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 1os9_1_B 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 0.000 176.275 176.300 -0.042 0.000 1.140 104 M CA 0.000 55.279 55.300 -0.035 0.000 0.988 104 M CB 0.000 32.579 32.600 -0.036 0.000 1.302 105 M N 1.893 121.461 119.600 -0.053 0.000 2.537 105 M HA 0.567 5.047 4.480 -0.000 0.000 0.324 105 M C 0.658 176.912 176.300 -0.077 0.000 1.187 105 M CA -0.367 54.894 55.300 -0.064 0.000 0.993 105 M CB 1.210 33.765 32.600 -0.075 0.000 1.666 105 M HN 0.907 nan 8.290 nan 0.000 0.461 106 G N 2.049 110.799 108.800 -0.083 0.000 2.716 106 G HA2 0.417 4.377 3.960 -0.000 0.000 0.251 106 G HA3 0.417 4.377 3.960 -0.000 0.000 0.251 106 G C -2.320 172.510 174.900 -0.116 0.000 1.224 106 G CA -0.617 44.426 45.100 -0.094 0.000 0.891 106 G HN 0.459 nan 8.290 nan 0.000 0.561 107 P HA 0.280 nan 4.420 nan 0.000 0.272 107 P C -0.095 177.091 177.300 -0.190 0.000 1.230 107 P CA -0.155 62.855 63.100 -0.151 0.000 0.788 107 P CB 1.165 32.769 31.700 -0.161 0.000 0.949 108 V N -2.914 116.891 119.914 -0.183 0.000 3.046 108 V HA 0.532 4.652 4.120 -0.000 0.000 0.316 108 V C -0.574 175.467 176.094 -0.088 0.000 1.104 108 V CA -1.433 60.782 62.300 -0.143 0.000 1.006 108 V CB 1.062 32.729 31.823 -0.260 0.000 1.058 108 V HN 0.444 nan 8.190 nan 0.000 0.440 109 W N 0.782 122.255 121.300 0.287 0.000 2.181 109 W HA 0.492 5.152 4.660 0.000 0.000 0.335 109 W C 1.184 177.831 176.519 0.213 0.000 1.310 109 W CA -0.213 57.269 57.345 0.228 0.000 1.226 109 W CB 0.421 30.014 29.460 0.222 0.000 1.155 109 W HN 0.493 nan 8.180 nan 0.000 0.565 110 R N 2.716 123.416 120.500 0.333 0.000 2.791 110 R HA 0.136 4.476 4.340 -0.000 0.000 0.357 110 R C -0.271 176.113 176.300 0.140 0.000 1.173 110 R CA -0.225 55.991 56.100 0.194 0.000 1.060 110 R CB -0.094 30.267 30.300 0.102 0.000 1.406 110 R HN 0.439 nan 8.270 nan 0.000 0.580 111 K N -2.203 118.304 120.400 0.179 0.000 2.522 111 K HA 0.321 4.640 4.320 -0.000 0.000 0.275 111 K C -0.356 176.288 176.600 0.073 0.000 1.006 111 K CA -0.926 55.383 56.287 0.036 0.000 0.890 111 K CB 1.190 33.735 32.500 0.075 0.000 1.475 111 K HN -0.028 nan 8.250 nan 0.000 0.441 112 H N -1.030 117.964 119.070 -0.126 0.000 2.516 112 H HA 0.130 4.686 4.556 -0.000 0.000 0.284 112 H C -0.326 174.780 175.328 -0.369 0.000 0.999 112 H CA -0.028 55.846 56.048 -0.291 0.000 1.303 112 H CB 0.359 29.862 29.762 -0.432 0.000 1.452 112 H HN 0.294 nan 8.280 nan 0.000 0.530 113 Y N 1.450 121.718 120.300 -0.053 0.000 2.350 113 Y HA 0.316 4.866 4.550 0.000 0.000 0.340 113 Y C -0.183 175.597 175.900 -0.200 0.000 1.006 113 Y CA -0.471 57.540 58.100 -0.149 0.000 1.166 113 Y CB 0.466 38.871 38.460 -0.091 0.000 1.168 113 Y HN 0.008 nan 8.280 nan 0.000 0.502 114 I N 3.214 123.700 120.570 -0.140 0.000 2.509 114 I HA 0.413 4.583 4.170 -0.000 0.000 0.293 114 I C -0.216 175.837 176.117 -0.106 0.000 1.020 114 I CA -0.804 60.363 61.300 -0.223 0.000 1.088 114 I CB 2.353 40.111 38.000 -0.403 0.000 1.267 114 I HN 0.543 nan 8.210 nan 0.000 0.430 115 T N 1.913 116.400 114.554 -0.112 0.000 2.945 115 T HA 0.690 5.040 4.350 -0.000 0.000 0.286 115 T C -0.795 173.887 174.700 -0.030 0.000 1.025 115 T CA -0.634 61.408 62.100 -0.096 0.000 1.039 115 T CB 1.665 70.466 68.868 -0.111 0.000 1.068 115 T HN 0.512 nan 8.240 nan 0.000 0.497 116 Y N -0.810 119.393 120.300 -0.162 0.000 2.576 116 Y HA 0.835 5.385 4.550 -0.000 0.000 0.346 116 Y C -0.567 175.317 175.900 -0.028 0.000 1.018 116 Y CA -1.574 56.468 58.100 -0.097 0.000 1.050 116 Y CB 1.766 40.132 38.460 -0.157 0.000 1.280 116 Y HN 0.957 nan 8.280 nan 0.000 0.474 117 R N 2.907 123.501 120.500 0.157 0.000 2.621 117 R HA 0.622 4.962 4.340 -0.000 0.000 0.284 117 R C -1.896 174.499 176.300 0.158 0.000 0.998 117 R CA -0.801 55.341 56.100 0.070 0.000 0.895 117 R CB 1.614 31.933 30.300 0.032 0.000 1.195 117 R HN 0.955 nan 8.270 nan 0.000 0.450 118 I N 4.414 125.046 120.570 0.104 0.000 2.301 118 I HA 0.054 4.224 4.170 -0.000 0.000 0.292 118 I C 1.018 177.086 176.117 -0.082 0.000 1.046 118 I CA -0.249 61.043 61.300 -0.013 0.000 1.282 118 I CB 1.239 39.154 38.000 -0.141 0.000 1.409 118 I HN 0.768 nan 8.210 nan 0.000 0.484 119 N N 5.665 124.351 118.700 -0.024 0.000 2.188 119 N HA -0.117 4.623 4.740 -0.000 0.000 0.184 119 N C 0.098 175.603 175.510 -0.009 0.000 1.018 119 N CA 0.989 54.046 53.050 0.011 0.000 0.858 119 N CB 0.315 38.826 38.487 0.040 0.000 0.989 119 N HN 0.807 nan 8.380 nan 0.000 0.426 120 N N -2.192 116.466 118.700 -0.071 0.000 3.043 120 N HA 0.035 4.775 4.740 -0.000 0.000 0.243 120 N C -1.931 173.470 175.510 -0.180 0.000 1.347 120 N CA -0.577 52.453 53.050 -0.033 0.000 0.896 120 N CB 0.379 38.913 38.487 0.078 0.000 1.501 120 N HN -0.076 nan 8.380 nan 0.000 0.504 121 Y N -0.093 120.207 120.300 0.001 0.000 2.387 121 Y HA 0.377 4.927 4.550 0.000 0.000 0.336 121 Y C 1.146 176.789 175.900 -0.430 0.000 1.067 121 Y CA -0.431 57.539 58.100 -0.217 0.000 1.114 121 Y CB 1.855 40.222 38.460 -0.155 0.000 1.208 121 Y HN 0.583 nan 8.280 nan 0.000 0.458 122 T N 5.213 119.214 114.554 -0.921 0.000 2.916 122 T HA 0.082 4.432 4.350 -0.000 0.000 0.303 122 T C -1.415 173.136 174.700 -0.248 0.000 1.025 122 T CA -1.355 60.358 62.100 -0.645 0.000 1.142 122 T CB 0.567 68.860 68.868 -0.957 0.000 0.947 122 T HN 0.529 nan 8.240 nan 0.000 0.544 123 P HA 0.080 nan 4.420 nan 0.000 0.245 123 P C 0.448 177.746 177.300 -0.003 0.000 1.212 123 P CA 0.319 63.402 63.100 -0.027 0.000 0.774 123 P CB 0.290 32.001 31.700 0.019 0.000 0.999 124 D N -0.281 120.105 120.400 -0.022 0.000 2.219 124 D HA -0.010 4.630 4.640 -0.000 0.000 0.205 124 D C 1.161 177.394 176.300 -0.113 0.000 0.970 124 D CA 1.187 55.169 54.000 -0.031 0.000 0.851 124 D CB -0.070 40.571 40.800 -0.266 0.000 0.943 124 D HN 0.312 nan 8.370 nan 0.000 0.488 125 M N -0.043 119.485 119.600 -0.119 0.000 2.690 125 M HA 0.240 4.720 4.480 -0.000 0.000 0.302 125 M C -0.378 175.879 176.300 -0.072 0.000 1.234 125 M CA -0.929 54.312 55.300 -0.099 0.000 0.853 125 M CB 1.940 34.469 32.600 -0.117 0.000 1.748 125 M HN -0.341 nan 8.290 nan 0.000 0.469 126 N N 2.057 120.725 118.700 -0.054 0.000 2.357 126 N HA -0.044 4.696 4.740 -0.000 0.000 0.257 126 N C 0.731 176.182 175.510 -0.098 0.000 1.250 126 N CA 0.229 53.237 53.050 -0.070 0.000 0.862 126 N CB 0.700 39.155 38.487 -0.053 0.000 1.066 126 N HN 0.587 nan 8.380 nan 0.000 0.468 127 R N 2.873 123.262 120.500 -0.185 0.000 2.103 127 R HA -0.209 4.131 4.340 -0.000 0.000 0.242 127 R C 0.984 177.168 176.300 -0.194 0.000 1.142 127 R CA 1.801 57.681 56.100 -0.366 0.000 0.960 127 R CB -0.125 29.781 30.300 -0.657 0.000 0.858 127 R HN 0.603 nan 8.270 nan 0.000 0.439 128 E N 0.209 120.342 120.200 -0.111 0.000 2.204 128 E HA -0.118 4.232 4.350 -0.000 0.000 0.194 128 E C 1.476 178.114 176.600 0.064 0.000 0.989 128 E CA 1.362 57.754 56.400 -0.012 0.000 0.824 128 E CB -0.018 29.670 29.700 -0.019 0.000 0.756 128 E HN 0.330 nan 8.360 nan 0.000 0.477 129 D N -0.742 119.675 120.400 0.027 0.000 2.183 129 D HA -0.104 4.536 4.640 -0.000 0.000 0.203 129 D C 1.859 178.236 176.300 0.128 0.000 0.969 129 D CA 0.608 54.644 54.000 0.061 0.000 0.842 129 D CB -0.002 40.801 40.800 0.005 0.000 0.957 129 D HN 0.078 nan 8.370 nan 0.000 0.484 130 V N 1.602 121.583 119.914 0.112 0.000 2.261 130 V HA -0.216 3.904 4.120 -0.000 0.000 0.246 130 V C 1.958 178.185 176.094 0.221 0.000 1.047 130 V CA 1.673 64.064 62.300 0.151 0.000 1.015 130 V CB -0.405 31.562 31.823 0.241 0.000 0.642 130 V HN 0.061 nan 8.190 nan 0.000 0.446 131 D N -0.968 119.609 120.400 0.296 0.000 2.116 131 D HA -0.245 4.395 4.640 -0.000 0.000 0.193 131 D C 1.934 178.384 176.300 0.250 0.000 0.998 131 D CA 1.951 56.127 54.000 0.293 0.000 0.836 131 D CB -0.330 40.623 40.800 0.255 0.000 0.951 131 D HN 0.605 nan 8.370 nan 0.000 0.449 132 Y N 1.207 121.570 120.300 0.106 0.000 2.200 132 Y HA -0.124 4.426 4.550 -0.000 0.000 0.290 132 Y C 2.300 178.248 175.900 0.080 0.000 1.137 132 Y CA 1.776 59.924 58.100 0.079 0.000 1.163 132 Y CB -0.241 38.240 38.460 0.035 0.000 0.988 132 Y HN -0.048 nan 8.280 nan 0.000 0.518 133 A N 0.398 123.382 122.820 0.274 0.000 1.902 133 A HA -0.164 4.156 4.320 -0.000 0.000 0.217 133 A C 2.093 179.746 177.584 0.116 0.000 1.181 133 A CA 1.877 54.048 52.037 0.224 0.000 0.623 133 A CB -0.853 18.272 19.000 0.207 0.000 0.818 133 A HN 0.504 nan 8.150 nan 0.000 0.443 134 I N -0.621 119.973 120.570 0.041 0.000 2.233 134 I HA -0.140 4.030 4.170 -0.000 0.000 0.243 134 I C 2.501 178.612 176.117 -0.010 0.000 1.093 134 I CA 1.545 62.807 61.300 -0.063 0.000 1.380 134 I CB -1.279 36.704 38.000 -0.028 0.000 1.067 134 I HN 0.423 nan 8.210 nan 0.000 0.413 135 R N 1.398 121.952 120.500 0.089 0.000 2.091 135 R HA -0.227 4.113 4.340 -0.000 0.000 0.238 135 R C 2.329 178.654 176.300 0.041 0.000 1.136 135 R CA 1.887 58.067 56.100 0.133 0.000 0.959 135 R CB -0.143 30.213 30.300 0.094 0.000 0.856 135 R HN 0.230 nan 8.270 nan 0.000 0.437 136 K N -0.490 119.848 120.400 -0.104 0.000 2.217 136 K HA -0.047 4.273 4.320 -0.000 0.000 0.202 136 K C 1.740 178.442 176.600 0.170 0.000 1.051 136 K CA 1.150 57.385 56.287 -0.087 0.000 0.952 136 K CB -0.003 32.300 32.500 -0.330 0.000 0.736 136 K HN 0.256 nan 8.250 nan 0.000 0.453 137 A N 0.282 123.176 122.820 0.122 0.000 1.930 137 A HA -0.010 4.310 4.320 -0.000 0.000 0.215 137 A C 1.790 179.258 177.584 -0.194 0.000 1.176 137 A CA 0.749 52.715 52.037 -0.119 0.000 0.632 137 A CB -0.612 18.171 19.000 -0.361 0.000 0.819 137 A HN 0.338 nan 8.150 nan 0.000 0.445 138 F N -0.001 119.847 119.950 -0.171 0.000 2.171 138 F HA -0.198 4.329 4.527 -0.000 0.000 0.300 138 F C 2.650 178.470 175.800 0.033 0.000 1.090 138 F CA 1.776 59.609 58.000 -0.279 0.000 1.293 138 F CB -0.143 38.536 39.000 -0.535 0.000 1.013 138 F HN 0.327 nan 8.300 nan 0.000 0.486 139 Q N 0.376 120.316 119.800 0.234 0.000 2.170 139 Q HA -0.157 4.183 4.340 -0.000 0.000 0.203 139 Q C 2.177 178.268 176.000 0.152 0.000 0.976 139 Q CA 1.344 57.275 55.803 0.213 0.000 0.858 139 Q CB -0.101 28.706 28.738 0.116 0.000 0.907 139 Q HN 0.286 nan 8.270 nan 0.000 0.433 140 V N -0.184 119.764 119.914 0.058 0.000 2.380 140 V HA -0.275 3.845 4.120 -0.000 0.000 0.251 140 V C 1.412 177.435 176.094 -0.118 0.000 1.063 140 V CA 2.081 64.333 62.300 -0.080 0.000 1.055 140 V CB -0.554 31.116 31.823 -0.254 0.000 0.657 140 V HN 0.525 nan 8.190 nan 0.000 0.455 141 W N -1.185 120.201 121.300 0.143 0.000 2.576 141 W HA 0.047 4.707 4.660 -0.000 0.000 0.275 141 W C 2.779 179.441 176.519 0.239 0.000 1.241 141 W CA 0.621 58.069 57.345 0.171 0.000 1.328 141 W CB -0.335 29.217 29.460 0.153 0.000 1.092 141 W HN -0.026 nan 8.180 nan 0.000 0.586 142 S N 0.782 116.806 115.700 0.540 0.000 2.383 142 S HA -0.195 4.275 4.470 -0.000 0.000 0.229 142 S C 1.555 176.259 174.600 0.173 0.000 1.030 142 S CA 1.387 59.789 58.200 0.337 0.000 1.002 142 S CB -0.420 62.984 63.200 0.339 0.000 0.829 142 S HN 0.250 nan 8.310 nan 0.000 0.467 143 N N 1.091 119.884 118.700 0.154 0.000 2.364 143 N HA -0.068 4.672 4.740 -0.000 0.000 0.183 143 N C 1.237 176.794 175.510 0.079 0.000 1.022 143 N CA 1.259 54.362 53.050 0.088 0.000 0.883 143 N CB -0.055 38.468 38.487 0.060 0.000 0.965 143 N HN 0.517 nan 8.380 nan 0.000 0.438 144 V N -3.460 116.527 119.914 0.121 0.000 3.253 144 V HA 0.375 4.495 4.120 -0.000 0.000 0.320 144 V C 0.357 176.533 176.094 0.137 0.000 1.442 144 V CA -0.041 62.331 62.300 0.120 0.000 1.097 144 V CB -0.040 31.861 31.823 0.130 0.000 1.008 144 V HN 0.151 nan 8.190 nan 0.000 0.463 145 T N -3.381 111.239 114.554 0.111 0.000 2.812 145 T HA 0.610 4.960 4.350 -0.000 0.000 0.294 145 T C -2.895 171.770 174.700 -0.060 0.000 1.159 145 T CA -1.077 61.063 62.100 0.068 0.000 1.008 145 T CB 1.733 70.651 68.868 0.084 0.000 1.289 145 T HN -0.012 nan 8.240 nan 0.000 0.514 146 P HA 0.310 nan 4.420 nan 0.000 0.256 146 P C -0.074 176.903 177.300 -0.539 0.000 1.384 146 P CA -0.244 62.617 63.100 -0.398 0.000 0.879 146 P CB -0.193 31.140 31.700 -0.611 0.000 1.403 147 L N 0.115 121.093 121.223 -0.409 0.000 2.395 147 L HA 0.314 4.654 4.340 -0.000 0.000 0.269 147 L C 0.755 177.252 176.870 -0.621 0.000 1.133 147 L CA -0.161 54.332 54.840 -0.579 0.000 0.812 147 L CB 0.513 42.139 42.059 -0.721 0.000 1.125 147 L HN -0.186 nan 8.230 nan 0.000 0.452 148 K N 2.372 122.357 120.400 -0.691 0.000 2.427 148 K HA 0.602 4.922 4.320 -0.000 0.000 0.252 148 K C -1.537 174.718 176.600 -0.575 0.000 0.931 148 K CA -0.498 55.520 56.287 -0.450 0.000 0.793 148 K CB 2.213 34.637 32.500 -0.126 0.000 1.211 148 K HN 0.160 nan 8.250 nan 0.000 0.426 149 F N 0.778 120.713 119.950 -0.024 0.000 2.508 149 F HA 0.472 4.998 4.527 -0.000 0.000 0.325 149 F C 0.258 176.031 175.800 -0.045 0.000 1.090 149 F CA -0.675 57.249 58.000 -0.127 0.000 0.945 149 F CB 2.190 40.955 39.000 -0.392 0.000 1.156 149 F HN 0.432 nan 8.300 nan 0.000 0.463 150 S N 1.331 117.066 115.700 0.059 0.000 2.540 150 S HA 0.527 4.997 4.470 -0.000 0.000 0.275 150 S C -1.219 173.074 174.600 -0.512 0.000 1.123 150 S CA -1.189 56.943 58.200 -0.113 0.000 0.907 150 S CB 2.027 65.162 63.200 -0.108 0.000 1.081 150 S HN 0.655 nan 8.310 nan 0.000 0.476 151 K N 2.271 122.242 120.400 -0.715 0.000 2.234 151 K HA 0.576 4.896 4.320 -0.000 0.000 0.282 151 K C -0.319 176.024 176.600 -0.429 0.000 1.039 151 K CA -0.755 54.934 56.287 -0.996 0.000 0.928 151 K CB 0.356 32.424 32.500 -0.721 0.000 1.039 151 K HN 0.791 nan 8.250 nan 0.000 0.470 152 I N 0.508 120.877 120.570 -0.335 0.000 2.957 152 I HA 0.420 4.590 4.170 -0.000 0.000 0.310 152 I C -0.325 175.728 176.117 -0.107 0.000 1.063 152 I CA -1.015 60.182 61.300 -0.171 0.000 1.033 152 I CB 2.101 40.023 38.000 -0.130 0.000 1.230 152 I HN 0.514 nan 8.210 nan 0.000 0.447 153 N N 0.987 119.654 118.700 -0.056 0.000 2.166 153 N HA 0.163 4.903 4.740 -0.000 0.000 0.213 153 N C -0.588 174.921 175.510 -0.002 0.000 1.222 153 N CA 0.304 53.346 53.050 -0.014 0.000 0.900 153 N CB 1.099 39.586 38.487 0.000 0.000 1.055 153 N HN 0.857 nan 8.380 nan 0.000 0.515 154 T N -2.409 112.137 114.554 -0.013 0.000 2.894 154 T HA 0.703 5.053 4.350 -0.000 0.000 0.309 154 T C 0.538 175.234 174.700 -0.007 0.000 1.208 154 T CA -0.321 61.778 62.100 -0.002 0.000 1.016 154 T CB 2.612 71.479 68.868 -0.001 0.000 1.192 154 T HN 0.228 nan 8.240 nan 0.000 0.491 155 G N 1.442 110.244 108.800 0.003 0.000 2.498 155 G HA2 -0.074 3.886 3.960 -0.000 0.000 0.251 155 G HA3 -0.074 3.886 3.960 -0.000 0.000 0.251 155 G C -0.450 174.456 174.900 0.009 0.000 1.170 155 G CA -0.006 45.097 45.100 0.004 0.000 0.944 155 G HN 0.956 nan 8.290 nan 0.000 0.567 156 M N 1.913 121.517 119.600 0.007 0.000 2.023 156 M HA 0.663 5.143 4.480 -0.000 0.000 0.325 156 M C 0.342 176.652 176.300 0.017 0.000 0.963 156 M CA -0.040 55.272 55.300 0.020 0.000 0.928 156 M CB 0.236 32.851 32.600 0.024 0.000 1.429 156 M HN 1.494 nan 8.290 nan 0.000 0.404 157 A N 3.728 126.564 122.820 0.027 0.000 2.282 157 A HA 0.464 4.784 4.320 -0.000 0.000 0.319 157 A C 0.663 178.276 177.584 0.048 0.000 1.121 157 A CA -0.500 51.547 52.037 0.017 0.000 0.836 157 A CB 0.616 19.627 19.000 0.019 0.000 1.146 157 A HN 0.814 nan 8.150 nan 0.000 0.494 158 D N 0.138 120.544 120.400 0.010 0.000 2.097 158 D HA -0.060 4.580 4.640 -0.000 0.000 0.195 158 D C 0.228 176.599 176.300 0.118 0.000 0.989 158 D CA 1.740 55.748 54.000 0.014 0.000 0.827 158 D CB -0.010 40.603 40.800 -0.311 0.000 0.966 158 D HN 0.501 nan 8.370 nan 0.000 0.456 159 I N 1.552 122.186 120.570 0.107 0.000 2.382 159 I HA 0.145 4.315 4.170 -0.000 0.000 0.285 159 I C -0.650 175.610 176.117 0.237 0.000 1.007 159 I CA -0.834 60.595 61.300 0.215 0.000 1.142 159 I CB 1.996 40.150 38.000 0.257 0.000 1.289 159 I HN -0.157 nan 8.210 nan 0.000 0.453 160 L N 8.550 129.908 121.223 0.225 0.000 2.276 160 L HA 0.448 4.788 4.340 -0.000 0.000 0.286 160 L C -0.455 176.562 176.870 0.246 0.000 1.061 160 L CA -0.121 54.847 54.840 0.213 0.000 0.807 160 L CB 1.363 43.534 42.059 0.187 0.000 1.177 160 L HN 0.277 nan 8.230 nan 0.000 0.429 161 V N 6.348 126.387 119.914 0.208 0.000 2.383 161 V HA 0.504 4.624 4.120 -0.000 0.000 0.275 161 V C -0.200 175.940 176.094 0.077 0.000 1.036 161 V CA -0.469 61.931 62.300 0.166 0.000 0.889 161 V CB 1.451 33.343 31.823 0.115 0.000 0.985 161 V HN 0.570 nan 8.190 nan 0.000 0.459 162 V N 5.379 125.320 119.914 0.045 0.000 2.735 162 V HA 0.565 4.685 4.120 -0.000 0.000 0.310 162 V C -0.898 175.069 176.094 -0.212 0.000 1.061 162 V CA -0.688 61.577 62.300 -0.059 0.000 0.913 162 V CB 2.107 33.798 31.823 -0.220 0.000 1.005 162 V HN 0.652 nan 8.190 nan 0.000 0.428 163 F N 2.612 122.544 119.950 -0.030 0.000 2.449 163 F HA 0.842 5.369 4.527 -0.000 0.000 0.342 163 F C 0.385 176.186 175.800 0.002 0.000 1.127 163 F CA -0.245 57.745 58.000 -0.018 0.000 0.975 163 F CB 1.922 40.879 39.000 -0.072 0.000 1.146 163 F HN 0.651 nan 8.300 nan 0.000 0.444 164 A N 4.004 126.920 122.820 0.159 0.000 2.594 164 A HA 0.866 5.186 4.320 -0.000 0.000 0.295 164 A C -1.168 176.554 177.584 0.230 0.000 1.071 164 A CA -1.105 51.020 52.037 0.146 0.000 0.685 164 A CB 1.808 20.818 19.000 0.017 0.000 1.285 164 A HN 0.799 nan 8.150 nan 0.000 0.405 165 R N 1.017 121.664 120.500 0.245 0.000 2.664 165 R HA 0.787 5.127 4.340 -0.000 0.000 0.286 165 R C 0.650 177.160 176.300 0.350 0.000 0.967 165 R CA -0.026 56.242 56.100 0.280 0.000 0.933 165 R CB 1.084 31.491 30.300 0.178 0.000 1.146 165 R HN 2.348 nan 8.270 nan 0.000 0.468 166 G N 1.353 110.393 108.800 0.400 0.000 2.582 166 G HA2 -0.311 3.649 3.960 -0.000 0.000 0.288 166 G HA3 -0.311 3.649 3.960 -0.000 0.000 0.288 166 G C -0.078 175.054 174.900 0.386 0.000 1.247 166 G CA 0.062 45.371 45.100 0.348 0.000 0.972 166 G HN 1.084 nan 8.290 nan 0.000 0.557 167 A N 1.150 124.093 122.820 0.205 0.000 2.488 167 A HA 0.549 4.869 4.320 -0.000 0.000 0.249 167 A C 0.850 178.517 177.584 0.137 0.000 1.083 167 A CA 1.160 53.244 52.037 0.079 0.000 0.768 167 A CB -0.210 18.808 19.000 0.031 0.000 1.017 167 A HN 1.879 nan 8.150 nan 0.000 0.496 168 H N 1.677 120.785 119.070 0.062 0.000 2.904 168 H HA 0.369 4.925 4.556 -0.000 0.000 0.242 168 H C 0.667 176.024 175.328 0.048 0.000 1.193 168 H CA 0.194 56.274 56.048 0.054 0.000 0.946 168 H CB -0.447 29.345 29.762 0.049 0.000 2.135 168 H HN 1.610 nan 8.280 nan 0.000 0.652 169 G N 1.749 110.497 108.800 -0.087 0.000 2.132 169 G HA2 -0.259 3.701 3.960 -0.000 0.000 0.228 169 G HA3 -0.259 3.701 3.960 -0.000 0.000 0.228 169 G C -0.467 174.409 174.900 -0.040 0.000 1.000 169 G CA 0.401 45.480 45.100 -0.036 0.000 0.693 169 G HN 0.794 nan 8.290 nan 0.000 0.515 170 D N -1.792 118.544 120.400 -0.106 0.000 2.837 170 D HA 0.533 5.173 4.640 -0.000 0.000 0.294 170 D C 0.037 176.323 176.300 -0.024 0.000 1.158 170 D CA -0.577 53.428 54.000 0.008 0.000 1.073 170 D CB -0.008 40.913 40.800 0.201 0.000 1.419 170 D HN -0.194 nan 8.370 nan 0.000 0.584 171 D N -1.510 118.944 120.400 0.090 0.000 2.325 171 D HA 0.082 4.722 4.640 -0.000 0.000 0.234 171 D C -0.349 175.680 176.300 -0.452 0.000 1.122 171 D CA 0.301 54.201 54.000 -0.165 0.000 0.850 171 D CB -0.102 40.566 40.800 -0.219 0.000 0.921 171 D HN 0.320 nan 8.370 nan 0.000 0.513 172 H N -0.101 118.854 119.070 -0.192 0.000 2.511 172 H HA 0.410 4.966 4.556 -0.000 0.000 0.228 172 H C -0.039 175.187 175.328 -0.171 0.000 1.424 172 H CA -0.622 55.299 56.048 -0.212 0.000 1.321 172 H CB 0.439 29.907 29.762 -0.491 0.000 1.720 172 H HN -0.030 nan 8.280 nan 0.000 0.512 173 A N 1.419 124.187 122.820 -0.088 0.000 2.587 173 A HA 0.076 4.396 4.320 -0.000 0.000 0.235 173 A C -0.068 177.601 177.584 0.143 0.000 1.044 173 A CA 0.326 52.357 52.037 -0.011 0.000 0.754 173 A CB -0.134 18.885 19.000 0.031 0.000 0.968 173 A HN 0.304 nan 8.150 nan 0.000 0.509 174 F N 0.650 120.827 119.950 0.378 0.000 2.390 174 F HA 0.304 4.831 4.527 -0.000 0.000 0.307 174 F C 1.384 177.282 175.800 0.162 0.000 1.227 174 F CA 0.250 58.404 58.000 0.256 0.000 1.179 174 F CB 0.726 39.844 39.000 0.196 0.000 1.280 174 F HN 0.685 nan 8.300 nan 0.000 0.548 175 D N -1.224 119.409 120.400 0.388 0.000 2.563 175 D HA 0.352 4.992 4.640 -0.000 0.000 0.237 175 D C 0.613 176.996 176.300 0.139 0.000 1.282 175 D CA 0.347 54.476 54.000 0.215 0.000 0.816 175 D CB 0.027 40.939 40.800 0.186 0.000 1.066 175 D HN 0.774 nan 8.370 nan 0.000 0.501 176 G N 1.073 109.954 108.800 0.134 0.000 2.725 176 G HA2 -0.248 3.712 3.960 -0.000 0.000 0.220 176 G HA3 -0.248 3.712 3.960 -0.000 0.000 0.220 176 G C -0.537 174.373 174.900 0.017 0.000 1.357 176 G CA -0.455 44.687 45.100 0.069 0.000 0.866 176 G HN 0.524 nan 8.290 nan 0.000 0.548 177 K N 0.693 121.089 120.400 -0.007 0.000 2.401 177 K HA 0.520 4.840 4.320 -0.000 0.000 0.278 177 K C 1.244 177.815 176.600 -0.049 0.000 1.018 177 K CA 1.375 57.632 56.287 -0.049 0.000 0.981 177 K CB 0.121 32.592 32.500 -0.049 0.000 0.933 177 K HN 2.569 nan 8.250 nan 0.000 0.477 178 G N 2.322 111.070 108.800 -0.088 0.000 2.642 178 G HA2 0.059 4.019 3.960 -0.000 0.000 0.231 178 G HA3 0.059 4.019 3.960 -0.000 0.000 0.231 178 G C 0.538 175.419 174.900 -0.032 0.000 1.338 178 G CA -0.424 44.634 45.100 -0.070 0.000 0.883 178 G HN 1.538 nan 8.290 nan 0.000 0.570 179 G N -0.894 107.902 108.800 -0.006 0.000 2.556 179 G HA2 -0.116 3.844 3.960 -0.000 0.000 0.283 179 G HA3 -0.116 3.844 3.960 -0.000 0.000 0.283 179 G C 0.623 175.544 174.900 0.036 0.000 1.177 179 G CA 0.553 45.670 45.100 0.028 0.000 0.978 179 G HN 1.728 nan 8.290 nan 0.000 0.554 180 I N 2.020 122.644 120.570 0.090 0.000 2.556 180 I HA 0.186 4.356 4.170 -0.000 0.000 0.284 180 I C 1.595 177.743 176.117 0.051 0.000 1.114 180 I CA -0.041 61.339 61.300 0.132 0.000 1.418 180 I CB 0.901 39.070 38.000 0.281 0.000 1.394 180 I HN 0.413 nan 8.210 nan 0.000 0.552 181 L N 6.051 127.288 121.223 0.022 0.000 2.470 181 L HA 0.406 4.746 4.340 -0.000 0.000 0.219 181 L C 0.649 177.519 176.870 0.000 0.000 1.071 181 L CA 0.160 54.981 54.840 -0.032 0.000 0.850 181 L CB 0.071 42.122 42.059 -0.014 0.000 1.040 181 L HN 0.770 nan 8.230 nan 0.000 0.475 182 A N -0.719 122.112 122.820 0.019 0.000 2.567 182 A HA 0.576 4.896 4.320 -0.000 0.000 0.291 182 A C -1.455 176.127 177.584 -0.004 0.000 1.048 182 A CA -0.620 51.346 52.037 -0.118 0.000 0.661 182 A CB 0.948 19.713 19.000 -0.391 0.000 1.288 182 A HN 0.309 nan 8.150 nan 0.000 0.424 183 H N -0.945 118.122 119.070 -0.006 0.000 2.990 183 H HA 0.902 5.458 4.556 -0.000 0.000 0.343 183 H C -0.662 174.435 175.328 -0.384 0.000 1.270 183 H CA -0.693 55.238 56.048 -0.194 0.000 1.118 183 H CB 1.685 31.278 29.762 -0.282 0.000 1.861 183 H HN 1.755 nan 8.280 nan 0.000 0.544 184 A N 1.104 123.751 122.820 -0.289 0.000 2.587 184 A HA 0.600 4.920 4.320 -0.000 0.000 0.293 184 A C -2.026 175.227 177.584 -0.552 0.000 1.087 184 A CA -0.785 51.069 52.037 -0.305 0.000 0.692 184 A CB 1.598 20.549 19.000 -0.081 0.000 1.291 184 A HN 0.418 nan 8.150 nan 0.000 0.407 185 F N 0.853 120.685 119.950 -0.198 0.000 2.450 185 F HA 0.579 5.106 4.527 -0.000 0.000 0.332 185 F C 1.293 177.032 175.800 -0.102 0.000 1.093 185 F CA 0.058 57.942 58.000 -0.194 0.000 1.003 185 F CB 1.808 40.696 39.000 -0.186 0.000 1.151 185 F HN 0.795 nan 8.300 nan 0.000 0.474 186 G N 1.938 110.753 108.800 0.025 0.000 2.684 186 G HA2 0.336 4.296 3.960 -0.000 0.000 0.255 186 G HA3 0.336 4.296 3.960 -0.000 0.000 0.255 186 G C -2.719 172.120 174.900 -0.102 0.000 1.219 186 G CA -1.256 43.827 45.100 -0.028 0.000 0.901 186 G HN 0.333 nan 8.290 nan 0.000 0.548 187 P HA 0.342 nan 4.420 nan 0.000 0.265 187 P C 0.513 177.439 177.300 -0.623 0.000 1.187 187 P CA 1.153 63.720 63.100 -0.888 0.000 0.766 187 P CB 0.907 31.940 31.700 -1.111 0.000 0.820 188 G N 0.547 108.916 108.800 -0.717 0.000 2.336 188 G HA2 0.351 4.311 3.960 -0.000 0.000 0.300 188 G HA3 0.351 4.311 3.960 -0.000 0.000 0.300 188 G C -0.754 174.058 174.900 -0.147 0.000 1.375 188 G CA -0.298 44.605 45.100 -0.328 0.000 0.885 188 G HN 0.556 nan 8.290 nan 0.000 0.599 189 S N -0.537 115.132 115.700 -0.052 0.000 2.624 189 S HA 0.788 5.258 4.470 -0.000 0.000 0.263 189 S C 1.465 176.072 174.600 0.011 0.000 1.287 189 S CA 0.963 59.181 58.200 0.030 0.000 0.990 189 S CB 1.102 64.312 63.200 0.017 0.000 0.950 189 S HN 2.868 nan 8.310 nan 0.000 0.561 190 G N 1.234 110.054 108.800 0.033 0.000 2.536 190 G HA2 -0.323 3.637 3.960 -0.000 0.000 0.280 190 G HA3 -0.323 3.637 3.960 -0.000 0.000 0.280 190 G C 0.626 175.508 174.900 -0.030 0.000 1.152 190 G CA 0.291 45.387 45.100 -0.007 0.000 0.970 190 G HN 1.305 nan 8.290 nan 0.000 0.549 191 I N 3.245 123.731 120.570 -0.141 0.000 2.700 191 I HA 0.168 4.338 4.170 -0.000 0.000 0.261 191 I C 2.035 177.995 176.117 -0.261 0.000 1.219 191 I CA 1.328 62.450 61.300 -0.297 0.000 1.463 191 I CB -0.746 36.870 38.000 -0.641 0.000 1.092 191 I HN 0.886 nan 8.210 nan 0.000 0.452 192 G N 0.228 108.956 108.800 -0.121 0.000 2.187 192 G HA2 0.233 4.193 3.960 -0.000 0.000 0.239 192 G HA3 0.233 4.193 3.960 -0.000 0.000 0.239 192 G C 1.086 176.106 174.900 0.200 0.000 1.200 192 G CA 0.186 45.283 45.100 -0.004 0.000 0.888 192 G HN 0.753 nan 8.290 nan 0.000 0.482 193 G N 2.198 111.170 108.800 0.286 0.000 2.267 193 G HA2 -0.286 3.674 3.960 -0.000 0.000 0.257 193 G HA3 -0.286 3.674 3.960 -0.000 0.000 0.257 193 G C 0.328 175.437 174.900 0.347 0.000 0.998 193 G CA 0.510 45.910 45.100 0.499 0.000 0.620 193 G HN 0.851 nan 8.290 nan 0.000 0.529 194 D N 1.169 121.733 120.400 0.272 0.000 2.423 194 D HA 0.550 5.190 4.640 -0.000 0.000 0.238 194 D C 0.518 176.922 176.300 0.174 0.000 1.142 194 D CA 1.173 55.313 54.000 0.233 0.000 0.884 194 D CB 1.240 42.151 40.800 0.185 0.000 1.199 194 D HN 0.921 nan 8.370 nan 0.000 0.438 195 A N 2.683 125.604 122.820 0.168 0.000 2.335 195 A HA 0.464 4.784 4.320 -0.000 0.000 0.304 195 A C -0.954 176.676 177.584 0.077 0.000 1.118 195 A CA -0.645 51.398 52.037 0.010 0.000 0.757 195 A CB 0.660 19.653 19.000 -0.011 0.000 1.188 195 A HN 0.667 nan 8.150 nan 0.000 0.460 196 H N 0.973 119.862 119.070 -0.301 0.000 2.495 196 H HA 0.567 5.123 4.556 -0.000 0.000 0.348 196 H C -1.605 173.379 175.328 -0.574 0.000 1.113 196 H CA -0.498 55.387 56.048 -0.271 0.000 1.195 196 H CB 1.942 31.643 29.762 -0.101 0.000 1.521 196 H HN 0.594 nan 8.280 nan 0.000 0.509 197 F N 1.118 120.869 119.950 -0.332 0.000 2.493 197 F HA 0.083 4.610 4.527 0.000 0.000 0.329 197 F C 0.216 175.752 175.800 -0.439 0.000 1.126 197 F CA -0.972 56.705 58.000 -0.538 0.000 0.937 197 F CB 1.507 39.713 39.000 -1.323 0.000 1.146 197 F HN 0.508 nan 8.300 nan 0.000 0.442 198 D N 2.773 122.846 120.400 -0.544 0.000 2.346 198 D HA -0.018 4.622 4.640 -0.000 0.000 0.260 198 D C 1.083 177.454 176.300 0.119 0.000 1.252 198 D CA 0.359 53.827 54.000 -0.887 0.000 0.895 198 D CB 1.027 41.107 40.800 -1.199 0.000 1.097 198 D HN 0.590 nan 8.370 nan 0.000 0.489 199 E N 2.627 122.943 120.200 0.193 0.000 2.265 199 E HA -0.162 4.188 4.350 -0.000 0.000 0.196 199 E C 0.793 177.498 176.600 0.175 0.000 0.996 199 E CA 0.961 57.563 56.400 0.337 0.000 0.832 199 E CB 0.120 29.977 29.700 0.261 0.000 0.756 199 E HN 0.446 nan 8.360 nan 0.000 0.491 200 D N 0.621 121.058 120.400 0.061 0.000 2.350 200 D HA -0.088 4.552 4.640 -0.000 0.000 0.216 200 D C 0.081 176.331 176.300 -0.084 0.000 0.968 200 D CA 0.594 54.596 54.000 0.004 0.000 0.894 200 D CB 0.042 40.845 40.800 0.005 0.000 0.909 200 D HN 0.281 nan 8.370 nan 0.000 0.520 201 E N -0.071 120.004 120.200 -0.207 0.000 2.342 201 E HA 0.153 4.503 4.350 -0.000 0.000 0.257 201 E C -0.330 175.989 176.600 -0.469 0.000 1.150 201 E CA -0.626 55.483 56.400 -0.485 0.000 0.926 201 E CB 0.711 29.808 29.700 -1.005 0.000 1.074 201 E HN -0.062 nan 8.360 nan 0.000 0.449 202 F N 1.352 120.929 119.950 -0.622 0.000 2.308 202 F HA 0.288 4.815 4.527 -0.000 0.000 0.370 202 F C -1.115 174.411 175.800 -0.456 0.000 1.100 202 F CA -1.285 56.474 58.000 -0.401 0.000 1.108 202 F CB 0.332 39.196 39.000 -0.227 0.000 1.293 202 F HN 0.309 nan 8.300 nan 0.000 0.478 203 W N 5.203 126.179 121.300 -0.540 0.000 2.287 203 W HA 0.488 5.148 4.660 -0.000 0.000 0.313 203 W C 0.303 176.427 176.519 -0.659 0.000 1.267 203 W CA -0.194 56.894 57.345 -0.429 0.000 1.201 203 W CB 1.380 30.699 29.460 -0.234 0.000 1.196 203 W HN 0.616 nan 8.180 nan 0.000 0.536 204 T N -2.034 112.364 114.554 -0.259 0.000 2.838 204 T HA 0.411 4.761 4.350 -0.000 0.000 0.292 204 T C 0.433 175.014 174.700 -0.199 0.000 1.113 204 T CA -0.540 61.303 62.100 -0.428 0.000 1.008 204 T CB 1.499 69.812 68.868 -0.925 0.000 1.259 204 T HN 0.362 nan 8.240 nan 0.000 0.520 205 T N -1.164 113.285 114.554 -0.176 0.000 3.206 205 T HA 0.306 4.656 4.350 -0.000 0.000 0.253 205 T C 0.618 175.379 174.700 0.103 0.000 1.042 205 T CA -0.082 62.029 62.100 0.020 0.000 0.931 205 T CB -0.959 67.947 68.868 0.064 0.000 1.029 205 T HN 0.971 nan 8.240 nan 0.000 0.564 206 H N -1.216 117.905 119.070 0.085 0.000 3.681 206 H HA 0.479 5.035 4.556 -0.000 0.000 0.332 206 H C 0.546 175.742 175.328 -0.221 0.000 1.668 206 H CA -0.130 55.933 56.048 0.025 0.000 1.170 206 H CB 0.593 30.349 29.762 -0.011 0.000 1.645 206 H HN 0.104 nan 8.280 nan 0.000 0.703 207 S N -0.508 115.060 115.700 -0.220 0.000 2.548 207 S HA 0.251 4.721 4.470 -0.000 0.000 0.215 207 S C 1.026 175.431 174.600 -0.325 0.000 0.976 207 S CA 0.081 57.679 58.200 -1.002 0.000 0.908 207 S CB -0.230 62.502 63.200 -0.781 0.000 0.781 207 S HN 0.798 nan 8.310 nan 0.000 0.519 208 G N 0.249 109.137 108.800 0.147 0.000 2.528 208 G HA2 0.531 4.490 3.960 -0.000 0.000 0.289 208 G HA3 0.531 4.490 3.960 -0.000 0.000 0.289 208 G C 0.798 175.702 174.900 0.008 0.000 1.192 208 G CA -0.153 45.041 45.100 0.157 0.000 0.921 208 G HN 0.933 nan 8.290 nan 0.000 0.512 209 G N -0.511 108.330 108.800 0.069 0.000 2.627 209 G HA2 -0.160 3.800 3.960 -0.000 0.000 0.312 209 G HA3 -0.160 3.800 3.960 -0.000 0.000 0.312 209 G C 0.224 175.013 174.900 -0.186 0.000 1.299 209 G CA 0.719 45.821 45.100 0.003 0.000 0.989 209 G HN 1.360 nan 8.290 nan 0.000 0.547 210 T N 0.783 115.124 114.554 -0.355 0.000 2.786 210 T HA 0.476 4.826 4.350 -0.000 0.000 0.283 210 T C 0.189 174.831 174.700 -0.096 0.000 0.992 210 T CA -0.170 61.648 62.100 -0.469 0.000 0.954 210 T CB 1.369 69.692 68.868 -0.908 0.000 0.934 210 T HN 0.742 nan 8.240 nan 0.000 0.440 211 N N 2.677 121.502 118.700 0.209 0.000 2.427 211 N HA 0.060 4.800 4.740 -0.000 0.000 0.269 211 N C 1.152 176.908 175.510 0.410 0.000 1.235 211 N CA -0.284 52.975 53.050 0.349 0.000 0.934 211 N CB 0.406 39.235 38.487 0.571 0.000 1.121 211 N HN 0.517 nan 8.380 nan 0.000 0.480 212 L N 5.833 127.265 121.223 0.348 0.000 1.994 212 L HA -0.044 4.296 4.340 -0.000 0.000 0.208 212 L C 1.723 178.661 176.870 0.113 0.000 1.071 212 L CA 1.722 56.699 54.840 0.229 0.000 0.745 212 L CB -0.843 41.237 42.059 0.034 0.000 0.892 212 L HN 0.758 nan 8.230 nan 0.000 0.431 213 F N -0.292 119.671 119.950 0.022 0.000 2.087 213 F HA -0.314 4.213 4.527 -0.000 0.000 0.299 213 F C 2.029 177.768 175.800 -0.101 0.000 1.100 213 F CA 2.203 60.167 58.000 -0.060 0.000 1.226 213 F CB -0.316 38.654 39.000 -0.049 0.000 0.983 213 F HN 0.089 nan 8.300 nan 0.000 0.479 214 L N -0.408 120.636 121.223 -0.298 0.000 2.056 214 L HA -0.200 4.140 4.340 -0.000 0.000 0.207 214 L C 2.402 179.159 176.870 -0.189 0.000 1.078 214 L CA 1.759 56.319 54.840 -0.467 0.000 0.749 214 L CB -0.994 41.015 42.059 -0.083 0.000 0.901 214 L HN 0.190 nan 8.230 nan 0.000 0.433 215 T N -0.266 114.355 114.554 0.111 0.000 2.777 215 T HA -0.125 4.225 4.350 -0.000 0.000 0.266 215 T C 1.995 176.818 174.700 0.204 0.000 1.040 215 T CA 1.206 63.466 62.100 0.266 0.000 1.141 215 T CB -0.199 68.979 68.868 0.516 0.000 0.868 215 T HN 0.425 nan 8.240 nan 0.000 0.444 216 A N 1.061 123.939 122.820 0.097 0.000 1.933 216 A HA -0.041 4.279 4.320 -0.000 0.000 0.218 216 A C 2.558 180.062 177.584 -0.132 0.000 1.175 216 A CA 1.202 53.260 52.037 0.035 0.000 0.628 216 A CB -0.998 17.896 19.000 -0.177 0.000 0.814 216 A HN 0.356 nan 8.150 nan 0.000 0.444 217 V N -0.456 119.273 119.914 -0.308 0.000 2.332 217 V HA -0.324 3.796 4.120 -0.000 0.000 0.248 217 V C 2.436 178.635 176.094 0.176 0.000 1.055 217 V CA 2.557 64.736 62.300 -0.202 0.000 1.038 217 V CB -1.046 30.423 31.823 -0.590 0.000 0.651 217 V HN 0.878 nan 8.190 nan 0.000 0.450 218 H N 0.315 119.392 119.070 0.012 0.000 2.293 218 H HA -0.152 4.404 4.556 -0.000 0.000 0.300 218 H C 2.355 177.651 175.328 -0.053 0.000 1.082 218 H CA 1.979 58.054 56.048 0.046 0.000 1.308 218 H CB 0.120 29.922 29.762 0.066 0.000 1.375 218 H HN 0.332 nan 8.280 nan 0.000 0.495 219 E N 0.587 120.875 120.200 0.146 0.000 2.085 219 E HA -0.159 4.191 4.350 -0.000 0.000 0.194 219 E C 2.526 179.075 176.600 -0.085 0.000 0.994 219 E CA 1.221 57.647 56.400 0.044 0.000 0.801 219 E CB -0.321 29.307 29.700 -0.120 0.000 0.743 219 E HN 0.635 nan 8.360 nan 0.000 0.453 220 I N 0.876 121.353 120.570 -0.154 0.000 2.394 220 I HA -0.158 4.012 4.170 -0.000 0.000 0.251 220 I C 2.406 178.263 176.117 -0.433 0.000 1.136 220 I CA 1.014 62.132 61.300 -0.304 0.000 1.425 220 I CB -0.533 37.159 38.000 -0.513 0.000 1.079 220 I HN 0.112 nan 8.210 nan 0.000 0.425 221 G N 0.451 108.980 108.800 -0.452 0.000 2.491 221 G HA2 -0.292 3.668 3.960 -0.000 0.000 0.218 221 G HA3 -0.292 3.668 3.960 -0.000 0.000 0.218 221 G C 1.501 176.104 174.900 -0.495 0.000 1.180 221 G CA 0.896 45.523 45.100 -0.789 0.000 0.774 221 G HN 0.338 nan 8.290 nan 0.000 0.562 222 H N 0.848 119.738 119.070 -0.300 0.000 2.319 222 H HA -0.052 4.504 4.556 -0.000 0.000 0.297 222 H C 3.078 178.330 175.328 -0.127 0.000 1.097 222 H CA 1.499 57.413 56.048 -0.224 0.000 1.285 222 H CB -0.699 28.932 29.762 -0.217 0.000 1.368 222 H HN 0.288 nan 8.280 nan 0.000 0.495 223 S N 0.485 116.216 115.700 0.053 0.000 2.402 223 S HA -0.100 4.370 4.470 -0.000 0.000 0.233 223 S C 2.201 176.994 174.600 0.322 0.000 1.030 223 S CA 0.853 59.157 58.200 0.173 0.000 1.003 223 S CB -0.194 63.106 63.200 0.167 0.000 0.813 223 S HN 0.305 nan 8.310 nan 0.000 0.477 224 L N -0.141 121.176 121.223 0.156 0.000 2.592 224 L HA 0.280 4.620 4.340 -0.000 0.000 0.227 224 L C 1.633 178.638 176.870 0.225 0.000 1.127 224 L CA 0.459 55.487 54.840 0.313 0.000 0.884 224 L CB -0.146 41.966 42.059 0.089 0.000 1.065 224 L HN 0.502 nan 8.230 nan 0.000 0.457 225 G N -0.047 108.781 108.800 0.046 0.000 2.183 225 G HA2 -0.165 3.795 3.960 -0.000 0.000 0.168 225 G HA3 -0.165 3.795 3.960 -0.000 0.000 0.168 225 G C 0.061 174.931 174.900 -0.051 0.000 1.008 225 G CA -0.629 44.460 45.100 -0.019 0.000 0.677 225 G HN 0.106 nan 8.290 nan 0.000 0.498 226 L N 0.788 121.956 121.223 -0.092 0.000 2.439 226 L HA 0.660 5.000 4.340 -0.000 0.000 0.261 226 L C 1.430 178.273 176.870 -0.045 0.000 1.153 226 L CA 0.019 54.794 54.840 -0.108 0.000 0.808 226 L CB 0.920 42.855 42.059 -0.207 0.000 1.126 226 L HN 0.211 nan 8.230 nan 0.000 0.460 227 G N -0.868 107.902 108.800 -0.050 0.000 2.828 227 G HA2 0.381 4.341 3.960 -0.000 0.000 0.244 227 G HA3 0.381 4.341 3.960 -0.000 0.000 0.244 227 G C -0.840 174.038 174.900 -0.037 0.000 1.365 227 G CA -0.568 44.498 45.100 -0.055 0.000 1.041 227 G HN 0.615 nan 8.290 nan 0.000 0.560 228 H N -1.217 117.903 119.070 0.083 0.000 2.547 228 H HA 0.484 5.040 4.556 -0.000 0.000 0.362 228 H C 0.146 175.506 175.328 0.055 0.000 1.181 228 H CA 0.051 56.138 56.048 0.064 0.000 1.376 228 H CB 1.505 31.305 29.762 0.063 0.000 1.488 228 H HN 0.420 nan 8.280 nan 0.000 0.583 229 S N -0.056 115.789 115.700 0.243 0.000 2.578 229 S HA 0.142 4.612 4.470 -0.000 0.000 0.301 229 S C 0.804 175.541 174.600 0.229 0.000 1.091 229 S CA -0.459 57.864 58.200 0.204 0.000 1.032 229 S CB 1.059 64.391 63.200 0.221 0.000 1.064 229 S HN 0.721 nan 8.310 nan 0.000 0.508 230 S N 1.563 117.387 115.700 0.206 0.000 2.548 230 S HA 0.116 4.585 4.470 -0.000 0.000 0.215 230 S C 0.153 174.953 174.600 0.332 0.000 0.976 230 S CA -0.185 58.163 58.200 0.248 0.000 0.908 230 S CB -0.303 62.986 63.200 0.149 0.000 0.781 230 S HN 0.741 nan 8.310 nan 0.000 0.519 231 D N 3.415 123.972 120.400 0.263 0.000 2.325 231 D HA 0.250 4.890 4.640 -0.000 0.000 0.251 231 D C -1.482 174.811 176.300 -0.012 0.000 1.196 231 D CA -2.428 51.643 54.000 0.117 0.000 0.866 231 D CB 1.504 42.347 40.800 0.072 0.000 1.101 231 D HN 0.019 nan 8.370 nan 0.000 0.476 232 P HA -0.125 nan 4.420 nan 0.000 0.228 232 P C 0.560 177.550 177.300 -0.517 0.000 1.151 232 P CA 0.870 63.328 63.100 -1.071 0.000 0.770 232 P CB 0.314 31.555 31.700 -0.765 0.000 0.786 233 K N -0.542 119.709 120.400 -0.249 0.000 2.365 233 K HA 0.190 4.510 4.320 -0.000 0.000 0.197 233 K C 1.227 177.781 176.600 -0.076 0.000 1.042 233 K CA -0.005 56.192 56.287 -0.151 0.000 0.987 233 K CB 0.022 32.453 32.500 -0.116 0.000 0.779 233 K HN 0.082 nan 8.250 nan 0.000 0.484 234 A N 1.114 123.935 122.820 0.003 0.000 2.386 234 A HA 0.075 4.395 4.320 -0.000 0.000 0.248 234 A C 1.231 178.911 177.584 0.159 0.000 1.082 234 A CA -0.265 51.826 52.037 0.089 0.000 0.789 234 A CB 0.893 19.994 19.000 0.167 0.000 1.025 234 A HN 0.021 nan 8.150 nan 0.000 0.490 235 V N 1.981 122.006 119.914 0.185 0.000 2.871 235 V HA -0.097 4.023 4.120 -0.000 0.000 0.256 235 V C 1.480 177.800 176.094 0.376 0.000 1.082 235 V CA 1.534 64.006 62.300 0.286 0.000 1.105 235 V CB -0.450 31.574 31.823 0.334 0.000 0.713 235 V HN 0.763 nan 8.190 nan 0.000 0.473 236 M N -0.497 119.281 119.600 0.298 0.000 2.628 236 M HA 0.157 4.637 4.480 -0.000 0.000 0.232 236 M C 0.534 177.054 176.300 0.368 0.000 1.128 236 M CA -0.348 55.083 55.300 0.218 0.000 1.040 236 M CB -1.366 31.279 32.600 0.075 0.000 1.608 236 M HN 0.324 nan 8.290 nan 0.000 0.507 237 F N 3.156 123.223 119.950 0.196 0.000 2.572 237 F HA 0.112 4.639 4.527 -0.000 0.000 0.370 237 F C -1.433 174.395 175.800 0.046 0.000 1.103 237 F CA -1.434 56.626 58.000 0.100 0.000 1.286 237 F CB 0.653 39.686 39.000 0.054 0.000 1.105 237 F HN -0.004 nan 8.300 nan 0.000 0.583 238 P HA -0.008 nan 4.420 nan 0.000 0.225 238 P C -0.347 176.726 177.300 -0.377 0.000 1.156 238 P CA 0.958 63.627 63.100 -0.717 0.000 0.787 238 P CB -0.097 31.057 31.700 -0.909 0.000 0.802 239 T N -3.706 110.716 114.554 -0.219 0.000 2.925 239 T HA 0.386 4.736 4.350 -0.000 0.000 0.285 239 T C -0.797 174.004 174.700 0.169 0.000 1.021 239 T CA -0.913 61.196 62.100 0.014 0.000 1.042 239 T CB 1.052 69.957 68.868 0.062 0.000 1.037 239 T HN -0.096 nan 8.240 nan 0.000 0.481 240 Y N 1.883 122.203 120.300 0.033 0.000 2.359 240 Y HA 0.461 5.011 4.550 -0.000 0.000 0.330 240 Y C 0.283 176.242 175.900 0.098 0.000 1.143 240 Y CA -0.215 57.916 58.100 0.051 0.000 1.318 240 Y CB 0.637 39.114 38.460 0.029 0.000 1.234 240 Y HN 0.850 nan 8.280 nan 0.000 0.522 241 K N 7.072 127.156 120.400 -0.526 0.000 2.581 241 K HA 0.155 4.475 4.320 -0.000 0.000 0.249 241 K C -2.155 174.115 176.600 -0.549 0.000 0.966 241 K CA -0.766 55.300 56.287 -0.367 0.000 0.811 241 K CB 0.952 33.372 32.500 -0.132 0.000 1.223 241 K HN 0.743 nan 8.250 nan 0.000 0.438 242 Y N 3.895 123.916 120.300 -0.465 0.000 2.511 242 Y HA 0.258 4.808 4.550 -0.000 0.000 0.332 242 Y C -0.516 175.332 175.900 -0.087 0.000 1.177 242 Y CA 0.445 58.398 58.100 -0.244 0.000 1.422 242 Y CB 0.660 39.135 38.460 0.025 0.000 1.271 242 Y HN 0.356 nan 8.280 nan 0.000 0.550 243 V N 4.194 123.556 119.914 -0.921 0.000 2.925 243 V HA 0.354 4.474 4.120 -0.000 0.000 0.311 243 V C -0.585 174.959 176.094 -0.916 0.000 1.104 243 V CA -1.243 60.644 62.300 -0.688 0.000 0.954 243 V CB 1.818 33.520 31.823 -0.201 0.000 1.022 243 V HN 0.832 nan 8.190 nan 0.000 0.427 244 D N 2.289 122.400 120.400 -0.481 0.000 2.414 244 D HA 0.055 4.695 4.640 -0.000 0.000 0.242 244 D C 1.125 177.424 176.300 -0.001 0.000 1.129 244 D CA 0.122 54.035 54.000 -0.147 0.000 0.885 244 D CB 1.678 42.510 40.800 0.052 0.000 1.198 244 D HN 0.807 nan 8.370 nan 0.000 0.437 245 I N 3.620 124.224 120.570 0.056 0.000 2.399 245 I HA -0.308 3.862 4.170 -0.000 0.000 0.254 245 I C 1.383 177.514 176.117 0.023 0.000 1.146 245 I CA 1.310 62.611 61.300 0.002 0.000 1.412 245 I CB -0.039 37.845 38.000 -0.194 0.000 1.076 245 I HN 0.426 nan 8.210 nan 0.000 0.432 246 N N -0.888 117.834 118.700 0.037 0.000 2.333 246 N HA -0.079 4.661 4.740 -0.000 0.000 0.178 246 N C 1.493 177.031 175.510 0.047 0.000 1.018 246 N CA 1.371 54.442 53.050 0.034 0.000 0.882 246 N CB 0.154 38.655 38.487 0.023 0.000 0.984 246 N HN 0.208 nan 8.380 nan 0.000 0.434 247 T N 0.211 114.794 114.554 0.050 0.000 2.985 247 T HA -0.003 4.347 4.350 -0.000 0.000 0.266 247 T C 0.340 175.052 174.700 0.020 0.000 1.076 247 T CA 0.058 62.170 62.100 0.019 0.000 1.135 247 T CB -0.284 68.585 68.868 0.002 0.000 0.890 247 T HN 0.151 nan 8.240 nan 0.000 0.480 248 F N 3.189 123.123 119.950 -0.027 0.000 2.629 248 F HA 0.250 4.777 4.527 -0.000 0.000 0.377 248 F C 0.470 176.258 175.800 -0.021 0.000 1.101 248 F CA -0.069 57.926 58.000 -0.010 0.000 1.301 248 F CB 0.260 39.328 39.000 0.113 0.000 1.062 248 F HN -0.111 nan 8.300 nan 0.000 0.583 249 R N 5.288 124.997 120.500 -1.318 0.000 2.668 249 R HA 0.438 4.778 4.340 -0.000 0.000 0.272 249 R C -1.315 174.319 176.300 -1.111 0.000 1.019 249 R CA -1.024 54.497 56.100 -0.965 0.000 0.894 249 R CB 1.563 31.604 30.300 -0.431 0.000 1.228 249 R HN 0.664 nan 8.270 nan 0.000 0.460 250 L N 2.275 123.083 121.223 -0.691 0.000 2.485 250 L HA 0.134 4.474 4.340 -0.000 0.000 0.275 250 L C 0.722 177.434 176.870 -0.262 0.000 1.207 250 L CA 0.196 54.793 54.840 -0.405 0.000 0.855 250 L CB 0.764 42.651 42.059 -0.287 0.000 1.114 250 L HN 0.768 nan 8.230 nan 0.000 0.485 251 S N 1.863 117.470 115.700 -0.155 0.000 2.624 251 S HA 0.320 4.790 4.470 -0.000 0.000 0.263 251 S C 1.071 175.646 174.600 -0.043 0.000 1.287 251 S CA -0.247 57.896 58.200 -0.094 0.000 0.990 251 S CB 1.538 64.709 63.200 -0.049 0.000 0.950 251 S HN 0.689 nan 8.310 nan 0.000 0.561 252 A N 0.502 123.304 122.820 -0.029 0.000 1.978 252 A HA -0.125 4.195 4.320 -0.000 0.000 0.220 252 A C 1.774 179.376 177.584 0.029 0.000 1.170 252 A CA 2.075 54.112 52.037 -0.001 0.000 0.636 252 A CB -1.351 17.647 19.000 -0.004 0.000 0.810 252 A HN 1.000 nan 8.150 nan 0.000 0.448 253 D N -0.237 120.184 120.400 0.036 0.000 2.144 253 D HA -0.142 4.498 4.640 -0.000 0.000 0.200 253 D C 1.289 177.649 176.300 0.100 0.000 0.978 253 D CA 1.439 55.477 54.000 0.063 0.000 0.833 253 D CB -0.137 40.703 40.800 0.067 0.000 0.961 253 D HN 0.393 nan 8.370 nan 0.000 0.470 254 D N -0.021 120.448 120.400 0.115 0.000 2.117 254 D HA -0.132 4.508 4.640 -0.000 0.000 0.197 254 D C 2.268 178.719 176.300 0.253 0.000 0.987 254 D CA 0.759 54.888 54.000 0.215 0.000 0.829 254 D CB -0.187 40.726 40.800 0.189 0.000 0.961 254 D HN 0.391 nan 8.370 nan 0.000 0.460 255 I N 0.869 121.530 120.570 0.151 0.000 2.315 255 I HA -0.206 3.964 4.170 -0.000 0.000 0.248 255 I C 2.680 178.882 176.117 0.142 0.000 1.117 255 I CA 0.685 62.078 61.300 0.155 0.000 1.404 255 I CB -0.175 37.871 38.000 0.076 0.000 1.071 255 I HN -0.063 nan 8.210 nan 0.000 0.419 256 R N 1.415 121.976 120.500 0.102 0.000 2.081 256 R HA -0.141 4.199 4.340 -0.000 0.000 0.235 256 R C 2.224 178.576 176.300 0.087 0.000 1.131 256 R CA 1.815 57.963 56.100 0.079 0.000 0.960 256 R CB -0.642 29.692 30.300 0.057 0.000 0.856 256 R HN 0.368 nan 8.270 nan 0.000 0.436 257 G N 1.305 110.167 108.800 0.104 0.000 2.414 257 G HA2 -0.261 3.699 3.960 -0.000 0.000 0.215 257 G HA3 -0.261 3.699 3.960 -0.000 0.000 0.215 257 G C 1.357 176.316 174.900 0.098 0.000 1.188 257 G CA 0.716 45.867 45.100 0.084 0.000 0.783 257 G HN 0.351 nan 8.290 nan 0.000 0.537 258 I N 0.557 121.234 120.570 0.178 0.000 2.394 258 I HA -0.064 4.106 4.170 -0.000 0.000 0.251 258 I C 2.781 179.040 176.117 0.237 0.000 1.136 258 I CA 1.159 62.593 61.300 0.222 0.000 1.425 258 I CB -0.126 38.083 38.000 0.349 0.000 1.079 258 I HN 0.237 nan 8.210 nan 0.000 0.425 259 Q N -0.521 119.390 119.800 0.184 0.000 2.172 259 Q HA -0.146 4.194 4.340 -0.000 0.000 0.200 259 Q C 2.328 178.374 176.000 0.076 0.000 0.964 259 Q CA 1.568 57.456 55.803 0.142 0.000 0.855 259 Q CB -0.291 28.517 28.738 0.116 0.000 0.918 259 Q HN 0.664 nan 8.270 nan 0.000 0.444 260 S N 0.518 116.246 115.700 0.047 0.000 2.419 260 S HA -0.090 4.380 4.470 -0.000 0.000 0.233 260 S C 1.858 176.421 174.600 -0.061 0.000 1.016 260 S CA 0.740 58.941 58.200 0.000 0.000 0.974 260 S CB -0.213 62.986 63.200 -0.002 0.000 0.786 260 S HN 0.304 nan 8.310 nan 0.000 0.492 261 L N -1.705 119.455 121.223 -0.106 0.000 2.202 261 L HA 0.211 4.551 4.340 -0.000 0.000 0.205 261 L C 1.822 178.379 176.870 -0.522 0.000 1.083 261 L CA 0.986 55.612 54.840 -0.358 0.000 0.790 261 L CB -0.272 41.482 42.059 -0.507 0.000 0.942 261 L HN 0.312 nan 8.230 nan 0.000 0.452 262 Y N -0.679 119.656 120.300 0.057 0.000 2.432 262 Y HA 0.433 4.983 4.550 0.000 0.000 0.252 262 Y C 1.239 177.170 175.900 0.052 0.000 1.097 262 Y CA 0.143 58.283 58.100 0.068 0.000 1.250 262 Y CB 0.843 39.351 38.460 0.080 0.000 1.245 262 Y HN 0.147 nan 8.280 nan 0.000 0.522 263 G N 1.569 110.460 108.800 0.152 0.000 2.756 263 G HA2 -0.151 3.809 3.960 -0.000 0.000 0.678 263 G HA3 -0.151 3.809 3.960 -0.000 0.000 0.678 263 G C -1.339 173.626 174.900 0.108 0.000 1.349 263 G CA -0.350 44.812 45.100 0.104 0.000 0.847 263 G HN 0.246 nan 8.290 nan 0.000 0.548 264 D N 0.198 120.640 120.400 0.071 0.000 2.340 264 D HA 0.723 5.363 4.640 -0.000 0.000 0.240 264 D C -2.580 173.736 176.300 0.026 0.000 1.001 264 D CA -1.602 52.433 54.000 0.057 0.000 0.888 264 D CB 2.472 43.308 40.800 0.060 0.000 1.310 264 D HN 0.431 nan 8.370 nan 0.000 0.474 265 P HA 0.400 nan 4.420 nan 0.000 0.284 265 P C -0.229 177.068 177.300 -0.004 0.000 1.258 265 P CA -0.378 62.711 63.100 -0.018 0.000 0.824 265 P CB 2.213 33.890 31.700 -0.039 0.000 1.038 266 K N -0.712 119.684 120.400 -0.008 0.000 1.177 266 K HA -0.033 4.287 4.320 -0.000 0.000 0.088 266 K C -0.665 175.929 176.600 -0.011 0.000 2.490 266 K CA 0.810 57.087 56.287 -0.017 0.000 1.035 266 K CB -1.376 31.093 32.500 -0.053 0.000 2.775 266 K HN 0.637 nan 8.250 nan 0.000 0.323 267 E N 2.006 122.199 120.200 -0.012 0.000 2.696 267 E HA 0.212 4.562 4.350 -0.000 0.000 0.270 267 E C 0.253 176.855 176.600 0.002 0.000 0.958 267 E CA 0.672 57.071 56.400 -0.002 0.000 0.964 267 E CB 0.150 29.850 29.700 -0.001 0.000 0.948 267 E HN 0.319 nan 8.360 nan 0.000 0.472 268 N N 0.000 118.703 118.700 0.005 0.000 1.763 268 N HA 0.000 4.740 4.740 -0.000 0.000 0.220 268 N CA 0.000 53.053 53.050 0.005 0.000 0.885 268 N CB 0.000 38.490 38.487 0.006 0.000 1.341 268 N HN 0.000 nan 8.380 nan 0.000 0.667