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 1n3f_1_A DATA FIRST_RESID 3 DATA SEQUENCE TKYNKEFLLY LAGFVDGDGS IIAQIKPNQS YKFKHQLSLT FQVTQKTQRR DATA SEQUENCE WFLDKLVDEI GVGYVRDRGS VSDYILSEIK PLHNFLTQLQ PFLKLKQKQA DATA SEQUENCE NLVLKIIEQL PSAKESPDKF LEVCTWVDQI AALNDSKTRK TTSETVRAV 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 3 T HA 0.000 nan 4.350 nan 0.000 0.228 3 T C 0.000 174.432 174.700 -0.447 0.000 1.109 3 T CA 0.000 61.944 62.100 -0.259 0.000 1.349 3 T CB 0.000 68.692 68.868 -0.293 0.000 0.612 4 K N 3.628 123.830 120.400 -0.330 0.000 2.263 4 K HA 0.485 4.806 4.320 0.002 0.000 0.272 4 K C -0.980 175.474 176.600 -0.243 0.000 1.033 4 K CA -0.662 55.475 56.287 -0.250 0.000 0.884 4 K CB 0.431 32.881 32.500 -0.083 0.000 1.107 4 K HN 0.586 nan 8.250 nan 0.000 0.460 5 Y N 2.022 122.404 120.300 0.136 0.000 2.301 5 Y HA 0.076 4.627 4.550 0.002 0.000 0.328 5 Y C 0.765 176.770 175.900 0.175 0.000 1.242 5 Y CA -0.543 57.668 58.100 0.186 0.000 1.323 5 Y CB 0.401 39.060 38.460 0.331 0.000 1.266 5 Y HN 0.623 nan 8.280 nan 0.000 0.527 6 N N 1.906 120.812 118.700 0.344 0.000 2.483 6 N HA -0.027 4.714 4.740 0.002 0.000 0.264 6 N C 1.004 176.657 175.510 0.239 0.000 1.197 6 N CA 0.120 53.306 53.050 0.228 0.000 0.927 6 N CB 0.701 39.286 38.487 0.165 0.000 1.065 6 N HN 0.689 nan 8.380 nan 0.000 0.461 7 K N 2.791 123.273 120.400 0.136 0.000 2.074 7 K HA -0.197 4.124 4.320 0.002 0.000 0.209 7 K C 0.893 177.436 176.600 -0.094 0.000 1.048 7 K CA 1.538 57.841 56.287 0.027 0.000 0.926 7 K CB 0.052 32.560 32.500 0.015 0.000 0.713 7 K HN 0.672 nan 8.250 nan 0.000 0.444 8 E N -0.478 119.718 120.200 -0.008 0.000 2.153 8 E HA -0.195 4.156 4.350 0.002 0.000 0.194 8 E C 1.818 178.458 176.600 0.065 0.000 0.988 8 E CA 1.047 57.441 56.400 -0.010 0.000 0.811 8 E CB -0.165 29.551 29.700 0.027 0.000 0.746 8 E HN 0.356 nan 8.360 nan 0.000 0.466 9 F N 1.448 121.396 119.950 -0.004 0.000 2.113 9 F HA -0.106 4.422 4.527 0.002 0.000 0.297 9 F C 1.878 177.716 175.800 0.063 0.000 1.103 9 F CA 1.102 59.125 58.000 0.039 0.000 1.248 9 F CB -0.268 38.755 39.000 0.039 0.000 0.999 9 F HN -0.118 nan 8.300 nan 0.000 0.475 10 L N -0.149 120.982 121.223 -0.155 0.000 2.079 10 L HA -0.242 4.100 4.340 0.002 0.000 0.210 10 L C 2.530 179.228 176.870 -0.285 0.000 1.081 10 L CA 1.206 55.897 54.840 -0.249 0.000 0.752 10 L CB -0.823 41.272 42.059 0.060 0.000 0.896 10 L HN 0.246 nan 8.230 nan 0.000 0.433 11 L N -1.592 119.377 121.223 -0.423 0.000 2.027 11 L HA -0.263 4.078 4.340 0.002 0.000 0.206 11 L C 2.626 179.425 176.870 -0.119 0.000 1.074 11 L CA 1.431 56.041 54.840 -0.384 0.000 0.745 11 L CB -0.634 41.178 42.059 -0.412 0.000 0.898 11 L HN 0.190 nan 8.230 nan 0.000 0.433 12 Y N 0.228 120.437 120.300 -0.151 0.000 2.145 12 Y HA -0.294 4.257 4.550 0.002 0.000 0.286 12 Y C 2.358 178.246 175.900 -0.019 0.000 1.145 12 Y CA 1.615 59.691 58.100 -0.040 0.000 1.148 12 Y CB -0.190 38.281 38.460 0.018 0.000 0.981 12 Y HN 0.037 nan 8.280 nan 0.000 0.507 13 L N 0.822 122.002 121.223 -0.072 0.000 2.131 13 L HA -0.081 4.261 4.340 0.002 0.000 0.210 13 L C 2.406 179.256 176.870 -0.033 0.000 1.092 13 L CA 1.984 56.752 54.840 -0.121 0.000 0.759 13 L CB -1.297 40.490 42.059 -0.452 0.000 0.903 13 L HN 0.332 nan 8.230 nan 0.000 0.435 14 A N -0.733 122.051 122.820 -0.061 0.000 1.933 14 A HA -0.050 4.272 4.320 0.002 0.000 0.218 14 A C 2.336 179.918 177.584 -0.003 0.000 1.175 14 A CA 1.472 53.514 52.037 0.008 0.000 0.628 14 A CB -1.434 17.609 19.000 0.072 0.000 0.814 14 A HN 0.501 nan 8.150 nan 0.000 0.444 15 G N -1.610 107.149 108.800 -0.069 0.000 2.402 15 G HA2 -0.181 3.780 3.960 0.002 0.000 0.216 15 G HA3 -0.181 3.780 3.960 0.002 0.000 0.216 15 G C 1.472 176.296 174.900 -0.127 0.000 1.162 15 G CA 0.991 46.026 45.100 -0.107 0.000 0.777 15 G HN 0.448 nan 8.290 nan 0.000 0.539 16 F N 0.910 120.691 119.950 -0.283 0.000 2.134 16 F HA -0.091 4.437 4.527 0.002 0.000 0.299 16 F C 2.740 178.504 175.800 -0.060 0.000 1.097 16 F CA 1.196 59.073 58.000 -0.205 0.000 1.264 16 F CB 0.039 38.932 39.000 -0.177 0.000 1.001 16 F HN 0.005 nan 8.300 nan 0.000 0.479 17 V N -0.053 119.999 119.914 0.229 0.000 2.307 17 V HA -0.294 3.828 4.120 0.002 0.000 0.245 17 V C 1.984 178.121 176.094 0.072 0.000 1.045 17 V CA 2.147 64.579 62.300 0.221 0.000 1.024 17 V CB -0.624 31.401 31.823 0.337 0.000 0.651 17 V HN 0.244 nan 8.190 nan 0.000 0.449 18 D N 0.361 120.775 120.400 0.023 0.000 2.182 18 D HA -0.121 4.520 4.640 0.002 0.000 0.201 18 D C 2.045 178.302 176.300 -0.073 0.000 0.986 18 D CA 1.614 55.603 54.000 -0.019 0.000 0.847 18 D CB -0.331 40.452 40.800 -0.029 0.000 0.942 18 D HN 0.492 nan 8.370 nan 0.000 0.467 19 G N -0.109 108.604 108.800 -0.145 0.000 2.473 19 G HA2 -0.133 3.828 3.960 0.002 0.000 0.212 19 G HA3 -0.133 3.828 3.960 0.002 0.000 0.212 19 G C 1.076 175.847 174.900 -0.216 0.000 1.211 19 G CA 0.363 45.330 45.100 -0.222 0.000 0.813 19 G HN 0.083 nan 8.290 nan 0.000 0.541 20 D N 0.117 120.354 120.400 -0.271 0.000 2.431 20 D HA 0.238 4.880 4.640 0.002 0.000 0.213 20 D C 1.222 177.511 176.300 -0.018 0.000 1.130 20 D CA 0.028 53.933 54.000 -0.158 0.000 0.834 20 D CB 0.811 41.474 40.800 -0.229 0.000 0.985 20 D HN 0.267 nan 8.370 nan 0.000 0.504 21 G N -0.407 108.402 108.800 0.015 0.000 2.537 21 G HA2 0.488 4.449 3.960 0.002 0.000 0.297 21 G HA3 0.488 4.449 3.960 0.002 0.000 0.297 21 G C -0.605 174.270 174.900 -0.042 0.000 1.310 21 G CA -0.283 44.813 45.100 -0.007 0.000 1.027 21 G HN 0.024 nan 8.290 nan 0.000 0.505 22 S N -1.284 114.355 115.700 -0.101 0.000 2.543 22 S HA 0.500 4.971 4.470 0.002 0.000 0.271 22 S C -1.104 173.492 174.600 -0.008 0.000 1.148 22 S CA -0.601 57.572 58.200 -0.045 0.000 0.914 22 S CB 0.956 64.120 63.200 -0.060 0.000 1.096 22 S HN 0.426 nan 8.310 nan 0.000 0.471 23 I N 5.423 126.038 120.570 0.076 0.000 2.359 23 I HA 0.456 4.627 4.170 0.002 0.000 0.284 23 I C -0.782 175.384 176.117 0.081 0.000 1.018 23 I CA -0.396 60.991 61.300 0.144 0.000 1.173 23 I CB 0.994 39.094 38.000 0.168 0.000 1.326 23 I HN 0.509 nan 8.210 nan 0.000 0.462 24 I N 5.622 126.236 120.570 0.074 0.000 2.441 24 I HA 0.672 4.844 4.170 0.002 0.000 0.295 24 I C 0.050 176.202 176.117 0.059 0.000 0.994 24 I CA -0.566 60.763 61.300 0.049 0.000 1.144 24 I CB 1.991 40.005 38.000 0.023 0.000 1.314 24 I HN 0.521 nan 8.210 nan 0.000 0.445 25 A N 5.938 128.787 122.820 0.048 0.000 2.356 25 A HA 0.788 5.109 4.320 0.002 0.000 0.310 25 A C -0.867 176.735 177.584 0.029 0.000 1.075 25 A CA -0.476 51.590 52.037 0.049 0.000 0.746 25 A CB 1.405 20.439 19.000 0.056 0.000 1.221 25 A HN 0.755 nan 8.150 nan 0.000 0.443 26 Q N 0.812 120.627 119.800 0.025 0.000 2.456 26 Q HA 0.617 4.959 4.340 0.002 0.000 0.283 26 Q C -1.434 174.571 176.000 0.008 0.000 1.084 26 Q CA -0.603 55.208 55.803 0.014 0.000 0.801 26 Q CB 2.870 31.619 28.738 0.019 0.000 1.434 26 Q HN 0.714 nan 8.270 nan 0.000 0.419 27 I N 1.840 122.414 120.570 0.008 0.000 2.390 27 I HA 0.338 4.509 4.170 0.002 0.000 0.283 27 I C -0.735 175.428 176.117 0.077 0.000 1.016 27 I CA -0.530 60.787 61.300 0.028 0.000 1.151 27 I CB 1.075 39.056 38.000 -0.031 0.000 1.293 27 I HN 0.251 nan 8.210 nan 0.000 0.458 28 K N 7.423 127.862 120.400 0.065 0.000 2.316 28 K HA 0.412 4.733 4.320 0.002 0.000 0.267 28 K C -2.588 174.024 176.600 0.019 0.000 1.025 28 K CA -1.774 54.531 56.287 0.030 0.000 0.896 28 K CB 1.334 33.810 32.500 -0.039 0.000 1.124 28 K HN 0.149 nan 8.250 nan 0.000 0.451 29 P HA -0.006 nan 4.420 nan 0.000 0.266 29 P C -0.922 176.299 177.300 -0.131 0.000 1.215 29 P CA 0.161 63.177 63.100 -0.139 0.000 0.763 29 P CB 0.385 32.056 31.700 -0.049 0.000 0.806 30 N N 2.737 121.339 118.700 -0.163 0.000 2.537 30 N HA 0.039 4.780 4.740 0.002 0.000 0.281 30 N C 0.563 176.116 175.510 0.072 0.000 1.097 30 N CA -0.302 52.746 53.050 -0.003 0.000 0.964 30 N CB 1.285 39.802 38.487 0.050 0.000 1.588 30 N HN 0.091 nan 8.380 nan 0.000 0.511 31 Q N 0.527 120.353 119.800 0.043 0.000 2.291 31 Q HA -0.053 4.288 4.340 0.002 0.000 0.206 31 Q C 1.354 177.380 176.000 0.044 0.000 0.976 31 Q CA 1.182 57.001 55.803 0.027 0.000 0.875 31 Q CB -0.160 28.579 28.738 0.002 0.000 0.927 31 Q HN 0.728 nan 8.270 nan 0.000 0.450 32 S N -0.947 114.797 115.700 0.074 0.000 2.660 32 S HA 0.002 4.474 4.470 0.002 0.000 0.223 32 S C 0.178 174.661 174.600 -0.194 0.000 0.963 32 S CA -0.222 57.941 58.200 -0.062 0.000 0.932 32 S CB -0.212 62.918 63.200 -0.116 0.000 0.775 32 S HN 0.106 nan 8.310 nan 0.000 0.531 33 Y N 1.419 121.672 120.300 -0.079 0.000 2.496 33 Y HA 0.480 5.031 4.550 0.002 0.000 0.331 33 Y C 1.430 177.227 175.900 -0.172 0.000 1.140 33 Y CA -1.584 56.452 58.100 -0.107 0.000 1.166 33 Y CB 1.026 39.446 38.460 -0.067 0.000 1.249 33 Y HN -0.113 nan 8.280 nan 0.000 0.479 34 K N 0.969 121.279 120.400 -0.150 0.000 1.980 34 K HA -0.194 4.127 4.320 0.002 0.000 0.223 34 K C 0.511 176.890 176.600 -0.368 0.000 1.052 34 K CA 2.123 58.166 56.287 -0.406 0.000 0.974 34 K CB -0.321 31.715 32.500 -0.773 0.000 0.734 34 K HN 0.593 nan 8.250 nan 0.000 0.447 35 F N 1.733 121.580 119.950 -0.172 0.000 2.696 35 F HA 0.173 4.701 4.527 0.002 0.000 0.296 35 F C 0.309 176.127 175.800 0.029 0.000 1.181 35 F CA 0.100 58.001 58.000 -0.165 0.000 1.411 35 F CB 0.151 38.840 39.000 -0.517 0.000 1.014 35 F HN 0.140 nan 8.300 nan 0.000 0.512 36 K N -1.046 119.414 120.400 0.101 0.000 3.349 36 K HA -0.275 4.047 4.320 0.002 0.000 0.310 36 K C -0.892 175.505 176.600 -0.337 0.000 1.267 36 K CA 0.896 57.145 56.287 -0.064 0.000 0.920 36 K CB -2.540 29.892 32.500 -0.112 0.000 1.240 36 K HN 0.506 nan 8.250 nan 0.000 0.453 37 H N -0.674 118.443 119.070 0.077 0.000 2.974 37 H HA 0.391 4.949 4.556 0.002 0.000 0.366 37 H C -0.438 174.824 175.328 -0.111 0.000 1.155 37 H CA -0.706 55.361 56.048 0.032 0.000 1.186 37 H CB 1.694 31.591 29.762 0.224 0.000 1.799 37 H HN 0.159 nan 8.280 nan 0.000 0.541 38 Q N 3.154 122.783 119.800 -0.284 0.000 2.271 38 Q HA 0.412 4.753 4.340 0.002 0.000 0.258 38 Q C -1.181 174.803 176.000 -0.027 0.000 0.936 38 Q CA -0.827 54.703 55.803 -0.455 0.000 0.909 38 Q CB 1.118 29.260 28.738 -0.994 0.000 1.253 38 Q HN 0.627 nan 8.270 nan 0.000 0.440 39 L N 3.064 124.358 121.223 0.119 0.000 2.313 39 L HA 0.293 4.635 4.340 0.002 0.000 0.282 39 L C -0.135 176.780 176.870 0.075 0.000 1.092 39 L CA -0.185 54.719 54.840 0.107 0.000 0.831 39 L CB 1.424 43.571 42.059 0.146 0.000 1.159 39 L HN 0.607 nan 8.230 nan 0.000 0.442 40 S N 5.313 121.043 115.700 0.051 0.000 2.519 40 S HA 0.697 5.168 4.470 0.002 0.000 0.309 40 S C -0.781 173.860 174.600 0.067 0.000 1.100 40 S CA -0.660 57.575 58.200 0.058 0.000 1.059 40 S CB 0.798 64.021 63.200 0.037 0.000 1.008 40 S HN 0.453 nan 8.310 nan 0.000 0.478 41 L N 4.073 125.347 121.223 0.086 0.000 2.341 41 L HA 0.630 4.971 4.340 0.002 0.000 0.278 41 L C -0.472 176.458 176.870 0.100 0.000 1.005 41 L CA -0.568 54.331 54.840 0.097 0.000 0.818 41 L CB 2.344 44.475 42.059 0.120 0.000 1.259 41 L HN 0.603 nan 8.230 nan 0.000 0.418 42 T N 2.181 116.793 114.554 0.097 0.000 2.916 42 T HA 0.432 4.783 4.350 0.002 0.000 0.298 42 T C -1.186 173.595 174.700 0.135 0.000 1.031 42 T CA -0.433 61.719 62.100 0.086 0.000 0.993 42 T CB 1.828 70.705 68.868 0.016 0.000 1.045 42 T HN 0.284 nan 8.240 nan 0.000 0.454 43 F N 4.455 124.427 119.950 0.036 0.000 2.444 43 F HA 0.650 5.178 4.527 0.002 0.000 0.342 43 F C -0.193 175.624 175.800 0.029 0.000 1.121 43 F CA -0.613 57.438 58.000 0.086 0.000 0.997 43 F CB 1.087 40.200 39.000 0.190 0.000 1.130 43 F HN 0.646 nan 8.300 nan 0.000 0.454 44 Q N 4.060 123.367 119.800 -0.821 0.000 2.501 44 Q HA 0.809 5.151 4.340 0.002 0.000 0.288 44 Q C -2.319 173.331 176.000 -0.582 0.000 1.051 44 Q CA -1.240 54.194 55.803 -0.616 0.000 0.788 44 Q CB 2.677 31.231 28.738 -0.305 0.000 1.469 44 Q HN 0.458 nan 8.270 nan 0.000 0.416 45 V N 1.322 121.091 119.914 -0.241 0.000 2.569 45 V HA 0.470 4.591 4.120 0.002 0.000 0.301 45 V C -0.771 175.351 176.094 0.047 0.000 1.044 45 V CA -0.462 61.821 62.300 -0.029 0.000 0.874 45 V CB 2.024 33.912 31.823 0.108 0.000 1.002 45 V HN 0.942 nan 8.190 nan 0.000 0.424 46 T N 4.456 119.048 114.554 0.063 0.000 2.867 46 T HA 0.740 5.092 4.350 0.002 0.000 0.282 46 T C -0.645 174.113 174.700 0.096 0.000 1.000 46 T CA -0.445 61.684 62.100 0.048 0.000 1.042 46 T CB 1.623 70.493 68.868 0.004 0.000 0.973 46 T HN 0.663 nan 8.240 nan 0.000 0.465 47 Q N 1.205 121.043 119.800 0.064 0.000 2.479 47 Q HA 0.315 4.656 4.340 0.002 0.000 0.276 47 Q C -1.215 174.799 176.000 0.022 0.000 0.989 47 Q CA -0.731 55.103 55.803 0.052 0.000 0.864 47 Q CB 1.499 30.279 28.738 0.070 0.000 1.444 47 Q HN 0.577 nan 8.270 nan 0.000 0.388 48 K N 0.859 121.265 120.400 0.010 0.000 2.524 48 K HA 0.001 4.322 4.320 0.002 0.000 0.279 48 K C 0.210 176.823 176.600 0.022 0.000 0.993 48 K CA 0.994 57.289 56.287 0.015 0.000 1.030 48 K CB 0.449 32.958 32.500 0.014 0.000 0.891 48 K HN 0.761 nan 8.250 nan 0.000 0.488 49 T N 3.123 117.696 114.554 0.032 0.000 2.778 49 T HA -0.252 4.100 4.350 0.002 0.000 0.269 49 T C 1.641 176.380 174.700 0.065 0.000 1.050 49 T CA 1.805 63.931 62.100 0.044 0.000 1.137 49 T CB -0.156 68.739 68.868 0.045 0.000 0.860 49 T HN 0.786 nan 8.240 nan 0.000 0.468 50 Q N 1.085 120.927 119.800 0.069 0.000 2.234 50 Q HA -0.122 4.220 4.340 0.002 0.000 0.206 50 Q C 1.607 177.704 176.000 0.162 0.000 0.980 50 Q CA 1.323 57.190 55.803 0.107 0.000 0.869 50 Q CB -0.086 28.707 28.738 0.092 0.000 0.912 50 Q HN 0.391 nan 8.270 nan 0.000 0.436 51 R N 0.189 120.734 120.500 0.075 0.000 2.586 51 R HA 0.209 4.551 4.340 0.002 0.000 0.306 51 R C 1.452 177.614 176.300 -0.230 0.000 1.079 51 R CA -0.266 55.793 56.100 -0.068 0.000 1.083 51 R CB 0.178 30.389 30.300 -0.149 0.000 1.306 51 R HN 0.224 nan 8.270 nan 0.000 0.567 52 R N 1.432 121.925 120.500 -0.011 0.000 2.159 52 R HA -0.154 4.187 4.340 0.002 0.000 0.237 52 R C 1.733 178.037 176.300 0.008 0.000 1.131 52 R CA 1.658 57.765 56.100 0.012 0.000 0.982 52 R CB -0.069 30.280 30.300 0.082 0.000 0.868 52 R HN 0.497 nan 8.270 nan 0.000 0.453 53 W N -0.223 121.138 121.300 0.101 0.000 2.350 53 W HA -0.248 4.413 4.660 0.001 0.000 0.289 53 W C 1.476 178.048 176.519 0.089 0.000 1.215 53 W CA 0.339 57.731 57.345 0.079 0.000 1.236 53 W CB -1.259 28.244 29.460 0.071 0.000 1.130 53 W HN 0.038 nan 8.180 nan 0.000 0.541 54 F N 2.074 121.382 119.950 -1.071 0.000 2.146 54 F HA -0.111 4.417 4.527 0.002 0.000 0.298 54 F C 2.436 177.968 175.800 -0.447 0.000 1.096 54 F CA 2.137 59.519 58.000 -1.031 0.000 1.275 54 F CB -0.542 37.680 39.000 -1.297 0.000 1.008 54 F HN -0.270 nan 8.300 nan 0.000 0.480 55 L N -0.138 120.947 121.223 -0.230 0.000 2.093 55 L HA -0.185 4.156 4.340 0.002 0.000 0.208 55 L C 2.077 178.862 176.870 -0.142 0.000 1.085 55 L CA 1.139 55.873 54.840 -0.176 0.000 0.755 55 L CB -0.880 41.184 42.059 0.008 0.000 0.904 55 L HN 0.090 nan 8.230 nan 0.000 0.435 56 D N 0.399 120.767 120.400 -0.054 0.000 2.144 56 D HA -0.209 4.432 4.640 0.002 0.000 0.199 56 D C 2.094 178.358 176.300 -0.060 0.000 0.984 56 D CA 1.160 55.163 54.000 0.005 0.000 0.834 56 D CB -0.036 40.808 40.800 0.073 0.000 0.955 56 D HN 0.258 nan 8.370 nan 0.000 0.465 57 K N 0.707 121.039 120.400 -0.112 0.000 2.097 57 K HA -0.095 4.226 4.320 0.002 0.000 0.206 57 K C 2.279 178.707 176.600 -0.286 0.000 1.049 57 K CA 0.586 56.781 56.287 -0.154 0.000 0.933 57 K CB -0.096 32.325 32.500 -0.132 0.000 0.717 57 K HN 0.110 nan 8.250 nan 0.000 0.442 58 L N 0.541 121.499 121.223 -0.441 0.000 2.083 58 L HA -0.179 4.162 4.340 0.002 0.000 0.209 58 L C 2.368 178.961 176.870 -0.463 0.000 1.083 58 L CA 0.825 55.330 54.840 -0.558 0.000 0.752 58 L CB -0.355 41.173 42.059 -0.883 0.000 0.899 58 L HN 0.047 nan 8.230 nan 0.000 0.433 59 V N -0.097 119.675 119.914 -0.237 0.000 2.343 59 V HA -0.295 3.826 4.120 0.002 0.000 0.247 59 V C 2.075 178.153 176.094 -0.026 0.000 1.051 59 V CA 1.932 64.242 62.300 0.016 0.000 1.036 59 V CB -0.498 31.405 31.823 0.134 0.000 0.654 59 V HN 0.448 nan 8.190 nan 0.000 0.451 60 D N -0.642 119.715 120.400 -0.071 0.000 2.117 60 D HA -0.112 4.529 4.640 0.002 0.000 0.198 60 D C 2.288 178.524 176.300 -0.107 0.000 0.982 60 D CA 0.885 54.846 54.000 -0.064 0.000 0.828 60 D CB -0.147 40.614 40.800 -0.066 0.000 0.967 60 D HN 0.421 nan 8.370 nan 0.000 0.464 61 E N 0.501 120.574 120.200 -0.211 0.000 2.015 61 E HA -0.055 4.296 4.350 0.002 0.000 0.191 61 E C 2.485 178.985 176.600 -0.167 0.000 0.991 61 E CA 0.430 56.629 56.400 -0.336 0.000 0.802 61 E CB -0.174 29.108 29.700 -0.696 0.000 0.759 61 E HN 0.348 nan 8.360 nan 0.000 0.447 62 I N -0.044 120.427 120.570 -0.165 0.000 2.394 62 I HA -0.128 4.043 4.170 0.002 0.000 0.251 62 I C 1.714 177.936 176.117 0.175 0.000 1.136 62 I CA 0.988 62.252 61.300 -0.061 0.000 1.425 62 I CB -0.316 37.501 38.000 -0.306 0.000 1.079 62 I HN 0.263 nan 8.210 nan 0.000 0.425 63 G N 1.107 109.956 108.800 0.081 0.000 2.179 63 G HA2 -0.233 3.728 3.960 0.002 0.000 0.260 63 G HA3 -0.233 3.728 3.960 0.002 0.000 0.260 63 G C 0.092 175.059 174.900 0.112 0.000 0.977 63 G CA 0.318 45.477 45.100 0.097 0.000 0.641 63 G HN 0.352 nan 8.290 nan 0.000 0.533 64 V N -1.338 118.657 119.914 0.136 0.000 3.232 64 V HA 0.908 5.029 4.120 0.002 0.000 0.303 64 V C 0.614 176.822 176.094 0.190 0.000 1.311 64 V CA 1.227 63.614 62.300 0.145 0.000 1.061 64 V CB 1.709 33.615 31.823 0.138 0.000 1.085 64 V HN 2.417 nan 8.190 nan 0.000 0.447 65 G N 1.747 110.630 108.800 0.139 0.000 2.757 65 G HA2 0.146 4.108 3.960 0.002 0.000 0.638 65 G HA3 0.146 4.108 3.960 0.002 0.000 0.638 65 G C -1.310 173.648 174.900 0.096 0.000 1.344 65 G CA 0.490 45.588 45.100 -0.003 0.000 0.855 65 G HN 2.434 nan 8.290 nan 0.000 0.537 66 Y N -3.876 116.305 120.300 -0.199 0.000 2.705 66 Y HA 0.744 5.296 4.550 0.002 0.000 0.332 66 Y C -0.426 175.420 175.900 -0.091 0.000 1.221 66 Y CA -1.410 56.652 58.100 -0.063 0.000 1.059 66 Y CB 0.924 39.358 38.460 -0.043 0.000 1.298 66 Y HN 0.880 nan 8.280 nan 0.000 0.459 67 V N 3.388 123.371 119.914 0.114 0.000 2.398 67 V HA 0.531 4.652 4.120 0.002 0.000 0.286 67 V C -0.159 176.031 176.094 0.159 0.000 1.026 67 V CA -0.746 61.584 62.300 0.051 0.000 0.868 67 V CB 1.149 33.034 31.823 0.103 0.000 0.982 67 V HN 0.793 nan 8.190 nan 0.000 0.443 68 R N 3.559 124.094 120.500 0.057 0.000 2.474 68 R HA 0.376 4.718 4.340 0.002 0.000 0.295 68 R C -1.184 175.156 176.300 0.068 0.000 0.980 68 R CA -0.453 55.721 56.100 0.123 0.000 0.934 68 R CB 1.780 32.136 30.300 0.094 0.000 1.101 68 R HN 0.832 nan 8.270 nan 0.000 0.469 69 D N 3.378 123.821 120.400 0.071 0.000 2.308 69 D HA 0.226 4.867 4.640 0.002 0.000 0.242 69 D C -0.721 175.602 176.300 0.040 0.000 1.059 69 D CA -0.454 53.576 54.000 0.051 0.000 0.830 69 D CB 0.948 41.779 40.800 0.052 0.000 1.161 69 D HN 0.642 nan 8.370 nan 0.000 0.494 70 R N 3.028 123.546 120.500 0.030 0.000 2.653 70 R HA 0.516 4.858 4.340 0.002 0.000 0.269 70 R C 0.818 177.131 176.300 0.021 0.000 1.603 70 R CA -0.504 55.611 56.100 0.024 0.000 1.671 70 R CB 0.541 30.852 30.300 0.018 0.000 1.300 70 R HN 0.547 nan 8.270 nan 0.000 0.668 71 G N 1.607 110.421 108.800 0.024 0.000 2.559 71 G HA2 -0.454 3.507 3.960 0.002 0.000 0.282 71 G HA3 -0.454 3.507 3.960 0.002 0.000 0.282 71 G C 0.833 175.747 174.900 0.024 0.000 1.177 71 G CA 0.433 45.547 45.100 0.022 0.000 0.960 71 G HN 0.719 nan 8.290 nan 0.000 0.540 72 S N -0.236 115.476 115.700 0.020 0.000 2.603 72 S HA 0.528 4.999 4.470 0.002 0.000 0.220 72 S C 0.654 175.267 174.600 0.021 0.000 0.967 72 S CA 1.111 59.324 58.200 0.022 0.000 0.920 72 S CB 0.358 63.569 63.200 0.018 0.000 0.773 72 S HN 1.340 nan 8.310 nan 0.000 0.529 73 V N 0.759 120.684 119.914 0.019 0.000 2.914 73 V HA 0.707 4.828 4.120 0.002 0.000 0.314 73 V C -0.283 175.823 176.094 0.020 0.000 1.084 73 V CA -0.591 61.719 62.300 0.017 0.000 0.963 73 V CB 2.146 33.975 31.823 0.009 0.000 1.025 73 V HN 0.326 nan 8.190 nan 0.000 0.432 74 S N 1.302 117.015 115.700 0.021 0.000 2.627 74 S HA 0.738 5.209 4.470 0.002 0.000 0.283 74 S C -1.747 172.861 174.600 0.014 0.000 1.127 74 S CA -0.794 57.420 58.200 0.023 0.000 0.863 74 S CB 2.130 65.351 63.200 0.035 0.000 1.121 74 S HN 0.887 nan 8.310 nan 0.000 0.479 75 D N 0.393 120.790 120.400 -0.005 0.000 2.934 75 D HA 0.339 4.980 4.640 0.002 0.000 0.230 75 D C -1.631 174.622 176.300 -0.078 0.000 1.204 75 D CA -0.466 53.512 54.000 -0.037 0.000 0.873 75 D CB 1.104 41.853 40.800 -0.085 0.000 1.645 75 D HN 0.442 nan 8.370 nan 0.000 0.502 76 Y N 2.340 122.543 120.300 -0.162 0.000 2.335 76 Y HA 0.565 5.116 4.550 0.002 0.000 0.331 76 Y C -1.078 174.639 175.900 -0.306 0.000 1.094 76 Y CA -0.148 57.822 58.100 -0.216 0.000 1.253 76 Y CB 0.452 38.809 38.460 -0.172 0.000 1.203 76 Y HN 0.343 nan 8.280 nan 0.000 0.508 77 I N 7.692 127.508 120.570 -1.256 0.000 2.533 77 I HA 0.288 4.459 4.170 0.002 0.000 0.290 77 I C -1.637 173.888 176.117 -0.986 0.000 1.056 77 I CA -1.091 59.611 61.300 -0.996 0.000 1.057 77 I CB 2.030 39.504 38.000 -0.876 0.000 1.240 77 I HN 0.508 nan 8.210 nan 0.000 0.423 78 L N 5.281 126.213 121.223 -0.485 0.000 2.415 78 L HA 0.473 4.815 4.340 0.002 0.000 0.268 78 L C -0.069 176.809 176.870 0.013 0.000 0.984 78 L CA 0.607 55.342 54.840 -0.176 0.000 0.853 78 L CB 1.663 43.745 42.059 0.039 0.000 1.215 78 L HN 0.559 nan 8.230 nan 0.000 0.419 79 S N 1.628 117.349 115.700 0.036 0.000 2.589 79 S HA 0.246 4.717 4.470 0.002 0.000 0.235 79 S C 0.080 174.747 174.600 0.112 0.000 1.051 79 S CA -0.272 57.980 58.200 0.087 0.000 0.978 79 S CB 0.228 63.478 63.200 0.083 0.000 0.929 79 S HN 0.673 nan 8.310 nan 0.000 0.523 80 E N 1.928 122.195 120.200 0.112 0.000 2.493 80 E HA 0.055 4.407 4.350 0.002 0.000 0.255 80 E C 0.652 177.330 176.600 0.130 0.000 0.999 80 E CA -0.045 56.424 56.400 0.115 0.000 0.934 80 E CB 0.355 30.120 29.700 0.109 0.000 0.940 80 E HN 0.338 nan 8.360 nan 0.000 0.473 81 I N 3.507 124.153 120.570 0.127 0.000 2.118 81 I HA -0.365 3.807 4.170 0.002 0.000 0.241 81 I C 2.518 178.730 176.117 0.159 0.000 1.070 81 I CA 1.465 62.851 61.300 0.142 0.000 1.327 81 I CB -0.392 37.684 38.000 0.126 0.000 1.034 81 I HN 0.554 nan 8.210 nan 0.000 0.405 82 K N 1.004 121.482 120.400 0.129 0.000 2.002 82 K HA -0.162 4.160 4.320 0.002 0.000 0.209 82 K C -0.466 176.238 176.600 0.175 0.000 1.048 82 K CA 1.704 58.068 56.287 0.127 0.000 0.930 82 K CB -0.829 31.722 32.500 0.086 0.000 0.714 82 K HN 0.160 nan 8.250 nan 0.000 0.438 83 P HA -0.148 nan 4.420 nan 0.000 0.217 83 P C 1.231 178.682 177.300 0.251 0.000 1.150 83 P CA 0.806 64.025 63.100 0.198 0.000 0.832 83 P CB 0.046 31.844 31.700 0.164 0.000 0.787 84 L N -1.014 120.346 121.223 0.229 0.000 2.017 84 L HA -0.186 4.155 4.340 0.002 0.000 0.208 84 L C 2.436 179.453 176.870 0.246 0.000 1.073 84 L CA 1.955 56.946 54.840 0.252 0.000 0.745 84 L CB -1.448 40.740 42.059 0.216 0.000 0.894 84 L HN 0.074 nan 8.230 nan 0.000 0.432 85 H N -0.604 118.552 119.070 0.143 0.000 2.321 85 H HA -0.199 4.359 4.556 0.002 0.000 0.300 85 H C 2.077 177.468 175.328 0.104 0.000 1.087 85 H CA 2.008 58.118 56.048 0.102 0.000 1.319 85 H CB -0.047 29.765 29.762 0.084 0.000 1.379 85 H HN 0.481 nan 8.280 nan 0.000 0.501 86 N N 0.130 119.013 118.700 0.305 0.000 2.069 86 N HA -0.198 4.543 4.740 0.002 0.000 0.191 86 N C 1.990 177.649 175.510 0.248 0.000 1.031 86 N CA 1.623 54.825 53.050 0.254 0.000 0.852 86 N CB -0.690 37.942 38.487 0.242 0.000 1.018 86 N HN 0.271 nan 8.380 nan 0.000 0.423 87 F N 0.806 120.848 119.950 0.153 0.000 2.084 87 F HA 0.063 4.592 4.527 0.003 0.000 0.296 87 F C 1.920 177.678 175.800 -0.070 0.000 1.111 87 F CA 1.196 59.258 58.000 0.102 0.000 1.224 87 F CB -0.514 38.472 39.000 -0.023 0.000 0.991 87 F HN 0.063 nan 8.300 nan 0.000 0.471 88 L N -0.368 120.677 121.223 -0.297 0.000 2.191 88 L HA -0.209 4.132 4.340 0.002 0.000 0.212 88 L C 2.270 178.915 176.870 -0.374 0.000 1.103 88 L CA 1.571 56.142 54.840 -0.447 0.000 0.769 88 L CB -1.058 40.871 42.059 -0.216 0.000 0.908 88 L HN 0.197 nan 8.230 nan 0.000 0.438 89 T N -0.803 113.574 114.554 -0.294 0.000 2.746 89 T HA -0.226 4.125 4.350 0.002 0.000 0.267 89 T C 1.854 176.430 174.700 -0.206 0.000 1.039 89 T CA 1.349 63.300 62.100 -0.249 0.000 1.142 89 T CB -0.100 68.661 68.868 -0.178 0.000 0.866 89 T HN 0.442 nan 8.240 nan 0.000 0.444 90 Q N -0.209 119.489 119.800 -0.169 0.000 2.269 90 Q HA 0.163 4.504 4.340 0.002 0.000 0.201 90 Q C 2.170 178.057 176.000 -0.188 0.000 0.946 90 Q CA 0.528 56.271 55.803 -0.100 0.000 0.877 90 Q CB -0.111 28.692 28.738 0.108 0.000 0.963 90 Q HN 0.315 nan 8.270 nan 0.000 0.472 91 L N 1.191 122.173 121.223 -0.402 0.000 2.162 91 L HA -0.153 4.188 4.340 0.002 0.000 0.205 91 L C 2.323 179.011 176.870 -0.302 0.000 1.086 91 L CA 1.632 56.240 54.840 -0.386 0.000 0.778 91 L CB -0.311 41.270 42.059 -0.797 0.000 0.928 91 L HN 0.134 nan 8.230 nan 0.000 0.446 92 Q N 0.163 119.762 119.800 -0.335 0.000 2.217 92 Q HA -0.164 4.177 4.340 0.002 0.000 0.209 92 Q C -0.752 175.060 176.000 -0.314 0.000 0.988 92 Q CA 2.218 57.858 55.803 -0.271 0.000 0.878 92 Q CB -2.488 26.109 28.738 -0.235 0.000 0.909 92 Q HN 0.310 nan 8.270 nan 0.000 0.424 93 P HA -0.083 nan 4.420 nan 0.000 0.222 93 P C 0.166 177.102 177.300 -0.608 0.000 1.147 93 P CA 1.029 63.751 63.100 -0.629 0.000 0.790 93 P CB -0.086 31.066 31.700 -0.913 0.000 0.780 94 F N -2.033 117.863 119.950 -0.090 0.000 2.749 94 F HA 0.183 4.712 4.527 0.002 0.000 0.300 94 F C 1.157 176.913 175.800 -0.073 0.000 1.103 94 F CA -0.434 57.521 58.000 -0.075 0.000 1.342 94 F CB -0.902 38.050 39.000 -0.080 0.000 1.098 94 F HN -0.221 nan 8.300 nan 0.000 0.586 95 L N 0.802 122.033 121.223 0.014 0.000 2.417 95 L HA 0.173 4.515 4.340 0.002 0.000 0.268 95 L C 1.191 178.056 176.870 -0.008 0.000 1.158 95 L CA 0.135 54.977 54.840 0.002 0.000 0.819 95 L CB 1.026 43.068 42.059 -0.028 0.000 1.112 95 L HN 0.057 nan 8.230 nan 0.000 0.458 96 K N 1.910 122.307 120.400 -0.004 0.000 2.424 96 K HA 0.242 4.563 4.320 0.002 0.000 0.198 96 K C 1.382 177.971 176.600 -0.018 0.000 1.190 96 K CA 0.184 56.464 56.287 -0.011 0.000 0.935 96 K CB 0.560 33.056 32.500 -0.006 0.000 1.087 96 K HN 0.503 nan 8.250 nan 0.000 0.524 97 L N 0.359 121.573 121.223 -0.016 0.000 2.470 97 L HA 0.127 4.469 4.340 0.002 0.000 0.219 97 L C 1.019 177.882 176.870 -0.012 0.000 1.071 97 L CA 0.721 55.551 54.840 -0.017 0.000 0.850 97 L CB 0.284 42.331 42.059 -0.021 0.000 1.040 97 L HN -0.037 nan 8.230 nan 0.000 0.475 98 K N -0.472 119.925 120.400 -0.005 0.000 2.537 98 K HA 0.096 4.417 4.320 0.002 0.000 0.206 98 K C 1.266 177.859 176.600 -0.010 0.000 1.041 98 K CA -0.141 56.148 56.287 0.004 0.000 1.090 98 K CB 0.786 33.306 32.500 0.034 0.000 0.833 98 K HN 0.090 nan 8.250 nan 0.000 0.493 99 Q N 1.732 121.513 119.800 -0.031 0.000 2.084 99 Q HA -0.150 4.192 4.340 0.002 0.000 0.202 99 Q C 1.321 177.284 176.000 -0.061 0.000 0.978 99 Q CA 1.614 57.383 55.803 -0.057 0.000 0.844 99 Q CB 0.248 28.946 28.738 -0.068 0.000 0.898 99 Q HN 0.187 nan 8.270 nan 0.000 0.426 100 K N -0.153 120.217 120.400 -0.050 0.000 2.057 100 K HA -0.200 4.121 4.320 0.002 0.000 0.207 100 K C 2.173 178.745 176.600 -0.047 0.000 1.049 100 K CA 1.681 57.935 56.287 -0.055 0.000 0.931 100 K CB 0.030 32.503 32.500 -0.046 0.000 0.714 100 K HN 0.186 nan 8.250 nan 0.000 0.440 101 Q N 0.213 119.999 119.800 -0.024 0.000 2.084 101 Q HA -0.115 4.226 4.340 0.002 0.000 0.202 101 Q C 2.038 178.036 176.000 -0.004 0.000 0.978 101 Q CA 1.747 57.549 55.803 -0.003 0.000 0.844 101 Q CB -0.247 28.503 28.738 0.021 0.000 0.898 101 Q HN 0.350 nan 8.270 nan 0.000 0.426 102 A N 0.831 123.640 122.820 -0.018 0.000 1.902 102 A HA -0.244 4.077 4.320 0.002 0.000 0.217 102 A C 1.722 179.262 177.584 -0.074 0.000 1.181 102 A CA 1.828 53.841 52.037 -0.040 0.000 0.623 102 A CB -0.762 18.189 19.000 -0.082 0.000 0.818 102 A HN 0.480 nan 8.150 nan 0.000 0.443 103 N N -0.323 118.321 118.700 -0.092 0.000 2.188 103 N HA -0.050 4.691 4.740 0.002 0.000 0.184 103 N C 1.594 177.033 175.510 -0.117 0.000 1.018 103 N CA 1.139 54.119 53.050 -0.115 0.000 0.858 103 N CB -0.245 38.169 38.487 -0.122 0.000 0.989 103 N HN 0.429 nan 8.380 nan 0.000 0.426 104 L N 0.251 121.415 121.223 -0.099 0.000 2.093 104 L HA -0.097 4.245 4.340 0.002 0.000 0.208 104 L C 2.128 178.987 176.870 -0.018 0.000 1.085 104 L CA 0.612 55.389 54.840 -0.104 0.000 0.755 104 L CB -0.259 41.763 42.059 -0.061 0.000 0.904 104 L HN 0.067 nan 8.230 nan 0.000 0.435 105 V N 0.104 120.026 119.914 0.013 0.000 2.343 105 V HA -0.277 3.844 4.120 0.002 0.000 0.247 105 V C 2.378 178.512 176.094 0.066 0.000 1.051 105 V CA 1.553 63.891 62.300 0.063 0.000 1.036 105 V CB -0.277 31.587 31.823 0.069 0.000 0.654 105 V HN 0.337 nan 8.190 nan 0.000 0.451 106 L N -0.216 121.006 121.223 -0.002 0.000 2.046 106 L HA -0.233 4.108 4.340 0.002 0.000 0.208 106 L C 2.568 179.487 176.870 0.082 0.000 1.077 106 L CA 2.024 56.861 54.840 -0.005 0.000 0.747 106 L CB -0.600 41.371 42.059 -0.146 0.000 0.896 106 L HN 0.314 nan 8.230 nan 0.000 0.432 107 K N 0.736 121.131 120.400 -0.007 0.000 2.057 107 K HA -0.169 4.152 4.320 0.002 0.000 0.207 107 K C 2.070 178.761 176.600 0.152 0.000 1.049 107 K CA 1.279 57.536 56.287 -0.051 0.000 0.931 107 K CB -0.048 32.239 32.500 -0.354 0.000 0.714 107 K HN 0.194 nan 8.250 nan 0.000 0.440 108 I N 0.870 121.583 120.570 0.237 0.000 2.142 108 I HA -0.298 3.874 4.170 0.002 0.000 0.240 108 I C 2.241 178.515 176.117 0.261 0.000 1.078 108 I CA 1.209 62.732 61.300 0.372 0.000 1.343 108 I CB -0.212 37.958 38.000 0.283 0.000 1.046 108 I HN 0.188 nan 8.210 nan 0.000 0.405 109 I N 0.677 121.378 120.570 0.219 0.000 2.151 109 I HA -0.335 3.837 4.170 0.002 0.000 0.243 109 I C 2.350 178.570 176.117 0.172 0.000 1.080 109 I CA 1.702 63.125 61.300 0.206 0.000 1.339 109 I CB -0.406 37.758 38.000 0.274 0.000 1.039 109 I HN 0.262 nan 8.210 nan 0.000 0.409 110 E N -0.013 120.297 120.200 0.182 0.000 2.265 110 E HA -0.222 4.129 4.350 0.002 0.000 0.196 110 E C 1.904 178.588 176.600 0.140 0.000 0.996 110 E CA 0.732 57.205 56.400 0.123 0.000 0.832 110 E CB 0.087 29.863 29.700 0.127 0.000 0.756 110 E HN 0.447 nan 8.360 nan 0.000 0.491 111 Q N -0.333 119.589 119.800 0.203 0.000 2.356 111 Q HA 0.102 4.444 4.340 0.002 0.000 0.205 111 Q C 2.071 178.165 176.000 0.157 0.000 0.901 111 Q CA 0.051 55.977 55.803 0.205 0.000 0.938 111 Q CB 0.405 29.338 28.738 0.325 0.000 1.081 111 Q HN 0.363 nan 8.270 nan 0.000 0.517 112 L N 1.817 123.134 121.223 0.155 0.000 1.978 112 L HA -0.224 4.117 4.340 0.002 0.000 0.218 112 L C -0.363 176.591 176.870 0.140 0.000 1.075 112 L CA 1.966 56.898 54.840 0.153 0.000 0.767 112 L CB -1.961 40.185 42.059 0.145 0.000 0.890 112 L HN 0.177 nan 8.230 nan 0.000 0.434 113 P HA -0.214 nan 4.420 nan 0.000 0.215 113 P C 1.781 179.139 177.300 0.097 0.000 1.157 113 P CA 2.055 65.209 63.100 0.090 0.000 0.874 113 P CB -0.039 31.700 31.700 0.065 0.000 0.790 114 S N -0.286 115.473 115.700 0.099 0.000 2.383 114 S HA -0.070 4.402 4.470 0.002 0.000 0.227 114 S C 2.098 176.771 174.600 0.121 0.000 1.026 114 S CA 1.159 59.417 58.200 0.097 0.000 0.981 114 S CB -0.988 62.266 63.200 0.090 0.000 0.818 114 S HN 0.149 nan 8.310 nan 0.000 0.472 115 A N 0.583 123.490 122.820 0.145 0.000 2.067 115 A HA 0.101 4.422 4.320 0.002 0.000 0.219 115 A C 1.916 179.704 177.584 0.339 0.000 1.158 115 A CA 1.310 53.469 52.037 0.204 0.000 0.661 115 A CB -0.463 18.649 19.000 0.187 0.000 0.801 115 A HN 0.527 nan 8.150 nan 0.000 0.452 116 K N 0.024 120.578 120.400 0.256 0.000 2.591 116 K HA 0.030 4.352 4.320 0.002 0.000 0.197 116 K C 0.961 177.662 176.600 0.168 0.000 1.026 116 K CA 0.739 57.150 56.287 0.208 0.000 1.127 116 K CB -0.083 32.477 32.500 0.100 0.000 0.871 116 K HN 0.689 nan 8.250 nan 0.000 0.507 117 E N -1.769 118.573 120.200 0.238 0.000 2.629 117 E HA 0.060 4.412 4.350 0.002 0.000 0.197 117 E C -0.307 176.454 176.600 0.269 0.000 0.955 117 E CA -0.156 56.360 56.400 0.193 0.000 1.191 117 E CB 0.436 30.205 29.700 0.114 0.000 1.175 117 E HN -0.006 nan 8.360 nan 0.000 0.501 118 S N 1.755 117.569 115.700 0.190 0.000 2.452 118 S HA 0.169 4.640 4.470 0.002 0.000 0.284 118 S C -2.075 172.513 174.600 -0.019 0.000 1.171 118 S CA -1.821 56.439 58.200 0.100 0.000 1.064 118 S CB 0.889 64.116 63.200 0.045 0.000 0.967 118 S HN -0.170 nan 8.310 nan 0.000 0.484 119 P HA -0.095 nan 4.420 nan 0.000 0.218 119 P C 0.529 177.671 177.300 -0.264 0.000 1.146 119 P CA 1.013 63.797 63.100 -0.526 0.000 0.813 119 P CB 0.145 31.641 31.700 -0.340 0.000 0.778 120 D N -0.899 119.419 120.400 -0.137 0.000 2.149 120 D HA -0.115 4.526 4.640 0.002 0.000 0.201 120 D C 1.837 178.065 176.300 -0.120 0.000 0.972 120 D CA 1.073 55.008 54.000 -0.109 0.000 0.835 120 D CB -0.296 40.464 40.800 -0.067 0.000 0.966 120 D HN 0.237 nan 8.370 nan 0.000 0.476 121 K N -0.188 120.163 120.400 -0.081 0.000 2.116 121 K HA -0.086 4.235 4.320 0.002 0.000 0.203 121 K C 1.958 178.477 176.600 -0.135 0.000 1.052 121 K CA 0.343 56.574 56.287 -0.093 0.000 0.952 121 K CB -0.140 32.353 32.500 -0.012 0.000 0.729 121 K HN -0.034 nan 8.250 nan 0.000 0.446 122 F N 1.316 121.129 119.950 -0.229 0.000 2.186 122 F HA -0.141 4.388 4.527 0.002 0.000 0.299 122 F C 1.683 177.311 175.800 -0.287 0.000 1.090 122 F CA 1.006 58.870 58.000 -0.225 0.000 1.307 122 F CB -0.058 38.756 39.000 -0.311 0.000 1.019 122 F HN -0.000 nan 8.300 nan 0.000 0.489 123 L N 0.231 121.284 121.223 -0.282 0.000 2.056 123 L HA -0.185 4.156 4.340 0.002 0.000 0.207 123 L C 2.349 178.972 176.870 -0.411 0.000 1.078 123 L CA 2.068 56.708 54.840 -0.333 0.000 0.749 123 L CB -0.702 41.233 42.059 -0.206 0.000 0.901 123 L HN 0.306 nan 8.230 nan 0.000 0.433 124 E N -0.470 119.476 120.200 -0.423 0.000 2.031 124 E HA -0.206 4.145 4.350 0.002 0.000 0.193 124 E C 2.142 178.133 176.600 -1.016 0.000 0.994 124 E CA 1.715 57.778 56.400 -0.562 0.000 0.800 124 E CB 0.087 29.500 29.700 -0.479 0.000 0.752 124 E HN 0.304 nan 8.360 nan 0.000 0.447 125 V N 0.780 120.060 119.914 -1.058 0.000 2.380 125 V HA -0.353 3.769 4.120 0.002 0.000 0.251 125 V C 2.543 178.241 176.094 -0.659 0.000 1.063 125 V CA 1.734 63.373 62.300 -1.101 0.000 1.055 125 V CB -0.557 30.897 31.823 -0.615 0.000 0.657 125 V HN 0.560 nan 8.190 nan 0.000 0.455 126 C N 0.626 119.549 119.300 -0.628 0.000 2.419 126 C HA -0.139 4.322 4.460 0.002 0.000 0.281 126 C C 3.079 177.902 174.990 -0.279 0.000 1.336 126 C CA 1.656 60.400 59.018 -0.456 0.000 1.770 126 C CB -1.357 26.069 27.740 -0.522 0.000 1.929 126 C HN 0.807 nan 8.230 nan 0.000 0.509 127 T N -2.672 111.697 114.554 -0.309 0.000 2.995 127 T HA -0.123 4.228 4.350 0.002 0.000 0.269 127 T C 1.433 176.171 174.700 0.064 0.000 1.091 127 T CA 0.921 62.944 62.100 -0.128 0.000 1.128 127 T CB -0.309 68.492 68.868 -0.112 0.000 0.891 127 T HN 0.585 nan 8.240 nan 0.000 0.492 128 W N 1.146 122.396 121.300 -0.083 0.000 2.467 128 W HA 0.262 4.923 4.660 0.002 0.000 0.275 128 W C 2.283 178.768 176.519 -0.056 0.000 1.239 128 W CA -0.970 56.340 57.345 -0.059 0.000 1.266 128 W CB -1.202 28.227 29.460 -0.051 0.000 1.112 128 W HN 0.173 nan 8.180 nan 0.000 0.576 129 V N 0.723 120.706 119.914 0.115 0.000 2.358 129 V HA -0.261 3.860 4.120 0.002 0.000 0.246 129 V C 2.015 178.129 176.094 0.032 0.000 1.047 129 V CA 2.157 64.485 62.300 0.046 0.000 1.035 129 V CB -0.754 31.049 31.823 -0.033 0.000 0.658 129 V HN -0.048 nan 8.190 nan 0.000 0.452 130 D N -0.158 120.251 120.400 0.015 0.000 2.123 130 D HA -0.207 4.435 4.640 0.002 0.000 0.196 130 D C 2.318 178.635 176.300 0.028 0.000 0.992 130 D CA 1.331 55.336 54.000 0.009 0.000 0.833 130 D CB -0.257 40.541 40.800 -0.005 0.000 0.954 130 D HN 0.534 nan 8.370 nan 0.000 0.455 131 Q N -0.073 119.762 119.800 0.057 0.000 2.124 131 Q HA -0.066 4.276 4.340 0.002 0.000 0.202 131 Q C 2.470 178.487 176.000 0.029 0.000 0.977 131 Q CA 0.672 56.502 55.803 0.045 0.000 0.850 131 Q CB 0.014 28.788 28.738 0.060 0.000 0.901 131 Q HN 0.359 nan 8.270 nan 0.000 0.429 132 I N 0.602 121.195 120.570 0.039 0.000 2.179 132 I HA -0.271 3.900 4.170 0.002 0.000 0.242 132 I C 2.425 178.554 176.117 0.019 0.000 1.088 132 I CA 0.954 62.271 61.300 0.028 0.000 1.357 132 I CB -0.394 37.630 38.000 0.042 0.000 1.051 132 I HN 0.162 nan 8.210 nan 0.000 0.409 133 A N 0.744 123.575 122.820 0.018 0.000 1.933 133 A HA -0.171 4.150 4.320 0.002 0.000 0.218 133 A C 2.527 180.114 177.584 0.005 0.000 1.175 133 A CA 1.833 53.875 52.037 0.010 0.000 0.628 133 A CB -0.816 18.187 19.000 0.006 0.000 0.814 133 A HN 0.438 nan 8.150 nan 0.000 0.444 134 A N -0.483 122.341 122.820 0.006 0.000 1.972 134 A HA 0.001 4.322 4.320 0.002 0.000 0.219 134 A C 2.101 179.684 177.584 -0.001 0.000 1.169 134 A CA 1.450 53.488 52.037 0.002 0.000 0.635 134 A CB -0.491 18.511 19.000 0.003 0.000 0.810 134 A HN 0.483 nan 8.150 nan 0.000 0.446 135 L N -0.483 120.740 121.223 0.000 0.000 2.179 135 L HA -0.022 4.320 4.340 0.002 0.000 0.208 135 L C 0.632 177.500 176.870 -0.004 0.000 1.096 135 L CA -0.007 54.831 54.840 -0.004 0.000 0.779 135 L CB -0.465 41.592 42.059 -0.005 0.000 0.922 135 L HN 0.295 nan 8.230 nan 0.000 0.443 136 N N 0.046 118.746 118.700 -0.000 0.000 2.347 136 N HA 0.034 4.776 4.740 0.002 0.000 0.253 136 N C -0.285 175.221 175.510 -0.006 0.000 1.274 136 N CA -0.157 52.892 53.050 -0.002 0.000 0.941 136 N CB 0.311 38.800 38.487 0.002 0.000 1.200 136 N HN -0.087 nan 8.380 nan 0.000 0.514 137 D N -0.271 120.124 120.400 -0.009 0.000 2.845 137 D HA 0.003 4.645 4.640 0.002 0.000 0.235 137 D C -0.136 176.159 176.300 -0.009 0.000 1.158 137 D CA 0.154 54.147 54.000 -0.011 0.000 0.990 137 D CB -0.556 40.234 40.800 -0.016 0.000 1.094 137 D HN 0.182 nan 8.370 nan 0.000 0.486 138 S N 0.615 116.311 115.700 -0.006 0.000 2.516 138 S HA 0.086 4.558 4.470 0.002 0.000 0.282 138 S C 1.065 175.661 174.600 -0.005 0.000 1.286 138 S CA 0.117 58.314 58.200 -0.005 0.000 1.066 138 S CB 0.576 63.774 63.200 -0.002 0.000 0.884 138 S HN 0.235 nan 8.310 nan 0.000 0.491 139 K N 1.871 122.268 120.400 -0.005 0.000 2.529 139 K HA 0.093 4.415 4.320 0.002 0.000 0.215 139 K C 0.716 177.314 176.600 -0.003 0.000 1.286 139 K CA 0.353 56.637 56.287 -0.005 0.000 0.997 139 K CB 0.803 33.299 32.500 -0.006 0.000 1.063 139 K HN 0.705 nan 8.250 nan 0.000 0.590 140 T N -1.530 113.022 114.554 -0.002 0.000 3.288 140 T HA 0.261 4.612 4.350 0.002 0.000 0.293 140 T C 0.107 174.808 174.700 0.002 0.000 1.008 140 T CA -0.551 61.549 62.100 0.000 0.000 0.929 140 T CB 0.172 69.041 68.868 0.000 0.000 1.152 140 T HN -0.078 nan 8.240 nan 0.000 0.517 141 R N 1.251 121.752 120.500 0.001 0.000 2.623 141 R HA 0.317 4.659 4.340 0.002 0.000 0.271 141 R C 0.775 177.077 176.300 0.004 0.000 1.043 141 R CA 0.298 56.399 56.100 0.002 0.000 1.083 141 R CB 0.503 30.802 30.300 -0.000 0.000 0.974 141 R HN 0.261 nan 8.270 nan 0.000 0.436 142 K N 0.660 121.064 120.400 0.007 0.000 2.494 142 K HA 0.119 4.441 4.320 0.002 0.000 0.201 142 K C -0.262 176.346 176.600 0.012 0.000 1.338 142 K CA 0.264 56.558 56.287 0.011 0.000 0.935 142 K CB 0.863 33.373 32.500 0.016 0.000 1.514 142 K HN 0.483 nan 8.250 nan 0.000 0.490 143 T N 2.614 117.178 114.554 0.017 0.000 2.728 143 T HA 0.202 4.553 4.350 0.002 0.000 0.296 143 T C 0.043 174.733 174.700 -0.015 0.000 0.940 143 T CA -0.300 61.811 62.100 0.017 0.000 1.013 143 T CB 1.239 70.139 68.868 0.055 0.000 0.912 143 T HN 0.306 nan 8.240 nan 0.000 0.484 144 T N -1.049 113.483 114.554 -0.037 0.000 2.883 144 T HA 0.440 4.791 4.350 0.002 0.000 0.284 144 T C 1.726 176.363 174.700 -0.105 0.000 1.041 144 T CA -0.235 61.829 62.100 -0.060 0.000 1.007 144 T CB 1.163 70.006 68.868 -0.042 0.000 1.220 144 T HN 0.335 nan 8.240 nan 0.000 0.552 145 S N -0.122 115.507 115.700 -0.120 0.000 2.419 145 S HA -0.118 4.353 4.470 0.002 0.000 0.233 145 S C 1.521 176.045 174.600 -0.128 0.000 1.016 145 S CA 0.783 58.886 58.200 -0.162 0.000 0.974 145 S CB -0.676 62.423 63.200 -0.167 0.000 0.786 145 S HN 0.684 nan 8.310 nan 0.000 0.492 146 E N 1.674 121.823 120.200 -0.086 0.000 2.106 146 E HA -0.057 4.295 4.350 0.002 0.000 0.192 146 E C 2.232 178.800 176.600 -0.053 0.000 0.984 146 E CA 1.586 57.950 56.400 -0.060 0.000 0.806 146 E CB -1.129 28.548 29.700 -0.039 0.000 0.750 146 E HN 0.694 nan 8.360 nan 0.000 0.458 147 T N 1.174 115.695 114.554 -0.055 0.000 2.708 147 T HA -0.090 4.261 4.350 0.002 0.000 0.266 147 T C 2.174 176.840 174.700 -0.058 0.000 1.037 147 T CA 1.272 63.355 62.100 -0.028 0.000 1.146 147 T CB -0.353 68.511 68.868 -0.007 0.000 0.865 147 T HN -0.021 nan 8.240 nan 0.000 0.435 148 V N 2.460 122.267 119.914 -0.179 0.000 2.490 148 V HA -0.168 3.954 4.120 0.002 0.000 0.250 148 V C 2.648 178.683 176.094 -0.097 0.000 1.061 148 V CA 1.836 63.974 62.300 -0.271 0.000 1.064 148 V CB -0.754 30.876 31.823 -0.321 0.000 0.670 148 V HN 0.519 nan 8.190 nan 0.000 0.461 149 R N 0.823 121.274 120.500 -0.080 0.000 2.210 149 R HA 0.133 4.474 4.340 0.002 0.000 0.203 149 R C 2.081 178.369 176.300 -0.020 0.000 1.010 149 R CA 1.109 57.176 56.100 -0.054 0.000 1.008 149 R CB -0.341 29.919 30.300 -0.067 0.000 0.923 149 R HN 0.361 nan 8.270 nan 0.000 0.469 150 A N 1.509 124.324 122.820 -0.008 0.000 2.019 150 A HA 0.055 4.377 4.320 0.002 0.000 0.219 150 A C 1.130 178.732 177.584 0.031 0.000 1.164 150 A CA 0.976 53.019 52.037 0.011 0.000 0.644 150 A CB -0.174 18.837 19.000 0.020 0.000 0.805 150 A HN 0.154 nan 8.150 nan 0.000 0.449 151 V N 0.000 119.944 119.914 0.050 0.000 2.409 151 V HA 0.000 4.121 4.120 0.002 0.000 0.244 151 V CA 0.000 62.358 62.300 0.096 0.000 1.235 151 V CB 0.000 31.948 31.823 0.208 0.000 1.184 151 V HN 0.000 nan 8.190 nan 0.000 0.556