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_A DATA FIRST_RESID 119 DATA SEQUENCE GIDPFTFENA TSDAINQDMM LYIERIAKII QKLPKRVHIN VRGFTDDTPL DATA SEQUENCE VKTRFKSHYE LAANRAYRVM KVLIQYGVNP NQLSFSSYGS TNPIAPNDSL DATA SEQUENCE ENRMKNNRVE IFFSTDANDL SKIHSILDNE F 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 3.916 3.960 -0.073 0.000 0.244 119 G C 0.000 174.764 174.900 -0.227 0.000 0.946 119 G CA 0.000 45.021 45.100 -0.132 0.000 0.502 120 I N 1.990 122.390 120.570 -0.283 0.000 2.304 120 I HA 0.290 4.416 4.170 -0.073 0.000 0.291 120 I C -0.607 175.347 176.117 -0.273 0.000 1.018 120 I CA -0.470 60.556 61.300 -0.455 0.000 1.260 120 I CB 1.408 39.090 38.000 -0.530 0.000 1.390 120 I HN 0.169 nan 8.210 nan 0.000 0.475 121 D N 8.332 128.596 120.400 -0.226 0.000 2.414 121 D HA 0.159 4.755 4.640 -0.073 0.000 0.242 121 D C -1.886 174.347 176.300 -0.111 0.000 1.129 121 D CA -0.826 53.093 54.000 -0.134 0.000 0.885 121 D CB 0.495 41.202 40.800 -0.156 0.000 1.198 121 D HN 0.228 nan 8.370 nan 0.000 0.437 122 P HA 0.184 nan 4.420 nan 0.000 0.302 122 P C -0.486 176.709 177.300 -0.175 0.000 1.301 122 P CA -0.356 62.641 63.100 -0.172 0.000 0.745 122 P CB 0.356 32.048 31.700 -0.014 0.000 1.331 123 F N -0.860 119.203 119.950 0.189 0.000 2.334 123 F HA 0.291 4.784 4.527 -0.056 0.000 0.367 123 F C 0.495 176.396 175.800 0.168 0.000 1.115 123 F CA -0.219 57.881 58.000 0.165 0.000 1.116 123 F CB -0.095 38.951 39.000 0.076 0.000 1.230 123 F HN -0.115 nan 8.300 nan 0.000 0.484 124 T N 4.226 118.938 114.554 0.264 0.000 2.744 124 T HA 0.398 4.704 4.350 -0.073 0.000 0.291 124 T C 0.028 174.830 174.700 0.170 0.000 0.957 124 T CA -0.372 61.867 62.100 0.232 0.000 1.002 124 T CB 0.354 69.305 68.868 0.137 0.000 0.919 124 T HN 0.147 nan 8.240 nan 0.000 0.468 125 F N 1.493 121.519 119.950 0.126 0.000 2.390 125 F HA 0.219 4.700 4.527 -0.077 0.000 0.307 125 F C 1.844 177.691 175.800 0.079 0.000 1.227 125 F CA -0.426 57.635 58.000 0.102 0.000 1.179 125 F CB 0.660 39.713 39.000 0.088 0.000 1.280 125 F HN 0.520 nan 8.300 nan 0.000 0.548 126 E N 0.833 121.180 120.200 0.244 0.000 2.179 126 E HA -0.082 4.224 4.350 -0.073 0.000 0.236 126 E C 0.105 176.798 176.600 0.155 0.000 0.843 126 E CA 0.327 56.820 56.400 0.154 0.000 1.245 126 E CB -0.710 29.060 29.700 0.116 0.000 1.113 126 E HN 0.631 nan 8.360 nan 0.000 0.548 127 N N 0.495 119.280 118.700 0.143 0.000 2.518 127 N HA 0.089 4.785 4.740 -0.073 0.000 0.266 127 N C 0.718 176.302 175.510 0.124 0.000 1.196 127 N CA 0.548 53.668 53.050 0.116 0.000 0.947 127 N CB 1.538 40.083 38.487 0.097 0.000 1.098 127 N HN 0.138 nan 8.380 nan 0.000 0.450 128 A N 2.103 124.980 122.820 0.094 0.000 2.032 128 A HA -0.199 4.077 4.320 -0.073 0.000 0.221 128 A C 1.824 179.438 177.584 0.049 0.000 1.165 128 A CA 2.140 54.222 52.037 0.075 0.000 0.645 128 A CB -0.901 18.140 19.000 0.068 0.000 0.807 128 A HN 0.913 nan 8.150 nan 0.000 0.453 129 T N -2.713 111.881 114.554 0.066 0.000 3.092 129 T HA 0.336 4.642 4.350 -0.073 0.000 0.258 129 T C 0.503 175.270 174.700 0.113 0.000 1.031 129 T CA 0.419 62.560 62.100 0.069 0.000 0.925 129 T CB -0.394 68.533 68.868 0.098 0.000 1.036 129 T HN 0.560 nan 8.240 nan 0.000 0.544 130 S N 1.683 117.444 115.700 0.102 0.000 2.549 130 S HA 0.513 4.939 4.470 -0.073 0.000 0.297 130 S C -0.295 174.368 174.600 0.105 0.000 1.115 130 S CA -0.706 57.599 58.200 0.175 0.000 1.059 130 S CB 1.588 64.910 63.200 0.203 0.000 1.046 130 S HN 0.317 nan 8.310 nan 0.000 0.506 131 D N 0.562 121.076 120.400 0.191 0.000 2.738 131 D HA 0.346 4.942 4.640 -0.073 0.000 0.246 131 D C 0.068 176.626 176.300 0.430 0.000 1.270 131 D CA -0.466 53.664 54.000 0.217 0.000 0.833 131 D CB -0.045 40.818 40.800 0.106 0.000 1.040 131 D HN 0.630 nan 8.370 nan 0.000 0.487 132 A N 0.637 123.704 122.820 0.410 0.000 2.290 132 A HA 0.568 4.844 4.320 -0.073 0.000 0.310 132 A C 0.080 177.734 177.584 0.117 0.000 1.202 132 A CA -0.737 51.437 52.037 0.228 0.000 0.837 132 A CB 0.477 19.570 19.000 0.155 0.000 1.139 132 A HN 0.377 nan 8.150 nan 0.000 0.509 133 I N 3.682 124.256 120.570 0.007 0.000 2.282 133 I HA 0.082 4.208 4.170 -0.073 0.000 0.290 133 I C 0.516 176.589 176.117 -0.073 0.000 1.090 133 I CA -0.455 60.763 61.300 -0.136 0.000 1.231 133 I CB 0.109 38.016 38.000 -0.155 0.000 1.434 133 I HN 0.906 nan 8.210 nan 0.000 0.487 134 N N 4.714 123.373 118.700 -0.070 0.000 2.267 134 N HA -0.092 4.604 4.740 -0.073 0.000 0.226 134 N C 0.989 176.493 175.510 -0.010 0.000 1.314 134 N CA -0.300 52.737 53.050 -0.021 0.000 0.887 134 N CB 0.652 39.133 38.487 -0.011 0.000 1.120 134 N HN 0.417 nan 8.380 nan 0.000 0.440 135 Q N 0.162 119.967 119.800 0.009 0.000 2.014 135 Q HA -0.225 4.071 4.340 -0.073 0.000 0.207 135 Q C 0.584 176.605 176.000 0.035 0.000 0.993 135 Q CA 2.510 58.325 55.803 0.021 0.000 0.850 135 Q CB -0.763 27.988 28.738 0.022 0.000 0.916 135 Q HN 0.961 nan 8.270 nan 0.000 0.417 136 D N -1.434 118.987 120.400 0.036 0.000 2.328 136 D HA -0.015 4.581 4.640 -0.073 0.000 0.226 136 D C 1.423 177.781 176.300 0.097 0.000 1.066 136 D CA 0.136 54.170 54.000 0.056 0.000 0.861 136 D CB -0.096 40.726 40.800 0.037 0.000 0.912 136 D HN 0.107 nan 8.370 nan 0.000 0.521 137 M N -0.321 119.326 119.600 0.078 0.000 2.501 137 M HA 0.184 4.620 4.480 -0.073 0.000 0.261 137 M C 1.459 177.805 176.300 0.077 0.000 1.129 137 M CA 0.737 56.107 55.300 0.117 0.000 1.126 137 M CB 0.104 32.697 32.600 -0.012 0.000 1.359 137 M HN -0.041 nan 8.290 nan 0.000 0.471 138 M N -0.507 119.128 119.600 0.059 0.000 2.132 138 M HA -0.138 4.298 4.480 -0.073 0.000 0.263 138 M C 2.224 178.614 176.300 0.149 0.000 1.065 138 M CA 1.570 56.937 55.300 0.113 0.000 1.122 138 M CB -1.426 31.245 32.600 0.119 0.000 1.365 138 M HN 0.404 nan 8.290 nan 0.000 0.411 139 L N -0.691 120.596 121.223 0.106 0.000 2.017 139 L HA -0.260 4.036 4.340 -0.073 0.000 0.208 139 L C 2.651 179.602 176.870 0.134 0.000 1.073 139 L CA 1.601 56.478 54.840 0.061 0.000 0.745 139 L CB -0.586 41.514 42.059 0.068 0.000 0.894 139 L HN 0.162 nan 8.230 nan 0.000 0.432 140 Y N 0.479 120.831 120.300 0.085 0.000 2.242 140 Y HA -0.206 4.294 4.550 -0.083 0.000 0.291 140 Y C 2.252 178.334 175.900 0.303 0.000 1.137 140 Y CA 1.493 59.710 58.100 0.195 0.000 1.181 140 Y CB -0.360 38.253 38.460 0.254 0.000 0.989 140 Y HN 0.180 nan 8.280 nan 0.000 0.527 141 I N 0.099 120.731 120.570 0.103 0.000 2.264 141 I HA -0.307 3.819 4.170 -0.073 0.000 0.248 141 I C 2.529 178.646 176.117 -0.000 0.000 1.111 141 I CA 1.832 63.065 61.300 -0.111 0.000 1.382 141 I CB -0.433 37.379 38.000 -0.315 0.000 1.060 141 I HN 0.271 nan 8.210 nan 0.000 0.418 142 E N 1.187 121.324 120.200 -0.105 0.000 2.085 142 E HA -0.255 4.051 4.350 -0.073 0.000 0.194 142 E C 2.354 178.835 176.600 -0.198 0.000 0.994 142 E CA 1.273 57.392 56.400 -0.467 0.000 0.801 142 E CB 0.091 29.240 29.700 -0.918 0.000 0.743 142 E HN 0.410 nan 8.360 nan 0.000 0.453 143 R N 0.114 120.585 120.500 -0.047 0.000 2.081 143 R HA -0.098 4.198 4.340 -0.073 0.000 0.235 143 R C 2.462 178.788 176.300 0.043 0.000 1.131 143 R CA 1.334 57.444 56.100 0.017 0.000 0.960 143 R CB -0.189 30.194 30.300 0.139 0.000 0.856 143 R HN 0.264 nan 8.270 nan 0.000 0.436 144 I N 0.711 121.326 120.570 0.074 0.000 2.226 144 I HA -0.209 3.917 4.170 -0.073 0.000 0.245 144 I C 2.442 178.621 176.117 0.104 0.000 1.100 144 I CA 1.399 62.771 61.300 0.121 0.000 1.374 144 I CB -1.214 36.880 38.000 0.157 0.000 1.057 144 I HN 0.179 nan 8.210 nan 0.000 0.413 145 A N 0.628 123.491 122.820 0.072 0.000 1.969 145 A HA -0.169 4.107 4.320 -0.073 0.000 0.218 145 A C 2.214 179.830 177.584 0.054 0.000 1.169 145 A CA 1.304 53.387 52.037 0.077 0.000 0.635 145 A CB -0.267 18.807 19.000 0.123 0.000 0.810 145 A HN 0.195 nan 8.150 nan 0.000 0.445 146 K N 0.126 120.536 120.400 0.016 0.000 2.062 146 K HA 0.061 4.337 4.320 -0.073 0.000 0.205 146 K C 1.702 178.313 176.600 0.018 0.000 1.051 146 K CA 1.030 57.318 56.287 0.001 0.000 0.941 146 K CB -0.798 31.680 32.500 -0.038 0.000 0.719 146 K HN 0.579 nan 8.250 nan 0.000 0.440 147 I N 0.846 121.436 120.570 0.033 0.000 2.118 147 I HA -0.320 3.806 4.170 -0.073 0.000 0.241 147 I C 2.176 178.346 176.117 0.088 0.000 1.070 147 I CA 1.336 62.668 61.300 0.053 0.000 1.327 147 I CB -0.337 37.725 38.000 0.103 0.000 1.034 147 I HN 0.024 nan 8.210 nan 0.000 0.405 148 I N 0.272 120.917 120.570 0.125 0.000 2.185 148 I HA -0.377 3.749 4.170 -0.073 0.000 0.246 148 I C 2.516 178.684 176.117 0.084 0.000 1.088 148 I CA 1.605 62.988 61.300 0.137 0.000 1.347 148 I CB -0.461 37.613 38.000 0.123 0.000 1.041 148 I HN 0.355 nan 8.210 nan 0.000 0.415 149 Q N 0.235 120.069 119.800 0.057 0.000 2.291 149 Q HA -0.183 4.113 4.340 -0.073 0.000 0.206 149 Q C 1.791 177.809 176.000 0.030 0.000 0.976 149 Q CA 0.973 56.798 55.803 0.037 0.000 0.875 149 Q CB -0.105 28.650 28.738 0.029 0.000 0.927 149 Q HN 0.474 nan 8.270 nan 0.000 0.450 150 K N 0.135 120.553 120.400 0.030 0.000 2.404 150 K HA 0.161 4.437 4.320 -0.073 0.000 0.194 150 K C 0.056 176.672 176.600 0.025 0.000 1.023 150 K CA -0.083 56.215 56.287 0.019 0.000 1.094 150 K CB 0.403 32.905 32.500 0.004 0.000 0.841 150 K HN 0.126 nan 8.250 nan 0.000 0.523 151 L N 1.867 123.117 121.223 0.046 0.000 2.379 151 L HA 0.310 4.606 4.340 -0.073 0.000 0.269 151 L C -2.102 174.799 176.870 0.052 0.000 1.084 151 L CA -2.334 52.538 54.840 0.053 0.000 0.802 151 L CB 0.116 42.231 42.059 0.094 0.000 1.175 151 L HN -0.140 nan 8.230 nan 0.000 0.448 152 P HA 0.077 nan 4.420 nan 0.000 0.271 152 P C -0.048 177.291 177.300 0.065 0.000 1.233 152 P CA -0.404 62.727 63.100 0.052 0.000 0.789 152 P CB 0.566 32.298 31.700 0.053 0.000 0.951 153 K N 1.118 121.553 120.400 0.060 0.000 2.155 153 K HA -0.032 4.244 4.320 -0.073 0.000 0.203 153 K C 1.680 178.350 176.600 0.117 0.000 1.052 153 K CA 1.238 57.560 56.287 0.058 0.000 0.948 153 K CB -0.233 32.296 32.500 0.050 0.000 0.728 153 K HN 0.383 nan 8.250 nan 0.000 0.448 154 R N 0.971 121.552 120.500 0.136 0.000 2.357 154 R HA 0.020 4.316 4.340 -0.073 0.000 0.202 154 R C 0.126 176.575 176.300 0.249 0.000 1.047 154 R CA 0.068 56.278 56.100 0.183 0.000 1.034 154 R CB 0.011 30.377 30.300 0.110 0.000 0.875 154 R HN -0.128 nan 8.270 nan 0.000 0.473 155 V N 1.659 121.713 119.914 0.233 0.000 2.383 155 V HA 0.132 4.208 4.120 -0.073 0.000 0.275 155 V C 0.176 176.454 176.094 0.306 0.000 1.036 155 V CA -0.471 61.985 62.300 0.262 0.000 0.889 155 V CB 1.155 33.099 31.823 0.202 0.000 0.985 155 V HN 0.239 nan 8.190 nan 0.000 0.459 156 H N 4.724 123.873 119.070 0.132 0.000 2.533 156 H HA 0.537 5.048 4.556 -0.075 0.000 0.343 156 H C -0.927 174.472 175.328 0.118 0.000 1.160 156 H CA -0.943 55.173 56.048 0.114 0.000 1.218 156 H CB 2.459 32.275 29.762 0.090 0.000 1.566 156 H HN 0.345 nan 8.280 nan 0.000 0.522 157 I N 2.457 123.120 120.570 0.155 0.000 2.362 157 I HA 0.081 4.207 4.170 -0.073 0.000 0.289 157 I C 0.300 176.476 176.117 0.098 0.000 0.994 157 I CA -0.374 60.962 61.300 0.061 0.000 1.158 157 I CB 1.053 39.051 38.000 -0.003 0.000 1.315 157 I HN 0.542 nan 8.210 nan 0.000 0.451 158 N N 6.265 125.032 118.700 0.111 0.000 2.425 158 N HA 0.375 5.071 4.740 -0.073 0.000 0.268 158 N C -1.310 174.297 175.510 0.161 0.000 0.991 158 N CA -0.304 52.831 53.050 0.141 0.000 0.931 158 N CB 1.962 40.534 38.487 0.142 0.000 1.130 158 N HN 0.275 nan 8.380 nan 0.000 0.493 159 V N 4.546 124.568 119.914 0.180 0.000 2.370 159 V HA 0.433 4.509 4.120 -0.073 0.000 0.279 159 V C 0.164 176.394 176.094 0.227 0.000 1.029 159 V CA -0.545 61.880 62.300 0.208 0.000 0.870 159 V CB 0.812 32.749 31.823 0.190 0.000 0.984 159 V HN 0.593 nan 8.190 nan 0.000 0.451 160 R N 3.017 123.649 120.500 0.220 0.000 2.439 160 R HA 0.646 4.942 4.340 -0.073 0.000 0.310 160 R C 0.181 176.441 176.300 -0.067 0.000 0.955 160 R CA -0.461 55.691 56.100 0.086 0.000 0.853 160 R CB 2.223 32.529 30.300 0.010 0.000 1.171 160 R HN 0.876 nan 8.270 nan 0.000 0.449 161 G N 2.569 111.258 108.800 -0.185 0.000 2.367 161 G HA2 0.618 4.534 3.960 -0.073 0.000 0.314 161 G HA3 0.618 4.534 3.960 -0.073 0.000 0.314 161 G C -0.925 173.611 174.900 -0.606 0.000 1.130 161 G CA -0.279 44.690 45.100 -0.218 0.000 0.864 161 G HN 0.358 nan 8.290 nan 0.000 0.486 162 F N -0.150 119.823 119.950 0.038 0.000 2.599 162 F HA 0.655 5.144 4.527 -0.065 0.000 0.311 162 F C 0.679 176.438 175.800 -0.068 0.000 1.076 162 F CA -0.819 57.179 58.000 -0.005 0.000 0.937 162 F CB 2.712 41.714 39.000 0.003 0.000 1.282 162 F HN 0.683 nan 8.300 nan 0.000 0.460 163 T N -2.852 111.758 114.554 0.094 0.000 2.804 163 T HA 0.559 4.865 4.350 -0.073 0.000 0.272 163 T C -0.786 173.938 174.700 0.040 0.000 0.986 163 T CA -0.675 61.447 62.100 0.037 0.000 0.999 163 T CB 1.896 70.801 68.868 0.061 0.000 1.307 163 T HN 0.650 nan 8.240 nan 0.000 0.586 164 D N -0.496 119.919 120.400 0.026 0.000 2.570 164 D HA 0.212 4.809 4.640 -0.073 0.000 0.266 164 D C -0.444 175.770 176.300 -0.143 0.000 1.182 164 D CA -0.404 53.578 54.000 -0.029 0.000 1.088 164 D CB 0.592 41.394 40.800 0.004 0.000 1.186 164 D HN 0.726 nan 8.370 nan 0.000 0.618 165 D N -0.650 119.665 120.400 -0.140 0.000 2.463 165 D HA 0.051 4.648 4.640 -0.073 0.000 0.224 165 D C -0.093 176.222 176.300 0.025 0.000 1.174 165 D CA -0.242 53.611 54.000 -0.245 0.000 0.829 165 D CB -0.268 40.418 40.800 -0.189 0.000 0.993 165 D HN 0.081 nan 8.370 nan 0.000 0.497 166 T N 3.459 118.098 114.554 0.142 0.000 2.867 166 T HA 0.133 4.439 4.350 -0.073 0.000 0.297 166 T C -2.303 172.536 174.700 0.231 0.000 0.989 166 T CA -0.654 61.539 62.100 0.155 0.000 1.159 166 T CB 0.736 69.669 68.868 0.109 0.000 0.928 166 T HN 0.025 nan 8.240 nan 0.000 0.538 167 P HA -0.064 nan 4.420 nan 0.000 0.263 167 P C 0.287 177.621 177.300 0.057 0.000 1.145 167 P CA 0.590 63.754 63.100 0.106 0.000 0.755 167 P CB 0.293 32.034 31.700 0.069 0.000 0.746 168 L N 2.572 123.797 121.223 0.004 0.000 2.667 168 L HA 0.118 4.414 4.340 -0.073 0.000 0.232 168 L C 1.164 178.035 176.870 0.003 0.000 1.138 168 L CA -0.387 54.432 54.840 -0.036 0.000 0.921 168 L CB 0.299 42.265 42.059 -0.155 0.000 1.180 168 L HN 0.219 nan 8.230 nan 0.000 0.487 169 V N 1.629 121.551 119.914 0.013 0.000 3.209 169 V HA -0.023 4.053 4.120 -0.073 0.000 0.305 169 V C 1.592 177.693 176.094 0.011 0.000 1.127 169 V CA 1.675 63.982 62.300 0.012 0.000 1.235 169 V CB 1.056 32.889 31.823 0.016 0.000 0.987 169 V HN 0.623 nan 8.190 nan 0.000 0.499 170 K N 1.588 121.989 120.400 0.002 0.000 3.577 170 K HA -0.259 4.017 4.320 -0.073 0.000 0.300 170 K C 0.619 177.212 176.600 -0.010 0.000 1.235 170 K CA 2.485 58.771 56.287 -0.002 0.000 1.028 170 K CB -3.107 29.398 32.500 0.008 0.000 1.306 170 K HN 1.882 nan 8.250 nan 0.000 0.432 171 T N -2.754 111.797 114.554 -0.006 0.000 2.927 171 T HA 0.557 4.863 4.350 -0.073 0.000 0.281 171 T C 1.248 175.878 174.700 -0.118 0.000 0.998 171 T CA 0.010 62.091 62.100 -0.031 0.000 1.019 171 T CB 1.651 70.570 68.868 0.085 0.000 1.061 171 T HN 0.739 nan 8.240 nan 0.000 0.518 172 R N -0.190 120.132 120.500 -0.297 0.000 2.237 172 R HA 0.072 4.368 4.340 -0.073 0.000 0.219 172 R C -0.316 175.779 176.300 -0.342 0.000 1.080 172 R CA 0.434 56.313 56.100 -0.368 0.000 0.995 172 R CB -0.617 29.394 30.300 -0.482 0.000 0.875 172 R HN 0.481 nan 8.270 nan 0.000 0.462 173 F N 2.364 122.285 119.950 -0.048 0.000 2.438 173 F HA 0.256 4.741 4.527 -0.070 0.000 0.360 173 F C 1.069 176.823 175.800 -0.076 0.000 1.118 173 F CA -0.570 57.392 58.000 -0.063 0.000 1.164 173 F CB 1.378 40.326 39.000 -0.087 0.000 1.131 173 F HN -0.186 nan 8.300 nan 0.000 0.527 174 K N 1.070 121.539 120.400 0.114 0.000 2.525 174 K HA 0.034 4.310 4.320 -0.073 0.000 0.192 174 K C 0.262 176.893 176.600 0.052 0.000 1.029 174 K CA 0.392 56.712 56.287 0.055 0.000 1.029 174 K CB 0.125 32.649 32.500 0.041 0.000 0.814 174 K HN 0.666 nan 8.250 nan 0.000 0.503 175 S N -2.223 113.509 115.700 0.054 0.000 2.587 175 S HA 0.187 4.613 4.470 -0.073 0.000 0.269 175 S C 0.283 174.854 174.600 -0.049 0.000 1.154 175 S CA -1.015 57.212 58.200 0.044 0.000 0.824 175 S CB 0.668 63.966 63.200 0.164 0.000 1.118 175 S HN 0.112 nan 8.310 nan 0.000 0.462 176 H N 0.134 119.209 119.070 0.007 0.000 2.457 176 H HA -0.005 4.507 4.556 -0.073 0.000 0.294 176 H C 1.083 176.307 175.328 -0.174 0.000 1.064 176 H CA 1.844 57.823 56.048 -0.116 0.000 1.330 176 H CB -0.133 29.535 29.762 -0.156 0.000 1.395 176 H HN 0.686 nan 8.280 nan 0.000 0.541 177 Y N 1.530 121.858 120.300 0.046 0.000 2.224 177 Y HA -0.190 4.317 4.550 -0.073 0.000 0.289 177 Y C 2.638 178.511 175.900 -0.046 0.000 1.146 177 Y CA 1.131 59.221 58.100 -0.016 0.000 1.182 177 Y CB 0.018 38.467 38.460 -0.019 0.000 0.983 177 Y HN 0.196 nan 8.280 nan 0.000 0.524 178 E N -0.193 120.076 120.200 0.115 0.000 2.051 178 E HA -0.241 4.065 4.350 -0.073 0.000 0.192 178 E C 2.026 178.518 176.600 -0.179 0.000 0.991 178 E CA 1.257 57.706 56.400 0.082 0.000 0.799 178 E CB -0.327 29.510 29.700 0.229 0.000 0.748 178 E HN 0.261 nan 8.360 nan 0.000 0.449 179 L N 0.842 121.748 121.223 -0.528 0.000 1.989 179 L HA -0.170 4.126 4.340 -0.073 0.000 0.211 179 L C 2.144 178.657 176.870 -0.595 0.000 1.071 179 L CA 2.381 56.550 54.840 -1.117 0.000 0.749 179 L CB -0.868 40.678 42.059 -0.855 0.000 0.890 179 L HN 0.089 nan 8.230 nan 0.000 0.431 180 A N -0.756 121.866 122.820 -0.329 0.000 1.969 180 A HA -0.020 4.256 4.320 -0.073 0.000 0.218 180 A C 2.410 179.942 177.584 -0.087 0.000 1.169 180 A CA 1.697 53.606 52.037 -0.214 0.000 0.635 180 A CB -1.079 17.814 19.000 -0.178 0.000 0.810 180 A HN 0.615 nan 8.150 nan 0.000 0.445 181 A N 0.196 123.012 122.820 -0.006 0.000 1.898 181 A HA -0.164 4.112 4.320 -0.073 0.000 0.216 181 A C 1.990 179.643 177.584 0.115 0.000 1.181 181 A CA 1.452 53.594 52.037 0.174 0.000 0.620 181 A CB -0.628 18.517 19.000 0.242 0.000 0.819 181 A HN 0.593 nan 8.150 nan 0.000 0.442 182 N N -0.355 118.354 118.700 0.015 0.000 2.104 182 N HA -0.162 4.534 4.740 -0.073 0.000 0.190 182 N C 1.977 177.509 175.510 0.037 0.000 1.024 182 N CA 1.393 54.478 53.050 0.058 0.000 0.853 182 N CB -0.249 38.312 38.487 0.123 0.000 1.008 182 N HN 0.490 nan 8.380 nan 0.000 0.424 183 R N 0.905 121.356 120.500 -0.081 0.000 2.080 183 R HA -0.059 4.237 4.340 -0.073 0.000 0.236 183 R C 2.378 178.737 176.300 0.100 0.000 1.137 183 R CA 1.519 57.598 56.100 -0.035 0.000 0.943 183 R CB -0.397 29.681 30.300 -0.370 0.000 0.846 183 R HN 0.177 nan 8.270 nan 0.000 0.431 184 A N 0.360 123.232 122.820 0.086 0.000 1.902 184 A HA -0.225 4.051 4.320 -0.073 0.000 0.217 184 A C 2.033 179.612 177.584 -0.009 0.000 1.181 184 A CA 1.346 53.464 52.037 0.135 0.000 0.623 184 A CB -0.749 18.408 19.000 0.261 0.000 0.818 184 A HN 0.514 nan 8.150 nan 0.000 0.443 185 Y N 0.204 120.303 120.300 -0.335 0.000 2.224 185 Y HA -0.162 4.344 4.550 -0.074 0.000 0.289 185 Y C 2.461 178.173 175.900 -0.314 0.000 1.146 185 Y CA 2.008 59.696 58.100 -0.686 0.000 1.182 185 Y CB -0.347 37.589 38.460 -0.874 0.000 0.983 185 Y HN 0.277 nan 8.280 nan 0.000 0.524 186 R N -0.473 119.849 120.500 -0.298 0.000 2.066 186 R HA -0.120 4.176 4.340 -0.073 0.000 0.232 186 R C 2.139 178.267 176.300 -0.287 0.000 1.131 186 R CA 1.730 57.652 56.100 -0.296 0.000 0.955 186 R CB -0.531 29.750 30.300 -0.031 0.000 0.851 186 R HN 0.326 nan 8.270 nan 0.000 0.432 187 V N 1.332 121.140 119.914 -0.176 0.000 2.343 187 V HA -0.303 3.773 4.120 -0.073 0.000 0.247 187 V C 2.449 178.410 176.094 -0.222 0.000 1.051 187 V CA 1.985 64.153 62.300 -0.219 0.000 1.036 187 V CB -0.422 31.292 31.823 -0.182 0.000 0.654 187 V HN 0.450 nan 8.190 nan 0.000 0.451 188 M N -0.140 119.341 119.600 -0.198 0.000 2.065 188 M HA -0.264 4.172 4.480 -0.073 0.000 0.259 188 M C 2.371 178.517 176.300 -0.255 0.000 1.069 188 M CA 2.339 57.538 55.300 -0.168 0.000 1.110 188 M CB -0.303 32.236 32.600 -0.102 0.000 1.328 188 M HN 0.253 nan 8.290 nan 0.000 0.405 189 K N -0.392 119.735 120.400 -0.455 0.000 2.063 189 K HA -0.158 4.118 4.320 -0.073 0.000 0.208 189 K C 1.554 177.969 176.600 -0.307 0.000 1.048 189 K CA 1.834 57.859 56.287 -0.437 0.000 0.928 189 K CB -0.160 31.932 32.500 -0.679 0.000 0.713 189 K HN 0.296 nan 8.250 nan 0.000 0.442 190 V N 1.708 121.437 119.914 -0.308 0.000 2.343 190 V HA -0.246 3.830 4.120 -0.073 0.000 0.247 190 V C 2.289 178.236 176.094 -0.245 0.000 1.051 190 V CA 1.597 63.712 62.300 -0.309 0.000 1.036 190 V CB -0.361 31.293 31.823 -0.281 0.000 0.654 190 V HN 0.338 nan 8.190 nan 0.000 0.451 191 L N -0.687 120.447 121.223 -0.148 0.000 2.079 191 L HA -0.215 4.081 4.340 -0.073 0.000 0.210 191 L C 2.335 179.186 176.870 -0.032 0.000 1.081 191 L CA 1.679 56.496 54.840 -0.039 0.000 0.752 191 L CB -0.549 41.493 42.059 -0.029 0.000 0.896 191 L HN 0.283 nan 8.230 nan 0.000 0.433 192 I N -0.700 119.820 120.570 -0.083 0.000 2.315 192 I HA -0.301 3.825 4.170 -0.073 0.000 0.248 192 I C 2.768 178.834 176.117 -0.085 0.000 1.117 192 I CA 1.144 62.405 61.300 -0.066 0.000 1.404 192 I CB -0.344 37.612 38.000 -0.073 0.000 1.071 192 I HN 0.374 nan 8.210 nan 0.000 0.419 193 Q N 0.813 120.508 119.800 -0.175 0.000 2.096 193 Q HA -0.234 4.062 4.340 -0.073 0.000 0.204 193 Q C 1.609 177.510 176.000 -0.164 0.000 0.982 193 Q CA 1.841 57.502 55.803 -0.236 0.000 0.850 193 Q CB -0.162 28.325 28.738 -0.419 0.000 0.901 193 Q HN 0.605 nan 8.270 nan 0.000 0.422 194 Y N -0.999 119.273 120.300 -0.048 0.000 2.462 194 Y HA 0.165 4.670 4.550 -0.074 0.000 0.293 194 Y C 1.166 177.052 175.900 -0.023 0.000 1.195 194 Y CA -0.064 58.016 58.100 -0.034 0.000 1.276 194 Y CB 0.591 39.029 38.460 -0.037 0.000 1.082 194 Y HN 0.421 nan 8.280 nan 0.000 0.514 195 G N 0.046 108.905 108.800 0.098 0.000 2.134 195 G HA2 -0.243 3.673 3.960 -0.073 0.000 0.209 195 G HA3 -0.243 3.673 3.960 -0.073 0.000 0.209 195 G C -0.237 174.688 174.900 0.042 0.000 0.993 195 G CA -0.156 44.979 45.100 0.058 0.000 0.669 195 G HN 0.084 nan 8.290 nan 0.000 0.519 196 V N 1.027 120.965 119.914 0.039 0.000 2.614 196 V HA 0.379 4.455 4.120 -0.073 0.000 0.291 196 V C 0.932 177.030 176.094 0.006 0.000 1.049 196 V CA -0.364 61.951 62.300 0.024 0.000 1.038 196 V CB 1.505 33.345 31.823 0.028 0.000 0.980 196 V HN 0.494 nan 8.190 nan 0.000 0.481 197 N N 6.507 125.205 118.700 -0.003 0.000 2.452 197 N HA 0.146 4.842 4.740 -0.073 0.000 0.266 197 N C -1.636 173.866 175.510 -0.014 0.000 1.175 197 N CA -1.503 51.541 53.050 -0.010 0.000 0.945 197 N CB 1.314 39.790 38.487 -0.018 0.000 1.063 197 N HN 0.251 nan 8.380 nan 0.000 0.472 198 P HA -0.139 nan 4.420 nan 0.000 0.218 198 P C 0.673 177.987 177.300 0.024 0.000 1.146 198 P CA 1.090 64.202 63.100 0.020 0.000 0.813 198 P CB 0.123 31.841 31.700 0.030 0.000 0.778 199 N N -0.818 117.886 118.700 0.007 0.000 2.573 199 N HA -0.145 4.551 4.740 -0.073 0.000 0.187 199 N C 1.430 176.892 175.510 -0.079 0.000 1.107 199 N CA 0.871 53.929 53.050 0.014 0.000 0.918 199 N CB -0.289 38.212 38.487 0.023 0.000 0.966 199 N HN 0.191 nan 8.380 nan 0.000 0.448 200 Q N -0.890 118.811 119.800 -0.166 0.000 2.282 200 Q HA 0.260 4.556 4.340 -0.073 0.000 0.206 200 Q C -0.542 175.397 176.000 -0.101 0.000 0.878 200 Q CA -0.013 55.550 55.803 -0.399 0.000 0.944 200 Q CB 0.857 29.409 28.738 -0.311 0.000 1.100 200 Q HN 0.330 nan 8.270 nan 0.000 0.509 201 L N 0.555 121.791 121.223 0.022 0.000 2.342 201 L HA 0.502 4.798 4.340 -0.073 0.000 0.271 201 L C -0.316 176.640 176.870 0.144 0.000 1.008 201 L CA -0.589 54.303 54.840 0.086 0.000 0.818 201 L CB 2.032 44.131 42.059 0.068 0.000 1.296 201 L HN -0.015 nan 8.230 nan 0.000 0.427 202 S N 0.951 116.750 115.700 0.165 0.000 2.638 202 S HA 0.783 5.210 4.470 -0.073 0.000 0.274 202 S C -1.030 173.724 174.600 0.257 0.000 1.157 202 S CA -0.805 57.506 58.200 0.186 0.000 0.826 202 S CB 2.089 65.342 63.200 0.089 0.000 1.139 202 S HN 0.443 nan 8.310 nan 0.000 0.474 203 F N -0.993 119.001 119.950 0.073 0.000 2.603 203 F HA 0.953 5.434 4.527 -0.076 0.000 0.317 203 F C -0.857 174.967 175.800 0.040 0.000 1.066 203 F CA -0.790 57.252 58.000 0.071 0.000 0.941 203 F CB 1.639 40.699 39.000 0.101 0.000 1.291 203 F HN 0.640 nan 8.300 nan 0.000 0.472 204 S N 0.802 116.514 115.700 0.019 0.000 2.536 204 S HA 0.557 4.983 4.470 -0.073 0.000 0.271 204 S C -1.377 173.199 174.600 -0.041 0.000 1.134 204 S CA -0.877 57.235 58.200 -0.148 0.000 0.897 204 S CB 1.650 64.783 63.200 -0.113 0.000 1.094 204 S HN 0.887 nan 8.310 nan 0.000 0.473 205 S N 0.799 116.415 115.700 -0.140 0.000 2.462 205 S HA 0.572 4.998 4.470 -0.073 0.000 0.294 205 S C -0.852 173.610 174.600 -0.229 0.000 1.144 205 S CA -0.376 57.782 58.200 -0.070 0.000 1.088 205 S CB 0.323 63.576 63.200 0.089 0.000 1.009 205 S HN 0.694 nan 8.310 nan 0.000 0.484 206 Y N 3.644 123.776 120.300 -0.280 0.000 2.531 206 Y HA 0.311 4.825 4.550 -0.060 0.000 0.249 206 Y C 1.743 177.381 175.900 -0.438 0.000 1.168 206 Y CA 0.269 58.226 58.100 -0.240 0.000 1.226 206 Y CB 0.264 38.509 38.460 -0.359 0.000 1.177 206 Y HN 1.074 nan 8.280 nan 0.000 0.527 207 G N 0.509 108.917 108.800 -0.653 0.000 2.614 207 G HA2 -0.385 3.531 3.960 -0.073 0.000 0.303 207 G HA3 -0.385 3.531 3.960 -0.073 0.000 0.303 207 G C 1.279 175.935 174.900 -0.408 0.000 1.270 207 G CA 0.619 45.111 45.100 -1.014 0.000 0.988 207 G HN 0.262 nan 8.290 nan 0.000 0.551 208 S N 0.925 116.390 115.700 -0.391 0.000 2.561 208 S HA 0.223 4.649 4.470 -0.073 0.000 0.225 208 S C 1.498 176.040 174.600 -0.096 0.000 0.977 208 S CA 1.633 59.686 58.200 -0.245 0.000 0.926 208 S CB -0.365 62.651 63.200 -0.307 0.000 0.769 208 S HN 1.342 nan 8.310 nan 0.000 0.533 209 T N 0.658 115.192 114.554 -0.033 0.000 2.824 209 T HA 0.256 4.562 4.350 -0.073 0.000 0.277 209 T C 0.157 174.942 174.700 0.143 0.000 0.975 209 T CA -0.714 61.427 62.100 0.068 0.000 0.966 209 T CB 0.180 69.126 68.868 0.129 0.000 1.054 209 T HN 0.226 nan 8.240 nan 0.000 0.533 210 N N 1.130 119.888 118.700 0.098 0.000 2.686 210 N HA -0.099 4.597 4.740 -0.073 0.000 0.261 210 N C -2.341 173.121 175.510 -0.079 0.000 1.001 210 N CA 0.470 53.540 53.050 0.033 0.000 0.764 210 N CB -1.336 37.193 38.487 0.070 0.000 0.898 210 N HN 0.668 nan 8.380 nan 0.000 0.544 211 P HA 0.100 nan 4.420 nan 0.000 0.269 211 P C 1.205 178.414 177.300 -0.151 0.000 1.215 211 P CA -0.313 62.721 63.100 -0.110 0.000 0.780 211 P CB 0.991 32.654 31.700 -0.061 0.000 0.898 212 I N 0.370 120.836 120.570 -0.173 0.000 2.867 212 I HA 0.144 4.270 4.170 -0.073 0.000 0.265 212 I C 0.777 176.837 176.117 -0.094 0.000 1.162 212 I CA 0.476 61.682 61.300 -0.157 0.000 1.471 212 I CB 0.127 38.014 38.000 -0.188 0.000 1.123 212 I HN 0.418 nan 8.210 nan 0.000 0.440 213 A N 0.077 122.853 122.820 -0.073 0.000 2.387 213 A HA 0.747 5.023 4.320 -0.073 0.000 0.303 213 A C -2.556 175.004 177.584 -0.040 0.000 1.145 213 A CA -1.523 50.485 52.037 -0.048 0.000 0.801 213 A CB 0.281 19.260 19.000 -0.036 0.000 1.342 213 A HN -0.077 nan 8.150 nan 0.000 0.440 214 P HA 0.111 nan 4.420 nan 0.000 0.272 214 P C 0.012 177.299 177.300 -0.020 0.000 1.248 214 P CA 0.099 63.185 63.100 -0.024 0.000 0.799 214 P CB 0.398 32.087 31.700 -0.018 0.000 0.997 215 N N -0.587 118.103 118.700 -0.018 0.000 2.370 215 N HA -0.042 4.654 4.740 -0.073 0.000 0.198 215 N C 0.626 176.132 175.510 -0.008 0.000 1.156 215 N CA 0.165 53.207 53.050 -0.014 0.000 0.839 215 N CB -0.401 38.076 38.487 -0.017 0.000 0.989 215 N HN 0.250 nan 8.380 nan 0.000 0.468 216 D N -0.587 119.808 120.400 -0.007 0.000 2.207 216 D HA -0.165 4.431 4.640 -0.073 0.000 0.262 216 D C 0.788 177.088 176.300 0.000 0.000 1.356 216 D CA 1.633 55.631 54.000 -0.004 0.000 1.126 216 D CB -0.294 40.503 40.800 -0.005 0.000 1.921 216 D HN 0.373 nan 8.370 nan 0.000 0.634 217 S N -1.463 114.238 115.700 0.002 0.000 2.798 217 S HA 0.359 4.785 4.470 -0.073 0.000 0.312 217 S C 0.960 175.565 174.600 0.009 0.000 1.122 217 S CA -0.772 57.432 58.200 0.006 0.000 0.949 217 S CB 1.116 64.319 63.200 0.005 0.000 1.235 217 S HN 0.227 nan 8.310 nan 0.000 0.552 218 L N 1.650 122.881 121.223 0.013 0.000 1.976 218 L HA -0.157 4.139 4.340 -0.073 0.000 0.223 218 L C 2.274 179.155 176.870 0.018 0.000 1.081 218 L CA 2.491 57.342 54.840 0.018 0.000 0.784 218 L CB -1.788 40.282 42.059 0.019 0.000 0.896 218 L HN 0.876 nan 8.230 nan 0.000 0.438 219 E N 0.023 120.231 120.200 0.013 0.000 2.108 219 E HA -0.274 4.032 4.350 -0.073 0.000 0.203 219 E C 2.025 178.631 176.600 0.009 0.000 1.022 219 E CA 2.379 58.785 56.400 0.011 0.000 0.823 219 E CB -0.421 29.282 29.700 0.005 0.000 0.744 219 E HN 0.729 nan 8.360 nan 0.000 0.456 220 N N -0.667 118.036 118.700 0.005 0.000 2.182 220 N HA -0.005 4.691 4.740 -0.073 0.000 0.186 220 N C 1.756 177.268 175.510 0.003 0.000 1.036 220 N CA 0.532 53.582 53.050 -0.001 0.000 0.850 220 N CB 0.040 38.523 38.487 -0.006 0.000 1.010 220 N HN -0.023 nan 8.380 nan 0.000 0.432 221 R N 0.916 121.420 120.500 0.007 0.000 2.115 221 R HA -0.224 4.072 4.340 -0.073 0.000 0.239 221 R C 2.305 178.620 176.300 0.025 0.000 1.133 221 R CA 1.765 57.872 56.100 0.011 0.000 0.935 221 R CB -0.606 29.703 30.300 0.015 0.000 0.853 221 R HN 0.295 nan 8.270 nan 0.000 0.433 222 M N 1.280 120.902 119.600 0.036 0.000 2.240 222 M HA -0.357 4.079 4.480 -0.073 0.000 0.250 222 M C 1.830 178.168 176.300 0.062 0.000 1.075 222 M CA 2.025 57.358 55.300 0.055 0.000 1.072 222 M CB -0.120 32.510 32.600 0.050 0.000 1.305 222 M HN 0.041 nan 8.290 nan 0.000 0.414 223 K N -0.217 120.206 120.400 0.038 0.000 2.152 223 K HA -0.144 4.132 4.320 -0.073 0.000 0.206 223 K C 1.410 178.027 176.600 0.028 0.000 1.048 223 K CA 1.595 57.900 56.287 0.030 0.000 0.933 223 K CB -0.432 32.068 32.500 -0.000 0.000 0.721 223 K HN 0.517 nan 8.250 nan 0.000 0.447 224 N N 1.133 119.844 118.700 0.017 0.000 2.550 224 N HA -0.068 4.628 4.740 -0.073 0.000 0.186 224 N C -0.194 175.362 175.510 0.076 0.000 1.110 224 N CA 0.535 53.591 53.050 0.010 0.000 0.912 224 N CB -0.056 38.426 38.487 -0.007 0.000 0.968 224 N HN 0.172 nan 8.380 nan 0.000 0.448 225 N N 2.407 121.167 118.700 0.100 0.000 2.719 225 N HA 0.054 4.750 4.740 -0.073 0.000 0.243 225 N C -0.048 175.616 175.510 0.257 0.000 1.104 225 N CA 0.111 53.235 53.050 0.123 0.000 0.981 225 N CB 0.608 39.156 38.487 0.103 0.000 1.290 225 N HN 0.290 nan 8.380 nan 0.000 0.513 226 R N -0.356 120.326 120.500 0.302 0.000 2.710 226 R HA 0.439 4.735 4.340 -0.073 0.000 0.270 226 R C -1.958 174.662 176.300 0.532 0.000 1.021 226 R CA -0.615 55.758 56.100 0.456 0.000 0.889 226 R CB 0.525 31.003 30.300 0.296 0.000 1.243 226 R HN -0.108 nan 8.270 nan 0.000 0.464 227 V N 1.516 121.791 119.914 0.601 0.000 2.483 227 V HA 0.431 4.507 4.120 -0.073 0.000 0.295 227 V C -0.042 176.353 176.094 0.502 0.000 1.035 227 V CA -0.623 62.006 62.300 0.547 0.000 0.896 227 V CB 1.611 33.751 31.823 0.528 0.000 0.986 227 V HN 0.728 nan 8.190 nan 0.000 0.447 228 E N 3.573 124.072 120.200 0.498 0.000 2.195 228 E HA 0.504 4.811 4.350 -0.073 0.000 0.271 228 E C -1.170 175.630 176.600 0.333 0.000 0.923 228 E CA -0.797 55.830 56.400 0.379 0.000 0.790 228 E CB 1.963 31.982 29.700 0.532 0.000 1.155 228 E HN 0.380 nan 8.360 nan 0.000 0.402 229 I N 3.549 124.186 120.570 0.113 0.000 2.315 229 I HA 0.241 4.367 4.170 -0.073 0.000 0.291 229 I C -0.581 175.399 176.117 -0.229 0.000 1.006 229 I CA -0.315 60.957 61.300 -0.048 0.000 1.265 229 I CB -0.113 37.760 38.000 -0.211 0.000 1.387 229 I HN 0.444 nan 8.210 nan 0.000 0.475 230 F N 6.442 126.256 119.950 -0.227 0.000 2.436 230 F HA 0.486 4.990 4.527 -0.038 0.000 0.340 230 F C 0.093 175.737 175.800 -0.259 0.000 1.113 230 F CA -0.459 57.443 58.000 -0.163 0.000 1.022 230 F CB 1.110 40.117 39.000 0.011 0.000 1.128 230 F HN 0.181 nan 8.300 nan 0.000 0.466 231 F N 1.119 121.158 119.950 0.147 0.000 2.397 231 F HA 0.497 4.968 4.527 -0.094 0.000 0.331 231 F C 0.440 176.338 175.800 0.164 0.000 1.090 231 F CA -0.765 57.317 58.000 0.137 0.000 1.065 231 F CB 1.596 40.640 39.000 0.073 0.000 1.184 231 F HN 0.281 nan 8.300 nan 0.000 0.499 232 S N 1.649 117.551 115.700 0.337 0.000 2.774 232 S HA 0.566 4.993 4.470 -0.073 0.000 0.297 232 S C -0.844 173.878 174.600 0.204 0.000 1.143 232 S CA -0.252 58.089 58.200 0.234 0.000 1.090 232 S CB 0.865 64.184 63.200 0.198 0.000 1.019 232 S HN 0.795 nan 8.310 nan 0.000 0.482 233 T N 2.983 117.632 114.554 0.158 0.000 2.894 233 T HA 0.473 4.779 4.350 -0.073 0.000 0.309 233 T C -1.312 173.437 174.700 0.081 0.000 1.208 233 T CA -0.668 61.506 62.100 0.123 0.000 1.016 233 T CB 1.334 70.270 68.868 0.113 0.000 1.192 233 T HN 0.775 nan 8.240 nan 0.000 0.491 234 D N 2.164 122.603 120.400 0.065 0.000 2.398 234 D HA 0.474 5.070 4.640 -0.073 0.000 0.247 234 D C 1.502 177.824 176.300 0.038 0.000 1.227 234 D CA 0.019 54.047 54.000 0.046 0.000 0.980 234 D CB 0.433 41.256 40.800 0.039 0.000 1.106 234 D HN 0.553 nan 8.370 nan 0.000 0.493 235 A N 0.736 123.573 122.820 0.029 0.000 1.902 235 A HA -0.220 4.056 4.320 -0.073 0.000 0.217 235 A C 1.860 179.456 177.584 0.020 0.000 1.181 235 A CA 1.313 53.363 52.037 0.021 0.000 0.623 235 A CB -0.737 18.273 19.000 0.017 0.000 0.818 235 A HN 0.629 nan 8.150 nan 0.000 0.443 236 N N 0.629 119.343 118.700 0.023 0.000 2.106 236 N HA -0.127 4.569 4.740 -0.073 0.000 0.188 236 N C 0.916 176.440 175.510 0.023 0.000 1.029 236 N CA 1.630 54.693 53.050 0.022 0.000 0.848 236 N CB -0.576 37.923 38.487 0.021 0.000 1.007 236 N HN 0.402 nan 8.380 nan 0.000 0.423 237 D N 1.085 121.503 120.400 0.029 0.000 2.264 237 D HA -0.052 4.544 4.640 -0.073 0.000 0.208 237 D C 2.046 178.358 176.300 0.020 0.000 0.966 237 D CA 0.045 54.063 54.000 0.030 0.000 0.864 237 D CB -0.231 40.596 40.800 0.045 0.000 0.933 237 D HN 0.193 nan 8.370 nan 0.000 0.499 238 L N 0.481 121.715 121.223 0.017 0.000 2.042 238 L HA -0.217 4.079 4.340 -0.073 0.000 0.210 238 L C 2.013 178.891 176.870 0.013 0.000 1.076 238 L CA 1.280 56.120 54.840 -0.001 0.000 0.749 238 L CB -0.166 41.892 42.059 -0.003 0.000 0.893 238 L HN -0.097 nan 8.230 nan 0.000 0.432 239 S N -0.218 115.502 115.700 0.033 0.000 2.400 239 S HA -0.208 4.218 4.470 -0.073 0.000 0.232 239 S C 1.839 176.467 174.600 0.046 0.000 1.025 239 S CA 1.586 59.826 58.200 0.067 0.000 0.993 239 S CB -0.229 63.000 63.200 0.048 0.000 0.808 239 S HN 0.450 nan 8.310 nan 0.000 0.478 240 K N 0.856 121.267 120.400 0.018 0.000 2.057 240 K HA 0.043 4.319 4.320 -0.073 0.000 0.206 240 K C 1.968 178.559 176.600 -0.015 0.000 1.050 240 K CA 1.164 57.450 56.287 -0.000 0.000 0.935 240 K CB -0.328 32.174 32.500 0.003 0.000 0.715 240 K HN 0.340 nan 8.250 nan 0.000 0.439 241 I N 0.353 120.906 120.570 -0.028 0.000 2.179 241 I HA -0.283 3.843 4.170 -0.073 0.000 0.242 241 I C 2.521 178.608 176.117 -0.049 0.000 1.088 241 I CA 1.292 62.537 61.300 -0.091 0.000 1.357 241 I CB -0.453 37.418 38.000 -0.216 0.000 1.051 241 I HN 0.230 nan 8.210 nan 0.000 0.409 242 H N 0.796 119.794 119.070 -0.120 0.000 2.422 242 H HA -0.135 4.385 4.556 -0.061 0.000 0.298 242 H C 2.299 177.596 175.328 -0.052 0.000 1.098 242 H CA 1.700 57.695 56.048 -0.087 0.000 1.315 242 H CB -0.019 29.703 29.762 -0.066 0.000 1.382 242 H HN 0.140 nan 8.280 nan 0.000 0.523 243 S N -0.882 114.755 115.700 -0.106 0.000 2.336 243 S HA -0.020 4.407 4.470 -0.073 0.000 0.216 243 S C 2.216 176.757 174.600 -0.098 0.000 1.032 243 S CA 0.882 58.993 58.200 -0.148 0.000 0.973 243 S CB -0.100 63.043 63.200 -0.094 0.000 0.888 243 S HN 0.302 nan 8.310 nan 0.000 0.455 244 I N 2.037 122.568 120.570 -0.064 0.000 2.208 244 I HA -0.190 3.936 4.170 -0.073 0.000 0.245 244 I C 2.078 178.162 176.117 -0.056 0.000 1.097 244 I CA 1.165 62.431 61.300 -0.057 0.000 1.363 244 I CB -0.438 37.540 38.000 -0.038 0.000 1.051 244 I HN 0.249 nan 8.210 nan 0.000 0.413 245 L N -0.328 120.888 121.223 -0.012 0.000 2.046 245 L HA -0.262 4.034 4.340 -0.073 0.000 0.208 245 L C 2.093 179.034 176.870 0.118 0.000 1.077 245 L CA 1.664 56.564 54.840 0.100 0.000 0.747 245 L CB -0.725 41.422 42.059 0.145 0.000 0.896 245 L HN 0.256 nan 8.230 nan 0.000 0.432 246 D N -0.167 120.246 120.400 0.022 0.000 2.104 246 D HA -0.192 4.405 4.640 -0.073 0.000 0.194 246 D C 1.992 178.276 176.300 -0.027 0.000 0.994 246 D CA 1.100 55.098 54.000 -0.003 0.000 0.830 246 D CB 0.030 40.756 40.800 -0.123 0.000 0.959 246 D HN 0.241 nan 8.370 nan 0.000 0.452 247 N N 0.446 119.099 118.700 -0.078 0.000 2.061 247 N HA -0.207 4.489 4.740 -0.073 0.000 0.193 247 N C 1.749 177.158 175.510 -0.169 0.000 1.030 247 N CA 1.032 54.021 53.050 -0.103 0.000 0.856 247 N CB -0.350 38.075 38.487 -0.103 0.000 1.023 247 N HN 0.215 nan 8.380 nan 0.000 0.424 248 E N 0.093 120.108 120.200 -0.309 0.000 2.204 248 E HA -0.011 4.295 4.350 -0.073 0.000 0.194 248 E C -0.222 175.902 176.600 -0.794 0.000 0.989 248 E CA 0.824 56.839 56.400 -0.642 0.000 0.824 248 E CB 0.081 29.216 29.700 -0.942 0.000 0.756 248 E HN 0.214 nan 8.360 nan 0.000 0.477 249 F N 0.000 119.954 119.950 0.007 0.000 2.286 249 F HA 0.000 4.497 4.527 -0.050 0.000 0.279 249 F CA 0.000 58.003 58.000 0.005 0.000 1.383 249 F CB 0.000 39.009 39.000 0.015 0.000 1.145 249 F HN 0.000 nan 8.300 nan 0.000 0.574