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 1l9y_1_B DATA FIRST_RESID 35 DATA SEQUENCE AYPMPNPFPP FXRIAGNLYY VGTXXXXXXX XDDLASYLIV TPXRGNILIN DATA SEQUENCE SDLXEANVPM IKASIKKLGF KFSDTKILLI SHAHFDHAAG SELIKQQTKA DATA SEQUENCE KYMVMDEDVS VILSGGKSDF HYANXDSSTY FTQSTVDKVL HDGERVELGG DATA SEQUENCE TVLTAHLTXP GHTRGCTTWT MKLKDHGKQY QAVIIGSIGV NPGAKLVDNI DATA SEQUENCE TYPKIAEDYK HSIKVLESXM RcDIFLGSHA GMFDLKNKYV LLSKGQNNPF DATA SEQUENCE VDPTGcKNYI EQKANDFYTE LKKQETG 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 35 A HA 0.000 nan 4.320 nan 0.000 0.244 35 A C 0.000 177.620 177.584 0.060 0.000 1.274 35 A CA 0.000 52.044 52.037 0.011 0.000 0.836 35 A CB 0.000 19.003 19.000 0.005 0.000 0.831 36 Y N 4.111 124.435 120.300 0.040 0.000 2.442 36 Y HA 0.422 4.972 4.550 -0.000 0.000 0.330 36 Y C -1.724 174.226 175.900 0.083 0.000 1.129 36 Y CA -1.097 57.076 58.100 0.122 0.000 1.365 36 Y CB 0.776 39.414 38.460 0.297 0.000 1.233 36 Y HN 0.521 nan 8.280 nan 0.000 0.529 37 P HA -0.081 nan 4.420 nan 0.000 0.262 37 P C -0.539 176.754 177.300 -0.012 0.000 1.199 37 P CA -0.108 62.866 63.100 -0.210 0.000 0.763 37 P CB 0.465 31.995 31.700 -0.283 0.000 0.790 38 M N 7.221 126.864 119.600 0.071 0.000 2.356 38 M HA 0.187 4.667 4.480 -0.000 0.000 0.348 38 M C -2.304 174.052 176.300 0.094 0.000 1.595 38 M CA -1.564 53.806 55.300 0.116 0.000 1.095 38 M CB -0.772 31.872 32.600 0.072 0.000 1.963 38 M HN 0.165 nan 8.290 nan 0.000 0.459 39 P HA 0.149 nan 4.420 nan 0.000 0.270 39 P C -1.051 176.293 177.300 0.074 0.000 1.223 39 P CA -0.101 63.062 63.100 0.104 0.000 0.785 39 P CB 0.508 32.274 31.700 0.110 0.000 0.923 40 N N 1.239 119.987 118.700 0.080 0.000 2.443 40 N HA 0.379 5.119 4.740 -0.000 0.000 0.293 40 N C -2.543 173.024 175.510 0.095 0.000 1.159 40 N CA -1.676 51.416 53.050 0.071 0.000 0.904 40 N CB 0.373 38.901 38.487 0.068 0.000 1.214 40 N HN 0.188 nan 8.380 nan 0.000 0.513 41 P HA 0.143 nan 4.420 nan 0.000 0.269 41 P C -1.040 176.342 177.300 0.137 0.000 1.215 41 P CA 0.273 63.417 63.100 0.073 0.000 0.780 41 P CB 0.406 32.116 31.700 0.018 0.000 0.898 42 F N 2.694 122.647 119.950 0.004 0.000 2.569 42 F HA 0.459 4.986 4.527 -0.000 0.000 0.312 42 F C -2.368 173.437 175.800 0.008 0.000 1.109 42 F CA -2.602 55.404 58.000 0.009 0.000 0.919 42 F CB 1.859 40.924 39.000 0.109 0.000 1.211 42 F HN 0.208 nan 8.300 nan 0.000 0.446 43 P HA 0.162 nan 4.420 nan 0.000 0.267 43 P C -2.837 174.585 177.300 0.202 0.000 1.209 43 P CA -0.916 62.061 63.100 -0.204 0.000 0.763 43 P CB 0.458 31.930 31.700 -0.379 0.000 0.816 44 P HA 0.230 nan 4.420 nan 0.000 0.274 44 P C -0.705 176.892 177.300 0.495 0.000 1.231 44 P CA 0.159 63.452 63.100 0.322 0.000 0.790 44 P CB 0.525 32.307 31.700 0.136 0.000 0.951 48 I N 1.880 122.284 120.570 -0.277 0.000 2.296 48 I HA 0.313 4.483 4.170 -0.000 0.000 0.242 48 I C 0.676 176.715 176.117 -0.130 0.000 1.087 48 I CA 0.985 62.157 61.300 -0.213 0.000 1.393 48 I CB 0.217 38.035 38.000 -0.303 0.000 1.093 48 I HN 0.665 nan 8.210 nan 0.000 0.421 49 A N -0.431 122.277 122.820 -0.187 0.000 2.590 49 A HA 0.525 4.844 4.320 -0.000 0.000 0.296 49 A C 0.171 177.673 177.584 -0.137 0.000 1.050 49 A CA -0.144 51.812 52.037 -0.137 0.000 0.697 49 A CB -0.010 18.926 19.000 -0.106 0.000 1.277 49 A HN 0.528 nan 8.150 nan 0.000 0.411 50 G N 2.014 110.771 108.800 -0.071 0.000 2.672 50 G HA2 -0.295 3.665 3.960 -0.000 0.000 0.324 50 G HA3 -0.295 3.665 3.960 -0.000 0.000 0.324 50 G C 0.531 175.373 174.900 -0.097 0.000 1.286 50 G CA 1.203 46.283 45.100 -0.034 0.000 1.004 50 G HN 2.290 nan 8.290 nan 0.000 0.548 51 N N 0.503 119.175 118.700 -0.047 0.000 2.279 51 N HA 0.345 5.085 4.740 -0.000 0.000 0.226 51 N C 0.228 175.739 175.510 0.001 0.000 1.126 51 N CA 0.190 53.252 53.050 0.020 0.000 0.846 51 N CB 0.487 39.016 38.487 0.071 0.000 1.050 51 N HN 0.669 nan 8.380 nan 0.000 0.502 52 L N 1.118 122.241 121.223 -0.167 0.000 2.272 52 L HA 0.486 4.826 4.340 -0.000 0.000 0.289 52 L C -1.475 175.242 176.870 -0.255 0.000 1.032 52 L CA -0.785 53.994 54.840 -0.102 0.000 0.810 52 L CB 0.380 42.380 42.059 -0.100 0.000 1.205 52 L HN -0.009 nan 8.230 nan 0.000 0.422 53 Y N 3.841 124.100 120.300 -0.067 0.000 2.524 53 Y HA 0.403 4.953 4.550 -0.000 0.000 0.344 53 Y C -0.942 174.848 175.900 -0.184 0.000 1.012 53 Y CA -0.585 57.445 58.100 -0.116 0.000 1.068 53 Y CB 1.415 39.858 38.460 -0.028 0.000 1.249 53 Y HN 0.509 nan 8.280 nan 0.000 0.468 54 Y N 2.201 122.238 120.300 -0.439 0.000 2.326 54 Y HA 0.472 5.022 4.550 -0.000 0.000 0.337 54 Y C 0.278 175.978 175.900 -0.332 0.000 1.023 54 Y CA -0.967 56.783 58.100 -0.582 0.000 1.143 54 Y CB 1.011 38.808 38.460 -1.105 0.000 1.183 54 Y HN 0.384 nan 8.280 nan 0.000 0.485 55 V N 3.349 122.773 119.914 -0.817 0.000 3.017 55 V HA 0.603 4.723 4.120 -0.000 0.000 0.354 55 V C 0.580 176.282 176.094 -0.653 0.000 1.389 55 V CA 0.252 62.252 62.300 -0.500 0.000 1.163 55 V CB -0.207 31.458 31.823 -0.263 0.000 1.178 55 V HN 0.863 nan 8.190 nan 0.000 0.547 56 G N 1.178 109.189 108.800 -1.315 0.000 2.543 56 G HA2 0.594 4.554 3.960 -0.000 0.000 0.267 56 G HA3 0.594 4.554 3.960 -0.000 0.000 0.267 56 G C 0.122 174.876 174.900 -0.243 0.000 1.406 56 G CA 0.292 44.884 45.100 -0.848 0.000 1.048 56 G HN 0.664 nan 8.290 nan 0.000 0.548 67 D N 0.474 120.909 120.400 0.058 0.000 2.957 67 D HA 0.217 4.857 4.640 -0.000 0.000 0.175 67 D C -0.071 176.286 176.300 0.095 0.000 1.502 67 D CA 0.128 54.195 54.000 0.112 0.000 1.524 67 D CB -0.060 40.853 40.800 0.188 0.000 1.300 67 D HN 0.053 nan 8.370 nan 0.000 0.241 68 L N 1.810 123.056 121.223 0.040 0.000 2.534 68 L HA 0.435 4.775 4.340 -0.000 0.000 0.271 68 L C 0.296 177.127 176.870 -0.065 0.000 1.178 68 L CA -0.378 54.395 54.840 -0.112 0.000 0.907 68 L CB 0.617 42.581 42.059 -0.158 0.000 1.164 68 L HN 0.210 nan 8.230 nan 0.000 0.482 69 A N 3.629 126.429 122.820 -0.032 0.000 2.301 69 A HA 0.709 5.029 4.320 -0.000 0.000 0.312 69 A C -0.112 177.292 177.584 -0.301 0.000 1.182 69 A CA -0.315 51.691 52.037 -0.051 0.000 0.826 69 A CB 0.932 20.099 19.000 0.279 0.000 1.134 69 A HN 0.648 nan 8.150 nan 0.000 0.501 70 S N 0.292 115.545 115.700 -0.744 0.000 2.548 70 S HA 0.725 5.195 4.470 -0.000 0.000 0.286 70 S C -1.518 172.476 174.600 -1.009 0.000 1.098 70 S CA -0.251 57.572 58.200 -0.628 0.000 0.930 70 S CB 0.992 63.944 63.200 -0.414 0.000 1.070 70 S HN 0.537 nan 8.310 nan 0.000 0.480 71 Y N 1.004 121.168 120.300 -0.227 0.000 2.462 71 Y HA 0.699 5.249 4.550 -0.000 0.000 0.346 71 Y C -0.627 175.174 175.900 -0.165 0.000 0.976 71 Y CA -1.032 56.951 58.100 -0.195 0.000 1.044 71 Y CB 1.335 39.706 38.460 -0.148 0.000 1.230 71 Y HN 0.487 nan 8.280 nan 0.000 0.455 72 L N 3.897 125.129 121.223 0.015 0.000 2.333 72 L HA 0.683 5.023 4.340 -0.000 0.000 0.280 72 L C -1.643 175.234 176.870 0.010 0.000 1.004 72 L CA -0.574 54.245 54.840 -0.035 0.000 0.820 72 L CB 0.885 42.895 42.059 -0.082 0.000 1.247 72 L HN 0.503 nan 8.230 nan 0.000 0.416 73 I N 5.836 126.368 120.570 -0.063 0.000 2.362 73 I HA 0.407 4.577 4.170 -0.000 0.000 0.289 73 I C -0.496 175.541 176.117 -0.133 0.000 0.994 73 I CA -0.330 60.939 61.300 -0.051 0.000 1.158 73 I CB 1.820 39.774 38.000 -0.076 0.000 1.315 73 I HN 0.231 nan 8.210 nan 0.000 0.451 74 V N 5.652 125.481 119.914 -0.143 0.000 2.370 74 V HA 0.668 4.788 4.120 -0.000 0.000 0.279 74 V C 0.296 176.307 176.094 -0.139 0.000 1.029 74 V CA -0.368 61.759 62.300 -0.289 0.000 0.870 74 V CB 1.455 32.893 31.823 -0.641 0.000 0.984 74 V HN 0.869 nan 8.190 nan 0.000 0.451 75 T N 3.831 118.309 114.554 -0.126 0.000 2.901 75 T HA 0.706 5.056 4.350 -0.000 0.000 0.293 75 T C -2.888 171.781 174.700 -0.051 0.000 1.084 75 T CA -2.261 59.800 62.100 -0.064 0.000 1.008 75 T CB 2.545 71.382 68.868 -0.051 0.000 1.170 75 T HN 0.341 nan 8.240 nan 0.000 0.509 79 G N 1.102 109.867 108.800 -0.058 0.000 2.423 79 G HA2 -0.123 3.837 3.960 -0.000 0.000 0.684 79 G HA3 -0.123 3.837 3.960 -0.000 0.000 0.684 79 G C -1.432 173.403 174.900 -0.108 0.000 1.309 79 G CA -0.933 44.120 45.100 -0.078 0.000 0.950 79 G HN 0.022 nan 8.290 nan 0.000 0.587 80 N N -0.947 117.675 118.700 -0.129 0.000 2.432 80 N HA 0.756 5.496 4.740 -0.000 0.000 0.292 80 N C -0.375 175.051 175.510 -0.139 0.000 1.193 80 N CA -0.533 52.422 53.050 -0.158 0.000 0.878 80 N CB 1.742 40.108 38.487 -0.203 0.000 1.252 80 N HN 0.590 nan 8.380 nan 0.000 0.520 81 I N 1.254 121.738 120.570 -0.143 0.000 2.406 81 I HA 0.289 4.458 4.170 -0.000 0.000 0.290 81 I C -0.834 175.195 176.117 -0.146 0.000 0.999 81 I CA -0.906 60.305 61.300 -0.148 0.000 1.124 81 I CB 1.805 39.704 38.000 -0.168 0.000 1.289 81 I HN 0.162 nan 8.210 nan 0.000 0.441 82 L N 8.291 129.429 121.223 -0.141 0.000 2.322 82 L HA 0.633 4.973 4.340 -0.000 0.000 0.281 82 L C -0.910 175.878 176.870 -0.137 0.000 1.014 82 L CA -0.149 54.620 54.840 -0.118 0.000 0.815 82 L CB 1.359 43.365 42.059 -0.088 0.000 1.247 82 L HN 0.392 nan 8.230 nan 0.000 0.421 83 I N 5.570 126.073 120.570 -0.112 0.000 2.389 83 I HA 0.436 4.606 4.170 -0.000 0.000 0.288 83 I C -0.818 175.276 176.117 -0.039 0.000 0.999 83 I CA -0.825 60.409 61.300 -0.110 0.000 1.129 83 I CB 1.189 39.108 38.000 -0.135 0.000 1.288 83 I HN 0.654 nan 8.210 nan 0.000 0.444 84 N N 3.516 122.199 118.700 -0.028 0.000 3.779 84 N HA -0.140 4.599 4.740 -0.000 0.000 0.279 84 N C 0.558 176.028 175.510 -0.068 0.000 2.052 84 N CA 0.830 53.866 53.050 -0.023 0.000 2.429 84 N CB -0.189 38.295 38.487 -0.004 0.000 0.554 84 N HN 0.866 nan 8.380 nan 0.000 0.551 85 S N 0.007 115.664 115.700 -0.071 0.000 2.528 85 S HA 0.041 4.510 4.470 -0.000 0.000 0.219 85 S C 0.564 175.102 174.600 -0.103 0.000 0.985 85 S CA 0.739 58.885 58.200 -0.090 0.000 0.914 85 S CB 0.388 63.521 63.200 -0.111 0.000 0.776 85 S HN 0.621 nan 8.310 nan 0.000 0.526 86 D N 0.996 121.320 120.400 -0.127 0.000 3.301 86 D HA -0.197 4.443 4.640 -0.000 0.000 0.217 86 D C 0.185 176.395 176.300 -0.151 0.000 1.548 86 D CA 1.274 55.170 54.000 -0.173 0.000 1.118 86 D CB -1.119 39.592 40.800 -0.147 0.000 0.684 86 D HN 0.374 nan 8.370 nan 0.000 0.821 90 A N 1.221 124.043 122.820 0.003 0.000 2.121 90 A HA -0.090 4.230 4.320 -0.000 0.000 0.218 90 A C 1.493 179.065 177.584 -0.020 0.000 1.154 90 A CA 1.462 53.497 52.037 -0.003 0.000 0.679 90 A CB -0.700 18.308 19.000 0.013 0.000 0.795 90 A HN 0.254 nan 8.150 nan 0.000 0.458 91 N N -0.735 117.948 118.700 -0.029 0.000 2.424 91 N HA 0.033 4.773 4.740 -0.000 0.000 0.178 91 N C 1.280 176.743 175.510 -0.078 0.000 1.060 91 N CA 0.549 53.568 53.050 -0.051 0.000 0.901 91 N CB 0.151 38.603 38.487 -0.059 0.000 0.979 91 N HN 0.239 nan 8.380 nan 0.000 0.451 92 V N 1.894 121.766 119.914 -0.069 0.000 2.295 92 V HA -0.143 3.977 4.120 -0.000 0.000 0.246 92 V C -0.821 175.174 176.094 -0.166 0.000 1.049 92 V CA 1.812 64.060 62.300 -0.087 0.000 1.024 92 V CB -1.178 30.623 31.823 -0.036 0.000 0.648 92 V HN 0.201 nan 8.190 nan 0.000 0.447 93 P HA -0.106 nan 4.420 nan 0.000 0.220 93 P C 1.859 179.049 177.300 -0.183 0.000 1.148 93 P CA 1.438 64.432 63.100 -0.176 0.000 0.803 93 P CB -0.068 31.568 31.700 -0.107 0.000 0.782 94 M N -1.790 117.728 119.600 -0.136 0.000 2.156 94 M HA -0.078 4.402 4.480 -0.000 0.000 0.264 94 M C 1.998 178.208 176.300 -0.151 0.000 1.067 94 M CA 1.638 56.869 55.300 -0.116 0.000 1.131 94 M CB -0.647 31.908 32.600 -0.074 0.000 1.368 94 M HN -0.111 nan 8.290 nan 0.000 0.416 95 I N 0.097 120.561 120.570 -0.177 0.000 2.226 95 I HA -0.302 3.868 4.170 -0.000 0.000 0.245 95 I C 2.541 178.504 176.117 -0.258 0.000 1.100 95 I CA 1.280 62.468 61.300 -0.186 0.000 1.374 95 I CB -0.490 37.425 38.000 -0.142 0.000 1.057 95 I HN 0.308 nan 8.210 nan 0.000 0.413 96 K N 1.580 121.696 120.400 -0.473 0.000 2.026 96 K HA -0.199 4.121 4.320 -0.000 0.000 0.208 96 K C 2.236 178.623 176.600 -0.355 0.000 1.048 96 K CA 1.633 57.467 56.287 -0.754 0.000 0.929 96 K CB -0.156 31.684 32.500 -1.100 0.000 0.713 96 K HN 0.267 nan 8.250 nan 0.000 0.439 97 A N 0.568 123.236 122.820 -0.253 0.000 1.933 97 A HA -0.139 4.181 4.320 -0.000 0.000 0.218 97 A C 2.185 179.706 177.584 -0.105 0.000 1.175 97 A CA 2.086 54.033 52.037 -0.150 0.000 0.628 97 A CB -0.644 18.286 19.000 -0.117 0.000 0.814 97 A HN 0.394 nan 8.150 nan 0.000 0.444 98 S N -0.245 115.394 115.700 -0.103 0.000 2.368 98 S HA -0.093 4.376 4.470 -0.000 0.000 0.224 98 S C 1.815 176.392 174.600 -0.038 0.000 1.029 98 S CA 1.391 59.555 58.200 -0.060 0.000 0.988 98 S CB -0.474 62.683 63.200 -0.073 0.000 0.838 98 S HN 0.548 nan 8.310 nan 0.000 0.462 99 I N 1.456 122.004 120.570 -0.037 0.000 2.127 99 I HA -0.254 3.916 4.170 -0.000 0.000 0.241 99 I C 2.356 178.491 176.117 0.030 0.000 1.075 99 I CA 1.350 62.678 61.300 0.046 0.000 1.334 99 I CB -0.308 37.752 38.000 0.101 0.000 1.040 99 I HN 0.228 nan 8.210 nan 0.000 0.405 100 K N 0.557 120.946 120.400 -0.019 0.000 2.097 100 K HA -0.226 4.094 4.320 -0.000 0.000 0.206 100 K C 2.120 178.669 176.600 -0.086 0.000 1.049 100 K CA 1.170 57.431 56.287 -0.042 0.000 0.933 100 K CB -0.159 32.313 32.500 -0.047 0.000 0.717 100 K HN 0.005 nan 8.250 nan 0.000 0.442 101 K N 1.692 122.047 120.400 -0.074 0.000 2.152 101 K HA -0.094 4.226 4.320 -0.000 0.000 0.206 101 K C 1.558 178.092 176.600 -0.110 0.000 1.048 101 K CA 1.260 57.506 56.287 -0.070 0.000 0.933 101 K CB -0.192 32.287 32.500 -0.035 0.000 0.721 101 K HN 0.092 nan 8.250 nan 0.000 0.447 102 L N -1.177 119.951 121.223 -0.158 0.000 2.552 102 L HA 0.132 4.472 4.340 -0.000 0.000 0.227 102 L C 1.245 177.697 176.870 -0.695 0.000 1.146 102 L CA 0.569 55.217 54.840 -0.320 0.000 0.858 102 L CB -0.188 41.722 42.059 -0.249 0.000 0.969 102 L HN 0.581 nan 8.230 nan 0.000 0.451 103 G N -1.010 107.484 108.800 -0.509 0.000 2.176 103 G HA2 -0.256 3.703 3.960 -0.000 0.000 0.232 103 G HA3 -0.256 3.703 3.960 -0.000 0.000 0.232 103 G C 0.067 174.673 174.900 -0.491 0.000 0.986 103 G CA -0.444 44.362 45.100 -0.491 0.000 0.643 103 G HN 0.124 nan 8.290 nan 0.000 0.522 104 F N 0.637 120.532 119.950 -0.091 0.000 2.411 104 F HA 0.705 5.232 4.527 -0.000 0.000 0.324 104 F C 0.930 176.708 175.800 -0.038 0.000 1.086 104 F CA -1.042 56.906 58.000 -0.087 0.000 1.028 104 F CB 0.873 39.784 39.000 -0.148 0.000 1.284 104 F HN -0.163 nan 8.300 nan 0.000 0.501 105 K N 0.865 121.381 120.400 0.195 0.000 2.185 105 K HA 0.193 4.513 4.320 -0.000 0.000 0.269 105 K C 0.324 177.017 176.600 0.156 0.000 0.987 105 K CA -0.531 55.834 56.287 0.130 0.000 0.865 105 K CB 1.208 33.754 32.500 0.077 0.000 1.090 105 K HN 0.507 nan 8.250 nan 0.000 0.450 106 F N 2.623 122.569 119.950 -0.006 0.000 2.216 106 F HA -0.196 4.331 4.527 -0.000 0.000 0.300 106 F C 2.041 177.821 175.800 -0.034 0.000 1.085 106 F CA 1.795 59.779 58.000 -0.027 0.000 1.326 106 F CB -0.181 38.799 39.000 -0.032 0.000 1.027 106 F HN 0.573 nan 8.300 nan 0.000 0.497 107 S N -1.327 114.353 115.700 -0.032 0.000 2.507 107 S HA -0.120 4.350 4.470 -0.000 0.000 0.235 107 S C 1.303 175.824 174.600 -0.131 0.000 0.988 107 S CA 1.043 59.163 58.200 -0.132 0.000 0.944 107 S CB -0.502 62.673 63.200 -0.041 0.000 0.762 107 S HN 0.344 nan 8.310 nan 0.000 0.526 108 D N 1.790 122.135 120.400 -0.092 0.000 2.328 108 D HA 0.101 4.741 4.640 -0.000 0.000 0.226 108 D C -0.250 175.973 176.300 -0.127 0.000 1.066 108 D CA 0.335 54.284 54.000 -0.085 0.000 0.861 108 D CB 0.002 40.775 40.800 -0.045 0.000 0.912 108 D HN 0.343 nan 8.370 nan 0.000 0.521 109 T N 1.656 116.094 114.554 -0.194 0.000 2.750 109 T HA 0.065 4.415 4.350 -0.000 0.000 0.286 109 T C 1.421 176.015 174.700 -0.177 0.000 0.911 109 T CA -0.160 61.816 62.100 -0.207 0.000 1.130 109 T CB 1.238 69.917 68.868 -0.315 0.000 0.873 109 T HN -0.115 nan 8.240 nan 0.000 0.536 110 K N 2.477 122.798 120.400 -0.132 0.000 2.242 110 K HA 0.277 4.597 4.320 -0.000 0.000 0.200 110 K C 0.673 177.220 176.600 -0.087 0.000 1.050 110 K CA 0.708 56.935 56.287 -0.101 0.000 0.981 110 K CB 0.564 33.016 32.500 -0.080 0.000 0.795 110 K HN 0.542 nan 8.250 nan 0.000 0.477 111 I N 1.370 121.882 120.570 -0.096 0.000 2.582 111 I HA 0.233 4.403 4.170 -0.000 0.000 0.292 111 I C -1.295 174.769 176.117 -0.090 0.000 1.066 111 I CA -1.270 59.984 61.300 -0.076 0.000 1.053 111 I CB 2.370 40.322 38.000 -0.080 0.000 1.241 111 I HN -0.199 nan 8.210 nan 0.000 0.421 112 L N 7.344 128.546 121.223 -0.036 0.000 2.333 112 L HA 0.706 5.046 4.340 -0.000 0.000 0.280 112 L C -1.359 175.564 176.870 0.090 0.000 1.004 112 L CA -0.105 54.720 54.840 -0.026 0.000 0.820 112 L CB 1.331 43.332 42.059 -0.097 0.000 1.247 112 L HN 0.477 nan 8.230 nan 0.000 0.416 113 L N 5.487 126.700 121.223 -0.016 0.000 2.283 113 L HA 0.716 5.056 4.340 -0.000 0.000 0.259 113 L C -0.560 176.351 176.870 0.068 0.000 1.027 113 L CA -0.961 53.868 54.840 -0.018 0.000 0.828 113 L CB 2.155 43.925 42.059 -0.482 0.000 1.380 113 L HN 0.686 nan 8.230 nan 0.000 0.425 114 I N -3.545 117.145 120.570 0.200 0.000 2.994 114 I HA 0.487 4.657 4.170 -0.000 0.000 0.306 114 I C 0.080 176.389 176.117 0.321 0.000 1.195 114 I CA -0.582 60.833 61.300 0.192 0.000 1.001 114 I CB 2.275 40.383 38.000 0.180 0.000 1.244 114 I HN 0.417 nan 8.210 nan 0.000 0.437 115 S N 0.441 116.230 115.700 0.148 0.000 2.362 115 S HA 0.043 4.513 4.470 -0.000 0.000 0.221 115 S C 0.212 174.916 174.600 0.172 0.000 1.032 115 S CA 1.007 59.306 58.200 0.165 0.000 0.973 115 S CB -0.381 62.792 63.200 -0.044 0.000 0.849 115 S HN 0.887 nan 8.310 nan 0.000 0.465 116 H N -2.423 116.674 119.070 0.045 0.000 3.037 116 H HA 0.546 5.102 4.556 -0.000 0.000 0.336 116 H C -1.398 173.975 175.328 0.076 0.000 1.323 116 H CA -0.849 55.229 56.048 0.050 0.000 1.159 116 H CB 0.990 30.780 29.762 0.048 0.000 1.882 116 H HN 0.019 nan 8.280 nan 0.000 0.535 117 A N 2.503 125.434 122.820 0.185 0.000 2.981 117 A HA 0.234 4.554 4.320 -0.000 0.000 0.280 117 A C -0.629 177.124 177.584 0.282 0.000 1.743 117 A CA 0.119 52.269 52.037 0.189 0.000 1.430 117 A CB -1.448 17.688 19.000 0.225 0.000 1.085 117 A HN 0.676 nan 8.150 nan 0.000 0.597 118 H N -0.200 118.962 119.070 0.154 0.000 2.851 118 H HA 0.309 4.865 4.556 -0.000 0.000 0.372 118 H C 0.743 175.874 175.328 -0.329 0.000 1.158 118 H CA -0.868 55.245 56.048 0.110 0.000 1.159 118 H CB 1.325 31.251 29.762 0.272 0.000 1.757 118 H HN 0.560 nan 8.280 nan 0.000 0.546 119 F N 1.212 121.056 119.950 -0.178 0.000 2.147 119 F HA -0.249 4.278 4.527 -0.000 0.000 0.301 119 F C 1.816 177.362 175.800 -0.424 0.000 1.084 119 F CA 1.463 59.201 58.000 -0.437 0.000 1.268 119 F CB -0.260 38.683 39.000 -0.096 0.000 1.009 119 F HN 0.499 nan 8.300 nan 0.000 0.486 120 D N -1.323 118.167 120.400 -1.516 0.000 2.371 120 D HA -0.181 4.459 4.640 -0.000 0.000 0.221 120 D C 1.300 177.007 176.300 -0.988 0.000 0.986 120 D CA 1.269 54.498 54.000 -1.284 0.000 0.899 120 D CB -0.971 38.813 40.800 -1.694 0.000 0.902 120 D HN 0.534 nan 8.370 nan 0.000 0.530 121 H N -0.647 118.140 119.070 -0.471 0.000 3.017 121 H HA 0.510 5.066 4.556 -0.000 0.000 0.255 121 H C 0.957 176.122 175.328 -0.272 0.000 0.990 121 H CA 0.696 56.529 56.048 -0.358 0.000 1.205 121 H CB 1.015 30.522 29.762 -0.426 0.000 1.460 121 H HN 0.304 nan 8.280 nan 0.000 0.478 122 A N 0.369 123.036 122.820 -0.255 0.000 2.585 122 A HA 0.546 4.866 4.320 -0.000 0.000 0.266 122 A C 2.002 179.394 177.584 -0.320 0.000 1.178 122 A CA 0.587 52.493 52.037 -0.218 0.000 0.966 122 A CB 0.075 18.995 19.000 -0.133 0.000 1.170 122 A HN 0.211 nan 8.150 nan 0.000 0.558 123 A N 0.135 122.738 122.820 -0.362 0.000 1.902 123 A HA 0.122 4.442 4.320 -0.000 0.000 0.217 123 A C 2.054 179.632 177.584 -0.010 0.000 1.181 123 A CA 1.865 53.809 52.037 -0.155 0.000 0.623 123 A CB -0.904 18.088 19.000 -0.013 0.000 0.818 123 A HN 0.915 nan 8.150 nan 0.000 0.443 124 G N -1.178 107.589 108.800 -0.055 0.000 3.026 124 G HA2 0.171 4.131 3.960 -0.000 0.000 0.208 124 G HA3 0.171 4.131 3.960 -0.000 0.000 0.208 124 G C 1.342 176.202 174.900 -0.067 0.000 1.169 124 G CA 0.804 45.882 45.100 -0.036 0.000 0.788 124 G HN 0.432 nan 8.290 nan 0.000 0.533 125 S N 0.666 116.298 115.700 -0.112 0.000 2.370 125 S HA -0.147 4.323 4.470 -0.000 0.000 0.226 125 S C 2.191 176.654 174.600 -0.229 0.000 1.033 125 S CA 1.572 59.602 58.200 -0.284 0.000 1.011 125 S CB -0.107 62.799 63.200 -0.491 0.000 0.852 125 S HN 0.497 nan 8.310 nan 0.000 0.457 126 E N 1.533 121.687 120.200 -0.076 0.000 2.077 126 E HA -0.062 4.288 4.350 -0.000 0.000 0.193 126 E C 1.885 178.466 176.600 -0.032 0.000 0.989 126 E CA 1.029 57.410 56.400 -0.032 0.000 0.800 126 E CB -0.489 29.234 29.700 0.038 0.000 0.746 126 E HN 0.468 nan 8.360 nan 0.000 0.452 127 L N 0.022 121.238 121.223 -0.012 0.000 2.012 127 L HA -0.185 4.155 4.340 -0.000 0.000 0.210 127 L C 2.526 179.406 176.870 0.016 0.000 1.073 127 L CA 1.249 56.096 54.840 0.011 0.000 0.748 127 L CB -0.425 41.648 42.059 0.023 0.000 0.891 127 L HN 0.227 nan 8.230 nan 0.000 0.431 128 I N -0.342 120.222 120.570 -0.010 0.000 2.226 128 I HA -0.311 3.859 4.170 -0.000 0.000 0.245 128 I C 2.544 178.590 176.117 -0.118 0.000 1.100 128 I CA 1.412 62.703 61.300 -0.016 0.000 1.374 128 I CB -0.319 37.642 38.000 -0.065 0.000 1.057 128 I HN 0.235 nan 8.210 nan 0.000 0.413 129 K N 0.538 120.856 120.400 -0.137 0.000 2.057 129 K HA -0.221 4.099 4.320 -0.000 0.000 0.207 129 K C 2.146 178.696 176.600 -0.082 0.000 1.049 129 K CA 1.436 57.649 56.287 -0.125 0.000 0.931 129 K CB -0.224 32.212 32.500 -0.108 0.000 0.714 129 K HN 0.442 nan 8.250 nan 0.000 0.440 130 Q N 0.683 120.454 119.800 -0.049 0.000 2.084 130 Q HA -0.183 4.156 4.340 -0.000 0.000 0.202 130 Q C 1.956 177.940 176.000 -0.026 0.000 0.978 130 Q CA 1.369 57.157 55.803 -0.025 0.000 0.844 130 Q CB -0.029 28.707 28.738 -0.003 0.000 0.898 130 Q HN 0.421 nan 8.270 nan 0.000 0.426 131 Q N -0.498 119.292 119.800 -0.016 0.000 2.432 131 Q HA -0.031 4.309 4.340 -0.000 0.000 0.205 131 Q C 1.457 177.379 176.000 -0.128 0.000 0.945 131 Q CA 1.459 57.267 55.803 0.008 0.000 0.924 131 Q CB 0.524 29.373 28.738 0.186 0.000 1.016 131 Q HN 0.448 nan 8.270 nan 0.000 0.503 132 T N -4.538 109.876 114.554 -0.232 0.000 2.993 132 T HA 0.152 4.502 4.350 -0.000 0.000 0.260 132 T C 0.443 175.021 174.700 -0.203 0.000 0.939 132 T CA -0.379 61.524 62.100 -0.328 0.000 0.886 132 T CB 0.541 69.053 68.868 -0.594 0.000 1.209 132 T HN -0.107 nan 8.240 nan 0.000 0.518 133 K N 0.810 121.121 120.400 -0.148 0.000 3.281 133 K HA -0.080 4.240 4.320 -0.000 0.000 0.295 133 K C 0.464 177.004 176.600 -0.100 0.000 1.233 133 K CA 0.828 57.056 56.287 -0.098 0.000 0.866 133 K CB -2.766 29.688 32.500 -0.076 0.000 1.265 133 K HN 0.906 nan 8.250 nan 0.000 0.482 134 A N 1.424 124.161 122.820 -0.139 0.000 2.466 134 A HA 0.281 4.601 4.320 -0.000 0.000 0.238 134 A C 0.502 178.051 177.584 -0.058 0.000 1.074 134 A CA 0.155 52.121 52.037 -0.119 0.000 0.774 134 A CB 0.369 19.272 19.000 -0.163 0.000 1.015 134 A HN 0.086 nan 8.150 nan 0.000 0.498 135 K N 1.526 121.912 120.400 -0.023 0.000 2.276 135 K HA 0.163 4.483 4.320 -0.000 0.000 0.285 135 K C -1.095 175.568 176.600 0.106 0.000 1.062 135 K CA -0.093 56.214 56.287 0.034 0.000 0.918 135 K CB 0.755 33.267 32.500 0.020 0.000 1.055 135 K HN 0.601 nan 8.250 nan 0.000 0.477 136 Y N 4.111 124.399 120.300 -0.020 0.000 2.404 136 Y HA 0.221 4.771 4.550 -0.000 0.000 0.344 136 Y C -0.254 175.654 175.900 0.013 0.000 0.995 136 Y CA -0.877 57.220 58.100 -0.006 0.000 1.201 136 Y CB 0.445 38.910 38.460 0.008 0.000 1.151 136 Y HN 0.449 nan 8.280 nan 0.000 0.517 137 M N 6.753 126.424 119.600 0.117 0.000 2.243 137 M HA 0.568 5.048 4.480 -0.000 0.000 0.324 137 M C -1.287 174.979 176.300 -0.057 0.000 1.031 137 M CA -0.900 54.403 55.300 0.004 0.000 0.949 137 M CB 1.786 34.432 32.600 0.076 0.000 1.615 137 M HN 0.222 nan 8.290 nan 0.000 0.430 138 V N 3.017 122.848 119.914 -0.138 0.000 2.789 138 V HA 0.428 4.548 4.120 -0.000 0.000 0.311 138 V C -0.323 175.708 176.094 -0.105 0.000 1.073 138 V CA -0.908 61.314 62.300 -0.130 0.000 0.921 138 V CB 2.259 33.908 31.823 -0.289 0.000 1.009 138 V HN 0.931 nan 8.190 nan 0.000 0.426 139 M N 2.929 122.481 119.600 -0.079 0.000 2.269 139 M HA 0.098 4.578 4.480 -0.000 0.000 0.350 139 M C 1.170 177.368 176.300 -0.170 0.000 1.429 139 M CA 0.463 55.675 55.300 -0.146 0.000 1.063 139 M CB -0.131 32.392 32.600 -0.128 0.000 1.841 139 M HN 0.812 nan 8.290 nan 0.000 0.455 140 D N 3.057 123.298 120.400 -0.265 0.000 2.268 140 D HA -0.269 4.371 4.640 -0.000 0.000 0.189 140 D C 1.019 177.241 176.300 -0.131 0.000 1.010 140 D CA 2.490 56.353 54.000 -0.229 0.000 0.862 140 D CB 0.140 40.764 40.800 -0.294 0.000 0.943 140 D HN 0.858 nan 8.370 nan 0.000 0.451 141 E N -0.200 119.930 120.200 -0.117 0.000 2.267 141 E HA -0.122 4.228 4.350 -0.000 0.000 0.197 141 E C 1.345 177.902 176.600 -0.073 0.000 0.998 141 E CA 1.234 57.576 56.400 -0.096 0.000 0.830 141 E CB -0.106 29.530 29.700 -0.107 0.000 0.751 141 E HN 0.382 nan 8.360 nan 0.000 0.491 142 D N -1.442 118.926 120.400 -0.054 0.000 2.360 142 D HA 0.049 4.689 4.640 -0.000 0.000 0.210 142 D C 1.454 177.754 176.300 0.001 0.000 1.047 142 D CA 0.023 54.021 54.000 -0.004 0.000 0.854 142 D CB 0.437 41.250 40.800 0.022 0.000 0.936 142 D HN -0.026 nan 8.370 nan 0.000 0.514 143 V N 0.454 120.343 119.914 -0.042 0.000 2.282 143 V HA -0.269 3.851 4.120 -0.000 0.000 0.249 143 V C 2.540 178.628 176.094 -0.011 0.000 1.057 143 V CA 2.045 64.317 62.300 -0.047 0.000 1.032 143 V CB -0.634 31.148 31.823 -0.070 0.000 0.645 143 V HN 0.251 nan 8.190 nan 0.000 0.447 144 S N -0.394 115.301 115.700 -0.008 0.000 2.370 144 S HA -0.190 4.280 4.470 -0.000 0.000 0.226 144 S C 1.956 176.567 174.600 0.017 0.000 1.033 144 S CA 2.044 60.244 58.200 -0.001 0.000 1.011 144 S CB -0.278 62.920 63.200 -0.004 0.000 0.852 144 S HN 0.354 nan 8.310 nan 0.000 0.457 145 V N 2.314 122.264 119.914 0.060 0.000 2.407 145 V HA -0.118 4.001 4.120 -0.000 0.000 0.248 145 V C 2.400 178.573 176.094 0.132 0.000 1.055 145 V CA 1.401 63.768 62.300 0.112 0.000 1.049 145 V CB -0.603 31.349 31.823 0.216 0.000 0.662 145 V HN 0.503 nan 8.190 nan 0.000 0.455 146 I N -0.279 120.392 120.570 0.169 0.000 2.252 146 I HA -0.165 4.005 4.170 -0.000 0.000 0.245 146 I C 2.333 178.518 176.117 0.114 0.000 1.102 146 I CA 1.659 63.104 61.300 0.242 0.000 1.385 146 I CB -0.974 37.115 38.000 0.149 0.000 1.064 146 I HN 0.283 nan 8.210 nan 0.000 0.414 147 L N 0.662 121.908 121.223 0.038 0.000 2.141 147 L HA -0.157 4.182 4.340 -0.000 0.000 0.209 147 L C 2.363 179.200 176.870 -0.055 0.000 1.094 147 L CA 1.568 56.411 54.840 0.004 0.000 0.763 147 L CB -0.577 41.478 42.059 -0.007 0.000 0.908 147 L HN 0.321 nan 8.230 nan 0.000 0.437 148 S N -0.867 114.774 115.700 -0.099 0.000 2.575 148 S HA 0.161 4.630 4.470 -0.000 0.000 0.215 148 S C 1.494 175.891 174.600 -0.337 0.000 0.966 148 S CA 0.257 58.350 58.200 -0.179 0.000 0.911 148 S CB 0.313 63.422 63.200 -0.152 0.000 0.780 148 S HN 0.506 nan 8.310 nan 0.000 0.514 149 G N 0.765 109.296 108.800 -0.447 0.000 2.203 149 G HA2 0.037 3.996 3.960 -0.000 0.000 0.263 149 G HA3 0.037 3.996 3.960 -0.000 0.000 0.263 149 G C 1.047 175.242 174.900 -1.175 0.000 1.012 149 G CA 0.397 44.932 45.100 -0.940 0.000 0.749 149 G HN 1.866 nan 8.290 nan 0.000 0.512 150 G N -1.190 107.206 108.800 -0.674 0.000 2.195 150 G HA2 -0.258 3.702 3.960 -0.000 0.000 0.224 150 G HA3 -0.258 3.702 3.960 -0.000 0.000 0.224 150 G C 1.054 175.912 174.900 -0.070 0.000 0.990 150 G CA 1.066 46.069 45.100 -0.161 0.000 0.639 150 G HN 0.862 nan 8.290 nan 0.000 0.514 151 K N 0.800 120.987 120.400 -0.355 0.000 2.283 151 K HA 0.040 4.360 4.320 -0.000 0.000 0.202 151 K C 2.349 178.904 176.600 -0.076 0.000 1.048 151 K CA 1.492 57.577 56.287 -0.337 0.000 0.948 151 K CB -0.077 32.139 32.500 -0.473 0.000 0.742 151 K HN 0.628 nan 8.250 nan 0.000 0.458 152 S N 0.160 115.841 115.700 -0.032 0.000 2.557 152 S HA 0.006 4.475 4.470 -0.000 0.000 0.223 152 S C 0.242 174.896 174.600 0.089 0.000 0.969 152 S CA -0.542 57.674 58.200 0.027 0.000 0.927 152 S CB 0.024 63.230 63.200 0.011 0.000 0.806 152 S HN 0.083 nan 8.310 nan 0.000 0.489 153 D N 2.279 122.751 120.400 0.120 0.000 2.472 153 D HA -0.037 4.603 4.640 -0.000 0.000 0.248 153 D C 1.094 177.427 176.300 0.054 0.000 1.174 153 D CA -0.115 53.959 54.000 0.124 0.000 0.883 153 D CB 0.360 41.283 40.800 0.205 0.000 1.149 153 D HN 0.413 nan 8.370 nan 0.000 0.488 154 F N 3.821 123.841 119.950 0.117 0.000 2.287 154 F HA -0.176 4.351 4.527 -0.000 0.000 0.301 154 F C 1.511 177.403 175.800 0.153 0.000 1.069 154 F CA 1.173 59.242 58.000 0.115 0.000 1.372 154 F CB -0.444 38.624 39.000 0.112 0.000 1.056 154 F HN 0.451 nan 8.300 nan 0.000 0.523 155 H N -1.028 117.585 119.070 -0.761 0.000 2.501 155 H HA 0.204 4.759 4.556 -0.000 0.000 0.281 155 H C 0.537 175.528 175.328 -0.563 0.000 0.988 155 H CA 0.451 56.067 56.048 -0.720 0.000 1.232 155 H CB -0.482 28.535 29.762 -1.240 0.000 1.455 155 H HN 0.293 nan 8.280 nan 0.000 0.501 156 Y N 0.245 120.422 120.300 -0.205 0.000 2.625 156 Y HA 0.436 4.986 4.550 -0.000 0.000 0.285 156 Y C 2.041 177.958 175.900 0.027 0.000 1.168 156 Y CA 0.132 58.133 58.100 -0.165 0.000 1.250 156 Y CB 0.244 38.620 38.460 -0.141 0.000 1.130 156 Y HN 0.306 nan 8.280 nan 0.000 0.526 157 A N 0.366 123.275 122.820 0.149 0.000 1.948 157 A HA -0.170 4.150 4.320 -0.000 0.000 0.220 157 A C 1.218 178.956 177.584 0.256 0.000 1.177 157 A CA 1.480 53.635 52.037 0.196 0.000 0.636 157 A CB -0.347 18.724 19.000 0.119 0.000 0.815 157 A HN 0.341 nan 8.150 nan 0.000 0.449 161 S N 0.651 115.798 115.700 -0.921 0.000 2.440 161 S HA -0.205 4.265 4.470 -0.000 0.000 0.238 161 S C 1.805 175.936 174.600 -0.782 0.000 1.010 161 S CA 1.464 58.830 58.200 -1.391 0.000 0.972 161 S CB -0.279 62.592 63.200 -0.548 0.000 0.774 161 S HN 0.411 nan 8.310 nan 0.000 0.501 162 S N 1.465 116.856 115.700 -0.515 0.000 2.515 162 S HA -0.051 4.419 4.470 -0.000 0.000 0.231 162 S C 1.646 175.933 174.600 -0.521 0.000 0.987 162 S CA 0.921 58.879 58.200 -0.403 0.000 0.936 162 S CB -0.982 62.032 63.200 -0.311 0.000 0.766 162 S HN 0.823 nan 8.310 nan 0.000 0.528 163 T N -2.797 111.457 114.554 -0.500 0.000 3.054 163 T HA 0.317 4.667 4.350 -0.000 0.000 0.255 163 T C 0.121 174.871 174.700 0.084 0.000 1.035 163 T CA -0.616 61.249 62.100 -0.392 0.000 0.941 163 T CB -0.399 68.301 68.868 -0.280 0.000 1.026 163 T HN 0.241 nan 8.240 nan 0.000 0.533 164 Y N 2.661 122.935 120.300 -0.043 0.000 2.426 164 Y HA 0.508 5.058 4.550 -0.000 0.000 0.344 164 Y C 0.309 176.275 175.900 0.109 0.000 1.256 164 Y CA -2.243 55.837 58.100 -0.035 0.000 1.451 164 Y CB -0.041 38.362 38.460 -0.096 0.000 1.342 164 Y HN 0.367 nan 8.280 nan 0.000 0.600 165 F N -3.373 116.695 119.950 0.196 0.000 2.685 165 F HA 0.583 5.110 4.527 -0.000 0.000 0.315 165 F C -0.425 175.429 175.800 0.091 0.000 1.126 165 F CA -1.654 56.423 58.000 0.129 0.000 0.950 165 F CB 0.331 39.426 39.000 0.159 0.000 1.360 165 F HN 0.165 nan 8.300 nan 0.000 0.469 166 T N 1.979 116.703 114.554 0.283 0.000 2.871 166 T HA 0.064 4.414 4.350 -0.000 0.000 0.296 166 T C -0.137 174.648 174.700 0.141 0.000 0.998 166 T CA -0.026 62.166 62.100 0.153 0.000 1.162 166 T CB 0.070 69.024 68.868 0.144 0.000 0.947 166 T HN 0.513 nan 8.240 nan 0.000 0.536 167 Q N 1.948 121.765 119.800 0.028 0.000 2.392 167 Q HA 0.421 4.760 4.340 -0.000 0.000 0.262 167 Q C 0.351 176.410 176.000 0.097 0.000 1.003 167 Q CA -0.297 55.521 55.803 0.024 0.000 0.888 167 Q CB 0.678 29.398 28.738 -0.030 0.000 1.260 167 Q HN 0.851 nan 8.270 nan 0.000 0.435 168 S N -0.314 115.474 115.700 0.147 0.000 2.651 168 S HA 0.626 5.096 4.470 -0.000 0.000 0.279 168 S C -0.552 174.152 174.600 0.173 0.000 1.148 168 S CA -0.992 57.315 58.200 0.178 0.000 0.837 168 S CB 1.711 65.074 63.200 0.271 0.000 1.138 168 S HN 0.597 nan 8.310 nan 0.000 0.478 169 T N -0.903 113.751 114.554 0.166 0.000 2.929 169 T HA 0.696 5.046 4.350 -0.000 0.000 0.284 169 T C -0.424 174.372 174.700 0.159 0.000 1.014 169 T CA -0.757 61.415 62.100 0.120 0.000 1.051 169 T CB 1.108 70.022 68.868 0.077 0.000 1.028 169 T HN 0.654 nan 8.240 nan 0.000 0.485 170 V N 2.926 122.873 119.914 0.054 0.000 2.350 170 V HA 0.214 4.334 4.120 -0.000 0.000 0.276 170 V C 0.621 176.725 176.094 0.017 0.000 1.028 170 V CA -0.489 61.798 62.300 -0.022 0.000 0.860 170 V CB 1.191 32.940 31.823 -0.123 0.000 0.990 170 V HN 0.968 nan 8.190 nan 0.000 0.453 171 D N 3.164 123.596 120.400 0.053 0.000 2.194 171 D HA -0.006 4.634 4.640 -0.000 0.000 0.204 171 D C 0.784 177.100 176.300 0.027 0.000 0.964 171 D CA 1.105 55.134 54.000 0.047 0.000 0.846 171 D CB 0.672 41.512 40.800 0.067 0.000 0.962 171 D HN 0.463 nan 8.370 nan 0.000 0.490 172 K N 0.721 121.129 120.400 0.014 0.000 2.581 172 K HA 0.294 4.614 4.320 -0.000 0.000 0.249 172 K C -1.448 175.145 176.600 -0.012 0.000 0.966 172 K CA -0.426 55.871 56.287 0.017 0.000 0.811 172 K CB 2.476 34.997 32.500 0.036 0.000 1.223 172 K HN -0.321 nan 8.250 nan 0.000 0.438 173 V N 5.943 125.848 119.914 -0.014 0.000 2.488 173 V HA 0.256 4.376 4.120 -0.000 0.000 0.277 173 V C 0.277 176.291 176.094 -0.133 0.000 1.046 173 V CA -0.437 61.807 62.300 -0.093 0.000 0.986 173 V CB 0.696 32.466 31.823 -0.089 0.000 0.989 173 V HN 0.658 nan 8.190 nan 0.000 0.475 174 L N 5.167 126.260 121.223 -0.215 0.000 2.387 174 L HA 0.665 5.005 4.340 -0.000 0.000 0.266 174 L C -0.461 176.107 176.870 -0.503 0.000 1.059 174 L CA -0.698 54.041 54.840 -0.168 0.000 0.801 174 L CB 1.260 43.300 42.059 -0.032 0.000 1.223 174 L HN 0.675 nan 8.230 nan 0.000 0.456 175 H N -1.693 117.342 119.070 -0.059 0.000 2.946 175 H HA 0.242 4.797 4.556 -0.000 0.000 0.365 175 H C -1.103 174.161 175.328 -0.107 0.000 1.197 175 H CA -0.950 55.054 56.048 -0.073 0.000 1.131 175 H CB 1.022 30.752 29.762 -0.053 0.000 1.849 175 H HN 0.396 nan 8.280 nan 0.000 0.555 176 D N 0.424 120.832 120.400 0.013 0.000 2.520 176 D HA 0.163 4.803 4.640 -0.000 0.000 0.243 176 D C 1.296 177.555 176.300 -0.069 0.000 1.160 176 D CA 2.180 56.150 54.000 -0.051 0.000 0.877 176 D CB 0.108 40.903 40.800 -0.009 0.000 1.150 176 D HN 0.858 nan 8.370 nan 0.000 0.494 177 G N 3.198 111.890 108.800 -0.179 0.000 2.179 177 G HA2 -0.324 3.636 3.960 -0.000 0.000 0.260 177 G HA3 -0.324 3.636 3.960 -0.000 0.000 0.260 177 G C 0.446 175.259 174.900 -0.144 0.000 0.977 177 G CA 0.432 45.412 45.100 -0.201 0.000 0.641 177 G HN 0.657 nan 8.290 nan 0.000 0.533 178 E N 0.641 120.785 120.200 -0.093 0.000 2.383 178 E HA 0.457 4.807 4.350 -0.000 0.000 0.264 178 E C 0.727 177.317 176.600 -0.016 0.000 1.050 178 E CA -0.474 55.912 56.400 -0.023 0.000 0.896 178 E CB 0.350 30.080 29.700 0.050 0.000 0.982 178 E HN 0.457 nan 8.360 nan 0.000 0.424 179 R N 1.771 122.287 120.500 0.026 0.000 2.598 179 R HA 0.455 4.795 4.340 -0.000 0.000 0.279 179 R C -1.075 175.289 176.300 0.106 0.000 0.984 179 R CA -0.916 55.224 56.100 0.065 0.000 0.999 179 R CB 1.791 32.114 30.300 0.038 0.000 1.114 179 R HN 0.264 nan 8.270 nan 0.000 0.493 180 V N 2.671 122.671 119.914 0.143 0.000 2.378 180 V HA 0.245 4.365 4.120 -0.000 0.000 0.288 180 V C -0.422 175.698 176.094 0.043 0.000 1.016 180 V CA -0.577 61.782 62.300 0.098 0.000 0.840 180 V CB 1.388 33.265 31.823 0.090 0.000 0.994 180 V HN 0.746 nan 8.190 nan 0.000 0.431 181 E N 4.650 124.864 120.200 0.023 0.000 2.212 181 E HA 0.797 5.147 4.350 -0.000 0.000 0.268 181 E C -1.373 175.222 176.600 -0.008 0.000 0.902 181 E CA -0.935 55.470 56.400 0.008 0.000 0.779 181 E CB 3.039 32.747 29.700 0.013 0.000 1.172 181 E HN 0.398 nan 8.360 nan 0.000 0.409 182 L N 0.549 121.762 121.223 -0.016 0.000 2.641 182 L HA 0.435 4.774 4.340 -0.000 0.000 0.261 182 L C 0.243 177.099 176.870 -0.024 0.000 0.926 182 L CA 0.481 55.306 54.840 -0.025 0.000 0.917 182 L CB 1.814 43.848 42.059 -0.043 0.000 1.361 182 L HN 0.672 nan 8.230 nan 0.000 0.417 183 G N 2.930 111.719 108.800 -0.019 0.000 2.296 183 G HA2 0.068 4.028 3.960 -0.000 0.000 0.282 183 G HA3 0.068 4.028 3.960 -0.000 0.000 0.282 183 G C 1.167 176.063 174.900 -0.007 0.000 1.014 183 G CA 1.287 46.379 45.100 -0.015 0.000 0.812 183 G HN 2.294 nan 8.290 nan 0.000 0.508 184 G N -2.810 105.987 108.800 -0.004 0.000 2.234 184 G HA2 -0.119 3.840 3.960 -0.000 0.000 0.235 184 G HA3 -0.119 3.840 3.960 -0.000 0.000 0.235 184 G C 0.492 175.394 174.900 0.004 0.000 0.997 184 G CA 0.657 45.758 45.100 0.002 0.000 0.623 184 G HN 1.550 nan 8.290 nan 0.000 0.514 185 T N 1.226 115.778 114.554 -0.002 0.000 2.869 185 T HA 0.520 4.870 4.350 -0.000 0.000 0.295 185 T C 0.074 174.777 174.700 0.004 0.000 0.987 185 T CA 0.157 62.257 62.100 -0.001 0.000 1.109 185 T CB 2.134 70.993 68.868 -0.015 0.000 0.932 185 T HN 0.582 nan 8.240 nan 0.000 0.518 186 V N 5.313 125.237 119.914 0.017 0.000 2.407 186 V HA 0.420 4.540 4.120 -0.000 0.000 0.291 186 V C -0.658 175.470 176.094 0.056 0.000 1.018 186 V CA -0.868 61.451 62.300 0.033 0.000 0.842 186 V CB 1.264 33.107 31.823 0.033 0.000 0.996 186 V HN 0.580 nan 8.190 nan 0.000 0.426 187 L N 4.030 125.302 121.223 0.082 0.000 2.325 187 L HA 0.724 5.064 4.340 -0.000 0.000 0.278 187 L C 0.434 177.446 176.870 0.237 0.000 1.023 187 L CA 0.296 55.236 54.840 0.166 0.000 0.811 187 L CB 2.188 44.327 42.059 0.132 0.000 1.249 187 L HN 0.623 nan 8.230 nan 0.000 0.431 188 T N 1.910 116.604 114.554 0.233 0.000 2.807 188 T HA 0.706 5.055 4.350 -0.000 0.000 0.279 188 T C -0.332 174.263 174.700 -0.175 0.000 0.993 188 T CA -0.572 61.538 62.100 0.017 0.000 0.970 188 T CB 1.548 70.347 68.868 -0.114 0.000 0.950 188 T HN 0.650 nan 8.240 nan 0.000 0.441 189 A N 3.695 126.244 122.820 -0.453 0.000 2.279 189 A HA 0.470 4.790 4.320 -0.000 0.000 0.306 189 A C -0.196 176.976 177.584 -0.686 0.000 1.300 189 A CA -0.538 50.932 52.037 -0.946 0.000 0.925 189 A CB 0.002 18.449 19.000 -0.921 0.000 1.152 189 A HN 0.881 nan 8.150 nan 0.000 0.544 190 H N 2.956 121.766 119.070 -0.435 0.000 2.556 190 H HA 0.216 4.772 4.556 -0.000 0.000 0.310 190 H C -0.617 174.573 175.328 -0.229 0.000 1.057 190 H CA -0.523 55.379 56.048 -0.242 0.000 1.264 190 H CB 1.667 31.327 29.762 -0.170 0.000 1.404 190 H HN 0.592 nan 8.280 nan 0.000 0.462 191 L N 4.941 126.132 121.223 -0.054 0.000 2.456 191 L HA 0.103 4.443 4.340 -0.000 0.000 0.277 191 L C 0.427 177.302 176.870 0.009 0.000 1.124 191 L CA 0.189 55.001 54.840 -0.047 0.000 0.880 191 L CB -0.151 41.893 42.059 -0.025 0.000 1.192 191 L HN 0.723 nan 8.230 nan 0.000 0.463 195 G N 0.225 108.830 108.800 -0.324 0.000 3.246 195 G HA2 -0.249 3.710 3.960 -0.000 0.000 0.196 195 G HA3 -0.249 3.710 3.960 -0.000 0.000 0.196 195 G C 1.028 175.627 174.900 -0.502 0.000 2.019 195 G CA 1.041 45.590 45.100 -0.917 0.000 1.385 195 G HN 0.891 nan 8.290 nan 0.000 0.484 196 H N 2.232 121.014 119.070 -0.479 0.000 2.352 196 H HA 0.201 4.757 4.556 -0.000 0.000 0.299 196 H C 1.510 176.943 175.328 0.176 0.000 1.097 196 H CA 3.158 59.215 56.048 0.014 0.000 1.311 196 H CB -0.000 29.692 29.762 -0.116 0.000 1.377 196 H HN 0.830 nan 8.280 nan 0.000 0.504 197 T N -3.593 111.004 114.554 0.072 0.000 2.883 197 T HA 0.352 4.702 4.350 -0.000 0.000 0.301 197 T C 0.700 175.436 174.700 0.060 0.000 1.158 197 T CA -0.923 61.265 62.100 0.145 0.000 1.007 197 T CB 1.914 70.768 68.868 -0.023 0.000 1.186 197 T HN 0.219 nan 8.240 nan 0.000 0.499 198 R N 0.806 121.276 120.500 -0.051 0.000 2.105 198 R HA 0.053 4.393 4.340 -0.000 0.000 0.239 198 R C 1.784 178.020 176.300 -0.106 0.000 1.135 198 R CA 1.649 57.601 56.100 -0.247 0.000 0.967 198 R CB -0.365 29.707 30.300 -0.380 0.000 0.861 198 R HN 0.821 nan 8.270 nan 0.000 0.442 199 G N -0.391 108.376 108.800 -0.055 0.000 3.993 199 G HA2 0.020 3.980 3.960 -0.000 0.000 0.294 199 G HA3 0.020 3.980 3.960 -0.000 0.000 0.294 199 G C -0.303 174.581 174.900 -0.027 0.000 1.043 199 G CA -0.571 44.498 45.100 -0.053 0.000 0.839 199 G HN 0.266 nan 8.290 nan 0.000 0.516 200 C N 2.034 121.331 119.300 -0.004 0.000 2.465 200 C HA 0.417 4.877 4.460 -0.000 0.000 0.402 200 C C 0.741 175.712 174.990 -0.032 0.000 1.448 200 C CA 0.636 59.672 59.018 0.030 0.000 1.589 200 C CB -0.731 27.003 27.740 -0.010 0.000 2.535 200 C HN 0.355 nan 8.230 nan 0.000 0.600 201 T N 5.770 120.302 114.554 -0.037 0.000 2.807 201 T HA 0.385 4.735 4.350 -0.000 0.000 0.279 201 T C -0.237 174.331 174.700 -0.219 0.000 0.993 201 T CA -0.148 61.816 62.100 -0.228 0.000 0.970 201 T CB 1.484 70.086 68.868 -0.443 0.000 0.950 201 T HN 0.739 nan 8.240 nan 0.000 0.441 202 T N 3.334 117.751 114.554 -0.228 0.000 2.756 202 T HA 0.317 4.667 4.350 -0.000 0.000 0.290 202 T C -0.661 173.956 174.700 -0.138 0.000 0.985 202 T CA -0.502 61.544 62.100 -0.090 0.000 0.955 202 T CB 0.191 69.041 68.868 -0.030 0.000 0.930 202 T HN 0.453 nan 8.240 nan 0.000 0.451 203 W N 3.082 124.408 121.300 0.042 0.000 2.351 203 W HA 0.486 5.146 4.660 -0.000 0.000 0.311 203 W C 0.855 177.392 176.519 0.029 0.000 1.168 203 W CA -0.586 56.778 57.345 0.032 0.000 1.200 203 W CB 0.986 30.424 29.460 -0.037 0.000 1.221 203 W HN 0.583 nan 8.180 nan 0.000 0.519 204 T N 1.686 116.438 114.554 0.329 0.000 2.916 204 T HA 0.893 5.243 4.350 -0.000 0.000 0.292 204 T C -0.482 174.325 174.700 0.178 0.000 1.055 204 T CA -1.097 61.128 62.100 0.208 0.000 1.009 204 T CB 1.843 70.836 68.868 0.209 0.000 1.118 204 T HN 0.566 nan 8.240 nan 0.000 0.497 205 M N -0.292 119.372 119.600 0.107 0.000 2.643 205 M HA 0.625 5.105 4.480 -0.000 0.000 0.276 205 M C -2.047 174.290 176.300 0.062 0.000 1.200 205 M CA -1.134 54.213 55.300 0.079 0.000 0.863 205 M CB 2.076 34.706 32.600 0.050 0.000 1.711 205 M HN 0.274 nan 8.290 nan 0.000 0.492 206 K N 2.621 123.053 120.400 0.054 0.000 2.211 206 K HA 0.729 5.049 4.320 -0.000 0.000 0.275 206 K C -1.290 175.341 176.600 0.051 0.000 1.024 206 K CA -0.258 56.060 56.287 0.052 0.000 0.887 206 K CB 1.501 34.024 32.500 0.038 0.000 1.084 206 K HN 0.723 nan 8.250 nan 0.000 0.463 207 L N 2.299 123.569 121.223 0.077 0.000 2.362 207 L HA 0.460 4.800 4.340 -0.000 0.000 0.271 207 L C 0.057 177.000 176.870 0.122 0.000 1.002 207 L CA -0.886 54.005 54.840 0.084 0.000 0.818 207 L CB 1.927 44.033 42.059 0.078 0.000 1.298 207 L HN 0.301 nan 8.230 nan 0.000 0.420 208 K N 1.783 122.241 120.400 0.098 0.000 2.293 208 K HA 0.381 4.701 4.320 -0.000 0.000 0.267 208 K C -1.446 175.241 176.600 0.146 0.000 1.010 208 K CA -0.583 55.770 56.287 0.109 0.000 0.875 208 K CB 1.604 34.147 32.500 0.070 0.000 1.106 208 K HN 0.374 nan 8.250 nan 0.000 0.450 209 D N 1.231 121.770 120.400 0.231 0.000 2.549 209 D HA 0.205 4.845 4.640 -0.000 0.000 0.251 209 D C -0.949 175.506 176.300 0.259 0.000 1.153 209 D CA -0.205 53.898 54.000 0.172 0.000 0.861 209 D CB 0.451 41.280 40.800 0.048 0.000 1.207 209 D HN 0.478 nan 8.370 nan 0.000 0.543 210 H N 2.714 121.857 119.070 0.123 0.000 2.677 210 H HA -0.121 4.434 4.556 -0.000 0.000 0.321 210 H C 1.368 176.752 175.328 0.093 0.000 1.171 210 H CA 1.029 57.137 56.048 0.101 0.000 1.139 210 H CB -1.435 28.390 29.762 0.106 0.000 1.515 210 H HN 0.833 nan 8.280 nan 0.000 0.423 211 G N -1.004 107.905 108.800 0.182 0.000 2.189 211 G HA2 -0.353 3.607 3.960 -0.000 0.000 0.267 211 G HA3 -0.353 3.607 3.960 -0.000 0.000 0.267 211 G C 0.432 175.373 174.900 0.068 0.000 0.975 211 G CA 0.909 46.071 45.100 0.103 0.000 0.644 211 G HN 0.644 nan 8.290 nan 0.000 0.537 212 K N -0.367 120.083 120.400 0.084 0.000 2.295 212 K HA 0.584 4.904 4.320 -0.000 0.000 0.239 212 K C -0.393 176.097 176.600 -0.183 0.000 0.991 212 K CA -0.917 55.327 56.287 -0.071 0.000 0.845 212 K CB 1.272 33.702 32.500 -0.117 0.000 1.197 212 K HN 0.099 nan 8.250 nan 0.000 0.441 213 Q N 1.407 120.973 119.800 -0.391 0.000 2.293 213 Q HA 0.376 4.716 4.340 -0.000 0.000 0.261 213 Q C -1.175 174.468 176.000 -0.596 0.000 0.960 213 Q CA -0.342 55.270 55.803 -0.319 0.000 0.882 213 Q CB 1.242 29.878 28.738 -0.170 0.000 1.275 213 Q HN 0.496 nan 8.270 nan 0.000 0.445 214 Y N -0.004 120.304 120.300 0.014 0.000 2.492 214 Y HA 0.242 4.792 4.550 -0.000 0.000 0.346 214 Y C -0.034 175.874 175.900 0.013 0.000 0.997 214 Y CA -0.955 57.154 58.100 0.015 0.000 1.025 214 Y CB 2.180 40.650 38.460 0.017 0.000 1.263 214 Y HN 0.472 nan 8.280 nan 0.000 0.454 215 Q N 2.323 122.218 119.800 0.159 0.000 2.296 215 Q HA 0.747 5.087 4.340 -0.000 0.000 0.257 215 Q C -1.052 175.006 176.000 0.097 0.000 0.942 215 Q CA -0.616 55.246 55.803 0.098 0.000 0.939 215 Q CB 1.035 29.810 28.738 0.061 0.000 1.198 215 Q HN 0.804 nan 8.270 nan 0.000 0.429 216 A N 3.668 126.528 122.820 0.068 0.000 2.310 216 A HA 0.623 4.943 4.320 -0.000 0.000 0.299 216 A C -0.938 176.655 177.584 0.015 0.000 1.147 216 A CA -0.558 51.494 52.037 0.024 0.000 0.818 216 A CB 1.123 20.108 19.000 -0.026 0.000 1.096 216 A HN 0.589 nan 8.150 nan 0.000 0.495 217 V N 3.925 123.840 119.914 0.003 0.000 2.482 217 V HA 0.283 4.403 4.120 -0.000 0.000 0.295 217 V C -0.496 175.583 176.094 -0.025 0.000 1.026 217 V CA -0.056 62.254 62.300 0.018 0.000 0.856 217 V CB 1.364 33.216 31.823 0.048 0.000 1.001 217 V HN 0.748 nan 8.190 nan 0.000 0.424 218 I N 5.820 126.364 120.570 -0.042 0.000 2.282 218 I HA 0.352 4.522 4.170 -0.000 0.000 0.290 218 I C 0.144 176.291 176.117 0.051 0.000 1.090 218 I CA -0.222 61.016 61.300 -0.103 0.000 1.231 218 I CB 0.711 38.592 38.000 -0.198 0.000 1.434 218 I HN 0.471 nan 8.210 nan 0.000 0.487 219 I N 5.346 125.975 120.570 0.099 0.000 2.664 219 I HA -0.029 4.141 4.170 -0.000 0.000 0.284 219 I C 1.750 177.960 176.117 0.155 0.000 1.154 219 I CA 0.352 61.748 61.300 0.159 0.000 1.402 219 I CB 0.912 39.089 38.000 0.295 0.000 1.395 219 I HN 0.706 nan 8.210 nan 0.000 0.545 220 G N 4.242 113.115 108.800 0.121 0.000 2.418 220 G HA2 -0.127 3.833 3.960 -0.000 0.000 0.217 220 G HA3 -0.127 3.833 3.960 -0.000 0.000 0.217 220 G C 0.488 175.485 174.900 0.162 0.000 1.158 220 G CA 0.929 46.117 45.100 0.148 0.000 0.771 220 G HN 0.691 nan 8.290 nan 0.000 0.545 221 S N -1.854 113.894 115.700 0.080 0.000 3.208 221 S HA -0.031 4.439 4.470 -0.000 0.000 0.204 221 S C -0.395 174.164 174.600 -0.067 0.000 0.467 221 S CA -0.011 58.178 58.200 -0.018 0.000 0.712 221 S CB -1.107 61.921 63.200 -0.287 0.000 0.789 221 S HN 1.040 nan 8.310 nan 0.000 0.704 222 I N 2.105 122.703 120.570 0.047 0.000 3.658 222 I HA 0.603 4.773 4.170 -0.000 0.000 0.328 222 I C 0.805 177.115 176.117 0.323 0.000 1.567 222 I CA -0.554 60.834 61.300 0.147 0.000 1.078 222 I CB 0.347 38.411 38.000 0.108 0.000 1.267 222 I HN 0.621 nan 8.210 nan 0.000 0.495 223 G N 1.201 110.131 108.800 0.215 0.000 2.503 223 G HA2 0.491 4.451 3.960 -0.000 0.000 0.257 223 G HA3 0.491 4.451 3.960 -0.000 0.000 0.257 223 G C -0.420 174.796 174.900 0.526 0.000 1.214 223 G CA -0.304 44.966 45.100 0.284 0.000 0.839 223 G HN 0.073 nan 8.290 nan 0.000 0.559 224 V N 2.826 122.949 119.914 0.348 0.000 2.364 224 V HA 0.146 4.265 4.120 -0.000 0.000 0.272 224 V C -0.084 176.189 176.094 0.299 0.000 1.036 224 V CA -1.116 61.362 62.300 0.297 0.000 0.880 224 V CB 0.920 32.770 31.823 0.045 0.000 0.991 224 V HN 0.607 nan 8.190 nan 0.000 0.460 225 N N 6.055 124.972 118.700 0.360 0.000 2.520 225 N HA 0.295 5.035 4.740 -0.000 0.000 0.273 225 N C -2.540 173.113 175.510 0.238 0.000 1.155 225 N CA -1.544 51.711 53.050 0.341 0.000 0.967 225 N CB 0.737 39.484 38.487 0.434 0.000 1.092 225 N HN 0.380 nan 8.380 nan 0.000 0.457 226 P HA 0.040 nan 4.420 nan 0.000 0.258 226 P C 0.805 178.232 177.300 0.212 0.000 1.172 226 P CA 0.843 64.051 63.100 0.180 0.000 0.762 226 P CB 0.290 32.094 31.700 0.174 0.000 0.764 227 G N 2.597 111.464 108.800 0.111 0.000 2.279 227 G HA2 -0.208 3.752 3.960 -0.000 0.000 0.223 227 G HA3 -0.208 3.752 3.960 -0.000 0.000 0.223 227 G C 0.456 175.293 174.900 -0.106 0.000 1.015 227 G CA -0.098 45.060 45.100 0.096 0.000 0.621 227 G HN 0.840 nan 8.290 nan 0.000 0.506 228 A N 0.892 123.545 122.820 -0.277 0.000 2.548 228 A HA 0.480 4.800 4.320 -0.000 0.000 0.247 228 A C 0.584 178.093 177.584 -0.126 0.000 1.067 228 A CA 1.345 53.164 52.037 -0.362 0.000 0.757 228 A CB 0.120 19.040 19.000 -0.133 0.000 0.996 228 A HN 0.709 nan 8.150 nan 0.000 0.504 229 K N 2.883 123.233 120.400 -0.083 0.000 2.297 229 K HA 0.423 4.743 4.320 -0.000 0.000 0.286 229 K C 0.254 176.821 176.600 -0.055 0.000 1.053 229 K CA -0.298 55.962 56.287 -0.046 0.000 0.940 229 K CB 0.317 32.811 32.500 -0.011 0.000 1.019 229 K HN 0.726 nan 8.250 nan 0.000 0.475 230 L N 3.530 124.706 121.223 -0.079 0.000 2.556 230 L HA 0.166 4.506 4.340 -0.000 0.000 0.226 230 L C -0.247 176.572 176.870 -0.084 0.000 1.089 230 L CA -0.196 54.590 54.840 -0.091 0.000 0.864 230 L CB 0.836 42.804 42.059 -0.151 0.000 1.067 230 L HN 0.317 nan 8.230 nan 0.000 0.477 231 V N 0.237 120.108 119.914 -0.071 0.000 2.448 231 V HA 0.274 4.394 4.120 -0.000 0.000 0.295 231 V C -0.494 175.578 176.094 -0.036 0.000 1.025 231 V CA -0.848 61.420 62.300 -0.055 0.000 0.859 231 V CB 1.481 33.271 31.823 -0.055 0.000 0.988 231 V HN 0.271 nan 8.190 nan 0.000 0.431 232 D N 2.258 122.640 120.400 -0.029 0.000 2.723 232 D HA -0.173 4.467 4.640 -0.000 0.000 0.236 232 D C 0.344 176.641 176.300 -0.004 0.000 1.138 232 D CA 0.583 54.575 54.000 -0.013 0.000 0.676 232 D CB -0.607 40.189 40.800 -0.006 0.000 1.069 232 D HN 0.711 nan 8.370 nan 0.000 0.430 233 N N 1.082 119.773 118.700 -0.016 0.000 2.438 233 N HA -0.019 4.721 4.740 -0.000 0.000 0.267 233 N C 1.464 176.998 175.510 0.040 0.000 1.222 233 N CA -0.312 52.743 53.050 0.009 0.000 0.930 233 N CB 0.497 38.965 38.487 -0.032 0.000 1.083 233 N HN 0.060 nan 8.380 nan 0.000 0.476 234 I N 2.743 123.350 120.570 0.062 0.000 2.226 234 I HA -0.234 3.936 4.170 -0.000 0.000 0.245 234 I C 2.166 178.337 176.117 0.089 0.000 1.100 234 I CA 1.500 62.840 61.300 0.067 0.000 1.374 234 I CB -1.510 36.529 38.000 0.067 0.000 1.057 234 I HN 0.632 nan 8.210 nan 0.000 0.413 235 T N -3.561 111.074 114.554 0.134 0.000 3.037 235 T HA -0.057 4.293 4.350 -0.000 0.000 0.252 235 T C 0.891 175.700 174.700 0.183 0.000 1.073 235 T CA 0.197 62.391 62.100 0.158 0.000 1.091 235 T CB -0.217 68.775 68.868 0.207 0.000 0.935 235 T HN 0.386 nan 8.240 nan 0.000 0.488 236 Y N 1.721 122.007 120.300 -0.024 0.000 2.490 236 Y HA 0.333 4.883 4.550 -0.000 0.000 0.346 236 Y C -2.472 173.349 175.900 -0.132 0.000 1.023 236 Y CA -2.798 55.203 58.100 -0.163 0.000 1.142 236 Y CB 1.472 39.630 38.460 -0.502 0.000 1.126 236 Y HN 0.032 nan 8.280 nan 0.000 0.647 237 P HA -0.208 nan 4.420 nan 0.000 0.216 237 P C 0.435 177.687 177.300 -0.080 0.000 1.154 237 P CA 1.835 64.932 63.100 -0.006 0.000 0.865 237 P CB 0.203 31.918 31.700 0.025 0.000 0.789 238 K N -1.056 119.311 120.400 -0.055 0.000 2.504 238 K HA 0.129 4.448 4.320 -0.000 0.000 0.199 238 K C 1.706 178.110 176.600 -0.327 0.000 1.028 238 K CA -0.175 56.050 56.287 -0.103 0.000 1.164 238 K CB -0.508 31.996 32.500 0.006 0.000 0.877 238 K HN 0.194 nan 8.250 nan 0.000 0.508 239 I N 1.038 121.141 120.570 -0.777 0.000 2.151 239 I HA -0.363 3.807 4.170 -0.000 0.000 0.243 239 I C 2.145 178.093 176.117 -0.282 0.000 1.080 239 I CA 1.560 62.198 61.300 -1.103 0.000 1.339 239 I CB -0.003 37.290 38.000 -1.179 0.000 1.039 239 I HN 0.227 nan 8.210 nan 0.000 0.409 240 A N 0.015 122.774 122.820 -0.102 0.000 1.898 240 A HA -0.276 4.044 4.320 -0.000 0.000 0.216 240 A C 2.283 179.893 177.584 0.042 0.000 1.181 240 A CA 1.796 53.902 52.037 0.115 0.000 0.620 240 A CB -0.768 18.293 19.000 0.101 0.000 0.819 240 A HN 0.662 nan 8.150 nan 0.000 0.442 241 E N -0.205 119.983 120.200 -0.021 0.000 2.110 241 E HA -0.248 4.101 4.350 -0.000 0.000 0.193 241 E C 1.165 177.752 176.600 -0.022 0.000 0.988 241 E CA 1.465 57.859 56.400 -0.009 0.000 0.804 241 E CB -0.131 29.556 29.700 -0.021 0.000 0.745 241 E HN 0.513 nan 8.360 nan 0.000 0.458 242 D N -0.484 119.872 120.400 -0.073 0.000 2.117 242 D HA -0.134 4.506 4.640 -0.000 0.000 0.198 242 D C 1.580 177.796 176.300 -0.139 0.000 0.982 242 D CA 0.958 54.911 54.000 -0.078 0.000 0.828 242 D CB -0.400 40.342 40.800 -0.097 0.000 0.967 242 D HN 0.311 nan 8.370 nan 0.000 0.464 243 Y N 1.339 121.445 120.300 -0.322 0.000 2.165 243 Y HA -0.169 4.381 4.550 -0.000 0.000 0.286 243 Y C 2.331 177.917 175.900 -0.525 0.000 1.155 243 Y CA 1.321 59.070 58.100 -0.585 0.000 1.164 243 Y CB 0.013 37.657 38.460 -1.359 0.000 0.978 243 Y HN -0.077 nan 8.280 nan 0.000 0.513 244 K N -1.153 119.105 120.400 -0.236 0.000 2.097 244 K HA -0.261 4.059 4.320 -0.000 0.000 0.206 244 K C 1.873 178.482 176.600 0.015 0.000 1.049 244 K CA 1.772 58.031 56.287 -0.046 0.000 0.933 244 K CB -0.368 32.182 32.500 0.083 0.000 0.717 244 K HN 0.369 nan 8.250 nan 0.000 0.442 245 H N 0.711 119.741 119.070 -0.067 0.000 2.357 245 H HA 0.002 4.558 4.556 -0.000 0.000 0.301 245 H C 1.841 177.133 175.328 -0.060 0.000 1.082 245 H CA 1.911 57.930 56.048 -0.049 0.000 1.342 245 H CB -0.032 29.698 29.762 -0.052 0.000 1.389 245 H HN -0.010 nan 8.280 nan 0.000 0.511 246 S N -0.120 115.482 115.700 -0.163 0.000 2.382 246 S HA -0.117 4.353 4.470 -0.000 0.000 0.228 246 S C 2.286 176.783 174.600 -0.171 0.000 1.027 246 S CA 1.327 59.406 58.200 -0.202 0.000 0.991 246 S CB -0.242 62.864 63.200 -0.157 0.000 0.823 246 S HN 0.405 nan 8.310 nan 0.000 0.469 247 I N 1.379 121.880 120.570 -0.115 0.000 2.179 247 I HA -0.231 3.939 4.170 -0.000 0.000 0.242 247 I C 2.560 178.632 176.117 -0.074 0.000 1.088 247 I CA 1.289 62.557 61.300 -0.053 0.000 1.357 247 I CB -0.285 37.737 38.000 0.037 0.000 1.051 247 I HN 0.254 nan 8.210 nan 0.000 0.409 248 K N 0.881 121.223 120.400 -0.096 0.000 2.057 248 K HA -0.167 4.153 4.320 -0.000 0.000 0.207 248 K C 2.077 178.583 176.600 -0.156 0.000 1.049 248 K CA 1.469 57.695 56.287 -0.101 0.000 0.931 248 K CB 0.029 32.480 32.500 -0.082 0.000 0.714 248 K HN 0.106 nan 8.250 nan 0.000 0.440 249 V N 1.640 121.395 119.914 -0.265 0.000 2.295 249 V HA -0.246 3.874 4.120 -0.000 0.000 0.246 249 V C 2.312 178.299 176.094 -0.178 0.000 1.049 249 V CA 1.608 63.757 62.300 -0.253 0.000 1.024 249 V CB -0.323 31.294 31.823 -0.342 0.000 0.648 249 V HN 0.322 nan 8.190 nan 0.000 0.447 250 L N -0.437 120.696 121.223 -0.150 0.000 2.109 250 L HA -0.122 4.217 4.340 -0.000 0.000 0.207 250 L C 2.476 179.293 176.870 -0.088 0.000 1.086 250 L CA 1.423 56.198 54.840 -0.110 0.000 0.760 250 L CB -0.589 41.427 42.059 -0.071 0.000 0.910 250 L HN 0.369 nan 8.230 nan 0.000 0.437 251 E N -0.078 120.076 120.200 -0.077 0.000 2.409 251 E HA -0.072 4.278 4.350 -0.000 0.000 0.198 251 E C 0.870 177.433 176.600 -0.061 0.000 1.024 251 E CA 0.583 56.946 56.400 -0.062 0.000 0.861 251 E CB 0.126 29.797 29.700 -0.048 0.000 0.788 251 E HN 0.522 nan 8.360 nan 0.000 0.521 255 R N 2.685 123.153 120.500 -0.053 0.000 2.522 255 R HA 0.400 4.740 4.340 -0.000 0.000 0.284 255 R C -1.329 174.962 176.300 -0.015 0.000 1.032 255 R CA 0.573 56.658 56.100 -0.024 0.000 1.049 255 R CB 0.637 30.931 30.300 -0.010 0.000 0.956 255 R HN 0.604 nan 8.270 nan 0.000 0.422 256 c N 6.456 125.056 118.600 0.001 0.000 2.660 256 c HA 0.417 4.987 4.570 -0.000 0.000 0.336 256 c C -0.050 174.074 174.090 0.057 0.000 1.058 256 c CA -0.633 55.709 56.329 0.021 0.000 1.368 256 c CB 0.298 42.798 42.510 -0.017 0.000 1.884 256 c HN 0.963 nan 8.230 nan 0.000 0.454 257 D N 2.565 123.028 120.400 0.106 0.000 2.414 257 D HA 0.189 4.829 4.640 -0.000 0.000 0.237 257 D C 0.410 176.792 176.300 0.136 0.000 0.975 257 D CA 0.962 55.059 54.000 0.161 0.000 0.917 257 D CB 0.262 41.245 40.800 0.305 0.000 1.061 257 D HN 0.542 nan 8.370 nan 0.000 0.480 258 I N 2.305 122.947 120.570 0.120 0.000 2.287 258 I HA 0.073 4.243 4.170 -0.000 0.000 0.290 258 I C -0.528 175.666 176.117 0.129 0.000 1.069 258 I CA -0.710 60.644 61.300 0.089 0.000 1.237 258 I CB 0.600 38.614 38.000 0.024 0.000 1.418 258 I HN -0.171 nan 8.210 nan 0.000 0.481 259 F N 8.904 128.844 119.950 -0.015 0.000 2.434 259 F HA 0.517 5.044 4.527 -0.000 0.000 0.358 259 F C -0.791 174.875 175.800 -0.223 0.000 1.136 259 F CA -0.448 57.523 58.000 -0.047 0.000 1.157 259 F CB 0.038 39.059 39.000 0.036 0.000 1.167 259 F HN 0.211 nan 8.300 nan 0.000 0.539 260 L N 4.454 125.473 121.223 -0.340 0.000 2.250 260 L HA 0.976 5.316 4.340 -0.000 0.000 0.252 260 L C 0.173 176.757 176.870 -0.476 0.000 1.054 260 L CA -1.024 53.238 54.840 -0.962 0.000 0.856 260 L CB 2.130 43.716 42.059 -0.788 0.000 1.443 260 L HN 0.673 nan 8.230 nan 0.000 0.427 261 G N -1.179 107.445 108.800 -0.293 0.000 2.550 261 G HA2 0.337 4.297 3.960 -0.000 0.000 0.293 261 G HA3 0.337 4.297 3.960 -0.000 0.000 0.293 261 G C -0.012 175.074 174.900 0.311 0.000 1.402 261 G CA 0.274 45.447 45.100 0.122 0.000 0.784 261 G HN 0.577 nan 8.290 nan 0.000 0.482 262 S N -1.036 114.807 115.700 0.238 0.000 2.481 262 S HA 0.101 4.571 4.470 -0.000 0.000 0.231 262 S C 0.590 175.260 174.600 0.116 0.000 0.996 262 S CA 0.653 58.918 58.200 0.108 0.000 0.942 262 S CB -0.202 62.848 63.200 -0.251 0.000 0.768 262 S HN 0.567 nan 8.310 nan 0.000 0.520 263 H N -0.335 118.915 119.070 0.301 0.000 2.589 263 H HA 0.574 5.130 4.556 -0.000 0.000 0.351 263 H C 1.102 176.491 175.328 0.102 0.000 1.074 263 H CA -0.060 56.126 56.048 0.230 0.000 1.203 263 H CB 1.992 31.880 29.762 0.209 0.000 1.558 263 H HN 0.206 nan 8.280 nan 0.000 0.522 264 A N 3.033 125.877 122.820 0.039 0.000 1.917 264 A HA -0.187 4.133 4.320 -0.000 0.000 0.219 264 A C 2.360 179.593 177.584 -0.585 0.000 1.182 264 A CA 2.069 53.834 52.037 -0.453 0.000 0.633 264 A CB -1.047 17.736 19.000 -0.362 0.000 0.819 264 A HN 0.836 nan 8.150 nan 0.000 0.448 265 G N -1.054 107.624 108.800 -0.204 0.000 2.498 265 G HA2 -0.173 3.787 3.960 -0.000 0.000 0.219 265 G HA3 -0.173 3.787 3.960 -0.000 0.000 0.219 265 G C 1.522 176.328 174.900 -0.157 0.000 1.119 265 G CA 1.106 46.113 45.100 -0.155 0.000 0.766 265 G HN 0.526 nan 8.290 nan 0.000 0.552 266 M N -0.186 119.323 119.600 -0.153 0.000 2.175 266 M HA 0.111 4.590 4.480 -0.000 0.000 0.264 266 M C 1.647 177.694 176.300 -0.420 0.000 1.063 266 M CA 1.147 56.288 55.300 -0.265 0.000 1.119 266 M CB -0.074 32.405 32.600 -0.201 0.000 1.377 266 M HN 0.443 nan 8.290 nan 0.000 0.415 267 F N -2.042 117.568 119.950 -0.567 0.000 2.735 267 F HA 0.441 4.968 4.527 -0.000 0.000 0.304 267 F C -0.158 175.443 175.800 -0.331 0.000 1.119 267 F CA -0.934 56.582 58.000 -0.807 0.000 1.280 267 F CB -0.368 37.835 39.000 -1.328 0.000 0.994 267 F HN -0.011 nan 8.300 nan 0.000 0.520 268 D N 1.453 121.585 120.400 -0.447 0.000 2.699 268 D HA -0.234 4.406 4.640 -0.000 0.000 0.239 268 D C 0.986 177.061 176.300 -0.375 0.000 1.136 268 D CA 0.819 54.635 54.000 -0.306 0.000 0.668 268 D CB -1.058 39.668 40.800 -0.123 0.000 1.060 268 D HN 0.506 nan 8.370 nan 0.000 0.429 269 L N 1.103 121.904 121.223 -0.704 0.000 1.990 269 L HA -0.197 4.143 4.340 -0.000 0.000 0.213 269 L C 2.243 179.029 176.870 -0.141 0.000 1.072 269 L CA 2.400 56.952 54.840 -0.480 0.000 0.755 269 L CB -0.432 41.118 42.059 -0.849 0.000 0.889 269 L HN 0.247 nan 8.230 nan 0.000 0.432 270 K N -0.397 119.924 120.400 -0.132 0.000 2.001 270 K HA -0.199 4.120 4.320 -0.000 0.000 0.214 270 K C 1.977 178.637 176.600 0.100 0.000 1.050 270 K CA 1.897 58.243 56.287 0.098 0.000 0.934 270 K CB -0.496 32.045 32.500 0.068 0.000 0.718 270 K HN 0.456 nan 8.250 nan 0.000 0.443 271 N N 0.965 119.660 118.700 -0.008 0.000 2.188 271 N HA -0.129 4.610 4.740 -0.000 0.000 0.184 271 N C 1.568 177.027 175.510 -0.085 0.000 1.018 271 N CA 1.164 54.195 53.050 -0.032 0.000 0.858 271 N CB -0.022 38.434 38.487 -0.052 0.000 0.989 271 N HN 0.240 nan 8.380 nan 0.000 0.426 272 K N -0.064 120.234 120.400 -0.169 0.000 2.148 272 K HA -0.129 4.191 4.320 -0.000 0.000 0.204 272 K C 1.906 178.349 176.600 -0.262 0.000 1.050 272 K CA 0.679 56.731 56.287 -0.392 0.000 0.942 272 K CB -0.184 31.779 32.500 -0.896 0.000 0.724 272 K HN 0.182 nan 8.250 nan 0.000 0.446 273 Y N 1.312 121.552 120.300 -0.099 0.000 2.200 273 Y HA -0.218 4.332 4.550 -0.000 0.000 0.290 273 Y C 1.892 177.741 175.900 -0.084 0.000 1.137 273 Y CA 0.950 59.016 58.100 -0.056 0.000 1.163 273 Y CB -0.194 38.307 38.460 0.068 0.000 0.988 273 Y HN -0.257 nan 8.280 nan 0.000 0.518 274 V N 0.575 120.451 119.914 -0.064 0.000 2.295 274 V HA -0.346 3.774 4.120 -0.000 0.000 0.246 274 V C 2.460 178.442 176.094 -0.187 0.000 1.049 274 V CA 2.164 64.386 62.300 -0.130 0.000 1.024 274 V CB -0.818 30.989 31.823 -0.028 0.000 0.648 274 V HN 0.446 nan 8.190 nan 0.000 0.447 275 L N -0.854 120.274 121.223 -0.158 0.000 2.083 275 L HA -0.193 4.146 4.340 -0.000 0.000 0.209 275 L C 2.465 179.239 176.870 -0.159 0.000 1.083 275 L CA 1.192 55.947 54.840 -0.142 0.000 0.752 275 L CB -0.660 41.315 42.059 -0.139 0.000 0.899 275 L HN 0.345 nan 8.230 nan 0.000 0.433 276 L N -0.348 120.752 121.223 -0.205 0.000 2.012 276 L HA -0.194 4.146 4.340 -0.000 0.000 0.210 276 L C 2.572 179.312 176.870 -0.217 0.000 1.073 276 L CA 1.863 56.602 54.840 -0.169 0.000 0.748 276 L CB -0.588 41.388 42.059 -0.138 0.000 0.891 276 L HN 0.087 nan 8.230 nan 0.000 0.431 277 S N -0.473 115.003 115.700 -0.374 0.000 2.440 277 S HA -0.142 4.328 4.470 -0.000 0.000 0.238 277 S C 1.648 176.153 174.600 -0.157 0.000 1.010 277 S CA 1.131 59.150 58.200 -0.302 0.000 0.972 277 S CB -0.334 62.633 63.200 -0.389 0.000 0.774 277 S HN 0.499 nan 8.310 nan 0.000 0.501 278 K N 0.327 120.646 120.400 -0.134 0.000 2.444 278 K HA 0.191 4.510 4.320 -0.000 0.000 0.193 278 K C 1.222 177.790 176.600 -0.054 0.000 1.024 278 K CA 0.532 56.770 56.287 -0.081 0.000 1.077 278 K CB 0.175 32.630 32.500 -0.073 0.000 0.833 278 K HN 0.411 nan 8.250 nan 0.000 0.517 279 G N 2.005 110.774 108.800 -0.053 0.000 2.136 279 G HA2 -0.280 3.679 3.960 -0.000 0.000 0.242 279 G HA3 -0.280 3.679 3.960 -0.000 0.000 0.242 279 G C -0.029 174.868 174.900 -0.006 0.000 0.989 279 G CA -0.016 45.074 45.100 -0.017 0.000 0.682 279 G HN 0.314 nan 8.290 nan 0.000 0.522 280 Q N 0.517 120.301 119.800 -0.027 0.000 2.421 280 Q HA 0.382 4.722 4.340 -0.000 0.000 0.255 280 Q C 0.914 176.912 176.000 -0.003 0.000 1.013 280 Q CA -0.001 55.789 55.803 -0.021 0.000 0.895 280 Q CB 0.220 28.930 28.738 -0.046 0.000 1.271 280 Q HN 0.555 nan 8.270 nan 0.000 0.460 281 N N 3.028 121.733 118.700 0.008 0.000 2.411 281 N HA -0.118 4.622 4.740 -0.000 0.000 0.261 281 N C -0.435 175.066 175.510 -0.015 0.000 1.248 281 N CA -0.234 52.829 53.050 0.021 0.000 0.885 281 N CB 0.233 38.739 38.487 0.033 0.000 1.062 281 N HN 0.532 nan 8.380 nan 0.000 0.471 282 N N 3.449 122.133 118.700 -0.026 0.000 1.628 282 N HA -0.138 4.602 4.740 -0.000 0.000 0.321 282 N C -1.415 174.069 175.510 -0.042 0.000 1.268 282 N CA -0.398 52.638 53.050 -0.024 0.000 0.886 282 N CB 0.470 38.886 38.487 -0.118 0.000 1.182 282 N HN 0.499 nan 8.380 nan 0.000 0.495 283 P HA -0.096 nan 4.420 nan 0.000 0.230 283 P C 0.892 177.997 177.300 -0.326 0.000 1.158 283 P CA 0.852 63.814 63.100 -0.230 0.000 0.769 283 P CB -0.051 31.445 31.700 -0.340 0.000 0.807 284 F N -0.443 119.506 119.950 -0.002 0.000 2.710 284 F HA 0.020 4.547 4.527 -0.000 0.000 0.298 284 F C 1.362 177.146 175.800 -0.025 0.000 1.137 284 F CA 0.227 58.241 58.000 0.023 0.000 1.444 284 F CB -0.385 38.645 39.000 0.051 0.000 1.111 284 F HN -0.345 nan 8.300 nan 0.000 0.580 285 V N 1.509 121.423 119.914 -0.001 0.000 2.370 285 V HA 0.066 4.185 4.120 -0.000 0.000 0.257 285 V C -0.553 175.549 176.094 0.013 0.000 1.064 285 V CA 0.209 62.459 62.300 -0.084 0.000 0.975 285 V CB 0.436 32.088 31.823 -0.285 0.000 1.067 285 V HN 0.103 nan 8.190 nan 0.000 0.485 286 D N 6.796 127.252 120.400 0.093 0.000 2.846 286 D HA 0.286 4.926 4.640 -0.000 0.000 0.279 286 D C -1.294 175.072 176.300 0.110 0.000 1.222 286 D CA -1.276 52.793 54.000 0.116 0.000 0.769 286 D CB 1.537 42.444 40.800 0.178 0.000 1.299 286 D HN 0.244 nan 8.370 nan 0.000 0.537 287 P HA -0.137 nan 4.420 nan 0.000 0.218 287 P C 1.255 178.543 177.300 -0.019 0.000 1.148 287 P CA 1.014 64.130 63.100 0.028 0.000 0.822 287 P CB 0.385 32.114 31.700 0.048 0.000 0.784 288 T N -0.323 114.233 114.554 0.003 0.000 2.770 288 T HA -0.021 4.329 4.350 -0.000 0.000 0.263 288 T C 2.171 176.854 174.700 -0.028 0.000 1.039 288 T CA 1.710 63.804 62.100 -0.008 0.000 1.142 288 T CB -1.106 67.770 68.868 0.014 0.000 0.868 288 T HN 0.183 nan 8.240 nan 0.000 0.435 289 G N 0.013 108.818 108.800 0.008 0.000 2.422 289 G HA2 -0.244 3.716 3.960 -0.000 0.000 0.218 289 G HA3 -0.244 3.716 3.960 -0.000 0.000 0.218 289 G C 1.974 176.686 174.900 -0.314 0.000 1.146 289 G CA 0.976 46.096 45.100 0.034 0.000 0.769 289 G HN 0.563 nan 8.290 nan 0.000 0.547 290 c N 0.203 118.451 118.600 -0.588 0.000 2.432 290 c HA 0.064 4.634 4.570 -0.000 0.000 0.277 290 c C 2.779 176.600 174.090 -0.449 0.000 1.249 290 c CA 1.726 57.414 56.329 -1.068 0.000 1.725 290 c CB -0.760 41.399 42.510 -0.586 0.000 2.028 290 c HN 0.532 nan 8.230 nan 0.000 0.477 291 K N 0.430 120.695 120.400 -0.226 0.000 2.032 291 K HA -0.180 4.140 4.320 -0.000 0.000 0.209 291 K C 1.791 178.337 176.600 -0.091 0.000 1.048 291 K CA 2.244 58.458 56.287 -0.121 0.000 0.927 291 K CB -0.332 32.124 32.500 -0.073 0.000 0.712 291 K HN 0.488 nan 8.250 nan 0.000 0.441 292 N N -0.016 118.645 118.700 -0.066 0.000 2.120 292 N HA -0.192 4.548 4.740 -0.000 0.000 0.188 292 N C 1.658 177.174 175.510 0.009 0.000 1.024 292 N CA 1.194 54.236 53.050 -0.014 0.000 0.852 292 N CB -0.569 37.932 38.487 0.023 0.000 1.003 292 N HN 0.311 nan 8.380 nan 0.000 0.424 293 Y N 1.702 121.940 120.300 -0.102 0.000 2.145 293 Y HA -0.058 4.492 4.550 -0.000 0.000 0.286 293 Y C 2.208 178.108 175.900 0.001 0.000 1.145 293 Y CA 1.291 59.386 58.100 -0.009 0.000 1.148 293 Y CB -0.474 38.004 38.460 0.029 0.000 0.981 293 Y HN -0.041 nan 8.280 nan 0.000 0.507 294 I N 0.187 120.681 120.570 -0.127 0.000 2.226 294 I HA -0.294 3.876 4.170 -0.000 0.000 0.245 294 I C 2.419 178.457 176.117 -0.132 0.000 1.100 294 I CA 1.974 63.188 61.300 -0.143 0.000 1.374 294 I CB -0.429 37.533 38.000 -0.062 0.000 1.057 294 I HN 0.288 nan 8.210 nan 0.000 0.413 295 E N 0.882 121.026 120.200 -0.092 0.000 2.072 295 E HA -0.306 4.044 4.350 -0.000 0.000 0.191 295 E C 2.100 178.666 176.600 -0.057 0.000 0.985 295 E CA 1.341 57.708 56.400 -0.056 0.000 0.801 295 E CB -0.060 29.616 29.700 -0.041 0.000 0.750 295 E HN 0.311 nan 8.360 nan 0.000 0.452 296 Q N 0.606 120.351 119.800 -0.092 0.000 2.050 296 Q HA -0.157 4.183 4.340 -0.000 0.000 0.202 296 Q C 1.732 177.674 176.000 -0.096 0.000 0.980 296 Q CA 1.890 57.646 55.803 -0.079 0.000 0.840 296 Q CB -0.032 28.664 28.738 -0.071 0.000 0.898 296 Q HN 0.061 nan 8.270 nan 0.000 0.424 297 K N -0.010 120.258 120.400 -0.221 0.000 2.148 297 K HA 0.028 4.348 4.320 -0.000 0.000 0.204 297 K C 1.933 178.546 176.600 0.022 0.000 1.050 297 K CA 1.108 57.306 56.287 -0.147 0.000 0.942 297 K CB -0.640 31.682 32.500 -0.298 0.000 0.724 297 K HN 0.319 nan 8.250 nan 0.000 0.446 298 A N 2.136 124.976 122.820 0.033 0.000 1.898 298 A HA -0.163 4.157 4.320 -0.000 0.000 0.216 298 A C 1.895 179.640 177.584 0.269 0.000 1.181 298 A CA 1.479 53.617 52.037 0.169 0.000 0.620 298 A CB -0.363 18.706 19.000 0.114 0.000 0.819 298 A HN 0.263 nan 8.150 nan 0.000 0.442 299 N N 0.562 119.344 118.700 0.136 0.000 2.244 299 N HA -0.108 4.632 4.740 -0.000 0.000 0.183 299 N C 0.969 176.546 175.510 0.113 0.000 1.016 299 N CA 1.394 54.519 53.050 0.124 0.000 0.866 299 N CB -0.427 38.086 38.487 0.043 0.000 0.980 299 N HN 0.417 nan 8.380 nan 0.000 0.430 300 D N 0.292 120.740 120.400 0.081 0.000 2.144 300 D HA -0.121 4.519 4.640 -0.000 0.000 0.199 300 D C 1.674 177.993 176.300 0.031 0.000 0.984 300 D CA 0.455 54.483 54.000 0.048 0.000 0.834 300 D CB -0.391 40.435 40.800 0.043 0.000 0.955 300 D HN 0.215 nan 8.370 nan 0.000 0.465 301 F N 0.362 120.276 119.950 -0.060 0.000 2.102 301 F HA -0.219 4.307 4.527 -0.000 0.000 0.298 301 F C 2.010 177.666 175.800 -0.238 0.000 1.105 301 F CA 1.277 59.151 58.000 -0.211 0.000 1.239 301 F CB -0.598 38.251 39.000 -0.252 0.000 0.991 301 F HN -0.069 nan 8.300 nan 0.000 0.474 302 Y N 0.451 120.585 120.300 -0.278 0.000 2.352 302 Y HA -0.154 4.396 4.550 -0.000 0.000 0.292 302 Y C 2.605 178.334 175.900 -0.285 0.000 1.136 302 Y CA 1.804 59.696 58.100 -0.347 0.000 1.227 302 Y CB -0.881 37.525 38.460 -0.090 0.000 0.991 302 Y HN 0.044 nan 8.280 nan 0.000 0.545 303 T N -0.700 113.807 114.554 -0.078 0.000 2.777 303 T HA -0.189 4.161 4.350 -0.000 0.000 0.266 303 T C 1.726 176.335 174.700 -0.152 0.000 1.040 303 T CA 1.612 63.667 62.100 -0.076 0.000 1.141 303 T CB -0.140 68.707 68.868 -0.036 0.000 0.868 303 T HN 0.227 nan 8.240 nan 0.000 0.444 304 E N 0.998 121.058 120.200 -0.232 0.000 2.106 304 E HA -0.052 4.297 4.350 -0.000 0.000 0.192 304 E C 1.973 178.373 176.600 -0.333 0.000 0.984 304 E CA 0.599 56.851 56.400 -0.248 0.000 0.806 304 E CB -0.538 29.013 29.700 -0.249 0.000 0.750 304 E HN 0.307 nan 8.360 nan 0.000 0.458 305 L N 1.170 122.062 121.223 -0.552 0.000 2.046 305 L HA -0.123 4.216 4.340 -0.000 0.000 0.208 305 L C 2.279 178.985 176.870 -0.275 0.000 1.077 305 L CA 2.202 56.722 54.840 -0.533 0.000 0.747 305 L CB -0.655 40.898 42.059 -0.844 0.000 0.896 305 L HN 0.133 nan 8.230 nan 0.000 0.432 306 K N -0.303 119.976 120.400 -0.202 0.000 2.032 306 K HA -0.281 4.039 4.320 -0.000 0.000 0.209 306 K C 2.351 178.895 176.600 -0.093 0.000 1.048 306 K CA 1.959 58.184 56.287 -0.103 0.000 0.927 306 K CB -0.240 32.224 32.500 -0.060 0.000 0.712 306 K HN 0.337 nan 8.250 nan 0.000 0.441 307 K N 0.476 120.815 120.400 -0.103 0.000 2.063 307 K HA -0.195 4.125 4.320 -0.000 0.000 0.208 307 K C 2.137 178.691 176.600 -0.077 0.000 1.048 307 K CA 1.788 58.029 56.287 -0.077 0.000 0.928 307 K CB 0.039 32.495 32.500 -0.074 0.000 0.713 307 K HN 0.299 nan 8.250 nan 0.000 0.442 308 Q N -0.197 119.540 119.800 -0.105 0.000 2.172 308 Q HA -0.113 4.227 4.340 -0.000 0.000 0.200 308 Q C 1.545 177.499 176.000 -0.075 0.000 0.964 308 Q CA 1.182 56.930 55.803 -0.091 0.000 0.855 308 Q CB 0.240 28.909 28.738 -0.116 0.000 0.918 308 Q HN 0.442 nan 8.270 nan 0.000 0.444 309 E N -0.464 119.687 120.200 -0.083 0.000 2.318 309 E HA -0.053 4.297 4.350 -0.000 0.000 0.193 309 E C 1.315 177.889 176.600 -0.042 0.000 0.998 309 E CA 1.383 57.746 56.400 -0.061 0.000 0.859 309 E CB 0.497 30.159 29.700 -0.063 0.000 0.812 309 E HN 0.324 nan 8.360 nan 0.000 0.492 310 T N -3.143 111.386 114.554 -0.042 0.000 3.130 310 T HA 0.233 4.583 4.350 -0.000 0.000 0.288 310 T C 0.740 175.423 174.700 -0.027 0.000 0.936 310 T CA -0.069 62.013 62.100 -0.030 0.000 0.897 310 T CB 0.672 69.525 68.868 -0.026 0.000 1.178 310 T HN 0.054 nan 8.240 nan 0.000 0.543 311 G N 0.000 108.781 108.800 -0.032 0.000 5.446 311 G HA2 0.000 3.960 3.960 -0.000 0.000 0.244 311 G HA3 0.000 3.960 3.960 -0.000 0.000 0.244 311 G CA 0.000 45.084 45.100 -0.026 0.000 0.502 311 G HN 0.000 nan 8.290 nan 0.000 0.925