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 1w72_1_M DATA FIRST_RESID 1 DATA SEQUENCE SYVLTQPPSX VSVAPGQTAR ITcGGNNIGS RSVHWYQQKP GQAPVLVVYD DATA SEQUENCE DSDRPSGIPE RFSGSNSGNM ATLTISRVEA GDEADYYcQV WDSRHWVFGG DATA SEQUENCE GTDLTLGQPK AAPSVTLFPP SSEELQANKA TLVcLISDFY PGAVTVAWKA DATA SEQUENCE DGSPVKAGVE TTKPSKQSXN NKYAASSYLS LTPEQWKSHR SYScQVTHEG DATA SEQUENCE XXSTVEKTVA P 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 S HA 0.000 nan 4.470 nan 0.000 0.327 1 S C 0.000 174.582 174.600 -0.030 0.000 1.055 1 S CA 0.000 58.173 58.200 -0.046 0.000 1.107 1 S CB 0.000 63.173 63.200 -0.044 0.000 0.593 2 Y N 2.444 122.678 120.300 -0.111 0.000 2.436 2 Y HA 0.560 5.110 4.550 0.000 0.000 0.343 2 Y C -0.309 175.549 175.900 -0.069 0.000 1.008 2 Y CA -0.021 58.022 58.100 -0.094 0.000 1.241 2 Y CB 0.506 38.890 38.460 -0.126 0.000 1.153 2 Y HN 0.234 nan 8.280 nan 0.000 0.521 3 V N 7.875 127.441 119.914 -0.579 0.000 2.604 3 V HA 0.398 4.518 4.120 0.000 0.000 0.305 3 V C -0.512 175.349 176.094 -0.388 0.000 1.043 3 V CA -1.116 60.990 62.300 -0.324 0.000 0.888 3 V CB 1.892 33.597 31.823 -0.196 0.000 0.995 3 V HN 0.620 nan 8.190 nan 0.000 0.429 4 L N 3.422 124.565 121.223 -0.134 0.000 2.322 4 L HA 0.616 4.956 4.340 0.000 0.000 0.281 4 L C -0.121 176.750 176.870 0.001 0.000 1.014 4 L CA -0.205 54.606 54.840 -0.048 0.000 0.815 4 L CB 2.218 44.311 42.059 0.057 0.000 1.247 4 L HN 0.615 nan 8.230 nan 0.000 0.421 5 T N 2.845 117.403 114.554 0.006 0.000 2.770 5 T HA 0.444 4.794 4.350 0.000 0.000 0.283 5 T C -0.510 174.234 174.700 0.072 0.000 0.988 5 T CA -0.578 61.541 62.100 0.032 0.000 0.957 5 T CB 1.422 70.296 68.868 0.010 0.000 0.930 5 T HN 0.476 nan 8.240 nan 0.000 0.443 6 Q N 2.989 122.842 119.800 0.088 0.000 2.377 6 Q HA 0.457 4.797 4.340 0.000 0.000 0.271 6 Q C -2.487 173.565 176.000 0.086 0.000 1.077 6 Q CA -2.370 53.503 55.803 0.117 0.000 0.820 6 Q CB 2.100 30.925 28.738 0.145 0.000 1.347 6 Q HN 0.393 nan 8.270 nan 0.000 0.444 7 P HA 0.110 nan 4.420 nan 0.000 0.275 7 P C -2.363 174.971 177.300 0.056 0.000 1.227 7 P CA -1.301 61.835 63.100 0.060 0.000 0.781 7 P CB 0.817 32.549 31.700 0.053 0.000 0.906 8 P HA -0.088 nan 4.420 nan 0.000 0.216 8 P C 0.711 178.036 177.300 0.040 0.000 1.150 8 P CA 1.483 64.607 63.100 0.039 0.000 0.837 8 P CB 0.269 31.991 31.700 0.036 0.000 0.786 12 S N 3.329 119.040 115.700 0.018 0.000 2.433 12 S HA 0.876 5.346 4.470 0.000 0.000 0.310 12 S C -1.023 173.583 174.600 0.009 0.000 1.097 12 S CA -0.355 57.860 58.200 0.024 0.000 1.103 12 S CB 1.505 64.719 63.200 0.025 0.000 0.992 12 S HN 1.129 nan 8.310 nan 0.000 0.469 13 V N 3.717 123.639 119.914 0.013 0.000 3.078 13 V HA 0.927 5.047 4.120 0.000 0.000 0.311 13 V C -0.416 175.683 176.094 0.008 0.000 1.138 13 V CA -0.436 61.861 62.300 -0.005 0.000 1.007 13 V CB 2.132 33.935 31.823 -0.032 0.000 1.045 13 V HN 1.192 nan 8.190 nan 0.000 0.432 14 A N 5.299 128.117 122.820 -0.003 0.000 2.320 14 A HA 0.958 5.278 4.320 0.000 0.000 0.334 14 A C -2.811 174.767 177.584 -0.010 0.000 1.147 14 A CA -1.952 50.088 52.037 0.004 0.000 0.820 14 A CB 1.182 20.184 19.000 0.003 0.000 1.218 14 A HN 0.663 nan 8.150 nan 0.000 0.482 15 P HA 0.195 nan 4.420 nan 0.000 0.265 15 P C 1.104 178.389 177.300 -0.025 0.000 1.187 15 P CA 2.061 65.151 63.100 -0.017 0.000 0.766 15 P CB 0.520 32.212 31.700 -0.013 0.000 0.820 16 G N 0.893 109.671 108.800 -0.036 0.000 2.212 16 G HA2 -0.266 3.694 3.960 0.000 0.000 0.266 16 G HA3 -0.266 3.694 3.960 0.000 0.000 0.266 16 G C 0.218 175.088 174.900 -0.050 0.000 0.978 16 G CA 0.619 45.695 45.100 -0.041 0.000 0.632 16 G HN 0.802 nan 8.290 nan 0.000 0.537 17 Q N 0.213 119.981 119.800 -0.053 0.000 2.180 17 Q HA 0.659 4.999 4.340 0.000 0.000 0.241 17 Q C 0.070 176.018 176.000 -0.087 0.000 0.970 17 Q CA -0.064 55.704 55.803 -0.059 0.000 0.919 17 Q CB 1.050 29.761 28.738 -0.045 0.000 1.222 17 Q HN 0.607 nan 8.270 nan 0.000 0.482 18 T N -1.505 112.993 114.554 -0.093 0.000 2.749 18 T HA 0.707 5.057 4.350 0.000 0.000 0.287 18 T C -0.314 174.305 174.700 -0.135 0.000 0.970 18 T CA -0.606 61.417 62.100 -0.128 0.000 0.980 18 T CB 1.148 69.945 68.868 -0.119 0.000 0.924 18 T HN 0.713 nan 8.240 nan 0.000 0.456 19 A N 4.157 126.869 122.820 -0.180 0.000 2.303 19 A HA 0.762 5.082 4.320 0.000 0.000 0.317 19 A C 0.216 177.670 177.584 -0.217 0.000 1.149 19 A CA -1.035 50.893 52.037 -0.182 0.000 0.822 19 A CB 0.668 19.544 19.000 -0.207 0.000 1.131 19 A HN 0.905 nan 8.150 nan 0.000 0.493 20 R N 1.334 121.729 120.500 -0.175 0.000 2.476 20 R HA 0.535 4.876 4.340 0.000 0.000 0.305 20 R C -1.408 174.798 176.300 -0.157 0.000 0.965 20 R CA -0.225 55.769 56.100 -0.177 0.000 0.867 20 R CB 1.719 31.950 30.300 -0.114 0.000 1.176 20 R HN 0.694 nan 8.270 nan 0.000 0.447 21 I N 2.934 123.371 120.570 -0.221 0.000 2.362 21 I HA 0.236 4.406 4.170 0.000 0.000 0.289 21 I C 0.567 176.687 176.117 0.005 0.000 0.994 21 I CA -0.633 60.597 61.300 -0.117 0.000 1.158 21 I CB 1.995 39.883 38.000 -0.187 0.000 1.315 21 I HN 0.615 nan 8.210 nan 0.000 0.451 22 T N 1.917 116.550 114.554 0.132 0.000 2.918 22 T HA 0.425 4.775 4.350 0.000 0.000 0.283 22 T C -0.438 174.473 174.700 0.352 0.000 1.001 22 T CA -0.698 61.532 62.100 0.216 0.000 1.041 22 T CB 1.810 70.750 68.868 0.120 0.000 1.028 22 T HN 0.686 nan 8.240 nan 0.000 0.511 23 c N 2.792 121.595 118.600 0.339 0.000 2.789 23 c HA 0.752 5.322 4.570 0.000 0.000 0.324 23 c C 0.642 174.814 174.090 0.137 0.000 1.042 23 c CA -0.290 56.176 56.329 0.228 0.000 1.396 23 c CB -0.660 41.935 42.510 0.142 0.000 1.870 23 c HN 1.252 nan 8.230 nan 0.000 0.470 24 G N 2.888 111.741 108.800 0.089 0.000 2.420 24 G HA2 0.702 4.662 3.960 0.000 0.000 0.284 24 G HA3 0.702 4.662 3.960 0.000 0.000 0.284 24 G C 0.000 174.907 174.900 0.012 0.000 1.177 24 G CA 0.242 45.373 45.100 0.052 0.000 0.841 24 G HN 1.535 nan 8.290 nan 0.000 0.527 25 G N 0.658 109.464 108.800 0.009 0.000 2.691 25 G HA2 0.363 4.323 3.960 0.000 0.000 0.298 25 G HA3 0.363 4.323 3.960 0.000 0.000 0.298 25 G C -0.957 173.954 174.900 0.020 0.000 1.471 25 G CA -0.999 44.075 45.100 -0.044 0.000 0.912 25 G HN 0.531 nan 8.290 nan 0.000 0.553 26 N N 2.050 120.729 118.700 -0.036 0.000 2.440 26 N HA 0.056 4.796 4.740 0.000 0.000 0.265 26 N C 0.583 176.195 175.510 0.169 0.000 1.239 26 N CA 0.180 53.266 53.050 0.060 0.000 0.909 26 N CB 0.375 38.891 38.487 0.048 0.000 1.066 26 N HN 0.572 nan 8.380 nan 0.000 0.474 27 N N 1.003 119.766 118.700 0.105 0.000 2.710 27 N HA -0.253 4.487 4.740 0.000 0.000 0.249 27 N C 1.022 176.598 175.510 0.109 0.000 1.059 27 N CA 0.269 53.373 53.050 0.091 0.000 0.720 27 N CB -1.073 37.456 38.487 0.070 0.000 0.983 27 N HN 0.674 nan 8.380 nan 0.000 0.544 28 I N -0.163 120.490 120.570 0.139 0.000 2.423 28 I HA -0.202 3.968 4.170 0.000 0.000 0.254 28 I C 2.180 178.347 176.117 0.083 0.000 1.151 28 I CA 1.790 63.175 61.300 0.141 0.000 1.421 28 I CB -0.268 37.818 38.000 0.142 0.000 1.079 28 I HN 0.355 nan 8.210 nan 0.000 0.431 29 G N 0.003 108.845 108.800 0.069 0.000 2.485 29 G HA2 -0.324 3.636 3.960 0.000 0.000 0.221 29 G HA3 -0.324 3.636 3.960 0.000 0.000 0.221 29 G C 1.616 176.538 174.900 0.037 0.000 1.115 29 G CA 0.999 46.130 45.100 0.052 0.000 0.751 29 G HN 0.583 nan 8.290 nan 0.000 0.567 30 S N -0.861 114.856 115.700 0.028 0.000 2.558 30 S HA 0.296 4.767 4.470 0.000 0.000 0.217 30 S C 1.111 175.711 174.600 -0.001 0.000 0.975 30 S CA -0.357 57.849 58.200 0.010 0.000 0.912 30 S CB 0.307 63.506 63.200 -0.001 0.000 0.776 30 S HN 0.380 nan 8.310 nan 0.000 0.526 31 R N 0.558 121.059 120.500 0.002 0.000 2.782 31 R HA 0.597 4.937 4.340 0.000 0.000 0.258 31 R C -0.738 175.587 176.300 0.041 0.000 1.055 31 R CA -0.517 55.579 56.100 -0.006 0.000 1.065 31 R CB 1.206 31.469 30.300 -0.062 0.000 1.172 31 R HN 0.147 nan 8.270 nan 0.000 0.510 32 S N 0.786 116.534 115.700 0.081 0.000 2.420 32 S HA 0.280 4.750 4.470 0.000 0.000 0.313 32 S C -0.522 174.164 174.600 0.143 0.000 1.079 32 S CA -0.649 57.616 58.200 0.109 0.000 1.104 32 S CB 0.585 63.890 63.200 0.175 0.000 0.969 32 S HN 0.282 nan 8.310 nan 0.000 0.471 33 V N 6.297 126.232 119.914 0.035 0.000 2.498 33 V HA 0.395 4.515 4.120 0.000 0.000 0.279 33 V C -0.408 175.598 176.094 -0.147 0.000 1.048 33 V CA -0.430 61.875 62.300 0.009 0.000 0.967 33 V CB 0.818 32.644 31.823 0.004 0.000 0.988 33 V HN 0.853 nan 8.190 nan 0.000 0.473 34 H N 2.253 121.308 119.070 -0.024 0.000 2.572 34 H HA 0.575 5.131 4.556 0.000 0.000 0.359 34 H C -1.286 173.892 175.328 -0.250 0.000 1.134 34 H CA -0.465 55.556 56.048 -0.046 0.000 1.187 34 H CB 1.337 31.114 29.762 0.025 0.000 1.597 34 H HN 0.652 nan 8.280 nan 0.000 0.524 35 W N 2.348 123.601 121.300 -0.079 0.000 2.702 35 W HA 0.484 5.144 4.660 0.000 0.000 0.331 35 W C -1.230 175.155 176.519 -0.223 0.000 1.049 35 W CA -0.594 56.762 57.345 0.019 0.000 1.230 35 W CB 1.186 30.726 29.460 0.133 0.000 1.408 35 W HN 0.474 nan 8.180 nan 0.000 0.492 36 Y N 1.354 121.997 120.300 0.571 0.000 2.446 36 Y HA 0.387 4.937 4.550 0.000 0.000 0.345 36 Y C -0.075 176.013 175.900 0.313 0.000 0.984 36 Y CA -1.330 57.000 58.100 0.384 0.000 1.058 36 Y CB 2.139 40.795 38.460 0.326 0.000 1.220 36 Y HN 0.292 nan 8.280 nan 0.000 0.455 37 Q N 3.011 122.957 119.800 0.243 0.000 2.331 37 Q HA 0.371 4.711 4.340 0.000 0.000 0.267 37 Q C -1.520 174.449 176.000 -0.051 0.000 1.006 37 Q CA -0.827 54.898 55.803 -0.131 0.000 0.818 37 Q CB 1.742 30.394 28.738 -0.144 0.000 1.276 37 Q HN 0.820 nan 8.270 nan 0.000 0.450 38 Q N 4.051 123.792 119.800 -0.099 0.000 2.347 38 Q HA 0.324 4.664 4.340 0.000 0.000 0.265 38 Q C -1.310 174.661 176.000 -0.049 0.000 1.024 38 Q CA -0.450 55.347 55.803 -0.011 0.000 0.731 38 Q CB 1.238 30.035 28.738 0.097 0.000 1.245 38 Q HN 0.519 nan 8.270 nan 0.000 0.472 39 K N 3.393 123.767 120.400 -0.045 0.000 2.126 39 K HA 0.415 4.736 4.320 0.000 0.000 0.257 39 K C -2.311 174.273 176.600 -0.026 0.000 1.007 39 K CA -1.747 54.519 56.287 -0.035 0.000 0.928 39 K CB 0.533 33.017 32.500 -0.027 0.000 1.013 39 K HN 0.440 nan 8.250 nan 0.000 0.473 40 P HA -0.023 nan 4.420 nan 0.000 0.271 40 P C 0.513 177.792 177.300 -0.036 0.000 1.216 40 P CA 0.438 63.519 63.100 -0.033 0.000 0.771 40 P CB 0.825 32.493 31.700 -0.053 0.000 0.864 41 G N 2.000 110.783 108.800 -0.028 0.000 2.253 41 G HA2 -0.229 3.731 3.960 0.000 0.000 0.251 41 G HA3 -0.229 3.731 3.960 0.000 0.000 0.251 41 G C 0.098 174.981 174.900 -0.027 0.000 0.998 41 G CA -0.024 45.060 45.100 -0.027 0.000 0.621 41 G HN 0.623 nan 8.290 nan 0.000 0.524 42 Q N 0.067 119.851 119.800 -0.027 0.000 2.306 42 Q HA 0.751 5.091 4.340 0.000 0.000 0.269 42 Q C 0.350 176.331 176.000 -0.032 0.000 1.053 42 Q CA -0.355 55.431 55.803 -0.027 0.000 0.879 42 Q CB 1.848 30.572 28.738 -0.024 0.000 1.344 42 Q HN 0.689 nan 8.270 nan 0.000 0.464 43 A N 1.459 124.258 122.820 -0.035 0.000 2.332 43 A HA 0.509 4.829 4.320 0.000 0.000 0.258 43 A C -2.238 175.329 177.584 -0.030 0.000 1.087 43 A CA -1.109 50.900 52.037 -0.046 0.000 0.802 43 A CB -0.435 18.537 19.000 -0.048 0.000 1.042 43 A HN 0.397 nan 8.150 nan 0.000 0.489 44 P HA 0.355 nan 4.420 nan 0.000 0.270 44 P C -0.989 176.358 177.300 0.078 0.000 1.223 44 P CA -0.113 63.000 63.100 0.022 0.000 0.785 44 P CB 0.568 32.242 31.700 -0.043 0.000 0.923 45 V N 2.296 122.299 119.914 0.147 0.000 2.638 45 V HA 0.220 4.340 4.120 0.000 0.000 0.306 45 V C -0.220 175.999 176.094 0.210 0.000 1.052 45 V CA -0.918 61.461 62.300 0.130 0.000 0.885 45 V CB 1.876 33.719 31.823 0.034 0.000 0.999 45 V HN 0.380 nan 8.190 nan 0.000 0.424 46 L N 6.230 127.564 121.223 0.186 0.000 2.418 46 L HA 0.314 4.654 4.340 0.000 0.000 0.274 46 L C 0.880 177.753 176.870 0.005 0.000 1.135 46 L CA 0.734 55.606 54.840 0.052 0.000 0.870 46 L CB 1.276 43.380 42.059 0.075 0.000 1.154 46 L HN 0.637 nan 8.230 nan 0.000 0.462 47 V N 3.157 123.068 119.914 -0.005 0.000 3.379 47 V HA 0.402 4.522 4.120 0.000 0.000 0.249 47 V C 0.338 176.462 176.094 0.049 0.000 1.184 47 V CA 0.271 62.540 62.300 -0.052 0.000 1.106 47 V CB 0.384 32.095 31.823 -0.186 0.000 0.826 47 V HN 0.418 nan 8.190 nan 0.000 0.465 48 V N 2.041 122.035 119.914 0.134 0.000 2.733 48 V HA 0.602 4.722 4.120 0.000 0.000 0.306 48 V C -1.009 175.179 176.094 0.156 0.000 1.084 48 V CA -0.721 61.667 62.300 0.146 0.000 0.905 48 V CB 1.787 33.734 31.823 0.206 0.000 1.010 48 V HN 0.599 nan 8.190 nan 0.000 0.424 49 Y N 0.697 120.980 120.300 -0.028 0.000 2.570 49 Y HA 0.803 5.353 4.550 0.000 0.000 0.345 49 Y C 0.106 175.844 175.900 -0.269 0.000 1.014 49 Y CA -1.248 56.718 58.100 -0.225 0.000 1.063 49 Y CB 1.348 39.837 38.460 0.048 0.000 1.272 49 Y HN 0.615 nan 8.280 nan 0.000 0.477 50 D N 2.605 122.739 120.400 -0.443 0.000 2.737 50 D HA -0.225 4.415 4.640 0.000 0.000 0.238 50 D C 0.103 176.304 176.300 -0.166 0.000 1.157 50 D CA 1.895 55.771 54.000 -0.206 0.000 0.694 50 D CB -0.955 39.827 40.800 -0.031 0.000 1.021 50 D HN 0.845 nan 8.370 nan 0.000 0.420 51 D N -1.518 118.812 120.400 -0.116 0.000 3.587 51 D HA -0.254 4.387 4.640 0.000 0.000 0.199 51 D C 0.997 177.311 176.300 0.022 0.000 1.393 51 D CA 2.579 56.585 54.000 0.009 0.000 2.278 51 D CB -1.679 39.128 40.800 0.011 0.000 1.271 51 D HN 0.636 nan 8.370 nan 0.000 0.427 52 S N -0.720 114.932 115.700 -0.080 0.000 2.993 52 S HA 0.254 4.724 4.470 0.000 0.000 0.257 52 S C -0.305 174.189 174.600 -0.177 0.000 0.997 52 S CA -0.526 57.623 58.200 -0.085 0.000 1.191 52 S CB 1.415 64.582 63.200 -0.055 0.000 1.143 52 S HN 0.079 nan 8.310 nan 0.000 0.655 53 D N 2.232 122.405 120.400 -0.378 0.000 2.294 53 D HA 0.480 5.120 4.640 0.000 0.000 0.250 53 D C -0.100 175.918 176.300 -0.470 0.000 1.058 53 D CA -0.175 53.483 54.000 -0.571 0.000 0.950 53 D CB 0.919 41.021 40.800 -1.163 0.000 1.158 53 D HN 0.212 nan 8.370 nan 0.000 0.453 54 R N 1.139 121.524 120.500 -0.191 0.000 2.534 54 R HA 0.429 4.769 4.340 0.000 0.000 0.301 54 R C -2.308 174.143 176.300 0.252 0.000 0.961 54 R CA -1.562 54.569 56.100 0.052 0.000 0.871 54 R CB 1.865 32.191 30.300 0.044 0.000 1.170 54 R HN 0.193 nan 8.270 nan 0.000 0.446 55 P HA -0.004 nan 4.420 nan 0.000 0.272 55 P C -0.410 176.954 177.300 0.106 0.000 1.240 55 P CA -0.368 62.857 63.100 0.209 0.000 0.791 55 P CB 0.674 32.440 31.700 0.110 0.000 0.978 56 S N 0.154 115.897 115.700 0.071 0.000 2.549 56 S HA 0.346 4.816 4.470 0.000 0.000 0.286 56 S C 1.434 176.048 174.600 0.024 0.000 1.314 56 S CA 1.031 59.258 58.200 0.044 0.000 1.062 56 S CB -1.160 62.058 63.200 0.030 0.000 0.865 56 S HN 0.869 nan 8.310 nan 0.000 0.498 57 G N 3.606 112.419 108.800 0.021 0.000 2.199 57 G HA2 -0.193 3.767 3.960 0.000 0.000 0.254 57 G HA3 -0.193 3.767 3.960 0.000 0.000 0.254 57 G C 0.114 175.013 174.900 -0.002 0.000 0.982 57 G CA 0.130 45.236 45.100 0.010 0.000 0.632 57 G HN 0.653 nan 8.290 nan 0.000 0.529 58 I N 2.399 122.965 120.570 -0.006 0.000 2.342 58 I HA 0.317 4.487 4.170 0.000 0.000 0.291 58 I C -1.714 174.424 176.117 0.035 0.000 1.010 58 I CA -2.621 58.648 61.300 -0.051 0.000 1.308 58 I CB 0.631 38.573 38.000 -0.096 0.000 1.400 58 I HN -0.115 nan 8.210 nan 0.000 0.488 59 P HA 0.098 nan 4.420 nan 0.000 0.269 59 P C 0.426 177.860 177.300 0.223 0.000 1.209 59 P CA -0.130 63.077 63.100 0.179 0.000 0.776 59 P CB 0.615 32.467 31.700 0.252 0.000 0.876 60 E N 1.043 121.320 120.200 0.128 0.000 2.516 60 E HA -0.098 4.252 4.350 0.000 0.000 0.199 60 E C 1.377 178.014 176.600 0.062 0.000 1.069 60 E CA 0.275 56.729 56.400 0.090 0.000 0.876 60 E CB -0.111 29.615 29.700 0.043 0.000 0.843 60 E HN 0.375 nan 8.360 nan 0.000 0.530 61 R N 0.062 120.602 120.500 0.066 0.000 2.189 61 R HA -0.020 4.320 4.340 0.000 0.000 0.223 61 R C 0.209 176.372 176.300 -0.228 0.000 1.092 61 R CA 0.519 56.560 56.100 -0.098 0.000 0.989 61 R CB -0.012 30.184 30.300 -0.174 0.000 0.876 61 R HN 0.038 nan 8.270 nan 0.000 0.457 62 F N 0.501 120.416 119.950 -0.059 0.000 2.424 62 F HA 0.179 4.706 4.527 0.000 0.000 0.356 62 F C 0.558 176.297 175.800 -0.100 0.000 1.110 62 F CA -0.111 57.836 58.000 -0.089 0.000 1.161 62 F CB 1.416 40.390 39.000 -0.044 0.000 1.115 62 F HN -0.201 nan 8.300 nan 0.000 0.507 63 S N 2.355 118.032 115.700 -0.038 0.000 2.549 63 S HA 0.894 5.364 4.470 0.000 0.000 0.280 63 S C -0.508 174.019 174.600 -0.122 0.000 1.109 63 S CA -0.494 57.667 58.200 -0.066 0.000 0.905 63 S CB 1.627 64.773 63.200 -0.090 0.000 1.081 63 S HN 0.871 nan 8.310 nan 0.000 0.477 64 G N 1.199 109.954 108.800 -0.076 0.000 2.563 64 G HA2 0.708 4.668 3.960 0.000 0.000 0.302 64 G HA3 0.708 4.668 3.960 0.000 0.000 0.302 64 G C -1.054 173.847 174.900 0.002 0.000 1.301 64 G CA -0.481 44.588 45.100 -0.051 0.000 0.965 64 G HN 1.302 nan 8.290 nan 0.000 0.480 65 S N -0.292 115.440 115.700 0.052 0.000 2.556 65 S HA 0.784 5.254 4.470 0.000 0.000 0.271 65 S C -1.336 173.333 174.600 0.114 0.000 1.135 65 S CA -1.011 57.223 58.200 0.057 0.000 0.858 65 S CB 2.474 65.689 63.200 0.025 0.000 1.114 65 S HN 0.922 nan 8.310 nan 0.000 0.468 66 N N 0.143 118.895 118.700 0.088 0.000 2.493 66 N HA 0.646 5.386 4.740 0.000 0.000 0.279 66 N C -1.591 173.958 175.510 0.066 0.000 1.082 66 N CA 0.228 53.337 53.050 0.099 0.000 0.963 66 N CB 2.054 40.604 38.487 0.105 0.000 1.627 66 N HN 1.208 nan 8.380 nan 0.000 0.499 67 S N 1.509 117.248 115.700 0.064 0.000 2.578 67 S HA 0.731 5.201 4.470 0.000 0.000 0.272 67 S C 0.633 175.263 174.600 0.049 0.000 1.145 67 S CA -0.018 58.211 58.200 0.048 0.000 0.835 67 S CB 0.772 63.993 63.200 0.036 0.000 1.104 67 S HN 1.441 nan 8.310 nan 0.000 0.458 68 G N 2.695 111.520 108.800 0.042 0.000 2.660 68 G HA2 -0.331 3.629 3.960 0.000 0.000 0.321 68 G HA3 -0.331 3.629 3.960 0.000 0.000 0.321 68 G C 0.191 175.122 174.900 0.051 0.000 1.246 68 G CA 0.686 45.810 45.100 0.040 0.000 1.000 68 G HN 1.095 nan 8.290 nan 0.000 0.550 69 N N 0.450 119.179 118.700 0.048 0.000 2.238 69 N HA 0.387 5.127 4.740 0.000 0.000 0.222 69 N C 0.039 175.585 175.510 0.060 0.000 1.133 69 N CA 0.489 53.571 53.050 0.052 0.000 0.854 69 N CB 0.944 39.452 38.487 0.035 0.000 1.041 69 N HN 0.498 nan 8.380 nan 0.000 0.510 70 M N 0.712 120.356 119.600 0.073 0.000 2.284 70 M HA 0.536 5.016 4.480 0.000 0.000 0.281 70 M C -1.953 174.420 176.300 0.121 0.000 1.083 70 M CA -0.691 54.664 55.300 0.092 0.000 0.965 70 M CB 1.886 34.530 32.600 0.073 0.000 1.717 70 M HN -0.016 nan 8.290 nan 0.000 0.479 71 A N 2.685 125.612 122.820 0.178 0.000 2.340 71 A HA 0.963 5.283 4.320 0.000 0.000 0.331 71 A C -0.836 176.961 177.584 0.354 0.000 1.140 71 A CA -0.479 51.717 52.037 0.265 0.000 0.801 71 A CB 1.104 20.287 19.000 0.305 0.000 1.234 71 A HN 0.745 nan 8.150 nan 0.000 0.469 72 T N 1.899 116.624 114.554 0.285 0.000 2.928 72 T HA 0.448 4.798 4.350 0.000 0.000 0.296 72 T C -1.042 173.546 174.700 -0.187 0.000 1.000 72 T CA -0.281 61.881 62.100 0.102 0.000 0.989 72 T CB 1.115 69.991 68.868 0.013 0.000 1.005 72 T HN 0.618 nan 8.240 nan 0.000 0.442 73 L N 3.743 124.538 121.223 -0.714 0.000 2.265 73 L HA 0.608 4.948 4.340 0.000 0.000 0.288 73 L C -0.243 176.287 176.870 -0.566 0.000 1.058 73 L CA 0.369 54.589 54.840 -1.034 0.000 0.809 73 L CB 0.801 41.761 42.059 -1.832 0.000 1.179 73 L HN 0.601 nan 8.230 nan 0.000 0.429 74 T N 6.900 121.210 114.554 -0.406 0.000 2.779 74 T HA 0.573 4.924 4.350 0.000 0.000 0.280 74 T C -0.119 174.359 174.700 -0.371 0.000 0.987 74 T CA -0.043 61.867 62.100 -0.317 0.000 0.966 74 T CB 0.609 69.350 68.868 -0.212 0.000 0.933 74 T HN 0.435 nan 8.240 nan 0.000 0.442 75 I N 2.775 123.091 120.570 -0.423 0.000 2.405 75 I HA 0.305 4.475 4.170 0.000 0.000 0.280 75 I C 0.606 176.490 176.117 -0.388 0.000 1.027 75 I CA -0.619 60.340 61.300 -0.567 0.000 1.161 75 I CB 1.351 38.925 38.000 -0.710 0.000 1.300 75 I HN 0.506 nan 8.210 nan 0.000 0.463 76 S N 5.915 121.420 115.700 -0.325 0.000 2.580 76 S HA 0.276 4.746 4.470 0.000 0.000 0.274 76 S C 0.755 175.239 174.600 -0.193 0.000 1.329 76 S CA -0.269 57.805 58.200 -0.210 0.000 1.036 76 S CB 0.365 63.472 63.200 -0.155 0.000 0.919 76 S HN 0.644 nan 8.310 nan 0.000 0.515 77 R N 0.938 121.357 120.500 -0.134 0.000 3.092 77 R HA -0.133 4.207 4.340 0.000 0.000 0.245 77 R C -0.132 176.102 176.300 -0.110 0.000 0.881 77 R CA 0.436 56.475 56.100 -0.101 0.000 0.614 77 R CB -2.670 27.584 30.300 -0.076 0.000 1.128 77 R HN 0.620 nan 8.270 nan 0.000 0.483 78 V N 0.973 120.815 119.914 -0.121 0.000 2.788 78 V HA -0.038 4.082 4.120 0.000 0.000 0.307 78 V C 0.945 177.006 176.094 -0.056 0.000 1.069 78 V CA 0.660 62.894 62.300 -0.109 0.000 1.173 78 V CB 0.621 32.383 31.823 -0.102 0.000 0.925 78 V HN 0.476 nan 8.190 nan 0.000 0.492 79 E N 4.317 124.499 120.200 -0.030 0.000 2.277 79 E HA 0.616 4.966 4.350 0.000 0.000 0.266 79 E C 0.863 177.468 176.600 0.008 0.000 0.901 79 E CA -0.319 56.077 56.400 -0.007 0.000 0.782 79 E CB 1.813 31.519 29.700 0.011 0.000 1.228 79 E HN 0.758 nan 8.360 nan 0.000 0.424 80 A N 1.954 124.768 122.820 -0.010 0.000 1.971 80 A HA -0.226 4.095 4.320 0.000 0.000 0.222 80 A C 1.998 179.589 177.584 0.011 0.000 1.182 80 A CA 2.321 54.345 52.037 -0.021 0.000 0.649 80 A CB -1.253 17.700 19.000 -0.078 0.000 0.818 80 A HN 0.777 nan 8.150 nan 0.000 0.458 81 G N -0.774 108.041 108.800 0.025 0.000 2.498 81 G HA2 -0.157 3.803 3.960 0.000 0.000 0.219 81 G HA3 -0.157 3.803 3.960 0.000 0.000 0.219 81 G C 0.833 175.800 174.900 0.112 0.000 1.119 81 G CA 1.053 46.184 45.100 0.052 0.000 0.766 81 G HN 0.520 nan 8.290 nan 0.000 0.552 82 D N 0.141 120.628 120.400 0.145 0.000 2.363 82 D HA 0.015 4.655 4.640 0.000 0.000 0.220 82 D C 0.920 177.388 176.300 0.280 0.000 0.994 82 D CA 0.110 54.265 54.000 0.259 0.000 0.890 82 D CB 0.120 41.029 40.800 0.181 0.000 0.906 82 D HN 0.431 nan 8.370 nan 0.000 0.530 83 E N 0.556 120.856 120.200 0.166 0.000 2.328 83 E HA 0.322 4.672 4.350 0.000 0.000 0.265 83 E C -0.561 176.111 176.600 0.120 0.000 1.057 83 E CA -0.235 56.257 56.400 0.153 0.000 0.916 83 E CB 0.336 30.096 29.700 0.099 0.000 0.993 83 E HN 0.124 nan 8.360 nan 0.000 0.446 84 A N 4.480 127.383 122.820 0.139 0.000 2.515 84 A HA 0.273 4.593 4.320 0.000 0.000 0.292 84 A C -1.632 175.928 177.584 -0.040 0.000 1.065 84 A CA -0.959 51.063 52.037 -0.026 0.000 0.641 84 A CB 1.049 19.917 19.000 -0.220 0.000 1.306 84 A HN 0.569 nan 8.150 nan 0.000 0.441 85 D N 0.546 120.873 120.400 -0.123 0.000 2.264 85 D HA 0.521 5.161 4.640 0.000 0.000 0.250 85 D C -1.331 174.798 176.300 -0.284 0.000 1.113 85 D CA 0.950 54.874 54.000 -0.127 0.000 0.871 85 D CB 0.727 41.473 40.800 -0.090 0.000 1.167 85 D HN 0.365 nan 8.370 nan 0.000 0.447 86 Y N 1.288 121.560 120.300 -0.047 0.000 2.335 86 Y HA 0.307 4.858 4.550 0.000 0.000 0.338 86 Y C -0.409 175.521 175.900 0.050 0.000 0.977 86 Y CA -0.856 57.335 58.100 0.153 0.000 1.114 86 Y CB 1.144 39.753 38.460 0.249 0.000 1.182 86 Y HN 0.247 nan 8.280 nan 0.000 0.463 87 Y N 2.295 122.913 120.300 0.530 0.000 2.352 87 Y HA 0.497 5.047 4.550 0.000 0.000 0.339 87 Y C 0.326 176.461 175.900 0.391 0.000 0.992 87 Y CA -1.247 57.117 58.100 0.440 0.000 1.100 87 Y CB 1.140 39.827 38.460 0.378 0.000 1.192 87 Y HN 0.727 nan 8.280 nan 0.000 0.458 88 c N 1.856 120.535 118.600 0.132 0.000 2.325 88 c HA 0.836 5.406 4.570 0.000 0.000 0.370 88 c C -0.500 173.616 174.090 0.043 0.000 1.217 88 c CA -0.605 55.448 56.329 -0.460 0.000 2.254 88 c CB 1.314 43.110 42.510 -1.189 0.000 2.282 88 c HN 0.900 nan 8.230 nan 0.000 0.564 89 Q N 0.307 120.084 119.800 -0.039 0.000 2.386 89 Q HA 0.633 4.973 4.340 0.000 0.000 0.274 89 Q C -1.651 174.443 176.000 0.157 0.000 1.011 89 Q CA -0.429 55.400 55.803 0.044 0.000 0.867 89 Q CB 2.483 31.220 28.738 -0.002 0.000 1.409 89 Q HN 1.313 nan 8.270 nan 0.000 0.395 90 V N -0.350 119.669 119.914 0.175 0.000 3.007 90 V HA 0.681 4.801 4.120 0.000 0.000 0.311 90 V C -0.977 175.126 176.094 0.014 0.000 1.120 90 V CA -0.923 61.481 62.300 0.172 0.000 0.980 90 V CB 1.957 33.805 31.823 0.041 0.000 1.033 90 V HN 0.874 nan 8.190 nan 0.000 0.429 91 W N 3.324 124.313 121.300 -0.520 0.000 2.311 91 W HA 0.571 5.231 4.660 0.000 0.000 0.310 91 W C -1.286 174.909 176.519 -0.540 0.000 1.274 91 W CA 0.254 57.003 57.345 -0.994 0.000 1.215 91 W CB 1.562 30.184 29.460 -1.397 0.000 1.227 91 W HN 0.935 nan 8.180 nan 0.000 0.523 92 D N 3.555 123.125 120.400 -1.382 0.000 2.453 92 D HA 0.203 4.844 4.640 0.000 0.000 0.238 92 D C 0.583 176.115 176.300 -1.279 0.000 1.088 92 D CA -0.272 53.063 54.000 -1.108 0.000 0.854 92 D CB 1.889 42.185 40.800 -0.840 0.000 1.076 92 D HN 0.207 nan 8.370 nan 0.000 0.533 93 S N 2.760 117.962 115.700 -0.830 0.000 2.368 93 S HA -0.132 4.338 4.470 0.000 0.000 0.224 93 S C 1.734 176.162 174.600 -0.286 0.000 1.029 93 S CA 0.574 58.537 58.200 -0.396 0.000 0.988 93 S CB -0.080 63.115 63.200 -0.009 0.000 0.838 93 S HN 0.530 nan 8.310 nan 0.000 0.462 94 R N 0.492 120.835 120.500 -0.262 0.000 2.395 94 R HA -0.029 4.311 4.340 0.000 0.000 0.203 94 R C -0.752 175.460 176.300 -0.148 0.000 1.076 94 R CA 0.462 56.467 56.100 -0.160 0.000 1.059 94 R CB -0.357 29.864 30.300 -0.131 0.000 0.860 94 R HN 0.415 nan 8.270 nan 0.000 0.476 95 H N -4.503 114.112 119.070 -0.759 0.000 4.893 95 H HA -0.141 4.415 4.556 0.000 0.000 0.475 95 H C -1.354 173.678 175.328 -0.492 0.000 1.156 95 H CA 0.615 56.441 56.048 -0.371 0.000 1.312 95 H CB -0.755 28.908 29.762 -0.164 0.000 2.428 95 H HN 0.178 nan 8.280 nan 0.000 0.445 96 W N 2.683 124.058 121.300 0.125 0.000 2.272 96 W HA 0.513 5.173 4.660 0.000 0.000 0.318 96 W C -0.280 176.243 176.519 0.006 0.000 1.255 96 W CA -0.171 57.234 57.345 0.100 0.000 1.200 96 W CB 0.992 30.499 29.460 0.078 0.000 1.170 96 W HN 0.388 nan 8.180 nan 0.000 0.549 97 V N 5.121 125.139 119.914 0.173 0.000 2.487 97 V HA 0.432 4.552 4.120 0.000 0.000 0.298 97 V C -0.611 175.519 176.094 0.059 0.000 1.028 97 V CA -1.113 61.274 62.300 0.144 0.000 0.860 97 V CB 0.999 32.924 31.823 0.171 0.000 0.991 97 V HN 0.236 nan 8.190 nan 0.000 0.427 98 F N 1.734 121.790 119.950 0.178 0.000 2.492 98 F HA 0.750 5.277 4.527 0.000 0.000 0.327 98 F C 1.098 176.991 175.800 0.154 0.000 1.079 98 F CA -0.301 57.795 58.000 0.160 0.000 0.967 98 F CB 1.685 40.741 39.000 0.093 0.000 1.169 98 F HN 0.613 nan 8.300 nan 0.000 0.472 99 G N 0.319 109.346 108.800 0.379 0.000 2.634 99 G HA2 0.355 4.315 3.960 0.000 0.000 0.255 99 G HA3 0.355 4.315 3.960 0.000 0.000 0.255 99 G C 0.980 176.086 174.900 0.344 0.000 1.205 99 G CA -0.223 45.039 45.100 0.270 0.000 0.884 99 G HN 0.938 nan 8.290 nan 0.000 0.549 100 G N -1.235 107.697 108.800 0.221 0.000 2.679 100 G HA2 0.465 4.425 3.960 0.000 0.000 0.212 100 G HA3 0.465 4.425 3.960 0.000 0.000 0.212 100 G C 0.990 175.989 174.900 0.165 0.000 1.137 100 G CA 0.932 46.152 45.100 0.201 0.000 0.787 100 G HN 1.984 nan 8.290 nan 0.000 0.534 101 G N -1.611 107.206 108.800 0.027 0.000 2.785 101 G HA2 0.105 4.065 3.960 0.000 0.000 0.686 101 G HA3 0.105 4.065 3.960 0.000 0.000 0.686 101 G C -0.525 174.273 174.900 -0.170 0.000 1.155 101 G CA -0.376 44.453 45.100 -0.452 0.000 0.760 101 G HN 0.557 nan 8.290 nan 0.000 0.624 102 T N 1.887 116.375 114.554 -0.110 0.000 2.792 102 T HA 0.493 4.843 4.350 0.000 0.000 0.280 102 T C -0.380 174.354 174.700 0.057 0.000 0.990 102 T CA -0.297 61.824 62.100 0.034 0.000 0.960 102 T CB 1.673 70.616 68.868 0.126 0.000 0.939 102 T HN 0.736 nan 8.240 nan 0.000 0.439 103 D N 3.465 123.896 120.400 0.051 0.000 2.339 103 D HA 0.134 4.774 4.640 0.000 0.000 0.241 103 D C -0.330 176.039 176.300 0.116 0.000 1.183 103 D CA -0.479 53.566 54.000 0.076 0.000 0.859 103 D CB 0.417 41.252 40.800 0.057 0.000 1.067 103 D HN 0.424 nan 8.370 nan 0.000 0.484 104 L N 4.205 125.538 121.223 0.183 0.000 2.260 104 L HA 0.332 4.672 4.340 0.000 0.000 0.289 104 L C 0.056 177.010 176.870 0.139 0.000 1.057 104 L CA -0.160 54.779 54.840 0.164 0.000 0.811 104 L CB 0.874 43.075 42.059 0.238 0.000 1.184 104 L HN 0.339 nan 8.230 nan 0.000 0.429 105 T N 4.943 119.559 114.554 0.104 0.000 2.906 105 T HA 0.731 5.081 4.350 0.000 0.000 0.283 105 T C -0.729 174.030 174.700 0.098 0.000 1.098 105 T CA -0.610 61.558 62.100 0.114 0.000 0.960 105 T CB 1.143 70.076 68.868 0.110 0.000 1.776 105 T HN 0.505 nan 8.240 nan 0.000 0.594 106 L N -0.762 120.534 121.223 0.120 0.000 2.765 106 L HA 0.481 4.821 4.340 0.000 0.000 0.254 106 L C 0.170 177.115 176.870 0.125 0.000 0.939 106 L CA -0.604 54.328 54.840 0.154 0.000 0.949 106 L CB 1.836 43.956 42.059 0.101 0.000 1.521 106 L HN 0.935 nan 8.230 nan 0.000 0.434 107 G N 1.285 110.189 108.800 0.173 0.000 2.141 107 G HA2 -0.173 3.787 3.960 0.000 0.000 0.195 107 G HA3 -0.173 3.787 3.960 0.000 0.000 0.195 107 G C -0.116 174.837 174.900 0.088 0.000 1.012 107 G CA -0.182 44.991 45.100 0.121 0.000 0.696 107 G HN 0.551 nan 8.290 nan 0.000 0.508 108 Q N -0.049 119.801 119.800 0.083 0.000 2.382 108 Q HA 0.448 4.788 4.340 0.000 0.000 0.229 108 Q C -2.110 173.865 176.000 -0.041 0.000 1.006 108 Q CA -1.535 54.194 55.803 -0.123 0.000 0.916 108 Q CB 0.459 28.866 28.738 -0.551 0.000 1.235 108 Q HN 0.204 nan 8.270 nan 0.000 0.512 109 P HA -0.045 nan 4.420 nan 0.000 0.267 109 P C -0.928 176.442 177.300 0.116 0.000 1.205 109 P CA 0.139 63.249 63.100 0.017 0.000 0.765 109 P CB 0.402 32.094 31.700 -0.013 0.000 0.828 110 K N 2.419 122.934 120.400 0.192 0.000 2.448 110 K HA 0.397 4.717 4.320 0.000 0.000 0.278 110 K C -0.673 176.068 176.600 0.235 0.000 1.009 110 K CA -0.199 56.260 56.287 0.287 0.000 0.995 110 K CB 0.124 32.752 32.500 0.214 0.000 0.917 110 K HN 0.519 nan 8.250 nan 0.000 0.481 111 A N 3.442 126.442 122.820 0.300 0.000 2.375 111 A HA 0.558 4.878 4.320 0.000 0.000 0.291 111 A C -0.643 177.006 177.584 0.108 0.000 1.160 111 A CA -0.700 51.447 52.037 0.183 0.000 0.747 111 A CB 1.229 20.327 19.000 0.162 0.000 1.170 111 A HN 0.841 nan 8.150 nan 0.000 0.458 112 A N 4.454 127.308 122.820 0.055 0.000 2.483 112 A HA 0.610 4.930 4.320 0.000 0.000 0.238 112 A C -2.062 175.472 177.584 -0.084 0.000 1.070 112 A CA -0.829 51.176 52.037 -0.054 0.000 0.770 112 A CB -0.374 18.635 19.000 0.014 0.000 1.008 112 A HN 0.607 nan 8.150 nan 0.000 0.497 113 P HA 0.231 nan 4.420 nan 0.000 0.277 113 P C -0.568 176.714 177.300 -0.029 0.000 1.240 113 P CA -0.208 62.862 63.100 -0.049 0.000 0.798 113 P CB 1.046 32.601 31.700 -0.240 0.000 0.979 114 S N 0.550 116.263 115.700 0.020 0.000 2.489 114 S HA 0.460 4.930 4.470 0.000 0.000 0.291 114 S C -0.123 174.462 174.600 -0.025 0.000 1.151 114 S CA -0.569 57.627 58.200 -0.006 0.000 1.082 114 S CB 0.846 64.053 63.200 0.012 0.000 1.019 114 S HN 0.224 nan 8.310 nan 0.000 0.492 115 V N 2.873 122.748 119.914 -0.065 0.000 2.588 115 V HA 0.569 4.689 4.120 0.000 0.000 0.304 115 V C -0.212 175.806 176.094 -0.126 0.000 1.042 115 V CA -0.581 61.658 62.300 -0.101 0.000 0.877 115 V CB 2.131 33.870 31.823 -0.141 0.000 0.996 115 V HN 0.882 nan 8.190 nan 0.000 0.425 116 T N 5.661 120.123 114.554 -0.153 0.000 2.841 116 T HA 0.642 4.992 4.350 0.000 0.000 0.285 116 T C -1.070 173.438 174.700 -0.320 0.000 0.991 116 T CA -0.286 61.654 62.100 -0.267 0.000 0.966 116 T CB 1.429 70.130 68.868 -0.279 0.000 0.962 116 T HN 0.430 nan 8.240 nan 0.000 0.438 117 L N 4.215 125.211 121.223 -0.379 0.000 2.356 117 L HA 0.746 5.086 4.340 0.000 0.000 0.277 117 L C -1.779 174.899 176.870 -0.320 0.000 0.996 117 L CA -0.561 54.135 54.840 -0.241 0.000 0.822 117 L CB 0.635 42.622 42.059 -0.120 0.000 1.256 117 L HN 0.506 nan 8.230 nan 0.000 0.413 118 F N 6.293 126.257 119.950 0.025 0.000 2.469 118 F HA 0.705 5.232 4.527 0.000 0.000 0.332 118 F C -1.935 173.847 175.800 -0.031 0.000 1.103 118 F CA -1.792 56.213 58.000 0.008 0.000 0.979 118 F CB 1.329 40.324 39.000 -0.009 0.000 1.137 118 F HN 0.410 nan 8.300 nan 0.000 0.463 119 P HA 0.307 nan 4.420 nan 0.000 0.279 119 P C -2.786 174.375 177.300 -0.233 0.000 1.276 119 P CA -1.964 61.052 63.100 -0.141 0.000 0.801 119 P CB 0.217 31.965 31.700 0.079 0.000 1.127 120 P HA 0.060 nan 4.420 nan 0.000 0.268 120 P C 0.161 177.352 177.300 -0.182 0.000 1.205 120 P CA 0.193 63.057 63.100 -0.393 0.000 0.771 120 P CB 0.061 31.391 31.700 -0.617 0.000 0.858 121 S N 0.505 116.139 115.700 -0.111 0.000 2.603 121 S HA 0.135 4.605 4.470 0.000 0.000 0.268 121 S C 1.403 175.988 174.600 -0.025 0.000 1.317 121 S CA 0.120 58.291 58.200 -0.048 0.000 1.012 121 S CB 0.461 63.628 63.200 -0.055 0.000 0.926 121 S HN 0.476 nan 8.310 nan 0.000 0.539 122 S N 0.941 116.648 115.700 0.012 0.000 2.423 122 S HA -0.125 4.345 4.470 0.000 0.000 0.231 122 S C 1.295 175.900 174.600 0.009 0.000 1.014 122 S CA 0.970 59.187 58.200 0.028 0.000 0.965 122 S CB -0.721 62.505 63.200 0.043 0.000 0.785 122 S HN 0.772 nan 8.310 nan 0.000 0.495 123 E N 1.817 122.013 120.200 -0.006 0.000 2.038 123 E HA -0.119 4.231 4.350 0.000 0.000 0.195 123 E C 2.073 178.660 176.600 -0.021 0.000 1.000 123 E CA 1.584 57.976 56.400 -0.013 0.000 0.803 123 E CB -0.398 29.289 29.700 -0.021 0.000 0.750 123 E HN 0.783 nan 8.360 nan 0.000 0.448 124 E N 0.259 120.437 120.200 -0.036 0.000 2.051 124 E HA -0.175 4.175 4.350 0.000 0.000 0.192 124 E C 2.012 178.590 176.600 -0.036 0.000 0.991 124 E CA 0.830 57.202 56.400 -0.047 0.000 0.799 124 E CB -0.095 29.560 29.700 -0.075 0.000 0.748 124 E HN 0.194 nan 8.360 nan 0.000 0.449 125 L N 0.565 121.772 121.223 -0.027 0.000 2.083 125 L HA -0.222 4.118 4.340 0.000 0.000 0.209 125 L C 2.756 179.635 176.870 0.016 0.000 1.083 125 L CA 1.217 56.060 54.840 0.005 0.000 0.752 125 L CB -0.344 41.742 42.059 0.046 0.000 0.899 125 L HN 0.225 nan 8.230 nan 0.000 0.433 126 Q N 0.528 120.335 119.800 0.011 0.000 2.119 126 Q HA -0.115 4.226 4.340 0.000 0.000 0.201 126 Q C 1.868 177.870 176.000 0.003 0.000 0.972 126 Q CA 1.660 57.470 55.803 0.011 0.000 0.847 126 Q CB -0.158 28.585 28.738 0.009 0.000 0.903 126 Q HN 0.423 nan 8.270 nan 0.000 0.433 127 A N -0.104 122.712 122.820 -0.006 0.000 2.261 127 A HA 0.108 4.428 4.320 0.000 0.000 0.208 127 A C 0.431 178.009 177.584 -0.011 0.000 1.223 127 A CA 0.584 52.614 52.037 -0.011 0.000 0.833 127 A CB -0.725 18.263 19.000 -0.020 0.000 0.830 127 A HN 0.626 nan 8.150 nan 0.000 0.483 128 N N -1.487 117.211 118.700 -0.003 0.000 2.747 128 N HA -0.161 4.579 4.740 0.000 0.000 0.249 128 N C -0.387 175.118 175.510 -0.009 0.000 1.107 128 N CA 1.648 54.699 53.050 0.002 0.000 0.707 128 N CB -1.119 37.369 38.487 0.002 0.000 1.054 128 N HN 0.723 nan 8.380 nan 0.000 0.555 129 K N -0.825 119.561 120.400 -0.023 0.000 2.409 129 K HA 0.900 5.220 4.320 0.000 0.000 0.252 129 K C -1.258 175.299 176.600 -0.072 0.000 1.036 129 K CA -0.456 55.804 56.287 -0.044 0.000 0.871 129 K CB 2.033 34.502 32.500 -0.052 0.000 1.374 129 K HN 0.102 nan 8.250 nan 0.000 0.459 130 A N 0.920 123.674 122.820 -0.109 0.000 2.500 130 A HA 0.468 4.788 4.320 0.000 0.000 0.288 130 A C -1.376 176.072 177.584 -0.227 0.000 1.045 130 A CA -0.595 51.322 52.037 -0.199 0.000 0.830 130 A CB 1.365 20.244 19.000 -0.202 0.000 1.337 130 A HN 0.440 nan 8.150 nan 0.000 0.400 131 T N 3.964 118.373 114.554 -0.242 0.000 2.841 131 T HA 0.538 4.888 4.350 0.000 0.000 0.285 131 T C -0.404 174.158 174.700 -0.230 0.000 0.991 131 T CA -0.498 61.489 62.100 -0.188 0.000 0.966 131 T CB 0.898 69.730 68.868 -0.061 0.000 0.962 131 T HN 0.489 nan 8.240 nan 0.000 0.438 132 L N 3.517 124.579 121.223 -0.269 0.000 2.312 132 L HA 0.594 4.934 4.340 0.000 0.000 0.281 132 L C -0.276 176.614 176.870 0.033 0.000 1.070 132 L CA -0.661 54.082 54.840 -0.161 0.000 0.805 132 L CB 1.503 43.443 42.059 -0.198 0.000 1.174 132 L HN 0.417 nan 8.230 nan 0.000 0.434 133 V N 2.474 122.478 119.914 0.150 0.000 2.376 133 V HA 0.239 4.359 4.120 0.000 0.000 0.287 133 V C -0.155 176.013 176.094 0.124 0.000 1.015 133 V CA -0.601 61.736 62.300 0.061 0.000 0.834 133 V CB 1.963 33.848 31.823 0.103 0.000 1.001 133 V HN 0.875 nan 8.190 nan 0.000 0.428 134 c N 7.503 126.140 118.600 0.062 0.000 2.255 134 c HA 0.677 5.248 4.570 0.000 0.000 0.326 134 c C -0.129 173.910 174.090 -0.084 0.000 1.258 134 c CA -0.494 55.807 56.329 -0.045 0.000 1.676 134 c CB -0.748 41.648 42.510 -0.190 0.000 2.314 134 c HN 0.838 nan 8.230 nan 0.000 0.509 135 L N 7.695 128.888 121.223 -0.049 0.000 2.287 135 L HA 0.603 4.943 4.340 0.000 0.000 0.287 135 L C -0.377 176.493 176.870 0.001 0.000 1.022 135 L CA -0.300 54.543 54.840 0.004 0.000 0.814 135 L CB 1.144 43.248 42.059 0.075 0.000 1.217 135 L HN 0.537 nan 8.230 nan 0.000 0.420 136 I N 2.818 123.422 120.570 0.056 0.000 2.410 136 I HA 0.443 4.613 4.170 0.000 0.000 0.286 136 I C -0.096 176.186 176.117 0.276 0.000 1.009 136 I CA -0.173 61.186 61.300 0.098 0.000 1.111 136 I CB 1.767 39.786 38.000 0.030 0.000 1.262 136 I HN 0.615 nan 8.210 nan 0.000 0.443 137 S N 2.677 118.520 115.700 0.239 0.000 2.667 137 S HA 0.496 4.966 4.470 0.000 0.000 0.292 137 S C -0.481 174.236 174.600 0.195 0.000 1.126 137 S CA -0.792 57.531 58.200 0.206 0.000 0.881 137 S CB 2.005 65.261 63.200 0.093 0.000 1.132 137 S HN 0.673 nan 8.310 nan 0.000 0.492 138 D N 0.539 120.963 120.400 0.041 0.000 2.697 138 D HA -0.137 4.503 4.640 0.000 0.000 0.238 138 D C -0.551 175.808 176.300 0.099 0.000 1.152 138 D CA 1.235 55.248 54.000 0.021 0.000 0.666 138 D CB -1.562 39.260 40.800 0.036 0.000 1.037 138 D HN 0.568 nan 8.370 nan 0.000 0.423 139 F N -1.107 118.871 119.950 0.046 0.000 2.507 139 F HA 0.746 5.273 4.527 0.000 0.000 0.327 139 F C -0.594 175.347 175.800 0.236 0.000 1.068 139 F CA -1.391 56.587 58.000 -0.036 0.000 0.965 139 F CB 1.538 40.341 39.000 -0.328 0.000 1.192 139 F HN -0.073 nan 8.300 nan 0.000 0.476 140 Y N 2.598 123.074 120.300 0.292 0.000 2.436 140 Y HA 0.507 5.057 4.550 0.000 0.000 0.327 140 Y C -3.003 173.142 175.900 0.408 0.000 1.138 140 Y CA -2.376 55.926 58.100 0.336 0.000 1.042 140 Y CB 2.389 40.981 38.460 0.220 0.000 1.302 140 Y HN 0.469 nan 8.280 nan 0.000 0.439 141 P HA 0.220 nan 4.420 nan 0.000 0.274 141 P C -0.048 177.069 177.300 -0.306 0.000 1.256 141 P CA -0.163 62.454 63.100 -0.805 0.000 0.795 141 P CB 0.783 32.124 31.700 -0.597 0.000 1.038 142 G N -0.276 108.031 108.800 -0.822 0.000 3.316 142 G HA2 0.447 4.407 3.960 0.000 0.000 0.255 142 G HA3 0.447 4.407 3.960 0.000 0.000 0.255 142 G C -0.277 174.399 174.900 -0.373 0.000 0.880 142 G CA 0.056 44.444 45.100 -1.187 0.000 1.956 142 G HN 0.658 nan 8.290 nan 0.000 0.634 143 A N 0.370 123.182 122.820 -0.012 0.000 2.491 143 A HA 0.713 5.033 4.320 0.000 0.000 0.293 143 A C -0.646 176.920 177.584 -0.030 0.000 1.047 143 A CA -0.389 51.628 52.037 -0.034 0.000 0.735 143 A CB 1.385 20.315 19.000 -0.116 0.000 1.281 143 A HN 1.368 nan 8.150 nan 0.000 0.398 144 V N -0.930 118.924 119.914 -0.100 0.000 3.078 144 V HA 0.929 5.049 4.120 0.000 0.000 0.311 144 V C -0.382 175.640 176.094 -0.119 0.000 1.138 144 V CA -0.724 61.473 62.300 -0.172 0.000 1.007 144 V CB 1.658 33.234 31.823 -0.412 0.000 1.045 144 V HN 0.806 nan 8.190 nan 0.000 0.432 145 T N 1.997 116.483 114.554 -0.113 0.000 2.770 145 T HA 0.638 4.989 4.350 0.000 0.000 0.283 145 T C -0.427 174.213 174.700 -0.099 0.000 0.988 145 T CA -0.330 61.722 62.100 -0.080 0.000 0.957 145 T CB 1.316 70.145 68.868 -0.064 0.000 0.930 145 T HN 0.709 nan 8.240 nan 0.000 0.443 146 V N 3.000 122.871 119.914 -0.073 0.000 2.370 146 V HA 0.739 4.859 4.120 0.000 0.000 0.279 146 V C 0.089 176.146 176.094 -0.060 0.000 1.029 146 V CA -0.774 61.458 62.300 -0.113 0.000 0.870 146 V CB 1.082 32.858 31.823 -0.079 0.000 0.984 146 V HN 1.057 nan 8.190 nan 0.000 0.451 147 A N 5.308 128.046 122.820 -0.136 0.000 2.340 147 A HA 0.724 5.044 4.320 0.000 0.000 0.297 147 A C -1.207 176.322 177.584 -0.092 0.000 1.195 147 A CA -0.546 51.468 52.037 -0.038 0.000 0.769 147 A CB 0.527 19.509 19.000 -0.031 0.000 1.163 147 A HN 0.766 nan 8.150 nan 0.000 0.472 148 W N 1.786 123.096 121.300 0.017 0.000 2.303 148 W HA 0.622 5.282 4.660 0.000 0.000 0.334 148 W C 0.390 176.924 176.519 0.025 0.000 1.197 148 W CA -0.013 57.358 57.345 0.043 0.000 1.262 148 W CB 1.235 30.743 29.460 0.081 0.000 1.153 148 W HN 0.515 nan 8.180 nan 0.000 0.596 149 K N 1.505 122.068 120.400 0.270 0.000 2.464 149 K HA 0.716 5.036 4.320 0.000 0.000 0.253 149 K C -1.087 175.478 176.600 -0.058 0.000 0.933 149 K CA -1.037 55.296 56.287 0.078 0.000 0.801 149 K CB 2.136 34.638 32.500 0.003 0.000 1.271 149 K HN 0.423 nan 8.250 nan 0.000 0.430 150 A N 3.232 125.852 122.820 -0.332 0.000 2.256 150 A HA 0.460 4.780 4.320 0.000 0.000 0.317 150 A C -0.171 177.011 177.584 -0.669 0.000 1.318 150 A CA -0.206 51.215 52.037 -1.028 0.000 0.894 150 A CB 0.090 18.333 19.000 -1.263 0.000 1.165 150 A HN 0.892 nan 8.150 nan 0.000 0.525 151 D N 2.067 122.160 120.400 -0.510 0.000 3.996 151 D HA -0.250 4.390 4.640 0.000 0.000 0.140 151 D C 1.340 177.562 176.300 -0.131 0.000 0.829 151 D CA 2.410 56.293 54.000 -0.194 0.000 1.111 151 D CB -1.160 39.606 40.800 -0.057 0.000 0.516 151 D HN 0.888 nan 8.370 nan 0.000 0.517 152 G N -0.474 108.277 108.800 -0.081 0.000 2.986 152 G HA2 0.282 4.242 3.960 0.000 0.000 0.213 152 G HA3 0.282 4.242 3.960 0.000 0.000 0.213 152 G C 0.132 175.005 174.900 -0.045 0.000 1.156 152 G CA 0.657 45.726 45.100 -0.051 0.000 0.763 152 G HN 0.276 nan 8.290 nan 0.000 0.547 153 S N 1.936 117.599 115.700 -0.061 0.000 2.475 153 S HA 0.445 4.915 4.470 0.000 0.000 0.281 153 S C -2.489 172.098 174.600 -0.022 0.000 1.198 153 S CA -0.893 57.288 58.200 -0.033 0.000 1.063 153 S CB 1.811 65.000 63.200 -0.019 0.000 0.972 153 S HN -0.014 nan 8.310 nan 0.000 0.486 154 P HA 0.157 nan 4.420 nan 0.000 0.264 154 P C -1.118 176.213 177.300 0.052 0.000 1.183 154 P CA 0.006 63.128 63.100 0.036 0.000 0.763 154 P CB 0.424 32.143 31.700 0.031 0.000 0.807 155 V N 4.204 124.176 119.914 0.098 0.000 2.733 155 V HA 0.275 4.395 4.120 0.000 0.000 0.306 155 V C 0.760 176.934 176.094 0.134 0.000 1.084 155 V CA -0.417 61.945 62.300 0.103 0.000 0.905 155 V CB 2.069 33.956 31.823 0.106 0.000 1.010 155 V HN 0.603 nan 8.190 nan 0.000 0.424 156 K N 2.923 123.375 120.400 0.087 0.000 2.450 156 K HA 0.557 4.877 4.320 0.000 0.000 0.206 156 K C 0.613 177.227 176.600 0.023 0.000 1.148 156 K CA 0.249 56.581 56.287 0.075 0.000 1.014 156 K CB 1.146 33.690 32.500 0.074 0.000 0.966 156 K HN 0.642 nan 8.250 nan 0.000 0.566 157 A N 1.609 124.440 122.820 0.018 0.000 2.520 157 A HA 0.443 4.763 4.320 0.000 0.000 0.245 157 A C 1.266 178.824 177.584 -0.043 0.000 1.072 157 A CA 0.634 52.671 52.037 0.001 0.000 0.761 157 A CB -0.670 18.343 19.000 0.021 0.000 1.004 157 A HN 0.740 nan 8.150 nan 0.000 0.499 158 G N 1.134 109.904 108.800 -0.049 0.000 2.155 158 G HA2 -0.171 3.789 3.960 0.000 0.000 0.257 158 G HA3 -0.171 3.789 3.960 0.000 0.000 0.257 158 G C 0.198 175.016 174.900 -0.137 0.000 0.983 158 G CA 0.284 45.333 45.100 -0.086 0.000 0.676 158 G HN 1.354 nan 8.290 nan 0.000 0.528 159 V N 0.417 120.257 119.914 -0.123 0.000 2.509 159 V HA 0.586 4.706 4.120 0.000 0.000 0.284 159 V C 0.281 176.376 176.094 0.001 0.000 1.047 159 V CA -0.240 61.979 62.300 -0.135 0.000 0.952 159 V CB 1.657 33.435 31.823 -0.074 0.000 0.988 159 V HN 0.371 nan 8.190 nan 0.000 0.469 160 E N 2.269 122.512 120.200 0.072 0.000 2.265 160 E HA 0.465 4.815 4.350 0.000 0.000 0.262 160 E C -1.231 175.506 176.600 0.228 0.000 0.889 160 E CA -0.509 55.966 56.400 0.126 0.000 0.789 160 E CB 2.256 32.008 29.700 0.087 0.000 1.221 160 E HN 0.645 nan 8.360 nan 0.000 0.414 161 T N 1.714 116.381 114.554 0.189 0.000 2.824 161 T HA 0.338 4.688 4.350 0.000 0.000 0.282 161 T C 0.183 174.979 174.700 0.160 0.000 0.993 161 T CA -0.751 61.467 62.100 0.196 0.000 0.967 161 T CB 1.439 70.407 68.868 0.166 0.000 0.960 161 T HN 0.533 nan 8.240 nan 0.000 0.441 162 T N 0.390 115.049 114.554 0.175 0.000 2.849 162 T HA 0.443 4.793 4.350 0.000 0.000 0.284 162 T C 0.305 175.086 174.700 0.134 0.000 1.004 162 T CA -1.011 61.180 62.100 0.151 0.000 1.021 162 T CB 0.358 69.329 68.868 0.170 0.000 1.013 162 T HN 0.685 nan 8.240 nan 0.000 0.527 163 K N 0.581 121.054 120.400 0.121 0.000 2.219 163 K HA 0.407 4.727 4.320 0.000 0.000 0.258 163 K C -2.611 174.090 176.600 0.168 0.000 1.008 163 K CA -1.634 54.725 56.287 0.121 0.000 0.928 163 K CB -0.416 32.145 32.500 0.100 0.000 0.983 163 K HN 0.336 nan 8.250 nan 0.000 0.484 164 P HA 0.023 nan 4.420 nan 0.000 0.276 164 P C -1.073 176.407 177.300 0.301 0.000 1.230 164 P CA -0.379 62.897 63.100 0.294 0.000 0.776 164 P CB 1.210 33.085 31.700 0.291 0.000 0.888 165 S N 1.941 117.800 115.700 0.266 0.000 2.526 165 S HA 0.419 4.889 4.470 0.000 0.000 0.293 165 S C -0.219 174.377 174.600 -0.007 0.000 1.092 165 S CA -1.061 57.244 58.200 0.176 0.000 0.980 165 S CB 1.288 64.545 63.200 0.095 0.000 1.048 165 S HN 0.139 nan 8.310 nan 0.000 0.483 166 K N 2.617 122.894 120.400 -0.204 0.000 2.472 166 K HA 0.085 4.406 4.320 0.000 0.000 0.280 166 K C 0.506 176.931 176.600 -0.293 0.000 1.028 166 K CA 0.392 56.359 56.287 -0.533 0.000 1.045 166 K CB 0.329 32.586 32.500 -0.406 0.000 0.902 166 K HN 0.725 nan 8.250 nan 0.000 0.478 167 Q N 0.667 120.278 119.800 -0.315 0.000 2.189 167 Q HA 0.193 4.533 4.340 0.000 0.000 0.193 167 Q C 0.337 176.249 176.000 -0.146 0.000 1.034 167 Q CA -0.599 55.099 55.803 -0.175 0.000 1.062 167 Q CB 0.708 29.357 28.738 -0.149 0.000 1.118 167 Q HN 0.504 nan 8.270 nan 0.000 0.569 171 N N -0.620 118.015 118.700 -0.109 0.000 2.965 171 N HA -0.164 4.576 4.740 0.000 0.000 0.232 171 N C -0.710 174.735 175.510 -0.109 0.000 0.913 171 N CA 1.324 54.306 53.050 -0.113 0.000 0.981 171 N CB -0.756 37.672 38.487 -0.097 0.000 1.077 171 N HN 0.603 nan 8.380 nan 0.000 0.589 172 K N -0.310 120.011 120.400 -0.131 0.000 2.177 172 K HA 0.543 4.863 4.320 0.000 0.000 0.238 172 K C -0.389 175.990 176.600 -0.368 0.000 1.015 172 K CA -0.348 55.897 56.287 -0.070 0.000 0.922 172 K CB 0.689 33.180 32.500 -0.016 0.000 1.127 172 K HN -0.003 nan 8.250 nan 0.000 0.469 173 Y N -0.395 119.603 120.300 -0.504 0.000 2.509 173 Y HA 0.563 5.113 4.550 0.000 0.000 0.341 173 Y C -0.165 175.207 175.900 -0.881 0.000 1.038 173 Y CA -1.102 56.568 58.100 -0.716 0.000 1.089 173 Y CB 2.126 40.037 38.460 -0.915 0.000 1.241 173 Y HN 0.556 nan 8.280 nan 0.000 0.468 174 A N 1.364 124.062 122.820 -0.203 0.000 2.356 174 A HA 0.979 5.299 4.320 0.000 0.000 0.323 174 A C -1.107 176.625 177.584 0.247 0.000 1.119 174 A CA -0.255 51.814 52.037 0.053 0.000 0.790 174 A CB 1.164 20.194 19.000 0.050 0.000 1.273 174 A HN 0.925 nan 8.150 nan 0.000 0.452 175 A N 0.271 123.302 122.820 0.351 0.000 2.602 175 A HA 0.872 5.192 4.320 0.000 0.000 0.290 175 A C -0.542 177.145 177.584 0.173 0.000 1.114 175 A CA -0.389 51.813 52.037 0.276 0.000 0.683 175 A CB 1.220 20.416 19.000 0.327 0.000 1.281 175 A HN 1.204 nan 8.150 nan 0.000 0.416 176 S N -0.421 115.363 115.700 0.141 0.000 2.549 176 S HA 0.814 5.284 4.470 0.000 0.000 0.280 176 S C -0.796 173.843 174.600 0.065 0.000 1.109 176 S CA -0.398 57.839 58.200 0.061 0.000 0.905 176 S CB 1.755 65.034 63.200 0.132 0.000 1.081 176 S HN 1.116 nan 8.310 nan 0.000 0.477 177 S N 1.488 117.164 115.700 -0.040 0.000 2.547 177 S HA 0.743 5.213 4.470 0.000 0.000 0.281 177 S C -2.085 172.533 174.600 0.031 0.000 1.118 177 S CA -0.441 57.860 58.200 0.169 0.000 0.947 177 S CB 0.526 63.945 63.200 0.366 0.000 1.053 177 S HN 0.563 nan 8.310 nan 0.000 0.482 178 Y N 3.033 123.452 120.300 0.199 0.000 2.376 178 Y HA 0.636 5.186 4.550 0.000 0.000 0.340 178 Y C -0.462 175.266 175.900 -0.286 0.000 0.965 178 Y CA -0.978 57.124 58.100 0.003 0.000 1.078 178 Y CB 1.732 40.179 38.460 -0.022 0.000 1.193 178 Y HN 0.504 nan 8.280 nan 0.000 0.452 179 L N 3.259 124.193 121.223 -0.481 0.000 2.316 179 L HA 0.604 4.944 4.340 0.000 0.000 0.280 179 L C -0.765 175.856 176.870 -0.415 0.000 1.006 179 L CA -0.439 53.963 54.840 -0.731 0.000 0.836 179 L CB 1.084 42.219 42.059 -1.539 0.000 1.221 179 L HN 0.492 nan 8.230 nan 0.000 0.418 180 S N 6.107 121.650 115.700 -0.261 0.000 2.499 180 S HA 0.782 5.252 4.470 0.000 0.000 0.279 180 S C -0.261 174.239 174.600 -0.167 0.000 1.219 180 S CA -0.413 57.676 58.200 -0.184 0.000 1.062 180 S CB 0.735 63.864 63.200 -0.119 0.000 0.978 180 S HN 0.587 nan 8.310 nan 0.000 0.489 181 L N 1.675 122.807 121.223 -0.152 0.000 2.303 181 L HA 0.590 4.930 4.340 0.000 0.000 0.256 181 L C 0.435 177.287 176.870 -0.031 0.000 1.034 181 L CA -1.102 53.692 54.840 -0.075 0.000 0.832 181 L CB 2.115 44.124 42.059 -0.083 0.000 1.403 181 L HN 0.611 nan 8.230 nan 0.000 0.419 182 T N -3.279 111.291 114.554 0.027 0.000 2.904 182 T HA 0.257 4.607 4.350 0.000 0.000 0.290 182 T C -2.142 172.612 174.700 0.090 0.000 1.018 182 T CA -1.647 60.477 62.100 0.041 0.000 1.075 182 T CB 1.268 70.165 68.868 0.049 0.000 0.986 182 T HN 0.314 nan 8.240 nan 0.000 0.523 183 P HA -0.073 nan 4.420 nan 0.000 0.219 183 P C 1.351 178.766 177.300 0.191 0.000 1.146 183 P CA 0.858 64.053 63.100 0.159 0.000 0.808 183 P CB 0.158 31.923 31.700 0.107 0.000 0.779 184 E N -0.268 120.006 120.200 0.124 0.000 2.047 184 E HA -0.213 4.137 4.350 0.000 0.000 0.191 184 E C 2.036 178.708 176.600 0.120 0.000 0.987 184 E CA 0.969 57.426 56.400 0.095 0.000 0.799 184 E CB -0.225 29.511 29.700 0.059 0.000 0.752 184 E HN 0.245 nan 8.360 nan 0.000 0.449 185 Q N 0.008 119.905 119.800 0.162 0.000 2.061 185 Q HA -0.209 4.131 4.340 0.000 0.000 0.204 185 Q C 1.959 178.193 176.000 0.391 0.000 0.984 185 Q CA 1.771 57.719 55.803 0.242 0.000 0.846 185 Q CB -0.453 28.443 28.738 0.264 0.000 0.902 185 Q HN 0.552 nan 8.270 nan 0.000 0.421 186 W N 1.638 123.032 121.300 0.157 0.000 2.335 186 W HA -0.218 4.443 4.660 0.000 0.000 0.311 186 W C 1.205 177.854 176.519 0.217 0.000 1.213 186 W CA 1.014 58.458 57.345 0.166 0.000 1.274 186 W CB 0.069 29.537 29.460 0.012 0.000 1.148 186 W HN 0.005 nan 8.180 nan 0.000 0.498 187 K N 0.626 120.997 120.400 -0.048 0.000 2.288 187 K HA -0.096 4.224 4.320 0.000 0.000 0.201 187 K C 2.049 178.560 176.600 -0.149 0.000 1.048 187 K CA 1.506 57.672 56.287 -0.203 0.000 0.956 187 K CB -0.705 31.765 32.500 -0.050 0.000 0.746 187 K HN 0.283 nan 8.250 nan 0.000 0.461 188 S N -0.072 115.575 115.700 -0.088 0.000 2.527 188 S HA -0.004 4.466 4.470 0.000 0.000 0.222 188 S C 0.709 175.130 174.600 -0.299 0.000 0.985 188 S CA -0.149 57.944 58.200 -0.179 0.000 0.921 188 S CB -0.205 62.874 63.200 -0.201 0.000 0.772 188 S HN 0.186 nan 8.310 nan 0.000 0.529 189 H N 0.853 119.883 119.070 -0.067 0.000 2.533 189 H HA 0.462 5.018 4.556 0.000 0.000 0.343 189 H C 0.691 175.916 175.328 -0.172 0.000 1.160 189 H CA -0.784 55.189 56.048 -0.124 0.000 1.218 189 H CB 1.190 30.827 29.762 -0.209 0.000 1.566 189 H HN 0.056 nan 8.280 nan 0.000 0.522 190 R N 0.760 121.253 120.500 -0.011 0.000 2.115 190 R HA -0.017 4.323 4.340 0.000 0.000 0.226 190 R C 0.529 176.794 176.300 -0.059 0.000 1.100 190 R CA 0.603 56.670 56.100 -0.056 0.000 0.980 190 R CB -0.016 30.263 30.300 -0.035 0.000 0.875 190 R HN 0.683 nan 8.270 nan 0.000 0.445 191 S N -2.026 113.647 115.700 -0.045 0.000 2.615 191 S HA 0.540 5.010 4.470 0.000 0.000 0.269 191 S C -1.462 173.126 174.600 -0.020 0.000 1.161 191 S CA -0.962 57.251 58.200 0.022 0.000 0.817 191 S CB 1.449 64.671 63.200 0.037 0.000 1.131 191 S HN 0.074 nan 8.310 nan 0.000 0.467 192 Y N 0.109 120.514 120.300 0.175 0.000 2.442 192 Y HA 0.719 5.269 4.550 0.000 0.000 0.344 192 Y C 0.075 176.096 175.900 0.202 0.000 0.976 192 Y CA -0.349 57.892 58.100 0.236 0.000 1.040 192 Y CB 2.792 41.512 38.460 0.434 0.000 1.228 192 Y HN 0.854 nan 8.280 nan 0.000 0.451 193 S N 1.404 117.270 115.700 0.276 0.000 2.536 193 S HA 0.464 4.935 4.470 0.000 0.000 0.298 193 S C -1.489 173.088 174.600 -0.038 0.000 1.083 193 S CA -0.662 57.600 58.200 0.103 0.000 0.995 193 S CB 1.688 64.894 63.200 0.010 0.000 1.058 193 S HN 0.723 nan 8.310 nan 0.000 0.488 194 c N 3.572 121.978 118.600 -0.323 0.000 2.271 194 c HA 0.508 5.078 4.570 0.000 0.000 0.323 194 c C -0.509 173.307 174.090 -0.457 0.000 1.245 194 c CA -0.392 55.469 56.329 -0.780 0.000 1.548 194 c CB -0.829 41.052 42.510 -1.048 0.000 2.214 194 c HN 0.857 nan 8.230 nan 0.000 0.477 195 Q N 4.279 123.846 119.800 -0.389 0.000 2.314 195 Q HA 0.534 4.874 4.340 0.000 0.000 0.259 195 Q C -0.893 174.958 176.000 -0.249 0.000 0.951 195 Q CA -0.403 55.254 55.803 -0.244 0.000 0.909 195 Q CB 2.122 30.767 28.738 -0.154 0.000 1.236 195 Q HN 0.633 nan 8.270 nan 0.000 0.444 196 V N 2.975 122.760 119.914 -0.216 0.000 2.334 196 V HA 0.275 4.395 4.120 0.000 0.000 0.281 196 V C -0.106 175.902 176.094 -0.144 0.000 1.016 196 V CA -0.519 61.656 62.300 -0.208 0.000 0.832 196 V CB 1.570 33.244 31.823 -0.247 0.000 0.999 196 V HN 0.739 nan 8.190 nan 0.000 0.439 197 T N 4.932 119.415 114.554 -0.118 0.000 2.799 197 T HA 0.422 4.772 4.350 0.000 0.000 0.286 197 T C -0.569 174.106 174.700 -0.041 0.000 0.973 197 T CA -0.138 61.919 62.100 -0.072 0.000 1.035 197 T CB 0.237 69.063 68.868 -0.069 0.000 0.932 197 T HN 0.722 nan 8.240 nan 0.000 0.469 198 H N 3.053 122.045 119.070 -0.130 0.000 2.934 198 H HA 0.136 4.692 4.556 0.000 0.000 0.340 198 H C -0.471 174.815 175.328 -0.071 0.000 1.008 198 H CA -0.383 55.589 56.048 -0.127 0.000 1.317 198 H CB 0.942 30.610 29.762 -0.156 0.000 1.670 198 H HN 0.649 nan 8.280 nan 0.000 0.516 199 E N 2.943 122.896 120.200 -0.413 0.000 2.269 199 E HA -0.207 4.143 4.350 0.000 0.000 0.223 199 E C 0.699 177.233 176.600 -0.109 0.000 1.244 199 E CA 1.356 57.592 56.400 -0.273 0.000 0.713 199 E CB -1.642 27.880 29.700 -0.297 0.000 1.178 199 E HN 1.147 nan 8.360 nan 0.000 0.370 204 T N 2.421 116.960 114.554 -0.025 0.000 2.795 204 T HA 0.587 4.937 4.350 0.000 0.000 0.282 204 T C -0.400 174.268 174.700 -0.053 0.000 0.980 204 T CA -0.483 61.589 62.100 -0.047 0.000 1.012 204 T CB 1.126 69.961 68.868 -0.054 0.000 0.936 204 T HN 0.373 nan 8.240 nan 0.000 0.457 205 V N 3.599 123.467 119.914 -0.077 0.000 2.384 205 V HA 0.464 4.584 4.120 0.000 0.000 0.287 205 V C 0.051 176.077 176.094 -0.114 0.000 1.020 205 V CA -0.737 61.512 62.300 -0.085 0.000 0.850 205 V CB 1.406 33.175 31.823 -0.090 0.000 0.987 205 V HN 0.875 nan 8.190 nan 0.000 0.436 206 E N 4.608 124.748 120.200 -0.100 0.000 2.199 206 E HA 0.565 4.915 4.350 0.000 0.000 0.269 206 E C -1.134 175.403 176.600 -0.105 0.000 0.899 206 E CA -0.861 55.470 56.400 -0.115 0.000 0.772 206 E CB 1.548 31.194 29.700 -0.089 0.000 1.155 206 E HN 0.422 nan 8.360 nan 0.000 0.408 207 K N 1.870 122.194 120.400 -0.126 0.000 2.328 207 K HA 0.529 4.849 4.320 0.000 0.000 0.246 207 K C -1.145 175.418 176.600 -0.062 0.000 0.955 207 K CA -0.779 55.448 56.287 -0.099 0.000 0.817 207 K CB 2.253 34.674 32.500 -0.131 0.000 1.208 207 K HN 0.567 nan 8.250 nan 0.000 0.432 208 T N 0.700 115.247 114.554 -0.012 0.000 2.916 208 T HA 0.497 4.847 4.350 0.000 0.000 0.298 208 T C -0.773 173.987 174.700 0.100 0.000 1.031 208 T CA -0.708 61.424 62.100 0.054 0.000 0.993 208 T CB 1.563 70.454 68.868 0.038 0.000 1.045 208 T HN 0.386 nan 8.240 nan 0.000 0.454 209 V N -0.204 119.835 119.914 0.207 0.000 3.074 209 V HA 1.090 5.210 4.120 0.000 0.000 0.314 209 V C -0.692 175.609 176.094 0.344 0.000 1.117 209 V CA -1.271 61.194 62.300 0.274 0.000 1.014 209 V CB 1.573 33.595 31.823 0.332 0.000 1.057 209 V HN 1.144 nan 8.190 nan 0.000 0.438 210 A N 2.186 125.183 122.820 0.295 0.000 2.475 210 A HA 0.998 5.319 4.320 0.000 0.000 0.301 210 A C -2.735 174.895 177.584 0.077 0.000 1.059 210 A CA -1.575 50.521 52.037 0.099 0.000 0.710 210 A CB 1.059 20.082 19.000 0.037 0.000 1.288 210 A HN 0.841 nan 8.150 nan 0.000 0.408 211 P HA 0.000 nan 4.420 nan 0.000 0.216 211 P CA 0.000 62.987 63.100 -0.188 0.000 0.800 211 P CB 0.000 31.376 31.700 -0.540 0.000 0.726