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 2je3_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 0.000 177.571 177.584 -0.022 0.000 1.274 1 A CA 0.000 52.020 52.037 -0.027 0.000 0.836 1 A CB 0.000 18.971 19.000 -0.048 0.000 0.831 2 G N -0.815 107.979 108.800 -0.010 0.000 2.543 2 G HA2 0.441 4.407 3.960 0.010 0.000 0.267 2 G HA3 0.441 4.407 3.960 0.010 0.000 0.267 2 G C 0.790 175.685 174.900 -0.008 0.000 1.406 2 G CA 0.585 45.674 45.100 -0.018 0.000 1.048 2 G HN 0.839 nan 8.290 nan 0.000 0.548 3 V N 0.330 120.225 119.914 -0.032 0.000 3.306 3 V HA 0.326 4.452 4.120 0.010 0.000 0.264 3 V C 1.808 177.908 176.094 0.010 0.000 1.149 3 V CA 0.975 63.264 62.300 -0.019 0.000 1.143 3 V CB -0.823 30.948 31.823 -0.088 0.000 0.767 3 V HN 0.815 nan 8.190 nan 0.000 0.476 4 A N 0.976 123.797 122.820 0.002 0.000 2.511 4 A HA 0.306 4.632 4.320 0.010 0.000 0.242 4 A C 0.115 177.571 177.584 -0.212 0.000 1.069 4 A CA 0.192 52.156 52.037 -0.121 0.000 0.763 4 A CB 0.018 18.965 19.000 -0.089 0.000 1.001 4 A HN 0.441 nan 8.150 nan 0.000 0.498 5 E N 1.127 121.100 120.200 -0.377 0.000 2.187 5 E HA 0.580 4.936 4.350 0.010 0.000 0.268 5 E C -1.473 174.807 176.600 -0.533 0.000 0.896 5 E CA -0.067 56.168 56.400 -0.276 0.000 0.766 5 E CB 1.569 31.195 29.700 -0.124 0.000 1.142 5 E HN 0.475 nan 8.360 nan 0.000 0.408 6 F N 1.889 121.859 119.950 0.032 0.000 2.532 6 F HA 0.247 4.780 4.527 0.010 0.000 0.321 6 F C 0.983 176.806 175.800 0.037 0.000 1.089 6 F CA -1.133 56.893 58.000 0.043 0.000 0.926 6 F CB 1.212 40.240 39.000 0.048 0.000 1.168 6 F HN 0.292 nan 8.300 nan 0.000 0.459 7 N N 0.161 118.991 118.700 0.216 0.000 2.327 7 N HA 0.066 4.812 4.740 0.010 0.000 0.257 7 N C 0.359 175.952 175.510 0.138 0.000 1.281 7 N CA -0.296 52.838 53.050 0.140 0.000 0.942 7 N CB 0.302 38.851 38.487 0.103 0.000 1.199 7 N HN 0.474 nan 8.380 nan 0.000 0.532 8 D N -1.007 119.447 120.400 0.090 0.000 2.182 8 D HA -0.194 4.452 4.640 0.010 0.000 0.201 8 D C 1.194 177.534 176.300 0.067 0.000 0.986 8 D CA 1.504 55.545 54.000 0.068 0.000 0.847 8 D CB -0.182 40.647 40.800 0.048 0.000 0.942 8 D HN 0.840 nan 8.370 nan 0.000 0.467 9 K N -0.448 120.000 120.400 0.081 0.000 2.505 9 K HA 0.161 4.487 4.320 0.010 0.000 0.192 9 K C 1.090 177.749 176.600 0.099 0.000 1.025 9 K CA 0.754 57.087 56.287 0.077 0.000 1.086 9 K CB 0.244 32.786 32.500 0.070 0.000 0.840 9 K HN 0.060 nan 8.250 nan 0.000 0.514 10 G N 0.923 109.802 108.800 0.131 0.000 2.157 10 G HA2 -0.276 3.690 3.960 0.010 0.000 0.248 10 G HA3 -0.276 3.690 3.960 0.010 0.000 0.248 10 G C -0.603 174.495 174.900 0.330 0.000 0.979 10 G CA 0.152 45.339 45.100 0.145 0.000 0.650 10 G HN 0.531 nan 8.290 nan 0.000 0.529 11 E N -0.436 119.957 120.200 0.322 0.000 2.366 11 E HA 0.481 4.837 4.350 0.010 0.000 0.266 11 E C 0.245 177.068 176.600 0.372 0.000 1.051 11 E CA -0.787 55.817 56.400 0.339 0.000 0.884 11 E CB 1.367 31.187 29.700 0.200 0.000 1.006 11 E HN 0.249 nan 8.360 nan 0.000 0.417 12 L N 4.037 125.376 121.223 0.194 0.000 2.319 12 L HA 0.186 4.532 4.340 0.010 0.000 0.280 12 L C -0.934 175.923 176.870 -0.022 0.000 1.099 12 L CA 0.227 54.937 54.840 -0.217 0.000 0.828 12 L CB 0.291 41.885 42.059 -0.774 0.000 1.150 12 L HN 0.438 nan 8.230 nan 0.000 0.442 13 L N 5.548 126.707 121.223 -0.106 0.000 2.426 13 L HA 0.164 4.510 4.340 0.010 0.000 0.271 13 L C 0.279 177.087 176.870 -0.103 0.000 1.169 13 L CA -0.473 54.356 54.840 -0.019 0.000 0.836 13 L CB 0.447 42.462 42.059 -0.073 0.000 1.112 13 L HN 0.560 nan 8.230 nan 0.000 0.465 14 L N 4.444 125.530 121.223 -0.227 0.000 2.737 14 L HA -0.060 4.286 4.340 0.010 0.000 0.279 14 L C -1.813 174.801 176.870 -0.426 0.000 1.200 14 L CA -1.058 53.357 54.840 -0.708 0.000 0.952 14 L CB -0.058 41.712 42.059 -0.482 0.000 1.240 14 L HN 0.383 nan 8.230 nan 0.000 0.486 15 P HA 0.057 nan 4.420 nan 0.000 0.267 15 P C -0.975 176.241 177.300 -0.140 0.000 1.200 15 P CA 0.038 63.010 63.100 -0.214 0.000 0.772 15 P CB 0.507 32.035 31.700 -0.287 0.000 0.855 16 K N 2.638 122.982 120.400 -0.094 0.000 2.159 16 K HA 0.235 4.561 4.320 0.010 0.000 0.266 16 K C 0.086 176.552 176.600 -0.223 0.000 0.975 16 K CA -0.559 55.645 56.287 -0.139 0.000 0.865 16 K CB 0.705 33.158 32.500 -0.078 0.000 1.087 16 K HN 0.400 nan 8.250 nan 0.000 0.446 17 N N 1.821 120.283 118.700 -0.397 0.000 2.708 17 N HA -0.223 4.523 4.740 0.010 0.000 0.249 17 N C 0.456 175.508 175.510 -0.763 0.000 1.097 17 N CA 1.090 53.843 53.050 -0.494 0.000 0.710 17 N CB -1.555 36.797 38.487 -0.225 0.000 1.032 17 N HN 0.693 nan 8.380 nan 0.000 0.551 18 Y N -0.603 119.082 120.300 -1.024 0.000 2.497 18 Y HA 0.064 4.619 4.550 0.010 0.000 0.292 18 Y C 2.001 177.062 175.900 -1.399 0.000 1.137 18 Y CA 0.763 57.711 58.100 -1.920 0.000 1.285 18 Y CB -0.421 36.917 38.460 -1.871 0.000 0.991 18 Y HN 0.042 nan 8.280 nan 0.000 0.556 19 R N 0.874 120.575 120.500 -1.332 0.000 2.280 19 R HA -0.046 4.300 4.340 0.010 0.000 0.207 19 R C 1.160 177.190 176.300 -0.449 0.000 1.043 19 R CA 1.162 56.682 56.100 -0.967 0.000 1.006 19 R CB -0.190 29.722 30.300 -0.647 0.000 0.885 19 R HN 0.569 nan 8.270 nan 0.000 0.467 20 E N -0.710 119.285 120.200 -0.341 0.000 2.489 20 E HA -0.050 4.306 4.350 0.010 0.000 0.193 20 E C -0.147 176.569 176.600 0.193 0.000 1.057 20 E CA -0.124 56.250 56.400 -0.044 0.000 0.866 20 E CB 0.213 29.902 29.700 -0.019 0.000 0.916 20 E HN 0.156 nan 8.360 nan 0.000 0.500 21 W N 0.858 122.095 121.300 -0.105 0.000 1.833 21 W HA 0.163 4.829 4.660 0.009 0.000 0.390 21 W C 0.446 177.034 176.519 0.114 0.000 1.680 21 W CA -1.187 56.170 57.345 0.021 0.000 1.828 21 W CB -0.287 29.205 29.460 0.054 0.000 1.357 21 W HN -0.367 nan 8.180 nan 0.000 0.720 22 V N 3.766 123.860 119.914 0.300 0.000 2.408 22 V HA 0.058 4.184 4.120 0.010 0.000 0.267 22 V C 0.571 176.726 176.094 0.102 0.000 1.047 22 V CA -0.745 61.569 62.300 0.023 0.000 0.937 22 V CB 0.225 31.770 31.823 -0.462 0.000 0.999 22 V HN 0.290 nan 8.190 nan 0.000 0.472 23 M N 5.945 125.580 119.600 0.058 0.000 2.184 23 M HA 0.151 4.637 4.480 0.010 0.000 0.351 23 M C 0.710 176.899 176.300 -0.184 0.000 1.395 23 M CA 0.291 55.487 55.300 -0.173 0.000 1.117 23 M CB 1.253 33.741 32.600 -0.188 0.000 1.708 23 M HN 0.695 nan 8.290 nan 0.000 0.468 24 V N 2.600 122.365 119.914 -0.249 0.000 3.621 24 V HA 0.599 4.724 4.120 0.010 0.000 0.263 24 V C 0.568 176.576 176.094 -0.144 0.000 1.272 24 V CA 0.672 62.859 62.300 -0.188 0.000 1.080 24 V CB 0.029 31.731 31.823 -0.202 0.000 0.816 24 V HN 0.851 nan 8.190 nan 0.000 0.451 25 G N 0.141 108.807 108.800 -0.224 0.000 2.616 25 G HA2 0.538 4.504 3.960 0.010 0.000 0.294 25 G HA3 0.538 4.504 3.960 0.010 0.000 0.294 25 G C -0.886 173.979 174.900 -0.060 0.000 1.489 25 G CA 0.132 45.230 45.100 -0.004 0.000 0.836 25 G HN 0.663 nan 8.290 nan 0.000 0.527 26 T N -1.323 113.244 114.554 0.022 0.000 2.848 26 T HA 0.758 5.114 4.350 0.010 0.000 0.285 26 T C -0.654 174.058 174.700 0.020 0.000 0.995 26 T CA -0.712 61.385 62.100 -0.005 0.000 0.970 26 T CB 2.389 71.247 68.868 -0.016 0.000 0.976 26 T HN 0.493 nan 8.240 nan 0.000 0.441 27 Q N 1.182 120.978 119.800 -0.006 0.000 2.399 27 Q HA 0.795 5.141 4.340 0.010 0.000 0.276 27 Q C -1.113 174.847 176.000 -0.067 0.000 1.098 27 Q CA -0.886 54.888 55.803 -0.049 0.000 0.827 27 Q CB 2.673 31.363 28.738 -0.080 0.000 1.386 27 Q HN 0.725 nan 8.270 nan 0.000 0.443 28 V N 0.607 120.464 119.914 -0.094 0.000 2.588 28 V HA 0.573 4.699 4.120 0.010 0.000 0.304 28 V C -0.687 175.332 176.094 -0.125 0.000 1.042 28 V CA -0.838 61.402 62.300 -0.099 0.000 0.877 28 V CB 2.162 33.931 31.823 -0.090 0.000 0.996 28 V HN 0.786 nan 8.190 nan 0.000 0.425 29 T N 6.916 121.395 114.554 -0.124 0.000 2.749 29 T HA 0.468 4.824 4.350 0.010 0.000 0.287 29 T C -2.162 172.458 174.700 -0.133 0.000 0.970 29 T CA -0.762 61.261 62.100 -0.129 0.000 0.980 29 T CB 1.596 70.394 68.868 -0.117 0.000 0.924 29 T HN 0.580 nan 8.240 nan 0.000 0.456 42 E N 0.401 120.532 120.200 -0.114 0.000 2.331 42 E HA 0.643 4.999 4.350 0.010 0.000 0.275 42 E C -1.763 174.782 176.600 -0.091 0.000 0.895 42 E CA -0.581 55.761 56.400 -0.096 0.000 0.753 42 E CB 1.810 31.460 29.700 -0.083 0.000 1.216 42 E HN 0.261 nan 8.360 nan 0.000 0.434 43 I N 2.996 123.522 120.570 -0.074 0.000 2.493 43 I HA 0.487 4.663 4.170 0.010 0.000 0.298 43 I C -0.140 175.958 176.117 -0.031 0.000 0.998 43 I CA -0.724 60.544 61.300 -0.053 0.000 1.137 43 I CB 1.698 39.674 38.000 -0.040 0.000 1.310 43 I HN 0.339 nan 8.210 nan 0.000 0.445 44 R N 2.886 123.370 120.500 -0.027 0.000 2.534 44 R HA 0.574 4.920 4.340 0.010 0.000 0.301 44 R C -0.820 175.467 176.300 -0.022 0.000 0.961 44 R CA -0.669 55.425 56.100 -0.009 0.000 0.871 44 R CB 2.329 32.621 30.300 -0.014 0.000 1.170 44 R HN 0.707 nan 8.270 nan 0.000 0.446 45 T N -1.053 113.485 114.554 -0.026 0.000 2.863 45 T HA 0.571 4.927 4.350 0.010 0.000 0.285 45 T C -0.537 174.005 174.700 -0.263 0.000 1.009 45 T CA -0.670 61.336 62.100 -0.157 0.000 0.989 45 T CB 1.615 70.368 68.868 -0.191 0.000 1.004 45 T HN 0.164 nan 8.240 nan 0.000 0.455 46 V N 4.020 123.685 119.914 -0.414 0.000 2.495 46 V HA 0.536 4.662 4.120 0.010 0.000 0.298 46 V C -1.247 174.569 176.094 -0.463 0.000 1.031 46 V CA -0.873 61.212 62.300 -0.359 0.000 0.871 46 V CB 0.972 32.510 31.823 -0.475 0.000 0.988 46 V HN 0.945 nan 8.190 nan 0.000 0.432 47 Y N 2.527 122.837 120.300 0.016 0.000 2.485 47 Y HA 0.735 5.292 4.550 0.010 0.000 0.345 47 Y C -0.093 175.945 175.900 0.230 0.000 0.998 47 Y CA -1.033 57.154 58.100 0.146 0.000 1.059 47 Y CB 2.303 40.923 38.460 0.266 0.000 1.234 47 Y HN 0.347 nan 8.280 nan 0.000 0.461 48 V N 2.170 122.312 119.914 0.380 0.000 2.540 48 V HA 0.195 4.321 4.120 0.010 0.000 0.302 48 V C -0.803 175.375 176.094 0.141 0.000 1.035 48 V CA -1.216 61.251 62.300 0.277 0.000 0.873 48 V CB 1.690 33.656 31.823 0.238 0.000 0.992 48 V HN 0.873 nan 8.190 nan 0.000 0.428 49 D N 5.833 126.058 120.400 -0.291 0.000 2.443 49 D HA 0.104 4.750 4.640 0.010 0.000 0.239 49 D C -1.731 174.339 176.300 -0.384 0.000 1.136 49 D CA -0.865 52.492 54.000 -1.072 0.000 0.879 49 D CB 0.875 40.798 40.800 -1.461 0.000 1.195 49 D HN 0.244 nan 8.370 nan 0.000 0.443 50 P HA -0.211 nan 4.420 nan 0.000 0.215 50 P C 1.190 178.524 177.300 0.056 0.000 1.153 50 P CA 1.291 64.373 63.100 -0.030 0.000 0.853 50 P CB 0.104 31.783 31.700 -0.035 0.000 0.788 51 E N -0.084 120.095 120.200 -0.035 0.000 2.077 51 E HA -0.124 4.232 4.350 0.010 0.000 0.193 51 E C 2.015 178.670 176.600 0.092 0.000 0.989 51 E CA 1.604 58.020 56.400 0.025 0.000 0.800 51 E CB -0.772 28.916 29.700 -0.020 0.000 0.746 51 E HN 0.055 nan 8.360 nan 0.000 0.452 52 S N -0.608 115.140 115.700 0.080 0.000 2.383 52 S HA -0.145 4.331 4.470 0.010 0.000 0.227 52 S C 1.628 176.422 174.600 0.323 0.000 1.026 52 S CA 1.034 59.354 58.200 0.200 0.000 0.981 52 S CB -0.530 62.781 63.200 0.185 0.000 0.818 52 S HN 0.456 nan 8.310 nan 0.000 0.472 53 Y N 2.553 122.953 120.300 0.167 0.000 2.181 53 Y HA -0.094 4.459 4.550 0.006 0.000 0.288 53 Y C 2.409 178.448 175.900 0.231 0.000 1.146 53 Y CA 0.868 59.091 58.100 0.206 0.000 1.164 53 Y CB -0.797 37.739 38.460 0.127 0.000 0.982 53 Y HN 0.207 nan 8.280 nan 0.000 0.515 54 A N -0.546 122.365 122.820 0.151 0.000 1.883 54 A HA -0.296 4.030 4.320 0.010 0.000 0.217 54 A C 2.064 179.664 177.584 0.026 0.000 1.186 54 A CA 2.138 54.207 52.037 0.054 0.000 0.624 54 A CB -1.374 17.690 19.000 0.106 0.000 0.822 54 A HN 0.726 nan 8.150 nan 0.000 0.444 55 H N -1.920 117.164 119.070 0.024 0.000 2.353 55 H HA -0.189 4.372 4.556 0.008 0.000 0.300 55 H C 1.889 177.207 175.328 -0.018 0.000 1.090 55 H CA 2.072 58.127 56.048 0.011 0.000 1.327 55 H CB -0.310 29.483 29.762 0.051 0.000 1.383 55 H HN 0.694 nan 8.280 nan 0.000 0.508 56 W N 2.184 123.409 121.300 -0.123 0.000 2.318 56 W HA -0.234 4.430 4.660 0.006 0.000 0.313 56 W C 1.610 177.932 176.519 -0.329 0.000 1.221 56 W CA 1.889 59.080 57.345 -0.256 0.000 1.266 56 W CB -0.264 29.062 29.460 -0.224 0.000 1.150 56 W HN 0.249 nan 8.180 nan 0.000 0.496 57 K N 0.158 120.421 120.400 -0.228 0.000 2.074 57 K HA -0.205 4.121 4.320 0.010 0.000 0.209 57 K C 2.081 178.506 176.600 -0.291 0.000 1.048 57 K CA 2.023 58.151 56.287 -0.264 0.000 0.926 57 K CB -0.241 32.118 32.500 -0.235 0.000 0.713 57 K HN 0.130 nan 8.250 nan 0.000 0.444 58 K N -0.388 119.832 120.400 -0.300 0.000 2.243 58 K HA -0.037 4.289 4.320 0.010 0.000 0.201 58 K C 1.900 178.279 176.600 -0.369 0.000 1.051 58 K CA 1.624 57.739 56.287 -0.286 0.000 0.970 58 K CB 0.304 32.655 32.500 -0.249 0.000 0.755 58 K HN 0.318 nan 8.250 nan 0.000 0.465 59 T N -4.476 109.768 114.554 -0.517 0.000 2.969 59 T HA 0.193 4.549 4.350 0.010 0.000 0.258 59 T C 1.309 175.653 174.700 -0.593 0.000 0.962 59 T CA 0.447 62.243 62.100 -0.506 0.000 0.903 59 T CB 0.743 69.270 68.868 -0.569 0.000 1.177 59 T HN 0.228 nan 8.240 nan 0.000 0.511 60 G N 1.409 109.639 108.800 -0.950 0.000 2.203 60 G HA2 -0.221 3.745 3.960 0.010 0.000 0.263 60 G HA3 -0.221 3.745 3.960 0.010 0.000 0.263 60 G C -0.305 173.849 174.900 -1.244 0.000 1.012 60 G CA 0.519 44.725 45.100 -1.491 0.000 0.749 60 G HN 0.717 nan 8.290 nan 0.000 0.512 61 E N -1.427 118.360 120.200 -0.688 0.000 2.312 61 E HA 0.595 4.951 4.350 0.010 0.000 0.267 61 E C -0.699 175.988 176.600 0.145 0.000 0.894 61 E CA -1.070 55.221 56.400 -0.182 0.000 0.773 61 E CB 1.246 30.935 29.700 -0.017 0.000 1.241 61 E HN 0.119 nan 8.360 nan 0.000 0.432 62 F N 2.452 122.708 119.950 0.509 0.000 2.413 62 F HA 0.207 4.739 4.527 0.008 0.000 0.359 62 F C 1.084 177.030 175.800 0.244 0.000 1.122 62 F CA -0.813 57.458 58.000 0.451 0.000 1.160 62 F CB 0.496 39.806 39.000 0.516 0.000 1.146 62 F HN 0.249 nan 8.300 nan 0.000 0.514 63 R N 1.298 121.991 120.500 0.322 0.000 2.734 63 R HA 0.064 4.410 4.340 0.010 0.000 0.266 63 R C -0.526 175.761 176.300 -0.021 0.000 1.044 63 R CA -0.835 55.253 56.100 -0.021 0.000 1.128 63 R CB 0.335 30.424 30.300 -0.352 0.000 1.010 63 R HN 0.393 nan 8.270 nan 0.000 0.461 64 D N 0.757 121.106 120.400 -0.085 0.000 2.487 64 D HA 0.123 4.769 4.640 0.010 0.000 0.243 64 D C 1.122 177.362 176.300 -0.098 0.000 1.154 64 D CA 2.004 55.941 54.000 -0.105 0.000 0.876 64 D CB 0.687 41.431 40.800 -0.093 0.000 1.161 64 D HN 0.753 nan 8.370 nan 0.000 0.478 65 G N 2.290 111.030 108.800 -0.099 0.000 2.195 65 G HA2 -0.252 3.714 3.960 0.010 0.000 0.224 65 G HA3 -0.252 3.714 3.960 0.010 0.000 0.224 65 G C 0.645 175.524 174.900 -0.035 0.000 0.990 65 G CA 0.187 45.258 45.100 -0.048 0.000 0.639 65 G HN 0.647 nan 8.290 nan 0.000 0.514 66 T N 1.221 115.744 114.554 -0.053 0.000 2.905 66 T HA 0.390 4.746 4.350 0.010 0.000 0.299 66 T C 0.411 175.141 174.700 0.050 0.000 1.024 66 T CA 0.748 62.865 62.100 0.029 0.000 1.151 66 T CB 1.752 70.707 68.868 0.146 0.000 0.987 66 T HN 0.668 nan 8.240 nan 0.000 0.535 67 V N 4.214 124.178 119.914 0.084 0.000 2.495 67 V HA 0.623 4.749 4.120 0.010 0.000 0.298 67 V C 0.493 176.748 176.094 0.268 0.000 1.031 67 V CA -0.978 61.434 62.300 0.186 0.000 0.871 67 V CB 1.908 33.849 31.823 0.195 0.000 0.988 67 V HN 1.081 nan 8.190 nan 0.000 0.432 68 T N 1.912 116.646 114.554 0.300 0.000 2.912 68 T HA 0.838 5.194 4.350 0.010 0.000 0.288 68 T C -0.926 173.929 174.700 0.259 0.000 1.030 68 T CA -0.680 61.581 62.100 0.269 0.000 1.020 68 T CB 1.894 70.829 68.868 0.111 0.000 1.056 68 T HN 0.362 nan 8.240 nan 0.000 0.480 69 V N 2.521 122.582 119.914 0.245 0.000 2.638 69 V HA 0.602 4.728 4.120 0.010 0.000 0.306 69 V C -0.389 175.778 176.094 0.122 0.000 1.052 69 V CA -0.959 61.398 62.300 0.095 0.000 0.885 69 V CB 1.995 33.714 31.823 -0.172 0.000 0.999 69 V HN 1.060 nan 8.190 nan 0.000 0.424 70 K N 3.513 123.960 120.400 0.079 0.000 2.394 70 K HA 0.534 4.860 4.320 0.010 0.000 0.260 70 K C -0.603 176.036 176.600 0.065 0.000 0.967 70 K CA -0.452 55.882 56.287 0.079 0.000 0.855 70 K CB 1.457 34.016 32.500 0.098 0.000 1.101 70 K HN 0.818 nan 8.250 nan 0.000 0.433 71 E N 4.683 124.952 120.200 0.116 0.000 2.156 71 E HA 0.258 4.614 4.350 0.010 0.000 0.279 71 E C -1.299 175.383 176.600 0.137 0.000 0.965 71 E CA -0.827 55.670 56.400 0.162 0.000 0.789 71 E CB 0.761 30.668 29.700 0.345 0.000 1.098 71 E HN 0.405 nan 8.360 nan 0.000 0.397 72 L N 5.073 126.349 121.223 0.089 0.000 2.295 72 L HA 0.455 4.801 4.340 0.010 0.000 0.285 72 L C -0.558 176.351 176.870 0.065 0.000 1.035 72 L CA -0.729 54.130 54.840 0.031 0.000 0.806 72 L CB 1.447 43.474 42.059 -0.054 0.000 1.214 72 L HN 0.439 nan 8.230 nan 0.000 0.426 73 V N -0.441 119.478 119.914 0.008 0.000 2.962 73 V HA 0.885 5.011 4.120 0.010 0.000 0.313 73 V C 0.135 176.177 176.094 -0.086 0.000 1.099 73 V CA -0.708 61.555 62.300 -0.061 0.000 0.971 73 V CB 1.731 33.458 31.823 -0.161 0.000 1.028 73 V HN 0.809 nan 8.190 nan 0.000 0.430 74 S N 2.364 118.002 115.700 -0.103 0.000 2.634 74 S HA 0.686 5.162 4.470 0.010 0.000 0.261 74 S C -0.105 174.399 174.600 -0.160 0.000 1.271 74 S CA -0.529 57.604 58.200 -0.112 0.000 0.985 74 S CB 1.409 64.553 63.200 -0.093 0.000 0.968 74 S HN 1.228 nan 8.310 nan 0.000 0.568 75 V N 1.223 121.034 119.914 -0.172 0.000 2.417 75 V HA 0.650 4.776 4.120 0.010 0.000 0.291 75 V C 0.944 176.842 176.094 -0.326 0.000 1.024 75 V CA -0.316 61.851 62.300 -0.222 0.000 0.861 75 V CB 1.089 32.818 31.823 -0.156 0.000 0.985 75 V HN 1.131 nan 8.190 nan 0.000 0.436 76 G N 2.526 110.892 108.800 -0.723 0.000 2.448 76 G HA2 0.538 4.504 3.960 0.010 0.000 0.285 76 G HA3 0.538 4.504 3.960 0.010 0.000 0.285 76 G C -1.023 173.442 174.900 -0.725 0.000 1.176 76 G CA -0.432 44.008 45.100 -1.101 0.000 0.852 76 G HN 0.638 nan 8.290 nan 0.000 0.530 77 D N -0.141 120.115 120.400 -0.240 0.000 2.256 77 D HA 0.343 4.989 4.640 0.010 0.000 0.240 77 D C 0.067 176.439 176.300 0.121 0.000 1.062 77 D CA -0.308 53.649 54.000 -0.071 0.000 0.832 77 D CB 2.245 43.049 40.800 0.006 0.000 1.135 77 D HN 0.409 nan 8.370 nan 0.000 0.484 78 R N 1.842 122.358 120.500 0.028 0.000 2.393 78 R HA 0.338 4.684 4.340 0.010 0.000 0.310 78 R C -0.842 175.413 176.300 -0.076 0.000 0.968 78 R CA -0.718 55.412 56.100 0.050 0.000 0.867 78 R CB 0.714 31.047 30.300 0.054 0.000 1.124 78 R HN 0.036 nan 8.270 nan 0.000 0.450 79 K N 3.289 123.664 120.400 -0.041 0.000 2.450 79 K HA 0.378 4.704 4.320 0.010 0.000 0.257 79 K C -0.064 176.513 176.600 -0.039 0.000 0.953 79 K CA -0.066 56.193 56.287 -0.048 0.000 0.844 79 K CB 1.570 34.053 32.500 -0.028 0.000 1.103 79 K HN 0.968 nan 8.250 nan 0.000 0.429 80 G N 4.528 113.303 108.800 -0.042 0.000 2.698 80 G HA2 -0.228 3.738 3.960 0.010 0.000 0.233 80 G HA3 -0.228 3.738 3.960 0.010 0.000 0.233 80 G C -2.459 172.415 174.900 -0.043 0.000 1.352 80 G CA -0.761 44.318 45.100 -0.036 0.000 0.879 80 G HN 0.431 nan 8.290 nan 0.000 0.567 86 G N -0.118 108.506 108.800 -0.294 0.000 2.430 86 G HA2 0.513 4.479 3.960 0.010 0.000 0.300 86 G HA3 0.513 4.479 3.960 0.010 0.000 0.300 86 G C -2.223 172.223 174.900 -0.757 0.000 1.330 86 G CA -0.530 44.361 45.100 -0.348 0.000 0.813 86 G HN 0.265 nan 8.290 nan 0.000 0.487 87 Y N -0.647 119.700 120.300 0.079 0.000 2.509 87 Y HA 0.783 5.339 4.550 0.010 0.000 0.341 87 Y C 0.110 176.085 175.900 0.125 0.000 1.038 87 Y CA -0.664 57.453 58.100 0.028 0.000 1.089 87 Y CB 2.294 40.724 38.460 -0.051 0.000 1.241 87 Y HN 0.723 nan 8.280 nan 0.000 0.468 88 F N -1.564 118.441 119.950 0.093 0.000 2.685 88 F HA 0.690 5.223 4.527 0.009 0.000 0.315 88 F C -1.300 174.509 175.800 0.014 0.000 1.126 88 F CA -2.013 56.007 58.000 0.033 0.000 0.950 88 F CB 1.219 40.215 39.000 -0.005 0.000 1.360 88 F HN 0.244 nan 8.300 nan 0.000 0.469 89 M N 2.404 122.098 119.600 0.158 0.000 2.307 89 M HA 0.289 4.775 4.480 0.010 0.000 0.346 89 M C 0.771 177.033 176.300 -0.064 0.000 1.552 89 M CA 0.525 55.819 55.300 -0.011 0.000 1.116 89 M CB 0.461 33.068 32.600 0.013 0.000 1.889 89 M HN 0.995 nan 8.290 nan 0.000 0.460 90 G N 3.044 111.707 108.800 -0.229 0.000 3.199 90 G HA2 0.117 4.083 3.960 0.010 0.000 0.184 90 G HA3 0.117 4.083 3.960 0.010 0.000 0.184 90 G C -0.265 174.513 174.900 -0.204 0.000 1.974 90 G CA -0.289 44.690 45.100 -0.202 0.000 0.885 90 G HN 0.586 nan 8.290 nan 0.000 0.575 91 D N -0.027 120.272 120.400 -0.168 0.000 2.210 91 D HA 0.324 4.970 4.640 0.010 0.000 0.249 91 D C -0.844 175.360 176.300 -0.160 0.000 1.062 91 D CA -0.117 53.804 54.000 -0.131 0.000 0.891 91 D CB 1.231 42.024 40.800 -0.013 0.000 1.186 91 D HN 0.210 nan 8.370 nan 0.000 0.432 92 Y N 1.051 121.411 120.300 0.101 0.000 2.544 92 Y HA 0.067 4.624 4.550 0.011 0.000 0.330 92 Y C 1.665 177.672 175.900 0.180 0.000 1.136 92 Y CA -0.109 58.078 58.100 0.145 0.000 1.417 92 Y CB 0.391 38.972 38.460 0.202 0.000 1.229 92 Y HN 0.326 nan 8.280 nan 0.000 0.532 93 I N -0.402 120.288 120.570 0.200 0.000 4.338 93 I HA 0.666 4.842 4.170 0.010 0.000 0.329 93 I C 0.561 176.445 176.117 -0.389 0.000 1.378 93 I CA -0.025 61.309 61.300 0.057 0.000 1.170 93 I CB 0.839 38.843 38.000 0.008 0.000 1.206 93 I HN 0.581 nan 8.210 nan 0.000 0.432 94 G N 1.519 109.917 108.800 -0.670 0.000 2.489 94 G HA2 0.582 4.548 3.960 0.010 0.000 0.291 94 G HA3 0.582 4.548 3.960 0.010 0.000 0.291 94 G C -2.474 172.111 174.900 -0.525 0.000 1.487 94 G CA -0.592 43.889 45.100 -1.031 0.000 0.795 94 G HN 0.070 nan 8.290 nan 0.000 0.513 95 L N 0.134 121.169 121.223 -0.313 0.000 2.614 95 L HA 0.653 4.999 4.340 0.010 0.000 0.264 95 L C -0.710 176.247 176.870 0.144 0.000 0.940 95 L CA -0.368 54.485 54.840 0.021 0.000 0.903 95 L CB 1.980 44.142 42.059 0.172 0.000 1.306 95 L HN 0.737 nan 8.230 nan 0.000 0.410 96 E N 2.923 123.196 120.200 0.120 0.000 2.320 96 E HA 0.942 5.298 4.350 0.010 0.000 0.264 96 E C -1.230 175.491 176.600 0.201 0.000 0.923 96 E CA -1.084 55.427 56.400 0.184 0.000 0.796 96 E CB 2.333 32.117 29.700 0.140 0.000 1.262 96 E HN 0.696 nan 8.360 nan 0.000 0.428 97 A N 0.799 123.780 122.820 0.267 0.000 2.594 97 A HA 0.751 5.077 4.320 0.010 0.000 0.291 97 A C -1.242 176.481 177.584 0.232 0.000 1.105 97 A CA -0.697 51.488 52.037 0.246 0.000 0.694 97 A CB 1.818 20.993 19.000 0.292 0.000 1.291 97 A HN 0.556 nan 8.150 nan 0.000 0.410 98 S N -0.502 115.283 115.700 0.142 0.000 2.549 98 S HA 0.815 5.291 4.470 0.010 0.000 0.280 98 S C -1.202 173.547 174.600 0.249 0.000 1.109 98 S CA -0.653 57.531 58.200 -0.027 0.000 0.905 98 S CB 1.533 64.424 63.200 -0.516 0.000 1.081 98 S HN 1.360 nan 8.310 nan 0.000 0.477 99 V N 1.947 122.018 119.914 0.262 0.000 2.623 99 V HA 0.541 4.667 4.120 0.010 0.000 0.304 99 V C -0.450 175.652 176.094 0.013 0.000 1.054 99 V CA -0.742 61.711 62.300 0.255 0.000 0.882 99 V CB 1.900 34.014 31.823 0.484 0.000 1.002 99 V HN 1.014 nan 8.190 nan 0.000 0.424 100 K N 3.375 123.498 120.400 -0.462 0.000 2.234 100 K HA 0.507 4.833 4.320 0.010 0.000 0.277 100 K C -1.257 175.204 176.600 -0.231 0.000 1.038 100 K CA -0.290 55.490 56.287 -0.844 0.000 0.888 100 K CB 0.858 32.392 32.500 -1.609 0.000 1.091 100 K HN 0.766 nan 8.250 nan 0.000 0.467 101 D N 2.850 123.232 120.400 -0.030 0.000 2.365 101 D HA -0.004 4.642 4.640 0.010 0.000 0.235 101 D C 0.627 176.866 176.300 -0.102 0.000 1.368 101 D CA -0.236 53.711 54.000 -0.088 0.000 1.001 101 D CB 1.428 42.096 40.800 -0.219 0.000 1.364 101 D HN 0.581 nan 8.370 nan 0.000 0.577 102 S N 2.896 118.535 115.700 -0.102 0.000 2.400 102 S HA -0.223 4.253 4.470 0.010 0.000 0.232 102 S C 1.397 175.947 174.600 -0.084 0.000 1.025 102 S CA 0.944 59.104 58.200 -0.067 0.000 0.993 102 S CB 0.131 63.298 63.200 -0.054 0.000 0.808 102 S HN 0.407 nan 8.310 nan 0.000 0.478 103 Q N 1.266 120.983 119.800 -0.139 0.000 2.084 103 Q HA 0.194 4.540 4.340 0.010 0.000 0.194 103 Q C 2.415 178.269 176.000 -0.243 0.000 0.969 103 Q CA 1.109 56.819 55.803 -0.156 0.000 0.829 103 Q CB -0.681 27.970 28.738 -0.146 0.000 0.904 103 Q HN 0.671 nan 8.270 nan 0.000 0.464 104 R N -0.202 120.037 120.500 -0.435 0.000 2.096 104 R HA -0.043 4.303 4.340 0.010 0.000 0.235 104 R C 0.483 176.371 176.300 -0.688 0.000 1.127 104 R CA 0.980 56.650 56.100 -0.717 0.000 0.968 104 R CB 0.076 29.658 30.300 -1.196 0.000 0.861 104 R HN 0.157 nan 8.270 nan 0.000 0.440 105 F N -0.506 119.392 119.950 -0.086 0.000 2.928 105 F HA 0.389 4.921 4.527 0.009 0.000 0.337 105 F C 1.285 177.064 175.800 -0.035 0.000 1.259 105 F CA -0.449 57.520 58.000 -0.052 0.000 1.267 105 F CB 0.815 39.793 39.000 -0.037 0.000 0.986 105 F HN 0.019 nan 8.300 nan 0.000 0.507 106 A N 1.233 124.082 122.820 0.047 0.000 1.986 106 A HA -0.276 4.050 4.320 0.010 0.000 0.220 106 A C 2.004 179.626 177.584 0.063 0.000 1.171 106 A CA 2.274 54.331 52.037 0.033 0.000 0.640 106 A CB -0.538 18.457 19.000 -0.007 0.000 0.811 106 A HN 0.569 nan 8.150 nan 0.000 0.451 107 N N -0.521 118.229 118.700 0.083 0.000 2.235 107 N HA 0.067 4.813 4.740 0.010 0.000 0.209 107 N C -0.483 175.082 175.510 0.091 0.000 1.122 107 N CA -0.051 53.044 53.050 0.074 0.000 0.845 107 N CB 0.120 38.641 38.487 0.055 0.000 1.004 107 N HN 0.315 nan 8.380 nan 0.000 0.499 108 E N 1.268 121.544 120.200 0.126 0.000 2.222 108 E HA 0.405 4.761 4.350 0.010 0.000 0.272 108 E C -2.528 174.157 176.600 0.142 0.000 0.982 108 E CA -2.158 54.316 56.400 0.124 0.000 0.842 108 E CB 1.192 30.967 29.700 0.124 0.000 1.144 108 E HN 0.101 nan 8.360 nan 0.000 0.397 109 P HA 0.026 nan 4.420 nan 0.000 0.264 109 P C 0.703 178.159 177.300 0.261 0.000 1.193 109 P CA 0.603 63.803 63.100 0.167 0.000 0.763 109 P CB 0.262 32.047 31.700 0.142 0.000 0.810 110 G N 3.512 112.458 108.800 0.244 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 0.497 175.528 174.900 0.217 0.000 0.993 110 G CA 0.313 45.608 45.100 0.324 0.000 0.701 110 G HN 0.664 nan 8.290 nan 0.000 0.524 111 N N -2.094 116.698 118.700 0.153 0.000 2.725 111 N HA -0.178 4.568 4.740 0.010 0.000 0.249 111 N C -0.156 175.348 175.510 -0.010 0.000 1.103 111 N CA 1.781 54.883 53.050 0.086 0.000 0.707 111 N CB -1.538 36.954 38.487 0.009 0.000 1.043 111 N HN 0.739 nan 8.380 nan 0.000 0.553 112 W N 0.652 121.974 121.300 0.038 0.000 2.520 112 W HA 0.696 5.362 4.660 0.010 0.000 0.323 112 W C 0.273 176.550 176.519 -0.403 0.000 1.062 112 W CA -0.496 56.746 57.345 -0.171 0.000 1.215 112 W CB 1.241 30.567 29.460 -0.224 0.000 1.340 112 W HN 0.183 nan 8.180 nan 0.000 0.516 113 A N 3.383 125.874 122.820 -0.548 0.000 2.340 113 A HA 0.883 5.209 4.320 0.010 0.000 0.331 113 A C -1.646 175.519 177.584 -0.699 0.000 1.140 113 A CA -0.538 51.027 52.037 -0.787 0.000 0.801 113 A CB 0.605 18.655 19.000 -1.584 0.000 1.234 113 A HN 0.500 nan 8.150 nan 0.000 0.469 114 F N 0.224 119.816 119.950 -0.596 0.000 2.522 114 F HA 0.707 5.241 4.527 0.012 0.000 0.324 114 F C -0.711 174.684 175.800 -0.675 0.000 1.077 114 F CA -0.105 57.644 58.000 -0.419 0.000 0.944 114 F CB 2.047 40.871 39.000 -0.294 0.000 1.175 114 F HN 0.513 nan 8.300 nan 0.000 0.468 115 Y N 2.074 122.404 120.300 0.050 0.000 2.544 115 Y HA 0.616 5.172 4.550 0.011 0.000 0.342 115 Y C -0.785 175.042 175.900 -0.121 0.000 1.062 115 Y CA -1.039 56.995 58.100 -0.111 0.000 1.023 115 Y CB 1.930 40.245 38.460 -0.241 0.000 1.308 115 Y HN 0.298 nan 8.280 nan 0.000 0.457 116 I N 2.977 123.519 120.570 -0.048 0.000 2.389 116 I HA 0.244 4.420 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 -0.243 61.033 61.300 -0.041 0.000 1.129 116 I CB 1.267 39.265 38.000 -0.003 0.000 1.288 116 I HN 0.678 nan 8.210 nan 0.000 0.444 117 F N 5.663 125.696 119.950 0.137 0.000 2.317 117 F HA 0.094 4.628 4.527 0.011 0.000 0.293 117 F C 0.415 176.387 175.800 0.287 0.000 1.085 117 F CA 0.213 58.315 58.000 0.171 0.000 1.390 117 F CB 0.222 39.303 39.000 0.136 0.000 1.077 117 F HN 0.446 nan 8.300 nan 0.000 0.517 118 Y N -2.125 118.280 120.300 0.174 0.000 2.662 118 Y HA 0.553 5.109 4.550 0.009 0.000 0.334 118 Y C -1.541 174.411 175.900 0.087 0.000 1.185 118 Y CA -2.449 55.715 58.100 0.106 0.000 1.074 118 Y CB 0.956 39.478 38.460 0.104 0.000 1.330 118 Y HN -0.207 nan 8.280 nan 0.000 0.458 119 V N -2.311 117.585 119.914 -0.030 0.000 3.206 119 V HA 0.760 4.886 4.120 0.010 0.000 0.305 119 V C -3.077 173.001 176.094 -0.027 0.000 1.257 119 V CA -3.160 59.062 62.300 -0.130 0.000 1.057 119 V CB 1.634 33.418 31.823 -0.064 0.000 1.075 119 V HN 0.629 nan 8.190 nan 0.000 0.443 120 P HA 0.030 nan 4.420 nan 0.000 0.261 120 P C -0.462 176.857 177.300 0.031 0.000 1.165 120 P CA 0.582 63.689 63.100 0.011 0.000 0.759 120 P CB -0.205 31.488 31.700 -0.011 0.000 0.772 121 D N 1.333 121.766 120.400 0.054 0.000 6.521 121 D HA -0.091 4.555 4.640 0.010 0.000 0.249 121 D C 0.316 176.652 176.300 0.061 0.000 1.546 121 D CA 1.181 55.223 54.000 0.069 0.000 1.189 121 D CB -0.746 40.090 40.800 0.061 0.000 1.515 121 D HN 0.226 nan 8.370 nan 0.000 0.872 122 T N 0.354 114.957 114.554 0.080 0.000 2.756 122 T HA 0.476 4.832 4.350 0.010 0.000 0.290 122 T C -2.428 172.356 174.700 0.141 0.000 0.985 122 T CA -2.196 59.956 62.100 0.088 0.000 0.955 122 T CB 1.841 70.752 68.868 0.072 0.000 0.930 122 T HN -0.098 nan 8.240 nan 0.000 0.451 123 P HA 0.073 nan 4.420 nan 0.000 0.268 123 P C 0.148 177.523 177.300 0.125 0.000 1.208 123 P CA -0.710 62.456 63.100 0.108 0.000 0.777 123 P CB 0.474 32.210 31.700 0.060 0.000 0.875 124 L N 3.307 124.566 121.223 0.060 0.000 2.540 124 L HA 0.062 4.408 4.340 0.010 0.000 0.276 124 L C -0.096 176.814 176.870 0.066 0.000 1.212 124 L CA 0.179 55.034 54.840 0.024 0.000 0.893 124 L CB -0.024 41.890 42.059 -0.242 0.000 1.138 124 L HN 0.211 nan 8.230 nan 0.000 0.491 125 V N 3.072 123.073 119.914 0.145 0.000 2.630 125 V HA 0.770 4.896 4.120 0.010 0.000 0.305 125 V C 0.915 177.128 176.094 0.197 0.000 1.046 125 V CA -0.085 62.298 62.300 0.139 0.000 0.934 125 V CB 0.861 32.755 31.823 0.118 0.000 1.003 125 V HN 0.932 nan 8.190 nan 0.000 0.451 126 A N 2.708 125.604 122.820 0.127 0.000 2.014 126 A HA 0.647 4.973 4.320 0.010 0.000 0.218 126 A C 1.239 178.940 177.584 0.195 0.000 1.163 126 A CA 1.217 53.319 52.037 0.109 0.000 0.652 126 A CB -0.344 18.685 19.000 0.049 0.000 0.808 126 A HN 1.927 nan 8.150 nan 0.000 0.449 127 A N -1.375 121.570 122.820 0.209 0.000 2.449 127 A HA 0.735 5.061 4.320 0.010 0.000 0.302 127 A C -0.420 177.232 177.584 0.114 0.000 1.048 127 A CA 0.092 52.256 52.037 0.212 0.000 0.708 127 A CB 1.119 20.198 19.000 0.132 0.000 1.274 127 A HN 1.315 nan 8.150 nan 0.000 0.410 128 A N 1.635 124.451 122.820 -0.008 0.000 2.365 128 A HA 0.738 5.064 4.320 0.010 0.000 0.318 128 A C -0.259 177.423 177.584 0.164 0.000 1.091 128 A CA -0.632 51.331 52.037 -0.123 0.000 0.763 128 A CB 1.054 19.629 19.000 -0.709 0.000 1.248 128 A HN 0.801 nan 8.150 nan 0.000 0.442 129 K N 1.285 121.777 120.400 0.153 0.000 2.174 129 K HA 0.211 4.537 4.320 0.010 0.000 0.275 129 K C -0.010 176.638 176.600 0.079 0.000 1.015 129 K CA -0.397 56.000 56.287 0.183 0.000 0.933 129 K CB 0.378 32.929 32.500 0.084 0.000 1.025 129 K HN 0.891 nan 8.250 nan 0.000 0.463 130 N N 3.233 121.913 118.700 -0.034 0.000 2.412 130 N HA 0.029 4.775 4.740 0.010 0.000 0.258 130 N C -0.621 174.734 175.510 -0.258 0.000 1.236 130 N CA -0.112 52.650 53.050 -0.481 0.000 0.882 130 N CB 0.395 38.628 38.487 -0.423 0.000 1.066 130 N HN 0.288 nan 8.380 nan 0.000 0.465 131 L N 1.476 122.531 121.223 -0.279 0.000 2.399 131 L HA 0.490 4.836 4.340 0.010 0.000 0.265 131 L C -1.783 175.024 176.870 -0.104 0.000 1.089 131 L CA -2.266 52.490 54.840 -0.141 0.000 0.802 131 L CB 0.637 42.627 42.059 -0.115 0.000 1.180 131 L HN 0.459 nan 8.230 nan 0.000 0.454 132 P HA 0.018 nan 4.420 nan 0.000 0.269 132 P C 0.639 177.894 177.300 -0.074 0.000 1.215 132 P CA -0.261 62.805 63.100 -0.057 0.000 0.780 132 P CB 0.485 32.158 31.700 -0.044 0.000 0.898 133 T N -1.277 113.243 114.554 -0.057 0.000 2.867 133 T HA -0.143 4.213 4.350 0.010 0.000 0.268 133 T C 1.679 176.326 174.700 -0.089 0.000 1.057 133 T CA 1.068 63.125 62.100 -0.072 0.000 1.136 133 T CB -0.924 67.927 68.868 -0.030 0.000 0.874 133 T HN 0.331 nan 8.240 nan 0.000 0.466 134 A N 1.446 124.229 122.820 -0.063 0.000 2.019 134 A HA -0.042 4.284 4.320 0.010 0.000 0.219 134 A C 2.284 179.824 177.584 -0.073 0.000 1.164 134 A CA 1.650 53.653 52.037 -0.057 0.000 0.644 134 A CB -0.699 18.278 19.000 -0.038 0.000 0.805 134 A HN 0.697 nan 8.150 nan 0.000 0.449 135 E N -1.604 118.544 120.200 -0.088 0.000 2.112 135 E HA -0.095 4.261 4.350 0.010 0.000 0.190 135 E C 1.322 177.839 176.600 -0.137 0.000 0.979 135 E CA 1.449 57.794 56.400 -0.091 0.000 0.814 135 E CB 0.030 29.682 29.700 -0.080 0.000 0.762 135 E HN 0.667 nan 8.360 nan 0.000 0.460 136 C N -1.422 117.735 119.300 -0.239 0.000 2.845 136 C HA 0.454 4.920 4.460 0.010 0.000 0.393 136 C C 2.469 177.039 174.990 -0.700 0.000 1.712 136 C CA 0.227 58.967 59.018 -0.464 0.000 2.337 136 C CB -0.423 26.947 27.740 -0.617 0.000 2.312 136 C HN 0.467 nan 8.230 nan 0.000 0.623 137 A N 1.267 123.604 122.820 -0.805 0.000 1.978 137 A HA 0.057 4.383 4.320 0.010 0.000 0.220 137 A C 2.205 179.664 177.584 -0.209 0.000 1.170 137 A CA 2.417 54.103 52.037 -0.585 0.000 0.636 137 A CB -0.895 18.015 19.000 -0.149 0.000 0.810 137 A HN 0.718 nan 8.150 nan 0.000 0.448 138 A N -1.038 121.696 122.820 -0.143 0.000 1.858 138 A HA -0.235 4.091 4.320 0.010 0.000 0.216 138 A C 2.444 180.012 177.584 -0.027 0.000 1.190 138 A CA 1.738 53.740 52.037 -0.059 0.000 0.617 138 A CB -1.471 17.500 19.000 -0.049 0.000 0.827 138 A HN 0.840 nan 8.150 nan 0.000 0.443 139 C N -0.871 118.420 119.300 -0.014 0.000 2.429 139 C HA -0.137 4.329 4.460 0.010 0.000 0.277 139 C C 2.609 177.651 174.990 0.087 0.000 1.262 139 C CA 1.356 60.401 59.018 0.045 0.000 1.733 139 C CB -1.642 26.129 27.740 0.051 0.000 2.010 139 C HN 0.683 nan 8.230 nan 0.000 0.483 140 H N 1.031 120.073 119.070 -0.048 0.000 2.319 140 H HA -0.139 4.423 4.556 0.010 0.000 0.299 140 H C 2.325 177.515 175.328 -0.230 0.000 1.092 140 H CA 2.065 58.024 56.048 -0.149 0.000 1.302 140 H CB -0.331 29.328 29.762 -0.172 0.000 1.373 140 H HN 0.690 nan 8.280 nan 0.000 0.497 141 K N 1.223 121.617 120.400 -0.011 0.000 2.288 141 K HA -0.095 4.231 4.320 0.010 0.000 0.201 141 K C 1.544 178.123 176.600 -0.036 0.000 1.048 141 K CA 1.394 57.669 56.287 -0.020 0.000 0.956 141 K CB 0.041 32.558 32.500 0.029 0.000 0.746 141 K HN 0.303 nan 8.250 nan 0.000 0.461 142 E N 0.272 120.457 120.200 -0.026 0.000 2.216 142 E HA 0.008 4.364 4.350 0.010 0.000 0.192 142 E C 1.134 177.721 176.600 -0.021 0.000 0.988 142 E CA 0.682 57.075 56.400 -0.013 0.000 0.834 142 E CB 0.259 29.962 29.700 0.005 0.000 0.772 142 E HN 0.410 nan 8.360 nan 0.000 0.479 143 N N -0.765 117.905 118.700 -0.049 0.000 2.218 143 N HA 0.122 4.868 4.740 0.010 0.000 0.224 143 N C -0.209 175.195 175.510 -0.176 0.000 1.248 143 N CA 0.125 53.180 53.050 0.009 0.000 0.875 143 N CB 0.821 39.446 38.487 0.230 0.000 1.165 143 N HN -0.058 nan 8.380 nan 0.000 0.485 144 A N 1.635 124.059 122.820 -0.659 0.000 2.425 144 A HA 0.125 4.451 4.320 0.010 0.000 0.249 144 A C 1.423 178.746 177.584 -0.435 0.000 1.084 144 A CA -0.088 51.307 52.037 -1.070 0.000 0.781 144 A CB 0.789 18.965 19.000 -1.373 0.000 1.019 144 A HN 0.138 nan 8.150 nan 0.000 0.490 145 K N 0.711 120.909 120.400 -0.337 0.000 2.057 145 K HA -0.071 4.255 4.320 0.010 0.000 0.207 145 K C -0.274 176.290 176.600 -0.060 0.000 1.049 145 K CA 1.731 57.920 56.287 -0.162 0.000 0.931 145 K CB 0.038 32.448 32.500 -0.151 0.000 0.714 145 K HN 0.681 nan 8.250 nan 0.000 0.440 146 T N 1.472 116.019 114.554 -0.012 0.000 3.008 146 T HA 0.054 4.410 4.350 0.010 0.000 0.328 146 T C -1.325 173.531 174.700 0.260 0.000 1.020 146 T CA -0.529 61.674 62.100 0.172 0.000 1.043 146 T CB 1.276 70.343 68.868 0.333 0.000 1.010 146 T HN 0.298 nan 8.240 nan 0.000 0.466 147 D N 3.230 123.764 120.400 0.224 0.000 2.689 147 D HA -0.252 4.394 4.640 0.010 0.000 0.237 147 D C 0.775 177.135 176.300 0.100 0.000 1.148 147 D CA 0.972 55.166 54.000 0.324 0.000 0.656 147 D CB -1.266 39.904 40.800 0.616 0.000 1.050 147 D HN 0.914 nan 8.370 nan 0.000 0.426 148 M N -3.573 115.958 119.600 -0.116 0.000 2.943 148 M HA -0.291 4.195 4.480 0.010 0.000 0.198 148 M C -0.556 175.476 176.300 -0.447 0.000 0.606 148 M CA 0.819 55.925 55.300 -0.323 0.000 0.744 148 M CB -1.310 31.081 32.600 -0.348 0.000 2.671 148 M HN 0.066 nan 8.290 nan 0.000 0.342 149 V N 0.228 119.912 119.914 -0.383 0.000 2.555 149 V HA 0.351 4.477 4.120 0.010 0.000 0.302 149 V C 0.114 176.077 176.094 -0.218 0.000 1.038 149 V CA -0.401 61.751 62.300 -0.246 0.000 0.887 149 V CB 1.639 33.279 31.823 -0.305 0.000 0.991 149 V HN 0.199 nan 8.190 nan 0.000 0.434 150 F N 2.940 122.851 119.950 -0.064 0.000 2.668 150 F HA 0.069 4.602 4.527 0.009 0.000 0.365 150 F C 2.156 177.497 175.800 -0.765 0.000 1.165 150 F CA 0.172 57.956 58.000 -0.361 0.000 1.344 150 F CB -0.172 38.687 39.000 -0.236 0.000 1.658 150 F HN 0.734 nan 8.300 nan 0.000 0.620 151 T N -3.191 111.197 114.554 -0.277 0.000 3.007 151 T HA -0.231 4.125 4.350 0.010 0.000 0.270 151 T C 1.974 176.514 174.700 -0.266 0.000 1.107 151 T CA 0.971 62.977 62.100 -0.157 0.000 1.118 151 T CB -0.195 68.736 68.868 0.105 0.000 0.889 151 T HN 0.563 nan 8.240 nan 0.000 0.506 152 Q N 0.701 120.236 119.800 -0.442 0.000 2.368 152 Q HA -0.096 4.250 4.340 0.010 0.000 0.210 152 Q C 1.205 176.899 176.000 -0.511 0.000 0.982 152 Q CA 1.221 56.715 55.803 -0.514 0.000 0.884 152 Q CB -0.802 27.513 28.738 -0.706 0.000 0.933 152 Q HN 0.743 nan 8.270 nan 0.000 0.460 153 F N -0.772 119.012 119.950 -0.276 0.000 2.678 153 F HA 0.239 4.772 4.527 0.009 0.000 0.305 153 F C -0.242 175.551 175.800 -0.013 0.000 1.090 153 F CA -0.890 56.982 58.000 -0.213 0.000 1.272 153 F CB 0.718 39.554 39.000 -0.273 0.000 1.060 153 F HN -0.107 nan 8.300 nan 0.000 0.576 154 Y N 1.769 122.174 120.300 0.175 0.000 2.842 154 Y HA 0.320 4.876 4.550 0.011 0.000 0.334 154 Y C -1.902 174.058 175.900 0.101 0.000 1.019 154 Y CA -4.193 53.978 58.100 0.119 0.000 1.258 154 Y CB -0.317 38.193 38.460 0.083 0.000 1.106 154 Y HN -0.113 nan 8.280 nan 0.000 0.545 155 P HA -0.105 nan 4.420 nan 0.000 0.223 155 P C 1.443 178.853 177.300 0.184 0.000 1.151 155 P CA 0.827 64.038 63.100 0.184 0.000 0.787 155 P CB 0.637 32.425 31.700 0.147 0.000 0.788 156 V N 0.587 120.607 119.914 0.177 0.000 2.332 156 V HA -0.231 3.895 4.120 0.010 0.000 0.248 156 V C 2.733 178.993 176.094 0.277 0.000 1.055 156 V CA 1.627 64.039 62.300 0.186 0.000 1.038 156 V CB -1.267 30.619 31.823 0.106 0.000 0.651 156 V HN 0.044 nan 8.190 nan 0.000 0.450 157 L N -0.414 120.955 121.223 0.244 0.000 2.093 157 L HA -0.155 4.191 4.340 0.010 0.000 0.208 157 L C 2.738 179.878 176.870 0.450 0.000 1.085 157 L CA 1.488 56.465 54.840 0.228 0.000 0.755 157 L CB -0.512 41.456 42.059 -0.153 0.000 0.904 157 L HN 0.289 nan 8.230 nan 0.000 0.435 158 R N 0.868 121.555 120.500 0.311 0.000 2.070 158 R HA -0.122 4.224 4.340 0.010 0.000 0.233 158 R C 2.237 178.670 176.300 0.221 0.000 1.137 158 R CA 1.839 58.098 56.100 0.266 0.000 0.945 158 R CB -0.690 29.718 30.300 0.180 0.000 0.845 158 R HN 0.258 nan 8.270 nan 0.000 0.430 159 A N 0.300 123.239 122.820 0.198 0.000 1.933 159 A HA -0.018 4.308 4.320 0.010 0.000 0.218 159 A C 2.383 180.065 177.584 0.163 0.000 1.175 159 A CA 1.777 53.907 52.037 0.155 0.000 0.628 159 A CB -1.053 18.032 19.000 0.143 0.000 0.814 159 A HN 0.525 nan 8.150 nan 0.000 0.444 160 A N -0.200 122.766 122.820 0.243 0.000 1.902 160 A HA -0.162 4.164 4.320 0.010 0.000 0.217 160 A C 2.161 179.802 177.584 0.096 0.000 1.181 160 A CA 1.979 54.141 52.037 0.208 0.000 0.623 160 A CB -0.424 18.756 19.000 0.299 0.000 0.818 160 A HN 0.556 nan 8.150 nan 0.000 0.443 161 K N -0.459 120.036 120.400 0.158 0.000 2.007 161 K HA -0.004 4.322 4.320 0.010 0.000 0.206 161 K C 2.171 178.713 176.600 -0.097 0.000 1.047 161 K CA 1.145 57.345 56.287 -0.145 0.000 0.937 161 K CB -0.327 32.069 32.500 -0.173 0.000 0.718 161 K HN 0.319 nan 8.250 nan 0.000 0.438 162 A N 0.383 123.203 122.820 0.001 0.000 1.969 162 A HA -0.106 4.220 4.320 0.010 0.000 0.218 162 A C 1.886 179.463 177.584 -0.012 0.000 1.169 162 A CA 2.144 54.176 52.037 -0.008 0.000 0.635 162 A CB -0.445 18.572 19.000 0.028 0.000 0.810 162 A HN 0.626 nan 8.150 nan 0.000 0.445 163 T N -6.552 108.005 114.554 0.006 0.000 3.058 163 T HA 0.436 4.792 4.350 0.010 0.000 0.278 163 T C 1.291 175.991 174.700 -0.001 0.000 0.974 163 T CA 1.024 63.128 62.100 0.006 0.000 0.893 163 T CB 0.301 69.185 68.868 0.027 0.000 1.138 163 T HN 1.709 nan 8.240 nan 0.000 0.529 164 G N 1.347 110.140 108.800 -0.012 0.000 2.168 164 G HA2 -0.216 3.750 3.960 0.010 0.000 0.263 164 G HA3 -0.216 3.750 3.960 0.010 0.000 0.263 164 G C -0.189 174.728 174.900 0.028 0.000 0.977 164 G CA 0.255 45.344 45.100 -0.018 0.000 0.659 164 G HN 0.596 nan 8.290 nan 0.000 0.533 165 E N -0.014 120.223 120.200 0.062 0.000 2.214 165 E HA 0.628 4.984 4.350 0.010 0.000 0.274 165 E C 0.010 176.700 176.600 0.150 0.000 0.977 165 E CA -0.527 55.928 56.400 0.090 0.000 0.827 165 E CB 1.512 31.256 29.700 0.074 0.000 1.130 165 E HN 0.043 nan 8.360 nan 0.000 0.394 166 S N 0.845 116.643 115.700 0.164 0.000 2.449 166 S HA 0.567 5.043 4.470 0.010 0.000 0.237 166 S C 0.063 174.742 174.600 0.132 0.000 1.214 166 S CA -0.235 58.088 58.200 0.204 0.000 1.226 166 S CB 0.420 63.780 63.200 0.266 0.000 0.904 166 S HN 0.626 nan 8.310 nan 0.000 0.490 167 G N 0.542 109.408 108.800 0.110 0.000 2.328 167 G HA2 0.305 4.271 3.960 0.010 0.000 0.299 167 G HA3 0.305 4.271 3.960 0.010 0.000 0.299 167 G C -0.847 174.096 174.900 0.071 0.000 1.435 167 G CA -0.477 44.672 45.100 0.082 0.000 0.865 167 G HN 0.567 nan 8.290 nan 0.000 0.601 168 V N -1.417 118.533 119.914 0.059 0.000 2.740 168 V HA 0.712 4.838 4.120 0.010 0.000 0.303 168 V C 0.268 176.389 176.094 0.044 0.000 1.054 168 V CA -0.498 61.833 62.300 0.050 0.000 1.106 168 V CB 1.065 32.915 31.823 0.044 0.000 0.957 168 V HN 0.964 nan 8.190 nan 0.000 0.486 169 V N 4.090 124.027 119.914 0.040 0.000 2.656 169 V HA 0.811 4.937 4.120 0.010 0.000 0.307 169 V C 0.699 176.810 176.094 0.028 0.000 1.051 169 V CA -0.006 62.314 62.300 0.034 0.000 0.893 169 V CB 1.378 33.221 31.823 0.033 0.000 0.999 169 V HN 1.442 nan 8.190 nan 0.000 0.426 170 A N 0.000 122.835 122.820 0.025 0.000 2.254 170 A HA 0.000 4.326 4.320 0.010 0.000 0.244 170 A CA 0.000 52.050 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