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_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 -0.000 0.000 0.244 119 G C 0.000 174.732 174.900 -0.281 0.000 0.946 119 G CA 0.000 45.011 45.100 -0.148 0.000 0.502 120 I N 2.863 123.259 120.570 -0.291 0.000 2.362 120 I HA 0.479 4.649 4.170 -0.000 0.000 0.289 120 I C -1.315 174.674 176.117 -0.213 0.000 0.994 120 I CA -0.442 60.623 61.300 -0.392 0.000 1.158 120 I CB 1.856 39.640 38.000 -0.359 0.000 1.315 120 I HN 0.218 nan 8.210 nan 0.000 0.451 121 D N 7.372 127.684 120.400 -0.146 0.000 2.294 121 D HA 0.491 5.131 4.640 -0.000 0.000 0.250 121 D C -2.258 173.965 176.300 -0.128 0.000 1.058 121 D CA -1.042 52.888 54.000 -0.117 0.000 0.950 121 D CB 0.402 41.119 40.800 -0.138 0.000 1.158 121 D HN 0.235 nan 8.370 nan 0.000 0.453 122 P HA 0.159 nan 4.420 nan 0.000 0.275 122 P C -0.753 176.424 177.300 -0.205 0.000 1.270 122 P CA -0.377 62.612 63.100 -0.185 0.000 0.791 122 P CB 0.338 32.025 31.700 -0.022 0.000 1.089 123 F N -0.710 119.327 119.950 0.146 0.000 2.368 123 F HA 0.256 4.783 4.527 -0.000 0.000 0.362 123 F C 0.890 176.699 175.800 0.016 0.000 1.137 123 F CA -0.118 57.914 58.000 0.055 0.000 1.161 123 F CB -0.463 38.532 39.000 -0.008 0.000 1.265 123 F HN -0.085 nan 8.300 nan 0.000 0.530 124 T N 4.323 118.937 114.554 0.101 0.000 2.806 124 T HA 0.406 4.756 4.350 -0.000 0.000 0.290 124 T C -0.179 174.534 174.700 0.022 0.000 0.966 124 T CA -0.269 61.908 62.100 0.129 0.000 1.060 124 T CB 0.296 69.209 68.868 0.076 0.000 0.927 124 T HN 0.137 nan 8.240 nan 0.000 0.485 125 F N 1.660 121.678 119.950 0.114 0.000 2.371 125 F HA 0.254 4.781 4.527 -0.000 0.000 0.329 125 F C 1.965 177.809 175.800 0.073 0.000 1.107 125 F CA -0.648 57.409 58.000 0.096 0.000 1.137 125 F CB 0.733 39.785 39.000 0.087 0.000 1.214 125 F HN 0.577 nan 8.300 nan 0.000 0.536 126 E N 1.434 121.759 120.200 0.207 0.000 2.035 126 E HA -0.255 4.095 4.350 -0.000 0.000 0.204 126 E C -0.039 176.642 176.600 0.135 0.000 1.025 126 E CA 1.810 58.291 56.400 0.135 0.000 0.835 126 E CB -0.308 29.466 29.700 0.123 0.000 0.764 126 E HN 0.792 nan 8.360 nan 0.000 0.457 127 N N -3.370 115.425 118.700 0.158 0.000 2.455 127 N HA 0.455 5.195 4.740 -0.000 0.000 0.278 127 N C 0.276 175.860 175.510 0.123 0.000 1.291 127 N CA 0.166 53.289 53.050 0.121 0.000 0.780 127 N CB 1.257 39.803 38.487 0.098 0.000 1.520 127 N HN -0.062 nan 8.380 nan 0.000 0.486 128 A N -0.072 122.806 122.820 0.096 0.000 1.985 128 A HA -0.260 4.060 4.320 -0.000 0.000 0.223 128 A C 1.685 179.312 177.584 0.072 0.000 1.189 128 A CA 2.686 54.772 52.037 0.082 0.000 0.658 128 A CB -1.458 17.589 19.000 0.080 0.000 0.820 128 A HN 0.929 nan 8.150 nan 0.000 0.464 129 T N -3.551 111.056 114.554 0.088 0.000 3.084 129 T HA 0.371 4.721 4.350 -0.000 0.000 0.270 129 T C 0.507 175.289 174.700 0.138 0.000 1.008 129 T CA 0.575 62.736 62.100 0.103 0.000 0.900 129 T CB -0.343 68.609 68.868 0.140 0.000 1.084 129 T HN 0.696 nan 8.240 nan 0.000 0.538 130 S N 1.757 117.530 115.700 0.121 0.000 2.565 130 S HA 0.487 4.957 4.470 -0.000 0.000 0.290 130 S C 0.028 174.688 174.600 0.099 0.000 1.150 130 S CA -0.485 57.814 58.200 0.166 0.000 1.058 130 S CB 1.454 64.766 63.200 0.186 0.000 1.032 130 S HN 0.319 nan 8.310 nan 0.000 0.510 131 D N 1.138 121.621 120.400 0.139 0.000 2.440 131 D HA 0.293 4.933 4.640 -0.000 0.000 0.216 131 D C 0.577 177.061 176.300 0.306 0.000 1.150 131 D CA -0.312 53.730 54.000 0.070 0.000 0.832 131 D CB -0.190 40.630 40.800 0.033 0.000 0.992 131 D HN 0.660 nan 8.370 nan 0.000 0.502 132 A N 0.695 123.698 122.820 0.304 0.000 2.462 132 A HA 0.473 4.793 4.320 -0.000 0.000 0.243 132 A C 0.094 177.829 177.584 0.252 0.000 1.076 132 A CA -0.185 51.993 52.037 0.234 0.000 0.773 132 A CB 0.134 19.232 19.000 0.162 0.000 1.010 132 A HN 0.342 nan 8.150 nan 0.000 0.493 133 I N 3.207 123.850 120.570 0.122 0.000 2.405 133 I HA 0.121 4.291 4.170 -0.000 0.000 0.280 133 I C 0.110 176.227 176.117 0.000 0.000 1.027 133 I CA -0.233 61.066 61.300 -0.002 0.000 1.161 133 I CB 0.971 38.960 38.000 -0.019 0.000 1.300 133 I HN 0.803 nan 8.210 nan 0.000 0.463 134 N N 4.004 122.697 118.700 -0.013 0.000 2.235 134 N HA -0.009 4.731 4.740 -0.000 0.000 0.231 134 N C 0.725 176.245 175.510 0.016 0.000 1.330 134 N CA -0.311 52.745 53.050 0.008 0.000 0.898 134 N CB 0.512 39.002 38.487 0.004 0.000 1.151 134 N HN 0.519 nan 8.380 nan 0.000 0.472 135 Q N 0.440 120.255 119.800 0.024 0.000 2.020 135 Q HA -0.149 4.191 4.340 -0.000 0.000 0.202 135 Q C 1.001 177.024 176.000 0.038 0.000 0.982 135 Q CA 1.431 57.254 55.803 0.032 0.000 0.838 135 Q CB -0.016 28.739 28.738 0.028 0.000 0.899 135 Q HN 0.508 nan 8.270 nan 0.000 0.423 136 D N -0.310 120.109 120.400 0.032 0.000 2.149 136 D HA -0.183 4.457 4.640 -0.000 0.000 0.198 136 D C 1.728 178.079 176.300 0.085 0.000 0.990 136 D CA 1.014 55.039 54.000 0.041 0.000 0.839 136 D CB -0.126 40.684 40.800 0.017 0.000 0.948 136 D HN 0.286 nan 8.370 nan 0.000 0.460 137 M N -0.247 119.395 119.600 0.070 0.000 2.132 137 M HA -0.142 4.338 4.480 -0.000 0.000 0.263 137 M C 2.010 178.372 176.300 0.104 0.000 1.065 137 M CA 0.862 56.231 55.300 0.115 0.000 1.122 137 M CB 0.041 32.629 32.600 -0.021 0.000 1.365 137 M HN -0.079 nan 8.290 nan 0.000 0.411 138 M N 0.463 120.096 119.600 0.056 0.000 2.088 138 M HA -0.262 4.218 4.480 -0.000 0.000 0.256 138 M C 2.133 178.470 176.300 0.062 0.000 1.071 138 M CA 1.933 57.281 55.300 0.080 0.000 1.097 138 M CB -1.484 31.177 32.600 0.100 0.000 1.315 138 M HN 0.350 nan 8.290 nan 0.000 0.406 139 L N -1.785 119.470 121.223 0.053 0.000 2.131 139 L HA -0.246 4.094 4.340 -0.000 0.000 0.210 139 L C 2.501 179.432 176.870 0.102 0.000 1.092 139 L CA 0.997 55.843 54.840 0.010 0.000 0.759 139 L CB -0.825 41.252 42.059 0.030 0.000 0.903 139 L HN 0.218 nan 8.230 nan 0.000 0.435 140 Y N 0.595 120.927 120.300 0.054 0.000 2.220 140 Y HA -0.149 4.401 4.550 -0.000 0.000 0.291 140 Y C 2.308 178.354 175.900 0.244 0.000 1.129 140 Y CA 0.956 59.151 58.100 0.157 0.000 1.161 140 Y CB -0.203 38.381 38.460 0.206 0.000 0.997 140 Y HN 0.014 nan 8.280 nan 0.000 0.522 141 I N 0.278 120.904 120.570 0.094 0.000 2.226 141 I HA -0.316 3.854 4.170 -0.000 0.000 0.245 141 I C 2.506 178.597 176.117 -0.043 0.000 1.100 141 I CA 1.959 63.211 61.300 -0.080 0.000 1.374 141 I CB -0.473 37.364 38.000 -0.271 0.000 1.057 141 I HN 0.281 nan 8.210 nan 0.000 0.413 142 E N 1.503 121.591 120.200 -0.187 0.000 2.058 142 E HA -0.315 4.035 4.350 -0.000 0.000 0.194 142 E C 2.355 178.839 176.600 -0.192 0.000 0.997 142 E CA 1.500 57.616 56.400 -0.472 0.000 0.801 142 E CB -0.118 28.957 29.700 -1.041 0.000 0.746 142 E HN 0.306 nan 8.360 nan 0.000 0.450 143 R N 0.124 120.572 120.500 -0.088 0.000 2.083 143 R HA -0.142 4.198 4.340 -0.000 0.000 0.237 143 R C 2.279 178.594 176.300 0.025 0.000 1.137 143 R CA 1.764 57.860 56.100 -0.007 0.000 0.951 143 R CB -0.189 30.181 30.300 0.117 0.000 0.851 143 R HN 0.275 nan 8.270 nan 0.000 0.434 144 I N 1.064 121.659 120.570 0.041 0.000 2.315 144 I HA -0.156 4.014 4.170 -0.000 0.000 0.248 144 I C 2.485 178.655 176.117 0.088 0.000 1.117 144 I CA 1.357 62.712 61.300 0.091 0.000 1.404 144 I CB -1.550 36.499 38.000 0.083 0.000 1.071 144 I HN 0.311 nan 8.210 nan 0.000 0.419 145 A N 1.187 124.041 122.820 0.057 0.000 1.892 145 A HA -0.252 4.068 4.320 -0.000 0.000 0.218 145 A C 2.378 179.994 177.584 0.053 0.000 1.188 145 A CA 1.858 53.936 52.037 0.068 0.000 0.631 145 A CB -0.557 18.507 19.000 0.107 0.000 0.822 145 A HN 0.372 nan 8.150 nan 0.000 0.447 146 K N -0.663 119.748 120.400 0.019 0.000 2.057 146 K HA -0.049 4.271 4.320 -0.000 0.000 0.207 146 K C 1.817 178.429 176.600 0.021 0.000 1.049 146 K CA 1.479 57.770 56.287 0.007 0.000 0.931 146 K CB -0.381 32.102 32.500 -0.029 0.000 0.714 146 K HN 0.529 nan 8.250 nan 0.000 0.440 147 I N 1.146 121.736 120.570 0.034 0.000 2.163 147 I HA -0.309 3.861 4.170 -0.000 0.000 0.243 147 I C 2.190 178.367 176.117 0.100 0.000 1.085 147 I CA 1.365 62.701 61.300 0.061 0.000 1.347 147 I CB -0.245 37.822 38.000 0.113 0.000 1.044 147 I HN 0.121 nan 8.210 nan 0.000 0.408 148 I N 0.148 120.793 120.570 0.125 0.000 2.264 148 I HA -0.322 3.848 4.170 -0.000 0.000 0.248 148 I C 2.228 178.402 176.117 0.095 0.000 1.111 148 I CA 1.455 62.839 61.300 0.140 0.000 1.382 148 I CB -0.375 37.699 38.000 0.122 0.000 1.060 148 I HN 0.317 nan 8.210 nan 0.000 0.418 149 Q N 0.385 120.225 119.800 0.066 0.000 2.488 149 Q HA -0.118 4.222 4.340 -0.000 0.000 0.211 149 Q C 1.730 177.755 176.000 0.040 0.000 0.967 149 Q CA 0.703 56.534 55.803 0.048 0.000 0.926 149 Q CB 0.062 28.822 28.738 0.038 0.000 0.992 149 Q HN 0.474 nan 8.270 nan 0.000 0.506 150 K N -0.191 120.234 120.400 0.042 0.000 2.356 150 K HA 0.134 4.453 4.320 -0.000 0.000 0.195 150 K C 0.285 176.908 176.600 0.038 0.000 1.037 150 K CA -0.022 56.283 56.287 0.030 0.000 1.014 150 K CB 0.447 32.956 32.500 0.016 0.000 0.815 150 K HN 0.093 nan 8.250 nan 0.000 0.507 151 L N 2.515 123.774 121.223 0.061 0.000 2.473 151 L HA 0.129 4.469 4.340 -0.000 0.000 0.268 151 L C -2.046 174.864 176.870 0.067 0.000 1.215 151 L CA -2.029 52.852 54.840 0.070 0.000 0.823 151 L CB -0.326 41.805 42.059 0.119 0.000 1.099 151 L HN -0.124 nan 8.230 nan 0.000 0.483 152 P HA 0.023 nan 4.420 nan 0.000 0.269 152 P C 0.084 177.437 177.300 0.089 0.000 1.215 152 P CA -0.426 62.713 63.100 0.065 0.000 0.780 152 P CB 0.404 32.140 31.700 0.059 0.000 0.898 153 K N 2.818 123.267 120.400 0.082 0.000 2.148 153 K HA -0.130 4.190 4.320 -0.000 0.000 0.204 153 K C 1.309 178.003 176.600 0.157 0.000 1.050 153 K CA 1.417 57.762 56.287 0.096 0.000 0.942 153 K CB -0.229 32.316 32.500 0.075 0.000 0.724 153 K HN 0.284 nan 8.250 nan 0.000 0.446 154 R N 1.234 121.820 120.500 0.143 0.000 2.280 154 R HA 0.079 4.419 4.340 -0.000 0.000 0.207 154 R C 0.125 176.546 176.300 0.203 0.000 1.043 154 R CA 0.112 56.304 56.100 0.153 0.000 1.006 154 R CB 0.056 30.405 30.300 0.081 0.000 0.885 154 R HN -0.033 nan 8.270 nan 0.000 0.467 155 V N 2.442 122.487 119.914 0.220 0.000 2.405 155 V HA 0.031 4.151 4.120 -0.000 0.000 0.264 155 V C 0.385 176.697 176.094 0.363 0.000 1.048 155 V CA 0.010 62.463 62.300 0.255 0.000 0.966 155 V CB 0.335 32.289 31.823 0.219 0.000 1.015 155 V HN 0.246 nan 8.190 nan 0.000 0.477 156 H N 4.812 123.958 119.070 0.127 0.000 2.496 156 H HA 0.532 5.088 4.556 -0.000 0.000 0.342 156 H C -0.701 174.697 175.328 0.116 0.000 1.170 156 H CA -1.000 55.113 56.048 0.110 0.000 1.274 156 H CB 2.105 31.919 29.762 0.086 0.000 1.538 156 H HN 0.349 nan 8.280 nan 0.000 0.542 157 I N 2.094 122.758 120.570 0.156 0.000 2.465 157 I HA 0.095 4.265 4.170 -0.000 0.000 0.291 157 I C -0.002 176.164 176.117 0.081 0.000 1.014 157 I CA -0.395 60.936 61.300 0.050 0.000 1.093 157 I CB 1.463 39.453 38.000 -0.017 0.000 1.267 157 I HN 0.594 nan 8.210 nan 0.000 0.431 158 N N 5.837 124.591 118.700 0.090 0.000 2.417 158 N HA 0.381 5.121 4.740 -0.000 0.000 0.274 158 N C -1.316 174.277 175.510 0.139 0.000 0.987 158 N CA -0.343 52.781 53.050 0.123 0.000 0.912 158 N CB 2.065 40.626 38.487 0.123 0.000 1.177 158 N HN 0.260 nan 8.380 nan 0.000 0.490 159 V N 4.636 124.647 119.914 0.163 0.000 2.368 159 V HA 0.353 4.472 4.120 -0.000 0.000 0.266 159 V C 0.454 176.670 176.094 0.203 0.000 1.045 159 V CA -0.383 62.034 62.300 0.195 0.000 0.899 159 V CB 0.312 32.248 31.823 0.187 0.000 1.006 159 V HN 0.534 nan 8.190 nan 0.000 0.470 160 R N 3.210 123.819 120.500 0.182 0.000 2.393 160 R HA 0.680 5.020 4.340 -0.000 0.000 0.310 160 R C 0.250 176.530 176.300 -0.033 0.000 0.968 160 R CA -0.423 55.696 56.100 0.030 0.000 0.867 160 R CB 2.173 32.399 30.300 -0.124 0.000 1.124 160 R HN 0.842 nan 8.270 nan 0.000 0.450 161 G N 2.432 111.100 108.800 -0.219 0.000 2.416 161 G HA2 0.678 4.638 3.960 -0.000 0.000 0.329 161 G HA3 0.678 4.638 3.960 -0.000 0.000 0.329 161 G C -1.117 173.465 174.900 -0.530 0.000 1.173 161 G CA -0.323 44.666 45.100 -0.185 0.000 0.929 161 G HN 0.351 nan 8.290 nan 0.000 0.475 162 F N -0.275 119.706 119.950 0.052 0.000 2.629 162 F HA 0.749 5.276 4.527 -0.000 0.000 0.316 162 F C 0.516 176.289 175.800 -0.046 0.000 1.081 162 F CA -0.688 57.322 58.000 0.018 0.000 0.954 162 F CB 2.860 41.871 39.000 0.018 0.000 1.337 162 F HN 0.670 nan 8.300 nan 0.000 0.474 163 T N -2.554 112.073 114.554 0.121 0.000 2.865 163 T HA 0.557 4.907 4.350 -0.000 0.000 0.294 163 T C -0.937 173.740 174.700 -0.038 0.000 1.119 163 T CA -0.912 61.197 62.100 0.015 0.000 1.007 163 T CB 1.896 70.748 68.868 -0.026 0.000 1.225 163 T HN 0.551 nan 8.240 nan 0.000 0.515 164 D N 0.131 120.496 120.400 -0.059 0.000 2.376 164 D HA 0.197 4.837 4.640 -0.000 0.000 0.268 164 D C 0.400 176.533 176.300 -0.277 0.000 1.252 164 D CA -0.245 53.694 54.000 -0.102 0.000 1.041 164 D CB 0.044 40.821 40.800 -0.038 0.000 1.109 164 D HN 0.696 nan 8.370 nan 0.000 0.552 165 D N -2.409 117.857 120.400 -0.224 0.000 2.501 165 D HA 0.048 4.688 4.640 -0.000 0.000 0.226 165 D C -0.079 176.170 176.300 -0.086 0.000 1.198 165 D CA -0.410 53.411 54.000 -0.299 0.000 0.830 165 D CB -0.904 39.796 40.800 -0.166 0.000 1.014 165 D HN 0.391 nan 8.370 nan 0.000 0.496 166 T N -0.791 113.771 114.554 0.013 0.000 2.919 166 T HA 0.313 4.663 4.350 -0.000 0.000 0.302 166 T C -2.183 172.646 174.700 0.215 0.000 1.031 166 T CA -1.338 60.822 62.100 0.100 0.000 1.127 166 T CB 1.006 69.924 68.868 0.083 0.000 0.952 166 T HN -0.056 nan 8.240 nan 0.000 0.540 167 P HA 0.121 nan 4.420 nan 0.000 0.264 167 P C -0.010 177.334 177.300 0.073 0.000 1.193 167 P CA -0.222 62.945 63.100 0.111 0.000 0.763 167 P CB 0.477 32.217 31.700 0.067 0.000 0.810 168 L N 3.151 124.372 121.223 -0.003 0.000 2.888 168 L HA 0.086 4.426 4.340 -0.000 0.000 0.237 168 L C 0.844 177.713 176.870 -0.001 0.000 1.288 168 L CA -0.676 54.144 54.840 -0.033 0.000 1.110 168 L CB -0.335 41.628 42.059 -0.161 0.000 1.441 168 L HN 0.225 nan 8.230 nan 0.000 0.474 169 V N -1.815 118.109 119.914 0.016 0.000 2.585 169 V HA 0.326 4.446 4.120 -0.000 0.000 0.296 169 V C 0.937 177.040 176.094 0.015 0.000 1.035 169 V CA -0.507 61.802 62.300 0.015 0.000 1.084 169 V CB 0.005 31.840 31.823 0.020 0.000 0.953 169 V HN 0.604 nan 8.190 nan 0.000 0.483 170 K N 1.028 121.432 120.400 0.007 0.000 4.418 170 K HA -0.109 4.211 4.320 -0.000 0.000 0.285 170 K C 0.163 176.766 176.600 0.004 0.000 0.874 170 K CA 1.504 57.791 56.287 0.001 0.000 0.844 170 K CB -2.215 30.287 32.500 0.003 0.000 1.691 170 K HN 1.973 nan 8.250 nan 0.000 0.433 171 T N -1.882 112.671 114.554 -0.002 0.000 2.841 171 T HA 0.625 4.975 4.350 -0.000 0.000 0.296 171 T C 1.404 176.059 174.700 -0.075 0.000 1.166 171 T CA 0.166 62.265 62.100 -0.002 0.000 1.007 171 T CB 1.321 70.234 68.868 0.075 0.000 1.253 171 T HN 0.901 nan 8.240 nan 0.000 0.511 172 R N 0.723 121.102 120.500 -0.202 0.000 2.148 172 R HA 0.136 4.476 4.340 -0.000 0.000 0.227 172 R C -0.113 175.941 176.300 -0.411 0.000 1.103 172 R CA 1.080 56.962 56.100 -0.363 0.000 0.983 172 R CB -0.487 29.507 30.300 -0.510 0.000 0.874 172 R HN 0.394 nan 8.270 nan 0.000 0.451 173 F N 1.732 121.660 119.950 -0.037 0.000 2.427 173 F HA 0.273 4.800 4.527 -0.000 0.000 0.352 173 F C 1.082 176.842 175.800 -0.067 0.000 1.100 173 F CA -0.829 57.141 58.000 -0.050 0.000 1.191 173 F CB 1.336 40.298 39.000 -0.064 0.000 1.128 173 F HN -0.219 nan 8.300 nan 0.000 0.533 174 K N 0.941 121.410 120.400 0.114 0.000 2.400 174 K HA 0.084 4.404 4.320 -0.000 0.000 0.194 174 K C 0.239 176.849 176.600 0.018 0.000 1.033 174 K CA 0.362 56.675 56.287 0.043 0.000 1.021 174 K CB 0.077 32.597 32.500 0.033 0.000 0.808 174 K HN 0.643 nan 8.250 nan 0.000 0.505 175 S N -1.661 114.053 115.700 0.022 0.000 2.567 175 S HA 0.288 4.758 4.470 -0.000 0.000 0.270 175 S C 0.280 174.813 174.600 -0.112 0.000 1.152 175 S CA -0.729 57.443 58.200 -0.046 0.000 0.835 175 S CB 0.819 64.071 63.200 0.087 0.000 1.115 175 S HN 0.158 nan 8.310 nan 0.000 0.459 176 H N 0.226 119.272 119.070 -0.041 0.000 2.423 176 H HA 0.054 4.610 4.556 -0.000 0.000 0.297 176 H C 0.992 176.213 175.328 -0.180 0.000 1.075 176 H CA 2.405 58.361 56.048 -0.152 0.000 1.342 176 H CB -0.280 29.362 29.762 -0.200 0.000 1.395 176 H HN 0.630 nan 8.280 nan 0.000 0.530 177 Y N 0.952 121.279 120.300 0.045 0.000 2.165 177 Y HA -0.227 4.323 4.550 -0.000 0.000 0.286 177 Y C 2.625 178.502 175.900 -0.038 0.000 1.155 177 Y CA 1.566 59.658 58.100 -0.013 0.000 1.164 177 Y CB -0.188 38.259 38.460 -0.021 0.000 0.978 177 Y HN 0.318 nan 8.280 nan 0.000 0.513 178 E N -0.109 120.170 120.200 0.132 0.000 2.051 178 E HA -0.231 4.118 4.350 -0.000 0.000 0.192 178 E C 2.140 178.675 176.600 -0.107 0.000 0.991 178 E CA 1.201 57.656 56.400 0.092 0.000 0.799 178 E CB -0.293 29.525 29.700 0.196 0.000 0.748 178 E HN 0.341 nan 8.360 nan 0.000 0.449 179 L N 0.863 121.833 121.223 -0.421 0.000 2.046 179 L HA -0.084 4.256 4.340 -0.000 0.000 0.208 179 L C 2.217 178.817 176.870 -0.451 0.000 1.077 179 L CA 2.203 56.493 54.840 -0.917 0.000 0.747 179 L CB -0.774 40.735 42.059 -0.917 0.000 0.896 179 L HN 0.121 nan 8.230 nan 0.000 0.432 180 A N -0.535 122.147 122.820 -0.230 0.000 1.933 180 A HA -0.055 4.265 4.320 -0.000 0.000 0.218 180 A C 2.446 179.995 177.584 -0.058 0.000 1.175 180 A CA 1.672 53.620 52.037 -0.147 0.000 0.628 180 A CB -1.098 17.845 19.000 -0.096 0.000 0.814 180 A HN 0.571 nan 8.150 nan 0.000 0.444 181 A N 0.201 123.036 122.820 0.026 0.000 1.902 181 A HA -0.185 4.135 4.320 -0.000 0.000 0.217 181 A C 1.962 179.592 177.584 0.076 0.000 1.181 181 A CA 1.551 53.686 52.037 0.163 0.000 0.623 181 A CB -0.632 18.502 19.000 0.223 0.000 0.818 181 A HN 0.620 nan 8.150 nan 0.000 0.443 182 N N -0.673 118.028 118.700 0.001 0.000 2.244 182 N HA -0.101 4.639 4.740 -0.000 0.000 0.183 182 N C 1.948 177.449 175.510 -0.015 0.000 1.016 182 N CA 0.987 54.060 53.050 0.038 0.000 0.866 182 N CB -0.163 38.383 38.487 0.098 0.000 0.980 182 N HN 0.500 nan 8.380 nan 0.000 0.430 183 R N 0.984 121.398 120.500 -0.144 0.000 2.057 183 R HA 0.033 4.373 4.340 -0.000 0.000 0.229 183 R C 2.404 178.705 176.300 0.002 0.000 1.136 183 R CA 1.202 57.173 56.100 -0.215 0.000 0.952 183 R CB -0.329 29.617 30.300 -0.589 0.000 0.848 183 R HN 0.118 nan 8.270 nan 0.000 0.430 184 A N 0.775 123.612 122.820 0.029 0.000 1.851 184 A HA -0.262 4.057 4.320 -0.000 0.000 0.216 184 A C 2.066 179.638 177.584 -0.020 0.000 1.195 184 A CA 1.639 53.741 52.037 0.109 0.000 0.622 184 A CB -0.995 18.154 19.000 0.249 0.000 0.831 184 A HN 0.498 nan 8.150 nan 0.000 0.444 185 Y N 0.653 120.720 120.300 -0.389 0.000 2.128 185 Y HA -0.246 4.304 4.550 -0.000 0.000 0.284 185 Y C 2.495 178.205 175.900 -0.317 0.000 1.154 185 Y CA 2.239 59.913 58.100 -0.709 0.000 1.149 185 Y CB -0.423 37.431 38.460 -1.010 0.000 0.976 185 Y HN 0.275 nan 8.280 nan 0.000 0.505 186 R N -0.589 119.714 120.500 -0.328 0.000 2.105 186 R HA -0.155 4.185 4.340 -0.000 0.000 0.239 186 R C 2.211 178.350 176.300 -0.269 0.000 1.135 186 R CA 1.703 57.617 56.100 -0.311 0.000 0.967 186 R CB -0.667 29.598 30.300 -0.059 0.000 0.861 186 R HN 0.292 nan 8.270 nan 0.000 0.442 187 V N 1.242 121.055 119.914 -0.169 0.000 2.261 187 V HA -0.293 3.827 4.120 -0.000 0.000 0.246 187 V C 2.373 178.340 176.094 -0.212 0.000 1.047 187 V CA 1.947 64.126 62.300 -0.202 0.000 1.015 187 V CB -0.441 31.294 31.823 -0.148 0.000 0.642 187 V HN 0.371 nan 8.190 nan 0.000 0.446 188 M N -0.149 119.343 119.600 -0.181 0.000 2.082 188 M HA -0.294 4.186 4.480 -0.000 0.000 0.258 188 M C 2.334 178.496 176.300 -0.231 0.000 1.069 188 M CA 2.261 57.471 55.300 -0.149 0.000 1.102 188 M CB -0.286 32.263 32.600 -0.084 0.000 1.336 188 M HN 0.245 nan 8.290 nan 0.000 0.404 189 K N -0.479 119.672 120.400 -0.416 0.000 2.063 189 K HA -0.157 4.162 4.320 -0.000 0.000 0.208 189 K C 1.558 177.986 176.600 -0.286 0.000 1.048 189 K CA 1.888 57.925 56.287 -0.416 0.000 0.928 189 K CB -0.125 31.987 32.500 -0.647 0.000 0.713 189 K HN 0.315 nan 8.250 nan 0.000 0.442 190 V N 1.653 121.408 119.914 -0.265 0.000 2.427 190 V HA -0.239 3.881 4.120 -0.000 0.000 0.248 190 V C 2.272 178.276 176.094 -0.150 0.000 1.051 190 V CA 1.481 63.638 62.300 -0.238 0.000 1.048 190 V CB -0.375 31.348 31.823 -0.167 0.000 0.666 190 V HN 0.316 nan 8.190 nan 0.000 0.456 191 L N -0.599 120.569 121.223 -0.092 0.000 2.042 191 L HA -0.220 4.120 4.340 -0.000 0.000 0.210 191 L C 2.384 179.244 176.870 -0.017 0.000 1.076 191 L CA 1.793 56.628 54.840 -0.007 0.000 0.749 191 L CB -0.540 41.509 42.059 -0.017 0.000 0.893 191 L HN 0.263 nan 8.230 nan 0.000 0.432 192 I N -0.632 119.895 120.570 -0.072 0.000 2.226 192 I HA -0.325 3.845 4.170 -0.000 0.000 0.245 192 I C 2.606 178.669 176.117 -0.091 0.000 1.100 192 I CA 1.389 62.648 61.300 -0.067 0.000 1.374 192 I CB -0.270 37.683 38.000 -0.078 0.000 1.057 192 I HN 0.354 nan 8.210 nan 0.000 0.413 193 Q N -0.345 119.348 119.800 -0.178 0.000 2.167 193 Q HA -0.177 4.163 4.340 -0.000 0.000 0.202 193 Q C 1.467 177.319 176.000 -0.247 0.000 0.970 193 Q CA 1.442 57.093 55.803 -0.254 0.000 0.855 193 Q CB -0.106 28.401 28.738 -0.385 0.000 0.911 193 Q HN 0.599 nan 8.270 nan 0.000 0.438 194 Y N -0.951 119.323 120.300 -0.044 0.000 2.462 194 Y HA 0.159 4.709 4.550 -0.000 0.000 0.293 194 Y C 1.271 177.159 175.900 -0.020 0.000 1.195 194 Y CA 0.036 58.118 58.100 -0.030 0.000 1.276 194 Y CB 0.721 39.162 38.460 -0.032 0.000 1.082 194 Y HN 0.244 nan 8.280 nan 0.000 0.514 195 G N -0.562 108.287 108.800 0.082 0.000 2.192 195 G HA2 -0.238 3.722 3.960 -0.000 0.000 0.193 195 G HA3 -0.238 3.722 3.960 -0.000 0.000 0.193 195 G C -0.165 174.757 174.900 0.037 0.000 0.999 195 G CA -0.232 44.900 45.100 0.053 0.000 0.659 195 G HN 0.040 nan 8.290 nan 0.000 0.503 196 V N 2.031 121.966 119.914 0.036 0.000 2.572 196 V HA 0.223 4.343 4.120 -0.000 0.000 0.291 196 V C 1.067 177.162 176.094 0.002 0.000 1.039 196 V CA -0.653 61.660 62.300 0.022 0.000 1.055 196 V CB 1.299 33.136 31.823 0.023 0.000 0.969 196 V HN 0.410 nan 8.190 nan 0.000 0.482 197 N N 6.473 125.170 118.700 -0.004 0.000 2.414 197 N HA 0.025 4.765 4.740 -0.000 0.000 0.268 197 N C -1.550 173.942 175.510 -0.030 0.000 1.286 197 N CA -1.013 52.027 53.050 -0.017 0.000 0.896 197 N CB 1.590 40.062 38.487 -0.024 0.000 1.093 197 N HN 0.391 nan 8.380 nan 0.000 0.480 198 P HA -0.124 nan 4.420 nan 0.000 0.218 198 P C 0.885 178.172 177.300 -0.022 0.000 1.146 198 P CA 1.080 64.177 63.100 -0.005 0.000 0.813 198 P CB 0.270 31.978 31.700 0.013 0.000 0.778 199 N N -0.719 117.954 118.700 -0.045 0.000 2.453 199 N HA -0.138 4.602 4.740 -0.000 0.000 0.183 199 N C 1.539 176.869 175.510 -0.299 0.000 1.041 199 N CA 0.969 53.972 53.050 -0.078 0.000 0.900 199 N CB -0.310 38.158 38.487 -0.033 0.000 0.961 199 N HN 0.192 nan 8.380 nan 0.000 0.443 200 Q N -0.944 118.661 119.800 -0.324 0.000 2.392 200 Q HA 0.226 4.566 4.340 -0.000 0.000 0.203 200 Q C -0.360 175.479 176.000 -0.268 0.000 0.917 200 Q CA 0.123 55.596 55.803 -0.550 0.000 0.939 200 Q CB 0.743 29.331 28.738 -0.250 0.000 1.063 200 Q HN 0.329 nan 8.270 nan 0.000 0.516 201 L N 0.363 121.523 121.223 -0.106 0.000 2.334 201 L HA 0.486 4.826 4.340 -0.000 0.000 0.273 201 L C -0.202 176.717 176.870 0.081 0.000 1.013 201 L CA -0.638 54.211 54.840 0.015 0.000 0.816 201 L CB 1.978 44.055 42.059 0.030 0.000 1.278 201 L HN -0.036 nan 8.230 nan 0.000 0.431 202 S N 0.994 116.770 115.700 0.128 0.000 2.625 202 S HA 0.788 5.258 4.470 -0.000 0.000 0.271 202 S C -1.110 173.630 174.600 0.233 0.000 1.161 202 S CA -0.775 57.514 58.200 0.149 0.000 0.820 202 S CB 2.098 65.348 63.200 0.083 0.000 1.137 202 S HN 0.479 nan 8.310 nan 0.000 0.470 203 F N -0.758 119.234 119.950 0.071 0.000 2.588 203 F HA 0.917 5.444 4.527 -0.000 0.000 0.310 203 F C -1.058 174.774 175.800 0.053 0.000 1.082 203 F CA -0.653 57.392 58.000 0.075 0.000 0.929 203 F CB 1.715 40.781 39.000 0.110 0.000 1.254 203 F HN 0.615 nan 8.300 nan 0.000 0.455 204 S N 1.473 117.227 115.700 0.091 0.000 2.541 204 S HA 0.568 5.038 4.470 -0.000 0.000 0.280 204 S C -1.162 173.487 174.600 0.082 0.000 1.112 204 S CA -0.893 57.296 58.200 -0.019 0.000 0.925 204 S CB 1.687 64.933 63.200 0.076 0.000 1.067 204 S HN 0.857 nan 8.310 nan 0.000 0.479 205 S N 1.201 116.891 115.700 -0.017 0.000 2.457 205 S HA 0.476 4.946 4.470 -0.000 0.000 0.289 205 S C -0.521 174.024 174.600 -0.092 0.000 1.163 205 S CA -0.416 57.801 58.200 0.029 0.000 1.078 205 S CB 0.177 63.454 63.200 0.128 0.000 0.987 205 S HN 0.699 nan 8.310 nan 0.000 0.482 206 Y N 3.921 124.078 120.300 -0.237 0.000 2.444 206 Y HA 0.279 4.829 4.550 -0.000 0.000 0.249 206 Y C 1.891 177.670 175.900 -0.202 0.000 1.134 206 Y CA 0.292 58.289 58.100 -0.172 0.000 1.261 206 Y CB 0.151 38.331 38.460 -0.466 0.000 1.143 206 Y HN 1.051 nan 8.280 nan 0.000 0.523 207 G N 1.084 109.736 108.800 -0.247 0.000 2.614 207 G HA2 -0.436 3.524 3.960 -0.000 0.000 0.303 207 G HA3 -0.436 3.524 3.960 -0.000 0.000 0.303 207 G C 1.249 176.012 174.900 -0.228 0.000 1.270 207 G CA 0.861 45.648 45.100 -0.521 0.000 0.988 207 G HN 0.556 nan 8.290 nan 0.000 0.551 208 S N 0.100 115.618 115.700 -0.303 0.000 2.593 208 S HA 0.333 4.803 4.470 -0.000 0.000 0.217 208 S C 1.322 175.892 174.600 -0.051 0.000 0.966 208 S CA 1.327 59.411 58.200 -0.193 0.000 0.914 208 S CB -0.567 62.422 63.200 -0.351 0.000 0.776 208 S HN 2.037 nan 8.310 nan 0.000 0.523 209 T N 0.940 115.495 114.554 0.003 0.000 2.802 209 T HA 0.209 4.559 4.350 -0.000 0.000 0.305 209 T C 0.318 175.157 174.700 0.231 0.000 1.053 209 T CA -0.202 61.968 62.100 0.118 0.000 1.058 209 T CB -0.300 68.669 68.868 0.169 0.000 0.988 209 T HN 0.482 nan 8.240 nan 0.000 0.539 210 N N 0.786 119.586 118.700 0.167 0.000 2.725 210 N HA -0.106 4.634 4.740 -0.000 0.000 0.251 210 N C -2.369 173.108 175.510 -0.055 0.000 1.031 210 N CA 0.235 53.343 53.050 0.098 0.000 0.720 210 N CB -1.084 37.520 38.487 0.194 0.000 0.930 210 N HN 0.654 nan 8.380 nan 0.000 0.543 211 P HA 0.029 nan 4.420 nan 0.000 0.267 211 P C 1.215 178.433 177.300 -0.138 0.000 1.200 211 P CA -0.052 62.990 63.100 -0.096 0.000 0.772 211 P CB 0.742 32.410 31.700 -0.053 0.000 0.855 212 I N 0.549 121.019 120.570 -0.167 0.000 2.286 212 I HA -0.091 4.078 4.170 -0.000 0.000 0.245 212 I C 1.333 177.402 176.117 -0.081 0.000 1.104 212 I CA 1.273 62.492 61.300 -0.135 0.000 1.397 212 I CB -0.180 37.743 38.000 -0.129 0.000 1.072 212 I HN 0.396 nan 8.210 nan 0.000 0.417 213 A N -0.035 122.745 122.820 -0.066 0.000 2.469 213 A HA 0.675 4.995 4.320 -0.000 0.000 0.299 213 A C -2.584 174.978 177.584 -0.037 0.000 1.098 213 A CA -1.517 50.493 52.037 -0.045 0.000 0.737 213 A CB 0.613 19.590 19.000 -0.037 0.000 1.312 213 A HN -0.175 nan 8.150 nan 0.000 0.414 214 P HA 0.118 nan 4.420 nan 0.000 0.268 214 P C -0.609 176.678 177.300 -0.022 0.000 1.204 214 P CA 0.206 63.292 63.100 -0.023 0.000 0.768 214 P CB 0.107 31.797 31.700 -0.017 0.000 0.842 215 N N 1.959 120.645 118.700 -0.024 0.000 3.254 215 N HA 0.029 4.769 4.740 -0.000 0.000 0.308 215 N C -0.091 175.411 175.510 -0.014 0.000 1.281 215 N CA -0.061 52.976 53.050 -0.022 0.000 1.212 215 N CB -0.309 38.157 38.487 -0.034 0.000 1.478 215 N HN 0.437 nan 8.380 nan 0.000 0.548 216 D N -1.303 119.091 120.400 -0.010 0.000 2.540 216 D HA 0.045 4.684 4.640 -0.000 0.000 0.229 216 D C -0.353 175.945 176.300 -0.003 0.000 1.250 216 D CA -0.395 53.602 54.000 -0.006 0.000 0.817 216 D CB 0.005 40.801 40.800 -0.006 0.000 1.060 216 D HN 0.141 nan 8.370 nan 0.000 0.508 217 S N -1.549 114.150 115.700 -0.002 0.000 2.586 217 S HA 0.241 4.711 4.470 -0.000 0.000 0.277 217 S C 0.367 174.970 174.600 0.004 0.000 1.131 217 S CA -0.890 57.311 58.200 0.001 0.000 0.848 217 S CB 0.468 63.668 63.200 -0.000 0.000 1.091 217 S HN -0.032 nan 8.310 nan 0.000 0.453 218 L N 1.071 122.299 121.223 0.008 0.000 2.013 218 L HA -0.155 4.185 4.340 -0.000 0.000 0.212 218 L C 2.900 179.777 176.870 0.011 0.000 1.073 218 L CA 2.515 57.363 54.840 0.013 0.000 0.753 218 L CB -0.623 41.446 42.059 0.016 0.000 0.890 218 L HN 1.064 nan 8.230 nan 0.000 0.432 219 E N 0.746 120.950 120.200 0.007 0.000 2.095 219 E HA -0.299 4.050 4.350 -0.000 0.000 0.212 219 E C 1.796 178.397 176.600 0.001 0.000 1.044 219 E CA 2.368 58.770 56.400 0.003 0.000 0.857 219 E CB -0.244 29.456 29.700 -0.001 0.000 0.764 219 E HN 0.404 nan 8.360 nan 0.000 0.462 220 N N -0.114 118.584 118.700 -0.003 0.000 2.109 220 N HA -0.067 4.673 4.740 -0.000 0.000 0.188 220 N C 1.955 177.461 175.510 -0.006 0.000 1.034 220 N CA 1.293 54.338 53.050 -0.009 0.000 0.846 220 N CB -0.394 38.085 38.487 -0.013 0.000 1.010 220 N HN 0.196 nan 8.380 nan 0.000 0.425 221 R N 0.425 120.923 120.500 -0.002 0.000 2.119 221 R HA -0.062 4.278 4.340 -0.000 0.000 0.246 221 R C 2.073 178.383 176.300 0.016 0.000 1.146 221 R CA 1.168 57.268 56.100 0.001 0.000 0.962 221 R CB -0.186 30.116 30.300 0.005 0.000 0.863 221 R HN 0.230 nan 8.270 nan 0.000 0.442 222 M N 0.732 120.346 119.600 0.024 0.000 2.213 222 M HA -0.132 4.348 4.480 -0.000 0.000 0.263 222 M C 1.748 178.074 176.300 0.042 0.000 1.062 222 M CA 1.453 56.778 55.300 0.041 0.000 1.105 222 M CB -0.583 32.040 32.600 0.038 0.000 1.385 222 M HN -0.061 nan 8.290 nan 0.000 0.417 223 K N 0.410 120.821 120.400 0.018 0.000 2.152 223 K HA -0.092 4.228 4.320 -0.000 0.000 0.206 223 K C 1.496 178.103 176.600 0.011 0.000 1.048 223 K CA 0.974 57.266 56.287 0.007 0.000 0.933 223 K CB -0.769 31.721 32.500 -0.018 0.000 0.721 223 K HN 0.383 nan 8.250 nan 0.000 0.447 224 N N 1.134 119.840 118.700 0.010 0.000 2.446 224 N HA -0.050 4.690 4.740 -0.000 0.000 0.179 224 N C -0.271 175.281 175.510 0.070 0.000 1.054 224 N CA 0.260 53.311 53.050 0.003 0.000 0.905 224 N CB -0.180 38.295 38.487 -0.019 0.000 0.973 224 N HN 0.281 nan 8.380 nan 0.000 0.448 225 N N 1.993 120.755 118.700 0.104 0.000 2.663 225 N HA 0.083 4.823 4.740 -0.000 0.000 0.250 225 N C -0.092 175.605 175.510 0.311 0.000 1.129 225 N CA -0.253 52.894 53.050 0.161 0.000 0.995 225 N CB 0.456 39.034 38.487 0.151 0.000 1.324 225 N HN 0.160 nan 8.380 nan 0.000 0.512 226 R N -0.070 120.641 120.500 0.351 0.000 2.733 226 R HA 0.527 4.866 4.340 -0.000 0.000 0.272 226 R C -2.126 174.506 176.300 0.554 0.000 1.029 226 R CA -0.685 55.711 56.100 0.493 0.000 0.888 226 R CB 0.476 30.943 30.300 0.279 0.000 1.251 226 R HN 0.008 nan 8.270 nan 0.000 0.464 227 V N 1.076 121.366 119.914 0.627 0.000 2.604 227 V HA 0.474 4.593 4.120 -0.000 0.000 0.305 227 V C -0.272 176.104 176.094 0.470 0.000 1.043 227 V CA -0.681 61.961 62.300 0.570 0.000 0.888 227 V CB 1.863 34.037 31.823 0.585 0.000 0.995 227 V HN 0.719 nan 8.190 nan 0.000 0.429 228 E N 3.972 124.437 120.200 0.441 0.000 2.244 228 E HA 0.561 4.910 4.350 -0.000 0.000 0.266 228 E C -1.267 175.519 176.600 0.311 0.000 0.914 228 E CA -0.891 55.692 56.400 0.305 0.000 0.794 228 E CB 2.496 32.429 29.700 0.388 0.000 1.210 228 E HN 0.367 nan 8.360 nan 0.000 0.414 229 I N 2.684 123.328 120.570 0.122 0.000 2.312 229 I HA 0.278 4.448 4.170 -0.000 0.000 0.290 229 I C -0.679 175.355 176.117 -0.137 0.000 1.008 229 I CA -0.315 60.976 61.300 -0.014 0.000 1.226 229 I CB -0.092 37.787 38.000 -0.202 0.000 1.371 229 I HN 0.409 nan 8.210 nan 0.000 0.468 230 F N 6.068 125.886 119.950 -0.219 0.000 2.436 230 F HA 0.481 5.008 4.527 -0.000 0.000 0.340 230 F C 0.039 175.690 175.800 -0.248 0.000 1.113 230 F CA -0.563 57.348 58.000 -0.148 0.000 1.022 230 F CB 1.248 40.249 39.000 0.002 0.000 1.128 230 F HN 0.168 nan 8.300 nan 0.000 0.466 231 F N 1.249 121.286 119.950 0.146 0.000 2.404 231 F HA 0.396 4.923 4.527 -0.000 0.000 0.339 231 F C 0.516 176.405 175.800 0.149 0.000 1.105 231 F CA -0.609 57.467 58.000 0.128 0.000 1.087 231 F CB 1.571 40.608 39.000 0.062 0.000 1.143 231 F HN 0.268 nan 8.300 nan 0.000 0.491 232 S N 2.385 118.270 115.700 0.307 0.000 2.448 232 S HA 0.604 5.074 4.470 -0.000 0.000 0.320 232 S C -0.538 174.173 174.600 0.184 0.000 1.071 232 S CA -0.212 58.115 58.200 0.212 0.000 1.113 232 S CB 0.631 63.932 63.200 0.168 0.000 0.972 232 S HN 0.785 nan 8.310 nan 0.000 0.465 233 T N 3.039 117.676 114.554 0.139 0.000 2.889 233 T HA 0.454 4.804 4.350 -0.000 0.000 0.315 233 T C -1.453 173.285 174.700 0.064 0.000 1.291 233 T CA -0.736 61.427 62.100 0.104 0.000 1.028 233 T CB 1.318 70.248 68.868 0.104 0.000 1.235 233 T HN 0.745 nan 8.240 nan 0.000 0.491 234 D N 2.080 122.509 120.400 0.047 0.000 2.451 234 D HA 0.560 5.200 4.640 -0.000 0.000 0.259 234 D C 1.541 177.856 176.300 0.025 0.000 1.201 234 D CA -0.054 53.965 54.000 0.032 0.000 1.028 234 D CB 0.472 41.286 40.800 0.024 0.000 1.095 234 D HN 0.573 nan 8.370 nan 0.000 0.539 235 A N 0.383 123.214 122.820 0.018 0.000 1.933 235 A HA -0.214 4.105 4.320 -0.000 0.000 0.218 235 A C 1.794 179.384 177.584 0.010 0.000 1.175 235 A CA 1.372 53.415 52.037 0.011 0.000 0.628 235 A CB -0.763 18.242 19.000 0.008 0.000 0.814 235 A HN 0.589 nan 8.150 nan 0.000 0.444 236 N N 0.405 119.113 118.700 0.013 0.000 2.250 236 N HA -0.078 4.662 4.740 -0.000 0.000 0.181 236 N C 0.827 176.346 175.510 0.015 0.000 1.017 236 N CA 1.344 54.402 53.050 0.013 0.000 0.866 236 N CB -0.396 38.099 38.487 0.014 0.000 0.985 236 N HN 0.400 nan 8.380 nan 0.000 0.429 237 D N 0.700 121.112 120.400 0.020 0.000 2.269 237 D HA -0.026 4.614 4.640 -0.000 0.000 0.208 237 D C 1.998 178.303 176.300 0.008 0.000 0.963 237 D CA 0.064 54.077 54.000 0.022 0.000 0.864 237 D CB -0.115 40.708 40.800 0.038 0.000 0.936 237 D HN 0.158 nan 8.370 nan 0.000 0.505 238 L N 0.677 121.902 121.223 0.003 0.000 2.127 238 L HA -0.200 4.140 4.340 -0.000 0.000 0.211 238 L C 2.031 178.896 176.870 -0.009 0.000 1.089 238 L CA 1.136 55.964 54.840 -0.020 0.000 0.757 238 L CB -0.038 42.010 42.059 -0.020 0.000 0.899 238 L HN -0.068 nan 8.230 nan 0.000 0.434 239 S N -0.592 115.116 115.700 0.014 0.000 2.371 239 S HA -0.144 4.326 4.470 -0.000 0.000 0.224 239 S C 1.823 176.444 174.600 0.036 0.000 1.029 239 S CA 1.093 59.320 58.200 0.046 0.000 0.978 239 S CB -0.210 63.010 63.200 0.034 0.000 0.833 239 S HN 0.408 nan 8.310 nan 0.000 0.466 240 K N 1.232 121.639 120.400 0.011 0.000 2.063 240 K HA -0.015 4.304 4.320 -0.000 0.000 0.208 240 K C 1.969 178.557 176.600 -0.019 0.000 1.048 240 K CA 1.390 57.675 56.287 -0.003 0.000 0.928 240 K CB -0.462 32.040 32.500 0.003 0.000 0.713 240 K HN 0.348 nan 8.250 nan 0.000 0.442 241 I N 0.166 120.712 120.570 -0.041 0.000 2.226 241 I HA -0.295 3.875 4.170 -0.000 0.000 0.245 241 I C 2.653 178.723 176.117 -0.078 0.000 1.100 241 I CA 1.289 62.521 61.300 -0.113 0.000 1.374 241 I CB -0.508 37.322 38.000 -0.283 0.000 1.057 241 I HN 0.325 nan 8.210 nan 0.000 0.413 242 H N 0.572 119.558 119.070 -0.139 0.000 2.290 242 H HA -0.220 4.336 4.556 -0.000 0.000 0.298 242 H C 2.589 177.883 175.328 -0.058 0.000 1.087 242 H CA 1.889 57.875 56.048 -0.104 0.000 1.291 242 H CB 0.196 29.910 29.762 -0.079 0.000 1.369 242 H HN 0.308 nan 8.280 nan 0.000 0.492 243 S N 0.326 115.937 115.700 -0.147 0.000 2.359 243 S HA -0.165 4.305 4.470 -0.000 0.000 0.223 243 S C 2.293 176.825 174.600 -0.114 0.000 1.039 243 S CA 1.710 59.805 58.200 -0.174 0.000 1.042 243 S CB -0.580 62.564 63.200 -0.093 0.000 0.915 243 S HN 0.491 nan 8.310 nan 0.000 0.439 244 I N 0.814 121.344 120.570 -0.067 0.000 2.394 244 I HA -0.104 4.066 4.170 -0.000 0.000 0.251 244 I C 2.306 178.405 176.117 -0.029 0.000 1.136 244 I CA 0.838 62.110 61.300 -0.046 0.000 1.425 244 I CB -0.252 37.732 38.000 -0.027 0.000 1.079 244 I HN 0.340 nan 8.210 nan 0.000 0.425 245 L N 0.088 121.311 121.223 -0.000 0.000 2.027 245 L HA -0.220 4.120 4.340 -0.000 0.000 0.206 245 L C 2.119 179.073 176.870 0.140 0.000 1.074 245 L CA 1.303 56.216 54.840 0.121 0.000 0.745 245 L CB -0.590 41.541 42.059 0.120 0.000 0.898 245 L HN 0.177 nan 8.230 nan 0.000 0.433 246 D N 0.236 120.636 120.400 0.001 0.000 2.133 246 D HA -0.214 4.426 4.640 -0.000 0.000 0.195 246 D C 1.774 178.061 176.300 -0.022 0.000 0.997 246 D CA 1.623 55.599 54.000 -0.039 0.000 0.840 246 D CB -0.266 40.404 40.800 -0.217 0.000 0.947 246 D HN 0.432 nan 8.370 nan 0.000 0.452 247 N N 0.066 118.731 118.700 -0.059 0.000 2.446 247 N HA -0.112 4.628 4.740 -0.000 0.000 0.179 247 N C 1.360 176.805 175.510 -0.110 0.000 1.054 247 N CA 0.821 53.829 53.050 -0.069 0.000 0.905 247 N CB -0.042 38.403 38.487 -0.070 0.000 0.973 247 N HN -0.023 nan 8.380 nan 0.000 0.448 248 E N -0.408 119.689 120.200 -0.172 0.000 2.230 248 E HA 0.058 4.408 4.350 -0.000 0.000 0.192 248 E C -0.267 175.971 176.600 -0.603 0.000 0.987 248 E CA 0.751 56.902 56.400 -0.416 0.000 0.841 248 E CB -0.155 29.194 29.700 -0.586 0.000 0.783 248 E HN 0.463 nan 8.360 nan 0.000 0.481 249 F N 0.085 120.037 119.950 0.002 0.000 2.850 249 F HA 0.452 4.979 4.527 -0.000 0.000 0.329 249 F C -0.200 175.594 175.800 -0.010 0.000 1.182 249 F CA -0.475 57.529 58.000 0.006 0.000 1.270 249 F CB 0.127 39.140 39.000 0.021 0.000 0.979 249 F HN -0.160 nan 8.300 nan 0.000 0.506 250 N N 0.000 118.744 118.700 0.073 0.000 1.763 250 N HA 0.000 4.740 4.740 -0.000 0.000 0.220 250 N CA 0.000 53.073 53.050 0.038 0.000 0.885 250 N CB 0.000 38.500 38.487 0.022 0.000 1.341 250 N HN 0.000 nan 8.380 nan 0.000 0.667