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 1y7u_1_A DATA FIRST_RESID 8 DATA SEQUENCE KGKTANESRV FKTSRVFPTD LNDHNTLFGG KILSEXDXVA SISASRHSRK DATA SEQUENCE ECVTASXDWV DFLHPVRSSD CVSYESFVIW TGRTSXEVFV KVVSEYLISG DATA SEQUENCE EKRIAATSFV TFVALSKENN PVPVPRVIPD TEEEKESHRI AVLRAEQRHI DATA SEQUENCE RKAESKKVAT LLTF 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 8 K HA 0.000 nan 4.320 nan 0.000 0.191 8 K C 0.000 176.574 176.600 -0.044 0.000 0.988 8 K CA 0.000 56.263 56.287 -0.040 0.000 0.838 8 K CB 0.000 32.474 32.500 -0.043 0.000 1.064 9 G N 1.188 109.958 108.800 -0.050 0.000 2.753 9 G HA2 0.616 4.571 3.960 -0.009 0.000 0.295 9 G HA3 0.616 4.571 3.960 -0.009 0.000 0.295 9 G C -1.744 173.124 174.900 -0.052 0.000 1.437 9 G CA -0.555 44.519 45.100 -0.043 0.000 1.094 9 G HN 0.238 nan 8.290 nan 0.000 0.540 10 K N 1.076 121.447 120.400 -0.049 0.000 2.259 10 K HA 0.574 4.888 4.320 -0.009 0.000 0.252 10 K C -0.118 176.508 176.600 0.043 0.000 0.936 10 K CA -0.678 55.584 56.287 -0.043 0.000 0.810 10 K CB 2.375 34.768 32.500 -0.179 0.000 1.143 10 K HN 0.414 nan 8.250 nan 0.000 0.427 11 T N 1.401 115.969 114.554 0.024 0.000 2.930 11 T HA 0.063 4.407 4.350 -0.009 0.000 0.306 11 T C 1.436 176.176 174.700 0.067 0.000 1.045 11 T CA 0.236 62.352 62.100 0.026 0.000 1.134 11 T CB 0.939 69.808 68.868 0.001 0.000 0.961 11 T HN 0.711 nan 8.240 nan 0.000 0.545 12 A N 4.118 126.968 122.820 0.050 0.000 1.917 12 A HA -0.156 4.159 4.320 -0.009 0.000 0.219 12 A C 2.228 179.838 177.584 0.044 0.000 1.182 12 A CA 1.941 54.026 52.037 0.080 0.000 0.633 12 A CB -0.733 18.277 19.000 0.017 0.000 0.819 12 A HN 0.936 nan 8.150 nan 0.000 0.448 13 N N -0.245 118.432 118.700 -0.038 0.000 2.519 13 N HA -0.148 4.587 4.740 -0.009 0.000 0.186 13 N C 1.134 176.665 175.510 0.035 0.000 1.062 13 N CA 1.012 54.042 53.050 -0.034 0.000 0.910 13 N CB -0.122 38.337 38.487 -0.046 0.000 0.958 13 N HN 0.547 nan 8.380 nan 0.000 0.445 14 E N -0.002 120.231 120.200 0.056 0.000 2.204 14 E HA -0.087 4.257 4.350 -0.009 0.000 0.194 14 E C 1.404 178.054 176.600 0.084 0.000 0.989 14 E CA 0.948 57.383 56.400 0.058 0.000 0.824 14 E CB -0.027 29.700 29.700 0.044 0.000 0.756 14 E HN 0.450 nan 8.360 nan 0.000 0.477 15 S N 0.053 115.829 115.700 0.126 0.000 2.578 15 S HA 0.147 4.612 4.470 -0.009 0.000 0.231 15 S C 0.754 175.424 174.600 0.117 0.000 0.994 15 S CA -0.571 57.706 58.200 0.130 0.000 0.956 15 S CB 0.260 63.569 63.200 0.180 0.000 0.870 15 S HN -0.001 nan 8.310 nan 0.000 0.494 16 R N 1.249 121.816 120.500 0.111 0.000 2.570 16 R HA 0.367 4.702 4.340 -0.009 0.000 0.277 16 R C -1.311 174.984 176.300 -0.008 0.000 1.039 16 R CA 0.255 56.396 56.100 0.070 0.000 1.065 16 R CB 0.383 30.690 30.300 0.012 0.000 0.964 16 R HN 0.220 nan 8.270 nan 0.000 0.428 17 V N 5.916 125.756 119.914 -0.124 0.000 2.569 17 V HA 0.396 4.510 4.120 -0.009 0.000 0.301 17 V C -0.997 174.985 176.094 -0.187 0.000 1.044 17 V CA -0.603 61.652 62.300 -0.075 0.000 0.874 17 V CB 1.505 33.307 31.823 -0.036 0.000 1.002 17 V HN 0.601 nan 8.190 nan 0.000 0.424 18 F N 3.276 123.283 119.950 0.096 0.000 2.480 18 F HA 0.730 5.251 4.527 -0.009 0.000 0.329 18 F C 0.183 176.046 175.800 0.105 0.000 1.091 18 F CA -0.588 57.476 58.000 0.107 0.000 0.972 18 F CB 1.899 40.953 39.000 0.090 0.000 1.150 18 F HN 0.278 nan 8.300 nan 0.000 0.467 19 K N 1.697 122.303 120.400 0.345 0.000 2.616 19 K HA 0.298 4.613 4.320 -0.009 0.000 0.255 19 K C -1.494 175.294 176.600 0.312 0.000 0.995 19 K CA -0.378 56.074 56.287 0.276 0.000 0.860 19 K CB 1.715 34.343 32.500 0.214 0.000 1.264 19 K HN 0.727 nan 8.250 nan 0.000 0.451 20 T N 1.046 115.733 114.554 0.221 0.000 2.807 20 T HA 0.619 4.963 4.350 -0.009 0.000 0.279 20 T C -0.807 173.992 174.700 0.165 0.000 0.993 20 T CA -0.204 62.000 62.100 0.174 0.000 0.970 20 T CB 1.388 70.319 68.868 0.105 0.000 0.950 20 T HN 0.391 nan 8.240 nan 0.000 0.441 21 S N 2.685 118.491 115.700 0.177 0.000 2.671 21 S HA 0.652 5.116 4.470 -0.009 0.000 0.299 21 S C -0.463 174.190 174.600 0.089 0.000 1.116 21 S CA -0.951 57.358 58.200 0.182 0.000 0.912 21 S CB 1.813 65.182 63.200 0.282 0.000 1.130 21 S HN 0.835 nan 8.310 nan 0.000 0.501 22 R N 0.289 120.811 120.500 0.035 0.000 2.549 22 R HA 0.587 4.922 4.340 -0.009 0.000 0.267 22 R C -1.265 174.886 176.300 -0.249 0.000 1.045 22 R CA -0.409 55.557 56.100 -0.223 0.000 1.115 22 R CB 0.625 30.617 30.300 -0.513 0.000 1.121 22 R HN 0.419 nan 8.270 nan 0.000 0.543 23 V N 4.668 124.408 119.914 -0.291 0.000 2.304 23 V HA 0.240 4.355 4.120 -0.009 0.000 0.269 23 V C -0.583 175.378 176.094 -0.223 0.000 1.036 23 V CA -0.351 61.868 62.300 -0.135 0.000 0.840 23 V CB 0.175 31.953 31.823 -0.074 0.000 1.036 23 V HN 0.513 nan 8.190 nan 0.000 0.466 24 F N 7.085 127.053 119.950 0.030 0.000 2.429 24 F HA 0.319 4.841 4.527 -0.009 0.000 0.348 24 F C -0.370 175.449 175.800 0.031 0.000 1.109 24 F CA -2.041 55.975 58.000 0.027 0.000 1.232 24 F CB 0.440 39.461 39.000 0.034 0.000 1.157 24 F HN 0.323 nan 8.300 nan 0.000 0.564 25 P HA -0.201 nan 4.420 nan 0.000 0.216 25 P C 1.291 178.677 177.300 0.143 0.000 1.150 25 P CA 1.941 65.109 63.100 0.115 0.000 0.843 25 P CB -0.208 31.546 31.700 0.089 0.000 0.787 26 T N 0.688 115.346 114.554 0.174 0.000 2.685 26 T HA -0.156 4.189 4.350 -0.009 0.000 0.268 26 T C 1.240 176.084 174.700 0.240 0.000 1.034 26 T CA 1.895 64.091 62.100 0.161 0.000 1.149 26 T CB -0.782 68.151 68.868 0.109 0.000 0.860 26 T HN 0.283 nan 8.240 nan 0.000 0.449 27 D N 0.684 121.236 120.400 0.253 0.000 2.340 27 D HA 0.148 4.782 4.640 -0.009 0.000 0.220 27 D C 0.317 176.754 176.300 0.228 0.000 1.039 27 D CA 0.177 54.382 54.000 0.342 0.000 0.866 27 D CB 0.061 41.017 40.800 0.260 0.000 0.913 27 D HN 0.373 nan 8.370 nan 0.000 0.523 28 L N 2.099 123.367 121.223 0.074 0.000 2.312 28 L HA 0.210 4.545 4.340 -0.009 0.000 0.281 28 L C 1.207 177.843 176.870 -0.391 0.000 1.070 28 L CA -0.664 54.077 54.840 -0.165 0.000 0.805 28 L CB 1.192 43.207 42.059 -0.073 0.000 1.174 28 L HN -0.017 nan 8.230 nan 0.000 0.434 29 N N 0.650 118.894 118.700 -0.760 0.000 2.381 29 N HA 0.033 4.767 4.740 -0.009 0.000 0.289 29 N C -0.003 175.340 175.510 -0.278 0.000 1.288 29 N CA -0.769 51.840 53.050 -0.735 0.000 0.960 29 N CB 0.744 38.716 38.487 -0.858 0.000 1.116 29 N HN 0.491 nan 8.380 nan 0.000 0.557 30 D N -1.429 118.850 120.400 -0.203 0.000 2.269 30 D HA -0.042 4.593 4.640 -0.009 0.000 0.208 30 D C 0.609 176.744 176.300 -0.276 0.000 0.963 30 D CA 0.964 54.836 54.000 -0.212 0.000 0.864 30 D CB -0.101 40.559 40.800 -0.233 0.000 0.936 30 D HN 0.491 nan 8.370 nan 0.000 0.505 31 H N -0.651 118.355 119.070 -0.106 0.000 2.538 31 H HA 0.161 4.711 4.556 -0.010 0.000 0.286 31 H C 0.040 175.318 175.328 -0.084 0.000 1.035 31 H CA 0.012 56.012 56.048 -0.080 0.000 1.169 31 H CB -0.185 29.532 29.762 -0.074 0.000 1.417 31 H HN -0.036 nan 8.280 nan 0.000 0.567 32 N N 0.917 119.596 118.700 -0.034 0.000 2.708 32 N HA -0.210 4.525 4.740 -0.009 0.000 0.255 32 N C -1.232 174.251 175.510 -0.045 0.000 1.046 32 N CA 1.156 54.180 53.050 -0.043 0.000 0.715 32 N CB -1.012 37.467 38.487 -0.013 0.000 0.895 32 N HN 0.420 nan 8.380 nan 0.000 0.545 33 T N 0.413 114.906 114.554 -0.102 0.000 2.932 33 T HA 0.479 4.824 4.350 -0.009 0.000 0.318 33 T C -0.146 174.429 174.700 -0.207 0.000 1.265 33 T CA -0.757 61.279 62.100 -0.108 0.000 1.036 33 T CB 0.681 69.500 68.868 -0.081 0.000 1.209 33 T HN 0.261 nan 8.240 nan 0.000 0.484 34 L N 3.447 124.581 121.223 -0.148 0.000 2.483 34 L HA 0.319 4.653 4.340 -0.009 0.000 0.275 34 L C 0.137 176.873 176.870 -0.224 0.000 1.220 34 L CA -0.248 54.509 54.840 -0.139 0.000 0.833 34 L CB 0.187 42.230 42.059 -0.026 0.000 1.102 34 L HN 0.631 nan 8.230 nan 0.000 0.490 35 F N 0.235 120.140 119.950 -0.076 0.000 2.429 35 F HA 0.107 4.636 4.527 0.003 0.000 0.348 35 F C 1.524 177.199 175.800 -0.209 0.000 1.109 35 F CA 0.342 58.276 58.000 -0.110 0.000 1.232 35 F CB 0.926 39.893 39.000 -0.054 0.000 1.157 35 F HN 0.593 nan 8.300 nan 0.000 0.564 36 G N 1.756 110.462 108.800 -0.156 0.000 2.442 36 G HA2 -0.216 3.738 3.960 -0.009 0.000 0.219 36 G HA3 -0.216 3.738 3.960 -0.009 0.000 0.219 36 G C 1.788 176.658 174.900 -0.051 0.000 1.141 36 G CA 0.821 45.627 45.100 -0.490 0.000 0.763 36 G HN 0.910 nan 8.290 nan 0.000 0.554 37 G N 0.948 109.783 108.800 0.059 0.000 2.469 37 G HA2 -0.289 3.665 3.960 -0.009 0.000 0.219 37 G HA3 -0.289 3.665 3.960 -0.009 0.000 0.219 37 G C 1.772 176.726 174.900 0.090 0.000 1.150 37 G CA 1.565 46.711 45.100 0.077 0.000 0.763 37 G HN 0.513 nan 8.290 nan 0.000 0.561 38 K N 0.838 121.306 120.400 0.114 0.000 2.044 38 K HA -0.049 4.265 4.320 -0.009 0.000 0.210 38 K C 2.402 179.090 176.600 0.147 0.000 1.049 38 K CA 1.298 57.660 56.287 0.125 0.000 0.927 38 K CB -0.635 31.969 32.500 0.173 0.000 0.713 38 K HN 0.418 nan 8.250 nan 0.000 0.443 39 I N 0.292 120.976 120.570 0.192 0.000 2.179 39 I HA -0.291 3.873 4.170 -0.009 0.000 0.242 39 I C 2.175 178.449 176.117 0.262 0.000 1.088 39 I CA 1.173 62.661 61.300 0.314 0.000 1.357 39 I CB -0.299 37.937 38.000 0.392 0.000 1.051 39 I HN 0.120 nan 8.210 nan 0.000 0.409 40 L N -0.153 121.212 121.223 0.237 0.000 2.017 40 L HA -0.237 4.098 4.340 -0.009 0.000 0.208 40 L C 2.782 179.695 176.870 0.072 0.000 1.073 40 L CA 1.514 56.452 54.840 0.165 0.000 0.745 40 L CB -0.721 41.441 42.059 0.172 0.000 0.894 40 L HN 0.239 nan 8.230 nan 0.000 0.432 41 S N -0.654 115.076 115.700 0.051 0.000 2.370 41 S HA -0.173 4.291 4.470 -0.009 0.000 0.226 41 S C 1.095 175.663 174.600 -0.052 0.000 1.033 41 S CA 0.964 59.166 58.200 0.003 0.000 1.011 41 S CB -0.080 63.120 63.200 -0.000 0.000 0.852 41 S HN 0.310 nan 8.310 nan 0.000 0.457 47 A N 0.428 123.199 122.820 -0.081 0.000 1.929 47 A HA -0.068 4.246 4.320 -0.009 0.000 0.216 47 A C 2.269 179.592 177.584 -0.436 0.000 1.176 47 A CA 2.236 54.209 52.037 -0.106 0.000 0.628 47 A CB -0.485 18.593 19.000 0.130 0.000 0.816 47 A HN 1.128 nan 8.150 nan 0.000 0.444 48 S N 0.062 115.500 115.700 -0.436 0.000 2.419 48 S HA -0.092 4.372 4.470 -0.009 0.000 0.233 48 S C 1.825 176.150 174.600 -0.457 0.000 1.016 48 S CA 1.335 59.059 58.200 -0.794 0.000 0.974 48 S CB -0.670 62.425 63.200 -0.175 0.000 0.786 48 S HN 0.481 nan 8.310 nan 0.000 0.492 49 I N 1.436 121.855 120.570 -0.252 0.000 2.286 49 I HA -0.100 4.064 4.170 -0.009 0.000 0.245 49 I C 2.725 178.755 176.117 -0.144 0.000 1.104 49 I CA 1.052 62.262 61.300 -0.150 0.000 1.397 49 I CB -0.520 37.431 38.000 -0.083 0.000 1.072 49 I HN 0.310 nan 8.210 nan 0.000 0.417 50 S N 0.872 116.474 115.700 -0.163 0.000 2.368 50 S HA -0.177 4.288 4.470 -0.009 0.000 0.225 50 S C 2.284 176.816 174.600 -0.114 0.000 1.030 50 S CA 1.381 59.523 58.200 -0.096 0.000 0.999 50 S CB -0.351 62.800 63.200 -0.082 0.000 0.844 50 S HN 0.533 nan 8.310 nan 0.000 0.459 51 A N 1.833 124.476 122.820 -0.295 0.000 1.883 51 A HA -0.153 4.161 4.320 -0.009 0.000 0.217 51 A C 2.370 179.889 177.584 -0.108 0.000 1.186 51 A CA 2.250 54.124 52.037 -0.271 0.000 0.624 51 A CB -1.006 17.589 19.000 -0.674 0.000 0.822 51 A HN 0.643 nan 8.150 nan 0.000 0.444 52 S N -0.759 114.860 115.700 -0.134 0.000 2.428 52 S HA -0.068 4.397 4.470 -0.009 0.000 0.230 52 S C 1.962 176.557 174.600 -0.009 0.000 1.014 52 S CA 0.887 59.056 58.200 -0.052 0.000 0.957 52 S CB -0.351 62.813 63.200 -0.061 0.000 0.784 52 S HN 0.576 nan 8.310 nan 0.000 0.499 53 R N 0.168 120.666 120.500 -0.003 0.000 2.075 53 R HA -0.073 4.262 4.340 -0.009 0.000 0.232 53 R C 2.446 178.776 176.300 0.051 0.000 1.126 53 R CA 1.708 57.821 56.100 0.021 0.000 0.963 53 R CB -0.451 29.866 30.300 0.028 0.000 0.858 53 R HN 0.680 nan 8.270 nan 0.000 0.435 54 H N 0.012 119.071 119.070 -0.017 0.000 2.307 54 H HA -0.047 4.503 4.556 -0.009 0.000 0.303 54 H C 2.122 177.447 175.328 -0.005 0.000 1.073 54 H CA 2.169 58.216 56.048 -0.002 0.000 1.338 54 H CB 0.073 29.842 29.762 0.012 0.000 1.389 54 H HN 0.153 nan 8.280 nan 0.000 0.503 55 S N -0.145 115.648 115.700 0.156 0.000 2.470 55 S HA -0.016 4.448 4.470 -0.009 0.000 0.225 55 S C 0.973 175.583 174.600 0.016 0.000 1.006 55 S CA 0.353 58.605 58.200 0.087 0.000 0.934 55 S CB 0.092 63.360 63.200 0.114 0.000 0.778 55 S HN 0.531 nan 8.310 nan 0.000 0.517 56 R N 0.376 120.880 120.500 0.007 0.000 3.758 56 R HA -0.090 4.244 4.340 -0.009 0.000 0.299 56 R C -0.759 175.543 176.300 0.004 0.000 1.182 56 R CA 1.008 57.105 56.100 -0.004 0.000 0.809 56 R CB -2.064 28.225 30.300 -0.019 0.000 1.249 56 R HN 0.468 nan 8.270 nan 0.000 0.497 57 K N 1.153 121.562 120.400 0.014 0.000 2.352 57 K HA 0.325 4.639 4.320 -0.009 0.000 0.240 57 K C 0.203 176.814 176.600 0.019 0.000 1.017 57 K CA -0.732 55.567 56.287 0.020 0.000 0.851 57 K CB 1.100 33.620 32.500 0.033 0.000 1.261 57 K HN 0.138 nan 8.250 nan 0.000 0.451 58 E N 0.918 121.132 120.200 0.024 0.000 2.129 58 E HA 0.228 4.573 4.350 -0.009 0.000 0.283 58 E C -0.388 176.241 176.600 0.049 0.000 1.080 58 E CA -0.389 56.027 56.400 0.027 0.000 0.867 58 E CB 0.239 29.955 29.700 0.027 0.000 1.056 58 E HN 0.281 nan 8.360 nan 0.000 0.404 59 C N 2.750 122.083 119.300 0.055 0.000 2.349 59 C HA 0.616 5.071 4.460 -0.009 0.000 0.361 59 C C 0.339 175.444 174.990 0.193 0.000 1.189 59 C CA -0.640 58.452 59.018 0.122 0.000 2.155 59 C CB 1.230 29.032 27.740 0.104 0.000 2.336 59 C HN 0.590 nan 8.230 nan 0.000 0.540 60 V N 0.747 120.819 119.914 0.263 0.000 2.876 60 V HA 0.557 4.671 4.120 -0.009 0.000 0.312 60 V C 0.021 176.215 176.094 0.167 0.000 1.085 60 V CA -0.200 62.222 62.300 0.204 0.000 0.945 60 V CB 2.443 34.322 31.823 0.095 0.000 1.017 60 V HN 0.986 nan 8.190 nan 0.000 0.428 61 T N 3.625 118.145 114.554 -0.057 0.000 2.729 61 T HA 0.523 4.867 4.350 -0.009 0.000 0.296 61 T C 0.851 175.358 174.700 -0.321 0.000 0.928 61 T CA 0.361 62.123 62.100 -0.563 0.000 1.045 61 T CB 1.241 69.719 68.868 -0.650 0.000 0.902 61 T HN 0.904 nan 8.240 nan 0.000 0.500 62 A N 4.508 127.136 122.820 -0.321 0.000 1.943 62 A HA 0.454 4.768 4.320 -0.009 0.000 0.213 62 A C 1.250 178.727 177.584 -0.178 0.000 1.181 62 A CA 0.823 52.755 52.037 -0.174 0.000 0.653 62 A CB -0.214 18.723 19.000 -0.105 0.000 0.833 62 A HN 1.237 nan 8.150 nan 0.000 0.451 66 W N 1.304 122.579 121.300 -0.041 0.000 2.187 66 W HA 0.455 5.108 4.660 -0.011 0.000 0.348 66 W C -0.781 175.683 176.519 -0.092 0.000 1.282 66 W CA -0.503 56.806 57.345 -0.059 0.000 1.271 66 W CB -0.281 29.146 29.460 -0.055 0.000 1.170 66 W HN 0.043 nan 8.180 nan 0.000 0.583 67 V N 3.748 123.755 119.914 0.154 0.000 2.531 67 V HA 0.204 4.319 4.120 -0.009 0.000 0.301 67 V C -0.663 175.247 176.094 -0.308 0.000 1.034 67 V CA -0.955 61.275 62.300 -0.117 0.000 0.865 67 V CB 1.573 33.209 31.823 -0.312 0.000 0.995 67 V HN 0.543 nan 8.190 nan 0.000 0.424 68 D N 3.721 123.946 120.400 -0.291 0.000 2.256 68 D HA 0.405 5.039 4.640 -0.009 0.000 0.240 68 D C -0.736 175.324 176.300 -0.400 0.000 1.062 68 D CA -0.136 53.698 54.000 -0.277 0.000 0.832 68 D CB 1.913 42.646 40.800 -0.112 0.000 1.135 68 D HN 0.357 nan 8.370 nan 0.000 0.484 69 F N 2.878 122.833 119.950 0.009 0.000 2.515 69 F HA 0.148 4.670 4.527 -0.009 0.000 0.353 69 F C 1.852 177.623 175.800 -0.047 0.000 1.213 69 F CA -0.532 57.469 58.000 0.002 0.000 1.194 69 F CB 0.311 39.319 39.000 0.013 0.000 1.488 69 F HN 0.213 nan 8.300 nan 0.000 0.619 70 L N 1.320 122.552 121.223 0.015 0.000 2.043 70 L HA -0.173 4.162 4.340 -0.009 0.000 0.212 70 L C 0.289 176.911 176.870 -0.414 0.000 1.075 70 L CA 1.439 56.174 54.840 -0.176 0.000 0.752 70 L CB -0.564 41.423 42.059 -0.121 0.000 0.891 70 L HN 0.558 nan 8.230 nan 0.000 0.432 71 H N -2.584 116.541 119.070 0.091 0.000 2.985 71 H HA 0.397 4.948 4.556 -0.009 0.000 0.360 71 H C -2.347 173.023 175.328 0.071 0.000 1.221 71 H CA -1.709 54.377 56.048 0.065 0.000 1.121 71 H CB 1.191 30.980 29.762 0.046 0.000 1.854 71 H HN -0.171 nan 8.280 nan 0.000 0.551 72 P HA 0.204 nan 4.420 nan 0.000 0.279 72 P C -0.911 176.437 177.300 0.080 0.000 1.252 72 P CA -0.529 62.622 63.100 0.084 0.000 0.811 72 P CB 1.571 33.297 31.700 0.044 0.000 1.035 73 V N 3.078 123.014 119.914 0.037 0.000 2.350 73 V HA 0.350 4.464 4.120 -0.009 0.000 0.285 73 V C 0.770 176.864 176.094 0.000 0.000 1.014 73 V CA -0.519 61.797 62.300 0.026 0.000 0.831 73 V CB 0.921 32.757 31.823 0.022 0.000 1.000 73 V HN 0.537 nan 8.190 nan 0.000 0.433 74 R N 2.067 122.570 120.500 0.005 0.000 2.719 74 R HA 0.403 4.738 4.340 -0.009 0.000 0.233 74 R C 1.601 177.877 176.300 -0.039 0.000 1.257 74 R CA 0.020 56.114 56.100 -0.011 0.000 1.109 74 R CB 0.662 30.972 30.300 0.016 0.000 1.447 74 R HN 0.709 nan 8.270 nan 0.000 0.537 75 S N -0.463 115.207 115.700 -0.049 0.000 2.423 75 S HA -0.156 4.309 4.470 -0.009 0.000 0.231 75 S C 1.641 176.167 174.600 -0.124 0.000 1.014 75 S CA 1.373 59.525 58.200 -0.080 0.000 0.965 75 S CB -0.357 62.803 63.200 -0.065 0.000 0.785 75 S HN 0.645 nan 8.310 nan 0.000 0.495 76 S N 0.846 116.470 115.700 -0.126 0.000 2.561 76 S HA 0.108 4.573 4.470 -0.009 0.000 0.225 76 S C 0.287 174.678 174.600 -0.348 0.000 0.977 76 S CA -0.053 57.988 58.200 -0.265 0.000 0.926 76 S CB -0.326 62.735 63.200 -0.231 0.000 0.769 76 S HN 0.446 nan 8.310 nan 0.000 0.533 77 D N 0.456 120.752 120.400 -0.174 0.000 2.529 77 D HA 0.518 5.152 4.640 -0.009 0.000 0.273 77 D C -0.627 175.600 176.300 -0.121 0.000 1.197 77 D CA -0.528 53.397 54.000 -0.124 0.000 1.070 77 D CB 1.591 42.370 40.800 -0.036 0.000 1.134 77 D HN 0.258 nan 8.370 nan 0.000 0.590 78 C N 0.879 120.131 119.300 -0.079 0.000 2.701 78 C HA 0.563 5.017 4.460 -0.009 0.000 0.336 78 C C -1.163 173.799 174.990 -0.047 0.000 1.123 78 C CA -0.466 58.513 59.018 -0.066 0.000 1.326 78 C CB 0.117 27.817 27.740 -0.066 0.000 1.833 78 C HN 0.360 nan 8.230 nan 0.000 0.473 79 V N 4.351 124.243 119.914 -0.036 0.000 2.581 79 V HA 0.963 5.078 4.120 -0.009 0.000 0.303 79 V C -0.128 175.903 176.094 -0.106 0.000 1.041 79 V CA -0.189 62.048 62.300 -0.105 0.000 0.907 79 V CB 1.529 33.274 31.823 -0.131 0.000 0.994 79 V HN 1.045 nan 8.190 nan 0.000 0.442 80 S N 2.691 118.259 115.700 -0.220 0.000 2.541 80 S HA 0.832 5.296 4.470 -0.009 0.000 0.280 80 S C -1.425 173.016 174.600 -0.265 0.000 1.112 80 S CA -0.696 57.455 58.200 -0.083 0.000 0.925 80 S CB 1.306 64.533 63.200 0.046 0.000 1.067 80 S HN 0.660 nan 8.310 nan 0.000 0.479 81 Y N 0.605 120.955 120.300 0.082 0.000 2.468 81 Y HA 0.722 5.267 4.550 -0.009 0.000 0.342 81 Y C 0.310 176.213 175.900 0.005 0.000 1.021 81 Y CA -0.837 57.276 58.100 0.022 0.000 1.079 81 Y CB 1.587 40.045 38.460 -0.004 0.000 1.226 81 Y HN 0.859 nan 8.280 nan 0.000 0.460 82 E N 1.432 121.661 120.200 0.048 0.000 2.292 82 E HA 0.703 5.048 4.350 -0.009 0.000 0.272 82 E C -1.624 174.875 176.600 -0.168 0.000 0.881 82 E CA -0.651 55.678 56.400 -0.119 0.000 0.754 82 E CB 1.572 31.233 29.700 -0.066 0.000 1.201 82 E HN 0.669 nan 8.360 nan 0.000 0.425 83 S N 2.757 118.345 115.700 -0.187 0.000 2.537 83 S HA 0.816 5.281 4.470 -0.009 0.000 0.270 83 S C -1.026 173.521 174.600 -0.089 0.000 1.142 83 S CA -0.866 57.172 58.200 -0.270 0.000 0.870 83 S CB 0.783 63.856 63.200 -0.212 0.000 1.112 83 S HN 0.502 nan 8.310 nan 0.000 0.466 84 F N -1.255 118.690 119.950 -0.009 0.000 2.693 84 F HA 0.735 5.258 4.527 -0.008 0.000 0.309 84 F C -1.296 174.543 175.800 0.064 0.000 1.129 84 F CA -1.487 56.521 58.000 0.014 0.000 0.948 84 F CB 0.619 39.632 39.000 0.021 0.000 1.315 84 F HN 0.447 nan 8.300 nan 0.000 0.447 85 V N 2.716 122.764 119.914 0.223 0.000 2.614 85 V HA 0.235 4.349 4.120 -0.009 0.000 0.291 85 V C 0.677 176.937 176.094 0.276 0.000 1.049 85 V CA 0.114 62.487 62.300 0.122 0.000 1.038 85 V CB 0.949 32.688 31.823 -0.141 0.000 0.980 85 V HN 0.833 nan 8.190 nan 0.000 0.481 86 I N 1.000 121.762 120.570 0.320 0.000 4.338 86 I HA 0.365 4.529 4.170 -0.009 0.000 0.315 86 I C 0.385 176.807 176.117 0.509 0.000 1.262 86 I CA -0.082 61.472 61.300 0.422 0.000 1.298 86 I CB 0.349 38.644 38.000 0.492 0.000 1.257 86 I HN 0.576 nan 8.210 nan 0.000 0.444 87 W N 3.219 124.656 121.300 0.229 0.000 2.736 87 W HA 0.668 5.322 4.660 -0.009 0.000 0.335 87 W C -0.929 175.646 176.519 0.094 0.000 1.059 87 W CA -0.422 57.042 57.345 0.199 0.000 1.226 87 W CB 1.774 31.262 29.460 0.047 0.000 1.416 87 W HN 0.005 nan 8.180 nan 0.000 0.505 88 T N 2.249 116.359 114.554 -0.740 0.000 2.893 88 T HA 0.761 5.106 4.350 -0.009 0.000 0.293 88 T C -0.035 173.847 174.700 -1.363 0.000 1.027 88 T CA -0.484 61.176 62.100 -0.733 0.000 0.988 88 T CB 1.554 70.236 68.868 -0.310 0.000 1.043 88 T HN 0.668 nan 8.240 nan 0.000 0.461 89 G N 0.617 108.917 108.800 -0.832 0.000 2.945 89 G HA2 0.395 4.349 3.960 -0.009 0.000 0.156 89 G HA3 0.395 4.349 3.960 -0.009 0.000 0.156 89 G C 0.629 175.408 174.900 -0.202 0.000 1.375 89 G CA -0.613 44.201 45.100 -0.476 0.000 1.039 89 G HN 0.825 nan 8.290 nan 0.000 0.586 90 R N -1.909 118.560 120.500 -0.051 0.000 2.105 90 R HA 0.115 4.449 4.340 -0.009 0.000 0.214 90 R C 1.895 178.201 176.300 0.008 0.000 1.091 90 R CA 1.534 57.621 56.100 -0.022 0.000 1.007 90 R CB -0.061 30.243 30.300 0.007 0.000 0.912 90 R HN 0.457 nan 8.270 nan 0.000 0.450 91 T N -0.198 114.380 114.554 0.038 0.000 2.959 91 T HA 0.141 4.486 4.350 -0.009 0.000 0.254 91 T C 0.198 174.951 174.700 0.088 0.000 1.003 91 T CA 0.299 62.434 62.100 0.060 0.000 0.950 91 T CB 0.415 69.320 68.868 0.062 0.000 1.090 91 T HN 0.403 nan 8.240 nan 0.000 0.503 95 V N 3.706 123.768 119.914 0.246 0.000 2.370 95 V HA 0.382 4.497 4.120 -0.009 0.000 0.283 95 V C -0.224 175.851 176.094 -0.031 0.000 1.023 95 V CA -0.666 61.699 62.300 0.108 0.000 0.857 95 V CB 0.666 32.548 31.823 0.098 0.000 0.985 95 V HN 0.550 nan 8.190 nan 0.000 0.443 96 F N 6.152 125.861 119.950 -0.403 0.000 2.399 96 F HA 0.664 5.187 4.527 -0.008 0.000 0.342 96 F C -0.183 175.217 175.800 -0.666 0.000 1.106 96 F CA -0.220 57.318 58.000 -0.770 0.000 1.196 96 F CB 1.195 39.638 39.000 -0.927 0.000 1.163 96 F HN 0.263 nan 8.300 nan 0.000 0.547 97 V N 5.979 125.002 119.914 -1.484 0.000 2.638 97 V HA 0.389 4.503 4.120 -0.009 0.000 0.306 97 V C -0.802 174.611 176.094 -1.136 0.000 1.052 97 V CA -1.160 60.563 62.300 -0.962 0.000 0.885 97 V CB 1.752 33.298 31.823 -0.461 0.000 0.999 97 V HN 0.748 nan 8.190 nan 0.000 0.424 98 K N 3.270 123.285 120.400 -0.642 0.000 2.345 98 K HA 0.791 5.106 4.320 -0.009 0.000 0.255 98 K C -1.817 174.687 176.600 -0.159 0.000 0.934 98 K CA -0.496 55.579 56.287 -0.352 0.000 0.801 98 K CB 2.176 34.628 32.500 -0.081 0.000 1.137 98 K HN 0.492 nan 8.250 nan 0.000 0.424 99 V N 4.652 124.483 119.914 -0.137 0.000 2.378 99 V HA 0.366 4.481 4.120 -0.009 0.000 0.288 99 V C -0.763 175.258 176.094 -0.122 0.000 1.016 99 V CA -0.858 61.323 62.300 -0.198 0.000 0.840 99 V CB 1.591 33.322 31.823 -0.153 0.000 0.994 99 V HN 0.533 nan 8.190 nan 0.000 0.431 100 V N 4.277 124.105 119.914 -0.143 0.000 2.487 100 V HA 0.564 4.679 4.120 -0.009 0.000 0.298 100 V C 0.218 176.267 176.094 -0.075 0.000 1.028 100 V CA -0.471 61.793 62.300 -0.060 0.000 0.860 100 V CB 2.236 34.054 31.823 -0.008 0.000 0.991 100 V HN 0.962 nan 8.190 nan 0.000 0.427 101 S N 3.183 118.861 115.700 -0.036 0.000 2.578 101 S HA 0.754 5.219 4.470 -0.009 0.000 0.283 101 S C -0.617 173.979 174.600 -0.006 0.000 1.195 101 S CA -0.654 57.530 58.200 -0.027 0.000 1.050 101 S CB 1.999 65.199 63.200 -0.001 0.000 1.012 101 S HN 0.850 nan 8.310 nan 0.000 0.511 102 E N 1.537 121.737 120.200 -0.001 0.000 2.263 102 E HA 0.252 4.596 4.350 -0.009 0.000 0.268 102 E C -1.811 174.812 176.600 0.037 0.000 0.884 102 E CA -0.794 55.620 56.400 0.024 0.000 0.766 102 E CB 1.247 30.952 29.700 0.008 0.000 1.196 102 E HN 0.737 nan 8.360 nan 0.000 0.416 103 Y N 4.927 125.205 120.300 -0.036 0.000 2.544 103 Y HA 0.037 4.582 4.550 -0.009 0.000 0.330 103 Y C 0.987 176.869 175.900 -0.030 0.000 1.136 103 Y CA 0.429 58.509 58.100 -0.033 0.000 1.417 103 Y CB 0.648 39.089 38.460 -0.032 0.000 1.229 103 Y HN 0.685 nan 8.280 nan 0.000 0.532 104 L N 5.451 126.414 121.223 -0.435 0.000 2.201 104 L HA -0.191 4.144 4.340 -0.009 0.000 0.212 104 L C 1.583 178.384 176.870 -0.114 0.000 1.105 104 L CA 1.201 55.889 54.840 -0.253 0.000 0.775 104 L CB -0.286 41.593 42.059 -0.301 0.000 0.913 104 L HN 0.727 nan 8.230 nan 0.000 0.440 105 I N -1.864 118.688 120.570 -0.031 0.000 2.927 105 I HA -0.069 4.095 4.170 -0.009 0.000 0.268 105 I C 2.240 178.521 176.117 0.273 0.000 1.153 105 I CA 0.381 61.799 61.300 0.196 0.000 1.459 105 I CB 0.226 38.418 38.000 0.320 0.000 1.149 105 I HN 0.061 nan 8.210 nan 0.000 0.443 106 S N 0.221 116.210 115.700 0.481 0.000 2.371 106 S HA 0.142 4.606 4.470 -0.009 0.000 0.221 106 S C 1.751 176.419 174.600 0.113 0.000 1.036 106 S CA 0.998 59.299 58.200 0.169 0.000 0.965 106 S CB 0.154 63.345 63.200 -0.015 0.000 0.845 106 S HN 0.601 nan 8.310 nan 0.000 0.475 107 G N 1.217 110.105 108.800 0.146 0.000 2.213 107 G HA2 -0.190 3.764 3.960 -0.009 0.000 0.226 107 G HA3 -0.190 3.764 3.960 -0.009 0.000 0.226 107 G C -0.278 174.658 174.900 0.060 0.000 0.992 107 G CA -0.216 44.929 45.100 0.075 0.000 0.632 107 G HN 0.381 nan 8.290 nan 0.000 0.511 108 E N 1.859 122.097 120.200 0.062 0.000 2.606 108 E HA 0.190 4.534 4.350 -0.009 0.000 0.248 108 E C 0.681 177.297 176.600 0.027 0.000 1.005 108 E CA 0.796 57.207 56.400 0.018 0.000 0.946 108 E CB 0.431 30.113 29.700 -0.029 0.000 0.928 108 E HN 0.574 nan 8.360 nan 0.000 0.494 109 K N 2.779 123.183 120.400 0.007 0.000 2.168 109 K HA 0.618 4.932 4.320 -0.009 0.000 0.239 109 K C 0.228 176.813 176.600 -0.025 0.000 0.999 109 K CA -0.833 55.455 56.287 0.003 0.000 0.900 109 K CB 1.611 34.119 32.500 0.013 0.000 1.111 109 K HN 0.488 nan 8.250 nan 0.000 0.452 110 R N -0.089 120.394 120.500 -0.028 0.000 2.725 110 R HA 0.219 4.553 4.340 -0.009 0.000 0.254 110 R C -1.375 174.925 176.300 0.001 0.000 1.076 110 R CA -0.889 55.181 56.100 -0.050 0.000 0.940 110 R CB -0.002 30.185 30.300 -0.188 0.000 1.260 110 R HN 0.582 nan 8.270 nan 0.000 0.466 111 I N 1.846 122.447 120.570 0.051 0.000 2.436 111 I HA 0.421 4.586 4.170 -0.009 0.000 0.289 111 I C 0.671 176.877 176.117 0.148 0.000 1.083 111 I CA 0.332 61.680 61.300 0.080 0.000 1.372 111 I CB 1.380 39.434 38.000 0.091 0.000 1.408 111 I HN 0.835 nan 8.210 nan 0.000 0.516 112 A N 5.687 128.578 122.820 0.120 0.000 2.081 112 A HA 0.762 5.077 4.320 -0.009 0.000 0.214 112 A C 1.057 178.722 177.584 0.136 0.000 1.158 112 A CA 0.754 52.899 52.037 0.180 0.000 0.724 112 A CB -0.388 18.705 19.000 0.154 0.000 0.826 112 A HN 1.379 nan 8.150 nan 0.000 0.463 113 A N -1.924 120.931 122.820 0.059 0.000 2.569 113 A HA 0.593 4.908 4.320 -0.009 0.000 0.292 113 A C -0.424 177.113 177.584 -0.078 0.000 1.032 113 A CA 0.164 52.186 52.037 -0.025 0.000 0.669 113 A CB 0.046 19.016 19.000 -0.050 0.000 1.290 113 A HN 1.083 nan 8.150 nan 0.000 0.422 114 T N -1.750 112.730 114.554 -0.123 0.000 2.816 114 T HA 0.940 5.285 4.350 -0.009 0.000 0.299 114 T C -0.294 174.251 174.700 -0.258 0.000 1.230 114 T CA -0.019 61.928 62.100 -0.254 0.000 1.007 114 T CB 1.487 70.298 68.868 -0.095 0.000 1.289 114 T HN 2.351 nan 8.240 nan 0.000 0.508 115 S N -0.679 114.731 115.700 -0.484 0.000 2.663 115 S HA 0.641 5.106 4.470 -0.009 0.000 0.264 115 S C -2.369 171.918 174.600 -0.521 0.000 1.112 115 S CA -0.910 57.116 58.200 -0.290 0.000 0.823 115 S CB 0.583 63.681 63.200 -0.170 0.000 1.111 115 S HN 0.660 nan 8.310 nan 0.000 0.476 116 F N 1.364 121.217 119.950 -0.161 0.000 2.529 116 F HA 0.677 5.198 4.527 -0.010 0.000 0.320 116 F C -0.222 175.497 175.800 -0.135 0.000 1.118 116 F CA -0.627 57.304 58.000 -0.115 0.000 0.915 116 F CB 2.057 40.992 39.000 -0.107 0.000 1.161 116 F HN 0.315 nan 8.300 nan 0.000 0.445 117 V N 1.833 121.788 119.914 0.067 0.000 2.495 117 V HA 0.523 4.637 4.120 -0.009 0.000 0.298 117 V C -0.260 175.846 176.094 0.020 0.000 1.031 117 V CA -0.745 61.547 62.300 -0.013 0.000 0.871 117 V CB 1.836 33.680 31.823 0.034 0.000 0.988 117 V HN 0.778 nan 8.190 nan 0.000 0.432 118 T N 5.349 119.815 114.554 -0.146 0.000 2.767 118 T HA 0.686 5.030 4.350 -0.009 0.000 0.284 118 T C -0.730 173.823 174.700 -0.246 0.000 0.973 118 T CA 0.052 62.110 62.100 -0.071 0.000 0.996 118 T CB 0.428 69.242 68.868 -0.091 0.000 0.927 118 T HN 0.332 nan 8.240 nan 0.000 0.456 119 F N 1.449 121.424 119.950 0.042 0.000 2.546 119 F HA 0.653 5.174 4.527 -0.009 0.000 0.320 119 F C -0.194 175.637 175.800 0.052 0.000 1.076 119 F CA -1.037 56.985 58.000 0.036 0.000 0.928 119 F CB 1.823 40.840 39.000 0.029 0.000 1.189 119 F HN 0.173 nan 8.300 nan 0.000 0.465 120 V N 2.372 122.417 119.914 0.218 0.000 2.444 120 V HA 0.658 4.772 4.120 -0.009 0.000 0.294 120 V C -0.273 175.907 176.094 0.142 0.000 1.022 120 V CA -1.093 61.296 62.300 0.149 0.000 0.850 120 V CB 1.469 33.348 31.823 0.093 0.000 0.992 120 V HN 0.895 nan 8.190 nan 0.000 0.426 121 A N 6.634 129.526 122.820 0.120 0.000 2.409 121 A HA 0.728 5.043 4.320 -0.009 0.000 0.262 121 A C -0.491 177.136 177.584 0.072 0.000 1.113 121 A CA -0.021 52.072 52.037 0.093 0.000 0.790 121 A CB 0.086 19.135 19.000 0.082 0.000 1.046 121 A HN 0.792 nan 8.150 nan 0.000 0.496 122 L N 2.217 123.477 121.223 0.062 0.000 2.341 122 L HA 0.500 4.835 4.340 -0.009 0.000 0.267 122 L C 0.745 177.638 176.870 0.037 0.000 1.009 122 L CA -0.729 54.140 54.840 0.049 0.000 0.819 122 L CB 2.294 44.382 42.059 0.048 0.000 1.323 122 L HN 0.883 nan 8.230 nan 0.000 0.425 123 S N 0.205 115.924 115.700 0.031 0.000 2.632 123 S HA 0.244 4.708 4.470 -0.009 0.000 0.267 123 S C 0.693 175.306 174.600 0.022 0.000 1.276 123 S CA -0.756 57.459 58.200 0.024 0.000 0.998 123 S CB 1.144 64.357 63.200 0.021 0.000 0.953 123 S HN 0.625 nan 8.310 nan 0.000 0.547 124 K N 0.818 121.228 120.400 0.018 0.000 2.442 124 K HA -0.104 4.210 4.320 -0.009 0.000 0.200 124 K C 0.570 177.180 176.600 0.016 0.000 1.045 124 K CA 1.315 57.612 56.287 0.016 0.000 0.937 124 K CB -0.251 32.257 32.500 0.013 0.000 0.757 124 K HN 0.741 nan 8.250 nan 0.000 0.474 125 E N 0.214 120.424 120.200 0.017 0.000 2.989 125 E HA 0.097 4.442 4.350 -0.009 0.000 0.207 125 E C -0.760 175.851 176.600 0.018 0.000 0.989 125 E CA -0.457 55.952 56.400 0.016 0.000 1.186 125 E CB -0.322 29.386 29.700 0.014 0.000 1.141 125 E HN 0.026 nan 8.360 nan 0.000 0.454 126 N N 1.434 120.147 118.700 0.022 0.000 2.735 126 N HA -0.152 4.583 4.740 -0.009 0.000 0.248 126 N C -1.193 174.332 175.510 0.026 0.000 1.083 126 N CA 0.660 53.725 53.050 0.025 0.000 0.703 126 N CB -1.095 37.406 38.487 0.022 0.000 1.005 126 N HN 0.345 nan 8.380 nan 0.000 0.550 127 N N 0.333 119.049 118.700 0.026 0.000 2.392 127 N HA 0.349 5.084 4.740 -0.009 0.000 0.283 127 N C -2.627 172.902 175.510 0.031 0.000 1.003 127 N CA -1.282 51.783 53.050 0.026 0.000 0.892 127 N CB 1.354 39.854 38.487 0.022 0.000 1.193 127 N HN -0.004 nan 8.380 nan 0.000 0.487 128 P HA 0.009 nan 4.420 nan 0.000 0.266 128 P C -0.507 176.816 177.300 0.038 0.000 1.193 128 P CA 0.137 63.263 63.100 0.043 0.000 0.770 128 P CB 0.770 32.498 31.700 0.046 0.000 0.836 129 V N 5.119 125.058 119.914 0.042 0.000 2.709 129 V HA 0.361 4.476 4.120 -0.009 0.000 0.308 129 V C -2.146 173.970 176.094 0.037 0.000 1.062 129 V CA -2.145 60.176 62.300 0.035 0.000 0.901 129 V CB 2.063 33.905 31.823 0.031 0.000 1.003 129 V HN 0.551 nan 8.190 nan 0.000 0.425 130 P HA 0.028 nan 4.420 nan 0.000 0.266 130 P C -0.816 176.503 177.300 0.032 0.000 1.186 130 P CA 0.431 63.546 63.100 0.024 0.000 0.767 130 P CB 0.930 32.638 31.700 0.013 0.000 0.820 131 V N 4.516 124.453 119.914 0.039 0.000 2.823 131 V HA 0.341 4.456 4.120 -0.009 0.000 0.312 131 V C -2.002 174.134 176.094 0.070 0.000 1.072 131 V CA -2.018 60.325 62.300 0.072 0.000 0.937 131 V CB 1.719 33.612 31.823 0.117 0.000 1.013 131 V HN 0.511 nan 8.190 nan 0.000 0.430 132 P HA 0.126 nan 4.420 nan 0.000 0.271 132 P C -0.646 176.739 177.300 0.142 0.000 1.233 132 P CA -0.163 62.933 63.100 -0.007 0.000 0.795 132 P CB 0.415 31.956 31.700 -0.265 0.000 0.936 133 R N 0.421 120.956 120.500 0.060 0.000 2.536 133 R HA 0.464 4.798 4.340 -0.009 0.000 0.279 133 R C -1.024 175.353 176.300 0.129 0.000 1.001 133 R CA -0.750 55.380 56.100 0.049 0.000 1.027 133 R CB 0.621 30.909 30.300 -0.020 0.000 1.096 133 R HN 0.181 nan 8.270 nan 0.000 0.502 134 V N 5.031 124.998 119.914 0.089 0.000 2.617 134 V HA 0.395 4.509 4.120 -0.009 0.000 0.298 134 V C 0.244 176.339 176.094 0.000 0.000 1.048 134 V CA -0.717 61.657 62.300 0.123 0.000 0.964 134 V CB 1.488 33.351 31.823 0.067 0.000 1.004 134 V HN 0.741 nan 8.190 nan 0.000 0.466 135 I N 3.195 123.768 120.570 0.005 0.000 2.476 135 I HA 0.555 4.719 4.170 -0.009 0.000 0.281 135 I C -2.893 173.195 176.117 -0.048 0.000 1.040 135 I CA -2.371 58.898 61.300 -0.052 0.000 1.094 135 I CB 2.484 40.461 38.000 -0.038 0.000 1.219 135 I HN 0.425 nan 8.210 nan 0.000 0.450 136 P HA 0.238 nan 4.420 nan 0.000 0.271 136 P C -0.854 176.414 177.300 -0.054 0.000 1.226 136 P CA 0.119 63.183 63.100 -0.059 0.000 0.765 136 P CB 0.994 32.650 31.700 -0.073 0.000 0.835 137 D N 0.486 120.853 120.400 -0.055 0.000 2.584 137 D HA 0.002 4.636 4.640 -0.009 0.000 0.254 137 D C 0.444 176.720 176.300 -0.040 0.000 1.085 137 D CA 1.139 55.111 54.000 -0.046 0.000 0.971 137 D CB -0.830 39.941 40.800 -0.048 0.000 1.103 137 D HN 0.257 nan 8.370 nan 0.000 0.453 138 T N 1.074 115.595 114.554 -0.054 0.000 2.788 138 T HA -0.075 4.270 4.350 -0.009 0.000 0.333 138 T C 1.308 175.995 174.700 -0.022 0.000 1.090 138 T CA 0.290 62.365 62.100 -0.042 0.000 1.094 138 T CB 0.949 69.779 68.868 -0.063 0.000 0.999 138 T HN 0.099 nan 8.240 nan 0.000 0.549 139 E N 0.491 120.685 120.200 -0.010 0.000 2.107 139 E HA -0.151 4.193 4.350 -0.009 0.000 0.191 139 E C 2.049 178.654 176.600 0.008 0.000 0.982 139 E CA 0.982 57.383 56.400 0.003 0.000 0.809 139 E CB 0.050 29.753 29.700 0.006 0.000 0.756 139 E HN 0.773 nan 8.360 nan 0.000 0.459 140 E N 0.425 120.625 120.200 -0.000 0.000 2.077 140 E HA -0.220 4.125 4.350 -0.009 0.000 0.193 140 E C 1.797 178.399 176.600 0.004 0.000 0.989 140 E CA 1.289 57.690 56.400 0.002 0.000 0.800 140 E CB 0.098 29.799 29.700 0.002 0.000 0.746 140 E HN 0.337 nan 8.360 nan 0.000 0.452 141 E N 0.310 120.503 120.200 -0.011 0.000 2.153 141 E HA -0.172 4.172 4.350 -0.009 0.000 0.194 141 E C 2.080 178.732 176.600 0.087 0.000 0.988 141 E CA 0.796 57.208 56.400 0.020 0.000 0.811 141 E CB 0.018 29.680 29.700 -0.064 0.000 0.746 141 E HN 0.195 nan 8.360 nan 0.000 0.466 142 K N 0.920 121.356 120.400 0.059 0.000 2.097 142 K HA -0.117 4.198 4.320 -0.009 0.000 0.205 142 K C 2.072 178.746 176.600 0.123 0.000 1.050 142 K CA 0.906 57.249 56.287 0.094 0.000 0.938 142 K CB 0.003 32.534 32.500 0.051 0.000 0.718 142 K HN 0.156 nan 8.250 nan 0.000 0.442 143 E N 0.496 120.739 120.200 0.072 0.000 2.047 143 E HA -0.115 4.230 4.350 -0.009 0.000 0.191 143 E C 2.134 178.768 176.600 0.057 0.000 0.987 143 E CA 0.965 57.397 56.400 0.054 0.000 0.799 143 E CB 0.027 29.744 29.700 0.027 0.000 0.752 143 E HN 0.108 nan 8.360 nan 0.000 0.449 144 S N -0.218 115.508 115.700 0.043 0.000 2.399 144 S HA -0.177 4.287 4.470 -0.009 0.000 0.231 144 S C 1.767 176.461 174.600 0.157 0.000 1.022 144 S CA 0.799 59.015 58.200 0.027 0.000 0.983 144 S CB -0.302 62.813 63.200 -0.142 0.000 0.803 144 S HN 0.383 nan 8.310 nan 0.000 0.480 145 H N 0.925 120.063 119.070 0.113 0.000 2.428 145 H HA 0.086 4.636 4.556 -0.009 0.000 0.296 145 H C 2.453 177.846 175.328 0.108 0.000 1.062 145 H CA 0.922 57.063 56.048 0.154 0.000 1.350 145 H CB 0.005 29.855 29.762 0.146 0.000 1.403 145 H HN 0.130 nan 8.280 nan 0.000 0.533 146 R N 0.963 121.478 120.500 0.024 0.000 2.073 146 R HA -0.075 4.260 4.340 -0.009 0.000 0.234 146 R C 2.630 178.852 176.300 -0.129 0.000 1.134 146 R CA 1.066 57.141 56.100 -0.042 0.000 0.952 146 R CB -0.583 29.732 30.300 0.026 0.000 0.850 146 R HN 0.416 nan 8.270 nan 0.000 0.433 147 I N 0.462 120.974 120.570 -0.096 0.000 2.226 147 I HA -0.261 3.903 4.170 -0.009 0.000 0.245 147 I C 2.474 178.353 176.117 -0.396 0.000 1.100 147 I CA 1.335 62.535 61.300 -0.166 0.000 1.374 147 I CB -0.460 37.517 38.000 -0.038 0.000 1.057 147 I HN 0.135 nan 8.210 nan 0.000 0.413 148 A N 0.457 123.042 122.820 -0.393 0.000 1.933 148 A HA -0.145 4.169 4.320 -0.009 0.000 0.218 148 A C 2.436 179.615 177.584 -0.674 0.000 1.175 148 A CA 1.586 53.255 52.037 -0.613 0.000 0.628 148 A CB -0.897 18.015 19.000 -0.147 0.000 0.814 148 A HN 0.253 nan 8.150 nan 0.000 0.444 149 V N 0.044 119.655 119.914 -0.505 0.000 2.332 149 V HA -0.269 3.846 4.120 -0.009 0.000 0.248 149 V C 2.539 178.393 176.094 -0.400 0.000 1.055 149 V CA 2.055 64.099 62.300 -0.427 0.000 1.038 149 V CB -0.701 31.001 31.823 -0.202 0.000 0.651 149 V HN 0.587 nan 8.190 nan 0.000 0.450 150 L N -0.759 120.262 121.223 -0.337 0.000 2.109 150 L HA -0.090 4.245 4.340 -0.009 0.000 0.207 150 L C 2.679 179.331 176.870 -0.364 0.000 1.086 150 L CA 1.364 56.038 54.840 -0.276 0.000 0.760 150 L CB -0.514 41.427 42.059 -0.197 0.000 0.910 150 L HN 0.215 nan 8.230 nan 0.000 0.437 151 R N -0.061 120.126 120.500 -0.521 0.000 2.193 151 R HA 0.030 4.365 4.340 -0.009 0.000 0.213 151 R C 2.175 178.104 176.300 -0.617 0.000 1.055 151 R CA 0.886 56.633 56.100 -0.588 0.000 0.995 151 R CB -0.205 29.623 30.300 -0.786 0.000 0.893 151 R HN 0.274 nan 8.270 nan 0.000 0.459 152 A N 1.025 123.403 122.820 -0.738 0.000 2.167 152 A HA -0.086 4.229 4.320 -0.009 0.000 0.214 152 A C 1.617 178.863 177.584 -0.563 0.000 1.151 152 A CA 0.814 52.337 52.037 -0.857 0.000 0.735 152 A CB -0.027 18.044 19.000 -1.549 0.000 0.802 152 A HN 0.269 nan 8.150 nan 0.000 0.467 153 E N -0.257 119.715 120.200 -0.380 0.000 2.102 153 E HA -0.159 4.186 4.350 -0.009 0.000 0.190 153 E C 1.965 178.473 176.600 -0.153 0.000 0.971 153 E CA 1.115 57.414 56.400 -0.168 0.000 0.821 153 E CB -0.101 29.537 29.700 -0.104 0.000 0.777 153 E HN 0.929 nan 8.360 nan 0.000 0.460 154 Q N 1.070 120.737 119.800 -0.222 0.000 2.482 154 Q HA -0.016 4.319 4.340 -0.009 0.000 0.209 154 Q C 1.876 177.729 176.000 -0.245 0.000 0.961 154 Q CA 0.348 56.051 55.803 -0.167 0.000 0.945 154 Q CB -0.216 28.440 28.738 -0.137 0.000 1.012 154 Q HN 0.058 nan 8.270 nan 0.000 0.515 155 R N 0.952 121.196 120.500 -0.427 0.000 2.113 155 R HA -0.257 4.078 4.340 -0.009 0.000 0.244 155 R C 1.430 177.497 176.300 -0.388 0.000 1.142 155 R CA 2.081 57.889 56.100 -0.487 0.000 0.953 155 R CB -0.474 29.416 30.300 -0.683 0.000 0.860 155 R HN 0.510 nan 8.270 nan 0.000 0.438 156 H N 0.781 119.796 119.070 -0.092 0.000 2.357 156 H HA -0.086 4.465 4.556 -0.009 0.000 0.301 156 H C 2.319 177.621 175.328 -0.043 0.000 1.082 156 H CA 1.537 57.551 56.048 -0.056 0.000 1.342 156 H CB -0.134 29.602 29.762 -0.044 0.000 1.389 156 H HN 0.251 nan 8.280 nan 0.000 0.511 157 I N 1.180 121.778 120.570 0.048 0.000 2.142 157 I HA -0.210 3.954 4.170 -0.009 0.000 0.240 157 I C 2.520 178.639 176.117 0.003 0.000 1.078 157 I CA 0.880 62.195 61.300 0.025 0.000 1.343 157 I CB -0.974 37.034 38.000 0.014 0.000 1.046 157 I HN 0.108 nan 8.210 nan 0.000 0.405 158 R N 1.354 121.835 120.500 -0.031 0.000 2.115 158 R HA -0.219 4.115 4.340 -0.009 0.000 0.239 158 R C 2.214 178.499 176.300 -0.026 0.000 1.133 158 R CA 1.578 57.659 56.100 -0.032 0.000 0.935 158 R CB -0.998 29.255 30.300 -0.079 0.000 0.853 158 R HN 0.427 nan 8.270 nan 0.000 0.433 159 K N 0.294 120.670 120.400 -0.040 0.000 2.059 159 K HA -0.181 4.133 4.320 -0.009 0.000 0.212 159 K C 2.079 178.678 176.600 -0.001 0.000 1.050 159 K CA 1.819 58.092 56.287 -0.023 0.000 0.927 159 K CB -0.174 32.319 32.500 -0.012 0.000 0.714 159 K HN 0.210 nan 8.250 nan 0.000 0.447 160 A N 1.332 124.159 122.820 0.012 0.000 1.883 160 A HA -0.234 4.081 4.320 -0.009 0.000 0.217 160 A C 1.872 179.462 177.584 0.009 0.000 1.186 160 A CA 1.969 54.015 52.037 0.016 0.000 0.624 160 A CB -0.569 18.445 19.000 0.024 0.000 0.822 160 A HN 0.509 nan 8.150 nan 0.000 0.444 161 E N -0.232 119.972 120.200 0.008 0.000 2.110 161 E HA -0.114 4.231 4.350 -0.009 0.000 0.193 161 E C 2.306 178.907 176.600 0.001 0.000 0.988 161 E CA 1.186 57.590 56.400 0.006 0.000 0.804 161 E CB -0.162 29.545 29.700 0.011 0.000 0.745 161 E HN 0.590 nan 8.360 nan 0.000 0.458 162 S N 0.888 116.586 115.700 -0.003 0.000 2.356 162 S HA -0.131 4.334 4.470 -0.009 0.000 0.223 162 S C 1.773 176.367 174.600 -0.010 0.000 1.032 162 S CA 1.002 59.196 58.200 -0.010 0.000 1.005 162 S CB -0.061 63.129 63.200 -0.017 0.000 0.867 162 S HN 0.182 nan 8.310 nan 0.000 0.449 163 K N 1.074 121.472 120.400 -0.003 0.000 2.147 163 K HA -0.046 4.268 4.320 -0.009 0.000 0.205 163 K C 2.249 178.852 176.600 0.003 0.000 1.049 163 K CA 0.710 56.998 56.287 0.002 0.000 0.936 163 K CB -0.069 32.436 32.500 0.009 0.000 0.722 163 K HN 0.135 nan 8.250 nan 0.000 0.446 164 K N 1.235 121.637 120.400 0.003 0.000 2.025 164 K HA -0.104 4.210 4.320 -0.009 0.000 0.207 164 K C 1.947 178.546 176.600 -0.001 0.000 1.049 164 K CA 1.183 57.472 56.287 0.004 0.000 0.933 164 K CB -0.115 32.388 32.500 0.005 0.000 0.714 164 K HN -0.062 nan 8.250 nan 0.000 0.438 165 V N 1.710 121.619 119.914 -0.009 0.000 2.407 165 V HA -0.245 3.870 4.120 -0.009 0.000 0.248 165 V C 2.557 178.632 176.094 -0.032 0.000 1.055 165 V CA 1.810 64.099 62.300 -0.018 0.000 1.049 165 V CB -0.788 31.021 31.823 -0.022 0.000 0.662 165 V HN 0.420 nan 8.190 nan 0.000 0.455 166 A N 1.189 123.989 122.820 -0.034 0.000 1.834 166 A HA -0.283 4.032 4.320 -0.009 0.000 0.216 166 A C 2.573 180.141 177.584 -0.027 0.000 1.203 166 A CA 3.115 55.120 52.037 -0.055 0.000 0.621 166 A CB -1.446 17.532 19.000 -0.037 0.000 0.841 166 A HN 0.618 nan 8.150 nan 0.000 0.446 167 T N -0.875 113.687 114.554 0.014 0.000 2.685 167 T HA -0.249 4.096 4.350 -0.009 0.000 0.268 167 T C 1.767 176.495 174.700 0.045 0.000 1.034 167 T CA 1.725 63.854 62.100 0.048 0.000 1.149 167 T CB -0.801 68.091 68.868 0.040 0.000 0.860 167 T HN 0.492 nan 8.240 nan 0.000 0.449 168 L N -0.295 120.940 121.223 0.019 0.000 2.456 168 L HA 0.339 4.673 4.340 -0.009 0.000 0.224 168 L C 0.593 177.469 176.870 0.011 0.000 1.148 168 L CA 0.479 55.329 54.840 0.016 0.000 0.825 168 L CB -0.227 41.835 42.059 0.004 0.000 0.937 168 L HN 0.293 nan 8.230 nan 0.000 0.450 169 L N -0.206 121.011 121.223 -0.011 0.000 2.375 169 L HA 0.320 4.654 4.340 -0.009 0.000 0.268 169 L C 0.267 177.137 176.870 -0.001 0.000 1.058 169 L CA -0.567 54.245 54.840 -0.046 0.000 0.803 169 L CB 1.622 43.598 42.059 -0.138 0.000 1.212 169 L HN -0.108 nan 8.230 nan 0.000 0.451 170 T N 0.916 115.474 114.554 0.007 0.000 2.907 170 T HA 0.467 4.812 4.350 -0.009 0.000 0.284 170 T C -0.258 174.482 174.700 0.066 0.000 1.004 170 T CA -0.266 61.909 62.100 0.126 0.000 1.063 170 T CB 0.711 69.630 68.868 0.085 0.000 0.992 170 T HN 0.075 nan 8.240 nan 0.000 0.483 171 F N 0.000 119.950 119.950 0.000 0.000 2.286 171 F HA 0.000 4.520 4.527 -0.012 0.000 0.279 171 F CA 0.000 58.000 58.000 -0.000 0.000 1.383 171 F CB 0.000 39.000 39.000 -0.001 0.000 1.145 171 F HN 0.000 nan 8.300 nan 0.000 0.574