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 3oyj_1_B DATA FIRST_RESID 116 DATA SEQUENCE DRPQKPFDKF FIDYIGPLPP SQGYLYVLVV VDGMTGFTWL YPTKAPSTSA DATA SEQUENCE TVKSLNVLTS IAIPKVIHSD QGAAFTSSTF AEWAKERGIH LEFSTPYHXX DATA SEQUENCE XXGKVERKNS 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 0.000 176.296 176.300 -0.007 0.000 2.045 116 D CA 0.000 53.995 54.000 -0.007 0.000 0.868 116 D CB 0.000 40.797 40.800 -0.005 0.000 0.688 117 R N 2.056 122.550 120.500 -0.009 0.000 2.459 117 R HA 0.595 4.934 4.340 -0.002 0.000 0.281 117 R C -2.033 174.262 176.300 -0.008 0.000 1.050 117 R CA -1.484 54.610 56.100 -0.010 0.000 1.055 117 R CB -0.674 29.618 30.300 -0.013 0.000 1.045 117 R HN 0.220 nan 8.270 nan 0.000 0.495 118 P HA 0.048 nan 4.420 nan 0.000 0.269 118 P C -0.322 176.972 177.300 -0.010 0.000 1.209 118 P CA -0.284 62.811 63.100 -0.008 0.000 0.776 118 P CB 0.535 32.230 31.700 -0.008 0.000 0.876 119 Q N 1.989 121.785 119.800 -0.007 0.000 2.392 119 Q HA 0.124 4.463 4.340 -0.002 0.000 0.262 119 Q C -0.375 175.612 176.000 -0.021 0.000 1.003 119 Q CA 0.224 56.024 55.803 -0.005 0.000 0.888 119 Q CB 0.471 29.214 28.738 0.008 0.000 1.260 119 Q HN 0.231 nan 8.270 nan 0.000 0.435 120 K N 3.029 123.411 120.400 -0.031 0.000 2.480 120 K HA 0.528 4.846 4.320 -0.002 0.000 0.258 120 K C -2.622 173.908 176.600 -0.116 0.000 0.990 120 K CA -2.270 53.973 56.287 -0.074 0.000 0.857 120 K CB 1.280 33.742 32.500 -0.064 0.000 1.384 120 K HN 0.428 nan 8.250 nan 0.000 0.446 121 P HA 0.095 nan 4.420 nan 0.000 0.266 121 P C -0.387 176.635 177.300 -0.462 0.000 1.193 121 P CA 0.320 63.118 63.100 -0.503 0.000 0.770 121 P CB 0.007 31.118 31.700 -0.982 0.000 0.836 122 F N -1.526 118.485 119.950 0.102 0.000 2.871 122 F HA -0.281 4.245 4.527 -0.002 0.000 0.326 122 F C 1.183 176.846 175.800 -0.228 0.000 0.675 122 F CA 0.301 58.206 58.000 -0.158 0.000 1.188 122 F CB -1.894 37.018 39.000 -0.147 0.000 1.567 122 F HN 0.284 nan 8.300 nan 0.000 0.325 123 D N 0.650 121.054 120.400 0.006 0.000 2.149 123 D HA 0.015 4.654 4.640 -0.002 0.000 0.201 123 D C 0.891 177.153 176.300 -0.063 0.000 0.972 123 D CA 1.553 55.537 54.000 -0.026 0.000 0.835 123 D CB 0.149 40.949 40.800 -0.001 0.000 0.966 123 D HN 0.389 nan 8.370 nan 0.000 0.476 124 K N -0.340 120.051 120.400 -0.014 0.000 2.588 124 K HA 0.194 4.512 4.320 -0.002 0.000 0.250 124 K C -1.702 175.004 176.600 0.176 0.000 0.972 124 K CA -0.512 55.740 56.287 -0.057 0.000 0.821 124 K CB 1.183 33.623 32.500 -0.100 0.000 1.249 124 K HN -0.313 nan 8.250 nan 0.000 0.442 125 F N 3.654 123.565 119.950 -0.065 0.000 2.436 125 F HA 0.479 5.005 4.527 -0.002 0.000 0.340 125 F C -0.273 175.466 175.800 -0.102 0.000 1.113 125 F CA -1.063 56.970 58.000 0.055 0.000 1.022 125 F CB 0.799 39.856 39.000 0.095 0.000 1.128 125 F HN 0.321 nan 8.300 nan 0.000 0.466 126 F N 4.669 124.776 119.950 0.262 0.000 2.411 126 F HA 0.524 5.050 4.527 -0.002 0.000 0.352 126 F C 0.397 176.240 175.800 0.072 0.000 1.123 126 F CA -0.798 57.293 58.000 0.152 0.000 1.044 126 F CB 1.137 40.199 39.000 0.103 0.000 1.135 126 F HN 0.280 nan 8.300 nan 0.000 0.461 127 I N -0.077 120.546 120.570 0.088 0.000 2.693 127 I HA 0.875 5.043 4.170 -0.002 0.000 0.303 127 I C -1.504 174.509 176.117 -0.172 0.000 1.025 127 I CA -0.580 60.672 61.300 -0.080 0.000 1.086 127 I CB 2.344 40.218 38.000 -0.210 0.000 1.268 127 I HN 0.439 nan 8.210 nan 0.000 0.440 128 D N 2.180 122.508 120.400 -0.120 0.000 2.728 128 D HA 0.410 5.048 4.640 -0.002 0.000 0.249 128 D C -1.988 174.327 176.300 0.026 0.000 1.225 128 D CA -0.279 53.742 54.000 0.036 0.000 0.748 128 D CB 1.610 42.466 40.800 0.093 0.000 1.326 128 D HN 0.554 nan 8.370 nan 0.000 0.426 129 Y N 0.660 121.128 120.300 0.281 0.000 2.387 129 Y HA 0.676 5.225 4.550 -0.002 0.000 0.330 129 Y C 0.074 176.080 175.900 0.176 0.000 1.133 129 Y CA -0.613 57.632 58.100 0.242 0.000 1.152 129 Y CB 1.541 40.148 38.460 0.245 0.000 1.215 129 Y HN 0.203 nan 8.280 nan 0.000 0.466 130 I N 2.162 122.943 120.570 0.351 0.000 2.466 130 I HA 0.713 4.882 4.170 -0.002 0.000 0.289 130 I C 0.030 176.162 176.117 0.025 0.000 1.026 130 I CA -0.243 61.134 61.300 0.127 0.000 1.078 130 I CB 1.756 39.755 38.000 -0.002 0.000 1.249 130 I HN 0.794 nan 8.210 nan 0.000 0.429 131 G N 6.052 114.757 108.800 -0.157 0.000 2.359 131 G HA2 0.193 4.151 3.960 -0.002 0.000 0.293 131 G HA3 0.193 4.151 3.960 -0.002 0.000 0.293 131 G C -3.302 171.294 174.900 -0.506 0.000 1.300 131 G CA -0.895 43.851 45.100 -0.591 0.000 0.888 131 G HN 0.325 nan 8.290 nan 0.000 0.541 132 P HA 0.577 nan 4.420 nan 0.000 0.271 132 P C -0.187 176.873 177.300 -0.400 0.000 1.218 132 P CA -0.275 62.376 63.100 -0.748 0.000 0.780 132 P CB 0.665 32.185 31.700 -0.300 0.000 0.901 133 L N 3.127 124.171 121.223 -0.299 0.000 2.304 133 L HA 0.524 4.863 4.340 -0.002 0.000 0.268 133 L C -2.254 174.663 176.870 0.079 0.000 1.010 133 L CA -2.742 52.006 54.840 -0.153 0.000 0.813 133 L CB 1.224 43.062 42.059 -0.369 0.000 1.315 133 L HN 0.152 nan 8.230 nan 0.000 0.445 134 P HA 0.066 nan 4.420 nan 0.000 0.261 134 P C -2.471 175.052 177.300 0.370 0.000 1.183 134 P CA -0.677 62.551 63.100 0.215 0.000 0.761 134 P CB -0.256 31.567 31.700 0.206 0.000 0.785 135 P HA -0.035 nan 4.420 nan 0.000 0.258 135 P C -0.198 177.156 177.300 0.089 0.000 1.172 135 P CA 0.818 64.027 63.100 0.181 0.000 0.762 135 P CB 0.304 32.054 31.700 0.082 0.000 0.764 136 S N 3.602 119.261 115.700 -0.067 0.000 2.596 136 S HA 0.135 4.604 4.470 -0.002 0.000 0.318 136 S C -0.082 174.350 174.600 -0.281 0.000 1.097 136 S CA -0.391 57.571 58.200 -0.397 0.000 1.080 136 S CB -0.075 62.373 63.200 -1.252 0.000 0.991 136 S HN 0.456 nan 8.310 nan 0.000 0.471 137 Q N 2.677 122.348 119.800 -0.216 0.000 2.434 137 Q HA -0.223 4.115 4.340 -0.002 0.000 0.299 137 Q C 0.867 176.761 176.000 -0.177 0.000 1.286 137 Q CA 0.922 56.593 55.803 -0.221 0.000 0.872 137 Q CB -2.220 26.255 28.738 -0.438 0.000 1.193 137 Q HN 1.616 nan 8.270 nan 0.000 0.466 138 G N -1.156 107.558 108.800 -0.143 0.000 2.160 138 G HA2 -0.338 3.621 3.960 -0.002 0.000 0.251 138 G HA3 -0.338 3.621 3.960 -0.002 0.000 0.251 138 G C -0.374 174.365 174.900 -0.268 0.000 1.008 138 G CA 0.647 45.632 45.100 -0.191 0.000 0.724 138 G HN 0.417 nan 8.290 nan 0.000 0.514 139 Y N -1.553 118.753 120.300 0.009 0.000 2.446 139 Y HA 0.690 5.239 4.550 -0.001 0.000 0.338 139 Y C 1.264 177.384 175.900 0.367 0.000 1.055 139 Y CA -0.929 57.277 58.100 0.177 0.000 1.101 139 Y CB 1.717 40.285 38.460 0.181 0.000 1.221 139 Y HN -0.057 nan 8.280 nan 0.000 0.460 140 L N 0.891 122.498 121.223 0.640 0.000 2.902 140 L HA 0.295 4.634 4.340 -0.002 0.000 0.254 140 L C -0.861 176.162 176.870 0.255 0.000 1.115 140 L CA 0.011 55.136 54.840 0.475 0.000 0.947 140 L CB 0.589 42.851 42.059 0.340 0.000 1.369 140 L HN 0.550 nan 8.230 nan 0.000 0.538 141 Y N -0.900 119.620 120.300 0.367 0.000 2.630 141 Y HA 0.611 5.159 4.550 -0.003 0.000 0.337 141 Y C -0.313 175.768 175.900 0.301 0.000 1.051 141 Y CA -1.084 57.161 58.100 0.242 0.000 1.121 141 Y CB 2.291 40.862 38.460 0.186 0.000 1.299 141 Y HN -0.476 nan 8.280 nan 0.000 0.498 142 V N 2.846 122.979 119.914 0.365 0.000 2.483 142 V HA 0.262 4.381 4.120 -0.002 0.000 0.297 142 V C -1.019 175.244 176.094 0.283 0.000 1.027 142 V CA -0.756 61.705 62.300 0.269 0.000 0.855 142 V CB 1.700 33.545 31.823 0.036 0.000 0.995 142 V HN 0.479 nan 8.190 nan 0.000 0.424 143 L N 6.975 128.329 121.223 0.219 0.000 2.319 143 L HA 0.524 4.863 4.340 -0.002 0.000 0.280 143 L C -0.262 176.614 176.870 0.009 0.000 1.099 143 L CA 0.518 55.303 54.840 -0.091 0.000 0.828 143 L CB 1.262 43.265 42.059 -0.092 0.000 1.150 143 L HN 0.457 nan 8.230 nan 0.000 0.442 144 V N 6.204 126.094 119.914 -0.039 0.000 2.394 144 V HA 0.500 4.618 4.120 -0.002 0.000 0.282 144 V C -0.307 175.812 176.094 0.042 0.000 1.031 144 V CA -0.615 61.688 62.300 0.005 0.000 0.881 144 V CB 1.603 33.425 31.823 -0.001 0.000 0.982 144 V HN 0.534 nan 8.190 nan 0.000 0.451 145 V N 5.516 125.491 119.914 0.101 0.000 2.487 145 V HA 0.565 4.684 4.120 -0.002 0.000 0.298 145 V C -0.423 175.780 176.094 0.181 0.000 1.028 145 V CA -0.583 61.804 62.300 0.146 0.000 0.860 145 V CB 1.991 33.911 31.823 0.162 0.000 0.991 145 V HN 0.574 nan 8.190 nan 0.000 0.427 146 V N 3.308 123.336 119.914 0.190 0.000 2.483 146 V HA 0.356 4.474 4.120 -0.002 0.000 0.297 146 V C -0.523 175.765 176.094 0.324 0.000 1.027 146 V CA -0.613 61.801 62.300 0.190 0.000 0.855 146 V CB 2.113 34.004 31.823 0.113 0.000 0.995 146 V HN 1.010 nan 8.190 nan 0.000 0.424 147 D N 3.627 124.224 120.400 0.328 0.000 2.351 147 D HA 0.369 5.007 4.640 -0.002 0.000 0.251 147 D C 1.289 177.812 176.300 0.371 0.000 1.137 147 D CA 0.808 55.107 54.000 0.500 0.000 0.879 147 D CB 1.921 43.042 40.800 0.536 0.000 1.181 147 D HN 0.550 nan 8.370 nan 0.000 0.448 148 G N 3.562 112.637 108.800 0.459 0.000 2.453 148 G HA2 -0.275 3.684 3.960 -0.002 0.000 0.215 148 G HA3 -0.275 3.684 3.960 -0.002 0.000 0.215 148 G C 1.333 176.326 174.900 0.155 0.000 1.201 148 G CA 0.476 45.794 45.100 0.362 0.000 0.784 148 G HN 0.553 nan 8.290 nan 0.000 0.545 149 M N 1.672 121.349 119.600 0.128 0.000 2.117 149 M HA -0.089 4.390 4.480 -0.002 0.000 0.262 149 M C 2.651 178.958 176.300 0.012 0.000 1.065 149 M CA 2.436 57.761 55.300 0.043 0.000 1.114 149 M CB -0.881 31.719 32.600 0.001 0.000 1.361 149 M HN 0.423 nan 8.290 nan 0.000 0.408 150 T N -3.622 110.942 114.554 0.017 0.000 3.051 150 T HA 0.262 4.610 4.350 -0.002 0.000 0.255 150 T C 1.467 176.172 174.700 0.008 0.000 1.085 150 T CA 1.013 63.108 62.100 -0.009 0.000 1.109 150 T CB -0.208 68.630 68.868 -0.048 0.000 0.921 150 T HN 0.621 nan 8.240 nan 0.000 0.488 151 G N 1.002 109.818 108.800 0.027 0.000 2.148 151 G HA2 -0.257 3.702 3.960 -0.002 0.000 0.254 151 G HA3 -0.257 3.702 3.960 -0.002 0.000 0.254 151 G C -0.077 174.786 174.900 -0.062 0.000 0.981 151 G CA 0.036 45.123 45.100 -0.021 0.000 0.670 151 G HN 0.639 nan 8.290 nan 0.000 0.528 152 F N 2.028 121.852 119.950 -0.210 0.000 2.563 152 F HA 0.477 5.003 4.527 -0.002 0.000 0.363 152 F C 0.921 176.440 175.800 -0.469 0.000 1.123 152 F CA 1.250 58.999 58.000 -0.419 0.000 1.307 152 F CB 0.869 39.484 39.000 -0.642 0.000 1.115 152 F HN 0.027 nan 8.300 nan 0.000 0.592 153 T N 5.591 119.644 114.554 -0.835 0.000 2.807 153 T HA 0.272 4.621 4.350 -0.002 0.000 0.279 153 T C -1.130 173.237 174.700 -0.555 0.000 0.993 153 T CA -0.436 61.369 62.100 -0.492 0.000 0.970 153 T CB 0.823 69.459 68.868 -0.387 0.000 0.950 153 T HN 0.417 nan 8.240 nan 0.000 0.441 154 W N 3.576 124.800 121.300 -0.127 0.000 2.532 154 W HA 0.559 5.217 4.660 -0.003 0.000 0.321 154 W C -1.034 175.278 176.519 -0.346 0.000 1.037 154 W CA -0.877 56.347 57.345 -0.201 0.000 1.220 154 W CB 1.320 30.726 29.460 -0.090 0.000 1.361 154 W HN 0.327 nan 8.180 nan 0.000 0.468 155 L N 3.836 124.879 121.223 -0.300 0.000 2.322 155 L HA 0.490 4.829 4.340 -0.002 0.000 0.281 155 L C -1.239 175.274 176.870 -0.595 0.000 1.014 155 L CA -1.041 53.609 54.840 -0.315 0.000 0.815 155 L CB 1.277 43.231 42.059 -0.176 0.000 1.247 155 L HN 0.244 nan 8.230 nan 0.000 0.421 156 Y N 2.917 123.269 120.300 0.087 0.000 2.346 156 Y HA 0.378 4.926 4.550 -0.003 0.000 0.332 156 Y C -2.263 173.715 175.900 0.129 0.000 0.985 156 Y CA -2.740 55.411 58.100 0.084 0.000 1.112 156 Y CB 1.706 40.223 38.460 0.095 0.000 1.170 156 Y HN 0.358 nan 8.280 nan 0.000 0.447 157 P HA 0.143 nan 4.420 nan 0.000 0.276 157 P C -0.276 177.231 177.300 0.345 0.000 1.235 157 P CA -0.027 63.212 63.100 0.231 0.000 0.772 157 P CB 1.533 33.129 31.700 -0.172 0.000 0.871 158 T N -0.466 114.448 114.554 0.601 0.000 2.888 158 T HA 0.415 4.763 4.350 -0.002 0.000 0.288 158 T C 0.824 175.909 174.700 0.642 0.000 1.063 158 T CA -0.801 61.669 62.100 0.617 0.000 1.010 158 T CB 1.786 70.906 68.868 0.420 0.000 1.214 158 T HN 0.206 nan 8.240 nan 0.000 0.533 159 K N 0.014 120.613 120.400 0.332 0.000 2.379 159 K HA 0.554 4.873 4.320 -0.002 0.000 0.194 159 K C 0.477 177.131 176.600 0.091 0.000 1.031 159 K CA 0.153 56.542 56.287 0.170 0.000 1.037 159 K CB 0.569 33.058 32.500 -0.019 0.000 0.824 159 K HN 0.764 nan 8.250 nan 0.000 0.516 160 A N 1.545 124.300 122.820 -0.108 0.000 2.594 160 A HA 0.310 4.628 4.320 -0.002 0.000 0.296 160 A C -2.786 174.285 177.584 -0.855 0.000 1.061 160 A CA -1.117 50.615 52.037 -0.508 0.000 0.689 160 A CB 1.096 19.917 19.000 -0.297 0.000 1.280 160 A HN -0.156 nan 8.150 nan 0.000 0.406 161 P HA 0.131 nan 4.420 nan 0.000 0.228 161 P C 0.031 176.829 177.300 -0.837 0.000 1.748 161 P CA 0.332 62.513 63.100 -1.532 0.000 0.909 161 P CB -0.559 30.335 31.700 -1.344 0.000 1.882 162 S N -1.717 113.659 115.700 -0.540 0.000 2.651 162 S HA 0.317 4.786 4.470 -0.002 0.000 0.291 162 S C 1.404 175.855 174.600 -0.248 0.000 1.141 162 S CA -0.396 57.604 58.200 -0.335 0.000 1.027 162 S CB 0.556 63.618 63.200 -0.230 0.000 1.043 162 S HN -0.011 nan 8.310 nan 0.000 0.530 163 T N 1.744 116.175 114.554 -0.204 0.000 2.737 163 T HA -0.176 4.172 4.350 -0.002 0.000 0.269 163 T C 2.121 176.778 174.700 -0.072 0.000 1.040 163 T CA 1.988 64.006 62.100 -0.136 0.000 1.142 163 T CB -0.630 68.212 68.868 -0.043 0.000 0.861 163 T HN 0.782 nan 8.240 nan 0.000 0.456 164 S N 1.423 117.082 115.700 -0.068 0.000 2.356 164 S HA -0.060 4.409 4.470 -0.002 0.000 0.223 164 S C 2.397 176.978 174.600 -0.033 0.000 1.032 164 S CA 1.329 59.504 58.200 -0.042 0.000 1.005 164 S CB -0.528 62.650 63.200 -0.037 0.000 0.867 164 S HN 0.513 nan 8.310 nan 0.000 0.449 165 A N 0.570 123.372 122.820 -0.029 0.000 1.968 165 A HA 0.042 4.361 4.320 -0.002 0.000 0.217 165 A C 2.367 179.994 177.584 0.072 0.000 1.169 165 A CA 1.941 54.000 52.037 0.037 0.000 0.638 165 A CB -1.436 17.591 19.000 0.046 0.000 0.812 165 A HN 0.622 nan 8.150 nan 0.000 0.446 166 T N -0.230 114.361 114.554 0.061 0.000 2.674 166 T HA -0.124 4.225 4.350 -0.002 0.000 0.265 166 T C 1.893 176.526 174.700 -0.111 0.000 1.039 166 T CA 1.627 63.753 62.100 0.043 0.000 1.150 166 T CB -0.489 68.360 68.868 -0.033 0.000 0.864 166 T HN 0.143 nan 8.240 nan 0.000 0.427 167 V N 1.471 121.277 119.914 -0.180 0.000 2.287 167 V HA -0.215 3.903 4.120 -0.002 0.000 0.248 167 V C 2.495 178.477 176.094 -0.186 0.000 1.053 167 V CA 1.684 63.754 62.300 -0.383 0.000 1.027 167 V CB -0.528 31.105 31.823 -0.318 0.000 0.646 167 V HN 0.449 nan 8.190 nan 0.000 0.447 168 K N -0.015 120.341 120.400 -0.074 0.000 2.032 168 K HA -0.158 4.161 4.320 -0.002 0.000 0.209 168 K C 2.394 178.948 176.600 -0.077 0.000 1.048 168 K CA 1.902 58.173 56.287 -0.026 0.000 0.927 168 K CB -0.296 32.216 32.500 0.021 0.000 0.712 168 K HN 0.438 nan 8.250 nan 0.000 0.441 169 S N 1.179 116.806 115.700 -0.121 0.000 2.357 169 S HA -0.029 4.439 4.470 -0.002 0.000 0.221 169 S C 1.920 176.235 174.600 -0.475 0.000 1.031 169 S CA 0.861 58.867 58.200 -0.323 0.000 0.982 169 S CB -0.183 62.899 63.200 -0.198 0.000 0.853 169 S HN 0.176 nan 8.310 nan 0.000 0.458 170 L N 1.794 122.870 121.223 -0.245 0.000 2.141 170 L HA -0.107 4.232 4.340 -0.002 0.000 0.209 170 L C 2.221 179.135 176.870 0.073 0.000 1.094 170 L CA 0.746 55.532 54.840 -0.090 0.000 0.763 170 L CB -0.751 41.282 42.059 -0.042 0.000 0.908 170 L HN 0.260 nan 8.230 nan 0.000 0.437 171 N N 0.060 118.820 118.700 0.099 0.000 2.094 171 N HA -0.172 4.567 4.740 -0.002 0.000 0.191 171 N C 1.853 177.384 175.510 0.035 0.000 1.023 171 N CA 1.384 54.533 53.050 0.166 0.000 0.857 171 N CB -0.448 38.131 38.487 0.153 0.000 1.013 171 N HN 0.106 nan 8.380 nan 0.000 0.426 172 V N 1.120 120.989 119.914 -0.075 0.000 2.261 172 V HA -0.196 3.922 4.120 -0.002 0.000 0.246 172 V C 2.393 178.444 176.094 -0.072 0.000 1.047 172 V CA 1.280 63.530 62.300 -0.083 0.000 1.015 172 V CB -0.685 31.053 31.823 -0.142 0.000 0.642 172 V HN 0.214 nan 8.190 nan 0.000 0.446 173 L N 1.143 122.270 121.223 -0.160 0.000 2.017 173 L HA -0.163 4.175 4.340 -0.002 0.000 0.208 173 L C 2.590 179.404 176.870 -0.092 0.000 1.073 173 L CA 2.793 57.560 54.840 -0.121 0.000 0.745 173 L CB -1.021 40.942 42.059 -0.160 0.000 0.894 173 L HN 0.601 nan 8.230 nan 0.000 0.432 174 T N -3.513 111.032 114.554 -0.014 0.000 3.163 174 T HA -0.056 4.292 4.350 -0.002 0.000 0.260 174 T C 1.722 176.386 174.700 -0.060 0.000 1.156 174 T CA 0.768 62.852 62.100 -0.027 0.000 1.072 174 T CB -0.806 68.074 68.868 0.021 0.000 0.937 174 T HN 0.528 nan 8.240 nan 0.000 0.528 175 S N -0.091 115.588 115.700 -0.035 0.000 2.603 175 S HA 0.251 4.719 4.470 -0.002 0.000 0.220 175 S C 1.504 176.082 174.600 -0.037 0.000 0.967 175 S CA -0.246 57.934 58.200 -0.032 0.000 0.920 175 S CB -0.551 62.647 63.200 -0.004 0.000 0.773 175 S HN 0.581 nan 8.310 nan 0.000 0.529 176 I N 0.650 121.187 120.570 -0.055 0.000 3.136 176 I HA 0.478 4.647 4.170 -0.002 0.000 0.262 176 I C 0.951 176.986 176.117 -0.137 0.000 1.132 176 I CA 0.419 61.690 61.300 -0.049 0.000 1.450 176 I CB 0.420 38.429 38.000 0.014 0.000 1.315 176 I HN 0.385 nan 8.210 nan 0.000 0.460 177 A N 0.836 123.528 122.820 -0.213 0.000 2.549 177 A HA 0.757 5.076 4.320 -0.002 0.000 0.297 177 A C -1.175 176.215 177.584 -0.323 0.000 1.061 177 A CA -0.363 51.427 52.037 -0.410 0.000 0.690 177 A CB 1.266 19.816 19.000 -0.750 0.000 1.287 177 A HN 0.105 nan 8.150 nan 0.000 0.402 178 I N 3.247 123.570 120.570 -0.411 0.000 2.362 178 I HA 0.379 4.547 4.170 -0.002 0.000 0.289 178 I C -2.047 173.799 176.117 -0.451 0.000 0.994 178 I CA -2.019 59.079 61.300 -0.337 0.000 1.158 178 I CB 2.161 39.995 38.000 -0.277 0.000 1.315 178 I HN 0.481 nan 8.210 nan 0.000 0.451 179 P HA 0.205 nan 4.420 nan 0.000 0.274 179 P C -0.194 176.888 177.300 -0.364 0.000 1.231 179 P CA -0.462 62.195 63.100 -0.739 0.000 0.790 179 P CB 1.410 32.462 31.700 -1.081 0.000 0.951 180 K N 0.089 120.336 120.400 -0.255 0.000 2.155 180 K HA 0.104 4.422 4.320 -0.002 0.000 0.203 180 K C 0.277 176.803 176.600 -0.123 0.000 1.052 180 K CA 0.915 57.109 56.287 -0.155 0.000 0.948 180 K CB 0.118 32.557 32.500 -0.102 0.000 0.728 180 K HN 0.251 nan 8.250 nan 0.000 0.448 181 V N 1.476 121.302 119.914 -0.147 0.000 2.777 181 V HA 0.312 4.430 4.120 -0.002 0.000 0.306 181 V C -0.956 175.051 176.094 -0.145 0.000 1.112 181 V CA -0.802 61.442 62.300 -0.093 0.000 0.917 181 V CB 2.147 33.950 31.823 -0.034 0.000 1.018 181 V HN 0.031 nan 8.190 nan 0.000 0.426 182 I N 3.460 123.953 120.570 -0.128 0.000 2.412 182 I HA 0.494 4.663 4.170 -0.002 0.000 0.296 182 I C -0.587 175.400 176.117 -0.217 0.000 0.987 182 I CA -0.546 60.691 61.300 -0.106 0.000 1.180 182 I CB 1.617 39.629 38.000 0.020 0.000 1.340 182 I HN 0.740 nan 8.210 nan 0.000 0.455 183 H N 4.847 123.686 119.070 -0.384 0.000 2.505 183 H HA 0.648 5.203 4.556 -0.002 0.000 0.338 183 H C -0.833 174.333 175.328 -0.269 0.000 1.057 183 H CA -0.314 55.487 56.048 -0.411 0.000 1.202 183 H CB 1.267 30.625 29.762 -0.673 0.000 1.466 183 H HN 0.657 nan 8.280 nan 0.000 0.499 184 S N 2.628 117.973 115.700 -0.591 0.000 2.685 184 S HA 0.350 4.819 4.470 -0.002 0.000 0.282 184 S C -0.720 173.774 174.600 -0.177 0.000 1.159 184 S CA -0.949 57.043 58.200 -0.347 0.000 0.833 184 S CB 1.564 64.382 63.200 -0.636 0.000 1.151 184 S HN 0.746 nan 8.310 nan 0.000 0.485 185 D N 0.005 120.441 120.400 0.059 0.000 2.398 185 D HA 0.138 4.777 4.640 -0.002 0.000 0.264 185 D C 0.137 176.595 176.300 0.262 0.000 1.263 185 D CA -0.365 53.725 54.000 0.150 0.000 1.037 185 D CB -0.020 40.869 40.800 0.148 0.000 1.101 185 D HN 0.578 nan 8.370 nan 0.000 0.551 186 Q N -0.534 119.342 119.800 0.127 0.000 2.296 186 Q HA 0.265 4.604 4.340 -0.002 0.000 0.273 186 Q C 0.495 176.501 176.000 0.011 0.000 0.900 186 Q CA -0.357 55.457 55.803 0.019 0.000 0.993 186 Q CB 0.411 29.075 28.738 -0.123 0.000 1.132 186 Q HN 0.558 nan 8.270 nan 0.000 0.439 187 G N 0.466 109.355 108.800 0.149 0.000 2.464 187 G HA2 0.077 4.036 3.960 -0.002 0.000 0.231 187 G HA3 0.077 4.036 3.960 -0.002 0.000 0.231 187 G C 1.034 175.812 174.900 -0.203 0.000 1.267 187 G CA 0.340 45.418 45.100 -0.037 0.000 0.863 187 G HN 0.375 nan 8.290 nan 0.000 0.559 188 A N 2.537 125.206 122.820 -0.252 0.000 1.883 188 A HA 0.070 4.389 4.320 -0.002 0.000 0.217 188 A C 2.847 180.242 177.584 -0.315 0.000 1.186 188 A CA 2.621 54.516 52.037 -0.236 0.000 0.624 188 A CB -0.852 18.024 19.000 -0.206 0.000 0.822 188 A HN 1.573 nan 8.150 nan 0.000 0.444 189 A N -1.201 121.298 122.820 -0.535 0.000 1.986 189 A HA -0.046 4.273 4.320 -0.002 0.000 0.220 189 A C 1.748 178.968 177.584 -0.606 0.000 1.171 189 A CA 1.808 53.466 52.037 -0.633 0.000 0.640 189 A CB -0.689 17.799 19.000 -0.853 0.000 0.811 189 A HN 0.540 nan 8.150 nan 0.000 0.451 190 F N -0.339 119.478 119.950 -0.222 0.000 2.714 190 F HA 0.092 4.618 4.527 -0.002 0.000 0.294 190 F C 2.261 178.161 175.800 0.167 0.000 1.120 190 F CA 1.114 58.991 58.000 -0.205 0.000 1.398 190 F CB -0.688 38.311 39.000 -0.002 0.000 1.120 190 F HN 0.230 nan 8.300 nan 0.000 0.589 191 T N -2.740 111.871 114.554 0.095 0.000 3.086 191 T HA 0.118 4.467 4.350 -0.002 0.000 0.250 191 T C 0.872 175.583 174.700 0.017 0.000 1.074 191 T CA 0.128 62.185 62.100 -0.072 0.000 0.988 191 T CB -0.715 67.966 68.868 -0.312 0.000 0.988 191 T HN 0.120 nan 8.240 nan 0.000 0.530 192 S N 1.926 117.668 115.700 0.070 0.000 2.579 192 S HA 0.199 4.667 4.470 -0.002 0.000 0.275 192 S C 1.602 176.286 174.600 0.139 0.000 1.345 192 S CA -0.077 58.164 58.200 0.068 0.000 1.031 192 S CB 1.206 64.434 63.200 0.047 0.000 0.892 192 S HN 0.447 nan 8.310 nan 0.000 0.529 193 S N 1.860 117.615 115.700 0.092 0.000 2.428 193 S HA -0.113 4.356 4.470 -0.002 0.000 0.230 193 S C 1.631 176.307 174.600 0.126 0.000 1.014 193 S CA 1.016 59.276 58.200 0.100 0.000 0.957 193 S CB -1.441 61.795 63.200 0.060 0.000 0.784 193 S HN 0.865 nan 8.310 nan 0.000 0.499 194 T N 1.393 116.026 114.554 0.132 0.000 2.674 194 T HA -0.025 4.324 4.350 -0.002 0.000 0.265 194 T C 1.348 176.188 174.700 0.232 0.000 1.039 194 T CA 1.214 63.403 62.100 0.148 0.000 1.150 194 T CB -0.807 68.130 68.868 0.115 0.000 0.864 194 T HN 0.380 nan 8.240 nan 0.000 0.427 195 F N 2.412 122.426 119.950 0.106 0.000 2.202 195 F HA 0.021 4.546 4.527 -0.002 0.000 0.301 195 F C 2.520 178.475 175.800 0.259 0.000 1.082 195 F CA 0.602 58.699 58.000 0.162 0.000 1.313 195 F CB -0.675 38.409 39.000 0.139 0.000 1.024 195 F HN 0.179 nan 8.300 nan 0.000 0.495 196 A N 0.092 123.057 122.820 0.241 0.000 1.898 196 A HA -0.086 4.233 4.320 -0.002 0.000 0.216 196 A C 2.159 179.778 177.584 0.057 0.000 1.181 196 A CA 1.923 54.038 52.037 0.131 0.000 0.620 196 A CB -1.466 17.629 19.000 0.158 0.000 0.819 196 A HN 0.433 nan 8.150 nan 0.000 0.442 197 E N -1.324 118.927 120.200 0.085 0.000 2.077 197 E HA -0.284 4.064 4.350 -0.002 0.000 0.193 197 E C 1.831 178.454 176.600 0.038 0.000 0.989 197 E CA 1.539 57.970 56.400 0.052 0.000 0.800 197 E CB -1.271 28.469 29.700 0.067 0.000 0.746 197 E HN 0.872 nan 8.360 nan 0.000 0.452 198 W N 0.962 122.186 121.300 -0.126 0.000 2.335 198 W HA -0.107 4.552 4.660 -0.001 0.000 0.311 198 W C 2.676 179.046 176.519 -0.249 0.000 1.213 198 W CA 2.795 60.032 57.345 -0.179 0.000 1.274 198 W CB -0.243 29.085 29.460 -0.220 0.000 1.148 198 W HN 0.376 nan 8.180 nan 0.000 0.498 199 A N 0.135 122.871 122.820 -0.141 0.000 1.930 199 A HA -0.199 4.120 4.320 -0.002 0.000 0.217 199 A C 2.040 179.430 177.584 -0.324 0.000 1.175 199 A CA 1.897 53.726 52.037 -0.347 0.000 0.627 199 A CB -0.893 17.980 19.000 -0.212 0.000 0.815 199 A HN 0.398 nan 8.150 nan 0.000 0.443 200 K N -0.261 120.021 120.400 -0.197 0.000 2.057 200 K HA -0.170 4.148 4.320 -0.002 0.000 0.206 200 K C 1.911 178.398 176.600 -0.188 0.000 1.050 200 K CA 1.546 57.744 56.287 -0.149 0.000 0.935 200 K CB -0.172 32.282 32.500 -0.078 0.000 0.715 200 K HN 0.598 nan 8.250 nan 0.000 0.439 201 E N 0.031 120.097 120.200 -0.223 0.000 2.097 201 E HA -0.205 4.144 4.350 -0.002 0.000 0.196 201 E C 1.842 178.265 176.600 -0.295 0.000 1.000 201 E CA 1.418 57.676 56.400 -0.235 0.000 0.804 201 E CB 0.074 29.620 29.700 -0.258 0.000 0.740 201 E HN 0.201 nan 8.360 nan 0.000 0.454 202 R N -0.976 119.260 120.500 -0.440 0.000 2.310 202 R HA 0.082 4.421 4.340 -0.002 0.000 0.202 202 R C 0.800 176.908 176.300 -0.320 0.000 0.933 202 R CA 0.468 56.298 56.100 -0.449 0.000 1.054 202 R CB 0.581 30.448 30.300 -0.722 0.000 0.985 202 R HN 0.231 nan 8.270 nan 0.000 0.489 203 G N 1.656 110.304 108.800 -0.254 0.000 2.221 203 G HA2 -0.272 3.687 3.960 -0.002 0.000 0.265 203 G HA3 -0.272 3.687 3.960 -0.002 0.000 0.265 203 G C -0.011 174.785 174.900 -0.173 0.000 1.041 203 G CA -0.021 44.972 45.100 -0.178 0.000 0.807 203 G HN 0.260 nan 8.290 nan 0.000 0.502 204 I N 0.443 120.886 120.570 -0.212 0.000 2.321 204 I HA 0.311 4.480 4.170 -0.002 0.000 0.291 204 I C 0.638 176.688 176.117 -0.111 0.000 0.998 204 I CA -1.139 60.054 61.300 -0.178 0.000 1.227 204 I CB 1.148 39.007 38.000 -0.235 0.000 1.368 204 I HN 0.301 nan 8.210 nan 0.000 0.466 205 H N 6.957 125.942 119.070 -0.142 0.000 2.610 205 H HA 0.442 4.997 4.556 -0.002 0.000 0.336 205 H C -1.058 174.185 175.328 -0.142 0.000 1.087 205 H CA -0.090 55.888 56.048 -0.118 0.000 1.405 205 H CB 0.818 30.521 29.762 -0.098 0.000 1.460 205 H HN 0.457 nan 8.280 nan 0.000 0.538 206 L N 4.685 125.429 121.223 -0.799 0.000 2.309 206 L HA 0.366 4.705 4.340 -0.002 0.000 0.282 206 L C -0.073 176.250 176.870 -0.911 0.000 1.036 206 L CA -0.444 53.980 54.840 -0.693 0.000 0.806 206 L CB 1.452 43.232 42.059 -0.465 0.000 1.220 206 L HN 0.734 nan 8.230 nan 0.000 0.429 207 E N 2.720 122.426 120.200 -0.823 0.000 2.260 207 E HA 0.436 4.784 4.350 -0.002 0.000 0.266 207 E C -1.806 174.312 176.600 -0.803 0.000 0.887 207 E CA -0.573 55.498 56.400 -0.548 0.000 0.777 207 E CB 1.529 31.164 29.700 -0.109 0.000 1.205 207 E HN 0.265 nan 8.360 nan 0.000 0.414 208 F N 1.975 121.839 119.950 -0.144 0.000 2.458 208 F HA 0.290 4.816 4.527 -0.002 0.000 0.336 208 F C 0.752 176.484 175.800 -0.113 0.000 1.114 208 F CA -0.810 57.073 58.000 -0.196 0.000 0.987 208 F CB 1.816 40.771 39.000 -0.075 0.000 1.130 208 F HN 0.276 nan 8.300 nan 0.000 0.458 209 S N 0.232 115.943 115.700 0.019 0.000 2.585 209 S HA 0.322 4.790 4.470 -0.002 0.000 0.273 209 S C 0.246 174.931 174.600 0.142 0.000 1.339 209 S CA -0.705 57.598 58.200 0.172 0.000 1.028 209 S CB 0.812 64.163 63.200 0.251 0.000 0.906 209 S HN 0.786 nan 8.310 nan 0.000 0.528 210 T N -0.330 114.302 114.554 0.131 0.000 2.900 210 T HA 0.380 4.729 4.350 -0.002 0.000 0.307 210 T C -2.751 171.985 174.700 0.060 0.000 1.065 210 T CA -1.466 60.691 62.100 0.095 0.000 1.105 210 T CB -0.422 68.507 68.868 0.101 0.000 0.979 210 T HN 0.505 nan 8.240 nan 0.000 0.544 211 P HA 0.190 nan 4.420 nan 0.000 0.267 211 P C -0.448 176.855 177.300 0.006 0.000 1.205 211 P CA 0.083 63.104 63.100 -0.132 0.000 0.765 211 P CB -0.252 31.346 31.700 -0.170 0.000 0.828 212 Y N -1.856 118.478 120.300 0.057 0.000 4.928 212 Y HA -0.278 4.270 4.550 -0.002 0.000 0.272 212 Y C 1.103 177.035 175.900 0.053 0.000 0.889 212 Y CA 1.663 59.792 58.100 0.049 0.000 1.783 212 Y CB -2.745 35.737 38.460 0.037 0.000 1.218 212 Y HN 0.758 nan 8.280 nan 0.000 0.500 219 K N 1.040 121.358 120.400 -0.137 0.000 1.991 219 K HA -0.048 4.271 4.320 -0.002 0.000 0.212 219 K C 2.297 178.794 176.600 -0.172 0.000 1.049 219 K CA 2.186 58.390 56.287 -0.138 0.000 0.932 219 K CB -0.317 32.110 32.500 -0.121 0.000 0.717 219 K HN 0.087 nan 8.250 nan 0.000 0.441 220 V N 1.523 121.281 119.914 -0.261 0.000 2.332 220 V HA -0.231 3.888 4.120 -0.002 0.000 0.248 220 V C 2.088 178.044 176.094 -0.231 0.000 1.055 220 V CA 2.173 64.278 62.300 -0.326 0.000 1.038 220 V CB -0.577 30.817 31.823 -0.714 0.000 0.651 220 V HN 0.400 nan 8.190 nan 0.000 0.450 221 E N -0.043 120.034 120.200 -0.205 0.000 2.072 221 E HA -0.133 4.215 4.350 -0.002 0.000 0.191 221 E C 2.371 178.911 176.600 -0.099 0.000 0.985 221 E CA 0.965 57.286 56.400 -0.131 0.000 0.801 221 E CB -0.320 29.317 29.700 -0.106 0.000 0.750 221 E HN 0.491 nan 8.360 nan 0.000 0.452 222 R N 0.405 120.844 120.500 -0.102 0.000 2.081 222 R HA -0.102 4.237 4.340 -0.002 0.000 0.235 222 R C 2.130 178.375 176.300 -0.092 0.000 1.131 222 R CA 1.261 57.309 56.100 -0.086 0.000 0.960 222 R CB -0.167 30.082 30.300 -0.084 0.000 0.856 222 R HN -0.057 nan 8.270 nan 0.000 0.436 223 K N 1.225 121.559 120.400 -0.109 0.000 1.991 223 K HA -0.128 4.190 4.320 -0.002 0.000 0.212 223 K C 1.653 178.193 176.600 -0.100 0.000 1.049 223 K CA 1.620 57.839 56.287 -0.114 0.000 0.932 223 K CB -0.522 31.903 32.500 -0.125 0.000 0.717 223 K HN 0.094 nan 8.250 nan 0.000 0.441 224 N N 0.103 118.749 118.700 -0.090 0.000 2.137 224 N HA -0.174 4.565 4.740 -0.002 0.000 0.190 224 N C 1.811 177.285 175.510 -0.060 0.000 1.017 224 N CA 1.558 54.569 53.050 -0.065 0.000 0.859 224 N CB -0.356 38.103 38.487 -0.046 0.000 1.002 224 N HN 0.293 nan 8.380 nan 0.000 0.428 225 S N 0.978 116.642 115.700 -0.061 0.000 2.368 225 S HA -0.116 4.352 4.470 -0.002 0.000 0.224 225 S C 1.268 175.831 174.600 -0.062 0.000 1.029 225 S CA 1.157 59.325 58.200 -0.053 0.000 0.988 225 S CB -0.093 63.077 63.200 -0.049 0.000 0.838 225 S HN 0.182 nan 8.310 nan 0.000 0.462 226 D N 1.462 121.817 120.400 -0.074 0.000 2.104 226 D HA -0.079 4.559 4.640 -0.002 0.000 0.194 226 D C 1.916 178.161 176.300 -0.091 0.000 0.994 226 D CA 1.301 55.252 54.000 -0.082 0.000 0.830 226 D CB -0.554 40.188 40.800 -0.096 0.000 0.959 226 D HN 0.464 nan 8.370 nan 0.000 0.452 227 I N 1.252 121.763 120.570 -0.098 0.000 2.118 227 I HA -0.319 3.850 4.170 -0.002 0.000 0.241 227 I C 2.362 178.422 176.117 -0.095 0.000 1.070 227 I CA 1.413 62.651 61.300 -0.105 0.000 1.327 227 I CB -0.238 37.701 38.000 -0.100 0.000 1.034 227 I HN -0.003 nan 8.210 nan 0.000 0.405 228 K N 0.534 120.886 120.400 -0.080 0.000 2.009 228 K HA -0.181 4.138 4.320 -0.002 0.000 0.210 228 K C 2.238 178.793 176.600 -0.075 0.000 1.049 228 K CA 1.342 57.582 56.287 -0.078 0.000 0.929 228 K CB -0.420 32.045 32.500 -0.059 0.000 0.714 228 K HN 0.337 nan 8.250 nan 0.000 0.440 229 R N 0.724 121.186 120.500 -0.065 0.000 2.096 229 R HA -0.114 4.224 4.340 -0.002 0.000 0.235 229 R C 2.404 178.668 176.300 -0.060 0.000 1.127 229 R CA 0.948 57.014 56.100 -0.056 0.000 0.968 229 R CB -0.447 29.823 30.300 -0.049 0.000 0.861 229 R HN 0.154 nan 8.270 nan 0.000 0.440 230 L N 0.958 122.136 121.223 -0.074 0.000 2.095 230 L HA -0.046 4.292 4.340 -0.002 0.000 0.204 230 L C 2.014 178.842 176.870 -0.070 0.000 1.080 230 L CA 1.361 56.156 54.840 -0.076 0.000 0.759 230 L CB -0.398 41.601 42.059 -0.100 0.000 0.914 230 L HN 0.073 nan 8.230 nan 0.000 0.439 231 L N -0.849 120.323 121.223 -0.085 0.000 1.970 231 L HA -0.256 4.082 4.340 -0.002 0.000 0.212 231 L C 2.372 179.198 176.870 -0.074 0.000 1.071 231 L CA 2.087 56.872 54.840 -0.092 0.000 0.751 231 L CB -1.120 40.849 42.059 -0.150 0.000 0.889 231 L HN 0.281 nan 8.230 nan 0.000 0.432 232 T N -0.795 113.713 114.554 -0.077 0.000 2.685 232 T HA -0.317 4.032 4.350 -0.002 0.000 0.268 232 T C 1.834 176.513 174.700 -0.034 0.000 1.034 232 T CA 1.914 63.979 62.100 -0.058 0.000 1.149 232 T CB -0.237 68.599 68.868 -0.053 0.000 0.860 232 T HN 0.241 nan 8.240 nan 0.000 0.449 233 K N 0.130 120.511 120.400 -0.032 0.000 2.097 233 K HA -0.019 4.299 4.320 -0.002 0.000 0.205 233 K C 1.782 178.380 176.600 -0.004 0.000 1.050 233 K CA 0.975 57.251 56.287 -0.017 0.000 0.938 233 K CB -0.112 32.376 32.500 -0.020 0.000 0.718 233 K HN 0.138 nan 8.250 nan 0.000 0.442 234 L N 0.638 121.860 121.223 -0.002 0.000 2.416 234 L HA 0.064 4.402 4.340 -0.002 0.000 0.216 234 L C 1.086 177.985 176.870 0.048 0.000 1.098 234 L CA 0.748 55.602 54.840 0.023 0.000 0.840 234 L CB -0.164 41.909 42.059 0.024 0.000 0.981 234 L HN 0.250 nan 8.230 nan 0.000 0.462 235 L N -1.107 120.141 121.223 0.041 0.000 2.718 235 L HA 0.304 4.642 4.340 -0.002 0.000 0.242 235 L C 0.162 177.062 176.870 0.050 0.000 1.203 235 L CA -0.395 54.489 54.840 0.072 0.000 1.011 235 L CB -1.133 40.960 42.059 0.056 0.000 1.250 235 L HN -0.086 nan 8.230 nan 0.000 0.437 236 V N -2.969 116.967 119.914 0.036 0.000 2.628 236 V HA 0.975 5.093 4.120 -0.002 0.000 0.306 236 V C 1.000 177.114 176.094 0.033 0.000 1.045 236 V CA 0.003 62.321 62.300 0.029 0.000 0.905 236 V CB 1.034 32.866 31.823 0.015 0.000 0.997 236 V HN 0.518 nan 8.190 nan 0.000 0.436 237 G N 3.987 112.806 108.800 0.032 0.000 2.284 237 G HA2 -0.290 3.668 3.960 -0.002 0.000 0.261 237 G HA3 -0.290 3.668 3.960 -0.002 0.000 0.261 237 G C 0.516 175.440 174.900 0.040 0.000 0.997 237 G CA 0.743 45.862 45.100 0.031 0.000 0.621 237 G HN 1.777 nan 8.290 nan 0.000 0.534 238 R N -1.088 119.445 120.500 0.054 0.000 2.672 238 R HA 0.362 4.700 4.340 -0.002 0.000 0.228 238 R C -2.227 174.138 176.300 0.108 0.000 1.501 238 R CA -0.641 55.501 56.100 0.070 0.000 1.514 238 R CB 0.709 31.048 30.300 0.065 0.000 1.489 238 R HN 0.213 nan 8.270 nan 0.000 0.747 239 P HA -0.068 nan 4.420 nan 0.000 0.244 239 P C 0.443 177.896 177.300 0.256 0.000 1.211 239 P CA 0.969 64.165 63.100 0.160 0.000 0.760 239 P CB 0.541 32.304 31.700 0.105 0.000 0.961 240 T N -2.485 112.178 114.554 0.182 0.000 2.986 240 T HA 0.196 4.544 4.350 -0.002 0.000 0.264 240 T C 1.364 176.065 174.700 0.001 0.000 0.964 240 T CA 0.466 62.629 62.100 0.104 0.000 0.895 240 T CB -0.094 68.807 68.868 0.055 0.000 1.163 240 T HN 0.061 nan 8.240 nan 0.000 0.517 241 K N 1.598 122.037 120.400 0.065 0.000 2.570 241 K HA 0.298 4.617 4.320 -0.002 0.000 0.210 241 K C 1.441 178.091 176.600 0.084 0.000 1.048 241 K CA -0.090 56.216 56.287 0.032 0.000 1.167 241 K CB -1.333 31.198 32.500 0.052 0.000 0.892 241 K HN 0.758 nan 8.250 nan 0.000 0.480 242 W N -1.580 119.772 121.300 0.085 0.000 2.436 242 W HA -0.140 4.519 4.660 -0.002 0.000 0.284 242 W C 1.491 178.051 176.519 0.069 0.000 1.225 242 W CA 0.703 58.084 57.345 0.061 0.000 1.271 242 W CB -0.540 28.945 29.460 0.041 0.000 1.114 242 W HN 0.403 nan 8.180 nan 0.000 0.559 243 Y N 3.015 123.053 120.300 -0.438 0.000 2.114 243 Y HA -0.291 4.259 4.550 -0.001 0.000 0.282 243 Y C 2.118 177.958 175.900 -0.101 0.000 1.165 243 Y CA 2.636 60.519 58.100 -0.362 0.000 1.148 243 Y CB -0.666 37.491 38.460 -0.505 0.000 0.972 243 Y HN -0.206 nan 8.280 nan 0.000 0.504 244 D N 0.055 120.515 120.400 0.100 0.000 2.264 244 D HA -0.125 4.514 4.640 -0.002 0.000 0.208 244 D C 2.010 178.311 176.300 0.002 0.000 0.966 244 D CA 1.173 55.214 54.000 0.068 0.000 0.864 244 D CB -0.097 40.761 40.800 0.097 0.000 0.933 244 D HN 0.445 nan 8.370 nan 0.000 0.499 245 L N 0.030 121.272 121.223 0.031 0.000 2.375 245 L HA 0.056 4.395 4.340 -0.002 0.000 0.215 245 L C 2.330 179.200 176.870 -0.001 0.000 1.108 245 L CA 0.028 54.890 54.840 0.038 0.000 0.830 245 L CB -0.055 42.055 42.059 0.086 0.000 0.959 245 L HN -0.003 nan 8.230 nan 0.000 0.457 246 L N 0.445 121.653 121.223 -0.026 0.000 2.064 246 L HA -0.239 4.100 4.340 -0.002 0.000 0.216 246 L C -0.215 176.599 176.870 -0.093 0.000 1.077 246 L CA 1.868 56.668 54.840 -0.067 0.000 0.766 246 L CB -1.952 40.030 42.059 -0.128 0.000 0.890 246 L HN 0.277 nan 8.230 nan 0.000 0.435 247 P HA -0.134 nan 4.420 nan 0.000 0.217 247 P C 1.926 179.201 177.300 -0.041 0.000 1.150 247 P CA 1.028 64.094 63.100 -0.057 0.000 0.832 247 P CB 0.087 31.770 31.700 -0.029 0.000 0.787 248 V N -0.572 119.329 119.914 -0.022 0.000 2.591 248 V HA -0.145 3.974 4.120 -0.002 0.000 0.249 248 V C 2.146 178.178 176.094 -0.103 0.000 1.053 248 V CA 1.410 63.706 62.300 -0.006 0.000 1.068 248 V CB -0.818 31.038 31.823 0.054 0.000 0.689 248 V HN -0.119 nan 8.190 nan 0.000 0.462 249 V N 0.177 120.028 119.914 -0.105 0.000 2.252 249 V HA -0.372 3.747 4.120 -0.002 0.000 0.249 249 V C 2.492 178.452 176.094 -0.225 0.000 1.056 249 V CA 2.734 64.940 62.300 -0.157 0.000 1.022 249 V CB -0.814 30.945 31.823 -0.108 0.000 0.641 249 V HN 0.614 nan 8.190 nan 0.000 0.445 250 Q N -0.697 118.980 119.800 -0.205 0.000 2.084 250 Q HA -0.177 4.161 4.340 -0.002 0.000 0.202 250 Q C 2.326 178.145 176.000 -0.302 0.000 0.978 250 Q CA 1.608 57.247 55.803 -0.273 0.000 0.844 250 Q CB -0.269 28.323 28.738 -0.244 0.000 0.898 250 Q HN 0.552 nan 8.270 nan 0.000 0.426 251 L N 0.126 121.229 121.223 -0.201 0.000 2.046 251 L HA -0.228 4.111 4.340 -0.002 0.000 0.208 251 L C 2.488 179.153 176.870 -0.342 0.000 1.077 251 L CA 0.938 55.700 54.840 -0.130 0.000 0.747 251 L CB -0.628 41.480 42.059 0.082 0.000 0.896 251 L HN 0.241 nan 8.230 nan 0.000 0.432 252 A N 0.516 122.932 122.820 -0.674 0.000 1.841 252 A HA -0.213 4.106 4.320 -0.002 0.000 0.216 252 A C 2.197 179.460 177.584 -0.534 0.000 1.199 252 A CA 1.669 53.078 52.037 -1.047 0.000 0.621 252 A CB -0.981 17.495 19.000 -0.874 0.000 0.835 252 A HN 0.334 nan 8.150 nan 0.000 0.445 253 L N -0.161 120.822 121.223 -0.401 0.000 2.103 253 L HA -0.274 4.065 4.340 -0.002 0.000 0.215 253 L C 1.957 178.632 176.870 -0.325 0.000 1.080 253 L CA 1.616 56.261 54.840 -0.324 0.000 0.764 253 L CB -0.660 41.206 42.059 -0.321 0.000 0.890 253 L HN 0.427 nan 8.230 nan 0.000 0.435 254 N N -0.684 117.787 118.700 -0.381 0.000 2.422 254 N HA -0.027 4.712 4.740 -0.002 0.000 0.181 254 N C 0.556 176.000 175.510 -0.109 0.000 1.080 254 N CA 0.522 53.336 53.050 -0.393 0.000 0.893 254 N CB 0.089 38.129 38.487 -0.746 0.000 0.973 254 N HN 0.392 nan 8.380 nan 0.000 0.456 255 N N 0.401 119.057 118.700 -0.073 0.000 2.467 255 N HA 0.101 4.840 4.740 -0.002 0.000 0.278 255 N C -0.746 174.806 175.510 0.070 0.000 1.306 255 N CA 0.106 53.193 53.050 0.061 0.000 0.905 255 N CB 1.031 39.620 38.487 0.170 0.000 1.236 255 N HN -0.090 nan 8.380 nan 0.000 0.509 256 T N 0.759 115.312 114.554 -0.002 0.000 2.767 256 T HA 0.134 4.483 4.350 -0.002 0.000 0.284 256 T C -0.198 174.548 174.700 0.077 0.000 0.973 256 T CA -0.352 61.762 62.100 0.023 0.000 0.996 256 T CB 1.133 69.962 68.868 -0.065 0.000 0.927 256 T HN 0.117 nan 8.240 nan 0.000 0.456 257 Y N 3.422 123.722 120.300 0.000 0.000 2.810 257 Y HA 0.129 4.678 4.550 -0.002 0.000 0.332 257 Y C 0.804 176.692 175.900 -0.020 0.000 1.243 257 Y CA 0.097 58.196 58.100 -0.002 0.000 1.537 257 Y CB 0.336 38.792 38.460 -0.006 0.000 1.265 257 Y HN 0.567 nan 8.280 nan 0.000 0.572 258 S N 8.465 123.828 115.700 -0.562 0.000 2.411 258 S HA 0.307 4.776 4.470 -0.002 0.000 0.294 258 S C -1.649 172.482 174.600 -0.781 0.000 1.115 258 S CA -1.520 56.377 58.200 -0.504 0.000 1.071 258 S CB 0.887 63.912 63.200 -0.292 0.000 0.967 258 S HN 0.642 nan 8.310 nan 0.000 0.488 259 P HA -0.162 nan 4.420 nan 0.000 0.215 259 P C 1.553 178.718 177.300 -0.226 0.000 1.163 259 P CA 0.968 63.913 63.100 -0.260 0.000 0.894 259 P CB 0.043 31.686 31.700 -0.096 0.000 0.791 260 V N -1.600 118.201 119.914 -0.187 0.000 2.237 260 V HA -0.163 3.956 4.120 -0.002 0.000 0.245 260 V C 1.366 177.373 176.094 -0.145 0.000 1.046 260 V CA 1.520 63.742 62.300 -0.131 0.000 1.007 260 V CB -1.066 30.697 31.823 -0.099 0.000 0.638 260 V HN -0.026 nan 8.190 nan 0.000 0.445 261 L N -0.436 120.678 121.223 -0.181 0.000 2.399 261 L HA 0.308 4.647 4.340 -0.002 0.000 0.265 261 L C 1.339 178.022 176.870 -0.311 0.000 1.089 261 L CA 0.019 54.760 54.840 -0.166 0.000 0.802 261 L CB 0.335 42.359 42.059 -0.058 0.000 1.180 261 L HN 0.016 nan 8.230 nan 0.000 0.454 262 K N 0.542 120.713 120.400 -0.381 0.000 2.209 262 K HA -0.084 4.235 4.320 -0.002 0.000 0.204 262 K C -0.352 175.957 176.600 -0.484 0.000 1.048 262 K CA 1.286 57.253 56.287 -0.533 0.000 0.940 262 K CB -0.373 31.574 32.500 -0.923 0.000 0.729 262 K HN 0.299 nan 8.250 nan 0.000 0.451 263 Y N 1.181 121.450 120.300 -0.052 0.000 2.488 263 Y HA 0.142 4.691 4.550 -0.002 0.000 0.325 263 Y C 1.097 176.978 175.900 -0.031 0.000 1.204 263 Y CA -1.379 56.726 58.100 0.009 0.000 1.229 263 Y CB 0.763 39.237 38.460 0.024 0.000 1.274 263 Y HN -0.069 nan 8.280 nan 0.000 0.493 264 T N -1.848 112.845 114.554 0.231 0.000 2.788 264 T HA 0.199 4.547 4.350 -0.002 0.000 0.287 264 T C -2.107 172.670 174.700 0.128 0.000 1.007 264 T CA -1.706 60.477 62.100 0.138 0.000 1.005 264 T CB 1.154 70.123 68.868 0.168 0.000 1.012 264 T HN 0.325 nan 8.240 nan 0.000 0.530 265 P HA -0.065 nan 4.420 nan 0.000 0.217 265 P C 1.329 178.746 177.300 0.195 0.000 1.150 265 P CA 1.237 64.389 63.100 0.087 0.000 0.832 265 P CB -0.181 31.511 31.700 -0.014 0.000 0.787 266 H N 0.018 119.194 119.070 0.177 0.000 2.290 266 H HA -0.151 4.403 4.556 -0.002 0.000 0.298 266 H C 2.103 177.523 175.328 0.154 0.000 1.087 266 H CA 1.948 58.169 56.048 0.289 0.000 1.291 266 H CB -0.387 29.583 29.762 0.347 0.000 1.369 266 H HN 0.046 nan 8.280 nan 0.000 0.492 267 Q N -0.069 119.936 119.800 0.341 0.000 2.077 267 Q HA -0.182 4.156 4.340 -0.002 0.000 0.206 267 Q C 2.579 178.557 176.000 -0.038 0.000 0.989 267 Q CA 1.963 57.877 55.803 0.186 0.000 0.853 267 Q CB -0.100 28.748 28.738 0.183 0.000 0.907 267 Q HN 0.523 nan 8.270 nan 0.000 0.418 268 L N -0.185 121.002 121.223 -0.061 0.000 2.056 268 L HA -0.196 4.142 4.340 -0.002 0.000 0.207 268 L C 2.335 179.060 176.870 -0.241 0.000 1.078 268 L CA 0.458 55.213 54.840 -0.143 0.000 0.749 268 L CB -0.344 41.672 42.059 -0.072 0.000 0.901 268 L HN 0.244 nan 8.230 nan 0.000 0.433 269 L N -0.874 120.117 121.223 -0.387 0.000 2.056 269 L HA -0.120 4.219 4.340 -0.002 0.000 0.207 269 L C 1.824 178.284 176.870 -0.683 0.000 1.078 269 L CA 1.937 56.356 54.840 -0.701 0.000 0.749 269 L CB -0.264 41.067 42.059 -1.212 0.000 0.901 269 L HN 0.087 nan 8.230 nan 0.000 0.433 270 F N -1.394 118.422 119.950 -0.222 0.000 2.720 270 F HA 0.383 4.909 4.527 -0.002 0.000 0.301 270 F C 1.729 177.461 175.800 -0.113 0.000 1.103 270 F CA 0.229 58.115 58.000 -0.189 0.000 1.291 270 F CB -0.067 38.748 39.000 -0.308 0.000 1.086 270 F HN 0.080 nan 8.300 nan 0.000 0.592 271 G N 2.312 111.121 108.800 0.015 0.000 2.160 271 G HA2 -0.306 3.653 3.960 -0.002 0.000 0.251 271 G HA3 -0.306 3.653 3.960 -0.002 0.000 0.251 271 G C -0.034 174.890 174.900 0.039 0.000 1.008 271 G CA 0.620 45.711 45.100 -0.016 0.000 0.724 271 G HN 0.509 nan 8.290 nan 0.000 0.514 272 I N -4.577 116.068 120.570 0.126 0.000 3.095 272 I HA 0.717 4.885 4.170 -0.002 0.000 0.310 272 I C -0.551 175.718 176.117 0.254 0.000 1.196 272 I CA -1.703 59.691 61.300 0.158 0.000 0.985 272 I CB 1.340 39.435 38.000 0.158 0.000 1.250 272 I HN -0.164 nan 8.210 nan 0.000 0.446 273 D N 2.004 122.511 120.400 0.178 0.000 2.382 273 D HA 0.314 4.952 4.640 -0.002 0.000 0.240 273 D C -0.073 176.294 176.300 0.111 0.000 1.146 273 D CA 0.425 54.513 54.000 0.146 0.000 0.897 273 D CB 1.098 41.948 40.800 0.085 0.000 1.197 273 D HN 0.681 nan 8.370 nan 0.000 0.432 274 S N 0.838 116.480 115.700 -0.097 0.000 2.687 274 S HA 0.240 4.709 4.470 -0.002 0.000 0.283 274 S C 0.741 175.253 174.600 -0.146 0.000 1.170 274 S CA -0.676 57.297 58.200 -0.379 0.000 1.008 274 S CB 0.865 63.567 63.200 -0.830 0.000 1.026 274 S HN 0.317 nan 8.310 nan 0.000 0.541 275 N N 0.969 119.602 118.700 -0.112 0.000 2.422 275 N HA 0.059 4.798 4.740 -0.002 0.000 0.181 275 N C -0.011 175.452 175.510 -0.078 0.000 1.080 275 N CA 0.701 53.714 53.050 -0.061 0.000 0.893 275 N CB 0.193 38.661 38.487 -0.031 0.000 0.973 275 N HN 0.808 nan 8.380 nan 0.000 0.456 276 T N -0.247 114.252 114.554 -0.091 0.000 3.155 276 T HA 0.414 4.763 4.350 -0.002 0.000 0.384 276 T C -3.057 171.589 174.700 -0.090 0.000 1.351 276 T CA -2.003 60.030 62.100 -0.112 0.000 1.198 276 T CB 1.899 70.744 68.868 -0.038 0.000 1.106 276 T HN -0.144 nan 8.240 nan 0.000 0.564 277 P HA 0.418 nan 4.420 nan 0.000 0.285 277 P C -0.957 176.279 177.300 -0.107 0.000 1.259 277 P CA -0.752 62.324 63.100 -0.040 0.000 0.794 277 P CB 0.427 32.102 31.700 -0.043 0.000 0.940 278 F N 1.738 121.672 119.950 -0.026 0.000 2.384 278 F HA 0.356 4.882 4.527 -0.002 0.000 0.359 278 F C 1.568 177.357 175.800 -0.017 0.000 1.143 278 F CA -0.275 57.711 58.000 -0.022 0.000 1.216 278 F CB 0.390 39.375 39.000 -0.025 0.000 1.512 278 F HN 0.371 nan 8.300 nan 0.000 0.573 279 A N 1.980 124.818 122.820 0.031 0.000 1.929 279 A HA -0.111 4.207 4.320 -0.002 0.000 0.216 279 A C 1.499 179.100 177.584 0.028 0.000 1.176 279 A CA 0.736 52.779 52.037 0.009 0.000 0.628 279 A CB -0.254 18.724 19.000 -0.037 0.000 0.816 279 A HN 0.497 nan 8.150 nan 0.000 0.444 280 N N 1.776 120.501 118.700 0.042 0.000 3.027 280 N HA 0.011 4.750 4.740 -0.002 0.000 0.309 280 N C -0.210 175.364 175.510 0.107 0.000 1.222 280 N CA 0.214 53.301 53.050 0.063 0.000 1.187 280 N CB -0.470 38.050 38.487 0.056 0.000 1.458 280 N HN 0.570 nan 8.380 nan 0.000 0.535 281 Q N 0.830 120.677 119.800 0.077 0.000 2.239 281 Q HA -0.073 4.266 4.340 -0.002 0.000 0.286 281 Q C -0.238 175.786 176.000 0.039 0.000 1.102 281 Q CA 0.387 56.225 55.803 0.059 0.000 0.936 281 Q CB 0.478 29.242 28.738 0.043 0.000 1.127 281 Q HN 0.343 nan 8.270 nan 0.000 0.380 282 D N 0.960 121.380 120.400 0.033 0.000 2.478 282 D HA 0.089 4.728 4.640 -0.002 0.000 0.274 282 D C 1.172 177.477 176.300 0.008 0.000 1.234 282 D CA 0.400 54.413 54.000 0.022 0.000 1.069 282 D CB 0.988 41.801 40.800 0.022 0.000 1.113 282 D HN 0.620 nan 8.370 nan 0.000 0.571 283 T N -1.368 113.188 114.554 0.004 0.000 2.809 283 T HA -0.054 4.295 4.350 -0.002 0.000 0.260 283 T C 1.646 176.342 174.700 -0.008 0.000 1.039 283 T CA 1.027 63.126 62.100 -0.001 0.000 1.141 283 T CB -0.114 68.753 68.868 -0.001 0.000 0.869 283 T HN 0.334 nan 8.240 nan 0.000 0.437 284 L N 0.319 121.535 121.223 -0.011 0.000 5.174 284 L HA -0.151 4.187 4.340 -0.002 0.000 0.420 284 L C -0.740 176.119 176.870 -0.018 0.000 0.973 284 L CA 1.185 56.013 54.840 -0.020 0.000 1.381 284 L CB -1.746 40.296 42.059 -0.028 0.000 1.819 284 L HN 0.398 nan 8.230 nan 0.000 0.645 285 D N -0.701 119.692 120.400 -0.013 0.000 2.193 285 D HA 0.624 5.263 4.640 -0.002 0.000 0.249 285 D C -0.074 176.221 176.300 -0.009 0.000 1.034 285 D CA -0.304 53.689 54.000 -0.011 0.000 0.902 285 D CB 0.754 41.549 40.800 -0.009 0.000 1.182 285 D HN 0.139 nan 8.370 nan 0.000 0.436 286 L N 1.859 123.077 121.223 -0.009 0.000 2.360 286 L HA 0.252 4.591 4.340 -0.002 0.000 0.276 286 L C 1.189 178.057 176.870 -0.004 0.000 1.121 286 L CA -0.455 54.382 54.840 -0.006 0.000 0.845 286 L CB 0.209 42.264 42.059 -0.007 0.000 1.143 286 L HN 0.453 nan 8.230 nan 0.000 0.452 287 T N -0.654 113.899 114.554 -0.002 0.000 2.726 287 T HA 0.145 4.494 4.350 -0.002 0.000 0.294 287 T C 1.171 175.871 174.700 -0.000 0.000 1.013 287 T CA -0.440 61.660 62.100 -0.000 0.000 0.996 287 T CB 0.892 69.761 68.868 0.001 0.000 1.016 287 T HN 0.633 nan 8.240 nan 0.000 0.529 288 R N 0.150 120.650 120.500 0.000 0.000 2.096 288 R HA -0.095 4.244 4.340 -0.002 0.000 0.235 288 R C 2.437 178.738 176.300 0.001 0.000 1.127 288 R CA 1.575 57.675 56.100 0.000 0.000 0.968 288 R CB -0.216 30.084 30.300 0.000 0.000 0.861 288 R HN 0.810 nan 8.270 nan 0.000 0.440 289 E N 0.213 120.415 120.200 0.002 0.000 2.017 289 E HA -0.226 4.122 4.350 -0.002 0.000 0.193 289 E C 1.907 178.510 176.600 0.004 0.000 0.997 289 E CA 1.611 58.013 56.400 0.004 0.000 0.804 289 E CB -0.066 29.637 29.700 0.005 0.000 0.757 289 E HN 0.464 nan 8.360 nan 0.000 0.448 290 E N 0.832 121.034 120.200 0.004 0.000 2.085 290 E HA -0.207 4.141 4.350 -0.002 0.000 0.194 290 E C 2.086 178.687 176.600 0.002 0.000 0.994 290 E CA 0.976 57.378 56.400 0.004 0.000 0.801 290 E CB -0.028 29.673 29.700 0.003 0.000 0.743 290 E HN 0.266 nan 8.360 nan 0.000 0.453 291 E N 0.079 120.279 120.200 0.000 0.000 2.051 291 E HA -0.226 4.122 4.350 -0.002 0.000 0.192 291 E C 2.496 179.096 176.600 0.000 0.000 0.991 291 E CA 1.394 57.793 56.400 -0.001 0.000 0.799 291 E CB -0.226 29.473 29.700 -0.002 0.000 0.748 291 E HN 0.309 nan 8.360 nan 0.000 0.449 292 L N 0.576 121.799 121.223 0.001 0.000 2.056 292 L HA -0.069 4.270 4.340 -0.002 0.000 0.207 292 L C 2.306 179.178 176.870 0.003 0.000 1.078 292 L CA 2.350 57.191 54.840 0.002 0.000 0.749 292 L CB -1.406 40.655 42.059 0.002 0.000 0.901 292 L HN 0.228 nan 8.230 nan 0.000 0.433 293 S N -1.668 114.035 115.700 0.004 0.000 2.634 293 S HA 0.251 4.720 4.470 -0.002 0.000 0.221 293 S C 1.539 176.144 174.600 0.007 0.000 0.952 293 S CA 0.687 58.891 58.200 0.006 0.000 0.930 293 S CB 0.162 63.367 63.200 0.008 0.000 0.780 293 S HN 0.618 nan 8.310 nan 0.000 0.498 294 L N 0.605 121.830 121.223 0.004 0.000 2.408 294 L HA 0.464 4.802 4.340 -0.002 0.000 0.215 294 L C 1.677 178.548 176.870 0.001 0.000 1.081 294 L CA 1.069 55.910 54.840 0.003 0.000 0.840 294 L CB -0.332 41.727 42.059 -0.001 0.000 1.002 294 L HN 0.277 nan 8.230 nan 0.000 0.468 295 L N -0.319 120.905 121.223 0.001 0.000 2.156 295 L HA -0.127 4.212 4.340 -0.002 0.000 0.208 295 L C 3.051 179.923 176.870 0.003 0.000 1.095 295 L CA 1.290 56.131 54.840 0.001 0.000 0.770 295 L CB -1.104 40.955 42.059 0.001 0.000 0.914 295 L HN 0.466 nan 8.230 nan 0.000 0.439 296 Q N 0.517 120.319 119.800 0.004 0.000 2.046 296 Q HA -0.254 4.085 4.340 -0.002 0.000 0.200 296 Q C 1.985 177.990 176.000 0.007 0.000 0.975 296 Q CA 1.796 57.603 55.803 0.006 0.000 0.836 296 Q CB -0.847 27.895 28.738 0.006 0.000 0.896 296 Q HN 0.580 nan 8.270 nan 0.000 0.428 297 E N -0.545 119.660 120.200 0.008 0.000 2.171 297 E HA -0.051 4.298 4.350 -0.002 0.000 0.197 297 E C 1.191 177.796 176.600 0.009 0.000 0.997 297 E CA 1.021 57.428 56.400 0.011 0.000 0.810 297 E CB -0.027 29.681 29.700 0.014 0.000 0.738 297 E HN 0.682 nan 8.360 nan 0.000 0.467 298 I N 0.165 120.738 120.570 0.005 0.000 3.626 298 I HA 0.197 4.366 4.170 -0.002 0.000 0.345 298 I C 0.062 176.181 176.117 0.003 0.000 1.502 298 I CA -0.071 61.231 61.300 0.003 0.000 1.135 298 I CB -0.387 37.613 38.000 -0.000 0.000 1.456 298 I HN -0.073 nan 8.210 nan 0.000 0.460 299 R N 0.000 120.503 120.500 0.005 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 0.004 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