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 2j3u_1_B DATA FIRST_RESID 71 DATA SEQUENCE NPcLTGPRTc KDLLDRGHFL SGWHTIYLPD cRPLTVLcDM DTDGGGWTVF DATA SEQUENCE QRRVDGSVDF YRDWATYKQG FGSRLGEFWL GNDNIHALTA QGTSELRTDL DATA SEQUENCE VDFEDNYQFA KYRSFKVADE AEKYNLVLGA FVEGSAGDSL TFHNNQSFST DATA SEQUENCE KDQDNDLNTG NcAVMFQGAW WYKNcHTSNL NGRYLRGTHG SFANGINWKS DATA SEQUENCE GKGYNYSYKV SEMKVRPA 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 71 N HA 0.000 nan 4.740 nan 0.000 0.220 71 N C 0.000 175.419 175.510 -0.152 0.000 1.280 71 N CA 0.000 52.999 53.050 -0.086 0.000 0.885 71 N CB 0.000 38.449 38.487 -0.063 0.000 1.341 72 P HA 0.100 nan 4.420 nan 0.000 0.242 72 P C 1.353 178.210 177.300 -0.738 0.000 1.197 72 P CA 0.204 63.117 63.100 -0.313 0.000 0.765 72 P CB 0.158 31.753 31.700 -0.174 0.000 0.936 73 c N -0.234 117.957 118.600 -0.682 0.000 2.446 73 c HA -0.035 4.534 4.570 -0.002 0.000 0.277 73 c C 2.670 176.520 174.090 -0.400 0.000 1.275 73 c CA 0.420 56.298 56.329 -0.752 0.000 1.727 73 c CB -1.642 40.687 42.510 -0.302 0.000 2.010 73 c HN 0.118 nan 8.230 nan 0.000 0.486 74 L N 0.823 121.898 121.223 -0.247 0.000 2.240 74 L HA -0.014 4.324 4.340 -0.002 0.000 0.211 74 L C 2.719 179.511 176.870 -0.130 0.000 1.106 74 L CA 1.951 56.703 54.840 -0.145 0.000 0.793 74 L CB -0.705 41.294 42.059 -0.099 0.000 0.927 74 L HN 0.601 nan 8.230 nan 0.000 0.446 75 T N -3.683 110.777 114.554 -0.158 0.000 3.037 75 T HA 0.147 4.496 4.350 -0.002 0.000 0.251 75 T C 1.066 175.709 174.700 -0.096 0.000 1.079 75 T CA 0.237 62.274 62.100 -0.105 0.000 1.067 75 T CB -0.091 68.727 68.868 -0.083 0.000 0.948 75 T HN 0.183 nan 8.240 nan 0.000 0.496 76 G N 3.027 111.722 108.800 -0.175 0.000 2.572 76 G HA2 0.541 4.500 3.960 -0.002 0.000 0.261 76 G HA3 0.541 4.500 3.960 -0.002 0.000 0.261 76 G C -2.626 172.312 174.900 0.064 0.000 1.197 76 G CA -1.426 43.650 45.100 -0.040 0.000 0.870 76 G HN 0.223 nan 8.290 nan 0.000 0.548 77 P HA 0.235 nan 4.420 nan 0.000 0.275 77 P C -0.089 177.273 177.300 0.104 0.000 1.228 77 P CA -0.410 62.721 63.100 0.052 0.000 0.786 77 P CB 1.479 33.160 31.700 -0.030 0.000 0.927 78 R N 0.185 120.708 120.500 0.038 0.000 2.307 78 R HA 0.197 4.536 4.340 -0.002 0.000 0.200 78 R C 0.917 177.215 176.300 -0.003 0.000 0.893 78 R CA 0.552 56.678 56.100 0.043 0.000 1.042 78 R CB -0.460 29.854 30.300 0.025 0.000 1.059 78 R HN 0.658 nan 8.270 nan 0.000 0.530 79 T N -4.760 109.773 114.554 -0.036 0.000 2.816 79 T HA 0.191 4.540 4.350 -0.002 0.000 0.299 79 T C 0.963 175.602 174.700 -0.101 0.000 1.230 79 T CA -0.733 61.332 62.100 -0.060 0.000 1.007 79 T CB 1.440 70.270 68.868 -0.062 0.000 1.289 79 T HN -0.031 nan 8.240 nan 0.000 0.508 80 c N 0.486 119.021 118.600 -0.107 0.000 2.419 80 c HA 0.064 4.633 4.570 -0.002 0.000 0.281 80 c C 2.674 176.663 174.090 -0.169 0.000 1.336 80 c CA 1.018 57.256 56.329 -0.152 0.000 1.770 80 c CB -1.267 41.180 42.510 -0.104 0.000 1.929 80 c HN 1.027 nan 8.230 nan 0.000 0.509 81 K N 0.961 121.270 120.400 -0.152 0.000 2.103 81 K HA -0.136 4.182 4.320 -0.002 0.000 0.204 81 K C 1.395 177.914 176.600 -0.135 0.000 1.052 81 K CA 1.604 57.796 56.287 -0.158 0.000 0.945 81 K CB -0.152 32.248 32.500 -0.167 0.000 0.722 81 K HN 0.344 nan 8.250 nan 0.000 0.443 82 D N 1.084 121.413 120.400 -0.118 0.000 2.123 82 D HA -0.175 4.463 4.640 -0.002 0.000 0.196 82 D C 1.918 178.143 176.300 -0.124 0.000 0.992 82 D CA 1.025 54.965 54.000 -0.101 0.000 0.833 82 D CB -0.138 40.617 40.800 -0.076 0.000 0.954 82 D HN 0.222 nan 8.370 nan 0.000 0.455 83 L N 0.009 121.118 121.223 -0.190 0.000 2.046 83 L HA -0.148 4.191 4.340 -0.002 0.000 0.208 83 L C 2.371 179.137 176.870 -0.174 0.000 1.077 83 L CA 0.503 55.177 54.840 -0.277 0.000 0.747 83 L CB -0.323 41.399 42.059 -0.561 0.000 0.896 83 L HN 0.072 nan 8.230 nan 0.000 0.432 84 L N -0.180 120.925 121.223 -0.197 0.000 2.046 84 L HA -0.216 4.123 4.340 -0.002 0.000 0.208 84 L C 1.874 178.602 176.870 -0.236 0.000 1.077 84 L CA 1.874 56.582 54.840 -0.219 0.000 0.747 84 L CB -0.592 41.384 42.059 -0.140 0.000 0.896 84 L HN 0.187 nan 8.230 nan 0.000 0.432 85 D N -0.312 120.000 120.400 -0.146 0.000 2.218 85 D HA -0.137 4.501 4.640 -0.002 0.000 0.204 85 D C 2.064 178.299 176.300 -0.108 0.000 0.976 85 D CA 1.067 55.003 54.000 -0.107 0.000 0.853 85 D CB -0.085 40.669 40.800 -0.075 0.000 0.939 85 D HN 0.388 nan 8.370 nan 0.000 0.481 86 R N -0.833 119.610 120.500 -0.096 0.000 2.310 86 R HA 0.291 4.630 4.340 -0.002 0.000 0.202 86 R C 1.132 177.331 176.300 -0.169 0.000 0.933 86 R CA 0.565 56.630 56.100 -0.060 0.000 1.054 86 R CB 0.587 30.916 30.300 0.047 0.000 0.985 86 R HN 0.149 nan 8.270 nan 0.000 0.489 87 G N 0.392 108.974 108.800 -0.364 0.000 2.154 87 G HA2 -0.219 3.739 3.960 -0.002 0.000 0.186 87 G HA3 -0.219 3.739 3.960 -0.002 0.000 0.186 87 G C -0.722 173.688 174.900 -0.817 0.000 1.000 87 G CA -0.599 44.094 45.100 -0.678 0.000 0.664 87 G HN 0.405 nan 8.290 nan 0.000 0.513 88 H N -0.005 118.739 119.070 -0.544 0.000 3.067 88 H HA 0.512 5.067 4.556 -0.002 0.000 0.265 88 H C 0.631 175.759 175.328 -0.334 0.000 1.234 88 H CA -0.356 55.503 56.048 -0.315 0.000 1.452 88 H CB 0.117 29.735 29.762 -0.240 0.000 1.527 88 H HN 0.170 nan 8.280 nan 0.000 0.486 89 F N 1.405 121.394 119.950 0.066 0.000 2.749 89 F HA 0.137 4.662 4.527 -0.002 0.000 0.300 89 F C -0.014 175.818 175.800 0.054 0.000 1.103 89 F CA -0.129 57.895 58.000 0.040 0.000 1.342 89 F CB 0.344 39.349 39.000 0.008 0.000 1.098 89 F HN 0.331 nan 8.300 nan 0.000 0.586 90 L N -0.214 121.149 121.223 0.233 0.000 2.309 90 L HA 0.363 4.702 4.340 -0.002 0.000 0.282 90 L C 0.538 177.511 176.870 0.171 0.000 1.036 90 L CA -0.723 54.221 54.840 0.175 0.000 0.806 90 L CB 1.282 43.430 42.059 0.147 0.000 1.220 90 L HN -0.191 nan 8.230 nan 0.000 0.429 91 S N 1.407 117.177 115.700 0.118 0.000 2.568 91 S HA 0.723 5.192 4.470 -0.002 0.000 0.282 91 S C 0.369 175.010 174.600 0.067 0.000 1.338 91 S CA 0.142 58.391 58.200 0.083 0.000 1.045 91 S CB 0.848 64.068 63.200 0.034 0.000 0.873 91 S HN 1.003 nan 8.310 nan 0.000 0.516 92 G N 0.482 109.286 108.800 0.007 0.000 2.321 92 G HA2 0.307 4.266 3.960 -0.002 0.000 0.298 92 G HA3 0.307 4.266 3.960 -0.002 0.000 0.298 92 G C -2.185 172.601 174.900 -0.190 0.000 1.385 92 G CA -1.185 43.872 45.100 -0.072 0.000 0.856 92 G HN 0.563 nan 8.290 nan 0.000 0.584 93 W N 0.670 121.864 121.300 -0.177 0.000 2.311 93 W HA 0.677 5.336 4.660 -0.002 0.000 0.310 93 W C 0.313 176.623 176.519 -0.348 0.000 1.274 93 W CA 0.254 57.494 57.345 -0.174 0.000 1.215 93 W CB 0.929 30.289 29.460 -0.167 0.000 1.227 93 W HN 0.576 nan 8.180 nan 0.000 0.523 94 H N 0.022 119.135 119.070 0.073 0.000 2.821 94 H HA 0.429 4.984 4.556 -0.002 0.000 0.373 94 H C -0.281 175.023 175.328 -0.039 0.000 1.165 94 H CA -1.045 54.993 56.048 -0.016 0.000 1.154 94 H CB 1.319 31.006 29.762 -0.125 0.000 1.765 94 H HN 0.074 nan 8.280 nan 0.000 0.549 95 T N 3.192 117.774 114.554 0.047 0.000 2.832 95 T HA 0.417 4.766 4.350 -0.002 0.000 0.296 95 T C 0.452 175.054 174.700 -0.162 0.000 0.968 95 T CA -0.399 61.642 62.100 -0.098 0.000 1.107 95 T CB -0.251 68.519 68.868 -0.164 0.000 0.916 95 T HN 0.457 nan 8.240 nan 0.000 0.517 96 I N -0.480 119.949 120.570 -0.235 0.000 3.067 96 I HA 0.683 4.852 4.170 -0.002 0.000 0.312 96 I C -1.444 174.422 176.117 -0.417 0.000 1.073 96 I CA -1.626 59.550 61.300 -0.205 0.000 1.016 96 I CB 1.746 39.695 38.000 -0.084 0.000 1.227 96 I HN 0.407 nan 8.210 nan 0.000 0.456 97 Y N 2.923 123.209 120.300 -0.023 0.000 2.356 97 Y HA 0.560 5.109 4.550 -0.002 0.000 0.334 97 Y C 0.036 175.924 175.900 -0.021 0.000 0.958 97 Y CA -0.622 57.467 58.100 -0.019 0.000 1.196 97 Y CB 1.326 39.774 38.460 -0.019 0.000 1.137 97 Y HN 0.362 nan 8.280 nan 0.000 0.485 98 L N 5.357 126.618 121.223 0.063 0.000 2.479 98 L HA 0.055 4.394 4.340 -0.002 0.000 0.270 98 L C -1.210 175.691 176.870 0.052 0.000 1.236 98 L CA -1.359 53.502 54.840 0.034 0.000 0.823 98 L CB 0.299 42.363 42.059 0.009 0.000 1.098 98 L HN 0.419 nan 8.230 nan 0.000 0.500 99 P HA -0.182 nan 4.420 nan 0.000 0.218 99 P C 0.345 177.660 177.300 0.024 0.000 1.146 99 P CA 1.251 64.359 63.100 0.014 0.000 0.813 99 P CB -0.046 31.648 31.700 -0.010 0.000 0.778 100 D N -3.044 117.375 120.400 0.032 0.000 2.336 100 D HA 0.034 4.673 4.640 -0.002 0.000 0.228 100 D C 0.305 176.637 176.300 0.054 0.000 1.120 100 D CA -0.656 53.366 54.000 0.037 0.000 0.839 100 D CB -1.259 39.563 40.800 0.036 0.000 0.932 100 D HN 0.069 nan 8.370 nan 0.000 0.509 101 c N -0.433 118.215 118.600 0.080 0.000 4.933 101 c HA -0.204 4.365 4.570 -0.002 0.000 0.249 101 c C 0.830 175.032 174.090 0.186 0.000 1.406 101 c CA 0.076 56.486 56.329 0.135 0.000 1.505 101 c CB -2.555 39.998 42.510 0.073 0.000 1.870 101 c HN 0.651 nan 8.230 nan 0.000 0.651 102 R N 2.356 122.919 120.500 0.104 0.000 2.421 102 R HA 0.259 4.598 4.340 -0.002 0.000 0.305 102 R C -2.012 174.290 176.300 0.004 0.000 1.039 102 R CA -0.508 55.629 56.100 0.062 0.000 1.003 102 R CB 0.625 30.943 30.300 0.029 0.000 0.959 102 R HN 0.350 nan 8.270 nan 0.000 0.427 103 P HA 0.019 nan 4.420 nan 0.000 0.271 103 P C -1.286 175.893 177.300 -0.202 0.000 1.216 103 P CA -0.199 62.711 63.100 -0.316 0.000 0.771 103 P CB 0.976 32.516 31.700 -0.266 0.000 0.864 104 L N 3.082 124.167 121.223 -0.229 0.000 2.470 104 L HA 0.392 4.731 4.340 -0.002 0.000 0.268 104 L C -0.559 176.250 176.870 -0.101 0.000 0.964 104 L CA -0.126 54.638 54.840 -0.125 0.000 0.839 104 L CB 1.975 43.984 42.059 -0.083 0.000 1.276 104 L HN 0.189 nan 8.230 nan 0.000 0.403 105 T N 4.862 119.385 114.554 -0.052 0.000 2.729 105 T HA 0.577 4.925 4.350 -0.002 0.000 0.296 105 T C -0.162 174.655 174.700 0.196 0.000 0.928 105 T CA -0.086 62.037 62.100 0.038 0.000 1.045 105 T CB 0.356 69.223 68.868 -0.003 0.000 0.902 105 T HN 0.562 nan 8.240 nan 0.000 0.500 106 V N 2.424 122.454 119.914 0.193 0.000 2.960 106 V HA 0.771 4.889 4.120 -0.002 0.000 0.315 106 V C -0.596 175.362 176.094 -0.226 0.000 1.087 106 V CA -1.486 60.862 62.300 0.079 0.000 0.982 106 V CB 1.796 33.605 31.823 -0.024 0.000 1.039 106 V HN 0.581 nan 8.190 nan 0.000 0.437 107 L N 3.086 123.776 121.223 -0.888 0.000 2.278 107 L HA 0.597 4.935 4.340 -0.002 0.000 0.287 107 L C -0.129 176.494 176.870 -0.412 0.000 1.072 107 L CA 0.220 54.373 54.840 -1.145 0.000 0.819 107 L CB -0.006 41.155 42.059 -1.497 0.000 1.176 107 L HN 0.940 nan 8.230 nan 0.000 0.435 108 c N 3.925 122.391 118.600 -0.223 0.000 2.330 108 c HA 0.358 4.927 4.570 -0.002 0.000 0.344 108 c C 0.125 174.195 174.090 -0.033 0.000 1.273 108 c CA -0.762 55.524 56.329 -0.073 0.000 1.879 108 c CB 0.547 43.027 42.510 -0.050 0.000 2.376 108 c HN 0.726 nan 8.230 nan 0.000 0.534 109 D N 3.579 124.005 120.400 0.043 0.000 2.443 109 D HA 0.260 4.899 4.640 -0.002 0.000 0.221 109 D C 0.527 176.919 176.300 0.154 0.000 1.097 109 D CA -0.289 53.763 54.000 0.087 0.000 0.865 109 D CB 0.702 41.551 40.800 0.081 0.000 1.034 109 D HN 0.352 nan 8.370 nan 0.000 0.511 110 M N 2.139 121.803 119.600 0.106 0.000 2.441 110 M HA 0.067 4.545 4.480 -0.002 0.000 0.244 110 M C 0.980 177.358 176.300 0.130 0.000 1.122 110 M CA 0.184 55.553 55.300 0.116 0.000 1.041 110 M CB -0.160 32.510 32.600 0.118 0.000 1.438 110 M HN 0.279 nan 8.290 nan 0.000 0.484 111 D N 0.626 121.088 120.400 0.103 0.000 2.259 111 D HA 0.008 4.647 4.640 -0.002 0.000 0.216 111 D C -0.062 176.264 176.300 0.045 0.000 0.961 111 D CA 0.875 54.911 54.000 0.060 0.000 0.878 111 D CB 0.579 41.395 40.800 0.027 0.000 1.009 111 D HN 0.087 nan 8.370 nan 0.000 0.490 112 T N 1.029 115.621 114.554 0.064 0.000 2.780 112 T HA 0.164 4.513 4.350 -0.002 0.000 0.294 112 T C -0.416 174.380 174.700 0.160 0.000 0.949 112 T CA -0.285 61.823 62.100 0.014 0.000 1.074 112 T CB 1.111 69.908 68.868 -0.118 0.000 0.910 112 T HN 0.072 nan 8.240 nan 0.000 0.501 113 D N 2.045 122.484 120.400 0.066 0.000 2.697 113 D HA -0.189 4.450 4.640 -0.002 0.000 0.238 113 D C 1.264 177.685 176.300 0.202 0.000 1.152 113 D CA 1.876 55.953 54.000 0.128 0.000 0.666 113 D CB -1.316 39.592 40.800 0.180 0.000 1.037 113 D HN 1.149 nan 8.370 nan 0.000 0.423 114 G N -1.140 107.717 108.800 0.094 0.000 2.267 114 G HA2 0.030 3.989 3.960 -0.002 0.000 0.257 114 G HA3 0.030 3.989 3.960 -0.002 0.000 0.257 114 G C 1.391 176.309 174.900 0.030 0.000 0.998 114 G CA 0.802 45.925 45.100 0.040 0.000 0.620 114 G HN 1.876 nan 8.290 nan 0.000 0.529 115 G N -1.201 107.664 108.800 0.108 0.000 2.855 115 G HA2 0.453 4.412 3.960 -0.002 0.000 0.352 115 G HA3 0.453 4.412 3.960 -0.002 0.000 0.352 115 G C 1.458 176.259 174.900 -0.164 0.000 1.415 115 G CA 1.208 46.362 45.100 0.089 0.000 0.871 115 G HN 2.580 nan 8.290 nan 0.000 0.543 116 G N -2.409 106.323 108.800 -0.113 0.000 2.141 116 G HA2 -0.118 3.841 3.960 -0.002 0.000 0.231 116 G HA3 -0.118 3.841 3.960 -0.002 0.000 0.231 116 G C 0.320 175.071 174.900 -0.248 0.000 0.984 116 G CA 0.825 45.793 45.100 -0.221 0.000 0.660 116 G HN 1.531 nan 8.290 nan 0.000 0.525 117 W N 0.750 122.016 121.300 -0.056 0.000 2.316 117 W HA 0.606 5.265 4.660 -0.002 0.000 0.321 117 W C 0.575 177.057 176.519 -0.063 0.000 1.203 117 W CA -0.335 56.979 57.345 -0.051 0.000 1.214 117 W CB 1.084 30.509 29.460 -0.059 0.000 1.169 117 W HN 0.025 nan 8.180 nan 0.000 0.561 118 T N 2.903 117.582 114.554 0.209 0.000 2.733 118 T HA 0.312 4.661 4.350 -0.002 0.000 0.294 118 T C -0.256 174.524 174.700 0.133 0.000 0.956 118 T CA -0.612 61.554 62.100 0.111 0.000 0.987 118 T CB 0.472 69.392 68.868 0.088 0.000 0.920 118 T HN 0.090 nan 8.240 nan 0.000 0.470 119 V N 5.899 125.837 119.914 0.039 0.000 2.432 119 V HA 0.229 4.347 4.120 -0.002 0.000 0.271 119 V C 0.671 176.846 176.094 0.136 0.000 1.046 119 V CA -0.203 62.093 62.300 -0.006 0.000 0.945 119 V CB -0.054 31.750 31.823 -0.033 0.000 0.992 119 V HN 0.982 nan 8.190 nan 0.000 0.471 120 F N 1.508 121.461 119.950 0.005 0.000 2.720 120 F HA 0.473 4.998 4.527 -0.002 0.000 0.301 120 F C 0.591 176.284 175.800 -0.178 0.000 1.103 120 F CA -0.084 57.891 58.000 -0.042 0.000 1.291 120 F CB 0.464 39.333 39.000 -0.219 0.000 1.086 120 F HN 0.428 nan 8.300 nan 0.000 0.592 121 Q N 2.072 121.549 119.800 -0.539 0.000 2.331 121 Q HA 0.468 4.807 4.340 -0.002 0.000 0.272 121 Q C -1.669 173.991 176.000 -0.568 0.000 1.062 121 Q CA -0.604 54.970 55.803 -0.381 0.000 0.806 121 Q CB 2.810 31.576 28.738 0.046 0.000 1.312 121 Q HN 0.533 nan 8.270 nan 0.000 0.431 122 R N 2.782 122.869 120.500 -0.689 0.000 2.533 122 R HA 0.505 4.844 4.340 -0.002 0.000 0.288 122 R C -1.255 174.907 176.300 -0.229 0.000 1.039 122 R CA -0.530 55.287 56.100 -0.472 0.000 0.909 122 R CB 1.179 31.164 30.300 -0.525 0.000 1.195 122 R HN 0.513 nan 8.270 nan 0.000 0.438 123 R N 3.093 123.498 120.500 -0.158 0.000 2.670 123 R HA 0.492 4.831 4.340 -0.002 0.000 0.289 123 R C -0.478 175.831 176.300 0.015 0.000 0.965 123 R CA -0.723 55.331 56.100 -0.077 0.000 0.899 123 R CB 2.044 32.302 30.300 -0.070 0.000 1.173 123 R HN 0.490 nan 8.270 nan 0.000 0.456 124 V N 0.511 120.444 119.914 0.032 0.000 3.071 124 V HA -0.038 4.081 4.120 -0.002 0.000 0.244 124 V C -0.374 175.703 176.094 -0.028 0.000 1.644 124 V CA 1.121 63.438 62.300 0.028 0.000 1.090 124 V CB 0.716 32.549 31.823 0.017 0.000 0.981 124 V HN 0.882 nan 8.190 nan 0.000 0.422 125 D N -1.216 118.972 120.400 -0.354 0.000 2.475 125 D HA 0.217 4.856 4.640 -0.002 0.000 0.306 125 D C 1.259 177.012 176.300 -0.913 0.000 1.304 125 D CA 0.858 54.580 54.000 -0.462 0.000 0.862 125 D CB 0.276 40.993 40.800 -0.139 0.000 1.306 125 D HN 0.717 nan 8.370 nan 0.000 0.494 126 G N 0.952 108.952 108.800 -1.335 0.000 2.153 126 G HA2 -0.353 3.606 3.960 -0.002 0.000 0.252 126 G HA3 -0.353 3.606 3.960 -0.002 0.000 0.252 126 G C 1.108 175.887 174.900 -0.202 0.000 0.994 126 G CA 1.041 45.674 45.100 -0.778 0.000 0.698 126 G HN 0.868 nan 8.290 nan 0.000 0.521 127 S N -1.935 113.690 115.700 -0.126 0.000 2.489 127 S HA 0.407 4.876 4.470 -0.002 0.000 0.228 127 S C 0.836 175.481 174.600 0.075 0.000 0.995 127 S CA 0.871 59.068 58.200 -0.005 0.000 0.934 127 S CB 0.642 63.847 63.200 0.007 0.000 0.771 127 S HN 0.871 nan 8.310 nan 0.000 0.522 128 V N 2.534 122.544 119.914 0.160 0.000 2.495 128 V HA 0.413 4.531 4.120 -0.002 0.000 0.298 128 V C -0.683 175.613 176.094 0.337 0.000 1.031 128 V CA -1.001 61.444 62.300 0.241 0.000 0.871 128 V CB 1.653 33.672 31.823 0.326 0.000 0.988 128 V HN 0.257 nan 8.190 nan 0.000 0.432 129 D N 2.630 123.143 120.400 0.188 0.000 2.317 129 D HA 0.228 4.866 4.640 -0.002 0.000 0.252 129 D C 0.144 176.515 176.300 0.119 0.000 1.174 129 D CA 0.164 54.274 54.000 0.184 0.000 0.866 129 D CB 0.774 41.617 40.800 0.072 0.000 1.127 129 D HN 0.406 nan 8.370 nan 0.000 0.467 130 F N 2.427 122.474 119.950 0.162 0.000 2.695 130 F HA 0.107 4.633 4.527 -0.002 0.000 0.303 130 F C 0.436 176.386 175.800 0.251 0.000 1.091 130 F CA -0.509 57.634 58.000 0.238 0.000 1.300 130 F CB 0.209 39.439 39.000 0.382 0.000 1.071 130 F HN 0.395 nan 8.300 nan 0.000 0.578 131 Y N 3.434 123.831 120.300 0.162 0.000 2.623 131 Y HA 0.297 4.846 4.550 -0.003 0.000 0.341 131 Y C 0.169 176.089 175.900 0.034 0.000 1.292 131 Y CA -0.898 57.274 58.100 0.120 0.000 1.840 131 Y CB -0.815 37.694 38.460 0.082 0.000 1.865 131 Y HN -0.140 nan 8.280 nan 0.000 0.440 132 R N 1.420 121.898 120.500 -0.037 0.000 2.919 132 R HA 0.313 4.651 4.340 -0.002 0.000 0.260 132 R C -0.380 175.916 176.300 -0.006 0.000 1.067 132 R CA -0.882 55.109 56.100 -0.182 0.000 1.003 132 R CB 0.634 30.596 30.300 -0.563 0.000 1.192 132 R HN 0.518 nan 8.270 nan 0.000 0.488 133 D N -0.992 119.401 120.400 -0.011 0.000 2.451 133 D HA -0.012 4.627 4.640 -0.002 0.000 0.259 133 D C 0.973 177.431 176.300 0.263 0.000 1.201 133 D CA -0.631 53.428 54.000 0.098 0.000 1.028 133 D CB 0.555 41.390 40.800 0.058 0.000 1.095 133 D HN 0.500 nan 8.370 nan 0.000 0.539 134 W N 0.412 121.787 121.300 0.124 0.000 2.318 134 W HA -0.268 4.392 4.660 -0.001 0.000 0.313 134 W C 1.749 178.392 176.519 0.207 0.000 1.221 134 W CA 2.351 59.812 57.345 0.193 0.000 1.266 134 W CB -0.398 29.152 29.460 0.151 0.000 1.150 134 W HN 0.524 nan 8.180 nan 0.000 0.496 135 A N 0.190 123.188 122.820 0.296 0.000 1.972 135 A HA -0.174 4.145 4.320 -0.002 0.000 0.219 135 A C 1.913 179.548 177.584 0.086 0.000 1.169 135 A CA 2.339 54.483 52.037 0.179 0.000 0.635 135 A CB -1.127 17.979 19.000 0.176 0.000 0.810 135 A HN 0.324 nan 8.150 nan 0.000 0.446 136 T N -1.645 112.952 114.554 0.072 0.000 2.770 136 T HA -0.080 4.269 4.350 -0.002 0.000 0.263 136 T C 1.731 176.492 174.700 0.102 0.000 1.039 136 T CA 1.442 63.559 62.100 0.030 0.000 1.142 136 T CB -0.430 68.356 68.868 -0.136 0.000 0.868 136 T HN 0.505 nan 8.240 nan 0.000 0.435 137 Y N 1.782 122.115 120.300 0.055 0.000 2.224 137 Y HA -0.115 4.434 4.550 -0.002 0.000 0.289 137 Y C 2.530 178.374 175.900 -0.093 0.000 1.146 137 Y CA 1.318 59.435 58.100 0.030 0.000 1.182 137 Y CB -0.169 38.179 38.460 -0.185 0.000 0.983 137 Y HN 0.121 nan 8.280 nan 0.000 0.524 138 K N 0.741 121.070 120.400 -0.118 0.000 2.032 138 K HA -0.281 4.038 4.320 -0.002 0.000 0.209 138 K C 1.926 178.497 176.600 -0.048 0.000 1.048 138 K CA 2.147 58.320 56.287 -0.190 0.000 0.927 138 K CB -0.203 32.235 32.500 -0.104 0.000 0.712 138 K HN 0.550 nan 8.250 nan 0.000 0.441 139 Q N -0.650 119.165 119.800 0.025 0.000 2.376 139 Q HA 0.183 4.522 4.340 -0.002 0.000 0.206 139 Q C 0.354 176.379 176.000 0.040 0.000 0.921 139 Q CA 0.379 56.203 55.803 0.035 0.000 0.911 139 Q CB 0.567 29.332 28.738 0.045 0.000 1.032 139 Q HN 0.325 nan 8.270 nan 0.000 0.510 140 G N 1.091 109.951 108.800 0.100 0.000 2.629 140 G HA2 0.060 4.018 3.960 -0.002 0.000 0.686 140 G HA3 0.060 4.018 3.960 -0.002 0.000 0.686 140 G C -0.710 174.247 174.900 0.095 0.000 1.232 140 G CA -0.471 44.664 45.100 0.059 0.000 0.803 140 G HN 0.586 nan 8.290 nan 0.000 0.638 141 F N -1.173 118.766 119.950 -0.019 0.000 2.741 141 F HA 0.906 5.432 4.527 -0.001 0.000 0.311 141 F C 0.655 176.429 175.800 -0.042 0.000 1.149 141 F CA 0.048 57.992 58.000 -0.093 0.000 0.930 141 F CB 1.100 39.969 39.000 -0.219 0.000 1.312 141 F HN 2.489 nan 8.300 nan 0.000 0.450 142 G N 0.712 109.607 108.800 0.159 0.000 2.378 142 G HA2 0.415 4.374 3.960 -0.002 0.000 0.198 142 G HA3 0.415 4.374 3.960 -0.002 0.000 0.198 142 G C -1.324 173.624 174.900 0.079 0.000 1.223 142 G CA -0.357 44.827 45.100 0.140 0.000 1.088 142 G HN 1.846 nan 8.290 nan 0.000 0.530 143 S N -1.235 114.537 115.700 0.120 0.000 2.546 143 S HA 0.611 5.080 4.470 -0.002 0.000 0.272 143 S C 1.048 175.623 174.600 -0.043 0.000 1.140 143 S CA 0.083 58.281 58.200 -0.004 0.000 0.920 143 S CB 1.658 64.877 63.200 0.033 0.000 1.083 143 S HN 0.794 nan 8.310 nan 0.000 0.476 144 R N 2.201 122.457 120.500 -0.406 0.000 2.241 144 R HA -0.006 4.333 4.340 -0.002 0.000 0.224 144 R C 0.985 177.231 176.300 -0.089 0.000 1.101 144 R CA 0.882 56.544 56.100 -0.730 0.000 0.995 144 R CB -0.402 28.951 30.300 -1.580 0.000 0.870 144 R HN 0.508 nan 8.270 nan 0.000 0.463 145 L N -1.016 120.186 121.223 -0.034 0.000 2.376 145 L HA 0.005 4.344 4.340 -0.002 0.000 0.219 145 L C 1.610 178.575 176.870 0.158 0.000 1.133 145 L CA 1.561 56.437 54.840 0.060 0.000 0.816 145 L CB -0.108 41.961 42.059 0.016 0.000 0.933 145 L HN 0.306 nan 8.230 nan 0.000 0.449 146 G N -2.270 106.668 108.800 0.231 0.000 3.364 146 G HA2 0.143 4.101 3.960 -0.002 0.000 0.137 146 G HA3 0.143 4.101 3.960 -0.002 0.000 0.137 146 G C -0.492 174.615 174.900 0.344 0.000 1.298 146 G CA -0.437 44.810 45.100 0.245 0.000 1.341 146 G HN 0.157 nan 8.290 nan 0.000 0.718 147 E N 0.118 120.501 120.200 0.305 0.000 2.214 147 E HA 0.621 4.970 4.350 -0.002 0.000 0.274 147 E C -1.166 175.712 176.600 0.464 0.000 0.977 147 E CA -0.612 55.984 56.400 0.327 0.000 0.827 147 E CB 2.145 32.047 29.700 0.338 0.000 1.130 147 E HN 0.500 nan 8.360 nan 0.000 0.394 148 F N -1.232 118.941 119.950 0.371 0.000 2.799 148 F HA 0.435 4.961 4.527 -0.002 0.000 0.316 148 F C -2.133 173.750 175.800 0.138 0.000 1.155 148 F CA -1.248 56.812 58.000 0.100 0.000 0.916 148 F CB 1.110 40.172 39.000 0.103 0.000 1.294 148 F HN 0.538 nan 8.300 nan 0.000 0.447 149 W N 5.911 126.973 121.300 -0.396 0.000 2.538 149 W HA 0.390 5.049 4.660 -0.001 0.000 0.322 149 W C -0.266 176.227 176.519 -0.043 0.000 1.028 149 W CA -0.911 56.274 57.345 -0.267 0.000 1.228 149 W CB 2.039 31.027 29.460 -0.785 0.000 1.356 149 W HN 0.886 nan 8.180 nan 0.000 0.452 150 L N 4.677 125.824 121.223 -0.126 0.000 2.127 150 L HA -0.014 4.324 4.340 -0.002 0.000 0.211 150 L C 0.964 177.714 176.870 -0.199 0.000 1.089 150 L CA 2.295 57.083 54.840 -0.086 0.000 0.757 150 L CB -0.412 41.620 42.059 -0.046 0.000 0.899 150 L HN 0.732 nan 8.230 nan 0.000 0.434 151 G N -1.361 107.208 108.800 -0.386 0.000 2.841 151 G HA2 -0.185 3.774 3.960 -0.002 0.000 0.684 151 G HA3 -0.185 3.774 3.960 -0.002 0.000 0.684 151 G C -0.112 174.655 174.900 -0.222 0.000 1.273 151 G CA -0.236 44.796 45.100 -0.114 0.000 0.811 151 G HN 0.046 nan 8.290 nan 0.000 0.631 152 N N 0.613 119.174 118.700 -0.231 0.000 2.166 152 N HA -0.076 4.663 4.740 -0.002 0.000 0.186 152 N C 1.626 176.886 175.510 -0.416 0.000 1.019 152 N CA 1.510 54.175 53.050 -0.641 0.000 0.856 152 N CB -0.042 37.428 38.487 -1.695 0.000 0.993 152 N HN 0.628 nan 8.380 nan 0.000 0.426 153 D N 0.801 121.093 120.400 -0.180 0.000 2.117 153 D HA -0.069 4.570 4.640 -0.002 0.000 0.197 153 D C 1.520 177.849 176.300 0.049 0.000 0.987 153 D CA 0.765 54.809 54.000 0.073 0.000 0.829 153 D CB -0.323 40.532 40.800 0.093 0.000 0.961 153 D HN 0.215 nan 8.370 nan 0.000 0.460 154 N N 0.469 119.146 118.700 -0.040 0.000 2.120 154 N HA -0.076 4.663 4.740 -0.002 0.000 0.188 154 N C 2.106 177.566 175.510 -0.084 0.000 1.024 154 N CA 0.494 53.512 53.050 -0.054 0.000 0.852 154 N CB -0.230 38.211 38.487 -0.077 0.000 1.003 154 N HN 0.284 nan 8.380 nan 0.000 0.424 155 I N 0.588 121.060 120.570 -0.162 0.000 2.315 155 I HA -0.252 3.917 4.170 -0.002 0.000 0.248 155 I C 2.474 178.535 176.117 -0.094 0.000 1.117 155 I CA 0.992 62.160 61.300 -0.221 0.000 1.404 155 I CB -0.415 37.326 38.000 -0.432 0.000 1.071 155 I HN 0.301 nan 8.210 nan 0.000 0.419 156 H N 1.643 120.661 119.070 -0.087 0.000 2.290 156 H HA -0.197 4.358 4.556 -0.002 0.000 0.298 156 H C 2.259 177.579 175.328 -0.014 0.000 1.087 156 H CA 1.831 57.873 56.048 -0.010 0.000 1.291 156 H CB 0.181 30.005 29.762 0.102 0.000 1.369 156 H HN 0.329 nan 8.280 nan 0.000 0.492 157 A N 1.263 124.025 122.820 -0.097 0.000 1.940 157 A HA -0.137 4.182 4.320 -0.002 0.000 0.219 157 A C 2.747 180.246 177.584 -0.142 0.000 1.176 157 A CA 1.424 53.375 52.037 -0.143 0.000 0.631 157 A CB -0.849 18.137 19.000 -0.023 0.000 0.814 157 A HN 0.469 nan 8.150 nan 0.000 0.446 158 L N -0.655 120.507 121.223 -0.102 0.000 2.217 158 L HA -0.077 4.262 4.340 -0.002 0.000 0.211 158 L C 2.413 179.245 176.870 -0.063 0.000 1.107 158 L CA 1.625 56.427 54.840 -0.063 0.000 0.783 158 L CB -0.140 41.899 42.059 -0.034 0.000 0.919 158 L HN 0.673 nan 8.230 nan 0.000 0.442 159 T N -5.693 108.796 114.554 -0.109 0.000 3.040 159 T HA 0.278 4.626 4.350 -0.002 0.000 0.266 159 T C 1.672 176.290 174.700 -0.137 0.000 1.005 159 T CA 0.369 62.422 62.100 -0.080 0.000 0.906 159 T CB 0.454 69.287 68.868 -0.058 0.000 1.082 159 T HN 0.110 nan 8.240 nan 0.000 0.531 160 A N 1.862 124.527 122.820 -0.258 0.000 1.940 160 A HA 0.016 4.335 4.320 -0.002 0.000 0.219 160 A C 1.250 178.758 177.584 -0.126 0.000 1.176 160 A CA 0.896 52.763 52.037 -0.284 0.000 0.631 160 A CB -0.353 18.345 19.000 -0.503 0.000 0.814 160 A HN 0.692 nan 8.150 nan 0.000 0.446 161 Q N -1.750 117.991 119.800 -0.098 0.000 2.337 161 Q HA 0.492 4.831 4.340 -0.002 0.000 0.266 161 Q C 0.400 176.379 176.000 -0.035 0.000 1.023 161 Q CA -0.222 55.549 55.803 -0.054 0.000 0.829 161 Q CB 1.815 30.526 28.738 -0.046 0.000 1.306 161 Q HN 0.779 nan 8.270 nan 0.000 0.449 162 G N 1.564 110.351 108.800 -0.022 0.000 2.598 162 G HA2 -0.239 3.719 3.960 -0.002 0.000 0.244 162 G HA3 -0.239 3.719 3.960 -0.002 0.000 0.244 162 G C -0.729 174.169 174.900 -0.002 0.000 1.302 162 G CA -0.398 44.695 45.100 -0.012 0.000 0.903 162 G HN 0.558 nan 8.290 nan 0.000 0.575 163 T N 0.855 115.413 114.554 0.007 0.000 2.847 163 T HA 0.648 4.997 4.350 -0.002 0.000 0.291 163 T C -0.280 174.446 174.700 0.044 0.000 0.998 163 T CA 0.084 62.201 62.100 0.028 0.000 0.967 163 T CB 1.578 70.463 68.868 0.029 0.000 0.954 163 T HN 0.779 nan 8.240 nan 0.000 0.441 164 S N 3.207 118.957 115.700 0.084 0.000 2.437 164 S HA 0.342 4.811 4.470 -0.002 0.000 0.305 164 S C 0.239 174.957 174.600 0.197 0.000 1.109 164 S CA -1.037 57.237 58.200 0.124 0.000 1.099 164 S CB 0.847 64.144 63.200 0.162 0.000 1.004 164 S HN 0.820 nan 8.310 nan 0.000 0.475 165 E N 2.225 122.538 120.200 0.187 0.000 2.349 165 E HA 0.505 4.854 4.350 -0.002 0.000 0.262 165 E C -0.780 176.053 176.600 0.388 0.000 1.088 165 E CA -0.797 55.769 56.400 0.276 0.000 0.899 165 E CB 0.705 30.554 29.700 0.248 0.000 1.044 165 E HN 0.332 nan 8.360 nan 0.000 0.420 166 L N 1.273 122.712 121.223 0.360 0.000 2.341 166 L HA 0.480 4.819 4.340 -0.002 0.000 0.278 166 L C -0.865 176.102 176.870 0.162 0.000 1.005 166 L CA -0.559 54.405 54.840 0.207 0.000 0.818 166 L CB 1.728 43.782 42.059 -0.008 0.000 1.259 166 L HN 0.650 nan 8.230 nan 0.000 0.418 167 R N 2.476 122.893 120.500 -0.139 0.000 2.599 167 R HA 0.687 5.025 4.340 -0.002 0.000 0.295 167 R C -1.298 174.825 176.300 -0.295 0.000 0.963 167 R CA -0.447 55.458 56.100 -0.324 0.000 0.883 167 R CB 1.775 31.486 30.300 -0.981 0.000 1.171 167 R HN 0.762 nan 8.270 nan 0.000 0.450 168 T N 3.072 117.517 114.554 -0.181 0.000 2.791 168 T HA 0.282 4.631 4.350 -0.002 0.000 0.288 168 T C -1.115 173.401 174.700 -0.307 0.000 0.999 168 T CA -0.709 61.225 62.100 -0.277 0.000 0.952 168 T CB 1.067 69.738 68.868 -0.328 0.000 0.938 168 T HN 0.415 nan 8.240 nan 0.000 0.444 169 D N 3.481 123.689 120.400 -0.321 0.000 2.256 169 D HA 0.500 5.138 4.640 -0.002 0.000 0.240 169 D C -0.513 175.585 176.300 -0.336 0.000 1.062 169 D CA -0.303 53.543 54.000 -0.257 0.000 0.832 169 D CB 2.030 42.703 40.800 -0.212 0.000 1.135 169 D HN 0.347 nan 8.370 nan 0.000 0.484 170 L N 1.458 122.450 121.223 -0.386 0.000 2.386 170 L HA 0.576 4.914 4.340 -0.002 0.000 0.271 170 L C -0.641 175.998 176.870 -0.384 0.000 0.993 170 L CA -1.018 53.481 54.840 -0.568 0.000 0.819 170 L CB 2.414 43.788 42.059 -1.143 0.000 1.294 170 L HN -0.019 nan 8.230 nan 0.000 0.414 171 V N 0.529 120.257 119.914 -0.310 0.000 2.577 171 V HA 0.361 4.480 4.120 -0.002 0.000 0.303 171 V C -0.730 175.330 176.094 -0.057 0.000 1.042 171 V CA -0.794 61.303 62.300 -0.339 0.000 0.872 171 V CB 1.915 33.342 31.823 -0.660 0.000 0.998 171 V HN 0.852 nan 8.190 nan 0.000 0.423 172 D N 2.428 122.846 120.400 0.030 0.000 2.451 172 D HA 0.273 4.912 4.640 -0.002 0.000 0.259 172 D C 0.422 176.707 176.300 -0.026 0.000 1.201 172 D CA -0.641 53.435 54.000 0.128 0.000 1.028 172 D CB 0.627 41.489 40.800 0.104 0.000 1.095 172 D HN 0.297 nan 8.370 nan 0.000 0.539 173 F N -1.088 118.951 119.950 0.148 0.000 2.802 173 F HA 0.129 4.655 4.527 -0.002 0.000 0.300 173 F C 1.442 177.276 175.800 0.057 0.000 1.168 173 F CA 0.284 58.332 58.000 0.080 0.000 1.433 173 F CB -0.007 39.032 39.000 0.066 0.000 1.115 173 F HN 0.324 nan 8.300 nan 0.000 0.582 174 E N -0.456 119.839 120.200 0.158 0.000 2.558 174 E HA 0.011 4.360 4.350 -0.002 0.000 0.205 174 E C -0.207 176.421 176.600 0.046 0.000 1.006 174 E CA 0.001 56.457 56.400 0.093 0.000 0.961 174 E CB 0.141 29.882 29.700 0.069 0.000 1.044 174 E HN 0.159 nan 8.360 nan 0.000 0.465 175 D N 1.146 121.547 120.400 0.001 0.000 3.041 175 D HA -0.137 4.502 4.640 -0.002 0.000 0.220 175 D C -0.829 175.481 176.300 0.017 0.000 1.157 175 D CA 0.483 54.474 54.000 -0.015 0.000 0.876 175 D CB -0.802 40.043 40.800 0.075 0.000 1.107 175 D HN 0.138 nan 8.370 nan 0.000 0.422 176 N N 0.838 119.525 118.700 -0.021 0.000 2.408 176 N HA 0.196 4.934 4.740 -0.002 0.000 0.257 176 N C -0.578 174.914 175.510 -0.029 0.000 1.064 176 N CA 0.037 53.109 53.050 0.036 0.000 0.952 176 N CB 0.432 38.933 38.487 0.023 0.000 1.093 176 N HN 0.205 nan 8.380 nan 0.000 0.490 177 Y N 1.207 121.515 120.300 0.013 0.000 2.308 177 Y HA 0.223 4.771 4.550 -0.002 0.000 0.329 177 Y C 0.796 176.710 175.900 0.023 0.000 1.111 177 Y CA -0.083 58.015 58.100 -0.003 0.000 1.179 177 Y CB 1.155 39.601 38.460 -0.024 0.000 1.201 177 Y HN 0.242 nan 8.280 nan 0.000 0.483 178 Q N 3.355 123.216 119.800 0.101 0.000 2.421 178 Q HA 0.560 4.899 4.340 -0.002 0.000 0.280 178 Q C -1.561 174.467 176.000 0.047 0.000 1.085 178 Q CA -1.009 54.836 55.803 0.071 0.000 0.807 178 Q CB 2.973 31.683 28.738 -0.046 0.000 1.405 178 Q HN 0.609 nan 8.270 nan 0.000 0.419 179 F N -0.889 118.956 119.950 -0.175 0.000 2.643 179 F HA 0.958 5.484 4.527 -0.002 0.000 0.314 179 F C -1.770 173.928 175.800 -0.170 0.000 1.096 179 F CA -1.208 56.651 58.000 -0.234 0.000 0.953 179 F CB 1.153 40.042 39.000 -0.185 0.000 1.345 179 F HN 0.533 nan 8.300 nan 0.000 0.468 180 A N 1.957 124.645 122.820 -0.221 0.000 2.449 180 A HA 0.765 5.084 4.320 -0.002 0.000 0.302 180 A C -1.506 176.096 177.584 0.031 0.000 1.048 180 A CA -0.909 51.056 52.037 -0.119 0.000 0.708 180 A CB 1.847 20.987 19.000 0.233 0.000 1.274 180 A HN 0.760 nan 8.150 nan 0.000 0.410 181 K N 1.111 121.407 120.400 -0.172 0.000 2.378 181 K HA 0.579 4.898 4.320 -0.002 0.000 0.252 181 K C -1.956 174.435 176.600 -0.349 0.000 0.931 181 K CA -0.306 55.937 56.287 -0.073 0.000 0.794 181 K CB 1.894 34.406 32.500 0.020 0.000 1.181 181 K HN 0.711 nan 8.250 nan 0.000 0.425 182 Y N 0.908 121.286 120.300 0.129 0.000 2.446 182 Y HA 0.312 4.861 4.550 -0.002 0.000 0.345 182 Y C 1.337 177.327 175.900 0.150 0.000 0.984 182 Y CA -0.817 57.380 58.100 0.161 0.000 1.058 182 Y CB 1.851 40.452 38.460 0.234 0.000 1.220 182 Y HN 0.541 nan 8.280 nan 0.000 0.455 183 R N 1.096 121.739 120.500 0.239 0.000 2.096 183 R HA -0.076 4.262 4.340 -0.002 0.000 0.235 183 R C -0.141 176.274 176.300 0.191 0.000 1.127 183 R CA 1.520 57.721 56.100 0.169 0.000 0.968 183 R CB 0.055 30.429 30.300 0.123 0.000 0.861 183 R HN 0.736 nan 8.270 nan 0.000 0.440 184 S N -1.991 113.851 115.700 0.237 0.000 2.579 184 S HA 0.552 5.021 4.470 -0.002 0.000 0.272 184 S C -1.156 173.618 174.600 0.290 0.000 1.141 184 S CA -1.000 57.330 58.200 0.216 0.000 0.843 184 S CB 1.998 65.276 63.200 0.131 0.000 1.122 184 S HN 0.192 nan 8.310 nan 0.000 0.468 185 F N 0.863 120.845 119.950 0.053 0.000 2.651 185 F HA 0.702 5.227 4.527 -0.002 0.000 0.329 185 F C -1.308 174.470 175.800 -0.037 0.000 1.186 185 F CA -0.294 57.701 58.000 -0.007 0.000 1.046 185 F CB 1.336 40.357 39.000 0.035 0.000 1.296 185 F HN 0.941 nan 8.300 nan 0.000 0.497 186 K N 5.868 125.887 120.400 -0.635 0.000 2.513 186 K HA 0.738 5.057 4.320 -0.002 0.000 0.251 186 K C -2.240 174.009 176.600 -0.584 0.000 0.939 186 K CA -0.745 55.266 56.287 -0.460 0.000 0.793 186 K CB 2.388 34.774 32.500 -0.190 0.000 1.241 186 K HN 0.501 nan 8.250 nan 0.000 0.431 187 V N 3.217 122.898 119.914 -0.387 0.000 2.448 187 V HA 0.542 4.661 4.120 -0.002 0.000 0.295 187 V C 0.229 176.429 176.094 0.177 0.000 1.025 187 V CA -0.716 61.497 62.300 -0.145 0.000 0.859 187 V CB 1.263 33.036 31.823 -0.083 0.000 0.988 187 V HN 0.990 nan 8.190 nan 0.000 0.431 188 A N 3.928 126.843 122.820 0.158 0.000 2.267 188 A HA 0.553 4.872 4.320 -0.002 0.000 0.271 188 A C 0.221 177.705 177.584 -0.166 0.000 1.131 188 A CA -0.314 51.788 52.037 0.107 0.000 0.818 188 A CB 0.187 19.201 19.000 0.024 0.000 1.118 188 A HN 0.968 nan 8.150 nan 0.000 0.501 189 D N -1.095 118.949 120.400 -0.592 0.000 2.414 189 D HA 0.052 4.691 4.640 -0.002 0.000 0.259 189 D C 0.819 176.760 176.300 -0.599 0.000 1.269 189 D CA 0.164 53.718 54.000 -0.744 0.000 1.028 189 D CB 0.130 40.531 40.800 -0.665 0.000 1.093 189 D HN 0.655 nan 8.370 nan 0.000 0.545 190 E N -0.771 119.075 120.200 -0.591 0.000 2.106 190 E HA -0.177 4.172 4.350 -0.002 0.000 0.192 190 E C 1.973 178.393 176.600 -0.299 0.000 0.984 190 E CA 0.969 56.945 56.400 -0.707 0.000 0.806 190 E CB -0.308 29.267 29.700 -0.209 0.000 0.750 190 E HN 0.526 nan 8.360 nan 0.000 0.458 191 A N 1.209 123.915 122.820 -0.190 0.000 1.978 191 A HA -0.173 4.146 4.320 -0.002 0.000 0.220 191 A C 1.655 179.181 177.584 -0.096 0.000 1.170 191 A CA 1.453 53.427 52.037 -0.106 0.000 0.636 191 A CB -0.235 18.720 19.000 -0.076 0.000 0.810 191 A HN 0.228 nan 8.150 nan 0.000 0.448 192 E N -0.528 119.596 120.200 -0.126 0.000 2.419 192 E HA 0.112 4.461 4.350 -0.002 0.000 0.190 192 E C -0.394 176.196 176.600 -0.016 0.000 1.040 192 E CA -0.032 56.332 56.400 -0.059 0.000 0.900 192 E CB -0.062 29.613 29.700 -0.042 0.000 1.054 192 E HN 0.624 nan 8.360 nan 0.000 0.462 193 K N 0.278 120.640 120.400 -0.064 0.000 3.071 193 K HA -0.231 4.088 4.320 -0.002 0.000 0.265 193 K C -0.909 175.861 176.600 0.285 0.000 1.060 193 K CA 0.486 56.862 56.287 0.149 0.000 0.767 193 K CB -2.002 30.643 32.500 0.241 0.000 1.241 193 K HN 0.217 nan 8.250 nan 0.000 0.486 194 Y N -2.158 118.283 120.300 0.236 0.000 3.589 194 Y HA -0.317 4.232 4.550 -0.002 0.000 0.218 194 Y C 0.775 176.888 175.900 0.355 0.000 1.234 194 Y CA 0.713 58.940 58.100 0.212 0.000 1.576 194 Y CB -2.346 36.181 38.460 0.112 0.000 1.487 194 Y HN 0.478 nan 8.280 nan 0.000 0.616 195 N N 0.968 119.855 118.700 0.312 0.000 2.292 195 N HA 0.046 4.784 4.740 -0.002 0.000 0.258 195 N C -0.062 175.493 175.510 0.075 0.000 1.261 195 N CA -0.014 53.172 53.050 0.228 0.000 0.845 195 N CB 0.412 38.961 38.487 0.104 0.000 1.064 195 N HN 0.365 nan 8.380 nan 0.000 0.471 196 L N 5.199 126.362 121.223 -0.100 0.000 2.290 196 L HA 0.292 4.631 4.340 -0.002 0.000 0.284 196 L C -0.912 175.772 176.870 -0.311 0.000 1.078 196 L CA -0.333 54.201 54.840 -0.510 0.000 0.815 196 L CB 1.164 42.597 42.059 -1.043 0.000 1.162 196 L HN 0.209 nan 8.230 nan 0.000 0.435 197 V N 6.859 126.576 119.914 -0.328 0.000 2.350 197 V HA 0.412 4.530 4.120 -0.002 0.000 0.285 197 V C -0.377 175.603 176.094 -0.190 0.000 1.014 197 V CA -0.553 61.631 62.300 -0.193 0.000 0.831 197 V CB 1.202 32.951 31.823 -0.123 0.000 1.000 197 V HN 0.643 nan 8.190 nan 0.000 0.433 198 L N 4.744 125.905 121.223 -0.104 0.000 2.322 198 L HA 0.916 5.255 4.340 -0.002 0.000 0.281 198 L C 0.678 177.600 176.870 0.086 0.000 1.014 198 L CA 0.399 55.232 54.840 -0.011 0.000 0.815 198 L CB 1.638 43.670 42.059 -0.045 0.000 1.247 198 L HN 0.655 nan 8.230 nan 0.000 0.421 199 G N 2.693 111.593 108.800 0.166 0.000 2.563 199 G HA2 0.561 4.520 3.960 -0.002 0.000 0.283 199 G HA3 0.561 4.520 3.960 -0.002 0.000 0.283 199 G C -0.580 174.490 174.900 0.284 0.000 1.309 199 G CA -0.310 44.903 45.100 0.188 0.000 1.022 199 G HN 1.000 nan 8.290 nan 0.000 0.501 200 A N -0.808 122.148 122.820 0.228 0.000 2.520 200 A HA 0.386 4.705 4.320 -0.002 0.000 0.235 200 A C -0.128 177.624 177.584 0.279 0.000 1.065 200 A CA -0.300 51.882 52.037 0.241 0.000 0.764 200 A CB -0.080 19.009 19.000 0.148 0.000 1.002 200 A HN 0.837 nan 8.150 nan 0.000 0.502 201 F N 3.458 123.472 119.950 0.106 0.000 2.504 201 F HA 0.313 4.839 4.527 -0.002 0.000 0.369 201 F C 0.886 176.603 175.800 -0.138 0.000 1.082 201 F CA 0.055 57.941 58.000 -0.190 0.000 1.216 201 F CB 0.600 39.533 39.000 -0.112 0.000 1.108 201 F HN 0.231 nan 8.300 nan 0.000 0.554 202 V N 4.529 123.965 119.914 -0.796 0.000 2.403 202 V HA 0.071 4.190 4.120 -0.002 0.000 0.239 202 V C 0.190 175.838 176.094 -0.744 0.000 1.041 202 V CA 1.485 63.459 62.300 -0.544 0.000 1.051 202 V CB -0.555 31.102 31.823 -0.276 0.000 0.704 202 V HN 0.867 nan 8.190 nan 0.000 0.472 203 E N -1.338 118.224 120.200 -1.063 0.000 2.432 203 E HA 0.566 4.915 4.350 -0.002 0.000 0.279 203 E C -0.660 175.460 176.600 -0.801 0.000 1.099 203 E CA -0.435 55.518 56.400 -0.745 0.000 0.859 203 E CB 1.685 31.250 29.700 -0.225 0.000 1.402 203 E HN 0.408 nan 8.360 nan 0.000 0.451 204 G N -0.003 108.451 108.800 -0.577 0.000 2.158 204 G HA2 0.209 4.167 3.960 -0.002 0.000 0.238 204 G HA3 0.209 4.167 3.960 -0.002 0.000 0.238 204 G C 0.090 174.668 174.900 -0.537 0.000 1.723 204 G CA -0.128 44.317 45.100 -1.092 0.000 0.911 204 G HN 0.794 nan 8.290 nan 0.000 0.741 205 S N 0.294 115.601 115.700 -0.654 0.000 2.481 205 S HA 0.189 4.658 4.470 -0.002 0.000 0.231 205 S C 2.291 176.830 174.600 -0.102 0.000 0.996 205 S CA 1.627 59.720 58.200 -0.179 0.000 0.942 205 S CB 0.311 63.508 63.200 -0.006 0.000 0.768 205 S HN 1.836 nan 8.310 nan 0.000 0.520 206 A N 1.371 124.084 122.820 -0.177 0.000 2.169 206 A HA 0.541 4.859 4.320 -0.002 0.000 0.212 206 A C 1.443 179.141 177.584 0.191 0.000 1.153 206 A CA 0.498 52.493 52.037 -0.070 0.000 0.756 206 A CB -1.203 17.544 19.000 -0.422 0.000 0.813 206 A HN 1.503 nan 8.150 nan 0.000 0.471 207 G N -0.515 108.369 108.800 0.140 0.000 2.860 207 G HA2 -0.118 3.840 3.960 -0.002 0.000 0.553 207 G HA3 -0.118 3.840 3.960 -0.002 0.000 0.553 207 G C -0.682 174.302 174.900 0.139 0.000 1.439 207 G CA -0.032 45.122 45.100 0.091 0.000 0.879 207 G HN 0.460 nan 8.290 nan 0.000 0.545 208 D N -0.120 120.055 120.400 -0.375 0.000 2.411 208 D HA 0.542 5.181 4.640 -0.002 0.000 0.225 208 D C 0.801 177.011 176.300 -0.150 0.000 1.156 208 D CA 0.141 53.930 54.000 -0.352 0.000 0.874 208 D CB 0.302 40.576 40.800 -0.877 0.000 1.034 208 D HN 0.336 nan 8.370 nan 0.000 0.502 209 S N 3.397 118.940 115.700 -0.261 0.000 2.624 209 S HA 0.154 4.622 4.470 -0.002 0.000 0.246 209 S C 0.712 175.014 174.600 -0.496 0.000 1.072 209 S CA -0.411 57.338 58.200 -0.752 0.000 1.045 209 S CB 0.415 62.613 63.200 -1.671 0.000 0.851 209 S HN 0.466 nan 8.310 nan 0.000 0.480 210 L N 0.157 121.377 121.223 -0.004 0.000 2.854 210 L HA 0.303 4.642 4.340 -0.002 0.000 0.249 210 L C 1.925 178.920 176.870 0.209 0.000 1.091 210 L CA 1.026 55.961 54.840 0.157 0.000 0.935 210 L CB -0.452 41.610 42.059 0.006 0.000 1.367 210 L HN 0.133 nan 8.230 nan 0.000 0.524 211 T N -0.099 114.597 114.554 0.236 0.000 2.759 211 T HA -0.239 4.110 4.350 -0.002 0.000 0.269 211 T C 1.608 176.409 174.700 0.168 0.000 1.042 211 T CA 2.138 64.364 62.100 0.210 0.000 1.140 211 T CB -0.483 68.524 68.868 0.232 0.000 0.864 211 T HN 0.347 nan 8.240 nan 0.000 0.455 212 F N 1.531 121.488 119.950 0.012 0.000 2.192 212 F HA -0.205 4.320 4.527 -0.002 0.000 0.301 212 F C 2.104 177.810 175.800 -0.157 0.000 1.079 212 F CA 1.449 59.390 58.000 -0.098 0.000 1.303 212 F CB -0.165 38.726 39.000 -0.183 0.000 1.024 212 F HN 0.347 nan 8.300 nan 0.000 0.494 213 H N -0.857 118.335 119.070 0.203 0.000 2.551 213 H HA 0.096 4.651 4.556 -0.002 0.000 0.271 213 H C 0.227 175.551 175.328 -0.007 0.000 0.984 213 H CA -0.037 56.096 56.048 0.141 0.000 1.164 213 H CB -0.633 29.293 29.762 0.273 0.000 1.437 213 H HN 0.171 nan 8.280 nan 0.000 0.550 214 N N 2.030 120.749 118.700 0.032 0.000 2.412 214 N HA -0.144 4.595 4.740 -0.002 0.000 0.254 214 N C 0.501 175.991 175.510 -0.034 0.000 1.232 214 N CA 0.480 53.511 53.050 -0.032 0.000 0.880 214 N CB 0.196 38.676 38.487 -0.011 0.000 1.076 214 N HN 0.136 nan 8.380 nan 0.000 0.458 215 N N 0.575 119.245 118.700 -0.050 0.000 2.776 215 N HA -0.191 4.548 4.740 -0.002 0.000 0.249 215 N C -1.556 173.978 175.510 0.041 0.000 1.111 215 N CA 0.690 53.732 53.050 -0.013 0.000 0.711 215 N CB -0.796 37.683 38.487 -0.015 0.000 1.065 215 N HN 0.582 nan 8.380 nan 0.000 0.556 216 Q N -0.165 119.694 119.800 0.099 0.000 2.309 216 Q HA 0.461 4.800 4.340 -0.002 0.000 0.264 216 Q C 0.055 176.260 176.000 0.340 0.000 1.008 216 Q CA -0.496 55.431 55.803 0.206 0.000 0.853 216 Q CB 1.597 30.504 28.738 0.282 0.000 1.314 216 Q HN 0.290 nan 8.270 nan 0.000 0.448 217 S N 1.181 117.066 115.700 0.308 0.000 2.576 217 S HA 0.175 4.644 4.470 -0.002 0.000 0.272 217 S C -0.024 174.867 174.600 0.483 0.000 1.352 217 S CA -0.318 58.114 58.200 0.387 0.000 1.021 217 S CB 0.185 63.548 63.200 0.273 0.000 0.887 217 S HN 0.444 nan 8.310 nan 0.000 0.542 218 F N 1.438 121.585 119.950 0.329 0.000 2.389 218 F HA 0.414 4.939 4.527 -0.002 0.000 0.337 218 F C 0.447 176.396 175.800 0.248 0.000 1.112 218 F CA 0.143 58.130 58.000 -0.022 0.000 1.192 218 F CB 0.706 39.596 39.000 -0.184 0.000 1.185 218 F HN 0.396 nan 8.300 nan 0.000 0.552 219 S N 2.050 117.526 115.700 -0.373 0.000 2.536 219 S HA 0.606 5.075 4.470 -0.002 0.000 0.287 219 S C -0.597 173.917 174.600 -0.144 0.000 1.101 219 S CA -0.687 57.527 58.200 0.024 0.000 0.950 219 S CB 1.799 65.102 63.200 0.171 0.000 1.056 219 S HN 0.814 nan 8.310 nan 0.000 0.481 220 T N -1.148 113.506 114.554 0.168 0.000 2.910 220 T HA 0.454 4.803 4.350 -0.002 0.000 0.287 220 T C 1.126 175.881 174.700 0.093 0.000 1.050 220 T CA -1.032 61.123 62.100 0.092 0.000 1.011 220 T CB 1.130 70.137 68.868 0.231 0.000 1.195 220 T HN 0.593 nan 8.240 nan 0.000 0.540 221 K N 0.577 120.985 120.400 0.013 0.000 2.113 221 K HA -0.185 4.134 4.320 -0.002 0.000 0.208 221 K C 1.078 177.679 176.600 0.002 0.000 1.047 221 K CA 2.129 58.404 56.287 -0.020 0.000 0.928 221 K CB -0.542 31.817 32.500 -0.235 0.000 0.716 221 K HN 0.729 nan 8.250 nan 0.000 0.446 222 D N -0.049 120.365 120.400 0.024 0.000 2.349 222 D HA -0.060 4.579 4.640 -0.002 0.000 0.214 222 D C 0.044 176.358 176.300 0.023 0.000 1.063 222 D CA 0.117 54.133 54.000 0.026 0.000 0.847 222 D CB 0.240 41.061 40.800 0.035 0.000 0.933 222 D HN 0.360 nan 8.370 nan 0.000 0.513 223 Q N 0.976 120.805 119.800 0.047 0.000 2.589 223 Q HA 0.115 4.453 4.340 -0.002 0.000 0.245 223 Q C -1.758 174.237 176.000 -0.008 0.000 0.931 223 Q CA -0.533 55.233 55.803 -0.061 0.000 0.730 223 Q CB 1.103 29.663 28.738 -0.298 0.000 1.315 223 Q HN -0.080 nan 8.270 nan 0.000 0.469 224 D N 2.636 123.029 120.400 -0.012 0.000 2.365 224 D HA 0.122 4.760 4.640 -0.002 0.000 0.237 224 D C -0.289 176.025 176.300 0.023 0.000 1.190 224 D CA 0.049 54.066 54.000 0.029 0.000 0.867 224 D CB 0.697 41.508 40.800 0.019 0.000 1.050 224 D HN 0.460 nan 8.370 nan 0.000 0.491 225 N N 3.045 121.787 118.700 0.070 0.000 2.235 225 N HA 0.063 4.802 4.740 -0.002 0.000 0.231 225 N C -0.320 175.265 175.510 0.125 0.000 1.177 225 N CA -0.329 52.767 53.050 0.076 0.000 0.874 225 N CB 0.508 39.051 38.487 0.095 0.000 1.097 225 N HN 0.553 nan 8.380 nan 0.000 0.518 226 D N -0.450 120.037 120.400 0.145 0.000 2.440 226 D HA 0.123 4.762 4.640 -0.002 0.000 0.269 226 D C 0.910 177.288 176.300 0.130 0.000 1.249 226 D CA -0.404 53.708 54.000 0.187 0.000 1.055 226 D CB 0.763 41.710 40.800 0.244 0.000 1.104 226 D HN -0.118 nan 8.370 nan 0.000 0.561 227 L N -0.823 120.480 121.223 0.134 0.000 2.818 227 L HA 0.224 4.562 4.340 -0.002 0.000 0.243 227 L C 0.680 177.600 176.870 0.083 0.000 1.185 227 L CA -0.311 54.581 54.840 0.088 0.000 0.988 227 L CB -0.688 41.410 42.059 0.065 0.000 1.292 227 L HN 0.429 nan 8.230 nan 0.000 0.519 228 N N 0.330 119.088 118.700 0.097 0.000 2.487 228 N HA 0.068 4.807 4.740 -0.002 0.000 0.292 228 N C 1.157 176.699 175.510 0.054 0.000 1.108 228 N CA 0.205 53.306 53.050 0.084 0.000 0.956 228 N CB 2.035 40.588 38.487 0.109 0.000 1.176 228 N HN 0.027 nan 8.380 nan 0.000 0.484 229 T N -0.526 114.053 114.554 0.041 0.000 2.962 229 T HA 0.059 4.408 4.350 -0.002 0.000 0.270 229 T C 1.110 175.819 174.700 0.016 0.000 1.088 229 T CA 0.670 62.785 62.100 0.024 0.000 1.127 229 T CB -0.125 68.753 68.868 0.018 0.000 0.883 229 T HN 0.494 nan 8.240 nan 0.000 0.493 230 G N 0.625 109.434 108.800 0.016 0.000 2.857 230 G HA2 0.465 4.424 3.960 -0.002 0.000 0.217 230 G HA3 0.465 4.424 3.960 -0.002 0.000 0.217 230 G C -0.952 173.948 174.900 -0.000 0.000 1.357 230 G CA -0.826 44.273 45.100 -0.002 0.000 1.033 230 G HN 0.269 nan 8.290 nan 0.000 0.571 231 N N -0.353 118.332 118.700 -0.025 0.000 2.558 231 N HA 0.149 4.888 4.740 -0.002 0.000 0.242 231 N C 1.096 176.559 175.510 -0.078 0.000 0.979 231 N CA -0.538 52.496 53.050 -0.026 0.000 0.931 231 N CB 0.918 39.396 38.487 -0.016 0.000 1.122 231 N HN 0.276 nan 8.380 nan 0.000 0.508 232 c N 2.054 120.599 118.600 -0.093 0.000 2.425 232 c HA -0.077 4.492 4.570 -0.002 0.000 0.277 232 c C 2.591 176.427 174.090 -0.423 0.000 1.280 232 c CA 1.133 57.326 56.329 -0.228 0.000 1.744 232 c CB -1.236 41.036 42.510 -0.397 0.000 1.989 232 c HN 0.834 nan 8.230 nan 0.000 0.491 233 A N 0.248 122.901 122.820 -0.278 0.000 1.930 233 A HA -0.062 4.257 4.320 -0.002 0.000 0.217 233 A C 2.273 179.943 177.584 0.143 0.000 1.175 233 A CA 2.018 54.071 52.037 0.026 0.000 0.627 233 A CB -0.572 18.544 19.000 0.193 0.000 0.815 233 A HN 0.382 nan 8.150 nan 0.000 0.443 234 V N -0.219 119.736 119.914 0.067 0.000 2.323 234 V HA -0.271 3.847 4.120 -0.002 0.000 0.244 234 V C 2.614 178.641 176.094 -0.113 0.000 1.041 234 V CA 2.096 64.448 62.300 0.086 0.000 1.025 234 V CB -0.707 31.144 31.823 0.048 0.000 0.656 234 V HN 0.558 nan 8.190 nan 0.000 0.451 235 M N -0.911 118.523 119.600 -0.277 0.000 2.149 235 M HA -0.145 4.334 4.480 -0.002 0.000 0.261 235 M C 1.448 177.269 176.300 -0.799 0.000 1.064 235 M CA 2.143 57.077 55.300 -0.609 0.000 1.102 235 M CB -0.212 31.854 32.600 -0.891 0.000 1.369 235 M HN 0.357 nan 8.290 nan 0.000 0.408 236 F N -0.501 119.389 119.950 -0.100 0.000 2.654 236 F HA 0.229 4.755 4.527 -0.001 0.000 0.303 236 F C 0.336 176.097 175.800 -0.064 0.000 1.099 236 F CA -0.462 57.498 58.000 -0.067 0.000 1.270 236 F CB -0.267 38.742 39.000 0.015 0.000 1.024 236 F HN 0.096 nan 8.300 nan 0.000 0.548 237 Q N 0.584 120.376 119.800 -0.014 0.000 2.439 237 Q HA -0.170 4.169 4.340 -0.002 0.000 0.325 237 Q C 0.523 176.579 176.000 0.094 0.000 1.372 237 Q CA 0.598 56.286 55.803 -0.191 0.000 0.909 237 Q CB -1.707 26.773 28.738 -0.430 0.000 1.167 237 Q HN 0.665 nan 8.270 nan 0.000 0.418 238 G N -1.008 107.994 108.800 0.336 0.000 2.871 238 G HA2 0.884 4.842 3.960 -0.002 0.000 0.282 238 G HA3 0.884 4.842 3.960 -0.002 0.000 0.282 238 G C -1.767 173.309 174.900 0.294 0.000 1.212 238 G CA -0.114 45.189 45.100 0.339 0.000 0.812 238 G HN 0.627 nan 8.290 nan 0.000 0.547 239 A N -1.166 121.666 122.820 0.020 0.000 2.488 239 A HA 0.738 5.057 4.320 -0.002 0.000 0.295 239 A C -1.560 175.549 177.584 -0.792 0.000 1.045 239 A CA -0.324 51.429 52.037 -0.473 0.000 0.703 239 A CB 0.968 19.352 19.000 -1.027 0.000 1.271 239 A HN 1.223 nan 8.150 nan 0.000 0.400 240 W N 2.219 122.470 121.300 -1.749 0.000 2.929 240 W HA 0.303 4.962 4.660 -0.003 0.000 0.363 240 W C -1.359 174.347 176.519 -1.355 0.000 1.168 240 W CA -0.715 55.668 57.345 -1.604 0.000 1.163 240 W CB 0.771 29.291 29.460 -1.568 0.000 1.455 240 W HN 0.749 nan 8.180 nan 0.000 0.568 241 W N 3.999 124.872 121.300 -0.712 0.000 1.395 241 W HA 0.141 4.800 4.660 -0.002 0.000 0.451 241 W C -0.596 176.030 176.519 0.177 0.000 0.619 241 W CA -0.250 56.972 57.345 -0.205 0.000 2.212 241 W CB -1.106 28.265 29.460 -0.150 0.000 1.537 241 W HN 0.030 nan 8.180 nan 0.000 0.275 242 Y N 1.483 122.023 120.300 0.399 0.000 2.597 242 Y HA -0.065 4.484 4.550 -0.002 0.000 0.336 242 Y C 1.410 177.551 175.900 0.402 0.000 1.216 242 Y CA 0.753 59.160 58.100 0.512 0.000 1.463 242 Y CB 0.884 39.543 38.460 0.331 0.000 1.303 242 Y HN 0.136 nan 8.280 nan 0.000 0.576 243 K N 0.971 121.713 120.400 0.571 0.000 3.233 243 K HA 0.169 4.488 4.320 -0.002 0.000 0.241 243 K C 0.138 176.893 176.600 0.259 0.000 1.172 243 K CA 0.136 56.582 56.287 0.265 0.000 1.272 243 K CB 0.368 32.838 32.500 -0.050 0.000 1.914 243 K HN 0.540 nan 8.250 nan 0.000 0.454 244 N N -0.008 118.860 118.700 0.280 0.000 2.628 244 N HA 0.214 4.952 4.740 -0.002 0.000 0.299 244 N C -0.796 174.863 175.510 0.248 0.000 1.834 244 N CA -0.226 52.964 53.050 0.234 0.000 0.871 244 N CB 0.238 38.815 38.487 0.151 0.000 1.377 244 N HN 0.329 nan 8.380 nan 0.000 0.493 245 c N -0.907 117.824 118.600 0.218 0.000 2.374 245 c HA 0.347 4.915 4.570 -0.002 0.000 0.412 245 c C 0.316 174.734 174.090 0.546 0.000 1.421 245 c CA -0.011 56.502 56.329 0.307 0.000 2.484 245 c CB -0.223 42.405 42.510 0.196 0.000 2.598 245 c HN 0.660 nan 8.230 nan 0.000 0.584 246 H N -0.998 118.182 119.070 0.183 0.000 3.042 246 H HA 0.290 4.845 4.556 -0.002 0.000 0.346 246 H C -0.528 174.757 175.328 -0.072 0.000 1.294 246 H CA 0.368 56.608 56.048 0.321 0.000 1.141 246 H CB 0.977 30.981 29.762 0.403 0.000 1.872 246 H HN 0.121 nan 8.280 nan 0.000 0.541 247 T N -0.852 113.819 114.554 0.195 0.000 3.003 247 T HA 0.229 4.578 4.350 -0.002 0.000 0.261 247 T C 0.237 174.944 174.700 0.012 0.000 1.003 247 T CA 0.376 62.432 62.100 -0.073 0.000 0.917 247 T CB -0.155 68.433 68.868 -0.468 0.000 1.084 247 T HN 0.648 nan 8.240 nan 0.000 0.522 248 S N 1.005 116.794 115.700 0.149 0.000 2.548 248 S HA 0.728 5.197 4.470 -0.002 0.000 0.286 248 S C -0.927 173.122 174.600 -0.918 0.000 1.098 248 S CA -0.835 57.197 58.200 -0.279 0.000 0.930 248 S CB 1.897 64.908 63.200 -0.315 0.000 1.070 248 S HN 0.104 nan 8.310 nan 0.000 0.480 249 N N 1.049 119.135 118.700 -1.024 0.000 2.639 249 N HA 0.262 5.001 4.740 -0.002 0.000 0.265 249 N C -0.240 174.747 175.510 -0.871 0.000 1.689 249 N CA -0.237 52.038 53.050 -1.291 0.000 0.813 249 N CB 0.042 37.902 38.487 -1.046 0.000 1.353 249 N HN 0.463 nan 8.380 nan 0.000 0.510 250 L N 0.122 120.700 121.223 -1.075 0.000 2.362 250 L HA 0.180 4.519 4.340 -0.002 0.000 0.219 250 L C 1.011 177.774 176.870 -0.178 0.000 1.134 250 L CA 0.973 55.597 54.840 -0.359 0.000 0.807 250 L CB -0.465 41.579 42.059 -0.025 0.000 0.927 250 L HN 0.354 nan 8.230 nan 0.000 0.447 251 N N -0.275 118.337 118.700 -0.148 0.000 2.276 251 N HA 0.108 4.847 4.740 -0.002 0.000 0.212 251 N C 0.922 176.479 175.510 0.079 0.000 1.127 251 N CA 0.312 53.415 53.050 0.089 0.000 0.834 251 N CB 0.242 38.940 38.487 0.352 0.000 1.014 251 N HN 0.228 nan 8.380 nan 0.000 0.491 252 G N 0.019 108.778 108.800 -0.068 0.000 2.553 252 G HA2 0.229 4.187 3.960 -0.002 0.000 0.278 252 G HA3 0.229 4.187 3.960 -0.002 0.000 0.278 252 G C 0.168 175.073 174.900 0.008 0.000 1.349 252 G CA -0.522 44.562 45.100 -0.027 0.000 1.037 252 G HN 0.140 nan 8.290 nan 0.000 0.508 253 R N -1.414 119.068 120.500 -0.030 0.000 2.594 253 R HA 0.079 4.418 4.340 -0.002 0.000 0.272 253 R C -0.862 175.437 176.300 -0.001 0.000 1.074 253 R CA -0.282 55.815 56.100 -0.004 0.000 1.105 253 R CB 0.674 30.928 30.300 -0.076 0.000 1.008 253 R HN 0.512 nan 8.270 nan 0.000 0.472 254 Y N 3.706 123.988 120.300 -0.030 0.000 2.568 254 Y HA 0.073 4.622 4.550 -0.002 0.000 0.338 254 Y C 0.528 176.412 175.900 -0.027 0.000 1.245 254 Y CA 0.126 58.222 58.100 -0.007 0.000 1.667 254 Y CB -0.085 38.398 38.460 0.037 0.000 1.568 254 Y HN 0.518 nan 8.280 nan 0.000 0.471 255 L N 3.917 125.027 121.223 -0.188 0.000 2.592 255 L HA 0.179 4.517 4.340 -0.002 0.000 0.227 255 L C 0.366 177.102 176.870 -0.223 0.000 1.127 255 L CA 0.011 54.745 54.840 -0.176 0.000 0.884 255 L CB -0.235 41.646 42.059 -0.297 0.000 1.065 255 L HN 0.496 nan 8.230 nan 0.000 0.457 256 R N 0.831 121.116 120.500 -0.358 0.000 2.873 256 R HA -0.148 4.191 4.340 -0.002 0.000 0.281 256 R C 0.710 176.524 176.300 -0.809 0.000 0.933 256 R CA 0.258 56.002 56.100 -0.594 0.000 0.712 256 R CB -2.208 27.842 30.300 -0.417 0.000 1.780 256 R HN 0.572 nan 8.270 nan 0.000 0.488 257 G N 0.177 108.463 108.800 -0.857 0.000 2.512 257 G HA2 -0.369 3.589 3.960 -0.002 0.000 0.240 257 G HA3 -0.369 3.589 3.960 -0.002 0.000 0.240 257 G C 0.060 174.440 174.900 -0.867 0.000 1.246 257 G CA 0.078 44.524 45.100 -1.089 0.000 0.919 257 G HN 1.197 nan 8.290 nan 0.000 0.577 258 T N -0.675 113.605 114.554 -0.458 0.000 2.916 258 T HA 0.546 4.895 4.350 -0.002 0.000 0.303 258 T C 0.198 174.800 174.700 -0.164 0.000 1.025 258 T CA 0.998 62.963 62.100 -0.224 0.000 1.142 258 T CB 0.683 69.535 68.868 -0.028 0.000 0.947 258 T HN 1.866 nan 8.240 nan 0.000 0.544 259 H N 0.283 119.293 119.070 -0.100 0.000 2.690 259 H HA 0.678 5.232 4.556 -0.002 0.000 0.368 259 H C 1.019 176.344 175.328 -0.005 0.000 1.150 259 H CA -0.917 55.090 56.048 -0.068 0.000 1.174 259 H CB 1.333 31.044 29.762 -0.085 0.000 1.684 259 H HN 0.604 nan 8.280 nan 0.000 0.538 260 G N 1.009 109.882 108.800 0.122 0.000 2.464 260 G HA2 -0.074 3.885 3.960 -0.002 0.000 0.217 260 G HA3 -0.074 3.885 3.960 -0.002 0.000 0.217 260 G C 0.339 175.340 174.900 0.168 0.000 1.138 260 G CA 0.342 45.502 45.100 0.100 0.000 0.793 260 G HN 0.837 nan 8.290 nan 0.000 0.539 261 S N -0.370 115.457 115.700 0.213 0.000 2.579 261 S HA 0.392 4.860 4.470 -0.002 0.000 0.275 261 S C -0.478 174.335 174.600 0.356 0.000 1.345 261 S CA -0.741 57.584 58.200 0.207 0.000 1.031 261 S CB 1.096 64.344 63.200 0.081 0.000 0.892 261 S HN 0.160 nan 8.310 nan 0.000 0.529 262 F N 3.035 123.068 119.950 0.138 0.000 2.375 262 F HA 0.518 5.044 4.527 -0.003 0.000 0.362 262 F C 0.957 176.911 175.800 0.257 0.000 1.129 262 F CA -0.257 57.840 58.000 0.162 0.000 1.154 262 F CB -0.211 38.834 39.000 0.074 0.000 1.205 262 F HN 1.156 nan 8.300 nan 0.000 0.513 263 A N 4.243 126.906 122.820 -0.260 0.000 2.860 263 A HA -0.330 3.988 4.320 -0.002 0.000 0.267 263 A C 0.830 178.502 177.584 0.147 0.000 1.421 263 A CA 1.310 53.195 52.037 -0.253 0.000 0.831 263 A CB -2.682 15.579 19.000 -1.231 0.000 1.041 263 A HN 0.952 nan 8.150 nan 0.000 0.623 264 N N -0.153 118.601 118.700 0.089 0.000 2.238 264 N HA 0.384 5.123 4.740 -0.002 0.000 0.222 264 N C 0.531 175.944 175.510 -0.161 0.000 1.133 264 N CA 0.829 53.891 53.050 0.020 0.000 0.854 264 N CB -0.130 38.335 38.487 -0.036 0.000 1.041 264 N HN 0.826 nan 8.380 nan 0.000 0.510 265 G N 0.087 108.761 108.800 -0.209 0.000 2.938 265 G HA2 0.546 4.505 3.960 -0.002 0.000 0.258 265 G HA3 0.546 4.505 3.960 -0.002 0.000 0.258 265 G C -0.410 174.443 174.900 -0.078 0.000 1.356 265 G CA -0.935 44.027 45.100 -0.230 0.000 1.052 265 G HN 0.182 nan 8.290 nan 0.000 0.550 266 I N 2.351 122.891 120.570 -0.050 0.000 2.352 266 I HA 0.101 4.270 4.170 -0.002 0.000 0.303 266 I C -0.478 175.741 176.117 0.170 0.000 1.194 266 I CA -0.201 61.101 61.300 0.003 0.000 1.518 266 I CB -0.712 37.287 38.000 -0.001 0.000 1.489 266 I HN 0.099 nan 8.210 nan 0.000 0.702 267 N N 5.383 124.151 118.700 0.114 0.000 2.362 267 N HA 0.344 5.083 4.740 -0.002 0.000 0.298 267 N C -1.324 174.356 175.510 0.283 0.000 1.048 267 N CA -0.464 52.720 53.050 0.223 0.000 0.858 267 N CB 2.555 41.158 38.487 0.193 0.000 1.218 267 N HN 0.500 nan 8.380 nan 0.000 0.488 268 W N 3.677 125.083 121.300 0.177 0.000 2.543 268 W HA 0.205 4.864 4.660 -0.002 0.000 0.318 268 W C 0.889 177.408 176.519 0.001 0.000 1.002 268 W CA -0.620 56.786 57.345 0.101 0.000 1.302 268 W CB 1.203 30.751 29.460 0.147 0.000 1.299 268 W HN 0.686 nan 8.180 nan 0.000 0.424 269 K N 2.008 122.256 120.400 -0.253 0.000 2.001 269 K HA -0.222 4.097 4.320 -0.002 0.000 0.214 269 K C 1.812 178.281 176.600 -0.218 0.000 1.050 269 K CA 2.730 58.754 56.287 -0.438 0.000 0.934 269 K CB -0.240 31.810 32.500 -0.749 0.000 0.718 269 K HN 0.389 nan 8.250 nan 0.000 0.443 270 S N -0.756 114.846 115.700 -0.164 0.000 2.500 270 S HA -0.029 4.440 4.470 -0.002 0.000 0.239 270 S C 1.742 176.427 174.600 0.141 0.000 0.989 270 S CA 0.689 58.874 58.200 -0.026 0.000 0.951 270 S CB -0.181 63.000 63.200 -0.032 0.000 0.759 270 S HN 0.510 nan 8.310 nan 0.000 0.523 271 G N 1.588 110.591 108.800 0.338 0.000 2.655 271 G HA2 0.173 4.131 3.960 -0.002 0.000 0.217 271 G HA3 0.173 4.131 3.960 -0.002 0.000 0.217 271 G C 1.267 176.260 174.900 0.155 0.000 1.279 271 G CA -0.044 45.257 45.100 0.335 0.000 0.870 271 G HN 0.366 nan 8.290 nan 0.000 0.560 272 K N 0.425 120.904 120.400 0.131 0.000 2.402 272 K HA 0.332 4.650 4.320 -0.002 0.000 0.204 272 K C 0.862 177.412 176.600 -0.084 0.000 1.056 272 K CA 0.559 56.773 56.287 -0.122 0.000 1.069 272 K CB 1.462 33.687 32.500 -0.459 0.000 0.888 272 K HN 0.643 nan 8.250 nan 0.000 0.546 273 G N 0.840 109.609 108.800 -0.050 0.000 2.660 273 G HA2 -0.283 3.676 3.960 -0.002 0.000 0.247 273 G HA3 -0.283 3.676 3.960 -0.002 0.000 0.247 273 G C -0.120 174.721 174.900 -0.098 0.000 1.328 273 G CA -0.561 44.457 45.100 -0.137 0.000 0.884 273 G HN 0.058 nan 8.290 nan 0.000 0.531 274 Y N 0.974 121.252 120.300 -0.036 0.000 2.529 274 Y HA 0.218 4.767 4.550 -0.001 0.000 0.290 274 Y C 2.272 178.109 175.900 -0.105 0.000 1.177 274 Y CA 0.881 58.919 58.100 -0.104 0.000 1.305 274 Y CB 0.328 38.672 38.460 -0.194 0.000 1.047 274 Y HN 0.422 nan 8.280 nan 0.000 0.522 275 N N -1.228 117.447 118.700 -0.042 0.000 2.299 275 N HA 0.017 4.755 4.740 -0.002 0.000 0.246 275 N C -1.344 173.780 175.510 -0.644 0.000 1.254 275 N CA 0.125 52.916 53.050 -0.432 0.000 0.879 275 N CB 0.680 39.073 38.487 -0.157 0.000 1.214 275 N HN 0.180 nan 8.380 nan 0.000 0.510 276 Y N 0.687 120.708 120.300 -0.466 0.000 2.361 276 Y HA 0.292 4.841 4.550 -0.002 0.000 0.328 276 Y C -0.946 174.871 175.900 -0.139 0.000 1.044 276 Y CA -0.685 57.231 58.100 -0.306 0.000 1.085 276 Y CB 1.545 39.831 38.460 -0.291 0.000 1.194 276 Y HN -0.206 nan 8.280 nan 0.000 0.438 277 S N 5.989 121.446 115.700 -0.403 0.000 2.438 277 S HA 0.439 4.908 4.470 -0.002 0.000 0.316 277 S C -1.037 173.406 174.600 -0.263 0.000 1.084 277 S CA -0.353 57.738 58.200 -0.182 0.000 1.107 277 S CB 0.036 63.150 63.200 -0.144 0.000 0.981 277 S HN 0.571 nan 8.310 nan 0.000 0.466 278 Y N 3.265 123.554 120.300 -0.019 0.000 2.550 278 Y HA 0.103 4.652 4.550 -0.002 0.000 0.343 278 Y C 1.786 177.543 175.900 -0.240 0.000 1.245 278 Y CA 0.356 58.452 58.100 -0.008 0.000 1.462 278 Y CB 0.570 39.005 38.460 -0.042 0.000 1.340 278 Y HN 0.685 nan 8.280 nan 0.000 0.604 279 K N 0.470 120.646 120.400 -0.373 0.000 2.062 279 K HA 0.036 4.354 4.320 -0.002 0.000 0.205 279 K C -0.520 175.964 176.600 -0.194 0.000 1.051 279 K CA 1.020 56.821 56.287 -0.809 0.000 0.941 279 K CB 0.110 31.779 32.500 -1.385 0.000 0.719 279 K HN 0.417 nan 8.250 nan 0.000 0.440 280 V N 0.566 120.385 119.914 -0.159 0.000 2.638 280 V HA 0.272 4.391 4.120 -0.002 0.000 0.306 280 V C -1.030 174.974 176.094 -0.150 0.000 1.052 280 V CA -0.865 61.366 62.300 -0.116 0.000 0.885 280 V CB 1.628 33.347 31.823 -0.173 0.000 0.999 280 V HN 0.177 nan 8.190 nan 0.000 0.424 281 S N 3.873 119.490 115.700 -0.137 0.000 2.538 281 S HA 0.723 5.192 4.470 -0.002 0.000 0.288 281 S C -1.185 173.289 174.600 -0.210 0.000 1.108 281 S CA -0.532 57.548 58.200 -0.200 0.000 0.971 281 S CB 1.557 64.664 63.200 -0.155 0.000 1.041 281 S HN 0.809 nan 8.310 nan 0.000 0.483 282 E N 3.413 123.460 120.200 -0.255 0.000 2.278 282 E HA 0.394 4.742 4.350 -0.002 0.000 0.272 282 E C -1.240 175.139 176.600 -0.368 0.000 0.890 282 E CA -0.420 55.802 56.400 -0.297 0.000 0.770 282 E CB 2.132 31.675 29.700 -0.261 0.000 1.212 282 E HN 0.612 nan 8.360 nan 0.000 0.415 283 M N 3.357 122.650 119.600 -0.511 0.000 2.294 283 M HA 0.468 4.947 4.480 -0.002 0.000 0.335 283 M C -0.568 175.186 176.300 -0.910 0.000 1.079 283 M CA -0.646 54.224 55.300 -0.716 0.000 0.982 283 M CB 1.649 33.725 32.600 -0.873 0.000 1.651 283 M HN 0.345 nan 8.290 nan 0.000 0.437 284 K N 1.365 121.445 120.400 -0.534 0.000 2.551 284 K HA 0.837 5.155 4.320 -0.002 0.000 0.269 284 K C -1.476 175.220 176.600 0.160 0.000 0.949 284 K CA -0.981 55.201 56.287 -0.175 0.000 0.849 284 K CB 2.255 34.645 32.500 -0.183 0.000 1.411 284 K HN 0.575 nan 8.250 nan 0.000 0.432 285 V N -1.787 118.375 119.914 0.413 0.000 3.040 285 V HA 0.789 4.908 4.120 -0.002 0.000 0.312 285 V C -0.934 175.389 176.094 0.382 0.000 1.115 285 V CA -0.981 61.594 62.300 0.458 0.000 0.998 285 V CB 1.897 33.914 31.823 0.322 0.000 1.042 285 V HN 1.008 nan 8.190 nan 0.000 0.433 286 R N 2.255 122.847 120.500 0.154 0.000 2.604 286 R HA 0.578 4.917 4.340 -0.002 0.000 0.270 286 R C -3.173 173.048 176.300 -0.131 0.000 1.052 286 R CA -1.802 54.173 56.100 -0.208 0.000 0.902 286 R CB 2.905 32.647 30.300 -0.930 0.000 1.233 286 R HN 0.615 nan 8.270 nan 0.000 0.455 287 P HA 0.086 nan 4.420 nan 0.000 0.264 287 P C -1.292 175.952 177.300 -0.093 0.000 1.193 287 P CA 0.294 63.346 63.100 -0.080 0.000 0.763 287 P CB 1.165 32.813 31.700 -0.086 0.000 0.810 288 A N 0.000 122.795 122.820 -0.041 0.000 2.254 288 A HA 0.000 4.319 4.320 -0.002 0.000 0.244 288 A CA 0.000 52.018 52.037 -0.032 0.000 0.836 288 A CB 0.000 18.999 19.000 -0.002 0.000 0.831 288 A HN 0.000 nan 8.150 nan 0.000 0.486