 0.000 1.908 77 A HA -0.158 4.162 4.320 -0.000 0.000 0.218 77 A C 2.440 179.831 177.584 -0.322 0.000 1.181 77 A CA 1.989 53.782 52.037 -0.407 0.000 0.627 77 A CB -1.157 17.217 19.000 -1.043 0.000 0.818 77 A HN 0.566 nan 8.150 nan 0.000 0.445 78 A N -0.404 122.237 122.820 -0.299 0.000 2.024 78 A HA -0.076 4.244 4.320 -0.000 0.000 0.220 78 A C 2.095 179.621 177.584 -0.096 0.000 1.164 78 A CA 1.545 53.501 52.037 -0.136 0.000 0.643 78 A CB -0.515 18.350 19.000 -0.225 0.000 0.806 78 A HN 0.535 nan 8.150 nan 0.000 0.451 79 I N -2.472 117.968 120.570 -0.218 0.000 2.277 79 I HA -0.185 3.985 4.170 -0.000 0.000 0.243 79 I C 2.175 178.202 176.117 -0.150 0.000 1.094 79 I CA 1.076 62.283 61.300 -0.156 0.000 1.393 79 I CB -0.414 37.446 38.000 -0.234 0.000 1.078 79 I HN 0.387 nan 8.210 nan 0.000 0.417 80 Y N 0.831 121.068 120.300 -0.106 0.000 2.384 80 Y HA -0.277 4.273 4.550 -0.000 0.000 0.289 80 Y C 2.743 178.550 175.900 -0.154 0.000 1.152 80 Y CA 1.255 59.284 58.100 -0.119 0.000 1.258 80 Y CB -0.172 38.213 38.460 -0.126 0.000 0.979 80 Y HN 0.270 nan 8.280 nan 0.000 0.549 81 Q N 0.256 120.089 119.800 0.056 0.000 2.163 81 Q HA -0.107 4.233 4.340 -0.000 0.000 0.198 81 Q C 2.037 178.055 176.000 0.031 0.000 0.954 81 Q CA 1.082 56.934 55.803 0.082 0.000 0.851 81 Q CB -0.015 28.877 28.738 0.257 0.000 0.928 81 Q HN 0.541 nan 8.270 nan 0.000 0.459 82 I N 0.578 121.185 120.570 0.061 0.000 2.315 82 I HA -0.232 3.938 4.170 -0.000 0.000 0.248 82 I C 1.820 177.925 176.117 -0.019 0.000 1.117 82 I CA 1.073 62.414 61.300 0.068 0.000 1.404 82 I CB -0.217 37.855 38.000 0.120 0.000 1.071 82 I HN 0.052 nan 8.210 nan 0.000 0.419 83 K N 1.056 121.416 120.400 -0.066 0.000 2.555 83 K HA -0.052 4.268 4.320 -0.000 0.000 0.193 83 K C 0.059 176.549 176.600 -0.183 0.000 1.032 83 K CA 0.369 56.604 56.287 -0.087 0.000 1.004 83 K CB -0.023 32.433 32.500 -0.075 0.000 0.804 83 K HN 0.278 nan 8.250 nan 0.000 0.496 84 E N -0.027 119.936 120.200 -0.395 0.000 3.070 84 E HA -0.240 4.110 4.350 -0.000 0.000 0.285 84 E C -0.807 175.288 176.600 -0.841 0.000 0.972 84 E CA 0.493 56.374 56.400 -0.865 0.000 0.915 84 E CB -1.364 28.158 29.700 -0.296 0.000 1.466 84 E HN 0.465 nan 8.360 nan 0.000 0.432 85 Q N -0.302 119.190 119.800 -0.514 0.000 3.091 85 Q HA 0.244 4.584 4.340 -0.000 0.000 0.301 85 Q C 0.591 176.486 176.000 -0.176 0.000 1.337 85 Q CA -0.325 55.342 55.803 -0.228 0.000 1.083 85 Q CB -0.041 28.698 28.738 0.000 0.000 1.477 85 Q HN 0.253 nan 8.270 nan 0.000 0.537 86 F N 0.216 120.204 119.950 0.064 0.000 2.186 86 F HA -0.243 4.284 4.527 -0.000 0.000 0.299 86 F C 2.475 178.294 175.800 0.032 0.000 1.090 86 F CA 0.811 58.849 58.000 0.063 0.000 1.307 86 F CB 0.162 39.198 39.000 0.060 0.000 1.019 86 F HN 0.385 nan 8.300 nan 0.000 0.489 87 Q N 0.995 120.898 119.800 0.171 0.000 2.061 87 Q HA -0.230 4.110 4.340 -0.000 0.000 0.204 87 Q C 2.020 178.022 176.000 0.004 0.000 0.984 87 Q CA 1.925 57.776 55.803 0.081 0.000 0.846 87 Q CB -0.459 28.307 28.738 0.046 0.000 0.902 87 Q HN 0.480 nan 8.270 nan 0.000 0.421 88 Q N -0.742 119.006 119.800 -0.086 0.000 2.079 88 Q HA -0.075 4.265 4.340 -0.000 0.000 0.200 88 Q C 2.090 177.954 176.000 -0.227 0.000 0.974 88 Q CA 1.280 56.934 55.803 -0.248 0.000 0.840 88 Q CB -0.319 28.089 28.738 -0.550 0.000 0.898 88 Q HN 0.490 nan 8.270 nan 0.000 0.430 89 A N 1.433 124.187 122.820 -0.110 0.000 1.940 89 A HA -0.154 4.166 4.320 -0.000 0.000 0.219 89 A C 2.323 179.882 177.584 -0.042 0.000 1.176 89 A CA 1.723 53.718 52.037 -0.071 0.000 0.631 89 A CB -0.705 18.351 19.000 0.093 0.000 0.814 89 A HN 0.401 nan 8.150 nan 0.000 0.446 90 A N -0.077 122.817 122.820 0.123 0.000 1.930 90 A HA -0.121 4.199 4.320 -0.000 0.000 0.217 90 A C 1.684 179.342 177.584 0.123 0.000 1.175 90 A CA 1.638 53.799 52.037 0.205 0.000 0.627 90 A CB -0.429 18.662 19.000 0.152 0.000 0.815 90 A HN 0.479 nan 8.150 nan 0.000 0.443 91 D N -0.002 120.420 120.400 0.038 0.000 2.224 91 D HA -0.061 4.579 4.640 -0.000 0.000 0.205 91 D C 1.888 178.210 176.300 0.036 0.000 0.965 91 D CA 0.680 54.700 54.000 0.032 0.000 0.852 91 D CB -0.198 40.600 40.800 -0.004 0.000 0.947 91 D HN 0.438 nan 8.370 nan 0.000 0.494 92 L N -0.250 120.954 121.223 -0.032 0.000 2.072 92 L HA -0.162 4.178 4.340 -0.000 0.000 0.205 92 L C 2.353 179.205 176.870 -0.031 0.000 1.079 92 L CA 0.796 55.593 54.840 -0.071 0.000 0.752 92 L CB -0.311 41.635 42.059 -0.189 0.000 0.906 92 L HN -0.012 nan 8.230 nan 0.000 0.436 93 Y N 0.039 120.364 120.300 0.042 0.000 2.207 93 Y HA -0.269 4.281 4.550 -0.000 0.000 0.287 93 Y C 2.609 178.564 175.900 0.092 0.000 1.156 93 Y CA 0.862 58.999 58.100 0.062 0.000 1.182 93 Y CB -1.011 37.487 38.460 0.063 0.000 0.979 93 Y HN 0.165 nan 8.280 nan 0.000 0.521 94 A N -0.435 122.530 122.820 0.241 0.000 1.892 94 A HA -0.204 4.116 4.320 -0.000 0.000 0.218 94 A C 2.470 180.164 177.584 0.183 0.000 1.188 94 A CA 2.380 54.538 52.037 0.201 0.000 0.631 94 A CB -1.224 17.858 19.000 0.136 0.000 0.822 94 A HN 0.254 nan 8.150 nan 0.000 0.447 95 V N -0.493 119.503 119.914 0.137 0.000 2.379 95 V HA -0.146 3.974 4.120 -0.000 0.000 0.245 95 V C 3.010 179.149 176.094 0.076 0.000 1.044 95 V CA 1.642 64.006 62.300 0.106 0.000 1.036 95 V CB -1.144 30.751 31.823 0.120 0.000 0.664 95 V HN 0.620 nan 8.190 nan 0.000 0.453 96 A N -0.711 122.164 122.820 0.092 0.000 2.024 96 A HA -0.246 4.074 4.320 -0.000 0.000 0.220 96 A C 2.128 179.800 177.584 0.148 0.000 1.164 96 A CA 2.091 54.183 52.037 0.093 0.000 0.643 96 A CB -0.634 18.458 19.000 0.154 0.000 0.806 96 A HN 0.615 nan 8.150 nan 0.000 0.451 97 F N -0.054 119.901 119.950 0.010 0.000 2.317 97 F HA 0.222 4.749 4.527 -0.000 0.000 0.293 97 F C 2.403 178.157 175.800 -0.075 0.000 1.085 97 F CA 0.843 58.808 58.000 -0.059 0.000 1.390 97 F CB -0.012 38.938 39.000 -0.083 0.000 1.077 97 F HN 0.240 nan 8.300 nan 0.000 0.517 98 A N 1.016 123.692 122.820 -0.241 0.000 1.933 98 A HA -0.128 4.192 4.320 -0.000 0.000 0.218 98 A C 2.017 179.471 177.584 -0.216 0.000 1.175 98 A CA 1.621 53.478 52.037 -0.301 0.000 0.628 98 A CB -1.140 17.795 19.000 -0.108 0.000 0.814 98 A HN 0.511 nan 8.150 nan 0.000 0.444 99 L N -0.352 120.807 121.223 -0.106 0.000 2.552 99 L HA 0.077 4.417 4.340 -0.000 0.000 0.227 99 L C 1.516 178.323 176.870 -0.105 0.000 1.146 99 L CA 0.052 54.847 54.840 -0.074 0.000 0.858 99 L CB -0.492 41.559 42.059 -0.013 0.000 0.969 99 L HN 0.402 nan 8.230 nan 0.000 0.451 100 G N 1.847 110.554 108.800 -0.156 0.000 2.439 100 G HA2 0.101 4.061 3.960 -0.000 0.000 0.298 100 G HA3 0.101 4.061 3.960 -0.000 0.000 0.298 100 G C 0.450 175.240 174.900 -0.183 0.000 1.044 100 G CA -0.502 44.532 45.100 -0.110 0.000 1.168 100 G HN 0.356 nan 8.290 nan 0.000 0.433 101 K N 2.644 122.988 120.400 -0.093 0.000 2.307 101 K HA -0.022 4.298 4.320 -0.000 0.000 0.219 101 K C -0.032 176.556 176.600 -0.021 0.000 1.220 101 K CA -0.406 55.839 56.287 -0.070 0.000 1.208 101 K CB -0.384 32.095 32.500 -0.035 0.000 1.270 101 K HN 0.337 nan 8.250 nan 0.000 0.225 102 N N 1.456 120.125 118.700 -0.052 0.000 2.740 102 N HA -0.161 4.579 4.740 -0.000 0.000 0.248 102 N C -1.280 174.322 175.510 0.153 0.000 1.062 102 N CA 1.304 54.403 53.050 0.081 0.000 0.704 102 N CB -0.914 37.679 38.487 0.178 0.000 0.968 102 N HN 0.748 nan 8.380 nan 0.000 0.547 103 D N -0.411 120.052 120.400 0.104 0.000 2.329 103 D HA 0.228 4.868 4.640 -0.000 0.000 0.232 103 D C 0.320 176.663 176.300 0.071 0.000 1.088 103 D CA -0.308 53.775 54.000 0.139 0.000 0.835 103 D CB 0.244 41.112 40.800 0.115 0.000 1.078 103 D HN 0.216 nan 8.370 nan 0.000 0.495 104 Y N 1.879 122.222 120.300 0.071 0.000 2.457 104 Y HA 0.034 4.584 4.550 -0.000 0.000 0.263 104 Y C 2.273 178.103 175.900 -0.117 0.000 1.164 104 Y CA 0.040 58.077 58.100 -0.105 0.000 1.274 104 Y CB 0.535 38.941 38.460 -0.089 0.000 1.097 104 Y HN 0.358 nan 8.280 nan 0.000 0.523 105 T N 1.196 115.789 114.554 0.065 0.000 2.635 105 T HA -0.181 4.169 4.350 -0.000 0.000 0.267 105 T C -0.489 174.201 174.700 -0.017 0.000 1.040 105 T CA 1.793 63.910 62.100 0.028 0.000 1.156 105 T CB -1.231 67.704 68.868 0.111 0.000 0.863 105 T HN 0.193 nan 8.240 nan 0.000 0.430 106 P HA -0.029 nan 4.420 nan 0.000 0.216 106 P C 1.585 178.740 177.300 -0.241 0.000 1.150 106 P CA 0.625 63.709 63.100 -0.026 0.000 0.843 106 P CB -0.219 31.584 31.700 0.171 0.000 0.787 107 V N -1.248 118.471 119.914 -0.324 0.000 2.548 107 V HA -0.204 3.916 4.120 -0.000 0.000 0.249 107 V C 2.127 178.046 176.094 -0.292 0.000 1.055 107 V CA 1.392 63.474 62.300 -0.364 0.000 1.065 107 V CB -1.258 30.289 31.823 -0.460 0.000 0.681 107 V HN 0.040 nan 8.190 nan 0.000 0.462 108 F N 0.741 120.469 119.950 -0.370 0.000 2.069 108 F HA -0.254 4.273 4.527 0.000 0.000 0.298 108 F C 2.644 178.151 175.800 -0.488 0.000 1.113 108 F CA 2.151 59.914 58.000 -0.394 0.000 1.214 108 F CB -0.316 38.445 39.000 -0.398 0.000 0.978 108 F HN 0.258 nan 8.300 nan 0.000 0.474 109 H N -0.516 118.231 119.070 -0.537 0.000 2.389 109 H HA -0.096 4.460 4.556 -0.000 0.000 0.299 109 H C 2.203 177.172 175.328 -0.598 0.000 1.081 109 H CA 1.819 57.440 56.048 -0.712 0.000 1.345 109 H CB -1.182 28.021 29.762 -0.932 0.000 1.393 109 H HN 0.276 nan 8.280 nan 0.000 0.520 110 T N 0.123 114.418 114.554 -0.432 0.000 2.897 110 T HA -0.125 4.225 4.350 -0.000 0.000 0.271 110 T C 2.247 176.745 174.700 -0.336 0.000 1.084 110 T CA 1.033 63.002 62.100 -0.218 0.000 1.123 110 T CB -0.481 68.304 68.868 -0.139 0.000 0.865 110 T HN 0.558 nan 8.240 nan 0.000 0.496 111 G N 0.749 109.182 108.800 -0.611 0.000 2.394 111 G HA2 -0.151 3.809 3.960 -0.000 0.000 0.214 111 G HA3 -0.151 3.809 3.960 -0.000 0.000 0.214 111 G C 1.471 176.023 174.900 -0.579 0.000 1.176 111 G CA 0.316 44.847 45.100 -0.949 0.000 0.786 111 G HN 0.431 nan 8.290 nan 0.000 0.533 112 Q N -0.576 118.923 119.800 -0.503 0.000 2.096 112 Q HA -0.138 4.202 4.340 -0.000 0.000 0.204 112 Q C 2.764 178.667 176.000 -0.161 0.000 0.982 112 Q CA 1.554 57.213 55.803 -0.239 0.000 0.850 112 Q CB -0.319 28.277 28.738 -0.237 0.000 0.901 112 Q HN 0.526 nan 8.270 nan 0.000 0.422 113 C N 0.425 119.652 119.300 -0.123 0.000 2.442 113 C HA -0.129 4.331 4.460 -0.000 0.000 0.279 113 C C 2.488 177.391 174.990 -0.145 0.000 1.237 113 C CA 0.493 59.473 59.018 -0.063 0.000 1.722 113 C CB -0.821 27.003 27.740 0.139 0.000 2.056 113 C HN 0.538 nan 8.230 nan 0.000 0.469 114 Q N 0.124 119.852 119.800 -0.121 0.000 2.376 114 Q HA -0.138 4.202 4.340 -0.000 0.000 0.211 114 Q C 2.000 177.940 176.000 -0.101 0.000 0.986 114 Q CA 1.069 56.810 55.803 -0.102 0.000 0.886 114 Q CB -0.472 28.191 28.738 -0.124 0.000 0.927 114 Q HN 0.562 nan 8.270 nan 0.000 0.457 115 L N 0.376 121.531 121.223 -0.113 0.000 2.095 115 L HA -0.073 4.267 4.340 -0.000 0.000 0.204 115 L C 2.129 178.924 176.870 -0.125 0.000 1.080 115 L CA 1.588 56.395 54.840 -0.054 0.000 0.759 115 L CB -0.234 41.856 42.059 0.052 0.000 0.914 115 L HN 0.066 nan 8.230 nan 0.000 0.439 116 R N -0.966 119.358 120.500 -0.293 0.000 2.236 116 R HA 0.061 4.401 4.340 -0.000 0.000 0.208 116 R C 1.577 177.703 176.300 -0.290 0.000 1.036 116 R CA 0.428 56.269 56.100 -0.432 0.000 1.001 116 R CB -0.201 29.449 30.300 -1.084 0.000 0.896 116 R HN 0.308 nan 8.270 nan 0.000 0.464 117 L N 1.689 122.794 121.223 -0.196 0.000 2.693 117 L HA 0.055 4.395 4.340 -0.000 0.000 0.242 117 L C 0.058 176.910 176.870 -0.029 0.000 1.157 117 L CA 0.195 55.006 54.840 -0.048 0.000 0.929 117 L CB -0.331 41.725 42.059 -0.005 0.000 1.103 117 L HN 0.099 nan 8.230 nan 0.000 0.430 118 K N 0.166 120.538 120.400 -0.046 0.000 3.177 118 K HA -0.223 4.097 4.320 -0.000 0.000 0.266 118 K C 0.352 176.947 176.600 -0.009 0.000 0.937 118 K CA 0.699 56.974 56.287 -0.020 0.000 0.702 118 K CB -1.548 30.948 32.500 -0.007 0.000 1.365 118 K HN 0.411 nan 8.250 nan 0.000 0.466 119 A N 0.506 123.317 122.820 -0.015 0.000 3.248 119 A HA 0.321 4.641 4.320 -0.000 0.000 0.315 119 A C -1.187 176.391 177.584 -0.009 0.000 0.974 119 A CA -0.914 51.117 52.037 -0.009 0.000 0.939 119 A CB 0.445 19.439 19.000 -0.011 0.000 1.061 119 A HN 0.025 nan 8.150 nan 0.000 0.481 120 P HA -0.146 nan 4.420 nan 0.000 0.226 120 P C 1.263 178.581 177.300 0.029 0.000 1.146 120 P CA 0.522 63.639 63.100 0.029 0.000 0.773 120 P CB 0.264 31.987 31.700 0.039 0.000 0.772 121 L N 0.272 121.503 121.223 0.014 0.000 2.072 121 L HA -0.046 4.293 4.340 -0.000 0.000 0.205 121 L C 2.333 179.201 176.870 -0.004 0.000 1.079 121 L CA 1.851 56.699 54.840 0.012 0.000 0.752 121 L CB -1.184 40.881 42.059 0.010 0.000 0.906 121 L HN 0.048 nan 8.230 nan 0.000 0.436 122 K N -0.463 119.924 120.400 -0.022 0.000 2.148 122 K HA -0.071 4.249 4.320 -0.000 0.000 0.204 122 K C 2.110 178.646 176.600 -0.106 0.000 1.050 122 K CA 1.169 57.426 56.287 -0.050 0.000 0.942 122 K CB -0.056 32.415 32.500 -0.048 0.000 0.724 122 K HN 0.233 nan 8.250 nan 0.000 0.446 123 A N 2.072 124.831 122.820 -0.101 0.000 1.873 123 A HA -0.194 4.126 4.320 -0.000 0.000 0.215 123 A C 2.087 179.579 177.584 -0.153 0.000 1.186 123 A CA 1.517 53.438 52.037 -0.194 0.000 0.616 123 A CB -0.373 18.606 19.000 -0.035 0.000 0.823 123 A HN 0.180 nan 8.150 nan 0.000 0.442 124 K N -0.393 120.044 120.400 0.061 0.000 2.063 124 K HA -0.204 4.116 4.320 -0.000 0.000 0.208 124 K C 2.004 178.653 176.600 0.082 0.000 1.048 124 K CA 1.776 58.161 56.287 0.163 0.000 0.928 124 K CB -0.166 32.402 32.500 0.114 0.000 0.713 124 K HN 0.624 nan 8.250 nan 0.000 0.442 125 E N -0.267 119.931 120.200 -0.003 0.000 2.110 125 E HA -0.189 4.161 4.350 -0.000 0.000 0.193 125 E C 2.089 178.653 176.600 -0.060 0.000 0.988 125 E CA 1.139 57.531 56.400 -0.013 0.000 0.804 125 E CB 0.013 29.703 29.700 -0.017 0.000 0.745 125 E HN 0.425 nan 8.360 nan 0.000 0.458 126 C N -0.030 119.152 119.300 -0.197 0.000 2.436 126 C HA -0.126 4.334 4.460 -0.000 0.000 0.277 126 C C 2.307 177.159 174.990 -0.231 0.000 1.241 126 C CA 0.550 59.388 59.018 -0.300 0.000 1.721 126 C CB -1.137 26.274 27.740 -0.548 0.000 2.043 126 C HN 0.406 nan 8.230 nan 0.000 0.472 127 F N 1.076 121.007 119.950 -0.033 0.000 2.075 127 F HA -0.166 4.361 4.527 -0.000 0.000 0.297 127 F C 2.505 178.311 175.800 0.011 0.000 1.113 127 F CA 1.687 59.694 58.000 0.011 0.000 1.218 127 F CB -0.748 38.273 39.000 0.034 0.000 0.984 127 F HN 0.259 nan 8.300 nan 0.000 0.472 128 E N 0.253 120.567 120.200 0.191 0.000 2.130 128 E HA -0.261 4.089 4.350 -0.000 0.000 0.196 128 E C 2.030 178.663 176.600 0.056 0.000 0.998 128 E CA 1.214 57.673 56.400 0.099 0.000 0.806 128 E CB -0.295 29.450 29.700 0.075 0.000 0.738 128 E HN 0.249 nan 8.360 nan 0.000 0.459 129 L N -0.051 121.204 121.223 0.053 0.000 2.109 129 L HA -0.127 4.213 4.340 -0.000 0.000 0.207 129 L C 2.108 178.958 176.870 -0.032 0.000 1.086 129 L CA 1.124 56.003 54.840 0.065 0.000 0.760 129 L CB -0.087 42.015 42.059 0.072 0.000 0.910 129 L HN -0.027 nan 8.230 nan 0.000 0.437 130 V N -0.392 119.503 119.914 -0.032 0.000 2.343 130 V HA -0.295 3.825 4.120 -0.000 0.000 0.247 130 V C 2.428 178.434 176.094 -0.146 0.000 1.051 130 V CA 2.055 64.289 62.300 -0.111 0.000 1.036 130 V CB -0.433 31.426 31.823 0.060 0.000 0.654 130 V HN 0.381 nan 8.190 nan 0.000 0.451 131 I N -0.287 120.251 120.570 -0.054 0.000 2.361 131 I HA -0.293 3.877 4.170 -0.000 0.000 0.251 131 I C 2.586 178.629 176.117 -0.123 0.000 1.133 131 I CA 1.755 63.017 61.300 -0.063 0.000 1.413 131 I CB -0.199 37.792 38.000 -0.014 0.000 1.073 131 I HN 0.399 nan 8.210 nan 0.000 0.424 132 Q N -0.282 119.424 119.800 -0.157 0.000 2.269 132 Q HA -0.143 4.197 4.340 -0.000 0.000 0.201 132 Q C 1.394 177.109 176.000 -0.476 0.000 0.946 132 Q CA 1.281 56.917 55.803 -0.279 0.000 0.877 132 Q CB 0.257 28.833 28.738 -0.270 0.000 0.963 132 Q HN 0.598 nan 8.270 nan 0.000 0.472 133 H N -1.630 117.233 119.070 -0.345 0.000 3.241 133 H HA 0.284 4.840 4.556 -0.000 0.000 0.260 133 H C -0.185 174.881 175.328 -0.437 0.000 1.084 133 H CA 0.004 55.808 56.048 -0.407 0.000 1.203 133 H CB 1.133 30.573 29.762 -0.536 0.000 1.524 133 H HN -0.034 nan 8.280 nan 0.000 0.521 134 S N 0.130 115.611 115.700 -0.364 0.000 2.584 134 S HA 0.109 4.579 4.470 -0.000 0.000 0.273 134 S C 0.770 175.345 174.600 -0.042 0.000 1.311 134 S CA -0.393 57.715 58.200 -0.154 0.000 1.034 134 S CB 0.528 63.660 63.200 -0.113 0.000 0.939 134 S HN 0.474 nan 8.310 nan 0.000 0.513 135 N N 1.416 120.134 118.700 0.030 0.000 2.184 135 N HA 0.129 4.869 4.740 -0.000 0.000 0.206 135 N C -0.949 174.571 175.510 0.017 0.000 1.151 135 N CA -0.155 52.908 53.050 0.023 0.000 0.878 135 N CB 0.378 38.893 38.487 0.046 0.000 1.014 135 N HN 0.510 nan 8.380 nan 0.000 0.512 136 D N 1.243 121.653 120.400 0.017 0.000 2.383 136 D HA -0.024 4.616 4.640 -0.000 0.000 0.245 136 D C 0.917 177.200 176.300 -0.028 0.000 1.263 136 D CA 0.214 54.214 54.000 0.000 0.000 0.936 136 D CB 0.941 41.741 40.800 0.000 0.000 1.053 136 D HN 0.082 nan 8.370 nan 0.000 0.507 137 E N 3.719 123.906 120.200 -0.023 0.000 2.110 137 E HA -0.202 4.148 4.350 -0.000 0.000 0.193 137 E C 1.709 178.282 176.600 -0.045 0.000 0.988 137 E CA 1.255 57.636 56.400 -0.031 0.000 0.804 137 E CB 0.074 29.761 29.700 -0.021 0.000 0.745 137 E HN 0.482 nan 8.360 nan 0.000 0.458 138 K N -0.175 120.198 120.400 -0.045 0.000 2.057 138 K HA -0.157 4.163 4.320 -0.000 0.000 0.207 138 K C 2.127 178.660 176.600 -0.112 0.000 1.049 138 K CA 1.319 57.571 56.287 -0.060 0.000 0.931 138 K CB -0.257 32.218 32.500 -0.042 0.000 0.714 138 K HN 0.243 nan 8.250 nan 0.000 0.440 139 L N 1.795 122.936 121.223 -0.137 0.000 2.056 139 L HA -0.099 4.241 4.340 -0.000 0.000 0.207 139 L C 2.032 178.769 176.870 -0.222 0.000 1.078 139 L CA 1.720 56.410 54.840 -0.250 0.000 0.749 139 L CB -0.283 41.650 42.059 -0.211 0.000 0.901 139 L HN 0.071 nan 8.230 nan 0.000 0.433 140 K N -0.418 119.908 120.400 -0.123 0.000 2.103 140 K HA -0.151 4.169 4.320 -0.000 0.000 0.207 140 K C 2.073 178.630 176.600 -0.072 0.000 1.048 140 K CA 1.830 58.067 56.287 -0.084 0.000 0.930 140 K CB -0.281 32.180 32.500 -0.065 0.000 0.716 140 K HN 0.403 nan 8.250 nan 0.000 0.444 141 I N 1.142 121.665 120.570 -0.078 0.000 2.179 141 I HA -0.312 3.858 4.170 -0.000 0.000 0.242 141 I C 2.187 178.269 176.117 -0.057 0.000 1.088 141 I CA 1.368 62.633 61.300 -0.058 0.000 1.357 141 I CB -0.210 37.760 38.000 -0.050 0.000 1.051 141 I HN 0.135 nan 8.210 nan 0.000 0.409 142 K N 0.958 121.288 120.400 -0.117 0.000 2.009 142 K HA -0.203 4.117 4.320 -0.000 0.000 0.210 142 K C 2.278 178.898 176.600 0.033 0.000 1.049 142 K CA 1.767 57.996 56.287 -0.096 0.000 0.929 142 K CB -0.367 31.883 32.500 -0.416 0.000 0.714 142 K HN 0.318 nan 8.250 nan 0.000 0.440 143 A N 1.181 123.980 122.820 -0.035 0.000 1.902 143 A HA -0.259 4.061 4.320 -0.000 0.000 0.217 143 A C 2.165 179.773 177.584 0.039 0.000 1.181 143 A CA 1.813 53.947 52.037 0.161 0.000 0.623 143 A CB -0.499 18.629 19.000 0.214 0.000 0.818 143 A HN 0.290 nan 8.150 nan 0.000 0.443 144 Q N 0.094 119.902 119.800 0.013 0.000 2.049 144 Q HA -0.070 4.270 4.340 -0.000 0.000 0.198 144 Q C 2.179 178.164 176.000 -0.026 0.000 0.971 144 Q CA 2.181 57.981 55.803 -0.005 0.000 0.833 144 Q CB -0.567 28.164 28.738 -0.012 0.000 0.896 144 Q HN 0.497 nan 8.270 nan 0.000 0.434 145 S N -0.474 115.217 115.700 -0.014 0.000 2.400 145 S HA -0.157 4.313 4.470 -0.000 0.000 0.232 145 S C 1.480 176.032 174.600 -0.080 0.000 1.025 145 S CA 1.184 59.364 58.200 -0.033 0.000 0.993 145 S CB -0.448 62.743 63.200 -0.015 0.000 0.808 145 S HN 0.451 nan 8.310 nan 0.000 0.478 146 Y N 1.424 121.573 120.300 -0.251 0.000 2.184 146 Y HA 0.024 4.574 4.550 -0.000 0.000 0.290 146 Y C 2.092 177.759 175.900 -0.389 0.000 1.129 146 Y CA 0.894 58.732 58.100 -0.436 0.000 1.144 146 Y CB -0.401 37.463 38.460 -0.993 0.000 0.995 146 Y HN 0.142 nan 8.280 nan 0.000 0.513 147 L N -0.303 120.804 121.223 -0.194 0.000 2.013 147 L HA -0.307 4.033 4.340 -0.000 0.000 0.212 147 L C 1.960 178.801 176.870 -0.049 0.000 1.073 147 L CA 1.609 56.409 54.840 -0.066 0.000 0.753 147 L CB -0.507 41.552 42.059 0.001 0.000 0.890 147 L HN 0.219 nan 8.230 nan 0.000 0.432 148 D N -0.182 120.181 120.400 -0.061 0.000 2.144 148 D HA -0.141 4.499 4.640 -0.000 0.000 0.199 148 D C 2.105 178.363 176.300 -0.071 0.000 0.984 148 D CA 1.482 55.450 54.000 -0.054 0.000 0.834 148 D CB 0.015 40.784 40.800 -0.052 0.000 0.955 148 D HN 0.351 nan 8.370 nan 0.000 0.465 149 A N 0.076 122.826 122.820 -0.115 0.000 2.119 149 A HA 0.034 4.354 4.320 -0.000 0.000 0.216 149 A C 2.226 179.745 177.584 -0.107 0.000 1.152 149 A CA 0.217 52.172 52.037 -0.137 0.000 0.708 149 A CB -0.287 18.571 19.000 -0.237 0.000 0.805 149 A HN 0.152 nan 8.150 nan 0.000 0.460 150 I N -0.063 120.461 120.570 -0.076 0.000 2.235 150 I HA -0.267 3.903 4.170 -0.000 0.000 0.241 150 I C 2.761 178.869 176.117 -0.016 0.000 1.085 150 I CA 1.627 62.911 61.300 -0.027 0.000 1.378 150 I CB -0.497 37.518 38.000 0.024 0.000 1.076 150 I HN 0.561 nan 8.210 nan 0.000 0.415 151 Q N 0.269 120.061 119.800 -0.013 0.000 2.291 151 Q HA -0.082 4.258 4.340 -0.000 0.000 0.205 151 Q C 0.012 176.001 176.000 -0.018 0.000 0.970 151 Q CA 0.924 56.722 55.803 -0.009 0.000 0.876 151 Q CB -0.436 28.301 28.738 -0.003 0.000 0.935 151 Q HN 0.259 nan 8.270 nan 0.000 0.455 152 D N 1.630 122.012 120.400 -0.030 0.000 2.367 152 D HA 0.166 4.806 4.640 -0.000 0.000 0.255 152 D C -0.558 175.722 176.300 -0.033 0.000 1.300 152 D CA -0.020 53.960 54.000 -0.033 0.000 0.959 152 D CB 0.169 40.943 40.800 -0.044 0.000 1.064 152 D HN 0.132 nan 8.370 nan 0.000 0.509 153 I N 1.527 122.083 120.570 -0.023 0.000 8.033 153 I HA -0.338 3.832 4.170 -0.000 0.000 0.126 153 I C 0.361 176.468 176.117 -0.017 0.000 1.834 153 I CA 0.231 61.519 61.300 -0.019 0.000 2.071 153 I CB -0.652 37.334 38.000 -0.022 0.000 3.728 153 I HN 0.338 nan 8.210 nan 0.000 0.180 154 K N 0.000 120.394 120.400 -0.009 0.000 2.780 154 K HA 0.000 4.320 4.320 -0.000 0.000 0.191 154 K CA 0.000 56.285 56.287 -0.003 0.000 0.838 154 K CB 0.000 32.500 32.500 0.001 0.000 1.064 154 K HN 0.000 nan 8.250 nan 0.000 0.543