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 3ebu_1_A DATA FIRST_RESID 26 DATA SEQUENCE PPHGELQYLG QIQHILRXGV RKDDRTGTGT LSVFGMQARY SLRDEFPLLT DATA SEQUENCE TKRVFWKGVL EELLWFIKGS TNAKELXXXG VXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XXXGDLGPVY GFQWRHFGAE YRDMESDYSG QGVDQLQRVI DTIKTNPDDR DATA SEQUENCE RIIMXAWNPR DLPLMALPPX HALCQFYVVN SELSCQLYQR SGDMGLGVPF DATA SEQUENCE NIASYALLTY MIAHITGLKP GDFIHTLGDA HIYLNHIEPL KIQLQREPRP DATA SEQUENCE FPKLRILRKV EKIDDFKAED FQIEGYNPHP TIKME VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 26 P HA 0.000 nan 4.420 nan 0.000 0.216 26 P C 0.000 177.310 177.300 0.016 0.000 1.155 26 P CA 0.000 63.106 63.100 0.010 0.000 0.800 26 P CB 0.000 31.706 31.700 0.010 0.000 0.726 27 P HA 0.118 nan 4.420 nan 0.000 0.269 27 P C 0.039 177.377 177.300 0.063 0.000 1.209 27 P CA 0.146 63.272 63.100 0.042 0.000 0.776 27 P CB 0.761 32.480 31.700 0.032 0.000 0.876 28 H N 0.784 119.839 119.070 -0.025 0.000 3.001 28 H HA -0.010 4.545 4.556 -0.001 0.000 0.334 28 H C 1.706 177.032 175.328 -0.003 0.000 1.034 28 H CA 1.232 57.242 56.048 -0.062 0.000 1.420 28 H CB 0.882 30.565 29.762 -0.131 0.000 1.405 28 H HN 0.681 nan 8.280 nan 0.000 0.593 29 G N 3.701 112.608 108.800 0.179 0.000 2.442 29 G HA2 -0.284 3.676 3.960 -0.001 0.000 0.219 29 G HA3 -0.284 3.676 3.960 -0.001 0.000 0.219 29 G C 1.363 176.567 174.900 0.507 0.000 1.141 29 G CA 0.757 46.054 45.100 0.328 0.000 0.763 29 G HN 0.787 nan 8.290 nan 0.000 0.554 30 E N -0.020 120.602 120.200 0.703 0.000 2.333 30 E HA -0.034 4.316 4.350 -0.001 0.000 0.198 30 E C 2.310 179.099 176.600 0.315 0.000 1.007 30 E CA 0.191 56.910 56.400 0.531 0.000 0.845 30 E CB -0.199 29.615 29.700 0.190 0.000 0.766 30 E HN 0.494 nan 8.360 nan 0.000 0.507 31 L N 0.382 121.725 121.223 0.199 0.000 2.265 31 L HA -0.206 4.134 4.340 -0.001 0.000 0.215 31 L C 2.403 179.337 176.870 0.108 0.000 1.117 31 L CA 0.982 55.886 54.840 0.108 0.000 0.782 31 L CB -0.303 41.792 42.059 0.061 0.000 0.914 31 L HN 0.228 nan 8.230 nan 0.000 0.441 32 Q N -0.933 118.949 119.800 0.136 0.000 2.016 32 Q HA -0.246 4.093 4.340 -0.001 0.000 0.200 32 Q C 2.098 178.195 176.000 0.162 0.000 0.978 32 Q CA 1.922 57.777 55.803 0.086 0.000 0.833 32 Q CB -0.377 28.352 28.738 -0.014 0.000 0.895 32 Q HN 0.467 nan 8.270 nan 0.000 0.427 33 Y N 1.502 121.921 120.300 0.199 0.000 2.114 33 Y HA -0.288 4.262 4.550 -0.001 0.000 0.282 33 Y C 1.846 177.812 175.900 0.110 0.000 1.165 33 Y CA 1.581 59.797 58.100 0.192 0.000 1.148 33 Y CB -0.134 38.487 38.460 0.269 0.000 0.972 33 Y HN 0.015 nan 8.280 nan 0.000 0.504 34 L N -0.463 120.786 121.223 0.044 0.000 2.083 34 L HA -0.167 4.172 4.340 -0.001 0.000 0.209 34 L C 2.740 179.550 176.870 -0.100 0.000 1.083 34 L CA 1.233 56.023 54.840 -0.083 0.000 0.752 34 L CB -1.179 40.898 42.059 0.030 0.000 0.899 34 L HN 0.422 nan 8.230 nan 0.000 0.433 35 G N -1.031 107.743 108.800 -0.042 0.000 2.422 35 G HA2 -0.209 3.750 3.960 -0.001 0.000 0.218 35 G HA3 -0.209 3.750 3.960 -0.001 0.000 0.218 35 G C 1.523 176.401 174.900 -0.036 0.000 1.140 35 G CA 0.204 45.283 45.100 -0.035 0.000 0.775 35 G HN 0.378 nan 8.290 nan 0.000 0.545 36 Q N -0.349 119.407 119.800 -0.074 0.000 2.079 36 Q HA -0.027 4.313 4.340 -0.001 0.000 0.200 36 Q C 2.596 178.547 176.000 -0.083 0.000 0.974 36 Q CA 0.743 56.511 55.803 -0.059 0.000 0.840 36 Q CB -0.133 28.556 28.738 -0.082 0.000 0.898 36 Q HN 0.354 nan 8.270 nan 0.000 0.430 37 I N 0.923 121.358 120.570 -0.226 0.000 2.127 37 I HA -0.316 3.854 4.170 -0.001 0.000 0.241 37 I C 2.472 178.531 176.117 -0.096 0.000 1.075 37 I CA 1.670 62.845 61.300 -0.208 0.000 1.334 37 I CB -1.179 36.627 38.000 -0.322 0.000 1.040 37 I HN 0.377 nan 8.210 nan 0.000 0.405 38 Q N -0.101 119.657 119.800 -0.070 0.000 2.124 38 Q HA -0.284 4.055 4.340 -0.001 0.000 0.202 38 Q C 2.363 178.364 176.000 0.001 0.000 0.977 38 Q CA 1.888 57.674 55.803 -0.029 0.000 0.850 38 Q CB -0.170 28.558 28.738 -0.016 0.000 0.901 38 Q HN 0.556 nan 8.270 nan 0.000 0.429 39 H N 0.036 119.066 119.070 -0.067 0.000 2.326 39 H HA -0.072 4.483 4.556 -0.001 0.000 0.301 39 H C 1.721 177.022 175.328 -0.045 0.000 1.081 39 H CA 2.110 58.127 56.048 -0.052 0.000 1.334 39 H CB -0.147 29.581 29.762 -0.056 0.000 1.385 39 H HN 0.298 nan 8.280 nan 0.000 0.504 40 I N -0.095 120.400 120.570 -0.125 0.000 2.226 40 I HA -0.253 3.916 4.170 -0.001 0.000 0.245 40 I C 2.237 178.272 176.117 -0.135 0.000 1.100 40 I CA 0.918 62.125 61.300 -0.156 0.000 1.374 40 I CB -0.252 37.706 38.000 -0.069 0.000 1.057 40 I HN 0.253 nan 8.210 nan 0.000 0.413 41 L N 0.076 121.244 121.223 -0.093 0.000 2.012 41 L HA -0.169 4.170 4.340 -0.001 0.000 0.210 41 L C 1.754 178.576 176.870 -0.080 0.000 1.073 41 L CA 1.161 55.961 54.840 -0.067 0.000 0.748 41 L CB -0.524 41.510 42.059 -0.043 0.000 0.891 41 L HN 0.188 nan 8.230 nan 0.000 0.431 45 V N 1.163 121.045 119.914 -0.053 0.000 2.612 45 V HA 0.509 4.629 4.120 -0.001 0.000 0.301 45 V C 0.748 176.815 176.094 -0.044 0.000 1.046 45 V CA -0.903 61.372 62.300 -0.043 0.000 0.946 45 V CB 1.662 33.465 31.823 -0.032 0.000 1.003 45 V HN 0.762 nan 8.190 nan 0.000 0.459 46 R N 2.883 123.358 120.500 -0.042 0.000 2.522 46 R HA 0.402 4.742 4.340 -0.001 0.000 0.284 46 R C -0.239 176.031 176.300 -0.051 0.000 1.032 46 R CA 0.193 56.266 56.100 -0.045 0.000 1.049 46 R CB 0.334 30.613 30.300 -0.035 0.000 0.956 46 R HN 0.616 nan 8.270 nan 0.000 0.422 47 K N 1.819 122.180 120.400 -0.066 0.000 2.557 47 K HA 0.159 4.479 4.320 -0.001 0.000 0.257 47 K C -1.642 174.903 176.600 -0.092 0.000 0.933 47 K CA -0.698 55.544 56.287 -0.075 0.000 0.820 47 K CB 1.556 34.006 32.500 -0.083 0.000 1.330 47 K HN 0.388 nan 8.250 nan 0.000 0.432 48 D N 2.225 122.583 120.400 -0.072 0.000 2.253 48 D HA 0.108 4.748 4.640 -0.001 0.000 0.249 48 D C -0.298 175.958 176.300 -0.072 0.000 1.049 48 D CA 0.083 54.048 54.000 -0.058 0.000 0.929 48 D CB 1.452 42.235 40.800 -0.028 0.000 1.176 48 D HN 0.617 nan 8.370 nan 0.000 0.437 49 D N -0.291 120.081 120.400 -0.046 0.000 2.511 49 D HA 0.092 4.731 4.640 -0.001 0.000 0.276 49 D C 1.092 177.396 176.300 0.007 0.000 1.220 49 D CA -0.543 53.437 54.000 -0.034 0.000 1.077 49 D CB 0.724 41.542 40.800 0.031 0.000 1.126 49 D HN 0.208 nan 8.370 nan 0.000 0.583 50 R N -1.288 119.226 120.500 0.024 0.000 2.140 50 R HA -0.198 4.141 4.340 -0.001 0.000 0.250 50 R C 1.842 178.157 176.300 0.025 0.000 1.150 50 R CA 2.634 58.751 56.100 0.028 0.000 0.966 50 R CB -0.655 29.671 30.300 0.044 0.000 0.869 50 R HN 0.732 nan 8.270 nan 0.000 0.445 51 T N -3.940 110.634 114.554 0.034 0.000 3.129 51 T HA 0.211 4.560 4.350 -0.001 0.000 0.251 51 T C 1.168 175.880 174.700 0.022 0.000 1.117 51 T CA 0.501 62.615 62.100 0.024 0.000 1.034 51 T CB 0.689 69.570 68.868 0.020 0.000 0.968 51 T HN 0.478 nan 8.240 nan 0.000 0.526 52 G N 1.028 109.842 108.800 0.024 0.000 2.141 52 G HA2 -0.233 3.726 3.960 -0.001 0.000 0.242 52 G HA3 -0.233 3.726 3.960 -0.001 0.000 0.242 52 G C 0.106 175.022 174.900 0.028 0.000 0.982 52 G CA 0.105 45.215 45.100 0.016 0.000 0.662 52 G HN 0.727 nan 8.290 nan 0.000 0.527 53 T N 1.158 115.747 114.554 0.057 0.000 2.884 53 T HA 0.541 4.890 4.350 -0.001 0.000 0.298 53 T C 1.033 175.796 174.700 0.104 0.000 0.998 53 T CA 0.355 62.512 62.100 0.096 0.000 1.124 53 T CB 1.724 70.674 68.868 0.138 0.000 0.931 53 T HN 1.034 nan 8.240 nan 0.000 0.531 54 G N 2.053 110.895 108.800 0.070 0.000 2.467 54 G HA2 0.521 4.480 3.960 -0.001 0.000 0.257 54 G HA3 0.521 4.480 3.960 -0.001 0.000 0.257 54 G C 0.071 174.944 174.900 -0.046 0.000 1.227 54 G CA -0.505 44.598 45.100 0.005 0.000 0.835 54 G HN 0.866 nan 8.290 nan 0.000 0.556 55 T N -1.012 113.458 114.554 -0.140 0.000 2.883 55 T HA 0.651 5.001 4.350 -0.001 0.000 0.296 55 T C -0.444 174.187 174.700 -0.116 0.000 1.117 55 T CA -0.936 61.031 62.100 -0.221 0.000 1.006 55 T CB 1.484 70.110 68.868 -0.402 0.000 1.191 55 T HN 0.330 nan 8.240 nan 0.000 0.508 56 L N 1.980 123.151 121.223 -0.086 0.000 2.295 56 L HA 0.696 5.036 4.340 -0.001 0.000 0.285 56 L C 0.230 177.079 176.870 -0.035 0.000 1.035 56 L CA -0.750 54.056 54.840 -0.057 0.000 0.806 56 L CB 1.706 43.736 42.059 -0.049 0.000 1.214 56 L HN 0.850 nan 8.230 nan 0.000 0.426 57 S N 2.530 118.214 115.700 -0.025 0.000 2.536 57 S HA 0.761 5.231 4.470 -0.001 0.000 0.287 57 S C -1.027 173.586 174.600 0.023 0.000 1.101 57 S CA -0.499 57.713 58.200 0.019 0.000 0.950 57 S CB 1.865 65.070 63.200 0.009 0.000 1.056 57 S HN 0.262 nan 8.310 nan 0.000 0.481 58 V N 4.788 124.739 119.914 0.061 0.000 2.656 58 V HA 0.519 4.638 4.120 -0.001 0.000 0.307 58 V C -0.829 175.370 176.094 0.174 0.000 1.051 58 V CA -0.801 61.556 62.300 0.095 0.000 0.893 58 V CB 1.732 33.610 31.823 0.091 0.000 0.999 58 V HN 0.909 nan 8.190 nan 0.000 0.426 59 F N 3.788 123.744 119.950 0.010 0.000 2.405 59 F HA 0.670 5.196 4.527 -0.001 0.000 0.355 59 F C 0.670 176.469 175.800 -0.002 0.000 1.121 59 F CA 0.644 58.646 58.000 0.003 0.000 1.112 59 F CB 0.998 40.002 39.000 0.007 0.000 1.126 59 F HN 0.805 nan 8.300 nan 0.000 0.481 60 G N 7.199 115.713 108.800 -0.478 0.000 3.391 60 G HA2 -0.125 3.834 3.960 -0.001 0.000 0.683 60 G HA3 -0.125 3.834 3.960 -0.001 0.000 0.683 60 G C -1.244 173.511 174.900 -0.241 0.000 1.071 60 G CA -0.541 44.275 45.100 -0.474 0.000 0.904 60 G HN 0.714 nan 8.290 nan 0.000 0.452 61 M N 1.148 120.602 119.600 -0.244 0.000 2.618 61 M HA 0.703 5.182 4.480 -0.001 0.000 0.281 61 M C -0.400 175.777 176.300 -0.204 0.000 1.267 61 M CA -0.828 54.360 55.300 -0.187 0.000 0.845 61 M CB 2.880 35.384 32.600 -0.159 0.000 1.732 61 M HN 0.716 nan 8.290 nan 0.000 0.461 62 Q N 0.846 120.544 119.800 -0.170 0.000 2.386 62 Q HA 0.805 5.144 4.340 -0.001 0.000 0.274 62 Q C -2.370 173.547 176.000 -0.139 0.000 1.011 62 Q CA -0.559 55.144 55.803 -0.166 0.000 0.867 62 Q CB 2.925 31.569 28.738 -0.157 0.000 1.409 62 Q HN 0.877 nan 8.270 nan 0.000 0.395 63 A N 2.802 125.546 122.820 -0.127 0.000 2.539 63 A HA 0.831 5.150 4.320 -0.001 0.000 0.296 63 A C -1.741 175.701 177.584 -0.237 0.000 1.073 63 A CA -0.698 51.243 52.037 -0.161 0.000 0.700 63 A CB 2.127 21.090 19.000 -0.062 0.000 1.296 63 A HN 0.681 nan 8.150 nan 0.000 0.405 64 R N 1.020 121.299 120.500 -0.367 0.000 2.480 64 R HA 0.607 4.946 4.340 -0.001 0.000 0.306 64 R C -2.107 173.915 176.300 -0.462 0.000 0.958 64 R CA -0.340 55.576 56.100 -0.307 0.000 0.861 64 R CB 1.037 31.215 30.300 -0.204 0.000 1.171 64 R HN 0.706 nan 8.270 nan 0.000 0.445 65 Y N 1.544 121.867 120.300 0.038 0.000 2.328 65 Y HA 0.244 4.793 4.550 -0.001 0.000 0.336 65 Y C 0.489 176.421 175.900 0.054 0.000 0.960 65 Y CA -0.426 57.724 58.100 0.083 0.000 1.134 65 Y CB 2.283 40.795 38.460 0.086 0.000 1.166 65 Y HN 0.506 nan 8.280 nan 0.000 0.464 66 S N 3.384 119.180 115.700 0.160 0.000 2.549 66 S HA 0.188 4.657 4.470 -0.001 0.000 0.286 66 S C 0.629 175.299 174.600 0.118 0.000 1.314 66 S CA -0.171 58.100 58.200 0.117 0.000 1.062 66 S CB 0.229 63.490 63.200 0.102 0.000 0.865 66 S HN 0.765 nan 8.310 nan 0.000 0.498 67 L N 4.566 125.857 121.223 0.113 0.000 2.728 67 L HA 0.275 4.614 4.340 -0.001 0.000 0.238 67 L C 0.610 177.569 176.870 0.148 0.000 1.143 67 L CA -0.030 54.902 54.840 0.153 0.000 0.937 67 L CB 0.028 42.167 42.059 0.135 0.000 1.225 67 L HN 0.486 nan 8.230 nan 0.000 0.507 68 R N 1.540 122.103 120.500 0.106 0.000 2.248 68 R HA 0.094 4.433 4.340 -0.001 0.000 0.337 68 R C -0.258 176.111 176.300 0.116 0.000 1.085 68 R CA -0.207 55.945 56.100 0.087 0.000 0.934 68 R CB 0.147 30.483 30.300 0.062 0.000 1.034 68 R HN 0.132 nan 8.270 nan 0.000 0.465 69 D N 1.094 121.579 120.400 0.142 0.000 3.059 69 D HA -0.201 4.439 4.640 -0.001 0.000 0.220 69 D C -0.079 176.316 176.300 0.159 0.000 1.169 69 D CA 1.877 55.963 54.000 0.144 0.000 0.902 69 D CB -0.555 40.303 40.800 0.097 0.000 1.116 69 D HN 0.830 nan 8.370 nan 0.000 0.417 70 E N -0.963 119.356 120.200 0.199 0.000 2.447 70 E HA 0.615 4.965 4.350 -0.001 0.000 0.279 70 E C -1.368 175.333 176.600 0.168 0.000 1.053 70 E CA -1.047 55.459 56.400 0.177 0.000 0.840 70 E CB 1.578 31.389 29.700 0.184 0.000 1.409 70 E HN -0.047 nan 8.360 nan 0.000 0.461 71 F N 1.757 121.606 119.950 -0.169 0.000 2.562 71 F HA 0.420 4.947 4.527 -0.001 0.000 0.319 71 F C -2.467 172.917 175.800 -0.694 0.000 1.154 71 F CA -2.432 55.339 58.000 -0.381 0.000 0.931 71 F CB 2.517 41.191 39.000 -0.543 0.000 1.198 71 F HN 0.211 nan 8.300 nan 0.000 0.444 72 P HA 0.089 nan 4.420 nan 0.000 0.226 72 P C -0.750 175.889 177.300 -1.101 0.000 1.783 72 P CA 0.011 62.047 63.100 -1.773 0.000 0.980 72 P CB 0.234 31.198 31.700 -1.227 0.000 1.967 73 L N 2.582 123.452 121.223 -0.589 0.000 2.261 73 L HA 0.233 4.572 4.340 -0.001 0.000 0.289 73 L C 0.084 177.051 176.870 0.161 0.000 1.059 73 L CA -0.633 54.084 54.840 -0.204 0.000 0.816 73 L CB 0.161 41.993 42.059 -0.380 0.000 1.191 73 L HN 0.086 nan 8.230 nan 0.000 0.431 74 L N 4.041 125.373 121.223 0.181 0.000 2.467 74 L HA 0.170 4.509 4.340 -0.001 0.000 0.270 74 L C 1.289 178.416 176.870 0.427 0.000 1.205 74 L CA 0.410 55.456 54.840 0.343 0.000 0.828 74 L CB 0.780 42.883 42.059 0.072 0.000 1.101 74 L HN 0.819 nan 8.230 nan 0.000 0.479 75 T N -5.211 109.550 114.554 0.345 0.000 2.975 75 T HA -0.038 4.312 4.350 -0.001 0.000 0.257 75 T C 1.331 176.160 174.700 0.215 0.000 1.003 75 T CA 0.356 62.615 62.100 0.265 0.000 0.932 75 T CB -0.036 68.954 68.868 0.204 0.000 1.087 75 T HN 0.708 nan 8.240 nan 0.000 0.512 76 T N 0.523 115.169 114.554 0.153 0.000 3.118 76 T HA 0.195 4.544 4.350 -0.001 0.000 0.260 76 T C 0.486 175.230 174.700 0.074 0.000 1.139 76 T CA 0.041 62.176 62.100 0.059 0.000 1.085 76 T CB -0.522 68.339 68.868 -0.012 0.000 0.934 76 T HN 0.824 nan 8.240 nan 0.000 0.518 77 K N -0.181 120.298 120.400 0.132 0.000 2.555 77 K HA 0.474 4.793 4.320 -0.001 0.000 0.279 77 K C -1.252 175.442 176.600 0.156 0.000 0.986 77 K CA -1.298 55.065 56.287 0.126 0.000 0.880 77 K CB 1.603 34.167 32.500 0.106 0.000 1.474 77 K HN -0.040 nan 8.250 nan 0.000 0.433 78 R N 1.959 122.540 120.500 0.135 0.000 2.316 78 R HA 0.232 4.571 4.340 -0.001 0.000 0.314 78 R C -0.956 175.510 176.300 0.276 0.000 1.069 78 R CA -0.433 55.785 56.100 0.195 0.000 0.959 78 R CB 0.761 31.135 30.300 0.123 0.000 0.987 78 R HN 0.454 nan 8.270 nan 0.000 0.446 79 V N 5.970 126.120 119.914 0.393 0.000 2.567 79 V HA 0.126 4.246 4.120 -0.001 0.000 0.289 79 V C 0.131 176.463 176.094 0.396 0.000 1.049 79 V CA -0.545 61.948 62.300 0.322 0.000 0.969 79 V CB 1.199 33.152 31.823 0.218 0.000 0.995 79 V HN 0.640 nan 8.190 nan 0.000 0.471 80 F N 5.600 125.670 119.950 0.199 0.000 2.677 80 F HA 0.083 4.610 4.527 -0.001 0.000 0.358 80 F C 0.979 176.841 175.800 0.103 0.000 1.266 80 F CA -0.972 57.135 58.000 0.179 0.000 1.262 80 F CB -0.446 38.680 39.000 0.210 0.000 1.684 80 F HN 0.798 nan 8.300 nan 0.000 0.671 81 W N 3.528 124.780 121.300 -0.080 0.000 2.338 81 W HA -0.289 4.370 4.660 -0.001 0.000 0.304 81 W C 1.621 177.869 176.519 -0.451 0.000 1.212 81 W CA 1.558 58.715 57.345 -0.313 0.000 1.264 81 W CB -0.002 29.293 29.460 -0.275 0.000 1.142 81 W HN 0.390 nan 8.180 nan 0.000 0.512 82 K N 0.856 120.953 120.400 -0.505 0.000 2.063 82 K HA -0.103 4.216 4.320 -0.001 0.000 0.208 82 K C 2.300 178.328 176.600 -0.953 0.000 1.048 82 K CA 2.360 58.268 56.287 -0.631 0.000 0.928 82 K CB -1.194 31.205 32.500 -0.169 0.000 0.713 82 K HN 0.145 nan 8.250 nan 0.000 0.442 83 G N -0.394 107.387 108.800 -1.698 0.000 2.403 83 G HA2 -0.144 3.815 3.960 -0.001 0.000 0.216 83 G HA3 -0.144 3.815 3.960 -0.001 0.000 0.216 83 G C 1.507 176.048 174.900 -0.597 0.000 1.154 83 G CA 0.809 45.184 45.100 -1.209 0.000 0.784 83 G HN 0.187 nan 8.290 nan 0.000 0.538 84 V N 0.852 120.264 119.914 -0.837 0.000 2.255 84 V HA -0.165 3.954 4.120 -0.001 0.000 0.247 84 V C 2.667 178.289 176.094 -0.787 0.000 1.051 84 V CA 1.779 63.497 62.300 -0.970 0.000 1.018 84 V CB -0.564 30.602 31.823 -1.096 0.000 0.641 84 V HN 0.365 nan 8.190 nan 0.000 0.445 85 L N 0.123 120.702 121.223 -1.073 0.000 2.017 85 L HA -0.139 4.200 4.340 -0.001 0.000 0.208 85 L C 2.347 178.892 176.870 -0.543 0.000 1.073 85 L CA 2.138 56.397 54.840 -0.970 0.000 0.745 85 L CB -0.786 40.532 42.059 -1.236 0.000 0.894 85 L HN 0.299 nan 8.230 nan 0.000 0.432 86 E N -0.242 119.679 120.200 -0.466 0.000 2.106 86 E HA -0.245 4.105 4.350 -0.001 0.000 0.192 86 E C 2.193 178.675 176.600 -0.196 0.000 0.984 86 E CA 1.406 57.638 56.400 -0.279 0.000 0.806 86 E CB -0.138 29.403 29.700 -0.265 0.000 0.750 86 E HN 0.661 nan 8.360 nan 0.000 0.458 87 E N -0.550 119.523 120.200 -0.211 0.000 2.152 87 E HA -0.161 4.188 4.350 -0.001 0.000 0.192 87 E C 1.913 178.476 176.600 -0.061 0.000 0.983 87 E CA 0.602 56.908 56.400 -0.157 0.000 0.818 87 E CB -0.034 29.638 29.700 -0.046 0.000 0.758 87 E HN 0.214 nan 8.360 nan 0.000 0.467 88 L N 0.879 122.080 121.223 -0.038 0.000 2.027 88 L HA -0.103 4.236 4.340 -0.001 0.000 0.206 88 L C 2.138 179.059 176.870 0.085 0.000 1.074 88 L CA 1.480 56.359 54.840 0.066 0.000 0.745 88 L CB -0.479 41.506 42.059 -0.122 0.000 0.898 88 L HN 0.207 nan 8.230 nan 0.000 0.433 89 L N -2.008 119.207 121.223 -0.013 0.000 2.042 89 L HA -0.265 4.074 4.340 -0.001 0.000 0.210 89 L C 2.396 179.339 176.870 0.122 0.000 1.076 89 L CA 1.706 56.580 54.840 0.057 0.000 0.749 89 L CB -0.879 41.195 42.059 0.026 0.000 0.893 89 L HN 0.475 nan 8.230 nan 0.000 0.432 90 W N 0.625 121.843 121.300 -0.137 0.000 2.335 90 W HA -0.250 4.409 4.660 -0.001 0.000 0.311 90 W C 2.330 178.765 176.519 -0.139 0.000 1.213 90 W CA 1.464 58.698 57.345 -0.185 0.000 1.274 90 W CB -0.447 28.797 29.460 -0.360 0.000 1.148 90 W HN -0.011 nan 8.180 nan 0.000 0.498 91 F N 0.155 120.105 119.950 0.001 0.000 2.171 91 F HA -0.180 4.346 4.527 -0.001 0.000 0.300 91 F C 2.287 178.048 175.800 -0.066 0.000 1.090 91 F CA 1.505 59.356 58.000 -0.248 0.000 1.293 91 F CB -1.270 37.454 39.000 -0.460 0.000 1.013 91 F HN -0.150 nan 8.300 nan 0.000 0.486 92 I N -0.212 120.526 120.570 0.280 0.000 2.315 92 I HA -0.288 3.881 4.170 -0.001 0.000 0.248 92 I C 2.103 178.309 176.117 0.149 0.000 1.117 92 I CA 1.221 62.698 61.300 0.294 0.000 1.404 92 I CB -0.450 37.708 38.000 0.265 0.000 1.071 92 I HN 0.034 nan 8.210 nan 0.000 0.419 93 K N 0.846 121.289 120.400 0.073 0.000 2.360 93 K HA -0.094 4.226 4.320 -0.001 0.000 0.201 93 K C 1.340 177.935 176.600 -0.008 0.000 1.046 93 K CA 0.885 57.189 56.287 0.027 0.000 0.940 93 K CB -0.320 32.183 32.500 0.004 0.000 0.748 93 K HN 0.533 nan 8.250 nan 0.000 0.465 94 G N 1.437 110.204 108.800 -0.054 0.000 2.160 94 G HA2 -0.298 3.661 3.960 -0.001 0.000 0.251 94 G HA3 -0.298 3.661 3.960 -0.001 0.000 0.251 94 G C 0.086 174.947 174.900 -0.065 0.000 1.008 94 G CA 0.458 45.535 45.100 -0.038 0.000 0.724 94 G HN 0.355 nan 8.290 nan 0.000 0.514 95 S N -0.376 115.098 115.700 -0.377 0.000 2.576 95 S HA 0.559 5.029 4.470 -0.001 0.000 0.276 95 S C 1.501 175.880 174.600 -0.369 0.000 1.339 95 S CA 1.064 59.045 58.200 -0.364 0.000 1.039 95 S CB 0.817 63.725 63.200 -0.487 0.000 0.902 95 S HN 1.171 nan 8.310 nan 0.000 0.516 96 T N 1.044 115.613 114.554 0.025 0.000 3.182 96 T HA 0.292 4.641 4.350 -0.001 0.000 0.277 96 T C 0.015 174.876 174.700 0.269 0.000 1.013 96 T CA -0.474 61.711 62.100 0.141 0.000 0.900 96 T CB -0.796 68.204 68.868 0.219 0.000 1.098 96 T HN 0.568 nan 8.240 nan 0.000 0.543 97 N N 0.989 119.892 118.700 0.338 0.000 2.469 97 N HA 0.561 5.300 4.740 -0.001 0.000 0.239 97 N C 1.481 177.239 175.510 0.413 0.000 1.053 97 N CA -0.098 53.149 53.050 0.328 0.000 0.937 97 N CB 0.618 39.263 38.487 0.264 0.000 1.163 97 N HN 0.285 nan 8.380 nan 0.000 0.509 98 A N 3.688 126.661 122.820 0.255 0.000 1.948 98 A HA -0.217 4.103 4.320 -0.001 0.000 0.220 98 A C 1.919 179.458 177.584 -0.074 0.000 1.177 98 A CA 1.490 53.567 52.037 0.067 0.000 0.636 98 A CB -0.206 18.809 19.000 0.025 0.000 0.815 98 A HN 0.702 nan 8.150 nan 0.000 0.449 99 K N -0.569 119.836 120.400 0.008 0.000 2.288 99 K HA -0.063 4.257 4.320 -0.001 0.000 0.201 99 K C 1.651 178.237 176.600 -0.024 0.000 1.048 99 K CA 1.047 57.321 56.287 -0.021 0.000 0.956 99 K CB -0.069 32.439 32.500 0.014 0.000 0.746 99 K HN 0.598 nan 8.250 nan 0.000 0.461 100 E N 0.342 120.577 120.200 0.058 0.000 2.463 100 E HA -0.104 4.245 4.350 -0.001 0.000 0.201 100 E C 0.055 176.596 176.600 -0.098 0.000 1.045 100 E CA 0.324 56.785 56.400 0.101 0.000 0.872 100 E CB 0.189 30.098 29.700 0.350 0.000 0.797 100 E HN 0.058 nan 8.360 nan 0.000 0.538 130 D N 1.416 121.867 120.400 0.084 0.000 2.374 130 D HA 0.226 4.865 4.640 -0.001 0.000 0.240 130 D C 1.446 177.778 176.300 0.054 0.000 1.229 130 D CA -0.345 53.722 54.000 0.112 0.000 0.895 130 D CB 0.867 41.746 40.800 0.132 0.000 1.046 130 D HN 0.208 nan 8.370 nan 0.000 0.498 131 L N 3.206 124.454 121.223 0.043 0.000 2.492 131 L HA 0.203 4.542 4.340 -0.001 0.000 0.223 131 L C 1.656 178.405 176.870 -0.202 0.000 1.132 131 L CA 0.270 55.092 54.840 -0.030 0.000 0.850 131 L CB -0.652 41.436 42.059 0.048 0.000 0.966 131 L HN 0.587 nan 8.230 nan 0.000 0.454 132 G N 0.423 108.975 108.800 -0.413 0.000 2.806 132 G HA2 -0.235 3.724 3.960 -0.001 0.000 0.236 132 G HA3 -0.235 3.724 3.960 -0.001 0.000 0.236 132 G C -2.387 172.005 174.900 -0.847 0.000 1.387 132 G CA -1.075 43.351 45.100 -1.123 0.000 0.884 132 G HN 0.077 nan 8.290 nan 0.000 0.560 133 P HA 0.231 nan 4.420 nan 0.000 0.262 133 P C 0.183 177.377 177.300 -0.177 0.000 1.151 133 P CA 0.847 63.710 63.100 -0.395 0.000 0.757 133 P CB 0.692 32.232 31.700 -0.267 0.000 0.754 134 V N 4.178 124.066 119.914 -0.044 0.000 3.203 134 V HA 0.228 4.347 4.120 -0.001 0.000 0.305 134 V C 0.182 176.233 176.094 -0.071 0.000 1.361 134 V CA -0.580 61.665 62.300 -0.091 0.000 1.066 134 V CB 1.253 33.112 31.823 0.061 0.000 1.085 134 V HN 0.432 nan 8.190 nan 0.000 0.456 135 Y N 1.372 121.657 120.300 -0.025 0.000 2.538 135 Y HA -0.074 4.476 4.550 -0.001 0.000 0.287 135 Y C 2.050 177.568 175.900 -0.637 0.000 1.157 135 Y CA 1.536 59.290 58.100 -0.576 0.000 1.338 135 Y CB -0.482 37.143 38.460 -1.392 0.000 0.970 135 Y HN 0.724 nan 8.280 nan 0.000 0.564 136 G N -1.123 107.691 108.800 0.024 0.000 2.486 136 G HA2 -0.189 3.770 3.960 -0.001 0.000 0.210 136 G HA3 -0.189 3.770 3.960 -0.001 0.000 0.210 136 G C 1.350 176.296 174.900 0.078 0.000 1.168 136 G CA 0.154 45.265 45.100 0.018 0.000 0.820 136 G HN 0.417 nan 8.290 nan 0.000 0.544 137 F N 1.719 121.660 119.950 -0.014 0.000 2.234 137 F HA -0.029 4.497 4.527 -0.001 0.000 0.299 137 F C 2.895 178.770 175.800 0.125 0.000 1.087 137 F CA 1.657 59.693 58.000 0.060 0.000 1.340 137 F CB 0.166 39.184 39.000 0.029 0.000 1.031 137 F HN 0.199 nan 8.300 nan 0.000 0.500 138 Q N -1.451 118.488 119.800 0.232 0.000 2.187 138 Q HA -0.163 4.176 4.340 -0.001 0.000 0.199 138 Q C 1.794 177.978 176.000 0.307 0.000 0.957 138 Q CA 1.369 57.326 55.803 0.257 0.000 0.857 138 Q CB -0.548 28.373 28.738 0.304 0.000 0.929 138 Q HN 0.411 nan 8.270 nan 0.000 0.453 139 W N 1.045 122.370 121.300 0.042 0.000 2.402 139 W HA -0.014 4.645 4.660 -0.001 0.000 0.286 139 W C 1.753 178.238 176.519 -0.058 0.000 1.221 139 W CA 0.726 58.080 57.345 0.016 0.000 1.257 139 W CB 0.158 29.633 29.460 0.025 0.000 1.120 139 W HN 0.086 nan 8.180 nan 0.000 0.551 140 R N -2.066 118.446 120.500 0.020 0.000 2.287 140 R HA 0.109 4.449 4.340 -0.001 0.000 0.197 140 R C 0.142 176.090 176.300 -0.587 0.000 0.900 140 R CA 0.680 56.581 56.100 -0.332 0.000 1.052 140 R CB -0.394 29.581 30.300 -0.541 0.000 1.117 140 R HN 0.193 nan 8.270 nan 0.000 0.568 141 H N -0.239 118.666 119.070 -0.275 0.000 2.779 141 H HA 0.159 4.714 4.556 -0.001 0.000 0.230 141 H C -0.764 174.368 175.328 -0.328 0.000 1.365 141 H CA -1.121 54.623 56.048 -0.506 0.000 1.086 141 H CB -0.232 28.793 29.762 -1.228 0.000 2.038 141 H HN -0.090 nan 8.280 nan 0.000 0.558 142 F N 2.402 122.286 119.950 -0.110 0.000 2.518 142 F HA 0.350 4.876 4.527 -0.001 0.000 0.375 142 F C 1.290 177.088 175.800 -0.005 0.000 1.097 142 F CA 1.089 59.078 58.000 -0.019 0.000 1.108 142 F CB -0.239 38.800 39.000 0.065 0.000 1.078 142 F HN 0.592 nan 8.300 nan 0.000 0.564 143 G N 3.710 112.537 108.800 0.045 0.000 2.213 143 G HA2 -0.106 3.853 3.960 -0.001 0.000 0.236 143 G HA3 -0.106 3.853 3.960 -0.001 0.000 0.236 143 G C 0.365 175.283 174.900 0.029 0.000 0.991 143 G CA -0.039 44.989 45.100 -0.119 0.000 0.629 143 G HN 1.340 nan 8.290 nan 0.000 0.517 144 A N 0.432 123.324 122.820 0.121 0.000 2.477 144 A HA 0.536 4.855 4.320 -0.001 0.000 0.246 144 A C 0.509 178.286 177.584 0.321 0.000 1.078 144 A CA 0.550 52.704 52.037 0.196 0.000 0.770 144 A CB 0.248 19.362 19.000 0.189 0.000 1.011 144 A HN 0.523 nan 8.150 nan 0.000 0.494 145 E N 1.095 121.435 120.200 0.233 0.000 2.299 145 E HA 0.088 4.438 4.350 -0.001 0.000 0.272 145 E C -1.186 175.593 176.600 0.299 0.000 1.043 145 E CA 0.102 56.628 56.400 0.210 0.000 0.895 145 E CB 0.259 30.034 29.700 0.124 0.000 1.011 145 E HN 0.587 nan 8.360 nan 0.000 0.432 146 Y N 4.927 125.273 120.300 0.077 0.000 2.404 146 Y HA 0.128 4.677 4.550 -0.001 0.000 0.344 146 Y C 0.767 176.703 175.900 0.060 0.000 0.995 146 Y CA -0.099 57.989 58.100 -0.021 0.000 1.201 146 Y CB 0.514 38.686 38.460 -0.479 0.000 1.151 146 Y HN 0.568 nan 8.280 nan 0.000 0.517 147 R N 2.515 122.976 120.500 -0.065 0.000 1.991 147 R HA 0.089 4.429 4.340 -0.001 0.000 0.205 147 R C -0.290 175.931 176.300 -0.131 0.000 1.356 147 R CA 0.875 56.931 56.100 -0.073 0.000 1.066 147 R CB -0.059 30.166 30.300 -0.125 0.000 0.854 147 R HN 0.767 nan 8.270 nan 0.000 0.487 148 D N -0.449 119.793 120.400 -0.262 0.000 2.559 148 D HA 0.042 4.681 4.640 -0.001 0.000 0.250 148 D C 0.751 176.946 176.300 -0.175 0.000 1.135 148 D CA -0.523 53.394 54.000 -0.138 0.000 0.955 148 D CB 1.226 42.022 40.800 -0.006 0.000 1.442 148 D HN 0.183 nan 8.370 nan 0.000 0.471 149 M N -0.659 118.982 119.600 0.068 0.000 2.446 149 M HA -0.027 4.453 4.480 -0.001 0.000 0.263 149 M C 0.665 177.039 176.300 0.123 0.000 1.066 149 M CA 1.276 56.675 55.300 0.165 0.000 1.087 149 M CB -0.282 32.449 32.600 0.217 0.000 1.406 149 M HN 0.184 nan 8.290 nan 0.000 0.459 150 E N 1.092 121.316 120.200 0.040 0.000 2.400 150 E HA 0.169 4.518 4.350 -0.001 0.000 0.195 150 E C 0.467 177.028 176.600 -0.066 0.000 1.012 150 E CA 0.158 56.565 56.400 0.011 0.000 0.875 150 E CB 0.073 29.773 29.700 0.000 0.000 0.859 150 E HN 0.504 nan 8.360 nan 0.000 0.498 151 S N 1.765 117.357 115.700 -0.180 0.000 2.572 151 S HA -0.004 4.465 4.470 -0.001 0.000 0.267 151 S C 0.244 174.547 174.600 -0.495 0.000 1.361 151 S CA -0.155 57.795 58.200 -0.417 0.000 1.009 151 S CB 0.502 63.269 63.200 -0.722 0.000 0.888 151 S HN 0.048 nan 8.310 nan 0.000 0.553 152 D N 0.168 120.277 120.400 -0.485 0.000 2.428 152 D HA 0.258 4.898 4.640 -0.001 0.000 0.221 152 D C -0.546 175.500 176.300 -0.424 0.000 1.123 152 D CA -0.244 53.561 54.000 -0.324 0.000 0.869 152 D CB 0.086 40.781 40.800 -0.175 0.000 1.032 152 D HN 0.508 nan 8.370 nan 0.000 0.506 153 Y N 0.903 121.096 120.300 -0.180 0.000 2.457 153 Y HA 0.141 4.690 4.550 -0.001 0.000 0.263 153 Y C 1.288 177.040 175.900 -0.247 0.000 1.164 153 Y CA -0.410 57.476 58.100 -0.357 0.000 1.274 153 Y CB 0.256 38.200 38.460 -0.860 0.000 1.097 153 Y HN 0.173 nan 8.280 nan 0.000 0.523 154 S N 0.809 116.538 115.700 0.047 0.000 2.810 154 S HA 0.105 4.574 4.470 -0.001 0.000 0.329 154 S C 1.478 176.131 174.600 0.087 0.000 1.231 154 S CA 1.067 59.334 58.200 0.111 0.000 1.042 154 S CB -0.098 63.140 63.200 0.064 0.000 0.756 154 S HN 0.858 nan 8.310 nan 0.000 0.504 155 G N 2.687 111.557 108.800 0.117 0.000 2.196 155 G HA2 -0.287 3.672 3.960 -0.001 0.000 0.268 155 G HA3 -0.287 3.672 3.960 -0.001 0.000 0.268 155 G C -0.121 174.828 174.900 0.081 0.000 0.975 155 G CA 0.379 45.528 45.100 0.082 0.000 0.648 155 G HN 0.702 nan 8.290 nan 0.000 0.538 156 Q N -0.072 119.793 119.800 0.108 0.000 2.290 156 Q HA 0.533 4.872 4.340 -0.001 0.000 0.259 156 Q C 0.771 176.842 176.000 0.118 0.000 0.941 156 Q CA 0.199 56.060 55.803 0.097 0.000 0.912 156 Q CB 1.601 30.400 28.738 0.103 0.000 1.244 156 Q HN 1.508 nan 8.270 nan 0.000 0.441 157 G N 0.447 109.288 108.800 0.067 0.000 2.828 157 G HA2 -0.225 3.734 3.960 -0.001 0.000 0.463 157 G HA3 -0.225 3.734 3.960 -0.001 0.000 0.463 157 G C -0.677 174.246 174.900 0.038 0.000 1.394 157 G CA -0.875 44.243 45.100 0.029 0.000 0.862 157 G HN 0.495 nan 8.290 nan 0.000 0.540 158 V N 1.191 121.119 119.914 0.024 0.000 2.488 158 V HA 0.318 4.438 4.120 -0.001 0.000 0.277 158 V C 0.517 176.686 176.094 0.126 0.000 1.046 158 V CA 0.297 62.648 62.300 0.085 0.000 0.986 158 V CB 1.592 33.487 31.823 0.120 0.000 0.989 158 V HN 0.731 nan 8.190 nan 0.000 0.475 159 D N 4.338 124.781 120.400 0.073 0.000 2.483 159 D HA 0.134 4.774 4.640 -0.001 0.000 0.220 159 D C 1.224 177.557 176.300 0.054 0.000 1.173 159 D CA 0.130 54.148 54.000 0.030 0.000 0.964 159 D CB 0.866 41.664 40.800 -0.004 0.000 1.046 159 D HN 0.598 nan 8.370 nan 0.000 0.517 160 Q N 1.423 121.282 119.800 0.097 0.000 2.135 160 Q HA -0.190 4.149 4.340 -0.001 0.000 0.204 160 Q C 1.699 177.679 176.000 -0.034 0.000 0.981 160 Q CA 0.997 56.842 55.803 0.071 0.000 0.856 160 Q CB 0.204 28.983 28.738 0.069 0.000 0.902 160 Q HN 0.443 nan 8.270 nan 0.000 0.425 161 L N 0.638 121.814 121.223 -0.079 0.000 2.023 161 L HA -0.180 4.160 4.340 -0.001 0.000 0.205 161 L C 2.345 179.157 176.870 -0.098 0.000 1.073 161 L CA 1.887 56.636 54.840 -0.152 0.000 0.745 161 L CB -0.646 41.325 42.059 -0.145 0.000 0.900 161 L HN 0.066 nan 8.230 nan 0.000 0.435 162 Q N 0.161 119.932 119.800 -0.048 0.000 2.096 162 Q HA -0.272 4.068 4.340 -0.001 0.000 0.204 162 Q C 2.489 178.470 176.000 -0.032 0.000 0.982 162 Q CA 2.154 57.937 55.803 -0.032 0.000 0.850 162 Q CB -0.372 28.359 28.738 -0.011 0.000 0.901 162 Q HN 0.525 nan 8.270 nan 0.000 0.422 163 R N -1.059 119.431 120.500 -0.016 0.000 2.091 163 R HA -0.122 4.218 4.340 -0.001 0.000 0.238 163 R C 2.040 178.327 176.300 -0.023 0.000 1.136 163 R CA 1.554 57.652 56.100 -0.003 0.000 0.959 163 R CB -0.346 29.972 30.300 0.030 0.000 0.856 163 R HN 0.226 nan 8.270 nan 0.000 0.437 164 V N 0.867 120.748 119.914 -0.054 0.000 2.295 164 V HA -0.253 3.866 4.120 -0.001 0.000 0.246 164 V C 2.253 178.267 176.094 -0.134 0.000 1.049 164 V CA 1.999 64.244 62.300 -0.092 0.000 1.024 164 V CB -0.301 31.410 31.823 -0.186 0.000 0.648 164 V HN 0.344 nan 8.190 nan 0.000 0.447 165 I N -0.070 120.416 120.570 -0.140 0.000 2.252 165 I HA -0.213 3.957 4.170 -0.001 0.000 0.245 165 I C 2.183 178.258 176.117 -0.071 0.000 1.102 165 I CA 1.538 62.766 61.300 -0.121 0.000 1.385 165 I CB -0.423 37.525 38.000 -0.088 0.000 1.064 165 I HN 0.306 nan 8.210 nan 0.000 0.414 166 D N 0.176 120.547 120.400 -0.048 0.000 2.144 166 D HA -0.118 4.522 4.640 -0.001 0.000 0.200 166 D C 2.254 178.538 176.300 -0.026 0.000 0.978 166 D CA 1.379 55.362 54.000 -0.029 0.000 0.833 166 D CB -0.282 40.508 40.800 -0.016 0.000 0.961 166 D HN 0.253 nan 8.370 nan 0.000 0.470 167 T N 0.964 115.503 114.554 -0.025 0.000 2.777 167 T HA -0.033 4.317 4.350 -0.001 0.000 0.266 167 T C 2.227 176.912 174.700 -0.025 0.000 1.040 167 T CA 0.358 62.448 62.100 -0.016 0.000 1.141 167 T CB -0.146 68.721 68.868 -0.001 0.000 0.868 167 T HN 0.135 nan 8.240 nan 0.000 0.444 168 I N 1.819 122.364 120.570 -0.042 0.000 2.145 168 I HA -0.281 3.888 4.170 -0.001 0.000 0.244 168 I C 2.545 178.638 176.117 -0.041 0.000 1.075 168 I CA 1.521 62.793 61.300 -0.047 0.000 1.332 168 I CB -0.334 37.619 38.000 -0.078 0.000 1.033 168 I HN 0.363 nan 8.210 nan 0.000 0.410 169 K N 0.065 120.442 120.400 -0.039 0.000 2.365 169 K HA -0.008 4.311 4.320 -0.001 0.000 0.197 169 K C 1.659 178.243 176.600 -0.026 0.000 1.042 169 K CA 1.560 57.828 56.287 -0.032 0.000 0.987 169 K CB -0.388 32.094 32.500 -0.031 0.000 0.779 169 K HN 0.445 nan 8.250 nan 0.000 0.484 170 T N -2.098 112.442 114.554 -0.023 0.000 3.034 170 T HA 0.032 4.381 4.350 -0.001 0.000 0.248 170 T C 0.697 175.386 174.700 -0.018 0.000 1.040 170 T CA -0.033 62.056 62.100 -0.018 0.000 1.107 170 T CB -0.071 68.790 68.868 -0.012 0.000 0.932 170 T HN 0.279 nan 8.240 nan 0.000 0.474 171 N N 1.468 120.156 118.700 -0.020 0.000 2.751 171 N HA 0.226 4.965 4.740 -0.001 0.000 0.238 171 N C -2.530 172.961 175.510 -0.032 0.000 1.351 171 N CA -1.483 51.554 53.050 -0.023 0.000 0.751 171 N CB 1.853 40.331 38.487 -0.014 0.000 1.342 171 N HN -0.046 nan 8.380 nan 0.000 0.540 172 P HA -0.063 nan 4.420 nan 0.000 0.225 172 P C 0.205 177.448 177.300 -0.095 0.000 1.148 172 P CA 0.977 64.040 63.100 -0.063 0.000 0.779 172 P CB 0.376 32.035 31.700 -0.068 0.000 0.780 173 D N -0.659 119.692 120.400 -0.082 0.000 2.347 173 D HA -0.049 4.590 4.640 -0.001 0.000 0.215 173 D C 0.672 176.933 176.300 -0.065 0.000 0.976 173 D CA 0.540 54.481 54.000 -0.098 0.000 0.884 173 D CB -0.563 40.196 40.800 -0.069 0.000 0.915 173 D HN 0.200 nan 8.370 nan 0.000 0.526 174 D N 0.825 121.204 120.400 -0.034 0.000 2.533 174 D HA -0.048 4.591 4.640 -0.001 0.000 0.236 174 D C 0.740 177.052 176.300 0.020 0.000 1.137 174 D CA 0.200 54.199 54.000 -0.002 0.000 0.867 174 D CB 0.706 41.511 40.800 0.009 0.000 1.170 174 D HN -0.005 nan 8.370 nan 0.000 0.474 175 R N 2.327 122.846 120.500 0.033 0.000 2.334 175 R HA 0.120 4.459 4.340 -0.001 0.000 0.220 175 R C 0.902 177.237 176.300 0.058 0.000 0.917 175 R CA 0.178 56.313 56.100 0.057 0.000 1.073 175 R CB 0.513 30.842 30.300 0.048 0.000 1.056 175 R HN 0.228 nan 8.270 nan 0.000 0.506 176 R N 0.294 120.826 120.500 0.055 0.000 2.577 176 R HA 0.259 4.599 4.340 -0.001 0.000 0.344 176 R C -0.338 176.007 176.300 0.074 0.000 1.037 176 R CA -0.124 56.010 56.100 0.056 0.000 1.102 176 R CB 0.621 30.949 30.300 0.047 0.000 1.313 176 R HN 0.079 nan 8.270 nan 0.000 0.561 177 I N 2.179 122.809 120.570 0.100 0.000 2.270 177 I HA 0.183 4.352 4.170 -0.001 0.000 0.300 177 I C -0.292 175.941 176.117 0.193 0.000 1.186 177 I CA 0.388 61.774 61.300 0.143 0.000 1.431 177 I CB -0.037 38.072 38.000 0.180 0.000 1.485 177 I HN -0.002 nan 8.210 nan 0.000 0.650 178 I N 5.725 126.376 120.570 0.135 0.000 2.569 178 I HA 0.465 4.634 4.170 -0.001 0.000 0.290 178 I C -0.325 175.839 176.117 0.077 0.000 1.088 178 I CA -0.372 60.982 61.300 0.090 0.000 1.047 178 I CB 2.240 40.265 38.000 0.043 0.000 1.237 178 I HN 0.519 nan 8.210 nan 0.000 0.421 182 W N 1.855 123.269 121.300 0.190 0.000 2.666 182 W HA 0.355 5.014 4.660 -0.001 0.000 0.334 182 W C -0.046 176.448 176.519 -0.041 0.000 1.051 182 W CA -0.756 56.658 57.345 0.116 0.000 1.224 182 W CB 2.015 31.499 29.460 0.041 0.000 1.405 182 W HN 0.863 nan 8.180 nan 0.000 0.513 183 N N 3.434 122.279 118.700 0.243 0.000 2.452 183 N HA 0.054 4.793 4.740 -0.001 0.000 0.266 183 N C -1.606 173.910 175.510 0.011 0.000 1.209 183 N CA -1.060 52.017 53.050 0.045 0.000 0.929 183 N CB 1.476 40.042 38.487 0.130 0.000 1.063 183 N HN -0.003 nan 8.380 nan 0.000 0.472 184 P HA -0.177 nan 4.420 nan 0.000 0.217 184 P C 1.033 178.315 177.300 -0.029 0.000 1.148 184 P CA 1.428 64.474 63.100 -0.090 0.000 0.828 184 P CB 0.110 31.733 31.700 -0.129 0.000 0.783 185 R N -0.650 119.849 120.500 -0.001 0.000 2.235 185 R HA -0.049 4.290 4.340 -0.001 0.000 0.213 185 R C 0.977 177.302 176.300 0.041 0.000 1.059 185 R CA 1.324 57.433 56.100 0.014 0.000 0.997 185 R CB -0.867 29.447 30.300 0.023 0.000 0.884 185 R HN 0.105 nan 8.270 nan 0.000 0.462 186 D N 1.308 121.756 120.400 0.081 0.000 2.277 186 D HA -0.016 4.623 4.640 -0.001 0.000 0.208 186 D C 2.017 178.368 176.300 0.085 0.000 0.962 186 D CA 0.617 54.685 54.000 0.113 0.000 0.865 186 D CB 0.068 40.989 40.800 0.202 0.000 0.939 186 D HN 0.267 nan 8.370 nan 0.000 0.510 187 L N 1.159 122.408 121.223 0.043 0.000 2.046 187 L HA -0.096 4.243 4.340 -0.001 0.000 0.208 187 L C -0.348 176.514 176.870 -0.014 0.000 1.077 187 L CA 1.145 55.977 54.840 -0.012 0.000 0.747 187 L CB -1.674 40.344 42.059 -0.067 0.000 0.896 187 L HN 0.087 nan 8.230 nan 0.000 0.432 188 P HA -0.029 nan 4.420 nan 0.000 0.245 188 P C 1.817 179.122 177.300 0.009 0.000 1.206 188 P CA 0.667 63.762 63.100 -0.009 0.000 0.781 188 P CB 0.258 31.947 31.700 -0.018 0.000 0.994 189 L N -0.972 120.266 121.223 0.025 0.000 2.141 189 L HA 0.054 4.393 4.340 -0.001 0.000 0.209 189 L C 1.569 178.460 176.870 0.036 0.000 1.094 189 L CA 1.053 55.913 54.840 0.033 0.000 0.763 189 L CB -0.161 41.927 42.059 0.048 0.000 0.908 189 L HN 0.097 nan 8.230 nan 0.000 0.437 190 M N -3.083 116.542 119.600 0.042 0.000 2.682 190 M HA 0.550 5.029 4.480 -0.001 0.000 0.272 190 M C -1.263 175.063 176.300 0.044 0.000 1.232 190 M CA -0.907 54.420 55.300 0.044 0.000 0.849 190 M CB 1.669 34.304 32.600 0.058 0.000 1.695 190 M HN -0.252 nan 8.290 nan 0.000 0.481 191 A N 2.015 124.859 122.820 0.041 0.000 2.477 191 A HA 0.571 4.890 4.320 -0.001 0.000 0.246 191 A C 0.484 178.107 177.584 0.064 0.000 1.078 191 A CA -0.396 51.666 52.037 0.041 0.000 0.770 191 A CB -0.361 18.660 19.000 0.035 0.000 1.011 191 A HN 1.232 nan 8.150 nan 0.000 0.494 192 L N 1.352 122.616 121.223 0.068 0.000 3.826 192 L HA -0.129 4.210 4.340 -0.001 0.000 0.566 192 L C -1.962 175.010 176.870 0.170 0.000 1.217 192 L CA -0.361 54.547 54.840 0.114 0.000 0.823 192 L CB -1.784 40.341 42.059 0.109 0.000 1.381 192 L HN 0.625 nan 8.230 nan 0.000 0.825 193 P HA 0.357 nan 4.420 nan 0.000 0.274 193 P C -2.145 175.422 177.300 0.444 0.000 1.231 193 P CA -1.076 62.183 63.100 0.266 0.000 0.790 193 P CB 0.292 32.143 31.700 0.252 0.000 0.951 197 A N 1.462 124.258 122.820 -0.041 0.000 2.486 197 A HA 0.604 4.924 4.320 -0.001 0.000 0.300 197 A C -1.797 175.740 177.584 -0.078 0.000 1.048 197 A CA -0.486 51.526 52.037 -0.041 0.000 0.696 197 A CB 1.476 20.523 19.000 0.078 0.000 1.278 197 A HN 0.338 nan 8.150 nan 0.000 0.405 198 L N 2.201 123.394 121.223 -0.051 0.000 2.362 198 L HA 0.741 5.080 4.340 -0.001 0.000 0.275 198 L C -1.236 175.573 176.870 -0.101 0.000 0.998 198 L CA -0.584 54.206 54.840 -0.084 0.000 0.820 198 L CB 1.448 43.448 42.059 -0.099 0.000 1.270 198 L HN 0.832 nan 8.230 nan 0.000 0.415 199 C N 5.214 124.447 119.300 -0.112 0.000 2.301 199 C HA 0.465 4.925 4.460 -0.001 0.000 0.323 199 C C -0.265 174.584 174.990 -0.234 0.000 1.265 199 C CA -0.290 58.602 59.018 -0.210 0.000 1.503 199 C CB 1.127 28.819 27.740 -0.079 0.000 2.195 199 C HN 0.934 nan 8.230 nan 0.000 0.477 200 Q N 4.615 124.228 119.800 -0.311 0.000 2.316 200 Q HA 0.599 4.938 4.340 -0.001 0.000 0.264 200 Q C -1.521 174.280 176.000 -0.332 0.000 0.987 200 Q CA -0.370 55.319 55.803 -0.189 0.000 0.852 200 Q CB 1.058 29.743 28.738 -0.089 0.000 1.287 200 Q HN 0.742 nan 8.270 nan 0.000 0.448 201 F N 2.437 122.425 119.950 0.064 0.000 2.450 201 F HA 0.549 5.075 4.527 -0.001 0.000 0.328 201 F C -0.648 175.249 175.800 0.162 0.000 1.068 201 F CA -0.558 57.502 58.000 0.100 0.000 1.007 201 F CB 1.322 40.360 39.000 0.064 0.000 1.251 201 F HN 0.534 nan 8.300 nan 0.000 0.492 202 Y N 0.473 120.893 120.300 0.201 0.000 2.480 202 Y HA 0.644 5.193 4.550 -0.001 0.000 0.329 202 Y C -2.113 173.843 175.900 0.094 0.000 1.127 202 Y CA -0.985 57.175 58.100 0.099 0.000 1.037 202 Y CB 1.481 39.967 38.460 0.044 0.000 1.320 202 Y HN 0.344 nan 8.280 nan 0.000 0.446 203 V N 6.881 126.619 119.914 -0.293 0.000 2.531 203 V HA 0.782 4.902 4.120 -0.001 0.000 0.301 203 V C -1.206 174.629 176.094 -0.431 0.000 1.034 203 V CA -0.790 61.383 62.300 -0.211 0.000 0.865 203 V CB 1.423 33.179 31.823 -0.112 0.000 0.995 203 V HN 0.653 nan 8.190 nan 0.000 0.424 204 V N 4.325 124.115 119.914 -0.207 0.000 3.048 204 V HA 0.501 4.620 4.120 -0.001 0.000 0.303 204 V C 0.094 176.173 176.094 -0.025 0.000 1.214 204 V CA -0.554 61.663 62.300 -0.138 0.000 0.984 204 V CB 2.178 33.935 31.823 -0.110 0.000 1.054 204 V HN 1.037 nan 8.190 nan 0.000 0.430 205 N N 3.532 122.217 118.700 -0.025 0.000 2.727 205 N HA -0.193 4.546 4.740 -0.001 0.000 0.249 205 N C 0.452 175.960 175.510 -0.003 0.000 1.048 205 N CA 0.627 53.674 53.050 -0.005 0.000 0.714 205 N CB -0.733 37.763 38.487 0.015 0.000 0.959 205 N HN 0.928 nan 8.380 nan 0.000 0.544 206 S N -1.981 113.710 115.700 -0.015 0.000 3.380 206 S HA -0.234 4.235 4.470 -0.001 0.000 0.300 206 S C -0.181 174.419 174.600 -0.000 0.000 1.255 206 S CA 1.457 59.650 58.200 -0.012 0.000 0.963 206 S CB -0.690 62.503 63.200 -0.012 0.000 1.106 206 S HN 0.630 nan 8.310 nan 0.000 0.629 207 E N -0.185 120.025 120.200 0.016 0.000 2.199 207 E HA 0.587 4.936 4.350 -0.001 0.000 0.269 207 E C -0.663 175.981 176.600 0.073 0.000 0.899 207 E CA -0.881 55.542 56.400 0.039 0.000 0.772 207 E CB 1.696 31.431 29.700 0.057 0.000 1.155 207 E HN 0.159 nan 8.360 nan 0.000 0.408 208 L N 2.073 123.344 121.223 0.081 0.000 2.265 208 L HA 0.364 4.703 4.340 -0.001 0.000 0.289 208 L C -0.822 176.171 176.870 0.205 0.000 1.033 208 L CA 0.114 55.042 54.840 0.147 0.000 0.814 208 L CB 1.283 43.411 42.059 0.116 0.000 1.203 208 L HN 0.356 nan 8.230 nan 0.000 0.423 209 S N 3.388 119.255 115.700 0.279 0.000 2.681 209 S HA 0.683 5.152 4.470 -0.001 0.000 0.299 209 S C -1.152 173.576 174.600 0.213 0.000 1.113 209 S CA -0.600 57.731 58.200 0.220 0.000 1.013 209 S CB 1.591 64.871 63.200 0.134 0.000 1.076 209 S HN 0.824 nan 8.310 nan 0.000 0.534 210 C N 1.999 121.351 119.300 0.088 0.000 2.608 210 C HA 0.640 5.100 4.460 -0.001 0.000 0.325 210 C C -1.033 173.851 174.990 -0.177 0.000 1.147 210 C CA -0.382 58.553 59.018 -0.138 0.000 1.359 210 C CB 0.726 28.448 27.740 -0.030 0.000 1.912 210 C HN 0.958 nan 8.230 nan 0.000 0.466 211 Q N 3.880 123.501 119.800 -0.299 0.000 2.322 211 Q HA 0.693 5.033 4.340 -0.001 0.000 0.265 211 Q C -1.559 174.266 176.000 -0.291 0.000 0.985 211 Q CA -0.636 54.974 55.803 -0.323 0.000 0.849 211 Q CB 1.687 30.278 28.738 -0.245 0.000 1.274 211 Q HN 0.809 nan 8.270 nan 0.000 0.449 212 L N 4.932 125.972 121.223 -0.305 0.000 2.313 212 L HA 0.450 4.789 4.340 -0.001 0.000 0.283 212 L C -1.956 174.848 176.870 -0.109 0.000 1.013 212 L CA -0.481 54.198 54.840 -0.268 0.000 0.816 212 L CB 1.212 43.050 42.059 -0.369 0.000 1.236 212 L HN 0.678 nan 8.230 nan 0.000 0.419 213 Y N 4.322 124.507 120.300 -0.191 0.000 2.328 213 Y HA 0.563 5.113 4.550 -0.001 0.000 0.337 213 Y C -0.675 175.138 175.900 -0.146 0.000 0.966 213 Y CA -0.294 57.721 58.100 -0.143 0.000 1.136 213 Y CB 1.080 39.446 38.460 -0.156 0.000 1.170 213 Y HN 0.678 nan 8.280 nan 0.000 0.470 214 Q N 5.618 125.109 119.800 -0.515 0.000 2.312 214 Q HA 0.311 4.650 4.340 -0.001 0.000 0.263 214 Q C 0.747 176.399 176.000 -0.580 0.000 0.995 214 Q CA -0.923 54.633 55.803 -0.411 0.000 0.853 214 Q CB 1.968 30.592 28.738 -0.190 0.000 1.300 214 Q HN 0.891 nan 8.270 nan 0.000 0.448 215 R N 0.076 120.352 120.500 -0.373 0.000 2.237 215 R HA -0.006 4.334 4.340 -0.001 0.000 0.219 215 R C 0.177 176.449 176.300 -0.047 0.000 1.080 215 R CA 0.986 57.019 56.100 -0.112 0.000 0.995 215 R CB 0.177 30.486 30.300 0.016 0.000 0.875 215 R HN 0.445 nan 8.270 nan 0.000 0.462 216 S N -1.327 114.324 115.700 -0.081 0.000 2.550 216 S HA 0.679 5.149 4.470 -0.001 0.000 0.270 216 S C -0.673 173.993 174.600 0.109 0.000 1.145 216 S CA -0.469 57.804 58.200 0.120 0.000 0.852 216 S CB 2.146 65.526 63.200 0.301 0.000 1.119 216 S HN 0.273 nan 8.310 nan 0.000 0.465 217 G N 0.599 109.419 108.800 0.034 0.000 2.739 217 G HA2 0.497 4.457 3.960 -0.001 0.000 0.291 217 G HA3 0.497 4.457 3.960 -0.001 0.000 0.291 217 G C -1.756 172.896 174.900 -0.414 0.000 1.478 217 G CA -0.573 44.492 45.100 -0.059 0.000 1.062 217 G HN 0.721 nan 8.290 nan 0.000 0.532 218 D N 3.329 123.608 120.400 -0.202 0.000 2.352 218 D HA 0.132 4.772 4.640 -0.001 0.000 0.245 218 D C 1.484 177.799 176.300 0.025 0.000 1.224 218 D CA -0.536 53.359 54.000 -0.175 0.000 0.879 218 D CB 0.890 41.857 40.800 0.278 0.000 1.057 218 D HN 0.113 nan 8.370 nan 0.000 0.491 219 M N 2.809 122.403 119.600 -0.010 0.000 2.254 219 M HA 0.037 4.517 4.480 -0.001 0.000 0.265 219 M C 1.902 178.373 176.300 0.285 0.000 1.066 219 M CA 0.784 56.169 55.300 0.142 0.000 1.123 219 M CB -0.843 31.784 32.600 0.044 0.000 1.388 219 M HN 0.518 nan 8.290 nan 0.000 0.425 220 G N -0.267 108.694 108.800 0.268 0.000 2.394 220 G HA2 -0.066 3.893 3.960 -0.001 0.000 0.214 220 G HA3 -0.066 3.893 3.960 -0.001 0.000 0.214 220 G C 1.644 176.625 174.900 0.136 0.000 1.176 220 G CA 0.292 45.525 45.100 0.222 0.000 0.786 220 G HN 0.358 nan 8.290 nan 0.000 0.533 221 L N -0.356 120.957 121.223 0.151 0.000 2.349 221 L HA 0.277 4.616 4.340 -0.001 0.000 0.200 221 L C 2.993 179.950 176.870 0.144 0.000 1.064 221 L CA 0.804 55.706 54.840 0.103 0.000 0.821 221 L CB -0.067 42.044 42.059 0.086 0.000 1.027 221 L HN 0.300 nan 8.230 nan 0.000 0.476 222 G N -0.764 108.138 108.800 0.169 0.000 2.396 222 G HA2 -0.118 3.842 3.960 -0.001 0.000 0.214 222 G HA3 -0.118 3.842 3.960 -0.001 0.000 0.214 222 G C 1.522 176.567 174.900 0.241 0.000 1.166 222 G CA 0.629 45.833 45.100 0.173 0.000 0.793 222 G HN 0.096 nan 8.290 nan 0.000 0.533 223 V N 2.111 122.170 119.914 0.241 0.000 2.255 223 V HA -0.120 3.999 4.120 -0.001 0.000 0.247 223 V C 0.351 176.552 176.094 0.179 0.000 1.051 223 V CA 2.342 64.819 62.300 0.295 0.000 1.018 223 V CB -1.070 30.944 31.823 0.319 0.000 0.641 223 V HN 0.265 nan 8.190 nan 0.000 0.445 224 P HA -0.193 nan 4.420 nan 0.000 0.216 224 P C 1.695 179.009 177.300 0.022 0.000 1.150 224 P CA 1.570 64.616 63.100 -0.090 0.000 0.837 224 P CB -0.119 31.510 31.700 -0.119 0.000 0.786 225 F N 0.404 120.352 119.950 -0.003 0.000 2.146 225 F HA -0.148 4.378 4.527 -0.001 0.000 0.298 225 F C 1.806 177.593 175.800 -0.022 0.000 1.096 225 F CA 1.652 59.656 58.000 0.007 0.000 1.275 225 F CB -0.692 38.333 39.000 0.042 0.000 1.008 225 F HN -0.126 nan 8.300 nan 0.000 0.480 226 N N 0.300 119.155 118.700 0.258 0.000 2.244 226 N HA -0.139 4.601 4.740 -0.001 0.000 0.183 226 N C 1.887 177.341 175.510 -0.095 0.000 1.016 226 N CA 1.211 54.352 53.050 0.151 0.000 0.866 226 N CB -0.100 38.509 38.487 0.204 0.000 0.980 226 N HN 0.286 nan 8.380 nan 0.000 0.430 227 I N 1.256 121.722 120.570 -0.172 0.000 2.127 227 I HA -0.297 3.872 4.170 -0.001 0.000 0.241 227 I C 2.511 178.280 176.117 -0.580 0.000 1.075 227 I CA 1.104 62.167 61.300 -0.394 0.000 1.334 227 I CB -0.367 37.428 38.000 -0.342 0.000 1.040 227 I HN 0.165 nan 8.210 nan 0.000 0.405 228 A N -0.471 122.110 122.820 -0.397 0.000 1.902 228 A HA -0.233 4.086 4.320 -0.001 0.000 0.217 228 A C 2.483 179.942 177.584 -0.208 0.000 1.181 228 A CA 2.214 54.088 52.037 -0.272 0.000 0.623 228 A CB -0.827 18.111 19.000 -0.102 0.000 0.818 228 A HN 0.402 nan 8.150 nan 0.000 0.443 229 S N -1.716 113.787 115.700 -0.329 0.000 2.348 229 S HA -0.167 4.302 4.470 -0.001 0.000 0.221 229 S C 1.914 176.287 174.600 -0.379 0.000 1.033 229 S CA 1.651 59.641 58.200 -0.349 0.000 1.010 229 S CB -0.498 62.536 63.200 -0.277 0.000 0.891 229 S HN 0.615 nan 8.310 nan 0.000 0.442 230 Y N 1.445 121.515 120.300 -0.385 0.000 2.314 230 Y HA 0.170 4.720 4.550 -0.001 0.000 0.293 230 Y C 2.615 178.232 175.900 -0.471 0.000 1.129 230 Y CA 0.666 58.517 58.100 -0.414 0.000 1.201 230 Y CB -0.617 37.543 38.460 -0.500 0.000 0.999 230 Y HN 0.362 nan 8.280 nan 0.000 0.541 231 A N -0.037 122.435 122.820 -0.581 0.000 1.902 231 A HA -0.201 4.118 4.320 -0.001 0.000 0.217 231 A C 2.147 179.823 177.584 0.152 0.000 1.181 231 A CA 1.721 53.560 52.037 -0.330 0.000 0.623 231 A CB -1.044 17.479 19.000 -0.795 0.000 0.818 231 A HN 0.420 nan 8.150 nan 0.000 0.443 232 L N -0.648 120.692 121.223 0.196 0.000 2.017 232 L HA -0.127 4.213 4.340 -0.001 0.000 0.208 232 L C 2.242 179.127 176.870 0.024 0.000 1.073 232 L CA 2.203 57.135 54.840 0.153 0.000 0.745 232 L CB -0.772 41.237 42.059 -0.083 0.000 0.894 232 L HN 0.346 nan 8.230 nan 0.000 0.432 233 L N -0.834 120.365 121.223 -0.040 0.000 2.042 233 L HA -0.202 4.138 4.340 -0.001 0.000 0.210 233 L C 2.299 179.251 176.870 0.136 0.000 1.076 233 L CA 2.512 57.353 54.840 0.001 0.000 0.749 233 L CB -1.106 40.938 42.059 -0.024 0.000 0.893 233 L HN 0.377 nan 8.230 nan 0.000 0.432 234 T N -1.574 113.127 114.554 0.245 0.000 2.737 234 T HA -0.205 4.145 4.350 -0.001 0.000 0.265 234 T C 1.705 176.538 174.700 0.222 0.000 1.038 234 T CA 1.817 64.108 62.100 0.318 0.000 1.144 234 T CB -0.551 68.523 68.868 0.343 0.000 0.866 234 T HN 0.361 nan 8.240 nan 0.000 0.434 235 Y N 1.260 121.641 120.300 0.136 0.000 2.151 235 Y HA -0.187 4.363 4.550 -0.001 0.000 0.284 235 Y C 2.583 178.554 175.900 0.118 0.000 1.166 235 Y CA 1.404 59.589 58.100 0.142 0.000 1.163 235 Y CB -0.420 38.136 38.460 0.162 0.000 0.974 235 Y HN 0.172 nan 8.280 nan 0.000 0.511 236 M N -0.909 118.783 119.600 0.154 0.000 2.099 236 M HA -0.213 4.266 4.480 -0.001 0.000 0.262 236 M C 2.067 178.496 176.300 0.216 0.000 1.067 236 M CA 1.691 56.994 55.300 0.005 0.000 1.124 236 M CB -0.446 31.976 32.600 -0.297 0.000 1.353 236 M HN 0.238 nan 8.290 nan 0.000 0.410 237 I N 0.186 120.816 120.570 0.100 0.000 2.252 237 I HA -0.229 3.940 4.170 -0.001 0.000 0.245 237 I C 2.765 178.914 176.117 0.053 0.000 1.102 237 I CA 1.100 62.414 61.300 0.022 0.000 1.385 237 I CB -0.633 37.239 38.000 -0.214 0.000 1.064 237 I HN 0.251 nan 8.210 nan 0.000 0.414 238 A N 0.206 123.069 122.820 0.071 0.000 1.883 238 A HA -0.304 4.016 4.320 -0.001 0.000 0.217 238 A C 2.359 180.003 177.584 0.099 0.000 1.186 238 A CA 1.877 53.945 52.037 0.050 0.000 0.624 238 A CB -1.134 17.867 19.000 0.002 0.000 0.822 238 A HN 0.509 nan 8.150 nan 0.000 0.444 239 H N 0.749 119.880 119.070 0.102 0.000 2.319 239 H HA -0.143 4.412 4.556 -0.001 0.000 0.299 239 H C 1.990 177.391 175.328 0.122 0.000 1.092 239 H CA 2.143 58.281 56.048 0.151 0.000 1.302 239 H CB -0.205 29.736 29.762 0.299 0.000 1.373 239 H HN 0.618 nan 8.280 nan 0.000 0.497 240 I N 0.084 120.811 120.570 0.263 0.000 2.830 240 I HA -0.058 4.112 4.170 -0.001 0.000 0.263 240 I C 1.629 177.755 176.117 0.016 0.000 1.230 240 I CA 1.493 62.868 61.300 0.126 0.000 1.480 240 I CB -0.295 37.804 38.000 0.166 0.000 1.095 240 I HN 0.141 nan 8.210 nan 0.000 0.455 241 T N -2.454 112.103 114.554 0.004 0.000 3.069 241 T HA 0.420 4.769 4.350 -0.001 0.000 0.252 241 T C 1.471 176.146 174.700 -0.041 0.000 1.053 241 T CA 0.249 62.333 62.100 -0.026 0.000 0.964 241 T CB 0.177 69.024 68.868 -0.035 0.000 1.005 241 T HN 0.642 nan 8.240 nan 0.000 0.532 242 G N 1.474 110.237 108.800 -0.062 0.000 2.198 242 G HA2 -0.211 3.748 3.960 -0.001 0.000 0.260 242 G HA3 -0.211 3.748 3.960 -0.001 0.000 0.260 242 G C -0.137 174.733 174.900 -0.050 0.000 1.025 242 G CA 0.432 45.487 45.100 -0.076 0.000 0.769 242 G HN 0.638 nan 8.290 nan 0.000 0.507 243 L N -1.441 119.761 121.223 -0.035 0.000 2.331 243 L HA 0.660 4.999 4.340 -0.001 0.000 0.268 243 L C 0.658 177.512 176.870 -0.027 0.000 1.015 243 L CA -1.158 53.667 54.840 -0.024 0.000 0.807 243 L CB 1.357 43.409 42.059 -0.012 0.000 1.293 243 L HN -0.014 nan 8.230 nan 0.000 0.451 244 K N 1.202 121.586 120.400 -0.027 0.000 2.156 244 K HA 0.382 4.701 4.320 -0.001 0.000 0.271 244 K C -2.449 174.106 176.600 -0.075 0.000 0.995 244 K CA -1.644 54.614 56.287 -0.049 0.000 0.890 244 K CB 1.248 33.733 32.500 -0.026 0.000 1.073 244 K HN 0.187 nan 8.250 nan 0.000 0.454 245 P HA -0.020 nan 4.420 nan 0.000 0.268 245 P C -0.184 177.080 177.300 -0.060 0.000 1.205 245 P CA 0.032 63.017 63.100 -0.191 0.000 0.771 245 P CB 1.125 32.474 31.700 -0.584 0.000 0.858 246 G N 2.039 110.854 108.800 0.026 0.000 2.583 246 G HA2 0.149 4.108 3.960 -0.001 0.000 0.214 246 G HA3 0.149 4.108 3.960 -0.001 0.000 0.214 246 G C -0.573 174.371 174.900 0.073 0.000 2.072 246 G CA 0.067 45.202 45.100 0.058 0.000 0.745 246 G HN 0.403 nan 8.290 nan 0.000 0.762 247 D N -0.462 119.988 120.400 0.083 0.000 2.342 247 D HA 0.482 5.122 4.640 -0.001 0.000 0.243 247 D C -1.629 174.758 176.300 0.146 0.000 1.019 247 D CA -0.342 53.708 54.000 0.082 0.000 0.864 247 D CB 2.702 43.503 40.800 0.002 0.000 1.315 247 D HN 0.057 nan 8.370 nan 0.000 0.468 248 F N 1.781 121.752 119.950 0.035 0.000 2.444 248 F HA 0.514 5.040 4.527 -0.001 0.000 0.342 248 F C -1.120 174.715 175.800 0.058 0.000 1.121 248 F CA -0.777 57.240 58.000 0.029 0.000 0.997 248 F CB 0.639 39.650 39.000 0.019 0.000 1.130 248 F HN 0.132 nan 8.300 nan 0.000 0.454 249 I N 6.012 126.075 120.570 -0.844 0.000 2.406 249 I HA 0.292 4.461 4.170 -0.001 0.000 0.290 249 I C -0.822 174.759 176.117 -0.893 0.000 0.999 249 I CA -0.375 60.541 61.300 -0.640 0.000 1.124 249 I CB 1.683 39.462 38.000 -0.368 0.000 1.289 249 I HN 0.608 nan 8.210 nan 0.000 0.441 250 H N 4.621 123.308 119.070 -0.639 0.000 2.539 250 H HA 0.562 5.117 4.556 -0.001 0.000 0.332 250 H C -1.181 173.996 175.328 -0.253 0.000 1.031 250 H CA -0.522 55.264 56.048 -0.437 0.000 1.206 250 H CB 1.134 30.845 29.762 -0.085 0.000 1.446 250 H HN 0.558 nan 8.280 nan 0.000 0.496 251 T N 5.944 120.415 114.554 -0.139 0.000 2.841 251 T HA 0.336 4.685 4.350 -0.001 0.000 0.283 251 T C -0.967 173.443 174.700 -0.484 0.000 1.000 251 T CA -0.708 61.230 62.100 -0.271 0.000 0.977 251 T CB 1.244 70.034 68.868 -0.131 0.000 0.979 251 T HN 0.227 nan 8.240 nan 0.000 0.446 252 L N 1.714 122.632 121.223 -0.509 0.000 2.341 252 L HA 0.714 5.053 4.340 -0.001 0.000 0.267 252 L C 1.136 177.676 176.870 -0.551 0.000 1.009 252 L CA -0.216 54.286 54.840 -0.564 0.000 0.819 252 L CB 1.508 43.336 42.059 -0.385 0.000 1.323 252 L HN 0.812 nan 8.230 nan 0.000 0.425 253 G N 0.119 108.628 108.800 -0.486 0.000 2.535 253 G HA2 -0.067 3.893 3.960 -0.001 0.000 0.210 253 G HA3 -0.067 3.893 3.960 -0.001 0.000 0.210 253 G C -0.250 174.712 174.900 0.103 0.000 1.593 253 G CA 0.108 45.091 45.100 -0.195 0.000 0.948 253 G HN 0.574 nan 8.290 nan 0.000 0.476 254 D N 1.685 122.260 120.400 0.293 0.000 2.402 254 D HA 0.457 5.096 4.640 -0.001 0.000 0.235 254 D C 0.090 176.523 176.300 0.222 0.000 1.226 254 D CA -0.309 53.878 54.000 0.310 0.000 0.918 254 D CB 0.387 41.335 40.800 0.246 0.000 1.043 254 D HN 0.307 nan 8.370 nan 0.000 0.506 255 A N 5.483 128.363 122.820 0.101 0.000 2.302 255 A HA 0.474 4.794 4.320 -0.001 0.000 0.295 255 A C -0.152 177.443 177.584 0.018 0.000 1.235 255 A CA -0.488 51.535 52.037 -0.022 0.000 0.876 255 A CB 0.249 19.214 19.000 -0.058 0.000 1.133 255 A HN 0.736 nan 8.150 nan 0.000 0.533 256 H N 0.590 119.641 119.070 -0.031 0.000 2.895 256 H HA 0.683 5.239 4.556 -0.001 0.000 0.373 256 H C -1.807 173.468 175.328 -0.088 0.000 1.174 256 H CA -1.221 54.767 56.048 -0.099 0.000 1.144 256 H CB 1.332 30.973 29.762 -0.203 0.000 1.793 256 H HN 0.406 nan 8.280 nan 0.000 0.551 257 I N 2.538 123.103 120.570 -0.008 0.000 2.410 257 I HA 0.151 4.320 4.170 -0.001 0.000 0.286 257 I C -0.625 175.445 176.117 -0.079 0.000 1.009 257 I CA -0.792 60.519 61.300 0.018 0.000 1.111 257 I CB 1.162 39.185 38.000 0.038 0.000 1.262 257 I HN 0.452 nan 8.210 nan 0.000 0.443 258 Y N 5.371 125.681 120.300 0.017 0.000 2.610 258 Y HA -0.060 4.489 4.550 -0.001 0.000 0.332 258 Y C 1.209 177.017 175.900 -0.154 0.000 1.201 258 Y CA -0.189 57.811 58.100 -0.167 0.000 1.465 258 Y CB 0.575 38.729 38.460 -0.510 0.000 1.283 258 Y HN 0.502 nan 8.280 nan 0.000 0.563 259 L N 2.722 123.972 121.223 0.046 0.000 2.051 259 L HA -0.325 4.014 4.340 -0.001 0.000 0.214 259 L C 2.039 178.934 176.870 0.043 0.000 1.076 259 L CA 1.721 56.580 54.840 0.032 0.000 0.758 259 L CB -0.911 41.166 42.059 0.029 0.000 0.890 259 L HN 0.765 nan 8.230 nan 0.000 0.433 260 N N -1.722 116.991 118.700 0.022 0.000 2.521 260 N HA -0.157 4.583 4.740 -0.001 0.000 0.188 260 N C 1.345 176.973 175.510 0.196 0.000 1.146 260 N CA 0.867 53.958 53.050 0.068 0.000 0.893 260 N CB -0.670 37.847 38.487 0.050 0.000 0.975 260 N HN 0.579 nan 8.380 nan 0.000 0.451 261 H N -0.415 118.724 119.070 0.115 0.000 2.575 261 H HA 0.327 4.882 4.556 -0.001 0.000 0.267 261 H C 1.601 176.973 175.328 0.073 0.000 0.966 261 H CA -0.392 55.717 56.048 0.103 0.000 1.165 261 H CB 0.594 30.445 29.762 0.147 0.000 1.433 261 H HN 0.075 nan 8.280 nan 0.000 0.544 262 I N 1.014 121.681 120.570 0.162 0.000 2.163 262 I HA -0.262 3.908 4.170 -0.001 0.000 0.243 262 I C 2.547 178.707 176.117 0.072 0.000 1.085 262 I CA 1.422 62.777 61.300 0.091 0.000 1.347 262 I CB 0.071 38.103 38.000 0.053 0.000 1.044 262 I HN 0.218 nan 8.210 nan 0.000 0.408 263 E N 0.768 121.011 120.200 0.070 0.000 2.072 263 E HA -0.109 4.240 4.350 -0.001 0.000 0.190 263 E C -0.560 176.068 176.600 0.046 0.000 0.982 263 E CA 1.187 57.616 56.400 0.048 0.000 0.803 263 E CB -1.132 28.593 29.700 0.041 0.000 0.755 263 E HN 0.266 nan 8.360 nan 0.000 0.453 264 P HA -0.124 nan 4.420 nan 0.000 0.216 264 P C 1.217 178.544 177.300 0.045 0.000 1.150 264 P CA 1.138 64.266 63.100 0.046 0.000 0.837 264 P CB -0.010 31.718 31.700 0.047 0.000 0.786 265 L N -0.854 120.405 121.223 0.061 0.000 2.109 265 L HA -0.098 4.242 4.340 -0.001 0.000 0.207 265 L C 2.377 179.260 176.870 0.021 0.000 1.086 265 L CA 1.398 56.269 54.840 0.050 0.000 0.760 265 L CB -0.645 41.450 42.059 0.060 0.000 0.910 265 L HN -0.093 nan 8.230 nan 0.000 0.437 266 K N 0.236 120.648 120.400 0.019 0.000 2.103 266 K HA -0.179 4.140 4.320 -0.001 0.000 0.207 266 K C 2.022 178.621 176.600 -0.002 0.000 1.048 266 K CA 1.409 57.698 56.287 0.005 0.000 0.930 266 K CB -0.170 32.335 32.500 0.008 0.000 0.716 266 K HN 0.252 nan 8.250 nan 0.000 0.444 267 I N 0.707 121.279 120.570 0.004 0.000 2.233 267 I HA -0.274 3.895 4.170 -0.001 0.000 0.243 267 I C 2.717 178.822 176.117 -0.021 0.000 1.093 267 I CA 1.047 62.343 61.300 -0.006 0.000 1.380 267 I CB -0.189 37.813 38.000 0.003 0.000 1.067 267 I HN 0.226 nan 8.210 nan 0.000 0.413 268 Q N 1.053 120.848 119.800 -0.008 0.000 2.133 268 Q HA -0.243 4.097 4.340 -0.001 0.000 0.208 268 Q C 2.293 178.268 176.000 -0.041 0.000 0.991 268 Q CA 1.739 57.532 55.803 -0.017 0.000 0.867 268 Q CB -0.145 28.620 28.738 0.045 0.000 0.911 268 Q HN 0.517 nan 8.270 nan 0.000 0.417 269 L N 0.205 121.412 121.223 -0.026 0.000 2.265 269 L HA -0.205 4.134 4.340 -0.001 0.000 0.215 269 L C 2.070 178.911 176.870 -0.049 0.000 1.117 269 L CA 1.000 55.819 54.840 -0.035 0.000 0.782 269 L CB -0.239 41.802 42.059 -0.030 0.000 0.914 269 L HN 0.338 nan 8.230 nan 0.000 0.441 270 Q N -0.287 119.480 119.800 -0.055 0.000 2.472 270 Q HA 0.027 4.367 4.340 -0.001 0.000 0.208 270 Q C 0.230 176.174 176.000 -0.092 0.000 0.958 270 Q CA 0.270 56.039 55.803 -0.056 0.000 0.932 270 Q CB 0.183 28.897 28.738 -0.039 0.000 1.007 270 Q HN 0.450 nan 8.270 nan 0.000 0.508 271 R N 1.249 121.651 120.500 -0.163 0.000 2.368 271 R HA 0.217 4.556 4.340 -0.001 0.000 0.302 271 R C -0.432 175.732 176.300 -0.227 0.000 1.002 271 R CA -0.301 55.602 56.100 -0.329 0.000 0.929 271 R CB 1.044 30.939 30.300 -0.675 0.000 1.073 271 R HN 0.072 nan 8.270 nan 0.000 0.464 272 E N 4.349 124.481 120.200 -0.113 0.000 2.229 272 E HA 0.190 4.539 4.350 -0.001 0.000 0.283 272 E C -2.180 174.435 176.600 0.025 0.000 1.030 272 E CA -2.168 54.217 56.400 -0.025 0.000 0.836 272 E CB 0.884 30.596 29.700 0.020 0.000 1.068 272 E HN 0.197 nan 8.360 nan 0.000 0.401 273 P HA 0.021 nan 4.420 nan 0.000 0.266 273 P C -1.033 176.150 177.300 -0.195 0.000 1.195 273 P CA -0.000 62.912 63.100 -0.313 0.000 0.768 273 P CB 0.576 31.724 31.700 -0.919 0.000 0.838 274 R N 3.562 124.014 120.500 -0.080 0.000 2.596 274 R HA 0.502 4.841 4.340 -0.001 0.000 0.267 274 R C -2.196 174.194 176.300 0.149 0.000 1.026 274 R CA -2.280 53.830 56.100 0.017 0.000 1.087 274 R CB -1.058 29.245 30.300 0.005 0.000 1.132 274 R HN 0.303 nan 8.270 nan 0.000 0.531 275 P HA -0.094 nan 4.420 nan 0.000 0.263 275 P C -0.508 176.912 177.300 0.201 0.000 1.175 275 P CA 0.464 63.639 63.100 0.126 0.000 0.761 275 P CB 0.247 31.999 31.700 0.087 0.000 0.794 276 F N 4.631 124.672 119.950 0.151 0.000 2.589 276 F HA 0.095 4.622 4.527 -0.001 0.000 0.352 276 F C -0.990 174.873 175.800 0.104 0.000 1.168 276 F CA -1.443 56.639 58.000 0.136 0.000 1.353 276 F CB -0.976 38.043 39.000 0.032 0.000 1.116 276 F HN 0.326 nan 8.300 nan 0.000 0.608 277 P HA 0.195 nan 4.420 nan 0.000 0.289 277 P C -1.237 176.102 177.300 0.065 0.000 1.299 277 P CA -0.484 62.702 63.100 0.144 0.000 0.766 277 P CB 1.031 32.750 31.700 0.031 0.000 1.226 278 K N -0.685 119.700 120.400 -0.026 0.000 2.267 278 K HA 0.586 4.906 4.320 -0.001 0.000 0.246 278 K C -0.871 175.590 176.600 -0.232 0.000 0.954 278 K CA -0.908 55.350 56.287 -0.047 0.000 0.824 278 K CB 1.290 33.793 32.500 0.004 0.000 1.167 278 K HN 0.243 nan 8.250 nan 0.000 0.431 279 L N 2.093 123.138 121.223 -0.296 0.000 2.356 279 L HA 0.422 4.762 4.340 -0.001 0.000 0.277 279 L C -1.097 175.660 176.870 -0.189 0.000 0.996 279 L CA -0.205 54.330 54.840 -0.509 0.000 0.822 279 L CB 1.290 42.697 42.059 -1.087 0.000 1.256 279 L HN 0.485 nan 8.230 nan 0.000 0.413 280 R N 5.662 126.098 120.500 -0.108 0.000 2.494 280 R HA 0.601 4.941 4.340 -0.001 0.000 0.305 280 R C -1.127 175.171 176.300 -0.004 0.000 0.959 280 R CA -0.809 55.291 56.100 -0.000 0.000 0.864 280 R CB 1.968 32.262 30.300 -0.009 0.000 1.159 280 R HN 0.629 nan 8.270 nan 0.000 0.446 281 I N 4.233 124.805 120.570 0.004 0.000 2.336 281 I HA 0.123 4.292 4.170 -0.001 0.000 0.292 281 I C 1.240 177.289 176.117 -0.114 0.000 0.991 281 I CA -0.277 60.925 61.300 -0.164 0.000 1.227 281 I CB 1.458 39.326 38.000 -0.220 0.000 1.366 281 I HN 0.508 nan 8.210 nan 0.000 0.466 282 L N 5.701 126.820 121.223 -0.173 0.000 2.591 282 L HA 0.259 4.598 4.340 -0.001 0.000 0.228 282 L C 0.888 177.726 176.870 -0.053 0.000 1.133 282 L CA 0.394 55.184 54.840 -0.084 0.000 0.880 282 L CB -0.271 41.741 42.059 -0.078 0.000 1.033 282 L HN 0.567 nan 8.230 nan 0.000 0.450 283 R N 0.286 120.748 120.500 -0.063 0.000 2.739 283 R HA 0.269 4.608 4.340 -0.001 0.000 0.271 283 R C -1.145 175.176 176.300 0.036 0.000 1.010 283 R CA -0.792 55.288 56.100 -0.033 0.000 0.897 283 R CB 1.846 32.099 30.300 -0.079 0.000 1.236 283 R HN -0.285 nan 8.270 nan 0.000 0.466 284 K N 2.688 123.122 120.400 0.057 0.000 2.312 284 K HA 0.263 4.582 4.320 -0.001 0.000 0.287 284 K C -1.220 175.412 176.600 0.053 0.000 1.062 284 K CA -0.140 56.220 56.287 0.122 0.000 0.934 284 K CB 0.900 33.422 32.500 0.037 0.000 1.027 284 K HN 0.332 nan 8.250 nan 0.000 0.478 285 V N 4.240 124.236 119.914 0.137 0.000 2.604 285 V HA 0.203 4.322 4.120 -0.001 0.000 0.305 285 V C 1.073 177.096 176.094 -0.119 0.000 1.043 285 V CA -0.520 61.670 62.300 -0.184 0.000 0.888 285 V CB 1.746 33.119 31.823 -0.750 0.000 0.995 285 V HN 0.864 nan 8.190 nan 0.000 0.429 286 E N 2.368 122.472 120.200 -0.161 0.000 2.175 286 E HA 0.205 4.554 4.350 -0.001 0.000 0.195 286 E C 0.256 176.805 176.600 -0.085 0.000 0.934 286 E CA 0.357 56.701 56.400 -0.093 0.000 0.870 286 E CB 0.528 30.185 29.700 -0.071 0.000 0.838 286 E HN 0.503 nan 8.360 nan 0.000 0.474 287 K N 0.723 121.052 120.400 -0.117 0.000 2.203 287 K HA 0.182 4.502 4.320 -0.001 0.000 0.251 287 K C 0.595 177.159 176.600 -0.059 0.000 0.944 287 K CA -0.355 55.897 56.287 -0.059 0.000 0.829 287 K CB 2.090 34.569 32.500 -0.035 0.000 1.125 287 K HN -0.014 nan 8.250 nan 0.000 0.430 288 I N 1.807 122.415 120.570 0.063 0.000 2.423 288 I HA -0.252 3.918 4.170 -0.001 0.000 0.254 288 I C 1.194 177.443 176.117 0.220 0.000 1.151 288 I CA 1.776 63.210 61.300 0.223 0.000 1.421 288 I CB -0.018 38.091 38.000 0.181 0.000 1.079 288 I HN 0.580 nan 8.210 nan 0.000 0.431 289 D N 0.331 120.795 120.400 0.106 0.000 2.348 289 D HA -0.127 4.512 4.640 -0.001 0.000 0.216 289 D C 1.167 177.512 176.300 0.075 0.000 0.970 289 D CA 0.814 54.874 54.000 0.100 0.000 0.889 289 D CB -0.102 40.737 40.800 0.065 0.000 0.912 289 D HN 0.455 nan 8.370 nan 0.000 0.524 290 D N -0.233 120.162 120.400 -0.007 0.000 2.348 290 D HA -0.013 4.626 4.640 -0.001 0.000 0.211 290 D C 0.478 176.744 176.300 -0.057 0.000 0.998 290 D CA -0.014 53.944 54.000 -0.070 0.000 0.873 290 D CB -0.001 40.700 40.800 -0.165 0.000 0.925 290 D HN 0.095 nan 8.370 nan 0.000 0.524 291 F N 1.660 121.651 119.950 0.068 0.000 2.563 291 F HA 0.125 4.652 4.527 -0.001 0.000 0.363 291 F C 1.195 177.063 175.800 0.113 0.000 1.123 291 F CA 0.385 58.442 58.000 0.095 0.000 1.307 291 F CB 0.551 39.688 39.000 0.229 0.000 1.115 291 F HN -0.466 nan 8.300 nan 0.000 0.592 292 K N 1.215 121.809 120.400 0.324 0.000 2.385 292 K HA 0.609 4.929 4.320 -0.001 0.000 0.248 292 K C 0.525 177.296 176.600 0.285 0.000 0.955 292 K CA -0.638 55.780 56.287 0.218 0.000 0.816 292 K CB 1.916 34.479 32.500 0.105 0.000 1.250 292 K HN 0.546 nan 8.250 nan 0.000 0.434 293 A N 1.408 124.344 122.820 0.193 0.000 1.948 293 A HA -0.215 4.104 4.320 -0.001 0.000 0.220 293 A C 1.493 179.201 177.584 0.208 0.000 1.177 293 A CA 1.843 53.989 52.037 0.181 0.000 0.636 293 A CB -0.472 18.544 19.000 0.028 0.000 0.815 293 A HN 0.809 nan 8.150 nan 0.000 0.449 294 E N 0.697 120.965 120.200 0.113 0.000 2.209 294 E HA -0.145 4.204 4.350 -0.001 0.000 0.196 294 E C 1.135 177.740 176.600 0.008 0.000 0.993 294 E CA 1.232 57.668 56.400 0.059 0.000 0.819 294 E CB -0.299 29.419 29.700 0.029 0.000 0.745 294 E HN 0.600 nan 8.360 nan 0.000 0.477 295 D N -0.853 119.507 120.400 -0.067 0.000 2.371 295 D HA -0.045 4.594 4.640 -0.001 0.000 0.221 295 D C -0.327 175.635 176.300 -0.563 0.000 0.986 295 D CA 0.540 54.333 54.000 -0.345 0.000 0.899 295 D CB 0.027 40.532 40.800 -0.491 0.000 0.902 295 D HN 0.150 nan 8.370 nan 0.000 0.530 296 F N 0.448 120.405 119.950 0.011 0.000 2.482 296 F HA 0.354 4.880 4.527 -0.001 0.000 0.331 296 F C 0.383 176.186 175.800 0.005 0.000 1.115 296 F CA -0.954 57.042 58.000 -0.007 0.000 0.955 296 F CB 1.869 40.876 39.000 0.011 0.000 1.136 296 F HN -0.416 nan 8.300 nan 0.000 0.452 297 Q N 3.916 123.774 119.800 0.096 0.000 2.309 297 Q HA 0.432 4.771 4.340 -0.001 0.000 0.270 297 Q C -1.287 174.625 176.000 -0.147 0.000 1.023 297 Q CA -0.640 55.167 55.803 0.007 0.000 0.758 297 Q CB 1.445 30.177 28.738 -0.011 0.000 1.247 297 Q HN 0.542 nan 8.270 nan 0.000 0.455 298 I N 3.484 123.887 120.570 -0.279 0.000 2.416 298 I HA 0.184 4.353 4.170 -0.001 0.000 0.288 298 I C 0.046 176.020 176.117 -0.239 0.000 1.051 298 I CA 0.402 61.405 61.300 -0.495 0.000 1.375 298 I CB 1.147 38.583 38.000 -0.939 0.000 1.407 298 I HN 0.733 nan 8.210 nan 0.000 0.516 299 E N 3.030 123.120 120.200 -0.184 0.000 2.238 299 E HA 0.490 4.840 4.350 -0.001 0.000 0.267 299 E C 0.426 177.016 176.600 -0.016 0.000 0.887 299 E CA -0.487 55.872 56.400 -0.068 0.000 0.769 299 E CB 1.839 31.511 29.700 -0.047 0.000 1.187 299 E HN 0.802 nan 8.360 nan 0.000 0.416 300 G N 2.124 110.939 108.800 0.025 0.000 2.198 300 G HA2 -0.314 3.646 3.960 -0.001 0.000 0.260 300 G HA3 -0.314 3.646 3.960 -0.001 0.000 0.260 300 G C -0.526 174.448 174.900 0.125 0.000 1.025 300 G CA 0.337 45.472 45.100 0.058 0.000 0.769 300 G HN 0.456 nan 8.290 nan 0.000 0.507 301 Y N 1.329 121.605 120.300 -0.041 0.000 2.436 301 Y HA 0.466 5.015 4.550 -0.001 0.000 0.343 301 Y C 0.522 176.417 175.900 -0.008 0.000 1.008 301 Y CA -1.377 56.708 58.100 -0.026 0.000 1.241 301 Y CB 0.557 38.968 38.460 -0.081 0.000 1.153 301 Y HN 0.212 nan 8.280 nan 0.000 0.521 302 N N 8.818 127.399 118.700 -0.198 0.000 2.757 302 N HA 0.223 4.963 4.740 -0.001 0.000 0.296 302 N C -3.121 172.180 175.510 -0.349 0.000 1.874 302 N CA -1.524 51.381 53.050 -0.242 0.000 0.885 302 N CB 0.942 39.366 38.487 -0.104 0.000 1.242 302 N HN 0.350 nan 8.380 nan 0.000 0.488 303 P HA 0.176 nan 4.420 nan 0.000 0.276 303 P C -0.235 176.926 177.300 -0.231 0.000 1.244 303 P CA -0.015 62.846 63.100 -0.399 0.000 0.801 303 P CB 1.204 32.553 31.700 -0.585 0.000 1.006 304 H N 0.548 119.554 119.070 -0.107 0.000 2.730 304 H HA 0.151 4.706 4.556 -0.001 0.000 0.376 304 H C -1.765 173.534 175.328 -0.048 0.000 1.299 304 H CA -0.719 55.292 56.048 -0.061 0.000 1.447 304 H CB -0.513 29.231 29.762 -0.030 0.000 1.493 304 H HN 0.303 nan 8.280 nan 0.000 0.619 305 P HA -0.023 nan 4.420 nan 0.000 0.271 305 P C -0.206 177.130 177.300 0.059 0.000 1.233 305 P CA -0.014 63.117 63.100 0.052 0.000 0.789 305 P CB 0.248 31.973 31.700 0.042 0.000 0.951 306 T N 1.862 116.442 114.554 0.043 0.000 2.934 306 T HA 0.144 4.493 4.350 -0.001 0.000 0.306 306 T C 0.459 175.180 174.700 0.035 0.000 1.042 306 T CA 0.620 62.747 62.100 0.045 0.000 1.145 306 T CB -0.464 68.419 68.868 0.025 0.000 0.982 306 T HN 0.171 nan 8.240 nan 0.000 0.544 307 I N 3.663 124.254 120.570 0.036 0.000 2.389 307 I HA 0.297 4.466 4.170 -0.001 0.000 0.288 307 I C 0.124 176.243 176.117 0.003 0.000 0.999 307 I CA -1.091 60.221 61.300 0.021 0.000 1.129 307 I CB 1.458 39.474 38.000 0.028 0.000 1.288 307 I HN 0.217 nan 8.210 nan 0.000 0.444 308 K N 7.790 128.185 120.400 -0.009 0.000 2.276 308 K HA 0.489 4.809 4.320 -0.001 0.000 0.285 308 K C -0.526 176.049 176.600 -0.041 0.000 1.062 308 K CA -0.219 56.054 56.287 -0.024 0.000 0.918 308 K CB 1.090 33.579 32.500 -0.018 0.000 1.055 308 K HN 0.525 nan 8.250 nan 0.000 0.477 309 M N 2.954 122.497 119.600 -0.094 0.000 2.336 309 M HA 0.392 4.871 4.480 -0.001 0.000 0.342 309 M C -0.160 176.115 176.300 -0.042 0.000 1.128 309 M CA -0.415 54.769 55.300 -0.194 0.000 1.016 309 M CB 1.316 33.511 32.600 -0.675 0.000 1.665 309 M HN 0.548 nan 8.290 nan 0.000 0.445 310 E N 0.000 120.280 120.200 0.134 0.000 2.725 310 E HA 0.000 4.349 4.350 -0.001 0.000 0.291 310 E CA 0.000 56.501 56.400 0.168 0.000 0.976 310 E CB 0.000 29.745 29.700 0.075 0.000 0.812 310 E HN 0.000 nan 8.360 nan 0.000 0.440