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 3cii_1_H DATA FIRST_RESID 113 DATA SEQUENCE ARHCGHcPEE WITYSNScYY IGKERRTWEE SLLAcTSKNS SLLSIDNEEE DATA SEQUENCE MKFLSIISPS SWIGVFRNSS HHPWVTMNGL AFKHEIKXXX XAELNcAVLQ 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 0.000 177.629 177.584 0.075 0.000 1.274 113 A CA 0.000 52.068 52.037 0.052 0.000 0.836 113 A CB 0.000 19.033 19.000 0.054 0.000 0.831 114 R N 1.258 121.792 120.500 0.056 0.000 2.460 114 R HA 0.638 4.978 4.340 0.000 0.000 0.303 114 R C 0.015 176.353 176.300 0.065 0.000 0.968 114 R CA -0.276 55.838 56.100 0.024 0.000 0.889 114 R CB 0.971 31.253 30.300 -0.029 0.000 1.123 114 R HN 0.915 nan 8.270 nan 0.000 0.455 115 H N -1.800 117.283 119.070 0.022 0.000 2.810 115 H HA 0.454 5.010 4.556 0.000 0.000 0.316 115 H C -0.320 175.023 175.328 0.024 0.000 1.426 115 H CA -0.934 55.135 56.048 0.035 0.000 1.413 115 H CB 0.599 30.391 29.762 0.050 0.000 1.874 115 H HN 0.555 nan 8.280 nan 0.000 0.737 116 C N 1.197 120.579 119.300 0.138 0.000 2.644 116 C HA 0.404 4.864 4.460 0.000 0.000 0.417 116 C C 2.005 176.983 174.990 -0.020 0.000 1.304 116 C CA 0.597 59.653 59.018 0.063 0.000 2.035 116 C CB -0.778 27.050 27.740 0.146 0.000 2.673 116 C HN 0.966 nan 8.230 nan 0.000 0.602 117 G N 1.817 110.553 108.800 -0.106 0.000 2.813 117 G HA2 -0.019 3.941 3.960 0.000 0.000 0.209 117 G HA3 -0.019 3.941 3.960 0.000 0.000 0.209 117 G C 1.000 175.767 174.900 -0.222 0.000 1.150 117 G CA 0.400 45.380 45.100 -0.198 0.000 0.785 117 G HN 0.962 nan 8.290 nan 0.000 0.535 118 H N -1.596 117.447 119.070 -0.046 0.000 2.553 118 H HA 0.312 4.868 4.556 0.000 0.000 0.265 118 H C 0.425 175.678 175.328 -0.126 0.000 0.964 118 H CA -0.085 55.923 56.048 -0.067 0.000 1.156 118 H CB 0.412 30.148 29.762 -0.043 0.000 1.411 118 H HN 0.285 nan 8.280 nan 0.000 0.558 119 c N -0.295 118.300 118.600 -0.008 0.000 3.154 119 c HA 0.393 4.963 4.570 0.000 0.000 0.312 119 c C -2.134 171.859 174.090 -0.163 0.000 1.349 119 c CA -1.760 54.472 56.329 -0.161 0.000 1.518 119 c CB 2.260 44.767 42.510 -0.006 0.000 1.934 119 c HN 0.138 nan 8.230 nan 0.000 0.462 120 P HA 0.195 nan 4.420 nan 0.000 0.275 120 P C 0.586 177.675 177.300 -0.353 0.000 1.270 120 P CA -0.051 62.769 63.100 -0.467 0.000 0.791 120 P CB 0.548 31.658 31.700 -0.984 0.000 1.089 121 E N 0.754 120.672 120.200 -0.470 0.000 2.000 121 E HA -0.211 4.139 4.350 0.000 0.000 0.199 121 E C 1.157 177.620 176.600 -0.230 0.000 1.011 121 E CA 1.145 57.044 56.400 -0.837 0.000 0.836 121 E CB -0.237 29.216 29.700 -0.412 0.000 0.778 121 E HN 0.493 nan 8.360 nan 0.000 0.462 122 E N -0.003 120.266 120.200 0.115 0.000 2.335 122 E HA -0.070 4.280 4.350 0.000 0.000 0.191 122 E C -0.883 175.897 176.600 0.301 0.000 1.150 122 E CA 0.033 56.548 56.400 0.192 0.000 1.001 122 E CB -0.396 29.413 29.700 0.180 0.000 1.127 122 E HN 0.193 nan 8.360 nan 0.000 0.462 123 W N 1.197 122.513 121.300 0.027 0.000 2.578 123 W HA 0.490 5.150 4.660 0.000 0.000 0.353 123 W C 0.484 177.061 176.519 0.097 0.000 1.088 123 W CA -1.146 56.258 57.345 0.099 0.000 1.235 123 W CB 0.792 30.315 29.460 0.105 0.000 1.362 123 W HN 0.024 nan 8.180 nan 0.000 0.592 124 I N 0.132 120.893 120.570 0.319 0.000 2.493 124 I HA 0.739 4.909 4.170 0.000 0.000 0.298 124 I C 0.027 176.366 176.117 0.370 0.000 0.998 124 I CA -0.848 60.622 61.300 0.284 0.000 1.137 124 I CB 1.989 40.115 38.000 0.211 0.000 1.310 124 I HN 0.350 nan 8.210 nan 0.000 0.445 125 T N 1.974 116.707 114.554 0.298 0.000 2.758 125 T HA 0.376 4.726 4.350 0.000 0.000 0.285 125 T C -0.253 174.605 174.700 0.264 0.000 0.981 125 T CA -0.305 61.951 62.100 0.259 0.000 0.965 125 T CB 1.263 70.225 68.868 0.156 0.000 0.927 125 T HN 0.798 nan 8.240 nan 0.000 0.448 126 Y N 3.569 123.960 120.300 0.152 0.000 2.610 126 Y HA 0.550 5.100 4.550 0.000 0.000 0.234 126 Y C 1.079 176.941 175.900 -0.064 0.000 1.050 126 Y CA -0.124 57.950 58.100 -0.044 0.000 1.381 126 Y CB 0.314 38.642 38.460 -0.219 0.000 1.187 126 Y HN 0.632 nan 8.280 nan 0.000 0.495 127 S N 1.444 117.078 115.700 -0.111 0.000 2.532 127 S HA 0.322 4.792 4.470 0.000 0.000 0.256 127 S C -0.521 174.049 174.600 -0.050 0.000 1.298 127 S CA -0.387 57.685 58.200 -0.214 0.000 1.166 127 S CB -0.668 62.408 63.200 -0.208 0.000 1.022 127 S HN 0.613 nan 8.310 nan 0.000 0.480 128 N N 1.262 119.915 118.700 -0.077 0.000 2.758 128 N HA -0.179 4.561 4.740 0.000 0.000 0.245 128 N C -0.355 175.135 175.510 -0.033 0.000 1.059 128 N CA 1.959 54.970 53.050 -0.066 0.000 0.900 128 N CB -1.419 37.033 38.487 -0.058 0.000 1.145 128 N HN 0.761 nan 8.380 nan 0.000 0.590 129 S N -1.180 114.516 115.700 -0.007 0.000 2.532 129 S HA 0.694 5.165 4.470 0.000 0.000 0.299 129 S C 0.287 174.850 174.600 -0.061 0.000 1.105 129 S CA -0.941 57.242 58.200 -0.029 0.000 1.018 129 S CB 2.229 65.380 63.200 -0.081 0.000 1.021 129 S HN 0.227 nan 8.310 nan 0.000 0.483 130 c N 2.451 121.069 118.600 0.030 0.000 2.520 130 c HA 0.661 5.231 4.570 0.000 0.000 0.376 130 c C -0.337 173.819 174.090 0.110 0.000 1.268 130 c CA -0.576 55.867 56.329 0.191 0.000 2.414 130 c CB -1.011 41.669 42.510 0.283 0.000 2.521 130 c HN 0.862 nan 8.230 nan 0.000 0.618 131 Y N -1.114 119.421 120.300 0.392 0.000 2.545 131 Y HA 0.498 5.048 4.550 0.000 0.000 0.348 131 Y C -0.424 175.267 175.900 -0.348 0.000 1.002 131 Y CA -0.729 57.443 58.100 0.120 0.000 1.039 131 Y CB 1.226 39.714 38.460 0.045 0.000 1.271 131 Y HN 0.681 nan 8.280 nan 0.000 0.467 132 Y N 2.691 122.558 120.300 -0.722 0.000 2.335 132 Y HA 0.624 5.174 4.550 0.000 0.000 0.338 132 Y C -1.349 174.237 175.900 -0.524 0.000 0.977 132 Y CA -1.345 56.091 58.100 -1.107 0.000 1.114 132 Y CB 0.654 38.282 38.460 -1.386 0.000 1.182 132 Y HN 0.510 nan 8.280 nan 0.000 0.463 133 I N 5.827 125.755 120.570 -1.070 0.000 2.365 133 I HA 0.323 4.493 4.170 0.000 0.000 0.291 133 I C 1.180 176.715 176.117 -0.969 0.000 1.004 133 I CA 0.290 61.044 61.300 -0.909 0.000 1.311 133 I CB 1.516 39.108 38.000 -0.680 0.000 1.401 133 I HN 0.914 nan 8.210 nan 0.000 0.491 134 G N 3.598 112.152 108.800 -0.410 0.000 2.605 134 G HA2 -0.101 3.859 3.960 0.000 0.000 0.215 134 G HA3 -0.101 3.859 3.960 0.000 0.000 0.215 134 G C 0.782 175.440 174.900 -0.403 0.000 1.279 134 G CA 0.544 45.323 45.100 -0.535 0.000 0.831 134 G HN 0.694 nan 8.290 nan 0.000 0.560 135 K N -0.390 119.865 120.400 -0.242 0.000 3.426 135 K HA -0.180 4.140 4.320 0.000 0.000 0.315 135 K C -0.144 176.402 176.600 -0.091 0.000 1.293 135 K CA 1.299 57.496 56.287 -0.150 0.000 0.955 135 K CB -0.898 31.517 32.500 -0.142 0.000 1.238 135 K HN 0.539 nan 8.250 nan 0.000 0.441 136 E N 0.550 120.691 120.200 -0.099 0.000 2.199 136 E HA 0.300 4.650 4.350 0.000 0.000 0.269 136 E C -0.636 176.014 176.600 0.084 0.000 0.899 136 E CA -0.825 55.592 56.400 0.028 0.000 0.772 136 E CB 1.553 31.337 29.700 0.139 0.000 1.155 136 E HN 0.067 nan 8.360 nan 0.000 0.408 137 R N 3.196 123.758 120.500 0.104 0.000 2.205 137 R HA 0.313 4.654 4.340 0.000 0.000 0.342 137 R C -0.176 176.236 176.300 0.186 0.000 1.058 137 R CA -0.182 55.992 56.100 0.124 0.000 0.904 137 R CB 0.378 30.724 30.300 0.076 0.000 1.089 137 R HN 0.278 nan 8.270 nan 0.000 0.471 138 R N 0.527 121.191 120.500 0.273 0.000 2.831 138 R HA 0.349 4.689 4.340 0.000 0.000 0.266 138 R C -0.473 176.009 176.300 0.304 0.000 1.051 138 R CA -0.789 55.453 56.100 0.236 0.000 0.943 138 R CB 1.891 32.305 30.300 0.189 0.000 1.228 138 R HN 0.344 nan 8.270 nan 0.000 0.467 139 T N -0.674 113.965 114.554 0.142 0.000 2.928 139 T HA 0.162 4.512 4.350 0.000 0.000 0.284 139 T C 0.802 175.360 174.700 -0.236 0.000 1.008 139 T CA -0.416 61.739 62.100 0.092 0.000 1.057 139 T CB 0.577 69.470 68.868 0.042 0.000 1.018 139 T HN 0.515 nan 8.240 nan 0.000 0.493 140 W N 3.245 124.026 121.300 -0.864 0.000 2.302 140 W HA -0.187 4.473 4.660 0.000 0.000 0.320 140 W C 2.138 178.293 176.519 -0.606 0.000 1.241 140 W CA 1.933 58.540 57.345 -1.230 0.000 1.264 140 W CB -0.011 28.631 29.460 -1.365 0.000 1.154 140 W HN 0.825 nan 8.180 nan 0.000 0.483 141 E N 0.098 120.220 120.200 -0.129 0.000 2.026 141 E HA -0.310 4.040 4.350 0.000 0.000 0.206 141 E C 1.885 178.298 176.600 -0.312 0.000 1.028 141 E CA 2.408 58.717 56.400 -0.152 0.000 0.845 141 E CB -0.928 28.727 29.700 -0.074 0.000 0.772 141 E HN 0.518 nan 8.360 nan 0.000 0.462 142 E N 0.359 120.407 120.200 -0.253 0.000 2.097 142 E HA -0.154 4.196 4.350 0.000 0.000 0.196 142 E C 2.224 178.569 176.600 -0.425 0.000 1.000 142 E CA 1.319 57.561 56.400 -0.263 0.000 0.804 142 E CB -0.076 29.521 29.700 -0.171 0.000 0.740 142 E HN 0.088 nan 8.360 nan 0.000 0.454 143 S N 0.964 116.349 115.700 -0.524 0.000 2.383 143 S HA -0.182 4.288 4.470 0.000 0.000 0.229 143 S C 1.908 176.115 174.600 -0.654 0.000 1.030 143 S CA 0.930 58.707 58.200 -0.706 0.000 1.002 143 S CB -0.208 62.708 63.200 -0.475 0.000 0.829 143 S HN 0.163 nan 8.310 nan 0.000 0.467 144 L N 1.233 122.024 121.223 -0.719 0.000 2.109 144 L HA 0.135 4.475 4.340 0.000 0.000 0.207 144 L C 1.950 178.593 176.870 -0.378 0.000 1.086 144 L CA 1.339 55.807 54.840 -0.619 0.000 0.760 144 L CB -0.557 40.990 42.059 -0.853 0.000 0.910 144 L HN 0.222 nan 8.230 nan 0.000 0.437 145 L N -0.518 120.499 121.223 -0.343 0.000 1.976 145 L HA -0.181 4.159 4.340 0.000 0.000 0.209 145 L C 2.682 179.428 176.870 -0.206 0.000 1.071 145 L CA 1.608 56.310 54.840 -0.229 0.000 0.746 145 L CB -0.829 41.115 42.059 -0.191 0.000 0.890 145 L HN 0.343 nan 8.230 nan 0.000 0.432 146 A N -1.166 121.488 122.820 -0.278 0.000 1.917 146 A HA -0.290 4.030 4.320 0.000 0.000 0.219 146 A C 2.399 179.909 177.584 -0.124 0.000 1.182 146 A CA 2.130 54.031 52.037 -0.227 0.000 0.633 146 A CB -1.414 17.344 19.000 -0.404 0.000 0.819 146 A HN 0.595 nan 8.150 nan 0.000 0.448 147 c N -1.253 117.265 118.600 -0.136 0.000 2.429 147 c HA -0.078 4.492 4.570 0.000 0.000 0.277 147 c C 2.996 177.083 174.090 -0.005 0.000 1.262 147 c CA 1.635 57.967 56.329 0.004 0.000 1.733 147 c CB -1.417 41.099 42.510 0.010 0.000 2.010 147 c HN 0.663 nan 8.230 nan 0.000 0.483 148 T N -0.639 113.875 114.554 -0.066 0.000 2.995 148 T HA -0.115 4.235 4.350 0.000 0.000 0.269 148 T C 1.827 176.503 174.700 -0.040 0.000 1.091 148 T CA 1.359 63.426 62.100 -0.055 0.000 1.128 148 T CB -0.261 68.561 68.868 -0.077 0.000 0.891 148 T HN 0.534 nan 8.240 nan 0.000 0.492 149 S N 0.370 116.043 115.700 -0.046 0.000 2.555 149 S HA 0.077 4.547 4.470 0.000 0.000 0.230 149 S C 1.326 175.922 174.600 -0.006 0.000 0.978 149 S CA 0.519 58.700 58.200 -0.031 0.000 0.934 149 S CB -0.124 63.051 63.200 -0.042 0.000 0.766 149 S HN 0.393 nan 8.310 nan 0.000 0.533 150 K N 0.890 121.303 120.400 0.021 0.000 2.514 150 K HA 0.291 4.611 4.320 0.000 0.000 0.207 150 K C 0.102 176.745 176.600 0.072 0.000 1.035 150 K CA -0.190 56.136 56.287 0.066 0.000 1.113 150 K CB 0.344 32.937 32.500 0.155 0.000 0.846 150 K HN 0.121 nan 8.250 nan 0.000 0.491 151 N N 0.282 118.995 118.700 0.022 0.000 2.857 151 N HA -0.179 4.561 4.740 0.000 0.000 0.242 151 N C -0.263 175.201 175.510 -0.076 0.000 0.983 151 N CA 1.675 54.723 53.050 -0.004 0.000 0.934 151 N CB -1.193 37.305 38.487 0.018 0.000 1.115 151 N HN 0.478 nan 8.380 nan 0.000 0.593 152 S N -2.257 113.409 115.700 -0.057 0.000 2.751 152 S HA 0.795 5.265 4.470 0.000 0.000 0.310 152 S C 0.202 174.766 174.600 -0.059 0.000 1.128 152 S CA -0.571 57.512 58.200 -0.195 0.000 0.931 152 S CB 2.794 65.961 63.200 -0.055 0.000 1.177 152 S HN 0.016 nan 8.310 nan 0.000 0.530 153 S N -0.191 115.480 115.700 -0.048 0.000 2.745 153 S HA 0.621 5.091 4.470 0.000 0.000 0.292 153 S C -0.459 174.171 174.600 0.049 0.000 1.133 153 S CA -0.641 57.556 58.200 -0.005 0.000 0.998 153 S CB 0.773 63.973 63.200 0.000 0.000 1.087 153 S HN 0.658 nan 8.310 nan 0.000 0.551 154 L N 1.967 123.203 121.223 0.020 0.000 2.436 154 L HA 0.388 4.728 4.340 0.000 0.000 0.265 154 L C -0.391 176.556 176.870 0.128 0.000 1.168 154 L CA -0.408 54.460 54.840 0.047 0.000 0.815 154 L CB 0.263 42.268 42.059 -0.089 0.000 1.109 154 L HN 0.553 nan 8.230 nan 0.000 0.462 155 L N 3.903 125.240 121.223 0.191 0.000 2.660 155 L HA 0.165 4.505 4.340 0.000 0.000 0.272 155 L C -0.112 176.878 176.870 0.199 0.000 1.194 155 L CA 0.676 55.660 54.840 0.240 0.000 0.945 155 L CB -0.406 41.821 42.059 0.280 0.000 1.212 155 L HN 0.771 nan 8.230 nan 0.000 0.490 156 S N 5.999 121.815 115.700 0.195 0.000 2.501 156 S HA 0.668 5.138 4.470 0.000 0.000 0.301 156 S C -0.300 174.414 174.600 0.189 0.000 1.096 156 S CA -1.053 57.247 58.200 0.167 0.000 1.063 156 S CB 1.679 64.969 63.200 0.150 0.000 1.042 156 S HN 0.466 nan 8.310 nan 0.000 0.494 157 I N 3.087 123.760 120.570 0.171 0.000 2.315 157 I HA 0.277 4.447 4.170 0.000 0.000 0.291 157 I C 0.247 176.448 176.117 0.139 0.000 1.006 157 I CA -0.218 61.163 61.300 0.134 0.000 1.265 157 I CB 1.147 39.179 38.000 0.052 0.000 1.387 157 I HN 0.770 nan 8.210 nan 0.000 0.475 158 D N 4.366 124.851 120.400 0.141 0.000 2.429 158 D HA 0.046 4.686 4.640 0.000 0.000 0.242 158 D C 0.726 177.119 176.300 0.154 0.000 1.076 158 D CA 0.979 55.075 54.000 0.161 0.000 0.955 158 D CB 0.322 41.221 40.800 0.164 0.000 1.076 158 D HN 0.503 nan 8.370 nan 0.000 0.448 159 N N 0.654 119.435 118.700 0.134 0.000 2.384 159 N HA 0.050 4.790 4.740 0.000 0.000 0.301 159 N C -0.062 175.515 175.510 0.112 0.000 1.133 159 N CA -0.262 52.877 53.050 0.148 0.000 0.853 159 N CB 1.620 40.189 38.487 0.136 0.000 1.241 159 N HN -0.106 nan 8.380 nan 0.000 0.502 160 E N 0.716 121.010 120.200 0.156 0.000 2.520 160 E HA -0.140 4.210 4.350 0.000 0.000 0.201 160 E C 0.234 176.885 176.600 0.084 0.000 1.122 160 E CA 0.615 57.083 56.400 0.114 0.000 0.896 160 E CB 0.257 30.039 29.700 0.137 0.000 0.891 160 E HN 0.641 nan 8.360 nan 0.000 0.533 161 E N 0.523 120.781 120.200 0.096 0.000 2.421 161 E HA -0.045 4.305 4.350 0.000 0.000 0.209 161 E C 1.793 178.466 176.600 0.122 0.000 0.871 161 E CA -0.103 56.359 56.400 0.104 0.000 1.064 161 E CB 0.383 30.149 29.700 0.110 0.000 1.075 161 E HN 0.131 nan 8.360 nan 0.000 0.513 162 E N 0.670 120.943 120.200 0.122 0.000 2.153 162 E HA -0.214 4.136 4.350 0.000 0.000 0.194 162 E C 1.982 178.622 176.600 0.067 0.000 0.988 162 E CA 0.946 57.390 56.400 0.074 0.000 0.811 162 E CB 0.041 29.819 29.700 0.130 0.000 0.746 162 E HN 0.279 nan 8.360 nan 0.000 0.466 163 M N 0.382 120.012 119.600 0.051 0.000 2.175 163 M HA -0.175 4.305 4.480 0.000 0.000 0.264 163 M C 2.248 178.543 176.300 -0.007 0.000 1.063 163 M CA 1.564 56.871 55.300 0.012 0.000 1.119 163 M CB 0.030 32.631 32.600 0.002 0.000 1.377 163 M HN -0.083 nan 8.290 nan 0.000 0.415 164 K N 0.300 120.713 120.400 0.022 0.000 2.025 164 K HA -0.202 4.118 4.320 0.000 0.000 0.207 164 K C 1.645 178.239 176.600 -0.010 0.000 1.049 164 K CA 1.797 58.090 56.287 0.010 0.000 0.933 164 K CB -0.786 31.737 32.500 0.039 0.000 0.714 164 K HN 0.313 nan 8.250 nan 0.000 0.438 165 F N 0.741 120.604 119.950 -0.146 0.000 2.065 165 F HA -0.202 4.325 4.527 0.000 0.000 0.298 165 F C 1.680 177.319 175.800 -0.269 0.000 1.112 165 F CA 1.463 59.321 58.000 -0.237 0.000 1.212 165 F CB -0.622 38.088 39.000 -0.483 0.000 0.975 165 F HN 0.115 nan 8.300 nan 0.000 0.476 166 L N 0.782 121.748 121.223 -0.428 0.000 2.362 166 L HA -0.109 4.231 4.340 0.000 0.000 0.219 166 L C 2.594 179.218 176.870 -0.409 0.000 1.134 166 L CA 1.878 56.373 54.840 -0.575 0.000 0.807 166 L CB -1.291 40.631 42.059 -0.228 0.000 0.927 166 L HN 0.502 nan 8.230 nan 0.000 0.447 167 S N -2.114 113.417 115.700 -0.281 0.000 2.478 167 S HA 0.046 4.516 4.470 0.000 0.000 0.222 167 S C 1.784 176.252 174.600 -0.220 0.000 1.008 167 S CA 0.376 58.456 58.200 -0.201 0.000 0.928 167 S CB -0.388 62.736 63.200 -0.127 0.000 0.781 167 S HN 0.432 nan 8.310 nan 0.000 0.518 168 I N 0.838 121.241 120.570 -0.278 0.000 3.578 168 I HA 0.086 4.256 4.170 0.000 0.000 0.295 168 I C 1.411 177.340 176.117 -0.314 0.000 1.280 168 I CA 0.184 61.341 61.300 -0.239 0.000 1.347 168 I CB -0.104 37.790 38.000 -0.177 0.000 1.051 168 I HN 0.267 nan 8.210 nan 0.000 0.460 169 I N -0.441 119.846 120.570 -0.473 0.000 2.522 169 I HA 0.075 4.245 4.170 0.000 0.000 0.240 169 I C 0.579 176.499 176.117 -0.329 0.000 1.078 169 I CA 1.059 62.066 61.300 -0.488 0.000 1.422 169 I CB -0.363 37.157 38.000 -0.800 0.000 1.188 169 I HN -0.025 nan 8.210 nan 0.000 0.442 170 S N 1.165 116.703 115.700 -0.270 0.000 2.626 170 S HA 0.324 4.794 4.470 0.000 0.000 0.275 170 S C -2.021 172.549 174.600 -0.051 0.000 1.175 170 S CA -0.535 57.605 58.200 -0.100 0.000 0.982 170 S CB 2.654 65.862 63.200 0.014 0.000 1.093 170 S HN 0.013 nan 8.310 nan 0.000 0.472 171 P HA 0.075 nan 4.420 nan 0.000 0.222 171 P C 0.035 177.256 177.300 -0.132 0.000 1.157 171 P CA 0.284 63.314 63.100 -0.117 0.000 0.816 171 P CB 0.075 31.709 31.700 -0.109 0.000 0.813 172 S N -0.764 114.838 115.700 -0.164 0.000 2.451 172 S HA 0.654 5.124 4.470 0.000 0.000 0.301 172 S C -0.219 174.189 174.600 -0.319 0.000 1.116 172 S CA -0.650 57.418 58.200 -0.221 0.000 1.093 172 S CB 1.638 64.704 63.200 -0.223 0.000 1.017 172 S HN 0.081 nan 8.310 nan 0.000 0.482 173 S N 1.388 116.899 115.700 -0.315 0.000 2.542 173 S HA 0.465 4.935 4.470 0.000 0.000 0.276 173 S C -1.788 172.719 174.600 -0.154 0.000 1.148 173 S CA -0.892 57.103 58.200 -0.341 0.000 0.886 173 S CB 0.466 63.407 63.200 -0.433 0.000 1.109 173 S HN 0.745 nan 8.310 nan 0.000 0.458 174 W N 4.602 125.908 121.300 0.010 0.000 2.210 174 W HA 0.437 5.097 4.660 0.000 0.000 0.330 174 W C 0.574 177.177 176.519 0.140 0.000 1.334 174 W CA -0.556 56.877 57.345 0.146 0.000 1.227 174 W CB 0.408 29.966 29.460 0.163 0.000 1.178 174 W HN 0.591 nan 8.180 nan 0.000 0.560 175 I N 0.498 121.366 120.570 0.498 0.000 2.562 175 I HA 0.670 4.840 4.170 0.000 0.000 0.301 175 I C 0.880 177.258 176.117 0.436 0.000 1.003 175 I CA -1.296 60.203 61.300 0.331 0.000 1.127 175 I CB 1.713 39.813 38.000 0.167 0.000 1.304 175 I HN 0.537 nan 8.210 nan 0.000 0.446 176 G N 4.618 113.596 108.800 0.295 0.000 2.991 176 G HA2 0.393 4.353 3.960 0.000 0.000 0.262 176 G HA3 0.393 4.353 3.960 0.000 0.000 0.262 176 G C -0.245 174.808 174.900 0.256 0.000 0.765 176 G CA -0.006 45.307 45.100 0.354 0.000 2.051 176 G HN 0.396 nan 8.290 nan 0.000 0.602 177 V N 1.937 122.031 119.914 0.299 0.000 2.612 177 V HA 0.646 4.766 4.120 0.000 0.000 0.301 177 V C -0.724 175.557 176.094 0.311 0.000 1.059 177 V CA -0.840 61.501 62.300 0.070 0.000 0.886 177 V CB 1.151 32.747 31.823 -0.379 0.000 1.007 177 V HN 0.516 nan 8.190 nan 0.000 0.426 178 F N 3.026 123.017 119.950 0.069 0.000 2.626 178 F HA 0.842 5.369 4.527 0.000 0.000 0.311 178 F C -0.544 175.068 175.800 -0.314 0.000 1.088 178 F CA -1.173 56.725 58.000 -0.170 0.000 0.949 178 F CB 1.554 40.204 39.000 -0.583 0.000 1.322 178 F HN 0.270 nan 8.300 nan 0.000 0.461 179 R N 1.300 121.478 120.500 -0.536 0.000 2.607 179 R HA 0.451 4.791 4.340 0.000 0.000 0.261 179 R C 0.118 176.341 176.300 -0.128 0.000 1.051 179 R CA -0.843 54.902 56.100 -0.592 0.000 1.110 179 R CB 1.018 30.772 30.300 -0.909 0.000 1.158 179 R HN 0.753 nan 8.270 nan 0.000 0.543 180 N N 0.087 118.755 118.700 -0.053 0.000 2.335 180 N HA -0.050 4.690 4.740 0.000 0.000 0.197 180 N C 0.741 176.299 175.510 0.079 0.000 1.045 180 N CA 0.755 53.845 53.050 0.066 0.000 0.928 180 N CB -0.310 38.175 38.487 -0.002 0.000 1.118 180 N HN 0.522 nan 8.380 nan 0.000 0.471 181 S N -0.116 115.740 115.700 0.260 0.000 2.713 181 S HA 0.288 4.758 4.470 0.000 0.000 0.277 181 S C 1.339 175.865 174.600 -0.123 0.000 1.168 181 S CA -0.475 57.740 58.200 0.026 0.000 0.994 181 S CB 1.448 64.621 63.200 -0.045 0.000 1.054 181 S HN 0.162 nan 8.310 nan 0.000 0.555 182 S N 0.121 115.750 115.700 -0.118 0.000 2.374 182 S HA -0.137 4.333 4.470 0.000 0.000 0.227 182 S C 0.580 175.111 174.600 -0.115 0.000 1.037 182 S CA 1.686 59.831 58.200 -0.092 0.000 1.024 182 S CB -0.664 62.519 63.200 -0.027 0.000 0.861 182 S HN 0.853 nan 8.310 nan 0.000 0.456 183 H N 1.087 119.960 119.070 -0.329 0.000 2.680 183 H HA 0.513 5.069 4.556 0.000 0.000 0.260 183 H C -0.447 174.506 175.328 -0.625 0.000 1.328 183 H CA -0.287 55.556 56.048 -0.343 0.000 1.269 183 H CB -0.170 29.448 29.762 -0.241 0.000 1.446 183 H HN 0.352 nan 8.280 nan 0.000 0.527 184 H N 1.405 120.309 119.070 -0.276 0.000 2.990 184 H HA 0.313 4.869 4.556 0.000 0.000 0.336 184 H C -2.375 172.765 175.328 -0.312 0.000 1.306 184 H CA -2.191 53.704 56.048 -0.255 0.000 1.118 184 H CB 1.689 31.328 29.762 -0.206 0.000 1.856 184 H HN 0.429 nan 8.280 nan 0.000 0.538 185 P HA 0.008 nan 4.420 nan 0.000 0.277 185 P C -0.961 176.281 177.300 -0.096 0.000 1.240 185 P CA -0.389 62.686 63.100 -0.042 0.000 0.798 185 P CB 0.893 32.598 31.700 0.008 0.000 0.979 186 W N 1.268 122.559 121.300 -0.016 0.000 2.266 186 W HA 0.343 5.003 4.660 0.000 0.000 0.317 186 W C -0.214 176.278 176.519 -0.045 0.000 1.310 186 W CA 0.227 57.556 57.345 -0.026 0.000 1.207 186 W CB 0.572 30.087 29.460 0.091 0.000 1.199 186 W HN 0.026 nan 8.180 nan 0.000 0.544 187 V N 2.841 122.727 119.914 -0.047 0.000 2.735 187 V HA 0.448 4.568 4.120 0.000 0.000 0.310 187 V C 0.479 176.448 176.094 -0.209 0.000 1.061 187 V CA -1.149 61.057 62.300 -0.157 0.000 0.913 187 V CB 1.419 33.025 31.823 -0.363 0.000 1.005 187 V HN 0.619 nan 8.190 nan 0.000 0.428 188 T N 1.018 115.542 114.554 -0.049 0.000 2.753 188 T HA 0.207 4.557 4.350 0.000 0.000 0.309 188 T C 1.234 175.965 174.700 0.051 0.000 1.043 188 T CA -0.356 61.745 62.100 0.001 0.000 0.964 188 T CB 0.332 69.257 68.868 0.096 0.000 1.206 188 T HN 0.348 nan 8.240 nan 0.000 0.528 189 M N 0.876 120.568 119.600 0.154 0.000 2.132 189 M HA -0.012 4.468 4.480 0.000 0.000 0.263 189 M C 2.218 178.598 176.300 0.134 0.000 1.065 189 M CA 1.179 56.605 55.300 0.209 0.000 1.122 189 M CB -2.080 30.625 32.600 0.176 0.000 1.365 189 M HN 0.618 nan 8.290 nan 0.000 0.411 190 N N 0.261 119.020 118.700 0.098 0.000 2.258 190 N HA -0.136 4.604 4.740 0.000 0.000 0.187 190 N C 1.234 176.778 175.510 0.056 0.000 1.012 190 N CA 1.632 54.726 53.050 0.074 0.000 0.870 190 N CB -0.054 38.477 38.487 0.074 0.000 0.977 190 N HN 0.629 nan 8.380 nan 0.000 0.434 191 G N 0.169 108.992 108.800 0.038 0.000 2.141 191 G HA2 -0.241 3.719 3.960 0.000 0.000 0.231 191 G HA3 -0.241 3.719 3.960 0.000 0.000 0.231 191 G C -0.051 174.852 174.900 0.005 0.000 0.984 191 G CA -0.185 44.916 45.100 0.001 0.000 0.660 191 G HN 0.199 nan 8.290 nan 0.000 0.525 192 L N 0.924 122.169 121.223 0.037 0.000 2.375 192 L HA 0.674 5.014 4.340 0.000 0.000 0.271 192 L C 1.255 178.176 176.870 0.086 0.000 1.107 192 L CA -0.372 54.504 54.840 0.061 0.000 0.806 192 L CB 1.396 43.507 42.059 0.086 0.000 1.146 192 L HN 0.315 nan 8.230 nan 0.000 0.447 193 A N 3.631 126.501 122.820 0.083 0.000 2.484 193 A HA 0.094 4.414 4.320 0.000 0.000 0.268 193 A C -0.404 177.294 177.584 0.190 0.000 1.114 193 A CA -0.107 51.997 52.037 0.112 0.000 0.780 193 A CB -0.447 18.594 19.000 0.068 0.000 1.061 193 A HN 0.579 nan 8.150 nan 0.000 0.505 194 F N 2.316 122.312 119.950 0.077 0.000 2.529 194 F HA 0.232 4.759 4.527 0.000 0.000 0.365 194 F C 0.873 176.725 175.800 0.086 0.000 1.102 194 F CA 0.326 58.388 58.000 0.104 0.000 1.271 194 F CB 0.654 39.739 39.000 0.141 0.000 1.120 194 F HN 0.552 nan 8.300 nan 0.000 0.579 195 K N 4.758 124.852 120.400 -0.510 0.000 3.082 195 K HA 0.258 4.578 4.320 0.000 0.000 0.203 195 K C -1.604 174.520 176.600 -0.792 0.000 1.177 195 K CA -0.272 55.733 56.287 -0.470 0.000 1.041 195 K CB 0.339 32.690 32.500 -0.249 0.000 1.312 195 K HN 0.622 nan 8.250 nan 0.000 0.526 196 H N -0.739 117.725 119.070 -1.011 0.000 3.046 196 H HA 0.150 4.706 4.556 0.000 0.000 0.363 196 H C -1.077 174.031 175.328 -0.368 0.000 1.203 196 H CA -0.782 54.890 56.048 -0.626 0.000 1.169 196 H CB 1.459 30.863 29.762 -0.598 0.000 1.851 196 H HN 0.110 nan 8.280 nan 0.000 0.546 197 E N 2.354 122.503 120.200 -0.085 0.000 2.376 197 E HA 0.133 4.483 4.350 0.000 0.000 0.266 197 E C -0.587 175.977 176.600 -0.060 0.000 1.009 197 E CA 0.126 56.484 56.400 -0.070 0.000 0.902 197 E CB 0.812 30.482 29.700 -0.049 0.000 0.972 197 E HN 0.215 nan 8.360 nan 0.000 0.439 198 I N 3.818 124.298 120.570 -0.151 0.000 2.534 198 I HA 0.253 4.423 4.170 0.000 0.000 0.288 198 I C -0.775 175.168 176.117 -0.291 0.000 1.077 198 I CA -0.573 60.558 61.300 -0.283 0.000 1.051 198 I CB 1.332 39.005 38.000 -0.545 0.000 1.234 198 I HN 0.486 nan 8.210 nan 0.000 0.425 205 E N 0.574 120.797 120.200 0.038 0.000 2.419 205 E HA 0.348 4.698 4.350 0.000 0.000 0.190 205 E C -0.818 175.804 176.600 0.037 0.000 1.040 205 E CA -0.223 56.192 56.400 0.025 0.000 0.900 205 E CB -0.081 29.632 29.700 0.021 0.000 1.054 205 E HN 0.619 nan 8.360 nan 0.000 0.462 206 L N 0.716 121.981 121.223 0.070 0.000 2.292 206 L HA 0.361 4.701 4.340 0.000 0.000 0.284 206 L C 0.900 177.828 176.870 0.097 0.000 1.065 206 L CA -0.387 54.522 54.840 0.114 0.000 0.806 206 L CB 0.918 43.078 42.059 0.168 0.000 1.175 206 L HN -0.049 nan 8.230 nan 0.000 0.431 207 N N 0.528 119.262 118.700 0.056 0.000 2.104 207 N HA 0.156 4.896 4.740 0.000 0.000 0.227 207 N C -0.582 174.887 175.510 -0.068 0.000 1.321 207 N CA 0.009 52.994 53.050 -0.110 0.000 0.877 207 N CB 0.988 39.373 38.487 -0.170 0.000 1.117 207 N HN 0.500 nan 8.380 nan 0.000 0.486 208 c N 1.650 120.279 118.600 0.047 0.000 2.391 208 c HA 0.841 5.411 4.570 0.000 0.000 0.339 208 c C 0.793 175.159 174.090 0.461 0.000 1.205 208 c CA -0.978 55.368 56.329 0.028 0.000 1.937 208 c CB 1.001 43.139 42.510 -0.621 0.000 2.341 208 c HN 0.301 nan 8.230 nan 0.000 0.516 209 A N 1.787 124.886 122.820 0.465 0.000 2.279 209 A HA 0.871 5.191 4.320 0.000 0.000 0.303 209 A C -0.186 177.604 177.584 0.345 0.000 1.108 209 A CA -0.314 51.894 52.037 0.285 0.000 0.830 209 A CB 0.608 19.638 19.000 0.051 0.000 1.106 209 A HN 1.601 nan 8.150 nan 0.000 0.493 210 V N -0.558 119.423 119.914 0.113 0.000 3.040 210 V HA 0.768 4.888 4.120 0.000 0.000 0.312 210 V C -0.667 175.405 176.094 -0.037 0.000 1.115 210 V CA -1.014 61.284 62.300 -0.003 0.000 0.998 210 V CB 1.433 33.103 31.823 -0.254 0.000 1.042 210 V HN 1.108 nan 8.190 nan 0.000 0.433 211 L N 2.528 123.719 121.223 -0.054 0.000 2.290 211 L HA 0.657 4.997 4.340 0.000 0.000 0.284 211 L C -0.212 176.597 176.870 -0.101 0.000 1.078 211 L CA 0.616 55.421 54.840 -0.058 0.000 0.815 211 L CB 0.672 42.706 42.059 -0.041 0.000 1.162 211 L HN 0.920 nan 8.230 nan 0.000 0.435 212 Q N 4.371 124.120 119.800 -0.084 0.000 2.309 212 Q HA 0.416 4.756 4.340 0.000 0.000 0.254 212 Q C -0.669 175.289 176.000 -0.070 0.000 0.938 212 Q CA -0.679 55.070 55.803 -0.091 0.000 0.789 212 Q CB 2.276 30.957 28.738 -0.095 0.000 1.313 212 Q HN 0.742 nan 8.270 nan 0.000 0.438 213 V N 0.378 120.248 119.914 -0.074 0.000 5.827 213 V HA -0.306 3.814 4.120 0.000 0.000 0.194 213 V C 0.326 176.391 176.094 -0.047 0.000 0.697 213 V CA 1.004 63.266 62.300 -0.062 0.000 0.531 213 V CB -1.638 30.151 31.823 -0.056 0.000 0.266 213 V HN 1.171 nan 8.190 nan 0.000 0.447 214 N N 0.298 118.970 118.700 -0.046 0.000 2.747 214 N HA -0.209 4.531 4.740 0.000 0.000 0.249 214 N C 0.045 175.544 175.510 -0.019 0.000 1.107 214 N CA 1.711 54.743 53.050 -0.029 0.000 0.707 214 N CB -0.288 38.186 38.487 -0.023 0.000 1.054 214 N HN 0.968 nan 8.380 nan 0.000 0.555 215 R N -0.483 120.002 120.500 -0.025 0.000 2.739 215 R HA 0.490 4.830 4.340 0.000 0.000 0.271 215 R C -0.394 175.891 176.300 -0.024 0.000 1.010 215 R CA -0.679 55.410 56.100 -0.019 0.000 0.897 215 R CB 1.012 31.298 30.300 -0.023 0.000 1.236 215 R HN 0.085 nan 8.270 nan 0.000 0.466 216 L N 1.515 122.726 121.223 -0.019 0.000 2.295 216 L HA 0.551 4.891 4.340 0.000 0.000 0.285 216 L C 0.193 177.019 176.870 -0.074 0.000 1.035 216 L CA -0.468 54.353 54.840 -0.031 0.000 0.806 216 L CB 1.486 43.553 42.059 0.013 0.000 1.214 216 L HN 0.327 nan 8.230 nan 0.000 0.426 217 K N 0.929 121.283 120.400 -0.077 0.000 2.395 217 K HA 0.467 4.787 4.320 0.000 0.000 0.247 217 K C -1.007 175.561 176.600 -0.053 0.000 0.973 217 K CA -0.562 55.683 56.287 -0.069 0.000 0.828 217 K CB 2.361 34.832 32.500 -0.048 0.000 1.272 217 K HN 0.469 nan 8.250 nan 0.000 0.439 218 S N 0.783 116.483 115.700 0.001 0.000 2.480 218 S HA 0.705 5.175 4.470 0.000 0.000 0.286 218 S C -1.183 173.510 174.600 0.155 0.000 1.180 218 S CA -0.438 57.843 58.200 0.135 0.000 1.075 218 S CB 0.861 64.195 63.200 0.223 0.000 0.996 218 S HN 0.602 nan 8.310 nan 0.000 0.487 219 A N 3.663 126.625 122.820 0.237 0.000 2.515 219 A HA 0.641 4.961 4.320 0.000 0.000 0.296 219 A C -0.749 177.012 177.584 0.294 0.000 1.094 219 A CA -0.815 51.352 52.037 0.216 0.000 0.718 219 A CB 1.194 20.270 19.000 0.127 0.000 1.307 219 A HN 0.760 nan 8.150 nan 0.000 0.408 220 Q N 0.486 120.430 119.800 0.240 0.000 2.262 220 Q HA 0.177 4.517 4.340 0.000 0.000 0.272 220 Q C 0.424 176.617 176.000 0.322 0.000 1.076 220 Q CA 0.190 56.120 55.803 0.212 0.000 0.905 220 Q CB 0.162 28.990 28.738 0.150 0.000 1.182 220 Q HN 0.681 nan 8.270 nan 0.000 0.390 221 c N 3.149 121.845 118.600 0.160 0.000 2.443 221 c HA -0.009 4.561 4.570 0.000 0.000 0.290 221 c C 1.773 175.896 174.090 0.054 0.000 1.476 221 c CA 0.838 57.168 56.329 0.001 0.000 1.772 221 c CB -1.159 41.233 42.510 -0.196 0.000 1.714 221 c HN 0.987 nan 8.230 nan 0.000 0.562 222 G N -0.350 108.532 108.800 0.137 0.000 2.986 222 G HA2 0.078 4.038 3.960 0.000 0.000 0.213 222 G HA3 0.078 4.038 3.960 0.000 0.000 0.213 222 G C 0.557 175.581 174.900 0.206 0.000 1.156 222 G CA 0.110 45.287 45.100 0.128 0.000 0.763 222 G HN 0.482 nan 8.290 nan 0.000 0.547 223 S N 0.827 116.717 115.700 0.316 0.000 2.549 223 S HA 0.247 4.717 4.470 0.000 0.000 0.286 223 S C 0.557 175.382 174.600 0.375 0.000 1.314 223 S CA -0.105 58.271 58.200 0.293 0.000 1.062 223 S CB 1.073 64.421 63.200 0.247 0.000 0.865 223 S HN 0.173 nan 8.310 nan 0.000 0.498 224 S N 3.588 119.422 115.700 0.223 0.000 2.681 224 S HA 0.327 4.797 4.470 0.000 0.000 0.313 224 S C 0.181 174.878 174.600 0.161 0.000 1.137 224 S CA -0.383 57.948 58.200 0.219 0.000 1.045 224 S CB -0.550 62.731 63.200 0.134 0.000 1.208 224 S HN 0.463 nan 8.310 nan 0.000 0.523 225 I N 2.136 122.845 120.570 0.232 0.000 3.217 225 I HA 0.501 4.671 4.170 0.000 0.000 0.308 225 I C -0.270 175.870 176.117 0.038 0.000 1.091 225 I CA -1.319 59.939 61.300 -0.069 0.000 1.013 225 I CB 0.938 38.543 38.000 -0.659 0.000 1.250 225 I HN 0.245 nan 8.210 nan 0.000 0.496 226 I N 2.057 122.546 120.570 -0.135 0.000 2.396 226 I HA 0.185 4.355 4.170 0.000 0.000 0.292 226 I C -0.598 175.462 176.117 -0.095 0.000 0.999 226 I CA -0.407 60.823 61.300 -0.117 0.000 1.310 226 I CB 0.526 38.376 38.000 -0.251 0.000 1.404 226 I HN 0.411 nan 8.210 nan 0.000 0.496 227 Y N 3.982 124.255 120.300 -0.044 0.000 2.377 227 Y HA 0.673 5.223 4.550 0.000 0.000 0.339 227 Y C -0.732 175.170 175.900 0.003 0.000 1.011 227 Y CA -0.916 57.193 58.100 0.015 0.000 1.093 227 Y CB 1.042 39.583 38.460 0.135 0.000 1.201 227 Y HN 0.421 nan 8.280 nan 0.000 0.455 228 H N 2.445 121.585 119.070 0.118 0.000 2.524 228 H HA 0.559 5.115 4.556 0.000 0.000 0.353 228 H C -0.817 174.636 175.328 0.207 0.000 1.136 228 H CA -1.648 54.427 56.048 0.044 0.000 1.193 228 H CB 1.757 31.512 29.762 -0.011 0.000 1.558 228 H HN 0.941 nan 8.280 nan 0.000 0.515 229 c N 2.069 120.869 118.600 0.333 0.000 2.397 229 c HA 0.583 5.153 4.570 0.000 0.000 0.343 229 c C 0.432 174.688 174.090 0.277 0.000 1.188 229 c CA -0.640 55.861 56.329 0.288 0.000 1.992 229 c CB 1.081 43.764 42.510 0.288 0.000 2.358 229 c HN 0.676 nan 8.230 nan 0.000 0.518 230 K N 0.390 120.943 120.400 0.255 0.000 2.469 230 K HA 0.568 4.888 4.320 0.000 0.000 0.254 230 K C -1.201 175.483 176.600 0.141 0.000 0.939 230 K CA -0.447 55.938 56.287 0.162 0.000 0.812 230 K CB 1.601 34.161 32.500 0.100 0.000 1.301 230 K HN 0.875 nan 8.250 nan 0.000 0.433 231 H N 0.490 119.590 119.070 0.051 0.000 3.315 231 H HA 0.487 5.043 4.556 0.000 0.000 0.280 231 H C -0.771 174.561 175.328 0.007 0.000 1.664 231 H CA -0.381 55.703 56.048 0.060 0.000 1.531 231 H CB 1.249 31.063 29.762 0.087 0.000 1.673 231 H HN 0.275 nan 8.280 nan 0.000 0.857 232 K N 0.000 120.521 120.400 0.202 0.000 2.780 232 K HA 0.000 4.320 4.320 0.000 0.000 0.191 232 K CA 0.000 56.346 56.287 0.098 0.000 0.838 232 K CB 0.000 32.547 32.500 0.078 0.000 1.064 232 K HN 0.000 nan 8.250 nan 0.000 0.543