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 2q3s_1_C DATA FIRST_RESID 1 DATA SEQUENCE SASFDGPKFK XTDGSYVQTK TIDVGSSTDI SPYLSLIRED SILNGNRAVI DATA SEQUENCE FDVYWDVGFX XXXXXTKTSG WSLSSVKLST RNLCLFLRLP KPFHDNLKDL DATA SEQUENCE YRFFASKFVT FVGVQIEEDL DLLRENHGLV IRNAINVGKL AAEARGTLVL DATA SEQUENCE EFLGTRELAH RVLWSDLGQL DSIEAKWEKA GPEEQLEAAA IEGWLIVNVW DATA SEQUENCE DQLSDE 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 0.000 174.591 174.600 -0.015 0.000 1.055 1 S CA 0.000 58.190 58.200 -0.016 0.000 1.107 1 S CB 0.000 63.188 63.200 -0.019 0.000 0.593 2 A N 1.975 124.760 122.820 -0.058 0.000 2.520 2 A HA 0.710 5.030 4.320 0.001 0.000 0.245 2 A C 0.693 178.222 177.584 -0.093 0.000 1.072 2 A CA 0.445 52.425 52.037 -0.096 0.000 0.761 2 A CB -0.484 18.309 19.000 -0.345 0.000 1.004 2 A HN 2.181 nan 8.150 nan 0.000 0.499 3 S N 1.063 116.830 115.700 0.111 0.000 2.638 3 S HA 0.686 5.157 4.470 0.001 0.000 0.274 3 S C -0.825 174.038 174.600 0.439 0.000 1.157 3 S CA -0.645 57.700 58.200 0.242 0.000 0.826 3 S CB 0.646 63.939 63.200 0.154 0.000 1.139 3 S HN 0.429 nan 8.310 nan 0.000 0.474 4 F N 2.959 123.033 119.950 0.207 0.000 2.605 4 F HA 0.255 4.782 4.527 0.001 0.000 0.352 4 F C 0.779 176.630 175.800 0.086 0.000 1.236 4 F CA -1.071 57.032 58.000 0.172 0.000 1.267 4 F CB 0.139 39.222 39.000 0.138 0.000 1.632 4 F HN 0.630 nan 8.300 nan 0.000 0.639 5 D N 0.289 120.755 120.400 0.111 0.000 2.889 5 D HA 0.219 4.859 4.640 0.001 0.000 0.243 5 D C 0.713 177.017 176.300 0.007 0.000 1.270 5 D CA -0.047 53.987 54.000 0.056 0.000 0.838 5 D CB 0.159 40.985 40.800 0.043 0.000 1.040 5 D HN 0.431 nan 8.370 nan 0.000 0.480 6 G N 0.671 109.478 108.800 0.013 0.000 2.887 6 G HA2 0.586 4.546 3.960 0.001 0.000 0.277 6 G HA3 0.586 4.546 3.960 0.001 0.000 0.277 6 G C -2.534 172.344 174.900 -0.036 0.000 1.346 6 G CA -1.375 43.716 45.100 -0.014 0.000 1.058 6 G HN 0.020 nan 8.290 nan 0.000 0.535 7 P HA 0.236 nan 4.420 nan 0.000 0.271 7 P C -0.976 176.109 177.300 -0.358 0.000 1.233 7 P CA 0.059 62.998 63.100 -0.270 0.000 0.789 7 P CB 0.939 32.403 31.700 -0.394 0.000 0.951 8 K N 0.721 120.849 120.400 -0.453 0.000 2.259 8 K HA 0.594 4.914 4.320 0.001 0.000 0.252 8 K C -0.823 175.482 176.600 -0.493 0.000 0.936 8 K CA -0.457 55.667 56.287 -0.271 0.000 0.810 8 K CB 1.319 33.801 32.500 -0.029 0.000 1.143 8 K HN 0.301 nan 8.250 nan 0.000 0.427 9 F N 2.138 122.148 119.950 0.100 0.000 2.520 9 F HA 0.312 4.839 4.527 0.000 0.000 0.322 9 F C 0.429 176.018 175.800 -0.352 0.000 1.103 9 F CA -1.134 56.838 58.000 -0.047 0.000 0.926 9 F CB 1.313 40.269 39.000 -0.073 0.000 1.154 9 F HN 0.344 nan 8.300 nan 0.000 0.453 13 D N 2.000 122.350 120.400 -0.082 0.000 2.340 13 D HA 0.346 4.986 4.640 0.001 0.000 0.217 13 D C 1.706 178.004 176.300 -0.005 0.000 1.081 13 D CA 0.702 54.744 54.000 0.069 0.000 0.842 13 D CB -0.246 40.722 40.800 0.281 0.000 0.934 13 D HN 1.005 nan 8.370 nan 0.000 0.511 14 G N 0.498 109.233 108.800 -0.109 0.000 2.176 14 G HA2 -0.301 3.659 3.960 0.001 0.000 0.253 14 G HA3 -0.301 3.659 3.960 0.001 0.000 0.253 14 G C 0.458 175.324 174.900 -0.056 0.000 0.979 14 G CA 0.566 45.626 45.100 -0.066 0.000 0.641 14 G HN 0.778 nan 8.290 nan 0.000 0.530 15 S N -0.880 114.727 115.700 -0.155 0.000 2.713 15 S HA 0.840 5.310 4.470 0.001 0.000 0.277 15 S C -0.353 174.082 174.600 -0.275 0.000 1.168 15 S CA -0.627 57.541 58.200 -0.053 0.000 0.994 15 S CB 1.712 64.907 63.200 -0.009 0.000 1.054 15 S HN 0.510 nan 8.310 nan 0.000 0.555 16 Y N -1.533 118.708 120.300 -0.099 0.000 2.576 16 Y HA 0.663 5.214 4.550 0.001 0.000 0.346 16 Y C -0.546 175.335 175.900 -0.032 0.000 1.018 16 Y CA -1.033 57.021 58.100 -0.077 0.000 1.050 16 Y CB 2.199 40.631 38.460 -0.046 0.000 1.280 16 Y HN 0.548 nan 8.280 nan 0.000 0.474 17 V N 2.374 122.372 119.914 0.140 0.000 2.531 17 V HA 0.424 4.545 4.120 0.001 0.000 0.301 17 V C -1.054 175.157 176.094 0.194 0.000 1.034 17 V CA -1.047 61.352 62.300 0.165 0.000 0.865 17 V CB 1.732 33.664 31.823 0.182 0.000 0.995 17 V HN 0.694 nan 8.190 nan 0.000 0.424 18 Q N 2.089 121.990 119.800 0.168 0.000 2.230 18 Q HA 0.738 5.079 4.340 0.001 0.000 0.253 18 Q C -0.361 175.826 176.000 0.313 0.000 0.919 18 Q CA -0.347 55.567 55.803 0.184 0.000 0.908 18 Q CB 2.000 30.824 28.738 0.143 0.000 1.245 18 Q HN 0.821 nan 8.270 nan 0.000 0.437 19 T N 0.870 115.617 114.554 0.321 0.000 2.916 19 T HA 0.743 5.093 4.350 0.001 0.000 0.292 19 T C -1.074 173.740 174.700 0.190 0.000 1.064 19 T CA -0.960 61.356 62.100 0.359 0.000 1.011 19 T CB 1.568 70.611 68.868 0.291 0.000 1.152 19 T HN 0.320 nan 8.240 nan 0.000 0.510 20 K N 0.856 121.243 120.400 -0.021 0.000 2.525 20 K HA 0.627 4.947 4.320 0.001 0.000 0.254 20 K C -1.469 174.982 176.600 -0.249 0.000 0.934 20 K CA -0.309 55.771 56.287 -0.344 0.000 0.802 20 K CB 1.740 33.622 32.500 -1.030 0.000 1.295 20 K HN 0.681 nan 8.250 nan 0.000 0.433 21 T N 3.866 118.297 114.554 -0.205 0.000 2.856 21 T HA 0.722 5.073 4.350 0.001 0.000 0.283 21 T C -0.986 173.608 174.700 -0.176 0.000 1.008 21 T CA -0.606 61.432 62.100 -0.105 0.000 0.997 21 T CB 0.844 69.686 68.868 -0.042 0.000 0.992 21 T HN 0.608 nan 8.240 nan 0.000 0.454 22 I N 0.673 121.168 120.570 -0.125 0.000 2.644 22 I HA 0.439 4.610 4.170 0.001 0.000 0.291 22 I C -1.731 174.341 176.117 -0.076 0.000 1.180 22 I CA -0.415 60.795 61.300 -0.150 0.000 1.040 22 I CB 2.046 39.888 38.000 -0.263 0.000 1.255 22 I HN 0.453 nan 8.210 nan 0.000 0.422 23 D N 7.007 127.373 120.400 -0.057 0.000 2.274 23 D HA 0.316 4.957 4.640 0.001 0.000 0.239 23 D C -0.524 175.750 176.300 -0.043 0.000 1.104 23 D CA -0.139 53.844 54.000 -0.029 0.000 0.840 23 D CB 2.375 43.167 40.800 -0.014 0.000 1.100 23 D HN 0.338 nan 8.370 nan 0.000 0.477 24 V N 2.501 122.388 119.914 -0.045 0.000 2.498 24 V HA 0.369 4.489 4.120 0.001 0.000 0.279 24 V C 1.144 177.238 176.094 0.001 0.000 1.048 24 V CA -0.103 62.171 62.300 -0.043 0.000 0.967 24 V CB 1.534 33.312 31.823 -0.076 0.000 0.988 24 V HN 0.732 nan 8.190 nan 0.000 0.473 25 G N 2.754 111.556 108.800 0.002 0.000 2.534 25 G HA2 0.272 4.233 3.960 0.001 0.000 0.224 25 G HA3 0.272 4.233 3.960 0.001 0.000 0.224 25 G C 0.968 175.885 174.900 0.030 0.000 1.822 25 G CA 0.908 46.022 45.100 0.023 0.000 0.805 25 G HN 0.858 nan 8.290 nan 0.000 0.649 26 S N -2.316 113.341 115.700 -0.071 0.000 2.786 26 S HA 0.141 4.611 4.470 0.001 0.000 0.269 26 S C 1.510 176.052 174.600 -0.097 0.000 1.040 26 S CA 1.140 59.240 58.200 -0.166 0.000 1.099 26 S CB 0.059 62.922 63.200 -0.562 0.000 0.936 26 S HN 0.409 nan 8.310 nan 0.000 0.450 27 S N 2.215 117.867 115.700 -0.080 0.000 2.634 27 S HA 0.309 4.779 4.470 0.001 0.000 0.221 27 S C 0.038 174.621 174.600 -0.028 0.000 0.952 27 S CA -0.142 58.029 58.200 -0.049 0.000 0.930 27 S CB -0.611 62.561 63.200 -0.047 0.000 0.780 27 S HN 0.613 nan 8.310 nan 0.000 0.498 28 T N 2.846 117.384 114.554 -0.026 0.000 2.834 28 T HA 0.099 4.449 4.350 0.001 0.000 0.298 28 T C -0.431 174.267 174.700 -0.005 0.000 0.966 28 T CA -0.087 62.003 62.100 -0.018 0.000 1.141 28 T CB 0.759 69.608 68.868 -0.032 0.000 0.905 28 T HN 0.202 nan 8.240 nan 0.000 0.535 29 D N 3.238 123.646 120.400 0.014 0.000 2.456 29 D HA 0.160 4.800 4.640 0.001 0.000 0.219 29 D C 1.176 177.511 176.300 0.058 0.000 1.126 29 D CA -0.891 53.122 54.000 0.022 0.000 0.890 29 D CB 0.176 40.986 40.800 0.016 0.000 1.025 29 D HN 0.607 nan 8.370 nan 0.000 0.511 30 I N 0.906 121.499 120.570 0.038 0.000 3.419 30 I HA 0.010 4.180 4.170 0.001 0.000 0.286 30 I C 1.689 177.838 176.117 0.054 0.000 1.268 30 I CA 0.006 61.356 61.300 0.082 0.000 1.414 30 I CB -0.129 37.860 38.000 -0.018 0.000 1.074 30 I HN 0.191 nan 8.210 nan 0.000 0.457 31 S N 2.133 117.831 115.700 -0.003 0.000 2.374 31 S HA -0.067 4.403 4.470 0.001 0.000 0.227 31 S C -0.246 174.314 174.600 -0.067 0.000 1.037 31 S CA 1.232 59.410 58.200 -0.036 0.000 1.024 31 S CB -2.189 61.000 63.200 -0.018 0.000 0.861 31 S HN 0.365 nan 8.310 nan 0.000 0.456 32 P HA -0.086 nan 4.420 nan 0.000 0.215 32 P C 0.952 178.083 177.300 -0.282 0.000 1.157 32 P CA 1.283 64.237 63.100 -0.243 0.000 0.874 32 P CB -0.250 31.214 31.700 -0.394 0.000 0.790 33 Y N -0.780 119.534 120.300 0.023 0.000 2.181 33 Y HA -0.140 4.410 4.550 0.001 0.000 0.288 33 Y C 2.412 178.342 175.900 0.050 0.000 1.146 33 Y CA 0.991 59.170 58.100 0.132 0.000 1.164 33 Y CB -1.509 36.917 38.460 -0.056 0.000 0.982 33 Y HN -0.153 nan 8.280 nan 0.000 0.515 34 L N -1.137 120.040 121.223 -0.077 0.000 2.012 34 L HA -0.280 4.060 4.340 0.001 0.000 0.210 34 L C 2.472 179.247 176.870 -0.158 0.000 1.073 34 L CA 1.622 56.177 54.840 -0.476 0.000 0.748 34 L CB -0.918 40.725 42.059 -0.693 0.000 0.891 34 L HN 0.140 nan 8.230 nan 0.000 0.431 35 S N 0.267 115.949 115.700 -0.029 0.000 2.365 35 S HA -0.196 4.274 4.470 0.001 0.000 0.225 35 S C 2.002 176.632 174.600 0.050 0.000 1.039 35 S CA 1.420 59.652 58.200 0.053 0.000 1.033 35 S CB -0.436 62.773 63.200 0.015 0.000 0.887 35 S HN 0.284 nan 8.310 nan 0.000 0.447 36 L N 0.844 122.080 121.223 0.021 0.000 2.127 36 L HA -0.134 4.206 4.340 0.001 0.000 0.211 36 L C 2.153 178.992 176.870 -0.053 0.000 1.089 36 L CA 0.737 55.563 54.840 -0.024 0.000 0.757 36 L CB -0.483 41.566 42.059 -0.017 0.000 0.899 36 L HN 0.311 nan 8.230 nan 0.000 0.434 37 I N -0.313 120.269 120.570 0.021 0.000 2.163 37 I HA -0.257 3.913 4.170 0.001 0.000 0.240 37 I C 2.691 178.890 176.117 0.135 0.000 1.081 37 I CA 1.353 62.691 61.300 0.062 0.000 1.353 37 I CB -1.096 36.976 38.000 0.121 0.000 1.054 37 I HN 0.336 nan 8.210 nan 0.000 0.407 38 R N 1.249 121.902 120.500 0.256 0.000 2.082 38 R HA -0.244 4.096 4.340 0.001 0.000 0.234 38 R C 2.277 178.641 176.300 0.106 0.000 1.136 38 R CA 2.183 58.417 56.100 0.225 0.000 0.935 38 R CB -0.422 30.069 30.300 0.317 0.000 0.842 38 R HN 0.412 nan 8.270 nan 0.000 0.430 39 E N 0.210 120.461 120.200 0.085 0.000 2.065 39 E HA -0.298 4.053 4.350 0.001 0.000 0.201 39 E C 1.584 178.189 176.600 0.008 0.000 1.016 39 E CA 2.186 58.609 56.400 0.039 0.000 0.818 39 E CB -0.330 29.382 29.700 0.020 0.000 0.749 39 E HN 0.451 nan 8.360 nan 0.000 0.453 40 D N -0.457 119.937 120.400 -0.010 0.000 2.178 40 D HA -0.119 4.521 4.640 0.001 0.000 0.202 40 D C 2.001 178.291 176.300 -0.016 0.000 0.974 40 D CA 1.366 55.350 54.000 -0.025 0.000 0.841 40 D CB -0.214 40.548 40.800 -0.063 0.000 0.953 40 D HN 0.147 nan 8.370 nan 0.000 0.478 41 S N -1.205 114.488 115.700 -0.011 0.000 2.406 41 S HA -0.014 4.457 4.470 0.001 0.000 0.228 41 S C 1.982 176.554 174.600 -0.046 0.000 1.020 41 S CA 0.588 58.764 58.200 -0.040 0.000 0.965 41 S CB -0.250 62.910 63.200 -0.067 0.000 0.798 41 S HN 0.322 nan 8.310 nan 0.000 0.488 42 I N 0.955 121.509 120.570 -0.028 0.000 2.235 42 I HA -0.072 4.099 4.170 0.001 0.000 0.241 42 I C 2.169 178.268 176.117 -0.030 0.000 1.085 42 I CA 0.826 62.103 61.300 -0.038 0.000 1.378 42 I CB -0.329 37.652 38.000 -0.031 0.000 1.076 42 I HN 0.268 nan 8.210 nan 0.000 0.415 43 L N 0.484 121.696 121.223 -0.019 0.000 2.079 43 L HA -0.217 4.123 4.340 0.001 0.000 0.210 43 L C 1.315 178.182 176.870 -0.006 0.000 1.081 43 L CA 1.549 56.381 54.840 -0.014 0.000 0.752 43 L CB -0.406 41.647 42.059 -0.010 0.000 0.896 43 L HN 0.467 nan 8.230 nan 0.000 0.433 44 N N -2.106 116.593 118.700 -0.002 0.000 1.986 44 N HA 0.041 4.781 4.740 0.001 0.000 0.227 44 N C 1.294 176.815 175.510 0.017 0.000 1.387 44 N CA 0.664 53.721 53.050 0.012 0.000 0.810 44 N CB 0.942 39.440 38.487 0.019 0.000 1.140 44 N HN 0.178 nan 8.380 nan 0.000 0.504 45 G N 0.900 109.700 108.800 -0.001 0.000 3.189 45 G HA2 0.024 3.984 3.960 0.001 0.000 0.225 45 G HA3 0.024 3.984 3.960 0.001 0.000 0.225 45 G C 0.277 175.159 174.900 -0.031 0.000 1.159 45 G CA -0.113 44.980 45.100 -0.011 0.000 0.763 45 G HN 0.175 nan 8.290 nan 0.000 0.549 46 N N -0.099 118.595 118.700 -0.010 0.000 2.725 46 N HA -0.215 4.525 4.740 0.001 0.000 0.249 46 N C 0.872 176.353 175.510 -0.047 0.000 1.103 46 N CA 0.993 54.047 53.050 0.007 0.000 0.707 46 N CB -1.091 37.447 38.487 0.085 0.000 1.043 46 N HN 0.562 nan 8.380 nan 0.000 0.553 47 R N -3.343 117.095 120.500 -0.104 0.000 3.770 47 R HA -0.214 4.126 4.340 0.001 0.000 0.305 47 R C -0.600 175.508 176.300 -0.320 0.000 1.184 47 R CA 1.130 57.129 56.100 -0.168 0.000 0.823 47 R CB -1.853 28.376 30.300 -0.117 0.000 1.285 47 R HN 0.496 nan 8.270 nan 0.000 0.499 48 A N 0.373 122.936 122.820 -0.427 0.000 2.363 48 A HA 0.578 4.899 4.320 0.001 0.000 0.296 48 A C 0.016 177.304 177.584 -0.494 0.000 1.237 48 A CA -0.532 51.071 52.037 -0.723 0.000 0.773 48 A CB 1.129 19.171 19.000 -1.597 0.000 1.153 48 A HN 0.025 nan 8.150 nan 0.000 0.473 49 V N 3.164 122.838 119.914 -0.400 0.000 2.607 49 V HA 0.303 4.423 4.120 0.001 0.000 0.289 49 V C -0.077 176.016 176.094 -0.003 0.000 1.053 49 V CA -0.403 61.803 62.300 -0.157 0.000 0.996 49 V CB 1.244 33.010 31.823 -0.094 0.000 0.995 49 V HN 0.708 nan 8.190 nan 0.000 0.476 50 I N 5.297 125.930 120.570 0.105 0.000 2.353 50 I HA 0.482 4.653 4.170 0.001 0.000 0.293 50 I C -0.332 175.992 176.117 0.345 0.000 0.992 50 I CA -0.389 61.023 61.300 0.186 0.000 1.268 50 I CB 0.921 38.989 38.000 0.113 0.000 1.387 50 I HN 0.593 nan 8.210 nan 0.000 0.478 51 F N 4.373 124.441 119.950 0.197 0.000 2.578 51 F HA 0.813 5.341 4.527 0.001 0.000 0.311 51 F C -1.198 174.693 175.800 0.152 0.000 1.094 51 F CA -1.066 57.080 58.000 0.243 0.000 0.923 51 F CB 1.581 40.840 39.000 0.432 0.000 1.230 51 F HN 0.411 nan 8.300 nan 0.000 0.450 52 D N 2.099 122.450 120.400 -0.082 0.000 2.581 52 D HA 0.691 5.332 4.640 0.001 0.000 0.232 52 D C -1.465 174.593 176.300 -0.404 0.000 1.143 52 D CA -0.459 53.304 54.000 -0.394 0.000 0.881 52 D CB 2.705 43.319 40.800 -0.311 0.000 1.500 52 D HN 0.761 nan 8.370 nan 0.000 0.458 53 V N -0.443 119.076 119.914 -0.659 0.000 2.914 53 V HA 0.823 4.943 4.120 0.001 0.000 0.314 53 V C -1.454 174.060 176.094 -0.967 0.000 1.084 53 V CA -0.617 61.286 62.300 -0.661 0.000 0.963 53 V CB 1.471 33.047 31.823 -0.411 0.000 1.025 53 V HN 0.544 nan 8.190 nan 0.000 0.432 54 Y N 0.482 120.565 120.300 -0.362 0.000 2.492 54 Y HA 0.768 5.318 4.550 0.001 0.000 0.346 54 Y C -1.015 174.641 175.900 -0.407 0.000 0.997 54 Y CA -0.755 57.233 58.100 -0.187 0.000 1.025 54 Y CB 1.856 40.315 38.460 -0.002 0.000 1.263 54 Y HN 0.775 nan 8.280 nan 0.000 0.454 55 W N 1.417 122.842 121.300 0.209 0.000 2.689 55 W HA 0.425 5.085 4.660 0.001 0.000 0.340 55 W C -0.655 175.848 176.519 -0.026 0.000 1.060 55 W CA -0.661 56.761 57.345 0.128 0.000 1.218 55 W CB 1.233 30.828 29.460 0.225 0.000 1.410 55 W HN 0.333 nan 8.180 nan 0.000 0.528 56 D N 2.637 123.152 120.400 0.192 0.000 2.428 56 D HA 0.194 4.835 4.640 0.001 0.000 0.221 56 D C -0.254 175.942 176.300 -0.175 0.000 1.123 56 D CA -0.198 53.814 54.000 0.019 0.000 0.869 56 D CB 0.849 41.694 40.800 0.074 0.000 1.032 56 D HN 0.269 nan 8.370 nan 0.000 0.506 57 V N 1.704 121.310 119.914 -0.514 0.000 2.924 57 V HA 0.856 4.976 4.120 0.001 0.000 0.305 57 V C 0.464 176.197 176.094 -0.603 0.000 1.073 57 V CA -0.222 61.433 62.300 -1.075 0.000 1.098 57 V CB 1.247 32.289 31.823 -1.301 0.000 1.000 57 V HN 0.555 nan 8.190 nan 0.000 0.484 58 G N 2.635 111.109 108.800 -0.543 0.000 2.768 58 G HA2 0.585 4.545 3.960 0.001 0.000 0.297 58 G HA3 0.585 4.545 3.960 0.001 0.000 0.297 58 G C -1.218 173.586 174.900 -0.159 0.000 1.430 58 G CA -0.812 44.122 45.100 -0.276 0.000 1.030 58 G HN 0.702 nan 8.290 nan 0.000 0.553 67 K N 2.115 122.502 120.400 -0.022 0.000 2.189 67 K HA -0.127 4.194 4.320 0.001 0.000 0.207 67 K C 1.977 178.575 176.600 -0.003 0.000 1.046 67 K CA 2.392 58.689 56.287 0.018 0.000 0.928 67 K CB -0.730 31.793 32.500 0.038 0.000 0.720 67 K HN 0.952 nan 8.250 nan 0.000 0.458 68 T N -2.007 112.462 114.554 -0.142 0.000 3.219 68 T HA 0.031 4.381 4.350 0.001 0.000 0.249 68 T C 1.390 175.959 174.700 -0.218 0.000 1.099 68 T CA 0.682 62.568 62.100 -0.357 0.000 0.988 68 T CB -0.014 68.434 68.868 -0.700 0.000 0.999 68 T HN 0.110 nan 8.240 nan 0.000 0.550 69 S N 0.083 115.739 115.700 -0.073 0.000 2.593 69 S HA 0.273 4.743 4.470 0.001 0.000 0.217 69 S C 1.983 176.601 174.600 0.030 0.000 0.966 69 S CA 0.202 58.375 58.200 -0.045 0.000 0.914 69 S CB -0.472 62.698 63.200 -0.051 0.000 0.776 69 S HN 0.555 nan 8.310 nan 0.000 0.523 70 G N -0.056 108.816 108.800 0.120 0.000 2.744 70 G HA2 0.150 4.110 3.960 0.001 0.000 0.211 70 G HA3 0.150 4.110 3.960 0.001 0.000 0.211 70 G C -0.084 174.964 174.900 0.246 0.000 1.146 70 G CA -0.610 44.579 45.100 0.148 0.000 0.787 70 G HN 0.465 nan 8.290 nan 0.000 0.534 71 W N 1.918 123.214 121.300 -0.007 0.000 2.264 71 W HA 0.515 5.175 4.660 0.001 0.000 0.331 71 W C 0.239 176.921 176.519 0.271 0.000 1.364 71 W CA -0.433 56.965 57.345 0.089 0.000 1.253 71 W CB 0.524 29.970 29.460 -0.024 0.000 1.215 71 W HN -0.168 nan 8.180 nan 0.000 0.561 72 S N 3.346 119.386 115.700 0.565 0.000 2.482 72 S HA 0.267 4.738 4.470 0.001 0.000 0.303 72 S C -0.448 174.475 174.600 0.538 0.000 1.091 72 S CA -0.964 57.579 58.200 0.571 0.000 1.057 72 S CB 1.319 64.702 63.200 0.306 0.000 1.031 72 S HN 0.411 nan 8.310 nan 0.000 0.485 73 L N 4.444 125.831 121.223 0.272 0.000 2.752 73 L HA 0.068 4.409 4.340 0.001 0.000 0.251 73 L C 1.638 178.351 176.870 -0.261 0.000 1.436 73 L CA 0.382 54.904 54.840 -0.530 0.000 1.181 73 L CB -1.451 40.160 42.059 -0.747 0.000 1.414 73 L HN 0.849 nan 8.230 nan 0.000 0.448 74 S N 0.409 116.059 115.700 -0.084 0.000 2.393 74 S HA -0.166 4.304 4.470 0.001 0.000 0.234 74 S C 0.998 175.572 174.600 -0.043 0.000 1.064 74 S CA 1.428 59.632 58.200 0.007 0.000 1.088 74 S CB -0.378 62.870 63.200 0.080 0.000 0.939 74 S HN 0.668 nan 8.310 nan 0.000 0.448 75 S N -0.935 114.714 115.700 -0.084 0.000 2.595 75 S HA 0.752 5.222 4.470 0.001 0.000 0.281 75 S C -1.409 173.117 174.600 -0.124 0.000 1.117 75 S CA -0.698 57.389 58.200 -0.187 0.000 0.873 75 S CB 2.288 65.286 63.200 -0.336 0.000 1.108 75 S HN 0.268 nan 8.310 nan 0.000 0.477 76 V N 2.209 121.948 119.914 -0.291 0.000 2.569 76 V HA 0.464 4.585 4.120 0.001 0.000 0.301 76 V C -0.510 175.492 176.094 -0.154 0.000 1.044 76 V CA -0.675 61.555 62.300 -0.117 0.000 0.874 76 V CB 1.792 33.571 31.823 -0.072 0.000 1.002 76 V HN 0.767 nan 8.190 nan 0.000 0.424 77 K N 5.678 126.166 120.400 0.146 0.000 2.185 77 K HA 0.733 5.054 4.320 0.001 0.000 0.269 77 K C -1.522 175.224 176.600 0.244 0.000 0.987 77 K CA -0.596 55.819 56.287 0.213 0.000 0.865 77 K CB 1.198 33.995 32.500 0.494 0.000 1.090 77 K HN 0.622 nan 8.250 nan 0.000 0.450 78 L N 4.119 125.464 121.223 0.204 0.000 2.372 78 L HA 0.356 4.696 4.340 0.001 0.000 0.273 78 L C -0.896 176.121 176.870 0.246 0.000 0.989 78 L CA -0.539 54.439 54.840 0.230 0.000 0.841 78 L CB 1.780 43.902 42.059 0.105 0.000 1.225 78 L HN 0.808 nan 8.230 nan 0.000 0.414 79 S N 0.662 116.515 115.700 0.254 0.000 2.579 79 S HA 0.867 5.338 4.470 0.001 0.000 0.272 79 S C -0.496 174.205 174.600 0.168 0.000 1.141 79 S CA -0.510 57.823 58.200 0.221 0.000 0.843 79 S CB 2.487 65.831 63.200 0.241 0.000 1.122 79 S HN 0.571 nan 8.310 nan 0.000 0.468 80 T N -1.041 113.590 114.554 0.128 0.000 2.693 80 T HA 0.597 4.947 4.350 0.001 0.000 0.278 80 T C 1.055 175.828 174.700 0.122 0.000 0.994 80 T CA -0.495 61.659 62.100 0.089 0.000 1.033 80 T CB 1.206 70.096 68.868 0.037 0.000 1.342 80 T HN 0.699 nan 8.240 nan 0.000 0.538 81 R N 1.179 121.751 120.500 0.119 0.000 2.206 81 R HA -0.194 4.147 4.340 0.001 0.000 0.240 81 R C 1.817 178.219 176.300 0.171 0.000 1.117 81 R CA 2.895 59.102 56.100 0.180 0.000 0.915 81 R CB -1.445 28.933 30.300 0.129 0.000 0.888 81 R HN 0.730 nan 8.270 nan 0.000 0.432 82 N N -0.556 118.196 118.700 0.088 0.000 2.415 82 N HA 0.091 4.831 4.740 0.001 0.000 0.176 82 N C -0.053 175.464 175.510 0.011 0.000 1.042 82 N CA 0.736 53.814 53.050 0.047 0.000 0.902 82 N CB 0.357 38.835 38.487 -0.015 0.000 0.986 82 N HN 0.231 nan 8.380 nan 0.000 0.447 83 L N -0.786 120.430 121.223 -0.013 0.000 2.309 83 L HA 0.565 4.906 4.340 0.001 0.000 0.261 83 L C -0.808 176.190 176.870 0.213 0.000 1.021 83 L CA -0.912 53.905 54.840 -0.037 0.000 0.823 83 L CB 2.799 44.531 42.059 -0.545 0.000 1.366 83 L HN -0.169 nan 8.230 nan 0.000 0.423 84 C N 2.242 121.819 119.300 0.462 0.000 2.752 84 C HA 0.691 5.151 4.460 0.001 0.000 0.360 84 C C -1.440 173.825 174.990 0.458 0.000 1.081 84 C CA -0.420 58.848 59.018 0.418 0.000 1.272 84 C CB 1.222 29.158 27.740 0.325 0.000 1.754 84 C HN 0.666 nan 8.230 nan 0.000 0.483 85 L N 5.676 127.101 121.223 0.336 0.000 2.362 85 L HA 0.779 5.120 4.340 0.001 0.000 0.275 85 L C -1.279 175.676 176.870 0.142 0.000 0.998 85 L CA -0.211 54.708 54.840 0.133 0.000 0.820 85 L CB 1.408 43.523 42.059 0.094 0.000 1.270 85 L HN 0.683 nan 8.230 nan 0.000 0.415 86 F N 5.729 125.640 119.950 -0.066 0.000 2.460 86 F HA 0.596 5.124 4.527 0.001 0.000 0.341 86 F C -1.189 174.551 175.800 -0.100 0.000 1.130 86 F CA -0.564 57.406 58.000 -0.052 0.000 0.962 86 F CB 1.214 40.173 39.000 -0.069 0.000 1.171 86 F HN 0.272 nan 8.300 nan 0.000 0.436 87 L N 7.016 128.022 121.223 -0.363 0.000 2.294 87 L HA 0.534 4.874 4.340 0.001 0.000 0.283 87 L C -0.249 176.464 176.870 -0.261 0.000 1.015 87 L CA -0.746 53.947 54.840 -0.245 0.000 0.831 87 L CB 1.272 43.195 42.059 -0.226 0.000 1.217 87 L HN 0.503 nan 8.230 nan 0.000 0.420 88 R N 4.578 125.017 120.500 -0.101 0.000 2.254 88 R HA 0.575 4.916 4.340 0.001 0.000 0.318 88 R C -0.728 175.545 176.300 -0.045 0.000 1.031 88 R CA -0.554 55.520 56.100 -0.043 0.000 0.905 88 R CB 1.293 31.626 30.300 0.055 0.000 1.050 88 R HN 0.525 nan 8.270 nan 0.000 0.456 89 L N 4.271 125.476 121.223 -0.031 0.000 2.352 89 L HA 0.581 4.921 4.340 0.001 0.000 0.269 89 L C -1.646 175.290 176.870 0.111 0.000 1.034 89 L CA -2.128 52.717 54.840 0.007 0.000 0.806 89 L CB 0.913 42.963 42.059 -0.014 0.000 1.244 89 L HN 0.395 nan 8.230 nan 0.000 0.447 90 P HA 0.285 nan 4.420 nan 0.000 0.297 90 P C -1.490 175.954 177.300 0.240 0.000 1.307 90 P CA -0.646 62.566 63.100 0.187 0.000 0.773 90 P CB 1.301 33.130 31.700 0.214 0.000 1.265 91 K N 0.729 121.229 120.400 0.167 0.000 2.668 91 K HA 0.369 4.690 4.320 0.001 0.000 0.246 91 K C -2.197 174.440 176.600 0.062 0.000 0.976 91 K CA -1.282 55.077 56.287 0.121 0.000 0.902 91 K CB 0.954 33.514 32.500 0.100 0.000 1.172 91 K HN 0.421 nan 8.250 nan 0.000 0.452 92 P HA 0.385 nan 4.420 nan 0.000 0.284 92 P C -0.424 176.902 177.300 0.042 0.000 1.292 92 P CA -0.589 62.496 63.100 -0.025 0.000 0.800 92 P CB 0.484 32.128 31.700 -0.093 0.000 1.188 93 F N -0.490 119.422 119.950 -0.063 0.000 2.440 93 F HA 0.210 4.737 4.527 0.001 0.000 0.323 93 F C 1.562 177.208 175.800 -0.257 0.000 1.192 93 F CA -0.001 57.967 58.000 -0.053 0.000 1.252 93 F CB -0.337 38.724 39.000 0.101 0.000 1.214 93 F HN 0.222 nan 8.300 nan 0.000 0.578 94 H N -0.103 119.115 119.070 0.248 0.000 2.812 94 H HA 0.168 4.724 4.556 0.000 0.000 0.355 94 H C 0.395 175.778 175.328 0.091 0.000 1.207 94 H CA -0.560 55.565 56.048 0.129 0.000 1.217 94 H CB 1.289 31.097 29.762 0.077 0.000 1.874 94 H HN 0.393 nan 8.280 nan 0.000 0.581 95 D N 0.015 120.524 120.400 0.181 0.000 2.228 95 D HA -0.176 4.465 4.640 0.001 0.000 0.203 95 D C 1.455 177.792 176.300 0.062 0.000 0.988 95 D CA 1.331 55.382 54.000 0.086 0.000 0.864 95 D CB -0.301 40.535 40.800 0.062 0.000 0.928 95 D HN 0.663 nan 8.370 nan 0.000 0.469 96 N N 0.027 118.772 118.700 0.075 0.000 2.519 96 N HA -0.115 4.625 4.740 0.001 0.000 0.186 96 N C 1.565 177.084 175.510 0.015 0.000 1.062 96 N CA 0.282 53.353 53.050 0.035 0.000 0.910 96 N CB -0.222 38.278 38.487 0.022 0.000 0.958 96 N HN 0.189 nan 8.380 nan 0.000 0.445 97 L N -0.264 120.968 121.223 0.015 0.000 2.558 97 L HA 0.116 4.456 4.340 0.001 0.000 0.225 97 L C 1.806 178.773 176.870 0.162 0.000 1.128 97 L CA 0.056 54.893 54.840 -0.006 0.000 0.868 97 L CB -0.013 41.920 42.059 -0.210 0.000 1.006 97 L HN 0.028 nan 8.230 nan 0.000 0.454 98 K N 0.406 120.849 120.400 0.072 0.000 2.059 98 K HA -0.235 4.086 4.320 0.001 0.000 0.212 98 K C 1.471 178.161 176.600 0.149 0.000 1.050 98 K CA 1.640 57.949 56.287 0.037 0.000 0.927 98 K CB -0.630 31.854 32.500 -0.028 0.000 0.714 98 K HN 0.232 nan 8.250 nan 0.000 0.447 99 D N 0.355 120.812 120.400 0.095 0.000 2.265 99 D HA -0.131 4.510 4.640 0.001 0.000 0.208 99 D C 1.719 178.091 176.300 0.119 0.000 0.977 99 D CA 0.393 54.448 54.000 0.092 0.000 0.871 99 D CB -0.083 40.741 40.800 0.041 0.000 0.925 99 D HN 0.020 nan 8.370 nan 0.000 0.485 100 L N -0.685 120.612 121.223 0.123 0.000 2.072 100 L HA -0.113 4.227 4.340 0.001 0.000 0.205 100 L C 1.640 178.627 176.870 0.196 0.000 1.079 100 L CA 1.537 56.421 54.840 0.072 0.000 0.752 100 L CB -0.644 41.414 42.059 -0.002 0.000 0.906 100 L HN 0.027 nan 8.230 nan 0.000 0.436 101 Y N 0.157 120.520 120.300 0.106 0.000 2.165 101 Y HA -0.229 4.321 4.550 0.000 0.000 0.286 101 Y C 2.780 178.741 175.900 0.102 0.000 1.155 101 Y CA 1.858 60.032 58.100 0.123 0.000 1.164 101 Y CB -0.429 38.086 38.460 0.093 0.000 0.978 101 Y HN 0.148 nan 8.280 nan 0.000 0.513 102 R N -1.424 119.226 120.500 0.250 0.000 2.066 102 R HA -0.172 4.169 4.340 0.001 0.000 0.232 102 R C 2.186 178.563 176.300 0.128 0.000 1.131 102 R CA 1.621 57.809 56.100 0.147 0.000 0.955 102 R CB -0.831 29.533 30.300 0.107 0.000 0.851 102 R HN 0.285 nan 8.270 nan 0.000 0.432 103 F N 0.799 120.739 119.950 -0.017 0.000 2.095 103 F HA -0.181 4.346 4.527 0.000 0.000 0.298 103 F C 1.810 177.590 175.800 -0.033 0.000 1.104 103 F CA 1.464 59.437 58.000 -0.045 0.000 1.232 103 F CB -0.423 38.493 39.000 -0.139 0.000 0.987 103 F HN -0.101 nan 8.300 nan 0.000 0.475 104 F N -0.441 119.418 119.950 -0.151 0.000 2.494 104 F HA -0.156 4.371 4.527 0.000 0.000 0.298 104 F C 2.222 177.759 175.800 -0.439 0.000 1.106 104 F CA 0.494 58.054 58.000 -0.734 0.000 1.452 104 F CB -0.295 38.321 39.000 -0.639 0.000 1.085 104 F HN 0.085 nan 8.300 nan 0.000 0.569 105 A N -1.261 121.569 122.820 0.016 0.000 2.147 105 A HA 0.032 4.352 4.320 0.001 0.000 0.211 105 A C 1.326 178.928 177.584 0.030 0.000 1.160 105 A CA 0.172 52.227 52.037 0.029 0.000 0.781 105 A CB -0.409 18.614 19.000 0.038 0.000 0.842 105 A HN 0.135 nan 8.150 nan 0.000 0.475 106 S N 0.047 115.738 115.700 -0.016 0.000 2.558 106 S HA 0.053 4.523 4.470 0.001 0.000 0.291 106 S C 0.739 175.315 174.600 -0.039 0.000 1.306 106 S CA 0.194 58.319 58.200 -0.126 0.000 1.056 106 S CB 0.348 63.342 63.200 -0.344 0.000 0.836 106 S HN 0.444 nan 8.310 nan 0.000 0.504 107 K N 3.728 124.116 120.400 -0.020 0.000 2.358 107 K HA 0.196 4.516 4.320 0.001 0.000 0.197 107 K C 1.004 177.689 176.600 0.141 0.000 1.025 107 K CA 0.070 56.390 56.287 0.054 0.000 1.104 107 K CB 0.087 32.633 32.500 0.076 0.000 0.855 107 K HN 0.700 nan 8.250 nan 0.000 0.531 108 F N 1.184 121.054 119.950 -0.134 0.000 2.293 108 F HA -0.114 4.414 4.527 0.000 0.000 0.300 108 F C 1.166 176.842 175.800 -0.206 0.000 1.086 108 F CA -0.071 57.843 58.000 -0.143 0.000 1.375 108 F CB 0.497 39.410 39.000 -0.145 0.000 1.045 108 F HN -0.146 nan 8.300 nan 0.000 0.516 109 V N -3.583 116.258 119.914 -0.123 0.000 3.130 109 V HA 0.502 4.622 4.120 0.001 0.000 0.310 109 V C -0.452 175.376 176.094 -0.443 0.000 1.158 109 V CA -0.834 61.263 62.300 -0.339 0.000 1.029 109 V CB 1.431 32.922 31.823 -0.552 0.000 1.057 109 V HN -0.244 nan 8.190 nan 0.000 0.436 110 T N 2.492 116.759 114.554 -0.477 0.000 2.795 110 T HA 0.669 5.019 4.350 0.001 0.000 0.282 110 T C -0.845 173.540 174.700 -0.525 0.000 0.980 110 T CA 0.228 62.090 62.100 -0.396 0.000 1.012 110 T CB 0.574 69.219 68.868 -0.371 0.000 0.936 110 T HN 0.463 nan 8.240 nan 0.000 0.457 111 F N 2.549 122.420 119.950 -0.131 0.000 2.405 111 F HA 0.481 5.008 4.527 0.000 0.000 0.355 111 F C 0.161 176.107 175.800 0.243 0.000 1.121 111 F CA -0.789 57.164 58.000 -0.079 0.000 1.112 111 F CB 1.000 39.758 39.000 -0.404 0.000 1.126 111 F HN 0.178 nan 8.300 nan 0.000 0.481 112 V N 2.863 123.153 119.914 0.626 0.000 2.495 112 V HA 0.922 5.043 4.120 0.001 0.000 0.298 112 V C 0.136 176.391 176.094 0.269 0.000 1.031 112 V CA -0.668 61.916 62.300 0.474 0.000 0.871 112 V CB 1.314 33.249 31.823 0.186 0.000 0.988 112 V HN 0.905 nan 8.190 nan 0.000 0.432 113 G N 2.450 111.202 108.800 -0.080 0.000 2.698 113 G HA2 0.598 4.559 3.960 0.001 0.000 0.293 113 G HA3 0.598 4.559 3.960 0.001 0.000 0.293 113 G C -1.460 173.294 174.900 -0.244 0.000 1.437 113 G CA -0.609 44.185 45.100 -0.509 0.000 0.852 113 G HN 0.507 nan 8.290 nan 0.000 0.499 114 V N 2.048 121.834 119.914 -0.214 0.000 2.583 114 V HA 0.299 4.419 4.120 0.001 0.000 0.287 114 V C -0.042 175.982 176.094 -0.117 0.000 1.051 114 V CA -0.530 61.696 62.300 -0.122 0.000 1.010 114 V CB 1.232 32.998 31.823 -0.094 0.000 0.988 114 V HN 0.804 nan 8.190 nan 0.000 0.478 115 Q N 3.540 123.297 119.800 -0.071 0.000 2.382 115 Q HA -0.216 4.125 4.340 0.001 0.000 0.345 115 Q C 0.271 176.245 176.000 -0.043 0.000 1.281 115 Q CA 1.127 56.903 55.803 -0.045 0.000 1.011 115 Q CB -1.123 27.600 28.738 -0.026 0.000 1.113 115 Q HN 0.973 nan 8.270 nan 0.000 0.299 116 I N -2.967 117.590 120.570 -0.020 0.000 4.227 116 I HA 0.129 4.299 4.170 0.001 0.000 0.334 116 I C 1.623 177.759 176.117 0.033 0.000 1.341 116 I CA -0.404 60.908 61.300 0.020 0.000 1.123 116 I CB 0.178 38.225 38.000 0.079 0.000 1.097 116 I HN 0.108 nan 8.210 nan 0.000 0.399 117 E N 2.434 122.638 120.200 0.006 0.000 2.035 117 E HA -0.238 4.112 4.350 0.001 0.000 0.204 117 E C 1.822 178.398 176.600 -0.039 0.000 1.025 117 E CA 2.086 58.479 56.400 -0.011 0.000 0.835 117 E CB -0.015 29.674 29.700 -0.017 0.000 0.764 117 E HN 0.548 nan 8.360 nan 0.000 0.457 118 E N 0.645 120.802 120.200 -0.070 0.000 2.106 118 E HA -0.148 4.203 4.350 0.001 0.000 0.192 118 E C 1.796 178.307 176.600 -0.147 0.000 0.984 118 E CA 0.632 56.939 56.400 -0.156 0.000 0.806 118 E CB -0.286 29.281 29.700 -0.221 0.000 0.750 118 E HN 0.313 nan 8.360 nan 0.000 0.458 119 D N 1.140 121.531 120.400 -0.014 0.000 2.103 119 D HA -0.168 4.473 4.640 0.001 0.000 0.190 119 D C 2.288 178.693 176.300 0.175 0.000 0.997 119 D CA 0.938 55.054 54.000 0.193 0.000 0.833 119 D CB -0.369 40.591 40.800 0.266 0.000 0.961 119 D HN 0.173 nan 8.370 nan 0.000 0.447 120 L N 0.837 122.110 121.223 0.083 0.000 2.042 120 L HA -0.199 4.141 4.340 0.001 0.000 0.210 120 L C 2.164 179.042 176.870 0.014 0.000 1.076 120 L CA 1.065 55.928 54.840 0.039 0.000 0.749 120 L CB -0.449 41.622 42.059 0.021 0.000 0.893 120 L HN -0.090 nan 8.230 nan 0.000 0.432 121 D N 0.364 120.748 120.400 -0.027 0.000 2.087 121 D HA -0.179 4.461 4.640 0.001 0.000 0.192 121 D C 2.389 178.647 176.300 -0.069 0.000 0.993 121 D CA 1.319 55.281 54.000 -0.064 0.000 0.828 121 D CB -0.392 40.341 40.800 -0.113 0.000 0.968 121 D HN 0.200 nan 8.370 nan 0.000 0.448 122 L N 0.145 121.285 121.223 -0.139 0.000 2.012 122 L HA -0.183 4.157 4.340 0.001 0.000 0.210 122 L C 2.610 179.581 176.870 0.168 0.000 1.073 122 L CA 0.801 55.533 54.840 -0.180 0.000 0.748 122 L CB -0.489 41.145 42.059 -0.709 0.000 0.891 122 L HN 0.069 nan 8.230 nan 0.000 0.431 123 L N -0.589 120.841 121.223 0.345 0.000 2.046 123 L HA -0.215 4.126 4.340 0.001 0.000 0.208 123 L C 2.868 179.848 176.870 0.183 0.000 1.077 123 L CA 1.266 56.318 54.840 0.354 0.000 0.747 123 L CB -0.545 41.596 42.059 0.136 0.000 0.896 123 L HN 0.269 nan 8.230 nan 0.000 0.432 124 R N 0.678 121.229 120.500 0.085 0.000 2.070 124 R HA -0.198 4.142 4.340 0.001 0.000 0.233 124 R C 2.118 178.450 176.300 0.053 0.000 1.137 124 R CA 1.915 58.047 56.100 0.053 0.000 0.945 124 R CB -0.153 30.155 30.300 0.014 0.000 0.845 124 R HN 0.361 nan 8.270 nan 0.000 0.430 125 E N -0.238 119.973 120.200 0.019 0.000 2.106 125 E HA -0.114 4.236 4.350 0.001 0.000 0.192 125 E C 1.093 177.673 176.600 -0.034 0.000 0.984 125 E CA 1.205 57.594 56.400 -0.019 0.000 0.806 125 E CB 0.109 29.771 29.700 -0.064 0.000 0.750 125 E HN 0.443 nan 8.360 nan 0.000 0.458 126 N N -0.901 117.785 118.700 -0.024 0.000 2.205 126 N HA 0.046 4.786 4.740 0.001 0.000 0.201 126 N C 0.450 175.707 175.510 -0.421 0.000 1.128 126 N CA 0.435 53.381 53.050 -0.173 0.000 0.867 126 N CB 0.664 39.058 38.487 -0.154 0.000 0.996 126 N HN 0.232 nan 8.380 nan 0.000 0.503 127 H N -1.513 117.595 119.070 0.063 0.000 3.680 127 H HA 0.222 4.779 4.556 0.001 0.000 0.260 127 H C 0.700 176.179 175.328 0.252 0.000 1.183 127 H CA 0.487 56.596 56.048 0.102 0.000 1.159 127 H CB 1.066 30.901 29.762 0.121 0.000 1.567 127 H HN 0.165 nan 8.280 nan 0.000 0.648 128 G N 2.125 111.075 108.800 0.249 0.000 2.225 128 G HA2 -0.296 3.664 3.960 0.001 0.000 0.267 128 G HA3 -0.296 3.664 3.960 0.001 0.000 0.267 128 G C 0.138 175.269 174.900 0.385 0.000 1.024 128 G CA 0.603 45.852 45.100 0.247 0.000 0.784 128 G HN 0.378 nan 8.290 nan 0.000 0.507 129 L N 0.876 122.248 121.223 0.248 0.000 2.262 129 L HA 0.653 4.994 4.340 0.001 0.000 0.288 129 L C 0.062 176.877 176.870 -0.091 0.000 1.035 129 L CA -0.930 53.864 54.840 -0.076 0.000 0.820 129 L CB 1.206 42.906 42.059 -0.598 0.000 1.204 129 L HN -0.049 nan 8.230 nan 0.000 0.424 130 V N 6.571 126.463 119.914 -0.036 0.000 2.427 130 V HA 0.350 4.470 4.120 0.001 0.000 0.286 130 V C 0.297 176.300 176.094 -0.150 0.000 1.034 130 V CA -0.385 61.875 62.300 -0.068 0.000 0.893 130 V CB 1.754 33.581 31.823 0.007 0.000 0.982 130 V HN 0.573 nan 8.190 nan 0.000 0.452 131 I N 5.751 126.197 120.570 -0.205 0.000 2.310 131 I HA 0.368 4.539 4.170 0.001 0.000 0.287 131 I C 1.381 177.444 176.117 -0.090 0.000 1.073 131 I CA -0.304 60.838 61.300 -0.262 0.000 1.216 131 I CB 0.729 38.459 38.000 -0.450 0.000 1.415 131 I HN 0.631 nan 8.210 nan 0.000 0.480 132 R N 3.106 123.590 120.500 -0.027 0.000 2.148 132 R HA -0.066 4.275 4.340 0.001 0.000 0.227 132 R C 0.899 177.231 176.300 0.053 0.000 1.103 132 R CA 0.911 57.022 56.100 0.020 0.000 0.983 132 R CB -0.070 30.248 30.300 0.029 0.000 0.874 132 R HN 0.579 nan 8.270 nan 0.000 0.451 133 N N 0.378 119.140 118.700 0.104 0.000 2.841 133 N HA 0.271 5.011 4.740 0.001 0.000 0.257 133 N C -1.643 173.966 175.510 0.165 0.000 1.396 133 N CA -0.206 52.915 53.050 0.119 0.000 0.823 133 N CB 0.964 39.510 38.487 0.097 0.000 1.162 133 N HN 0.052 nan 8.380 nan 0.000 0.503 134 A N 1.862 124.761 122.820 0.133 0.000 2.354 134 A HA 0.801 5.121 4.320 0.001 0.000 0.321 134 A C -1.086 176.611 177.584 0.188 0.000 1.125 134 A CA -0.569 51.573 52.037 0.176 0.000 0.799 134 A CB 1.417 20.495 19.000 0.129 0.000 1.293 134 A HN 0.506 nan 8.150 nan 0.000 0.452 135 I N 0.741 121.463 120.570 0.253 0.000 2.752 135 I HA 0.351 4.521 4.170 0.001 0.000 0.295 135 I C -1.196 175.054 176.117 0.222 0.000 1.219 135 I CA -0.692 60.744 61.300 0.226 0.000 1.030 135 I CB 2.135 40.309 38.000 0.291 0.000 1.259 135 I HN 0.614 nan 8.210 nan 0.000 0.423 136 N N 5.875 124.657 118.700 0.137 0.000 2.401 136 N HA 0.099 4.840 4.740 0.001 0.000 0.255 136 N C 0.739 176.295 175.510 0.076 0.000 1.110 136 N CA 0.264 53.362 53.050 0.080 0.000 0.949 136 N CB 1.425 39.923 38.487 0.017 0.000 1.110 136 N HN 0.651 nan 8.380 nan 0.000 0.490 137 V N 4.416 124.384 119.914 0.090 0.000 2.343 137 V HA -0.107 4.013 4.120 0.001 0.000 0.247 137 V C 1.928 178.027 176.094 0.008 0.000 1.051 137 V CA 2.501 64.858 62.300 0.095 0.000 1.036 137 V CB -0.671 31.225 31.823 0.121 0.000 0.654 137 V HN 0.824 nan 8.190 nan 0.000 0.451 138 G N -1.005 107.777 108.800 -0.030 0.000 2.484 138 G HA2 -0.244 3.716 3.960 0.001 0.000 0.218 138 G HA3 -0.244 3.716 3.960 0.001 0.000 0.218 138 G C 1.517 176.355 174.900 -0.103 0.000 1.130 138 G CA 0.874 45.931 45.100 -0.072 0.000 0.784 138 G HN 0.521 nan 8.290 nan 0.000 0.543 139 K N 0.144 120.487 120.400 -0.095 0.000 2.062 139 K HA 0.075 4.395 4.320 0.001 0.000 0.205 139 K C 2.179 178.727 176.600 -0.087 0.000 1.051 139 K CA 0.811 57.027 56.287 -0.119 0.000 0.941 139 K CB -0.420 32.024 32.500 -0.095 0.000 0.719 139 K HN 0.224 nan 8.250 nan 0.000 0.440 140 L N 0.201 121.390 121.223 -0.057 0.000 2.240 140 L HA 0.212 4.552 4.340 0.001 0.000 0.211 140 L C 1.972 178.789 176.870 -0.088 0.000 1.106 140 L CA 1.633 56.432 54.840 -0.069 0.000 0.793 140 L CB -0.626 41.391 42.059 -0.070 0.000 0.927 140 L HN 0.206 nan 8.230 nan 0.000 0.446 141 A N -0.024 122.746 122.820 -0.083 0.000 1.908 141 A HA -0.149 4.171 4.320 0.001 0.000 0.218 141 A C 2.474 180.015 177.584 -0.073 0.000 1.181 141 A CA 1.893 53.880 52.037 -0.083 0.000 0.627 141 A CB -1.168 17.786 19.000 -0.076 0.000 0.818 141 A HN 0.573 nan 8.150 nan 0.000 0.445 142 A N -0.222 122.551 122.820 -0.078 0.000 1.851 142 A HA -0.221 4.099 4.320 0.001 0.000 0.216 142 A C 2.080 179.636 177.584 -0.047 0.000 1.195 142 A CA 2.022 54.021 52.037 -0.063 0.000 0.622 142 A CB -0.720 18.225 19.000 -0.092 0.000 0.831 142 A HN 0.684 nan 8.150 nan 0.000 0.444 143 E N -0.179 119.989 120.200 -0.054 0.000 2.077 143 E HA -0.068 4.282 4.350 0.001 0.000 0.193 143 E C 1.896 178.470 176.600 -0.043 0.000 0.989 143 E CA 1.059 57.434 56.400 -0.042 0.000 0.800 143 E CB -0.325 29.349 29.700 -0.043 0.000 0.746 143 E HN 0.493 nan 8.360 nan 0.000 0.452 144 A N 0.514 123.298 122.820 -0.059 0.000 2.234 144 A HA -0.115 4.205 4.320 0.001 0.000 0.216 144 A C 1.662 179.217 177.584 -0.048 0.000 1.167 144 A CA 1.151 53.149 52.037 -0.064 0.000 0.698 144 A CB -0.292 18.652 19.000 -0.094 0.000 0.779 144 A HN 0.242 nan 8.150 nan 0.000 0.475 145 R N -2.122 118.357 120.500 -0.034 0.000 2.531 145 R HA 0.297 4.637 4.340 0.001 0.000 0.316 145 R C 0.811 177.107 176.300 -0.006 0.000 0.955 145 R CA 0.329 56.419 56.100 -0.017 0.000 1.120 145 R CB 0.347 30.643 30.300 -0.007 0.000 1.361 145 R HN 0.543 nan 8.270 nan 0.000 0.534 146 G N 1.870 110.665 108.800 -0.008 0.000 2.333 146 G HA2 -0.250 3.711 3.960 0.001 0.000 0.296 146 G HA3 -0.250 3.711 3.960 0.001 0.000 0.296 146 G C -0.156 174.751 174.900 0.011 0.000 1.059 146 G CA 0.829 45.929 45.100 0.000 0.000 1.050 146 G HN 0.243 nan 8.290 nan 0.000 0.508 147 T N 0.399 114.961 114.554 0.013 0.000 3.365 147 T HA 0.285 4.636 4.350 0.001 0.000 0.290 147 T C 1.607 176.325 174.700 0.029 0.000 0.941 147 T CA -0.313 61.804 62.100 0.029 0.000 1.522 147 T CB 0.322 69.211 68.868 0.034 0.000 0.865 147 T HN 0.279 nan 8.240 nan 0.000 0.572 148 L N 0.464 121.712 121.223 0.042 0.000 2.211 148 L HA -0.122 4.218 4.340 0.001 0.000 0.216 148 L C 2.490 179.425 176.870 0.109 0.000 1.092 148 L CA 1.069 55.947 54.840 0.063 0.000 0.767 148 L CB -0.600 41.513 42.059 0.090 0.000 0.894 148 L HN 0.437 nan 8.230 nan 0.000 0.437 149 V N 0.051 120.040 119.914 0.125 0.000 3.217 149 V HA -0.064 4.056 4.120 0.001 0.000 0.264 149 V C 2.090 178.249 176.094 0.109 0.000 1.135 149 V CA 0.813 63.232 62.300 0.199 0.000 1.142 149 V CB -0.068 31.848 31.823 0.156 0.000 0.754 149 V HN 0.367 nan 8.190 nan 0.000 0.484 150 L N 0.163 121.395 121.223 0.016 0.000 2.353 150 L HA -0.145 4.196 4.340 0.001 0.000 0.220 150 L C 2.408 179.208 176.870 -0.117 0.000 1.133 150 L CA 1.890 56.705 54.840 -0.041 0.000 0.798 150 L CB -0.507 41.522 42.059 -0.050 0.000 0.922 150 L HN 0.504 nan 8.230 nan 0.000 0.445 151 E N 0.749 120.820 120.200 -0.216 0.000 2.150 151 E HA -0.180 4.170 4.350 0.001 0.000 0.193 151 E C 0.630 176.851 176.600 -0.631 0.000 0.985 151 E CA 1.000 57.104 56.400 -0.493 0.000 0.814 151 E CB 0.135 29.357 29.700 -0.797 0.000 0.752 151 E HN 0.421 nan 8.360 nan 0.000 0.466 152 F N 1.264 121.205 119.950 -0.016 0.000 2.975 152 F HA 0.336 4.863 4.527 0.001 0.000 0.311 152 F C -0.350 175.437 175.800 -0.021 0.000 1.239 152 F CA -0.185 57.805 58.000 -0.016 0.000 1.282 152 F CB 0.322 39.314 39.000 -0.012 0.000 1.071 152 F HN -0.113 nan 8.300 nan 0.000 0.516 153 L N 0.004 121.252 121.223 0.042 0.000 2.334 153 L HA 0.664 5.004 4.340 0.001 0.000 0.276 153 L C 0.890 177.759 176.870 -0.001 0.000 1.014 153 L CA -1.065 53.790 54.840 0.024 0.000 0.815 153 L CB 1.598 43.648 42.059 -0.015 0.000 1.268 153 L HN 0.267 nan 8.230 nan 0.000 0.428 154 G N 0.509 109.308 108.800 -0.000 0.000 2.636 154 G HA2 0.196 4.156 3.960 0.001 0.000 0.246 154 G HA3 0.196 4.156 3.960 0.001 0.000 0.246 154 G C 0.863 175.741 174.900 -0.037 0.000 1.216 154 G CA -0.198 44.890 45.100 -0.019 0.000 0.854 154 G HN 0.727 nan 8.290 nan 0.000 0.572 155 T N 0.283 114.810 114.554 -0.046 0.000 2.685 155 T HA -0.215 4.136 4.350 0.001 0.000 0.268 155 T C 2.434 177.105 174.700 -0.049 0.000 1.034 155 T CA 1.434 63.505 62.100 -0.049 0.000 1.149 155 T CB -0.136 68.704 68.868 -0.048 0.000 0.860 155 T HN 0.486 nan 8.240 nan 0.000 0.449 156 R N 1.289 121.758 120.500 -0.052 0.000 2.062 156 R HA -0.091 4.250 4.340 0.001 0.000 0.231 156 R C 2.355 178.624 176.300 -0.051 0.000 1.136 156 R CA 2.126 58.194 56.100 -0.053 0.000 0.948 156 R CB -0.610 29.651 30.300 -0.065 0.000 0.845 156 R HN 0.488 nan 8.270 nan 0.000 0.430 157 E N 0.540 120.713 120.200 -0.045 0.000 2.058 157 E HA -0.201 4.149 4.350 0.001 0.000 0.194 157 E C 2.114 178.660 176.600 -0.090 0.000 0.997 157 E CA 1.451 57.836 56.400 -0.024 0.000 0.801 157 E CB -0.407 29.289 29.700 -0.006 0.000 0.746 157 E HN 0.243 nan 8.360 nan 0.000 0.450 158 L N 0.675 121.843 121.223 -0.092 0.000 1.997 158 L HA -0.236 4.104 4.340 0.001 0.000 0.216 158 L C 2.262 179.037 176.870 -0.158 0.000 1.074 158 L CA 2.601 57.370 54.840 -0.118 0.000 0.763 158 L CB -1.094 40.916 42.059 -0.083 0.000 0.890 158 L HN 0.241 nan 8.230 nan 0.000 0.434 159 A N -1.453 121.293 122.820 -0.123 0.000 1.883 159 A HA -0.325 3.995 4.320 0.001 0.000 0.217 159 A C 2.398 179.868 177.584 -0.189 0.000 1.186 159 A CA 1.917 53.875 52.037 -0.133 0.000 0.624 159 A CB -1.301 17.646 19.000 -0.089 0.000 0.822 159 A HN 0.800 nan 8.150 nan 0.000 0.444 160 H N -0.365 118.514 119.070 -0.318 0.000 2.289 160 H HA -0.123 4.434 4.556 0.001 0.000 0.296 160 H C 2.023 176.701 175.328 -1.083 0.000 1.091 160 H CA 1.806 57.562 56.048 -0.485 0.000 1.274 160 H CB -0.036 29.489 29.762 -0.395 0.000 1.364 160 H HN 0.422 nan 8.280 nan 0.000 0.490 161 R N 0.041 119.846 120.500 -1.159 0.000 2.307 161 R HA 0.012 4.352 4.340 0.001 0.000 0.199 161 R C 1.843 177.746 176.300 -0.660 0.000 1.000 161 R CA 0.545 55.797 56.100 -1.414 0.000 1.023 161 R CB 0.557 30.472 30.300 -0.641 0.000 0.908 161 R HN 0.238 nan 8.270 nan 0.000 0.473 162 V N -0.329 119.323 119.914 -0.436 0.000 3.455 162 V HA 0.044 4.164 4.120 0.001 0.000 0.250 162 V C 1.553 177.660 176.094 0.021 0.000 1.230 162 V CA 0.742 62.984 62.300 -0.096 0.000 1.105 162 V CB 0.309 32.073 31.823 -0.098 0.000 0.850 162 V HN 0.168 nan 8.190 nan 0.000 0.461 163 L N -2.787 118.387 121.223 -0.081 0.000 2.685 163 L HA 0.277 4.617 4.340 0.001 0.000 0.235 163 L C 0.312 177.313 176.870 0.218 0.000 1.070 163 L CA 0.097 54.970 54.840 0.056 0.000 0.888 163 L CB 0.183 42.216 42.059 -0.042 0.000 1.203 163 L HN 0.337 nan 8.230 nan 0.000 0.499 164 W N 1.570 122.869 121.300 -0.003 0.000 6.111 164 W HA -0.234 4.427 4.660 0.000 0.000 0.409 164 W C 0.883 177.461 176.519 0.097 0.000 1.586 164 W CA 0.296 57.666 57.345 0.042 0.000 1.027 164 W CB -2.091 27.355 29.460 -0.024 0.000 2.784 164 W HN 0.220 nan 8.180 nan 0.000 1.485 165 S N -1.934 113.912 115.700 0.244 0.000 2.713 165 S HA 0.520 4.990 4.470 0.001 0.000 0.296 165 S C -0.271 174.438 174.600 0.182 0.000 1.114 165 S CA -0.812 57.510 58.200 0.204 0.000 0.997 165 S CB 1.433 64.740 63.200 0.179 0.000 1.249 165 S HN 0.098 nan 8.310 nan 0.000 0.534 166 D N -0.146 120.342 120.400 0.145 0.000 2.352 166 D HA 0.307 4.947 4.640 0.001 0.000 0.245 166 D C -0.201 176.146 176.300 0.078 0.000 1.224 166 D CA -0.082 53.979 54.000 0.101 0.000 0.879 166 D CB -0.117 40.733 40.800 0.084 0.000 1.057 166 D HN 0.442 nan 8.370 nan 0.000 0.491 167 L N 3.461 124.704 121.223 0.033 0.000 2.872 167 L HA 0.324 4.664 4.340 0.001 0.000 0.245 167 L C 2.161 179.026 176.870 -0.009 0.000 1.211 167 L CA -0.348 54.497 54.840 0.009 0.000 1.013 167 L CB 0.524 42.559 42.059 -0.041 0.000 1.326 167 L HN 0.617 nan 8.230 nan 0.000 0.525 168 G N 0.217 109.019 108.800 0.002 0.000 2.476 168 G HA2 -0.373 3.587 3.960 0.001 0.000 0.218 168 G HA3 -0.373 3.587 3.960 0.001 0.000 0.218 168 G C 1.395 176.293 174.900 -0.003 0.000 1.164 168 G CA 0.946 46.045 45.100 -0.002 0.000 0.768 168 G HN 0.345 nan 8.290 nan 0.000 0.560 169 Q N -0.053 119.747 119.800 -0.000 0.000 2.050 169 Q HA -0.059 4.281 4.340 0.001 0.000 0.202 169 Q C 2.390 178.382 176.000 -0.012 0.000 0.980 169 Q CA 1.603 57.402 55.803 -0.007 0.000 0.840 169 Q CB -0.588 28.141 28.738 -0.016 0.000 0.898 169 Q HN 0.419 nan 8.270 nan 0.000 0.424 170 L N 0.374 121.590 121.223 -0.011 0.000 2.027 170 L HA -0.109 4.231 4.340 0.001 0.000 0.206 170 L C 1.510 178.369 176.870 -0.019 0.000 1.074 170 L CA 2.233 57.063 54.840 -0.016 0.000 0.745 170 L CB -0.894 41.161 42.059 -0.007 0.000 0.898 170 L HN 0.168 nan 8.230 nan 0.000 0.433 171 D N -0.920 119.465 120.400 -0.024 0.000 2.149 171 D HA -0.194 4.446 4.640 0.001 0.000 0.198 171 D C 2.429 178.722 176.300 -0.012 0.000 0.990 171 D CA 1.386 55.367 54.000 -0.031 0.000 0.839 171 D CB -0.127 40.645 40.800 -0.046 0.000 0.948 171 D HN 0.496 nan 8.370 nan 0.000 0.460 172 S N -0.451 115.247 115.700 -0.003 0.000 2.348 172 S HA -0.123 4.347 4.470 0.001 0.000 0.221 172 S C 2.090 176.705 174.600 0.025 0.000 1.033 172 S CA 0.883 59.089 58.200 0.009 0.000 1.010 172 S CB -0.300 62.904 63.200 0.008 0.000 0.891 172 S HN 0.216 nan 8.310 nan 0.000 0.442 173 I N 1.347 121.934 120.570 0.028 0.000 2.133 173 I HA -0.110 4.060 4.170 0.001 0.000 0.238 173 I C 2.373 178.553 176.117 0.106 0.000 1.074 173 I CA 1.529 62.869 61.300 0.066 0.000 1.342 173 I CB -0.512 37.524 38.000 0.059 0.000 1.053 173 I HN 0.358 nan 8.210 nan 0.000 0.404 174 E N 0.903 121.132 120.200 0.048 0.000 2.510 174 E HA -0.120 4.231 4.350 0.001 0.000 0.202 174 E C 1.465 178.082 176.600 0.029 0.000 1.072 174 E CA 0.573 56.975 56.400 0.004 0.000 0.883 174 E CB -0.080 29.563 29.700 -0.096 0.000 0.818 174 E HN 0.496 nan 8.360 nan 0.000 0.548 175 A N 1.426 124.277 122.820 0.051 0.000 2.348 175 A HA 0.030 4.350 4.320 0.001 0.000 0.224 175 A C 1.027 178.655 177.584 0.073 0.000 1.227 175 A CA -0.134 51.930 52.037 0.045 0.000 0.885 175 A CB 0.048 19.062 19.000 0.023 0.000 0.933 175 A HN 0.175 nan 8.150 nan 0.000 0.506 176 K N -1.979 118.491 120.400 0.116 0.000 3.147 176 K HA 0.052 4.372 4.320 0.001 0.000 0.190 176 K C 0.710 177.415 176.600 0.175 0.000 1.094 176 K CA -0.642 55.713 56.287 0.112 0.000 1.024 176 K CB -0.747 31.791 32.500 0.063 0.000 0.700 176 K HN 0.340 nan 8.250 nan 0.000 0.424 177 W N 3.599 124.891 121.300 -0.013 0.000 2.286 177 W HA -0.388 4.273 4.660 0.000 0.000 0.341 177 W C 1.800 178.307 176.519 -0.020 0.000 1.359 177 W CA 2.777 60.112 57.345 -0.016 0.000 1.269 177 W CB 0.011 29.467 29.460 -0.006 0.000 1.123 177 W HN 0.557 nan 8.180 nan 0.000 0.467 178 E N 1.020 121.199 120.200 -0.035 0.000 2.219 178 E HA -0.236 4.115 4.350 0.001 0.000 0.198 178 E C 0.610 177.111 176.600 -0.165 0.000 0.998 178 E CA 1.589 57.876 56.400 -0.189 0.000 0.818 178 E CB -0.960 28.706 29.700 -0.057 0.000 0.741 178 E HN 0.324 nan 8.360 nan 0.000 0.477 179 K N 1.169 121.521 120.400 -0.080 0.000 2.758 179 K HA 0.486 4.806 4.320 0.001 0.000 0.250 179 K C -0.576 175.974 176.600 -0.084 0.000 1.268 179 K CA 0.221 56.467 56.287 -0.067 0.000 1.228 179 K CB 0.493 32.981 32.500 -0.020 0.000 1.715 179 K HN 0.195 nan 8.250 nan 0.000 0.334 180 A N 0.219 122.939 122.820 -0.166 0.000 2.513 180 A HA 0.573 4.894 4.320 0.001 0.000 0.296 180 A C -0.018 177.426 177.584 -0.232 0.000 1.052 180 A CA -0.701 51.233 52.037 -0.172 0.000 0.714 180 A CB 1.202 20.105 19.000 -0.163 0.000 1.279 180 A HN 0.420 nan 8.150 nan 0.000 0.397 181 G N 1.278 109.981 108.800 -0.161 0.000 2.588 181 G HA2 0.492 4.453 3.960 0.001 0.000 0.278 181 G HA3 0.492 4.453 3.960 0.001 0.000 0.278 181 G C -1.539 173.246 174.900 -0.191 0.000 1.307 181 G CA -1.104 43.900 45.100 -0.160 0.000 1.016 181 G HN 0.401 nan 8.290 nan 0.000 0.503 182 P HA -0.103 nan 4.420 nan 0.000 0.215 182 P C 1.883 179.091 177.300 -0.152 0.000 1.153 182 P CA 1.564 64.556 63.100 -0.180 0.000 0.853 182 P CB 0.153 31.770 31.700 -0.138 0.000 0.788 183 E N 0.663 120.809 120.200 -0.090 0.000 2.110 183 E HA -0.234 4.116 4.350 0.001 0.000 0.193 183 E C 1.819 178.411 176.600 -0.014 0.000 0.988 183 E CA 1.500 57.883 56.400 -0.027 0.000 0.804 183 E CB -0.924 28.782 29.700 0.010 0.000 0.745 183 E HN 0.200 nan 8.360 nan 0.000 0.458 184 E N 0.832 121.000 120.200 -0.054 0.000 2.152 184 E HA -0.106 4.244 4.350 0.001 0.000 0.192 184 E C 2.250 178.811 176.600 -0.065 0.000 0.983 184 E CA 1.141 57.508 56.400 -0.053 0.000 0.818 184 E CB 0.048 29.712 29.700 -0.060 0.000 0.758 184 E HN 0.367 nan 8.360 nan 0.000 0.467 185 Q N -0.368 119.360 119.800 -0.119 0.000 2.119 185 Q HA -0.142 4.198 4.340 0.001 0.000 0.201 185 Q C 2.237 178.171 176.000 -0.110 0.000 0.972 185 Q CA 1.092 56.859 55.803 -0.060 0.000 0.847 185 Q CB -0.176 28.430 28.738 -0.220 0.000 0.903 185 Q HN 0.287 nan 8.270 nan 0.000 0.433 186 L N 1.401 122.508 121.223 -0.194 0.000 2.046 186 L HA -0.204 4.136 4.340 0.001 0.000 0.208 186 L C 2.242 179.015 176.870 -0.162 0.000 1.077 186 L CA 2.007 56.737 54.840 -0.183 0.000 0.747 186 L CB -0.542 41.471 42.059 -0.077 0.000 0.896 186 L HN 0.205 nan 8.230 nan 0.000 0.432 187 E N -0.302 119.728 120.200 -0.283 0.000 2.049 187 E HA -0.295 4.055 4.350 0.001 0.000 0.198 187 E C 2.090 178.437 176.600 -0.422 0.000 1.007 187 E CA 1.597 57.544 56.400 -0.754 0.000 0.809 187 E CB -0.314 28.973 29.700 -0.687 0.000 0.749 187 E HN 0.627 nan 8.360 nan 0.000 0.450 188 A N 1.124 123.837 122.820 -0.179 0.000 1.902 188 A HA -0.128 4.192 4.320 0.001 0.000 0.217 188 A C 2.423 179.989 177.584 -0.031 0.000 1.181 188 A CA 2.054 54.047 52.037 -0.074 0.000 0.623 188 A CB -0.961 18.054 19.000 0.025 0.000 0.818 188 A HN 0.467 nan 8.150 nan 0.000 0.443 189 A N 0.021 122.837 122.820 -0.006 0.000 1.851 189 A HA 0.080 4.401 4.320 0.001 0.000 0.216 189 A C 2.579 180.230 177.584 0.111 0.000 1.195 189 A CA 2.596 54.689 52.037 0.092 0.000 0.622 189 A CB -1.308 17.739 19.000 0.079 0.000 0.831 189 A HN 1.188 nan 8.150 nan 0.000 0.444 190 A N -0.444 122.415 122.820 0.064 0.000 1.908 190 A HA -0.141 4.179 4.320 0.001 0.000 0.218 190 A C 2.152 179.803 177.584 0.112 0.000 1.181 190 A CA 1.740 53.850 52.037 0.121 0.000 0.627 190 A CB -0.653 18.434 19.000 0.145 0.000 0.818 190 A HN 0.518 nan 8.150 nan 0.000 0.445 191 I N -0.601 119.974 120.570 0.008 0.000 2.493 191 I HA -0.210 3.960 4.170 0.001 0.000 0.254 191 I C 2.400 178.602 176.117 0.141 0.000 1.160 191 I CA 1.052 62.400 61.300 0.080 0.000 1.445 191 I CB -0.308 37.680 38.000 -0.019 0.000 1.086 191 I HN 0.458 nan 8.210 nan 0.000 0.433 192 E N 0.697 120.955 120.200 0.095 0.000 2.038 192 E HA -0.203 4.148 4.350 0.001 0.000 0.195 192 E C 2.213 178.884 176.600 0.119 0.000 1.000 192 E CA 1.365 57.820 56.400 0.091 0.000 0.803 192 E CB -0.373 29.392 29.700 0.108 0.000 0.750 192 E HN 0.605 nan 8.360 nan 0.000 0.448 193 G N 0.943 109.840 108.800 0.162 0.000 2.604 193 G HA2 -0.314 3.646 3.960 0.001 0.000 0.216 193 G HA3 -0.314 3.646 3.960 0.001 0.000 0.216 193 G C 1.105 176.113 174.900 0.180 0.000 1.265 193 G CA 0.851 46.054 45.100 0.172 0.000 0.804 193 G HN 0.416 nan 8.290 nan 0.000 0.579 194 W N 1.428 122.766 121.300 0.063 0.000 2.235 194 W HA -0.282 4.379 4.660 0.000 0.000 0.330 194 W C 2.445 178.995 176.519 0.051 0.000 1.329 194 W CA 2.443 59.822 57.345 0.056 0.000 1.337 194 W CB -0.704 28.783 29.460 0.045 0.000 1.115 194 W HN 0.178 nan 8.180 nan 0.000 0.491 195 L N -0.426 120.745 121.223 -0.086 0.000 2.012 195 L HA -0.310 4.030 4.340 0.001 0.000 0.210 195 L C 2.441 179.170 176.870 -0.235 0.000 1.073 195 L CA 1.425 56.082 54.840 -0.305 0.000 0.748 195 L CB -1.056 40.961 42.059 -0.070 0.000 0.891 195 L HN 0.018 nan 8.230 nan 0.000 0.431 196 I N -0.949 119.569 120.570 -0.087 0.000 2.252 196 I HA -0.198 3.973 4.170 0.001 0.000 0.245 196 I C 2.599 178.716 176.117 -0.001 0.000 1.102 196 I CA 1.068 62.352 61.300 -0.027 0.000 1.385 196 I CB -1.061 36.951 38.000 0.019 0.000 1.064 196 I HN 0.008 nan 8.210 nan 0.000 0.414 197 V N 1.676 121.574 119.914 -0.027 0.000 2.250 197 V HA -0.328 3.792 4.120 0.001 0.000 0.250 197 V C 2.322 178.399 176.094 -0.029 0.000 1.060 197 V CA 2.037 64.334 62.300 -0.004 0.000 1.030 197 V CB -0.700 31.114 31.823 -0.014 0.000 0.643 197 V HN 0.459 nan 8.190 nan 0.000 0.445 198 N N -0.401 118.157 118.700 -0.238 0.000 2.331 198 N HA -0.083 4.657 4.740 0.001 0.000 0.180 198 N C 1.709 177.146 175.510 -0.121 0.000 1.019 198 N CA 1.161 54.067 53.050 -0.240 0.000 0.881 198 N CB -0.103 38.078 38.487 -0.511 0.000 0.972 198 N HN 0.370 nan 8.380 nan 0.000 0.435 199 V N 0.908 120.762 119.914 -0.099 0.000 2.295 199 V HA -0.203 3.917 4.120 0.001 0.000 0.246 199 V C 2.183 178.282 176.094 0.008 0.000 1.049 199 V CA 1.365 63.634 62.300 -0.052 0.000 1.024 199 V CB -0.550 31.249 31.823 -0.040 0.000 0.648 199 V HN 0.500 nan 8.190 nan 0.000 0.447 200 W N 1.498 122.754 121.300 -0.074 0.000 2.333 200 W HA -0.214 4.446 4.660 0.000 0.000 0.316 200 W C 2.112 178.605 176.519 -0.043 0.000 1.215 200 W CA 2.241 59.559 57.345 -0.045 0.000 1.278 200 W CB -0.574 28.870 29.460 -0.026 0.000 1.154 200 W HN 0.354 nan 8.180 nan 0.000 0.486 201 D N 0.320 120.831 120.400 0.186 0.000 2.133 201 D HA -0.251 4.390 4.640 0.001 0.000 0.195 201 D C 1.980 178.245 176.300 -0.059 0.000 0.997 201 D CA 1.980 56.036 54.000 0.094 0.000 0.840 201 D CB -0.637 40.227 40.800 0.108 0.000 0.947 201 D HN 0.198 nan 8.370 nan 0.000 0.452 202 Q N 0.149 119.904 119.800 -0.074 0.000 2.050 202 Q HA -0.013 4.327 4.340 0.001 0.000 0.202 202 Q C 1.976 177.888 176.000 -0.148 0.000 0.980 202 Q CA 1.024 56.776 55.803 -0.086 0.000 0.840 202 Q CB -0.268 28.430 28.738 -0.067 0.000 0.898 202 Q HN 0.309 nan 8.270 nan 0.000 0.424 203 L N 0.609 121.694 121.223 -0.231 0.000 2.622 203 L HA -0.029 4.312 4.340 0.001 0.000 0.233 203 L C 2.204 178.820 176.870 -0.424 0.000 1.156 203 L CA 0.606 55.261 54.840 -0.309 0.000 0.866 203 L CB -0.667 41.175 42.059 -0.361 0.000 0.980 203 L HN 0.254 nan 8.230 nan 0.000 0.448 204 S N 0.246 115.697 115.700 -0.414 0.000 2.363 204 S HA -0.273 4.197 4.470 0.001 0.000 0.218 204 S C 1.407 175.895 174.600 -0.187 0.000 1.035 204 S CA 1.681 59.673 58.200 -0.347 0.000 1.043 204 S CB -0.337 62.782 63.200 -0.135 0.000 0.986 204 S HN 0.454 nan 8.310 nan 0.000 0.423 205 D N 1.098 121.430 120.400 -0.114 0.000 2.559 205 D HA 0.307 4.947 4.640 0.001 0.000 0.234 205 D C 0.279 176.536 176.300 -0.072 0.000 1.226 205 D CA -0.277 53.679 54.000 -0.073 0.000 0.830 205 D CB 0.181 40.958 40.800 -0.037 0.000 1.028 205 D HN 0.523 nan 8.370 nan 0.000 0.492 206 E N 0.000 120.142 120.200 -0.096 0.000 2.725 206 E HA 0.000 4.350 4.350 0.001 0.000 0.291 206 E CA 0.000 56.353 56.400 -0.078 0.000 0.976 206 E CB 0.000 29.645 29.700 -0.091 0.000 0.812 206 E HN 0.000 nan 8.360 nan 0.000 0.440