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 1a3g_1_B DATA FIRST_RESID 4 DATA SEQUENCE KADYIWFNGE MVRWEDAKVH VMSHALHYGT SVFEGIRCYD SHKGPVVFRH DATA SEQUENCE REHMQRLHDS AKIYRFPVSQ SIDELMEACR DVIRKNNLTS AYIRPLIFVG DATA SEQUENCE DVGMGVNPPA GYSTDVIIAA FPWXXXXXXX XXXQGIDAMV SSWNRAAPNT DATA SEQUENCE IPTAAKAGGN YLSSLLVGSE ARRHGYQEGI ALDVNGYISE GAGENLFEVK DATA SEQUENCE DGVLFTPPFT SSALPGITRD AIIKLAKELG IEVREQVLSR ESLYLADEVF DATA SEQUENCE MSGTAAEITP VRSVDGIQVG EGRCGPVTKR IQQAFFGLFT GETEDKWGWL DATA SEQUENCE DQVNQ 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 K HA 0.000 nan 4.320 nan 0.000 0.191 4 K C 0.000 176.232 176.600 -0.614 0.000 0.988 4 K CA 0.000 55.781 56.287 -0.844 0.000 0.838 4 K CB 0.000 32.017 32.500 -0.805 0.000 1.064 5 A N 0.384 122.716 122.820 -0.812 0.000 2.645 5 A HA 0.480 4.798 4.320 -0.002 0.000 0.291 5 A C -2.316 175.048 177.584 -0.367 0.000 1.030 5 A CA -0.503 51.327 52.037 -0.344 0.000 0.566 5 A CB 0.676 19.631 19.000 -0.076 0.000 1.527 5 A HN 0.717 nan 8.150 nan 0.000 0.684 6 D N -1.967 118.356 120.400 -0.128 0.000 2.990 6 D HA 0.611 5.249 4.640 -0.002 0.000 0.227 6 D C -1.530 174.607 176.300 -0.272 0.000 1.249 6 D CA -0.262 53.608 54.000 -0.217 0.000 0.891 6 D CB 1.210 41.747 40.800 -0.439 0.000 1.647 6 D HN 1.069 nan 8.370 nan 0.000 0.530 7 Y N -0.047 120.455 120.300 0.337 0.000 2.846 7 Y HA -0.076 4.472 4.550 -0.002 0.000 0.025 7 Y C -1.290 174.805 175.900 0.324 0.000 2.225 7 Y CA -0.563 57.701 58.100 0.274 0.000 1.195 7 Y CB -0.978 37.604 38.460 0.203 0.000 1.894 7 Y HN 0.576 nan 8.280 nan 0.000 0.280 8 I N 3.026 123.849 120.570 0.421 0.000 2.406 8 I HA 0.244 4.413 4.170 -0.002 0.000 0.290 8 I C 0.322 176.676 176.117 0.395 0.000 0.999 8 I CA -0.816 60.672 61.300 0.314 0.000 1.124 8 I CB 1.191 39.247 38.000 0.094 0.000 1.289 8 I HN 0.662 nan 8.210 nan 0.000 0.441 9 W N 7.733 129.126 121.300 0.155 0.000 2.034 9 W HA 0.260 4.918 4.660 -0.002 0.000 0.357 9 W C -1.026 175.617 176.519 0.208 0.000 1.326 9 W CA 0.574 58.018 57.345 0.166 0.000 1.318 9 W CB 0.611 30.142 29.460 0.119 0.000 1.193 9 W HN 0.297 nan 8.180 nan 0.000 0.620 10 F N 5.217 125.125 119.950 -0.070 0.000 2.925 10 F HA 0.114 4.640 4.527 -0.002 0.000 0.347 10 F C -0.302 175.216 175.800 -0.471 0.000 1.187 10 F CA -1.632 56.309 58.000 -0.099 0.000 1.189 10 F CB -0.258 38.717 39.000 -0.043 0.000 1.479 10 F HN 0.526 nan 8.300 nan 0.000 0.645 11 N N 3.697 122.413 118.700 0.027 0.000 2.708 11 N HA -0.207 4.531 4.740 -0.002 0.000 0.251 11 N C 1.144 176.275 175.510 -0.632 0.000 1.017 11 N CA 1.873 54.792 53.050 -0.219 0.000 0.742 11 N CB -0.943 37.527 38.487 -0.029 0.000 0.943 11 N HN 1.522 nan 8.380 nan 0.000 0.539 12 G N -1.496 106.332 108.800 -1.619 0.000 2.176 12 G HA2 -0.290 3.668 3.960 -0.002 0.000 0.253 12 G HA3 -0.290 3.668 3.960 -0.002 0.000 0.253 12 G C -0.215 174.194 174.900 -0.818 0.000 0.979 12 G CA 0.683 45.063 45.100 -1.200 0.000 0.641 12 G HN 0.521 nan 8.290 nan 0.000 0.530 13 E N -0.208 119.524 120.200 -0.780 0.000 2.369 13 E HA 0.615 4.964 4.350 -0.002 0.000 0.270 13 E C 0.089 176.559 176.600 -0.217 0.000 0.909 13 E CA -0.992 55.200 56.400 -0.347 0.000 0.775 13 E CB 1.248 30.818 29.700 -0.217 0.000 1.270 13 E HN 0.161 nan 8.360 nan 0.000 0.445 14 M N 1.214 120.806 119.600 -0.014 0.000 2.367 14 M HA 0.491 4.970 4.480 -0.002 0.000 0.339 14 M C -0.322 176.096 176.300 0.197 0.000 1.177 14 M CA -0.848 54.548 55.300 0.159 0.000 1.068 14 M CB 1.343 33.999 32.600 0.093 0.000 1.602 14 M HN 0.206 nan 8.290 nan 0.000 0.457 15 V N 2.181 122.307 119.914 0.354 0.000 2.851 15 V HA 0.380 4.499 4.120 -0.002 0.000 0.307 15 V C -0.027 176.283 176.094 0.360 0.000 1.129 15 V CA -0.996 61.486 62.300 0.304 0.000 0.932 15 V CB 2.660 34.623 31.823 0.233 0.000 1.024 15 V HN 0.808 nan 8.190 nan 0.000 0.426 16 R N 2.419 123.072 120.500 0.255 0.000 2.638 16 R HA -0.058 4.281 4.340 -0.002 0.000 0.268 16 R C 1.213 177.589 176.300 0.126 0.000 1.006 16 R CA 0.073 56.199 56.100 0.042 0.000 1.088 16 R CB 0.460 30.782 30.300 0.037 0.000 0.950 16 R HN 0.933 nan 8.270 nan 0.000 0.419 17 W N 2.958 124.181 121.300 -0.129 0.000 2.321 17 W HA -0.230 4.429 4.660 -0.002 0.000 0.285 17 W C 0.102 176.612 176.519 -0.015 0.000 1.213 17 W CA 1.711 59.027 57.345 -0.049 0.000 1.205 17 W CB 0.284 29.692 29.460 -0.086 0.000 1.134 17 W HN 0.627 nan 8.180 nan 0.000 0.549 18 E N -0.446 119.888 120.200 0.224 0.000 2.465 18 E HA -0.026 4.323 4.350 -0.002 0.000 0.191 18 E C 0.475 177.108 176.600 0.055 0.000 1.053 18 E CA 0.483 56.964 56.400 0.136 0.000 0.869 18 E CB -0.312 29.475 29.700 0.144 0.000 0.977 18 E HN 0.078 nan 8.360 nan 0.000 0.483 19 D N 0.270 120.703 120.400 0.056 0.000 2.431 19 D HA 0.160 4.798 4.640 -0.002 0.000 0.213 19 D C -0.116 176.233 176.300 0.081 0.000 1.130 19 D CA -0.027 54.004 54.000 0.052 0.000 0.834 19 D CB 0.563 41.396 40.800 0.054 0.000 0.985 19 D HN 0.118 nan 8.370 nan 0.000 0.504 20 A N 1.214 124.082 122.820 0.079 0.000 2.798 20 A HA 0.397 4.715 4.320 -0.002 0.000 0.316 20 A C 0.274 177.931 177.584 0.121 0.000 1.506 20 A CA -0.175 52.012 52.037 0.250 0.000 1.162 20 A CB -0.010 19.044 19.000 0.089 0.000 1.138 20 A HN -0.125 nan 8.150 nan 0.000 0.532 21 K N 0.384 120.901 120.400 0.194 0.000 2.340 21 K HA 0.764 5.082 4.320 -0.002 0.000 0.244 21 K C -1.415 175.301 176.600 0.193 0.000 0.973 21 K CA -0.692 55.659 56.287 0.106 0.000 0.828 21 K CB 2.842 35.371 32.500 0.049 0.000 1.226 21 K HN 0.293 nan 8.250 nan 0.000 0.437 22 V N 1.520 121.514 119.914 0.134 0.000 2.888 22 V HA 0.166 4.284 4.120 -0.002 0.000 0.309 22 V C -1.100 175.065 176.094 0.117 0.000 1.114 22 V CA -0.777 61.643 62.300 0.200 0.000 0.940 22 V CB 1.838 33.832 31.823 0.284 0.000 1.021 22 V HN 0.820 nan 8.190 nan 0.000 0.426 23 H N 2.869 122.000 119.070 0.101 0.000 2.972 23 H HA 0.116 4.670 4.556 -0.002 0.000 0.343 23 H C 0.885 176.260 175.328 0.079 0.000 1.054 23 H CA 1.051 57.141 56.048 0.070 0.000 1.412 23 H CB 1.461 31.257 29.762 0.056 0.000 1.385 23 H HN 0.359 nan 8.280 nan 0.000 0.600 24 V N 4.538 124.124 119.914 -0.548 0.000 3.026 24 V HA -0.171 3.947 4.120 -0.002 0.000 0.265 24 V C 0.987 177.141 176.094 0.101 0.000 1.121 24 V CA 1.400 63.568 62.300 -0.220 0.000 1.142 24 V CB -0.425 31.228 31.823 -0.284 0.000 0.730 24 V HN 0.732 nan 8.190 nan 0.000 0.503 25 M N -0.507 119.268 119.600 0.292 0.000 2.869 25 M HA 0.299 4.778 4.480 -0.002 0.000 0.338 25 M C 0.341 176.752 176.300 0.186 0.000 1.227 25 M CA 0.166 55.606 55.300 0.234 0.000 0.946 25 M CB 0.185 32.885 32.600 0.167 0.000 1.299 25 M HN 0.089 nan 8.290 nan 0.000 0.518 26 S N 0.106 115.953 115.700 0.245 0.000 2.537 26 S HA 0.168 4.636 4.470 -0.002 0.000 0.275 26 S C 1.139 175.902 174.600 0.273 0.000 1.272 26 S CA -0.342 58.005 58.200 0.244 0.000 1.050 26 S CB 1.401 64.783 63.200 0.303 0.000 0.961 26 S HN 0.444 nan 8.310 nan 0.000 0.496 27 H N 3.815 122.952 119.070 0.111 0.000 2.255 27 H HA -0.239 4.316 4.556 -0.002 0.000 0.290 27 H C 2.220 177.609 175.328 0.102 0.000 1.087 27 H CA 2.491 58.601 56.048 0.104 0.000 1.213 27 H CB -0.689 29.142 29.762 0.115 0.000 1.349 27 H HN 0.771 nan 8.280 nan 0.000 0.487 28 A N 0.425 123.378 122.820 0.221 0.000 1.997 28 A HA -0.188 4.130 4.320 -0.002 0.000 0.221 28 A C 2.719 180.306 177.584 0.006 0.000 1.172 28 A CA 1.803 53.908 52.037 0.113 0.000 0.645 28 A CB -0.950 18.179 19.000 0.214 0.000 0.813 28 A HN 0.506 nan 8.150 nan 0.000 0.454 29 L N -2.283 118.942 121.223 0.003 0.000 2.313 29 L HA -0.099 4.240 4.340 -0.002 0.000 0.214 29 L C 2.263 178.954 176.870 -0.298 0.000 1.119 29 L CA 1.263 56.021 54.840 -0.137 0.000 0.809 29 L CB -0.309 41.660 42.059 -0.149 0.000 0.933 29 L HN 0.536 nan 8.230 nan 0.000 0.449 30 H N -2.673 116.223 119.070 -0.290 0.000 2.439 30 H HA 0.022 4.576 4.556 -0.002 0.000 0.299 30 H C 0.897 175.950 175.328 -0.458 0.000 1.033 30 H CA 1.025 56.779 56.048 -0.490 0.000 1.348 30 H CB 0.260 29.473 29.762 -0.915 0.000 1.449 30 H HN 0.116 nan 8.280 nan 0.000 0.544 31 Y N -0.638 119.653 120.300 -0.015 0.000 2.467 31 Y HA 0.336 4.885 4.550 -0.002 0.000 0.250 31 Y C 1.550 177.395 175.900 -0.090 0.000 1.155 31 Y CA 0.012 58.043 58.100 -0.114 0.000 1.249 31 Y CB 0.174 38.418 38.460 -0.359 0.000 1.146 31 Y HN 0.297 nan 8.280 nan 0.000 0.524 32 G N 0.897 109.716 108.800 0.032 0.000 2.198 32 G HA2 -0.315 3.644 3.960 -0.002 0.000 0.260 32 G HA3 -0.315 3.644 3.960 -0.002 0.000 0.260 32 G C 0.531 175.467 174.900 0.060 0.000 1.025 32 G CA 0.706 45.829 45.100 0.038 0.000 0.769 32 G HN 0.415 nan 8.290 nan 0.000 0.507 33 T N -0.898 113.692 114.554 0.060 0.000 3.467 33 T HA 0.583 4.931 4.350 -0.002 0.000 0.232 33 T C 0.777 175.537 174.700 0.100 0.000 0.876 33 T CA 0.407 62.577 62.100 0.116 0.000 0.939 33 T CB 0.144 69.061 68.868 0.081 0.000 1.165 33 T HN 1.148 nan 8.240 nan 0.000 0.615 34 S N -0.270 115.523 115.700 0.155 0.000 2.689 34 S HA 0.843 5.311 4.470 -0.002 0.000 0.306 34 S C -0.769 173.994 174.600 0.271 0.000 1.104 34 S CA -0.942 57.380 58.200 0.203 0.000 0.973 34 S CB 2.034 65.319 63.200 0.143 0.000 1.121 34 S HN 0.220 nan 8.310 nan 0.000 0.523 35 V N 2.132 122.229 119.914 0.306 0.000 2.686 35 V HA 0.770 4.888 4.120 -0.002 0.000 0.306 35 V C -1.420 174.873 176.094 0.331 0.000 1.065 35 V CA -0.692 61.785 62.300 0.296 0.000 0.894 35 V CB 1.486 33.486 31.823 0.295 0.000 1.004 35 V HN 0.931 nan 8.190 nan 0.000 0.424 36 F N 3.177 123.166 119.950 0.064 0.000 2.675 36 F HA 0.926 5.451 4.527 -0.002 0.000 0.324 36 F C -0.682 175.136 175.800 0.029 0.000 1.106 36 F CA -0.792 57.223 58.000 0.026 0.000 0.970 36 F CB 1.659 40.642 39.000 -0.028 0.000 1.385 36 F HN 0.316 nan 8.300 nan 0.000 0.489 37 E N -0.219 120.083 120.200 0.170 0.000 2.393 37 E HA 0.562 4.910 4.350 -0.002 0.000 0.273 37 E C -1.309 175.342 176.600 0.086 0.000 0.918 37 E CA -0.960 55.459 56.400 0.032 0.000 0.773 37 E CB 2.115 31.833 29.700 0.029 0.000 1.275 37 E HN 1.036 nan 8.360 nan 0.000 0.451 38 G N 1.491 110.290 108.800 -0.001 0.000 2.644 38 G HA2 0.665 4.624 3.960 -0.002 0.000 0.300 38 G HA3 0.665 4.624 3.960 -0.002 0.000 0.300 38 G C -0.530 174.069 174.900 -0.501 0.000 1.395 38 G CA -0.347 44.667 45.100 -0.144 0.000 0.964 38 G HN 0.259 nan 8.290 nan 0.000 0.511 39 I N 1.650 121.734 120.570 -0.811 0.000 2.730 39 I HA 0.582 4.750 4.170 -0.002 0.000 0.298 39 I C -0.718 175.000 176.117 -0.665 0.000 1.089 39 I CA -1.218 59.613 61.300 -0.782 0.000 1.041 39 I CB 2.656 40.288 38.000 -0.614 0.000 1.235 39 I HN 0.137 nan 8.210 nan 0.000 0.423 40 R N 2.327 122.574 120.500 -0.420 0.000 2.562 40 R HA 0.471 4.810 4.340 -0.002 0.000 0.298 40 R C -1.365 174.676 176.300 -0.432 0.000 0.961 40 R CA -0.627 55.196 56.100 -0.463 0.000 0.881 40 R CB 1.957 31.940 30.300 -0.528 0.000 1.159 40 R HN 0.709 nan 8.270 nan 0.000 0.450 41 C N 4.640 123.670 119.300 -0.450 0.000 2.273 41 C HA 0.580 5.038 4.460 -0.002 0.000 0.328 41 C C -0.894 173.864 174.990 -0.388 0.000 1.275 41 C CA -0.497 58.335 59.018 -0.310 0.000 1.704 41 C CB -0.681 26.930 27.740 -0.214 0.000 2.326 41 C HN 0.635 nan 8.230 nan 0.000 0.517 42 Y N 3.029 123.217 120.300 -0.187 0.000 2.377 42 Y HA 0.328 4.877 4.550 -0.003 0.000 0.339 42 Y C 0.454 176.240 175.900 -0.190 0.000 1.011 42 Y CA -0.390 57.527 58.100 -0.305 0.000 1.093 42 Y CB 0.801 38.752 38.460 -0.849 0.000 1.201 42 Y HN 0.597 nan 8.280 nan 0.000 0.455 43 D N 2.169 122.593 120.400 0.041 0.000 2.338 43 D HA 0.134 4.773 4.640 -0.002 0.000 0.255 43 D C 0.011 176.345 176.300 0.056 0.000 1.237 43 D CA 0.302 54.322 54.000 0.035 0.000 0.883 43 D CB 0.653 41.473 40.800 0.034 0.000 1.087 43 D HN 0.615 nan 8.370 nan 0.000 0.485 44 S N 2.406 118.149 115.700 0.071 0.000 2.753 44 S HA 0.266 4.734 4.470 -0.002 0.000 0.302 44 S C 0.822 175.496 174.600 0.124 0.000 1.104 44 S CA -0.580 57.714 58.200 0.156 0.000 0.968 44 S CB 0.354 63.690 63.200 0.226 0.000 1.278 44 S HN 0.610 nan 8.310 nan 0.000 0.549 45 H N -0.486 118.638 119.070 0.089 0.000 2.749 45 H HA 0.481 5.035 4.556 -0.002 0.000 0.306 45 H C 0.601 175.961 175.328 0.053 0.000 1.091 45 H CA 0.318 56.401 56.048 0.057 0.000 1.180 45 H CB -0.550 29.241 29.762 0.048 0.000 1.349 45 H HN 0.775 nan 8.280 nan 0.000 0.570 46 K N -2.553 117.676 120.400 -0.287 0.000 1.658 46 K HA 0.036 4.355 4.320 -0.002 0.000 0.116 46 K C 0.755 177.278 176.600 -0.127 0.000 2.136 46 K CA 0.139 56.267 56.287 -0.264 0.000 0.963 46 K CB -0.696 31.527 32.500 -0.462 0.000 2.269 46 K HN 0.224 nan 8.250 nan 0.000 0.354 47 G N 2.364 111.123 108.800 -0.067 0.000 2.590 47 G HA2 0.305 4.264 3.960 -0.002 0.000 0.276 47 G HA3 0.305 4.264 3.960 -0.002 0.000 0.276 47 G C -2.377 172.517 174.900 -0.010 0.000 1.337 47 G CA -0.824 44.275 45.100 -0.003 0.000 1.030 47 G HN -0.024 nan 8.290 nan 0.000 0.534 48 P HA 0.159 nan 4.420 nan 0.000 0.258 48 P C -0.589 176.710 177.300 -0.001 0.000 1.172 48 P CA 0.261 63.357 63.100 -0.007 0.000 0.762 48 P CB 0.760 32.450 31.700 -0.018 0.000 0.764 49 V N 5.742 125.669 119.914 0.022 0.000 2.623 49 V HA 0.246 4.364 4.120 -0.002 0.000 0.304 49 V C -0.543 175.598 176.094 0.078 0.000 1.054 49 V CA -0.828 61.513 62.300 0.069 0.000 0.882 49 V CB 2.463 34.366 31.823 0.134 0.000 1.002 49 V HN 0.118 nan 8.190 nan 0.000 0.424 50 V N 6.430 126.364 119.914 0.033 0.000 2.461 50 V HA 0.349 4.467 4.120 -0.002 0.000 0.275 50 V C -0.068 176.156 176.094 0.217 0.000 1.047 50 V CA -0.484 61.803 62.300 -0.022 0.000 0.955 50 V CB 0.980 32.599 31.823 -0.340 0.000 0.988 50 V HN 0.697 nan 8.190 nan 0.000 0.471 51 F N 6.308 126.325 119.950 0.111 0.000 2.444 51 F HA 0.443 4.968 4.527 -0.002 0.000 0.360 51 F C 1.239 177.186 175.800 0.245 0.000 1.106 51 F CA -1.179 56.992 58.000 0.285 0.000 1.170 51 F CB -0.279 39.008 39.000 0.478 0.000 1.113 51 F HN 0.645 nan 8.300 nan 0.000 0.521 52 R N 4.435 124.848 120.500 -0.144 0.000 3.188 52 R HA -0.306 4.032 4.340 -0.002 0.000 0.247 52 R C 1.301 177.635 176.300 0.057 0.000 0.918 52 R CA 1.021 56.981 56.100 -0.234 0.000 0.629 52 R CB -2.165 27.708 30.300 -0.712 0.000 1.087 52 R HN 0.901 nan 8.270 nan 0.000 0.462 53 H N 0.945 120.020 119.070 0.007 0.000 2.270 53 H HA -0.116 4.439 4.556 -0.002 0.000 0.299 53 H C 2.290 177.613 175.328 -0.009 0.000 1.077 53 H CA 1.819 57.866 56.048 -0.002 0.000 1.294 53 H CB 0.220 29.981 29.762 -0.002 0.000 1.371 53 H HN 0.434 nan 8.280 nan 0.000 0.491 54 R N 0.634 121.103 120.500 -0.051 0.000 2.081 54 R HA -0.144 4.194 4.340 -0.002 0.000 0.235 54 R C 1.989 178.212 176.300 -0.129 0.000 1.131 54 R CA 1.897 57.901 56.100 -0.161 0.000 0.960 54 R CB 0.025 30.274 30.300 -0.085 0.000 0.856 54 R HN 0.396 nan 8.270 nan 0.000 0.436 55 E N -0.917 119.224 120.200 -0.099 0.000 2.204 55 E HA -0.176 4.173 4.350 -0.002 0.000 0.195 55 E C 1.680 178.168 176.600 -0.186 0.000 0.990 55 E CA 1.428 57.735 56.400 -0.156 0.000 0.821 55 E CB -0.111 29.454 29.700 -0.225 0.000 0.750 55 E HN 0.535 nan 8.360 nan 0.000 0.477 56 H N -1.157 117.815 119.070 -0.164 0.000 2.462 56 H HA 0.052 4.606 4.556 -0.002 0.000 0.292 56 H C 1.504 176.739 175.328 -0.156 0.000 1.049 56 H CA 1.027 56.986 56.048 -0.148 0.000 1.334 56 H CB 0.267 29.958 29.762 -0.120 0.000 1.404 56 H HN 0.069 nan 8.280 nan 0.000 0.544 57 M N -0.293 119.250 119.600 -0.095 0.000 2.236 57 M HA -0.078 4.400 4.480 -0.002 0.000 0.266 57 M C 2.184 178.355 176.300 -0.215 0.000 1.070 57 M CA 1.075 56.263 55.300 -0.186 0.000 1.137 57 M CB -0.568 31.842 32.600 -0.318 0.000 1.378 57 M HN 0.252 nan 8.290 nan 0.000 0.426 58 Q N 0.864 120.549 119.800 -0.192 0.000 2.020 58 Q HA -0.152 4.186 4.340 -0.002 0.000 0.202 58 Q C 2.102 178.059 176.000 -0.072 0.000 0.982 58 Q CA 1.941 57.654 55.803 -0.149 0.000 0.838 58 Q CB -0.333 28.336 28.738 -0.115 0.000 0.899 58 Q HN 0.393 nan 8.270 nan 0.000 0.423 59 R N -0.560 119.884 120.500 -0.094 0.000 2.193 59 R HA -0.066 4.272 4.340 -0.002 0.000 0.229 59 R C 2.167 178.455 176.300 -0.021 0.000 1.110 59 R CA 0.873 56.925 56.100 -0.080 0.000 0.988 59 R CB -0.256 29.955 30.300 -0.147 0.000 0.871 59 R HN 0.406 nan 8.270 nan 0.000 0.458 60 L N -0.149 121.075 121.223 0.003 0.000 2.027 60 L HA -0.193 4.146 4.340 -0.002 0.000 0.206 60 L C 1.995 178.965 176.870 0.166 0.000 1.074 60 L CA 1.603 56.485 54.840 0.070 0.000 0.745 60 L CB -0.431 41.672 42.059 0.073 0.000 0.898 60 L HN 0.334 nan 8.230 nan 0.000 0.433 61 H N 0.265 119.332 119.070 -0.004 0.000 2.319 61 H HA -0.200 4.355 4.556 -0.003 0.000 0.297 61 H C 1.925 177.256 175.328 0.005 0.000 1.097 61 H CA 1.791 57.844 56.048 0.008 0.000 1.285 61 H CB -0.346 29.412 29.762 -0.008 0.000 1.368 61 H HN 0.360 nan 8.280 nan 0.000 0.495 62 D N -0.588 119.878 120.400 0.110 0.000 2.117 62 D HA -0.103 4.536 4.640 -0.002 0.000 0.197 62 D C 2.306 178.621 176.300 0.025 0.000 0.987 62 D CA 1.181 55.200 54.000 0.033 0.000 0.829 62 D CB -0.394 40.397 40.800 -0.015 0.000 0.961 62 D HN 0.180 nan 8.370 nan 0.000 0.460 63 S N -0.133 115.592 115.700 0.042 0.000 2.400 63 S HA -0.142 4.326 4.470 -0.002 0.000 0.232 63 S C 1.947 176.612 174.600 0.109 0.000 1.025 63 S CA 1.149 59.392 58.200 0.071 0.000 0.993 63 S CB -0.079 63.161 63.200 0.065 0.000 0.808 63 S HN 0.380 nan 8.310 nan 0.000 0.478 64 A N 1.051 123.930 122.820 0.098 0.000 1.975 64 A HA 0.068 4.386 4.320 -0.002 0.000 0.215 64 A C 1.945 179.530 177.584 0.002 0.000 1.170 64 A CA 1.122 53.211 52.037 0.087 0.000 0.656 64 A CB -0.359 18.748 19.000 0.178 0.000 0.821 64 A HN 0.442 nan 8.150 nan 0.000 0.449 65 K N 0.129 120.526 120.400 -0.005 0.000 2.032 65 K HA -0.141 4.177 4.320 -0.002 0.000 0.209 65 K C 1.756 178.319 176.600 -0.062 0.000 1.048 65 K CA 1.842 58.110 56.287 -0.032 0.000 0.927 65 K CB -0.341 32.144 32.500 -0.026 0.000 0.712 65 K HN 0.483 nan 8.250 nan 0.000 0.441 66 I N -0.011 120.511 120.570 -0.079 0.000 2.226 66 I HA -0.267 3.902 4.170 -0.002 0.000 0.245 66 I C 1.353 177.302 176.117 -0.280 0.000 1.100 66 I CA 1.330 62.524 61.300 -0.177 0.000 1.374 66 I CB -0.116 37.761 38.000 -0.205 0.000 1.057 66 I HN 0.207 nan 8.210 nan 0.000 0.413 67 Y N 0.145 120.247 120.300 -0.329 0.000 2.461 67 Y HA 0.169 4.718 4.550 -0.002 0.000 0.277 67 Y C 0.969 176.607 175.900 -0.438 0.000 1.182 67 Y CA -0.160 57.633 58.100 -0.512 0.000 1.276 67 Y CB 0.061 37.934 38.460 -0.979 0.000 1.087 67 Y HN 0.012 nan 8.280 nan 0.000 0.519 68 R N -1.893 118.545 120.500 -0.103 0.000 4.000 68 R HA -0.197 4.141 4.340 -0.002 0.000 0.362 68 R C -0.925 175.505 176.300 0.216 0.000 1.183 68 R CA 0.289 56.411 56.100 0.037 0.000 1.011 68 R CB -2.327 28.015 30.300 0.071 0.000 1.501 68 R HN 0.058 nan 8.270 nan 0.000 0.553 69 F N 2.297 122.340 119.950 0.155 0.000 2.538 69 F HA 0.168 4.694 4.527 -0.002 0.000 0.371 69 F C -0.991 174.793 175.800 -0.025 0.000 1.087 69 F CA -2.552 55.518 58.000 0.117 0.000 1.250 69 F CB -0.188 38.884 39.000 0.121 0.000 1.110 69 F HN -0.105 nan 8.300 nan 0.000 0.570 70 P HA 0.262 nan 4.420 nan 0.000 0.279 70 P C -0.957 176.288 177.300 -0.093 0.000 1.239 70 P CA -0.181 62.864 63.100 -0.092 0.000 0.789 70 P CB 2.027 33.592 31.700 -0.225 0.000 0.933 71 V N 2.753 122.610 119.914 -0.095 0.000 2.482 71 V HA 0.065 4.183 4.120 -0.002 0.000 0.295 71 V C 1.343 177.408 176.094 -0.049 0.000 1.026 71 V CA -0.062 62.191 62.300 -0.079 0.000 0.856 71 V CB 1.501 33.228 31.823 -0.159 0.000 1.001 71 V HN 0.582 nan 8.190 nan 0.000 0.424 72 S N 3.457 119.155 115.700 -0.004 0.000 2.368 72 S HA -0.077 4.391 4.470 -0.002 0.000 0.224 72 S C 0.672 175.317 174.600 0.075 0.000 1.029 72 S CA 0.621 58.836 58.200 0.024 0.000 0.988 72 S CB -0.110 63.107 63.200 0.028 0.000 0.838 72 S HN 0.817 nan 8.310 nan 0.000 0.462 73 Q N 2.432 122.310 119.800 0.130 0.000 2.286 73 Q HA 0.473 4.811 4.340 -0.002 0.000 0.257 73 Q C 0.351 176.479 176.000 0.212 0.000 0.941 73 Q CA -0.273 55.633 55.803 0.171 0.000 0.912 73 Q CB 0.855 29.720 28.738 0.211 0.000 1.192 73 Q HN 0.431 nan 8.270 nan 0.000 0.410 74 S N 1.526 117.315 115.700 0.149 0.000 2.606 74 S HA 0.178 4.647 4.470 -0.002 0.000 0.257 74 S C 0.996 175.604 174.600 0.014 0.000 1.327 74 S CA -0.448 57.831 58.200 0.131 0.000 0.984 74 S CB 0.393 63.635 63.200 0.070 0.000 0.941 74 S HN 0.651 nan 8.310 nan 0.000 0.576 75 I N 0.900 121.405 120.570 -0.109 0.000 2.252 75 I HA -0.151 4.018 4.170 -0.002 0.000 0.245 75 I C 1.821 177.839 176.117 -0.165 0.000 1.102 75 I CA 1.698 62.844 61.300 -0.257 0.000 1.385 75 I CB -0.538 37.289 38.000 -0.289 0.000 1.064 75 I HN 0.709 nan 8.210 nan 0.000 0.414 76 D N 0.441 120.787 120.400 -0.089 0.000 2.144 76 D HA -0.194 4.444 4.640 -0.002 0.000 0.199 76 D C 1.954 178.231 176.300 -0.038 0.000 0.984 76 D CA 1.039 55.004 54.000 -0.058 0.000 0.834 76 D CB -0.147 40.641 40.800 -0.021 0.000 0.955 76 D HN 0.391 nan 8.370 nan 0.000 0.465 77 E N 0.061 120.256 120.200 -0.009 0.000 2.152 77 E HA -0.060 4.288 4.350 -0.002 0.000 0.192 77 E C 1.940 178.506 176.600 -0.056 0.000 0.983 77 E CA 0.405 56.819 56.400 0.023 0.000 0.818 77 E CB -0.030 29.727 29.700 0.095 0.000 0.758 77 E HN 0.288 nan 8.360 nan 0.000 0.467 78 L N 0.212 121.368 121.223 -0.111 0.000 2.156 78 L HA -0.117 4.222 4.340 -0.002 0.000 0.208 78 L C 2.415 179.147 176.870 -0.230 0.000 1.095 78 L CA 0.838 55.542 54.840 -0.225 0.000 0.770 78 L CB -0.190 41.755 42.059 -0.189 0.000 0.914 78 L HN 0.203 nan 8.230 nan 0.000 0.439 79 M N -1.105 118.383 119.600 -0.186 0.000 2.077 79 M HA -0.169 4.310 4.480 -0.002 0.000 0.261 79 M C 2.280 178.619 176.300 0.065 0.000 1.070 79 M CA 1.490 56.724 55.300 -0.110 0.000 1.125 79 M CB -0.401 32.075 32.600 -0.206 0.000 1.339 79 M HN 0.147 nan 8.290 nan 0.000 0.409 80 E N 0.570 120.770 120.200 -0.001 0.000 2.085 80 E HA -0.173 4.175 4.350 -0.002 0.000 0.194 80 E C 2.037 178.612 176.600 -0.043 0.000 0.994 80 E CA 1.621 58.027 56.400 0.009 0.000 0.801 80 E CB -0.222 29.494 29.700 0.027 0.000 0.743 80 E HN 0.478 nan 8.360 nan 0.000 0.453 81 A N 0.608 123.334 122.820 -0.158 0.000 1.972 81 A HA -0.208 4.110 4.320 -0.002 0.000 0.219 81 A C 2.558 179.936 177.584 -0.343 0.000 1.169 81 A CA 1.515 53.319 52.037 -0.389 0.000 0.635 81 A CB -1.012 17.331 19.000 -1.095 0.000 0.810 81 A HN 0.439 nan 8.150 nan 0.000 0.446 82 C N -0.580 118.594 119.300 -0.210 0.000 2.462 82 C HA -0.052 4.407 4.460 -0.002 0.000 0.278 82 C C 2.849 177.777 174.990 -0.103 0.000 1.253 82 C CA 1.210 60.155 59.018 -0.122 0.000 1.713 82 C CB -1.236 26.562 27.740 0.097 0.000 2.049 82 C HN 0.667 nan 8.230 nan 0.000 0.477 83 R N 0.722 121.183 120.500 -0.065 0.000 2.082 83 R HA -0.141 4.197 4.340 -0.002 0.000 0.234 83 R C 1.817 178.101 176.300 -0.028 0.000 1.136 83 R CA 2.256 58.320 56.100 -0.060 0.000 0.935 83 R CB -0.680 29.607 30.300 -0.022 0.000 0.842 83 R HN 0.553 nan 8.270 nan 0.000 0.430 84 D N 0.196 120.593 120.400 -0.005 0.000 2.170 84 D HA -0.159 4.479 4.640 -0.002 0.000 0.193 84 D C 1.897 178.226 176.300 0.049 0.000 1.004 84 D CA 1.238 55.258 54.000 0.033 0.000 0.860 84 D CB -0.309 40.539 40.800 0.080 0.000 0.931 84 D HN 0.071 nan 8.370 nan 0.000 0.448 85 V N 0.623 120.559 119.914 0.037 0.000 2.515 85 V HA -0.161 3.958 4.120 -0.002 0.000 0.250 85 V C 2.417 178.552 176.094 0.069 0.000 1.058 85 V CA 0.825 63.179 62.300 0.089 0.000 1.064 85 V CB -0.231 31.635 31.823 0.072 0.000 0.675 85 V HN 0.182 nan 8.190 nan 0.000 0.461 86 I N -0.495 120.081 120.570 0.009 0.000 2.162 86 I HA -0.192 3.977 4.170 -0.002 0.000 0.238 86 I C 2.784 178.915 176.117 0.023 0.000 1.076 86 I CA 1.498 62.796 61.300 -0.003 0.000 1.353 86 I CB -0.315 37.650 38.000 -0.058 0.000 1.063 86 I HN 0.187 nan 8.210 nan 0.000 0.408 87 R N 0.739 121.248 120.500 0.016 0.000 2.113 87 R HA -0.262 4.077 4.340 -0.002 0.000 0.231 87 R C 2.316 178.643 176.300 0.045 0.000 1.129 87 R CA 1.835 57.949 56.100 0.024 0.000 0.915 87 R CB -0.594 29.717 30.300 0.017 0.000 0.837 87 R HN 0.078 nan 8.270 nan 0.000 0.430 88 K N 0.682 121.112 120.400 0.050 0.000 2.189 88 K HA -0.169 4.149 4.320 -0.002 0.000 0.207 88 K C 1.377 178.057 176.600 0.135 0.000 1.046 88 K CA 1.645 57.968 56.287 0.060 0.000 0.928 88 K CB -0.074 32.447 32.500 0.035 0.000 0.720 88 K HN 0.205 nan 8.250 nan 0.000 0.458 89 N N 0.200 118.987 118.700 0.146 0.000 2.280 89 N HA -0.049 4.690 4.740 -0.002 0.000 0.192 89 N C -0.511 175.063 175.510 0.105 0.000 1.109 89 N CA 0.290 53.442 53.050 0.169 0.000 0.855 89 N CB 0.230 38.820 38.487 0.172 0.000 0.974 89 N HN 0.196 nan 8.380 nan 0.000 0.482 90 N N 0.694 119.440 118.700 0.076 0.000 2.726 90 N HA -0.153 4.586 4.740 -0.002 0.000 0.253 90 N C -1.482 174.053 175.510 0.041 0.000 1.059 90 N CA 0.380 53.461 53.050 0.051 0.000 0.701 90 N CB -1.345 37.173 38.487 0.051 0.000 0.899 90 N HN 0.233 nan 8.380 nan 0.000 0.548 91 L N -0.458 120.785 121.223 0.033 0.000 2.333 91 L HA 0.619 4.957 4.340 -0.002 0.000 0.269 91 L C 1.685 178.557 176.870 0.004 0.000 1.010 91 L CA -0.136 54.718 54.840 0.023 0.000 0.818 91 L CB 1.837 43.911 42.059 0.025 0.000 1.306 91 L HN 0.414 nan 8.230 nan 0.000 0.430 92 T N -3.977 110.580 114.554 0.004 0.000 3.138 92 T HA 0.119 4.468 4.350 -0.002 0.000 0.245 92 T C 0.470 175.160 174.700 -0.018 0.000 0.982 92 T CA 0.225 62.322 62.100 -0.005 0.000 1.134 92 T CB 0.312 69.184 68.868 0.006 0.000 1.032 92 T HN 0.496 nan 8.240 nan 0.000 0.442 93 S N 0.927 116.626 115.700 -0.002 0.000 2.659 93 S HA 0.884 5.353 4.470 -0.002 0.000 0.312 93 S C -0.527 174.089 174.600 0.026 0.000 1.114 93 S CA -0.563 57.630 58.200 -0.010 0.000 1.063 93 S CB 1.583 64.794 63.200 0.018 0.000 0.996 93 S HN 0.969 nan 8.310 nan 0.000 0.478 94 A N 2.109 124.900 122.820 -0.047 0.000 2.568 94 A HA 0.759 5.078 4.320 -0.002 0.000 0.291 94 A C -2.093 175.341 177.584 -0.250 0.000 1.159 94 A CA -0.864 51.139 52.037 -0.057 0.000 0.679 94 A CB 0.835 19.780 19.000 -0.091 0.000 1.285 94 A HN 1.021 nan 8.150 nan 0.000 0.428 95 Y N 1.091 121.020 120.300 -0.619 0.000 2.417 95 Y HA 0.600 5.148 4.550 -0.003 0.000 0.336 95 Y C -0.861 174.592 175.900 -0.746 0.000 0.961 95 Y CA -1.026 56.532 58.100 -0.904 0.000 1.215 95 Y CB 0.331 37.917 38.460 -1.456 0.000 1.120 95 Y HN 0.439 nan 8.280 nan 0.000 0.499 96 I N 5.972 125.971 120.570 -0.952 0.000 2.428 96 I HA 0.313 4.482 4.170 -0.002 0.000 0.289 96 I C -0.079 175.612 176.117 -0.711 0.000 1.019 96 I CA -0.384 60.529 61.300 -0.645 0.000 1.351 96 I CB 1.084 38.830 38.000 -0.424 0.000 1.412 96 I HN 0.451 nan 8.210 nan 0.000 0.513 97 R N 7.197 127.507 120.500 -0.317 0.000 2.402 97 R HA 0.529 4.867 4.340 -0.002 0.000 0.290 97 R C -2.849 173.423 176.300 -0.046 0.000 1.321 97 R CA -2.210 53.806 56.100 -0.141 0.000 1.283 97 R CB 0.548 30.905 30.300 0.094 0.000 1.111 97 R HN 0.247 nan 8.270 nan 0.000 0.578 98 P HA 0.222 nan 4.420 nan 0.000 0.286 98 P C -0.827 176.521 177.300 0.079 0.000 1.269 98 P CA -0.309 62.789 63.100 -0.003 0.000 0.787 98 P CB 1.155 32.837 31.700 -0.028 0.000 0.920 99 L N 4.000 125.275 121.223 0.087 0.000 2.333 99 L HA 0.599 4.938 4.340 -0.002 0.000 0.269 99 L C -0.453 176.556 176.870 0.232 0.000 1.010 99 L CA -0.989 53.933 54.840 0.136 0.000 0.818 99 L CB 1.515 43.578 42.059 0.007 0.000 1.306 99 L HN 0.252 nan 8.230 nan 0.000 0.430 100 I N 3.207 123.949 120.570 0.287 0.000 2.500 100 I HA 0.318 4.486 4.170 -0.002 0.000 0.286 100 I C -1.271 175.037 176.117 0.318 0.000 1.063 100 I CA -0.442 61.025 61.300 0.277 0.000 1.062 100 I CB 1.677 39.807 38.000 0.217 0.000 1.223 100 I HN 0.355 nan 8.210 nan 0.000 0.435 101 F N 5.423 125.361 119.950 -0.019 0.000 2.613 101 F HA 0.732 5.257 4.527 -0.003 0.000 0.314 101 F C -1.149 174.603 175.800 -0.080 0.000 1.075 101 F CA -1.423 56.534 58.000 -0.071 0.000 0.945 101 F CB 0.691 39.669 39.000 -0.037 0.000 1.310 101 F HN -0.064 nan 8.300 nan 0.000 0.467 102 V N 2.936 122.780 119.914 -0.117 0.000 2.432 102 V HA 0.527 4.645 4.120 -0.002 0.000 0.271 102 V C 0.890 176.967 176.094 -0.028 0.000 1.046 102 V CA 0.319 62.575 62.300 -0.073 0.000 0.945 102 V CB 0.252 32.137 31.823 0.102 0.000 0.992 102 V HN 1.148 nan 8.190 nan 0.000 0.471 103 G N 3.163 111.868 108.800 -0.157 0.000 2.803 103 G HA2 0.041 4.000 3.960 -0.002 0.000 0.177 103 G HA3 0.041 4.000 3.960 -0.002 0.000 0.177 103 G C -0.172 174.757 174.900 0.049 0.000 1.629 103 G CA -0.145 44.901 45.100 -0.089 0.000 1.077 103 G HN 0.626 nan 8.290 nan 0.000 0.556 104 D N -0.052 120.371 120.400 0.038 0.000 2.468 104 D HA 0.475 5.114 4.640 -0.002 0.000 0.218 104 D C -0.277 176.010 176.300 -0.021 0.000 1.155 104 D CA -0.059 53.961 54.000 0.032 0.000 0.924 104 D CB 0.602 41.414 40.800 0.020 0.000 1.029 104 D HN -0.025 nan 8.370 nan 0.000 0.515 105 V N 1.839 121.723 119.914 -0.050 0.000 3.164 105 V HA 0.751 4.869 4.120 -0.002 0.000 0.313 105 V C 1.272 177.295 176.094 -0.118 0.000 1.188 105 V CA -0.533 61.702 62.300 -0.109 0.000 1.058 105 V CB 1.923 33.629 31.823 -0.195 0.000 1.110 105 V HN 0.521 nan 8.190 nan 0.000 0.453 106 G N -0.087 108.628 108.800 -0.142 0.000 2.583 106 G HA2 0.254 4.213 3.960 -0.002 0.000 0.275 106 G HA3 0.254 4.213 3.960 -0.002 0.000 0.275 106 G C 0.235 175.117 174.900 -0.030 0.000 1.342 106 G CA -0.337 44.711 45.100 -0.086 0.000 1.030 106 G HN 0.460 nan 8.290 nan 0.000 0.520 107 M N 0.879 120.491 119.600 0.019 0.000 2.530 107 M HA 0.258 4.736 4.480 -0.002 0.000 0.231 107 M C 1.098 177.532 176.300 0.223 0.000 1.180 107 M CA -1.343 54.029 55.300 0.119 0.000 0.985 107 M CB -0.114 32.502 32.600 0.026 0.000 1.623 107 M HN 0.424 nan 8.290 nan 0.000 0.475 108 G N -0.747 108.116 108.800 0.104 0.000 2.322 108 G HA2 0.453 4.412 3.960 -0.002 0.000 0.309 108 G HA3 0.453 4.412 3.960 -0.002 0.000 0.309 108 G C 0.912 175.826 174.900 0.024 0.000 1.121 108 G CA -0.617 44.501 45.100 0.029 0.000 0.886 108 G HN 0.129 nan 8.290 nan 0.000 0.447 109 V N 2.877 122.697 119.914 -0.157 0.000 2.313 109 V HA -0.229 3.890 4.120 -0.002 0.000 0.253 109 V C 1.203 177.318 176.094 0.035 0.000 1.070 109 V CA 1.668 63.825 62.300 -0.237 0.000 1.057 109 V CB -0.721 30.874 31.823 -0.380 0.000 0.653 109 V HN 0.654 nan 8.190 nan 0.000 0.450 110 N N 1.248 119.931 118.700 -0.028 0.000 2.437 110 N HA 0.276 5.015 4.740 -0.002 0.000 0.243 110 N C -2.506 172.904 175.510 -0.168 0.000 1.041 110 N CA -1.196 51.831 53.050 -0.038 0.000 0.940 110 N CB 0.553 39.018 38.487 -0.036 0.000 1.133 110 N HN 0.335 nan 8.380 nan 0.000 0.506 111 P HA 0.038 nan 4.420 nan 0.000 0.266 111 P C -2.377 174.656 177.300 -0.445 0.000 1.193 111 P CA -0.683 62.019 63.100 -0.663 0.000 0.770 111 P CB -0.023 30.805 31.700 -1.454 0.000 0.836 112 P HA -0.017 nan 4.420 nan 0.000 0.270 112 P C 0.052 177.319 177.300 -0.054 0.000 1.216 112 P CA 0.316 63.339 63.100 -0.129 0.000 0.788 112 P CB 0.166 31.815 31.700 -0.085 0.000 0.883 113 A N 1.272 124.102 122.820 0.017 0.000 2.327 113 A HA 0.469 4.788 4.320 -0.002 0.000 0.255 113 A C 1.305 178.975 177.584 0.144 0.000 1.099 113 A CA 0.168 52.258 52.037 0.090 0.000 0.801 113 A CB -1.179 17.853 19.000 0.054 0.000 1.062 113 A HN 0.844 nan 8.150 nan 0.000 0.496 114 G N -0.838 108.054 108.800 0.154 0.000 2.422 114 G HA2 -0.231 3.727 3.960 -0.002 0.000 0.301 114 G HA3 -0.231 3.727 3.960 -0.002 0.000 0.301 114 G C 0.010 174.982 174.900 0.120 0.000 0.981 114 G CA 1.269 46.429 45.100 0.100 0.000 0.994 114 G HN 1.844 nan 8.290 nan 0.000 0.514 115 Y N -1.333 118.953 120.300 -0.023 0.000 2.518 115 Y HA 0.867 5.416 4.550 -0.003 0.000 0.332 115 Y C 0.413 176.287 175.900 -0.044 0.000 1.276 115 Y CA -1.920 56.154 58.100 -0.044 0.000 1.418 115 Y CB 0.730 39.151 38.460 -0.066 0.000 1.527 115 Y HN 0.184 nan 8.280 nan 0.000 0.549 116 S N -0.427 115.128 115.700 -0.241 0.000 2.540 116 S HA 0.464 4.933 4.470 -0.002 0.000 0.275 116 S C -1.182 173.260 174.600 -0.262 0.000 1.123 116 S CA -0.746 57.231 58.200 -0.372 0.000 0.907 116 S CB 1.230 64.304 63.200 -0.211 0.000 1.081 116 S HN 0.989 nan 8.310 nan 0.000 0.476 117 T N 0.827 115.192 114.554 -0.314 0.000 2.869 117 T HA 0.463 4.812 4.350 -0.002 0.000 0.295 117 T C -0.593 173.963 174.700 -0.240 0.000 0.987 117 T CA -0.717 61.223 62.100 -0.267 0.000 1.109 117 T CB 0.449 69.199 68.868 -0.197 0.000 0.932 117 T HN 0.348 nan 8.240 nan 0.000 0.518 118 D N 1.756 121.895 120.400 -0.435 0.000 2.264 118 D HA 0.491 5.130 4.640 -0.002 0.000 0.249 118 D C -0.352 175.883 176.300 -0.108 0.000 1.070 118 D CA -0.296 53.510 54.000 -0.323 0.000 0.912 118 D CB 1.862 42.272 40.800 -0.651 0.000 1.193 118 D HN 0.403 nan 8.370 nan 0.000 0.427 119 V N 2.734 122.745 119.914 0.162 0.000 2.656 119 V HA 0.425 4.543 4.120 -0.002 0.000 0.307 119 V C -0.166 176.137 176.094 0.348 0.000 1.051 119 V CA -0.731 61.750 62.300 0.302 0.000 0.893 119 V CB 1.948 34.002 31.823 0.385 0.000 0.999 119 V HN 0.351 nan 8.190 nan 0.000 0.426 120 I N 3.996 124.714 120.570 0.247 0.000 3.067 120 I HA 0.623 4.791 4.170 -0.002 0.000 0.312 120 I C -0.458 175.756 176.117 0.161 0.000 1.073 120 I CA -0.944 60.419 61.300 0.104 0.000 1.016 120 I CB 2.187 40.099 38.000 -0.146 0.000 1.227 120 I HN 0.448 nan 8.210 nan 0.000 0.456 121 I N 3.439 124.090 120.570 0.135 0.000 2.628 121 I HA 0.339 4.508 4.170 -0.002 0.000 0.271 121 I C -0.695 175.473 176.117 0.084 0.000 1.237 121 I CA -0.355 60.966 61.300 0.035 0.000 1.036 121 I CB 1.186 39.124 38.000 -0.103 0.000 1.285 121 I HN 0.574 nan 8.210 nan 0.000 0.500 122 A N 4.177 127.047 122.820 0.083 0.000 2.293 122 A HA 0.939 5.258 4.320 -0.002 0.000 0.302 122 A C -0.111 177.607 177.584 0.223 0.000 1.119 122 A CA -0.244 51.916 52.037 0.206 0.000 0.823 122 A CB 1.250 20.383 19.000 0.221 0.000 1.097 122 A HN 0.794 nan 8.150 nan 0.000 0.491 123 A N 1.014 124.031 122.820 0.329 0.000 2.437 123 A HA 0.723 5.042 4.320 -0.002 0.000 0.293 123 A C -0.855 176.912 177.584 0.305 0.000 1.038 123 A CA -0.502 51.607 52.037 0.121 0.000 0.708 123 A CB 0.555 19.567 19.000 0.020 0.000 1.251 123 A HN 1.615 nan 8.150 nan 0.000 0.409 124 F N 1.030 121.055 119.950 0.126 0.000 2.603 124 F HA 0.875 5.401 4.527 -0.003 0.000 0.317 124 F C -2.798 173.095 175.800 0.155 0.000 1.066 124 F CA -3.371 54.703 58.000 0.124 0.000 0.941 124 F CB 1.219 40.300 39.000 0.135 0.000 1.291 124 F HN 0.278 nan 8.300 nan 0.000 0.472 125 P HA -0.043 nan 4.420 nan 0.000 0.267 125 P C -0.827 176.694 177.300 0.368 0.000 1.205 125 P CA 0.198 63.428 63.100 0.218 0.000 0.765 125 P CB 0.923 32.711 31.700 0.147 0.000 0.828 138 G N 0.204 109.044 108.800 0.067 0.000 2.570 138 G HA2 0.403 4.362 3.960 -0.002 0.000 0.276 138 G HA3 0.403 4.362 3.960 -0.002 0.000 0.276 138 G C 0.690 175.643 174.900 0.088 0.000 1.346 138 G CA 0.323 45.475 45.100 0.086 0.000 1.034 138 G HN 0.709 nan 8.290 nan 0.000 0.512 139 I N -4.918 115.716 120.570 0.107 0.000 3.883 139 I HA 0.314 4.483 4.170 -0.002 0.000 0.305 139 I C -0.676 175.515 176.117 0.124 0.000 1.247 139 I CA 0.131 61.496 61.300 0.109 0.000 1.350 139 I CB 0.300 38.373 38.000 0.122 0.000 1.194 139 I HN 0.242 nan 8.210 nan 0.000 0.441 140 D N 2.617 123.105 120.400 0.146 0.000 4.260 140 D HA 0.004 4.643 4.640 -0.002 0.000 0.245 140 D C -0.215 176.262 176.300 0.296 0.000 1.060 140 D CA 0.938 55.059 54.000 0.200 0.000 1.146 140 D CB -0.818 40.074 40.800 0.153 0.000 0.837 140 D HN 0.622 nan 8.370 nan 0.000 0.390 141 A N 1.824 124.794 122.820 0.250 0.000 2.256 141 A HA 0.892 5.211 4.320 -0.002 0.000 0.318 141 A C 0.534 178.165 177.584 0.079 0.000 1.103 141 A CA -0.565 51.580 52.037 0.180 0.000 0.860 141 A CB 1.124 20.190 19.000 0.109 0.000 1.182 141 A HN 0.572 nan 8.150 nan 0.000 0.501 142 M N 0.150 119.651 119.600 -0.166 0.000 2.518 142 M HA 0.694 5.172 4.480 -0.002 0.000 0.300 142 M C -1.753 174.438 176.300 -0.181 0.000 1.175 142 M CA -0.668 54.359 55.300 -0.454 0.000 0.890 142 M CB 1.903 33.788 32.600 -1.191 0.000 1.710 142 M HN 0.263 nan 8.290 nan 0.000 0.453 143 V N 2.568 122.409 119.914 -0.123 0.000 2.461 143 V HA 0.268 4.386 4.120 -0.002 0.000 0.275 143 V C 0.429 176.494 176.094 -0.048 0.000 1.047 143 V CA -0.168 62.097 62.300 -0.058 0.000 0.955 143 V CB 1.214 33.016 31.823 -0.034 0.000 0.988 143 V HN 0.976 nan 8.190 nan 0.000 0.471 144 S N 3.271 118.968 115.700 -0.004 0.000 2.592 144 S HA 0.116 4.584 4.470 -0.002 0.000 0.271 144 S C 1.377 175.990 174.600 0.022 0.000 1.326 144 S CA 0.059 58.290 58.200 0.050 0.000 1.024 144 S CB 1.084 64.353 63.200 0.116 0.000 0.921 144 S HN 1.054 nan 8.310 nan 0.000 0.527 145 S N 2.747 118.451 115.700 0.007 0.000 2.593 145 S HA 0.164 4.632 4.470 -0.002 0.000 0.217 145 S C -0.152 174.245 174.600 -0.338 0.000 0.966 145 S CA -0.597 57.509 58.200 -0.156 0.000 0.914 145 S CB -0.230 62.845 63.200 -0.208 0.000 0.776 145 S HN 0.653 nan 8.310 nan 0.000 0.523 146 W N 1.706 123.002 121.300 -0.007 0.000 2.578 146 W HA 0.601 5.260 4.660 -0.001 0.000 0.346 146 W C 0.072 176.579 176.519 -0.020 0.000 1.075 146 W CA -0.942 56.397 57.345 -0.011 0.000 1.233 146 W CB 0.933 30.389 29.460 -0.008 0.000 1.358 146 W HN 0.095 nan 8.180 nan 0.000 0.574 147 N N 0.504 119.332 118.700 0.213 0.000 2.457 147 N HA 0.568 5.307 4.740 -0.002 0.000 0.290 147 N C -0.795 174.778 175.510 0.105 0.000 1.232 147 N CA -1.153 51.960 53.050 0.105 0.000 0.852 147 N CB 1.532 40.044 38.487 0.041 0.000 1.313 147 N HN 0.176 nan 8.380 nan 0.000 0.522 148 R N 0.530 121.063 120.500 0.055 0.000 2.532 148 R HA 0.548 4.886 4.340 -0.002 0.000 0.272 148 R C -0.244 176.075 176.300 0.032 0.000 1.032 148 R CA -0.771 55.351 56.100 0.037 0.000 1.089 148 R CB 0.900 31.209 30.300 0.015 0.000 1.098 148 R HN 0.638 nan 8.270 nan 0.000 0.526 149 A N 1.471 124.305 122.820 0.023 0.000 2.622 149 A HA 0.145 4.464 4.320 -0.002 0.000 0.235 149 A C 0.292 177.889 177.584 0.022 0.000 1.013 149 A CA 0.686 52.737 52.037 0.024 0.000 0.765 149 A CB -0.130 18.881 19.000 0.018 0.000 0.921 149 A HN 0.779 nan 8.150 nan 0.000 0.506 150 A N 4.021 126.854 122.820 0.021 0.000 2.272 150 A HA 0.635 4.954 4.320 -0.002 0.000 0.275 150 A C -0.929 176.663 177.584 0.014 0.000 1.096 150 A CA -1.030 51.017 52.037 0.016 0.000 0.822 150 A CB -0.350 18.658 19.000 0.012 0.000 1.088 150 A HN 0.610 nan 8.150 nan 0.000 0.495 151 P HA -0.148 nan 4.420 nan 0.000 0.213 151 P C 0.541 177.841 177.300 0.000 0.000 1.170 151 P CA 2.028 65.134 63.100 0.010 0.000 0.902 151 P CB 0.058 31.766 31.700 0.013 0.000 0.789 152 N N -1.854 116.844 118.700 -0.003 0.000 2.761 152 N HA 0.057 4.795 4.740 -0.002 0.000 0.317 152 N C 0.585 176.087 175.510 -0.014 0.000 1.546 152 N CA 0.007 53.048 53.050 -0.014 0.000 1.015 152 N CB -0.158 38.319 38.487 -0.016 0.000 1.343 152 N HN 0.010 nan 8.380 nan 0.000 0.504 153 T N -2.217 112.334 114.554 -0.005 0.000 3.234 153 T HA 0.341 4.689 4.350 -0.002 0.000 0.235 153 T C 0.474 175.179 174.700 0.009 0.000 0.971 153 T CA 0.175 62.278 62.100 0.005 0.000 1.292 153 T CB 0.001 68.879 68.868 0.016 0.000 0.994 153 T HN 0.070 nan 8.240 nan 0.000 0.412 154 I N 3.451 124.035 120.570 0.022 0.000 2.420 154 I HA 0.396 4.565 4.170 -0.002 0.000 0.282 154 I C -2.694 173.442 176.117 0.031 0.000 1.019 154 I CA -2.769 58.563 61.300 0.053 0.000 1.130 154 I CB 2.006 40.057 38.000 0.085 0.000 1.262 154 I HN 0.169 nan 8.210 nan 0.000 0.454 155 P HA -0.072 nan 4.420 nan 0.000 0.255 155 P C 0.888 178.194 177.300 0.011 0.000 1.161 155 P CA 0.378 63.447 63.100 -0.052 0.000 0.768 155 P CB 0.300 31.894 31.700 -0.177 0.000 0.746 156 T N -0.203 114.348 114.554 -0.005 0.000 3.057 156 T HA 0.102 4.451 4.350 -0.002 0.000 0.254 156 T C 1.491 176.168 174.700 -0.038 0.000 1.094 156 T CA 0.494 62.592 62.100 -0.004 0.000 1.088 156 T CB -0.210 68.658 68.868 0.001 0.000 0.934 156 T HN 0.293 nan 8.240 nan 0.000 0.497 157 A N 0.985 123.760 122.820 -0.074 0.000 2.255 157 A HA 0.684 5.002 4.320 -0.002 0.000 0.206 157 A C 1.157 178.678 177.584 -0.105 0.000 1.193 157 A CA 0.216 52.162 52.037 -0.151 0.000 0.794 157 A CB -0.792 18.088 19.000 -0.199 0.000 0.794 157 A HN 0.774 nan 8.150 nan 0.000 0.481 158 A N -0.340 122.464 122.820 -0.026 0.000 2.355 158 A HA 0.621 4.939 4.320 -0.002 0.000 0.317 158 A C 0.004 177.609 177.584 0.036 0.000 1.094 158 A CA -0.636 51.419 52.037 0.030 0.000 0.764 158 A CB 0.698 19.793 19.000 0.158 0.000 1.230 158 A HN 0.189 nan 8.150 nan 0.000 0.448 159 K N 2.058 122.440 120.400 -0.030 0.000 2.333 159 K HA 0.469 4.788 4.320 -0.002 0.000 0.241 159 K C 0.221 176.801 176.600 -0.033 0.000 1.193 159 K CA -0.036 56.185 56.287 -0.110 0.000 1.142 159 K CB -0.055 32.222 32.500 -0.371 0.000 1.731 159 K HN 0.808 nan 8.250 nan 0.000 0.344 160 A N 0.506 123.401 122.820 0.124 0.000 2.271 160 A HA 0.461 4.780 4.320 -0.002 0.000 0.288 160 A C 1.164 178.947 177.584 0.332 0.000 1.094 160 A CA -0.292 51.830 52.037 0.142 0.000 0.828 160 A CB 0.926 19.902 19.000 -0.041 0.000 1.091 160 A HN 0.670 nan 8.150 nan 0.000 0.493 161 G N -0.178 108.815 108.800 0.322 0.000 2.683 161 G HA2 0.213 4.171 3.960 -0.002 0.000 0.213 161 G HA3 0.213 4.171 3.960 -0.002 0.000 0.213 161 G C 1.150 176.204 174.900 0.256 0.000 1.142 161 G CA 1.026 46.339 45.100 0.354 0.000 0.793 161 G HN 1.085 nan 8.290 nan 0.000 0.534 162 G N 1.305 110.202 108.800 0.162 0.000 2.448 162 G HA2 -0.211 3.747 3.960 -0.002 0.000 0.219 162 G HA3 -0.211 3.747 3.960 -0.002 0.000 0.219 162 G C 1.655 176.631 174.900 0.128 0.000 1.127 162 G CA 0.878 46.047 45.100 0.114 0.000 0.766 162 G HN 0.355 nan 8.290 nan 0.000 0.552 163 N N 0.501 119.301 118.700 0.168 0.000 2.094 163 N HA -0.133 4.606 4.740 -0.002 0.000 0.191 163 N C 1.421 176.931 175.510 -0.000 0.000 1.023 163 N CA 0.827 53.925 53.050 0.079 0.000 0.857 163 N CB -0.589 37.932 38.487 0.057 0.000 1.013 163 N HN 0.409 nan 8.380 nan 0.000 0.426 164 Y N 1.066 121.417 120.300 0.085 0.000 2.751 164 Y HA 0.040 4.589 4.550 -0.002 0.000 0.310 164 Y C 1.861 177.759 175.900 -0.003 0.000 1.176 164 Y CA 0.118 58.252 58.100 0.057 0.000 1.360 164 Y CB -0.682 37.827 38.460 0.080 0.000 0.999 164 Y HN 0.092 nan 8.280 nan 0.000 0.532 165 L N -2.221 119.018 121.223 0.028 0.000 2.179 165 L HA -0.160 4.178 4.340 -0.002 0.000 0.208 165 L C 2.571 179.366 176.870 -0.124 0.000 1.096 165 L CA 0.922 55.734 54.840 -0.046 0.000 0.779 165 L CB -0.468 41.560 42.059 -0.051 0.000 0.922 165 L HN 0.116 nan 8.230 nan 0.000 0.443 166 S N -0.426 115.198 115.700 -0.127 0.000 2.343 166 S HA -0.185 4.284 4.470 -0.002 0.000 0.219 166 S C 2.221 176.731 174.600 -0.148 0.000 1.033 166 S CA 1.824 59.937 58.200 -0.145 0.000 1.014 166 S CB -0.070 63.063 63.200 -0.112 0.000 0.915 166 S HN 0.399 nan 8.310 nan 0.000 0.435 167 S N 2.104 117.697 115.700 -0.178 0.000 2.374 167 S HA -0.086 4.382 4.470 -0.002 0.000 0.227 167 S C 1.783 176.369 174.600 -0.024 0.000 1.037 167 S CA 1.119 59.258 58.200 -0.101 0.000 1.024 167 S CB -0.615 62.503 63.200 -0.136 0.000 0.861 167 S HN 0.453 nan 8.310 nan 0.000 0.456 168 L N 1.483 122.693 121.223 -0.022 0.000 2.042 168 L HA -0.077 4.262 4.340 -0.002 0.000 0.210 168 L C 1.965 178.766 176.870 -0.115 0.000 1.076 168 L CA 1.844 56.662 54.840 -0.037 0.000 0.749 168 L CB -0.979 41.051 42.059 -0.047 0.000 0.893 168 L HN 0.350 nan 8.230 nan 0.000 0.432 169 L N -1.496 119.588 121.223 -0.231 0.000 2.109 169 L HA -0.152 4.187 4.340 -0.002 0.000 0.207 169 L C 2.520 179.263 176.870 -0.213 0.000 1.086 169 L CA 0.464 55.061 54.840 -0.405 0.000 0.760 169 L CB -0.478 41.023 42.059 -0.930 0.000 0.910 169 L HN 0.024 nan 8.230 nan 0.000 0.437 170 V N 0.081 119.942 119.914 -0.088 0.000 2.244 170 V HA -0.185 3.934 4.120 -0.002 0.000 0.244 170 V C 2.622 178.746 176.094 0.050 0.000 1.042 170 V CA 2.099 64.430 62.300 0.052 0.000 1.006 170 V CB -1.258 30.595 31.823 0.049 0.000 0.641 170 V HN 0.537 nan 8.190 nan 0.000 0.446 171 G N 0.291 109.110 108.800 0.031 0.000 2.440 171 G HA2 -0.272 3.686 3.960 -0.002 0.000 0.218 171 G HA3 -0.272 3.686 3.960 -0.002 0.000 0.218 171 G C 1.731 176.657 174.900 0.043 0.000 1.154 171 G CA 1.417 46.547 45.100 0.051 0.000 0.767 171 G HN 0.627 nan 8.290 nan 0.000 0.552 172 S N 0.099 115.805 115.700 0.011 0.000 2.481 172 S HA 0.026 4.495 4.470 -0.002 0.000 0.231 172 S C 1.864 176.459 174.600 -0.008 0.000 0.996 172 S CA 1.163 59.362 58.200 -0.001 0.000 0.942 172 S CB 0.098 63.281 63.200 -0.028 0.000 0.768 172 S HN 0.623 nan 8.310 nan 0.000 0.520 173 E N 1.797 122.009 120.200 0.020 0.000 2.072 173 E HA -0.072 4.276 4.350 -0.002 0.000 0.191 173 E C 2.125 178.731 176.600 0.010 0.000 0.985 173 E CA 0.879 57.285 56.400 0.010 0.000 0.801 173 E CB -0.305 29.491 29.700 0.161 0.000 0.750 173 E HN 0.579 nan 8.360 nan 0.000 0.452 174 A N 1.518 124.399 122.820 0.102 0.000 1.828 174 A HA -0.186 4.133 4.320 -0.002 0.000 0.215 174 A C 2.172 179.894 177.584 0.230 0.000 1.203 174 A CA 1.543 53.690 52.037 0.184 0.000 0.614 174 A CB -0.656 18.430 19.000 0.143 0.000 0.844 174 A HN 0.165 nan 8.150 nan 0.000 0.445 175 R N -1.058 119.526 120.500 0.139 0.000 2.134 175 R HA -0.207 4.131 4.340 -0.002 0.000 0.248 175 R C 2.505 178.855 176.300 0.085 0.000 1.143 175 R CA 1.970 58.135 56.100 0.109 0.000 0.957 175 R CB -0.348 29.989 30.300 0.062 0.000 0.867 175 R HN 0.514 nan 8.270 nan 0.000 0.441 176 R N -0.519 119.989 120.500 0.013 0.000 2.152 176 R HA -0.133 4.206 4.340 -0.002 0.000 0.232 176 R C 1.159 177.468 176.300 0.015 0.000 1.117 176 R CA 1.482 57.549 56.100 -0.054 0.000 0.981 176 R CB -0.022 30.154 30.300 -0.207 0.000 0.870 176 R HN 0.501 nan 8.270 nan 0.000 0.451 177 H N -2.635 116.539 119.070 0.174 0.000 2.551 177 H HA 0.175 4.730 4.556 -0.002 0.000 0.271 177 H C 0.999 176.424 175.328 0.162 0.000 0.984 177 H CA 0.146 56.324 56.048 0.217 0.000 1.164 177 H CB 1.219 31.187 29.762 0.343 0.000 1.437 177 H HN 0.475 nan 8.280 nan 0.000 0.550 178 G N -0.341 108.584 108.800 0.208 0.000 2.253 178 G HA2 -0.264 3.695 3.960 -0.002 0.000 0.209 178 G HA3 -0.264 3.695 3.960 -0.002 0.000 0.209 178 G C -0.199 174.644 174.900 -0.095 0.000 0.997 178 G CA -0.326 44.761 45.100 -0.023 0.000 0.640 178 G HN 0.235 nan 8.290 nan 0.000 0.496 179 Y N 0.219 120.584 120.300 0.108 0.000 2.262 179 Y HA 0.565 5.114 4.550 -0.002 0.000 0.368 179 Y C 1.959 177.908 175.900 0.081 0.000 1.352 179 Y CA 0.683 58.839 58.100 0.093 0.000 1.760 179 Y CB 0.286 38.811 38.460 0.107 0.000 1.627 179 Y HN 0.086 nan 8.280 nan 0.000 0.606 180 Q N -0.891 119.073 119.800 0.272 0.000 2.113 180 Q HA 0.203 4.542 4.340 -0.002 0.000 0.225 180 Q C -0.915 175.181 176.000 0.161 0.000 0.786 180 Q CA -0.014 55.892 55.803 0.171 0.000 0.989 180 Q CB 1.373 30.191 28.738 0.132 0.000 1.174 180 Q HN 0.454 nan 8.270 nan 0.000 0.470 181 E N -0.691 119.616 120.200 0.179 0.000 2.363 181 E HA 0.573 4.921 4.350 -0.002 0.000 0.281 181 E C -1.379 175.283 176.600 0.103 0.000 0.953 181 E CA -0.508 55.972 56.400 0.133 0.000 0.778 181 E CB 1.650 31.426 29.700 0.127 0.000 1.220 181 E HN 0.111 nan 8.360 nan 0.000 0.431 182 G N 3.065 111.911 108.800 0.077 0.000 2.417 182 G HA2 0.628 4.587 3.960 -0.002 0.000 0.320 182 G HA3 0.628 4.587 3.960 -0.002 0.000 0.320 182 G C -0.598 174.325 174.900 0.038 0.000 1.204 182 G CA -0.543 44.583 45.100 0.044 0.000 0.923 182 G HN 0.451 nan 8.290 nan 0.000 0.466 183 I N 1.627 122.206 120.570 0.015 0.000 2.385 183 I HA 0.544 4.713 4.170 -0.002 0.000 0.294 183 I C 0.629 176.750 176.117 0.008 0.000 0.988 183 I CA -0.582 60.724 61.300 0.009 0.000 1.265 183 I CB 1.992 39.986 38.000 -0.010 0.000 1.388 183 I HN 0.516 nan 8.210 nan 0.000 0.480 184 A N 7.044 129.871 122.820 0.012 0.000 2.340 184 A HA 0.822 5.141 4.320 -0.002 0.000 0.331 184 A C -0.603 176.983 177.584 0.002 0.000 1.140 184 A CA -0.602 51.447 52.037 0.020 0.000 0.801 184 A CB 0.946 19.968 19.000 0.037 0.000 1.234 184 A HN 0.661 nan 8.150 nan 0.000 0.469 185 L N 1.262 122.485 121.223 -0.000 0.000 2.387 185 L HA 0.373 4.711 4.340 -0.002 0.000 0.266 185 L C 0.294 177.160 176.870 -0.007 0.000 1.059 185 L CA -1.009 53.822 54.840 -0.014 0.000 0.801 185 L CB 1.215 43.251 42.059 -0.039 0.000 1.223 185 L HN 0.954 nan 8.230 nan 0.000 0.456 186 D N 0.135 120.530 120.400 -0.008 0.000 2.469 186 D HA 0.085 4.723 4.640 -0.002 0.000 0.278 186 D C 0.983 177.259 176.300 -0.040 0.000 1.231 186 D CA -0.416 53.581 54.000 -0.005 0.000 1.075 186 D CB 0.331 41.146 40.800 0.024 0.000 1.121 186 D HN 0.268 nan 8.370 nan 0.000 0.571 187 V N -2.310 117.584 119.914 -0.034 0.000 2.809 187 V HA -0.079 4.040 4.120 -0.002 0.000 0.256 187 V C 1.474 177.503 176.094 -0.108 0.000 1.080 187 V CA 1.071 63.339 62.300 -0.054 0.000 1.102 187 V CB -0.916 30.890 31.823 -0.029 0.000 0.705 187 V HN 0.380 nan 8.190 nan 0.000 0.475 188 N N 1.332 119.939 118.700 -0.154 0.000 2.409 188 N HA 0.077 4.816 4.740 -0.002 0.000 0.179 188 N C 1.710 176.908 175.510 -0.520 0.000 1.032 188 N CA 1.443 54.302 53.050 -0.319 0.000 0.898 188 N CB 0.553 38.839 38.487 -0.335 0.000 0.971 188 N HN 0.782 nan 8.380 nan 0.000 0.441 189 G N -0.458 108.116 108.800 -0.376 0.000 2.176 189 G HA2 -0.237 3.721 3.960 -0.002 0.000 0.232 189 G HA3 -0.237 3.721 3.960 -0.002 0.000 0.232 189 G C -0.269 174.447 174.900 -0.307 0.000 0.986 189 G CA -0.184 44.722 45.100 -0.323 0.000 0.643 189 G HN 0.219 nan 8.290 nan 0.000 0.522 190 Y N 0.092 120.356 120.300 -0.059 0.000 2.340 190 Y HA 0.696 5.243 4.550 -0.005 0.000 0.327 190 Y C 1.522 177.375 175.900 -0.079 0.000 1.321 190 Y CA -1.522 56.532 58.100 -0.076 0.000 1.433 190 Y CB 0.363 38.776 38.460 -0.078 0.000 1.373 190 Y HN 0.114 nan 8.280 nan 0.000 0.538 191 I N 0.419 121.044 120.570 0.091 0.000 2.575 191 I HA 0.027 4.195 4.170 -0.002 0.000 0.285 191 I C 0.936 177.051 176.117 -0.004 0.000 1.085 191 I CA 0.432 61.732 61.300 -0.001 0.000 1.403 191 I CB 1.278 39.244 38.000 -0.057 0.000 1.409 191 I HN 0.679 nan 8.210 nan 0.000 0.557 192 S N 4.150 119.842 115.700 -0.014 0.000 2.738 192 S HA 0.210 4.678 4.470 -0.002 0.000 0.216 192 S C 0.021 174.600 174.600 -0.035 0.000 0.968 192 S CA 0.341 58.532 58.200 -0.015 0.000 0.879 192 S CB 0.276 63.477 63.200 0.001 0.000 0.837 192 S HN 0.847 nan 8.310 nan 0.000 0.622 193 E N -1.592 118.593 120.200 -0.025 0.000 2.310 193 E HA 0.463 4.812 4.350 -0.002 0.000 0.264 193 E C -0.316 176.284 176.600 -0.000 0.000 1.309 193 E CA -0.824 55.562 56.400 -0.023 0.000 0.900 193 E CB -0.001 29.691 29.700 -0.015 0.000 1.496 193 E HN 0.370 nan 8.360 nan 0.000 0.433 194 G N -0.633 108.179 108.800 0.020 0.000 2.522 194 G HA2 0.476 4.435 3.960 -0.002 0.000 0.304 194 G HA3 0.476 4.435 3.960 -0.002 0.000 0.304 194 G C 0.924 175.849 174.900 0.042 0.000 1.210 194 G CA -0.292 44.831 45.100 0.039 0.000 0.960 194 G HN 0.760 nan 8.290 nan 0.000 0.497 195 A N -0.473 122.378 122.820 0.051 0.000 1.923 195 A HA -0.039 4.280 4.320 -0.002 0.000 0.222 195 A C 2.117 179.735 177.584 0.056 0.000 1.258 195 A CA 2.838 54.902 52.037 0.046 0.000 0.670 195 A CB -0.786 18.254 19.000 0.067 0.000 0.834 195 A HN 1.614 nan 8.150 nan 0.000 0.470 196 G N -1.426 107.441 108.800 0.113 0.000 3.829 196 G HA2 0.446 4.404 3.960 -0.002 0.000 0.279 196 G HA3 0.446 4.404 3.960 -0.002 0.000 0.279 196 G C -0.094 174.903 174.900 0.162 0.000 1.008 196 G CA 0.525 45.731 45.100 0.176 0.000 0.840 196 G HN 0.659 nan 8.290 nan 0.000 0.474 197 E N 0.537 120.808 120.200 0.119 0.000 2.390 197 E HA 0.264 4.612 4.350 -0.002 0.000 0.277 197 E C -1.272 175.377 176.600 0.082 0.000 0.939 197 E CA -0.968 55.502 56.400 0.118 0.000 0.769 197 E CB 0.891 30.677 29.700 0.144 0.000 1.251 197 E HN -0.082 nan 8.360 nan 0.000 0.450 198 N N 0.990 119.738 118.700 0.081 0.000 2.415 198 N HA 0.162 4.901 4.740 -0.002 0.000 0.248 198 N C -0.463 175.050 175.510 0.004 0.000 1.271 198 N CA -0.261 52.798 53.050 0.015 0.000 0.913 198 N CB 0.742 39.224 38.487 -0.008 0.000 1.129 198 N HN 0.401 nan 8.380 nan 0.000 0.444 199 L N 1.817 122.959 121.223 -0.135 0.000 2.381 199 L HA 0.559 4.898 4.340 -0.002 0.000 0.274 199 L C -1.638 175.040 176.870 -0.320 0.000 0.988 199 L CA -0.491 54.270 54.840 -0.131 0.000 0.824 199 L CB 0.431 42.435 42.059 -0.091 0.000 1.263 199 L HN 0.359 nan 8.230 nan 0.000 0.410 200 F N 2.707 122.382 119.950 -0.459 0.000 2.522 200 F HA 0.620 5.146 4.527 -0.002 0.000 0.324 200 F C 0.446 176.015 175.800 -0.384 0.000 1.077 200 F CA -0.423 57.257 58.000 -0.534 0.000 0.944 200 F CB 2.075 40.409 39.000 -1.110 0.000 1.175 200 F HN 0.470 nan 8.300 nan 0.000 0.468 201 E N 0.737 120.975 120.200 0.063 0.000 2.336 201 E HA 0.717 5.065 4.350 -0.002 0.000 0.267 201 E C -1.608 175.138 176.600 0.243 0.000 0.906 201 E CA -0.986 55.490 56.400 0.127 0.000 0.781 201 E CB 3.074 32.837 29.700 0.104 0.000 1.261 201 E HN 0.261 nan 8.360 nan 0.000 0.436 202 V N 2.609 122.662 119.914 0.232 0.000 2.588 202 V HA 0.295 4.413 4.120 -0.002 0.000 0.304 202 V C 0.318 176.537 176.094 0.208 0.000 1.042 202 V CA -0.664 61.764 62.300 0.214 0.000 0.877 202 V CB 1.666 33.599 31.823 0.184 0.000 0.996 202 V HN 0.601 nan 8.190 nan 0.000 0.425 203 K N 1.258 121.784 120.400 0.209 0.000 2.446 203 K HA 0.331 4.649 4.320 -0.002 0.000 0.238 203 K C -0.147 176.524 176.600 0.117 0.000 1.193 203 K CA 0.472 56.881 56.287 0.204 0.000 0.782 203 K CB 0.444 33.155 32.500 0.353 0.000 1.506 203 K HN 0.614 nan 8.250 nan 0.000 0.417 204 D N 0.551 121.000 120.400 0.081 0.000 2.517 204 D HA 0.282 4.920 4.640 -0.002 0.000 0.301 204 D C -0.035 176.275 176.300 0.018 0.000 1.202 204 D CA 0.058 54.088 54.000 0.051 0.000 0.910 204 D CB 0.577 41.409 40.800 0.053 0.000 1.021 204 D HN 0.583 nan 8.370 nan 0.000 0.499 205 G N 0.533 109.346 108.800 0.022 0.000 2.203 205 G HA2 -0.272 3.686 3.960 -0.002 0.000 0.263 205 G HA3 -0.272 3.686 3.960 -0.002 0.000 0.263 205 G C 0.359 175.237 174.900 -0.037 0.000 1.012 205 G CA 0.256 45.359 45.100 0.005 0.000 0.749 205 G HN 0.409 nan 8.290 nan 0.000 0.512 206 V N 0.611 120.473 119.914 -0.088 0.000 2.581 206 V HA 0.477 4.596 4.120 -0.002 0.000 0.303 206 V C 1.603 177.501 176.094 -0.326 0.000 1.041 206 V CA -0.549 61.607 62.300 -0.241 0.000 0.907 206 V CB 1.726 33.325 31.823 -0.374 0.000 0.994 206 V HN 0.208 nan 8.190 nan 0.000 0.442 207 L N 3.468 124.518 121.223 -0.289 0.000 1.938 207 L HA 0.117 4.456 4.340 -0.002 0.000 0.212 207 L C -0.171 176.644 176.870 -0.092 0.000 1.085 207 L CA 1.414 56.179 54.840 -0.126 0.000 0.760 207 L CB -0.017 42.066 42.059 0.040 0.000 0.888 207 L HN 0.661 nan 8.230 nan 0.000 0.433 208 F N -0.444 119.542 119.950 0.060 0.000 2.148 208 F HA -0.137 4.389 4.527 -0.001 0.000 0.506 208 F C -0.231 175.491 175.800 -0.130 0.000 1.272 208 F CA 0.264 58.248 58.000 -0.027 0.000 1.627 208 F CB -2.039 36.938 39.000 -0.038 0.000 2.597 208 F HN 0.296 nan 8.300 nan 0.000 0.725 209 T N 1.487 116.012 114.554 -0.048 0.000 2.889 209 T HA 0.707 5.055 4.350 -0.002 0.000 0.315 209 T C -3.176 171.362 174.700 -0.269 0.000 1.291 209 T CA -2.214 59.668 62.100 -0.363 0.000 1.028 209 T CB 3.173 71.569 68.868 -0.787 0.000 1.235 209 T HN 0.075 nan 8.240 nan 0.000 0.491 210 P HA 0.268 nan 4.420 nan 0.000 0.268 210 P C -2.232 174.906 177.300 -0.270 0.000 1.205 210 P CA -0.860 62.106 63.100 -0.223 0.000 0.771 210 P CB -0.025 31.571 31.700 -0.173 0.000 0.858 211 P HA 0.174 nan 4.420 nan 0.000 0.293 211 P C 0.403 177.491 177.300 -0.353 0.000 1.304 211 P CA -0.232 62.604 63.100 -0.440 0.000 0.767 211 P CB 0.521 32.011 31.700 -0.351 0.000 1.247 212 F N -0.472 119.439 119.950 -0.064 0.000 2.234 212 F HA -0.109 4.416 4.527 -0.002 0.000 0.299 212 F C 2.411 178.186 175.800 -0.041 0.000 1.087 212 F CA 1.851 59.818 58.000 -0.054 0.000 1.340 212 F CB -2.485 36.486 39.000 -0.048 0.000 1.031 212 F HN 0.255 nan 8.300 nan 0.000 0.500 213 T N -4.073 110.525 114.554 0.073 0.000 3.139 213 T HA -0.086 4.262 4.350 -0.002 0.000 0.267 213 T C 1.669 176.390 174.700 0.033 0.000 1.164 213 T CA 1.119 63.249 62.100 0.049 0.000 1.075 213 T CB -0.531 68.346 68.868 0.014 0.000 0.904 213 T HN 0.109 nan 8.240 nan 0.000 0.540 214 S N 0.623 116.332 115.700 0.016 0.000 2.614 214 S HA 0.359 4.828 4.470 -0.002 0.000 0.230 214 S C 0.528 175.148 174.600 0.034 0.000 0.952 214 S CA -0.079 58.136 58.200 0.024 0.000 0.949 214 S CB -0.518 62.672 63.200 -0.017 0.000 0.786 214 S HN 0.593 nan 8.310 nan 0.000 0.478 215 S N 0.829 116.560 115.700 0.051 0.000 3.858 215 S HA -0.158 4.310 4.470 -0.002 0.000 0.356 215 S C -0.103 174.522 174.600 0.042 0.000 1.013 215 S CA 0.405 58.633 58.200 0.046 0.000 1.083 215 S CB -1.483 61.734 63.200 0.029 0.000 0.883 215 S HN 0.759 nan 8.310 nan 0.000 0.475 216 A N 0.880 123.750 122.820 0.083 0.000 2.318 216 A HA 0.761 5.079 4.320 -0.002 0.000 0.324 216 A C -0.029 177.637 177.584 0.137 0.000 1.170 216 A CA -0.545 51.548 52.037 0.093 0.000 0.810 216 A CB 0.875 19.927 19.000 0.087 0.000 1.198 216 A HN 0.611 nan 8.150 nan 0.000 0.484 217 L N 3.727 124.982 121.223 0.053 0.000 2.416 217 L HA 0.342 4.680 4.340 -0.002 0.000 0.272 217 L C -1.954 174.909 176.870 -0.011 0.000 1.161 217 L CA -1.811 53.019 54.840 -0.016 0.000 0.845 217 L CB 1.235 43.279 42.059 -0.024 0.000 1.119 217 L HN 0.410 nan 8.230 nan 0.000 0.464 218 P HA 0.089 nan 4.420 nan 0.000 0.252 218 P C -0.068 177.160 177.300 -0.119 0.000 1.694 218 P CA -0.117 62.787 63.100 -0.326 0.000 1.163 218 P CB -0.008 31.183 31.700 -0.849 0.000 1.934 219 G N 1.863 110.663 108.800 0.001 0.000 2.474 219 G HA2 -0.018 3.941 3.960 -0.002 0.000 0.233 219 G HA3 -0.018 3.941 3.960 -0.002 0.000 0.233 219 G C 1.070 175.924 174.900 -0.077 0.000 1.278 219 G CA -0.411 44.677 45.100 -0.019 0.000 0.861 219 G HN 0.324 nan 8.290 nan 0.000 0.567 220 I N 0.995 121.474 120.570 -0.151 0.000 2.852 220 I HA -0.082 4.086 4.170 -0.002 0.000 0.264 220 I C 2.645 178.652 176.117 -0.183 0.000 1.179 220 I CA 0.821 61.961 61.300 -0.267 0.000 1.480 220 I CB -0.373 37.293 38.000 -0.555 0.000 1.111 220 I HN 0.478 nan 8.210 nan 0.000 0.441 221 T N 0.990 115.528 114.554 -0.028 0.000 2.698 221 T HA -0.176 4.173 4.350 -0.002 0.000 0.260 221 T C 1.978 176.689 174.700 0.018 0.000 1.044 221 T CA 1.368 63.482 62.100 0.024 0.000 1.149 221 T CB -0.347 68.565 68.868 0.073 0.000 0.864 221 T HN 0.299 nan 8.240 nan 0.000 0.419 222 R N 1.332 121.903 120.500 0.118 0.000 2.159 222 R HA -0.261 4.077 4.340 -0.002 0.000 0.252 222 R C 2.078 178.495 176.300 0.195 0.000 1.144 222 R CA 2.576 58.845 56.100 0.281 0.000 0.961 222 R CB -0.617 29.802 30.300 0.198 0.000 0.877 222 R HN 0.454 nan 8.270 nan 0.000 0.444 223 D N -0.586 119.842 120.400 0.046 0.000 2.097 223 D HA -0.097 4.541 4.640 -0.002 0.000 0.197 223 D C 1.909 178.156 176.300 -0.089 0.000 0.984 223 D CA 1.766 55.760 54.000 -0.010 0.000 0.826 223 D CB -0.122 40.628 40.800 -0.084 0.000 0.973 223 D HN 0.427 nan 8.370 nan 0.000 0.460 224 A N 0.555 123.225 122.820 -0.250 0.000 1.869 224 A HA -0.225 4.093 4.320 -0.002 0.000 0.218 224 A C 2.421 179.984 177.584 -0.036 0.000 1.203 224 A CA 1.952 53.761 52.037 -0.379 0.000 0.638 224 A CB -1.209 17.588 19.000 -0.338 0.000 0.831 224 A HN 0.425 nan 8.150 nan 0.000 0.450 225 I N -0.545 120.004 120.570 -0.035 0.000 2.145 225 I HA -0.330 3.838 4.170 -0.002 0.000 0.244 225 I C 2.402 178.521 176.117 0.003 0.000 1.075 225 I CA 1.777 63.043 61.300 -0.057 0.000 1.332 225 I CB -0.427 37.462 38.000 -0.184 0.000 1.033 225 I HN 0.355 nan 8.210 nan 0.000 0.410 226 I N 0.461 121.084 120.570 0.090 0.000 2.127 226 I HA -0.327 3.841 4.170 -0.002 0.000 0.241 226 I C 2.541 178.703 176.117 0.075 0.000 1.075 226 I CA 1.584 62.957 61.300 0.121 0.000 1.334 226 I CB -0.281 37.804 38.000 0.142 0.000 1.040 226 I HN 0.099 nan 8.210 nan 0.000 0.405 227 K N 0.492 120.922 120.400 0.050 0.000 2.113 227 K HA -0.158 4.160 4.320 -0.002 0.000 0.208 227 K C 1.907 178.524 176.600 0.029 0.000 1.047 227 K CA 1.366 57.669 56.287 0.026 0.000 0.928 227 K CB -0.256 32.170 32.500 -0.124 0.000 0.716 227 K HN 0.237 nan 8.250 nan 0.000 0.446 228 L N -0.383 120.844 121.223 0.005 0.000 1.973 228 L HA -0.182 4.156 4.340 -0.002 0.000 0.208 228 L C 2.419 179.337 176.870 0.079 0.000 1.073 228 L CA 1.361 56.230 54.840 0.048 0.000 0.746 228 L CB -0.761 41.328 42.059 0.049 0.000 0.891 228 L HN 0.222 nan 8.230 nan 0.000 0.433 229 A N 0.130 122.976 122.820 0.044 0.000 1.971 229 A HA -0.287 4.032 4.320 -0.002 0.000 0.222 229 A C 2.289 179.909 177.584 0.060 0.000 1.182 229 A CA 2.152 54.213 52.037 0.039 0.000 0.649 229 A CB -0.541 18.478 19.000 0.033 0.000 0.818 229 A HN 0.399 nan 8.150 nan 0.000 0.458 230 K N -0.967 119.483 120.400 0.084 0.000 2.057 230 K HA -0.128 4.190 4.320 -0.002 0.000 0.206 230 K C 1.882 178.543 176.600 0.103 0.000 1.050 230 K CA 1.243 57.584 56.287 0.090 0.000 0.935 230 K CB -0.187 32.379 32.500 0.111 0.000 0.715 230 K HN 0.393 nan 8.250 nan 0.000 0.439 231 E N 1.279 121.570 120.200 0.151 0.000 2.077 231 E HA -0.115 4.234 4.350 -0.002 0.000 0.193 231 E C 1.958 178.606 176.600 0.078 0.000 0.989 231 E CA 0.893 57.377 56.400 0.140 0.000 0.800 231 E CB -0.282 29.551 29.700 0.222 0.000 0.746 231 E HN 0.293 nan 8.360 nan 0.000 0.452 232 L N -0.210 121.053 121.223 0.066 0.000 2.633 232 L HA -0.012 4.326 4.340 -0.002 0.000 0.235 232 L C 1.189 178.075 176.870 0.026 0.000 1.163 232 L CA 0.653 55.515 54.840 0.037 0.000 0.859 232 L CB -0.683 41.392 42.059 0.025 0.000 0.973 232 L HN 0.263 nan 8.230 nan 0.000 0.451 233 G N 0.846 109.665 108.800 0.032 0.000 2.160 233 G HA2 -0.260 3.699 3.960 -0.002 0.000 0.244 233 G HA3 -0.260 3.699 3.960 -0.002 0.000 0.244 233 G C 0.223 175.129 174.900 0.011 0.000 1.022 233 G CA -0.112 45.001 45.100 0.021 0.000 0.741 233 G HN 0.306 nan 8.290 nan 0.000 0.508 234 I N -0.110 120.467 120.570 0.012 0.000 2.577 234 I HA 0.393 4.562 4.170 -0.002 0.000 0.300 234 I C 0.741 176.851 176.117 -0.012 0.000 0.990 234 I CA -0.671 60.628 61.300 -0.003 0.000 1.283 234 I CB 1.449 39.450 38.000 0.003 0.000 1.411 234 I HN 0.179 nan 8.210 nan 0.000 0.515 235 E N 3.592 123.767 120.200 -0.042 0.000 2.277 235 E HA 0.490 4.839 4.350 -0.002 0.000 0.274 235 E C -1.490 175.058 176.600 -0.085 0.000 1.022 235 E CA -0.569 55.798 56.400 -0.055 0.000 0.853 235 E CB 1.866 31.522 29.700 -0.074 0.000 1.086 235 E HN 0.342 nan 8.360 nan 0.000 0.397 236 V N 3.985 123.864 119.914 -0.059 0.000 2.680 236 V HA 0.505 4.623 4.120 -0.002 0.000 0.309 236 V C -0.310 175.740 176.094 -0.073 0.000 1.052 236 V CA -0.803 61.461 62.300 -0.060 0.000 0.908 236 V CB 1.783 33.619 31.823 0.022 0.000 1.001 236 V HN 0.657 nan 8.190 nan 0.000 0.431 237 R N 2.142 122.587 120.500 -0.092 0.000 2.435 237 R HA 0.391 4.729 4.340 -0.002 0.000 0.308 237 R C -0.732 175.618 176.300 0.083 0.000 0.975 237 R CA -0.459 55.649 56.100 0.012 0.000 0.867 237 R CB 1.807 32.150 30.300 0.071 0.000 1.171 237 R HN 0.738 nan 8.270 nan 0.000 0.470 238 E N 4.199 124.396 120.200 -0.005 0.000 1.996 238 E HA 0.022 4.370 4.350 -0.002 0.000 0.280 238 E C -0.441 176.113 176.600 -0.076 0.000 1.092 238 E CA -0.053 56.297 56.400 -0.083 0.000 0.862 238 E CB 1.048 30.650 29.700 -0.162 0.000 1.066 238 E HN 0.477 nan 8.360 nan 0.000 0.396 239 Q N 0.474 120.230 119.800 -0.074 0.000 2.462 239 Q HA 0.398 4.737 4.340 -0.002 0.000 0.285 239 Q C -1.071 174.815 176.000 -0.191 0.000 1.035 239 Q CA -0.926 54.810 55.803 -0.112 0.000 0.799 239 Q CB 1.117 29.829 28.738 -0.043 0.000 1.452 239 Q HN 0.163 nan 8.270 nan 0.000 0.404 240 V N 2.139 121.903 119.914 -0.250 0.000 2.872 240 V HA 0.149 4.268 4.120 -0.002 0.000 0.307 240 V C 0.065 175.947 176.094 -0.354 0.000 1.072 240 V CA 0.263 62.359 62.300 -0.340 0.000 1.148 240 V CB 0.273 31.784 31.823 -0.520 0.000 0.954 240 V HN 0.594 nan 8.190 nan 0.000 0.490 241 L N 3.821 124.871 121.223 -0.289 0.000 2.370 241 L HA 0.595 4.933 4.340 -0.002 0.000 0.266 241 L C 0.086 176.895 176.870 -0.102 0.000 1.002 241 L CA -0.452 54.245 54.840 -0.238 0.000 0.818 241 L CB 2.408 44.328 42.059 -0.232 0.000 1.325 241 L HN 0.741 nan 8.230 nan 0.000 0.418 242 S N 0.584 116.231 115.700 -0.089 0.000 2.654 242 S HA 0.408 4.876 4.470 -0.002 0.000 0.283 242 S C 0.778 175.337 174.600 -0.069 0.000 1.180 242 S CA -0.840 57.366 58.200 0.010 0.000 1.021 242 S CB 2.235 65.435 63.200 0.000 0.000 1.018 242 S HN 0.730 nan 8.310 nan 0.000 0.532 243 R N 1.088 121.552 120.500 -0.060 0.000 2.097 243 R HA -0.195 4.144 4.340 -0.002 0.000 0.236 243 R C 1.503 177.632 176.300 -0.286 0.000 1.135 243 R CA 2.376 58.387 56.100 -0.148 0.000 0.934 243 R CB -0.832 29.407 30.300 -0.103 0.000 0.846 243 R HN 0.864 nan 8.270 nan 0.000 0.431 244 E N 0.539 120.625 120.200 -0.189 0.000 2.273 244 E HA -0.167 4.182 4.350 -0.002 0.000 0.198 244 E C 1.797 178.279 176.600 -0.198 0.000 1.002 244 E CA 1.505 57.801 56.400 -0.173 0.000 0.828 244 E CB -0.231 29.493 29.700 0.040 0.000 0.747 244 E HN 0.512 nan 8.360 nan 0.000 0.491 245 S N 0.424 116.018 115.700 -0.177 0.000 2.469 245 S HA -0.107 4.362 4.470 -0.002 0.000 0.238 245 S C 1.821 176.321 174.600 -0.166 0.000 0.998 245 S CA 0.582 58.693 58.200 -0.149 0.000 0.957 245 S CB -0.359 62.732 63.200 -0.181 0.000 0.764 245 S HN 0.251 nan 8.310 nan 0.000 0.514 246 L N -0.604 120.434 121.223 -0.308 0.000 2.141 246 L HA -0.008 4.330 4.340 -0.002 0.000 0.209 246 L C 1.670 178.440 176.870 -0.168 0.000 1.094 246 L CA 1.082 55.751 54.840 -0.286 0.000 0.763 246 L CB -0.522 41.300 42.059 -0.396 0.000 0.908 246 L HN 0.370 nan 8.230 nan 0.000 0.437 247 Y N -1.154 119.153 120.300 0.012 0.000 2.471 247 Y HA 0.133 4.681 4.550 -0.003 0.000 0.286 247 Y C 1.603 177.516 175.900 0.022 0.000 1.188 247 Y CA 0.106 58.218 58.100 0.021 0.000 1.286 247 Y CB -0.299 38.170 38.460 0.016 0.000 1.072 247 Y HN 0.083 nan 8.280 nan 0.000 0.517 248 L N -1.424 119.873 121.223 0.123 0.000 2.878 248 L HA 0.455 4.794 4.340 -0.002 0.000 0.253 248 L C 1.222 178.137 176.870 0.075 0.000 1.135 248 L CA -0.237 54.660 54.840 0.095 0.000 0.943 248 L CB 0.065 42.163 42.059 0.065 0.000 1.307 248 L HN 0.070 nan 8.230 nan 0.000 0.545 249 A N 0.301 123.160 122.820 0.065 0.000 2.327 249 A HA 0.109 4.428 4.320 -0.002 0.000 0.255 249 A C 0.542 178.185 177.584 0.099 0.000 1.099 249 A CA 0.023 52.111 52.037 0.085 0.000 0.801 249 A CB 0.285 19.335 19.000 0.083 0.000 1.062 249 A HN 0.144 nan 8.150 nan 0.000 0.496 250 D N -0.266 120.201 120.400 0.111 0.000 2.216 250 D HA 0.092 4.731 4.640 -0.002 0.000 0.208 250 D C 0.045 176.413 176.300 0.113 0.000 0.960 250 D CA 1.171 55.232 54.000 0.102 0.000 0.861 250 D CB 0.225 41.082 40.800 0.095 0.000 0.985 250 D HN 0.708 nan 8.370 nan 0.000 0.493 251 E N -0.186 120.098 120.200 0.139 0.000 2.314 251 E HA 0.497 4.846 4.350 -0.002 0.000 0.272 251 E C -1.394 175.324 176.600 0.197 0.000 0.884 251 E CA -0.726 55.777 56.400 0.171 0.000 0.753 251 E CB 3.626 33.443 29.700 0.196 0.000 1.213 251 E HN -0.174 nan 8.360 nan 0.000 0.432 252 V N 3.350 123.387 119.914 0.205 0.000 2.760 252 V HA 0.840 4.959 4.120 -0.002 0.000 0.309 252 V C -1.901 174.356 176.094 0.271 0.000 1.077 252 V CA -0.512 61.892 62.300 0.173 0.000 0.910 252 V CB 1.032 32.909 31.823 0.090 0.000 1.008 252 V HN 0.673 nan 8.190 nan 0.000 0.424 253 F N 5.711 125.738 119.950 0.129 0.000 2.619 253 F HA 0.854 5.380 4.527 -0.001 0.000 0.308 253 F C -1.176 174.727 175.800 0.171 0.000 1.097 253 F CA -1.200 56.869 58.000 0.116 0.000 0.953 253 F CB 1.712 40.748 39.000 0.060 0.000 1.287 253 F HN 0.484 nan 8.300 nan 0.000 0.446 254 M N 2.779 122.564 119.600 0.308 0.000 2.573 254 M HA 0.709 5.187 4.480 -0.002 0.000 0.309 254 M C -0.442 176.045 176.300 0.312 0.000 1.202 254 M CA -0.609 54.834 55.300 0.238 0.000 0.975 254 M CB 1.642 34.354 32.600 0.187 0.000 1.600 254 M HN 0.890 nan 8.290 nan 0.000 0.479 255 S N -0.536 115.315 115.700 0.251 0.000 2.556 255 S HA 0.982 5.450 4.470 -0.002 0.000 0.271 255 S C -0.630 174.074 174.600 0.174 0.000 1.135 255 S CA -0.393 57.931 58.200 0.207 0.000 0.858 255 S CB 2.470 65.809 63.200 0.232 0.000 1.114 255 S HN 1.229 nan 8.310 nan 0.000 0.468 256 G N 0.198 109.094 108.800 0.160 0.000 2.519 256 G HA2 0.452 4.410 3.960 -0.002 0.000 0.292 256 G HA3 0.452 4.410 3.960 -0.002 0.000 0.292 256 G C 0.159 175.190 174.900 0.217 0.000 1.507 256 G CA -0.057 45.151 45.100 0.180 0.000 0.806 256 G HN 0.641 nan 8.290 nan 0.000 0.523 257 T N 0.945 115.646 114.554 0.246 0.000 2.685 257 T HA -0.166 4.182 4.350 -0.002 0.000 0.268 257 T C 2.566 177.442 174.700 0.294 0.000 1.034 257 T CA 2.907 65.180 62.100 0.289 0.000 1.149 257 T CB -0.199 68.821 68.868 0.254 0.000 0.860 257 T HN 1.046 nan 8.240 nan 0.000 0.449 258 A N 0.013 122.989 122.820 0.260 0.000 2.178 258 A HA 0.616 4.935 4.320 -0.002 0.000 0.211 258 A C 2.084 179.908 177.584 0.400 0.000 1.157 258 A CA 0.922 53.139 52.037 0.301 0.000 0.780 258 A CB -0.150 18.938 19.000 0.147 0.000 0.828 258 A HN 0.468 nan 8.150 nan 0.000 0.476 259 A N -1.218 121.786 122.820 0.307 0.000 2.431 259 A HA 0.481 4.800 4.320 -0.002 0.000 0.239 259 A C 0.729 178.465 177.584 0.254 0.000 1.230 259 A CA 0.818 53.019 52.037 0.272 0.000 0.928 259 A CB -0.013 19.116 19.000 0.216 0.000 1.006 259 A HN 0.420 nan 8.150 nan 0.000 0.520 260 E N -0.887 119.468 120.200 0.259 0.000 3.365 260 E HA -0.271 4.078 4.350 -0.002 0.000 0.433 260 E C -0.235 176.348 176.600 -0.029 0.000 1.581 260 E CA 2.202 58.667 56.400 0.110 0.000 1.316 260 E CB -0.815 29.097 29.700 0.353 0.000 1.452 260 E HN 0.485 nan 8.360 nan 0.000 0.452 261 I N 1.450 122.009 120.570 -0.018 0.000 2.537 261 I HA 0.191 4.360 4.170 -0.002 0.000 0.276 261 I C -0.691 175.479 176.117 0.089 0.000 1.063 261 I CA -0.314 60.974 61.300 -0.020 0.000 1.144 261 I CB 1.280 39.126 38.000 -0.256 0.000 1.252 261 I HN 0.122 nan 8.210 nan 0.000 0.480 262 T N 6.182 120.841 114.554 0.175 0.000 2.856 262 T HA 0.343 4.692 4.350 -0.002 0.000 0.292 262 T C -2.502 172.321 174.700 0.204 0.000 0.980 262 T CA -1.233 60.970 62.100 0.172 0.000 1.091 262 T CB 1.324 70.297 68.868 0.177 0.000 0.936 262 T HN 0.167 nan 8.240 nan 0.000 0.503 263 P HA 0.465 nan 4.420 nan 0.000 0.294 263 P C -1.106 176.292 177.300 0.164 0.000 1.294 263 P CA -0.537 62.665 63.100 0.170 0.000 0.827 263 P CB 1.024 32.786 31.700 0.103 0.000 0.992 264 V N 4.358 124.379 119.914 0.179 0.000 2.581 264 V HA 0.420 4.538 4.120 -0.002 0.000 0.303 264 V C 1.252 177.428 176.094 0.137 0.000 1.041 264 V CA -0.306 62.084 62.300 0.151 0.000 0.907 264 V CB 1.765 33.676 31.823 0.146 0.000 0.994 264 V HN 0.585 nan 8.190 nan 0.000 0.442 265 R N 1.534 122.108 120.500 0.123 0.000 2.419 265 R HA 0.368 4.707 4.340 -0.002 0.000 0.235 265 R C 0.347 176.715 176.300 0.113 0.000 0.899 265 R CA 0.321 56.486 56.100 0.109 0.000 1.048 265 R CB 0.668 31.021 30.300 0.089 0.000 1.182 265 R HN 0.652 nan 8.270 nan 0.000 0.544 266 S N -0.299 115.480 115.700 0.132 0.000 2.533 266 S HA 0.612 5.080 4.470 -0.002 0.000 0.271 266 S C -1.010 173.701 174.600 0.185 0.000 1.143 266 S CA -0.735 57.553 58.200 0.146 0.000 0.891 266 S CB 2.577 65.854 63.200 0.129 0.000 1.105 266 S HN -0.058 nan 8.310 nan 0.000 0.468 267 V N 2.757 122.798 119.914 0.212 0.000 2.531 267 V HA 0.469 4.588 4.120 -0.002 0.000 0.301 267 V C -0.414 175.844 176.094 0.274 0.000 1.034 267 V CA -0.417 62.018 62.300 0.224 0.000 0.865 267 V CB 1.443 33.390 31.823 0.207 0.000 0.995 267 V HN 1.133 nan 8.190 nan 0.000 0.424 268 D N 3.929 124.461 120.400 0.220 0.000 2.955 268 D HA -0.214 4.425 4.640 -0.002 0.000 0.226 268 D C 1.198 177.616 176.300 0.197 0.000 1.178 268 D CA 1.760 55.875 54.000 0.191 0.000 0.808 268 D CB -0.835 40.081 40.800 0.193 0.000 1.099 268 D HN 1.503 nan 8.370 nan 0.000 0.421 269 G N -0.304 108.636 108.800 0.233 0.000 2.149 269 G HA2 -0.288 3.670 3.960 -0.002 0.000 0.235 269 G HA3 -0.288 3.670 3.960 -0.002 0.000 0.235 269 G C 0.193 175.130 174.900 0.063 0.000 1.018 269 G CA 0.249 45.430 45.100 0.136 0.000 0.728 269 G HN 0.518 nan 8.290 nan 0.000 0.508 270 I N 0.257 120.873 120.570 0.077 0.000 2.447 270 I HA 0.270 4.439 4.170 -0.002 0.000 0.287 270 I C 0.505 176.681 176.117 0.097 0.000 1.023 270 I CA -0.771 60.548 61.300 0.033 0.000 1.083 270 I CB 1.892 39.850 38.000 -0.071 0.000 1.245 270 I HN 0.176 nan 8.210 nan 0.000 0.434 271 Q N 4.154 123.997 119.800 0.073 0.000 2.337 271 Q HA 0.195 4.534 4.340 -0.002 0.000 0.270 271 Q C -0.858 175.203 176.000 0.102 0.000 1.002 271 Q CA -0.157 55.696 55.803 0.083 0.000 0.888 271 Q CB 1.232 30.006 28.738 0.059 0.000 1.222 271 Q HN 0.455 nan 8.270 nan 0.000 0.400 272 V N 4.395 124.374 119.914 0.108 0.000 2.322 272 V HA 0.193 4.311 4.120 -0.002 0.000 0.258 272 V C 0.738 176.888 176.094 0.094 0.000 1.074 272 V CA 0.284 62.652 62.300 0.113 0.000 0.909 272 V CB 0.150 32.045 31.823 0.120 0.000 1.090 272 V HN 1.047 nan 8.190 nan 0.000 0.486 273 G N 4.979 113.831 108.800 0.086 0.000 2.142 273 G HA2 -0.246 3.712 3.960 -0.002 0.000 0.255 273 G HA3 -0.246 3.712 3.960 -0.002 0.000 0.255 273 G C 0.150 175.086 174.900 0.061 0.000 0.803 273 G CA 0.951 46.094 45.100 0.070 0.000 1.195 273 G HN 1.117 nan 8.290 nan 0.000 0.366 274 E N -2.092 118.140 120.200 0.054 0.000 2.824 274 E HA -0.046 4.302 4.350 -0.002 0.000 0.196 274 E C 1.334 177.963 176.600 0.049 0.000 1.325 274 E CA 0.855 57.283 56.400 0.046 0.000 0.734 274 E CB -1.439 28.285 29.700 0.041 0.000 1.131 274 E HN 1.989 nan 8.360 nan 0.000 0.410 275 G N 2.707 111.537 108.800 0.050 0.000 2.258 275 G HA2 -0.350 3.609 3.960 -0.002 0.000 0.277 275 G HA3 -0.350 3.609 3.960 -0.002 0.000 0.277 275 G C 0.349 175.280 174.900 0.051 0.000 0.764 275 G CA 1.373 46.504 45.100 0.051 0.000 0.931 275 G HN 0.538 nan 8.290 nan 0.000 0.465 276 R N -2.725 117.810 120.500 0.059 0.000 1.082 276 R HA -0.215 4.123 4.340 -0.002 0.000 0.424 276 R C 0.872 177.200 176.300 0.046 0.000 1.359 276 R CA 1.449 57.584 56.100 0.058 0.000 1.252 276 R CB -1.455 28.882 30.300 0.061 0.000 3.555 276 R HN 1.343 nan 8.270 nan 0.000 0.502 277 C N -0.651 118.675 119.300 0.045 0.000 5.262 277 C HA 0.258 4.716 4.460 -0.002 0.000 0.426 277 C C 1.324 176.333 174.990 0.032 0.000 1.393 277 C CA 0.609 59.648 59.018 0.035 0.000 2.237 277 C CB -0.749 27.012 27.740 0.035 0.000 2.827 277 C HN 1.701 nan 8.230 nan 0.000 0.519 278 G N 3.230 112.056 108.800 0.043 0.000 2.158 278 G HA2 -0.134 3.824 3.960 -0.002 0.000 0.257 278 G HA3 -0.134 3.824 3.960 -0.002 0.000 0.257 278 G C -0.876 174.033 174.900 0.016 0.000 0.811 278 G CA 0.720 45.842 45.100 0.037 0.000 1.178 278 G HN 0.529 nan 8.290 nan 0.000 0.389 279 P HA -0.120 nan 4.420 nan 0.000 0.214 279 P C 2.110 179.408 177.300 -0.003 0.000 1.163 279 P CA 1.235 64.342 63.100 0.012 0.000 0.883 279 P CB 0.122 31.835 31.700 0.020 0.000 0.788 280 V N -0.931 118.989 119.914 0.010 0.000 2.548 280 V HA -0.182 3.937 4.120 -0.002 0.000 0.249 280 V C 2.254 178.302 176.094 -0.077 0.000 1.055 280 V CA 2.259 64.557 62.300 -0.004 0.000 1.065 280 V CB -1.983 29.865 31.823 0.040 0.000 0.681 280 V HN 0.177 nan 8.190 nan 0.000 0.462 281 T N -0.196 114.297 114.554 -0.101 0.000 2.652 281 T HA -0.208 4.141 4.350 -0.002 0.000 0.267 281 T C 2.048 176.591 174.700 -0.262 0.000 1.039 281 T CA 1.383 63.290 62.100 -0.321 0.000 1.153 281 T CB -0.241 68.501 68.868 -0.210 0.000 0.863 281 T HN 0.291 nan 8.240 nan 0.000 0.428 282 K N 1.076 121.406 120.400 -0.115 0.000 2.057 282 K HA 0.011 4.330 4.320 -0.002 0.000 0.207 282 K C 2.501 179.072 176.600 -0.049 0.000 1.049 282 K CA 1.145 57.397 56.287 -0.058 0.000 0.931 282 K CB -0.313 32.175 32.500 -0.020 0.000 0.714 282 K HN 0.345 nan 8.250 nan 0.000 0.440 283 R N 0.475 120.944 120.500 -0.052 0.000 2.105 283 R HA -0.058 4.281 4.340 -0.002 0.000 0.239 283 R C 2.326 178.594 176.300 -0.052 0.000 1.135 283 R CA 1.064 57.143 56.100 -0.036 0.000 0.967 283 R CB -0.265 30.019 30.300 -0.027 0.000 0.861 283 R HN 0.155 nan 8.270 nan 0.000 0.442 284 I N 1.017 121.517 120.570 -0.117 0.000 2.163 284 I HA -0.237 3.931 4.170 -0.002 0.000 0.240 284 I C 2.297 178.337 176.117 -0.130 0.000 1.081 284 I CA 1.489 62.693 61.300 -0.160 0.000 1.353 284 I CB -1.282 36.514 38.000 -0.340 0.000 1.054 284 I HN 0.258 nan 8.210 nan 0.000 0.407 285 Q N 0.658 120.377 119.800 -0.136 0.000 2.077 285 Q HA -0.279 4.059 4.340 -0.002 0.000 0.206 285 Q C 2.286 178.377 176.000 0.151 0.000 0.989 285 Q CA 1.854 57.660 55.803 0.003 0.000 0.853 285 Q CB -0.265 28.560 28.738 0.144 0.000 0.907 285 Q HN 0.593 nan 8.270 nan 0.000 0.418 286 Q N -0.056 119.814 119.800 0.117 0.000 2.061 286 Q HA -0.184 4.154 4.340 -0.002 0.000 0.204 286 Q C 2.126 178.161 176.000 0.058 0.000 0.984 286 Q CA 1.493 57.367 55.803 0.118 0.000 0.846 286 Q CB -0.261 28.511 28.738 0.056 0.000 0.902 286 Q HN 0.414 nan 8.270 nan 0.000 0.421 287 A N 0.282 123.112 122.820 0.016 0.000 1.972 287 A HA -0.184 4.134 4.320 -0.002 0.000 0.219 287 A C 1.799 179.358 177.584 -0.043 0.000 1.169 287 A CA 0.955 52.988 52.037 -0.005 0.000 0.635 287 A CB -0.658 18.350 19.000 0.014 0.000 0.810 287 A HN 0.419 nan 8.150 nan 0.000 0.446 288 F N 0.154 119.948 119.950 -0.260 0.000 2.014 288 F HA -0.145 4.381 4.527 -0.002 0.000 0.295 288 F C 1.875 177.303 175.800 -0.621 0.000 1.145 288 F CA 1.692 59.405 58.000 -0.478 0.000 1.178 288 F CB -0.849 37.709 39.000 -0.736 0.000 0.972 288 F HN 0.221 nan 8.300 nan 0.000 0.476 289 F N 0.866 120.644 119.950 -0.286 0.000 2.250 289 F HA -0.014 4.512 4.527 -0.002 0.000 0.301 289 F C 2.662 178.211 175.800 -0.419 0.000 1.077 289 F CA 1.112 58.867 58.000 -0.409 0.000 1.348 289 F CB -1.626 37.329 39.000 -0.076 0.000 1.040 289 F HN 0.112 nan 8.300 nan 0.000 0.509 290 G N -0.229 108.486 108.800 -0.141 0.000 2.708 290 G HA2 -0.110 3.849 3.960 -0.002 0.000 0.210 290 G HA3 -0.110 3.849 3.960 -0.002 0.000 0.210 290 G C 1.598 176.320 174.900 -0.297 0.000 1.141 290 G CA 0.348 45.352 45.100 -0.160 0.000 0.788 290 G HN 0.361 nan 8.290 nan 0.000 0.531 291 L N -0.893 119.995 121.223 -0.558 0.000 2.240 291 L HA 0.153 4.492 4.340 -0.002 0.000 0.211 291 L C 2.208 178.825 176.870 -0.422 0.000 1.106 291 L CA 0.396 54.910 54.840 -0.542 0.000 0.793 291 L CB -0.217 41.379 42.059 -0.773 0.000 0.927 291 L HN 0.093 nan 8.230 nan 0.000 0.446 292 F N -1.013 118.834 119.950 -0.172 0.000 2.335 292 F HA -0.037 4.489 4.527 -0.002 0.000 0.296 292 F C 2.569 178.419 175.800 0.084 0.000 1.091 292 F CA 0.745 58.718 58.000 -0.045 0.000 1.399 292 F CB -1.344 37.536 39.000 -0.199 0.000 1.067 292 F HN -0.106 nan 8.300 nan 0.000 0.520 293 T N -1.269 113.322 114.554 0.063 0.000 2.985 293 T HA 0.222 4.571 4.350 -0.002 0.000 0.266 293 T C 1.945 176.460 174.700 -0.307 0.000 1.076 293 T CA 1.432 63.520 62.100 -0.021 0.000 1.135 293 T CB -0.395 68.453 68.868 -0.033 0.000 0.890 293 T HN 0.492 nan 8.240 nan 0.000 0.480 294 G N 0.774 109.220 108.800 -0.589 0.000 2.253 294 G HA2 -0.199 3.760 3.960 -0.002 0.000 0.209 294 G HA3 -0.199 3.760 3.960 -0.002 0.000 0.209 294 G C 0.814 175.499 174.900 -0.359 0.000 0.997 294 G CA 0.393 44.981 45.100 -0.853 0.000 0.640 294 G HN 0.493 nan 8.290 nan 0.000 0.496 295 E N 0.397 120.458 120.200 -0.233 0.000 2.077 295 E HA 0.010 4.358 4.350 -0.002 0.000 0.193 295 E C 0.697 177.220 176.600 -0.128 0.000 0.989 295 E CA 1.326 57.642 56.400 -0.140 0.000 0.800 295 E CB -0.075 29.567 29.700 -0.096 0.000 0.746 295 E HN 0.465 nan 8.360 nan 0.000 0.452 296 T N 1.554 116.020 114.554 -0.146 0.000 2.771 296 T HA 0.095 4.443 4.350 -0.002 0.000 0.291 296 T C -0.175 174.453 174.700 -0.119 0.000 0.954 296 T CA -0.352 61.684 62.100 -0.107 0.000 1.045 296 T CB 1.333 70.141 68.868 -0.099 0.000 0.917 296 T HN 0.058 nan 8.240 nan 0.000 0.484 297 E N 2.443 122.570 120.200 -0.121 0.000 2.366 297 E HA -0.038 4.310 4.350 -0.002 0.000 0.266 297 E C -0.284 176.197 176.600 -0.198 0.000 1.015 297 E CA -0.398 55.905 56.400 -0.161 0.000 0.906 297 E CB 0.465 30.047 29.700 -0.197 0.000 0.979 297 E HN 0.488 nan 8.360 nan 0.000 0.443 298 D N 4.807 125.120 120.400 -0.144 0.000 2.767 298 D HA -0.005 4.634 4.640 -0.002 0.000 0.231 298 D C 0.625 176.722 176.300 -0.339 0.000 1.105 298 D CA 0.128 54.057 54.000 -0.118 0.000 1.024 298 D CB 0.050 40.874 40.800 0.039 0.000 1.123 298 D HN 0.383 nan 8.370 nan 0.000 0.470 299 K N 0.591 120.530 120.400 -0.768 0.000 2.211 299 K HA -0.143 4.176 4.320 -0.002 0.000 0.204 299 K C 1.286 177.384 176.600 -0.837 0.000 1.047 299 K CA 0.849 56.583 56.287 -0.921 0.000 0.935 299 K CB 0.008 31.740 32.500 -1.280 0.000 0.728 299 K HN 0.498 nan 8.250 nan 0.000 0.452 300 W N 0.387 121.424 121.300 -0.439 0.000 2.640 300 W HA 0.150 4.809 4.660 -0.002 0.000 0.268 300 W C 0.932 177.361 176.519 -0.151 0.000 1.263 300 W CA 0.636 57.759 57.345 -0.371 0.000 1.344 300 W CB -0.120 28.899 29.460 -0.735 0.000 1.093 300 W HN 0.373 nan 8.180 nan 0.000 0.603 301 G N -0.293 108.534 108.800 0.044 0.000 2.167 301 G HA2 -0.230 3.728 3.960 -0.002 0.000 0.194 301 G HA3 -0.230 3.728 3.960 -0.002 0.000 0.194 301 G C 0.123 175.257 174.900 0.391 0.000 1.027 301 G CA -0.174 45.034 45.100 0.179 0.000 0.717 301 G HN 0.151 nan 8.290 nan 0.000 0.501 302 W N 0.207 121.689 121.300 0.302 0.000 3.077 302 W HA 0.428 5.086 4.660 -0.002 0.000 0.245 302 W C 1.003 177.736 176.519 0.356 0.000 1.316 302 W CA -0.081 57.436 57.345 0.287 0.000 1.537 302 W CB -0.332 29.357 29.460 0.383 0.000 1.131 302 W HN 0.280 nan 8.180 nan 0.000 0.695 303 L N 0.931 122.461 121.223 0.512 0.000 2.349 303 L HA 0.339 4.678 4.340 -0.002 0.000 0.278 303 L C -0.827 176.209 176.870 0.277 0.000 0.996 303 L CA -0.578 54.527 54.840 0.441 0.000 0.825 303 L CB 1.657 43.968 42.059 0.419 0.000 1.243 303 L HN -0.362 nan 8.230 nan 0.000 0.412 304 D N 2.658 123.193 120.400 0.224 0.000 2.344 304 D HA 0.271 4.909 4.640 -0.002 0.000 0.239 304 D C -0.654 175.689 176.300 0.072 0.000 1.064 304 D CA -0.242 53.842 54.000 0.139 0.000 0.829 304 D CB 1.200 42.087 40.800 0.145 0.000 1.129 304 D HN 0.405 nan 8.370 nan 0.000 0.506 305 Q N 2.696 122.529 119.800 0.054 0.000 2.267 305 Q HA 0.206 4.544 4.340 -0.002 0.000 0.255 305 Q C 1.132 177.129 176.000 -0.005 0.000 0.923 305 Q CA -0.766 55.049 55.803 0.020 0.000 0.925 305 Q CB 2.107 30.854 28.738 0.016 0.000 1.195 305 Q HN 0.340 nan 8.270 nan 0.000 0.417 306 V N 1.633 121.529 119.914 -0.030 0.000 2.282 306 V HA -0.263 3.856 4.120 -0.002 0.000 0.249 306 V C 0.707 176.792 176.094 -0.015 0.000 1.057 306 V CA 1.552 63.827 62.300 -0.042 0.000 1.032 306 V CB -0.311 31.485 31.823 -0.045 0.000 0.645 306 V HN 0.785 nan 8.190 nan 0.000 0.447 307 N N 2.376 121.072 118.700 -0.006 0.000 2.807 307 N HA 0.178 4.917 4.740 -0.002 0.000 0.259 307 N C -0.015 175.499 175.510 0.008 0.000 1.149 307 N CA 0.084 53.135 53.050 0.002 0.000 1.042 307 N CB 0.402 38.890 38.487 0.001 0.000 1.367 307 N HN 0.778 nan 8.380 nan 0.000 0.516 308 Q N 0.000 119.808 119.800 0.013 0.000 2.315 308 Q HA 0.000 4.339 4.340 -0.002 0.000 0.214 308 Q CA 0.000 55.814 55.803 0.018 0.000 1.022 308 Q CB 0.000 28.753 28.738 0.026 0.000 1.108 308 Q HN 0.000 nan 8.270 nan 0.000 0.481