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 3cdg_1_F DATA FIRST_RESID 113 DATA SEQUENCE ARHCGHcPEE WITYSNScYY IGKERRTWEE SLLAcTSKNS SLLSIDNEEE DATA SEQUENCE MKFLSIISPS SWIGVFRNSS HHPWVTMNGL AFKHEIKDSD NAELNcAVLQ DATA SEQUENCE VNRLKSAQcG SSIIYHcKHK 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 113 A HA 0.000 nan 4.320 nan 0.000 0.244 113 A C 0.000 177.623 177.584 0.065 0.000 1.274 113 A CA 0.000 52.067 52.037 0.050 0.000 0.836 113 A CB 0.000 19.038 19.000 0.064 0.000 0.831 114 R N 1.471 121.986 120.500 0.026 0.000 2.490 114 R HA 0.537 4.877 4.340 -0.000 0.000 0.280 114 R C -0.076 176.243 176.300 0.033 0.000 1.077 114 R CA 0.170 56.253 56.100 -0.029 0.000 1.065 114 R CB 0.695 30.963 30.300 -0.052 0.000 1.003 114 R HN 1.000 nan 8.270 nan 0.000 0.470 115 H N -2.512 116.562 119.070 0.007 0.000 2.985 115 H HA 0.275 4.830 4.556 -0.000 0.000 0.360 115 H C -0.487 174.842 175.328 0.002 0.000 1.221 115 H CA -1.003 55.055 56.048 0.017 0.000 1.121 115 H CB 0.474 30.255 29.762 0.031 0.000 1.854 115 H HN 0.622 nan 8.280 nan 0.000 0.551 116 C N 1.519 120.925 119.300 0.176 0.000 2.692 116 C HA 0.350 4.810 4.460 -0.000 0.000 0.409 116 C C 1.989 177.017 174.990 0.062 0.000 1.284 116 C CA 1.165 60.236 59.018 0.089 0.000 1.909 116 C CB -0.699 27.116 27.740 0.125 0.000 2.713 116 C HN 1.016 nan 8.230 nan 0.000 0.649 117 G N 1.024 109.776 108.800 -0.080 0.000 2.545 117 G HA2 -0.001 3.958 3.960 -0.000 0.000 0.212 117 G HA3 -0.001 3.958 3.960 -0.000 0.000 0.212 117 G C 1.193 176.014 174.900 -0.132 0.000 1.144 117 G CA 0.516 45.527 45.100 -0.149 0.000 0.813 117 G HN 0.948 nan 8.290 nan 0.000 0.531 118 H N -0.914 118.144 119.070 -0.020 0.000 2.357 118 H HA 0.108 4.664 4.556 -0.000 0.000 0.301 118 H C 0.832 176.097 175.328 -0.104 0.000 1.082 118 H CA 0.536 56.557 56.048 -0.045 0.000 1.342 118 H CB 0.094 29.839 29.762 -0.028 0.000 1.389 118 H HN 0.246 nan 8.280 nan 0.000 0.511 119 c N 1.282 119.898 118.600 0.027 0.000 2.364 119 c HA 0.288 4.857 4.570 -0.000 0.000 0.356 119 c C -1.678 172.280 174.090 -0.221 0.000 1.201 119 c CA -1.781 54.458 56.329 -0.150 0.000 2.227 119 c CB 1.446 43.951 42.510 -0.008 0.000 2.387 119 c HN 0.266 nan 8.230 nan 0.000 0.546 120 P HA -0.010 nan 4.420 nan 0.000 0.272 120 P C 0.668 177.758 177.300 -0.351 0.000 1.239 120 P CA 0.263 62.985 63.100 -0.629 0.000 0.807 120 P CB 0.458 31.251 31.700 -1.511 0.000 0.951 121 E N 0.886 120.869 120.200 -0.361 0.000 1.998 121 E HA -0.219 4.130 4.350 -0.000 0.000 0.196 121 E C 1.333 177.767 176.600 -0.276 0.000 1.003 121 E CA 1.222 57.195 56.400 -0.712 0.000 0.829 121 E CB -0.195 29.200 29.700 -0.509 0.000 0.777 121 E HN 0.480 nan 8.360 nan 0.000 0.460 122 E N -0.120 120.116 120.200 0.059 0.000 2.445 122 E HA -0.060 4.290 4.350 -0.000 0.000 0.189 122 E C -0.471 176.282 176.600 0.255 0.000 1.069 122 E CA -0.102 56.377 56.400 0.132 0.000 0.871 122 E CB -0.367 29.399 29.700 0.110 0.000 0.991 122 E HN 0.198 nan 8.360 nan 0.000 0.481 123 W N 1.869 123.175 121.300 0.010 0.000 2.093 123 W HA 0.350 5.010 4.660 -0.000 0.000 0.352 123 W C 1.006 177.564 176.519 0.064 0.000 1.294 123 W CA -0.905 56.481 57.345 0.069 0.000 1.290 123 W CB 0.234 29.735 29.460 0.069 0.000 1.149 123 W HN 0.017 nan 8.180 nan 0.000 0.606 124 I N 0.234 120.993 120.570 0.314 0.000 2.603 124 I HA 0.714 4.884 4.170 -0.000 0.000 0.300 124 I C -0.153 176.179 176.117 0.358 0.000 1.017 124 I CA -0.773 60.684 61.300 0.260 0.000 1.098 124 I CB 2.206 40.312 38.000 0.177 0.000 1.279 124 I HN 0.366 nan 8.210 nan 0.000 0.437 125 T N 2.289 117.018 114.554 0.292 0.000 2.855 125 T HA 0.426 4.776 4.350 -0.000 0.000 0.281 125 T C -0.336 174.538 174.700 0.290 0.000 1.007 125 T CA -0.239 62.042 62.100 0.302 0.000 1.009 125 T CB 1.857 70.836 68.868 0.185 0.000 0.983 125 T HN 0.848 nan 8.240 nan 0.000 0.455 126 Y N 2.724 123.132 120.300 0.180 0.000 2.886 126 Y HA 0.556 5.106 4.550 -0.000 0.000 0.244 126 Y C 0.810 176.672 175.900 -0.063 0.000 1.017 126 Y CA -0.069 57.976 58.100 -0.091 0.000 1.389 126 Y CB 0.479 38.679 38.460 -0.433 0.000 1.477 126 Y HN 0.663 nan 8.280 nan 0.000 0.466 127 S N 1.430 117.015 115.700 -0.191 0.000 2.389 127 S HA 0.361 4.830 4.470 -0.000 0.000 0.201 127 S C -0.693 173.873 174.600 -0.058 0.000 1.422 127 S CA -0.191 57.814 58.200 -0.325 0.000 1.216 127 S CB -0.615 62.288 63.200 -0.495 0.000 1.130 127 S HN 0.585 nan 8.310 nan 0.000 0.465 128 N N 0.881 119.546 118.700 -0.058 0.000 2.922 128 N HA -0.177 4.563 4.740 -0.000 0.000 0.231 128 N C -0.130 175.379 175.510 -0.001 0.000 0.889 128 N CA 2.067 55.096 53.050 -0.036 0.000 1.027 128 N CB -1.501 36.965 38.487 -0.036 0.000 1.059 128 N HN 0.771 nan 8.380 nan 0.000 0.613 129 S N -1.159 114.567 115.700 0.043 0.000 2.566 129 S HA 0.784 5.254 4.470 -0.000 0.000 0.298 129 S C 0.154 174.751 174.600 -0.006 0.000 1.083 129 S CA -0.817 57.388 58.200 0.008 0.000 0.978 129 S CB 2.580 65.751 63.200 -0.048 0.000 1.073 129 S HN 0.250 nan 8.310 nan 0.000 0.491 130 c N 1.738 120.330 118.600 -0.012 0.000 2.370 130 c HA 0.768 5.338 4.570 -0.000 0.000 0.354 130 c C -0.681 173.447 174.090 0.064 0.000 1.218 130 c CA -0.708 55.704 56.329 0.138 0.000 2.154 130 c CB -0.958 41.617 42.510 0.107 0.000 2.391 130 c HN 0.862 nan 8.230 nan 0.000 0.540 131 Y N -0.590 119.935 120.300 0.376 0.000 2.545 131 Y HA 0.531 5.081 4.550 -0.000 0.000 0.348 131 Y C -0.519 175.275 175.900 -0.176 0.000 1.002 131 Y CA -0.809 57.382 58.100 0.151 0.000 1.039 131 Y CB 1.419 39.947 38.460 0.114 0.000 1.271 131 Y HN 0.715 nan 8.280 nan 0.000 0.467 132 Y N 2.793 122.817 120.300 -0.459 0.000 2.349 132 Y HA 0.577 5.127 4.550 -0.000 0.000 0.324 132 Y C -1.575 174.066 175.900 -0.433 0.000 1.005 132 Y CA -1.162 56.433 58.100 -0.841 0.000 1.240 132 Y CB 0.485 38.029 38.460 -1.528 0.000 1.117 132 Y HN 0.549 nan 8.280 nan 0.000 0.463 133 I N 6.549 126.664 120.570 -0.758 0.000 2.421 133 I HA 0.189 4.359 4.170 -0.000 0.000 0.291 133 I C 1.434 177.136 176.117 -0.692 0.000 1.089 133 I CA 0.688 61.622 61.300 -0.610 0.000 1.354 133 I CB 0.867 38.547 38.000 -0.533 0.000 1.413 133 I HN 0.946 nan 8.210 nan 0.000 0.513 134 G N 4.440 113.040 108.800 -0.332 0.000 2.511 134 G HA2 -0.234 3.726 3.960 -0.000 0.000 0.216 134 G HA3 -0.234 3.726 3.960 -0.000 0.000 0.216 134 G C 1.198 175.899 174.900 -0.333 0.000 1.218 134 G CA 0.932 45.719 45.100 -0.521 0.000 0.788 134 G HN 0.711 nan 8.290 nan 0.000 0.560 135 K N -0.907 119.375 120.400 -0.196 0.000 3.596 135 K HA -0.187 4.133 4.320 -0.000 0.000 0.295 135 K C -0.017 176.558 176.600 -0.042 0.000 1.230 135 K CA 1.608 57.827 56.287 -0.113 0.000 1.029 135 K CB -0.858 31.564 32.500 -0.130 0.000 1.303 135 K HN 0.637 nan 8.250 nan 0.000 0.442 136 E N 1.141 121.340 120.200 -0.003 0.000 2.204 136 E HA 0.313 4.663 4.350 -0.000 0.000 0.276 136 E C -0.602 176.111 176.600 0.190 0.000 0.974 136 E CA -0.844 55.626 56.400 0.117 0.000 0.815 136 E CB 1.212 31.045 29.700 0.222 0.000 1.119 136 E HN 0.101 nan 8.360 nan 0.000 0.393 137 R N 2.935 123.523 120.500 0.147 0.000 2.265 137 R HA 0.508 4.848 4.340 -0.000 0.000 0.319 137 R C -0.019 176.387 176.300 0.177 0.000 1.006 137 R CA -0.771 55.418 56.100 0.149 0.000 0.880 137 R CB 0.832 31.178 30.300 0.076 0.000 1.077 137 R HN 0.323 nan 8.270 nan 0.000 0.454 138 R N 0.580 121.217 120.500 0.229 0.000 2.764 138 R HA 0.306 4.646 4.340 -0.000 0.000 0.270 138 R C -0.439 176.029 176.300 0.280 0.000 1.014 138 R CA -0.896 55.292 56.100 0.148 0.000 0.904 138 R CB 1.814 32.086 30.300 -0.046 0.000 1.236 138 R HN 0.534 nan 8.270 nan 0.000 0.466 139 T N -0.424 114.216 114.554 0.145 0.000 2.860 139 T HA 0.044 4.394 4.350 -0.000 0.000 0.299 139 T C 1.064 175.646 174.700 -0.197 0.000 1.045 139 T CA -0.106 62.085 62.100 0.151 0.000 1.071 139 T CB 0.384 69.287 68.868 0.059 0.000 0.985 139 T HN 0.508 nan 8.240 nan 0.000 0.537 140 W N 2.810 123.585 121.300 -0.875 0.000 2.302 140 W HA -0.194 4.465 4.660 -0.000 0.000 0.320 140 W C 2.191 178.283 176.519 -0.712 0.000 1.241 140 W CA 2.073 58.554 57.345 -1.441 0.000 1.264 140 W CB -0.088 28.471 29.460 -1.501 0.000 1.154 140 W HN 0.910 nan 8.180 nan 0.000 0.483 141 E N -0.357 119.739 120.200 -0.173 0.000 2.038 141 E HA -0.272 4.078 4.350 -0.000 0.000 0.195 141 E C 1.913 178.323 176.600 -0.315 0.000 1.000 141 E CA 1.847 58.139 56.400 -0.180 0.000 0.803 141 E CB -0.603 29.063 29.700 -0.057 0.000 0.750 141 E HN 0.495 nan 8.360 nan 0.000 0.448 142 E N 0.705 120.745 120.200 -0.266 0.000 2.070 142 E HA -0.178 4.172 4.350 -0.000 0.000 0.197 142 E C 2.303 178.638 176.600 -0.441 0.000 1.004 142 E CA 1.499 57.735 56.400 -0.274 0.000 0.805 142 E CB -0.023 29.562 29.700 -0.192 0.000 0.744 142 E HN 0.068 nan 8.360 nan 0.000 0.451 143 S N 1.024 116.368 115.700 -0.594 0.000 2.353 143 S HA -0.179 4.291 4.470 -0.000 0.000 0.222 143 S C 1.896 176.118 174.600 -0.629 0.000 1.035 143 S CA 0.857 58.562 58.200 -0.825 0.000 1.025 143 S CB -0.380 62.426 63.200 -0.657 0.000 0.902 143 S HN 0.145 nan 8.310 nan 0.000 0.440 144 L N 2.340 123.131 121.223 -0.721 0.000 1.997 144 L HA -0.152 4.188 4.340 -0.000 0.000 0.216 144 L C 1.990 178.639 176.870 -0.369 0.000 1.074 144 L CA 1.769 56.228 54.840 -0.635 0.000 0.763 144 L CB -1.027 40.546 42.059 -0.810 0.000 0.890 144 L HN 0.342 nan 8.230 nan 0.000 0.434 145 L N -1.314 119.719 121.223 -0.318 0.000 2.056 145 L HA -0.103 4.237 4.340 -0.000 0.000 0.207 145 L C 2.683 179.449 176.870 -0.174 0.000 1.078 145 L CA 1.064 55.781 54.840 -0.205 0.000 0.749 145 L CB -1.364 40.593 42.059 -0.170 0.000 0.901 145 L HN 0.329 nan 8.230 nan 0.000 0.433 146 A N -0.045 122.637 122.820 -0.228 0.000 1.859 146 A HA -0.292 4.027 4.320 -0.000 0.000 0.217 146 A C 2.445 179.989 177.584 -0.066 0.000 1.198 146 A CA 2.246 54.187 52.037 -0.159 0.000 0.629 146 A CB -1.437 17.385 19.000 -0.297 0.000 0.830 146 A HN 0.536 nan 8.150 nan 0.000 0.446 147 c N -0.994 117.565 118.600 -0.067 0.000 2.403 147 c HA -0.096 4.474 4.570 -0.000 0.000 0.279 147 c C 3.042 177.130 174.090 -0.003 0.000 1.269 147 c CA 1.731 58.070 56.329 0.017 0.000 1.774 147 c CB -1.525 40.993 42.510 0.012 0.000 1.993 147 c HN 0.700 nan 8.230 nan 0.000 0.496 148 T N -1.220 113.298 114.554 -0.059 0.000 2.896 148 T HA -0.118 4.232 4.350 -0.000 0.000 0.263 148 T C 1.998 176.681 174.700 -0.029 0.000 1.050 148 T CA 1.488 63.558 62.100 -0.051 0.000 1.140 148 T CB -0.342 68.480 68.868 -0.077 0.000 0.877 148 T HN 0.553 nan 8.240 nan 0.000 0.457 149 S N 1.024 116.704 115.700 -0.032 0.000 2.383 149 S HA -0.075 4.395 4.470 -0.000 0.000 0.229 149 S C 1.520 176.127 174.600 0.011 0.000 1.030 149 S CA 1.102 59.292 58.200 -0.016 0.000 1.002 149 S CB -0.220 62.967 63.200 -0.022 0.000 0.829 149 S HN 0.420 nan 8.310 nan 0.000 0.467 150 K N 1.391 121.813 120.400 0.037 0.000 2.665 150 K HA 0.199 4.519 4.320 -0.000 0.000 0.214 150 K C 0.119 176.793 176.600 0.123 0.000 1.032 150 K CA -0.063 56.285 56.287 0.101 0.000 1.198 150 K CB -0.102 32.490 32.500 0.154 0.000 0.941 150 K HN 0.255 nan 8.250 nan 0.000 0.491 151 N N 1.108 119.836 118.700 0.045 0.000 2.696 151 N HA -0.187 4.553 4.740 -0.000 0.000 0.249 151 N C -0.562 174.924 175.510 -0.040 0.000 1.090 151 N CA 1.512 54.567 53.050 0.008 0.000 0.716 151 N CB -1.135 37.357 38.487 0.007 0.000 1.020 151 N HN 0.533 nan 8.380 nan 0.000 0.548 152 S N -2.979 112.706 115.700 -0.024 0.000 2.794 152 S HA 0.727 5.196 4.470 -0.000 0.000 0.299 152 S C -0.173 174.381 174.600 -0.077 0.000 1.179 152 S CA -0.577 57.521 58.200 -0.171 0.000 0.838 152 S CB 2.545 65.718 63.200 -0.045 0.000 1.206 152 S HN -0.019 nan 8.310 nan 0.000 0.523 153 S N 0.100 115.753 115.700 -0.078 0.000 2.690 153 S HA 0.660 5.130 4.470 -0.000 0.000 0.291 153 S C -0.424 174.186 174.600 0.017 0.000 1.138 153 S CA -0.571 57.610 58.200 -0.031 0.000 1.013 153 S CB 0.832 64.019 63.200 -0.022 0.000 1.053 153 S HN 0.663 nan 8.310 nan 0.000 0.539 154 L N 2.055 123.269 121.223 -0.014 0.000 2.476 154 L HA 0.328 4.668 4.340 -0.000 0.000 0.264 154 L C -0.277 176.642 176.870 0.083 0.000 1.224 154 L CA -0.185 54.656 54.840 0.002 0.000 0.821 154 L CB 0.063 42.040 42.059 -0.136 0.000 1.101 154 L HN 0.578 nan 8.230 nan 0.000 0.488 155 L N 3.008 124.313 121.223 0.138 0.000 2.500 155 L HA 0.252 4.592 4.340 -0.000 0.000 0.272 155 L C -0.028 176.946 176.870 0.173 0.000 1.149 155 L CA 0.535 55.493 54.840 0.195 0.000 0.897 155 L CB -0.301 41.909 42.059 0.251 0.000 1.178 155 L HN 0.731 nan 8.230 nan 0.000 0.473 156 S N 5.731 121.536 115.700 0.176 0.000 2.549 156 S HA 0.670 5.140 4.470 -0.000 0.000 0.297 156 S C -0.209 174.502 174.600 0.186 0.000 1.115 156 S CA -0.977 57.321 58.200 0.163 0.000 1.059 156 S CB 1.679 64.971 63.200 0.153 0.000 1.046 156 S HN 0.478 nan 8.310 nan 0.000 0.506 157 I N 3.169 123.834 120.570 0.158 0.000 2.377 157 I HA 0.243 4.412 4.170 -0.000 0.000 0.282 157 I C 0.251 176.429 176.117 0.101 0.000 1.091 157 I CA -0.435 60.941 61.300 0.127 0.000 1.207 157 I CB -0.306 37.729 38.000 0.058 0.000 1.429 157 I HN 0.664 nan 8.210 nan 0.000 0.491 158 D N 3.337 123.839 120.400 0.170 0.000 2.157 158 D HA -0.152 4.488 4.640 -0.000 0.000 0.197 158 D C 0.950 177.359 176.300 0.181 0.000 0.995 158 D CA 1.559 55.662 54.000 0.173 0.000 0.860 158 D CB 0.178 41.092 40.800 0.191 0.000 1.016 158 D HN 0.541 nan 8.370 nan 0.000 0.452 159 N N 0.356 119.173 118.700 0.195 0.000 2.472 159 N HA 0.012 4.752 4.740 -0.000 0.000 0.289 159 N C 0.179 175.811 175.510 0.203 0.000 1.156 159 N CA -0.354 52.815 53.050 0.197 0.000 0.940 159 N CB 1.339 39.930 38.487 0.174 0.000 1.200 159 N HN -0.107 nan 8.380 nan 0.000 0.511 160 E N 0.580 120.901 120.200 0.202 0.000 2.512 160 E HA -0.106 4.244 4.350 -0.000 0.000 0.195 160 E C 0.378 177.054 176.600 0.127 0.000 1.083 160 E CA 0.413 56.915 56.400 0.169 0.000 0.873 160 E CB 0.304 30.088 29.700 0.142 0.000 0.897 160 E HN 0.639 nan 8.360 nan 0.000 0.514 161 E N 0.781 121.066 120.200 0.142 0.000 2.364 161 E HA -0.067 4.283 4.350 -0.000 0.000 0.203 161 E C 1.689 178.406 176.600 0.195 0.000 0.888 161 E CA -0.038 56.448 56.400 0.144 0.000 0.989 161 E CB 0.295 30.076 29.700 0.137 0.000 0.985 161 E HN 0.113 nan 8.360 nan 0.000 0.499 162 E N 0.564 120.910 120.200 0.244 0.000 2.396 162 E HA -0.174 4.176 4.350 -0.000 0.000 0.200 162 E C 1.796 178.508 176.600 0.186 0.000 1.023 162 E CA 0.652 57.240 56.400 0.314 0.000 0.857 162 E CB 0.039 29.961 29.700 0.370 0.000 0.775 162 E HN 0.310 nan 8.360 nan 0.000 0.525 163 M N -0.176 119.499 119.600 0.125 0.000 2.435 163 M HA -0.042 4.438 4.480 -0.000 0.000 0.265 163 M C 1.952 178.251 176.300 -0.002 0.000 1.104 163 M CA 0.739 56.067 55.300 0.048 0.000 1.140 163 M CB 0.262 32.904 32.600 0.070 0.000 1.372 163 M HN -0.148 nan 8.290 nan 0.000 0.456 164 K N 0.220 120.644 120.400 0.040 0.000 2.366 164 K HA -0.101 4.218 4.320 -0.000 0.000 0.198 164 K C 1.405 178.006 176.600 0.002 0.000 1.044 164 K CA 1.035 57.333 56.287 0.019 0.000 0.973 164 K CB -0.414 32.116 32.500 0.050 0.000 0.767 164 K HN 0.348 nan 8.250 nan 0.000 0.475 165 F N -0.067 119.783 119.950 -0.167 0.000 2.118 165 F HA 0.018 4.545 4.527 -0.000 0.000 0.293 165 F C 1.458 177.053 175.800 -0.341 0.000 1.102 165 F CA 0.767 58.574 58.000 -0.322 0.000 1.247 165 F CB -0.702 37.883 39.000 -0.691 0.000 1.017 165 F HN -0.032 nan 8.300 nan 0.000 0.475 166 L N 1.078 121.796 121.223 -0.841 0.000 2.127 166 L HA -0.181 4.159 4.340 -0.000 0.000 0.211 166 L C 2.701 179.244 176.870 -0.544 0.000 1.089 166 L CA 2.152 56.442 54.840 -0.917 0.000 0.757 166 L CB -1.171 40.627 42.059 -0.435 0.000 0.899 166 L HN 0.488 nan 8.230 nan 0.000 0.434 167 S N -2.176 113.328 115.700 -0.326 0.000 2.522 167 S HA 0.001 4.471 4.470 -0.000 0.000 0.227 167 S C 1.876 176.354 174.600 -0.202 0.000 0.986 167 S CA 0.564 58.642 58.200 -0.202 0.000 0.929 167 S CB -0.468 62.664 63.200 -0.114 0.000 0.769 167 S HN 0.458 nan 8.310 nan 0.000 0.529 168 I N 0.181 120.593 120.570 -0.263 0.000 3.035 168 I HA 0.046 4.216 4.170 -0.000 0.000 0.271 168 I C 1.665 177.635 176.117 -0.243 0.000 1.190 168 I CA 0.342 61.524 61.300 -0.197 0.000 1.472 168 I CB 0.023 37.948 38.000 -0.125 0.000 1.116 168 I HN 0.266 nan 8.210 nan 0.000 0.443 169 I N -0.411 119.914 120.570 -0.409 0.000 2.364 169 I HA 0.012 4.182 4.170 -0.000 0.000 0.241 169 I C 0.947 176.877 176.117 -0.312 0.000 1.082 169 I CA 1.123 62.184 61.300 -0.400 0.000 1.401 169 I CB -0.571 37.042 38.000 -0.645 0.000 1.126 169 I HN -0.050 nan 8.210 nan 0.000 0.429 170 S N 0.284 115.792 115.700 -0.318 0.000 2.536 170 S HA 0.423 4.893 4.470 -0.000 0.000 0.287 170 S C -1.800 172.735 174.600 -0.108 0.000 1.101 170 S CA -0.878 57.227 58.200 -0.158 0.000 0.950 170 S CB 2.386 65.569 63.200 -0.029 0.000 1.056 170 S HN -0.086 nan 8.310 nan 0.000 0.481 171 P HA 0.026 nan 4.420 nan 0.000 0.215 171 P C 0.065 177.316 177.300 -0.083 0.000 1.157 171 P CA 0.636 63.685 63.100 -0.086 0.000 0.859 171 P CB 0.150 31.803 31.700 -0.079 0.000 0.786 172 S N -2.544 113.103 115.700 -0.089 0.000 2.588 172 S HA 0.729 5.199 4.470 -0.000 0.000 0.275 172 S C -0.764 173.727 174.600 -0.182 0.000 1.130 172 S CA -0.584 57.540 58.200 -0.128 0.000 0.855 172 S CB 1.957 65.062 63.200 -0.158 0.000 1.116 172 S HN 0.105 nan 8.310 nan 0.000 0.472 173 S N 0.325 115.894 115.700 -0.218 0.000 2.580 173 S HA 0.482 4.952 4.470 -0.000 0.000 0.281 173 S C -1.770 172.746 174.600 -0.140 0.000 1.129 173 S CA -0.893 57.132 58.200 -0.291 0.000 0.862 173 S CB 0.197 63.136 63.200 -0.434 0.000 1.090 173 S HN 0.783 nan 8.310 nan 0.000 0.451 174 W N 3.405 124.684 121.300 -0.034 0.000 2.123 174 W HA 0.492 5.152 4.660 -0.000 0.000 0.351 174 W C 0.632 177.186 176.519 0.057 0.000 1.292 174 W CA -0.324 57.061 57.345 0.066 0.000 1.263 174 W CB 0.453 29.934 29.460 0.034 0.000 1.165 174 W HN 0.706 nan 8.180 nan 0.000 0.590 175 I N -0.733 120.126 120.570 0.482 0.000 3.074 175 I HA 0.668 4.838 4.170 -0.000 0.000 0.310 175 I C 0.410 176.752 176.117 0.374 0.000 1.153 175 I CA -1.548 59.926 61.300 0.290 0.000 0.993 175 I CB 1.760 39.852 38.000 0.153 0.000 1.237 175 I HN 0.478 nan 8.210 nan 0.000 0.443 176 G N 2.940 111.885 108.800 0.241 0.000 2.924 176 G HA2 0.482 4.442 3.960 -0.000 0.000 0.273 176 G HA3 0.482 4.442 3.960 -0.000 0.000 0.273 176 G C -0.456 174.641 174.900 0.328 0.000 0.734 176 G CA -0.053 45.241 45.100 0.324 0.000 2.065 176 G HN 0.417 nan 8.290 nan 0.000 0.580 177 V N 2.350 122.525 119.914 0.436 0.000 2.817 177 V HA 0.688 4.808 4.120 -0.000 0.000 0.303 177 V C -0.724 175.637 176.094 0.444 0.000 1.151 177 V CA -0.836 61.608 62.300 0.240 0.000 0.929 177 V CB 1.343 32.983 31.823 -0.304 0.000 1.030 177 V HN 0.619 nan 8.190 nan 0.000 0.427 178 F N 2.125 122.176 119.950 0.168 0.000 2.745 178 F HA 0.877 5.404 4.527 -0.000 0.000 0.316 178 F C -0.937 174.794 175.800 -0.114 0.000 1.155 178 F CA -1.436 56.575 58.000 0.019 0.000 0.937 178 F CB 1.721 40.424 39.000 -0.495 0.000 1.361 178 F HN 0.322 nan 8.300 nan 0.000 0.472 179 R N 1.078 121.366 120.500 -0.352 0.000 2.744 179 R HA 0.442 4.782 4.340 -0.000 0.000 0.279 179 R C -0.149 176.036 176.300 -0.191 0.000 0.977 179 R CA -0.927 54.853 56.100 -0.533 0.000 0.906 179 R CB 2.077 31.827 30.300 -0.916 0.000 1.197 179 R HN 0.713 nan 8.270 nan 0.000 0.463 180 N N 0.756 119.411 118.700 -0.076 0.000 2.132 180 N HA -0.094 4.646 4.740 -0.000 0.000 0.188 180 N C 0.736 176.289 175.510 0.072 0.000 1.069 180 N CA 0.909 54.011 53.050 0.086 0.000 0.887 180 N CB -0.648 37.906 38.487 0.110 0.000 1.059 180 N HN 0.593 nan 8.380 nan 0.000 0.453 181 S N 0.294 116.103 115.700 0.182 0.000 2.600 181 S HA 0.077 4.547 4.470 -0.000 0.000 0.265 181 S C 1.317 175.767 174.600 -0.251 0.000 1.325 181 S CA -0.062 58.055 58.200 -0.139 0.000 1.002 181 S CB 0.825 63.819 63.200 -0.343 0.000 0.921 181 S HN 0.443 nan 8.310 nan 0.000 0.554 182 S N -0.252 115.341 115.700 -0.178 0.000 2.571 182 S HA -0.125 4.345 4.470 -0.000 0.000 0.245 182 S C 0.367 174.895 174.600 -0.120 0.000 0.976 182 S CA 1.061 59.175 58.200 -0.143 0.000 0.954 182 S CB -0.738 62.414 63.200 -0.080 0.000 0.756 182 S HN 0.957 nan 8.310 nan 0.000 0.535 183 H N 1.066 119.890 119.070 -0.409 0.000 3.021 183 H HA 0.475 5.031 4.556 -0.000 0.000 0.293 183 H C -0.642 174.288 175.328 -0.663 0.000 1.244 183 H CA -0.683 55.112 56.048 -0.422 0.000 1.596 183 H CB 0.135 29.745 29.762 -0.254 0.000 1.720 183 H HN 0.274 nan 8.280 nan 0.000 0.537 184 H N 1.683 120.477 119.070 -0.460 0.000 2.949 184 H HA 0.416 4.972 4.556 -0.000 0.000 0.310 184 H C -2.415 172.592 175.328 -0.535 0.000 1.405 184 H CA -2.216 53.555 56.048 -0.462 0.000 1.253 184 H CB 0.892 30.468 29.762 -0.310 0.000 1.932 184 H HN 0.402 nan 8.280 nan 0.000 0.602 185 P HA 0.028 nan 4.420 nan 0.000 0.275 185 P C -0.499 176.686 177.300 -0.192 0.000 1.228 185 P CA -0.282 62.709 63.100 -0.183 0.000 0.786 185 P CB 0.568 32.222 31.700 -0.077 0.000 0.927 186 W N 1.593 122.873 121.300 -0.033 0.000 2.308 186 W HA 0.304 4.964 4.660 -0.000 0.000 0.324 186 W C -0.354 176.134 176.519 -0.052 0.000 1.387 186 W CA 0.163 57.486 57.345 -0.037 0.000 1.250 186 W CB 0.402 29.916 29.460 0.090 0.000 1.257 186 W HN 0.021 nan 8.180 nan 0.000 0.554 187 V N 3.753 123.688 119.914 0.034 0.000 2.656 187 V HA 0.324 4.444 4.120 -0.000 0.000 0.307 187 V C 0.519 176.590 176.094 -0.038 0.000 1.051 187 V CA -1.012 61.234 62.300 -0.091 0.000 0.893 187 V CB 1.620 33.213 31.823 -0.384 0.000 0.999 187 V HN 0.591 nan 8.190 nan 0.000 0.426 188 T N 2.641 117.261 114.554 0.109 0.000 2.698 188 T HA 0.151 4.500 4.350 -0.000 0.000 0.295 188 T C 1.225 176.063 174.700 0.231 0.000 1.007 188 T CA -0.293 61.910 62.100 0.172 0.000 0.980 188 T CB 0.507 69.510 68.868 0.225 0.000 1.036 188 T HN 0.365 nan 8.240 nan 0.000 0.526 189 M N 1.266 121.030 119.600 0.272 0.000 2.374 189 M HA 0.025 4.505 4.480 -0.000 0.000 0.264 189 M C 1.414 177.839 176.300 0.207 0.000 1.067 189 M CA 0.892 56.372 55.300 0.301 0.000 1.103 189 M CB -1.508 31.218 32.600 0.210 0.000 1.402 189 M HN 0.627 nan 8.290 nan 0.000 0.444 190 N N 0.506 119.300 118.700 0.157 0.000 2.485 190 N HA 0.114 4.854 4.740 -0.000 0.000 0.199 190 N C 1.411 176.979 175.510 0.096 0.000 1.236 190 N CA 0.842 53.960 53.050 0.113 0.000 0.852 190 N CB -0.244 38.304 38.487 0.101 0.000 1.018 190 N HN 0.518 nan 8.380 nan 0.000 0.457 191 G N 0.586 109.448 108.800 0.104 0.000 2.270 191 G HA2 -0.338 3.622 3.960 -0.000 0.000 0.268 191 G HA3 -0.338 3.622 3.960 -0.000 0.000 0.268 191 G C 0.270 175.188 174.900 0.030 0.000 0.982 191 G CA 0.491 45.623 45.100 0.052 0.000 0.628 191 G HN 0.366 nan 8.290 nan 0.000 0.544 192 L N 0.561 121.823 121.223 0.065 0.000 2.474 192 L HA 0.510 4.850 4.340 -0.000 0.000 0.259 192 L C 1.280 178.204 176.870 0.090 0.000 1.232 192 L CA -0.035 54.850 54.840 0.075 0.000 0.821 192 L CB 0.317 42.436 42.059 0.101 0.000 1.108 192 L HN 0.337 nan 8.230 nan 0.000 0.495 193 A N 1.005 123.886 122.820 0.102 0.000 2.301 193 A HA 0.354 4.674 4.320 -0.000 0.000 0.298 193 A C -0.656 177.068 177.584 0.233 0.000 1.185 193 A CA -0.389 51.732 52.037 0.139 0.000 0.830 193 A CB 0.202 19.259 19.000 0.095 0.000 1.112 193 A HN 0.530 nan 8.150 nan 0.000 0.508 194 F N 1.442 121.463 119.950 0.118 0.000 2.471 194 F HA 0.301 4.828 4.527 -0.000 0.000 0.353 194 F C 0.874 176.763 175.800 0.147 0.000 1.113 194 F CA 0.260 58.345 58.000 0.142 0.000 1.262 194 F CB 0.814 39.907 39.000 0.155 0.000 1.146 194 F HN 0.564 nan 8.300 nan 0.000 0.578 195 K N 4.202 124.360 120.400 -0.403 0.000 3.135 195 K HA 0.239 4.559 4.320 -0.000 0.000 0.210 195 K C -1.493 174.804 176.600 -0.505 0.000 1.176 195 K CA -0.264 55.834 56.287 -0.314 0.000 1.064 195 K CB 0.296 32.712 32.500 -0.140 0.000 1.009 195 K HN 0.584 nan 8.250 nan 0.000 0.472 196 H N -0.975 117.524 119.070 -0.952 0.000 2.977 196 H HA 0.287 4.843 4.556 -0.000 0.000 0.350 196 H C -0.697 174.503 175.328 -0.213 0.000 1.238 196 H CA -0.758 54.961 56.048 -0.549 0.000 1.124 196 H CB 1.282 30.701 29.762 -0.572 0.000 1.866 196 H HN 0.032 nan 8.280 nan 0.000 0.550 197 E N 0.774 121.003 120.200 0.049 0.000 2.312 197 E HA 0.412 4.762 4.350 -0.000 0.000 0.259 197 E C -0.734 175.905 176.600 0.065 0.000 1.122 197 E CA -0.692 55.743 56.400 0.058 0.000 0.922 197 E CB 1.590 31.308 29.700 0.031 0.000 1.109 197 E HN 0.336 nan 8.360 nan 0.000 0.442 198 I N 1.687 122.245 120.570 -0.020 0.000 2.731 198 I HA 0.140 4.310 4.170 -0.000 0.000 0.289 198 I C -0.801 175.280 176.117 -0.059 0.000 1.399 198 I CA -0.727 60.503 61.300 -0.117 0.000 1.048 198 I CB 1.445 39.203 38.000 -0.404 0.000 1.345 198 I HN 0.455 nan 8.210 nan 0.000 0.425 199 K N 6.200 126.585 120.400 -0.025 0.000 2.462 199 K HA 0.172 4.492 4.320 -0.000 0.000 0.257 199 K C 0.445 177.086 176.600 0.068 0.000 1.062 199 K CA 1.273 57.575 56.287 0.026 0.000 0.923 199 K CB -0.312 32.215 32.500 0.046 0.000 1.210 199 K HN 0.817 nan 8.250 nan 0.000 0.502 200 D N -2.766 117.682 120.400 0.079 0.000 3.068 200 D HA -0.339 4.301 4.640 -0.000 0.000 0.219 200 D C 0.214 176.620 176.300 0.176 0.000 1.175 200 D CA 2.035 56.100 54.000 0.109 0.000 0.942 200 D CB -1.920 38.923 40.800 0.073 0.000 1.127 200 D HN 0.771 nan 8.370 nan 0.000 0.404 201 S N -0.478 115.349 115.700 0.213 0.000 4.099 201 S HA -0.449 4.021 4.470 -0.000 0.000 0.538 201 S C 1.166 175.957 174.600 0.319 0.000 0.971 201 S CA 1.532 59.919 58.200 0.312 0.000 3.426 201 S CB -1.267 62.041 63.200 0.180 0.000 2.317 201 S HN 0.363 nan 8.310 nan 0.000 0.542 202 D N 2.329 122.823 120.400 0.156 0.000 2.036 202 D HA 0.098 4.738 4.640 -0.000 0.000 0.236 202 D C 1.142 177.482 176.300 0.067 0.000 0.976 202 D CA 1.482 55.523 54.000 0.068 0.000 0.918 202 D CB -0.997 39.788 40.800 -0.024 0.000 1.094 202 D HN 0.921 nan 8.370 nan 0.000 0.459 203 N N -0.852 117.868 118.700 0.032 0.000 2.765 203 N HA -0.201 4.538 4.740 -0.000 0.000 0.254 203 N C 0.515 176.036 175.510 0.019 0.000 1.094 203 N CA 0.698 53.767 53.050 0.033 0.000 0.680 203 N CB -0.935 37.561 38.487 0.016 0.000 0.902 203 N HN 0.342 nan 8.380 nan 0.000 0.557 204 A N 1.218 124.036 122.820 -0.004 0.000 4.346 204 A HA -0.360 3.960 4.320 -0.000 0.000 0.347 204 A C 0.798 178.378 177.584 -0.007 0.000 1.963 204 A CA 2.085 54.115 52.037 -0.012 0.000 0.814 204 A CB -1.087 17.910 19.000 -0.006 0.000 1.285 204 A HN 0.704 nan 8.150 nan 0.000 0.412 205 E N 0.510 120.715 120.200 0.010 0.000 2.364 205 E HA 0.475 4.825 4.350 -0.000 0.000 0.270 205 E C -0.962 175.666 176.600 0.046 0.000 1.398 205 E CA -0.060 56.351 56.400 0.018 0.000 1.721 205 E CB -0.205 29.507 29.700 0.019 0.000 1.525 205 E HN 0.521 nan 8.360 nan 0.000 0.446 206 L N 0.259 121.520 121.223 0.064 0.000 2.362 206 L HA 0.462 4.801 4.340 -0.000 0.000 0.271 206 L C 0.754 177.693 176.870 0.116 0.000 1.002 206 L CA -0.637 54.273 54.840 0.117 0.000 0.818 206 L CB 1.547 43.705 42.059 0.164 0.000 1.298 206 L HN 0.049 nan 8.230 nan 0.000 0.420 207 N N 0.133 118.909 118.700 0.127 0.000 1.938 207 N HA 0.142 4.882 4.740 -0.000 0.000 0.225 207 N C -0.851 174.738 175.510 0.131 0.000 1.400 207 N CA -0.023 53.041 53.050 0.024 0.000 0.772 207 N CB 1.137 39.562 38.487 -0.104 0.000 1.124 207 N HN 0.436 nan 8.380 nan 0.000 0.513 208 c N 1.367 120.074 118.600 0.179 0.000 2.493 208 c HA 0.854 5.424 4.570 -0.000 0.000 0.326 208 c C 0.527 174.826 174.090 0.348 0.000 1.200 208 c CA -0.931 55.422 56.329 0.041 0.000 1.739 208 c CB 1.234 43.418 42.510 -0.544 0.000 2.300 208 c HN 0.330 nan 8.230 nan 0.000 0.500 209 A N 1.959 124.943 122.820 0.273 0.000 2.301 209 A HA 0.785 5.105 4.320 -0.000 0.000 0.312 209 A C -0.158 177.597 177.584 0.285 0.000 1.182 209 A CA -0.284 51.808 52.037 0.093 0.000 0.826 209 A CB 0.478 19.337 19.000 -0.235 0.000 1.134 209 A HN 1.408 nan 8.150 nan 0.000 0.501 210 V N 0.587 120.568 119.914 0.111 0.000 2.919 210 V HA 0.811 4.931 4.120 -0.000 0.000 0.316 210 V C -0.547 175.532 176.094 -0.026 0.000 1.077 210 V CA -1.046 61.268 62.300 0.024 0.000 0.977 210 V CB 1.524 33.239 31.823 -0.179 0.000 1.039 210 V HN 0.952 nan 8.190 nan 0.000 0.441 211 L N 2.559 123.759 121.223 -0.038 0.000 2.265 211 L HA 0.595 4.935 4.340 -0.000 0.000 0.289 211 L C -0.272 176.557 176.870 -0.069 0.000 1.033 211 L CA 0.273 55.092 54.840 -0.035 0.000 0.814 211 L CB 0.896 42.950 42.059 -0.009 0.000 1.203 211 L HN 0.882 nan 8.230 nan 0.000 0.423 212 Q N 4.683 124.446 119.800 -0.061 0.000 2.397 212 Q HA 0.458 4.798 4.340 -0.000 0.000 0.260 212 Q C -0.806 175.162 176.000 -0.053 0.000 1.002 212 Q CA -0.777 54.984 55.803 -0.070 0.000 0.716 212 Q CB 2.130 30.822 28.738 -0.077 0.000 1.258 212 Q HN 0.602 nan 8.270 nan 0.000 0.477 213 V N 2.357 122.236 119.914 -0.058 0.000 5.981 213 V HA -0.343 3.777 4.120 -0.000 0.000 0.233 213 V C 0.517 176.589 176.094 -0.036 0.000 0.653 213 V CA 1.282 63.552 62.300 -0.051 0.000 0.677 213 V CB -2.068 29.728 31.823 -0.045 0.000 0.632 213 V HN 1.234 nan 8.190 nan 0.000 0.464 214 N N 0.362 119.039 118.700 -0.037 0.000 2.716 214 N HA -0.239 4.501 4.740 -0.000 0.000 0.250 214 N C 0.090 175.601 175.510 0.001 0.000 1.033 214 N CA 0.959 53.999 53.050 -0.016 0.000 0.727 214 N CB -0.069 38.410 38.487 -0.014 0.000 0.950 214 N HN 0.668 nan 8.380 nan 0.000 0.541 215 R N 0.150 120.648 120.500 -0.002 0.000 2.680 215 R HA 0.446 4.785 4.340 -0.000 0.000 0.269 215 R C -1.065 175.238 176.300 0.005 0.000 1.026 215 R CA -0.584 55.521 56.100 0.009 0.000 0.889 215 R CB 1.105 31.405 30.300 0.000 0.000 1.241 215 R HN 0.114 nan 8.270 nan 0.000 0.463 216 L N 2.166 123.400 121.223 0.018 0.000 2.272 216 L HA 0.540 4.879 4.340 -0.000 0.000 0.289 216 L C 0.300 177.144 176.870 -0.044 0.000 1.032 216 L CA -0.379 54.460 54.840 -0.001 0.000 0.810 216 L CB 1.387 43.478 42.059 0.054 0.000 1.205 216 L HN 0.374 nan 8.230 nan 0.000 0.422 217 K N 1.646 122.005 120.400 -0.068 0.000 2.400 217 K HA 0.499 4.819 4.320 -0.000 0.000 0.246 217 K C -0.943 175.614 176.600 -0.070 0.000 0.995 217 K CA -0.553 55.698 56.287 -0.060 0.000 0.840 217 K CB 2.312 34.790 32.500 -0.037 0.000 1.293 217 K HN 0.426 nan 8.250 nan 0.000 0.445 218 S N 0.840 116.535 115.700 -0.008 0.000 2.480 218 S HA 0.717 5.187 4.470 -0.000 0.000 0.286 218 S C -0.991 173.683 174.600 0.123 0.000 1.180 218 S CA -0.341 57.916 58.200 0.095 0.000 1.075 218 S CB 0.893 64.222 63.200 0.216 0.000 0.996 218 S HN 0.660 nan 8.310 nan 0.000 0.487 219 A N 3.336 126.273 122.820 0.196 0.000 2.483 219 A HA 0.732 5.052 4.320 -0.000 0.000 0.286 219 A C -0.865 176.875 177.584 0.260 0.000 1.207 219 A CA -0.825 51.321 52.037 0.183 0.000 0.764 219 A CB 0.971 20.030 19.000 0.098 0.000 1.341 219 A HN 0.733 nan 8.150 nan 0.000 0.428 220 Q N -0.105 119.840 119.800 0.241 0.000 2.295 220 Q HA 0.290 4.630 4.340 -0.000 0.000 0.259 220 Q C 0.264 176.462 176.000 0.330 0.000 0.976 220 Q CA 0.018 55.953 55.803 0.221 0.000 0.923 220 Q CB 0.521 29.350 28.738 0.153 0.000 1.185 220 Q HN 0.603 nan 8.270 nan 0.000 0.410 221 c N 3.108 121.806 118.600 0.164 0.000 2.413 221 c HA -0.002 4.568 4.570 -0.000 0.000 0.292 221 c C 1.737 175.868 174.090 0.069 0.000 1.435 221 c CA 1.094 57.431 56.329 0.013 0.000 1.791 221 c CB -1.194 41.228 42.510 -0.146 0.000 1.784 221 c HN 0.976 nan 8.230 nan 0.000 0.548 222 G N -0.822 108.062 108.800 0.139 0.000 2.921 222 G HA2 0.095 4.055 3.960 -0.000 0.000 0.213 222 G HA3 0.095 4.055 3.960 -0.000 0.000 0.213 222 G C 0.639 175.659 174.900 0.201 0.000 1.143 222 G CA 0.142 45.319 45.100 0.128 0.000 0.764 222 G HN 0.454 nan 8.290 nan 0.000 0.542 223 S N 0.546 116.422 115.700 0.294 0.000 2.563 223 S HA 0.307 4.777 4.470 -0.000 0.000 0.284 223 S C 0.456 175.274 174.600 0.363 0.000 1.331 223 S CA -0.021 58.343 58.200 0.273 0.000 1.047 223 S CB 0.923 64.258 63.200 0.226 0.000 0.859 223 S HN 0.180 nan 8.310 nan 0.000 0.514 224 S N 2.498 118.324 115.700 0.210 0.000 2.422 224 S HA 0.558 5.028 4.470 -0.000 0.000 0.298 224 S C -0.162 174.499 174.600 0.101 0.000 1.118 224 S CA -0.502 57.822 58.200 0.208 0.000 1.083 224 S CB -0.104 63.170 63.200 0.124 0.000 0.971 224 S HN 0.477 nan 8.310 nan 0.000 0.478 225 I N 2.387 123.019 120.570 0.103 0.000 3.264 225 I HA 0.475 4.645 4.170 -0.000 0.000 0.315 225 I C -0.701 175.373 176.117 -0.071 0.000 1.154 225 I CA -1.244 59.928 61.300 -0.214 0.000 0.962 225 I CB 1.243 38.727 38.000 -0.859 0.000 1.265 225 I HN 0.302 nan 8.210 nan 0.000 0.463 226 I N 2.281 122.756 120.570 -0.159 0.000 2.638 226 I HA 0.140 4.310 4.170 -0.000 0.000 0.286 226 I C -0.581 175.482 176.117 -0.090 0.000 1.088 226 I CA -0.094 61.155 61.300 -0.086 0.000 1.397 226 I CB 0.181 38.071 38.000 -0.182 0.000 1.414 226 I HN 0.446 nan 8.210 nan 0.000 0.566 227 Y N 2.906 123.100 120.300 -0.178 0.000 2.499 227 Y HA 0.706 5.256 4.550 -0.000 0.000 0.347 227 Y C -1.142 174.648 175.900 -0.183 0.000 0.987 227 Y CA -1.197 56.815 58.100 -0.146 0.000 1.044 227 Y CB 0.943 39.443 38.460 0.067 0.000 1.245 227 Y HN 0.556 nan 8.280 nan 0.000 0.461 228 H N 1.295 120.406 119.070 0.069 0.000 2.637 228 H HA 0.691 5.247 4.556 -0.000 0.000 0.363 228 H C -0.906 174.495 175.328 0.122 0.000 1.131 228 H CA -1.002 55.049 56.048 0.005 0.000 1.183 228 H CB 1.644 31.408 29.762 0.003 0.000 1.637 228 H HN 0.897 nan 8.280 nan 0.000 0.531 229 c N 1.690 120.417 118.600 0.211 0.000 2.335 229 c HA 0.588 5.158 4.570 -0.000 0.000 0.363 229 c C -0.072 174.127 174.090 0.182 0.000 1.198 229 c CA -0.465 55.955 56.329 0.152 0.000 2.279 229 c CB 0.705 43.240 42.510 0.041 0.000 2.334 229 c HN 0.798 nan 8.230 nan 0.000 0.559 230 K N 0.619 121.158 120.400 0.231 0.000 2.557 230 K HA 0.473 4.793 4.320 -0.000 0.000 0.257 230 K C -1.645 175.075 176.600 0.200 0.000 0.933 230 K CA -0.423 55.946 56.287 0.137 0.000 0.820 230 K CB 0.965 33.465 32.500 -0.000 0.000 1.330 230 K HN 0.893 nan 8.250 nan 0.000 0.432 231 H N 0.976 120.051 119.070 0.009 0.000 2.713 231 H HA 0.484 5.040 4.556 -0.000 0.000 0.340 231 H C -0.574 174.744 175.328 -0.017 0.000 1.271 231 H CA -0.455 55.608 56.048 0.026 0.000 1.306 231 H CB 1.211 30.996 29.762 0.038 0.000 1.839 231 H HN 0.370 nan 8.280 nan 0.000 0.627 232 K N 0.000 120.469 120.400 0.116 0.000 2.780 232 K HA 0.000 4.320 4.320 -0.000 0.000 0.191 232 K CA 0.000 56.322 56.287 0.058 0.000 0.838 232 K CB 0.000 32.519 32.500 0.031 0.000 1.064 232 K HN 0.000 nan 8.250 nan 0.000 0.543