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 1tpc_1_1 DATA FIRST_RESID 4 DATA SEQUENCE RKFFVGGNWK MNGDKKSLGE LIHTLNGAKL SADTEVVCGA PSIYLDFARQ DATA SEQUENCE KLDAKIGVAA QNCYKVPKGA FTGEISPAMI KDIGAAWVIL GHPERRHVFG DATA SEQUENCE ESDELIGQKV AHALAEGLGV IACIGEKLDE REAGITEKVV FEQTKAIADN DATA SEQUENCE VKDWSKVVLA YDPVWAIGTG 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 0.000 176.371 176.300 0.119 0.000 0.893 4 R CA 0.000 56.154 56.100 0.090 0.000 0.921 4 R CB 0.000 30.350 30.300 0.084 0.000 0.687 5 K N 3.298 123.778 120.400 0.134 0.000 2.416 5 K HA 0.114 4.434 4.320 0.000 0.000 0.283 5 K C -0.357 176.376 176.600 0.221 0.000 1.037 5 K CA -0.207 56.180 56.287 0.168 0.000 0.995 5 K CB 0.427 33.022 32.500 0.157 0.000 0.938 5 K HN 0.373 nan 8.250 nan 0.000 0.475 6 F N 5.349 125.332 119.950 0.056 0.000 2.608 6 F HA 0.070 4.598 4.527 0.001 0.000 0.380 6 F C -0.647 175.211 175.800 0.097 0.000 1.083 6 F CA 0.256 58.279 58.000 0.038 0.000 1.266 6 F CB 0.135 39.120 39.000 -0.024 0.000 1.076 6 F HN 0.437 nan 8.300 nan 0.000 0.574 7 F N 6.893 126.538 119.950 -0.508 0.000 2.477 7 F HA 0.602 5.129 4.527 0.001 0.000 0.335 7 F C -1.628 173.894 175.800 -0.463 0.000 1.130 7 F CA -0.959 56.818 58.000 -0.371 0.000 0.948 7 F CB 1.125 39.972 39.000 -0.255 0.000 1.154 7 F HN 0.114 nan 8.300 nan 0.000 0.439 8 V N 5.677 125.195 119.914 -0.661 0.000 2.407 8 V HA 0.638 4.758 4.120 0.000 0.000 0.291 8 V C 0.152 176.017 176.094 -0.381 0.000 1.018 8 V CA -0.630 61.468 62.300 -0.336 0.000 0.842 8 V CB 1.378 33.100 31.823 -0.168 0.000 0.996 8 V HN 0.965 nan 8.190 nan 0.000 0.426 9 G N 2.971 111.710 108.800 -0.102 0.000 2.368 9 G HA2 0.597 4.557 3.960 0.000 0.000 0.320 9 G HA3 0.597 4.557 3.960 0.000 0.000 0.320 9 G C 0.007 174.942 174.900 0.059 0.000 1.158 9 G CA -0.419 44.640 45.100 -0.068 0.000 0.912 9 G HN 0.945 nan 8.290 nan 0.000 0.456 10 G N 0.935 109.712 108.800 -0.037 0.000 2.335 10 G HA2 0.389 4.350 3.960 0.000 0.000 0.316 10 G HA3 0.389 4.350 3.960 0.000 0.000 0.316 10 G C -0.492 174.203 174.900 -0.341 0.000 1.129 10 G CA -0.602 44.325 45.100 -0.289 0.000 0.899 10 G HN 0.532 nan 8.290 nan 0.000 0.448 11 N N 2.431 121.009 118.700 -0.203 0.000 2.609 11 N HA 0.142 4.883 4.740 0.000 0.000 0.234 11 N C 0.735 176.241 175.510 -0.006 0.000 1.001 11 N CA -1.130 51.820 53.050 -0.166 0.000 0.926 11 N CB 0.427 38.845 38.487 -0.116 0.000 1.130 11 N HN 0.529 nan 8.380 nan 0.000 0.510 12 W N 3.419 124.642 121.300 -0.129 0.000 2.468 12 W HA 0.007 4.668 4.660 0.001 0.000 0.262 12 W C 1.076 177.551 176.519 -0.074 0.000 1.241 12 W CA -0.114 57.169 57.345 -0.103 0.000 1.232 12 W CB -0.710 28.707 29.460 -0.071 0.000 1.124 12 W HN 0.509 nan 8.180 nan 0.000 0.597 13 K N -1.316 119.141 120.400 0.096 0.000 1.987 13 K HA -0.336 3.984 4.320 0.000 0.000 0.206 13 K C 0.403 177.053 176.600 0.084 0.000 1.587 13 K CA 1.396 57.698 56.287 0.025 0.000 0.589 13 K CB -1.576 30.919 32.500 -0.008 0.000 0.682 13 K HN 0.036 nan 8.250 nan 0.000 0.876 14 M N 2.631 122.273 119.600 0.070 0.000 3.347 14 M HA 0.129 4.609 4.480 0.000 0.000 0.260 14 M C -1.148 175.201 176.300 0.082 0.000 1.362 14 M CA 0.050 55.399 55.300 0.082 0.000 1.497 14 M CB -0.349 32.289 32.600 0.065 0.000 1.080 14 M HN 0.300 nan 8.290 nan 0.000 0.592 15 N N 1.263 120.027 118.700 0.105 0.000 2.396 15 N HA 0.756 5.497 4.740 0.000 0.000 0.275 15 N C -0.796 174.733 175.510 0.032 0.000 1.218 15 N CA -0.096 52.983 53.050 0.048 0.000 0.812 15 N CB 2.320 40.808 38.487 0.001 0.000 1.592 15 N HN 0.628 nan 8.380 nan 0.000 0.480 16 G N 1.013 109.786 108.800 -0.045 0.000 2.570 16 G HA2 0.093 4.053 3.960 0.000 0.000 0.686 16 G HA3 0.093 4.053 3.960 0.000 0.000 0.686 16 G C -1.886 172.909 174.900 -0.174 0.000 1.257 16 G CA -0.598 44.401 45.100 -0.169 0.000 0.846 16 G HN 0.854 nan 8.290 nan 0.000 0.627 17 D N -1.494 118.693 120.400 -0.354 0.000 2.664 17 D HA 0.543 5.184 4.640 0.000 0.000 0.292 17 D C 0.916 176.860 176.300 -0.593 0.000 1.214 17 D CA -0.786 53.000 54.000 -0.356 0.000 0.932 17 D CB 0.638 41.363 40.800 -0.125 0.000 1.420 17 D HN 0.496 nan 8.370 nan 0.000 0.471 18 K N -0.484 119.594 120.400 -0.536 0.000 2.217 18 K HA -0.071 4.249 4.320 0.000 0.000 0.202 18 K C 1.652 178.087 176.600 -0.274 0.000 1.051 18 K CA 0.658 56.556 56.287 -0.649 0.000 0.952 18 K CB 0.125 32.185 32.500 -0.732 0.000 0.736 18 K HN 0.342 nan 8.250 nan 0.000 0.453 19 K N 1.320 121.602 120.400 -0.198 0.000 2.007 19 K HA -0.124 4.196 4.320 0.000 0.000 0.206 19 K C 2.299 178.837 176.600 -0.103 0.000 1.047 19 K CA 1.857 58.081 56.287 -0.104 0.000 0.937 19 K CB -0.020 32.426 32.500 -0.090 0.000 0.718 19 K HN 0.128 nan 8.250 nan 0.000 0.438 20 S N 0.886 116.496 115.700 -0.150 0.000 2.387 20 S HA -0.054 4.417 4.470 0.000 0.000 0.226 20 S C 2.167 176.640 174.600 -0.212 0.000 1.026 20 S CA 0.567 58.668 58.200 -0.165 0.000 0.972 20 S CB -0.479 62.618 63.200 -0.172 0.000 0.814 20 S HN 0.314 nan 8.310 nan 0.000 0.477 21 L N 1.374 122.441 121.223 -0.261 0.000 2.141 21 L HA 0.054 4.394 4.340 0.000 0.000 0.209 21 L C 2.967 179.801 176.870 -0.060 0.000 1.094 21 L CA 1.085 55.749 54.840 -0.292 0.000 0.763 21 L CB -1.226 40.655 42.059 -0.297 0.000 0.908 21 L HN 0.539 nan 8.230 nan 0.000 0.437 22 G N 0.035 108.885 108.800 0.084 0.000 2.421 22 G HA2 -0.235 3.725 3.960 0.000 0.000 0.216 22 G HA3 -0.235 3.725 3.960 0.000 0.000 0.216 22 G C 1.392 176.331 174.900 0.066 0.000 1.171 22 G CA 0.602 45.802 45.100 0.167 0.000 0.775 22 G HN 0.425 nan 8.290 nan 0.000 0.543 23 E N 0.079 120.275 120.200 -0.006 0.000 2.031 23 E HA -0.085 4.265 4.350 0.000 0.000 0.193 23 E C 2.430 179.033 176.600 0.005 0.000 0.994 23 E CA 0.773 57.156 56.400 -0.027 0.000 0.800 23 E CB -0.301 29.355 29.700 -0.074 0.000 0.752 23 E HN 0.402 nan 8.360 nan 0.000 0.447 24 L N 1.147 122.329 121.223 -0.068 0.000 2.012 24 L HA -0.224 4.116 4.340 0.000 0.000 0.210 24 L C 2.341 179.215 176.870 0.006 0.000 1.073 24 L CA 1.459 56.246 54.840 -0.089 0.000 0.748 24 L CB -0.172 41.714 42.059 -0.289 0.000 0.891 24 L HN 0.164 nan 8.230 nan 0.000 0.431 25 I N -0.678 119.902 120.570 0.016 0.000 2.286 25 I HA -0.351 3.819 4.170 0.000 0.000 0.248 25 I C 2.451 178.623 176.117 0.091 0.000 1.115 25 I CA 1.543 62.892 61.300 0.082 0.000 1.392 25 I CB -0.423 37.608 38.000 0.052 0.000 1.065 25 I HN 0.441 nan 8.210 nan 0.000 0.418 26 H N 0.621 119.691 119.070 0.001 0.000 2.319 26 H HA -0.181 4.375 4.556 0.000 0.000 0.299 26 H C 2.268 177.603 175.328 0.013 0.000 1.092 26 H CA 2.420 58.470 56.048 0.003 0.000 1.302 26 H CB 0.029 29.791 29.762 -0.001 0.000 1.373 26 H HN 0.151 nan 8.280 nan 0.000 0.497 27 T N 0.945 115.614 114.554 0.191 0.000 2.652 27 T HA -0.159 4.191 4.350 0.000 0.000 0.267 27 T C 2.218 176.964 174.700 0.077 0.000 1.039 27 T CA 1.419 63.597 62.100 0.129 0.000 1.153 27 T CB -0.384 68.546 68.868 0.103 0.000 0.863 27 T HN 0.252 nan 8.240 nan 0.000 0.428 28 L N 1.102 122.381 121.223 0.094 0.000 2.079 28 L HA -0.149 4.191 4.340 0.000 0.000 0.210 28 L C 2.492 179.387 176.870 0.042 0.000 1.081 28 L CA 1.135 56.033 54.840 0.097 0.000 0.752 28 L CB -0.546 41.612 42.059 0.165 0.000 0.896 28 L HN 0.263 nan 8.230 nan 0.000 0.433 29 N N 0.005 118.707 118.700 0.004 0.000 2.270 29 N HA -0.091 4.649 4.740 0.000 0.000 0.181 29 N C 1.728 177.203 175.510 -0.057 0.000 1.016 29 N CA 1.379 54.406 53.050 -0.039 0.000 0.870 29 N CB -0.287 38.148 38.487 -0.087 0.000 0.979 29 N HN 0.319 nan 8.380 nan 0.000 0.431 30 G N -0.257 108.503 108.800 -0.067 0.000 2.683 30 G HA2 0.255 4.215 3.960 0.000 0.000 0.213 30 G HA3 0.255 4.215 3.960 0.000 0.000 0.213 30 G C 0.571 175.461 174.900 -0.017 0.000 1.142 30 G CA 0.381 45.448 45.100 -0.054 0.000 0.793 30 G HN 0.423 nan 8.290 nan 0.000 0.534 31 A N 0.888 123.707 122.820 -0.001 0.000 2.386 31 A HA 0.504 4.824 4.320 0.000 0.000 0.246 31 A C 0.660 178.241 177.584 -0.004 0.000 1.089 31 A CA -0.350 51.689 52.037 0.004 0.000 0.790 31 A CB 0.343 19.351 19.000 0.014 0.000 1.042 31 A HN 0.230 nan 8.150 nan 0.000 0.497 32 K N 2.209 122.606 120.400 -0.005 0.000 2.184 32 K HA 0.377 4.697 4.320 0.000 0.000 0.259 32 K C -1.321 175.277 176.600 -0.005 0.000 1.119 32 K CA 0.297 56.578 56.287 -0.010 0.000 0.991 32 K CB -0.305 32.187 32.500 -0.014 0.000 1.522 32 K HN 0.488 nan 8.250 nan 0.000 0.405 33 L N 1.510 122.732 121.223 -0.002 0.000 2.295 33 L HA 0.220 4.560 4.340 0.000 0.000 0.285 33 L C 0.734 177.625 176.870 0.034 0.000 1.035 33 L CA -0.965 53.880 54.840 0.009 0.000 0.806 33 L CB 1.652 43.705 42.059 -0.011 0.000 1.214 33 L HN 0.584 nan 8.230 nan 0.000 0.426 34 S N 2.024 117.780 115.700 0.094 0.000 2.561 34 S HA 0.019 4.489 4.470 0.000 0.000 0.294 34 S C 1.221 175.879 174.600 0.096 0.000 1.294 34 S CA 0.185 58.481 58.200 0.161 0.000 1.055 34 S CB 0.977 64.392 63.200 0.359 0.000 0.819 34 S HN 0.746 nan 8.310 nan 0.000 0.503 35 A N 3.496 126.361 122.820 0.075 0.000 2.167 35 A HA 0.078 4.399 4.320 0.000 0.000 0.214 35 A C 1.372 179.000 177.584 0.074 0.000 1.151 35 A CA 0.968 53.038 52.037 0.055 0.000 0.735 35 A CB -0.211 18.811 19.000 0.036 0.000 0.802 35 A HN 0.862 nan 8.150 nan 0.000 0.467 36 D N -0.707 119.758 120.400 0.108 0.000 2.369 36 D HA 0.088 4.728 4.640 0.000 0.000 0.211 36 D C -0.128 176.251 176.300 0.132 0.000 1.077 36 D CA 0.549 54.614 54.000 0.109 0.000 0.842 36 D CB 0.381 41.243 40.800 0.104 0.000 0.947 36 D HN 0.191 nan 8.370 nan 0.000 0.509 37 T N 0.695 115.327 114.554 0.130 0.000 2.829 37 T HA 0.236 4.586 4.350 0.000 0.000 0.282 37 T C -0.053 174.668 174.700 0.034 0.000 0.990 37 T CA -0.598 61.589 62.100 0.146 0.000 1.028 37 T CB 2.428 71.399 68.868 0.172 0.000 0.951 37 T HN -0.072 nan 8.240 nan 0.000 0.460 38 E N 2.868 123.057 120.200 -0.019 0.000 2.130 38 E HA 0.427 4.777 4.350 0.000 0.000 0.284 38 E C -1.098 175.272 176.600 -0.382 0.000 1.018 38 E CA -0.570 55.760 56.400 -0.117 0.000 0.817 38 E CB 0.530 30.227 29.700 -0.005 0.000 1.078 38 E HN 0.292 nan 8.360 nan 0.000 0.396 39 V N 5.113 124.849 119.914 -0.296 0.000 2.459 39 V HA 0.422 4.542 4.120 0.000 0.000 0.295 39 V C -0.420 175.473 176.094 -0.336 0.000 1.029 39 V CA -0.764 61.338 62.300 -0.330 0.000 0.874 39 V CB 1.667 33.401 31.823 -0.148 0.000 0.985 39 V HN 0.516 nan 8.190 nan 0.000 0.438 40 V N 3.134 122.789 119.914 -0.431 0.000 2.686 40 V HA 0.454 4.574 4.120 0.000 0.000 0.306 40 V C -0.491 175.446 176.094 -0.262 0.000 1.065 40 V CA -0.499 61.585 62.300 -0.360 0.000 0.894 40 V CB 2.023 33.467 31.823 -0.632 0.000 1.004 40 V HN 0.976 nan 8.190 nan 0.000 0.424 41 C N 3.053 122.188 119.300 -0.276 0.000 2.351 41 C HA 0.797 5.257 4.460 0.000 0.000 0.326 41 C C 0.906 175.513 174.990 -0.639 0.000 1.272 41 C CA -0.738 57.957 59.018 -0.537 0.000 1.650 41 C CB 0.899 28.226 27.740 -0.687 0.000 2.257 41 C HN 1.096 nan 8.230 nan 0.000 0.505 42 G N 1.997 110.353 108.800 -0.740 0.000 2.504 42 G HA2 0.585 4.545 3.960 0.000 0.000 0.326 42 G HA3 0.585 4.545 3.960 0.000 0.000 0.326 42 G C -0.161 174.385 174.900 -0.591 0.000 1.073 42 G CA 0.026 44.827 45.100 -0.498 0.000 1.030 42 G HN 1.139 nan 8.290 nan 0.000 0.448 43 A N 4.555 127.139 122.820 -0.393 0.000 2.306 43 A HA 0.900 5.220 4.320 0.000 0.000 0.330 43 A C -2.391 175.261 177.584 0.112 0.000 1.146 43 A CA -1.636 50.376 52.037 -0.042 0.000 0.827 43 A CB 1.120 20.136 19.000 0.027 0.000 1.178 43 A HN 0.479 nan 8.150 nan 0.000 0.490 44 P HA -0.005 nan 4.420 nan 0.000 0.265 44 P C 1.043 178.398 177.300 0.091 0.000 1.187 44 P CA 0.673 63.869 63.100 0.159 0.000 0.766 44 P CB 0.629 32.479 31.700 0.250 0.000 0.820 45 S N 3.179 118.883 115.700 0.007 0.000 2.365 45 S HA -0.254 4.216 4.470 0.000 0.000 0.225 45 S C 1.878 176.447 174.600 -0.052 0.000 1.039 45 S CA 1.260 59.451 58.200 -0.015 0.000 1.033 45 S CB -1.499 61.679 63.200 -0.036 0.000 0.887 45 S HN 0.503 nan 8.310 nan 0.000 0.447 46 I N -0.051 120.422 120.570 -0.162 0.000 2.399 46 I HA -0.206 3.964 4.170 0.000 0.000 0.254 46 I C 1.089 176.986 176.117 -0.367 0.000 1.146 46 I CA 1.449 62.553 61.300 -0.327 0.000 1.412 46 I CB -0.037 37.663 38.000 -0.500 0.000 1.076 46 I HN 0.289 nan 8.210 nan 0.000 0.432 47 Y N -0.544 119.816 120.300 0.101 0.000 2.555 47 Y HA 0.239 4.789 4.550 0.000 0.000 0.259 47 Y C 1.610 177.642 175.900 0.221 0.000 1.179 47 Y CA -0.309 57.903 58.100 0.187 0.000 1.230 47 Y CB -0.304 38.307 38.460 0.253 0.000 1.146 47 Y HN 0.043 nan 8.280 nan 0.000 0.526 48 L N -0.227 121.125 121.223 0.216 0.000 2.046 48 L HA -0.214 4.126 4.340 0.000 0.000 0.208 48 L C 2.251 179.220 176.870 0.166 0.000 1.077 48 L CA 1.755 56.694 54.840 0.165 0.000 0.747 48 L CB -0.188 41.921 42.059 0.083 0.000 0.896 48 L HN 0.166 nan 8.230 nan 0.000 0.432 49 D N -0.168 120.332 120.400 0.167 0.000 2.117 49 D HA -0.241 4.400 4.640 0.000 0.000 0.198 49 D C 2.031 178.451 176.300 0.199 0.000 0.982 49 D CA 1.038 55.125 54.000 0.146 0.000 0.828 49 D CB -0.038 40.838 40.800 0.127 0.000 0.967 49 D HN 0.207 nan 8.370 nan 0.000 0.464 50 F N 1.383 121.412 119.950 0.133 0.000 2.095 50 F HA -0.176 4.351 4.527 -0.000 0.000 0.298 50 F C 2.138 178.021 175.800 0.138 0.000 1.104 50 F CA 2.159 60.244 58.000 0.141 0.000 1.232 50 F CB -0.664 38.455 39.000 0.199 0.000 0.987 50 F HN 0.003 nan 8.300 nan 0.000 0.475 51 A N 0.432 123.337 122.820 0.143 0.000 1.883 51 A HA -0.249 4.071 4.320 0.000 0.000 0.217 51 A C 2.229 179.806 177.584 -0.012 0.000 1.186 51 A CA 2.040 54.115 52.037 0.063 0.000 0.624 51 A CB -0.884 18.257 19.000 0.235 0.000 0.822 51 A HN 0.433 nan 8.150 nan 0.000 0.444 52 R N -0.152 120.362 120.500 0.024 0.000 2.096 52 R HA -0.114 4.226 4.340 0.000 0.000 0.235 52 R C 2.217 178.505 176.300 -0.021 0.000 1.127 52 R CA 2.127 58.233 56.100 0.010 0.000 0.968 52 R CB -0.638 29.680 30.300 0.030 0.000 0.861 52 R HN 0.697 nan 8.270 nan 0.000 0.440 53 Q N -0.499 119.277 119.800 -0.041 0.000 2.079 53 Q HA -0.093 4.248 4.340 0.000 0.000 0.200 53 Q C 1.657 177.590 176.000 -0.112 0.000 0.974 53 Q CA 1.414 57.183 55.803 -0.057 0.000 0.840 53 Q CB 0.081 28.798 28.738 -0.035 0.000 0.898 53 Q HN 0.079 nan 8.270 nan 0.000 0.430 54 K N 0.306 120.569 120.400 -0.228 0.000 2.076 54 K HA 0.064 4.384 4.320 0.000 0.000 0.204 54 K C 0.748 177.274 176.600 -0.123 0.000 1.051 54 K CA 0.418 56.559 56.287 -0.243 0.000 0.949 54 K CB -0.319 31.888 32.500 -0.488 0.000 0.726 54 K HN 0.171 nan 8.250 nan 0.000 0.443 55 L N 2.602 123.779 121.223 -0.076 0.000 2.456 55 L HA -0.009 4.331 4.340 0.000 0.000 0.272 55 L C 0.871 177.733 176.870 -0.013 0.000 1.189 55 L CA -0.180 54.652 54.840 -0.013 0.000 0.846 55 L CB 0.270 42.346 42.059 0.029 0.000 1.111 55 L HN 0.217 nan 8.230 nan 0.000 0.475 56 D N 1.893 122.290 120.400 -0.006 0.000 2.478 56 D HA -0.055 4.585 4.640 0.000 0.000 0.234 56 D C 0.769 177.072 176.300 0.006 0.000 1.154 56 D CA 0.480 54.477 54.000 -0.006 0.000 0.874 56 D CB 1.425 42.222 40.800 -0.004 0.000 1.198 56 D HN 0.667 nan 8.370 nan 0.000 0.455 57 A N 4.469 127.292 122.820 0.006 0.000 2.070 57 A HA -0.206 4.115 4.320 0.000 0.000 0.220 57 A C 2.009 179.608 177.584 0.025 0.000 1.159 57 A CA 1.635 53.681 52.037 0.015 0.000 0.656 57 A CB -0.400 18.608 19.000 0.013 0.000 0.800 57 A HN 0.770 nan 8.150 nan 0.000 0.453 58 K N -0.515 119.897 120.400 0.020 0.000 2.365 58 K HA 0.061 4.382 4.320 0.000 0.000 0.199 58 K C 0.065 176.680 176.600 0.024 0.000 1.045 58 K CA 0.539 56.840 56.287 0.024 0.000 0.962 58 K CB -0.277 32.232 32.500 0.016 0.000 0.759 58 K HN 0.444 nan 8.250 nan 0.000 0.469 59 I N 1.945 122.528 120.570 0.022 0.000 2.392 59 I HA 0.225 4.395 4.170 0.000 0.000 0.295 59 I C 0.493 176.628 176.117 0.030 0.000 0.985 59 I CA -0.877 60.432 61.300 0.015 0.000 1.221 59 I CB 1.812 39.826 38.000 0.024 0.000 1.366 59 I HN 0.101 nan 8.210 nan 0.000 0.467 60 G N 4.854 113.670 108.800 0.027 0.000 2.476 60 G HA2 0.583 4.543 3.960 0.000 0.000 0.286 60 G HA3 0.583 4.543 3.960 0.000 0.000 0.286 60 G C -0.817 174.108 174.900 0.041 0.000 1.177 60 G CA -0.331 44.832 45.100 0.106 0.000 0.870 60 G HN 0.363 nan 8.290 nan 0.000 0.528 61 V N 0.247 120.222 119.914 0.101 0.000 2.604 61 V HA 0.753 4.873 4.120 0.000 0.000 0.305 61 V C 0.301 176.452 176.094 0.096 0.000 1.043 61 V CA -0.665 61.643 62.300 0.013 0.000 0.888 61 V CB 1.270 33.096 31.823 0.005 0.000 0.995 61 V HN 1.137 nan 8.190 nan 0.000 0.429 62 A N 3.168 125.988 122.820 0.000 0.000 2.380 62 A HA 0.967 5.287 4.320 0.000 0.000 0.315 62 A C -0.033 177.552 177.584 0.001 0.000 1.101 62 A CA -0.346 51.744 52.037 0.088 0.000 0.771 62 A CB 1.604 20.654 19.000 0.082 0.000 1.287 62 A HN 1.338 nan 8.150 nan 0.000 0.436 63 A N 0.319 123.161 122.820 0.036 0.000 2.322 63 A HA 0.491 4.811 4.320 0.000 0.000 0.269 63 A C 0.544 178.124 177.584 -0.007 0.000 1.094 63 A CA -0.281 51.761 52.037 0.008 0.000 0.807 63 A CB 0.214 19.225 19.000 0.018 0.000 1.047 63 A HN 0.878 nan 8.150 nan 0.000 0.487 64 Q N -0.165 119.619 119.800 -0.027 0.000 2.425 64 Q HA 0.070 4.410 4.340 0.000 0.000 0.204 64 Q C -0.191 175.792 176.000 -0.028 0.000 0.933 64 Q CA 0.499 56.275 55.803 -0.044 0.000 0.939 64 Q CB 0.143 28.841 28.738 -0.066 0.000 1.044 64 Q HN 0.740 nan 8.270 nan 0.000 0.513 65 N N -1.127 117.565 118.700 -0.014 0.000 4.046 65 N HA 0.205 4.945 4.740 0.000 0.000 0.217 65 N C -1.960 173.553 175.510 0.005 0.000 1.317 65 N CA -0.493 52.552 53.050 -0.008 0.000 0.871 65 N CB 0.945 39.413 38.487 -0.032 0.000 1.461 65 N HN 0.124 nan 8.380 nan 0.000 0.489 66 C N -1.144 118.169 119.300 0.021 0.000 3.295 66 C HA 0.754 5.214 4.460 0.000 0.000 0.341 66 C C -1.280 173.767 174.990 0.094 0.000 1.418 66 C CA -1.008 58.040 59.018 0.050 0.000 1.240 66 C CB 0.300 28.065 27.740 0.041 0.000 1.562 66 C HN 0.713 nan 8.230 nan 0.000 0.457 67 Y N 1.371 121.642 120.300 -0.049 0.000 2.618 67 Y HA 0.622 5.173 4.550 0.001 0.000 0.326 67 Y C 1.383 177.236 175.900 -0.079 0.000 1.168 67 Y CA -0.629 57.401 58.100 -0.117 0.000 1.269 67 Y CB 1.409 39.746 38.460 -0.205 0.000 1.388 67 Y HN 0.842 nan 8.280 nan 0.000 0.528 68 K N 0.785 120.661 120.400 -0.874 0.000 2.410 68 K HA 0.381 4.701 4.320 0.000 0.000 0.200 68 K C -0.873 175.226 176.600 -0.836 0.000 1.023 68 K CA 0.239 56.149 56.287 -0.629 0.000 1.149 68 K CB -0.232 31.840 32.500 -0.715 0.000 0.859 68 K HN 0.264 nan 8.250 nan 0.000 0.514 69 V N -3.680 115.875 119.914 -0.598 0.000 3.130 69 V HA 0.425 4.545 4.120 0.000 0.000 0.310 69 V C -2.393 173.623 176.094 -0.129 0.000 1.158 69 V CA -2.168 59.806 62.300 -0.543 0.000 1.029 69 V CB 1.947 33.645 31.823 -0.209 0.000 1.057 69 V HN -0.197 nan 8.190 nan 0.000 0.436 70 P HA 0.081 nan 4.420 nan 0.000 0.222 70 P C -0.065 177.311 177.300 0.126 0.000 1.153 70 P CA 1.162 64.358 63.100 0.161 0.000 0.798 70 P CB 0.075 31.869 31.700 0.158 0.000 0.796 71 K N -3.056 117.422 120.400 0.130 0.000 2.617 71 K HA 0.640 4.960 4.320 0.000 0.000 0.293 71 K C -0.747 175.975 176.600 0.204 0.000 1.034 71 K CA -0.728 55.644 56.287 0.142 0.000 0.884 71 K CB 1.233 33.785 32.500 0.087 0.000 1.541 71 K HN 0.061 nan 8.250 nan 0.000 0.409 72 G N -0.678 108.216 108.800 0.157 0.000 2.359 72 G HA2 0.342 4.302 3.960 0.000 0.000 0.303 72 G HA3 0.342 4.302 3.960 0.000 0.000 0.303 72 G C -1.492 173.339 174.900 -0.114 0.000 1.293 72 G CA -0.491 44.661 45.100 0.087 0.000 0.964 72 G HN 0.905 nan 8.290 nan 0.000 0.531 73 A N -0.002 122.514 122.820 -0.507 0.000 3.056 73 A HA 0.679 4.999 4.320 0.000 0.000 0.274 73 A C -0.615 176.346 177.584 -1.038 0.000 1.661 73 A CA -0.072 51.603 52.037 -0.604 0.000 1.363 73 A CB -1.081 17.643 19.000 -0.459 0.000 1.139 73 A HN 1.004 nan 8.150 nan 0.000 0.598 74 F N 0.444 120.314 119.950 -0.134 0.000 2.686 74 F HA 0.222 4.748 4.527 -0.001 0.000 0.365 74 F C 0.640 176.331 175.800 -0.181 0.000 1.196 74 F CA -0.608 57.250 58.000 -0.235 0.000 1.198 74 F CB 0.871 39.608 39.000 -0.438 0.000 1.454 74 F HN 0.134 nan 8.300 nan 0.000 0.539 75 T N 1.481 115.999 114.554 -0.059 0.000 2.831 75 T HA 0.365 4.716 4.350 0.000 0.000 0.291 75 T C 1.131 175.804 174.700 -0.045 0.000 0.981 75 T CA 1.516 63.584 62.100 -0.052 0.000 1.174 75 T CB 0.400 69.231 68.868 -0.063 0.000 0.929 75 T HN 1.010 nan 8.240 nan 0.000 0.532 76 G N 3.114 111.888 108.800 -0.042 0.000 2.194 76 G HA2 -0.163 3.797 3.960 0.000 0.000 0.236 76 G HA3 -0.163 3.797 3.960 0.000 0.000 0.236 76 G C -0.048 174.817 174.900 -0.058 0.000 0.987 76 G CA -0.408 44.660 45.100 -0.054 0.000 0.635 76 G HN 0.613 nan 8.290 nan 0.000 0.520 77 E N 0.210 120.382 120.200 -0.047 0.000 2.232 77 E HA 0.728 5.078 4.350 0.000 0.000 0.264 77 E C 0.438 177.043 176.600 0.009 0.000 0.973 77 E CA -0.493 55.885 56.400 -0.037 0.000 0.849 77 E CB 2.070 31.704 29.700 -0.110 0.000 1.198 77 E HN 0.812 nan 8.360 nan 0.000 0.407 78 I N -2.200 118.388 120.570 0.030 0.000 2.689 78 I HA 0.558 4.728 4.170 0.000 0.000 0.299 78 I C -0.128 176.038 176.117 0.080 0.000 1.059 78 I CA -0.817 60.510 61.300 0.044 0.000 1.055 78 I CB 2.163 40.175 38.000 0.021 0.000 1.243 78 I HN 0.364 nan 8.210 nan 0.000 0.425 79 S N 2.615 118.366 115.700 0.085 0.000 2.718 79 S HA 0.633 5.103 4.470 0.000 0.000 0.300 79 S C -2.205 172.434 174.600 0.065 0.000 1.117 79 S CA -1.490 56.779 58.200 0.114 0.000 1.002 79 S CB 1.564 64.854 63.200 0.150 0.000 1.092 79 S HN 0.537 nan 8.310 nan 0.000 0.542 80 P HA -0.036 nan 4.420 nan 0.000 0.218 80 P C 1.465 178.743 177.300 -0.036 0.000 1.148 80 P CA 1.789 64.861 63.100 -0.046 0.000 0.822 80 P CB -0.195 31.388 31.700 -0.195 0.000 0.784 81 A N -0.973 121.850 122.820 0.004 0.000 1.933 81 A HA -0.191 4.129 4.320 0.000 0.000 0.218 81 A C 2.099 179.687 177.584 0.007 0.000 1.175 81 A CA 1.812 53.851 52.037 0.003 0.000 0.628 81 A CB -1.346 17.672 19.000 0.031 0.000 0.814 81 A HN 0.129 nan 8.150 nan 0.000 0.444 82 M N -0.647 118.965 119.600 0.021 0.000 2.132 82 M HA -0.036 4.444 4.480 0.000 0.000 0.263 82 M C 2.042 178.349 176.300 0.011 0.000 1.065 82 M CA 1.346 56.658 55.300 0.019 0.000 1.122 82 M CB -0.575 32.041 32.600 0.026 0.000 1.365 82 M HN 0.347 nan 8.290 nan 0.000 0.411 83 I N 0.436 121.010 120.570 0.006 0.000 2.118 83 I HA -0.330 3.840 4.170 0.000 0.000 0.241 83 I C 2.473 178.586 176.117 -0.007 0.000 1.070 83 I CA 1.601 62.902 61.300 0.002 0.000 1.327 83 I CB -0.476 37.521 38.000 -0.004 0.000 1.034 83 I HN 0.279 nan 8.210 nan 0.000 0.405 84 K N 0.398 120.784 120.400 -0.024 0.000 2.057 84 K HA -0.259 4.061 4.320 0.000 0.000 0.207 84 K C 1.810 178.400 176.600 -0.015 0.000 1.049 84 K CA 1.989 58.256 56.287 -0.033 0.000 0.931 84 K CB -0.233 32.239 32.500 -0.046 0.000 0.714 84 K HN 0.235 nan 8.250 nan 0.000 0.440 85 D N 1.034 121.430 120.400 -0.006 0.000 2.123 85 D HA -0.184 4.457 4.640 0.000 0.000 0.196 85 D C 1.627 177.932 176.300 0.009 0.000 0.992 85 D CA 1.266 55.267 54.000 0.002 0.000 0.833 85 D CB -0.038 40.767 40.800 0.008 0.000 0.954 85 D HN 0.374 nan 8.370 nan 0.000 0.455 86 I N -3.739 116.840 120.570 0.014 0.000 3.291 86 I HA 0.219 4.389 4.170 0.000 0.000 0.279 86 I C 1.413 177.543 176.117 0.022 0.000 1.294 86 I CA 1.112 62.427 61.300 0.024 0.000 1.428 86 I CB -0.182 37.840 38.000 0.037 0.000 1.070 86 I HN 0.215 nan 8.210 nan 0.000 0.478 87 G N 1.332 110.139 108.800 0.012 0.000 2.179 87 G HA2 -0.157 3.804 3.960 0.000 0.000 0.220 87 G HA3 -0.157 3.804 3.960 0.000 0.000 0.220 87 G C 0.371 175.280 174.900 0.015 0.000 0.990 87 G CA -0.014 45.092 45.100 0.010 0.000 0.646 87 G HN 0.902 nan 8.290 nan 0.000 0.517 88 A N -0.098 122.732 122.820 0.017 0.000 2.351 88 A HA 0.878 5.198 4.320 0.000 0.000 0.257 88 A C 1.248 178.833 177.584 0.002 0.000 1.087 88 A CA 0.822 52.879 52.037 0.034 0.000 0.798 88 A CB 1.123 20.149 19.000 0.043 0.000 1.033 88 A HN 1.742 nan 8.150 nan 0.000 0.488 89 A N 0.433 123.267 122.820 0.023 0.000 2.419 89 A HA 0.483 4.803 4.320 0.000 0.000 0.233 89 A C -0.196 177.146 177.584 -0.404 0.000 1.217 89 A CA -0.089 51.839 52.037 -0.180 0.000 0.944 89 A CB 0.164 19.058 19.000 -0.178 0.000 1.025 89 A HN 0.763 nan 8.150 nan 0.000 0.524 90 W N -2.715 118.576 121.300 -0.014 0.000 3.029 90 W HA 0.623 5.284 4.660 0.002 0.000 0.339 90 W C -0.787 175.715 176.519 -0.028 0.000 1.198 90 W CA -0.697 56.642 57.345 -0.010 0.000 1.148 90 W CB 1.713 31.189 29.460 0.026 0.000 1.451 90 W HN -0.040 nan 8.180 nan 0.000 0.564 91 V N 3.191 123.254 119.914 0.249 0.000 2.841 91 V HA 0.571 4.692 4.120 0.000 0.000 0.310 91 V C -1.019 175.156 176.094 0.135 0.000 1.090 91 V CA -1.093 61.283 62.300 0.127 0.000 0.930 91 V CB 1.739 33.587 31.823 0.042 0.000 1.014 91 V HN 0.467 nan 8.190 nan 0.000 0.425 92 I N 7.004 127.621 120.570 0.079 0.000 2.315 92 I HA 0.442 4.612 4.170 0.000 0.000 0.291 92 I C -0.525 175.619 176.117 0.046 0.000 1.006 92 I CA -0.175 61.162 61.300 0.061 0.000 1.265 92 I CB 1.174 39.195 38.000 0.036 0.000 1.387 92 I HN 0.373 nan 8.210 nan 0.000 0.475 93 L N 4.978 126.225 121.223 0.040 0.000 2.370 93 L HA 0.578 4.918 4.340 0.000 0.000 0.266 93 L C 0.918 177.801 176.870 0.021 0.000 1.002 93 L CA -0.516 54.337 54.840 0.021 0.000 0.818 93 L CB 1.939 43.994 42.059 -0.006 0.000 1.325 93 L HN 0.849 nan 8.230 nan 0.000 0.418 94 G N 0.117 108.927 108.800 0.018 0.000 2.162 94 G HA2 -0.277 3.683 3.960 0.000 0.000 0.260 94 G HA3 -0.277 3.683 3.960 0.000 0.000 0.260 94 G C 0.403 175.309 174.900 0.010 0.000 0.976 94 G CA 0.190 45.288 45.100 -0.003 0.000 0.655 94 G HN 0.786 nan 8.290 nan 0.000 0.533 95 H N 1.633 120.687 119.070 -0.025 0.000 3.038 95 H HA 0.070 4.626 4.556 -0.000 0.000 0.338 95 H C -0.739 174.577 175.328 -0.021 0.000 1.041 95 H CA 0.156 56.191 56.048 -0.022 0.000 1.394 95 H CB 1.073 30.831 29.762 -0.006 0.000 1.357 95 H HN 0.105 nan 8.280 nan 0.000 0.600 96 P HA -0.142 nan 4.420 nan 0.000 0.217 96 P C 0.908 178.277 177.300 0.116 0.000 1.148 96 P CA 1.518 64.562 63.100 -0.092 0.000 0.828 96 P CB 0.220 31.848 31.700 -0.120 0.000 0.783 97 E N -0.966 119.446 120.200 0.354 0.000 2.150 97 E HA -0.125 4.225 4.350 0.000 0.000 0.193 97 E C 2.121 178.885 176.600 0.275 0.000 0.985 97 E CA 0.691 57.268 56.400 0.296 0.000 0.814 97 E CB -0.183 29.709 29.700 0.321 0.000 0.752 97 E HN 0.086 nan 8.360 nan 0.000 0.466 98 R N 0.641 121.306 120.500 0.275 0.000 2.090 98 R HA 0.007 4.348 4.340 0.000 0.000 0.228 98 R C 2.147 178.505 176.300 0.096 0.000 1.110 98 R CA 1.014 57.268 56.100 0.256 0.000 0.973 98 R CB -0.484 29.907 30.300 0.152 0.000 0.869 98 R HN 0.196 nan 8.270 nan 0.000 0.440 99 R N -0.199 120.238 120.500 -0.105 0.000 2.070 99 R HA -0.108 4.232 4.340 0.000 0.000 0.232 99 R C 2.064 178.078 176.300 -0.477 0.000 1.138 99 R CA 1.870 57.744 56.100 -0.377 0.000 0.936 99 R CB -0.408 29.475 30.300 -0.695 0.000 0.839 99 R HN 0.470 nan 8.270 nan 0.000 0.429 100 H N -1.028 118.048 119.070 0.011 0.000 2.520 100 H HA 0.091 4.647 4.556 0.001 0.000 0.279 100 H C 1.917 177.185 175.328 -0.100 0.000 0.990 100 H CA 0.529 56.558 56.048 -0.031 0.000 1.288 100 H CB 0.381 30.126 29.762 -0.029 0.000 1.446 100 H HN -0.071 nan 8.280 nan 0.000 0.538 101 V N -0.262 119.577 119.914 -0.125 0.000 2.500 101 V HA -0.083 4.037 4.120 0.000 0.000 0.243 101 V C 0.847 176.544 176.094 -0.661 0.000 1.039 101 V CA 1.257 63.287 62.300 -0.451 0.000 1.053 101 V CB -0.199 31.230 31.823 -0.657 0.000 0.695 101 V HN 0.281 nan 8.190 nan 0.000 0.463 102 F N 0.719 120.679 119.950 0.016 0.000 2.664 102 F HA 0.518 5.046 4.527 0.000 0.000 0.303 102 F C 1.815 177.615 175.800 0.000 0.000 1.092 102 F CA 0.356 58.362 58.000 0.010 0.000 1.305 102 F CB -0.318 38.688 39.000 0.010 0.000 1.054 102 F HN 0.234 nan 8.300 nan 0.000 0.565 103 G N 0.716 109.554 108.800 0.065 0.000 2.179 103 G HA2 -0.313 3.647 3.960 0.000 0.000 0.257 103 G HA3 -0.313 3.647 3.960 0.000 0.000 0.257 103 G C 0.093 175.016 174.900 0.039 0.000 1.010 103 G CA -0.128 44.997 45.100 0.042 0.000 0.736 103 G HN 0.431 nan 8.290 nan 0.000 0.513 104 E N 1.164 121.387 120.200 0.039 0.000 2.351 104 E HA 0.353 4.704 4.350 0.000 0.000 0.266 104 E C 0.979 177.568 176.600 -0.018 0.000 1.031 104 E CA 0.525 56.938 56.400 0.022 0.000 0.911 104 E CB 0.678 30.393 29.700 0.025 0.000 0.986 104 E HN 0.564 nan 8.360 nan 0.000 0.446 105 S N 2.543 118.238 115.700 -0.007 0.000 2.652 105 S HA 0.106 4.577 4.470 0.000 0.000 0.270 105 S C 0.766 175.354 174.600 -0.021 0.000 1.243 105 S CA -0.831 57.361 58.200 -0.013 0.000 0.999 105 S CB 1.415 64.616 63.200 0.001 0.000 0.973 105 S HN 0.408 nan 8.310 nan 0.000 0.544 106 D N 0.788 121.177 120.400 -0.017 0.000 2.158 106 D HA -0.175 4.465 4.640 0.000 0.000 0.197 106 D C 1.659 177.946 176.300 -0.021 0.000 0.995 106 D CA 1.689 55.678 54.000 -0.019 0.000 0.846 106 D CB -0.132 40.663 40.800 -0.008 0.000 0.941 106 D HN 0.884 nan 8.370 nan 0.000 0.456 107 E N 0.205 120.396 120.200 -0.016 0.000 2.077 107 E HA -0.178 4.172 4.350 0.000 0.000 0.193 107 E C 2.202 178.777 176.600 -0.042 0.000 0.989 107 E CA 0.449 56.836 56.400 -0.022 0.000 0.800 107 E CB -0.035 29.658 29.700 -0.013 0.000 0.746 107 E HN 0.063 nan 8.360 nan 0.000 0.452 108 L N 1.172 122.370 121.223 -0.043 0.000 2.017 108 L HA -0.135 4.205 4.340 0.000 0.000 0.208 108 L C 2.146 178.966 176.870 -0.084 0.000 1.073 108 L CA 1.583 56.380 54.840 -0.072 0.000 0.745 108 L CB -0.507 41.525 42.059 -0.044 0.000 0.894 108 L HN 0.254 nan 8.230 nan 0.000 0.432 109 I N -0.392 120.144 120.570 -0.057 0.000 2.163 109 I HA -0.270 3.900 4.170 0.000 0.000 0.243 109 I C 2.466 178.543 176.117 -0.066 0.000 1.085 109 I CA 1.485 62.751 61.300 -0.056 0.000 1.347 109 I CB -1.103 36.871 38.000 -0.043 0.000 1.044 109 I HN 0.440 nan 8.210 nan 0.000 0.408 110 G N -0.281 108.484 108.800 -0.059 0.000 2.422 110 G HA2 -0.252 3.708 3.960 0.000 0.000 0.218 110 G HA3 -0.252 3.708 3.960 0.000 0.000 0.218 110 G C 1.577 176.433 174.900 -0.073 0.000 1.146 110 G CA 0.476 45.540 45.100 -0.060 0.000 0.769 110 G HN 0.401 nan 8.290 nan 0.000 0.547 111 Q N 0.041 119.789 119.800 -0.087 0.000 2.079 111 Q HA -0.029 4.311 4.340 0.000 0.000 0.200 111 Q C 2.617 178.550 176.000 -0.111 0.000 0.974 111 Q CA 1.304 57.041 55.803 -0.110 0.000 0.840 111 Q CB -0.093 28.549 28.738 -0.159 0.000 0.898 111 Q HN 0.415 nan 8.270 nan 0.000 0.430 112 K N -0.126 120.198 120.400 -0.126 0.000 2.097 112 K HA -0.128 4.192 4.320 0.000 0.000 0.206 112 K C 2.065 178.627 176.600 -0.064 0.000 1.049 112 K CA 1.347 57.575 56.287 -0.098 0.000 0.933 112 K CB -0.107 32.333 32.500 -0.100 0.000 0.717 112 K HN 0.029 nan 8.250 nan 0.000 0.442 113 V N 1.471 121.337 119.914 -0.080 0.000 2.295 113 V HA -0.270 3.850 4.120 0.000 0.000 0.246 113 V C 2.379 178.406 176.094 -0.112 0.000 1.049 113 V CA 2.133 64.372 62.300 -0.101 0.000 1.024 113 V CB -0.742 31.009 31.823 -0.120 0.000 0.648 113 V HN 0.374 nan 8.190 nan 0.000 0.447 114 A N -1.282 121.484 122.820 -0.090 0.000 1.972 114 A HA -0.267 4.053 4.320 0.000 0.000 0.219 114 A C 2.231 179.785 177.584 -0.050 0.000 1.169 114 A CA 1.927 53.916 52.037 -0.081 0.000 0.635 114 A CB -0.846 18.117 19.000 -0.060 0.000 0.810 114 A HN 0.743 nan 8.150 nan 0.000 0.446 115 H N -0.366 118.630 119.070 -0.124 0.000 2.307 115 H HA -0.023 4.532 4.556 -0.002 0.000 0.303 115 H C 2.359 177.624 175.328 -0.105 0.000 1.073 115 H CA 1.310 57.289 56.048 -0.116 0.000 1.338 115 H CB -0.054 29.622 29.762 -0.143 0.000 1.389 115 H HN 0.423 nan 8.280 nan 0.000 0.503 116 A N 1.329 123.984 122.820 -0.275 0.000 1.948 116 A HA -0.155 4.165 4.320 0.000 0.000 0.220 116 A C 2.685 180.114 177.584 -0.258 0.000 1.177 116 A CA 1.476 53.344 52.037 -0.281 0.000 0.636 116 A CB -0.873 18.035 19.000 -0.153 0.000 0.815 116 A HN 0.439 nan 8.150 nan 0.000 0.449 117 L N -1.070 120.027 121.223 -0.210 0.000 2.056 117 L HA -0.143 4.197 4.340 0.000 0.000 0.207 117 L C 3.091 179.850 176.870 -0.185 0.000 1.078 117 L CA 0.907 55.630 54.840 -0.196 0.000 0.749 117 L CB -0.523 41.422 42.059 -0.191 0.000 0.901 117 L HN 0.429 nan 8.230 nan 0.000 0.433 118 A N -0.307 122.406 122.820 -0.180 0.000 1.940 118 A HA -0.184 4.136 4.320 0.000 0.000 0.219 118 A C 2.041 179.526 177.584 -0.164 0.000 1.176 118 A CA 1.416 53.370 52.037 -0.139 0.000 0.631 118 A CB -0.320 18.632 19.000 -0.079 0.000 0.814 118 A HN 0.373 nan 8.150 nan 0.000 0.446 119 E N -1.139 118.908 120.200 -0.254 0.000 2.511 119 E HA 0.128 4.478 4.350 0.000 0.000 0.196 119 E C 1.200 177.693 176.600 -0.179 0.000 1.066 119 E CA 0.663 56.927 56.400 -0.226 0.000 0.871 119 E CB -0.280 29.230 29.700 -0.318 0.000 0.863 119 E HN 0.838 nan 8.360 nan 0.000 0.520 120 G N 1.284 109.978 108.800 -0.178 0.000 2.141 120 G HA2 -0.278 3.682 3.960 0.000 0.000 0.242 120 G HA3 -0.278 3.682 3.960 0.000 0.000 0.242 120 G C 0.274 175.045 174.900 -0.216 0.000 0.982 120 G CA 0.130 45.127 45.100 -0.171 0.000 0.662 120 G HN 0.214 nan 8.290 nan 0.000 0.527 121 L N 0.347 121.429 121.223 -0.234 0.000 2.439 121 L HA 0.643 4.983 4.340 0.000 0.000 0.259 121 L C 1.364 178.017 176.870 -0.362 0.000 1.129 121 L CA -0.188 54.484 54.840 -0.279 0.000 0.803 121 L CB 1.033 42.968 42.059 -0.206 0.000 1.161 121 L HN 0.204 nan 8.230 nan 0.000 0.462 122 G N 0.545 108.994 108.800 -0.583 0.000 2.412 122 G HA2 0.534 4.494 3.960 0.000 0.000 0.318 122 G HA3 0.534 4.494 3.960 0.000 0.000 0.318 122 G C -1.051 173.732 174.900 -0.194 0.000 1.146 122 G CA -0.301 44.353 45.100 -0.743 0.000 0.882 122 G HN 0.296 nan 8.290 nan 0.000 0.501 123 V N 1.957 121.903 119.914 0.054 0.000 2.604 123 V HA 0.415 4.535 4.120 0.000 0.000 0.305 123 V C -0.317 175.920 176.094 0.239 0.000 1.043 123 V CA -0.558 61.829 62.300 0.145 0.000 0.888 123 V CB 1.798 33.606 31.823 -0.025 0.000 0.995 123 V HN 0.626 nan 8.190 nan 0.000 0.429 124 I N 4.166 124.846 120.570 0.184 0.000 2.359 124 I HA 0.603 4.773 4.170 0.000 0.000 0.284 124 I C 0.409 176.534 176.117 0.014 0.000 1.018 124 I CA -0.235 61.083 61.300 0.031 0.000 1.173 124 I CB 1.449 39.443 38.000 -0.010 0.000 1.326 124 I HN 0.688 nan 8.210 nan 0.000 0.462 125 A N 6.107 128.918 122.820 -0.014 0.000 2.260 125 A HA 0.575 4.895 4.320 0.000 0.000 0.308 125 A C -0.379 177.188 177.584 -0.030 0.000 1.254 125 A CA -0.374 51.651 52.037 -0.021 0.000 0.874 125 A CB 0.342 19.321 19.000 -0.036 0.000 1.153 125 A HN 0.758 nan 8.150 nan 0.000 0.527 126 C N 4.060 123.341 119.300 -0.033 0.000 2.350 126 C HA 0.758 5.218 4.460 0.000 0.000 0.348 126 C C 0.325 175.278 174.990 -0.061 0.000 1.260 126 C CA -0.552 58.427 59.018 -0.065 0.000 1.966 126 C CB -0.256 27.418 27.740 -0.110 0.000 2.380 126 C HN 0.736 nan 8.230 nan 0.000 0.535 127 I N 0.331 120.875 120.570 -0.045 0.000 2.994 127 I HA 0.976 5.146 4.170 0.000 0.000 0.306 127 I C -0.363 175.773 176.117 0.031 0.000 1.195 127 I CA -0.367 60.931 61.300 -0.004 0.000 1.001 127 I CB 1.839 39.846 38.000 0.012 0.000 1.244 127 I HN 0.851 nan 8.210 nan 0.000 0.437 128 G N 3.613 112.449 108.800 0.060 0.000 2.402 128 G HA2 0.370 4.330 3.960 0.000 0.000 0.301 128 G HA3 0.370 4.330 3.960 0.000 0.000 0.301 128 G C -1.613 173.339 174.900 0.088 0.000 1.615 128 G CA -0.592 44.550 45.100 0.071 0.000 0.889 128 G HN 1.026 nan 8.290 nan 0.000 0.647 129 E N 0.996 121.287 120.200 0.152 0.000 2.250 129 E HA 0.549 4.899 4.350 0.000 0.000 0.265 129 E C -0.382 176.308 176.600 0.149 0.000 1.033 129 E CA -0.529 55.958 56.400 0.145 0.000 0.888 129 E CB 1.600 31.411 29.700 0.185 0.000 1.151 129 E HN 0.491 nan 8.360 nan 0.000 0.412 130 K N 0.527 120.994 120.400 0.111 0.000 2.090 130 K HA 0.189 4.509 4.320 0.000 0.000 0.250 130 K C 1.023 177.759 176.600 0.226 0.000 1.004 130 K CA -0.702 55.650 56.287 0.109 0.000 0.919 130 K CB 0.921 33.400 32.500 -0.035 0.000 1.045 130 K HN 0.281 nan 8.250 nan 0.000 0.471 131 L N 2.272 123.628 121.223 0.223 0.000 2.083 131 L HA -0.214 4.126 4.340 0.000 0.000 0.209 131 L C 1.861 178.713 176.870 -0.030 0.000 1.083 131 L CA 1.973 56.829 54.840 0.027 0.000 0.752 131 L CB -0.546 41.504 42.059 -0.016 0.000 0.899 131 L HN 0.826 nan 8.230 nan 0.000 0.433 132 D N -1.303 119.094 120.400 -0.004 0.000 2.218 132 D HA -0.251 4.390 4.640 0.000 0.000 0.204 132 D C 1.519 177.815 176.300 -0.007 0.000 0.976 132 D CA 1.507 55.497 54.000 -0.017 0.000 0.853 132 D CB -0.251 40.542 40.800 -0.012 0.000 0.939 132 D HN 0.594 nan 8.370 nan 0.000 0.481 133 E N 0.605 120.815 120.200 0.018 0.000 2.112 133 E HA -0.092 4.259 4.350 0.000 0.000 0.190 133 E C 2.348 178.959 176.600 0.019 0.000 0.979 133 E CA 0.250 56.665 56.400 0.024 0.000 0.814 133 E CB -0.056 29.671 29.700 0.044 0.000 0.762 133 E HN 0.180 nan 8.360 nan 0.000 0.460 134 R N 1.573 122.091 120.500 0.030 0.000 2.080 134 R HA -0.193 4.147 4.340 0.000 0.000 0.236 134 R C 1.938 178.208 176.300 -0.050 0.000 1.137 134 R CA 1.773 57.873 56.100 0.001 0.000 0.943 134 R CB -0.001 30.249 30.300 -0.083 0.000 0.846 134 R HN 0.147 nan 8.270 nan 0.000 0.431 135 E N -0.585 119.569 120.200 -0.078 0.000 2.268 135 E HA -0.120 4.230 4.350 0.000 0.000 0.195 135 E C 1.551 178.123 176.600 -0.046 0.000 0.995 135 E CA 0.839 57.192 56.400 -0.077 0.000 0.836 135 E CB 0.083 29.730 29.700 -0.089 0.000 0.763 135 E HN 0.486 nan 8.360 nan 0.000 0.491 136 A N 0.423 123.224 122.820 -0.031 0.000 2.208 136 A HA 0.233 4.553 4.320 0.000 0.000 0.209 136 A C 1.711 179.284 177.584 -0.017 0.000 1.161 136 A CA 0.810 52.836 52.037 -0.019 0.000 0.782 136 A CB -0.142 18.852 19.000 -0.011 0.000 0.816 136 A HN 0.304 nan 8.150 nan 0.000 0.477 137 G N -0.071 108.716 108.800 -0.021 0.000 2.136 137 G HA2 -0.255 3.705 3.960 0.000 0.000 0.242 137 G HA3 -0.255 3.705 3.960 0.000 0.000 0.242 137 G C 0.561 175.448 174.900 -0.022 0.000 0.989 137 G CA 0.395 45.482 45.100 -0.021 0.000 0.682 137 G HN 1.318 nan 8.290 nan 0.000 0.522 138 I N -2.814 117.745 120.570 -0.019 0.000 3.914 138 I HA 0.306 4.476 4.170 0.000 0.000 0.333 138 I C 1.707 177.795 176.117 -0.049 0.000 1.449 138 I CA 0.503 61.786 61.300 -0.028 0.000 1.135 138 I CB -0.299 37.694 38.000 -0.011 0.000 1.073 138 I HN -0.078 nan 8.210 nan 0.000 0.401 139 T N 1.358 115.889 114.554 -0.040 0.000 2.592 139 T HA -0.301 4.050 4.350 0.000 0.000 0.267 139 T C 1.601 176.188 174.700 -0.189 0.000 1.060 139 T CA 2.637 64.710 62.100 -0.045 0.000 1.167 139 T CB -0.289 68.581 68.868 0.003 0.000 0.863 139 T HN 0.582 nan 8.240 nan 0.000 0.431 140 E N 0.649 120.663 120.200 -0.311 0.000 2.049 140 E HA -0.239 4.111 4.350 0.000 0.000 0.198 140 E C 2.372 178.552 176.600 -0.699 0.000 1.007 140 E CA 1.471 57.452 56.400 -0.698 0.000 0.809 140 E CB -0.123 29.243 29.700 -0.557 0.000 0.749 140 E HN 0.388 nan 8.360 nan 0.000 0.450 141 K N 0.248 120.483 120.400 -0.275 0.000 2.001 141 K HA -0.193 4.127 4.320 0.000 0.000 0.214 141 K C 2.117 178.684 176.600 -0.055 0.000 1.050 141 K CA 1.881 58.124 56.287 -0.073 0.000 0.934 141 K CB -0.229 32.262 32.500 -0.015 0.000 0.718 141 K HN 0.054 nan 8.250 nan 0.000 0.443 142 V N 1.562 121.437 119.914 -0.066 0.000 2.255 142 V HA -0.271 3.849 4.120 0.000 0.000 0.247 142 V C 2.473 178.540 176.094 -0.046 0.000 1.051 142 V CA 2.056 64.341 62.300 -0.025 0.000 1.018 142 V CB -0.759 31.068 31.823 0.007 0.000 0.641 142 V HN 0.467 nan 8.190 nan 0.000 0.445 143 V N -2.586 117.258 119.914 -0.116 0.000 2.490 143 V HA -0.185 3.935 4.120 0.000 0.000 0.250 143 V C 2.315 178.361 176.094 -0.080 0.000 1.061 143 V CA 1.873 64.113 62.300 -0.100 0.000 1.064 143 V CB -1.037 30.705 31.823 -0.135 0.000 0.670 143 V HN 0.338 nan 8.190 nan 0.000 0.461 144 F N 1.201 121.015 119.950 -0.227 0.000 2.206 144 F HA 0.127 4.655 4.527 0.001 0.000 0.298 144 F C 2.579 178.191 175.800 -0.314 0.000 1.090 144 F CA 0.986 58.732 58.000 -0.423 0.000 1.323 144 F CB -0.909 37.976 39.000 -0.191 0.000 1.028 144 F HN 0.227 nan 8.300 nan 0.000 0.492 145 E N 0.320 120.551 120.200 0.052 0.000 2.072 145 E HA -0.187 4.163 4.350 0.000 0.000 0.191 145 E C 2.124 178.711 176.600 -0.022 0.000 0.985 145 E CA 1.019 57.440 56.400 0.035 0.000 0.801 145 E CB -0.556 29.175 29.700 0.051 0.000 0.750 145 E HN 0.528 nan 8.360 nan 0.000 0.452 146 Q N -0.032 119.741 119.800 -0.044 0.000 2.119 146 Q HA -0.055 4.285 4.340 0.000 0.000 0.201 146 Q C 2.130 178.064 176.000 -0.109 0.000 0.972 146 Q CA 1.531 57.302 55.803 -0.053 0.000 0.847 146 Q CB -0.102 28.616 28.738 -0.033 0.000 0.903 146 Q HN 0.199 nan 8.270 nan 0.000 0.433 147 T N 1.132 115.554 114.554 -0.219 0.000 2.821 147 T HA -0.143 4.207 4.350 0.000 0.000 0.267 147 T C 1.687 176.177 174.700 -0.349 0.000 1.046 147 T CA 1.202 63.092 62.100 -0.350 0.000 1.139 147 T CB -0.063 68.404 68.868 -0.668 0.000 0.871 147 T HN 0.220 nan 8.240 nan 0.000 0.454 148 K N 1.118 121.325 120.400 -0.322 0.000 2.097 148 K HA 0.028 4.348 4.320 0.000 0.000 0.205 148 K C 2.512 179.153 176.600 0.067 0.000 1.050 148 K CA 1.066 57.360 56.287 0.012 0.000 0.938 148 K CB -0.296 32.333 32.500 0.215 0.000 0.718 148 K HN 0.263 nan 8.250 nan 0.000 0.442 149 A N 1.103 123.929 122.820 0.011 0.000 1.978 149 A HA -0.146 4.174 4.320 0.000 0.000 0.220 149 A C 2.008 179.593 177.584 0.001 0.000 1.170 149 A CA 1.428 53.473 52.037 0.013 0.000 0.636 149 A CB -0.447 18.551 19.000 -0.003 0.000 0.810 149 A HN 0.344 nan 8.150 nan 0.000 0.448 150 I N -0.811 119.751 120.570 -0.015 0.000 2.206 150 I HA -0.143 4.027 4.170 0.000 0.000 0.239 150 I C 2.966 179.077 176.117 -0.009 0.000 1.078 150 I CA 0.878 62.157 61.300 -0.034 0.000 1.367 150 I CB -0.362 37.609 38.000 -0.048 0.000 1.078 150 I HN 0.305 nan 8.210 nan 0.000 0.413 151 A N 0.245 123.135 122.820 0.116 0.000 1.948 151 A HA -0.274 4.046 4.320 0.000 0.000 0.220 151 A C 1.833 179.553 177.584 0.227 0.000 1.177 151 A CA 2.176 54.405 52.037 0.321 0.000 0.636 151 A CB -0.689 18.671 19.000 0.600 0.000 0.815 151 A HN 0.362 nan 8.150 nan 0.000 0.449 152 D N -0.209 120.293 120.400 0.171 0.000 2.378 152 D HA -0.040 4.601 4.640 0.000 0.000 0.222 152 D C 0.644 176.974 176.300 0.050 0.000 0.980 152 D CA 0.600 54.674 54.000 0.123 0.000 0.907 152 D CB -0.103 40.762 40.800 0.109 0.000 0.899 152 D HN 0.436 nan 8.370 nan 0.000 0.527 153 N N -0.375 118.326 118.700 0.001 0.000 2.238 153 N HA 0.067 4.807 4.740 0.000 0.000 0.235 153 N C -0.888 174.544 175.510 -0.130 0.000 1.209 153 N CA 0.023 53.040 53.050 -0.055 0.000 0.879 153 N CB 2.203 40.653 38.487 -0.062 0.000 1.136 153 N HN -0.090 nan 8.380 nan 0.000 0.517 154 V N 1.466 121.275 119.914 -0.174 0.000 2.409 154 V HA 0.290 4.410 4.120 0.000 0.000 0.291 154 V C 0.883 176.837 176.094 -0.233 0.000 1.020 154 V CA -0.504 61.572 62.300 -0.373 0.000 0.848 154 V CB 2.386 33.651 31.823 -0.929 0.000 0.990 154 V HN -0.020 nan 8.190 nan 0.000 0.430 155 K N 1.810 122.095 120.400 -0.191 0.000 2.335 155 K HA 0.182 4.502 4.320 0.000 0.000 0.195 155 K C -0.100 176.469 176.600 -0.052 0.000 1.058 155 K CA 0.272 56.518 56.287 -0.068 0.000 0.988 155 K CB 0.580 33.050 32.500 -0.049 0.000 0.880 155 K HN 0.666 nan 8.250 nan 0.000 0.513 156 D N -0.857 119.449 120.400 -0.156 0.000 2.476 156 D HA 0.116 4.756 4.640 0.000 0.000 0.251 156 D C -0.177 176.045 176.300 -0.130 0.000 1.291 156 D CA -0.567 53.394 54.000 -0.065 0.000 0.939 156 D CB 0.354 41.127 40.800 -0.046 0.000 1.221 156 D HN -0.058 nan 8.370 nan 0.000 0.567 157 W N 2.246 123.545 121.300 -0.003 0.000 2.465 157 W HA -0.095 4.566 4.660 0.001 0.000 0.268 157 W C 2.464 178.984 176.519 0.003 0.000 1.242 157 W CA 0.859 58.207 57.345 0.005 0.000 1.248 157 W CB 0.090 29.560 29.460 0.017 0.000 1.118 157 W HN 0.509 nan 8.180 nan 0.000 0.587 158 S N -0.024 115.781 115.700 0.174 0.000 2.420 158 S HA -0.178 4.292 4.470 0.000 0.000 0.237 158 S C 1.390 176.032 174.600 0.071 0.000 1.023 158 S CA 1.091 59.358 58.200 0.111 0.000 0.991 158 S CB -0.242 62.996 63.200 0.064 0.000 0.792 158 S HN 0.079 nan 8.310 nan 0.000 0.488 159 K N 1.166 121.567 120.400 0.003 0.000 2.514 159 K HA 0.456 4.776 4.320 0.000 0.000 0.207 159 K C -0.688 175.909 176.600 -0.005 0.000 1.035 159 K CA -0.085 56.162 56.287 -0.066 0.000 1.113 159 K CB 0.894 33.270 32.500 -0.208 0.000 0.846 159 K HN 0.292 nan 8.250 nan 0.000 0.491 160 V N 1.067 121.019 119.914 0.063 0.000 2.581 160 V HA 0.440 4.561 4.120 0.000 0.000 0.303 160 V C -0.139 176.022 176.094 0.113 0.000 1.041 160 V CA -0.978 61.356 62.300 0.058 0.000 0.907 160 V CB 2.392 34.155 31.823 -0.101 0.000 0.994 160 V HN -0.199 nan 8.190 nan 0.000 0.442 161 V N 5.492 125.420 119.914 0.024 0.000 2.531 161 V HA 0.465 4.585 4.120 0.000 0.000 0.301 161 V C -0.337 175.696 176.094 -0.101 0.000 1.034 161 V CA -0.482 61.717 62.300 -0.168 0.000 0.865 161 V CB 1.839 33.278 31.823 -0.640 0.000 0.995 161 V HN 0.637 nan 8.190 nan 0.000 0.424 162 L N 4.024 125.212 121.223 -0.057 0.000 2.312 162 L HA 0.805 5.146 4.340 0.000 0.000 0.281 162 L C 0.350 177.168 176.870 -0.088 0.000 1.070 162 L CA -0.334 54.485 54.840 -0.035 0.000 0.805 162 L CB 1.593 43.657 42.059 0.009 0.000 1.174 162 L HN 0.750 nan 8.230 nan 0.000 0.434 163 A N 3.168 125.948 122.820 -0.067 0.000 2.340 163 A HA 0.346 4.667 4.320 0.000 0.000 0.297 163 A C -1.290 176.270 177.584 -0.040 0.000 1.195 163 A CA -0.402 51.595 52.037 -0.067 0.000 0.769 163 A CB 0.480 19.436 19.000 -0.074 0.000 1.163 163 A HN 0.561 nan 8.150 nan 0.000 0.472 164 Y N 2.500 122.712 120.300 -0.146 0.000 2.539 164 Y HA 0.414 4.964 4.550 -0.000 0.000 0.352 164 Y C -0.658 175.185 175.900 -0.094 0.000 1.004 164 Y CA -0.496 57.546 58.100 -0.096 0.000 1.278 164 Y CB 0.644 39.044 38.460 -0.101 0.000 1.136 164 Y HN 0.575 nan 8.280 nan 0.000 0.528 165 D N 8.962 128.970 120.400 -0.654 0.000 2.634 165 D HA 0.228 4.868 4.640 0.000 0.000 0.318 165 D C -2.745 173.122 176.300 -0.720 0.000 1.226 165 D CA -1.782 51.813 54.000 -0.674 0.000 0.899 165 D CB 0.726 41.257 40.800 -0.448 0.000 1.025 165 D HN 0.345 nan 8.370 nan 0.000 0.501 166 P HA -0.074 nan 4.420 nan 0.000 0.262 166 P C 1.414 178.255 177.300 -0.766 0.000 1.182 166 P CA -0.125 62.457 63.100 -0.863 0.000 0.761 166 P CB 1.353 32.298 31.700 -1.258 0.000 0.795 167 V N 4.101 123.743 119.914 -0.453 0.000 2.469 167 V HA -0.199 3.921 4.120 0.000 0.000 0.251 167 V C 2.220 178.180 176.094 -0.223 0.000 1.064 167 V CA 1.916 64.056 62.300 -0.266 0.000 1.066 167 V CB -1.378 30.349 31.823 -0.160 0.000 0.667 167 V HN 0.716 nan 8.190 nan 0.000 0.461 168 W N 0.447 121.715 121.300 -0.053 0.000 2.595 168 W HA 0.179 4.839 4.660 0.000 0.000 0.257 168 W C 1.916 178.430 176.519 -0.007 0.000 1.267 168 W CA 0.772 58.101 57.345 -0.027 0.000 1.300 168 W CB -0.694 28.758 29.460 -0.014 0.000 1.120 168 W HN 0.295 nan 8.180 nan 0.000 0.618 169 A N 1.088 123.680 122.820 -0.381 0.000 2.147 169 A HA 0.209 4.529 4.320 0.000 0.000 0.211 169 A C 0.998 178.488 177.584 -0.156 0.000 1.160 169 A CA -0.095 51.789 52.037 -0.254 0.000 0.781 169 A CB -0.517 18.138 19.000 -0.574 0.000 0.842 169 A HN 0.182 nan 8.150 nan 0.000 0.475 170 I N 0.888 121.350 120.570 -0.180 0.000 2.421 170 I HA 0.271 4.441 4.170 0.000 0.000 0.291 170 I C 1.517 177.618 176.117 -0.027 0.000 1.089 170 I CA 0.784 62.019 61.300 -0.108 0.000 1.354 170 I CB 0.209 38.143 38.000 -0.109 0.000 1.413 170 I HN 0.429 nan 8.210 nan 0.000 0.513 171 G N 4.279 113.073 108.800 -0.011 0.000 2.186 171 G HA2 -0.370 3.590 3.960 0.000 0.000 0.266 171 G HA3 -0.370 3.590 3.960 0.000 0.000 0.266 171 G C 0.890 175.804 174.900 0.023 0.000 0.982 171 G CA 0.962 46.069 45.100 0.011 0.000 0.670 171 G HN 0.705 nan 8.290 nan 0.000 0.533 172 T N -3.602 110.972 114.554 0.033 0.000 3.044 172 T HA 0.431 4.782 4.350 0.000 0.000 0.255 172 T C 2.453 177.190 174.700 0.061 0.000 1.073 172 T CA 1.723 63.857 62.100 0.056 0.000 1.125 172 T CB 0.365 69.287 68.868 0.090 0.000 0.908 172 T HN 2.101 nan 8.240 nan 0.000 0.480 173 G N 1.575 110.412 108.800 0.062 0.000 2.213 173 G HA2 -0.199 3.761 3.960 0.000 0.000 0.236 173 G HA3 -0.199 3.761 3.960 0.000 0.000 0.236 173 G C 0.282 175.241 174.900 0.099 0.000 0.991 173 G CA -0.128 45.011 45.100 0.065 0.000 0.629 173 G HN 0.491 nan 8.290 nan 0.000 0.517 174 K N 2.997 123.480 120.400 0.138 0.000 2.278 174 K HA 0.265 4.586 4.320 0.000 0.000 0.237 174 K C 0.558 177.320 176.600 0.270 0.000 1.229 174 K CA 0.175 56.593 56.287 0.219 0.000 1.155 174 K CB -0.182 32.490 32.500 0.286 0.000 1.590 174 K HN 0.439 nan 8.250 nan 0.000 0.290 175 T N 1.003 115.675 114.554 0.197 0.000 2.937 175 T HA 0.104 4.454 4.350 0.000 0.000 0.316 175 T C 0.679 175.547 174.700 0.282 0.000 1.079 175 T CA -0.329 61.900 62.100 0.214 0.000 1.131 175 T CB 0.820 69.782 68.868 0.157 0.000 1.000 175 T HN 0.457 nan 8.240 nan 0.000 0.549 176 A N 2.785 125.763 122.820 0.263 0.000 2.371 176 A HA 0.520 4.840 4.320 0.000 0.000 0.257 176 A C 1.089 178.723 177.584 0.083 0.000 1.089 176 A CA -0.698 51.516 52.037 0.295 0.000 0.794 176 A CB -0.130 18.991 19.000 0.201 0.000 1.029 176 A HN 0.967 nan 8.150 nan 0.000 0.488 177 T N 0.178 114.798 114.554 0.109 0.000 2.802 177 T HA 0.290 4.640 4.350 0.000 0.000 0.305 177 T C -1.810 172.878 174.700 -0.020 0.000 1.053 177 T CA -0.829 61.295 62.100 0.040 0.000 1.058 177 T CB 0.227 69.124 68.868 0.049 0.000 0.988 177 T HN 0.355 nan 8.240 nan 0.000 0.539 178 P HA -0.094 nan 4.420 nan 0.000 0.218 178 P C 1.475 178.757 177.300 -0.031 0.000 1.148 178 P CA 1.081 64.154 63.100 -0.045 0.000 0.822 178 P CB -0.002 31.696 31.700 -0.004 0.000 0.784 179 Q N -0.186 119.615 119.800 0.001 0.000 2.123 179 Q HA -0.161 4.179 4.340 0.000 0.000 0.199 179 Q C 2.323 178.339 176.000 0.026 0.000 0.966 179 Q CA 1.444 57.254 55.803 0.012 0.000 0.845 179 Q CB -1.074 27.675 28.738 0.018 0.000 0.907 179 Q HN 0.512 nan 8.270 nan 0.000 0.439 180 Q N -0.380 119.450 119.800 0.049 0.000 2.123 180 Q HA 0.041 4.381 4.340 0.000 0.000 0.199 180 Q C 1.948 178.019 176.000 0.119 0.000 0.966 180 Q CA 1.245 57.113 55.803 0.108 0.000 0.845 180 Q CB -0.330 28.511 28.738 0.172 0.000 0.907 180 Q HN 0.264 nan 8.270 nan 0.000 0.439 181 A N 1.472 124.305 122.820 0.023 0.000 1.858 181 A HA -0.265 4.055 4.320 0.000 0.000 0.216 181 A C 2.189 179.736 177.584 -0.061 0.000 1.190 181 A CA 1.715 53.737 52.037 -0.025 0.000 0.617 181 A CB -0.718 18.049 19.000 -0.387 0.000 0.827 181 A HN 0.418 nan 8.150 nan 0.000 0.443 182 Q N 0.137 119.881 119.800 -0.093 0.000 2.135 182 Q HA -0.226 4.115 4.340 0.000 0.000 0.204 182 Q C 1.938 177.953 176.000 0.025 0.000 0.981 182 Q CA 2.348 58.123 55.803 -0.046 0.000 0.856 182 Q CB -0.372 28.361 28.738 -0.008 0.000 0.902 182 Q HN 0.771 nan 8.270 nan 0.000 0.425 183 E N -1.095 119.123 120.200 0.029 0.000 2.051 183 E HA -0.160 4.191 4.350 0.000 0.000 0.192 183 E C 1.789 178.403 176.600 0.022 0.000 0.991 183 E CA 1.600 58.019 56.400 0.030 0.000 0.799 183 E CB 0.045 29.761 29.700 0.027 0.000 0.748 183 E HN 0.323 nan 8.360 nan 0.000 0.449 184 V N 1.105 121.014 119.914 -0.008 0.000 2.358 184 V HA -0.226 3.894 4.120 0.000 0.000 0.246 184 V C 2.169 178.245 176.094 -0.030 0.000 1.047 184 V CA 2.018 64.222 62.300 -0.160 0.000 1.035 184 V CB -0.771 30.680 31.823 -0.620 0.000 0.658 184 V HN 0.409 nan 8.190 nan 0.000 0.452 185 H N -0.357 118.660 119.070 -0.089 0.000 2.387 185 H HA -0.191 4.366 4.556 0.001 0.000 0.299 185 H C 2.416 177.760 175.328 0.027 0.000 1.090 185 H CA 1.591 57.636 56.048 -0.006 0.000 1.332 185 H CB 0.288 30.081 29.762 0.052 0.000 1.386 185 H HN 0.520 nan 8.280 nan 0.000 0.516 186 E N 1.476 121.769 120.200 0.155 0.000 2.072 186 E HA -0.139 4.211 4.350 0.000 0.000 0.191 186 E C 1.989 178.661 176.600 0.121 0.000 0.985 186 E CA 0.874 57.341 56.400 0.112 0.000 0.801 186 E CB 0.219 29.965 29.700 0.077 0.000 0.750 186 E HN 0.360 nan 8.360 nan 0.000 0.452 187 K N 0.084 120.569 120.400 0.141 0.000 2.097 187 K HA -0.103 4.217 4.320 0.000 0.000 0.205 187 K C 2.207 179.002 176.600 0.326 0.000 1.050 187 K CA 0.890 57.327 56.287 0.249 0.000 0.938 187 K CB -0.032 32.613 32.500 0.241 0.000 0.718 187 K HN 0.186 nan 8.250 nan 0.000 0.442 188 L N 0.334 121.689 121.223 0.220 0.000 2.056 188 L HA -0.147 4.193 4.340 0.000 0.000 0.207 188 L C 2.655 179.607 176.870 0.136 0.000 1.078 188 L CA 1.103 56.043 54.840 0.167 0.000 0.749 188 L CB -0.285 41.778 42.059 0.008 0.000 0.901 188 L HN 0.145 nan 8.230 nan 0.000 0.433 189 R N 0.014 120.573 120.500 0.098 0.000 2.120 189 R HA -0.140 4.201 4.340 0.000 0.000 0.234 189 R C 2.207 178.546 176.300 0.065 0.000 1.123 189 R CA 1.331 57.468 56.100 0.063 0.000 0.975 189 R CB -0.365 29.969 30.300 0.058 0.000 0.866 189 R HN 0.413 nan 8.270 nan 0.000 0.446 190 G N -0.573 108.286 108.800 0.097 0.000 2.408 190 G HA2 -0.292 3.668 3.960 0.000 0.000 0.217 190 G HA3 -0.292 3.668 3.960 0.000 0.000 0.217 190 G C 1.129 176.064 174.900 0.058 0.000 1.150 190 G CA 0.423 45.565 45.100 0.070 0.000 0.776 190 G HN 0.515 nan 8.290 nan 0.000 0.542 191 W N 1.052 122.271 121.300 -0.136 0.000 2.355 191 W HA 0.020 4.679 4.660 -0.001 0.000 0.309 191 W C 2.373 178.844 176.519 -0.080 0.000 1.206 191 W CA 1.072 58.269 57.345 -0.246 0.000 1.284 191 W CB -0.177 28.912 29.460 -0.619 0.000 1.145 191 W HN 0.094 nan 8.180 nan 0.000 0.502 192 L N 0.690 122.056 121.223 0.240 0.000 2.042 192 L HA -0.275 4.065 4.340 0.000 0.000 0.210 192 L C 2.668 179.467 176.870 -0.118 0.000 1.076 192 L CA 1.882 56.747 54.840 0.042 0.000 0.749 192 L CB -0.954 41.049 42.059 -0.094 0.000 0.893 192 L HN -0.008 nan 8.230 nan 0.000 0.432 193 K N -0.252 120.093 120.400 -0.092 0.000 2.057 193 K HA -0.182 4.138 4.320 0.000 0.000 0.206 193 K C 2.106 178.601 176.600 -0.175 0.000 1.050 193 K CA 1.942 58.156 56.287 -0.121 0.000 0.935 193 K CB -0.001 32.451 32.500 -0.079 0.000 0.715 193 K HN 0.436 nan 8.250 nan 0.000 0.439 194 T N -2.536 111.885 114.554 -0.222 0.000 2.978 194 T HA -0.035 4.315 4.350 0.000 0.000 0.262 194 T C 1.375 175.714 174.700 -0.602 0.000 1.063 194 T CA 0.909 62.777 62.100 -0.387 0.000 1.140 194 T CB -0.253 68.356 68.868 -0.432 0.000 0.886 194 T HN 0.327 nan 8.240 nan 0.000 0.470 195 H N -0.243 118.461 119.070 -0.610 0.000 2.582 195 H HA 0.473 5.029 4.556 -0.000 0.000 0.269 195 H C 1.734 176.837 175.328 -0.375 0.000 0.962 195 H CA 0.641 56.296 56.048 -0.654 0.000 1.230 195 H CB 0.450 29.398 29.762 -1.356 0.000 1.445 195 H HN 0.283 nan 8.280 nan 0.000 0.528 196 V N -1.224 118.569 119.914 -0.201 0.000 3.938 196 V HA 0.313 4.433 4.120 0.000 0.000 0.193 196 V C 0.243 176.241 176.094 -0.159 0.000 1.148 196 V CA 0.541 62.753 62.300 -0.147 0.000 1.354 196 V CB 0.540 32.221 31.823 -0.236 0.000 1.627 196 V HN 0.413 nan 8.190 nan 0.000 0.512 197 S N -1.141 114.446 115.700 -0.190 0.000 2.622 197 S HA 0.215 4.685 4.470 0.000 0.000 0.275 197 S C -0.140 174.378 174.600 -0.136 0.000 1.112 197 S CA 0.128 58.243 58.200 -0.141 0.000 0.837 197 S CB 1.297 64.435 63.200 -0.104 0.000 1.082 197 S HN 0.343 nan 8.310 nan 0.000 0.456 198 D N 1.571 121.911 120.400 -0.100 0.000 2.104 198 D HA -0.044 4.597 4.640 0.000 0.000 0.194 198 D C 2.160 178.417 176.300 -0.072 0.000 0.994 198 D CA 2.436 56.389 54.000 -0.078 0.000 0.830 198 D CB -0.421 40.344 40.800 -0.058 0.000 0.959 198 D HN 0.813 nan 8.370 nan 0.000 0.452 199 A N -0.218 122.563 122.820 -0.065 0.000 1.940 199 A HA -0.144 4.176 4.320 0.000 0.000 0.219 199 A C 2.517 180.059 177.584 -0.069 0.000 1.176 199 A CA 1.740 53.748 52.037 -0.048 0.000 0.631 199 A CB -0.810 18.171 19.000 -0.032 0.000 0.814 199 A HN 0.249 nan 8.150 nan 0.000 0.446 200 V N -0.538 119.297 119.914 -0.131 0.000 2.488 200 V HA -0.140 3.980 4.120 0.000 0.000 0.246 200 V C 3.016 178.978 176.094 -0.220 0.000 1.046 200 V CA 1.596 63.762 62.300 -0.222 0.000 1.053 200 V CB -0.983 30.556 31.823 -0.473 0.000 0.679 200 V HN 0.616 nan 8.190 nan 0.000 0.458 201 A N -0.632 122.077 122.820 -0.185 0.000 1.908 201 A HA -0.298 4.022 4.320 0.000 0.000 0.218 201 A C 2.135 179.681 177.584 -0.062 0.000 1.181 201 A CA 2.007 53.968 52.037 -0.126 0.000 0.627 201 A CB -0.425 18.522 19.000 -0.088 0.000 0.818 201 A HN 0.632 nan 8.150 nan 0.000 0.445 202 Q N -0.348 119.426 119.800 -0.044 0.000 2.245 202 Q HA -0.060 4.280 4.340 0.000 0.000 0.201 202 Q C 2.159 178.163 176.000 0.007 0.000 0.955 202 Q CA 1.443 57.241 55.803 -0.009 0.000 0.870 202 Q CB -0.023 28.713 28.738 -0.004 0.000 0.945 202 Q HN 0.839 nan 8.270 nan 0.000 0.461 203 S N -1.079 114.622 115.700 0.001 0.000 2.497 203 S HA 0.074 4.544 4.470 0.000 0.000 0.218 203 S C 0.906 175.533 174.600 0.045 0.000 1.023 203 S CA -0.354 57.864 58.200 0.031 0.000 0.913 203 S CB 0.213 63.437 63.200 0.039 0.000 0.800 203 S HN -0.022 nan 8.310 nan 0.000 0.505 204 T N 3.809 118.378 114.554 0.025 0.000 2.814 204 T HA 0.388 4.738 4.350 0.000 0.000 0.297 204 T C -0.111 174.607 174.700 0.030 0.000 0.956 204 T CA -0.196 61.936 62.100 0.052 0.000 1.123 204 T CB 0.469 69.356 68.868 0.031 0.000 0.902 204 T HN 0.177 nan 8.240 nan 0.000 0.528 205 R N 2.588 123.096 120.500 0.013 0.000 2.389 205 R HA 0.452 4.792 4.340 0.000 0.000 0.295 205 R C -0.207 176.058 176.300 -0.057 0.000 1.075 205 R CA -0.094 55.989 56.100 -0.028 0.000 1.005 205 R CB 0.190 30.438 30.300 -0.088 0.000 0.987 205 R HN 0.594 nan 8.270 nan 0.000 0.452 206 I N 5.455 126.012 120.570 -0.023 0.000 2.420 206 I HA 0.333 4.503 4.170 0.000 0.000 0.282 206 I C 0.036 176.166 176.117 0.022 0.000 1.019 206 I CA -0.697 60.561 61.300 -0.070 0.000 1.130 206 I CB 0.877 38.797 38.000 -0.135 0.000 1.262 206 I HN 0.541 nan 8.210 nan 0.000 0.454 207 I N 3.024 123.584 120.570 -0.017 0.000 2.676 207 I HA 0.544 4.714 4.170 0.000 0.000 0.309 207 I C -1.272 174.994 176.117 0.249 0.000 0.990 207 I CA -0.714 60.634 61.300 0.080 0.000 1.168 207 I CB 1.778 39.765 38.000 -0.022 0.000 1.343 207 I HN 0.470 nan 8.210 nan 0.000 0.482 208 Y N 2.624 123.053 120.300 0.216 0.000 2.377 208 Y HA 0.792 5.343 4.550 0.000 0.000 0.339 208 Y C -0.256 175.780 175.900 0.228 0.000 1.011 208 Y CA -0.648 57.636 58.100 0.307 0.000 1.093 208 Y CB 1.799 40.457 38.460 0.330 0.000 1.201 208 Y HN 0.845 nan 8.280 nan 0.000 0.455 209 G N 1.618 109.796 108.800 -1.036 0.000 2.620 209 G HA2 0.571 4.531 3.960 0.000 0.000 0.301 209 G HA3 0.571 4.531 3.960 0.000 0.000 0.301 209 G C -0.794 173.461 174.900 -1.076 0.000 1.347 209 G CA -0.685 43.931 45.100 -0.806 0.000 0.971 209 G HN 1.452 nan 8.290 nan 0.000 0.488 210 G N -0.074 108.376 108.800 -0.584 0.000 2.951 210 G HA2 0.398 4.358 3.960 0.000 0.000 0.508 210 G HA3 0.398 4.358 3.960 0.000 0.000 0.508 210 G C 0.271 175.119 174.900 -0.087 0.000 1.203 210 G CA 0.126 45.020 45.100 -0.343 0.000 1.209 210 G HN 1.863 nan 8.290 nan 0.000 0.552 211 S N -1.612 114.065 115.700 -0.038 0.000 3.559 211 S HA -0.204 4.266 4.470 0.000 0.000 0.369 211 S C 0.880 175.511 174.600 0.050 0.000 0.987 211 S CA 0.791 59.004 58.200 0.021 0.000 1.187 211 S CB -1.244 61.983 63.200 0.045 0.000 0.914 211 S HN 1.751 nan 8.310 nan 0.000 0.480 212 V N 1.821 121.747 119.914 0.020 0.000 2.583 212 V HA 0.670 4.790 4.120 0.000 0.000 0.287 212 V C 0.908 176.966 176.094 -0.060 0.000 1.051 212 V CA 0.410 62.686 62.300 -0.040 0.000 1.010 212 V CB 1.513 33.246 31.823 -0.150 0.000 0.988 212 V HN 0.748 nan 8.190 nan 0.000 0.478 213 T N 0.834 115.338 114.554 -0.084 0.000 2.841 213 T HA 0.538 4.888 4.350 0.000 0.000 0.296 213 T C 1.101 175.762 174.700 -0.065 0.000 1.166 213 T CA 0.016 62.090 62.100 -0.043 0.000 1.007 213 T CB 1.641 70.503 68.868 -0.010 0.000 1.253 213 T HN 0.694 nan 8.240 nan 0.000 0.511 214 G N -0.020 108.766 108.800 -0.023 0.000 2.450 214 G HA2 0.067 4.027 3.960 0.000 0.000 0.220 214 G HA3 0.067 4.027 3.960 0.000 0.000 0.220 214 G C 1.406 176.294 174.900 -0.019 0.000 1.130 214 G CA 0.882 45.972 45.100 -0.017 0.000 0.760 214 G HN 1.148 nan 8.290 nan 0.000 0.557 215 G N 0.580 109.373 108.800 -0.012 0.000 2.403 215 G HA2 -0.163 3.797 3.960 0.000 0.000 0.216 215 G HA3 -0.163 3.797 3.960 0.000 0.000 0.216 215 G C 1.747 176.643 174.900 -0.006 0.000 1.154 215 G CA 0.853 45.951 45.100 -0.004 0.000 0.784 215 G HN 0.370 nan 8.290 nan 0.000 0.538 216 N N 0.211 118.900 118.700 -0.018 0.000 2.216 216 N HA -0.108 4.632 4.740 0.000 0.000 0.183 216 N C 2.469 177.964 175.510 -0.025 0.000 1.017 216 N CA 1.410 54.451 53.050 -0.016 0.000 0.861 216 N CB -0.654 37.813 38.487 -0.033 0.000 0.986 216 N HN 0.509 nan 8.380 nan 0.000 0.428 217 C N 0.728 119.969 119.300 -0.098 0.000 2.429 217 C HA 0.058 4.518 4.460 0.000 0.000 0.277 217 C C 2.365 177.435 174.990 0.133 0.000 1.262 217 C CA 0.342 59.290 59.018 -0.116 0.000 1.733 217 C CB -1.062 26.486 27.740 -0.318 0.000 2.010 217 C HN 0.257 nan 8.230 nan 0.000 0.483 218 K N 1.048 121.492 120.400 0.073 0.000 2.044 218 K HA -0.175 4.145 4.320 0.000 0.000 0.210 218 K C 2.100 178.751 176.600 0.086 0.000 1.049 218 K CA 2.502 58.833 56.287 0.073 0.000 0.927 218 K CB -0.181 32.336 32.500 0.028 0.000 0.713 218 K HN 0.537 nan 8.250 nan 0.000 0.443 219 E N 0.654 120.899 120.200 0.075 0.000 2.072 219 E HA -0.129 4.221 4.350 0.000 0.000 0.191 219 E C 1.926 178.577 176.600 0.084 0.000 0.985 219 E CA 0.894 57.331 56.400 0.061 0.000 0.801 219 E CB -0.203 29.523 29.700 0.042 0.000 0.750 219 E HN 0.196 nan 8.360 nan 0.000 0.452 220 L N 0.197 121.509 121.223 0.148 0.000 2.046 220 L HA -0.163 4.178 4.340 0.000 0.000 0.208 220 L C 2.275 179.270 176.870 0.209 0.000 1.077 220 L CA 1.293 56.250 54.840 0.194 0.000 0.747 220 L CB -0.425 41.867 42.059 0.388 0.000 0.896 220 L HN 0.156 nan 8.230 nan 0.000 0.432 221 A N -0.499 122.525 122.820 0.339 0.000 2.015 221 A HA -0.157 4.164 4.320 0.000 0.000 0.219 221 A C 2.367 179.965 177.584 0.024 0.000 1.163 221 A CA 1.577 53.739 52.037 0.208 0.000 0.646 221 A CB -0.514 18.666 19.000 0.301 0.000 0.806 221 A HN 0.522 nan 8.150 nan 0.000 0.448 222 S N -0.755 114.951 115.700 0.010 0.000 2.562 222 S HA 0.047 4.517 4.470 0.000 0.000 0.221 222 S C 0.668 175.219 174.600 -0.081 0.000 0.975 222 S CA -0.184 57.977 58.200 -0.065 0.000 0.918 222 S CB -0.169 63.006 63.200 -0.041 0.000 0.772 222 S HN 0.472 nan 8.310 nan 0.000 0.531 223 Q N 1.508 121.297 119.800 -0.019 0.000 2.364 223 Q HA 0.150 4.491 4.340 0.000 0.000 0.267 223 Q C 0.651 176.659 176.000 0.014 0.000 0.999 223 Q CA 0.368 56.191 55.803 0.034 0.000 0.886 223 Q CB 0.305 29.045 28.738 0.004 0.000 1.243 223 Q HN 0.537 nan 8.270 nan 0.000 0.415 224 H N 0.702 119.771 119.070 -0.002 0.000 2.421 224 H HA -0.080 4.476 4.556 0.000 0.000 0.298 224 H C 0.473 175.819 175.328 0.031 0.000 1.087 224 H CA 1.427 57.483 56.048 0.013 0.000 1.330 224 H CB 0.473 30.244 29.762 0.015 0.000 1.388 224 H HN 0.545 nan 8.280 nan 0.000 0.526 225 D N 0.049 120.542 120.400 0.155 0.000 2.369 225 D HA 0.073 4.713 4.640 0.000 0.000 0.211 225 D C -0.317 176.091 176.300 0.180 0.000 1.077 225 D CA 0.149 54.241 54.000 0.154 0.000 0.842 225 D CB 0.884 41.784 40.800 0.166 0.000 0.947 225 D HN 0.062 nan 8.370 nan 0.000 0.509 226 V N 2.326 122.273 119.914 0.054 0.000 2.408 226 V HA 0.067 4.187 4.120 0.000 0.000 0.267 226 V C 0.673 176.806 176.094 0.064 0.000 1.047 226 V CA -0.006 62.297 62.300 0.005 0.000 0.937 226 V CB 1.593 33.309 31.823 -0.178 0.000 0.999 226 V HN -0.003 nan 8.190 nan 0.000 0.472 227 D N 3.983 124.420 120.400 0.061 0.000 2.440 227 D HA 0.405 5.045 4.640 0.000 0.000 0.216 227 D C 0.743 176.842 176.300 -0.334 0.000 1.150 227 D CA 0.702 54.721 54.000 0.032 0.000 0.832 227 D CB 1.518 42.350 40.800 0.053 0.000 0.992 227 D HN 0.769 nan 8.370 nan 0.000 0.502 228 G N 0.215 108.643 108.800 -0.621 0.000 2.362 228 G HA2 0.261 4.222 3.960 0.000 0.000 0.288 228 G HA3 0.261 4.222 3.960 0.000 0.000 0.288 228 G C -1.861 172.545 174.900 -0.822 0.000 1.305 228 G CA -1.038 43.364 45.100 -1.163 0.000 0.910 228 G HN 0.013 nan 8.290 nan 0.000 0.518 229 F N -1.111 118.785 119.950 -0.091 0.000 2.613 229 F HA 0.776 5.303 4.527 0.001 0.000 0.314 229 F C -0.366 175.457 175.800 0.037 0.000 1.075 229 F CA -0.951 57.071 58.000 0.037 0.000 0.945 229 F CB 2.302 41.353 39.000 0.085 0.000 1.310 229 F HN 0.477 nan 8.300 nan 0.000 0.467 230 L N 3.034 124.380 121.223 0.206 0.000 2.353 230 L HA 0.700 5.040 4.340 0.000 0.000 0.270 230 L C -1.329 175.586 176.870 0.075 0.000 1.003 230 L CA -0.514 54.389 54.840 0.106 0.000 0.862 230 L CB 0.929 43.008 42.059 0.034 0.000 1.221 230 L HN 0.376 nan 8.230 nan 0.000 0.430 231 V N 5.166 125.148 119.914 0.113 0.000 2.439 231 V HA 0.677 4.797 4.120 0.000 0.000 0.282 231 V C 0.945 177.042 176.094 0.004 0.000 1.039 231 V CA 0.195 62.537 62.300 0.071 0.000 0.913 231 V CB 0.725 32.655 31.823 0.178 0.000 0.983 231 V HN 0.826 nan 8.190 nan 0.000 0.460 232 G N 3.086 111.887 108.800 0.001 0.000 2.964 232 G HA2 0.290 4.250 3.960 0.000 0.000 0.191 232 G HA3 0.290 4.250 3.960 0.000 0.000 0.191 232 G C 1.409 176.306 174.900 -0.005 0.000 1.978 232 G CA 0.459 45.560 45.100 0.001 0.000 0.861 232 G HN 0.911 nan 8.290 nan 0.000 0.584 233 G N 0.751 109.550 108.800 -0.000 0.000 2.507 233 G HA2 0.003 3.963 3.960 0.000 0.000 0.221 233 G HA3 0.003 3.963 3.960 0.000 0.000 0.221 233 G C 1.785 176.677 174.900 -0.013 0.000 1.119 233 G CA 1.815 46.912 45.100 -0.006 0.000 0.751 233 G HN 0.857 nan 8.290 nan 0.000 0.574 234 A N 0.732 123.553 122.820 0.002 0.000 2.208 234 A HA 0.261 4.581 4.320 0.000 0.000 0.209 234 A C 2.491 180.084 177.584 0.014 0.000 1.161 234 A CA 1.538 53.593 52.037 0.030 0.000 0.782 234 A CB -0.260 18.777 19.000 0.062 0.000 0.816 234 A HN 0.616 nan 8.150 nan 0.000 0.477 235 S N -0.385 115.239 115.700 -0.127 0.000 2.522 235 S HA 0.088 4.558 4.470 0.000 0.000 0.227 235 S C 1.211 175.627 174.600 -0.307 0.000 0.986 235 S CA 0.551 58.427 58.200 -0.539 0.000 0.929 235 S CB -0.431 62.379 63.200 -0.650 0.000 0.769 235 S HN 0.436 nan 8.310 nan 0.000 0.529 236 L N 0.244 121.363 121.223 -0.173 0.000 2.629 236 L HA 0.363 4.703 4.340 0.000 0.000 0.230 236 L C 0.328 177.121 176.870 -0.128 0.000 1.151 236 L CA 0.114 54.820 54.840 -0.223 0.000 0.924 236 L CB -0.109 41.837 42.059 -0.188 0.000 1.137 236 L HN 0.162 nan 8.230 nan 0.000 0.457 237 K N -0.498 119.881 120.400 -0.035 0.000 2.444 237 K HA 0.359 4.679 4.320 0.000 0.000 0.252 237 K C -1.792 174.863 176.600 0.091 0.000 0.993 237 K CA -1.683 54.613 56.287 0.015 0.000 0.847 237 K CB 1.691 34.203 32.500 0.021 0.000 1.340 237 K HN -0.404 nan 8.250 nan 0.000 0.446 238 P HA -0.231 nan 4.420 nan 0.000 0.220 238 P C 0.527 177.887 177.300 0.101 0.000 1.148 238 P CA 1.404 64.555 63.100 0.085 0.000 0.803 238 P CB 0.197 31.926 31.700 0.047 0.000 0.782 239 E N -0.976 119.280 120.200 0.094 0.000 2.338 239 E HA -0.191 4.159 4.350 0.000 0.000 0.197 239 E C 1.826 178.498 176.600 0.121 0.000 1.007 239 E CA 0.244 56.693 56.400 0.081 0.000 0.849 239 E CB -1.199 28.536 29.700 0.059 0.000 0.774 239 E HN 0.084 nan 8.360 nan 0.000 0.506 240 F N 2.409 122.370 119.950 0.018 0.000 2.147 240 F HA -0.246 4.281 4.527 -0.000 0.000 0.301 240 F C 1.907 177.734 175.800 0.046 0.000 1.084 240 F CA 1.299 59.320 58.000 0.035 0.000 1.268 240 F CB -0.266 38.769 39.000 0.059 0.000 1.009 240 F HN -0.113 nan 8.300 nan 0.000 0.486 241 V N 0.160 120.043 119.914 -0.053 0.000 2.515 241 V HA -0.275 3.845 4.120 0.000 0.000 0.250 241 V C 2.103 178.145 176.094 -0.087 0.000 1.058 241 V CA 2.086 64.316 62.300 -0.117 0.000 1.064 241 V CB -0.717 31.098 31.823 -0.015 0.000 0.675 241 V HN 0.262 nan 8.190 nan 0.000 0.461 242 D N 0.162 120.541 120.400 -0.034 0.000 2.144 242 D HA -0.067 4.573 4.640 0.000 0.000 0.200 242 D C 2.085 178.374 176.300 -0.019 0.000 0.978 242 D CA 1.211 55.205 54.000 -0.011 0.000 0.833 242 D CB -0.086 40.718 40.800 0.006 0.000 0.961 242 D HN 0.407 nan 8.370 nan 0.000 0.470 243 I N 0.714 121.253 120.570 -0.051 0.000 2.315 243 I HA -0.194 3.977 4.170 0.000 0.000 0.248 243 I C 2.414 178.567 176.117 0.060 0.000 1.117 243 I CA 0.592 61.876 61.300 -0.026 0.000 1.404 243 I CB -0.144 37.830 38.000 -0.043 0.000 1.071 243 I HN -0.072 nan 8.210 nan 0.000 0.419 244 I N 1.135 121.626 120.570 -0.133 0.000 2.208 244 I HA -0.294 3.876 4.170 0.000 0.000 0.245 244 I C 1.262 177.427 176.117 0.080 0.000 1.097 244 I CA 1.399 62.648 61.300 -0.085 0.000 1.363 244 I CB -0.339 37.494 38.000 -0.279 0.000 1.051 244 I HN 0.324 nan 8.210 nan 0.000 0.413 245 N N 1.040 119.764 118.700 0.040 0.000 2.346 245 N HA 0.175 4.915 4.740 0.000 0.000 0.225 245 N C 1.435 176.913 175.510 -0.054 0.000 1.144 245 N CA 0.442 53.524 53.050 0.053 0.000 0.837 245 N CB 0.528 39.109 38.487 0.156 0.000 1.069 245 N HN 0.232 nan 8.380 nan 0.000 0.487 246 A N 1.130 123.955 122.820 0.009 0.000 2.032 246 A HA -0.163 4.157 4.320 0.000 0.000 0.221 246 A C 1.818 179.287 177.584 -0.193 0.000 1.165 246 A CA 1.310 53.356 52.037 0.015 0.000 0.645 246 A CB -0.042 19.159 19.000 0.336 0.000 0.807 246 A HN 0.097 nan 8.150 nan 0.000 0.453 247 K N -0.083 120.016 120.400 -0.502 0.000 2.469 247 K HA 0.134 4.454 4.320 0.000 0.000 0.201 247 K C -0.300 176.001 176.600 -0.499 0.000 1.028 247 K CA 0.049 55.991 56.287 -0.575 0.000 1.170 247 K CB 0.000 32.007 32.500 -0.823 0.000 0.874 247 K HN 0.578 nan 8.250 nan 0.000 0.507 248 H N 0.000 119.012 119.070 -0.097 0.000 2.539 248 H HA 0.000 4.556 4.556 0.000 0.000 0.296 248 H CA 0.000 56.010 56.048 -0.064 0.000 1.023 248 H CB 0.000 29.731 29.762 -0.051 0.000 1.292 248 H HN 0.000 nan 8.280 nan 0.000 0.496