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 3md2_1_C DATA FIRST_RESID 4 DATA SEQUENCE LTEVETYVLS IIPSGPLKAE IAQRLESVFA GKNTDLEALM EWLKTRPILS DATA SEQUENCE PLTKGILGFV FTLTXXXXXX XXXRRFVQNA LNXXXDPNNM DRAVKLYKKL DATA SEQUENCE KREITFHGAK EVSLSYSTGA LASCMGLIYN RMGTVTTEAA FGLVCATCEQ DATA SEQUENCE IADS 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 4 L HA 0.000 nan 4.340 nan 0.000 0.249 4 L C 0.000 176.772 176.870 -0.164 0.000 1.165 4 L CA 0.000 54.400 54.840 -0.734 0.000 0.813 4 L CB 0.000 41.333 42.059 -1.209 0.000 0.961 5 T N 0.349 114.812 114.554 -0.153 0.000 2.833 5 T HA -0.181 4.169 4.350 0.000 0.000 0.269 5 T C 1.473 176.164 174.700 -0.015 0.000 1.054 5 T CA 2.492 64.588 62.100 -0.007 0.000 1.135 5 T CB 0.107 68.957 68.868 -0.030 0.000 0.869 5 T HN 0.468 nan 8.240 nan 0.000 0.466 6 E N -0.084 120.052 120.200 -0.108 0.000 2.015 6 E HA -0.082 4.268 4.350 0.000 0.000 0.191 6 E C 2.227 178.911 176.600 0.141 0.000 0.991 6 E CA 1.312 57.703 56.400 -0.015 0.000 0.802 6 E CB -0.490 29.120 29.700 -0.150 0.000 0.759 6 E HN 0.242 nan 8.360 nan 0.000 0.447 7 V N 1.553 121.526 119.914 0.098 0.000 2.277 7 V HA -0.389 3.731 4.120 0.000 0.000 0.255 7 V C 2.479 178.751 176.094 0.296 0.000 1.074 7 V CA 2.530 64.999 62.300 0.282 0.000 1.058 7 V CB -0.740 31.256 31.823 0.289 0.000 0.656 7 V HN 0.468 nan 8.190 nan 0.000 0.449 8 E N -0.274 120.071 120.200 0.240 0.000 2.049 8 E HA -0.317 4.033 4.350 0.000 0.000 0.198 8 E C 2.305 178.979 176.600 0.123 0.000 1.007 8 E CA 2.234 58.750 56.400 0.193 0.000 0.809 8 E CB -0.325 29.475 29.700 0.166 0.000 0.749 8 E HN 0.720 nan 8.360 nan 0.000 0.450 9 T N -1.503 113.093 114.554 0.070 0.000 2.915 9 T HA -0.167 4.183 4.350 0.000 0.000 0.269 9 T C 1.641 176.317 174.700 -0.041 0.000 1.071 9 T CA 1.225 63.310 62.100 -0.024 0.000 1.132 9 T CB -0.399 68.408 68.868 -0.102 0.000 0.878 9 T HN 0.266 nan 8.240 nan 0.000 0.479 10 Y N 1.062 121.415 120.300 0.089 0.000 2.220 10 Y HA 0.081 4.631 4.550 0.000 0.000 0.291 10 Y C 2.794 178.742 175.900 0.079 0.000 1.129 10 Y CA 0.789 58.943 58.100 0.090 0.000 1.161 10 Y CB -0.614 37.918 38.460 0.120 0.000 0.997 10 Y HN 0.079 nan 8.280 nan 0.000 0.522 11 V N 0.113 120.174 119.914 0.244 0.000 2.343 11 V HA -0.306 3.814 4.120 0.000 0.000 0.247 11 V C 2.245 178.399 176.094 0.099 0.000 1.051 11 V CA 1.742 64.133 62.300 0.152 0.000 1.036 11 V CB -0.835 31.064 31.823 0.128 0.000 0.654 11 V HN 0.373 nan 8.190 nan 0.000 0.451 12 L N 0.966 122.237 121.223 0.081 0.000 2.201 12 L HA -0.116 4.224 4.340 0.000 0.000 0.212 12 L C 2.650 179.550 176.870 0.050 0.000 1.105 12 L CA 1.552 56.425 54.840 0.054 0.000 0.775 12 L CB -0.771 41.309 42.059 0.036 0.000 0.913 12 L HN 0.558 nan 8.230 nan 0.000 0.440 13 S N 0.795 116.529 115.700 0.056 0.000 2.442 13 S HA -0.141 4.329 4.470 0.000 0.000 0.236 13 S C 1.691 176.327 174.600 0.059 0.000 1.007 13 S CA 0.939 59.168 58.200 0.049 0.000 0.965 13 S CB -0.646 62.584 63.200 0.050 0.000 0.773 13 S HN 0.648 nan 8.310 nan 0.000 0.504 14 I N -1.864 118.747 120.570 0.068 0.000 3.875 14 I HA 0.486 4.656 4.170 0.000 0.000 0.329 14 I C -0.219 175.924 176.117 0.044 0.000 1.295 14 I CA -0.405 60.928 61.300 0.055 0.000 1.129 14 I CB -0.110 37.924 38.000 0.057 0.000 1.008 14 I HN 0.100 nan 8.210 nan 0.000 0.413 15 I N 4.471 125.068 120.570 0.045 0.000 2.307 15 I HA 0.295 4.465 4.170 0.000 0.000 0.289 15 I C -1.447 174.691 176.117 0.036 0.000 1.021 15 I CA -1.690 59.636 61.300 0.043 0.000 1.224 15 I CB 1.428 39.461 38.000 0.055 0.000 1.376 15 I HN -0.048 nan 8.210 nan 0.000 0.470 16 P HA -0.006 nan 4.420 nan 0.000 0.245 16 P C 1.225 178.538 177.300 0.022 0.000 1.212 16 P CA 0.488 63.601 63.100 0.023 0.000 0.774 16 P CB 0.567 32.277 31.700 0.017 0.000 0.999 17 S N 0.568 116.284 115.700 0.028 0.000 2.436 17 S HA 0.044 4.514 4.470 0.000 0.000 0.208 17 S C 1.584 176.199 174.600 0.024 0.000 1.063 17 S CA 1.609 59.825 58.200 0.026 0.000 1.120 17 S CB -0.960 62.261 63.200 0.036 0.000 1.053 17 S HN 0.289 nan 8.310 nan 0.000 0.407 18 G N 0.419 109.236 108.800 0.028 0.000 4.637 18 G HA2 0.429 4.389 3.960 0.000 0.000 0.294 18 G HA3 0.429 4.389 3.960 0.000 0.000 0.294 18 G C -2.246 172.680 174.900 0.043 0.000 1.215 18 G CA -0.465 44.657 45.100 0.037 0.000 0.943 18 G HN 0.396 nan 8.290 nan 0.000 0.572 19 P HA -0.036 nan 4.420 nan 0.000 0.217 19 P C 2.023 179.377 177.300 0.090 0.000 1.154 19 P CA -0.006 63.129 63.100 0.058 0.000 0.841 19 P CB 0.416 32.146 31.700 0.051 0.000 0.788 20 L N 0.136 121.413 121.223 0.090 0.000 2.127 20 L HA -0.131 4.209 4.340 0.000 0.000 0.211 20 L C 2.219 179.174 176.870 0.143 0.000 1.089 20 L CA 1.940 56.857 54.840 0.128 0.000 0.757 20 L CB -1.135 40.966 42.059 0.070 0.000 0.899 20 L HN -0.187 nan 8.230 nan 0.000 0.434 21 K N -0.888 119.568 120.400 0.093 0.000 2.025 21 K HA -0.085 4.235 4.320 0.000 0.000 0.207 21 K C 2.043 178.691 176.600 0.081 0.000 1.049 21 K CA 1.371 57.707 56.287 0.082 0.000 0.933 21 K CB -0.264 32.268 32.500 0.053 0.000 0.714 21 K HN 0.358 nan 8.250 nan 0.000 0.438 22 A N 0.984 123.845 122.820 0.069 0.000 1.898 22 A HA -0.177 4.143 4.320 0.000 0.000 0.216 22 A C 1.881 179.499 177.584 0.056 0.000 1.181 22 A CA 1.748 53.815 52.037 0.049 0.000 0.620 22 A CB -0.557 18.465 19.000 0.037 0.000 0.819 22 A HN 0.472 nan 8.150 nan 0.000 0.442 23 E N -0.317 119.944 120.200 0.103 0.000 2.085 23 E HA -0.197 4.154 4.350 0.000 0.000 0.194 23 E C 1.849 178.506 176.600 0.096 0.000 0.994 23 E CA 1.417 57.883 56.400 0.111 0.000 0.801 23 E CB -0.323 29.556 29.700 0.297 0.000 0.743 23 E HN 0.712 nan 8.360 nan 0.000 0.453 24 I N 0.918 121.615 120.570 0.211 0.000 2.233 24 I HA -0.222 3.948 4.170 0.000 0.000 0.243 24 I C 2.550 178.729 176.117 0.103 0.000 1.093 24 I CA 0.809 62.255 61.300 0.243 0.000 1.380 24 I CB -0.264 37.902 38.000 0.276 0.000 1.067 24 I HN 0.072 nan 8.210 nan 0.000 0.413 25 A N 0.063 122.910 122.820 0.045 0.000 1.883 25 A HA -0.321 3.999 4.320 0.000 0.000 0.217 25 A C 2.281 179.824 177.584 -0.068 0.000 1.186 25 A CA 2.026 54.050 52.037 -0.022 0.000 0.624 25 A CB -0.812 18.182 19.000 -0.011 0.000 0.822 25 A HN 0.471 nan 8.150 nan 0.000 0.444 26 Q N -0.784 118.985 119.800 -0.051 0.000 2.077 26 Q HA -0.221 4.119 4.340 0.000 0.000 0.206 26 Q C 2.359 178.288 176.000 -0.119 0.000 0.989 26 Q CA 2.017 57.770 55.803 -0.083 0.000 0.853 26 Q CB -0.085 28.605 28.738 -0.080 0.000 0.907 26 Q HN 0.679 nan 8.270 nan 0.000 0.418 27 R N -0.391 120.035 120.500 -0.122 0.000 2.090 27 R HA -0.052 4.288 4.340 0.000 0.000 0.228 27 R C 2.346 178.630 176.300 -0.027 0.000 1.110 27 R CA 0.933 56.944 56.100 -0.148 0.000 0.973 27 R CB -0.149 29.976 30.300 -0.293 0.000 0.869 27 R HN 0.277 nan 8.270 nan 0.000 0.440 28 L N 0.629 121.855 121.223 0.005 0.000 2.046 28 L HA -0.196 4.144 4.340 0.000 0.000 0.208 28 L C 2.095 178.514 176.870 -0.752 0.000 1.077 28 L CA 1.527 56.214 54.840 -0.254 0.000 0.747 28 L CB -0.308 41.472 42.059 -0.464 0.000 0.896 28 L HN 0.235 nan 8.230 nan 0.000 0.432 29 E N -0.351 119.545 120.200 -0.506 0.000 2.072 29 E HA -0.177 4.173 4.350 0.000 0.000 0.191 29 E C 2.307 178.851 176.600 -0.092 0.000 0.985 29 E CA 1.489 57.685 56.400 -0.341 0.000 0.801 29 E CB -0.059 29.544 29.700 -0.162 0.000 0.750 29 E HN 0.513 nan 8.360 nan 0.000 0.452 30 S N 0.359 116.009 115.700 -0.083 0.000 2.406 30 S HA -0.077 4.393 4.470 0.000 0.000 0.228 30 S C 2.184 176.796 174.600 0.020 0.000 1.020 30 S CA 0.637 58.819 58.200 -0.030 0.000 0.965 30 S CB -0.330 62.830 63.200 -0.067 0.000 0.798 30 S HN 0.025 nan 8.310 nan 0.000 0.488 31 V N 1.454 121.388 119.914 0.033 0.000 2.244 31 V HA -0.101 4.019 4.120 0.000 0.000 0.244 31 V C 2.337 178.594 176.094 0.272 0.000 1.042 31 V CA 1.809 64.187 62.300 0.129 0.000 1.006 31 V CB -1.133 30.803 31.823 0.188 0.000 0.641 31 V HN 0.358 nan 8.190 nan 0.000 0.446 32 F N 1.151 121.156 119.950 0.092 0.000 2.053 32 F HA -0.345 4.182 4.527 0.000 0.000 0.295 32 F C 2.414 178.234 175.800 0.034 0.000 1.102 32 F CA 1.792 59.832 58.000 0.068 0.000 1.225 32 F CB -1.582 37.446 39.000 0.046 0.000 0.961 32 F HN 0.194 nan 8.300 nan 0.000 0.495 33 A N -0.718 122.252 122.820 0.250 0.000 2.239 33 A HA 0.338 4.658 4.320 0.000 0.000 0.209 33 A C 1.955 179.587 177.584 0.081 0.000 1.171 33 A CA 0.999 53.112 52.037 0.127 0.000 0.768 33 A CB -1.295 17.758 19.000 0.089 0.000 0.790 33 A HN 0.937 nan 8.150 nan 0.000 0.478 34 G N -0.658 108.197 108.800 0.090 0.000 2.179 34 G HA2 -0.308 3.652 3.960 0.000 0.000 0.257 34 G HA3 -0.308 3.652 3.960 0.000 0.000 0.257 34 G C 0.908 175.827 174.900 0.032 0.000 1.010 34 G CA 0.923 46.057 45.100 0.056 0.000 0.736 34 G HN 0.540 nan 8.290 nan 0.000 0.513 35 K N -0.742 119.674 120.400 0.026 0.000 2.128 35 K HA 0.019 4.339 4.320 0.000 0.000 0.202 35 K C 0.859 177.451 176.600 -0.013 0.000 1.050 35 K CA 0.417 56.706 56.287 0.003 0.000 0.966 35 K CB 0.055 32.553 32.500 -0.004 0.000 0.759 35 K HN 0.283 nan 8.250 nan 0.000 0.454 36 N N 0.948 119.636 118.700 -0.021 0.000 2.426 36 N HA -0.001 4.739 4.740 0.000 0.000 0.257 36 N C -0.189 175.305 175.510 -0.027 0.000 1.002 36 N CA 0.315 53.337 53.050 -0.046 0.000 0.942 36 N CB 1.600 40.033 38.487 -0.090 0.000 1.112 36 N HN -0.075 nan 8.380 nan 0.000 0.499 37 T N 0.789 115.328 114.554 -0.025 0.000 3.044 37 T HA 0.108 4.458 4.350 0.000 0.000 0.260 37 T C -0.199 174.491 174.700 -0.016 0.000 1.019 37 T CA -0.175 61.919 62.100 -0.009 0.000 0.921 37 T CB -0.106 68.761 68.868 -0.002 0.000 1.053 37 T HN 0.316 nan 8.240 nan 0.000 0.533 38 D N 2.218 122.596 120.400 -0.036 0.000 2.563 38 D HA 0.130 4.770 4.640 0.000 0.000 0.222 38 D C 1.260 177.536 176.300 -0.040 0.000 1.145 38 D CA -0.387 53.593 54.000 -0.033 0.000 1.001 38 D CB 0.387 41.163 40.800 -0.040 0.000 1.049 38 D HN 0.243 nan 8.370 nan 0.000 0.515 39 L N 2.836 124.050 121.223 -0.017 0.000 2.079 39 L HA -0.133 4.207 4.340 0.000 0.000 0.210 39 L C 1.780 178.661 176.870 0.018 0.000 1.081 39 L CA 1.830 56.667 54.840 -0.004 0.000 0.752 39 L CB -0.112 41.966 42.059 0.032 0.000 0.896 39 L HN 0.228 nan 8.230 nan 0.000 0.433 40 E N 0.001 120.217 120.200 0.027 0.000 2.028 40 E HA -0.144 4.206 4.350 0.000 0.000 0.191 40 E C 2.241 178.869 176.600 0.047 0.000 0.988 40 E CA 1.392 57.821 56.400 0.048 0.000 0.799 40 E CB -0.563 29.160 29.700 0.039 0.000 0.755 40 E HN 0.596 nan 8.360 nan 0.000 0.447 41 A N 1.118 123.950 122.820 0.020 0.000 1.948 41 A HA -0.198 4.122 4.320 0.000 0.000 0.220 41 A C 2.259 179.868 177.584 0.042 0.000 1.177 41 A CA 1.501 53.552 52.037 0.023 0.000 0.636 41 A CB -0.617 18.375 19.000 -0.013 0.000 0.815 41 A HN 0.260 nan 8.150 nan 0.000 0.449 42 L N -1.082 120.130 121.223 -0.018 0.000 2.027 42 L HA -0.111 4.229 4.340 0.000 0.000 0.206 42 L C 2.437 179.364 176.870 0.096 0.000 1.074 42 L CA 1.919 56.720 54.840 -0.066 0.000 0.745 42 L CB -0.466 41.425 42.059 -0.281 0.000 0.898 42 L HN 0.298 nan 8.230 nan 0.000 0.433 43 M N -0.642 119.032 119.600 0.123 0.000 2.117 43 M HA -0.156 4.324 4.480 0.000 0.000 0.262 43 M C 2.130 178.540 176.300 0.182 0.000 1.065 43 M CA 1.435 56.890 55.300 0.258 0.000 1.114 43 M CB -1.120 31.657 32.600 0.295 0.000 1.361 43 M HN 0.288 nan 8.290 nan 0.000 0.408 44 E N -1.209 119.059 120.200 0.114 0.000 2.077 44 E HA -0.229 4.121 4.350 0.000 0.000 0.193 44 E C 1.757 178.377 176.600 0.033 0.000 0.989 44 E CA 1.123 57.541 56.400 0.030 0.000 0.800 44 E CB -0.633 29.093 29.700 0.045 0.000 0.746 44 E HN 0.694 nan 8.360 nan 0.000 0.452 45 W N 1.693 122.959 121.300 -0.058 0.000 2.354 45 W HA -0.218 4.442 4.660 0.000 0.000 0.315 45 W C 2.219 178.712 176.519 -0.043 0.000 1.206 45 W CA 1.630 58.943 57.345 -0.054 0.000 1.290 45 W CB -0.536 28.890 29.460 -0.056 0.000 1.152 45 W HN 0.125 nan 8.180 nan 0.000 0.489 46 L N 2.074 123.398 121.223 0.167 0.000 2.012 46 L HA -0.212 4.128 4.340 0.000 0.000 0.210 46 L C 2.575 179.311 176.870 -0.223 0.000 1.073 46 L CA 2.822 57.670 54.840 0.013 0.000 0.748 46 L CB -1.316 40.990 42.059 0.412 0.000 0.891 46 L HN 0.152 nan 8.230 nan 0.000 0.431 47 K N -1.093 119.063 120.400 -0.407 0.000 2.152 47 K HA -0.178 4.143 4.320 0.000 0.000 0.206 47 K C 1.397 177.708 176.600 -0.481 0.000 1.048 47 K CA 1.845 57.618 56.287 -0.858 0.000 0.933 47 K CB -0.280 31.524 32.500 -1.159 0.000 0.721 47 K HN 0.621 nan 8.250 nan 0.000 0.447 48 T N -0.982 113.350 114.554 -0.370 0.000 3.163 48 T HA 0.237 4.587 4.350 0.000 0.000 0.252 48 T C 0.200 174.706 174.700 -0.324 0.000 1.056 48 T CA -0.652 61.272 62.100 -0.293 0.000 0.947 48 T CB 0.029 68.761 68.868 -0.226 0.000 1.016 48 T HN -0.044 nan 8.240 nan 0.000 0.554 49 R N 3.282 123.543 120.500 -0.398 0.000 2.438 49 R HA 0.411 4.751 4.340 0.000 0.000 0.287 49 R C -2.231 173.933 176.300 -0.226 0.000 1.077 49 R CA -2.493 53.367 56.100 -0.399 0.000 1.034 49 R CB 0.213 30.215 30.300 -0.498 0.000 0.993 49 R HN 0.336 nan 8.270 nan 0.000 0.459 50 P HA 0.285 nan 4.420 nan 0.000 0.293 50 P C 0.764 178.015 177.300 -0.082 0.000 1.304 50 P CA -0.443 62.593 63.100 -0.107 0.000 0.767 50 P CB 0.987 32.636 31.700 -0.085 0.000 1.247 51 I N -4.623 115.916 120.570 -0.052 0.000 4.407 51 I HA -0.329 3.841 4.170 0.000 0.000 0.066 51 I C 0.577 176.680 176.117 -0.024 0.000 0.591 51 I CA 1.007 62.288 61.300 -0.032 0.000 1.050 51 I CB -1.619 36.366 38.000 -0.025 0.000 0.939 51 I HN 0.250 nan 8.210 nan 0.000 0.169 52 L N 3.406 124.611 121.223 -0.030 0.000 2.513 52 L HA 0.119 4.459 4.340 0.000 0.000 0.272 52 L C 1.150 178.016 176.870 -0.006 0.000 1.187 52 L CA 0.332 55.165 54.840 -0.012 0.000 0.895 52 L CB 0.407 42.460 42.059 -0.010 0.000 1.147 52 L HN 0.440 nan 8.230 nan 0.000 0.483 53 S N 3.165 118.867 115.700 0.003 0.000 2.573 53 S HA 0.154 4.624 4.470 0.000 0.000 0.277 53 S C -1.705 172.904 174.600 0.015 0.000 1.346 53 S CA -1.090 57.113 58.200 0.005 0.000 1.034 53 S CB 0.955 64.158 63.200 0.004 0.000 0.879 53 S HN 0.430 nan 8.310 nan 0.000 0.528 54 P HA -0.115 nan 4.420 nan 0.000 0.216 54 P C 1.695 179.010 177.300 0.026 0.000 1.153 54 P CA 0.731 63.853 63.100 0.036 0.000 0.858 54 P CB -0.017 31.700 31.700 0.028 0.000 0.789 55 L N -0.982 120.243 121.223 0.003 0.000 2.042 55 L HA -0.178 4.162 4.340 0.000 0.000 0.210 55 L C 1.883 178.745 176.870 -0.014 0.000 1.076 55 L CA 2.096 56.924 54.840 -0.019 0.000 0.749 55 L CB -0.968 41.077 42.059 -0.023 0.000 0.893 55 L HN 0.069 nan 8.230 nan 0.000 0.432 56 T N -0.663 113.895 114.554 0.006 0.000 2.821 56 T HA -0.182 4.168 4.350 0.000 0.000 0.267 56 T C 1.851 176.573 174.700 0.036 0.000 1.046 56 T CA 1.099 63.208 62.100 0.016 0.000 1.139 56 T CB -0.036 68.845 68.868 0.022 0.000 0.871 56 T HN 0.295 nan 8.240 nan 0.000 0.454 57 K N 0.588 121.026 120.400 0.064 0.000 2.063 57 K HA -0.060 4.260 4.320 0.000 0.000 0.208 57 K C 2.625 179.291 176.600 0.111 0.000 1.048 57 K CA 1.296 57.666 56.287 0.138 0.000 0.928 57 K CB -0.480 32.142 32.500 0.205 0.000 0.713 57 K HN 0.388 nan 8.250 nan 0.000 0.442 58 G N 1.216 110.024 108.800 0.014 0.000 2.408 58 G HA2 -0.212 3.748 3.960 0.000 0.000 0.217 58 G HA3 -0.212 3.748 3.960 0.000 0.000 0.217 58 G C 1.491 176.323 174.900 -0.115 0.000 1.150 58 G CA 0.554 45.581 45.100 -0.123 0.000 0.776 58 G HN 0.142 nan 8.290 nan 0.000 0.542 59 I N 0.110 120.642 120.570 -0.063 0.000 2.252 59 I HA -0.087 4.083 4.170 0.000 0.000 0.245 59 I C 2.684 178.806 176.117 0.008 0.000 1.102 59 I CA 0.584 61.860 61.300 -0.040 0.000 1.385 59 I CB -0.141 37.837 38.000 -0.036 0.000 1.064 59 I HN 0.117 nan 8.210 nan 0.000 0.414 60 L N 0.291 121.507 121.223 -0.012 0.000 2.046 60 L HA -0.134 4.206 4.340 0.000 0.000 0.208 60 L C 2.668 179.500 176.870 -0.063 0.000 1.077 60 L CA 1.605 56.378 54.840 -0.112 0.000 0.747 60 L CB -1.049 40.994 42.059 -0.027 0.000 0.896 60 L HN 0.310 nan 8.230 nan 0.000 0.432 61 G N -0.566 108.297 108.800 0.106 0.000 2.440 61 G HA2 -0.346 3.614 3.960 0.000 0.000 0.218 61 G HA3 -0.346 3.614 3.960 0.000 0.000 0.218 61 G C 1.517 176.466 174.900 0.082 0.000 1.154 61 G CA 0.806 45.996 45.100 0.150 0.000 0.767 61 G HN 0.315 nan 8.290 nan 0.000 0.552 62 F N 0.983 120.824 119.950 -0.182 0.000 2.075 62 F HA -0.106 4.421 4.527 0.000 0.000 0.297 62 F C 2.800 178.565 175.800 -0.059 0.000 1.113 62 F CA 1.582 59.496 58.000 -0.143 0.000 1.218 62 F CB -0.239 38.642 39.000 -0.198 0.000 0.984 62 F HN 0.007 nan 8.300 nan 0.000 0.472 63 V N 0.154 120.077 119.914 0.015 0.000 2.282 63 V HA -0.345 3.775 4.120 0.000 0.000 0.249 63 V C 2.258 178.342 176.094 -0.016 0.000 1.057 63 V CA 2.089 64.340 62.300 -0.082 0.000 1.032 63 V CB -0.904 30.873 31.823 -0.076 0.000 0.645 63 V HN 0.280 nan 8.190 nan 0.000 0.447 64 F N 0.835 120.845 119.950 0.098 0.000 2.102 64 F HA -0.148 4.379 4.527 0.000 0.000 0.298 64 F C 2.659 178.494 175.800 0.058 0.000 1.105 64 F CA 1.813 59.883 58.000 0.116 0.000 1.239 64 F CB -1.635 37.447 39.000 0.135 0.000 0.991 64 F HN 0.100 nan 8.300 nan 0.000 0.474 65 T N 0.500 115.178 114.554 0.208 0.000 2.803 65 T HA -0.183 4.167 4.350 0.000 0.000 0.269 65 T C 2.013 176.688 174.700 -0.042 0.000 1.052 65 T CA 1.061 63.216 62.100 0.092 0.000 1.136 65 T CB -0.441 68.506 68.868 0.131 0.000 0.864 65 T HN 0.021 nan 8.240 nan 0.000 0.467 66 L N 1.261 122.385 121.223 -0.164 0.000 2.068 66 L HA 0.121 4.461 4.340 0.000 0.000 0.204 66 L C 1.796 178.642 176.870 -0.040 0.000 1.076 66 L CA 1.316 55.987 54.840 -0.281 0.000 0.753 66 L CB -1.186 40.493 42.059 -0.634 0.000 0.910 66 L HN 0.375 nan 8.230 nan 0.000 0.439 78 R N 1.556 122.133 120.500 0.130 0.000 2.081 78 R HA -0.058 4.282 4.340 0.000 0.000 0.235 78 R C 1.944 178.301 176.300 0.095 0.000 1.131 78 R CA 2.137 58.304 56.100 0.111 0.000 0.960 78 R CB -0.426 29.952 30.300 0.129 0.000 0.856 78 R HN 0.573 nan 8.270 nan 0.000 0.436 79 F N -1.467 118.514 119.950 0.051 0.000 2.293 79 F HA -0.014 4.513 4.527 0.000 0.000 0.300 79 F C 1.514 177.314 175.800 -0.000 0.000 1.086 79 F CA 0.607 58.620 58.000 0.022 0.000 1.375 79 F CB -0.818 38.193 39.000 0.018 0.000 1.045 79 F HN -0.196 nan 8.300 nan 0.000 0.516 80 V N 0.621 120.062 119.914 -0.787 0.000 2.346 80 V HA -0.201 3.919 4.120 0.000 0.000 0.244 80 V C 2.546 178.428 176.094 -0.355 0.000 1.037 80 V CA 1.898 63.790 62.300 -0.680 0.000 1.029 80 V CB -0.952 30.300 31.823 -0.952 0.000 0.663 80 V HN 0.336 nan 8.190 nan 0.000 0.454 81 Q N 0.292 120.004 119.800 -0.148 0.000 2.061 81 Q HA -0.225 4.115 4.340 0.000 0.000 0.204 81 Q C 2.240 178.219 176.000 -0.035 0.000 0.984 81 Q CA 1.964 57.766 55.803 -0.001 0.000 0.846 81 Q CB -0.206 28.590 28.738 0.097 0.000 0.902 81 Q HN 0.608 nan 8.270 nan 0.000 0.421 82 N N -0.025 118.662 118.700 -0.023 0.000 2.188 82 N HA -0.091 4.649 4.740 0.000 0.000 0.184 82 N C 1.504 177.000 175.510 -0.023 0.000 1.018 82 N CA 1.225 54.272 53.050 -0.006 0.000 0.858 82 N CB -0.341 38.162 38.487 0.028 0.000 0.989 82 N HN 0.239 nan 8.380 nan 0.000 0.426 83 A N 1.339 124.134 122.820 -0.041 0.000 1.877 83 A HA -0.037 4.283 4.320 0.000 0.000 0.216 83 A C 2.332 179.870 177.584 -0.077 0.000 1.186 83 A CA 0.915 52.926 52.037 -0.043 0.000 0.620 83 A CB -0.772 18.206 19.000 -0.037 0.000 0.822 83 A HN 0.202 nan 8.150 nan 0.000 0.443 84 L N -0.263 120.886 121.223 -0.123 0.000 2.083 84 L HA -0.117 4.223 4.340 0.000 0.000 0.209 84 L C 1.117 177.927 176.870 -0.100 0.000 1.083 84 L CA 0.372 55.127 54.840 -0.142 0.000 0.752 84 L CB -0.663 41.276 42.059 -0.201 0.000 0.899 84 L HN 0.375 nan 8.230 nan 0.000 0.433 90 P HA -0.023 nan 4.420 nan 0.000 0.217 90 P C 0.797 178.096 177.300 -0.001 0.000 1.150 90 P CA 1.388 64.484 63.100 -0.006 0.000 0.832 90 P CB -0.116 31.582 31.700 -0.004 0.000 0.787 91 N N -0.442 118.260 118.700 0.003 0.000 2.104 91 N HA -0.155 4.585 4.740 0.000 0.000 0.190 91 N C 1.422 176.942 175.510 0.016 0.000 1.024 91 N CA 1.183 54.239 53.050 0.010 0.000 0.853 91 N CB -1.033 37.460 38.487 0.009 0.000 1.008 91 N HN 0.176 nan 8.380 nan 0.000 0.424 92 N N 1.116 119.821 118.700 0.008 0.000 2.166 92 N HA 0.000 4.740 4.740 0.000 0.000 0.186 92 N C 1.836 177.341 175.510 -0.008 0.000 1.019 92 N CA 0.750 53.803 53.050 0.006 0.000 0.856 92 N CB -0.221 38.261 38.487 -0.008 0.000 0.993 92 N HN 0.316 nan 8.380 nan 0.000 0.426 93 M N -0.042 119.549 119.600 -0.015 0.000 2.132 93 M HA -0.144 4.336 4.480 0.000 0.000 0.263 93 M C 1.691 177.979 176.300 -0.019 0.000 1.065 93 M CA 1.367 56.650 55.300 -0.029 0.000 1.122 93 M CB -0.218 32.365 32.600 -0.029 0.000 1.365 93 M HN 0.053 nan 8.290 nan 0.000 0.411 94 D N 0.297 120.697 120.400 0.000 0.000 2.084 94 D HA -0.152 4.488 4.640 0.000 0.000 0.194 94 D C 2.071 178.392 176.300 0.034 0.000 0.990 94 D CA 1.387 55.395 54.000 0.015 0.000 0.826 94 D CB 0.084 40.896 40.800 0.021 0.000 0.971 94 D HN 0.113 nan 8.370 nan 0.000 0.453 95 R N 0.083 120.617 120.500 0.057 0.000 2.091 95 R HA -0.105 4.235 4.340 0.000 0.000 0.238 95 R C 2.392 178.696 176.300 0.006 0.000 1.136 95 R CA 1.140 57.313 56.100 0.122 0.000 0.959 95 R CB -0.584 29.837 30.300 0.201 0.000 0.856 95 R HN 0.286 nan 8.270 nan 0.000 0.437 96 A N 0.748 123.540 122.820 -0.046 0.000 1.892 96 A HA -0.153 4.167 4.320 0.000 0.000 0.218 96 A C 2.411 179.946 177.584 -0.082 0.000 1.188 96 A CA 1.729 53.696 52.037 -0.117 0.000 0.631 96 A CB -0.671 18.268 19.000 -0.102 0.000 0.822 96 A HN 0.136 nan 8.150 nan 0.000 0.447 97 V N 0.146 120.039 119.914 -0.034 0.000 2.343 97 V HA -0.290 3.830 4.120 0.000 0.000 0.247 97 V C 2.458 178.595 176.094 0.073 0.000 1.051 97 V CA 2.390 64.704 62.300 0.023 0.000 1.036 97 V CB -0.668 31.164 31.823 0.015 0.000 0.654 97 V HN 0.558 nan 8.190 nan 0.000 0.451 98 K N -0.432 119.993 120.400 0.041 0.000 2.097 98 K HA -0.157 4.163 4.320 0.000 0.000 0.205 98 K C 2.094 178.693 176.600 -0.001 0.000 1.050 98 K CA 1.305 57.633 56.287 0.069 0.000 0.938 98 K CB -0.354 32.236 32.500 0.150 0.000 0.718 98 K HN 0.306 nan 8.250 nan 0.000 0.442 99 L N 0.460 121.539 121.223 -0.240 0.000 2.093 99 L HA -0.171 4.169 4.340 0.000 0.000 0.208 99 L C 2.168 178.943 176.870 -0.158 0.000 1.085 99 L CA 1.601 56.156 54.840 -0.474 0.000 0.755 99 L CB -0.751 40.745 42.059 -0.939 0.000 0.904 99 L HN 0.152 nan 8.230 nan 0.000 0.435 100 Y N 0.412 120.601 120.300 -0.186 0.000 2.181 100 Y HA -0.235 4.315 4.550 0.000 0.000 0.288 100 Y C 2.485 178.347 175.900 -0.064 0.000 1.146 100 Y CA 2.040 60.075 58.100 -0.109 0.000 1.164 100 Y CB -0.193 38.216 38.460 -0.085 0.000 0.982 100 Y HN 0.181 nan 8.280 nan 0.000 0.515 101 K N 0.298 120.670 120.400 -0.047 0.000 2.044 101 K HA -0.252 4.068 4.320 0.000 0.000 0.210 101 K C 2.058 178.574 176.600 -0.139 0.000 1.049 101 K CA 2.303 58.527 56.287 -0.106 0.000 0.927 101 K CB -0.140 32.360 32.500 0.001 0.000 0.713 101 K HN 0.353 nan 8.250 nan 0.000 0.443 102 K N 0.566 120.915 120.400 -0.085 0.000 2.057 102 K HA -0.076 4.244 4.320 0.000 0.000 0.206 102 K C 2.104 178.645 176.600 -0.099 0.000 1.050 102 K CA 1.055 57.305 56.287 -0.061 0.000 0.935 102 K CB -0.091 32.407 32.500 -0.004 0.000 0.715 102 K HN 0.078 nan 8.250 nan 0.000 0.439 103 L N 1.210 122.351 121.223 -0.137 0.000 2.201 103 L HA -0.161 4.179 4.340 0.000 0.000 0.212 103 L C 2.057 178.828 176.870 -0.164 0.000 1.105 103 L CA 1.149 55.913 54.840 -0.126 0.000 0.775 103 L CB -0.302 41.697 42.059 -0.100 0.000 0.913 103 L HN 0.147 nan 8.230 nan 0.000 0.440 104 K N 0.134 120.361 120.400 -0.288 0.000 2.280 104 K HA -0.123 4.197 4.320 0.000 0.000 0.202 104 K C 1.648 178.163 176.600 -0.142 0.000 1.047 104 K CA 0.978 57.102 56.287 -0.271 0.000 0.942 104 K CB -0.020 32.252 32.500 -0.379 0.000 0.739 104 K HN 0.341 nan 8.250 nan 0.000 0.457 105 R N 0.542 120.974 120.500 -0.113 0.000 2.393 105 R HA 0.099 4.439 4.340 0.000 0.000 0.244 105 R C -0.311 175.966 176.300 -0.040 0.000 0.920 105 R CA 0.039 56.101 56.100 -0.064 0.000 1.076 105 R CB 0.544 30.813 30.300 -0.052 0.000 1.119 105 R HN 0.036 nan 8.270 nan 0.000 0.524 106 E N 1.100 121.275 120.200 -0.042 0.000 2.156 106 E HA 0.117 4.468 4.350 0.000 0.000 0.279 106 E C 0.388 176.989 176.600 0.002 0.000 0.965 106 E CA -0.199 56.191 56.400 -0.017 0.000 0.789 106 E CB 2.114 31.801 29.700 -0.021 0.000 1.098 106 E HN 0.031 nan 8.360 nan 0.000 0.397 107 I N 1.713 122.293 120.570 0.018 0.000 3.939 107 I HA -0.045 4.125 4.170 0.000 0.000 0.313 107 I C 0.612 176.764 176.117 0.058 0.000 1.274 107 I CA 0.778 62.097 61.300 0.032 0.000 1.301 107 I CB 0.599 38.614 38.000 0.025 0.000 1.105 107 I HN 0.385 nan 8.210 nan 0.000 0.427 108 T N -3.433 111.162 114.554 0.068 0.000 2.945 108 T HA 0.200 4.550 4.350 0.000 0.000 0.286 108 T C 0.660 175.437 174.700 0.128 0.000 1.025 108 T CA -0.601 61.567 62.100 0.113 0.000 1.039 108 T CB 1.716 70.659 68.868 0.126 0.000 1.068 108 T HN 0.093 nan 8.240 nan 0.000 0.497 109 F N 1.058 121.008 119.950 -0.001 0.000 2.084 109 F HA -0.064 4.463 4.527 0.000 0.000 0.296 109 F C 2.499 178.232 175.800 -0.112 0.000 1.111 109 F CA 1.624 59.577 58.000 -0.078 0.000 1.224 109 F CB -0.446 38.443 39.000 -0.187 0.000 0.991 109 F HN 0.730 nan 8.300 nan 0.000 0.471 110 H N -0.317 118.759 119.070 0.009 0.000 2.389 110 H HA -0.015 4.541 4.556 0.000 0.000 0.299 110 H C 2.502 177.762 175.328 -0.113 0.000 1.081 110 H CA 1.212 57.196 56.048 -0.107 0.000 1.345 110 H CB -1.070 28.730 29.762 0.063 0.000 1.393 110 H HN 0.475 nan 8.280 nan 0.000 0.520 111 G N 0.875 109.715 108.800 0.065 0.000 2.476 111 G HA2 -0.276 3.684 3.960 0.000 0.000 0.218 111 G HA3 -0.276 3.684 3.960 0.000 0.000 0.218 111 G C 2.016 176.893 174.900 -0.038 0.000 1.164 111 G CA 1.420 46.532 45.100 0.020 0.000 0.768 111 G HN 0.499 nan 8.290 nan 0.000 0.560 112 A N 0.607 123.378 122.820 -0.083 0.000 1.877 112 A HA -0.008 4.312 4.320 0.000 0.000 0.216 112 A C 2.232 179.715 177.584 -0.168 0.000 1.186 112 A CA 2.170 54.141 52.037 -0.110 0.000 0.620 112 A CB -0.463 18.475 19.000 -0.102 0.000 0.822 112 A HN 0.414 nan 8.150 nan 0.000 0.443 113 K N -0.130 120.079 120.400 -0.317 0.000 2.057 113 K HA -0.197 4.124 4.320 0.000 0.000 0.207 113 K C 1.888 178.389 176.600 -0.165 0.000 1.049 113 K CA 1.763 57.843 56.287 -0.346 0.000 0.931 113 K CB -0.195 31.942 32.500 -0.605 0.000 0.714 113 K HN 0.631 nan 8.250 nan 0.000 0.440 114 E N 0.005 120.145 120.200 -0.101 0.000 2.106 114 E HA -0.147 4.203 4.350 0.000 0.000 0.192 114 E C 2.000 178.595 176.600 -0.008 0.000 0.984 114 E CA 1.242 57.621 56.400 -0.035 0.000 0.806 114 E CB 0.086 29.784 29.700 -0.004 0.000 0.750 114 E HN 0.095 nan 8.360 nan 0.000 0.458 115 V N 0.982 120.897 119.914 0.002 0.000 2.358 115 V HA -0.238 3.882 4.120 0.000 0.000 0.246 115 V C 2.228 178.403 176.094 0.136 0.000 1.047 115 V CA 1.867 64.204 62.300 0.061 0.000 1.035 115 V CB -0.361 31.494 31.823 0.055 0.000 0.658 115 V HN 0.200 nan 8.190 nan 0.000 0.452 116 S N -0.022 115.713 115.700 0.059 0.000 2.382 116 S HA -0.071 4.399 4.470 0.000 0.000 0.228 116 S C 1.847 176.519 174.600 0.118 0.000 1.027 116 S CA 1.201 59.447 58.200 0.076 0.000 0.991 116 S CB -0.361 62.810 63.200 -0.049 0.000 0.823 116 S HN 0.466 nan 8.310 nan 0.000 0.469 117 L N 1.995 123.239 121.223 0.036 0.000 2.353 117 L HA -0.075 4.265 4.340 0.000 0.000 0.220 117 L C 2.295 179.179 176.870 0.024 0.000 1.133 117 L CA 1.051 55.898 54.840 0.012 0.000 0.798 117 L CB -0.561 41.485 42.059 -0.022 0.000 0.922 117 L HN 0.414 nan 8.230 nan 0.000 0.445 118 S N -2.082 113.641 115.700 0.037 0.000 2.603 118 S HA 0.015 4.485 4.470 0.000 0.000 0.220 118 S C 0.338 174.816 174.600 -0.205 0.000 0.967 118 S CA -0.253 57.893 58.200 -0.091 0.000 0.920 118 S CB -0.160 62.944 63.200 -0.158 0.000 0.773 118 S HN 0.232 nan 8.310 nan 0.000 0.529 119 Y N 2.319 122.600 120.300 -0.033 0.000 2.567 119 Y HA 0.577 5.128 4.550 0.000 0.000 0.333 119 Y C 0.833 176.714 175.900 -0.032 0.000 1.106 119 Y CA -0.925 57.157 58.100 -0.030 0.000 1.157 119 Y CB 1.429 39.870 38.460 -0.032 0.000 1.277 119 Y HN 0.196 nan 8.280 nan 0.000 0.490 120 S N -1.019 114.763 115.700 0.137 0.000 2.617 120 S HA 0.105 4.575 4.470 0.000 0.000 0.269 120 S C 0.865 175.494 174.600 0.048 0.000 1.292 120 S CA -0.292 57.945 58.200 0.061 0.000 1.010 120 S CB 1.196 64.419 63.200 0.038 0.000 0.944 120 S HN 0.744 nan 8.310 nan 0.000 0.536 121 T N 2.406 116.970 114.554 0.017 0.000 2.699 121 T HA -0.092 4.258 4.350 0.000 0.000 0.268 121 T C 2.030 176.719 174.700 -0.018 0.000 1.036 121 T CA 1.984 64.081 62.100 -0.005 0.000 1.147 121 T CB -1.158 67.705 68.868 -0.007 0.000 0.862 121 T HN 0.889 nan 8.240 nan 0.000 0.446 122 G N 0.872 109.667 108.800 -0.009 0.000 2.418 122 G HA2 -0.042 3.918 3.960 0.000 0.000 0.217 122 G HA3 -0.042 3.918 3.960 0.000 0.000 0.217 122 G C 1.807 176.693 174.900 -0.024 0.000 1.158 122 G CA 0.915 46.004 45.100 -0.018 0.000 0.771 122 G HN 0.604 nan 8.290 nan 0.000 0.545 123 A N 0.469 123.291 122.820 0.003 0.000 1.898 123 A HA 0.167 4.487 4.320 0.000 0.000 0.216 123 A C 2.429 179.969 177.584 -0.074 0.000 1.181 123 A CA 1.080 53.113 52.037 -0.007 0.000 0.620 123 A CB -0.346 18.709 19.000 0.092 0.000 0.819 123 A HN 0.345 nan 8.150 nan 0.000 0.442 124 L N -0.782 120.402 121.223 -0.064 0.000 2.046 124 L HA -0.199 4.141 4.340 0.000 0.000 0.208 124 L C 3.125 179.901 176.870 -0.157 0.000 1.077 124 L CA 1.113 55.884 54.840 -0.115 0.000 0.747 124 L CB -0.642 41.369 42.059 -0.080 0.000 0.896 124 L HN 0.449 nan 8.230 nan 0.000 0.432 125 A N -0.788 121.953 122.820 -0.132 0.000 1.877 125 A HA -0.211 4.109 4.320 0.000 0.000 0.216 125 A C 2.521 180.002 177.584 -0.172 0.000 1.186 125 A CA 2.127 54.067 52.037 -0.162 0.000 0.620 125 A CB -0.717 18.215 19.000 -0.113 0.000 0.822 125 A HN 0.324 nan 8.150 nan 0.000 0.443 126 S N -1.556 114.068 115.700 -0.126 0.000 2.382 126 S HA -0.198 4.272 4.470 0.000 0.000 0.228 126 S C 1.988 176.503 174.600 -0.143 0.000 1.027 126 S CA 1.257 59.388 58.200 -0.116 0.000 0.991 126 S CB -0.704 62.445 63.200 -0.084 0.000 0.823 126 S HN 0.745 nan 8.310 nan 0.000 0.469 127 C N 1.324 120.528 119.300 -0.159 0.000 2.440 127 C HA 0.056 4.516 4.460 0.000 0.000 0.278 127 C C 2.533 177.410 174.990 -0.189 0.000 1.295 127 C CA 0.677 59.600 59.018 -0.158 0.000 1.738 127 C CB -1.292 26.351 27.740 -0.162 0.000 1.987 127 C HN 0.581 nan 8.230 nan 0.000 0.492 128 M N 0.571 119.983 119.600 -0.315 0.000 2.159 128 M HA -0.026 4.454 4.480 0.000 0.000 0.263 128 M C 2.308 178.416 176.300 -0.320 0.000 1.063 128 M CA 1.910 56.854 55.300 -0.593 0.000 1.110 128 M CB -0.849 31.187 32.600 -0.939 0.000 1.374 128 M HN 0.636 nan 8.290 nan 0.000 0.411 129 G N 0.642 109.319 108.800 -0.204 0.000 2.421 129 G HA2 -0.181 3.779 3.960 0.000 0.000 0.216 129 G HA3 -0.181 3.779 3.960 0.000 0.000 0.216 129 G C 1.503 176.398 174.900 -0.010 0.000 1.171 129 G CA 0.557 45.615 45.100 -0.069 0.000 0.775 129 G HN 0.330 nan 8.290 nan 0.000 0.543 130 L N 0.004 121.171 121.223 -0.094 0.000 2.012 130 L HA -0.081 4.259 4.340 0.000 0.000 0.210 130 L C 2.890 179.706 176.870 -0.090 0.000 1.073 130 L CA 0.992 55.735 54.840 -0.161 0.000 0.748 130 L CB -0.371 41.484 42.059 -0.340 0.000 0.891 130 L HN 0.218 nan 8.230 nan 0.000 0.431 131 I N -1.702 118.884 120.570 0.027 0.000 2.353 131 I HA -0.308 3.862 4.170 0.000 0.000 0.248 131 I C 2.451 178.722 176.117 0.257 0.000 1.119 131 I CA 0.991 62.401 61.300 0.182 0.000 1.417 131 I CB -0.266 37.921 38.000 0.312 0.000 1.078 131 I HN 0.189 nan 8.210 nan 0.000 0.421 132 Y N 2.245 122.674 120.300 0.215 0.000 2.403 132 Y HA -0.197 4.353 4.550 0.000 0.000 0.291 132 Y C 1.989 177.923 175.900 0.056 0.000 1.143 132 Y CA 1.418 59.635 58.100 0.195 0.000 1.257 132 Y CB -0.265 38.332 38.460 0.229 0.000 0.984 132 Y HN 0.233 nan 8.280 nan 0.000 0.550 133 N N 0.156 118.861 118.700 0.010 0.000 2.353 133 N HA 0.070 4.810 4.740 0.000 0.000 0.185 133 N C -0.078 175.390 175.510 -0.070 0.000 1.098 133 N CA 0.492 53.494 53.050 -0.080 0.000 0.872 133 N CB 0.174 38.636 38.487 -0.042 0.000 0.970 133 N HN 0.346 nan 8.380 nan 0.000 0.467 134 R N 0.194 120.676 120.500 -0.030 0.000 2.701 134 R HA 0.290 4.630 4.340 0.000 0.000 0.281 134 R C -0.437 175.882 176.300 0.032 0.000 1.367 134 R CA -0.362 55.736 56.100 -0.002 0.000 1.510 134 R CB 0.575 30.880 30.300 0.009 0.000 1.306 134 R HN -0.072 nan 8.270 nan 0.000 0.682 135 M N 0.562 120.154 119.600 -0.014 0.000 2.252 135 M HA 0.095 4.575 4.480 0.000 0.000 0.348 135 M C 1.330 177.631 176.300 0.003 0.000 1.334 135 M CA 1.250 56.542 55.300 -0.013 0.000 1.071 135 M CB 0.564 33.121 32.600 -0.070 0.000 1.763 135 M HN 0.805 nan 8.290 nan 0.000 0.452 136 G N 2.145 110.956 108.800 0.018 0.000 2.195 136 G HA2 -0.253 3.707 3.960 0.000 0.000 0.224 136 G HA3 -0.253 3.707 3.960 0.000 0.000 0.224 136 G C 0.636 175.558 174.900 0.037 0.000 0.990 136 G CA 0.509 45.620 45.100 0.019 0.000 0.639 136 G HN 0.736 nan 8.290 nan 0.000 0.514 137 T N -1.675 112.924 114.554 0.074 0.000 3.054 137 T HA 0.467 4.817 4.350 0.000 0.000 0.259 137 T C 1.034 175.753 174.700 0.032 0.000 1.092 137 T CA 1.261 63.417 62.100 0.093 0.000 1.121 137 T CB 0.356 69.368 68.868 0.241 0.000 0.912 137 T HN 1.747 nan 8.240 nan 0.000 0.489 138 V N 0.082 120.028 119.914 0.052 0.000 2.962 138 V HA 0.789 4.909 4.120 0.000 0.000 0.313 138 V C 0.069 176.180 176.094 0.029 0.000 1.099 138 V CA -0.829 61.478 62.300 0.013 0.000 0.971 138 V CB 1.418 33.256 31.823 0.025 0.000 1.028 138 V HN 0.409 nan 8.190 nan 0.000 0.430 139 T N 0.086 114.655 114.554 0.024 0.000 2.802 139 T HA 0.184 4.534 4.350 0.000 0.000 0.305 139 T C 1.192 175.930 174.700 0.064 0.000 1.053 139 T CA 0.687 62.811 62.100 0.040 0.000 1.058 139 T CB 0.604 69.499 68.868 0.044 0.000 0.988 139 T HN 0.951 nan 8.240 nan 0.000 0.539 140 T N 1.070 115.672 114.554 0.080 0.000 2.788 140 T HA -0.079 4.271 4.350 0.000 0.000 0.268 140 T C 1.760 176.629 174.700 0.280 0.000 1.044 140 T CA 1.571 63.746 62.100 0.124 0.000 1.139 140 T CB -0.367 68.604 68.868 0.172 0.000 0.867 140 T HN 0.726 nan 8.240 nan 0.000 0.454 141 E N 1.557 121.904 120.200 0.244 0.000 2.077 141 E HA 0.045 4.395 4.350 0.000 0.000 0.193 141 E C 2.449 179.222 176.600 0.288 0.000 0.989 141 E CA 1.109 57.687 56.400 0.297 0.000 0.800 141 E CB -0.568 29.243 29.700 0.185 0.000 0.746 141 E HN 0.514 nan 8.360 nan 0.000 0.452 142 A N 1.044 123.960 122.820 0.159 0.000 1.877 142 A HA -0.113 4.207 4.320 0.000 0.000 0.216 142 A C 2.382 180.028 177.584 0.104 0.000 1.186 142 A CA 1.951 54.042 52.037 0.090 0.000 0.620 142 A CB -0.937 18.088 19.000 0.041 0.000 0.822 142 A HN 0.292 nan 8.150 nan 0.000 0.443 143 A N -1.210 121.679 122.820 0.116 0.000 1.902 143 A HA -0.006 4.314 4.320 0.000 0.000 0.217 143 A C 1.950 179.606 177.584 0.119 0.000 1.181 143 A CA 1.547 53.655 52.037 0.119 0.000 0.623 143 A CB -0.761 18.246 19.000 0.012 0.000 0.818 143 A HN 0.449 nan 8.150 nan 0.000 0.443 144 F N 0.428 120.493 119.950 0.190 0.000 2.134 144 F HA -0.048 4.479 4.527 0.000 0.000 0.299 144 F C 2.661 178.622 175.800 0.270 0.000 1.097 144 F CA 1.183 59.337 58.000 0.258 0.000 1.264 144 F CB -0.926 38.223 39.000 0.249 0.000 1.001 144 F HN 0.279 nan 8.300 nan 0.000 0.479 145 G N -0.023 108.925 108.800 0.248 0.000 2.440 145 G HA2 -0.275 3.685 3.960 0.000 0.000 0.218 145 G HA3 -0.275 3.685 3.960 0.000 0.000 0.218 145 G C 1.660 176.446 174.900 -0.189 0.000 1.154 145 G CA 1.071 45.959 45.100 -0.353 0.000 0.767 145 G HN 0.348 nan 8.290 nan 0.000 0.552 146 L N 0.779 121.970 121.223 -0.054 0.000 2.056 146 L HA 0.027 4.367 4.340 0.000 0.000 0.207 146 L C 2.841 179.680 176.870 -0.052 0.000 1.078 146 L CA 1.465 56.265 54.840 -0.067 0.000 0.749 146 L CB -0.627 41.400 42.059 -0.052 0.000 0.901 146 L HN 0.064 nan 8.230 nan 0.000 0.433 147 V N -0.833 119.106 119.914 0.042 0.000 2.287 147 V HA -0.378 3.742 4.120 0.000 0.000 0.248 147 V C 2.804 178.927 176.094 0.048 0.000 1.053 147 V CA 1.945 64.288 62.300 0.071 0.000 1.027 147 V CB -0.828 31.116 31.823 0.202 0.000 0.646 147 V HN 0.800 nan 8.190 nan 0.000 0.447 148 C N 0.048 119.386 119.300 0.063 0.000 2.413 148 C HA -0.134 4.326 4.460 0.000 0.000 0.276 148 C C 3.058 177.893 174.990 -0.258 0.000 1.248 148 C CA 1.005 59.984 59.018 -0.065 0.000 1.742 148 C CB -1.227 26.504 27.740 -0.015 0.000 2.017 148 C HN 0.605 nan 8.230 nan 0.000 0.481 149 A N -0.408 122.286 122.820 -0.211 0.000 1.898 149 A HA -0.109 4.211 4.320 0.000 0.000 0.216 149 A C 2.271 179.787 177.584 -0.114 0.000 1.181 149 A CA 2.498 54.425 52.037 -0.184 0.000 0.620 149 A CB -1.283 17.634 19.000 -0.138 0.000 0.819 149 A HN 0.628 nan 8.150 nan 0.000 0.442 150 T N -0.497 114.004 114.554 -0.087 0.000 2.684 150 T HA -0.222 4.129 4.350 0.000 0.000 0.267 150 T C 1.925 176.607 174.700 -0.030 0.000 1.036 150 T CA 1.690 63.754 62.100 -0.061 0.000 1.148 150 T CB -0.800 68.019 68.868 -0.081 0.000 0.863 150 T HN 0.564 nan 8.240 nan 0.000 0.436 151 C N 1.192 120.485 119.300 -0.011 0.000 2.429 151 C HA -0.039 4.421 4.460 0.000 0.000 0.277 151 C C 2.810 177.846 174.990 0.077 0.000 1.262 151 C CA 0.579 59.628 59.018 0.052 0.000 1.733 151 C CB -1.006 26.806 27.740 0.120 0.000 2.010 151 C HN 0.674 nan 8.230 nan 0.000 0.483 152 E N 0.507 120.713 120.200 0.009 0.000 2.051 152 E HA -0.245 4.105 4.350 0.000 0.000 0.192 152 E C 2.199 178.832 176.600 0.054 0.000 0.991 152 E CA 1.257 57.692 56.400 0.059 0.000 0.799 152 E CB -0.176 29.446 29.700 -0.131 0.000 0.748 152 E HN 0.662 nan 8.360 nan 0.000 0.449 153 Q N 0.145 119.951 119.800 0.009 0.000 2.084 153 Q HA -0.159 4.181 4.340 0.000 0.000 0.202 153 Q C 2.419 178.434 176.000 0.024 0.000 0.978 153 Q CA 1.402 57.214 55.803 0.015 0.000 0.844 153 Q CB -0.094 28.644 28.738 0.000 0.000 0.898 153 Q HN 0.449 nan 8.270 nan 0.000 0.426 154 I N 0.702 121.287 120.570 0.025 0.000 2.179 154 I HA -0.281 3.889 4.170 0.000 0.000 0.242 154 I C 2.446 178.588 176.117 0.041 0.000 1.088 154 I CA 1.037 62.353 61.300 0.027 0.000 1.357 154 I CB -0.452 37.562 38.000 0.023 0.000 1.051 154 I HN 0.150 nan 8.210 nan 0.000 0.409 155 A N 0.150 123.008 122.820 0.064 0.000 1.972 155 A HA -0.222 4.098 4.320 0.000 0.000 0.219 155 A C 1.482 179.100 177.584 0.058 0.000 1.169 155 A CA 1.803 53.883 52.037 0.071 0.000 0.635 155 A CB -0.568 18.497 19.000 0.109 0.000 0.810 155 A HN 0.349 nan 8.150 nan 0.000 0.446 156 D N -0.050 120.385 120.400 0.058 0.000 2.346 156 D HA 0.171 4.811 4.640 0.000 0.000 0.248 156 D C 0.570 176.889 176.300 0.031 0.000 1.173 156 D CA 0.928 54.956 54.000 0.047 0.000 0.878 156 D CB -0.100 40.729 40.800 0.048 0.000 0.919 156 D HN 0.504 nan 8.370 nan 0.000 0.513 157 S N 0.000 115.717 115.700 0.028 0.000 2.498 157 S HA 0.000 4.470 4.470 0.000 0.000 0.327 157 S CA 0.000 58.212 58.200 0.020 0.000 1.107 157 S CB 0.000 63.209 63.200 0.016 0.000 0.593 157 S HN 0.000 nan 8.310 nan 0.000 0.517