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 1jj9_1_A DATA FIRST_RESID 85 DATA SEQUENCE NPKWERTNLT YRIRNYTPQL SEAEVERAIK DAFELWSVAS PLIFTRISQG DATA SEQUENCE EADINIAFYQ RDHGDNSPFD GPNGILAHAF QPGQGIGGDA HFDAEETWTN DATA SEQUENCE TSANYNLFLV AAHEFGHSLG LAHSSDPGAL MYPNYAFRET SNYSLPQDDI DATA SEQUENCE DGIQAIYG 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 85 N HA 0.000 nan 4.740 nan 0.000 0.220 85 N C 0.000 175.441 175.510 -0.116 0.000 1.280 85 N CA 0.000 52.995 53.050 -0.091 0.000 0.885 85 N CB 0.000 38.430 38.487 -0.095 0.000 1.341 86 P HA 0.292 nan 4.420 nan 0.000 0.271 86 P C -0.868 176.314 177.300 -0.197 0.000 1.226 86 P CA 0.156 63.160 63.100 -0.160 0.000 0.765 86 P CB 0.519 32.124 31.700 -0.159 0.000 0.835 87 K N 1.257 121.526 120.400 -0.219 0.000 2.536 87 K HA 0.414 4.735 4.320 0.002 0.000 0.269 87 K C -1.368 175.159 176.600 -0.123 0.000 0.965 87 K CA -1.109 55.068 56.287 -0.183 0.000 0.860 87 K CB 0.941 33.268 32.500 -0.289 0.000 1.423 87 K HN 0.168 nan 8.250 nan 0.000 0.438 88 W N 1.835 123.292 121.300 0.260 0.000 2.216 88 W HA 0.140 4.801 4.660 0.001 0.000 0.326 88 W C 1.028 177.657 176.519 0.183 0.000 1.319 88 W CA -0.198 57.272 57.345 0.208 0.000 1.213 88 W CB 0.677 30.254 29.460 0.194 0.000 1.171 88 W HN 0.607 nan 8.180 nan 0.000 0.557 89 E N 1.682 122.078 120.200 0.327 0.000 2.474 89 E HA 0.059 4.411 4.350 0.002 0.000 0.194 89 E C 0.407 177.117 176.600 0.183 0.000 1.041 89 E CA 0.280 56.796 56.400 0.193 0.000 0.874 89 E CB 0.307 30.078 29.700 0.118 0.000 0.914 89 E HN 0.409 nan 8.360 nan 0.000 0.498 90 R N 0.284 120.917 120.500 0.222 0.000 2.778 90 R HA 0.236 4.578 4.340 0.002 0.000 0.277 90 R C 1.086 177.409 176.300 0.039 0.000 0.977 90 R CA 0.119 56.281 56.100 0.102 0.000 0.950 90 R CB 1.072 31.413 30.300 0.068 0.000 1.165 90 R HN -0.031 nan 8.270 nan 0.000 0.474 91 T N -1.562 112.963 114.554 -0.047 0.000 3.040 91 T HA 0.040 4.392 4.350 0.002 0.000 0.252 91 T C 0.605 175.125 174.700 -0.301 0.000 1.064 91 T CA 0.081 62.086 62.100 -0.158 0.000 1.110 91 T CB -0.054 68.749 68.868 -0.109 0.000 0.921 91 T HN 0.527 nan 8.240 nan 0.000 0.480 92 N N 0.979 119.536 118.700 -0.238 0.000 2.422 92 N HA 0.435 5.177 4.740 0.002 0.000 0.266 92 N C -1.085 174.239 175.510 -0.311 0.000 1.007 92 N CA -0.444 52.434 53.050 -0.286 0.000 0.941 92 N CB 0.690 39.066 38.487 -0.184 0.000 1.115 92 N HN 0.288 nan 8.380 nan 0.000 0.492 93 L N 1.703 122.676 121.223 -0.418 0.000 2.323 93 L HA 0.524 4.866 4.340 0.002 0.000 0.265 93 L C 0.310 177.034 176.870 -0.243 0.000 1.012 93 L CA -0.882 53.722 54.840 -0.394 0.000 0.820 93 L CB 2.154 43.870 42.059 -0.571 0.000 1.334 93 L HN 0.546 nan 8.230 nan 0.000 0.427 94 T N -1.864 112.567 114.554 -0.206 0.000 2.912 94 T HA 0.707 5.058 4.350 0.002 0.000 0.288 94 T C -0.912 173.738 174.700 -0.084 0.000 1.030 94 T CA -0.668 61.340 62.100 -0.154 0.000 1.020 94 T CB 1.731 70.513 68.868 -0.143 0.000 1.056 94 T HN 0.514 nan 8.240 nan 0.000 0.480 95 Y N -0.804 119.385 120.300 -0.186 0.000 2.553 95 Y HA 0.831 5.383 4.550 0.003 0.000 0.347 95 Y C -0.721 175.156 175.900 -0.039 0.000 1.019 95 Y CA -1.539 56.480 58.100 -0.134 0.000 1.032 95 Y CB 1.845 40.163 38.460 -0.236 0.000 1.284 95 Y HN 0.951 nan 8.280 nan 0.000 0.466 96 R N 3.326 123.922 120.500 0.160 0.000 2.533 96 R HA 0.587 4.928 4.340 0.002 0.000 0.288 96 R C -1.998 174.388 176.300 0.144 0.000 1.039 96 R CA -0.704 55.439 56.100 0.072 0.000 0.909 96 R CB 1.400 31.721 30.300 0.035 0.000 1.195 96 R HN 0.951 nan 8.270 nan 0.000 0.438 97 I N 5.947 126.578 120.570 0.102 0.000 2.308 97 I HA 0.183 4.355 4.170 0.002 0.000 0.293 97 I C 1.323 177.397 176.117 -0.072 0.000 1.078 97 I CA -0.274 61.018 61.300 -0.013 0.000 1.292 97 I CB 1.154 39.075 38.000 -0.132 0.000 1.423 97 I HN 0.608 nan 8.210 nan 0.000 0.493 98 R N 3.896 124.377 120.500 -0.032 0.000 2.115 98 R HA -0.013 4.328 4.340 0.002 0.000 0.226 98 R C 0.070 176.379 176.300 0.014 0.000 1.100 98 R CA 0.718 56.827 56.100 0.016 0.000 0.980 98 R CB -0.243 30.093 30.300 0.061 0.000 0.875 98 R HN 0.767 nan 8.270 nan 0.000 0.445 99 N N -1.670 116.987 118.700 -0.071 0.000 2.927 99 N HA 0.149 4.891 4.740 0.002 0.000 0.248 99 N C -1.487 173.929 175.510 -0.157 0.000 1.443 99 N CA -0.807 52.254 53.050 0.018 0.000 0.870 99 N CB 0.605 39.155 38.487 0.104 0.000 1.444 99 N HN -0.135 nan 8.380 nan 0.000 0.519 100 Y N -1.486 118.789 120.300 -0.041 0.000 2.630 100 Y HA 0.656 5.207 4.550 0.002 0.000 0.337 100 Y C 0.504 176.040 175.900 -0.606 0.000 1.051 100 Y CA -0.993 56.919 58.100 -0.315 0.000 1.121 100 Y CB 2.219 40.566 38.460 -0.189 0.000 1.299 100 Y HN 0.631 nan 8.280 nan 0.000 0.498 101 T N 1.331 115.388 114.554 -0.827 0.000 2.829 101 T HA 0.302 4.653 4.350 0.002 0.000 0.282 101 T C -2.053 172.504 174.700 -0.238 0.000 0.990 101 T CA -2.202 59.517 62.100 -0.635 0.000 1.028 101 T CB 1.039 69.438 68.868 -0.782 0.000 0.951 101 T HN 0.372 nan 8.240 nan 0.000 0.460 102 P HA -0.026 nan 4.420 nan 0.000 0.220 102 P C 1.385 178.662 177.300 -0.039 0.000 1.148 102 P CA 0.723 63.791 63.100 -0.054 0.000 0.803 102 P CB 0.182 31.869 31.700 -0.022 0.000 0.782 103 Q N -1.063 118.726 119.800 -0.019 0.000 2.217 103 Q HA -0.087 4.254 4.340 0.002 0.000 0.209 103 Q C 0.552 176.557 176.000 0.010 0.000 0.988 103 Q CA 1.161 56.974 55.803 0.016 0.000 0.878 103 Q CB -0.338 28.451 28.738 0.086 0.000 0.909 103 Q HN 0.265 nan 8.270 nan 0.000 0.424 104 L N -1.439 119.776 121.223 -0.014 0.000 2.327 104 L HA 0.420 4.761 4.340 0.002 0.000 0.258 104 L C -0.094 176.757 176.870 -0.031 0.000 1.024 104 L CA -1.108 53.728 54.840 -0.007 0.000 0.825 104 L CB 1.952 44.021 42.059 0.016 0.000 1.386 104 L HN -0.110 nan 8.230 nan 0.000 0.417 105 S N -0.967 114.717 115.700 -0.026 0.000 2.600 105 S HA 0.154 4.626 4.470 0.002 0.000 0.265 105 S C 0.700 175.264 174.600 -0.061 0.000 1.325 105 S CA -0.401 57.767 58.200 -0.054 0.000 1.002 105 S CB 0.956 64.132 63.200 -0.041 0.000 0.921 105 S HN 0.715 nan 8.310 nan 0.000 0.554 106 E N 1.312 121.418 120.200 -0.158 0.000 2.058 106 E HA -0.168 4.183 4.350 0.002 0.000 0.194 106 E C 2.391 178.987 176.600 -0.007 0.000 0.997 106 E CA 1.333 57.584 56.400 -0.249 0.000 0.801 106 E CB -0.565 28.799 29.700 -0.561 0.000 0.746 106 E HN 0.838 nan 8.360 nan 0.000 0.450 107 A N 1.588 124.397 122.820 -0.017 0.000 1.940 107 A HA -0.261 4.060 4.320 0.002 0.000 0.219 107 A C 1.938 179.558 177.584 0.060 0.000 1.176 107 A CA 1.615 53.672 52.037 0.033 0.000 0.631 107 A CB -0.435 18.571 19.000 0.010 0.000 0.814 107 A HN 0.203 nan 8.150 nan 0.000 0.446 108 E N -0.516 119.711 120.200 0.046 0.000 2.072 108 E HA -0.104 4.247 4.350 0.002 0.000 0.191 108 E C 2.006 178.655 176.600 0.082 0.000 0.985 108 E CA 1.213 57.645 56.400 0.054 0.000 0.801 108 E CB -0.259 29.464 29.700 0.037 0.000 0.750 108 E HN 0.406 nan 8.360 nan 0.000 0.452 109 V N 1.798 121.776 119.914 0.107 0.000 2.295 109 V HA -0.258 3.864 4.120 0.002 0.000 0.246 109 V C 2.014 178.198 176.094 0.150 0.000 1.049 109 V CA 1.946 64.320 62.300 0.122 0.000 1.024 109 V CB -0.493 31.452 31.823 0.204 0.000 0.648 109 V HN 0.246 nan 8.190 nan 0.000 0.447 110 E N -0.085 120.243 120.200 0.213 0.000 2.110 110 E HA -0.259 4.093 4.350 0.002 0.000 0.193 110 E C 2.395 179.104 176.600 0.182 0.000 0.988 110 E CA 1.280 57.815 56.400 0.224 0.000 0.804 110 E CB -0.230 29.611 29.700 0.233 0.000 0.745 110 E HN 0.477 nan 8.360 nan 0.000 0.458 111 R N 0.914 121.494 120.500 0.135 0.000 2.066 111 R HA -0.114 4.227 4.340 0.002 0.000 0.232 111 R C 2.314 178.685 176.300 0.119 0.000 1.131 111 R CA 1.289 57.455 56.100 0.109 0.000 0.955 111 R CB -0.215 30.124 30.300 0.066 0.000 0.851 111 R HN 0.152 nan 8.270 nan 0.000 0.432 112 A N 1.400 124.292 122.820 0.121 0.000 1.908 112 A HA -0.150 4.171 4.320 0.002 0.000 0.218 112 A C 2.056 179.766 177.584 0.210 0.000 1.181 112 A CA 1.331 53.474 52.037 0.177 0.000 0.627 112 A CB -0.415 18.670 19.000 0.142 0.000 0.818 112 A HN 0.294 nan 8.150 nan 0.000 0.445 113 I N -0.123 120.527 120.570 0.133 0.000 2.202 113 I HA -0.178 3.994 4.170 0.002 0.000 0.242 113 I C 2.327 178.521 176.117 0.129 0.000 1.091 113 I CA 1.818 63.182 61.300 0.106 0.000 1.368 113 I CB -1.334 36.728 38.000 0.103 0.000 1.058 113 I HN 0.418 nan 8.210 nan 0.000 0.410 114 K N 0.940 121.469 120.400 0.215 0.000 2.032 114 K HA -0.232 4.089 4.320 0.002 0.000 0.209 114 K C 1.723 178.474 176.600 0.253 0.000 1.048 114 K CA 2.002 58.451 56.287 0.269 0.000 0.927 114 K CB 0.001 32.651 32.500 0.249 0.000 0.712 114 K HN 0.190 nan 8.250 nan 0.000 0.441 115 D N 0.127 120.668 120.400 0.235 0.000 2.117 115 D HA -0.136 4.506 4.640 0.002 0.000 0.197 115 D C 1.765 178.327 176.300 0.438 0.000 0.987 115 D CA 1.353 55.512 54.000 0.265 0.000 0.829 115 D CB -0.278 40.582 40.800 0.100 0.000 0.961 115 D HN 0.372 nan 8.370 nan 0.000 0.460 116 A N 0.171 123.248 122.820 0.429 0.000 1.902 116 A HA -0.168 4.153 4.320 0.002 0.000 0.217 116 A C 1.989 179.718 177.584 0.242 0.000 1.181 116 A CA 1.002 53.176 52.037 0.229 0.000 0.623 116 A CB -0.852 18.169 19.000 0.035 0.000 0.818 116 A HN 0.126 nan 8.150 nan 0.000 0.443 117 F N 0.369 120.420 119.950 0.169 0.000 2.206 117 F HA -0.043 4.486 4.527 0.003 0.000 0.298 117 F C 2.381 178.269 175.800 0.147 0.000 1.090 117 F CA 1.273 59.193 58.000 -0.133 0.000 1.323 117 F CB -0.276 38.356 39.000 -0.614 0.000 1.028 117 F HN 0.189 nan 8.300 nan 0.000 0.492 118 E N 0.322 120.738 120.200 0.361 0.000 2.110 118 E HA -0.171 4.180 4.350 0.002 0.000 0.193 118 E C 2.565 179.305 176.600 0.234 0.000 0.988 118 E CA 0.686 57.264 56.400 0.297 0.000 0.804 118 E CB -0.750 29.084 29.700 0.225 0.000 0.745 118 E HN 0.371 nan 8.360 nan 0.000 0.458 119 L N -0.912 120.412 121.223 0.169 0.000 2.013 119 L HA -0.216 4.125 4.340 0.002 0.000 0.212 119 L C 2.403 179.226 176.870 -0.078 0.000 1.073 119 L CA 1.736 56.556 54.840 -0.033 0.000 0.753 119 L CB -0.525 41.382 42.059 -0.252 0.000 0.890 119 L HN 0.260 nan 8.230 nan 0.000 0.432 120 W N -1.169 120.257 121.300 0.210 0.000 2.418 120 W HA -0.086 4.576 4.660 0.003 0.000 0.292 120 W C 2.860 179.527 176.519 0.246 0.000 1.213 120 W CA 0.579 58.061 57.345 0.228 0.000 1.283 120 W CB -0.516 29.108 29.460 0.274 0.000 1.119 120 W HN -0.048 nan 8.180 nan 0.000 0.542 121 S N 0.583 116.595 115.700 0.520 0.000 2.370 121 S HA -0.199 4.272 4.470 0.002 0.000 0.226 121 S C 1.926 176.637 174.600 0.184 0.000 1.033 121 S CA 1.806 60.205 58.200 0.332 0.000 1.011 121 S CB -0.700 62.700 63.200 0.332 0.000 0.852 121 S HN 0.192 nan 8.310 nan 0.000 0.457 122 V N -0.957 119.054 119.914 0.160 0.000 3.305 122 V HA 0.311 4.432 4.120 0.002 0.000 0.269 122 V C 1.306 177.451 176.094 0.085 0.000 1.157 122 V CA 1.233 63.591 62.300 0.097 0.000 1.157 122 V CB -0.747 31.117 31.823 0.069 0.000 0.772 122 V HN 0.392 nan 8.190 nan 0.000 0.498 123 A N 0.009 122.902 122.820 0.121 0.000 2.571 123 A HA 0.704 5.025 4.320 0.002 0.000 0.274 123 A C 0.763 178.437 177.584 0.150 0.000 1.196 123 A CA 0.485 52.594 52.037 0.119 0.000 0.957 123 A CB 0.057 19.125 19.000 0.114 0.000 1.150 123 A HN 0.928 nan 8.150 nan 0.000 0.539 124 S N -1.426 114.356 115.700 0.137 0.000 2.672 124 S HA 0.609 5.081 4.470 0.002 0.000 0.271 124 S C -2.932 171.699 174.600 0.051 0.000 1.171 124 S CA -0.548 57.724 58.200 0.119 0.000 0.817 124 S CB 1.225 64.507 63.200 0.136 0.000 1.150 124 S HN -0.060 nan 8.310 nan 0.000 0.478 125 P HA 0.320 nan 4.420 nan 0.000 0.261 125 P C -0.298 176.925 177.300 -0.130 0.000 1.352 125 P CA -0.115 62.971 63.100 -0.025 0.000 0.891 125 P CB -0.151 31.557 31.700 0.013 0.000 1.383 126 L N 0.885 121.977 121.223 -0.218 0.000 2.410 126 L HA 0.268 4.609 4.340 0.002 0.000 0.273 126 L C 0.693 177.209 176.870 -0.591 0.000 1.152 126 L CA -0.149 54.393 54.840 -0.496 0.000 0.855 126 L CB 0.374 42.045 42.059 -0.647 0.000 1.129 126 L HN -0.131 nan 8.230 nan 0.000 0.463 127 I N 3.204 123.356 120.570 -0.698 0.000 2.436 127 I HA 0.333 4.505 4.170 0.002 0.000 0.289 127 I C -0.853 174.828 176.117 -0.728 0.000 1.010 127 I CA -0.337 60.651 61.300 -0.519 0.000 1.098 127 I CB 1.591 39.432 38.000 -0.266 0.000 1.266 127 I HN 0.299 nan 8.210 nan 0.000 0.434 128 F N 3.458 123.305 119.950 -0.172 0.000 2.427 128 F HA 0.459 4.987 4.527 0.002 0.000 0.346 128 F C 0.390 176.119 175.800 -0.117 0.000 1.120 128 F CA -0.604 57.242 58.000 -0.258 0.000 1.033 128 F CB 1.840 40.526 39.000 -0.523 0.000 1.126 128 F HN 0.234 nan 8.300 nan 0.000 0.462 129 T N 3.541 118.091 114.554 -0.007 0.000 2.792 129 T HA 0.358 4.710 4.350 0.002 0.000 0.280 129 T C -0.245 174.227 174.700 -0.381 0.000 0.990 129 T CA -0.778 61.254 62.100 -0.114 0.000 0.960 129 T CB 1.243 70.034 68.868 -0.128 0.000 0.939 129 T HN 0.511 nan 8.240 nan 0.000 0.439 130 R N 3.824 123.994 120.500 -0.550 0.000 2.340 130 R HA 0.586 4.927 4.340 0.002 0.000 0.300 130 R C -0.251 175.785 176.300 -0.440 0.000 1.069 130 R CA -0.456 55.075 56.100 -0.949 0.000 0.984 130 R CB 0.246 30.101 30.300 -0.741 0.000 1.003 130 R HN 0.776 nan 8.270 nan 0.000 0.459 131 I N 0.438 120.782 120.570 -0.378 0.000 2.740 131 I HA 0.405 4.576 4.170 0.002 0.000 0.303 131 I C -0.373 175.674 176.117 -0.116 0.000 1.044 131 I CA -0.712 60.477 61.300 -0.185 0.000 1.064 131 I CB 2.756 40.674 38.000 -0.136 0.000 1.249 131 I HN 0.495 nan 8.210 nan 0.000 0.433 132 S N 1.754 117.420 115.700 -0.057 0.000 2.520 132 S HA 0.266 4.738 4.470 0.002 0.000 0.219 132 S C 0.262 174.865 174.600 0.005 0.000 1.028 132 S CA -0.064 58.130 58.200 -0.010 0.000 0.921 132 S CB 0.194 63.398 63.200 0.007 0.000 0.844 132 S HN 0.685 nan 8.310 nan 0.000 0.495 133 Q N -0.211 119.585 119.800 -0.007 0.000 2.423 133 Q HA 0.573 4.914 4.340 0.002 0.000 0.278 133 Q C -0.025 175.974 176.000 -0.002 0.000 1.097 133 Q CA -0.357 55.448 55.803 0.003 0.000 0.809 133 Q CB 2.328 31.068 28.738 0.002 0.000 1.391 133 Q HN 0.331 nan 8.270 nan 0.000 0.428 134 G N 1.418 110.223 108.800 0.008 0.000 2.725 134 G HA2 -0.183 3.778 3.960 0.002 0.000 0.220 134 G HA3 -0.183 3.778 3.960 0.002 0.000 0.220 134 G C -0.938 173.971 174.900 0.014 0.000 1.357 134 G CA -0.759 44.346 45.100 0.008 0.000 0.866 134 G HN 0.469 nan 8.290 nan 0.000 0.548 135 E N 0.530 120.739 120.200 0.015 0.000 2.229 135 E HA 0.628 4.979 4.350 0.002 0.000 0.283 135 E C 0.649 177.258 176.600 0.014 0.000 1.030 135 E CA 0.506 56.921 56.400 0.025 0.000 0.836 135 E CB 1.242 30.960 29.700 0.031 0.000 1.068 135 E HN 1.149 nan 8.360 nan 0.000 0.401 136 A N 3.216 126.051 122.820 0.025 0.000 2.337 136 A HA 0.358 4.680 4.320 0.002 0.000 0.331 136 A C 0.650 178.254 177.584 0.033 0.000 1.137 136 A CA -0.615 51.425 52.037 0.006 0.000 0.807 136 A CB 0.811 19.814 19.000 0.005 0.000 1.250 136 A HN 0.497 nan 8.150 nan 0.000 0.468 137 D N 0.411 120.798 120.400 -0.021 0.000 2.097 137 D HA -0.060 4.582 4.640 0.002 0.000 0.195 137 D C 0.232 176.581 176.300 0.082 0.000 0.989 137 D CA 1.767 55.754 54.000 -0.023 0.000 0.827 137 D CB 0.050 40.636 40.800 -0.357 0.000 0.966 137 D HN 0.523 nan 8.370 nan 0.000 0.456 138 I N 1.914 122.513 120.570 0.048 0.000 2.354 138 I HA 0.135 4.306 4.170 0.002 0.000 0.286 138 I C -0.251 175.988 176.117 0.203 0.000 1.007 138 I CA -0.538 60.859 61.300 0.161 0.000 1.167 138 I CB 1.195 39.268 38.000 0.122 0.000 1.320 138 I HN -0.249 nan 8.210 nan 0.000 0.458 139 N N 7.449 126.283 118.700 0.223 0.000 2.438 139 N HA 0.539 5.281 4.740 0.002 0.000 0.282 139 N C -0.710 174.957 175.510 0.262 0.000 1.037 139 N CA -0.260 52.922 53.050 0.220 0.000 0.942 139 N CB 2.277 40.892 38.487 0.213 0.000 1.136 139 N HN 0.427 nan 8.380 nan 0.000 0.481 140 I N 1.511 122.215 120.570 0.224 0.000 2.433 140 I HA 0.626 4.797 4.170 0.002 0.000 0.292 140 I C -0.079 176.051 176.117 0.022 0.000 1.001 140 I CA -0.543 60.879 61.300 0.203 0.000 1.119 140 I CB 1.758 39.893 38.000 0.226 0.000 1.289 140 I HN 0.431 nan 8.210 nan 0.000 0.438 141 A N 5.292 128.049 122.820 -0.105 0.000 2.612 141 A HA 0.790 5.112 4.320 0.002 0.000 0.293 141 A C -1.680 175.501 177.584 -0.672 0.000 1.075 141 A CA -0.487 51.304 52.037 -0.410 0.000 0.680 141 A CB 1.006 19.613 19.000 -0.655 0.000 1.279 141 A HN 0.469 nan 8.150 nan 0.000 0.411 142 F N 1.283 120.949 119.950 -0.473 0.000 2.411 142 F HA 0.665 5.193 4.527 0.002 0.000 0.352 142 F C -0.613 175.010 175.800 -0.295 0.000 1.123 142 F CA -0.020 57.807 58.000 -0.287 0.000 1.044 142 F CB 1.292 40.182 39.000 -0.184 0.000 1.135 142 F HN 0.479 nan 8.300 nan 0.000 0.461 143 Y N 0.901 121.276 120.300 0.125 0.000 2.570 143 Y HA 0.486 5.037 4.550 0.002 0.000 0.345 143 Y C -0.263 175.761 175.900 0.207 0.000 1.014 143 Y CA -1.542 56.605 58.100 0.077 0.000 1.063 143 Y CB 1.660 39.967 38.460 -0.254 0.000 1.272 143 Y HN 0.421 nan 8.280 nan 0.000 0.477 144 Q N 1.669 121.713 119.800 0.407 0.000 2.306 144 Q HA 0.464 4.805 4.340 0.002 0.000 0.265 144 Q C -0.025 176.197 176.000 0.370 0.000 1.022 144 Q CA -0.897 55.111 55.803 0.343 0.000 0.853 144 Q CB 1.984 30.862 28.738 0.234 0.000 1.327 144 Q HN 0.617 nan 8.270 nan 0.000 0.449 145 R N 0.582 121.294 120.500 0.354 0.000 3.420 145 R HA -0.241 4.100 4.340 0.002 0.000 0.609 145 R C -0.348 176.121 176.300 0.281 0.000 0.241 145 R CA 1.534 57.803 56.100 0.283 0.000 1.874 145 R CB -1.755 28.647 30.300 0.171 0.000 0.810 145 R HN 0.767 nan 8.270 nan 0.000 0.638 146 D N 2.922 123.400 120.400 0.130 0.000 2.417 146 D HA 0.054 4.696 4.640 0.002 0.000 0.250 146 D C 0.929 177.240 176.300 0.019 0.000 1.166 146 D CA 0.556 54.557 54.000 0.001 0.000 0.881 146 D CB 0.164 40.950 40.800 -0.023 0.000 1.164 146 D HN 0.552 nan 8.370 nan 0.000 0.467 147 H N 0.411 119.405 119.070 -0.126 0.000 2.885 147 H HA 0.321 4.879 4.556 0.002 0.000 0.237 147 H C 0.882 176.029 175.328 -0.302 0.000 1.229 147 H CA -0.299 55.571 56.048 -0.297 0.000 0.947 147 H CB -0.016 29.442 29.762 -0.506 0.000 2.223 147 H HN 0.599 nan 8.280 nan 0.000 0.628 148 G N 2.738 111.380 108.800 -0.263 0.000 2.147 148 G HA2 -0.308 3.653 3.960 0.002 0.000 0.244 148 G HA3 -0.308 3.653 3.960 0.002 0.000 0.244 148 G C 0.091 174.887 174.900 -0.174 0.000 1.005 148 G CA 0.650 45.635 45.100 -0.191 0.000 0.713 148 G HN 0.667 nan 8.290 nan 0.000 0.515 149 D N -0.511 119.742 120.400 -0.245 0.000 2.636 149 D HA 0.110 4.751 4.640 0.002 0.000 0.270 149 D C 0.989 177.230 176.300 -0.099 0.000 1.430 149 D CA 0.544 54.474 54.000 -0.117 0.000 0.796 149 D CB -1.308 39.528 40.800 0.059 0.000 1.117 149 D HN 0.979 nan 8.370 nan 0.000 0.480 150 N N -0.445 118.171 118.700 -0.140 0.000 2.936 150 N HA -0.212 4.529 4.740 0.002 0.000 0.236 150 N C -0.959 174.473 175.510 -0.130 0.000 0.930 150 N CA 1.073 54.058 53.050 -0.109 0.000 0.966 150 N CB -1.730 36.717 38.487 -0.066 0.000 1.090 150 N HN 0.070 nan 8.380 nan 0.000 0.592 151 S N 1.859 117.447 115.700 -0.187 0.000 2.158 151 S HA 0.400 4.871 4.470 0.002 0.000 0.160 151 S C -2.518 171.983 174.600 -0.165 0.000 1.693 151 S CA -0.757 57.340 58.200 -0.172 0.000 1.251 151 S CB 1.807 64.817 63.200 -0.316 0.000 1.153 151 S HN 0.251 nan 8.310 nan 0.000 0.439 152 P HA 0.227 nan 4.420 nan 0.000 0.271 152 P C -0.487 176.843 177.300 0.050 0.000 1.218 152 P CA -0.354 62.700 63.100 -0.078 0.000 0.780 152 P CB 0.451 32.140 31.700 -0.019 0.000 0.901 153 F N 1.653 121.794 119.950 0.318 0.000 2.406 153 F HA 0.085 4.613 4.527 0.002 0.000 0.327 153 F C 1.648 177.526 175.800 0.130 0.000 1.153 153 F CA 0.095 58.218 58.000 0.205 0.000 1.218 153 F CB 0.075 39.173 39.000 0.163 0.000 1.215 153 F HN 0.321 nan 8.300 nan 0.000 0.570 154 D N -0.650 119.944 120.400 0.322 0.000 2.388 154 D HA 0.360 5.001 4.640 0.002 0.000 0.221 154 D C 0.838 177.211 176.300 0.122 0.000 1.133 154 D CA 0.339 54.444 54.000 0.174 0.000 0.831 154 D CB -0.154 40.723 40.800 0.128 0.000 0.962 154 D HN 0.750 nan 8.370 nan 0.000 0.502 155 G N 0.634 109.514 108.800 0.132 0.000 2.681 155 G HA2 -0.190 3.771 3.960 0.002 0.000 0.220 155 G HA3 -0.190 3.771 3.960 0.002 0.000 0.220 155 G C -2.628 172.283 174.900 0.018 0.000 1.353 155 G CA -0.877 44.267 45.100 0.074 0.000 0.872 155 G HN 0.210 nan 8.290 nan 0.000 0.557 156 P HA 0.122 nan 4.420 nan 0.000 0.261 156 P C 0.635 177.918 177.300 -0.028 0.000 1.173 156 P CA 1.036 64.116 63.100 -0.032 0.000 0.760 156 P CB 0.200 31.890 31.700 -0.017 0.000 0.783 157 N N 1.192 119.861 118.700 -0.052 0.000 3.057 157 N HA -0.243 4.498 4.740 0.002 0.000 0.194 157 N C 0.849 176.308 175.510 -0.085 0.000 0.872 157 N CA 1.593 54.616 53.050 -0.045 0.000 0.916 157 N CB -1.592 36.921 38.487 0.044 0.000 0.864 157 N HN 0.793 nan 8.380 nan 0.000 0.641 158 G N 0.288 109.061 108.800 -0.045 0.000 2.556 158 G HA2 -0.288 3.673 3.960 0.002 0.000 0.283 158 G HA3 -0.288 3.673 3.960 0.002 0.000 0.283 158 G C 0.270 175.131 174.900 -0.066 0.000 1.177 158 G CA 0.848 45.933 45.100 -0.025 0.000 0.978 158 G HN 1.576 nan 8.290 nan 0.000 0.554 159 I N 0.144 120.710 120.570 -0.007 0.000 2.529 159 I HA 0.511 4.682 4.170 0.002 0.000 0.284 159 I C 1.224 177.277 176.117 -0.105 0.000 1.082 159 I CA -0.803 60.498 61.300 0.001 0.000 1.406 159 I CB 0.736 38.821 38.000 0.141 0.000 1.405 159 I HN 0.385 nan 8.210 nan 0.000 0.548 160 L N 6.657 127.764 121.223 -0.194 0.000 2.298 160 L HA 0.536 4.878 4.340 0.002 0.000 0.209 160 L C 0.955 177.685 176.870 -0.234 0.000 1.084 160 L CA 1.063 55.724 54.840 -0.299 0.000 0.816 160 L CB -1.173 40.653 42.059 -0.387 0.000 0.967 160 L HN 0.963 nan 8.230 nan 0.000 0.460 161 A N -1.973 120.741 122.820 -0.177 0.000 2.483 161 A HA 0.619 4.941 4.320 0.002 0.000 0.294 161 A C -1.474 176.101 177.584 -0.015 0.000 1.077 161 A CA -0.534 51.334 52.037 -0.280 0.000 0.633 161 A CB 0.844 19.482 19.000 -0.604 0.000 1.318 161 A HN 0.374 nan 8.150 nan 0.000 0.455 162 H N -1.472 117.587 119.070 -0.018 0.000 3.064 162 H HA 0.827 5.384 4.556 0.002 0.000 0.352 162 H C -0.786 174.359 175.328 -0.306 0.000 1.260 162 H CA -0.476 55.478 56.048 -0.157 0.000 1.160 162 H CB 1.463 31.133 29.762 -0.155 0.000 1.879 162 H HN 1.645 nan 8.280 nan 0.000 0.544 163 A N 1.987 124.674 122.820 -0.222 0.000 2.469 163 A HA 0.669 4.991 4.320 0.002 0.000 0.299 163 A C -1.769 175.536 177.584 -0.464 0.000 1.098 163 A CA -0.797 51.123 52.037 -0.196 0.000 0.737 163 A CB 1.573 20.571 19.000 -0.003 0.000 1.312 163 A HN 0.440 nan 8.150 nan 0.000 0.414 164 F N 0.954 120.872 119.950 -0.053 0.000 2.422 164 F HA 0.426 4.955 4.527 0.004 0.000 0.333 164 F C 1.122 176.903 175.800 -0.031 0.000 1.095 164 F CA -0.312 57.648 58.000 -0.067 0.000 1.038 164 F CB 1.727 40.692 39.000 -0.058 0.000 1.156 164 F HN 0.749 nan 8.300 nan 0.000 0.483 165 Q N 2.604 122.425 119.800 0.035 0.000 2.428 165 Q HA 0.207 4.548 4.340 0.002 0.000 0.276 165 Q C -2.639 173.307 176.000 -0.090 0.000 1.059 165 Q CA -1.742 54.042 55.803 -0.031 0.000 0.923 165 Q CB -0.297 28.395 28.738 -0.076 0.000 1.283 165 Q HN 0.277 nan 8.270 nan 0.000 0.447 166 P HA 0.074 nan 4.420 nan 0.000 0.261 166 P C -0.373 176.521 177.300 -0.677 0.000 1.173 166 P CA 1.069 63.672 63.100 -0.828 0.000 0.760 166 P CB 0.399 31.412 31.700 -1.145 0.000 0.783 167 G N 1.302 109.652 108.800 -0.751 0.000 2.313 167 G HA2 0.218 4.179 3.960 0.002 0.000 0.296 167 G HA3 0.218 4.179 3.960 0.002 0.000 0.296 167 G C -1.757 173.079 174.900 -0.107 0.000 1.356 167 G CA -0.611 44.285 45.100 -0.341 0.000 0.833 167 G HN 0.279 nan 8.290 nan 0.000 0.552 168 Q N -0.137 119.645 119.800 -0.030 0.000 2.368 168 Q HA 0.565 4.907 4.340 0.002 0.000 0.237 168 Q C 1.330 177.352 176.000 0.036 0.000 0.987 168 Q CA 1.108 56.939 55.803 0.046 0.000 0.896 168 Q CB 0.870 29.626 28.738 0.030 0.000 1.241 168 Q HN 2.101 nan 8.270 nan 0.000 0.485 169 G N 1.909 110.743 108.800 0.057 0.000 2.591 169 G HA2 -0.388 3.573 3.960 0.002 0.000 0.298 169 G HA3 -0.388 3.573 3.960 0.002 0.000 0.298 169 G C 0.843 175.753 174.900 0.016 0.000 1.195 169 G CA 0.337 45.453 45.100 0.027 0.000 0.989 169 G HN 0.607 nan 8.290 nan 0.000 0.551 170 I N 3.736 124.257 120.570 -0.083 0.000 2.530 170 I HA 0.189 4.360 4.170 0.002 0.000 0.257 170 I C 2.174 178.199 176.117 -0.153 0.000 1.179 170 I CA 1.666 62.828 61.300 -0.230 0.000 1.440 170 I CB -0.927 36.743 38.000 -0.549 0.000 1.087 170 I HN 1.004 nan 8.210 nan 0.000 0.440 171 G N -0.294 108.495 108.800 -0.019 0.000 2.321 171 G HA2 0.333 4.294 3.960 0.002 0.000 0.237 171 G HA3 0.333 4.294 3.960 0.002 0.000 0.237 171 G C 1.126 176.177 174.900 0.252 0.000 1.282 171 G CA 0.073 45.226 45.100 0.089 0.000 0.886 171 G HN 0.922 nan 8.290 nan 0.000 0.528 172 G N 1.976 110.973 108.800 0.328 0.000 2.284 172 G HA2 -0.286 3.675 3.960 0.002 0.000 0.261 172 G HA3 -0.286 3.675 3.960 0.002 0.000 0.261 172 G C 0.327 175.477 174.900 0.417 0.000 0.997 172 G CA 0.595 46.010 45.100 0.525 0.000 0.621 172 G HN 0.835 nan 8.290 nan 0.000 0.534 173 D N 1.067 121.678 120.400 0.352 0.000 2.399 173 D HA 0.588 5.230 4.640 0.002 0.000 0.241 173 D C 0.516 176.979 176.300 0.272 0.000 1.133 173 D CA 1.131 55.310 54.000 0.298 0.000 0.890 173 D CB 1.259 42.188 40.800 0.215 0.000 1.201 173 D HN 0.914 nan 8.370 nan 0.000 0.432 174 A N 2.060 125.004 122.820 0.207 0.000 2.343 174 A HA 0.521 4.842 4.320 0.002 0.000 0.308 174 A C -1.115 176.487 177.584 0.030 0.000 1.092 174 A CA -0.664 51.396 52.037 0.038 0.000 0.751 174 A CB 0.718 19.763 19.000 0.075 0.000 1.203 174 A HN 0.683 nan 8.150 nan 0.000 0.452 175 H N 0.801 119.826 119.070 -0.076 0.000 2.489 175 H HA 0.553 5.110 4.556 0.002 0.000 0.343 175 H C -1.446 173.619 175.328 -0.437 0.000 1.086 175 H CA -0.451 55.538 56.048 -0.099 0.000 1.198 175 H CB 1.764 31.652 29.762 0.211 0.000 1.490 175 H HN 0.591 nan 8.280 nan 0.000 0.504 176 F N 0.916 120.631 119.950 -0.392 0.000 2.469 176 F HA 0.092 4.620 4.527 0.002 0.000 0.332 176 F C 0.537 175.954 175.800 -0.638 0.000 1.103 176 F CA -0.976 56.652 58.000 -0.621 0.000 0.979 176 F CB 1.212 39.549 39.000 -1.105 0.000 1.137 176 F HN 0.519 nan 8.300 nan 0.000 0.463 177 D N 2.458 122.435 120.400 -0.706 0.000 2.349 177 D HA 0.128 4.770 4.640 0.002 0.000 0.266 177 D C 0.940 177.336 176.300 0.161 0.000 1.293 177 D CA 0.234 53.796 54.000 -0.729 0.000 0.926 177 D CB 1.387 41.721 40.800 -0.777 0.000 1.090 177 D HN 0.680 nan 8.370 nan 0.000 0.502 178 A N 4.410 127.362 122.820 0.220 0.000 2.125 178 A HA -0.154 4.167 4.320 0.002 0.000 0.219 178 A C 1.680 179.414 177.584 0.250 0.000 1.156 178 A CA 1.013 53.268 52.037 0.364 0.000 0.671 178 A CB -0.183 18.988 19.000 0.285 0.000 0.794 178 A HN 0.698 nan 8.150 nan 0.000 0.459 179 E N 0.270 120.550 120.200 0.133 0.000 2.502 179 E HA -0.006 4.345 4.350 0.002 0.000 0.194 179 E C -0.236 176.332 176.600 -0.053 0.000 1.062 179 E CA -0.050 56.381 56.400 0.052 0.000 0.867 179 E CB 0.165 29.896 29.700 0.052 0.000 0.888 179 E HN 0.583 nan 8.360 nan 0.000 0.510 180 E N 1.042 121.146 120.200 -0.161 0.000 2.318 180 E HA 0.144 4.496 4.350 0.002 0.000 0.265 180 E C -0.177 176.078 176.600 -0.574 0.000 1.069 180 E CA -0.100 56.015 56.400 -0.475 0.000 0.893 180 E CB 1.063 30.153 29.700 -1.016 0.000 1.076 180 E HN -0.180 nan 8.360 nan 0.000 0.414 181 T N 1.910 116.196 114.554 -0.447 0.000 2.761 181 T HA 0.205 4.557 4.350 0.002 0.000 0.296 181 T C -0.544 173.893 174.700 -0.438 0.000 0.934 181 T CA -0.173 61.747 62.100 -0.301 0.000 1.091 181 T CB 0.034 68.781 68.868 -0.202 0.000 0.896 181 T HN 0.207 nan 8.240 nan 0.000 0.515 182 W N 2.770 124.090 121.300 0.033 0.000 2.429 182 W HA 0.502 5.164 4.660 0.003 0.000 0.314 182 W C 0.774 177.304 176.519 0.019 0.000 1.062 182 W CA -0.779 56.593 57.345 0.046 0.000 1.211 182 W CB 1.326 30.809 29.460 0.037 0.000 1.305 182 W HN 0.689 nan 8.180 nan 0.000 0.476 183 T N -1.214 113.509 114.554 0.281 0.000 2.831 183 T HA 0.432 4.783 4.350 0.002 0.000 0.287 183 T C -0.146 174.666 174.700 0.188 0.000 1.070 183 T CA -1.031 61.165 62.100 0.160 0.000 1.010 183 T CB 1.543 70.442 68.868 0.053 0.000 1.264 183 T HN 0.573 nan 8.240 nan 0.000 0.532 184 N N -0.791 117.983 118.700 0.124 0.000 2.451 184 N HA 0.326 5.067 4.740 0.002 0.000 0.271 184 N C 0.111 175.684 175.510 0.106 0.000 1.410 184 N CA -0.616 52.515 53.050 0.135 0.000 0.884 184 N CB 0.961 39.506 38.487 0.097 0.000 1.332 184 N HN 0.873 nan 8.380 nan 0.000 0.498 185 T N -3.412 111.182 114.554 0.065 0.000 2.591 185 T HA 0.287 4.639 4.350 0.002 0.000 0.274 185 T C 1.099 175.645 174.700 -0.257 0.000 0.945 185 T CA 0.058 62.142 62.100 -0.027 0.000 1.087 185 T CB 0.842 69.666 68.868 -0.073 0.000 1.416 185 T HN 0.019 nan 8.240 nan 0.000 0.514 186 S N -0.133 115.218 115.700 -0.582 0.000 2.522 186 S HA 0.371 4.842 4.470 0.002 0.000 0.227 186 S C 1.145 175.289 174.600 -0.760 0.000 0.986 186 S CA -0.024 57.337 58.200 -1.398 0.000 0.929 186 S CB -0.958 61.638 63.200 -1.006 0.000 0.769 186 S HN 1.131 nan 8.310 nan 0.000 0.529 187 A N 2.233 124.818 122.820 -0.392 0.000 2.445 187 A HA 0.438 4.760 4.320 0.002 0.000 0.242 187 A C 0.105 177.533 177.584 -0.260 0.000 1.075 187 A CA -0.574 51.299 52.037 -0.275 0.000 0.777 187 A CB -0.104 18.778 19.000 -0.197 0.000 1.013 187 A HN 0.395 nan 8.150 nan 0.000 0.493 188 N N 0.628 119.101 118.700 -0.378 0.000 2.468 188 N HA 0.323 5.064 4.740 0.002 0.000 0.265 188 N C -1.325 173.820 175.510 -0.608 0.000 1.199 188 N CA 0.825 53.427 53.050 -0.746 0.000 0.928 188 N CB 0.050 37.758 38.487 -1.298 0.000 1.059 188 N HN 0.536 nan 8.380 nan 0.000 0.467 189 Y N 0.270 120.379 120.300 -0.318 0.000 2.376 189 Y HA 0.256 4.808 4.550 0.003 0.000 0.340 189 Y C 0.751 176.690 175.900 0.065 0.000 0.965 189 Y CA -0.947 56.963 58.100 -0.317 0.000 1.078 189 Y CB 1.259 39.301 38.460 -0.696 0.000 1.193 189 Y HN 0.420 nan 8.280 nan 0.000 0.452 190 N N 3.488 122.451 118.700 0.438 0.000 2.438 190 N HA -0.055 4.687 4.740 0.002 0.000 0.267 190 N C 0.759 176.582 175.510 0.522 0.000 1.222 190 N CA 0.092 53.437 53.050 0.492 0.000 0.930 190 N CB 0.883 39.748 38.487 0.630 0.000 1.083 190 N HN 0.824 nan 8.380 nan 0.000 0.476 191 L N 6.718 128.219 121.223 0.464 0.000 2.046 191 L HA -0.089 4.252 4.340 0.002 0.000 0.208 191 L C 1.906 178.861 176.870 0.141 0.000 1.077 191 L CA 1.657 56.664 54.840 0.278 0.000 0.747 191 L CB -0.924 41.191 42.059 0.093 0.000 0.896 191 L HN 0.666 nan 8.230 nan 0.000 0.432 192 F N -0.294 119.695 119.950 0.064 0.000 2.095 192 F HA -0.241 4.287 4.527 0.002 0.000 0.298 192 F C 1.979 177.768 175.800 -0.020 0.000 1.104 192 F CA 1.969 59.967 58.000 -0.004 0.000 1.232 192 F CB -0.489 38.515 39.000 0.006 0.000 0.987 192 F HN 0.072 nan 8.300 nan 0.000 0.475 193 L N -0.519 120.584 121.223 -0.200 0.000 2.056 193 L HA -0.191 4.151 4.340 0.002 0.000 0.207 193 L C 2.436 179.252 176.870 -0.090 0.000 1.078 193 L CA 1.059 55.708 54.840 -0.318 0.000 0.749 193 L CB -0.796 41.223 42.059 -0.067 0.000 0.901 193 L HN 0.051 nan 8.230 nan 0.000 0.433 194 V N -0.032 119.971 119.914 0.148 0.000 2.358 194 V HA -0.262 3.859 4.120 0.002 0.000 0.246 194 V C 2.715 178.826 176.094 0.028 0.000 1.047 194 V CA 1.738 64.152 62.300 0.190 0.000 1.035 194 V CB -0.777 31.278 31.823 0.387 0.000 0.658 194 V HN 0.468 nan 8.190 nan 0.000 0.452 195 A N 0.064 122.828 122.820 -0.093 0.000 1.902 195 A HA -0.114 4.207 4.320 0.002 0.000 0.217 195 A C 2.444 179.522 177.584 -0.843 0.000 1.181 195 A CA 2.047 53.796 52.037 -0.479 0.000 0.623 195 A CB -0.827 17.854 19.000 -0.531 0.000 0.818 195 A HN 0.561 nan 8.150 nan 0.000 0.443 196 A N -0.886 121.635 122.820 -0.498 0.000 1.908 196 A HA -0.221 4.100 4.320 0.002 0.000 0.218 196 A C 2.019 179.656 177.584 0.089 0.000 1.181 196 A CA 2.188 54.097 52.037 -0.214 0.000 0.627 196 A CB -0.922 17.810 19.000 -0.446 0.000 0.818 196 A HN 0.821 nan 8.150 nan 0.000 0.445 197 H N -0.478 118.540 119.070 -0.087 0.000 2.326 197 H HA -0.085 4.473 4.556 0.002 0.000 0.301 197 H C 1.976 177.270 175.328 -0.056 0.000 1.081 197 H CA 1.744 57.803 56.048 0.018 0.000 1.334 197 H CB 0.090 29.870 29.762 0.030 0.000 1.385 197 H HN 0.372 nan 8.280 nan 0.000 0.504 198 E N 0.463 120.645 120.200 -0.031 0.000 2.077 198 E HA -0.181 4.171 4.350 0.002 0.000 0.193 198 E C 2.221 178.779 176.600 -0.071 0.000 0.989 198 E CA 1.080 57.429 56.400 -0.085 0.000 0.800 198 E CB -0.568 28.906 29.700 -0.377 0.000 0.746 198 E HN 0.636 nan 8.360 nan 0.000 0.452 199 F N 0.533 120.409 119.950 -0.123 0.000 2.333 199 F HA -0.073 4.456 4.527 0.003 0.000 0.300 199 F C 2.380 177.890 175.800 -0.483 0.000 1.083 199 F CA 0.300 58.149 58.000 -0.253 0.000 1.395 199 F CB -0.244 38.527 39.000 -0.382 0.000 1.056 199 F HN 0.121 nan 8.300 nan 0.000 0.529 200 G N -0.424 108.142 108.800 -0.389 0.000 2.402 200 G HA2 -0.203 3.759 3.960 0.002 0.000 0.216 200 G HA3 -0.203 3.759 3.960 0.002 0.000 0.216 200 G C 1.370 176.003 174.900 -0.445 0.000 1.162 200 G CA 0.546 45.173 45.100 -0.788 0.000 0.777 200 G HN 0.305 nan 8.290 nan 0.000 0.539 201 H N 1.048 119.974 119.070 -0.239 0.000 2.321 201 H HA -0.015 4.543 4.556 0.002 0.000 0.300 201 H C 3.002 178.292 175.328 -0.064 0.000 1.087 201 H CA 1.473 57.415 56.048 -0.177 0.000 1.319 201 H CB -0.433 29.220 29.762 -0.181 0.000 1.379 201 H HN 0.272 nan 8.280 nan 0.000 0.501 202 S N 0.572 116.363 115.700 0.152 0.000 2.419 202 S HA -0.071 4.400 4.470 0.002 0.000 0.235 202 S C 2.225 177.040 174.600 0.359 0.000 1.019 202 S CA 0.631 58.993 58.200 0.271 0.000 0.982 202 S CB -0.140 63.269 63.200 0.349 0.000 0.789 202 S HN 0.287 nan 8.310 nan 0.000 0.490 203 L N 0.038 121.365 121.223 0.172 0.000 2.558 203 L HA 0.243 4.584 4.340 0.002 0.000 0.225 203 L C 1.750 178.766 176.870 0.244 0.000 1.128 203 L CA 0.486 55.485 54.840 0.265 0.000 0.868 203 L CB -0.208 41.837 42.059 -0.023 0.000 1.006 203 L HN 0.504 nan 8.230 nan 0.000 0.454 204 G N -0.101 108.744 108.800 0.075 0.000 2.184 204 G HA2 -0.209 3.752 3.960 0.002 0.000 0.206 204 G HA3 -0.209 3.752 3.960 0.002 0.000 0.206 204 G C -0.092 174.794 174.900 -0.024 0.000 0.995 204 G CA -0.573 44.534 45.100 0.012 0.000 0.651 204 G HN 0.076 nan 8.290 nan 0.000 0.511 205 L N 1.463 122.645 121.223 -0.069 0.000 2.397 205 L HA 0.731 5.072 4.340 0.002 0.000 0.271 205 L C 1.070 177.881 176.870 -0.099 0.000 1.148 205 L CA 0.724 55.512 54.840 -0.086 0.000 0.825 205 L CB 1.123 43.102 42.059 -0.134 0.000 1.117 205 L HN 0.461 nan 8.230 nan 0.000 0.456 206 A N 2.097 124.886 122.820 -0.052 0.000 2.239 206 A HA 0.476 4.797 4.320 0.002 0.000 0.303 206 A C -0.283 177.294 177.584 -0.012 0.000 1.114 206 A CA -0.406 51.603 52.037 -0.047 0.000 0.871 206 A CB 0.055 19.050 19.000 -0.008 0.000 1.201 206 A HN 0.762 nan 8.150 nan 0.000 0.506 207 H N -0.426 118.678 119.070 0.058 0.000 2.690 207 H HA 0.370 4.928 4.556 0.003 0.000 0.365 207 H C 0.396 175.758 175.328 0.056 0.000 1.142 207 H CA 0.639 56.721 56.048 0.057 0.000 1.417 207 H CB 0.901 30.707 29.762 0.074 0.000 1.446 207 H HN 0.594 nan 8.280 nan 0.000 0.599 208 S N 0.563 116.402 115.700 0.231 0.000 2.593 208 S HA 0.152 4.623 4.470 0.002 0.000 0.297 208 S C 0.681 175.411 174.600 0.217 0.000 1.112 208 S CA -0.792 57.523 58.200 0.191 0.000 1.043 208 S CB 1.391 64.707 63.200 0.193 0.000 1.054 208 S HN 0.639 nan 8.310 nan 0.000 0.516 209 S N 1.721 117.539 115.700 0.197 0.000 2.558 209 S HA 0.103 4.574 4.470 0.002 0.000 0.217 209 S C 0.138 174.920 174.600 0.303 0.000 0.975 209 S CA -0.143 58.198 58.200 0.235 0.000 0.912 209 S CB -0.181 63.103 63.200 0.141 0.000 0.776 209 S HN 0.800 nan 8.310 nan 0.000 0.526 210 D N 3.029 123.563 120.400 0.224 0.000 2.338 210 D HA 0.116 4.757 4.640 0.002 0.000 0.255 210 D C -1.473 174.786 176.300 -0.069 0.000 1.237 210 D CA -2.111 51.939 54.000 0.082 0.000 0.883 210 D CB 1.256 42.093 40.800 0.062 0.000 1.087 210 D HN 0.067 nan 8.370 nan 0.000 0.485 211 P HA -0.085 nan 4.420 nan 0.000 0.223 211 P C 0.967 177.967 177.300 -0.500 0.000 1.144 211 P CA 0.661 63.169 63.100 -0.988 0.000 0.783 211 P CB 0.298 31.599 31.700 -0.664 0.000 0.771 212 G N -1.013 107.652 108.800 -0.226 0.000 3.088 212 G HA2 0.355 4.316 3.960 0.002 0.000 0.217 212 G HA3 0.355 4.316 3.960 0.002 0.000 0.217 212 G C 0.545 175.422 174.900 -0.038 0.000 1.159 212 G CA 0.214 45.244 45.100 -0.117 0.000 0.760 212 G HN 0.445 nan 8.290 nan 0.000 0.550 213 A N 0.149 122.975 122.820 0.010 0.000 2.327 213 A HA 0.576 4.898 4.320 0.002 0.000 0.283 213 A C 1.223 178.901 177.584 0.156 0.000 1.127 213 A CA -0.598 51.492 52.037 0.088 0.000 0.810 213 A CB 0.984 20.062 19.000 0.130 0.000 1.066 213 A HN 0.282 nan 8.150 nan 0.000 0.492 214 L N 2.064 123.379 121.223 0.152 0.000 2.127 214 L HA -0.107 4.234 4.340 0.002 0.000 0.211 214 L C 1.687 178.758 176.870 0.335 0.000 1.089 214 L CA 1.945 56.907 54.840 0.204 0.000 0.757 214 L CB -0.384 41.760 42.059 0.142 0.000 0.899 214 L HN 0.670 nan 8.230 nan 0.000 0.434 215 M N -1.261 118.504 119.600 0.274 0.000 2.628 215 M HA 0.001 4.482 4.480 0.002 0.000 0.232 215 M C 0.042 176.558 176.300 0.360 0.000 1.128 215 M CA -0.153 55.291 55.300 0.240 0.000 1.040 215 M CB -1.615 31.062 32.600 0.128 0.000 1.608 215 M HN 0.219 nan 8.290 nan 0.000 0.507 216 Y N 4.191 124.605 120.300 0.189 0.000 2.511 216 Y HA 0.096 4.647 4.550 0.002 0.000 0.332 216 Y C -1.333 174.579 175.900 0.020 0.000 1.177 216 Y CA -1.550 56.599 58.100 0.082 0.000 1.422 216 Y CB 0.697 39.183 38.460 0.042 0.000 1.271 216 Y HN 0.070 nan 8.280 nan 0.000 0.550 217 P HA -0.056 nan 4.420 nan 0.000 0.246 217 P C -1.327 175.724 177.300 -0.415 0.000 1.675 217 P CA 0.758 63.432 63.100 -0.710 0.000 0.908 217 P CB -0.368 30.803 31.700 -0.880 0.000 1.890 218 N N 0.117 118.712 118.700 -0.174 0.000 2.636 218 N HA 0.112 4.854 4.740 0.002 0.000 0.261 218 N C -1.906 173.651 175.510 0.078 0.000 1.195 218 N CA -0.529 52.522 53.050 0.001 0.000 0.902 218 N CB 1.468 40.029 38.487 0.124 0.000 1.627 218 N HN -0.112 nan 8.380 nan 0.000 0.491 219 Y N 2.318 122.620 120.300 0.004 0.000 2.320 219 Y HA 0.666 5.218 4.550 0.002 0.000 0.334 219 Y C -0.983 174.981 175.900 0.107 0.000 1.055 219 Y CA -0.153 57.973 58.100 0.042 0.000 1.143 219 Y CB 1.135 39.640 38.460 0.075 0.000 1.193 219 Y HN 0.581 nan 8.280 nan 0.000 0.477 220 A N 6.810 129.235 122.820 -0.659 0.000 2.491 220 A HA 0.402 4.724 4.320 0.002 0.000 0.293 220 A C -1.894 175.365 177.584 -0.541 0.000 1.047 220 A CA -0.656 51.136 52.037 -0.408 0.000 0.735 220 A CB 0.176 19.095 19.000 -0.135 0.000 1.281 220 A HN 0.769 nan 8.150 nan 0.000 0.398 221 F N 3.551 123.219 119.950 -0.470 0.000 2.471 221 F HA 0.614 5.142 4.527 0.002 0.000 0.353 221 F C 0.670 176.387 175.800 -0.139 0.000 1.113 221 F CA 0.587 58.426 58.000 -0.268 0.000 1.262 221 F CB 0.647 39.608 39.000 -0.065 0.000 1.146 221 F HN 0.614 nan 8.300 nan 0.000 0.578 222 R N 3.729 123.620 120.500 -1.014 0.000 2.698 222 R HA 0.212 4.553 4.340 0.002 0.000 0.275 222 R C -1.057 174.681 176.300 -0.936 0.000 1.001 222 R CA -1.221 54.507 56.100 -0.619 0.000 0.896 222 R CB 1.232 31.385 30.300 -0.245 0.000 1.218 222 R HN 0.496 nan 8.270 nan 0.000 0.462 223 E N 2.302 122.258 120.200 -0.406 0.000 2.729 223 E HA -0.072 4.280 4.350 0.002 0.000 0.246 223 E C 0.912 177.436 176.600 -0.127 0.000 0.984 223 E CA 0.617 56.902 56.400 -0.193 0.000 0.951 223 E CB 0.724 30.422 29.700 -0.003 0.000 0.914 223 E HN 0.705 nan 8.360 nan 0.000 0.509 224 T N -0.912 113.574 114.554 -0.114 0.000 3.043 224 T HA -0.067 4.285 4.350 0.002 0.000 0.263 224 T C 0.943 175.618 174.700 -0.041 0.000 1.094 224 T CA 0.309 62.378 62.100 -0.052 0.000 1.127 224 T CB 0.023 68.877 68.868 -0.022 0.000 0.905 224 T HN 0.288 nan 8.240 nan 0.000 0.490 225 S N 2.600 118.298 115.700 -0.002 0.000 2.498 225 S HA 0.215 4.686 4.470 0.002 0.000 0.281 225 S C 0.241 174.849 174.600 0.013 0.000 1.265 225 S CA -0.604 57.587 58.200 -0.015 0.000 1.071 225 S CB -0.268 62.935 63.200 0.004 0.000 0.894 225 S HN 0.478 nan 8.310 nan 0.000 0.491 226 N N -0.421 118.276 118.700 -0.005 0.000 2.708 226 N HA -0.229 4.513 4.740 0.002 0.000 0.251 226 N C -0.431 175.107 175.510 0.047 0.000 1.123 226 N CA 1.218 54.275 53.050 0.012 0.000 0.739 226 N CB -2.358 36.129 38.487 -0.000 0.000 1.113 226 N HN 0.875 nan 8.380 nan 0.000 0.561 227 Y N 1.657 121.937 120.300 -0.034 0.000 2.578 227 Y HA 0.285 4.836 4.550 0.002 0.000 0.339 227 Y C 0.765 176.679 175.900 0.023 0.000 1.231 227 Y CA 0.231 58.336 58.100 0.008 0.000 1.461 227 Y CB 0.573 39.089 38.460 0.094 0.000 1.323 227 Y HN 0.234 nan 8.280 nan 0.000 0.590 228 S N 5.611 120.941 115.700 -0.616 0.000 2.595 228 S HA 0.443 4.915 4.470 0.002 0.000 0.281 228 S C -1.299 172.898 174.600 -0.672 0.000 1.117 228 S CA -1.191 56.755 58.200 -0.423 0.000 0.873 228 S CB 1.534 64.599 63.200 -0.225 0.000 1.108 228 S HN 0.781 nan 8.310 nan 0.000 0.477 229 L N 2.394 123.380 121.223 -0.396 0.000 2.601 229 L HA 0.286 4.627 4.340 0.002 0.000 0.277 229 L C -2.241 174.445 176.870 -0.306 0.000 1.219 229 L CA -0.635 53.978 54.840 -0.379 0.000 0.915 229 L CB -0.615 41.227 42.059 -0.362 0.000 1.160 229 L HN 0.550 nan 8.230 nan 0.000 0.494 230 P HA 0.051 nan 4.420 nan 0.000 0.273 230 P C 0.099 177.343 177.300 -0.094 0.000 1.250 230 P CA -0.372 62.631 63.100 -0.161 0.000 0.793 230 P CB 0.504 32.149 31.700 -0.092 0.000 1.011 231 Q N 1.323 121.085 119.800 -0.064 0.000 2.045 231 Q HA -0.267 4.074 4.340 0.002 0.000 0.206 231 Q C 1.612 177.615 176.000 0.005 0.000 0.991 231 Q CA 2.385 58.171 55.803 -0.028 0.000 0.851 231 Q CB -1.209 27.515 28.738 -0.023 0.000 0.911 231 Q HN 0.478 nan 8.270 nan 0.000 0.418 232 D N -0.555 119.856 120.400 0.018 0.000 2.149 232 D HA -0.167 4.474 4.640 0.002 0.000 0.198 232 D C 1.133 177.486 176.300 0.087 0.000 0.990 232 D CA 1.596 55.627 54.000 0.052 0.000 0.839 232 D CB -0.147 40.689 40.800 0.060 0.000 0.948 232 D HN 0.385 nan 8.370 nan 0.000 0.460 233 D N -0.224 120.226 120.400 0.084 0.000 2.144 233 D HA -0.110 4.531 4.640 0.002 0.000 0.200 233 D C 2.309 178.723 176.300 0.191 0.000 0.978 233 D CA 0.553 54.648 54.000 0.159 0.000 0.833 233 D CB -0.024 40.811 40.800 0.059 0.000 0.961 233 D HN 0.391 nan 8.370 nan 0.000 0.470 234 I N 1.596 122.218 120.570 0.086 0.000 2.179 234 I HA -0.236 3.935 4.170 0.002 0.000 0.242 234 I C 1.977 178.172 176.117 0.129 0.000 1.088 234 I CA 1.046 62.406 61.300 0.100 0.000 1.357 234 I CB -0.134 37.888 38.000 0.037 0.000 1.051 234 I HN -0.157 nan 8.210 nan 0.000 0.409 235 D N 0.941 121.400 120.400 0.099 0.000 2.149 235 D HA -0.141 4.500 4.640 0.002 0.000 0.198 235 D C 2.141 178.511 176.300 0.118 0.000 0.990 235 D CA 1.580 55.635 54.000 0.091 0.000 0.839 235 D CB -0.552 40.289 40.800 0.068 0.000 0.948 235 D HN 0.420 nan 8.370 nan 0.000 0.460 236 G N 1.436 110.327 108.800 0.150 0.000 2.480 236 G HA2 -0.232 3.729 3.960 0.002 0.000 0.216 236 G HA3 -0.232 3.729 3.960 0.002 0.000 0.216 236 G C 1.722 176.737 174.900 0.191 0.000 1.200 236 G CA 1.278 46.475 45.100 0.163 0.000 0.782 236 G HN 0.333 nan 8.290 nan 0.000 0.554 237 I N -0.048 120.697 120.570 0.292 0.000 2.315 237 I HA -0.071 4.100 4.170 0.002 0.000 0.248 237 I C 2.602 178.895 176.117 0.292 0.000 1.117 237 I CA 1.529 63.034 61.300 0.341 0.000 1.404 237 I CB -0.669 37.600 38.000 0.448 0.000 1.071 237 I HN 0.111 nan 8.210 nan 0.000 0.419 238 Q N 1.689 121.621 119.800 0.220 0.000 2.077 238 Q HA -0.189 4.152 4.340 0.002 0.000 0.206 238 Q C 2.341 178.408 176.000 0.112 0.000 0.989 238 Q CA 2.461 58.360 55.803 0.159 0.000 0.853 238 Q CB -0.576 28.234 28.738 0.120 0.000 0.907 238 Q HN 0.589 nan 8.270 nan 0.000 0.418 239 A N -0.528 122.345 122.820 0.089 0.000 2.024 239 A HA -0.141 4.181 4.320 0.002 0.000 0.220 239 A C 1.976 179.558 177.584 -0.003 0.000 1.164 239 A CA 1.588 53.650 52.037 0.042 0.000 0.643 239 A CB -0.556 18.467 19.000 0.038 0.000 0.806 239 A HN 0.481 nan 8.150 nan 0.000 0.451 240 I N -3.373 117.189 120.570 -0.014 0.000 2.512 240 I HA -0.056 4.116 4.170 0.002 0.000 0.247 240 I C 1.822 177.736 176.117 -0.338 0.000 1.094 240 I CA 0.911 62.084 61.300 -0.213 0.000 1.427 240 I CB -0.096 37.713 38.000 -0.318 0.000 1.149 240 I HN 0.333 nan 8.210 nan 0.000 0.438 241 Y N 0.963 121.301 120.300 0.064 0.000 2.442 241 Y HA 0.448 4.999 4.550 0.002 0.000 0.250 241 Y C 1.343 177.275 175.900 0.052 0.000 1.113 241 Y CA 0.200 58.337 58.100 0.062 0.000 1.273 241 Y CB 0.038 38.544 38.460 0.077 0.000 1.138 241 Y HN 0.208 nan 8.280 nan 0.000 0.522 242 G N 0.000 108.907 108.800 0.178 0.000 5.446 242 G HA2 0.000 3.961 3.960 0.002 0.000 0.244 242 G HA3 0.000 3.961 3.960 0.002 0.000 0.244 242 G CA 0.000 45.173 45.100 0.122 0.000 0.502 242 G HN 0.000 nan 8.290 nan 0.000 0.925