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 3oyc_1_B DATA FIRST_RESID 116 DATA SEQUENCE DRPQKPFDKF FIDYIGPLPP SQGYLYVLVV VDGMTGFTWL YPTKAPSTSA DATA SEQUENCE TVKSLNVLTS IAIPKVIHSD QGAAFTSSTF AEWAKERGIH LEFSTPYHPQ DATA SEQUENCE SSGKVERKNS DIKRLLTKLL VGRPTKWYDL LPVVQLALNN TYSPVLKYTP DATA SEQUENCE HQLLFGIDSN TPFANQDTLD LTREEELSLL QEIR 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 116 D HA 0.000 nan 4.640 nan 0.000 0.175 116 D C 0.000 176.303 176.300 0.005 0.000 2.045 116 D CA 0.000 54.003 54.000 0.005 0.000 0.868 116 D CB 0.000 40.804 40.800 0.007 0.000 0.688 117 R N 2.023 122.525 120.500 0.004 0.000 2.594 117 R HA 0.709 5.048 4.340 -0.002 0.000 0.272 117 R C -2.026 174.278 176.300 0.008 0.000 1.074 117 R CA -1.070 55.033 56.100 0.005 0.000 1.105 117 R CB -0.457 29.845 30.300 0.003 0.000 1.008 117 R HN 0.059 nan 8.270 nan 0.000 0.472 118 P HA -0.044 nan 4.420 nan 0.000 0.269 118 P C -0.887 176.418 177.300 0.009 0.000 1.209 118 P CA -0.331 62.774 63.100 0.009 0.000 0.776 118 P CB 0.565 32.270 31.700 0.007 0.000 0.876 119 Q N 2.044 121.851 119.800 0.013 0.000 2.337 119 Q HA 0.091 4.430 4.340 -0.002 0.000 0.270 119 Q C -0.362 175.640 176.000 0.003 0.000 1.002 119 Q CA 0.350 56.163 55.803 0.017 0.000 0.888 119 Q CB 0.410 29.164 28.738 0.026 0.000 1.222 119 Q HN 0.217 nan 8.270 nan 0.000 0.400 120 K N 3.599 123.999 120.400 -0.001 0.000 2.443 120 K HA 0.535 4.854 4.320 -0.002 0.000 0.251 120 K C -2.630 173.928 176.600 -0.070 0.000 0.972 120 K CA -2.254 54.012 56.287 -0.034 0.000 0.833 120 K CB 1.367 33.857 32.500 -0.016 0.000 1.317 120 K HN 0.420 nan 8.250 nan 0.000 0.441 121 P HA 0.156 nan 4.420 nan 0.000 0.269 121 P C -0.371 176.681 177.300 -0.414 0.000 1.209 121 P CA 0.235 63.077 63.100 -0.429 0.000 0.776 121 P CB 0.052 31.253 31.700 -0.831 0.000 0.876 122 F N -1.238 118.827 119.950 0.191 0.000 2.619 122 F HA -0.285 4.241 4.527 -0.002 0.000 0.425 122 F C 1.331 177.067 175.800 -0.108 0.000 0.575 122 F CA 0.445 58.442 58.000 -0.006 0.000 1.289 122 F CB -1.884 37.078 39.000 -0.065 0.000 1.859 122 F HN 0.261 nan 8.300 nan 0.000 0.280 123 D N 0.816 121.278 120.400 0.104 0.000 2.123 123 D HA -0.059 4.580 4.640 -0.002 0.000 0.196 123 D C 0.928 177.236 176.300 0.013 0.000 0.992 123 D CA 1.896 55.923 54.000 0.045 0.000 0.833 123 D CB 0.082 40.911 40.800 0.049 0.000 0.954 123 D HN 0.424 nan 8.370 nan 0.000 0.455 124 K N -0.805 119.643 120.400 0.080 0.000 2.561 124 K HA 0.212 4.531 4.320 -0.002 0.000 0.254 124 K C -1.832 174.945 176.600 0.295 0.000 0.942 124 K CA -0.541 55.758 56.287 0.021 0.000 0.818 124 K CB 1.166 33.616 32.500 -0.084 0.000 1.306 124 K HN -0.305 nan 8.250 nan 0.000 0.435 125 F N 3.665 123.552 119.950 -0.106 0.000 2.444 125 F HA 0.481 5.006 4.527 -0.002 0.000 0.342 125 F C -0.506 175.208 175.800 -0.143 0.000 1.121 125 F CA -1.136 56.873 58.000 0.015 0.000 0.997 125 F CB 0.929 39.965 39.000 0.059 0.000 1.130 125 F HN 0.327 nan 8.300 nan 0.000 0.454 126 F N 4.887 124.957 119.950 0.199 0.000 2.405 126 F HA 0.525 5.051 4.527 -0.002 0.000 0.355 126 F C 0.458 176.282 175.800 0.039 0.000 1.121 126 F CA -0.794 57.266 58.000 0.100 0.000 1.112 126 F CB 0.973 39.991 39.000 0.030 0.000 1.126 126 F HN 0.280 nan 8.300 nan 0.000 0.481 127 I N -0.161 120.452 120.570 0.072 0.000 2.693 127 I HA 0.863 5.031 4.170 -0.002 0.000 0.303 127 I C -1.297 174.722 176.117 -0.164 0.000 1.025 127 I CA -0.574 60.668 61.300 -0.097 0.000 1.086 127 I CB 2.237 40.082 38.000 -0.259 0.000 1.268 127 I HN 0.394 nan 8.210 nan 0.000 0.440 128 D N 2.079 122.416 120.400 -0.106 0.000 2.694 128 D HA 0.425 5.064 4.640 -0.002 0.000 0.260 128 D C -1.909 174.413 176.300 0.036 0.000 1.250 128 D CA -0.337 53.696 54.000 0.056 0.000 0.763 128 D CB 1.654 42.525 40.800 0.118 0.000 1.311 128 D HN 0.551 nan 8.370 nan 0.000 0.420 129 Y N 0.380 120.853 120.300 0.289 0.000 2.419 129 Y HA 0.663 5.212 4.550 -0.001 0.000 0.328 129 Y C 0.083 176.091 175.900 0.180 0.000 1.162 129 Y CA -0.611 57.628 58.100 0.231 0.000 1.174 129 Y CB 1.532 40.110 38.460 0.196 0.000 1.228 129 Y HN 0.182 nan 8.280 nan 0.000 0.473 130 I N 2.044 122.839 120.570 0.374 0.000 2.466 130 I HA 0.688 4.857 4.170 -0.002 0.000 0.289 130 I C 0.033 176.221 176.117 0.118 0.000 1.026 130 I CA -0.208 61.196 61.300 0.174 0.000 1.078 130 I CB 1.708 39.730 38.000 0.037 0.000 1.249 130 I HN 0.806 nan 8.210 nan 0.000 0.429 131 G N 6.200 114.993 108.800 -0.011 0.000 2.369 131 G HA2 0.108 4.067 3.960 -0.002 0.000 0.295 131 G HA3 0.108 4.067 3.960 -0.002 0.000 0.295 131 G C -3.261 171.465 174.900 -0.290 0.000 1.298 131 G CA -0.997 43.901 45.100 -0.336 0.000 0.940 131 G HN 0.342 nan 8.290 nan 0.000 0.536 132 P HA 0.559 nan 4.420 nan 0.000 0.269 132 P C -0.114 176.940 177.300 -0.410 0.000 1.209 132 P CA -0.187 62.452 63.100 -0.767 0.000 0.776 132 P CB 0.574 32.047 31.700 -0.378 0.000 0.876 133 L N 3.303 124.315 121.223 -0.351 0.000 2.298 133 L HA 0.555 4.894 4.340 -0.002 0.000 0.268 133 L C -2.221 174.659 176.870 0.016 0.000 1.010 133 L CA -2.619 52.102 54.840 -0.199 0.000 0.812 133 L CB 1.059 42.875 42.059 -0.405 0.000 1.331 133 L HN 0.175 nan 8.230 nan 0.000 0.450 134 P HA 0.140 nan 4.420 nan 0.000 0.268 134 P C -2.506 175.007 177.300 0.355 0.000 1.204 134 P CA -0.960 62.253 63.100 0.188 0.000 0.768 134 P CB -0.145 31.662 31.700 0.177 0.000 0.842 135 P HA -0.036 nan 4.420 nan 0.000 0.260 135 P C -0.265 177.103 177.300 0.114 0.000 1.172 135 P CA 0.875 64.079 63.100 0.173 0.000 0.760 135 P CB 0.287 32.032 31.700 0.075 0.000 0.773 136 S N 3.235 118.922 115.700 -0.022 0.000 2.707 136 S HA 0.140 4.609 4.470 -0.002 0.000 0.303 136 S C -0.164 174.287 174.600 -0.248 0.000 1.132 136 S CA -0.424 57.581 58.200 -0.324 0.000 1.046 136 S CB 0.109 62.648 63.200 -1.102 0.000 1.004 136 S HN 0.470 nan 8.310 nan 0.000 0.483 137 Q N 2.615 122.288 119.800 -0.212 0.000 2.437 137 Q HA -0.253 4.086 4.340 -0.002 0.000 0.274 137 Q C 0.969 176.877 176.000 -0.154 0.000 1.165 137 Q CA 1.205 56.873 55.803 -0.225 0.000 0.925 137 Q CB -2.224 26.215 28.738 -0.498 0.000 1.327 137 Q HN 1.713 nan 8.270 nan 0.000 0.505 138 G N -1.649 107.075 108.800 -0.127 0.000 2.179 138 G HA2 -0.352 3.607 3.960 -0.002 0.000 0.260 138 G HA3 -0.352 3.607 3.960 -0.002 0.000 0.260 138 G C -0.164 174.601 174.900 -0.225 0.000 0.977 138 G CA 0.448 45.441 45.100 -0.180 0.000 0.641 138 G HN 0.392 nan 8.290 nan 0.000 0.533 139 Y N -0.773 119.519 120.300 -0.013 0.000 2.320 139 Y HA 0.682 5.232 4.550 -0.001 0.000 0.324 139 Y C 1.533 177.626 175.900 0.321 0.000 1.190 139 Y CA -0.465 57.724 58.100 0.148 0.000 1.215 139 Y CB 1.295 39.851 38.460 0.160 0.000 1.221 139 Y HN -0.027 nan 8.280 nan 0.000 0.486 140 L N 0.745 122.302 121.223 0.557 0.000 2.766 140 L HA 0.257 4.596 4.340 -0.002 0.000 0.241 140 L C -0.752 176.235 176.870 0.195 0.000 1.080 140 L CA 0.001 55.071 54.840 0.384 0.000 0.909 140 L CB 0.465 42.654 42.059 0.216 0.000 1.277 140 L HN 0.561 nan 8.230 nan 0.000 0.510 141 Y N -1.056 119.460 120.300 0.360 0.000 2.659 141 Y HA 0.622 5.170 4.550 -0.002 0.000 0.333 141 Y C -0.338 175.765 175.900 0.339 0.000 1.064 141 Y CA -1.087 57.159 58.100 0.245 0.000 1.141 141 Y CB 2.120 40.670 38.460 0.150 0.000 1.316 141 Y HN -0.490 nan 8.280 nan 0.000 0.509 142 V N 2.522 122.708 119.914 0.453 0.000 2.525 142 V HA 0.261 4.380 4.120 -0.002 0.000 0.299 142 V C -1.081 175.225 176.094 0.353 0.000 1.034 142 V CA -0.730 61.777 62.300 0.344 0.000 0.863 142 V CB 1.706 33.594 31.823 0.109 0.000 0.999 142 V HN 0.469 nan 8.190 nan 0.000 0.423 143 L N 6.633 128.021 121.223 0.275 0.000 2.331 143 L HA 0.581 4.920 4.340 -0.002 0.000 0.278 143 L C -0.303 176.595 176.870 0.046 0.000 1.106 143 L CA 0.489 55.299 54.840 -0.050 0.000 0.824 143 L CB 1.378 43.401 42.059 -0.059 0.000 1.142 143 L HN 0.461 nan 8.230 nan 0.000 0.443 144 V N 5.991 125.897 119.914 -0.013 0.000 2.448 144 V HA 0.538 4.657 4.120 -0.002 0.000 0.295 144 V C -0.514 175.611 176.094 0.050 0.000 1.025 144 V CA -0.658 61.656 62.300 0.023 0.000 0.859 144 V CB 1.786 33.615 31.823 0.010 0.000 0.988 144 V HN 0.531 nan 8.190 nan 0.000 0.431 145 V N 5.425 125.407 119.914 0.112 0.000 2.487 145 V HA 0.572 4.691 4.120 -0.002 0.000 0.298 145 V C -0.450 175.746 176.094 0.170 0.000 1.028 145 V CA -0.617 61.772 62.300 0.149 0.000 0.860 145 V CB 1.978 33.907 31.823 0.178 0.000 0.991 145 V HN 0.570 nan 8.190 nan 0.000 0.427 146 V N 3.227 123.226 119.914 0.142 0.000 2.483 146 V HA 0.342 4.461 4.120 -0.002 0.000 0.297 146 V C -0.380 175.834 176.094 0.200 0.000 1.027 146 V CA -0.611 61.761 62.300 0.120 0.000 0.855 146 V CB 1.988 33.848 31.823 0.061 0.000 0.995 146 V HN 1.004 nan 8.190 nan 0.000 0.424 147 D N 3.711 124.213 120.400 0.171 0.000 2.425 147 D HA 0.297 4.936 4.640 -0.002 0.000 0.247 147 D C 1.333 177.797 176.300 0.274 0.000 1.147 147 D CA 0.911 55.081 54.000 0.284 0.000 0.879 147 D CB 1.858 42.833 40.800 0.292 0.000 1.179 147 D HN 0.571 nan 8.370 nan 0.000 0.456 148 G N 3.483 112.516 108.800 0.389 0.000 2.402 148 G HA2 -0.243 3.716 3.960 -0.002 0.000 0.216 148 G HA3 -0.243 3.716 3.960 -0.002 0.000 0.216 148 G C 1.281 176.277 174.900 0.160 0.000 1.162 148 G CA 0.337 45.657 45.100 0.367 0.000 0.777 148 G HN 0.531 nan 8.290 nan 0.000 0.539 149 M N 1.727 121.400 119.600 0.122 0.000 2.123 149 M HA -0.040 4.439 4.480 -0.002 0.000 0.263 149 M C 2.614 178.918 176.300 0.007 0.000 1.069 149 M CA 2.244 57.570 55.300 0.043 0.000 1.133 149 M CB -0.813 31.794 32.600 0.010 0.000 1.356 149 M HN 0.370 nan 8.290 nan 0.000 0.415 150 T N -3.432 111.120 114.554 -0.003 0.000 3.051 150 T HA 0.266 4.615 4.350 -0.002 0.000 0.255 150 T C 1.473 176.167 174.700 -0.010 0.000 1.085 150 T CA 1.011 63.095 62.100 -0.027 0.000 1.109 150 T CB -0.180 68.637 68.868 -0.086 0.000 0.921 150 T HN 0.612 nan 8.240 nan 0.000 0.488 151 G N 0.966 109.764 108.800 -0.003 0.000 2.162 151 G HA2 -0.257 3.702 3.960 -0.002 0.000 0.260 151 G HA3 -0.257 3.702 3.960 -0.002 0.000 0.260 151 G C -0.076 174.763 174.900 -0.101 0.000 0.976 151 G CA 0.023 45.093 45.100 -0.050 0.000 0.655 151 G HN 0.636 nan 8.290 nan 0.000 0.533 152 F N 2.297 122.089 119.950 -0.264 0.000 2.572 152 F HA 0.473 4.999 4.527 -0.002 0.000 0.370 152 F C 0.855 176.319 175.800 -0.559 0.000 1.103 152 F CA 1.245 58.956 58.000 -0.481 0.000 1.286 152 F CB 0.859 39.452 39.000 -0.679 0.000 1.105 152 F HN 0.022 nan 8.300 nan 0.000 0.583 153 T N 5.926 119.939 114.554 -0.902 0.000 2.812 153 T HA 0.273 4.622 4.350 -0.002 0.000 0.282 153 T C -1.031 173.288 174.700 -0.634 0.000 0.990 153 T CA -0.462 61.311 62.100 -0.545 0.000 0.960 153 T CB 0.742 69.362 68.868 -0.415 0.000 0.948 153 T HN 0.428 nan 8.240 nan 0.000 0.438 154 W N 3.496 124.699 121.300 -0.162 0.000 2.632 154 W HA 0.604 5.262 4.660 -0.002 0.000 0.328 154 W C -0.917 175.399 176.519 -0.337 0.000 1.044 154 W CA -0.924 56.286 57.345 -0.224 0.000 1.225 154 W CB 1.347 30.746 29.460 -0.103 0.000 1.396 154 W HN 0.333 nan 8.180 nan 0.000 0.499 155 L N 3.055 124.108 121.223 -0.284 0.000 2.346 155 L HA 0.528 4.867 4.340 -0.002 0.000 0.274 155 L C -1.311 175.226 176.870 -0.554 0.000 1.007 155 L CA -1.095 53.580 54.840 -0.276 0.000 0.818 155 L CB 1.422 43.389 42.059 -0.153 0.000 1.284 155 L HN 0.247 nan 8.230 nan 0.000 0.424 156 Y N 2.321 122.688 120.300 0.111 0.000 2.346 156 Y HA 0.371 4.920 4.550 -0.002 0.000 0.332 156 Y C -2.326 173.678 175.900 0.174 0.000 0.985 156 Y CA -2.575 55.592 58.100 0.112 0.000 1.112 156 Y CB 1.833 40.360 38.460 0.112 0.000 1.170 156 Y HN 0.341 nan 8.280 nan 0.000 0.447 157 P HA 0.144 nan 4.420 nan 0.000 0.276 157 P C -0.319 177.254 177.300 0.456 0.000 1.243 157 P CA -0.010 63.276 63.100 0.311 0.000 0.768 157 P CB 1.410 33.034 31.700 -0.127 0.000 0.856 158 T N -0.399 114.538 114.554 0.638 0.000 2.926 158 T HA 0.421 4.770 4.350 -0.002 0.000 0.289 158 T C 0.822 175.862 174.700 0.568 0.000 1.054 158 T CA -0.805 61.649 62.100 0.589 0.000 1.015 158 T CB 1.940 71.057 68.868 0.414 0.000 1.167 158 T HN 0.172 nan 8.240 nan 0.000 0.526 159 K N -0.160 120.415 120.400 0.292 0.000 2.379 159 K HA 0.552 4.871 4.320 -0.002 0.000 0.194 159 K C 0.492 177.168 176.600 0.126 0.000 1.031 159 K CA 0.180 56.559 56.287 0.153 0.000 1.037 159 K CB 0.522 33.008 32.500 -0.022 0.000 0.824 159 K HN 0.773 nan 8.250 nan 0.000 0.516 160 A N 1.126 123.912 122.820 -0.056 0.000 2.608 160 A HA 0.350 4.668 4.320 -0.002 0.000 0.292 160 A C -2.771 174.300 177.584 -0.854 0.000 1.066 160 A CA -1.089 50.691 52.037 -0.428 0.000 0.676 160 A CB 1.078 19.924 19.000 -0.257 0.000 1.277 160 A HN -0.156 nan 8.150 nan 0.000 0.413 161 P HA 0.152 nan 4.420 nan 0.000 0.226 161 P C 0.064 176.881 177.300 -0.805 0.000 1.758 161 P CA 0.268 62.452 63.100 -1.528 0.000 0.896 161 P CB -0.520 30.359 31.700 -1.368 0.000 1.784 162 S N -1.660 113.741 115.700 -0.498 0.000 2.693 162 S HA 0.298 4.767 4.470 -0.002 0.000 0.276 162 S C 1.412 175.896 174.600 -0.194 0.000 1.192 162 S CA -0.322 57.704 58.200 -0.290 0.000 0.994 162 S CB 0.310 63.394 63.200 -0.195 0.000 1.012 162 S HN 0.005 nan 8.310 nan 0.000 0.550 163 T N 1.626 116.089 114.554 -0.151 0.000 2.720 163 T HA -0.155 4.194 4.350 -0.002 0.000 0.268 163 T C 2.133 176.807 174.700 -0.044 0.000 1.037 163 T CA 1.875 63.924 62.100 -0.084 0.000 1.144 163 T CB -0.670 68.194 68.868 -0.007 0.000 0.864 163 T HN 0.743 nan 8.240 nan 0.000 0.444 164 S N 1.446 117.121 115.700 -0.043 0.000 2.353 164 S HA -0.128 4.341 4.470 -0.002 0.000 0.222 164 S C 2.395 176.983 174.600 -0.020 0.000 1.035 164 S CA 1.508 59.693 58.200 -0.025 0.000 1.025 164 S CB -0.602 62.584 63.200 -0.023 0.000 0.902 164 S HN 0.518 nan 8.310 nan 0.000 0.440 165 A N 0.212 123.024 122.820 -0.013 0.000 2.015 165 A HA 0.016 4.335 4.320 -0.002 0.000 0.219 165 A C 2.345 179.976 177.584 0.079 0.000 1.163 165 A CA 2.014 54.080 52.037 0.047 0.000 0.646 165 A CB -1.311 17.721 19.000 0.053 0.000 0.806 165 A HN 0.626 nan 8.150 nan 0.000 0.448 166 T N -0.606 113.983 114.554 0.058 0.000 2.732 166 T HA -0.082 4.267 4.350 -0.002 0.000 0.261 166 T C 1.905 176.516 174.700 -0.149 0.000 1.040 166 T CA 1.423 63.532 62.100 0.016 0.000 1.145 166 T CB -0.395 68.448 68.868 -0.042 0.000 0.866 166 T HN 0.126 nan 8.240 nan 0.000 0.427 167 V N 1.584 121.374 119.914 -0.208 0.000 2.287 167 V HA -0.234 3.885 4.120 -0.002 0.000 0.248 167 V C 2.484 178.449 176.094 -0.215 0.000 1.053 167 V CA 1.757 63.803 62.300 -0.423 0.000 1.027 167 V CB -0.497 31.124 31.823 -0.335 0.000 0.646 167 V HN 0.452 nan 8.190 nan 0.000 0.447 168 K N -0.208 120.139 120.400 -0.088 0.000 2.032 168 K HA -0.170 4.149 4.320 -0.002 0.000 0.209 168 K C 2.403 178.953 176.600 -0.084 0.000 1.048 168 K CA 1.920 58.187 56.287 -0.033 0.000 0.927 168 K CB -0.347 32.164 32.500 0.018 0.000 0.712 168 K HN 0.392 nan 8.250 nan 0.000 0.441 169 S N 1.135 116.758 115.700 -0.128 0.000 2.355 169 S HA -0.034 4.435 4.470 -0.002 0.000 0.222 169 S C 1.835 176.147 174.600 -0.480 0.000 1.031 169 S CA 0.919 58.923 58.200 -0.327 0.000 0.993 169 S CB -0.145 62.935 63.200 -0.198 0.000 0.859 169 S HN 0.194 nan 8.310 nan 0.000 0.453 170 L N 1.709 122.768 121.223 -0.273 0.000 2.362 170 L HA -0.046 4.293 4.340 -0.002 0.000 0.219 170 L C 1.960 178.864 176.870 0.057 0.000 1.134 170 L CA 0.510 55.272 54.840 -0.131 0.000 0.807 170 L CB -0.569 41.413 42.059 -0.129 0.000 0.927 170 L HN 0.255 nan 8.230 nan 0.000 0.447 171 N N -0.217 118.507 118.700 0.041 0.000 2.188 171 N HA -0.121 4.618 4.740 -0.002 0.000 0.184 171 N C 1.889 177.418 175.510 0.031 0.000 1.018 171 N CA 1.023 54.157 53.050 0.139 0.000 0.858 171 N CB -0.193 38.376 38.487 0.137 0.000 0.989 171 N HN 0.073 nan 8.380 nan 0.000 0.426 172 V N 1.358 121.227 119.914 -0.076 0.000 2.237 172 V HA -0.198 3.921 4.120 -0.002 0.000 0.245 172 V C 2.399 178.463 176.094 -0.049 0.000 1.046 172 V CA 1.269 63.528 62.300 -0.068 0.000 1.007 172 V CB -0.729 31.018 31.823 -0.127 0.000 0.638 172 V HN 0.207 nan 8.190 nan 0.000 0.445 173 L N 1.175 122.315 121.223 -0.137 0.000 2.042 173 L HA -0.178 4.161 4.340 -0.002 0.000 0.210 173 L C 2.502 179.338 176.870 -0.057 0.000 1.076 173 L CA 2.830 57.615 54.840 -0.091 0.000 0.749 173 L CB -1.052 40.933 42.059 -0.124 0.000 0.893 173 L HN 0.623 nan 8.230 nan 0.000 0.432 174 T N -3.769 110.789 114.554 0.006 0.000 3.160 174 T HA -0.011 4.338 4.350 -0.002 0.000 0.257 174 T C 1.612 176.284 174.700 -0.046 0.000 1.147 174 T CA 0.655 62.749 62.100 -0.010 0.000 1.064 174 T CB -0.731 68.167 68.868 0.050 0.000 0.949 174 T HN 0.521 nan 8.240 nan 0.000 0.526 175 S N -0.252 115.435 115.700 -0.021 0.000 2.575 175 S HA 0.314 4.783 4.470 -0.002 0.000 0.215 175 S C 1.433 176.020 174.600 -0.021 0.000 0.966 175 S CA -0.418 57.769 58.200 -0.021 0.000 0.911 175 S CB -0.530 62.673 63.200 0.006 0.000 0.780 175 S HN 0.573 nan 8.310 nan 0.000 0.514 176 I N 0.694 121.247 120.570 -0.028 0.000 3.136 176 I HA 0.473 4.642 4.170 -0.002 0.000 0.262 176 I C 0.934 176.995 176.117 -0.093 0.000 1.132 176 I CA 0.339 61.633 61.300 -0.011 0.000 1.450 176 I CB 0.441 38.479 38.000 0.062 0.000 1.315 176 I HN 0.388 nan 8.210 nan 0.000 0.460 177 A N 1.026 123.751 122.820 -0.158 0.000 2.520 177 A HA 0.742 5.061 4.320 -0.002 0.000 0.298 177 A C -1.126 176.255 177.584 -0.338 0.000 1.051 177 A CA -0.360 51.452 52.037 -0.374 0.000 0.690 177 A CB 1.257 19.930 19.000 -0.545 0.000 1.281 177 A HN 0.115 nan 8.150 nan 0.000 0.402 178 I N 3.445 123.749 120.570 -0.443 0.000 2.354 178 I HA 0.400 4.569 4.170 -0.002 0.000 0.292 178 I C -2.073 173.741 176.117 -0.504 0.000 0.989 178 I CA -2.009 59.057 61.300 -0.390 0.000 1.188 178 I CB 2.197 40.010 38.000 -0.312 0.000 1.342 178 I HN 0.472 nan 8.210 nan 0.000 0.457 179 P HA 0.257 nan 4.420 nan 0.000 0.282 179 P C -0.262 176.810 177.300 -0.380 0.000 1.249 179 P CA -0.583 62.069 63.100 -0.746 0.000 0.806 179 P CB 1.519 32.473 31.700 -1.243 0.000 0.984 180 K N 0.342 120.600 120.400 -0.238 0.000 2.057 180 K HA 0.058 4.377 4.320 -0.002 0.000 0.206 180 K C 0.427 176.954 176.600 -0.121 0.000 1.050 180 K CA 1.075 57.274 56.287 -0.146 0.000 0.935 180 K CB -0.024 32.427 32.500 -0.080 0.000 0.715 180 K HN 0.271 nan 8.250 nan 0.000 0.439 181 V N 1.674 121.505 119.914 -0.139 0.000 2.686 181 V HA 0.321 4.440 4.120 -0.002 0.000 0.306 181 V C -0.676 175.315 176.094 -0.172 0.000 1.065 181 V CA -0.776 61.455 62.300 -0.114 0.000 0.894 181 V CB 2.119 33.916 31.823 -0.043 0.000 1.004 181 V HN 0.070 nan 8.190 nan 0.000 0.424 182 I N 3.504 123.965 120.570 -0.182 0.000 2.359 182 I HA 0.441 4.610 4.170 -0.002 0.000 0.294 182 I C -0.427 175.529 176.117 -0.269 0.000 0.987 182 I CA -0.467 60.744 61.300 -0.147 0.000 1.225 182 I CB 1.401 39.389 38.000 -0.020 0.000 1.366 182 I HN 0.733 nan 8.210 nan 0.000 0.466 183 H N 5.192 124.015 119.070 -0.412 0.000 2.466 183 H HA 0.639 5.194 4.556 -0.002 0.000 0.338 183 H C -0.707 174.457 175.328 -0.274 0.000 1.091 183 H CA -0.311 55.485 56.048 -0.419 0.000 1.207 183 H CB 1.207 30.594 29.762 -0.626 0.000 1.466 183 H HN 0.649 nan 8.280 nan 0.000 0.493 184 S N 2.769 118.165 115.700 -0.506 0.000 2.638 184 S HA 0.294 4.763 4.470 -0.002 0.000 0.274 184 S C -0.818 173.761 174.600 -0.035 0.000 1.157 184 S CA -0.996 57.072 58.200 -0.220 0.000 0.826 184 S CB 1.542 64.441 63.200 -0.502 0.000 1.139 184 S HN 0.774 nan 8.310 nan 0.000 0.474 185 D N 0.236 120.749 120.400 0.189 0.000 2.356 185 D HA 0.105 4.744 4.640 -0.002 0.000 0.258 185 D C 0.140 176.640 176.300 0.334 0.000 1.279 185 D CA -0.286 53.854 54.000 0.234 0.000 1.016 185 D CB -0.040 40.885 40.800 0.207 0.000 1.107 185 D HN 0.622 nan 8.370 nan 0.000 0.544 186 Q N -0.602 119.294 119.800 0.160 0.000 2.296 186 Q HA 0.269 4.608 4.340 -0.002 0.000 0.273 186 Q C 0.477 176.478 176.000 0.002 0.000 0.900 186 Q CA -0.375 55.450 55.803 0.037 0.000 0.993 186 Q CB 0.411 29.074 28.738 -0.126 0.000 1.132 186 Q HN 0.550 nan 8.270 nan 0.000 0.439 187 G N 0.354 109.215 108.800 0.103 0.000 2.464 187 G HA2 0.091 4.050 3.960 -0.002 0.000 0.231 187 G HA3 0.091 4.050 3.960 -0.002 0.000 0.231 187 G C 1.009 175.761 174.900 -0.248 0.000 1.267 187 G CA 0.325 45.348 45.100 -0.128 0.000 0.863 187 G HN 0.378 nan 8.290 nan 0.000 0.559 188 A N 2.519 125.178 122.820 -0.269 0.000 1.883 188 A HA 0.078 4.397 4.320 -0.002 0.000 0.217 188 A C 2.844 180.264 177.584 -0.273 0.000 1.186 188 A CA 2.602 54.505 52.037 -0.224 0.000 0.624 188 A CB -0.885 18.000 19.000 -0.192 0.000 0.822 188 A HN 1.579 nan 8.150 nan 0.000 0.444 189 A N -1.258 121.283 122.820 -0.465 0.000 2.032 189 A HA -0.058 4.261 4.320 -0.002 0.000 0.221 189 A C 1.712 179.028 177.584 -0.448 0.000 1.165 189 A CA 1.821 53.553 52.037 -0.509 0.000 0.645 189 A CB -0.702 17.899 19.000 -0.666 0.000 0.807 189 A HN 0.535 nan 8.150 nan 0.000 0.453 190 F N -0.471 119.389 119.950 -0.149 0.000 2.714 190 F HA 0.096 4.623 4.527 -0.001 0.000 0.294 190 F C 2.328 178.293 175.800 0.275 0.000 1.120 190 F CA 1.087 59.026 58.000 -0.100 0.000 1.398 190 F CB -0.733 38.292 39.000 0.042 0.000 1.120 190 F HN 0.258 nan 8.300 nan 0.000 0.589 191 T N -3.008 111.652 114.554 0.177 0.000 3.040 191 T HA 0.110 4.459 4.350 -0.002 0.000 0.250 191 T C 0.938 175.672 174.700 0.057 0.000 1.058 191 T CA 0.191 62.298 62.100 0.011 0.000 0.988 191 T CB -0.730 67.992 68.868 -0.244 0.000 0.993 191 T HN 0.111 nan 8.240 nan 0.000 0.519 192 S N 2.274 118.025 115.700 0.085 0.000 2.558 192 S HA 0.095 4.564 4.470 -0.002 0.000 0.287 192 S C 1.562 176.253 174.600 0.151 0.000 1.321 192 S CA -0.016 58.236 58.200 0.087 0.000 1.048 192 S CB 0.915 64.158 63.200 0.072 0.000 0.844 192 S HN 0.532 nan 8.310 nan 0.000 0.512 193 S N 1.913 117.674 115.700 0.101 0.000 2.453 193 S HA -0.096 4.373 4.470 -0.002 0.000 0.231 193 S C 1.611 176.287 174.600 0.126 0.000 1.005 193 S CA 0.919 59.183 58.200 0.107 0.000 0.949 193 S CB -1.255 61.984 63.200 0.065 0.000 0.774 193 S HN 0.814 nan 8.310 nan 0.000 0.510 194 T N 1.960 116.594 114.554 0.132 0.000 2.652 194 T HA -0.061 4.288 4.350 -0.002 0.000 0.267 194 T C 1.258 176.098 174.700 0.233 0.000 1.039 194 T CA 1.565 63.757 62.100 0.152 0.000 1.153 194 T CB -0.686 68.258 68.868 0.127 0.000 0.863 194 T HN 0.455 nan 8.240 nan 0.000 0.428 195 F N 2.091 122.113 119.950 0.120 0.000 2.216 195 F HA 0.016 4.542 4.527 -0.002 0.000 0.300 195 F C 2.410 178.368 175.800 0.262 0.000 1.085 195 F CA 0.660 58.763 58.000 0.172 0.000 1.326 195 F CB -0.634 38.459 39.000 0.154 0.000 1.027 195 F HN 0.145 nan 8.300 nan 0.000 0.497 196 A N -0.460 122.486 122.820 0.210 0.000 1.898 196 A HA -0.167 4.152 4.320 -0.002 0.000 0.216 196 A C 2.089 179.699 177.584 0.043 0.000 1.181 196 A CA 1.630 53.732 52.037 0.108 0.000 0.620 196 A CB -0.770 18.320 19.000 0.151 0.000 0.819 196 A HN 0.365 nan 8.150 nan 0.000 0.442 197 E N -0.739 119.510 120.200 0.082 0.000 2.077 197 E HA -0.213 4.136 4.350 -0.002 0.000 0.193 197 E C 1.641 178.264 176.600 0.038 0.000 0.989 197 E CA 1.438 57.871 56.400 0.054 0.000 0.800 197 E CB -0.536 29.207 29.700 0.072 0.000 0.746 197 E HN 0.707 nan 8.360 nan 0.000 0.452 198 W N 0.870 122.093 121.300 -0.128 0.000 2.318 198 W HA -0.238 4.421 4.660 -0.001 0.000 0.313 198 W C 2.186 178.557 176.519 -0.247 0.000 1.221 198 W CA 2.904 60.145 57.345 -0.173 0.000 1.266 198 W CB -0.576 28.772 29.460 -0.187 0.000 1.150 198 W HN 0.132 nan 8.180 nan 0.000 0.496 199 A N 0.065 122.778 122.820 -0.179 0.000 1.929 199 A HA -0.171 4.148 4.320 -0.002 0.000 0.216 199 A C 2.024 179.407 177.584 -0.335 0.000 1.176 199 A CA 1.770 53.578 52.037 -0.382 0.000 0.628 199 A CB -0.884 17.962 19.000 -0.257 0.000 0.816 199 A HN 0.365 nan 8.150 nan 0.000 0.444 200 K N -0.165 120.115 120.400 -0.201 0.000 2.103 200 K HA -0.193 4.126 4.320 -0.002 0.000 0.207 200 K C 1.856 178.339 176.600 -0.195 0.000 1.048 200 K CA 1.703 57.900 56.287 -0.151 0.000 0.930 200 K CB -0.152 32.300 32.500 -0.078 0.000 0.716 200 K HN 0.626 nan 8.250 nan 0.000 0.444 201 E N -0.211 119.842 120.200 -0.244 0.000 2.153 201 E HA -0.167 4.182 4.350 -0.002 0.000 0.194 201 E C 1.529 177.940 176.600 -0.315 0.000 0.988 201 E CA 1.081 57.330 56.400 -0.252 0.000 0.811 201 E CB 0.125 29.669 29.700 -0.260 0.000 0.746 201 E HN 0.195 nan 8.360 nan 0.000 0.466 202 R N -0.732 119.496 120.500 -0.453 0.000 2.359 202 R HA 0.139 4.478 4.340 -0.002 0.000 0.231 202 R C 0.722 176.828 176.300 -0.322 0.000 0.913 202 R CA 0.433 56.269 56.100 -0.439 0.000 1.075 202 R CB 0.778 30.683 30.300 -0.658 0.000 1.087 202 R HN 0.169 nan 8.270 nan 0.000 0.515 203 G N 1.674 110.320 108.800 -0.255 0.000 2.249 203 G HA2 -0.280 3.679 3.960 -0.002 0.000 0.273 203 G HA3 -0.280 3.679 3.960 -0.002 0.000 0.273 203 G C 0.036 174.830 174.900 -0.177 0.000 1.036 203 G CA -0.006 44.985 45.100 -0.182 0.000 0.824 203 G HN 0.294 nan 8.290 nan 0.000 0.504 204 I N 0.762 121.199 120.570 -0.221 0.000 2.304 204 I HA 0.242 4.411 4.170 -0.002 0.000 0.291 204 I C 0.731 176.779 176.117 -0.115 0.000 1.018 204 I CA -1.087 60.096 61.300 -0.194 0.000 1.260 204 I CB 0.902 38.740 38.000 -0.271 0.000 1.390 204 I HN 0.270 nan 8.210 nan 0.000 0.475 205 H N 7.347 126.324 119.070 -0.154 0.000 2.767 205 H HA 0.337 4.892 4.556 -0.002 0.000 0.316 205 H C -0.827 174.409 175.328 -0.153 0.000 1.059 205 H CA -0.015 55.957 56.048 -0.128 0.000 1.461 205 H CB 0.638 30.337 29.762 -0.104 0.000 1.475 205 H HN 0.454 nan 8.280 nan 0.000 0.531 206 L N 4.839 125.674 121.223 -0.647 0.000 2.350 206 L HA 0.311 4.650 4.340 -0.002 0.000 0.275 206 L C 0.291 176.542 176.870 -1.031 0.000 1.099 206 L CA -0.155 54.266 54.840 -0.698 0.000 0.808 206 L CB 1.009 42.817 42.059 -0.418 0.000 1.149 206 L HN 0.730 nan 8.230 nan 0.000 0.442 207 E N 2.585 122.196 120.200 -0.981 0.000 2.278 207 E HA 0.446 4.795 4.350 -0.002 0.000 0.272 207 E C -1.851 174.177 176.600 -0.954 0.000 0.890 207 E CA -0.578 55.379 56.400 -0.740 0.000 0.770 207 E CB 1.672 31.169 29.700 -0.339 0.000 1.212 207 E HN 0.258 nan 8.360 nan 0.000 0.415 208 F N 1.624 121.425 119.950 -0.248 0.000 2.495 208 F HA 0.316 4.842 4.527 -0.002 0.000 0.327 208 F C 0.646 176.331 175.800 -0.192 0.000 1.103 208 F CA -0.764 57.081 58.000 -0.260 0.000 0.949 208 F CB 1.973 40.914 39.000 -0.099 0.000 1.142 208 F HN 0.304 nan 8.300 nan 0.000 0.457 209 S N -0.041 115.654 115.700 -0.008 0.000 2.592 209 S HA 0.392 4.861 4.470 -0.002 0.000 0.271 209 S C 0.150 174.832 174.600 0.136 0.000 1.326 209 S CA -0.731 57.560 58.200 0.153 0.000 1.024 209 S CB 0.827 64.183 63.200 0.261 0.000 0.921 209 S HN 0.772 nan 8.310 nan 0.000 0.527 210 T N -0.198 114.431 114.554 0.125 0.000 2.900 210 T HA 0.354 4.703 4.350 -0.002 0.000 0.307 210 T C -2.713 172.019 174.700 0.053 0.000 1.065 210 T CA -1.343 60.811 62.100 0.089 0.000 1.105 210 T CB -0.503 68.424 68.868 0.099 0.000 0.979 210 T HN 0.475 nan 8.240 nan 0.000 0.544 211 P HA 0.113 nan 4.420 nan 0.000 0.267 211 P C -0.069 177.202 177.300 -0.048 0.000 1.200 211 P CA 0.010 62.999 63.100 -0.184 0.000 0.772 211 P CB -0.216 31.328 31.700 -0.260 0.000 0.855 212 Y N -1.741 118.593 120.300 0.057 0.000 4.885 212 Y HA -0.339 4.210 4.550 -0.002 0.000 0.251 212 Y C 1.243 177.177 175.900 0.057 0.000 0.969 212 Y CA 1.973 60.104 58.100 0.051 0.000 1.930 212 Y CB -3.092 35.390 38.460 0.037 0.000 1.403 212 Y HN 0.692 nan 8.280 nan 0.000 0.507 213 H N -1.231 117.936 119.070 0.161 0.000 2.340 213 H HA 0.680 5.235 4.556 -0.002 0.000 0.233 213 H C -2.769 172.633 175.328 0.124 0.000 1.435 213 H CA -2.133 53.994 56.048 0.132 0.000 1.389 213 H CB 0.236 30.072 29.762 0.124 0.000 1.491 213 H HN 0.034 nan 8.280 nan 0.000 0.518 214 P HA 0.252 nan 4.420 nan 0.000 0.271 214 P C -0.409 176.970 177.300 0.132 0.000 1.226 214 P CA 0.047 63.235 63.100 0.146 0.000 0.765 214 P CB 1.138 32.913 31.700 0.125 0.000 0.835 215 Q N 1.345 121.252 119.800 0.179 0.000 2.347 215 Q HA 0.726 5.065 4.340 -0.002 0.000 0.271 215 Q C -0.522 175.494 176.000 0.027 0.000 1.064 215 Q CA -0.606 55.256 55.803 0.099 0.000 0.800 215 Q CB 1.898 30.696 28.738 0.100 0.000 1.304 215 Q HN 0.171 nan 8.270 nan 0.000 0.438 216 S N 1.098 116.721 115.700 -0.128 0.000 3.609 216 S HA 0.763 5.232 4.470 -0.002 0.000 0.182 216 S C -0.358 174.033 174.600 -0.348 0.000 0.942 216 S CA 0.115 58.068 58.200 -0.412 0.000 1.310 216 S CB 0.332 63.163 63.200 -0.615 0.000 1.020 216 S HN 0.946 nan 8.310 nan 0.000 0.841 217 S N -0.576 114.878 115.700 -0.410 0.000 2.588 217 S HA 0.623 5.091 4.470 -0.002 0.000 0.269 217 S C 0.893 175.366 174.600 -0.212 0.000 1.157 217 S CA -0.217 57.843 58.200 -0.233 0.000 0.824 217 S CB 0.813 63.895 63.200 -0.197 0.000 1.126 217 S HN 0.605 nan 8.310 nan 0.000 0.464 218 G N 1.340 110.059 108.800 -0.135 0.000 2.529 218 G HA2 -0.283 3.676 3.960 -0.002 0.000 0.219 218 G HA3 -0.283 3.676 3.960 -0.002 0.000 0.219 218 G C 1.130 175.947 174.900 -0.139 0.000 1.177 218 G CA 1.422 46.452 45.100 -0.116 0.000 0.773 218 G HN 0.878 nan 8.290 nan 0.000 0.573 219 K N -0.282 120.033 120.400 -0.142 0.000 2.044 219 K HA -0.106 4.213 4.320 -0.002 0.000 0.210 219 K C 2.621 179.111 176.600 -0.183 0.000 1.049 219 K CA 1.717 57.918 56.287 -0.143 0.000 0.927 219 K CB -0.310 32.119 32.500 -0.118 0.000 0.713 219 K HN 0.218 nan 8.250 nan 0.000 0.443 220 V N 1.265 121.014 119.914 -0.274 0.000 2.379 220 V HA -0.193 3.926 4.120 -0.002 0.000 0.245 220 V C 2.029 177.968 176.094 -0.259 0.000 1.044 220 V CA 1.818 63.910 62.300 -0.347 0.000 1.036 220 V CB -0.420 30.954 31.823 -0.749 0.000 0.664 220 V HN 0.383 nan 8.190 nan 0.000 0.453 221 E N 0.014 120.073 120.200 -0.234 0.000 2.058 221 E HA -0.231 4.118 4.350 -0.002 0.000 0.194 221 E C 2.511 179.040 176.600 -0.118 0.000 0.997 221 E CA 1.327 57.636 56.400 -0.153 0.000 0.801 221 E CB -0.197 29.429 29.700 -0.123 0.000 0.746 221 E HN 0.499 nan 8.360 nan 0.000 0.450 222 R N 0.719 121.147 120.500 -0.119 0.000 2.091 222 R HA -0.175 4.164 4.340 -0.002 0.000 0.238 222 R C 2.354 178.590 176.300 -0.108 0.000 1.136 222 R CA 1.401 57.439 56.100 -0.103 0.000 0.959 222 R CB -0.217 30.021 30.300 -0.103 0.000 0.856 222 R HN -0.083 nan 8.270 nan 0.000 0.437 223 K N 1.020 121.344 120.400 -0.126 0.000 2.026 223 K HA -0.095 4.224 4.320 -0.002 0.000 0.208 223 K C 1.643 178.174 176.600 -0.114 0.000 1.048 223 K CA 1.504 57.715 56.287 -0.128 0.000 0.929 223 K CB -0.304 32.112 32.500 -0.140 0.000 0.713 223 K HN 0.115 nan 8.250 nan 0.000 0.439 224 N N 0.018 118.655 118.700 -0.105 0.000 2.223 224 N HA -0.150 4.589 4.740 -0.002 0.000 0.185 224 N C 1.701 177.170 175.510 -0.069 0.000 1.016 224 N CA 1.366 54.369 53.050 -0.078 0.000 0.863 224 N CB -0.166 38.284 38.487 -0.062 0.000 0.983 224 N HN 0.321 nan 8.380 nan 0.000 0.429 225 S N 1.355 117.013 115.700 -0.071 0.000 2.355 225 S HA -0.132 4.337 4.470 -0.002 0.000 0.222 225 S C 1.316 175.875 174.600 -0.068 0.000 1.031 225 S CA 1.273 59.436 58.200 -0.061 0.000 0.993 225 S CB -0.144 63.020 63.200 -0.059 0.000 0.859 225 S HN 0.131 nan 8.310 nan 0.000 0.453 226 D N 1.358 121.710 120.400 -0.081 0.000 2.133 226 D HA -0.081 4.558 4.640 -0.002 0.000 0.195 226 D C 1.848 178.092 176.300 -0.094 0.000 0.997 226 D CA 1.385 55.332 54.000 -0.088 0.000 0.840 226 D CB -0.470 40.267 40.800 -0.104 0.000 0.947 226 D HN 0.502 nan 8.370 nan 0.000 0.452 227 I N 0.770 121.280 120.570 -0.099 0.000 2.142 227 I HA -0.254 3.915 4.170 -0.002 0.000 0.240 227 I C 2.313 178.377 176.117 -0.089 0.000 1.078 227 I CA 1.154 62.392 61.300 -0.102 0.000 1.343 227 I CB -0.149 37.791 38.000 -0.099 0.000 1.046 227 I HN -0.063 nan 8.210 nan 0.000 0.405 228 K N 0.491 120.846 120.400 -0.075 0.000 2.044 228 K HA -0.195 4.124 4.320 -0.002 0.000 0.210 228 K C 2.318 178.876 176.600 -0.070 0.000 1.049 228 K CA 1.460 57.705 56.287 -0.071 0.000 0.927 228 K CB -0.285 32.184 32.500 -0.052 0.000 0.713 228 K HN 0.302 nan 8.250 nan 0.000 0.443 229 R N 0.576 121.038 120.500 -0.063 0.000 2.066 229 R HA -0.108 4.230 4.340 -0.002 0.000 0.232 229 R C 2.421 178.686 176.300 -0.058 0.000 1.131 229 R CA 0.934 57.001 56.100 -0.055 0.000 0.955 229 R CB -0.521 29.750 30.300 -0.048 0.000 0.851 229 R HN 0.114 nan 8.270 nan 0.000 0.432 230 L N 1.476 122.658 121.223 -0.068 0.000 2.042 230 L HA -0.161 4.178 4.340 -0.002 0.000 0.210 230 L C 2.062 178.894 176.870 -0.063 0.000 1.076 230 L CA 1.587 56.386 54.840 -0.068 0.000 0.749 230 L CB -0.590 41.414 42.059 -0.092 0.000 0.893 230 L HN 0.141 nan 8.230 nan 0.000 0.432 231 L N -1.192 119.983 121.223 -0.080 0.000 1.989 231 L HA -0.283 4.056 4.340 -0.002 0.000 0.211 231 L C 2.371 179.194 176.870 -0.078 0.000 1.071 231 L CA 2.120 56.904 54.840 -0.092 0.000 0.749 231 L CB -1.114 40.857 42.059 -0.146 0.000 0.890 231 L HN 0.329 nan 8.230 nan 0.000 0.431 232 T N -0.841 113.667 114.554 -0.078 0.000 2.665 232 T HA -0.315 4.034 4.350 -0.002 0.000 0.268 232 T C 1.807 176.486 174.700 -0.034 0.000 1.035 232 T CA 1.893 63.957 62.100 -0.060 0.000 1.151 232 T CB -0.277 68.559 68.868 -0.052 0.000 0.862 232 T HN 0.247 nan 8.240 nan 0.000 0.438 233 K N 0.793 121.176 120.400 -0.029 0.000 2.063 233 K HA -0.030 4.289 4.320 -0.002 0.000 0.208 233 K C 2.161 178.761 176.600 -0.000 0.000 1.048 233 K CA 1.262 57.541 56.287 -0.014 0.000 0.928 233 K CB -0.285 32.206 32.500 -0.015 0.000 0.713 233 K HN 0.315 nan 8.250 nan 0.000 0.442 234 L N 0.896 122.120 121.223 0.002 0.000 2.307 234 L HA -0.034 4.305 4.340 -0.002 0.000 0.211 234 L C 2.266 179.165 176.870 0.048 0.000 1.099 234 L CA 0.116 54.971 54.840 0.026 0.000 0.816 234 L CB -0.469 41.608 42.059 0.031 0.000 0.952 234 L HN 0.264 nan 8.230 nan 0.000 0.455 235 L N 0.066 121.311 121.223 0.036 0.000 2.012 235 L HA -0.026 4.313 4.340 -0.002 0.000 0.210 235 L C 1.391 178.293 176.870 0.054 0.000 1.073 235 L CA 0.903 55.780 54.840 0.060 0.000 0.748 235 L CB -1.659 40.401 42.059 0.002 0.000 0.891 235 L HN -0.018 nan 8.230 nan 0.000 0.431 236 V N -0.883 119.046 119.914 0.026 0.000 2.720 236 V HA 0.427 4.546 4.120 -0.002 0.000 0.307 236 V C 1.473 177.586 176.094 0.032 0.000 1.071 236 V CA 0.155 62.470 62.300 0.024 0.000 1.199 236 V CB -0.301 31.528 31.823 0.011 0.000 0.900 236 V HN 1.096 nan 8.190 nan 0.000 0.494 237 G N 4.394 113.214 108.800 0.033 0.000 2.417 237 G HA2 -0.296 3.663 3.960 -0.002 0.000 0.233 237 G HA3 -0.296 3.663 3.960 -0.002 0.000 0.233 237 G C 0.589 175.516 174.900 0.045 0.000 1.103 237 G CA 0.465 45.586 45.100 0.034 0.000 0.647 237 G HN 1.646 nan 8.290 nan 0.000 0.512 238 R N 0.088 120.625 120.500 0.061 0.000 2.701 238 R HA 0.408 4.747 4.340 -0.002 0.000 0.281 238 R C -1.909 174.465 176.300 0.123 0.000 1.367 238 R CA -0.757 55.391 56.100 0.079 0.000 1.510 238 R CB 1.360 31.706 30.300 0.076 0.000 1.306 238 R HN 0.291 nan 8.270 nan 0.000 0.682 239 P HA -0.116 nan 4.420 nan 0.000 0.231 239 P C 0.798 178.272 177.300 0.290 0.000 1.158 239 P CA 1.177 64.377 63.100 0.166 0.000 0.763 239 P CB 0.419 32.181 31.700 0.104 0.000 0.805 240 T N -2.615 112.062 114.554 0.205 0.000 3.010 240 T HA 0.208 4.557 4.350 -0.002 0.000 0.257 240 T C 1.439 176.161 174.700 0.038 0.000 1.020 240 T CA 0.621 62.806 62.100 0.142 0.000 0.938 240 T CB -0.373 68.539 68.868 0.073 0.000 1.049 240 T HN 0.060 nan 8.240 nan 0.000 0.522 241 K N 1.391 121.845 120.400 0.091 0.000 2.440 241 K HA 0.300 4.619 4.320 -0.002 0.000 0.206 241 K C 1.503 178.151 176.600 0.080 0.000 1.025 241 K CA -0.006 56.305 56.287 0.041 0.000 1.135 241 K CB -1.264 31.273 32.500 0.061 0.000 0.856 241 K HN 0.779 nan 8.250 nan 0.000 0.502 242 W N -1.419 119.934 121.300 0.088 0.000 2.467 242 W HA -0.129 4.531 4.660 -0.002 0.000 0.275 242 W C 1.462 178.027 176.519 0.076 0.000 1.239 242 W CA 0.649 58.033 57.345 0.065 0.000 1.266 242 W CB -0.541 28.946 29.460 0.046 0.000 1.112 242 W HN 0.392 nan 8.180 nan 0.000 0.576 243 Y N 3.049 123.017 120.300 -0.554 0.000 2.114 243 Y HA -0.289 4.261 4.550 -0.000 0.000 0.282 243 Y C 2.139 177.948 175.900 -0.152 0.000 1.165 243 Y CA 2.639 60.453 58.100 -0.476 0.000 1.148 243 Y CB -0.671 37.441 38.460 -0.581 0.000 0.972 243 Y HN -0.199 nan 8.280 nan 0.000 0.504 244 D N 0.116 120.560 120.400 0.073 0.000 2.264 244 D HA -0.118 4.521 4.640 -0.002 0.000 0.208 244 D C 1.902 178.197 176.300 -0.009 0.000 0.966 244 D CA 1.175 55.202 54.000 0.045 0.000 0.864 244 D CB -0.066 40.789 40.800 0.091 0.000 0.933 244 D HN 0.448 nan 8.370 nan 0.000 0.499 245 L N 0.125 121.364 121.223 0.027 0.000 2.509 245 L HA 0.073 4.412 4.340 -0.002 0.000 0.222 245 L C 2.301 179.177 176.870 0.010 0.000 1.123 245 L CA -0.049 54.817 54.840 0.043 0.000 0.856 245 L CB 0.044 42.160 42.059 0.095 0.000 0.985 245 L HN -0.034 nan 8.230 nan 0.000 0.456 246 L N 0.374 121.583 121.223 -0.024 0.000 2.013 246 L HA -0.201 4.138 4.340 -0.002 0.000 0.212 246 L C -0.151 176.665 176.870 -0.091 0.000 1.073 246 L CA 1.762 56.567 54.840 -0.058 0.000 0.753 246 L CB -1.827 40.163 42.059 -0.114 0.000 0.890 246 L HN 0.240 nan 8.230 nan 0.000 0.432 247 P HA -0.203 nan 4.420 nan 0.000 0.215 247 P C 1.955 179.228 177.300 -0.046 0.000 1.157 247 P CA 1.368 64.431 63.100 -0.061 0.000 0.874 247 P CB -0.019 31.662 31.700 -0.032 0.000 0.790 248 V N -0.474 119.429 119.914 -0.019 0.000 2.427 248 V HA -0.177 3.942 4.120 -0.002 0.000 0.248 248 V C 2.210 178.251 176.094 -0.088 0.000 1.051 248 V CA 1.631 63.934 62.300 0.005 0.000 1.048 248 V CB -0.938 30.927 31.823 0.069 0.000 0.666 248 V HN -0.119 nan 8.190 nan 0.000 0.456 249 V N -0.032 119.825 119.914 -0.094 0.000 2.282 249 V HA -0.371 3.748 4.120 -0.002 0.000 0.249 249 V C 2.493 178.450 176.094 -0.229 0.000 1.057 249 V CA 2.722 64.934 62.300 -0.146 0.000 1.032 249 V CB -0.802 30.961 31.823 -0.101 0.000 0.645 249 V HN 0.613 nan 8.190 nan 0.000 0.447 250 Q N -0.805 118.866 119.800 -0.216 0.000 2.084 250 Q HA -0.153 4.186 4.340 -0.002 0.000 0.202 250 Q C 2.293 178.087 176.000 -0.343 0.000 0.978 250 Q CA 1.522 57.148 55.803 -0.296 0.000 0.844 250 Q CB -0.201 28.378 28.738 -0.264 0.000 0.898 250 Q HN 0.562 nan 8.270 nan 0.000 0.426 251 L N -0.122 120.951 121.223 -0.250 0.000 2.093 251 L HA -0.176 4.162 4.340 -0.002 0.000 0.208 251 L C 2.433 179.011 176.870 -0.487 0.000 1.085 251 L CA 0.823 55.538 54.840 -0.207 0.000 0.755 251 L CB -0.543 41.525 42.059 0.014 0.000 0.904 251 L HN 0.215 nan 8.230 nan 0.000 0.435 252 A N 0.539 122.884 122.820 -0.792 0.000 1.841 252 A HA -0.208 4.111 4.320 -0.002 0.000 0.216 252 A C 2.207 179.432 177.584 -0.598 0.000 1.199 252 A CA 1.706 53.060 52.037 -1.139 0.000 0.621 252 A CB -0.940 17.566 19.000 -0.824 0.000 0.835 252 A HN 0.335 nan 8.150 nan 0.000 0.445 253 L N -0.193 120.768 121.223 -0.436 0.000 2.079 253 L HA -0.215 4.124 4.340 -0.002 0.000 0.210 253 L C 1.996 178.658 176.870 -0.348 0.000 1.081 253 L CA 1.370 56.002 54.840 -0.346 0.000 0.752 253 L CB -0.553 41.305 42.059 -0.336 0.000 0.896 253 L HN 0.397 nan 8.230 nan 0.000 0.433 254 N N -0.677 117.773 118.700 -0.416 0.000 2.424 254 N HA -0.028 4.711 4.740 -0.002 0.000 0.178 254 N C 0.733 176.173 175.510 -0.116 0.000 1.060 254 N CA 0.549 53.349 53.050 -0.416 0.000 0.901 254 N CB 0.052 38.056 38.487 -0.804 0.000 0.979 254 N HN 0.383 nan 8.380 nan 0.000 0.451 255 N N 0.376 119.008 118.700 -0.114 0.000 2.321 255 N HA 0.069 4.808 4.740 -0.002 0.000 0.242 255 N C -0.537 174.992 175.510 0.031 0.000 1.141 255 N CA 0.154 53.217 53.050 0.022 0.000 0.864 255 N CB 0.871 39.425 38.487 0.111 0.000 1.100 255 N HN -0.064 nan 8.380 nan 0.000 0.510 256 T N 0.974 115.508 114.554 -0.033 0.000 2.767 256 T HA 0.101 4.450 4.350 -0.002 0.000 0.288 256 T C -0.331 174.415 174.700 0.078 0.000 0.963 256 T CA -0.284 61.819 62.100 0.006 0.000 1.019 256 T CB 0.869 69.689 68.868 -0.081 0.000 0.923 256 T HN 0.096 nan 8.240 nan 0.000 0.468 257 Y N 3.724 124.020 120.300 -0.007 0.000 2.526 257 Y HA 0.258 4.807 4.550 -0.002 0.000 0.330 257 Y C 0.700 176.587 175.900 -0.021 0.000 1.156 257 Y CA -0.583 57.517 58.100 -0.001 0.000 1.419 257 Y CB 0.403 38.862 38.460 -0.001 0.000 1.250 257 Y HN 0.539 nan 8.280 nan 0.000 0.540 258 S N 8.959 124.357 115.700 -0.502 0.000 2.416 258 S HA 0.294 4.763 4.470 -0.002 0.000 0.287 258 S C -1.611 172.477 174.600 -0.853 0.000 1.139 258 S CA -1.458 56.441 58.200 -0.502 0.000 1.058 258 S CB 0.758 63.803 63.200 -0.258 0.000 0.967 258 S HN 0.647 nan 8.310 nan 0.000 0.495 259 P HA -0.147 nan 4.420 nan 0.000 0.216 259 P C 1.577 178.693 177.300 -0.308 0.000 1.153 259 P CA 0.967 63.799 63.100 -0.448 0.000 0.858 259 P CB -0.056 31.519 31.700 -0.209 0.000 0.789 260 V N -0.815 118.957 119.914 -0.236 0.000 2.270 260 V HA -0.146 3.973 4.120 -0.002 0.000 0.245 260 V C 1.778 177.787 176.094 -0.140 0.000 1.043 260 V CA 1.299 63.510 62.300 -0.149 0.000 1.014 260 V CB -0.919 30.837 31.823 -0.112 0.000 0.645 260 V HN -0.010 nan 8.190 nan 0.000 0.447 261 L N -0.427 120.701 121.223 -0.159 0.000 2.439 261 L HA 0.405 4.743 4.340 -0.002 0.000 0.259 261 L C 1.587 178.334 176.870 -0.205 0.000 1.129 261 L CA 0.403 55.174 54.840 -0.116 0.000 0.803 261 L CB 0.502 42.548 42.059 -0.021 0.000 1.161 261 L HN 0.116 nan 8.230 nan 0.000 0.462 262 K N 1.149 121.383 120.400 -0.278 0.000 2.525 262 K HA 0.050 4.369 4.320 -0.002 0.000 0.192 262 K C -0.313 176.100 176.600 -0.311 0.000 1.029 262 K CA 1.006 57.054 56.287 -0.399 0.000 1.029 262 K CB -0.683 31.360 32.500 -0.761 0.000 0.814 262 K HN 0.456 nan 8.250 nan 0.000 0.503 263 Y N -0.441 119.947 120.300 0.147 0.000 2.545 263 Y HA 0.386 4.935 4.550 -0.002 0.000 0.348 263 Y C 0.819 176.792 175.900 0.121 0.000 1.002 263 Y CA -1.595 56.604 58.100 0.166 0.000 1.039 263 Y CB 1.700 40.219 38.460 0.099 0.000 1.271 263 Y HN 0.062 nan 8.280 nan 0.000 0.467 264 T N -1.403 113.360 114.554 0.348 0.000 2.868 264 T HA 0.194 4.543 4.350 -0.002 0.000 0.292 264 T C -2.163 172.641 174.700 0.173 0.000 1.028 264 T CA -1.632 60.596 62.100 0.214 0.000 1.059 264 T CB 1.295 70.290 68.868 0.212 0.000 0.991 264 T HN 0.328 nan 8.240 nan 0.000 0.531 265 P HA -0.125 nan 4.420 nan 0.000 0.215 265 P C 1.337 178.764 177.300 0.212 0.000 1.153 265 P CA 1.363 64.528 63.100 0.109 0.000 0.853 265 P CB -0.178 31.536 31.700 0.023 0.000 0.788 266 H N 0.149 119.347 119.070 0.212 0.000 2.289 266 H HA -0.200 4.355 4.556 -0.002 0.000 0.294 266 H C 2.038 177.447 175.328 0.135 0.000 1.095 266 H CA 2.115 58.335 56.048 0.286 0.000 1.256 266 H CB -0.361 29.599 29.762 0.331 0.000 1.359 266 H HN 0.111 nan 8.280 nan 0.000 0.487 267 Q N -0.215 119.787 119.800 0.338 0.000 2.124 267 Q HA -0.137 4.202 4.340 -0.002 0.000 0.202 267 Q C 2.559 178.534 176.000 -0.041 0.000 0.977 267 Q CA 1.599 57.516 55.803 0.189 0.000 0.850 267 Q CB 0.011 28.851 28.738 0.171 0.000 0.901 267 Q HN 0.527 nan 8.270 nan 0.000 0.429 268 L N -0.189 120.996 121.223 -0.063 0.000 2.156 268 L HA -0.145 4.194 4.340 -0.002 0.000 0.208 268 L C 2.176 178.891 176.870 -0.258 0.000 1.095 268 L CA 0.226 54.981 54.840 -0.142 0.000 0.770 268 L CB -0.208 41.810 42.059 -0.068 0.000 0.914 268 L HN 0.226 nan 8.230 nan 0.000 0.439 269 L N -0.836 120.128 121.223 -0.432 0.000 2.044 269 L HA -0.079 4.260 4.340 -0.002 0.000 0.205 269 L C 1.842 178.289 176.870 -0.704 0.000 1.075 269 L CA 1.974 56.348 54.840 -0.777 0.000 0.747 269 L CB -0.333 40.872 42.059 -1.423 0.000 0.903 269 L HN 0.087 nan 8.230 nan 0.000 0.435 270 F N -1.172 118.633 119.950 -0.242 0.000 2.717 270 F HA 0.372 4.898 4.527 -0.002 0.000 0.297 270 F C 1.676 177.413 175.800 -0.105 0.000 1.113 270 F CA 0.229 58.115 58.000 -0.191 0.000 1.319 270 F CB -0.040 38.783 39.000 -0.294 0.000 1.097 270 F HN 0.124 nan 8.300 nan 0.000 0.595 271 G N 2.434 111.253 108.800 0.031 0.000 2.198 271 G HA2 -0.296 3.663 3.960 -0.002 0.000 0.257 271 G HA3 -0.296 3.663 3.960 -0.002 0.000 0.257 271 G C -0.115 174.811 174.900 0.044 0.000 1.042 271 G CA 0.549 45.644 45.100 -0.008 0.000 0.791 271 G HN 0.527 nan 8.290 nan 0.000 0.502 272 I N -4.817 115.831 120.570 0.130 0.000 3.004 272 I HA 0.658 4.827 4.170 -0.002 0.000 0.305 272 I C -0.634 175.624 176.117 0.236 0.000 1.312 272 I CA -1.649 59.744 61.300 0.155 0.000 0.992 272 I CB 1.420 39.514 38.000 0.157 0.000 1.282 272 I HN -0.159 nan 8.210 nan 0.000 0.449 273 D N 2.065 122.553 120.400 0.147 0.000 2.363 273 D HA 0.288 4.927 4.640 -0.002 0.000 0.240 273 D C -0.119 176.203 176.300 0.036 0.000 1.236 273 D CA 0.160 54.219 54.000 0.099 0.000 0.927 273 D CB 1.245 42.075 40.800 0.051 0.000 1.150 273 D HN 0.644 nan 8.370 nan 0.000 0.458 274 S N -0.070 115.526 115.700 -0.174 0.000 2.638 274 S HA 0.221 4.690 4.470 -0.002 0.000 0.298 274 S C 0.620 175.137 174.600 -0.138 0.000 1.111 274 S CA -0.748 57.219 58.200 -0.390 0.000 1.027 274 S CB 0.778 63.496 63.200 -0.804 0.000 1.064 274 S HN 0.273 nan 8.310 nan 0.000 0.525 275 N N 1.340 119.990 118.700 -0.084 0.000 2.398 275 N HA 0.050 4.789 4.740 -0.002 0.000 0.188 275 N C 0.009 175.492 175.510 -0.046 0.000 1.122 275 N CA 0.506 53.530 53.050 -0.042 0.000 0.866 275 N CB 0.267 38.743 38.487 -0.017 0.000 0.970 275 N HN 0.769 nan 8.380 nan 0.000 0.462 276 T N -0.725 113.803 114.554 -0.043 0.000 3.241 276 T HA 0.359 4.708 4.350 -0.002 0.000 0.387 276 T C -3.141 171.572 174.700 0.022 0.000 1.451 276 T CA -1.959 60.125 62.100 -0.027 0.000 1.363 276 T CB 1.822 70.733 68.868 0.072 0.000 1.074 276 T HN -0.161 nan 8.240 nan 0.000 0.598 277 P HA 0.380 nan 4.420 nan 0.000 0.287 277 P C -0.881 176.423 177.300 0.006 0.000 1.281 277 P CA -0.652 62.461 63.100 0.022 0.000 0.781 277 P CB 0.300 31.987 31.700 -0.021 0.000 0.903 278 F N 2.178 122.109 119.950 -0.032 0.000 2.451 278 F HA 0.294 4.820 4.527 -0.002 0.000 0.356 278 F C 1.675 177.463 175.800 -0.020 0.000 1.178 278 F CA -0.256 57.729 58.000 -0.025 0.000 1.210 278 F CB 0.353 39.338 39.000 -0.024 0.000 1.504 278 F HN 0.385 nan 8.300 nan 0.000 0.598 279 A N 2.304 125.136 122.820 0.021 0.000 1.930 279 A HA -0.129 4.190 4.320 -0.002 0.000 0.217 279 A C 1.168 178.767 177.584 0.025 0.000 1.175 279 A CA 0.744 52.783 52.037 0.004 0.000 0.627 279 A CB -0.333 18.642 19.000 -0.041 0.000 0.815 279 A HN 0.514 nan 8.150 nan 0.000 0.443 280 N N 1.795 120.516 118.700 0.034 0.000 2.434 280 N HA 0.320 5.059 4.740 -0.002 0.000 0.273 280 N C 0.164 175.723 175.510 0.083 0.000 1.210 280 N CA 0.733 53.811 53.050 0.048 0.000 0.992 280 N CB -0.044 38.467 38.487 0.040 0.000 1.355 280 N HN 0.572 nan 8.380 nan 0.000 0.495 281 Q N 1.282 121.120 119.800 0.062 0.000 2.244 281 Q HA 0.037 4.376 4.340 -0.002 0.000 0.276 281 Q C -0.038 175.988 176.000 0.043 0.000 1.122 281 Q CA 0.104 55.942 55.803 0.059 0.000 0.920 281 Q CB -0.165 28.605 28.738 0.055 0.000 1.186 281 Q HN 0.525 nan 8.270 nan 0.000 0.393 282 D N 0.811 121.236 120.400 0.042 0.000 2.423 282 D HA 0.323 4.962 4.640 -0.002 0.000 0.255 282 D C 1.851 178.160 176.300 0.016 0.000 1.174 282 D CA 0.733 54.753 54.000 0.034 0.000 1.008 282 D CB 1.309 42.134 40.800 0.042 0.000 1.101 282 D HN 0.565 nan 8.370 nan 0.000 0.516 283 T N -0.475 114.087 114.554 0.013 0.000 2.674 283 T HA -0.192 4.157 4.350 -0.002 0.000 0.265 283 T C 1.698 176.397 174.700 -0.002 0.000 1.039 283 T CA 1.355 63.458 62.100 0.005 0.000 1.150 283 T CB -0.299 68.572 68.868 0.005 0.000 0.864 283 T HN 0.392 nan 8.240 nan 0.000 0.427 284 L N 0.346 121.566 121.223 -0.004 0.000 5.308 284 L HA -0.174 4.165 4.340 -0.002 0.000 0.421 284 L C -0.472 176.389 176.870 -0.016 0.000 0.927 284 L CA 1.856 56.687 54.840 -0.015 0.000 1.529 284 L CB -1.596 40.449 42.059 -0.023 0.000 1.599 284 L HN 0.496 nan 8.230 nan 0.000 0.629 285 D N 0.389 120.783 120.400 -0.010 0.000 2.225 285 D HA 0.501 5.140 4.640 -0.002 0.000 0.249 285 D C 0.185 176.481 176.300 -0.007 0.000 1.052 285 D CA -0.460 53.534 54.000 -0.010 0.000 0.909 285 D CB 0.937 41.732 40.800 -0.008 0.000 1.186 285 D HN 0.119 nan 8.370 nan 0.000 0.431 286 L N 1.745 122.963 121.223 -0.008 0.000 2.418 286 L HA 0.105 4.444 4.340 -0.002 0.000 0.274 286 L C 1.427 178.295 176.870 -0.003 0.000 1.135 286 L CA -0.241 54.595 54.840 -0.005 0.000 0.870 286 L CB 0.027 42.082 42.059 -0.007 0.000 1.154 286 L HN 0.346 nan 8.230 nan 0.000 0.462 287 T N -0.492 114.062 114.554 -0.000 0.000 2.898 287 T HA 0.117 4.465 4.350 -0.002 0.000 0.301 287 T C 1.253 175.954 174.700 0.000 0.000 1.049 287 T CA -0.529 61.571 62.100 0.001 0.000 1.095 287 T CB 0.966 69.836 68.868 0.003 0.000 0.976 287 T HN 0.667 nan 8.240 nan 0.000 0.539 288 R N 0.811 121.311 120.500 0.000 0.000 2.117 288 R HA -0.168 4.171 4.340 -0.002 0.000 0.243 288 R C 2.210 178.510 176.300 0.001 0.000 1.143 288 R CA 2.078 58.178 56.100 0.000 0.000 0.968 288 R CB -0.284 30.016 30.300 0.000 0.000 0.863 288 R HN 0.872 nan 8.270 nan 0.000 0.444 289 E N 0.089 120.290 120.200 0.002 0.000 2.038 289 E HA -0.224 4.125 4.350 -0.002 0.000 0.195 289 E C 1.913 178.516 176.600 0.004 0.000 1.000 289 E CA 1.658 58.060 56.400 0.004 0.000 0.803 289 E CB -0.074 29.629 29.700 0.005 0.000 0.750 289 E HN 0.492 nan 8.360 nan 0.000 0.448 290 E N 0.595 120.797 120.200 0.004 0.000 2.204 290 E HA -0.170 4.179 4.350 -0.002 0.000 0.195 290 E C 1.983 178.584 176.600 0.001 0.000 0.990 290 E CA 0.689 57.091 56.400 0.004 0.000 0.821 290 E CB 0.039 29.741 29.700 0.003 0.000 0.750 290 E HN 0.285 nan 8.360 nan 0.000 0.477 291 E N 0.565 120.765 120.200 0.000 0.000 2.051 291 E HA -0.187 4.162 4.350 -0.002 0.000 0.192 291 E C 2.152 178.752 176.600 -0.000 0.000 0.991 291 E CA 0.853 57.252 56.400 -0.001 0.000 0.799 291 E CB -0.068 29.631 29.700 -0.002 0.000 0.748 291 E HN 0.294 nan 8.360 nan 0.000 0.449 292 L N 0.555 121.779 121.223 0.001 0.000 2.179 292 L HA -0.083 4.256 4.340 -0.002 0.000 0.208 292 L C 2.502 179.374 176.870 0.003 0.000 1.096 292 L CA 0.424 55.265 54.840 0.002 0.000 0.779 292 L CB -0.045 42.015 42.059 0.002 0.000 0.922 292 L HN 0.033 nan 8.230 nan 0.000 0.443 293 S N -0.031 115.672 115.700 0.004 0.000 2.399 293 S HA -0.147 4.322 4.470 -0.002 0.000 0.231 293 S C 1.752 176.355 174.600 0.006 0.000 1.022 293 S CA 1.016 59.220 58.200 0.007 0.000 0.983 293 S CB -0.130 63.076 63.200 0.009 0.000 0.803 293 S HN 0.231 nan 8.310 nan 0.000 0.480 294 L N 1.299 122.524 121.223 0.003 0.000 2.179 294 L HA 0.222 4.561 4.340 -0.002 0.000 0.208 294 L C 1.562 178.432 176.870 0.000 0.000 1.096 294 L CA 1.454 56.294 54.840 0.001 0.000 0.779 294 L CB -0.490 41.568 42.059 -0.003 0.000 0.922 294 L HN 0.256 nan 8.230 nan 0.000 0.443 295 L N -0.615 120.608 121.223 0.000 0.000 2.552 295 L HA -0.045 4.294 4.340 -0.002 0.000 0.227 295 L C 2.639 179.510 176.870 0.002 0.000 1.146 295 L CA 0.800 55.640 54.840 0.000 0.000 0.858 295 L CB -0.864 41.195 42.059 -0.000 0.000 0.969 295 L HN 0.480 nan 8.230 nan 0.000 0.451 296 Q N -0.078 119.724 119.800 0.003 0.000 2.373 296 Q HA -0.061 4.278 4.340 -0.002 0.000 0.210 296 Q C 1.916 177.920 176.000 0.006 0.000 0.913 296 Q CA 0.682 56.488 55.803 0.005 0.000 0.911 296 Q CB -0.267 28.474 28.738 0.006 0.000 1.040 296 Q HN 0.554 nan 8.270 nan 0.000 0.521 297 E N 0.516 120.720 120.200 0.007 0.000 2.107 297 E HA -0.038 4.311 4.350 -0.002 0.000 0.191 297 E C 2.104 178.708 176.600 0.007 0.000 0.982 297 E CA 1.222 57.627 56.400 0.009 0.000 0.809 297 E CB -0.205 29.502 29.700 0.012 0.000 0.756 297 E HN 0.865 nan 8.360 nan 0.000 0.459 298 I N -1.242 119.330 120.570 0.003 0.000 2.493 298 I HA -0.043 4.126 4.170 -0.002 0.000 0.254 298 I C 1.772 177.890 176.117 0.002 0.000 1.160 298 I CA 0.389 61.690 61.300 0.001 0.000 1.445 298 I CB -0.878 37.121 38.000 -0.002 0.000 1.086 298 I HN -0.134 nan 8.210 nan 0.000 0.433 299 R N 0.000 120.502 120.500 0.003 0.000 2.786 299 R HA 0.000 4.339 4.340 -0.002 0.000 0.208 299 R CA 0.000 56.102 56.100 0.003 0.000 0.921 299 R CB 0.000 30.302 30.300 0.003 0.000 0.687 299 R HN 0.000 nan 8.270 nan 0.000 0.535