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 3imp_1_F DATA FIRST_RESID 119 DATA SEQUENCE GIDPFTFENA TSDAINQDMM LYIERIAKII QKLPKRVHIN VRGFTDDTPL DATA SEQUENCE VKTRFKSHYE LAANRAYRVM KVLIQYGVNP NQLSFSSYGS TNPIAPNDSL DATA SEQUENCE ENRMKNNRVE IFFSTDANDL SKIHSILDNE FNP 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 119 G HA2 0.000 nan 3.960 nan 0.000 0.244 119 G HA3 0.000 3.957 3.960 -0.006 0.000 0.244 119 G C 0.000 174.755 174.900 -0.242 0.000 0.946 119 G CA 0.000 45.010 45.100 -0.149 0.000 0.502 120 I N 2.255 122.593 120.570 -0.386 0.000 2.845 120 I HA 0.140 4.306 4.170 -0.006 0.000 0.296 120 I C 0.051 176.037 176.117 -0.218 0.000 1.216 120 I CA 0.397 61.428 61.300 -0.448 0.000 1.438 120 I CB 0.320 38.018 38.000 -0.503 0.000 1.342 120 I HN 0.225 nan 8.210 nan 0.000 0.577 121 D N 7.038 127.360 120.400 -0.130 0.000 2.272 121 D HA 0.451 5.087 4.640 -0.006 0.000 0.247 121 D C -2.232 174.011 176.300 -0.095 0.000 0.990 121 D CA -1.128 52.806 54.000 -0.109 0.000 0.931 121 D CB 1.117 41.828 40.800 -0.148 0.000 1.195 121 D HN 0.217 nan 8.370 nan 0.000 0.477 122 P HA 0.216 nan 4.420 nan 0.000 0.277 122 P C -0.537 176.675 177.300 -0.147 0.000 1.271 122 P CA -0.442 62.546 63.100 -0.187 0.000 0.795 122 P CB 0.341 32.010 31.700 -0.052 0.000 1.101 123 F N -0.509 119.568 119.950 0.212 0.000 2.439 123 F HA 0.208 4.732 4.527 -0.006 0.000 0.356 123 F C 1.011 176.874 175.800 0.106 0.000 1.161 123 F CA -0.005 58.083 58.000 0.147 0.000 1.151 123 F CB -0.830 38.222 39.000 0.087 0.000 1.222 123 F HN -0.058 nan 8.300 nan 0.000 0.558 124 T N 4.590 119.253 114.554 0.181 0.000 2.780 124 T HA 0.345 4.691 4.350 -0.006 0.000 0.294 124 T C -0.015 174.743 174.700 0.097 0.000 0.949 124 T CA -0.193 62.010 62.100 0.171 0.000 1.074 124 T CB 0.108 69.033 68.868 0.095 0.000 0.910 124 T HN 0.147 nan 8.240 nan 0.000 0.501 125 F N 1.333 121.364 119.950 0.135 0.000 2.380 125 F HA 0.239 4.763 4.527 -0.006 0.000 0.325 125 F C 1.969 177.823 175.800 0.089 0.000 1.136 125 F CA -0.522 57.548 58.000 0.116 0.000 1.171 125 F CB 0.738 39.808 39.000 0.117 0.000 1.230 125 F HN 0.670 nan 8.300 nan 0.000 0.554 126 E N 0.510 120.858 120.200 0.247 0.000 2.085 126 E HA -0.212 4.135 4.350 -0.006 0.000 0.194 126 E C -0.098 176.587 176.600 0.142 0.000 0.994 126 E CA 1.624 58.114 56.400 0.150 0.000 0.801 126 E CB -0.129 29.649 29.700 0.129 0.000 0.743 126 E HN 0.685 nan 8.360 nan 0.000 0.453 127 N N -3.125 115.678 118.700 0.171 0.000 3.364 127 N HA 0.292 5.029 4.740 -0.006 0.000 0.294 127 N C 0.134 175.724 175.510 0.133 0.000 1.562 127 N CA -0.009 53.119 53.050 0.130 0.000 0.862 127 N CB 0.306 38.856 38.487 0.104 0.000 1.691 127 N HN -0.126 nan 8.380 nan 0.000 0.572 128 A N -0.818 122.066 122.820 0.107 0.000 1.940 128 A HA -0.062 4.255 4.320 -0.006 0.000 0.219 128 A C 1.624 179.275 177.584 0.113 0.000 1.176 128 A CA 2.698 54.797 52.037 0.103 0.000 0.631 128 A CB -1.313 17.745 19.000 0.097 0.000 0.814 128 A HN 0.986 nan 8.150 nan 0.000 0.446 129 T N -4.249 110.379 114.554 0.124 0.000 3.091 129 T HA 0.346 4.692 4.350 -0.006 0.000 0.277 129 T C 0.398 175.211 174.700 0.188 0.000 0.996 129 T CA 0.569 62.762 62.100 0.155 0.000 0.897 129 T CB -0.208 68.748 68.868 0.147 0.000 1.109 129 T HN 0.270 nan 8.240 nan 0.000 0.534 130 S N 2.168 117.961 115.700 0.155 0.000 2.480 130 S HA 0.386 4.852 4.470 -0.006 0.000 0.286 130 S C 0.400 175.076 174.600 0.126 0.000 1.180 130 S CA -0.485 57.828 58.200 0.188 0.000 1.075 130 S CB 0.782 64.113 63.200 0.217 0.000 0.996 130 S HN 0.499 nan 8.310 nan 0.000 0.487 131 D N 3.289 123.787 120.400 0.162 0.000 2.368 131 D HA 0.276 4.912 4.640 -0.006 0.000 0.218 131 D C 0.502 177.043 176.300 0.403 0.000 1.112 131 D CA -0.309 53.720 54.000 0.048 0.000 0.834 131 D CB -0.037 40.811 40.800 0.081 0.000 0.953 131 D HN 0.498 nan 8.370 nan 0.000 0.505 132 A N 0.546 123.614 122.820 0.414 0.000 2.425 132 A HA 0.486 4.802 4.320 -0.006 0.000 0.249 132 A C 0.042 177.790 177.584 0.274 0.000 1.084 132 A CA -0.391 51.827 52.037 0.302 0.000 0.781 132 A CB 0.086 19.198 19.000 0.188 0.000 1.019 132 A HN 0.325 nan 8.150 nan 0.000 0.490 133 I N 3.047 123.687 120.570 0.116 0.000 2.330 133 I HA 0.153 4.319 4.170 -0.006 0.000 0.289 133 I C 0.020 176.118 176.117 -0.032 0.000 1.001 133 I CA -0.532 60.736 61.300 -0.054 0.000 1.193 133 I CB 1.063 39.022 38.000 -0.069 0.000 1.345 133 I HN 0.588 nan 8.210 nan 0.000 0.461 134 N N 3.884 122.552 118.700 -0.054 0.000 2.297 134 N HA -0.012 4.725 4.740 -0.006 0.000 0.232 134 N C 0.899 176.409 175.510 -0.000 0.000 1.311 134 N CA 0.024 53.065 53.050 -0.014 0.000 0.897 134 N CB 0.506 38.984 38.487 -0.016 0.000 1.137 134 N HN 0.581 nan 8.380 nan 0.000 0.449 135 Q N 0.028 119.837 119.800 0.014 0.000 2.124 135 Q HA -0.156 4.181 4.340 -0.006 0.000 0.202 135 Q C 0.307 176.326 176.000 0.033 0.000 0.977 135 Q CA 1.274 57.092 55.803 0.025 0.000 0.850 135 Q CB 0.141 28.893 28.738 0.023 0.000 0.901 135 Q HN 0.516 nan 8.270 nan 0.000 0.429 136 D N 0.166 120.583 120.400 0.028 0.000 2.117 136 D HA -0.196 4.441 4.640 -0.006 0.000 0.197 136 D C 1.778 178.130 176.300 0.086 0.000 0.987 136 D CA 1.135 55.160 54.000 0.041 0.000 0.829 136 D CB -0.103 40.709 40.800 0.019 0.000 0.961 136 D HN 0.362 nan 8.370 nan 0.000 0.460 137 M N -0.127 119.509 119.600 0.060 0.000 2.200 137 M HA -0.103 4.373 4.480 -0.006 0.000 0.265 137 M C 1.933 178.265 176.300 0.053 0.000 1.066 137 M CA 0.717 56.069 55.300 0.087 0.000 1.127 137 M CB 0.113 32.677 32.600 -0.060 0.000 1.379 137 M HN -0.094 nan 8.290 nan 0.000 0.420 138 M N 0.191 119.811 119.600 0.033 0.000 2.117 138 M HA -0.199 4.278 4.480 -0.006 0.000 0.262 138 M C 2.126 178.472 176.300 0.077 0.000 1.065 138 M CA 1.668 57.011 55.300 0.071 0.000 1.114 138 M CB -1.312 31.343 32.600 0.092 0.000 1.361 138 M HN 0.337 nan 8.290 nan 0.000 0.408 139 L N -1.385 119.877 121.223 0.066 0.000 2.017 139 L HA -0.264 4.073 4.340 -0.006 0.000 0.208 139 L C 2.592 179.527 176.870 0.107 0.000 1.073 139 L CA 1.414 56.278 54.840 0.039 0.000 0.745 139 L CB -0.761 41.332 42.059 0.055 0.000 0.894 139 L HN 0.178 nan 8.230 nan 0.000 0.432 140 Y N 0.428 120.764 120.300 0.061 0.000 2.181 140 Y HA -0.232 4.315 4.550 -0.005 0.000 0.288 140 Y C 2.287 178.333 175.900 0.243 0.000 1.146 140 Y CA 1.332 59.533 58.100 0.169 0.000 1.164 140 Y CB -0.251 38.350 38.460 0.235 0.000 0.982 140 Y HN 0.078 nan 8.280 nan 0.000 0.515 141 I N -0.149 120.431 120.570 0.017 0.000 2.252 141 I HA -0.270 3.897 4.170 -0.006 0.000 0.245 141 I C 2.541 178.632 176.117 -0.044 0.000 1.102 141 I CA 1.737 62.952 61.300 -0.143 0.000 1.385 141 I CB -0.496 37.311 38.000 -0.321 0.000 1.064 141 I HN 0.236 nan 8.210 nan 0.000 0.414 142 E N 1.312 121.433 120.200 -0.133 0.000 2.085 142 E HA -0.254 4.092 4.350 -0.006 0.000 0.194 142 E C 2.378 178.843 176.600 -0.225 0.000 0.994 142 E CA 1.186 57.308 56.400 -0.463 0.000 0.801 142 E CB 0.047 29.193 29.700 -0.923 0.000 0.743 142 E HN 0.349 nan 8.360 nan 0.000 0.453 143 R N -0.003 120.435 120.500 -0.103 0.000 2.094 143 R HA -0.187 4.149 4.340 -0.006 0.000 0.239 143 R C 2.360 178.656 176.300 -0.007 0.000 1.137 143 R CA 1.742 57.820 56.100 -0.035 0.000 0.943 143 R CB -0.233 30.113 30.300 0.078 0.000 0.850 143 R HN 0.261 nan 8.270 nan 0.000 0.433 144 I N 0.282 120.860 120.570 0.013 0.000 2.315 144 I HA -0.138 4.029 4.170 -0.006 0.000 0.248 144 I C 2.470 178.640 176.117 0.089 0.000 1.117 144 I CA 1.074 62.428 61.300 0.090 0.000 1.404 144 I CB -1.696 36.379 38.000 0.123 0.000 1.071 144 I HN 0.134 nan 8.210 nan 0.000 0.419 145 A N 1.127 123.982 122.820 0.058 0.000 1.978 145 A HA -0.261 4.055 4.320 -0.006 0.000 0.220 145 A C 2.477 180.091 177.584 0.051 0.000 1.170 145 A CA 2.068 54.149 52.037 0.072 0.000 0.636 145 A CB -0.604 18.468 19.000 0.121 0.000 0.810 145 A HN 0.500 nan 8.150 nan 0.000 0.448 146 K N -0.143 120.266 120.400 0.014 0.000 2.031 146 K HA -0.056 4.260 4.320 -0.006 0.000 0.205 146 K C 1.844 178.457 176.600 0.023 0.000 1.049 146 K CA 1.373 57.660 56.287 0.000 0.000 0.939 146 K CB -0.358 32.118 32.500 -0.041 0.000 0.717 146 K HN 0.435 nan 8.250 nan 0.000 0.438 147 I N 1.611 122.205 120.570 0.040 0.000 2.118 147 I HA -0.343 3.823 4.170 -0.006 0.000 0.241 147 I C 2.392 178.572 176.117 0.104 0.000 1.070 147 I CA 1.526 62.870 61.300 0.073 0.000 1.327 147 I CB -0.340 37.742 38.000 0.138 0.000 1.034 147 I HN 0.191 nan 8.210 nan 0.000 0.405 148 I N 0.207 120.856 120.570 0.132 0.000 2.248 148 I HA -0.339 3.827 4.170 -0.006 0.000 0.248 148 I C 2.420 178.589 176.117 0.087 0.000 1.107 148 I CA 1.537 62.920 61.300 0.138 0.000 1.373 148 I CB -0.447 37.623 38.000 0.117 0.000 1.055 148 I HN 0.340 nan 8.210 nan 0.000 0.418 149 Q N 0.480 120.316 119.800 0.061 0.000 2.437 149 Q HA -0.136 4.200 4.340 -0.006 0.000 0.210 149 Q C 1.694 177.716 176.000 0.035 0.000 0.972 149 Q CA 0.851 56.679 55.803 0.041 0.000 0.903 149 Q CB 0.075 28.831 28.738 0.031 0.000 0.967 149 Q HN 0.532 nan 8.270 nan 0.000 0.486 150 K N -0.325 120.099 120.400 0.040 0.000 2.354 150 K HA 0.169 4.486 4.320 -0.006 0.000 0.194 150 K C 0.292 176.916 176.600 0.041 0.000 1.045 150 K CA -0.070 56.235 56.287 0.031 0.000 1.026 150 K CB 0.570 33.081 32.500 0.017 0.000 0.866 150 K HN 0.101 nan 8.250 nan 0.000 0.530 151 L N 3.036 124.297 121.223 0.064 0.000 2.467 151 L HA 0.105 4.442 4.340 -0.006 0.000 0.270 151 L C -2.078 174.831 176.870 0.066 0.000 1.205 151 L CA -1.850 53.035 54.840 0.076 0.000 0.828 151 L CB -0.289 41.848 42.059 0.131 0.000 1.101 151 L HN -0.158 nan 8.230 nan 0.000 0.479 152 P HA 0.045 nan 4.420 nan 0.000 0.269 152 P C 0.281 177.623 177.300 0.071 0.000 1.215 152 P CA -0.369 62.767 63.100 0.060 0.000 0.780 152 P CB 0.562 32.298 31.700 0.059 0.000 0.898 153 K N 1.773 122.209 120.400 0.060 0.000 2.044 153 K HA -0.181 4.136 4.320 -0.006 0.000 0.210 153 K C 1.503 178.164 176.600 0.102 0.000 1.049 153 K CA 1.685 58.008 56.287 0.060 0.000 0.927 153 K CB -0.173 32.358 32.500 0.052 0.000 0.713 153 K HN 0.393 nan 8.250 nan 0.000 0.443 154 R N 0.813 121.388 120.500 0.126 0.000 2.343 154 R HA 0.022 4.358 4.340 -0.006 0.000 0.202 154 R C -0.146 176.307 176.300 0.255 0.000 1.023 154 R CA -0.075 56.135 56.100 0.183 0.000 1.084 154 R CB 0.116 30.484 30.300 0.115 0.000 0.956 154 R HN -0.105 nan 8.270 nan 0.000 0.478 155 V N 1.595 121.652 119.914 0.239 0.000 2.370 155 V HA 0.154 4.270 4.120 -0.006 0.000 0.279 155 V C 0.226 176.499 176.094 0.298 0.000 1.029 155 V CA -0.570 61.889 62.300 0.265 0.000 0.870 155 V CB 1.178 33.128 31.823 0.212 0.000 0.984 155 V HN 0.266 nan 8.190 nan 0.000 0.451 156 H N 4.862 124.002 119.070 0.116 0.000 2.525 156 H HA 0.577 5.129 4.556 -0.006 0.000 0.340 156 H C -0.906 174.475 175.328 0.090 0.000 1.168 156 H CA -0.909 55.196 56.048 0.096 0.000 1.247 156 H CB 2.467 32.277 29.762 0.079 0.000 1.568 156 H HN 0.336 nan 8.280 nan 0.000 0.536 157 I N 2.222 122.878 120.570 0.142 0.000 2.447 157 I HA 0.092 4.259 4.170 -0.006 0.000 0.287 157 I C -0.112 176.051 176.117 0.078 0.000 1.023 157 I CA -0.355 60.963 61.300 0.029 0.000 1.083 157 I CB 1.542 39.521 38.000 -0.035 0.000 1.245 157 I HN 0.561 nan 8.210 nan 0.000 0.434 158 N N 5.840 124.594 118.700 0.089 0.000 2.424 158 N HA 0.407 5.143 4.740 -0.006 0.000 0.271 158 N C -1.296 174.310 175.510 0.160 0.000 0.985 158 N CA -0.342 52.788 53.050 0.134 0.000 0.921 158 N CB 2.151 40.722 38.487 0.139 0.000 1.149 158 N HN 0.258 nan 8.380 nan 0.000 0.492 159 V N 4.653 124.680 119.914 0.188 0.000 2.364 159 V HA 0.365 4.481 4.120 -0.006 0.000 0.272 159 V C 0.268 176.508 176.094 0.244 0.000 1.036 159 V CA -0.456 61.983 62.300 0.232 0.000 0.880 159 V CB 0.626 32.586 31.823 0.230 0.000 0.991 159 V HN 0.557 nan 8.190 nan 0.000 0.460 160 R N 3.324 123.975 120.500 0.250 0.000 2.295 160 R HA 0.612 4.949 4.340 -0.006 0.000 0.324 160 R C 0.355 176.706 176.300 0.084 0.000 0.968 160 R CA -0.366 55.815 56.100 0.135 0.000 0.837 160 R CB 1.965 32.310 30.300 0.074 0.000 1.133 160 R HN 0.852 nan 8.270 nan 0.000 0.450 161 G N 2.651 111.407 108.800 -0.073 0.000 2.367 161 G HA2 0.605 4.561 3.960 -0.006 0.000 0.314 161 G HA3 0.605 4.561 3.960 -0.006 0.000 0.314 161 G C -0.914 173.777 174.900 -0.349 0.000 1.130 161 G CA -0.271 44.812 45.100 -0.029 0.000 0.864 161 G HN 0.376 nan 8.290 nan 0.000 0.486 162 F N -0.432 119.572 119.950 0.090 0.000 2.613 162 F HA 0.690 5.214 4.527 -0.004 0.000 0.314 162 F C 0.527 176.314 175.800 -0.022 0.000 1.075 162 F CA -0.763 57.264 58.000 0.046 0.000 0.945 162 F CB 2.862 41.886 39.000 0.040 0.000 1.310 162 F HN 0.672 nan 8.300 nan 0.000 0.467 163 T N -2.469 112.164 114.554 0.133 0.000 2.887 163 T HA 0.568 4.915 4.350 -0.006 0.000 0.292 163 T C -0.870 173.800 174.700 -0.049 0.000 1.087 163 T CA -0.868 61.240 62.100 0.014 0.000 1.009 163 T CB 1.883 70.735 68.868 -0.026 0.000 1.203 163 T HN 0.577 nan 8.240 nan 0.000 0.518 164 D N -0.097 120.260 120.400 -0.071 0.000 2.376 164 D HA 0.195 4.832 4.640 -0.006 0.000 0.268 164 D C 0.462 176.588 176.300 -0.290 0.000 1.252 164 D CA -0.321 53.615 54.000 -0.108 0.000 1.041 164 D CB 0.132 40.910 40.800 -0.036 0.000 1.109 164 D HN 0.676 nan 8.370 nan 0.000 0.552 165 D N -2.175 118.098 120.400 -0.212 0.000 2.424 165 D HA 0.019 4.656 4.640 -0.006 0.000 0.220 165 D C -0.195 176.072 176.300 -0.056 0.000 1.150 165 D CA -0.362 53.479 54.000 -0.264 0.000 0.831 165 D CB -0.997 39.713 40.800 -0.150 0.000 0.981 165 D HN 0.381 nan 8.370 nan 0.000 0.500 166 T N 0.235 114.804 114.554 0.025 0.000 2.817 166 T HA 0.250 4.597 4.350 -0.006 0.000 0.295 166 T C -2.183 172.655 174.700 0.231 0.000 0.958 166 T CA -1.397 60.770 62.100 0.110 0.000 1.157 166 T CB 0.755 69.677 68.868 0.090 0.000 0.898 166 T HN -0.040 nan 8.240 nan 0.000 0.536 167 P HA 0.051 nan 4.420 nan 0.000 0.264 167 P C -0.269 177.072 177.300 0.067 0.000 1.179 167 P CA -0.103 63.065 63.100 0.114 0.000 0.763 167 P CB 0.400 32.140 31.700 0.067 0.000 0.806 168 L N 3.060 124.272 121.223 -0.018 0.000 2.375 168 L HA 0.418 4.755 4.340 -0.006 0.000 0.271 168 L C 1.500 178.370 176.870 -0.000 0.000 1.107 168 L CA -0.073 54.757 54.840 -0.017 0.000 0.806 168 L CB 1.178 43.189 42.059 -0.080 0.000 1.146 168 L HN 0.262 nan 8.230 nan 0.000 0.447 169 V N 1.117 121.039 119.914 0.013 0.000 5.317 169 V HA 0.225 4.341 4.120 -0.006 0.000 0.120 169 V C 1.112 177.207 176.094 0.001 0.000 1.105 169 V CA 0.556 62.860 62.300 0.007 0.000 1.161 169 V CB 0.335 32.167 31.823 0.014 0.000 1.653 169 V HN 0.669 nan 8.190 nan 0.000 0.610 170 K N 1.410 121.813 120.400 0.006 0.000 3.216 170 K HA 0.606 4.923 4.320 -0.006 0.000 0.277 170 K C 0.117 176.712 176.600 -0.009 0.000 1.246 170 K CA 0.709 56.994 56.287 -0.004 0.000 1.227 170 K CB -0.791 31.710 32.500 0.003 0.000 1.487 170 K HN 0.734 nan 8.250 nan 0.000 0.341 171 T N -0.977 113.565 114.554 -0.018 0.000 2.916 171 T HA 0.347 4.694 4.350 -0.006 0.000 0.292 171 T C 1.257 175.875 174.700 -0.137 0.000 1.055 171 T CA -0.523 61.547 62.100 -0.051 0.000 1.009 171 T CB 1.147 70.043 68.868 0.047 0.000 1.118 171 T HN 0.497 nan 8.240 nan 0.000 0.497 172 R N 1.391 121.698 120.500 -0.323 0.000 2.235 172 R HA 0.095 4.431 4.340 -0.006 0.000 0.213 172 R C -0.044 176.003 176.300 -0.421 0.000 1.059 172 R CA 0.537 56.388 56.100 -0.416 0.000 0.997 172 R CB -0.576 29.400 30.300 -0.540 0.000 0.884 172 R HN 0.457 nan 8.270 nan 0.000 0.462 173 F N 1.803 121.736 119.950 -0.029 0.000 2.412 173 F HA 0.243 4.766 4.527 -0.007 0.000 0.348 173 F C 1.181 176.946 175.800 -0.058 0.000 1.102 173 F CA -0.808 57.169 58.000 -0.039 0.000 1.196 173 F CB 1.344 40.316 39.000 -0.046 0.000 1.144 173 F HN -0.281 nan 8.300 nan 0.000 0.541 174 K N 0.541 121.029 120.400 0.146 0.000 2.367 174 K HA 0.108 4.425 4.320 -0.006 0.000 0.194 174 K C -0.039 176.576 176.600 0.026 0.000 1.027 174 K CA 0.085 56.405 56.287 0.055 0.000 1.075 174 K CB 0.416 32.941 32.500 0.043 0.000 0.845 174 K HN 0.581 nan 8.250 nan 0.000 0.529 175 S N -2.051 113.668 115.700 0.032 0.000 2.596 175 S HA 0.268 4.735 4.470 -0.006 0.000 0.270 175 S C 0.132 174.659 174.600 -0.121 0.000 1.155 175 S CA -0.847 57.329 58.200 -0.039 0.000 0.827 175 S CB 0.805 64.056 63.200 0.084 0.000 1.130 175 S HN 0.181 nan 8.310 nan 0.000 0.467 176 H N -0.252 118.775 119.070 -0.072 0.000 2.457 176 H HA 0.096 4.648 4.556 -0.006 0.000 0.294 176 H C 0.984 176.182 175.328 -0.216 0.000 1.064 176 H CA 2.153 58.098 56.048 -0.171 0.000 1.330 176 H CB -0.253 29.380 29.762 -0.215 0.000 1.395 176 H HN 0.655 nan 8.280 nan 0.000 0.541 177 Y N 1.050 121.361 120.300 0.017 0.000 2.145 177 Y HA -0.221 4.326 4.550 -0.004 0.000 0.286 177 Y C 2.377 178.217 175.900 -0.100 0.000 1.145 177 Y CA 1.250 59.320 58.100 -0.051 0.000 1.148 177 Y CB 0.044 38.471 38.460 -0.055 0.000 0.981 177 Y HN 0.286 nan 8.280 nan 0.000 0.507 178 E N -0.216 120.010 120.200 0.045 0.000 2.051 178 E HA -0.227 4.119 4.350 -0.006 0.000 0.192 178 E C 2.037 178.388 176.600 -0.415 0.000 0.991 178 E CA 1.206 57.576 56.400 -0.051 0.000 0.799 178 E CB -0.331 29.428 29.700 0.099 0.000 0.748 178 E HN 0.282 nan 8.360 nan 0.000 0.449 179 L N 1.310 122.104 121.223 -0.714 0.000 1.970 179 L HA -0.163 4.174 4.340 -0.006 0.000 0.212 179 L C 2.267 178.805 176.870 -0.553 0.000 1.071 179 L CA 2.307 56.460 54.840 -1.145 0.000 0.751 179 L CB -0.852 40.772 42.059 -0.725 0.000 0.889 179 L HN 0.047 nan 8.230 nan 0.000 0.432 180 A N -0.648 122.006 122.820 -0.276 0.000 1.978 180 A HA -0.096 4.220 4.320 -0.006 0.000 0.220 180 A C 2.410 179.953 177.584 -0.068 0.000 1.170 180 A CA 1.902 53.850 52.037 -0.150 0.000 0.636 180 A CB -1.143 17.806 19.000 -0.086 0.000 0.810 180 A HN 0.637 nan 8.150 nan 0.000 0.448 181 A N -0.083 122.721 122.820 -0.026 0.000 1.929 181 A HA -0.145 4.171 4.320 -0.006 0.000 0.216 181 A C 1.984 179.637 177.584 0.116 0.000 1.176 181 A CA 1.384 53.509 52.037 0.146 0.000 0.628 181 A CB -0.606 18.503 19.000 0.182 0.000 0.816 181 A HN 0.633 nan 8.150 nan 0.000 0.444 182 N N -0.464 118.212 118.700 -0.041 0.000 2.120 182 N HA -0.144 4.593 4.740 -0.006 0.000 0.188 182 N C 1.983 177.490 175.510 -0.005 0.000 1.024 182 N CA 1.233 54.285 53.050 0.003 0.000 0.852 182 N CB -0.167 38.305 38.487 -0.025 0.000 1.003 182 N HN 0.486 nan 8.380 nan 0.000 0.424 183 R N 0.996 121.413 120.500 -0.139 0.000 2.070 183 R HA -0.050 4.287 4.340 -0.006 0.000 0.233 183 R C 2.399 178.748 176.300 0.081 0.000 1.137 183 R CA 1.427 57.436 56.100 -0.153 0.000 0.945 183 R CB -0.374 29.627 30.300 -0.499 0.000 0.845 183 R HN 0.161 nan 8.270 nan 0.000 0.430 184 A N 0.723 123.611 122.820 0.113 0.000 1.858 184 A HA -0.236 4.080 4.320 -0.006 0.000 0.216 184 A C 2.073 179.714 177.584 0.095 0.000 1.190 184 A CA 1.440 53.595 52.037 0.196 0.000 0.617 184 A CB -0.925 18.248 19.000 0.289 0.000 0.827 184 A HN 0.488 nan 8.150 nan 0.000 0.443 185 Y N 0.570 120.746 120.300 -0.208 0.000 2.151 185 Y HA -0.256 4.291 4.550 -0.005 0.000 0.284 185 Y C 2.453 178.174 175.900 -0.298 0.000 1.166 185 Y CA 2.287 60.011 58.100 -0.627 0.000 1.163 185 Y CB -0.362 37.515 38.460 -0.973 0.000 0.974 185 Y HN 0.267 nan 8.280 nan 0.000 0.511 186 R N -0.843 119.474 120.500 -0.305 0.000 2.090 186 R HA -0.086 4.251 4.340 -0.006 0.000 0.228 186 R C 2.274 178.429 176.300 -0.242 0.000 1.110 186 R CA 1.363 57.274 56.100 -0.314 0.000 0.973 186 R CB -0.493 29.776 30.300 -0.051 0.000 0.869 186 R HN 0.262 nan 8.270 nan 0.000 0.440 187 V N 1.259 121.106 119.914 -0.111 0.000 2.343 187 V HA -0.309 3.807 4.120 -0.006 0.000 0.247 187 V C 2.317 178.306 176.094 -0.176 0.000 1.051 187 V CA 1.925 64.138 62.300 -0.145 0.000 1.036 187 V CB -0.378 31.416 31.823 -0.049 0.000 0.654 187 V HN 0.397 nan 8.190 nan 0.000 0.451 188 M N -0.545 118.954 119.600 -0.169 0.000 2.117 188 M HA -0.221 4.256 4.480 -0.006 0.000 0.262 188 M C 2.312 178.467 176.300 -0.242 0.000 1.065 188 M CA 1.901 57.109 55.300 -0.152 0.000 1.114 188 M CB -0.250 32.286 32.600 -0.108 0.000 1.361 188 M HN 0.171 nan 8.290 nan 0.000 0.408 189 K N -0.471 119.676 120.400 -0.422 0.000 2.103 189 K HA -0.142 4.174 4.320 -0.006 0.000 0.207 189 K C 1.761 178.184 176.600 -0.295 0.000 1.048 189 K CA 1.634 57.686 56.287 -0.391 0.000 0.930 189 K CB -0.281 31.911 32.500 -0.514 0.000 0.716 189 K HN 0.304 nan 8.250 nan 0.000 0.444 190 V N 1.734 121.478 119.914 -0.284 0.000 2.453 190 V HA -0.208 3.909 4.120 -0.006 0.000 0.247 190 V C 2.212 178.158 176.094 -0.247 0.000 1.048 190 V CA 1.345 63.458 62.300 -0.312 0.000 1.049 190 V CB -0.362 31.320 31.823 -0.236 0.000 0.672 190 V HN 0.247 nan 8.190 nan 0.000 0.457 191 L N -0.576 120.574 121.223 -0.122 0.000 2.017 191 L HA -0.191 4.146 4.340 -0.006 0.000 0.208 191 L C 2.364 179.216 176.870 -0.030 0.000 1.073 191 L CA 1.777 56.609 54.840 -0.014 0.000 0.745 191 L CB -0.544 41.509 42.059 -0.010 0.000 0.894 191 L HN 0.235 nan 8.230 nan 0.000 0.432 192 I N -0.617 119.901 120.570 -0.085 0.000 2.226 192 I HA -0.324 3.843 4.170 -0.006 0.000 0.245 192 I C 2.578 178.633 176.117 -0.104 0.000 1.100 192 I CA 1.355 62.609 61.300 -0.075 0.000 1.374 192 I CB -0.296 37.655 38.000 -0.082 0.000 1.057 192 I HN 0.339 nan 8.210 nan 0.000 0.413 193 Q N -0.443 119.231 119.800 -0.209 0.000 2.291 193 Q HA -0.169 4.168 4.340 -0.006 0.000 0.206 193 Q C 1.281 177.119 176.000 -0.271 0.000 0.976 193 Q CA 1.323 56.955 55.803 -0.285 0.000 0.875 193 Q CB -0.032 28.463 28.738 -0.406 0.000 0.927 193 Q HN 0.632 nan 8.270 nan 0.000 0.450 194 Y N -1.103 119.169 120.300 -0.047 0.000 2.493 194 Y HA 0.223 4.770 4.550 -0.005 0.000 0.275 194 Y C 1.178 177.063 175.900 -0.025 0.000 1.183 194 Y CA -0.145 57.934 58.100 -0.035 0.000 1.258 194 Y CB 0.984 39.420 38.460 -0.038 0.000 1.108 194 Y HN 0.171 nan 8.280 nan 0.000 0.521 195 G N 0.387 109.236 108.800 0.083 0.000 2.130 195 G HA2 -0.244 3.712 3.960 -0.006 0.000 0.216 195 G HA3 -0.244 3.712 3.960 -0.006 0.000 0.216 195 G C -0.277 174.647 174.900 0.039 0.000 0.999 195 G CA -0.170 44.960 45.100 0.049 0.000 0.686 195 G HN 0.080 nan 8.290 nan 0.000 0.515 196 V N 1.062 120.999 119.914 0.038 0.000 2.555 196 V HA 0.273 4.389 4.120 -0.006 0.000 0.286 196 V C 1.078 177.175 176.094 0.004 0.000 1.044 196 V CA -0.638 61.676 62.300 0.024 0.000 1.026 196 V CB 1.321 33.160 31.823 0.027 0.000 0.981 196 V HN 0.459 nan 8.190 nan 0.000 0.480 197 N N 7.025 125.723 118.700 -0.004 0.000 2.411 197 N HA 0.053 4.790 4.740 -0.006 0.000 0.265 197 N C -1.551 173.948 175.510 -0.018 0.000 1.266 197 N CA -1.407 51.635 53.050 -0.014 0.000 0.889 197 N CB 1.280 39.751 38.487 -0.027 0.000 1.069 197 N HN 0.309 nan 8.380 nan 0.000 0.476 198 P HA -0.111 nan 4.420 nan 0.000 0.219 198 P C 0.871 178.182 177.300 0.017 0.000 1.146 198 P CA 0.967 64.075 63.100 0.014 0.000 0.808 198 P CB 0.201 31.915 31.700 0.024 0.000 0.779 199 N N -0.516 118.182 118.700 -0.002 0.000 2.272 199 N HA -0.177 4.560 4.740 -0.006 0.000 0.185 199 N C 1.491 176.941 175.510 -0.099 0.000 1.014 199 N CA 1.182 54.230 53.050 -0.002 0.000 0.870 199 N CB -0.328 38.160 38.487 0.002 0.000 0.975 199 N HN 0.210 nan 8.380 nan 0.000 0.433 200 Q N -0.965 118.717 119.800 -0.197 0.000 2.319 200 Q HA 0.213 4.550 4.340 -0.006 0.000 0.202 200 Q C -0.417 175.519 176.000 -0.105 0.000 0.896 200 Q CA 0.047 55.603 55.803 -0.412 0.000 0.942 200 Q CB 0.764 29.312 28.738 -0.317 0.000 1.083 200 Q HN 0.344 nan 8.270 nan 0.000 0.510 201 L N 0.592 121.822 121.223 0.011 0.000 2.334 201 L HA 0.459 4.795 4.340 -0.006 0.000 0.273 201 L C -0.236 176.717 176.870 0.139 0.000 1.013 201 L CA -0.620 54.268 54.840 0.080 0.000 0.816 201 L CB 1.984 44.084 42.059 0.068 0.000 1.278 201 L HN -0.050 nan 8.230 nan 0.000 0.431 202 S N 0.882 116.680 115.700 0.163 0.000 2.579 202 S HA 0.760 5.227 4.470 -0.006 0.000 0.272 202 S C -0.981 173.771 174.600 0.253 0.000 1.141 202 S CA -0.822 57.489 58.200 0.184 0.000 0.843 202 S CB 1.930 65.188 63.200 0.096 0.000 1.122 202 S HN 0.423 nan 8.310 nan 0.000 0.468 203 F N -0.484 119.512 119.950 0.076 0.000 2.546 203 F HA 0.946 5.469 4.527 -0.006 0.000 0.320 203 F C -0.638 175.183 175.800 0.036 0.000 1.076 203 F CA -0.730 57.317 58.000 0.079 0.000 0.928 203 F CB 1.666 40.742 39.000 0.126 0.000 1.189 203 F HN 0.608 nan 8.300 nan 0.000 0.465 204 S N 1.069 116.784 115.700 0.024 0.000 2.569 204 S HA 0.645 5.112 4.470 -0.006 0.000 0.280 204 S C -1.317 173.246 174.600 -0.063 0.000 1.111 204 S CA -0.926 57.188 58.200 -0.144 0.000 0.887 204 S CB 1.708 64.859 63.200 -0.083 0.000 1.095 204 S HN 0.857 nan 8.310 nan 0.000 0.476 205 S N 0.699 116.270 115.700 -0.215 0.000 2.552 205 S HA 0.542 5.009 4.470 -0.006 0.000 0.314 205 S C -1.040 173.397 174.600 -0.272 0.000 1.099 205 S CA -0.480 57.648 58.200 -0.120 0.000 1.070 205 S CB 0.304 63.508 63.200 0.008 0.000 0.998 205 S HN 0.685 nan 8.310 nan 0.000 0.474 206 Y N 3.848 123.999 120.300 -0.249 0.000 2.467 206 Y HA 0.300 4.847 4.550 -0.004 0.000 0.250 206 Y C 1.921 177.728 175.900 -0.155 0.000 1.155 206 Y CA 0.275 58.270 58.100 -0.174 0.000 1.249 206 Y CB 0.200 38.364 38.460 -0.494 0.000 1.146 206 Y HN 1.037 nan 8.280 nan 0.000 0.524 207 G N 1.169 109.870 108.800 -0.165 0.000 2.672 207 G HA2 -0.462 3.494 3.960 -0.006 0.000 0.324 207 G HA3 -0.462 3.494 3.960 -0.006 0.000 0.324 207 G C 1.360 176.136 174.900 -0.206 0.000 1.286 207 G CA 1.086 45.932 45.100 -0.424 0.000 1.004 207 G HN 0.590 nan 8.290 nan 0.000 0.548 208 S N 0.554 116.074 115.700 -0.301 0.000 2.631 208 S HA 0.353 4.819 4.470 -0.006 0.000 0.217 208 S C 1.227 175.790 174.600 -0.062 0.000 0.958 208 S CA 1.187 59.256 58.200 -0.217 0.000 0.920 208 S CB -0.723 62.254 63.200 -0.372 0.000 0.776 208 S HN 1.867 nan 8.310 nan 0.000 0.517 209 T N 0.379 114.941 114.554 0.013 0.000 2.766 209 T HA 0.247 4.593 4.350 -0.006 0.000 0.295 209 T C 0.297 175.120 174.700 0.206 0.000 1.024 209 T CA -0.407 61.765 62.100 0.121 0.000 1.018 209 T CB -0.164 68.824 68.868 0.200 0.000 1.002 209 T HN 0.399 nan 8.240 nan 0.000 0.532 210 N N 0.978 119.769 118.700 0.153 0.000 2.705 210 N HA -0.104 4.633 4.740 -0.006 0.000 0.255 210 N C -2.436 173.069 175.510 -0.009 0.000 1.008 210 N CA 0.452 53.564 53.050 0.103 0.000 0.742 210 N CB -1.111 37.483 38.487 0.178 0.000 0.906 210 N HN 0.654 nan 8.380 nan 0.000 0.541 211 P HA 0.082 nan 4.420 nan 0.000 0.271 211 P C 1.361 178.592 177.300 -0.115 0.000 1.218 211 P CA -0.259 62.794 63.100 -0.079 0.000 0.780 211 P CB 0.509 32.182 31.700 -0.045 0.000 0.901 212 I N -1.266 119.211 120.570 -0.155 0.000 3.419 212 I HA 0.368 4.534 4.170 -0.006 0.000 0.286 212 I C 0.628 176.697 176.117 -0.080 0.000 1.268 212 I CA 0.089 61.313 61.300 -0.128 0.000 1.414 212 I CB -0.060 37.845 38.000 -0.157 0.000 1.074 212 I HN 0.150 nan 8.210 nan 0.000 0.457 213 A N 1.899 124.679 122.820 -0.066 0.000 2.556 213 A HA 0.800 5.117 4.320 -0.006 0.000 0.294 213 A C -2.870 174.692 177.584 -0.036 0.000 1.091 213 A CA -1.408 50.602 52.037 -0.045 0.000 0.704 213 A CB 0.970 19.947 19.000 -0.040 0.000 1.300 213 A HN -0.044 nan 8.150 nan 0.000 0.406 214 P HA 0.211 nan 4.420 nan 0.000 0.275 214 P C -0.780 176.508 177.300 -0.019 0.000 1.228 214 P CA -0.193 62.894 63.100 -0.021 0.000 0.786 214 P CB 0.324 32.015 31.700 -0.016 0.000 0.927 215 N N 1.494 120.182 118.700 -0.020 0.000 3.124 215 N HA 0.065 4.802 4.740 -0.006 0.000 0.284 215 N C -0.119 175.386 175.510 -0.009 0.000 1.209 215 N CA -0.123 52.916 53.050 -0.017 0.000 1.149 215 N CB -0.318 38.154 38.487 -0.025 0.000 1.434 215 N HN 0.403 nan 8.380 nan 0.000 0.529 216 D N -1.036 119.360 120.400 -0.006 0.000 2.563 216 D HA 0.057 4.694 4.640 -0.006 0.000 0.237 216 D C -0.314 175.986 176.300 0.000 0.000 1.282 216 D CA -0.423 53.575 54.000 -0.003 0.000 0.816 216 D CB -0.109 40.689 40.800 -0.004 0.000 1.066 216 D HN 0.203 nan 8.370 nan 0.000 0.501 217 S N -1.379 114.322 115.700 0.001 0.000 2.611 217 S HA 0.224 4.691 4.470 -0.006 0.000 0.270 217 S C 0.229 174.834 174.600 0.007 0.000 1.131 217 S CA -0.824 57.379 58.200 0.004 0.000 0.826 217 S CB 0.955 64.156 63.200 0.002 0.000 1.095 217 S HN -0.049 nan 8.310 nan 0.000 0.461 218 L N 1.635 122.865 121.223 0.011 0.000 1.989 218 L HA 0.069 4.405 4.340 -0.006 0.000 0.211 218 L C 2.344 179.223 176.870 0.015 0.000 1.071 218 L CA 2.422 57.272 54.840 0.016 0.000 0.749 218 L CB -1.431 40.639 42.059 0.018 0.000 0.890 218 L HN 0.941 nan 8.230 nan 0.000 0.431 219 E N -0.096 120.110 120.200 0.010 0.000 2.070 219 E HA -0.244 4.103 4.350 -0.006 0.000 0.197 219 E C 2.096 178.698 176.600 0.004 0.000 1.004 219 E CA 2.105 58.510 56.400 0.007 0.000 0.805 219 E CB -0.352 29.349 29.700 0.002 0.000 0.744 219 E HN 0.640 nan 8.360 nan 0.000 0.451 220 N N -0.312 118.388 118.700 -0.000 0.000 2.142 220 N HA -0.090 4.646 4.740 -0.006 0.000 0.186 220 N C 1.810 177.317 175.510 -0.005 0.000 1.023 220 N CA 0.529 53.575 53.050 -0.007 0.000 0.852 220 N CB 0.030 38.511 38.487 -0.010 0.000 0.998 220 N HN 0.016 nan 8.380 nan 0.000 0.424 221 R N 0.614 121.115 120.500 0.002 0.000 2.083 221 R HA -0.071 4.266 4.340 -0.006 0.000 0.237 221 R C 2.232 178.544 176.300 0.019 0.000 1.137 221 R CA 1.220 57.323 56.100 0.005 0.000 0.951 221 R CB -0.233 30.074 30.300 0.011 0.000 0.851 221 R HN 0.295 nan 8.270 nan 0.000 0.434 222 M N 0.568 120.184 119.600 0.028 0.000 2.106 222 M HA -0.206 4.270 4.480 -0.006 0.000 0.259 222 M C 1.832 178.159 176.300 0.046 0.000 1.068 222 M CA 1.548 56.875 55.300 0.046 0.000 1.100 222 M CB -0.070 32.556 32.600 0.043 0.000 1.351 222 M HN -0.074 nan 8.290 nan 0.000 0.404 223 K N 0.177 120.589 120.400 0.020 0.000 2.147 223 K HA -0.074 4.243 4.320 -0.006 0.000 0.205 223 K C 1.378 177.978 176.600 0.001 0.000 1.049 223 K CA 1.099 57.389 56.287 0.005 0.000 0.936 223 K CB -0.867 31.622 32.500 -0.019 0.000 0.722 223 K HN 0.408 nan 8.250 nan 0.000 0.446 224 N N 1.156 119.856 118.700 0.000 0.000 2.409 224 N HA -0.063 4.673 4.740 -0.006 0.000 0.179 224 N C -0.012 175.533 175.510 0.058 0.000 1.032 224 N CA 0.286 53.329 53.050 -0.011 0.000 0.898 224 N CB -0.120 38.353 38.487 -0.024 0.000 0.971 224 N HN 0.149 nan 8.380 nan 0.000 0.441 225 N N 2.692 121.449 118.700 0.095 0.000 2.549 225 N HA 0.008 4.744 4.740 -0.006 0.000 0.267 225 N C 0.059 175.737 175.510 0.279 0.000 1.182 225 N CA 0.297 53.442 53.050 0.158 0.000 1.019 225 N CB 0.337 38.916 38.487 0.153 0.000 1.380 225 N HN 0.299 nan 8.380 nan 0.000 0.505 226 R N -0.309 120.380 120.500 0.316 0.000 2.716 226 R HA 0.438 4.775 4.340 -0.006 0.000 0.271 226 R C -2.059 174.558 176.300 0.528 0.000 1.028 226 R CA -0.657 55.693 56.100 0.417 0.000 0.883 226 R CB 0.476 30.904 30.300 0.214 0.000 1.250 226 R HN -0.099 nan 8.270 nan 0.000 0.465 227 V N 1.503 121.765 119.914 0.580 0.000 2.495 227 V HA 0.463 4.579 4.120 -0.006 0.000 0.298 227 V C -0.154 176.201 176.094 0.434 0.000 1.031 227 V CA -0.655 61.996 62.300 0.585 0.000 0.871 227 V CB 1.721 33.947 31.823 0.671 0.000 0.988 227 V HN 0.722 nan 8.190 nan 0.000 0.432 228 E N 4.038 124.512 120.200 0.457 0.000 2.207 228 E HA 0.546 4.893 4.350 -0.006 0.000 0.270 228 E C -1.170 175.619 176.600 0.316 0.000 0.927 228 E CA -0.829 55.763 56.400 0.320 0.000 0.799 228 E CB 2.248 32.209 29.700 0.436 0.000 1.172 228 E HN 0.393 nan 8.360 nan 0.000 0.404 229 I N 2.978 123.620 120.570 0.120 0.000 2.321 229 I HA 0.271 4.438 4.170 -0.006 0.000 0.291 229 I C -0.584 175.463 176.117 -0.117 0.000 0.998 229 I CA -0.297 60.991 61.300 -0.019 0.000 1.227 229 I CB -0.109 37.766 38.000 -0.207 0.000 1.368 229 I HN 0.414 nan 8.210 nan 0.000 0.466 230 F N 6.088 125.913 119.950 -0.209 0.000 2.443 230 F HA 0.502 5.026 4.527 -0.005 0.000 0.335 230 F C -0.004 175.639 175.800 -0.262 0.000 1.104 230 F CA -0.496 57.431 58.000 -0.122 0.000 1.013 230 F CB 1.307 40.319 39.000 0.020 0.000 1.136 230 F HN 0.171 nan 8.300 nan 0.000 0.470 231 F N 1.315 121.338 119.950 0.122 0.000 2.422 231 F HA 0.496 5.020 4.527 -0.005 0.000 0.333 231 F C 0.323 176.207 175.800 0.141 0.000 1.095 231 F CA -0.713 57.355 58.000 0.114 0.000 1.038 231 F CB 1.799 40.827 39.000 0.046 0.000 1.156 231 F HN 0.277 nan 8.300 nan 0.000 0.483 232 S N 1.979 117.865 115.700 0.310 0.000 2.552 232 S HA 0.705 5.171 4.470 -0.006 0.000 0.314 232 S C -0.805 173.911 174.600 0.193 0.000 1.099 232 S CA -0.234 58.098 58.200 0.220 0.000 1.070 232 S CB 1.246 64.554 63.200 0.179 0.000 0.998 232 S HN 0.809 nan 8.310 nan 0.000 0.474 233 T N 3.031 117.670 114.554 0.142 0.000 3.047 233 T HA 0.383 4.730 4.350 -0.006 0.000 0.340 233 T C -1.483 173.261 174.700 0.074 0.000 1.421 233 T CA -0.670 61.499 62.100 0.114 0.000 1.090 233 T CB 1.168 70.104 68.868 0.113 0.000 1.292 233 T HN 0.805 nan 8.240 nan 0.000 0.480 234 D N 2.674 123.110 120.400 0.060 0.000 2.414 234 D HA 0.492 5.129 4.640 -0.006 0.000 0.251 234 D C 1.539 177.858 176.300 0.033 0.000 1.252 234 D CA 0.062 54.087 54.000 0.042 0.000 0.999 234 D CB 0.423 41.244 40.800 0.036 0.000 1.093 234 D HN 0.582 nan 8.370 nan 0.000 0.515 235 A N 0.321 123.155 122.820 0.023 0.000 1.969 235 A HA -0.176 4.141 4.320 -0.006 0.000 0.218 235 A C 1.860 179.452 177.584 0.013 0.000 1.169 235 A CA 1.016 53.062 52.037 0.014 0.000 0.635 235 A CB -0.624 18.381 19.000 0.009 0.000 0.810 235 A HN 0.615 nan 8.150 nan 0.000 0.445 236 N N 0.371 119.082 118.700 0.019 0.000 2.207 236 N HA -0.109 4.627 4.740 -0.006 0.000 0.182 236 N C 0.761 176.285 175.510 0.023 0.000 1.020 236 N CA 1.480 54.541 53.050 0.019 0.000 0.858 236 N CB -0.404 38.094 38.487 0.019 0.000 0.991 236 N HN 0.363 nan 8.380 nan 0.000 0.427 237 D N 1.491 121.909 120.400 0.030 0.000 2.264 237 D HA -0.072 4.564 4.640 -0.006 0.000 0.208 237 D C 2.037 178.353 176.300 0.027 0.000 0.966 237 D CA 0.086 54.107 54.000 0.035 0.000 0.864 237 D CB -0.283 40.547 40.800 0.051 0.000 0.933 237 D HN 0.169 nan 8.370 nan 0.000 0.499 238 L N 0.687 121.922 121.223 0.019 0.000 2.043 238 L HA -0.268 4.068 4.340 -0.006 0.000 0.212 238 L C 2.018 178.894 176.870 0.009 0.000 1.075 238 L CA 1.364 56.203 54.840 -0.002 0.000 0.752 238 L CB -0.188 41.863 42.059 -0.014 0.000 0.891 238 L HN -0.053 nan 8.230 nan 0.000 0.432 239 S N -0.404 115.312 115.700 0.026 0.000 2.383 239 S HA -0.203 4.264 4.470 -0.006 0.000 0.229 239 S C 1.823 176.461 174.600 0.063 0.000 1.030 239 S CA 1.580 59.816 58.200 0.061 0.000 1.002 239 S CB -0.251 62.975 63.200 0.044 0.000 0.829 239 S HN 0.487 nan 8.310 nan 0.000 0.467 240 K N 0.830 121.250 120.400 0.033 0.000 2.116 240 K HA 0.178 4.494 4.320 -0.006 0.000 0.203 240 K C 1.985 178.588 176.600 0.006 0.000 1.052 240 K CA 0.756 57.054 56.287 0.018 0.000 0.952 240 K CB -0.277 32.234 32.500 0.019 0.000 0.729 240 K HN 0.334 nan 8.250 nan 0.000 0.446 241 I N 0.862 121.428 120.570 -0.006 0.000 2.264 241 I HA -0.320 3.847 4.170 -0.006 0.000 0.248 241 I C 2.665 178.757 176.117 -0.043 0.000 1.111 241 I CA 1.395 62.658 61.300 -0.062 0.000 1.382 241 I CB -0.539 37.360 38.000 -0.170 0.000 1.060 241 I HN 0.346 nan 8.210 nan 0.000 0.418 242 H N 0.831 119.839 119.070 -0.104 0.000 2.326 242 H HA -0.121 4.431 4.556 -0.006 0.000 0.301 242 H C 2.411 177.709 175.328 -0.050 0.000 1.081 242 H CA 1.690 57.683 56.048 -0.091 0.000 1.334 242 H CB 0.391 30.109 29.762 -0.073 0.000 1.385 242 H HN 0.220 nan 8.280 nan 0.000 0.504 243 S N 0.661 116.274 115.700 -0.145 0.000 2.368 243 S HA -0.098 4.368 4.470 -0.006 0.000 0.224 243 S C 2.306 176.837 174.600 -0.114 0.000 1.029 243 S CA 1.011 59.105 58.200 -0.177 0.000 0.988 243 S CB -0.160 62.987 63.200 -0.089 0.000 0.838 243 S HN 0.342 nan 8.310 nan 0.000 0.462 244 I N 1.507 122.039 120.570 -0.064 0.000 2.163 244 I HA -0.228 3.939 4.170 -0.006 0.000 0.243 244 I C 2.133 178.236 176.117 -0.023 0.000 1.085 244 I CA 1.214 62.491 61.300 -0.039 0.000 1.347 244 I CB -0.379 37.612 38.000 -0.015 0.000 1.044 244 I HN 0.246 nan 8.210 nan 0.000 0.408 245 L N -0.002 121.222 121.223 0.002 0.000 1.976 245 L HA -0.267 4.070 4.340 -0.006 0.000 0.209 245 L C 2.239 179.187 176.870 0.131 0.000 1.071 245 L CA 1.729 56.648 54.840 0.132 0.000 0.746 245 L CB -0.714 41.397 42.059 0.086 0.000 0.890 245 L HN 0.211 nan 8.230 nan 0.000 0.432 246 D N 0.182 120.557 120.400 -0.041 0.000 2.133 246 D HA -0.231 4.405 4.640 -0.006 0.000 0.195 246 D C 1.904 178.185 176.300 -0.032 0.000 0.997 246 D CA 1.460 55.417 54.000 -0.072 0.000 0.840 246 D CB -0.087 40.552 40.800 -0.267 0.000 0.947 246 D HN 0.334 nan 8.370 nan 0.000 0.452 247 N N 0.201 118.863 118.700 -0.064 0.000 2.446 247 N HA -0.142 4.595 4.740 -0.006 0.000 0.179 247 N C 1.490 176.949 175.510 -0.085 0.000 1.054 247 N CA 0.807 53.819 53.050 -0.063 0.000 0.905 247 N CB 0.109 38.556 38.487 -0.068 0.000 0.973 247 N HN 0.141 nan 8.380 nan 0.000 0.448 248 E N 0.047 120.176 120.200 -0.117 0.000 2.140 248 E HA 0.073 4.420 4.350 -0.006 0.000 0.191 248 E C 0.332 176.674 176.600 -0.431 0.000 0.973 248 E CA 0.816 57.038 56.400 -0.297 0.000 0.829 248 E CB -0.287 29.170 29.700 -0.404 0.000 0.781 248 E HN 0.337 nan 8.360 nan 0.000 0.466 249 F N 0.490 120.434 119.950 -0.009 0.000 2.641 249 F HA 0.415 4.939 4.527 -0.006 0.000 0.302 249 F C 0.047 175.839 175.800 -0.013 0.000 1.098 249 F CA -0.267 57.735 58.000 0.002 0.000 1.318 249 F CB 0.373 39.382 39.000 0.014 0.000 1.035 249 F HN -0.164 nan 8.300 nan 0.000 0.551 250 N N 0.254 119.002 118.700 0.080 0.000 2.331 250 N HA 0.269 5.006 4.740 -0.006 0.000 0.280 250 N C -2.681 172.826 175.510 -0.004 0.000 1.155 250 N CA -1.166 51.906 53.050 0.037 0.000 0.822 250 N CB 2.323 40.827 38.487 0.029 0.000 1.619 250 N HN -0.256 nan 8.380 nan 0.000 0.476 251 P HA 0.000 nan 4.420 nan 0.000 0.216 251 P CA 0.000 63.089 63.100 -0.018 0.000 0.800 251 P CB 0.000 31.693 31.700 -0.012 0.000 0.726