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_D 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 3.959 3.960 -0.002 0.000 0.244 119 G C 0.000 174.807 174.900 -0.154 0.000 0.946 119 G CA 0.000 45.044 45.100 -0.094 0.000 0.502 120 I N 1.516 121.961 120.570 -0.209 0.000 2.395 120 I HA 0.285 4.454 4.170 -0.002 0.000 0.289 120 I C -0.339 175.655 176.117 -0.205 0.000 1.023 120 I CA -0.293 60.813 61.300 -0.324 0.000 1.350 120 I CB 1.313 39.062 38.000 -0.419 0.000 1.409 120 I HN 0.216 nan 8.210 nan 0.000 0.507 121 D N 7.751 128.060 120.400 -0.153 0.000 2.253 121 D HA 0.359 4.998 4.640 -0.002 0.000 0.249 121 D C -2.091 174.156 176.300 -0.088 0.000 1.049 121 D CA -1.262 52.678 54.000 -0.099 0.000 0.929 121 D CB 0.783 41.519 40.800 -0.106 0.000 1.176 121 D HN 0.197 nan 8.370 nan 0.000 0.437 122 P HA 0.107 nan 4.420 nan 0.000 0.274 122 P C -0.428 176.788 177.300 -0.141 0.000 1.264 122 P CA -0.213 62.782 63.100 -0.175 0.000 0.795 122 P CB 0.311 31.990 31.700 -0.036 0.000 1.064 123 F N -0.662 119.358 119.950 0.118 0.000 2.375 123 F HA 0.240 4.767 4.527 -0.000 0.000 0.362 123 F C 0.901 176.702 175.800 0.001 0.000 1.129 123 F CA -0.034 57.995 58.000 0.049 0.000 1.154 123 F CB -0.406 38.565 39.000 -0.048 0.000 1.205 123 F HN -0.081 nan 8.300 nan 0.000 0.513 124 T N 4.744 119.367 114.554 0.115 0.000 2.744 124 T HA 0.385 4.734 4.350 -0.002 0.000 0.291 124 T C 0.022 174.698 174.700 -0.040 0.000 0.957 124 T CA -0.327 61.826 62.100 0.089 0.000 1.002 124 T CB 0.193 69.110 68.868 0.081 0.000 0.919 124 T HN 0.120 nan 8.240 nan 0.000 0.468 125 F N 1.474 121.502 119.950 0.130 0.000 2.399 125 F HA 0.215 4.740 4.527 -0.002 0.000 0.313 125 F C 1.957 177.808 175.800 0.085 0.000 1.202 125 F CA -0.420 57.644 58.000 0.107 0.000 1.192 125 F CB 0.631 39.690 39.000 0.099 0.000 1.256 125 F HN 0.497 nan 8.300 nan 0.000 0.558 126 E N 0.392 120.747 120.200 0.257 0.000 2.112 126 E HA -0.058 4.291 4.350 -0.002 0.000 0.190 126 E C -0.153 176.531 176.600 0.140 0.000 0.979 126 E CA 0.901 57.393 56.400 0.152 0.000 0.814 126 E CB -0.282 29.497 29.700 0.132 0.000 0.762 126 E HN 0.728 nan 8.360 nan 0.000 0.460 127 N N -2.848 115.950 118.700 0.163 0.000 3.243 127 N HA 0.344 5.083 4.740 -0.002 0.000 0.280 127 N C 0.316 175.901 175.510 0.125 0.000 1.545 127 N CA 0.041 53.165 53.050 0.122 0.000 0.854 127 N CB 0.324 38.871 38.487 0.100 0.000 1.612 127 N HN -0.160 nan 8.380 nan 0.000 0.577 128 A N -0.847 122.033 122.820 0.100 0.000 1.978 128 A HA -0.090 4.229 4.320 -0.002 0.000 0.220 128 A C 1.526 179.166 177.584 0.093 0.000 1.170 128 A CA 2.520 54.614 52.037 0.095 0.000 0.636 128 A CB -1.346 17.709 19.000 0.092 0.000 0.810 128 A HN 0.899 nan 8.150 nan 0.000 0.448 129 T N -3.815 110.800 114.554 0.102 0.000 3.044 129 T HA 0.318 4.667 4.350 -0.002 0.000 0.260 129 T C 0.625 175.413 174.700 0.147 0.000 1.019 129 T CA 0.513 62.686 62.100 0.121 0.000 0.921 129 T CB -0.184 68.772 68.868 0.146 0.000 1.053 129 T HN 0.319 nan 8.240 nan 0.000 0.533 130 S N 2.654 118.430 115.700 0.128 0.000 2.513 130 S HA 0.306 4.775 4.470 -0.002 0.000 0.276 130 S C 0.453 175.103 174.600 0.082 0.000 1.254 130 S CA -0.472 57.825 58.200 0.162 0.000 1.053 130 S CB 0.606 63.924 63.200 0.197 0.000 0.958 130 S HN 0.463 nan 8.310 nan 0.000 0.491 131 D N 3.055 123.521 120.400 0.110 0.000 2.440 131 D HA 0.258 4.897 4.640 -0.002 0.000 0.216 131 D C 0.477 176.945 176.300 0.280 0.000 1.150 131 D CA -0.315 53.680 54.000 -0.009 0.000 0.832 131 D CB -0.154 40.648 40.800 0.005 0.000 0.992 131 D HN 0.512 nan 8.370 nan 0.000 0.502 132 A N 0.723 123.733 122.820 0.315 0.000 2.425 132 A HA 0.489 4.808 4.320 -0.002 0.000 0.249 132 A C 0.228 177.966 177.584 0.255 0.000 1.084 132 A CA -0.351 51.831 52.037 0.242 0.000 0.781 132 A CB 0.219 19.316 19.000 0.162 0.000 1.019 132 A HN 0.337 nan 8.150 nan 0.000 0.490 133 I N 3.580 124.227 120.570 0.128 0.000 2.388 133 I HA 0.141 4.310 4.170 -0.002 0.000 0.281 133 I C -0.004 176.116 176.117 0.004 0.000 1.046 133 I CA -0.710 60.602 61.300 0.020 0.000 1.187 133 I CB 0.468 38.469 38.000 0.001 0.000 1.351 133 I HN 0.848 nan 8.210 nan 0.000 0.472 134 N N 4.905 123.601 118.700 -0.007 0.000 2.347 134 N HA 0.071 4.810 4.740 -0.002 0.000 0.253 134 N C 0.564 176.082 175.510 0.014 0.000 1.274 134 N CA -0.178 52.879 53.050 0.012 0.000 0.941 134 N CB 0.616 39.114 38.487 0.018 0.000 1.200 134 N HN 0.423 nan 8.380 nan 0.000 0.514 135 Q N -0.958 118.856 119.800 0.024 0.000 2.170 135 Q HA -0.114 4.225 4.340 -0.002 0.000 0.203 135 Q C 0.622 176.649 176.000 0.045 0.000 0.976 135 Q CA 1.426 57.249 55.803 0.034 0.000 0.858 135 Q CB -0.057 28.700 28.738 0.031 0.000 0.907 135 Q HN 0.608 nan 8.270 nan 0.000 0.433 136 D N 0.293 120.717 120.400 0.041 0.000 2.144 136 D HA -0.166 4.473 4.640 -0.002 0.000 0.199 136 D C 1.733 178.092 176.300 0.098 0.000 0.984 136 D CA 1.043 55.077 54.000 0.056 0.000 0.834 136 D CB -0.082 40.741 40.800 0.038 0.000 0.955 136 D HN 0.258 nan 8.370 nan 0.000 0.465 137 M N -0.214 119.426 119.600 0.067 0.000 2.132 137 M HA -0.141 4.338 4.480 -0.002 0.000 0.263 137 M C 1.935 178.258 176.300 0.038 0.000 1.065 137 M CA 0.970 56.310 55.300 0.066 0.000 1.122 137 M CB 0.093 32.645 32.600 -0.080 0.000 1.365 137 M HN -0.124 nan 8.290 nan 0.000 0.411 138 M N 0.269 119.890 119.600 0.035 0.000 2.082 138 M HA -0.229 4.250 4.480 -0.002 0.000 0.258 138 M C 2.156 178.518 176.300 0.104 0.000 1.069 138 M CA 1.834 57.186 55.300 0.086 0.000 1.102 138 M CB -1.458 31.206 32.600 0.108 0.000 1.336 138 M HN 0.379 nan 8.290 nan 0.000 0.404 139 L N -1.679 119.604 121.223 0.100 0.000 2.131 139 L HA -0.245 4.094 4.340 -0.002 0.000 0.210 139 L C 2.552 179.507 176.870 0.141 0.000 1.092 139 L CA 1.075 55.961 54.840 0.078 0.000 0.759 139 L CB -0.677 41.427 42.059 0.074 0.000 0.903 139 L HN 0.214 nan 8.230 nan 0.000 0.435 140 Y N 0.436 120.781 120.300 0.074 0.000 2.243 140 Y HA -0.097 4.451 4.550 -0.002 0.000 0.293 140 Y C 2.283 178.343 175.900 0.267 0.000 1.124 140 Y CA 0.836 59.055 58.100 0.199 0.000 1.159 140 Y CB -0.246 38.382 38.460 0.281 0.000 1.008 140 Y HN 0.020 nan 8.280 nan 0.000 0.527 141 I N 0.308 120.892 120.570 0.023 0.000 2.264 141 I HA -0.315 3.854 4.170 -0.002 0.000 0.248 141 I C 2.491 178.534 176.117 -0.125 0.000 1.111 141 I CA 1.950 63.133 61.300 -0.196 0.000 1.382 141 I CB -0.441 37.341 38.000 -0.363 0.000 1.060 141 I HN 0.262 nan 8.210 nan 0.000 0.418 142 E N 1.266 121.299 120.200 -0.279 0.000 2.110 142 E HA -0.235 4.114 4.350 -0.002 0.000 0.193 142 E C 2.359 178.775 176.600 -0.306 0.000 0.988 142 E CA 1.131 57.112 56.400 -0.699 0.000 0.804 142 E CB 0.089 29.274 29.700 -0.858 0.000 0.745 142 E HN 0.417 nan 8.360 nan 0.000 0.458 143 R N -0.012 120.445 120.500 -0.072 0.000 2.092 143 R HA -0.081 4.258 4.340 -0.002 0.000 0.231 143 R C 2.360 178.716 176.300 0.093 0.000 1.119 143 R CA 0.952 57.060 56.100 0.014 0.000 0.970 143 R CB -0.107 30.271 30.300 0.131 0.000 0.864 143 R HN 0.261 nan 8.270 nan 0.000 0.440 144 I N 0.917 121.578 120.570 0.151 0.000 2.179 144 I HA -0.198 3.971 4.170 -0.002 0.000 0.242 144 I C 2.557 178.740 176.117 0.110 0.000 1.088 144 I CA 1.321 62.727 61.300 0.176 0.000 1.357 144 I CB -1.486 36.621 38.000 0.178 0.000 1.051 144 I HN 0.122 nan 8.210 nan 0.000 0.409 145 A N 0.922 123.765 122.820 0.038 0.000 1.917 145 A HA -0.299 4.020 4.320 -0.002 0.000 0.219 145 A C 2.466 180.068 177.584 0.031 0.000 1.182 145 A CA 2.325 54.384 52.037 0.036 0.000 0.633 145 A CB -0.727 18.290 19.000 0.028 0.000 0.819 145 A HN 0.437 nan 8.150 nan 0.000 0.448 146 K N -0.446 119.947 120.400 -0.012 0.000 2.044 146 K HA -0.156 4.163 4.320 -0.002 0.000 0.210 146 K C 1.855 178.472 176.600 0.029 0.000 1.049 146 K CA 1.926 58.208 56.287 -0.008 0.000 0.927 146 K CB -0.348 32.122 32.500 -0.050 0.000 0.713 146 K HN 0.495 nan 8.250 nan 0.000 0.443 147 I N 0.793 121.402 120.570 0.064 0.000 2.179 147 I HA -0.280 3.889 4.170 -0.002 0.000 0.242 147 I C 2.203 178.396 176.117 0.127 0.000 1.088 147 I CA 1.174 62.538 61.300 0.106 0.000 1.357 147 I CB -0.133 37.982 38.000 0.192 0.000 1.051 147 I HN 0.214 nan 8.210 nan 0.000 0.409 148 I N 0.184 120.840 120.570 0.143 0.000 2.264 148 I HA -0.332 3.837 4.170 -0.002 0.000 0.248 148 I C 2.435 178.611 176.117 0.098 0.000 1.111 148 I CA 1.452 62.840 61.300 0.148 0.000 1.382 148 I CB -0.356 37.715 38.000 0.119 0.000 1.060 148 I HN 0.306 nan 8.210 nan 0.000 0.418 149 Q N 0.520 120.362 119.800 0.071 0.000 2.224 149 Q HA -0.177 4.162 4.340 -0.002 0.000 0.203 149 Q C 1.958 177.986 176.000 0.046 0.000 0.970 149 Q CA 1.062 56.895 55.803 0.050 0.000 0.865 149 Q CB -0.007 28.755 28.738 0.040 0.000 0.922 149 Q HN 0.464 nan 8.270 nan 0.000 0.445 150 K N 0.091 120.520 120.400 0.048 0.000 2.365 150 K HA 0.026 4.345 4.320 -0.002 0.000 0.199 150 K C 0.311 176.939 176.600 0.047 0.000 1.045 150 K CA 0.189 56.499 56.287 0.039 0.000 0.962 150 K CB 0.104 32.622 32.500 0.029 0.000 0.759 150 K HN 0.141 nan 8.250 nan 0.000 0.469 151 L N 2.340 123.604 121.223 0.069 0.000 2.452 151 L HA 0.125 4.464 4.340 -0.002 0.000 0.267 151 L C -2.020 174.891 176.870 0.068 0.000 1.188 151 L CA -2.173 52.714 54.840 0.078 0.000 0.821 151 L CB -0.207 41.929 42.059 0.128 0.000 1.102 151 L HN -0.128 nan 8.230 nan 0.000 0.470 152 P HA -0.035 nan 4.420 nan 0.000 0.267 152 P C 0.085 177.436 177.300 0.085 0.000 1.200 152 P CA -0.276 62.864 63.100 0.066 0.000 0.772 152 P CB 0.351 32.089 31.700 0.063 0.000 0.855 153 K N 4.526 124.972 120.400 0.077 0.000 2.288 153 K HA -0.106 4.213 4.320 -0.002 0.000 0.201 153 K C 1.210 177.898 176.600 0.147 0.000 1.048 153 K CA 1.422 57.758 56.287 0.083 0.000 0.956 153 K CB -0.187 32.351 32.500 0.063 0.000 0.746 153 K HN 0.337 nan 8.250 nan 0.000 0.461 154 R N 0.973 121.565 120.500 0.153 0.000 2.235 154 R HA 0.083 4.422 4.340 -0.002 0.000 0.213 154 R C 0.243 176.711 176.300 0.281 0.000 1.059 154 R CA 0.199 56.414 56.100 0.192 0.000 0.997 154 R CB -0.045 30.320 30.300 0.107 0.000 0.884 154 R HN -0.050 nan 8.270 nan 0.000 0.462 155 V N 2.324 122.390 119.914 0.253 0.000 2.470 155 V HA 0.034 4.153 4.120 -0.002 0.000 0.276 155 V C 0.349 176.655 176.094 0.353 0.000 1.040 155 V CA 0.144 62.613 62.300 0.282 0.000 1.008 155 V CB 0.623 32.581 31.823 0.226 0.000 0.990 155 V HN 0.237 nan 8.190 nan 0.000 0.477 156 H N 4.741 123.890 119.070 0.133 0.000 2.616 156 H HA 0.566 5.122 4.556 -0.001 0.000 0.353 156 H C -0.911 174.477 175.328 0.099 0.000 1.170 156 H CA -1.027 55.085 56.048 0.106 0.000 1.212 156 H CB 2.474 32.287 29.762 0.084 0.000 1.653 156 H HN 0.344 nan 8.280 nan 0.000 0.537 157 I N 2.337 122.984 120.570 0.128 0.000 2.418 157 I HA 0.096 4.265 4.170 -0.002 0.000 0.287 157 I C -0.017 176.141 176.117 0.067 0.000 1.008 157 I CA -0.358 60.948 61.300 0.010 0.000 1.104 157 I CB 1.346 39.316 38.000 -0.050 0.000 1.264 157 I HN 0.555 nan 8.210 nan 0.000 0.438 158 N N 6.021 124.772 118.700 0.084 0.000 2.424 158 N HA 0.402 5.141 4.740 -0.002 0.000 0.271 158 N C -1.288 174.312 175.510 0.149 0.000 0.985 158 N CA -0.335 52.790 53.050 0.125 0.000 0.921 158 N CB 2.138 40.700 38.487 0.124 0.000 1.149 158 N HN 0.250 nan 8.380 nan 0.000 0.492 159 V N 4.687 124.707 119.914 0.176 0.000 2.364 159 V HA 0.391 4.510 4.120 -0.002 0.000 0.272 159 V C 0.233 176.466 176.094 0.232 0.000 1.036 159 V CA -0.448 61.982 62.300 0.216 0.000 0.880 159 V CB 0.609 32.563 31.823 0.219 0.000 0.991 159 V HN 0.557 nan 8.190 nan 0.000 0.460 160 R N 3.443 124.079 120.500 0.226 0.000 2.437 160 R HA 0.669 5.008 4.340 -0.002 0.000 0.310 160 R C 0.143 176.452 176.300 0.014 0.000 0.955 160 R CA -0.489 55.667 56.100 0.094 0.000 0.851 160 R CB 2.209 32.499 30.300 -0.017 0.000 1.161 160 R HN 0.828 nan 8.270 nan 0.000 0.446 161 G N 2.543 111.252 108.800 -0.151 0.000 2.388 161 G HA2 0.683 4.642 3.960 -0.002 0.000 0.330 161 G HA3 0.683 4.642 3.960 -0.002 0.000 0.330 161 G C -0.993 173.628 174.900 -0.466 0.000 1.142 161 G CA -0.328 44.709 45.100 -0.105 0.000 0.908 161 G HN 0.362 nan 8.290 nan 0.000 0.473 162 F N -0.429 119.567 119.950 0.076 0.000 2.650 162 F HA 0.762 5.288 4.527 -0.002 0.000 0.320 162 F C 0.479 176.264 175.800 -0.025 0.000 1.091 162 F CA -0.729 57.289 58.000 0.030 0.000 0.962 162 F CB 2.807 41.827 39.000 0.033 0.000 1.363 162 F HN 0.678 nan 8.300 nan 0.000 0.482 163 T N -2.612 112.030 114.554 0.147 0.000 2.841 163 T HA 0.509 4.858 4.350 -0.002 0.000 0.296 163 T C -1.055 173.622 174.700 -0.039 0.000 1.166 163 T CA -0.973 61.146 62.100 0.031 0.000 1.007 163 T CB 1.808 70.671 68.868 -0.007 0.000 1.253 163 T HN 0.581 nan 8.240 nan 0.000 0.511 164 D N 0.313 120.680 120.400 -0.055 0.000 2.314 164 D HA 0.143 4.782 4.640 -0.002 0.000 0.252 164 D C 0.624 176.741 176.300 -0.306 0.000 1.295 164 D CA -0.089 53.848 54.000 -0.104 0.000 0.995 164 D CB 0.122 40.904 40.800 -0.030 0.000 1.125 164 D HN 0.699 nan 8.370 nan 0.000 0.537 165 D N -2.628 117.633 120.400 -0.231 0.000 2.395 165 D HA 0.004 4.643 4.640 -0.002 0.000 0.213 165 D C -0.251 176.017 176.300 -0.053 0.000 1.110 165 D CA -0.367 53.466 54.000 -0.278 0.000 0.835 165 D CB -0.921 39.796 40.800 -0.139 0.000 0.965 165 D HN 0.230 nan 8.370 nan 0.000 0.505 166 T N 4.053 118.628 114.554 0.034 0.000 2.750 166 T HA 0.069 4.418 4.350 -0.002 0.000 0.277 166 T C -2.309 172.531 174.700 0.233 0.000 0.996 166 T CA -0.517 61.657 62.100 0.124 0.000 1.195 166 T CB 0.462 69.400 68.868 0.117 0.000 0.963 166 T HN 0.178 nan 8.240 nan 0.000 0.516 167 P HA 0.014 nan 4.420 nan 0.000 0.261 167 P C -0.148 177.191 177.300 0.065 0.000 1.173 167 P CA 0.034 63.201 63.100 0.111 0.000 0.760 167 P CB 0.320 32.060 31.700 0.067 0.000 0.783 168 L N 3.952 125.166 121.223 -0.015 0.000 2.407 168 L HA 0.213 4.552 4.340 -0.002 0.000 0.282 168 L C 0.727 177.598 176.870 0.003 0.000 1.110 168 L CA -0.320 54.497 54.840 -0.038 0.000 0.863 168 L CB 0.087 42.063 42.059 -0.138 0.000 1.207 168 L HN 0.216 nan 8.230 nan 0.000 0.454 169 V N 0.204 120.134 119.914 0.027 0.000 2.914 169 V HA 0.764 4.883 4.120 -0.002 0.000 0.314 169 V C 0.371 176.484 176.094 0.030 0.000 1.084 169 V CA -0.597 61.718 62.300 0.025 0.000 0.963 169 V CB 1.360 33.199 31.823 0.026 0.000 1.025 169 V HN 0.738 nan 8.190 nan 0.000 0.432 170 K N -0.620 119.791 120.400 0.019 0.000 3.148 170 K HA -0.107 4.212 4.320 -0.002 0.000 0.267 170 K C 0.180 176.791 176.600 0.018 0.000 0.996 170 K CA 1.710 58.006 56.287 0.016 0.000 0.737 170 K CB -2.451 30.062 32.500 0.021 0.000 1.308 170 K HN 2.151 nan 8.250 nan 0.000 0.470 171 T N -1.918 112.643 114.554 0.011 0.000 2.894 171 T HA 0.573 4.922 4.350 -0.002 0.000 0.309 171 T C 1.173 175.833 174.700 -0.067 0.000 1.208 171 T CA 0.059 62.160 62.100 0.001 0.000 1.016 171 T CB 1.186 70.121 68.868 0.111 0.000 1.192 171 T HN 0.734 nan 8.240 nan 0.000 0.491 172 R N 1.854 122.229 120.500 -0.210 0.000 2.280 172 R HA 0.130 4.469 4.340 -0.002 0.000 0.207 172 R C -0.108 176.022 176.300 -0.283 0.000 1.043 172 R CA 0.602 56.528 56.100 -0.290 0.000 1.006 172 R CB -0.444 29.594 30.300 -0.437 0.000 0.885 172 R HN 0.418 nan 8.270 nan 0.000 0.467 173 F N 1.653 121.584 119.950 -0.032 0.000 2.427 173 F HA 0.226 4.753 4.527 -0.002 0.000 0.352 173 F C 1.258 177.021 175.800 -0.060 0.000 1.100 173 F CA -0.676 57.299 58.000 -0.043 0.000 1.191 173 F CB 1.596 40.566 39.000 -0.051 0.000 1.128 173 F HN -0.208 nan 8.300 nan 0.000 0.533 174 K N 0.881 121.367 120.400 0.142 0.000 2.323 174 K HA 0.062 4.381 4.320 -0.002 0.000 0.197 174 K C 0.050 176.660 176.600 0.016 0.000 1.043 174 K CA 0.274 56.593 56.287 0.052 0.000 0.997 174 K CB 0.406 32.931 32.500 0.041 0.000 0.807 174 K HN 0.592 nan 8.250 nan 0.000 0.497 175 S N -1.935 113.783 115.700 0.030 0.000 2.564 175 S HA 0.272 4.741 4.470 -0.002 0.000 0.274 175 S C 0.128 174.676 174.600 -0.086 0.000 1.124 175 S CA -0.842 57.346 58.200 -0.019 0.000 0.869 175 S CB 1.134 64.397 63.200 0.106 0.000 1.105 175 S HN 0.163 nan 8.310 nan 0.000 0.472 176 H N 0.199 119.239 119.070 -0.050 0.000 2.421 176 H HA 0.037 4.592 4.556 -0.002 0.000 0.298 176 H C 0.887 176.094 175.328 -0.202 0.000 1.087 176 H CA 2.309 58.261 56.048 -0.160 0.000 1.330 176 H CB -0.246 29.395 29.762 -0.202 0.000 1.388 176 H HN 0.713 nan 8.280 nan 0.000 0.526 177 Y N 0.904 121.225 120.300 0.036 0.000 2.224 177 Y HA -0.205 4.344 4.550 -0.002 0.000 0.289 177 Y C 2.309 178.173 175.900 -0.061 0.000 1.146 177 Y CA 1.235 59.320 58.100 -0.026 0.000 1.182 177 Y CB 0.081 38.522 38.460 -0.031 0.000 0.983 177 Y HN 0.297 nan 8.280 nan 0.000 0.524 178 E N -0.239 120.015 120.200 0.090 0.000 2.028 178 E HA -0.212 4.137 4.350 -0.002 0.000 0.191 178 E C 2.028 178.470 176.600 -0.263 0.000 0.988 178 E CA 1.109 57.529 56.400 0.033 0.000 0.799 178 E CB -0.383 29.428 29.700 0.185 0.000 0.755 178 E HN 0.234 nan 8.360 nan 0.000 0.447 179 L N 1.488 122.343 121.223 -0.614 0.000 1.997 179 L HA -0.239 4.100 4.340 -0.002 0.000 0.216 179 L C 2.241 178.801 176.870 -0.517 0.000 1.074 179 L CA 2.359 56.548 54.840 -1.085 0.000 0.763 179 L CB -0.943 40.611 42.059 -0.841 0.000 0.890 179 L HN 0.096 nan 8.230 nan 0.000 0.434 180 A N -0.681 121.979 122.820 -0.267 0.000 1.908 180 A HA -0.140 4.179 4.320 -0.002 0.000 0.218 180 A C 2.446 179.993 177.584 -0.062 0.000 1.181 180 A CA 2.217 54.165 52.037 -0.150 0.000 0.627 180 A CB -1.237 17.701 19.000 -0.104 0.000 0.818 180 A HN 0.647 nan 8.150 nan 0.000 0.445 181 A N -0.054 122.771 122.820 0.009 0.000 1.898 181 A HA -0.187 4.132 4.320 -0.002 0.000 0.216 181 A C 1.906 179.535 177.584 0.075 0.000 1.181 181 A CA 1.852 53.980 52.037 0.153 0.000 0.620 181 A CB -0.745 18.379 19.000 0.207 0.000 0.819 181 A HN 0.644 nan 8.150 nan 0.000 0.442 182 N N -0.737 117.952 118.700 -0.017 0.000 2.188 182 N HA -0.105 4.634 4.740 -0.002 0.000 0.184 182 N C 1.950 177.449 175.510 -0.019 0.000 1.018 182 N CA 1.268 54.335 53.050 0.029 0.000 0.858 182 N CB -0.172 38.382 38.487 0.112 0.000 0.989 182 N HN 0.451 nan 8.380 nan 0.000 0.426 183 R N 0.365 120.770 120.500 -0.158 0.000 2.080 183 R HA -0.068 4.271 4.340 -0.002 0.000 0.236 183 R C 2.208 178.518 176.300 0.017 0.000 1.137 183 R CA 1.466 57.432 56.100 -0.223 0.000 0.943 183 R CB -0.387 29.590 30.300 -0.539 0.000 0.846 183 R HN 0.224 nan 8.270 nan 0.000 0.431 184 A N 0.436 123.292 122.820 0.061 0.000 1.873 184 A HA -0.213 4.106 4.320 -0.002 0.000 0.215 184 A C 2.021 179.637 177.584 0.053 0.000 1.186 184 A CA 1.230 53.358 52.037 0.152 0.000 0.616 184 A CB -0.849 18.307 19.000 0.260 0.000 0.823 184 A HN 0.465 nan 8.150 nan 0.000 0.442 185 Y N 0.805 120.910 120.300 -0.324 0.000 2.151 185 Y HA -0.254 4.295 4.550 -0.002 0.000 0.284 185 Y C 2.444 178.170 175.900 -0.291 0.000 1.166 185 Y CA 2.159 59.866 58.100 -0.656 0.000 1.163 185 Y CB -0.419 37.493 38.460 -0.913 0.000 0.974 185 Y HN 0.268 nan 8.280 nan 0.000 0.511 186 R N -0.783 119.541 120.500 -0.293 0.000 2.073 186 R HA -0.128 4.211 4.340 -0.002 0.000 0.234 186 R C 2.260 178.423 176.300 -0.228 0.000 1.134 186 R CA 1.683 57.603 56.100 -0.300 0.000 0.952 186 R CB -0.669 29.587 30.300 -0.072 0.000 0.850 186 R HN 0.271 nan 8.270 nan 0.000 0.433 187 V N 1.493 121.341 119.914 -0.110 0.000 2.287 187 V HA -0.317 3.802 4.120 -0.002 0.000 0.248 187 V C 2.417 178.423 176.094 -0.146 0.000 1.053 187 V CA 1.944 64.156 62.300 -0.148 0.000 1.027 187 V CB -0.452 31.305 31.823 -0.110 0.000 0.646 187 V HN 0.401 nan 8.190 nan 0.000 0.447 188 M N -0.539 118.997 119.600 -0.106 0.000 2.108 188 M HA -0.248 4.231 4.480 -0.002 0.000 0.261 188 M C 2.337 178.554 176.300 -0.139 0.000 1.066 188 M CA 1.933 57.192 55.300 -0.069 0.000 1.107 188 M CB -0.258 32.348 32.600 0.011 0.000 1.356 188 M HN 0.250 nan 8.290 nan 0.000 0.406 189 K N -0.398 119.826 120.400 -0.294 0.000 2.032 189 K HA -0.156 4.163 4.320 -0.002 0.000 0.209 189 K C 1.782 178.262 176.600 -0.200 0.000 1.048 189 K CA 1.837 57.946 56.287 -0.298 0.000 0.927 189 K CB -0.436 31.782 32.500 -0.471 0.000 0.712 189 K HN 0.300 nan 8.250 nan 0.000 0.441 190 V N 2.135 121.934 119.914 -0.191 0.000 2.332 190 V HA -0.253 3.866 4.120 -0.002 0.000 0.248 190 V C 2.327 178.401 176.094 -0.032 0.000 1.055 190 V CA 1.596 63.803 62.300 -0.156 0.000 1.038 190 V CB -0.519 31.236 31.823 -0.113 0.000 0.651 190 V HN 0.289 nan 8.190 nan 0.000 0.450 191 L N -0.706 120.523 121.223 0.009 0.000 2.127 191 L HA -0.214 4.125 4.340 -0.002 0.000 0.211 191 L C 2.313 179.221 176.870 0.065 0.000 1.089 191 L CA 1.684 56.574 54.840 0.082 0.000 0.757 191 L CB -0.467 41.614 42.059 0.038 0.000 0.899 191 L HN 0.312 nan 8.230 nan 0.000 0.434 192 I N -1.176 119.392 120.570 -0.004 0.000 2.333 192 I HA -0.232 3.937 4.170 -0.002 0.000 0.246 192 I C 2.501 178.593 176.117 -0.040 0.000 1.106 192 I CA 0.811 62.103 61.300 -0.014 0.000 1.411 192 I CB -0.287 37.696 38.000 -0.028 0.000 1.082 192 I HN 0.262 nan 8.210 nan 0.000 0.420 193 Q N 0.179 119.913 119.800 -0.110 0.000 2.197 193 Q HA -0.224 4.115 4.340 -0.002 0.000 0.207 193 Q C 1.335 177.230 176.000 -0.175 0.000 0.984 193 Q CA 1.778 57.466 55.803 -0.190 0.000 0.869 193 Q CB -0.170 28.361 28.738 -0.345 0.000 0.906 193 Q HN 0.600 nan 8.270 nan 0.000 0.426 194 Y N -1.218 119.062 120.300 -0.034 0.000 2.470 194 Y HA 0.158 4.708 4.550 -0.000 0.000 0.284 194 Y C 1.353 177.246 175.900 -0.012 0.000 1.188 194 Y CA 0.029 58.117 58.100 -0.021 0.000 1.269 194 Y CB 0.767 39.214 38.460 -0.021 0.000 1.094 194 Y HN 0.254 nan 8.280 nan 0.000 0.518 195 G N -0.489 108.371 108.800 0.100 0.000 2.195 195 G HA2 -0.276 3.683 3.960 -0.002 0.000 0.224 195 G HA3 -0.276 3.683 3.960 -0.002 0.000 0.224 195 G C 0.036 174.968 174.900 0.052 0.000 0.990 195 G CA -0.051 45.089 45.100 0.066 0.000 0.639 195 G HN 0.059 nan 8.290 nan 0.000 0.514 196 V N 2.190 122.139 119.914 0.059 0.000 2.599 196 V HA 0.143 4.262 4.120 -0.002 0.000 0.300 196 V C 1.139 177.246 176.094 0.020 0.000 1.034 196 V CA -0.188 62.136 62.300 0.040 0.000 1.115 196 V CB 1.189 33.038 31.823 0.044 0.000 0.934 196 V HN 0.480 nan 8.190 nan 0.000 0.485 197 N N 6.172 124.876 118.700 0.007 0.000 2.497 197 N HA 0.090 4.829 4.740 -0.002 0.000 0.268 197 N C -1.642 173.864 175.510 -0.007 0.000 1.171 197 N CA -1.275 51.774 53.050 -0.001 0.000 0.948 197 N CB 1.828 40.310 38.487 -0.009 0.000 1.069 197 N HN 0.342 nan 8.380 nan 0.000 0.460 198 P HA -0.118 nan 4.420 nan 0.000 0.218 198 P C 0.880 178.190 177.300 0.017 0.000 1.146 198 P CA 1.120 64.234 63.100 0.024 0.000 0.813 198 P CB 0.213 31.934 31.700 0.036 0.000 0.778 199 N N -0.402 118.298 118.700 -0.000 0.000 2.289 199 N HA -0.181 4.558 4.740 -0.002 0.000 0.184 199 N C 1.585 177.028 175.510 -0.113 0.000 1.016 199 N CA 1.191 54.239 53.050 -0.003 0.000 0.872 199 N CB -0.408 38.087 38.487 0.013 0.000 0.973 199 N HN 0.172 nan 8.380 nan 0.000 0.433 200 Q N -0.908 118.756 119.800 -0.227 0.000 2.403 200 Q HA 0.199 4.538 4.340 -0.002 0.000 0.203 200 Q C -0.392 175.500 176.000 -0.180 0.000 0.932 200 Q CA 0.104 55.613 55.803 -0.491 0.000 0.945 200 Q CB 0.492 29.032 28.738 -0.331 0.000 1.045 200 Q HN 0.376 nan 8.270 nan 0.000 0.511 201 L N 0.232 121.440 121.223 -0.024 0.000 2.334 201 L HA 0.471 4.810 4.340 -0.002 0.000 0.273 201 L C -0.196 176.748 176.870 0.122 0.000 1.013 201 L CA -0.667 54.211 54.840 0.063 0.000 0.816 201 L CB 1.960 44.060 42.059 0.070 0.000 1.278 201 L HN -0.065 nan 8.230 nan 0.000 0.431 202 S N 1.117 116.906 115.700 0.148 0.000 2.579 202 S HA 0.760 5.229 4.470 -0.002 0.000 0.272 202 S C -1.057 173.683 174.600 0.233 0.000 1.141 202 S CA -0.778 57.514 58.200 0.153 0.000 0.843 202 S CB 1.951 65.200 63.200 0.081 0.000 1.122 202 S HN 0.457 nan 8.310 nan 0.000 0.468 203 F N -0.336 119.660 119.950 0.076 0.000 2.563 203 F HA 0.932 5.459 4.527 -0.000 0.000 0.316 203 F C -0.786 175.041 175.800 0.045 0.000 1.076 203 F CA -0.656 57.392 58.000 0.080 0.000 0.921 203 F CB 1.830 40.903 39.000 0.121 0.000 1.209 203 F HN 0.603 nan 8.300 nan 0.000 0.462 204 S N 1.353 117.089 115.700 0.060 0.000 2.540 204 S HA 0.555 5.024 4.470 -0.002 0.000 0.275 204 S C -1.253 173.366 174.600 0.031 0.000 1.123 204 S CA -0.855 57.301 58.200 -0.073 0.000 0.907 204 S CB 1.727 64.939 63.200 0.020 0.000 1.081 204 S HN 0.865 nan 8.310 nan 0.000 0.476 205 S N 1.299 116.957 115.700 -0.070 0.000 2.442 205 S HA 0.521 4.990 4.470 -0.002 0.000 0.297 205 S C -0.706 173.812 174.600 -0.135 0.000 1.131 205 S CA -0.392 57.798 58.200 -0.017 0.000 1.092 205 S CB 0.255 63.520 63.200 0.109 0.000 0.998 205 S HN 0.706 nan 8.310 nan 0.000 0.478 206 Y N 3.845 123.986 120.300 -0.266 0.000 2.467 206 Y HA 0.301 4.850 4.550 -0.002 0.000 0.250 206 Y C 1.799 177.574 175.900 -0.208 0.000 1.155 206 Y CA 0.297 58.294 58.100 -0.172 0.000 1.249 206 Y CB 0.287 38.515 38.460 -0.387 0.000 1.146 206 Y HN 1.069 nan 8.280 nan 0.000 0.524 207 G N 1.084 109.717 108.800 -0.277 0.000 2.596 207 G HA2 -0.426 3.533 3.960 -0.002 0.000 0.295 207 G HA3 -0.426 3.533 3.960 -0.002 0.000 0.295 207 G C 1.203 175.966 174.900 -0.228 0.000 1.240 207 G CA 0.720 45.482 45.100 -0.562 0.000 0.985 207 G HN 0.581 nan 8.290 nan 0.000 0.555 208 S N 0.237 115.756 115.700 -0.302 0.000 2.593 208 S HA 0.368 4.837 4.470 -0.002 0.000 0.217 208 S C 1.205 175.771 174.600 -0.057 0.000 0.966 208 S CA 1.244 59.321 58.200 -0.204 0.000 0.914 208 S CB -0.577 62.388 63.200 -0.392 0.000 0.776 208 S HN 2.004 nan 8.310 nan 0.000 0.523 209 T N 0.728 115.288 114.554 0.010 0.000 2.860 209 T HA 0.275 4.624 4.350 -0.002 0.000 0.299 209 T C 0.303 175.137 174.700 0.222 0.000 1.045 209 T CA -0.357 61.814 62.100 0.118 0.000 1.071 209 T CB -0.073 68.902 68.868 0.178 0.000 0.985 209 T HN 0.435 nan 8.240 nan 0.000 0.537 210 N N 0.377 119.165 118.700 0.147 0.000 2.740 210 N HA -0.099 4.640 4.740 -0.002 0.000 0.248 210 N C -2.408 173.062 175.510 -0.067 0.000 1.062 210 N CA 0.297 53.394 53.050 0.078 0.000 0.704 210 N CB -1.364 37.218 38.487 0.158 0.000 0.968 210 N HN 0.638 nan 8.380 nan 0.000 0.547 211 P HA 0.037 nan 4.420 nan 0.000 0.266 211 P C 1.481 178.693 177.300 -0.146 0.000 1.193 211 P CA -0.080 62.956 63.100 -0.107 0.000 0.770 211 P CB 0.702 32.366 31.700 -0.060 0.000 0.836 212 I N 0.529 120.991 120.570 -0.179 0.000 2.179 212 I HA -0.176 3.993 4.170 -0.002 0.000 0.242 212 I C 1.286 177.349 176.117 -0.089 0.000 1.088 212 I CA 1.668 62.880 61.300 -0.146 0.000 1.357 212 I CB -0.300 37.617 38.000 -0.138 0.000 1.051 212 I HN 0.408 nan 8.210 nan 0.000 0.409 213 A N 0.013 122.790 122.820 -0.071 0.000 2.515 213 A HA 0.644 4.963 4.320 -0.002 0.000 0.296 213 A C -2.561 174.999 177.584 -0.040 0.000 1.094 213 A CA -1.354 50.654 52.037 -0.048 0.000 0.718 213 A CB 0.930 19.907 19.000 -0.039 0.000 1.307 213 A HN -0.158 nan 8.150 nan 0.000 0.408 214 P HA 0.097 nan 4.420 nan 0.000 0.269 214 P C -0.539 176.748 177.300 -0.022 0.000 1.209 214 P CA 0.071 63.156 63.100 -0.025 0.000 0.776 214 P CB 0.300 31.989 31.700 -0.018 0.000 0.876 215 N N 1.077 119.763 118.700 -0.023 0.000 2.878 215 N HA -0.009 4.730 4.740 -0.002 0.000 0.282 215 N C 0.116 175.619 175.510 -0.011 0.000 1.284 215 N CA -0.039 52.998 53.050 -0.021 0.000 1.053 215 N CB -0.472 37.997 38.487 -0.031 0.000 1.382 215 N HN 0.415 nan 8.380 nan 0.000 0.529 216 D N -1.547 118.848 120.400 -0.009 0.000 2.440 216 D HA 0.030 4.669 4.640 -0.002 0.000 0.216 216 D C -0.050 176.249 176.300 -0.002 0.000 1.150 216 D CA -0.319 53.678 54.000 -0.004 0.000 0.832 216 D CB -0.036 40.762 40.800 -0.005 0.000 0.992 216 D HN 0.127 nan 8.370 nan 0.000 0.502 217 S N -1.396 114.303 115.700 -0.001 0.000 2.570 217 S HA 0.362 4.832 4.470 -0.002 0.000 0.270 217 S C 0.352 174.954 174.600 0.005 0.000 1.149 217 S CA -0.868 57.333 58.200 0.002 0.000 0.837 217 S CB 1.386 64.585 63.200 -0.001 0.000 1.124 217 S HN -0.052 nan 8.310 nan 0.000 0.465 218 L N 1.336 122.564 121.223 0.009 0.000 2.017 218 L HA 0.109 4.449 4.340 -0.002 0.000 0.208 218 L C 2.606 179.484 176.870 0.014 0.000 1.073 218 L CA 2.306 57.154 54.840 0.014 0.000 0.745 218 L CB -0.754 41.314 42.059 0.015 0.000 0.894 218 L HN 1.002 nan 8.230 nan 0.000 0.432 219 E N -0.631 119.575 120.200 0.009 0.000 2.077 219 E HA -0.212 4.137 4.350 -0.002 0.000 0.193 219 E C 1.975 178.577 176.600 0.004 0.000 0.989 219 E CA 1.353 57.758 56.400 0.007 0.000 0.800 219 E CB -0.091 29.611 29.700 0.002 0.000 0.746 219 E HN 0.429 nan 8.360 nan 0.000 0.452 220 N N 0.137 118.836 118.700 -0.002 0.000 2.120 220 N HA -0.103 4.636 4.740 -0.002 0.000 0.188 220 N C 1.681 177.187 175.510 -0.006 0.000 1.024 220 N CA 1.069 54.114 53.050 -0.009 0.000 0.852 220 N CB -0.174 38.304 38.487 -0.013 0.000 1.003 220 N HN 0.146 nan 8.380 nan 0.000 0.424 221 R N 0.110 120.610 120.500 0.001 0.000 2.081 221 R HA -0.026 4.313 4.340 -0.002 0.000 0.235 221 R C 2.189 178.502 176.300 0.022 0.000 1.131 221 R CA 0.893 56.996 56.100 0.005 0.000 0.960 221 R CB -0.274 30.032 30.300 0.011 0.000 0.856 221 R HN 0.263 nan 8.270 nan 0.000 0.436 222 M N 1.992 121.609 119.600 0.029 0.000 2.086 222 M HA -0.202 4.278 4.480 -0.002 0.000 0.261 222 M C 1.716 178.047 176.300 0.052 0.000 1.067 222 M CA 1.916 57.245 55.300 0.047 0.000 1.116 222 M CB -0.212 32.412 32.600 0.041 0.000 1.348 222 M HN 0.030 nan 8.290 nan 0.000 0.407 223 K N -1.244 119.173 120.400 0.028 0.000 2.439 223 K HA -0.057 4.262 4.320 -0.002 0.000 0.197 223 K C 1.175 177.784 176.600 0.015 0.000 1.041 223 K CA 1.158 57.457 56.287 0.020 0.000 0.970 223 K CB -0.453 32.044 32.500 -0.006 0.000 0.773 223 K HN 0.300 nan 8.250 nan 0.000 0.479 224 N N 1.309 120.018 118.700 0.014 0.000 2.457 224 N HA -0.035 4.704 4.740 -0.002 0.000 0.180 224 N C -0.258 175.300 175.510 0.080 0.000 1.050 224 N CA 0.437 53.489 53.050 0.004 0.000 0.906 224 N CB -0.054 38.422 38.487 -0.018 0.000 0.968 224 N HN 0.253 nan 8.380 nan 0.000 0.445 225 N N 2.509 121.279 118.700 0.117 0.000 2.663 225 N HA 0.038 4.777 4.740 -0.002 0.000 0.250 225 N C 0.046 175.752 175.510 0.326 0.000 1.129 225 N CA 0.128 53.290 53.050 0.187 0.000 0.995 225 N CB 0.633 39.222 38.487 0.171 0.000 1.324 225 N HN 0.309 nan 8.380 nan 0.000 0.512 226 R N -0.594 120.127 120.500 0.369 0.000 2.766 226 R HA 0.509 4.848 4.340 -0.002 0.000 0.270 226 R C -1.859 174.784 176.300 0.571 0.000 1.035 226 R CA -0.639 55.746 56.100 0.475 0.000 0.911 226 R CB 0.637 31.088 30.300 0.252 0.000 1.243 226 R HN -0.101 nan 8.270 nan 0.000 0.460 227 V N 1.150 121.419 119.914 0.592 0.000 2.555 227 V HA 0.443 4.562 4.120 -0.002 0.000 0.302 227 V C -0.296 176.050 176.094 0.419 0.000 1.038 227 V CA -0.652 61.987 62.300 0.565 0.000 0.887 227 V CB 1.802 34.005 31.823 0.633 0.000 0.991 227 V HN 0.718 nan 8.190 nan 0.000 0.434 228 E N 4.085 124.545 120.200 0.433 0.000 2.244 228 E HA 0.551 4.900 4.350 -0.002 0.000 0.266 228 E C -1.282 175.477 176.600 0.264 0.000 0.914 228 E CA -0.913 55.652 56.400 0.274 0.000 0.794 228 E CB 2.456 32.388 29.700 0.387 0.000 1.210 228 E HN 0.350 nan 8.360 nan 0.000 0.414 229 I N 2.530 123.128 120.570 0.046 0.000 2.321 229 I HA 0.281 4.450 4.170 -0.002 0.000 0.291 229 I C -0.594 175.416 176.117 -0.177 0.000 0.998 229 I CA -0.341 60.916 61.300 -0.072 0.000 1.227 229 I CB -0.124 37.713 38.000 -0.272 0.000 1.368 229 I HN 0.425 nan 8.210 nan 0.000 0.466 230 F N 6.086 125.908 119.950 -0.214 0.000 2.436 230 F HA 0.492 5.017 4.527 -0.002 0.000 0.340 230 F C -0.001 175.641 175.800 -0.262 0.000 1.113 230 F CA -0.500 57.422 58.000 -0.130 0.000 1.022 230 F CB 1.275 40.275 39.000 0.000 0.000 1.128 230 F HN 0.170 nan 8.300 nan 0.000 0.466 231 F N 1.285 121.313 119.950 0.130 0.000 2.399 231 F HA 0.445 4.971 4.527 -0.001 0.000 0.334 231 F C 0.417 176.307 175.800 0.150 0.000 1.097 231 F CA -0.686 57.386 58.000 0.121 0.000 1.076 231 F CB 1.721 40.754 39.000 0.054 0.000 1.162 231 F HN 0.280 nan 8.300 nan 0.000 0.495 232 S N 2.195 118.080 115.700 0.309 0.000 2.530 232 S HA 0.623 5.092 4.470 -0.002 0.000 0.322 232 S C -0.640 174.076 174.600 0.193 0.000 1.085 232 S CA -0.253 58.077 58.200 0.216 0.000 1.096 232 S CB 0.906 64.202 63.200 0.161 0.000 0.988 232 S HN 0.799 nan 8.310 nan 0.000 0.466 233 T N 2.827 117.469 114.554 0.147 0.000 2.894 233 T HA 0.488 4.837 4.350 -0.002 0.000 0.309 233 T C -1.277 173.465 174.700 0.070 0.000 1.208 233 T CA -0.710 61.458 62.100 0.113 0.000 1.016 233 T CB 1.345 70.277 68.868 0.107 0.000 1.192 233 T HN 0.773 nan 8.240 nan 0.000 0.491 234 D N 2.102 122.535 120.400 0.054 0.000 2.411 234 D HA 0.526 5.165 4.640 -0.002 0.000 0.251 234 D C 1.572 177.889 176.300 0.028 0.000 1.201 234 D CA -0.020 54.002 54.000 0.037 0.000 0.996 234 D CB 0.376 41.194 40.800 0.030 0.000 1.101 234 D HN 0.579 nan 8.370 nan 0.000 0.504 235 A N 0.525 123.357 122.820 0.020 0.000 1.933 235 A HA -0.233 4.086 4.320 -0.002 0.000 0.218 235 A C 1.827 179.417 177.584 0.010 0.000 1.175 235 A CA 1.423 53.467 52.037 0.011 0.000 0.628 235 A CB -0.792 18.213 19.000 0.007 0.000 0.814 235 A HN 0.602 nan 8.150 nan 0.000 0.444 236 N N 0.497 119.206 118.700 0.014 0.000 2.216 236 N HA -0.087 4.652 4.740 -0.002 0.000 0.183 236 N C 0.661 176.181 175.510 0.017 0.000 1.017 236 N CA 1.364 54.423 53.050 0.015 0.000 0.861 236 N CB -0.388 38.109 38.487 0.016 0.000 0.986 236 N HN 0.415 nan 8.380 nan 0.000 0.428 237 D N 0.582 120.996 120.400 0.023 0.000 2.347 237 D HA -0.003 4.636 4.640 -0.002 0.000 0.213 237 D C 1.930 178.236 176.300 0.011 0.000 0.985 237 D CA -0.034 53.982 54.000 0.026 0.000 0.879 237 D CB 0.043 40.869 40.800 0.044 0.000 0.919 237 D HN 0.196 nan 8.370 nan 0.000 0.526 238 L N 0.884 122.109 121.223 0.004 0.000 2.141 238 L HA -0.184 4.155 4.340 -0.002 0.000 0.209 238 L C 2.141 179.003 176.870 -0.012 0.000 1.094 238 L CA 1.269 56.098 54.840 -0.019 0.000 0.763 238 L CB -0.105 41.942 42.059 -0.020 0.000 0.908 238 L HN -0.010 nan 8.230 nan 0.000 0.437 239 S N -1.274 114.433 115.700 0.012 0.000 2.388 239 S HA -0.111 4.359 4.470 -0.002 0.000 0.223 239 S C 1.911 176.538 174.600 0.045 0.000 1.034 239 S CA 0.494 58.724 58.200 0.049 0.000 0.963 239 S CB -0.346 62.876 63.200 0.037 0.000 0.827 239 S HN 0.390 nan 8.310 nan 0.000 0.481 240 K N 1.299 121.709 120.400 0.017 0.000 2.103 240 K HA -0.001 4.318 4.320 -0.002 0.000 0.207 240 K C 2.009 178.600 176.600 -0.015 0.000 1.048 240 K CA 1.711 58.000 56.287 0.003 0.000 0.930 240 K CB -0.555 31.950 32.500 0.009 0.000 0.716 240 K HN 0.437 nan 8.250 nan 0.000 0.444 241 I N 0.158 120.706 120.570 -0.036 0.000 2.179 241 I HA -0.303 3.866 4.170 -0.002 0.000 0.242 241 I C 2.699 178.763 176.117 -0.090 0.000 1.088 241 I CA 1.319 62.552 61.300 -0.113 0.000 1.357 241 I CB -0.550 37.291 38.000 -0.264 0.000 1.051 241 I HN 0.341 nan 8.210 nan 0.000 0.409 242 H N 1.160 120.146 119.070 -0.139 0.000 2.321 242 H HA -0.186 4.369 4.556 -0.002 0.000 0.300 242 H C 2.471 177.764 175.328 -0.058 0.000 1.087 242 H CA 2.065 58.047 56.048 -0.110 0.000 1.319 242 H CB 0.238 29.947 29.762 -0.088 0.000 1.379 242 H HN 0.382 nan 8.280 nan 0.000 0.501 243 S N 0.263 115.848 115.700 -0.191 0.000 2.383 243 S HA -0.086 4.383 4.470 -0.002 0.000 0.227 243 S C 2.319 176.841 174.600 -0.129 0.000 1.026 243 S CA 1.002 59.073 58.200 -0.215 0.000 0.981 243 S CB -0.657 62.480 63.200 -0.106 0.000 0.818 243 S HN 0.440 nan 8.310 nan 0.000 0.472 244 I N 0.788 121.314 120.570 -0.073 0.000 2.179 244 I HA -0.132 4.037 4.170 -0.002 0.000 0.242 244 I C 2.363 178.480 176.117 -0.000 0.000 1.088 244 I CA 0.847 62.128 61.300 -0.032 0.000 1.357 244 I CB -0.366 37.629 38.000 -0.009 0.000 1.051 244 I HN 0.279 nan 8.210 nan 0.000 0.409 245 L N 0.460 121.687 121.223 0.007 0.000 2.012 245 L HA -0.259 4.080 4.340 -0.002 0.000 0.210 245 L C 2.124 179.083 176.870 0.148 0.000 1.073 245 L CA 1.918 56.834 54.840 0.126 0.000 0.748 245 L CB -1.199 40.884 42.059 0.039 0.000 0.891 245 L HN 0.235 nan 8.230 nan 0.000 0.431 246 D N -0.735 119.645 120.400 -0.033 0.000 2.117 246 D HA -0.159 4.480 4.640 -0.002 0.000 0.197 246 D C 1.892 178.176 176.300 -0.026 0.000 0.987 246 D CA 0.875 54.844 54.000 -0.051 0.000 0.829 246 D CB -0.185 40.491 40.800 -0.207 0.000 0.961 246 D HN 0.290 nan 8.370 nan 0.000 0.460 247 N N 0.650 119.321 118.700 -0.050 0.000 2.104 247 N HA -0.171 4.568 4.740 -0.002 0.000 0.190 247 N C 1.726 177.191 175.510 -0.075 0.000 1.024 247 N CA 0.918 53.935 53.050 -0.055 0.000 0.853 247 N CB -0.243 38.212 38.487 -0.054 0.000 1.008 247 N HN 0.241 nan 8.380 nan 0.000 0.424 248 E N -0.302 119.843 120.200 -0.093 0.000 2.076 248 E HA 0.043 4.392 4.350 -0.002 0.000 0.190 248 E C 0.966 177.314 176.600 -0.421 0.000 0.979 248 E CA 1.029 57.259 56.400 -0.283 0.000 0.807 248 E CB -0.139 29.335 29.700 -0.378 0.000 0.761 248 E HN 0.338 nan 8.360 nan 0.000 0.454 249 F N -0.078 119.865 119.950 -0.012 0.000 2.731 249 F HA 0.359 4.885 4.527 -0.002 0.000 0.298 249 F C 0.857 176.641 175.800 -0.026 0.000 1.106 249 F CA -0.143 57.850 58.000 -0.010 0.000 1.329 249 F CB 0.392 39.395 39.000 0.006 0.000 1.100 249 F HN -0.117 nan 8.300 nan 0.000 0.592 250 N N 0.000 118.753 118.700 0.089 0.000 1.763 250 N HA 0.000 4.739 4.740 -0.002 0.000 0.220 250 N CA 0.000 53.067 53.050 0.028 0.000 0.885 250 N CB 0.000 38.498 38.487 0.018 0.000 1.341 250 N HN 0.000 nan 8.380 nan 0.000 0.667