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 1tpv_1_B DATA FIRST_RESID 4 DATA SEQUENCE RKFFVGGNWK MNGDKKSLGE LIHTLNGAKL SADTEVVCGA PSIYLDFARQ DATA SEQUENCE KLDAKIGVAA QNCYKVPKGA FTGEISPAMI KDIGAAWVIL GNPERRHVFG DATA SEQUENCE ESDELIGQKV AHALAEGLGV IACIGEKLDE REAGITEKVV FEQTKAIADN DATA SEQUENCE VKDWSKVVLA YEPVWAIGTG KTATPQQAQE VHEKLRGWLK THVSDAVAQS DATA SEQUENCE TRIIYGGSVT GGNCKELASQ HDVDGFLVGG ASLKPEFVDI INAKH 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 4 R HA 0.000 nan 4.340 nan 0.000 0.208 4 R C 0.000 176.377 176.300 0.129 0.000 0.893 4 R CA 0.000 56.155 56.100 0.091 0.000 0.921 4 R CB 0.000 30.352 30.300 0.086 0.000 0.687 5 K N 3.234 123.719 120.400 0.143 0.000 2.416 5 K HA 0.109 4.428 4.320 -0.001 0.000 0.283 5 K C -0.463 176.281 176.600 0.241 0.000 1.037 5 K CA -0.156 56.241 56.287 0.183 0.000 0.995 5 K CB 0.414 33.016 32.500 0.171 0.000 0.938 5 K HN 0.381 nan 8.250 nan 0.000 0.475 6 F N 5.518 125.524 119.950 0.093 0.000 2.578 6 F HA 0.117 4.644 4.527 -0.001 0.000 0.381 6 F C -0.749 175.125 175.800 0.123 0.000 1.069 6 F CA 0.079 58.129 58.000 0.084 0.000 1.231 6 F CB 0.185 39.217 39.000 0.054 0.000 1.086 6 F HN 0.446 nan 8.300 nan 0.000 0.564 7 F N 7.913 127.578 119.950 -0.476 0.000 2.449 7 F HA 0.546 5.072 4.527 -0.001 0.000 0.342 7 F C -1.370 174.137 175.800 -0.487 0.000 1.127 7 F CA -0.976 56.805 58.000 -0.365 0.000 0.975 7 F CB 1.235 40.082 39.000 -0.254 0.000 1.146 7 F HN 0.322 nan 8.300 nan 0.000 0.444 8 V N 5.513 125.080 119.914 -0.579 0.000 2.531 8 V HA 0.927 5.047 4.120 -0.001 0.000 0.301 8 V C -0.491 175.382 176.094 -0.370 0.000 1.034 8 V CA -0.161 61.959 62.300 -0.300 0.000 0.865 8 V CB 1.147 32.955 31.823 -0.026 0.000 0.995 8 V HN 0.984 nan 8.190 nan 0.000 0.424 9 G N 3.672 112.384 108.800 -0.147 0.000 2.356 9 G HA2 0.652 4.611 3.960 -0.001 0.000 0.322 9 G HA3 0.652 4.611 3.960 -0.001 0.000 0.322 9 G C -0.043 174.903 174.900 0.076 0.000 1.125 9 G CA -0.340 44.700 45.100 -0.100 0.000 0.885 9 G HN 1.438 nan 8.290 nan 0.000 0.467 10 G N 0.575 109.382 108.800 0.012 0.000 2.368 10 G HA2 0.408 4.367 3.960 -0.001 0.000 0.320 10 G HA3 0.408 4.367 3.960 -0.001 0.000 0.320 10 G C -0.622 174.075 174.900 -0.338 0.000 1.158 10 G CA -0.580 44.352 45.100 -0.281 0.000 0.912 10 G HN 0.547 nan 8.290 nan 0.000 0.456 11 N N 2.251 120.827 118.700 -0.207 0.000 2.558 11 N HA 0.149 4.888 4.740 -0.001 0.000 0.242 11 N C 0.539 176.053 175.510 0.007 0.000 0.979 11 N CA -1.133 51.825 53.050 -0.153 0.000 0.931 11 N CB 0.650 39.090 38.487 -0.077 0.000 1.122 11 N HN 0.508 nan 8.380 nan 0.000 0.508 12 W N 3.522 124.771 121.300 -0.084 0.000 2.611 12 W HA 0.089 4.749 4.660 -0.000 0.000 0.251 12 W C 1.178 177.679 176.519 -0.029 0.000 1.265 12 W CA -0.233 57.070 57.345 -0.070 0.000 1.295 12 W CB -0.717 28.720 29.460 -0.038 0.000 1.129 12 W HN 0.574 nan 8.180 nan 0.000 0.630 13 K N -1.280 119.221 120.400 0.168 0.000 1.867 13 K HA -0.334 3.986 4.320 -0.001 0.000 0.140 13 K C 0.453 177.131 176.600 0.131 0.000 1.408 13 K CA 1.713 58.066 56.287 0.111 0.000 0.461 13 K CB -1.474 31.075 32.500 0.080 0.000 0.594 13 K HN 0.040 nan 8.250 nan 0.000 0.888 14 M N 2.303 121.967 119.600 0.106 0.000 2.741 14 M HA 0.206 4.686 4.480 -0.001 0.000 0.283 14 M C -1.441 174.917 176.300 0.097 0.000 1.176 14 M CA -0.179 55.185 55.300 0.107 0.000 1.139 14 M CB 0.048 32.699 32.600 0.085 0.000 1.234 14 M HN 0.316 nan 8.290 nan 0.000 0.497 15 N N 1.850 120.620 118.700 0.117 0.000 2.331 15 N HA 0.767 5.506 4.740 -0.001 0.000 0.280 15 N C -0.759 174.773 175.510 0.037 0.000 1.155 15 N CA 0.037 53.121 53.050 0.057 0.000 0.822 15 N CB 2.325 40.821 38.487 0.016 0.000 1.619 15 N HN 0.745 nan 8.380 nan 0.000 0.476 16 G N 1.132 109.910 108.800 -0.037 0.000 2.619 16 G HA2 0.025 3.985 3.960 -0.001 0.000 0.686 16 G HA3 0.025 3.985 3.960 -0.001 0.000 0.686 16 G C -1.680 173.138 174.900 -0.136 0.000 1.256 16 G CA -0.538 44.472 45.100 -0.149 0.000 0.826 16 G HN 0.842 nan 8.290 nan 0.000 0.619 17 D N -1.201 119.019 120.400 -0.300 0.000 2.636 17 D HA 0.568 5.207 4.640 -0.001 0.000 0.275 17 D C 1.075 177.020 176.300 -0.591 0.000 1.130 17 D CA -0.799 52.998 54.000 -0.340 0.000 1.031 17 D CB 0.743 41.479 40.800 -0.107 0.000 1.451 17 D HN 0.474 nan 8.370 nan 0.000 0.505 18 K N -0.594 119.481 120.400 -0.542 0.000 2.147 18 K HA -0.136 4.184 4.320 -0.001 0.000 0.205 18 K C 1.697 178.143 176.600 -0.257 0.000 1.049 18 K CA 0.959 56.880 56.287 -0.610 0.000 0.936 18 K CB 0.021 32.153 32.500 -0.614 0.000 0.722 18 K HN 0.341 nan 8.250 nan 0.000 0.446 19 K N 0.853 121.150 120.400 -0.173 0.000 2.025 19 K HA -0.123 4.196 4.320 -0.001 0.000 0.207 19 K C 2.199 178.746 176.600 -0.090 0.000 1.049 19 K CA 1.873 58.106 56.287 -0.089 0.000 0.933 19 K CB -0.010 32.443 32.500 -0.077 0.000 0.714 19 K HN 0.146 nan 8.250 nan 0.000 0.438 20 S N 0.572 116.190 115.700 -0.138 0.000 2.395 20 S HA -0.026 4.443 4.470 -0.001 0.000 0.225 20 S C 2.144 176.631 174.600 -0.188 0.000 1.027 20 S CA 0.395 58.506 58.200 -0.148 0.000 0.965 20 S CB -0.381 62.723 63.200 -0.160 0.000 0.812 20 S HN 0.291 nan 8.310 nan 0.000 0.482 21 L N 1.301 122.384 121.223 -0.232 0.000 2.217 21 L HA 0.123 4.462 4.340 -0.001 0.000 0.211 21 L C 2.887 179.733 176.870 -0.040 0.000 1.107 21 L CA 0.939 55.624 54.840 -0.258 0.000 0.783 21 L CB -0.980 40.903 42.059 -0.294 0.000 0.919 21 L HN 0.538 nan 8.230 nan 0.000 0.442 22 G N -0.293 108.577 108.800 0.117 0.000 2.408 22 G HA2 -0.204 3.755 3.960 -0.001 0.000 0.217 22 G HA3 -0.204 3.755 3.960 -0.001 0.000 0.217 22 G C 1.424 176.362 174.900 0.063 0.000 1.150 22 G CA 0.354 45.550 45.100 0.161 0.000 0.776 22 G HN 0.377 nan 8.290 nan 0.000 0.542 23 E N -0.344 119.858 120.200 0.003 0.000 2.047 23 E HA -0.078 4.272 4.350 -0.001 0.000 0.191 23 E C 2.376 178.978 176.600 0.004 0.000 0.987 23 E CA 0.638 57.030 56.400 -0.014 0.000 0.799 23 E CB -0.197 29.468 29.700 -0.057 0.000 0.752 23 E HN 0.298 nan 8.360 nan 0.000 0.449 24 L N 1.338 122.520 121.223 -0.069 0.000 2.043 24 L HA -0.206 4.134 4.340 -0.001 0.000 0.212 24 L C 2.036 178.920 176.870 0.024 0.000 1.075 24 L CA 1.620 56.413 54.840 -0.079 0.000 0.752 24 L CB -0.316 41.568 42.059 -0.291 0.000 0.891 24 L HN 0.141 nan 8.230 nan 0.000 0.432 25 I N -1.455 119.137 120.570 0.036 0.000 2.252 25 I HA -0.305 3.864 4.170 -0.001 0.000 0.245 25 I C 2.545 178.712 176.117 0.083 0.000 1.102 25 I CA 1.312 62.666 61.300 0.090 0.000 1.385 25 I CB -0.565 37.465 38.000 0.049 0.000 1.064 25 I HN 0.442 nan 8.210 nan 0.000 0.414 26 H N 0.738 119.808 119.070 -0.000 0.000 2.387 26 H HA -0.154 4.401 4.556 -0.000 0.000 0.299 26 H C 2.138 177.471 175.328 0.009 0.000 1.090 26 H CA 2.017 58.065 56.048 -0.000 0.000 1.332 26 H CB 0.109 29.868 29.762 -0.005 0.000 1.386 26 H HN 0.230 nan 8.280 nan 0.000 0.516 27 T N 1.511 116.162 114.554 0.162 0.000 2.777 27 T HA -0.069 4.280 4.350 -0.001 0.000 0.266 27 T C 2.431 177.168 174.700 0.060 0.000 1.040 27 T CA 1.012 63.177 62.100 0.108 0.000 1.141 27 T CB -0.155 68.767 68.868 0.091 0.000 0.868 27 T HN 0.234 nan 8.240 nan 0.000 0.444 28 L N 1.052 122.321 121.223 0.075 0.000 2.056 28 L HA -0.079 4.260 4.340 -0.001 0.000 0.207 28 L C 2.439 179.314 176.870 0.008 0.000 1.078 28 L CA 1.050 55.930 54.840 0.067 0.000 0.749 28 L CB -0.660 41.481 42.059 0.137 0.000 0.901 28 L HN 0.216 nan 8.230 nan 0.000 0.433 29 N N 0.502 119.189 118.700 -0.023 0.000 2.244 29 N HA -0.112 4.628 4.740 -0.001 0.000 0.183 29 N C 1.775 177.230 175.510 -0.091 0.000 1.016 29 N CA 1.428 54.437 53.050 -0.069 0.000 0.866 29 N CB -0.398 38.017 38.487 -0.120 0.000 0.980 29 N HN 0.318 nan 8.380 nan 0.000 0.430 30 G N -0.647 108.093 108.800 -0.100 0.000 2.683 30 G HA2 0.272 4.231 3.960 -0.001 0.000 0.213 30 G HA3 0.272 4.231 3.960 -0.001 0.000 0.213 30 G C 0.469 175.347 174.900 -0.036 0.000 1.142 30 G CA 0.399 45.451 45.100 -0.080 0.000 0.793 30 G HN 0.443 nan 8.290 nan 0.000 0.534 31 A N 0.129 122.934 122.820 -0.023 0.000 2.332 31 A HA 0.565 4.884 4.320 -0.001 0.000 0.258 31 A C 0.410 177.975 177.584 -0.032 0.000 1.087 31 A CA -0.419 51.608 52.037 -0.017 0.000 0.802 31 A CB 0.566 19.560 19.000 -0.010 0.000 1.042 31 A HN 0.068 nan 8.150 nan 0.000 0.489 32 K N 2.355 122.736 120.400 -0.032 0.000 2.268 32 K HA 0.414 4.734 4.320 -0.001 0.000 0.276 32 K C -1.414 175.150 176.600 -0.060 0.000 1.080 32 K CA 0.067 56.328 56.287 -0.044 0.000 0.910 32 K CB -0.195 32.283 32.500 -0.037 0.000 1.163 32 K HN 0.622 nan 8.250 nan 0.000 0.465 33 L N 2.365 123.544 121.223 -0.073 0.000 2.317 33 L HA 0.250 4.589 4.340 -0.001 0.000 0.281 33 L C 0.709 177.509 176.870 -0.118 0.000 1.024 33 L CA -0.873 53.911 54.840 -0.094 0.000 0.810 33 L CB 1.643 43.645 42.059 -0.095 0.000 1.240 33 L HN 0.542 nan 8.230 nan 0.000 0.427 34 S N 1.660 117.262 115.700 -0.163 0.000 2.546 34 S HA 0.117 4.586 4.470 -0.001 0.000 0.290 34 S C 1.171 175.678 174.600 -0.155 0.000 1.290 34 S CA 0.044 58.079 58.200 -0.274 0.000 1.069 34 S CB 1.006 63.925 63.200 -0.469 0.000 0.846 34 S HN 0.735 nan 8.310 nan 0.000 0.495 35 A N 4.080 126.820 122.820 -0.134 0.000 2.209 35 A HA 0.037 4.357 4.320 -0.001 0.000 0.212 35 A C 1.430 179.004 177.584 -0.017 0.000 1.158 35 A CA 0.937 52.938 52.037 -0.059 0.000 0.742 35 A CB -0.192 18.782 19.000 -0.042 0.000 0.790 35 A HN 0.893 nan 8.150 nan 0.000 0.472 36 D N -0.213 120.183 120.400 -0.008 0.000 2.339 36 D HA 0.031 4.671 4.640 -0.001 0.000 0.217 36 D C -0.155 176.225 176.300 0.134 0.000 1.050 36 D CA 0.551 54.600 54.000 0.082 0.000 0.856 36 D CB 0.222 41.110 40.800 0.146 0.000 0.922 36 D HN 0.244 nan 8.370 nan 0.000 0.518 37 T N 0.881 115.496 114.554 0.101 0.000 2.795 37 T HA 0.185 4.535 4.350 -0.001 0.000 0.282 37 T C 0.077 174.784 174.700 0.012 0.000 0.980 37 T CA -0.560 61.622 62.100 0.137 0.000 1.012 37 T CB 2.412 71.371 68.868 0.152 0.000 0.936 37 T HN -0.064 nan 8.240 nan 0.000 0.457 38 E N 2.553 122.740 120.200 -0.022 0.000 2.152 38 E HA 0.399 4.749 4.350 -0.001 0.000 0.285 38 E C -0.851 175.501 176.600 -0.414 0.000 1.043 38 E CA -0.458 55.867 56.400 -0.124 0.000 0.839 38 E CB 0.724 30.432 29.700 0.013 0.000 1.069 38 E HN 0.395 nan 8.360 nan 0.000 0.399 39 V N 5.216 124.925 119.914 -0.342 0.000 2.628 39 V HA 0.681 4.801 4.120 -0.001 0.000 0.306 39 V C -1.187 174.685 176.094 -0.369 0.000 1.045 39 V CA -0.518 61.538 62.300 -0.408 0.000 0.905 39 V CB 1.822 33.488 31.823 -0.261 0.000 0.997 39 V HN 0.473 nan 8.190 nan 0.000 0.436 40 V N 6.633 126.295 119.914 -0.421 0.000 2.808 40 V HA 0.656 4.775 4.120 -0.001 0.000 0.308 40 V C -0.755 175.194 176.094 -0.241 0.000 1.099 40 V CA -0.385 61.718 62.300 -0.328 0.000 0.920 40 V CB 1.695 33.182 31.823 -0.561 0.000 1.014 40 V HN 1.117 nan 8.190 nan 0.000 0.425 41 C N 4.769 123.914 119.300 -0.259 0.000 2.329 41 C HA 0.807 5.266 4.460 -0.001 0.000 0.329 41 C C 0.908 175.530 174.990 -0.613 0.000 1.275 41 C CA -0.168 58.537 59.018 -0.522 0.000 1.726 41 C CB 0.644 28.014 27.740 -0.617 0.000 2.291 41 C HN 1.190 nan 8.230 nan 0.000 0.514 42 G N 2.309 110.685 108.800 -0.707 0.000 2.607 42 G HA2 0.558 4.517 3.960 -0.001 0.000 0.332 42 G HA3 0.558 4.517 3.960 -0.001 0.000 0.332 42 G C 0.027 174.643 174.900 -0.473 0.000 1.046 42 G CA 0.038 44.879 45.100 -0.432 0.000 1.099 42 G HN 1.121 nan 8.290 nan 0.000 0.451 43 A N 4.451 127.081 122.820 -0.318 0.000 2.302 43 A HA 0.812 5.131 4.320 -0.001 0.000 0.285 43 A C -2.188 175.495 177.584 0.166 0.000 1.105 43 A CA -1.417 50.645 52.037 0.041 0.000 0.816 43 A CB 0.646 19.748 19.000 0.170 0.000 1.067 43 A HN 0.468 nan 8.150 nan 0.000 0.489 44 P HA -0.006 nan 4.420 nan 0.000 0.265 44 P C 1.013 178.385 177.300 0.119 0.000 1.187 44 P CA 0.683 63.903 63.100 0.201 0.000 0.766 44 P CB 0.606 32.473 31.700 0.279 0.000 0.820 45 S N 3.104 118.825 115.700 0.033 0.000 2.400 45 S HA -0.196 4.273 4.470 -0.001 0.000 0.232 45 S C 1.676 176.257 174.600 -0.032 0.000 1.025 45 S CA 1.238 59.443 58.200 0.008 0.000 0.993 45 S CB -1.243 61.948 63.200 -0.015 0.000 0.808 45 S HN 0.462 nan 8.310 nan 0.000 0.478 46 I N -1.075 119.407 120.570 -0.146 0.000 2.567 46 I HA -0.092 4.078 4.170 -0.001 0.000 0.257 46 I C 1.299 177.236 176.117 -0.301 0.000 1.184 46 I CA 1.242 62.359 61.300 -0.305 0.000 1.451 46 I CB -0.644 36.990 38.000 -0.609 0.000 1.089 46 I HN 0.253 nan 8.210 nan 0.000 0.441 47 Y N 0.430 120.797 120.300 0.110 0.000 2.555 47 Y HA 0.311 4.860 4.550 -0.002 0.000 0.259 47 Y C 1.910 177.955 175.900 0.240 0.000 1.179 47 Y CA -0.417 57.799 58.100 0.193 0.000 1.230 47 Y CB -0.354 38.246 38.460 0.234 0.000 1.146 47 Y HN 0.018 nan 8.280 nan 0.000 0.526 48 L N -0.309 121.062 121.223 0.246 0.000 2.017 48 L HA -0.206 4.133 4.340 -0.001 0.000 0.208 48 L C 2.260 179.236 176.870 0.177 0.000 1.073 48 L CA 1.782 56.732 54.840 0.183 0.000 0.745 48 L CB -0.222 41.899 42.059 0.104 0.000 0.894 48 L HN 0.155 nan 8.230 nan 0.000 0.432 49 D N -0.055 120.448 120.400 0.171 0.000 2.097 49 D HA -0.267 4.373 4.640 -0.001 0.000 0.195 49 D C 2.029 178.454 176.300 0.208 0.000 0.989 49 D CA 1.247 55.339 54.000 0.154 0.000 0.827 49 D CB -0.100 40.778 40.800 0.130 0.000 0.966 49 D HN 0.201 nan 8.370 nan 0.000 0.456 50 F N 1.133 121.165 119.950 0.136 0.000 2.095 50 F HA -0.154 4.373 4.527 -0.000 0.000 0.298 50 F C 2.127 178.012 175.800 0.141 0.000 1.104 50 F CA 2.052 60.138 58.000 0.144 0.000 1.232 50 F CB -0.646 38.474 39.000 0.201 0.000 0.987 50 F HN 0.017 nan 8.300 nan 0.000 0.475 51 A N 0.307 123.241 122.820 0.189 0.000 1.877 51 A HA -0.193 4.127 4.320 -0.001 0.000 0.216 51 A C 2.215 179.807 177.584 0.013 0.000 1.186 51 A CA 1.787 53.876 52.037 0.086 0.000 0.620 51 A CB -0.795 18.356 19.000 0.251 0.000 0.822 51 A HN 0.394 nan 8.150 nan 0.000 0.443 52 R N 0.114 120.642 120.500 0.046 0.000 2.081 52 R HA -0.125 4.215 4.340 -0.001 0.000 0.235 52 R C 2.197 178.494 176.300 -0.005 0.000 1.131 52 R CA 2.155 58.270 56.100 0.026 0.000 0.960 52 R CB -0.758 29.567 30.300 0.043 0.000 0.856 52 R HN 0.695 nan 8.270 nan 0.000 0.436 53 Q N -0.375 119.415 119.800 -0.017 0.000 2.124 53 Q HA -0.123 4.217 4.340 -0.001 0.000 0.202 53 Q C 1.574 177.519 176.000 -0.091 0.000 0.977 53 Q CA 1.518 57.297 55.803 -0.040 0.000 0.850 53 Q CB 0.052 28.778 28.738 -0.021 0.000 0.901 53 Q HN 0.137 nan 8.270 nan 0.000 0.429 54 K N 0.032 120.324 120.400 -0.181 0.000 2.242 54 K HA 0.124 4.444 4.320 -0.001 0.000 0.200 54 K C 0.665 177.205 176.600 -0.101 0.000 1.050 54 K CA 0.223 56.394 56.287 -0.193 0.000 0.981 54 K CB 0.135 32.406 32.500 -0.382 0.000 0.795 54 K HN 0.178 nan 8.250 nan 0.000 0.477 55 L N 2.806 123.993 121.223 -0.061 0.000 2.426 55 L HA 0.013 4.353 4.340 -0.001 0.000 0.271 55 L C 0.180 177.041 176.870 -0.016 0.000 1.169 55 L CA -0.254 54.578 54.840 -0.013 0.000 0.836 55 L CB 0.336 42.409 42.059 0.024 0.000 1.112 55 L HN 0.032 nan 8.230 nan 0.000 0.465 56 D N 1.706 122.097 120.400 -0.016 0.000 2.449 56 D HA 0.007 4.647 4.640 -0.001 0.000 0.236 56 D C 0.788 177.085 176.300 -0.005 0.000 1.149 56 D CA 0.312 54.301 54.000 -0.017 0.000 0.878 56 D CB 1.232 42.018 40.800 -0.023 0.000 1.198 56 D HN 0.648 nan 8.370 nan 0.000 0.446 57 A N 2.953 125.771 122.820 -0.003 0.000 2.070 57 A HA -0.222 4.097 4.320 -0.001 0.000 0.220 57 A C 1.829 179.421 177.584 0.013 0.000 1.159 57 A CA 1.573 53.614 52.037 0.007 0.000 0.656 57 A CB -0.457 18.546 19.000 0.006 0.000 0.800 57 A HN 0.687 nan 8.150 nan 0.000 0.453 58 K N -0.389 120.013 120.400 0.005 0.000 2.283 58 K HA 0.048 4.368 4.320 -0.001 0.000 0.202 58 K C 0.236 176.838 176.600 0.004 0.000 1.048 58 K CA 0.656 56.947 56.287 0.006 0.000 0.948 58 K CB -0.351 32.144 32.500 -0.008 0.000 0.742 58 K HN 0.444 nan 8.250 nan 0.000 0.458 59 I N 2.549 123.119 120.570 0.001 0.000 2.342 59 I HA 0.160 4.330 4.170 -0.001 0.000 0.291 59 I C 0.634 176.761 176.117 0.016 0.000 1.010 59 I CA -0.754 60.541 61.300 -0.008 0.000 1.308 59 I CB 1.409 39.410 38.000 0.002 0.000 1.400 59 I HN 0.160 nan 8.210 nan 0.000 0.488 60 G N 5.301 114.111 108.800 0.016 0.000 2.507 60 G HA2 0.490 4.450 3.960 -0.001 0.000 0.271 60 G HA3 0.490 4.450 3.960 -0.001 0.000 0.271 60 G C -0.582 174.345 174.900 0.045 0.000 1.189 60 G CA -0.296 44.863 45.100 0.098 0.000 0.859 60 G HN 0.375 nan 8.290 nan 0.000 0.542 61 V N 0.515 120.494 119.914 0.108 0.000 2.495 61 V HA 0.715 4.834 4.120 -0.001 0.000 0.298 61 V C 0.361 176.531 176.094 0.126 0.000 1.031 61 V CA -0.646 61.680 62.300 0.043 0.000 0.871 61 V CB 1.295 33.138 31.823 0.034 0.000 0.988 61 V HN 1.105 nan 8.190 nan 0.000 0.432 62 A N 3.511 126.349 122.820 0.030 0.000 2.350 62 A HA 0.940 5.260 4.320 -0.001 0.000 0.324 62 A C 0.001 177.594 177.584 0.016 0.000 1.118 62 A CA -0.360 51.727 52.037 0.083 0.000 0.783 62 A CB 1.489 20.511 19.000 0.037 0.000 1.236 62 A HN 1.277 nan 8.150 nan 0.000 0.457 63 A N 0.899 123.748 122.820 0.049 0.000 2.316 63 A HA 0.493 4.813 4.320 -0.001 0.000 0.284 63 A C 0.611 178.202 177.584 0.012 0.000 1.115 63 A CA -0.341 51.710 52.037 0.025 0.000 0.812 63 A CB 0.282 19.300 19.000 0.030 0.000 1.064 63 A HN 0.898 nan 8.150 nan 0.000 0.489 64 Q N -0.159 119.641 119.800 -0.001 0.000 2.432 64 Q HA 0.028 4.367 4.340 -0.001 0.000 0.205 64 Q C -0.205 175.788 176.000 -0.011 0.000 0.945 64 Q CA 0.596 56.394 55.803 -0.009 0.000 0.924 64 Q CB 0.142 28.876 28.738 -0.006 0.000 1.016 64 Q HN 0.711 nan 8.270 nan 0.000 0.503 65 N N -1.048 117.648 118.700 -0.007 0.000 3.265 65 N HA 0.241 4.981 4.740 -0.001 0.000 0.235 65 N C -1.870 173.644 175.510 0.007 0.000 1.343 65 N CA -0.598 52.446 53.050 -0.010 0.000 0.904 65 N CB 1.284 39.750 38.487 -0.036 0.000 1.492 65 N HN 0.137 nan 8.380 nan 0.000 0.504 66 C N -0.653 118.659 119.300 0.019 0.000 3.332 66 C HA 0.765 5.225 4.460 -0.001 0.000 0.329 66 C C -1.036 174.007 174.990 0.087 0.000 1.434 66 C CA -0.916 58.132 59.018 0.049 0.000 1.314 66 C CB 0.476 28.238 27.740 0.037 0.000 1.664 66 C HN 0.691 nan 8.230 nan 0.000 0.457 67 Y N 1.328 121.600 120.300 -0.045 0.000 2.654 67 Y HA 0.589 5.139 4.550 -0.001 0.000 0.328 67 Y C 1.438 177.296 175.900 -0.069 0.000 1.174 67 Y CA -0.688 57.349 58.100 -0.106 0.000 1.293 67 Y CB 1.279 39.633 38.460 -0.177 0.000 1.464 67 Y HN 0.851 nan 8.280 nan 0.000 0.559 68 K N 0.961 120.799 120.400 -0.937 0.000 2.410 68 K HA 0.391 4.711 4.320 -0.001 0.000 0.200 68 K C -1.103 175.032 176.600 -0.774 0.000 1.023 68 K CA 0.252 56.154 56.287 -0.641 0.000 1.149 68 K CB -0.337 31.734 32.500 -0.715 0.000 0.859 68 K HN 0.267 nan 8.250 nan 0.000 0.514 69 V N -3.618 115.949 119.914 -0.578 0.000 3.114 69 V HA 0.348 4.468 4.120 -0.001 0.000 0.308 69 V C -2.536 173.502 176.094 -0.093 0.000 1.168 69 V CA -2.166 59.828 62.300 -0.509 0.000 1.015 69 V CB 1.932 33.650 31.823 -0.176 0.000 1.050 69 V HN -0.240 nan 8.190 nan 0.000 0.433 70 P HA 0.008 nan 4.420 nan 0.000 0.218 70 P C -0.069 177.307 177.300 0.128 0.000 1.149 70 P CA 1.437 64.631 63.100 0.157 0.000 0.817 70 P CB 0.068 31.848 31.700 0.132 0.000 0.785 71 K N -3.476 117.003 120.400 0.132 0.000 2.658 71 K HA 0.610 4.930 4.320 -0.001 0.000 0.293 71 K C -0.848 175.873 176.600 0.202 0.000 1.026 71 K CA -0.660 55.712 56.287 0.142 0.000 0.871 71 K CB 1.132 33.684 32.500 0.087 0.000 1.524 71 K HN 0.065 nan 8.250 nan 0.000 0.400 72 G N -0.484 108.411 108.800 0.159 0.000 2.357 72 G HA2 0.352 4.311 3.960 -0.001 0.000 0.289 72 G HA3 0.352 4.311 3.960 -0.001 0.000 0.289 72 G C -1.478 173.347 174.900 -0.125 0.000 1.302 72 G CA -0.445 44.700 45.100 0.075 0.000 0.936 72 G HN 0.912 nan 8.290 nan 0.000 0.513 73 A N -0.077 122.443 122.820 -0.499 0.000 3.037 73 A HA 0.668 4.988 4.320 -0.001 0.000 0.272 73 A C -0.631 176.381 177.584 -0.954 0.000 1.723 73 A CA 0.011 51.711 52.037 -0.562 0.000 1.413 73 A CB -1.139 17.583 19.000 -0.464 0.000 1.112 73 A HN 0.992 nan 8.150 nan 0.000 0.606 74 F N 0.496 120.377 119.950 -0.115 0.000 2.769 74 F HA 0.207 4.733 4.527 -0.001 0.000 0.358 74 F C 0.643 176.337 175.800 -0.176 0.000 1.285 74 F CA -0.594 57.277 58.000 -0.214 0.000 1.199 74 F CB 0.721 39.480 39.000 -0.402 0.000 1.558 74 F HN 0.157 nan 8.300 nan 0.000 0.583 75 T N 1.079 115.603 114.554 -0.049 0.000 2.905 75 T HA 0.336 4.686 4.350 -0.001 0.000 0.299 75 T C 1.219 175.895 174.700 -0.039 0.000 1.024 75 T CA 1.648 63.722 62.100 -0.043 0.000 1.151 75 T CB 0.563 69.399 68.868 -0.053 0.000 0.987 75 T HN 1.005 nan 8.240 nan 0.000 0.535 76 G N 2.669 111.446 108.800 -0.038 0.000 2.241 76 G HA2 -0.188 3.772 3.960 -0.001 0.000 0.244 76 G HA3 -0.188 3.772 3.960 -0.001 0.000 0.244 76 G C 0.018 174.885 174.900 -0.056 0.000 0.998 76 G CA -0.277 44.793 45.100 -0.049 0.000 0.621 76 G HN 0.632 nan 8.290 nan 0.000 0.519 77 E N 0.559 120.728 120.200 -0.052 0.000 2.250 77 E HA 0.703 5.053 4.350 -0.001 0.000 0.269 77 E C 0.684 177.291 176.600 0.012 0.000 1.018 77 E CA -0.309 56.064 56.400 -0.045 0.000 0.873 77 E CB 1.844 31.461 29.700 -0.138 0.000 1.134 77 E HN 0.852 nan 8.360 nan 0.000 0.403 78 I N -2.347 118.247 120.570 0.039 0.000 2.785 78 I HA 0.570 4.740 4.170 -0.001 0.000 0.302 78 I C -0.102 176.070 176.117 0.092 0.000 1.069 78 I CA -0.936 60.397 61.300 0.054 0.000 1.045 78 I CB 2.224 40.242 38.000 0.031 0.000 1.236 78 I HN 0.368 nan 8.210 nan 0.000 0.429 79 S N 2.200 117.955 115.700 0.092 0.000 2.681 79 S HA 0.614 5.084 4.470 -0.001 0.000 0.299 79 S C -2.162 172.477 174.600 0.066 0.000 1.113 79 S CA -1.431 56.838 58.200 0.115 0.000 1.013 79 S CB 1.628 64.914 63.200 0.143 0.000 1.076 79 S HN 0.562 nan 8.310 nan 0.000 0.534 80 P HA -0.119 nan 4.420 nan 0.000 0.217 80 P C 1.450 178.733 177.300 -0.029 0.000 1.151 80 P CA 2.080 65.155 63.100 -0.040 0.000 0.849 80 P CB -0.173 31.426 31.700 -0.168 0.000 0.787 81 A N -1.496 121.327 122.820 0.005 0.000 1.969 81 A HA -0.158 4.162 4.320 -0.001 0.000 0.218 81 A C 2.129 179.720 177.584 0.012 0.000 1.169 81 A CA 1.584 53.624 52.037 0.005 0.000 0.635 81 A CB -1.248 17.770 19.000 0.030 0.000 0.810 81 A HN 0.124 nan 8.150 nan 0.000 0.445 82 M N -0.789 118.826 119.600 0.025 0.000 2.132 82 M HA -0.033 4.447 4.480 -0.001 0.000 0.263 82 M C 2.050 178.361 176.300 0.018 0.000 1.065 82 M CA 1.378 56.692 55.300 0.024 0.000 1.122 82 M CB -0.496 32.123 32.600 0.032 0.000 1.365 82 M HN 0.360 nan 8.290 nan 0.000 0.411 83 I N 0.226 120.804 120.570 0.014 0.000 2.163 83 I HA -0.327 3.843 4.170 -0.001 0.000 0.243 83 I C 2.553 178.672 176.117 0.004 0.000 1.085 83 I CA 1.469 62.776 61.300 0.012 0.000 1.347 83 I CB -0.412 37.593 38.000 0.007 0.000 1.044 83 I HN 0.278 nan 8.210 nan 0.000 0.408 84 K N 0.571 120.963 120.400 -0.013 0.000 2.097 84 K HA -0.247 4.072 4.320 -0.001 0.000 0.205 84 K C 1.771 178.365 176.600 -0.009 0.000 1.050 84 K CA 1.759 58.032 56.287 -0.024 0.000 0.938 84 K CB -0.077 32.397 32.500 -0.043 0.000 0.718 84 K HN 0.181 nan 8.250 nan 0.000 0.442 85 D N 0.325 120.725 120.400 0.000 0.000 2.149 85 D HA -0.159 4.480 4.640 -0.001 0.000 0.198 85 D C 1.545 177.854 176.300 0.015 0.000 0.990 85 D CA 0.895 54.900 54.000 0.007 0.000 0.839 85 D CB 0.087 40.895 40.800 0.012 0.000 0.948 85 D HN 0.125 nan 8.370 nan 0.000 0.460 86 I N -0.449 120.133 120.570 0.021 0.000 2.761 86 I HA 0.140 4.310 4.170 -0.001 0.000 0.261 86 I C 1.886 178.021 176.117 0.029 0.000 1.198 86 I CA 1.171 62.491 61.300 0.032 0.000 1.482 86 I CB -0.060 37.966 38.000 0.042 0.000 1.100 86 I HN 0.308 nan 8.210 nan 0.000 0.445 87 G N -0.120 108.690 108.800 0.018 0.000 2.144 87 G HA2 -0.109 3.851 3.960 -0.001 0.000 0.218 87 G HA3 -0.109 3.851 3.960 -0.001 0.000 0.218 87 G C 0.473 175.385 174.900 0.020 0.000 0.988 87 G CA -0.041 45.067 45.100 0.013 0.000 0.659 87 G HN 0.676 nan 8.290 nan 0.000 0.522 88 A N -0.247 122.589 122.820 0.026 0.000 2.322 88 A HA 0.896 5.215 4.320 -0.001 0.000 0.269 88 A C 1.184 178.778 177.584 0.017 0.000 1.094 88 A CA 0.746 52.810 52.037 0.046 0.000 0.807 88 A CB 1.220 20.253 19.000 0.055 0.000 1.047 88 A HN 1.748 nan 8.150 nan 0.000 0.487 89 A N 0.682 123.526 122.820 0.040 0.000 2.469 89 A HA 0.493 4.813 4.320 -0.001 0.000 0.245 89 A C -0.240 177.145 177.584 -0.332 0.000 1.221 89 A CA -0.119 51.833 52.037 -0.141 0.000 0.946 89 A CB 0.118 19.018 19.000 -0.167 0.000 1.049 89 A HN 0.764 nan 8.150 nan 0.000 0.529 90 W N -2.876 118.417 121.300 -0.011 0.000 3.029 90 W HA 0.606 5.266 4.660 -0.000 0.000 0.339 90 W C -0.901 175.604 176.519 -0.024 0.000 1.198 90 W CA -0.690 56.651 57.345 -0.007 0.000 1.148 90 W CB 1.784 31.261 29.460 0.028 0.000 1.451 90 W HN -0.022 nan 8.180 nan 0.000 0.564 91 V N 3.163 123.232 119.914 0.258 0.000 2.808 91 V HA 0.549 4.669 4.120 -0.001 0.000 0.308 91 V C -1.021 175.141 176.094 0.113 0.000 1.099 91 V CA -1.035 61.341 62.300 0.128 0.000 0.920 91 V CB 1.698 33.551 31.823 0.050 0.000 1.014 91 V HN 0.478 nan 8.190 nan 0.000 0.425 92 I N 6.864 127.469 120.570 0.057 0.000 2.395 92 I HA 0.441 4.610 4.170 -0.001 0.000 0.289 92 I C -0.510 175.611 176.117 0.007 0.000 1.023 92 I CA -0.100 61.215 61.300 0.025 0.000 1.350 92 I CB 1.064 39.062 38.000 -0.004 0.000 1.409 92 I HN 0.385 nan 8.210 nan 0.000 0.507 93 L N 5.171 126.392 121.223 -0.003 0.000 2.431 93 L HA 0.555 4.894 4.340 -0.001 0.000 0.266 93 L C 0.649 177.503 176.870 -0.026 0.000 0.978 93 L CA -0.531 54.298 54.840 -0.018 0.000 0.822 93 L CB 1.976 44.020 42.059 -0.025 0.000 1.310 93 L HN 0.863 nan 8.230 nan 0.000 0.409 94 G N 1.337 110.118 108.800 -0.031 0.000 2.141 94 G HA2 -0.269 3.691 3.960 -0.001 0.000 0.242 94 G HA3 -0.269 3.691 3.960 -0.001 0.000 0.242 94 G C 0.222 175.097 174.900 -0.042 0.000 0.982 94 G CA 0.156 45.232 45.100 -0.040 0.000 0.662 94 G HN 0.765 nan 8.290 nan 0.000 0.527 95 N N 1.257 119.939 118.700 -0.030 0.000 2.407 95 N HA 0.092 4.832 4.740 -0.001 0.000 0.250 95 N C -0.178 175.318 175.510 -0.022 0.000 1.236 95 N CA -0.206 52.829 53.050 -0.024 0.000 0.879 95 N CB 1.354 39.835 38.487 -0.010 0.000 1.088 95 N HN 0.152 nan 8.380 nan 0.000 0.450 96 P HA -0.139 nan 4.420 nan 0.000 0.219 96 P C 0.448 177.791 177.300 0.071 0.000 1.146 96 P CA 1.521 64.651 63.100 0.050 0.000 0.808 96 P CB 0.322 32.091 31.700 0.115 0.000 0.779 97 E N -0.439 119.810 120.200 0.082 0.000 2.072 97 E HA -0.118 4.231 4.350 -0.001 0.000 0.190 97 E C 2.306 179.033 176.600 0.211 0.000 0.982 97 E CA 0.826 57.306 56.400 0.134 0.000 0.803 97 E CB -0.271 29.532 29.700 0.173 0.000 0.755 97 E HN 0.047 nan 8.360 nan 0.000 0.453 98 R N 0.734 121.337 120.500 0.172 0.000 2.096 98 R HA -0.031 4.309 4.340 -0.001 0.000 0.235 98 R C 2.134 178.476 176.300 0.069 0.000 1.127 98 R CA 1.215 57.423 56.100 0.180 0.000 0.968 98 R CB -0.470 29.860 30.300 0.051 0.000 0.861 98 R HN 0.218 nan 8.270 nan 0.000 0.440 99 R N -0.809 119.624 120.500 -0.111 0.000 2.062 99 R HA -0.022 4.318 4.340 -0.001 0.000 0.229 99 R C 1.918 178.003 176.300 -0.357 0.000 1.128 99 R CA 1.431 57.340 56.100 -0.317 0.000 0.960 99 R CB -0.253 29.655 30.300 -0.655 0.000 0.855 99 R HN 0.469 nan 8.270 nan 0.000 0.432 100 H N -1.034 118.049 119.070 0.022 0.000 2.516 100 H HA 0.108 4.664 4.556 -0.001 0.000 0.284 100 H C 1.863 177.150 175.328 -0.069 0.000 0.999 100 H CA 0.374 56.415 56.048 -0.013 0.000 1.303 100 H CB 0.606 30.361 29.762 -0.012 0.000 1.452 100 H HN -0.097 nan 8.280 nan 0.000 0.530 101 V N -0.335 119.546 119.914 -0.055 0.000 2.685 101 V HA -0.076 4.043 4.120 -0.001 0.000 0.244 101 V C 0.822 176.607 176.094 -0.514 0.000 1.054 101 V CA 1.247 63.351 62.300 -0.327 0.000 1.076 101 V CB -0.118 31.409 31.823 -0.492 0.000 0.725 101 V HN 0.281 nan 8.190 nan 0.000 0.467 102 F N 0.685 120.638 119.950 0.005 0.000 2.664 102 F HA 0.505 5.032 4.527 -0.001 0.000 0.303 102 F C 1.809 177.606 175.800 -0.005 0.000 1.092 102 F CA 0.425 58.426 58.000 0.001 0.000 1.305 102 F CB -0.111 38.888 39.000 -0.002 0.000 1.054 102 F HN 0.240 nan 8.300 nan 0.000 0.565 103 G N 0.789 109.636 108.800 0.078 0.000 2.179 103 G HA2 -0.306 3.653 3.960 -0.001 0.000 0.257 103 G HA3 -0.306 3.653 3.960 -0.001 0.000 0.257 103 G C 0.091 175.016 174.900 0.042 0.000 1.010 103 G CA -0.118 45.010 45.100 0.047 0.000 0.736 103 G HN 0.415 nan 8.290 nan 0.000 0.513 104 E N 0.955 121.178 120.200 0.038 0.000 2.344 104 E HA 0.401 4.751 4.350 -0.001 0.000 0.270 104 E C 0.988 177.576 176.600 -0.019 0.000 1.021 104 E CA 0.423 56.833 56.400 0.016 0.000 0.887 104 E CB 0.787 30.495 29.700 0.014 0.000 0.997 104 E HN 0.541 nan 8.360 nan 0.000 0.429 105 S N 2.281 117.976 115.700 -0.009 0.000 2.652 105 S HA 0.109 4.579 4.470 -0.001 0.000 0.270 105 S C 0.657 175.242 174.600 -0.024 0.000 1.243 105 S CA -0.830 57.362 58.200 -0.014 0.000 0.999 105 S CB 1.246 64.446 63.200 -0.001 0.000 0.973 105 S HN 0.414 nan 8.310 nan 0.000 0.544 106 D N 0.722 121.111 120.400 -0.019 0.000 2.149 106 D HA -0.159 4.480 4.640 -0.001 0.000 0.198 106 D C 1.657 177.942 176.300 -0.025 0.000 0.990 106 D CA 1.642 55.629 54.000 -0.022 0.000 0.839 106 D CB -0.215 40.579 40.800 -0.011 0.000 0.948 106 D HN 0.864 nan 8.370 nan 0.000 0.460 107 E N 0.239 120.427 120.200 -0.020 0.000 2.047 107 E HA -0.167 4.182 4.350 -0.001 0.000 0.191 107 E C 2.213 178.787 176.600 -0.043 0.000 0.987 107 E CA 0.418 56.803 56.400 -0.025 0.000 0.799 107 E CB -0.069 29.621 29.700 -0.016 0.000 0.752 107 E HN 0.063 nan 8.360 nan 0.000 0.449 108 L N 1.110 122.306 121.223 -0.044 0.000 2.042 108 L HA -0.149 4.190 4.340 -0.001 0.000 0.210 108 L C 2.119 178.939 176.870 -0.083 0.000 1.076 108 L CA 1.579 56.378 54.840 -0.068 0.000 0.749 108 L CB -0.358 41.676 42.059 -0.041 0.000 0.893 108 L HN 0.254 nan 8.230 nan 0.000 0.432 109 I N -0.557 119.976 120.570 -0.061 0.000 2.226 109 I HA -0.203 3.967 4.170 -0.001 0.000 0.245 109 I C 2.469 178.544 176.117 -0.070 0.000 1.100 109 I CA 1.268 62.530 61.300 -0.062 0.000 1.374 109 I CB -1.017 36.953 38.000 -0.050 0.000 1.057 109 I HN 0.418 nan 8.210 nan 0.000 0.413 110 G N -0.005 108.757 108.800 -0.063 0.000 2.418 110 G HA2 -0.253 3.707 3.960 -0.001 0.000 0.217 110 G HA3 -0.253 3.707 3.960 -0.001 0.000 0.217 110 G C 1.561 176.416 174.900 -0.076 0.000 1.158 110 G CA 0.477 45.539 45.100 -0.063 0.000 0.771 110 G HN 0.411 nan 8.290 nan 0.000 0.545 111 Q N 0.082 119.828 119.800 -0.089 0.000 2.119 111 Q HA -0.038 4.302 4.340 -0.001 0.000 0.201 111 Q C 2.574 178.504 176.000 -0.116 0.000 0.972 111 Q CA 1.171 56.907 55.803 -0.111 0.000 0.847 111 Q CB -0.115 28.532 28.738 -0.152 0.000 0.903 111 Q HN 0.432 nan 8.270 nan 0.000 0.433 112 K N 0.110 120.433 120.400 -0.128 0.000 2.057 112 K HA -0.096 4.224 4.320 -0.001 0.000 0.206 112 K C 2.138 178.696 176.600 -0.071 0.000 1.050 112 K CA 1.158 57.381 56.287 -0.105 0.000 0.935 112 K CB -0.096 32.342 32.500 -0.105 0.000 0.715 112 K HN 0.002 nan 8.250 nan 0.000 0.439 113 V N 1.711 121.575 119.914 -0.083 0.000 2.255 113 V HA -0.307 3.812 4.120 -0.001 0.000 0.247 113 V C 2.416 178.443 176.094 -0.111 0.000 1.051 113 V CA 2.206 64.445 62.300 -0.101 0.000 1.018 113 V CB -0.787 30.966 31.823 -0.116 0.000 0.641 113 V HN 0.388 nan 8.190 nan 0.000 0.445 114 A N -1.293 121.471 122.820 -0.094 0.000 1.940 114 A HA -0.308 4.011 4.320 -0.001 0.000 0.219 114 A C 2.252 179.804 177.584 -0.053 0.000 1.176 114 A CA 2.177 54.165 52.037 -0.082 0.000 0.631 114 A CB -0.890 18.074 19.000 -0.060 0.000 0.814 114 A HN 0.760 nan 8.150 nan 0.000 0.446 115 H N -0.745 118.251 119.070 -0.124 0.000 2.403 115 H HA 0.090 4.645 4.556 -0.001 0.000 0.298 115 H C 2.267 177.532 175.328 -0.105 0.000 1.059 115 H CA 1.095 57.074 56.048 -0.115 0.000 1.363 115 H CB 0.048 29.726 29.762 -0.140 0.000 1.410 115 H HN 0.446 nan 8.280 nan 0.000 0.528 116 A N 1.185 123.874 122.820 -0.219 0.000 1.930 116 A HA -0.061 4.259 4.320 -0.001 0.000 0.217 116 A C 2.626 180.072 177.584 -0.230 0.000 1.175 116 A CA 0.790 52.682 52.037 -0.241 0.000 0.627 116 A CB -0.651 18.269 19.000 -0.134 0.000 0.815 116 A HN 0.387 nan 8.150 nan 0.000 0.443 117 L N -0.801 120.304 121.223 -0.197 0.000 2.056 117 L HA -0.160 4.180 4.340 -0.001 0.000 0.207 117 L C 3.110 179.873 176.870 -0.178 0.000 1.078 117 L CA 0.980 55.707 54.840 -0.189 0.000 0.749 117 L CB -0.627 41.320 42.059 -0.186 0.000 0.901 117 L HN 0.419 nan 8.230 nan 0.000 0.433 118 A N -0.272 122.444 122.820 -0.172 0.000 1.917 118 A HA -0.213 4.106 4.320 -0.001 0.000 0.219 118 A C 2.070 179.553 177.584 -0.170 0.000 1.182 118 A CA 1.602 53.553 52.037 -0.143 0.000 0.633 118 A CB -0.393 18.546 19.000 -0.102 0.000 0.819 118 A HN 0.390 nan 8.150 nan 0.000 0.448 119 E N -1.307 118.737 120.200 -0.260 0.000 2.511 119 E HA 0.138 4.488 4.350 -0.001 0.000 0.196 119 E C 1.183 177.679 176.600 -0.174 0.000 1.066 119 E CA 0.653 56.914 56.400 -0.232 0.000 0.871 119 E CB -0.245 29.253 29.700 -0.335 0.000 0.863 119 E HN 0.846 nan 8.360 nan 0.000 0.520 120 G N 1.181 109.878 108.800 -0.173 0.000 2.141 120 G HA2 -0.268 3.692 3.960 -0.001 0.000 0.242 120 G HA3 -0.268 3.692 3.960 -0.001 0.000 0.242 120 G C 0.241 175.021 174.900 -0.200 0.000 0.982 120 G CA 0.079 45.081 45.100 -0.163 0.000 0.662 120 G HN 0.194 nan 8.290 nan 0.000 0.527 121 L N 0.614 121.708 121.223 -0.215 0.000 2.379 121 L HA 0.658 4.998 4.340 -0.001 0.000 0.269 121 L C 1.361 178.039 176.870 -0.320 0.000 1.084 121 L CA -0.422 54.266 54.840 -0.253 0.000 0.802 121 L CB 1.231 43.184 42.059 -0.177 0.000 1.175 121 L HN 0.181 nan 8.230 nan 0.000 0.448 122 G N 1.180 109.656 108.800 -0.540 0.000 2.415 122 G HA2 0.463 4.423 3.960 -0.001 0.000 0.269 122 G HA3 0.463 4.423 3.960 -0.001 0.000 0.269 122 G C -0.700 174.141 174.900 -0.097 0.000 1.209 122 G CA -0.260 44.428 45.100 -0.688 0.000 0.835 122 G HN 0.298 nan 8.290 nan 0.000 0.534 123 V N 3.058 123.020 119.914 0.079 0.000 2.495 123 V HA 0.348 4.467 4.120 -0.001 0.000 0.298 123 V C 0.018 176.246 176.094 0.224 0.000 1.031 123 V CA -0.593 61.800 62.300 0.154 0.000 0.871 123 V CB 1.762 33.578 31.823 -0.012 0.000 0.988 123 V HN 0.627 nan 8.190 nan 0.000 0.432 124 I N 4.378 125.051 120.570 0.172 0.000 2.307 124 I HA 0.518 4.687 4.170 -0.001 0.000 0.287 124 I C 0.572 176.690 176.117 0.002 0.000 1.054 124 I CA -0.214 61.098 61.300 0.020 0.000 1.218 124 I CB 1.197 39.185 38.000 -0.020 0.000 1.398 124 I HN 0.688 nan 8.210 nan 0.000 0.475 125 A N 6.483 129.294 122.820 -0.014 0.000 2.252 125 A HA 0.503 4.822 4.320 -0.001 0.000 0.309 125 A C -0.236 177.335 177.584 -0.022 0.000 1.285 125 A CA -0.379 51.646 52.037 -0.021 0.000 0.900 125 A CB 0.109 19.093 19.000 -0.026 0.000 1.157 125 A HN 0.774 nan 8.150 nan 0.000 0.536 126 C N 3.644 122.928 119.300 -0.026 0.000 2.350 126 C HA 0.718 5.178 4.460 -0.001 0.000 0.348 126 C C 0.539 175.521 174.990 -0.013 0.000 1.260 126 C CA -0.551 58.450 59.018 -0.028 0.000 1.966 126 C CB -0.852 26.861 27.740 -0.044 0.000 2.380 126 C HN 0.764 nan 8.230 nan 0.000 0.535 127 I N 0.468 121.046 120.570 0.013 0.000 3.108 127 I HA 1.048 5.217 4.170 -0.001 0.000 0.312 127 I C -0.063 176.109 176.117 0.091 0.000 1.095 127 I CA -0.605 60.726 61.300 0.052 0.000 1.000 127 I CB 2.318 40.356 38.000 0.063 0.000 1.229 127 I HN 0.824 nan 8.210 nan 0.000 0.454 128 G N 2.074 110.953 108.800 0.132 0.000 2.386 128 G HA2 0.358 4.317 3.960 -0.001 0.000 0.302 128 G HA3 0.358 4.317 3.960 -0.001 0.000 0.302 128 G C -1.869 173.115 174.900 0.140 0.000 1.629 128 G CA -0.688 44.483 45.100 0.117 0.000 0.917 128 G HN 0.968 nan 8.290 nan 0.000 0.676 129 E N 1.039 121.345 120.200 0.177 0.000 2.227 129 E HA 0.708 5.057 4.350 -0.001 0.000 0.268 129 E C -0.423 176.271 176.600 0.156 0.000 0.990 129 E CA -0.693 55.806 56.400 0.165 0.000 0.856 129 E CB 1.776 31.596 29.700 0.198 0.000 1.159 129 E HN 0.302 nan 8.360 nan 0.000 0.401 130 K N 0.773 121.233 120.400 0.101 0.000 2.102 130 K HA 0.171 4.491 4.320 -0.001 0.000 0.244 130 K C 0.927 177.656 176.600 0.215 0.000 1.021 130 K CA -0.610 55.729 56.287 0.086 0.000 0.913 130 K CB 0.376 32.831 32.500 -0.074 0.000 1.062 130 K HN 0.362 nan 8.250 nan 0.000 0.485 131 L N 2.042 123.390 121.223 0.208 0.000 2.042 131 L HA -0.237 4.103 4.340 -0.001 0.000 0.210 131 L C 1.389 178.253 176.870 -0.011 0.000 1.076 131 L CA 1.981 56.858 54.840 0.061 0.000 0.749 131 L CB -0.700 41.363 42.059 0.007 0.000 0.893 131 L HN 0.876 nan 8.230 nan 0.000 0.432 132 D N -1.259 119.142 120.400 0.001 0.000 2.149 132 D HA -0.264 4.376 4.640 -0.001 0.000 0.198 132 D C 1.653 177.951 176.300 -0.003 0.000 0.990 132 D CA 1.663 55.656 54.000 -0.012 0.000 0.839 132 D CB -0.360 40.434 40.800 -0.010 0.000 0.948 132 D HN 0.581 nan 8.370 nan 0.000 0.460 133 E N 0.550 120.763 120.200 0.022 0.000 2.072 133 E HA -0.115 4.235 4.350 -0.001 0.000 0.190 133 E C 2.355 178.973 176.600 0.029 0.000 0.982 133 E CA 0.427 56.845 56.400 0.030 0.000 0.803 133 E CB -0.043 29.689 29.700 0.052 0.000 0.755 133 E HN 0.188 nan 8.360 nan 0.000 0.453 134 R N 1.385 121.913 120.500 0.046 0.000 2.073 134 R HA -0.169 4.170 4.340 -0.001 0.000 0.234 134 R C 1.906 178.177 176.300 -0.049 0.000 1.134 134 R CA 1.605 57.716 56.100 0.018 0.000 0.952 134 R CB 0.052 30.339 30.300 -0.022 0.000 0.850 134 R HN 0.136 nan 8.270 nan 0.000 0.433 135 E N -0.391 119.764 120.200 -0.075 0.000 2.150 135 E HA -0.130 4.219 4.350 -0.001 0.000 0.193 135 E C 1.660 178.234 176.600 -0.044 0.000 0.985 135 E CA 0.951 57.306 56.400 -0.075 0.000 0.814 135 E CB -0.000 29.651 29.700 -0.081 0.000 0.752 135 E HN 0.469 nan 8.360 nan 0.000 0.466 136 A N 0.341 123.144 122.820 -0.027 0.000 2.206 136 A HA 0.149 4.469 4.320 -0.001 0.000 0.211 136 A C 1.792 179.368 177.584 -0.014 0.000 1.158 136 A CA 0.904 52.931 52.037 -0.017 0.000 0.761 136 A CB -0.436 18.559 19.000 -0.008 0.000 0.801 136 A HN 0.343 nan 8.150 nan 0.000 0.473 137 G N -0.192 108.599 108.800 -0.016 0.000 2.148 137 G HA2 -0.279 3.680 3.960 -0.001 0.000 0.254 137 G HA3 -0.279 3.680 3.960 -0.001 0.000 0.254 137 G C 0.490 175.381 174.900 -0.015 0.000 0.981 137 G CA 0.428 45.519 45.100 -0.015 0.000 0.670 137 G HN 1.328 nan 8.290 nan 0.000 0.528 138 I N -2.228 118.335 120.570 -0.011 0.000 3.801 138 I HA 0.390 4.559 4.170 -0.001 0.000 0.338 138 I C 1.523 177.620 176.117 -0.033 0.000 1.513 138 I CA 0.170 61.457 61.300 -0.022 0.000 1.197 138 I CB -0.188 37.807 38.000 -0.009 0.000 1.300 138 I HN -0.092 nan 8.210 nan 0.000 0.433 139 T N 0.643 115.181 114.554 -0.027 0.000 2.684 139 T HA -0.214 4.135 4.350 -0.001 0.000 0.267 139 T C 1.647 176.255 174.700 -0.154 0.000 1.036 139 T CA 2.181 64.269 62.100 -0.020 0.000 1.148 139 T CB -0.083 68.805 68.868 0.034 0.000 0.863 139 T HN 0.634 nan 8.240 nan 0.000 0.436 140 E N 0.585 120.617 120.200 -0.279 0.000 2.051 140 E HA -0.208 4.142 4.350 -0.001 0.000 0.192 140 E C 2.243 178.442 176.600 -0.668 0.000 0.991 140 E CA 1.201 57.211 56.400 -0.650 0.000 0.799 140 E CB -0.023 29.362 29.700 -0.526 0.000 0.748 140 E HN 0.164 nan 8.360 nan 0.000 0.449 141 K N 0.318 120.550 120.400 -0.279 0.000 2.032 141 K HA -0.127 4.192 4.320 -0.001 0.000 0.209 141 K C 1.946 178.509 176.600 -0.063 0.000 1.048 141 K CA 1.547 57.770 56.287 -0.106 0.000 0.927 141 K CB -0.586 31.892 32.500 -0.036 0.000 0.712 141 K HN 0.046 nan 8.250 nan 0.000 0.441 142 V N 0.671 120.549 119.914 -0.059 0.000 2.261 142 V HA -0.231 3.889 4.120 -0.001 0.000 0.246 142 V C 2.311 178.397 176.094 -0.014 0.000 1.047 142 V CA 1.895 64.189 62.300 -0.009 0.000 1.015 142 V CB -0.537 31.301 31.823 0.024 0.000 0.642 142 V HN 0.409 nan 8.190 nan 0.000 0.446 143 V N -3.354 116.526 119.914 -0.056 0.000 2.719 143 V HA -0.090 4.030 4.120 -0.001 0.000 0.252 143 V C 2.315 178.412 176.094 0.005 0.000 1.065 143 V CA 1.384 63.674 62.300 -0.018 0.000 1.086 143 V CB -0.974 30.837 31.823 -0.021 0.000 0.700 143 V HN 0.319 nan 8.190 nan 0.000 0.467 144 F N 1.563 121.368 119.950 -0.243 0.000 2.186 144 F HA 0.050 4.577 4.527 -0.001 0.000 0.299 144 F C 2.500 178.069 175.800 -0.384 0.000 1.090 144 F CA 1.602 59.323 58.000 -0.465 0.000 1.307 144 F CB -1.021 37.823 39.000 -0.260 0.000 1.019 144 F HN 0.341 nan 8.300 nan 0.000 0.489 145 E N 0.464 120.681 120.200 0.028 0.000 2.038 145 E HA -0.234 4.116 4.350 -0.001 0.000 0.195 145 E C 2.142 178.714 176.600 -0.047 0.000 1.000 145 E CA 1.768 58.171 56.400 0.004 0.000 0.803 145 E CB -0.262 29.456 29.700 0.029 0.000 0.750 145 E HN 0.424 nan 8.360 nan 0.000 0.448 146 Q N -0.771 119.003 119.800 -0.044 0.000 2.124 146 Q HA -0.128 4.212 4.340 -0.001 0.000 0.202 146 Q C 2.207 178.146 176.000 -0.101 0.000 0.977 146 Q CA 1.848 57.622 55.803 -0.048 0.000 0.850 146 Q CB -0.065 28.663 28.738 -0.016 0.000 0.901 146 Q HN 0.310 nan 8.270 nan 0.000 0.429 147 T N 0.879 115.308 114.554 -0.209 0.000 2.821 147 T HA -0.139 4.211 4.350 -0.001 0.000 0.267 147 T C 1.663 176.170 174.700 -0.322 0.000 1.046 147 T CA 1.149 63.058 62.100 -0.319 0.000 1.139 147 T CB -0.077 68.417 68.868 -0.623 0.000 0.871 147 T HN 0.232 nan 8.240 nan 0.000 0.454 148 K N 1.091 121.277 120.400 -0.357 0.000 2.097 148 K HA -0.042 4.278 4.320 -0.001 0.000 0.206 148 K C 2.479 179.096 176.600 0.028 0.000 1.049 148 K CA 1.176 57.428 56.287 -0.058 0.000 0.933 148 K CB -0.291 32.229 32.500 0.034 0.000 0.717 148 K HN 0.277 nan 8.250 nan 0.000 0.442 149 A N 1.103 123.912 122.820 -0.018 0.000 1.908 149 A HA -0.149 4.170 4.320 -0.001 0.000 0.218 149 A C 2.048 179.626 177.584 -0.011 0.000 1.181 149 A CA 1.552 53.585 52.037 -0.006 0.000 0.627 149 A CB -0.480 18.508 19.000 -0.020 0.000 0.818 149 A HN 0.334 nan 8.150 nan 0.000 0.445 150 I N -0.464 120.094 120.570 -0.020 0.000 2.233 150 I HA -0.170 3.999 4.170 -0.001 0.000 0.243 150 I C 2.909 179.018 176.117 -0.014 0.000 1.093 150 I CA 0.983 62.262 61.300 -0.035 0.000 1.380 150 I CB -0.268 37.711 38.000 -0.036 0.000 1.067 150 I HN 0.306 nan 8.210 nan 0.000 0.413 151 A N 0.235 123.131 122.820 0.126 0.000 1.972 151 A HA -0.236 4.083 4.320 -0.001 0.000 0.219 151 A C 1.901 179.606 177.584 0.201 0.000 1.169 151 A CA 1.934 54.164 52.037 0.321 0.000 0.635 151 A CB -0.592 18.775 19.000 0.611 0.000 0.810 151 A HN 0.341 nan 8.150 nan 0.000 0.446 152 D N 0.142 120.621 120.400 0.132 0.000 2.263 152 D HA -0.084 4.556 4.640 -0.001 0.000 0.208 152 D C 0.951 177.267 176.300 0.027 0.000 0.971 152 D CA 0.823 54.875 54.000 0.087 0.000 0.867 152 D CB -0.202 40.637 40.800 0.065 0.000 0.929 152 D HN 0.444 nan 8.370 nan 0.000 0.492 153 N N -0.068 118.620 118.700 -0.020 0.000 2.230 153 N HA 0.038 4.778 4.740 -0.001 0.000 0.202 153 N C -0.521 174.903 175.510 -0.144 0.000 1.119 153 N CA 0.054 53.062 53.050 -0.071 0.000 0.851 153 N CB 1.975 40.415 38.487 -0.077 0.000 0.990 153 N HN -0.031 nan 8.380 nan 0.000 0.497 154 V N 1.189 120.986 119.914 -0.196 0.000 2.417 154 V HA 0.249 4.369 4.120 -0.001 0.000 0.291 154 V C 0.847 176.798 176.094 -0.238 0.000 1.024 154 V CA -0.488 61.572 62.300 -0.400 0.000 0.861 154 V CB 2.353 33.563 31.823 -1.021 0.000 0.985 154 V HN -0.028 nan 8.190 nan 0.000 0.436 155 K N 1.865 122.146 120.400 -0.199 0.000 2.262 155 K HA 0.175 4.495 4.320 -0.001 0.000 0.200 155 K C -0.018 176.548 176.600 -0.056 0.000 1.058 155 K CA 0.278 56.521 56.287 -0.074 0.000 0.974 155 K CB 0.427 32.893 32.500 -0.057 0.000 0.910 155 K HN 0.696 nan 8.250 nan 0.000 0.484 156 D N -0.950 119.366 120.400 -0.139 0.000 2.471 156 D HA 0.136 4.775 4.640 -0.001 0.000 0.245 156 D C -0.422 175.805 176.300 -0.121 0.000 1.116 156 D CA -0.596 53.370 54.000 -0.056 0.000 0.853 156 D CB 0.614 41.389 40.800 -0.043 0.000 1.123 156 D HN 0.006 nan 8.370 nan 0.000 0.540 157 W N 2.292 123.587 121.300 -0.007 0.000 2.937 157 W HA 0.013 4.673 4.660 -0.001 0.000 0.245 157 W C 2.341 178.858 176.519 -0.004 0.000 1.306 157 W CA 0.435 57.779 57.345 -0.001 0.000 1.470 157 W CB 0.089 29.555 29.460 0.010 0.000 1.132 157 W HN 0.515 nan 8.180 nan 0.000 0.675 158 S N -0.042 115.749 115.700 0.151 0.000 2.481 158 S HA -0.089 4.380 4.470 -0.001 0.000 0.231 158 S C 1.401 176.034 174.600 0.054 0.000 0.996 158 S CA 0.764 59.026 58.200 0.103 0.000 0.942 158 S CB -0.180 63.058 63.200 0.063 0.000 0.768 158 S HN 0.280 nan 8.310 nan 0.000 0.520 159 K N 0.691 121.083 120.400 -0.013 0.000 2.397 159 K HA 0.363 4.683 4.320 -0.001 0.000 0.202 159 K C -0.805 175.777 176.600 -0.029 0.000 1.022 159 K CA -0.135 56.094 56.287 -0.097 0.000 1.141 159 K CB 1.018 33.400 32.500 -0.198 0.000 0.857 159 K HN 0.204 nan 8.250 nan 0.000 0.514 160 V N 1.378 121.320 119.914 0.046 0.000 2.513 160 V HA 0.329 4.448 4.120 -0.001 0.000 0.299 160 V C -0.457 175.706 176.094 0.115 0.000 1.035 160 V CA -0.922 61.418 62.300 0.067 0.000 0.889 160 V CB 2.034 33.825 31.823 -0.053 0.000 0.988 160 V HN -0.230 nan 8.190 nan 0.000 0.440 161 V N 5.849 125.781 119.914 0.030 0.000 2.443 161 V HA 0.423 4.543 4.120 -0.001 0.000 0.293 161 V C -0.241 175.801 176.094 -0.086 0.000 1.021 161 V CA -0.485 61.726 62.300 -0.148 0.000 0.848 161 V CB 1.771 33.240 31.823 -0.589 0.000 0.998 161 V HN 0.632 nan 8.190 nan 0.000 0.424 162 L N 4.237 125.442 121.223 -0.031 0.000 2.331 162 L HA 0.695 5.035 4.340 -0.001 0.000 0.278 162 L C 0.497 177.331 176.870 -0.060 0.000 1.106 162 L CA -0.162 54.671 54.840 -0.012 0.000 0.824 162 L CB 1.394 43.468 42.059 0.024 0.000 1.142 162 L HN 0.757 nan 8.230 nan 0.000 0.443 163 A N 4.078 126.873 122.820 -0.041 0.000 2.323 163 A HA 0.336 4.656 4.320 -0.001 0.000 0.305 163 A C -1.152 176.430 177.584 -0.003 0.000 1.275 163 A CA -0.422 51.592 52.037 -0.039 0.000 0.804 163 A CB 0.424 19.389 19.000 -0.058 0.000 1.152 163 A HN 0.562 nan 8.150 nan 0.000 0.487 164 Y N 2.217 122.450 120.300 -0.113 0.000 2.404 164 Y HA 0.435 4.985 4.550 0.000 0.000 0.344 164 Y C -0.125 175.714 175.900 -0.102 0.000 0.995 164 Y CA -0.333 57.722 58.100 -0.075 0.000 1.201 164 Y CB 0.604 39.033 38.460 -0.052 0.000 1.151 164 Y HN 0.661 nan 8.280 nan 0.000 0.517 165 E N 9.164 128.985 120.200 -0.632 0.000 2.402 165 E HA 0.232 4.581 4.350 -0.001 0.000 0.244 165 E C -2.748 173.412 176.600 -0.734 0.000 0.945 165 E CA -2.287 53.694 56.400 -0.698 0.000 0.774 165 E CB 1.111 30.573 29.700 -0.397 0.000 1.296 165 E HN 0.475 nan 8.360 nan 0.000 0.414 166 P HA -0.038 nan 4.420 nan 0.000 0.267 166 P C 1.016 177.893 177.300 -0.705 0.000 1.205 166 P CA -0.038 62.563 63.100 -0.831 0.000 0.765 166 P CB 1.409 32.416 31.700 -1.155 0.000 0.828 167 V N 3.785 123.489 119.914 -0.351 0.000 2.515 167 V HA -0.179 3.941 4.120 -0.001 0.000 0.250 167 V C 2.234 178.260 176.094 -0.114 0.000 1.058 167 V CA 1.703 63.903 62.300 -0.168 0.000 1.064 167 V CB -1.404 30.374 31.823 -0.076 0.000 0.675 167 V HN 0.711 nan 8.190 nan 0.000 0.461 168 W N 0.741 122.021 121.300 -0.032 0.000 2.525 168 W HA 0.093 4.752 4.660 -0.002 0.000 0.259 168 W C 1.840 178.359 176.519 -0.000 0.000 1.253 168 W CA 0.840 58.176 57.345 -0.015 0.000 1.262 168 W CB -0.737 28.722 29.460 -0.002 0.000 1.122 168 W HN 0.306 nan 8.180 nan 0.000 0.607 169 A N 0.806 123.436 122.820 -0.317 0.000 2.267 169 A HA 0.258 4.577 4.320 -0.001 0.000 0.213 169 A C 0.760 178.255 177.584 -0.149 0.000 1.192 169 A CA -0.140 51.758 52.037 -0.230 0.000 0.851 169 A CB -0.486 18.199 19.000 -0.526 0.000 0.881 169 A HN 0.177 nan 8.150 nan 0.000 0.494 170 I N 0.259 120.739 120.570 -0.150 0.000 2.337 170 I HA 0.385 4.555 4.170 -0.001 0.000 0.291 170 I C 1.512 177.607 176.117 -0.037 0.000 1.046 170 I CA 0.825 62.063 61.300 -0.104 0.000 1.324 170 I CB 0.862 38.795 38.000 -0.112 0.000 1.409 170 I HN 0.393 nan 8.210 nan 0.000 0.494 171 G N 3.839 112.622 108.800 -0.027 0.000 2.189 171 G HA2 -0.381 3.579 3.960 -0.001 0.000 0.267 171 G HA3 -0.381 3.579 3.960 -0.001 0.000 0.267 171 G C 0.979 175.886 174.900 0.012 0.000 0.975 171 G CA 0.977 46.074 45.100 -0.005 0.000 0.644 171 G HN 0.666 nan 8.290 nan 0.000 0.537 172 T N -2.871 111.698 114.554 0.026 0.000 3.035 172 T HA 0.410 4.760 4.350 -0.001 0.000 0.259 172 T C 2.567 177.298 174.700 0.052 0.000 1.078 172 T CA 1.863 63.992 62.100 0.048 0.000 1.132 172 T CB 0.207 69.126 68.868 0.084 0.000 0.900 172 T HN 2.175 nan 8.240 nan 0.000 0.480 173 G N 1.232 110.062 108.800 0.051 0.000 2.232 173 G HA2 -0.245 3.715 3.960 -0.001 0.000 0.226 173 G HA3 -0.245 3.715 3.960 -0.001 0.000 0.226 173 G C 0.165 175.115 174.900 0.082 0.000 0.996 173 G CA 0.072 45.204 45.100 0.053 0.000 0.626 173 G HN 0.801 nan 8.290 nan 0.000 0.509 174 K N 2.837 123.311 120.400 0.122 0.000 2.183 174 K HA 0.541 4.860 4.320 -0.001 0.000 0.272 174 K C 0.474 177.213 176.600 0.232 0.000 1.113 174 K CA 0.187 56.587 56.287 0.189 0.000 0.949 174 K CB -0.277 32.370 32.500 0.245 0.000 1.365 174 K HN 0.152 nan 8.250 nan 0.000 0.420 175 T N 2.574 117.235 114.554 0.178 0.000 2.907 175 T HA 0.337 4.686 4.350 -0.001 0.000 0.298 175 T C 0.199 175.040 174.700 0.235 0.000 1.017 175 T CA -0.359 61.848 62.100 0.179 0.000 1.118 175 T CB 1.174 70.112 68.868 0.117 0.000 0.948 175 T HN 0.659 nan 8.240 nan 0.000 0.531 176 A N 3.062 126.000 122.820 0.195 0.000 2.483 176 A HA 0.461 4.781 4.320 -0.001 0.000 0.238 176 A C 1.119 178.735 177.584 0.052 0.000 1.070 176 A CA -0.546 51.630 52.037 0.231 0.000 0.770 176 A CB -0.250 18.820 19.000 0.116 0.000 1.008 176 A HN 0.946 nan 8.150 nan 0.000 0.497 177 T N 0.114 114.725 114.554 0.096 0.000 2.860 177 T HA 0.333 4.682 4.350 -0.001 0.000 0.299 177 T C -1.840 172.836 174.700 -0.040 0.000 1.045 177 T CA -1.011 61.104 62.100 0.025 0.000 1.071 177 T CB 0.489 69.382 68.868 0.042 0.000 0.985 177 T HN 0.349 nan 8.240 nan 0.000 0.537 178 P HA -0.109 nan 4.420 nan 0.000 0.217 178 P C 1.421 178.685 177.300 -0.061 0.000 1.148 178 P CA 1.126 64.183 63.100 -0.071 0.000 0.828 178 P CB 0.042 31.717 31.700 -0.042 0.000 0.783 179 Q N -1.120 118.664 119.800 -0.027 0.000 2.163 179 Q HA -0.062 4.278 4.340 -0.001 0.000 0.198 179 Q C 2.269 178.278 176.000 0.016 0.000 0.954 179 Q CA 1.189 56.984 55.803 -0.014 0.000 0.851 179 Q CB -0.714 28.021 28.738 -0.005 0.000 0.928 179 Q HN 0.360 nan 8.270 nan 0.000 0.459 180 Q N 0.042 119.873 119.800 0.051 0.000 2.020 180 Q HA -0.139 4.201 4.340 -0.001 0.000 0.202 180 Q C 2.092 178.178 176.000 0.142 0.000 0.982 180 Q CA 1.473 57.350 55.803 0.124 0.000 0.838 180 Q CB -0.283 28.584 28.738 0.215 0.000 0.899 180 Q HN 0.440 nan 8.270 nan 0.000 0.423 181 A N 0.764 123.631 122.820 0.078 0.000 1.858 181 A HA -0.293 4.027 4.320 -0.001 0.000 0.216 181 A C 2.043 179.620 177.584 -0.013 0.000 1.190 181 A CA 1.816 53.899 52.037 0.075 0.000 0.617 181 A CB -0.750 18.104 19.000 -0.244 0.000 0.827 181 A HN 0.317 nan 8.150 nan 0.000 0.443 182 Q N 0.059 119.808 119.800 -0.086 0.000 2.112 182 Q HA -0.237 4.103 4.340 -0.001 0.000 0.206 182 Q C 1.960 177.979 176.000 0.033 0.000 0.987 182 Q CA 2.436 58.207 55.803 -0.055 0.000 0.858 182 Q CB -0.392 28.310 28.738 -0.060 0.000 0.905 182 Q HN 0.758 nan 8.270 nan 0.000 0.420 183 E N -0.931 119.291 120.200 0.037 0.000 2.051 183 E HA -0.164 4.186 4.350 -0.001 0.000 0.192 183 E C 1.860 178.487 176.600 0.044 0.000 0.991 183 E CA 1.698 58.124 56.400 0.044 0.000 0.799 183 E CB -0.074 29.649 29.700 0.039 0.000 0.748 183 E HN 0.382 nan 8.360 nan 0.000 0.449 184 V N -0.858 119.064 119.914 0.014 0.000 2.649 184 V HA -0.117 4.003 4.120 -0.001 0.000 0.248 184 V C 1.948 178.043 176.094 0.002 0.000 1.054 184 V CA 1.477 63.718 62.300 -0.099 0.000 1.073 184 V CB -0.609 30.928 31.823 -0.477 0.000 0.699 184 V HN 0.321 nan 8.190 nan 0.000 0.463 185 H N 0.201 119.234 119.070 -0.062 0.000 2.387 185 H HA -0.179 4.377 4.556 -0.001 0.000 0.299 185 H C 2.318 177.672 175.328 0.043 0.000 1.099 185 H CA 2.041 58.097 56.048 0.014 0.000 1.315 185 H CB 0.239 30.042 29.762 0.068 0.000 1.380 185 H HN 0.629 nan 8.280 nan 0.000 0.513 186 E N 1.260 121.567 120.200 0.178 0.000 2.106 186 E HA -0.125 4.225 4.350 -0.001 0.000 0.192 186 E C 1.904 178.586 176.600 0.136 0.000 0.984 186 E CA 0.632 57.111 56.400 0.132 0.000 0.806 186 E CB 0.240 30.002 29.700 0.104 0.000 0.750 186 E HN 0.391 nan 8.360 nan 0.000 0.458 187 K N 0.126 120.620 120.400 0.157 0.000 2.103 187 K HA -0.114 4.205 4.320 -0.001 0.000 0.204 187 K C 2.129 178.931 176.600 0.337 0.000 1.052 187 K CA 0.479 56.924 56.287 0.263 0.000 0.945 187 K CB -0.036 32.636 32.500 0.286 0.000 0.722 187 K HN 0.145 nan 8.250 nan 0.000 0.443 188 L N 1.375 122.746 121.223 0.247 0.000 2.046 188 L HA -0.117 4.223 4.340 -0.001 0.000 0.208 188 L C 2.364 179.313 176.870 0.132 0.000 1.077 188 L CA 1.565 56.513 54.840 0.179 0.000 0.747 188 L CB -0.752 41.327 42.059 0.033 0.000 0.896 188 L HN 0.116 nan 8.230 nan 0.000 0.432 189 R N -0.959 119.599 120.500 0.096 0.000 2.148 189 R HA -0.092 4.248 4.340 -0.001 0.000 0.227 189 R C 2.100 178.427 176.300 0.044 0.000 1.103 189 R CA 1.067 57.200 56.100 0.055 0.000 0.983 189 R CB -0.278 30.055 30.300 0.055 0.000 0.874 189 R HN 0.445 nan 8.270 nan 0.000 0.451 190 G N -0.491 108.355 108.800 0.076 0.000 2.408 190 G HA2 -0.273 3.687 3.960 -0.001 0.000 0.215 190 G HA3 -0.273 3.687 3.960 -0.001 0.000 0.215 190 G C 1.097 175.997 174.900 -0.000 0.000 1.156 190 G CA 0.215 45.337 45.100 0.036 0.000 0.793 190 G HN 0.496 nan 8.290 nan 0.000 0.535 191 W N 1.272 122.481 121.300 -0.151 0.000 2.335 191 W HA -0.040 4.620 4.660 0.000 0.000 0.311 191 W C 2.270 178.730 176.519 -0.098 0.000 1.213 191 W CA 1.304 58.505 57.345 -0.240 0.000 1.274 191 W CB -0.228 28.843 29.460 -0.649 0.000 1.148 191 W HN 0.101 nan 8.180 nan 0.000 0.498 192 L N 0.721 122.052 121.223 0.181 0.000 2.079 192 L HA -0.250 4.090 4.340 -0.001 0.000 0.210 192 L C 2.600 179.342 176.870 -0.212 0.000 1.081 192 L CA 1.878 56.702 54.840 -0.027 0.000 0.752 192 L CB -0.964 41.033 42.059 -0.103 0.000 0.896 192 L HN 0.028 nan 8.230 nan 0.000 0.433 193 K N 0.036 120.333 120.400 -0.171 0.000 2.026 193 K HA -0.190 4.129 4.320 -0.001 0.000 0.208 193 K C 2.153 178.596 176.600 -0.262 0.000 1.048 193 K CA 2.040 58.218 56.287 -0.183 0.000 0.929 193 K CB -0.066 32.360 32.500 -0.124 0.000 0.713 193 K HN 0.407 nan 8.250 nan 0.000 0.439 194 T N -2.347 111.988 114.554 -0.365 0.000 2.896 194 T HA -0.074 4.275 4.350 -0.001 0.000 0.263 194 T C 1.410 175.669 174.700 -0.735 0.000 1.050 194 T CA 1.222 63.004 62.100 -0.529 0.000 1.140 194 T CB -0.383 68.095 68.868 -0.650 0.000 0.877 194 T HN 0.389 nan 8.240 nan 0.000 0.457 195 H N -0.487 118.189 119.070 -0.656 0.000 2.592 195 H HA 0.493 5.049 4.556 -0.000 0.000 0.265 195 H C 1.569 176.632 175.328 -0.443 0.000 0.955 195 H CA 0.385 56.005 56.048 -0.714 0.000 1.175 195 H CB 0.614 29.483 29.762 -1.489 0.000 1.433 195 H HN 0.248 nan 8.280 nan 0.000 0.537 196 V N -1.470 118.279 119.914 -0.275 0.000 3.668 196 V HA 0.251 4.370 4.120 -0.001 0.000 0.199 196 V C 0.188 176.181 176.094 -0.168 0.000 1.241 196 V CA 0.616 62.813 62.300 -0.171 0.000 1.308 196 V CB 0.880 32.559 31.823 -0.239 0.000 1.411 196 V HN 0.384 nan 8.190 nan 0.000 0.535 197 S N -1.178 114.403 115.700 -0.200 0.000 2.645 197 S HA 0.254 4.723 4.470 -0.001 0.000 0.268 197 S C -0.261 174.246 174.600 -0.155 0.000 1.110 197 S CA 0.147 58.255 58.200 -0.152 0.000 0.823 197 S CB 1.415 64.550 63.200 -0.108 0.000 1.091 197 S HN 0.217 nan 8.310 nan 0.000 0.466 198 D N 0.735 121.065 120.400 -0.116 0.000 2.224 198 D HA 0.188 4.828 4.640 -0.001 0.000 0.205 198 D C 1.955 178.204 176.300 -0.084 0.000 0.965 198 D CA 1.646 55.588 54.000 -0.097 0.000 0.852 198 D CB -0.202 40.553 40.800 -0.075 0.000 0.947 198 D HN 0.717 nan 8.370 nan 0.000 0.494 199 A N -0.325 122.449 122.820 -0.077 0.000 1.929 199 A HA -0.041 4.278 4.320 -0.001 0.000 0.216 199 A C 2.409 179.949 177.584 -0.074 0.000 1.176 199 A CA 1.070 53.073 52.037 -0.057 0.000 0.628 199 A CB -0.594 18.383 19.000 -0.037 0.000 0.816 199 A HN 0.181 nan 8.150 nan 0.000 0.444 200 V N -0.134 119.701 119.914 -0.132 0.000 2.358 200 V HA -0.204 3.916 4.120 -0.001 0.000 0.246 200 V C 3.055 179.017 176.094 -0.220 0.000 1.047 200 V CA 1.795 63.963 62.300 -0.221 0.000 1.035 200 V CB -1.060 30.486 31.823 -0.460 0.000 0.658 200 V HN 0.594 nan 8.190 nan 0.000 0.452 201 A N -0.900 121.804 122.820 -0.194 0.000 1.940 201 A HA -0.310 4.010 4.320 -0.001 0.000 0.219 201 A C 2.118 179.659 177.584 -0.071 0.000 1.176 201 A CA 2.124 54.080 52.037 -0.135 0.000 0.631 201 A CB -0.485 18.449 19.000 -0.110 0.000 0.814 201 A HN 0.554 nan 8.150 nan 0.000 0.446 202 Q N -0.140 119.626 119.800 -0.057 0.000 2.172 202 Q HA -0.072 4.267 4.340 -0.001 0.000 0.200 202 Q C 2.114 178.110 176.000 -0.007 0.000 0.964 202 Q CA 1.776 57.565 55.803 -0.025 0.000 0.855 202 Q CB -0.034 28.691 28.738 -0.021 0.000 0.918 202 Q HN 0.817 nan 8.270 nan 0.000 0.444 203 S N -2.352 113.342 115.700 -0.010 0.000 2.539 203 S HA 0.172 4.642 4.470 -0.001 0.000 0.221 203 S C 0.436 175.056 174.600 0.033 0.000 0.987 203 S CA -0.485 57.727 58.200 0.020 0.000 0.929 203 S CB 0.483 63.700 63.200 0.028 0.000 0.832 203 S HN -0.022 nan 8.310 nan 0.000 0.492 204 T N 3.710 118.271 114.554 0.011 0.000 2.794 204 T HA 0.411 4.760 4.350 -0.001 0.000 0.296 204 T C -0.145 174.570 174.700 0.025 0.000 0.949 204 T CA -0.369 61.755 62.100 0.041 0.000 1.101 204 T CB 0.589 69.469 68.868 0.020 0.000 0.905 204 T HN 0.147 nan 8.240 nan 0.000 0.516 205 R N 2.799 123.305 120.500 0.011 0.000 2.370 205 R HA 0.296 4.635 4.340 -0.001 0.000 0.309 205 R C -0.133 176.138 176.300 -0.048 0.000 1.059 205 R CA 0.076 56.161 56.100 -0.025 0.000 0.981 205 R CB -0.183 30.054 30.300 -0.105 0.000 0.972 205 R HN 0.597 nan 8.270 nan 0.000 0.437 206 I N 5.991 126.559 120.570 -0.004 0.000 2.354 206 I HA 0.311 4.481 4.170 -0.001 0.000 0.286 206 I C 0.313 176.465 176.117 0.058 0.000 1.007 206 I CA -0.744 60.531 61.300 -0.042 0.000 1.167 206 I CB 0.661 38.594 38.000 -0.111 0.000 1.320 206 I HN 0.531 nan 8.210 nan 0.000 0.458 207 I N 3.228 123.814 120.570 0.027 0.000 2.676 207 I HA 0.515 4.685 4.170 -0.001 0.000 0.309 207 I C -1.067 175.227 176.117 0.295 0.000 0.990 207 I CA -0.790 60.584 61.300 0.124 0.000 1.168 207 I CB 1.683 39.685 38.000 0.004 0.000 1.343 207 I HN 0.442 nan 8.210 nan 0.000 0.482 208 Y N 2.789 123.261 120.300 0.287 0.000 2.361 208 Y HA 0.793 5.342 4.550 -0.001 0.000 0.332 208 Y C -0.101 175.936 175.900 0.228 0.000 1.101 208 Y CA -0.488 57.811 58.100 0.331 0.000 1.137 208 Y CB 1.707 40.377 38.460 0.349 0.000 1.207 208 Y HN 0.851 nan 8.280 nan 0.000 0.463 209 G N 1.184 109.400 108.800 -0.973 0.000 2.612 209 G HA2 0.555 4.514 3.960 -0.001 0.000 0.298 209 G HA3 0.555 4.514 3.960 -0.001 0.000 0.298 209 G C -0.765 173.504 174.900 -1.051 0.000 1.336 209 G CA -0.730 43.923 45.100 -0.745 0.000 0.953 209 G HN 1.455 nan 8.290 nan 0.000 0.482 210 G N -0.501 107.978 108.800 -0.535 0.000 2.594 210 G HA2 0.395 4.354 3.960 -0.001 0.000 0.422 210 G HA3 0.395 4.354 3.960 -0.001 0.000 0.422 210 G C 0.281 175.137 174.900 -0.073 0.000 1.190 210 G CA 0.229 45.130 45.100 -0.333 0.000 1.234 210 G HN 1.865 nan 8.290 nan 0.000 0.584 211 S N -1.846 113.828 115.700 -0.044 0.000 3.749 211 S HA -0.204 4.266 4.470 -0.001 0.000 0.348 211 S C 0.853 175.476 174.600 0.040 0.000 1.045 211 S CA 0.713 58.920 58.200 0.012 0.000 1.051 211 S CB -1.233 61.990 63.200 0.038 0.000 0.898 211 S HN 1.736 nan 8.310 nan 0.000 0.472 212 V N 2.188 122.109 119.914 0.012 0.000 2.530 212 V HA 0.585 4.705 4.120 -0.001 0.000 0.282 212 V C 0.989 177.039 176.094 -0.074 0.000 1.048 212 V CA 0.572 62.835 62.300 -0.061 0.000 0.997 212 V CB 1.450 33.166 31.823 -0.179 0.000 0.987 212 V HN 0.708 nan 8.190 nan 0.000 0.477 213 T N 1.135 115.638 114.554 -0.086 0.000 2.864 213 T HA 0.545 4.895 4.350 -0.001 0.000 0.289 213 T C 1.213 175.883 174.700 -0.051 0.000 1.082 213 T CA -0.011 62.064 62.100 -0.042 0.000 1.009 213 T CB 1.652 70.511 68.868 -0.015 0.000 1.234 213 T HN 0.653 nan 8.240 nan 0.000 0.526 214 G N -0.045 108.751 108.800 -0.007 0.000 2.442 214 G HA2 0.026 3.986 3.960 -0.001 0.000 0.219 214 G HA3 0.026 3.986 3.960 -0.001 0.000 0.219 214 G C 1.447 176.345 174.900 -0.003 0.000 1.141 214 G CA 0.833 45.936 45.100 0.005 0.000 0.763 214 G HN 1.110 nan 8.290 nan 0.000 0.554 215 G N 0.764 109.561 108.800 -0.004 0.000 2.408 215 G HA2 -0.189 3.771 3.960 -0.001 0.000 0.217 215 G HA3 -0.189 3.771 3.960 -0.001 0.000 0.217 215 G C 1.739 176.636 174.900 -0.005 0.000 1.150 215 G CA 1.026 46.125 45.100 -0.000 0.000 0.776 215 G HN 0.412 nan 8.290 nan 0.000 0.542 216 N N 0.289 118.975 118.700 -0.023 0.000 2.171 216 N HA -0.105 4.635 4.740 -0.001 0.000 0.184 216 N C 2.399 177.886 175.510 -0.039 0.000 1.021 216 N CA 1.462 54.492 53.050 -0.032 0.000 0.854 216 N CB -0.810 37.644 38.487 -0.054 0.000 0.994 216 N HN 0.532 nan 8.380 nan 0.000 0.426 217 C N 0.693 119.938 119.300 -0.093 0.000 2.422 217 C HA 0.095 4.555 4.460 -0.001 0.000 0.279 217 C C 2.188 177.275 174.990 0.162 0.000 1.305 217 C CA 0.132 59.083 59.018 -0.111 0.000 1.757 217 C CB -0.988 26.631 27.740 -0.200 0.000 1.962 217 C HN 0.283 nan 8.230 nan 0.000 0.499 218 K N 0.980 121.440 120.400 0.101 0.000 2.057 218 K HA -0.138 4.181 4.320 -0.001 0.000 0.206 218 K C 2.317 178.976 176.600 0.099 0.000 1.050 218 K CA 1.720 58.070 56.287 0.105 0.000 0.935 218 K CB -0.283 32.248 32.500 0.052 0.000 0.715 218 K HN 0.651 nan 8.250 nan 0.000 0.439 219 E N 0.985 121.228 120.200 0.072 0.000 2.107 219 E HA -0.125 4.225 4.350 -0.001 0.000 0.191 219 E C 2.016 178.661 176.600 0.076 0.000 0.982 219 E CA 0.557 56.989 56.400 0.053 0.000 0.809 219 E CB 0.104 29.820 29.700 0.026 0.000 0.756 219 E HN 0.179 nan 8.360 nan 0.000 0.459 220 L N 0.366 121.666 121.223 0.128 0.000 2.046 220 L HA -0.170 4.169 4.340 -0.001 0.000 0.208 220 L C 2.533 179.539 176.870 0.227 0.000 1.077 220 L CA 1.210 56.151 54.840 0.168 0.000 0.747 220 L CB -0.338 41.891 42.059 0.283 0.000 0.896 220 L HN 0.180 nan 8.230 nan 0.000 0.432 221 A N -0.519 122.524 122.820 0.372 0.000 2.067 221 A HA -0.156 4.164 4.320 -0.001 0.000 0.219 221 A C 2.379 180.031 177.584 0.113 0.000 1.158 221 A CA 1.516 53.717 52.037 0.272 0.000 0.661 221 A CB -0.526 18.680 19.000 0.344 0.000 0.801 221 A HN 0.519 nan 8.150 nan 0.000 0.452 222 S N -0.793 114.957 115.700 0.083 0.000 2.603 222 S HA 0.044 4.514 4.470 -0.001 0.000 0.220 222 S C 0.699 175.334 174.600 0.057 0.000 0.967 222 S CA -0.178 58.053 58.200 0.052 0.000 0.920 222 S CB -0.160 63.057 63.200 0.029 0.000 0.773 222 S HN 0.484 nan 8.310 nan 0.000 0.529 223 Q N 1.171 120.987 119.800 0.027 0.000 2.340 223 Q HA 0.248 4.587 4.340 -0.001 0.000 0.249 223 Q C 0.753 176.805 176.000 0.086 0.000 0.957 223 Q CA 0.223 56.005 55.803 -0.036 0.000 0.882 223 Q CB 0.358 29.053 28.738 -0.072 0.000 1.235 223 Q HN 0.637 nan 8.270 nan 0.000 0.439 224 H N 0.450 119.524 119.070 0.007 0.000 2.423 224 H HA -0.041 4.515 4.556 -0.001 0.000 0.297 224 H C 0.235 175.587 175.328 0.041 0.000 1.075 224 H CA 0.603 56.664 56.048 0.021 0.000 1.342 224 H CB 0.779 30.552 29.762 0.019 0.000 1.395 224 H HN 0.530 nan 8.280 nan 0.000 0.530 225 D N 0.750 121.247 120.400 0.162 0.000 2.363 225 D HA 0.062 4.702 4.640 -0.001 0.000 0.214 225 D C -0.267 176.145 176.300 0.187 0.000 1.093 225 D CA 0.195 54.292 54.000 0.162 0.000 0.837 225 D CB 0.973 41.879 40.800 0.176 0.000 0.948 225 D HN 0.048 nan 8.370 nan 0.000 0.507 226 V N 2.343 122.298 119.914 0.067 0.000 2.348 226 V HA 0.061 4.181 4.120 -0.001 0.000 0.270 226 V C 0.614 176.767 176.094 0.099 0.000 1.037 226 V CA -0.191 62.116 62.300 0.013 0.000 0.872 226 V CB 1.605 33.349 31.823 -0.132 0.000 1.002 226 V HN -0.046 nan 8.190 nan 0.000 0.464 227 D N 4.061 124.527 120.400 0.110 0.000 2.342 227 D HA 0.393 5.033 4.640 -0.001 0.000 0.221 227 D C 0.850 177.017 176.300 -0.222 0.000 1.101 227 D CA 0.878 54.924 54.000 0.077 0.000 0.837 227 D CB 1.278 42.122 40.800 0.074 0.000 0.938 227 D HN 0.776 nan 8.370 nan 0.000 0.508 228 G N -0.024 108.465 108.800 -0.517 0.000 2.350 228 G HA2 0.208 4.167 3.960 -0.001 0.000 0.282 228 G HA3 0.208 4.167 3.960 -0.001 0.000 0.282 228 G C -1.831 172.514 174.900 -0.925 0.000 1.314 228 G CA -1.047 43.342 45.100 -1.186 0.000 0.915 228 G HN 0.000 nan 8.290 nan 0.000 0.499 229 F N -0.800 119.086 119.950 -0.106 0.000 2.588 229 F HA 0.760 5.287 4.527 -0.000 0.000 0.310 229 F C -0.299 175.524 175.800 0.037 0.000 1.082 229 F CA -0.967 57.057 58.000 0.041 0.000 0.929 229 F CB 2.209 41.268 39.000 0.098 0.000 1.254 229 F HN 0.447 nan 8.300 nan 0.000 0.455 230 L N 3.427 124.766 121.223 0.194 0.000 2.280 230 L HA 0.731 5.071 4.340 -0.001 0.000 0.287 230 L C -1.065 175.842 176.870 0.063 0.000 1.023 230 L CA -0.610 54.282 54.840 0.086 0.000 0.819 230 L CB 1.064 43.118 42.059 -0.009 0.000 1.212 230 L HN 0.380 nan 8.230 nan 0.000 0.420 231 V N 5.535 125.493 119.914 0.073 0.000 2.435 231 V HA 0.717 4.836 4.120 -0.001 0.000 0.290 231 V C 0.663 176.727 176.094 -0.051 0.000 1.030 231 V CA 0.094 62.414 62.300 0.033 0.000 0.881 231 V CB 0.948 32.844 31.823 0.122 0.000 0.983 231 V HN 0.866 nan 8.190 nan 0.000 0.445 232 G N 2.842 111.613 108.800 -0.049 0.000 2.529 232 G HA2 0.278 4.238 3.960 -0.001 0.000 0.220 232 G HA3 0.278 4.238 3.960 -0.001 0.000 0.220 232 G C 1.376 176.255 174.900 -0.034 0.000 1.976 232 G CA 0.641 45.717 45.100 -0.040 0.000 0.789 232 G HN 0.884 nan 8.290 nan 0.000 0.695 233 G N 0.957 109.741 108.800 -0.026 0.000 2.442 233 G HA2 0.072 4.032 3.960 -0.001 0.000 0.219 233 G HA3 0.072 4.032 3.960 -0.001 0.000 0.219 233 G C 1.826 176.704 174.900 -0.036 0.000 1.141 233 G CA 1.694 46.781 45.100 -0.023 0.000 0.763 233 G HN 0.811 nan 8.290 nan 0.000 0.554 234 A N 0.880 123.681 122.820 -0.032 0.000 2.235 234 A HA 0.240 4.559 4.320 -0.001 0.000 0.208 234 A C 2.460 180.012 177.584 -0.054 0.000 1.172 234 A CA 1.602 53.631 52.037 -0.014 0.000 0.786 234 A CB -0.339 18.675 19.000 0.023 0.000 0.804 234 A HN 0.614 nan 8.150 nan 0.000 0.479 235 S N -0.597 114.980 115.700 -0.205 0.000 2.522 235 S HA 0.101 4.570 4.470 -0.001 0.000 0.227 235 S C 1.287 175.717 174.600 -0.283 0.000 0.986 235 S CA 0.575 58.422 58.200 -0.587 0.000 0.929 235 S CB -0.407 62.423 63.200 -0.616 0.000 0.769 235 S HN 0.454 nan 8.310 nan 0.000 0.529 236 L N -0.338 120.785 121.223 -0.166 0.000 2.607 236 L HA 0.378 4.717 4.340 -0.001 0.000 0.228 236 L C 0.451 177.245 176.870 -0.126 0.000 1.123 236 L CA 0.106 54.818 54.840 -0.213 0.000 0.890 236 L CB 0.015 41.964 42.059 -0.184 0.000 1.103 236 L HN 0.081 nan 8.230 nan 0.000 0.468 237 K N -0.675 119.697 120.400 -0.045 0.000 2.221 237 K HA 0.341 4.660 4.320 -0.001 0.000 0.243 237 K C -1.694 174.947 176.600 0.069 0.000 0.968 237 K CA -1.735 54.555 56.287 0.004 0.000 0.846 237 K CB 1.379 33.886 32.500 0.011 0.000 1.141 237 K HN -0.394 nan 8.250 nan 0.000 0.434 238 P HA -0.279 nan 4.420 nan 0.000 0.217 238 P C 0.483 177.846 177.300 0.104 0.000 1.148 238 P CA 1.323 64.469 63.100 0.077 0.000 0.834 238 P CB 0.146 31.872 31.700 0.044 0.000 0.783 239 E N -1.441 118.817 120.200 0.097 0.000 2.472 239 E HA -0.197 4.153 4.350 -0.001 0.000 0.200 239 E C 1.565 178.269 176.600 0.173 0.000 1.046 239 E CA 0.302 56.763 56.400 0.103 0.000 0.871 239 E CB -0.959 28.784 29.700 0.071 0.000 0.806 239 E HN 0.166 nan 8.360 nan 0.000 0.533 240 F N 1.963 121.933 119.950 0.034 0.000 2.161 240 F HA -0.160 4.367 4.527 0.000 0.000 0.300 240 F C 1.950 177.785 175.800 0.058 0.000 1.089 240 F CA 0.788 58.819 58.000 0.052 0.000 1.282 240 F CB -0.406 38.640 39.000 0.077 0.000 1.010 240 F HN -0.102 nan 8.300 nan 0.000 0.485 241 V N 0.495 120.437 119.914 0.046 0.000 2.287 241 V HA -0.324 3.795 4.120 -0.001 0.000 0.248 241 V C 2.194 178.270 176.094 -0.031 0.000 1.053 241 V CA 2.301 64.568 62.300 -0.055 0.000 1.027 241 V CB -0.701 31.125 31.823 0.006 0.000 0.646 241 V HN 0.250 nan 8.190 nan 0.000 0.447 242 D N -0.202 120.214 120.400 0.025 0.000 2.178 242 D HA -0.098 4.542 4.640 -0.001 0.000 0.201 242 D C 2.029 178.367 176.300 0.062 0.000 0.980 242 D CA 1.269 55.293 54.000 0.040 0.000 0.842 242 D CB -0.073 40.754 40.800 0.045 0.000 0.948 242 D HN 0.437 nan 8.370 nan 0.000 0.472 243 I N 0.596 121.206 120.570 0.067 0.000 2.353 243 I HA -0.165 4.004 4.170 -0.001 0.000 0.248 243 I C 2.402 178.642 176.117 0.205 0.000 1.119 243 I CA 0.473 61.849 61.300 0.127 0.000 1.417 243 I CB -0.051 38.032 38.000 0.137 0.000 1.078 243 I HN -0.106 nan 8.210 nan 0.000 0.421 244 I N 1.096 121.662 120.570 -0.006 0.000 2.264 244 I HA -0.295 3.875 4.170 -0.001 0.000 0.248 244 I C 1.391 177.590 176.117 0.137 0.000 1.111 244 I CA 1.365 62.656 61.300 -0.016 0.000 1.382 244 I CB -0.316 37.526 38.000 -0.264 0.000 1.060 244 I HN 0.299 nan 8.210 nan 0.000 0.418 245 N N 0.656 119.409 118.700 0.088 0.000 2.314 245 N HA 0.164 4.903 4.740 -0.001 0.000 0.200 245 N C 1.536 177.132 175.510 0.143 0.000 1.135 245 N CA 0.539 53.651 53.050 0.104 0.000 0.835 245 N CB 0.328 38.839 38.487 0.040 0.000 0.989 245 N HN 0.237 nan 8.380 nan 0.000 0.478 246 A N 1.155 124.082 122.820 0.178 0.000 1.986 246 A HA -0.182 4.138 4.320 -0.001 0.000 0.220 246 A C 1.987 179.564 177.584 -0.011 0.000 1.171 246 A CA 1.407 53.532 52.037 0.146 0.000 0.640 246 A CB -0.176 19.047 19.000 0.371 0.000 0.811 246 A HN 0.216 nan 8.150 nan 0.000 0.451 247 K N -1.125 119.162 120.400 -0.188 0.000 2.426 247 K HA 0.082 4.402 4.320 -0.001 0.000 0.193 247 K C 0.159 176.495 176.600 -0.439 0.000 1.028 247 K CA 0.144 56.216 56.287 -0.359 0.000 1.047 247 K CB 0.039 32.174 32.500 -0.608 0.000 0.821 247 K HN 0.641 nan 8.250 nan 0.000 0.513 248 H N 0.000 119.015 119.070 -0.092 0.000 2.539 248 H HA 0.000 4.556 4.556 -0.001 0.000 0.296 248 H CA 0.000 56.015 56.048 -0.055 0.000 1.023 248 H CB 0.000 29.735 29.762 -0.046 0.000 1.292 248 H HN 0.000 nan 8.280 nan 0.000 0.496