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 1x1s_1_A DATA FIRST_RESID 11 DATA SEQUENCE LPTYKLVVVG DGGVGKSALT IQFFQKIFVP DYDPTIEDSY LKHTEIDNQW DATA SEQUENCE AILDVLDTXX XXXFSAMREQ YMRTGDGFLI VYSVTDKASF EHVDRFHQLI DATA SEQUENCE LRVKDRESFP MILVANKVDL MHLRKVTRDQ GKEMATKYNI PYIETSAKDP DATA SEQUENCE PLNVDKTFHD LVRVIRQQ 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 11 L HA 0.000 nan 4.340 nan 0.000 0.249 11 L C 0.000 176.820 176.870 -0.083 0.000 1.165 11 L CA 0.000 54.828 54.840 -0.019 0.000 0.813 11 L CB 0.000 42.057 42.059 -0.003 0.000 0.961 12 P HA 0.279 nan 4.420 nan 0.000 0.276 12 P C -0.670 176.384 177.300 -0.409 0.000 1.230 12 P CA -0.005 62.911 63.100 -0.308 0.000 0.776 12 P CB 1.285 32.735 31.700 -0.416 0.000 0.888 13 T N 2.940 117.266 114.554 -0.380 0.000 2.795 13 T HA 0.363 4.714 4.350 0.000 0.000 0.282 13 T C -0.713 173.778 174.700 -0.348 0.000 0.980 13 T CA -0.031 61.911 62.100 -0.263 0.000 1.012 13 T CB 0.170 68.972 68.868 -0.111 0.000 0.936 13 T HN 0.167 nan 8.240 nan 0.000 0.457 14 Y N 2.121 122.456 120.300 0.058 0.000 2.334 14 Y HA 0.402 4.953 4.550 0.002 0.000 0.336 14 Y C 0.643 176.603 175.900 0.101 0.000 0.960 14 Y CA -1.020 57.119 58.100 0.066 0.000 1.164 14 Y CB 1.024 39.523 38.460 0.066 0.000 1.155 14 Y HN 0.369 nan 8.280 nan 0.000 0.478 15 K N 4.881 125.406 120.400 0.207 0.000 2.284 15 K HA 0.448 4.768 4.320 0.000 0.000 0.287 15 K C -1.040 175.653 176.600 0.155 0.000 1.081 15 K CA -0.099 56.300 56.287 0.186 0.000 0.910 15 K CB 0.435 32.965 32.500 0.052 0.000 1.088 15 K HN 0.574 nan 8.250 nan 0.000 0.478 16 L N 3.436 124.779 121.223 0.200 0.000 2.317 16 L HA 0.533 4.874 4.340 0.000 0.000 0.281 16 L C -0.476 176.415 176.870 0.035 0.000 1.024 16 L CA -1.301 53.589 54.840 0.084 0.000 0.810 16 L CB 1.625 43.795 42.059 0.184 0.000 1.240 16 L HN 0.204 nan 8.230 nan 0.000 0.427 17 V N 3.236 123.044 119.914 -0.177 0.000 2.487 17 V HA 0.372 4.492 4.120 0.000 0.000 0.298 17 V C -0.101 175.985 176.094 -0.014 0.000 1.028 17 V CA -0.701 61.525 62.300 -0.123 0.000 0.860 17 V CB 2.134 33.803 31.823 -0.257 0.000 0.991 17 V HN 0.443 nan 8.190 nan 0.000 0.427 18 V N 5.910 125.840 119.914 0.027 0.000 2.333 18 V HA 0.592 4.713 4.120 0.000 0.000 0.274 18 V C 0.102 176.202 176.094 0.009 0.000 1.028 18 V CA -0.425 61.879 62.300 0.007 0.000 0.851 18 V CB 1.284 33.115 31.823 0.014 0.000 1.000 18 V HN 0.766 nan 8.190 nan 0.000 0.456 19 V N 2.027 121.927 119.914 -0.023 0.000 3.113 19 V HA 1.167 5.287 4.120 0.000 0.000 0.316 19 V C 0.137 175.967 176.094 -0.440 0.000 1.125 19 V CA -0.119 62.096 62.300 -0.142 0.000 1.026 19 V CB 1.640 33.463 31.823 0.001 0.000 1.080 19 V HN 1.452 nan 8.190 nan 0.000 0.444 20 G N 0.608 108.878 108.800 -0.883 0.000 2.333 20 G HA2 0.271 4.231 3.960 0.000 0.000 0.330 20 G HA3 0.271 4.231 3.960 0.000 0.000 0.330 20 G C -1.562 173.116 174.900 -0.370 0.000 1.465 20 G CA -0.597 43.942 45.100 -0.935 0.000 0.996 20 G HN 0.964 nan 8.290 nan 0.000 0.655 21 D N -0.154 120.222 120.400 -0.040 0.000 2.390 21 D HA 0.442 5.082 4.640 0.000 0.000 0.236 21 D C 1.418 177.786 176.300 0.113 0.000 1.189 21 D CA 1.311 55.436 54.000 0.209 0.000 0.887 21 D CB 0.487 41.454 40.800 0.278 0.000 1.198 21 D HN 0.833 nan 8.370 nan 0.000 0.444 22 G N -0.566 108.312 108.800 0.130 0.000 2.321 22 G HA2 0.350 4.311 3.960 0.000 0.000 0.237 22 G HA3 0.350 4.311 3.960 0.000 0.000 0.237 22 G C 1.096 176.037 174.900 0.068 0.000 1.282 22 G CA 0.057 45.206 45.100 0.082 0.000 0.886 22 G HN 0.810 nan 8.290 nan 0.000 0.528 23 G N 0.004 108.830 108.800 0.044 0.000 2.179 23 G HA2 -0.243 3.718 3.960 0.000 0.000 0.260 23 G HA3 -0.243 3.718 3.960 0.000 0.000 0.260 23 G C 1.318 176.242 174.900 0.040 0.000 0.977 23 G CA 0.946 46.071 45.100 0.041 0.000 0.641 23 G HN 1.995 nan 8.290 nan 0.000 0.533 24 V N -2.204 117.730 119.914 0.035 0.000 3.041 24 V HA 0.506 4.626 4.120 0.000 0.000 0.260 24 V C 1.928 178.026 176.094 0.007 0.000 1.105 24 V CA 1.832 64.147 62.300 0.024 0.000 1.125 24 V CB -0.207 31.629 31.823 0.021 0.000 0.730 24 V HN 2.292 nan 8.190 nan 0.000 0.479 25 G N 0.046 108.855 108.800 0.016 0.000 2.145 25 G HA2 -0.191 3.770 3.960 0.000 0.000 0.145 25 G HA3 -0.191 3.770 3.960 0.000 0.000 0.145 25 G C 0.503 175.417 174.900 0.023 0.000 1.017 25 G CA 0.240 45.361 45.100 0.035 0.000 0.682 25 G HN 0.468 nan 8.290 nan 0.000 0.504 26 K N 0.505 120.905 120.400 -0.000 0.000 2.044 26 K HA -0.095 4.225 4.320 0.000 0.000 0.210 26 K C 2.608 179.223 176.600 0.026 0.000 1.049 26 K CA 1.857 58.145 56.287 0.001 0.000 0.927 26 K CB -0.256 32.233 32.500 -0.018 0.000 0.713 26 K HN 0.318 nan 8.250 nan 0.000 0.443 27 S N 0.789 116.492 115.700 0.005 0.000 2.355 27 S HA -0.132 4.338 4.470 0.000 0.000 0.222 27 S C 2.190 176.808 174.600 0.029 0.000 1.031 27 S CA 1.192 59.384 58.200 -0.012 0.000 0.993 27 S CB -0.285 62.865 63.200 -0.083 0.000 0.859 27 S HN 0.453 nan 8.310 nan 0.000 0.453 28 A N 1.538 124.400 122.820 0.069 0.000 1.908 28 A HA -0.050 4.270 4.320 0.000 0.000 0.218 28 A C 2.138 179.832 177.584 0.183 0.000 1.181 28 A CA 1.256 53.392 52.037 0.165 0.000 0.627 28 A CB -0.842 18.324 19.000 0.278 0.000 0.818 28 A HN 0.443 nan 8.150 nan 0.000 0.445 29 L N -0.736 120.574 121.223 0.146 0.000 2.042 29 L HA -0.197 4.143 4.340 0.000 0.000 0.210 29 L C 2.841 179.853 176.870 0.236 0.000 1.076 29 L CA 1.906 56.854 54.840 0.180 0.000 0.749 29 L CB -0.891 41.253 42.059 0.142 0.000 0.893 29 L HN 0.384 nan 8.230 nan 0.000 0.432 30 T N -0.018 114.635 114.554 0.165 0.000 2.737 30 T HA -0.113 4.237 4.350 0.000 0.000 0.265 30 T C 1.874 176.541 174.700 -0.055 0.000 1.038 30 T CA 1.348 63.477 62.100 0.049 0.000 1.144 30 T CB -0.218 68.561 68.868 -0.148 0.000 0.866 30 T HN 0.176 nan 8.240 nan 0.000 0.434 31 I N 1.111 121.654 120.570 -0.045 0.000 2.315 31 I HA -0.168 4.003 4.170 0.000 0.000 0.248 31 I C 2.759 178.946 176.117 0.117 0.000 1.117 31 I CA 1.028 62.365 61.300 0.062 0.000 1.404 31 I CB -0.368 37.733 38.000 0.169 0.000 1.071 31 I HN 0.159 nan 8.210 nan 0.000 0.419 32 Q N 1.103 120.986 119.800 0.137 0.000 2.050 32 Q HA -0.248 4.092 4.340 0.000 0.000 0.202 32 Q C 2.128 178.165 176.000 0.063 0.000 0.980 32 Q CA 1.979 57.859 55.803 0.128 0.000 0.840 32 Q CB -0.599 28.233 28.738 0.157 0.000 0.898 32 Q HN 0.517 nan 8.270 nan 0.000 0.424 33 F N -0.787 119.074 119.950 -0.149 0.000 2.095 33 F HA -0.191 4.336 4.527 -0.000 0.000 0.298 33 F C 1.371 176.916 175.800 -0.425 0.000 1.104 33 F CA 1.540 59.299 58.000 -0.402 0.000 1.232 33 F CB -0.121 38.327 39.000 -0.919 0.000 0.987 33 F HN 0.157 nan 8.300 nan 0.000 0.475 34 F N -0.491 119.252 119.950 -0.345 0.000 2.270 34 F HA -0.037 4.490 4.527 0.000 0.000 0.295 34 F C 2.053 177.763 175.800 -0.151 0.000 1.087 34 F CA 0.684 58.499 58.000 -0.310 0.000 1.365 34 F CB -0.206 38.740 39.000 -0.091 0.000 1.056 34 F HN -0.035 nan 8.300 nan 0.000 0.506 35 Q N -0.243 119.617 119.800 0.099 0.000 2.214 35 Q HA 0.122 4.463 4.340 0.000 0.000 0.229 35 Q C 0.240 176.265 176.000 0.041 0.000 0.835 35 Q CA 0.128 55.985 55.803 0.090 0.000 0.953 35 Q CB 0.528 29.353 28.738 0.145 0.000 1.131 35 Q HN 0.305 nan 8.270 nan 0.000 0.501 36 K N 0.641 121.051 120.400 0.016 0.000 3.160 36 K HA -0.193 4.128 4.320 0.000 0.000 0.280 36 K C -0.069 176.564 176.600 0.054 0.000 1.154 36 K CA 0.732 57.027 56.287 0.014 0.000 0.822 36 K CB -2.195 30.295 32.500 -0.017 0.000 1.239 36 K HN 0.348 nan 8.250 nan 0.000 0.489 37 I N -3.256 117.368 120.570 0.090 0.000 2.846 37 I HA 0.714 4.884 4.170 0.000 0.000 0.307 37 I C -0.419 175.822 176.117 0.207 0.000 1.053 37 I CA -1.297 60.073 61.300 0.116 0.000 1.050 37 I CB 1.451 39.495 38.000 0.073 0.000 1.239 37 I HN -0.102 nan 8.210 nan 0.000 0.439 38 F N 4.174 124.148 119.950 0.040 0.000 2.499 38 F HA 0.710 5.237 4.527 0.000 0.000 0.333 38 F C -1.297 174.537 175.800 0.056 0.000 1.138 38 F CA -0.745 57.288 58.000 0.055 0.000 0.945 38 F CB 1.691 40.714 39.000 0.040 0.000 1.181 38 F HN 0.224 nan 8.300 nan 0.000 0.435 39 V N 7.839 127.503 119.914 -0.417 0.000 2.304 39 V HA 0.353 4.473 4.120 0.000 0.000 0.278 39 V C -2.114 173.688 176.094 -0.487 0.000 1.018 39 V CA -1.823 60.279 62.300 -0.330 0.000 0.814 39 V CB 0.828 32.546 31.823 -0.174 0.000 1.021 39 V HN 0.630 nan 8.190 nan 0.000 0.440 40 P HA 0.039 nan 4.420 nan 0.000 0.266 40 P C 0.359 177.575 177.300 -0.140 0.000 1.193 40 P CA 0.358 63.243 63.100 -0.357 0.000 0.770 40 P CB 0.209 31.845 31.700 -0.106 0.000 0.836 41 D N -0.111 120.242 120.400 -0.078 0.000 2.702 41 D HA -0.255 4.385 4.640 0.000 0.000 0.233 41 D C -0.973 175.360 176.300 0.056 0.000 1.164 41 D CA 0.878 54.875 54.000 -0.005 0.000 0.638 41 D CB -1.506 39.301 40.800 0.012 0.000 1.041 41 D HN 0.426 nan 8.370 nan 0.000 0.422 42 Y N 1.295 121.531 120.300 -0.107 0.000 2.369 42 Y HA 0.279 4.829 4.550 0.000 0.000 0.337 42 Y C -0.582 175.292 175.900 -0.044 0.000 0.961 42 Y CA -1.096 56.960 58.100 -0.074 0.000 1.186 42 Y CB 0.625 39.029 38.460 -0.095 0.000 1.139 42 Y HN 0.075 nan 8.280 nan 0.000 0.494 43 D N 8.110 128.395 120.400 -0.192 0.000 2.440 43 D HA 0.263 4.903 4.640 0.000 0.000 0.239 43 D C -2.831 173.252 176.300 -0.362 0.000 1.084 43 D CA -1.830 51.978 54.000 -0.320 0.000 0.843 43 D CB 1.677 42.399 40.800 -0.130 0.000 1.097 43 D HN 0.341 nan 8.370 nan 0.000 0.531 44 P HA -0.065 nan 4.420 nan 0.000 0.263 44 P C 0.911 178.162 177.300 -0.082 0.000 1.162 44 P CA 0.116 63.030 63.100 -0.310 0.000 0.758 44 P CB 0.761 32.323 31.700 -0.230 0.000 0.773 45 T N 2.061 116.628 114.554 0.021 0.000 2.732 45 T HA 0.011 4.362 4.350 0.000 0.000 0.261 45 T C 1.082 175.785 174.700 0.004 0.000 1.040 45 T CA 1.066 63.181 62.100 0.025 0.000 1.145 45 T CB -0.371 68.529 68.868 0.053 0.000 0.866 45 T HN 0.505 nan 8.240 nan 0.000 0.427 46 I N -1.175 119.397 120.570 0.003 0.000 2.693 46 I HA 0.516 4.686 4.170 0.000 0.000 0.303 46 I C -0.397 175.700 176.117 -0.034 0.000 1.025 46 I CA -1.214 60.078 61.300 -0.014 0.000 1.086 46 I CB 1.402 39.395 38.000 -0.012 0.000 1.268 46 I HN -0.179 nan 8.210 nan 0.000 0.440 47 E N 3.085 123.260 120.200 -0.043 0.000 2.585 47 E HA 0.018 4.368 4.350 0.000 0.000 0.252 47 E C -1.199 175.343 176.600 -0.096 0.000 0.981 47 E CA 0.416 56.778 56.400 -0.063 0.000 0.943 47 E CB 0.191 29.852 29.700 -0.065 0.000 0.923 47 E HN 0.574 nan 8.360 nan 0.000 0.486 48 D N 2.074 122.399 120.400 -0.125 0.000 2.344 48 D HA 0.229 4.870 4.640 0.000 0.000 0.239 48 D C -0.649 175.404 176.300 -0.411 0.000 1.064 48 D CA -0.537 53.293 54.000 -0.284 0.000 0.829 48 D CB 1.543 42.137 40.800 -0.344 0.000 1.129 48 D HN 0.003 nan 8.370 nan 0.000 0.506 49 S N 1.068 116.515 115.700 -0.421 0.000 2.610 49 S HA 0.443 4.914 4.470 0.000 0.000 0.273 49 S C -0.965 173.253 174.600 -0.637 0.000 1.274 49 S CA -0.485 57.502 58.200 -0.355 0.000 1.023 49 S CB 0.311 63.409 63.200 -0.170 0.000 0.962 49 S HN 0.353 nan 8.310 nan 0.000 0.523 50 Y N 1.209 121.307 120.300 -0.337 0.000 2.373 50 Y HA 0.624 5.175 4.550 0.001 0.000 0.336 50 Y C -0.591 175.038 175.900 -0.452 0.000 0.979 50 Y CA -0.719 56.974 58.100 -0.678 0.000 1.080 50 Y CB 1.404 38.992 38.460 -1.453 0.000 1.190 50 Y HN 0.409 nan 8.280 nan 0.000 0.446 51 L N 5.213 126.377 121.223 -0.098 0.000 2.439 51 L HA 0.649 4.989 4.340 0.000 0.000 0.270 51 L C -1.253 175.822 176.870 0.342 0.000 0.972 51 L CA -0.495 54.447 54.840 0.171 0.000 0.836 51 L CB 1.535 43.658 42.059 0.108 0.000 1.255 51 L HN 0.707 nan 8.230 nan 0.000 0.404 52 K N 1.857 122.537 120.400 0.467 0.000 2.542 52 K HA 0.505 4.826 4.320 0.000 0.000 0.259 52 K C -1.593 175.215 176.600 0.348 0.000 0.932 52 K CA -0.783 55.754 56.287 0.417 0.000 0.820 52 K CB 1.217 33.951 32.500 0.389 0.000 1.345 52 K HN 0.509 nan 8.250 nan 0.000 0.432 53 H N 0.905 120.114 119.070 0.232 0.000 2.690 53 H HA 0.333 4.889 4.556 0.000 0.000 0.314 53 H C -0.574 174.992 175.328 0.397 0.000 1.069 53 H CA 0.464 56.703 56.048 0.318 0.000 1.436 53 H CB 1.630 31.543 29.762 0.251 0.000 1.462 53 H HN 0.639 nan 8.280 nan 0.000 0.511 54 T N 2.211 117.010 114.554 0.408 0.000 2.900 54 T HA 0.250 4.600 4.350 0.000 0.000 0.303 54 T C -1.009 173.489 174.700 -0.338 0.000 1.142 54 T CA -0.920 61.225 62.100 0.074 0.000 1.007 54 T CB 1.176 70.058 68.868 0.025 0.000 1.156 54 T HN 0.706 nan 8.240 nan 0.000 0.490 55 E N 3.557 123.206 120.200 -0.919 0.000 2.146 55 E HA 0.553 4.903 4.350 0.000 0.000 0.282 55 E C -0.956 175.266 176.600 -0.629 0.000 0.989 55 E CA -0.493 55.231 56.400 -1.127 0.000 0.799 55 E CB 0.536 29.266 29.700 -1.617 0.000 1.088 55 E HN 0.512 nan 8.360 nan 0.000 0.397 56 I N 4.086 124.368 120.570 -0.481 0.000 2.436 56 I HA 0.162 4.332 4.170 0.000 0.000 0.289 56 I C -0.582 175.393 176.117 -0.237 0.000 1.010 56 I CA -0.830 60.227 61.300 -0.405 0.000 1.098 56 I CB 1.820 39.556 38.000 -0.440 0.000 1.266 56 I HN 0.566 nan 8.210 nan 0.000 0.434 57 D N 5.929 126.227 120.400 -0.170 0.000 2.704 57 D HA -0.231 4.409 4.640 0.000 0.000 0.232 57 D C 0.348 176.586 176.300 -0.104 0.000 1.183 57 D CA 0.843 54.780 54.000 -0.105 0.000 0.647 57 D CB -0.900 39.856 40.800 -0.073 0.000 1.013 57 D HN 0.816 nan 8.370 nan 0.000 0.415 58 N N -1.445 117.166 118.700 -0.148 0.000 2.900 58 N HA -0.251 4.489 4.740 0.000 0.000 0.240 58 N C -0.328 175.120 175.510 -0.103 0.000 0.953 58 N CA 1.270 54.246 53.050 -0.123 0.000 0.950 58 N CB -0.906 37.557 38.487 -0.040 0.000 1.102 58 N HN 0.610 nan 8.380 nan 0.000 0.593 59 Q N -0.449 119.275 119.800 -0.126 0.000 2.348 59 Q HA 0.366 4.707 4.340 0.000 0.000 0.265 59 Q C -0.565 175.411 176.000 -0.039 0.000 0.998 59 Q CA -0.564 55.229 55.803 -0.017 0.000 0.831 59 Q CB 0.804 29.558 28.738 0.026 0.000 1.251 59 Q HN 0.171 nan 8.270 nan 0.000 0.456 60 W N 1.733 123.055 121.300 0.038 0.000 2.202 60 W HA 0.510 5.170 4.660 0.000 0.000 0.332 60 W C 0.196 176.748 176.519 0.056 0.000 1.263 60 W CA 0.041 57.414 57.345 0.047 0.000 1.223 60 W CB 0.937 30.434 29.460 0.062 0.000 1.128 60 W HN 0.628 nan 8.180 nan 0.000 0.573 61 A N 3.027 126.037 122.820 0.316 0.000 2.594 61 A HA 0.700 5.020 4.320 0.000 0.000 0.295 61 A C -1.499 176.159 177.584 0.123 0.000 1.071 61 A CA -0.889 51.277 52.037 0.215 0.000 0.685 61 A CB 0.907 20.149 19.000 0.405 0.000 1.285 61 A HN 0.521 nan 8.150 nan 0.000 0.405 62 I N 1.897 122.456 120.570 -0.017 0.000 2.331 62 I HA 0.289 4.460 4.170 0.000 0.000 0.292 62 I C -0.571 175.637 176.117 0.152 0.000 0.998 62 I CA -0.241 61.021 61.300 -0.062 0.000 1.267 62 I CB 1.117 38.990 38.000 -0.211 0.000 1.386 62 I HN 0.438 nan 8.210 nan 0.000 0.476 63 L N 5.870 127.254 121.223 0.267 0.000 2.272 63 L HA 0.357 4.698 4.340 0.000 0.000 0.289 63 L C -0.601 176.528 176.870 0.432 0.000 1.032 63 L CA -0.361 54.717 54.840 0.395 0.000 0.810 63 L CB 1.185 43.520 42.059 0.460 0.000 1.205 63 L HN 0.546 nan 8.230 nan 0.000 0.422 64 D N 3.625 124.242 120.400 0.363 0.000 2.453 64 D HA 0.383 5.023 4.640 0.000 0.000 0.238 64 D C -1.049 175.476 176.300 0.375 0.000 1.088 64 D CA -0.232 53.961 54.000 0.321 0.000 0.854 64 D CB 1.699 42.646 40.800 0.246 0.000 1.076 64 D HN 0.048 nan 8.370 nan 0.000 0.533 65 V N 4.459 124.557 119.914 0.306 0.000 2.495 65 V HA 0.388 4.508 4.120 0.000 0.000 0.298 65 V C -0.285 175.826 176.094 0.029 0.000 1.031 65 V CA -0.926 61.532 62.300 0.263 0.000 0.871 65 V CB 1.706 33.794 31.823 0.441 0.000 0.988 65 V HN 0.479 nan 8.190 nan 0.000 0.432 66 L N 4.297 125.434 121.223 -0.143 0.000 2.265 66 L HA 0.528 4.868 4.340 0.000 0.000 0.289 66 L C -0.136 176.674 176.870 -0.101 0.000 1.033 66 L CA 0.022 54.642 54.840 -0.367 0.000 0.814 66 L CB 1.249 42.765 42.059 -0.905 0.000 1.203 66 L HN 0.688 nan 8.230 nan 0.000 0.423 67 D N 3.376 123.758 120.400 -0.030 0.000 2.468 67 D HA 0.164 4.804 4.640 0.000 0.000 0.218 67 D C 0.343 176.630 176.300 -0.021 0.000 1.155 67 D CA -0.175 53.836 54.000 0.018 0.000 0.924 67 D CB 0.448 41.304 40.800 0.093 0.000 1.029 67 D HN 0.648 nan 8.370 nan 0.000 0.515 75 S N 2.207 117.259 115.700 -1.081 0.000 2.584 75 S HA 0.602 5.072 4.470 0.000 0.000 0.282 75 S C 0.031 174.065 174.600 -0.943 0.000 1.138 75 S CA 0.076 57.843 58.200 -0.721 0.000 0.987 75 S CB 1.117 64.135 63.200 -0.304 0.000 1.137 75 S HN 1.396 nan 8.310 nan 0.000 0.457 76 A N 5.711 128.193 122.820 -0.564 0.000 1.933 76 A HA -0.025 4.295 4.320 0.000 0.000 0.218 76 A C 2.147 179.669 177.584 -0.103 0.000 1.175 76 A CA 1.212 53.121 52.037 -0.214 0.000 0.628 76 A CB -0.453 18.580 19.000 0.054 0.000 0.814 76 A HN 0.749 nan 8.150 nan 0.000 0.444 77 M N -0.641 118.916 119.600 -0.071 0.000 2.059 77 M HA -0.148 4.333 4.480 0.000 0.000 0.259 77 M C 2.264 178.618 176.300 0.090 0.000 1.072 77 M CA 2.056 57.383 55.300 0.046 0.000 1.117 77 M CB -1.100 31.511 32.600 0.018 0.000 1.320 77 M HN 0.626 nan 8.290 nan 0.000 0.408 78 R N 0.067 120.542 120.500 -0.041 0.000 2.115 78 R HA -0.249 4.091 4.340 0.000 0.000 0.239 78 R C 1.957 178.290 176.300 0.054 0.000 1.133 78 R CA 2.413 58.506 56.100 -0.012 0.000 0.935 78 R CB -0.376 29.875 30.300 -0.083 0.000 0.853 78 R HN 0.206 nan 8.270 nan 0.000 0.433 79 E N 0.195 120.371 120.200 -0.040 0.000 2.204 79 E HA -0.209 4.142 4.350 0.000 0.000 0.195 79 E C 1.949 178.581 176.600 0.053 0.000 0.990 79 E CA 1.281 57.686 56.400 0.008 0.000 0.821 79 E CB -0.027 29.659 29.700 -0.023 0.000 0.750 79 E HN 0.442 nan 8.360 nan 0.000 0.477 80 Q N -1.079 118.756 119.800 0.058 0.000 2.084 80 Q HA -0.214 4.127 4.340 0.000 0.000 0.202 80 Q C 1.516 177.528 176.000 0.020 0.000 0.978 80 Q CA 1.472 57.296 55.803 0.035 0.000 0.844 80 Q CB -0.150 28.601 28.738 0.021 0.000 0.898 80 Q HN 0.416 nan 8.270 nan 0.000 0.426 81 Y N -0.348 119.958 120.300 0.009 0.000 2.263 81 Y HA -0.167 4.384 4.550 0.002 0.000 0.292 81 Y C 2.374 178.307 175.900 0.055 0.000 1.130 81 Y CA 1.055 59.164 58.100 0.015 0.000 1.179 81 Y CB -0.020 38.443 38.460 0.004 0.000 0.998 81 Y HN 0.181 nan 8.280 nan 0.000 0.532 82 M N -0.286 119.467 119.600 0.255 0.000 2.108 82 M HA -0.248 4.232 4.480 0.000 0.000 0.261 82 M C 2.035 178.454 176.300 0.199 0.000 1.066 82 M CA 1.748 57.222 55.300 0.291 0.000 1.107 82 M CB -0.987 31.720 32.600 0.179 0.000 1.356 82 M HN 0.257 nan 8.290 nan 0.000 0.406 83 R N -0.520 120.035 120.500 0.091 0.000 2.075 83 R HA -0.056 4.284 4.340 0.000 0.000 0.226 83 R C 2.126 178.437 176.300 0.017 0.000 1.114 83 R CA 1.899 58.016 56.100 0.029 0.000 0.972 83 R CB -0.382 29.925 30.300 0.013 0.000 0.869 83 R HN 0.530 nan 8.270 nan 0.000 0.437 84 T N -2.355 112.199 114.554 -0.000 0.000 3.037 84 T HA 0.129 4.479 4.350 0.000 0.000 0.251 84 T C 1.156 175.863 174.700 0.011 0.000 1.079 84 T CA 0.083 62.168 62.100 -0.025 0.000 1.067 84 T CB 0.175 68.973 68.868 -0.117 0.000 0.948 84 T HN 0.175 nan 8.240 nan 0.000 0.496 85 G N 1.391 110.199 108.800 0.012 0.000 2.287 85 G HA2 0.135 4.095 3.960 0.000 0.000 0.235 85 G HA3 0.135 4.095 3.960 0.000 0.000 0.235 85 G C 0.175 175.175 174.900 0.166 0.000 1.258 85 G CA -0.302 44.772 45.100 -0.043 0.000 0.884 85 G HN 0.240 nan 8.290 nan 0.000 0.518 86 D N 1.038 121.535 120.400 0.161 0.000 2.305 86 D HA 0.131 4.772 4.640 0.000 0.000 0.206 86 D C 1.307 177.747 176.300 0.233 0.000 0.974 86 D CA 1.337 55.499 54.000 0.269 0.000 0.871 86 D CB 0.721 41.653 40.800 0.219 0.000 0.947 86 D HN 0.597 nan 8.370 nan 0.000 0.516 87 G N -0.283 108.577 108.800 0.099 0.000 2.673 87 G HA2 0.476 4.436 3.960 0.000 0.000 0.292 87 G HA3 0.476 4.436 3.960 0.000 0.000 0.292 87 G C -1.816 172.981 174.900 -0.172 0.000 1.450 87 G CA -0.743 44.419 45.100 0.102 0.000 0.837 87 G HN -0.100 nan 8.290 nan 0.000 0.505 88 F N 0.149 120.184 119.950 0.141 0.000 2.529 88 F HA 0.557 5.084 4.527 0.000 0.000 0.320 88 F C 0.239 176.029 175.800 -0.017 0.000 1.118 88 F CA -0.790 57.255 58.000 0.076 0.000 0.915 88 F CB 2.342 41.402 39.000 0.100 0.000 1.161 88 F HN 0.131 nan 8.300 nan 0.000 0.445 89 L N 4.916 126.169 121.223 0.049 0.000 2.260 89 L HA 0.463 4.803 4.340 0.000 0.000 0.289 89 L C -0.475 176.394 176.870 -0.003 0.000 1.057 89 L CA -0.394 54.407 54.840 -0.065 0.000 0.811 89 L CB 0.878 42.779 42.059 -0.263 0.000 1.184 89 L HN 0.529 nan 8.230 nan 0.000 0.429 90 I N 4.591 125.170 120.570 0.016 0.000 2.306 90 I HA 0.250 4.420 4.170 0.000 0.000 0.288 90 I C -0.274 175.839 176.117 -0.007 0.000 1.036 90 I CA -0.511 60.790 61.300 0.001 0.000 1.221 90 I CB 1.360 39.408 38.000 0.079 0.000 1.385 90 I HN 0.233 nan 8.210 nan 0.000 0.472 91 V N 7.336 127.199 119.914 -0.085 0.000 2.435 91 V HA 0.421 4.542 4.120 0.000 0.000 0.290 91 V C -0.474 175.638 176.094 0.031 0.000 1.030 91 V CA -0.658 61.595 62.300 -0.078 0.000 0.881 91 V CB 1.137 32.885 31.823 -0.125 0.000 0.983 91 V HN 0.605 nan 8.190 nan 0.000 0.445 92 Y N 1.693 121.995 120.300 0.003 0.000 2.633 92 Y HA 0.826 5.377 4.550 0.000 0.000 0.339 92 Y C -0.026 175.890 175.900 0.028 0.000 1.045 92 Y CA -1.316 56.814 58.100 0.050 0.000 1.098 92 Y CB 1.767 40.333 38.460 0.176 0.000 1.296 92 Y HN 0.472 nan 8.280 nan 0.000 0.494 93 S N 0.751 116.553 115.700 0.170 0.000 2.462 93 S HA 0.326 4.796 4.470 0.000 0.000 0.294 93 S C 0.813 175.502 174.600 0.149 0.000 1.144 93 S CA -0.269 57.955 58.200 0.040 0.000 1.088 93 S CB 0.973 64.204 63.200 0.052 0.000 1.009 93 S HN 1.226 nan 8.310 nan 0.000 0.484 94 V N 2.975 122.893 119.914 0.007 0.000 2.913 94 V HA -0.000 4.120 4.120 0.000 0.000 0.260 94 V C 1.842 177.951 176.094 0.025 0.000 1.098 94 V CA 2.020 64.353 62.300 0.056 0.000 1.121 94 V CB -1.758 30.051 31.823 -0.024 0.000 0.714 94 V HN 0.988 nan 8.190 nan 0.000 0.487 95 T N -3.258 111.302 114.554 0.010 0.000 3.107 95 T HA 0.131 4.482 4.350 0.000 0.000 0.249 95 T C 0.459 175.167 174.700 0.014 0.000 1.096 95 T CA 0.554 62.646 62.100 -0.014 0.000 1.012 95 T CB -0.196 68.647 68.868 -0.042 0.000 0.977 95 T HN 0.544 nan 8.240 nan 0.000 0.527 96 D N 0.739 121.172 120.400 0.056 0.000 2.389 96 D HA 0.308 4.948 4.640 0.000 0.000 0.256 96 D C 0.760 177.108 176.300 0.080 0.000 1.239 96 D CA -0.600 53.437 54.000 0.062 0.000 0.925 96 D CB 1.695 42.540 40.800 0.075 0.000 1.145 96 D HN 0.071 nan 8.370 nan 0.000 0.542 97 K N 2.387 122.814 120.400 0.044 0.000 2.103 97 K HA -0.111 4.209 4.320 0.000 0.000 0.207 97 K C 1.717 178.331 176.600 0.023 0.000 1.048 97 K CA 1.607 57.927 56.287 0.054 0.000 0.930 97 K CB 0.126 32.645 32.500 0.032 0.000 0.716 97 K HN 0.373 nan 8.250 nan 0.000 0.444 98 A N 0.534 123.315 122.820 -0.066 0.000 1.933 98 A HA -0.181 4.139 4.320 0.000 0.000 0.218 98 A C 2.117 179.442 177.584 -0.430 0.000 1.175 98 A CA 2.112 53.968 52.037 -0.302 0.000 0.628 98 A CB -0.921 17.929 19.000 -0.250 0.000 0.814 98 A HN 0.550 nan 8.150 nan 0.000 0.444 99 S N -1.110 114.538 115.700 -0.086 0.000 2.382 99 S HA -0.193 4.277 4.470 0.000 0.000 0.228 99 S C 1.826 176.511 174.600 0.142 0.000 1.027 99 S CA 1.540 59.793 58.200 0.089 0.000 0.991 99 S CB -0.678 62.636 63.200 0.189 0.000 0.823 99 S HN 0.553 nan 8.310 nan 0.000 0.469 100 F N 2.447 122.319 119.950 -0.129 0.000 2.128 100 F HA 0.144 4.671 4.527 0.000 0.000 0.295 100 F C 2.294 177.972 175.800 -0.203 0.000 1.100 100 F CA 1.552 59.316 58.000 -0.394 0.000 1.260 100 F CB -0.629 38.046 39.000 -0.542 0.000 1.009 100 F HN 0.210 nan 8.300 nan 0.000 0.476 101 E N -0.886 119.196 120.200 -0.197 0.000 2.160 101 E HA -0.251 4.099 4.350 0.000 0.000 0.195 101 E C 1.688 178.272 176.600 -0.026 0.000 0.991 101 E CA 1.693 57.972 56.400 -0.202 0.000 0.810 101 E CB -0.348 29.273 29.700 -0.131 0.000 0.742 101 E HN 0.656 nan 8.360 nan 0.000 0.466 102 H N -0.974 118.111 119.070 0.025 0.000 2.547 102 H HA 0.040 4.597 4.556 0.001 0.000 0.266 102 H C 1.864 177.315 175.328 0.205 0.000 0.988 102 H CA -0.353 55.752 56.048 0.094 0.000 1.147 102 H CB 0.475 30.346 29.762 0.181 0.000 1.365 102 H HN -0.017 nan 8.280 nan 0.000 0.589 103 V N 1.129 121.186 119.914 0.237 0.000 2.380 103 V HA -0.300 3.821 4.120 0.000 0.000 0.251 103 V C 2.152 178.374 176.094 0.215 0.000 1.063 103 V CA 2.208 64.669 62.300 0.269 0.000 1.055 103 V CB -0.319 31.558 31.823 0.091 0.000 0.657 103 V HN 0.509 nan 8.190 nan 0.000 0.455 104 D N -0.009 120.463 120.400 0.121 0.000 2.149 104 D HA -0.203 4.437 4.640 0.000 0.000 0.198 104 D C 2.321 178.639 176.300 0.031 0.000 0.990 104 D CA 1.475 55.535 54.000 0.099 0.000 0.839 104 D CB -0.119 40.746 40.800 0.109 0.000 0.948 104 D HN 0.406 nan 8.370 nan 0.000 0.460 105 R N -1.035 119.439 120.500 -0.044 0.000 2.091 105 R HA -0.127 4.214 4.340 0.000 0.000 0.238 105 R C 2.420 178.552 176.300 -0.280 0.000 1.136 105 R CA 1.382 57.343 56.100 -0.233 0.000 0.959 105 R CB -0.534 29.488 30.300 -0.463 0.000 0.856 105 R HN 0.300 nan 8.270 nan 0.000 0.437 106 F N -0.529 119.406 119.950 -0.025 0.000 2.163 106 F HA -0.151 4.376 4.527 0.000 0.000 0.297 106 F C 2.733 178.458 175.800 -0.125 0.000 1.094 106 F CA 1.279 59.246 58.000 -0.054 0.000 1.290 106 F CB -0.518 38.481 39.000 -0.001 0.000 1.017 106 F HN 0.167 nan 8.300 nan 0.000 0.483 107 H N 0.701 119.729 119.070 -0.071 0.000 2.321 107 H HA -0.197 4.360 4.556 0.001 0.000 0.300 107 H C 2.242 177.435 175.328 -0.226 0.000 1.087 107 H CA 2.141 58.030 56.048 -0.265 0.000 1.319 107 H CB -0.323 29.050 29.762 -0.648 0.000 1.379 107 H HN 0.355 nan 8.280 nan 0.000 0.501 108 Q N 0.071 119.806 119.800 -0.108 0.000 2.050 108 Q HA -0.144 4.196 4.340 0.000 0.000 0.202 108 Q C 2.572 178.463 176.000 -0.183 0.000 0.980 108 Q CA 1.517 57.248 55.803 -0.120 0.000 0.840 108 Q CB -0.069 28.643 28.738 -0.042 0.000 0.898 108 Q HN 0.383 nan 8.270 nan 0.000 0.424 109 L N 0.911 122.027 121.223 -0.179 0.000 2.013 109 L HA -0.212 4.128 4.340 0.000 0.000 0.212 109 L C 2.075 178.798 176.870 -0.245 0.000 1.073 109 L CA 1.775 56.507 54.840 -0.181 0.000 0.753 109 L CB -0.620 41.342 42.059 -0.162 0.000 0.890 109 L HN 0.349 nan 8.230 nan 0.000 0.432 110 I N -1.064 119.297 120.570 -0.348 0.000 2.179 110 I HA -0.338 3.833 4.170 0.000 0.000 0.242 110 I C 2.379 178.210 176.117 -0.477 0.000 1.088 110 I CA 1.370 62.332 61.300 -0.563 0.000 1.357 110 I CB -0.347 37.148 38.000 -0.840 0.000 1.051 110 I HN 0.256 nan 8.210 nan 0.000 0.409 111 L N -0.061 120.917 121.223 -0.408 0.000 2.131 111 L HA -0.185 4.155 4.340 0.000 0.000 0.210 111 L C 2.691 179.440 176.870 -0.201 0.000 1.092 111 L CA 1.246 55.911 54.840 -0.290 0.000 0.759 111 L CB -0.584 41.309 42.059 -0.278 0.000 0.903 111 L HN 0.212 nan 8.230 nan 0.000 0.435 112 R N -0.601 119.787 120.500 -0.187 0.000 2.073 112 R HA -0.075 4.266 4.340 0.000 0.000 0.229 112 R C 2.263 178.488 176.300 -0.126 0.000 1.120 112 R CA 0.942 56.965 56.100 -0.128 0.000 0.967 112 R CB -0.213 30.023 30.300 -0.108 0.000 0.862 112 R HN 0.150 nan 8.270 nan 0.000 0.436 113 V N 1.347 121.165 119.914 -0.161 0.000 2.515 113 V HA -0.176 3.944 4.120 0.000 0.000 0.250 113 V C 1.883 177.885 176.094 -0.154 0.000 1.058 113 V CA 1.516 63.734 62.300 -0.136 0.000 1.064 113 V CB -0.240 31.502 31.823 -0.136 0.000 0.675 113 V HN 0.195 nan 8.190 nan 0.000 0.461 114 K N -0.457 119.804 120.400 -0.232 0.000 2.393 114 K HA 0.055 4.376 4.320 0.000 0.000 0.193 114 K C 0.602 177.131 176.600 -0.118 0.000 1.026 114 K CA 0.349 56.489 56.287 -0.246 0.000 1.064 114 K CB -0.302 31.889 32.500 -0.515 0.000 0.833 114 K HN 0.509 nan 8.250 nan 0.000 0.521 115 D N 1.507 121.848 120.400 -0.099 0.000 2.740 115 D HA -0.207 4.434 4.640 0.000 0.000 0.231 115 D C -0.903 175.386 176.300 -0.018 0.000 1.194 115 D CA 0.807 54.777 54.000 -0.051 0.000 0.673 115 D CB -0.600 40.181 40.800 -0.031 0.000 0.995 115 D HN 0.158 nan 8.370 nan 0.000 0.411 116 R N -0.080 120.409 120.500 -0.018 0.000 2.774 116 R HA 0.286 4.627 4.340 0.000 0.000 0.272 116 R C 0.746 177.062 176.300 0.027 0.000 1.000 116 R CA -0.892 55.231 56.100 0.038 0.000 0.906 116 R CB 1.223 31.599 30.300 0.127 0.000 1.227 116 R HN -0.046 nan 8.270 nan 0.000 0.468 117 E N 0.466 120.695 120.200 0.048 0.000 2.299 117 E HA -0.006 4.344 4.350 0.000 0.000 0.193 117 E C -0.243 176.399 176.600 0.071 0.000 0.998 117 E CA 0.778 57.208 56.400 0.049 0.000 0.851 117 E CB 0.445 30.177 29.700 0.053 0.000 0.795 117 E HN 0.562 nan 8.360 nan 0.000 0.492 118 S N -1.263 114.493 115.700 0.093 0.000 2.564 118 S HA 0.660 5.130 4.470 0.000 0.000 0.274 118 S C -0.918 173.799 174.600 0.196 0.000 1.124 118 S CA -0.930 57.341 58.200 0.118 0.000 0.869 118 S CB 1.976 65.237 63.200 0.101 0.000 1.105 118 S HN 0.051 nan 8.310 nan 0.000 0.472 119 F N 0.865 120.820 119.950 0.007 0.000 2.628 119 F HA 0.581 5.108 4.527 -0.000 0.000 0.309 119 F C -2.833 173.016 175.800 0.083 0.000 1.108 119 F CA -1.742 56.283 58.000 0.041 0.000 0.971 119 F CB 1.939 40.950 39.000 0.018 0.000 1.279 119 F HN 0.456 nan 8.300 nan 0.000 0.441 120 P HA 0.134 nan 4.420 nan 0.000 0.256 120 P C -1.083 176.305 177.300 0.146 0.000 1.173 120 P CA 0.592 63.609 63.100 -0.138 0.000 0.768 120 P CB 0.004 31.527 31.700 -0.295 0.000 0.758 121 M N 1.688 121.363 119.600 0.125 0.000 2.562 121 M HA 0.575 5.055 4.480 0.000 0.000 0.281 121 M C -1.764 174.593 176.300 0.095 0.000 1.195 121 M CA -0.820 54.580 55.300 0.167 0.000 0.888 121 M CB 1.951 34.684 32.600 0.221 0.000 1.731 121 M HN -0.069 nan 8.290 nan 0.000 0.493 122 I N 2.437 123.043 120.570 0.061 0.000 2.545 122 I HA 0.449 4.619 4.170 0.000 0.000 0.292 122 I C -1.357 174.785 176.117 0.042 0.000 1.040 122 I CA -1.056 60.259 61.300 0.025 0.000 1.068 122 I CB 2.451 40.411 38.000 -0.066 0.000 1.251 122 I HN 0.677 nan 8.210 nan 0.000 0.424 123 L N 8.036 129.320 121.223 0.102 0.000 2.278 123 L HA 0.415 4.755 4.340 0.000 0.000 0.287 123 L C -0.658 176.211 176.870 -0.003 0.000 1.072 123 L CA 0.022 54.959 54.840 0.161 0.000 0.819 123 L CB 1.031 43.305 42.059 0.358 0.000 1.176 123 L HN 0.295 nan 8.230 nan 0.000 0.435 124 V N 5.596 125.460 119.914 -0.082 0.000 2.357 124 V HA 0.639 4.759 4.120 0.000 0.000 0.284 124 V C 0.361 176.172 176.094 -0.472 0.000 1.018 124 V CA -0.553 61.579 62.300 -0.280 0.000 0.841 124 V CB 1.152 32.821 31.823 -0.256 0.000 0.991 124 V HN 0.918 nan 8.190 nan 0.000 0.437 125 A N 4.257 126.694 122.820 -0.638 0.000 2.478 125 A HA 0.568 4.888 4.320 0.000 0.000 0.327 125 A C 0.024 177.295 177.584 -0.521 0.000 1.431 125 A CA -0.315 51.190 52.037 -0.887 0.000 1.014 125 A CB -0.233 18.431 19.000 -0.561 0.000 1.143 125 A HN 0.773 nan 8.150 nan 0.000 0.532 126 N N 1.272 119.704 118.700 -0.447 0.000 2.476 126 N HA 0.342 5.082 4.740 0.000 0.000 0.275 126 N C 0.112 175.518 175.510 -0.173 0.000 1.190 126 N CA -0.029 52.872 53.050 -0.249 0.000 0.977 126 N CB 0.373 38.754 38.487 -0.176 0.000 1.200 126 N HN 0.536 nan 8.380 nan 0.000 0.515 127 K N -0.795 119.532 120.400 -0.122 0.000 3.379 127 K HA -0.133 4.187 4.320 0.000 0.000 0.300 127 K C 0.733 177.281 176.600 -0.088 0.000 1.302 127 K CA 0.732 56.968 56.287 -0.087 0.000 0.877 127 K CB -2.365 30.104 32.500 -0.053 0.000 1.343 127 K HN 0.426 nan 8.250 nan 0.000 0.488 128 V N -1.101 118.752 119.914 -0.102 0.000 3.241 128 V HA -0.195 3.925 4.120 0.000 0.000 0.269 128 V C 2.074 178.132 176.094 -0.060 0.000 1.151 128 V CA 1.935 64.188 62.300 -0.080 0.000 1.158 128 V CB -0.390 31.383 31.823 -0.083 0.000 0.764 128 V HN 0.408 nan 8.190 nan 0.000 0.508 129 D N 1.277 121.636 120.400 -0.069 0.000 2.219 129 D HA -0.164 4.476 4.640 0.000 0.000 0.205 129 D C 1.237 177.530 176.300 -0.011 0.000 0.970 129 D CA 0.767 54.736 54.000 -0.051 0.000 0.851 129 D CB -0.214 40.536 40.800 -0.084 0.000 0.943 129 D HN 0.542 nan 8.370 nan 0.000 0.488 130 L N 1.121 122.330 121.223 -0.024 0.000 2.437 130 L HA 0.205 4.545 4.340 0.000 0.000 0.243 130 L C 1.820 178.658 176.870 -0.053 0.000 1.346 130 L CA -0.413 54.414 54.840 -0.023 0.000 1.233 130 L CB 0.072 42.081 42.059 -0.083 0.000 1.436 130 L HN -0.107 nan 8.230 nan 0.000 0.416 131 M N 0.134 119.768 119.600 0.057 0.000 2.229 131 M HA -0.169 4.312 4.480 0.000 0.000 0.264 131 M C 2.277 178.607 176.300 0.049 0.000 1.063 131 M CA 1.389 56.714 55.300 0.042 0.000 1.114 131 M CB -0.370 32.264 32.600 0.057 0.000 1.387 131 M HN 0.640 nan 8.290 nan 0.000 0.420 132 H N -0.330 118.735 119.070 -0.008 0.000 2.524 132 H HA 0.029 4.585 4.556 0.001 0.000 0.282 132 H C 1.451 176.778 175.328 -0.002 0.000 1.016 132 H CA 0.853 56.898 56.048 -0.005 0.000 1.270 132 H CB -0.520 29.241 29.762 -0.002 0.000 1.394 132 H HN 0.401 nan 8.280 nan 0.000 0.568 133 L N 0.553 121.503 121.223 -0.455 0.000 2.640 133 L HA 0.193 4.533 4.340 0.000 0.000 0.230 133 L C 1.083 177.863 176.870 -0.150 0.000 1.123 133 L CA -0.246 54.395 54.840 -0.332 0.000 0.900 133 L CB 0.212 42.023 42.059 -0.413 0.000 1.146 133 L HN -0.002 nan 8.230 nan 0.000 0.484 134 R N 0.859 121.296 120.500 -0.105 0.000 2.370 134 R HA 0.003 4.344 4.340 0.000 0.000 0.309 134 R C 0.672 176.942 176.300 -0.050 0.000 1.059 134 R CA 0.195 56.256 56.100 -0.064 0.000 0.981 134 R CB 0.622 30.894 30.300 -0.046 0.000 0.972 134 R HN -0.138 nan 8.270 nan 0.000 0.437 135 K N 2.397 122.769 120.400 -0.046 0.000 2.380 135 K HA 0.211 4.532 4.320 0.000 0.000 0.198 135 K C -0.771 175.785 176.600 -0.073 0.000 1.070 135 K CA 0.268 56.529 56.287 -0.043 0.000 1.040 135 K CB 1.129 33.613 32.500 -0.027 0.000 0.903 135 K HN 0.335 nan 8.250 nan 0.000 0.549 136 V N 2.340 122.193 119.914 -0.103 0.000 2.378 136 V HA 0.274 4.394 4.120 0.000 0.000 0.288 136 V C 0.052 176.050 176.094 -0.159 0.000 1.016 136 V CA -1.065 61.097 62.300 -0.230 0.000 0.840 136 V CB 1.146 32.715 31.823 -0.424 0.000 0.994 136 V HN 0.302 nan 8.190 nan 0.000 0.431 137 T N 1.843 116.305 114.554 -0.154 0.000 2.813 137 T HA 0.214 4.564 4.350 0.000 0.000 0.297 137 T C 1.212 175.866 174.700 -0.077 0.000 1.036 137 T CA -0.103 61.943 62.100 -0.089 0.000 1.044 137 T CB 1.051 69.875 68.868 -0.074 0.000 0.993 137 T HN 0.628 nan 8.240 nan 0.000 0.535 138 R N 0.354 120.837 120.500 -0.029 0.000 2.091 138 R HA -0.144 4.196 4.340 0.000 0.000 0.238 138 R C 1.619 177.830 176.300 -0.149 0.000 1.136 138 R CA 2.087 58.180 56.100 -0.012 0.000 0.959 138 R CB -0.483 29.830 30.300 0.021 0.000 0.856 138 R HN 0.738 nan 8.270 nan 0.000 0.437 139 D N 0.044 120.374 120.400 -0.116 0.000 2.149 139 D HA -0.128 4.512 4.640 0.000 0.000 0.201 139 D C 1.935 178.158 176.300 -0.128 0.000 0.972 139 D CA 1.015 54.939 54.000 -0.127 0.000 0.835 139 D CB -0.086 40.667 40.800 -0.078 0.000 0.966 139 D HN 0.414 nan 8.370 nan 0.000 0.476 140 Q N 0.084 119.820 119.800 -0.107 0.000 2.096 140 Q HA -0.094 4.246 4.340 0.000 0.000 0.204 140 Q C 2.244 178.253 176.000 0.015 0.000 0.982 140 Q CA 1.445 57.221 55.803 -0.046 0.000 0.850 140 Q CB -0.277 28.382 28.738 -0.131 0.000 0.901 140 Q HN 0.263 nan 8.270 nan 0.000 0.422 141 G N 1.099 109.820 108.800 -0.132 0.000 2.421 141 G HA2 -0.256 3.704 3.960 0.000 0.000 0.216 141 G HA3 -0.256 3.704 3.960 0.000 0.000 0.216 141 G C 1.311 175.985 174.900 -0.376 0.000 1.171 141 G CA 0.719 45.814 45.100 -0.008 0.000 0.775 141 G HN 0.185 nan 8.290 nan 0.000 0.543 142 K N 0.194 120.155 120.400 -0.733 0.000 2.097 142 K HA -0.074 4.246 4.320 0.000 0.000 0.206 142 K C 2.417 178.887 176.600 -0.217 0.000 1.049 142 K CA 1.313 57.252 56.287 -0.580 0.000 0.933 142 K CB -0.113 32.117 32.500 -0.451 0.000 0.717 142 K HN 0.534 nan 8.250 nan 0.000 0.442 143 E N 0.981 121.093 120.200 -0.147 0.000 2.106 143 E HA -0.244 4.106 4.350 0.000 0.000 0.192 143 E C 2.040 178.580 176.600 -0.101 0.000 0.984 143 E CA 1.096 57.440 56.400 -0.094 0.000 0.806 143 E CB -0.044 29.616 29.700 -0.067 0.000 0.750 143 E HN 0.265 nan 8.360 nan 0.000 0.458 144 M N 0.494 120.067 119.600 -0.045 0.000 2.099 144 M HA -0.075 4.405 4.480 0.000 0.000 0.262 144 M C 2.281 178.525 176.300 -0.094 0.000 1.067 144 M CA 1.867 57.100 55.300 -0.112 0.000 1.124 144 M CB -0.103 32.504 32.600 0.011 0.000 1.353 144 M HN 0.195 nan 8.290 nan 0.000 0.410 145 A N -0.185 122.682 122.820 0.078 0.000 1.902 145 A HA -0.151 4.169 4.320 0.000 0.000 0.217 145 A C 2.114 179.734 177.584 0.059 0.000 1.181 145 A CA 2.327 54.460 52.037 0.161 0.000 0.623 145 A CB -1.395 17.749 19.000 0.240 0.000 0.818 145 A HN 0.600 nan 8.150 nan 0.000 0.443 146 T N -0.392 114.150 114.554 -0.020 0.000 2.684 146 T HA -0.177 4.173 4.350 0.000 0.000 0.267 146 T C 1.980 176.629 174.700 -0.085 0.000 1.036 146 T CA 1.822 63.899 62.100 -0.039 0.000 1.148 146 T CB -0.226 68.607 68.868 -0.058 0.000 0.863 146 T HN 0.647 nan 8.240 nan 0.000 0.436 147 K N -0.089 120.193 120.400 -0.198 0.000 2.113 147 K HA -0.170 4.150 4.320 0.000 0.000 0.208 147 K C 1.525 177.937 176.600 -0.313 0.000 1.047 147 K CA 1.599 57.694 56.287 -0.320 0.000 0.928 147 K CB -0.195 31.994 32.500 -0.519 0.000 0.716 147 K HN 0.392 nan 8.250 nan 0.000 0.446 148 Y N 0.024 120.264 120.300 -0.099 0.000 2.482 148 Y HA 0.142 4.693 4.550 0.001 0.000 0.270 148 Y C 0.366 176.271 175.900 0.008 0.000 1.152 148 Y CA 0.055 58.084 58.100 -0.118 0.000 1.292 148 Y CB -0.287 38.022 38.460 -0.252 0.000 1.070 148 Y HN 0.207 nan 8.280 nan 0.000 0.528 149 N N 0.878 119.653 118.700 0.125 0.000 2.738 149 N HA -0.204 4.536 4.740 0.000 0.000 0.249 149 N C -0.843 174.745 175.510 0.131 0.000 1.047 149 N CA 0.863 53.975 53.050 0.104 0.000 0.707 149 N CB -1.402 37.137 38.487 0.087 0.000 0.937 149 N HN 0.581 nan 8.380 nan 0.000 0.545 150 I N -3.920 116.743 120.570 0.155 0.000 2.934 150 I HA 0.800 4.970 4.170 0.000 0.000 0.306 150 I C -2.327 173.875 176.117 0.141 0.000 1.110 150 I CA -2.524 58.866 61.300 0.150 0.000 1.019 150 I CB 2.149 40.265 38.000 0.193 0.000 1.227 150 I HN -0.222 nan 8.210 nan 0.000 0.434 151 P HA 0.128 nan 4.420 nan 0.000 0.270 151 P C -1.743 175.660 177.300 0.171 0.000 1.223 151 P CA 0.308 63.474 63.100 0.111 0.000 0.785 151 P CB 0.175 31.903 31.700 0.048 0.000 0.923 152 Y N 2.324 122.647 120.300 0.037 0.000 2.425 152 Y HA 0.737 5.287 4.550 0.000 0.000 0.344 152 Y C -1.110 174.792 175.900 0.003 0.000 0.969 152 Y CA -0.950 57.177 58.100 0.045 0.000 1.052 152 Y CB 1.141 39.641 38.460 0.066 0.000 1.215 152 Y HN 0.292 nan 8.280 nan 0.000 0.451 153 I N 4.846 125.007 120.570 -0.681 0.000 2.775 153 I HA 0.325 4.495 4.170 0.000 0.000 0.295 153 I C -1.597 174.104 176.117 -0.693 0.000 1.287 153 I CA -0.554 60.420 61.300 -0.544 0.000 1.029 153 I CB 2.123 39.955 38.000 -0.281 0.000 1.282 153 I HN 0.716 nan 8.210 nan 0.000 0.426 154 E N 4.361 124.276 120.200 -0.475 0.000 2.191 154 E HA 0.525 4.875 4.350 0.000 0.000 0.278 154 E C -1.018 175.438 176.600 -0.241 0.000 0.972 154 E CA -0.576 55.611 56.400 -0.355 0.000 0.804 154 E CB 1.987 31.564 29.700 -0.206 0.000 1.110 154 E HN 0.611 nan 8.360 nan 0.000 0.394 155 T N -1.100 113.319 114.554 -0.226 0.000 2.901 155 T HA 0.575 4.925 4.350 0.000 0.000 0.293 155 T C -0.553 174.060 174.700 -0.145 0.000 1.084 155 T CA -0.938 61.060 62.100 -0.169 0.000 1.008 155 T CB 1.829 70.598 68.868 -0.165 0.000 1.170 155 T HN 0.234 nan 8.240 nan 0.000 0.509 156 S N -0.441 115.184 115.700 -0.125 0.000 2.672 156 S HA 0.618 5.088 4.470 0.000 0.000 0.291 156 S C 0.872 175.388 174.600 -0.141 0.000 1.145 156 S CA -0.208 57.909 58.200 -0.139 0.000 1.013 156 S CB 1.016 64.127 63.200 -0.149 0.000 1.017 156 S HN 1.172 nan 8.310 nan 0.000 0.487 157 A N 4.140 126.878 122.820 -0.136 0.000 2.119 157 A HA 0.228 4.549 4.320 0.000 0.000 0.216 157 A C 1.030 178.393 177.584 -0.368 0.000 1.152 157 A CA 0.473 52.461 52.037 -0.083 0.000 0.708 157 A CB -0.235 18.836 19.000 0.117 0.000 0.805 157 A HN 0.729 nan 8.150 nan 0.000 0.460 158 K N 1.431 121.366 120.400 -0.775 0.000 2.326 158 K HA 0.110 4.430 4.320 0.000 0.000 0.275 158 K C -1.112 175.187 176.600 -0.502 0.000 1.018 158 K CA -0.484 55.049 56.287 -1.257 0.000 0.962 158 K CB 0.327 32.246 32.500 -0.968 0.000 0.953 158 K HN 0.171 nan 8.250 nan 0.000 0.475 159 D N 4.869 125.078 120.400 -0.319 0.000 2.424 159 D HA 0.112 4.753 4.640 0.000 0.000 0.244 159 D C -2.121 174.117 176.300 -0.103 0.000 1.134 159 D CA -0.890 53.043 54.000 -0.111 0.000 0.881 159 D CB 0.817 41.616 40.800 -0.003 0.000 1.191 159 D HN 0.392 nan 8.370 nan 0.000 0.445 160 P HA 0.257 nan 4.420 nan 0.000 0.281 160 P C -2.480 174.770 177.300 -0.083 0.000 1.252 160 P CA -1.221 61.843 63.100 -0.060 0.000 0.778 160 P CB 0.220 31.895 31.700 -0.042 0.000 0.895 161 P HA 0.143 nan 4.420 nan 0.000 0.274 161 P C -1.094 176.163 177.300 -0.071 0.000 1.231 161 P CA -0.277 62.773 63.100 -0.082 0.000 0.790 161 P CB 0.681 32.355 31.700 -0.043 0.000 0.951 162 L N 2.649 123.824 121.223 -0.081 0.000 2.325 162 L HA 0.374 4.714 4.340 0.000 0.000 0.281 162 L C 0.354 177.175 176.870 -0.081 0.000 1.004 162 L CA 0.022 54.816 54.840 -0.077 0.000 0.823 162 L CB -0.049 41.959 42.059 -0.085 0.000 1.236 162 L HN 0.505 nan 8.230 nan 0.000 0.415 163 N N 2.000 120.655 118.700 -0.076 0.000 2.753 163 N HA -0.227 4.513 4.740 0.000 0.000 0.251 163 N C 0.807 176.266 175.510 -0.085 0.000 1.097 163 N CA 0.686 53.682 53.050 -0.090 0.000 0.786 163 N CB -0.918 37.500 38.487 -0.115 0.000 1.137 163 N HN 0.449 nan 8.380 nan 0.000 0.566 164 V N 0.185 120.075 119.914 -0.041 0.000 2.283 164 V HA -0.196 3.924 4.120 0.000 0.000 0.243 164 V C 1.959 178.087 176.094 0.057 0.000 1.039 164 V CA 2.056 64.375 62.300 0.032 0.000 1.016 164 V CB -0.245 31.629 31.823 0.085 0.000 0.650 164 V HN 0.337 nan 8.190 nan 0.000 0.449 165 D N 0.065 120.471 120.400 0.009 0.000 2.117 165 D HA -0.203 4.438 4.640 0.000 0.000 0.197 165 D C 2.130 178.212 176.300 -0.364 0.000 0.987 165 D CA 1.482 55.393 54.000 -0.148 0.000 0.829 165 D CB -0.164 40.489 40.800 -0.244 0.000 0.961 165 D HN 0.407 nan 8.370 nan 0.000 0.460 166 K N 0.543 120.819 120.400 -0.208 0.000 2.063 166 K HA -0.137 4.183 4.320 0.000 0.000 0.208 166 K C 2.016 178.532 176.600 -0.140 0.000 1.048 166 K CA 1.436 57.638 56.287 -0.143 0.000 0.928 166 K CB -0.025 32.417 32.500 -0.096 0.000 0.713 166 K HN -0.031 nan 8.250 nan 0.000 0.442 167 T N 0.731 115.178 114.554 -0.178 0.000 2.607 167 T HA -0.162 4.189 4.350 0.000 0.000 0.267 167 T C 1.575 176.071 174.700 -0.340 0.000 1.049 167 T CA 1.936 63.876 62.100 -0.266 0.000 1.162 167 T CB -0.434 68.232 68.868 -0.336 0.000 0.863 167 T HN 0.186 nan 8.240 nan 0.000 0.424 168 F N 0.811 120.494 119.950 -0.445 0.000 2.134 168 F HA -0.071 4.456 4.527 0.000 0.000 0.299 168 F C 2.496 178.166 175.800 -0.217 0.000 1.097 168 F CA 1.325 59.011 58.000 -0.525 0.000 1.264 168 F CB -0.577 37.624 39.000 -1.332 0.000 1.001 168 F HN 0.407 nan 8.300 nan 0.000 0.479 169 H N -1.082 117.927 119.070 -0.101 0.000 2.357 169 H HA -0.150 4.406 4.556 0.001 0.000 0.301 169 H C 1.620 176.877 175.328 -0.119 0.000 1.082 169 H CA 0.865 56.866 56.048 -0.079 0.000 1.342 169 H CB -0.088 29.653 29.762 -0.036 0.000 1.389 169 H HN 0.138 nan 8.280 nan 0.000 0.511 170 D N 0.759 121.160 120.400 0.003 0.000 2.149 170 D HA -0.131 4.509 4.640 0.000 0.000 0.198 170 D C 2.161 178.404 176.300 -0.095 0.000 0.990 170 D CA 0.462 54.428 54.000 -0.057 0.000 0.839 170 D CB -0.267 40.489 40.800 -0.073 0.000 0.948 170 D HN 0.171 nan 8.370 nan 0.000 0.460 171 L N 0.423 121.569 121.223 -0.128 0.000 2.046 171 L HA -0.134 4.207 4.340 0.000 0.000 0.208 171 L C 2.178 178.945 176.870 -0.171 0.000 1.077 171 L CA 1.326 56.082 54.840 -0.140 0.000 0.747 171 L CB -0.545 41.412 42.059 -0.169 0.000 0.896 171 L HN -0.099 nan 8.230 nan 0.000 0.432 172 V N -0.049 119.738 119.914 -0.213 0.000 2.392 172 V HA -0.297 3.823 4.120 0.000 0.000 0.249 172 V C 2.723 178.619 176.094 -0.329 0.000 1.059 172 V CA 2.061 64.117 62.300 -0.406 0.000 1.051 172 V CB -0.720 30.834 31.823 -0.447 0.000 0.658 172 V HN 0.463 nan 8.190 nan 0.000 0.455 173 R N -0.531 119.853 120.500 -0.193 0.000 2.096 173 R HA -0.108 4.232 4.340 0.000 0.000 0.235 173 R C 2.249 178.481 176.300 -0.113 0.000 1.127 173 R CA 1.328 57.349 56.100 -0.132 0.000 0.968 173 R CB -0.549 29.702 30.300 -0.082 0.000 0.861 173 R HN 0.404 nan 8.270 nan 0.000 0.440 174 V N 1.461 121.309 119.914 -0.110 0.000 2.295 174 V HA -0.249 3.871 4.120 0.000 0.000 0.246 174 V C 2.237 178.264 176.094 -0.112 0.000 1.049 174 V CA 1.775 64.020 62.300 -0.091 0.000 1.024 174 V CB -0.373 31.405 31.823 -0.074 0.000 0.648 174 V HN 0.259 nan 8.190 nan 0.000 0.447 175 I N -0.460 120.020 120.570 -0.151 0.000 2.179 175 I HA -0.266 3.905 4.170 0.000 0.000 0.242 175 I C 2.724 178.792 176.117 -0.081 0.000 1.088 175 I CA 1.702 62.919 61.300 -0.138 0.000 1.357 175 I CB -0.437 37.470 38.000 -0.155 0.000 1.051 175 I HN 0.186 nan 8.210 nan 0.000 0.409 176 R N 0.361 120.801 120.500 -0.099 0.000 2.115 176 R HA -0.148 4.192 4.340 0.000 0.000 0.230 176 R C 1.808 178.094 176.300 -0.024 0.000 1.111 176 R CA 1.097 57.178 56.100 -0.031 0.000 0.976 176 R CB -0.163 30.107 30.300 -0.050 0.000 0.870 176 R HN 0.493 nan 8.270 nan 0.000 0.445 177 Q N 0.449 120.223 119.800 -0.044 0.000 2.280 177 Q HA 0.006 4.346 4.340 0.000 0.000 0.201 177 Q C 0.175 176.158 176.000 -0.029 0.000 0.890 177 Q CA -0.129 55.656 55.803 -0.030 0.000 0.947 177 Q CB 0.621 29.340 28.738 -0.032 0.000 1.081 177 Q HN 0.392 nan 8.270 nan 0.000 0.502 178 Q N 0.000 119.776 119.800 -0.040 0.000 2.315 178 Q HA 0.000 4.340 4.340 0.000 0.000 0.214 178 Q CA 0.000 55.778 55.803 -0.041 0.000 1.022 178 Q CB 0.000 28.691 28.738 -0.078 0.000 1.108 178 Q HN 0.000 nan 8.270 nan 0.000 0.481