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 1os2_1_F DATA FIRST_RESID 104 DATA SEQUENCE MMGPVWRKHY ITYRINNYTP DMNREDVDYA IRKAFQVWSN VTPLKFSKIN DATA SEQUENCE TGMADILVVF ARGAHGDDHA FDGKGGILAH AFGPGSGIGG DAHFDEDEFW DATA SEQUENCE TTHSGGTNLF LTAVHEIGHS LGLGHSSDPK AVMFPTYKYV DINTFRLSAD DATA SEQUENCE DIRGIQSLYG DPKEN 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 104 M HA 0.000 nan 4.480 nan 0.000 0.227 104 M C 0.000 176.274 176.300 -0.044 0.000 1.140 104 M CA 0.000 55.277 55.300 -0.038 0.000 0.988 104 M CB 0.000 32.579 32.600 -0.035 0.000 1.302 105 M N 0.695 120.263 119.600 -0.053 0.000 2.796 105 M HA 0.936 5.415 4.480 -0.003 0.000 0.303 105 M C 0.571 176.826 176.300 -0.075 0.000 1.240 105 M CA -0.852 54.410 55.300 -0.064 0.000 0.831 105 M CB 1.520 34.076 32.600 -0.073 0.000 1.750 105 M HN 0.625 nan 8.290 nan 0.000 0.484 106 G N 0.800 109.550 108.800 -0.083 0.000 2.664 106 G HA2 0.451 4.410 3.960 -0.003 0.000 0.242 106 G HA3 0.451 4.410 3.960 -0.003 0.000 0.242 106 G C -2.669 172.160 174.900 -0.118 0.000 1.225 106 G CA -0.860 44.184 45.100 -0.094 0.000 0.849 106 G HN 0.510 nan 8.290 nan 0.000 0.581 107 P HA 0.276 nan 4.420 nan 0.000 0.264 107 P C -0.430 176.756 177.300 -0.191 0.000 1.183 107 P CA -0.001 62.995 63.100 -0.175 0.000 0.763 107 P CB 1.164 32.755 31.700 -0.182 0.000 0.807 108 V N 4.415 124.198 119.914 -0.219 0.000 3.036 108 V HA 0.361 4.479 4.120 -0.003 0.000 0.288 108 V C -1.730 174.321 176.094 -0.073 0.000 1.407 108 V CA -0.861 61.345 62.300 -0.156 0.000 0.983 108 V CB 1.128 32.808 31.823 -0.238 0.000 1.128 108 V HN 0.448 nan 8.190 nan 0.000 0.439 109 W N 4.880 126.331 121.300 0.251 0.000 2.253 109 W HA 0.457 5.115 4.660 -0.003 0.000 0.322 109 W C 1.196 177.822 176.519 0.179 0.000 1.342 109 W CA -0.301 57.172 57.345 0.215 0.000 1.218 109 W CB 0.503 30.104 29.460 0.235 0.000 1.205 109 W HN 0.431 nan 8.180 nan 0.000 0.551 110 R N 3.642 124.321 120.500 0.299 0.000 4.779 110 R HA 0.145 4.484 4.340 -0.003 0.000 0.217 110 R C -0.399 176.002 176.300 0.168 0.000 1.934 110 R CA 0.178 56.385 56.100 0.179 0.000 1.623 110 R CB -0.359 29.997 30.300 0.094 0.000 1.364 110 R HN 0.375 nan 8.270 nan 0.000 0.799 111 K N -0.957 119.582 120.400 0.231 0.000 2.569 111 K HA 0.178 4.496 4.320 -0.003 0.000 0.259 111 K C -0.364 176.327 176.600 0.152 0.000 0.932 111 K CA -0.650 55.716 56.287 0.132 0.000 0.833 111 K CB 1.791 34.382 32.500 0.151 0.000 1.340 111 K HN 0.243 nan 8.250 nan 0.000 0.429 112 H N 0.217 119.202 119.070 -0.142 0.000 2.516 112 H HA 0.105 4.659 4.556 -0.003 0.000 0.284 112 H C -0.194 174.890 175.328 -0.405 0.000 0.999 112 H CA 0.224 56.084 56.048 -0.312 0.000 1.303 112 H CB 0.527 30.006 29.762 -0.473 0.000 1.452 112 H HN 0.387 nan 8.280 nan 0.000 0.530 113 Y N 1.507 121.760 120.300 -0.079 0.000 2.425 113 Y HA 0.301 4.849 4.550 -0.003 0.000 0.347 113 Y C -0.303 175.454 175.900 -0.238 0.000 0.976 113 Y CA -0.549 57.448 58.100 -0.172 0.000 1.190 113 Y CB 0.660 39.062 38.460 -0.096 0.000 1.136 113 Y HN -0.032 nan 8.280 nan 0.000 0.517 114 I N 3.401 123.854 120.570 -0.195 0.000 2.545 114 I HA 0.326 4.495 4.170 -0.003 0.000 0.292 114 I C -0.163 175.896 176.117 -0.097 0.000 1.040 114 I CA -0.766 60.388 61.300 -0.244 0.000 1.068 114 I CB 2.386 40.168 38.000 -0.364 0.000 1.251 114 I HN 0.503 nan 8.210 nan 0.000 0.424 115 T N 2.087 116.568 114.554 -0.121 0.000 2.943 115 T HA 0.688 5.037 4.350 -0.003 0.000 0.284 115 T C -0.803 173.904 174.700 0.012 0.000 1.015 115 T CA -0.600 61.452 62.100 -0.080 0.000 1.042 115 T CB 1.651 70.453 68.868 -0.110 0.000 1.055 115 T HN 0.516 nan 8.240 nan 0.000 0.500 116 Y N -1.000 119.216 120.300 -0.141 0.000 2.524 116 Y HA 0.795 5.343 4.550 -0.004 0.000 0.347 116 Y C -0.636 175.254 175.900 -0.016 0.000 1.005 116 Y CA -1.506 56.556 58.100 -0.064 0.000 1.025 116 Y CB 1.744 40.149 38.460 -0.092 0.000 1.275 116 Y HN 0.927 nan 8.280 nan 0.000 0.460 117 R N 3.822 124.419 120.500 0.162 0.000 2.621 117 R HA 0.610 4.948 4.340 -0.003 0.000 0.292 117 R C -1.627 174.763 176.300 0.150 0.000 0.969 117 R CA -0.851 55.293 56.100 0.073 0.000 0.887 117 R CB 1.475 31.801 30.300 0.043 0.000 1.180 117 R HN 0.974 nan 8.270 nan 0.000 0.450 118 I N 4.581 125.208 120.570 0.096 0.000 2.308 118 I HA -0.012 4.156 4.170 -0.003 0.000 0.293 118 I C 1.212 177.329 176.117 -0.001 0.000 1.078 118 I CA -0.088 61.211 61.300 -0.002 0.000 1.292 118 I CB 1.038 38.904 38.000 -0.224 0.000 1.423 118 I HN 0.788 nan 8.210 nan 0.000 0.493 119 N N 5.627 124.359 118.700 0.052 0.000 2.104 119 N HA -0.149 4.589 4.740 -0.003 0.000 0.190 119 N C 0.060 175.624 175.510 0.089 0.000 1.024 119 N CA 1.253 54.350 53.050 0.079 0.000 0.853 119 N CB 0.286 38.834 38.487 0.101 0.000 1.008 119 N HN 0.781 nan 8.380 nan 0.000 0.424 120 N N -1.923 116.824 118.700 0.078 0.000 2.598 120 N HA 0.049 4.788 4.740 -0.003 0.000 0.263 120 N C -1.854 173.689 175.510 0.056 0.000 1.254 120 N CA -0.593 52.539 53.050 0.136 0.000 0.863 120 N CB 0.408 38.985 38.487 0.150 0.000 1.586 120 N HN -0.007 nan 8.380 nan 0.000 0.491 121 Y N -0.061 120.239 120.300 -0.001 0.000 2.310 121 Y HA 0.309 4.858 4.550 -0.001 0.000 0.326 121 Y C 1.523 177.189 175.900 -0.390 0.000 1.151 121 Y CA -0.447 57.546 58.100 -0.179 0.000 1.195 121 Y CB 1.481 39.866 38.460 -0.125 0.000 1.210 121 Y HN 0.531 nan 8.280 nan 0.000 0.483 122 T N 5.072 119.112 114.554 -0.855 0.000 2.916 122 T HA 0.046 4.394 4.350 -0.003 0.000 0.303 122 T C -1.266 173.297 174.700 -0.228 0.000 1.025 122 T CA -1.517 60.193 62.100 -0.651 0.000 1.142 122 T CB 0.581 68.835 68.868 -1.022 0.000 0.947 122 T HN 0.511 nan 8.240 nan 0.000 0.544 123 P HA -0.059 nan 4.420 nan 0.000 0.223 123 P C 0.505 177.818 177.300 0.022 0.000 1.144 123 P CA 0.852 63.949 63.100 -0.005 0.000 0.783 123 P CB 0.184 31.907 31.700 0.039 0.000 0.771 124 D N -1.120 119.286 120.400 0.010 0.000 2.348 124 D HA 0.064 4.702 4.640 -0.003 0.000 0.216 124 D C 1.097 177.377 176.300 -0.033 0.000 0.970 124 D CA 0.913 54.935 54.000 0.036 0.000 0.889 124 D CB -0.011 40.713 40.800 -0.127 0.000 0.912 124 D HN 0.290 nan 8.370 nan 0.000 0.524 125 M N -0.145 119.426 119.600 -0.048 0.000 2.618 125 M HA 0.229 4.708 4.480 -0.003 0.000 0.281 125 M C -0.958 175.329 176.300 -0.021 0.000 1.267 125 M CA -0.850 54.425 55.300 -0.043 0.000 0.845 125 M CB 2.447 35.005 32.600 -0.069 0.000 1.732 125 M HN -0.350 nan 8.290 nan 0.000 0.461 126 N N 1.150 119.846 118.700 -0.007 0.000 2.518 126 N HA 0.172 4.911 4.740 -0.003 0.000 0.266 126 N C 0.368 175.868 175.510 -0.017 0.000 1.196 126 N CA 0.114 53.152 53.050 -0.020 0.000 0.947 126 N CB 1.021 39.500 38.487 -0.012 0.000 1.098 126 N HN 0.565 nan 8.380 nan 0.000 0.450 127 R N 1.647 122.090 120.500 -0.094 0.000 2.103 127 R HA -0.207 4.131 4.340 -0.003 0.000 0.242 127 R C 1.719 178.014 176.300 -0.009 0.000 1.142 127 R CA 1.750 57.743 56.100 -0.179 0.000 0.960 127 R CB -0.094 29.841 30.300 -0.607 0.000 0.858 127 R HN 0.727 nan 8.270 nan 0.000 0.439 128 E N 0.591 120.781 120.200 -0.017 0.000 2.118 128 E HA -0.211 4.137 4.350 -0.003 0.000 0.195 128 E C 1.096 177.763 176.600 0.111 0.000 0.992 128 E CA 1.372 57.800 56.400 0.046 0.000 0.804 128 E CB -0.194 29.512 29.700 0.010 0.000 0.741 128 E HN 0.303 nan 8.360 nan 0.000 0.458 129 D N 0.996 121.446 120.400 0.084 0.000 2.144 129 D HA -0.084 4.554 4.640 -0.003 0.000 0.200 129 D C 2.212 178.597 176.300 0.141 0.000 0.978 129 D CA 0.839 54.905 54.000 0.110 0.000 0.833 129 D CB -0.123 40.712 40.800 0.059 0.000 0.961 129 D HN 0.085 nan 8.370 nan 0.000 0.470 130 V N 1.536 121.528 119.914 0.130 0.000 2.343 130 V HA -0.222 3.897 4.120 -0.003 0.000 0.247 130 V C 1.896 178.085 176.094 0.158 0.000 1.051 130 V CA 1.692 64.062 62.300 0.118 0.000 1.036 130 V CB -0.390 31.538 31.823 0.174 0.000 0.654 130 V HN 0.062 nan 8.190 nan 0.000 0.451 131 D N -1.072 119.480 120.400 0.253 0.000 2.097 131 D HA -0.200 4.438 4.640 -0.003 0.000 0.195 131 D C 1.947 178.378 176.300 0.219 0.000 0.989 131 D CA 1.614 55.773 54.000 0.265 0.000 0.827 131 D CB -0.299 40.663 40.800 0.271 0.000 0.966 131 D HN 0.580 nan 8.370 nan 0.000 0.456 132 Y N 1.275 121.633 120.300 0.097 0.000 2.200 132 Y HA -0.078 4.471 4.550 -0.002 0.000 0.290 132 Y C 2.192 178.120 175.900 0.047 0.000 1.137 132 Y CA 1.524 59.663 58.100 0.064 0.000 1.163 132 Y CB -0.290 38.187 38.460 0.028 0.000 0.988 132 Y HN -0.058 nan 8.280 nan 0.000 0.518 133 A N 0.661 123.506 122.820 0.043 0.000 1.858 133 A HA -0.159 4.159 4.320 -0.003 0.000 0.216 133 A C 2.162 179.740 177.584 -0.011 0.000 1.190 133 A CA 1.906 53.947 52.037 0.007 0.000 0.617 133 A CB -0.964 18.077 19.000 0.069 0.000 0.827 133 A HN 0.467 nan 8.150 nan 0.000 0.443 134 I N -0.258 120.285 120.570 -0.046 0.000 2.163 134 I HA -0.219 3.949 4.170 -0.003 0.000 0.243 134 I C 2.593 178.678 176.117 -0.054 0.000 1.085 134 I CA 1.859 63.087 61.300 -0.121 0.000 1.347 134 I CB -1.209 36.744 38.000 -0.078 0.000 1.044 134 I HN 0.466 nan 8.210 nan 0.000 0.408 135 R N 1.576 122.108 120.500 0.053 0.000 2.096 135 R HA -0.225 4.114 4.340 -0.003 0.000 0.235 135 R C 2.289 178.604 176.300 0.024 0.000 1.127 135 R CA 1.868 58.046 56.100 0.129 0.000 0.968 135 R CB -0.172 30.207 30.300 0.132 0.000 0.861 135 R HN 0.286 nan 8.270 nan 0.000 0.440 136 K N -0.178 120.136 120.400 -0.143 0.000 2.211 136 K HA -0.062 4.256 4.320 -0.003 0.000 0.203 136 K C 1.803 178.476 176.600 0.122 0.000 1.050 136 K CA 1.223 57.435 56.287 -0.125 0.000 0.945 136 K CB -0.060 32.166 32.500 -0.456 0.000 0.732 136 K HN 0.244 nan 8.250 nan 0.000 0.451 137 A N 0.394 123.247 122.820 0.055 0.000 1.897 137 A HA -0.022 4.296 4.320 -0.003 0.000 0.215 137 A C 1.859 179.297 177.584 -0.245 0.000 1.181 137 A CA 0.888 52.805 52.037 -0.198 0.000 0.620 137 A CB -0.726 18.024 19.000 -0.418 0.000 0.821 137 A HN 0.363 nan 8.150 nan 0.000 0.443 138 F N 0.136 119.957 119.950 -0.215 0.000 2.161 138 F HA -0.238 4.287 4.527 -0.004 0.000 0.300 138 F C 2.674 178.474 175.800 0.000 0.000 1.089 138 F CA 1.775 59.581 58.000 -0.322 0.000 1.282 138 F CB -0.106 38.554 39.000 -0.566 0.000 1.010 138 F HN 0.352 nan 8.300 nan 0.000 0.485 139 Q N 0.386 120.312 119.800 0.210 0.000 2.224 139 Q HA -0.152 4.187 4.340 -0.003 0.000 0.203 139 Q C 2.153 178.229 176.000 0.126 0.000 0.970 139 Q CA 1.238 57.158 55.803 0.194 0.000 0.865 139 Q CB -0.085 28.727 28.738 0.122 0.000 0.922 139 Q HN 0.314 nan 8.270 nan 0.000 0.445 140 V N -0.116 119.808 119.914 0.016 0.000 2.343 140 V HA -0.258 3.860 4.120 -0.003 0.000 0.247 140 V C 1.495 177.501 176.094 -0.148 0.000 1.051 140 V CA 2.000 64.228 62.300 -0.121 0.000 1.036 140 V CB -0.549 31.062 31.823 -0.353 0.000 0.654 140 V HN 0.511 nan 8.190 nan 0.000 0.451 141 W N -0.744 120.625 121.300 0.115 0.000 2.494 141 W HA -0.036 4.623 4.660 -0.003 0.000 0.286 141 W C 2.814 179.460 176.519 0.211 0.000 1.218 141 W CA 0.758 58.192 57.345 0.148 0.000 1.313 141 W CB -0.378 29.161 29.460 0.132 0.000 1.105 141 W HN 0.013 nan 8.180 nan 0.000 0.561 142 S N 0.774 116.776 115.700 0.503 0.000 2.374 142 S HA -0.221 4.247 4.470 -0.003 0.000 0.227 142 S C 1.517 176.223 174.600 0.176 0.000 1.037 142 S CA 1.536 59.923 58.200 0.311 0.000 1.024 142 S CB -0.530 62.850 63.200 0.300 0.000 0.861 142 S HN 0.279 nan 8.310 nan 0.000 0.456 143 N N 1.153 119.942 118.700 0.148 0.000 2.348 143 N HA -0.085 4.654 4.740 -0.003 0.000 0.185 143 N C 1.163 176.720 175.510 0.079 0.000 1.019 143 N CA 1.352 54.454 53.050 0.087 0.000 0.880 143 N CB -0.158 38.362 38.487 0.055 0.000 0.965 143 N HN 0.518 nan 8.380 nan 0.000 0.437 144 V N -3.092 116.890 119.914 0.114 0.000 3.078 144 V HA 0.403 4.521 4.120 -0.003 0.000 0.344 144 V C 0.201 176.371 176.094 0.126 0.000 1.409 144 V CA -0.240 62.123 62.300 0.104 0.000 1.146 144 V CB -0.063 31.822 31.823 0.103 0.000 1.126 144 V HN 0.156 nan 8.190 nan 0.000 0.513 145 T N -3.915 110.702 114.554 0.105 0.000 2.787 145 T HA 0.601 4.949 4.350 -0.003 0.000 0.297 145 T C -2.800 171.862 174.700 -0.063 0.000 1.221 145 T CA -1.185 60.954 62.100 0.066 0.000 1.006 145 T CB 1.566 70.492 68.868 0.096 0.000 1.328 145 T HN -0.038 nan 8.240 nan 0.000 0.509 146 P HA 0.206 nan 4.420 nan 0.000 0.239 146 P C 0.115 177.117 177.300 -0.497 0.000 1.184 146 P CA 0.273 63.103 63.100 -0.450 0.000 0.760 146 P CB -0.197 30.932 31.700 -0.951 0.000 0.884 147 L N -0.257 120.749 121.223 -0.363 0.000 2.466 147 L HA 0.288 4.626 4.340 -0.003 0.000 0.257 147 L C 0.755 177.340 176.870 -0.474 0.000 1.189 147 L CA -0.008 54.525 54.840 -0.512 0.000 0.813 147 L CB 0.377 42.053 42.059 -0.638 0.000 1.118 147 L HN -0.209 nan 8.230 nan 0.000 0.471 148 K N 1.781 121.770 120.400 -0.684 0.000 2.589 148 K HA 0.449 4.767 4.320 -0.003 0.000 0.253 148 K C -1.724 174.623 176.600 -0.423 0.000 0.974 148 K CA -0.492 55.598 56.287 -0.329 0.000 0.835 148 K CB 1.876 34.351 32.500 -0.042 0.000 1.272 148 K HN 0.141 nan 8.250 nan 0.000 0.444 149 F N 1.066 121.023 119.950 0.012 0.000 2.492 149 F HA 0.535 5.060 4.527 -0.003 0.000 0.327 149 F C 0.412 176.184 175.800 -0.047 0.000 1.079 149 F CA -0.450 57.494 58.000 -0.093 0.000 0.967 149 F CB 2.236 41.073 39.000 -0.271 0.000 1.169 149 F HN 0.469 nan 8.300 nan 0.000 0.472 150 S N 1.106 116.858 115.700 0.087 0.000 2.533 150 S HA 0.434 4.903 4.470 -0.003 0.000 0.271 150 S C -1.248 173.073 174.600 -0.464 0.000 1.143 150 S CA -1.228 56.921 58.200 -0.085 0.000 0.891 150 S CB 1.719 64.865 63.200 -0.092 0.000 1.105 150 S HN 0.635 nan 8.310 nan 0.000 0.468 151 K N 2.521 122.500 120.400 -0.702 0.000 2.379 151 K HA 0.446 4.764 4.320 -0.003 0.000 0.284 151 K C -0.144 176.189 176.600 -0.446 0.000 1.044 151 K CA -0.498 55.201 56.287 -0.980 0.000 0.974 151 K CB 0.128 32.240 32.500 -0.646 0.000 0.962 151 K HN 0.746 nan 8.250 nan 0.000 0.474 152 I N 1.143 121.498 120.570 -0.359 0.000 2.740 152 I HA 0.377 4.545 4.170 -0.003 0.000 0.303 152 I C -0.385 175.662 176.117 -0.117 0.000 1.044 152 I CA -0.949 60.243 61.300 -0.181 0.000 1.064 152 I CB 2.155 40.075 38.000 -0.135 0.000 1.249 152 I HN 0.499 nan 8.210 nan 0.000 0.433 153 N N 1.844 120.507 118.700 -0.061 0.000 2.348 153 N HA 0.096 4.834 4.740 -0.003 0.000 0.183 153 N C 0.097 175.607 175.510 0.001 0.000 1.094 153 N CA 0.686 53.728 53.050 -0.013 0.000 0.885 153 N CB 0.722 39.210 38.487 0.002 0.000 1.065 153 N HN 0.893 nan 8.380 nan 0.000 0.472 154 T N -2.730 111.817 114.554 -0.012 0.000 2.906 154 T HA 0.771 5.120 4.350 -0.003 0.000 0.295 154 T C 0.355 175.049 174.700 -0.009 0.000 1.075 154 T CA -0.286 61.813 62.100 -0.001 0.000 1.005 154 T CB 2.665 71.532 68.868 -0.002 0.000 1.136 154 T HN 0.266 nan 8.240 nan 0.000 0.498 155 G N 0.945 109.745 108.800 0.001 0.000 2.566 155 G HA2 0.208 4.166 3.960 -0.003 0.000 0.599 155 G HA3 0.208 4.166 3.960 -0.003 0.000 0.599 155 G C -0.617 174.287 174.900 0.007 0.000 1.292 155 G CA -0.395 44.704 45.100 -0.000 0.000 0.922 155 G HN 1.437 nan 8.290 nan 0.000 0.514 156 M N 0.853 120.458 119.600 0.008 0.000 2.113 156 M HA 0.790 5.268 4.480 -0.003 0.000 0.352 156 M C 0.340 176.649 176.300 0.015 0.000 1.170 156 M CA 0.393 55.706 55.300 0.022 0.000 1.053 156 M CB 1.048 33.666 32.600 0.030 0.000 1.601 156 M HN 1.989 nan 8.290 nan 0.000 0.459 157 A N 3.660 126.497 122.820 0.028 0.000 2.269 157 A HA 0.461 4.779 4.320 -0.003 0.000 0.319 157 A C 0.323 177.926 177.584 0.031 0.000 1.110 157 A CA -0.700 51.346 52.037 0.014 0.000 0.847 157 A CB 0.542 19.562 19.000 0.033 0.000 1.161 157 A HN 0.923 nan 8.150 nan 0.000 0.497 158 D N 0.072 120.454 120.400 -0.031 0.000 2.091 158 D HA -0.004 4.635 4.640 -0.003 0.000 0.199 158 D C 0.205 176.558 176.300 0.088 0.000 0.980 158 D CA 1.596 55.547 54.000 -0.081 0.000 0.831 158 D CB 0.039 40.515 40.800 -0.539 0.000 0.987 158 D HN 0.487 nan 8.370 nan 0.000 0.460 159 I N 2.060 122.690 120.570 0.100 0.000 2.337 159 I HA 0.101 4.269 4.170 -0.003 0.000 0.285 159 I C -0.553 175.706 176.117 0.237 0.000 1.041 159 I CA -0.698 60.737 61.300 0.226 0.000 1.199 159 I CB 1.480 39.647 38.000 0.279 0.000 1.370 159 I HN -0.130 nan 8.210 nan 0.000 0.470 160 L N 8.599 129.953 121.223 0.219 0.000 2.281 160 L HA 0.345 4.683 4.340 -0.003 0.000 0.285 160 L C -0.256 176.762 176.870 0.246 0.000 1.074 160 L CA -0.007 54.959 54.840 0.210 0.000 0.817 160 L CB 1.207 43.380 42.059 0.189 0.000 1.168 160 L HN 0.233 nan 8.230 nan 0.000 0.434 161 V N 6.536 126.583 119.914 0.222 0.000 2.406 161 V HA 0.416 4.534 4.120 -0.003 0.000 0.272 161 V C -0.096 176.083 176.094 0.141 0.000 1.043 161 V CA -0.408 62.007 62.300 0.192 0.000 0.915 161 V CB 1.304 33.189 31.823 0.104 0.000 0.988 161 V HN 0.549 nan 8.190 nan 0.000 0.466 162 V N 5.726 125.744 119.914 0.172 0.000 2.656 162 V HA 0.538 4.656 4.120 -0.003 0.000 0.307 162 V C -0.723 175.334 176.094 -0.061 0.000 1.051 162 V CA -0.678 61.679 62.300 0.096 0.000 0.893 162 V CB 1.992 33.840 31.823 0.041 0.000 0.999 162 V HN 0.639 nan 8.190 nan 0.000 0.426 163 F N 2.842 122.825 119.950 0.055 0.000 2.415 163 F HA 0.834 5.361 4.527 -0.001 0.000 0.348 163 F C 0.474 176.306 175.800 0.053 0.000 1.119 163 F CA -0.210 57.823 58.000 0.055 0.000 1.069 163 F CB 1.837 40.835 39.000 -0.003 0.000 1.124 163 F HN 0.641 nan 8.300 nan 0.000 0.472 164 A N 3.901 126.845 122.820 0.207 0.000 2.589 164 A HA 0.763 5.081 4.320 -0.003 0.000 0.296 164 A C -1.161 176.544 177.584 0.201 0.000 1.062 164 A CA -1.120 51.004 52.037 0.144 0.000 0.686 164 A CB 1.692 20.673 19.000 -0.032 0.000 1.282 164 A HN 0.808 nan 8.150 nan 0.000 0.404 165 R N 1.300 121.926 120.500 0.210 0.000 2.668 165 R HA 0.776 5.115 4.340 -0.003 0.000 0.279 165 R C 0.585 177.060 176.300 0.291 0.000 0.976 165 R CA 0.125 56.365 56.100 0.232 0.000 0.978 165 R CB 1.111 31.506 30.300 0.159 0.000 1.133 165 R HN 2.468 nan 8.270 nan 0.000 0.484 166 G N 1.204 110.208 108.800 0.341 0.000 2.578 166 G HA2 -0.265 3.693 3.960 -0.003 0.000 0.275 166 G HA3 -0.265 3.693 3.960 -0.003 0.000 0.275 166 G C -0.207 174.915 174.900 0.371 0.000 1.271 166 G CA -0.057 45.228 45.100 0.310 0.000 0.941 166 G HN 1.085 nan 8.290 nan 0.000 0.564 167 A N 0.967 123.914 122.820 0.211 0.000 2.492 167 A HA 0.545 4.864 4.320 -0.003 0.000 0.254 167 A C 0.885 178.528 177.584 0.100 0.000 1.091 167 A CA 1.090 53.184 52.037 0.094 0.000 0.768 167 A CB -0.245 18.778 19.000 0.039 0.000 1.028 167 A HN 1.824 nan 8.150 nan 0.000 0.498 168 H N 1.803 120.881 119.070 0.013 0.000 2.865 168 H HA 0.401 4.955 4.556 -0.003 0.000 0.247 168 H C 0.732 176.051 175.328 -0.015 0.000 1.181 168 H CA 0.302 56.352 56.048 0.004 0.000 0.975 168 H CB -0.206 29.552 29.762 -0.006 0.000 1.899 168 H HN 1.392 nan 8.280 nan 0.000 0.651 169 G N 1.455 110.159 108.800 -0.160 0.000 2.211 169 G HA2 -0.249 3.710 3.960 -0.003 0.000 0.201 169 G HA3 -0.249 3.710 3.960 -0.003 0.000 0.201 169 G C -0.301 174.524 174.900 -0.124 0.000 0.997 169 G CA 0.135 45.177 45.100 -0.097 0.000 0.652 169 G HN 0.661 nan 8.290 nan 0.000 0.500 170 D N -0.386 119.885 120.400 -0.215 0.000 2.650 170 D HA 0.568 5.206 4.640 -0.003 0.000 0.255 170 D C 0.380 176.645 176.300 -0.058 0.000 1.135 170 D CA -0.489 53.462 54.000 -0.082 0.000 1.099 170 D CB 0.214 41.046 40.800 0.053 0.000 1.273 170 D HN -0.182 nan 8.370 nan 0.000 0.628 171 D N -1.574 118.858 120.400 0.054 0.000 2.378 171 D HA -0.033 4.605 4.640 -0.003 0.000 0.227 171 D C -0.172 175.984 176.300 -0.239 0.000 1.012 171 D CA 0.702 54.674 54.000 -0.047 0.000 0.905 171 D CB -0.126 40.642 40.800 -0.053 0.000 0.895 171 D HN 0.382 nan 8.370 nan 0.000 0.532 172 H N -0.071 118.926 119.070 -0.122 0.000 2.448 172 H HA 0.480 5.034 4.556 -0.003 0.000 0.237 172 H C -0.205 175.086 175.328 -0.062 0.000 1.391 172 H CA -0.625 55.368 56.048 -0.091 0.000 1.477 172 H CB 0.637 30.269 29.762 -0.217 0.000 1.520 172 H HN -0.065 nan 8.280 nan 0.000 0.502 173 A N 2.117 124.941 122.820 0.008 0.000 2.462 173 A HA 0.231 4.549 4.320 -0.003 0.000 0.243 173 A C -0.045 177.666 177.584 0.212 0.000 1.076 173 A CA -0.026 52.058 52.037 0.078 0.000 0.773 173 A CB 0.160 19.208 19.000 0.080 0.000 1.010 173 A HN 0.338 nan 8.150 nan 0.000 0.493 174 F N 0.575 120.712 119.950 0.312 0.000 2.188 174 F HA 0.282 4.807 4.527 -0.003 0.000 0.279 174 F C 1.372 177.250 175.800 0.130 0.000 1.210 174 F CA 0.467 58.585 58.000 0.197 0.000 1.200 174 F CB 0.466 39.543 39.000 0.128 0.000 1.552 174 F HN 0.687 nan 8.300 nan 0.000 0.507 175 D N -1.586 118.999 120.400 0.307 0.000 2.740 175 D HA 0.293 4.931 4.640 -0.003 0.000 0.305 175 D C 0.526 176.884 176.300 0.096 0.000 1.583 175 D CA 0.392 54.497 54.000 0.174 0.000 0.790 175 D CB -0.248 40.648 40.800 0.159 0.000 1.187 175 D HN 0.763 nan 8.370 nan 0.000 0.447 176 G N 1.481 110.333 108.800 0.087 0.000 2.740 176 G HA2 -0.326 3.632 3.960 -0.003 0.000 0.250 176 G HA3 -0.326 3.632 3.960 -0.003 0.000 0.250 176 G C -0.189 174.701 174.900 -0.017 0.000 1.358 176 G CA -0.230 44.892 45.100 0.036 0.000 0.897 176 G HN 0.559 nan 8.290 nan 0.000 0.567 177 K N 0.781 121.158 120.400 -0.038 0.000 2.550 177 K HA 0.419 4.737 4.320 -0.003 0.000 0.280 177 K C 1.353 177.907 176.600 -0.078 0.000 0.987 177 K CA 1.610 57.848 56.287 -0.081 0.000 1.048 177 K CB -0.402 32.055 32.500 -0.070 0.000 0.879 177 K HN 2.488 nan 8.250 nan 0.000 0.491 178 G N 2.377 111.104 108.800 -0.122 0.000 2.698 178 G HA2 -0.030 3.928 3.960 -0.003 0.000 0.233 178 G HA3 -0.030 3.928 3.960 -0.003 0.000 0.233 178 G C 0.594 175.454 174.900 -0.068 0.000 1.352 178 G CA -0.361 44.678 45.100 -0.103 0.000 0.879 178 G HN 1.438 nan 8.290 nan 0.000 0.567 179 G N -0.790 107.988 108.800 -0.037 0.000 2.596 179 G HA2 -0.178 3.781 3.960 -0.003 0.000 0.304 179 G HA3 -0.178 3.781 3.960 -0.003 0.000 0.304 179 G C 0.682 175.577 174.900 -0.007 0.000 1.189 179 G CA 0.774 45.871 45.100 -0.004 0.000 0.986 179 G HN 1.770 nan 8.290 nan 0.000 0.548 180 I N 2.807 123.397 120.570 0.033 0.000 2.494 180 I HA 0.131 4.299 4.170 -0.003 0.000 0.289 180 I C 1.850 177.923 176.117 -0.073 0.000 1.106 180 I CA -0.186 61.145 61.300 0.052 0.000 1.369 180 I CB 0.658 38.781 38.000 0.205 0.000 1.410 180 I HN 0.399 nan 8.210 nan 0.000 0.523 181 L N 6.644 127.818 121.223 -0.082 0.000 2.217 181 L HA 0.147 4.485 4.340 -0.003 0.000 0.211 181 L C 0.922 177.734 176.870 -0.096 0.000 1.107 181 L CA 0.399 55.176 54.840 -0.106 0.000 0.783 181 L CB -0.488 41.541 42.059 -0.050 0.000 0.919 181 L HN 0.777 nan 8.230 nan 0.000 0.442 182 A N -0.858 121.886 122.820 -0.127 0.000 2.581 182 A HA 0.527 4.845 4.320 -0.003 0.000 0.294 182 A C -1.222 176.375 177.584 0.021 0.000 1.035 182 A CA -0.718 51.186 52.037 -0.221 0.000 0.684 182 A CB 0.670 19.439 19.000 -0.385 0.000 1.282 182 A HN 0.371 nan 8.150 nan 0.000 0.417 183 H N -0.306 118.776 119.070 0.021 0.000 2.980 183 H HA 0.904 5.458 4.556 -0.002 0.000 0.367 183 H C -0.699 174.411 175.328 -0.363 0.000 1.206 183 H CA -0.734 55.221 56.048 -0.154 0.000 1.126 183 H CB 2.013 31.681 29.762 -0.156 0.000 1.838 183 H HN 1.639 nan 8.280 nan 0.000 0.552 184 A N 2.017 124.652 122.820 -0.308 0.000 2.515 184 A HA 0.546 4.864 4.320 -0.003 0.000 0.298 184 A C -1.767 175.432 177.584 -0.641 0.000 1.059 184 A CA -0.769 51.077 52.037 -0.318 0.000 0.698 184 A CB 1.342 20.278 19.000 -0.106 0.000 1.289 184 A HN 0.446 nan 8.150 nan 0.000 0.404 185 F N 1.426 121.247 119.950 -0.215 0.000 2.396 185 F HA 0.510 5.035 4.527 -0.003 0.000 0.343 185 F C 1.508 177.234 175.800 -0.125 0.000 1.104 185 F CA 0.311 58.192 58.000 -0.198 0.000 1.161 185 F CB 1.153 40.049 39.000 -0.174 0.000 1.146 185 F HN 0.766 nan 8.300 nan 0.000 0.522 186 G N 2.578 111.350 108.800 -0.047 0.000 2.647 186 G HA2 0.202 4.160 3.960 -0.003 0.000 0.234 186 G HA3 0.202 4.160 3.960 -0.003 0.000 0.234 186 G C -2.664 172.136 174.900 -0.166 0.000 1.252 186 G CA -1.031 44.016 45.100 -0.088 0.000 0.846 186 G HN 0.363 nan 8.290 nan 0.000 0.589 187 P HA 0.303 nan 4.420 nan 0.000 0.263 187 P C 0.603 177.408 177.300 -0.825 0.000 1.175 187 P CA 1.343 63.812 63.100 -1.051 0.000 0.761 187 P CB 0.767 31.741 31.700 -1.210 0.000 0.794 188 G N 0.994 109.209 108.800 -0.976 0.000 2.337 188 G HA2 0.344 4.302 3.960 -0.003 0.000 0.298 188 G HA3 0.344 4.302 3.960 -0.003 0.000 0.298 188 G C -0.653 174.176 174.900 -0.118 0.000 1.335 188 G CA -0.221 44.634 45.100 -0.408 0.000 0.875 188 G HN 0.554 nan 8.290 nan 0.000 0.579 189 S N -0.602 115.085 115.700 -0.022 0.000 2.655 189 S HA 0.763 5.232 4.470 -0.003 0.000 0.265 189 S C 1.584 176.214 174.600 0.049 0.000 1.240 189 S CA 0.943 59.188 58.200 0.075 0.000 0.986 189 S CB 0.961 64.191 63.200 0.049 0.000 0.985 189 S HN 2.850 nan 8.310 nan 0.000 0.562 190 G N 1.179 110.017 108.800 0.064 0.000 2.611 190 G HA2 -0.349 3.609 3.960 -0.003 0.000 0.301 190 G HA3 -0.349 3.609 3.960 -0.003 0.000 0.301 190 G C 0.634 175.539 174.900 0.008 0.000 1.233 190 G CA 0.557 45.671 45.100 0.023 0.000 0.993 190 G HN 1.386 nan 8.290 nan 0.000 0.553 191 I N 3.396 123.905 120.570 -0.102 0.000 2.530 191 I HA 0.185 4.353 4.170 -0.003 0.000 0.257 191 I C 2.197 178.206 176.117 -0.179 0.000 1.179 191 I CA 1.754 62.904 61.300 -0.249 0.000 1.440 191 I CB -0.930 36.726 38.000 -0.573 0.000 1.087 191 I HN 1.042 nan 8.210 nan 0.000 0.440 192 G N -0.337 108.423 108.800 -0.068 0.000 2.464 192 G HA2 0.273 4.231 3.960 -0.003 0.000 0.231 192 G HA3 0.273 4.231 3.960 -0.003 0.000 0.231 192 G C 1.169 176.218 174.900 0.249 0.000 1.267 192 G CA 0.053 45.184 45.100 0.051 0.000 0.863 192 G HN 0.947 nan 8.290 nan 0.000 0.559 193 G N 1.464 110.451 108.800 0.313 0.000 2.343 193 G HA2 -0.322 3.636 3.960 -0.003 0.000 0.264 193 G HA3 -0.322 3.636 3.960 -0.003 0.000 0.264 193 G C 0.435 175.540 174.900 0.342 0.000 0.989 193 G CA 0.885 46.293 45.100 0.513 0.000 0.627 193 G HN 0.859 nan 8.290 nan 0.000 0.549 194 D N 1.158 121.725 120.400 0.278 0.000 2.443 194 D HA 0.545 5.184 4.640 -0.003 0.000 0.239 194 D C 0.488 176.844 176.300 0.092 0.000 1.136 194 D CA 1.161 55.281 54.000 0.199 0.000 0.879 194 D CB 1.199 42.086 40.800 0.145 0.000 1.195 194 D HN 0.845 nan 8.370 nan 0.000 0.443 195 A N 2.883 125.738 122.820 0.057 0.000 2.332 195 A HA 0.450 4.769 4.320 -0.003 0.000 0.300 195 A C -0.979 176.591 177.584 -0.024 0.000 1.153 195 A CA -0.670 51.308 52.037 -0.098 0.000 0.764 195 A CB 0.523 19.496 19.000 -0.046 0.000 1.174 195 A HN 0.668 nan 8.150 nan 0.000 0.467 196 H N 1.013 119.979 119.070 -0.172 0.000 2.466 196 H HA 0.539 5.093 4.556 -0.003 0.000 0.338 196 H C -1.475 173.549 175.328 -0.506 0.000 1.091 196 H CA -0.514 55.435 56.048 -0.165 0.000 1.207 196 H CB 1.722 31.487 29.762 0.005 0.000 1.466 196 H HN 0.585 nan 8.280 nan 0.000 0.493 197 F N 1.263 121.047 119.950 -0.276 0.000 2.444 197 F HA 0.081 4.607 4.527 -0.002 0.000 0.342 197 F C 0.457 176.102 175.800 -0.259 0.000 1.121 197 F CA -0.948 56.781 58.000 -0.451 0.000 0.997 197 F CB 1.163 39.443 39.000 -1.200 0.000 1.130 197 F HN 0.532 nan 8.300 nan 0.000 0.454 198 D N 2.904 123.081 120.400 -0.372 0.000 2.363 198 D HA -0.050 4.588 4.640 -0.003 0.000 0.263 198 D C 1.184 177.625 176.300 0.236 0.000 1.258 198 D CA 0.418 54.099 54.000 -0.531 0.000 0.907 198 D CB 0.888 41.155 40.800 -0.889 0.000 1.107 198 D HN 0.589 nan 8.370 nan 0.000 0.495 199 E N 2.690 123.071 120.200 0.302 0.000 2.209 199 E HA -0.182 4.167 4.350 -0.003 0.000 0.196 199 E C 0.858 177.570 176.600 0.186 0.000 0.993 199 E CA 1.077 57.707 56.400 0.383 0.000 0.819 199 E CB 0.095 29.963 29.700 0.280 0.000 0.745 199 E HN 0.454 nan 8.360 nan 0.000 0.477 200 D N 0.660 121.110 120.400 0.083 0.000 2.265 200 D HA -0.116 4.522 4.640 -0.003 0.000 0.208 200 D C 0.094 176.337 176.300 -0.095 0.000 0.977 200 D CA 0.774 54.777 54.000 0.005 0.000 0.871 200 D CB -0.053 40.745 40.800 -0.003 0.000 0.925 200 D HN 0.279 nan 8.370 nan 0.000 0.485 201 E N -0.155 119.902 120.200 -0.239 0.000 2.318 201 E HA 0.154 4.503 4.350 -0.003 0.000 0.265 201 E C -0.334 175.973 176.600 -0.489 0.000 1.069 201 E CA -0.667 55.410 56.400 -0.539 0.000 0.893 201 E CB 0.754 29.795 29.700 -1.099 0.000 1.076 201 E HN -0.030 nan 8.360 nan 0.000 0.414 202 F N 1.795 121.410 119.950 -0.558 0.000 2.371 202 F HA 0.280 4.804 4.527 -0.005 0.000 0.363 202 F C -0.963 174.568 175.800 -0.449 0.000 1.122 202 F CA -1.103 56.674 58.000 -0.372 0.000 1.129 202 F CB 0.354 39.238 39.000 -0.192 0.000 1.173 202 F HN 0.319 nan 8.300 nan 0.000 0.489 203 W N 5.494 126.495 121.300 -0.498 0.000 2.365 203 W HA 0.529 5.186 4.660 -0.005 0.000 0.316 203 W C 0.125 176.237 176.519 -0.678 0.000 1.164 203 W CA -0.311 56.778 57.345 -0.426 0.000 1.204 203 W CB 1.610 30.943 29.460 -0.212 0.000 1.213 203 W HN 0.651 nan 8.180 nan 0.000 0.539 204 T N -2.465 111.919 114.554 -0.283 0.000 2.812 204 T HA 0.329 4.677 4.350 -0.003 0.000 0.294 204 T C 0.641 175.206 174.700 -0.225 0.000 1.159 204 T CA -0.378 61.469 62.100 -0.421 0.000 1.008 204 T CB 1.306 69.650 68.868 -0.875 0.000 1.289 204 T HN 0.368 nan 8.240 nan 0.000 0.514 205 T N -1.315 113.117 114.554 -0.204 0.000 3.129 205 T HA 0.200 4.548 4.350 -0.003 0.000 0.251 205 T C 0.907 175.635 174.700 0.046 0.000 1.117 205 T CA 0.751 62.849 62.100 -0.003 0.000 1.034 205 T CB -0.827 68.096 68.868 0.093 0.000 0.968 205 T HN 0.956 nan 8.240 nan 0.000 0.526 206 H N -0.785 118.338 119.070 0.088 0.000 4.181 206 H HA 0.515 5.069 4.556 -0.004 0.000 0.406 206 H C 0.973 176.279 175.328 -0.037 0.000 1.526 206 H CA -0.004 56.087 56.048 0.072 0.000 1.012 206 H CB 0.708 30.480 29.762 0.016 0.000 1.221 206 H HN 0.060 nan 8.280 nan 0.000 0.765 207 S N -0.206 115.520 115.700 0.044 0.000 2.575 207 S HA 0.214 4.682 4.470 -0.003 0.000 0.215 207 S C 0.814 175.287 174.600 -0.211 0.000 0.966 207 S CA 0.252 58.000 58.200 -0.753 0.000 0.911 207 S CB -0.811 61.823 63.200 -0.942 0.000 0.780 207 S HN 0.790 nan 8.310 nan 0.000 0.514 208 G N -0.250 108.774 108.800 0.374 0.000 2.448 208 G HA2 0.509 4.467 3.960 -0.003 0.000 0.285 208 G HA3 0.509 4.467 3.960 -0.003 0.000 0.285 208 G C 0.866 175.797 174.900 0.053 0.000 1.176 208 G CA -0.064 45.191 45.100 0.258 0.000 0.852 208 G HN 0.964 nan 8.290 nan 0.000 0.530 209 G N 0.337 109.206 108.800 0.115 0.000 2.660 209 G HA2 -0.211 3.747 3.960 -0.003 0.000 0.321 209 G HA3 -0.211 3.747 3.960 -0.003 0.000 0.321 209 G C 0.311 175.148 174.900 -0.105 0.000 1.246 209 G CA 0.843 45.967 45.100 0.041 0.000 1.000 209 G HN 1.424 nan 8.290 nan 0.000 0.550 210 T N 0.967 115.368 114.554 -0.254 0.000 2.809 210 T HA 0.507 4.855 4.350 -0.003 0.000 0.284 210 T C 0.025 174.735 174.700 0.016 0.000 0.992 210 T CA -0.112 61.779 62.100 -0.348 0.000 0.957 210 T CB 1.445 69.842 68.868 -0.786 0.000 0.942 210 T HN 0.759 nan 8.240 nan 0.000 0.439 211 N N 2.216 121.109 118.700 0.322 0.000 2.483 211 N HA 0.102 4.840 4.740 -0.003 0.000 0.264 211 N C 1.086 176.830 175.510 0.390 0.000 1.197 211 N CA -0.347 52.910 53.050 0.344 0.000 0.927 211 N CB 0.582 39.367 38.487 0.497 0.000 1.065 211 N HN 0.500 nan 8.380 nan 0.000 0.461 212 L N 5.359 126.767 121.223 0.307 0.000 2.109 212 L HA 0.091 4.429 4.340 -0.003 0.000 0.207 212 L C 1.571 178.486 176.870 0.075 0.000 1.086 212 L CA 1.500 56.450 54.840 0.183 0.000 0.760 212 L CB -0.760 41.297 42.059 -0.003 0.000 0.910 212 L HN 0.780 nan 8.230 nan 0.000 0.437 213 F N -0.247 119.684 119.950 -0.032 0.000 2.075 213 F HA -0.231 4.294 4.527 -0.003 0.000 0.297 213 F C 1.970 177.691 175.800 -0.133 0.000 1.113 213 F CA 1.984 59.906 58.000 -0.130 0.000 1.218 213 F CB -0.316 38.592 39.000 -0.153 0.000 0.984 213 F HN 0.037 nan 8.300 nan 0.000 0.472 214 L N -0.056 121.032 121.223 -0.225 0.000 2.046 214 L HA -0.215 4.123 4.340 -0.003 0.000 0.208 214 L C 2.415 179.221 176.870 -0.107 0.000 1.077 214 L CA 1.853 56.459 54.840 -0.389 0.000 0.747 214 L CB -1.067 40.947 42.059 -0.076 0.000 0.896 214 L HN 0.217 nan 8.230 nan 0.000 0.432 215 T N -0.282 114.368 114.554 0.160 0.000 2.777 215 T HA -0.134 4.214 4.350 -0.003 0.000 0.266 215 T C 2.005 176.835 174.700 0.217 0.000 1.040 215 T CA 1.187 63.459 62.100 0.286 0.000 1.141 215 T CB -0.222 68.932 68.868 0.476 0.000 0.868 215 T HN 0.436 nan 8.240 nan 0.000 0.444 216 A N 1.107 123.991 122.820 0.106 0.000 1.902 216 A HA -0.059 4.259 4.320 -0.003 0.000 0.217 216 A C 2.578 180.092 177.584 -0.115 0.000 1.181 216 A CA 1.301 53.349 52.037 0.018 0.000 0.623 216 A CB -1.096 17.782 19.000 -0.203 0.000 0.818 216 A HN 0.344 nan 8.150 nan 0.000 0.443 217 V N -0.437 119.321 119.914 -0.261 0.000 2.282 217 V HA -0.346 3.772 4.120 -0.003 0.000 0.249 217 V C 2.456 178.691 176.094 0.236 0.000 1.057 217 V CA 2.672 64.883 62.300 -0.148 0.000 1.032 217 V CB -0.993 30.518 31.823 -0.521 0.000 0.645 217 V HN 0.877 nan 8.190 nan 0.000 0.447 218 H N -0.075 119.043 119.070 0.080 0.000 2.293 218 H HA -0.150 4.404 4.556 -0.003 0.000 0.300 218 H C 2.362 177.697 175.328 0.012 0.000 1.082 218 H CA 1.946 58.056 56.048 0.104 0.000 1.308 218 H CB 0.112 29.945 29.762 0.118 0.000 1.375 218 H HN 0.286 nan 8.280 nan 0.000 0.495 219 E N 0.554 120.864 120.200 0.183 0.000 2.085 219 E HA -0.150 4.198 4.350 -0.003 0.000 0.194 219 E C 2.508 179.076 176.600 -0.053 0.000 0.994 219 E CA 1.227 57.674 56.400 0.080 0.000 0.801 219 E CB -0.349 29.314 29.700 -0.062 0.000 0.743 219 E HN 0.613 nan 8.360 nan 0.000 0.453 220 I N 0.548 121.049 120.570 -0.114 0.000 2.226 220 I HA -0.212 3.957 4.170 -0.003 0.000 0.245 220 I C 2.417 178.282 176.117 -0.421 0.000 1.100 220 I CA 1.217 62.365 61.300 -0.254 0.000 1.374 220 I CB -0.686 37.047 38.000 -0.445 0.000 1.057 220 I HN 0.136 nan 8.210 nan 0.000 0.413 221 G N 0.681 109.202 108.800 -0.465 0.000 2.599 221 G HA2 -0.323 3.635 3.960 -0.003 0.000 0.219 221 G HA3 -0.323 3.635 3.960 -0.003 0.000 0.219 221 G C 1.515 176.109 174.900 -0.509 0.000 1.193 221 G CA 1.247 45.900 45.100 -0.747 0.000 0.778 221 G HN 0.384 nan 8.290 nan 0.000 0.589 222 H N 0.614 119.497 119.070 -0.312 0.000 2.353 222 H HA -0.019 4.535 4.556 -0.003 0.000 0.300 222 H C 3.055 178.294 175.328 -0.149 0.000 1.090 222 H CA 1.442 57.340 56.048 -0.249 0.000 1.327 222 H CB -0.526 29.089 29.762 -0.246 0.000 1.383 222 H HN 0.326 nan 8.280 nan 0.000 0.508 223 S N 0.598 116.321 115.700 0.038 0.000 2.419 223 S HA -0.055 4.414 4.470 -0.003 0.000 0.233 223 S C 2.165 176.932 174.600 0.278 0.000 1.016 223 S CA 0.549 58.849 58.200 0.166 0.000 0.974 223 S CB -0.133 63.196 63.200 0.216 0.000 0.786 223 S HN 0.298 nan 8.310 nan 0.000 0.492 224 L N 0.456 121.747 121.223 0.112 0.000 2.591 224 L HA 0.215 4.553 4.340 -0.003 0.000 0.228 224 L C 1.695 178.672 176.870 0.180 0.000 1.133 224 L CA 0.409 55.383 54.840 0.222 0.000 0.880 224 L CB -0.438 41.605 42.059 -0.028 0.000 1.033 224 L HN 0.506 nan 8.230 nan 0.000 0.450 225 G N 0.187 108.995 108.800 0.014 0.000 2.157 225 G HA2 -0.243 3.715 3.960 -0.003 0.000 0.239 225 G HA3 -0.243 3.715 3.960 -0.003 0.000 0.239 225 G C 0.219 175.071 174.900 -0.080 0.000 0.982 225 G CA -0.327 44.745 45.100 -0.047 0.000 0.650 225 G HN 0.191 nan 8.290 nan 0.000 0.527 226 L N 0.519 121.657 121.223 -0.142 0.000 2.453 226 L HA 0.600 4.938 4.340 -0.003 0.000 0.261 226 L C 1.482 178.263 176.870 -0.149 0.000 1.179 226 L CA 0.146 54.884 54.840 -0.170 0.000 0.813 226 L CB 0.727 42.632 42.059 -0.257 0.000 1.110 226 L HN 0.239 nan 8.230 nan 0.000 0.466 227 G N -0.910 107.812 108.800 -0.129 0.000 2.795 227 G HA2 0.359 4.317 3.960 -0.003 0.000 0.267 227 G HA3 0.359 4.317 3.960 -0.003 0.000 0.267 227 G C -0.874 173.923 174.900 -0.171 0.000 1.362 227 G CA -0.606 44.413 45.100 -0.134 0.000 1.048 227 G HN 0.628 nan 8.290 nan 0.000 0.547 228 H N -0.879 118.217 119.070 0.043 0.000 2.707 228 H HA 0.385 4.939 4.556 -0.003 0.000 0.359 228 H C 0.700 176.042 175.328 0.023 0.000 1.113 228 H CA 0.354 56.415 56.048 0.022 0.000 1.422 228 H CB 1.228 31.011 29.762 0.036 0.000 1.443 228 H HN 0.472 nan 8.280 nan 0.000 0.591 229 S N 0.854 116.690 115.700 0.227 0.000 2.681 229 S HA 0.181 4.649 4.470 -0.003 0.000 0.299 229 S C 0.762 175.521 174.600 0.264 0.000 1.113 229 S CA -0.586 57.731 58.200 0.196 0.000 1.013 229 S CB 1.734 65.049 63.200 0.192 0.000 1.076 229 S HN 0.626 nan 8.310 nan 0.000 0.534 230 S N 0.811 116.660 115.700 0.248 0.000 2.458 230 S HA 0.089 4.557 4.470 -0.003 0.000 0.223 230 S C 0.258 175.066 174.600 0.347 0.000 1.019 230 S CA 0.188 58.576 58.200 0.313 0.000 0.937 230 S CB -0.475 62.828 63.200 0.172 0.000 0.788 230 S HN 0.890 nan 8.310 nan 0.000 0.511 231 D N 2.963 123.489 120.400 0.211 0.000 2.363 231 D HA 0.145 4.783 4.640 -0.003 0.000 0.263 231 D C -2.092 174.174 176.300 -0.057 0.000 1.258 231 D CA -1.974 52.061 54.000 0.057 0.000 0.907 231 D CB 1.006 41.826 40.800 0.034 0.000 1.107 231 D HN -0.011 nan 8.370 nan 0.000 0.495 232 P HA -0.089 nan 4.420 nan 0.000 0.236 232 P C 0.000 177.041 177.300 -0.432 0.000 1.172 232 P CA 0.971 63.456 63.100 -1.024 0.000 0.759 232 P CB 0.051 31.211 31.700 -0.899 0.000 0.843 233 K N -1.417 118.855 120.400 -0.214 0.000 2.361 233 K HA 0.335 4.653 4.320 -0.003 0.000 0.194 233 K C 0.950 177.516 176.600 -0.057 0.000 1.032 233 K CA -0.135 56.073 56.287 -0.131 0.000 1.048 233 K CB 0.061 32.493 32.500 -0.114 0.000 0.842 233 K HN -0.049 nan 8.250 nan 0.000 0.526 234 A N 1.461 124.295 122.820 0.023 0.000 2.511 234 A HA 0.045 4.363 4.320 -0.003 0.000 0.242 234 A C 1.257 178.933 177.584 0.153 0.000 1.069 234 A CA -0.311 51.785 52.037 0.099 0.000 0.763 234 A CB 0.589 19.696 19.000 0.179 0.000 1.001 234 A HN 0.105 nan 8.150 nan 0.000 0.498 235 V N 3.205 123.203 119.914 0.139 0.000 2.867 235 V HA -0.131 3.987 4.120 -0.003 0.000 0.260 235 V C 1.489 177.795 176.094 0.354 0.000 1.099 235 V CA 1.893 64.330 62.300 0.229 0.000 1.122 235 V CB -0.487 31.472 31.823 0.228 0.000 0.708 235 V HN 0.791 nan 8.190 nan 0.000 0.490 236 M N -0.865 118.907 119.600 0.288 0.000 2.561 236 M HA 0.212 4.690 4.480 -0.003 0.000 0.238 236 M C 0.568 177.085 176.300 0.361 0.000 1.131 236 M CA -0.534 54.913 55.300 0.244 0.000 1.046 236 M CB -0.993 31.675 32.600 0.114 0.000 1.532 236 M HN 0.326 nan 8.290 nan 0.000 0.497 237 F N 3.070 123.123 119.950 0.172 0.000 2.635 237 F HA -0.021 4.504 4.527 -0.003 0.000 0.379 237 F C -1.314 174.485 175.800 -0.002 0.000 1.094 237 F CA -0.941 57.104 58.000 0.075 0.000 1.300 237 F CB 0.323 39.342 39.000 0.032 0.000 1.035 237 F HN 0.042 nan 8.300 nan 0.000 0.581 238 P HA -0.069 nan 4.420 nan 0.000 0.225 238 P C -0.070 176.967 177.300 -0.439 0.000 1.148 238 P CA 1.289 63.879 63.100 -0.849 0.000 0.779 238 P CB 0.124 31.343 31.700 -0.802 0.000 0.780 239 T N -0.956 113.479 114.554 -0.199 0.000 2.885 239 T HA 0.321 4.669 4.350 -0.003 0.000 0.285 239 T C -1.142 173.632 174.700 0.122 0.000 1.019 239 T CA -0.420 61.681 62.100 0.002 0.000 1.010 239 T CB 0.791 69.725 68.868 0.109 0.000 1.022 239 T HN -0.163 nan 8.240 nan 0.000 0.466 240 Y N 4.288 124.580 120.300 -0.014 0.000 2.304 240 Y HA 0.503 5.051 4.550 -0.003 0.000 0.328 240 Y C 0.047 175.987 175.900 0.067 0.000 1.123 240 Y CA -0.612 57.498 58.100 0.017 0.000 1.218 240 Y CB 0.497 38.959 38.460 0.005 0.000 1.207 240 Y HN 0.411 nan 8.280 nan 0.000 0.495 241 K N 6.533 126.561 120.400 -0.620 0.000 2.507 241 K HA 0.210 4.528 4.320 -0.003 0.000 0.251 241 K C -1.853 174.354 176.600 -0.655 0.000 0.943 241 K CA -0.884 55.125 56.287 -0.464 0.000 0.794 241 K CB 1.507 33.901 32.500 -0.175 0.000 1.188 241 K HN 0.728 nan 8.250 nan 0.000 0.428 242 Y N 2.988 122.994 120.300 -0.491 0.000 2.480 242 Y HA 0.296 4.845 4.550 -0.002 0.000 0.338 242 Y C -0.298 175.536 175.900 -0.109 0.000 1.220 242 Y CA 0.315 58.249 58.100 -0.275 0.000 1.430 242 Y CB 0.829 39.291 38.460 0.003 0.000 1.311 242 Y HN 0.516 nan 8.280 nan 0.000 0.575 243 V N 1.453 120.590 119.914 -1.296 0.000 3.216 243 V HA 0.426 4.544 4.120 -0.003 0.000 0.302 243 V C -1.522 174.085 176.094 -0.813 0.000 1.286 243 V CA -0.981 60.862 62.300 -0.763 0.000 1.048 243 V CB 1.796 33.475 31.823 -0.239 0.000 1.081 243 V HN 0.845 nan 8.190 nan 0.000 0.442 244 D N 1.034 121.272 120.400 -0.271 0.000 2.313 244 D HA 0.301 4.939 4.640 -0.003 0.000 0.239 244 D C 1.005 177.322 176.300 0.029 0.000 1.142 244 D CA -0.275 53.686 54.000 -0.064 0.000 0.847 244 D CB 1.308 42.156 40.800 0.081 0.000 1.082 244 D HN 0.724 nan 8.370 nan 0.000 0.480 245 I N 2.250 122.849 120.570 0.048 0.000 2.561 245 I HA -0.336 3.832 4.170 -0.003 0.000 0.263 245 I C 0.747 176.906 176.117 0.071 0.000 1.171 245 I CA 1.111 62.438 61.300 0.045 0.000 1.430 245 I CB 0.037 37.983 38.000 -0.090 0.000 1.105 245 I HN 0.463 nan 8.210 nan 0.000 0.453 246 N N -0.901 117.838 118.700 0.066 0.000 2.184 246 N HA -0.024 4.715 4.740 -0.003 0.000 0.206 246 N C 1.478 177.023 175.510 0.058 0.000 1.151 246 N CA 0.718 53.811 53.050 0.072 0.000 0.878 246 N CB 0.161 38.679 38.487 0.051 0.000 1.014 246 N HN 0.225 nan 8.380 nan 0.000 0.512 247 T N -0.835 113.748 114.554 0.049 0.000 2.849 247 T HA -0.136 4.213 4.350 -0.003 0.000 0.270 247 T C 0.588 175.299 174.700 0.017 0.000 1.066 247 T CA 0.402 62.512 62.100 0.018 0.000 1.130 247 T CB -0.558 68.310 68.868 -0.001 0.000 0.864 247 T HN 0.138 nan 8.240 nan 0.000 0.481 248 F N 2.975 122.900 119.950 -0.042 0.000 2.572 248 F HA 0.469 4.995 4.527 -0.002 0.000 0.370 248 F C 0.556 176.330 175.800 -0.043 0.000 1.103 248 F CA -0.217 57.760 58.000 -0.038 0.000 1.286 248 F CB 0.306 39.328 39.000 0.038 0.000 1.105 248 F HN 0.023 nan 8.300 nan 0.000 0.583 249 R N 6.072 125.676 120.500 -1.493 0.000 2.633 249 R HA 0.264 4.602 4.340 -0.003 0.000 0.255 249 R C -1.505 174.207 176.300 -0.982 0.000 1.106 249 R CA -0.850 54.698 56.100 -0.921 0.000 0.959 249 R CB 1.427 31.476 30.300 -0.419 0.000 1.259 249 R HN 0.711 nan 8.270 nan 0.000 0.453 250 L N 2.382 123.219 121.223 -0.643 0.000 2.456 250 L HA 0.124 4.462 4.340 -0.003 0.000 0.272 250 L C 1.182 177.896 176.870 -0.261 0.000 1.189 250 L CA 0.353 54.942 54.840 -0.419 0.000 0.846 250 L CB 0.919 42.791 42.059 -0.311 0.000 1.111 250 L HN 0.746 nan 8.230 nan 0.000 0.475 251 S N 2.085 117.686 115.700 -0.165 0.000 2.669 251 S HA 0.362 4.830 4.470 -0.003 0.000 0.270 251 S C 1.003 175.580 174.600 -0.039 0.000 1.225 251 S CA -0.194 57.949 58.200 -0.096 0.000 0.991 251 S CB 1.680 64.845 63.200 -0.058 0.000 0.987 251 S HN 0.694 nan 8.310 nan 0.000 0.552 252 A N 0.817 123.621 122.820 -0.028 0.000 1.908 252 A HA -0.123 4.196 4.320 -0.003 0.000 0.218 252 A C 1.770 179.369 177.584 0.025 0.000 1.181 252 A CA 2.135 54.171 52.037 -0.002 0.000 0.627 252 A CB -1.539 17.457 19.000 -0.005 0.000 0.818 252 A HN 0.997 nan 8.150 nan 0.000 0.445 253 D N -0.452 119.965 120.400 0.028 0.000 2.221 253 D HA -0.139 4.499 4.640 -0.003 0.000 0.204 253 D C 1.220 177.571 176.300 0.085 0.000 0.982 253 D CA 1.432 55.464 54.000 0.053 0.000 0.857 253 D CB -0.069 40.767 40.800 0.061 0.000 0.934 253 D HN 0.423 nan 8.370 nan 0.000 0.475 254 D N -0.388 120.068 120.400 0.093 0.000 2.120 254 D HA -0.080 4.558 4.640 -0.003 0.000 0.202 254 D C 2.087 178.508 176.300 0.202 0.000 0.972 254 D CA 0.322 54.429 54.000 0.178 0.000 0.837 254 D CB -0.066 40.821 40.800 0.145 0.000 0.989 254 D HN 0.225 nan 8.370 nan 0.000 0.469 255 I N 1.161 121.802 120.570 0.117 0.000 2.264 255 I HA -0.198 3.970 4.170 -0.003 0.000 0.248 255 I C 2.384 178.577 176.117 0.127 0.000 1.111 255 I CA 1.015 62.386 61.300 0.120 0.000 1.382 255 I CB -0.833 37.201 38.000 0.058 0.000 1.060 255 I HN 0.017 nan 8.210 nan 0.000 0.418 256 R N 0.515 121.072 120.500 0.095 0.000 2.075 256 R HA -0.050 4.289 4.340 -0.003 0.000 0.226 256 R C 2.357 178.703 176.300 0.076 0.000 1.114 256 R CA 1.253 57.396 56.100 0.073 0.000 0.972 256 R CB -0.458 29.871 30.300 0.049 0.000 0.869 256 R HN 0.350 nan 8.270 nan 0.000 0.437 257 G N 0.946 109.798 108.800 0.088 0.000 2.422 257 G HA2 -0.230 3.729 3.960 -0.003 0.000 0.218 257 G HA3 -0.230 3.729 3.960 -0.003 0.000 0.218 257 G C 1.251 176.198 174.900 0.078 0.000 1.140 257 G CA 0.547 45.684 45.100 0.061 0.000 0.775 257 G HN 0.320 nan 8.290 nan 0.000 0.545 258 I N 0.258 120.920 120.570 0.154 0.000 2.400 258 I HA 0.025 4.193 4.170 -0.003 0.000 0.248 258 I C 2.714 178.967 176.117 0.227 0.000 1.109 258 I CA 1.000 62.423 61.300 0.206 0.000 1.425 258 I CB -0.268 37.924 38.000 0.320 0.000 1.094 258 I HN 0.193 nan 8.210 nan 0.000 0.425 259 Q N -0.493 119.413 119.800 0.178 0.000 2.170 259 Q HA -0.202 4.137 4.340 -0.003 0.000 0.203 259 Q C 2.355 178.396 176.000 0.068 0.000 0.976 259 Q CA 1.709 57.589 55.803 0.129 0.000 0.858 259 Q CB -0.346 28.452 28.738 0.100 0.000 0.907 259 Q HN 0.602 nan 8.270 nan 0.000 0.433 260 S N 0.636 116.361 115.700 0.042 0.000 2.382 260 S HA -0.118 4.350 4.470 -0.003 0.000 0.228 260 S C 1.881 176.445 174.600 -0.061 0.000 1.027 260 S CA 0.831 59.028 58.200 -0.005 0.000 0.991 260 S CB -0.102 63.092 63.200 -0.011 0.000 0.823 260 S HN 0.330 nan 8.310 nan 0.000 0.469 261 L N -1.438 119.731 121.223 -0.090 0.000 2.131 261 L HA 0.099 4.437 4.340 -0.003 0.000 0.206 261 L C 1.779 178.340 176.870 -0.515 0.000 1.087 261 L CA 1.174 55.805 54.840 -0.348 0.000 0.767 261 L CB -0.284 41.473 42.059 -0.503 0.000 0.917 261 L HN 0.368 nan 8.230 nan 0.000 0.441 262 Y N -1.017 119.308 120.300 0.041 0.000 2.448 262 Y HA 0.426 4.974 4.550 -0.003 0.000 0.257 262 Y C 0.997 176.916 175.900 0.031 0.000 1.089 262 Y CA 0.107 58.236 58.100 0.048 0.000 1.245 262 Y CB 1.124 39.610 38.460 0.043 0.000 1.282 262 Y HN 0.095 nan 8.280 nan 0.000 0.529 263 G N 1.232 110.107 108.800 0.125 0.000 2.712 263 G HA2 -0.192 3.766 3.960 -0.003 0.000 0.686 263 G HA3 -0.192 3.766 3.960 -0.003 0.000 0.686 263 G C -1.431 173.516 174.900 0.078 0.000 1.181 263 G CA -0.784 44.365 45.100 0.082 0.000 0.762 263 G HN 0.044 nan 8.290 nan 0.000 0.641 264 D N 2.267 122.700 120.400 0.055 0.000 2.338 264 D HA 0.413 5.051 4.640 -0.003 0.000 0.255 264 D C -0.753 175.567 176.300 0.033 0.000 1.237 264 D CA -0.987 53.042 54.000 0.047 0.000 0.883 264 D CB 0.849 41.671 40.800 0.038 0.000 1.087 264 D HN 0.343 nan 8.370 nan 0.000 0.485 265 P HA 0.182 nan 4.420 nan 0.000 0.271 265 P C -0.666 176.640 177.300 0.009 0.000 1.244 265 P CA -0.305 62.797 63.100 0.003 0.000 0.793 265 P CB 0.615 32.313 31.700 -0.003 0.000 0.984 266 K N 0.587 120.990 120.400 0.005 0.000 2.361 266 K HA 0.179 4.497 4.320 -0.003 0.000 0.348 266 K C -0.680 175.922 176.600 0.002 0.000 1.382 266 K CA -0.072 56.213 56.287 -0.003 0.000 1.184 266 K CB 0.189 32.667 32.500 -0.036 0.000 1.420 266 K HN 0.848 nan 8.250 nan 0.000 0.460 267 E N 0.944 121.151 120.200 0.011 0.000 1.603 267 E HA 0.105 4.454 4.350 -0.003 0.000 0.218 267 E C -1.272 175.337 176.600 0.016 0.000 1.976 267 E CA -0.933 55.475 56.400 0.014 0.000 1.158 267 E CB 0.166 29.874 29.700 0.013 0.000 1.354 267 E HN 0.292 nan 8.360 nan 0.000 0.650 268 N N 0.000 118.709 118.700 0.015 0.000 1.763 268 N HA 0.000 4.738 4.740 -0.003 0.000 0.220 268 N CA 0.000 53.059 53.050 0.014 0.000 0.885 268 N CB 0.000 38.495 38.487 0.013 0.000 1.341 268 N HN 0.000 nan 8.380 nan 0.000 0.667