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 1fnt_1_K DATA FIRST_RESID -1 DATA SEQUENCE MXDIILGIRV QDSVILASSK AVTRGISVLK DSDDKTRQLS PHTLMSFAGE DATA SEQUENCE AGDTVQFAEY IQANIQLYSI REDYELSPQA VSSFVRQELA KSIRSRRPYQ DATA SEQUENCE VNVLIGGYDK KKNKPELYQI DYLGTKVELP YGAHGYSGFY TFSLLDHHYR DATA SEQUENCE PDMTTEEGLD LLKLCVQELE KRMPMDFKGV IVKIVDKDGI RQVDDFQAQ 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 -1 M HA 0.000 nan 4.480 nan 0.000 0.227 -1 M C 0.000 176.351 176.300 0.084 0.000 1.140 -1 M CA 0.000 55.366 55.300 0.110 0.000 0.988 -1 M CB 0.000 32.722 32.600 0.204 0.000 1.302 2 I N 1.118 121.677 120.570 -0.017 0.000 2.362 2 I HA 0.463 4.633 4.170 -0.000 0.000 0.289 2 I C -0.880 175.215 176.117 -0.036 0.000 0.994 2 I CA -0.648 60.612 61.300 -0.067 0.000 1.158 2 I CB 1.119 38.995 38.000 -0.207 0.000 1.315 2 I HN 0.149 nan 8.210 nan 0.000 0.451 3 I N 7.762 128.333 120.570 0.001 0.000 2.497 3 I HA 0.449 4.619 4.170 -0.000 0.000 0.284 3 I C -0.434 175.704 176.117 0.035 0.000 1.060 3 I CA -0.248 61.070 61.300 0.030 0.000 1.071 3 I CB 1.659 39.724 38.000 0.107 0.000 1.216 3 I HN 0.399 nan 8.210 nan 0.000 0.442 4 L N 4.539 125.770 121.223 0.014 0.000 2.279 4 L HA 0.979 5.319 4.340 -0.000 0.000 0.262 4 L C 0.152 177.054 176.870 0.054 0.000 1.019 4 L CA -0.775 54.085 54.840 0.034 0.000 0.823 4 L CB 2.619 44.681 42.059 0.004 0.000 1.358 4 L HN 0.647 nan 8.230 nan 0.000 0.432 5 G N 1.092 109.943 108.800 0.085 0.000 2.691 5 G HA2 0.553 4.513 3.960 -0.000 0.000 0.298 5 G HA3 0.553 4.513 3.960 -0.000 0.000 0.298 5 G C -2.146 172.830 174.900 0.127 0.000 1.471 5 G CA -0.344 44.812 45.100 0.093 0.000 0.912 5 G HN 0.589 nan 8.290 nan 0.000 0.553 6 I N 0.954 121.601 120.570 0.128 0.000 2.610 6 I HA 0.673 4.843 4.170 -0.000 0.000 0.289 6 I C -0.809 175.413 176.117 0.175 0.000 1.163 6 I CA -1.069 60.337 61.300 0.177 0.000 1.044 6 I CB 1.932 40.034 38.000 0.170 0.000 1.251 6 I HN 0.639 nan 8.210 nan 0.000 0.424 7 R N 6.856 127.471 120.500 0.193 0.000 2.312 7 R HA 0.662 5.001 4.340 -0.000 0.000 0.311 7 R C -0.614 175.841 176.300 0.258 0.000 1.004 7 R CA -0.359 55.842 56.100 0.169 0.000 0.902 7 R CB 1.463 31.816 30.300 0.087 0.000 1.073 7 R HN 0.636 nan 8.270 nan 0.000 0.457 8 V N 1.064 121.084 119.914 0.177 0.000 6.561 8 V HA 0.330 4.450 4.120 -0.000 0.000 0.157 8 V C 0.881 177.023 176.094 0.079 0.000 1.389 8 V CA -0.436 61.943 62.300 0.132 0.000 1.058 8 V CB -0.210 31.667 31.823 0.090 0.000 2.168 8 V HN 0.633 nan 8.190 nan 0.000 0.310 9 Q N 0.971 120.804 119.800 0.055 0.000 1.868 9 Q HA 0.116 4.456 4.340 -0.000 0.000 0.233 9 Q C 0.846 176.897 176.000 0.086 0.000 0.967 9 Q CA 2.290 58.121 55.803 0.047 0.000 0.863 9 Q CB -0.699 28.055 28.738 0.027 0.000 0.907 9 Q HN 0.863 nan 8.270 nan 0.000 0.442 10 D N -0.037 120.425 120.400 0.104 0.000 2.894 10 D HA 0.312 4.952 4.640 -0.000 0.000 0.273 10 D C -1.238 175.184 176.300 0.203 0.000 1.328 10 D CA -0.081 54.032 54.000 0.188 0.000 0.845 10 D CB 0.154 41.040 40.800 0.143 0.000 1.072 10 D HN 0.273 nan 8.370 nan 0.000 0.484 11 S N -2.139 113.671 115.700 0.183 0.000 2.655 11 S HA 0.691 5.161 4.470 -0.000 0.000 0.266 11 S C -1.190 173.500 174.600 0.151 0.000 1.149 11 S CA -0.860 57.440 58.200 0.166 0.000 0.818 11 S CB 1.590 64.844 63.200 0.091 0.000 1.130 11 S HN -0.133 nan 8.310 nan 0.000 0.476 12 V N 0.685 120.682 119.914 0.138 0.000 2.925 12 V HA 0.648 4.768 4.120 -0.000 0.000 0.311 12 V C -1.107 175.051 176.094 0.107 0.000 1.104 12 V CA -0.658 61.715 62.300 0.123 0.000 0.954 12 V CB 1.776 33.673 31.823 0.122 0.000 1.022 12 V HN 0.915 nan 8.190 nan 0.000 0.427 13 I N 3.792 124.422 120.570 0.101 0.000 2.498 13 I HA 0.499 4.669 4.170 -0.000 0.000 0.290 13 I C -1.119 175.040 176.117 0.071 0.000 1.032 13 I CA -0.484 60.867 61.300 0.085 0.000 1.073 13 I CB 1.997 40.050 38.000 0.088 0.000 1.251 13 I HN 0.292 nan 8.210 nan 0.000 0.426 14 L N 5.737 126.991 121.223 0.052 0.000 2.333 14 L HA 0.745 5.085 4.340 -0.000 0.000 0.280 14 L C -0.067 176.799 176.870 -0.006 0.000 1.004 14 L CA -0.578 54.282 54.840 0.033 0.000 0.820 14 L CB 1.831 43.913 42.059 0.039 0.000 1.247 14 L HN 0.636 nan 8.230 nan 0.000 0.416 15 A N 2.604 125.409 122.820 -0.025 0.000 2.325 15 A HA 0.913 5.233 4.320 -0.000 0.000 0.333 15 A C -0.457 177.087 177.584 -0.067 0.000 1.155 15 A CA -0.464 51.529 52.037 -0.073 0.000 0.814 15 A CB 1.378 20.318 19.000 -0.099 0.000 1.206 15 A HN 0.682 nan 8.150 nan 0.000 0.482 16 S N 0.562 116.214 115.700 -0.081 0.000 2.584 16 S HA 0.461 4.931 4.470 -0.000 0.000 0.282 16 S C -0.301 174.270 174.600 -0.049 0.000 1.138 16 S CA -0.262 57.893 58.200 -0.075 0.000 0.987 16 S CB 0.296 63.429 63.200 -0.111 0.000 1.137 16 S HN 1.753 nan 8.310 nan 0.000 0.457 17 S N 2.586 118.276 115.700 -0.016 0.000 2.563 17 S HA 0.209 4.679 4.470 -0.000 0.000 0.269 17 S C 0.622 175.248 174.600 0.042 0.000 1.364 17 S CA -0.267 57.975 58.200 0.070 0.000 1.010 17 S CB 0.387 63.663 63.200 0.126 0.000 0.877 17 S HN 0.814 nan 8.310 nan 0.000 0.549 18 K N 0.148 120.586 120.400 0.064 0.000 2.367 18 K HA 0.306 4.626 4.320 -0.000 0.000 0.195 18 K C 0.764 177.384 176.600 0.034 0.000 1.060 18 K CA 0.354 56.660 56.287 0.032 0.000 1.022 18 K CB 0.312 32.825 32.500 0.022 0.000 0.894 18 K HN 0.706 nan 8.250 nan 0.000 0.540 19 A N 1.576 124.425 122.820 0.048 0.000 2.351 19 A HA 0.419 4.739 4.320 -0.000 0.000 0.257 19 A C -0.194 177.415 177.584 0.041 0.000 1.087 19 A CA -0.163 51.897 52.037 0.038 0.000 0.798 19 A CB 0.654 19.675 19.000 0.036 0.000 1.033 19 A HN -0.022 nan 8.150 nan 0.000 0.488 20 V N 1.532 121.466 119.914 0.034 0.000 2.577 20 V HA 0.509 4.629 4.120 -0.000 0.000 0.303 20 V C -0.213 175.898 176.094 0.029 0.000 1.042 20 V CA -0.350 61.972 62.300 0.037 0.000 0.872 20 V CB 2.013 33.859 31.823 0.039 0.000 0.998 20 V HN 0.989 nan 8.190 nan 0.000 0.423 21 T N 5.156 119.728 114.554 0.029 0.000 2.829 21 T HA 0.563 4.913 4.350 -0.000 0.000 0.280 21 T C -0.321 174.390 174.700 0.018 0.000 0.999 21 T CA -0.746 61.366 62.100 0.021 0.000 0.983 21 T CB 1.501 70.380 68.868 0.020 0.000 0.968 21 T HN 0.342 nan 8.240 nan 0.000 0.446 22 R N 2.072 122.580 120.500 0.013 0.000 2.402 22 R HA 0.481 4.821 4.340 -0.000 0.000 0.290 22 R C 1.258 177.561 176.300 0.006 0.000 1.321 22 R CA -0.000 56.106 56.100 0.010 0.000 1.283 22 R CB 0.259 30.565 30.300 0.011 0.000 1.111 22 R HN 1.098 nan 8.270 nan 0.000 0.578 23 G N 2.523 111.325 108.800 0.005 0.000 4.843 23 G HA2 -0.424 3.536 3.960 -0.000 0.000 0.229 23 G HA3 -0.424 3.536 3.960 -0.000 0.000 0.229 23 G C 0.816 175.716 174.900 -0.000 0.000 1.384 23 G CA 0.946 46.046 45.100 0.001 0.000 1.133 23 G HN 0.526 nan 8.290 nan 0.000 0.741 24 I N -0.122 120.448 120.570 0.000 0.000 3.393 24 I HA 0.350 4.520 4.170 -0.000 0.000 0.250 24 I C 1.385 177.502 176.117 -0.001 0.000 1.122 24 I CA 0.937 62.236 61.300 -0.001 0.000 1.484 24 I CB 0.379 38.378 38.000 -0.002 0.000 1.468 24 I HN 0.330 nan 8.210 nan 0.000 0.461 25 S N 0.579 116.279 115.700 0.000 0.000 2.634 25 S HA 0.328 4.798 4.470 -0.000 0.000 0.261 25 S C -0.377 174.224 174.600 0.003 0.000 1.271 25 S CA -0.452 57.749 58.200 0.000 0.000 0.985 25 S CB 1.866 65.067 63.200 0.001 0.000 0.968 25 S HN 0.113 nan 8.310 nan 0.000 0.568 26 V N 2.351 122.266 119.914 0.002 0.000 2.409 26 V HA 0.294 4.414 4.120 -0.000 0.000 0.291 26 V C 0.101 176.199 176.094 0.006 0.000 1.020 26 V CA -0.394 61.909 62.300 0.005 0.000 0.848 26 V CB 1.021 32.844 31.823 -0.000 0.000 0.990 26 V HN 0.664 nan 8.190 nan 0.000 0.430 27 L N 3.526 124.756 121.223 0.011 0.000 2.504 27 L HA 0.308 4.648 4.340 -0.000 0.000 0.170 27 L C 1.175 178.053 176.870 0.013 0.000 1.382 27 L CA 0.126 54.974 54.840 0.012 0.000 3.039 27 L CB -0.341 41.728 42.059 0.017 0.000 2.961 27 L HN 0.423 nan 8.230 nan 0.000 1.046 28 K N 0.471 120.882 120.400 0.018 0.000 2.494 28 K HA -0.066 4.254 4.320 -0.000 0.000 0.273 28 K C -0.553 176.056 176.600 0.016 0.000 0.970 28 K CA 0.845 57.143 56.287 0.018 0.000 0.963 28 K CB 0.224 32.739 32.500 0.024 0.000 0.913 28 K HN 0.703 nan 8.250 nan 0.000 0.502 29 D N -0.426 119.981 120.400 0.012 0.000 2.594 29 D HA 0.056 4.696 4.640 -0.000 0.000 0.256 29 D C -0.488 175.817 176.300 0.009 0.000 1.393 29 D CA -0.386 53.618 54.000 0.008 0.000 0.797 29 D CB 0.700 41.498 40.800 -0.004 0.000 1.110 29 D HN 0.146 nan 8.370 nan 0.000 0.495 30 S N 0.202 115.910 115.700 0.014 0.000 2.235 30 S HA 0.259 4.729 4.470 -0.000 0.000 0.152 30 S C -1.702 172.910 174.600 0.020 0.000 1.649 30 S CA -0.666 57.543 58.200 0.016 0.000 1.277 30 S CB -0.085 63.124 63.200 0.015 0.000 1.299 30 S HN 0.271 nan 8.310 nan 0.000 0.388 31 D N 1.526 121.938 120.400 0.020 0.000 2.492 31 D HA 0.331 4.971 4.640 -0.000 0.000 0.248 31 D C -0.871 175.434 176.300 0.009 0.000 1.101 31 D CA -0.351 53.664 54.000 0.024 0.000 0.840 31 D CB 1.312 42.133 40.800 0.035 0.000 1.209 31 D HN 0.223 nan 8.370 nan 0.000 0.524 32 D N 2.754 123.160 120.400 0.010 0.000 2.339 32 D HA 0.115 4.755 4.640 -0.000 0.000 0.241 32 D C -0.053 176.211 176.300 -0.059 0.000 1.183 32 D CA -0.286 53.702 54.000 -0.021 0.000 0.859 32 D CB 0.808 41.610 40.800 0.002 0.000 1.067 32 D HN 0.186 nan 8.370 nan 0.000 0.484 33 K N 3.007 123.290 120.400 -0.196 0.000 3.100 33 K HA 0.139 4.459 4.320 -0.000 0.000 0.256 33 K C 0.025 176.056 176.600 -0.948 0.000 1.146 33 K CA -0.121 55.835 56.287 -0.552 0.000 1.233 33 K CB 0.115 32.297 32.500 -0.531 0.000 1.226 33 K HN 0.319 nan 8.250 nan 0.000 0.442 34 T N 0.793 115.142 114.554 -0.341 0.000 2.926 34 T HA 0.547 4.897 4.350 -0.000 0.000 0.289 34 T C -1.095 173.731 174.700 0.210 0.000 1.054 34 T CA -0.647 61.383 62.100 -0.116 0.000 1.015 34 T CB 1.593 70.430 68.868 -0.051 0.000 1.167 34 T HN 0.116 nan 8.240 nan 0.000 0.526 35 R N 2.161 122.805 120.500 0.239 0.000 2.983 35 R HA 0.134 4.474 4.340 -0.000 0.000 0.290 35 R C -1.201 175.183 176.300 0.140 0.000 1.327 35 R CA -0.422 55.810 56.100 0.220 0.000 1.062 35 R CB 0.630 31.115 30.300 0.309 0.000 1.307 35 R HN 0.678 nan 8.270 nan 0.000 0.389 36 Q N 4.973 124.827 119.800 0.090 0.000 2.271 36 Q HA 0.095 4.434 4.340 -0.000 0.000 0.273 36 Q C -0.036 175.994 176.000 0.050 0.000 1.051 36 Q CA 0.168 56.011 55.803 0.065 0.000 0.901 36 Q CB 0.781 29.543 28.738 0.041 0.000 1.174 36 Q HN 0.784 nan 8.270 nan 0.000 0.385 37 L N 2.704 123.958 121.223 0.053 0.000 2.102 37 L HA 0.062 4.402 4.340 -0.000 0.000 0.202 37 L C 1.121 178.002 176.870 0.020 0.000 1.076 37 L CA 0.646 55.505 54.840 0.031 0.000 0.761 37 L CB -0.210 41.872 42.059 0.038 0.000 0.921 37 L HN 0.699 nan 8.230 nan 0.000 0.444 38 S N -2.479 113.237 115.700 0.027 0.000 2.651 38 S HA 0.403 4.873 4.470 -0.000 0.000 0.279 38 S C -2.277 172.309 174.600 -0.023 0.000 1.148 38 S CA -1.222 56.984 58.200 0.009 0.000 0.837 38 S CB 1.515 64.736 63.200 0.036 0.000 1.138 38 S HN -0.214 nan 8.310 nan 0.000 0.478 39 P HA -0.195 nan 4.420 nan 0.000 0.219 39 P C 0.487 177.574 177.300 -0.356 0.000 1.151 39 P CA 1.908 64.851 63.100 -0.261 0.000 0.850 39 P CB -0.372 31.105 31.700 -0.373 0.000 0.784 40 H N -2.798 116.306 119.070 0.056 0.000 2.893 40 H HA 0.233 4.789 4.556 -0.000 0.000 0.270 40 H C 0.129 175.521 175.328 0.107 0.000 1.095 40 H CA -0.123 55.978 56.048 0.088 0.000 1.186 40 H CB 0.507 30.342 29.762 0.121 0.000 1.562 40 H HN 0.046 nan 8.280 nan 0.000 0.536 41 T N 1.202 115.855 114.554 0.164 0.000 2.912 41 T HA 0.544 4.894 4.350 -0.000 0.000 0.288 41 T C -0.996 173.774 174.700 0.116 0.000 1.030 41 T CA -0.702 61.486 62.100 0.146 0.000 1.020 41 T CB 2.398 71.338 68.868 0.120 0.000 1.056 41 T HN 0.035 nan 8.240 nan 0.000 0.480 42 L N 1.577 122.875 121.223 0.126 0.000 2.506 42 L HA 0.818 5.158 4.340 -0.000 0.000 0.257 42 L C -1.815 175.138 176.870 0.137 0.000 0.964 42 L CA -0.827 54.083 54.840 0.117 0.000 0.836 42 L CB 2.300 44.422 42.059 0.106 0.000 1.384 42 L HN 0.861 nan 8.230 nan 0.000 0.410 43 M N 3.451 123.144 119.600 0.155 0.000 2.183 43 M HA 0.607 5.087 4.480 -0.000 0.000 0.277 43 M C -1.181 175.260 176.300 0.234 0.000 0.995 43 M CA -0.245 55.179 55.300 0.206 0.000 0.969 43 M CB 1.818 34.554 32.600 0.226 0.000 1.659 43 M HN 0.816 nan 8.290 nan 0.000 0.462 44 S N 3.901 119.684 115.700 0.138 0.000 2.646 44 S HA 0.914 5.384 4.470 -0.000 0.000 0.276 44 S C -0.681 173.967 174.600 0.079 0.000 1.222 44 S CA -0.483 57.677 58.200 -0.066 0.000 1.014 44 S CB 1.025 64.188 63.200 -0.061 0.000 0.991 44 S HN 0.668 nan 8.310 nan 0.000 0.533 45 F N -2.320 117.693 119.950 0.104 0.000 2.693 45 F HA 0.910 5.437 4.527 -0.000 0.000 0.309 45 F C -0.790 175.055 175.800 0.075 0.000 1.129 45 F CA -1.172 56.889 58.000 0.101 0.000 0.948 45 F CB 1.122 40.193 39.000 0.117 0.000 1.315 45 F HN 0.921 nan 8.300 nan 0.000 0.447 46 A N 0.663 123.651 122.820 0.279 0.000 2.547 46 A HA 0.981 5.301 4.320 -0.000 0.000 0.297 46 A C -0.511 177.146 177.584 0.122 0.000 1.056 46 A CA -0.122 52.020 52.037 0.175 0.000 0.688 46 A CB 1.322 20.378 19.000 0.094 0.000 1.282 46 A HN 2.351 nan 8.150 nan 0.000 0.400 47 G N -0.037 108.821 108.800 0.098 0.000 2.356 47 G HA2 0.482 4.442 3.960 -0.000 0.000 0.281 47 G HA3 0.482 4.442 3.960 -0.000 0.000 0.281 47 G C -1.185 173.724 174.900 0.015 0.000 1.246 47 G CA -0.270 44.842 45.100 0.020 0.000 0.889 47 G HN 0.957 nan 8.290 nan 0.000 0.486 48 E N 0.670 120.852 120.200 -0.029 0.000 2.414 48 E HA 0.511 4.861 4.350 -0.000 0.000 0.263 48 E C 1.535 178.144 176.600 0.015 0.000 1.000 48 E CA 1.020 57.405 56.400 -0.026 0.000 0.914 48 E CB 1.113 30.775 29.700 -0.063 0.000 0.948 48 E HN 1.095 nan 8.360 nan 0.000 0.444 49 A N 4.215 127.046 122.820 0.017 0.000 1.893 49 A HA -0.292 4.028 4.320 -0.000 0.000 0.222 49 A C 1.942 179.549 177.584 0.039 0.000 1.309 49 A CA 2.694 54.751 52.037 0.033 0.000 0.681 49 A CB -1.505 17.508 19.000 0.022 0.000 0.842 49 A HN 0.756 nan 8.150 nan 0.000 0.468 50 G N -1.416 107.398 108.800 0.023 0.000 2.408 50 G HA2 -0.066 3.894 3.960 -0.000 0.000 0.213 50 G HA3 -0.066 3.894 3.960 -0.000 0.000 0.213 50 G C 1.089 176.018 174.900 0.048 0.000 1.177 50 G CA 1.078 46.196 45.100 0.030 0.000 0.802 50 G HN 0.450 nan 8.290 nan 0.000 0.533 51 D N 0.386 120.809 120.400 0.039 0.000 2.170 51 D HA -0.182 4.458 4.640 -0.000 0.000 0.193 51 D C 2.436 178.808 176.300 0.120 0.000 1.004 51 D CA 1.664 55.717 54.000 0.088 0.000 0.860 51 D CB -0.754 40.063 40.800 0.030 0.000 0.931 51 D HN 0.302 nan 8.370 nan 0.000 0.448 52 T N 0.566 115.163 114.554 0.072 0.000 2.474 52 T HA -0.194 4.156 4.350 -0.000 0.000 0.254 52 T C 2.181 176.823 174.700 -0.098 0.000 1.191 52 T CA 3.059 65.182 62.100 0.040 0.000 1.231 52 T CB -0.615 68.337 68.868 0.141 0.000 0.865 52 T HN 0.034 nan 8.240 nan 0.000 0.398 53 V N 0.589 120.473 119.914 -0.050 0.000 2.546 53 V HA -0.138 3.982 4.120 -0.000 0.000 0.254 53 V C 2.604 178.666 176.094 -0.055 0.000 1.076 53 V CA 1.742 63.989 62.300 -0.089 0.000 1.087 53 V CB -1.078 30.773 31.823 0.046 0.000 0.674 53 V HN 0.429 nan 8.190 nan 0.000 0.470 54 Q N -0.109 119.711 119.800 0.033 0.000 1.969 54 Q HA -0.075 4.265 4.340 -0.000 0.000 0.198 54 Q C 2.127 178.182 176.000 0.092 0.000 0.978 54 Q CA 2.003 57.860 55.803 0.089 0.000 0.830 54 Q CB -0.747 28.084 28.738 0.154 0.000 0.896 54 Q HN 0.677 nan 8.270 nan 0.000 0.431 55 F N 1.641 121.560 119.950 -0.050 0.000 2.063 55 F HA -0.331 4.196 4.527 -0.000 0.000 0.298 55 F C 2.174 177.904 175.800 -0.117 0.000 1.105 55 F CA 1.818 59.714 58.000 -0.173 0.000 1.215 55 F CB -0.729 38.106 39.000 -0.276 0.000 0.972 55 F HN 0.094 nan 8.300 nan 0.000 0.483 56 A N 0.117 122.711 122.820 -0.377 0.000 1.859 56 A HA -0.292 4.028 4.320 -0.000 0.000 0.217 56 A C 2.159 179.574 177.584 -0.281 0.000 1.198 56 A CA 2.199 53.946 52.037 -0.484 0.000 0.629 56 A CB -1.229 17.333 19.000 -0.731 0.000 0.830 56 A HN 0.608 nan 8.150 nan 0.000 0.446 57 E N -1.844 118.262 120.200 -0.158 0.000 2.085 57 E HA -0.252 4.098 4.350 -0.000 0.000 0.194 57 E C 1.914 178.478 176.600 -0.060 0.000 0.994 57 E CA 1.625 57.985 56.400 -0.067 0.000 0.801 57 E CB -0.373 29.321 29.700 -0.010 0.000 0.743 57 E HN 0.809 nan 8.360 nan 0.000 0.453 58 Y N 1.372 121.576 120.300 -0.161 0.000 2.128 58 Y HA -0.254 4.295 4.550 -0.000 0.000 0.284 58 Y C 2.050 177.856 175.900 -0.157 0.000 1.154 58 Y CA 1.334 59.356 58.100 -0.129 0.000 1.149 58 Y CB -0.063 38.324 38.460 -0.121 0.000 0.976 58 Y HN -0.035 nan 8.280 nan 0.000 0.505 59 I N 0.948 121.358 120.570 -0.266 0.000 2.142 59 I HA -0.340 3.830 4.170 -0.000 0.000 0.240 59 I C 2.516 178.519 176.117 -0.189 0.000 1.078 59 I CA 1.886 63.028 61.300 -0.263 0.000 1.343 59 I CB -1.539 36.224 38.000 -0.396 0.000 1.046 59 I HN 0.447 nan 8.210 nan 0.000 0.405 60 Q N 0.837 120.538 119.800 -0.165 0.000 2.047 60 Q HA -0.287 4.053 4.340 -0.000 0.000 0.211 60 Q C 2.279 178.210 176.000 -0.115 0.000 1.005 60 Q CA 2.906 58.649 55.803 -0.100 0.000 0.866 60 Q CB -0.130 28.569 28.738 -0.065 0.000 0.938 60 Q HN 0.486 nan 8.270 nan 0.000 0.414 61 A N 0.902 123.631 122.820 -0.150 0.000 1.870 61 A HA -0.365 3.955 4.320 -0.000 0.000 0.219 61 A C 1.755 179.238 177.584 -0.168 0.000 1.224 61 A CA 2.332 54.279 52.037 -0.150 0.000 0.650 61 A CB -1.434 17.459 19.000 -0.179 0.000 0.836 61 A HN 0.685 nan 8.150 nan 0.000 0.454 62 N N -0.257 118.283 118.700 -0.266 0.000 2.049 62 N HA -0.195 4.545 4.740 -0.000 0.000 0.198 62 N C 1.534 176.938 175.510 -0.177 0.000 1.030 62 N CA 2.012 54.919 53.050 -0.238 0.000 0.870 62 N CB -0.360 37.957 38.487 -0.284 0.000 1.045 62 N HN 0.450 nan 8.380 nan 0.000 0.434 63 I N 1.322 121.795 120.570 -0.162 0.000 2.076 63 I HA -0.279 3.891 4.170 -0.000 0.000 0.237 63 I C 2.188 178.301 176.117 -0.006 0.000 1.059 63 I CA 1.444 62.687 61.300 -0.094 0.000 1.317 63 I CB -1.537 36.424 38.000 -0.065 0.000 1.037 63 I HN 0.310 nan 8.210 nan 0.000 0.398 64 Q N -0.059 119.726 119.800 -0.025 0.000 2.133 64 Q HA -0.270 4.070 4.340 -0.000 0.000 0.208 64 Q C 2.214 178.208 176.000 -0.011 0.000 0.991 64 Q CA 1.788 57.583 55.803 -0.013 0.000 0.867 64 Q CB -0.508 28.215 28.738 -0.026 0.000 0.911 64 Q HN 0.415 nan 8.270 nan 0.000 0.417 65 L N -0.174 121.036 121.223 -0.022 0.000 1.955 65 L HA -0.246 4.094 4.340 -0.000 0.000 0.213 65 L C 2.189 179.057 176.870 -0.003 0.000 1.072 65 L CA 2.064 56.892 54.840 -0.021 0.000 0.755 65 L CB -1.188 40.850 42.059 -0.035 0.000 0.888 65 L HN 0.233 nan 8.230 nan 0.000 0.432 66 Y N 0.256 120.492 120.300 -0.105 0.000 2.114 66 Y HA -0.311 4.238 4.550 -0.000 0.000 0.282 66 Y C 2.619 178.489 175.900 -0.050 0.000 1.165 66 Y CA 2.327 60.370 58.100 -0.095 0.000 1.148 66 Y CB -0.490 37.883 38.460 -0.145 0.000 0.972 66 Y HN 0.336 nan 8.280 nan 0.000 0.504 67 S N 0.129 115.846 115.700 0.029 0.000 2.442 67 S HA -0.147 4.323 4.470 -0.000 0.000 0.236 67 S C 1.673 176.227 174.600 -0.077 0.000 1.007 67 S CA 1.538 59.724 58.200 -0.022 0.000 0.965 67 S CB -0.570 62.662 63.200 0.053 0.000 0.773 67 S HN 0.685 nan 8.310 nan 0.000 0.504 68 I N -0.500 120.023 120.570 -0.078 0.000 3.265 68 I HA 0.305 4.475 4.170 -0.000 0.000 0.282 68 I C 1.947 178.009 176.117 -0.093 0.000 1.207 68 I CA 0.392 61.651 61.300 -0.068 0.000 1.449 68 I CB -0.410 37.563 38.000 -0.045 0.000 1.121 68 I HN -0.047 nan 8.210 nan 0.000 0.442 69 R N 1.284 121.708 120.500 -0.127 0.000 2.080 69 R HA -0.154 4.185 4.340 -0.000 0.000 0.236 69 R C 1.858 178.054 176.300 -0.174 0.000 1.137 69 R CA 1.976 57.992 56.100 -0.138 0.000 0.943 69 R CB -0.136 30.072 30.300 -0.153 0.000 0.846 69 R HN 0.371 nan 8.270 nan 0.000 0.431 70 E N -0.098 119.929 120.200 -0.289 0.000 2.170 70 E HA -0.109 4.241 4.350 -0.000 0.000 0.191 70 E C 0.654 177.188 176.600 -0.110 0.000 0.981 70 E CA 1.116 57.357 56.400 -0.265 0.000 0.830 70 E CB -0.159 29.241 29.700 -0.499 0.000 0.775 70 E HN 0.460 nan 8.360 nan 0.000 0.470 71 D N -2.229 118.118 120.400 -0.089 0.000 2.653 71 D HA -0.247 4.393 4.640 -0.000 0.000 0.184 71 D C -0.475 175.846 176.300 0.034 0.000 0.993 71 D CA 0.914 54.899 54.000 -0.024 0.000 1.027 71 D CB -1.280 39.514 40.800 -0.010 0.000 1.089 71 D HN 0.284 nan 8.370 nan 0.000 0.447 72 Y N 1.426 121.667 120.300 -0.098 0.000 2.361 72 Y HA 0.485 5.034 4.550 -0.000 0.000 0.332 72 Y C 0.331 176.225 175.900 -0.010 0.000 1.101 72 Y CA -0.674 57.402 58.100 -0.040 0.000 1.137 72 Y CB 1.233 39.672 38.460 -0.036 0.000 1.207 72 Y HN -0.016 nan 8.280 nan 0.000 0.463 73 E N 4.356 124.548 120.200 -0.014 0.000 2.349 73 E HA 0.194 4.544 4.350 -0.000 0.000 0.265 73 E C -1.329 175.449 176.600 0.297 0.000 1.064 73 E CA -0.641 55.822 56.400 0.105 0.000 0.886 73 E CB 0.788 30.491 29.700 0.005 0.000 1.036 73 E HN 0.539 nan 8.360 nan 0.000 0.413 74 L N 3.016 124.400 121.223 0.270 0.000 2.334 74 L HA 0.241 4.581 4.340 -0.000 0.000 0.277 74 L C -0.294 176.655 176.870 0.132 0.000 1.075 74 L CA -0.097 54.877 54.840 0.222 0.000 0.804 74 L CB 1.424 43.528 42.059 0.075 0.000 1.174 74 L HN 0.671 nan 8.230 nan 0.000 0.438 75 S N 4.274 120.039 115.700 0.108 0.000 2.528 75 S HA 0.252 4.722 4.470 -0.000 0.000 0.277 75 S C -1.775 172.852 174.600 0.046 0.000 1.297 75 S CA -0.976 57.273 58.200 0.082 0.000 1.052 75 S CB 1.034 64.281 63.200 0.077 0.000 0.917 75 S HN 0.535 nan 8.310 nan 0.000 0.492 76 P HA -0.284 nan 4.420 nan 0.000 0.222 76 P C 1.843 179.123 177.300 -0.034 0.000 1.157 76 P CA 1.493 64.656 63.100 0.105 0.000 0.905 76 P CB 0.017 31.843 31.700 0.211 0.000 0.792 77 Q N -0.346 119.448 119.800 -0.009 0.000 1.956 77 Q HA -0.223 4.116 4.340 -0.000 0.000 0.208 77 Q C 2.189 178.038 176.000 -0.251 0.000 0.998 77 Q CA 2.649 58.339 55.803 -0.189 0.000 0.855 77 Q CB -1.393 27.355 28.738 0.017 0.000 0.928 77 Q HN 0.159 nan 8.270 nan 0.000 0.418 78 A N 0.132 122.885 122.820 -0.113 0.000 1.940 78 A HA -0.152 4.168 4.320 -0.000 0.000 0.219 78 A C 2.436 179.961 177.584 -0.098 0.000 1.176 78 A CA 1.967 53.943 52.037 -0.102 0.000 0.631 78 A CB -0.864 18.085 19.000 -0.085 0.000 0.814 78 A HN 0.292 nan 8.150 nan 0.000 0.446 79 V N 1.062 120.922 119.914 -0.090 0.000 2.220 79 V HA -0.313 3.807 4.120 -0.000 0.000 0.246 79 V C 2.904 178.995 176.094 -0.004 0.000 1.049 79 V CA 2.588 64.868 62.300 -0.033 0.000 1.003 79 V CB -1.490 30.332 31.823 -0.002 0.000 0.634 79 V HN 0.777 nan 8.190 nan 0.000 0.444 80 S N 0.172 115.790 115.700 -0.136 0.000 2.420 80 S HA -0.230 4.240 4.470 -0.000 0.000 0.237 80 S C 1.947 176.472 174.600 -0.125 0.000 1.023 80 S CA 1.720 59.819 58.200 -0.169 0.000 0.991 80 S CB -0.679 62.246 63.200 -0.459 0.000 0.792 80 S HN 0.543 nan 8.310 nan 0.000 0.488 81 S N 1.448 117.072 115.700 -0.126 0.000 2.355 81 S HA 0.042 4.512 4.470 -0.000 0.000 0.222 81 S C 1.377 175.996 174.600 0.032 0.000 1.031 81 S CA 1.144 59.309 58.200 -0.059 0.000 0.993 81 S CB -0.589 62.576 63.200 -0.059 0.000 0.859 81 S HN 0.648 nan 8.310 nan 0.000 0.453 82 F N 2.487 122.382 119.950 -0.091 0.000 2.134 82 F HA -0.075 4.452 4.527 -0.000 0.000 0.299 82 F C 2.136 177.931 175.800 -0.009 0.000 1.097 82 F CA 0.832 58.796 58.000 -0.061 0.000 1.264 82 F CB -0.637 38.304 39.000 -0.097 0.000 1.001 82 F HN -0.050 nan 8.300 nan 0.000 0.479 83 V N 1.453 121.317 119.914 -0.084 0.000 2.287 83 V HA -0.320 3.800 4.120 -0.000 0.000 0.248 83 V C 2.755 178.793 176.094 -0.093 0.000 1.053 83 V CA 2.407 64.628 62.300 -0.132 0.000 1.027 83 V CB -0.700 31.154 31.823 0.052 0.000 0.646 83 V HN 0.378 nan 8.190 nan 0.000 0.447 84 R N -0.484 119.985 120.500 -0.052 0.000 2.096 84 R HA -0.250 4.090 4.340 -0.000 0.000 0.235 84 R C 2.345 178.599 176.300 -0.078 0.000 1.127 84 R CA 2.167 58.241 56.100 -0.043 0.000 0.968 84 R CB -0.206 30.078 30.300 -0.027 0.000 0.861 84 R HN 0.620 nan 8.270 nan 0.000 0.440 85 Q N 0.816 120.553 119.800 -0.105 0.000 1.975 85 Q HA -0.210 4.130 4.340 -0.000 0.000 0.205 85 Q C 1.771 177.689 176.000 -0.135 0.000 0.990 85 Q CA 2.203 57.947 55.803 -0.099 0.000 0.845 85 Q CB -0.132 28.558 28.738 -0.080 0.000 0.913 85 Q HN 0.247 nan 8.270 nan 0.000 0.420 86 E N 0.257 120.304 120.200 -0.255 0.000 2.097 86 E HA -0.194 4.156 4.350 -0.000 0.000 0.196 86 E C 2.126 178.651 176.600 -0.124 0.000 1.000 86 E CA 1.339 57.622 56.400 -0.196 0.000 0.804 86 E CB -0.407 29.137 29.700 -0.261 0.000 0.740 86 E HN 0.480 nan 8.360 nan 0.000 0.454 87 L N 0.168 121.315 121.223 -0.127 0.000 2.109 87 L HA -0.061 4.279 4.340 -0.000 0.000 0.207 87 L C 2.525 179.337 176.870 -0.097 0.000 1.086 87 L CA 0.815 55.563 54.840 -0.153 0.000 0.760 87 L CB -0.578 41.392 42.059 -0.148 0.000 0.910 87 L HN 0.056 nan 8.230 nan 0.000 0.437 88 A N 0.877 123.648 122.820 -0.081 0.000 1.892 88 A HA -0.219 4.100 4.320 -0.000 0.000 0.218 88 A C 2.328 179.884 177.584 -0.046 0.000 1.188 88 A CA 1.768 53.767 52.037 -0.064 0.000 0.631 88 A CB -0.289 18.680 19.000 -0.052 0.000 0.822 88 A HN 0.313 nan 8.150 nan 0.000 0.447 89 K N 0.055 120.433 120.400 -0.037 0.000 2.025 89 K HA -0.082 4.238 4.320 -0.000 0.000 0.207 89 K C 2.222 178.822 176.600 -0.001 0.000 1.049 89 K CA 1.446 57.724 56.287 -0.015 0.000 0.933 89 K CB -1.412 31.086 32.500 -0.003 0.000 0.714 89 K HN 0.419 nan 8.250 nan 0.000 0.438 90 S N 1.394 117.098 115.700 0.008 0.000 2.380 90 S HA -0.206 4.264 4.470 -0.000 0.000 0.229 90 S C 1.997 176.616 174.600 0.031 0.000 1.043 90 S CA 1.253 59.493 58.200 0.066 0.000 1.038 90 S CB -0.284 62.962 63.200 0.077 0.000 0.872 90 S HN 0.260 nan 8.310 nan 0.000 0.456 91 I N 1.206 121.775 120.570 -0.002 0.000 2.361 91 I HA 0.040 4.210 4.170 -0.000 0.000 0.251 91 I C 2.192 178.304 176.117 -0.008 0.000 1.133 91 I CA 1.337 62.634 61.300 -0.006 0.000 1.413 91 I CB -0.245 37.721 38.000 -0.056 0.000 1.073 91 I HN 0.230 nan 8.210 nan 0.000 0.424 92 R N -0.314 120.179 120.500 -0.013 0.000 2.507 92 R HA 0.200 4.540 4.340 -0.000 0.000 0.298 92 R C 0.657 176.950 176.300 -0.012 0.000 0.999 92 R CA 0.131 56.223 56.100 -0.013 0.000 1.082 92 R CB 0.057 30.349 30.300 -0.015 0.000 1.246 92 R HN 0.393 nan 8.270 nan 0.000 0.553 93 S N -0.603 115.089 115.700 -0.013 0.000 2.645 93 S HA 0.167 4.636 4.470 -0.000 0.000 0.266 93 S C 1.049 175.626 174.600 -0.038 0.000 1.258 93 S CA -0.716 57.471 58.200 -0.021 0.000 0.990 93 S CB 1.718 64.905 63.200 -0.021 0.000 0.967 93 S HN 0.167 nan 8.310 nan 0.000 0.556 94 R N 0.048 120.521 120.500 -0.045 0.000 2.249 94 R HA 0.060 4.399 4.340 -0.000 0.000 0.230 94 R C 0.091 176.349 176.300 -0.070 0.000 1.121 94 R CA 0.896 56.967 56.100 -0.049 0.000 0.997 94 R CB 0.014 30.286 30.300 -0.048 0.000 0.867 94 R HN 0.450 nan 8.270 nan 0.000 0.465 95 R N -0.162 120.277 120.500 -0.102 0.000 2.659 95 R HA 0.235 4.575 4.340 -0.000 0.000 0.290 95 R C -2.903 173.276 176.300 -0.201 0.000 1.253 95 R CA -1.753 54.261 56.100 -0.144 0.000 1.010 95 R CB 1.982 32.176 30.300 -0.175 0.000 1.236 95 R HN -0.057 nan 8.270 nan 0.000 0.413 96 P HA 0.207 nan 4.420 nan 0.000 0.279 96 P C -0.789 176.435 177.300 -0.128 0.000 1.239 96 P CA -0.281 62.774 63.100 -0.075 0.000 0.789 96 P CB 0.379 32.094 31.700 0.025 0.000 0.933 97 Y N 0.856 121.062 120.300 -0.155 0.000 2.584 97 Y HA 0.100 4.650 4.550 -0.000 0.000 0.351 97 Y C 1.228 177.010 175.900 -0.197 0.000 1.030 97 Y CA -0.039 57.936 58.100 -0.207 0.000 1.332 97 Y CB 0.046 38.285 38.460 -0.370 0.000 1.148 97 Y HN 0.216 nan 8.280 nan 0.000 0.528 98 Q N 3.921 123.682 119.800 -0.065 0.000 2.402 98 Q HA 0.379 4.719 4.340 -0.000 0.000 0.238 98 Q C -1.014 174.885 176.000 -0.169 0.000 1.126 98 Q CA -0.282 55.398 55.803 -0.205 0.000 0.904 98 Q CB 0.520 29.071 28.738 -0.312 0.000 1.357 98 Q HN 0.437 nan 8.270 nan 0.000 0.491 99 V N 2.166 122.017 119.914 -0.104 0.000 2.891 99 V HA 0.331 4.451 4.120 -0.000 0.000 0.304 99 V C -0.712 175.367 176.094 -0.025 0.000 1.171 99 V CA -1.195 61.069 62.300 -0.059 0.000 0.943 99 V CB 2.304 34.090 31.823 -0.062 0.000 1.037 99 V HN 0.644 nan 8.190 nan 0.000 0.427 100 N N 1.890 120.538 118.700 -0.087 0.000 2.430 100 N HA 0.853 5.593 4.740 -0.000 0.000 0.298 100 N C -0.621 174.790 175.510 -0.165 0.000 1.130 100 N CA -0.395 52.451 53.050 -0.340 0.000 0.894 100 N CB 2.658 40.642 38.487 -0.837 0.000 1.209 100 N HN 0.817 nan 8.380 nan 0.000 0.503 101 V N -1.663 118.246 119.914 -0.009 0.000 3.188 101 V HA 0.652 4.772 4.120 -0.000 0.000 0.305 101 V C -1.506 174.873 176.094 0.475 0.000 1.232 101 V CA -0.896 61.598 62.300 0.323 0.000 1.043 101 V CB 2.237 34.254 31.823 0.324 0.000 1.068 101 V HN 0.419 nan 8.190 nan 0.000 0.439 102 L N 2.616 124.041 121.223 0.337 0.000 2.386 102 L HA 0.662 5.002 4.340 -0.000 0.000 0.271 102 L C -1.096 175.906 176.870 0.221 0.000 0.993 102 L CA -0.539 54.448 54.840 0.246 0.000 0.819 102 L CB 2.156 44.324 42.059 0.182 0.000 1.294 102 L HN 0.622 nan 8.230 nan 0.000 0.414 103 I N 1.985 122.686 120.570 0.218 0.000 2.439 103 I HA 0.433 4.603 4.170 -0.000 0.000 0.285 103 I C 0.170 176.415 176.117 0.213 0.000 1.021 103 I CA -0.355 61.074 61.300 0.215 0.000 1.091 103 I CB 2.114 40.246 38.000 0.221 0.000 1.242 103 I HN 0.630 nan 8.210 nan 0.000 0.439 104 G N 3.815 112.720 108.800 0.174 0.000 2.416 104 G HA2 0.757 4.717 3.960 -0.000 0.000 0.324 104 G HA3 0.757 4.717 3.960 -0.000 0.000 0.324 104 G C -0.557 174.446 174.900 0.172 0.000 1.194 104 G CA -0.599 44.596 45.100 0.159 0.000 0.922 104 G HN 0.774 nan 8.290 nan 0.000 0.467 105 G N -0.389 108.519 108.800 0.181 0.000 2.692 105 G HA2 0.488 4.448 3.960 -0.000 0.000 0.291 105 G HA3 0.488 4.448 3.960 -0.000 0.000 0.291 105 G C -2.131 172.885 174.900 0.192 0.000 1.423 105 G CA -0.732 44.487 45.100 0.198 0.000 0.843 105 G HN 0.597 nan 8.290 nan 0.000 0.486 106 Y N 1.467 121.819 120.300 0.087 0.000 2.478 106 Y HA 0.386 4.936 4.550 -0.000 0.000 0.329 106 Y C -0.140 175.755 175.900 -0.008 0.000 0.967 106 Y CA -0.915 57.195 58.100 0.017 0.000 1.255 106 Y CB 1.287 39.721 38.460 -0.043 0.000 1.103 106 Y HN 0.425 nan 8.280 nan 0.000 0.497 107 D N 5.828 126.033 120.400 -0.324 0.000 2.342 107 D HA 0.000 4.640 4.640 -0.000 0.000 0.260 107 D C 0.770 176.903 176.300 -0.279 0.000 1.278 107 D CA 0.291 54.177 54.000 -0.190 0.000 0.910 107 D CB 1.036 41.767 40.800 -0.115 0.000 1.079 107 D HN 0.598 nan 8.370 nan 0.000 0.496 108 K N 3.158 123.503 120.400 -0.092 0.000 2.147 108 K HA -0.142 4.178 4.320 -0.000 0.000 0.205 108 K C 1.573 178.167 176.600 -0.010 0.000 1.049 108 K CA 1.002 57.280 56.287 -0.014 0.000 0.936 108 K CB 0.199 32.700 32.500 0.002 0.000 0.722 108 K HN 0.380 nan 8.250 nan 0.000 0.446 109 K N 0.623 121.022 120.400 -0.002 0.000 2.025 109 K HA -0.103 4.217 4.320 -0.000 0.000 0.207 109 K C 1.982 178.576 176.600 -0.010 0.000 1.049 109 K CA 1.205 57.504 56.287 0.021 0.000 0.933 109 K CB -0.052 32.480 32.500 0.052 0.000 0.714 109 K HN -0.145 nan 8.250 nan 0.000 0.438 110 K N 0.682 121.053 120.400 -0.049 0.000 2.432 110 K HA 0.102 4.422 4.320 -0.000 0.000 0.196 110 K C -0.295 176.248 176.600 -0.096 0.000 1.038 110 K CA 0.268 56.517 56.287 -0.064 0.000 0.986 110 K CB 0.033 32.488 32.500 -0.075 0.000 0.782 110 K HN 0.202 nan 8.250 nan 0.000 0.485 111 N N 0.750 119.363 118.700 -0.144 0.000 2.714 111 N HA -0.221 4.519 4.740 -0.000 0.000 0.250 111 N C -1.082 174.272 175.510 -0.260 0.000 1.117 111 N CA 1.057 54.040 53.050 -0.112 0.000 0.719 111 N CB -0.954 37.559 38.487 0.044 0.000 1.081 111 N HN 0.287 nan 8.380 nan 0.000 0.557 112 K N 0.233 120.343 120.400 -0.484 0.000 2.426 112 K HA 0.479 4.799 4.320 -0.000 0.000 0.251 112 K C -2.663 173.624 176.600 -0.521 0.000 0.941 112 K CA -1.582 54.483 56.287 -0.370 0.000 0.808 112 K CB 2.826 35.230 32.500 -0.160 0.000 1.265 112 K HN -0.166 nan 8.250 nan 0.000 0.432 113 P HA 0.190 nan 4.420 nan 0.000 0.286 113 P C -1.242 176.014 177.300 -0.073 0.000 1.269 113 P CA -0.270 62.770 63.100 -0.099 0.000 0.787 113 P CB 1.049 32.812 31.700 0.106 0.000 0.920 114 E N 1.750 121.918 120.200 -0.053 0.000 2.256 114 E HA 0.590 4.940 4.350 -0.000 0.000 0.267 114 E C -1.063 175.463 176.600 -0.123 0.000 0.892 114 E CA -0.996 55.326 56.400 -0.130 0.000 0.775 114 E CB 1.954 31.620 29.700 -0.056 0.000 1.207 114 E HN 0.258 nan 8.360 nan 0.000 0.420 115 L N 2.378 123.412 121.223 -0.314 0.000 2.439 115 L HA 0.432 4.771 4.340 -0.000 0.000 0.270 115 L C -2.121 174.555 176.870 -0.324 0.000 0.972 115 L CA -0.501 54.235 54.840 -0.173 0.000 0.836 115 L CB 0.797 42.819 42.059 -0.063 0.000 1.255 115 L HN 0.464 nan 8.230 nan 0.000 0.404 116 Y N 3.195 123.516 120.300 0.035 0.000 2.328 116 Y HA 0.556 5.106 4.550 -0.000 0.000 0.337 116 Y C 0.040 175.970 175.900 0.051 0.000 0.966 116 Y CA -0.359 57.760 58.100 0.031 0.000 1.136 116 Y CB 1.740 40.225 38.460 0.042 0.000 1.170 116 Y HN 0.644 nan 8.280 nan 0.000 0.470 117 Q N 4.160 124.043 119.800 0.139 0.000 2.257 117 Q HA 0.716 5.056 4.340 -0.000 0.000 0.255 117 Q C -1.520 174.575 176.000 0.159 0.000 0.920 117 Q CA -0.402 55.450 55.803 0.082 0.000 0.927 117 Q CB 0.854 29.546 28.738 -0.077 0.000 1.229 117 Q HN 0.769 nan 8.270 nan 0.000 0.433 118 I N 3.845 124.600 120.570 0.309 0.000 2.571 118 I HA 0.213 4.383 4.170 -0.000 0.000 0.286 118 I C -1.000 175.336 176.117 0.364 0.000 1.134 118 I CA -1.037 60.434 61.300 0.284 0.000 1.052 118 I CB 1.849 39.969 38.000 0.199 0.000 1.237 118 I HN 0.770 nan 8.210 nan 0.000 0.435 119 D N 4.170 124.751 120.400 0.301 0.000 2.411 119 D HA 0.048 4.688 4.640 -0.000 0.000 0.251 119 D C 0.941 177.266 176.300 0.042 0.000 1.201 119 D CA -0.314 53.799 54.000 0.188 0.000 0.996 119 D CB 0.522 41.433 40.800 0.185 0.000 1.101 119 D HN 0.597 nan 8.370 nan 0.000 0.504 120 Y N -1.047 119.211 120.300 -0.071 0.000 2.574 120 Y HA 0.116 4.665 4.550 -0.000 0.000 0.294 120 Y C 1.315 177.169 175.900 -0.076 0.000 1.142 120 Y CA 0.567 58.606 58.100 -0.102 0.000 1.314 120 Y CB -0.534 37.859 38.460 -0.111 0.000 0.991 120 Y HN 0.288 nan 8.280 nan 0.000 0.555 121 L N 0.758 121.527 121.223 -0.758 0.000 2.478 121 L HA 0.213 4.553 4.340 -0.000 0.000 0.223 121 L C 1.454 178.173 176.870 -0.251 0.000 1.140 121 L CA 0.807 55.303 54.840 -0.574 0.000 0.842 121 L CB -0.563 41.182 42.059 -0.522 0.000 0.953 121 L HN 0.616 nan 8.230 nan 0.000 0.452 122 G N 0.639 109.339 108.800 -0.167 0.000 2.207 122 G HA2 -0.198 3.762 3.960 -0.000 0.000 0.216 122 G HA3 -0.198 3.762 3.960 -0.000 0.000 0.216 122 G C 0.010 174.874 174.900 -0.060 0.000 1.053 122 G CA -0.116 44.929 45.100 -0.090 0.000 0.764 122 G HN 0.198 nan 8.290 nan 0.000 0.495 123 T N 0.675 115.205 114.554 -0.041 0.000 2.821 123 T HA 0.540 4.890 4.350 -0.000 0.000 0.307 123 T C 0.153 174.877 174.700 0.040 0.000 1.034 123 T CA -0.359 61.734 62.100 -0.011 0.000 0.953 123 T CB 1.892 70.745 68.868 -0.026 0.000 0.968 123 T HN 0.542 nan 8.240 nan 0.000 0.462 124 K N 2.445 122.868 120.400 0.038 0.000 2.123 124 K HA 0.815 5.134 4.320 -0.000 0.000 0.248 124 K C -1.400 175.244 176.600 0.073 0.000 0.969 124 K CA -0.807 55.524 56.287 0.074 0.000 0.882 124 K CB 1.617 34.152 32.500 0.060 0.000 1.080 124 K HN 0.382 nan 8.250 nan 0.000 0.441 125 V N 2.232 122.215 119.914 0.115 0.000 2.915 125 V HA 0.114 4.234 4.120 -0.000 0.000 0.282 125 V C -1.606 174.528 176.094 0.066 0.000 1.445 125 V CA -0.828 61.514 62.300 0.071 0.000 0.953 125 V CB 1.857 33.674 31.823 -0.010 0.000 1.140 125 V HN 0.958 nan 8.190 nan 0.000 0.440 126 E N 5.790 125.995 120.200 0.007 0.000 2.316 126 E HA 0.481 4.831 4.350 -0.000 0.000 0.275 126 E C -1.472 174.978 176.600 -0.251 0.000 1.029 126 E CA 0.052 56.286 56.400 -0.277 0.000 0.871 126 E CB 1.116 30.626 29.700 -0.316 0.000 1.022 126 E HN 0.680 nan 8.360 nan 0.000 0.418 127 L N 5.539 126.583 121.223 -0.297 0.000 2.359 127 L HA 0.368 4.708 4.340 -0.000 0.000 0.256 127 L C -1.749 174.927 176.870 -0.324 0.000 1.026 127 L CA -1.916 52.735 54.840 -0.315 0.000 0.828 127 L CB 2.796 44.674 42.059 -0.303 0.000 1.406 127 L HN 0.365 nan 8.230 nan 0.000 0.413 128 P HA -0.020 nan 4.420 nan 0.000 0.227 128 P C -1.014 176.138 177.300 -0.248 0.000 1.161 128 P CA 1.048 63.904 63.100 -0.406 0.000 0.788 128 P CB 0.405 31.656 31.700 -0.748 0.000 0.822 129 Y N -3.726 116.406 120.300 -0.280 0.000 2.687 129 Y HA 0.692 5.242 4.550 -0.000 0.000 0.338 129 Y C -0.624 175.192 175.900 -0.140 0.000 1.189 129 Y CA -1.428 56.566 58.100 -0.177 0.000 1.097 129 Y CB 0.278 38.617 38.460 -0.201 0.000 1.342 129 Y HN 0.044 nan 8.280 nan 0.000 0.461 130 G N -0.059 108.897 108.800 0.261 0.000 2.600 130 G HA2 0.889 4.849 3.960 -0.000 0.000 0.293 130 G HA3 0.889 4.849 3.960 -0.000 0.000 0.293 130 G C -2.048 173.035 174.900 0.305 0.000 1.408 130 G CA -0.563 44.722 45.100 0.308 0.000 0.782 130 G HN 1.723 nan 8.290 nan 0.000 0.482 131 A N 0.009 122.948 122.820 0.198 0.000 2.547 131 A HA 0.632 4.952 4.320 -0.000 0.000 0.300 131 A C -1.138 176.383 177.584 -0.106 0.000 1.061 131 A CA -0.668 51.361 52.037 -0.012 0.000 0.808 131 A CB 0.699 19.623 19.000 -0.127 0.000 1.304 131 A HN 0.769 nan 8.150 nan 0.000 0.393 132 H N 0.911 119.993 119.070 0.021 0.000 2.547 132 H HA 0.586 5.142 4.556 -0.000 0.000 0.362 132 H C 1.337 176.668 175.328 0.005 0.000 1.181 132 H CA 1.540 57.604 56.048 0.026 0.000 1.376 132 H CB 1.503 31.308 29.762 0.072 0.000 1.488 132 H HN 1.843 nan 8.280 nan 0.000 0.583 133 G N 0.865 109.767 108.800 0.169 0.000 2.569 133 G HA2 -0.344 3.616 3.960 -0.000 0.000 0.259 133 G HA3 -0.344 3.616 3.960 -0.000 0.000 0.259 133 G C 0.503 175.448 174.900 0.075 0.000 1.263 133 G CA 0.621 45.778 45.100 0.095 0.000 0.928 133 G HN 0.670 nan 8.290 nan 0.000 0.572 134 Y N 1.444 121.870 120.300 0.210 0.000 2.483 134 Y HA -0.017 4.533 4.550 -0.000 0.000 0.291 134 Y C 3.257 179.351 175.900 0.325 0.000 1.143 134 Y CA 1.656 59.950 58.100 0.322 0.000 1.289 134 Y CB -0.203 38.362 38.460 0.175 0.000 0.983 134 Y HN 0.398 nan 8.280 nan 0.000 0.556 135 S N -0.179 115.679 115.700 0.263 0.000 2.402 135 S HA -0.253 4.217 4.470 -0.000 0.000 0.233 135 S C 2.429 176.971 174.600 -0.097 0.000 1.030 135 S CA 1.250 59.511 58.200 0.102 0.000 1.003 135 S CB -0.939 62.255 63.200 -0.010 0.000 0.813 135 S HN 0.694 nan 8.310 nan 0.000 0.477 136 G N 0.907 109.448 108.800 -0.432 0.000 2.404 136 G HA2 -0.125 3.835 3.960 -0.000 0.000 0.215 136 G HA3 -0.125 3.835 3.960 -0.000 0.000 0.215 136 G C 1.103 175.596 174.900 -0.679 0.000 1.174 136 G CA 0.544 44.901 45.100 -1.239 0.000 0.780 136 G HN 0.490 nan 8.290 nan 0.000 0.537 137 F N 0.139 119.873 119.950 -0.359 0.000 2.085 137 F HA -0.188 4.339 4.527 -0.000 0.000 0.299 137 F C 2.498 178.181 175.800 -0.195 0.000 1.096 137 F CA 1.610 59.449 58.000 -0.267 0.000 1.227 137 F CB -0.615 38.152 39.000 -0.390 0.000 0.983 137 F HN 0.140 nan 8.300 nan 0.000 0.482 138 Y N -0.773 119.614 120.300 0.146 0.000 2.373 138 Y HA -0.126 4.424 4.550 -0.000 0.000 0.293 138 Y C 2.583 178.513 175.900 0.049 0.000 1.129 138 Y CA 1.344 59.494 58.100 0.082 0.000 1.226 138 Y CB -0.810 37.675 38.460 0.042 0.000 1.000 138 Y HN 0.185 nan 8.280 nan 0.000 0.549 139 T N -4.389 110.265 114.554 0.166 0.000 3.056 139 T HA -0.019 4.331 4.350 -0.000 0.000 0.243 139 T C 1.679 176.507 174.700 0.213 0.000 0.995 139 T CA 0.080 62.265 62.100 0.143 0.000 1.091 139 T CB -0.707 68.213 68.868 0.088 0.000 0.990 139 T HN -0.007 nan 8.240 nan 0.000 0.464 140 F N 3.751 123.709 119.950 0.013 0.000 2.127 140 F HA -0.221 4.306 4.527 -0.000 0.000 0.299 140 F C 2.867 178.668 175.800 0.002 0.000 1.068 140 F CA 1.313 59.312 58.000 -0.001 0.000 1.263 140 F CB -1.414 37.572 39.000 -0.022 0.000 1.016 140 F HN 0.448 nan 8.300 nan 0.000 0.491 141 S N 0.472 116.293 115.700 0.201 0.000 2.351 141 S HA -0.223 4.247 4.470 -0.000 0.000 0.220 141 S C 2.159 176.809 174.600 0.082 0.000 1.035 141 S CA 1.513 59.777 58.200 0.107 0.000 1.031 141 S CB -1.186 62.066 63.200 0.087 0.000 0.928 141 S HN 0.413 nan 8.310 nan 0.000 0.433 142 L N 1.009 122.290 121.223 0.097 0.000 2.129 142 L HA -0.143 4.197 4.340 -0.000 0.000 0.212 142 L C 2.569 179.469 176.870 0.051 0.000 1.087 142 L CA 1.150 56.046 54.840 0.093 0.000 0.757 142 L CB -0.848 41.291 42.059 0.133 0.000 0.896 142 L HN 0.278 nan 8.230 nan 0.000 0.434 143 L N -0.973 120.232 121.223 -0.030 0.000 2.044 143 L HA -0.149 4.191 4.340 -0.000 0.000 0.205 143 L C 2.278 179.099 176.870 -0.081 0.000 1.075 143 L CA 0.985 55.678 54.840 -0.245 0.000 0.747 143 L CB -0.655 40.932 42.059 -0.787 0.000 0.903 143 L HN 0.180 nan 8.230 nan 0.000 0.435 144 D N -1.077 119.340 120.400 0.027 0.000 2.158 144 D HA -0.229 4.410 4.640 -0.000 0.000 0.197 144 D C 1.922 178.301 176.300 0.133 0.000 0.995 144 D CA 1.330 55.402 54.000 0.120 0.000 0.846 144 D CB -0.155 40.682 40.800 0.061 0.000 0.941 144 D HN 0.329 nan 8.370 nan 0.000 0.456 145 H N 0.784 119.814 119.070 -0.067 0.000 2.300 145 H HA -0.052 4.504 4.556 -0.000 0.000 0.302 145 H C 1.862 177.112 175.328 -0.130 0.000 1.049 145 H CA 1.856 57.797 56.048 -0.178 0.000 1.254 145 H CB -0.690 28.823 29.762 -0.416 0.000 1.396 145 H HN 0.275 nan 8.280 nan 0.000 0.518 146 H N -1.732 117.373 119.070 0.059 0.000 2.495 146 H HA -0.037 4.519 4.556 -0.000 0.000 0.287 146 H C 0.184 175.538 175.328 0.043 0.000 1.033 146 H CA 0.358 56.373 56.048 -0.055 0.000 1.307 146 H CB -0.242 29.448 29.762 -0.119 0.000 1.401 146 H HN 0.278 nan 8.280 nan 0.000 0.555 147 Y N 2.524 122.873 120.300 0.083 0.000 2.712 147 Y HA 0.008 4.558 4.550 -0.000 0.000 0.333 147 Y C -0.156 175.800 175.900 0.094 0.000 1.225 147 Y CA -0.217 57.930 58.100 0.078 0.000 1.499 147 Y CB 0.298 38.824 38.460 0.110 0.000 1.288 147 Y HN 0.027 nan 8.280 nan 0.000 0.575 148 R N 6.606 126.701 120.500 -0.676 0.000 2.621 148 R HA 0.237 4.577 4.340 -0.000 0.000 0.284 148 R C -2.292 173.507 176.300 -0.834 0.000 0.998 148 R CA -2.378 53.435 56.100 -0.478 0.000 0.895 148 R CB 1.272 31.446 30.300 -0.211 0.000 1.195 148 R HN 0.414 nan 8.270 nan 0.000 0.450 149 P HA -0.159 nan 4.420 nan 0.000 0.218 149 P C 0.453 177.666 177.300 -0.145 0.000 1.148 149 P CA 1.310 64.293 63.100 -0.194 0.000 0.822 149 P CB 0.255 31.964 31.700 0.014 0.000 0.784 150 D N -2.126 118.193 120.400 -0.136 0.000 2.347 150 D HA -0.070 4.570 4.640 -0.000 0.000 0.215 150 D C 0.588 176.836 176.300 -0.087 0.000 0.976 150 D CA 0.143 54.093 54.000 -0.082 0.000 0.884 150 D CB -0.820 39.945 40.800 -0.058 0.000 0.915 150 D HN 0.066 nan 8.370 nan 0.000 0.526 151 M N 1.707 121.222 119.600 -0.141 0.000 2.235 151 M HA 0.002 4.482 4.480 -0.000 0.000 0.336 151 M C 0.950 177.222 176.300 -0.047 0.000 1.146 151 M CA 0.298 55.536 55.300 -0.102 0.000 1.018 151 M CB 0.439 32.956 32.600 -0.137 0.000 1.694 151 M HN 0.158 nan 8.290 nan 0.000 0.451 152 T N -0.392 114.144 114.554 -0.030 0.000 2.726 152 T HA 0.110 4.460 4.350 -0.000 0.000 0.294 152 T C 1.113 175.817 174.700 0.006 0.000 1.013 152 T CA -0.182 61.912 62.100 -0.009 0.000 0.996 152 T CB 0.588 69.450 68.868 -0.011 0.000 1.016 152 T HN 0.719 nan 8.240 nan 0.000 0.529 153 T N 0.277 114.841 114.554 0.016 0.000 2.708 153 T HA -0.084 4.265 4.350 -0.000 0.000 0.266 153 T C 1.832 176.550 174.700 0.031 0.000 1.037 153 T CA 1.652 63.771 62.100 0.032 0.000 1.146 153 T CB -0.532 68.354 68.868 0.030 0.000 0.865 153 T HN 0.862 nan 8.240 nan 0.000 0.435 154 E N 1.812 122.022 120.200 0.017 0.000 2.038 154 E HA -0.190 4.160 4.350 -0.000 0.000 0.195 154 E C 2.061 178.667 176.600 0.011 0.000 1.000 154 E CA 1.663 58.070 56.400 0.012 0.000 0.803 154 E CB -0.348 29.350 29.700 -0.004 0.000 0.750 154 E HN 0.565 nan 8.360 nan 0.000 0.448 155 E N -0.262 119.936 120.200 -0.003 0.000 2.108 155 E HA -0.247 4.103 4.350 -0.000 0.000 0.203 155 E C 2.118 178.722 176.600 0.006 0.000 1.022 155 E CA 1.159 57.550 56.400 -0.015 0.000 0.823 155 E CB -0.561 29.119 29.700 -0.034 0.000 0.744 155 E HN 0.519 nan 8.360 nan 0.000 0.456 156 G N 1.455 110.271 108.800 0.027 0.000 2.446 156 G HA2 -0.249 3.710 3.960 -0.000 0.000 0.217 156 G HA3 -0.249 3.710 3.960 -0.000 0.000 0.217 156 G C 1.624 176.573 174.900 0.082 0.000 1.168 156 G CA 0.731 45.867 45.100 0.061 0.000 0.771 156 G HN 0.085 nan 8.290 nan 0.000 0.551 157 L N 0.482 121.762 121.223 0.094 0.000 2.013 157 L HA -0.132 4.208 4.340 -0.000 0.000 0.212 157 L C 2.653 179.615 176.870 0.153 0.000 1.073 157 L CA 1.524 56.456 54.840 0.155 0.000 0.753 157 L CB -0.557 41.586 42.059 0.141 0.000 0.890 157 L HN 0.114 nan 8.230 nan 0.000 0.432 158 D N -0.014 120.430 120.400 0.074 0.000 2.106 158 D HA -0.200 4.440 4.640 -0.000 0.000 0.191 158 D C 2.005 178.336 176.300 0.052 0.000 0.997 158 D CA 1.125 55.151 54.000 0.043 0.000 0.834 158 D CB -0.358 40.436 40.800 -0.011 0.000 0.956 158 D HN 0.089 nan 8.370 nan 0.000 0.448 159 L N 1.380 122.626 121.223 0.038 0.000 1.944 159 L HA -0.158 4.182 4.340 -0.000 0.000 0.218 159 L C 2.363 179.277 176.870 0.074 0.000 1.075 159 L CA 1.600 56.465 54.840 0.042 0.000 0.767 159 L CB -1.422 40.667 42.059 0.052 0.000 0.890 159 L HN 0.183 nan 8.230 nan 0.000 0.434 160 L N -0.159 121.114 121.223 0.084 0.000 2.034 160 L HA -0.350 3.990 4.340 -0.000 0.000 0.217 160 L C 2.696 179.629 176.870 0.105 0.000 1.077 160 L CA 2.587 57.473 54.840 0.076 0.000 0.769 160 L CB -0.546 41.557 42.059 0.074 0.000 0.890 160 L HN 0.533 nan 8.230 nan 0.000 0.435 161 K N -0.441 120.084 120.400 0.208 0.000 2.074 161 K HA -0.277 4.043 4.320 -0.000 0.000 0.209 161 K C 2.096 178.805 176.600 0.182 0.000 1.048 161 K CA 2.125 58.608 56.287 0.327 0.000 0.926 161 K CB -0.344 32.370 32.500 0.357 0.000 0.713 161 K HN 0.378 nan 8.250 nan 0.000 0.444 162 L N 0.979 122.274 121.223 0.120 0.000 2.056 162 L HA -0.152 4.188 4.340 -0.000 0.000 0.207 162 L C 2.051 178.977 176.870 0.094 0.000 1.078 162 L CA 1.599 56.495 54.840 0.093 0.000 0.749 162 L CB -0.642 41.459 42.059 0.070 0.000 0.901 162 L HN 0.371 nan 8.230 nan 0.000 0.433 163 C N -1.761 117.589 119.300 0.083 0.000 2.413 163 C HA -0.157 4.303 4.460 -0.000 0.000 0.276 163 C C 2.685 177.701 174.990 0.044 0.000 1.248 163 C CA 0.867 59.923 59.018 0.063 0.000 1.742 163 C CB -1.070 26.694 27.740 0.040 0.000 2.017 163 C HN 0.481 nan 8.230 nan 0.000 0.481 164 V N 0.728 120.670 119.914 0.047 0.000 2.220 164 V HA -0.332 3.788 4.120 -0.000 0.000 0.246 164 V C 2.462 178.629 176.094 0.122 0.000 1.049 164 V CA 2.293 64.631 62.300 0.063 0.000 1.003 164 V CB -1.148 30.724 31.823 0.083 0.000 0.634 164 V HN 0.582 nan 8.190 nan 0.000 0.444 165 Q N -0.410 119.466 119.800 0.126 0.000 2.242 165 Q HA -0.335 4.005 4.340 -0.000 0.000 0.211 165 Q C 2.225 178.283 176.000 0.096 0.000 0.992 165 Q CA 2.302 58.173 55.803 0.113 0.000 0.889 165 Q CB -0.246 28.550 28.738 0.096 0.000 0.913 165 Q HN 0.752 nan 8.270 nan 0.000 0.422 166 E N 0.764 121.014 120.200 0.083 0.000 2.016 166 E HA -0.134 4.216 4.350 -0.000 0.000 0.190 166 E C 1.744 178.359 176.600 0.026 0.000 0.985 166 E CA 0.862 57.304 56.400 0.070 0.000 0.802 166 E CB -0.286 29.466 29.700 0.087 0.000 0.762 166 E HN 0.293 nan 8.360 nan 0.000 0.448 167 L N 0.966 122.173 121.223 -0.027 0.000 2.089 167 L HA -0.259 4.081 4.340 -0.000 0.000 0.213 167 L C 2.460 179.335 176.870 0.007 0.000 1.079 167 L CA 1.911 56.634 54.840 -0.194 0.000 0.758 167 L CB -0.491 41.353 42.059 -0.358 0.000 0.891 167 L HN 0.266 nan 8.230 nan 0.000 0.433 168 E N -0.189 120.153 120.200 0.237 0.000 2.028 168 E HA -0.265 4.084 4.350 -0.000 0.000 0.191 168 E C 2.111 178.764 176.600 0.088 0.000 0.988 168 E CA 1.208 57.758 56.400 0.250 0.000 0.799 168 E CB -0.148 29.642 29.700 0.151 0.000 0.755 168 E HN 0.256 nan 8.360 nan 0.000 0.447 169 K N 1.086 121.522 120.400 0.060 0.000 2.074 169 K HA -0.143 4.177 4.320 -0.000 0.000 0.209 169 K C 1.766 178.383 176.600 0.029 0.000 1.048 169 K CA 1.419 57.730 56.287 0.040 0.000 0.926 169 K CB 0.213 32.743 32.500 0.050 0.000 0.713 169 K HN -0.088 nan 8.250 nan 0.000 0.444 170 R N -0.819 119.685 120.500 0.007 0.000 2.437 170 R HA 0.246 4.586 4.340 -0.000 0.000 0.257 170 R C 0.161 176.423 176.300 -0.063 0.000 0.927 170 R CA -0.044 56.072 56.100 0.026 0.000 1.078 170 R CB 0.253 30.638 30.300 0.142 0.000 1.161 170 R HN 0.256 nan 8.270 nan 0.000 0.529 171 M N 1.649 121.124 119.600 -0.207 0.000 2.216 171 M HA 0.196 4.675 4.480 -0.000 0.000 0.356 171 M C -1.417 174.856 176.300 -0.045 0.000 1.205 171 M CA -1.652 53.493 55.300 -0.260 0.000 1.122 171 M CB 1.621 33.998 32.600 -0.372 0.000 1.571 171 M HN -0.260 nan 8.290 nan 0.000 0.464 172 P HA -0.044 nan 4.420 nan 0.000 0.216 172 P C -0.007 177.298 177.300 0.008 0.000 1.153 172 P CA 1.101 64.199 63.100 -0.002 0.000 0.848 172 P CB 0.185 31.877 31.700 -0.012 0.000 0.787 173 M N 0.100 119.715 119.600 0.025 0.000 2.241 173 M HA 0.130 4.610 4.480 -0.000 0.000 0.335 173 M C 0.162 176.531 176.300 0.115 0.000 1.122 173 M CA -0.641 54.695 55.300 0.059 0.000 1.164 173 M CB -0.465 32.175 32.600 0.067 0.000 1.459 173 M HN -0.162 nan 8.290 nan 0.000 0.461 174 D N 2.317 122.740 120.400 0.037 0.000 2.412 174 D HA 0.252 4.892 4.640 -0.000 0.000 0.224 174 D C 0.136 176.402 176.300 -0.057 0.000 1.093 174 D CA -0.431 53.512 54.000 -0.096 0.000 0.850 174 D CB 0.127 40.859 40.800 -0.113 0.000 1.046 174 D HN 0.395 nan 8.370 nan 0.000 0.507 175 F N 1.598 121.522 119.950 -0.043 0.000 2.797 175 F HA 0.340 4.867 4.527 -0.000 0.000 0.302 175 F C 1.102 176.883 175.800 -0.031 0.000 1.130 175 F CA -0.758 57.220 58.000 -0.038 0.000 1.387 175 F CB -0.254 38.718 39.000 -0.047 0.000 1.107 175 F HN 0.093 nan 8.300 nan 0.000 0.577 176 K N 0.898 121.115 120.400 -0.306 0.000 3.088 176 K HA -0.150 4.170 4.320 -0.000 0.000 0.273 176 K C 0.809 177.329 176.600 -0.133 0.000 1.111 176 K CA 0.781 56.955 56.287 -0.189 0.000 0.803 176 K CB -1.958 30.502 32.500 -0.067 0.000 1.226 176 K HN 1.079 nan 8.250 nan 0.000 0.485 177 G N -1.920 106.761 108.800 -0.199 0.000 2.627 177 G HA2 -0.094 3.865 3.960 -0.000 0.000 0.214 177 G HA3 -0.094 3.865 3.960 -0.000 0.000 0.214 177 G C -0.502 174.465 174.900 0.112 0.000 1.331 177 G CA -0.164 44.928 45.100 -0.013 0.000 0.891 177 G HN 0.947 nan 8.290 nan 0.000 0.539 178 V N -2.577 117.350 119.914 0.022 0.000 3.087 178 V HA 0.795 4.915 4.120 -0.000 0.000 0.306 178 V C 0.134 176.175 176.094 -0.088 0.000 1.187 178 V CA -1.142 61.132 62.300 -0.044 0.000 0.999 178 V CB 1.936 33.677 31.823 -0.135 0.000 1.049 178 V HN 1.040 nan 8.190 nan 0.000 0.431 179 I N 2.570 123.099 120.570 -0.068 0.000 2.359 179 I HA 0.656 4.826 4.170 -0.000 0.000 0.294 179 I C -0.565 175.510 176.117 -0.071 0.000 0.987 179 I CA -0.868 60.407 61.300 -0.041 0.000 1.225 179 I CB 1.938 39.925 38.000 -0.021 0.000 1.366 179 I HN 0.539 nan 8.210 nan 0.000 0.466 180 V N 5.240 125.130 119.914 -0.039 0.000 2.628 180 V HA 0.596 4.716 4.120 -0.000 0.000 0.306 180 V C -0.319 175.794 176.094 0.033 0.000 1.045 180 V CA -0.907 61.378 62.300 -0.025 0.000 0.905 180 V CB 1.829 33.626 31.823 -0.043 0.000 0.997 180 V HN 0.653 nan 8.190 nan 0.000 0.436 181 K N 3.390 123.810 120.400 0.034 0.000 2.498 181 K HA 0.721 5.041 4.320 -0.000 0.000 0.254 181 K C -1.680 174.956 176.600 0.059 0.000 0.933 181 K CA -0.668 55.647 56.287 0.047 0.000 0.806 181 K CB 2.940 35.462 32.500 0.037 0.000 1.301 181 K HN 0.605 nan 8.250 nan 0.000 0.432 182 I N 2.006 122.613 120.570 0.062 0.000 2.465 182 I HA 0.372 4.542 4.170 -0.000 0.000 0.291 182 I C -0.571 175.588 176.117 0.071 0.000 1.014 182 I CA -1.316 60.025 61.300 0.068 0.000 1.093 182 I CB 1.945 39.982 38.000 0.061 0.000 1.267 182 I HN 0.126 nan 8.210 nan 0.000 0.431 183 V N 5.367 125.336 119.914 0.092 0.000 2.417 183 V HA 0.517 4.637 4.120 -0.000 0.000 0.291 183 V C -0.451 175.708 176.094 0.107 0.000 1.024 183 V CA -0.327 62.044 62.300 0.118 0.000 0.861 183 V CB 1.496 33.415 31.823 0.159 0.000 0.985 183 V HN 0.911 nan 8.190 nan 0.000 0.436 184 D N 3.851 124.269 120.400 0.031 0.000 2.759 184 D HA 0.201 4.840 4.640 -0.000 0.000 0.321 184 D C 0.496 176.469 176.300 -0.544 0.000 1.267 184 D CA -0.727 53.149 54.000 -0.207 0.000 0.933 184 D CB 1.540 42.251 40.800 -0.147 0.000 1.431 184 D HN 0.282 nan 8.370 nan 0.000 0.504 185 K N -0.407 119.341 120.400 -1.087 0.000 2.362 185 K HA -0.129 4.191 4.320 -0.000 0.000 0.202 185 K C 0.735 177.146 176.600 -0.316 0.000 1.045 185 K CA 1.659 57.380 56.287 -0.942 0.000 0.936 185 K CB -0.271 31.826 32.500 -0.671 0.000 0.747 185 K HN 0.180 nan 8.250 nan 0.000 0.467 186 D N -0.221 120.084 120.400 -0.159 0.000 2.346 186 D HA 0.188 4.828 4.640 -0.000 0.000 0.206 186 D C 0.915 177.272 176.300 0.095 0.000 1.001 186 D CA 1.073 55.069 54.000 -0.006 0.000 0.871 186 D CB 0.726 41.506 40.800 -0.032 0.000 0.943 186 D HN 0.410 nan 8.370 nan 0.000 0.518 187 G N -0.010 108.884 108.800 0.158 0.000 2.341 187 G HA2 -0.131 3.829 3.960 -0.000 0.000 0.196 187 G HA3 -0.131 3.829 3.960 -0.000 0.000 0.196 187 G C -0.856 174.091 174.900 0.078 0.000 1.231 187 G CA -0.495 44.690 45.100 0.141 0.000 1.155 187 G HN 0.102 nan 8.290 nan 0.000 0.529 188 I N 1.477 122.064 120.570 0.028 0.000 2.493 188 I HA 0.760 4.930 4.170 -0.000 0.000 0.298 188 I C 0.515 176.645 176.117 0.023 0.000 0.998 188 I CA -0.837 60.484 61.300 0.035 0.000 1.137 188 I CB 2.071 40.091 38.000 0.033 0.000 1.310 188 I HN 0.931 nan 8.210 nan 0.000 0.445 189 R N 3.896 124.414 120.500 0.030 0.000 2.710 189 R HA 0.508 4.848 4.340 -0.000 0.000 0.270 189 R C -1.612 174.710 176.300 0.036 0.000 1.021 189 R CA -1.012 55.104 56.100 0.027 0.000 0.889 189 R CB 1.810 32.124 30.300 0.022 0.000 1.243 189 R HN 0.605 nan 8.270 nan 0.000 0.464 190 Q N 1.672 121.494 119.800 0.036 0.000 2.322 190 Q HA 0.268 4.608 4.340 -0.000 0.000 0.265 190 Q C -0.496 175.538 176.000 0.056 0.000 0.985 190 Q CA -0.794 55.036 55.803 0.045 0.000 0.849 190 Q CB 2.129 30.891 28.738 0.039 0.000 1.274 190 Q HN 0.616 nan 8.270 nan 0.000 0.449 191 V N 5.294 125.255 119.914 0.078 0.000 3.394 191 V HA -0.131 3.989 4.120 -0.000 0.000 0.340 191 V C 1.465 177.629 176.094 0.117 0.000 1.174 191 V CA 1.038 63.401 62.300 0.105 0.000 1.368 191 V CB -1.410 30.515 31.823 0.169 0.000 1.111 191 V HN 0.893 nan 8.190 nan 0.000 0.420 192 D N 1.527 121.976 120.400 0.081 0.000 2.407 192 D HA -0.352 4.288 4.640 -0.000 0.000 0.197 192 D C 1.493 177.843 176.300 0.083 0.000 1.024 192 D CA 1.985 56.029 54.000 0.074 0.000 0.924 192 D CB -0.101 40.726 40.800 0.046 0.000 0.888 192 D HN 0.574 nan 8.370 nan 0.000 0.456 193 D N -0.799 119.642 120.400 0.068 0.000 2.311 193 D HA -0.198 4.441 4.640 -0.000 0.000 0.212 193 D C 1.340 177.666 176.300 0.043 0.000 0.972 193 D CA 0.253 54.274 54.000 0.034 0.000 0.887 193 D CB -0.784 40.011 40.800 -0.007 0.000 0.915 193 D HN 0.199 nan 8.370 nan 0.000 0.497 194 F N 0.464 120.421 119.950 0.011 0.000 2.706 194 F HA -0.026 4.501 4.527 -0.000 0.000 0.295 194 F C 1.967 177.774 175.800 0.012 0.000 1.228 194 F CA 0.546 58.554 58.000 0.014 0.000 1.474 194 F CB 0.028 39.041 39.000 0.021 0.000 1.120 194 F HN 0.030 nan 8.300 nan 0.000 0.605 195 Q N -0.080 119.814 119.800 0.157 0.000 2.387 195 Q HA 0.248 4.588 4.340 -0.000 0.000 0.208 195 Q C 2.057 178.083 176.000 0.042 0.000 0.935 195 Q CA 1.384 57.250 55.803 0.105 0.000 0.891 195 Q CB -0.336 28.444 28.738 0.070 0.000 1.007 195 Q HN 0.183 nan 8.270 nan 0.000 0.548 196 A N 0.223 123.048 122.820 0.008 0.000 2.208 196 A HA 0.065 4.385 4.320 -0.000 0.000 0.209 196 A C 0.946 178.488 177.584 -0.069 0.000 1.161 196 A CA 0.276 52.299 52.037 -0.023 0.000 0.782 196 A CB -0.107 18.880 19.000 -0.021 0.000 0.816 196 A HN 0.407 nan 8.150 nan 0.000 0.477 197 Q N 0.000 119.724 119.800 -0.126 0.000 2.315 197 Q HA 0.000 4.340 4.340 -0.000 0.000 0.214 197 Q CA 0.000 55.634 55.803 -0.282 0.000 1.022 197 Q CB 0.000 28.479 28.738 -0.431 0.000 1.108 197 Q HN 0.000 nan 8.270 nan 0.000 0.481