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 1d7a_1_D DATA FIRST_RESID 7 DATA SEQUENCE GARVAIVXGS KSDWATXQFA AEIFEILNVP HHVEVVSAHR TPDKLFSFAE DATA SEQUENCE SAEENGYQVI IAGAGGAAHL PGXIAAKTLV PVLGVPVQSA ALSGVDSLYS DATA SEQUENCE IVQXPRGIPV GTLAIGKAGA ANAALLAAQI LATHDKELHQ RLNDWRKAQT DATA SEQUENCE DEVLENPDPR G 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 7 G HA2 0.000 nan 3.960 nan 0.000 0.244 7 G HA3 0.000 3.959 3.960 -0.002 0.000 0.244 7 G C 0.000 174.892 174.900 -0.014 0.000 0.946 7 G CA 0.000 45.080 45.100 -0.033 0.000 0.502 8 A N 2.285 125.111 122.820 0.010 0.000 2.484 8 A HA 0.514 4.833 4.320 -0.002 0.000 0.268 8 A C 1.233 178.900 177.584 0.138 0.000 1.114 8 A CA 0.021 52.104 52.037 0.077 0.000 0.780 8 A CB 0.188 19.289 19.000 0.168 0.000 1.061 8 A HN 0.732 nan 8.150 nan 0.000 0.505 9 R N 1.703 122.258 120.500 0.092 0.000 2.312 9 R HA 0.199 4.538 4.340 -0.002 0.000 0.205 9 R C -0.076 176.322 176.300 0.164 0.000 0.904 9 R CA 0.284 56.456 56.100 0.119 0.000 1.052 9 R CB 0.570 30.890 30.300 0.035 0.000 1.014 9 R HN 0.490 nan 8.270 nan 0.000 0.503 10 V N 0.441 120.404 119.914 0.082 0.000 2.638 10 V HA 0.723 4.842 4.120 -0.002 0.000 0.306 10 V C -1.498 174.534 176.094 -0.104 0.000 1.052 10 V CA -0.799 61.483 62.300 -0.030 0.000 0.885 10 V CB 1.748 33.470 31.823 -0.168 0.000 0.999 10 V HN 0.111 nan 8.190 nan 0.000 0.424 11 A N 7.321 129.983 122.820 -0.262 0.000 2.318 11 A HA 0.852 5.170 4.320 -0.002 0.000 0.324 11 A C -0.699 176.875 177.584 -0.016 0.000 1.170 11 A CA -0.602 51.273 52.037 -0.269 0.000 0.810 11 A CB 0.841 19.469 19.000 -0.620 0.000 1.198 11 A HN 0.834 nan 8.150 nan 0.000 0.484 12 I N 4.083 124.677 120.570 0.040 0.000 2.359 12 I HA 0.384 4.553 4.170 -0.002 0.000 0.284 12 I C 0.065 176.169 176.117 -0.021 0.000 1.018 12 I CA -0.624 60.718 61.300 0.070 0.000 1.173 12 I CB 1.269 39.370 38.000 0.169 0.000 1.326 12 I HN 0.565 nan 8.210 nan 0.000 0.462 16 S N -0.220 115.486 115.700 0.011 0.000 2.588 16 S HA 0.404 4.872 4.470 -0.002 0.000 0.275 16 S C 0.632 175.253 174.600 0.036 0.000 1.130 16 S CA -0.349 57.861 58.200 0.017 0.000 0.855 16 S CB 2.061 65.276 63.200 0.025 0.000 1.116 16 S HN 0.456 nan 8.310 nan 0.000 0.472 17 K N 0.149 120.564 120.400 0.025 0.000 2.362 17 K HA -0.040 4.279 4.320 -0.002 0.000 0.200 17 K C 1.509 178.174 176.600 0.108 0.000 1.046 17 K CA 1.514 57.825 56.287 0.040 0.000 0.952 17 K CB -0.327 32.169 32.500 -0.006 0.000 0.753 17 K HN 0.495 nan 8.250 nan 0.000 0.466 18 S N 0.702 116.451 115.700 0.081 0.000 2.522 18 S HA -0.041 4.428 4.470 -0.002 0.000 0.227 18 S C 1.069 175.727 174.600 0.097 0.000 0.986 18 S CA 0.529 58.780 58.200 0.085 0.000 0.929 18 S CB 0.029 63.259 63.200 0.050 0.000 0.769 18 S HN 0.203 nan 8.310 nan 0.000 0.529 19 D N 0.444 120.911 120.400 0.111 0.000 2.348 19 D HA 0.022 4.660 4.640 -0.002 0.000 0.211 19 D C 1.217 177.605 176.300 0.147 0.000 0.998 19 D CA 0.106 54.166 54.000 0.100 0.000 0.873 19 D CB -0.313 40.535 40.800 0.081 0.000 0.925 19 D HN 0.584 nan 8.370 nan 0.000 0.524 20 W N 1.953 123.248 121.300 -0.008 0.000 2.350 20 W HA -0.218 4.442 4.660 -0.001 0.000 0.289 20 W C 1.790 178.307 176.519 -0.003 0.000 1.215 20 W CA 1.367 58.702 57.345 -0.016 0.000 1.236 20 W CB 0.170 29.613 29.460 -0.029 0.000 1.130 20 W HN -0.038 nan 8.180 nan 0.000 0.541 21 A N 0.503 123.294 122.820 -0.048 0.000 2.024 21 A HA -0.102 4.217 4.320 -0.002 0.000 0.220 21 A C 1.231 178.784 177.584 -0.052 0.000 1.164 21 A CA 1.770 53.746 52.037 -0.102 0.000 0.643 21 A CB -0.851 18.158 19.000 0.015 0.000 0.806 21 A HN 0.193 nan 8.150 nan 0.000 0.451 25 F N 2.014 121.715 119.950 -0.416 0.000 2.456 25 F HA 0.285 4.810 4.527 -0.002 0.000 0.298 25 F C 2.410 178.033 175.800 -0.295 0.000 1.104 25 F CA 1.175 59.005 58.000 -0.282 0.000 1.435 25 F CB 0.188 39.057 39.000 -0.218 0.000 1.078 25 F HN 0.382 nan 8.300 nan 0.000 0.546 26 A N 0.070 122.779 122.820 -0.184 0.000 1.872 26 A HA 0.050 4.369 4.320 -0.002 0.000 0.214 26 A C 2.396 179.706 177.584 -0.456 0.000 1.187 26 A CA 1.344 53.195 52.037 -0.311 0.000 0.614 26 A CB -1.141 17.738 19.000 -0.203 0.000 0.826 26 A HN 0.253 nan 8.150 nan 0.000 0.442 27 A N -0.193 122.460 122.820 -0.278 0.000 1.933 27 A HA -0.173 4.146 4.320 -0.002 0.000 0.218 27 A C 2.005 179.486 177.584 -0.172 0.000 1.175 27 A CA 1.744 53.658 52.037 -0.205 0.000 0.628 27 A CB -0.534 18.528 19.000 0.103 0.000 0.814 27 A HN 0.676 nan 8.150 nan 0.000 0.444 28 E N -0.236 119.846 120.200 -0.197 0.000 2.153 28 E HA -0.179 4.170 4.350 -0.002 0.000 0.194 28 E C 1.688 178.211 176.600 -0.130 0.000 0.988 28 E CA 1.178 57.500 56.400 -0.131 0.000 0.811 28 E CB -0.118 29.486 29.700 -0.161 0.000 0.746 28 E HN 0.502 nan 8.360 nan 0.000 0.466 29 I N 0.418 120.825 120.570 -0.271 0.000 2.252 29 I HA -0.216 3.953 4.170 -0.002 0.000 0.245 29 I C 2.078 178.029 176.117 -0.277 0.000 1.102 29 I CA 1.238 62.315 61.300 -0.373 0.000 1.385 29 I CB -1.099 36.552 38.000 -0.581 0.000 1.064 29 I HN 0.209 nan 8.210 nan 0.000 0.414 30 F N 1.306 121.141 119.950 -0.192 0.000 2.234 30 F HA -0.163 4.363 4.527 -0.002 0.000 0.299 30 F C 2.507 178.304 175.800 -0.005 0.000 1.087 30 F CA 0.574 58.495 58.000 -0.133 0.000 1.340 30 F CB -0.159 38.669 39.000 -0.287 0.000 1.031 30 F HN 0.135 nan 8.300 nan 0.000 0.500 31 E N 0.818 121.132 120.200 0.191 0.000 2.051 31 E HA -0.205 4.143 4.350 -0.002 0.000 0.192 31 E C 2.157 178.824 176.600 0.112 0.000 0.991 31 E CA 1.403 57.906 56.400 0.172 0.000 0.799 31 E CB -0.176 29.602 29.700 0.131 0.000 0.748 31 E HN 0.441 nan 8.360 nan 0.000 0.449 32 I N 0.748 121.357 120.570 0.066 0.000 2.252 32 I HA -0.235 3.933 4.170 -0.002 0.000 0.245 32 I C 2.006 178.157 176.117 0.057 0.000 1.102 32 I CA 0.977 62.316 61.300 0.066 0.000 1.385 32 I CB -0.080 37.959 38.000 0.064 0.000 1.064 32 I HN 0.098 nan 8.210 nan 0.000 0.414 33 L N 0.438 121.674 121.223 0.020 0.000 2.591 33 L HA 0.062 4.401 4.340 -0.002 0.000 0.228 33 L C 0.473 177.393 176.870 0.084 0.000 1.133 33 L CA 0.006 54.865 54.840 0.030 0.000 0.880 33 L CB -0.549 41.503 42.059 -0.012 0.000 1.033 33 L HN 0.397 nan 8.230 nan 0.000 0.450 34 N N 0.829 119.594 118.700 0.108 0.000 2.708 34 N HA -0.179 4.560 4.740 -0.002 0.000 0.255 34 N C -1.164 174.406 175.510 0.099 0.000 1.046 34 N CA 0.268 53.381 53.050 0.105 0.000 0.715 34 N CB -1.163 37.370 38.487 0.078 0.000 0.895 34 N HN 0.021 nan 8.380 nan 0.000 0.545 35 V N 1.958 121.952 119.914 0.134 0.000 2.409 35 V HA 0.492 4.610 4.120 -0.002 0.000 0.291 35 V C -1.889 174.229 176.094 0.039 0.000 1.020 35 V CA -1.464 60.859 62.300 0.039 0.000 0.848 35 V CB 1.854 33.651 31.823 -0.043 0.000 0.990 35 V HN 0.203 nan 8.190 nan 0.000 0.430 36 P HA 0.229 nan 4.420 nan 0.000 0.267 36 P C -0.815 176.453 177.300 -0.053 0.000 1.205 36 P CA 0.347 63.427 63.100 -0.033 0.000 0.765 36 P CB 0.221 31.903 31.700 -0.029 0.000 0.828 37 H N 0.565 119.592 119.070 -0.073 0.000 3.016 37 H HA 0.474 5.029 4.556 -0.002 0.000 0.362 37 H C -1.511 173.880 175.328 0.104 0.000 1.233 37 H CA -0.867 55.142 56.048 -0.065 0.000 1.124 37 H CB 1.250 30.901 29.762 -0.185 0.000 1.850 37 H HN 0.430 nan 8.280 nan 0.000 0.549 38 H N 1.064 120.186 119.070 0.087 0.000 2.457 38 H HA 0.570 5.125 4.556 -0.002 0.000 0.335 38 H C -1.374 174.017 175.328 0.105 0.000 1.115 38 H CA -0.512 55.580 56.048 0.073 0.000 1.219 38 H CB 1.339 31.194 29.762 0.156 0.000 1.471 38 H HN 0.447 nan 8.280 nan 0.000 0.491 39 V N 5.184 124.879 119.914 -0.365 0.000 2.540 39 V HA 0.393 4.512 4.120 -0.002 0.000 0.302 39 V C -0.319 175.455 176.094 -0.533 0.000 1.035 39 V CA -0.691 61.438 62.300 -0.285 0.000 0.873 39 V CB 1.415 33.178 31.823 -0.100 0.000 0.992 39 V HN 0.911 nan 8.190 nan 0.000 0.428 40 E N 2.828 122.788 120.200 -0.401 0.000 2.392 40 E HA 0.606 4.955 4.350 -0.002 0.000 0.279 40 E C -1.997 174.463 176.600 -0.233 0.000 0.964 40 E CA -0.622 55.576 56.400 -0.338 0.000 0.777 40 E CB 2.639 32.136 29.700 -0.339 0.000 1.249 40 E HN 0.385 nan 8.360 nan 0.000 0.449 41 V N 3.253 123.059 119.914 -0.181 0.000 2.348 41 V HA 0.361 4.480 4.120 -0.002 0.000 0.270 41 V C -0.589 175.425 176.094 -0.134 0.000 1.037 41 V CA -0.492 61.728 62.300 -0.132 0.000 0.872 41 V CB 1.124 32.889 31.823 -0.098 0.000 1.002 41 V HN 0.433 nan 8.190 nan 0.000 0.464 42 V N 4.364 124.186 119.914 -0.153 0.000 2.443 42 V HA 0.416 4.535 4.120 -0.002 0.000 0.293 42 V C 0.097 176.135 176.094 -0.093 0.000 1.021 42 V CA -0.311 61.903 62.300 -0.144 0.000 0.848 42 V CB 1.998 33.663 31.823 -0.263 0.000 0.998 42 V HN 0.823 nan 8.190 nan 0.000 0.424 43 S N 3.824 119.487 115.700 -0.062 0.000 2.442 43 S HA 0.604 5.073 4.470 -0.002 0.000 0.297 43 S C 1.181 175.730 174.600 -0.084 0.000 1.131 43 S CA 0.140 58.303 58.200 -0.061 0.000 1.092 43 S CB 1.679 64.862 63.200 -0.029 0.000 0.998 43 S HN 0.963 nan 8.310 nan 0.000 0.478 44 A N 3.987 126.700 122.820 -0.178 0.000 1.969 44 A HA 0.024 4.342 4.320 -0.002 0.000 0.218 44 A C 1.449 178.874 177.584 -0.266 0.000 1.169 44 A CA 1.452 53.338 52.037 -0.250 0.000 0.635 44 A CB -0.736 18.035 19.000 -0.382 0.000 0.810 44 A HN 1.014 nan 8.150 nan 0.000 0.445 45 H N -1.986 117.087 119.070 0.005 0.000 2.557 45 H HA 0.208 4.763 4.556 -0.002 0.000 0.281 45 H C 2.227 177.547 175.328 -0.014 0.000 0.990 45 H CA 0.507 56.551 56.048 -0.007 0.000 1.278 45 H CB 0.261 30.004 29.762 -0.031 0.000 1.451 45 H HN 0.323 nan 8.280 nan 0.000 0.516 46 R N 0.464 121.011 120.500 0.079 0.000 2.140 46 R HA 0.043 4.382 4.340 -0.002 0.000 0.213 46 R C 0.383 176.691 176.300 0.013 0.000 1.059 46 R CA 1.474 57.597 56.100 0.039 0.000 1.000 46 R CB 0.513 30.829 30.300 0.027 0.000 0.910 46 R HN 0.213 nan 8.270 nan 0.000 0.455 47 T N -1.768 112.786 114.554 -0.000 0.000 3.585 47 T HA 0.252 4.601 4.350 -0.002 0.000 0.252 47 T C -2.106 172.587 174.700 -0.012 0.000 1.382 47 T CA -1.572 60.525 62.100 -0.005 0.000 1.584 47 T CB 1.316 70.183 68.868 -0.002 0.000 0.892 47 T HN -0.113 nan 8.240 nan 0.000 0.671 48 P HA -0.060 nan 4.420 nan 0.000 0.218 48 P C 0.702 177.923 177.300 -0.131 0.000 1.149 48 P CA 0.964 64.012 63.100 -0.088 0.000 0.817 48 P CB 0.359 31.985 31.700 -0.123 0.000 0.785 49 D N 0.368 120.717 120.400 -0.085 0.000 2.123 49 D HA -0.120 4.519 4.640 -0.002 0.000 0.200 49 D C 2.027 178.375 176.300 0.081 0.000 0.976 49 D CA 1.067 55.042 54.000 -0.042 0.000 0.831 49 D CB -0.341 40.446 40.800 -0.022 0.000 0.974 49 D HN 0.259 nan 8.370 nan 0.000 0.469 50 K N 0.847 121.294 120.400 0.078 0.000 2.147 50 K HA -0.079 4.239 4.320 -0.002 0.000 0.205 50 K C 2.273 178.995 176.600 0.204 0.000 1.049 50 K CA 0.401 56.763 56.287 0.125 0.000 0.936 50 K CB -0.128 32.419 32.500 0.079 0.000 0.722 50 K HN 0.079 nan 8.250 nan 0.000 0.446 51 L N 0.280 121.617 121.223 0.189 0.000 2.046 51 L HA -0.180 4.158 4.340 -0.002 0.000 0.208 51 L C 1.969 179.101 176.870 0.436 0.000 1.077 51 L CA 1.269 56.273 54.840 0.273 0.000 0.747 51 L CB -0.233 41.958 42.059 0.220 0.000 0.896 51 L HN 0.139 nan 8.230 nan 0.000 0.432 52 F N 0.297 120.311 119.950 0.107 0.000 2.113 52 F HA -0.191 4.335 4.527 -0.002 0.000 0.297 52 F C 3.042 178.895 175.800 0.090 0.000 1.103 52 F CA 1.266 59.319 58.000 0.088 0.000 1.248 52 F CB -1.159 37.876 39.000 0.058 0.000 0.999 52 F HN 0.287 nan 8.300 nan 0.000 0.475 53 S N -0.071 115.803 115.700 0.290 0.000 2.368 53 S HA -0.266 4.203 4.470 -0.002 0.000 0.225 53 S C 2.068 176.763 174.600 0.158 0.000 1.030 53 S CA 1.078 59.385 58.200 0.178 0.000 0.999 53 S CB -1.617 61.677 63.200 0.156 0.000 0.844 53 S HN 0.326 nan 8.310 nan 0.000 0.459 54 F N 3.247 123.261 119.950 0.108 0.000 2.095 54 F HA 0.021 4.547 4.527 -0.002 0.000 0.298 54 F C 2.539 178.396 175.800 0.096 0.000 1.104 54 F CA 1.125 59.191 58.000 0.109 0.000 1.232 54 F CB -0.982 38.089 39.000 0.117 0.000 0.987 54 F HN 0.286 nan 8.300 nan 0.000 0.475 55 A N 0.191 123.039 122.820 0.046 0.000 1.877 55 A HA -0.202 4.117 4.320 -0.002 0.000 0.216 55 A C 2.102 179.596 177.584 -0.150 0.000 1.186 55 A CA 1.856 53.844 52.037 -0.082 0.000 0.620 55 A CB -1.013 18.001 19.000 0.023 0.000 0.822 55 A HN 0.573 nan 8.150 nan 0.000 0.443 56 E N 0.218 120.356 120.200 -0.103 0.000 2.118 56 E HA -0.147 4.202 4.350 -0.002 0.000 0.195 56 E C 1.964 178.499 176.600 -0.109 0.000 0.992 56 E CA 1.530 57.869 56.400 -0.102 0.000 0.804 56 E CB -0.169 29.494 29.700 -0.062 0.000 0.741 56 E HN 0.761 nan 8.360 nan 0.000 0.458 57 S N -0.373 115.250 115.700 -0.128 0.000 2.577 57 S HA 0.335 4.804 4.470 -0.002 0.000 0.219 57 S C 1.772 176.247 174.600 -0.209 0.000 0.962 57 S CA 0.165 58.280 58.200 -0.142 0.000 0.921 57 S CB 0.714 63.853 63.200 -0.102 0.000 0.789 57 S HN 0.246 nan 8.310 nan 0.000 0.497 58 A N 2.381 125.047 122.820 -0.257 0.000 1.908 58 A HA -0.115 4.203 4.320 -0.002 0.000 0.218 58 A C 2.180 179.678 177.584 -0.143 0.000 1.181 58 A CA 1.587 53.504 52.037 -0.200 0.000 0.627 58 A CB -0.576 18.300 19.000 -0.208 0.000 0.818 58 A HN 0.634 nan 8.150 nan 0.000 0.445 59 E N -0.536 119.588 120.200 -0.127 0.000 2.047 59 E HA -0.187 4.162 4.350 -0.002 0.000 0.191 59 E C 2.029 178.537 176.600 -0.152 0.000 0.987 59 E CA 1.370 57.703 56.400 -0.112 0.000 0.799 59 E CB -0.160 29.490 29.700 -0.083 0.000 0.752 59 E HN 0.719 nan 8.360 nan 0.000 0.449 60 E N 0.914 121.020 120.200 -0.155 0.000 2.110 60 E HA -0.137 4.212 4.350 -0.002 0.000 0.193 60 E C 1.323 177.791 176.600 -0.220 0.000 0.988 60 E CA 0.942 57.249 56.400 -0.155 0.000 0.804 60 E CB -0.183 29.442 29.700 -0.125 0.000 0.745 60 E HN 0.252 nan 8.360 nan 0.000 0.458 61 N N -0.426 118.082 118.700 -0.319 0.000 2.571 61 N HA -0.010 4.729 4.740 -0.002 0.000 0.189 61 N C 0.631 175.765 175.510 -0.626 0.000 1.154 61 N CA 0.280 53.035 53.050 -0.492 0.000 0.907 61 N CB 0.294 38.385 38.487 -0.660 0.000 0.977 61 N HN 0.289 nan 8.380 nan 0.000 0.449 62 G N 0.212 108.757 108.800 -0.425 0.000 2.143 62 G HA2 -0.303 3.656 3.960 -0.002 0.000 0.249 62 G HA3 -0.303 3.656 3.960 -0.002 0.000 0.249 62 G C -0.249 174.518 174.900 -0.221 0.000 0.981 62 G CA -0.318 44.601 45.100 -0.301 0.000 0.665 62 G HN 0.415 nan 8.290 nan 0.000 0.528 63 Y N 0.264 120.520 120.300 -0.074 0.000 2.346 63 Y HA 0.409 4.958 4.550 -0.002 0.000 0.330 63 Y C 1.749 177.625 175.900 -0.040 0.000 1.178 63 Y CA 0.021 58.093 58.100 -0.047 0.000 1.331 63 Y CB 0.760 39.197 38.460 -0.039 0.000 1.253 63 Y HN 0.191 nan 8.280 nan 0.000 0.529 64 Q N 1.434 121.326 119.800 0.154 0.000 2.214 64 Q HA 0.272 4.611 4.340 -0.002 0.000 0.229 64 Q C -0.985 175.061 176.000 0.076 0.000 0.835 64 Q CA 0.102 55.950 55.803 0.075 0.000 0.953 64 Q CB 1.380 30.142 28.738 0.040 0.000 1.131 64 Q HN 0.422 nan 8.270 nan 0.000 0.501 65 V N 1.164 121.134 119.914 0.094 0.000 2.924 65 V HA 0.415 4.534 4.120 -0.002 0.000 0.300 65 V C -1.187 174.947 176.094 0.067 0.000 1.227 65 V CA -0.658 61.690 62.300 0.078 0.000 0.954 65 V CB 2.471 34.344 31.823 0.084 0.000 1.055 65 V HN 0.082 nan 8.190 nan 0.000 0.429 66 I N 4.698 125.312 120.570 0.073 0.000 2.436 66 I HA 0.541 4.709 4.170 -0.002 0.000 0.289 66 I C -0.831 175.337 176.117 0.085 0.000 1.010 66 I CA -0.467 60.880 61.300 0.079 0.000 1.098 66 I CB 2.047 40.123 38.000 0.127 0.000 1.266 66 I HN 0.436 nan 8.210 nan 0.000 0.434 67 I N 5.901 126.522 120.570 0.084 0.000 2.328 67 I HA 0.510 4.679 4.170 -0.002 0.000 0.287 67 I C 0.079 176.230 176.117 0.056 0.000 1.012 67 I CA -0.324 61.021 61.300 0.076 0.000 1.195 67 I CB 1.462 39.519 38.000 0.094 0.000 1.350 67 I HN 0.593 nan 8.210 nan 0.000 0.464 68 A N 5.134 127.983 122.820 0.048 0.000 2.287 68 A HA 0.820 5.139 4.320 -0.002 0.000 0.317 68 A C 0.035 177.636 177.584 0.029 0.000 1.220 68 A CA -0.474 51.583 52.037 0.033 0.000 0.835 68 A CB 1.058 20.083 19.000 0.042 0.000 1.180 68 A HN 0.763 nan 8.150 nan 0.000 0.500 69 G N 0.444 109.258 108.800 0.023 0.000 2.420 69 G HA2 0.838 4.797 3.960 -0.002 0.000 0.331 69 G HA3 0.838 4.797 3.960 -0.002 0.000 0.331 69 G C -0.436 174.478 174.900 0.022 0.000 1.168 69 G CA -0.015 45.100 45.100 0.025 0.000 0.936 69 G HN 1.882 nan 8.290 nan 0.000 0.479 70 A N -0.059 122.776 122.820 0.024 0.000 2.583 70 A HA 0.902 5.221 4.320 -0.002 0.000 0.292 70 A C -0.248 177.351 177.584 0.025 0.000 1.045 70 A CA -0.003 52.048 52.037 0.024 0.000 0.672 70 A CB 1.168 20.183 19.000 0.024 0.000 1.283 70 A HN 1.900 nan 8.150 nan 0.000 0.419 71 G N -1.054 107.759 108.800 0.022 0.000 2.714 71 G HA2 0.859 4.818 3.960 -0.002 0.000 0.292 71 G HA3 0.859 4.818 3.960 -0.002 0.000 0.292 71 G C 0.662 175.570 174.900 0.014 0.000 1.308 71 G CA 0.356 45.465 45.100 0.014 0.000 0.964 71 G HN 2.518 nan 8.290 nan 0.000 0.484 72 G N -0.196 108.607 108.800 0.005 0.000 2.550 72 G HA2 0.235 4.194 3.960 -0.002 0.000 0.277 72 G HA3 0.235 4.194 3.960 -0.002 0.000 0.277 72 G C 0.830 175.741 174.900 0.018 0.000 1.190 72 G CA 0.577 45.677 45.100 -0.000 0.000 0.971 72 G HN 2.144 nan 8.290 nan 0.000 0.559 73 A N 0.588 123.402 122.820 -0.010 0.000 2.797 73 A HA 0.695 5.014 4.320 -0.002 0.000 0.296 73 A C 0.911 178.479 177.584 -0.027 0.000 1.580 73 A CA 1.366 53.403 52.037 0.000 0.000 1.277 73 A CB -0.703 18.223 19.000 -0.123 0.000 1.101 73 A HN 2.352 nan 8.150 nan 0.000 0.562 74 A N 2.615 125.508 122.820 0.121 0.000 2.797 74 A HA 0.413 4.732 4.320 -0.002 0.000 0.296 74 A C 0.603 178.358 177.584 0.285 0.000 1.580 74 A CA -0.337 51.781 52.037 0.135 0.000 1.277 74 A CB -0.491 18.568 19.000 0.099 0.000 1.101 74 A HN 0.792 nan 8.150 nan 0.000 0.562 75 H N 1.842 120.958 119.070 0.078 0.000 2.525 75 H HA -0.014 4.541 4.556 -0.002 0.000 0.275 75 H C 1.740 177.062 175.328 -0.010 0.000 0.984 75 H CA 0.802 56.875 56.048 0.042 0.000 1.264 75 H CB -0.165 29.638 29.762 0.067 0.000 1.432 75 H HN 0.619 nan 8.280 nan 0.000 0.549 76 L N 1.833 123.095 121.223 0.066 0.000 1.978 76 L HA -0.126 4.213 4.340 -0.002 0.000 0.218 76 L C -0.727 176.181 176.870 0.064 0.000 1.075 76 L CA 2.056 56.913 54.840 0.029 0.000 0.767 76 L CB -1.272 40.780 42.059 -0.012 0.000 0.890 76 L HN 0.138 nan 8.230 nan 0.000 0.434 77 P HA -0.075 nan 4.420 nan 0.000 0.215 77 P C 0.759 178.102 177.300 0.071 0.000 1.157 77 P CA 1.547 64.688 63.100 0.069 0.000 0.874 77 P CB -0.437 31.301 31.700 0.064 0.000 0.790 81 A N 1.155 124.004 122.820 0.048 0.000 2.070 81 A HA 0.039 4.358 4.320 -0.002 0.000 0.220 81 A C 2.184 179.767 177.584 -0.001 0.000 1.159 81 A CA 2.132 54.184 52.037 0.026 0.000 0.656 81 A CB -0.479 18.540 19.000 0.032 0.000 0.800 81 A HN 0.487 nan 8.150 nan 0.000 0.453 82 A N -1.243 121.572 122.820 -0.008 0.000 2.067 82 A HA 0.046 4.365 4.320 -0.002 0.000 0.217 82 A C 1.794 179.323 177.584 -0.091 0.000 1.156 82 A CA 1.087 53.105 52.037 -0.033 0.000 0.683 82 A CB -0.028 18.966 19.000 -0.011 0.000 0.808 82 A HN 0.251 nan 8.150 nan 0.000 0.455 83 K N -0.569 119.756 120.400 -0.126 0.000 2.373 83 K HA 0.154 4.473 4.320 -0.002 0.000 0.202 83 K C -0.095 176.424 176.600 -0.136 0.000 1.025 83 K CA 0.371 56.533 56.287 -0.208 0.000 1.115 83 K CB 0.500 32.774 32.500 -0.377 0.000 0.858 83 K HN 0.363 nan 8.250 nan 0.000 0.525 84 T N -0.672 113.835 114.554 -0.078 0.000 2.853 84 T HA 0.420 4.769 4.350 -0.002 0.000 0.311 84 T C -0.218 174.461 174.700 -0.034 0.000 1.307 84 T CA -0.581 61.483 62.100 -0.059 0.000 1.019 84 T CB 1.139 69.975 68.868 -0.053 0.000 1.264 84 T HN -0.038 nan 8.240 nan 0.000 0.497 85 L N 2.353 123.558 121.223 -0.030 0.000 2.607 85 L HA 0.372 4.711 4.340 -0.002 0.000 0.228 85 L C 0.287 177.154 176.870 -0.005 0.000 1.123 85 L CA -0.084 54.746 54.840 -0.017 0.000 0.890 85 L CB 0.744 42.791 42.059 -0.021 0.000 1.103 85 L HN 0.389 nan 8.230 nan 0.000 0.468 86 V N 1.759 121.672 119.914 -0.002 0.000 2.521 86 V HA 0.100 4.219 4.120 -0.002 0.000 0.286 86 V C -1.897 174.215 176.094 0.030 0.000 1.034 86 V CA -1.280 61.031 62.300 0.018 0.000 1.045 86 V CB 0.389 32.229 31.823 0.029 0.000 0.974 86 V HN 0.062 nan 8.190 nan 0.000 0.480 87 P HA 0.046 nan 4.420 nan 0.000 0.261 87 P C -0.647 176.684 177.300 0.051 0.000 1.183 87 P CA 0.337 63.461 63.100 0.040 0.000 0.761 87 P CB 0.310 32.036 31.700 0.043 0.000 0.785 88 V N 5.780 125.724 119.914 0.050 0.000 2.435 88 V HA 0.354 4.473 4.120 -0.002 0.000 0.290 88 V C 0.218 176.343 176.094 0.053 0.000 1.030 88 V CA -0.499 61.837 62.300 0.059 0.000 0.881 88 V CB 1.367 33.228 31.823 0.063 0.000 0.983 88 V HN 0.329 nan 8.190 nan 0.000 0.445 89 L N 4.347 125.603 121.223 0.055 0.000 2.333 89 L HA 0.752 5.091 4.340 -0.002 0.000 0.280 89 L C 0.602 177.498 176.870 0.043 0.000 1.004 89 L CA -0.390 54.478 54.840 0.046 0.000 0.820 89 L CB 1.787 43.872 42.059 0.044 0.000 1.247 89 L HN 0.753 nan 8.230 nan 0.000 0.416 90 G N 2.304 111.127 108.800 0.038 0.000 2.371 90 G HA2 0.590 4.549 3.960 -0.002 0.000 0.326 90 G HA3 0.590 4.549 3.960 -0.002 0.000 0.326 90 G C -0.913 174.002 174.900 0.025 0.000 1.127 90 G CA -0.361 44.761 45.100 0.037 0.000 0.885 90 G HN 0.289 nan 8.290 nan 0.000 0.477 91 V N 3.618 123.545 119.914 0.021 0.000 2.376 91 V HA 0.312 4.431 4.120 -0.002 0.000 0.287 91 V C -2.272 173.828 176.094 0.010 0.000 1.015 91 V CA -1.564 60.740 62.300 0.008 0.000 0.834 91 V CB 2.182 34.004 31.823 -0.002 0.000 1.001 91 V HN 0.583 nan 8.190 nan 0.000 0.428 92 P HA 0.220 nan 4.420 nan 0.000 0.281 92 P C -0.397 176.897 177.300 -0.010 0.000 1.286 92 P CA -0.029 63.073 63.100 0.003 0.000 0.772 92 P CB 0.850 32.549 31.700 -0.002 0.000 0.862 93 V N 4.608 124.520 119.914 -0.004 0.000 2.546 93 V HA 0.107 4.226 4.120 -0.002 0.000 0.284 93 V C 0.852 176.936 176.094 -0.018 0.000 1.050 93 V CA -0.337 61.958 62.300 -0.009 0.000 0.981 93 V CB 0.910 32.736 31.823 0.005 0.000 0.990 93 V HN 0.520 nan 8.190 nan 0.000 0.474 94 Q N 3.354 123.138 119.800 -0.027 0.000 2.244 94 Q HA 0.131 4.470 4.340 -0.002 0.000 0.276 94 Q C 0.400 176.385 176.000 -0.025 0.000 1.122 94 Q CA -0.227 55.556 55.803 -0.033 0.000 0.920 94 Q CB 0.487 29.201 28.738 -0.040 0.000 1.186 94 Q HN 0.969 nan 8.270 nan 0.000 0.393 95 S N 2.759 118.442 115.700 -0.028 0.000 2.617 95 S HA 0.468 4.937 4.470 -0.002 0.000 0.269 95 S C 0.915 175.500 174.600 -0.024 0.000 1.292 95 S CA -0.352 57.834 58.200 -0.023 0.000 1.010 95 S CB 1.646 64.831 63.200 -0.025 0.000 0.944 95 S HN 0.720 nan 8.310 nan 0.000 0.536 96 A N 2.599 125.408 122.820 -0.019 0.000 1.828 96 A HA 0.149 4.468 4.320 -0.002 0.000 0.215 96 A C 2.410 179.982 177.584 -0.021 0.000 1.203 96 A CA 1.860 53.887 52.037 -0.018 0.000 0.614 96 A CB -1.755 17.237 19.000 -0.013 0.000 0.844 96 A HN 1.382 nan 8.150 nan 0.000 0.445 97 A N -0.733 122.075 122.820 -0.020 0.000 1.858 97 A HA 0.013 4.332 4.320 -0.002 0.000 0.216 97 A C 2.006 179.573 177.584 -0.027 0.000 1.190 97 A CA 1.626 53.651 52.037 -0.020 0.000 0.617 97 A CB -0.611 18.379 19.000 -0.017 0.000 0.827 97 A HN 0.479 nan 8.150 nan 0.000 0.443 98 L N -0.578 120.624 121.223 -0.035 0.000 2.592 98 L HA 0.104 4.443 4.340 -0.002 0.000 0.227 98 L C 0.580 177.411 176.870 -0.065 0.000 1.127 98 L CA 0.335 55.145 54.840 -0.051 0.000 0.884 98 L CB -0.009 42.015 42.059 -0.059 0.000 1.065 98 L HN 0.323 nan 8.230 nan 0.000 0.457 99 S N 0.556 116.224 115.700 -0.053 0.000 3.587 99 S HA -0.219 4.250 4.470 -0.002 0.000 0.337 99 S C 1.312 175.870 174.600 -0.069 0.000 1.119 99 S CA 0.712 58.879 58.200 -0.055 0.000 0.976 99 S CB -1.486 61.682 63.200 -0.053 0.000 0.922 99 S HN 0.883 nan 8.310 nan 0.000 0.503 100 G N -1.886 106.871 108.800 -0.071 0.000 2.176 100 G HA2 -0.351 3.608 3.960 -0.002 0.000 0.253 100 G HA3 -0.351 3.608 3.960 -0.002 0.000 0.253 100 G C 0.720 175.542 174.900 -0.130 0.000 0.979 100 G CA 0.374 45.427 45.100 -0.079 0.000 0.641 100 G HN 0.978 nan 8.290 nan 0.000 0.530 101 V N 2.089 121.891 119.914 -0.186 0.000 2.427 101 V HA -0.111 4.008 4.120 -0.002 0.000 0.248 101 V C 2.780 178.606 176.094 -0.447 0.000 1.051 101 V CA 2.756 64.836 62.300 -0.367 0.000 1.048 101 V CB -0.355 31.243 31.823 -0.375 0.000 0.666 101 V HN 0.717 nan 8.190 nan 0.000 0.456 102 D N -0.234 120.034 120.400 -0.219 0.000 2.144 102 D HA -0.126 4.513 4.640 -0.002 0.000 0.200 102 D C 2.075 178.364 176.300 -0.019 0.000 0.978 102 D CA 1.542 55.486 54.000 -0.093 0.000 0.833 102 D CB -0.554 40.230 40.800 -0.027 0.000 0.961 102 D HN 0.411 nan 8.370 nan 0.000 0.470 103 S N 0.392 116.071 115.700 -0.035 0.000 2.356 103 S HA -0.087 4.382 4.470 -0.002 0.000 0.223 103 S C 1.817 176.435 174.600 0.030 0.000 1.032 103 S CA 0.695 58.901 58.200 0.009 0.000 1.005 103 S CB -0.456 62.740 63.200 -0.008 0.000 0.867 103 S HN 0.221 nan 8.310 nan 0.000 0.449 104 L N 1.083 122.296 121.223 -0.017 0.000 1.989 104 L HA -0.118 4.221 4.340 -0.002 0.000 0.211 104 L C 2.052 179.032 176.870 0.182 0.000 1.071 104 L CA 1.911 56.772 54.840 0.035 0.000 0.749 104 L CB -1.033 41.001 42.059 -0.041 0.000 0.890 104 L HN 0.235 nan 8.230 nan 0.000 0.431 105 Y N -0.312 120.005 120.300 0.029 0.000 2.274 105 Y HA -0.120 4.428 4.550 -0.002 0.000 0.290 105 Y C 2.859 178.785 175.900 0.044 0.000 1.145 105 Y CA 1.012 59.130 58.100 0.031 0.000 1.203 105 Y CB -1.310 37.168 38.460 0.030 0.000 0.984 105 Y HN 0.267 nan 8.280 nan 0.000 0.533 106 S N -0.228 115.606 115.700 0.225 0.000 2.428 106 S HA -0.056 4.413 4.470 -0.002 0.000 0.230 106 S C 2.036 176.721 174.600 0.142 0.000 1.014 106 S CA 1.026 59.335 58.200 0.182 0.000 0.957 106 S CB -0.152 63.172 63.200 0.206 0.000 0.784 106 S HN 0.361 nan 8.310 nan 0.000 0.499 107 I N -0.292 120.353 120.570 0.125 0.000 2.556 107 I HA 0.036 4.205 4.170 -0.002 0.000 0.251 107 I C 2.219 178.383 176.117 0.080 0.000 1.105 107 I CA 0.449 61.806 61.300 0.094 0.000 1.436 107 I CB -0.263 37.784 38.000 0.078 0.000 1.139 107 I HN 0.123 nan 8.210 nan 0.000 0.438 108 V N 0.745 120.714 119.914 0.093 0.000 2.453 108 V HA -0.109 4.009 4.120 -0.002 0.000 0.247 108 V C 1.472 177.596 176.094 0.049 0.000 1.048 108 V CA 1.303 63.647 62.300 0.074 0.000 1.049 108 V CB -0.205 31.673 31.823 0.092 0.000 0.672 108 V HN 0.320 nan 8.190 nan 0.000 0.457 112 R N 0.153 120.652 120.500 -0.002 0.000 2.458 112 R HA 0.392 4.731 4.340 -0.002 0.000 0.303 112 R C 0.964 177.264 176.300 0.000 0.000 1.013 112 R CA 1.928 58.028 56.100 -0.000 0.000 1.026 112 R CB -0.540 29.759 30.300 -0.001 0.000 0.948 112 R HN 0.848 nan 8.270 nan 0.000 0.417 113 G N 3.924 112.725 108.800 0.002 0.000 2.796 113 G HA2 -0.185 3.774 3.960 -0.002 0.000 0.198 113 G HA3 -0.185 3.774 3.960 -0.002 0.000 0.198 113 G C -0.353 174.548 174.900 0.001 0.000 1.062 113 G CA -0.164 44.936 45.100 0.001 0.000 0.752 113 G HN 0.505 nan 8.290 nan 0.000 0.487 114 I N 4.408 124.980 120.570 0.003 0.000 2.502 114 I HA 0.430 4.599 4.170 -0.002 0.000 0.276 114 I C -1.849 174.274 176.117 0.011 0.000 1.057 114 I CA -2.161 59.142 61.300 0.005 0.000 1.163 114 I CB 1.647 39.650 38.000 0.004 0.000 1.288 114 I HN 0.078 nan 8.210 nan 0.000 0.479 115 P HA 0.436 nan 4.420 nan 0.000 0.277 115 P C -0.932 176.383 177.300 0.025 0.000 1.240 115 P CA -0.356 62.755 63.100 0.018 0.000 0.798 115 P CB 2.082 33.793 31.700 0.017 0.000 0.979 116 V N 1.180 121.111 119.914 0.029 0.000 2.577 116 V HA 0.371 4.489 4.120 -0.002 0.000 0.294 116 V C 0.530 176.644 176.094 0.034 0.000 1.052 116 V CA -0.718 61.603 62.300 0.035 0.000 0.891 116 V CB 1.757 33.605 31.823 0.041 0.000 1.017 116 V HN 0.844 nan 8.190 nan 0.000 0.436 117 G N 2.779 111.600 108.800 0.034 0.000 2.372 117 G HA2 0.448 4.407 3.960 -0.002 0.000 0.286 117 G HA3 0.448 4.407 3.960 -0.002 0.000 0.286 117 G C 0.103 175.021 174.900 0.031 0.000 1.153 117 G CA 0.070 45.189 45.100 0.031 0.000 0.985 117 G HN 0.583 nan 8.290 nan 0.000 0.429 118 T N 3.912 118.484 114.554 0.030 0.000 2.837 118 T HA 0.488 4.837 4.350 -0.002 0.000 0.285 118 T C 0.271 174.983 174.700 0.020 0.000 0.984 118 T CA -0.552 61.566 62.100 0.030 0.000 1.049 118 T CB 1.551 70.443 68.868 0.039 0.000 0.947 118 T HN 0.101 nan 8.240 nan 0.000 0.472 119 L N 1.449 122.679 121.223 0.011 0.000 2.347 119 L HA 0.738 5.077 4.340 -0.002 0.000 0.268 119 L C 1.025 177.891 176.870 -0.006 0.000 1.019 119 L CA -1.090 53.749 54.840 -0.001 0.000 0.806 119 L CB 0.566 42.617 42.059 -0.013 0.000 1.339 119 L HN 0.777 nan 8.230 nan 0.000 0.463 120 A N 0.420 123.229 122.820 -0.018 0.000 2.475 120 A HA 0.216 4.535 4.320 -0.002 0.000 0.239 120 A C 0.198 177.762 177.584 -0.034 0.000 1.087 120 A CA -0.018 52.003 52.037 -0.026 0.000 0.779 120 A CB -0.304 18.674 19.000 -0.037 0.000 1.036 120 A HN 0.525 nan 8.150 nan 0.000 0.506 121 I N 1.379 121.925 120.570 -0.039 0.000 2.496 121 I HA 0.464 4.633 4.170 -0.002 0.000 0.285 121 I C 1.181 177.260 176.117 -0.063 0.000 1.080 121 I CA 1.311 62.583 61.300 -0.046 0.000 1.404 121 I CB 0.058 38.028 38.000 -0.050 0.000 1.403 121 I HN 1.169 nan 8.210 nan 0.000 0.539 122 G N 5.722 114.484 108.800 -0.063 0.000 2.615 122 G HA2 -0.254 3.704 3.960 -0.002 0.000 0.218 122 G HA3 -0.254 3.704 3.960 -0.002 0.000 0.218 122 G C 0.574 175.402 174.900 -0.119 0.000 1.339 122 G CA 0.108 45.156 45.100 -0.087 0.000 0.884 122 G HN 0.829 nan 8.290 nan 0.000 0.559 123 K N -0.334 119.945 120.400 -0.202 0.000 2.152 123 K HA 0.128 4.447 4.320 -0.002 0.000 0.206 123 K C 2.560 178.973 176.600 -0.312 0.000 1.048 123 K CA 2.448 58.521 56.287 -0.357 0.000 0.933 123 K CB -0.340 31.668 32.500 -0.820 0.000 0.721 123 K HN 1.322 nan 8.250 nan 0.000 0.447 124 A N 1.647 124.327 122.820 -0.234 0.000 1.930 124 A HA 0.011 4.329 4.320 -0.002 0.000 0.217 124 A C 2.482 180.003 177.584 -0.106 0.000 1.175 124 A CA 1.496 53.437 52.037 -0.160 0.000 0.627 124 A CB -1.009 17.918 19.000 -0.122 0.000 0.815 124 A HN 0.553 nan 8.150 nan 0.000 0.443 125 G N -0.885 107.860 108.800 -0.092 0.000 2.464 125 G HA2 0.154 4.113 3.960 -0.002 0.000 0.217 125 G HA3 0.154 4.113 3.960 -0.002 0.000 0.217 125 G C 1.624 176.484 174.900 -0.066 0.000 1.138 125 G CA 1.102 46.164 45.100 -0.064 0.000 0.793 125 G HN 0.697 nan 8.290 nan 0.000 0.539 126 A N 1.312 124.089 122.820 -0.073 0.000 1.898 126 A HA 0.318 4.636 4.320 -0.002 0.000 0.216 126 A C 2.792 180.315 177.584 -0.102 0.000 1.181 126 A CA 2.093 54.092 52.037 -0.064 0.000 0.620 126 A CB -0.755 18.230 19.000 -0.024 0.000 0.819 126 A HN 0.653 nan 8.150 nan 0.000 0.442 127 A N 0.260 123.024 122.820 -0.093 0.000 1.902 127 A HA -0.209 4.110 4.320 -0.002 0.000 0.217 127 A C 1.897 179.379 177.584 -0.171 0.000 1.181 127 A CA 1.673 53.632 52.037 -0.129 0.000 0.623 127 A CB -0.869 18.091 19.000 -0.067 0.000 0.818 127 A HN 0.713 nan 8.150 nan 0.000 0.443 128 N N -0.104 118.529 118.700 -0.112 0.000 2.309 128 N HA -0.039 4.699 4.740 -0.002 0.000 0.182 128 N C 1.869 177.320 175.510 -0.097 0.000 1.018 128 N CA 0.724 53.718 53.050 -0.093 0.000 0.876 128 N CB -0.177 38.280 38.487 -0.051 0.000 0.972 128 N HN 0.522 nan 8.380 nan 0.000 0.434 129 A N 1.258 124.020 122.820 -0.098 0.000 1.930 129 A HA 0.024 4.343 4.320 -0.002 0.000 0.217 129 A C 2.333 179.857 177.584 -0.101 0.000 1.175 129 A CA 1.505 53.502 52.037 -0.067 0.000 0.627 129 A CB -0.612 18.361 19.000 -0.044 0.000 0.815 129 A HN 0.325 nan 8.150 nan 0.000 0.443 130 A N -0.299 122.364 122.820 -0.262 0.000 1.898 130 A HA 0.005 4.324 4.320 -0.002 0.000 0.216 130 A C 2.150 179.527 177.584 -0.344 0.000 1.181 130 A CA 1.415 53.117 52.037 -0.559 0.000 0.620 130 A CB -0.549 17.815 19.000 -1.059 0.000 0.819 130 A HN 0.456 nan 8.150 nan 0.000 0.442 131 L N -1.168 119.882 121.223 -0.288 0.000 2.093 131 L HA -0.126 4.212 4.340 -0.002 0.000 0.208 131 L C 2.494 179.312 176.870 -0.087 0.000 1.085 131 L CA 0.854 55.563 54.840 -0.218 0.000 0.755 131 L CB -0.371 41.550 42.059 -0.230 0.000 0.904 131 L HN 0.435 nan 8.230 nan 0.000 0.435 132 L N -0.097 121.096 121.223 -0.051 0.000 2.109 132 L HA -0.058 4.281 4.340 -0.002 0.000 0.207 132 L C 2.571 179.465 176.870 0.040 0.000 1.086 132 L CA 1.843 56.682 54.840 -0.001 0.000 0.760 132 L CB -0.648 41.413 42.059 0.004 0.000 0.910 132 L HN 0.123 nan 8.230 nan 0.000 0.437 133 A N -0.551 122.313 122.820 0.073 0.000 1.898 133 A HA -0.050 4.269 4.320 -0.002 0.000 0.216 133 A C 2.422 180.099 177.584 0.154 0.000 1.181 133 A CA 1.548 53.671 52.037 0.143 0.000 0.620 133 A CB -1.038 18.119 19.000 0.262 0.000 0.819 133 A HN 0.515 nan 8.150 nan 0.000 0.442 134 A N -0.755 122.168 122.820 0.172 0.000 1.969 134 A HA -0.170 4.149 4.320 -0.002 0.000 0.218 134 A C 2.081 179.707 177.584 0.070 0.000 1.169 134 A CA 1.532 53.653 52.037 0.141 0.000 0.635 134 A CB -0.457 18.607 19.000 0.108 0.000 0.810 134 A HN 0.658 nan 8.150 nan 0.000 0.445 135 Q N -0.687 119.138 119.800 0.042 0.000 2.172 135 Q HA 0.020 4.359 4.340 -0.002 0.000 0.200 135 Q C 1.895 177.937 176.000 0.070 0.000 0.964 135 Q CA 1.057 56.879 55.803 0.033 0.000 0.855 135 Q CB -0.189 28.558 28.738 0.014 0.000 0.918 135 Q HN 0.737 nan 8.270 nan 0.000 0.444 136 I N 0.452 121.069 120.570 0.078 0.000 2.252 136 I HA -0.263 3.905 4.170 -0.002 0.000 0.245 136 I C 2.015 178.204 176.117 0.121 0.000 1.102 136 I CA 1.043 62.400 61.300 0.094 0.000 1.385 136 I CB -0.126 37.924 38.000 0.084 0.000 1.064 136 I HN 0.199 nan 8.210 nan 0.000 0.414 137 L N 0.526 121.814 121.223 0.109 0.000 2.093 137 L HA -0.111 4.228 4.340 -0.002 0.000 0.208 137 L C 2.716 179.668 176.870 0.137 0.000 1.085 137 L CA 0.997 55.905 54.840 0.113 0.000 0.755 137 L CB -0.695 41.412 42.059 0.080 0.000 0.904 137 L HN 0.197 nan 8.230 nan 0.000 0.435 138 A N -0.458 122.438 122.820 0.127 0.000 2.178 138 A HA -0.144 4.175 4.320 -0.002 0.000 0.218 138 A C 2.245 179.944 177.584 0.191 0.000 1.157 138 A CA 1.783 53.916 52.037 0.159 0.000 0.689 138 A CB -0.747 18.325 19.000 0.121 0.000 0.787 138 A HN 0.388 nan 8.150 nan 0.000 0.465 139 T N -0.823 113.817 114.554 0.143 0.000 2.915 139 T HA -0.086 4.263 4.350 -0.002 0.000 0.269 139 T C 0.761 175.341 174.700 -0.200 0.000 1.071 139 T CA 1.754 63.864 62.100 0.016 0.000 1.132 139 T CB -0.275 68.618 68.868 0.041 0.000 0.878 139 T HN 0.760 nan 8.240 nan 0.000 0.479 140 H N 0.108 119.207 119.070 0.049 0.000 2.492 140 H HA 0.392 4.947 4.556 -0.002 0.000 0.264 140 H C -0.774 174.574 175.328 0.032 0.000 1.150 140 H CA -0.552 55.513 56.048 0.028 0.000 0.962 140 H CB 0.547 30.322 29.762 0.021 0.000 1.766 140 H HN 0.032 nan 8.280 nan 0.000 0.589 141 D N 0.635 121.105 120.400 0.117 0.000 2.337 141 D HA 0.072 4.711 4.640 -0.002 0.000 0.238 141 D C 0.574 176.934 176.300 0.099 0.000 1.331 141 D CA -0.317 53.743 54.000 0.100 0.000 0.967 141 D CB 0.682 41.543 40.800 0.103 0.000 1.382 141 D HN -0.097 nan 8.370 nan 0.000 0.549 142 K N 1.311 121.747 120.400 0.059 0.000 2.152 142 K HA -0.110 4.208 4.320 -0.002 0.000 0.206 142 K C 1.397 178.055 176.600 0.097 0.000 1.048 142 K CA 1.034 57.350 56.287 0.049 0.000 0.933 142 K CB 0.296 32.798 32.500 0.003 0.000 0.721 142 K HN 0.580 nan 8.250 nan 0.000 0.447 143 E N 0.440 120.689 120.200 0.082 0.000 2.046 143 E HA -0.144 4.205 4.350 -0.002 0.000 0.190 143 E C 1.965 178.624 176.600 0.097 0.000 0.982 143 E CA 0.582 57.030 56.400 0.080 0.000 0.800 143 E CB -0.157 29.579 29.700 0.061 0.000 0.756 143 E HN 0.030 nan 8.360 nan 0.000 0.449 144 L N 1.310 122.592 121.223 0.098 0.000 2.046 144 L HA -0.200 4.139 4.340 -0.002 0.000 0.208 144 L C 2.323 179.253 176.870 0.101 0.000 1.077 144 L CA 1.879 56.773 54.840 0.090 0.000 0.747 144 L CB -0.707 41.403 42.059 0.084 0.000 0.896 144 L HN 0.239 nan 8.230 nan 0.000 0.432 145 H N -0.866 118.230 119.070 0.043 0.000 2.352 145 H HA -0.209 4.346 4.556 -0.002 0.000 0.299 145 H C 2.103 177.460 175.328 0.048 0.000 1.097 145 H CA 2.115 58.187 56.048 0.041 0.000 1.311 145 H CB 0.250 30.029 29.762 0.027 0.000 1.377 145 H HN 0.446 nan 8.280 nan 0.000 0.504 146 Q N 1.020 120.945 119.800 0.208 0.000 2.123 146 Q HA -0.050 4.289 4.340 -0.002 0.000 0.199 146 Q C 2.500 178.558 176.000 0.096 0.000 0.966 146 Q CA 1.222 57.116 55.803 0.152 0.000 0.845 146 Q CB -0.138 28.675 28.738 0.125 0.000 0.907 146 Q HN 0.383 nan 8.270 nan 0.000 0.439 147 R N -0.471 120.082 120.500 0.088 0.000 2.120 147 R HA -0.063 4.275 4.340 -0.002 0.000 0.234 147 R C 2.294 178.656 176.300 0.104 0.000 1.123 147 R CA 1.128 57.283 56.100 0.092 0.000 0.975 147 R CB -0.325 30.023 30.300 0.080 0.000 0.866 147 R HN 0.306 nan 8.270 nan 0.000 0.446 148 L N 0.460 121.712 121.223 0.048 0.000 2.056 148 L HA -0.173 4.166 4.340 -0.002 0.000 0.207 148 L C 1.927 178.851 176.870 0.089 0.000 1.078 148 L CA 1.243 56.105 54.840 0.036 0.000 0.749 148 L CB -0.281 41.727 42.059 -0.085 0.000 0.901 148 L HN 0.179 nan 8.230 nan 0.000 0.433 149 N N -0.243 118.470 118.700 0.022 0.000 2.120 149 N HA -0.209 4.530 4.740 -0.002 0.000 0.188 149 N C 1.428 176.988 175.510 0.083 0.000 1.024 149 N CA 1.396 54.469 53.050 0.039 0.000 0.852 149 N CB 0.047 38.560 38.487 0.044 0.000 1.003 149 N HN 0.213 nan 8.380 nan 0.000 0.424 150 D N -1.026 119.435 120.400 0.102 0.000 2.144 150 D HA -0.149 4.490 4.640 -0.002 0.000 0.200 150 D C 1.508 177.878 176.300 0.117 0.000 0.978 150 D CA 0.579 54.636 54.000 0.095 0.000 0.833 150 D CB -0.393 40.465 40.800 0.096 0.000 0.961 150 D HN 0.417 nan 8.370 nan 0.000 0.470 151 W N 1.981 123.278 121.300 -0.005 0.000 2.381 151 W HA -0.085 4.574 4.660 -0.001 0.000 0.301 151 W C 2.505 179.017 176.519 -0.013 0.000 1.205 151 W CA 1.258 58.599 57.345 -0.006 0.000 1.285 151 W CB -0.031 29.425 29.460 -0.007 0.000 1.133 151 W HN -0.174 nan 8.180 nan 0.000 0.521 152 R N 0.618 121.246 120.500 0.213 0.000 2.115 152 R HA -0.122 4.216 4.340 -0.002 0.000 0.230 152 R C 2.144 178.395 176.300 -0.081 0.000 1.111 152 R CA 1.452 57.589 56.100 0.061 0.000 0.976 152 R CB -0.229 30.162 30.300 0.152 0.000 0.870 152 R HN 0.110 nan 8.270 nan 0.000 0.445 153 K N -0.261 120.111 120.400 -0.045 0.000 2.155 153 K HA -0.038 4.280 4.320 -0.002 0.000 0.203 153 K C 2.005 178.538 176.600 -0.113 0.000 1.052 153 K CA 1.081 57.334 56.287 -0.058 0.000 0.948 153 K CB -0.001 32.487 32.500 -0.021 0.000 0.728 153 K HN 0.176 nan 8.250 nan 0.000 0.448 154 A N 1.583 124.302 122.820 -0.168 0.000 1.898 154 A HA -0.175 4.143 4.320 -0.002 0.000 0.216 154 A C 2.090 179.507 177.584 -0.279 0.000 1.181 154 A CA 1.193 53.104 52.037 -0.211 0.000 0.620 154 A CB -0.225 18.624 19.000 -0.251 0.000 0.819 154 A HN 0.174 nan 8.150 nan 0.000 0.442 155 Q N -0.294 119.256 119.800 -0.417 0.000 2.079 155 Q HA -0.094 4.244 4.340 -0.002 0.000 0.200 155 Q C 2.153 178.020 176.000 -0.222 0.000 0.974 155 Q CA 1.980 57.542 55.803 -0.401 0.000 0.840 155 Q CB -1.311 27.086 28.738 -0.569 0.000 0.898 155 Q HN 0.646 nan 8.270 nan 0.000 0.430 156 T N 2.052 116.504 114.554 -0.171 0.000 2.668 156 T HA -0.120 4.229 4.350 -0.002 0.000 0.262 156 T C 1.304 175.951 174.700 -0.088 0.000 1.045 156 T CA 1.446 63.484 62.100 -0.103 0.000 1.152 156 T CB -0.322 68.503 68.868 -0.071 0.000 0.864 156 T HN 0.197 nan 8.240 nan 0.000 0.419 157 D N 0.851 121.197 120.400 -0.089 0.000 2.133 157 D HA -0.127 4.512 4.640 -0.002 0.000 0.195 157 D C 2.108 178.365 176.300 -0.071 0.000 0.997 157 D CA 1.029 54.988 54.000 -0.070 0.000 0.840 157 D CB -0.363 40.398 40.800 -0.065 0.000 0.947 157 D HN 0.519 nan 8.370 nan 0.000 0.452 158 E N 0.291 120.435 120.200 -0.094 0.000 2.085 158 E HA -0.155 4.194 4.350 -0.002 0.000 0.194 158 E C 2.030 178.588 176.600 -0.069 0.000 0.994 158 E CA 0.888 57.236 56.400 -0.085 0.000 0.801 158 E CB 0.188 29.821 29.700 -0.111 0.000 0.743 158 E HN 0.071 nan 8.360 nan 0.000 0.453 159 V N 1.095 120.966 119.914 -0.073 0.000 2.453 159 V HA -0.205 3.914 4.120 -0.002 0.000 0.247 159 V C 2.377 178.444 176.094 -0.044 0.000 1.048 159 V CA 1.098 63.365 62.300 -0.056 0.000 1.049 159 V CB -0.309 31.479 31.823 -0.058 0.000 0.672 159 V HN 0.313 nan 8.190 nan 0.000 0.457 160 L N 0.708 121.905 121.223 -0.044 0.000 2.201 160 L HA -0.106 4.233 4.340 -0.002 0.000 0.212 160 L C 2.153 179.005 176.870 -0.030 0.000 1.105 160 L CA 1.401 56.221 54.840 -0.034 0.000 0.775 160 L CB -0.378 41.661 42.059 -0.033 0.000 0.913 160 L HN 0.559 nan 8.230 nan 0.000 0.440 161 E N -1.023 119.157 120.200 -0.033 0.000 2.423 161 E HA 0.063 4.412 4.350 -0.002 0.000 0.198 161 E C -0.342 176.242 176.600 -0.027 0.000 1.038 161 E CA -0.087 56.295 56.400 -0.028 0.000 1.011 161 E CB 0.106 29.789 29.700 -0.029 0.000 1.118 161 E HN 0.375 nan 8.360 nan 0.000 0.451 162 N N 1.753 120.436 118.700 -0.028 0.000 2.620 162 N HA 0.071 4.809 4.740 -0.002 0.000 0.277 162 N C -2.020 173.476 175.510 -0.024 0.000 1.726 162 N CA -0.482 52.553 53.050 -0.025 0.000 0.840 162 N CB 1.290 39.759 38.487 -0.029 0.000 1.379 162 N HN 0.192 nan 8.380 nan 0.000 0.506 163 P HA -0.052 nan 4.420 nan 0.000 0.221 163 P C -0.038 177.252 177.300 -0.017 0.000 1.150 163 P CA 1.088 64.176 63.100 -0.019 0.000 0.800 163 P CB 0.663 32.353 31.700 -0.017 0.000 0.787 164 D N 0.746 121.136 120.400 -0.016 0.000 2.329 164 D HA 0.140 4.778 4.640 -0.002 0.000 0.232 164 D C -1.213 175.078 176.300 -0.015 0.000 1.088 164 D CA -1.795 52.196 54.000 -0.014 0.000 0.835 164 D CB 1.895 42.688 40.800 -0.012 0.000 1.078 164 D HN 0.068 nan 8.370 nan 0.000 0.495 165 P HA 0.056 nan 4.420 nan 0.000 0.235 165 P C 0.469 177.761 177.300 -0.013 0.000 1.177 165 P CA -0.015 63.077 63.100 -0.015 0.000 0.785 165 P CB 0.938 32.629 31.700 -0.015 0.000 0.885 166 R N 0.258 120.751 120.500 -0.012 0.000 2.863 166 R HA 0.341 4.679 4.340 -0.002 0.000 0.273 166 R C 1.242 177.537 176.300 -0.010 0.000 1.057 166 R CA 0.188 56.282 56.100 -0.010 0.000 1.191 166 R CB -0.185 30.109 30.300 -0.009 0.000 1.104 166 R HN 0.074 nan 8.270 nan 0.000 0.519 167 G N 0.000 108.795 108.800 -0.009 0.000 5.446 167 G HA2 0.000 3.959 3.960 -0.002 0.000 0.244 167 G HA3 0.000 3.959 3.960 -0.002 0.000 0.244 167 G CA 0.000 45.095 45.100 -0.008 0.000 0.502 167 G HN 0.000 nan 8.290 nan 0.000 0.925