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 2je2_1_A DATA FIRST_RESID 1 DATA SEQUENCE AGVAEFNDKG ELLLPKNYRE WVMVGTQVTP XXXXXXXXXX TEIRTVYVDP DATA SEQUENCE ESYAHWKKTG EFRDGTVTVK ELVSVGDRKG PXXXNGYFMG DYIGLEASVK DATA SEQUENCE DSQRFANEPG NWAFYIFYVP DTPLVAAAKN LPTAECAACH KENAKTDMVF DATA SEQUENCE TQFYPVLRAA KATGESGVVA 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 A HA 0.000 nan 4.320 nan 0.000 0.244 1 A C 0.000 177.583 177.584 -0.001 0.000 1.274 1 A CA 0.000 52.024 52.037 -0.021 0.000 0.836 1 A CB 0.000 18.994 19.000 -0.010 0.000 0.831 2 G N -1.255 107.536 108.800 -0.014 0.000 2.725 2 G HA2 0.075 4.041 3.960 0.010 0.000 0.220 2 G HA3 0.075 4.041 3.960 0.010 0.000 0.220 2 G C 0.784 175.681 174.900 -0.006 0.000 1.357 2 G CA 0.125 45.214 45.100 -0.018 0.000 0.866 2 G HN 1.310 nan 8.290 nan 0.000 0.548 3 V N 1.408 121.306 119.914 -0.027 0.000 3.406 3 V HA 0.462 4.588 4.120 0.010 0.000 0.263 3 V C 2.110 178.214 176.094 0.017 0.000 1.172 3 V CA 2.049 64.339 62.300 -0.017 0.000 1.140 3 V CB -0.867 30.898 31.823 -0.098 0.000 0.784 3 V HN 1.993 nan 8.190 nan 0.000 0.467 4 A N 0.956 123.784 122.820 0.012 0.000 2.511 4 A HA 0.344 4.670 4.320 0.010 0.000 0.242 4 A C 0.083 177.557 177.584 -0.182 0.000 1.069 4 A CA 0.150 52.125 52.037 -0.103 0.000 0.763 4 A CB 0.044 19.005 19.000 -0.066 0.000 1.001 4 A HN 0.431 nan 8.150 nan 0.000 0.498 5 E N 1.078 121.068 120.200 -0.350 0.000 2.210 5 E HA 0.584 4.940 4.350 0.010 0.000 0.266 5 E C -1.531 174.784 176.600 -0.474 0.000 0.883 5 E CA -0.080 56.174 56.400 -0.242 0.000 0.761 5 E CB 1.661 31.297 29.700 -0.106 0.000 1.156 5 E HN 0.478 nan 8.360 nan 0.000 0.412 6 F N 1.803 121.772 119.950 0.033 0.000 2.532 6 F HA 0.238 4.771 4.527 0.010 0.000 0.321 6 F C 0.927 176.749 175.800 0.036 0.000 1.089 6 F CA -1.131 56.894 58.000 0.042 0.000 0.926 6 F CB 1.275 40.304 39.000 0.047 0.000 1.168 6 F HN 0.298 nan 8.300 nan 0.000 0.459 7 N N 0.230 119.058 118.700 0.213 0.000 2.327 7 N HA 0.059 4.805 4.740 0.010 0.000 0.257 7 N C 0.405 175.996 175.510 0.135 0.000 1.281 7 N CA -0.283 52.849 53.050 0.138 0.000 0.942 7 N CB 0.318 38.865 38.487 0.101 0.000 1.199 7 N HN 0.479 nan 8.380 nan 0.000 0.532 8 D N -0.912 119.541 120.400 0.088 0.000 2.158 8 D HA -0.215 4.431 4.640 0.010 0.000 0.197 8 D C 1.157 177.496 176.300 0.065 0.000 0.995 8 D CA 1.617 55.657 54.000 0.066 0.000 0.846 8 D CB -0.183 40.645 40.800 0.047 0.000 0.941 8 D HN 0.850 nan 8.370 nan 0.000 0.456 9 K N -0.544 119.903 120.400 0.079 0.000 2.458 9 K HA 0.194 4.520 4.320 0.010 0.000 0.194 9 K C 1.096 177.755 176.600 0.097 0.000 1.024 9 K CA 0.707 57.038 56.287 0.075 0.000 1.108 9 K CB 0.291 32.832 32.500 0.069 0.000 0.846 9 K HN 0.062 nan 8.250 nan 0.000 0.518 10 G N 0.936 109.813 108.800 0.128 0.000 2.157 10 G HA2 -0.279 3.687 3.960 0.010 0.000 0.248 10 G HA3 -0.279 3.687 3.960 0.010 0.000 0.248 10 G C -0.617 174.483 174.900 0.334 0.000 0.979 10 G CA 0.150 45.337 45.100 0.144 0.000 0.650 10 G HN 0.535 nan 8.290 nan 0.000 0.529 11 E N -0.356 120.035 120.200 0.319 0.000 2.354 11 E HA 0.462 4.818 4.350 0.010 0.000 0.269 11 E C 0.265 177.081 176.600 0.360 0.000 1.036 11 E CA -0.756 55.845 56.400 0.335 0.000 0.876 11 E CB 1.379 31.197 29.700 0.197 0.000 1.009 11 E HN 0.254 nan 8.360 nan 0.000 0.416 12 L N 4.161 125.486 121.223 0.169 0.000 2.360 12 L HA 0.171 4.517 4.340 0.010 0.000 0.276 12 L C -0.900 175.945 176.870 -0.042 0.000 1.121 12 L CA 0.251 54.930 54.840 -0.268 0.000 0.845 12 L CB 0.256 41.822 42.059 -0.822 0.000 1.143 12 L HN 0.440 nan 8.230 nan 0.000 0.452 13 L N 5.558 126.713 121.223 -0.113 0.000 2.426 13 L HA 0.165 4.512 4.340 0.010 0.000 0.271 13 L C 0.282 177.082 176.870 -0.116 0.000 1.169 13 L CA -0.511 54.316 54.840 -0.023 0.000 0.836 13 L CB 0.445 42.460 42.059 -0.074 0.000 1.112 13 L HN 0.557 nan 8.230 nan 0.000 0.465 14 L N 4.284 125.345 121.223 -0.269 0.000 2.706 14 L HA -0.063 4.283 4.340 0.010 0.000 0.282 14 L C -1.822 174.782 176.870 -0.444 0.000 1.219 14 L CA -1.053 53.325 54.840 -0.771 0.000 0.935 14 L CB -0.085 41.656 42.059 -0.531 0.000 1.204 14 L HN 0.380 nan 8.230 nan 0.000 0.491 15 P HA 0.062 nan 4.420 nan 0.000 0.267 15 P C -0.987 176.232 177.300 -0.136 0.000 1.200 15 P CA 0.014 62.990 63.100 -0.207 0.000 0.772 15 P CB 0.513 32.055 31.700 -0.264 0.000 0.855 16 K N 2.620 122.970 120.400 -0.083 0.000 2.159 16 K HA 0.242 4.568 4.320 0.010 0.000 0.266 16 K C 0.133 176.606 176.600 -0.211 0.000 0.975 16 K CA -0.545 55.665 56.287 -0.129 0.000 0.865 16 K CB 0.604 33.060 32.500 -0.073 0.000 1.087 16 K HN 0.390 nan 8.250 nan 0.000 0.446 17 N N 1.702 120.165 118.700 -0.395 0.000 2.725 17 N HA -0.222 4.524 4.740 0.010 0.000 0.249 17 N C 0.448 175.505 175.510 -0.755 0.000 1.103 17 N CA 1.109 53.868 53.050 -0.486 0.000 0.707 17 N CB -1.586 36.773 38.487 -0.213 0.000 1.043 17 N HN 0.713 nan 8.380 nan 0.000 0.553 18 Y N -0.486 119.197 120.300 -1.028 0.000 2.497 18 Y HA 0.054 4.610 4.550 0.010 0.000 0.292 18 Y C 2.001 177.055 175.900 -1.409 0.000 1.137 18 Y CA 0.832 57.765 58.100 -1.945 0.000 1.285 18 Y CB -0.433 36.886 38.460 -1.902 0.000 0.991 18 Y HN 0.045 nan 8.280 nan 0.000 0.556 19 R N 0.870 120.546 120.500 -1.374 0.000 2.280 19 R HA -0.047 4.300 4.340 0.010 0.000 0.207 19 R C 1.180 177.212 176.300 -0.446 0.000 1.043 19 R CA 1.157 56.672 56.100 -0.976 0.000 1.006 19 R CB -0.193 29.722 30.300 -0.641 0.000 0.885 19 R HN 0.571 nan 8.270 nan 0.000 0.467 20 E N -0.682 119.311 120.200 -0.346 0.000 2.489 20 E HA -0.054 4.302 4.350 0.010 0.000 0.193 20 E C -0.138 176.586 176.600 0.207 0.000 1.057 20 E CA -0.101 56.276 56.400 -0.039 0.000 0.866 20 E CB 0.203 29.895 29.700 -0.013 0.000 0.916 20 E HN 0.156 nan 8.360 nan 0.000 0.500 21 W N 0.855 122.100 121.300 -0.092 0.000 1.833 21 W HA 0.164 4.830 4.660 0.010 0.000 0.390 21 W C 0.443 177.036 176.519 0.123 0.000 1.680 21 W CA -1.144 56.219 57.345 0.031 0.000 1.828 21 W CB -0.274 29.223 29.460 0.063 0.000 1.357 21 W HN -0.365 nan 8.180 nan 0.000 0.720 22 V N 3.704 123.803 119.914 0.308 0.000 2.385 22 V HA 0.085 4.211 4.120 0.010 0.000 0.269 22 V C 0.528 176.677 176.094 0.092 0.000 1.043 22 V CA -0.812 61.501 62.300 0.022 0.000 0.906 22 V CB 0.415 31.961 31.823 -0.461 0.000 0.995 22 V HN 0.291 nan 8.190 nan 0.000 0.467 23 M N 5.831 125.456 119.600 0.040 0.000 2.184 23 M HA 0.175 4.661 4.480 0.010 0.000 0.351 23 M C 0.674 176.857 176.300 -0.195 0.000 1.395 23 M CA 0.269 55.457 55.300 -0.187 0.000 1.117 23 M CB 1.300 33.775 32.600 -0.208 0.000 1.708 23 M HN 0.691 nan 8.290 nan 0.000 0.468 24 V N 2.521 122.280 119.914 -0.258 0.000 3.621 24 V HA 0.607 4.733 4.120 0.010 0.000 0.263 24 V C 0.558 176.559 176.094 -0.154 0.000 1.272 24 V CA 0.672 62.853 62.300 -0.198 0.000 1.080 24 V CB 0.105 31.802 31.823 -0.210 0.000 0.816 24 V HN 0.844 nan 8.190 nan 0.000 0.451 25 G N 0.187 108.841 108.800 -0.244 0.000 2.616 25 G HA2 0.544 4.510 3.960 0.010 0.000 0.294 25 G HA3 0.544 4.510 3.960 0.010 0.000 0.294 25 G C -0.899 173.964 174.900 -0.063 0.000 1.489 25 G CA 0.133 45.227 45.100 -0.009 0.000 0.836 25 G HN 0.650 nan 8.290 nan 0.000 0.527 26 T N -1.335 113.230 114.554 0.018 0.000 2.861 26 T HA 0.758 5.114 4.350 0.010 0.000 0.287 26 T C -0.630 174.081 174.700 0.018 0.000 1.003 26 T CA -0.705 61.389 62.100 -0.009 0.000 0.977 26 T CB 2.384 71.240 68.868 -0.019 0.000 0.996 26 T HN 0.492 nan 8.240 nan 0.000 0.448 27 Q N 1.133 120.929 119.800 -0.007 0.000 2.399 27 Q HA 0.805 5.151 4.340 0.010 0.000 0.276 27 Q C -1.139 174.822 176.000 -0.065 0.000 1.098 27 Q CA -0.906 54.869 55.803 -0.047 0.000 0.827 27 Q CB 2.657 31.348 28.738 -0.079 0.000 1.386 27 Q HN 0.721 nan 8.270 nan 0.000 0.443 28 V N 0.227 120.086 119.914 -0.092 0.000 2.638 28 V HA 0.602 4.728 4.120 0.010 0.000 0.306 28 V C -0.676 175.345 176.094 -0.122 0.000 1.052 28 V CA -0.862 61.381 62.300 -0.095 0.000 0.885 28 V CB 1.954 33.727 31.823 -0.082 0.000 0.999 28 V HN 0.796 nan 8.190 nan 0.000 0.424 29 T N 6.493 120.974 114.554 -0.122 0.000 2.767 29 T HA 0.577 4.933 4.350 0.010 0.000 0.284 29 T C -2.087 172.535 174.700 -0.130 0.000 0.973 29 T CA -1.446 60.577 62.100 -0.128 0.000 0.996 29 T CB 1.448 70.245 68.868 -0.119 0.000 0.927 29 T HN 0.609 nan 8.240 nan 0.000 0.456 42 E N 0.397 120.523 120.200 -0.123 0.000 2.331 42 E HA 0.650 5.007 4.350 0.010 0.000 0.275 42 E C -1.787 174.756 176.600 -0.095 0.000 0.895 42 E CA -0.593 55.745 56.400 -0.103 0.000 0.753 42 E CB 1.798 31.444 29.700 -0.089 0.000 1.216 42 E HN 0.271 nan 8.360 nan 0.000 0.434 43 I N 2.929 123.452 120.570 -0.079 0.000 2.493 43 I HA 0.492 4.668 4.170 0.010 0.000 0.298 43 I C -0.156 175.941 176.117 -0.033 0.000 0.998 43 I CA -0.727 60.540 61.300 -0.055 0.000 1.137 43 I CB 1.737 39.712 38.000 -0.042 0.000 1.310 43 I HN 0.356 nan 8.210 nan 0.000 0.445 44 R N 2.767 123.251 120.500 -0.027 0.000 2.534 44 R HA 0.558 4.904 4.340 0.010 0.000 0.301 44 R C -0.794 175.494 176.300 -0.020 0.000 0.961 44 R CA -0.664 55.430 56.100 -0.010 0.000 0.871 44 R CB 2.313 32.604 30.300 -0.015 0.000 1.170 44 R HN 0.693 nan 8.270 nan 0.000 0.446 45 T N -0.679 113.862 114.554 -0.021 0.000 2.863 45 T HA 0.560 4.916 4.350 0.010 0.000 0.285 45 T C -0.597 173.954 174.700 -0.248 0.000 1.009 45 T CA -0.634 61.377 62.100 -0.149 0.000 0.989 45 T CB 1.557 70.311 68.868 -0.190 0.000 1.004 45 T HN 0.167 nan 8.240 nan 0.000 0.455 46 V N 4.472 124.146 119.914 -0.400 0.000 2.448 46 V HA 0.516 4.642 4.120 0.010 0.000 0.295 46 V C -1.221 174.601 176.094 -0.454 0.000 1.025 46 V CA -0.853 61.237 62.300 -0.349 0.000 0.859 46 V CB 0.897 32.440 31.823 -0.466 0.000 0.988 46 V HN 0.935 nan 8.190 nan 0.000 0.431 47 Y N 2.690 122.999 120.300 0.015 0.000 2.468 47 Y HA 0.730 5.287 4.550 0.010 0.000 0.342 47 Y C -0.034 176.004 175.900 0.230 0.000 1.021 47 Y CA -1.012 57.173 58.100 0.143 0.000 1.079 47 Y CB 2.226 40.845 38.460 0.265 0.000 1.226 47 Y HN 0.345 nan 8.280 nan 0.000 0.460 48 V N 2.209 122.354 119.914 0.386 0.000 2.540 48 V HA 0.193 4.319 4.120 0.010 0.000 0.302 48 V C -0.778 175.417 176.094 0.167 0.000 1.035 48 V CA -1.219 61.257 62.300 0.293 0.000 0.873 48 V CB 1.688 33.656 31.823 0.242 0.000 0.992 48 V HN 0.875 nan 8.190 nan 0.000 0.428 49 D N 5.866 126.116 120.400 -0.249 0.000 2.443 49 D HA 0.107 4.753 4.640 0.010 0.000 0.239 49 D C -1.710 174.369 176.300 -0.368 0.000 1.136 49 D CA -0.869 52.515 54.000 -1.027 0.000 0.879 49 D CB 0.906 40.835 40.800 -1.452 0.000 1.195 49 D HN 0.250 nan 8.370 nan 0.000 0.443 50 P HA -0.207 nan 4.420 nan 0.000 0.215 50 P C 1.168 178.502 177.300 0.057 0.000 1.153 50 P CA 1.287 64.370 63.100 -0.028 0.000 0.853 50 P CB 0.111 31.790 31.700 -0.035 0.000 0.788 51 E N -0.093 120.087 120.200 -0.034 0.000 2.072 51 E HA -0.112 4.244 4.350 0.010 0.000 0.191 51 E C 2.016 178.671 176.600 0.091 0.000 0.985 51 E CA 1.517 57.932 56.400 0.025 0.000 0.801 51 E CB -0.771 28.919 29.700 -0.018 0.000 0.750 51 E HN 0.050 nan 8.360 nan 0.000 0.452 52 S N -0.524 115.224 115.700 0.080 0.000 2.383 52 S HA -0.146 4.330 4.470 0.010 0.000 0.227 52 S C 1.625 176.416 174.600 0.319 0.000 1.026 52 S CA 1.039 59.357 58.200 0.196 0.000 0.981 52 S CB -0.545 62.766 63.200 0.185 0.000 0.818 52 S HN 0.450 nan 8.310 nan 0.000 0.472 53 Y N 2.598 122.998 120.300 0.166 0.000 2.181 53 Y HA -0.124 4.429 4.550 0.006 0.000 0.288 53 Y C 2.432 178.472 175.900 0.233 0.000 1.146 53 Y CA 0.920 59.142 58.100 0.203 0.000 1.164 53 Y CB -0.850 37.686 38.460 0.127 0.000 0.982 53 Y HN 0.206 nan 8.280 nan 0.000 0.515 54 A N -0.594 122.307 122.820 0.134 0.000 1.883 54 A HA -0.297 4.029 4.320 0.010 0.000 0.217 54 A C 2.073 179.669 177.584 0.020 0.000 1.186 54 A CA 2.131 54.191 52.037 0.039 0.000 0.624 54 A CB -1.391 17.667 19.000 0.098 0.000 0.822 54 A HN 0.727 nan 8.150 nan 0.000 0.444 55 H N -1.869 117.213 119.070 0.019 0.000 2.353 55 H HA -0.196 4.365 4.556 0.008 0.000 0.300 55 H C 1.891 177.206 175.328 -0.021 0.000 1.090 55 H CA 2.153 58.206 56.048 0.008 0.000 1.327 55 H CB -0.301 29.491 29.762 0.051 0.000 1.383 55 H HN 0.700 nan 8.280 nan 0.000 0.508 56 W N 2.152 123.386 121.300 -0.110 0.000 2.335 56 W HA -0.228 4.436 4.660 0.007 0.000 0.311 56 W C 1.649 177.978 176.519 -0.317 0.000 1.213 56 W CA 1.840 59.041 57.345 -0.241 0.000 1.274 56 W CB -0.293 29.038 29.460 -0.215 0.000 1.148 56 W HN 0.238 nan 8.180 nan 0.000 0.498 57 K N 0.196 120.460 120.400 -0.226 0.000 2.074 57 K HA -0.215 4.111 4.320 0.010 0.000 0.209 57 K C 2.094 178.518 176.600 -0.293 0.000 1.048 57 K CA 2.159 58.285 56.287 -0.269 0.000 0.926 57 K CB -0.222 32.133 32.500 -0.242 0.000 0.713 57 K HN 0.149 nan 8.250 nan 0.000 0.444 58 K N -0.522 119.697 120.400 -0.303 0.000 2.186 58 K HA -0.036 4.290 4.320 0.010 0.000 0.202 58 K C 1.913 178.292 176.600 -0.368 0.000 1.052 58 K CA 1.617 57.730 56.287 -0.290 0.000 0.965 58 K CB 0.299 32.642 32.500 -0.261 0.000 0.746 58 K HN 0.301 nan 8.250 nan 0.000 0.457 59 T N -4.381 109.869 114.554 -0.507 0.000 2.969 59 T HA 0.196 4.552 4.350 0.010 0.000 0.258 59 T C 1.322 175.675 174.700 -0.579 0.000 0.962 59 T CA 0.426 62.232 62.100 -0.490 0.000 0.903 59 T CB 0.768 69.317 68.868 -0.533 0.000 1.177 59 T HN 0.236 nan 8.240 nan 0.000 0.511 60 G N 1.457 109.693 108.800 -0.940 0.000 2.203 60 G HA2 -0.226 3.741 3.960 0.010 0.000 0.263 60 G HA3 -0.226 3.741 3.960 0.010 0.000 0.263 60 G C -0.305 173.874 174.900 -1.203 0.000 1.012 60 G CA 0.537 44.737 45.100 -1.501 0.000 0.749 60 G HN 0.717 nan 8.290 nan 0.000 0.512 61 E N -1.382 118.443 120.200 -0.625 0.000 2.277 61 E HA 0.613 4.969 4.350 0.010 0.000 0.266 61 E C -0.689 176.010 176.600 0.164 0.000 0.901 61 E CA -1.085 55.232 56.400 -0.139 0.000 0.782 61 E CB 1.222 30.930 29.700 0.014 0.000 1.228 61 E HN 0.122 nan 8.360 nan 0.000 0.424 62 F N 2.351 122.612 119.950 0.517 0.000 2.413 62 F HA 0.206 4.738 4.527 0.008 0.000 0.359 62 F C 1.087 177.023 175.800 0.226 0.000 1.122 62 F CA -0.814 57.452 58.000 0.444 0.000 1.160 62 F CB 0.533 39.836 39.000 0.506 0.000 1.146 62 F HN 0.253 nan 8.300 nan 0.000 0.514 63 R N 1.373 122.042 120.500 0.282 0.000 2.784 63 R HA 0.079 4.426 4.340 0.010 0.000 0.266 63 R C -0.540 175.736 176.300 -0.039 0.000 1.044 63 R CA -0.858 55.208 56.100 -0.057 0.000 1.151 63 R CB 0.345 30.406 30.300 -0.400 0.000 1.037 63 R HN 0.392 nan 8.270 nan 0.000 0.478 64 D N 0.716 121.059 120.400 -0.096 0.000 2.531 64 D HA 0.113 4.759 4.640 0.010 0.000 0.239 64 D C 1.117 177.357 176.300 -0.100 0.000 1.144 64 D CA 2.045 55.980 54.000 -0.109 0.000 0.869 64 D CB 0.676 41.420 40.800 -0.094 0.000 1.160 64 D HN 0.759 nan 8.370 nan 0.000 0.484 65 G N 2.287 111.029 108.800 -0.097 0.000 2.176 65 G HA2 -0.258 3.708 3.960 0.010 0.000 0.232 65 G HA3 -0.258 3.708 3.960 0.010 0.000 0.232 65 G C 0.644 175.527 174.900 -0.029 0.000 0.986 65 G CA 0.205 45.279 45.100 -0.043 0.000 0.643 65 G HN 0.645 nan 8.290 nan 0.000 0.522 66 T N 1.192 115.717 114.554 -0.049 0.000 2.905 66 T HA 0.380 4.736 4.350 0.010 0.000 0.299 66 T C 0.440 175.179 174.700 0.065 0.000 1.024 66 T CA 0.763 62.885 62.100 0.037 0.000 1.151 66 T CB 1.657 70.616 68.868 0.152 0.000 0.987 66 T HN 0.670 nan 8.240 nan 0.000 0.535 67 V N 4.376 124.350 119.914 0.100 0.000 2.448 67 V HA 0.605 4.731 4.120 0.010 0.000 0.295 67 V C 0.518 176.782 176.094 0.284 0.000 1.025 67 V CA -0.984 61.436 62.300 0.201 0.000 0.859 67 V CB 1.854 33.802 31.823 0.208 0.000 0.988 67 V HN 1.067 nan 8.190 nan 0.000 0.431 68 T N 2.125 116.866 114.554 0.311 0.000 2.888 68 T HA 0.829 5.185 4.350 0.010 0.000 0.284 68 T C -0.893 173.966 174.700 0.265 0.000 1.017 68 T CA -0.650 61.618 62.100 0.279 0.000 1.022 68 T CB 1.862 70.802 68.868 0.120 0.000 1.013 68 T HN 0.359 nan 8.240 nan 0.000 0.465 69 V N 2.759 122.825 119.914 0.252 0.000 2.638 69 V HA 0.605 4.731 4.120 0.010 0.000 0.306 69 V C -0.361 175.809 176.094 0.126 0.000 1.052 69 V CA -0.967 61.393 62.300 0.101 0.000 0.885 69 V CB 1.987 33.707 31.823 -0.171 0.000 0.999 69 V HN 1.061 nan 8.190 nan 0.000 0.424 70 K N 3.513 123.961 120.400 0.081 0.000 2.394 70 K HA 0.536 4.862 4.320 0.010 0.000 0.260 70 K C -0.628 176.013 176.600 0.068 0.000 0.967 70 K CA -0.458 55.878 56.287 0.082 0.000 0.855 70 K CB 1.492 34.050 32.500 0.096 0.000 1.101 70 K HN 0.816 nan 8.250 nan 0.000 0.433 71 E N 4.772 125.045 120.200 0.122 0.000 2.151 71 E HA 0.248 4.604 4.350 0.010 0.000 0.275 71 E C -1.282 175.401 176.600 0.139 0.000 0.936 71 E CA -0.836 55.665 56.400 0.168 0.000 0.777 71 E CB 0.762 30.674 29.700 0.354 0.000 1.108 71 E HN 0.416 nan 8.360 nan 0.000 0.401 72 L N 5.109 126.383 121.223 0.085 0.000 2.295 72 L HA 0.439 4.785 4.340 0.010 0.000 0.285 72 L C -0.537 176.365 176.870 0.054 0.000 1.035 72 L CA -0.672 54.182 54.840 0.024 0.000 0.806 72 L CB 1.417 43.438 42.059 -0.063 0.000 1.214 72 L HN 0.426 nan 8.230 nan 0.000 0.426 73 V N -0.369 119.543 119.914 -0.002 0.000 2.876 73 V HA 0.872 4.998 4.120 0.010 0.000 0.312 73 V C 0.140 176.177 176.094 -0.094 0.000 1.085 73 V CA -0.719 61.538 62.300 -0.071 0.000 0.945 73 V CB 1.706 33.427 31.823 -0.171 0.000 1.017 73 V HN 0.806 nan 8.190 nan 0.000 0.428 74 S N 2.446 118.080 115.700 -0.110 0.000 2.617 74 S HA 0.662 5.138 4.470 0.010 0.000 0.259 74 S C -0.093 174.406 174.600 -0.167 0.000 1.301 74 S CA -0.478 57.651 58.200 -0.119 0.000 0.984 74 S CB 1.379 64.519 63.200 -0.099 0.000 0.954 74 S HN 1.272 nan 8.310 nan 0.000 0.572 75 V N 1.267 121.069 119.914 -0.186 0.000 2.417 75 V HA 0.649 4.775 4.120 0.010 0.000 0.291 75 V C 0.938 176.824 176.094 -0.348 0.000 1.024 75 V CA -0.306 61.849 62.300 -0.243 0.000 0.861 75 V CB 1.048 32.754 31.823 -0.195 0.000 0.985 75 V HN 1.133 nan 8.190 nan 0.000 0.436 76 G N 2.580 110.935 108.800 -0.743 0.000 2.448 76 G HA2 0.539 4.505 3.960 0.010 0.000 0.285 76 G HA3 0.539 4.505 3.960 0.010 0.000 0.285 76 G C -1.004 173.442 174.900 -0.756 0.000 1.176 76 G CA -0.440 43.987 45.100 -1.122 0.000 0.852 76 G HN 0.636 nan 8.290 nan 0.000 0.530 77 D N -0.103 120.162 120.400 -0.226 0.000 2.256 77 D HA 0.342 4.988 4.640 0.010 0.000 0.240 77 D C 0.060 176.471 176.300 0.185 0.000 1.062 77 D CA -0.292 53.717 54.000 0.015 0.000 0.832 77 D CB 2.284 43.137 40.800 0.088 0.000 1.135 77 D HN 0.400 nan 8.370 nan 0.000 0.484 78 R N 1.799 122.353 120.500 0.090 0.000 2.393 78 R HA 0.334 4.680 4.340 0.010 0.000 0.310 78 R C -0.844 175.423 176.300 -0.054 0.000 0.968 78 R CA -0.745 55.407 56.100 0.086 0.000 0.867 78 R CB 0.753 31.101 30.300 0.080 0.000 1.124 78 R HN 0.069 nan 8.270 nan 0.000 0.450 79 K N 3.308 123.692 120.400 -0.026 0.000 2.450 79 K HA 0.373 4.699 4.320 0.010 0.000 0.257 79 K C -0.039 176.541 176.600 -0.035 0.000 0.953 79 K CA -0.149 56.115 56.287 -0.038 0.000 0.844 79 K CB 1.600 34.090 32.500 -0.018 0.000 1.103 79 K HN 0.959 nan 8.250 nan 0.000 0.429 80 G N 4.419 113.195 108.800 -0.040 0.000 2.752 80 G HA2 -0.240 3.726 3.960 0.010 0.000 0.234 80 G HA3 -0.240 3.726 3.960 0.010 0.000 0.234 80 G C -2.505 172.370 174.900 -0.042 0.000 1.367 80 G CA -0.847 44.232 45.100 -0.035 0.000 0.879 80 G HN 0.407 nan 8.290 nan 0.000 0.563 86 G N -0.032 108.567 108.800 -0.335 0.000 2.430 86 G HA2 0.488 4.454 3.960 0.010 0.000 0.300 86 G HA3 0.488 4.454 3.960 0.010 0.000 0.300 86 G C -2.222 172.191 174.900 -0.812 0.000 1.330 86 G CA -0.567 44.277 45.100 -0.427 0.000 0.813 86 G HN 0.270 nan 8.290 nan 0.000 0.487 87 Y N -0.677 119.667 120.300 0.074 0.000 2.509 87 Y HA 0.784 5.340 4.550 0.010 0.000 0.341 87 Y C 0.113 176.082 175.900 0.115 0.000 1.038 87 Y CA -0.680 57.431 58.100 0.018 0.000 1.089 87 Y CB 2.322 40.745 38.460 -0.061 0.000 1.241 87 Y HN 0.724 nan 8.280 nan 0.000 0.468 88 F N -1.612 118.401 119.950 0.105 0.000 2.685 88 F HA 0.684 5.217 4.527 0.010 0.000 0.315 88 F C -1.293 174.516 175.800 0.016 0.000 1.126 88 F CA -2.013 56.009 58.000 0.037 0.000 0.950 88 F CB 1.210 40.210 39.000 0.000 0.000 1.360 88 F HN 0.245 nan 8.300 nan 0.000 0.469 89 M N 2.415 122.115 119.600 0.168 0.000 2.268 89 M HA 0.297 4.783 4.480 0.010 0.000 0.349 89 M C 0.762 177.045 176.300 -0.029 0.000 1.485 89 M CA 0.552 55.853 55.300 0.002 0.000 1.094 89 M CB 0.450 33.059 32.600 0.016 0.000 1.843 89 M HN 0.996 nan 8.290 nan 0.000 0.460 90 G N 2.910 111.588 108.800 -0.204 0.000 3.348 90 G HA2 0.127 4.093 3.960 0.010 0.000 0.180 90 G HA3 0.127 4.093 3.960 0.010 0.000 0.180 90 G C -0.309 174.472 174.900 -0.199 0.000 1.915 90 G CA -0.352 44.643 45.100 -0.175 0.000 0.937 90 G HN 0.586 nan 8.290 nan 0.000 0.564 91 D N 0.153 120.456 120.400 -0.161 0.000 2.255 91 D HA 0.292 4.938 4.640 0.010 0.000 0.249 91 D C -0.780 175.422 176.300 -0.164 0.000 1.078 91 D CA 0.007 53.932 54.000 -0.125 0.000 0.896 91 D CB 1.105 41.897 40.800 -0.014 0.000 1.194 91 D HN 0.198 nan 8.370 nan 0.000 0.429 92 Y N 1.150 121.512 120.300 0.102 0.000 2.544 92 Y HA 0.059 4.616 4.550 0.011 0.000 0.330 92 Y C 1.669 177.678 175.900 0.183 0.000 1.136 92 Y CA -0.101 58.087 58.100 0.147 0.000 1.417 92 Y CB 0.389 38.973 38.460 0.206 0.000 1.229 92 Y HN 0.331 nan 8.280 nan 0.000 0.532 93 I N -0.402 120.282 120.570 0.191 0.000 4.338 93 I HA 0.661 4.837 4.170 0.010 0.000 0.329 93 I C 0.537 176.399 176.117 -0.426 0.000 1.378 93 I CA -0.028 61.297 61.300 0.042 0.000 1.170 93 I CB 0.864 38.863 38.000 -0.002 0.000 1.206 93 I HN 0.586 nan 8.210 nan 0.000 0.432 94 G N 1.680 110.041 108.800 -0.732 0.000 2.519 94 G HA2 0.556 4.523 3.960 0.010 0.000 0.292 94 G HA3 0.556 4.523 3.960 0.010 0.000 0.292 94 G C -2.338 172.230 174.900 -0.553 0.000 1.507 94 G CA -0.483 43.980 45.100 -1.061 0.000 0.806 94 G HN 0.062 nan 8.290 nan 0.000 0.523 95 L N 0.808 121.838 121.223 -0.322 0.000 2.562 95 L HA 0.511 4.857 4.340 0.010 0.000 0.266 95 L C -0.911 176.044 176.870 0.142 0.000 0.949 95 L CA -0.538 54.320 54.840 0.029 0.000 0.879 95 L CB 2.138 44.322 42.059 0.209 0.000 1.278 95 L HN 0.805 nan 8.230 nan 0.000 0.404 96 E N 2.475 122.745 120.200 0.115 0.000 2.320 96 E HA 0.875 5.231 4.350 0.010 0.000 0.264 96 E C -1.036 175.681 176.600 0.194 0.000 0.923 96 E CA -0.755 55.749 56.400 0.173 0.000 0.796 96 E CB 2.838 32.616 29.700 0.130 0.000 1.262 96 E HN 0.631 nan 8.360 nan 0.000 0.428 97 A N 0.796 123.770 122.820 0.258 0.000 2.594 97 A HA 0.750 5.076 4.320 0.010 0.000 0.291 97 A C -1.231 176.489 177.584 0.226 0.000 1.105 97 A CA -0.690 51.494 52.037 0.245 0.000 0.694 97 A CB 1.817 21.000 19.000 0.305 0.000 1.291 97 A HN 0.555 nan 8.150 nan 0.000 0.410 98 S N -0.522 115.262 115.700 0.139 0.000 2.549 98 S HA 0.816 5.292 4.470 0.010 0.000 0.280 98 S C -1.209 173.539 174.600 0.247 0.000 1.109 98 S CA -0.648 57.527 58.200 -0.042 0.000 0.905 98 S CB 1.529 64.404 63.200 -0.541 0.000 1.081 98 S HN 1.370 nan 8.310 nan 0.000 0.477 99 V N 1.880 121.951 119.914 0.262 0.000 2.623 99 V HA 0.547 4.673 4.120 0.010 0.000 0.304 99 V C -0.463 175.650 176.094 0.031 0.000 1.054 99 V CA -0.742 61.719 62.300 0.268 0.000 0.882 99 V CB 1.904 34.020 31.823 0.489 0.000 1.002 99 V HN 1.014 nan 8.190 nan 0.000 0.424 100 K N 3.308 123.456 120.400 -0.420 0.000 2.211 100 K HA 0.522 4.848 4.320 0.010 0.000 0.275 100 K C -1.284 175.191 176.600 -0.208 0.000 1.024 100 K CA -0.307 55.500 56.287 -0.800 0.000 0.887 100 K CB 0.892 32.457 32.500 -1.558 0.000 1.084 100 K HN 0.777 nan 8.250 nan 0.000 0.463 101 D N 2.739 123.135 120.400 -0.007 0.000 2.452 101 D HA -0.003 4.643 4.640 0.010 0.000 0.226 101 D C 0.543 176.795 176.300 -0.079 0.000 1.366 101 D CA -0.249 53.716 54.000 -0.059 0.000 0.986 101 D CB 1.445 42.148 40.800 -0.161 0.000 1.420 101 D HN 0.571 nan 8.370 nan 0.000 0.583 102 S N 2.821 118.466 115.700 -0.092 0.000 2.419 102 S HA -0.193 4.283 4.470 0.010 0.000 0.233 102 S C 1.373 175.927 174.600 -0.076 0.000 1.016 102 S CA 0.867 59.031 58.200 -0.060 0.000 0.974 102 S CB 0.189 63.359 63.200 -0.050 0.000 0.786 102 S HN 0.394 nan 8.310 nan 0.000 0.492 103 Q N 1.353 121.074 119.800 -0.131 0.000 2.084 103 Q HA 0.208 4.554 4.340 0.010 0.000 0.194 103 Q C 2.394 178.253 176.000 -0.236 0.000 0.969 103 Q CA 1.049 56.762 55.803 -0.150 0.000 0.829 103 Q CB -0.696 27.957 28.738 -0.142 0.000 0.904 103 Q HN 0.656 nan 8.270 nan 0.000 0.464 104 R N -0.175 120.071 120.500 -0.423 0.000 2.120 104 R HA -0.049 4.297 4.340 0.010 0.000 0.234 104 R C 0.434 176.317 176.300 -0.695 0.000 1.123 104 R CA 0.993 56.669 56.100 -0.707 0.000 0.975 104 R CB 0.066 29.674 30.300 -1.153 0.000 0.866 104 R HN 0.152 nan 8.270 nan 0.000 0.446 105 F N -0.495 119.405 119.950 -0.083 0.000 2.928 105 F HA 0.393 4.925 4.527 0.009 0.000 0.337 105 F C 1.261 177.041 175.800 -0.033 0.000 1.259 105 F CA -0.444 57.527 58.000 -0.050 0.000 1.267 105 F CB 0.841 39.822 39.000 -0.033 0.000 0.986 105 F HN 0.015 nan 8.300 nan 0.000 0.507 106 A N 1.135 123.986 122.820 0.052 0.000 2.032 106 A HA -0.266 4.060 4.320 0.010 0.000 0.221 106 A C 1.955 179.576 177.584 0.063 0.000 1.165 106 A CA 2.208 54.267 52.037 0.035 0.000 0.645 106 A CB -0.530 18.466 19.000 -0.006 0.000 0.807 106 A HN 0.570 nan 8.150 nan 0.000 0.453 107 N N -0.555 118.196 118.700 0.084 0.000 2.214 107 N HA 0.076 4.822 4.740 0.010 0.000 0.214 107 N C -0.516 175.048 175.510 0.091 0.000 1.132 107 N CA -0.080 53.015 53.050 0.074 0.000 0.856 107 N CB 0.150 38.671 38.487 0.056 0.000 1.020 107 N HN 0.295 nan 8.380 nan 0.000 0.509 108 E N 1.448 121.723 120.200 0.125 0.000 2.214 108 E HA 0.390 4.746 4.350 0.010 0.000 0.274 108 E C -2.525 174.159 176.600 0.140 0.000 0.977 108 E CA -2.145 54.329 56.400 0.122 0.000 0.827 108 E CB 1.355 31.127 29.700 0.120 0.000 1.130 108 E HN 0.115 nan 8.360 nan 0.000 0.394 109 P HA 0.002 nan 4.420 nan 0.000 0.264 109 P C 0.743 178.196 177.300 0.256 0.000 1.193 109 P CA 0.571 63.769 63.100 0.164 0.000 0.763 109 P CB 0.244 32.027 31.700 0.137 0.000 0.810 110 G N 3.651 112.595 108.800 0.240 0.000 2.200 110 G HA2 -0.360 3.606 3.960 0.010 0.000 0.267 110 G HA3 -0.360 3.606 3.960 0.010 0.000 0.267 110 G C 0.515 175.540 174.900 0.208 0.000 0.993 110 G CA 0.352 45.643 45.100 0.318 0.000 0.701 110 G HN 0.655 nan 8.290 nan 0.000 0.524 111 N N -2.124 116.668 118.700 0.153 0.000 2.747 111 N HA -0.172 4.574 4.740 0.010 0.000 0.249 111 N C -0.183 175.330 175.510 0.005 0.000 1.107 111 N CA 1.764 54.868 53.050 0.090 0.000 0.707 111 N CB -1.571 36.924 38.487 0.012 0.000 1.054 111 N HN 0.741 nan 8.380 nan 0.000 0.555 112 W N 0.628 121.939 121.300 0.020 0.000 2.478 112 W HA 0.702 5.368 4.660 0.010 0.000 0.318 112 W C 0.229 176.489 176.519 -0.431 0.000 1.062 112 W CA -0.517 56.714 57.345 -0.190 0.000 1.210 112 W CB 1.286 30.612 29.460 -0.223 0.000 1.325 112 W HN 0.188 nan 8.180 nan 0.000 0.496 113 A N 3.411 125.881 122.820 -0.582 0.000 2.325 113 A HA 0.880 5.206 4.320 0.010 0.000 0.333 113 A C -1.641 175.502 177.584 -0.734 0.000 1.155 113 A CA -0.528 51.025 52.037 -0.807 0.000 0.814 113 A CB 0.602 18.667 19.000 -1.558 0.000 1.206 113 A HN 0.505 nan 8.150 nan 0.000 0.482 114 F N 0.239 119.819 119.950 -0.617 0.000 2.522 114 F HA 0.697 5.231 4.527 0.012 0.000 0.324 114 F C -0.683 174.697 175.800 -0.700 0.000 1.077 114 F CA -0.080 57.650 58.000 -0.449 0.000 0.944 114 F CB 2.028 40.839 39.000 -0.315 0.000 1.175 114 F HN 0.516 nan 8.300 nan 0.000 0.468 115 Y N 2.135 122.456 120.300 0.036 0.000 2.544 115 Y HA 0.628 5.184 4.550 0.011 0.000 0.342 115 Y C -0.787 175.028 175.900 -0.141 0.000 1.062 115 Y CA -1.017 57.006 58.100 -0.128 0.000 1.023 115 Y CB 1.993 40.292 38.460 -0.268 0.000 1.308 115 Y HN 0.300 nan 8.280 nan 0.000 0.457 116 I N 2.883 123.417 120.570 -0.060 0.000 2.389 116 I HA 0.245 4.421 4.170 0.010 0.000 0.288 116 I C -0.358 175.648 176.117 -0.184 0.000 0.999 116 I CA -0.239 61.032 61.300 -0.049 0.000 1.129 116 I CB 1.274 39.270 38.000 -0.007 0.000 1.288 116 I HN 0.677 nan 8.210 nan 0.000 0.444 117 F N 5.680 125.712 119.950 0.135 0.000 2.262 117 F HA 0.086 4.619 4.527 0.012 0.000 0.292 117 F C 0.442 176.410 175.800 0.281 0.000 1.081 117 F CA 0.289 58.389 58.000 0.167 0.000 1.355 117 F CB 0.184 39.261 39.000 0.128 0.000 1.069 117 F HN 0.439 nan 8.300 nan 0.000 0.506 118 Y N -2.221 118.182 120.300 0.170 0.000 2.662 118 Y HA 0.564 5.120 4.550 0.009 0.000 0.334 118 Y C -1.505 174.446 175.900 0.083 0.000 1.185 118 Y CA -2.442 55.720 58.100 0.103 0.000 1.074 118 Y CB 1.034 39.555 38.460 0.101 0.000 1.330 118 Y HN -0.216 nan 8.280 nan 0.000 0.458 119 V N -2.579 117.318 119.914 -0.029 0.000 3.206 119 V HA 0.745 4.871 4.120 0.010 0.000 0.305 119 V C -3.090 172.984 176.094 -0.033 0.000 1.257 119 V CA -3.125 59.093 62.300 -0.136 0.000 1.057 119 V CB 1.582 33.365 31.823 -0.068 0.000 1.075 119 V HN 0.627 nan 8.190 nan 0.000 0.443 120 P HA 0.035 nan 4.420 nan 0.000 0.261 120 P C -0.561 176.755 177.300 0.028 0.000 1.165 120 P CA 0.542 63.647 63.100 0.008 0.000 0.759 120 P CB -0.166 31.525 31.700 -0.014 0.000 0.772 121 D N 1.122 121.553 120.400 0.051 0.000 3.033 121 D HA -0.043 4.603 4.640 0.010 0.000 0.279 121 D C 0.451 176.788 176.300 0.061 0.000 1.500 121 D CA 1.054 55.096 54.000 0.070 0.000 1.355 121 D CB -0.768 40.071 40.800 0.064 0.000 1.182 121 D HN 0.218 nan 8.370 nan 0.000 0.593 122 T N 0.490 115.090 114.554 0.078 0.000 2.749 122 T HA 0.447 4.803 4.350 0.010 0.000 0.287 122 T C -2.383 172.399 174.700 0.138 0.000 0.970 122 T CA -2.235 59.917 62.100 0.085 0.000 0.980 122 T CB 1.650 70.560 68.868 0.070 0.000 0.924 122 T HN -0.077 nan 8.240 nan 0.000 0.456 123 P HA 0.108 nan 4.420 nan 0.000 0.269 123 P C 0.069 177.442 177.300 0.122 0.000 1.217 123 P CA -0.741 62.423 63.100 0.106 0.000 0.783 123 P CB 0.458 32.194 31.700 0.059 0.000 0.898 124 L N 3.033 124.291 121.223 0.058 0.000 2.499 124 L HA 0.097 4.443 4.340 0.010 0.000 0.273 124 L C -0.136 176.772 176.870 0.063 0.000 1.195 124 L CA 0.124 54.978 54.840 0.023 0.000 0.882 124 L CB 0.029 41.950 42.059 -0.230 0.000 1.133 124 L HN 0.215 nan 8.230 nan 0.000 0.483 125 V N 2.965 122.965 119.914 0.143 0.000 2.667 125 V HA 0.784 4.910 4.120 0.010 0.000 0.308 125 V C 0.859 177.069 176.094 0.193 0.000 1.048 125 V CA -0.084 62.299 62.300 0.139 0.000 0.928 125 V CB 0.901 32.798 31.823 0.123 0.000 1.004 125 V HN 0.925 nan 8.190 nan 0.000 0.444 126 A N 2.656 125.550 122.820 0.123 0.000 2.014 126 A HA 0.668 4.994 4.320 0.010 0.000 0.218 126 A C 1.232 178.928 177.584 0.187 0.000 1.163 126 A CA 1.177 53.274 52.037 0.100 0.000 0.652 126 A CB -0.337 18.689 19.000 0.043 0.000 0.808 126 A HN 1.943 nan 8.150 nan 0.000 0.449 127 A N -1.287 121.659 122.820 0.211 0.000 2.422 127 A HA 0.735 5.061 4.320 0.010 0.000 0.302 127 A C -0.408 177.249 177.584 0.122 0.000 1.041 127 A CA 0.102 52.268 52.037 0.215 0.000 0.708 127 A CB 1.110 20.189 19.000 0.131 0.000 1.257 127 A HN 1.304 nan 8.150 nan 0.000 0.414 128 A N 1.699 124.517 122.820 -0.002 0.000 2.365 128 A HA 0.749 5.075 4.320 0.010 0.000 0.318 128 A C -0.269 177.409 177.584 0.157 0.000 1.091 128 A CA -0.643 51.321 52.037 -0.122 0.000 0.763 128 A CB 1.100 19.681 19.000 -0.698 0.000 1.248 128 A HN 0.793 nan 8.150 nan 0.000 0.442 129 K N 1.213 121.706 120.400 0.156 0.000 2.143 129 K HA 0.217 4.543 4.320 0.010 0.000 0.272 129 K C -0.076 176.586 176.600 0.104 0.000 1.001 129 K CA -0.410 55.992 56.287 0.191 0.000 0.915 129 K CB 0.403 32.957 32.500 0.090 0.000 1.047 129 K HN 0.892 nan 8.250 nan 0.000 0.458 130 N N 3.187 121.893 118.700 0.009 0.000 2.412 130 N HA 0.033 4.779 4.740 0.010 0.000 0.258 130 N C -0.618 174.747 175.510 -0.241 0.000 1.236 130 N CA -0.123 52.665 53.050 -0.437 0.000 0.882 130 N CB 0.396 38.661 38.487 -0.369 0.000 1.066 130 N HN 0.285 nan 8.380 nan 0.000 0.465 131 L N 1.527 122.588 121.223 -0.270 0.000 2.379 131 L HA 0.482 4.828 4.340 0.010 0.000 0.269 131 L C -1.671 175.139 176.870 -0.100 0.000 1.084 131 L CA -2.262 52.496 54.840 -0.137 0.000 0.802 131 L CB 0.621 42.612 42.059 -0.114 0.000 1.175 131 L HN 0.510 nan 8.230 nan 0.000 0.448 132 P HA 0.000 nan 4.420 nan 0.000 0.268 132 P C 0.596 177.851 177.300 -0.074 0.000 1.208 132 P CA -0.231 62.836 63.100 -0.056 0.000 0.777 132 P CB 0.483 32.157 31.700 -0.043 0.000 0.875 133 T N -0.955 113.566 114.554 -0.056 0.000 2.833 133 T HA -0.153 4.203 4.350 0.010 0.000 0.269 133 T C 1.759 176.406 174.700 -0.089 0.000 1.054 133 T CA 1.155 63.213 62.100 -0.070 0.000 1.135 133 T CB -0.917 67.934 68.868 -0.028 0.000 0.869 133 T HN 0.375 nan 8.240 nan 0.000 0.466 134 A N 1.449 124.231 122.820 -0.063 0.000 1.972 134 A HA -0.076 4.250 4.320 0.010 0.000 0.219 134 A C 2.290 179.829 177.584 -0.076 0.000 1.169 134 A CA 1.733 53.735 52.037 -0.058 0.000 0.635 134 A CB -0.727 18.250 19.000 -0.039 0.000 0.810 134 A HN 0.702 nan 8.150 nan 0.000 0.446 135 E N -1.747 118.398 120.200 -0.092 0.000 2.158 135 E HA -0.083 4.273 4.350 0.010 0.000 0.191 135 E C 1.301 177.811 176.600 -0.149 0.000 0.982 135 E CA 1.366 57.708 56.400 -0.098 0.000 0.823 135 E CB 0.046 29.694 29.700 -0.086 0.000 0.766 135 E HN 0.672 nan 8.360 nan 0.000 0.468 136 C N -1.507 117.640 119.300 -0.254 0.000 2.958 136 C HA 0.438 4.905 4.460 0.010 0.000 0.402 136 C C 2.448 176.995 174.990 -0.738 0.000 1.718 136 C CA 0.245 58.962 59.018 -0.502 0.000 2.267 136 C CB -0.424 26.921 27.740 -0.660 0.000 2.382 136 C HN 0.463 nan 8.230 nan 0.000 0.598 137 A N 1.243 123.585 122.820 -0.796 0.000 1.978 137 A HA 0.057 4.383 4.320 0.010 0.000 0.220 137 A C 2.200 179.662 177.584 -0.203 0.000 1.170 137 A CA 2.423 54.128 52.037 -0.553 0.000 0.636 137 A CB -0.891 18.036 19.000 -0.122 0.000 0.810 137 A HN 0.714 nan 8.150 nan 0.000 0.448 138 A N -1.047 121.687 122.820 -0.143 0.000 1.858 138 A HA -0.233 4.093 4.320 0.010 0.000 0.216 138 A C 2.445 180.013 177.584 -0.026 0.000 1.190 138 A CA 1.733 53.735 52.037 -0.058 0.000 0.617 138 A CB -1.470 17.501 19.000 -0.049 0.000 0.827 138 A HN 0.834 nan 8.150 nan 0.000 0.443 139 C N -0.869 118.424 119.300 -0.012 0.000 2.429 139 C HA -0.136 4.330 4.460 0.010 0.000 0.277 139 C C 2.608 177.657 174.990 0.098 0.000 1.262 139 C CA 1.356 60.405 59.018 0.051 0.000 1.733 139 C CB -1.646 26.131 27.740 0.062 0.000 2.010 139 C HN 0.684 nan 8.230 nan 0.000 0.483 140 H N 0.948 119.993 119.070 -0.042 0.000 2.319 140 H HA -0.138 4.424 4.556 0.010 0.000 0.299 140 H C 2.318 177.515 175.328 -0.219 0.000 1.092 140 H CA 2.030 58.009 56.048 -0.115 0.000 1.302 140 H CB -0.296 29.387 29.762 -0.132 0.000 1.373 140 H HN 0.688 nan 8.280 nan 0.000 0.497 141 K N 1.230 121.625 120.400 -0.008 0.000 2.288 141 K HA -0.082 4.244 4.320 0.010 0.000 0.201 141 K C 1.486 178.061 176.600 -0.042 0.000 1.048 141 K CA 1.298 57.572 56.287 -0.022 0.000 0.956 141 K CB 0.077 32.595 32.500 0.029 0.000 0.746 141 K HN 0.300 nan 8.250 nan 0.000 0.461 142 E N 0.282 120.463 120.200 -0.032 0.000 2.230 142 E HA 0.015 4.371 4.350 0.010 0.000 0.192 142 E C 1.083 177.663 176.600 -0.034 0.000 0.987 142 E CA 0.630 57.018 56.400 -0.020 0.000 0.841 142 E CB 0.266 29.967 29.700 0.002 0.000 0.783 142 E HN 0.413 nan 8.360 nan 0.000 0.481 143 N N -0.711 117.944 118.700 -0.075 0.000 2.218 143 N HA 0.117 4.864 4.740 0.010 0.000 0.224 143 N C -0.179 175.165 175.510 -0.276 0.000 1.248 143 N CA 0.116 53.145 53.050 -0.036 0.000 0.875 143 N CB 0.818 39.429 38.487 0.206 0.000 1.165 143 N HN -0.062 nan 8.380 nan 0.000 0.485 144 A N 1.686 124.043 122.820 -0.771 0.000 2.462 144 A HA 0.111 4.437 4.320 0.010 0.000 0.243 144 A C 1.415 178.709 177.584 -0.484 0.000 1.076 144 A CA -0.048 51.282 52.037 -1.178 0.000 0.773 144 A CB 0.739 18.957 19.000 -1.304 0.000 1.010 144 A HN 0.151 nan 8.150 nan 0.000 0.493 145 K N 0.729 120.902 120.400 -0.377 0.000 2.097 145 K HA -0.061 4.265 4.320 0.010 0.000 0.205 145 K C -0.294 176.265 176.600 -0.068 0.000 1.050 145 K CA 1.696 57.873 56.287 -0.182 0.000 0.938 145 K CB 0.063 32.464 32.500 -0.164 0.000 0.718 145 K HN 0.673 nan 8.250 nan 0.000 0.442 146 T N 1.432 115.973 114.554 -0.021 0.000 3.008 146 T HA 0.050 4.406 4.350 0.010 0.000 0.328 146 T C -1.365 173.490 174.700 0.258 0.000 1.020 146 T CA -0.548 61.656 62.100 0.174 0.000 1.043 146 T CB 1.289 70.362 68.868 0.343 0.000 1.010 146 T HN 0.286 nan 8.240 nan 0.000 0.466 147 D N 3.254 123.791 120.400 0.228 0.000 2.689 147 D HA -0.250 4.396 4.640 0.010 0.000 0.237 147 D C 0.791 177.145 176.300 0.090 0.000 1.148 147 D CA 1.006 55.202 54.000 0.327 0.000 0.656 147 D CB -1.222 39.956 40.800 0.630 0.000 1.050 147 D HN 0.915 nan 8.370 nan 0.000 0.426 148 M N -3.590 115.939 119.600 -0.119 0.000 2.943 148 M HA -0.292 4.194 4.480 0.010 0.000 0.198 148 M C -0.563 175.486 176.300 -0.418 0.000 0.606 148 M CA 0.804 55.919 55.300 -0.309 0.000 0.744 148 M CB -1.326 31.074 32.600 -0.334 0.000 2.671 148 M HN 0.064 nan 8.290 nan 0.000 0.342 149 V N 0.247 119.936 119.914 -0.375 0.000 2.495 149 V HA 0.351 4.477 4.120 0.010 0.000 0.298 149 V C 0.094 176.065 176.094 -0.205 0.000 1.031 149 V CA -0.405 61.754 62.300 -0.234 0.000 0.871 149 V CB 1.631 33.249 31.823 -0.343 0.000 0.988 149 V HN 0.197 nan 8.190 nan 0.000 0.432 150 F N 3.015 122.908 119.950 -0.095 0.000 2.668 150 F HA 0.070 4.603 4.527 0.010 0.000 0.365 150 F C 2.163 177.488 175.800 -0.792 0.000 1.165 150 F CA 0.195 57.965 58.000 -0.382 0.000 1.344 150 F CB -0.169 38.678 39.000 -0.254 0.000 1.658 150 F HN 0.734 nan 8.300 nan 0.000 0.620 151 T N -3.162 111.208 114.554 -0.306 0.000 2.977 151 T HA -0.232 4.124 4.350 0.010 0.000 0.271 151 T C 1.961 176.497 174.700 -0.273 0.000 1.105 151 T CA 0.989 62.981 62.100 -0.180 0.000 1.116 151 T CB -0.201 68.729 68.868 0.103 0.000 0.878 151 T HN 0.568 nan 8.240 nan 0.000 0.509 152 Q N 0.639 120.169 119.800 -0.450 0.000 2.368 152 Q HA -0.084 4.263 4.340 0.010 0.000 0.210 152 Q C 1.173 176.882 176.000 -0.486 0.000 0.982 152 Q CA 1.172 56.671 55.803 -0.507 0.000 0.884 152 Q CB -0.772 27.552 28.738 -0.689 0.000 0.933 152 Q HN 0.743 nan 8.270 nan 0.000 0.460 153 F N -0.734 119.054 119.950 -0.271 0.000 2.653 153 F HA 0.243 4.776 4.527 0.010 0.000 0.304 153 F C -0.279 175.519 175.800 -0.004 0.000 1.092 153 F CA -0.889 56.989 58.000 -0.204 0.000 1.279 153 F CB 0.759 39.602 39.000 -0.262 0.000 1.044 153 F HN -0.102 nan 8.300 nan 0.000 0.564 154 Y N 1.688 122.096 120.300 0.179 0.000 2.863 154 Y HA 0.312 4.869 4.550 0.011 0.000 0.348 154 Y C -1.897 174.067 175.900 0.106 0.000 1.028 154 Y CA -4.147 54.026 58.100 0.122 0.000 1.213 154 Y CB -0.281 38.230 38.460 0.084 0.000 1.120 154 Y HN -0.114 nan 8.280 nan 0.000 0.598 155 P HA -0.109 nan 4.420 nan 0.000 0.223 155 P C 1.412 178.825 177.300 0.189 0.000 1.151 155 P CA 0.857 64.071 63.100 0.189 0.000 0.787 155 P CB 0.666 32.456 31.700 0.150 0.000 0.788 156 V N 0.594 120.617 119.914 0.182 0.000 2.343 156 V HA -0.228 3.898 4.120 0.010 0.000 0.247 156 V C 2.768 179.034 176.094 0.286 0.000 1.051 156 V CA 1.606 64.018 62.300 0.187 0.000 1.036 156 V CB -1.251 30.632 31.823 0.101 0.000 0.654 156 V HN 0.036 nan 8.190 nan 0.000 0.451 157 L N -0.390 120.987 121.223 0.257 0.000 2.083 157 L HA -0.174 4.172 4.340 0.010 0.000 0.209 157 L C 2.749 179.906 176.870 0.478 0.000 1.083 157 L CA 1.607 56.601 54.840 0.257 0.000 0.752 157 L CB -0.554 41.428 42.059 -0.130 0.000 0.899 157 L HN 0.283 nan 8.230 nan 0.000 0.433 158 R N 0.840 121.536 120.500 0.327 0.000 2.070 158 R HA -0.148 4.198 4.340 0.010 0.000 0.233 158 R C 2.236 178.673 176.300 0.227 0.000 1.137 158 R CA 1.915 58.179 56.100 0.274 0.000 0.945 158 R CB -0.733 29.678 30.300 0.186 0.000 0.845 158 R HN 0.282 nan 8.270 nan 0.000 0.430 159 A N 0.244 123.186 122.820 0.203 0.000 1.933 159 A HA -0.023 4.304 4.320 0.010 0.000 0.218 159 A C 2.393 180.077 177.584 0.167 0.000 1.175 159 A CA 1.810 53.943 52.037 0.159 0.000 0.628 159 A CB -1.088 18.000 19.000 0.146 0.000 0.814 159 A HN 0.529 nan 8.150 nan 0.000 0.444 160 A N -0.150 122.821 122.820 0.251 0.000 1.877 160 A HA -0.188 4.138 4.320 0.010 0.000 0.216 160 A C 2.170 179.811 177.584 0.094 0.000 1.186 160 A CA 2.049 54.217 52.037 0.217 0.000 0.620 160 A CB -0.458 18.735 19.000 0.323 0.000 0.822 160 A HN 0.557 nan 8.150 nan 0.000 0.443 161 K N -0.510 119.978 120.400 0.147 0.000 2.025 161 K HA -0.017 4.309 4.320 0.010 0.000 0.207 161 K C 2.171 178.710 176.600 -0.102 0.000 1.049 161 K CA 1.171 57.361 56.287 -0.161 0.000 0.933 161 K CB -0.324 32.060 32.500 -0.193 0.000 0.714 161 K HN 0.332 nan 8.250 nan 0.000 0.438 162 A N 0.357 123.177 122.820 -0.001 0.000 1.930 162 A HA -0.102 4.224 4.320 0.010 0.000 0.217 162 A C 1.877 179.453 177.584 -0.013 0.000 1.175 162 A CA 2.110 54.142 52.037 -0.008 0.000 0.627 162 A CB -0.416 18.601 19.000 0.029 0.000 0.815 162 A HN 0.616 nan 8.150 nan 0.000 0.443 163 T N -6.535 108.022 114.554 0.005 0.000 3.058 163 T HA 0.437 4.793 4.350 0.010 0.000 0.278 163 T C 1.271 175.970 174.700 -0.001 0.000 0.974 163 T CA 1.021 63.124 62.100 0.005 0.000 0.893 163 T CB 0.297 69.181 68.868 0.026 0.000 1.138 163 T HN 1.714 nan 8.240 nan 0.000 0.529 164 G N 1.341 110.133 108.800 -0.013 0.000 2.168 164 G HA2 -0.218 3.748 3.960 0.010 0.000 0.263 164 G HA3 -0.218 3.748 3.960 0.010 0.000 0.263 164 G C -0.183 174.732 174.900 0.026 0.000 0.977 164 G CA 0.240 45.328 45.100 -0.021 0.000 0.659 164 G HN 0.595 nan 8.290 nan 0.000 0.533 165 E N 0.018 120.255 120.200 0.061 0.000 2.214 165 E HA 0.633 4.989 4.350 0.010 0.000 0.274 165 E C 0.049 176.739 176.600 0.150 0.000 0.977 165 E CA -0.503 55.951 56.400 0.089 0.000 0.827 165 E CB 1.492 31.237 29.700 0.074 0.000 1.130 165 E HN 0.048 nan 8.360 nan 0.000 0.394 166 S N 0.843 116.640 115.700 0.162 0.000 2.457 166 S HA 0.565 5.041 4.470 0.010 0.000 0.237 166 S C 0.034 174.713 174.600 0.132 0.000 1.213 166 S CA -0.250 58.072 58.200 0.204 0.000 1.218 166 S CB 0.488 63.849 63.200 0.269 0.000 0.922 166 S HN 0.619 nan 8.310 nan 0.000 0.488 167 G N 0.585 109.451 108.800 0.110 0.000 2.340 167 G HA2 0.315 4.281 3.960 0.010 0.000 0.300 167 G HA3 0.315 4.281 3.960 0.010 0.000 0.300 167 G C -0.821 174.121 174.900 0.071 0.000 1.488 167 G CA -0.494 44.655 45.100 0.082 0.000 0.878 167 G HN 0.567 nan 8.290 nan 0.000 0.618 168 V N -1.292 118.658 119.914 0.059 0.000 2.740 168 V HA 0.672 4.798 4.120 0.010 0.000 0.303 168 V C 0.306 176.426 176.094 0.044 0.000 1.054 168 V CA -0.446 61.884 62.300 0.050 0.000 1.106 168 V CB 1.024 32.873 31.823 0.044 0.000 0.957 168 V HN 0.925 nan 8.190 nan 0.000 0.486 169 V N 4.245 124.183 119.914 0.040 0.000 2.680 169 V HA 0.811 4.938 4.120 0.010 0.000 0.309 169 V C 0.738 176.849 176.094 0.028 0.000 1.052 169 V CA -0.008 62.312 62.300 0.033 0.000 0.908 169 V CB 1.402 33.245 31.823 0.033 0.000 1.001 169 V HN 1.444 nan 8.190 nan 0.000 0.431 170 A N 0.000 122.835 122.820 0.024 0.000 2.254 170 A HA 0.000 4.326 4.320 0.010 0.000 0.244 170 A CA 0.000 52.049 52.037 0.021 0.000 0.836 170 A CB 0.000 19.011 19.000 0.019 0.000 0.831 170 A HN 0.000 nan 8.150 nan 0.000 0.486