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_L DATA FIRST_RESID 119 DATA SEQUENCE GIDPFTFENA TSDAINQDMM LYIERIAKII QKLPKRVHIN VRGFTDDTPL DATA SEQUENCE VKTRFKSHYE LAANRAYRVM KVLIQYGVNP NQLSFSSYGS TNPIAPNDSL DATA SEQUENCE ENRMKNNRVE IFFSTDANDL SKIHSILDNE FN 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 0.001 0.000 0.244 119 G C 0.000 174.726 174.900 -0.290 0.000 0.946 119 G CA 0.000 45.016 45.100 -0.140 0.000 0.502 120 I N 1.790 122.137 120.570 -0.371 0.000 2.692 120 I HA 0.140 4.310 4.170 0.001 0.000 0.284 120 I C -0.202 175.766 176.117 -0.248 0.000 1.159 120 I CA -0.326 60.707 61.300 -0.445 0.000 1.423 120 I CB 0.659 38.425 38.000 -0.390 0.000 1.380 120 I HN 0.338 nan 8.210 nan 0.000 0.580 121 D N 6.949 127.247 120.400 -0.170 0.000 2.283 121 D HA 0.357 4.997 4.640 0.001 0.000 0.248 121 D C -2.257 173.956 176.300 -0.146 0.000 1.072 121 D CA -1.528 52.388 54.000 -0.141 0.000 0.929 121 D CB 0.100 40.795 40.800 -0.174 0.000 1.182 121 D HN 0.208 nan 8.370 nan 0.000 0.433 122 P HA 0.161 nan 4.420 nan 0.000 0.273 122 P C -0.576 176.654 177.300 -0.118 0.000 1.250 122 P CA -0.377 62.599 63.100 -0.207 0.000 0.793 122 P CB 0.284 31.938 31.700 -0.076 0.000 1.011 123 F N -0.138 119.912 119.950 0.168 0.000 2.413 123 F HA 0.279 4.806 4.527 0.001 0.000 0.359 123 F C 1.348 177.177 175.800 0.049 0.000 1.122 123 F CA -0.312 57.750 58.000 0.105 0.000 1.160 123 F CB -0.548 38.490 39.000 0.064 0.000 1.146 123 F HN 0.116 nan 8.300 nan 0.000 0.514 124 T N -0.238 114.378 114.554 0.104 0.000 2.927 124 T HA 0.728 5.078 4.350 0.001 0.000 0.281 124 T C -0.749 173.861 174.700 -0.150 0.000 0.998 124 T CA -0.674 61.485 62.100 0.099 0.000 1.019 124 T CB 1.240 70.148 68.868 0.066 0.000 1.061 124 T HN 0.206 nan 8.240 nan 0.000 0.518 125 F N 0.629 120.645 119.950 0.111 0.000 2.520 125 F HA 0.411 4.939 4.527 0.001 0.000 0.322 125 F C 1.553 177.399 175.800 0.077 0.000 1.103 125 F CA -1.032 57.027 58.000 0.098 0.000 0.926 125 F CB 1.968 41.029 39.000 0.102 0.000 1.154 125 F HN 0.595 nan 8.300 nan 0.000 0.453 126 E N 1.596 121.906 120.200 0.183 0.000 2.013 126 E HA -0.216 4.134 4.350 0.001 0.000 0.202 126 E C 0.285 176.970 176.600 0.141 0.000 1.018 126 E CA 1.413 57.888 56.400 0.124 0.000 0.834 126 E CB -0.430 29.326 29.700 0.093 0.000 0.770 126 E HN 0.674 nan 8.360 nan 0.000 0.459 127 N N -1.013 117.785 118.700 0.162 0.000 2.430 127 N HA 0.317 5.057 4.740 0.001 0.000 0.292 127 N C 0.378 175.977 175.510 0.148 0.000 1.051 127 N CA 0.478 53.609 53.050 0.135 0.000 0.917 127 N CB 1.676 40.228 38.487 0.109 0.000 1.164 127 N HN 0.001 nan 8.380 nan 0.000 0.484 128 A N 1.931 124.823 122.820 0.119 0.000 2.009 128 A HA -0.244 4.076 4.320 0.001 0.000 0.222 128 A C 1.724 179.374 177.584 0.110 0.000 1.175 128 A CA 2.385 54.487 52.037 0.108 0.000 0.651 128 A CB -1.303 17.752 19.000 0.091 0.000 0.815 128 A HN 0.936 nan 8.150 nan 0.000 0.459 129 T N -4.367 110.260 114.554 0.122 0.000 3.085 129 T HA 0.428 4.778 4.350 0.001 0.000 0.264 129 T C 0.431 175.249 174.700 0.197 0.000 1.019 129 T CA 0.523 62.711 62.100 0.146 0.000 0.910 129 T CB -0.046 68.906 68.868 0.140 0.000 1.059 129 T HN 0.314 nan 8.240 nan 0.000 0.542 130 S N 1.277 117.076 115.700 0.166 0.000 2.621 130 S HA 0.478 4.948 4.470 0.001 0.000 0.302 130 S C 0.051 174.724 174.600 0.122 0.000 1.093 130 S CA -0.504 57.822 58.200 0.210 0.000 1.017 130 S CB 1.420 64.740 63.200 0.200 0.000 1.077 130 S HN 0.416 nan 8.310 nan 0.000 0.517 131 D N 1.400 121.910 120.400 0.183 0.000 2.398 131 D HA 0.242 4.882 4.640 0.001 0.000 0.210 131 D C 0.631 177.142 176.300 0.351 0.000 1.094 131 D CA -0.165 53.889 54.000 0.090 0.000 0.839 131 D CB -0.418 40.425 40.800 0.071 0.000 0.963 131 D HN 0.545 nan 8.370 nan 0.000 0.506 132 A N 1.043 124.056 122.820 0.322 0.000 2.567 132 A HA 0.264 4.584 4.320 0.001 0.000 0.240 132 A C 0.294 178.044 177.584 0.276 0.000 1.053 132 A CA 0.103 52.294 52.037 0.257 0.000 0.755 132 A CB -0.254 18.855 19.000 0.182 0.000 0.978 132 A HN 0.355 nan 8.150 nan 0.000 0.507 133 I N 3.388 124.044 120.570 0.144 0.000 2.330 133 I HA 0.125 4.295 4.170 0.001 0.000 0.289 133 I C 0.120 176.229 176.117 -0.012 0.000 1.001 133 I CA -0.766 60.534 61.300 -0.000 0.000 1.193 133 I CB 1.113 39.100 38.000 -0.021 0.000 1.345 133 I HN 0.622 nan 8.210 nan 0.000 0.461 134 N N 4.265 122.939 118.700 -0.043 0.000 2.305 134 N HA -0.069 4.672 4.740 0.001 0.000 0.232 134 N C 0.941 176.447 175.510 -0.006 0.000 1.274 134 N CA 0.350 53.389 53.050 -0.018 0.000 0.870 134 N CB 0.605 39.074 38.487 -0.029 0.000 1.105 134 N HN 0.580 nan 8.380 nan 0.000 0.436 135 Q N 0.297 120.101 119.800 0.007 0.000 2.061 135 Q HA -0.199 4.142 4.340 0.001 0.000 0.204 135 Q C 0.388 176.397 176.000 0.015 0.000 0.984 135 Q CA 1.538 57.350 55.803 0.015 0.000 0.846 135 Q CB 0.062 28.809 28.738 0.015 0.000 0.902 135 Q HN 0.532 nan 8.270 nan 0.000 0.421 136 D N -0.116 120.289 120.400 0.009 0.000 2.123 136 D HA -0.169 4.471 4.640 0.001 0.000 0.196 136 D C 1.686 178.012 176.300 0.043 0.000 0.992 136 D CA 1.095 55.104 54.000 0.015 0.000 0.833 136 D CB -0.084 40.714 40.800 -0.005 0.000 0.954 136 D HN 0.182 nan 8.370 nan 0.000 0.455 137 M N -0.201 119.409 119.600 0.016 0.000 2.254 137 M HA -0.026 4.454 4.480 0.001 0.000 0.265 137 M C 1.755 178.052 176.300 -0.004 0.000 1.066 137 M CA 0.780 56.096 55.300 0.027 0.000 1.123 137 M CB -0.139 32.402 32.600 -0.098 0.000 1.388 137 M HN -0.074 nan 8.290 nan 0.000 0.425 138 M N -0.890 118.709 119.600 -0.003 0.000 2.067 138 M HA -0.169 4.312 4.480 0.001 0.000 0.260 138 M C 2.179 178.478 176.300 -0.002 0.000 1.069 138 M CA 1.714 57.031 55.300 0.027 0.000 1.117 138 M CB -1.458 31.185 32.600 0.072 0.000 1.334 138 M HN 0.231 nan 8.290 nan 0.000 0.407 139 L N -1.023 120.202 121.223 0.002 0.000 2.042 139 L HA -0.248 4.092 4.340 0.001 0.000 0.210 139 L C 2.531 179.422 176.870 0.034 0.000 1.076 139 L CA 1.574 56.395 54.840 -0.033 0.000 0.749 139 L CB -1.026 41.037 42.059 0.007 0.000 0.893 139 L HN 0.210 nan 8.230 nan 0.000 0.432 140 Y N 0.104 120.390 120.300 -0.024 0.000 2.181 140 Y HA -0.216 4.335 4.550 0.001 0.000 0.288 140 Y C 2.328 178.270 175.900 0.071 0.000 1.146 140 Y CA 1.250 59.392 58.100 0.070 0.000 1.164 140 Y CB -0.282 38.266 38.460 0.147 0.000 0.982 140 Y HN 0.090 nan 8.280 nan 0.000 0.515 141 I N 0.112 120.573 120.570 -0.182 0.000 2.226 141 I HA -0.300 3.870 4.170 0.001 0.000 0.245 141 I C 2.527 178.512 176.117 -0.221 0.000 1.100 141 I CA 1.921 62.993 61.300 -0.381 0.000 1.374 141 I CB -0.486 37.235 38.000 -0.464 0.000 1.057 141 I HN 0.262 nan 8.210 nan 0.000 0.413 142 E N 1.285 121.263 120.200 -0.370 0.000 2.153 142 E HA -0.276 4.075 4.350 0.001 0.000 0.194 142 E C 2.335 178.760 176.600 -0.292 0.000 0.988 142 E CA 0.972 56.967 56.400 -0.676 0.000 0.811 142 E CB 0.042 28.980 29.700 -1.269 0.000 0.746 142 E HN 0.361 nan 8.360 nan 0.000 0.466 143 R N 0.268 120.681 120.500 -0.145 0.000 2.066 143 R HA -0.125 4.215 4.340 0.001 0.000 0.232 143 R C 2.235 178.543 176.300 0.014 0.000 1.131 143 R CA 1.377 57.460 56.100 -0.028 0.000 0.955 143 R CB -0.136 30.233 30.300 0.115 0.000 0.851 143 R HN 0.171 nan 8.270 nan 0.000 0.432 144 I N 1.464 122.042 120.570 0.013 0.000 2.264 144 I HA -0.203 3.967 4.170 0.001 0.000 0.248 144 I C 2.488 178.658 176.117 0.088 0.000 1.111 144 I CA 1.481 62.840 61.300 0.098 0.000 1.382 144 I CB -1.637 36.453 38.000 0.151 0.000 1.060 144 I HN 0.304 nan 8.210 nan 0.000 0.418 145 A N 0.805 123.647 122.820 0.037 0.000 1.933 145 A HA -0.185 4.135 4.320 0.001 0.000 0.218 145 A C 2.310 179.923 177.584 0.048 0.000 1.175 145 A CA 1.299 53.372 52.037 0.061 0.000 0.628 145 A CB -0.361 18.701 19.000 0.104 0.000 0.814 145 A HN 0.304 nan 8.150 nan 0.000 0.444 146 K N -0.493 119.913 120.400 0.009 0.000 2.057 146 K HA -0.068 4.252 4.320 0.001 0.000 0.207 146 K C 1.853 178.461 176.600 0.013 0.000 1.049 146 K CA 1.281 57.567 56.287 -0.001 0.000 0.931 146 K CB -0.507 31.971 32.500 -0.037 0.000 0.714 146 K HN 0.521 nan 8.250 nan 0.000 0.440 147 I N 1.386 121.974 120.570 0.030 0.000 2.142 147 I HA -0.283 3.888 4.170 0.001 0.000 0.240 147 I C 2.326 178.496 176.117 0.088 0.000 1.078 147 I CA 1.203 62.532 61.300 0.049 0.000 1.343 147 I CB -0.245 37.817 38.000 0.103 0.000 1.046 147 I HN 0.032 nan 8.210 nan 0.000 0.405 148 I N -0.063 120.585 120.570 0.131 0.000 2.248 148 I HA -0.378 3.792 4.170 0.001 0.000 0.248 148 I C 2.328 178.500 176.117 0.093 0.000 1.107 148 I CA 1.555 62.945 61.300 0.150 0.000 1.373 148 I CB -0.432 37.654 38.000 0.143 0.000 1.055 148 I HN 0.336 nan 8.210 nan 0.000 0.418 149 Q N 0.215 120.053 119.800 0.064 0.000 2.436 149 Q HA -0.137 4.204 4.340 0.001 0.000 0.209 149 Q C 1.754 177.774 176.000 0.034 0.000 0.965 149 Q CA 0.852 56.681 55.803 0.044 0.000 0.910 149 Q CB 0.105 28.864 28.738 0.036 0.000 0.980 149 Q HN 0.438 nan 8.270 nan 0.000 0.491 150 K N -0.361 120.057 120.400 0.031 0.000 2.393 150 K HA 0.144 4.465 4.320 0.001 0.000 0.193 150 K C 0.097 176.711 176.600 0.022 0.000 1.026 150 K CA -0.083 56.215 56.287 0.017 0.000 1.064 150 K CB 0.475 32.975 32.500 0.000 0.000 0.833 150 K HN 0.099 nan 8.250 nan 0.000 0.521 151 L N 1.873 123.121 121.223 0.042 0.000 2.456 151 L HA 0.224 4.564 4.340 0.001 0.000 0.257 151 L C -2.054 174.845 176.870 0.049 0.000 1.162 151 L CA -2.236 52.632 54.840 0.046 0.000 0.808 151 L CB -0.086 42.023 42.059 0.083 0.000 1.136 151 L HN -0.143 nan 8.230 nan 0.000 0.466 152 P HA 0.078 nan 4.420 nan 0.000 0.269 152 P C -0.103 177.242 177.300 0.076 0.000 1.209 152 P CA -0.197 62.935 63.100 0.055 0.000 0.776 152 P CB 0.553 32.283 31.700 0.051 0.000 0.876 153 K N 1.421 121.863 120.400 0.070 0.000 2.152 153 K HA -0.140 4.180 4.320 0.001 0.000 0.206 153 K C 1.540 178.220 176.600 0.134 0.000 1.048 153 K CA 1.407 57.741 56.287 0.078 0.000 0.933 153 K CB -0.121 32.419 32.500 0.066 0.000 0.721 153 K HN 0.339 nan 8.250 nan 0.000 0.447 154 R N 0.685 121.272 120.500 0.145 0.000 2.319 154 R HA 0.057 4.398 4.340 0.001 0.000 0.204 154 R C -0.318 176.137 176.300 0.258 0.000 0.954 154 R CA -0.037 56.178 56.100 0.191 0.000 1.066 154 R CB 0.305 30.667 30.300 0.104 0.000 0.991 154 R HN -0.082 nan 8.270 nan 0.000 0.486 155 V N 1.844 121.908 119.914 0.251 0.000 2.406 155 V HA 0.101 4.221 4.120 0.001 0.000 0.272 155 V C 0.269 176.579 176.094 0.360 0.000 1.043 155 V CA -0.355 62.112 62.300 0.277 0.000 0.915 155 V CB 0.890 32.841 31.823 0.213 0.000 0.988 155 V HN 0.268 nan 8.190 nan 0.000 0.466 156 H N 4.893 124.048 119.070 0.142 0.000 2.502 156 H HA 0.534 5.090 4.556 0.001 0.000 0.338 156 H C -0.818 174.590 175.328 0.133 0.000 1.155 156 H CA -0.937 55.186 56.048 0.124 0.000 1.237 156 H CB 2.346 32.164 29.762 0.094 0.000 1.534 156 H HN 0.360 nan 8.280 nan 0.000 0.523 157 I N 2.510 123.174 120.570 0.158 0.000 2.389 157 I HA 0.084 4.255 4.170 0.001 0.000 0.288 157 I C 0.146 176.321 176.117 0.097 0.000 0.999 157 I CA -0.309 61.032 61.300 0.069 0.000 1.129 157 I CB 1.294 39.304 38.000 0.017 0.000 1.288 157 I HN 0.564 nan 8.210 nan 0.000 0.444 158 N N 6.079 124.843 118.700 0.107 0.000 2.425 158 N HA 0.365 5.105 4.740 0.001 0.000 0.268 158 N C -1.252 174.351 175.510 0.156 0.000 0.991 158 N CA -0.356 52.773 53.050 0.131 0.000 0.931 158 N CB 1.880 40.437 38.487 0.117 0.000 1.130 158 N HN 0.271 nan 8.380 nan 0.000 0.493 159 V N 4.701 124.726 119.914 0.184 0.000 2.348 159 V HA 0.365 4.485 4.120 0.001 0.000 0.270 159 V C 0.280 176.517 176.094 0.239 0.000 1.037 159 V CA -0.444 61.992 62.300 0.227 0.000 0.872 159 V CB 0.603 32.565 31.823 0.232 0.000 1.002 159 V HN 0.583 nan 8.190 nan 0.000 0.464 160 R N 3.170 123.812 120.500 0.237 0.000 2.343 160 R HA 0.639 4.979 4.340 0.001 0.000 0.320 160 R C 0.300 176.635 176.300 0.058 0.000 0.956 160 R CA -0.370 55.803 56.100 0.121 0.000 0.836 160 R CB 2.089 32.435 30.300 0.076 0.000 1.151 160 R HN 0.859 nan 8.270 nan 0.000 0.450 161 G N 2.414 111.144 108.800 -0.117 0.000 2.410 161 G HA2 0.664 4.624 3.960 0.001 0.000 0.330 161 G HA3 0.664 4.624 3.960 0.001 0.000 0.330 161 G C -0.993 173.638 174.900 -0.449 0.000 1.142 161 G CA -0.288 44.750 45.100 -0.103 0.000 0.902 161 G HN 0.378 nan 8.290 nan 0.000 0.491 162 F N -0.664 119.333 119.950 0.079 0.000 2.645 162 F HA 0.674 5.202 4.527 0.001 0.000 0.310 162 F C 0.450 176.244 175.800 -0.011 0.000 1.102 162 F CA -0.747 57.285 58.000 0.053 0.000 0.952 162 F CB 2.794 41.825 39.000 0.052 0.000 1.326 162 F HN 0.702 nan 8.300 nan 0.000 0.456 163 T N -2.453 112.200 114.554 0.165 0.000 2.887 163 T HA 0.595 4.945 4.350 0.001 0.000 0.292 163 T C -1.031 173.667 174.700 -0.003 0.000 1.087 163 T CA -0.915 61.218 62.100 0.055 0.000 1.009 163 T CB 1.848 70.739 68.868 0.038 0.000 1.203 163 T HN 0.553 nan 8.240 nan 0.000 0.518 164 D N -0.207 120.175 120.400 -0.030 0.000 2.414 164 D HA 0.224 4.865 4.640 0.001 0.000 0.251 164 D C 0.318 176.468 176.300 -0.250 0.000 1.252 164 D CA -0.496 53.457 54.000 -0.079 0.000 0.999 164 D CB 0.139 40.926 40.800 -0.021 0.000 1.093 164 D HN 0.677 nan 8.370 nan 0.000 0.515 165 D N -2.230 118.041 120.400 -0.216 0.000 2.460 165 D HA 0.046 4.686 4.640 0.001 0.000 0.229 165 D C -0.307 175.908 176.300 -0.141 0.000 1.170 165 D CA -0.492 53.316 54.000 -0.320 0.000 0.827 165 D CB -0.884 39.808 40.800 -0.179 0.000 0.973 165 D HN 0.157 nan 8.370 nan 0.000 0.496 166 T N 2.958 117.492 114.554 -0.032 0.000 2.784 166 T HA 0.173 4.523 4.350 0.001 0.000 0.291 166 T C -2.329 172.524 174.700 0.256 0.000 0.942 166 T CA -0.864 61.297 62.100 0.101 0.000 1.161 166 T CB 0.786 69.713 68.868 0.098 0.000 0.885 166 T HN 0.109 nan 8.240 nan 0.000 0.534 167 P HA 0.050 nan 4.420 nan 0.000 0.264 167 P C -0.184 177.168 177.300 0.087 0.000 1.183 167 P CA 0.045 63.236 63.100 0.151 0.000 0.763 167 P CB 0.373 32.123 31.700 0.083 0.000 0.807 168 L N 3.197 124.415 121.223 -0.009 0.000 2.719 168 L HA 0.150 4.491 4.340 0.001 0.000 0.236 168 L C -0.165 176.697 176.870 -0.013 0.000 1.285 168 L CA -0.671 54.147 54.840 -0.037 0.000 1.222 168 L CB -0.086 41.885 42.059 -0.148 0.000 1.493 168 L HN 0.121 nan 8.230 nan 0.000 0.415 169 V N 1.029 120.949 119.914 0.009 0.000 2.585 169 V HA 0.088 4.208 4.120 0.001 0.000 0.296 169 V C 1.321 177.418 176.094 0.005 0.000 1.035 169 V CA -0.008 62.297 62.300 0.007 0.000 1.084 169 V CB 0.404 32.236 31.823 0.014 0.000 0.953 169 V HN 0.755 nan 8.190 nan 0.000 0.483 170 K N 2.439 122.837 120.400 -0.002 0.000 3.679 170 K HA -0.211 4.109 4.320 0.001 0.000 0.274 170 K C 0.455 177.049 176.600 -0.010 0.000 0.839 170 K CA 1.432 57.714 56.287 -0.008 0.000 0.663 170 K CB -2.409 30.088 32.500 -0.006 0.000 1.638 170 K HN 1.265 nan 8.250 nan 0.000 0.443 171 T N -3.762 110.785 114.554 -0.011 0.000 2.889 171 T HA 0.613 4.963 4.350 0.001 0.000 0.278 171 T C 1.425 176.081 174.700 -0.074 0.000 0.995 171 T CA -0.232 61.855 62.100 -0.022 0.000 0.966 171 T CB 1.395 70.279 68.868 0.026 0.000 1.237 171 T HN 0.620 nan 8.240 nan 0.000 0.591 172 R N -0.738 119.660 120.500 -0.170 0.000 2.153 172 R HA 0.190 4.531 4.340 0.001 0.000 0.218 172 R C 0.001 176.093 176.300 -0.347 0.000 1.072 172 R CA 0.350 56.269 56.100 -0.302 0.000 0.990 172 R CB -0.634 29.394 30.300 -0.453 0.000 0.889 172 R HN 0.480 nan 8.270 nan 0.000 0.452 173 F N 2.289 122.220 119.950 -0.031 0.000 2.427 173 F HA 0.207 4.734 4.527 0.001 0.000 0.352 173 F C 1.162 176.925 175.800 -0.061 0.000 1.100 173 F CA -0.839 57.135 58.000 -0.042 0.000 1.191 173 F CB 1.177 40.148 39.000 -0.048 0.000 1.128 173 F HN -0.236 nan 8.300 nan 0.000 0.533 174 K N 1.001 121.489 120.400 0.148 0.000 2.288 174 K HA 0.013 4.334 4.320 0.001 0.000 0.201 174 K C 0.385 176.991 176.600 0.009 0.000 1.048 174 K CA 0.490 56.810 56.287 0.053 0.000 0.956 174 K CB -0.263 32.265 32.500 0.047 0.000 0.746 174 K HN 0.631 nan 8.250 nan 0.000 0.461 175 S N -1.887 113.814 115.700 0.002 0.000 2.588 175 S HA 0.318 4.788 4.470 0.001 0.000 0.269 175 S C 0.391 174.887 174.600 -0.174 0.000 1.157 175 S CA -0.800 57.342 58.200 -0.097 0.000 0.824 175 S CB 0.893 64.106 63.200 0.022 0.000 1.126 175 S HN 0.152 nan 8.310 nan 0.000 0.464 176 H N -0.121 118.901 119.070 -0.080 0.000 2.387 176 H HA -0.013 4.543 4.556 0.001 0.000 0.299 176 H C 1.053 176.278 175.328 -0.171 0.000 1.099 176 H CA 2.616 58.570 56.048 -0.157 0.000 1.315 176 H CB -0.316 29.321 29.762 -0.209 0.000 1.380 176 H HN 0.611 nan 8.280 nan 0.000 0.513 177 Y N 0.915 121.232 120.300 0.028 0.000 2.207 177 Y HA -0.201 4.350 4.550 0.001 0.000 0.287 177 Y C 2.568 178.416 175.900 -0.086 0.000 1.156 177 Y CA 1.284 59.361 58.100 -0.039 0.000 1.182 177 Y CB -0.259 38.175 38.460 -0.043 0.000 0.979 177 Y HN 0.328 nan 8.280 nan 0.000 0.521 178 E N -0.155 120.084 120.200 0.065 0.000 2.028 178 E HA -0.209 4.142 4.350 0.001 0.000 0.191 178 E C 2.200 178.601 176.600 -0.332 0.000 0.988 178 E CA 1.087 57.473 56.400 -0.024 0.000 0.799 178 E CB -0.347 29.407 29.700 0.090 0.000 0.755 178 E HN 0.313 nan 8.360 nan 0.000 0.447 179 L N 1.237 122.117 121.223 -0.571 0.000 1.990 179 L HA -0.208 4.133 4.340 0.001 0.000 0.213 179 L C 2.257 178.814 176.870 -0.522 0.000 1.072 179 L CA 2.536 56.796 54.840 -0.965 0.000 0.755 179 L CB -0.922 40.788 42.059 -0.582 0.000 0.889 179 L HN 0.115 nan 8.230 nan 0.000 0.432 180 A N -0.655 122.014 122.820 -0.252 0.000 1.933 180 A HA -0.079 4.241 4.320 0.001 0.000 0.218 180 A C 2.455 179.988 177.584 -0.086 0.000 1.175 180 A CA 1.929 53.876 52.037 -0.150 0.000 0.628 180 A CB -1.201 17.761 19.000 -0.063 0.000 0.814 180 A HN 0.646 nan 8.150 nan 0.000 0.444 181 A N 0.253 123.053 122.820 -0.034 0.000 1.902 181 A HA -0.212 4.108 4.320 0.001 0.000 0.217 181 A C 2.004 179.619 177.584 0.052 0.000 1.181 181 A CA 1.647 53.743 52.037 0.099 0.000 0.623 181 A CB -0.703 18.372 19.000 0.126 0.000 0.818 181 A HN 0.667 nan 8.150 nan 0.000 0.443 182 N N -0.831 117.820 118.700 -0.082 0.000 2.142 182 N HA -0.126 4.614 4.740 0.001 0.000 0.186 182 N C 2.006 177.502 175.510 -0.024 0.000 1.023 182 N CA 1.134 54.174 53.050 -0.018 0.000 0.852 182 N CB -0.198 38.259 38.487 -0.051 0.000 0.998 182 N HN 0.440 nan 8.380 nan 0.000 0.424 183 R N 0.948 121.349 120.500 -0.166 0.000 2.096 183 R HA -0.116 4.225 4.340 0.001 0.000 0.240 183 R C 2.296 178.615 176.300 0.032 0.000 1.139 183 R CA 1.734 57.724 56.100 -0.183 0.000 0.952 183 R CB -0.244 29.750 30.300 -0.509 0.000 0.854 183 R HN 0.202 nan 8.270 nan 0.000 0.436 184 A N -0.267 122.588 122.820 0.057 0.000 1.897 184 A HA -0.184 4.137 4.320 0.001 0.000 0.215 184 A C 1.959 179.566 177.584 0.038 0.000 1.181 184 A CA 1.088 53.216 52.037 0.151 0.000 0.620 184 A CB -0.678 18.478 19.000 0.261 0.000 0.821 184 A HN 0.500 nan 8.150 nan 0.000 0.443 185 Y N 0.755 120.881 120.300 -0.290 0.000 2.145 185 Y HA -0.187 4.363 4.550 0.001 0.000 0.286 185 Y C 2.435 178.165 175.900 -0.283 0.000 1.145 185 Y CA 1.972 59.694 58.100 -0.630 0.000 1.148 185 Y CB -0.365 37.612 38.460 -0.804 0.000 0.981 185 Y HN 0.220 nan 8.280 nan 0.000 0.507 186 R N -0.486 119.788 120.500 -0.377 0.000 2.073 186 R HA -0.141 4.200 4.340 0.001 0.000 0.234 186 R C 2.236 178.382 176.300 -0.257 0.000 1.134 186 R CA 1.769 57.651 56.100 -0.363 0.000 0.952 186 R CB -0.845 29.406 30.300 -0.081 0.000 0.850 186 R HN 0.298 nan 8.270 nan 0.000 0.433 187 V N 1.597 121.452 119.914 -0.099 0.000 2.392 187 V HA -0.299 3.822 4.120 0.001 0.000 0.249 187 V C 2.440 178.456 176.094 -0.131 0.000 1.059 187 V CA 1.800 64.044 62.300 -0.093 0.000 1.051 187 V CB -0.448 31.391 31.823 0.026 0.000 0.658 187 V HN 0.379 nan 8.190 nan 0.000 0.455 188 M N -0.305 119.219 119.600 -0.128 0.000 2.117 188 M HA -0.246 4.235 4.480 0.001 0.000 0.262 188 M C 2.335 178.530 176.300 -0.175 0.000 1.065 188 M CA 2.069 57.309 55.300 -0.100 0.000 1.114 188 M CB -0.242 32.332 32.600 -0.044 0.000 1.361 188 M HN 0.243 nan 8.290 nan 0.000 0.408 189 K N -0.465 119.731 120.400 -0.341 0.000 2.097 189 K HA -0.124 4.196 4.320 0.001 0.000 0.206 189 K C 1.530 177.981 176.600 -0.249 0.000 1.049 189 K CA 1.536 57.615 56.287 -0.346 0.000 0.933 189 K CB 0.010 32.169 32.500 -0.568 0.000 0.717 189 K HN 0.287 nan 8.250 nan 0.000 0.442 190 V N 1.599 121.373 119.914 -0.233 0.000 2.453 190 V HA -0.206 3.914 4.120 0.001 0.000 0.247 190 V C 2.267 178.281 176.094 -0.134 0.000 1.048 190 V CA 1.255 63.422 62.300 -0.220 0.000 1.049 190 V CB -0.328 31.405 31.823 -0.150 0.000 0.672 190 V HN 0.314 nan 8.190 nan 0.000 0.457 191 L N -0.518 120.666 121.223 -0.066 0.000 2.013 191 L HA -0.239 4.101 4.340 0.001 0.000 0.212 191 L C 2.379 179.252 176.870 0.005 0.000 1.073 191 L CA 1.899 56.748 54.840 0.016 0.000 0.753 191 L CB -0.475 41.589 42.059 0.007 0.000 0.890 191 L HN 0.277 nan 8.230 nan 0.000 0.432 192 I N -0.750 119.787 120.570 -0.054 0.000 2.179 192 I HA -0.333 3.837 4.170 0.001 0.000 0.242 192 I C 2.732 178.793 176.117 -0.094 0.000 1.088 192 I CA 1.342 62.609 61.300 -0.056 0.000 1.357 192 I CB -0.404 37.559 38.000 -0.062 0.000 1.051 192 I HN 0.391 nan 8.210 nan 0.000 0.409 193 Q N 0.795 120.481 119.800 -0.191 0.000 2.197 193 Q HA -0.244 4.097 4.340 0.001 0.000 0.207 193 Q C 1.642 177.444 176.000 -0.330 0.000 0.984 193 Q CA 1.850 57.479 55.803 -0.291 0.000 0.869 193 Q CB -0.192 28.292 28.738 -0.422 0.000 0.906 193 Q HN 0.612 nan 8.270 nan 0.000 0.426 194 Y N -1.149 119.124 120.300 -0.046 0.000 2.477 194 Y HA 0.176 4.727 4.550 0.001 0.000 0.303 194 Y C 1.394 177.280 175.900 -0.023 0.000 1.202 194 Y CA 0.162 58.241 58.100 -0.035 0.000 1.282 194 Y CB 0.637 39.072 38.460 -0.041 0.000 1.071 194 Y HN 0.389 nan 8.280 nan 0.000 0.510 195 G N -0.554 108.289 108.800 0.073 0.000 2.184 195 G HA2 -0.248 3.713 3.960 0.001 0.000 0.206 195 G HA3 -0.248 3.713 3.960 0.001 0.000 0.206 195 G C -0.123 174.800 174.900 0.038 0.000 0.995 195 G CA -0.177 44.953 45.100 0.049 0.000 0.651 195 G HN 0.049 nan 8.290 nan 0.000 0.511 196 V N 2.050 121.990 119.914 0.042 0.000 2.585 196 V HA 0.221 4.341 4.120 0.001 0.000 0.296 196 V C 1.061 177.161 176.094 0.011 0.000 1.035 196 V CA -0.573 61.745 62.300 0.030 0.000 1.084 196 V CB 1.321 33.166 31.823 0.037 0.000 0.953 196 V HN 0.430 nan 8.190 nan 0.000 0.483 197 N N 6.601 125.303 118.700 0.003 0.000 2.434 197 N HA 0.041 4.781 4.740 0.001 0.000 0.268 197 N C -1.525 173.977 175.510 -0.015 0.000 1.256 197 N CA -1.136 51.909 53.050 -0.008 0.000 0.914 197 N CB 1.598 40.075 38.487 -0.016 0.000 1.088 197 N HN 0.351 nan 8.380 nan 0.000 0.478 198 P HA -0.157 nan 4.420 nan 0.000 0.217 198 P C 0.953 178.258 177.300 0.007 0.000 1.151 198 P CA 1.225 64.334 63.100 0.014 0.000 0.849 198 P CB 0.227 31.943 31.700 0.026 0.000 0.787 199 N N -0.813 117.882 118.700 -0.008 0.000 2.364 199 N HA -0.165 4.575 4.740 0.001 0.000 0.183 199 N C 1.375 176.797 175.510 -0.147 0.000 1.022 199 N CA 1.036 54.078 53.050 -0.012 0.000 0.883 199 N CB -0.358 38.135 38.487 0.010 0.000 0.965 199 N HN 0.226 nan 8.380 nan 0.000 0.438 200 Q N -0.835 118.817 119.800 -0.247 0.000 2.280 200 Q HA 0.243 4.583 4.340 0.001 0.000 0.201 200 Q C -0.503 175.369 176.000 -0.213 0.000 0.890 200 Q CA 0.017 55.495 55.803 -0.541 0.000 0.947 200 Q CB 0.684 29.215 28.738 -0.345 0.000 1.081 200 Q HN 0.336 nan 8.270 nan 0.000 0.502 201 L N 0.040 121.237 121.223 -0.042 0.000 2.341 201 L HA 0.550 4.891 4.340 0.001 0.000 0.267 201 L C -0.207 176.736 176.870 0.122 0.000 1.009 201 L CA -0.614 54.261 54.840 0.058 0.000 0.819 201 L CB 2.104 44.202 42.059 0.064 0.000 1.323 201 L HN -0.009 nan 8.230 nan 0.000 0.425 202 S N 0.643 116.436 115.700 0.155 0.000 2.636 202 S HA 0.750 5.221 4.470 0.001 0.000 0.268 202 S C -1.288 173.461 174.600 0.248 0.000 1.159 202 S CA -0.806 57.502 58.200 0.180 0.000 0.815 202 S CB 1.886 65.132 63.200 0.077 0.000 1.130 202 S HN 0.479 nan 8.310 nan 0.000 0.471 203 F N -0.665 119.325 119.950 0.065 0.000 2.578 203 F HA 0.933 5.460 4.527 0.001 0.000 0.311 203 F C -0.935 174.880 175.800 0.025 0.000 1.094 203 F CA -0.699 57.341 58.000 0.067 0.000 0.923 203 F CB 1.713 40.777 39.000 0.106 0.000 1.230 203 F HN 0.637 nan 8.300 nan 0.000 0.450 204 S N 1.174 116.888 115.700 0.023 0.000 2.548 204 S HA 0.605 5.075 4.470 0.001 0.000 0.286 204 S C -1.149 173.423 174.600 -0.048 0.000 1.098 204 S CA -0.946 57.169 58.200 -0.141 0.000 0.930 204 S CB 1.695 64.823 63.200 -0.119 0.000 1.070 204 S HN 0.852 nan 8.310 nan 0.000 0.480 205 S N 0.961 116.558 115.700 -0.172 0.000 2.429 205 S HA 0.463 4.933 4.470 0.001 0.000 0.302 205 S C -0.661 173.821 174.600 -0.196 0.000 1.115 205 S CA -0.465 57.679 58.200 -0.093 0.000 1.095 205 S CB 0.087 63.291 63.200 0.007 0.000 0.987 205 S HN 0.686 nan 8.310 nan 0.000 0.474 206 Y N 4.049 124.215 120.300 -0.224 0.000 2.458 206 Y HA 0.290 4.840 4.550 0.001 0.000 0.256 206 Y C 1.861 177.780 175.900 0.032 0.000 1.159 206 Y CA 0.338 58.367 58.100 -0.119 0.000 1.261 206 Y CB 0.135 38.334 38.460 -0.435 0.000 1.119 206 Y HN 1.053 nan 8.280 nan 0.000 0.524 207 G N 0.964 109.810 108.800 0.077 0.000 2.582 207 G HA2 -0.408 3.552 3.960 0.001 0.000 0.288 207 G HA3 -0.408 3.552 3.960 0.001 0.000 0.288 207 G C 1.078 175.936 174.900 -0.071 0.000 1.247 207 G CA 0.624 45.607 45.100 -0.196 0.000 0.972 207 G HN 0.585 nan 8.290 nan 0.000 0.557 208 S N 0.100 115.687 115.700 -0.188 0.000 2.671 208 S HA 0.412 4.883 4.470 0.001 0.000 0.220 208 S C 1.052 175.632 174.600 -0.033 0.000 0.951 208 S CA 1.113 59.221 58.200 -0.154 0.000 0.932 208 S CB -0.538 62.416 63.200 -0.409 0.000 0.777 208 S HN 1.885 nan 8.310 nan 0.000 0.508 209 T N 0.034 114.623 114.554 0.058 0.000 2.849 209 T HA 0.369 4.720 4.350 0.001 0.000 0.284 209 T C 0.259 175.093 174.700 0.223 0.000 1.004 209 T CA -0.587 61.590 62.100 0.128 0.000 1.021 209 T CB 0.149 69.131 68.868 0.189 0.000 1.013 209 T HN 0.346 nan 8.240 nan 0.000 0.527 210 N N 0.763 119.550 118.700 0.146 0.000 2.758 210 N HA -0.091 4.649 4.740 0.001 0.000 0.248 210 N C -2.530 172.961 175.510 -0.032 0.000 1.076 210 N CA 0.349 53.452 53.050 0.089 0.000 0.696 210 N CB -1.140 37.455 38.487 0.181 0.000 0.979 210 N HN 0.662 nan 8.380 nan 0.000 0.550 211 P HA 0.158 nan 4.420 nan 0.000 0.275 211 P C 1.363 178.596 177.300 -0.112 0.000 1.228 211 P CA -0.371 62.685 63.100 -0.073 0.000 0.786 211 P CB 0.841 32.517 31.700 -0.040 0.000 0.927 212 I N 0.510 120.992 120.570 -0.147 0.000 2.315 212 I HA -0.105 4.065 4.170 0.001 0.000 0.248 212 I C 1.278 177.348 176.117 -0.078 0.000 1.117 212 I CA 1.277 62.499 61.300 -0.130 0.000 1.404 212 I CB -0.174 37.745 38.000 -0.135 0.000 1.071 212 I HN 0.420 nan 8.210 nan 0.000 0.419 213 A N -0.061 122.723 122.820 -0.061 0.000 2.527 213 A HA 0.655 4.975 4.320 0.001 0.000 0.293 213 A C -2.553 175.012 177.584 -0.032 0.000 1.117 213 A CA -1.398 50.615 52.037 -0.041 0.000 0.723 213 A CB 0.675 19.654 19.000 -0.035 0.000 1.313 213 A HN -0.173 nan 8.150 nan 0.000 0.411 214 P HA 0.050 nan 4.420 nan 0.000 0.265 214 P C -0.359 176.930 177.300 -0.018 0.000 1.187 214 P CA 0.471 63.559 63.100 -0.019 0.000 0.766 214 P CB 0.150 31.841 31.700 -0.014 0.000 0.820 215 N N 1.320 120.009 118.700 -0.019 0.000 2.623 215 N HA -0.028 4.713 4.740 0.001 0.000 0.263 215 N C 0.570 176.075 175.510 -0.010 0.000 1.218 215 N CA -0.138 52.901 53.050 -0.018 0.000 0.949 215 N CB -0.144 38.326 38.487 -0.028 0.000 1.270 215 N HN 0.480 nan 8.380 nan 0.000 0.507 216 D N -1.489 118.906 120.400 -0.007 0.000 2.338 216 D HA -0.038 4.603 4.640 0.001 0.000 0.224 216 D C 0.901 177.202 176.300 0.001 0.000 0.967 216 D CA 0.504 54.502 54.000 -0.003 0.000 0.896 216 D CB -0.170 40.627 40.800 -0.004 0.000 1.028 216 D HN 0.155 nan 8.370 nan 0.000 0.493 217 S N -1.084 114.617 115.700 0.001 0.000 2.798 217 S HA 0.423 4.894 4.470 0.001 0.000 0.312 217 S C 0.753 175.358 174.600 0.008 0.000 1.122 217 S CA -0.768 57.434 58.200 0.004 0.000 0.949 217 S CB 1.308 64.510 63.200 0.003 0.000 1.235 217 S HN 0.028 nan 8.310 nan 0.000 0.552 218 L N 0.981 122.211 121.223 0.011 0.000 2.095 218 L HA 0.226 4.567 4.340 0.001 0.000 0.204 218 L C 2.421 179.301 176.870 0.017 0.000 1.080 218 L CA 1.884 56.734 54.840 0.017 0.000 0.759 218 L CB -1.247 40.823 42.059 0.019 0.000 0.914 218 L HN 0.856 nan 8.230 nan 0.000 0.439 219 E N -0.183 120.024 120.200 0.011 0.000 2.049 219 E HA -0.232 4.119 4.350 0.001 0.000 0.198 219 E C 2.047 178.650 176.600 0.006 0.000 1.007 219 E CA 1.661 58.065 56.400 0.008 0.000 0.809 219 E CB -0.260 29.440 29.700 0.001 0.000 0.749 219 E HN 0.416 nan 8.360 nan 0.000 0.450 220 N N 0.148 118.849 118.700 0.001 0.000 2.058 220 N HA -0.116 4.624 4.740 0.001 0.000 0.191 220 N C 1.743 177.254 175.510 0.000 0.000 1.037 220 N CA 1.070 54.117 53.050 -0.004 0.000 0.848 220 N CB -0.242 38.241 38.487 -0.008 0.000 1.021 220 N HN 0.086 nan 8.380 nan 0.000 0.422 221 R N 0.369 120.873 120.500 0.006 0.000 2.103 221 R HA -0.075 4.266 4.340 0.001 0.000 0.242 221 R C 2.290 178.607 176.300 0.029 0.000 1.142 221 R CA 1.115 57.222 56.100 0.012 0.000 0.960 221 R CB -0.292 30.017 30.300 0.016 0.000 0.858 221 R HN 0.295 nan 8.270 nan 0.000 0.439 222 M N 0.584 120.207 119.600 0.037 0.000 2.108 222 M HA -0.210 4.271 4.480 0.001 0.000 0.261 222 M C 1.728 178.063 176.300 0.058 0.000 1.066 222 M CA 1.698 57.033 55.300 0.058 0.000 1.107 222 M CB 0.018 32.649 32.600 0.051 0.000 1.356 222 M HN -0.143 nan 8.290 nan 0.000 0.406 223 K N 0.612 121.028 120.400 0.028 0.000 2.218 223 K HA -0.119 4.201 4.320 0.001 0.000 0.205 223 K C 1.353 177.960 176.600 0.013 0.000 1.046 223 K CA 1.279 57.573 56.287 0.012 0.000 0.933 223 K CB -0.238 32.253 32.500 -0.015 0.000 0.728 223 K HN 0.384 nan 8.250 nan 0.000 0.454 224 N N 0.291 119.001 118.700 0.017 0.000 2.446 224 N HA -0.037 4.703 4.740 0.001 0.000 0.179 224 N C -0.472 175.089 175.510 0.085 0.000 1.054 224 N CA 0.414 53.471 53.050 0.011 0.000 0.905 224 N CB -0.061 38.423 38.487 -0.005 0.000 0.973 224 N HN 0.223 nan 8.380 nan 0.000 0.448 225 N N 1.960 120.734 118.700 0.123 0.000 2.605 225 N HA 0.068 4.808 4.740 0.001 0.000 0.258 225 N C -0.171 175.550 175.510 0.352 0.000 1.156 225 N CA -0.206 52.955 53.050 0.186 0.000 1.008 225 N CB 0.420 39.012 38.487 0.175 0.000 1.354 225 N HN 0.165 nan 8.380 nan 0.000 0.509 226 R N 0.105 120.829 120.500 0.372 0.000 2.692 226 R HA 0.480 4.820 4.340 0.001 0.000 0.269 226 R C -2.188 174.461 176.300 0.583 0.000 1.030 226 R CA -0.634 55.763 56.100 0.496 0.000 0.882 226 R CB 0.625 31.077 30.300 0.253 0.000 1.250 226 R HN 0.002 nan 8.270 nan 0.000 0.465 227 V N 1.450 121.750 119.914 0.643 0.000 2.555 227 V HA 0.471 4.592 4.120 0.001 0.000 0.302 227 V C -0.279 176.062 176.094 0.411 0.000 1.038 227 V CA -0.668 61.983 62.300 0.585 0.000 0.887 227 V CB 1.823 34.035 31.823 0.648 0.000 0.991 227 V HN 0.743 nan 8.190 nan 0.000 0.434 228 E N 3.511 123.960 120.200 0.416 0.000 2.222 228 E HA 0.575 4.926 4.350 0.001 0.000 0.267 228 E C -0.920 175.833 176.600 0.255 0.000 0.884 228 E CA -0.736 55.806 56.400 0.237 0.000 0.764 228 E CB 2.825 32.728 29.700 0.339 0.000 1.169 228 E HN 0.721 nan 8.360 nan 0.000 0.413 229 I N -0.511 120.077 120.570 0.030 0.000 2.359 229 I HA 0.517 4.687 4.170 0.001 0.000 0.294 229 I C -1.161 174.863 176.117 -0.154 0.000 0.987 229 I CA -0.440 60.855 61.300 -0.009 0.000 1.225 229 I CB 0.531 38.467 38.000 -0.107 0.000 1.366 229 I HN 0.249 nan 8.210 nan 0.000 0.466 230 F N 5.809 125.612 119.950 -0.246 0.000 2.480 230 F HA 0.604 5.132 4.527 0.001 0.000 0.329 230 F C -0.477 175.126 175.800 -0.328 0.000 1.091 230 F CA -0.426 57.450 58.000 -0.207 0.000 0.972 230 F CB 1.648 40.633 39.000 -0.024 0.000 1.150 230 F HN 0.309 nan 8.300 nan 0.000 0.467 231 F N 1.185 121.235 119.950 0.166 0.000 2.404 231 F HA 0.436 4.963 4.527 0.001 0.000 0.339 231 F C 0.406 176.309 175.800 0.172 0.000 1.105 231 F CA -0.616 57.470 58.000 0.144 0.000 1.087 231 F CB 1.689 40.733 39.000 0.074 0.000 1.143 231 F HN 0.249 nan 8.300 nan 0.000 0.491 232 S N 2.261 118.160 115.700 0.332 0.000 2.530 232 S HA 0.651 5.122 4.470 0.001 0.000 0.322 232 S C -0.634 174.093 174.600 0.212 0.000 1.085 232 S CA -0.233 58.111 58.200 0.239 0.000 1.096 232 S CB 0.848 64.161 63.200 0.188 0.000 0.988 232 S HN 0.796 nan 8.310 nan 0.000 0.466 233 T N 3.071 117.721 114.554 0.160 0.000 2.932 233 T HA 0.440 4.791 4.350 0.001 0.000 0.318 233 T C -1.271 173.476 174.700 0.078 0.000 1.265 233 T CA -0.718 61.455 62.100 0.120 0.000 1.036 233 T CB 1.243 70.177 68.868 0.110 0.000 1.209 233 T HN 0.765 nan 8.240 nan 0.000 0.484 234 D N 2.518 122.952 120.400 0.057 0.000 2.414 234 D HA 0.517 5.158 4.640 0.001 0.000 0.251 234 D C 1.567 177.885 176.300 0.030 0.000 1.252 234 D CA 0.015 54.038 54.000 0.038 0.000 0.999 234 D CB 0.263 41.081 40.800 0.030 0.000 1.093 234 D HN 0.572 nan 8.370 nan 0.000 0.515 235 A N 0.078 122.909 122.820 0.020 0.000 1.969 235 A HA -0.186 4.134 4.320 0.001 0.000 0.218 235 A C 1.857 179.443 177.584 0.004 0.000 1.169 235 A CA 1.157 53.200 52.037 0.009 0.000 0.635 235 A CB -0.732 18.271 19.000 0.005 0.000 0.810 235 A HN 0.564 nan 8.150 nan 0.000 0.445 236 N N 0.693 119.398 118.700 0.009 0.000 2.080 236 N HA -0.116 4.624 4.740 0.001 0.000 0.189 236 N C 0.957 176.473 175.510 0.009 0.000 1.036 236 N CA 1.534 54.588 53.050 0.007 0.000 0.846 236 N CB -0.563 37.930 38.487 0.010 0.000 1.015 236 N HN 0.358 nan 8.380 nan 0.000 0.423 237 D N 0.904 121.314 120.400 0.017 0.000 2.309 237 D HA -0.072 4.569 4.640 0.001 0.000 0.212 237 D C 2.020 178.322 176.300 0.004 0.000 0.968 237 D CA 0.098 54.109 54.000 0.018 0.000 0.882 237 D CB -0.143 40.679 40.800 0.037 0.000 0.918 237 D HN 0.194 nan 8.370 nan 0.000 0.503 238 L N 0.801 122.025 121.223 0.001 0.000 2.046 238 L HA -0.215 4.126 4.340 0.001 0.000 0.208 238 L C 2.307 179.169 176.870 -0.013 0.000 1.077 238 L CA 1.368 56.199 54.840 -0.015 0.000 0.747 238 L CB -0.256 41.796 42.059 -0.011 0.000 0.896 238 L HN 0.015 nan 8.230 nan 0.000 0.432 239 S N -0.514 115.181 115.700 -0.009 0.000 2.359 239 S HA -0.271 4.200 4.470 0.001 0.000 0.224 239 S C 1.906 176.531 174.600 0.041 0.000 1.035 239 S CA 1.452 59.657 58.200 0.010 0.000 1.018 239 S CB -0.596 62.601 63.200 -0.004 0.000 0.876 239 S HN 0.434 nan 8.310 nan 0.000 0.448 240 K N 1.152 121.560 120.400 0.013 0.000 2.063 240 K HA -0.021 4.300 4.320 0.001 0.000 0.208 240 K C 2.165 178.754 176.600 -0.019 0.000 1.048 240 K CA 1.688 57.977 56.287 0.003 0.000 0.928 240 K CB -0.570 31.930 32.500 -0.001 0.000 0.713 240 K HN 0.451 nan 8.250 nan 0.000 0.442 241 I N -0.001 120.538 120.570 -0.051 0.000 2.179 241 I HA -0.289 3.881 4.170 0.001 0.000 0.242 241 I C 2.565 178.622 176.117 -0.100 0.000 1.088 241 I CA 1.465 62.680 61.300 -0.141 0.000 1.357 241 I CB -0.529 37.284 38.000 -0.311 0.000 1.051 241 I HN 0.235 nan 8.210 nan 0.000 0.409 242 H N 1.135 120.130 119.070 -0.125 0.000 2.290 242 H HA -0.168 4.389 4.556 0.001 0.000 0.298 242 H C 2.451 177.749 175.328 -0.049 0.000 1.087 242 H CA 2.289 58.288 56.048 -0.082 0.000 1.291 242 H CB -0.046 29.678 29.762 -0.062 0.000 1.369 242 H HN 0.121 nan 8.280 nan 0.000 0.492 243 S N -0.261 115.445 115.700 0.010 0.000 2.365 243 S HA -0.171 4.299 4.470 0.001 0.000 0.225 243 S C 2.281 176.830 174.600 -0.085 0.000 1.039 243 S CA 1.622 59.801 58.200 -0.036 0.000 1.033 243 S CB -0.295 62.910 63.200 0.008 0.000 0.887 243 S HN 0.402 nan 8.310 nan 0.000 0.447 244 I N 0.953 121.479 120.570 -0.074 0.000 2.353 244 I HA -0.120 4.051 4.170 0.001 0.000 0.248 244 I C 1.969 178.027 176.117 -0.098 0.000 1.119 244 I CA 0.775 62.028 61.300 -0.079 0.000 1.417 244 I CB -0.281 37.684 38.000 -0.059 0.000 1.078 244 I HN 0.222 nan 8.210 nan 0.000 0.421 245 L N 0.061 121.238 121.223 -0.077 0.000 1.976 245 L HA -0.232 4.108 4.340 0.001 0.000 0.209 245 L C 2.211 179.073 176.870 -0.015 0.000 1.071 245 L CA 1.392 56.249 54.840 0.029 0.000 0.746 245 L CB -0.816 41.295 42.059 0.088 0.000 0.890 245 L HN 0.182 nan 8.230 nan 0.000 0.432 246 D N 0.780 121.101 120.400 -0.132 0.000 2.177 246 D HA -0.222 4.418 4.640 0.001 0.000 0.189 246 D C 1.412 177.660 176.300 -0.087 0.000 1.002 246 D CA 1.632 55.552 54.000 -0.133 0.000 0.845 246 D CB -0.417 40.236 40.800 -0.244 0.000 0.960 246 D HN 0.454 nan 8.370 nan 0.000 0.447 247 N N 0.114 118.752 118.700 -0.104 0.000 2.482 247 N HA -0.080 4.660 4.740 0.001 0.000 0.220 247 N C 0.681 176.100 175.510 -0.151 0.000 1.255 247 N CA 0.265 53.256 53.050 -0.098 0.000 0.850 247 N CB 0.612 39.054 38.487 -0.075 0.000 1.127 247 N HN 0.163 nan 8.380 nan 0.000 0.475 248 E N 0.010 120.070 120.200 -0.234 0.000 2.444 248 E HA 0.156 4.506 4.350 0.001 0.000 0.209 248 E C 0.005 176.246 176.600 -0.598 0.000 0.806 248 E CA 0.161 56.285 56.400 -0.459 0.000 1.240 248 E CB 0.116 29.426 29.700 -0.651 0.000 1.238 248 E HN 0.227 nan 8.360 nan 0.000 0.591 249 F N -0.014 119.922 119.950 -0.023 0.000 2.706 249 F HA 0.499 5.026 4.527 0.001 0.000 0.313 249 F C 0.307 176.092 175.800 -0.025 0.000 1.096 249 F CA -0.379 57.614 58.000 -0.011 0.000 1.219 249 F CB 0.423 39.422 39.000 -0.001 0.000 1.051 249 F HN -0.118 nan 8.300 nan 0.000 0.568 250 N N 0.000 118.744 118.700 0.074 0.000 1.763 250 N HA 0.000 4.740 4.740 0.001 0.000 0.220 250 N CA 0.000 53.072 53.050 0.036 0.000 0.885 250 N CB 0.000 38.503 38.487 0.027 0.000 1.341 250 N HN 0.000 nan 8.380 nan 0.000 0.667