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 2fug_1_9 DATA FIRST_RESID 26 DATA SEQUENCE YPDAPVALKP RFHGRHVLTR HPNGLEKCIG CSLCAAACPA YAIYVEPAEN DATA SEQUENCE DPENPVSAGE RYAKVYEINM LRCIFCGLCE EACPTGAIVL GYDFEMADYE DATA SEQUENCE YSDLVYGKED MLVDVVGTKP QRREAKRTGK PVKVGYVVPY VRPELEGFKA DATA SEQUENCE PTEG 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 26 Y HA 0.000 nan 4.550 nan 0.000 0.201 26 Y C 0.000 175.913 175.900 0.022 0.000 1.272 26 Y CA 0.000 58.106 58.100 0.009 0.000 1.940 26 Y CB 0.000 38.462 38.460 0.004 0.000 1.050 27 P HA 0.238 nan 4.420 nan 0.000 0.275 27 P C 0.525 177.885 177.300 0.100 0.000 1.310 27 P CA 0.463 63.633 63.100 0.116 0.000 0.904 27 P CB 0.852 32.597 31.700 0.075 0.000 1.381 28 D N -0.253 120.228 120.400 0.135 0.000 2.379 28 D HA 0.127 4.767 4.640 -0.001 0.000 0.218 28 D C 0.683 177.035 176.300 0.088 0.000 1.006 28 D CA 0.308 54.368 54.000 0.101 0.000 0.893 28 D CB 0.375 41.239 40.800 0.107 0.000 1.019 28 D HN 0.023 nan 8.370 nan 0.000 0.503 29 A N 3.309 126.205 122.820 0.127 0.000 2.341 29 A HA 0.419 4.738 4.320 -0.001 0.000 0.326 29 A C -2.208 175.357 177.584 -0.032 0.000 1.402 29 A CA -1.186 50.843 52.037 -0.013 0.000 0.957 29 A CB 0.218 19.085 19.000 -0.222 0.000 1.151 29 A HN -0.108 nan 8.150 nan 0.000 0.533 30 P HA -0.040 nan 4.420 nan 0.000 0.267 30 P C -0.104 177.199 177.300 0.005 0.000 1.175 30 P CA 0.289 63.387 63.100 -0.005 0.000 0.763 30 P CB 0.401 32.077 31.700 -0.039 0.000 0.795 31 V N 2.230 122.198 119.914 0.089 0.000 2.583 31 V HA 0.320 4.439 4.120 -0.001 0.000 0.287 31 V C 0.928 177.048 176.094 0.043 0.000 1.051 31 V CA -0.122 62.217 62.300 0.066 0.000 1.010 31 V CB 0.807 32.707 31.823 0.129 0.000 0.988 31 V HN 0.755 nan 8.190 nan 0.000 0.478 32 A N 6.857 129.652 122.820 -0.042 0.000 2.341 32 A HA 0.740 5.059 4.320 -0.001 0.000 0.326 32 A C -0.629 176.882 177.584 -0.123 0.000 1.402 32 A CA -0.478 51.518 52.037 -0.069 0.000 0.957 32 A CB -0.161 18.788 19.000 -0.085 0.000 1.151 32 A HN 0.720 nan 8.150 nan 0.000 0.533 33 L N 0.616 121.747 121.223 -0.154 0.000 2.352 33 L HA 0.680 5.019 4.340 -0.001 0.000 0.269 33 L C 0.056 176.810 176.870 -0.193 0.000 1.034 33 L CA -1.304 53.391 54.840 -0.241 0.000 0.806 33 L CB 0.159 41.950 42.059 -0.447 0.000 1.244 33 L HN 0.242 nan 8.230 nan 0.000 0.447 34 K N 1.653 121.978 120.400 -0.125 0.000 2.237 34 K HA 0.370 4.690 4.320 -0.001 0.000 0.270 34 K C -2.330 174.262 176.600 -0.014 0.000 1.015 34 K CA -1.787 54.448 56.287 -0.086 0.000 0.949 34 K CB 0.144 32.630 32.500 -0.024 0.000 0.976 34 K HN 0.548 nan 8.250 nan 0.000 0.472 35 P HA 0.112 nan 4.420 nan 0.000 0.270 35 P C -0.057 177.427 177.300 0.307 0.000 1.223 35 P CA 0.004 63.184 63.100 0.133 0.000 0.785 35 P CB 0.708 32.428 31.700 0.032 0.000 0.923 36 R N -1.748 119.016 120.500 0.441 0.000 3.296 36 R HA -0.174 4.165 4.340 -0.001 0.000 0.488 36 R C 0.145 176.635 176.300 0.316 0.000 0.695 36 R CA 0.187 56.447 56.100 0.267 0.000 1.396 36 R CB -2.315 28.108 30.300 0.205 0.000 2.084 36 R HN 0.451 nan 8.270 nan 0.000 0.427 37 F N 2.608 122.739 119.950 0.302 0.000 2.572 37 F HA 0.214 4.741 4.527 -0.000 0.000 0.370 37 F C 0.425 176.385 175.800 0.266 0.000 1.103 37 F CA -0.168 57.984 58.000 0.254 0.000 1.286 37 F CB 0.358 39.480 39.000 0.203 0.000 1.105 37 F HN 0.040 nan 8.300 nan 0.000 0.583 38 H N 4.904 123.404 119.070 -0.951 0.000 3.160 38 H HA 0.402 4.957 4.556 -0.001 0.000 0.257 38 H C 0.640 175.329 175.328 -1.065 0.000 1.140 38 H CA 0.172 55.750 56.048 -0.783 0.000 1.492 38 H CB -0.091 29.434 29.762 -0.394 0.000 1.529 38 H HN 0.784 nan 8.280 nan 0.000 0.490 39 G N 1.757 110.234 108.800 -0.539 0.000 3.042 39 G HA2 0.328 4.288 3.960 -0.001 0.000 0.278 39 G HA3 0.328 4.288 3.960 -0.001 0.000 0.278 39 G C -0.631 174.248 174.900 -0.035 0.000 1.371 39 G CA -1.274 43.728 45.100 -0.164 0.000 1.009 39 G HN 0.600 nan 8.290 nan 0.000 0.523 40 R N 0.202 120.784 120.500 0.136 0.000 2.486 40 R HA -0.058 4.281 4.340 -0.001 0.000 0.304 40 R C -0.314 175.961 176.300 -0.043 0.000 0.913 40 R CA -0.044 56.132 56.100 0.126 0.000 1.124 40 R CB -0.307 30.082 30.300 0.149 0.000 0.891 40 R HN 0.618 nan 8.270 nan 0.000 0.410 41 H N 1.631 120.580 119.070 -0.203 0.000 3.038 41 H HA 0.103 4.659 4.556 -0.001 0.000 0.338 41 H C 0.090 175.328 175.328 -0.150 0.000 1.041 41 H CA 0.442 56.368 56.048 -0.204 0.000 1.394 41 H CB 0.589 30.252 29.762 -0.165 0.000 1.357 41 H HN 0.461 nan 8.280 nan 0.000 0.600 42 V N 1.463 121.321 119.914 -0.094 0.000 2.760 42 V HA 0.469 4.588 4.120 -0.001 0.000 0.309 42 V C -0.790 175.253 176.094 -0.087 0.000 1.077 42 V CA -1.091 61.142 62.300 -0.112 0.000 0.910 42 V CB 1.952 33.578 31.823 -0.328 0.000 1.008 42 V HN 0.567 nan 8.190 nan 0.000 0.424 43 L N 4.539 125.737 121.223 -0.042 0.000 2.282 43 L HA 0.659 4.999 4.340 -0.001 0.000 0.288 43 L C 0.709 177.531 176.870 -0.081 0.000 1.033 43 L CA -0.280 54.506 54.840 -0.089 0.000 0.807 43 L CB 1.829 43.830 42.059 -0.097 0.000 1.209 43 L HN 0.982 nan 8.230 nan 0.000 0.423 44 T N 0.742 115.228 114.554 -0.114 0.000 2.927 44 T HA 0.671 5.020 4.350 -0.001 0.000 0.281 44 T C -0.019 174.588 174.700 -0.155 0.000 0.998 44 T CA -0.932 61.106 62.100 -0.102 0.000 1.019 44 T CB 2.000 70.807 68.868 -0.102 0.000 1.061 44 T HN 0.519 nan 8.240 nan 0.000 0.518 45 R N -0.369 120.054 120.500 -0.129 0.000 2.892 45 R HA 0.530 4.869 4.340 -0.001 0.000 0.265 45 R C -0.506 175.701 176.300 -0.154 0.000 1.025 45 R CA -0.926 55.068 56.100 -0.178 0.000 0.982 45 R CB 1.245 31.502 30.300 -0.071 0.000 1.185 45 R HN 0.738 nan 8.270 nan 0.000 0.484 46 H N 0.222 119.289 119.070 -0.006 0.000 2.508 46 H HA 0.123 4.678 4.556 -0.001 0.000 0.358 46 H C -1.541 173.788 175.328 0.001 0.000 1.212 46 H CA -1.842 54.204 56.048 -0.004 0.000 1.356 46 H CB 0.860 30.617 29.762 -0.008 0.000 1.525 46 H HN 0.347 nan 8.280 nan 0.000 0.578 47 P HA -0.150 nan 4.420 nan 0.000 0.216 47 P C 0.518 177.856 177.300 0.062 0.000 1.150 47 P CA 1.276 64.420 63.100 0.074 0.000 0.837 47 P CB 0.192 31.923 31.700 0.052 0.000 0.786 48 N N -1.310 117.433 118.700 0.072 0.000 2.348 48 N HA -0.059 4.681 4.740 -0.001 0.000 0.185 48 N C 1.376 176.914 175.510 0.046 0.000 1.019 48 N CA 1.794 54.873 53.050 0.048 0.000 0.880 48 N CB -0.678 37.833 38.487 0.040 0.000 0.965 48 N HN 0.224 nan 8.380 nan 0.000 0.437 49 G N -2.367 106.469 108.800 0.059 0.000 2.184 49 G HA2 -0.182 3.777 3.960 -0.001 0.000 0.206 49 G HA3 -0.182 3.777 3.960 -0.001 0.000 0.206 49 G C -0.298 174.614 174.900 0.019 0.000 0.995 49 G CA -0.419 44.699 45.100 0.030 0.000 0.651 49 G HN 0.076 nan 8.290 nan 0.000 0.511 50 L N 1.066 122.322 121.223 0.055 0.000 2.418 50 L HA 0.473 4.813 4.340 -0.001 0.000 0.265 50 L C 0.853 177.697 176.870 -0.043 0.000 1.143 50 L CA -0.219 54.644 54.840 0.039 0.000 0.809 50 L CB 0.490 42.630 42.059 0.134 0.000 1.124 50 L HN 0.244 nan 8.230 nan 0.000 0.456 51 E N 1.339 121.495 120.200 -0.073 0.000 2.316 51 E HA 0.056 4.405 4.350 -0.001 0.000 0.275 51 E C 0.521 176.997 176.600 -0.207 0.000 1.029 51 E CA -0.238 56.082 56.400 -0.133 0.000 0.871 51 E CB 1.207 30.853 29.700 -0.091 0.000 1.022 51 E HN 0.396 nan 8.360 nan 0.000 0.418 52 K N 1.149 121.312 120.400 -0.394 0.000 2.057 52 K HA -0.115 4.205 4.320 -0.001 0.000 0.207 52 K C 1.072 177.582 176.600 -0.150 0.000 1.049 52 K CA 0.553 56.549 56.287 -0.486 0.000 0.931 52 K CB -0.130 32.083 32.500 -0.479 0.000 0.714 52 K HN 0.463 nan 8.250 nan 0.000 0.440 53 C N 2.813 122.024 119.300 -0.148 0.000 2.638 53 C HA 0.097 4.556 4.460 -0.001 0.000 0.410 53 C C 1.202 176.172 174.990 -0.033 0.000 1.404 53 C CA -0.662 58.288 59.018 -0.113 0.000 1.651 53 C CB -1.191 26.427 27.740 -0.203 0.000 2.495 53 C HN 0.422 nan 8.230 nan 0.000 0.606 54 I N 4.378 124.940 120.570 -0.012 0.000 3.626 54 I HA 0.372 4.541 4.170 -0.001 0.000 0.345 54 I C 1.249 177.372 176.117 0.009 0.000 1.502 54 I CA 0.105 61.422 61.300 0.028 0.000 1.135 54 I CB -0.770 37.249 38.000 0.031 0.000 1.456 54 I HN 0.862 nan 8.210 nan 0.000 0.460 55 G N 2.963 111.761 108.800 -0.004 0.000 2.421 55 G HA2 -0.321 3.638 3.960 -0.001 0.000 0.300 55 G HA3 -0.321 3.638 3.960 -0.001 0.000 0.300 55 G C 0.232 175.119 174.900 -0.021 0.000 0.974 55 G CA 0.396 45.486 45.100 -0.017 0.000 1.062 55 G HN 0.963 nan 8.290 nan 0.000 0.514 56 C N -0.420 118.871 119.300 -0.016 0.000 2.251 56 C HA 0.787 5.246 4.460 -0.001 0.000 0.323 56 C C 1.464 176.451 174.990 -0.004 0.000 1.241 56 C CA -0.139 58.871 59.018 -0.015 0.000 1.601 56 C CB 1.110 28.843 27.740 -0.013 0.000 2.251 56 C HN 0.632 nan 8.230 nan 0.000 0.488 57 S N 2.585 118.277 115.700 -0.013 0.000 3.077 57 S HA 0.011 4.480 4.470 -0.001 0.000 0.244 57 S C 1.340 175.941 174.600 0.001 0.000 1.013 57 S CA 0.136 58.330 58.200 -0.009 0.000 1.121 57 S CB -0.917 62.249 63.200 -0.056 0.000 0.847 57 S HN 0.783 nan 8.310 nan 0.000 0.514 58 L N 1.095 122.322 121.223 0.007 0.000 1.988 58 L HA -0.103 4.236 4.340 -0.001 0.000 0.207 58 L C 2.886 179.767 176.870 0.018 0.000 1.071 58 L CA 1.767 56.611 54.840 0.007 0.000 0.744 58 L CB -1.517 40.542 42.059 0.000 0.000 0.893 58 L HN 0.695 nan 8.230 nan 0.000 0.433 59 C N -0.926 118.393 119.300 0.031 0.000 2.375 59 C HA -0.276 4.183 4.460 -0.001 0.000 0.274 59 C C 2.886 177.899 174.990 0.038 0.000 1.190 59 C CA 0.299 59.342 59.018 0.042 0.000 1.775 59 C CB -1.878 25.916 27.740 0.091 0.000 2.067 59 C HN 0.534 nan 8.230 nan 0.000 0.463 60 A N 1.555 124.402 122.820 0.046 0.000 1.908 60 A HA 0.178 4.497 4.320 -0.001 0.000 0.218 60 A C 2.587 180.194 177.584 0.038 0.000 1.181 60 A CA 2.761 54.812 52.037 0.023 0.000 0.627 60 A CB -1.218 17.776 19.000 -0.010 0.000 0.818 60 A HN 1.068 nan 8.150 nan 0.000 0.445 61 A N -0.264 122.575 122.820 0.031 0.000 1.898 61 A HA 0.203 4.522 4.320 -0.001 0.000 0.216 61 A C 2.441 180.055 177.584 0.049 0.000 1.181 61 A CA 1.935 54.000 52.037 0.047 0.000 0.620 61 A CB -0.925 18.090 19.000 0.024 0.000 0.819 61 A HN 1.095 nan 8.150 nan 0.000 0.442 62 A N -1.433 121.399 122.820 0.019 0.000 2.119 62 A HA 0.036 4.356 4.320 -0.001 0.000 0.217 62 A C 1.373 178.939 177.584 -0.031 0.000 1.153 62 A CA 0.712 52.748 52.037 -0.001 0.000 0.692 62 A CB -1.216 17.780 19.000 -0.008 0.000 0.799 62 A HN 0.641 nan 8.150 nan 0.000 0.458 63 C N 1.992 121.272 119.300 -0.034 0.000 2.633 63 C HA 0.246 4.705 4.460 -0.001 0.000 0.415 63 C C -0.177 174.678 174.990 -0.224 0.000 1.393 63 C CA -0.692 58.270 59.018 -0.093 0.000 1.700 63 C CB 0.287 27.988 27.740 -0.065 0.000 2.541 63 C HN 0.500 nan 8.230 nan 0.000 0.603 64 P HA 0.077 nan 4.420 nan 0.000 0.235 64 P C 0.558 177.503 177.300 -0.592 0.000 1.177 64 P CA 1.167 64.038 63.100 -0.382 0.000 0.785 64 P CB 0.222 31.808 31.700 -0.189 0.000 0.885 65 A N -1.577 120.970 122.820 -0.455 0.000 2.390 65 A HA 0.238 4.557 4.320 -0.001 0.000 0.232 65 A C -0.154 177.299 177.584 -0.217 0.000 1.233 65 A CA -0.377 51.470 52.037 -0.316 0.000 0.907 65 A CB -0.660 18.272 19.000 -0.114 0.000 0.967 65 A HN -0.053 nan 8.150 nan 0.000 0.512 66 Y N -2.575 117.726 120.300 0.001 0.000 3.477 66 Y HA -0.286 4.263 4.550 -0.001 0.000 0.216 66 Y C 1.367 177.266 175.900 -0.001 0.000 1.296 66 Y CA 0.028 58.128 58.100 -0.000 0.000 1.535 66 Y CB -2.321 36.146 38.460 0.013 0.000 1.482 66 Y HN 0.415 nan 8.280 nan 0.000 0.597 67 A N -0.483 122.362 122.820 0.041 0.000 2.302 67 A HA 0.509 4.828 4.320 -0.001 0.000 0.219 67 A C 0.670 178.223 177.584 -0.051 0.000 1.243 67 A CA 0.280 52.315 52.037 -0.002 0.000 0.856 67 A CB 0.118 19.081 19.000 -0.061 0.000 0.893 67 A HN 0.405 nan 8.150 nan 0.000 0.491 68 I N -0.949 119.605 120.570 -0.027 0.000 2.498 68 I HA 0.343 4.512 4.170 -0.001 0.000 0.290 68 I C -1.199 174.897 176.117 -0.035 0.000 1.032 68 I CA -0.802 60.437 61.300 -0.102 0.000 1.073 68 I CB 1.897 39.813 38.000 -0.141 0.000 1.251 68 I HN 0.217 nan 8.210 nan 0.000 0.426 69 Y N 6.229 126.437 120.300 -0.153 0.000 2.376 69 Y HA 0.707 5.256 4.550 -0.001 0.000 0.340 69 Y C -1.111 174.732 175.900 -0.095 0.000 0.965 69 Y CA -0.577 57.470 58.100 -0.089 0.000 1.078 69 Y CB 1.634 40.051 38.460 -0.071 0.000 1.193 69 Y HN 0.236 nan 8.280 nan 0.000 0.452 70 V N 5.561 125.254 119.914 -0.369 0.000 2.709 70 V HA 0.416 4.535 4.120 -0.001 0.000 0.308 70 V C -1.077 174.941 176.094 -0.128 0.000 1.062 70 V CA -1.019 61.224 62.300 -0.094 0.000 0.901 70 V CB 2.026 33.866 31.823 0.027 0.000 1.003 70 V HN 0.741 nan 8.190 nan 0.000 0.425 71 E N 5.693 125.913 120.200 0.034 0.000 2.199 71 E HA 0.510 4.859 4.350 -0.001 0.000 0.265 71 E C -2.745 173.844 176.600 -0.020 0.000 0.882 71 E CA -1.688 54.725 56.400 0.022 0.000 0.759 71 E CB 3.278 33.041 29.700 0.104 0.000 1.148 71 E HN 0.462 nan 8.360 nan 0.000 0.412 72 P HA 0.527 nan 4.420 nan 0.000 0.287 72 P C -1.468 175.682 177.300 -0.251 0.000 1.290 72 P CA -0.485 62.520 63.100 -0.157 0.000 0.889 72 P CB 1.974 33.604 31.700 -0.116 0.000 1.190 73 A N 0.447 122.973 122.820 -0.491 0.000 2.569 73 A HA 0.526 4.845 4.320 -0.001 0.000 0.290 73 A C -0.942 176.349 177.584 -0.488 0.000 1.136 73 A CA -0.695 51.022 52.037 -0.533 0.000 0.710 73 A CB 1.032 19.584 19.000 -0.746 0.000 1.303 73 A HN 0.530 nan 8.150 nan 0.000 0.413 74 E N 1.144 121.214 120.200 -0.218 0.000 2.167 74 E HA 0.181 4.530 4.350 -0.001 0.000 0.284 74 E C -0.602 176.094 176.600 0.160 0.000 1.016 74 E CA -0.600 55.779 56.400 -0.036 0.000 0.817 74 E CB 0.445 30.145 29.700 -0.001 0.000 1.080 74 E HN 0.567 nan 8.360 nan 0.000 0.397 75 N N 3.321 122.176 118.700 0.259 0.000 2.412 75 N HA -0.087 4.652 4.740 -0.001 0.000 0.258 75 N C -0.681 174.932 175.510 0.172 0.000 1.236 75 N CA 0.459 53.709 53.050 0.332 0.000 0.882 75 N CB 0.557 39.172 38.487 0.214 0.000 1.066 75 N HN 0.533 nan 8.380 nan 0.000 0.465 76 D N 3.668 124.149 120.400 0.135 0.000 2.338 76 D HA 0.108 4.748 4.640 -0.001 0.000 0.255 76 D C -1.487 174.839 176.300 0.043 0.000 1.237 76 D CA -1.763 52.282 54.000 0.075 0.000 0.883 76 D CB 1.053 41.885 40.800 0.053 0.000 1.087 76 D HN 0.238 nan 8.370 nan 0.000 0.485 77 P HA -0.203 nan 4.420 nan 0.000 0.222 77 P C -0.081 177.229 177.300 0.016 0.000 1.157 77 P CA 1.383 64.499 63.100 0.026 0.000 0.905 77 P CB 0.304 32.018 31.700 0.022 0.000 0.792 78 E N -1.474 118.734 120.200 0.013 0.000 2.191 78 E HA 0.320 4.669 4.350 -0.001 0.000 0.278 78 E C -0.093 176.506 176.600 -0.002 0.000 0.972 78 E CA -0.682 55.721 56.400 0.005 0.000 0.804 78 E CB -0.023 29.680 29.700 0.006 0.000 1.110 78 E HN -0.071 nan 8.360 nan 0.000 0.394 79 N N 2.554 121.248 118.700 -0.010 0.000 2.681 79 N HA -0.116 4.624 4.740 -0.001 0.000 0.259 79 N C -2.586 172.898 175.510 -0.044 0.000 1.066 79 N CA 0.431 53.467 53.050 -0.024 0.000 0.717 79 N CB -0.381 38.093 38.487 -0.021 0.000 0.885 79 N HN 0.306 nan 8.380 nan 0.000 0.547 80 P HA 0.143 nan 4.420 nan 0.000 0.275 80 P C 0.384 177.606 177.300 -0.130 0.000 1.266 80 P CA -0.498 62.565 63.100 -0.062 0.000 0.793 80 P CB 1.142 32.830 31.700 -0.021 0.000 1.074 81 V N -0.806 118.988 119.914 -0.200 0.000 2.950 81 V HA 0.051 4.171 4.120 -0.001 0.000 0.231 81 V C 1.314 177.334 176.094 -0.124 0.000 1.205 81 V CA 1.412 63.541 62.300 -0.286 0.000 1.239 81 V CB -0.111 31.262 31.823 -0.750 0.000 1.050 81 V HN 0.791 nan 8.190 nan 0.000 0.498 82 S N -0.429 115.246 115.700 -0.040 0.000 2.739 82 S HA 0.757 5.227 4.470 -0.001 0.000 0.306 82 S C 0.893 175.531 174.600 0.063 0.000 1.115 82 S CA 0.087 58.311 58.200 0.040 0.000 0.985 82 S CB 1.860 65.115 63.200 0.092 0.000 1.133 82 S HN 0.398 nan 8.310 nan 0.000 0.541 83 A N 1.647 124.521 122.820 0.091 0.000 1.828 83 A HA 0.320 4.639 4.320 -0.001 0.000 0.215 83 A C 1.606 179.223 177.584 0.055 0.000 1.203 83 A CA 1.346 53.425 52.037 0.070 0.000 0.614 83 A CB -1.887 17.157 19.000 0.073 0.000 0.844 83 A HN 1.312 nan 8.150 nan 0.000 0.445 84 G N -0.671 108.165 108.800 0.059 0.000 2.504 84 G HA2 0.160 4.119 3.960 -0.001 0.000 0.291 84 G HA3 0.160 4.119 3.960 -0.001 0.000 0.291 84 G C 0.467 175.402 174.900 0.058 0.000 1.345 84 G CA 0.374 45.503 45.100 0.048 0.000 1.090 84 G HN 0.675 nan 8.290 nan 0.000 0.591 85 E N -1.352 118.876 120.200 0.047 0.000 2.465 85 E HA 0.163 4.512 4.350 -0.001 0.000 0.191 85 E C 0.956 177.593 176.600 0.061 0.000 1.053 85 E CA -0.152 56.280 56.400 0.052 0.000 0.869 85 E CB 0.412 30.131 29.700 0.030 0.000 0.977 85 E HN 0.334 nan 8.360 nan 0.000 0.483 86 R N 0.855 121.395 120.500 0.066 0.000 2.673 86 R HA 0.357 4.696 4.340 -0.001 0.000 0.281 86 R C -1.782 174.582 176.300 0.107 0.000 0.991 86 R CA -0.771 55.350 56.100 0.035 0.000 0.896 86 R CB 1.356 31.649 30.300 -0.010 0.000 1.201 86 R HN 0.115 nan 8.270 nan 0.000 0.457 87 Y N 0.295 120.595 120.300 -0.000 0.000 2.615 87 Y HA 0.739 5.289 4.550 -0.001 0.000 0.341 87 Y C -1.430 174.470 175.900 -0.000 0.000 1.089 87 Y CA -1.309 56.786 58.100 -0.007 0.000 1.049 87 Y CB 1.380 39.837 38.460 -0.004 0.000 1.296 87 Y HN 0.616 nan 8.280 nan 0.000 0.470 88 A N 3.307 126.243 122.820 0.193 0.000 2.437 88 A HA 0.260 4.579 4.320 -0.001 0.000 0.303 88 A C 1.087 178.791 177.584 0.199 0.000 1.324 88 A CA -0.367 51.733 52.037 0.105 0.000 0.983 88 A CB 0.005 19.062 19.000 0.094 0.000 1.142 88 A HN 0.942 nan 8.150 nan 0.000 0.541 89 K N 2.103 122.497 120.400 -0.010 0.000 2.025 89 K HA 0.015 4.335 4.320 -0.001 0.000 0.207 89 K C -0.052 176.643 176.600 0.160 0.000 1.049 89 K CA 1.383 57.737 56.287 0.110 0.000 0.933 89 K CB 0.053 32.535 32.500 -0.031 0.000 0.714 89 K HN 0.485 nan 8.250 nan 0.000 0.438 90 V N 1.123 121.119 119.914 0.137 0.000 2.531 90 V HA 0.238 4.358 4.120 -0.001 0.000 0.301 90 V C -1.590 174.639 176.094 0.224 0.000 1.034 90 V CA -0.894 61.505 62.300 0.165 0.000 0.865 90 V CB 1.326 33.237 31.823 0.146 0.000 0.995 90 V HN 0.136 nan 8.190 nan 0.000 0.424 91 Y N 4.004 124.353 120.300 0.081 0.000 2.349 91 Y HA 0.583 5.132 4.550 -0.001 0.000 0.324 91 Y C -0.179 175.761 175.900 0.068 0.000 1.005 91 Y CA -0.554 57.585 58.100 0.064 0.000 1.240 91 Y CB 1.382 39.869 38.460 0.046 0.000 1.117 91 Y HN 0.734 nan 8.280 nan 0.000 0.463 92 E N 6.459 126.470 120.200 -0.315 0.000 2.288 92 E HA 0.622 4.971 4.350 -0.001 0.000 0.268 92 E C -1.264 175.138 176.600 -0.330 0.000 0.885 92 E CA -0.986 55.281 56.400 -0.222 0.000 0.767 92 E CB 2.962 32.634 29.700 -0.047 0.000 1.220 92 E HN 0.498 nan 8.360 nan 0.000 0.427 93 I N 2.091 122.513 120.570 -0.247 0.000 2.447 93 I HA 0.185 4.354 4.170 -0.001 0.000 0.287 93 I C -0.469 175.571 176.117 -0.129 0.000 1.023 93 I CA -0.927 60.211 61.300 -0.271 0.000 1.083 93 I CB 1.688 39.408 38.000 -0.467 0.000 1.245 93 I HN 0.418 nan 8.210 nan 0.000 0.434 94 N N 7.060 125.717 118.700 -0.072 0.000 2.895 94 N HA 0.108 4.848 4.740 -0.001 0.000 0.277 94 N C 1.177 176.697 175.510 0.016 0.000 1.185 94 N CA -0.169 52.897 53.050 0.026 0.000 1.106 94 N CB 0.434 38.967 38.487 0.076 0.000 1.422 94 N HN 0.504 nan 8.380 nan 0.000 0.521 95 M N 0.942 120.534 119.600 -0.013 0.000 2.322 95 M HA -0.268 4.212 4.480 -0.001 0.000 0.253 95 M C 1.171 177.536 176.300 0.108 0.000 1.098 95 M CA 1.327 56.624 55.300 -0.004 0.000 1.041 95 M CB -0.697 31.880 32.600 -0.038 0.000 1.379 95 M HN 0.564 nan 8.290 nan 0.000 0.413 96 L N -1.774 119.504 121.223 0.091 0.000 2.127 96 L HA -0.129 4.210 4.340 -0.001 0.000 0.203 96 L C 2.508 179.416 176.870 0.063 0.000 1.080 96 L CA 0.674 55.543 54.840 0.049 0.000 0.768 96 L CB -0.423 41.594 42.059 -0.070 0.000 0.924 96 L HN 0.143 nan 8.230 nan 0.000 0.444 97 R N -0.211 120.334 120.500 0.076 0.000 2.148 97 R HA -0.042 4.297 4.340 -0.001 0.000 0.223 97 R C 1.036 177.366 176.300 0.050 0.000 1.088 97 R CA 0.204 56.343 56.100 0.066 0.000 0.985 97 R CB -0.593 29.754 30.300 0.078 0.000 0.880 97 R HN 0.315 nan 8.270 nan 0.000 0.451 98 C N -0.171 119.153 119.300 0.040 0.000 2.665 98 C HA 0.047 4.506 4.460 -0.001 0.000 0.416 98 C C 1.586 176.691 174.990 0.191 0.000 1.305 98 C CA -0.350 58.670 59.018 0.004 0.000 1.903 98 C CB -0.430 27.181 27.740 -0.214 0.000 2.704 98 C HN 0.553 nan 8.230 nan 0.000 0.629 99 I N 4.198 124.863 120.570 0.159 0.000 4.154 99 I HA 0.404 4.573 4.170 -0.001 0.000 0.334 99 I C 0.093 176.439 176.117 0.383 0.000 1.371 99 I CA -0.003 61.441 61.300 0.240 0.000 1.110 99 I CB -0.332 37.720 38.000 0.086 0.000 1.085 99 I HN 0.754 nan 8.210 nan 0.000 0.398 100 F N 0.635 120.603 119.950 0.029 0.000 2.688 100 F HA -0.252 4.275 4.527 -0.000 0.000 0.276 100 F C 0.408 176.271 175.800 0.106 0.000 1.034 100 F CA 0.349 58.367 58.000 0.029 0.000 0.991 100 F CB -2.087 36.908 39.000 -0.008 0.000 1.119 100 F HN 0.323 nan 8.300 nan 0.000 0.837 101 C N -0.711 118.668 119.300 0.132 0.000 2.521 101 C HA 0.731 5.191 4.460 -0.001 0.000 0.291 101 C C 1.757 176.774 174.990 0.044 0.000 1.074 101 C CA -0.413 58.684 59.018 0.130 0.000 1.495 101 C CB 0.598 28.369 27.740 0.050 0.000 1.862 101 C HN 1.173 nan 8.230 nan 0.000 0.418 102 G N 2.914 111.739 108.800 0.042 0.000 3.134 102 G HA2 -0.356 3.604 3.960 -0.001 0.000 0.227 102 G HA3 -0.356 3.604 3.960 -0.001 0.000 0.227 102 G C 1.317 176.157 174.900 -0.099 0.000 1.076 102 G CA 1.820 46.832 45.100 -0.147 0.000 0.725 102 G HN 0.934 nan 8.290 nan 0.000 0.675 103 L N 0.323 121.521 121.223 -0.043 0.000 2.166 103 L HA -0.417 3.922 4.340 -0.001 0.000 0.228 103 L C 3.345 180.188 176.870 -0.046 0.000 1.101 103 L CA 2.495 57.312 54.840 -0.039 0.000 0.821 103 L CB -1.110 40.930 42.059 -0.032 0.000 0.908 103 L HN 0.704 nan 8.230 nan 0.000 0.447 104 C N -1.550 117.719 119.300 -0.052 0.000 2.442 104 C HA -0.175 4.285 4.460 -0.001 0.000 0.279 104 C C 2.576 177.536 174.990 -0.050 0.000 1.237 104 C CA 0.901 59.901 59.018 -0.031 0.000 1.722 104 C CB -1.188 26.554 27.740 0.003 0.000 2.056 104 C HN 0.645 nan 8.230 nan 0.000 0.469 105 E N 1.407 121.548 120.200 -0.098 0.000 2.147 105 E HA -0.329 4.020 4.350 -0.001 0.000 0.199 105 E C 2.155 178.702 176.600 -0.089 0.000 1.005 105 E CA 1.973 58.300 56.400 -0.122 0.000 0.810 105 E CB -0.331 29.245 29.700 -0.206 0.000 0.736 105 E HN 0.819 nan 8.360 nan 0.000 0.460 106 E N -0.284 119.869 120.200 -0.078 0.000 2.007 106 E HA -0.200 4.150 4.350 -0.001 0.000 0.194 106 E C 2.045 178.623 176.600 -0.037 0.000 0.999 106 E CA 1.083 57.452 56.400 -0.052 0.000 0.811 106 E CB -0.238 29.438 29.700 -0.040 0.000 0.762 106 E HN 0.361 nan 8.360 nan 0.000 0.450 107 A N 0.840 123.642 122.820 -0.030 0.000 1.986 107 A HA -0.200 4.120 4.320 -0.001 0.000 0.220 107 A C 1.490 179.062 177.584 -0.020 0.000 1.171 107 A CA 0.956 52.982 52.037 -0.019 0.000 0.640 107 A CB -1.120 17.872 19.000 -0.012 0.000 0.811 107 A HN 0.521 nan 8.150 nan 0.000 0.451 108 C N 0.653 119.937 119.300 -0.027 0.000 2.465 108 C HA 0.206 4.666 4.460 -0.001 0.000 0.402 108 C C -1.021 173.953 174.990 -0.026 0.000 1.448 108 C CA -0.246 58.753 59.018 -0.031 0.000 1.589 108 C CB 0.011 27.721 27.740 -0.049 0.000 2.535 108 C HN 0.461 nan 8.230 nan 0.000 0.600 109 P HA 0.144 nan 4.420 nan 0.000 0.267 109 P C 0.869 178.166 177.300 -0.004 0.000 1.289 109 P CA 0.671 63.764 63.100 -0.011 0.000 0.866 109 P CB 0.248 31.944 31.700 -0.007 0.000 1.309 110 T N -6.149 108.398 114.554 -0.011 0.000 2.955 110 T HA 0.387 4.736 4.350 -0.001 0.000 0.251 110 T C 1.502 176.201 174.700 -0.001 0.000 1.002 110 T CA 0.507 62.612 62.100 0.008 0.000 0.970 110 T CB -0.225 68.644 68.868 0.002 0.000 1.091 110 T HN 0.086 nan 8.240 nan 0.000 0.495 111 G N 1.234 110.013 108.800 -0.035 0.000 2.141 111 G HA2 -0.128 3.831 3.960 -0.001 0.000 0.242 111 G HA3 -0.128 3.831 3.960 -0.001 0.000 0.242 111 G C 1.003 175.851 174.900 -0.087 0.000 0.982 111 G CA 0.281 45.351 45.100 -0.050 0.000 0.662 111 G HN 0.921 nan 8.290 nan 0.000 0.527 112 A N -0.268 122.487 122.820 -0.109 0.000 1.824 112 A HA 0.434 4.754 4.320 -0.001 0.000 0.215 112 A C 1.420 178.913 177.584 -0.152 0.000 1.209 112 A CA 1.593 53.538 52.037 -0.153 0.000 0.614 112 A CB -0.223 18.669 19.000 -0.181 0.000 0.852 112 A HN 1.384 nan 8.150 nan 0.000 0.447 113 I N 0.605 121.086 120.570 -0.148 0.000 2.452 113 I HA 0.374 4.543 4.170 -0.001 0.000 0.287 113 I C -0.483 175.554 176.117 -0.134 0.000 1.079 113 I CA 0.275 61.505 61.300 -0.116 0.000 1.387 113 I CB 0.694 38.667 38.000 -0.046 0.000 1.404 113 I HN 0.120 nan 8.210 nan 0.000 0.522 114 V N 7.135 126.941 119.914 -0.180 0.000 3.141 114 V HA 0.416 4.536 4.120 -0.001 0.000 0.312 114 V C -0.388 175.489 176.094 -0.363 0.000 1.157 114 V CA -1.060 61.089 62.300 -0.251 0.000 1.041 114 V CB 2.128 33.807 31.823 -0.239 0.000 1.071 114 V HN 0.416 nan 8.190 nan 0.000 0.441 115 L N 2.280 123.228 121.223 -0.458 0.000 2.259 115 L HA 0.525 4.865 4.340 -0.001 0.000 0.288 115 L C 1.070 177.560 176.870 -0.634 0.000 1.051 115 L CA -0.109 54.384 54.840 -0.578 0.000 0.824 115 L CB 0.858 42.518 42.059 -0.666 0.000 1.206 115 L HN 0.923 nan 8.230 nan 0.000 0.429 116 G N 1.469 109.901 108.800 -0.614 0.000 2.590 116 G HA2 -0.072 3.888 3.960 -0.001 0.000 0.276 116 G HA3 -0.072 3.888 3.960 -0.001 0.000 0.276 116 G C 0.066 174.646 174.900 -0.535 0.000 1.337 116 G CA 0.182 44.827 45.100 -0.757 0.000 1.030 116 G HN 0.558 nan 8.290 nan 0.000 0.534 117 Y N -0.736 119.539 120.300 -0.042 0.000 2.535 117 Y HA 0.185 4.735 4.550 -0.001 0.000 0.266 117 Y C 1.179 176.986 175.900 -0.155 0.000 1.088 117 Y CA -0.337 57.736 58.100 -0.045 0.000 1.285 117 Y CB -0.318 38.041 38.460 -0.168 0.000 1.166 117 Y HN 0.361 nan 8.280 nan 0.000 0.525 118 D N 0.382 120.881 120.400 0.165 0.000 2.429 118 D HA -0.001 4.639 4.640 -0.001 0.000 0.233 118 D C 0.407 176.903 176.300 0.327 0.000 1.202 118 D CA 1.311 55.483 54.000 0.285 0.000 0.879 118 D CB 0.241 41.266 40.800 0.376 0.000 1.212 118 D HN 0.291 nan 8.370 nan 0.000 0.465 119 F N -2.867 117.262 119.950 0.298 0.000 2.959 119 F HA 0.210 4.736 4.527 -0.001 0.000 0.411 119 F C -0.042 175.855 175.800 0.161 0.000 0.957 119 F CA -0.542 57.586 58.000 0.213 0.000 0.967 119 F CB -0.374 38.771 39.000 0.243 0.000 1.325 119 F HN 0.111 nan 8.300 nan 0.000 0.553 120 E N 4.176 124.195 120.200 -0.302 0.000 1.775 120 E HA 0.225 4.574 4.350 -0.001 0.000 0.266 120 E C 0.418 177.044 176.600 0.044 0.000 1.191 120 E CA 0.315 56.653 56.400 -0.104 0.000 1.048 120 E CB -0.157 29.392 29.700 -0.252 0.000 1.081 120 E HN 0.726 nan 8.360 nan 0.000 0.434 121 M N -1.167 118.500 119.600 0.112 0.000 2.821 121 M HA 0.402 4.882 4.480 -0.001 0.000 0.432 121 M C 0.053 176.406 176.300 0.089 0.000 1.291 121 M CA -0.576 54.805 55.300 0.135 0.000 0.838 121 M CB 0.822 33.554 32.600 0.221 0.000 1.505 121 M HN 0.053 nan 8.290 nan 0.000 0.523 122 A N 1.085 123.925 122.820 0.032 0.000 2.483 122 A HA 0.498 4.817 4.320 -0.001 0.000 0.238 122 A C -0.396 177.111 177.584 -0.128 0.000 1.070 122 A CA 0.441 52.459 52.037 -0.032 0.000 0.770 122 A CB 0.288 19.262 19.000 -0.044 0.000 1.008 122 A HN 0.647 nan 8.150 nan 0.000 0.497 123 D N -1.022 119.268 120.400 -0.183 0.000 2.812 123 D HA 0.439 5.078 4.640 -0.001 0.000 0.318 123 D C -0.193 175.868 176.300 -0.399 0.000 1.234 123 D CA -0.223 53.569 54.000 -0.346 0.000 0.989 123 D CB 0.824 41.569 40.800 -0.092 0.000 1.442 123 D HN 0.340 nan 8.370 nan 0.000 0.537 124 Y N 0.426 120.761 120.300 0.058 0.000 2.265 124 Y HA 0.216 4.765 4.550 -0.001 0.000 0.290 124 Y C 0.882 176.820 175.900 0.065 0.000 1.137 124 Y CA 0.235 58.366 58.100 0.051 0.000 1.147 124 Y CB 0.019 38.505 38.460 0.043 0.000 1.104 124 Y HN 0.023 nan 8.280 nan 0.000 0.514 125 E N 0.824 121.175 120.200 0.251 0.000 2.259 125 E HA -0.019 4.330 4.350 -0.001 0.000 0.281 125 E C -0.005 176.726 176.600 0.219 0.000 1.027 125 E CA -0.315 56.203 56.400 0.197 0.000 0.838 125 E CB 0.943 30.736 29.700 0.155 0.000 1.066 125 E HN 0.217 nan 8.360 nan 0.000 0.401 126 Y N 3.740 124.080 120.300 0.068 0.000 1.956 126 Y HA -0.355 4.195 4.550 -0.001 0.000 0.258 126 Y C 2.362 178.294 175.900 0.054 0.000 1.152 126 Y CA 2.385 60.519 58.100 0.056 0.000 1.093 126 Y CB -0.866 37.621 38.460 0.044 0.000 0.945 126 Y HN 0.569 nan 8.280 nan 0.000 0.488 127 S N -0.563 115.279 115.700 0.237 0.000 2.547 127 S HA -0.169 4.300 4.470 -0.001 0.000 0.255 127 S C 0.990 175.654 174.600 0.106 0.000 0.977 127 S CA 1.406 59.649 58.200 0.072 0.000 0.960 127 S CB -0.415 62.764 63.200 -0.035 0.000 0.746 127 S HN 0.547 nan 8.310 nan 0.000 0.532 128 D N 0.444 120.933 120.400 0.148 0.000 2.424 128 D HA 0.285 4.925 4.640 -0.001 0.000 0.220 128 D C 0.675 177.057 176.300 0.137 0.000 1.150 128 D CA 0.051 54.114 54.000 0.105 0.000 0.831 128 D CB 0.349 41.206 40.800 0.094 0.000 0.981 128 D HN 0.410 nan 8.370 nan 0.000 0.500 129 L N 0.821 122.170 121.223 0.210 0.000 2.857 129 L HA 0.195 4.534 4.340 -0.001 0.000 0.249 129 L C 0.325 177.391 176.870 0.326 0.000 1.172 129 L CA 0.024 55.033 54.840 0.282 0.000 0.980 129 L CB 1.462 43.651 42.059 0.217 0.000 1.299 129 L HN -0.192 nan 8.230 nan 0.000 0.535 130 V N 0.668 120.730 119.914 0.248 0.000 2.288 130 V HA 0.266 4.386 4.120 -0.001 0.000 0.266 130 V C -0.368 175.866 176.094 0.232 0.000 1.048 130 V CA -0.452 61.964 62.300 0.193 0.000 0.842 130 V CB 0.264 32.143 31.823 0.093 0.000 1.064 130 V HN 0.050 nan 8.190 nan 0.000 0.472 131 Y N 4.403 124.693 120.300 -0.017 0.000 2.497 131 Y HA 0.532 5.081 4.550 -0.001 0.000 0.334 131 Y C 1.165 177.051 175.900 -0.023 0.000 1.199 131 Y CA 0.597 58.693 58.100 -0.007 0.000 1.425 131 Y CB 0.946 39.404 38.460 -0.004 0.000 1.291 131 Y HN 0.673 nan 8.280 nan 0.000 0.562 132 G N 1.835 110.706 108.800 0.119 0.000 2.795 132 G HA2 0.236 4.195 3.960 -0.001 0.000 0.267 132 G HA3 0.236 4.195 3.960 -0.001 0.000 0.267 132 G C 0.620 175.610 174.900 0.150 0.000 1.362 132 G CA -0.636 44.520 45.100 0.094 0.000 1.048 132 G HN 0.610 nan 8.290 nan 0.000 0.547 133 K N -0.146 120.351 120.400 0.162 0.000 1.984 133 K HA -0.115 4.205 4.320 -0.001 0.000 0.209 133 K C 2.433 179.110 176.600 0.128 0.000 1.046 133 K CA 1.832 58.232 56.287 0.188 0.000 0.934 133 K CB -0.126 32.478 32.500 0.172 0.000 0.717 133 K HN 0.537 nan 8.250 nan 0.000 0.438 134 E N 0.948 121.201 120.200 0.090 0.000 2.219 134 E HA -0.243 4.107 4.350 -0.001 0.000 0.198 134 E C 0.891 177.531 176.600 0.066 0.000 0.998 134 E CA 1.406 57.844 56.400 0.064 0.000 0.818 134 E CB -0.440 29.284 29.700 0.040 0.000 0.741 134 E HN 0.438 nan 8.360 nan 0.000 0.477 135 D N -0.260 120.183 120.400 0.071 0.000 2.355 135 D HA 0.109 4.748 4.640 -0.001 0.000 0.218 135 D C 1.484 177.901 176.300 0.196 0.000 1.004 135 D CA 0.507 54.546 54.000 0.065 0.000 0.880 135 D CB 0.209 40.969 40.800 -0.066 0.000 0.911 135 D HN 0.327 nan 8.370 nan 0.000 0.528 136 M N -0.353 119.362 119.600 0.192 0.000 2.249 136 M HA 0.090 4.569 4.480 -0.001 0.000 0.318 136 M C 0.024 176.408 176.300 0.139 0.000 0.930 136 M CA -0.265 55.156 55.300 0.201 0.000 1.080 136 M CB 1.203 33.937 32.600 0.223 0.000 1.797 136 M HN -0.161 nan 8.290 nan 0.000 0.619 137 L N 0.681 121.971 121.223 0.112 0.000 2.473 137 L HA -0.066 4.274 4.340 -0.001 0.000 0.280 137 L C 1.723 178.665 176.870 0.121 0.000 1.266 137 L CA 0.617 55.505 54.840 0.080 0.000 0.824 137 L CB 0.160 42.255 42.059 0.060 0.000 1.091 137 L HN 0.144 nan 8.230 nan 0.000 0.534 138 V N -2.852 117.131 119.914 0.114 0.000 3.129 138 V HA -0.029 4.090 4.120 -0.001 0.000 0.259 138 V C 1.227 177.437 176.094 0.193 0.000 1.116 138 V CA 1.025 63.454 62.300 0.214 0.000 1.127 138 V CB -0.605 31.327 31.823 0.183 0.000 0.742 138 V HN 0.784 nan 8.190 nan 0.000 0.474 139 D N 0.770 121.240 120.400 0.116 0.000 2.348 139 D HA 0.055 4.694 4.640 -0.001 0.000 0.216 139 D C 1.118 177.469 176.300 0.084 0.000 0.970 139 D CA 0.689 54.738 54.000 0.081 0.000 0.889 139 D CB 0.456 41.288 40.800 0.052 0.000 0.912 139 D HN 0.462 nan 8.370 nan 0.000 0.524 140 V N 0.154 120.142 119.914 0.123 0.000 3.385 140 V HA 0.108 4.228 4.120 -0.001 0.000 0.301 140 V C 1.019 177.190 176.094 0.128 0.000 1.082 140 V CA -0.024 62.349 62.300 0.122 0.000 1.085 140 V CB 2.177 34.092 31.823 0.153 0.000 1.152 140 V HN -0.086 nan 8.190 nan 0.000 0.465 141 V N 1.516 121.494 119.914 0.108 0.000 3.668 141 V HA 0.547 4.666 4.120 -0.001 0.000 0.199 141 V C 1.078 177.243 176.094 0.118 0.000 1.241 141 V CA 1.109 63.450 62.300 0.069 0.000 1.308 141 V CB 0.488 32.318 31.823 0.012 0.000 1.411 141 V HN 0.990 nan 8.190 nan 0.000 0.535 142 G N 0.747 109.604 108.800 0.094 0.000 2.504 142 G HA2 0.447 4.406 3.960 -0.001 0.000 0.257 142 G HA3 0.447 4.406 3.960 -0.001 0.000 0.257 142 G C 0.088 175.092 174.900 0.173 0.000 1.451 142 G CA 0.583 45.750 45.100 0.111 0.000 1.059 142 G HN 0.805 nan 8.290 nan 0.000 0.550 143 T N -3.092 111.560 114.554 0.164 0.000 2.948 143 T HA 0.383 4.732 4.350 -0.001 0.000 0.285 143 T C 1.196 175.956 174.700 0.100 0.000 1.019 143 T CA -0.466 61.774 62.100 0.234 0.000 1.013 143 T CB 2.064 71.105 68.868 0.288 0.000 1.117 143 T HN 0.431 nan 8.240 nan 0.000 0.533 144 K N 0.901 121.281 120.400 -0.034 0.000 2.052 144 K HA -0.106 4.213 4.320 -0.001 0.000 0.215 144 K C -0.590 175.984 176.600 -0.043 0.000 1.053 144 K CA 2.200 58.367 56.287 -0.202 0.000 0.934 144 K CB -0.885 31.298 32.500 -0.528 0.000 0.717 144 K HN 0.583 nan 8.250 nan 0.000 0.450 145 P HA -0.118 nan 4.420 nan 0.000 0.220 145 P C 0.798 178.123 177.300 0.042 0.000 1.152 145 P CA 1.346 64.468 63.100 0.036 0.000 0.812 145 P CB 0.098 31.813 31.700 0.025 0.000 0.792 146 Q N 0.034 119.862 119.800 0.046 0.000 2.049 146 Q HA -0.044 4.296 4.340 -0.001 0.000 0.198 146 Q C 2.517 178.534 176.000 0.028 0.000 0.971 146 Q CA 1.162 56.986 55.803 0.035 0.000 0.833 146 Q CB -0.224 28.535 28.738 0.035 0.000 0.896 146 Q HN 0.294 nan 8.270 nan 0.000 0.434 147 R N 0.400 120.917 120.500 0.029 0.000 2.115 147 R HA -0.074 4.266 4.340 -0.001 0.000 0.230 147 R C 2.266 178.577 176.300 0.017 0.000 1.111 147 R CA 0.835 56.947 56.100 0.020 0.000 0.976 147 R CB -0.217 30.094 30.300 0.018 0.000 0.870 147 R HN 0.141 nan 8.270 nan 0.000 0.445 148 R N 1.642 122.154 120.500 0.020 0.000 2.096 148 R HA -0.177 4.163 4.340 -0.001 0.000 0.229 148 R C 1.997 178.317 176.300 0.033 0.000 1.134 148 R CA 1.953 58.069 56.100 0.026 0.000 0.917 148 R CB -0.065 30.258 30.300 0.038 0.000 0.832 148 R HN 0.244 nan 8.270 nan 0.000 0.430 149 E N -0.262 119.966 120.200 0.046 0.000 2.085 149 E HA -0.193 4.157 4.350 -0.001 0.000 0.194 149 E C 1.801 178.418 176.600 0.028 0.000 0.994 149 E CA 1.118 57.545 56.400 0.045 0.000 0.801 149 E CB -0.181 29.553 29.700 0.057 0.000 0.743 149 E HN 0.504 nan 8.360 nan 0.000 0.453 150 A N 1.114 123.947 122.820 0.023 0.000 2.259 150 A HA -0.174 4.145 4.320 -0.001 0.000 0.212 150 A C 1.902 179.493 177.584 0.011 0.000 1.178 150 A CA 1.158 53.203 52.037 0.014 0.000 0.734 150 A CB -0.211 18.794 19.000 0.009 0.000 0.774 150 A HN -0.038 nan 8.150 nan 0.000 0.481 151 K N 0.680 121.088 120.400 0.014 0.000 2.021 151 K HA -0.073 4.246 4.320 -0.001 0.000 0.205 151 K C 2.266 178.872 176.600 0.009 0.000 1.047 151 K CA 1.589 57.882 56.287 0.010 0.000 0.943 151 K CB -0.218 32.289 32.500 0.011 0.000 0.725 151 K HN 0.615 nan 8.250 nan 0.000 0.439 152 R N -1.019 119.487 120.500 0.011 0.000 2.119 152 R HA 0.029 4.368 4.340 -0.001 0.000 0.222 152 R C 1.667 177.972 176.300 0.008 0.000 1.088 152 R CA 1.529 57.634 56.100 0.009 0.000 0.984 152 R CB -0.870 29.435 30.300 0.010 0.000 0.884 152 R HN -0.057 nan 8.270 nan 0.000 0.447 153 T N 0.564 115.124 114.554 0.010 0.000 2.737 153 T HA -0.064 4.286 4.350 -0.001 0.000 0.269 153 T C 1.367 176.070 174.700 0.005 0.000 1.040 153 T CA 2.056 64.161 62.100 0.008 0.000 1.142 153 T CB -0.646 68.228 68.868 0.010 0.000 0.861 153 T HN 0.726 nan 8.240 nan 0.000 0.456 154 G N 0.852 109.655 108.800 0.004 0.000 2.153 154 G HA2 -0.265 3.695 3.960 -0.001 0.000 0.252 154 G HA3 -0.265 3.695 3.960 -0.001 0.000 0.252 154 G C 0.043 174.943 174.900 0.000 0.000 0.994 154 G CA 0.533 45.634 45.100 0.002 0.000 0.698 154 G HN 0.543 nan 8.290 nan 0.000 0.521 155 K N 0.601 121.001 120.400 0.000 0.000 2.426 155 K HA 0.628 4.947 4.320 -0.001 0.000 0.254 155 K C -2.054 174.543 176.600 -0.006 0.000 0.936 155 K CA -2.061 54.225 56.287 -0.003 0.000 0.801 155 K CB 1.658 34.157 32.500 -0.002 0.000 1.139 155 K HN 0.004 nan 8.250 nan 0.000 0.424 156 P HA -0.127 nan 4.420 nan 0.000 0.272 156 P C -0.953 176.335 177.300 -0.020 0.000 1.225 156 P CA -0.370 62.721 63.100 -0.015 0.000 0.800 156 P CB 0.269 31.957 31.700 -0.020 0.000 0.894 157 V N -1.472 118.427 119.914 -0.026 0.000 2.368 157 V HA 0.325 4.445 4.120 -0.001 0.000 0.266 157 V C 0.070 176.125 176.094 -0.064 0.000 1.045 157 V CA -0.462 61.817 62.300 -0.036 0.000 0.899 157 V CB 0.334 32.142 31.823 -0.026 0.000 1.006 157 V HN 0.280 nan 8.190 nan 0.000 0.470 158 K N 4.472 124.831 120.400 -0.069 0.000 2.250 158 K HA 0.480 4.800 4.320 -0.001 0.000 0.280 158 K C -0.340 176.174 176.600 -0.142 0.000 1.098 158 K CA -0.559 55.670 56.287 -0.097 0.000 0.916 158 K CB 1.576 34.035 32.500 -0.068 0.000 1.209 158 K HN 0.784 nan 8.250 nan 0.000 0.461 159 V N 0.834 120.609 119.914 -0.233 0.000 2.521 159 V HA 0.117 4.236 4.120 -0.001 0.000 0.286 159 V C 1.375 177.216 176.094 -0.421 0.000 1.034 159 V CA -0.575 61.489 62.300 -0.393 0.000 1.045 159 V CB 0.860 32.284 31.823 -0.664 0.000 0.974 159 V HN 0.901 nan 8.190 nan 0.000 0.480 160 G N 4.034 112.656 108.800 -0.297 0.000 3.229 160 G HA2 0.177 4.137 3.960 -0.001 0.000 0.214 160 G HA3 0.177 4.137 3.960 -0.001 0.000 0.214 160 G C 0.111 175.044 174.900 0.055 0.000 1.256 160 G CA 0.537 45.575 45.100 -0.104 0.000 1.042 160 G HN 1.026 nan 8.290 nan 0.000 0.497 161 Y N -2.435 117.885 120.300 0.033 0.000 2.677 161 Y HA 0.755 5.304 4.550 -0.001 0.000 0.334 161 Y C -0.804 175.100 175.900 0.008 0.000 1.154 161 Y CA -2.391 55.760 58.100 0.086 0.000 1.070 161 Y CB 1.345 39.941 38.460 0.227 0.000 1.294 161 Y HN 0.430 nan 8.280 nan 0.000 0.475 162 V N -0.654 119.416 119.914 0.260 0.000 3.023 162 V HA 0.861 4.981 4.120 -0.001 0.000 0.294 162 V C -1.231 174.859 176.094 -0.007 0.000 1.324 162 V CA -0.561 61.798 62.300 0.099 0.000 0.979 162 V CB 0.805 32.627 31.823 -0.000 0.000 1.093 162 V HN 1.493 nan 8.190 nan 0.000 0.434 163 V N 0.121 119.982 119.914 -0.088 0.000 3.001 163 V HA 0.766 4.885 4.120 -0.001 0.000 0.314 163 V C -1.762 174.216 176.094 -0.193 0.000 1.099 163 V CA -1.525 60.634 62.300 -0.235 0.000 0.989 163 V CB 1.869 33.411 31.823 -0.468 0.000 1.040 163 V HN 0.663 nan 8.190 nan 0.000 0.434 164 P HA -0.003 nan 4.420 nan 0.000 0.220 164 P C -0.393 176.815 177.300 -0.154 0.000 1.148 164 P CA 1.753 64.683 63.100 -0.283 0.000 0.803 164 P CB -0.140 31.279 31.700 -0.469 0.000 0.782 165 Y N -3.861 116.447 120.300 0.014 0.000 2.765 165 Y HA 0.384 4.934 4.550 -0.001 0.000 0.350 165 Y C -1.030 174.937 175.900 0.113 0.000 1.196 165 Y CA -2.621 55.512 58.100 0.056 0.000 1.119 165 Y CB 0.021 38.516 38.460 0.058 0.000 1.368 165 Y HN -0.187 nan 8.280 nan 0.000 0.463 166 V N 0.518 120.718 119.914 0.476 0.000 2.583 166 V HA 0.571 4.690 4.120 -0.001 0.000 0.287 166 V C 0.568 176.959 176.094 0.495 0.000 1.051 166 V CA -0.975 61.626 62.300 0.501 0.000 1.010 166 V CB 0.792 32.844 31.823 0.381 0.000 0.988 166 V HN 0.877 nan 8.190 nan 0.000 0.478 167 R N 3.897 124.694 120.500 0.494 0.000 2.811 167 R HA 0.137 4.477 4.340 -0.001 0.000 0.265 167 R C -1.539 174.863 176.300 0.170 0.000 1.026 167 R CA -0.602 55.694 56.100 0.327 0.000 1.142 167 R CB 0.169 30.600 30.300 0.219 0.000 1.027 167 R HN 0.586 nan 8.270 nan 0.000 0.465 168 P HA -0.133 nan 4.420 nan 0.000 0.214 168 P C 0.513 177.835 177.300 0.037 0.000 1.162 168 P CA 1.170 64.294 63.100 0.040 0.000 0.879 168 P CB 0.233 31.939 31.700 0.010 0.000 0.786 169 E N -0.141 120.070 120.200 0.019 0.000 2.086 169 E HA -0.172 4.178 4.350 -0.001 0.000 0.200 169 E C 1.594 178.180 176.600 -0.024 0.000 1.012 169 E CA 1.071 57.463 56.400 -0.013 0.000 0.812 169 E CB -1.281 28.393 29.700 -0.044 0.000 0.743 169 E HN 0.232 nan 8.360 nan 0.000 0.453 170 L N 1.243 122.454 121.223 -0.021 0.000 2.693 170 L HA 0.035 4.375 4.340 -0.001 0.000 0.242 170 L C 0.408 177.327 176.870 0.081 0.000 1.157 170 L CA -0.330 54.492 54.840 -0.031 0.000 0.929 170 L CB -0.409 41.590 42.059 -0.100 0.000 1.103 170 L HN 0.028 nan 8.230 nan 0.000 0.430 171 E N 0.880 121.124 120.200 0.073 0.000 2.694 171 E HA 0.103 4.453 4.350 -0.001 0.000 0.250 171 E C 1.134 177.796 176.600 0.103 0.000 0.963 171 E CA 1.266 57.722 56.400 0.093 0.000 0.949 171 E CB 0.147 29.884 29.700 0.061 0.000 0.911 171 E HN 0.360 nan 8.360 nan 0.000 0.500 172 G N 3.715 112.595 108.800 0.134 0.000 2.253 172 G HA2 -0.268 3.691 3.960 -0.001 0.000 0.209 172 G HA3 -0.268 3.691 3.960 -0.001 0.000 0.209 172 G C -0.094 174.926 174.900 0.200 0.000 0.997 172 G CA -0.217 44.961 45.100 0.130 0.000 0.640 172 G HN 0.501 nan 8.290 nan 0.000 0.496 173 F N 2.913 122.901 119.950 0.064 0.000 2.472 173 F HA 0.697 5.224 4.527 -0.001 0.000 0.364 173 F C 0.665 176.538 175.800 0.122 0.000 1.090 173 F CA -0.837 57.216 58.000 0.089 0.000 1.188 173 F CB 0.805 39.859 39.000 0.090 0.000 1.105 173 F HN -0.012 nan 8.300 nan 0.000 0.536 174 K N 4.259 124.464 120.400 -0.325 0.000 2.218 174 K HA 0.745 5.064 4.320 -0.001 0.000 0.276 174 K C -0.738 175.573 176.600 -0.482 0.000 1.022 174 K CA 0.047 56.164 56.287 -0.284 0.000 0.946 174 K CB 0.980 33.367 32.500 -0.189 0.000 1.000 174 K HN 0.786 nan 8.250 nan 0.000 0.468 175 A N 3.297 126.001 122.820 -0.193 0.000 2.544 175 A HA 0.392 4.712 4.320 -0.001 0.000 0.291 175 A C -2.734 174.839 177.584 -0.018 0.000 1.055 175 A CA -1.151 50.829 52.037 -0.094 0.000 0.651 175 A CB 0.708 19.766 19.000 0.096 0.000 1.296 175 A HN 0.593 nan 8.150 nan 0.000 0.431 176 P HA 0.100 nan 4.420 nan 0.000 0.249 176 P C 0.923 178.231 177.300 0.013 0.000 1.737 176 P CA 0.677 63.761 63.100 -0.026 0.000 1.128 176 P CB -0.436 31.218 31.700 -0.078 0.000 1.942 177 T N -1.492 113.079 114.554 0.029 0.000 3.007 177 T HA -0.152 4.197 4.350 -0.001 0.000 0.270 177 T C 1.471 176.188 174.700 0.028 0.000 1.107 177 T CA 0.683 62.812 62.100 0.049 0.000 1.118 177 T CB -0.389 68.526 68.868 0.077 0.000 0.889 177 T HN 0.049 nan 8.240 nan 0.000 0.506 178 E N 1.957 122.162 120.200 0.009 0.000 2.200 178 E HA -0.026 4.323 4.350 -0.001 0.000 0.211 178 E C 1.604 178.203 176.600 -0.002 0.000 1.048 178 E CA 1.161 57.561 56.400 0.001 0.000 0.851 178 E CB -1.435 28.257 29.700 -0.013 0.000 0.747 178 E HN 0.836 nan 8.360 nan 0.000 0.462 179 G N 0.000 108.789 108.800 -0.018 0.000 5.446 179 G HA2 0.000 3.959 3.960 -0.001 0.000 0.244 179 G HA3 0.000 3.959 3.960 -0.001 0.000 0.244 179 G CA 0.000 45.076 45.100 -0.040 0.000 0.502 179 G HN 0.000 nan 8.290 nan 0.000 0.925