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 3cyq_1_M 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 3.960 3.960 -0.000 0.000 0.244 119 G C 0.000 174.806 174.900 -0.157 0.000 0.946 119 G CA 0.000 45.051 45.100 -0.082 0.000 0.502 120 I N 3.095 123.555 120.570 -0.183 0.000 2.352 120 I HA 0.356 4.525 4.170 -0.000 0.000 0.290 120 I C -0.711 175.299 176.117 -0.178 0.000 1.036 120 I CA -0.406 60.724 61.300 -0.283 0.000 1.336 120 I CB 1.315 39.156 38.000 -0.265 0.000 1.407 120 I HN 0.116 nan 8.210 nan 0.000 0.497 121 D N 8.345 128.662 120.400 -0.139 0.000 2.264 121 D HA 0.305 4.945 4.640 -0.000 0.000 0.249 121 D C -2.076 174.168 176.300 -0.093 0.000 1.070 121 D CA -1.099 52.849 54.000 -0.087 0.000 0.912 121 D CB 0.878 41.622 40.800 -0.094 0.000 1.193 121 D HN 0.250 nan 8.370 nan 0.000 0.427 122 P HA 0.073 nan 4.420 nan 0.000 0.271 122 P C -0.459 176.737 177.300 -0.172 0.000 1.244 122 P CA -0.222 62.755 63.100 -0.205 0.000 0.793 122 P CB 0.330 32.010 31.700 -0.033 0.000 0.984 123 F N -0.409 119.603 119.950 0.105 0.000 2.404 123 F HA 0.199 4.726 4.527 -0.000 0.000 0.359 123 F C 1.164 176.979 175.800 0.025 0.000 1.134 123 F CA 0.041 58.062 58.000 0.035 0.000 1.160 123 F CB -0.529 38.439 39.000 -0.053 0.000 1.186 123 F HN -0.034 nan 8.300 nan 0.000 0.526 124 T N 4.447 119.079 114.554 0.130 0.000 2.806 124 T HA 0.416 4.766 4.350 -0.000 0.000 0.290 124 T C -0.130 174.578 174.700 0.012 0.000 0.966 124 T CA -0.302 61.882 62.100 0.139 0.000 1.060 124 T CB 0.343 69.270 68.868 0.097 0.000 0.927 124 T HN 0.139 nan 8.240 nan 0.000 0.485 125 F N 1.288 121.312 119.950 0.122 0.000 2.370 125 F HA 0.278 4.804 4.527 -0.000 0.000 0.324 125 F C 1.935 177.783 175.800 0.080 0.000 1.116 125 F CA -0.681 57.379 58.000 0.100 0.000 1.123 125 F CB 0.801 39.854 39.000 0.089 0.000 1.238 125 F HN 0.529 nan 8.300 nan 0.000 0.536 126 E N 0.887 121.230 120.200 0.238 0.000 2.106 126 E HA -0.107 4.243 4.350 -0.000 0.000 0.192 126 E C -0.108 176.570 176.600 0.130 0.000 0.984 126 E CA 0.978 57.462 56.400 0.139 0.000 0.806 126 E CB -0.209 29.561 29.700 0.117 0.000 0.750 126 E HN 0.709 nan 8.360 nan 0.000 0.458 127 N N -2.818 115.975 118.700 0.155 0.000 3.020 127 N HA 0.271 5.010 4.740 -0.000 0.000 0.248 127 N C 0.670 176.254 175.510 0.122 0.000 1.480 127 N CA 0.154 53.275 53.050 0.119 0.000 0.874 127 N CB 1.014 39.559 38.487 0.097 0.000 1.433 127 N HN -0.156 nan 8.380 nan 0.000 0.530 128 A N 0.294 123.172 122.820 0.098 0.000 1.971 128 A HA -0.240 4.079 4.320 -0.000 0.000 0.222 128 A C 1.752 179.384 177.584 0.079 0.000 1.182 128 A CA 3.157 55.249 52.037 0.091 0.000 0.649 128 A CB -1.257 17.796 19.000 0.088 0.000 0.818 128 A HN 0.884 nan 8.150 nan 0.000 0.458 129 T N -4.287 110.322 114.554 0.092 0.000 3.040 129 T HA 0.367 4.717 4.350 -0.000 0.000 0.266 129 T C 0.530 175.323 174.700 0.155 0.000 1.005 129 T CA 0.573 62.740 62.100 0.110 0.000 0.906 129 T CB -0.124 68.823 68.868 0.132 0.000 1.082 129 T HN 0.360 nan 8.240 nan 0.000 0.531 130 S N 2.552 118.334 115.700 0.138 0.000 2.499 130 S HA 0.348 4.817 4.470 -0.000 0.000 0.279 130 S C 0.377 175.067 174.600 0.150 0.000 1.219 130 S CA -0.536 57.773 58.200 0.183 0.000 1.062 130 S CB 0.664 63.983 63.200 0.199 0.000 0.978 130 S HN 0.459 nan 8.310 nan 0.000 0.489 131 D N 3.311 123.813 120.400 0.169 0.000 2.402 131 D HA 0.253 4.893 4.640 -0.000 0.000 0.216 131 D C 0.572 177.080 176.300 0.348 0.000 1.128 131 D CA -0.314 53.728 54.000 0.070 0.000 0.833 131 D CB -0.163 40.645 40.800 0.014 0.000 0.971 131 D HN 0.511 nan 8.370 nan 0.000 0.503 132 A N 0.693 123.718 122.820 0.342 0.000 2.445 132 A HA 0.472 4.792 4.320 -0.000 0.000 0.242 132 A C 0.172 177.885 177.584 0.215 0.000 1.075 132 A CA -0.184 51.996 52.037 0.239 0.000 0.777 132 A CB 0.181 19.274 19.000 0.156 0.000 1.013 132 A HN 0.346 nan 8.150 nan 0.000 0.493 133 I N 2.746 123.371 120.570 0.092 0.000 2.437 133 I HA 0.168 4.338 4.170 -0.000 0.000 0.279 133 I C -0.411 175.698 176.117 -0.014 0.000 1.028 133 I CA -0.587 60.701 61.300 -0.020 0.000 1.142 133 I CB 1.086 39.064 38.000 -0.036 0.000 1.266 133 I HN 0.861 nan 8.210 nan 0.000 0.461 134 N N 4.101 122.789 118.700 -0.020 0.000 2.476 134 N HA 0.262 5.002 4.740 -0.000 0.000 0.287 134 N C 0.571 176.086 175.510 0.008 0.000 1.262 134 N CA -0.794 52.257 53.050 0.002 0.000 0.980 134 N CB 0.527 39.021 38.487 0.011 0.000 1.163 134 N HN 0.381 nan 8.380 nan 0.000 0.592 135 Q N -0.814 118.998 119.800 0.020 0.000 2.124 135 Q HA -0.133 4.207 4.340 -0.000 0.000 0.202 135 Q C 0.559 176.588 176.000 0.049 0.000 0.977 135 Q CA 1.363 57.187 55.803 0.034 0.000 0.850 135 Q CB -0.090 28.667 28.738 0.031 0.000 0.901 135 Q HN 0.562 nan 8.270 nan 0.000 0.429 136 D N 0.016 120.442 120.400 0.043 0.000 2.144 136 D HA -0.165 4.474 4.640 -0.000 0.000 0.200 136 D C 1.714 178.079 176.300 0.109 0.000 0.978 136 D CA 0.964 55.001 54.000 0.062 0.000 0.833 136 D CB -0.080 40.745 40.800 0.040 0.000 0.961 136 D HN 0.293 nan 8.370 nan 0.000 0.470 137 M N -0.102 119.543 119.600 0.075 0.000 2.175 137 M HA -0.129 4.351 4.480 -0.000 0.000 0.264 137 M C 1.937 178.281 176.300 0.074 0.000 1.063 137 M CA 0.899 56.251 55.300 0.086 0.000 1.119 137 M CB 0.103 32.661 32.600 -0.071 0.000 1.377 137 M HN -0.097 nan 8.290 nan 0.000 0.415 138 M N 0.161 119.797 119.600 0.060 0.000 2.080 138 M HA -0.205 4.274 4.480 -0.000 0.000 0.260 138 M C 2.139 178.553 176.300 0.190 0.000 1.068 138 M CA 1.726 57.098 55.300 0.120 0.000 1.109 138 M CB -1.381 31.289 32.600 0.117 0.000 1.342 138 M HN 0.349 nan 8.290 nan 0.000 0.405 139 L N -1.405 119.909 121.223 0.151 0.000 2.079 139 L HA -0.262 4.078 4.340 -0.000 0.000 0.210 139 L C 2.597 179.591 176.870 0.206 0.000 1.081 139 L CA 1.222 56.138 54.840 0.126 0.000 0.752 139 L CB -0.763 41.355 42.059 0.098 0.000 0.896 139 L HN 0.207 nan 8.230 nan 0.000 0.433 140 Y N 0.426 120.799 120.300 0.121 0.000 2.220 140 Y HA -0.129 4.421 4.550 -0.001 0.000 0.291 140 Y C 2.325 178.402 175.900 0.296 0.000 1.129 140 Y CA 0.950 59.185 58.100 0.225 0.000 1.161 140 Y CB -0.295 38.335 38.460 0.283 0.000 0.997 140 Y HN 0.031 nan 8.280 nan 0.000 0.522 141 I N 0.261 120.924 120.570 0.156 0.000 2.286 141 I HA -0.296 3.874 4.170 -0.000 0.000 0.248 141 I C 2.498 178.657 176.117 0.071 0.000 1.115 141 I CA 1.838 63.122 61.300 -0.026 0.000 1.392 141 I CB -0.391 37.484 38.000 -0.209 0.000 1.065 141 I HN 0.267 nan 8.210 nan 0.000 0.418 142 E N 1.346 121.537 120.200 -0.016 0.000 2.077 142 E HA -0.233 4.116 4.350 -0.000 0.000 0.193 142 E C 2.377 178.848 176.600 -0.214 0.000 0.989 142 E CA 1.117 57.223 56.400 -0.491 0.000 0.800 142 E CB 0.064 29.259 29.700 -0.843 0.000 0.746 142 E HN 0.390 nan 8.360 nan 0.000 0.452 143 R N 0.124 120.620 120.500 -0.005 0.000 2.081 143 R HA -0.112 4.228 4.340 -0.000 0.000 0.235 143 R C 2.418 178.798 176.300 0.133 0.000 1.131 143 R CA 1.302 57.444 56.100 0.071 0.000 0.960 143 R CB -0.221 30.221 30.300 0.238 0.000 0.856 143 R HN 0.298 nan 8.270 nan 0.000 0.436 144 I N 0.763 121.458 120.570 0.207 0.000 2.286 144 I HA -0.191 3.979 4.170 -0.000 0.000 0.248 144 I C 2.480 178.681 176.117 0.140 0.000 1.115 144 I CA 1.187 62.614 61.300 0.212 0.000 1.392 144 I CB -1.304 36.810 38.000 0.190 0.000 1.065 144 I HN 0.155 nan 8.210 nan 0.000 0.418 145 A N 0.931 123.802 122.820 0.084 0.000 1.902 145 A HA -0.212 4.107 4.320 -0.000 0.000 0.217 145 A C 2.364 179.976 177.584 0.047 0.000 1.181 145 A CA 1.457 53.538 52.037 0.073 0.000 0.623 145 A CB -0.451 18.606 19.000 0.095 0.000 0.818 145 A HN 0.344 nan 8.150 nan 0.000 0.443 146 K N -0.586 119.815 120.400 0.001 0.000 2.032 146 K HA -0.108 4.212 4.320 -0.000 0.000 0.209 146 K C 1.815 178.427 176.600 0.021 0.000 1.048 146 K CA 1.629 57.910 56.287 -0.011 0.000 0.927 146 K CB -0.416 32.051 32.500 -0.055 0.000 0.712 146 K HN 0.512 nan 8.250 nan 0.000 0.441 147 I N 1.084 121.686 120.570 0.052 0.000 2.179 147 I HA -0.290 3.880 4.170 -0.000 0.000 0.242 147 I C 2.225 178.413 176.117 0.117 0.000 1.088 147 I CA 1.301 62.653 61.300 0.087 0.000 1.357 147 I CB -0.223 37.877 38.000 0.166 0.000 1.051 147 I HN 0.099 nan 8.210 nan 0.000 0.409 148 I N 0.062 120.717 120.570 0.142 0.000 2.208 148 I HA -0.333 3.837 4.170 -0.000 0.000 0.245 148 I C 2.406 178.583 176.117 0.099 0.000 1.097 148 I CA 1.505 62.894 61.300 0.149 0.000 1.363 148 I CB -0.370 37.709 38.000 0.133 0.000 1.051 148 I HN 0.302 nan 8.210 nan 0.000 0.413 149 Q N 0.430 120.272 119.800 0.070 0.000 2.364 149 Q HA -0.155 4.184 4.340 -0.000 0.000 0.207 149 Q C 1.820 177.845 176.000 0.042 0.000 0.970 149 Q CA 0.892 56.725 55.803 0.049 0.000 0.888 149 Q CB 0.039 28.799 28.738 0.037 0.000 0.951 149 Q HN 0.473 nan 8.270 nan 0.000 0.469 150 K N -0.069 120.356 120.400 0.042 0.000 2.418 150 K HA 0.071 4.391 4.320 -0.000 0.000 0.195 150 K C 0.267 176.892 176.600 0.041 0.000 1.035 150 K CA 0.133 56.439 56.287 0.032 0.000 1.003 150 K CB 0.255 32.766 32.500 0.018 0.000 0.793 150 K HN 0.134 nan 8.250 nan 0.000 0.494 151 L N 2.226 123.487 121.223 0.064 0.000 2.436 151 L HA 0.180 4.520 4.340 -0.000 0.000 0.265 151 L C -2.085 174.827 176.870 0.069 0.000 1.168 151 L CA -2.265 52.619 54.840 0.074 0.000 0.815 151 L CB -0.022 42.109 42.059 0.120 0.000 1.109 151 L HN -0.175 nan 8.230 nan 0.000 0.462 152 P HA 0.015 nan 4.420 nan 0.000 0.266 152 P C -0.090 177.264 177.300 0.090 0.000 1.195 152 P CA 0.012 63.152 63.100 0.066 0.000 0.768 152 P CB 0.476 32.212 31.700 0.060 0.000 0.838 153 K N 1.747 122.197 120.400 0.083 0.000 2.439 153 K HA -0.055 4.265 4.320 -0.000 0.000 0.197 153 K C 1.503 178.198 176.600 0.158 0.000 1.041 153 K CA 0.828 57.174 56.287 0.098 0.000 0.970 153 K CB 0.003 32.547 32.500 0.072 0.000 0.773 153 K HN 0.332 nan 8.250 nan 0.000 0.479 154 R N 0.310 120.896 120.500 0.144 0.000 2.275 154 R HA 0.040 4.380 4.340 -0.000 0.000 0.199 154 R C 0.141 176.565 176.300 0.208 0.000 0.989 154 R CA 0.106 56.299 56.100 0.154 0.000 1.016 154 R CB 0.336 30.684 30.300 0.080 0.000 0.918 154 R HN -0.103 nan 8.270 nan 0.000 0.473 155 V N 2.153 122.201 119.914 0.224 0.000 2.455 155 V HA 0.050 4.169 4.120 -0.000 0.000 0.273 155 V C 0.318 176.643 176.094 0.385 0.000 1.045 155 V CA -0.000 62.457 62.300 0.261 0.000 0.976 155 V CB 0.556 32.513 31.823 0.224 0.000 0.993 155 V HN 0.254 nan 8.190 nan 0.000 0.475 156 H N 4.706 123.853 119.070 0.129 0.000 2.567 156 H HA 0.587 5.143 4.556 -0.001 0.000 0.345 156 H C -0.857 174.542 175.328 0.118 0.000 1.169 156 H CA -1.092 55.024 56.048 0.112 0.000 1.227 156 H CB 2.350 32.165 29.762 0.088 0.000 1.607 156 H HN 0.355 nan 8.280 nan 0.000 0.534 157 I N 2.096 122.769 120.570 0.171 0.000 2.466 157 I HA 0.100 4.270 4.170 -0.000 0.000 0.289 157 I C -0.134 176.034 176.117 0.085 0.000 1.026 157 I CA -0.402 60.935 61.300 0.062 0.000 1.078 157 I CB 1.523 39.523 38.000 -0.000 0.000 1.249 157 I HN 0.592 nan 8.210 nan 0.000 0.429 158 N N 5.973 124.725 118.700 0.086 0.000 2.446 158 N HA 0.390 5.130 4.740 -0.000 0.000 0.265 158 N C -1.318 174.263 175.510 0.119 0.000 0.975 158 N CA -0.319 52.798 53.050 0.111 0.000 0.928 158 N CB 2.085 40.637 38.487 0.108 0.000 1.160 158 N HN 0.262 nan 8.380 nan 0.000 0.495 159 V N 4.514 124.516 119.914 0.146 0.000 2.385 159 V HA 0.386 4.505 4.120 -0.000 0.000 0.269 159 V C 0.397 176.591 176.094 0.166 0.000 1.043 159 V CA -0.389 62.015 62.300 0.173 0.000 0.906 159 V CB 0.511 32.438 31.823 0.174 0.000 0.995 159 V HN 0.535 nan 8.190 nan 0.000 0.467 160 R N 3.140 123.712 120.500 0.120 0.000 2.437 160 R HA 0.657 4.997 4.340 -0.000 0.000 0.310 160 R C 0.200 176.396 176.300 -0.174 0.000 0.955 160 R CA -0.458 55.597 56.100 -0.075 0.000 0.851 160 R CB 2.231 32.365 30.300 -0.278 0.000 1.161 160 R HN 0.863 nan 8.270 nan 0.000 0.446 161 G N 2.534 111.162 108.800 -0.286 0.000 2.388 161 G HA2 0.644 4.604 3.960 -0.000 0.000 0.330 161 G HA3 0.644 4.604 3.960 -0.000 0.000 0.330 161 G C -1.048 173.535 174.900 -0.528 0.000 1.142 161 G CA -0.261 44.696 45.100 -0.237 0.000 0.908 161 G HN 0.336 nan 8.290 nan 0.000 0.473 162 F N -0.139 119.825 119.950 0.024 0.000 2.613 162 F HA 0.710 5.237 4.527 -0.000 0.000 0.314 162 F C 0.578 176.352 175.800 -0.044 0.000 1.075 162 F CA -0.680 57.319 58.000 -0.002 0.000 0.945 162 F CB 2.847 41.849 39.000 0.004 0.000 1.310 162 F HN 0.655 nan 8.300 nan 0.000 0.467 163 T N -2.508 112.129 114.554 0.137 0.000 2.907 163 T HA 0.573 4.922 4.350 -0.000 0.000 0.290 163 T C -0.817 173.896 174.700 0.021 0.000 1.066 163 T CA -0.965 61.175 62.100 0.067 0.000 1.012 163 T CB 1.820 70.739 68.868 0.084 0.000 1.184 163 T HN 0.530 nan 8.240 nan 0.000 0.522 164 D N -0.020 120.391 120.400 0.018 0.000 2.356 164 D HA 0.169 4.809 4.640 -0.000 0.000 0.258 164 D C 0.448 176.646 176.300 -0.171 0.000 1.279 164 D CA -0.299 53.681 54.000 -0.034 0.000 1.016 164 D CB 0.104 40.912 40.800 0.014 0.000 1.107 164 D HN 0.685 nan 8.370 nan 0.000 0.544 165 D N -2.465 117.839 120.400 -0.161 0.000 2.463 165 D HA 0.046 4.686 4.640 -0.000 0.000 0.224 165 D C -0.359 175.929 176.300 -0.020 0.000 1.174 165 D CA -0.473 53.376 54.000 -0.252 0.000 0.829 165 D CB -0.924 39.770 40.800 -0.177 0.000 0.993 165 D HN 0.208 nan 8.370 nan 0.000 0.497 166 T N 2.858 117.468 114.554 0.093 0.000 2.908 166 T HA 0.137 4.487 4.350 -0.000 0.000 0.301 166 T C -2.314 172.520 174.700 0.224 0.000 1.019 166 T CA -0.530 61.653 62.100 0.137 0.000 1.152 166 T CB 0.713 69.654 68.868 0.121 0.000 0.966 166 T HN 0.128 nan 8.240 nan 0.000 0.540 167 P HA 0.078 nan 4.420 nan 0.000 0.264 167 P C -0.214 177.124 177.300 0.064 0.000 1.183 167 P CA -0.177 62.993 63.100 0.117 0.000 0.763 167 P CB 0.324 32.067 31.700 0.072 0.000 0.807 168 L N 3.409 124.624 121.223 -0.013 0.000 2.456 168 L HA 0.215 4.555 4.340 -0.000 0.000 0.277 168 L C 0.480 177.348 176.870 -0.002 0.000 1.124 168 L CA 0.041 54.846 54.840 -0.058 0.000 0.880 168 L CB 0.232 42.203 42.059 -0.147 0.000 1.192 168 L HN 0.177 nan 8.230 nan 0.000 0.463 169 V N 4.191 124.116 119.914 0.019 0.000 2.769 169 V HA 0.576 4.695 4.120 -0.000 0.000 0.312 169 V C 0.462 176.571 176.094 0.025 0.000 1.061 169 V CA -0.142 62.172 62.300 0.023 0.000 0.931 169 V CB 1.584 33.423 31.823 0.028 0.000 1.010 169 V HN 0.794 nan 8.190 nan 0.000 0.433 170 K N 2.080 122.490 120.400 0.015 0.000 3.540 170 K HA -0.153 4.167 4.320 -0.000 0.000 0.274 170 K C 0.040 176.646 176.600 0.009 0.000 0.890 170 K CA 1.665 57.958 56.287 0.010 0.000 0.701 170 K CB -2.294 30.215 32.500 0.014 0.000 1.523 170 K HN 1.639 nan 8.250 nan 0.000 0.450 171 T N -2.044 112.511 114.554 0.001 0.000 2.894 171 T HA 0.599 4.949 4.350 -0.000 0.000 0.309 171 T C 1.194 175.853 174.700 -0.070 0.000 1.208 171 T CA 0.055 62.148 62.100 -0.012 0.000 1.016 171 T CB 1.217 70.132 68.868 0.078 0.000 1.192 171 T HN 0.773 nan 8.240 nan 0.000 0.491 172 R N 1.408 121.791 120.500 -0.195 0.000 2.236 172 R HA 0.193 4.533 4.340 -0.000 0.000 0.208 172 R C -0.161 175.992 176.300 -0.244 0.000 1.036 172 R CA 0.511 56.458 56.100 -0.256 0.000 1.001 172 R CB -0.349 29.731 30.300 -0.367 0.000 0.896 172 R HN 0.324 nan 8.270 nan 0.000 0.464 173 F N 2.390 122.317 119.950 -0.039 0.000 2.472 173 F HA 0.235 4.761 4.527 -0.000 0.000 0.364 173 F C 1.051 176.812 175.800 -0.065 0.000 1.090 173 F CA -0.382 57.587 58.000 -0.050 0.000 1.188 173 F CB 1.404 40.364 39.000 -0.065 0.000 1.105 173 F HN -0.121 nan 8.300 nan 0.000 0.536 174 K N 0.857 121.335 120.400 0.130 0.000 2.379 174 K HA 0.096 4.416 4.320 -0.000 0.000 0.194 174 K C 0.250 176.869 176.600 0.031 0.000 1.031 174 K CA 0.317 56.636 56.287 0.053 0.000 1.037 174 K CB 0.308 32.832 32.500 0.039 0.000 0.824 174 K HN 0.601 nan 8.250 nan 0.000 0.516 175 S N -1.636 114.089 115.700 0.042 0.000 2.579 175 S HA 0.242 4.712 4.470 -0.000 0.000 0.272 175 S C 0.149 174.705 174.600 -0.074 0.000 1.141 175 S CA -0.857 57.346 58.200 0.006 0.000 0.843 175 S CB 1.129 64.405 63.200 0.126 0.000 1.122 175 S HN 0.135 nan 8.310 nan 0.000 0.468 176 H N 0.282 119.336 119.070 -0.026 0.000 2.421 176 H HA 0.062 4.617 4.556 -0.000 0.000 0.298 176 H C 0.972 176.192 175.328 -0.179 0.000 1.087 176 H CA 2.390 58.355 56.048 -0.138 0.000 1.330 176 H CB -0.293 29.358 29.762 -0.186 0.000 1.388 176 H HN 0.687 nan 8.280 nan 0.000 0.526 177 Y N 0.982 121.310 120.300 0.047 0.000 2.181 177 Y HA -0.214 4.336 4.550 -0.000 0.000 0.288 177 Y C 2.382 178.247 175.900 -0.058 0.000 1.146 177 Y CA 1.387 59.479 58.100 -0.014 0.000 1.164 177 Y CB 0.043 38.492 38.460 -0.019 0.000 0.982 177 Y HN 0.283 nan 8.280 nan 0.000 0.515 178 E N -0.257 120.000 120.200 0.095 0.000 2.051 178 E HA -0.233 4.117 4.350 -0.000 0.000 0.192 178 E C 2.041 178.492 176.600 -0.248 0.000 0.991 178 E CA 1.213 57.637 56.400 0.039 0.000 0.799 178 E CB -0.366 29.445 29.700 0.185 0.000 0.748 178 E HN 0.269 nan 8.360 nan 0.000 0.449 179 L N 1.283 122.147 121.223 -0.598 0.000 1.990 179 L HA -0.209 4.131 4.340 -0.000 0.000 0.213 179 L C 2.233 178.765 176.870 -0.564 0.000 1.072 179 L CA 2.285 56.452 54.840 -1.121 0.000 0.755 179 L CB -0.793 40.725 42.059 -0.902 0.000 0.889 179 L HN 0.070 nan 8.230 nan 0.000 0.432 180 A N -0.650 121.992 122.820 -0.297 0.000 1.933 180 A HA -0.098 4.222 4.320 -0.000 0.000 0.218 180 A C 2.438 179.964 177.584 -0.097 0.000 1.175 180 A CA 1.899 53.822 52.037 -0.190 0.000 0.628 180 A CB -1.192 17.732 19.000 -0.126 0.000 0.814 180 A HN 0.617 nan 8.150 nan 0.000 0.444 181 A N -0.106 122.708 122.820 -0.010 0.000 1.972 181 A HA -0.170 4.150 4.320 -0.000 0.000 0.219 181 A C 1.984 179.617 177.584 0.082 0.000 1.169 181 A CA 1.542 53.672 52.037 0.157 0.000 0.635 181 A CB -0.563 18.554 19.000 0.195 0.000 0.810 181 A HN 0.602 nan 8.150 nan 0.000 0.446 182 N N -0.560 118.120 118.700 -0.033 0.000 2.216 182 N HA -0.080 4.660 4.740 -0.000 0.000 0.183 182 N C 1.935 177.415 175.510 -0.050 0.000 1.017 182 N CA 0.922 53.974 53.050 0.003 0.000 0.861 182 N CB -0.177 38.339 38.487 0.050 0.000 0.986 182 N HN 0.507 nan 8.380 nan 0.000 0.428 183 R N 0.988 121.364 120.500 -0.206 0.000 2.066 183 R HA 0.006 4.346 4.340 -0.000 0.000 0.232 183 R C 2.347 178.628 176.300 -0.032 0.000 1.131 183 R CA 1.303 57.233 56.100 -0.283 0.000 0.955 183 R CB -0.324 29.525 30.300 -0.752 0.000 0.851 183 R HN 0.127 nan 8.270 nan 0.000 0.432 184 A N 0.843 123.663 122.820 0.000 0.000 1.851 184 A HA -0.249 4.071 4.320 -0.000 0.000 0.216 184 A C 2.073 179.628 177.584 -0.048 0.000 1.195 184 A CA 1.527 53.617 52.037 0.088 0.000 0.622 184 A CB -0.974 18.169 19.000 0.240 0.000 0.831 184 A HN 0.488 nan 8.150 nan 0.000 0.444 185 Y N 0.655 120.683 120.300 -0.453 0.000 2.165 185 Y HA -0.243 4.307 4.550 -0.000 0.000 0.286 185 Y C 2.479 178.170 175.900 -0.348 0.000 1.155 185 Y CA 2.216 59.842 58.100 -0.789 0.000 1.164 185 Y CB -0.342 37.535 38.460 -0.970 0.000 0.978 185 Y HN 0.260 nan 8.280 nan 0.000 0.513 186 R N -0.698 119.633 120.500 -0.282 0.000 2.075 186 R HA -0.120 4.220 4.340 -0.000 0.000 0.232 186 R C 2.250 178.393 176.300 -0.262 0.000 1.126 186 R CA 1.540 57.461 56.100 -0.298 0.000 0.963 186 R CB -0.634 29.629 30.300 -0.062 0.000 0.858 186 R HN 0.277 nan 8.270 nan 0.000 0.435 187 V N 1.543 121.362 119.914 -0.158 0.000 2.255 187 V HA -0.324 3.795 4.120 -0.000 0.000 0.247 187 V C 2.432 178.405 176.094 -0.202 0.000 1.051 187 V CA 1.967 64.149 62.300 -0.197 0.000 1.018 187 V CB -0.444 31.281 31.823 -0.163 0.000 0.641 187 V HN 0.385 nan 8.190 nan 0.000 0.445 188 M N -0.436 119.061 119.600 -0.172 0.000 2.082 188 M HA -0.261 4.218 4.480 -0.000 0.000 0.258 188 M C 2.346 178.518 176.300 -0.213 0.000 1.069 188 M CA 1.986 57.203 55.300 -0.138 0.000 1.102 188 M CB -0.297 32.253 32.600 -0.083 0.000 1.336 188 M HN 0.250 nan 8.290 nan 0.000 0.404 189 K N -0.470 119.701 120.400 -0.381 0.000 2.103 189 K HA -0.146 4.173 4.320 -0.000 0.000 0.207 189 K C 1.804 178.246 176.600 -0.264 0.000 1.048 189 K CA 1.662 57.726 56.287 -0.373 0.000 0.930 189 K CB -0.474 31.704 32.500 -0.537 0.000 0.716 189 K HN 0.332 nan 8.250 nan 0.000 0.444 190 V N 2.058 121.816 119.914 -0.259 0.000 2.358 190 V HA -0.220 3.900 4.120 -0.000 0.000 0.246 190 V C 2.355 178.346 176.094 -0.171 0.000 1.047 190 V CA 1.411 63.555 62.300 -0.261 0.000 1.035 190 V CB -0.466 31.215 31.823 -0.235 0.000 0.658 190 V HN 0.247 nan 8.190 nan 0.000 0.452 191 L N -0.548 120.631 121.223 -0.073 0.000 2.043 191 L HA -0.235 4.104 4.340 -0.000 0.000 0.212 191 L C 2.376 179.260 176.870 0.023 0.000 1.075 191 L CA 1.824 56.683 54.840 0.031 0.000 0.752 191 L CB -0.537 41.529 42.059 0.011 0.000 0.891 191 L HN 0.281 nan 8.230 nan 0.000 0.432 192 I N -0.851 119.693 120.570 -0.043 0.000 2.226 192 I HA -0.312 3.858 4.170 -0.000 0.000 0.245 192 I C 2.608 178.696 176.117 -0.048 0.000 1.100 192 I CA 1.259 62.535 61.300 -0.040 0.000 1.374 192 I CB -0.347 37.617 38.000 -0.060 0.000 1.057 192 I HN 0.340 nan 8.210 nan 0.000 0.413 193 Q N -0.092 119.637 119.800 -0.119 0.000 2.181 193 Q HA -0.210 4.130 4.340 -0.000 0.000 0.205 193 Q C 1.385 177.325 176.000 -0.099 0.000 0.980 193 Q CA 1.654 57.357 55.803 -0.166 0.000 0.862 193 Q CB -0.100 28.450 28.738 -0.313 0.000 0.905 193 Q HN 0.606 nan 8.270 nan 0.000 0.429 194 Y N -1.103 119.175 120.300 -0.035 0.000 2.495 194 Y HA 0.152 4.702 4.550 -0.000 0.000 0.293 194 Y C 1.221 177.114 175.900 -0.012 0.000 1.186 194 Y CA -0.171 57.917 58.100 -0.021 0.000 1.266 194 Y CB 0.708 39.157 38.460 -0.020 0.000 1.101 194 Y HN 0.260 nan 8.280 nan 0.000 0.517 195 G N -0.076 108.791 108.800 0.112 0.000 2.175 195 G HA2 -0.275 3.685 3.960 -0.000 0.000 0.244 195 G HA3 -0.275 3.685 3.960 -0.000 0.000 0.244 195 G C -0.029 174.901 174.900 0.051 0.000 0.982 195 G CA 0.011 45.151 45.100 0.068 0.000 0.641 195 G HN 0.091 nan 8.290 nan 0.000 0.527 196 V N 1.342 121.289 119.914 0.055 0.000 2.585 196 V HA 0.147 4.267 4.120 -0.000 0.000 0.296 196 V C 1.220 177.322 176.094 0.014 0.000 1.035 196 V CA 0.095 62.416 62.300 0.035 0.000 1.084 196 V CB 1.242 33.088 31.823 0.039 0.000 0.953 196 V HN 0.526 nan 8.190 nan 0.000 0.483 197 N N 6.448 125.150 118.700 0.004 0.000 2.440 197 N HA 0.030 4.770 4.740 -0.000 0.000 0.265 197 N C -1.589 173.907 175.510 -0.023 0.000 1.239 197 N CA -1.187 51.858 53.050 -0.009 0.000 0.909 197 N CB 1.135 39.613 38.487 -0.016 0.000 1.066 197 N HN 0.390 nan 8.380 nan 0.000 0.474 198 P HA -0.103 nan 4.420 nan 0.000 0.222 198 P C 0.681 177.971 177.300 -0.016 0.000 1.147 198 P CA 0.947 64.047 63.100 0.000 0.000 0.790 198 P CB 0.138 31.850 31.700 0.019 0.000 0.780 199 N N -0.023 118.656 118.700 -0.033 0.000 2.205 199 N HA -0.183 4.557 4.740 -0.000 0.000 0.186 199 N C 1.666 177.017 175.510 -0.266 0.000 1.015 199 N CA 1.206 54.220 53.050 -0.060 0.000 0.862 199 N CB -0.457 38.018 38.487 -0.021 0.000 0.986 199 N HN 0.181 nan 8.380 nan 0.000 0.429 200 Q N -0.908 118.684 119.800 -0.347 0.000 2.472 200 Q HA 0.110 4.450 4.340 -0.000 0.000 0.208 200 Q C -0.242 175.599 176.000 -0.265 0.000 0.958 200 Q CA 0.323 55.764 55.803 -0.605 0.000 0.932 200 Q CB 0.376 28.938 28.738 -0.294 0.000 1.007 200 Q HN 0.388 nan 8.270 nan 0.000 0.508 201 L N 0.287 121.457 121.223 -0.089 0.000 2.334 201 L HA 0.434 4.774 4.340 -0.000 0.000 0.273 201 L C -0.120 176.807 176.870 0.095 0.000 1.013 201 L CA -0.662 54.195 54.840 0.029 0.000 0.816 201 L CB 1.897 43.980 42.059 0.041 0.000 1.278 201 L HN -0.034 nan 8.230 nan 0.000 0.431 202 S N 1.043 116.824 115.700 0.135 0.000 2.638 202 S HA 0.802 5.272 4.470 -0.000 0.000 0.274 202 S C -1.052 173.693 174.600 0.242 0.000 1.157 202 S CA -0.765 57.531 58.200 0.160 0.000 0.826 202 S CB 2.178 65.427 63.200 0.083 0.000 1.139 202 S HN 0.469 nan 8.310 nan 0.000 0.474 203 F N -0.923 119.065 119.950 0.064 0.000 2.599 203 F HA 0.923 5.450 4.527 -0.001 0.000 0.311 203 F C -1.010 174.816 175.800 0.043 0.000 1.076 203 F CA -0.685 57.352 58.000 0.062 0.000 0.937 203 F CB 1.671 40.726 39.000 0.090 0.000 1.282 203 F HN 0.614 nan 8.300 nan 0.000 0.460 204 S N 1.259 116.978 115.700 0.033 0.000 2.541 204 S HA 0.570 5.040 4.470 -0.000 0.000 0.280 204 S C -1.276 173.362 174.600 0.063 0.000 1.112 204 S CA -0.864 57.301 58.200 -0.058 0.000 0.925 204 S CB 1.730 64.969 63.200 0.066 0.000 1.067 204 S HN 0.849 nan 8.310 nan 0.000 0.479 205 S N 1.239 116.934 115.700 -0.009 0.000 2.442 205 S HA 0.488 4.958 4.470 -0.000 0.000 0.297 205 S C -0.649 173.937 174.600 -0.023 0.000 1.131 205 S CA -0.417 57.809 58.200 0.043 0.000 1.092 205 S CB 0.164 63.444 63.200 0.133 0.000 0.998 205 S HN 0.709 nan 8.310 nan 0.000 0.478 206 Y N 3.855 124.015 120.300 -0.234 0.000 2.467 206 Y HA 0.263 4.813 4.550 -0.000 0.000 0.250 206 Y C 1.900 177.640 175.900 -0.267 0.000 1.155 206 Y CA 0.129 58.136 58.100 -0.154 0.000 1.249 206 Y CB 0.187 38.480 38.460 -0.279 0.000 1.146 206 Y HN 1.032 nan 8.280 nan 0.000 0.524 207 G N 1.278 109.875 108.800 -0.338 0.000 2.684 207 G HA2 -0.463 3.496 3.960 -0.000 0.000 0.332 207 G HA3 -0.463 3.496 3.960 -0.000 0.000 0.332 207 G C 1.312 176.079 174.900 -0.223 0.000 1.306 207 G CA 1.168 45.943 45.100 -0.541 0.000 1.002 207 G HN 0.551 nan 8.290 nan 0.000 0.545 208 S N 0.218 115.733 115.700 -0.309 0.000 2.605 208 S HA 0.393 4.863 4.470 -0.000 0.000 0.217 208 S C 1.114 175.670 174.600 -0.074 0.000 0.958 208 S CA 1.140 59.212 58.200 -0.213 0.000 0.919 208 S CB -0.357 62.594 63.200 -0.415 0.000 0.780 208 S HN 1.739 nan 8.310 nan 0.000 0.507 209 T N 0.082 114.638 114.554 0.003 0.000 2.788 209 T HA 0.365 4.714 4.350 -0.000 0.000 0.280 209 T C 0.059 174.877 174.700 0.197 0.000 0.984 209 T CA -0.598 61.560 62.100 0.096 0.000 0.972 209 T CB -0.093 68.861 68.868 0.142 0.000 1.039 209 T HN 0.166 nan 8.240 nan 0.000 0.530 210 N N 0.851 119.637 118.700 0.143 0.000 2.698 210 N HA -0.104 4.635 4.740 -0.000 0.000 0.258 210 N C -2.447 172.991 175.510 -0.120 0.000 0.978 210 N CA 0.615 53.694 53.050 0.049 0.000 0.777 210 N CB -1.593 36.956 38.487 0.104 0.000 0.907 210 N HN 0.652 nan 8.380 nan 0.000 0.543 211 P HA 0.061 nan 4.420 nan 0.000 0.269 211 P C 1.357 178.555 177.300 -0.170 0.000 1.209 211 P CA -0.236 62.783 63.100 -0.136 0.000 0.776 211 P CB 0.904 32.560 31.700 -0.073 0.000 0.876 212 I N 0.472 120.927 120.570 -0.191 0.000 2.202 212 I HA -0.123 4.046 4.170 -0.000 0.000 0.242 212 I C 1.361 177.425 176.117 -0.090 0.000 1.091 212 I CA 1.384 62.596 61.300 -0.148 0.000 1.368 212 I CB -0.230 37.690 38.000 -0.133 0.000 1.058 212 I HN 0.412 nan 8.210 nan 0.000 0.410 213 A N 0.158 122.935 122.820 -0.072 0.000 2.430 213 A HA 0.660 4.979 4.320 -0.000 0.000 0.300 213 A C -2.516 175.044 177.584 -0.040 0.000 1.124 213 A CA -1.500 50.509 52.037 -0.047 0.000 0.766 213 A CB 0.604 19.582 19.000 -0.036 0.000 1.328 213 A HN -0.147 nan 8.150 nan 0.000 0.424 214 P HA 0.088 nan 4.420 nan 0.000 0.268 214 P C -0.610 176.678 177.300 -0.021 0.000 1.205 214 P CA -0.136 62.950 63.100 -0.024 0.000 0.771 214 P CB 0.341 32.030 31.700 -0.018 0.000 0.858 215 N N 2.465 121.151 118.700 -0.022 0.000 3.091 215 N HA -0.018 4.722 4.740 -0.000 0.000 0.301 215 N C 0.294 175.799 175.510 -0.009 0.000 1.325 215 N CA 0.208 53.247 53.050 -0.018 0.000 1.143 215 N CB -0.040 38.430 38.487 -0.029 0.000 1.450 215 N HN 0.533 nan 8.380 nan 0.000 0.542 216 D N -1.708 118.688 120.400 -0.007 0.000 2.474 216 D HA -0.013 4.627 4.640 -0.000 0.000 0.213 216 D C 0.302 176.602 176.300 0.000 0.000 1.120 216 D CA -0.018 53.980 54.000 -0.004 0.000 0.836 216 D CB 0.228 41.025 40.800 -0.005 0.000 1.019 216 D HN 0.112 nan 8.370 nan 0.000 0.507 217 S N -0.867 114.834 115.700 0.001 0.000 2.607 217 S HA 0.371 4.841 4.470 -0.000 0.000 0.273 217 S C 0.318 174.923 174.600 0.009 0.000 1.148 217 S CA -0.785 57.418 58.200 0.005 0.000 0.833 217 S CB 1.569 64.770 63.200 0.003 0.000 1.130 217 S HN -0.084 nan 8.310 nan 0.000 0.470 218 L N 1.385 122.616 121.223 0.012 0.000 2.093 218 L HA 0.155 4.494 4.340 -0.000 0.000 0.208 218 L C 2.170 179.051 176.870 0.019 0.000 1.085 218 L CA 1.996 56.847 54.840 0.018 0.000 0.755 218 L CB -1.649 40.423 42.059 0.021 0.000 0.904 218 L HN 0.908 nan 8.230 nan 0.000 0.435 219 E N -0.521 119.687 120.200 0.013 0.000 2.051 219 E HA -0.176 4.174 4.350 -0.000 0.000 0.192 219 E C 2.021 178.626 176.600 0.009 0.000 0.991 219 E CA 1.617 58.024 56.400 0.012 0.000 0.799 219 E CB -0.348 29.356 29.700 0.006 0.000 0.748 219 E HN 0.574 nan 8.360 nan 0.000 0.449 220 N N 0.209 118.911 118.700 0.004 0.000 2.058 220 N HA -0.118 4.622 4.740 -0.000 0.000 0.191 220 N C 1.846 177.357 175.510 0.001 0.000 1.037 220 N CA 0.739 53.787 53.050 -0.002 0.000 0.848 220 N CB -0.027 38.455 38.487 -0.008 0.000 1.021 220 N HN 0.015 nan 8.380 nan 0.000 0.422 221 R N 0.616 121.120 120.500 0.007 0.000 2.103 221 R HA -0.139 4.201 4.340 -0.000 0.000 0.242 221 R C 2.228 178.545 176.300 0.027 0.000 1.142 221 R CA 1.437 57.545 56.100 0.012 0.000 0.960 221 R CB -0.270 30.041 30.300 0.018 0.000 0.858 221 R HN 0.332 nan 8.270 nan 0.000 0.439 222 M N 0.327 119.948 119.600 0.035 0.000 2.159 222 M HA -0.190 4.289 4.480 -0.000 0.000 0.263 222 M C 1.924 178.258 176.300 0.057 0.000 1.063 222 M CA 1.680 57.012 55.300 0.053 0.000 1.110 222 M CB -0.100 32.530 32.600 0.049 0.000 1.374 222 M HN 0.030 nan 8.290 nan 0.000 0.411 223 K N -0.075 120.344 120.400 0.032 0.000 2.280 223 K HA -0.099 4.221 4.320 -0.000 0.000 0.202 223 K C 1.339 177.952 176.600 0.022 0.000 1.047 223 K CA 0.805 57.106 56.287 0.023 0.000 0.942 223 K CB -0.247 32.250 32.500 -0.005 0.000 0.739 223 K HN 0.323 nan 8.250 nan 0.000 0.457 224 N N 0.862 119.574 118.700 0.020 0.000 2.457 224 N HA -0.054 4.686 4.740 -0.000 0.000 0.180 224 N C -0.055 175.507 175.510 0.087 0.000 1.050 224 N CA 0.533 53.590 53.050 0.011 0.000 0.906 224 N CB 0.029 38.510 38.487 -0.010 0.000 0.968 224 N HN 0.128 nan 8.380 nan 0.000 0.445 225 N N 2.512 121.285 118.700 0.122 0.000 2.663 225 N HA 0.054 4.793 4.740 -0.000 0.000 0.250 225 N C -0.025 175.672 175.510 0.313 0.000 1.129 225 N CA 0.108 53.264 53.050 0.176 0.000 0.995 225 N CB 0.627 39.210 38.487 0.161 0.000 1.324 225 N HN 0.290 nan 8.380 nan 0.000 0.512 226 R N -0.516 120.197 120.500 0.355 0.000 2.733 226 R HA 0.465 4.805 4.340 -0.000 0.000 0.272 226 R C -1.948 174.676 176.300 0.540 0.000 1.029 226 R CA -0.641 55.754 56.100 0.491 0.000 0.888 226 R CB 0.518 30.991 30.300 0.289 0.000 1.251 226 R HN -0.102 nan 8.270 nan 0.000 0.464 227 V N 1.117 121.393 119.914 0.603 0.000 2.555 227 V HA 0.455 4.575 4.120 -0.000 0.000 0.302 227 V C -0.209 176.138 176.094 0.422 0.000 1.038 227 V CA -0.653 61.968 62.300 0.535 0.000 0.887 227 V CB 1.773 33.954 31.823 0.596 0.000 0.991 227 V HN 0.697 nan 8.190 nan 0.000 0.434 228 E N 3.968 124.414 120.200 0.410 0.000 2.207 228 E HA 0.524 4.873 4.350 -0.000 0.000 0.270 228 E C -1.203 175.551 176.600 0.257 0.000 0.927 228 E CA -0.892 55.682 56.400 0.289 0.000 0.799 228 E CB 2.353 32.307 29.700 0.424 0.000 1.172 228 E HN 0.367 nan 8.360 nan 0.000 0.404 229 I N 2.956 123.558 120.570 0.054 0.000 2.304 229 I HA 0.238 4.408 4.170 -0.000 0.000 0.291 229 I C -0.595 175.403 176.117 -0.198 0.000 1.018 229 I CA -0.230 61.018 61.300 -0.087 0.000 1.260 229 I CB -0.375 37.453 38.000 -0.285 0.000 1.390 229 I HN 0.405 nan 8.210 nan 0.000 0.475 230 F N 6.301 126.090 119.950 -0.267 0.000 2.427 230 F HA 0.466 4.992 4.527 -0.000 0.000 0.346 230 F C 0.100 175.732 175.800 -0.281 0.000 1.120 230 F CA -0.572 57.314 58.000 -0.190 0.000 1.033 230 F CB 1.130 40.114 39.000 -0.028 0.000 1.126 230 F HN 0.171 nan 8.300 nan 0.000 0.462 231 F N 1.333 121.364 119.950 0.136 0.000 2.385 231 F HA 0.399 4.926 4.527 -0.000 0.000 0.336 231 F C 0.584 176.472 175.800 0.146 0.000 1.100 231 F CA -0.519 57.554 58.000 0.122 0.000 1.116 231 F CB 1.449 40.483 39.000 0.055 0.000 1.166 231 F HN 0.276 nan 8.300 nan 0.000 0.511 232 S N 2.081 117.967 115.700 0.309 0.000 2.474 232 S HA 0.627 5.097 4.470 -0.000 0.000 0.321 232 S C -0.581 174.128 174.600 0.182 0.000 1.080 232 S CA -0.244 58.084 58.200 0.213 0.000 1.106 232 S CB 0.812 64.108 63.200 0.161 0.000 0.984 232 S HN 0.800 nan 8.310 nan 0.000 0.464 233 T N 2.889 117.524 114.554 0.135 0.000 2.889 233 T HA 0.464 4.814 4.350 -0.000 0.000 0.315 233 T C -1.410 173.327 174.700 0.061 0.000 1.291 233 T CA -0.724 61.435 62.100 0.098 0.000 1.028 233 T CB 1.294 70.218 68.868 0.093 0.000 1.235 233 T HN 0.758 nan 8.240 nan 0.000 0.491 234 D N 2.079 122.506 120.400 0.044 0.000 2.411 234 D HA 0.530 5.170 4.640 -0.000 0.000 0.251 234 D C 1.626 177.940 176.300 0.024 0.000 1.201 234 D CA -0.006 54.012 54.000 0.030 0.000 0.996 234 D CB 0.360 41.174 40.800 0.024 0.000 1.101 234 D HN 0.589 nan 8.370 nan 0.000 0.504 235 A N 0.588 123.419 122.820 0.018 0.000 1.940 235 A HA -0.255 4.065 4.320 -0.000 0.000 0.219 235 A C 1.749 179.339 177.584 0.009 0.000 1.176 235 A CA 1.583 53.627 52.037 0.011 0.000 0.631 235 A CB -0.776 18.229 19.000 0.009 0.000 0.814 235 A HN 0.607 nan 8.150 nan 0.000 0.446 236 N N 0.136 118.843 118.700 0.013 0.000 2.416 236 N HA -0.043 4.697 4.740 -0.000 0.000 0.177 236 N C 0.464 175.982 175.510 0.013 0.000 1.036 236 N CA 1.095 54.153 53.050 0.012 0.000 0.901 236 N CB -0.282 38.213 38.487 0.013 0.000 0.976 236 N HN 0.395 nan 8.380 nan 0.000 0.444 237 D N 0.322 120.733 120.400 0.018 0.000 2.355 237 D HA 0.008 4.648 4.640 -0.000 0.000 0.218 237 D C 1.838 178.140 176.300 0.003 0.000 1.004 237 D CA -0.026 53.985 54.000 0.018 0.000 0.880 237 D CB 0.116 40.937 40.800 0.035 0.000 0.911 237 D HN 0.131 nan 8.370 nan 0.000 0.528 238 L N 0.800 122.021 121.223 -0.002 0.000 2.056 238 L HA -0.156 4.184 4.340 -0.000 0.000 0.207 238 L C 2.093 178.953 176.870 -0.017 0.000 1.078 238 L CA 1.348 56.173 54.840 -0.025 0.000 0.749 238 L CB -0.301 41.745 42.059 -0.021 0.000 0.901 238 L HN -0.080 nan 8.230 nan 0.000 0.433 239 S N -0.772 114.934 115.700 0.009 0.000 2.368 239 S HA -0.187 4.283 4.470 -0.000 0.000 0.224 239 S C 1.908 176.527 174.600 0.031 0.000 1.029 239 S CA 1.221 59.446 58.200 0.041 0.000 0.988 239 S CB -0.452 62.766 63.200 0.030 0.000 0.838 239 S HN 0.419 nan 8.310 nan 0.000 0.462 240 K N 1.232 121.636 120.400 0.006 0.000 2.063 240 K HA 0.015 4.335 4.320 -0.000 0.000 0.208 240 K C 2.012 178.600 176.600 -0.020 0.000 1.048 240 K CA 1.484 57.767 56.287 -0.005 0.000 0.928 240 K CB -0.516 31.985 32.500 0.000 0.000 0.713 240 K HN 0.353 nan 8.250 nan 0.000 0.442 241 I N 0.215 120.758 120.570 -0.044 0.000 2.179 241 I HA -0.301 3.869 4.170 -0.000 0.000 0.242 241 I C 2.554 178.625 176.117 -0.076 0.000 1.088 241 I CA 1.376 62.604 61.300 -0.121 0.000 1.357 241 I CB -0.410 37.417 38.000 -0.289 0.000 1.051 241 I HN 0.224 nan 8.210 nan 0.000 0.409 242 H N 0.732 119.716 119.070 -0.144 0.000 2.319 242 H HA -0.187 4.368 4.556 -0.001 0.000 0.299 242 H C 2.484 177.778 175.328 -0.057 0.000 1.092 242 H CA 1.841 57.826 56.048 -0.105 0.000 1.302 242 H CB -0.368 29.345 29.762 -0.082 0.000 1.373 242 H HN 0.296 nan 8.280 nan 0.000 0.497 243 S N -0.331 115.296 115.700 -0.121 0.000 2.365 243 S HA -0.181 4.289 4.470 -0.000 0.000 0.221 243 S C 2.411 176.950 174.600 -0.101 0.000 1.037 243 S CA 1.937 60.046 58.200 -0.153 0.000 1.060 243 S CB -0.726 62.424 63.200 -0.083 0.000 0.974 243 S HN 0.482 nan 8.310 nan 0.000 0.427 244 I N 1.187 121.724 120.570 -0.055 0.000 2.194 244 I HA -0.202 3.968 4.170 -0.000 0.000 0.246 244 I C 2.446 178.559 176.117 -0.006 0.000 1.093 244 I CA 1.344 62.626 61.300 -0.031 0.000 1.355 244 I CB -0.350 37.643 38.000 -0.011 0.000 1.046 244 I HN 0.355 nan 8.210 nan 0.000 0.413 245 L N -0.083 121.157 121.223 0.028 0.000 2.056 245 L HA -0.223 4.116 4.340 -0.000 0.000 0.207 245 L C 2.201 179.169 176.870 0.164 0.000 1.078 245 L CA 1.226 56.162 54.840 0.160 0.000 0.749 245 L CB -0.642 41.509 42.059 0.154 0.000 0.901 245 L HN 0.235 nan 8.230 nan 0.000 0.433 246 D N 0.200 120.610 120.400 0.016 0.000 2.123 246 D HA -0.189 4.451 4.640 -0.000 0.000 0.196 246 D C 1.878 178.161 176.300 -0.028 0.000 0.992 246 D CA 1.343 55.327 54.000 -0.027 0.000 0.833 246 D CB -0.332 40.357 40.800 -0.184 0.000 0.954 246 D HN 0.416 nan 8.370 nan 0.000 0.455 247 N N 0.033 118.695 118.700 -0.062 0.000 2.166 247 N HA -0.171 4.569 4.740 -0.000 0.000 0.186 247 N C 1.650 177.083 175.510 -0.129 0.000 1.019 247 N CA 0.792 53.793 53.050 -0.081 0.000 0.856 247 N CB 0.060 38.500 38.487 -0.078 0.000 0.993 247 N HN 0.066 nan 8.380 nan 0.000 0.426 248 E N 0.259 120.332 120.200 -0.210 0.000 2.112 248 E HA -0.036 4.314 4.350 -0.000 0.000 0.190 248 E C 0.548 176.786 176.600 -0.603 0.000 0.979 248 E CA 1.148 57.257 56.400 -0.486 0.000 0.814 248 E CB 0.094 29.333 29.700 -0.768 0.000 0.762 248 E HN 0.327 nan 8.360 nan 0.000 0.460 249 F N -0.581 119.373 119.950 0.007 0.000 2.682 249 F HA 0.390 4.917 4.527 -0.001 0.000 0.308 249 F C -0.306 175.486 175.800 -0.012 0.000 1.093 249 F CA -0.451 57.551 58.000 0.004 0.000 1.244 249 F CB 0.346 39.360 39.000 0.024 0.000 1.052 249 F HN -0.195 nan 8.300 nan 0.000 0.573 250 N N 0.665 119.417 118.700 0.086 0.000 2.461 250 N HA 0.377 5.117 4.740 -0.000 0.000 0.284 250 N C -2.411 173.094 175.510 -0.007 0.000 1.049 250 N CA -1.458 51.614 53.050 0.036 0.000 0.889 250 N CB 1.169 39.670 38.487 0.023 0.000 1.365 250 N HN -0.257 nan 8.380 nan 0.000 0.499 251 P HA 0.000 nan 4.420 nan 0.000 0.216 251 P CA 0.000 63.086 63.100 -0.024 0.000 0.800 251 P CB 0.000 31.690 31.700 -0.016 0.000 0.726