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 3d08_1_A DATA FIRST_RESID 97 DATA SEQUENCE VPSQKTYQGS YGFRLGFLHS XXXXXVTCTY SPALNKMFCQ LAKTCPVQLW DATA SEQUENCE VDSTPPPGTR VRAMAIYKQS QRMTEVVRRC PHHERCXXXX GLAPPQHLIR DATA SEQUENCE VEGNLRVEYL DDRNTFRHSV VVPYEPPEVG SDCTTIHYNY MCNSSCMGGM DATA SEQUENCE NRSPILTIIT LEDSSGNLLG RNSFEVRVCA CPGRDRRTEE E 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 97 V HA 0.000 nan 4.120 nan 0.000 0.244 97 V C 0.000 176.097 176.094 0.006 0.000 1.182 97 V CA 0.000 62.307 62.300 0.012 0.000 1.235 97 V CB 0.000 31.831 31.823 0.014 0.000 1.184 98 P HA 0.389 nan 4.420 nan 0.000 0.269 98 P C -0.163 177.139 177.300 0.002 0.000 1.209 98 P CA 0.020 63.120 63.100 -0.001 0.000 0.776 98 P CB 0.431 32.125 31.700 -0.009 0.000 0.876 99 S N 1.312 117.015 115.700 0.005 0.000 2.564 99 S HA 0.070 4.212 4.470 -0.547 0.000 0.278 99 S C 0.892 175.504 174.600 0.020 0.000 1.333 99 S CA -0.412 57.794 58.200 0.010 0.000 1.048 99 S CB 0.480 63.684 63.200 0.007 0.000 0.900 99 S HN 0.636 nan 8.310 nan 0.000 0.505 100 Q N 0.470 120.285 119.800 0.024 0.000 2.164 100 Q HA 0.298 4.309 4.340 -0.547 0.000 0.226 100 Q C -0.091 175.942 176.000 0.054 0.000 0.813 100 Q CA -0.474 55.349 55.803 0.033 0.000 0.978 100 Q CB 0.029 28.777 28.738 0.016 0.000 1.149 100 Q HN 0.346 nan 8.270 nan 0.000 0.489 101 K N 2.516 122.948 120.400 0.053 0.000 2.447 101 K HA 0.083 4.075 4.320 -0.547 0.000 0.281 101 K C -0.661 176.007 176.600 0.114 0.000 1.031 101 K CA 0.338 56.665 56.287 0.067 0.000 1.019 101 K CB 0.644 33.171 32.500 0.045 0.000 0.918 101 K HN 0.030 nan 8.250 nan 0.000 0.476 102 T N 4.937 119.562 114.554 0.117 0.000 2.908 102 T HA -0.012 4.010 4.350 -0.547 0.000 0.301 102 T C -0.959 173.876 174.700 0.226 0.000 1.019 102 T CA 0.531 62.718 62.100 0.146 0.000 1.152 102 T CB -0.095 68.833 68.868 0.100 0.000 0.966 102 T HN 0.473 nan 8.240 nan 0.000 0.540 103 Y N 2.559 122.914 120.300 0.092 0.000 2.400 103 Y HA 0.263 4.485 4.550 -0.547 0.000 0.335 103 Y C 0.798 176.785 175.900 0.144 0.000 1.066 103 Y CA -0.956 57.203 58.100 0.099 0.000 1.285 103 Y CB 0.696 39.215 38.460 0.098 0.000 1.103 103 Y HN 0.673 nan 8.280 nan 0.000 0.490 104 Q N 3.951 123.684 119.800 -0.111 0.000 2.172 104 Q HA 0.175 4.187 4.340 -0.547 0.000 0.200 104 Q C 1.233 177.048 176.000 -0.307 0.000 0.964 104 Q CA 0.973 56.708 55.803 -0.113 0.000 0.855 104 Q CB 0.114 28.820 28.738 -0.053 0.000 0.918 104 Q HN 1.030 nan 8.270 nan 0.000 0.444 105 G N 0.691 109.029 108.800 -0.770 0.000 2.697 105 G HA2 -0.361 3.270 3.960 -0.547 0.000 0.240 105 G HA3 -0.361 3.270 3.960 -0.547 0.000 0.240 105 G C 0.631 175.314 174.900 -0.362 0.000 1.346 105 G CA 0.283 44.860 45.100 -0.872 0.000 0.887 105 G HN 0.413 nan 8.290 nan 0.000 0.569 106 S N -1.581 113.907 115.700 -0.353 0.000 2.447 106 S HA -0.027 4.115 4.470 -0.547 0.000 0.233 106 S C 1.726 176.015 174.600 -0.519 0.000 1.006 106 S CA 2.119 60.053 58.200 -0.442 0.000 0.957 106 S CB -0.204 62.647 63.200 -0.583 0.000 0.773 106 S HN 0.722 nan 8.310 nan 0.000 0.507 107 Y N 1.711 121.962 120.300 -0.081 0.000 2.457 107 Y HA 0.430 4.651 4.550 -0.548 0.000 0.263 107 Y C 1.666 177.569 175.900 0.005 0.000 1.164 107 Y CA -0.247 57.822 58.100 -0.051 0.000 1.274 107 Y CB -0.173 38.225 38.460 -0.103 0.000 1.097 107 Y HN 0.366 nan 8.280 nan 0.000 0.523 108 G N 1.469 110.316 108.800 0.077 0.000 2.333 108 G HA2 -0.350 3.282 3.960 -0.547 0.000 0.296 108 G HA3 -0.350 3.282 3.960 -0.547 0.000 0.296 108 G C -0.291 174.715 174.900 0.176 0.000 1.059 108 G CA -0.172 44.978 45.100 0.083 0.000 1.050 108 G HN 0.315 nan 8.290 nan 0.000 0.508 109 F N 2.712 122.674 119.950 0.019 0.000 2.467 109 F HA 0.683 4.881 4.527 -0.549 0.000 0.362 109 F C 0.730 176.571 175.800 0.069 0.000 1.090 109 F CA -1.279 56.754 58.000 0.055 0.000 1.202 109 F CB 0.578 39.596 39.000 0.029 0.000 1.113 109 F HN 0.588 nan 8.300 nan 0.000 0.541 110 R N 6.164 126.452 120.500 -0.353 0.000 2.795 110 R HA 0.620 4.632 4.340 -0.547 0.000 0.268 110 R C -2.162 173.904 176.300 -0.389 0.000 1.041 110 R CA -0.937 54.877 56.100 -0.475 0.000 0.927 110 R CB 1.116 31.299 30.300 -0.196 0.000 1.235 110 R HN 0.718 nan 8.270 nan 0.000 0.463 111 L N -0.004 121.035 121.223 -0.305 0.000 2.334 111 L HA 0.771 4.782 4.340 -0.547 0.000 0.272 111 L C 0.486 177.164 176.870 -0.319 0.000 1.020 111 L CA -0.856 53.819 54.840 -0.276 0.000 0.812 111 L CB 2.082 43.951 42.059 -0.315 0.000 1.264 111 L HN 0.952 nan 8.230 nan 0.000 0.439 112 G N 0.661 109.219 108.800 -0.404 0.000 2.658 112 G HA2 0.780 4.412 3.960 -0.547 0.000 0.292 112 G HA3 0.780 4.412 3.960 -0.547 0.000 0.292 112 G C -1.754 172.652 174.900 -0.823 0.000 1.320 112 G CA -0.358 44.524 45.100 -0.363 0.000 0.933 112 G HN 0.278 nan 8.290 nan 0.000 0.476 113 F N -0.762 119.114 119.950 -0.125 0.000 2.578 113 F HA 0.523 4.720 4.527 -0.549 0.000 0.311 113 F C -0.500 175.321 175.800 0.034 0.000 1.094 113 F CA -0.770 57.141 58.000 -0.147 0.000 0.923 113 F CB 2.662 41.393 39.000 -0.448 0.000 1.230 113 F HN 0.370 nan 8.300 nan 0.000 0.450 114 L N 3.864 125.220 121.223 0.222 0.000 2.276 114 L HA 0.375 4.387 4.340 -0.547 0.000 0.286 114 L C -0.075 176.924 176.870 0.214 0.000 1.024 114 L CA -0.307 54.654 54.840 0.203 0.000 0.826 114 L CB 0.360 42.508 42.059 0.149 0.000 1.211 114 L HN 0.608 nan 8.230 nan 0.000 0.422 115 H N 3.956 123.112 119.070 0.143 0.000 3.070 115 H HA 0.188 4.416 4.556 -0.547 0.000 0.313 115 H C -0.884 174.495 175.328 0.085 0.000 0.997 115 H CA 0.637 56.755 56.048 0.116 0.000 1.438 115 H CB 0.728 30.548 29.762 0.096 0.000 1.455 115 H HN 0.765 nan 8.280 nan 0.000 0.575 123 T N -1.555 112.962 114.554 -0.061 0.000 3.034 123 T HA 0.212 4.234 4.350 -0.547 0.000 0.248 123 T C 0.457 175.157 174.700 -0.001 0.000 1.040 123 T CA 0.576 62.664 62.100 -0.020 0.000 1.107 123 T CB 0.651 69.507 68.868 -0.020 0.000 0.932 123 T HN 0.841 nan 8.240 nan 0.000 0.474 124 C N 1.622 120.894 119.300 -0.046 0.000 2.832 124 C HA 0.728 4.859 4.460 -0.547 0.000 0.383 124 C C -0.725 174.257 174.990 -0.013 0.000 1.046 124 C CA -0.259 58.771 59.018 0.020 0.000 1.242 124 C CB 0.702 28.479 27.740 0.061 0.000 1.693 124 C HN 0.554 nan 8.230 nan 0.000 0.497 125 T N 3.854 118.474 114.554 0.110 0.000 2.906 125 T HA 0.700 4.722 4.350 -0.547 0.000 0.295 125 T C -1.839 173.027 174.700 0.278 0.000 1.061 125 T CA -0.219 61.999 62.100 0.196 0.000 1.000 125 T CB 1.545 70.523 68.868 0.185 0.000 1.103 125 T HN 0.777 nan 8.240 nan 0.000 0.486 126 Y N 2.277 122.638 120.300 0.102 0.000 2.425 126 Y HA 0.649 4.870 4.550 -0.548 0.000 0.344 126 Y C -0.443 175.466 175.900 0.016 0.000 0.969 126 Y CA -0.786 57.292 58.100 -0.037 0.000 1.052 126 Y CB 2.084 40.380 38.460 -0.273 0.000 1.215 126 Y HN 0.550 nan 8.280 nan 0.000 0.451 127 S N 8.058 123.362 115.700 -0.661 0.000 2.461 127 S HA 0.375 4.516 4.470 -0.547 0.000 0.322 127 S C -2.130 171.906 174.600 -0.940 0.000 1.063 127 S CA -1.752 56.127 58.200 -0.535 0.000 1.120 127 S CB 0.926 64.028 63.200 -0.163 0.000 0.968 127 S HN 0.650 nan 8.310 nan 0.000 0.467 128 P HA -0.080 nan 4.420 nan 0.000 0.215 128 P C 1.397 178.600 177.300 -0.162 0.000 1.153 128 P CA 1.347 64.291 63.100 -0.260 0.000 0.853 128 P CB 0.094 31.800 31.700 0.009 0.000 0.788 129 A N -0.831 121.906 122.820 -0.138 0.000 1.933 129 A HA -0.145 3.847 4.320 -0.547 0.000 0.218 129 A C 2.036 179.576 177.584 -0.074 0.000 1.175 129 A CA 1.529 53.520 52.037 -0.077 0.000 0.628 129 A CB -1.530 17.433 19.000 -0.061 0.000 0.814 129 A HN 0.171 nan 8.150 nan 0.000 0.444 130 L N -1.101 120.054 121.223 -0.114 0.000 2.585 130 L HA 0.128 4.139 4.340 -0.547 0.000 0.226 130 L C 0.893 177.707 176.870 -0.094 0.000 1.113 130 L CA 0.311 55.106 54.840 -0.075 0.000 0.876 130 L CB -0.389 41.658 42.059 -0.021 0.000 1.072 130 L HN 0.651 nan 8.230 nan 0.000 0.468 131 N N 1.837 120.440 118.700 -0.162 0.000 2.714 131 N HA -0.242 4.170 4.740 -0.547 0.000 0.253 131 N C -0.141 175.355 175.510 -0.023 0.000 1.024 131 N CA 0.450 53.476 53.050 -0.040 0.000 0.726 131 N CB -0.337 38.208 38.487 0.096 0.000 0.908 131 N HN 0.369 nan 8.380 nan 0.000 0.542 132 K N 1.300 121.539 120.400 -0.269 0.000 2.535 132 K HA 0.345 4.337 4.320 -0.547 0.000 0.250 132 K C -0.878 175.588 176.600 -0.224 0.000 0.948 132 K CA -0.757 55.409 56.287 -0.201 0.000 0.796 132 K CB 1.166 33.496 32.500 -0.284 0.000 1.216 132 K HN 0.191 nan 8.250 nan 0.000 0.432 133 M N 4.444 123.985 119.600 -0.099 0.000 2.233 133 M HA 0.463 4.615 4.480 -0.547 0.000 0.355 133 M C -1.816 174.342 176.300 -0.237 0.000 1.191 133 M CA 0.034 55.315 55.300 -0.032 0.000 1.101 133 M CB 0.513 33.125 32.600 0.019 0.000 1.592 133 M HN 0.469 nan 8.290 nan 0.000 0.461 134 F N 5.104 125.044 119.950 -0.018 0.000 2.467 134 F HA 0.661 4.862 4.527 -0.544 0.000 0.336 134 F C -0.076 175.715 175.800 -0.015 0.000 1.123 134 F CA -0.526 57.458 58.000 -0.027 0.000 0.964 134 F CB 1.338 40.323 39.000 -0.024 0.000 1.136 134 F HN 0.914 nan 8.300 nan 0.000 0.447 135 C N 0.903 120.269 119.300 0.110 0.000 3.241 135 C HA 0.705 4.837 4.460 -0.547 0.000 0.312 135 C C -0.961 174.073 174.990 0.073 0.000 1.350 135 C CA -1.044 58.026 59.018 0.086 0.000 1.415 135 C CB 1.483 29.271 27.740 0.079 0.000 1.770 135 C HN 0.827 nan 8.230 nan 0.000 0.466 136 Q N 0.697 120.542 119.800 0.075 0.000 2.227 136 Q HA 0.504 4.516 4.340 -0.547 0.000 0.245 136 Q C -0.418 175.630 176.000 0.080 0.000 0.926 136 Q CA -0.703 55.141 55.803 0.068 0.000 0.895 136 Q CB 1.520 30.290 28.738 0.054 0.000 1.230 136 Q HN 0.717 nan 8.270 nan 0.000 0.450 137 L N 2.094 123.356 121.223 0.064 0.000 2.667 137 L HA -0.051 3.961 4.340 -0.547 0.000 0.278 137 L C 0.536 177.441 176.870 0.058 0.000 1.217 137 L CA 1.767 56.638 54.840 0.051 0.000 0.935 137 L CB -0.255 41.813 42.059 0.016 0.000 1.193 137 L HN 0.904 nan 8.230 nan 0.000 0.493 138 A N 2.318 125.183 122.820 0.076 0.000 3.413 138 A HA -0.209 3.782 4.320 -0.547 0.000 0.268 138 A C 0.823 178.450 177.584 0.072 0.000 1.128 138 A CA 1.507 53.583 52.037 0.066 0.000 1.062 138 A CB -1.998 17.024 19.000 0.037 0.000 1.121 138 A HN 0.639 nan 8.150 nan 0.000 0.895 139 K N 0.714 121.165 120.400 0.085 0.000 2.090 139 K HA 0.505 4.497 4.320 -0.547 0.000 0.249 139 K C 0.288 176.932 176.600 0.075 0.000 0.995 139 K CA -0.069 56.255 56.287 0.061 0.000 0.914 139 K CB 0.157 32.685 32.500 0.047 0.000 1.057 139 K HN 0.319 nan 8.250 nan 0.000 0.462 140 T N 0.891 115.453 114.554 0.012 0.000 2.871 140 T HA -0.034 3.988 4.350 -0.547 0.000 0.296 140 T C 0.098 174.815 174.700 0.028 0.000 0.998 140 T CA 0.065 62.141 62.100 -0.040 0.000 1.162 140 T CB -0.177 68.559 68.868 -0.220 0.000 0.947 140 T HN 0.464 nan 8.240 nan 0.000 0.536 141 C N 8.271 127.652 119.300 0.135 0.000 2.409 141 C HA 0.467 4.599 4.460 -0.547 0.000 0.297 141 C C -2.618 172.530 174.990 0.265 0.000 1.083 141 C CA -2.323 56.840 59.018 0.242 0.000 1.515 141 C CB -0.493 27.513 27.740 0.443 0.000 1.869 141 C HN 0.594 nan 8.230 nan 0.000 0.413 142 P HA 0.262 nan 4.420 nan 0.000 0.281 142 P C -0.743 176.662 177.300 0.176 0.000 1.286 142 P CA 0.129 63.375 63.100 0.244 0.000 0.772 142 P CB 0.885 32.701 31.700 0.193 0.000 0.862 143 V N 5.222 125.226 119.914 0.150 0.000 2.417 143 V HA 0.279 4.071 4.120 -0.547 0.000 0.291 143 V C 0.211 176.252 176.094 -0.089 0.000 1.024 143 V CA -0.488 61.789 62.300 -0.038 0.000 0.861 143 V CB 1.441 33.403 31.823 0.232 0.000 0.985 143 V HN 0.443 nan 8.190 nan 0.000 0.436 144 Q N 4.525 124.188 119.800 -0.230 0.000 2.256 144 Q HA 0.656 4.668 4.340 -0.547 0.000 0.257 144 Q C -1.158 174.832 176.000 -0.016 0.000 0.936 144 Q CA -0.505 55.233 55.803 -0.109 0.000 0.903 144 Q CB 2.251 30.998 28.738 0.015 0.000 1.263 144 Q HN 0.608 nan 8.270 nan 0.000 0.440 145 L N 2.049 123.275 121.223 0.005 0.000 2.282 145 L HA 0.476 4.487 4.340 -0.547 0.000 0.288 145 L C -1.015 175.894 176.870 0.065 0.000 1.033 145 L CA -0.596 54.375 54.840 0.219 0.000 0.807 145 L CB 0.515 42.783 42.059 0.348 0.000 1.209 145 L HN 0.518 nan 8.230 nan 0.000 0.423 146 W N 3.761 125.133 121.300 0.119 0.000 2.532 146 W HA 0.628 4.959 4.660 -0.548 0.000 0.321 146 W C -0.469 176.149 176.519 0.165 0.000 1.037 146 W CA -0.693 56.706 57.345 0.090 0.000 1.220 146 W CB 1.984 31.443 29.460 -0.000 0.000 1.361 146 W HN 0.216 nan 8.180 nan 0.000 0.468 147 V N -0.363 119.745 119.914 0.324 0.000 2.823 147 V HA 0.514 4.305 4.120 -0.547 0.000 0.312 147 V C 0.077 176.298 176.094 0.211 0.000 1.072 147 V CA -0.796 61.660 62.300 0.261 0.000 0.937 147 V CB 2.435 34.355 31.823 0.160 0.000 1.013 147 V HN 0.516 nan 8.190 nan 0.000 0.430 148 D N 1.744 122.252 120.400 0.180 0.000 2.249 148 D HA 0.097 4.408 4.640 -0.547 0.000 0.205 148 D C 0.967 177.340 176.300 0.122 0.000 0.962 148 D CA 1.672 55.754 54.000 0.136 0.000 0.860 148 D CB 0.477 41.335 40.800 0.097 0.000 0.955 148 D HN 0.899 nan 8.370 nan 0.000 0.505 149 S N -1.462 114.331 115.700 0.154 0.000 2.588 149 S HA 0.470 4.612 4.470 -0.547 0.000 0.275 149 S C -0.506 174.186 174.600 0.153 0.000 1.130 149 S CA -0.886 57.409 58.200 0.158 0.000 0.855 149 S CB 2.119 65.420 63.200 0.169 0.000 1.116 149 S HN -0.173 nan 8.310 nan 0.000 0.472 150 T N 4.192 118.790 114.554 0.073 0.000 2.761 150 T HA 0.459 4.481 4.350 -0.547 0.000 0.296 150 T C -2.362 172.152 174.700 -0.311 0.000 0.934 150 T CA -0.773 61.286 62.100 -0.069 0.000 1.091 150 T CB 0.464 69.335 68.868 0.006 0.000 0.896 150 T HN 0.522 nan 8.240 nan 0.000 0.515 151 P HA 0.236 nan 4.420 nan 0.000 0.272 151 P C -2.634 174.372 177.300 -0.491 0.000 1.230 151 P CA -1.698 60.703 63.100 -1.165 0.000 0.788 151 P CB -0.307 30.575 31.700 -1.364 0.000 0.949 152 P HA 0.250 nan 4.420 nan 0.000 0.274 152 P C -2.545 174.705 177.300 -0.084 0.000 1.231 152 P CA -1.811 61.212 63.100 -0.128 0.000 0.790 152 P CB -1.078 30.581 31.700 -0.067 0.000 0.951 153 P HA 0.027 nan 4.420 nan 0.000 0.265 153 P C 1.128 178.415 177.300 -0.021 0.000 1.187 153 P CA 1.444 64.540 63.100 -0.007 0.000 0.766 153 P CB -0.151 31.543 31.700 -0.011 0.000 0.820 154 G N 1.184 109.974 108.800 -0.016 0.000 2.279 154 G HA2 -0.218 3.414 3.960 -0.547 0.000 0.223 154 G HA3 -0.218 3.414 3.960 -0.547 0.000 0.223 154 G C 0.335 175.216 174.900 -0.031 0.000 1.015 154 G CA 0.042 45.128 45.100 -0.024 0.000 0.621 154 G HN 0.629 nan 8.290 nan 0.000 0.506 155 T N 2.420 116.943 114.554 -0.051 0.000 2.933 155 T HA 0.437 4.458 4.350 -0.547 0.000 0.306 155 T C 0.638 175.323 174.700 -0.025 0.000 1.045 155 T CA 0.643 62.692 62.100 -0.086 0.000 1.143 155 T CB 0.644 69.381 68.868 -0.219 0.000 1.003 155 T HN 0.558 nan 8.240 nan 0.000 0.540 156 R N 1.119 121.593 120.500 -0.043 0.000 2.854 156 R HA 0.695 4.706 4.340 -0.547 0.000 0.271 156 R C -1.299 174.985 176.300 -0.026 0.000 0.996 156 R CA -0.902 55.186 56.100 -0.020 0.000 0.961 156 R CB 1.901 32.187 30.300 -0.023 0.000 1.182 156 R HN 0.361 nan 8.270 nan 0.000 0.479 157 V N 2.099 122.014 119.914 0.003 0.000 2.407 157 V HA 0.442 4.234 4.120 -0.547 0.000 0.291 157 V C -0.306 175.824 176.094 0.059 0.000 1.018 157 V CA -0.754 61.563 62.300 0.028 0.000 0.842 157 V CB 1.381 33.250 31.823 0.075 0.000 0.996 157 V HN 0.601 nan 8.190 nan 0.000 0.426 158 R N 3.326 123.863 120.500 0.063 0.000 2.460 158 R HA 0.832 4.844 4.340 -0.547 0.000 0.303 158 R C -0.515 175.840 176.300 0.092 0.000 0.968 158 R CA -0.323 55.817 56.100 0.066 0.000 0.889 158 R CB 1.706 32.030 30.300 0.040 0.000 1.123 158 R HN 0.809 nan 8.270 nan 0.000 0.455 159 A N 5.023 127.885 122.820 0.071 0.000 2.355 159 A HA 0.624 4.616 4.320 -0.547 0.000 0.317 159 A C -1.032 176.531 177.584 -0.036 0.000 1.094 159 A CA -0.769 51.254 52.037 -0.023 0.000 0.764 159 A CB 1.488 20.371 19.000 -0.194 0.000 1.230 159 A HN 0.805 nan 8.150 nan 0.000 0.448 160 M N 2.465 122.024 119.600 -0.069 0.000 2.371 160 M HA 0.663 4.815 4.480 -0.547 0.000 0.287 160 M C -1.027 175.208 176.300 -0.109 0.000 1.149 160 M CA -0.472 54.791 55.300 -0.063 0.000 0.929 160 M CB 1.978 34.555 32.600 -0.039 0.000 1.683 160 M HN 0.929 nan 8.290 nan 0.000 0.470 161 A N 5.023 127.774 122.820 -0.114 0.000 2.306 161 A HA 0.848 4.839 4.320 -0.547 0.000 0.314 161 A C -0.798 176.664 177.584 -0.204 0.000 1.164 161 A CA -0.712 51.233 52.037 -0.154 0.000 0.822 161 A CB 0.440 19.365 19.000 -0.125 0.000 1.130 161 A HN 0.924 nan 8.150 nan 0.000 0.496 162 I N -1.956 118.482 120.570 -0.220 0.000 2.969 162 I HA 0.644 4.486 4.170 -0.547 0.000 0.307 162 I C -1.411 174.555 176.117 -0.252 0.000 1.149 162 I CA -1.156 60.010 61.300 -0.222 0.000 1.008 162 I CB 1.594 39.535 38.000 -0.098 0.000 1.232 162 I HN 0.515 nan 8.210 nan 0.000 0.435 163 Y N 2.533 122.811 120.300 -0.036 0.000 2.377 163 Y HA 0.221 4.433 4.550 -0.563 0.000 0.330 163 Y C 1.451 177.331 175.900 -0.033 0.000 1.108 163 Y CA -0.101 57.979 58.100 -0.033 0.000 1.308 163 Y CB 1.051 39.495 38.460 -0.026 0.000 1.216 163 Y HN 0.645 nan 8.280 nan 0.000 0.518 164 K N 1.861 122.344 120.400 0.138 0.000 2.103 164 K HA -0.098 3.894 4.320 -0.547 0.000 0.204 164 K C -0.134 176.499 176.600 0.055 0.000 1.052 164 K CA 0.803 57.126 56.287 0.060 0.000 0.945 164 K CB 0.139 32.657 32.500 0.029 0.000 0.722 164 K HN 0.746 nan 8.250 nan 0.000 0.443 165 Q N 0.893 120.730 119.800 0.062 0.000 2.289 165 Q HA -0.017 3.995 4.340 -0.547 0.000 0.273 165 Q C 1.073 177.086 176.000 0.022 0.000 1.029 165 Q CA 0.015 55.832 55.803 0.022 0.000 0.896 165 Q CB 1.422 30.155 28.738 -0.010 0.000 1.182 165 Q HN 0.313 nan 8.270 nan 0.000 0.385 166 S N 2.298 118.005 115.700 0.012 0.000 2.400 166 S HA -0.288 3.854 4.470 -0.547 0.000 0.232 166 S C 1.315 175.916 174.600 0.002 0.000 1.025 166 S CA 1.364 59.571 58.200 0.011 0.000 0.993 166 S CB -0.041 63.163 63.200 0.006 0.000 0.808 166 S HN 0.677 nan 8.310 nan 0.000 0.478 167 Q N 0.150 119.942 119.800 -0.014 0.000 2.369 167 Q HA 0.171 4.183 4.340 -0.547 0.000 0.206 167 Q C 2.069 178.042 176.000 -0.044 0.000 0.963 167 Q CA 0.683 56.470 55.803 -0.028 0.000 0.894 167 Q CB -0.025 28.691 28.738 -0.038 0.000 0.965 167 Q HN 0.554 nan 8.270 nan 0.000 0.475 168 R N -1.035 119.437 120.500 -0.046 0.000 2.535 168 R HA 0.179 4.191 4.340 -0.547 0.000 0.323 168 R C 2.023 178.363 176.300 0.066 0.000 0.979 168 R CA 0.423 56.478 56.100 -0.073 0.000 1.120 168 R CB 0.211 30.329 30.300 -0.303 0.000 1.306 168 R HN 0.209 nan 8.270 nan 0.000 0.540 169 M N -0.032 119.610 119.600 0.069 0.000 2.144 169 M HA -0.126 4.025 4.480 -0.547 0.000 0.260 169 M C 2.066 178.418 176.300 0.086 0.000 1.067 169 M CA 2.665 58.020 55.300 0.092 0.000 1.095 169 M CB -1.722 30.908 32.600 0.050 0.000 1.365 169 M HN 0.312 nan 8.290 nan 0.000 0.406 170 T N -2.150 112.442 114.554 0.062 0.000 3.113 170 T HA 0.138 4.160 4.350 -0.547 0.000 0.256 170 T C 0.445 175.186 174.700 0.068 0.000 1.131 170 T CA 0.482 62.614 62.100 0.052 0.000 1.074 170 T CB -0.536 68.351 68.868 0.033 0.000 0.944 170 T HN 0.760 nan 8.240 nan 0.000 0.516 171 E N 1.296 121.563 120.200 0.112 0.000 2.313 171 E HA 0.398 4.420 4.350 -0.547 0.000 0.276 171 E C -0.634 176.066 176.600 0.166 0.000 1.031 171 E CA -0.682 55.800 56.400 0.137 0.000 0.857 171 E CB 1.776 31.556 29.700 0.132 0.000 1.040 171 E HN 0.081 nan 8.360 nan 0.000 0.408 172 V N 3.518 123.475 119.914 0.071 0.000 2.572 172 V HA -0.016 3.775 4.120 -0.547 0.000 0.291 172 V C 0.208 176.275 176.094 -0.044 0.000 1.039 172 V CA -0.262 62.014 62.300 -0.039 0.000 1.055 172 V CB 1.026 32.788 31.823 -0.101 0.000 0.969 172 V HN 0.410 nan 8.190 nan 0.000 0.482 173 V N 7.706 127.480 119.914 -0.234 0.000 2.455 173 V HA 0.454 4.245 4.120 -0.547 0.000 0.273 173 V C 0.422 176.418 176.094 -0.163 0.000 1.045 173 V CA -0.110 62.002 62.300 -0.313 0.000 0.976 173 V CB 0.355 31.871 31.823 -0.512 0.000 0.993 173 V HN 1.075 nan 8.190 nan 0.000 0.475 174 R N 3.796 124.281 120.500 -0.025 0.000 2.795 174 R HA 0.656 4.668 4.340 -0.547 0.000 0.268 174 R C -0.575 175.796 176.300 0.118 0.000 1.041 174 R CA -1.188 54.949 56.100 0.063 0.000 0.927 174 R CB 1.565 31.919 30.300 0.091 0.000 1.235 174 R HN 0.382 nan 8.270 nan 0.000 0.463 175 R N 0.331 120.922 120.500 0.152 0.000 2.734 175 R HA 0.097 4.108 4.340 -0.547 0.000 0.266 175 R C 0.308 176.704 176.300 0.160 0.000 1.044 175 R CA 0.163 56.358 56.100 0.157 0.000 1.128 175 R CB 0.319 30.712 30.300 0.155 0.000 1.010 175 R HN 0.786 nan 8.270 nan 0.000 0.461 176 C N 1.982 121.397 119.300 0.192 0.000 2.656 176 C HA 0.240 4.371 4.460 -0.547 0.000 0.391 176 C C -1.182 173.892 174.990 0.141 0.000 1.300 176 C CA -1.669 57.448 59.018 0.166 0.000 2.302 176 C CB 0.513 28.367 27.740 0.190 0.000 2.655 176 C HN 0.614 nan 8.230 nan 0.000 0.656 177 P HA -0.164 nan 4.420 nan 0.000 0.216 177 P C 1.466 178.806 177.300 0.068 0.000 1.150 177 P CA 2.183 65.329 63.100 0.078 0.000 0.837 177 P CB -0.306 31.432 31.700 0.064 0.000 0.786 178 H N -0.941 118.113 119.070 -0.026 0.000 2.290 178 H HA -0.165 4.062 4.556 -0.548 0.000 0.298 178 H C 1.845 177.106 175.328 -0.111 0.000 1.087 178 H CA 2.026 58.010 56.048 -0.105 0.000 1.291 178 H CB -0.840 28.800 29.762 -0.204 0.000 1.369 178 H HN 0.245 nan 8.280 nan 0.000 0.492 179 H N -0.762 118.284 119.070 -0.040 0.000 2.462 179 H HA -0.017 4.209 4.556 -0.549 0.000 0.292 179 H C 2.260 177.549 175.328 -0.065 0.000 1.049 179 H CA 0.878 56.876 56.048 -0.085 0.000 1.334 179 H CB 0.234 30.025 29.762 0.048 0.000 1.404 179 H HN 0.548 nan 8.280 nan 0.000 0.544 180 E N 1.188 121.433 120.200 0.075 0.000 2.077 180 E HA -0.215 3.806 4.350 -0.547 0.000 0.193 180 E C 2.253 178.847 176.600 -0.011 0.000 0.989 180 E CA 0.769 57.194 56.400 0.042 0.000 0.800 180 E CB 0.116 29.849 29.700 0.055 0.000 0.746 180 E HN 0.330 nan 8.360 nan 0.000 0.452 181 R N 0.655 121.124 120.500 -0.052 0.000 2.115 181 R HA -0.062 3.950 4.340 -0.547 0.000 0.226 181 R C 1.524 177.770 176.300 -0.091 0.000 1.100 181 R CA 0.993 57.053 56.100 -0.068 0.000 0.980 181 R CB -0.508 29.749 30.300 -0.071 0.000 0.875 181 R HN 0.367 nan 8.270 nan 0.000 0.445 188 L N -0.069 121.079 121.223 -0.124 0.000 2.666 188 L HA 0.569 4.580 4.340 -0.547 0.000 0.184 188 L C 1.633 178.268 176.870 -0.391 0.000 1.092 188 L CA 0.431 55.199 54.840 -0.120 0.000 0.857 188 L CB -0.029 42.030 42.059 -0.000 0.000 1.281 188 L HN 0.210 nan 8.230 nan 0.000 0.489 189 A N 1.327 123.747 122.820 -0.667 0.000 2.409 189 A HA 0.467 4.459 4.320 -0.547 0.000 0.262 189 A C -2.317 174.844 177.584 -0.704 0.000 1.113 189 A CA -1.029 50.237 52.037 -1.285 0.000 0.790 189 A CB -0.579 17.835 19.000 -0.976 0.000 1.046 189 A HN -0.025 nan 8.150 nan 0.000 0.496 190 P HA 0.113 nan 4.420 nan 0.000 0.268 190 P C -1.863 175.291 177.300 -0.243 0.000 1.205 190 P CA -1.067 61.795 63.100 -0.398 0.000 0.771 190 P CB 0.247 31.706 31.700 -0.401 0.000 0.858 191 P HA -0.153 nan 4.420 nan 0.000 0.225 191 P C 0.703 178.015 177.300 0.020 0.000 1.148 191 P CA 1.378 64.447 63.100 -0.051 0.000 0.779 191 P CB 0.174 31.855 31.700 -0.032 0.000 0.780 192 Q N -1.657 118.174 119.800 0.052 0.000 2.389 192 Q HA 0.012 4.024 4.340 -0.547 0.000 0.204 192 Q C 0.900 177.013 176.000 0.187 0.000 0.944 192 Q CA 0.430 56.318 55.803 0.140 0.000 0.908 192 Q CB -0.649 28.205 28.738 0.193 0.000 1.002 192 Q HN 0.536 nan 8.270 nan 0.000 0.493 193 H N 0.403 119.413 119.070 -0.102 0.000 2.767 193 H HA 0.001 4.234 4.556 -0.539 0.000 0.316 193 H C 0.750 176.116 175.328 0.062 0.000 1.059 193 H CA -0.375 55.662 56.048 -0.019 0.000 1.461 193 H CB 1.325 31.020 29.762 -0.111 0.000 1.475 193 H HN 0.111 nan 8.280 nan 0.000 0.531 194 L N 5.153 126.483 121.223 0.179 0.000 2.072 194 L HA 0.038 4.050 4.340 -0.547 0.000 0.205 194 L C 0.519 177.426 176.870 0.062 0.000 1.079 194 L CA 1.590 56.500 54.840 0.117 0.000 0.752 194 L CB 0.162 42.283 42.059 0.103 0.000 0.906 194 L HN 0.479 nan 8.230 nan 0.000 0.436 195 I N 0.837 121.436 120.570 0.049 0.000 2.336 195 I HA 0.288 4.129 4.170 -0.547 0.000 0.292 195 I C -0.006 176.211 176.117 0.168 0.000 0.991 195 I CA -0.381 60.873 61.300 -0.077 0.000 1.227 195 I CB 1.023 38.911 38.000 -0.186 0.000 1.366 195 I HN 0.099 nan 8.210 nan 0.000 0.466 196 R N 4.337 124.923 120.500 0.143 0.000 2.873 196 R HA 0.779 4.791 4.340 -0.547 0.000 0.264 196 R C -1.218 175.221 176.300 0.230 0.000 1.026 196 R CA -0.996 55.277 56.100 0.288 0.000 1.002 196 R CB 2.569 32.977 30.300 0.180 0.000 1.174 196 R HN 0.299 nan 8.270 nan 0.000 0.488 197 V N 1.858 121.885 119.914 0.188 0.000 2.459 197 V HA 0.213 4.004 4.120 -0.547 0.000 0.295 197 V C -0.127 175.988 176.094 0.035 0.000 1.029 197 V CA -0.643 61.666 62.300 0.015 0.000 0.874 197 V CB 1.477 33.226 31.823 -0.123 0.000 0.985 197 V HN 0.817 nan 8.190 nan 0.000 0.438 198 E N 2.938 123.151 120.200 0.021 0.000 2.222 198 E HA 0.684 4.706 4.350 -0.547 0.000 0.267 198 E C 0.634 177.243 176.600 0.015 0.000 0.963 198 E CA -0.326 56.098 56.400 0.041 0.000 0.837 198 E CB 1.724 31.464 29.700 0.067 0.000 1.183 198 E HN 0.983 nan 8.360 nan 0.000 0.403 199 G N 1.695 110.501 108.800 0.011 0.000 2.176 199 G HA2 -0.260 3.372 3.960 -0.547 0.000 0.252 199 G HA3 -0.260 3.372 3.960 -0.547 0.000 0.252 199 G C -0.492 174.364 174.900 -0.073 0.000 1.024 199 G CA 0.326 45.416 45.100 -0.017 0.000 0.755 199 G HN 0.649 nan 8.290 nan 0.000 0.507 200 N N -0.606 118.055 118.700 -0.066 0.000 2.425 200 N HA 0.374 4.786 4.740 -0.547 0.000 0.289 200 N C 0.942 176.416 175.510 -0.060 0.000 1.074 200 N CA -0.750 52.247 53.050 -0.088 0.000 0.905 200 N CB 1.398 39.810 38.487 -0.126 0.000 1.586 200 N HN -0.012 nan 8.380 nan 0.000 0.490 201 L N 2.394 123.582 121.223 -0.059 0.000 2.591 201 L HA 0.242 4.254 4.340 -0.547 0.000 0.228 201 L C 1.016 177.860 176.870 -0.043 0.000 1.133 201 L CA 0.449 55.264 54.840 -0.041 0.000 0.880 201 L CB 0.111 42.146 42.059 -0.040 0.000 1.033 201 L HN 0.291 nan 8.230 nan 0.000 0.450 202 R N -0.268 120.196 120.500 -0.061 0.000 2.690 202 R HA 0.268 4.280 4.340 -0.547 0.000 0.419 202 R C -0.596 175.653 176.300 -0.085 0.000 1.090 202 R CA -0.227 55.835 56.100 -0.064 0.000 1.064 202 R CB 1.052 31.310 30.300 -0.070 0.000 1.391 202 R HN -0.038 nan 8.270 nan 0.000 0.586 203 V N 1.745 121.604 119.914 -0.092 0.000 2.488 203 V HA 0.124 3.916 4.120 -0.547 0.000 0.277 203 V C 0.413 176.386 176.094 -0.201 0.000 1.046 203 V CA -0.097 62.095 62.300 -0.179 0.000 0.986 203 V CB 1.315 33.021 31.823 -0.195 0.000 0.989 203 V HN 0.254 nan 8.190 nan 0.000 0.475 204 E N 3.791 123.834 120.200 -0.262 0.000 2.166 204 E HA 0.452 4.474 4.350 -0.547 0.000 0.275 204 E C -1.621 174.772 176.600 -0.345 0.000 0.941 204 E CA -0.557 55.730 56.400 -0.189 0.000 0.784 204 E CB 1.684 31.328 29.700 -0.093 0.000 1.115 204 E HN 0.620 nan 8.360 nan 0.000 0.399 205 Y N 2.554 122.828 120.300 -0.043 0.000 2.331 205 Y HA 0.378 4.597 4.550 -0.552 0.000 0.338 205 Y C -0.115 175.793 175.900 0.014 0.000 0.976 205 Y CA -0.543 57.519 58.100 -0.063 0.000 1.137 205 Y CB 0.837 39.102 38.460 -0.325 0.000 1.172 205 Y HN 0.263 nan 8.280 nan 0.000 0.478 206 L N 2.555 123.944 121.223 0.277 0.000 2.354 206 L HA 0.666 4.678 4.340 -0.547 0.000 0.264 206 L C -1.027 176.004 176.870 0.269 0.000 1.008 206 L CA -1.071 53.889 54.840 0.200 0.000 0.819 206 L CB 2.428 44.552 42.059 0.108 0.000 1.339 206 L HN 0.577 nan 8.230 nan 0.000 0.420 207 D N -1.969 118.541 120.400 0.184 0.000 2.757 207 D HA 0.192 4.503 4.640 -0.547 0.000 0.249 207 D C -1.009 175.324 176.300 0.055 0.000 1.168 207 D CA -0.769 53.342 54.000 0.185 0.000 0.870 207 D CB 2.628 43.568 40.800 0.235 0.000 1.411 207 D HN 0.564 nan 8.370 nan 0.000 0.525 208 D N 0.351 120.759 120.400 0.014 0.000 2.383 208 D HA 0.037 4.349 4.640 -0.547 0.000 0.252 208 D C 1.133 177.309 176.300 -0.207 0.000 1.166 208 D CA -0.231 53.730 54.000 -0.066 0.000 0.879 208 D CB 1.163 41.933 40.800 -0.050 0.000 1.164 208 D HN 0.405 nan 8.370 nan 0.000 0.462 209 R N 3.054 123.437 120.500 -0.194 0.000 2.148 209 R HA -0.077 3.935 4.340 -0.547 0.000 0.227 209 R C 1.025 177.076 176.300 -0.416 0.000 1.103 209 R CA 0.844 56.771 56.100 -0.289 0.000 0.983 209 R CB 0.273 30.479 30.300 -0.157 0.000 0.874 209 R HN 0.516 nan 8.270 nan 0.000 0.451 210 N N -1.241 117.295 118.700 -0.272 0.000 2.414 210 N HA -0.054 4.357 4.740 -0.547 0.000 0.177 210 N C 1.456 176.901 175.510 -0.109 0.000 1.062 210 N CA 1.390 54.331 53.050 -0.181 0.000 0.890 210 N CB 0.545 38.990 38.487 -0.070 0.000 1.070 210 N HN 0.267 nan 8.380 nan 0.000 0.454 211 T N -2.995 111.500 114.554 -0.100 0.000 2.990 211 T HA 0.185 4.207 4.350 -0.547 0.000 0.250 211 T C 0.609 175.445 174.700 0.227 0.000 1.041 211 T CA -0.140 62.005 62.100 0.076 0.000 1.010 211 T CB -0.140 68.749 68.868 0.035 0.000 1.003 211 T HN 0.079 nan 8.240 nan 0.000 0.499 212 F N 0.546 120.495 119.950 -0.002 0.000 2.825 212 F HA -0.193 4.332 4.527 -0.004 0.000 0.358 212 F C 0.695 176.448 175.800 -0.077 0.000 0.639 212 F CA 0.168 58.165 58.000 -0.005 0.000 1.153 212 F CB -1.835 37.158 39.000 -0.012 0.000 1.610 212 F HN 0.202 nan 8.300 nan 0.000 0.305 213 R N 0.459 120.977 120.500 0.030 0.000 2.543 213 R HA 0.357 4.369 4.340 -0.547 0.000 0.277 213 R C 0.089 176.379 176.300 -0.017 0.000 1.074 213 R CA -0.139 55.909 56.100 -0.086 0.000 1.076 213 R CB 0.356 30.625 30.300 -0.052 0.000 0.993 213 R HN 0.363 nan 8.270 nan 0.000 0.459 214 H N -0.162 118.834 119.070 -0.122 0.000 2.481 214 H HA 0.331 4.571 4.556 -0.526 0.000 0.339 214 H C -0.263 174.998 175.328 -0.112 0.000 1.131 214 H CA -0.581 55.318 56.048 -0.248 0.000 1.301 214 H CB 1.632 30.962 29.762 -0.721 0.000 1.476 214 H HN 0.438 nan 8.280 nan 0.000 0.529 215 S N 1.184 116.979 115.700 0.158 0.000 2.564 215 S HA 0.366 4.508 4.470 -0.547 0.000 0.274 215 S C -1.336 173.373 174.600 0.183 0.000 1.124 215 S CA -0.749 57.527 58.200 0.126 0.000 0.869 215 S CB 2.486 65.733 63.200 0.079 0.000 1.105 215 S HN 0.368 nan 8.310 nan 0.000 0.472 216 V N 2.539 122.506 119.914 0.088 0.000 2.588 216 V HA 0.816 4.607 4.120 -0.547 0.000 0.304 216 V C -1.411 174.654 176.094 -0.049 0.000 1.042 216 V CA -0.320 61.941 62.300 -0.065 0.000 0.877 216 V CB 1.552 33.325 31.823 -0.082 0.000 0.996 216 V HN 0.703 nan 8.190 nan 0.000 0.425 217 V N 6.779 126.615 119.914 -0.130 0.000 2.656 217 V HA 0.732 4.524 4.120 -0.547 0.000 0.307 217 V C -0.317 175.716 176.094 -0.102 0.000 1.051 217 V CA -0.348 61.912 62.300 -0.066 0.000 0.893 217 V CB 2.021 33.816 31.823 -0.047 0.000 0.999 217 V HN 0.984 nan 8.190 nan 0.000 0.426 218 V N 2.533 122.409 119.914 -0.064 0.000 3.001 218 V HA 0.789 4.581 4.120 -0.547 0.000 0.314 218 V C -2.914 173.145 176.094 -0.059 0.000 1.099 218 V CA -2.972 59.277 62.300 -0.086 0.000 0.989 218 V CB 2.052 33.805 31.823 -0.116 0.000 1.040 218 V HN 0.666 nan 8.190 nan 0.000 0.434 219 P HA 0.174 nan 4.420 nan 0.000 0.271 219 P C -1.112 176.158 177.300 -0.050 0.000 1.216 219 P CA 0.140 63.212 63.100 -0.047 0.000 0.776 219 P CB 0.044 31.707 31.700 -0.061 0.000 0.881 220 Y N 2.495 122.724 120.300 -0.118 0.000 2.526 220 Y HA 0.095 4.316 4.550 -0.548 0.000 0.330 220 Y C 0.284 176.107 175.900 -0.128 0.000 1.156 220 Y CA 0.606 58.625 58.100 -0.136 0.000 1.419 220 Y CB 0.345 38.702 38.460 -0.173 0.000 1.250 220 Y HN 0.377 nan 8.280 nan 0.000 0.540 221 E N 8.284 127.912 120.200 -0.955 0.000 2.238 221 E HA 0.341 4.363 4.350 -0.547 0.000 0.267 221 E C -2.555 173.416 176.600 -1.048 0.000 0.887 221 E CA -2.448 53.517 56.400 -0.725 0.000 0.769 221 E CB 1.719 31.169 29.700 -0.416 0.000 1.187 221 E HN 0.451 nan 8.360 nan 0.000 0.416 222 P HA 0.159 nan 4.420 nan 0.000 0.274 222 P C -2.579 174.551 177.300 -0.283 0.000 1.246 222 P CA -1.442 61.469 63.100 -0.315 0.000 0.795 222 P CB -0.390 31.254 31.700 -0.093 0.000 1.006 223 P HA 0.039 nan 4.420 nan 0.000 0.266 223 P C 0.248 177.447 177.300 -0.170 0.000 1.193 223 P CA 0.550 63.522 63.100 -0.214 0.000 0.770 223 P CB 0.207 31.783 31.700 -0.207 0.000 0.836 224 E N 0.846 120.947 120.200 -0.165 0.000 2.391 224 E HA 0.103 4.124 4.350 -0.547 0.000 0.255 224 E C 0.013 176.554 176.600 -0.099 0.000 1.187 224 E CA -0.483 55.842 56.400 -0.125 0.000 0.941 224 E CB 0.171 29.799 29.700 -0.119 0.000 1.010 224 E HN 0.262 nan 8.360 nan 0.000 0.458 225 V N -1.219 118.650 119.914 -0.075 0.000 2.720 225 V HA 0.271 4.063 4.120 -0.547 0.000 0.307 225 V C 1.328 177.391 176.094 -0.052 0.000 1.071 225 V CA 0.525 62.791 62.300 -0.056 0.000 1.199 225 V CB -0.373 31.424 31.823 -0.043 0.000 0.900 225 V HN 0.901 nan 8.190 nan 0.000 0.494 226 G N 2.180 110.954 108.800 -0.042 0.000 2.179 226 G HA2 -0.252 3.380 3.960 -0.547 0.000 0.260 226 G HA3 -0.252 3.380 3.960 -0.547 0.000 0.260 226 G C 0.348 175.223 174.900 -0.041 0.000 0.977 226 G CA 0.465 45.547 45.100 -0.031 0.000 0.641 226 G HN 1.586 nan 8.290 nan 0.000 0.533 227 S N -0.535 115.120 115.700 -0.075 0.000 2.532 227 S HA 0.620 4.762 4.470 -0.547 0.000 0.301 227 S C 0.240 174.741 174.600 -0.165 0.000 1.083 227 S CA -0.094 58.035 58.200 -0.118 0.000 1.025 227 S CB 1.439 64.546 63.200 -0.155 0.000 1.056 227 S HN 0.096 nan 8.310 nan 0.000 0.494 228 D N 1.343 121.593 120.400 -0.249 0.000 2.369 228 D HA 0.211 4.523 4.640 -0.547 0.000 0.211 228 D C 0.380 176.238 176.300 -0.737 0.000 1.077 228 D CA 0.243 54.048 54.000 -0.325 0.000 0.842 228 D CB -0.042 40.698 40.800 -0.101 0.000 0.947 228 D HN 0.581 nan 8.370 nan 0.000 0.509 229 C N -1.436 117.374 119.300 -0.817 0.000 3.080 229 C HA 0.758 4.890 4.460 -0.547 0.000 0.307 229 C C -0.021 174.668 174.990 -0.501 0.000 1.311 229 C CA -0.727 57.717 59.018 -0.957 0.000 1.533 229 C CB 1.454 28.175 27.740 -1.699 0.000 1.970 229 C HN -0.039 nan 8.230 nan 0.000 0.467 230 T N 2.314 116.637 114.554 -0.385 0.000 2.767 230 T HA 0.553 4.575 4.350 -0.547 0.000 0.284 230 T C -0.008 174.548 174.700 -0.240 0.000 0.973 230 T CA 0.191 62.114 62.100 -0.294 0.000 0.996 230 T CB 1.007 69.691 68.868 -0.306 0.000 0.927 230 T HN 0.855 nan 8.240 nan 0.000 0.456 231 T N 4.382 118.793 114.554 -0.238 0.000 2.795 231 T HA 0.565 4.587 4.350 -0.547 0.000 0.282 231 T C 0.080 174.617 174.700 -0.272 0.000 0.980 231 T CA -0.454 61.526 62.100 -0.200 0.000 1.012 231 T CB 0.437 69.210 68.868 -0.159 0.000 0.936 231 T HN 0.410 nan 8.240 nan 0.000 0.457 232 I N 2.606 123.046 120.570 -0.216 0.000 2.404 232 I HA 0.300 4.142 4.170 -0.547 0.000 0.293 232 I C 0.068 176.025 176.117 -0.266 0.000 0.992 232 I CA -0.846 60.244 61.300 -0.350 0.000 1.149 232 I CB 1.483 39.221 38.000 -0.437 0.000 1.315 232 I HN 0.650 nan 8.210 nan 0.000 0.446 233 H N 5.851 124.735 119.070 -0.311 0.000 2.741 233 H HA 0.300 4.527 4.556 -0.548 0.000 0.282 233 H C -1.141 174.051 175.328 -0.226 0.000 1.122 233 H CA -0.613 55.330 56.048 -0.175 0.000 1.293 233 H CB 0.484 30.192 29.762 -0.089 0.000 1.415 233 H HN 0.393 nan 8.280 nan 0.000 0.472 234 Y N 1.803 122.211 120.300 0.179 0.000 2.335 234 Y HA 0.174 4.397 4.550 -0.546 0.000 0.323 234 Y C 0.518 176.462 175.900 0.073 0.000 1.224 234 Y CA -0.618 57.533 58.100 0.085 0.000 1.241 234 Y CB 0.846 39.354 38.460 0.079 0.000 1.235 234 Y HN 0.615 nan 8.280 nan 0.000 0.492 235 N N 0.937 119.727 118.700 0.150 0.000 2.258 235 N HA 0.264 4.676 4.740 -0.547 0.000 0.299 235 N C -1.872 173.615 175.510 -0.038 0.000 1.047 235 N CA -0.903 52.218 53.050 0.118 0.000 0.814 235 N CB 1.436 39.979 38.487 0.094 0.000 1.413 235 N HN 0.454 nan 8.380 nan 0.000 0.478 236 Y N 1.108 121.479 120.300 0.119 0.000 2.331 236 Y HA 0.330 4.551 4.550 -0.550 0.000 0.338 236 Y C 1.104 177.018 175.900 0.022 0.000 0.992 236 Y CA -0.656 57.491 58.100 0.078 0.000 1.121 236 Y CB 1.370 39.870 38.460 0.067 0.000 1.184 236 Y HN 0.352 nan 8.280 nan 0.000 0.469 237 M N 1.951 121.613 119.600 0.103 0.000 2.419 237 M HA 0.223 4.375 4.480 -0.547 0.000 0.252 237 M C -0.707 175.501 176.300 -0.154 0.000 1.143 237 M CA 0.142 55.436 55.300 -0.010 0.000 0.985 237 M CB -0.468 32.138 32.600 0.010 0.000 1.489 237 M HN 0.533 nan 8.290 nan 0.000 0.484 238 C N 0.193 119.437 119.300 -0.094 0.000 2.985 238 C HA 0.432 4.564 4.460 -0.547 0.000 0.314 238 C C 0.008 174.983 174.990 -0.024 0.000 1.215 238 C CA -1.198 57.730 59.018 -0.149 0.000 1.414 238 C CB 1.870 29.647 27.740 0.061 0.000 1.842 238 C HN 0.473 nan 8.230 nan 0.000 0.477 239 N N 0.846 119.557 118.700 0.017 0.000 2.525 239 N HA 0.163 4.575 4.740 -0.547 0.000 0.271 239 N C 0.939 176.497 175.510 0.080 0.000 1.194 239 N CA -0.158 52.931 53.050 0.066 0.000 0.964 239 N CB 0.882 39.432 38.487 0.105 0.000 1.126 239 N HN 0.634 nan 8.380 nan 0.000 0.452 240 S N 0.014 115.747 115.700 0.055 0.000 2.402 240 S HA -0.178 3.964 4.470 -0.547 0.000 0.233 240 S C 1.746 176.389 174.600 0.071 0.000 1.030 240 S CA 1.452 59.684 58.200 0.054 0.000 1.003 240 S CB -0.253 62.960 63.200 0.022 0.000 0.813 240 S HN 0.762 nan 8.310 nan 0.000 0.477 241 S N -0.467 115.276 115.700 0.072 0.000 2.558 241 S HA 0.100 4.241 4.470 -0.547 0.000 0.217 241 S C 0.680 175.324 174.600 0.074 0.000 0.975 241 S CA -0.319 57.920 58.200 0.064 0.000 0.912 241 S CB -0.738 62.495 63.200 0.055 0.000 0.776 241 S HN 0.395 nan 8.310 nan 0.000 0.526 242 C N 3.053 122.417 119.300 0.108 0.000 2.592 242 C HA 0.490 4.622 4.460 -0.547 0.000 0.408 242 C C 1.163 176.206 174.990 0.089 0.000 1.436 242 C CA -0.040 59.052 59.018 0.124 0.000 1.595 242 C CB -1.873 25.994 27.740 0.211 0.000 2.487 242 C HN 0.766 nan 8.230 nan 0.000 0.610 243 M N 3.652 123.284 119.600 0.054 0.000 2.245 243 M HA 0.484 4.636 4.480 -0.547 0.000 0.344 243 M C 1.509 177.838 176.300 0.049 0.000 1.170 243 M CA 0.640 55.962 55.300 0.036 0.000 1.135 243 M CB -0.968 31.640 32.600 0.012 0.000 1.574 243 M HN 1.780 nan 8.290 nan 0.000 0.452 244 G N 0.657 109.481 108.800 0.041 0.000 2.184 244 G HA2 0.099 3.731 3.960 -0.547 0.000 0.264 244 G HA3 0.099 3.731 3.960 -0.547 0.000 0.264 244 G C 0.865 175.812 174.900 0.078 0.000 0.975 244 G CA 1.196 46.325 45.100 0.048 0.000 0.642 244 G HN 2.377 nan 8.290 nan 0.000 0.536 245 G N -1.287 107.572 108.800 0.099 0.000 3.364 245 G HA2 0.560 4.192 3.960 -0.547 0.000 0.191 245 G HA3 0.560 4.192 3.960 -0.547 0.000 0.191 245 G C 1.248 176.248 174.900 0.166 0.000 1.352 245 G CA 0.372 45.556 45.100 0.141 0.000 0.758 245 G HN 0.209 nan 8.290 nan 0.000 0.730 246 M N -0.029 119.691 119.600 0.201 0.000 2.213 246 M HA 0.017 4.169 4.480 -0.547 0.000 0.263 246 M C 1.120 177.489 176.300 0.114 0.000 1.062 246 M CA 1.171 56.625 55.300 0.257 0.000 1.105 246 M CB -0.240 32.499 32.600 0.233 0.000 1.385 246 M HN 0.483 nan 8.290 nan 0.000 0.417 247 N N 1.457 120.205 118.700 0.080 0.000 2.714 247 N HA -0.228 4.184 4.740 -0.547 0.000 0.252 247 N C -0.452 175.068 175.510 0.017 0.000 1.014 247 N CA 1.126 54.197 53.050 0.033 0.000 0.735 247 N CB -0.618 37.870 38.487 0.002 0.000 0.924 247 N HN 0.529 nan 8.380 nan 0.000 0.540 248 R N -3.462 117.061 120.500 0.039 0.000 3.840 248 R HA -0.180 3.832 4.340 -0.547 0.000 0.464 248 R C -0.638 175.676 176.300 0.024 0.000 0.986 248 R CA 1.157 57.274 56.100 0.029 0.000 1.305 248 R CB -2.274 28.035 30.300 0.015 0.000 1.950 248 R HN 0.344 nan 8.270 nan 0.000 0.526 249 S N 2.092 117.809 115.700 0.028 0.000 2.488 249 S HA 0.248 4.389 4.470 -0.547 0.000 0.278 249 S C -2.015 172.661 174.600 0.126 0.000 1.259 249 S CA -0.847 57.373 58.200 0.034 0.000 1.061 249 S CB 1.001 64.139 63.200 -0.104 0.000 0.910 249 S HN -0.012 nan 8.310 nan 0.000 0.491 250 P HA 0.227 nan 4.420 nan 0.000 0.268 250 P C -0.427 176.928 177.300 0.092 0.000 1.205 250 P CA -0.240 62.889 63.100 0.049 0.000 0.771 250 P CB 0.262 31.967 31.700 0.008 0.000 0.858 251 I N -0.595 119.973 120.570 -0.003 0.000 2.846 251 I HA 0.664 4.505 4.170 -0.547 0.000 0.307 251 I C -1.171 174.873 176.117 -0.122 0.000 1.053 251 I CA -1.321 59.938 61.300 -0.070 0.000 1.050 251 I CB 1.671 39.581 38.000 -0.150 0.000 1.239 251 I HN -0.048 nan 8.210 nan 0.000 0.439 252 L N 2.477 123.611 121.223 -0.148 0.000 2.346 252 L HA 0.564 4.576 4.340 -0.547 0.000 0.276 252 L C -0.175 176.526 176.870 -0.281 0.000 1.006 252 L CA 0.033 54.753 54.840 -0.199 0.000 0.817 252 L CB 2.026 44.007 42.059 -0.130 0.000 1.272 252 L HN 0.714 nan 8.230 nan 0.000 0.421 253 T N 4.537 118.784 114.554 -0.512 0.000 2.767 253 T HA 0.569 4.590 4.350 -0.547 0.000 0.288 253 T C -0.138 174.281 174.700 -0.469 0.000 0.963 253 T CA -0.283 61.483 62.100 -0.557 0.000 1.019 253 T CB 0.594 68.952 68.868 -0.851 0.000 0.923 253 T HN 0.160 nan 8.240 nan 0.000 0.468 254 I N 4.670 125.108 120.570 -0.221 0.000 2.339 254 I HA 0.375 4.217 4.170 -0.547 0.000 0.290 254 I C -0.209 175.912 176.117 0.007 0.000 0.994 254 I CA -0.920 60.337 61.300 -0.073 0.000 1.191 254 I CB 1.121 39.105 38.000 -0.026 0.000 1.343 254 I HN 0.451 nan 8.210 nan 0.000 0.458 255 I N 6.087 126.736 120.570 0.132 0.000 2.330 255 I HA 0.285 4.127 4.170 -0.547 0.000 0.289 255 I C 0.482 176.786 176.117 0.313 0.000 1.001 255 I CA -0.279 61.169 61.300 0.247 0.000 1.193 255 I CB 1.443 39.687 38.000 0.406 0.000 1.345 255 I HN 0.569 nan 8.210 nan 0.000 0.461 256 T N 4.235 118.907 114.554 0.196 0.000 2.824 256 T HA 0.610 4.632 4.350 -0.547 0.000 0.282 256 T C -0.601 174.092 174.700 -0.013 0.000 0.993 256 T CA -0.757 61.427 62.100 0.141 0.000 0.967 256 T CB 2.143 71.071 68.868 0.100 0.000 0.960 256 T HN 0.274 nan 8.240 nan 0.000 0.441 257 L N 3.425 124.538 121.223 -0.184 0.000 2.276 257 L HA 0.560 4.572 4.340 -0.547 0.000 0.286 257 L C 0.072 176.863 176.870 -0.132 0.000 1.061 257 L CA 0.120 54.763 54.840 -0.329 0.000 0.807 257 L CB 0.367 42.000 42.059 -0.711 0.000 1.177 257 L HN 0.930 nan 8.230 nan 0.000 0.429 258 E N 2.105 122.245 120.200 -0.101 0.000 2.408 258 E HA 0.452 4.474 4.350 -0.547 0.000 0.275 258 E C -1.552 175.018 176.600 -0.050 0.000 0.935 258 E CA -1.014 55.362 56.400 -0.041 0.000 0.775 258 E CB 1.453 31.146 29.700 -0.012 0.000 1.277 258 E HN 0.529 nan 8.360 nan 0.000 0.455 259 D N 0.560 120.947 120.400 -0.021 0.000 2.433 259 D HA -0.010 4.302 4.640 -0.547 0.000 0.255 259 D C 1.084 177.373 176.300 -0.019 0.000 1.226 259 D CA 0.007 53.993 54.000 -0.023 0.000 1.015 259 D CB 0.794 41.594 40.800 -0.001 0.000 1.091 259 D HN 0.443 nan 8.370 nan 0.000 0.527 260 S N -0.914 114.775 115.700 -0.018 0.000 2.442 260 S HA -0.137 4.004 4.470 -0.547 0.000 0.236 260 S C 1.512 176.106 174.600 -0.010 0.000 1.007 260 S CA 0.850 59.041 58.200 -0.015 0.000 0.965 260 S CB -0.525 62.666 63.200 -0.015 0.000 0.773 260 S HN 0.383 nan 8.310 nan 0.000 0.504 261 S N 0.294 115.990 115.700 -0.006 0.000 2.556 261 S HA 0.494 4.636 4.470 -0.547 0.000 0.216 261 S C 1.381 175.980 174.600 -0.002 0.000 0.970 261 S CA 0.260 58.458 58.200 -0.003 0.000 0.912 261 S CB 0.276 63.476 63.200 -0.001 0.000 0.790 261 S HN 1.032 nan 8.310 nan 0.000 0.504 262 G N 2.136 110.935 108.800 -0.001 0.000 2.176 262 G HA2 -0.206 3.425 3.960 -0.547 0.000 0.232 262 G HA3 -0.206 3.425 3.960 -0.547 0.000 0.232 262 G C -0.192 174.712 174.900 0.008 0.000 0.986 262 G CA -0.586 44.515 45.100 0.002 0.000 0.643 262 G HN 0.444 nan 8.290 nan 0.000 0.522 263 N N 0.347 119.054 118.700 0.011 0.000 2.518 263 N HA 0.317 4.728 4.740 -0.547 0.000 0.266 263 N C 0.328 175.861 175.510 0.038 0.000 1.196 263 N CA -0.268 52.794 53.050 0.021 0.000 0.947 263 N CB 1.526 40.027 38.487 0.024 0.000 1.098 263 N HN 0.330 nan 8.380 nan 0.000 0.450 264 L N 2.782 124.036 121.223 0.052 0.000 2.462 264 L HA 0.027 4.039 4.340 -0.547 0.000 0.272 264 L C 0.724 177.699 176.870 0.175 0.000 1.166 264 L CA 0.608 55.508 54.840 0.100 0.000 0.880 264 L CB 0.155 42.261 42.059 0.078 0.000 1.142 264 L HN 0.551 nan 8.230 nan 0.000 0.473 265 L N 4.531 125.854 121.223 0.166 0.000 2.609 265 L HA 0.518 4.529 4.340 -0.547 0.000 0.230 265 L C 0.875 177.845 176.870 0.167 0.000 1.064 265 L CA 0.294 55.244 54.840 0.183 0.000 0.873 265 L CB 0.126 42.240 42.059 0.092 0.000 1.139 265 L HN 0.799 nan 8.230 nan 0.000 0.490 266 G N 0.098 109.013 108.800 0.191 0.000 2.579 266 G HA2 0.533 4.164 3.960 -0.547 0.000 0.292 266 G HA3 0.533 4.164 3.960 -0.547 0.000 0.292 266 G C -1.930 173.229 174.900 0.432 0.000 1.484 266 G CA -0.514 44.747 45.100 0.269 0.000 0.813 266 G HN -0.101 nan 8.290 nan 0.000 0.515 267 R N 0.733 121.561 120.500 0.547 0.000 2.584 267 R HA 0.528 4.540 4.340 -0.547 0.000 0.276 267 R C -1.507 174.987 176.300 0.324 0.000 1.046 267 R CA -0.743 55.621 56.100 0.440 0.000 0.906 267 R CB 1.643 32.127 30.300 0.308 0.000 1.215 267 R HN 0.609 nan 8.270 nan 0.000 0.449 268 N N 0.294 119.155 118.700 0.268 0.000 2.774 268 N HA 0.461 4.872 4.740 -0.547 0.000 0.264 268 N C -1.679 173.937 175.510 0.176 0.000 1.415 268 N CA -0.516 52.611 53.050 0.128 0.000 0.815 268 N CB 2.379 40.822 38.487 -0.073 0.000 1.514 268 N HN 0.707 nan 8.380 nan 0.000 0.523 269 S N -0.545 115.271 115.700 0.194 0.000 2.565 269 S HA 0.819 4.961 4.470 -0.547 0.000 0.269 269 S C -1.554 173.218 174.600 0.286 0.000 1.153 269 S CA -0.904 57.378 58.200 0.137 0.000 0.835 269 S CB 1.389 64.610 63.200 0.035 0.000 1.122 269 S HN 0.485 nan 8.310 nan 0.000 0.462 270 F N -1.326 118.693 119.950 0.114 0.000 2.641 270 F HA 0.741 4.943 4.527 -0.542 0.000 0.308 270 F C -0.680 175.128 175.800 0.013 0.000 1.105 270 F CA -1.066 56.991 58.000 0.095 0.000 0.964 270 F CB 0.760 39.846 39.000 0.144 0.000 1.294 270 F HN 0.640 nan 8.300 nan 0.000 0.442 271 E N 1.441 121.695 120.200 0.089 0.000 2.373 271 E HA 0.564 4.585 4.350 -0.547 0.000 0.263 271 E C -1.092 175.475 176.600 -0.055 0.000 1.073 271 E CA -0.767 55.599 56.400 -0.058 0.000 0.894 271 E CB 2.013 31.662 29.700 -0.086 0.000 1.008 271 E HN 0.481 nan 8.360 nan 0.000 0.420 272 V N 2.236 122.040 119.914 -0.182 0.000 2.709 272 V HA 0.403 4.195 4.120 -0.547 0.000 0.308 272 V C -0.417 175.485 176.094 -0.320 0.000 1.062 272 V CA -0.846 61.295 62.300 -0.266 0.000 0.901 272 V CB 1.911 33.501 31.823 -0.389 0.000 1.003 272 V HN 0.579 nan 8.190 nan 0.000 0.425 273 R N 2.934 123.194 120.500 -0.400 0.000 2.439 273 R HA 0.747 4.758 4.340 -0.547 0.000 0.310 273 R C -1.770 174.430 176.300 -0.167 0.000 0.955 273 R CA -0.418 55.520 56.100 -0.271 0.000 0.853 273 R CB 1.958 32.072 30.300 -0.310 0.000 1.171 273 R HN 0.557 nan 8.270 nan 0.000 0.449 274 V N 5.437 125.290 119.914 -0.102 0.000 2.350 274 V HA 0.414 4.206 4.120 -0.547 0.000 0.276 274 V C 0.133 176.242 176.094 0.024 0.000 1.028 274 V CA -0.488 61.788 62.300 -0.040 0.000 0.860 274 V CB 0.440 32.249 31.823 -0.023 0.000 0.990 274 V HN 0.996 nan 8.190 nan 0.000 0.453 275 C N 2.530 121.863 119.300 0.055 0.000 3.332 275 C HA 0.879 5.011 4.460 -0.547 0.000 0.329 275 C C 1.438 176.470 174.990 0.070 0.000 1.434 275 C CA -0.149 58.913 59.018 0.072 0.000 1.314 275 C CB 1.331 29.132 27.740 0.101 0.000 1.664 275 C HN 0.854 nan 8.230 nan 0.000 0.457 276 A N -0.628 122.229 122.820 0.063 0.000 1.898 276 A HA 0.144 4.136 4.320 -0.547 0.000 0.216 276 A C 0.973 178.585 177.584 0.046 0.000 1.181 276 A CA 1.786 53.854 52.037 0.053 0.000 0.620 276 A CB -0.691 18.337 19.000 0.046 0.000 0.819 276 A HN 1.156 nan 8.150 nan 0.000 0.442 277 C N -0.552 118.776 119.300 0.046 0.000 3.002 277 C HA 0.411 4.542 4.460 -0.547 0.000 0.248 277 C C -1.765 173.241 174.990 0.027 0.000 1.153 277 C CA -0.875 58.160 59.018 0.030 0.000 1.502 277 C CB 0.545 28.294 27.740 0.015 0.000 1.805 277 C HN 0.364 nan 8.230 nan 0.000 0.450 278 P HA -0.105 nan 4.420 nan 0.000 0.215 278 P C 1.762 179.010 177.300 -0.087 0.000 1.153 278 P CA 1.863 65.004 63.100 0.069 0.000 0.853 278 P CB 0.192 31.959 31.700 0.111 0.000 0.788 279 G N -0.043 108.722 108.800 -0.059 0.000 2.418 279 G HA2 -0.284 3.348 3.960 -0.547 0.000 0.217 279 G HA3 -0.284 3.348 3.960 -0.547 0.000 0.217 279 G C 1.774 176.587 174.900 -0.144 0.000 1.158 279 G CA 0.699 45.746 45.100 -0.089 0.000 0.771 279 G HN 0.236 nan 8.290 nan 0.000 0.545 280 R N 0.292 120.733 120.500 -0.098 0.000 2.075 280 R HA -0.063 3.949 4.340 -0.547 0.000 0.232 280 R C 1.888 178.105 176.300 -0.138 0.000 1.126 280 R CA 1.646 57.690 56.100 -0.093 0.000 0.963 280 R CB -0.281 29.992 30.300 -0.044 0.000 0.858 280 R HN 0.169 nan 8.270 nan 0.000 0.435 281 D N 0.069 120.380 120.400 -0.149 0.000 2.178 281 D HA -0.145 4.167 4.640 -0.547 0.000 0.202 281 D C 1.889 177.910 176.300 -0.464 0.000 0.974 281 D CA 0.831 54.745 54.000 -0.143 0.000 0.841 281 D CB -0.207 40.636 40.800 0.071 0.000 0.953 281 D HN 0.258 nan 8.370 nan 0.000 0.478 282 R N 0.812 120.731 120.500 -0.969 0.000 2.081 282 R HA -0.059 3.953 4.340 -0.547 0.000 0.235 282 R C 2.118 178.119 176.300 -0.499 0.000 1.131 282 R CA 1.025 56.356 56.100 -1.282 0.000 0.960 282 R CB 0.087 29.705 30.300 -1.136 0.000 0.856 282 R HN 0.072 nan 8.270 nan 0.000 0.436 283 R N -0.586 119.724 120.500 -0.317 0.000 2.081 283 R HA -0.080 3.932 4.340 -0.547 0.000 0.235 283 R C 2.310 178.535 176.300 -0.125 0.000 1.131 283 R CA 2.108 58.103 56.100 -0.174 0.000 0.960 283 R CB -0.406 29.819 30.300 -0.124 0.000 0.856 283 R HN 0.270 nan 8.270 nan 0.000 0.436 284 T N 0.823 115.307 114.554 -0.116 0.000 2.708 284 T HA -0.143 3.879 4.350 -0.547 0.000 0.266 284 T C 1.514 176.191 174.700 -0.039 0.000 1.037 284 T CA 1.394 63.458 62.100 -0.061 0.000 1.146 284 T CB -0.108 68.737 68.868 -0.038 0.000 0.865 284 T HN 0.381 nan 8.240 nan 0.000 0.435 285 E N 0.610 120.789 120.200 -0.035 0.000 2.208 285 E HA -0.087 3.935 4.350 -0.547 0.000 0.193 285 E C 2.295 178.897 176.600 0.003 0.000 0.988 285 E CA 0.734 57.151 56.400 0.027 0.000 0.828 285 E CB -0.016 29.775 29.700 0.152 0.000 0.763 285 E HN 0.596 nan 8.360 nan 0.000 0.478 286 E N 0.536 120.711 120.200 -0.042 0.000 2.076 286 E HA -0.076 3.946 4.350 -0.547 0.000 0.190 286 E C 1.279 177.857 176.600 -0.036 0.000 0.979 286 E CA 0.903 57.276 56.400 -0.044 0.000 0.807 286 E CB 0.156 29.811 29.700 -0.076 0.000 0.761 286 E HN 0.240 nan 8.360 nan 0.000 0.454 287 E N 0.000 120.175 120.200 -0.041 0.000 2.725 287 E HA 0.000 4.022 4.350 -0.547 0.000 0.291 287 E CA 0.000 56.381 56.400 -0.031 0.000 0.976 287 E CB 0.000 29.679 29.700 -0.036 0.000 0.812 287 E HN 0.000 nan 8.360 nan 0.000 0.440