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 2uxj_1_L DATA FIRST_RESID 1 DATA SEQUENCE ALLSFERKYR VPGGTLVGGN LFDFWVGPFY VGFFGVATFF FAALGIILIA DATA SEQUENCE WSAVLQGTWN PQLISVYPPA LEYGLGGAPL AKGGLWQIIT ICATGAFVSW DATA SEQUENCE ALREVEICRK LGIGYHIPFA FAFAILAYLT LVLFRPVMMG AWGYAFPYGI DATA SEQUENCE WTHLDWVSNT GYTYGNFHYN PAHMIAISFF FTNALALALH GALVLSAANP DATA SEQUENCE EKGKEMRTPD HEDTFFRDLV GYSIGTLGIH RLGLLLSLSA VFFSALCMII DATA SEQUENCE TGTIWFDQWV DWWQWWVKLP WWANIPGGIN G VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 A HA 0.000 nan 4.320 nan 0.000 0.244 1 A C 0.000 177.519 177.584 -0.109 0.000 1.274 1 A CA 0.000 51.999 52.037 -0.062 0.000 0.836 1 A CB 0.000 18.979 19.000 -0.035 0.000 0.831 2 L N 1.219 122.363 121.223 -0.130 0.000 2.346 2 L HA 0.607 4.947 4.340 -0.000 0.000 0.276 2 L C -0.011 176.732 176.870 -0.212 0.000 1.006 2 L CA -0.361 54.370 54.840 -0.181 0.000 0.817 2 L CB 1.677 43.628 42.059 -0.180 0.000 1.272 2 L HN 0.353 nan 8.230 nan 0.000 0.421 3 L N 1.368 122.409 121.223 -0.304 0.000 2.483 3 L HA 0.053 4.393 4.340 -0.000 0.000 0.275 3 L C 1.631 178.238 176.870 -0.439 0.000 1.220 3 L CA 0.284 54.848 54.840 -0.460 0.000 0.833 3 L CB 0.830 42.403 42.059 -0.809 0.000 1.102 3 L HN 0.954 nan 8.230 nan 0.000 0.490 4 S N 1.453 116.926 115.700 -0.379 0.000 2.440 4 S HA -0.214 4.256 4.470 -0.000 0.000 0.238 4 S C 1.158 175.714 174.600 -0.073 0.000 1.010 4 S CA 1.353 59.453 58.200 -0.168 0.000 0.972 4 S CB -0.433 62.736 63.200 -0.053 0.000 0.774 4 S HN 0.644 nan 8.310 nan 0.000 0.501 5 F N 0.556 120.519 119.950 0.023 0.000 2.678 5 F HA 0.568 5.095 4.527 -0.000 0.000 0.305 5 F C 1.677 177.557 175.800 0.134 0.000 1.090 5 F CA -0.699 57.341 58.000 0.067 0.000 1.272 5 F CB -0.429 38.625 39.000 0.090 0.000 1.060 5 F HN 0.272 nan 8.300 nan 0.000 0.576 6 E N 1.541 121.756 120.200 0.025 0.000 2.170 6 E HA -0.121 4.229 4.350 -0.000 0.000 0.191 6 E C 2.382 179.048 176.600 0.111 0.000 0.981 6 E CA 0.422 56.884 56.400 0.104 0.000 0.830 6 E CB -0.087 29.516 29.700 -0.161 0.000 0.775 6 E HN 0.443 nan 8.360 nan 0.000 0.470 7 R N 1.480 121.975 120.500 -0.010 0.000 2.091 7 R HA -0.187 4.153 4.340 -0.000 0.000 0.238 7 R C 2.284 178.548 176.300 -0.061 0.000 1.136 7 R CA 2.118 58.178 56.100 -0.068 0.000 0.959 7 R CB -0.296 29.960 30.300 -0.073 0.000 0.856 7 R HN 0.132 nan 8.270 nan 0.000 0.437 8 K N -0.931 119.413 120.400 -0.093 0.000 2.360 8 K HA -0.180 4.140 4.320 -0.000 0.000 0.201 8 K C 0.920 177.352 176.600 -0.280 0.000 1.046 8 K CA 1.557 57.711 56.287 -0.222 0.000 0.940 8 K CB -0.210 32.088 32.500 -0.336 0.000 0.748 8 K HN 0.344 nan 8.250 nan 0.000 0.465 9 Y N 1.017 121.326 120.300 0.014 0.000 2.497 9 Y HA 0.204 4.754 4.550 -0.000 0.000 0.265 9 Y C 0.939 176.875 175.900 0.060 0.000 1.111 9 Y CA -0.283 57.843 58.100 0.042 0.000 1.288 9 Y CB 0.362 38.859 38.460 0.062 0.000 1.082 9 Y HN -0.140 nan 8.280 nan 0.000 0.536 10 R N 2.019 122.570 120.500 0.085 0.000 4.902 10 R HA 0.122 4.462 4.340 -0.000 0.000 0.201 10 R C -0.221 176.186 176.300 0.179 0.000 2.020 10 R CA -0.082 56.002 56.100 -0.026 0.000 1.674 10 R CB -0.788 29.200 30.300 -0.520 0.000 1.349 10 R HN 0.109 nan 8.270 nan 0.000 0.813 11 V N -1.702 118.364 119.914 0.254 0.000 2.973 11 V HA 0.561 4.681 4.120 -0.000 0.000 0.314 11 V C -2.263 173.998 176.094 0.279 0.000 1.066 11 V CA -2.628 59.799 62.300 0.212 0.000 1.021 11 V CB 1.173 33.074 31.823 0.131 0.000 1.076 11 V HN 0.095 nan 8.190 nan 0.000 0.462 12 P HA 0.594 nan 4.420 nan 0.000 0.274 12 P C 0.214 177.594 177.300 0.133 0.000 1.237 12 P CA 1.159 64.368 63.100 0.181 0.000 0.793 12 P CB 0.646 32.428 31.700 0.137 0.000 0.977 13 G N -0.762 108.107 108.800 0.114 0.000 2.619 13 G HA2 0.378 4.338 3.960 -0.000 0.000 0.686 13 G HA3 0.378 4.338 3.960 -0.000 0.000 0.686 13 G C 0.257 175.202 174.900 0.075 0.000 1.256 13 G CA 0.221 45.374 45.100 0.088 0.000 0.826 13 G HN 1.081 nan 8.290 nan 0.000 0.619 14 G N -1.849 106.995 108.800 0.073 0.000 2.218 14 G HA2 0.216 4.176 3.960 -0.000 0.000 0.216 14 G HA3 0.216 4.176 3.960 -0.000 0.000 0.216 14 G C 1.167 176.123 174.900 0.092 0.000 0.994 14 G CA 1.224 46.364 45.100 0.068 0.000 0.637 14 G HN 2.817 nan 8.290 nan 0.000 0.505 15 T N -0.627 113.995 114.554 0.112 0.000 2.860 15 T HA 0.605 4.955 4.350 -0.000 0.000 0.299 15 T C 1.235 176.018 174.700 0.139 0.000 1.045 15 T CA 0.199 62.390 62.100 0.153 0.000 1.071 15 T CB 1.625 70.584 68.868 0.152 0.000 0.985 15 T HN 0.203 nan 8.240 nan 0.000 0.537 16 L N 1.638 122.974 121.223 0.189 0.000 2.425 16 L HA 0.439 4.779 4.340 -0.000 0.000 0.215 16 L C 0.320 177.246 176.870 0.094 0.000 1.065 16 L CA 0.667 55.616 54.840 0.181 0.000 0.842 16 L CB 0.165 42.423 42.059 0.332 0.000 1.033 16 L HN 0.656 nan 8.230 nan 0.000 0.474 17 V N -1.237 118.688 119.914 0.018 0.000 2.760 17 V HA 0.670 4.790 4.120 -0.000 0.000 0.309 17 V C 0.670 176.674 176.094 -0.150 0.000 1.077 17 V CA -0.201 61.968 62.300 -0.219 0.000 0.910 17 V CB 1.383 32.776 31.823 -0.718 0.000 1.008 17 V HN 0.355 nan 8.190 nan 0.000 0.424 18 G N 2.867 111.589 108.800 -0.130 0.000 2.157 18 G HA2 0.064 4.024 3.960 -0.000 0.000 0.239 18 G HA3 0.064 4.024 3.960 -0.000 0.000 0.239 18 G C 1.110 175.996 174.900 -0.022 0.000 0.982 18 G CA 0.610 45.684 45.100 -0.043 0.000 0.650 18 G HN 2.242 nan 8.290 nan 0.000 0.527 19 G N 1.266 110.064 108.800 -0.004 0.000 2.665 19 G HA2 -0.294 3.666 3.960 -0.000 0.000 0.326 19 G HA3 -0.294 3.666 3.960 -0.000 0.000 0.326 19 G C 1.013 175.930 174.900 0.027 0.000 1.231 19 G CA 1.580 46.687 45.100 0.010 0.000 0.992 19 G HN 2.005 nan 8.290 nan 0.000 0.549 20 N N 1.404 120.108 118.700 0.008 0.000 2.280 20 N HA 0.224 4.964 4.740 -0.000 0.000 0.192 20 N C 2.156 177.659 175.510 -0.013 0.000 1.109 20 N CA 0.994 54.062 53.050 0.030 0.000 0.855 20 N CB 0.001 38.515 38.487 0.045 0.000 0.974 20 N HN 0.634 nan 8.380 nan 0.000 0.482 21 L N -0.520 120.624 121.223 -0.131 0.000 2.021 21 L HA -0.143 4.197 4.340 -0.000 0.000 0.215 21 L C 0.552 177.165 176.870 -0.428 0.000 1.074 21 L CA 1.814 56.418 54.840 -0.394 0.000 0.760 21 L CB -0.169 41.481 42.059 -0.681 0.000 0.889 21 L HN 0.097 nan 8.230 nan 0.000 0.433 22 F N -2.090 117.875 119.950 0.025 0.000 2.735 22 F HA 0.157 4.684 4.527 -0.000 0.000 0.304 22 F C 0.414 175.882 175.800 -0.553 0.000 1.119 22 F CA -0.709 57.151 58.000 -0.234 0.000 1.280 22 F CB 0.133 38.940 39.000 -0.322 0.000 0.994 22 F HN -0.091 nan 8.300 nan 0.000 0.520 23 D N 2.402 122.790 120.400 -0.020 0.000 2.608 23 D HA 0.152 4.792 4.640 -0.000 0.000 0.224 23 D C -0.521 175.800 176.300 0.035 0.000 1.123 23 D CA 0.305 54.288 54.000 -0.029 0.000 1.030 23 D CB -0.518 40.352 40.800 0.116 0.000 1.093 23 D HN 0.217 nan 8.370 nan 0.000 0.497 24 F N -1.104 118.677 119.950 -0.281 0.000 2.779 24 F HA 0.650 5.177 4.527 -0.000 0.000 0.316 24 F C -1.289 174.358 175.800 -0.255 0.000 1.164 24 F CA -1.553 56.389 58.000 -0.098 0.000 0.924 24 F CB 0.980 40.024 39.000 0.073 0.000 1.348 24 F HN -0.157 nan 8.300 nan 0.000 0.467 25 W N 0.945 122.451 121.300 0.342 0.000 2.706 25 W HA 0.696 5.356 4.660 -0.000 0.000 0.346 25 W C -1.472 175.218 176.519 0.285 0.000 1.071 25 W CA -1.231 56.257 57.345 0.238 0.000 1.206 25 W CB 2.249 31.841 29.460 0.219 0.000 1.413 25 W HN 0.303 nan 8.180 nan 0.000 0.542 26 V N 2.811 122.995 119.914 0.451 0.000 2.326 26 V HA 0.481 4.601 4.120 -0.000 0.000 0.281 26 V C 0.797 177.114 176.094 0.371 0.000 1.015 26 V CA 0.383 62.897 62.300 0.356 0.000 0.823 26 V CB 0.428 32.408 31.823 0.262 0.000 1.009 26 V HN 0.962 nan 8.190 nan 0.000 0.436 27 G N 7.721 116.678 108.800 0.261 0.000 2.611 27 G HA2 -0.234 3.726 3.960 -0.000 0.000 0.301 27 G HA3 -0.234 3.726 3.960 -0.000 0.000 0.301 27 G C -0.787 174.195 174.900 0.137 0.000 1.233 27 G CA 0.444 45.647 45.100 0.171 0.000 0.993 27 G HN 0.581 nan 8.290 nan 0.000 0.553 28 P HA 0.137 nan 4.420 nan 0.000 0.225 28 P C 0.567 177.887 177.300 0.033 0.000 1.156 28 P CA 0.853 63.884 63.100 -0.115 0.000 0.787 28 P CB -0.019 31.468 31.700 -0.355 0.000 0.802 29 F N -0.142 119.965 119.950 0.261 0.000 2.427 29 F HA 0.236 4.763 4.527 -0.000 0.000 0.352 29 F C 1.113 177.065 175.800 0.253 0.000 1.100 29 F CA -0.805 57.330 58.000 0.224 0.000 1.191 29 F CB -0.084 38.989 39.000 0.121 0.000 1.128 29 F HN -0.136 nan 8.300 nan 0.000 0.533 30 Y N 3.007 123.404 120.300 0.162 0.000 2.304 30 Y HA 0.399 4.949 4.550 -0.000 0.000 0.327 30 Y C 0.262 176.011 175.900 -0.251 0.000 1.209 30 Y CA -0.526 57.382 58.100 -0.321 0.000 1.299 30 Y CB 0.818 39.044 38.460 -0.391 0.000 1.249 30 Y HN 0.445 nan 8.280 nan 0.000 0.519 31 V N 3.702 122.855 119.914 -1.268 0.000 2.943 31 V HA 0.471 4.591 4.120 -0.000 0.000 0.211 31 V C 0.911 176.383 176.094 -1.037 0.000 1.187 31 V CA 0.560 62.271 62.300 -0.982 0.000 1.278 31 V CB -1.089 30.112 31.823 -1.037 0.000 1.008 31 V HN 1.245 nan 8.190 nan 0.000 0.509 32 G N -0.726 107.396 108.800 -1.130 0.000 2.814 32 G HA2 -0.271 3.689 3.960 -0.000 0.000 0.677 32 G HA3 -0.271 3.689 3.960 -0.000 0.000 0.677 32 G C -0.018 174.659 174.900 -0.371 0.000 1.429 32 G CA 0.271 45.085 45.100 -0.478 0.000 0.868 32 G HN 0.565 nan 8.290 nan 0.000 0.553 33 F N 0.360 120.082 119.950 -0.380 0.000 2.126 33 F HA 0.084 4.611 4.527 -0.000 0.000 0.299 33 F C 2.358 177.747 175.800 -0.686 0.000 1.096 33 F CA 2.601 60.163 58.000 -0.730 0.000 1.255 33 F CB -0.237 38.385 39.000 -0.629 0.000 0.997 33 F HN 0.323 nan 8.300 nan 0.000 0.479 34 F N 0.424 120.279 119.950 -0.159 0.000 2.558 34 F HA 0.136 4.663 4.527 -0.000 0.000 0.298 34 F C 2.549 178.237 175.800 -0.187 0.000 1.119 34 F CA 0.813 58.717 58.000 -0.160 0.000 1.451 34 F CB -1.338 37.695 39.000 0.055 0.000 1.091 34 F HN 0.045 nan 8.300 nan 0.000 0.563 35 G N -0.158 108.551 108.800 -0.151 0.000 2.408 35 G HA2 -0.151 3.809 3.960 -0.000 0.000 0.217 35 G HA3 -0.151 3.809 3.960 -0.000 0.000 0.217 35 G C 1.799 176.572 174.900 -0.212 0.000 1.150 35 G CA 1.055 46.044 45.100 -0.186 0.000 0.776 35 G HN 0.247 nan 8.290 nan 0.000 0.542 36 V N 1.345 120.986 119.914 -0.454 0.000 2.379 36 V HA -0.023 4.097 4.120 -0.000 0.000 0.245 36 V C 3.291 179.174 176.094 -0.352 0.000 1.044 36 V CA 1.763 63.783 62.300 -0.466 0.000 1.036 36 V CB -0.626 30.684 31.823 -0.854 0.000 0.664 36 V HN 0.453 nan 8.190 nan 0.000 0.453 37 A N 0.095 122.591 122.820 -0.539 0.000 1.883 37 A HA -0.266 4.054 4.320 -0.000 0.000 0.217 37 A C 2.401 180.025 177.584 0.067 0.000 1.186 37 A CA 2.715 54.561 52.037 -0.318 0.000 0.624 37 A CB -1.144 17.697 19.000 -0.264 0.000 0.822 37 A HN 0.499 nan 8.150 nan 0.000 0.444 38 T N -0.870 113.788 114.554 0.174 0.000 2.699 38 T HA -0.186 4.164 4.350 -0.000 0.000 0.268 38 T C 1.613 176.419 174.700 0.178 0.000 1.036 38 T CA 1.691 63.959 62.100 0.280 0.000 1.147 38 T CB -0.432 68.654 68.868 0.364 0.000 0.862 38 T HN 0.466 nan 8.240 nan 0.000 0.446 39 F N 1.055 121.004 119.950 -0.002 0.000 2.102 39 F HA -0.034 4.492 4.527 -0.000 0.000 0.298 39 F C 1.910 177.677 175.800 -0.055 0.000 1.105 39 F CA 0.990 58.966 58.000 -0.040 0.000 1.239 39 F CB -0.485 38.469 39.000 -0.077 0.000 0.991 39 F HN 0.161 nan 8.300 nan 0.000 0.474 40 F N 0.087 119.954 119.950 -0.137 0.000 2.046 40 F HA -0.236 4.291 4.527 -0.000 0.000 0.297 40 F C 1.966 177.563 175.800 -0.339 0.000 1.123 40 F CA 1.815 59.638 58.000 -0.295 0.000 1.199 40 F CB -1.037 37.709 39.000 -0.423 0.000 0.972 40 F HN -0.047 nan 8.300 nan 0.000 0.474 41 F N 0.949 120.751 119.950 -0.246 0.000 2.095 41 F HA -0.146 4.381 4.527 -0.000 0.000 0.298 41 F C 2.669 178.222 175.800 -0.413 0.000 1.104 41 F CA 1.392 59.175 58.000 -0.362 0.000 1.232 41 F CB -1.652 37.255 39.000 -0.156 0.000 0.987 41 F HN 0.115 nan 8.300 nan 0.000 0.475 42 A N -0.251 122.471 122.820 -0.163 0.000 1.930 42 A HA 0.018 4.338 4.320 -0.000 0.000 0.217 42 A C 2.413 179.777 177.584 -0.365 0.000 1.175 42 A CA 1.665 53.547 52.037 -0.258 0.000 0.627 42 A CB -1.257 17.615 19.000 -0.214 0.000 0.815 42 A HN 0.302 nan 8.150 nan 0.000 0.443 43 A N -0.346 122.155 122.820 -0.531 0.000 1.873 43 A HA -0.006 4.314 4.320 -0.000 0.000 0.215 43 A C 2.193 179.543 177.584 -0.390 0.000 1.186 43 A CA 1.367 53.079 52.037 -0.542 0.000 0.616 43 A CB -0.632 17.913 19.000 -0.759 0.000 0.823 43 A HN 0.474 nan 8.150 nan 0.000 0.442 44 L N -0.484 120.457 121.223 -0.470 0.000 1.989 44 L HA -0.181 4.159 4.340 -0.000 0.000 0.211 44 L C 2.652 179.368 176.870 -0.258 0.000 1.071 44 L CA 1.971 56.573 54.840 -0.397 0.000 0.749 44 L CB -1.041 40.662 42.059 -0.593 0.000 0.890 44 L HN 0.481 nan 8.230 nan 0.000 0.431 45 G N 0.122 108.762 108.800 -0.267 0.000 2.476 45 G HA2 -0.314 3.646 3.960 -0.000 0.000 0.218 45 G HA3 -0.314 3.646 3.960 -0.000 0.000 0.218 45 G C 1.509 176.305 174.900 -0.172 0.000 1.164 45 G CA 1.184 46.149 45.100 -0.225 0.000 0.768 45 G HN 0.431 nan 8.290 nan 0.000 0.560 46 I N 0.320 120.782 120.570 -0.180 0.000 2.394 46 I HA -0.061 4.109 4.170 -0.000 0.000 0.251 46 I C 2.569 178.653 176.117 -0.054 0.000 1.136 46 I CA 0.531 61.760 61.300 -0.120 0.000 1.425 46 I CB -0.078 37.838 38.000 -0.141 0.000 1.079 46 I HN 0.158 nan 8.210 nan 0.000 0.425 47 I N 0.175 120.700 120.570 -0.076 0.000 2.286 47 I HA -0.266 3.904 4.170 -0.000 0.000 0.245 47 I C 2.318 178.479 176.117 0.073 0.000 1.104 47 I CA 1.299 62.589 61.300 -0.017 0.000 1.397 47 I CB -0.159 37.798 38.000 -0.071 0.000 1.072 47 I HN 0.162 nan 8.210 nan 0.000 0.417 48 L N 0.233 121.491 121.223 0.058 0.000 2.083 48 L HA -0.221 4.119 4.340 -0.000 0.000 0.209 48 L C 2.487 179.426 176.870 0.115 0.000 1.083 48 L CA 1.417 56.344 54.840 0.145 0.000 0.752 48 L CB -0.515 41.579 42.059 0.059 0.000 0.899 48 L HN 0.222 nan 8.230 nan 0.000 0.433 49 I N 0.047 120.645 120.570 0.047 0.000 2.226 49 I HA -0.302 3.868 4.170 -0.000 0.000 0.245 49 I C 2.837 179.016 176.117 0.104 0.000 1.100 49 I CA 1.226 62.555 61.300 0.049 0.000 1.374 49 I CB -0.453 37.555 38.000 0.013 0.000 1.057 49 I HN 0.213 nan 8.210 nan 0.000 0.413 50 A N 0.307 123.224 122.820 0.161 0.000 1.877 50 A HA -0.267 4.053 4.320 -0.000 0.000 0.216 50 A C 2.137 179.848 177.584 0.212 0.000 1.186 50 A CA 1.494 53.690 52.037 0.264 0.000 0.620 50 A CB -1.125 18.068 19.000 0.322 0.000 0.822 50 A HN 0.638 nan 8.150 nan 0.000 0.443 51 W N 1.017 122.317 121.300 -0.001 0.000 2.333 51 W HA -0.191 4.469 4.660 -0.000 0.000 0.316 51 W C 2.752 179.224 176.519 -0.078 0.000 1.215 51 W CA 1.551 58.873 57.345 -0.039 0.000 1.278 51 W CB -1.074 28.368 29.460 -0.030 0.000 1.154 51 W HN 0.343 nan 8.180 nan 0.000 0.486 52 S N 0.144 115.856 115.700 0.021 0.000 2.374 52 S HA -0.248 4.222 4.470 -0.000 0.000 0.227 52 S C 2.081 176.621 174.600 -0.100 0.000 1.037 52 S CA 2.455 60.587 58.200 -0.114 0.000 1.024 52 S CB -0.827 62.334 63.200 -0.066 0.000 0.861 52 S HN 0.286 nan 8.310 nan 0.000 0.456 53 A N 0.500 123.261 122.820 -0.099 0.000 1.933 53 A HA -0.004 4.316 4.320 -0.000 0.000 0.218 53 A C 2.340 179.704 177.584 -0.367 0.000 1.175 53 A CA 1.725 53.632 52.037 -0.217 0.000 0.628 53 A CB -0.941 17.904 19.000 -0.257 0.000 0.814 53 A HN 0.461 nan 8.150 nan 0.000 0.444 54 V N 0.221 119.928 119.914 -0.344 0.000 2.295 54 V HA -0.251 3.869 4.120 -0.000 0.000 0.246 54 V C 2.483 178.496 176.094 -0.135 0.000 1.049 54 V CA 1.998 64.136 62.300 -0.271 0.000 1.024 54 V CB -0.731 31.065 31.823 -0.044 0.000 0.648 54 V HN 0.595 nan 8.190 nan 0.000 0.447 55 L N -0.286 120.880 121.223 -0.096 0.000 2.362 55 L HA -0.172 4.168 4.340 -0.000 0.000 0.219 55 L C 2.456 179.270 176.870 -0.095 0.000 1.134 55 L CA 1.408 56.187 54.840 -0.102 0.000 0.807 55 L CB -0.480 41.464 42.059 -0.190 0.000 0.927 55 L HN 0.435 nan 8.230 nan 0.000 0.447 56 Q N 0.501 120.239 119.800 -0.102 0.000 2.302 56 Q HA 0.023 4.363 4.340 -0.000 0.000 0.202 56 Q C 1.177 177.133 176.000 -0.073 0.000 0.936 56 Q CA 0.739 56.503 55.803 -0.065 0.000 0.886 56 Q CB 0.491 29.204 28.738 -0.041 0.000 0.986 56 Q HN 0.436 nan 8.270 nan 0.000 0.487 57 G N 0.959 109.684 108.800 -0.125 0.000 2.165 57 G HA2 -0.213 3.747 3.960 -0.000 0.000 0.226 57 G HA3 -0.213 3.747 3.960 -0.000 0.000 0.226 57 G C -0.157 174.663 174.900 -0.134 0.000 1.035 57 G CA 0.535 45.561 45.100 -0.125 0.000 0.744 57 G HN 0.417 nan 8.290 nan 0.000 0.501 58 T N -2.274 112.155 114.554 -0.209 0.000 2.932 58 T HA 0.539 4.889 4.350 -0.000 0.000 0.318 58 T C -0.116 174.458 174.700 -0.211 0.000 1.265 58 T CA -0.218 61.802 62.100 -0.134 0.000 1.036 58 T CB 1.033 69.894 68.868 -0.011 0.000 1.209 58 T HN 0.317 nan 8.240 nan 0.000 0.484 59 W N 1.911 123.242 121.300 0.051 0.000 2.998 59 W HA 0.363 5.023 4.660 -0.000 0.000 0.336 59 W C 1.011 177.560 176.519 0.050 0.000 1.112 59 W CA -0.664 56.709 57.345 0.047 0.000 1.682 59 W CB 0.638 30.121 29.460 0.039 0.000 1.065 59 W HN 0.493 nan 8.180 nan 0.000 0.570 60 N N 2.120 120.978 118.700 0.265 0.000 2.452 60 N HA 0.009 4.749 4.740 -0.000 0.000 0.266 60 N C -1.794 173.827 175.510 0.186 0.000 1.209 60 N CA -0.945 52.224 53.050 0.198 0.000 0.929 60 N CB 1.421 40.002 38.487 0.155 0.000 1.063 60 N HN -0.103 nan 8.380 nan 0.000 0.472 61 P HA -0.053 nan 4.420 nan 0.000 0.223 61 P C 0.884 178.276 177.300 0.154 0.000 1.151 61 P CA 0.872 64.058 63.100 0.143 0.000 0.787 61 P CB 0.363 32.127 31.700 0.107 0.000 0.788 62 Q N -0.919 119.003 119.800 0.203 0.000 2.364 62 Q HA 0.011 4.351 4.340 -0.000 0.000 0.207 62 Q C 1.793 177.983 176.000 0.317 0.000 0.970 62 Q CA 1.024 57.019 55.803 0.320 0.000 0.888 62 Q CB -0.235 28.707 28.738 0.339 0.000 0.951 62 Q HN 0.397 nan 8.270 nan 0.000 0.469 63 L N -0.640 120.710 121.223 0.212 0.000 2.609 63 L HA 0.228 4.568 4.340 -0.000 0.000 0.230 63 L C 0.740 177.698 176.870 0.146 0.000 1.064 63 L CA -0.250 54.697 54.840 0.180 0.000 0.873 63 L CB 0.474 42.614 42.059 0.135 0.000 1.139 63 L HN 0.023 nan 8.230 nan 0.000 0.490 64 I N 0.598 121.243 120.570 0.126 0.000 2.752 64 I HA -0.089 4.081 4.170 -0.000 0.000 0.289 64 I C 0.493 176.656 176.117 0.077 0.000 1.197 64 I CA 0.845 62.199 61.300 0.089 0.000 1.432 64 I CB 0.567 38.623 38.000 0.093 0.000 1.359 64 I HN 0.035 nan 8.210 nan 0.000 0.571 65 S N 5.496 121.225 115.700 0.048 0.000 2.572 65 S HA 0.574 5.044 4.470 -0.000 0.000 0.274 65 S C -0.969 173.576 174.600 -0.093 0.000 1.150 65 S CA -0.647 57.525 58.200 -0.047 0.000 0.944 65 S CB 1.453 64.589 63.200 -0.107 0.000 1.071 65 S HN 0.255 nan 8.310 nan 0.000 0.479 66 V N 5.799 125.641 119.914 -0.120 0.000 2.334 66 V HA 0.452 4.572 4.120 -0.000 0.000 0.281 66 V C -1.148 174.870 176.094 -0.127 0.000 1.016 66 V CA -0.531 61.751 62.300 -0.031 0.000 0.832 66 V CB 0.372 32.254 31.823 0.099 0.000 0.999 66 V HN 0.871 nan 8.190 nan 0.000 0.439 67 Y N 6.667 126.953 120.300 -0.023 0.000 2.334 67 Y HA 0.466 5.016 4.550 -0.000 0.000 0.328 67 Y C -1.727 173.927 175.900 -0.410 0.000 1.130 67 Y CA -2.272 55.712 58.100 -0.192 0.000 1.163 67 Y CB 1.511 39.887 38.460 -0.140 0.000 1.207 67 Y HN 0.427 nan 8.280 nan 0.000 0.471 68 P HA 0.106 nan 4.420 nan 0.000 0.273 68 P C -2.688 174.349 177.300 -0.439 0.000 1.250 68 P CA -1.633 60.772 63.100 -1.158 0.000 0.793 68 P CB 0.075 30.742 31.700 -1.722 0.000 1.011 69 P HA 0.045 nan 4.420 nan 0.000 0.266 69 P C -0.052 177.221 177.300 -0.045 0.000 1.195 69 P CA 0.333 63.327 63.100 -0.178 0.000 0.768 69 P CB -0.041 31.566 31.700 -0.155 0.000 0.838 70 A N 3.268 126.134 122.820 0.076 0.000 2.583 70 A HA -0.067 4.253 4.320 -0.000 0.000 0.231 70 A C 1.642 179.252 177.584 0.044 0.000 1.065 70 A CA 0.156 52.227 52.037 0.057 0.000 0.760 70 A CB -0.621 18.428 19.000 0.082 0.000 1.001 70 A HN 0.666 nan 8.150 nan 0.000 0.509 71 L N 0.683 121.846 121.223 -0.099 0.000 2.081 71 L HA -0.264 4.076 4.340 -0.000 0.000 0.212 71 L C 2.641 179.457 176.870 -0.089 0.000 1.080 71 L CA 2.166 56.904 54.840 -0.169 0.000 0.754 71 L CB -0.702 41.195 42.059 -0.270 0.000 0.893 71 L HN 1.033 nan 8.230 nan 0.000 0.433 72 E N -0.274 119.863 120.200 -0.104 0.000 2.273 72 E HA -0.280 4.070 4.350 -0.000 0.000 0.198 72 E C 1.776 178.246 176.600 -0.217 0.000 1.002 72 E CA 1.607 57.902 56.400 -0.175 0.000 0.828 72 E CB -0.507 29.041 29.700 -0.252 0.000 0.747 72 E HN 0.532 nan 8.360 nan 0.000 0.491 73 Y N 1.376 121.660 120.300 -0.027 0.000 2.571 73 Y HA 0.082 4.632 4.550 -0.000 0.000 0.294 73 Y C 1.958 177.878 175.900 0.033 0.000 1.141 73 Y CA 0.705 58.815 58.100 0.016 0.000 1.308 73 Y CB -0.212 38.273 38.460 0.043 0.000 1.002 73 Y HN 0.311 nan 8.280 nan 0.000 0.551 74 G N 0.782 109.641 108.800 0.099 0.000 2.622 74 G HA2 -0.358 3.602 3.960 -0.000 0.000 0.307 74 G HA3 -0.358 3.602 3.960 -0.000 0.000 0.307 74 G C 0.519 175.422 174.900 0.005 0.000 1.226 74 G CA 0.589 45.705 45.100 0.027 0.000 0.997 74 G HN 0.269 nan 8.290 nan 0.000 0.551 75 L N 2.550 123.748 121.223 -0.040 0.000 2.741 75 L HA 0.481 4.821 4.340 -0.000 0.000 0.237 75 L C 1.679 178.773 176.870 0.373 0.000 1.178 75 L CA 0.225 54.985 54.840 -0.134 0.000 0.973 75 L CB -0.337 41.569 42.059 -0.255 0.000 1.255 75 L HN 0.708 nan 8.230 nan 0.000 0.498 76 G N -0.745 108.269 108.800 0.357 0.000 2.583 76 G HA2 0.522 4.482 3.960 -0.000 0.000 0.280 76 G HA3 0.522 4.482 3.960 -0.000 0.000 0.280 76 G C -0.094 174.982 174.900 0.293 0.000 1.376 76 G CA -0.242 45.047 45.100 0.316 0.000 1.043 76 G HN 0.122 nan 8.290 nan 0.000 0.538 77 G N -1.576 107.320 108.800 0.160 0.000 2.507 77 G HA2 0.647 4.607 3.960 -0.000 0.000 0.271 77 G HA3 0.647 4.607 3.960 -0.000 0.000 0.271 77 G C -0.341 174.522 174.900 -0.062 0.000 1.189 77 G CA 0.554 45.672 45.100 0.030 0.000 0.859 77 G HN 1.143 nan 8.290 nan 0.000 0.542 78 A N 1.529 124.200 122.820 -0.248 0.000 2.454 78 A HA 0.866 5.186 4.320 -0.000 0.000 0.302 78 A C -2.732 174.661 177.584 -0.318 0.000 1.079 78 A CA -1.470 50.226 52.037 -0.568 0.000 0.731 78 A CB 1.500 19.943 19.000 -0.928 0.000 1.299 78 A HN 0.515 nan 8.150 nan 0.000 0.413 79 P HA 0.044 nan 4.420 nan 0.000 0.265 79 P C 0.931 178.112 177.300 -0.198 0.000 1.187 79 P CA -0.290 62.717 63.100 -0.154 0.000 0.766 79 P CB 0.358 32.002 31.700 -0.094 0.000 0.820 80 L N 3.511 124.621 121.223 -0.188 0.000 2.034 80 L HA -0.266 4.074 4.340 -0.000 0.000 0.217 80 L C 2.151 178.843 176.870 -0.296 0.000 1.077 80 L CA 2.503 57.184 54.840 -0.264 0.000 0.769 80 L CB -1.980 39.861 42.059 -0.362 0.000 0.890 80 L HN 0.477 nan 8.230 nan 0.000 0.435 81 A N -1.943 120.719 122.820 -0.262 0.000 2.208 81 A HA -0.047 4.273 4.320 -0.000 0.000 0.209 81 A C 1.532 179.020 177.584 -0.160 0.000 1.161 81 A CA 0.599 52.496 52.037 -0.233 0.000 0.782 81 A CB -0.215 18.668 19.000 -0.194 0.000 0.816 81 A HN 0.417 nan 8.150 nan 0.000 0.477 82 K N -1.203 119.096 120.400 -0.169 0.000 2.934 82 K HA 0.376 4.696 4.320 -0.000 0.000 0.210 82 K C 0.606 177.064 176.600 -0.237 0.000 1.122 82 K CA 0.340 56.533 56.287 -0.155 0.000 1.033 82 K CB 0.519 32.953 32.500 -0.110 0.000 0.779 82 K HN 0.433 nan 8.250 nan 0.000 0.459 83 G N -0.045 108.643 108.800 -0.186 0.000 2.284 83 G HA2 -0.227 3.733 3.960 -0.000 0.000 0.201 83 G HA3 -0.227 3.733 3.960 -0.000 0.000 0.201 83 G C 0.936 175.755 174.900 -0.135 0.000 0.998 83 G CA -0.127 44.870 45.100 -0.171 0.000 0.651 83 G HN 0.418 nan 8.290 nan 0.000 0.489 84 G N 0.752 109.437 108.800 -0.191 0.000 2.421 84 G HA2 0.133 4.093 3.960 -0.000 0.000 0.217 84 G HA3 0.133 4.093 3.960 -0.000 0.000 0.217 84 G C 1.808 176.630 174.900 -0.131 0.000 1.143 84 G CA 1.223 46.222 45.100 -0.168 0.000 0.784 84 G HN 0.546 nan 8.290 nan 0.000 0.541 85 L N -1.163 119.975 121.223 -0.142 0.000 2.046 85 L HA -0.045 4.295 4.340 -0.000 0.000 0.208 85 L C 2.577 179.407 176.870 -0.066 0.000 1.077 85 L CA 1.326 56.089 54.840 -0.128 0.000 0.747 85 L CB -0.325 41.624 42.059 -0.183 0.000 0.896 85 L HN 0.491 nan 8.230 nan 0.000 0.432 86 W N 0.920 122.097 121.300 -0.204 0.000 2.338 86 W HA -0.268 4.392 4.660 -0.000 0.000 0.304 86 W C 2.597 178.972 176.519 -0.240 0.000 1.212 86 W CA 1.698 58.908 57.345 -0.224 0.000 1.264 86 W CB -0.068 29.197 29.460 -0.324 0.000 1.142 86 W HN 0.139 nan 8.180 nan 0.000 0.512 87 Q N -0.049 119.762 119.800 0.018 0.000 2.084 87 Q HA -0.212 4.128 4.340 -0.000 0.000 0.202 87 Q C 2.139 177.925 176.000 -0.357 0.000 0.978 87 Q CA 2.117 57.768 55.803 -0.254 0.000 0.844 87 Q CB -0.514 28.061 28.738 -0.272 0.000 0.898 87 Q HN 0.427 nan 8.270 nan 0.000 0.426 88 I N 0.442 120.869 120.570 -0.237 0.000 2.252 88 I HA -0.251 3.919 4.170 -0.000 0.000 0.245 88 I C 2.138 178.112 176.117 -0.238 0.000 1.102 88 I CA 1.031 62.214 61.300 -0.195 0.000 1.385 88 I CB -0.163 37.773 38.000 -0.108 0.000 1.064 88 I HN 0.149 nan 8.210 nan 0.000 0.414 89 I N 0.206 120.621 120.570 -0.258 0.000 2.286 89 I HA -0.286 3.884 4.170 -0.000 0.000 0.248 89 I C 2.472 178.350 176.117 -0.398 0.000 1.115 89 I CA 1.433 62.563 61.300 -0.284 0.000 1.392 89 I CB -0.560 37.316 38.000 -0.207 0.000 1.065 89 I HN 0.241 nan 8.210 nan 0.000 0.418 90 T N 1.070 115.310 114.554 -0.524 0.000 2.746 90 T HA -0.120 4.230 4.350 -0.000 0.000 0.267 90 T C 1.893 176.347 174.700 -0.411 0.000 1.039 90 T CA 1.417 63.186 62.100 -0.552 0.000 1.142 90 T CB -0.249 68.016 68.868 -1.005 0.000 0.866 90 T HN 0.233 nan 8.240 nan 0.000 0.444 91 I N 0.806 121.151 120.570 -0.374 0.000 2.179 91 I HA -0.207 3.963 4.170 -0.000 0.000 0.242 91 I C 2.699 178.595 176.117 -0.368 0.000 1.088 91 I CA 0.911 62.030 61.300 -0.302 0.000 1.357 91 I CB -0.522 37.356 38.000 -0.204 0.000 1.051 91 I HN 0.325 nan 8.210 nan 0.000 0.409 92 C N 0.734 119.845 119.300 -0.315 0.000 2.413 92 C HA -0.176 4.284 4.460 -0.000 0.000 0.276 92 C C 3.208 177.883 174.990 -0.524 0.000 1.248 92 C CA 0.877 59.717 59.018 -0.297 0.000 1.742 92 C CB -1.397 26.215 27.740 -0.213 0.000 2.017 92 C HN 0.614 nan 8.230 nan 0.000 0.481 93 A N 0.471 122.908 122.820 -0.638 0.000 1.877 93 A HA -0.191 4.129 4.320 -0.000 0.000 0.216 93 A C 2.200 179.005 177.584 -1.298 0.000 1.186 93 A CA 2.617 54.004 52.037 -1.083 0.000 0.620 93 A CB -1.219 17.146 19.000 -1.058 0.000 0.822 93 A HN 0.571 nan 8.150 nan 0.000 0.443 94 T N -0.165 113.957 114.554 -0.720 0.000 2.684 94 T HA -0.071 4.279 4.350 -0.000 0.000 0.267 94 T C 1.995 176.387 174.700 -0.514 0.000 1.036 94 T CA 1.597 63.436 62.100 -0.435 0.000 1.148 94 T CB -0.805 67.932 68.868 -0.219 0.000 0.863 94 T HN 0.602 nan 8.240 nan 0.000 0.436 95 G N 1.164 109.483 108.800 -0.802 0.000 2.440 95 G HA2 -0.099 3.861 3.960 -0.000 0.000 0.218 95 G HA3 -0.099 3.861 3.960 -0.000 0.000 0.218 95 G C 1.839 176.283 174.900 -0.761 0.000 1.154 95 G CA 1.024 45.324 45.100 -1.335 0.000 0.767 95 G HN 0.597 nan 8.290 nan 0.000 0.552 96 A N 0.545 123.049 122.820 -0.527 0.000 1.877 96 A HA 0.117 4.437 4.320 -0.000 0.000 0.216 96 A C 2.177 179.831 177.584 0.116 0.000 1.186 96 A CA 1.609 53.595 52.037 -0.085 0.000 0.620 96 A CB -0.530 18.337 19.000 -0.222 0.000 0.822 96 A HN 0.249 nan 8.150 nan 0.000 0.443 97 F N 0.051 119.969 119.950 -0.054 0.000 2.102 97 F HA -0.115 4.412 4.527 -0.000 0.000 0.298 97 F C 2.549 178.418 175.800 0.116 0.000 1.105 97 F CA 0.820 58.846 58.000 0.043 0.000 1.239 97 F CB -1.360 37.532 39.000 -0.180 0.000 0.991 97 F HN 0.025 nan 8.300 nan 0.000 0.474 98 V N -0.751 119.255 119.914 0.154 0.000 2.407 98 V HA -0.254 3.866 4.120 -0.000 0.000 0.248 98 V C 2.398 178.563 176.094 0.119 0.000 1.055 98 V CA 1.988 64.331 62.300 0.073 0.000 1.049 98 V CB -0.976 30.834 31.823 -0.022 0.000 0.662 98 V HN 0.295 nan 8.190 nan 0.000 0.455 99 S N -1.351 114.473 115.700 0.206 0.000 2.368 99 S HA -0.219 4.251 4.470 -0.000 0.000 0.225 99 S C 1.622 176.412 174.600 0.317 0.000 1.030 99 S CA 1.456 59.835 58.200 0.299 0.000 0.999 99 S CB -0.402 63.073 63.200 0.458 0.000 0.844 99 S HN 0.782 nan 8.310 nan 0.000 0.459 100 W N 2.322 123.755 121.300 0.222 0.000 2.363 100 W HA -0.168 4.492 4.660 -0.000 0.000 0.296 100 W C 2.378 179.035 176.519 0.231 0.000 1.212 100 W CA 1.397 58.880 57.345 0.231 0.000 1.260 100 W CB -0.480 29.151 29.460 0.286 0.000 1.131 100 W HN 0.349 nan 8.180 nan 0.000 0.530 101 A N 0.219 123.342 122.820 0.507 0.000 1.898 101 A HA -0.171 4.149 4.320 -0.000 0.000 0.216 101 A C 1.849 179.469 177.584 0.061 0.000 1.181 101 A CA 1.380 53.636 52.037 0.364 0.000 0.620 101 A CB -1.052 18.136 19.000 0.315 0.000 0.819 101 A HN 0.205 nan 8.150 nan 0.000 0.442 102 L N -0.188 120.969 121.223 -0.109 0.000 2.141 102 L HA -0.060 4.280 4.340 -0.000 0.000 0.209 102 L C 2.459 179.229 176.870 -0.166 0.000 1.094 102 L CA 1.965 56.575 54.840 -0.382 0.000 0.763 102 L CB -1.104 40.270 42.059 -1.141 0.000 0.908 102 L HN 0.563 nan 8.230 nan 0.000 0.437 103 R N 0.017 120.508 120.500 -0.015 0.000 2.073 103 R HA -0.164 4.176 4.340 -0.000 0.000 0.234 103 R C 2.075 178.363 176.300 -0.020 0.000 1.134 103 R CA 1.532 57.672 56.100 0.067 0.000 0.952 103 R CB -0.112 30.160 30.300 -0.047 0.000 0.850 103 R HN 0.402 nan 8.270 nan 0.000 0.433 104 E N -0.136 120.000 120.200 -0.107 0.000 2.130 104 E HA -0.202 4.148 4.350 -0.000 0.000 0.196 104 E C 1.989 178.607 176.600 0.030 0.000 0.998 104 E CA 1.680 58.046 56.400 -0.056 0.000 0.806 104 E CB -0.037 29.656 29.700 -0.011 0.000 0.738 104 E HN 0.206 nan 8.360 nan 0.000 0.459 105 V N 1.587 121.513 119.914 0.020 0.000 2.343 105 V HA -0.260 3.860 4.120 -0.000 0.000 0.247 105 V C 2.100 178.245 176.094 0.085 0.000 1.051 105 V CA 1.871 64.182 62.300 0.019 0.000 1.036 105 V CB -0.453 31.281 31.823 -0.148 0.000 0.654 105 V HN 0.253 nan 8.190 nan 0.000 0.451 106 E N -0.151 120.095 120.200 0.076 0.000 2.077 106 E HA -0.193 4.157 4.350 -0.000 0.000 0.193 106 E C 2.196 178.768 176.600 -0.047 0.000 0.989 106 E CA 1.494 57.944 56.400 0.084 0.000 0.800 106 E CB -0.194 29.629 29.700 0.205 0.000 0.746 106 E HN 0.566 nan 8.360 nan 0.000 0.452 107 I N 0.725 121.239 120.570 -0.092 0.000 2.315 107 I HA -0.287 3.883 4.170 -0.000 0.000 0.248 107 I C 2.453 178.545 176.117 -0.042 0.000 1.117 107 I CA 0.574 61.772 61.300 -0.171 0.000 1.404 107 I CB -0.295 37.629 38.000 -0.128 0.000 1.071 107 I HN 0.232 nan 8.210 nan 0.000 0.419 108 C N 0.613 119.950 119.300 0.062 0.000 2.429 108 C HA -0.128 4.332 4.460 -0.000 0.000 0.277 108 C C 2.912 177.954 174.990 0.087 0.000 1.262 108 C CA 0.747 59.831 59.018 0.110 0.000 1.733 108 C CB -1.183 26.724 27.740 0.278 0.000 2.010 108 C HN 0.431 nan 8.230 nan 0.000 0.483 109 R N 0.857 121.445 120.500 0.147 0.000 2.081 109 R HA -0.146 4.194 4.340 -0.000 0.000 0.235 109 R C 2.323 178.658 176.300 0.057 0.000 1.131 109 R CA 1.360 57.532 56.100 0.120 0.000 0.960 109 R CB -0.280 30.112 30.300 0.154 0.000 0.856 109 R HN 0.536 nan 8.270 nan 0.000 0.436 110 K N 0.771 121.182 120.400 0.018 0.000 2.103 110 K HA -0.065 4.255 4.320 -0.000 0.000 0.204 110 K C 1.697 178.340 176.600 0.071 0.000 1.052 110 K CA 1.033 57.336 56.287 0.027 0.000 0.945 110 K CB 0.096 32.567 32.500 -0.049 0.000 0.722 110 K HN 0.152 nan 8.250 nan 0.000 0.443 111 L N -0.009 121.241 121.223 0.046 0.000 2.554 111 L HA 0.095 4.435 4.340 -0.000 0.000 0.226 111 L C 0.974 177.874 176.870 0.049 0.000 1.137 111 L CA 0.455 55.331 54.840 0.060 0.000 0.863 111 L CB -0.026 42.030 42.059 -0.005 0.000 0.985 111 L HN 0.462 nan 8.230 nan 0.000 0.451 112 G N 1.803 110.621 108.800 0.029 0.000 2.283 112 G HA2 -0.305 3.655 3.960 -0.000 0.000 0.280 112 G HA3 -0.305 3.655 3.960 -0.000 0.000 0.280 112 G C 0.325 175.201 174.900 -0.039 0.000 1.029 112 G CA 0.793 45.893 45.100 -0.000 0.000 0.840 112 G HN 0.528 nan 8.290 nan 0.000 0.505 113 I N -2.203 118.334 120.570 -0.054 0.000 2.918 113 I HA 0.861 5.030 4.170 -0.000 0.000 0.316 113 I C 1.031 177.063 176.117 -0.142 0.000 1.001 113 I CA -0.795 60.463 61.300 -0.071 0.000 1.142 113 I CB 1.158 39.134 38.000 -0.040 0.000 1.356 113 I HN 0.155 nan 8.210 nan 0.000 0.524 114 G N 1.279 110.034 108.800 -0.075 0.000 2.699 114 G HA2 0.108 4.068 3.960 -0.000 0.000 0.246 114 G HA3 0.108 4.068 3.960 -0.000 0.000 0.246 114 G C -0.471 174.423 174.900 -0.011 0.000 1.219 114 G CA -0.294 44.773 45.100 -0.055 0.000 0.866 114 G HN 0.695 nan 8.290 nan 0.000 0.572 115 Y N -0.200 120.136 120.300 0.060 0.000 2.470 115 Y HA 0.137 4.687 4.550 -0.000 0.000 0.302 115 Y C 2.147 178.080 175.900 0.055 0.000 1.194 115 Y CA -0.344 57.775 58.100 0.032 0.000 1.271 115 Y CB -0.557 37.892 38.460 -0.018 0.000 1.092 115 Y HN 0.622 nan 8.280 nan 0.000 0.513 116 H N -0.994 118.173 119.070 0.162 0.000 2.422 116 H HA -0.135 4.421 4.556 -0.000 0.000 0.298 116 H C 2.034 177.511 175.328 0.249 0.000 1.098 116 H CA 1.852 57.999 56.048 0.166 0.000 1.315 116 H CB -0.243 29.560 29.762 0.068 0.000 1.382 116 H HN 0.340 nan 8.280 nan 0.000 0.523 117 I N 0.668 121.433 120.570 0.326 0.000 2.162 117 I HA -0.125 4.045 4.170 -0.000 0.000 0.238 117 I C -0.439 175.864 176.117 0.310 0.000 1.076 117 I CA 0.716 62.175 61.300 0.265 0.000 1.353 117 I CB -0.935 37.175 38.000 0.185 0.000 1.063 117 I HN 0.225 nan 8.210 nan 0.000 0.408 118 P HA -0.215 nan 4.420 nan 0.000 0.220 118 P C 1.770 179.270 177.300 0.332 0.000 1.148 118 P CA 1.514 64.816 63.100 0.337 0.000 0.803 118 P CB -0.209 31.629 31.700 0.230 0.000 0.782 119 F N 1.732 121.797 119.950 0.192 0.000 2.102 119 F HA -0.126 4.401 4.527 -0.000 0.000 0.298 119 F C 2.350 178.323 175.800 0.289 0.000 1.105 119 F CA 1.830 59.944 58.000 0.190 0.000 1.239 119 F CB -0.804 38.276 39.000 0.134 0.000 0.991 119 F HN -0.083 nan 8.300 nan 0.000 0.474 120 A N -0.106 122.912 122.820 0.329 0.000 1.898 120 A HA -0.197 4.123 4.320 -0.000 0.000 0.216 120 A C 2.100 179.832 177.584 0.246 0.000 1.181 120 A CA 1.449 53.593 52.037 0.178 0.000 0.620 120 A CB -1.548 17.553 19.000 0.168 0.000 0.819 120 A HN 0.532 nan 8.150 nan 0.000 0.442 121 F N 1.363 121.388 119.950 0.125 0.000 2.216 121 F HA -0.026 4.501 4.527 -0.000 0.000 0.300 121 F C 2.380 178.231 175.800 0.086 0.000 1.085 121 F CA 0.641 58.703 58.000 0.102 0.000 1.326 121 F CB -0.714 38.367 39.000 0.136 0.000 1.027 121 F HN 0.241 nan 8.300 nan 0.000 0.497 122 A N -0.224 122.572 122.820 -0.040 0.000 2.024 122 A HA -0.181 4.139 4.320 -0.000 0.000 0.220 122 A C 2.079 179.571 177.584 -0.154 0.000 1.164 122 A CA 1.557 53.470 52.037 -0.206 0.000 0.643 122 A CB -1.473 17.417 19.000 -0.183 0.000 0.806 122 A HN 0.382 nan 8.150 nan 0.000 0.451 123 F N 0.149 119.973 119.950 -0.210 0.000 2.134 123 F HA -0.086 4.441 4.527 -0.000 0.000 0.299 123 F C 2.777 178.534 175.800 -0.071 0.000 1.097 123 F CA 0.839 58.763 58.000 -0.126 0.000 1.264 123 F CB -0.755 38.188 39.000 -0.096 0.000 1.001 123 F HN 0.262 nan 8.300 nan 0.000 0.479 124 A N 0.484 123.374 122.820 0.117 0.000 1.883 124 A HA -0.190 4.130 4.320 -0.000 0.000 0.217 124 A C 2.285 179.826 177.584 -0.070 0.000 1.186 124 A CA 1.945 54.008 52.037 0.043 0.000 0.624 124 A CB -1.169 17.882 19.000 0.084 0.000 0.822 124 A HN 0.388 nan 8.150 nan 0.000 0.444 125 I N -0.733 119.680 120.570 -0.260 0.000 2.179 125 I HA -0.223 3.947 4.170 -0.000 0.000 0.242 125 I C 2.203 178.333 176.117 0.021 0.000 1.088 125 I CA 0.791 61.976 61.300 -0.191 0.000 1.357 125 I CB -0.365 37.436 38.000 -0.332 0.000 1.051 125 I HN 0.203 nan 8.210 nan 0.000 0.409 126 L N 0.802 122.010 121.223 -0.025 0.000 2.131 126 L HA -0.161 4.179 4.340 -0.000 0.000 0.210 126 L C 2.712 179.643 176.870 0.101 0.000 1.092 126 L CA 2.057 56.927 54.840 0.051 0.000 0.759 126 L CB -1.619 40.401 42.059 -0.066 0.000 0.903 126 L HN 0.225 nan 8.230 nan 0.000 0.435 127 A N -1.559 121.316 122.820 0.092 0.000 1.898 127 A HA -0.270 4.050 4.320 -0.000 0.000 0.216 127 A C 2.282 179.966 177.584 0.166 0.000 1.181 127 A CA 1.313 53.427 52.037 0.128 0.000 0.620 127 A CB -0.920 18.168 19.000 0.146 0.000 0.819 127 A HN 0.471 nan 8.150 nan 0.000 0.442 128 Y N 0.102 120.441 120.300 0.064 0.000 2.128 128 Y HA -0.202 4.348 4.550 -0.000 0.000 0.284 128 Y C 1.839 177.796 175.900 0.094 0.000 1.154 128 Y CA 1.874 60.050 58.100 0.126 0.000 1.149 128 Y CB -0.341 38.174 38.460 0.092 0.000 0.976 128 Y HN 0.188 nan 8.280 nan 0.000 0.505 129 L N -0.068 121.056 121.223 -0.165 0.000 2.156 129 L HA -0.129 4.211 4.340 -0.000 0.000 0.208 129 L C 2.406 178.949 176.870 -0.544 0.000 1.095 129 L CA 2.042 56.590 54.840 -0.487 0.000 0.770 129 L CB -1.380 40.411 42.059 -0.447 0.000 0.914 129 L HN 0.275 nan 8.230 nan 0.000 0.439 130 T N -0.342 114.144 114.554 -0.113 0.000 2.684 130 T HA -0.199 4.151 4.350 -0.000 0.000 0.267 130 T C 1.975 176.721 174.700 0.077 0.000 1.036 130 T CA 1.471 63.655 62.100 0.141 0.000 1.148 130 T CB -0.233 68.758 68.868 0.205 0.000 0.863 130 T HN 0.232 nan 8.240 nan 0.000 0.436 131 L N 1.058 122.326 121.223 0.075 0.000 2.141 131 L HA -0.016 4.324 4.340 -0.000 0.000 0.209 131 L C 2.565 179.484 176.870 0.082 0.000 1.094 131 L CA 0.928 55.875 54.840 0.177 0.000 0.763 131 L CB -0.482 41.789 42.059 0.352 0.000 0.908 131 L HN 0.278 nan 8.230 nan 0.000 0.437 132 V N -4.757 115.080 119.914 -0.128 0.000 3.621 132 V HA 0.114 4.233 4.120 -0.000 0.000 0.263 132 V C 1.436 177.597 176.094 0.112 0.000 1.272 132 V CA 0.255 62.515 62.300 -0.068 0.000 1.080 132 V CB 0.708 32.305 31.823 -0.376 0.000 0.816 132 V HN 0.269 nan 8.190 nan 0.000 0.451 133 L N -1.526 119.645 121.223 -0.086 0.000 2.775 133 L HA 0.538 4.878 4.340 -0.000 0.000 0.175 133 L C 1.992 178.852 176.870 -0.017 0.000 1.110 133 L CA 1.212 56.042 54.840 -0.018 0.000 0.862 133 L CB -0.360 41.524 42.059 -0.291 0.000 1.381 133 L HN 0.085 nan 8.230 nan 0.000 0.499 134 F N 0.855 120.838 119.950 0.056 0.000 2.146 134 F HA 0.030 4.557 4.527 -0.000 0.000 0.298 134 F C 2.808 178.614 175.800 0.011 0.000 1.096 134 F CA 1.689 59.700 58.000 0.019 0.000 1.275 134 F CB -0.974 38.025 39.000 -0.000 0.000 1.008 134 F HN 0.107 nan 8.300 nan 0.000 0.480 135 R N 0.514 121.140 120.500 0.211 0.000 2.062 135 R HA -0.098 4.242 4.340 -0.000 0.000 0.231 135 R C -0.578 175.781 176.300 0.098 0.000 1.136 135 R CA 1.538 57.727 56.100 0.147 0.000 0.948 135 R CB -1.467 28.937 30.300 0.174 0.000 0.845 135 R HN 0.106 nan 8.270 nan 0.000 0.430 136 P HA -0.163 nan 4.420 nan 0.000 0.216 136 P C 1.384 178.616 177.300 -0.113 0.000 1.153 136 P CA 1.180 64.315 63.100 0.058 0.000 0.858 136 P CB 0.008 31.749 31.700 0.067 0.000 0.789 137 V N -1.135 118.680 119.914 -0.165 0.000 2.295 137 V HA -0.258 3.862 4.120 -0.000 0.000 0.246 137 V C 2.421 178.471 176.094 -0.074 0.000 1.049 137 V CA 1.914 64.091 62.300 -0.204 0.000 1.024 137 V CB -1.040 30.721 31.823 -0.103 0.000 0.648 137 V HN 0.102 nan 8.190 nan 0.000 0.447 138 M N -1.310 118.289 119.600 -0.003 0.000 2.213 138 M HA -0.182 4.298 4.480 -0.000 0.000 0.263 138 M C 2.035 178.337 176.300 0.003 0.000 1.062 138 M CA 1.862 57.168 55.300 0.010 0.000 1.105 138 M CB -0.254 32.363 32.600 0.028 0.000 1.385 138 M HN 0.291 nan 8.290 nan 0.000 0.417 139 M N -1.139 118.454 119.600 -0.012 0.000 2.595 139 M HA 0.131 4.611 4.480 -0.000 0.000 0.248 139 M C 1.143 177.485 176.300 0.070 0.000 1.119 139 M CA 0.671 55.948 55.300 -0.039 0.000 1.079 139 M CB 0.201 32.635 32.600 -0.277 0.000 1.472 139 M HN 0.521 nan 8.290 nan 0.000 0.501 140 G N 1.180 109.996 108.800 0.027 0.000 2.136 140 G HA2 -0.107 3.853 3.960 -0.000 0.000 0.242 140 G HA3 -0.107 3.853 3.960 -0.000 0.000 0.242 140 G C -0.063 174.826 174.900 -0.019 0.000 0.989 140 G CA 0.059 45.159 45.100 -0.000 0.000 0.682 140 G HN 0.775 nan 8.290 nan 0.000 0.522 141 A N -1.781 121.030 122.820 -0.015 0.000 2.532 141 A HA 0.578 4.898 4.320 -0.000 0.000 0.296 141 A C 0.310 177.793 177.584 -0.169 0.000 1.058 141 A CA 0.248 52.208 52.037 -0.129 0.000 0.729 141 A CB 0.064 18.990 19.000 -0.123 0.000 1.285 141 A HN 0.659 nan 8.150 nan 0.000 0.396 142 W N 1.969 123.250 121.300 -0.032 0.000 2.364 142 W HA -0.043 4.617 4.660 -0.000 0.000 0.281 142 W C 2.087 178.411 176.519 -0.324 0.000 1.219 142 W CA 1.448 58.700 57.345 -0.155 0.000 1.220 142 W CB 0.215 29.564 29.460 -0.185 0.000 1.127 142 W HN 0.899 nan 8.180 nan 0.000 0.556 143 G N -1.122 107.605 108.800 -0.122 0.000 2.559 143 G HA2 -0.255 3.705 3.960 -0.000 0.000 0.216 143 G HA3 -0.255 3.705 3.960 -0.000 0.000 0.216 143 G C 0.762 175.544 174.900 -0.195 0.000 1.126 143 G CA 0.392 45.345 45.100 -0.246 0.000 0.778 143 G HN 0.285 nan 8.290 nan 0.000 0.543 144 Y N 0.855 121.182 120.300 0.044 0.000 2.529 144 Y HA 0.478 5.028 4.550 -0.000 0.000 0.290 144 Y C 1.857 177.924 175.900 0.279 0.000 1.177 144 Y CA -0.711 57.501 58.100 0.187 0.000 1.305 144 Y CB -0.190 38.364 38.460 0.157 0.000 1.047 144 Y HN 0.234 nan 8.280 nan 0.000 0.522 145 A N 0.419 123.313 122.820 0.123 0.000 2.287 145 A HA 0.458 4.778 4.320 -0.000 0.000 0.273 145 A C -0.148 177.200 177.584 -0.394 0.000 1.091 145 A CA -0.622 51.366 52.037 -0.082 0.000 0.817 145 A CB -0.251 18.624 19.000 -0.207 0.000 1.069 145 A HN 0.274 nan 8.150 nan 0.000 0.492 146 F N 0.295 119.706 119.950 -0.899 0.000 2.410 146 F HA 0.639 5.166 4.527 -0.000 0.000 0.334 146 F C -2.388 173.116 175.800 -0.493 0.000 1.134 146 F CA -2.894 54.365 58.000 -1.235 0.000 1.227 146 F CB -0.052 38.095 39.000 -1.421 0.000 1.194 146 F HN 0.265 nan 8.300 nan 0.000 0.571 147 P HA 0.140 nan 4.420 nan 0.000 0.284 147 P C -1.591 175.716 177.300 0.011 0.000 1.258 147 P CA -0.339 62.583 63.100 -0.297 0.000 0.824 147 P CB 0.725 32.140 31.700 -0.475 0.000 1.038 148 Y N 0.992 121.309 120.300 0.028 0.000 2.636 148 Y HA 0.567 5.117 4.550 -0.000 0.000 0.341 148 Y C 1.350 177.219 175.900 -0.052 0.000 1.169 148 Y CA -0.370 57.732 58.100 0.003 0.000 1.498 148 Y CB -0.296 38.130 38.460 -0.057 0.000 1.362 148 Y HN 0.470 nan 8.280 nan 0.000 0.494 149 G N 1.141 110.022 108.800 0.134 0.000 2.720 149 G HA2 0.413 4.373 3.960 -0.000 0.000 0.295 149 G HA3 0.413 4.373 3.960 -0.000 0.000 0.295 149 G C 0.160 175.125 174.900 0.108 0.000 1.437 149 G CA -0.758 44.393 45.100 0.085 0.000 0.886 149 G HN 0.449 nan 8.290 nan 0.000 0.509 150 I N -0.567 120.022 120.570 0.032 0.000 2.179 150 I HA -0.105 4.065 4.170 -0.000 0.000 0.242 150 I C 2.024 178.071 176.117 -0.117 0.000 1.088 150 I CA 1.522 62.750 61.300 -0.119 0.000 1.357 150 I CB 0.040 37.852 38.000 -0.313 0.000 1.051 150 I HN 0.652 nan 8.210 nan 0.000 0.409 151 W N 0.090 121.514 121.300 0.206 0.000 2.576 151 W HA -0.065 4.595 4.660 -0.000 0.000 0.275 151 W C 2.824 179.451 176.519 0.179 0.000 1.241 151 W CA 1.027 58.472 57.345 0.166 0.000 1.328 151 W CB -0.586 28.947 29.460 0.120 0.000 1.092 151 W HN 0.126 nan 8.180 nan 0.000 0.586 152 T N -2.227 112.551 114.554 0.373 0.000 2.951 152 T HA -0.260 4.090 4.350 -0.000 0.000 0.268 152 T C 1.733 176.641 174.700 0.345 0.000 1.073 152 T CA 1.559 63.850 62.100 0.319 0.000 1.134 152 T CB -0.787 68.203 68.868 0.203 0.000 0.884 152 T HN 0.354 nan 8.240 nan 0.000 0.479 153 H N 1.087 120.280 119.070 0.205 0.000 2.456 153 H HA 0.067 4.623 4.556 -0.000 0.000 0.296 153 H C 1.853 177.338 175.328 0.262 0.000 1.079 153 H CA 0.840 57.027 56.048 0.231 0.000 1.322 153 H CB -0.632 29.230 29.762 0.166 0.000 1.388 153 H HN 0.316 nan 8.280 nan 0.000 0.538 154 L N 1.605 122.790 121.223 -0.064 0.000 2.095 154 L HA -0.081 4.259 4.340 -0.000 0.000 0.204 154 L C 2.157 179.112 176.870 0.141 0.000 1.080 154 L CA 1.407 56.219 54.840 -0.047 0.000 0.759 154 L CB -0.563 41.503 42.059 0.012 0.000 0.914 154 L HN 0.122 nan 8.230 nan 0.000 0.439 155 D N -1.339 119.197 120.400 0.228 0.000 2.133 155 D HA -0.302 4.338 4.640 -0.000 0.000 0.192 155 D C 1.903 178.342 176.300 0.233 0.000 1.001 155 D CA 1.405 55.541 54.000 0.227 0.000 0.844 155 D CB -0.395 40.563 40.800 0.264 0.000 0.944 155 D HN 0.477 nan 8.370 nan 0.000 0.447 156 W N 1.343 122.717 121.300 0.123 0.000 2.363 156 W HA -0.177 4.483 4.660 -0.000 0.000 0.296 156 W C 2.095 178.650 176.519 0.059 0.000 1.212 156 W CA 1.109 58.530 57.345 0.128 0.000 1.260 156 W CB -0.166 29.414 29.460 0.200 0.000 1.131 156 W HN -0.232 nan 8.180 nan 0.000 0.530 157 V N -0.130 119.894 119.914 0.183 0.000 2.270 157 V HA -0.320 3.800 4.120 -0.000 0.000 0.245 157 V C 2.457 178.416 176.094 -0.225 0.000 1.043 157 V CA 2.147 64.394 62.300 -0.088 0.000 1.014 157 V CB -1.459 30.369 31.823 0.009 0.000 0.645 157 V HN 0.256 nan 8.190 nan 0.000 0.447 158 S N 0.238 115.901 115.700 -0.061 0.000 2.359 158 S HA -0.291 4.179 4.470 -0.000 0.000 0.223 158 S C 1.829 176.456 174.600 0.045 0.000 1.039 158 S CA 2.554 60.769 58.200 0.025 0.000 1.042 158 S CB -0.626 62.660 63.200 0.144 0.000 0.915 158 S HN 0.756 nan 8.310 nan 0.000 0.439 159 N N -0.492 118.202 118.700 -0.009 0.000 2.166 159 N HA -0.072 4.668 4.740 -0.000 0.000 0.186 159 N C 1.714 177.139 175.510 -0.142 0.000 1.019 159 N CA 1.654 54.688 53.050 -0.026 0.000 0.856 159 N CB -0.245 38.228 38.487 -0.023 0.000 0.993 159 N HN 0.356 nan 8.380 nan 0.000 0.426 160 T N -0.148 114.175 114.554 -0.385 0.000 2.737 160 T HA -0.070 4.280 4.350 -0.000 0.000 0.265 160 T C 2.047 176.594 174.700 -0.256 0.000 1.038 160 T CA 1.265 63.101 62.100 -0.441 0.000 1.144 160 T CB -0.715 67.546 68.868 -1.012 0.000 0.866 160 T HN 0.401 nan 8.240 nan 0.000 0.434 161 G N 0.289 108.826 108.800 -0.438 0.000 2.459 161 G HA2 -0.218 3.742 3.960 -0.000 0.000 0.217 161 G HA3 -0.218 3.742 3.960 -0.000 0.000 0.217 161 G C 1.138 176.016 174.900 -0.036 0.000 1.183 161 G CA 0.569 45.385 45.100 -0.474 0.000 0.776 161 G HN 0.484 nan 8.290 nan 0.000 0.552 162 Y N 1.321 121.625 120.300 0.006 0.000 2.616 162 Y HA 0.045 4.595 4.550 -0.000 0.000 0.296 162 Y C 3.051 178.947 175.900 -0.006 0.000 1.154 162 Y CA 0.993 59.116 58.100 0.038 0.000 1.325 162 Y CB -0.398 38.061 38.460 -0.001 0.000 1.007 162 Y HN 0.112 nan 8.280 nan 0.000 0.542 163 T N -1.230 113.335 114.554 0.019 0.000 2.962 163 T HA -0.169 4.181 4.350 -0.000 0.000 0.270 163 T C 0.353 174.771 174.700 -0.471 0.000 1.088 163 T CA 1.355 63.272 62.100 -0.305 0.000 1.127 163 T CB -0.325 68.205 68.868 -0.562 0.000 0.883 163 T HN 0.374 nan 8.240 nan 0.000 0.493 164 Y N 0.345 120.786 120.300 0.235 0.000 2.720 164 Y HA 0.484 5.034 4.550 -0.000 0.000 0.268 164 Y C 1.453 177.552 175.900 0.332 0.000 1.142 164 Y CA -0.401 57.875 58.100 0.293 0.000 1.193 164 Y CB 0.121 38.842 38.460 0.435 0.000 1.176 164 Y HN 0.273 nan 8.280 nan 0.000 0.542 165 G N 1.247 110.260 108.800 0.355 0.000 2.498 165 G HA2 -0.339 3.621 3.960 -0.000 0.000 0.245 165 G HA3 -0.339 3.621 3.960 -0.000 0.000 0.245 165 G C -0.496 174.622 174.900 0.362 0.000 1.204 165 G CA -0.385 44.922 45.100 0.344 0.000 0.933 165 G HN 0.354 nan 8.290 nan 0.000 0.574 166 N N 1.091 119.998 118.700 0.345 0.000 2.405 166 N HA 0.335 5.075 4.740 -0.000 0.000 0.260 166 N C 0.939 176.598 175.510 0.249 0.000 1.152 166 N CA -0.010 53.180 53.050 0.234 0.000 0.948 166 N CB 0.016 38.701 38.487 0.330 0.000 1.111 166 N HN 0.481 nan 8.380 nan 0.000 0.485 167 F N 3.204 123.061 119.950 -0.156 0.000 2.546 167 F HA -0.102 4.425 4.527 -0.000 0.000 0.298 167 F C 1.632 177.236 175.800 -0.328 0.000 1.120 167 F CA 0.908 58.788 58.000 -0.199 0.000 1.456 167 F CB 0.037 38.809 39.000 -0.380 0.000 1.088 167 F HN 0.752 nan 8.300 nan 0.000 0.572 168 H N -2.261 116.742 119.070 -0.112 0.000 2.466 168 H HA -0.262 4.294 4.556 -0.000 0.000 0.297 168 H C 1.226 176.381 175.328 -0.289 0.000 1.113 168 H CA 1.647 57.591 56.048 -0.173 0.000 1.273 168 H CB -0.184 29.449 29.762 -0.215 0.000 1.371 168 H HN 0.363 nan 8.280 nan 0.000 0.528 169 Y N 0.251 120.558 120.300 0.011 0.000 2.511 169 Y HA -0.023 4.527 4.550 -0.000 0.000 0.279 169 Y C 0.847 176.730 175.900 -0.029 0.000 1.157 169 Y CA -0.224 57.962 58.100 0.143 0.000 1.300 169 Y CB 0.058 38.717 38.460 0.332 0.000 1.052 169 Y HN 0.171 nan 8.280 nan 0.000 0.529 170 N N 2.718 120.995 118.700 -0.705 0.000 2.434 170 N HA -0.037 4.703 4.740 -0.000 0.000 0.268 170 N C -1.786 173.189 175.510 -0.892 0.000 1.256 170 N CA -0.993 51.009 53.050 -1.747 0.000 0.914 170 N CB 0.899 37.875 38.487 -2.518 0.000 1.088 170 N HN -0.032 nan 8.380 nan 0.000 0.478 171 P HA -0.111 nan 4.420 nan 0.000 0.219 171 P C 0.666 177.751 177.300 -0.359 0.000 1.150 171 P CA 0.904 63.743 63.100 -0.435 0.000 0.814 171 P CB 0.108 31.337 31.700 -0.786 0.000 0.787 172 A N -0.501 122.043 122.820 -0.460 0.000 2.014 172 A HA -0.188 4.132 4.320 -0.000 0.000 0.218 172 A C 2.381 179.921 177.584 -0.073 0.000 1.163 172 A CA 1.057 52.996 52.037 -0.165 0.000 0.652 172 A CB -1.797 17.135 19.000 -0.112 0.000 0.808 172 A HN 0.209 nan 8.150 nan 0.000 0.449 173 H N -0.453 118.434 119.070 -0.304 0.000 2.389 173 H HA -0.023 4.533 4.556 -0.000 0.000 0.299 173 H C 1.948 177.183 175.328 -0.156 0.000 1.081 173 H CA 1.836 57.772 56.048 -0.186 0.000 1.345 173 H CB -0.104 29.464 29.762 -0.324 0.000 1.393 173 H HN 0.465 nan 8.280 nan 0.000 0.520 174 M N 0.042 119.576 119.600 -0.110 0.000 2.080 174 M HA -0.182 4.298 4.480 -0.000 0.000 0.260 174 M C 2.548 178.709 176.300 -0.232 0.000 1.068 174 M CA 1.561 56.760 55.300 -0.167 0.000 1.109 174 M CB -0.153 32.378 32.600 -0.114 0.000 1.342 174 M HN 0.220 nan 8.290 nan 0.000 0.405 175 I N -0.140 120.283 120.570 -0.245 0.000 2.202 175 I HA -0.251 3.919 4.170 -0.000 0.000 0.242 175 I C 2.734 178.727 176.117 -0.207 0.000 1.091 175 I CA 1.149 62.225 61.300 -0.373 0.000 1.368 175 I CB -0.669 36.965 38.000 -0.612 0.000 1.058 175 I HN 0.262 nan 8.210 nan 0.000 0.410 176 A N 1.295 124.104 122.820 -0.018 0.000 1.873 176 A HA -0.239 4.081 4.320 -0.000 0.000 0.218 176 A C 2.326 179.969 177.584 0.098 0.000 1.193 176 A CA 1.848 53.987 52.037 0.169 0.000 0.629 176 A CB -1.008 18.114 19.000 0.204 0.000 0.826 176 A HN 0.397 nan 8.150 nan 0.000 0.447 177 I N -0.227 120.257 120.570 -0.144 0.000 2.208 177 I HA -0.251 3.919 4.170 -0.000 0.000 0.245 177 I C 2.691 178.549 176.117 -0.433 0.000 1.097 177 I CA 1.550 62.632 61.300 -0.364 0.000 1.363 177 I CB -0.281 37.351 38.000 -0.613 0.000 1.051 177 I HN 0.266 nan 8.210 nan 0.000 0.413 178 S N 0.515 116.010 115.700 -0.342 0.000 2.368 178 S HA -0.155 4.315 4.470 -0.000 0.000 0.225 178 S C 1.820 176.292 174.600 -0.213 0.000 1.030 178 S CA 1.393 59.415 58.200 -0.296 0.000 0.999 178 S CB -0.369 62.592 63.200 -0.398 0.000 0.844 178 S HN 0.254 nan 8.310 nan 0.000 0.459 179 F N 0.843 120.715 119.950 -0.130 0.000 2.102 179 F HA 0.016 4.543 4.527 -0.000 0.000 0.298 179 F C 1.903 177.638 175.800 -0.108 0.000 1.105 179 F CA 0.569 58.490 58.000 -0.131 0.000 1.239 179 F CB -0.888 38.001 39.000 -0.184 0.000 0.991 179 F HN 0.128 nan 8.300 nan 0.000 0.474 180 F N -0.832 119.192 119.950 0.123 0.000 2.069 180 F HA -0.245 4.282 4.527 -0.000 0.000 0.298 180 F C 2.367 178.298 175.800 0.219 0.000 1.113 180 F CA 1.332 59.394 58.000 0.104 0.000 1.214 180 F CB -1.093 37.905 39.000 -0.003 0.000 0.978 180 F HN -0.132 nan 8.300 nan 0.000 0.474 181 F N 0.274 120.348 119.950 0.206 0.000 2.102 181 F HA -0.184 4.343 4.527 -0.000 0.000 0.298 181 F C 2.655 178.501 175.800 0.077 0.000 1.105 181 F CA 1.626 59.688 58.000 0.103 0.000 1.239 181 F CB -1.872 37.149 39.000 0.035 0.000 0.991 181 F HN -0.091 nan 8.300 nan 0.000 0.474 182 T N -0.105 114.603 114.554 0.256 0.000 2.821 182 T HA -0.191 4.159 4.350 -0.000 0.000 0.267 182 T C 2.026 176.817 174.700 0.152 0.000 1.046 182 T CA 1.261 63.452 62.100 0.153 0.000 1.139 182 T CB -0.461 68.452 68.868 0.076 0.000 0.871 182 T HN 0.300 nan 8.240 nan 0.000 0.454 183 N N 1.380 120.183 118.700 0.172 0.000 2.069 183 N HA -0.162 4.578 4.740 -0.000 0.000 0.191 183 N C 2.139 177.732 175.510 0.138 0.000 1.031 183 N CA 1.634 54.765 53.050 0.135 0.000 0.852 183 N CB -0.229 38.325 38.487 0.112 0.000 1.018 183 N HN 0.386 nan 8.380 nan 0.000 0.423 184 A N 1.353 124.281 122.820 0.180 0.000 1.933 184 A HA -0.120 4.200 4.320 -0.000 0.000 0.218 184 A C 2.235 179.886 177.584 0.110 0.000 1.175 184 A CA 1.109 53.235 52.037 0.149 0.000 0.628 184 A CB -0.709 18.391 19.000 0.167 0.000 0.814 184 A HN 0.430 nan 8.150 nan 0.000 0.444 185 L N -0.240 121.050 121.223 0.111 0.000 2.017 185 L HA -0.016 4.324 4.340 -0.000 0.000 0.208 185 L C 2.579 179.512 176.870 0.106 0.000 1.073 185 L CA 2.401 57.298 54.840 0.096 0.000 0.745 185 L CB -0.881 41.234 42.059 0.094 0.000 0.894 185 L HN 0.291 nan 8.230 nan 0.000 0.432 186 A N -0.480 122.399 122.820 0.099 0.000 1.902 186 A HA -0.190 4.130 4.320 -0.000 0.000 0.217 186 A C 2.266 179.895 177.584 0.074 0.000 1.181 186 A CA 1.917 53.999 52.037 0.075 0.000 0.623 186 A CB -1.080 17.947 19.000 0.045 0.000 0.818 186 A HN 0.526 nan 8.150 nan 0.000 0.443 187 L N -0.172 121.100 121.223 0.082 0.000 2.012 187 L HA -0.110 4.230 4.340 -0.000 0.000 0.210 187 L C 2.719 179.643 176.870 0.090 0.000 1.073 187 L CA 2.316 57.212 54.840 0.093 0.000 0.748 187 L CB -0.803 41.310 42.059 0.090 0.000 0.891 187 L HN 0.348 nan 8.230 nan 0.000 0.431 188 A N -0.774 122.094 122.820 0.081 0.000 1.902 188 A HA -0.170 4.150 4.320 -0.000 0.000 0.217 188 A C 2.263 179.891 177.584 0.074 0.000 1.181 188 A CA 2.043 54.120 52.037 0.067 0.000 0.623 188 A CB -0.879 18.160 19.000 0.065 0.000 0.818 188 A HN 0.507 nan 8.150 nan 0.000 0.443 189 L N -1.769 119.519 121.223 0.108 0.000 2.109 189 L HA -0.131 4.208 4.340 -0.000 0.000 0.207 189 L C 2.620 179.540 176.870 0.084 0.000 1.086 189 L CA 1.500 56.427 54.840 0.145 0.000 0.760 189 L CB -0.551 41.645 42.059 0.228 0.000 0.910 189 L HN 0.641 nan 8.230 nan 0.000 0.437 190 H N 0.111 119.153 119.070 -0.046 0.000 2.299 190 H HA -0.093 4.463 4.556 -0.000 0.000 0.302 190 H C 2.085 177.380 175.328 -0.054 0.000 1.078 190 H CA 1.645 57.632 56.048 -0.101 0.000 1.323 190 H CB -0.419 29.246 29.762 -0.162 0.000 1.381 190 H HN 0.162 nan 8.280 nan 0.000 0.498 191 G N -0.014 108.676 108.800 -0.183 0.000 2.440 191 G HA2 -0.274 3.686 3.960 -0.000 0.000 0.218 191 G HA3 -0.274 3.686 3.960 -0.000 0.000 0.218 191 G C 1.903 176.709 174.900 -0.157 0.000 1.154 191 G CA 1.144 46.122 45.100 -0.204 0.000 0.767 191 G HN 0.641 nan 8.290 nan 0.000 0.552 192 A N 0.061 122.831 122.820 -0.084 0.000 1.930 192 A HA 0.162 4.482 4.320 -0.000 0.000 0.217 192 A C 2.326 179.843 177.584 -0.112 0.000 1.175 192 A CA 1.566 53.562 52.037 -0.070 0.000 0.627 192 A CB -0.360 18.633 19.000 -0.012 0.000 0.815 192 A HN 0.391 nan 8.150 nan 0.000 0.443 193 L N -0.051 121.114 121.223 -0.098 0.000 1.988 193 L HA -0.081 4.259 4.340 -0.000 0.000 0.207 193 L C 2.437 179.230 176.870 -0.128 0.000 1.071 193 L CA 1.901 56.678 54.840 -0.105 0.000 0.744 193 L CB -0.728 41.321 42.059 -0.015 0.000 0.893 193 L HN 0.157 nan 8.230 nan 0.000 0.433 194 V N 0.015 119.833 119.914 -0.160 0.000 2.250 194 V HA -0.371 3.749 4.120 -0.000 0.000 0.250 194 V C 2.619 178.640 176.094 -0.122 0.000 1.060 194 V CA 2.391 64.604 62.300 -0.146 0.000 1.030 194 V CB -0.719 30.966 31.823 -0.230 0.000 0.643 194 V HN 0.463 nan 8.190 nan 0.000 0.445 195 L N 0.732 121.876 121.223 -0.132 0.000 2.131 195 L HA -0.143 4.197 4.340 -0.000 0.000 0.210 195 L C 2.619 179.425 176.870 -0.106 0.000 1.092 195 L CA 1.704 56.482 54.840 -0.103 0.000 0.759 195 L CB -0.635 41.370 42.059 -0.091 0.000 0.903 195 L HN 0.585 nan 8.230 nan 0.000 0.435 196 S N -0.461 115.157 115.700 -0.136 0.000 2.428 196 S HA -0.034 4.436 4.470 -0.000 0.000 0.230 196 S C 2.053 176.568 174.600 -0.142 0.000 1.014 196 S CA 0.607 58.710 58.200 -0.161 0.000 0.957 196 S CB -0.128 62.912 63.200 -0.266 0.000 0.784 196 S HN 0.336 nan 8.310 nan 0.000 0.499 197 A N 1.719 124.467 122.820 -0.121 0.000 1.903 197 A HA 0.593 4.913 4.320 -0.000 0.000 0.213 197 A C 2.390 179.920 177.584 -0.090 0.000 1.185 197 A CA 1.062 53.040 52.037 -0.098 0.000 0.628 197 A CB -1.147 17.818 19.000 -0.058 0.000 0.830 197 A HN 0.777 nan 8.150 nan 0.000 0.446 198 A N -0.577 122.197 122.820 -0.077 0.000 2.119 198 A HA 0.078 4.398 4.320 -0.000 0.000 0.216 198 A C 0.689 178.235 177.584 -0.062 0.000 1.152 198 A CA 0.518 52.517 52.037 -0.063 0.000 0.708 198 A CB -0.118 18.849 19.000 -0.055 0.000 0.805 198 A HN 0.486 nan 8.150 nan 0.000 0.460 199 N N 0.808 119.466 118.700 -0.070 0.000 2.750 199 N HA 0.242 4.982 4.740 -0.000 0.000 0.253 199 N C -3.088 172.380 175.510 -0.070 0.000 1.408 199 N CA -0.742 52.271 53.050 -0.061 0.000 0.780 199 N CB 1.787 40.241 38.487 -0.054 0.000 1.191 199 N HN 0.283 nan 8.380 nan 0.000 0.511 200 P HA 0.198 nan 4.420 nan 0.000 0.302 200 P C -0.012 177.253 177.300 -0.058 0.000 1.307 200 P CA -0.299 62.754 63.100 -0.078 0.000 0.754 200 P CB 1.292 32.936 31.700 -0.093 0.000 1.298 201 E N -0.272 119.898 120.200 -0.050 0.000 2.467 201 E HA -0.074 4.276 4.350 -0.000 0.000 0.264 201 E C 0.398 176.979 176.600 -0.031 0.000 1.020 201 E CA 0.264 56.644 56.400 -0.034 0.000 0.945 201 E CB 0.137 29.822 29.700 -0.024 0.000 0.942 201 E HN 0.223 nan 8.360 nan 0.000 0.449 202 K N 1.242 121.628 120.400 -0.024 0.000 2.473 202 K HA -0.095 4.224 4.320 -0.000 0.000 0.277 202 K C 0.782 177.370 176.600 -0.019 0.000 1.052 202 K CA 1.121 57.395 56.287 -0.020 0.000 1.114 202 K CB -0.231 32.260 32.500 -0.015 0.000 0.869 202 K HN 0.702 nan 8.250 nan 0.000 0.481 203 G N 3.070 111.857 108.800 -0.020 0.000 2.199 203 G HA2 -0.273 3.687 3.960 -0.000 0.000 0.254 203 G HA3 -0.273 3.687 3.960 -0.000 0.000 0.254 203 G C -0.151 174.736 174.900 -0.022 0.000 0.982 203 G CA 0.276 45.365 45.100 -0.018 0.000 0.632 203 G HN 0.585 nan 8.290 nan 0.000 0.529 204 K N 0.832 121.214 120.400 -0.029 0.000 2.098 204 K HA 0.420 4.740 4.320 -0.000 0.000 0.257 204 K C 0.367 176.940 176.600 -0.046 0.000 0.999 204 K CA -0.530 55.735 56.287 -0.037 0.000 0.924 204 K CB 0.959 33.431 32.500 -0.047 0.000 1.028 204 K HN 0.408 nan 8.250 nan 0.000 0.466 205 E N 1.451 121.620 120.200 -0.050 0.000 2.373 205 E HA 0.029 4.379 4.350 -0.000 0.000 0.267 205 E C -0.040 176.507 176.600 -0.087 0.000 1.032 205 E CA -0.087 56.279 56.400 -0.056 0.000 0.889 205 E CB 0.512 30.184 29.700 -0.047 0.000 0.984 205 E HN 0.276 nan 8.360 nan 0.000 0.425 206 M N 2.305 121.860 119.600 -0.075 0.000 2.209 206 M HA -0.140 4.340 4.480 -0.000 0.000 0.361 206 M C 0.491 176.705 176.300 -0.144 0.000 1.211 206 M CA 0.908 56.154 55.300 -0.090 0.000 0.899 206 M CB 0.113 32.677 32.600 -0.059 0.000 1.817 206 M HN 0.328 nan 8.290 nan 0.000 0.476 207 R N 1.007 121.388 120.500 -0.198 0.000 2.649 207 R HA 0.362 4.702 4.340 -0.000 0.000 0.270 207 R C 0.182 176.423 176.300 -0.099 0.000 1.105 207 R CA -0.048 55.843 56.100 -0.348 0.000 1.193 207 R CB 0.744 30.812 30.300 -0.387 0.000 1.120 207 R HN 0.750 nan 8.270 nan 0.000 0.561 208 T N -2.106 112.514 114.554 0.110 0.000 2.948 208 T HA 0.378 4.728 4.350 -0.000 0.000 0.285 208 T C -1.894 172.904 174.700 0.164 0.000 1.019 208 T CA -1.962 60.246 62.100 0.180 0.000 1.013 208 T CB 1.524 70.539 68.868 0.245 0.000 1.117 208 T HN 0.289 nan 8.240 nan 0.000 0.533 209 P HA -0.092 nan 4.420 nan 0.000 0.217 209 P C 0.594 177.937 177.300 0.071 0.000 1.148 209 P CA 1.189 64.331 63.100 0.069 0.000 0.828 209 P CB -0.143 31.581 31.700 0.041 0.000 0.783 210 D N -1.646 118.791 120.400 0.060 0.000 2.144 210 D HA -0.165 4.475 4.640 -0.000 0.000 0.199 210 D C 1.744 178.022 176.300 -0.037 0.000 0.984 210 D CA 1.225 55.215 54.000 -0.016 0.000 0.834 210 D CB -1.013 39.735 40.800 -0.086 0.000 0.955 210 D HN 0.373 nan 8.370 nan 0.000 0.465 211 H N 0.356 119.452 119.070 0.043 0.000 2.428 211 H HA 0.049 4.605 4.556 -0.000 0.000 0.296 211 H C 1.811 177.206 175.328 0.111 0.000 1.062 211 H CA 1.043 57.132 56.048 0.068 0.000 1.350 211 H CB 0.093 29.881 29.762 0.044 0.000 1.403 211 H HN 0.242 nan 8.280 nan 0.000 0.533 212 E N 0.407 120.728 120.200 0.202 0.000 2.028 212 E HA -0.160 4.190 4.350 -0.000 0.000 0.191 212 E C 1.535 178.256 176.600 0.202 0.000 0.988 212 E CA 1.176 57.682 56.400 0.177 0.000 0.799 212 E CB 0.047 29.803 29.700 0.094 0.000 0.755 212 E HN 0.473 nan 8.360 nan 0.000 0.447 213 D N 0.205 120.670 120.400 0.109 0.000 2.133 213 D HA -0.138 4.502 4.640 -0.000 0.000 0.195 213 D C 1.995 178.358 176.300 0.105 0.000 0.997 213 D CA 1.486 55.526 54.000 0.067 0.000 0.840 213 D CB -0.450 40.352 40.800 0.002 0.000 0.947 213 D HN 0.126 nan 8.370 nan 0.000 0.452 214 T N 0.300 114.917 114.554 0.105 0.000 2.812 214 T HA -0.112 4.238 4.350 -0.000 0.000 0.264 214 T C 1.716 176.498 174.700 0.135 0.000 1.042 214 T CA 0.550 62.700 62.100 0.084 0.000 1.140 214 T CB -0.463 68.426 68.868 0.035 0.000 0.870 214 T HN 0.137 nan 8.240 nan 0.000 0.445 215 F N 1.071 121.076 119.950 0.092 0.000 2.095 215 F HA -0.089 4.438 4.527 -0.000 0.000 0.298 215 F C 1.832 177.692 175.800 0.099 0.000 1.104 215 F CA 1.144 59.203 58.000 0.097 0.000 1.232 215 F CB -0.469 38.609 39.000 0.130 0.000 0.987 215 F HN 0.089 nan 8.300 nan 0.000 0.475 216 F N 0.884 120.844 119.950 0.017 0.000 2.206 216 F HA -0.021 4.506 4.527 -0.000 0.000 0.298 216 F C 2.512 178.236 175.800 -0.126 0.000 1.090 216 F CA 1.385 59.333 58.000 -0.087 0.000 1.323 216 F CB -0.432 38.607 39.000 0.066 0.000 1.028 216 F HN -0.185 nan 8.300 nan 0.000 0.492 217 R N -0.006 120.529 120.500 0.058 0.000 2.073 217 R HA -0.169 4.171 4.340 -0.000 0.000 0.234 217 R C 1.836 178.080 176.300 -0.094 0.000 1.134 217 R CA 1.674 57.774 56.100 -0.001 0.000 0.952 217 R CB -0.598 29.711 30.300 0.014 0.000 0.850 217 R HN 0.177 nan 8.270 nan 0.000 0.433 218 D N 0.614 120.931 120.400 -0.137 0.000 2.123 218 D HA -0.166 4.474 4.640 -0.000 0.000 0.196 218 D C 1.767 177.903 176.300 -0.274 0.000 0.992 218 D CA 0.976 54.870 54.000 -0.176 0.000 0.833 218 D CB -0.122 40.578 40.800 -0.168 0.000 0.954 218 D HN 0.038 nan 8.370 nan 0.000 0.455 219 L N 0.108 121.050 121.223 -0.468 0.000 2.023 219 L HA -0.085 4.255 4.340 -0.000 0.000 0.205 219 L C 1.957 178.602 176.870 -0.375 0.000 1.073 219 L CA 1.436 55.954 54.840 -0.537 0.000 0.745 219 L CB -0.102 41.414 42.059 -0.906 0.000 0.900 219 L HN 0.093 nan 8.230 nan 0.000 0.435 220 V N -4.626 115.073 119.914 -0.359 0.000 3.432 220 V HA 0.593 4.713 4.120 -0.000 0.000 0.298 220 V C 1.134 177.200 176.094 -0.046 0.000 1.464 220 V CA 0.286 62.466 62.300 -0.201 0.000 1.046 220 V CB -0.093 31.598 31.823 -0.221 0.000 0.887 220 V HN 0.553 nan 8.190 nan 0.000 0.441 221 G N -0.256 108.529 108.800 -0.025 0.000 2.141 221 G HA2 -0.292 3.668 3.960 -0.000 0.000 0.242 221 G HA3 -0.292 3.668 3.960 -0.000 0.000 0.242 221 G C -0.398 174.613 174.900 0.185 0.000 0.982 221 G CA 0.588 45.718 45.100 0.050 0.000 0.662 221 G HN 1.300 nan 8.290 nan 0.000 0.527 222 Y N -0.143 120.194 120.300 0.062 0.000 2.592 222 Y HA 0.655 5.205 4.550 -0.000 0.000 0.334 222 Y C -0.855 175.181 175.900 0.226 0.000 1.136 222 Y CA -0.748 57.421 58.100 0.116 0.000 1.042 222 Y CB 1.845 40.369 38.460 0.106 0.000 1.325 222 Y HN 0.641 nan 8.280 nan 0.000 0.457 223 S N 5.352 120.607 115.700 -0.742 0.000 2.619 223 S HA 0.384 4.854 4.470 -0.000 0.000 0.280 223 S C 0.111 174.082 174.600 -1.048 0.000 1.150 223 S CA -0.639 57.220 58.200 -0.570 0.000 0.978 223 S CB 0.957 64.025 63.200 -0.220 0.000 1.041 223 S HN 0.857 nan 8.310 nan 0.000 0.485 224 I N 4.326 124.526 120.570 -0.618 0.000 2.676 224 I HA 0.231 4.401 4.170 -0.000 0.000 0.259 224 I C 1.033 177.038 176.117 -0.186 0.000 1.194 224 I CA 1.589 62.730 61.300 -0.265 0.000 1.473 224 I CB -0.367 37.657 38.000 0.040 0.000 1.096 224 I HN 1.057 nan 8.210 nan 0.000 0.443 225 G N -0.365 108.312 108.800 -0.205 0.000 2.707 225 G HA2 -0.285 3.675 3.960 -0.000 0.000 0.686 225 G HA3 -0.285 3.675 3.960 -0.000 0.000 0.686 225 G C 0.498 175.355 174.900 -0.072 0.000 1.315 225 G CA -0.075 44.956 45.100 -0.116 0.000 0.832 225 G HN 0.306 nan 8.290 nan 0.000 0.573 226 T N -1.365 113.178 114.554 -0.018 0.000 2.708 226 T HA -0.096 4.254 4.350 -0.000 0.000 0.266 226 T C 2.507 177.260 174.700 0.088 0.000 1.037 226 T CA 2.301 64.432 62.100 0.051 0.000 1.146 226 T CB -0.195 68.717 68.868 0.073 0.000 0.865 226 T HN 1.309 nan 8.240 nan 0.000 0.435 227 L N 2.197 123.442 121.223 0.036 0.000 2.056 227 L HA 0.282 4.622 4.340 -0.000 0.000 0.207 227 L C 2.773 179.651 176.870 0.014 0.000 1.078 227 L CA 2.006 56.865 54.840 0.032 0.000 0.749 227 L CB -1.276 40.782 42.059 -0.001 0.000 0.901 227 L HN 0.407 nan 8.230 nan 0.000 0.433 228 G N -0.278 108.513 108.800 -0.015 0.000 2.440 228 G HA2 -0.333 3.627 3.960 -0.000 0.000 0.218 228 G HA3 -0.333 3.627 3.960 -0.000 0.000 0.218 228 G C 1.601 176.455 174.900 -0.077 0.000 1.154 228 G CA 1.057 46.142 45.100 -0.025 0.000 0.767 228 G HN 0.415 nan 8.290 nan 0.000 0.552 229 I N 0.483 120.955 120.570 -0.163 0.000 2.361 229 I HA -0.066 4.104 4.170 -0.000 0.000 0.251 229 I C 2.355 178.212 176.117 -0.434 0.000 1.133 229 I CA 1.157 62.259 61.300 -0.330 0.000 1.413 229 I CB -0.405 37.306 38.000 -0.482 0.000 1.073 229 I HN 0.293 nan 8.210 nan 0.000 0.424 230 H N -0.598 118.333 119.070 -0.232 0.000 2.436 230 H HA 0.100 4.656 4.556 -0.000 0.000 0.294 230 H C 2.322 177.576 175.328 -0.123 0.000 1.048 230 H CA 1.057 56.984 56.048 -0.203 0.000 1.353 230 H CB -0.043 29.612 29.762 -0.179 0.000 1.414 230 H HN 0.194 nan 8.280 nan 0.000 0.536 231 R N -0.046 120.447 120.500 -0.011 0.000 2.081 231 R HA -0.106 4.234 4.340 -0.000 0.000 0.235 231 R C 1.970 178.251 176.300 -0.032 0.000 1.131 231 R CA 1.204 57.295 56.100 -0.015 0.000 0.960 231 R CB -0.263 30.033 30.300 -0.007 0.000 0.856 231 R HN 0.199 nan 8.270 nan 0.000 0.436 232 L N 0.145 121.336 121.223 -0.053 0.000 2.044 232 L HA 0.051 4.391 4.340 -0.000 0.000 0.205 232 L C 2.175 179.017 176.870 -0.048 0.000 1.075 232 L CA 2.063 56.880 54.840 -0.038 0.000 0.747 232 L CB -0.967 41.072 42.059 -0.033 0.000 0.903 232 L HN 0.172 nan 8.230 nan 0.000 0.435 233 G N -0.153 108.594 108.800 -0.089 0.000 2.469 233 G HA2 -0.325 3.635 3.960 -0.000 0.000 0.219 233 G HA3 -0.325 3.635 3.960 -0.000 0.000 0.219 233 G C 1.591 176.460 174.900 -0.050 0.000 1.150 233 G CA 1.204 46.263 45.100 -0.069 0.000 0.763 233 G HN 0.405 nan 8.290 nan 0.000 0.561 234 L N -0.067 121.126 121.223 -0.049 0.000 2.027 234 L HA 0.117 4.457 4.340 -0.000 0.000 0.206 234 L C 2.569 179.367 176.870 -0.119 0.000 1.074 234 L CA 1.513 56.318 54.840 -0.058 0.000 0.745 234 L CB -0.598 41.451 42.059 -0.017 0.000 0.898 234 L HN 0.204 nan 8.230 nan 0.000 0.433 235 L N -0.882 120.280 121.223 -0.102 0.000 2.012 235 L HA -0.208 4.132 4.340 -0.000 0.000 0.210 235 L C 2.306 179.046 176.870 -0.218 0.000 1.073 235 L CA 1.850 56.601 54.840 -0.148 0.000 0.748 235 L CB -0.574 41.438 42.059 -0.078 0.000 0.891 235 L HN 0.284 nan 8.230 nan 0.000 0.431 236 L N -0.917 120.240 121.223 -0.111 0.000 2.017 236 L HA -0.204 4.136 4.340 -0.000 0.000 0.208 236 L C 2.695 179.445 176.870 -0.199 0.000 1.073 236 L CA 1.592 56.397 54.840 -0.059 0.000 0.745 236 L CB -0.954 41.165 42.059 0.101 0.000 0.894 236 L HN 0.511 nan 8.230 nan 0.000 0.432 237 S N -0.074 115.524 115.700 -0.171 0.000 2.371 237 S HA -0.086 4.384 4.470 -0.000 0.000 0.224 237 S C 1.964 176.401 174.600 -0.271 0.000 1.029 237 S CA 0.681 58.760 58.200 -0.202 0.000 0.978 237 S CB -0.630 62.522 63.200 -0.081 0.000 0.833 237 S HN 0.336 nan 8.310 nan 0.000 0.466 238 L N 1.343 122.378 121.223 -0.313 0.000 2.093 238 L HA -0.022 4.318 4.340 -0.000 0.000 0.208 238 L C 2.918 179.616 176.870 -0.287 0.000 1.085 238 L CA 1.228 55.811 54.840 -0.428 0.000 0.755 238 L CB -0.903 40.654 42.059 -0.837 0.000 0.904 238 L HN 0.349 nan 8.230 nan 0.000 0.435 239 S N 0.327 115.775 115.700 -0.419 0.000 2.368 239 S HA -0.186 4.284 4.470 -0.000 0.000 0.225 239 S C 2.262 176.689 174.600 -0.287 0.000 1.030 239 S CA 1.221 59.110 58.200 -0.517 0.000 0.999 239 S CB -0.316 62.039 63.200 -1.407 0.000 0.844 239 S HN 0.493 nan 8.310 nan 0.000 0.459 240 A N 1.057 123.622 122.820 -0.425 0.000 1.892 240 A HA -0.119 4.201 4.320 -0.000 0.000 0.218 240 A C 2.350 179.829 177.584 -0.175 0.000 1.188 240 A CA 1.929 53.716 52.037 -0.416 0.000 0.631 240 A CB -0.932 17.299 19.000 -1.281 0.000 0.822 240 A HN 0.370 nan 8.150 nan 0.000 0.447 241 V N -1.644 118.205 119.914 -0.108 0.000 2.488 241 V HA -0.135 3.985 4.120 -0.000 0.000 0.246 241 V C 2.202 178.402 176.094 0.177 0.000 1.046 241 V CA 1.637 64.008 62.300 0.117 0.000 1.053 241 V CB -0.835 31.081 31.823 0.156 0.000 0.679 241 V HN 0.629 nan 8.190 nan 0.000 0.458 242 F N 0.730 120.709 119.950 0.049 0.000 2.091 242 F HA -0.246 4.281 4.527 -0.000 0.000 0.299 242 F C 1.973 177.679 175.800 -0.156 0.000 1.103 242 F CA 2.008 59.970 58.000 -0.064 0.000 1.228 242 F CB -0.362 38.543 39.000 -0.159 0.000 0.984 242 F HN 0.164 nan 8.300 nan 0.000 0.477 243 F N 0.151 120.171 119.950 0.117 0.000 2.325 243 F HA -0.107 4.420 4.527 -0.000 0.000 0.299 243 F C 2.547 178.345 175.800 -0.004 0.000 1.090 243 F CA 1.226 59.249 58.000 0.040 0.000 1.392 243 F CB -0.937 38.172 39.000 0.181 0.000 1.053 243 F HN -0.096 nan 8.300 nan 0.000 0.521 244 S N 0.283 116.113 115.700 0.216 0.000 2.348 244 S HA -0.224 4.246 4.470 -0.000 0.000 0.221 244 S C 2.449 177.115 174.600 0.110 0.000 1.033 244 S CA 1.180 59.505 58.200 0.209 0.000 1.010 244 S CB -0.870 62.506 63.200 0.292 0.000 0.891 244 S HN 0.372 nan 8.310 nan 0.000 0.442 245 A N 1.687 124.517 122.820 0.015 0.000 1.883 245 A HA -0.051 4.269 4.320 -0.000 0.000 0.217 245 A C 2.131 179.639 177.584 -0.127 0.000 1.186 245 A CA 1.273 53.285 52.037 -0.043 0.000 0.624 245 A CB -0.894 18.040 19.000 -0.109 0.000 0.822 245 A HN 0.445 nan 8.150 nan 0.000 0.444 246 L N 0.311 121.347 121.223 -0.312 0.000 2.012 246 L HA -0.266 4.074 4.340 -0.000 0.000 0.210 246 L C 2.913 179.719 176.870 -0.107 0.000 1.073 246 L CA 2.373 57.034 54.840 -0.300 0.000 0.748 246 L CB -0.570 41.227 42.059 -0.437 0.000 0.891 246 L HN 0.784 nan 8.230 nan 0.000 0.431 247 C N -0.672 118.608 119.300 -0.033 0.000 2.419 247 C HA -0.131 4.329 4.460 -0.000 0.000 0.281 247 C C 2.607 177.644 174.990 0.079 0.000 1.336 247 C CA 0.098 59.096 59.018 -0.033 0.000 1.770 247 C CB -0.545 27.206 27.740 0.018 0.000 1.929 247 C HN 0.516 nan 8.230 nan 0.000 0.509 248 M N 0.124 119.803 119.600 0.132 0.000 2.357 248 M HA 0.172 4.652 4.480 -0.000 0.000 0.266 248 M C 2.059 178.433 176.300 0.123 0.000 1.095 248 M CA 0.861 56.274 55.300 0.188 0.000 1.156 248 M CB -1.219 31.514 32.600 0.222 0.000 1.365 248 M HN 0.382 nan 8.290 nan 0.000 0.447 249 I N 1.892 122.503 120.570 0.067 0.000 2.454 249 I HA -0.203 3.967 4.170 -0.000 0.000 0.254 249 I C 2.078 178.203 176.117 0.014 0.000 1.156 249 I CA 1.102 62.427 61.300 0.042 0.000 1.433 249 I CB -0.430 37.568 38.000 -0.003 0.000 1.082 249 I HN 0.307 nan 8.210 nan 0.000 0.432 250 I N -3.569 117.012 120.570 0.018 0.000 3.226 250 I HA 0.080 4.250 4.170 -0.000 0.000 0.277 250 I C 0.421 176.554 176.117 0.028 0.000 1.243 250 I CA 0.204 61.517 61.300 0.021 0.000 1.459 250 I CB -0.843 37.184 38.000 0.046 0.000 1.093 250 I HN -0.091 nan 8.210 nan 0.000 0.453 251 T N 2.917 117.510 114.554 0.064 0.000 2.723 251 T HA 0.478 4.828 4.350 -0.000 0.000 0.297 251 T C 0.968 175.578 174.700 -0.151 0.000 0.925 251 T CA 0.583 62.664 62.100 -0.031 0.000 1.030 251 T CB 0.817 69.748 68.868 0.104 0.000 0.905 251 T HN 0.692 nan 8.240 nan 0.000 0.502 252 G N 2.945 111.575 108.800 -0.284 0.000 2.157 252 G HA2 -0.305 3.655 3.960 -0.000 0.000 0.239 252 G HA3 -0.305 3.655 3.960 -0.000 0.000 0.239 252 G C 0.838 175.630 174.900 -0.179 0.000 0.982 252 G CA 0.778 45.799 45.100 -0.132 0.000 0.650 252 G HN 0.892 nan 8.290 nan 0.000 0.527 253 T N -2.329 112.020 114.554 -0.342 0.000 3.075 253 T HA 0.439 4.789 4.350 -0.000 0.000 0.251 253 T C 2.166 176.731 174.700 -0.226 0.000 0.979 253 T CA 1.152 63.167 62.100 -0.141 0.000 1.033 253 T CB -0.138 68.698 68.868 -0.053 0.000 1.104 253 T HN 1.167 nan 8.240 nan 0.000 0.473 254 I N -4.104 116.221 120.570 -0.409 0.000 4.439 254 I HA 0.545 4.715 4.170 -0.000 0.000 0.331 254 I C -0.026 175.853 176.117 -0.398 0.000 1.345 254 I CA -0.889 60.258 61.300 -0.256 0.000 1.193 254 I CB 0.929 38.918 38.000 -0.019 0.000 1.221 254 I HN 0.212 nan 8.210 nan 0.000 0.429 255 W N 1.554 122.277 121.300 -0.963 0.000 2.839 255 W HA 0.417 5.077 4.660 -0.000 0.000 0.334 255 W C -1.617 174.279 176.519 -1.038 0.000 1.064 255 W CA -0.599 56.218 57.345 -0.879 0.000 1.236 255 W CB 2.051 30.932 29.460 -0.965 0.000 1.405 255 W HN -0.002 nan 8.180 nan 0.000 0.478 256 F N 1.349 120.726 119.950 -0.956 0.000 2.834 256 F HA 0.140 4.667 4.527 -0.000 0.000 0.332 256 F C 0.995 176.573 175.800 -0.370 0.000 1.056 256 F CA -0.171 57.592 58.000 -0.394 0.000 1.178 256 F CB 0.256 39.081 39.000 -0.291 0.000 1.037 256 F HN -0.035 nan 8.300 nan 0.000 0.580 257 D N 0.162 120.140 120.400 -0.703 0.000 2.539 257 D HA 0.152 4.792 4.640 -0.000 0.000 0.280 257 D C 0.131 176.534 176.300 0.172 0.000 1.208 257 D CA -0.321 53.532 54.000 -0.245 0.000 1.088 257 D CB 0.266 40.876 40.800 -0.317 0.000 1.149 257 D HN -0.095 nan 8.370 nan 0.000 0.596 258 Q N 0.038 119.985 119.800 0.245 0.000 2.274 258 Q HA -0.041 4.299 4.340 -0.000 0.000 0.280 258 Q C 0.742 177.093 176.000 0.586 0.000 1.047 258 Q CA 0.235 56.266 55.803 0.380 0.000 0.907 258 Q CB 0.542 29.435 28.738 0.258 0.000 1.171 258 Q HN 0.546 nan 8.270 nan 0.000 0.381 259 W N 2.129 123.759 121.300 0.550 0.000 2.350 259 W HA -0.196 4.464 4.660 -0.000 0.000 0.289 259 W C 2.091 178.818 176.519 0.347 0.000 1.215 259 W CA 0.831 58.343 57.345 0.279 0.000 1.236 259 W CB -0.052 29.402 29.460 -0.009 0.000 1.130 259 W HN 0.559 nan 8.180 nan 0.000 0.541 260 V N 1.088 121.278 119.914 0.460 0.000 2.370 260 V HA -0.341 3.779 4.120 -0.000 0.000 0.252 260 V C 1.640 177.940 176.094 0.344 0.000 1.068 260 V CA 2.559 64.897 62.300 0.065 0.000 1.061 260 V CB -0.493 31.041 31.823 -0.481 0.000 0.656 260 V HN 0.082 nan 8.190 nan 0.000 0.455 261 D N -1.388 119.263 120.400 0.418 0.000 2.219 261 D HA -0.204 4.436 4.640 -0.000 0.000 0.205 261 D C 1.571 178.184 176.300 0.523 0.000 0.970 261 D CA 1.433 55.693 54.000 0.434 0.000 0.851 261 D CB -0.401 40.662 40.800 0.439 0.000 0.943 261 D HN 0.805 nan 8.370 nan 0.000 0.488 262 W N 0.600 122.083 121.300 0.304 0.000 2.350 262 W HA -0.206 4.454 4.660 -0.000 0.000 0.289 262 W C 1.396 177.982 176.519 0.111 0.000 1.215 262 W CA 1.131 58.470 57.345 -0.010 0.000 1.236 262 W CB -0.576 28.517 29.460 -0.611 0.000 1.130 262 W HN -0.009 nan 8.180 nan 0.000 0.541 263 W N 0.474 121.933 121.300 0.264 0.000 2.525 263 W HA -0.082 4.577 4.660 -0.000 0.000 0.259 263 W C 2.365 178.786 176.519 -0.163 0.000 1.253 263 W CA 1.321 58.655 57.345 -0.019 0.000 1.262 263 W CB -0.916 28.619 29.460 0.126 0.000 1.122 263 W HN -0.010 nan 8.180 nan 0.000 0.607 264 Q N 0.181 120.074 119.800 0.155 0.000 2.248 264 Q HA -0.248 4.092 4.340 -0.000 0.000 0.208 264 Q C 2.130 178.145 176.000 0.025 0.000 0.984 264 Q CA 1.888 57.748 55.803 0.096 0.000 0.875 264 Q CB -0.900 27.920 28.738 0.136 0.000 0.910 264 Q HN 0.666 nan 8.270 nan 0.000 0.433 265 W N -0.088 121.150 121.300 -0.103 0.000 2.342 265 W HA -0.206 4.453 4.660 -0.000 0.000 0.297 265 W C 1.452 177.954 176.519 -0.029 0.000 1.213 265 W CA 0.451 57.710 57.345 -0.144 0.000 1.251 265 W CB -1.046 28.214 29.460 -0.333 0.000 1.136 265 W HN 0.324 nan 8.180 nan 0.000 0.526 266 W N 2.426 123.040 121.300 -1.143 0.000 2.443 266 W HA -0.113 4.547 4.660 0.000 0.000 0.296 266 W C 2.033 178.426 176.519 -0.210 0.000 1.202 266 W CA 1.816 58.577 57.345 -0.974 0.000 1.312 266 W CB -0.711 28.103 29.460 -1.078 0.000 1.120 266 W HN -0.235 nan 8.180 nan 0.000 0.536 267 V N 2.010 121.924 119.914 0.001 0.000 2.490 267 V HA -0.241 3.879 4.120 -0.000 0.000 0.250 267 V C 1.912 178.014 176.094 0.013 0.000 1.061 267 V CA 1.760 64.063 62.300 0.005 0.000 1.064 267 V CB -0.725 31.122 31.823 0.040 0.000 0.670 267 V HN -0.053 nan 8.190 nan 0.000 0.461 268 K N -0.096 120.282 120.400 -0.037 0.000 2.387 268 K HA 0.331 4.651 4.320 -0.000 0.000 0.198 268 K C 0.312 176.786 176.600 -0.210 0.000 1.022 268 K CA -0.162 56.087 56.287 -0.064 0.000 1.128 268 K CB -0.255 32.234 32.500 -0.019 0.000 0.853 268 K HN 0.374 nan 8.250 nan 0.000 0.523 269 L N 3.168 124.145 121.223 -0.409 0.000 2.525 269 L HA -0.034 4.306 4.340 -0.000 0.000 0.278 269 L C -0.848 175.439 176.870 -0.972 0.000 1.218 269 L CA -0.808 53.469 54.840 -0.938 0.000 0.878 269 L CB 0.224 41.231 42.059 -1.753 0.000 1.127 269 L HN -0.041 nan 8.230 nan 0.000 0.492 270 P HA -0.169 nan 4.420 nan 0.000 0.221 270 P C 1.108 178.255 177.300 -0.256 0.000 1.150 270 P CA 1.289 64.180 63.100 -0.348 0.000 0.800 270 P CB -0.082 31.520 31.700 -0.163 0.000 0.787 271 W N -0.337 120.765 121.300 -0.331 0.000 2.825 271 W HA 0.054 4.714 4.660 -0.000 0.000 0.243 271 W C 0.744 177.174 176.519 -0.147 0.000 1.293 271 W CA 0.094 57.268 57.345 -0.286 0.000 1.403 271 W CB -1.576 27.656 29.460 -0.381 0.000 1.134 271 W HN 0.113 nan 8.180 nan 0.000 0.666 272 W N -2.127 119.063 121.300 -0.182 0.000 1.526 272 W HA 0.626 5.286 4.660 -0.000 0.000 0.218 272 W C 1.481 177.907 176.519 -0.154 0.000 0.797 272 W CA -1.056 56.222 57.345 -0.112 0.000 0.997 272 W CB -1.128 28.286 29.460 -0.076 0.000 0.926 272 W HN -0.101 nan 8.180 nan 0.000 0.483 273 A N 1.936 124.838 122.820 0.136 0.000 1.948 273 A HA -0.214 4.106 4.320 -0.000 0.000 0.220 273 A C 1.693 179.306 177.584 0.048 0.000 1.177 273 A CA 2.158 54.237 52.037 0.069 0.000 0.636 273 A CB -0.596 18.384 19.000 -0.034 0.000 0.815 273 A HN 0.357 nan 8.150 nan 0.000 0.449 274 N N -0.668 118.060 118.700 0.047 0.000 2.187 274 N HA 0.221 4.961 4.740 -0.000 0.000 0.212 274 N C -0.248 175.286 175.510 0.041 0.000 1.152 274 N CA -0.076 52.993 53.050 0.033 0.000 0.872 274 N CB 0.392 38.891 38.487 0.021 0.000 1.025 274 N HN 0.450 nan 8.380 nan 0.000 0.514 275 I N 3.008 123.616 120.570 0.063 0.000 2.668 275 I HA 0.062 4.232 4.170 -0.000 0.000 0.285 275 I C -1.837 174.297 176.117 0.030 0.000 1.168 275 I CA -1.154 60.180 61.300 0.056 0.000 1.424 275 I CB -0.061 37.990 38.000 0.084 0.000 1.377 275 I HN -0.255 nan 8.210 nan 0.000 0.560 276 P HA 0.320 nan 4.420 nan 0.000 0.272 276 P C 0.258 177.561 177.300 0.005 0.000 1.230 276 P CA 0.237 63.344 63.100 0.012 0.000 0.788 276 P CB 0.681 32.388 31.700 0.012 0.000 0.949 277 G N -0.541 108.258 108.800 -0.001 0.000 2.685 277 G HA2 0.394 4.354 3.960 -0.000 0.000 0.387 277 G HA3 0.394 4.354 3.960 -0.000 0.000 0.387 277 G C 0.085 174.974 174.900 -0.019 0.000 1.324 277 G CA 0.005 45.101 45.100 -0.007 0.000 0.878 277 G HN 1.036 nan 8.290 nan 0.000 0.527 278 G N -1.485 107.301 108.800 -0.023 0.000 2.601 278 G HA2 0.029 3.989 3.960 -0.000 0.000 0.261 278 G HA3 0.029 3.989 3.960 -0.000 0.000 0.261 278 G C 0.976 175.859 174.900 -0.028 0.000 1.289 278 G CA 0.779 45.859 45.100 -0.034 0.000 0.920 278 G HN 1.634 nan 8.290 nan 0.000 0.571 279 I N 0.707 121.256 120.570 -0.035 0.000 2.585 279 I HA 0.051 4.221 4.170 -0.000 0.000 0.254 279 I C 1.737 177.843 176.117 -0.019 0.000 1.129 279 I CA 1.080 62.366 61.300 -0.024 0.000 1.455 279 I CB -0.891 37.095 38.000 -0.024 0.000 1.111 279 I HN 0.425 nan 8.210 nan 0.000 0.433 280 N N 1.474 120.157 118.700 -0.028 0.000 2.376 280 N HA 0.296 5.036 4.740 -0.000 0.000 0.249 280 N C 0.488 175.989 175.510 -0.015 0.000 1.140 280 N CA 0.198 53.236 53.050 -0.019 0.000 0.870 280 N CB 1.384 39.857 38.487 -0.023 0.000 1.124 280 N HN 0.342 nan 8.380 nan 0.000 0.505 281 G N 0.000 108.792 108.800 -0.013 0.000 5.446 281 G HA2 0.000 3.960 3.960 -0.000 0.000 0.244 281 G HA3 0.000 3.960 3.960 -0.000 0.000 0.244 281 G CA 0.000 45.097 45.100 -0.006 0.000 0.502 281 G HN 0.000 nan 8.290 nan 0.000 0.925