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 1xtm_1_A DATA FIRST_RESID 40 DATA SEQUENCE AFGHHVQLVN REGKAVGFIE IKESDDEGLD IHISANSLRP GASLGFHIHE DATA SEQUENCE KGScVRPDFE SAGGHFNPLN KEHGFNNPMG HHAGDLPNLE VGADGKVDVI DATA SEQUENCE MNAPDTSLKK GSKLNILDED GSAFIIHEQA DDYLTNPSGN SGARIVcGAL DATA SEQUENCE LG 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 40 A HA 0.000 nan 4.320 nan 0.000 0.244 40 A C 0.000 177.575 177.584 -0.015 0.000 1.274 40 A CA 0.000 52.053 52.037 0.027 0.000 0.836 40 A CB 0.000 19.031 19.000 0.052 0.000 0.831 41 F N 0.808 120.788 119.950 0.051 0.000 2.418 41 F HA 0.596 5.123 4.527 -0.000 0.000 0.341 41 F C 1.367 177.211 175.800 0.073 0.000 1.120 41 F CA 1.878 59.930 58.000 0.087 0.000 1.232 41 F CB 1.686 40.765 39.000 0.132 0.000 1.175 41 F HN 1.046 nan 8.300 nan 0.000 0.569 42 G N -0.635 108.313 108.800 0.247 0.000 2.588 42 G HA2 0.306 4.266 3.960 -0.000 0.000 0.281 42 G HA3 0.306 4.266 3.960 -0.000 0.000 0.281 42 G C -1.133 173.879 174.900 0.187 0.000 1.223 42 G CA -0.803 44.373 45.100 0.125 0.000 0.871 42 G HN 0.656 nan 8.290 nan 0.000 0.492 43 H N -0.421 118.729 119.070 0.132 0.000 2.506 43 H HA -0.189 4.367 4.556 -0.000 0.000 0.323 43 H C 0.464 175.888 175.328 0.161 0.000 1.076 43 H CA 0.944 57.069 56.048 0.128 0.000 1.108 43 H CB -1.384 28.441 29.762 0.106 0.000 1.569 43 H HN 0.764 nan 8.280 nan 0.000 0.399 44 H N 0.077 119.232 119.070 0.143 0.000 3.125 44 H HA 0.260 4.816 4.556 -0.000 0.000 0.310 44 H C -0.321 175.080 175.328 0.122 0.000 0.980 44 H CA 0.406 56.522 56.048 0.114 0.000 1.422 44 H CB 0.480 30.253 29.762 0.018 0.000 1.432 44 H HN 0.175 nan 8.280 nan 0.000 0.577 45 V N 6.499 126.292 119.914 -0.201 0.000 2.487 45 V HA 0.147 4.267 4.120 -0.000 0.000 0.298 45 V C -0.037 175.918 176.094 -0.230 0.000 1.028 45 V CA -0.808 61.431 62.300 -0.101 0.000 0.860 45 V CB 1.502 33.330 31.823 0.008 0.000 0.991 45 V HN 0.816 nan 8.190 nan 0.000 0.427 46 Q N 3.838 123.605 119.800 -0.055 0.000 2.259 46 Q HA 0.591 4.931 4.340 -0.000 0.000 0.249 46 Q C -1.278 174.716 176.000 -0.011 0.000 0.914 46 Q CA -0.490 55.314 55.803 0.001 0.000 0.904 46 Q CB 1.262 30.058 28.738 0.097 0.000 1.213 46 Q HN 0.688 nan 8.270 nan 0.000 0.428 47 L N 4.419 125.632 121.223 -0.017 0.000 2.289 47 L HA 0.539 4.879 4.340 -0.000 0.000 0.285 47 L C -0.530 176.328 176.870 -0.020 0.000 1.049 47 L CA -0.938 53.874 54.840 -0.046 0.000 0.804 47 L CB 1.478 43.488 42.059 -0.082 0.000 1.195 47 L HN 0.510 nan 8.230 nan 0.000 0.428 48 V N -0.191 119.700 119.914 -0.037 0.000 2.735 48 V HA 0.599 4.719 4.120 -0.000 0.000 0.310 48 V C -0.438 175.700 176.094 0.074 0.000 1.061 48 V CA -0.891 61.426 62.300 0.029 0.000 0.913 48 V CB 1.708 33.575 31.823 0.072 0.000 1.005 48 V HN 0.845 nan 8.190 nan 0.000 0.428 49 N N 3.826 122.601 118.700 0.125 0.000 2.418 49 N HA 0.340 5.080 4.740 -0.000 0.000 0.283 49 N C 0.884 176.564 175.510 0.283 0.000 1.267 49 N CA -0.320 52.840 53.050 0.183 0.000 0.975 49 N CB 0.146 38.690 38.487 0.095 0.000 1.167 49 N HN 0.688 nan 8.380 nan 0.000 0.581 50 R N -0.784 119.826 120.500 0.183 0.000 2.133 50 R HA -0.168 4.172 4.340 -0.000 0.000 0.247 50 R C 0.488 176.785 176.300 -0.006 0.000 1.151 50 R CA 1.903 58.008 56.100 0.008 0.000 0.971 50 R CB -0.356 29.925 30.300 -0.032 0.000 0.866 50 R HN 0.654 nan 8.270 nan 0.000 0.447 51 E N -0.991 119.233 120.200 0.041 0.000 2.463 51 E HA 0.137 4.487 4.350 -0.000 0.000 0.193 51 E C 0.752 177.382 176.600 0.051 0.000 1.041 51 E CA 0.488 56.905 56.400 0.027 0.000 0.879 51 E CB 0.898 30.611 29.700 0.021 0.000 0.997 51 E HN 0.469 nan 8.360 nan 0.000 0.478 52 G N 1.636 110.493 108.800 0.095 0.000 2.153 52 G HA2 -0.398 3.562 3.960 -0.000 0.000 0.252 52 G HA3 -0.398 3.562 3.960 -0.000 0.000 0.252 52 G C 0.273 175.216 174.900 0.072 0.000 0.994 52 G CA 0.573 45.733 45.100 0.100 0.000 0.698 52 G HN 0.281 nan 8.290 nan 0.000 0.521 53 K N 0.716 121.154 120.400 0.063 0.000 2.298 53 K HA 0.628 4.948 4.320 -0.000 0.000 0.280 53 K C 0.948 177.576 176.600 0.048 0.000 1.032 53 K CA -0.012 56.303 56.287 0.047 0.000 0.958 53 K CB 0.482 33.005 32.500 0.037 0.000 0.978 53 K HN 0.597 nan 8.250 nan 0.000 0.472 54 A N 3.240 126.085 122.820 0.042 0.000 2.524 54 A HA 0.165 4.485 4.320 -0.000 0.000 0.250 54 A C 0.454 178.058 177.584 0.032 0.000 1.078 54 A CA -0.211 51.852 52.037 0.042 0.000 0.761 54 A CB -0.103 18.927 19.000 0.050 0.000 1.012 54 A HN 0.714 nan 8.150 nan 0.000 0.500 55 V N 0.557 120.484 119.914 0.021 0.000 3.017 55 V HA 0.678 4.798 4.120 -0.000 0.000 0.354 55 V C 0.533 176.614 176.094 -0.021 0.000 1.389 55 V CA 0.447 62.748 62.300 0.001 0.000 1.163 55 V CB -0.978 30.840 31.823 -0.009 0.000 1.178 55 V HN 2.290 nan 8.190 nan 0.000 0.547 56 G N 1.087 109.897 108.800 0.017 0.000 2.250 56 G HA2 0.330 4.290 3.960 -0.000 0.000 0.252 56 G HA3 0.330 4.290 3.960 -0.000 0.000 0.252 56 G C -1.068 173.884 174.900 0.086 0.000 1.325 56 G CA -0.015 45.097 45.100 0.021 0.000 1.091 56 G HN 1.615 nan 8.290 nan 0.000 0.476 57 F N -1.669 118.163 119.950 -0.197 0.000 2.741 57 F HA 0.892 5.419 4.527 -0.000 0.000 0.313 57 F C -1.168 174.410 175.800 -0.370 0.000 1.153 57 F CA -1.536 56.281 58.000 -0.306 0.000 0.931 57 F CB 1.185 39.985 39.000 -0.334 0.000 1.335 57 F HN 0.630 nan 8.300 nan 0.000 0.460 58 I N 1.064 121.484 120.570 -0.250 0.000 2.730 58 I HA 0.475 4.645 4.170 -0.000 0.000 0.298 58 I C -1.080 175.005 176.117 -0.053 0.000 1.089 58 I CA -0.547 60.561 61.300 -0.321 0.000 1.041 58 I CB 2.445 40.136 38.000 -0.515 0.000 1.235 58 I HN 0.730 nan 8.210 nan 0.000 0.423 59 E N 5.194 125.439 120.200 0.075 0.000 2.393 59 E HA 0.670 5.020 4.350 -0.000 0.000 0.273 59 E C -1.471 175.380 176.600 0.419 0.000 0.918 59 E CA -0.799 55.779 56.400 0.297 0.000 0.773 59 E CB 3.382 33.359 29.700 0.461 0.000 1.275 59 E HN 0.334 nan 8.360 nan 0.000 0.451 60 I N 1.108 121.922 120.570 0.407 0.000 2.608 60 I HA 0.402 4.572 4.170 -0.000 0.000 0.295 60 I C -0.571 175.535 176.117 -0.018 0.000 1.049 60 I CA -0.843 60.609 61.300 0.253 0.000 1.063 60 I CB 1.834 39.962 38.000 0.213 0.000 1.248 60 I HN 0.052 nan 8.210 nan 0.000 0.424 61 K N 5.002 125.197 120.400 -0.342 0.000 2.426 61 K HA 0.366 4.686 4.320 -0.000 0.000 0.254 61 K C -0.918 175.540 176.600 -0.237 0.000 0.936 61 K CA -0.590 55.364 56.287 -0.555 0.000 0.801 61 K CB 1.792 33.487 32.500 -1.342 0.000 1.139 61 K HN 0.603 nan 8.250 nan 0.000 0.424 62 E N 1.651 121.772 120.200 -0.132 0.000 2.292 62 E HA -0.011 4.339 4.350 -0.000 0.000 0.265 62 E C -0.331 176.222 176.600 -0.078 0.000 1.093 62 E CA 0.116 56.478 56.400 -0.064 0.000 0.922 62 E CB 0.798 30.485 29.700 -0.022 0.000 1.001 62 E HN 0.298 nan 8.360 nan 0.000 0.444 63 S N 3.906 119.573 115.700 -0.056 0.000 2.528 63 S HA 0.014 4.484 4.470 -0.000 0.000 0.277 63 S C -0.356 174.226 174.600 -0.029 0.000 1.297 63 S CA -0.944 57.226 58.200 -0.050 0.000 1.052 63 S CB 0.406 63.594 63.200 -0.020 0.000 0.917 63 S HN 0.306 nan 8.310 nan 0.000 0.492 64 D N 4.881 125.263 120.400 -0.029 0.000 2.456 64 D HA 0.333 4.973 4.640 -0.000 0.000 0.219 64 D C -0.832 175.466 176.300 -0.003 0.000 1.126 64 D CA -0.419 53.574 54.000 -0.012 0.000 0.890 64 D CB 0.519 41.312 40.800 -0.010 0.000 1.025 64 D HN 0.670 nan 8.370 nan 0.000 0.511 65 D N 0.258 120.660 120.400 0.002 0.000 2.717 65 D HA 0.235 4.875 4.640 -0.000 0.000 0.223 65 D C -0.334 175.970 176.300 0.007 0.000 1.240 65 D CA -0.744 53.257 54.000 0.002 0.000 0.801 65 D CB 1.706 42.507 40.800 0.002 0.000 1.556 65 D HN 0.195 nan 8.370 nan 0.000 0.462 66 E N 0.765 120.971 120.200 0.010 0.000 2.447 66 E HA 0.676 5.026 4.350 -0.000 0.000 0.251 66 E C 0.805 177.416 176.600 0.018 0.000 0.910 66 E CA -0.144 56.262 56.400 0.010 0.000 0.841 66 E CB 0.412 30.118 29.700 0.010 0.000 1.403 66 E HN 1.098 nan 8.360 nan 0.000 0.400 67 G N -0.326 108.486 108.800 0.021 0.000 2.498 67 G HA2 -0.168 3.792 3.960 -0.000 0.000 0.245 67 G HA3 -0.168 3.792 3.960 -0.000 0.000 0.245 67 G C -0.707 174.208 174.900 0.025 0.000 1.204 67 G CA 0.087 45.207 45.100 0.033 0.000 0.933 67 G HN 0.554 nan 8.290 nan 0.000 0.574 68 L N 0.597 121.845 121.223 0.041 0.000 2.323 68 L HA 0.611 4.951 4.340 -0.000 0.000 0.265 68 L C -0.949 175.956 176.870 0.058 0.000 1.012 68 L CA -1.044 53.818 54.840 0.037 0.000 0.820 68 L CB 2.113 44.208 42.059 0.059 0.000 1.334 68 L HN 0.503 nan 8.230 nan 0.000 0.427 69 D N 2.246 122.672 120.400 0.042 0.000 2.256 69 D HA 0.487 5.127 4.640 -0.000 0.000 0.246 69 D C -0.628 175.825 176.300 0.256 0.000 1.042 69 D CA -0.179 53.902 54.000 0.134 0.000 0.841 69 D CB 2.776 43.652 40.800 0.127 0.000 1.223 69 D HN 0.135 nan 8.370 nan 0.000 0.470 70 I N 1.923 122.662 120.570 0.282 0.000 2.390 70 I HA 0.091 4.261 4.170 -0.000 0.000 0.283 70 I C 0.161 176.427 176.117 0.249 0.000 1.016 70 I CA -0.419 61.029 61.300 0.247 0.000 1.151 70 I CB 1.101 39.199 38.000 0.164 0.000 1.293 70 I HN 0.333 nan 8.210 nan 0.000 0.458 71 H N 7.525 126.665 119.070 0.117 0.000 2.864 71 H HA 0.408 4.964 4.556 0.000 0.000 0.281 71 H C -0.949 174.227 175.328 -0.254 0.000 1.093 71 H CA -0.321 55.642 56.048 -0.142 0.000 1.453 71 H CB 1.317 30.844 29.762 -0.390 0.000 1.462 71 H HN 0.607 nan 8.280 nan 0.000 0.480 72 I N 4.307 124.699 120.570 -0.295 0.000 2.378 72 I HA 0.229 4.399 4.170 -0.000 0.000 0.291 72 I C -1.046 174.692 176.117 -0.633 0.000 0.992 72 I CA -0.343 60.641 61.300 -0.526 0.000 1.154 72 I CB 1.496 39.262 38.000 -0.390 0.000 1.315 72 I HN 0.402 nan 8.210 nan 0.000 0.448 73 S N 6.388 121.543 115.700 -0.908 0.000 2.745 73 S HA 0.834 5.304 4.470 -0.000 0.000 0.283 73 S C -0.712 173.584 174.600 -0.507 0.000 1.170 73 S CA -0.291 57.478 58.200 -0.718 0.000 1.119 73 S CB 0.825 63.473 63.200 -0.920 0.000 1.035 73 S HN 0.840 nan 8.310 nan 0.000 0.483 74 A N 4.072 126.701 122.820 -0.318 0.000 2.430 74 A HA 0.916 5.236 4.320 -0.000 0.000 0.300 74 A C -0.454 177.049 177.584 -0.134 0.000 1.124 74 A CA -0.893 51.016 52.037 -0.214 0.000 0.766 74 A CB 1.266 20.129 19.000 -0.228 0.000 1.328 74 A HN 0.859 nan 8.150 nan 0.000 0.424 75 N N -1.563 117.084 118.700 -0.088 0.000 3.278 75 N HA 0.425 5.165 4.740 -0.000 0.000 0.307 75 N C -0.535 174.951 175.510 -0.040 0.000 1.551 75 N CA -0.112 52.905 53.050 -0.056 0.000 0.794 75 N CB 1.198 39.665 38.487 -0.033 0.000 1.770 75 N HN 0.917 nan 8.380 nan 0.000 0.612 76 S N -0.878 114.807 115.700 -0.025 0.000 3.641 76 S HA -0.150 4.320 4.470 -0.000 0.000 0.346 76 S C -0.139 174.453 174.600 -0.014 0.000 1.074 76 S CA 0.458 58.651 58.200 -0.013 0.000 1.026 76 S CB -2.040 61.158 63.200 -0.004 0.000 0.908 76 S HN 0.452 nan 8.310 nan 0.000 0.479 77 L N 0.264 121.473 121.223 -0.024 0.000 2.332 77 L HA 0.516 4.856 4.340 -0.000 0.000 0.269 77 L C 1.114 177.976 176.870 -0.014 0.000 1.016 77 L CA -0.987 53.839 54.840 -0.023 0.000 0.809 77 L CB 0.742 42.774 42.059 -0.045 0.000 1.280 77 L HN 0.141 nan 8.230 nan 0.000 0.447 78 R N 2.085 122.582 120.500 -0.005 0.000 2.399 78 R HA 0.141 4.481 4.340 -0.000 0.000 0.324 78 R C -2.314 173.982 176.300 -0.006 0.000 1.030 78 R CA -1.397 54.703 56.100 -0.001 0.000 0.984 78 R CB 0.369 30.674 30.300 0.008 0.000 0.961 78 R HN 0.209 nan 8.270 nan 0.000 0.433 79 P HA -0.021 nan 4.420 nan 0.000 0.266 79 P C 0.448 177.744 177.300 -0.006 0.000 1.195 79 P CA 0.726 63.820 63.100 -0.009 0.000 0.768 79 P CB 0.677 32.373 31.700 -0.007 0.000 0.838 80 G N 1.627 110.422 108.800 -0.009 0.000 2.205 80 G HA2 -0.296 3.664 3.960 -0.000 0.000 0.269 80 G HA3 -0.296 3.664 3.960 -0.000 0.000 0.269 80 G C 0.589 175.487 174.900 -0.003 0.000 0.977 80 G CA 0.332 45.429 45.100 -0.006 0.000 0.652 80 G HN 0.879 nan 8.290 nan 0.000 0.539 81 A N -0.354 122.464 122.820 -0.003 0.000 2.448 81 A HA 0.629 4.949 4.320 -0.000 0.000 0.239 81 A C 0.827 178.413 177.584 0.004 0.000 1.080 81 A CA 1.176 53.215 52.037 0.003 0.000 0.779 81 A CB 0.616 19.620 19.000 0.007 0.000 1.026 81 A HN 1.466 nan 8.150 nan 0.000 0.499 82 S N 0.636 116.343 115.700 0.012 0.000 2.474 82 S HA 0.624 5.094 4.470 -0.000 0.000 0.321 82 S C -0.836 173.786 174.600 0.037 0.000 1.080 82 S CA -0.549 57.663 58.200 0.020 0.000 1.106 82 S CB -0.373 62.835 63.200 0.013 0.000 0.984 82 S HN 0.515 nan 8.310 nan 0.000 0.464 83 L N 4.072 125.326 121.223 0.051 0.000 2.385 83 L HA 0.603 4.943 4.340 -0.000 0.000 0.273 83 L C 0.997 177.950 176.870 0.139 0.000 0.990 83 L CA -1.142 53.747 54.840 0.082 0.000 0.821 83 L CB 1.823 43.913 42.059 0.050 0.000 1.279 83 L HN 0.749 nan 8.230 nan 0.000 0.412 84 G N 1.414 110.328 108.800 0.190 0.000 2.554 84 G HA2 0.305 4.265 3.960 -0.000 0.000 0.238 84 G HA3 0.305 4.265 3.960 -0.000 0.000 0.238 84 G C -1.265 173.814 174.900 0.299 0.000 1.259 84 G CA 0.222 45.455 45.100 0.222 0.000 0.843 84 G HN 0.412 nan 8.290 nan 0.000 0.582 85 F N 1.769 121.596 119.950 -0.205 0.000 2.749 85 F HA 0.452 4.979 4.527 -0.000 0.000 0.339 85 F C -1.143 174.414 175.800 -0.405 0.000 1.211 85 F CA -1.107 56.815 58.000 -0.130 0.000 1.099 85 F CB 0.832 39.828 39.000 -0.007 0.000 1.359 85 F HN 0.657 nan 8.300 nan 0.000 0.549 86 H N 4.835 123.908 119.070 0.004 0.000 2.980 86 H HA 0.628 5.184 4.556 -0.000 0.000 0.367 86 H C -0.832 174.419 175.328 -0.128 0.000 1.206 86 H CA -1.047 54.897 56.048 -0.174 0.000 1.126 86 H CB 1.995 31.540 29.762 -0.362 0.000 1.838 86 H HN 0.455 nan 8.280 nan 0.000 0.552 87 I N 2.819 123.347 120.570 -0.070 0.000 2.337 87 I HA 0.134 4.304 4.170 -0.000 0.000 0.291 87 I C 0.191 176.309 176.117 0.002 0.000 1.046 87 I CA -0.021 61.158 61.300 -0.201 0.000 1.324 87 I CB 0.146 37.951 38.000 -0.325 0.000 1.409 87 I HN 0.456 nan 8.210 nan 0.000 0.494 88 H N 5.170 124.147 119.070 -0.154 0.000 2.508 88 H HA 0.149 4.705 4.556 -0.000 0.000 0.344 88 H C 0.406 175.712 175.328 -0.036 0.000 1.192 88 H CA -0.565 55.473 56.048 -0.016 0.000 1.290 88 H CB 1.845 31.625 29.762 0.030 0.000 1.571 88 H HN 0.633 nan 8.280 nan 0.000 0.555 89 E N 0.860 121.146 120.200 0.144 0.000 2.489 89 E HA 0.018 4.368 4.350 -0.000 0.000 0.193 89 E C -0.053 176.581 176.600 0.057 0.000 1.057 89 E CA 0.389 56.870 56.400 0.135 0.000 0.866 89 E CB 0.534 30.328 29.700 0.157 0.000 0.916 89 E HN 0.153 nan 8.360 nan 0.000 0.500 90 K N 1.232 121.659 120.400 0.046 0.000 2.450 90 K HA 0.256 4.576 4.320 -0.000 0.000 0.257 90 K C -0.496 176.100 176.600 -0.008 0.000 0.953 90 K CA -0.551 55.749 56.287 0.022 0.000 0.844 90 K CB 1.750 34.277 32.500 0.044 0.000 1.103 90 K HN 0.161 nan 8.250 nan 0.000 0.429 91 G N 1.831 110.612 108.800 -0.031 0.000 2.924 91 G HA2 0.083 4.043 3.960 -0.000 0.000 0.273 91 G HA3 0.083 4.043 3.960 -0.000 0.000 0.273 91 G C -0.163 174.732 174.900 -0.008 0.000 0.734 91 G CA 0.232 45.309 45.100 -0.038 0.000 2.065 91 G HN 0.324 nan 8.290 nan 0.000 0.580 92 S N -0.012 115.687 115.700 -0.001 0.000 2.584 92 S HA 0.341 4.811 4.470 -0.000 0.000 0.280 92 S C -0.947 173.681 174.600 0.048 0.000 1.162 92 S CA -0.649 57.568 58.200 0.028 0.000 0.951 92 S CB 0.743 63.966 63.200 0.039 0.000 1.108 92 S HN 0.347 nan 8.310 nan 0.000 0.464 93 c N 5.220 123.867 118.600 0.078 0.000 2.816 93 c HA 0.533 5.103 4.570 -0.000 0.000 0.255 93 c C -0.242 174.075 174.090 0.378 0.000 1.141 93 c CA -0.541 55.879 56.329 0.152 0.000 1.554 93 c CB -0.623 41.849 42.510 -0.063 0.000 1.778 93 c HN 0.704 nan 8.230 nan 0.000 0.429 94 V N 3.644 123.786 119.914 0.380 0.000 2.383 94 V HA 0.360 4.480 4.120 -0.000 0.000 0.275 94 V C 0.576 176.656 176.094 -0.022 0.000 1.036 94 V CA -0.481 61.927 62.300 0.180 0.000 0.889 94 V CB 0.749 32.624 31.823 0.087 0.000 0.985 94 V HN 0.715 nan 8.190 nan 0.000 0.459 95 R N 5.589 126.037 120.500 -0.087 0.000 2.734 95 R HA 0.179 4.519 4.340 -0.000 0.000 0.266 95 R C -1.350 174.810 176.300 -0.234 0.000 1.044 95 R CA -0.801 55.118 56.100 -0.301 0.000 1.128 95 R CB 0.446 30.670 30.300 -0.127 0.000 1.010 95 R HN 0.557 nan 8.270 nan 0.000 0.461 96 P HA -0.019 nan 4.420 nan 0.000 0.257 96 P C -0.151 176.751 177.300 -0.665 0.000 1.241 96 P CA 0.774 63.638 63.100 -0.394 0.000 0.816 96 P CB 0.364 31.938 31.700 -0.210 0.000 1.150 97 D N -1.388 118.664 120.400 -0.579 0.000 2.449 97 D HA -0.041 4.599 4.640 -0.000 0.000 0.210 97 D C 0.230 176.372 176.300 -0.264 0.000 1.094 97 D CA -0.211 53.563 54.000 -0.377 0.000 0.846 97 D CB -0.180 40.527 40.800 -0.156 0.000 1.003 97 D HN -0.061 nan 8.370 nan 0.000 0.504 98 F N 1.248 121.187 119.950 -0.017 0.000 3.006 98 F HA -0.207 4.320 4.527 0.000 0.000 0.289 98 F C 1.215 177.006 175.800 -0.015 0.000 0.772 98 F CA 0.315 58.296 58.000 -0.032 0.000 1.162 98 F CB -2.568 36.386 39.000 -0.076 0.000 1.382 98 F HN 0.072 nan 8.300 nan 0.000 0.406 99 E N -0.062 120.209 120.200 0.118 0.000 2.331 99 E HA -0.136 4.214 4.350 -0.000 0.000 0.199 99 E C 0.816 177.481 176.600 0.108 0.000 1.008 99 E CA 1.210 57.673 56.400 0.105 0.000 0.843 99 E CB -0.110 29.624 29.700 0.057 0.000 0.761 99 E HN 0.465 nan 8.360 nan 0.000 0.507 100 S N 0.137 115.905 115.700 0.114 0.000 2.891 100 S HA 0.583 5.053 4.470 -0.000 0.000 0.186 100 S C -0.178 174.479 174.600 0.094 0.000 1.401 100 S CA -0.593 57.661 58.200 0.089 0.000 1.035 100 S CB 1.272 64.517 63.200 0.074 0.000 1.293 100 S HN 0.230 nan 8.310 nan 0.000 0.493 101 A N 2.164 125.035 122.820 0.085 0.000 3.837 101 A HA 1.017 5.337 4.320 -0.000 0.000 0.159 101 A C 0.776 178.447 177.584 0.144 0.000 1.157 101 A CA -0.274 51.825 52.037 0.104 0.000 0.890 101 A CB -0.295 18.753 19.000 0.079 0.000 1.553 101 A HN 0.640 nan 8.150 nan 0.000 0.642 102 G N -1.907 107.025 108.800 0.219 0.000 3.022 102 G HA2 0.557 4.517 3.960 -0.000 0.000 0.157 102 G HA3 0.557 4.517 3.960 -0.000 0.000 0.157 102 G C 0.578 175.636 174.900 0.263 0.000 1.468 102 G CA -0.152 45.054 45.100 0.177 0.000 1.058 102 G HN 2.295 nan 8.290 nan 0.000 0.581 103 G N -0.844 108.008 108.800 0.087 0.000 3.292 103 G HA2 -0.130 3.830 3.960 -0.000 0.000 0.636 103 G HA3 -0.130 3.830 3.960 -0.000 0.000 0.636 103 G C -0.352 174.460 174.900 -0.147 0.000 1.069 103 G CA -0.171 44.899 45.100 -0.051 0.000 0.890 103 G HN 0.838 nan 8.290 nan 0.000 0.427 104 H N 0.742 119.503 119.070 -0.514 0.000 2.764 104 H HA 0.243 4.799 4.556 -0.000 0.000 0.341 104 H C 0.815 175.944 175.328 -0.332 0.000 1.072 104 H CA -0.379 55.316 56.048 -0.588 0.000 1.444 104 H CB 0.939 30.283 29.762 -0.697 0.000 1.458 104 H HN 0.496 nan 8.280 nan 0.000 0.572 105 F N 3.876 123.718 119.950 -0.181 0.000 2.546 105 F HA -0.097 4.430 4.527 -0.000 0.000 0.388 105 F C 0.345 176.078 175.800 -0.112 0.000 1.051 105 F CA 0.119 58.041 58.000 -0.131 0.000 1.130 105 F CB 0.077 39.007 39.000 -0.117 0.000 1.044 105 F HN 0.504 nan 8.300 nan 0.000 0.553 106 N N 7.965 126.321 118.700 -0.573 0.000 2.664 106 N HA 0.255 4.995 4.740 -0.000 0.000 0.287 106 N C -1.931 173.302 175.510 -0.462 0.000 1.869 106 N CA -1.473 51.309 53.050 -0.447 0.000 0.832 106 N CB 0.393 38.707 38.487 -0.287 0.000 1.293 106 N HN 0.269 nan 8.380 nan 0.000 0.498 107 P HA -0.085 nan 4.420 nan 0.000 0.222 107 P C 0.852 178.003 177.300 -0.248 0.000 1.147 107 P CA 0.465 63.301 63.100 -0.439 0.000 0.790 107 P CB 0.674 32.076 31.700 -0.496 0.000 0.780 108 L N -0.561 120.519 121.223 -0.238 0.000 2.628 108 L HA 0.254 4.594 4.340 -0.000 0.000 0.229 108 L C 0.354 177.155 176.870 -0.116 0.000 1.137 108 L CA -0.031 54.718 54.840 -0.151 0.000 0.909 108 L CB -1.745 40.227 42.059 -0.146 0.000 1.137 108 L HN -0.053 nan 8.230 nan 0.000 0.470 109 N N 0.154 118.785 118.700 -0.116 0.000 2.727 109 N HA -0.259 4.481 4.740 -0.000 0.000 0.249 109 N C -0.111 175.375 175.510 -0.040 0.000 1.048 109 N CA 0.831 53.838 53.050 -0.071 0.000 0.714 109 N CB -0.630 37.819 38.487 -0.064 0.000 0.959 109 N HN 0.408 nan 8.380 nan 0.000 0.544 110 K N -0.043 120.341 120.400 -0.028 0.000 2.240 110 K HA 0.384 4.704 4.320 -0.000 0.000 0.237 110 K C 0.461 177.064 176.600 0.006 0.000 1.027 110 K CA -0.758 55.509 56.287 -0.034 0.000 0.937 110 K CB 0.828 33.271 32.500 -0.094 0.000 1.171 110 K HN 0.203 nan 8.250 nan 0.000 0.479 111 E N 0.202 120.356 120.200 -0.077 0.000 2.622 111 E HA 0.044 4.394 4.350 -0.000 0.000 0.255 111 E C -0.749 175.528 176.600 -0.538 0.000 1.313 111 E CA -0.375 55.946 56.400 -0.133 0.000 1.011 111 E CB 0.458 30.115 29.700 -0.072 0.000 1.173 111 E HN 0.362 nan 8.360 nan 0.000 0.601 112 H N -0.785 117.917 119.070 -0.613 0.000 2.548 112 H HA 0.447 5.003 4.556 0.000 0.000 0.331 112 H C -0.316 174.826 175.328 -0.309 0.000 1.093 112 H CA 0.951 56.571 56.048 -0.713 0.000 1.367 112 H CB 0.596 30.183 29.762 -0.291 0.000 1.455 112 H HN 0.555 nan 8.280 nan 0.000 0.519 113 G N 3.664 111.873 108.800 -0.985 0.000 3.014 113 G HA2 -0.181 3.779 3.960 -0.000 0.000 0.683 113 G HA3 -0.181 3.779 3.960 -0.000 0.000 0.683 113 G C 0.136 174.824 174.900 -0.353 0.000 1.271 113 G CA -0.287 44.403 45.100 -0.684 0.000 0.843 113 G HN 0.624 nan 8.290 nan 0.000 0.612 114 F N 0.811 120.611 119.950 -0.250 0.000 2.120 114 F HA -0.130 4.397 4.527 0.000 0.000 0.300 114 F C 2.323 178.031 175.800 -0.152 0.000 1.095 114 F CA 1.405 59.212 58.000 -0.321 0.000 1.249 114 F CB 0.068 38.787 39.000 -0.469 0.000 0.995 114 F HN 0.428 nan 8.300 nan 0.000 0.480 115 N N -0.161 118.622 118.700 0.139 0.000 2.322 115 N HA -0.040 4.700 4.740 -0.000 0.000 0.194 115 N C -0.233 175.316 175.510 0.064 0.000 1.126 115 N CA 0.173 53.290 53.050 0.111 0.000 0.845 115 N CB -0.404 38.177 38.487 0.157 0.000 0.976 115 N HN 0.124 nan 8.380 nan 0.000 0.475 116 N N 1.787 120.508 118.700 0.036 0.000 2.419 116 N HA 0.184 4.924 4.740 -0.000 0.000 0.264 116 N C -1.827 173.696 175.510 0.023 0.000 1.031 116 N CA -1.648 51.413 53.050 0.017 0.000 0.951 116 N CB 1.892 40.368 38.487 -0.017 0.000 1.101 116 N HN -0.112 nan 8.380 nan 0.000 0.488 117 P HA -0.012 nan 4.420 nan 0.000 0.220 117 P C 0.893 178.203 177.300 0.018 0.000 1.148 117 P CA 0.922 64.036 63.100 0.023 0.000 0.803 117 P CB 0.301 32.011 31.700 0.017 0.000 0.782 118 M N -1.513 118.089 119.600 0.004 0.000 2.495 118 M HA 0.254 4.734 4.480 -0.000 0.000 0.237 118 M C 1.093 177.377 176.300 -0.028 0.000 1.131 118 M CA -0.127 55.167 55.300 -0.010 0.000 1.032 118 M CB -0.728 31.864 32.600 -0.014 0.000 1.513 118 M HN -0.162 nan 8.290 nan 0.000 0.488 119 G N -1.590 107.199 108.800 -0.019 0.000 3.194 119 G HA2 0.261 4.221 3.960 -0.000 0.000 0.160 119 G HA3 0.261 4.221 3.960 -0.000 0.000 0.160 119 G C -0.778 174.112 174.900 -0.018 0.000 1.267 119 G CA -0.657 44.399 45.100 -0.074 0.000 0.962 119 G HN 0.565 nan 8.290 nan 0.000 0.612 120 H N -1.015 117.949 119.070 -0.176 0.000 3.001 120 H HA 0.205 4.761 4.556 -0.000 0.000 0.334 120 H C -0.224 175.032 175.328 -0.120 0.000 1.034 120 H CA -0.181 55.712 56.048 -0.259 0.000 1.420 120 H CB -0.284 29.371 29.762 -0.179 0.000 1.405 120 H HN 0.515 nan 8.280 nan 0.000 0.593 121 H N 2.510 121.507 119.070 -0.123 0.000 3.034 121 H HA 0.091 4.647 4.556 -0.000 0.000 0.324 121 H C 1.138 176.407 175.328 -0.098 0.000 1.015 121 H CA -0.130 55.850 56.048 -0.114 0.000 1.429 121 H CB 0.963 30.726 29.762 0.002 0.000 1.429 121 H HN 0.911 nan 8.280 nan 0.000 0.585 122 A N 3.718 126.520 122.820 -0.029 0.000 2.032 122 A HA -0.185 4.135 4.320 -0.000 0.000 0.221 122 A C 2.423 180.131 177.584 0.206 0.000 1.165 122 A CA 1.731 53.788 52.037 0.033 0.000 0.645 122 A CB -0.691 18.275 19.000 -0.057 0.000 0.807 122 A HN 0.879 nan 8.150 nan 0.000 0.453 123 G N -0.987 107.946 108.800 0.221 0.000 3.088 123 G HA2 0.205 4.165 3.960 -0.000 0.000 0.212 123 G HA3 0.205 4.165 3.960 -0.000 0.000 0.212 123 G C -0.360 174.607 174.900 0.111 0.000 1.173 123 G CA -0.033 45.180 45.100 0.188 0.000 0.779 123 G HN 0.342 nan 8.290 nan 0.000 0.540 124 D N 0.807 121.294 120.400 0.145 0.000 2.348 124 D HA 0.408 5.048 4.640 -0.000 0.000 0.253 124 D C 0.341 176.730 176.300 0.149 0.000 1.161 124 D CA 0.277 54.320 54.000 0.071 0.000 0.876 124 D CB 1.656 42.274 40.800 -0.303 0.000 1.160 124 D HN 0.068 nan 8.370 nan 0.000 0.459 125 L N 3.265 124.547 121.223 0.098 0.000 2.303 125 L HA 0.517 4.857 4.340 -0.000 0.000 0.266 125 L C -2.242 174.823 176.870 0.324 0.000 1.011 125 L CA -2.251 52.717 54.840 0.213 0.000 0.818 125 L CB 1.558 43.586 42.059 -0.052 0.000 1.326 125 L HN 0.075 nan 8.230 nan 0.000 0.435 126 P HA 0.068 nan 4.420 nan 0.000 0.270 126 P C -1.071 176.488 177.300 0.432 0.000 1.223 126 P CA -0.272 63.065 63.100 0.396 0.000 0.785 126 P CB 0.261 32.093 31.700 0.221 0.000 0.923 127 N N 0.396 119.396 118.700 0.501 0.000 2.407 127 N HA 0.048 4.788 4.740 -0.000 0.000 0.250 127 N C -0.357 175.271 175.510 0.198 0.000 1.236 127 N CA -0.158 53.077 53.050 0.307 0.000 0.879 127 N CB -0.098 38.514 38.487 0.207 0.000 1.088 127 N HN 0.307 nan 8.380 nan 0.000 0.450 128 L N 1.857 123.142 121.223 0.104 0.000 2.326 128 L HA 0.223 4.563 4.340 -0.000 0.000 0.278 128 L C -0.005 176.863 176.870 -0.004 0.000 1.092 128 L CA -0.378 54.456 54.840 -0.011 0.000 0.810 128 L CB 0.707 42.660 42.059 -0.178 0.000 1.153 128 L HN 0.491 nan 8.230 nan 0.000 0.439 129 E N 2.297 122.489 120.200 -0.013 0.000 2.109 129 E HA 0.344 4.694 4.350 -0.000 0.000 0.278 129 E C -0.885 175.695 176.600 -0.033 0.000 0.954 129 E CA -0.523 55.871 56.400 -0.011 0.000 0.779 129 E CB 1.529 31.230 29.700 0.001 0.000 1.093 129 E HN 0.185 nan 8.360 nan 0.000 0.401 130 V N 3.133 123.028 119.914 -0.031 0.000 2.530 130 V HA 0.370 4.490 4.120 -0.000 0.000 0.282 130 V C 1.220 177.297 176.094 -0.028 0.000 1.048 130 V CA -0.390 61.888 62.300 -0.038 0.000 0.997 130 V CB 1.208 33.011 31.823 -0.034 0.000 0.987 130 V HN 0.832 nan 8.190 nan 0.000 0.477 131 G N 2.847 111.628 108.800 -0.032 0.000 2.647 131 G HA2 0.331 4.291 3.960 -0.000 0.000 0.271 131 G HA3 0.331 4.291 3.960 -0.000 0.000 0.271 131 G C 1.127 176.016 174.900 -0.018 0.000 1.300 131 G CA 0.170 45.256 45.100 -0.023 0.000 0.997 131 G HN 1.009 nan 8.290 nan 0.000 0.533 132 A N -0.855 121.957 122.820 -0.014 0.000 1.845 132 A HA -0.033 4.287 4.320 -0.000 0.000 0.215 132 A C 2.048 179.625 177.584 -0.011 0.000 1.195 132 A CA 2.211 54.242 52.037 -0.010 0.000 0.616 132 A CB -0.833 18.162 19.000 -0.008 0.000 0.832 132 A HN 0.669 nan 8.150 nan 0.000 0.443 133 D N -1.600 118.793 120.400 -0.013 0.000 5.445 133 D HA -0.325 4.315 4.640 -0.000 0.000 0.419 133 D C 1.456 177.746 176.300 -0.018 0.000 1.719 133 D CA 3.690 57.680 54.000 -0.016 0.000 1.134 133 D CB -1.055 39.732 40.800 -0.022 0.000 0.351 133 D HN 1.318 nan 8.370 nan 0.000 0.986 134 G N -0.849 107.938 108.800 -0.022 0.000 2.157 134 G HA2 -0.325 3.635 3.960 -0.000 0.000 0.248 134 G HA3 -0.325 3.635 3.960 -0.000 0.000 0.248 134 G C 0.116 174.992 174.900 -0.040 0.000 0.979 134 G CA 0.807 45.891 45.100 -0.025 0.000 0.650 134 G HN 0.553 nan 8.290 nan 0.000 0.529 135 K N -0.515 119.858 120.400 -0.045 0.000 2.267 135 K HA 0.775 5.095 4.320 -0.000 0.000 0.246 135 K C -0.886 175.666 176.600 -0.079 0.000 0.954 135 K CA -0.884 55.364 56.287 -0.064 0.000 0.824 135 K CB 3.260 35.728 32.500 -0.053 0.000 1.167 135 K HN 0.299 nan 8.250 nan 0.000 0.431 136 V N 1.492 121.336 119.914 -0.116 0.000 2.709 136 V HA 0.418 4.538 4.120 -0.000 0.000 0.308 136 V C -1.808 174.189 176.094 -0.162 0.000 1.062 136 V CA -0.343 61.876 62.300 -0.135 0.000 0.901 136 V CB 1.863 33.581 31.823 -0.174 0.000 1.003 136 V HN 0.849 nan 8.190 nan 0.000 0.425 137 D N 4.674 125.000 120.400 -0.123 0.000 2.381 137 D HA 0.464 5.104 4.640 -0.000 0.000 0.245 137 D C -0.994 175.274 176.300 -0.053 0.000 1.297 137 D CA 0.120 54.053 54.000 -0.111 0.000 0.931 137 D CB 1.452 42.210 40.800 -0.070 0.000 1.334 137 D HN 0.738 nan 8.370 nan 0.000 0.535 138 V N -0.343 119.544 119.914 -0.046 0.000 3.181 138 V HA 0.740 4.860 4.120 -0.000 0.000 0.308 138 V C -0.965 175.158 176.094 0.048 0.000 1.214 138 V CA -0.955 61.341 62.300 -0.006 0.000 1.053 138 V CB 2.060 33.873 31.823 -0.016 0.000 1.069 138 V HN 0.119 nan 8.190 nan 0.000 0.441 139 I N 2.701 123.292 120.570 0.035 0.000 2.389 139 I HA 0.606 4.776 4.170 -0.000 0.000 0.288 139 I C 0.102 176.281 176.117 0.104 0.000 0.999 139 I CA -0.310 61.038 61.300 0.080 0.000 1.129 139 I CB 1.694 39.718 38.000 0.040 0.000 1.288 139 I HN 0.578 nan 8.210 nan 0.000 0.444 140 M N 4.960 124.648 119.600 0.148 0.000 2.404 140 M HA 0.374 4.854 4.480 -0.000 0.000 0.338 140 M C -0.188 176.199 176.300 0.145 0.000 1.150 140 M CA -0.559 54.829 55.300 0.147 0.000 1.016 140 M CB 1.697 34.422 32.600 0.208 0.000 1.672 140 M HN 0.521 nan 8.290 nan 0.000 0.448 141 N N 1.642 120.403 118.700 0.101 0.000 2.419 141 N HA 0.422 5.162 4.740 -0.000 0.000 0.264 141 N C -1.354 174.208 175.510 0.087 0.000 1.031 141 N CA -0.062 53.040 53.050 0.087 0.000 0.951 141 N CB 1.319 39.837 38.487 0.051 0.000 1.101 141 N HN 0.808 nan 8.380 nan 0.000 0.488 142 A N 5.551 128.435 122.820 0.106 0.000 2.736 142 A HA 0.355 4.675 4.320 -0.000 0.000 0.335 142 A C -1.552 176.092 177.584 0.101 0.000 1.446 142 A CA -1.383 50.724 52.037 0.116 0.000 1.028 142 A CB 0.485 19.566 19.000 0.135 0.000 1.154 142 A HN 0.625 nan 8.150 nan 0.000 0.507 143 P HA -0.076 nan 4.420 nan 0.000 0.226 143 P C 0.035 177.384 177.300 0.082 0.000 1.153 143 P CA 1.110 64.252 63.100 0.071 0.000 0.777 143 P CB 0.322 32.054 31.700 0.054 0.000 0.794 144 D N -0.074 120.393 120.400 0.112 0.000 2.643 144 D HA 0.102 4.742 4.640 -0.000 0.000 0.244 144 D C 0.539 176.927 176.300 0.148 0.000 1.257 144 D CA 0.362 54.426 54.000 0.107 0.000 0.831 144 D CB 0.656 41.511 40.800 0.091 0.000 1.043 144 D HN 0.260 nan 8.370 nan 0.000 0.488 145 T N -3.437 111.194 114.554 0.128 0.000 2.907 145 T HA 0.719 5.069 4.350 -0.000 0.000 0.290 145 T C -0.189 174.551 174.700 0.066 0.000 1.066 145 T CA -0.800 61.374 62.100 0.124 0.000 1.012 145 T CB 2.921 71.832 68.868 0.072 0.000 1.184 145 T HN -0.138 nan 8.240 nan 0.000 0.522 146 S N -1.043 114.672 115.700 0.025 0.000 2.611 146 S HA 0.584 5.054 4.470 -0.000 0.000 0.268 146 S C -0.603 173.973 174.600 -0.039 0.000 1.156 146 S CA -0.806 57.398 58.200 0.007 0.000 0.817 146 S CB 1.205 64.422 63.200 0.028 0.000 1.122 146 S HN 0.755 nan 8.310 nan 0.000 0.466 147 L N 1.041 122.245 121.223 -0.032 0.000 2.920 147 L HA 0.369 4.709 4.340 -0.000 0.000 0.257 147 L C 0.152 177.007 176.870 -0.025 0.000 1.150 147 L CA -0.195 54.608 54.840 -0.061 0.000 0.959 147 L CB 0.157 42.178 42.059 -0.064 0.000 1.321 147 L HN 0.339 nan 8.230 nan 0.000 0.555 148 K N 2.635 123.033 120.400 -0.004 0.000 2.451 148 K HA 0.104 4.424 4.320 -0.000 0.000 0.280 148 K C 0.014 176.617 176.600 0.006 0.000 1.020 148 K CA 0.063 56.354 56.287 0.007 0.000 1.008 148 K CB 0.623 33.130 32.500 0.012 0.000 0.917 148 K HN -0.020 nan 8.250 nan 0.000 0.478 149 K N 0.429 120.834 120.400 0.008 0.000 2.414 149 K HA 0.011 4.331 4.320 -0.000 0.000 0.272 149 K C 1.131 177.738 176.600 0.012 0.000 0.993 149 K CA 0.767 57.059 56.287 0.009 0.000 0.964 149 K CB 0.435 32.941 32.500 0.010 0.000 0.925 149 K HN 0.905 nan 8.250 nan 0.000 0.487 150 G N 1.132 109.940 108.800 0.013 0.000 2.189 150 G HA2 -0.287 3.673 3.960 -0.000 0.000 0.267 150 G HA3 -0.287 3.673 3.960 -0.000 0.000 0.267 150 G C 0.301 175.213 174.900 0.019 0.000 0.975 150 G CA 0.746 45.855 45.100 0.015 0.000 0.644 150 G HN 0.570 nan 8.290 nan 0.000 0.537 151 S N 0.465 116.179 115.700 0.024 0.000 2.545 151 S HA 0.491 4.961 4.470 -0.000 0.000 0.275 151 S C 1.797 176.429 174.600 0.053 0.000 1.299 151 S CA 0.392 58.612 58.200 0.034 0.000 1.048 151 S CB 0.714 63.935 63.200 0.035 0.000 0.938 151 S HN 0.536 nan 8.310 nan 0.000 0.496 152 K N 4.387 124.818 120.400 0.053 0.000 2.155 152 K HA 0.012 4.332 4.320 -0.000 0.000 0.203 152 K C 1.421 178.110 176.600 0.148 0.000 1.052 152 K CA 1.070 57.396 56.287 0.065 0.000 0.948 152 K CB -0.378 32.130 32.500 0.015 0.000 0.728 152 K HN 0.609 nan 8.250 nan 0.000 0.448 153 L N 1.419 122.733 121.223 0.152 0.000 2.478 153 L HA 0.018 4.358 4.340 -0.000 0.000 0.223 153 L C 0.691 177.730 176.870 0.281 0.000 1.140 153 L CA -0.283 54.723 54.840 0.276 0.000 0.842 153 L CB -0.915 41.238 42.059 0.157 0.000 0.953 153 L HN 0.152 nan 8.230 nan 0.000 0.452 154 N N 1.978 120.762 118.700 0.140 0.000 2.256 154 N HA -0.139 4.601 4.740 -0.000 0.000 0.277 154 N C 0.928 176.368 175.510 -0.116 0.000 1.362 154 N CA 0.336 53.396 53.050 0.017 0.000 0.861 154 N CB 0.440 38.938 38.487 0.017 0.000 1.136 154 N HN 0.348 nan 8.380 nan 0.000 0.492 155 I N 0.957 121.340 120.570 -0.312 0.000 3.603 155 I HA 0.224 4.394 4.170 -0.000 0.000 0.297 155 I C 0.287 176.190 176.117 -0.357 0.000 1.269 155 I CA -0.041 60.895 61.300 -0.607 0.000 1.361 155 I CB 0.176 37.767 38.000 -0.681 0.000 1.063 155 I HN 0.270 nan 8.210 nan 0.000 0.448 156 L N 4.123 125.209 121.223 -0.228 0.000 2.265 156 L HA 0.401 4.741 4.340 -0.000 0.000 0.288 156 L C -1.057 175.750 176.870 -0.106 0.000 1.058 156 L CA -0.082 54.657 54.840 -0.168 0.000 0.809 156 L CB 0.677 42.632 42.059 -0.173 0.000 1.179 156 L HN 0.476 nan 8.230 nan 0.000 0.429 157 D N 1.493 121.845 120.400 -0.080 0.000 2.865 157 D HA -0.013 4.627 4.640 -0.000 0.000 0.343 157 D C 0.384 176.669 176.300 -0.025 0.000 1.372 157 D CA -0.524 53.454 54.000 -0.037 0.000 0.862 157 D CB 0.810 41.600 40.800 -0.016 0.000 1.425 157 D HN 0.252 nan 8.370 nan 0.000 0.501 158 E N 0.041 120.236 120.200 -0.008 0.000 2.086 158 E HA -0.237 4.113 4.350 -0.000 0.000 0.200 158 E C 1.133 177.730 176.600 -0.005 0.000 1.012 158 E CA 2.283 58.681 56.400 -0.002 0.000 0.812 158 E CB -0.229 29.474 29.700 0.005 0.000 0.743 158 E HN 0.430 nan 8.360 nan 0.000 0.453 159 D N -0.872 119.524 120.400 -0.006 0.000 2.277 159 D HA 0.087 4.727 4.640 -0.000 0.000 0.208 159 D C 0.643 176.929 176.300 -0.023 0.000 0.962 159 D CA 1.152 55.148 54.000 -0.005 0.000 0.865 159 D CB -0.043 40.761 40.800 0.006 0.000 0.939 159 D HN 0.328 nan 8.370 nan 0.000 0.510 160 G N -0.542 108.229 108.800 -0.048 0.000 2.829 160 G HA2 -0.136 3.824 3.960 -0.000 0.000 0.628 160 G HA3 -0.136 3.824 3.960 -0.000 0.000 0.628 160 G C -0.434 174.389 174.900 -0.127 0.000 1.412 160 G CA -0.082 44.968 45.100 -0.082 0.000 0.864 160 G HN 0.258 nan 8.290 nan 0.000 0.544 161 S N -0.826 114.758 115.700 -0.193 0.000 2.634 161 S HA 0.947 5.417 4.470 -0.000 0.000 0.296 161 S C 0.170 174.619 174.600 -0.253 0.000 1.104 161 S CA 0.082 58.122 58.200 -0.267 0.000 0.920 161 S CB 2.019 64.927 63.200 -0.487 0.000 1.111 161 S HN 2.152 nan 8.310 nan 0.000 0.493 162 A N 1.024 123.691 122.820 -0.255 0.000 2.356 162 A HA 0.785 5.105 4.320 -0.000 0.000 0.310 162 A C -1.396 176.001 177.584 -0.312 0.000 1.075 162 A CA -0.593 51.313 52.037 -0.219 0.000 0.746 162 A CB 0.344 19.267 19.000 -0.128 0.000 1.221 162 A HN 0.586 nan 8.150 nan 0.000 0.443 163 F N 2.007 121.909 119.950 -0.079 0.000 2.421 163 F HA 0.503 5.030 4.527 -0.000 0.000 0.358 163 F C -0.002 175.758 175.800 -0.066 0.000 1.115 163 F CA 0.049 58.020 58.000 -0.047 0.000 1.160 163 F CB 0.973 39.995 39.000 0.037 0.000 1.123 163 F HN 0.289 nan 8.300 nan 0.000 0.508 164 I N 4.796 125.415 120.570 0.081 0.000 2.433 164 I HA 0.359 4.529 4.170 -0.000 0.000 0.292 164 I C -0.324 175.928 176.117 0.225 0.000 1.001 164 I CA -0.465 60.807 61.300 -0.046 0.000 1.119 164 I CB 1.646 39.363 38.000 -0.471 0.000 1.289 164 I HN 0.356 nan 8.210 nan 0.000 0.438 165 I N 5.466 126.120 120.570 0.140 0.000 2.336 165 I HA 0.319 4.489 4.170 -0.000 0.000 0.292 165 I C 0.125 176.283 176.117 0.070 0.000 0.991 165 I CA -0.552 60.858 61.300 0.182 0.000 1.227 165 I CB 0.539 38.560 38.000 0.035 0.000 1.366 165 I HN 0.482 nan 8.210 nan 0.000 0.466 166 H N 4.295 123.487 119.070 0.204 0.000 2.523 166 H HA 0.154 4.710 4.556 -0.000 0.000 0.345 166 H C 0.489 175.896 175.328 0.132 0.000 1.261 166 H CA -0.382 55.784 56.048 0.195 0.000 1.343 166 H CB 1.745 31.666 29.762 0.264 0.000 1.650 166 H HN 0.673 nan 8.280 nan 0.000 0.591 167 E N 0.318 120.669 120.200 0.252 0.000 2.230 167 E HA -0.022 4.328 4.350 -0.000 0.000 0.192 167 E C -0.173 176.496 176.600 0.114 0.000 0.987 167 E CA 0.567 57.053 56.400 0.144 0.000 0.841 167 E CB 0.478 30.247 29.700 0.116 0.000 0.783 167 E HN 0.494 nan 8.360 nan 0.000 0.481 168 Q N 0.181 120.057 119.800 0.127 0.000 2.495 168 Q HA 0.648 4.988 4.340 -0.000 0.000 0.283 168 Q C -1.003 175.049 176.000 0.088 0.000 1.097 168 Q CA -0.965 54.888 55.803 0.083 0.000 0.836 168 Q CB 1.676 30.451 28.738 0.061 0.000 1.426 168 Q HN 0.216 nan 8.270 nan 0.000 0.459 169 A N 0.951 123.801 122.820 0.049 0.000 2.425 169 A HA 0.116 4.436 4.320 -0.000 0.000 0.249 169 A C -0.399 177.196 177.584 0.017 0.000 1.084 169 A CA -0.195 51.860 52.037 0.030 0.000 0.781 169 A CB 0.159 19.152 19.000 -0.013 0.000 1.019 169 A HN 0.615 nan 8.150 nan 0.000 0.490 170 D N 0.676 121.093 120.400 0.028 0.000 2.350 170 D HA 0.145 4.785 4.640 -0.000 0.000 0.249 170 D C 0.082 176.293 176.300 -0.148 0.000 1.119 170 D CA -0.065 53.971 54.000 0.060 0.000 0.886 170 D CB 1.112 42.079 40.800 0.278 0.000 1.195 170 D HN 0.551 nan 8.370 nan 0.000 0.437 171 D N 2.456 122.832 120.400 -0.040 0.000 2.340 171 D HA -0.077 4.563 4.640 -0.000 0.000 0.217 171 D C 0.369 176.698 176.300 0.048 0.000 1.081 171 D CA -0.198 53.748 54.000 -0.090 0.000 0.842 171 D CB -0.842 39.949 40.800 -0.015 0.000 0.934 171 D HN 0.624 nan 8.370 nan 0.000 0.511 172 Y N -1.220 119.161 120.300 0.136 0.000 4.236 172 Y HA -0.320 4.230 4.550 0.000 0.000 0.220 172 Y C 0.767 176.666 175.900 -0.001 0.000 1.115 172 Y CA 0.159 58.271 58.100 0.020 0.000 1.811 172 Y CB -1.362 37.155 38.460 0.096 0.000 1.581 172 Y HN 0.267 nan 8.280 nan 0.000 0.643 173 L N -1.435 119.923 121.223 0.223 0.000 2.463 173 L HA 0.238 4.578 4.340 -0.000 0.000 0.208 173 L C 0.816 177.767 176.870 0.135 0.000 1.082 173 L CA 1.021 55.943 54.840 0.136 0.000 0.997 173 L CB 0.445 42.561 42.059 0.096 0.000 1.953 173 L HN -0.028 nan 8.230 nan 0.000 0.499 174 T N 2.467 117.097 114.554 0.125 0.000 2.870 174 T HA 0.200 4.550 4.350 -0.000 0.000 0.300 174 T C 0.001 174.718 174.700 0.029 0.000 0.989 174 T CA -0.253 61.878 62.100 0.051 0.000 1.139 174 T CB 0.087 68.959 68.868 0.007 0.000 0.920 174 T HN 0.138 nan 8.240 nan 0.000 0.537 175 N N 3.944 122.647 118.700 0.004 0.000 2.525 175 N HA 0.186 4.926 4.740 -0.000 0.000 0.271 175 N C -1.391 174.068 175.510 -0.085 0.000 1.194 175 N CA -1.518 51.516 53.050 -0.027 0.000 0.964 175 N CB 1.196 39.676 38.487 -0.011 0.000 1.126 175 N HN 0.439 nan 8.380 nan 0.000 0.452 176 P HA 0.130 nan 4.420 nan 0.000 0.262 176 P C 0.197 177.229 177.300 -0.447 0.000 1.304 176 P CA 0.264 63.261 63.100 -0.173 0.000 0.859 176 P CB 0.379 31.960 31.700 -0.197 0.000 1.310 177 S N -2.720 112.670 115.700 -0.515 0.000 2.649 177 S HA 0.369 4.839 4.470 -0.000 0.000 0.246 177 S C 1.586 175.811 174.600 -0.624 0.000 1.057 177 S CA 0.510 58.358 58.200 -0.585 0.000 1.051 177 S CB -0.670 62.354 63.200 -0.293 0.000 1.018 177 S HN 0.189 nan 8.310 nan 0.000 0.569 178 G N 3.001 111.480 108.800 -0.534 0.000 2.233 178 G HA2 -0.365 3.595 3.960 -0.000 0.000 0.270 178 G HA3 -0.365 3.595 3.960 -0.000 0.000 0.270 178 G C 0.305 175.174 174.900 -0.051 0.000 1.011 178 G CA 0.299 45.335 45.100 -0.107 0.000 0.762 178 G HN 0.610 nan 8.290 nan 0.000 0.511 179 N N -1.542 117.105 118.700 -0.090 0.000 2.721 179 N HA -0.263 4.477 4.740 -0.000 0.000 0.249 179 N C 1.474 176.975 175.510 -0.014 0.000 1.072 179 N CA 1.176 54.201 53.050 -0.042 0.000 0.710 179 N CB -1.115 37.361 38.487 -0.018 0.000 0.993 179 N HN 1.127 nan 8.380 nan 0.000 0.547 180 S N -1.147 114.533 115.700 -0.033 0.000 2.527 180 S HA 0.340 4.810 4.470 -0.000 0.000 0.222 180 S C 1.374 176.038 174.600 0.108 0.000 0.985 180 S CA 0.728 58.947 58.200 0.031 0.000 0.921 180 S CB 0.891 64.112 63.200 0.036 0.000 0.772 180 S HN 0.923 nan 8.310 nan 0.000 0.529 181 G N 1.580 110.435 108.800 0.092 0.000 2.484 181 G HA2 0.157 4.117 3.960 -0.000 0.000 0.225 181 G HA3 0.157 4.117 3.960 -0.000 0.000 0.225 181 G C 0.016 175.069 174.900 0.255 0.000 1.250 181 G CA -0.415 44.769 45.100 0.140 0.000 0.926 181 G HN 1.270 nan 8.290 nan 0.000 0.581 182 A N 0.264 123.203 122.820 0.199 0.000 2.466 182 A HA 0.581 4.901 4.320 -0.000 0.000 0.238 182 A C 1.065 178.777 177.584 0.213 0.000 1.074 182 A CA 0.991 53.136 52.037 0.180 0.000 0.774 182 A CB -0.025 19.036 19.000 0.101 0.000 1.015 182 A HN 1.164 nan 8.150 nan 0.000 0.498 183 R N 1.701 122.279 120.500 0.130 0.000 2.242 183 R HA 0.364 4.704 4.340 -0.000 0.000 0.334 183 R C 0.278 176.675 176.300 0.161 0.000 1.071 183 R CA 0.154 56.268 56.100 0.023 0.000 0.922 183 R CB -0.137 30.164 30.300 0.002 0.000 1.023 183 R HN 0.766 nan 8.270 nan 0.000 0.458 184 I N -1.309 119.335 120.570 0.123 0.000 3.939 184 I HA 0.224 4.394 4.170 -0.000 0.000 0.313 184 I C -0.280 175.966 176.117 0.215 0.000 1.274 184 I CA -0.265 61.135 61.300 0.166 0.000 1.301 184 I CB 0.879 38.938 38.000 0.098 0.000 1.105 184 I HN 0.149 nan 8.210 nan 0.000 0.427 185 V N 1.146 121.117 119.914 0.095 0.000 2.841 185 V HA 0.448 4.568 4.120 -0.000 0.000 0.310 185 V C -1.080 174.814 176.094 -0.334 0.000 1.090 185 V CA -0.724 61.549 62.300 -0.046 0.000 0.930 185 V CB 2.123 33.919 31.823 -0.044 0.000 1.014 185 V HN 0.404 nan 8.190 nan 0.000 0.425 186 c N 2.745 120.970 118.600 -0.625 0.000 2.797 186 c HA 0.969 5.539 4.570 -0.000 0.000 0.306 186 c C 0.151 174.024 174.090 -0.361 0.000 1.207 186 c CA 0.145 56.028 56.329 -0.744 0.000 1.507 186 c CB 1.094 42.571 42.510 -1.723 0.000 2.028 186 c HN 1.231 nan 8.230 nan 0.000 0.475 187 G N 2.879 111.583 108.800 -0.160 0.000 2.733 187 G HA2 0.709 4.669 3.960 -0.000 0.000 0.289 187 G HA3 0.709 4.669 3.960 -0.000 0.000 0.289 187 G C -0.954 173.977 174.900 0.050 0.000 1.473 187 G CA 0.171 45.259 45.100 -0.020 0.000 1.123 187 G HN 1.388 nan 8.290 nan 0.000 0.544 188 A N 2.075 124.906 122.820 0.019 0.000 2.289 188 A HA 0.678 4.998 4.320 -0.000 0.000 0.298 188 A C -0.429 177.194 177.584 0.065 0.000 1.208 188 A CA -0.511 51.539 52.037 0.022 0.000 0.845 188 A CB 1.142 20.144 19.000 0.004 0.000 1.125 188 A HN 1.159 nan 8.150 nan 0.000 0.517 189 L N 5.298 126.551 121.223 0.051 0.000 2.257 189 L HA 0.552 4.892 4.340 -0.000 0.000 0.290 189 L C -0.761 176.107 176.870 -0.004 0.000 1.044 189 L CA -0.171 54.702 54.840 0.054 0.000 0.810 189 L CB 0.503 42.597 42.059 0.057 0.000 1.193 189 L HN 0.574 nan 8.230 nan 0.000 0.425 190 L N 3.915 125.152 121.223 0.023 0.000 2.183 190 L HA 1.040 5.380 4.340 -0.000 0.000 0.253 190 L C 0.500 177.391 176.870 0.034 0.000 1.048 190 L CA -0.303 54.543 54.840 0.011 0.000 0.890 190 L CB 0.346 42.419 42.059 0.022 0.000 1.476 190 L HN 0.744 nan 8.230 nan 0.000 0.455 191 G N 0.000 108.819 108.800 0.032 0.000 5.446 191 G HA2 0.000 3.960 3.960 -0.000 0.000 0.244 191 G HA3 0.000 3.960 3.960 -0.000 0.000 0.244 191 G CA 0.000 45.138 45.100 0.063 0.000 0.502 191 G HN 0.000 nan 8.290 nan 0.000 0.925