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 2a2o_1_G DATA FIRST_RESID 10 DATA SEQUENCE RKRTFAIPAS RLTGRLTTLK SDVPAADSLF WKLWNGSLDT AVQVLQTDYF DATA SEQUENCE KGIAAGTLDP NAYGSLXVQD GYYCFRGRDD YATAATCAQD ETLREFFKAK DATA SEQUENCE AKSYDEYNET YHQTWHLREA SGLIPGTDIK DYADYEAYVA GSLASPYXCV DATA SEQUENCE VXLPCEYLWP WIANFLDGYT PTNSLYRFWI EWNGGTPNGA YQXGNXLEQY DATA SEQUENCE RDKIDEDKAV EIFNTAXNYE LKVFTSSTIL 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 10 R HA 0.000 nan 4.340 nan 0.000 0.208 10 R C 0.000 175.920 176.300 -0.633 0.000 0.893 10 R CA 0.000 55.665 56.100 -0.724 0.000 0.921 10 R CB 0.000 29.415 30.300 -1.474 0.000 0.687 11 K N 4.089 124.244 120.400 -0.409 0.000 2.405 11 K HA -0.039 4.281 4.320 0.000 0.000 0.273 11 K C -0.047 176.408 176.600 -0.241 0.000 1.116 11 K CA 0.387 56.548 56.287 -0.210 0.000 1.155 11 K CB 0.118 32.540 32.500 -0.130 0.000 0.858 11 K HN 0.208 nan 8.250 nan 0.000 0.477 12 R N 3.767 124.109 120.500 -0.264 0.000 2.272 12 R HA 0.122 4.462 4.340 0.000 0.000 0.334 12 R C -0.884 175.001 176.300 -0.692 0.000 1.117 12 R CA 0.134 55.854 56.100 -0.633 0.000 0.966 12 R CB 0.204 30.213 30.300 -0.484 0.000 1.049 12 R HN 0.690 nan 8.270 nan 0.000 0.477 13 T N 3.168 117.184 114.554 -0.897 0.000 2.933 13 T HA 0.427 4.777 4.350 0.000 0.000 0.305 13 T C -0.685 173.428 174.700 -0.979 0.000 1.092 13 T CA -0.561 61.116 62.100 -0.705 0.000 1.008 13 T CB 0.735 69.409 68.868 -0.323 0.000 1.102 13 T HN 0.439 nan 8.240 nan 0.000 0.469 14 F N 2.198 121.985 119.950 -0.272 0.000 2.698 14 F HA 0.563 5.090 4.527 0.000 0.000 0.304 14 F C 1.326 177.054 175.800 -0.121 0.000 1.108 14 F CA -0.645 57.204 58.000 -0.251 0.000 1.263 14 F CB -0.003 38.799 39.000 -0.329 0.000 1.013 14 F HN 0.675 nan 8.300 nan 0.000 0.532 15 A N 0.957 123.778 122.820 0.003 0.000 2.466 15 A HA 0.386 4.706 4.320 0.000 0.000 0.238 15 A C 0.244 177.826 177.584 -0.004 0.000 1.074 15 A CA -0.161 51.889 52.037 0.021 0.000 0.774 15 A CB 0.005 19.007 19.000 0.003 0.000 1.015 15 A HN 0.310 nan 8.150 nan 0.000 0.498 16 I N 3.767 124.338 120.570 0.002 0.000 2.337 16 I HA 0.216 4.386 4.170 0.000 0.000 0.291 16 I C -1.687 174.433 176.117 0.004 0.000 1.046 16 I CA -1.637 59.653 61.300 -0.017 0.000 1.324 16 I CB 1.014 39.000 38.000 -0.023 0.000 1.409 16 I HN 0.515 nan 8.210 nan 0.000 0.494 17 P HA 0.084 nan 4.420 nan 0.000 0.274 17 P C 0.444 177.748 177.300 0.007 0.000 1.246 17 P CA -0.320 62.779 63.100 -0.001 0.000 0.795 17 P CB 1.014 32.708 31.700 -0.010 0.000 1.006 18 A N 1.993 124.819 122.820 0.009 0.000 1.948 18 A HA -0.213 4.107 4.320 0.000 0.000 0.220 18 A C 2.236 179.825 177.584 0.009 0.000 1.177 18 A CA 2.570 54.614 52.037 0.013 0.000 0.636 18 A CB -1.865 17.142 19.000 0.012 0.000 0.815 18 A HN 0.684 nan 8.150 nan 0.000 0.449 19 S N -0.612 115.091 115.700 0.005 0.000 2.442 19 S HA -0.103 4.367 4.470 0.000 0.000 0.236 19 S C 1.557 176.159 174.600 0.003 0.000 1.007 19 S CA 1.148 59.350 58.200 0.003 0.000 0.965 19 S CB -0.290 62.910 63.200 -0.000 0.000 0.773 19 S HN 0.638 nan 8.310 nan 0.000 0.504 20 R N 0.258 120.759 120.500 0.003 0.000 2.468 20 R HA 0.383 4.723 4.340 0.000 0.000 0.280 20 R C -0.385 175.920 176.300 0.009 0.000 0.963 20 R CA -0.112 55.989 56.100 0.001 0.000 1.083 20 R CB 0.107 30.402 30.300 -0.008 0.000 1.200 20 R HN 0.384 nan 8.270 nan 0.000 0.541 21 L N 2.611 123.844 121.223 0.017 0.000 2.423 21 L HA 0.143 4.483 4.340 0.000 0.000 0.249 21 L C 0.381 177.265 176.870 0.022 0.000 1.276 21 L CA -0.140 54.716 54.840 0.028 0.000 1.199 21 L CB -0.118 41.960 42.059 0.033 0.000 1.407 21 L HN 0.116 nan 8.230 nan 0.000 0.410 22 T N -2.628 111.939 114.554 0.020 0.000 2.927 22 T HA 0.815 5.165 4.350 0.000 0.000 0.286 22 T C 0.796 175.507 174.700 0.018 0.000 1.040 22 T CA 0.014 62.123 62.100 0.016 0.000 1.010 22 T CB 2.307 71.181 68.868 0.011 0.000 1.177 22 T HN 0.513 nan 8.240 nan 0.000 0.546 23 G N 1.463 110.271 108.800 0.014 0.000 2.622 23 G HA2 -0.354 3.606 3.960 0.000 0.000 0.307 23 G HA3 -0.354 3.606 3.960 0.000 0.000 0.307 23 G C 0.819 175.729 174.900 0.017 0.000 1.226 23 G CA 0.615 45.724 45.100 0.015 0.000 0.997 23 G HN 0.941 nan 8.290 nan 0.000 0.551 24 R N 0.201 120.713 120.500 0.020 0.000 2.285 24 R HA 0.199 4.539 4.340 0.000 0.000 0.213 24 R C 2.357 178.673 176.300 0.028 0.000 1.068 24 R CA 1.009 57.121 56.100 0.021 0.000 1.004 24 R CB -0.253 30.062 30.300 0.024 0.000 0.873 24 R HN 0.451 nan 8.270 nan 0.000 0.467 25 L N -0.218 121.027 121.223 0.038 0.000 2.592 25 L HA 0.063 4.403 4.340 0.000 0.000 0.227 25 L C 1.482 178.376 176.870 0.039 0.000 1.127 25 L CA 0.258 55.130 54.840 0.053 0.000 0.884 25 L CB -0.192 41.913 42.059 0.078 0.000 1.065 25 L HN 0.133 nan 8.230 nan 0.000 0.457 26 T N -0.599 113.970 114.554 0.025 0.000 2.685 26 T HA -0.222 4.128 4.350 0.000 0.000 0.268 26 T C 1.816 176.526 174.700 0.017 0.000 1.034 26 T CA 2.259 64.370 62.100 0.019 0.000 1.149 26 T CB -0.384 68.491 68.868 0.012 0.000 0.860 26 T HN 0.517 nan 8.240 nan 0.000 0.449 27 T N -0.556 114.005 114.554 0.012 0.000 3.107 27 T HA 0.319 4.669 4.350 0.000 0.000 0.249 27 T C 0.484 175.188 174.700 0.006 0.000 1.096 27 T CA -0.477 61.626 62.100 0.006 0.000 1.012 27 T CB -0.421 68.444 68.868 -0.004 0.000 0.977 27 T HN 0.142 nan 8.240 nan 0.000 0.527 28 L N 2.423 123.657 121.223 0.018 0.000 2.462 28 L HA 0.365 4.705 4.340 0.000 0.000 0.272 28 L C -0.098 176.789 176.870 0.028 0.000 1.166 28 L CA 0.180 55.033 54.840 0.022 0.000 0.880 28 L CB 0.103 42.195 42.059 0.056 0.000 1.142 28 L HN 0.101 nan 8.230 nan 0.000 0.473 29 K N 3.084 123.492 120.400 0.014 0.000 2.166 29 K HA 0.444 4.764 4.320 0.000 0.000 0.245 29 K C 0.365 176.984 176.600 0.032 0.000 0.967 29 K CA -0.517 55.781 56.287 0.018 0.000 0.863 29 K CB 1.564 34.064 32.500 -0.001 0.000 1.107 29 K HN 0.578 nan 8.250 nan 0.000 0.436 30 S N 0.920 116.651 115.700 0.052 0.000 2.602 30 S HA 0.035 4.505 4.470 0.000 0.000 0.240 30 S C -0.729 173.944 174.600 0.122 0.000 0.992 30 S CA -0.452 57.807 58.200 0.099 0.000 0.971 30 S CB -0.189 63.077 63.200 0.110 0.000 0.855 30 S HN 0.657 nan 8.310 nan 0.000 0.481 31 D N 1.201 121.621 120.400 0.033 0.000 2.360 31 D HA 0.221 4.861 4.640 0.000 0.000 0.242 31 D C 0.317 176.483 176.300 -0.223 0.000 1.184 31 D CA -0.622 53.366 54.000 -0.020 0.000 0.930 31 D CB 0.370 41.153 40.800 -0.028 0.000 1.161 31 D HN -0.036 nan 8.370 nan 0.000 0.447 32 V N 0.996 120.674 119.914 -0.394 0.000 2.557 32 V HA 0.129 4.249 4.120 0.000 0.000 0.301 32 V C -2.178 173.678 176.094 -0.396 0.000 1.026 32 V CA -1.038 60.777 62.300 -0.809 0.000 1.137 32 V CB 0.093 31.633 31.823 -0.471 0.000 0.917 32 V HN 0.514 nan 8.190 nan 0.000 0.484 33 P HA 0.251 nan 4.420 nan 0.000 0.270 33 P C -0.453 176.925 177.300 0.130 0.000 1.223 33 P CA 0.085 63.066 63.100 -0.199 0.000 0.785 33 P CB 0.441 31.889 31.700 -0.420 0.000 0.923 34 A N 2.016 124.898 122.820 0.103 0.000 2.406 34 A HA 0.380 4.700 4.320 0.000 0.000 0.243 34 A C 1.671 179.413 177.584 0.263 0.000 1.082 34 A CA 0.395 52.511 52.037 0.132 0.000 0.786 34 A CB -0.497 18.541 19.000 0.065 0.000 1.029 34 A HN 0.588 nan 8.150 nan 0.000 0.495 35 A N 0.812 123.712 122.820 0.133 0.000 1.978 35 A HA -0.140 4.180 4.320 0.000 0.000 0.220 35 A C 1.360 179.038 177.584 0.157 0.000 1.170 35 A CA 2.023 54.105 52.037 0.075 0.000 0.636 35 A CB -0.597 18.381 19.000 -0.036 0.000 0.810 35 A HN 0.909 nan 8.150 nan 0.000 0.448 36 D N 0.125 120.601 120.400 0.128 0.000 2.328 36 D HA 0.033 4.673 4.640 0.000 0.000 0.226 36 D C 0.791 177.168 176.300 0.129 0.000 1.066 36 D CA 0.529 54.593 54.000 0.107 0.000 0.861 36 D CB -0.866 39.970 40.800 0.061 0.000 0.912 36 D HN 0.386 nan 8.370 nan 0.000 0.521 37 S N -0.316 115.500 115.700 0.193 0.000 2.584 37 S HA 0.068 4.538 4.470 0.000 0.000 0.270 37 S C 1.179 175.860 174.600 0.136 0.000 1.346 37 S CA -0.850 57.441 58.200 0.151 0.000 1.018 37 S CB 1.260 64.555 63.200 0.159 0.000 0.899 37 S HN 0.090 nan 8.310 nan 0.000 0.542 38 L N 1.509 122.780 121.223 0.081 0.000 2.046 38 L HA 0.037 4.377 4.340 0.000 0.000 0.208 38 L C 1.976 178.852 176.870 0.010 0.000 1.077 38 L CA 1.670 56.535 54.840 0.042 0.000 0.747 38 L CB -1.350 40.728 42.059 0.031 0.000 0.896 38 L HN 0.855 nan 8.230 nan 0.000 0.432 39 F N -0.711 119.151 119.950 -0.147 0.000 2.043 39 F HA -0.330 4.197 4.527 -0.000 0.000 0.297 39 F C 1.931 177.539 175.800 -0.320 0.000 1.118 39 F CA 2.352 60.173 58.000 -0.298 0.000 1.202 39 F CB -0.710 38.034 39.000 -0.426 0.000 0.965 39 F HN 0.147 nan 8.300 nan 0.000 0.482 40 W N 0.724 122.123 121.300 0.166 0.000 2.436 40 W HA -0.085 4.575 4.660 -0.000 0.000 0.284 40 W C 2.628 179.127 176.519 -0.032 0.000 1.225 40 W CA 1.049 58.438 57.345 0.073 0.000 1.271 40 W CB -0.388 29.169 29.460 0.161 0.000 1.114 40 W HN -0.030 nan 8.180 nan 0.000 0.559 41 K N 0.888 121.375 120.400 0.146 0.000 2.057 41 K HA -0.200 4.120 4.320 0.000 0.000 0.207 41 K C 1.746 178.274 176.600 -0.120 0.000 1.049 41 K CA 1.453 57.758 56.287 0.030 0.000 0.931 41 K CB -0.474 32.037 32.500 0.018 0.000 0.714 41 K HN 0.205 nan 8.250 nan 0.000 0.440 42 L N -0.033 121.001 121.223 -0.315 0.000 2.005 42 L HA -0.190 4.150 4.340 0.000 0.000 0.207 42 L C 2.609 179.064 176.870 -0.691 0.000 1.072 42 L CA 1.458 55.862 54.840 -0.727 0.000 0.744 42 L CB -0.740 40.535 42.059 -1.307 0.000 0.895 42 L HN 0.496 nan 8.230 nan 0.000 0.433 43 W N 1.680 122.568 121.300 -0.687 0.000 2.355 43 W HA -0.226 4.434 4.660 0.000 0.000 0.309 43 W C 2.206 178.687 176.519 -0.064 0.000 1.206 43 W CA 1.669 58.839 57.345 -0.292 0.000 1.284 43 W CB -0.269 28.968 29.460 -0.372 0.000 1.145 43 W HN 0.276 nan 8.180 nan 0.000 0.502 44 N N 0.486 119.168 118.700 -0.031 0.000 2.149 44 N HA -0.132 4.608 4.740 0.000 0.000 0.188 44 N C 1.874 177.272 175.510 -0.186 0.000 1.019 44 N CA 1.968 54.964 53.050 -0.090 0.000 0.857 44 N CB -1.320 37.211 38.487 0.074 0.000 0.997 44 N HN 0.289 nan 8.380 nan 0.000 0.426 45 G N -0.380 108.324 108.800 -0.159 0.000 2.598 45 G HA2 -0.122 3.838 3.960 0.000 0.000 0.215 45 G HA3 -0.122 3.838 3.960 0.000 0.000 0.215 45 G C 1.170 175.980 174.900 -0.151 0.000 1.131 45 G CA 0.953 45.976 45.100 -0.128 0.000 0.785 45 G HN 0.485 nan 8.290 nan 0.000 0.539 46 S N -0.478 115.080 115.700 -0.237 0.000 2.593 46 S HA 0.205 4.675 4.470 0.000 0.000 0.236 46 S C 1.725 176.042 174.600 -0.472 0.000 0.991 46 S CA -0.182 57.874 58.200 -0.240 0.000 0.963 46 S CB 0.338 63.507 63.200 -0.051 0.000 0.865 46 S HN 0.087 nan 8.310 nan 0.000 0.488 47 L N 2.810 123.691 121.223 -0.570 0.000 2.079 47 L HA -0.030 4.310 4.340 0.000 0.000 0.210 47 L C 1.895 178.547 176.870 -0.363 0.000 1.081 47 L CA 2.318 56.774 54.840 -0.640 0.000 0.752 47 L CB -0.913 40.885 42.059 -0.436 0.000 0.896 47 L HN 0.425 nan 8.230 nan 0.000 0.433 48 D N -1.772 118.488 120.400 -0.234 0.000 2.149 48 D HA -0.204 4.436 4.640 0.000 0.000 0.198 48 D C 1.863 178.074 176.300 -0.149 0.000 0.990 48 D CA 1.771 55.683 54.000 -0.147 0.000 0.839 48 D CB 0.048 40.785 40.800 -0.104 0.000 0.948 48 D HN 0.403 nan 8.370 nan 0.000 0.460 49 T N -0.505 113.940 114.554 -0.181 0.000 2.777 49 T HA -0.071 4.279 4.350 0.000 0.000 0.266 49 T C 1.979 176.591 174.700 -0.146 0.000 1.040 49 T CA 1.330 63.342 62.100 -0.147 0.000 1.141 49 T CB -0.527 68.254 68.868 -0.146 0.000 0.868 49 T HN 0.285 nan 8.240 nan 0.000 0.444 50 A N 1.088 123.757 122.820 -0.252 0.000 1.908 50 A HA -0.069 4.251 4.320 0.000 0.000 0.218 50 A C 2.576 180.116 177.584 -0.072 0.000 1.181 50 A CA 1.403 53.312 52.037 -0.214 0.000 0.627 50 A CB -1.077 17.555 19.000 -0.614 0.000 0.818 50 A HN 0.354 nan 8.150 nan 0.000 0.445 51 V N -0.029 119.830 119.914 -0.091 0.000 2.407 51 V HA -0.318 3.802 4.120 0.000 0.000 0.248 51 V C 2.604 178.652 176.094 -0.077 0.000 1.055 51 V CA 2.236 64.508 62.300 -0.047 0.000 1.049 51 V CB -0.888 30.917 31.823 -0.031 0.000 0.662 51 V HN 0.647 nan 8.190 nan 0.000 0.455 52 Q N -0.666 119.093 119.800 -0.069 0.000 2.170 52 Q HA -0.151 4.189 4.340 0.000 0.000 0.203 52 Q C 2.339 178.318 176.000 -0.036 0.000 0.976 52 Q CA 1.531 57.302 55.803 -0.053 0.000 0.858 52 Q CB -0.250 28.458 28.738 -0.049 0.000 0.907 52 Q HN 0.559 nan 8.270 nan 0.000 0.433 53 V N 1.202 121.097 119.914 -0.031 0.000 2.332 53 V HA -0.267 3.853 4.120 0.000 0.000 0.248 53 V C 2.122 178.177 176.094 -0.066 0.000 1.055 53 V CA 1.560 63.851 62.300 -0.016 0.000 1.038 53 V CB -0.489 31.316 31.823 -0.030 0.000 0.651 53 V HN 0.380 nan 8.190 nan 0.000 0.450 54 L N -0.395 120.729 121.223 -0.165 0.000 2.265 54 L HA -0.159 4.181 4.340 0.000 0.000 0.215 54 L C 2.348 179.135 176.870 -0.138 0.000 1.117 54 L CA 1.022 55.708 54.840 -0.257 0.000 0.782 54 L CB -0.430 41.359 42.059 -0.450 0.000 0.914 54 L HN 0.355 nan 8.230 nan 0.000 0.441 55 Q N -0.165 119.582 119.800 -0.088 0.000 2.360 55 Q HA 0.058 4.398 4.340 0.000 0.000 0.202 55 Q C 0.815 176.799 176.000 -0.027 0.000 0.915 55 Q CA 0.210 55.976 55.803 -0.062 0.000 0.943 55 Q CB -0.045 28.659 28.738 -0.057 0.000 1.064 55 Q HN 0.518 nan 8.270 nan 0.000 0.511 56 T N -1.651 112.908 114.554 0.008 0.000 2.898 56 T HA 0.083 4.433 4.350 0.000 0.000 0.301 56 T C 0.819 175.513 174.700 -0.009 0.000 1.049 56 T CA -0.525 61.589 62.100 0.023 0.000 1.095 56 T CB 1.073 69.986 68.868 0.074 0.000 0.976 56 T HN -0.107 nan 8.240 nan 0.000 0.539 57 D N -0.114 120.274 120.400 -0.020 0.000 2.178 57 D HA -0.093 4.547 4.640 0.000 0.000 0.201 57 D C 1.415 177.639 176.300 -0.127 0.000 0.980 57 D CA 1.189 55.152 54.000 -0.061 0.000 0.842 57 D CB -0.430 40.343 40.800 -0.044 0.000 0.948 57 D HN 0.749 nan 8.370 nan 0.000 0.472 58 Y N 0.376 120.525 120.300 -0.252 0.000 2.053 58 Y HA -0.299 4.251 4.550 0.000 0.000 0.277 58 Y C 2.029 177.528 175.900 -0.668 0.000 1.159 58 Y CA 1.722 59.541 58.100 -0.469 0.000 1.125 58 Y CB -0.427 37.705 38.460 -0.547 0.000 0.969 58 Y HN -0.136 nan 8.280 nan 0.000 0.492 59 F N 0.180 120.006 119.950 -0.206 0.000 2.367 59 F HA -0.034 4.493 4.527 0.000 0.000 0.298 59 F C 2.165 177.764 175.800 -0.335 0.000 1.094 59 F CA 1.181 58.956 58.000 -0.375 0.000 1.409 59 F CB -0.468 38.291 39.000 -0.400 0.000 1.064 59 F HN -0.055 nan 8.300 nan 0.000 0.528 60 K N -0.104 120.228 120.400 -0.114 0.000 2.097 60 K HA -0.112 4.208 4.320 0.000 0.000 0.206 60 K C 2.435 178.925 176.600 -0.183 0.000 1.049 60 K CA 1.246 57.458 56.287 -0.124 0.000 0.933 60 K CB -0.804 31.638 32.500 -0.097 0.000 0.717 60 K HN 0.351 nan 8.250 nan 0.000 0.442 61 G N 1.483 110.108 108.800 -0.292 0.000 2.408 61 G HA2 -0.187 3.773 3.960 0.000 0.000 0.217 61 G HA3 -0.187 3.773 3.960 0.000 0.000 0.217 61 G C 1.448 176.071 174.900 -0.461 0.000 1.150 61 G CA 0.335 45.217 45.100 -0.363 0.000 0.776 61 G HN 0.043 nan 8.290 nan 0.000 0.542 62 I N 1.865 122.068 120.570 -0.611 0.000 2.127 62 I HA -0.187 3.983 4.170 0.000 0.000 0.241 62 I C 3.285 179.265 176.117 -0.228 0.000 1.075 62 I CA 1.482 62.447 61.300 -0.558 0.000 1.334 62 I CB -1.228 36.412 38.000 -0.601 0.000 1.040 62 I HN 0.271 nan 8.210 nan 0.000 0.405 63 A N 0.722 123.452 122.820 -0.149 0.000 1.902 63 A HA -0.103 4.217 4.320 0.000 0.000 0.217 63 A C 2.447 180.016 177.584 -0.025 0.000 1.181 63 A CA 1.994 54.006 52.037 -0.042 0.000 0.623 63 A CB -0.716 18.281 19.000 -0.005 0.000 0.818 63 A HN 0.447 nan 8.150 nan 0.000 0.443 64 A N -2.066 120.721 122.820 -0.055 0.000 2.119 64 A HA 0.385 4.705 4.320 0.000 0.000 0.216 64 A C 1.932 179.513 177.584 -0.005 0.000 1.152 64 A CA 1.333 53.354 52.037 -0.027 0.000 0.708 64 A CB -0.888 18.087 19.000 -0.041 0.000 0.805 64 A HN 1.943 nan 8.150 nan 0.000 0.460 65 G N -1.194 107.612 108.800 0.010 0.000 2.143 65 G HA2 -0.287 3.673 3.960 0.000 0.000 0.248 65 G HA3 -0.287 3.673 3.960 0.000 0.000 0.248 65 G C 0.740 175.724 174.900 0.140 0.000 0.991 65 G CA 1.432 46.608 45.100 0.125 0.000 0.689 65 G HN 1.362 nan 8.290 nan 0.000 0.522 66 T N -2.381 112.187 114.554 0.024 0.000 3.044 66 T HA 0.530 4.880 4.350 0.000 0.000 0.260 66 T C 0.938 175.612 174.700 -0.043 0.000 1.019 66 T CA 0.328 62.437 62.100 0.015 0.000 0.921 66 T CB 0.647 69.502 68.868 -0.022 0.000 1.053 66 T HN 0.984 nan 8.240 nan 0.000 0.533 67 L N 3.641 124.731 121.223 -0.221 0.000 2.578 67 L HA 0.200 4.540 4.340 0.000 0.000 0.279 67 L C 0.181 177.002 176.870 -0.082 0.000 1.227 67 L CA 0.061 54.675 54.840 -0.377 0.000 0.900 67 L CB -0.102 41.363 42.059 -0.990 0.000 1.144 67 L HN 0.180 nan 8.230 nan 0.000 0.496 68 D N 7.152 127.533 120.400 -0.033 0.000 2.472 68 D HA 0.009 4.649 4.640 0.000 0.000 0.248 68 D C -1.719 174.688 176.300 0.179 0.000 1.174 68 D CA -1.323 52.722 54.000 0.075 0.000 0.883 68 D CB 1.419 42.252 40.800 0.056 0.000 1.149 68 D HN 0.430 nan 8.370 nan 0.000 0.488 69 P HA -0.106 nan 4.420 nan 0.000 0.219 69 P C 0.938 178.452 177.300 0.356 0.000 1.146 69 P CA 0.767 64.086 63.100 0.366 0.000 0.808 69 P CB 0.280 32.137 31.700 0.262 0.000 0.779 70 N N -0.440 118.403 118.700 0.238 0.000 2.188 70 N HA -0.087 4.653 4.740 0.000 0.000 0.184 70 N C 1.674 177.302 175.510 0.196 0.000 1.018 70 N CA 1.411 54.583 53.050 0.204 0.000 0.858 70 N CB -0.477 38.092 38.487 0.138 0.000 0.989 70 N HN 0.110 nan 8.380 nan 0.000 0.426 71 A N 0.689 123.617 122.820 0.180 0.000 1.897 71 A HA -0.154 4.166 4.320 0.000 0.000 0.215 71 A C 2.106 179.832 177.584 0.237 0.000 1.181 71 A CA 0.801 52.934 52.037 0.161 0.000 0.620 71 A CB -0.937 18.127 19.000 0.107 0.000 0.821 71 A HN 0.363 nan 8.150 nan 0.000 0.443 72 Y N 0.951 121.362 120.300 0.186 0.000 2.128 72 Y HA -0.149 4.401 4.550 0.000 0.000 0.284 72 Y C 2.408 178.499 175.900 0.318 0.000 1.154 72 Y CA 1.795 60.072 58.100 0.295 0.000 1.149 72 Y CB -0.763 37.930 38.460 0.388 0.000 0.976 72 Y HN 0.208 nan 8.280 nan 0.000 0.505 73 G N -1.396 107.576 108.800 0.285 0.000 2.394 73 G HA2 -0.259 3.701 3.960 0.000 0.000 0.215 73 G HA3 -0.259 3.701 3.960 0.000 0.000 0.215 73 G C 1.888 176.820 174.900 0.053 0.000 1.165 73 G CA 0.902 46.142 45.100 0.233 0.000 0.784 73 G HN 0.479 nan 8.290 nan 0.000 0.535 74 S N -0.415 115.342 115.700 0.095 0.000 2.374 74 S HA -0.061 4.409 4.470 0.000 0.000 0.227 74 S C 1.440 176.016 174.600 -0.039 0.000 1.037 74 S CA 0.748 58.974 58.200 0.043 0.000 1.024 74 S CB -0.371 62.867 63.200 0.063 0.000 0.861 74 S HN 0.196 nan 8.310 nan 0.000 0.456 78 Q N 0.492 120.203 119.800 -0.148 0.000 2.172 78 Q HA -0.171 4.169 4.340 0.000 0.000 0.200 78 Q C 1.488 177.428 176.000 -0.100 0.000 0.964 78 Q CA 1.720 57.460 55.803 -0.106 0.000 0.855 78 Q CB -0.038 28.636 28.738 -0.107 0.000 0.918 78 Q HN 0.628 nan 8.270 nan 0.000 0.444 79 D N 0.103 120.399 120.400 -0.173 0.000 2.178 79 D HA -0.099 4.541 4.640 0.000 0.000 0.202 79 D C 1.841 177.794 176.300 -0.578 0.000 0.974 79 D CA 1.224 55.116 54.000 -0.179 0.000 0.841 79 D CB -0.319 40.493 40.800 0.020 0.000 0.953 79 D HN 0.357 nan 8.370 nan 0.000 0.478 80 G N 0.092 108.237 108.800 -1.093 0.000 2.433 80 G HA2 -0.327 3.633 3.960 0.000 0.000 0.216 80 G HA3 -0.327 3.633 3.960 0.000 0.000 0.216 80 G C 1.587 175.709 174.900 -1.297 0.000 1.186 80 G CA 0.798 44.705 45.100 -1.988 0.000 0.779 80 G HN 0.309 nan 8.290 nan 0.000 0.543 81 Y N 0.364 120.274 120.300 -0.650 0.000 2.069 81 Y HA -0.319 4.231 4.550 -0.000 0.000 0.278 81 Y C 2.505 178.285 175.900 -0.200 0.000 1.175 81 Y CA 2.264 60.212 58.100 -0.253 0.000 1.134 81 Y CB -0.609 37.783 38.460 -0.112 0.000 0.965 81 Y HN 0.279 nan 8.280 nan 0.000 0.498 82 Y N -0.106 120.052 120.300 -0.236 0.000 2.165 82 Y HA -0.294 4.256 4.550 -0.000 0.000 0.286 82 Y C 2.466 178.180 175.900 -0.308 0.000 1.155 82 Y CA 1.855 59.789 58.100 -0.277 0.000 1.164 82 Y CB -0.940 37.402 38.460 -0.197 0.000 0.978 82 Y HN 0.303 nan 8.280 nan 0.000 0.513 83 C N -0.266 118.915 119.300 -0.199 0.000 2.457 83 C HA -0.092 4.368 4.460 0.000 0.000 0.278 83 C C 2.508 177.508 174.990 0.017 0.000 1.309 83 C CA 0.427 59.423 59.018 -0.037 0.000 1.735 83 C CB -1.686 26.133 27.740 0.132 0.000 1.992 83 C HN 0.573 nan 8.230 nan 0.000 0.493 84 F N 1.639 121.492 119.950 -0.163 0.000 2.102 84 F HA -0.092 4.435 4.527 -0.000 0.000 0.298 84 F C 2.577 178.223 175.800 -0.257 0.000 1.105 84 F CA 1.256 59.162 58.000 -0.156 0.000 1.239 84 F CB -1.074 37.815 39.000 -0.184 0.000 0.991 84 F HN 0.218 nan 8.300 nan 0.000 0.474 85 R N -0.259 120.097 120.500 -0.239 0.000 2.092 85 R HA -0.062 4.278 4.340 0.000 0.000 0.231 85 R C 2.557 178.589 176.300 -0.446 0.000 1.119 85 R CA 1.085 56.953 56.100 -0.387 0.000 0.970 85 R CB -1.141 28.815 30.300 -0.573 0.000 0.864 85 R HN 0.381 nan 8.270 nan 0.000 0.440 86 G N 1.348 109.802 108.800 -0.577 0.000 2.422 86 G HA2 -0.289 3.671 3.960 0.000 0.000 0.218 86 G HA3 -0.289 3.671 3.960 0.000 0.000 0.218 86 G C 1.491 175.986 174.900 -0.674 0.000 1.146 86 G CA 0.226 44.875 45.100 -0.751 0.000 0.769 86 G HN 0.165 nan 8.290 nan 0.000 0.547 87 R N 0.860 121.120 120.500 -0.400 0.000 2.083 87 R HA -0.102 4.238 4.340 0.000 0.000 0.237 87 R C 1.927 178.134 176.300 -0.154 0.000 1.137 87 R CA 1.859 57.847 56.100 -0.187 0.000 0.951 87 R CB -0.642 29.712 30.300 0.089 0.000 0.851 87 R HN 0.209 nan 8.270 nan 0.000 0.434 88 D N 0.835 121.132 120.400 -0.173 0.000 2.144 88 D HA -0.144 4.496 4.640 0.000 0.000 0.199 88 D C 1.485 177.650 176.300 -0.225 0.000 0.984 88 D CA 1.183 55.083 54.000 -0.165 0.000 0.834 88 D CB -0.326 40.377 40.800 -0.161 0.000 0.955 88 D HN 0.284 nan 8.370 nan 0.000 0.465 89 D N -0.358 119.835 120.400 -0.345 0.000 2.117 89 D HA -0.143 4.497 4.640 0.000 0.000 0.198 89 D C 1.981 177.997 176.300 -0.472 0.000 0.982 89 D CA 0.706 54.444 54.000 -0.436 0.000 0.828 89 D CB -0.428 40.023 40.800 -0.582 0.000 0.967 89 D HN 0.306 nan 8.370 nan 0.000 0.464 90 Y N 1.331 121.386 120.300 -0.408 0.000 2.224 90 Y HA -0.087 4.463 4.550 0.000 0.000 0.289 90 Y C 2.467 178.226 175.900 -0.235 0.000 1.146 90 Y CA 0.908 58.789 58.100 -0.365 0.000 1.182 90 Y CB -0.573 37.696 38.460 -0.318 0.000 0.983 90 Y HN -0.069 nan 8.280 nan 0.000 0.524 91 A N -0.798 121.996 122.820 -0.042 0.000 1.898 91 A HA -0.177 4.143 4.320 0.000 0.000 0.216 91 A C 2.309 179.850 177.584 -0.072 0.000 1.181 91 A CA 2.178 54.195 52.037 -0.035 0.000 0.620 91 A CB -1.179 17.796 19.000 -0.042 0.000 0.819 91 A HN 0.393 nan 8.150 nan 0.000 0.442 92 T N 0.310 114.782 114.554 -0.137 0.000 2.746 92 T HA -0.054 4.296 4.350 0.000 0.000 0.267 92 T C 2.205 176.805 174.700 -0.167 0.000 1.039 92 T CA 1.658 63.669 62.100 -0.149 0.000 1.142 92 T CB -0.426 68.326 68.868 -0.192 0.000 0.866 92 T HN 0.595 nan 8.240 nan 0.000 0.444 93 A N 1.288 123.937 122.820 -0.284 0.000 1.930 93 A HA 0.192 4.512 4.320 0.000 0.000 0.217 93 A C 2.629 180.171 177.584 -0.069 0.000 1.175 93 A CA 1.760 53.557 52.037 -0.400 0.000 0.627 93 A CB -1.027 17.337 19.000 -1.060 0.000 0.815 93 A HN 0.503 nan 8.150 nan 0.000 0.443 94 A N -0.941 121.918 122.820 0.064 0.000 1.902 94 A HA -0.092 4.228 4.320 0.000 0.000 0.217 94 A C 2.302 179.948 177.584 0.104 0.000 1.181 94 A CA 2.297 54.462 52.037 0.212 0.000 0.623 94 A CB -1.274 17.829 19.000 0.170 0.000 0.818 94 A HN 0.418 nan 8.150 nan 0.000 0.443 95 T N -0.198 114.376 114.554 0.033 0.000 2.746 95 T HA -0.174 4.176 4.350 0.000 0.000 0.267 95 T C 1.614 176.322 174.700 0.014 0.000 1.039 95 T CA 1.665 63.773 62.100 0.013 0.000 1.142 95 T CB -0.686 68.173 68.868 -0.015 0.000 0.866 95 T HN 0.812 nan 8.240 nan 0.000 0.444 96 C N 1.901 121.202 119.300 0.001 0.000 2.492 96 C HA 0.833 5.293 4.460 0.000 0.000 0.317 96 C C 1.077 176.090 174.990 0.039 0.000 1.347 96 C CA -2.114 56.907 59.018 0.005 0.000 1.759 96 C CB -1.998 25.726 27.740 -0.026 0.000 2.127 96 C HN 0.442 nan 8.230 nan 0.000 0.579 97 A N 1.681 124.554 122.820 0.088 0.000 2.511 97 A HA 0.300 4.620 4.320 0.000 0.000 0.242 97 A C 1.504 179.130 177.584 0.070 0.000 1.069 97 A CA 0.234 52.351 52.037 0.133 0.000 0.763 97 A CB 0.351 19.455 19.000 0.174 0.000 1.001 97 A HN 0.803 nan 8.150 nan 0.000 0.498 98 Q N 0.868 120.700 119.800 0.054 0.000 2.311 98 Q HA 0.032 4.372 4.340 0.000 0.000 0.203 98 Q C -0.205 175.824 176.000 0.048 0.000 0.954 98 Q CA 1.160 56.988 55.803 0.042 0.000 0.885 98 Q CB -0.133 28.629 28.738 0.039 0.000 0.963 98 Q HN 0.860 nan 8.270 nan 0.000 0.471 99 D N -1.327 119.100 120.400 0.044 0.000 2.664 99 D HA 0.127 4.767 4.640 0.000 0.000 0.292 99 D C -0.171 176.152 176.300 0.038 0.000 1.214 99 D CA -0.744 53.288 54.000 0.053 0.000 0.932 99 D CB 0.700 41.555 40.800 0.092 0.000 1.420 99 D HN -0.119 nan 8.370 nan 0.000 0.471 100 E N -0.921 119.302 120.200 0.040 0.000 2.285 100 E HA 0.023 4.373 4.350 0.000 0.000 0.194 100 E C 1.398 178.013 176.600 0.026 0.000 0.997 100 E CA 1.221 57.640 56.400 0.032 0.000 0.845 100 E CB -0.123 29.594 29.700 0.029 0.000 0.782 100 E HN 0.532 nan 8.360 nan 0.000 0.491 101 T N 0.521 115.096 114.554 0.035 0.000 2.708 101 T HA -0.105 4.245 4.350 0.000 0.000 0.266 101 T C 1.752 176.428 174.700 -0.039 0.000 1.037 101 T CA 1.037 63.155 62.100 0.029 0.000 1.146 101 T CB -0.205 68.712 68.868 0.082 0.000 0.865 101 T HN 0.141 nan 8.240 nan 0.000 0.435 102 L N 0.480 121.621 121.223 -0.137 0.000 2.093 102 L HA -0.041 4.299 4.340 0.000 0.000 0.208 102 L C 2.856 179.582 176.870 -0.240 0.000 1.085 102 L CA 1.138 55.740 54.840 -0.396 0.000 0.755 102 L CB -0.453 41.305 42.059 -0.501 0.000 0.904 102 L HN 0.192 nan 8.230 nan 0.000 0.435 103 R N 0.573 121.062 120.500 -0.018 0.000 2.083 103 R HA -0.209 4.131 4.340 0.000 0.000 0.237 103 R C 2.089 178.429 176.300 0.066 0.000 1.137 103 R CA 1.814 57.965 56.100 0.086 0.000 0.951 103 R CB -0.096 30.247 30.300 0.071 0.000 0.851 103 R HN 0.385 nan 8.270 nan 0.000 0.434 104 E N -0.558 119.661 120.200 0.032 0.000 2.072 104 E HA -0.208 4.142 4.350 0.000 0.000 0.191 104 E C 1.745 178.361 176.600 0.027 0.000 0.985 104 E CA 1.268 57.688 56.400 0.033 0.000 0.801 104 E CB -0.211 29.511 29.700 0.035 0.000 0.750 104 E HN 0.319 nan 8.360 nan 0.000 0.452 105 F N 0.821 120.675 119.950 -0.159 0.000 2.075 105 F HA -0.221 4.306 4.527 0.000 0.000 0.297 105 F C 1.821 177.561 175.800 -0.099 0.000 1.113 105 F CA 1.385 59.266 58.000 -0.198 0.000 1.218 105 F CB -0.224 38.554 39.000 -0.369 0.000 0.984 105 F HN -0.089 nan 8.300 nan 0.000 0.472 106 F N 1.046 120.992 119.950 -0.008 0.000 2.171 106 F HA -0.104 4.423 4.527 -0.000 0.000 0.300 106 F C 2.343 178.056 175.800 -0.145 0.000 1.090 106 F CA 1.233 59.194 58.000 -0.065 0.000 1.293 106 F CB -1.256 37.823 39.000 0.132 0.000 1.013 106 F HN -0.062 nan 8.300 nan 0.000 0.486 107 K N 0.055 120.508 120.400 0.089 0.000 2.063 107 K HA -0.158 4.162 4.320 0.000 0.000 0.208 107 K C 2.327 178.888 176.600 -0.065 0.000 1.048 107 K CA 1.363 57.661 56.287 0.017 0.000 0.928 107 K CB -0.528 31.985 32.500 0.020 0.000 0.713 107 K HN 0.227 nan 8.250 nan 0.000 0.442 108 A N 1.762 124.505 122.820 -0.128 0.000 1.930 108 A HA -0.161 4.159 4.320 0.000 0.000 0.217 108 A C 1.901 179.341 177.584 -0.239 0.000 1.175 108 A CA 1.364 53.305 52.037 -0.159 0.000 0.627 108 A CB -0.173 18.729 19.000 -0.163 0.000 0.815 108 A HN 0.085 nan 8.150 nan 0.000 0.443 109 K N 0.018 120.145 120.400 -0.455 0.000 2.057 109 K HA -0.033 4.287 4.320 0.000 0.000 0.207 109 K C 2.258 178.652 176.600 -0.344 0.000 1.049 109 K CA 1.277 57.201 56.287 -0.605 0.000 0.931 109 K CB -0.829 30.844 32.500 -1.379 0.000 0.714 109 K HN 0.445 nan 8.250 nan 0.000 0.440 110 A N 1.830 124.516 122.820 -0.223 0.000 1.908 110 A HA -0.230 4.090 4.320 0.000 0.000 0.218 110 A C 2.205 179.828 177.584 0.067 0.000 1.181 110 A CA 2.161 54.183 52.037 -0.025 0.000 0.627 110 A CB -0.351 18.656 19.000 0.012 0.000 0.818 110 A HN 0.234 nan 8.150 nan 0.000 0.445 111 K N 0.309 120.721 120.400 0.020 0.000 2.097 111 K HA -0.032 4.288 4.320 0.000 0.000 0.205 111 K C 2.087 178.737 176.600 0.083 0.000 1.050 111 K CA 1.893 58.208 56.287 0.046 0.000 0.938 111 K CB -0.476 32.028 32.500 0.007 0.000 0.718 111 K HN 0.344 nan 8.250 nan 0.000 0.442 112 S N -0.235 115.510 115.700 0.075 0.000 2.382 112 S HA -0.109 4.361 4.470 0.000 0.000 0.228 112 S C 1.641 176.390 174.600 0.247 0.000 1.027 112 S CA 1.199 59.467 58.200 0.113 0.000 0.991 112 S CB -0.487 62.759 63.200 0.077 0.000 0.823 112 S HN 0.318 nan 8.310 nan 0.000 0.469 113 Y N 2.234 122.649 120.300 0.192 0.000 2.181 113 Y HA -0.132 4.418 4.550 0.000 0.000 0.288 113 Y C 2.373 178.438 175.900 0.275 0.000 1.146 113 Y CA 1.052 59.339 58.100 0.312 0.000 1.164 113 Y CB -0.564 37.995 38.460 0.165 0.000 0.982 113 Y HN 0.184 nan 8.280 nan 0.000 0.515 114 D N 0.107 120.698 120.400 0.319 0.000 2.116 114 D HA -0.193 4.447 4.640 0.000 0.000 0.193 114 D C 1.944 178.356 176.300 0.186 0.000 0.998 114 D CA 1.681 55.821 54.000 0.233 0.000 0.836 114 D CB -0.252 40.636 40.800 0.146 0.000 0.951 114 D HN 0.497 nan 8.370 nan 0.000 0.449 115 E N -0.603 119.682 120.200 0.141 0.000 2.051 115 E HA -0.198 4.152 4.350 0.000 0.000 0.192 115 E C 2.086 178.716 176.600 0.050 0.000 0.991 115 E CA 0.668 57.113 56.400 0.075 0.000 0.799 115 E CB -0.225 29.500 29.700 0.042 0.000 0.748 115 E HN 0.317 nan 8.360 nan 0.000 0.449 116 Y N 2.223 122.502 120.300 -0.034 0.000 2.181 116 Y HA -0.185 4.365 4.550 0.000 0.000 0.288 116 Y C 1.716 177.594 175.900 -0.038 0.000 1.146 116 Y CA 1.408 59.429 58.100 -0.131 0.000 1.164 116 Y CB -0.145 38.161 38.460 -0.257 0.000 0.982 116 Y HN -0.019 nan 8.280 nan 0.000 0.515 117 N N 0.525 119.251 118.700 0.044 0.000 2.443 117 N HA -0.134 4.606 4.740 0.000 0.000 0.184 117 N C 1.489 177.033 175.510 0.057 0.000 1.037 117 N CA 0.985 54.117 53.050 0.136 0.000 0.896 117 N CB -0.276 38.477 38.487 0.443 0.000 0.959 117 N HN 0.395 nan 8.380 nan 0.000 0.442 118 E N -0.012 120.208 120.200 0.034 0.000 2.209 118 E HA -0.134 4.216 4.350 0.000 0.000 0.196 118 E C 1.872 178.416 176.600 -0.093 0.000 0.993 118 E CA 1.157 57.592 56.400 0.058 0.000 0.819 118 E CB -0.596 29.117 29.700 0.023 0.000 0.745 118 E HN 0.620 nan 8.360 nan 0.000 0.477 119 T N -1.686 112.652 114.554 -0.359 0.000 2.746 119 T HA -0.187 4.163 4.350 0.000 0.000 0.267 119 T C 1.874 176.465 174.700 -0.182 0.000 1.039 119 T CA 1.163 63.030 62.100 -0.389 0.000 1.142 119 T CB -0.580 67.869 68.868 -0.698 0.000 0.866 119 T HN 0.088 nan 8.240 nan 0.000 0.444 120 Y N 1.310 121.552 120.300 -0.096 0.000 2.263 120 Y HA 0.012 4.562 4.550 0.000 0.000 0.292 120 Y C 2.969 178.938 175.900 0.116 0.000 1.130 120 Y CA 0.781 58.874 58.100 -0.012 0.000 1.179 120 Y CB -0.671 37.607 38.460 -0.304 0.000 0.998 120 Y HN 0.378 nan 8.280 nan 0.000 0.532 121 H N -0.490 118.784 119.070 0.339 0.000 2.363 121 H HA -0.060 4.496 4.556 0.000 0.000 0.301 121 H C 1.768 177.108 175.328 0.021 0.000 1.074 121 H CA 1.602 57.773 56.048 0.205 0.000 1.354 121 H CB -0.047 29.792 29.762 0.129 0.000 1.397 121 H HN 0.484 nan 8.280 nan 0.000 0.516 122 Q N -0.457 119.378 119.800 0.058 0.000 2.159 122 Q HA 0.007 4.347 4.340 0.000 0.000 0.194 122 Q C 2.225 178.012 176.000 -0.355 0.000 0.968 122 Q CA 1.173 56.901 55.803 -0.126 0.000 0.837 122 Q CB 0.290 28.987 28.738 -0.068 0.000 0.920 122 Q HN 0.242 nan 8.270 nan 0.000 0.485 123 T N -0.250 114.167 114.554 -0.227 0.000 2.812 123 T HA -0.104 4.246 4.350 0.000 0.000 0.264 123 T C 0.819 175.251 174.700 -0.447 0.000 1.042 123 T CA 0.972 62.884 62.100 -0.313 0.000 1.140 123 T CB -0.184 68.567 68.868 -0.196 0.000 0.870 123 T HN 0.349 nan 8.240 nan 0.000 0.445 124 W N 0.711 121.960 121.300 -0.085 0.000 3.278 124 W HA 0.273 4.933 4.660 0.000 0.000 0.308 124 W C 0.371 177.004 176.519 0.190 0.000 1.253 124 W CA -0.395 57.017 57.345 0.112 0.000 1.759 124 W CB -0.058 29.513 29.460 0.185 0.000 1.093 124 W HN 0.371 nan 8.180 nan 0.000 0.648 125 H N -0.757 118.480 119.070 0.279 0.000 2.862 125 H HA -0.157 4.399 4.556 0.000 0.000 0.290 125 H C -0.296 175.199 175.328 0.278 0.000 1.211 125 H CA 0.979 57.162 56.048 0.226 0.000 1.140 125 H CB -2.076 27.771 29.762 0.141 0.000 1.341 125 H HN 0.144 nan 8.280 nan 0.000 0.392 126 L N 0.643 122.116 121.223 0.416 0.000 2.282 126 L HA 0.316 4.656 4.340 0.000 0.000 0.288 126 L C 1.803 178.951 176.870 0.464 0.000 1.033 126 L CA -0.216 54.883 54.840 0.433 0.000 0.807 126 L CB 1.819 44.163 42.059 0.475 0.000 1.209 126 L HN 0.049 nan 8.230 nan 0.000 0.423 127 R N 2.403 123.092 120.500 0.314 0.000 2.062 127 R HA 0.039 4.379 4.340 0.000 0.000 0.226 127 R C -0.015 176.301 176.300 0.026 0.000 1.125 127 R CA 1.042 57.262 56.100 0.200 0.000 0.966 127 R CB 0.526 30.886 30.300 0.099 0.000 0.861 127 R HN 0.862 nan 8.270 nan 0.000 0.433 128 E N -3.606 116.570 120.200 -0.040 0.000 2.403 128 E HA 0.180 4.530 4.350 0.000 0.000 0.280 128 E C -0.519 176.125 176.600 0.074 0.000 1.101 128 E CA -0.056 56.179 56.400 -0.276 0.000 0.856 128 E CB 0.542 30.146 29.700 -0.159 0.000 1.303 128 E HN -0.032 nan 8.360 nan 0.000 0.441 129 A N 1.342 124.232 122.820 0.116 0.000 1.933 129 A HA -0.196 4.124 4.320 0.000 0.000 0.218 129 A C 2.157 179.900 177.584 0.265 0.000 1.175 129 A CA 2.542 54.749 52.037 0.283 0.000 0.628 129 A CB -0.983 18.028 19.000 0.019 0.000 0.814 129 A HN 0.794 nan 8.150 nan 0.000 0.444 130 S N -0.645 115.136 115.700 0.134 0.000 2.469 130 S HA 0.059 4.529 4.470 0.000 0.000 0.238 130 S C 1.685 176.352 174.600 0.112 0.000 0.998 130 S CA 1.158 59.426 58.200 0.113 0.000 0.957 130 S CB -0.694 62.539 63.200 0.054 0.000 0.764 130 S HN 0.677 nan 8.310 nan 0.000 0.514 131 G N 0.675 109.551 108.800 0.127 0.000 2.985 131 G HA2 0.398 4.358 3.960 0.000 0.000 0.209 131 G HA3 0.398 4.358 3.960 0.000 0.000 0.209 131 G C 0.270 175.249 174.900 0.132 0.000 1.165 131 G CA -0.271 44.900 45.100 0.119 0.000 0.776 131 G HN 0.474 nan 8.290 nan 0.000 0.541 132 L N 0.326 121.647 121.223 0.162 0.000 2.330 132 L HA 0.561 4.901 4.340 0.000 0.000 0.271 132 L C -0.432 176.453 176.870 0.025 0.000 1.013 132 L CA -1.030 53.880 54.840 0.116 0.000 0.816 132 L CB 2.318 44.485 42.059 0.179 0.000 1.287 132 L HN -0.132 nan 8.230 nan 0.000 0.435 133 I N 3.351 123.894 120.570 -0.044 0.000 2.388 133 I HA 0.260 4.430 4.170 0.000 0.000 0.281 133 I C -1.928 174.059 176.117 -0.217 0.000 1.046 133 I CA -1.637 59.599 61.300 -0.107 0.000 1.187 133 I CB 1.068 39.036 38.000 -0.054 0.000 1.351 133 I HN 0.371 nan 8.210 nan 0.000 0.472 134 P HA 0.186 nan 4.420 nan 0.000 0.274 134 P C 0.277 177.410 177.300 -0.277 0.000 1.231 134 P CA -0.106 62.670 63.100 -0.540 0.000 0.790 134 P CB 0.865 31.896 31.700 -1.115 0.000 0.951 135 G N 0.676 109.357 108.800 -0.198 0.000 2.636 135 G HA2 0.116 4.076 3.960 0.000 0.000 0.246 135 G HA3 0.116 4.076 3.960 0.000 0.000 0.246 135 G C 1.025 175.864 174.900 -0.101 0.000 1.216 135 G CA -0.208 44.822 45.100 -0.116 0.000 0.854 135 G HN 0.461 nan 8.290 nan 0.000 0.572 136 T N 0.484 115.004 114.554 -0.057 0.000 2.665 136 T HA -0.141 4.209 4.350 0.000 0.000 0.268 136 T C 1.902 176.600 174.700 -0.004 0.000 1.035 136 T CA 1.851 63.934 62.100 -0.028 0.000 1.151 136 T CB -0.197 68.665 68.868 -0.010 0.000 0.862 136 T HN 0.539 nan 8.240 nan 0.000 0.438 137 D N 0.531 120.936 120.400 0.008 0.000 2.097 137 D HA -0.017 4.623 4.640 0.000 0.000 0.197 137 D C 2.089 178.410 176.300 0.035 0.000 0.984 137 D CA 0.708 54.742 54.000 0.056 0.000 0.826 137 D CB -0.341 40.492 40.800 0.054 0.000 0.973 137 D HN 0.265 nan 8.370 nan 0.000 0.460 138 I N 0.974 121.554 120.570 0.018 0.000 2.315 138 I HA -0.239 3.931 4.170 0.000 0.000 0.248 138 I C 2.107 178.291 176.117 0.112 0.000 1.117 138 I CA 1.195 62.543 61.300 0.081 0.000 1.404 138 I CB -0.008 38.011 38.000 0.032 0.000 1.071 138 I HN -0.209 nan 8.210 nan 0.000 0.419 139 K N 0.930 121.337 120.400 0.012 0.000 2.032 139 K HA -0.214 4.106 4.320 0.000 0.000 0.209 139 K C 1.704 178.328 176.600 0.039 0.000 1.048 139 K CA 2.138 58.455 56.287 0.051 0.000 0.927 139 K CB -0.579 31.894 32.500 -0.045 0.000 0.712 139 K HN 0.289 nan 8.250 nan 0.000 0.441 140 D N -0.745 119.633 120.400 -0.036 0.000 2.117 140 D HA -0.175 4.465 4.640 0.000 0.000 0.197 140 D C 1.739 177.810 176.300 -0.382 0.000 0.987 140 D CA 0.971 54.901 54.000 -0.118 0.000 0.829 140 D CB -0.402 40.384 40.800 -0.023 0.000 0.961 140 D HN 0.224 nan 8.370 nan 0.000 0.460 141 Y N 1.669 121.501 120.300 -0.780 0.000 2.145 141 Y HA -0.108 4.442 4.550 0.000 0.000 0.286 141 Y C 2.275 178.073 175.900 -0.171 0.000 1.145 141 Y CA 1.165 58.790 58.100 -0.792 0.000 1.148 141 Y CB -0.896 37.318 38.460 -0.409 0.000 0.981 141 Y HN -0.055 nan 8.280 nan 0.000 0.507 142 A N 0.100 122.947 122.820 0.045 0.000 1.933 142 A HA -0.194 4.126 4.320 0.000 0.000 0.218 142 A C 2.002 179.549 177.584 -0.061 0.000 1.175 142 A CA 1.940 53.922 52.037 -0.091 0.000 0.628 142 A CB -0.774 18.203 19.000 -0.039 0.000 0.814 142 A HN 0.465 nan 8.150 nan 0.000 0.444 143 D N -1.784 118.627 120.400 0.020 0.000 2.144 143 D HA -0.147 4.493 4.640 0.000 0.000 0.199 143 D C 1.649 178.013 176.300 0.106 0.000 0.984 143 D CA 1.400 55.425 54.000 0.042 0.000 0.834 143 D CB -0.409 40.425 40.800 0.056 0.000 0.955 143 D HN 0.590 nan 8.370 nan 0.000 0.465 144 Y N 1.868 122.182 120.300 0.023 0.000 2.181 144 Y HA -0.151 4.399 4.550 -0.000 0.000 0.288 144 Y C 2.047 178.026 175.900 0.132 0.000 1.146 144 Y CA 1.566 59.750 58.100 0.140 0.000 1.164 144 Y CB -0.070 38.513 38.460 0.205 0.000 0.982 144 Y HN -0.013 nan 8.280 nan 0.000 0.515 145 E N -0.265 119.938 120.200 0.004 0.000 2.110 145 E HA -0.212 4.138 4.350 0.000 0.000 0.193 145 E C 2.339 178.777 176.600 -0.271 0.000 0.988 145 E CA 0.970 57.253 56.400 -0.195 0.000 0.804 145 E CB -0.320 29.218 29.700 -0.269 0.000 0.745 145 E HN 0.557 nan 8.360 nan 0.000 0.458 146 A N 0.915 123.616 122.820 -0.199 0.000 1.933 146 A HA -0.211 4.109 4.320 0.000 0.000 0.218 146 A C 2.039 179.540 177.584 -0.139 0.000 1.175 146 A CA 1.341 53.265 52.037 -0.188 0.000 0.628 146 A CB -0.692 18.227 19.000 -0.136 0.000 0.814 146 A HN 0.422 nan 8.150 nan 0.000 0.444 147 Y N 0.807 120.983 120.300 -0.207 0.000 2.145 147 Y HA -0.180 4.370 4.550 -0.000 0.000 0.286 147 Y C 2.239 177.988 175.900 -0.250 0.000 1.145 147 Y CA 1.881 59.863 58.100 -0.197 0.000 1.148 147 Y CB -0.642 37.715 38.460 -0.170 0.000 0.981 147 Y HN 0.045 nan 8.280 nan 0.000 0.507 148 V N 0.969 120.504 119.914 -0.632 0.000 2.287 148 V HA -0.354 3.766 4.120 0.000 0.000 0.248 148 V C 2.777 178.600 176.094 -0.452 0.000 1.053 148 V CA 2.064 63.978 62.300 -0.643 0.000 1.027 148 V CB -1.733 29.806 31.823 -0.474 0.000 0.646 148 V HN 0.598 nan 8.190 nan 0.000 0.447 149 A N 0.233 122.816 122.820 -0.395 0.000 1.902 149 A HA -0.093 4.227 4.320 0.000 0.000 0.217 149 A C 2.320 179.727 177.584 -0.295 0.000 1.181 149 A CA 2.069 53.881 52.037 -0.375 0.000 0.623 149 A CB -1.001 17.753 19.000 -0.410 0.000 0.818 149 A HN 0.566 nan 8.150 nan 0.000 0.443 150 G N -2.381 106.262 108.800 -0.262 0.000 2.744 150 G HA2 0.225 4.185 3.960 0.000 0.000 0.211 150 G HA3 0.225 4.185 3.960 0.000 0.000 0.211 150 G C 1.286 176.083 174.900 -0.172 0.000 1.146 150 G CA 1.096 46.086 45.100 -0.184 0.000 0.787 150 G HN 0.486 nan 8.290 nan 0.000 0.534 151 S N -0.717 114.819 115.700 -0.273 0.000 2.628 151 S HA 0.404 4.874 4.470 0.000 0.000 0.246 151 S C 0.445 174.889 174.600 -0.260 0.000 1.062 151 S CA -0.392 57.660 58.200 -0.247 0.000 1.028 151 S CB 0.474 63.523 63.200 -0.253 0.000 0.985 151 S HN 0.095 nan 8.310 nan 0.000 0.551 152 L N 1.242 122.280 121.223 -0.310 0.000 2.313 152 L HA 0.748 5.088 4.340 0.000 0.000 0.268 152 L C 0.330 177.207 176.870 0.010 0.000 1.010 152 L CA -1.266 53.477 54.840 -0.163 0.000 0.814 152 L CB 0.815 42.709 42.059 -0.274 0.000 1.304 152 L HN 0.084 nan 8.230 nan 0.000 0.441 153 A N 0.666 123.596 122.820 0.184 0.000 2.531 153 A HA 0.110 4.430 4.320 0.000 0.000 0.236 153 A C 1.321 178.956 177.584 0.086 0.000 1.062 153 A CA 0.130 52.250 52.037 0.138 0.000 0.760 153 A CB 0.197 19.283 19.000 0.144 0.000 0.995 153 A HN 0.855 nan 8.150 nan 0.000 0.501 154 S N 2.620 118.337 115.700 0.029 0.000 2.381 154 S HA -0.153 4.317 4.470 0.000 0.000 0.230 154 S C -0.593 174.059 174.600 0.087 0.000 1.052 154 S CA 2.296 60.544 58.200 0.080 0.000 1.068 154 S CB -1.239 62.034 63.200 0.122 0.000 0.918 154 S HN 0.778 nan 8.310 nan 0.000 0.448 155 P HA 0.001 nan 4.420 nan 0.000 0.222 155 P C 0.158 177.411 177.300 -0.078 0.000 1.147 155 P CA 0.714 63.727 63.100 -0.145 0.000 0.790 155 P CB -0.077 31.476 31.700 -0.245 0.000 0.780 159 V N 1.027 121.112 119.914 0.286 0.000 2.307 159 V HA -0.065 4.055 4.120 0.000 0.000 0.245 159 V C 1.600 177.920 176.094 0.378 0.000 1.045 159 V CA 2.167 64.687 62.300 0.366 0.000 1.024 159 V CB -0.460 31.588 31.823 0.375 0.000 0.651 159 V HN 0.489 nan 8.190 nan 0.000 0.449 163 P HA -0.196 nan 4.420 nan 0.000 0.215 163 P C 1.704 179.212 177.300 0.347 0.000 1.157 163 P CA 2.301 65.496 63.100 0.159 0.000 0.874 163 P CB -0.217 31.437 31.700 -0.076 0.000 0.790 164 C N -0.965 118.526 119.300 0.317 0.000 2.435 164 C HA -0.011 4.449 4.460 0.000 0.000 0.279 164 C C 2.274 177.375 174.990 0.185 0.000 1.321 164 C CA 0.451 59.613 59.018 0.241 0.000 1.752 164 C CB -1.756 26.044 27.740 0.101 0.000 1.959 164 C HN 0.206 nan 8.230 nan 0.000 0.500 165 E N -0.805 119.555 120.200 0.267 0.000 2.158 165 E HA -0.112 4.238 4.350 0.000 0.000 0.191 165 E C 1.693 178.484 176.600 0.318 0.000 0.982 165 E CA 1.230 57.804 56.400 0.291 0.000 0.823 165 E CB -0.260 29.638 29.700 0.331 0.000 0.766 165 E HN 0.882 nan 8.360 nan 0.000 0.468 166 Y N 0.558 120.999 120.300 0.234 0.000 2.441 166 Y HA 0.016 4.566 4.550 0.000 0.000 0.288 166 Y C 2.021 178.042 175.900 0.202 0.000 1.118 166 Y CA 0.195 58.382 58.100 0.146 0.000 1.215 166 Y CB 0.023 38.494 38.460 0.019 0.000 1.118 166 Y HN -0.049 nan 8.280 nan 0.000 0.547 167 L N -0.688 120.760 121.223 0.375 0.000 2.046 167 L HA -0.161 4.179 4.340 0.000 0.000 0.208 167 L C 1.646 178.808 176.870 0.488 0.000 1.077 167 L CA 1.948 57.066 54.840 0.465 0.000 0.747 167 L CB -0.853 41.574 42.059 0.613 0.000 0.896 167 L HN 0.287 nan 8.230 nan 0.000 0.432 168 W N 0.339 121.789 121.300 0.251 0.000 2.378 168 W HA -0.041 4.619 4.660 -0.000 0.000 0.313 168 W C -0.180 176.427 176.519 0.147 0.000 1.197 168 W CA 1.288 58.810 57.345 0.295 0.000 1.304 168 W CB -2.346 27.279 29.460 0.276 0.000 1.148 168 W HN 0.204 nan 8.180 nan 0.000 0.494 169 P HA -0.219 nan 4.420 nan 0.000 0.217 169 P C 1.365 178.670 177.300 0.008 0.000 1.150 169 P CA 1.857 64.989 63.100 0.052 0.000 0.832 169 P CB -0.444 31.226 31.700 -0.051 0.000 0.787 170 W N 0.631 121.760 121.300 -0.284 0.000 2.335 170 W HA -0.183 4.477 4.660 0.000 0.000 0.311 170 W C 1.968 178.486 176.519 -0.002 0.000 1.213 170 W CA 1.361 58.556 57.345 -0.251 0.000 1.274 170 W CB -0.686 28.498 29.460 -0.459 0.000 1.148 170 W HN -0.246 nan 8.180 nan 0.000 0.498 171 I N 0.796 121.469 120.570 0.173 0.000 2.179 171 I HA -0.285 3.885 4.170 0.000 0.000 0.242 171 I C 2.513 178.604 176.117 -0.043 0.000 1.088 171 I CA 1.836 63.072 61.300 -0.106 0.000 1.357 171 I CB -2.079 35.674 38.000 -0.412 0.000 1.051 171 I HN 0.129 nan 8.210 nan 0.000 0.409 172 A N 1.170 124.113 122.820 0.205 0.000 1.902 172 A HA -0.206 4.114 4.320 0.000 0.000 0.217 172 A C 2.064 179.700 177.584 0.088 0.000 1.181 172 A CA 1.809 54.014 52.037 0.280 0.000 0.623 172 A CB -0.655 18.486 19.000 0.235 0.000 0.818 172 A HN 0.436 nan 8.150 nan 0.000 0.443 173 N N -1.203 117.490 118.700 -0.012 0.000 2.270 173 N HA -0.090 4.650 4.740 0.000 0.000 0.181 173 N C 1.387 176.829 175.510 -0.112 0.000 1.016 173 N CA 1.213 54.225 53.050 -0.064 0.000 0.870 173 N CB -0.544 37.890 38.487 -0.087 0.000 0.979 173 N HN 0.539 nan 8.380 nan 0.000 0.431 174 F N 1.553 121.290 119.950 -0.355 0.000 2.113 174 F HA 0.021 4.548 4.527 -0.000 0.000 0.297 174 F C 1.905 177.648 175.800 -0.095 0.000 1.103 174 F CA 1.081 58.877 58.000 -0.341 0.000 1.248 174 F CB -0.175 38.443 39.000 -0.637 0.000 0.999 174 F HN -0.082 nan 8.300 nan 0.000 0.475 175 L N -0.212 121.128 121.223 0.195 0.000 2.492 175 L HA -0.086 4.254 4.340 0.000 0.000 0.223 175 L C 1.996 178.944 176.870 0.130 0.000 1.132 175 L CA 0.607 55.575 54.840 0.213 0.000 0.850 175 L CB -0.781 41.339 42.059 0.103 0.000 0.966 175 L HN 0.151 nan 8.230 nan 0.000 0.454 176 D N 1.266 121.698 120.400 0.053 0.000 2.127 176 D HA -0.216 4.424 4.640 0.000 0.000 0.190 176 D C 1.982 178.261 176.300 -0.034 0.000 1.000 176 D CA 1.874 55.882 54.000 0.013 0.000 0.839 176 D CB -0.048 40.742 40.800 -0.016 0.000 0.955 176 D HN 0.263 nan 8.370 nan 0.000 0.446 177 G N -2.203 106.525 108.800 -0.119 0.000 2.776 177 G HA2 -0.172 3.788 3.960 0.000 0.000 0.209 177 G HA3 -0.172 3.788 3.960 0.000 0.000 0.209 177 G C 0.858 175.527 174.900 -0.384 0.000 1.145 177 G CA 0.192 45.139 45.100 -0.255 0.000 0.791 177 G HN 0.332 nan 8.290 nan 0.000 0.530 178 Y N 0.191 120.442 120.300 -0.083 0.000 2.467 178 Y HA 0.258 4.808 4.550 0.000 0.000 0.250 178 Y C 0.702 176.583 175.900 -0.032 0.000 1.155 178 Y CA 0.000 58.070 58.100 -0.050 0.000 1.249 178 Y CB 0.850 39.295 38.460 -0.026 0.000 1.146 178 Y HN -0.052 nan 8.280 nan 0.000 0.524 179 T N 2.668 117.269 114.554 0.078 0.000 2.912 179 T HA 0.317 4.667 4.350 0.000 0.000 0.326 179 T C -2.716 171.992 174.700 0.013 0.000 1.080 179 T CA -1.678 60.450 62.100 0.047 0.000 1.000 179 T CB 1.263 70.159 68.868 0.047 0.000 1.008 179 T HN -0.229 nan 8.240 nan 0.000 0.473 180 P HA 0.063 nan 4.420 nan 0.000 0.266 180 P C 1.340 178.639 177.300 -0.003 0.000 1.195 180 P CA -0.103 62.994 63.100 -0.004 0.000 0.768 180 P CB 0.470 32.169 31.700 -0.002 0.000 0.838 181 T N -1.489 113.062 114.554 -0.005 0.000 2.962 181 T HA -0.154 4.196 4.350 0.000 0.000 0.270 181 T C 1.034 175.736 174.700 0.003 0.000 1.088 181 T CA 1.180 63.281 62.100 0.001 0.000 1.127 181 T CB -0.765 68.104 68.868 0.002 0.000 0.883 181 T HN 0.450 nan 8.240 nan 0.000 0.493 182 N N 1.846 120.546 118.700 -0.000 0.000 2.270 182 N HA 0.062 4.802 4.740 0.000 0.000 0.198 182 N C 0.266 175.773 175.510 -0.005 0.000 1.117 182 N CA -0.040 53.009 53.050 -0.001 0.000 0.845 182 N CB -0.145 38.341 38.487 -0.002 0.000 0.980 182 N HN 0.580 nan 8.380 nan 0.000 0.486 183 S N -0.564 115.133 115.700 -0.005 0.000 2.652 183 S HA 0.271 4.741 4.470 0.000 0.000 0.270 183 S C 1.047 175.633 174.600 -0.024 0.000 1.243 183 S CA -0.854 57.343 58.200 -0.006 0.000 0.999 183 S CB 1.166 64.369 63.200 0.006 0.000 0.973 183 S HN 0.074 nan 8.310 nan 0.000 0.544 184 L N 0.372 121.568 121.223 -0.045 0.000 2.141 184 L HA 0.138 4.478 4.340 0.000 0.000 0.209 184 L C 1.051 177.764 176.870 -0.263 0.000 1.094 184 L CA 1.659 56.405 54.840 -0.157 0.000 0.763 184 L CB -0.632 41.285 42.059 -0.236 0.000 0.908 184 L HN 0.837 nan 8.230 nan 0.000 0.437 185 Y N -1.905 118.296 120.300 -0.164 0.000 2.571 185 Y HA 0.171 4.721 4.550 0.000 0.000 0.275 185 Y C 2.034 177.597 175.900 -0.562 0.000 1.179 185 Y CA -0.251 57.552 58.100 -0.494 0.000 1.242 185 Y CB -0.113 38.057 38.460 -0.484 0.000 1.126 185 Y HN 0.072 nan 8.280 nan 0.000 0.524 186 R N 1.279 121.680 120.500 -0.165 0.000 2.127 186 R HA -0.224 4.116 4.340 0.000 0.000 0.238 186 R C 1.695 177.894 176.300 -0.168 0.000 1.134 186 R CA 1.988 58.027 56.100 -0.103 0.000 0.975 186 R CB -1.143 29.142 30.300 -0.024 0.000 0.865 186 R HN 0.465 nan 8.270 nan 0.000 0.447 187 F N -2.342 117.505 119.950 -0.171 0.000 2.250 187 F HA -0.097 4.430 4.527 0.000 0.000 0.301 187 F C 1.898 177.380 175.800 -0.530 0.000 1.077 187 F CA 0.663 58.380 58.000 -0.472 0.000 1.348 187 F CB -1.177 37.358 39.000 -0.776 0.000 1.040 187 F HN 0.054 nan 8.300 nan 0.000 0.509 188 W N 1.525 122.166 121.300 -1.098 0.000 2.358 188 W HA -0.159 4.501 4.660 -0.000 0.000 0.303 188 W C 2.141 178.619 176.519 -0.068 0.000 1.208 188 W CA 1.879 58.956 57.345 -0.447 0.000 1.274 188 W CB -0.085 29.162 29.460 -0.355 0.000 1.138 188 W HN -0.024 nan 8.180 nan 0.000 0.515 189 I N 0.658 121.348 120.570 0.200 0.000 2.179 189 I HA -0.251 3.919 4.170 0.000 0.000 0.242 189 I C 2.214 178.383 176.117 0.087 0.000 1.088 189 I CA 1.611 63.023 61.300 0.186 0.000 1.357 189 I CB -1.719 36.360 38.000 0.131 0.000 1.051 189 I HN 0.078 nan 8.210 nan 0.000 0.409 190 E N -0.172 120.065 120.200 0.062 0.000 2.077 190 E HA -0.218 4.132 4.350 0.000 0.000 0.193 190 E C 2.154 178.915 176.600 0.268 0.000 0.989 190 E CA 1.099 57.580 56.400 0.135 0.000 0.800 190 E CB -0.350 29.439 29.700 0.150 0.000 0.746 190 E HN 0.533 nan 8.360 nan 0.000 0.452 191 W N 1.278 122.604 121.300 0.043 0.000 2.467 191 W HA 0.059 4.719 4.660 -0.000 0.000 0.275 191 W C 1.681 178.129 176.519 -0.118 0.000 1.239 191 W CA 0.209 57.550 57.345 -0.006 0.000 1.266 191 W CB -0.633 28.864 29.460 0.061 0.000 1.112 191 W HN 0.108 nan 8.180 nan 0.000 0.576 192 N N -1.090 117.625 118.700 0.025 0.000 2.294 192 N HA 0.067 4.807 4.740 0.000 0.000 0.186 192 N C 1.105 176.597 175.510 -0.030 0.000 1.107 192 N CA 0.531 53.519 53.050 -0.104 0.000 0.884 192 N CB 0.641 38.853 38.487 -0.459 0.000 1.030 192 N HN -0.047 nan 8.380 nan 0.000 0.482 193 G N -0.527 108.281 108.800 0.013 0.000 2.543 193 G HA2 0.529 4.489 3.960 0.000 0.000 0.290 193 G HA3 0.529 4.489 3.960 0.000 0.000 0.290 193 G C 0.407 175.317 174.900 0.017 0.000 1.310 193 G CA 0.333 45.448 45.100 0.025 0.000 1.025 193 G HN 0.331 nan 8.290 nan 0.000 0.502 194 G N -1.989 106.821 108.800 0.017 0.000 2.582 194 G HA2 0.086 4.046 3.960 0.000 0.000 0.222 194 G HA3 0.086 4.046 3.960 0.000 0.000 0.222 194 G C -0.037 174.868 174.900 0.008 0.000 1.311 194 G CA -0.137 44.974 45.100 0.019 0.000 0.915 194 G HN 1.146 nan 8.290 nan 0.000 0.528 195 T N 3.368 117.932 114.554 0.018 0.000 2.853 195 T HA 0.463 4.813 4.350 0.000 0.000 0.298 195 T C -1.735 172.907 174.700 -0.095 0.000 0.978 195 T CA 0.356 62.464 62.100 0.013 0.000 1.152 195 T CB 1.232 70.143 68.868 0.072 0.000 0.914 195 T HN 0.530 nan 8.240 nan 0.000 0.539 196 P HA 0.210 nan 4.420 nan 0.000 0.220 196 P C 0.630 177.662 177.300 -0.447 0.000 1.806 196 P CA -0.317 62.589 63.100 -0.324 0.000 0.976 196 P CB -0.036 31.495 31.700 -0.281 0.000 1.952 197 N N 1.179 119.764 118.700 -0.192 0.000 2.166 197 N HA -0.125 4.615 4.740 0.000 0.000 0.186 197 N C 2.038 177.557 175.510 0.016 0.000 1.019 197 N CA 1.727 54.752 53.050 -0.042 0.000 0.856 197 N CB -0.533 37.966 38.487 0.020 0.000 0.993 197 N HN 0.340 nan 8.380 nan 0.000 0.426 198 G N 0.888 109.697 108.800 0.014 0.000 2.421 198 G HA2 -0.174 3.786 3.960 0.000 0.000 0.216 198 G HA3 -0.174 3.786 3.960 0.000 0.000 0.216 198 G C 1.707 176.705 174.900 0.164 0.000 1.171 198 G CA 1.155 46.313 45.100 0.096 0.000 0.775 198 G HN 0.429 nan 8.290 nan 0.000 0.543 199 A N 0.078 122.988 122.820 0.151 0.000 1.877 199 A HA 0.012 4.332 4.320 0.000 0.000 0.216 199 A C 2.282 179.964 177.584 0.163 0.000 1.186 199 A CA 1.616 53.817 52.037 0.273 0.000 0.620 199 A CB -0.639 18.616 19.000 0.425 0.000 0.822 199 A HN 0.349 nan 8.150 nan 0.000 0.443 200 Y N 0.077 120.311 120.300 -0.110 0.000 2.145 200 Y HA -0.100 4.450 4.550 0.000 0.000 0.286 200 Y C 1.825 177.598 175.900 -0.213 0.000 1.145 200 Y CA 0.537 58.409 58.100 -0.380 0.000 1.148 200 Y CB -1.191 37.141 38.460 -0.213 0.000 0.981 200 Y HN 0.507 nan 8.280 nan 0.000 0.507 207 E N 0.515 120.722 120.200 0.011 0.000 2.160 207 E HA -0.201 4.149 4.350 0.000 0.000 0.195 207 E C 1.762 178.338 176.600 -0.039 0.000 0.991 207 E CA 2.047 58.443 56.400 -0.006 0.000 0.810 207 E CB -0.057 29.630 29.700 -0.022 0.000 0.742 207 E HN 0.697 nan 8.360 nan 0.000 0.466 208 Q N -1.471 118.291 119.800 -0.063 0.000 2.369 208 Q HA -0.110 4.230 4.340 0.000 0.000 0.206 208 Q C 0.631 176.384 176.000 -0.412 0.000 0.963 208 Q CA 0.873 56.547 55.803 -0.215 0.000 0.894 208 Q CB 0.094 28.681 28.738 -0.251 0.000 0.965 208 Q HN 0.446 nan 8.270 nan 0.000 0.475 209 Y N -1.184 119.057 120.300 -0.098 0.000 2.531 209 Y HA 0.215 4.765 4.550 0.000 0.000 0.249 209 Y C 1.789 177.634 175.900 -0.092 0.000 1.168 209 Y CA -0.482 57.559 58.100 -0.098 0.000 1.226 209 Y CB 0.353 38.742 38.460 -0.120 0.000 1.177 209 Y HN -0.046 nan 8.280 nan 0.000 0.527 210 R N 1.351 121.860 120.500 0.014 0.000 2.105 210 R HA -0.187 4.153 4.340 0.000 0.000 0.239 210 R C 1.533 177.829 176.300 -0.007 0.000 1.135 210 R CA 2.246 58.347 56.100 0.002 0.000 0.967 210 R CB -0.182 30.117 30.300 -0.001 0.000 0.861 210 R HN 0.429 nan 8.270 nan 0.000 0.442 211 D N -0.115 120.271 120.400 -0.023 0.000 2.310 211 D HA -0.153 4.487 4.640 0.000 0.000 0.212 211 D C 0.775 177.070 176.300 -0.008 0.000 0.965 211 D CA 0.920 54.909 54.000 -0.019 0.000 0.879 211 D CB -0.061 40.717 40.800 -0.036 0.000 0.921 211 D HN 0.121 nan 8.370 nan 0.000 0.510 212 K N 0.363 120.762 120.400 -0.002 0.000 2.374 212 K HA 0.257 4.577 4.320 0.000 0.000 0.196 212 K C 0.932 177.518 176.600 -0.022 0.000 1.023 212 K CA -0.106 56.188 56.287 0.012 0.000 1.103 212 K CB 0.835 33.375 32.500 0.067 0.000 0.848 212 K HN 0.512 nan 8.250 nan 0.000 0.528 213 I N -3.081 117.463 120.570 -0.043 0.000 3.145 213 I HA 0.405 4.575 4.170 0.000 0.000 0.313 213 I C -0.790 175.364 176.117 0.063 0.000 1.122 213 I CA -1.160 60.098 61.300 -0.069 0.000 0.987 213 I CB 1.981 39.760 38.000 -0.369 0.000 1.236 213 I HN -0.322 nan 8.210 nan 0.000 0.453 214 D N 2.511 123.029 120.400 0.197 0.000 2.316 214 D HA 0.158 4.798 4.640 0.000 0.000 0.245 214 D C 0.617 177.036 176.300 0.198 0.000 1.171 214 D CA 0.104 54.214 54.000 0.184 0.000 0.856 214 D CB 1.395 42.311 40.800 0.194 0.000 1.090 214 D HN 0.644 nan 8.370 nan 0.000 0.476 215 E N 2.243 122.516 120.200 0.121 0.000 2.150 215 E HA -0.152 4.198 4.350 0.000 0.000 0.193 215 E C 0.692 177.354 176.600 0.104 0.000 0.985 215 E CA 0.759 57.222 56.400 0.106 0.000 0.814 215 E CB 0.331 30.067 29.700 0.061 0.000 0.752 215 E HN 0.519 nan 8.360 nan 0.000 0.466 216 D N 0.782 121.236 120.400 0.090 0.000 2.117 216 D HA -0.157 4.483 4.640 0.000 0.000 0.197 216 D C 1.839 178.191 176.300 0.087 0.000 0.987 216 D CA 1.077 55.120 54.000 0.073 0.000 0.829 216 D CB -0.075 40.758 40.800 0.055 0.000 0.961 216 D HN -0.052 nan 8.370 nan 0.000 0.460 217 K N 1.086 121.551 120.400 0.108 0.000 2.057 217 K HA 0.013 4.333 4.320 0.000 0.000 0.206 217 K C 1.815 178.489 176.600 0.122 0.000 1.050 217 K CA 1.359 57.687 56.287 0.068 0.000 0.935 217 K CB -0.522 31.976 32.500 -0.002 0.000 0.715 217 K HN 0.013 nan 8.250 nan 0.000 0.439 218 A N 0.113 123.094 122.820 0.268 0.000 1.908 218 A HA -0.120 4.200 4.320 0.000 0.000 0.218 218 A C 2.327 180.047 177.584 0.226 0.000 1.181 218 A CA 1.914 54.139 52.037 0.313 0.000 0.627 218 A CB -0.856 18.314 19.000 0.282 0.000 0.818 218 A HN 0.122 nan 8.150 nan 0.000 0.445 219 V N 0.212 120.213 119.914 0.145 0.000 2.295 219 V HA -0.293 3.827 4.120 0.000 0.000 0.246 219 V C 2.587 178.774 176.094 0.156 0.000 1.049 219 V CA 2.365 64.736 62.300 0.117 0.000 1.024 219 V CB -0.730 31.127 31.823 0.056 0.000 0.648 219 V HN 0.797 nan 8.190 nan 0.000 0.447 220 E N 0.023 120.295 120.200 0.121 0.000 2.085 220 E HA -0.241 4.109 4.350 0.000 0.000 0.194 220 E C 2.216 178.909 176.600 0.156 0.000 0.994 220 E CA 1.880 58.341 56.400 0.102 0.000 0.801 220 E CB -0.165 29.578 29.700 0.071 0.000 0.743 220 E HN 0.622 nan 8.360 nan 0.000 0.453 221 I N 0.173 120.875 120.570 0.219 0.000 2.202 221 I HA -0.227 3.943 4.170 0.000 0.000 0.242 221 I C 2.361 178.685 176.117 0.344 0.000 1.091 221 I CA 0.925 62.419 61.300 0.324 0.000 1.368 221 I CB -0.330 37.826 38.000 0.261 0.000 1.058 221 I HN 0.160 nan 8.210 nan 0.000 0.410 222 F N 2.153 122.205 119.950 0.170 0.000 2.095 222 F HA -0.264 4.263 4.527 0.000 0.000 0.298 222 F C 2.318 178.175 175.800 0.094 0.000 1.104 222 F CA 1.788 59.877 58.000 0.149 0.000 1.232 222 F CB -0.282 38.783 39.000 0.108 0.000 0.987 222 F HN 0.080 nan 8.300 nan 0.000 0.475 223 N N -0.321 118.527 118.700 0.247 0.000 2.188 223 N HA -0.124 4.616 4.740 0.000 0.000 0.184 223 N C 1.785 177.247 175.510 -0.080 0.000 1.018 223 N CA 1.787 54.882 53.050 0.075 0.000 0.858 223 N CB -0.881 37.642 38.487 0.060 0.000 0.989 223 N HN 0.280 nan 8.380 nan 0.000 0.426 224 T N 1.066 115.573 114.554 -0.079 0.000 2.708 224 T HA -0.020 4.330 4.350 0.000 0.000 0.266 224 T C 1.155 175.705 174.700 -0.250 0.000 1.037 224 T CA 1.147 63.089 62.100 -0.264 0.000 1.146 224 T CB -0.358 68.301 68.868 -0.348 0.000 0.865 224 T HN 0.359 nan 8.240 nan 0.000 0.435 228 Y N 2.257 122.312 120.300 -0.408 0.000 2.224 228 Y HA 0.072 4.622 4.550 0.000 0.000 0.289 228 Y C 2.112 177.755 175.900 -0.428 0.000 1.146 228 Y CA 1.479 59.247 58.100 -0.552 0.000 1.182 228 Y CB -0.127 37.662 38.460 -1.119 0.000 0.983 228 Y HN 0.141 nan 8.280 nan 0.000 0.524 229 E N -0.184 119.902 120.200 -0.189 0.000 2.058 229 E HA -0.230 4.120 4.350 0.000 0.000 0.194 229 E C 2.273 178.964 176.600 0.152 0.000 0.997 229 E CA 1.251 57.703 56.400 0.087 0.000 0.801 229 E CB -0.726 29.136 29.700 0.269 0.000 0.746 229 E HN 0.360 nan 8.360 nan 0.000 0.450 230 L N 1.718 122.994 121.223 0.088 0.000 2.012 230 L HA -0.185 4.155 4.340 0.000 0.000 0.210 230 L C 2.045 178.949 176.870 0.056 0.000 1.073 230 L CA 1.909 56.807 54.840 0.096 0.000 0.748 230 L CB -0.340 41.721 42.059 0.004 0.000 0.891 230 L HN -0.049 nan 8.230 nan 0.000 0.431 231 K N -1.257 119.136 120.400 -0.012 0.000 2.057 231 K HA -0.121 4.199 4.320 0.000 0.000 0.207 231 K C 1.958 178.549 176.600 -0.016 0.000 1.049 231 K CA 1.544 57.822 56.287 -0.014 0.000 0.931 231 K CB -0.350 32.142 32.500 -0.013 0.000 0.714 231 K HN 0.248 nan 8.250 nan 0.000 0.440 232 V N 0.875 120.760 119.914 -0.049 0.000 2.261 232 V HA -0.241 3.879 4.120 0.000 0.000 0.246 232 V C 2.019 177.969 176.094 -0.240 0.000 1.047 232 V CA 1.777 63.985 62.300 -0.154 0.000 1.015 232 V CB -0.517 31.171 31.823 -0.226 0.000 0.642 232 V HN 0.153 nan 8.190 nan 0.000 0.446 233 F N 0.733 120.621 119.950 -0.105 0.000 2.171 233 F HA -0.167 4.359 4.527 -0.000 0.000 0.300 233 F C 2.601 178.324 175.800 -0.128 0.000 1.090 233 F CA 1.904 59.774 58.000 -0.216 0.000 1.293 233 F CB -1.335 37.552 39.000 -0.189 0.000 1.013 233 F HN 0.098 nan 8.300 nan 0.000 0.486 234 T N -0.802 113.812 114.554 0.100 0.000 2.746 234 T HA -0.182 4.168 4.350 0.000 0.000 0.267 234 T C 2.197 176.909 174.700 0.021 0.000 1.039 234 T CA 1.786 63.917 62.100 0.052 0.000 1.142 234 T CB -0.571 68.315 68.868 0.029 0.000 0.866 234 T HN 0.382 nan 8.240 nan 0.000 0.444 235 S N 1.717 117.414 115.700 -0.004 0.000 2.522 235 S HA -0.036 4.434 4.470 0.000 0.000 0.227 235 S C 2.199 176.792 174.600 -0.012 0.000 0.986 235 S CA 0.900 59.093 58.200 -0.012 0.000 0.929 235 S CB -0.523 62.664 63.200 -0.022 0.000 0.769 235 S HN 0.577 nan 8.310 nan 0.000 0.529 236 S N 2.200 117.888 115.700 -0.019 0.000 2.419 236 S HA -0.121 4.349 4.470 0.000 0.000 0.233 236 S C 1.765 176.399 174.600 0.057 0.000 1.016 236 S CA 1.335 59.533 58.200 -0.003 0.000 0.974 236 S CB -1.342 61.835 63.200 -0.038 0.000 0.786 236 S HN 0.784 nan 8.310 nan 0.000 0.492 237 T N -0.976 113.613 114.554 0.057 0.000 3.069 237 T HA 0.446 4.796 4.350 0.000 0.000 0.252 237 T C 0.417 175.131 174.700 0.024 0.000 1.053 237 T CA -0.423 61.704 62.100 0.045 0.000 0.964 237 T CB -0.516 68.369 68.868 0.029 0.000 1.005 237 T HN 0.399 nan 8.240 nan 0.000 0.532 238 I N 2.767 123.347 120.570 0.017 0.000 2.282 238 I HA 0.369 4.539 4.170 0.000 0.000 0.290 238 I C -0.215 175.909 176.117 0.012 0.000 1.090 238 I CA -0.594 60.713 61.300 0.010 0.000 1.231 238 I CB 0.493 38.495 38.000 0.004 0.000 1.434 238 I HN 0.114 nan 8.210 nan 0.000 0.487 239 L N 0.000 121.233 121.223 0.017 0.000 2.949 239 L HA 0.000 4.340 4.340 0.000 0.000 0.249 239 L CA 0.000 54.853 54.840 0.021 0.000 0.813 239 L CB 0.000 42.079 42.059 0.033 0.000 0.961 239 L HN 0.000 nan 8.230 nan 0.000 0.502