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 2p8p_1_A DATA FIRST_RESID 1 DATA SEQUENCE ALQLTQSPSS LSASVGDRIT ITcRASQGVT SALAWYRQKP GSPPQLLIYD DATA SEQUENCE ASSLESGVPS RFSGSGSGTE FTLTISTLRP EDFATYYcQQ LHFYPHTFGG DATA SEQUENCE GTRVDVRRTV AAPSVFIFPP SDEQLKSGTA SVVcLLNNFY PREAKVQWKV DATA SEQUENCE DNALQSGNSQ ESVTEQDSKD STYSLSSTLT LSKADYEKHK VYEcEVTHQG DATA SEQUENCE LSSPVTKSFN RGEC 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 0.000 177.562 177.584 -0.037 0.000 1.274 1 A CA 0.000 52.023 52.037 -0.023 0.000 0.836 1 A CB 0.000 18.998 19.000 -0.003 0.000 0.831 2 L N -1.274 119.927 121.223 -0.037 0.000 1.933 2 L HA -0.034 4.307 4.340 0.002 0.000 0.220 2 L C 0.027 176.898 176.870 0.002 0.000 1.078 2 L CA 2.909 57.728 54.840 -0.036 0.000 0.773 2 L CB -0.317 41.745 42.059 0.003 0.000 0.890 2 L HN 0.708 nan 8.230 nan 0.000 0.434 3 Q N -0.433 119.384 119.800 0.029 0.000 2.554 3 Q HA -0.131 4.210 4.340 0.002 0.000 0.224 3 Q C -1.136 174.896 176.000 0.053 0.000 1.291 3 Q CA 0.649 56.478 55.803 0.043 0.000 0.526 3 Q CB -1.378 27.381 28.738 0.035 0.000 0.663 3 Q HN 0.354 nan 8.270 nan 0.000 0.319 4 L N 3.248 124.509 121.223 0.063 0.000 2.388 4 L HA 0.484 4.825 4.340 0.002 0.000 0.267 4 L C -0.595 176.323 176.870 0.080 0.000 0.995 4 L CA 0.171 55.048 54.840 0.062 0.000 0.864 4 L CB 1.940 44.016 42.059 0.029 0.000 1.216 4 L HN 0.477 nan 8.230 nan 0.000 0.430 5 T N 3.774 118.381 114.554 0.088 0.000 2.767 5 T HA 0.432 4.783 4.350 0.002 0.000 0.288 5 T C -0.268 174.504 174.700 0.120 0.000 0.963 5 T CA -0.359 61.800 62.100 0.098 0.000 1.019 5 T CB 1.013 69.931 68.868 0.084 0.000 0.923 5 T HN 0.535 nan 8.240 nan 0.000 0.468 6 Q N 1.972 121.850 119.800 0.129 0.000 2.241 6 Q HA 0.600 4.941 4.340 0.002 0.000 0.254 6 Q C -0.531 175.547 176.000 0.131 0.000 0.917 6 Q CA -0.699 55.200 55.803 0.160 0.000 0.919 6 Q CB 1.473 30.318 28.738 0.179 0.000 1.237 6 Q HN 0.799 nan 8.270 nan 0.000 0.434 7 S N 1.284 117.067 115.700 0.138 0.000 2.548 7 S HA 0.369 4.840 4.470 0.002 0.000 0.276 7 S C -2.437 172.219 174.600 0.094 0.000 1.129 7 S CA -1.357 56.901 58.200 0.098 0.000 0.931 7 S CB 1.843 65.091 63.200 0.079 0.000 1.068 7 S HN 0.310 nan 8.310 nan 0.000 0.480 8 P HA -0.238 nan 4.420 nan 0.000 0.209 8 P C 1.199 178.535 177.300 0.060 0.000 1.167 8 P CA 3.094 66.227 63.100 0.056 0.000 0.941 8 P CB 0.099 31.828 31.700 0.049 0.000 0.787 9 S N -5.719 110.022 115.700 0.068 0.000 1.243 9 S HA -0.080 4.391 4.470 0.002 0.000 0.253 9 S C 0.055 174.689 174.600 0.056 0.000 0.642 9 S CA 0.493 58.729 58.200 0.060 0.000 0.990 9 S CB -1.860 61.369 63.200 0.048 0.000 0.974 9 S HN 0.414 nan 8.310 nan 0.000 0.486 10 S N 0.483 116.216 115.700 0.055 0.000 2.537 10 S HA 0.744 5.215 4.470 0.002 0.000 0.271 10 S C -1.633 173.008 174.600 0.069 0.000 1.148 10 S CA -0.018 58.220 58.200 0.063 0.000 0.868 10 S CB 1.555 64.774 63.200 0.033 0.000 1.115 10 S HN 1.423 nan 8.310 nan 0.000 0.461 11 L N 2.071 123.355 121.223 0.101 0.000 2.505 11 L HA 0.786 5.127 4.340 0.002 0.000 0.259 11 L C -1.470 175.498 176.870 0.163 0.000 0.952 11 L CA -0.382 54.522 54.840 0.106 0.000 0.840 11 L CB 2.046 44.155 42.059 0.083 0.000 1.358 11 L HN 0.616 nan 8.230 nan 0.000 0.409 12 S N 2.515 118.314 115.700 0.166 0.000 2.475 12 S HA 0.968 5.439 4.470 0.002 0.000 0.298 12 S C -0.400 174.322 174.600 0.203 0.000 1.119 12 S CA -0.146 58.192 58.200 0.231 0.000 1.085 12 S CB 1.599 64.961 63.200 0.270 0.000 1.028 12 S HN 0.942 nan 8.310 nan 0.000 0.489 13 A N 2.076 125.050 122.820 0.257 0.000 2.605 13 A HA 0.778 5.099 4.320 0.002 0.000 0.294 13 A C -0.712 177.062 177.584 0.318 0.000 1.062 13 A CA -0.752 51.426 52.037 0.236 0.000 0.682 13 A CB 1.208 20.322 19.000 0.191 0.000 1.278 13 A HN 0.602 nan 8.150 nan 0.000 0.410 14 S N -0.424 115.405 115.700 0.216 0.000 2.638 14 S HA 0.571 5.042 4.470 0.002 0.000 0.298 14 S C -0.005 174.717 174.600 0.204 0.000 1.111 14 S CA -0.597 57.736 58.200 0.221 0.000 1.027 14 S CB 1.683 64.941 63.200 0.097 0.000 1.064 14 S HN 0.918 nan 8.310 nan 0.000 0.525 15 V N 2.342 122.385 119.914 0.216 0.000 2.539 15 V HA 0.333 4.454 4.120 0.002 0.000 0.300 15 V C 1.391 177.500 176.094 0.024 0.000 1.019 15 V CA 2.128 64.490 62.300 0.104 0.000 1.160 15 V CB -0.154 31.739 31.823 0.116 0.000 0.901 15 V HN 1.293 nan 8.190 nan 0.000 0.481 16 G N 4.179 112.959 108.800 -0.033 0.000 2.307 16 G HA2 -0.176 3.785 3.960 0.002 0.000 0.210 16 G HA3 -0.176 3.785 3.960 0.002 0.000 0.210 16 G C 0.087 174.950 174.900 -0.060 0.000 1.005 16 G CA 0.022 45.094 45.100 -0.046 0.000 0.634 16 G HN 0.660 nan 8.290 nan 0.000 0.496 17 D N 0.211 120.583 120.400 -0.046 0.000 2.174 17 D HA 0.493 5.134 4.640 0.002 0.000 0.245 17 D C 0.903 177.148 176.300 -0.092 0.000 1.301 17 D CA 0.290 54.261 54.000 -0.049 0.000 0.959 17 D CB 0.266 41.055 40.800 -0.018 0.000 1.231 17 D HN 0.406 nan 8.370 nan 0.000 0.535 18 R N 0.480 120.928 120.500 -0.087 0.000 2.604 18 R HA 0.504 4.845 4.340 0.002 0.000 0.281 18 R C -1.291 174.942 176.300 -0.111 0.000 1.020 18 R CA -0.542 55.488 56.100 -0.117 0.000 0.899 18 R CB 0.919 31.161 30.300 -0.095 0.000 1.205 18 R HN 0.657 nan 8.270 nan 0.000 0.450 19 I N -0.056 120.424 120.570 -0.151 0.000 2.894 19 I HA 0.612 4.783 4.170 0.002 0.000 0.302 19 I C -1.211 174.799 176.117 -0.177 0.000 1.188 19 I CA -0.600 60.614 61.300 -0.142 0.000 1.014 19 I CB 2.838 40.754 38.000 -0.140 0.000 1.242 19 I HN 0.639 nan 8.210 nan 0.000 0.430 20 T N 3.263 117.729 114.554 -0.147 0.000 2.949 20 T HA 0.654 5.005 4.350 0.002 0.000 0.300 20 T C -0.720 173.898 174.700 -0.136 0.000 0.988 20 T CA -0.487 61.515 62.100 -0.163 0.000 0.993 20 T CB 1.038 69.835 68.868 -0.117 0.000 0.984 20 T HN 0.568 nan 8.240 nan 0.000 0.442 21 I N 2.811 123.257 120.570 -0.208 0.000 2.488 21 I HA 0.479 4.650 4.170 0.002 0.000 0.299 21 I C 0.388 176.513 176.117 0.014 0.000 0.984 21 I CA -0.704 60.532 61.300 -0.107 0.000 1.250 21 I CB 1.995 39.893 38.000 -0.169 0.000 1.389 21 I HN 0.630 nan 8.210 nan 0.000 0.488 22 T N 4.240 118.901 114.554 0.178 0.000 2.812 22 T HA 0.290 4.641 4.350 0.002 0.000 0.282 22 T C -1.106 173.821 174.700 0.380 0.000 0.990 22 T CA -0.316 61.947 62.100 0.272 0.000 0.960 22 T CB 1.204 70.164 68.868 0.152 0.000 0.948 22 T HN 0.612 nan 8.240 nan 0.000 0.438 23 c N 4.655 123.539 118.600 0.474 0.000 2.379 23 c HA 0.808 5.379 4.570 0.002 0.000 0.323 23 c C -0.132 174.135 174.090 0.294 0.000 1.262 23 c CA -0.677 55.830 56.329 0.297 0.000 1.581 23 c CB 0.054 42.599 42.510 0.058 0.000 2.221 23 c HN 1.004 nan 8.230 nan 0.000 0.497 24 R N 3.946 124.568 120.500 0.204 0.000 2.575 24 R HA 0.730 5.071 4.340 0.002 0.000 0.293 24 R C -0.771 175.622 176.300 0.155 0.000 0.983 24 R CA -0.175 56.041 56.100 0.193 0.000 0.887 24 R CB 1.556 31.935 30.300 0.131 0.000 1.184 24 R HN 0.877 nan 8.270 nan 0.000 0.445 25 A N 1.713 124.641 122.820 0.181 0.000 2.306 25 A HA 0.353 4.674 4.320 0.002 0.000 0.330 25 A C 0.746 178.389 177.584 0.098 0.000 1.146 25 A CA -0.322 51.797 52.037 0.137 0.000 0.827 25 A CB 1.439 20.546 19.000 0.179 0.000 1.178 25 A HN 0.930 nan 8.150 nan 0.000 0.490 26 S N 0.618 116.359 115.700 0.068 0.000 2.446 26 S HA 0.059 4.531 4.470 0.002 0.000 0.225 26 S C 0.715 175.337 174.600 0.036 0.000 1.016 26 S CA 0.778 59.002 58.200 0.040 0.000 0.943 26 S CB -0.147 63.063 63.200 0.016 0.000 0.786 26 S HN 0.726 nan 8.310 nan 0.000 0.508 27 Q N 0.014 119.847 119.800 0.055 0.000 2.359 27 Q HA 0.658 4.999 4.340 0.002 0.000 0.275 27 Q C -0.252 175.844 176.000 0.160 0.000 1.082 27 Q CA -0.427 55.426 55.803 0.083 0.000 0.849 27 Q CB 1.823 30.575 28.738 0.025 0.000 1.377 27 Q HN 0.460 nan 8.270 nan 0.000 0.452 28 G N -0.190 108.706 108.800 0.160 0.000 2.364 28 G HA2 0.347 4.308 3.960 0.002 0.000 0.267 28 G HA3 0.347 4.308 3.960 0.002 0.000 0.267 28 G C 0.248 175.162 174.900 0.023 0.000 1.233 28 G CA -0.311 44.844 45.100 0.093 0.000 0.885 28 G HN 0.517 nan 8.290 nan 0.000 0.490 29 V N 0.959 120.861 119.914 -0.020 0.000 3.121 29 V HA 0.299 4.420 4.120 0.002 0.000 0.344 29 V C 1.243 177.096 176.094 -0.402 0.000 1.390 29 V CA 0.850 62.967 62.300 -0.305 0.000 1.177 29 V CB -1.460 30.333 31.823 -0.049 0.000 1.163 29 V HN 1.495 nan 8.190 nan 0.000 0.484 30 T N -0.511 113.884 114.554 -0.266 0.000 14.015 30 T HA -0.395 3.956 4.350 0.002 0.000 0.419 30 T C 1.183 175.947 174.700 0.106 0.000 1.441 30 T CA 2.590 64.626 62.100 -0.107 0.000 2.337 30 T CB -2.413 66.369 68.868 -0.143 0.000 2.767 30 T HN 1.928 nan 8.240 nan 0.000 0.341 31 S N 1.331 117.078 115.700 0.077 0.000 2.578 31 S HA 0.665 5.136 4.470 0.002 0.000 0.231 31 S C 1.341 175.957 174.600 0.027 0.000 0.994 31 S CA 0.511 58.793 58.200 0.138 0.000 0.956 31 S CB 0.342 63.592 63.200 0.082 0.000 0.870 31 S HN 1.599 nan 8.310 nan 0.000 0.494 32 A N 1.524 124.313 122.820 -0.051 0.000 2.711 32 A HA 0.543 4.864 4.320 0.002 0.000 0.242 32 A C 0.024 177.420 177.584 -0.313 0.000 1.607 32 A CA -0.142 51.810 52.037 -0.143 0.000 1.370 32 A CB -0.850 18.094 19.000 -0.093 0.000 0.934 32 A HN 0.610 nan 8.150 nan 0.000 0.628 33 L N 0.105 121.085 121.223 -0.404 0.000 2.346 33 L HA 0.797 5.138 4.340 0.002 0.000 0.274 33 L C -0.014 176.604 176.870 -0.420 0.000 1.007 33 L CA -0.077 54.399 54.840 -0.607 0.000 0.818 33 L CB 1.918 43.281 42.059 -1.160 0.000 1.284 33 L HN 0.281 nan 8.230 nan 0.000 0.424 34 A N 3.040 125.560 122.820 -0.499 0.000 2.380 34 A HA 0.778 5.100 4.320 0.002 0.000 0.315 34 A C -2.112 175.085 177.584 -0.644 0.000 1.101 34 A CA -0.439 51.336 52.037 -0.437 0.000 0.771 34 A CB 0.884 19.664 19.000 -0.367 0.000 1.287 34 A HN 0.717 nan 8.150 nan 0.000 0.436 35 W N 0.302 121.344 121.300 -0.431 0.000 2.739 35 W HA 0.655 5.316 4.660 0.002 0.000 0.331 35 W C -1.306 174.949 176.519 -0.439 0.000 1.049 35 W CA -0.013 57.175 57.345 -0.261 0.000 1.234 35 W CB 1.711 31.131 29.460 -0.066 0.000 1.404 35 W HN 0.632 nan 8.180 nan 0.000 0.477 36 Y N 1.338 121.917 120.300 0.465 0.000 2.524 36 Y HA 0.607 5.158 4.550 0.002 0.000 0.344 36 Y C -0.044 176.009 175.900 0.255 0.000 1.012 36 Y CA -1.634 56.650 58.100 0.306 0.000 1.068 36 Y CB 2.033 40.664 38.460 0.286 0.000 1.249 36 Y HN 0.244 nan 8.280 nan 0.000 0.468 37 R N 2.040 122.665 120.500 0.208 0.000 2.439 37 R HA 0.370 4.711 4.340 0.002 0.000 0.310 37 R C -1.445 174.826 176.300 -0.049 0.000 0.955 37 R CA -0.605 55.396 56.100 -0.165 0.000 0.853 37 R CB 1.271 31.480 30.300 -0.150 0.000 1.171 37 R HN 0.847 nan 8.270 nan 0.000 0.449 38 Q N 4.210 123.954 119.800 -0.093 0.000 2.357 38 Q HA 0.252 4.593 4.340 0.002 0.000 0.266 38 Q C -1.166 174.835 176.000 0.003 0.000 1.021 38 Q CA -0.644 55.173 55.803 0.023 0.000 0.784 38 Q CB 1.419 30.252 28.738 0.157 0.000 1.243 38 Q HN 0.462 nan 8.270 nan 0.000 0.465 39 K N 4.148 124.558 120.400 0.017 0.000 2.249 39 K HA 0.340 4.661 4.320 0.002 0.000 0.280 39 K C -2.444 174.182 176.600 0.043 0.000 1.033 39 K CA -1.704 54.605 56.287 0.037 0.000 0.946 39 K CB 0.771 33.297 32.500 0.042 0.000 1.005 39 K HN 0.369 nan 8.250 nan 0.000 0.469 40 P HA -0.079 nan 4.420 nan 0.000 0.264 40 P C 0.426 177.745 177.300 0.033 0.000 1.183 40 P CA 0.895 64.023 63.100 0.048 0.000 0.763 40 P CB 0.504 32.237 31.700 0.054 0.000 0.807 41 G N 1.420 110.234 108.800 0.023 0.000 2.155 41 G HA2 -0.218 3.743 3.960 0.002 0.000 0.257 41 G HA3 -0.218 3.743 3.960 0.002 0.000 0.257 41 G C 0.214 175.118 174.900 0.007 0.000 0.983 41 G CA 0.162 45.270 45.100 0.013 0.000 0.676 41 G HN 0.601 nan 8.290 nan 0.000 0.528 42 S N 0.824 116.528 115.700 0.008 0.000 2.570 42 S HA 0.775 5.246 4.470 0.002 0.000 0.286 42 S C -2.360 172.235 174.600 -0.008 0.000 1.099 42 S CA -0.856 57.347 58.200 0.004 0.000 0.913 42 S CB 3.125 66.335 63.200 0.016 0.000 1.085 42 S HN 0.284 nan 8.310 nan 0.000 0.480 43 P HA 0.389 nan 4.420 nan 0.000 0.276 43 P C -2.880 174.406 177.300 -0.023 0.000 1.252 43 P CA -1.626 61.449 63.100 -0.041 0.000 0.802 43 P CB -0.784 30.894 31.700 -0.037 0.000 1.035 44 P HA 0.196 nan 4.420 nan 0.000 0.268 44 P C -0.365 177.007 177.300 0.120 0.000 1.205 44 P CA 0.361 63.467 63.100 0.010 0.000 0.771 44 P CB 0.368 31.948 31.700 -0.200 0.000 0.858 45 Q N 1.302 121.225 119.800 0.206 0.000 2.312 45 Q HA 0.426 4.767 4.340 0.002 0.000 0.263 45 Q C -0.814 175.346 176.000 0.268 0.000 0.995 45 Q CA -1.126 54.788 55.803 0.184 0.000 0.853 45 Q CB 1.615 30.399 28.738 0.077 0.000 1.300 45 Q HN 0.294 nan 8.270 nan 0.000 0.448 46 L N 3.542 124.886 121.223 0.201 0.000 2.367 46 L HA 0.131 4.472 4.340 0.002 0.000 0.275 46 L C -0.334 176.515 176.870 -0.036 0.000 1.129 46 L CA 0.853 55.729 54.840 0.061 0.000 0.839 46 L CB 0.351 42.457 42.059 0.079 0.000 1.133 46 L HN 0.781 nan 8.230 nan 0.000 0.453 47 L N 4.890 126.050 121.223 -0.105 0.000 2.590 47 L HA 0.337 4.679 4.340 0.002 0.000 0.181 47 L C -0.165 176.677 176.870 -0.046 0.000 1.134 47 L CA -0.129 54.612 54.840 -0.166 0.000 0.850 47 L CB 0.061 41.945 42.059 -0.293 0.000 1.172 47 L HN 0.379 nan 8.230 nan 0.000 0.498 48 I N 0.236 120.820 120.570 0.022 0.000 2.465 48 I HA 0.289 4.460 4.170 0.002 0.000 0.291 48 I C -0.922 175.231 176.117 0.061 0.000 1.014 48 I CA -0.658 60.676 61.300 0.057 0.000 1.093 48 I CB 1.486 39.592 38.000 0.177 0.000 1.267 48 I HN 0.075 nan 8.210 nan 0.000 0.431 49 Y N 1.661 121.946 120.300 -0.025 0.000 2.587 49 Y HA 0.570 5.122 4.550 0.002 0.000 0.337 49 Y C 0.393 176.278 175.900 -0.026 0.000 1.065 49 Y CA -1.381 56.680 58.100 -0.064 0.000 1.126 49 Y CB 0.594 39.017 38.460 -0.062 0.000 1.279 49 Y HN 0.634 nan 8.280 nan 0.000 0.489 50 D N 0.952 121.405 120.400 0.089 0.000 2.701 50 D HA -0.280 4.361 4.640 0.002 0.000 0.235 50 D C 1.077 177.370 176.300 -0.011 0.000 1.155 50 D CA 1.799 55.812 54.000 0.021 0.000 0.649 50 D CB -1.124 39.718 40.800 0.069 0.000 1.050 50 D HN 1.524 nan 8.370 nan 0.000 0.425 51 A N -1.537 121.291 122.820 0.013 0.000 3.292 51 A HA -0.381 3.940 4.320 0.002 0.000 0.241 51 A C 1.835 179.517 177.584 0.164 0.000 0.569 51 A CA 3.045 55.176 52.037 0.158 0.000 1.149 51 A CB -1.940 17.265 19.000 0.343 0.000 1.321 51 A HN 1.305 nan 8.150 nan 0.000 0.679 52 S N -1.991 113.723 115.700 0.023 0.000 2.728 52 S HA 0.479 4.950 4.470 0.002 0.000 0.257 52 S C 0.308 174.826 174.600 -0.136 0.000 1.060 52 S CA 0.761 58.949 58.200 -0.019 0.000 1.126 52 S CB 0.240 63.439 63.200 -0.001 0.000 1.099 52 S HN 0.956 nan 8.310 nan 0.000 0.617 53 S N 2.849 118.356 115.700 -0.321 0.000 2.474 53 S HA 0.472 4.943 4.470 0.002 0.000 0.276 53 S C -0.321 173.972 174.600 -0.512 0.000 1.227 53 S CA -0.525 57.346 58.200 -0.549 0.000 1.050 53 S CB 0.829 63.377 63.200 -1.086 0.000 0.939 53 S HN 0.470 nan 8.310 nan 0.000 0.490 54 L N 3.461 124.547 121.223 -0.228 0.000 2.416 54 L HA 0.298 4.639 4.340 0.002 0.000 0.272 54 L C 0.285 177.184 176.870 0.047 0.000 1.161 54 L CA -0.049 54.751 54.840 -0.066 0.000 0.845 54 L CB 0.572 42.631 42.059 0.000 0.000 1.119 54 L HN 0.614 nan 8.230 nan 0.000 0.464 55 E N 2.940 123.223 120.200 0.138 0.000 2.313 55 E HA 0.147 4.498 4.350 0.002 0.000 0.276 55 E C -0.363 176.317 176.600 0.134 0.000 1.031 55 E CA -0.034 56.515 56.400 0.248 0.000 0.857 55 E CB 1.119 30.936 29.700 0.195 0.000 1.040 55 E HN 0.576 nan 8.360 nan 0.000 0.408 56 S N 3.409 119.187 115.700 0.129 0.000 2.571 56 S HA 0.326 4.797 4.470 0.002 0.000 0.297 56 S C 0.948 175.583 174.600 0.058 0.000 1.234 56 S CA 1.077 59.325 58.200 0.080 0.000 1.120 56 S CB -0.878 62.361 63.200 0.065 0.000 0.923 56 S HN 0.920 nan 8.310 nan 0.000 0.504 57 G N 3.365 112.198 108.800 0.055 0.000 2.352 57 G HA2 -0.211 3.750 3.960 0.002 0.000 0.204 57 G HA3 -0.211 3.750 3.960 0.002 0.000 0.204 57 G C 0.001 174.934 174.900 0.054 0.000 1.004 57 G CA -0.183 44.946 45.100 0.048 0.000 0.648 57 G HN 0.927 nan 8.290 nan 0.000 0.491 58 V N 3.484 123.428 119.914 0.049 0.000 2.521 58 V HA 0.384 4.505 4.120 0.002 0.000 0.286 58 V C -1.317 174.858 176.094 0.135 0.000 1.034 58 V CA -0.869 61.457 62.300 0.045 0.000 1.045 58 V CB 0.962 32.761 31.823 -0.040 0.000 0.974 58 V HN 0.195 nan 8.190 nan 0.000 0.480 59 P HA 0.079 nan 4.420 nan 0.000 0.267 59 P C 0.879 178.321 177.300 0.237 0.000 1.200 59 P CA 0.161 63.398 63.100 0.229 0.000 0.772 59 P CB 0.489 32.343 31.700 0.255 0.000 0.855 60 S N 2.849 118.614 115.700 0.109 0.000 2.420 60 S HA -0.246 4.225 4.470 0.002 0.000 0.237 60 S C 1.677 176.286 174.600 0.015 0.000 1.023 60 S CA 1.420 59.656 58.200 0.060 0.000 0.991 60 S CB -0.697 62.516 63.200 0.021 0.000 0.792 60 S HN 0.613 nan 8.310 nan 0.000 0.488 61 R N 0.839 121.306 120.500 -0.056 0.000 2.139 61 R HA -0.071 4.270 4.340 0.002 0.000 0.243 61 R C 0.024 176.148 176.300 -0.294 0.000 1.145 61 R CA 0.888 56.855 56.100 -0.223 0.000 0.976 61 R CB -0.723 29.358 30.300 -0.365 0.000 0.866 61 R HN 0.310 nan 8.270 nan 0.000 0.449 62 F N 0.967 120.877 119.950 -0.066 0.000 2.382 62 F HA 0.347 4.875 4.527 0.002 0.000 0.331 62 F C 0.657 176.400 175.800 -0.096 0.000 1.121 62 F CA 0.075 58.020 58.000 -0.092 0.000 1.183 62 F CB 1.518 40.485 39.000 -0.055 0.000 1.207 62 F HN 0.086 nan 8.300 nan 0.000 0.555 63 S N 0.627 116.369 115.700 0.071 0.000 2.543 63 S HA 0.741 5.212 4.470 0.002 0.000 0.274 63 S C -0.922 173.636 174.600 -0.069 0.000 1.149 63 S CA -0.434 57.760 58.200 -0.010 0.000 0.866 63 S CB 1.275 64.448 63.200 -0.045 0.000 1.111 63 S HN 1.062 nan 8.310 nan 0.000 0.457 64 G N 0.894 109.673 108.800 -0.035 0.000 2.498 64 G HA2 0.775 4.736 3.960 0.002 0.000 0.312 64 G HA3 0.775 4.736 3.960 0.002 0.000 0.312 64 G C -0.855 174.073 174.900 0.047 0.000 1.230 64 G CA -0.339 44.761 45.100 0.000 0.000 0.968 64 G HN 1.243 nan 8.290 nan 0.000 0.481 65 S N -0.820 114.951 115.700 0.118 0.000 2.615 65 S HA 0.877 5.349 4.470 0.002 0.000 0.269 65 S C -0.107 174.573 174.600 0.133 0.000 1.161 65 S CA 0.935 59.187 58.200 0.088 0.000 0.817 65 S CB 1.288 64.499 63.200 0.017 0.000 1.131 65 S HN 2.736 nan 8.310 nan 0.000 0.467 66 G N 0.862 109.663 108.800 0.001 0.000 2.603 66 G HA2 0.360 4.321 3.960 0.002 0.000 0.686 66 G HA3 0.360 4.321 3.960 0.002 0.000 0.686 66 G C -0.503 174.232 174.900 -0.274 0.000 1.286 66 G CA -0.011 44.968 45.100 -0.201 0.000 0.871 66 G HN 1.766 nan 8.290 nan 0.000 0.568 67 S N -0.830 114.531 115.700 -0.564 0.000 2.558 67 S HA 0.785 5.256 4.470 0.002 0.000 0.277 67 S C 0.984 175.320 174.600 -0.439 0.000 1.143 67 S CA 1.364 59.347 58.200 -0.361 0.000 0.865 67 S CB 0.948 64.079 63.200 -0.115 0.000 1.102 67 S HN 3.020 nan 8.310 nan 0.000 0.454 68 G N 2.968 111.670 108.800 -0.163 0.000 4.886 68 G HA2 -0.344 3.617 3.960 0.002 0.000 0.305 68 G HA3 -0.344 3.617 3.960 0.002 0.000 0.305 68 G C 0.974 175.882 174.900 0.013 0.000 1.483 68 G CA 1.389 46.447 45.100 -0.071 0.000 1.029 68 G HN 1.953 nan 8.290 nan 0.000 0.746 69 T N -1.911 112.564 114.554 -0.132 0.000 2.958 69 T HA 0.539 4.890 4.350 0.002 0.000 0.256 69 T C 0.528 175.192 174.700 -0.060 0.000 0.983 69 T CA 1.252 63.361 62.100 0.014 0.000 0.924 69 T CB 1.114 69.991 68.868 0.015 0.000 1.136 69 T HN 0.542 nan 8.240 nan 0.000 0.506 70 E N 0.621 120.595 120.200 -0.376 0.000 2.114 70 E HA 0.615 4.966 4.350 0.002 0.000 0.266 70 E C -1.739 174.545 176.600 -0.527 0.000 0.896 70 E CA -0.705 55.533 56.400 -0.270 0.000 0.750 70 E CB 0.614 30.206 29.700 -0.180 0.000 1.121 70 E HN 0.353 nan 8.360 nan 0.000 0.413 71 F N 1.593 121.611 119.950 0.113 0.000 2.551 71 F HA 0.558 5.086 4.527 0.002 0.000 0.316 71 F C 0.223 176.199 175.800 0.293 0.000 1.089 71 F CA -0.789 57.328 58.000 0.195 0.000 0.915 71 F CB 2.367 41.494 39.000 0.212 0.000 1.186 71 F HN 0.261 nan 8.300 nan 0.000 0.456 72 T N 1.046 115.855 114.554 0.426 0.000 2.909 72 T HA 0.728 5.079 4.350 0.002 0.000 0.299 72 T C -1.793 172.845 174.700 -0.103 0.000 1.073 72 T CA -0.764 61.446 62.100 0.184 0.000 0.999 72 T CB 1.749 70.636 68.868 0.032 0.000 1.098 72 T HN 0.588 nan 8.240 nan 0.000 0.477 73 L N 2.252 123.112 121.223 -0.604 0.000 2.322 73 L HA 0.782 5.123 4.340 0.002 0.000 0.281 73 L C -0.593 175.986 176.870 -0.484 0.000 1.014 73 L CA 0.010 54.304 54.840 -0.909 0.000 0.815 73 L CB 2.071 43.093 42.059 -1.728 0.000 1.247 73 L HN 0.930 nan 8.230 nan 0.000 0.421 74 T N 6.680 121.046 114.554 -0.313 0.000 2.864 74 T HA 0.537 4.888 4.350 0.002 0.000 0.310 74 T C -0.090 174.472 174.700 -0.231 0.000 1.040 74 T CA -0.140 61.820 62.100 -0.234 0.000 0.977 74 T CB 0.233 69.005 68.868 -0.159 0.000 0.976 74 T HN 0.425 nan 8.240 nan 0.000 0.459 75 I N 2.842 123.233 120.570 -0.298 0.000 2.342 75 I HA 0.196 4.367 4.170 0.002 0.000 0.291 75 I C 1.646 177.580 176.117 -0.305 0.000 1.010 75 I CA -0.393 60.660 61.300 -0.411 0.000 1.308 75 I CB 1.619 39.316 38.000 -0.504 0.000 1.400 75 I HN 0.675 nan 8.210 nan 0.000 0.488 76 S N 3.014 118.542 115.700 -0.287 0.000 2.387 76 S HA 0.037 4.508 4.470 0.002 0.000 0.221 76 S C 0.852 175.343 174.600 -0.181 0.000 1.041 76 S CA 0.366 58.448 58.200 -0.197 0.000 0.959 76 S CB 0.160 63.265 63.200 -0.158 0.000 0.843 76 S HN 0.647 nan 8.310 nan 0.000 0.488 77 T N 2.729 117.154 114.554 -0.215 0.000 2.963 77 T HA 0.446 4.797 4.350 0.002 0.000 0.328 77 T C -0.575 173.990 174.700 -0.226 0.000 1.048 77 T CA -0.514 61.481 62.100 -0.176 0.000 1.033 77 T CB 0.943 69.731 68.868 -0.133 0.000 1.010 77 T HN 0.263 nan 8.240 nan 0.000 0.469 78 L N 4.016 125.107 121.223 -0.221 0.000 2.540 78 L HA 0.273 4.614 4.340 0.002 0.000 0.276 78 L C 0.861 177.586 176.870 -0.241 0.000 1.212 78 L CA 0.437 55.107 54.840 -0.283 0.000 0.893 78 L CB 0.347 42.230 42.059 -0.294 0.000 1.138 78 L HN 0.412 nan 8.230 nan 0.000 0.491 79 R N 3.902 124.237 120.500 -0.276 0.000 2.892 79 R HA 0.327 4.668 4.340 0.002 0.000 0.265 79 R C -1.729 174.464 176.300 -0.178 0.000 1.025 79 R CA -1.778 54.225 56.100 -0.161 0.000 0.982 79 R CB 1.364 31.604 30.300 -0.099 0.000 1.185 79 R HN 0.291 nan 8.270 nan 0.000 0.484 80 P HA -0.280 nan 4.420 nan 0.000 0.214 80 P C 0.750 178.139 177.300 0.149 0.000 1.172 80 P CA 1.755 64.946 63.100 0.152 0.000 0.925 80 P CB 0.075 31.853 31.700 0.130 0.000 0.793 81 E N -0.667 119.591 120.200 0.096 0.000 2.273 81 E HA -0.217 4.134 4.350 0.002 0.000 0.198 81 E C 0.945 177.615 176.600 0.116 0.000 1.002 81 E CA 1.411 57.879 56.400 0.113 0.000 0.828 81 E CB -1.022 28.740 29.700 0.104 0.000 0.747 81 E HN 0.259 nan 8.360 nan 0.000 0.491 82 D N 0.064 120.482 120.400 0.031 0.000 2.378 82 D HA -0.021 4.620 4.640 0.002 0.000 0.227 82 D C -0.557 175.776 176.300 0.055 0.000 1.012 82 D CA 0.453 54.500 54.000 0.078 0.000 0.905 82 D CB -0.195 40.552 40.800 -0.087 0.000 0.895 82 D HN 0.159 nan 8.370 nan 0.000 0.532 83 F N 0.932 120.991 119.950 0.181 0.000 2.464 83 F HA 0.491 5.019 4.527 0.002 0.000 0.353 83 F C 0.820 176.698 175.800 0.130 0.000 1.191 83 F CA -0.557 57.541 58.000 0.164 0.000 1.147 83 F CB 0.085 39.150 39.000 0.108 0.000 1.294 83 F HN -0.166 nan 8.300 nan 0.000 0.583 84 A N 1.542 124.542 122.820 0.300 0.000 2.573 84 A HA 0.755 5.076 4.320 0.002 0.000 0.310 84 A C -0.811 176.794 177.584 0.035 0.000 1.142 84 A CA -0.816 51.278 52.037 0.095 0.000 0.620 84 A CB 0.627 19.580 19.000 -0.078 0.000 1.382 84 A HN 0.237 nan 8.150 nan 0.000 0.545 85 T N 0.676 115.176 114.554 -0.090 0.000 2.867 85 T HA 0.636 4.987 4.350 0.002 0.000 0.282 85 T C -1.432 173.079 174.700 -0.315 0.000 1.000 85 T CA 0.323 62.363 62.100 -0.100 0.000 1.042 85 T CB 0.440 69.272 68.868 -0.061 0.000 0.973 85 T HN 0.344 nan 8.240 nan 0.000 0.465 86 Y N 1.275 121.538 120.300 -0.062 0.000 2.364 86 Y HA 0.559 5.110 4.550 0.002 0.000 0.340 86 Y C -0.595 175.301 175.900 -0.007 0.000 0.975 86 Y CA -0.958 57.208 58.100 0.111 0.000 1.089 86 Y CB 1.308 39.897 38.460 0.215 0.000 1.192 86 Y HN 0.593 nan 8.280 nan 0.000 0.454 87 Y N 1.331 121.939 120.300 0.513 0.000 2.524 87 Y HA 0.630 5.181 4.550 0.002 0.000 0.344 87 Y C -0.220 175.908 175.900 0.381 0.000 1.012 87 Y CA -1.347 57.013 58.100 0.434 0.000 1.068 87 Y CB 1.703 40.384 38.460 0.368 0.000 1.249 87 Y HN 0.695 nan 8.280 nan 0.000 0.468 88 c N 0.836 119.568 118.600 0.220 0.000 2.455 88 c HA 0.767 5.338 4.570 0.002 0.000 0.320 88 c C -0.790 173.205 174.090 -0.157 0.000 1.226 88 c CA -0.859 55.229 56.329 -0.401 0.000 1.569 88 c CB 0.955 42.779 42.510 -1.144 0.000 2.200 88 c HN 0.902 nan 8.230 nan 0.000 0.491 89 Q N 1.802 121.423 119.800 -0.298 0.000 2.365 89 Q HA 0.407 4.749 4.340 0.002 0.000 0.269 89 Q C -1.077 174.647 176.000 -0.460 0.000 1.061 89 Q CA -0.185 55.340 55.803 -0.463 0.000 0.816 89 Q CB 1.780 30.173 28.738 -0.574 0.000 1.325 89 Q HN 0.896 nan 8.270 nan 0.000 0.446 90 Q N 4.904 124.461 119.800 -0.404 0.000 2.290 90 Q HA 0.266 4.608 4.340 0.002 0.000 0.259 90 Q C -1.056 174.744 176.000 -0.333 0.000 0.941 90 Q CA -0.171 55.442 55.803 -0.317 0.000 0.912 90 Q CB 0.979 29.620 28.738 -0.162 0.000 1.244 90 Q HN 0.864 nan 8.270 nan 0.000 0.441 91 L N 3.996 124.985 121.223 -0.389 0.000 3.168 91 L HA 0.184 4.526 4.340 0.002 0.000 0.277 91 L C 0.882 177.485 176.870 -0.446 0.000 1.245 91 L CA -0.104 54.348 54.840 -0.647 0.000 1.035 91 L CB -0.001 41.662 42.059 -0.661 0.000 1.399 91 L HN 0.707 nan 8.230 nan 0.000 0.580 92 H N 0.032 118.882 119.070 -0.367 0.000 2.451 92 H HA 0.219 4.776 4.556 0.002 0.000 0.294 92 H C -0.054 174.943 175.328 -0.553 0.000 1.028 92 H CA 0.766 56.536 56.048 -0.463 0.000 1.349 92 H CB 0.500 29.954 29.762 -0.514 0.000 1.444 92 H HN 0.048 nan 8.280 nan 0.000 0.538 93 F N -0.693 119.223 119.950 -0.057 0.000 2.538 93 F HA 0.320 4.848 4.527 0.002 0.000 0.325 93 F C -0.897 174.885 175.800 -0.031 0.000 1.066 93 F CA -1.047 56.913 58.000 -0.066 0.000 0.946 93 F CB 0.974 40.008 39.000 0.057 0.000 1.199 93 F HN -0.097 nan 8.300 nan 0.000 0.473 94 Y N 2.490 122.963 120.300 0.288 0.000 2.313 94 Y HA 0.404 4.956 4.550 0.002 0.000 0.332 94 Y C -1.712 174.253 175.900 0.108 0.000 1.071 94 Y CA -2.529 55.647 58.100 0.126 0.000 1.169 94 Y CB 0.102 38.574 38.460 0.021 0.000 1.192 94 Y HN 0.278 nan 8.280 nan 0.000 0.487 95 P HA 0.159 nan 4.420 nan 0.000 0.278 95 P C -0.995 176.452 177.300 0.244 0.000 1.238 95 P CA -0.440 62.785 63.100 0.210 0.000 0.794 95 P CB 0.756 32.530 31.700 0.124 0.000 0.955 96 H N 0.634 119.770 119.070 0.111 0.000 3.513 96 H HA 0.076 4.633 4.556 0.002 0.000 0.253 96 H C 0.320 175.575 175.328 -0.121 0.000 1.514 96 H CA -0.441 55.583 56.048 -0.040 0.000 1.565 96 H CB -0.451 29.267 29.762 -0.072 0.000 1.776 96 H HN 0.342 nan 8.280 nan 0.000 0.562 97 T N 2.998 117.576 114.554 0.040 0.000 2.946 97 T HA -0.011 4.340 4.350 0.002 0.000 0.311 97 T C 0.177 174.808 174.700 -0.115 0.000 1.063 97 T CA 0.368 62.485 62.100 0.027 0.000 1.139 97 T CB 0.346 69.248 68.868 0.057 0.000 0.994 97 T HN 0.221 nan 8.240 nan 0.000 0.547 98 F N 0.392 120.366 119.950 0.040 0.000 2.523 98 F HA 0.600 5.128 4.527 0.002 0.000 0.329 98 F C 1.046 176.897 175.800 0.084 0.000 1.061 98 F CA -0.731 57.296 58.000 0.045 0.000 0.967 98 F CB 1.383 40.387 39.000 0.007 0.000 1.218 98 F HN 0.661 nan 8.300 nan 0.000 0.480 99 G N -0.061 108.967 108.800 0.379 0.000 2.476 99 G HA2 0.402 4.364 3.960 0.002 0.000 0.286 99 G HA3 0.402 4.364 3.960 0.002 0.000 0.286 99 G C 0.847 175.967 174.900 0.366 0.000 1.177 99 G CA -0.316 44.950 45.100 0.277 0.000 0.870 99 G HN 0.934 nan 8.290 nan 0.000 0.528 100 G N -0.985 107.959 108.800 0.240 0.000 2.679 100 G HA2 0.462 4.423 3.960 0.002 0.000 0.212 100 G HA3 0.462 4.423 3.960 0.002 0.000 0.212 100 G C 0.988 175.989 174.900 0.168 0.000 1.137 100 G CA 0.941 46.173 45.100 0.220 0.000 0.787 100 G HN 1.939 nan 8.290 nan 0.000 0.534 101 G N -2.053 106.759 108.800 0.021 0.000 2.675 101 G HA2 0.178 4.139 3.960 0.002 0.000 0.686 101 G HA3 0.178 4.139 3.960 0.002 0.000 0.686 101 G C -0.570 174.268 174.900 -0.104 0.000 1.215 101 G CA -0.338 44.535 45.100 -0.378 0.000 0.777 101 G HN 0.642 nan 8.290 nan 0.000 0.638 102 T N 1.772 116.283 114.554 -0.071 0.000 3.103 102 T HA 0.397 4.748 4.350 0.002 0.000 0.352 102 T C 0.456 175.242 174.700 0.144 0.000 1.048 102 T CA -0.616 61.533 62.100 0.083 0.000 1.175 102 T CB 0.757 69.717 68.868 0.152 0.000 1.029 102 T HN 0.774 nan 8.240 nan 0.000 0.498 103 R N 2.623 123.185 120.500 0.102 0.000 2.537 103 R HA 0.408 4.750 4.340 0.002 0.000 0.280 103 R C -1.008 175.423 176.300 0.219 0.000 1.058 103 R CA 0.025 56.215 56.100 0.149 0.000 1.057 103 R CB 0.402 30.767 30.300 0.109 0.000 0.973 103 R HN 0.325 nan 8.270 nan 0.000 0.438 104 V N 5.793 125.890 119.914 0.306 0.000 2.349 104 V HA 0.137 4.259 4.120 0.002 0.000 0.284 104 V C -0.500 175.874 176.094 0.466 0.000 1.014 104 V CA -0.793 61.733 62.300 0.377 0.000 0.826 104 V CB 1.286 33.368 31.823 0.431 0.000 1.009 104 V HN 0.925 nan 8.190 nan 0.000 0.431 105 D N 4.028 124.649 120.400 0.368 0.000 2.442 105 D HA 0.478 5.120 4.640 0.002 0.000 0.254 105 D C -0.210 176.072 176.300 -0.030 0.000 1.069 105 D CA -0.745 53.387 54.000 0.221 0.000 1.017 105 D CB 1.828 42.837 40.800 0.349 0.000 1.172 105 D HN 0.179 nan 8.370 nan 0.000 0.561 106 V N 0.549 120.202 119.914 -0.436 0.000 2.530 106 V HA 0.205 4.327 4.120 0.002 0.000 0.282 106 V C 0.926 176.884 176.094 -0.227 0.000 1.048 106 V CA -0.500 61.439 62.300 -0.601 0.000 0.997 106 V CB 0.610 32.012 31.823 -0.701 0.000 0.987 106 V HN 0.470 nan 8.190 nan 0.000 0.477 107 R N 5.339 125.778 120.500 -0.102 0.000 2.441 107 R HA 0.626 4.967 4.340 0.002 0.000 0.284 107 R C -0.017 176.117 176.300 -0.276 0.000 1.070 107 R CA -0.413 55.642 56.100 -0.076 0.000 1.047 107 R CB 0.720 31.068 30.300 0.080 0.000 1.016 107 R HN 0.958 nan 8.270 nan 0.000 0.477 108 R N -0.062 120.158 120.500 -0.466 0.000 2.781 108 R HA 0.298 4.639 4.340 0.002 0.000 0.268 108 R C -1.128 175.074 176.300 -0.163 0.000 1.047 108 R CA -0.904 54.978 56.100 -0.363 0.000 0.925 108 R CB 0.350 30.360 30.300 -0.483 0.000 1.246 108 R HN 0.577 nan 8.270 nan 0.000 0.456 109 T N -0.619 113.899 114.554 -0.061 0.000 2.940 109 T HA 0.218 4.569 4.350 0.002 0.000 0.309 109 T C 0.669 175.474 174.700 0.175 0.000 1.056 109 T CA -0.755 61.380 62.100 0.058 0.000 1.137 109 T CB 0.763 69.652 68.868 0.035 0.000 0.976 109 T HN 0.337 nan 8.240 nan 0.000 0.547 110 V N 2.312 122.362 119.914 0.227 0.000 2.617 110 V HA 0.369 4.490 4.120 0.002 0.000 0.304 110 V C 0.823 177.071 176.094 0.256 0.000 1.040 110 V CA 0.289 62.766 62.300 0.294 0.000 1.149 110 V CB -0.359 31.583 31.823 0.198 0.000 0.914 110 V HN 1.215 nan 8.190 nan 0.000 0.487 111 A N 5.254 128.276 122.820 0.337 0.000 2.310 111 A HA 0.800 5.121 4.320 0.002 0.000 0.304 111 A C 0.176 177.880 177.584 0.201 0.000 1.231 111 A CA -0.221 51.962 52.037 0.243 0.000 0.799 111 A CB 0.965 20.110 19.000 0.241 0.000 1.162 111 A HN 1.284 nan 8.150 nan 0.000 0.486 112 A N 4.707 127.592 122.820 0.109 0.000 2.477 112 A HA 0.615 4.936 4.320 0.002 0.000 0.246 112 A C -2.169 175.375 177.584 -0.066 0.000 1.078 112 A CA -1.077 50.958 52.037 -0.004 0.000 0.770 112 A CB -0.322 18.689 19.000 0.019 0.000 1.011 112 A HN 0.608 nan 8.150 nan 0.000 0.494 113 P HA 0.156 nan 4.420 nan 0.000 0.276 113 P C -0.335 176.899 177.300 -0.111 0.000 1.235 113 P CA -0.096 62.928 63.100 -0.126 0.000 0.772 113 P CB 1.033 32.511 31.700 -0.370 0.000 0.871 114 S N 2.291 117.964 115.700 -0.045 0.000 2.416 114 S HA 0.310 4.781 4.470 0.002 0.000 0.287 114 S C 0.248 174.632 174.600 -0.360 0.000 1.139 114 S CA -0.696 57.383 58.200 -0.201 0.000 1.058 114 S CB -0.113 63.035 63.200 -0.086 0.000 0.967 114 S HN 0.226 nan 8.310 nan 0.000 0.495 115 V N 4.273 123.895 119.914 -0.486 0.000 2.465 115 V HA 0.537 4.658 4.120 0.002 0.000 0.279 115 V C -0.580 175.118 176.094 -0.660 0.000 1.045 115 V CA -0.558 61.495 62.300 -0.412 0.000 0.938 115 V CB -0.161 31.504 31.823 -0.263 0.000 0.986 115 V HN 0.830 nan 8.190 nan 0.000 0.467 116 F N 4.315 124.193 119.950 -0.120 0.000 2.556 116 F HA 0.638 5.166 4.527 0.002 0.000 0.314 116 F C -0.250 175.339 175.800 -0.352 0.000 1.106 116 F CA -0.566 57.266 58.000 -0.280 0.000 0.911 116 F CB 1.914 40.690 39.000 -0.374 0.000 1.190 116 F HN 0.343 nan 8.300 nan 0.000 0.448 117 I N 3.223 123.674 120.570 -0.199 0.000 2.441 117 I HA 0.584 4.756 4.170 0.002 0.000 0.295 117 I C -1.673 174.291 176.117 -0.256 0.000 0.994 117 I CA -0.630 60.641 61.300 -0.048 0.000 1.144 117 I CB 1.066 39.188 38.000 0.203 0.000 1.314 117 I HN 0.440 nan 8.210 nan 0.000 0.445 118 F N 8.209 128.279 119.950 0.201 0.000 2.493 118 F HA 0.565 5.093 4.527 0.002 0.000 0.329 118 F C -2.139 173.632 175.800 -0.049 0.000 1.126 118 F CA -2.159 55.863 58.000 0.036 0.000 0.937 118 F CB 1.349 40.370 39.000 0.034 0.000 1.146 118 F HN 0.277 nan 8.300 nan 0.000 0.442 119 P HA 0.221 nan 4.420 nan 0.000 0.276 119 P C -2.714 174.485 177.300 -0.168 0.000 1.261 119 P CA -1.615 61.251 63.100 -0.391 0.000 0.800 119 P CB 0.395 31.576 31.700 -0.864 0.000 1.066 120 P HA 0.061 nan 4.420 nan 0.000 0.280 120 P C 0.052 177.239 177.300 -0.189 0.000 1.244 120 P CA -0.063 62.886 63.100 -0.252 0.000 0.784 120 P CB 0.390 31.816 31.700 -0.457 0.000 0.913 121 S N 1.554 117.175 115.700 -0.133 0.000 2.563 121 S HA 0.001 4.472 4.470 0.002 0.000 0.284 121 S C 0.828 175.378 174.600 -0.084 0.000 1.331 121 S CA -0.243 57.901 58.200 -0.093 0.000 1.047 121 S CB 0.168 63.320 63.200 -0.080 0.000 0.859 121 S HN 0.386 nan 8.310 nan 0.000 0.514 122 D N 1.637 122.007 120.400 -0.051 0.000 2.350 122 D HA -0.064 4.577 4.640 0.002 0.000 0.216 122 D C 1.202 177.484 176.300 -0.029 0.000 0.968 122 D CA 1.040 55.023 54.000 -0.028 0.000 0.894 122 D CB -0.033 40.762 40.800 -0.008 0.000 0.909 122 D HN 0.884 nan 8.370 nan 0.000 0.520 123 E N -0.187 119.989 120.200 -0.039 0.000 2.474 123 E HA 0.029 4.380 4.350 0.002 0.000 0.195 123 E C 1.685 178.259 176.600 -0.043 0.000 1.039 123 E CA -0.033 56.346 56.400 -0.035 0.000 0.881 123 E CB 0.307 29.987 29.700 -0.034 0.000 0.970 123 E HN 0.206 nan 8.360 nan 0.000 0.486 124 Q N 0.800 120.564 119.800 -0.060 0.000 2.387 124 Q HA 0.078 4.419 4.340 0.002 0.000 0.212 124 Q C 2.020 177.980 176.000 -0.067 0.000 0.925 124 Q CA 0.094 55.855 55.803 -0.070 0.000 0.901 124 Q CB 0.249 28.927 28.738 -0.099 0.000 1.020 124 Q HN 0.273 nan 8.270 nan 0.000 0.545 125 L N 1.256 122.434 121.223 -0.074 0.000 2.081 125 L HA -0.218 4.123 4.340 0.002 0.000 0.212 125 L C 2.290 179.150 176.870 -0.016 0.000 1.080 125 L CA 1.338 56.149 54.840 -0.050 0.000 0.754 125 L CB -0.357 41.687 42.059 -0.025 0.000 0.893 125 L HN 0.132 nan 8.230 nan 0.000 0.433 126 K N -0.168 120.223 120.400 -0.016 0.000 2.281 126 K HA -0.123 4.198 4.320 0.002 0.000 0.203 126 K C 1.974 178.568 176.600 -0.010 0.000 1.046 126 K CA 1.602 57.884 56.287 -0.008 0.000 0.938 126 K CB -0.185 32.309 32.500 -0.010 0.000 0.737 126 K HN 0.443 nan 8.250 nan 0.000 0.458 127 S N -1.078 114.611 115.700 -0.018 0.000 2.577 127 S HA 0.196 4.667 4.470 0.002 0.000 0.219 127 S C 1.257 175.848 174.600 -0.014 0.000 0.962 127 S CA 0.254 58.444 58.200 -0.017 0.000 0.921 127 S CB 0.612 63.797 63.200 -0.024 0.000 0.789 127 S HN 0.412 nan 8.310 nan 0.000 0.497 128 G N 0.381 109.175 108.800 -0.010 0.000 2.195 128 G HA2 -0.212 3.749 3.960 0.002 0.000 0.246 128 G HA3 -0.212 3.749 3.960 0.002 0.000 0.246 128 G C 0.124 175.020 174.900 -0.007 0.000 0.984 128 G CA 0.208 45.307 45.100 -0.001 0.000 0.633 128 G HN 0.752 nan 8.290 nan 0.000 0.525 129 T N 0.006 114.541 114.554 -0.031 0.000 2.908 129 T HA 0.802 5.153 4.350 0.002 0.000 0.290 129 T C -0.245 174.392 174.700 -0.105 0.000 1.034 129 T CA 0.233 62.304 62.100 -0.049 0.000 1.010 129 T CB 2.239 71.079 68.868 -0.046 0.000 1.068 129 T HN 1.536 nan 8.240 nan 0.000 0.481 130 A N 1.650 124.384 122.820 -0.142 0.000 2.357 130 A HA 0.699 5.020 4.320 0.002 0.000 0.295 130 A C -0.314 177.121 177.584 -0.247 0.000 1.121 130 A CA -0.785 51.074 52.037 -0.297 0.000 0.742 130 A CB 0.965 19.644 19.000 -0.534 0.000 1.181 130 A HN 0.663 nan 8.150 nan 0.000 0.454 131 S N 1.519 117.083 115.700 -0.226 0.000 2.498 131 S HA 0.494 4.965 4.470 0.002 0.000 0.324 131 S C -0.219 174.294 174.600 -0.145 0.000 1.071 131 S CA -0.524 57.579 58.200 -0.161 0.000 1.113 131 S CB 1.196 64.335 63.200 -0.101 0.000 0.976 131 S HN 0.589 nan 8.310 nan 0.000 0.462 132 V N 3.985 123.810 119.914 -0.149 0.000 2.383 132 V HA 0.409 4.530 4.120 0.002 0.000 0.275 132 V C -0.019 176.171 176.094 0.159 0.000 1.036 132 V CA -0.652 61.650 62.300 0.004 0.000 0.889 132 V CB 1.186 32.994 31.823 -0.024 0.000 0.985 132 V HN 0.644 nan 8.190 nan 0.000 0.459 133 V N 4.245 124.386 119.914 0.378 0.000 2.459 133 V HA 0.405 4.526 4.120 0.002 0.000 0.295 133 V C -0.115 176.379 176.094 0.667 0.000 1.029 133 V CA -0.428 62.170 62.300 0.497 0.000 0.874 133 V CB 1.779 33.796 31.823 0.323 0.000 0.985 133 V HN 1.019 nan 8.190 nan 0.000 0.438 134 c N 6.691 125.654 118.600 0.605 0.000 2.379 134 c HA 0.791 5.362 4.570 0.002 0.000 0.323 134 c C -0.592 173.681 174.090 0.306 0.000 1.262 134 c CA -0.626 55.904 56.329 0.335 0.000 1.581 134 c CB 0.620 43.108 42.510 -0.038 0.000 2.221 134 c HN 0.832 nan 8.230 nan 0.000 0.497 135 L N 6.578 127.993 121.223 0.320 0.000 2.325 135 L HA 0.712 5.053 4.340 0.002 0.000 0.281 135 L C -1.200 175.840 176.870 0.283 0.000 1.004 135 L CA -0.128 54.925 54.840 0.355 0.000 0.823 135 L CB 1.343 43.714 42.059 0.520 0.000 1.236 135 L HN 0.579 nan 8.230 nan 0.000 0.415 136 L N 5.836 127.198 121.223 0.232 0.000 2.321 136 L HA 0.433 4.774 4.340 0.002 0.000 0.272 136 L C 0.443 177.524 176.870 0.351 0.000 1.050 136 L CA 0.243 55.180 54.840 0.162 0.000 0.893 136 L CB 0.295 42.353 42.059 -0.001 0.000 1.272 136 L HN 0.665 nan 8.230 nan 0.000 0.435 137 N N 1.989 120.894 118.700 0.342 0.000 2.444 137 N HA 0.039 4.780 4.740 0.002 0.000 0.255 137 N C -0.155 175.551 175.510 0.327 0.000 1.255 137 N CA -0.617 52.642 53.050 0.348 0.000 0.933 137 N CB 0.581 39.314 38.487 0.410 0.000 1.143 137 N HN 0.526 nan 8.380 nan 0.000 0.453 138 N N 2.109 120.932 118.700 0.205 0.000 2.998 138 N HA -0.229 4.513 4.740 0.002 0.000 0.310 138 N C -0.809 174.803 175.510 0.170 0.000 1.111 138 N CA 1.046 54.160 53.050 0.105 0.000 0.815 138 N CB -1.168 37.357 38.487 0.064 0.000 0.986 138 N HN 0.335 nan 8.380 nan 0.000 0.616 139 F N -0.420 119.589 119.950 0.099 0.000 2.639 139 F HA 0.829 5.357 4.527 0.002 0.000 0.339 139 F C -0.714 175.265 175.800 0.298 0.000 1.071 139 F CA -1.541 56.509 58.000 0.084 0.000 0.994 139 F CB 1.377 40.289 39.000 -0.147 0.000 1.341 139 F HN 0.124 nan 8.300 nan 0.000 0.498 140 Y N 1.424 122.011 120.300 0.479 0.000 2.424 140 Y HA 0.449 5.000 4.550 0.002 0.000 0.323 140 Y C -3.038 173.171 175.900 0.516 0.000 1.174 140 Y CA -2.133 56.236 58.100 0.448 0.000 1.060 140 Y CB 2.261 40.859 38.460 0.229 0.000 1.314 140 Y HN 0.526 nan 8.280 nan 0.000 0.439 141 P HA 0.218 nan 4.420 nan 0.000 0.276 141 P C 0.280 177.539 177.300 -0.069 0.000 1.261 141 P CA -0.247 62.395 63.100 -0.763 0.000 0.800 141 P CB 1.320 32.631 31.700 -0.649 0.000 1.066 142 R N 0.198 120.502 120.500 -0.326 0.000 2.174 142 R HA -0.160 4.181 4.340 0.002 0.000 0.253 142 R C 0.278 176.607 176.300 0.048 0.000 1.165 142 R CA 1.347 57.214 56.100 -0.389 0.000 0.984 142 R CB -0.157 29.616 30.300 -0.879 0.000 0.873 142 R HN 0.582 nan 8.270 nan 0.000 0.456 143 E N 0.057 120.243 120.200 -0.024 0.000 2.265 143 E HA 0.247 4.598 4.350 0.002 0.000 0.272 143 E C -0.853 175.748 176.600 0.001 0.000 1.067 143 E CA -0.071 56.311 56.400 -0.031 0.000 0.900 143 E CB 1.198 30.838 29.700 -0.101 0.000 1.017 143 E HN 0.298 nan 8.360 nan 0.000 0.431 144 A N 4.024 126.834 122.820 -0.016 0.000 2.587 144 A HA 0.596 4.917 4.320 0.002 0.000 0.293 144 A C -1.213 176.325 177.584 -0.076 0.000 1.087 144 A CA -0.814 51.168 52.037 -0.092 0.000 0.692 144 A CB 1.901 20.694 19.000 -0.346 0.000 1.291 144 A HN 0.464 nan 8.150 nan 0.000 0.407 145 K N 1.526 121.870 120.400 -0.094 0.000 2.541 145 K HA 0.614 4.935 4.320 0.002 0.000 0.250 145 K C -1.883 174.656 176.600 -0.102 0.000 0.950 145 K CA -0.380 55.864 56.287 -0.071 0.000 0.805 145 K CB 1.937 34.403 32.500 -0.057 0.000 1.166 145 K HN 0.498 nan 8.250 nan 0.000 0.430 146 V N 3.953 123.810 119.914 -0.094 0.000 2.435 146 V HA 0.337 4.458 4.120 0.002 0.000 0.290 146 V C -0.439 175.568 176.094 -0.145 0.000 1.030 146 V CA -0.681 61.517 62.300 -0.170 0.000 0.881 146 V CB 1.463 33.172 31.823 -0.190 0.000 0.983 146 V HN 0.795 nan 8.190 nan 0.000 0.445 147 Q N 3.286 122.962 119.800 -0.207 0.000 2.330 147 Q HA 0.414 4.755 4.340 0.002 0.000 0.269 147 Q C -1.905 174.002 176.000 -0.155 0.000 1.022 147 Q CA -0.559 55.181 55.803 -0.105 0.000 0.796 147 Q CB 1.685 30.384 28.738 -0.066 0.000 1.271 147 Q HN 0.743 nan 8.270 nan 0.000 0.450 148 W N 3.734 125.038 121.300 0.006 0.000 2.433 148 W HA 0.475 5.136 4.660 0.002 0.000 0.315 148 W C -0.470 176.034 176.519 -0.026 0.000 1.087 148 W CA -0.483 56.869 57.345 0.011 0.000 1.205 148 W CB 1.505 30.990 29.460 0.041 0.000 1.288 148 W HN 0.397 nan 8.180 nan 0.000 0.504 149 K N 2.167 122.707 120.400 0.233 0.000 2.464 149 K HA 0.653 4.974 4.320 0.002 0.000 0.253 149 K C -1.405 175.167 176.600 -0.047 0.000 0.933 149 K CA -1.075 55.245 56.287 0.056 0.000 0.801 149 K CB 2.609 35.103 32.500 -0.010 0.000 1.271 149 K HN 0.097 nan 8.250 nan 0.000 0.430 150 V N 3.049 122.844 119.914 -0.198 0.000 2.305 150 V HA 0.169 4.290 4.120 0.002 0.000 0.275 150 V C -0.671 175.177 176.094 -0.410 0.000 1.020 150 V CA -0.610 61.402 62.300 -0.481 0.000 0.811 150 V CB 0.828 32.297 31.823 -0.590 0.000 1.031 150 V HN 0.891 nan 8.190 nan 0.000 0.439 151 D N 4.294 124.498 120.400 -0.326 0.000 2.716 151 D HA -0.181 4.460 4.640 0.002 0.000 0.239 151 D C 0.947 177.170 176.300 -0.128 0.000 1.125 151 D CA 0.949 54.839 54.000 -0.185 0.000 0.681 151 D CB -0.830 39.906 40.800 -0.108 0.000 1.070 151 D HN 0.833 nan 8.370 nan 0.000 0.432 152 N N -2.649 115.980 118.700 -0.119 0.000 2.863 152 N HA -0.244 4.497 4.740 0.002 0.000 0.245 152 N C 0.054 175.521 175.510 -0.072 0.000 1.001 152 N CA 1.411 54.413 53.050 -0.080 0.000 0.901 152 N CB -0.925 37.526 38.487 -0.059 0.000 1.124 152 N HN 0.577 nan 8.380 nan 0.000 0.582 153 A N 0.825 123.584 122.820 -0.101 0.000 2.252 153 A HA 0.546 4.867 4.320 0.002 0.000 0.309 153 A C 0.375 177.921 177.584 -0.063 0.000 1.285 153 A CA -0.418 51.567 52.037 -0.087 0.000 0.900 153 A CB 0.634 19.558 19.000 -0.127 0.000 1.157 153 A HN 0.233 nan 8.150 nan 0.000 0.536 154 L N 2.686 123.892 121.223 -0.029 0.000 2.534 154 L HA 0.079 4.420 4.340 0.002 0.000 0.271 154 L C 0.120 177.000 176.870 0.015 0.000 1.178 154 L CA 0.682 55.525 54.840 0.005 0.000 0.907 154 L CB 0.421 42.485 42.059 0.008 0.000 1.164 154 L HN 0.613 nan 8.230 nan 0.000 0.482 155 Q N 3.431 123.266 119.800 0.059 0.000 2.294 155 Q HA 0.339 4.681 4.340 0.002 0.000 0.257 155 Q C -0.514 175.532 176.000 0.078 0.000 0.955 155 Q CA -0.024 55.812 55.803 0.056 0.000 0.936 155 Q CB 1.597 30.378 28.738 0.073 0.000 1.188 155 Q HN 0.578 nan 8.270 nan 0.000 0.420 156 S N 0.473 116.199 115.700 0.043 0.000 2.614 156 S HA 0.597 5.069 4.470 0.002 0.000 0.288 156 S C 0.523 175.142 174.600 0.031 0.000 1.137 156 S CA 0.375 58.602 58.200 0.046 0.000 0.992 156 S CB 0.869 64.090 63.200 0.035 0.000 1.026 156 S HN 0.861 nan 8.310 nan 0.000 0.486 157 G N 4.215 113.038 108.800 0.038 0.000 2.176 157 G HA2 -0.255 3.706 3.960 0.002 0.000 0.253 157 G HA3 -0.255 3.706 3.960 0.002 0.000 0.253 157 G C 0.204 175.113 174.900 0.015 0.000 0.979 157 G CA 0.513 45.629 45.100 0.026 0.000 0.641 157 G HN 1.072 nan 8.290 nan 0.000 0.530 158 N N 0.198 118.900 118.700 0.004 0.000 2.234 158 N HA 0.377 5.118 4.740 0.002 0.000 0.227 158 N C 0.301 175.775 175.510 -0.060 0.000 1.151 158 N CA 0.646 53.679 53.050 -0.027 0.000 0.865 158 N CB 0.455 38.917 38.487 -0.041 0.000 1.066 158 N HN 0.950 nan 8.380 nan 0.000 0.515 159 S N -0.845 114.849 115.700 -0.010 0.000 2.542 159 S HA 0.566 5.037 4.470 0.002 0.000 0.293 159 S C -0.982 173.663 174.600 0.075 0.000 1.089 159 S CA -0.692 57.514 58.200 0.010 0.000 0.961 159 S CB 2.390 65.648 63.200 0.095 0.000 1.062 159 S HN 0.135 nan 8.310 nan 0.000 0.483 160 Q N 0.926 120.781 119.800 0.092 0.000 2.356 160 Q HA 0.495 4.836 4.340 0.002 0.000 0.270 160 Q C -1.088 174.993 176.000 0.136 0.000 1.058 160 Q CA -0.623 55.238 55.803 0.096 0.000 0.802 160 Q CB 2.557 31.331 28.738 0.061 0.000 1.303 160 Q HN 0.767 nan 8.270 nan 0.000 0.444 161 E N 0.447 120.721 120.200 0.124 0.000 2.249 161 E HA 0.662 5.014 4.350 0.002 0.000 0.263 161 E C -1.227 175.439 176.600 0.111 0.000 0.950 161 E CA -0.594 55.886 56.400 0.134 0.000 0.827 161 E CB 2.278 32.054 29.700 0.128 0.000 1.220 161 E HN 0.326 nan 8.360 nan 0.000 0.411 162 S N 0.560 116.333 115.700 0.122 0.000 2.535 162 S HA 0.456 4.927 4.470 0.002 0.000 0.272 162 S C -1.727 172.951 174.600 0.130 0.000 1.149 162 S CA -0.643 57.622 58.200 0.108 0.000 0.888 162 S CB 1.266 64.523 63.200 0.095 0.000 1.110 162 S HN 0.207 nan 8.310 nan 0.000 0.463 163 V N 3.696 123.683 119.914 0.121 0.000 2.656 163 V HA 0.597 4.718 4.120 0.002 0.000 0.307 163 V C 0.624 176.794 176.094 0.127 0.000 1.051 163 V CA -0.762 61.624 62.300 0.143 0.000 0.893 163 V CB 1.814 33.719 31.823 0.137 0.000 0.999 163 V HN 1.022 nan 8.190 nan 0.000 0.426 164 T N 0.974 115.603 114.554 0.125 0.000 2.788 164 T HA 0.407 4.758 4.350 0.002 0.000 0.287 164 T C -0.078 174.696 174.700 0.124 0.000 1.007 164 T CA -0.644 61.509 62.100 0.088 0.000 1.005 164 T CB 0.970 69.862 68.868 0.039 0.000 1.012 164 T HN 0.663 nan 8.240 nan 0.000 0.530 165 E N 0.458 120.695 120.200 0.061 0.000 2.277 165 E HA 0.105 4.456 4.350 0.002 0.000 0.274 165 E C 0.001 176.532 176.600 -0.114 0.000 1.022 165 E CA -0.516 55.918 56.400 0.057 0.000 0.853 165 E CB 0.973 30.696 29.700 0.039 0.000 1.086 165 E HN 0.634 nan 8.360 nan 0.000 0.397 166 Q N 2.166 121.797 119.800 -0.282 0.000 2.478 166 Q HA -0.153 4.189 4.340 0.002 0.000 0.323 166 Q C -0.725 175.057 176.000 -0.363 0.000 1.087 166 Q CA 0.348 55.749 55.803 -0.670 0.000 1.056 166 Q CB 0.219 28.609 28.738 -0.581 0.000 1.018 166 Q HN 0.323 nan 8.270 nan 0.000 0.387 167 D N 1.849 122.036 120.400 -0.356 0.000 2.458 167 D HA -0.022 4.619 4.640 0.002 0.000 0.243 167 D C 0.508 176.697 176.300 -0.184 0.000 1.146 167 D CA 0.408 54.280 54.000 -0.213 0.000 0.877 167 D CB 0.898 41.591 40.800 -0.178 0.000 1.176 167 D HN 0.545 nan 8.370 nan 0.000 0.461 168 S N 2.816 118.441 115.700 -0.126 0.000 2.383 168 S HA -0.182 4.289 4.470 0.002 0.000 0.229 168 S C 1.432 175.972 174.600 -0.099 0.000 1.030 168 S CA 1.168 59.308 58.200 -0.100 0.000 1.002 168 S CB 0.020 63.182 63.200 -0.063 0.000 0.829 168 S HN 0.516 nan 8.310 nan 0.000 0.467 169 K N 0.171 120.514 120.400 -0.095 0.000 2.286 169 K HA 0.157 4.478 4.320 0.002 0.000 0.203 169 K C 1.490 178.030 176.600 -0.100 0.000 1.078 169 K CA 0.712 56.949 56.287 -0.083 0.000 0.957 169 K CB -0.040 32.425 32.500 -0.059 0.000 1.018 169 K HN 0.099 nan 8.250 nan 0.000 0.484 170 D N 0.541 120.875 120.400 -0.110 0.000 2.123 170 D HA -0.003 4.638 4.640 0.002 0.000 0.200 170 D C -0.063 176.135 176.300 -0.169 0.000 0.976 170 D CA 0.945 54.876 54.000 -0.114 0.000 0.831 170 D CB 0.261 41.003 40.800 -0.097 0.000 0.974 170 D HN -0.075 nan 8.370 nan 0.000 0.469 171 S N -1.025 114.539 115.700 -0.227 0.000 3.695 171 S HA -0.142 4.329 4.470 0.002 0.000 0.310 171 S C 0.157 174.562 174.600 -0.325 0.000 1.166 171 S CA 0.681 58.689 58.200 -0.320 0.000 0.882 171 S CB -2.158 60.828 63.200 -0.356 0.000 0.949 171 S HN 0.529 nan 8.310 nan 0.000 0.540 172 T N -1.400 112.973 114.554 -0.301 0.000 2.940 172 T HA 0.826 5.177 4.350 0.002 0.000 0.288 172 T C -0.618 173.769 174.700 -0.521 0.000 1.045 172 T CA -0.731 61.224 62.100 -0.243 0.000 1.018 172 T CB 1.434 70.240 68.868 -0.103 0.000 1.151 172 T HN 0.156 nan 8.240 nan 0.000 0.529 173 Y N -0.657 119.383 120.300 -0.433 0.000 2.524 173 Y HA 0.683 5.234 4.550 0.002 0.000 0.344 173 Y C 0.235 175.646 175.900 -0.815 0.000 1.012 173 Y CA -0.895 56.831 58.100 -0.625 0.000 1.068 173 Y CB 2.744 40.712 38.460 -0.820 0.000 1.249 173 Y HN 0.762 nan 8.280 nan 0.000 0.468 174 S N 2.286 117.877 115.700 -0.182 0.000 2.547 174 S HA 0.652 5.124 4.470 0.002 0.000 0.281 174 S C -1.666 173.086 174.600 0.254 0.000 1.118 174 S CA -0.720 57.535 58.200 0.092 0.000 0.947 174 S CB 1.663 64.926 63.200 0.105 0.000 1.053 174 S HN 0.585 nan 8.310 nan 0.000 0.482 175 L N 2.836 124.322 121.223 0.438 0.000 2.381 175 L HA 0.815 5.156 4.340 0.002 0.000 0.268 175 L C -0.706 176.314 176.870 0.250 0.000 0.997 175 L CA -0.287 54.750 54.840 0.329 0.000 0.818 175 L CB 1.887 44.168 42.059 0.370 0.000 1.310 175 L HN 0.762 nan 8.230 nan 0.000 0.416 176 S N 2.125 117.950 115.700 0.207 0.000 2.519 176 S HA 0.624 5.095 4.470 0.002 0.000 0.309 176 S C -0.725 174.007 174.600 0.220 0.000 1.100 176 S CA -0.591 57.736 58.200 0.212 0.000 1.059 176 S CB 1.720 65.027 63.200 0.178 0.000 1.008 176 S HN 0.607 nan 8.310 nan 0.000 0.478 177 S N 2.158 118.028 115.700 0.284 0.000 2.473 177 S HA 0.688 5.159 4.470 0.002 0.000 0.307 177 S C -0.797 174.106 174.600 0.505 0.000 1.094 177 S CA -0.451 57.977 58.200 0.380 0.000 1.070 177 S CB 0.987 64.431 63.200 0.407 0.000 1.019 177 S HN 0.806 nan 8.310 nan 0.000 0.480 178 T N 5.394 120.147 114.554 0.332 0.000 2.842 178 T HA 0.343 4.694 4.350 0.002 0.000 0.308 178 T C -0.648 173.992 174.700 -0.099 0.000 1.041 178 T CA -0.424 61.768 62.100 0.153 0.000 0.964 178 T CB 0.714 69.629 68.868 0.079 0.000 0.972 178 T HN 0.517 nan 8.240 nan 0.000 0.460 179 L N 4.309 125.222 121.223 -0.516 0.000 2.313 179 L HA 0.491 4.833 4.340 0.002 0.000 0.282 179 L C -0.147 176.496 176.870 -0.378 0.000 1.092 179 L CA 0.454 54.823 54.840 -0.785 0.000 0.831 179 L CB 0.486 41.578 42.059 -1.611 0.000 1.159 179 L HN 0.534 nan 8.230 nan 0.000 0.442 180 T N 6.857 121.275 114.554 -0.226 0.000 2.770 180 T HA 0.626 4.977 4.350 0.002 0.000 0.283 180 T C -0.166 174.487 174.700 -0.078 0.000 0.988 180 T CA -0.337 61.685 62.100 -0.130 0.000 0.957 180 T CB 0.685 69.503 68.868 -0.084 0.000 0.930 180 T HN 0.469 nan 8.240 nan 0.000 0.443 181 L N 1.759 122.956 121.223 -0.043 0.000 2.257 181 L HA 0.687 5.028 4.340 0.002 0.000 0.257 181 L C 0.455 177.347 176.870 0.037 0.000 1.033 181 L CA -1.250 53.611 54.840 0.035 0.000 0.835 181 L CB 2.088 44.236 42.059 0.149 0.000 1.398 181 L HN 0.646 nan 8.230 nan 0.000 0.429 182 S N -1.013 114.733 115.700 0.076 0.000 2.585 182 S HA 0.224 4.695 4.470 0.002 0.000 0.277 182 S C 0.664 175.335 174.600 0.118 0.000 1.241 182 S CA -0.684 57.556 58.200 0.067 0.000 1.041 182 S CB 1.808 65.044 63.200 0.061 0.000 0.987 182 S HN 0.720 nan 8.310 nan 0.000 0.512 183 K N 1.567 122.020 120.400 0.088 0.000 2.059 183 K HA -0.229 4.092 4.320 0.002 0.000 0.212 183 K C 2.161 178.860 176.600 0.165 0.000 1.050 183 K CA 1.688 58.052 56.287 0.128 0.000 0.927 183 K CB -0.947 31.595 32.500 0.071 0.000 0.714 183 K HN 0.814 nan 8.250 nan 0.000 0.447 184 A N 1.524 124.409 122.820 0.107 0.000 1.883 184 A HA -0.220 4.102 4.320 0.002 0.000 0.217 184 A C 1.813 179.456 177.584 0.100 0.000 1.186 184 A CA 2.168 54.255 52.037 0.084 0.000 0.624 184 A CB -0.615 18.419 19.000 0.056 0.000 0.822 184 A HN 0.449 nan 8.150 nan 0.000 0.444 185 D N -2.263 118.221 120.400 0.140 0.000 2.194 185 D HA -0.078 4.563 4.640 0.002 0.000 0.204 185 D C 1.663 178.139 176.300 0.293 0.000 0.964 185 D CA 1.122 55.236 54.000 0.189 0.000 0.846 185 D CB -0.336 40.579 40.800 0.191 0.000 0.962 185 D HN 0.566 nan 8.370 nan 0.000 0.490 186 Y N 2.115 122.523 120.300 0.181 0.000 2.128 186 Y HA -0.157 4.394 4.550 0.002 0.000 0.284 186 Y C 1.689 177.737 175.900 0.247 0.000 1.154 186 Y CA 1.601 59.838 58.100 0.229 0.000 1.149 186 Y CB -0.090 38.414 38.460 0.074 0.000 0.976 186 Y HN -0.056 nan 8.280 nan 0.000 0.505 187 E N -0.264 119.968 120.200 0.055 0.000 2.511 187 E HA -0.081 4.270 4.350 0.002 0.000 0.196 187 E C 1.483 178.037 176.600 -0.077 0.000 1.066 187 E CA 0.248 56.624 56.400 -0.040 0.000 0.871 187 E CB 0.011 29.742 29.700 0.051 0.000 0.863 187 E HN 0.498 nan 8.360 nan 0.000 0.520 188 K N -0.227 120.103 120.400 -0.117 0.000 2.393 188 K HA 0.081 4.402 4.320 0.002 0.000 0.193 188 K C -0.060 176.171 176.600 -0.614 0.000 1.026 188 K CA 0.340 56.425 56.287 -0.338 0.000 1.064 188 K CB 0.368 32.620 32.500 -0.414 0.000 0.833 188 K HN 0.147 nan 8.250 nan 0.000 0.521 189 H N -1.265 117.771 119.070 -0.056 0.000 2.834 189 H HA 0.286 4.843 4.556 0.002 0.000 0.369 189 H C 0.262 175.537 175.328 -0.088 0.000 1.174 189 H CA -0.798 55.183 56.048 -0.112 0.000 1.165 189 H CB 2.025 31.656 29.762 -0.219 0.000 1.820 189 H HN -0.243 nan 8.280 nan 0.000 0.558 190 K N 0.350 120.747 120.400 -0.005 0.000 2.267 190 K HA 0.209 4.530 4.320 0.002 0.000 0.213 190 K C -0.240 176.331 176.600 -0.049 0.000 1.060 190 K CA 0.267 56.555 56.287 0.002 0.000 0.935 190 K CB 0.665 33.161 32.500 -0.006 0.000 1.096 190 K HN 0.140 nan 8.250 nan 0.000 0.468 191 V N 2.980 122.783 119.914 -0.184 0.000 2.408 191 V HA 0.132 4.254 4.120 0.002 0.000 0.267 191 V C -0.920 174.885 176.094 -0.483 0.000 1.047 191 V CA -0.275 61.883 62.300 -0.237 0.000 0.937 191 V CB -0.186 31.545 31.823 -0.155 0.000 0.999 191 V HN 0.135 nan 8.190 nan 0.000 0.472 192 Y N 3.800 123.828 120.300 -0.453 0.000 2.328 192 Y HA 0.503 5.054 4.550 0.001 0.000 0.337 192 Y C 0.544 176.321 175.900 -0.204 0.000 0.966 192 Y CA -0.679 57.209 58.100 -0.353 0.000 1.136 192 Y CB 1.519 39.604 38.460 -0.626 0.000 1.170 192 Y HN 0.744 nan 8.280 nan 0.000 0.470 193 E N 1.751 122.002 120.200 0.084 0.000 2.256 193 E HA 0.577 4.928 4.350 0.002 0.000 0.267 193 E C -1.504 175.081 176.600 -0.026 0.000 0.892 193 E CA -1.064 55.359 56.400 0.038 0.000 0.775 193 E CB 2.114 31.790 29.700 -0.039 0.000 1.207 193 E HN 0.562 nan 8.360 nan 0.000 0.420 194 c N 3.172 121.642 118.600 -0.216 0.000 2.294 194 c HA 0.337 4.908 4.570 0.002 0.000 0.319 194 c C -0.289 173.598 174.090 -0.339 0.000 1.164 194 c CA -0.371 55.626 56.329 -0.554 0.000 1.497 194 c CB -0.457 41.668 42.510 -0.642 0.000 2.061 194 c HN 0.888 nan 8.230 nan 0.000 0.438 195 E N 4.284 124.307 120.200 -0.295 0.000 2.130 195 E HA 0.456 4.807 4.350 0.002 0.000 0.284 195 E C -0.968 175.508 176.600 -0.206 0.000 1.018 195 E CA -0.176 56.106 56.400 -0.197 0.000 0.817 195 E CB 1.053 30.672 29.700 -0.134 0.000 1.078 195 E HN 0.646 nan 8.360 nan 0.000 0.396 196 V N 4.752 124.555 119.914 -0.184 0.000 2.370 196 V HA 0.262 4.383 4.120 0.002 0.000 0.283 196 V C -0.090 175.926 176.094 -0.130 0.000 1.023 196 V CA -0.551 61.642 62.300 -0.178 0.000 0.857 196 V CB 1.680 33.381 31.823 -0.204 0.000 0.985 196 V HN 0.688 nan 8.190 nan 0.000 0.443 197 T N 5.013 119.501 114.554 -0.110 0.000 2.797 197 T HA 0.615 4.966 4.350 0.002 0.000 0.279 197 T C -0.638 174.041 174.700 -0.035 0.000 0.991 197 T CA -0.361 61.696 62.100 -0.071 0.000 0.979 197 T CB 1.051 69.877 68.868 -0.070 0.000 0.943 197 T HN 0.798 nan 8.240 nan 0.000 0.444 198 H N 1.040 120.021 119.070 -0.147 0.000 2.967 198 H HA 0.213 4.770 4.556 0.002 0.000 0.318 198 H C 0.234 175.504 175.328 -0.096 0.000 1.375 198 H CA -0.482 55.473 56.048 -0.156 0.000 1.132 198 H CB 2.032 31.660 29.762 -0.225 0.000 1.848 198 H HN 0.665 nan 8.280 nan 0.000 0.524 199 Q N 1.156 120.639 119.800 -0.528 0.000 2.172 199 Q HA 0.008 4.350 4.340 0.002 0.000 0.200 199 Q C 1.390 177.377 176.000 -0.022 0.000 0.964 199 Q CA 1.527 57.168 55.803 -0.269 0.000 0.855 199 Q CB -0.197 28.320 28.738 -0.368 0.000 0.918 199 Q HN 0.784 nan 8.270 nan 0.000 0.444 200 G N 0.560 109.503 108.800 0.239 0.000 2.679 200 G HA2 0.069 4.030 3.960 0.002 0.000 0.212 200 G HA3 0.069 4.030 3.960 0.002 0.000 0.212 200 G C 0.310 175.289 174.900 0.132 0.000 1.137 200 G CA -0.029 45.213 45.100 0.235 0.000 0.787 200 G HN 0.188 nan 8.290 nan 0.000 0.534 201 L N 1.325 122.616 121.223 0.113 0.000 2.305 201 L HA 0.227 4.568 4.340 0.002 0.000 0.284 201 L C 1.678 178.554 176.870 0.010 0.000 1.013 201 L CA -0.528 54.333 54.840 0.035 0.000 0.819 201 L CB 1.992 44.058 42.059 0.011 0.000 1.227 201 L HN 0.168 nan 8.230 nan 0.000 0.417 202 S N 0.762 116.462 115.700 -0.000 0.000 2.399 202 S HA -0.023 4.448 4.470 0.002 0.000 0.231 202 S C 0.720 175.309 174.600 -0.018 0.000 1.022 202 S CA 0.395 58.590 58.200 -0.009 0.000 0.983 202 S CB 0.008 63.203 63.200 -0.008 0.000 0.803 202 S HN 0.578 nan 8.310 nan 0.000 0.480 203 S N 1.546 117.232 115.700 -0.023 0.000 2.541 203 S HA 0.558 5.029 4.470 0.002 0.000 0.271 203 S C -3.133 171.442 174.600 -0.041 0.000 1.133 203 S CA -1.276 56.906 58.200 -0.031 0.000 0.876 203 S CB 1.670 64.853 63.200 -0.030 0.000 1.105 203 S HN 0.042 nan 8.310 nan 0.000 0.470 204 P HA 0.088 nan 4.420 nan 0.000 0.256 204 P C -0.806 176.451 177.300 -0.072 0.000 1.189 204 P CA 0.056 63.118 63.100 -0.063 0.000 0.808 204 P CB 0.025 31.687 31.700 -0.063 0.000 0.793 205 V N 4.780 124.643 119.914 -0.086 0.000 2.637 205 V HA 0.137 4.258 4.120 0.002 0.000 0.296 205 V C 0.703 176.729 176.094 -0.112 0.000 1.046 205 V CA 0.640 62.882 62.300 -0.097 0.000 1.066 205 V CB 0.901 32.655 31.823 -0.114 0.000 0.968 205 V HN 0.485 nan 8.190 nan 0.000 0.483 206 T N 5.809 120.304 114.554 -0.100 0.000 2.840 206 T HA 0.412 4.763 4.350 0.002 0.000 0.287 206 T C -0.509 174.139 174.700 -0.088 0.000 0.991 206 T CA -0.837 61.202 62.100 -0.101 0.000 0.964 206 T CB 1.078 69.898 68.868 -0.080 0.000 0.954 206 T HN 0.451 nan 8.240 nan 0.000 0.438 207 K N 2.821 123.163 120.400 -0.096 0.000 2.274 207 K HA 0.696 5.018 4.320 0.002 0.000 0.262 207 K C -0.190 176.416 176.600 0.009 0.000 0.961 207 K CA -0.545 55.710 56.287 -0.054 0.000 0.833 207 K CB 1.925 34.374 32.500 -0.084 0.000 1.102 207 K HN 0.818 nan 8.250 nan 0.000 0.436 208 S N 1.677 117.413 115.700 0.060 0.000 2.732 208 S HA 0.853 5.324 4.470 0.002 0.000 0.293 208 S C -0.758 173.980 174.600 0.230 0.000 1.159 208 S CA -0.914 57.341 58.200 0.091 0.000 0.847 208 S CB 1.316 64.516 63.200 -0.000 0.000 1.169 208 S HN 0.513 nan 8.310 nan 0.000 0.501 209 F N -1.335 118.701 119.950 0.142 0.000 2.678 209 F HA 0.736 5.264 4.527 0.001 0.000 0.308 209 F C -1.634 174.269 175.800 0.172 0.000 1.118 209 F CA -1.031 57.051 58.000 0.138 0.000 0.959 209 F CB 0.908 39.993 39.000 0.141 0.000 1.305 209 F HN 0.544 nan 8.300 nan 0.000 0.443 210 N N 1.633 120.512 118.700 0.298 0.000 2.424 210 N HA 0.370 5.111 4.740 0.002 0.000 0.271 210 N C 0.448 176.158 175.510 0.333 0.000 0.985 210 N CA -0.791 52.378 53.050 0.198 0.000 0.921 210 N CB 1.725 40.284 38.487 0.119 0.000 1.149 210 N HN 0.624 nan 8.380 nan 0.000 0.492 211 R N 1.906 122.591 120.500 0.309 0.000 2.280 211 R HA 0.030 4.371 4.340 0.002 0.000 0.207 211 R C 0.735 177.127 176.300 0.152 0.000 1.043 211 R CA 0.543 56.812 56.100 0.282 0.000 1.006 211 R CB 0.017 30.409 30.300 0.154 0.000 0.885 211 R HN 0.667 nan 8.270 nan 0.000 0.467 212 G N -0.381 108.491 108.800 0.120 0.000 3.393 212 G HA2 0.067 4.028 3.960 0.002 0.000 0.255 212 G HA3 0.067 4.028 3.960 0.002 0.000 0.255 212 G C -0.266 174.676 174.900 0.070 0.000 1.097 212 G CA -0.227 44.918 45.100 0.074 0.000 0.780 212 G HN 0.160 nan 8.290 nan 0.000 0.540 213 E N 0.146 120.401 120.200 0.092 0.000 2.165 213 E HA 0.492 4.843 4.350 0.002 0.000 0.266 213 E C -0.992 175.656 176.600 0.079 0.000 0.889 213 E CA -0.495 55.951 56.400 0.076 0.000 0.756 213 E CB 1.756 31.504 29.700 0.080 0.000 1.131 213 E HN 0.152 nan 8.360 nan 0.000 0.411 214 C N 0.000 119.336 119.300 0.059 0.000 2.653 214 C HA 0.000 4.461 4.460 0.002 0.000 0.325 214 C CA 0.000 59.050 59.018 0.054 0.000 1.963 214 C CB 0.000 27.771 27.740 0.052 0.000 2.134 214 C HN 0.000 nan 8.230 nan 0.000 0.568