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 2esb_1_A DATA FIRST_RESID 18 DATA SEQUENCE SGLSQITKSL YISNGVAANN KLMLSSNQIT MVINVSVEVV NTLYEDIQYM DATA SEQUENCE QVPVADSPNS RLCDFFDPIA DHIHSVEMKQ GRTLLHCAAG VSRSAALCLA DATA SEQUENCE YLMKYHAMSL LDAHTWTKSC RPIIRPNSGF WEQLIHYEFQ LFGKNTVHMV DATA SEQUENCE SSPVGMIPDI YE 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 18 S HA 0.000 nan 4.470 nan 0.000 0.327 18 S C 0.000 174.601 174.600 0.002 0.000 1.055 18 S CA 0.000 58.203 58.200 0.005 0.000 1.107 18 S CB 0.000 63.200 63.200 0.000 0.000 0.593 19 G N 0.604 109.410 108.800 0.010 0.000 2.932 19 G HA2 0.782 4.742 3.960 -0.001 0.000 0.283 19 G HA3 0.782 4.742 3.960 -0.001 0.000 0.283 19 G C -1.413 173.504 174.900 0.028 0.000 1.336 19 G CA -0.740 44.367 45.100 0.012 0.000 1.056 19 G HN 0.263 nan 8.290 nan 0.000 0.522 20 L N 0.801 122.050 121.223 0.043 0.000 2.282 20 L HA 0.440 4.780 4.340 -0.001 0.000 0.288 20 L C 0.391 177.358 176.870 0.161 0.000 1.033 20 L CA -0.344 54.555 54.840 0.098 0.000 0.807 20 L CB 1.536 43.631 42.059 0.060 0.000 1.209 20 L HN 0.294 nan 8.230 nan 0.000 0.423 21 S N 3.110 118.899 115.700 0.148 0.000 2.411 21 S HA 0.294 4.764 4.470 -0.001 0.000 0.294 21 S C -0.093 174.563 174.600 0.094 0.000 1.115 21 S CA -0.487 57.768 58.200 0.092 0.000 1.071 21 S CB 0.524 63.749 63.200 0.041 0.000 0.967 21 S HN 0.548 nan 8.310 nan 0.000 0.488 22 Q N 3.478 123.285 119.800 0.012 0.000 2.296 22 Q HA 0.203 4.542 4.340 -0.001 0.000 0.262 22 Q C 0.307 176.199 176.000 -0.179 0.000 0.981 22 Q CA -0.235 55.396 55.803 -0.288 0.000 0.905 22 Q CB 0.331 28.863 28.738 -0.343 0.000 1.186 22 Q HN 0.573 nan 8.270 nan 0.000 0.399 23 I N 1.941 122.414 120.570 -0.162 0.000 3.039 23 I HA 0.067 4.237 4.170 -0.001 0.000 0.270 23 I C 1.198 177.442 176.117 0.211 0.000 1.150 23 I CA 0.819 62.171 61.300 0.087 0.000 1.448 23 I CB -0.705 37.371 38.000 0.128 0.000 1.197 23 I HN 0.741 nan 8.210 nan 0.000 0.450 24 T N -1.452 113.101 114.554 -0.001 0.000 2.716 24 T HA 0.312 4.661 4.350 -0.001 0.000 0.286 24 T C 0.819 175.483 174.700 -0.060 0.000 1.052 24 T CA -0.496 61.613 62.100 0.015 0.000 1.024 24 T CB 1.973 70.861 68.868 0.033 0.000 1.349 24 T HN 0.183 nan 8.240 nan 0.000 0.525 25 K N 0.296 120.706 120.400 0.017 0.000 2.280 25 K HA -0.014 4.306 4.320 -0.001 0.000 0.202 25 K C 1.484 178.095 176.600 0.017 0.000 1.047 25 K CA 1.739 58.035 56.287 0.015 0.000 0.942 25 K CB -0.246 32.289 32.500 0.059 0.000 0.739 25 K HN 0.562 nan 8.250 nan 0.000 0.457 26 S N -0.373 115.344 115.700 0.028 0.000 2.819 26 S HA 0.272 4.742 4.470 -0.001 0.000 0.249 26 S C -0.372 174.266 174.600 0.063 0.000 1.030 26 S CA -0.896 57.348 58.200 0.073 0.000 1.052 26 S CB 0.208 63.446 63.200 0.063 0.000 1.017 26 S HN 0.210 nan 8.310 nan 0.000 0.576 27 L N 1.462 122.653 121.223 -0.052 0.000 2.408 27 L HA 0.782 5.121 4.340 -0.001 0.000 0.268 27 L C -2.029 174.762 176.870 -0.132 0.000 0.986 27 L CA -0.663 54.164 54.840 -0.021 0.000 0.820 27 L CB 1.513 43.522 42.059 -0.082 0.000 1.303 27 L HN 0.253 nan 8.230 nan 0.000 0.411 28 Y N 4.199 124.501 120.300 0.003 0.000 2.576 28 Y HA 0.727 5.277 4.550 -0.001 0.000 0.346 28 Y C -0.492 175.421 175.900 0.021 0.000 1.018 28 Y CA -0.864 57.248 58.100 0.019 0.000 1.050 28 Y CB 1.969 40.436 38.460 0.012 0.000 1.280 28 Y HN 0.382 nan 8.280 nan 0.000 0.474 29 I N 1.586 122.273 120.570 0.194 0.000 2.608 29 I HA 0.685 4.854 4.170 -0.001 0.000 0.295 29 I C -0.612 175.582 176.117 0.127 0.000 1.049 29 I CA -0.494 60.885 61.300 0.133 0.000 1.063 29 I CB 2.262 40.316 38.000 0.091 0.000 1.248 29 I HN 0.725 nan 8.210 nan 0.000 0.424 30 S N 3.168 118.943 115.700 0.125 0.000 2.672 30 S HA 0.535 5.005 4.470 -0.001 0.000 0.271 30 S C -1.242 173.422 174.600 0.107 0.000 1.171 30 S CA -0.980 57.276 58.200 0.094 0.000 0.817 30 S CB 1.788 65.022 63.200 0.058 0.000 1.150 30 S HN 0.665 nan 8.310 nan 0.000 0.478 31 N N 0.052 118.791 118.700 0.066 0.000 2.476 31 N HA 0.430 5.170 4.740 -0.001 0.000 0.287 31 N C 1.366 176.895 175.510 0.033 0.000 1.262 31 N CA -0.019 53.074 53.050 0.073 0.000 0.980 31 N CB -0.556 37.959 38.487 0.048 0.000 1.163 31 N HN 0.869 nan 8.380 nan 0.000 0.592 32 G N -0.869 107.961 108.800 0.050 0.000 2.443 32 G HA2 -0.114 3.845 3.960 -0.001 0.000 0.219 32 G HA3 -0.114 3.845 3.960 -0.001 0.000 0.219 32 G C 1.236 176.085 174.900 -0.085 0.000 1.131 32 G CA 0.793 45.878 45.100 -0.024 0.000 0.775 32 G HN 0.333 nan 8.290 nan 0.000 0.547 33 V N 1.578 121.471 119.914 -0.035 0.000 2.270 33 V HA -0.127 3.992 4.120 -0.001 0.000 0.245 33 V C 3.310 179.380 176.094 -0.041 0.000 1.043 33 V CA 2.015 64.298 62.300 -0.028 0.000 1.014 33 V CB -0.970 30.848 31.823 -0.008 0.000 0.645 33 V HN 0.433 nan 8.190 nan 0.000 0.447 34 A N 0.117 122.910 122.820 -0.046 0.000 1.972 34 A HA -0.099 4.221 4.320 -0.001 0.000 0.219 34 A C 2.363 179.903 177.584 -0.073 0.000 1.169 34 A CA 1.926 53.936 52.037 -0.046 0.000 0.635 34 A CB -0.770 18.212 19.000 -0.031 0.000 0.810 34 A HN 0.607 nan 8.150 nan 0.000 0.446 35 A N -0.297 122.422 122.820 -0.169 0.000 2.125 35 A HA -0.147 4.172 4.320 -0.001 0.000 0.219 35 A C 1.477 179.021 177.584 -0.067 0.000 1.156 35 A CA 1.543 53.423 52.037 -0.262 0.000 0.671 35 A CB -0.604 17.833 19.000 -0.938 0.000 0.794 35 A HN 0.716 nan 8.150 nan 0.000 0.459 36 N N -0.535 118.161 118.700 -0.006 0.000 2.234 36 N HA 0.036 4.775 4.740 -0.001 0.000 0.227 36 N C -0.150 175.507 175.510 0.245 0.000 1.151 36 N CA -0.258 52.881 53.050 0.148 0.000 0.865 36 N CB 0.253 38.763 38.487 0.038 0.000 1.066 36 N HN 0.231 nan 8.380 nan 0.000 0.515 37 N N 2.117 120.879 118.700 0.104 0.000 2.521 37 N HA 0.048 4.787 4.740 -0.001 0.000 0.236 37 N C 0.806 176.270 175.510 -0.076 0.000 1.067 37 N CA 0.180 53.240 53.050 0.018 0.000 0.939 37 N CB 0.791 39.266 38.487 -0.020 0.000 1.201 37 N HN 0.113 nan 8.380 nan 0.000 0.511 38 K N 3.508 123.739 120.400 -0.283 0.000 2.044 38 K HA -0.114 4.205 4.320 -0.001 0.000 0.210 38 K C 1.544 177.959 176.600 -0.310 0.000 1.049 38 K CA 1.184 57.098 56.287 -0.623 0.000 0.927 38 K CB 0.096 31.951 32.500 -1.074 0.000 0.713 38 K HN 0.532 nan 8.250 nan 0.000 0.443 39 L N 0.356 121.452 121.223 -0.211 0.000 2.042 39 L HA -0.209 4.130 4.340 -0.001 0.000 0.210 39 L C 2.763 179.565 176.870 -0.114 0.000 1.076 39 L CA 1.349 56.105 54.840 -0.139 0.000 0.749 39 L CB -0.279 41.721 42.059 -0.099 0.000 0.893 39 L HN 0.402 nan 8.230 nan 0.000 0.432 40 M N -0.509 119.028 119.600 -0.104 0.000 2.175 40 M HA -0.201 4.279 4.480 -0.001 0.000 0.264 40 M C 2.178 178.402 176.300 -0.127 0.000 1.063 40 M CA 1.619 56.861 55.300 -0.095 0.000 1.119 40 M CB 0.078 32.633 32.600 -0.075 0.000 1.377 40 M HN 0.179 nan 8.290 nan 0.000 0.415 41 L N -0.718 120.430 121.223 -0.126 0.000 2.027 41 L HA -0.183 4.156 4.340 -0.001 0.000 0.206 41 L C 2.709 179.497 176.870 -0.137 0.000 1.074 41 L CA 1.603 56.362 54.840 -0.135 0.000 0.745 41 L CB -0.917 41.098 42.059 -0.074 0.000 0.898 41 L HN 0.432 nan 8.230 nan 0.000 0.433 42 S N -0.651 114.976 115.700 -0.123 0.000 2.383 42 S HA -0.177 4.293 4.470 -0.001 0.000 0.227 42 S C 2.146 176.694 174.600 -0.086 0.000 1.026 42 S CA 1.112 59.253 58.200 -0.099 0.000 0.981 42 S CB -0.682 62.460 63.200 -0.097 0.000 0.818 42 S HN 0.523 nan 8.310 nan 0.000 0.472 43 S N 2.436 118.084 115.700 -0.088 0.000 2.423 43 S HA 0.012 4.481 4.470 -0.001 0.000 0.231 43 S C 1.447 176.007 174.600 -0.067 0.000 1.014 43 S CA 0.815 58.975 58.200 -0.065 0.000 0.965 43 S CB -0.673 62.493 63.200 -0.057 0.000 0.785 43 S HN 0.582 nan 8.310 nan 0.000 0.495 44 N N 1.228 119.855 118.700 -0.121 0.000 2.268 44 N HA 0.140 4.879 4.740 -0.001 0.000 0.204 44 N C -0.471 174.942 175.510 -0.162 0.000 1.124 44 N CA 0.130 53.081 53.050 -0.165 0.000 0.838 44 N CB 0.092 38.348 38.487 -0.386 0.000 0.994 44 N HN 0.523 nan 8.380 nan 0.000 0.489 45 Q N 0.540 120.275 119.800 -0.107 0.000 2.453 45 Q HA -0.161 4.179 4.340 -0.001 0.000 0.294 45 Q C -0.573 175.370 176.000 -0.096 0.000 1.295 45 Q CA 0.505 56.264 55.803 -0.072 0.000 0.853 45 Q CB -0.959 27.768 28.738 -0.018 0.000 1.193 45 Q HN 0.322 nan 8.270 nan 0.000 0.461 46 I N 0.803 121.277 120.570 -0.159 0.000 2.471 46 I HA 0.001 4.170 4.170 -0.001 0.000 0.286 46 I C 1.866 177.916 176.117 -0.111 0.000 1.079 46 I CA 1.195 62.399 61.300 -0.161 0.000 1.398 46 I CB 0.797 38.669 38.000 -0.213 0.000 1.403 46 I HN 0.323 nan 8.210 nan 0.000 0.530 47 T N 2.215 116.716 114.554 -0.088 0.000 2.975 47 T HA 0.289 4.638 4.350 -0.001 0.000 0.257 47 T C 0.325 174.959 174.700 -0.110 0.000 1.003 47 T CA -0.196 61.856 62.100 -0.081 0.000 0.932 47 T CB 0.354 69.196 68.868 -0.043 0.000 1.087 47 T HN 0.376 nan 8.240 nan 0.000 0.512 48 M N 2.137 121.666 119.600 -0.118 0.000 2.267 48 M HA 0.653 5.133 4.480 -0.001 0.000 0.289 48 M C -2.239 173.955 176.300 -0.176 0.000 1.043 48 M CA -0.962 54.262 55.300 -0.128 0.000 0.928 48 M CB 2.311 34.903 32.600 -0.013 0.000 1.613 48 M HN -0.075 nan 8.290 nan 0.000 0.450 49 V N 6.615 126.366 119.914 -0.272 0.000 2.409 49 V HA 0.558 4.678 4.120 -0.001 0.000 0.291 49 V C -0.607 175.442 176.094 -0.074 0.000 1.020 49 V CA -0.501 61.698 62.300 -0.169 0.000 0.848 49 V CB 1.639 33.300 31.823 -0.270 0.000 0.990 49 V HN 0.794 nan 8.190 nan 0.000 0.430 50 I N 4.648 125.180 120.570 -0.062 0.000 2.359 50 I HA 0.354 4.523 4.170 -0.001 0.000 0.284 50 I C -0.090 175.894 176.117 -0.222 0.000 1.018 50 I CA -0.405 60.810 61.300 -0.141 0.000 1.173 50 I CB 1.403 39.286 38.000 -0.196 0.000 1.326 50 I HN 0.512 nan 8.210 nan 0.000 0.462 51 N N 7.074 125.614 118.700 -0.265 0.000 2.437 51 N HA 0.140 4.880 4.740 -0.001 0.000 0.243 51 N C -0.561 174.718 175.510 -0.385 0.000 1.041 51 N CA -0.274 52.446 53.050 -0.550 0.000 0.940 51 N CB 1.237 39.587 38.487 -0.228 0.000 1.133 51 N HN 0.308 nan 8.380 nan 0.000 0.506 52 V N 3.081 122.757 119.914 -0.397 0.000 2.096 52 V HA 0.288 4.408 4.120 -0.001 0.000 0.259 52 V C 0.180 176.156 176.094 -0.196 0.000 1.420 52 V CA -0.322 61.811 62.300 -0.278 0.000 1.336 52 V CB -1.305 30.383 31.823 -0.225 0.000 1.394 52 V HN 0.766 nan 8.190 nan 0.000 0.494 53 S N 1.033 116.629 115.700 -0.174 0.000 2.587 53 S HA 0.537 5.007 4.470 -0.001 0.000 0.269 53 S C -0.081 174.474 174.600 -0.074 0.000 1.154 53 S CA -0.422 57.724 58.200 -0.089 0.000 0.824 53 S CB 1.998 65.168 63.200 -0.048 0.000 1.118 53 S HN -0.118 nan 8.310 nan 0.000 0.462 54 V N 1.427 121.319 119.914 -0.037 0.000 2.685 54 V HA 0.075 4.195 4.120 -0.001 0.000 0.244 54 V C 2.554 178.639 176.094 -0.015 0.000 1.054 54 V CA 1.576 63.860 62.300 -0.027 0.000 1.076 54 V CB -0.487 31.331 31.823 -0.010 0.000 0.725 54 V HN 0.985 nan 8.190 nan 0.000 0.467 55 E N 0.783 120.981 120.200 -0.003 0.000 2.340 55 E HA 0.007 4.356 4.350 -0.001 0.000 0.194 55 E C 0.723 177.330 176.600 0.013 0.000 0.996 55 E CA 0.476 56.879 56.400 0.005 0.000 0.869 55 E CB -0.007 29.700 29.700 0.011 0.000 0.835 55 E HN 0.392 nan 8.360 nan 0.000 0.493 56 V N 2.502 122.432 119.914 0.027 0.000 2.530 56 V HA 0.121 4.241 4.120 -0.001 0.000 0.282 56 V C 0.297 176.419 176.094 0.046 0.000 1.048 56 V CA -0.499 61.836 62.300 0.057 0.000 0.997 56 V CB 1.488 33.392 31.823 0.136 0.000 0.987 56 V HN -0.009 nan 8.190 nan 0.000 0.477 57 V N 5.140 125.067 119.914 0.022 0.000 2.427 57 V HA 0.316 4.436 4.120 -0.001 0.000 0.286 57 V C 0.188 176.265 176.094 -0.028 0.000 1.034 57 V CA -0.640 61.652 62.300 -0.014 0.000 0.893 57 V CB 1.562 33.362 31.823 -0.038 0.000 0.982 57 V HN 0.954 nan 8.190 nan 0.000 0.452 58 N N 1.929 120.589 118.700 -0.066 0.000 2.498 58 N HA 0.435 5.175 4.740 -0.001 0.000 0.287 58 N C -0.425 174.894 175.510 -0.319 0.000 1.097 58 N CA -0.390 52.574 53.050 -0.144 0.000 0.973 58 N CB 1.178 39.573 38.487 -0.153 0.000 1.153 58 N HN 0.646 nan 8.380 nan 0.000 0.472 59 T N 2.083 116.400 114.554 -0.394 0.000 2.817 59 T HA 0.255 4.604 4.350 -0.001 0.000 0.293 59 T C 0.079 174.247 174.700 -0.887 0.000 0.964 59 T CA -0.384 61.374 62.100 -0.569 0.000 1.085 59 T CB 0.190 68.674 68.868 -0.640 0.000 0.921 59 T HN 0.191 nan 8.240 nan 0.000 0.502 60 L N 4.735 125.488 121.223 -0.783 0.000 2.288 60 L HA 0.382 4.721 4.340 -0.001 0.000 0.283 60 L C -0.340 176.301 176.870 -0.381 0.000 1.072 60 L CA -0.771 53.587 54.840 -0.802 0.000 0.862 60 L CB -0.371 41.374 42.059 -0.525 0.000 1.245 60 L HN 0.659 nan 8.230 nan 0.000 0.432 61 Y N 0.631 120.983 120.300 0.086 0.000 2.300 61 Y HA 0.166 4.715 4.550 -0.001 0.000 0.328 61 Y C 0.908 176.897 175.900 0.149 0.000 1.270 61 Y CA -0.741 57.432 58.100 0.121 0.000 1.352 61 Y CB 0.820 39.358 38.460 0.130 0.000 1.286 61 Y HN 0.437 nan 8.280 nan 0.000 0.536 62 E N 1.530 121.890 120.200 0.266 0.000 2.413 62 E HA -0.023 4.326 4.350 -0.001 0.000 0.263 62 E C -0.283 176.398 176.600 0.134 0.000 1.015 62 E CA 0.506 57.000 56.400 0.157 0.000 0.916 62 E CB 0.018 29.780 29.700 0.105 0.000 0.947 62 E HN 0.537 nan 8.360 nan 0.000 0.440 63 D N 1.317 121.776 120.400 0.099 0.000 3.012 63 D HA -0.219 4.421 4.640 -0.001 0.000 0.222 63 D C -0.493 175.835 176.300 0.047 0.000 1.167 63 D CA 0.883 54.920 54.000 0.061 0.000 0.854 63 D CB -1.312 39.510 40.800 0.038 0.000 1.107 63 D HN 0.325 nan 8.370 nan 0.000 0.421 64 I N 0.473 121.092 120.570 0.081 0.000 2.545 64 I HA 0.198 4.368 4.170 -0.001 0.000 0.292 64 I C 0.381 176.463 176.117 -0.058 0.000 1.040 64 I CA -0.756 60.520 61.300 -0.040 0.000 1.068 64 I CB 2.354 40.303 38.000 -0.084 0.000 1.251 64 I HN -0.208 nan 8.210 nan 0.000 0.424 65 Q N 4.709 124.415 119.800 -0.157 0.000 2.241 65 Q HA 0.457 4.796 4.340 -0.001 0.000 0.254 65 Q C -1.927 173.939 176.000 -0.223 0.000 0.917 65 Q CA -0.435 55.334 55.803 -0.055 0.000 0.919 65 Q CB 1.462 30.202 28.738 0.004 0.000 1.237 65 Q HN 0.484 nan 8.270 nan 0.000 0.434 66 Y N 2.463 122.778 120.300 0.024 0.000 2.536 66 Y HA 0.563 5.113 4.550 -0.000 0.000 0.347 66 Y C 0.081 175.977 175.900 -0.006 0.000 1.000 66 Y CA -0.886 57.219 58.100 0.008 0.000 1.051 66 Y CB 2.049 40.510 38.460 0.001 0.000 1.259 66 Y HN 0.680 nan 8.280 nan 0.000 0.468 67 M N 0.912 120.584 119.600 0.120 0.000 2.682 67 M HA 0.652 5.132 4.480 -0.001 0.000 0.272 67 M C -2.176 174.113 176.300 -0.019 0.000 1.232 67 M CA -0.838 54.482 55.300 0.034 0.000 0.849 67 M CB 3.074 35.659 32.600 -0.025 0.000 1.695 67 M HN 0.644 nan 8.290 nan 0.000 0.481 68 Q N 1.245 121.013 119.800 -0.053 0.000 2.331 68 Q HA 0.700 5.040 4.340 -0.001 0.000 0.272 68 Q C -2.158 173.733 176.000 -0.183 0.000 1.062 68 Q CA -0.855 54.881 55.803 -0.111 0.000 0.806 68 Q CB 3.093 31.788 28.738 -0.071 0.000 1.312 68 Q HN 0.752 nan 8.270 nan 0.000 0.431 69 V N 5.891 125.624 119.914 -0.303 0.000 2.275 69 V HA 0.353 4.473 4.120 -0.001 0.000 0.272 69 V C -2.150 173.702 176.094 -0.404 0.000 1.028 69 V CA -1.388 60.575 62.300 -0.561 0.000 0.810 69 V CB 1.057 32.413 31.823 -0.779 0.000 1.043 69 V HN 0.709 nan 8.190 nan 0.000 0.453 70 P HA 0.126 nan 4.420 nan 0.000 0.249 70 P C -0.430 176.808 177.300 -0.103 0.000 1.737 70 P CA 0.346 63.363 63.100 -0.138 0.000 1.128 70 P CB 0.543 32.203 31.700 -0.066 0.000 1.942 71 V N 0.283 120.132 119.914 -0.108 0.000 2.735 71 V HA 0.900 5.019 4.120 -0.001 0.000 0.310 71 V C -0.134 175.979 176.094 0.031 0.000 1.061 71 V CA -1.508 60.778 62.300 -0.023 0.000 0.913 71 V CB 1.781 33.586 31.823 -0.029 0.000 1.005 71 V HN 0.376 nan 8.190 nan 0.000 0.428 72 A N 1.970 124.833 122.820 0.071 0.000 2.286 72 A HA 0.604 4.923 4.320 -0.001 0.000 0.286 72 A C 0.082 177.748 177.584 0.137 0.000 1.097 72 A CA -0.154 51.927 52.037 0.073 0.000 0.821 72 A CB 0.703 19.732 19.000 0.048 0.000 1.076 72 A HN 1.084 nan 8.150 nan 0.000 0.490 73 D N 0.695 121.155 120.400 0.099 0.000 2.558 73 D HA 0.334 4.973 4.640 -0.001 0.000 0.221 73 D C -0.190 176.067 176.300 -0.071 0.000 1.143 73 D CA 0.546 54.595 54.000 0.082 0.000 1.010 73 D CB -0.162 40.681 40.800 0.072 0.000 1.068 73 D HN 0.417 nan 8.370 nan 0.000 0.511 74 S N 2.407 118.046 115.700 -0.101 0.000 2.526 74 S HA 0.507 4.977 4.470 -0.001 0.000 0.293 74 S C -1.948 172.502 174.600 -0.250 0.000 1.092 74 S CA -1.511 56.608 58.200 -0.137 0.000 0.980 74 S CB 1.964 65.147 63.200 -0.028 0.000 1.048 74 S HN 0.112 nan 8.310 nan 0.000 0.483 75 P HA -0.059 nan 4.420 nan 0.000 0.225 75 P C 0.462 177.744 177.300 -0.030 0.000 1.148 75 P CA 0.967 63.959 63.100 -0.180 0.000 0.779 75 P CB 0.006 31.651 31.700 -0.091 0.000 0.780 76 N N -0.524 118.174 118.700 -0.004 0.000 2.424 76 N HA 0.004 4.743 4.740 -0.001 0.000 0.178 76 N C 0.504 176.062 175.510 0.080 0.000 1.060 76 N CA 0.357 53.429 53.050 0.036 0.000 0.901 76 N CB -0.248 38.252 38.487 0.020 0.000 0.979 76 N HN 0.065 nan 8.380 nan 0.000 0.451 77 S N 1.257 117.037 115.700 0.133 0.000 2.537 77 S HA 0.109 4.579 4.470 -0.001 0.000 0.286 77 S C 0.790 175.511 174.600 0.202 0.000 1.299 77 S CA -0.162 58.151 58.200 0.188 0.000 1.067 77 S CB 0.621 63.984 63.200 0.271 0.000 0.864 77 S HN 0.163 nan 8.310 nan 0.000 0.494 78 R N 3.045 123.604 120.500 0.098 0.000 4.556 78 R HA 0.148 4.488 4.340 -0.001 0.000 0.197 78 R C 1.089 177.367 176.300 -0.037 0.000 1.791 78 R CA -0.168 55.938 56.100 0.011 0.000 1.526 78 R CB -0.415 29.870 30.300 -0.024 0.000 1.410 78 R HN 0.643 nan 8.270 nan 0.000 0.826 79 L N 0.495 121.654 121.223 -0.107 0.000 2.131 79 L HA -0.258 4.082 4.340 -0.001 0.000 0.210 79 L C 2.400 178.935 176.870 -0.557 0.000 1.092 79 L CA 1.263 55.955 54.840 -0.246 0.000 0.759 79 L CB -0.355 41.349 42.059 -0.592 0.000 0.903 79 L HN 0.674 nan 8.230 nan 0.000 0.435 80 C N -1.436 117.308 119.300 -0.927 0.000 2.403 80 C HA -0.179 4.280 4.460 -0.001 0.000 0.279 80 C C 2.038 176.510 174.990 -0.864 0.000 1.269 80 C CA 0.455 58.517 59.018 -1.593 0.000 1.774 80 C CB -1.282 25.967 27.740 -0.818 0.000 1.993 80 C HN 0.501 nan 8.230 nan 0.000 0.496 81 D N 0.514 120.624 120.400 -0.483 0.000 2.309 81 D HA -0.024 4.616 4.640 -0.001 0.000 0.212 81 D C 1.389 177.346 176.300 -0.573 0.000 0.968 81 D CA 1.158 54.876 54.000 -0.470 0.000 0.882 81 D CB -0.377 40.120 40.800 -0.504 0.000 0.918 81 D HN 0.637 nan 8.370 nan 0.000 0.503 82 F N -1.054 118.741 119.950 -0.258 0.000 2.695 82 F HA 0.248 4.774 4.527 -0.000 0.000 0.303 82 F C 1.785 177.591 175.800 0.011 0.000 1.091 82 F CA -0.395 57.541 58.000 -0.106 0.000 1.300 82 F CB -0.233 38.712 39.000 -0.091 0.000 1.071 82 F HN -0.122 nan 8.300 nan 0.000 0.578 83 F N 0.919 120.807 119.950 -0.103 0.000 2.043 83 F HA -0.317 4.209 4.527 -0.001 0.000 0.297 83 F C 2.263 177.991 175.800 -0.119 0.000 1.121 83 F CA 1.040 58.880 58.000 -0.267 0.000 1.199 83 F CB -0.202 38.298 39.000 -0.833 0.000 0.968 83 F HN -0.023 nan 8.300 nan 0.000 0.478 84 D N 0.077 120.547 120.400 0.116 0.000 2.103 84 D HA -0.095 4.544 4.640 -0.001 0.000 0.199 84 D C -0.580 175.841 176.300 0.202 0.000 0.978 84 D CA 1.417 55.533 54.000 0.192 0.000 0.829 84 D CB -1.710 39.185 40.800 0.158 0.000 0.981 84 D HN 0.219 nan 8.370 nan 0.000 0.464 85 P HA -0.083 nan 4.420 nan 0.000 0.217 85 P C 1.738 179.178 177.300 0.232 0.000 1.150 85 P CA 0.793 63.993 63.100 0.167 0.000 0.832 85 P CB 0.145 31.908 31.700 0.105 0.000 0.787 86 I N 0.083 120.796 120.570 0.238 0.000 2.353 86 I HA -0.091 4.079 4.170 -0.001 0.000 0.248 86 I C 2.574 178.833 176.117 0.237 0.000 1.119 86 I CA 1.001 62.422 61.300 0.201 0.000 1.417 86 I CB -1.829 36.257 38.000 0.143 0.000 1.078 86 I HN -0.087 nan 8.210 nan 0.000 0.421 87 A N 0.907 123.919 122.820 0.321 0.000 1.902 87 A HA -0.217 4.102 4.320 -0.001 0.000 0.217 87 A C 1.944 179.822 177.584 0.489 0.000 1.181 87 A CA 1.973 54.317 52.037 0.511 0.000 0.623 87 A CB -0.590 18.759 19.000 0.581 0.000 0.818 87 A HN 0.346 nan 8.150 nan 0.000 0.443 88 D N -1.457 119.198 120.400 0.424 0.000 2.178 88 D HA -0.135 4.505 4.640 -0.001 0.000 0.202 88 D C 1.772 178.197 176.300 0.208 0.000 0.974 88 D CA 1.237 55.437 54.000 0.333 0.000 0.841 88 D CB -0.480 40.493 40.800 0.289 0.000 0.953 88 D HN 0.606 nan 8.370 nan 0.000 0.478 89 H N 0.887 120.020 119.070 0.106 0.000 2.326 89 H HA 0.003 4.559 4.556 -0.001 0.000 0.301 89 H C 2.270 177.583 175.328 -0.025 0.000 1.081 89 H CA 0.869 56.940 56.048 0.039 0.000 1.334 89 H CB -0.212 29.575 29.762 0.042 0.000 1.385 89 H HN 0.129 nan 8.280 nan 0.000 0.504 90 I N 0.095 120.753 120.570 0.147 0.000 2.208 90 I HA -0.312 3.858 4.170 -0.001 0.000 0.245 90 I C 2.667 178.730 176.117 -0.090 0.000 1.097 90 I CA 1.669 62.923 61.300 -0.077 0.000 1.363 90 I CB -0.453 37.271 38.000 -0.459 0.000 1.051 90 I HN 0.285 nan 8.210 nan 0.000 0.413 91 H N 0.815 119.779 119.070 -0.177 0.000 2.353 91 H HA -0.132 4.424 4.556 -0.001 0.000 0.300 91 H C 2.365 177.593 175.328 -0.166 0.000 1.090 91 H CA 2.055 57.930 56.048 -0.289 0.000 1.327 91 H CB -0.055 29.191 29.762 -0.861 0.000 1.383 91 H HN 0.131 nan 8.280 nan 0.000 0.508 92 S N -0.736 114.842 115.700 -0.204 0.000 2.368 92 S HA -0.137 4.333 4.470 -0.001 0.000 0.225 92 S C 2.417 176.896 174.600 -0.202 0.000 1.030 92 S CA 1.113 59.176 58.200 -0.228 0.000 0.999 92 S CB -0.387 62.714 63.200 -0.165 0.000 0.844 92 S HN 0.264 nan 8.310 nan 0.000 0.459 93 V N 1.775 121.607 119.914 -0.137 0.000 2.343 93 V HA -0.207 3.912 4.120 -0.001 0.000 0.247 93 V C 2.495 178.532 176.094 -0.096 0.000 1.051 93 V CA 2.039 64.289 62.300 -0.084 0.000 1.036 93 V CB -0.593 31.227 31.823 -0.006 0.000 0.654 93 V HN 0.550 nan 8.190 nan 0.000 0.451 94 E N -0.366 119.759 120.200 -0.125 0.000 2.077 94 E HA -0.244 4.106 4.350 -0.001 0.000 0.193 94 E C 2.274 178.789 176.600 -0.142 0.000 0.989 94 E CA 1.397 57.735 56.400 -0.103 0.000 0.800 94 E CB -0.079 29.576 29.700 -0.075 0.000 0.746 94 E HN 0.354 nan 8.360 nan 0.000 0.452 95 M N 0.785 120.229 119.600 -0.258 0.000 2.267 95 M HA -0.124 4.356 4.480 -0.001 0.000 0.263 95 M C 1.502 177.728 176.300 -0.124 0.000 1.063 95 M CA 1.422 56.589 55.300 -0.222 0.000 1.090 95 M CB -0.496 31.919 32.600 -0.308 0.000 1.392 95 M HN 0.019 nan 8.290 nan 0.000 0.422 96 K N 0.522 120.855 120.400 -0.112 0.000 2.469 96 K HA 0.062 4.381 4.320 -0.001 0.000 0.201 96 K C 0.060 176.630 176.600 -0.049 0.000 1.028 96 K CA -0.098 56.145 56.287 -0.072 0.000 1.170 96 K CB 0.299 32.756 32.500 -0.072 0.000 0.874 96 K HN 0.248 nan 8.250 nan 0.000 0.507 97 Q N -1.080 118.692 119.800 -0.046 0.000 2.494 97 Q HA -0.143 4.197 4.340 -0.001 0.000 0.266 97 Q C 0.221 176.214 176.000 -0.013 0.000 1.053 97 Q CA 1.192 56.981 55.803 -0.023 0.000 1.029 97 Q CB -2.212 26.516 28.738 -0.016 0.000 1.423 97 Q HN 0.585 nan 8.270 nan 0.000 0.516 98 G N -0.374 108.414 108.800 -0.019 0.000 2.705 98 G HA2 0.796 4.756 3.960 -0.001 0.000 0.299 98 G HA3 0.796 4.756 3.960 -0.001 0.000 0.299 98 G C -0.426 174.482 174.900 0.014 0.000 1.315 98 G CA -0.831 44.264 45.100 -0.008 0.000 1.045 98 G HN 0.059 nan 8.290 nan 0.000 0.517 99 R N -0.892 119.622 120.500 0.023 0.000 2.673 99 R HA 0.534 4.874 4.340 -0.001 0.000 0.281 99 R C -1.289 175.038 176.300 0.046 0.000 0.991 99 R CA -0.620 55.526 56.100 0.077 0.000 0.896 99 R CB 2.401 32.792 30.300 0.151 0.000 1.201 99 R HN 0.487 nan 8.270 nan 0.000 0.457 100 T N 2.668 117.267 114.554 0.075 0.000 2.823 100 T HA 0.384 4.733 4.350 -0.001 0.000 0.279 100 T C -0.997 173.754 174.700 0.085 0.000 0.998 100 T CA -0.617 61.499 62.100 0.027 0.000 0.994 100 T CB 1.323 70.172 68.868 -0.031 0.000 0.960 100 T HN 0.232 nan 8.240 nan 0.000 0.448 101 L N 4.275 125.512 121.223 0.023 0.000 2.298 101 L HA 0.606 4.946 4.340 -0.001 0.000 0.284 101 L C -1.284 175.623 176.870 0.061 0.000 1.013 101 L CA -0.509 54.369 54.840 0.063 0.000 0.824 101 L CB 0.569 42.633 42.059 0.007 0.000 1.221 101 L HN 0.598 nan 8.230 nan 0.000 0.418 102 L N 5.962 127.226 121.223 0.069 0.000 2.282 102 L HA 0.562 4.901 4.340 -0.001 0.000 0.288 102 L C -0.757 176.173 176.870 0.101 0.000 1.033 102 L CA -0.520 54.334 54.840 0.023 0.000 0.807 102 L CB 1.044 43.100 42.059 -0.004 0.000 1.209 102 L HN 0.878 nan 8.230 nan 0.000 0.423 103 H N 1.392 120.459 119.070 -0.004 0.000 3.008 103 H HA 0.723 5.278 4.556 -0.001 0.000 0.354 103 H C -0.591 174.739 175.328 0.004 0.000 1.252 103 H CA -0.962 55.093 56.048 0.012 0.000 1.117 103 H CB 1.437 31.212 29.762 0.022 0.000 1.857 103 H HN 0.672 nan 8.280 nan 0.000 0.547 104 C N -0.107 119.245 119.300 0.087 0.000 4.108 104 C HA 0.931 5.390 4.460 -0.001 0.000 0.310 104 C C 1.919 177.016 174.990 0.178 0.000 4.671 104 C CA 0.148 59.179 59.018 0.021 0.000 1.621 104 C CB 0.871 28.620 27.740 0.015 0.000 5.418 104 C HN 1.016 nan 8.230 nan 0.000 0.531 105 A N 0.178 123.064 122.820 0.109 0.000 1.878 105 A HA 0.507 4.827 4.320 -0.001 0.000 0.213 105 A C 2.037 179.677 177.584 0.093 0.000 1.192 105 A CA 2.027 54.126 52.037 0.104 0.000 0.619 105 A CB -1.171 17.870 19.000 0.069 0.000 0.837 105 A HN 1.671 nan 8.150 nan 0.000 0.446 106 A N -2.287 120.583 122.820 0.083 0.000 2.343 106 A HA 0.461 4.780 4.320 -0.001 0.000 0.223 106 A C 1.576 179.206 177.584 0.078 0.000 1.214 106 A CA 1.070 53.150 52.037 0.071 0.000 0.900 106 A CB -0.444 18.592 19.000 0.060 0.000 0.942 106 A HN 1.887 nan 8.150 nan 0.000 0.507 107 G N -0.979 107.877 108.800 0.093 0.000 2.221 107 G HA2 -0.217 3.743 3.960 -0.001 0.000 0.265 107 G HA3 -0.217 3.743 3.960 -0.001 0.000 0.265 107 G C 0.653 175.604 174.900 0.085 0.000 1.041 107 G CA 0.600 45.755 45.100 0.092 0.000 0.807 107 G HN 0.725 nan 8.290 nan 0.000 0.502 108 V N -0.947 119.023 119.914 0.093 0.000 2.854 108 V HA 0.213 4.332 4.120 -0.001 0.000 0.236 108 V C 2.223 178.399 176.094 0.136 0.000 1.157 108 V CA 2.207 64.570 62.300 0.105 0.000 1.187 108 V CB 0.713 32.592 31.823 0.093 0.000 0.949 108 V HN 0.477 nan 8.190 nan 0.000 0.488 109 S N -0.656 115.136 115.700 0.153 0.000 2.694 109 S HA 0.082 4.552 4.470 -0.001 0.000 0.225 109 S C 2.045 176.808 174.600 0.273 0.000 1.012 109 S CA 0.349 58.685 58.200 0.227 0.000 0.896 109 S CB 0.009 63.344 63.200 0.224 0.000 0.838 109 S HN 0.370 nan 8.310 nan 0.000 0.604 110 R N 1.329 121.982 120.500 0.256 0.000 2.070 110 R HA -0.061 4.278 4.340 -0.001 0.000 0.232 110 R C 2.746 179.029 176.300 -0.028 0.000 1.138 110 R CA 2.011 58.178 56.100 0.112 0.000 0.936 110 R CB -0.647 29.708 30.300 0.092 0.000 0.839 110 R HN 0.610 nan 8.270 nan 0.000 0.429 111 S N 0.706 116.405 115.700 -0.001 0.000 2.382 111 S HA -0.078 4.391 4.470 -0.001 0.000 0.228 111 S C 2.249 176.850 174.600 0.002 0.000 1.027 111 S CA 0.921 59.109 58.200 -0.020 0.000 0.991 111 S CB -0.247 62.957 63.200 0.007 0.000 0.823 111 S HN 0.388 nan 8.310 nan 0.000 0.469 112 A N 2.259 125.098 122.820 0.032 0.000 1.902 112 A HA 0.243 4.562 4.320 -0.001 0.000 0.217 112 A C 2.544 180.116 177.584 -0.019 0.000 1.181 112 A CA 1.812 53.870 52.037 0.035 0.000 0.623 112 A CB -1.478 17.567 19.000 0.075 0.000 0.818 112 A HN 0.849 nan 8.150 nan 0.000 0.443 113 A N -0.293 122.490 122.820 -0.061 0.000 1.902 113 A HA -0.031 4.289 4.320 -0.001 0.000 0.217 113 A C 2.149 179.633 177.584 -0.166 0.000 1.181 113 A CA 1.460 53.402 52.037 -0.158 0.000 0.623 113 A CB -0.555 18.317 19.000 -0.214 0.000 0.818 113 A HN 0.473 nan 8.150 nan 0.000 0.443 114 L N -0.947 120.224 121.223 -0.086 0.000 2.141 114 L HA -0.201 4.139 4.340 -0.001 0.000 0.209 114 L C 2.822 179.699 176.870 0.011 0.000 1.094 114 L CA 1.252 56.073 54.840 -0.031 0.000 0.763 114 L CB -0.723 41.336 42.059 0.000 0.000 0.908 114 L HN 0.694 nan 8.230 nan 0.000 0.437 115 C N 0.517 119.834 119.300 0.029 0.000 2.429 115 C HA -0.146 4.314 4.460 -0.001 0.000 0.277 115 C C 2.765 177.837 174.990 0.136 0.000 1.262 115 C CA 0.546 59.632 59.018 0.113 0.000 1.733 115 C CB -0.774 27.023 27.740 0.095 0.000 2.010 115 C HN 0.418 nan 8.230 nan 0.000 0.483 116 L N 1.269 122.509 121.223 0.029 0.000 2.046 116 L HA -0.101 4.239 4.340 -0.001 0.000 0.208 116 L C 3.068 179.936 176.870 -0.004 0.000 1.077 116 L CA 1.742 56.590 54.840 0.014 0.000 0.747 116 L CB -0.938 41.079 42.059 -0.070 0.000 0.896 116 L HN 0.465 nan 8.230 nan 0.000 0.432 117 A N -0.485 122.255 122.820 -0.134 0.000 1.902 117 A HA -0.288 4.032 4.320 -0.001 0.000 0.217 117 A C 2.215 179.896 177.584 0.161 0.000 1.181 117 A CA 1.675 53.646 52.037 -0.109 0.000 0.623 117 A CB -0.902 17.699 19.000 -0.666 0.000 0.818 117 A HN 0.494 nan 8.150 nan 0.000 0.443 118 Y N 0.607 120.961 120.300 0.090 0.000 2.145 118 Y HA -0.172 4.378 4.550 -0.001 0.000 0.286 118 Y C 1.917 177.966 175.900 0.248 0.000 1.145 118 Y CA 1.858 60.086 58.100 0.213 0.000 1.148 118 Y CB -0.408 38.162 38.460 0.182 0.000 0.981 118 Y HN 0.204 nan 8.280 nan 0.000 0.507 119 L N -0.426 120.807 121.223 0.017 0.000 2.079 119 L HA -0.292 4.047 4.340 -0.001 0.000 0.210 119 L C 2.587 179.439 176.870 -0.030 0.000 1.081 119 L CA 1.770 56.576 54.840 -0.056 0.000 0.752 119 L CB -0.541 41.532 42.059 0.024 0.000 0.896 119 L HN 0.362 nan 8.230 nan 0.000 0.433 120 M N -0.618 118.996 119.600 0.023 0.000 2.132 120 M HA -0.229 4.250 4.480 -0.001 0.000 0.263 120 M C 2.392 178.662 176.300 -0.051 0.000 1.065 120 M CA 1.709 57.059 55.300 0.083 0.000 1.122 120 M CB -0.337 32.332 32.600 0.115 0.000 1.365 120 M HN 0.138 nan 8.290 nan 0.000 0.411 121 K N -0.273 120.022 120.400 -0.174 0.000 2.062 121 K HA -0.135 4.184 4.320 -0.001 0.000 0.205 121 K C 1.191 177.427 176.600 -0.606 0.000 1.051 121 K CA 1.411 57.459 56.287 -0.397 0.000 0.941 121 K CB 0.155 32.472 32.500 -0.304 0.000 0.719 121 K HN 0.287 nan 8.250 nan 0.000 0.440 122 Y N -1.701 118.375 120.300 -0.375 0.000 2.444 122 Y HA 0.137 4.687 4.550 -0.001 0.000 0.249 122 Y C 1.102 176.676 175.900 -0.542 0.000 1.134 122 Y CA 0.022 57.834 58.100 -0.479 0.000 1.261 122 Y CB 0.839 38.934 38.460 -0.607 0.000 1.143 122 Y HN 0.129 nan 8.280 nan 0.000 0.523 123 H N -0.592 118.356 119.070 -0.203 0.000 2.581 123 H HA 0.447 5.002 4.556 -0.001 0.000 0.275 123 H C 1.019 176.272 175.328 -0.125 0.000 1.126 123 H CA 0.427 56.377 56.048 -0.163 0.000 1.097 123 H CB 0.596 30.225 29.762 -0.221 0.000 1.626 123 H HN 0.154 nan 8.280 nan 0.000 0.565 124 A N 1.440 124.246 122.820 -0.024 0.000 2.511 124 A HA -0.256 4.063 4.320 -0.001 0.000 0.297 124 A C 0.321 177.901 177.584 -0.006 0.000 1.476 124 A CA 0.795 52.855 52.037 0.038 0.000 0.757 124 A CB -2.213 16.780 19.000 -0.011 0.000 1.072 124 A HN 0.391 nan 8.150 nan 0.000 0.413 125 M N 0.961 120.570 119.600 0.015 0.000 2.436 125 M HA 0.448 4.928 4.480 -0.001 0.000 0.331 125 M C 0.907 177.119 176.300 -0.146 0.000 1.135 125 M CA 0.099 55.355 55.300 -0.074 0.000 0.987 125 M CB 2.038 34.614 32.600 -0.041 0.000 1.687 125 M HN 0.824 nan 8.290 nan 0.000 0.445 126 S N 1.393 116.939 115.700 -0.256 0.000 2.600 126 S HA 0.138 4.607 4.470 -0.001 0.000 0.265 126 S C 0.778 175.357 174.600 -0.034 0.000 1.325 126 S CA -0.750 57.274 58.200 -0.295 0.000 1.002 126 S CB 0.753 63.808 63.200 -0.242 0.000 0.921 126 S HN 0.757 nan 8.310 nan 0.000 0.554 127 L N 1.173 122.422 121.223 0.043 0.000 2.042 127 L HA -0.023 4.317 4.340 -0.001 0.000 0.210 127 L C 2.137 179.122 176.870 0.190 0.000 1.076 127 L CA 1.710 56.638 54.840 0.148 0.000 0.749 127 L CB -1.268 40.902 42.059 0.185 0.000 0.893 127 L HN 0.840 nan 8.230 nan 0.000 0.432 128 L N -0.445 120.851 121.223 0.121 0.000 2.012 128 L HA -0.212 4.128 4.340 -0.001 0.000 0.210 128 L C 2.045 179.023 176.870 0.179 0.000 1.073 128 L CA 2.036 56.963 54.840 0.144 0.000 0.748 128 L CB -1.031 41.067 42.059 0.066 0.000 0.891 128 L HN 0.310 nan 8.230 nan 0.000 0.431 129 D N -0.277 120.187 120.400 0.106 0.000 2.144 129 D HA -0.089 4.550 4.640 -0.001 0.000 0.200 129 D C 2.202 178.601 176.300 0.166 0.000 0.978 129 D CA 1.367 55.435 54.000 0.112 0.000 0.833 129 D CB -0.168 40.653 40.800 0.034 0.000 0.961 129 D HN 0.503 nan 8.370 nan 0.000 0.470 130 A N 0.465 123.376 122.820 0.151 0.000 1.933 130 A HA -0.223 4.097 4.320 -0.001 0.000 0.218 130 A C 2.086 179.819 177.584 0.248 0.000 1.175 130 A CA 1.538 53.679 52.037 0.174 0.000 0.628 130 A CB -0.801 18.280 19.000 0.134 0.000 0.814 130 A HN 0.365 nan 8.150 nan 0.000 0.444 131 H N -0.078 119.119 119.070 0.213 0.000 2.326 131 H HA -0.092 4.464 4.556 -0.001 0.000 0.301 131 H C 1.983 177.446 175.328 0.224 0.000 1.081 131 H CA 2.000 58.202 56.048 0.258 0.000 1.334 131 H CB -0.204 29.789 29.762 0.386 0.000 1.385 131 H HN 0.416 nan 8.280 nan 0.000 0.504 132 T N 1.259 115.917 114.554 0.172 0.000 2.684 132 T HA -0.197 4.153 4.350 -0.001 0.000 0.267 132 T C 1.806 176.533 174.700 0.046 0.000 1.036 132 T CA 1.386 63.545 62.100 0.098 0.000 1.148 132 T CB -0.598 68.368 68.868 0.162 0.000 0.863 132 T HN 0.544 nan 8.240 nan 0.000 0.436 133 W N 1.881 123.162 121.300 -0.031 0.000 2.354 133 W HA -0.191 4.468 4.660 -0.001 0.000 0.315 133 W C 1.992 178.472 176.519 -0.064 0.000 1.206 133 W CA 1.623 58.943 57.345 -0.041 0.000 1.290 133 W CB -0.809 28.629 29.460 -0.036 0.000 1.152 133 W HN 0.229 nan 8.180 nan 0.000 0.489 134 T N 1.032 115.627 114.554 0.068 0.000 2.746 134 T HA -0.267 4.083 4.350 -0.001 0.000 0.267 134 T C 1.682 176.286 174.700 -0.159 0.000 1.039 134 T CA 2.276 64.358 62.100 -0.030 0.000 1.142 134 T CB -0.378 68.533 68.868 0.071 0.000 0.866 134 T HN 0.017 nan 8.240 nan 0.000 0.444 135 K N 1.402 121.665 120.400 -0.228 0.000 2.097 135 K HA -0.018 4.301 4.320 -0.001 0.000 0.206 135 K C 2.367 178.865 176.600 -0.170 0.000 1.049 135 K CA 1.359 57.522 56.287 -0.206 0.000 0.933 135 K CB -0.403 31.912 32.500 -0.309 0.000 0.717 135 K HN 0.148 nan 8.250 nan 0.000 0.442 136 S N -0.411 115.150 115.700 -0.231 0.000 2.383 136 S HA -0.123 4.347 4.470 -0.001 0.000 0.227 136 S C 2.009 176.429 174.600 -0.300 0.000 1.026 136 S CA 1.194 59.238 58.200 -0.260 0.000 0.981 136 S CB -0.380 62.612 63.200 -0.347 0.000 0.818 136 S HN 0.478 nan 8.310 nan 0.000 0.472 137 C N 0.403 119.477 119.300 -0.377 0.000 2.467 137 C HA 0.240 4.699 4.460 -0.001 0.000 0.279 137 C C 1.424 176.323 174.990 -0.152 0.000 1.347 137 C CA -0.105 58.733 59.018 -0.301 0.000 1.748 137 C CB -0.786 26.760 27.740 -0.323 0.000 1.977 137 C HN 0.428 nan 8.230 nan 0.000 0.501 138 R N 0.152 120.583 120.500 -0.115 0.000 2.721 138 R HA 0.204 4.544 4.340 -0.001 0.000 0.272 138 R C -2.398 173.881 176.300 -0.035 0.000 1.721 138 R CA -1.158 54.912 56.100 -0.049 0.000 1.325 138 R CB 0.970 31.263 30.300 -0.012 0.000 1.271 138 R HN 0.013 nan 8.270 nan 0.000 0.556 139 P HA -0.222 nan 4.420 nan 0.000 0.218 139 P C 1.046 178.357 177.300 0.017 0.000 1.152 139 P CA 1.430 64.520 63.100 -0.015 0.000 0.857 139 P CB 0.010 31.700 31.700 -0.017 0.000 0.787 140 I N -3.144 117.441 120.570 0.024 0.000 3.444 140 I HA 0.062 4.231 4.170 -0.001 0.000 0.287 140 I C 0.884 177.047 176.117 0.076 0.000 1.302 140 I CA -0.174 61.151 61.300 0.043 0.000 1.368 140 I CB -1.095 36.926 38.000 0.036 0.000 1.048 140 I HN -0.167 nan 8.210 nan 0.000 0.487 141 I N 0.942 121.566 120.570 0.090 0.000 2.710 141 I HA 0.192 4.361 4.170 -0.001 0.000 0.286 141 I C 0.413 176.674 176.117 0.239 0.000 1.181 141 I CA 0.199 61.584 61.300 0.142 0.000 1.430 141 I CB 0.332 38.409 38.000 0.128 0.000 1.367 141 I HN 0.291 nan 8.210 nan 0.000 0.577 142 R N 5.708 126.364 120.500 0.261 0.000 3.179 142 R HA 0.418 4.757 4.340 -0.001 0.000 0.231 142 R C -2.927 173.591 176.300 0.363 0.000 1.796 142 R CA -1.228 55.094 56.100 0.371 0.000 1.233 142 R CB 0.943 31.364 30.300 0.203 0.000 1.545 142 R HN 0.467 nan 8.270 nan 0.000 0.552 143 P HA -0.002 nan 4.420 nan 0.000 0.267 143 P C -0.827 176.654 177.300 0.301 0.000 1.200 143 P CA -0.106 63.118 63.100 0.206 0.000 0.772 143 P CB 0.531 32.065 31.700 -0.276 0.000 0.855 144 N N -0.071 118.690 118.700 0.103 0.000 2.371 144 N HA 0.014 4.754 4.740 -0.001 0.000 0.243 144 N C 0.701 176.322 175.510 0.185 0.000 1.287 144 N CA -0.001 53.068 53.050 0.032 0.000 0.911 144 N CB -0.163 38.154 38.487 -0.284 0.000 1.142 144 N HN 0.100 nan 8.380 nan 0.000 0.451 145 S N -0.200 115.633 115.700 0.222 0.000 2.400 145 S HA -0.102 4.368 4.470 -0.001 0.000 0.232 145 S C 1.781 176.515 174.600 0.224 0.000 1.025 145 S CA 1.335 59.705 58.200 0.283 0.000 0.993 145 S CB -0.960 62.337 63.200 0.162 0.000 0.808 145 S HN 0.811 nan 8.310 nan 0.000 0.478 146 G N 0.285 109.126 108.800 0.069 0.000 2.408 146 G HA2 -0.102 3.857 3.960 -0.001 0.000 0.217 146 G HA3 -0.102 3.857 3.960 -0.001 0.000 0.217 146 G C 1.164 176.231 174.900 0.278 0.000 1.150 146 G CA 0.243 45.402 45.100 0.098 0.000 0.776 146 G HN 0.563 nan 8.290 nan 0.000 0.542 147 F N -0.970 119.053 119.950 0.121 0.000 2.234 147 F HA -0.009 4.517 4.527 -0.001 0.000 0.299 147 F C 2.520 178.365 175.800 0.076 0.000 1.087 147 F CA 0.125 58.175 58.000 0.083 0.000 1.340 147 F CB -0.146 38.848 39.000 -0.009 0.000 1.031 147 F HN 0.159 nan 8.300 nan 0.000 0.500 148 W N 1.262 122.739 121.300 0.295 0.000 2.358 148 W HA -0.163 4.496 4.660 -0.001 0.000 0.303 148 W C 2.285 178.904 176.519 0.167 0.000 1.208 148 W CA 1.196 58.643 57.345 0.170 0.000 1.274 148 W CB -0.446 29.044 29.460 0.051 0.000 1.138 148 W HN -0.005 nan 8.180 nan 0.000 0.515 149 E N -0.126 120.306 120.200 0.388 0.000 2.085 149 E HA -0.281 4.069 4.350 -0.001 0.000 0.194 149 E C 2.002 178.786 176.600 0.307 0.000 0.994 149 E CA 1.477 58.045 56.400 0.280 0.000 0.801 149 E CB -0.354 29.463 29.700 0.196 0.000 0.743 149 E HN 0.454 nan 8.360 nan 0.000 0.453 150 Q N 0.242 120.243 119.800 0.335 0.000 2.079 150 Q HA -0.118 4.221 4.340 -0.001 0.000 0.200 150 Q C 2.287 178.632 176.000 0.574 0.000 0.974 150 Q CA 0.936 56.971 55.803 0.387 0.000 0.840 150 Q CB -0.010 28.915 28.738 0.312 0.000 0.898 150 Q HN 0.303 nan 8.270 nan 0.000 0.430 151 L N 0.061 121.557 121.223 0.455 0.000 2.093 151 L HA -0.170 4.170 4.340 -0.001 0.000 0.208 151 L C 2.217 179.287 176.870 0.334 0.000 1.085 151 L CA 0.842 55.862 54.840 0.300 0.000 0.755 151 L CB -0.259 41.834 42.059 0.055 0.000 0.904 151 L HN 0.259 nan 8.230 nan 0.000 0.435 152 I N -1.046 119.726 120.570 0.337 0.000 2.226 152 I HA -0.336 3.834 4.170 -0.001 0.000 0.245 152 I C 2.680 178.976 176.117 0.298 0.000 1.100 152 I CA 1.206 62.665 61.300 0.266 0.000 1.374 152 I CB -0.505 37.619 38.000 0.206 0.000 1.057 152 I HN 0.373 nan 8.210 nan 0.000 0.413 153 H N -0.013 119.215 119.070 0.262 0.000 2.353 153 H HA -0.264 4.292 4.556 -0.001 0.000 0.300 153 H C 2.208 177.751 175.328 0.358 0.000 1.090 153 H CA 1.946 58.157 56.048 0.273 0.000 1.327 153 H CB -0.096 29.802 29.762 0.227 0.000 1.383 153 H HN 0.325 nan 8.280 nan 0.000 0.508 154 Y N 1.897 122.341 120.300 0.240 0.000 2.200 154 Y HA -0.146 4.404 4.550 -0.001 0.000 0.290 154 Y C 2.716 178.634 175.900 0.031 0.000 1.137 154 Y CA 1.860 60.048 58.100 0.147 0.000 1.163 154 Y CB -0.436 38.187 38.460 0.272 0.000 0.988 154 Y HN 0.337 nan 8.280 nan 0.000 0.518 155 E N -0.880 119.383 120.200 0.105 0.000 2.085 155 E HA -0.279 4.070 4.350 -0.001 0.000 0.194 155 E C 2.142 178.783 176.600 0.068 0.000 0.994 155 E CA 1.444 57.892 56.400 0.081 0.000 0.801 155 E CB -0.572 29.253 29.700 0.209 0.000 0.743 155 E HN 0.458 nan 8.360 nan 0.000 0.453 156 F N 1.733 121.659 119.950 -0.040 0.000 2.171 156 F HA -0.174 4.352 4.527 -0.001 0.000 0.300 156 F C 2.234 177.940 175.800 -0.158 0.000 1.090 156 F CA 1.682 59.644 58.000 -0.064 0.000 1.293 156 F CB -0.129 38.833 39.000 -0.065 0.000 1.013 156 F HN 0.054 nan 8.300 nan 0.000 0.486 157 Q N 0.012 119.676 119.800 -0.227 0.000 2.084 157 Q HA -0.183 4.157 4.340 -0.001 0.000 0.202 157 Q C 2.322 178.046 176.000 -0.460 0.000 0.978 157 Q CA 1.900 57.507 55.803 -0.327 0.000 0.844 157 Q CB -0.295 28.322 28.738 -0.203 0.000 0.898 157 Q HN 0.466 nan 8.270 nan 0.000 0.426 158 L N -1.297 119.550 121.223 -0.626 0.000 2.131 158 L HA -0.056 4.284 4.340 -0.001 0.000 0.206 158 L C 1.402 177.698 176.870 -0.955 0.000 1.087 158 L CA 1.003 55.286 54.840 -0.928 0.000 0.767 158 L CB 0.019 41.230 42.059 -1.412 0.000 0.917 158 L HN 0.183 nan 8.230 nan 0.000 0.441 159 F N -1.494 118.273 119.950 -0.306 0.000 2.728 159 F HA 0.347 4.873 4.527 -0.001 0.000 0.314 159 F C 1.643 177.261 175.800 -0.303 0.000 1.094 159 F CA 0.280 58.128 58.000 -0.253 0.000 1.217 159 F CB 0.368 39.262 39.000 -0.176 0.000 1.056 159 F HN 0.046 nan 8.300 nan 0.000 0.577 160 G N 1.806 110.363 108.800 -0.404 0.000 2.168 160 G HA2 -0.323 3.637 3.960 -0.001 0.000 0.257 160 G HA3 -0.323 3.637 3.960 -0.001 0.000 0.257 160 G C 0.095 174.842 174.900 -0.255 0.000 0.997 160 G CA 0.806 45.485 45.100 -0.701 0.000 0.708 160 G HN 0.464 nan 8.290 nan 0.000 0.520 161 K N -0.810 119.609 120.400 0.033 0.000 2.568 161 K HA 0.448 4.768 4.320 -0.001 0.000 0.273 161 K C -1.242 175.494 176.600 0.226 0.000 0.951 161 K CA -0.797 55.619 56.287 0.214 0.000 0.854 161 K CB 0.961 33.520 32.500 0.099 0.000 1.424 161 K HN 0.144 nan 8.250 nan 0.000 0.427 162 N N 0.051 118.858 118.700 0.178 0.000 2.319 162 N HA 0.292 5.032 4.740 -0.001 0.000 0.305 162 N C -0.240 175.226 175.510 -0.075 0.000 1.103 162 N CA -0.537 52.527 53.050 0.024 0.000 0.815 162 N CB 2.032 40.458 38.487 -0.102 0.000 1.288 162 N HN 0.695 nan 8.380 nan 0.000 0.493 163 T N -2.833 111.641 114.554 -0.133 0.000 3.004 163 T HA 0.269 4.619 4.350 -0.001 0.000 0.266 163 T C -0.078 174.547 174.700 -0.124 0.000 0.986 163 T CA -0.063 61.996 62.100 -0.069 0.000 0.902 163 T CB 0.112 68.958 68.868 -0.038 0.000 1.118 163 T HN 0.152 nan 8.240 nan 0.000 0.522 164 V N 2.028 121.748 119.914 -0.322 0.000 2.709 164 V HA 0.624 4.744 4.120 -0.001 0.000 0.308 164 V C -1.469 174.315 176.094 -0.518 0.000 1.062 164 V CA -0.999 61.142 62.300 -0.265 0.000 0.901 164 V CB 1.890 33.644 31.823 -0.116 0.000 1.003 164 V HN 0.533 nan 8.190 nan 0.000 0.425 165 H N 3.225 122.248 119.070 -0.079 0.000 2.806 165 H HA 0.627 5.182 4.556 -0.001 0.000 0.367 165 H C -0.578 174.692 175.328 -0.097 0.000 1.136 165 H CA -1.017 55.000 56.048 -0.052 0.000 1.178 165 H CB 1.338 31.076 29.762 -0.039 0.000 1.718 165 H HN 0.417 nan 8.280 nan 0.000 0.540 166 M N 2.698 122.328 119.600 0.049 0.000 2.217 166 M HA 0.299 4.779 4.480 -0.001 0.000 0.354 166 M C -0.058 176.245 176.300 0.005 0.000 1.225 166 M CA -0.465 54.832 55.300 -0.004 0.000 1.137 166 M CB 0.504 33.123 32.600 0.031 0.000 1.576 166 M HN 0.549 nan 8.290 nan 0.000 0.461 167 V N 0.239 120.138 119.914 -0.026 0.000 3.040 167 V HA 0.741 4.860 4.120 -0.001 0.000 0.312 167 V C 0.024 176.111 176.094 -0.012 0.000 1.115 167 V CA -0.958 61.331 62.300 -0.018 0.000 0.998 167 V CB 1.748 33.553 31.823 -0.030 0.000 1.042 167 V HN 0.806 nan 8.190 nan 0.000 0.433 168 S N 2.074 117.770 115.700 -0.007 0.000 2.593 168 S HA 0.742 5.211 4.470 -0.001 0.000 0.269 168 S C 0.232 174.832 174.600 -0.001 0.000 1.334 168 S CA 0.123 58.322 58.200 -0.001 0.000 1.015 168 S CB 0.926 64.125 63.200 -0.001 0.000 0.912 168 S HN 1.769 nan 8.310 nan 0.000 0.541 169 S N 0.215 115.918 115.700 0.005 0.000 2.611 169 S HA 0.473 4.943 4.470 -0.001 0.000 0.268 169 S C -2.671 171.934 174.600 0.008 0.000 1.156 169 S CA -1.081 57.123 58.200 0.007 0.000 0.817 169 S CB 0.895 64.103 63.200 0.013 0.000 1.122 169 S HN 0.412 nan 8.310 nan 0.000 0.466 170 P HA 0.042 nan 4.420 nan 0.000 0.225 170 P C 0.983 178.289 177.300 0.009 0.000 1.148 170 P CA 0.721 63.825 63.100 0.006 0.000 0.779 170 P CB -0.080 31.622 31.700 0.005 0.000 0.780 171 V N -1.368 118.554 119.914 0.013 0.000 3.621 171 V HA 0.365 4.484 4.120 -0.001 0.000 0.285 171 V C 1.244 177.351 176.094 0.021 0.000 1.346 171 V CA 0.779 63.089 62.300 0.016 0.000 1.104 171 V CB -0.481 31.354 31.823 0.019 0.000 0.913 171 V HN 0.463 nan 8.190 nan 0.000 0.432 172 G N 0.121 108.932 108.800 0.019 0.000 2.483 172 G HA2 -0.106 3.854 3.960 -0.001 0.000 0.521 172 G HA3 -0.106 3.854 3.960 -0.001 0.000 0.521 172 G C -0.532 174.383 174.900 0.025 0.000 1.278 172 G CA -0.858 44.254 45.100 0.021 0.000 0.965 172 G HN -0.041 nan 8.290 nan 0.000 0.504 173 M N 0.726 120.342 119.600 0.026 0.000 2.260 173 M HA 0.417 4.896 4.480 -0.001 0.000 0.348 173 M C 0.863 177.181 176.300 0.029 0.000 1.342 173 M CA 0.673 55.987 55.300 0.024 0.000 1.040 173 M CB -0.790 31.829 32.600 0.032 0.000 1.810 173 M HN 0.876 nan 8.290 nan 0.000 0.453 174 I N 1.018 121.583 120.570 -0.008 0.000 3.006 174 I HA 0.669 4.839 4.170 -0.001 0.000 0.306 174 I C -2.933 173.050 176.117 -0.223 0.000 1.250 174 I CA -2.654 58.614 61.300 -0.055 0.000 0.996 174 I CB 2.448 40.470 38.000 0.038 0.000 1.261 174 I HN 0.308 nan 8.210 nan 0.000 0.442 175 P HA 0.160 nan 4.420 nan 0.000 0.275 175 P C -0.476 176.509 177.300 -0.524 0.000 1.228 175 P CA 0.008 62.663 63.100 -0.742 0.000 0.786 175 P CB 0.515 31.191 31.700 -1.706 0.000 0.927 176 D N 2.139 122.353 120.400 -0.310 0.000 2.221 176 D HA -0.186 4.453 4.640 -0.001 0.000 0.204 176 D C 1.560 177.739 176.300 -0.202 0.000 0.982 176 D CA 1.201 55.095 54.000 -0.176 0.000 0.857 176 D CB -1.063 39.697 40.800 -0.066 0.000 0.934 176 D HN 0.338 nan 8.370 nan 0.000 0.475 177 I N -0.454 119.897 120.570 -0.365 0.000 2.399 177 I HA -0.294 3.876 4.170 -0.001 0.000 0.254 177 I C 1.217 177.296 176.117 -0.062 0.000 1.146 177 I CA 1.052 62.174 61.300 -0.297 0.000 1.412 177 I CB -0.344 37.295 38.000 -0.602 0.000 1.076 177 I HN 0.017 nan 8.210 nan 0.000 0.432 178 Y N 0.766 120.929 120.300 -0.229 0.000 2.471 178 Y HA 0.234 4.784 4.550 -0.001 0.000 0.286 178 Y C 0.715 176.563 175.900 -0.086 0.000 1.188 178 Y CA -0.362 57.653 58.100 -0.142 0.000 1.286 178 Y CB -0.963 37.403 38.460 -0.157 0.000 1.072 178 Y HN 0.133 nan 8.280 nan 0.000 0.517 179 E N 0.000 120.234 120.200 0.056 0.000 2.725 179 E HA 0.000 4.350 4.350 -0.001 0.000 0.291 179 E CA 0.000 56.414 56.400 0.024 0.000 0.976 179 E CB 0.000 29.718 29.700 0.031 0.000 0.812 179 E HN 0.000 nan 8.360 nan 0.000 0.440