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 3h1r_1_A DATA FIRST_RESID 3 DATA SEQUENCE ELITENMHMK LYMEGTVNNH HFKCTSEGEG KPYEGTQTQR IKVVEGGPLP DATA SEQUENCE FAFDILATSF XXXSHTFINH TQGIPDFWKQ SFPEGFTWER VTTYEDGGVL DATA SEQUENCE TATQDTSLQD GCLIYNVKIR GVNFPSNGPV MQKKTLGWEA HTEMLYPADG DATA SEQUENCE GLEGRADLAL KLVGGGHLIC NFKTTYRSKK PAKNLKMPGV YYVDYRLERI DATA SEQUENCE KEADKETYVE QHEVAVARYC DLPSKL 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 3 E HA 0.000 nan 4.350 nan 0.000 0.291 3 E C 0.000 176.617 176.600 0.029 0.000 1.382 3 E CA 0.000 56.418 56.400 0.029 0.000 0.976 3 E CB 0.000 29.712 29.700 0.020 0.000 0.812 4 L N 0.516 121.757 121.223 0.030 0.000 2.642 4 L HA 0.429 4.765 4.340 -0.006 0.000 0.233 4 L C 0.232 177.077 176.870 -0.042 0.000 1.077 4 L CA -0.312 54.530 54.840 0.005 0.000 0.879 4 L CB 0.436 42.505 42.059 0.018 0.000 1.151 4 L HN 0.092 nan 8.230 nan 0.000 0.495 5 I N 1.498 122.054 120.570 -0.024 0.000 2.312 5 I HA 0.316 4.483 4.170 -0.006 0.000 0.290 5 I C 0.556 176.742 176.117 0.114 0.000 1.008 5 I CA -0.168 61.096 61.300 -0.060 0.000 1.226 5 I CB 0.700 38.632 38.000 -0.113 0.000 1.371 5 I HN 0.121 nan 8.210 nan 0.000 0.468 6 T N 1.449 116.058 114.554 0.092 0.000 2.922 6 T HA 0.345 4.692 4.350 -0.006 0.000 0.281 6 T C 0.863 175.704 174.700 0.236 0.000 1.005 6 T CA -0.652 61.530 62.100 0.136 0.000 0.982 6 T CB 1.761 70.670 68.868 0.069 0.000 1.158 6 T HN 0.652 nan 8.240 nan 0.000 0.566 7 E N 0.227 120.523 120.200 0.161 0.000 2.482 7 E HA -0.043 4.304 4.350 -0.006 0.000 0.196 7 E C -0.321 176.373 176.600 0.157 0.000 1.047 7 E CA 0.177 56.681 56.400 0.173 0.000 0.869 7 E CB 0.060 29.792 29.700 0.055 0.000 0.836 7 E HN 0.490 nan 8.360 nan 0.000 0.520 8 N N 0.764 119.541 118.700 0.128 0.000 2.519 8 N HA 0.270 5.006 4.740 -0.006 0.000 0.291 8 N C -1.025 174.553 175.510 0.113 0.000 1.107 8 N CA -0.287 52.831 53.050 0.112 0.000 0.904 8 N CB 1.772 40.306 38.487 0.079 0.000 1.500 8 N HN 0.034 nan 8.380 nan 0.000 0.510 9 M N 0.642 120.327 119.600 0.142 0.000 2.745 9 M HA 0.513 4.989 4.480 -0.006 0.000 0.290 9 M C -0.597 175.765 176.300 0.103 0.000 1.262 9 M CA -0.794 54.597 55.300 0.152 0.000 0.795 9 M CB 2.469 35.133 32.600 0.105 0.000 1.758 9 M HN 0.296 nan 8.290 nan 0.000 0.461 10 H N 0.102 119.248 119.070 0.126 0.000 2.812 10 H HA 0.862 5.415 4.556 -0.006 0.000 0.355 10 H C -1.358 174.003 175.328 0.056 0.000 1.207 10 H CA -0.535 55.560 56.048 0.079 0.000 1.217 10 H CB 2.249 32.031 29.762 0.034 0.000 1.874 10 H HN 0.569 nan 8.280 nan 0.000 0.581 11 M N 0.279 119.956 119.600 0.129 0.000 2.603 11 M HA 0.432 4.908 4.480 -0.006 0.000 0.275 11 M C -1.548 174.724 176.300 -0.045 0.000 1.226 11 M CA -0.755 54.506 55.300 -0.066 0.000 0.870 11 M CB 3.076 35.584 32.600 -0.153 0.000 1.716 11 M HN 0.162 nan 8.290 nan 0.000 0.482 12 K N 1.435 121.760 120.400 -0.124 0.000 2.513 12 K HA 0.785 5.101 4.320 -0.006 0.000 0.251 12 K C -2.024 174.591 176.600 0.024 0.000 0.939 12 K CA -0.643 55.642 56.287 -0.004 0.000 0.793 12 K CB 3.344 35.853 32.500 0.016 0.000 1.241 12 K HN 0.717 nan 8.250 nan 0.000 0.431 13 L N 2.583 123.903 121.223 0.161 0.000 2.333 13 L HA 0.606 4.943 4.340 -0.006 0.000 0.269 13 L C -1.668 175.392 176.870 0.317 0.000 1.010 13 L CA -0.793 54.210 54.840 0.272 0.000 0.818 13 L CB 1.390 43.699 42.059 0.417 0.000 1.306 13 L HN 0.702 nan 8.230 nan 0.000 0.430 14 Y N 4.822 125.200 120.300 0.130 0.000 2.457 14 Y HA 0.621 5.168 4.550 -0.004 0.000 0.343 14 Y C -1.114 174.790 175.900 0.007 0.000 0.994 14 Y CA -0.953 57.198 58.100 0.084 0.000 1.031 14 Y CB 1.815 40.305 38.460 0.050 0.000 1.246 14 Y HN 0.647 nan 8.280 nan 0.000 0.449 15 M N 5.751 124.854 119.600 -0.829 0.000 2.386 15 M HA 0.518 4.995 4.480 -0.006 0.000 0.293 15 M C -2.180 173.576 176.300 -0.907 0.000 1.120 15 M CA -0.388 54.506 55.300 -0.676 0.000 0.909 15 M CB 2.301 34.614 32.600 -0.479 0.000 1.661 15 M HN 0.874 nan 8.290 nan 0.000 0.452 16 E N 2.659 122.443 120.200 -0.692 0.000 2.266 16 E HA 0.843 5.189 4.350 -0.006 0.000 0.268 16 E C -1.153 175.041 176.600 -0.678 0.000 0.879 16 E CA -0.670 55.320 56.400 -0.683 0.000 0.762 16 E CB 2.559 32.045 29.700 -0.357 0.000 1.199 16 E HN 0.972 nan 8.360 nan 0.000 0.422 17 G N 0.895 109.090 108.800 -1.009 0.000 2.489 17 G HA2 0.439 4.396 3.960 -0.006 0.000 0.305 17 G HA3 0.439 4.396 3.960 -0.006 0.000 0.305 17 G C -1.357 173.293 174.900 -0.417 0.000 1.311 17 G CA -0.478 44.268 45.100 -0.590 0.000 0.813 17 G HN 0.380 nan 8.290 nan 0.000 0.480 18 T N 0.197 114.731 114.554 -0.034 0.000 3.031 18 T HA 0.511 4.858 4.350 -0.006 0.000 0.305 18 T C -0.913 173.859 174.700 0.121 0.000 0.985 18 T CA -0.232 61.944 62.100 0.126 0.000 1.008 18 T CB 1.529 70.444 68.868 0.079 0.000 1.005 18 T HN 0.580 nan 8.240 nan 0.000 0.444 19 V N 4.942 124.913 119.914 0.095 0.000 2.347 19 V HA 0.337 4.453 4.120 -0.006 0.000 0.280 19 V C 0.338 176.405 176.094 -0.044 0.000 1.021 19 V CA -0.947 61.262 62.300 -0.152 0.000 0.847 19 V CB 0.926 32.221 31.823 -0.880 0.000 0.990 19 V HN 0.987 nan 8.190 nan 0.000 0.444 20 N N 4.682 123.403 118.700 0.035 0.000 2.708 20 N HA -0.243 4.494 4.740 -0.006 0.000 0.251 20 N C 0.526 176.090 175.510 0.090 0.000 1.017 20 N CA 1.219 54.308 53.050 0.065 0.000 0.742 20 N CB -1.220 37.303 38.487 0.059 0.000 0.943 20 N HN 1.011 nan 8.380 nan 0.000 0.539 21 N N -2.407 116.353 118.700 0.100 0.000 2.725 21 N HA -0.299 4.438 4.740 -0.006 0.000 0.249 21 N C -0.715 174.918 175.510 0.204 0.000 1.103 21 N CA 0.677 53.803 53.050 0.126 0.000 0.707 21 N CB -1.553 36.992 38.487 0.096 0.000 1.043 21 N HN 0.679 nan 8.380 nan 0.000 0.553 22 H N 0.941 120.107 119.070 0.160 0.000 2.541 22 H HA 0.142 4.694 4.556 -0.007 0.000 0.316 22 H C -0.392 175.162 175.328 0.377 0.000 1.043 22 H CA -0.283 55.912 56.048 0.245 0.000 1.232 22 H CB 0.924 30.842 29.762 0.259 0.000 1.406 22 H HN 0.242 nan 8.280 nan 0.000 0.469 23 H N 6.920 125.903 119.070 -0.145 0.000 2.582 23 H HA 0.205 4.758 4.556 -0.005 0.000 0.345 23 H C -1.094 174.250 175.328 0.027 0.000 1.104 23 H CA -0.008 56.023 56.048 -0.028 0.000 1.390 23 H CB 0.432 30.142 29.762 -0.087 0.000 1.461 23 H HN 0.599 nan 8.280 nan 0.000 0.551 24 F N 1.249 120.802 119.950 -0.663 0.000 2.745 24 F HA 0.650 5.172 4.527 -0.008 0.000 0.316 24 F C -1.668 173.863 175.800 -0.447 0.000 1.155 24 F CA -1.180 56.632 58.000 -0.313 0.000 0.937 24 F CB 1.522 40.521 39.000 -0.001 0.000 1.361 24 F HN 0.298 nan 8.300 nan 0.000 0.472 25 K N 0.606 120.953 120.400 -0.087 0.000 2.509 25 K HA 0.767 5.083 4.320 -0.006 0.000 0.266 25 K C -1.870 174.785 176.600 0.091 0.000 0.987 25 K CA -0.712 55.462 56.287 -0.188 0.000 0.868 25 K CB 2.440 34.957 32.500 0.028 0.000 1.421 25 K HN 0.861 nan 8.250 nan 0.000 0.444 26 C N 0.065 119.366 119.300 0.001 0.000 3.291 26 C HA 0.753 5.209 4.460 -0.006 0.000 0.316 26 C C -0.626 174.497 174.990 0.221 0.000 1.391 26 C CA -0.318 58.844 59.018 0.241 0.000 1.394 26 C CB 2.163 30.196 27.740 0.488 0.000 1.744 26 C HN 0.998 nan 8.230 nan 0.000 0.461 27 T N -0.668 114.073 114.554 0.311 0.000 2.769 27 T HA 0.886 5.233 4.350 -0.006 0.000 0.306 27 T C -0.915 173.951 174.700 0.277 0.000 1.400 27 T CA -0.151 62.148 62.100 0.332 0.000 1.007 27 T CB 1.484 70.544 68.868 0.320 0.000 1.392 27 T HN 1.575 nan 8.240 nan 0.000 0.500 28 S N -0.254 115.605 115.700 0.265 0.000 2.615 28 S HA 0.769 5.236 4.470 -0.006 0.000 0.269 28 S C -1.572 173.118 174.600 0.151 0.000 1.161 28 S CA -1.033 57.267 58.200 0.168 0.000 0.817 28 S CB 2.023 65.295 63.200 0.120 0.000 1.131 28 S HN 0.995 nan 8.310 nan 0.000 0.467 29 E N -0.137 120.127 120.200 0.107 0.000 2.355 29 E HA 0.826 5.173 4.350 -0.006 0.000 0.261 29 E C -0.015 176.631 176.600 0.076 0.000 0.943 29 E CA -1.378 55.082 56.400 0.099 0.000 0.806 29 E CB 1.876 31.640 29.700 0.107 0.000 1.286 29 E HN 1.065 nan 8.360 nan 0.000 0.424 30 G N 0.046 108.888 108.800 0.070 0.000 2.488 30 G HA2 0.469 4.425 3.960 -0.006 0.000 0.301 30 G HA3 0.469 4.425 3.960 -0.006 0.000 0.301 30 G C -1.567 173.290 174.900 -0.073 0.000 1.339 30 G CA -0.612 44.485 45.100 -0.004 0.000 0.803 30 G HN 0.540 nan 8.290 nan 0.000 0.482 31 E N -1.194 118.904 120.200 -0.170 0.000 2.416 31 E HA 0.714 5.061 4.350 -0.006 0.000 0.280 31 E C -0.312 176.138 176.600 -0.249 0.000 1.055 31 E CA -0.192 56.060 56.400 -0.247 0.000 0.825 31 E CB 1.282 30.726 29.700 -0.427 0.000 1.312 31 E HN 2.039 nan 8.360 nan 0.000 0.452 32 G N 0.270 108.999 108.800 -0.118 0.000 2.427 32 G HA2 0.456 4.412 3.960 -0.006 0.000 0.306 32 G HA3 0.456 4.412 3.960 -0.006 0.000 0.306 32 G C -1.619 173.452 174.900 0.284 0.000 1.280 32 G CA -0.861 44.224 45.100 -0.024 0.000 0.837 32 G HN 0.336 nan 8.290 nan 0.000 0.482 33 K N 1.390 121.985 120.400 0.325 0.000 2.540 33 K HA 0.324 4.641 4.320 -0.006 0.000 0.218 33 K C -2.088 174.678 176.600 0.277 0.000 1.017 33 K CA -1.615 54.847 56.287 0.292 0.000 1.029 33 K CB 2.746 35.362 32.500 0.193 0.000 1.348 33 K HN 0.027 nan 8.250 nan 0.000 0.508 34 P HA -0.233 nan 4.420 nan 0.000 0.221 34 P C 0.114 177.204 177.300 -0.351 0.000 1.153 34 P CA 1.739 64.563 63.100 -0.459 0.000 0.858 34 P CB 0.024 31.157 31.700 -0.944 0.000 0.783 35 Y N -2.896 117.423 120.300 0.031 0.000 2.426 35 Y HA 0.237 4.784 4.550 -0.005 0.000 0.249 35 Y C 1.935 177.869 175.900 0.057 0.000 1.103 35 Y CA -0.093 58.033 58.100 0.044 0.000 1.256 35 Y CB -0.611 37.862 38.460 0.023 0.000 1.208 35 Y HN -0.051 nan 8.280 nan 0.000 0.519 36 E N 0.267 120.599 120.200 0.220 0.000 2.435 36 E HA 0.165 4.512 4.350 -0.006 0.000 0.195 36 E C 1.609 178.277 176.600 0.113 0.000 1.029 36 E CA 0.693 57.179 56.400 0.144 0.000 0.865 36 E CB 0.016 29.792 29.700 0.126 0.000 0.833 36 E HN 0.493 nan 8.360 nan 0.000 0.510 37 G N 1.530 110.404 108.800 0.124 0.000 2.136 37 G HA2 -0.275 3.681 3.960 -0.006 0.000 0.242 37 G HA3 -0.275 3.681 3.960 -0.006 0.000 0.242 37 G C 0.342 175.282 174.900 0.067 0.000 0.989 37 G CA 0.502 45.653 45.100 0.086 0.000 0.682 37 G HN 0.332 nan 8.290 nan 0.000 0.522 38 T N -2.052 112.559 114.554 0.095 0.000 2.885 38 T HA 0.773 5.120 4.350 -0.006 0.000 0.285 38 T C -0.572 174.063 174.700 -0.110 0.000 1.019 38 T CA 0.154 62.249 62.100 -0.008 0.000 1.010 38 T CB 2.365 71.296 68.868 0.104 0.000 1.022 38 T HN 1.351 nan 8.240 nan 0.000 0.466 39 Q N 0.259 119.844 119.800 -0.359 0.000 2.426 39 Q HA 0.622 4.958 4.340 -0.006 0.000 0.278 39 Q C -1.765 174.022 176.000 -0.355 0.000 1.007 39 Q CA -0.974 54.578 55.803 -0.419 0.000 0.850 39 Q CB 1.711 30.035 28.738 -0.690 0.000 1.427 39 Q HN 0.581 nan 8.270 nan 0.000 0.391 40 T N 1.778 116.222 114.554 -0.183 0.000 2.876 40 T HA 0.531 4.878 4.350 -0.006 0.000 0.289 40 T C -1.095 173.556 174.700 -0.083 0.000 1.014 40 T CA -0.579 61.492 62.100 -0.047 0.000 0.986 40 T CB 1.738 70.630 68.868 0.040 0.000 1.021 40 T HN 0.494 nan 8.240 nan 0.000 0.458 41 Q N 1.314 121.081 119.800 -0.055 0.000 2.389 41 Q HA 0.488 4.825 4.340 -0.006 0.000 0.277 41 Q C -0.984 174.954 176.000 -0.103 0.000 1.082 41 Q CA -0.898 54.876 55.803 -0.049 0.000 0.810 41 Q CB 2.932 31.665 28.738 -0.009 0.000 1.374 41 Q HN 0.436 nan 8.270 nan 0.000 0.422 42 R N 2.165 122.606 120.500 -0.097 0.000 2.371 42 R HA 0.532 4.869 4.340 -0.006 0.000 0.312 42 R C -0.657 175.516 176.300 -0.211 0.000 0.980 42 R CA -0.274 55.718 56.100 -0.181 0.000 0.867 42 R CB 0.834 31.126 30.300 -0.014 0.000 1.163 42 R HN 0.468 nan 8.270 nan 0.000 0.492 43 I N 2.363 122.681 120.570 -0.419 0.000 2.433 43 I HA 0.410 4.576 4.170 -0.006 0.000 0.292 43 I C -0.288 175.679 176.117 -0.252 0.000 1.001 43 I CA -0.930 60.176 61.300 -0.322 0.000 1.119 43 I CB 1.817 39.488 38.000 -0.549 0.000 1.289 43 I HN 0.286 nan 8.210 nan 0.000 0.438 44 K N 5.119 125.512 120.400 -0.010 0.000 2.345 44 K HA 0.535 4.852 4.320 -0.006 0.000 0.255 44 K C -1.004 175.679 176.600 0.138 0.000 0.934 44 K CA -0.844 55.485 56.287 0.070 0.000 0.801 44 K CB 2.892 35.482 32.500 0.150 0.000 1.137 44 K HN 0.328 nan 8.250 nan 0.000 0.424 45 V N 3.417 123.412 119.914 0.134 0.000 2.446 45 V HA -0.026 4.090 4.120 -0.006 0.000 0.276 45 V C 1.306 177.511 176.094 0.186 0.000 1.030 45 V CA -0.228 62.200 62.300 0.214 0.000 1.033 45 V CB 0.637 32.583 31.823 0.204 0.000 0.993 45 V HN 0.770 nan 8.190 nan 0.000 0.477 46 V N 1.496 121.535 119.914 0.209 0.000 3.506 46 V HA 0.352 4.468 4.120 -0.006 0.000 0.263 46 V C 0.488 176.693 176.094 0.185 0.000 1.203 46 V CA 0.965 63.375 62.300 0.183 0.000 1.133 46 V CB -0.245 31.694 31.823 0.193 0.000 0.802 46 V HN 0.980 nan 8.190 nan 0.000 0.459 47 E N -0.481 119.850 120.200 0.219 0.000 2.388 47 E HA 0.509 4.855 4.350 -0.006 0.000 0.289 47 E C 0.102 176.875 176.600 0.289 0.000 0.944 47 E CA 0.006 56.543 56.400 0.230 0.000 0.792 47 E CB 1.165 31.008 29.700 0.238 0.000 1.239 47 E HN 0.884 nan 8.360 nan 0.000 0.412 48 G N 2.155 111.119 108.800 0.273 0.000 2.130 48 G HA2 -0.083 3.873 3.960 -0.006 0.000 0.216 48 G HA3 -0.083 3.873 3.960 -0.006 0.000 0.216 48 G C 0.204 175.373 174.900 0.449 0.000 0.999 48 G CA -0.107 45.184 45.100 0.319 0.000 0.686 48 G HN 0.867 nan 8.290 nan 0.000 0.515 49 G N -0.477 108.476 108.800 0.256 0.000 2.537 49 G HA2 0.795 4.751 3.960 -0.006 0.000 0.323 49 G HA3 0.795 4.751 3.960 -0.006 0.000 0.323 49 G C -1.783 173.169 174.900 0.087 0.000 1.207 49 G CA -0.954 44.229 45.100 0.138 0.000 0.976 49 G HN 0.233 nan 8.290 nan 0.000 0.487 50 P HA 0.200 nan 4.420 nan 0.000 0.267 50 P C -0.287 176.934 177.300 -0.132 0.000 1.200 50 P CA -0.170 62.900 63.100 -0.050 0.000 0.772 50 P CB 0.563 32.224 31.700 -0.066 0.000 0.855 51 L N 4.659 125.734 121.223 -0.246 0.000 2.349 51 L HA 0.202 4.539 4.340 -0.006 0.000 0.275 51 L C -1.060 175.513 176.870 -0.494 0.000 1.115 51 L CA -1.454 53.081 54.840 -0.508 0.000 0.820 51 L CB 0.708 42.169 42.059 -0.997 0.000 1.135 51 L HN 0.374 nan 8.230 nan 0.000 0.445 52 P HA -0.071 nan 4.420 nan 0.000 0.242 52 P C -0.331 176.923 177.300 -0.076 0.000 1.197 52 P CA 0.711 63.672 63.100 -0.232 0.000 0.765 52 P CB -0.183 31.387 31.700 -0.216 0.000 0.936 53 F N -1.493 118.323 119.950 -0.222 0.000 2.618 53 F HA 0.828 5.354 4.527 -0.001 0.000 0.332 53 F C -0.185 175.509 175.800 -0.176 0.000 1.061 53 F CA -2.110 55.754 58.000 -0.227 0.000 0.974 53 F CB 0.444 39.248 39.000 -0.327 0.000 1.310 53 F HN -0.241 nan 8.300 nan 0.000 0.491 54 A N 1.017 123.831 122.820 -0.009 0.000 2.401 54 A HA 0.280 4.597 4.320 -0.006 0.000 0.259 54 A C 0.162 177.750 177.584 0.008 0.000 1.103 54 A CA -0.431 51.583 52.037 -0.038 0.000 0.789 54 A CB -0.288 18.686 19.000 -0.043 0.000 1.035 54 A HN 0.954 nan 8.150 nan 0.000 0.491 55 F N 1.197 121.060 119.950 -0.144 0.000 2.546 55 F HA -0.096 4.430 4.527 -0.002 0.000 0.298 55 F C 1.277 177.125 175.800 0.080 0.000 1.120 55 F CA 1.509 59.462 58.000 -0.079 0.000 1.456 55 F CB 0.257 39.185 39.000 -0.120 0.000 1.088 55 F HN 0.680 nan 8.300 nan 0.000 0.572 56 D N 0.882 121.382 120.400 0.167 0.000 2.310 56 D HA -0.126 4.510 4.640 -0.006 0.000 0.212 56 D C 2.266 178.797 176.300 0.385 0.000 0.965 56 D CA 1.343 55.465 54.000 0.204 0.000 0.879 56 D CB -0.229 40.492 40.800 -0.131 0.000 0.921 56 D HN 0.571 nan 8.370 nan 0.000 0.510 57 I N -2.477 118.230 120.570 0.229 0.000 3.111 57 I HA -0.056 4.111 4.170 -0.006 0.000 0.272 57 I C 1.626 177.914 176.117 0.286 0.000 1.268 57 I CA 0.749 62.275 61.300 0.376 0.000 1.467 57 I CB -0.138 37.924 38.000 0.104 0.000 1.087 57 I HN -0.139 nan 8.210 nan 0.000 0.467 58 L N 0.806 122.082 121.223 0.088 0.000 2.616 58 L HA 0.374 4.711 4.340 -0.006 0.000 0.229 58 L C 2.721 179.679 176.870 0.147 0.000 1.110 58 L CA 0.452 55.298 54.840 0.010 0.000 0.884 58 L CB -0.139 41.765 42.059 -0.258 0.000 1.115 58 L HN 0.230 nan 8.230 nan 0.000 0.481 59 A N 0.446 123.407 122.820 0.235 0.000 1.972 59 A HA -0.177 4.139 4.320 -0.006 0.000 0.219 59 A C 2.264 179.988 177.584 0.234 0.000 1.169 59 A CA 2.077 54.321 52.037 0.345 0.000 0.635 59 A CB -0.715 18.577 19.000 0.486 0.000 0.810 59 A HN 0.447 nan 8.150 nan 0.000 0.446 60 T N -3.608 110.988 114.554 0.069 0.000 3.169 60 T HA 0.140 4.486 4.350 -0.006 0.000 0.250 60 T C 1.257 175.949 174.700 -0.013 0.000 1.111 60 T CA 1.017 63.072 62.100 -0.075 0.000 1.010 60 T CB -0.036 68.710 68.868 -0.204 0.000 0.984 60 T HN 0.213 nan 8.240 nan 0.000 0.537 61 S N 0.041 115.800 115.700 0.098 0.000 2.517 61 S HA 0.376 4.843 4.470 -0.006 0.000 0.214 61 S C 0.159 174.806 174.600 0.079 0.000 0.991 61 S CA -0.550 57.732 58.200 0.137 0.000 0.906 61 S CB -0.150 63.069 63.200 0.031 0.000 0.789 61 S HN 0.492 nan 8.310 nan 0.000 0.513 67 H N 0.561 119.706 119.070 0.125 0.000 2.533 67 H HA 0.190 4.743 4.556 -0.006 0.000 0.271 67 H C 1.814 176.967 175.328 -0.291 0.000 1.000 67 H CA 0.972 56.786 56.048 -0.390 0.000 1.149 67 H CB 0.516 29.584 29.762 -1.157 0.000 1.375 67 H HN 0.392 nan 8.280 nan 0.000 0.582 68 T N -0.302 114.423 114.554 0.285 0.000 3.085 68 T HA -0.042 4.304 4.350 -0.006 0.000 0.263 68 T C 0.276 174.830 174.700 -0.244 0.000 1.127 68 T CA 0.698 62.862 62.100 0.106 0.000 1.103 68 T CB -0.086 68.792 68.868 0.017 0.000 0.921 68 T HN 0.216 nan 8.240 nan 0.000 0.510 69 F N 1.136 121.062 119.950 -0.041 0.000 2.983 69 F HA 0.482 5.005 4.527 -0.007 0.000 0.307 69 F C 0.084 175.830 175.800 -0.090 0.000 1.218 69 F CA -1.029 56.926 58.000 -0.074 0.000 1.323 69 F CB -0.246 38.724 39.000 -0.050 0.000 0.989 69 F HN 0.023 nan 8.300 nan 0.000 0.509 70 I N 1.085 121.672 120.570 0.029 0.000 2.336 70 I HA 0.153 4.319 4.170 -0.006 0.000 0.292 70 I C 0.231 176.451 176.117 0.171 0.000 0.991 70 I CA -0.750 60.584 61.300 0.058 0.000 1.227 70 I CB 0.834 38.896 38.000 0.104 0.000 1.366 70 I HN 0.058 nan 8.210 nan 0.000 0.466 71 N N 5.938 124.696 118.700 0.097 0.000 2.406 71 N HA -0.004 4.733 4.740 -0.006 0.000 0.265 71 N C -0.767 174.818 175.510 0.125 0.000 1.203 71 N CA 0.134 53.258 53.050 0.124 0.000 0.945 71 N CB 0.155 38.675 38.487 0.054 0.000 1.165 71 N HN 0.392 nan 8.380 nan 0.000 0.485 72 H N 1.381 120.474 119.070 0.039 0.000 2.741 72 H HA 0.202 4.754 4.556 -0.006 0.000 0.282 72 H C 0.151 175.475 175.328 -0.008 0.000 1.122 72 H CA -0.326 55.730 56.048 0.012 0.000 1.293 72 H CB 0.402 30.178 29.762 0.023 0.000 1.415 72 H HN 0.473 nan 8.280 nan 0.000 0.472 73 T N 0.735 115.264 114.554 -0.041 0.000 2.882 73 T HA 0.184 4.530 4.350 -0.006 0.000 0.287 73 T C 0.259 174.931 174.700 -0.048 0.000 1.014 73 T CA -0.955 61.130 62.100 -0.026 0.000 1.049 73 T CB 0.932 69.776 68.868 -0.040 0.000 1.001 73 T HN 0.783 nan 8.240 nan 0.000 0.525 74 Q N 0.186 119.989 119.800 0.006 0.000 2.481 74 Q HA -0.187 4.150 4.340 -0.006 0.000 0.283 74 Q C 1.107 177.136 176.000 0.049 0.000 1.292 74 Q CA 0.432 56.260 55.803 0.041 0.000 0.819 74 Q CB -2.351 26.426 28.738 0.064 0.000 1.202 74 Q HN 1.728 nan 8.270 nan 0.000 0.446 75 G N 0.287 109.111 108.800 0.041 0.000 2.219 75 G HA2 -0.340 3.616 3.960 -0.006 0.000 0.271 75 G HA3 -0.340 3.616 3.960 -0.006 0.000 0.271 75 G C 0.437 175.350 174.900 0.022 0.000 0.991 75 G CA 0.651 45.776 45.100 0.042 0.000 0.685 75 G HN 0.627 nan 8.290 nan 0.000 0.531 76 I N 1.868 122.415 120.570 -0.039 0.000 2.752 76 I HA 0.078 4.244 4.170 -0.006 0.000 0.286 76 I C -1.334 174.753 176.117 -0.050 0.000 1.180 76 I CA -1.360 59.850 61.300 -0.149 0.000 1.404 76 I CB 0.056 37.790 38.000 -0.442 0.000 1.389 76 I HN -0.050 nan 8.210 nan 0.000 0.549 77 P HA -0.087 nan 4.420 nan 0.000 0.267 77 P C -0.319 176.903 177.300 -0.129 0.000 1.201 77 P CA 0.029 63.087 63.100 -0.071 0.000 0.775 77 P CB 0.463 32.126 31.700 -0.062 0.000 0.854 78 D N 2.019 122.316 120.400 -0.171 0.000 2.638 78 D HA 0.057 4.693 4.640 -0.006 0.000 0.245 78 D C 0.918 177.073 176.300 -0.241 0.000 1.176 78 D CA -0.656 53.151 54.000 -0.322 0.000 0.996 78 D CB -0.675 39.923 40.800 -0.338 0.000 1.012 78 D HN 0.177 nan 8.370 nan 0.000 0.515 79 F N 1.825 121.485 119.950 -0.483 0.000 2.178 79 F HA -0.287 4.238 4.527 -0.003 0.000 0.299 79 F C 1.190 176.593 175.800 -0.661 0.000 1.045 79 F CA 1.831 59.431 58.000 -0.667 0.000 1.307 79 F CB 0.059 38.425 39.000 -1.057 0.000 1.060 79 F HN 0.436 nan 8.300 nan 0.000 0.506 80 W N -0.252 120.959 121.300 -0.150 0.000 2.580 80 W HA 0.044 4.699 4.660 -0.009 0.000 0.287 80 W C 2.285 178.883 176.519 0.132 0.000 1.175 80 W CA 0.613 57.863 57.345 -0.159 0.000 1.409 80 W CB -0.995 28.371 29.460 -0.157 0.000 1.101 80 W HN -0.081 nan 8.180 nan 0.000 0.558 81 K N 0.733 121.296 120.400 0.272 0.000 2.362 81 K HA -0.124 4.193 4.320 -0.006 0.000 0.200 81 K C 1.922 178.658 176.600 0.226 0.000 1.046 81 K CA 0.968 57.408 56.287 0.254 0.000 0.952 81 K CB -0.113 32.410 32.500 0.038 0.000 0.753 81 K HN 0.202 nan 8.250 nan 0.000 0.466 82 Q N -0.268 119.554 119.800 0.036 0.000 2.123 82 Q HA -0.039 4.298 4.340 -0.006 0.000 0.199 82 Q C 2.031 177.987 176.000 -0.074 0.000 0.966 82 Q CA 0.883 56.657 55.803 -0.048 0.000 0.845 82 Q CB 0.061 28.697 28.738 -0.169 0.000 0.907 82 Q HN 0.141 nan 8.270 nan 0.000 0.439 83 S N 0.207 115.796 115.700 -0.186 0.000 2.440 83 S HA -0.084 4.383 4.470 -0.006 0.000 0.240 83 S C 0.248 174.668 174.600 -0.301 0.000 1.014 83 S CA 0.762 58.775 58.200 -0.313 0.000 0.980 83 S CB -0.103 62.870 63.200 -0.379 0.000 0.775 83 S HN 0.142 nan 8.310 nan 0.000 0.499 84 F N 1.405 121.379 119.950 0.040 0.000 2.371 84 F HA 0.303 4.827 4.527 -0.006 0.000 0.329 84 F C -0.941 174.867 175.800 0.013 0.000 1.107 84 F CA -2.221 55.801 58.000 0.037 0.000 1.137 84 F CB 0.187 39.217 39.000 0.049 0.000 1.214 84 F HN -0.079 nan 8.300 nan 0.000 0.536 85 P HA -0.077 nan 4.420 nan 0.000 0.225 85 P C 0.898 178.277 177.300 0.131 0.000 1.156 85 P CA 1.053 64.285 63.100 0.220 0.000 0.787 85 P CB 0.283 32.054 31.700 0.119 0.000 0.802 86 E N 0.422 120.625 120.200 0.005 0.000 2.108 86 E HA -0.045 4.302 4.350 -0.006 0.000 0.203 86 E C 1.529 178.026 176.600 -0.171 0.000 1.022 86 E CA 1.840 58.200 56.400 -0.067 0.000 0.823 86 E CB -1.051 28.600 29.700 -0.082 0.000 0.744 86 E HN 0.395 nan 8.360 nan 0.000 0.456 87 G N -0.994 107.517 108.800 -0.482 0.000 2.484 87 G HA2 -0.057 3.899 3.960 -0.006 0.000 0.225 87 G HA3 -0.057 3.899 3.960 -0.006 0.000 0.225 87 G C -0.328 174.330 174.900 -0.404 0.000 1.250 87 G CA -0.277 44.310 45.100 -0.853 0.000 0.926 87 G HN 0.616 nan 8.290 nan 0.000 0.581 88 F N -2.514 117.321 119.950 -0.192 0.000 2.842 88 F HA 0.744 5.267 4.527 -0.006 0.000 0.319 88 F C -0.316 175.547 175.800 0.105 0.000 1.159 88 F CA -0.207 57.788 58.000 -0.009 0.000 0.902 88 F CB 1.244 40.298 39.000 0.089 0.000 1.311 88 F HN 1.415 nan 8.300 nan 0.000 0.453 89 T N -0.470 114.377 114.554 0.489 0.000 2.893 89 T HA 0.714 5.060 4.350 -0.006 0.000 0.291 89 T C -1.440 173.540 174.700 0.467 0.000 1.028 89 T CA -0.523 61.749 62.100 0.287 0.000 0.995 89 T CB 2.057 70.986 68.868 0.102 0.000 1.051 89 T HN 1.304 nan 8.240 nan 0.000 0.470 90 W N 1.785 123.245 121.300 0.265 0.000 2.950 90 W HA 0.799 5.454 4.660 -0.009 0.000 0.340 90 W C -1.380 175.110 176.519 -0.048 0.000 1.139 90 W CA -1.035 56.349 57.345 0.065 0.000 1.188 90 W CB 1.483 31.005 29.460 0.103 0.000 1.426 90 W HN 1.002 nan 8.180 nan 0.000 0.531 91 E N 2.678 123.047 120.200 0.280 0.000 2.291 91 E HA 0.475 4.821 4.350 -0.006 0.000 0.276 91 E C -1.629 175.045 176.600 0.122 0.000 0.896 91 E CA -0.586 55.904 56.400 0.150 0.000 0.774 91 E CB 2.960 32.664 29.700 0.007 0.000 1.227 91 E HN 0.612 nan 8.360 nan 0.000 0.413 92 R N 2.629 123.222 120.500 0.154 0.000 2.930 92 R HA 0.796 5.132 4.340 -0.006 0.000 0.257 92 R C -1.915 174.355 176.300 -0.050 0.000 1.107 92 R CA -0.882 55.224 56.100 0.010 0.000 0.999 92 R CB 2.279 32.564 30.300 -0.025 0.000 1.209 92 R HN 0.302 nan 8.270 nan 0.000 0.486 93 V N 1.288 121.128 119.914 -0.124 0.000 2.752 93 V HA 0.424 4.541 4.120 -0.006 0.000 0.302 93 V C -1.684 174.296 176.094 -0.191 0.000 1.133 93 V CA -0.245 61.984 62.300 -0.117 0.000 0.919 93 V CB 2.270 34.055 31.823 -0.063 0.000 1.026 93 V HN 0.909 nan 8.190 nan 0.000 0.429 94 T N 4.156 118.581 114.554 -0.214 0.000 2.779 94 T HA 0.557 4.903 4.350 -0.006 0.000 0.280 94 T C -0.261 174.390 174.700 -0.081 0.000 0.987 94 T CA -0.451 61.495 62.100 -0.255 0.000 0.966 94 T CB 1.306 69.903 68.868 -0.452 0.000 0.933 94 T HN 0.733 nan 8.240 nan 0.000 0.442 95 T N 3.541 118.052 114.554 -0.072 0.000 2.772 95 T HA 0.426 4.772 4.350 -0.006 0.000 0.288 95 T C -0.541 174.150 174.700 -0.015 0.000 0.994 95 T CA -0.501 61.592 62.100 -0.012 0.000 0.951 95 T CB 0.162 69.022 68.868 -0.014 0.000 0.933 95 T HN 0.398 nan 8.240 nan 0.000 0.447 96 Y N 1.343 121.632 120.300 -0.017 0.000 2.301 96 Y HA 0.192 4.735 4.550 -0.012 0.000 0.328 96 Y C 1.689 177.597 175.900 0.013 0.000 1.242 96 Y CA -0.669 57.458 58.100 0.044 0.000 1.323 96 Y CB 0.656 39.154 38.460 0.063 0.000 1.266 96 Y HN 0.653 nan 8.280 nan 0.000 0.527 97 E N 0.877 121.188 120.200 0.185 0.000 2.403 97 E HA -0.046 4.301 4.350 -0.006 0.000 0.187 97 E C -0.302 176.356 176.600 0.096 0.000 1.073 97 E CA 0.310 56.773 56.400 0.105 0.000 0.888 97 E CB -0.067 29.683 29.700 0.083 0.000 1.035 97 E HN 0.595 nan 8.360 nan 0.000 0.471 98 D N -1.471 118.996 120.400 0.112 0.000 2.599 98 D HA 0.130 4.767 4.640 -0.006 0.000 0.249 98 D C 1.114 177.413 176.300 -0.002 0.000 1.313 98 D CA 0.152 54.185 54.000 0.055 0.000 0.815 98 D CB 0.521 41.360 40.800 0.065 0.000 1.077 98 D HN 0.121 nan 8.370 nan 0.000 0.492 99 G N -0.450 108.334 108.800 -0.028 0.000 2.307 99 G HA2 -0.136 3.821 3.960 -0.006 0.000 0.210 99 G HA3 -0.136 3.821 3.960 -0.006 0.000 0.210 99 G C 0.789 175.545 174.900 -0.241 0.000 1.005 99 G CA -0.162 44.880 45.100 -0.097 0.000 0.634 99 G HN 0.773 nan 8.290 nan 0.000 0.496 100 G N 0.184 108.710 108.800 -0.458 0.000 2.265 100 G HA2 0.513 4.470 3.960 -0.006 0.000 0.240 100 G HA3 0.513 4.470 3.960 -0.006 0.000 0.240 100 G C -0.125 174.432 174.900 -0.572 0.000 1.270 100 G CA 0.832 45.220 45.100 -1.187 0.000 0.901 100 G HN 1.190 nan 8.290 nan 0.000 0.507 101 V N 3.813 123.432 119.914 -0.491 0.000 2.531 101 V HA 0.429 4.546 4.120 -0.006 0.000 0.301 101 V C -0.253 175.825 176.094 -0.026 0.000 1.034 101 V CA -0.777 61.438 62.300 -0.142 0.000 0.865 101 V CB 1.614 33.376 31.823 -0.101 0.000 0.995 101 V HN 0.636 nan 8.190 nan 0.000 0.424 102 L N 4.959 126.244 121.223 0.102 0.000 2.325 102 L HA 0.735 5.071 4.340 -0.006 0.000 0.281 102 L C 0.332 177.217 176.870 0.026 0.000 1.004 102 L CA 0.191 55.114 54.840 0.138 0.000 0.823 102 L CB 2.084 44.294 42.059 0.253 0.000 1.236 102 L HN 0.894 nan 8.230 nan 0.000 0.415 103 T N 2.232 116.796 114.554 0.017 0.000 2.824 103 T HA 0.917 5.264 4.350 -0.006 0.000 0.280 103 T C -0.460 174.242 174.700 0.003 0.000 0.995 103 T CA -0.361 61.735 62.100 -0.007 0.000 1.009 103 T CB 1.633 70.493 68.868 -0.013 0.000 0.955 103 T HN 0.783 nan 8.240 nan 0.000 0.452 104 A N 2.875 125.713 122.820 0.029 0.000 2.449 104 A HA 0.866 5.183 4.320 -0.006 0.000 0.302 104 A C 0.056 177.615 177.584 -0.042 0.000 1.048 104 A CA -0.847 51.210 52.037 0.032 0.000 0.708 104 A CB 1.724 20.839 19.000 0.191 0.000 1.274 104 A HN 1.406 nan 8.150 nan 0.000 0.410 105 T N -0.324 114.090 114.554 -0.233 0.000 2.881 105 T HA 0.677 5.024 4.350 -0.006 0.000 0.290 105 T C -0.851 173.505 174.700 -0.573 0.000 1.000 105 T CA -0.616 61.283 62.100 -0.336 0.000 0.978 105 T CB 1.696 70.454 68.868 -0.184 0.000 0.997 105 T HN 0.713 nan 8.240 nan 0.000 0.443 106 Q N 1.655 120.938 119.800 -0.862 0.000 2.399 106 Q HA 0.524 4.861 4.340 -0.006 0.000 0.276 106 Q C -1.903 173.797 176.000 -0.499 0.000 1.098 106 Q CA -0.480 54.741 55.803 -0.970 0.000 0.827 106 Q CB 2.549 29.973 28.738 -2.191 0.000 1.386 106 Q HN 0.964 nan 8.270 nan 0.000 0.443 107 D N 0.480 120.688 120.400 -0.320 0.000 2.736 107 D HA 0.380 5.016 4.640 -0.006 0.000 0.243 107 D C -1.529 174.714 176.300 -0.096 0.000 1.304 107 D CA -0.068 53.838 54.000 -0.157 0.000 0.934 107 D CB 1.450 42.193 40.800 -0.096 0.000 1.382 107 D HN 0.295 nan 8.370 nan 0.000 0.571 108 T N 1.924 116.355 114.554 -0.204 0.000 2.859 108 T HA 0.719 5.065 4.350 -0.006 0.000 0.281 108 T C -0.652 173.955 174.700 -0.155 0.000 1.005 108 T CA -0.693 61.312 62.100 -0.159 0.000 1.025 108 T CB 1.379 69.893 68.868 -0.589 0.000 0.977 108 T HN 0.420 nan 8.240 nan 0.000 0.458 109 S N 2.141 117.886 115.700 0.075 0.000 2.550 109 S HA 0.691 5.157 4.470 -0.006 0.000 0.270 109 S C -1.780 172.932 174.600 0.186 0.000 1.145 109 S CA -0.967 57.295 58.200 0.102 0.000 0.852 109 S CB 1.428 64.653 63.200 0.041 0.000 1.119 109 S HN 0.497 nan 8.310 nan 0.000 0.465 110 L N 2.163 123.512 121.223 0.210 0.000 2.305 110 L HA 0.800 5.136 4.340 -0.006 0.000 0.284 110 L C -0.822 176.091 176.870 0.071 0.000 1.013 110 L CA 0.086 55.012 54.840 0.144 0.000 0.819 110 L CB 1.517 43.700 42.059 0.208 0.000 1.227 110 L HN 0.904 nan 8.230 nan 0.000 0.417 111 Q N 3.958 123.777 119.800 0.031 0.000 2.786 111 Q HA 0.335 4.672 4.340 -0.006 0.000 0.240 111 Q C -0.777 175.224 176.000 0.002 0.000 0.928 111 Q CA -0.027 55.786 55.803 0.016 0.000 0.721 111 Q CB 0.494 29.238 28.738 0.010 0.000 1.318 111 Q HN 0.615 nan 8.270 nan 0.000 0.474 112 D N 2.725 123.127 120.400 0.003 0.000 3.027 112 D HA -0.122 4.515 4.640 -0.006 0.000 0.219 112 D C 0.682 176.978 176.300 -0.006 0.000 1.110 112 D CA 2.216 56.214 54.000 -0.004 0.000 0.841 112 D CB -1.123 39.669 40.800 -0.012 0.000 1.096 112 D HN 1.039 nan 8.370 nan 0.000 0.435 113 G N -1.224 107.574 108.800 -0.002 0.000 2.234 113 G HA2 -0.345 3.612 3.960 -0.006 0.000 0.260 113 G HA3 -0.345 3.612 3.960 -0.006 0.000 0.260 113 G C 0.740 175.648 174.900 0.014 0.000 0.987 113 G CA 0.516 45.618 45.100 0.003 0.000 0.625 113 G HN 0.951 nan 8.290 nan 0.000 0.532 114 C N 1.065 120.367 119.300 0.004 0.000 2.366 114 C HA 0.802 5.258 4.460 -0.006 0.000 0.345 114 C C 0.785 175.761 174.990 -0.023 0.000 1.209 114 C CA -0.918 58.108 59.018 0.015 0.000 2.050 114 C CB 0.193 27.927 27.740 -0.010 0.000 2.359 114 C HN 0.431 nan 8.230 nan 0.000 0.527 115 L N 6.028 127.221 121.223 -0.051 0.000 2.325 115 L HA 0.606 4.943 4.340 -0.006 0.000 0.279 115 L C -0.156 176.540 176.870 -0.290 0.000 1.054 115 L CA -0.203 54.561 54.840 -0.126 0.000 0.804 115 L CB 0.992 42.987 42.059 -0.106 0.000 1.200 115 L HN 0.462 nan 8.230 nan 0.000 0.436 116 I N 2.403 122.852 120.570 -0.202 0.000 2.465 116 I HA 0.338 4.505 4.170 -0.006 0.000 0.291 116 I C -1.120 175.015 176.117 0.030 0.000 1.014 116 I CA -0.615 60.589 61.300 -0.160 0.000 1.093 116 I CB 1.622 39.607 38.000 -0.025 0.000 1.267 116 I HN 0.363 nan 8.210 nan 0.000 0.431 117 Y N 3.554 123.901 120.300 0.078 0.000 2.341 117 Y HA 0.381 4.929 4.550 -0.003 0.000 0.338 117 Y C 0.138 176.059 175.900 0.034 0.000 0.965 117 Y CA -1.721 56.407 58.100 0.046 0.000 1.108 117 Y CB 1.603 40.118 38.460 0.092 0.000 1.180 117 Y HN 0.534 nan 8.280 nan 0.000 0.458 118 N N 2.031 120.817 118.700 0.144 0.000 2.442 118 N HA 0.690 5.427 4.740 -0.006 0.000 0.274 118 N C -2.006 173.453 175.510 -0.086 0.000 1.002 118 N CA -0.349 52.743 53.050 0.070 0.000 0.910 118 N CB 1.082 39.611 38.487 0.069 0.000 1.244 118 N HN 0.310 nan 8.380 nan 0.000 0.492 119 V N 2.981 122.807 119.914 -0.148 0.000 2.588 119 V HA 0.413 4.530 4.120 -0.006 0.000 0.304 119 V C -0.635 175.302 176.094 -0.262 0.000 1.042 119 V CA -0.838 61.297 62.300 -0.274 0.000 0.877 119 V CB 1.729 33.355 31.823 -0.328 0.000 0.996 119 V HN 0.579 nan 8.190 nan 0.000 0.425 120 K N 5.133 125.390 120.400 -0.238 0.000 2.293 120 K HA 0.604 4.921 4.320 -0.006 0.000 0.267 120 K C -0.832 175.662 176.600 -0.176 0.000 1.010 120 K CA -0.484 55.679 56.287 -0.208 0.000 0.875 120 K CB 1.482 33.893 32.500 -0.149 0.000 1.106 120 K HN 0.400 nan 8.250 nan 0.000 0.450 121 I N 2.462 122.928 120.570 -0.173 0.000 2.577 121 I HA 0.347 4.514 4.170 -0.006 0.000 0.300 121 I C 0.249 176.338 176.117 -0.048 0.000 0.990 121 I CA -0.525 60.731 61.300 -0.074 0.000 1.283 121 I CB 1.186 39.195 38.000 0.016 0.000 1.411 121 I HN 0.575 nan 8.210 nan 0.000 0.515 122 R N 3.149 123.649 120.500 0.001 0.000 2.695 122 R HA 0.427 4.763 4.340 -0.006 0.000 0.288 122 R C -0.915 175.414 176.300 0.048 0.000 1.344 122 R CA -0.383 55.725 56.100 0.012 0.000 1.005 122 R CB 1.530 31.825 30.300 -0.009 0.000 1.233 122 R HN 0.863 nan 8.270 nan 0.000 0.442 123 G N 2.064 110.905 108.800 0.067 0.000 2.372 123 G HA2 0.579 4.536 3.960 -0.006 0.000 0.323 123 G HA3 0.579 4.536 3.960 -0.006 0.000 0.323 123 G C -0.647 174.327 174.900 0.124 0.000 1.152 123 G CA -0.332 44.854 45.100 0.143 0.000 0.906 123 G HN 0.397 nan 8.290 nan 0.000 0.460 124 V N 0.504 120.472 119.914 0.091 0.000 3.147 124 V HA 0.793 4.909 4.120 -0.006 0.000 0.306 124 V C 0.154 176.196 176.094 -0.086 0.000 1.209 124 V CA -0.800 61.522 62.300 0.036 0.000 1.023 124 V CB 1.655 33.480 31.823 0.003 0.000 1.059 124 V HN 1.076 nan 8.190 nan 0.000 0.435 125 N N 0.413 119.091 118.700 -0.036 0.000 2.776 125 N HA -0.187 4.550 4.740 -0.006 0.000 0.250 125 N C -0.930 174.487 175.510 -0.154 0.000 1.112 125 N CA 0.998 53.997 53.050 -0.085 0.000 0.733 125 N CB -1.707 36.707 38.487 -0.123 0.000 1.097 125 N HN 0.789 nan 8.380 nan 0.000 0.558 126 F N 1.235 121.136 119.950 -0.081 0.000 2.495 126 F HA 0.306 4.841 4.527 0.014 0.000 0.365 126 F C -1.206 174.552 175.800 -0.069 0.000 1.090 126 F CA -1.306 56.629 58.000 -0.108 0.000 1.235 126 F CB 0.458 39.354 39.000 -0.173 0.000 1.119 126 F HN 0.015 nan 8.300 nan 0.000 0.562 127 P HA 0.021 nan 4.420 nan 0.000 0.271 127 P C 0.152 177.486 177.300 0.057 0.000 1.216 127 P CA -0.075 63.056 63.100 0.051 0.000 0.776 127 P CB 1.239 32.958 31.700 0.033 0.000 0.881 128 S N 2.027 117.750 115.700 0.038 0.000 2.461 128 S HA -0.060 4.407 4.470 -0.006 0.000 0.228 128 S C 0.882 175.493 174.600 0.019 0.000 1.005 128 S CA 0.629 58.846 58.200 0.030 0.000 0.942 128 S CB -0.742 62.474 63.200 0.025 0.000 0.776 128 S HN 0.438 nan 8.310 nan 0.000 0.514 129 N N 1.494 120.204 118.700 0.017 0.000 2.238 129 N HA 0.371 5.107 4.740 -0.006 0.000 0.222 129 N C 0.556 176.074 175.510 0.013 0.000 1.133 129 N CA 0.176 53.233 53.050 0.011 0.000 0.854 129 N CB 0.766 39.258 38.487 0.008 0.000 1.041 129 N HN 0.489 nan 8.380 nan 0.000 0.510 130 G N 0.930 109.743 108.800 0.022 0.000 2.588 130 G HA2 0.154 4.111 3.960 -0.006 0.000 0.278 130 G HA3 0.154 4.111 3.960 -0.006 0.000 0.278 130 G C -1.347 173.558 174.900 0.008 0.000 1.307 130 G CA -0.833 44.281 45.100 0.024 0.000 1.016 130 G HN -0.059 nan 8.290 nan 0.000 0.503 131 P HA -0.032 nan 4.420 nan 0.000 0.218 131 P C 2.108 179.379 177.300 -0.048 0.000 1.152 131 P CA 0.390 63.476 63.100 -0.024 0.000 0.826 131 P CB 0.063 31.748 31.700 -0.025 0.000 0.790 132 V N 0.420 120.296 119.914 -0.063 0.000 2.255 132 V HA -0.246 3.870 4.120 -0.006 0.000 0.247 132 V C 2.644 178.683 176.094 -0.091 0.000 1.051 132 V CA 1.947 64.161 62.300 -0.143 0.000 1.018 132 V CB -1.134 30.482 31.823 -0.344 0.000 0.641 132 V HN 0.040 nan 8.190 nan 0.000 0.445 133 M N -0.886 118.680 119.600 -0.055 0.000 2.349 133 M HA -0.033 4.444 4.480 -0.006 0.000 0.266 133 M C 1.968 178.256 176.300 -0.019 0.000 1.076 133 M CA 1.242 56.529 55.300 -0.022 0.000 1.126 133 M CB -0.976 31.625 32.600 0.001 0.000 1.392 133 M HN 0.343 nan 8.290 nan 0.000 0.440 134 Q N 0.774 120.561 119.800 -0.023 0.000 2.403 134 Q HA 0.075 4.412 4.340 -0.006 0.000 0.203 134 Q C -0.010 175.967 176.000 -0.038 0.000 0.932 134 Q CA 0.105 55.893 55.803 -0.026 0.000 0.945 134 Q CB -0.018 28.707 28.738 -0.021 0.000 1.045 134 Q HN 0.470 nan 8.270 nan 0.000 0.511 135 K N 0.819 121.192 120.400 -0.045 0.000 3.257 135 K HA -0.150 4.167 4.320 -0.006 0.000 0.270 135 K C -0.075 176.493 176.600 -0.053 0.000 0.984 135 K CA 0.227 56.481 56.287 -0.054 0.000 0.739 135 K CB -0.548 31.916 32.500 -0.061 0.000 1.351 135 K HN -0.085 nan 8.250 nan 0.000 0.463 136 K N 0.831 121.199 120.400 -0.053 0.000 2.684 136 K HA 0.049 4.366 4.320 -0.006 0.000 0.215 136 K C 0.443 176.999 176.600 -0.073 0.000 1.073 136 K CA 0.313 56.568 56.287 -0.054 0.000 1.197 136 K CB 0.392 32.867 32.500 -0.043 0.000 0.955 136 K HN 0.537 nan 8.250 nan 0.000 0.473 137 T N -2.998 111.504 114.554 -0.086 0.000 2.940 137 T HA 0.606 4.953 4.350 -0.006 0.000 0.288 137 T C 0.289 174.918 174.700 -0.118 0.000 1.033 137 T CA -0.772 61.253 62.100 -0.124 0.000 1.033 137 T CB 1.321 70.094 68.868 -0.158 0.000 1.079 137 T HN 0.054 nan 8.240 nan 0.000 0.496 138 L N 1.754 122.889 121.223 -0.145 0.000 3.186 138 L HA 0.511 4.847 4.340 -0.006 0.000 0.317 138 L C 0.888 177.690 176.870 -0.113 0.000 1.296 138 L CA -0.339 54.436 54.840 -0.108 0.000 0.870 138 L CB -0.082 41.918 42.059 -0.098 0.000 1.302 138 L HN 1.326 nan 8.230 nan 0.000 0.590 139 G N -0.484 108.216 108.800 -0.166 0.000 2.746 139 G HA2 -0.224 3.733 3.960 -0.006 0.000 0.685 139 G HA3 -0.224 3.733 3.960 -0.006 0.000 0.685 139 G C -1.195 173.558 174.900 -0.246 0.000 1.350 139 G CA -0.806 44.210 45.100 -0.140 0.000 0.837 139 G HN 0.186 nan 8.290 nan 0.000 0.564 140 W N 0.626 121.987 121.300 0.101 0.000 2.449 140 W HA 0.612 5.264 4.660 -0.012 0.000 0.331 140 W C 0.829 177.423 176.519 0.124 0.000 1.119 140 W CA -0.649 56.763 57.345 0.111 0.000 1.240 140 W CB 0.952 30.477 29.460 0.109 0.000 1.251 140 W HN 0.537 nan 8.180 nan 0.000 0.576 141 E N 1.013 121.464 120.200 0.417 0.000 2.369 141 E HA 0.388 4.735 4.350 -0.006 0.000 0.255 141 E C 0.083 176.892 176.600 0.347 0.000 1.172 141 E CA -0.241 56.347 56.400 0.313 0.000 0.932 141 E CB 0.629 30.491 29.700 0.271 0.000 1.040 141 E HN 0.476 nan 8.360 nan 0.000 0.454 142 A N 1.207 124.162 122.820 0.226 0.000 2.366 142 A HA 0.389 4.705 4.320 -0.006 0.000 0.249 142 A C -0.294 177.385 177.584 0.157 0.000 1.084 142 A CA 0.060 52.180 52.037 0.138 0.000 0.794 142 A CB -0.110 18.917 19.000 0.045 0.000 1.034 142 A HN 0.799 nan 8.150 nan 0.000 0.491 143 H N -2.581 116.519 119.070 0.050 0.000 3.014 143 H HA 0.749 5.303 4.556 -0.003 0.000 0.337 143 H C -1.055 174.318 175.328 0.075 0.000 1.320 143 H CA -0.616 55.436 56.048 0.006 0.000 1.128 143 H CB 1.052 30.742 29.762 -0.121 0.000 1.862 143 H HN 0.404 nan 8.280 nan 0.000 0.536 144 T N 0.962 115.606 114.554 0.150 0.000 2.848 144 T HA 0.304 4.650 4.350 -0.006 0.000 0.285 144 T C -0.917 173.892 174.700 0.182 0.000 0.995 144 T CA -0.784 61.395 62.100 0.133 0.000 0.970 144 T CB 1.692 70.601 68.868 0.069 0.000 0.976 144 T HN 0.616 nan 8.240 nan 0.000 0.441 145 E N 2.928 123.268 120.200 0.233 0.000 2.183 145 E HA 0.493 4.839 4.350 -0.006 0.000 0.271 145 E C -0.928 175.755 176.600 0.139 0.000 0.919 145 E CA -0.668 55.840 56.400 0.181 0.000 0.781 145 E CB 1.503 31.368 29.700 0.275 0.000 1.140 145 E HN 0.552 nan 8.360 nan 0.000 0.402 146 M N 5.211 124.872 119.600 0.102 0.000 2.264 146 M HA 0.410 4.887 4.480 -0.006 0.000 0.352 146 M C -1.866 174.359 176.300 -0.125 0.000 1.173 146 M CA -0.424 54.880 55.300 0.008 0.000 1.075 146 M CB 0.482 33.166 32.600 0.140 0.000 1.621 146 M HN 0.439 nan 8.290 nan 0.000 0.457 147 L N 5.791 126.799 121.223 -0.357 0.000 2.393 147 L HA 0.717 5.053 4.340 -0.006 0.000 0.260 147 L C -1.598 175.078 176.870 -0.324 0.000 1.002 147 L CA -0.647 53.912 54.840 -0.469 0.000 0.818 147 L CB 2.319 43.906 42.059 -0.787 0.000 1.369 147 L HN 0.757 nan 8.230 nan 0.000 0.412 148 Y N 0.538 120.698 120.300 -0.232 0.000 2.337 148 Y HA 0.548 5.092 4.550 -0.011 0.000 0.318 148 Y C -3.128 172.708 175.900 -0.107 0.000 1.258 148 Y CA -2.182 55.845 58.100 -0.122 0.000 1.132 148 Y CB 0.555 38.953 38.460 -0.102 0.000 1.307 148 Y HN 0.312 nan 8.280 nan 0.000 0.428 149 P HA 0.352 nan 4.420 nan 0.000 0.269 149 P C -0.538 176.786 177.300 0.041 0.000 1.211 149 P CA 0.462 63.527 63.100 -0.058 0.000 0.781 149 P CB 1.049 32.756 31.700 0.012 0.000 0.877 150 A N 1.523 124.328 122.820 -0.024 0.000 2.562 150 A HA 0.445 4.762 4.320 -0.006 0.000 0.297 150 A C -0.326 177.267 177.584 0.015 0.000 1.100 150 A CA -0.146 51.925 52.037 0.057 0.000 0.914 150 A CB -0.090 19.011 19.000 0.168 0.000 1.490 150 A HN 0.529 nan 8.150 nan 0.000 0.391 151 D N 1.227 121.641 120.400 0.023 0.000 2.885 151 D HA -0.040 4.596 4.640 -0.006 0.000 0.228 151 D C 1.155 177.467 176.300 0.019 0.000 1.091 151 D CA 2.928 56.940 54.000 0.020 0.000 0.763 151 D CB -1.081 39.730 40.800 0.018 0.000 1.092 151 D HN 2.380 nan 8.370 nan 0.000 0.439 152 G N -2.343 106.473 108.800 0.027 0.000 2.194 152 G HA2 0.066 4.022 3.960 -0.006 0.000 0.236 152 G HA3 0.066 4.022 3.960 -0.006 0.000 0.236 152 G C 0.766 175.715 174.900 0.082 0.000 0.987 152 G CA 0.665 45.795 45.100 0.049 0.000 0.635 152 G HN 1.310 nan 8.290 nan 0.000 0.520 153 G N -1.244 107.567 108.800 0.019 0.000 3.085 153 G HA2 0.761 4.717 3.960 -0.006 0.000 0.264 153 G HA3 0.761 4.717 3.960 -0.006 0.000 0.264 153 G C -1.647 173.051 174.900 -0.338 0.000 1.206 153 G CA -0.193 44.879 45.100 -0.046 0.000 0.809 153 G HN 1.053 nan 8.290 nan 0.000 0.592 154 L N 0.292 121.213 121.223 -0.503 0.000 2.408 154 L HA 0.629 4.966 4.340 -0.006 0.000 0.268 154 L C -0.796 175.874 176.870 -0.333 0.000 0.986 154 L CA -0.608 53.890 54.840 -0.570 0.000 0.820 154 L CB 2.105 43.568 42.059 -0.994 0.000 1.303 154 L HN 0.460 nan 8.230 nan 0.000 0.411 155 E N 2.631 122.512 120.200 -0.531 0.000 2.191 155 E HA 0.690 5.036 4.350 -0.006 0.000 0.274 155 E C -0.678 175.551 176.600 -0.620 0.000 0.948 155 E CA -0.634 55.426 56.400 -0.567 0.000 0.802 155 E CB 2.093 31.404 29.700 -0.648 0.000 1.137 155 E HN 0.803 nan 8.360 nan 0.000 0.397 156 G N 1.749 110.380 108.800 -0.283 0.000 2.519 156 G HA2 0.645 4.602 3.960 -0.006 0.000 0.307 156 G HA3 0.645 4.602 3.960 -0.006 0.000 0.307 156 G C -0.645 174.228 174.900 -0.046 0.000 1.266 156 G CA -0.538 44.489 45.100 -0.122 0.000 0.970 156 G HN 0.166 nan 8.290 nan 0.000 0.481 157 R N -0.389 120.124 120.500 0.022 0.000 2.548 157 R HA 0.784 5.120 4.340 -0.006 0.000 0.280 157 R C -0.998 175.325 176.300 0.038 0.000 1.061 157 R CA -0.612 55.525 56.100 0.061 0.000 0.915 157 R CB 1.891 32.267 30.300 0.127 0.000 1.210 157 R HN 1.053 nan 8.270 nan 0.000 0.442 158 A N 1.951 124.768 122.820 -0.006 0.000 2.608 158 A HA 0.585 4.902 4.320 -0.006 0.000 0.292 158 A C -1.825 175.658 177.584 -0.170 0.000 1.066 158 A CA -0.885 51.092 52.037 -0.100 0.000 0.676 158 A CB 1.686 20.557 19.000 -0.215 0.000 1.277 158 A HN 0.590 nan 8.150 nan 0.000 0.413 159 D N 0.429 120.734 120.400 -0.159 0.000 2.375 159 D HA 0.631 5.268 4.640 -0.006 0.000 0.247 159 D C -0.774 175.395 176.300 -0.218 0.000 1.061 159 D CA -0.153 53.749 54.000 -0.163 0.000 0.834 159 D CB 1.577 42.344 40.800 -0.055 0.000 1.247 159 D HN 0.305 nan 8.370 nan 0.000 0.489 160 L N 1.228 122.287 121.223 -0.274 0.000 2.322 160 L HA 0.864 5.200 4.340 -0.006 0.000 0.269 160 L C -0.241 176.728 176.870 0.165 0.000 1.012 160 L CA -1.168 53.582 54.840 -0.149 0.000 0.815 160 L CB 1.458 43.225 42.059 -0.487 0.000 1.295 160 L HN 0.489 nan 8.230 nan 0.000 0.438 161 A N 1.551 124.546 122.820 0.292 0.000 2.343 161 A HA 0.760 5.076 4.320 -0.006 0.000 0.308 161 A C -1.392 176.415 177.584 0.372 0.000 1.092 161 A CA -0.461 51.761 52.037 0.309 0.000 0.751 161 A CB 1.191 20.307 19.000 0.193 0.000 1.203 161 A HN 0.608 nan 8.150 nan 0.000 0.452 162 L N 2.325 123.638 121.223 0.150 0.000 2.272 162 L HA 0.496 4.832 4.340 -0.006 0.000 0.289 162 L C 0.004 176.779 176.870 -0.158 0.000 1.032 162 L CA -0.065 54.610 54.840 -0.275 0.000 0.810 162 L CB 0.720 42.421 42.059 -0.597 0.000 1.205 162 L HN 0.664 nan 8.230 nan 0.000 0.422 163 K N 5.237 125.504 120.400 -0.222 0.000 2.202 163 K HA 0.579 4.896 4.320 -0.006 0.000 0.264 163 K C -1.063 175.387 176.600 -0.250 0.000 1.010 163 K CA -0.292 55.792 56.287 -0.338 0.000 0.940 163 K CB 0.874 33.216 32.500 -0.264 0.000 0.983 163 K HN 0.560 nan 8.250 nan 0.000 0.475 164 L N 0.938 122.016 121.223 -0.241 0.000 2.371 164 L HA 0.365 4.701 4.340 -0.006 0.000 0.262 164 L C -0.583 176.218 176.870 -0.115 0.000 1.006 164 L CA -1.405 53.348 54.840 -0.146 0.000 0.818 164 L CB 1.941 43.938 42.059 -0.103 0.000 1.354 164 L HN 0.250 nan 8.230 nan 0.000 0.415 165 V N 1.872 121.737 119.914 -0.082 0.000 2.485 165 V HA 0.315 4.432 4.120 -0.006 0.000 0.287 165 V C 1.051 177.116 176.094 -0.049 0.000 1.022 165 V CA 1.801 64.065 62.300 -0.060 0.000 1.067 165 V CB 0.251 32.045 31.823 -0.048 0.000 0.967 165 V HN 1.096 nan 8.190 nan 0.000 0.479 166 G N 3.662 112.437 108.800 -0.042 0.000 2.391 166 G HA2 0.058 4.014 3.960 -0.006 0.000 0.204 166 G HA3 0.058 4.014 3.960 -0.006 0.000 0.204 166 G C 1.027 175.909 174.900 -0.030 0.000 1.012 166 G CA 0.255 45.338 45.100 -0.029 0.000 0.651 166 G HN 2.046 nan 8.290 nan 0.000 0.494 167 G N -0.673 108.093 108.800 -0.058 0.000 2.201 167 G HA2 0.276 4.232 3.960 -0.006 0.000 0.212 167 G HA3 0.276 4.232 3.960 -0.006 0.000 0.212 167 G C 1.427 176.286 174.900 -0.068 0.000 0.994 167 G CA 1.030 46.093 45.100 -0.062 0.000 0.644 167 G HN 2.018 nan 8.290 nan 0.000 0.508 168 G N -0.801 107.973 108.800 -0.044 0.000 2.574 168 G HA2 0.655 4.611 3.960 -0.006 0.000 0.248 168 G HA3 0.655 4.611 3.960 -0.006 0.000 0.248 168 G C -0.437 174.432 174.900 -0.051 0.000 1.422 168 G CA -0.110 45.042 45.100 0.086 0.000 1.051 168 G HN 0.585 nan 8.290 nan 0.000 0.560 169 H N -2.466 116.615 119.070 0.017 0.000 3.008 169 H HA 0.613 5.165 4.556 -0.007 0.000 0.354 169 H C -1.307 174.044 175.328 0.039 0.000 1.252 169 H CA -0.670 55.390 56.048 0.020 0.000 1.117 169 H CB 1.877 31.659 29.762 0.034 0.000 1.857 169 H HN 0.491 nan 8.280 nan 0.000 0.547 170 L N 1.618 122.955 121.223 0.190 0.000 2.362 170 L HA 0.573 4.910 4.340 -0.006 0.000 0.275 170 L C -1.467 175.528 176.870 0.209 0.000 0.998 170 L CA -0.575 54.372 54.840 0.178 0.000 0.820 170 L CB 0.834 42.996 42.059 0.172 0.000 1.270 170 L HN 0.458 nan 8.230 nan 0.000 0.415 171 I N 3.812 124.486 120.570 0.173 0.000 2.664 171 I HA 0.613 4.780 4.170 -0.006 0.000 0.308 171 I C 0.126 176.304 176.117 0.102 0.000 0.984 171 I CA -0.719 60.662 61.300 0.135 0.000 1.213 171 I CB 1.292 39.340 38.000 0.080 0.000 1.379 171 I HN 0.889 nan 8.210 nan 0.000 0.501 172 C N 2.608 121.932 119.300 0.040 0.000 3.173 172 C HA 0.584 5.041 4.460 -0.006 0.000 0.310 172 C C -0.655 174.334 174.990 -0.003 0.000 1.306 172 C CA -1.004 57.965 59.018 -0.083 0.000 1.426 172 C CB 1.457 28.905 27.740 -0.487 0.000 1.800 172 C HN 0.821 nan 8.230 nan 0.000 0.470 173 N N 0.498 119.207 118.700 0.014 0.000 2.473 173 N HA 0.642 5.378 4.740 -0.006 0.000 0.291 173 N C -1.778 173.896 175.510 0.273 0.000 1.083 173 N CA -0.223 52.880 53.050 0.088 0.000 0.951 173 N CB 0.843 39.350 38.487 0.032 0.000 1.164 173 N HN 0.604 nan 8.380 nan 0.000 0.480 174 F N 2.049 121.899 119.950 -0.167 0.000 2.449 174 F HA 0.401 4.920 4.527 -0.013 0.000 0.342 174 F C 0.053 175.775 175.800 -0.129 0.000 1.127 174 F CA -0.830 57.062 58.000 -0.180 0.000 0.975 174 F CB 1.333 40.185 39.000 -0.247 0.000 1.146 174 F HN 0.168 nan 8.300 nan 0.000 0.444 175 K N 2.466 122.876 120.400 0.016 0.000 2.339 175 K HA 0.644 4.961 4.320 -0.006 0.000 0.264 175 K C -0.676 175.866 176.600 -0.095 0.000 0.986 175 K CA -0.472 55.801 56.287 -0.023 0.000 0.866 175 K CB 1.692 34.179 32.500 -0.022 0.000 1.103 175 K HN 0.506 nan 8.250 nan 0.000 0.441 176 T N 1.319 115.786 114.554 -0.146 0.000 2.876 176 T HA 0.410 4.757 4.350 -0.006 0.000 0.289 176 T C -0.617 173.826 174.700 -0.427 0.000 1.014 176 T CA -0.751 61.165 62.100 -0.307 0.000 0.986 176 T CB 1.754 70.379 68.868 -0.405 0.000 1.021 176 T HN 0.360 nan 8.240 nan 0.000 0.458 177 T N 2.767 117.044 114.554 -0.462 0.000 2.812 177 T HA 0.478 4.825 4.350 -0.006 0.000 0.282 177 T C -1.229 173.167 174.700 -0.507 0.000 0.990 177 T CA -0.594 61.255 62.100 -0.418 0.000 0.960 177 T CB 0.415 69.173 68.868 -0.183 0.000 0.948 177 T HN 0.442 nan 8.240 nan 0.000 0.438 178 Y N 2.498 122.759 120.300 -0.065 0.000 2.385 178 Y HA 0.484 5.032 4.550 -0.003 0.000 0.341 178 Y C 0.993 176.936 175.900 0.071 0.000 0.965 178 Y CA -1.096 57.037 58.100 0.054 0.000 1.180 178 Y CB 0.761 39.198 38.460 -0.038 0.000 1.139 178 Y HN 0.233 nan 8.280 nan 0.000 0.502 179 R N 1.512 122.193 120.500 0.301 0.000 2.532 179 R HA 0.431 4.768 4.340 -0.006 0.000 0.295 179 R C -0.258 176.240 176.300 0.330 0.000 0.968 179 R CA -0.867 55.397 56.100 0.273 0.000 0.916 179 R CB 2.073 32.457 30.300 0.139 0.000 1.124 179 R HN 0.533 nan 8.270 nan 0.000 0.463 180 S N 0.972 116.835 115.700 0.271 0.000 2.548 180 S HA 0.056 4.522 4.470 -0.006 0.000 0.277 180 S C 0.679 175.299 174.600 0.035 0.000 1.315 180 S CA -0.253 57.979 58.200 0.054 0.000 1.050 180 S CB 0.534 63.678 63.200 -0.093 0.000 0.918 180 S HN 0.468 nan 8.310 nan 0.000 0.497 181 K N 2.715 123.112 120.400 -0.005 0.000 2.596 181 K HA 0.165 4.482 4.320 -0.006 0.000 0.211 181 K C -0.198 176.372 176.600 -0.049 0.000 1.046 181 K CA 0.077 56.353 56.287 -0.018 0.000 1.202 181 K CB -0.063 32.416 32.500 -0.034 0.000 0.925 181 K HN 0.443 nan 8.250 nan 0.000 0.486 182 K N 1.209 121.574 120.400 -0.059 0.000 2.581 182 K HA 0.288 4.604 4.320 -0.006 0.000 0.249 182 K C -2.963 173.607 176.600 -0.050 0.000 0.966 182 K CA -1.882 54.364 56.287 -0.068 0.000 0.811 182 K CB 1.678 34.110 32.500 -0.113 0.000 1.223 182 K HN -0.222 nan 8.250 nan 0.000 0.438 183 P HA -0.034 nan 4.420 nan 0.000 0.263 183 P C 0.384 177.673 177.300 -0.018 0.000 1.195 183 P CA 0.207 63.298 63.100 -0.015 0.000 0.762 183 P CB 1.065 32.759 31.700 -0.011 0.000 0.799 184 A N 5.711 128.528 122.820 -0.005 0.000 1.883 184 A HA -0.391 3.926 4.320 -0.006 0.000 0.226 184 A C 1.927 179.506 177.584 -0.009 0.000 1.512 184 A CA 2.832 54.869 52.037 -0.000 0.000 0.738 184 A CB -1.553 17.456 19.000 0.016 0.000 0.848 184 A HN 0.634 nan 8.150 nan 0.000 0.477 185 K N -1.225 119.172 120.400 -0.005 0.000 2.317 185 K HA -0.290 4.027 4.320 -0.006 0.000 0.211 185 K C 1.272 177.864 176.600 -0.013 0.000 1.018 185 K CA 1.902 58.186 56.287 -0.006 0.000 0.925 185 K CB -0.562 31.935 32.500 -0.005 0.000 0.877 185 K HN 0.559 nan 8.250 nan 0.000 0.490 186 N N 0.272 118.958 118.700 -0.023 0.000 2.461 186 N HA 0.056 4.792 4.740 -0.006 0.000 0.188 186 N C -0.662 174.817 175.510 -0.052 0.000 1.134 186 N CA 0.625 53.655 53.050 -0.033 0.000 0.878 186 N CB 0.216 38.680 38.487 -0.037 0.000 0.972 186 N HN 0.055 nan 8.380 nan 0.000 0.456 187 L N 0.328 121.521 121.223 -0.051 0.000 2.476 187 L HA 0.301 4.638 4.340 -0.006 0.000 0.269 187 L C 0.009 176.863 176.870 -0.026 0.000 0.965 187 L CA -0.528 54.270 54.840 -0.069 0.000 0.845 187 L CB 2.452 44.417 42.059 -0.156 0.000 1.259 187 L HN -0.285 nan 8.230 nan 0.000 0.403 188 K N 3.288 123.674 120.400 -0.024 0.000 2.416 188 K HA 0.398 4.714 4.320 -0.006 0.000 0.283 188 K C -0.237 176.373 176.600 0.017 0.000 1.037 188 K CA -0.311 55.974 56.287 -0.003 0.000 0.995 188 K CB 0.549 33.043 32.500 -0.010 0.000 0.938 188 K HN 0.470 nan 8.250 nan 0.000 0.475 189 M N 4.447 124.071 119.600 0.039 0.000 2.227 189 M HA 0.320 4.796 4.480 -0.006 0.000 0.316 189 M C -2.019 174.300 176.300 0.032 0.000 1.144 189 M CA -2.046 53.290 55.300 0.060 0.000 1.121 189 M CB 0.276 32.910 32.600 0.057 0.000 1.440 189 M HN 0.446 nan 8.290 nan 0.000 0.473 190 P HA 0.397 nan 4.420 nan 0.000 0.290 190 P C 0.208 177.571 177.300 0.105 0.000 1.283 190 P CA -0.430 62.672 63.100 0.004 0.000 0.869 190 P CB 0.886 32.518 31.700 -0.114 0.000 1.100 191 G N 0.540 109.428 108.800 0.148 0.000 2.519 191 G HA2 0.099 4.056 3.960 -0.006 0.000 0.161 191 G HA3 0.099 4.056 3.960 -0.006 0.000 0.161 191 G C -0.450 174.592 174.900 0.236 0.000 1.671 191 G CA -0.057 45.155 45.100 0.188 0.000 1.028 191 G HN 0.433 nan 8.290 nan 0.000 0.486 192 V N 0.630 120.675 119.914 0.217 0.000 2.481 192 V HA 0.605 4.722 4.120 -0.006 0.000 0.286 192 V C -0.397 175.831 176.094 0.224 0.000 1.042 192 V CA -0.209 62.188 62.300 0.162 0.000 0.928 192 V CB 0.652 32.503 31.823 0.046 0.000 0.986 192 V HN 0.676 nan 8.190 nan 0.000 0.462 193 Y N 3.765 123.907 120.300 -0.263 0.000 2.853 193 Y HA 0.786 5.335 4.550 -0.002 0.000 0.326 193 Y C -1.930 173.578 175.900 -0.653 0.000 1.384 193 Y CA -2.337 55.538 58.100 -0.374 0.000 1.077 193 Y CB 1.208 39.547 38.460 -0.200 0.000 1.395 193 Y HN 0.440 nan 8.280 nan 0.000 0.451 194 Y N -0.268 120.049 120.300 0.028 0.000 2.492 194 Y HA 0.714 5.259 4.550 -0.008 0.000 0.346 194 Y C -1.027 174.830 175.900 -0.071 0.000 0.997 194 Y CA -1.409 56.655 58.100 -0.061 0.000 1.025 194 Y CB 2.449 40.913 38.460 0.008 0.000 1.263 194 Y HN 0.541 nan 8.280 nan 0.000 0.454 195 V N 2.644 122.573 119.914 0.025 0.000 2.604 195 V HA 0.380 4.496 4.120 -0.006 0.000 0.305 195 V C -0.958 175.010 176.094 -0.210 0.000 1.043 195 V CA -0.890 61.315 62.300 -0.159 0.000 0.888 195 V CB 1.982 33.644 31.823 -0.269 0.000 0.995 195 V HN 0.710 nan 8.190 nan 0.000 0.429 196 D N 2.865 123.069 120.400 -0.328 0.000 2.256 196 D HA 0.498 5.134 4.640 -0.006 0.000 0.240 196 D C -1.111 174.927 176.300 -0.437 0.000 1.062 196 D CA 0.044 53.901 54.000 -0.238 0.000 0.832 196 D CB 1.929 42.638 40.800 -0.152 0.000 1.135 196 D HN 0.384 nan 8.370 nan 0.000 0.484 197 Y N 0.555 120.586 120.300 -0.449 0.000 2.602 197 Y HA 0.509 5.057 4.550 -0.004 0.000 0.330 197 Y C 0.620 176.265 175.900 -0.425 0.000 1.114 197 Y CA -0.972 56.823 58.100 -0.507 0.000 1.182 197 Y CB 1.779 39.781 38.460 -0.763 0.000 1.305 197 Y HN 0.075 nan 8.280 nan 0.000 0.502 198 R N 2.179 122.652 120.500 -0.046 0.000 2.531 198 R HA 0.460 4.797 4.340 -0.006 0.000 0.293 198 R C -2.255 174.104 176.300 0.099 0.000 1.124 198 R CA -0.512 55.603 56.100 0.026 0.000 0.945 198 R CB 1.085 31.412 30.300 0.044 0.000 1.195 198 R HN 0.837 nan 8.270 nan 0.000 0.433 199 L N 3.549 124.870 121.223 0.164 0.000 2.307 199 L HA 0.555 4.892 4.340 -0.006 0.000 0.284 199 L C -0.889 176.111 176.870 0.218 0.000 1.023 199 L CA -0.274 54.670 54.840 0.174 0.000 0.810 199 L CB 1.529 43.690 42.059 0.170 0.000 1.231 199 L HN 0.682 nan 8.230 nan 0.000 0.423 200 E N 2.800 123.117 120.200 0.196 0.000 2.369 200 E HA 0.424 4.770 4.350 -0.006 0.000 0.270 200 E C -1.468 175.225 176.600 0.155 0.000 0.909 200 E CA -1.077 55.432 56.400 0.182 0.000 0.775 200 E CB 2.378 32.171 29.700 0.156 0.000 1.270 200 E HN 0.421 nan 8.360 nan 0.000 0.445 201 R N 2.459 123.032 120.500 0.122 0.000 2.255 201 R HA 0.293 4.630 4.340 -0.006 0.000 0.326 201 R C -0.217 176.110 176.300 0.046 0.000 0.986 201 R CA -0.064 56.082 56.100 0.077 0.000 0.847 201 R CB 0.387 30.729 30.300 0.069 0.000 1.111 201 R HN 0.569 nan 8.270 nan 0.000 0.452 202 I N 2.367 122.953 120.570 0.026 0.000 3.939 202 I HA 0.233 4.399 4.170 -0.006 0.000 0.313 202 I C 0.173 176.296 176.117 0.009 0.000 1.274 202 I CA 0.325 61.636 61.300 0.018 0.000 1.301 202 I CB -0.374 37.639 38.000 0.022 0.000 1.105 202 I HN 0.657 nan 8.210 nan 0.000 0.427 203 K N 1.863 122.261 120.400 -0.003 0.000 2.578 203 K HA 0.342 4.659 4.320 -0.006 0.000 0.269 203 K C -1.415 175.176 176.600 -0.016 0.000 0.941 203 K CA -0.449 55.851 56.287 0.022 0.000 0.847 203 K CB 2.367 34.923 32.500 0.095 0.000 1.397 203 K HN 0.057 nan 8.250 nan 0.000 0.422 204 E N 1.657 121.863 120.200 0.011 0.000 2.433 204 E HA 0.864 5.210 4.350 -0.006 0.000 0.273 204 E C -1.689 174.958 176.600 0.079 0.000 0.950 204 E CA -1.021 55.373 56.400 -0.010 0.000 0.796 204 E CB 2.172 31.805 29.700 -0.111 0.000 1.330 204 E HN 0.684 nan 8.360 nan 0.000 0.455 205 A N 1.030 123.903 122.820 0.088 0.000 2.612 205 A HA 0.593 4.909 4.320 -0.006 0.000 0.293 205 A C -1.276 176.306 177.584 -0.003 0.000 1.075 205 A CA -0.364 51.688 52.037 0.025 0.000 0.680 205 A CB 0.862 19.848 19.000 -0.024 0.000 1.279 205 A HN 0.739 nan 8.150 nan 0.000 0.411 206 D N 1.692 122.075 120.400 -0.027 0.000 2.737 206 D HA -0.118 4.518 4.640 -0.006 0.000 0.238 206 D C -0.398 175.877 176.300 -0.042 0.000 1.157 206 D CA 1.566 55.548 54.000 -0.030 0.000 0.694 206 D CB -0.703 40.084 40.800 -0.020 0.000 1.021 206 D HN 0.757 nan 8.370 nan 0.000 0.420 207 K N 0.166 120.533 120.400 -0.054 0.000 3.311 207 K HA -0.262 4.055 4.320 -0.006 0.000 0.270 207 K C 0.529 177.068 176.600 -0.103 0.000 0.927 207 K CA 1.436 57.679 56.287 -0.072 0.000 0.706 207 K CB -1.497 30.963 32.500 -0.067 0.000 1.418 207 K HN 0.776 nan 8.250 nan 0.000 0.459 208 E N -2.877 117.242 120.200 -0.136 0.000 3.286 208 E HA -0.256 4.090 4.350 -0.006 0.000 0.292 208 E C 0.800 177.239 176.600 -0.269 0.000 0.928 208 E CA 1.304 57.546 56.400 -0.263 0.000 0.982 208 E CB -1.731 27.812 29.700 -0.263 0.000 1.500 208 E HN 0.773 nan 8.360 nan 0.000 0.441 209 T N -2.341 112.141 114.554 -0.119 0.000 3.088 209 T HA -0.033 4.314 4.350 -0.006 0.000 0.259 209 T C 0.297 174.989 174.700 -0.012 0.000 1.122 209 T CA 0.696 62.768 62.100 -0.047 0.000 1.095 209 T CB -0.030 68.844 68.868 0.010 0.000 0.930 209 T HN 0.352 nan 8.240 nan 0.000 0.508 210 Y N 1.092 121.275 120.300 -0.194 0.000 2.338 210 Y HA 0.592 5.139 4.550 -0.005 0.000 0.333 210 Y C -1.616 174.104 175.900 -0.301 0.000 0.968 210 Y CA -1.409 56.573 58.100 -0.196 0.000 1.123 210 Y CB 1.763 40.150 38.460 -0.121 0.000 1.165 210 Y HN -0.059 nan 8.280 nan 0.000 0.452 211 V N 5.923 125.279 119.914 -0.930 0.000 2.789 211 V HA 0.406 4.522 4.120 -0.006 0.000 0.311 211 V C -0.912 174.700 176.094 -0.804 0.000 1.073 211 V CA -1.048 60.763 62.300 -0.816 0.000 0.921 211 V CB 1.898 33.166 31.823 -0.925 0.000 1.009 211 V HN 0.772 nan 8.190 nan 0.000 0.426 212 E N 3.281 123.192 120.200 -0.481 0.000 2.176 212 E HA 0.552 4.899 4.350 -0.006 0.000 0.267 212 E C -1.207 175.320 176.600 -0.122 0.000 0.893 212 E CA -0.527 55.702 56.400 -0.285 0.000 0.761 212 E CB 1.962 31.587 29.700 -0.125 0.000 1.133 212 E HN 0.736 nan 8.360 nan 0.000 0.409 213 Q N 2.459 122.213 119.800 -0.076 0.000 2.375 213 Q HA 0.305 4.642 4.340 -0.006 0.000 0.271 213 Q C -1.666 174.373 176.000 0.065 0.000 1.074 213 Q CA -0.866 54.946 55.803 0.015 0.000 0.808 213 Q CB 1.964 30.711 28.738 0.014 0.000 1.327 213 Q HN 0.626 nan 8.270 nan 0.000 0.441 214 H N 0.946 120.019 119.070 0.004 0.000 2.690 214 H HA 0.535 5.088 4.556 -0.005 0.000 0.368 214 H C -1.687 173.653 175.328 0.019 0.000 1.150 214 H CA -0.441 55.605 56.048 -0.004 0.000 1.174 214 H CB 1.762 31.523 29.762 -0.003 0.000 1.684 214 H HN 0.590 nan 8.280 nan 0.000 0.538 215 E N 3.964 123.749 120.200 -0.691 0.000 2.304 215 E HA 0.418 4.764 4.350 -0.006 0.000 0.277 215 E C -1.854 174.542 176.600 -0.340 0.000 0.898 215 E CA -0.993 55.230 56.400 -0.296 0.000 0.764 215 E CB 2.360 31.988 29.700 -0.119 0.000 1.216 215 E HN 0.406 nan 8.360 nan 0.000 0.419 216 V N 2.998 122.848 119.914 -0.107 0.000 2.459 216 V HA 0.918 5.035 4.120 -0.006 0.000 0.295 216 V C -1.174 174.861 176.094 -0.098 0.000 1.029 216 V CA -0.037 62.226 62.300 -0.063 0.000 0.874 216 V CB 1.111 32.952 31.823 0.029 0.000 0.985 216 V HN 0.755 nan 8.190 nan 0.000 0.438 217 A N 6.018 128.750 122.820 -0.146 0.000 2.371 217 A HA 0.886 5.203 4.320 -0.006 0.000 0.311 217 A C -1.219 176.214 177.584 -0.252 0.000 1.068 217 A CA -0.562 51.276 52.037 -0.331 0.000 0.744 217 A CB 2.013 20.733 19.000 -0.467 0.000 1.239 217 A HN 1.178 nan 8.150 nan 0.000 0.435 218 V N 1.190 120.926 119.914 -0.297 0.000 2.588 218 V HA 0.743 4.860 4.120 -0.006 0.000 0.304 218 V C 0.316 176.264 176.094 -0.244 0.000 1.042 218 V CA -0.457 61.722 62.300 -0.202 0.000 0.877 218 V CB 1.590 33.335 31.823 -0.131 0.000 0.996 218 V HN 1.294 nan 8.190 nan 0.000 0.425 219 A N 5.543 128.184 122.820 -0.297 0.000 2.292 219 A HA 0.991 5.308 4.320 -0.006 0.000 0.319 219 A C -0.064 177.363 177.584 -0.262 0.000 1.206 219 A CA -0.576 51.261 52.037 -0.333 0.000 0.835 219 A CB 0.856 19.374 19.000 -0.804 0.000 1.164 219 A HN 1.073 nan 8.150 nan 0.000 0.505 220 R N 1.031 121.448 120.500 -0.139 0.000 2.733 220 R HA 0.578 4.915 4.340 -0.006 0.000 0.272 220 R C -1.527 174.754 176.300 -0.031 0.000 1.029 220 R CA -0.871 55.143 56.100 -0.144 0.000 0.888 220 R CB 0.618 30.897 30.300 -0.036 0.000 1.251 220 R HN 0.513 nan 8.270 nan 0.000 0.464 221 Y N -0.246 120.161 120.300 0.179 0.000 2.356 221 Y HA 0.433 4.979 4.550 -0.007 0.000 0.341 221 Y C 0.980 176.978 175.900 0.165 0.000 1.343 221 Y CA -0.631 57.629 58.100 0.267 0.000 1.570 221 Y CB 0.688 39.245 38.460 0.161 0.000 1.558 221 Y HN 0.564 nan 8.280 nan 0.000 0.557 222 C N 0.728 120.220 119.300 0.320 0.000 2.480 222 C HA 0.230 4.686 4.460 -0.006 0.000 0.358 222 C C 0.305 175.349 174.990 0.090 0.000 1.309 222 C CA -0.311 58.741 59.018 0.057 0.000 2.465 222 C CB -0.309 27.410 27.740 -0.035 0.000 2.379 222 C HN 0.936 nan 8.230 nan 0.000 0.642 223 D N 0.538 120.955 120.400 0.029 0.000 2.490 223 D HA 0.169 4.806 4.640 -0.006 0.000 0.246 223 D C -0.067 176.239 176.300 0.010 0.000 1.196 223 D CA -0.198 53.821 54.000 0.031 0.000 0.812 223 D CB -0.536 40.279 40.800 0.025 0.000 1.191 223 D HN 0.436 nan 8.370 nan 0.000 0.531 224 L N 3.392 124.613 121.223 -0.004 0.000 2.678 224 L HA 0.036 4.373 4.340 -0.006 0.000 0.285 224 L C -1.135 175.735 176.870 -0.001 0.000 1.233 224 L CA -0.350 54.486 54.840 -0.007 0.000 0.920 224 L CB -0.506 41.544 42.059 -0.015 0.000 1.176 224 L HN -0.003 nan 8.230 nan 0.000 0.495 225 P HA -0.025 nan 4.420 nan 0.000 0.287 225 P C -0.311 176.987 177.300 -0.004 0.000 1.282 225 P CA -0.309 62.789 63.100 -0.002 0.000 0.804 225 P CB 0.516 32.215 31.700 -0.003 0.000 1.323 226 S N -1.927 113.770 115.700 -0.005 0.000 2.481 226 S HA 0.150 4.617 4.470 -0.006 0.000 0.262 226 S C 0.246 174.842 174.600 -0.007 0.000 1.061 226 S CA -0.750 57.447 58.200 -0.006 0.000 1.039 226 S CB 0.103 63.297 63.200 -0.010 0.000 1.170 226 S HN 0.269 nan 8.310 nan 0.000 0.437 227 K N 3.268 123.665 120.400 -0.006 0.000 2.574 227 K HA 0.150 4.467 4.320 -0.006 0.000 0.193 227 K C 0.337 176.933 176.600 -0.007 0.000 1.035 227 K CA 0.634 56.918 56.287 -0.006 0.000 0.982 227 K CB -0.191 32.306 32.500 -0.005 0.000 0.795 227 K HN 0.511 nan 8.250 nan 0.000 0.491 228 L N 0.000 121.218 121.223 -0.008 0.000 2.949 228 L HA 0.000 4.337 4.340 -0.006 0.000 0.249 228 L CA 0.000 54.834 54.840 -0.009 0.000 0.813 228 L CB 0.000 42.054 42.059 -0.009 0.000 0.961 228 L HN 0.000 nan 8.230 nan 0.000 0.502