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 3bm1_1_B DATA FIRST_RESID 1 DATA SEQUENCE MDALELLINR RSASRLAEPA PTGEQLQNIL RAGMRAPDHK SMQPWHFFVI DATA SEQUENCE EGEGRERFSA VLEQGAIAAG SDDKAIDKAR NAPFRAPLII TVVAKCEENH DATA SEQUENCE KVPRWEQEMS AGCAVMAMQM AAVAQGFGGI WRSGALTESP VVREAFGCRE DATA SEQUENCE QDKIVGFLYL GTPQLKXXXX XXVPDPTPFV TYF 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 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.299 176.300 -0.002 0.000 1.140 1 M CA 0.000 55.298 55.300 -0.004 0.000 0.988 1 M CB 0.000 32.598 32.600 -0.004 0.000 1.302 2 D N 1.407 121.806 120.400 -0.002 0.000 2.417 2 D HA 0.548 5.164 4.640 -0.040 0.000 0.250 2 D C 1.117 177.417 176.300 -0.000 0.000 1.166 2 D CA 1.070 55.070 54.000 -0.001 0.000 0.881 2 D CB 1.814 42.614 40.800 -0.000 0.000 1.164 2 D HN 0.754 nan 8.370 nan 0.000 0.467 3 A N 4.471 127.291 122.820 -0.001 0.000 1.842 3 A HA -0.212 4.084 4.320 -0.040 0.000 0.217 3 A C 2.268 179.852 177.584 -0.000 0.000 1.206 3 A CA 1.308 53.344 52.037 -0.001 0.000 0.630 3 A CB -1.080 17.919 19.000 -0.002 0.000 0.839 3 A HN 0.768 nan 8.150 nan 0.000 0.447 4 L N -0.787 120.437 121.223 0.001 0.000 2.021 4 L HA -0.301 4.015 4.340 -0.040 0.000 0.215 4 L C 2.775 179.646 176.870 0.002 0.000 1.074 4 L CA 2.361 57.202 54.840 0.002 0.000 0.760 4 L CB -0.429 41.632 42.059 0.004 0.000 0.889 4 L HN 0.702 nan 8.230 nan 0.000 0.433 5 E N -0.342 119.859 120.200 0.002 0.000 2.085 5 E HA -0.282 4.044 4.350 -0.040 0.000 0.194 5 E C 2.246 178.848 176.600 0.002 0.000 0.994 5 E CA 1.209 57.610 56.400 0.002 0.000 0.801 5 E CB -0.069 29.631 29.700 0.001 0.000 0.743 5 E HN 0.406 nan 8.360 nan 0.000 0.453 6 L N 0.960 122.184 121.223 0.001 0.000 2.046 6 L HA -0.162 4.154 4.340 -0.040 0.000 0.208 6 L C 2.202 179.074 176.870 0.002 0.000 1.077 6 L CA 1.458 56.300 54.840 0.002 0.000 0.747 6 L CB -0.621 41.438 42.059 0.001 0.000 0.896 6 L HN 0.303 nan 8.230 nan 0.000 0.432 7 L N -0.378 120.846 121.223 0.000 0.000 2.093 7 L HA -0.198 4.118 4.340 -0.040 0.000 0.208 7 L C 2.343 179.212 176.870 -0.002 0.000 1.085 7 L CA 0.681 55.521 54.840 -0.001 0.000 0.755 7 L CB -0.296 41.762 42.059 -0.002 0.000 0.904 7 L HN 0.213 nan 8.230 nan 0.000 0.435 8 I N -0.519 120.051 120.570 -0.000 0.000 3.419 8 I HA -0.066 4.080 4.170 -0.040 0.000 0.286 8 I C 0.535 176.652 176.117 -0.000 0.000 1.268 8 I CA 0.961 62.260 61.300 -0.000 0.000 1.414 8 I CB -0.935 37.067 38.000 0.003 0.000 1.074 8 I HN 0.284 nan 8.210 nan 0.000 0.457 9 N N 0.178 118.879 118.700 0.001 0.000 2.299 9 N HA 0.113 4.829 4.740 -0.040 0.000 0.246 9 N C 0.449 175.962 175.510 0.004 0.000 1.254 9 N CA -0.236 52.815 53.050 0.002 0.000 0.879 9 N CB 0.548 39.037 38.487 0.003 0.000 1.214 9 N HN 0.063 nan 8.380 nan 0.000 0.510 10 R N 1.410 121.913 120.500 0.004 0.000 2.502 10 R HA 0.153 4.469 4.340 -0.040 0.000 0.292 10 R C -0.599 175.709 176.300 0.013 0.000 0.998 10 R CA 0.502 56.608 56.100 0.010 0.000 1.056 10 R CB 0.297 30.604 30.300 0.012 0.000 0.939 10 R HN -0.010 nan 8.270 nan 0.000 0.411 11 R N 1.205 121.717 120.500 0.019 0.000 2.771 11 R HA 0.339 4.655 4.340 -0.040 0.000 0.274 11 R C -1.156 175.164 176.300 0.035 0.000 0.987 11 R CA -0.471 55.642 56.100 0.021 0.000 0.908 11 R CB 2.464 32.773 30.300 0.016 0.000 1.213 11 R HN 0.575 nan 8.270 nan 0.000 0.468 12 S N 0.607 116.331 115.700 0.039 0.000 2.525 12 S HA 0.789 5.235 4.470 -0.040 0.000 0.290 12 S C -0.955 173.673 174.600 0.047 0.000 1.152 12 S CA -0.721 57.513 58.200 0.056 0.000 1.072 12 S CB 1.791 65.031 63.200 0.067 0.000 1.027 12 S HN 0.620 nan 8.310 nan 0.000 0.500 13 A N 2.382 125.237 122.820 0.058 0.000 2.311 13 A HA 0.684 4.980 4.320 -0.040 0.000 0.306 13 A C 0.278 177.894 177.584 0.053 0.000 1.189 13 A CA -0.769 51.298 52.037 0.049 0.000 0.791 13 A CB 0.618 19.649 19.000 0.052 0.000 1.172 13 A HN 0.800 nan 8.150 nan 0.000 0.481 14 S N 2.241 117.960 115.700 0.031 0.000 2.686 14 S HA 0.705 5.151 4.470 -0.040 0.000 0.270 14 S C 0.187 174.802 174.600 0.025 0.000 1.194 14 S CA -0.638 57.570 58.200 0.014 0.000 0.990 14 S CB 0.255 63.447 63.200 -0.013 0.000 1.029 14 S HN 0.844 nan 8.310 nan 0.000 0.560 15 R N -0.282 120.229 120.500 0.018 0.000 2.717 15 R HA -0.110 4.206 4.340 -0.040 0.000 0.298 15 R C -1.293 175.041 176.300 0.057 0.000 0.971 15 R CA 0.272 56.393 56.100 0.034 0.000 0.773 15 R CB -2.209 28.105 30.300 0.024 0.000 2.073 15 R HN 0.581 nan 8.270 nan 0.000 0.494 16 L N 0.786 122.058 121.223 0.082 0.000 2.319 16 L HA 0.962 5.278 4.340 -0.040 0.000 0.267 16 L C 0.391 177.324 176.870 0.106 0.000 1.011 16 L CA -0.816 54.086 54.840 0.103 0.000 0.818 16 L CB 2.084 44.224 42.059 0.135 0.000 1.316 16 L HN 0.537 nan 8.230 nan 0.000 0.432 17 A N -0.001 122.883 122.820 0.107 0.000 2.567 17 A HA 0.610 4.906 4.320 -0.040 0.000 0.289 17 A C -1.212 176.438 177.584 0.110 0.000 1.177 17 A CA -0.666 51.430 52.037 0.100 0.000 0.694 17 A CB 1.247 20.293 19.000 0.076 0.000 1.292 17 A HN 0.552 nan 8.150 nan 0.000 0.425 18 E N 1.343 121.601 120.200 0.096 0.000 2.415 18 E HA 0.269 4.596 4.350 -0.040 0.000 0.262 18 E C -2.064 174.598 176.600 0.104 0.000 1.038 18 E CA -0.694 55.765 56.400 0.097 0.000 0.921 18 E CB 0.320 30.066 29.700 0.077 0.000 0.950 18 E HN 0.454 nan 8.360 nan 0.000 0.438 19 P HA 0.324 nan 4.420 nan 0.000 0.285 19 P C -1.167 176.255 177.300 0.203 0.000 1.269 19 P CA -0.566 62.621 63.100 0.146 0.000 0.844 19 P CB 1.241 33.027 31.700 0.142 0.000 1.094 20 A N 2.452 125.323 122.820 0.086 0.000 2.264 20 A HA 0.627 4.923 4.320 -0.040 0.000 0.304 20 A C -2.314 175.119 177.584 -0.253 0.000 1.100 20 A CA -1.807 50.201 52.037 -0.047 0.000 0.839 20 A CB -1.004 17.957 19.000 -0.066 0.000 1.121 20 A HN 0.388 nan 8.150 nan 0.000 0.496 21 P HA 0.245 nan 4.420 nan 0.000 0.267 21 P C -0.168 176.926 177.300 -0.344 0.000 1.205 21 P CA 0.419 62.973 63.100 -0.909 0.000 0.765 21 P CB 0.770 31.854 31.700 -1.027 0.000 0.828 22 T N -0.609 113.835 114.554 -0.183 0.000 2.887 22 T HA 0.702 5.028 4.350 -0.040 0.000 0.292 22 T C 0.557 175.223 174.700 -0.057 0.000 1.087 22 T CA -0.077 61.967 62.100 -0.093 0.000 1.009 22 T CB 1.500 70.345 68.868 -0.038 0.000 1.203 22 T HN 0.625 nan 8.240 nan 0.000 0.518 23 G N 1.342 110.117 108.800 -0.042 0.000 2.634 23 G HA2 -0.306 3.630 3.960 -0.040 0.000 0.309 23 G HA3 -0.306 3.630 3.960 -0.040 0.000 0.309 23 G C 0.807 175.688 174.900 -0.032 0.000 1.265 23 G CA 0.719 45.804 45.100 -0.026 0.000 0.998 23 G HN 0.852 nan 8.290 nan 0.000 0.551 24 E N 0.536 120.726 120.200 -0.016 0.000 2.209 24 E HA -0.143 4.183 4.350 -0.040 0.000 0.196 24 E C 2.788 179.374 176.600 -0.024 0.000 0.993 24 E CA 1.745 58.136 56.400 -0.015 0.000 0.819 24 E CB -0.254 29.446 29.700 -0.001 0.000 0.745 24 E HN 0.592 nan 8.360 nan 0.000 0.477 25 Q N 0.053 119.840 119.800 -0.022 0.000 2.050 25 Q HA -0.131 4.185 4.340 -0.040 0.000 0.202 25 Q C 2.374 178.302 176.000 -0.120 0.000 0.980 25 Q CA 0.734 56.514 55.803 -0.038 0.000 0.840 25 Q CB -0.606 28.122 28.738 -0.016 0.000 0.898 25 Q HN 0.250 nan 8.270 nan 0.000 0.424 26 L N 1.153 122.291 121.223 -0.141 0.000 2.072 26 L HA -0.124 4.192 4.340 -0.040 0.000 0.205 26 L C 2.170 178.969 176.870 -0.118 0.000 1.079 26 L CA 1.676 56.420 54.840 -0.159 0.000 0.752 26 L CB -0.551 41.422 42.059 -0.143 0.000 0.906 26 L HN 0.049 nan 8.230 nan 0.000 0.436 27 Q N -0.054 119.697 119.800 -0.081 0.000 2.124 27 Q HA -0.207 4.109 4.340 -0.040 0.000 0.202 27 Q C 2.111 178.072 176.000 -0.065 0.000 0.977 27 Q CA 1.993 57.759 55.803 -0.061 0.000 0.850 27 Q CB -0.726 27.988 28.738 -0.039 0.000 0.901 27 Q HN 0.706 nan 8.270 nan 0.000 0.429 28 N N 0.094 118.757 118.700 -0.062 0.000 2.223 28 N HA -0.098 4.618 4.740 -0.040 0.000 0.185 28 N C 1.841 177.298 175.510 -0.088 0.000 1.016 28 N CA 0.625 53.641 53.050 -0.057 0.000 0.863 28 N CB -0.048 38.418 38.487 -0.036 0.000 0.983 28 N HN 0.203 nan 8.380 nan 0.000 0.429 29 I N 0.407 120.904 120.570 -0.121 0.000 2.286 29 I HA -0.193 3.953 4.170 -0.040 0.000 0.245 29 I C 1.579 177.563 176.117 -0.220 0.000 1.104 29 I CA 0.618 61.815 61.300 -0.172 0.000 1.397 29 I CB -0.044 37.836 38.000 -0.201 0.000 1.072 29 I HN 0.156 nan 8.210 nan 0.000 0.417 30 L N 0.384 121.496 121.223 -0.185 0.000 2.141 30 L HA -0.131 4.185 4.340 -0.040 0.000 0.209 30 L C 2.557 179.369 176.870 -0.097 0.000 1.094 30 L CA 1.618 56.355 54.840 -0.171 0.000 0.763 30 L CB -1.424 40.602 42.059 -0.054 0.000 0.908 30 L HN 0.192 nan 8.230 nan 0.000 0.437 31 R N -0.165 120.289 120.500 -0.077 0.000 2.075 31 R HA -0.051 4.265 4.340 -0.040 0.000 0.232 31 R C 2.389 178.642 176.300 -0.078 0.000 1.126 31 R CA 1.380 57.453 56.100 -0.046 0.000 0.963 31 R CB -0.427 29.852 30.300 -0.034 0.000 0.858 31 R HN 0.346 nan 8.270 nan 0.000 0.435 32 A N 0.087 122.835 122.820 -0.120 0.000 1.902 32 A HA -0.059 4.237 4.320 -0.040 0.000 0.217 32 A C 2.357 179.813 177.584 -0.213 0.000 1.181 32 A CA 1.700 53.653 52.037 -0.139 0.000 0.623 32 A CB -1.276 17.639 19.000 -0.141 0.000 0.818 32 A HN 0.462 nan 8.150 nan 0.000 0.443 33 G N 0.647 109.256 108.800 -0.319 0.000 2.440 33 G HA2 -0.279 3.657 3.960 -0.040 0.000 0.218 33 G HA3 -0.279 3.657 3.960 -0.040 0.000 0.218 33 G C 1.537 176.157 174.900 -0.468 0.000 1.154 33 G CA 1.360 46.157 45.100 -0.506 0.000 0.767 33 G HN 0.787 nan 8.290 nan 0.000 0.552 34 M N -0.602 118.840 119.600 -0.263 0.000 2.691 34 M HA 0.376 4.832 4.480 -0.040 0.000 0.227 34 M C 1.118 177.391 176.300 -0.045 0.000 1.120 34 M CA 0.551 55.683 55.300 -0.280 0.000 1.034 34 M CB 0.393 33.062 32.600 0.114 0.000 1.675 34 M HN -0.126 nan 8.290 nan 0.000 0.514 35 R N 0.926 121.367 120.500 -0.098 0.000 2.546 35 R HA 0.485 4.802 4.340 -0.040 0.000 0.320 35 R C 0.088 176.378 176.300 -0.017 0.000 1.021 35 R CA 0.084 56.177 56.100 -0.011 0.000 1.088 35 R CB -0.079 30.206 30.300 -0.024 0.000 1.278 35 R HN 0.473 nan 8.270 nan 0.000 0.557 36 A N 3.013 125.792 122.820 -0.068 0.000 2.366 36 A HA 0.394 4.690 4.320 -0.040 0.000 0.249 36 A C -1.836 175.801 177.584 0.088 0.000 1.084 36 A CA -0.930 51.087 52.037 -0.034 0.000 0.794 36 A CB -0.319 18.604 19.000 -0.128 0.000 1.034 36 A HN -0.009 nan 8.150 nan 0.000 0.491 37 P HA 0.152 nan 4.420 nan 0.000 0.267 37 P C -1.113 176.274 177.300 0.145 0.000 1.200 37 P CA 0.321 63.471 63.100 0.083 0.000 0.772 37 P CB 0.650 32.378 31.700 0.047 0.000 0.855 38 D N 0.561 121.036 120.400 0.126 0.000 2.375 38 D HA 0.096 4.712 4.640 -0.040 0.000 0.241 38 D C -1.002 175.358 176.300 0.099 0.000 1.361 38 D CA -0.386 53.696 54.000 0.136 0.000 0.995 38 D CB 0.152 41.059 40.800 0.178 0.000 1.312 38 D HN 0.409 nan 8.370 nan 0.000 0.576 39 H N 4.134 123.173 119.070 -0.050 0.000 2.975 39 H HA 0.074 4.606 4.556 -0.041 0.000 0.303 39 H C 0.283 175.551 175.328 -0.100 0.000 1.023 39 H CA 0.019 56.016 56.048 -0.086 0.000 1.473 39 H CB 0.407 30.087 29.762 -0.136 0.000 1.498 39 H HN 0.234 nan 8.280 nan 0.000 0.549 40 K N 2.525 123.016 120.400 0.152 0.000 3.281 40 K HA -0.195 4.101 4.320 -0.040 0.000 0.295 40 K C 0.115 176.683 176.600 -0.052 0.000 1.233 40 K CA 0.979 57.253 56.287 -0.021 0.000 0.866 40 K CB -2.107 30.279 32.500 -0.191 0.000 1.265 40 K HN 0.828 nan 8.250 nan 0.000 0.482 41 S N -0.725 114.961 115.700 -0.023 0.000 3.477 41 S HA -0.232 4.214 4.470 -0.040 0.000 0.371 41 S C 1.114 175.634 174.600 -0.135 0.000 0.965 41 S CA 1.307 59.473 58.200 -0.055 0.000 1.239 41 S CB -0.928 62.250 63.200 -0.038 0.000 0.918 41 S HN 0.427 nan 8.310 nan 0.000 0.498 42 M N -0.198 119.294 119.600 -0.180 0.000 2.514 42 M HA 0.041 4.497 4.480 -0.040 0.000 0.258 42 M C 0.963 177.006 176.300 -0.428 0.000 1.119 42 M CA 0.588 55.737 55.300 -0.251 0.000 1.111 42 M CB -0.100 32.364 32.600 -0.226 0.000 1.390 42 M HN 0.430 nan 8.290 nan 0.000 0.475 43 Q N 0.679 120.114 119.800 -0.609 0.000 2.431 43 Q HA -0.149 4.167 4.340 -0.040 0.000 0.344 43 Q C -1.994 173.135 176.000 -1.453 0.000 1.384 43 Q CA -0.133 54.832 55.803 -1.396 0.000 0.984 43 Q CB -1.559 26.558 28.738 -1.034 0.000 1.204 43 Q HN 0.371 nan 8.270 nan 0.000 0.392 44 P HA -0.019 nan 4.420 nan 0.000 0.225 44 P C -0.553 176.523 177.300 -0.374 0.000 1.768 44 P CA 0.503 63.261 63.100 -0.569 0.000 0.943 44 P CB -0.512 31.027 31.700 -0.268 0.000 1.936 45 W N -0.213 121.035 121.300 -0.087 0.000 3.074 45 W HA 0.461 5.087 4.660 -0.056 0.000 0.332 45 W C -1.372 174.991 176.519 -0.260 0.000 1.253 45 W CA -0.708 56.567 57.345 -0.117 0.000 1.180 45 W CB 0.679 30.090 29.460 -0.082 0.000 1.445 45 W HN 0.082 nan 8.180 nan 0.000 0.573 46 H N 0.015 119.063 119.070 -0.037 0.000 2.947 46 H HA 0.502 5.038 4.556 -0.034 0.000 0.354 46 H C -1.816 173.456 175.328 -0.092 0.000 1.085 46 H CA -0.672 55.223 56.048 -0.256 0.000 1.253 46 H CB 1.607 31.286 29.762 -0.139 0.000 1.757 46 H HN 0.312 nan 8.280 nan 0.000 0.523 47 F N 5.099 124.749 119.950 -0.499 0.000 2.411 47 F HA 0.350 4.831 4.527 -0.077 0.000 0.352 47 F C -0.595 174.991 175.800 -0.357 0.000 1.123 47 F CA -0.882 56.940 58.000 -0.298 0.000 1.044 47 F CB 0.885 39.718 39.000 -0.278 0.000 1.135 47 F HN 0.352 nan 8.300 nan 0.000 0.461 48 F N 3.033 123.051 119.950 0.114 0.000 2.361 48 F HA 0.377 4.910 4.527 0.009 0.000 0.364 48 F C -0.040 175.761 175.800 0.002 0.000 1.120 48 F CA -0.930 57.138 58.000 0.113 0.000 1.102 48 F CB 1.149 40.292 39.000 0.239 0.000 1.183 48 F HN 0.068 nan 8.300 nan 0.000 0.476 49 V N 6.002 125.980 119.914 0.106 0.000 2.432 49 V HA 0.278 4.374 4.120 -0.040 0.000 0.271 49 V C 0.209 176.311 176.094 0.013 0.000 1.046 49 V CA -0.377 61.929 62.300 0.011 0.000 0.945 49 V CB 0.734 32.543 31.823 -0.023 0.000 0.992 49 V HN 0.493 nan 8.190 nan 0.000 0.471 50 I N 5.731 126.267 120.570 -0.057 0.000 2.418 50 I HA 0.671 4.817 4.170 -0.040 0.000 0.287 50 I C -0.266 175.808 176.117 -0.072 0.000 1.008 50 I CA -0.241 61.012 61.300 -0.078 0.000 1.104 50 I CB 1.715 39.590 38.000 -0.207 0.000 1.264 50 I HN 0.690 nan 8.210 nan 0.000 0.438 51 E N 5.691 125.874 120.200 -0.028 0.000 2.401 51 E HA 0.510 4.836 4.350 -0.040 0.000 0.280 51 E C -0.087 176.529 176.600 0.026 0.000 1.039 51 E CA 0.153 56.548 56.400 -0.008 0.000 0.814 51 E CB 1.821 31.509 29.700 -0.020 0.000 1.275 51 E HN 0.741 nan 8.360 nan 0.000 0.448 52 G N 3.327 112.159 108.800 0.053 0.000 2.574 52 G HA2 -0.340 3.596 3.960 -0.040 0.000 0.286 52 G HA3 -0.340 3.596 3.960 -0.040 0.000 0.286 52 G C 0.700 175.659 174.900 0.099 0.000 1.212 52 G CA 0.477 45.622 45.100 0.074 0.000 0.979 52 G HN 0.573 nan 8.290 nan 0.000 0.557 53 E N 1.381 121.633 120.200 0.085 0.000 2.267 53 E HA -0.084 4.242 4.350 -0.040 0.000 0.197 53 E C 2.624 179.278 176.600 0.089 0.000 0.998 53 E CA 1.551 58.009 56.400 0.096 0.000 0.830 53 E CB -0.939 28.802 29.700 0.068 0.000 0.751 53 E HN 0.797 nan 8.360 nan 0.000 0.491 54 G N 1.152 109.991 108.800 0.064 0.000 2.448 54 G HA2 -0.278 3.658 3.960 -0.040 0.000 0.219 54 G HA3 -0.278 3.658 3.960 -0.040 0.000 0.219 54 G C 1.595 176.532 174.900 0.062 0.000 1.127 54 G CA 0.280 45.410 45.100 0.049 0.000 0.766 54 G HN 0.238 nan 8.290 nan 0.000 0.552 55 R N 0.090 120.628 120.500 0.063 0.000 2.237 55 R HA 0.023 4.339 4.340 -0.040 0.000 0.219 55 R C 2.158 178.448 176.300 -0.017 0.000 1.080 55 R CA 0.751 56.853 56.100 0.002 0.000 0.995 55 R CB -0.018 30.231 30.300 -0.085 0.000 0.875 55 R HN 0.291 nan 8.270 nan 0.000 0.462 56 E N 0.717 121.002 120.200 0.141 0.000 2.046 56 E HA -0.140 4.186 4.350 -0.040 0.000 0.190 56 E C 1.891 178.559 176.600 0.112 0.000 0.982 56 E CA 0.832 57.356 56.400 0.207 0.000 0.800 56 E CB -0.079 29.741 29.700 0.200 0.000 0.756 56 E HN 0.241 nan 8.360 nan 0.000 0.449 57 R N -0.209 120.344 120.500 0.088 0.000 2.092 57 R HA -0.125 4.191 4.340 -0.040 0.000 0.231 57 R C 2.280 178.633 176.300 0.088 0.000 1.119 57 R CA 0.869 57.006 56.100 0.061 0.000 0.970 57 R CB -0.277 30.044 30.300 0.034 0.000 0.864 57 R HN 0.068 nan 8.270 nan 0.000 0.440 58 F N 0.861 120.756 119.950 -0.091 0.000 2.134 58 F HA -0.189 4.326 4.527 -0.019 0.000 0.299 58 F C 2.463 178.188 175.800 -0.124 0.000 1.097 58 F CA 1.758 59.692 58.000 -0.111 0.000 1.264 58 F CB -0.951 37.978 39.000 -0.118 0.000 1.001 58 F HN -0.021 nan 8.300 nan 0.000 0.479 59 S N 0.118 115.726 115.700 -0.153 0.000 2.359 59 S HA -0.191 4.255 4.470 -0.040 0.000 0.224 59 S C 2.387 176.918 174.600 -0.114 0.000 1.035 59 S CA 1.519 59.587 58.200 -0.220 0.000 1.018 59 S CB -0.897 62.267 63.200 -0.061 0.000 0.876 59 S HN 0.502 nan 8.310 nan 0.000 0.448 60 A N 0.840 123.643 122.820 -0.029 0.000 1.908 60 A HA -0.047 4.250 4.320 -0.040 0.000 0.218 60 A C 2.369 179.929 177.584 -0.039 0.000 1.181 60 A CA 1.997 54.025 52.037 -0.015 0.000 0.627 60 A CB -1.168 17.838 19.000 0.009 0.000 0.818 60 A HN 0.478 nan 8.150 nan 0.000 0.445 61 V N 0.108 119.995 119.914 -0.044 0.000 2.261 61 V HA -0.278 3.818 4.120 -0.040 0.000 0.246 61 V C 2.590 178.642 176.094 -0.069 0.000 1.047 61 V CA 2.046 64.324 62.300 -0.037 0.000 1.015 61 V CB -0.888 30.938 31.823 0.005 0.000 0.642 61 V HN 0.578 nan 8.190 nan 0.000 0.446 62 L N -0.113 121.002 121.223 -0.181 0.000 2.012 62 L HA -0.255 4.061 4.340 -0.040 0.000 0.210 62 L C 2.648 179.446 176.870 -0.121 0.000 1.073 62 L CA 2.266 56.975 54.840 -0.219 0.000 0.748 62 L CB -0.677 41.111 42.059 -0.452 0.000 0.891 62 L HN 0.464 nan 8.230 nan 0.000 0.431 63 E N 0.112 120.248 120.200 -0.107 0.000 2.058 63 E HA -0.332 3.994 4.350 -0.040 0.000 0.194 63 E C 2.224 178.805 176.600 -0.032 0.000 0.997 63 E CA 1.723 58.089 56.400 -0.056 0.000 0.801 63 E CB -0.098 29.581 29.700 -0.035 0.000 0.746 63 E HN 0.465 nan 8.360 nan 0.000 0.450 64 Q N -0.330 119.454 119.800 -0.027 0.000 2.096 64 Q HA -0.147 4.169 4.340 -0.040 0.000 0.204 64 Q C 2.099 178.096 176.000 -0.005 0.000 0.982 64 Q CA 1.771 57.567 55.803 -0.012 0.000 0.850 64 Q CB -0.355 28.377 28.738 -0.010 0.000 0.901 64 Q HN 0.387 nan 8.270 nan 0.000 0.422 65 G N 0.105 108.902 108.800 -0.006 0.000 2.408 65 G HA2 -0.212 3.724 3.960 -0.040 0.000 0.217 65 G HA3 -0.212 3.724 3.960 -0.040 0.000 0.217 65 G C 1.432 176.339 174.900 0.010 0.000 1.150 65 G CA 0.805 45.912 45.100 0.012 0.000 0.776 65 G HN 0.496 nan 8.290 nan 0.000 0.542 66 A N 0.933 123.750 122.820 -0.004 0.000 1.873 66 A HA 0.060 4.356 4.320 -0.040 0.000 0.215 66 A C 2.389 179.974 177.584 0.002 0.000 1.186 66 A CA 1.255 53.291 52.037 -0.001 0.000 0.616 66 A CB -0.374 18.618 19.000 -0.014 0.000 0.823 66 A HN 0.361 nan 8.150 nan 0.000 0.442 67 I N -0.128 120.441 120.570 -0.001 0.000 2.208 67 I HA -0.301 3.845 4.170 -0.040 0.000 0.245 67 I C 2.904 179.024 176.117 0.006 0.000 1.097 67 I CA 1.138 62.439 61.300 0.001 0.000 1.363 67 I CB -0.366 37.634 38.000 -0.000 0.000 1.051 67 I HN 0.366 nan 8.210 nan 0.000 0.413 68 A N 0.653 123.478 122.820 0.008 0.000 1.969 68 A HA -0.012 4.284 4.320 -0.040 0.000 0.218 68 A C 2.385 179.978 177.584 0.014 0.000 1.169 68 A CA 1.521 53.565 52.037 0.012 0.000 0.635 68 A CB -0.567 18.442 19.000 0.014 0.000 0.810 68 A HN 0.426 nan 8.150 nan 0.000 0.445 69 A N -1.656 121.174 122.820 0.016 0.000 2.238 69 A HA 0.403 4.699 4.320 -0.040 0.000 0.208 69 A C 1.770 179.363 177.584 0.014 0.000 1.177 69 A CA 1.165 53.214 52.037 0.019 0.000 0.804 69 A CB -0.984 18.031 19.000 0.024 0.000 0.823 69 A HN 1.847 nan 8.150 nan 0.000 0.482 70 G N -0.566 108.240 108.800 0.011 0.000 2.143 70 G HA2 -0.248 3.688 3.960 -0.040 0.000 0.248 70 G HA3 -0.248 3.688 3.960 -0.040 0.000 0.248 70 G C 0.374 175.279 174.900 0.008 0.000 0.991 70 G CA 0.392 45.497 45.100 0.009 0.000 0.689 70 G HN 0.656 nan 8.290 nan 0.000 0.522 71 S N 1.155 116.859 115.700 0.007 0.000 2.576 71 S HA 0.409 4.856 4.470 -0.040 0.000 0.272 71 S C 0.790 175.393 174.600 0.004 0.000 1.352 71 S CA 0.242 58.446 58.200 0.006 0.000 1.021 71 S CB 0.826 64.029 63.200 0.005 0.000 0.887 71 S HN 0.749 nan 8.310 nan 0.000 0.542 72 D N 0.622 121.024 120.400 0.003 0.000 2.414 72 D HA 0.080 4.696 4.640 -0.040 0.000 0.251 72 D C 0.742 177.043 176.300 0.001 0.000 1.252 72 D CA -0.470 53.532 54.000 0.002 0.000 0.999 72 D CB 0.193 40.994 40.800 0.002 0.000 1.093 72 D HN 0.365 nan 8.370 nan 0.000 0.515 73 D N 0.003 120.403 120.400 0.001 0.000 2.127 73 D HA -0.210 4.406 4.640 -0.040 0.000 0.190 73 D C 1.734 178.034 176.300 -0.000 0.000 1.000 73 D CA 1.623 55.623 54.000 0.000 0.000 0.839 73 D CB -0.085 40.715 40.800 0.000 0.000 0.955 73 D HN 0.493 nan 8.370 nan 0.000 0.446 74 K N 0.719 121.118 120.400 -0.000 0.000 2.063 74 K HA -0.100 4.196 4.320 -0.040 0.000 0.208 74 K C 2.226 178.825 176.600 -0.002 0.000 1.048 74 K CA 1.160 57.447 56.287 -0.001 0.000 0.928 74 K CB -0.110 32.390 32.500 -0.001 0.000 0.713 74 K HN 0.056 nan 8.250 nan 0.000 0.442 75 A N 1.417 124.235 122.820 -0.002 0.000 1.873 75 A HA -0.125 4.171 4.320 -0.040 0.000 0.215 75 A C 2.115 179.694 177.584 -0.008 0.000 1.186 75 A CA 1.197 53.231 52.037 -0.004 0.000 0.616 75 A CB -0.549 18.451 19.000 -0.001 0.000 0.823 75 A HN 0.173 nan 8.150 nan 0.000 0.442 76 I N -0.178 120.388 120.570 -0.007 0.000 2.264 76 I HA -0.252 3.894 4.170 -0.040 0.000 0.248 76 I C 1.980 178.091 176.117 -0.011 0.000 1.111 76 I CA 1.377 62.670 61.300 -0.010 0.000 1.382 76 I CB -0.375 37.621 38.000 -0.006 0.000 1.060 76 I HN 0.329 nan 8.210 nan 0.000 0.418 77 D N 1.376 121.773 120.400 -0.004 0.000 2.077 77 D HA -0.195 4.421 4.640 -0.040 0.000 0.196 77 D C 2.116 178.417 176.300 0.002 0.000 0.986 77 D CA 1.585 55.586 54.000 0.002 0.000 0.829 77 D CB -0.184 40.618 40.800 0.004 0.000 0.983 77 D HN 0.457 nan 8.370 nan 0.000 0.453 78 K N 1.049 121.447 120.400 -0.005 0.000 2.152 78 K HA -0.073 4.224 4.320 -0.040 0.000 0.206 78 K C 2.056 178.638 176.600 -0.030 0.000 1.048 78 K CA 1.484 57.765 56.287 -0.010 0.000 0.933 78 K CB -0.155 32.337 32.500 -0.014 0.000 0.721 78 K HN -0.002 nan 8.250 nan 0.000 0.447 79 A N 2.100 124.894 122.820 -0.042 0.000 1.873 79 A HA -0.132 4.164 4.320 -0.040 0.000 0.215 79 A C 2.293 179.809 177.584 -0.113 0.000 1.186 79 A CA 1.429 53.414 52.037 -0.087 0.000 0.616 79 A CB -0.570 18.385 19.000 -0.074 0.000 0.823 79 A HN 0.432 nan 8.150 nan 0.000 0.442 80 R N -0.353 120.116 120.500 -0.051 0.000 2.092 80 R HA -0.084 4.232 4.340 -0.040 0.000 0.231 80 R C 1.216 177.555 176.300 0.066 0.000 1.119 80 R CA 1.553 57.644 56.100 -0.014 0.000 0.970 80 R CB -0.195 30.122 30.300 0.028 0.000 0.864 80 R HN 0.510 nan 8.270 nan 0.000 0.440 81 N N 0.290 119.046 118.700 0.094 0.000 2.422 81 N HA -0.006 4.710 4.740 -0.040 0.000 0.181 81 N C 1.412 177.008 175.510 0.143 0.000 1.080 81 N CA 0.718 53.909 53.050 0.234 0.000 0.893 81 N CB 0.322 38.905 38.487 0.161 0.000 0.973 81 N HN 0.235 nan 8.380 nan 0.000 0.456 82 A N 2.578 125.390 122.820 -0.012 0.000 1.896 82 A HA -0.154 4.142 4.320 -0.040 0.000 0.220 82 A C -0.272 177.341 177.584 0.049 0.000 1.206 82 A CA 1.677 53.696 52.037 -0.031 0.000 0.647 82 A CB -1.645 17.288 19.000 -0.112 0.000 0.828 82 A HN 0.180 nan 8.150 nan 0.000 0.455 83 P HA -0.128 nan 4.420 nan 0.000 0.219 83 P C 0.564 177.725 177.300 -0.231 0.000 1.146 83 P CA 0.947 63.909 63.100 -0.230 0.000 0.808 83 P CB -0.182 31.189 31.700 -0.549 0.000 0.779 84 F N -1.399 118.640 119.950 0.147 0.000 2.804 84 F HA 0.147 4.652 4.527 -0.037 0.000 0.303 84 F C 1.889 177.768 175.800 0.133 0.000 1.154 84 F CA 0.294 58.365 58.000 0.118 0.000 1.401 84 F CB -0.697 38.344 39.000 0.068 0.000 1.106 84 F HN -0.188 nan 8.300 nan 0.000 0.568 85 R N 0.315 120.983 120.500 0.280 0.000 2.299 85 R HA 0.374 4.690 4.340 -0.040 0.000 0.197 85 R C 0.317 176.771 176.300 0.256 0.000 0.971 85 R CA 0.460 56.685 56.100 0.207 0.000 1.030 85 R CB 0.069 30.400 30.300 0.052 0.000 0.932 85 R HN 0.198 nan 8.270 nan 0.000 0.477 86 A N 0.023 123.030 122.820 0.312 0.000 2.612 86 A HA 0.383 4.680 4.320 -0.040 0.000 0.293 86 A C -2.334 175.344 177.584 0.157 0.000 1.075 86 A CA -1.201 50.985 52.037 0.248 0.000 0.680 86 A CB 1.469 20.674 19.000 0.340 0.000 1.279 86 A HN -0.141 nan 8.150 nan 0.000 0.411 87 P HA 0.119 nan 4.420 nan 0.000 0.224 87 P C 0.151 177.466 177.300 0.025 0.000 1.157 87 P CA 0.736 63.884 63.100 0.080 0.000 0.799 87 P CB 0.188 31.933 31.700 0.074 0.000 0.809 88 L N -0.244 120.973 121.223 -0.010 0.000 2.401 88 L HA 0.568 4.885 4.340 -0.040 0.000 0.266 88 L C -1.290 175.493 176.870 -0.144 0.000 0.991 88 L CA -1.064 53.730 54.840 -0.076 0.000 0.818 88 L CB 2.085 44.084 42.059 -0.099 0.000 1.321 88 L HN -0.268 nan 8.230 nan 0.000 0.413 89 I N 5.341 125.787 120.570 -0.206 0.000 2.619 89 I HA 0.467 4.613 4.170 -0.040 0.000 0.292 89 I C -1.004 174.968 176.117 -0.242 0.000 1.100 89 I CA -0.468 60.640 61.300 -0.321 0.000 1.043 89 I CB 2.216 39.926 38.000 -0.483 0.000 1.239 89 I HN 0.457 nan 8.210 nan 0.000 0.420 90 I N 4.469 124.905 120.570 -0.223 0.000 2.411 90 I HA 0.277 4.423 4.170 -0.040 0.000 0.284 90 I C -0.360 175.654 176.117 -0.171 0.000 1.012 90 I CA -0.304 60.889 61.300 -0.179 0.000 1.119 90 I CB 1.979 39.840 38.000 -0.232 0.000 1.261 90 I HN 0.509 nan 8.210 nan 0.000 0.448 91 T N 5.873 120.349 114.554 -0.130 0.000 2.771 91 T HA 0.351 4.677 4.350 -0.040 0.000 0.291 91 T C -0.018 174.651 174.700 -0.052 0.000 0.954 91 T CA -0.326 61.651 62.100 -0.204 0.000 1.045 91 T CB 1.303 69.783 68.868 -0.647 0.000 0.917 91 T HN 0.157 nan 8.240 nan 0.000 0.484 92 V N 4.990 124.835 119.914 -0.115 0.000 2.370 92 V HA 0.379 4.475 4.120 -0.040 0.000 0.283 92 V C 0.032 176.168 176.094 0.070 0.000 1.023 92 V CA -0.698 61.636 62.300 0.057 0.000 0.857 92 V CB 1.463 33.231 31.823 -0.092 0.000 0.985 92 V HN 0.656 nan 8.190 nan 0.000 0.443 93 V N 4.152 124.210 119.914 0.239 0.000 2.435 93 V HA 0.655 4.751 4.120 -0.040 0.000 0.290 93 V C 0.551 176.785 176.094 0.233 0.000 1.030 93 V CA -0.657 61.769 62.300 0.211 0.000 0.881 93 V CB 1.813 33.829 31.823 0.321 0.000 0.983 93 V HN 0.949 nan 8.190 nan 0.000 0.445 94 A N 5.555 128.479 122.820 0.173 0.000 2.350 94 A HA 0.491 4.787 4.320 -0.040 0.000 0.293 94 A C 0.201 177.852 177.584 0.111 0.000 1.231 94 A CA -0.450 51.688 52.037 0.168 0.000 0.883 94 A CB -0.074 19.012 19.000 0.143 0.000 1.133 94 A HN 0.628 nan 8.150 nan 0.000 0.533 95 K N 2.669 123.114 120.400 0.075 0.000 2.266 95 K HA 0.275 4.571 4.320 -0.040 0.000 0.274 95 K C -0.799 175.780 176.600 -0.034 0.000 1.090 95 K CA -0.008 56.291 56.287 0.019 0.000 0.925 95 K CB 0.607 33.101 32.500 -0.009 0.000 1.225 95 K HN 0.670 nan 8.250 nan 0.000 0.458 96 C N 1.886 121.177 119.300 -0.015 0.000 2.370 96 C HA 0.467 4.903 4.460 -0.040 0.000 0.354 96 C C 0.617 175.580 174.990 -0.046 0.000 1.218 96 C CA -0.608 58.389 59.018 -0.035 0.000 2.154 96 C CB 0.431 28.166 27.740 -0.007 0.000 2.391 96 C HN 0.632 nan 8.230 nan 0.000 0.540 97 E N 0.692 120.851 120.200 -0.067 0.000 2.317 97 E HA 0.433 4.759 4.350 -0.040 0.000 0.270 97 E C -0.925 175.638 176.600 -0.061 0.000 0.885 97 E CA -0.495 55.867 56.400 -0.063 0.000 0.760 97 E CB 1.141 30.792 29.700 -0.082 0.000 1.227 97 E HN 0.610 nan 8.360 nan 0.000 0.434 98 E N 1.148 121.324 120.200 -0.040 0.000 2.366 98 E HA 0.109 4.436 4.350 -0.040 0.000 0.266 98 E C -0.117 176.460 176.600 -0.039 0.000 1.015 98 E CA 0.686 57.069 56.400 -0.028 0.000 0.906 98 E CB 0.312 30.008 29.700 -0.007 0.000 0.979 98 E HN 0.512 nan 8.360 nan 0.000 0.443 99 N N 1.855 120.521 118.700 -0.057 0.000 2.211 99 N HA -0.010 4.707 4.740 -0.040 0.000 0.216 99 N C 0.186 175.636 175.510 -0.100 0.000 1.240 99 N CA 0.836 53.826 53.050 -0.100 0.000 0.895 99 N CB 0.111 38.477 38.487 -0.203 0.000 1.102 99 N HN 0.741 nan 8.380 nan 0.000 0.498 100 H N -1.026 117.998 119.070 -0.078 0.000 4.912 100 H HA -0.229 4.303 4.556 -0.039 0.000 0.092 100 H C 0.560 175.844 175.328 -0.072 0.000 0.587 100 H CA 2.165 58.178 56.048 -0.058 0.000 1.168 100 H CB -1.259 28.476 29.762 -0.044 0.000 0.574 100 H HN 0.033 nan 8.280 nan 0.000 0.652 101 K N 0.865 120.815 120.400 -0.751 0.000 2.354 101 K HA 0.387 4.683 4.320 -0.040 0.000 0.194 101 K C -0.301 176.012 176.600 -0.478 0.000 1.038 101 K CA 0.947 56.852 56.287 -0.636 0.000 1.052 101 K CB 0.948 33.002 32.500 -0.743 0.000 0.861 101 K HN 0.249 nan 8.250 nan 0.000 0.535 102 V N 4.786 124.442 119.914 -0.430 0.000 2.385 102 V HA 0.232 4.328 4.120 -0.040 0.000 0.277 102 V C -2.421 173.506 176.094 -0.280 0.000 1.012 102 V CA -1.738 60.311 62.300 -0.418 0.000 0.832 102 V CB 1.438 32.976 31.823 -0.475 0.000 1.028 102 V HN 0.044 nan 8.190 nan 0.000 0.436 103 P HA 0.075 nan 4.420 nan 0.000 0.269 103 P C 0.730 177.890 177.300 -0.234 0.000 1.217 103 P CA -0.191 62.806 63.100 -0.170 0.000 0.783 103 P CB 1.452 33.123 31.700 -0.049 0.000 0.898 104 R N 3.036 123.502 120.500 -0.057 0.000 2.112 104 R HA -0.176 4.141 4.340 -0.040 0.000 0.242 104 R C 2.275 178.581 176.300 0.010 0.000 1.137 104 R CA 2.595 58.690 56.100 -0.008 0.000 0.944 104 R CB -1.455 28.889 30.300 0.074 0.000 0.857 104 R HN 0.738 nan 8.270 nan 0.000 0.435 105 W N 0.760 122.082 121.300 0.036 0.000 2.350 105 W HA -0.159 4.477 4.660 -0.039 0.000 0.289 105 W C 0.855 177.410 176.519 0.060 0.000 1.215 105 W CA 1.294 58.667 57.345 0.046 0.000 1.236 105 W CB -0.615 28.869 29.460 0.039 0.000 1.130 105 W HN 0.252 nan 8.180 nan 0.000 0.541 106 E N 0.762 120.465 120.200 -0.829 0.000 2.152 106 E HA -0.189 4.137 4.350 -0.040 0.000 0.192 106 E C 2.273 178.734 176.600 -0.231 0.000 0.983 106 E CA 1.392 57.342 56.400 -0.750 0.000 0.818 106 E CB -0.279 28.895 29.700 -0.878 0.000 0.758 106 E HN 0.502 nan 8.360 nan 0.000 0.467 107 Q N 0.528 120.236 119.800 -0.155 0.000 2.187 107 Q HA -0.104 4.212 4.340 -0.040 0.000 0.199 107 Q C 1.803 177.844 176.000 0.068 0.000 0.957 107 Q CA 0.804 56.582 55.803 -0.042 0.000 0.857 107 Q CB 0.119 28.814 28.738 -0.071 0.000 0.929 107 Q HN 0.275 nan 8.270 nan 0.000 0.453 108 E N 0.534 120.786 120.200 0.086 0.000 2.106 108 E HA -0.161 4.165 4.350 -0.040 0.000 0.192 108 E C 1.818 178.531 176.600 0.189 0.000 0.984 108 E CA 0.899 57.391 56.400 0.152 0.000 0.806 108 E CB -0.001 29.801 29.700 0.171 0.000 0.750 108 E HN 0.283 nan 8.360 nan 0.000 0.458 109 M N 0.039 119.752 119.600 0.189 0.000 2.254 109 M HA -0.121 4.335 4.480 -0.040 0.000 0.265 109 M C 2.351 178.759 176.300 0.179 0.000 1.066 109 M CA 0.790 56.216 55.300 0.209 0.000 1.123 109 M CB 0.148 32.896 32.600 0.247 0.000 1.388 109 M HN 0.010 nan 8.290 nan 0.000 0.425 110 S N -0.004 115.803 115.700 0.179 0.000 2.368 110 S HA -0.108 4.338 4.470 -0.040 0.000 0.225 110 S C 1.900 176.652 174.600 0.254 0.000 1.030 110 S CA 1.415 59.758 58.200 0.239 0.000 0.999 110 S CB -0.192 63.200 63.200 0.320 0.000 0.844 110 S HN 0.585 nan 8.310 nan 0.000 0.459 111 A N 0.785 123.804 122.820 0.331 0.000 1.898 111 A HA 0.173 4.469 4.320 -0.040 0.000 0.216 111 A C 2.355 179.955 177.584 0.027 0.000 1.181 111 A CA 1.677 53.869 52.037 0.259 0.000 0.620 111 A CB -1.614 17.581 19.000 0.324 0.000 0.819 111 A HN 0.624 nan 8.150 nan 0.000 0.442 112 G N -0.888 107.978 108.800 0.110 0.000 2.418 112 G HA2 -0.265 3.671 3.960 -0.040 0.000 0.217 112 G HA3 -0.265 3.671 3.960 -0.040 0.000 0.217 112 G C 1.555 176.456 174.900 0.001 0.000 1.158 112 G CA 1.325 46.511 45.100 0.144 0.000 0.771 112 G HN 0.516 nan 8.290 nan 0.000 0.545 113 C N 0.862 120.183 119.300 0.035 0.000 2.440 113 C HA 0.207 4.643 4.460 -0.040 0.000 0.278 113 C C 3.509 178.386 174.990 -0.189 0.000 1.295 113 C CA 0.606 59.613 59.018 -0.019 0.000 1.738 113 C CB -0.918 26.834 27.740 0.021 0.000 1.987 113 C HN 0.579 nan 8.230 nan 0.000 0.492 114 A N 0.582 123.222 122.820 -0.301 0.000 1.940 114 A HA -0.121 4.175 4.320 -0.040 0.000 0.219 114 A C 2.249 179.507 177.584 -0.544 0.000 1.176 114 A CA 2.266 54.012 52.037 -0.486 0.000 0.631 114 A CB -0.681 17.932 19.000 -0.644 0.000 0.814 114 A HN 0.389 nan 8.150 nan 0.000 0.446 115 V N -0.277 119.268 119.914 -0.615 0.000 2.261 115 V HA -0.338 3.759 4.120 -0.040 0.000 0.246 115 V C 2.572 178.321 176.094 -0.575 0.000 1.047 115 V CA 2.333 64.147 62.300 -0.811 0.000 1.015 115 V CB -0.772 30.124 31.823 -1.545 0.000 0.642 115 V HN 0.716 nan 8.190 nan 0.000 0.446 116 M N 0.178 119.542 119.600 -0.394 0.000 2.080 116 M HA -0.195 4.261 4.480 -0.040 0.000 0.260 116 M C 2.204 178.427 176.300 -0.128 0.000 1.068 116 M CA 2.356 57.601 55.300 -0.093 0.000 1.109 116 M CB -0.332 32.317 32.600 0.082 0.000 1.342 116 M HN 0.355 nan 8.290 nan 0.000 0.405 117 A N 0.452 123.166 122.820 -0.177 0.000 1.908 117 A HA -0.214 4.083 4.320 -0.040 0.000 0.218 117 A C 2.053 179.518 177.584 -0.200 0.000 1.181 117 A CA 2.004 53.940 52.037 -0.168 0.000 0.627 117 A CB -0.718 18.165 19.000 -0.195 0.000 0.818 117 A HN 0.656 nan 8.150 nan 0.000 0.445 118 M N -1.276 118.148 119.600 -0.294 0.000 2.175 118 M HA -0.146 4.310 4.480 -0.040 0.000 0.264 118 M C 2.470 178.649 176.300 -0.202 0.000 1.063 118 M CA 1.437 56.556 55.300 -0.302 0.000 1.119 118 M CB -0.335 31.995 32.600 -0.450 0.000 1.377 118 M HN 0.532 nan 8.290 nan 0.000 0.415 119 Q N 0.876 120.574 119.800 -0.169 0.000 2.119 119 Q HA -0.121 4.195 4.340 -0.040 0.000 0.201 119 Q C 1.835 177.813 176.000 -0.035 0.000 0.972 119 Q CA 1.515 57.272 55.803 -0.076 0.000 0.847 119 Q CB -0.093 28.633 28.738 -0.020 0.000 0.903 119 Q HN 0.567 nan 8.270 nan 0.000 0.433 120 M N -0.454 119.119 119.600 -0.045 0.000 2.175 120 M HA -0.085 4.371 4.480 -0.040 0.000 0.264 120 M C 2.304 178.591 176.300 -0.022 0.000 1.063 120 M CA 1.349 56.635 55.300 -0.022 0.000 1.119 120 M CB -0.364 32.220 32.600 -0.027 0.000 1.377 120 M HN 0.165 nan 8.290 nan 0.000 0.415 121 A N 0.681 123.469 122.820 -0.053 0.000 1.972 121 A HA -0.047 4.249 4.320 -0.040 0.000 0.219 121 A C 2.393 179.976 177.584 -0.003 0.000 1.169 121 A CA 1.900 53.911 52.037 -0.043 0.000 0.635 121 A CB -0.822 18.126 19.000 -0.087 0.000 0.810 121 A HN 0.490 nan 8.150 nan 0.000 0.446 122 A N -0.493 122.323 122.820 -0.006 0.000 1.873 122 A HA 0.004 4.300 4.320 -0.040 0.000 0.215 122 A C 2.209 179.883 177.584 0.150 0.000 1.186 122 A CA 1.777 53.853 52.037 0.066 0.000 0.616 122 A CB -0.970 18.046 19.000 0.026 0.000 0.823 122 A HN 0.420 nan 8.150 nan 0.000 0.442 123 V N 0.026 119.990 119.914 0.082 0.000 2.407 123 V HA -0.234 3.862 4.120 -0.040 0.000 0.248 123 V C 2.973 179.097 176.094 0.050 0.000 1.055 123 V CA 1.803 64.143 62.300 0.067 0.000 1.049 123 V CB -1.288 30.558 31.823 0.039 0.000 0.662 123 V HN 0.598 nan 8.190 nan 0.000 0.455 124 A N -0.894 121.950 122.820 0.040 0.000 2.125 124 A HA -0.220 4.076 4.320 -0.040 0.000 0.219 124 A C 1.996 179.604 177.584 0.041 0.000 1.156 124 A CA 1.454 53.507 52.037 0.027 0.000 0.671 124 A CB -0.360 18.649 19.000 0.014 0.000 0.794 124 A HN 0.671 nan 8.150 nan 0.000 0.459 125 Q N -1.833 118.022 119.800 0.091 0.000 2.188 125 Q HA 0.336 4.652 4.340 -0.040 0.000 0.212 125 Q C 0.879 176.892 176.000 0.022 0.000 0.846 125 Q CA 0.233 56.111 55.803 0.125 0.000 0.989 125 Q CB 0.472 29.369 28.738 0.265 0.000 1.114 125 Q HN 0.794 nan 8.270 nan 0.000 0.488 126 G N 0.429 109.205 108.800 -0.039 0.000 2.159 126 G HA2 -0.277 3.659 3.960 -0.040 0.000 0.256 126 G HA3 -0.277 3.659 3.960 -0.040 0.000 0.256 126 G C -0.127 174.582 174.900 -0.318 0.000 0.977 126 G CA -0.030 44.954 45.100 -0.192 0.000 0.652 126 G HN 0.277 nan 8.290 nan 0.000 0.531 127 F N 0.155 120.103 119.950 -0.005 0.000 2.452 127 F HA 0.748 5.260 4.527 -0.026 0.000 0.353 127 F C 1.147 176.950 175.800 0.005 0.000 1.089 127 F CA 0.123 58.123 58.000 0.000 0.000 1.080 127 F CB 1.257 40.253 39.000 -0.006 0.000 1.399 127 F HN 0.219 nan 8.300 nan 0.000 0.492 128 G N -1.288 107.657 108.800 0.242 0.000 2.605 128 G HA2 0.639 4.575 3.960 -0.040 0.000 0.296 128 G HA3 0.639 4.575 3.960 -0.040 0.000 0.296 128 G C -1.354 173.624 174.900 0.129 0.000 1.304 128 G CA -0.739 44.445 45.100 0.140 0.000 0.941 128 G HN 0.902 nan 8.290 nan 0.000 0.475 129 G N -1.091 107.771 108.800 0.103 0.000 2.673 129 G HA2 0.581 4.517 3.960 -0.040 0.000 0.292 129 G HA3 0.581 4.517 3.960 -0.040 0.000 0.292 129 G C -1.911 173.062 174.900 0.122 0.000 1.450 129 G CA -0.527 44.637 45.100 0.107 0.000 0.837 129 G HN 0.997 nan 8.290 nan 0.000 0.505 130 I N 0.395 121.067 120.570 0.170 0.000 2.571 130 I HA 0.485 4.631 4.170 -0.040 0.000 0.289 130 I C -1.354 174.944 176.117 0.301 0.000 1.115 130 I CA -1.094 60.321 61.300 0.192 0.000 1.045 130 I CB 1.615 39.690 38.000 0.125 0.000 1.238 130 I HN 0.639 nan 8.210 nan 0.000 0.424 131 W N 9.213 130.555 121.300 0.071 0.000 2.485 131 W HA 0.408 5.052 4.660 -0.027 0.000 0.315 131 W C -0.752 175.823 176.519 0.095 0.000 1.304 131 W CA -0.433 56.955 57.345 0.072 0.000 1.345 131 W CB 0.455 29.924 29.460 0.015 0.000 1.368 131 W HN 0.530 nan 8.180 nan 0.000 0.497 132 R N 3.474 124.348 120.500 0.623 0.000 2.873 132 R HA 0.540 4.856 4.340 -0.040 0.000 0.264 132 R C 0.429 177.008 176.300 0.466 0.000 1.026 132 R CA -0.111 56.249 56.100 0.434 0.000 1.002 132 R CB 2.276 32.809 30.300 0.389 0.000 1.174 132 R HN 0.561 nan 8.270 nan 0.000 0.488 133 S N -0.712 115.181 115.700 0.321 0.000 4.848 133 S HA 0.551 4.997 4.470 -0.040 0.000 0.151 133 S C 0.551 175.331 174.600 0.300 0.000 1.055 133 S CA 0.052 58.391 58.200 0.232 0.000 1.208 133 S CB 0.176 63.422 63.200 0.077 0.000 2.035 133 S HN 0.999 nan 8.310 nan 0.000 0.792 134 G N 1.012 109.909 108.800 0.161 0.000 2.756 134 G HA2 0.322 4.258 3.960 -0.040 0.000 0.678 134 G HA3 0.322 4.258 3.960 -0.040 0.000 0.678 134 G C 0.728 175.709 174.900 0.135 0.000 1.349 134 G CA -0.037 45.147 45.100 0.140 0.000 0.847 134 G HN 1.571 nan 8.290 nan 0.000 0.548 135 A N -0.492 122.388 122.820 0.100 0.000 2.070 135 A HA 0.143 4.439 4.320 -0.040 0.000 0.220 135 A C 2.506 180.161 177.584 0.118 0.000 1.159 135 A CA 2.045 54.134 52.037 0.087 0.000 0.656 135 A CB -0.304 18.731 19.000 0.059 0.000 0.800 135 A HN 1.122 nan 8.150 nan 0.000 0.453 136 L N 0.297 121.618 121.223 0.163 0.000 2.551 136 L HA -0.100 4.216 4.340 -0.040 0.000 0.228 136 L C 2.621 179.668 176.870 0.295 0.000 1.153 136 L CA 1.296 56.254 54.840 0.198 0.000 0.851 136 L CB -0.723 41.435 42.059 0.164 0.000 0.959 136 L HN 0.646 nan 8.230 nan 0.000 0.451 137 T N -3.951 110.767 114.554 0.275 0.000 2.962 137 T HA -0.099 4.227 4.350 -0.040 0.000 0.270 137 T C 1.448 176.229 174.700 0.134 0.000 1.088 137 T CA 0.731 62.938 62.100 0.178 0.000 1.127 137 T CB -0.046 68.825 68.868 0.004 0.000 0.883 137 T HN 0.280 nan 8.240 nan 0.000 0.493 138 E N 1.374 121.648 120.200 0.123 0.000 2.472 138 E HA 0.184 4.510 4.350 -0.040 0.000 0.196 138 E C 0.857 177.516 176.600 0.098 0.000 1.033 138 E CA -0.031 56.425 56.400 0.095 0.000 0.886 138 E CB 0.182 29.925 29.700 0.072 0.000 0.944 138 E HN 0.496 nan 8.360 nan 0.000 0.492 139 S N 2.514 118.285 115.700 0.120 0.000 2.525 139 S HA 0.036 4.482 4.470 -0.040 0.000 0.285 139 S C -1.650 173.009 174.600 0.098 0.000 1.283 139 S CA -1.220 57.041 58.200 0.102 0.000 1.072 139 S CB 0.978 64.243 63.200 0.107 0.000 0.867 139 S HN -0.202 nan 8.310 nan 0.000 0.492 140 P HA -0.165 nan 4.420 nan 0.000 0.215 140 P C 1.647 178.981 177.300 0.058 0.000 1.157 140 P CA 1.609 64.745 63.100 0.059 0.000 0.874 140 P CB -0.210 31.515 31.700 0.042 0.000 0.790 141 V N -3.333 116.611 119.914 0.050 0.000 2.427 141 V HA -0.162 3.934 4.120 -0.040 0.000 0.248 141 V C 2.066 178.189 176.094 0.049 0.000 1.051 141 V CA 1.786 64.107 62.300 0.034 0.000 1.048 141 V CB -1.724 30.111 31.823 0.020 0.000 0.666 141 V HN -0.059 nan 8.190 nan 0.000 0.456 142 V N 0.595 120.575 119.914 0.109 0.000 2.307 142 V HA -0.163 3.933 4.120 -0.040 0.000 0.245 142 V C 2.943 179.199 176.094 0.270 0.000 1.045 142 V CA 2.451 64.880 62.300 0.216 0.000 1.024 142 V CB -0.904 31.111 31.823 0.320 0.000 0.651 142 V HN 0.448 nan 8.190 nan 0.000 0.449 143 R N 0.019 120.645 120.500 0.210 0.000 2.083 143 R HA -0.229 4.088 4.340 -0.040 0.000 0.237 143 R C 2.425 178.792 176.300 0.113 0.000 1.137 143 R CA 1.942 58.152 56.100 0.184 0.000 0.951 143 R CB -0.382 29.993 30.300 0.124 0.000 0.851 143 R HN 0.669 nan 8.270 nan 0.000 0.434 144 E N 0.618 120.852 120.200 0.058 0.000 2.118 144 E HA -0.205 4.121 4.350 -0.040 0.000 0.195 144 E C 1.823 178.387 176.600 -0.060 0.000 0.992 144 E CA 1.256 57.661 56.400 0.009 0.000 0.804 144 E CB -0.045 29.656 29.700 0.002 0.000 0.741 144 E HN 0.392 nan 8.360 nan 0.000 0.458 145 A N -0.025 122.712 122.820 -0.137 0.000 2.015 145 A HA -0.090 4.206 4.320 -0.040 0.000 0.219 145 A C 1.183 178.377 177.584 -0.651 0.000 1.163 145 A CA 0.805 52.614 52.037 -0.381 0.000 0.646 145 A CB -0.335 18.364 19.000 -0.502 0.000 0.806 145 A HN 0.331 nan 8.150 nan 0.000 0.448 146 F N -0.304 119.506 119.950 -0.234 0.000 2.750 146 F HA 0.407 4.900 4.527 -0.058 0.000 0.297 146 F C 1.597 177.278 175.800 -0.198 0.000 1.138 146 F CA -0.114 57.543 58.000 -0.573 0.000 1.346 146 F CB -0.116 38.480 39.000 -0.673 0.000 0.965 146 F HN 0.261 nan 8.300 nan 0.000 0.514 147 G N 0.292 109.119 108.800 0.044 0.000 2.296 147 G HA2 -0.342 3.594 3.960 -0.040 0.000 0.282 147 G HA3 -0.342 3.594 3.960 -0.040 0.000 0.282 147 G C 0.242 175.205 174.900 0.105 0.000 1.014 147 G CA 0.075 45.234 45.100 0.099 0.000 0.812 147 G HN 0.405 nan 8.290 nan 0.000 0.508 148 C N 0.382 119.745 119.300 0.105 0.000 2.648 148 C HA 0.491 4.927 4.460 -0.040 0.000 0.419 148 C C 1.450 176.479 174.990 0.065 0.000 1.352 148 C CA -0.419 58.658 59.018 0.097 0.000 1.816 148 C CB -0.185 27.618 27.740 0.105 0.000 2.598 148 C HN 0.624 nan 8.230 nan 0.000 0.598 149 R N 1.408 121.940 120.500 0.054 0.000 2.541 149 R HA 0.191 4.508 4.340 -0.040 0.000 0.254 149 R C 1.517 177.841 176.300 0.039 0.000 1.130 149 R CA -0.650 55.472 56.100 0.036 0.000 1.152 149 R CB 0.512 30.826 30.300 0.024 0.000 1.222 149 R HN 0.809 nan 8.270 nan 0.000 0.579 150 E N 0.944 121.162 120.200 0.031 0.000 2.118 150 E HA -0.251 4.075 4.350 -0.040 0.000 0.195 150 E C 1.368 177.989 176.600 0.036 0.000 0.992 150 E CA 1.486 57.906 56.400 0.032 0.000 0.804 150 E CB 0.247 29.963 29.700 0.025 0.000 0.741 150 E HN 0.467 nan 8.360 nan 0.000 0.458 151 Q N 0.673 120.492 119.800 0.032 0.000 2.360 151 Q HA 0.029 4.345 4.340 -0.040 0.000 0.202 151 Q C -0.438 175.587 176.000 0.041 0.000 0.915 151 Q CA 0.225 56.049 55.803 0.033 0.000 0.943 151 Q CB 0.233 28.984 28.738 0.022 0.000 1.064 151 Q HN 0.134 nan 8.270 nan 0.000 0.511 152 D N 1.826 122.255 120.400 0.048 0.000 2.312 152 D HA 0.350 4.966 4.640 -0.040 0.000 0.248 152 D C -0.764 175.579 176.300 0.072 0.000 1.086 152 D CA -0.034 54.004 54.000 0.063 0.000 0.948 152 D CB 1.418 42.262 40.800 0.075 0.000 1.162 152 D HN 0.058 nan 8.370 nan 0.000 0.446 153 K N 1.042 121.490 120.400 0.080 0.000 2.535 153 K HA 0.355 4.651 4.320 -0.040 0.000 0.251 153 K C -1.144 175.489 176.600 0.055 0.000 0.942 153 K CA -0.601 55.728 56.287 0.071 0.000 0.798 153 K CB 1.334 33.880 32.500 0.076 0.000 1.267 153 K HN 0.327 nan 8.250 nan 0.000 0.434 154 I N 5.713 126.291 120.570 0.013 0.000 2.363 154 I HA 0.013 4.159 4.170 -0.040 0.000 0.292 154 I C 1.468 177.528 176.117 -0.096 0.000 1.075 154 I CA -0.367 60.880 61.300 -0.088 0.000 1.333 154 I CB 1.121 39.017 38.000 -0.173 0.000 1.415 154 I HN 0.530 nan 8.210 nan 0.000 0.502 155 V N 3.089 122.970 119.914 -0.055 0.000 3.506 155 V HA 0.498 4.594 4.120 -0.040 0.000 0.263 155 V C 0.769 176.939 176.094 0.127 0.000 1.203 155 V CA 0.552 62.890 62.300 0.063 0.000 1.133 155 V CB -0.408 31.497 31.823 0.137 0.000 0.802 155 V HN 0.866 nan 8.190 nan 0.000 0.459 156 G N -0.508 108.188 108.800 -0.174 0.000 2.404 156 G HA2 0.470 4.406 3.960 -0.040 0.000 0.298 156 G HA3 0.470 4.406 3.960 -0.040 0.000 0.298 156 G C -1.677 172.979 174.900 -0.407 0.000 1.577 156 G CA -0.752 44.255 45.100 -0.155 0.000 0.847 156 G HN 0.036 nan 8.290 nan 0.000 0.598 157 F N 1.030 121.055 119.950 0.125 0.000 2.325 157 F HA 0.487 4.986 4.527 -0.048 0.000 0.369 157 F C 0.177 176.035 175.800 0.097 0.000 1.095 157 F CA -1.089 56.944 58.000 0.055 0.000 1.082 157 F CB 1.816 40.972 39.000 0.261 0.000 1.289 157 F HN 0.306 nan 8.300 nan 0.000 0.462 158 L N 5.438 126.679 121.223 0.030 0.000 2.295 158 L HA 0.331 4.647 4.340 -0.040 0.000 0.288 158 L C -1.056 175.812 176.870 -0.004 0.000 1.079 158 L CA -0.547 54.300 54.840 0.010 0.000 0.830 158 L CB -0.503 41.440 42.059 -0.194 0.000 1.200 158 L HN 0.388 nan 8.230 nan 0.000 0.438 159 Y N 5.913 126.252 120.300 0.064 0.000 2.393 159 Y HA 0.468 5.001 4.550 -0.029 0.000 0.338 159 Y C 0.033 175.949 175.900 0.026 0.000 1.029 159 Y CA -0.070 58.064 58.100 0.057 0.000 1.239 159 Y CB 0.724 39.236 38.460 0.086 0.000 1.170 159 Y HN 0.461 nan 8.280 nan 0.000 0.515 160 L N 2.576 123.845 121.223 0.076 0.000 2.333 160 L HA 0.956 5.272 4.340 -0.040 0.000 0.263 160 L C 0.301 177.205 176.870 0.056 0.000 1.014 160 L CA -0.748 54.116 54.840 0.039 0.000 0.820 160 L CB 2.455 44.471 42.059 -0.070 0.000 1.352 160 L HN 0.807 nan 8.230 nan 0.000 0.421 161 G N -0.249 108.609 108.800 0.097 0.000 2.351 161 G HA2 0.154 4.090 3.960 -0.040 0.000 0.279 161 G HA3 0.154 4.090 3.960 -0.040 0.000 0.279 161 G C -1.464 173.635 174.900 0.333 0.000 1.297 161 G CA -0.677 44.523 45.100 0.166 0.000 0.886 161 G HN 0.351 nan 8.290 nan 0.000 0.493 162 T N 3.816 118.538 114.554 0.280 0.000 2.728 162 T HA 0.593 4.919 4.350 -0.040 0.000 0.296 162 T C -2.058 172.707 174.700 0.108 0.000 0.940 162 T CA -0.594 61.623 62.100 0.194 0.000 1.013 162 T CB 1.695 70.636 68.868 0.122 0.000 0.912 162 T HN 0.492 nan 8.240 nan 0.000 0.484 163 P HA 0.217 nan 4.420 nan 0.000 0.274 163 P C -0.490 176.828 177.300 0.029 0.000 1.256 163 P CA -0.485 62.647 63.100 0.053 0.000 0.795 163 P CB 0.896 32.622 31.700 0.043 0.000 1.038 164 Q N -0.551 119.266 119.800 0.027 0.000 3.106 164 Q HA 0.646 4.962 4.340 -0.040 0.000 0.247 164 Q C 0.199 176.205 176.000 0.011 0.000 1.033 164 Q CA -0.712 55.102 55.803 0.018 0.000 0.888 164 Q CB -0.474 28.278 28.738 0.022 0.000 1.586 164 Q HN 0.563 nan 8.270 nan 0.000 0.482 165 L N -1.129 120.100 121.223 0.008 0.000 0.587 165 L HA -0.241 4.075 4.340 -0.040 0.000 0.356 165 L C 0.070 176.941 176.870 0.001 0.000 0.984 165 L CA 0.736 55.579 54.840 0.005 0.000 1.223 165 L CB -2.133 39.930 42.059 0.007 0.000 0.012 165 L HN 0.572 nan 8.230 nan 0.000 0.092 174 P HA 0.606 nan 4.420 nan 0.000 0.279 174 P C -1.528 175.803 177.300 0.051 0.000 1.252 174 P CA -0.187 62.932 63.100 0.032 0.000 0.811 174 P CB 1.432 33.140 31.700 0.012 0.000 1.035 175 D N 1.379 121.827 120.400 0.080 0.000 2.460 175 D HA 0.192 4.808 4.640 -0.040 0.000 0.232 175 D C -1.517 174.886 176.300 0.171 0.000 1.079 175 D CA -1.831 52.229 54.000 0.100 0.000 0.864 175 D CB 0.906 41.757 40.800 0.084 0.000 1.048 175 D HN 0.130 nan 8.370 nan 0.000 0.523 176 P HA 0.006 nan 4.420 nan 0.000 0.249 176 P C 0.965 178.400 177.300 0.225 0.000 1.229 176 P CA 0.113 63.361 63.100 0.247 0.000 0.788 176 P CB 0.434 32.212 31.700 0.130 0.000 1.072 177 T N 2.381 117.017 114.554 0.138 0.000 2.624 177 T HA -0.105 4.222 4.350 -0.040 0.000 0.268 177 T C -0.481 174.227 174.700 0.012 0.000 1.041 177 T CA 2.308 64.459 62.100 0.086 0.000 1.159 177 T CB -1.909 66.998 68.868 0.064 0.000 0.863 177 T HN 0.356 nan 8.240 nan 0.000 0.434 178 P HA 0.008 nan 4.420 nan 0.000 0.234 178 P C 0.457 177.478 177.300 -0.466 0.000 1.167 178 P CA 0.962 63.870 63.100 -0.319 0.000 0.763 178 P CB -0.272 31.146 31.700 -0.470 0.000 0.835 179 F N -0.869 119.074 119.950 -0.012 0.000 2.653 179 F HA 0.164 4.668 4.527 -0.039 0.000 0.304 179 F C 0.870 176.637 175.800 -0.056 0.000 1.092 179 F CA -0.154 57.829 58.000 -0.028 0.000 1.279 179 F CB 0.350 39.334 39.000 -0.026 0.000 1.044 179 F HN -0.353 nan 8.300 nan 0.000 0.564 180 V N 0.192 120.132 119.914 0.043 0.000 2.409 180 V HA 0.406 4.502 4.120 -0.040 0.000 0.291 180 V C -0.036 175.940 176.094 -0.196 0.000 1.020 180 V CA -0.602 61.637 62.300 -0.103 0.000 0.848 180 V CB 1.635 33.354 31.823 -0.174 0.000 0.990 180 V HN -0.006 nan 8.190 nan 0.000 0.430 181 T N 4.487 118.916 114.554 -0.208 0.000 2.797 181 T HA 0.547 4.873 4.350 -0.040 0.000 0.279 181 T C -0.881 173.683 174.700 -0.227 0.000 0.991 181 T CA -0.191 61.834 62.100 -0.126 0.000 0.979 181 T CB 0.736 69.610 68.868 0.010 0.000 0.943 181 T HN 0.422 nan 8.240 nan 0.000 0.444 182 Y N 2.747 123.100 120.300 0.088 0.000 2.518 182 Y HA 0.392 4.918 4.550 -0.039 0.000 0.344 182 Y C 0.480 176.460 175.900 0.132 0.000 0.982 182 Y CA -1.131 57.031 58.100 0.102 0.000 1.234 182 Y CB 0.042 38.538 38.460 0.060 0.000 1.114 182 Y HN 0.605 nan 8.280 nan 0.000 0.515 183 F N 0.000 120.001 119.950 0.085 0.000 2.286 183 F HA 0.000 4.504 4.527 -0.039 0.000 0.279 183 F CA 0.000 58.035 58.000 0.059 0.000 1.383 183 F CB 0.000 39.020 39.000 0.033 0.000 1.145 183 F HN 0.000 nan 8.300 nan 0.000 0.574