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 2vok_1_A DATA FIRST_RESID 7 DATA SEQUENCE AHHHHHHMVH ITLDRNTANS WLIISKDRRQ VRMGDTHQNV SDNKERFSNY DATA SEQUENCE PMVLGAQRFS SGKMYWEVDV TQKEAWDLGV CRDSVQRKGQ FSLSPENGFW DATA SEQUENCE TIWLWQDSYE AGTSPQTTLH IQVPPCQIGI FVDYEAGVVS FYNITDHGSL DATA SEQUENCE IYTFSECVFA GPLRPFFNVG FNYSGGNAAP LKLCPL 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 7 A HA 0.000 nan 4.320 nan 0.000 0.244 7 A C 0.000 177.423 177.584 -0.268 0.000 1.274 7 A CA 0.000 51.957 52.037 -0.134 0.000 0.836 7 A CB 0.000 18.903 19.000 -0.161 0.000 0.831 8 H N -0.812 117.989 119.070 -0.449 0.000 2.949 8 H HA 0.652 5.207 4.556 -0.002 0.000 0.356 8 H C -1.341 173.594 175.328 -0.654 0.000 1.212 8 H CA -0.516 55.078 56.048 -0.757 0.000 1.136 8 H CB 1.438 30.455 29.762 -1.242 0.000 1.869 8 H HN 0.777 nan 8.280 nan 0.000 0.556 9 H N 0.112 118.843 119.070 -0.566 0.000 2.505 9 H HA 0.176 4.731 4.556 -0.002 0.000 0.260 9 H C -0.234 174.825 175.328 -0.448 0.000 1.232 9 H CA -0.126 55.672 56.048 -0.416 0.000 0.991 9 H CB 0.109 29.699 29.762 -0.285 0.000 1.729 9 H HN 0.692 nan 8.280 nan 0.000 0.561 10 H N -2.004 116.936 119.070 -0.216 0.000 2.586 10 H HA 0.032 4.587 4.556 -0.002 0.000 0.273 10 H C 1.302 176.337 175.328 -0.489 0.000 0.997 10 H CA 0.086 55.827 56.048 -0.512 0.000 1.177 10 H CB 0.571 29.658 29.762 -1.126 0.000 1.471 10 H HN 0.500 nan 8.280 nan 0.000 0.538 11 H N -0.192 118.692 119.070 -0.309 0.000 2.387 11 H HA -0.118 4.437 4.556 -0.002 0.000 0.299 11 H C 1.310 176.613 175.328 -0.040 0.000 1.099 11 H CA 1.437 57.323 56.048 -0.271 0.000 1.315 11 H CB -0.046 29.529 29.762 -0.312 0.000 1.380 11 H HN 0.577 nan 8.280 nan 0.000 0.513 12 H N -0.751 118.315 119.070 -0.005 0.000 2.563 12 H HA -0.023 4.532 4.556 -0.002 0.000 0.272 12 H C 0.642 175.831 175.328 -0.231 0.000 1.005 12 H CA 0.114 56.084 56.048 -0.131 0.000 1.171 12 H CB 0.356 29.974 29.762 -0.240 0.000 1.351 12 H HN 0.531 nan 8.280 nan 0.000 0.602 13 H N -0.408 118.813 119.070 0.252 0.000 2.528 13 H HA 0.102 4.657 4.556 -0.002 0.000 0.282 13 H C 0.265 175.788 175.328 0.324 0.000 1.097 13 H CA -0.209 55.996 56.048 0.262 0.000 1.121 13 H CB 0.119 30.061 29.762 0.299 0.000 1.590 13 H HN 0.321 nan 8.280 nan 0.000 0.553 14 M N 1.727 121.591 119.600 0.439 0.000 2.249 14 M HA 0.125 4.604 4.480 -0.002 0.000 0.340 14 M C -0.708 175.803 176.300 0.352 0.000 1.166 14 M CA 0.295 55.895 55.300 0.499 0.000 1.115 14 M CB 0.391 33.296 32.600 0.510 0.000 1.606 14 M HN -0.176 nan 8.290 nan 0.000 0.448 15 V N 3.829 123.946 119.914 0.338 0.000 2.864 15 V HA 0.289 4.408 4.120 -0.002 0.000 0.314 15 V C -0.405 175.845 176.094 0.260 0.000 1.073 15 V CA -0.835 61.627 62.300 0.270 0.000 0.956 15 V CB 1.840 33.800 31.823 0.228 0.000 1.023 15 V HN 0.734 nan 8.190 nan 0.000 0.435 16 H N 4.799 123.948 119.070 0.133 0.000 2.820 16 H HA 0.350 4.905 4.556 -0.002 0.000 0.278 16 H C -0.957 174.401 175.328 0.049 0.000 1.142 16 H CA -0.550 55.554 56.048 0.093 0.000 1.346 16 H CB 0.622 30.428 29.762 0.073 0.000 1.438 16 H HN 0.303 nan 8.280 nan 0.000 0.473 17 I N 5.034 125.484 120.570 -0.201 0.000 2.472 17 I HA 0.075 4.244 4.170 -0.002 0.000 0.290 17 I C 1.080 177.035 176.117 -0.269 0.000 1.016 17 I CA -0.227 60.951 61.300 -0.203 0.000 1.348 17 I CB 1.364 39.197 38.000 -0.279 0.000 1.417 17 I HN 0.560 nan 8.210 nan 0.000 0.521 18 T N 3.983 118.446 114.554 -0.152 0.000 2.916 18 T HA 0.648 4.997 4.350 -0.002 0.000 0.292 18 T C -0.473 174.150 174.700 -0.127 0.000 1.055 18 T CA -0.895 61.125 62.100 -0.134 0.000 1.009 18 T CB 1.833 70.678 68.868 -0.038 0.000 1.118 18 T HN 0.102 nan 8.240 nan 0.000 0.497 19 L N 2.291 123.428 121.223 -0.144 0.000 2.326 19 L HA 0.430 4.769 4.340 -0.002 0.000 0.278 19 L C 0.359 177.194 176.870 -0.058 0.000 1.092 19 L CA -0.194 54.567 54.840 -0.131 0.000 0.810 19 L CB 0.769 42.712 42.059 -0.192 0.000 1.153 19 L HN 0.836 nan 8.230 nan 0.000 0.439 20 D N 3.152 123.543 120.400 -0.016 0.000 2.393 20 D HA 0.117 4.756 4.640 -0.002 0.000 0.232 20 D C 1.235 177.543 176.300 0.014 0.000 1.192 20 D CA -0.114 53.886 54.000 -0.000 0.000 0.882 20 D CB 0.680 41.488 40.800 0.014 0.000 1.038 20 D HN 0.382 nan 8.370 nan 0.000 0.499 21 R N 2.659 123.158 120.500 -0.002 0.000 2.127 21 R HA -0.127 4.211 4.340 -0.002 0.000 0.238 21 R C 1.093 177.403 176.300 0.017 0.000 1.134 21 R CA 0.834 56.936 56.100 0.003 0.000 0.975 21 R CB 0.075 30.370 30.300 -0.009 0.000 0.865 21 R HN 0.423 nan 8.270 nan 0.000 0.447 22 N N -0.130 118.578 118.700 0.012 0.000 2.520 22 N HA -0.092 4.647 4.740 -0.002 0.000 0.185 22 N C 1.527 177.051 175.510 0.023 0.000 1.068 22 N CA 1.580 54.637 53.050 0.011 0.000 0.911 22 N CB 0.023 38.508 38.487 -0.003 0.000 0.961 22 N HN 0.393 nan 8.380 nan 0.000 0.446 23 T N -3.266 111.320 114.554 0.052 0.000 3.022 23 T HA 0.388 4.737 4.350 -0.002 0.000 0.250 23 T C 0.766 175.595 174.700 0.215 0.000 1.060 23 T CA -0.325 61.830 62.100 0.091 0.000 1.013 23 T CB 0.153 69.106 68.868 0.141 0.000 0.982 23 T HN 0.086 nan 8.240 nan 0.000 0.508 24 A N 2.609 125.525 122.820 0.160 0.000 2.450 24 A HA 0.317 4.636 4.320 -0.002 0.000 0.255 24 A C 0.596 178.286 177.584 0.176 0.000 1.096 24 A CA -0.567 51.570 52.037 0.167 0.000 0.778 24 A CB -0.272 18.776 19.000 0.080 0.000 1.031 24 A HN 0.581 nan 8.150 nan 0.000 0.494 25 N N 1.863 120.696 118.700 0.222 0.000 2.294 25 N HA -0.101 4.638 4.740 -0.002 0.000 0.248 25 N C 1.415 177.028 175.510 0.172 0.000 1.242 25 N CA 0.744 53.928 53.050 0.222 0.000 0.848 25 N CB 0.581 39.191 38.487 0.206 0.000 1.084 25 N HN 0.751 nan 8.380 nan 0.000 0.457 26 S N 2.715 118.520 115.700 0.176 0.000 2.469 26 S HA -0.105 4.364 4.470 -0.002 0.000 0.238 26 S C 1.028 175.596 174.600 -0.053 0.000 0.998 26 S CA 0.457 58.636 58.200 -0.036 0.000 0.957 26 S CB -0.294 62.723 63.200 -0.304 0.000 0.764 26 S HN 0.722 nan 8.310 nan 0.000 0.514 27 W N 1.673 122.940 121.300 -0.055 0.000 3.290 27 W HA 0.495 5.154 4.660 -0.002 0.000 0.287 27 W C 0.277 176.786 176.519 -0.018 0.000 1.288 27 W CA -0.939 56.397 57.345 -0.015 0.000 1.725 27 W CB -0.315 29.181 29.460 0.060 0.000 1.103 27 W HN 0.165 nan 8.180 nan 0.000 0.670 28 L N 1.351 122.667 121.223 0.155 0.000 2.380 28 L HA 0.263 4.602 4.340 -0.002 0.000 0.273 28 L C 0.076 176.962 176.870 0.027 0.000 1.138 28 L CA -0.363 54.523 54.840 0.077 0.000 0.832 28 L CB 0.701 42.789 42.059 0.048 0.000 1.124 28 L HN -0.279 nan 8.230 nan 0.000 0.454 29 I N 4.550 125.130 120.570 0.016 0.000 2.328 29 I HA 0.356 4.525 4.170 -0.002 0.000 0.287 29 I C -0.245 175.859 176.117 -0.020 0.000 1.012 29 I CA -0.158 61.138 61.300 -0.005 0.000 1.195 29 I CB 1.293 39.293 38.000 -0.000 0.000 1.350 29 I HN 0.413 nan 8.210 nan 0.000 0.464 30 I N 5.547 126.100 120.570 -0.030 0.000 2.377 30 I HA 0.233 4.402 4.170 -0.002 0.000 0.293 30 I C 0.746 176.839 176.117 -0.040 0.000 0.987 30 I CA -0.447 60.826 61.300 -0.046 0.000 1.185 30 I CB 1.897 39.866 38.000 -0.052 0.000 1.341 30 I HN 0.632 nan 8.210 nan 0.000 0.455 31 S N 4.978 120.651 115.700 -0.044 0.000 2.572 31 S HA 0.013 4.482 4.470 -0.002 0.000 0.267 31 S C 1.121 175.705 174.600 -0.027 0.000 1.361 31 S CA -0.300 57.881 58.200 -0.032 0.000 1.009 31 S CB 0.941 64.121 63.200 -0.033 0.000 0.888 31 S HN 0.789 nan 8.310 nan 0.000 0.553 32 K N 0.826 121.216 120.400 -0.017 0.000 2.063 32 K HA -0.191 4.128 4.320 -0.002 0.000 0.208 32 K C 1.272 177.867 176.600 -0.009 0.000 1.048 32 K CA 1.923 58.203 56.287 -0.012 0.000 0.928 32 K CB -0.490 32.007 32.500 -0.006 0.000 0.713 32 K HN 0.876 nan 8.250 nan 0.000 0.442 33 D N -0.063 120.334 120.400 -0.005 0.000 2.363 33 D HA -0.104 4.535 4.640 -0.002 0.000 0.226 33 D C -0.243 176.054 176.300 -0.006 0.000 1.020 33 D CA 0.226 54.231 54.000 0.008 0.000 0.892 33 D CB -0.201 40.614 40.800 0.025 0.000 0.900 33 D HN 0.204 nan 8.370 nan 0.000 0.531 34 R N -0.633 119.847 120.500 -0.034 0.000 3.641 34 R HA -0.167 4.172 4.340 -0.002 0.000 0.286 34 R C 0.374 176.607 176.300 -0.110 0.000 1.153 34 R CA 0.496 56.556 56.100 -0.066 0.000 0.775 34 R CB -1.434 28.835 30.300 -0.051 0.000 1.215 34 R HN 0.248 nan 8.270 nan 0.000 0.474 35 R N 0.224 120.662 120.500 -0.104 0.000 2.404 35 R HA 0.170 4.509 4.340 -0.002 0.000 0.237 35 R C 0.282 176.494 176.300 -0.147 0.000 0.907 35 R CA 0.429 56.447 56.100 -0.138 0.000 1.063 35 R CB 0.694 30.942 30.300 -0.087 0.000 1.134 35 R HN 0.394 nan 8.270 nan 0.000 0.529 36 Q N 0.212 119.938 119.800 -0.124 0.000 2.397 36 Q HA 0.543 4.882 4.340 -0.002 0.000 0.275 36 Q C -1.484 174.445 176.000 -0.118 0.000 1.090 36 Q CA -0.711 55.024 55.803 -0.113 0.000 0.809 36 Q CB 3.531 32.232 28.738 -0.062 0.000 1.362 36 Q HN -0.145 nan 8.270 nan 0.000 0.431 37 V N 1.904 121.749 119.914 -0.115 0.000 2.851 37 V HA 0.740 4.859 4.120 -0.002 0.000 0.307 37 V C -1.686 174.378 176.094 -0.051 0.000 1.129 37 V CA -0.447 61.798 62.300 -0.093 0.000 0.932 37 V CB 2.138 33.879 31.823 -0.137 0.000 1.024 37 V HN 0.867 nan 8.190 nan 0.000 0.426 38 R N 4.538 125.023 120.500 -0.024 0.000 2.836 38 R HA 0.758 5.097 4.340 -0.002 0.000 0.269 38 R C -1.167 175.143 176.300 0.017 0.000 1.010 38 R CA -1.048 55.052 56.100 -0.001 0.000 0.930 38 R CB 1.839 32.145 30.300 0.010 0.000 1.218 38 R HN 0.634 nan 8.270 nan 0.000 0.473 39 M N 1.885 121.503 119.600 0.029 0.000 2.162 39 M HA 0.369 4.848 4.480 -0.002 0.000 0.356 39 M C -0.230 176.136 176.300 0.109 0.000 1.303 39 M CA -0.026 55.312 55.300 0.064 0.000 1.116 39 M CB 1.299 33.918 32.600 0.032 0.000 1.632 39 M HN 0.814 nan 8.290 nan 0.000 0.469 40 G N 2.551 111.452 108.800 0.168 0.000 2.537 40 G HA2 0.408 4.367 3.960 -0.002 0.000 0.297 40 G HA3 0.408 4.367 3.960 -0.002 0.000 0.297 40 G C -0.280 174.791 174.900 0.284 0.000 1.310 40 G CA -0.268 44.931 45.100 0.164 0.000 1.027 40 G HN 0.811 nan 8.290 nan 0.000 0.505 41 D N -2.475 118.046 120.400 0.201 0.000 2.398 41 D HA 0.179 4.818 4.640 -0.002 0.000 0.210 41 D C 0.628 177.031 176.300 0.172 0.000 1.094 41 D CA -0.013 54.145 54.000 0.264 0.000 0.839 41 D CB 0.683 41.574 40.800 0.153 0.000 0.963 41 D HN 0.342 nan 8.370 nan 0.000 0.506 42 T N -1.092 113.358 114.554 -0.174 0.000 2.868 42 T HA 0.151 4.500 4.350 -0.002 0.000 0.306 42 T C -1.679 172.274 174.700 -1.244 0.000 1.224 42 T CA -0.714 60.959 62.100 -0.713 0.000 1.012 42 T CB 1.193 69.870 68.868 -0.317 0.000 1.221 42 T HN 0.144 nan 8.240 nan 0.000 0.499 43 H N 2.786 120.887 119.070 -1.615 0.000 2.975 43 H HA 0.151 4.706 4.556 -0.002 0.000 0.303 43 H C 0.063 175.081 175.328 -0.516 0.000 1.023 43 H CA 0.636 55.992 56.048 -1.153 0.000 1.473 43 H CB 0.927 30.312 29.762 -0.628 0.000 1.498 43 H HN 0.558 nan 8.280 nan 0.000 0.549 44 Q N 4.541 123.989 119.800 -0.587 0.000 2.375 44 Q HA 0.098 4.437 4.340 -0.002 0.000 0.316 44 Q C -0.215 175.665 176.000 -0.200 0.000 0.927 44 Q CA -0.272 55.351 55.803 -0.301 0.000 1.029 44 Q CB -0.120 28.484 28.738 -0.222 0.000 1.202 44 Q HN 0.785 nan 8.270 nan 0.000 0.431 45 N N -1.652 116.961 118.700 -0.145 0.000 2.754 45 N HA -0.145 4.594 4.740 -0.002 0.000 0.248 45 N C -1.015 174.470 175.510 -0.041 0.000 1.093 45 N CA 0.763 53.787 53.050 -0.043 0.000 0.699 45 N CB -2.182 36.285 38.487 -0.034 0.000 1.016 45 N HN 0.078 nan 8.380 nan 0.000 0.552 46 V N 0.156 120.031 119.914 -0.065 0.000 2.581 46 V HA 0.500 4.619 4.120 -0.002 0.000 0.303 46 V C 1.075 177.176 176.094 0.013 0.000 1.041 46 V CA -0.858 61.422 62.300 -0.033 0.000 0.907 46 V CB 1.967 33.759 31.823 -0.053 0.000 0.994 46 V HN 0.413 nan 8.190 nan 0.000 0.442 47 S N 1.948 117.658 115.700 0.016 0.000 2.568 47 S HA 0.121 4.590 4.470 -0.002 0.000 0.282 47 S C -0.212 174.410 174.600 0.038 0.000 1.338 47 S CA -0.550 57.667 58.200 0.028 0.000 1.045 47 S CB 0.262 63.472 63.200 0.016 0.000 0.873 47 S HN 0.706 nan 8.310 nan 0.000 0.516 48 D N 2.295 122.723 120.400 0.045 0.000 2.390 48 D HA 0.386 5.025 4.640 -0.002 0.000 0.249 48 D C 0.125 176.444 176.300 0.031 0.000 1.144 48 D CA 0.459 54.488 54.000 0.049 0.000 0.880 48 D CB 0.381 41.211 40.800 0.050 0.000 1.182 48 D HN 0.807 nan 8.370 nan 0.000 0.451 49 N N -1.153 117.564 118.700 0.028 0.000 2.591 49 N HA 0.186 4.925 4.740 -0.002 0.000 0.263 49 N C -0.231 175.280 175.510 0.002 0.000 1.308 49 N CA -0.825 52.231 53.050 0.010 0.000 0.837 49 N CB 1.246 39.733 38.487 0.001 0.000 1.548 49 N HN -0.062 nan 8.380 nan 0.000 0.493 50 K N -0.156 120.237 120.400 -0.012 0.000 2.365 50 K HA 0.013 4.332 4.320 -0.002 0.000 0.199 50 K C 0.387 176.948 176.600 -0.064 0.000 1.045 50 K CA 0.968 57.239 56.287 -0.026 0.000 0.962 50 K CB 0.044 32.529 32.500 -0.025 0.000 0.759 50 K HN 0.607 nan 8.250 nan 0.000 0.469 51 E N 0.908 121.065 120.200 -0.073 0.000 2.299 51 E HA -0.055 4.294 4.350 -0.002 0.000 0.193 51 E C 0.559 177.045 176.600 -0.189 0.000 0.998 51 E CA -0.027 56.296 56.400 -0.129 0.000 0.851 51 E CB 0.209 29.858 29.700 -0.085 0.000 0.795 51 E HN 0.140 nan 8.360 nan 0.000 0.492 52 R N 1.040 121.486 120.500 -0.089 0.000 2.347 52 R HA 0.090 4.429 4.340 -0.002 0.000 0.304 52 R C -0.895 175.410 176.300 0.009 0.000 1.072 52 R CA -0.262 55.828 56.100 -0.017 0.000 0.980 52 R CB 0.230 30.564 30.300 0.056 0.000 0.986 52 R HN -0.177 nan 8.270 nan 0.000 0.448 53 F N 3.074 123.134 119.950 0.185 0.000 2.543 53 F HA -0.031 4.495 4.527 -0.002 0.000 0.375 53 F C 1.711 177.641 175.800 0.217 0.000 1.075 53 F CA 0.516 58.672 58.000 0.259 0.000 1.225 53 F CB 1.303 40.496 39.000 0.321 0.000 1.099 53 F HN 0.720 nan 8.300 nan 0.000 0.561 54 S N 0.737 116.672 115.700 0.392 0.000 2.475 54 S HA -0.014 4.455 4.470 -0.002 0.000 0.224 54 S C 1.164 175.858 174.600 0.157 0.000 1.042 54 S CA 0.303 58.653 58.200 0.249 0.000 0.935 54 S CB -0.058 63.256 63.200 0.190 0.000 0.801 54 S HN 0.613 nan 8.310 nan 0.000 0.509 55 N N 0.092 118.838 118.700 0.078 0.000 2.254 55 N HA 0.338 5.076 4.740 -0.002 0.000 0.190 55 N C -1.100 174.080 175.510 -0.550 0.000 1.107 55 N CA 0.135 52.998 53.050 -0.313 0.000 0.869 55 N CB 0.342 38.465 38.487 -0.608 0.000 0.983 55 N HN 0.505 nan 8.380 nan 0.000 0.487 56 Y N -1.395 118.937 120.300 0.053 0.000 2.588 56 Y HA 0.412 4.961 4.550 -0.002 0.000 0.343 56 Y C -2.304 173.456 175.900 -0.234 0.000 1.065 56 Y CA -2.512 55.496 58.100 -0.154 0.000 1.038 56 Y CB 1.571 39.880 38.460 -0.251 0.000 1.297 56 Y HN -0.206 nan 8.280 nan 0.000 0.467 57 P HA 0.142 nan 4.420 nan 0.000 0.238 57 P C -0.769 176.427 177.300 -0.172 0.000 1.714 57 P CA 0.601 63.541 63.100 -0.268 0.000 0.908 57 P CB -0.317 31.103 31.700 -0.466 0.000 1.893 58 M N -0.013 119.511 119.600 -0.127 0.000 2.478 58 M HA 0.564 5.043 4.480 -0.002 0.000 0.327 58 M C -0.208 176.072 176.300 -0.033 0.000 1.187 58 M CA -0.832 54.294 55.300 -0.289 0.000 1.022 58 M CB 2.555 34.714 32.600 -0.736 0.000 1.629 58 M HN -0.173 nan 8.290 nan 0.000 0.461 59 V N 3.206 123.106 119.914 -0.023 0.000 3.147 59 V HA 0.590 4.709 4.120 -0.002 0.000 0.299 59 V C -1.824 174.449 176.094 0.298 0.000 1.302 59 V CA -0.706 61.719 62.300 0.208 0.000 1.015 59 V CB 2.475 34.349 31.823 0.086 0.000 1.086 59 V HN 0.780 nan 8.190 nan 0.000 0.437 60 L N 4.057 125.500 121.223 0.366 0.000 2.334 60 L HA 0.752 5.091 4.340 -0.002 0.000 0.270 60 L C 1.010 178.039 176.870 0.264 0.000 1.018 60 L CA -0.394 54.666 54.840 0.368 0.000 0.811 60 L CB 1.641 43.892 42.059 0.319 0.000 1.271 60 L HN 0.812 nan 8.230 nan 0.000 0.443 61 G N -0.045 108.922 108.800 0.277 0.000 2.491 61 G HA2 0.315 4.273 3.960 -0.002 0.000 0.242 61 G HA3 0.315 4.273 3.960 -0.002 0.000 0.242 61 G C 0.806 175.683 174.900 -0.039 0.000 1.266 61 G CA 0.234 45.386 45.100 0.087 0.000 0.844 61 G HN 0.863 nan 8.290 nan 0.000 0.571 62 A N 1.216 123.992 122.820 -0.074 0.000 2.015 62 A HA 0.064 4.382 4.320 -0.002 0.000 0.219 62 A C 1.522 179.006 177.584 -0.166 0.000 1.163 62 A CA 0.907 52.891 52.037 -0.089 0.000 0.646 62 A CB -0.226 18.737 19.000 -0.062 0.000 0.806 62 A HN 0.603 nan 8.150 nan 0.000 0.448 63 Q N -0.052 119.599 119.800 -0.248 0.000 2.364 63 Q HA 0.470 4.809 4.340 -0.002 0.000 0.267 63 Q C -0.374 175.190 176.000 -0.726 0.000 0.999 63 Q CA 0.618 56.168 55.803 -0.423 0.000 0.886 63 Q CB 0.456 28.965 28.738 -0.381 0.000 1.243 63 Q HN 0.335 nan 8.270 nan 0.000 0.415 64 R N 1.456 121.561 120.500 -0.659 0.000 2.562 64 R HA 0.569 4.908 4.340 -0.002 0.000 0.298 64 R C -1.145 174.786 176.300 -0.615 0.000 0.961 64 R CA -0.224 55.515 56.100 -0.602 0.000 0.881 64 R CB 0.997 31.131 30.300 -0.276 0.000 1.159 64 R HN 0.520 nan 8.270 nan 0.000 0.450 65 F N 0.372 120.263 119.950 -0.098 0.000 2.477 65 F HA 0.361 4.887 4.527 -0.002 0.000 0.335 65 F C 0.723 176.362 175.800 -0.269 0.000 1.130 65 F CA -0.658 57.256 58.000 -0.143 0.000 0.948 65 F CB 2.379 41.322 39.000 -0.095 0.000 1.154 65 F HN 0.439 nan 8.300 nan 0.000 0.439 66 S N 0.710 116.243 115.700 -0.279 0.000 2.666 66 S HA 0.200 4.669 4.470 -0.002 0.000 0.239 66 S C -0.109 173.815 174.600 -1.127 0.000 1.031 66 S CA -0.107 57.641 58.200 -0.753 0.000 1.015 66 S CB 0.339 63.325 63.200 -0.357 0.000 0.981 66 S HN 0.687 nan 8.310 nan 0.000 0.547 67 S N -0.336 114.984 115.700 -0.634 0.000 2.587 67 S HA 0.780 5.249 4.470 -0.002 0.000 0.269 67 S C -0.172 174.371 174.600 -0.095 0.000 1.154 67 S CA -0.243 57.763 58.200 -0.324 0.000 0.824 67 S CB 1.026 64.120 63.200 -0.176 0.000 1.118 67 S HN 1.083 nan 8.310 nan 0.000 0.462 68 G N 0.955 109.747 108.800 -0.013 0.000 2.685 68 G HA2 0.042 4.001 3.960 -0.002 0.000 0.387 68 G HA3 0.042 4.001 3.960 -0.002 0.000 0.387 68 G C -1.444 173.396 174.900 -0.100 0.000 1.324 68 G CA -0.583 44.500 45.100 -0.028 0.000 0.878 68 G HN 0.887 nan 8.290 nan 0.000 0.527 69 K N -0.351 119.958 120.400 -0.152 0.000 2.274 69 K HA 0.694 5.013 4.320 -0.002 0.000 0.262 69 K C -0.451 176.052 176.600 -0.162 0.000 0.961 69 K CA -0.565 55.553 56.287 -0.283 0.000 0.833 69 K CB 1.573 33.809 32.500 -0.439 0.000 1.102 69 K HN 0.393 nan 8.250 nan 0.000 0.436 70 M N 2.547 121.988 119.600 -0.265 0.000 2.457 70 M HA 0.370 4.848 4.480 -0.002 0.000 0.300 70 M C -1.375 175.005 176.300 0.134 0.000 1.141 70 M CA -0.649 54.596 55.300 -0.090 0.000 0.901 70 M CB 1.691 33.996 32.600 -0.491 0.000 1.687 70 M HN 0.538 nan 8.290 nan 0.000 0.449 71 Y N 2.189 122.621 120.300 0.220 0.000 2.457 71 Y HA 0.759 5.308 4.550 -0.002 0.000 0.343 71 Y C -2.027 174.090 175.900 0.360 0.000 0.994 71 Y CA -0.786 57.423 58.100 0.182 0.000 1.031 71 Y CB 1.358 39.947 38.460 0.217 0.000 1.246 71 Y HN 0.857 nan 8.280 nan 0.000 0.449 72 W N 3.384 124.316 121.300 -0.613 0.000 3.042 72 W HA 0.797 5.456 4.660 -0.002 0.000 0.342 72 W C -2.079 174.099 176.519 -0.568 0.000 1.240 72 W CA -1.027 56.035 57.345 -0.471 0.000 1.166 72 W CB 1.123 30.514 29.460 -0.115 0.000 1.469 72 W HN 0.505 nan 8.180 nan 0.000 0.579 73 E N 0.960 121.137 120.200 -0.038 0.000 2.266 73 E HA 0.586 4.935 4.350 -0.002 0.000 0.268 73 E C -1.539 175.141 176.600 0.133 0.000 0.879 73 E CA -1.233 55.145 56.400 -0.037 0.000 0.762 73 E CB 2.989 32.707 29.700 0.029 0.000 1.199 73 E HN 0.311 nan 8.360 nan 0.000 0.422 74 V N 1.907 121.876 119.914 0.092 0.000 2.588 74 V HA 0.205 4.324 4.120 -0.002 0.000 0.304 74 V C -0.556 175.538 176.094 -0.001 0.000 1.042 74 V CA -0.927 61.435 62.300 0.103 0.000 0.877 74 V CB 1.967 33.889 31.823 0.166 0.000 0.996 74 V HN 0.690 nan 8.190 nan 0.000 0.425 75 D N 3.013 123.410 120.400 -0.004 0.000 2.277 75 D HA 0.325 4.964 4.640 -0.002 0.000 0.249 75 D C 0.439 176.690 176.300 -0.082 0.000 1.134 75 D CA 0.001 53.986 54.000 -0.026 0.000 0.863 75 D CB 2.111 42.912 40.800 0.002 0.000 1.143 75 D HN 0.519 nan 8.370 nan 0.000 0.458 76 V N 0.763 120.613 119.914 -0.107 0.000 3.159 76 V HA 0.236 4.355 4.120 -0.002 0.000 0.333 76 V C 0.509 176.634 176.094 0.051 0.000 1.424 76 V CA -0.499 61.717 62.300 -0.140 0.000 1.125 76 V CB -0.161 31.364 31.823 -0.497 0.000 1.075 76 V HN 0.372 nan 8.190 nan 0.000 0.482 77 T N 2.855 117.440 114.554 0.051 0.000 2.866 77 T HA 0.131 4.480 4.350 -0.002 0.000 0.293 77 T C 0.809 175.567 174.700 0.096 0.000 1.005 77 T CA 1.036 63.184 62.100 0.080 0.000 1.162 77 T CB 0.383 69.284 68.868 0.056 0.000 0.968 77 T HN 0.674 nan 8.240 nan 0.000 0.530 78 Q N -0.630 119.238 119.800 0.113 0.000 2.324 78 Q HA -0.162 4.177 4.340 -0.002 0.000 0.200 78 Q C -0.083 175.990 176.000 0.122 0.000 0.645 78 Q CA 1.375 57.239 55.803 0.101 0.000 1.377 78 Q CB -0.988 27.793 28.738 0.072 0.000 1.486 78 Q HN 0.737 nan 8.270 nan 0.000 0.796 79 K N 0.851 121.360 120.400 0.182 0.000 2.218 79 K HA 0.224 4.543 4.320 -0.002 0.000 0.276 79 K C 1.028 177.758 176.600 0.217 0.000 1.022 79 K CA -0.057 56.368 56.287 0.230 0.000 0.946 79 K CB 0.555 33.272 32.500 0.363 0.000 1.000 79 K HN 0.123 nan 8.250 nan 0.000 0.468 80 E N 0.522 120.790 120.200 0.113 0.000 2.415 80 E HA 0.073 4.422 4.350 -0.002 0.000 0.197 80 E C -0.331 176.216 176.600 -0.087 0.000 1.007 80 E CA -0.085 56.311 56.400 -0.006 0.000 0.890 80 E CB 0.831 30.498 29.700 -0.056 0.000 0.891 80 E HN 0.572 nan 8.360 nan 0.000 0.496 81 A N 1.446 124.273 122.820 0.010 0.000 2.547 81 A HA 0.610 4.929 4.320 -0.002 0.000 0.297 81 A C -1.825 175.841 177.584 0.136 0.000 1.056 81 A CA -0.855 51.166 52.037 -0.026 0.000 0.688 81 A CB 1.036 20.110 19.000 0.123 0.000 1.282 81 A HN 0.247 nan 8.150 nan 0.000 0.400 82 W N 0.949 122.343 121.300 0.157 0.000 3.161 82 W HA 0.567 5.226 4.660 -0.001 0.000 0.314 82 W C -2.157 174.471 176.519 0.181 0.000 1.245 82 W CA -0.792 56.630 57.345 0.127 0.000 1.191 82 W CB 0.548 30.092 29.460 0.140 0.000 1.392 82 W HN 0.588 nan 8.180 nan 0.000 0.568 83 D N 2.101 122.799 120.400 0.498 0.000 2.481 83 D HA 0.780 5.419 4.640 -0.002 0.000 0.244 83 D C -0.624 176.038 176.300 0.603 0.000 1.057 83 D CA -0.516 53.814 54.000 0.551 0.000 0.848 83 D CB 2.974 43.977 40.800 0.338 0.000 1.388 83 D HN 0.279 nan 8.370 nan 0.000 0.475 84 L N 0.555 122.184 121.223 0.677 0.000 2.434 84 L HA 0.767 5.106 4.340 -0.002 0.000 0.260 84 L C 0.544 177.790 176.870 0.627 0.000 0.983 84 L CA -0.534 54.612 54.840 0.510 0.000 0.820 84 L CB 2.455 44.745 42.059 0.385 0.000 1.361 84 L HN 0.696 nan 8.230 nan 0.000 0.410 85 G N 1.263 110.409 108.800 0.577 0.000 2.591 85 G HA2 0.374 4.333 3.960 -0.002 0.000 0.104 85 G HA3 0.374 4.333 3.960 -0.002 0.000 0.104 85 G C -1.506 173.706 174.900 0.521 0.000 1.097 85 G CA 0.234 45.726 45.100 0.653 0.000 1.076 85 G HN 0.897 nan 8.290 nan 0.000 0.485 86 V N -1.956 118.255 119.914 0.496 0.000 3.049 86 V HA 0.844 4.963 4.120 -0.002 0.000 0.309 86 V C 0.001 176.330 176.094 0.392 0.000 1.148 86 V CA -0.286 62.279 62.300 0.440 0.000 0.990 86 V CB 0.993 33.029 31.823 0.355 0.000 1.039 86 V HN 2.294 nan 8.190 nan 0.000 0.430 87 C N 1.972 121.431 119.300 0.264 0.000 3.171 87 C HA 0.775 5.234 4.460 -0.002 0.000 0.308 87 C C -0.071 174.964 174.990 0.075 0.000 1.334 87 C CA -0.902 58.133 59.018 0.029 0.000 1.473 87 C CB 1.730 29.204 27.740 -0.443 0.000 1.866 87 C HN 1.209 nan 8.230 nan 0.000 0.465 88 R N 0.890 121.392 120.500 0.004 0.000 2.643 88 R HA 0.116 4.455 4.340 -0.002 0.000 0.270 88 R C 0.734 176.997 176.300 -0.062 0.000 1.061 88 R CA 0.381 56.498 56.100 0.028 0.000 1.107 88 R CB 0.468 30.771 30.300 0.005 0.000 0.999 88 R HN 0.942 nan 8.270 nan 0.000 0.460 89 D N 0.768 121.153 120.400 -0.024 0.000 2.218 89 D HA -0.137 4.502 4.640 -0.002 0.000 0.204 89 D C 1.382 177.637 176.300 -0.075 0.000 0.976 89 D CA 1.650 55.622 54.000 -0.046 0.000 0.853 89 D CB 0.220 40.994 40.800 -0.043 0.000 0.939 89 D HN 0.540 nan 8.370 nan 0.000 0.481 90 S N -0.294 115.361 115.700 -0.075 0.000 2.607 90 S HA -0.008 4.461 4.470 -0.002 0.000 0.224 90 S C 0.976 175.490 174.600 -0.144 0.000 0.969 90 S CA 0.140 58.287 58.200 -0.088 0.000 0.927 90 S CB -1.034 62.134 63.200 -0.053 0.000 0.772 90 S HN 0.228 nan 8.310 nan 0.000 0.533 91 V N 0.300 120.081 119.914 -0.221 0.000 2.901 91 V HA 0.149 4.268 4.120 -0.002 0.000 0.307 91 V C 0.390 176.349 176.094 -0.225 0.000 1.084 91 V CA -0.759 61.352 62.300 -0.314 0.000 1.184 91 V CB -0.102 31.364 31.823 -0.596 0.000 0.941 91 V HN 0.569 nan 8.190 nan 0.000 0.493 92 Q N 2.911 122.567 119.800 -0.239 0.000 2.304 92 Q HA 0.043 4.381 4.340 -0.002 0.000 0.301 92 Q C 0.527 176.405 176.000 -0.204 0.000 1.063 92 Q CA -0.018 55.663 55.803 -0.203 0.000 0.947 92 Q CB 0.512 29.129 28.738 -0.201 0.000 1.201 92 Q HN 0.815 nan 8.270 nan 0.000 0.389 93 R N 2.115 122.554 120.500 -0.102 0.000 2.221 93 R HA 0.193 4.532 4.340 -0.002 0.000 0.195 93 R C -0.182 176.268 176.300 0.249 0.000 0.956 93 R CA 0.458 56.489 56.100 -0.115 0.000 1.064 93 R CB 0.296 30.386 30.300 -0.350 0.000 1.049 93 R HN 0.434 nan 8.270 nan 0.000 0.534 94 K N 1.054 121.578 120.400 0.207 0.000 2.138 94 K HA 0.513 4.832 4.320 -0.002 0.000 0.263 94 K C 0.680 177.466 176.600 0.311 0.000 0.965 94 K CA 0.194 56.622 56.287 0.235 0.000 0.868 94 K CB 1.494 34.070 32.500 0.128 0.000 1.083 94 K HN 0.259 nan 8.250 nan 0.000 0.443 95 G N 1.870 110.823 108.800 0.254 0.000 2.642 95 G HA2 -0.254 3.705 3.960 -0.002 0.000 0.231 95 G HA3 -0.254 3.705 3.960 -0.002 0.000 0.231 95 G C -1.002 174.050 174.900 0.254 0.000 1.338 95 G CA -0.608 44.610 45.100 0.196 0.000 0.883 95 G HN 0.544 nan 8.290 nan 0.000 0.570 96 Q N -0.255 119.650 119.800 0.174 0.000 2.235 96 Q HA 0.668 5.007 4.340 -0.002 0.000 0.250 96 Q C -0.225 175.929 176.000 0.258 0.000 0.909 96 Q CA 0.086 55.966 55.803 0.129 0.000 0.910 96 Q CB 1.497 30.260 28.738 0.042 0.000 1.223 96 Q HN 0.945 nan 8.270 nan 0.000 0.432 97 F N -2.627 117.436 119.950 0.188 0.000 2.719 97 F HA 0.537 5.063 4.527 -0.002 0.000 0.309 97 F C -1.096 174.621 175.800 -0.138 0.000 1.138 97 F CA -1.163 56.858 58.000 0.035 0.000 0.943 97 F CB 0.998 40.043 39.000 0.076 0.000 1.304 97 F HN 0.236 nan 8.300 nan 0.000 0.445 98 S N 1.793 117.535 115.700 0.069 0.000 2.578 98 S HA 0.612 5.081 4.470 -0.002 0.000 0.283 98 S C -0.471 174.041 174.600 -0.146 0.000 1.195 98 S CA -0.822 57.301 58.200 -0.128 0.000 1.050 98 S CB 1.294 64.449 63.200 -0.074 0.000 1.012 98 S HN 0.593 nan 8.310 nan 0.000 0.511 99 L N 3.662 124.666 121.223 -0.364 0.000 2.342 99 L HA 0.389 4.728 4.340 -0.002 0.000 0.285 99 L C 0.351 177.170 176.870 -0.085 0.000 1.095 99 L CA -0.144 54.427 54.840 -0.449 0.000 0.843 99 L CB -0.188 41.575 42.059 -0.494 0.000 1.201 99 L HN 0.771 nan 8.230 nan 0.000 0.445 100 S N 2.082 117.763 115.700 -0.032 0.000 2.570 100 S HA 0.499 4.968 4.470 -0.002 0.000 0.270 100 S C -2.517 171.965 174.600 -0.197 0.000 1.149 100 S CA -1.226 56.953 58.200 -0.035 0.000 0.837 100 S CB 2.248 65.448 63.200 0.000 0.000 1.124 100 S HN 0.142 nan 8.310 nan 0.000 0.465 101 P HA -0.082 nan 4.420 nan 0.000 0.216 101 P C 0.897 178.011 177.300 -0.311 0.000 1.150 101 P CA 1.467 64.241 63.100 -0.544 0.000 0.837 101 P CB -0.031 31.591 31.700 -0.130 0.000 0.786 102 E N -0.758 119.370 120.200 -0.120 0.000 2.118 102 E HA -0.164 4.185 4.350 -0.002 0.000 0.195 102 E C 1.446 177.996 176.600 -0.083 0.000 0.992 102 E CA 1.063 57.427 56.400 -0.060 0.000 0.804 102 E CB -0.799 28.894 29.700 -0.013 0.000 0.741 102 E HN 0.244 nan 8.360 nan 0.000 0.458 103 N N -0.541 118.112 118.700 -0.079 0.000 2.461 103 N HA 0.066 4.805 4.740 -0.002 0.000 0.188 103 N C 0.490 175.854 175.510 -0.242 0.000 1.134 103 N CA 0.924 53.949 53.050 -0.041 0.000 0.878 103 N CB 1.041 39.614 38.487 0.143 0.000 0.972 103 N HN 0.275 nan 8.380 nan 0.000 0.456 104 G N -0.070 108.448 108.800 -0.469 0.000 2.142 104 G HA2 -0.235 3.724 3.960 -0.002 0.000 0.225 104 G HA3 -0.235 3.724 3.960 -0.002 0.000 0.225 104 G C -0.445 173.695 174.900 -1.267 0.000 1.015 104 G CA -0.433 44.191 45.100 -0.793 0.000 0.716 104 G HN 0.231 nan 8.290 nan 0.000 0.508 105 F N -0.264 119.052 119.950 -1.057 0.000 2.520 105 F HA 0.708 5.234 4.527 -0.002 0.000 0.322 105 F C 0.086 175.230 175.800 -1.094 0.000 1.103 105 F CA -1.187 56.304 58.000 -0.847 0.000 0.926 105 F CB 1.435 40.082 39.000 -0.589 0.000 1.154 105 F HN 0.081 nan 8.300 nan 0.000 0.453 106 W N 3.272 124.503 121.300 -0.115 0.000 2.466 106 W HA 0.445 5.104 4.660 -0.001 0.000 0.303 106 W C -0.667 175.805 176.519 -0.078 0.000 0.999 106 W CA -0.837 56.201 57.345 -0.512 0.000 1.437 106 W CB 1.865 31.019 29.460 -0.510 0.000 1.274 106 W HN 0.485 nan 8.180 nan 0.000 0.417 107 T N 0.401 115.028 114.554 0.123 0.000 2.883 107 T HA 0.809 5.158 4.350 -0.002 0.000 0.301 107 T C -0.574 174.160 174.700 0.057 0.000 1.158 107 T CA -0.738 61.548 62.100 0.310 0.000 1.007 107 T CB 2.514 71.596 68.868 0.357 0.000 1.186 107 T HN 0.315 nan 8.240 nan 0.000 0.499 108 I N -1.478 118.992 120.570 -0.167 0.000 2.957 108 I HA 1.044 5.213 4.170 -0.002 0.000 0.310 108 I C -1.649 174.550 176.117 0.137 0.000 1.063 108 I CA -1.449 59.652 61.300 -0.331 0.000 1.033 108 I CB 2.164 39.814 38.000 -0.583 0.000 1.230 108 I HN 1.021 nan 8.210 nan 0.000 0.447 109 W N 3.260 124.493 121.300 -0.112 0.000 3.137 109 W HA 0.712 5.371 4.660 -0.002 0.000 0.324 109 W C -2.551 173.560 176.519 -0.681 0.000 1.253 109 W CA -1.268 55.859 57.345 -0.363 0.000 1.183 109 W CB 0.633 29.964 29.460 -0.214 0.000 1.424 109 W HN 0.585 nan 8.180 nan 0.000 0.566 110 L N 3.548 124.199 121.223 -0.953 0.000 2.296 110 L HA 0.639 4.978 4.340 -0.002 0.000 0.286 110 L C -1.361 175.346 176.870 -0.272 0.000 1.023 110 L CA -1.106 53.230 54.840 -0.839 0.000 0.812 110 L CB 0.887 42.192 42.059 -1.257 0.000 1.223 110 L HN 0.719 nan 8.230 nan 0.000 0.421 111 W N 7.234 128.354 121.300 -0.299 0.000 2.884 111 W HA 0.280 4.939 4.660 -0.002 0.000 0.336 111 W C -0.891 175.529 176.519 -0.165 0.000 1.038 111 W CA -0.559 56.677 57.345 -0.182 0.000 1.247 111 W CB 1.367 30.774 29.460 -0.088 0.000 1.351 111 W HN 0.753 nan 8.180 nan 0.000 0.446 112 Q N 3.571 122.909 119.800 -0.770 0.000 2.439 112 Q HA -0.247 4.092 4.340 -0.002 0.000 0.325 112 Q C 0.260 176.070 176.000 -0.317 0.000 1.372 112 Q CA 1.573 57.018 55.803 -0.596 0.000 0.909 112 Q CB -1.490 26.854 28.738 -0.657 0.000 1.167 112 Q HN 0.684 nan 8.270 nan 0.000 0.418 113 D N -2.031 118.185 120.400 -0.307 0.000 3.079 113 D HA -0.165 4.474 4.640 -0.002 0.000 0.214 113 D C -0.154 176.006 176.300 -0.234 0.000 1.145 113 D CA 1.304 55.162 54.000 -0.237 0.000 0.958 113 D CB -0.786 39.933 40.800 -0.135 0.000 1.117 113 D HN 0.575 nan 8.370 nan 0.000 0.416 114 S N -1.243 114.292 115.700 -0.275 0.000 2.502 114 S HA 0.663 5.132 4.470 -0.002 0.000 0.304 114 S C -1.012 173.382 174.600 -0.344 0.000 1.097 114 S CA -0.632 57.451 58.200 -0.194 0.000 1.045 114 S CB 0.933 64.104 63.200 -0.049 0.000 1.019 114 S HN 0.302 nan 8.310 nan 0.000 0.481 115 Y N 2.722 122.959 120.300 -0.104 0.000 2.313 115 Y HA 0.512 5.061 4.550 -0.002 0.000 0.332 115 Y C 0.795 176.505 175.900 -0.316 0.000 1.071 115 Y CA -0.424 57.559 58.100 -0.195 0.000 1.169 115 Y CB 0.979 39.357 38.460 -0.136 0.000 1.192 115 Y HN 0.497 nan 8.280 nan 0.000 0.487 116 E N 1.538 121.491 120.200 -0.412 0.000 2.314 116 E HA 0.623 4.972 4.350 -0.002 0.000 0.272 116 E C -1.188 174.815 176.600 -0.995 0.000 0.884 116 E CA -1.075 54.898 56.400 -0.712 0.000 0.753 116 E CB 2.434 31.621 29.700 -0.855 0.000 1.213 116 E HN 0.628 nan 8.360 nan 0.000 0.432 117 A N 0.966 123.228 122.820 -0.930 0.000 2.331 117 A HA 0.545 4.864 4.320 -0.002 0.000 0.283 117 A C 0.906 177.960 177.584 -0.884 0.000 1.142 117 A CA -0.038 51.383 52.037 -1.027 0.000 0.812 117 A CB 0.374 18.382 19.000 -1.654 0.000 1.074 117 A HN 0.621 nan 8.150 nan 0.000 0.497 118 G N 2.329 110.772 108.800 -0.594 0.000 3.397 118 G HA2 0.338 4.297 3.960 -0.002 0.000 0.248 118 G HA3 0.338 4.297 3.960 -0.002 0.000 0.248 118 G C 0.686 175.653 174.900 0.112 0.000 1.284 118 G CA 0.491 45.422 45.100 -0.280 0.000 1.570 118 G HN 0.998 nan 8.290 nan 0.000 0.587 119 T N -1.795 112.770 114.554 0.017 0.000 2.726 119 T HA 0.457 4.806 4.350 -0.002 0.000 0.294 119 T C 0.568 175.302 174.700 0.057 0.000 1.013 119 T CA -0.029 62.133 62.100 0.105 0.000 0.996 119 T CB 1.420 70.288 68.868 -0.001 0.000 1.016 119 T HN 0.429 nan 8.240 nan 0.000 0.529 120 S N 0.834 116.571 115.700 0.062 0.000 2.718 120 S HA 0.543 5.012 4.470 -0.002 0.000 0.294 120 S C -2.165 172.454 174.600 0.031 0.000 1.157 120 S CA -1.108 57.119 58.200 0.045 0.000 1.121 120 S CB 0.295 63.522 63.200 0.044 0.000 1.015 120 S HN 0.882 nan 8.310 nan 0.000 0.479 121 P HA 0.236 nan 4.420 nan 0.000 0.274 121 P C -0.382 176.915 177.300 -0.006 0.000 1.256 121 P CA -0.678 62.432 63.100 0.017 0.000 0.795 121 P CB 0.435 32.142 31.700 0.011 0.000 1.038 122 Q N -0.258 119.543 119.800 0.002 0.000 2.386 122 Q HA 0.143 4.482 4.340 -0.002 0.000 0.282 122 Q C -0.867 175.038 176.000 -0.157 0.000 1.050 122 Q CA 0.169 55.916 55.803 -0.092 0.000 0.918 122 Q CB -0.352 28.384 28.738 -0.003 0.000 1.266 122 Q HN 0.305 nan 8.270 nan 0.000 0.423 123 T N 3.097 117.473 114.554 -0.296 0.000 2.772 123 T HA 0.241 4.590 4.350 -0.002 0.000 0.288 123 T C -0.556 173.931 174.700 -0.353 0.000 0.994 123 T CA -0.608 61.318 62.100 -0.289 0.000 0.951 123 T CB 1.232 69.895 68.868 -0.341 0.000 0.933 123 T HN 0.583 nan 8.240 nan 0.000 0.447 124 T N 4.855 119.253 114.554 -0.260 0.000 2.888 124 T HA 0.279 4.628 4.350 -0.002 0.000 0.301 124 T C -0.128 174.292 174.700 -0.466 0.000 1.001 124 T CA -0.492 61.429 62.100 -0.298 0.000 1.147 124 T CB 0.130 68.887 68.868 -0.185 0.000 0.931 124 T HN 0.119 nan 8.240 nan 0.000 0.541 125 L N 4.279 125.249 121.223 -0.422 0.000 2.307 125 L HA 0.321 4.660 4.340 -0.002 0.000 0.284 125 L C 0.216 176.876 176.870 -0.350 0.000 1.023 125 L CA -0.621 53.989 54.840 -0.384 0.000 0.810 125 L CB 1.097 43.026 42.059 -0.217 0.000 1.231 125 L HN 0.635 nan 8.230 nan 0.000 0.423 126 H N 5.160 124.237 119.070 0.011 0.000 2.741 126 H HA 0.428 4.982 4.556 -0.002 0.000 0.282 126 H C -0.389 174.947 175.328 0.013 0.000 1.122 126 H CA -0.181 55.883 56.048 0.027 0.000 1.293 126 H CB 0.802 30.575 29.762 0.019 0.000 1.415 126 H HN 0.401 nan 8.280 nan 0.000 0.472 127 I N 2.414 123.040 120.570 0.093 0.000 2.355 127 I HA 0.067 4.236 4.170 -0.002 0.000 0.288 127 I C 1.454 177.597 176.117 0.043 0.000 0.999 127 I CA -0.352 60.944 61.300 -0.006 0.000 1.163 127 I CB 2.264 40.116 38.000 -0.246 0.000 1.316 127 I HN 0.453 nan 8.210 nan 0.000 0.454 128 Q N 4.157 123.986 119.800 0.048 0.000 2.187 128 Q HA 0.050 4.389 4.340 -0.002 0.000 0.199 128 Q C -0.057 175.978 176.000 0.059 0.000 0.957 128 Q CA 0.994 56.833 55.803 0.061 0.000 0.857 128 Q CB 0.600 29.373 28.738 0.058 0.000 0.929 128 Q HN 0.559 nan 8.270 nan 0.000 0.453 129 V N 2.950 122.891 119.914 0.044 0.000 2.326 129 V HA 0.316 4.435 4.120 -0.002 0.000 0.281 129 V C -2.379 173.732 176.094 0.029 0.000 1.015 129 V CA -1.987 60.342 62.300 0.049 0.000 0.823 129 V CB 1.247 33.102 31.823 0.053 0.000 1.009 129 V HN 0.143 nan 8.190 nan 0.000 0.436 130 P HA 0.097 nan 4.420 nan 0.000 0.260 130 P C -2.421 174.941 177.300 0.103 0.000 1.185 130 P CA -0.540 62.634 63.100 0.123 0.000 0.763 130 P CB -0.166 31.666 31.700 0.219 0.000 0.776 131 P HA 0.058 nan 4.420 nan 0.000 0.271 131 P C -0.008 177.386 177.300 0.157 0.000 1.216 131 P CA -0.012 63.151 63.100 0.105 0.000 0.776 131 P CB 0.782 32.543 31.700 0.101 0.000 0.881 132 C N 1.097 120.460 119.300 0.104 0.000 2.791 132 C HA 0.161 4.620 4.460 -0.002 0.000 0.288 132 C C 0.876 175.895 174.990 0.048 0.000 1.271 132 C CA 0.412 59.483 59.018 0.088 0.000 1.726 132 C CB -0.398 27.384 27.740 0.070 0.000 2.145 132 C HN 0.546 nan 8.230 nan 0.000 0.572 133 Q N -0.147 119.683 119.800 0.050 0.000 2.359 133 Q HA 0.632 4.971 4.340 -0.002 0.000 0.274 133 Q C -1.544 174.491 176.000 0.058 0.000 1.074 133 Q CA -0.181 55.644 55.803 0.037 0.000 0.810 133 Q CB 2.507 31.283 28.738 0.062 0.000 1.342 133 Q HN 0.318 nan 8.270 nan 0.000 0.427 134 I N 0.851 121.437 120.570 0.027 0.000 2.433 134 I HA 0.475 4.644 4.170 -0.002 0.000 0.292 134 I C 0.224 176.380 176.117 0.064 0.000 1.001 134 I CA -0.596 60.748 61.300 0.072 0.000 1.119 134 I CB 2.030 40.036 38.000 0.010 0.000 1.289 134 I HN 0.647 nan 8.210 nan 0.000 0.438 135 G N 6.954 115.852 108.800 0.164 0.000 2.332 135 G HA2 0.728 4.687 3.960 -0.002 0.000 0.310 135 G HA3 0.728 4.687 3.960 -0.002 0.000 0.310 135 G C -0.680 174.190 174.900 -0.050 0.000 1.123 135 G CA -0.351 44.808 45.100 0.097 0.000 0.873 135 G HN 0.484 nan 8.290 nan 0.000 0.460 136 I N 1.770 122.003 120.570 -0.560 0.000 2.436 136 I HA 0.370 4.538 4.170 -0.002 0.000 0.289 136 I C -1.212 174.449 176.117 -0.760 0.000 1.010 136 I CA -0.715 60.077 61.300 -0.847 0.000 1.098 136 I CB 2.071 39.274 38.000 -1.329 0.000 1.266 136 I HN 0.403 nan 8.210 nan 0.000 0.434 137 F N 7.607 127.185 119.950 -0.621 0.000 2.507 137 F HA 0.730 5.256 4.527 -0.002 0.000 0.325 137 F C -1.154 174.360 175.800 -0.477 0.000 1.116 137 F CA -0.732 56.984 58.000 -0.474 0.000 0.930 137 F CB 1.497 40.149 39.000 -0.581 0.000 1.146 137 F HN 0.054 nan 8.300 nan 0.000 0.447 138 V N 5.208 124.425 119.914 -1.160 0.000 2.531 138 V HA 0.303 4.422 4.120 -0.002 0.000 0.301 138 V C -1.184 174.192 176.094 -1.195 0.000 1.034 138 V CA -0.769 60.963 62.300 -0.947 0.000 0.865 138 V CB 1.639 33.142 31.823 -0.533 0.000 0.995 138 V HN 0.682 nan 8.190 nan 0.000 0.424 139 D N 2.643 122.528 120.400 -0.858 0.000 2.460 139 D HA 0.196 4.835 4.640 -0.002 0.000 0.232 139 D C 0.392 176.626 176.300 -0.109 0.000 1.079 139 D CA -0.403 53.322 54.000 -0.458 0.000 0.864 139 D CB 1.124 41.785 40.800 -0.231 0.000 1.048 139 D HN 0.521 nan 8.370 nan 0.000 0.523 140 Y N 3.779 123.986 120.300 -0.154 0.000 2.070 140 Y HA -0.231 4.318 4.550 -0.002 0.000 0.280 140 Y C 1.671 177.653 175.900 0.138 0.000 1.148 140 Y CA 1.973 60.084 58.100 0.019 0.000 1.125 140 Y CB 0.294 38.708 38.460 -0.078 0.000 0.975 140 Y HN 0.408 nan 8.280 nan 0.000 0.492 141 E N -0.105 120.258 120.200 0.271 0.000 2.110 141 E HA -0.159 4.190 4.350 -0.002 0.000 0.193 141 E C 2.191 178.807 176.600 0.026 0.000 0.988 141 E CA 1.332 57.836 56.400 0.173 0.000 0.804 141 E CB -0.449 29.328 29.700 0.128 0.000 0.745 141 E HN 0.534 nan 8.360 nan 0.000 0.458 142 A N -0.177 122.641 122.820 -0.004 0.000 2.067 142 A HA 0.238 4.557 4.320 -0.002 0.000 0.217 142 A C 1.665 179.155 177.584 -0.157 0.000 1.156 142 A CA 0.864 52.870 52.037 -0.052 0.000 0.683 142 A CB -0.546 18.445 19.000 -0.015 0.000 0.808 142 A HN 0.304 nan 8.150 nan 0.000 0.455 143 G N -1.055 107.594 108.800 -0.252 0.000 2.289 143 G HA2 -0.090 3.869 3.960 -0.002 0.000 0.280 143 G HA3 -0.090 3.869 3.960 -0.002 0.000 0.280 143 G C -0.205 174.427 174.900 -0.448 0.000 1.089 143 G CA 0.218 44.923 45.100 -0.659 0.000 0.939 143 G HN 0.948 nan 8.290 nan 0.000 0.499 144 V N -0.312 119.497 119.914 -0.176 0.000 2.540 144 V HA 0.710 4.829 4.120 -0.002 0.000 0.302 144 V C 0.136 176.187 176.094 -0.073 0.000 1.035 144 V CA -0.877 61.369 62.300 -0.091 0.000 0.873 144 V CB 2.243 34.050 31.823 -0.027 0.000 0.992 144 V HN 0.426 nan 8.190 nan 0.000 0.428 145 V N 3.432 123.347 119.914 0.001 0.000 2.483 145 V HA 0.599 4.718 4.120 -0.002 0.000 0.297 145 V C -0.151 175.957 176.094 0.023 0.000 1.027 145 V CA -0.213 62.059 62.300 -0.047 0.000 0.855 145 V CB 1.903 33.769 31.823 0.072 0.000 0.995 145 V HN 0.886 nan 8.190 nan 0.000 0.424 146 S N 4.099 119.688 115.700 -0.185 0.000 2.536 146 S HA 0.855 5.323 4.470 -0.002 0.000 0.298 146 S C -1.112 173.178 174.600 -0.517 0.000 1.083 146 S CA -0.405 57.688 58.200 -0.177 0.000 0.995 146 S CB 1.572 64.758 63.200 -0.023 0.000 1.058 146 S HN 0.451 nan 8.310 nan 0.000 0.488 147 F N 1.612 121.376 119.950 -0.311 0.000 2.520 147 F HA 0.599 5.125 4.527 -0.002 0.000 0.322 147 F C -0.773 174.746 175.800 -0.468 0.000 1.103 147 F CA -0.680 57.193 58.000 -0.213 0.000 0.926 147 F CB 1.228 40.231 39.000 0.006 0.000 1.154 147 F HN 0.463 nan 8.300 nan 0.000 0.453 148 Y N 0.760 121.205 120.300 0.242 0.000 2.499 148 Y HA 0.327 4.876 4.550 -0.002 0.000 0.347 148 Y C -0.112 175.904 175.900 0.194 0.000 0.987 148 Y CA -1.270 56.959 58.100 0.215 0.000 1.044 148 Y CB 1.560 40.176 38.460 0.259 0.000 1.245 148 Y HN 0.441 nan 8.280 nan 0.000 0.461 149 N N 2.988 121.869 118.700 0.302 0.000 2.602 149 N HA 0.185 4.924 4.740 -0.002 0.000 0.238 149 N C 0.548 176.175 175.510 0.195 0.000 1.084 149 N CA 0.296 53.462 53.050 0.193 0.000 0.952 149 N CB 0.205 38.763 38.487 0.117 0.000 1.244 149 N HN 0.810 nan 8.380 nan 0.000 0.512 150 I N 1.143 121.830 120.570 0.195 0.000 2.361 150 I HA -0.255 3.913 4.170 -0.002 0.000 0.251 150 I C 1.668 177.834 176.117 0.082 0.000 1.133 150 I CA 1.025 62.426 61.300 0.168 0.000 1.413 150 I CB -0.077 38.030 38.000 0.178 0.000 1.073 150 I HN 0.417 nan 8.210 nan 0.000 0.424 151 T N -0.918 113.673 114.554 0.063 0.000 2.867 151 T HA -0.163 4.186 4.350 -0.002 0.000 0.268 151 T C 0.878 175.550 174.700 -0.046 0.000 1.057 151 T CA 1.153 63.262 62.100 0.015 0.000 1.136 151 T CB -0.230 68.659 68.868 0.035 0.000 0.874 151 T HN 0.180 nan 8.240 nan 0.000 0.466 152 D N -0.082 120.313 120.400 -0.009 0.000 2.683 152 D HA 0.236 4.874 4.640 -0.002 0.000 0.309 152 D C -0.442 175.902 176.300 0.073 0.000 1.238 152 D CA -0.744 53.244 54.000 -0.020 0.000 0.936 152 D CB -0.738 40.113 40.800 0.086 0.000 1.001 152 D HN 0.366 nan 8.370 nan 0.000 0.505 153 H N 0.159 119.256 119.070 0.046 0.000 2.958 153 H HA -0.178 4.376 4.556 -0.002 0.000 0.274 153 H C 1.265 176.614 175.328 0.035 0.000 1.184 153 H CA 0.850 56.913 56.048 0.025 0.000 1.143 153 H CB -1.436 28.335 29.762 0.016 0.000 1.297 153 H HN 0.509 nan 8.280 nan 0.000 0.356 154 G N 0.289 109.180 108.800 0.150 0.000 2.249 154 G HA2 -0.335 3.624 3.960 -0.002 0.000 0.273 154 G HA3 -0.335 3.624 3.960 -0.002 0.000 0.273 154 G C 0.451 175.527 174.900 0.294 0.000 1.036 154 G CA 0.658 45.875 45.100 0.195 0.000 0.824 154 G HN 1.241 nan 8.290 nan 0.000 0.504 155 S N -1.086 114.768 115.700 0.257 0.000 2.568 155 S HA 0.480 4.948 4.470 -0.002 0.000 0.282 155 S C 0.508 175.280 174.600 0.286 0.000 1.338 155 S CA -0.411 57.928 58.200 0.232 0.000 1.045 155 S CB 2.061 65.359 63.200 0.163 0.000 0.873 155 S HN 1.400 nan 8.310 nan 0.000 0.516 156 L N 2.904 124.259 121.223 0.221 0.000 2.410 156 L HA 0.372 4.711 4.340 -0.002 0.000 0.273 156 L C 0.575 177.452 176.870 0.011 0.000 1.144 156 L CA 0.171 55.050 54.840 0.066 0.000 0.863 156 L CB -0.192 41.890 42.059 0.038 0.000 1.140 156 L HN 0.869 nan 8.230 nan 0.000 0.463 157 I N 4.529 125.079 120.570 -0.033 0.000 2.512 157 I HA 0.075 4.244 4.170 -0.002 0.000 0.247 157 I C -0.464 175.704 176.117 0.084 0.000 1.094 157 I CA 0.342 61.659 61.300 0.028 0.000 1.427 157 I CB 0.104 38.142 38.000 0.062 0.000 1.149 157 I HN 0.602 nan 8.210 nan 0.000 0.438 158 Y N -0.341 119.908 120.300 -0.084 0.000 2.573 158 Y HA 0.309 4.858 4.550 -0.002 0.000 0.328 158 Y C -1.264 174.635 175.900 -0.002 0.000 1.170 158 Y CA -0.994 57.048 58.100 -0.097 0.000 1.078 158 Y CB 1.675 40.017 38.460 -0.198 0.000 1.341 158 Y HN -0.274 nan 8.280 nan 0.000 0.459 159 T N 6.084 120.205 114.554 -0.722 0.000 2.812 159 T HA 0.487 4.836 4.350 -0.002 0.000 0.282 159 T C -1.162 173.155 174.700 -0.638 0.000 0.990 159 T CA -0.375 61.475 62.100 -0.417 0.000 0.960 159 T CB 0.252 68.966 68.868 -0.257 0.000 0.948 159 T HN 0.335 nan 8.240 nan 0.000 0.438 160 F N 2.980 122.898 119.950 -0.055 0.000 2.427 160 F HA 0.478 5.003 4.527 -0.002 0.000 0.352 160 F C 1.273 177.041 175.800 -0.053 0.000 1.100 160 F CA -0.329 57.717 58.000 0.076 0.000 1.191 160 F CB 0.966 40.161 39.000 0.326 0.000 1.128 160 F HN 0.534 nan 8.300 nan 0.000 0.533 161 S N 0.756 116.509 115.700 0.089 0.000 2.638 161 S HA 0.469 4.938 4.470 -0.002 0.000 0.302 161 S C -0.327 174.249 174.600 -0.038 0.000 1.096 161 S CA -0.918 57.271 58.200 -0.018 0.000 0.953 161 S CB 1.640 64.812 63.200 -0.046 0.000 1.107 161 S HN 0.740 nan 8.310 nan 0.000 0.503 162 E N -0.849 119.280 120.200 -0.118 0.000 2.440 162 E HA -0.192 4.157 4.350 -0.002 0.000 0.246 162 E C -0.564 175.913 176.600 -0.205 0.000 1.165 162 E CA 0.446 56.758 56.400 -0.145 0.000 0.726 162 E CB -2.351 27.310 29.700 -0.065 0.000 1.271 162 E HN 0.639 nan 8.360 nan 0.000 0.397 163 C N 0.272 119.318 119.300 -0.423 0.000 2.662 163 C HA 0.158 4.617 4.460 -0.002 0.000 0.420 163 C C 1.249 175.786 174.990 -0.755 0.000 1.314 163 C CA -0.605 58.019 59.018 -0.656 0.000 1.963 163 C CB 0.274 27.110 27.740 -1.507 0.000 2.686 163 C HN 0.218 nan 8.230 nan 0.000 0.609 164 V N 5.393 125.125 119.914 -0.304 0.000 2.270 164 V HA 0.144 4.263 4.120 -0.002 0.000 0.263 164 V C 0.421 176.503 176.094 -0.020 0.000 1.066 164 V CA 0.045 62.246 62.300 -0.164 0.000 0.857 164 V CB -0.247 31.596 31.823 0.033 0.000 1.099 164 V HN 0.786 nan 8.190 nan 0.000 0.476 165 F N 2.995 122.799 119.950 -0.243 0.000 2.206 165 F HA 0.137 4.663 4.527 -0.002 0.000 0.298 165 F C 2.085 177.895 175.800 0.017 0.000 1.090 165 F CA 0.478 58.321 58.000 -0.261 0.000 1.323 165 F CB -0.649 37.949 39.000 -0.670 0.000 1.028 165 F HN 0.618 nan 8.300 nan 0.000 0.492 166 A N 0.101 123.035 122.820 0.190 0.000 2.783 166 A HA 0.160 4.479 4.320 -0.002 0.000 0.292 166 A C 0.952 178.640 177.584 0.173 0.000 1.495 166 A CA 1.139 53.272 52.037 0.158 0.000 0.787 166 A CB -1.796 17.278 19.000 0.123 0.000 1.017 166 A HN 1.462 nan 8.150 nan 0.000 0.516 167 G N -3.016 105.934 108.800 0.250 0.000 2.315 167 G HA2 0.394 4.353 3.960 -0.002 0.000 0.296 167 G HA3 0.394 4.353 3.960 -0.002 0.000 0.296 167 G C -3.270 171.768 174.900 0.229 0.000 1.289 167 G CA -0.132 45.084 45.100 0.193 0.000 0.996 167 G HN 0.726 nan 8.290 nan 0.000 0.487 168 P HA 0.507 nan 4.420 nan 0.000 0.269 168 P C -0.132 177.210 177.300 0.070 0.000 1.209 168 P CA -0.129 63.001 63.100 0.051 0.000 0.776 168 P CB 0.570 32.249 31.700 -0.035 0.000 0.876 169 L N 3.334 124.593 121.223 0.061 0.000 2.334 169 L HA 0.571 4.910 4.340 -0.002 0.000 0.272 169 L C 0.613 177.440 176.870 -0.071 0.000 1.020 169 L CA -0.852 54.010 54.840 0.036 0.000 0.812 169 L CB 1.296 43.370 42.059 0.025 0.000 1.264 169 L HN 0.228 nan 8.230 nan 0.000 0.439 170 R N 1.654 122.149 120.500 -0.007 0.000 2.621 170 R HA 0.452 4.790 4.340 -0.002 0.000 0.292 170 R C -2.692 173.662 176.300 0.091 0.000 0.969 170 R CA -2.409 53.653 56.100 -0.064 0.000 0.887 170 R CB 1.662 31.971 30.300 0.015 0.000 1.180 170 R HN 0.216 nan 8.270 nan 0.000 0.450 171 P HA 0.057 nan 4.420 nan 0.000 0.266 171 P C -0.835 176.510 177.300 0.075 0.000 1.195 171 P CA 0.115 63.215 63.100 0.000 0.000 0.768 171 P CB 0.289 31.771 31.700 -0.363 0.000 0.838 172 F N 4.263 124.087 119.950 -0.209 0.000 2.540 172 F HA 0.676 5.202 4.527 -0.002 0.000 0.317 172 F C -1.587 173.939 175.800 -0.456 0.000 1.104 172 F CA -0.832 57.103 58.000 -0.107 0.000 0.913 172 F CB 1.005 40.099 39.000 0.156 0.000 1.170 172 F HN 0.132 nan 8.300 nan 0.000 0.450 173 F N 3.993 123.481 119.950 -0.770 0.000 2.569 173 F HA 0.373 4.899 4.527 -0.002 0.000 0.312 173 F C -0.748 174.571 175.800 -0.802 0.000 1.109 173 F CA -0.931 56.748 58.000 -0.534 0.000 0.919 173 F CB 1.849 40.723 39.000 -0.211 0.000 1.211 173 F HN 0.443 nan 8.300 nan 0.000 0.446 174 N N 1.495 120.024 118.700 -0.285 0.000 2.461 174 N HA 0.346 5.085 4.740 -0.002 0.000 0.284 174 N C -0.017 175.494 175.510 0.001 0.000 1.049 174 N CA -0.465 52.463 53.050 -0.203 0.000 0.889 174 N CB 1.978 40.342 38.487 -0.206 0.000 1.365 174 N HN 0.360 nan 8.380 nan 0.000 0.499 175 V N 1.817 121.710 119.914 -0.036 0.000 2.970 175 V HA 0.236 4.355 4.120 -0.002 0.000 0.260 175 V C 1.313 177.414 176.094 0.010 0.000 1.100 175 V CA 1.007 63.321 62.300 0.023 0.000 1.122 175 V CB -1.619 30.194 31.823 -0.018 0.000 0.721 175 V HN 0.959 nan 8.190 nan 0.000 0.483 176 G N -0.398 108.331 108.800 -0.119 0.000 2.733 176 G HA2 -0.172 3.787 3.960 -0.002 0.000 0.686 176 G HA3 -0.172 3.787 3.960 -0.002 0.000 0.686 176 G C -0.581 174.162 174.900 -0.261 0.000 1.373 176 G CA -0.595 44.411 45.100 -0.155 0.000 0.838 176 G HN 0.097 nan 8.290 nan 0.000 0.588 177 F N 0.168 120.064 119.950 -0.090 0.000 2.234 177 F HA 0.615 5.141 4.527 -0.001 0.000 0.292 177 F C 1.373 177.006 175.800 -0.279 0.000 1.187 177 F CA 0.002 57.831 58.000 -0.285 0.000 1.128 177 F CB 0.783 39.431 39.000 -0.587 0.000 1.507 177 F HN 0.538 nan 8.300 nan 0.000 0.512 178 N N -1.150 117.436 118.700 -0.189 0.000 2.636 178 N HA 0.097 4.836 4.740 -0.002 0.000 0.287 178 N C -0.005 175.440 175.510 -0.108 0.000 1.817 178 N CA -0.092 52.891 53.050 -0.111 0.000 0.842 178 N CB -0.439 38.034 38.487 -0.023 0.000 1.353 178 N HN 0.342 nan 8.380 nan 0.000 0.500 179 Y N -0.304 120.033 120.300 0.063 0.000 2.333 179 Y HA -0.087 4.463 4.550 -0.001 0.000 0.290 179 Y C 2.470 178.367 175.900 -0.005 0.000 1.144 179 Y CA 1.398 59.504 58.100 0.009 0.000 1.228 179 Y CB -0.328 38.125 38.460 -0.012 0.000 0.985 179 Y HN 0.389 nan 8.280 nan 0.000 0.542 180 S N -1.705 114.059 115.700 0.107 0.000 2.528 180 S HA 0.291 4.760 4.470 -0.002 0.000 0.219 180 S C 1.963 176.582 174.600 0.032 0.000 0.985 180 S CA 0.468 58.696 58.200 0.046 0.000 0.914 180 S CB -0.129 63.070 63.200 -0.002 0.000 0.776 180 S HN 0.591 nan 8.310 nan 0.000 0.526 181 G N 0.409 109.229 108.800 0.034 0.000 2.176 181 G HA2 -0.176 3.783 3.960 -0.002 0.000 0.253 181 G HA3 -0.176 3.783 3.960 -0.002 0.000 0.253 181 G C 0.722 175.634 174.900 0.022 0.000 0.979 181 G CA 0.003 45.120 45.100 0.029 0.000 0.641 181 G HN 1.206 nan 8.290 nan 0.000 0.530 182 G N -0.393 108.415 108.800 0.012 0.000 3.434 182 G HA2 0.402 4.361 3.960 -0.002 0.000 0.258 182 G HA3 0.402 4.361 3.960 -0.002 0.000 0.258 182 G C 0.458 175.370 174.900 0.019 0.000 1.128 182 G CA 0.765 45.872 45.100 0.011 0.000 0.792 182 G HN 0.483 nan 8.290 nan 0.000 0.539 183 N N 0.192 118.906 118.700 0.023 0.000 2.497 183 N HA 0.322 5.061 4.740 -0.002 0.000 0.284 183 N C 1.569 177.106 175.510 0.045 0.000 1.459 183 N CA 0.276 53.350 53.050 0.040 0.000 0.899 183 N CB 0.487 38.994 38.487 0.033 0.000 1.316 183 N HN 0.030 nan 8.380 nan 0.000 0.500 184 A N -0.340 122.505 122.820 0.042 0.000 2.067 184 A HA 0.425 4.744 4.320 -0.002 0.000 0.217 184 A C 1.241 178.851 177.584 0.044 0.000 1.156 184 A CA 0.551 52.613 52.037 0.041 0.000 0.683 184 A CB -0.372 18.651 19.000 0.038 0.000 0.808 184 A HN 0.408 nan 8.150 nan 0.000 0.455 185 A N 1.169 124.021 122.820 0.052 0.000 2.483 185 A HA 0.479 4.797 4.320 -0.002 0.000 0.238 185 A C -2.063 175.548 177.584 0.046 0.000 1.070 185 A CA -0.815 51.252 52.037 0.051 0.000 0.770 185 A CB -0.182 18.856 19.000 0.063 0.000 1.008 185 A HN 0.340 nan 8.150 nan 0.000 0.497 186 P HA 0.388 nan 4.420 nan 0.000 0.278 186 P C -0.829 176.473 177.300 0.003 0.000 1.258 186 P CA -0.402 62.703 63.100 0.010 0.000 0.811 186 P CB 0.711 32.407 31.700 -0.006 0.000 1.063 187 L N 1.414 122.627 121.223 -0.018 0.000 2.305 187 L HA 0.367 4.706 4.340 -0.002 0.000 0.281 187 L C 0.816 177.642 176.870 -0.072 0.000 1.085 187 L CA -0.217 54.600 54.840 -0.037 0.000 0.813 187 L CB 0.403 42.451 42.059 -0.019 0.000 1.157 187 L HN 0.267 nan 8.230 nan 0.000 0.436 188 K N 4.327 124.696 120.400 -0.052 0.000 2.324 188 K HA 0.554 4.873 4.320 -0.002 0.000 0.253 188 K C -1.218 175.363 176.600 -0.032 0.000 0.932 188 K CA -0.748 55.506 56.287 -0.055 0.000 0.799 188 K CB 2.466 34.952 32.500 -0.023 0.000 1.154 188 K HN 0.371 nan 8.250 nan 0.000 0.425 189 L N 2.913 124.101 121.223 -0.059 0.000 2.315 189 L HA 0.201 4.540 4.340 -0.002 0.000 0.283 189 L C -0.220 176.657 176.870 0.013 0.000 1.089 189 L CA -0.738 54.099 54.840 -0.005 0.000 0.833 189 L CB 0.517 42.529 42.059 -0.079 0.000 1.170 189 L HN 0.688 nan 8.230 nan 0.000 0.442 190 C N 4.838 124.173 119.300 0.057 0.000 2.653 190 C HA 0.083 4.542 4.460 -0.002 0.000 0.421 190 C C -0.642 174.396 174.990 0.081 0.000 1.334 190 C CA -0.880 58.178 59.018 0.067 0.000 1.885 190 C CB -0.316 27.477 27.740 0.088 0.000 2.645 190 C HN 0.671 nan 8.230 nan 0.000 0.601 191 P HA 0.020 nan 4.420 nan 0.000 0.247 191 P C 0.211 177.595 177.300 0.140 0.000 1.215 191 P CA 0.582 63.744 63.100 0.104 0.000 0.752 191 P CB -0.294 31.456 31.700 0.082 0.000 0.927 192 L N 0.000 121.319 121.223 0.161 0.000 2.949 192 L HA 0.000 4.339 4.340 -0.002 0.000 0.249 192 L CA 0.000 54.949 54.840 0.181 0.000 0.813 192 L CB 0.000 42.183 42.059 0.206 0.000 0.961 192 L HN 0.000 nan 8.230 nan 0.000 0.502