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 2qow_1_H DATA FIRST_RESID 1 DATA SEQUENCE SMQDPIADML TRIRNGQAAN KAAVTMPSSK LKVAIANVLK EEGFIEDFKV DATA SEQUENCE EGDTKPELEL TLKYFQGKAV VESIQRVSRP GLRIYKRKDE LPKVMAGLGI DATA SEQUENCE AVVSTSKGVM TDRAARQAGL GGEIICYVA VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 S HA 0.000 nan 4.470 nan 0.000 0.327 1 S C 0.000 174.593 174.600 -0.012 0.000 1.055 1 S CA 0.000 58.194 58.200 -0.010 0.000 1.107 1 S CB 0.000 63.195 63.200 -0.008 0.000 0.593 2 M N 2.177 121.771 119.600 -0.011 0.000 3.705 2 M HA 0.249 4.729 4.480 -0.000 0.000 0.191 2 M C 1.316 177.607 176.300 -0.014 0.000 1.570 2 M CA 0.179 55.471 55.300 -0.013 0.000 1.714 2 M CB -1.186 31.407 32.600 -0.012 0.000 1.148 2 M HN 0.579 nan 8.290 nan 0.000 0.547 3 Q N -0.429 119.362 119.800 -0.015 0.000 2.083 3 Q HA -0.071 4.269 4.340 -0.000 0.000 0.198 3 Q C 0.151 176.140 176.000 -0.019 0.000 0.969 3 Q CA 1.036 56.829 55.803 -0.015 0.000 0.838 3 Q CB 0.084 28.813 28.738 -0.016 0.000 0.900 3 Q HN 0.528 nan 8.270 nan 0.000 0.436 4 D N 0.356 120.741 120.400 -0.023 0.000 2.453 4 D HA 0.111 4.751 4.640 -0.000 0.000 0.238 4 D C -1.791 174.491 176.300 -0.030 0.000 1.088 4 D CA -2.359 51.623 54.000 -0.029 0.000 0.854 4 D CB 1.492 42.270 40.800 -0.037 0.000 1.076 4 D HN -0.141 nan 8.370 nan 0.000 0.533 5 P HA -0.115 nan 4.420 nan 0.000 0.216 5 P C 1.750 179.028 177.300 -0.037 0.000 1.153 5 P CA 0.264 63.347 63.100 -0.029 0.000 0.844 5 P CB 0.592 32.277 31.700 -0.025 0.000 0.787 6 I N 1.285 121.830 120.570 -0.042 0.000 2.087 6 I HA -0.276 3.894 4.170 -0.000 0.000 0.240 6 I C 2.679 178.763 176.117 -0.055 0.000 1.054 6 I CA 1.724 62.993 61.300 -0.051 0.000 1.311 6 I CB -2.026 35.940 38.000 -0.056 0.000 1.024 6 I HN -0.041 nan 8.210 nan 0.000 0.402 7 A N 0.544 123.330 122.820 -0.056 0.000 1.896 7 A HA -0.350 3.970 4.320 -0.000 0.000 0.220 7 A C 2.216 179.770 177.584 -0.050 0.000 1.206 7 A CA 2.496 54.498 52.037 -0.057 0.000 0.647 7 A CB -1.140 17.828 19.000 -0.053 0.000 0.828 7 A HN 0.571 nan 8.150 nan 0.000 0.455 8 D N -0.786 119.589 120.400 -0.041 0.000 2.170 8 D HA -0.250 4.390 4.640 -0.000 0.000 0.193 8 D C 1.903 178.180 176.300 -0.037 0.000 1.004 8 D CA 2.109 56.088 54.000 -0.035 0.000 0.860 8 D CB -0.190 40.592 40.800 -0.029 0.000 0.931 8 D HN 0.577 nan 8.370 nan 0.000 0.448 9 M N 0.076 119.650 119.600 -0.044 0.000 2.062 9 M HA -0.167 4.313 4.480 -0.000 0.000 0.259 9 M C 2.459 178.726 176.300 -0.056 0.000 1.076 9 M CA 1.322 56.593 55.300 -0.049 0.000 1.122 9 M CB -0.227 32.338 32.600 -0.059 0.000 1.312 9 M HN -0.010 nan 8.290 nan 0.000 0.412 10 L N 0.126 121.309 121.223 -0.066 0.000 2.021 10 L HA -0.247 4.093 4.340 -0.000 0.000 0.215 10 L C 2.705 179.532 176.870 -0.073 0.000 1.074 10 L CA 2.112 56.904 54.840 -0.080 0.000 0.760 10 L CB -2.187 39.820 42.059 -0.088 0.000 0.889 10 L HN 0.567 nan 8.230 nan 0.000 0.433 11 T N -1.867 112.651 114.554 -0.060 0.000 2.614 11 T HA -0.219 4.131 4.350 -0.000 0.000 0.263 11 T C 1.977 176.653 174.700 -0.041 0.000 1.055 11 T CA 1.077 63.147 62.100 -0.050 0.000 1.162 11 T CB -0.521 68.322 68.868 -0.042 0.000 0.863 11 T HN 0.233 nan 8.240 nan 0.000 0.414 12 R N 0.717 121.197 120.500 -0.033 0.000 2.185 12 R HA -0.015 4.325 4.340 -0.000 0.000 0.247 12 R C 2.472 178.760 176.300 -0.021 0.000 1.159 12 R CA 1.490 57.578 56.100 -0.020 0.000 0.988 12 R CB -0.787 29.504 30.300 -0.014 0.000 0.871 12 R HN 0.518 nan 8.270 nan 0.000 0.458 13 I N 0.783 121.331 120.570 -0.037 0.000 2.072 13 I HA -0.340 3.830 4.170 -0.000 0.000 0.235 13 I C 2.783 178.867 176.117 -0.056 0.000 1.058 13 I CA 1.618 62.890 61.300 -0.046 0.000 1.320 13 I CB -0.423 37.534 38.000 -0.072 0.000 1.047 13 I HN 0.199 nan 8.210 nan 0.000 0.397 14 R N 1.355 121.811 120.500 -0.072 0.000 2.096 14 R HA -0.212 4.128 4.340 -0.000 0.000 0.240 14 R C 1.919 178.194 176.300 -0.042 0.000 1.139 14 R CA 2.095 58.151 56.100 -0.073 0.000 0.952 14 R CB -0.921 29.334 30.300 -0.074 0.000 0.854 14 R HN 0.364 nan 8.270 nan 0.000 0.436 15 N N 0.736 119.419 118.700 -0.028 0.000 2.137 15 N HA -0.136 4.604 4.740 -0.000 0.000 0.190 15 N C 1.917 177.433 175.510 0.009 0.000 1.017 15 N CA 1.761 54.805 53.050 -0.009 0.000 0.859 15 N CB -0.537 37.945 38.487 -0.008 0.000 1.002 15 N HN 0.567 nan 8.380 nan 0.000 0.428 16 G N 1.417 110.225 108.800 0.013 0.000 2.404 16 G HA2 -0.213 3.747 3.960 -0.000 0.000 0.215 16 G HA3 -0.213 3.747 3.960 -0.000 0.000 0.215 16 G C 1.343 176.292 174.900 0.082 0.000 1.174 16 G CA 0.263 45.392 45.100 0.049 0.000 0.780 16 G HN 0.260 nan 8.290 nan 0.000 0.537 17 Q N 0.496 120.305 119.800 0.014 0.000 2.389 17 Q HA -0.131 4.208 4.340 -0.000 0.000 0.213 17 Q C 2.697 178.741 176.000 0.073 0.000 0.989 17 Q CA 1.228 57.006 55.803 -0.041 0.000 0.891 17 Q CB -0.342 28.295 28.738 -0.169 0.000 0.923 17 Q HN 0.530 nan 8.270 nan 0.000 0.455 18 A N 0.678 123.535 122.820 0.062 0.000 1.878 18 A HA 0.155 4.475 4.320 -0.000 0.000 0.213 18 A C 2.074 179.710 177.584 0.086 0.000 1.192 18 A CA 1.102 53.177 52.037 0.064 0.000 0.619 18 A CB -0.269 18.750 19.000 0.032 0.000 0.837 18 A HN 0.308 nan 8.150 nan 0.000 0.446 19 A N -0.904 121.966 122.820 0.084 0.000 2.259 19 A HA 0.285 4.604 4.320 -0.000 0.000 0.208 19 A C 0.646 178.284 177.584 0.089 0.000 1.201 19 A CA 0.587 52.666 52.037 0.071 0.000 0.824 19 A CB -0.763 18.267 19.000 0.050 0.000 0.838 19 A HN 0.582 nan 8.150 nan 0.000 0.485 20 N N -0.649 118.156 118.700 0.174 0.000 2.714 20 N HA -0.134 4.606 4.740 -0.000 0.000 0.250 20 N C -0.554 174.990 175.510 0.057 0.000 1.117 20 N CA 1.024 54.166 53.050 0.153 0.000 0.719 20 N CB -1.077 37.399 38.487 -0.019 0.000 1.081 20 N HN 0.439 nan 8.380 nan 0.000 0.557 21 K N 0.257 120.753 120.400 0.160 0.000 2.489 21 K HA 0.166 4.486 4.320 -0.000 0.000 0.278 21 K C 1.455 178.130 176.600 0.125 0.000 1.000 21 K CA 0.739 57.089 56.287 0.105 0.000 1.012 21 K CB 0.396 32.960 32.500 0.107 0.000 0.903 21 K HN 0.276 nan 8.250 nan 0.000 0.485 22 A N 3.094 125.941 122.820 0.046 0.000 1.851 22 A HA -0.092 4.228 4.320 -0.000 0.000 0.216 22 A C 1.051 178.715 177.584 0.133 0.000 1.195 22 A CA 2.261 54.326 52.037 0.046 0.000 0.622 22 A CB -0.160 18.851 19.000 0.017 0.000 0.831 22 A HN 0.804 nan 8.150 nan 0.000 0.444 23 A N -3.112 119.773 122.820 0.108 0.000 2.973 23 A HA 0.737 5.057 4.320 -0.000 0.000 0.267 23 A C -0.816 176.821 177.584 0.088 0.000 1.210 23 A CA 0.155 52.258 52.037 0.110 0.000 0.749 23 A CB 0.520 19.574 19.000 0.090 0.000 1.373 23 A HN 1.047 nan 8.150 nan 0.000 0.585 24 V N -1.119 118.838 119.914 0.073 0.000 3.178 24 V HA 0.695 4.815 4.120 -0.000 0.000 0.302 24 V C -0.834 175.287 176.094 0.045 0.000 1.262 24 V CA -0.054 62.277 62.300 0.052 0.000 1.030 24 V CB 2.589 34.436 31.823 0.041 0.000 1.074 24 V HN 1.203 nan 8.190 nan 0.000 0.438 25 T N 4.413 118.986 114.554 0.032 0.000 2.907 25 T HA 0.927 5.277 4.350 -0.000 0.000 0.290 25 T C -0.698 174.011 174.700 0.014 0.000 1.066 25 T CA -0.610 61.506 62.100 0.028 0.000 1.012 25 T CB 1.708 70.591 68.868 0.026 0.000 1.184 25 T HN 1.113 nan 8.240 nan 0.000 0.522 26 M N -0.987 118.619 119.600 0.011 0.000 2.868 26 M HA 0.311 4.791 4.480 -0.000 0.000 0.252 26 M C -3.347 172.953 176.300 -0.000 0.000 0.874 26 M CA -1.565 53.736 55.300 0.001 0.000 0.827 26 M CB 1.290 33.884 32.600 -0.010 0.000 1.697 26 M HN 0.248 nan 8.290 nan 0.000 0.585 27 P HA 0.128 nan 4.420 nan 0.000 0.263 27 P C -0.517 176.777 177.300 -0.009 0.000 1.247 27 P CA 0.387 63.485 63.100 -0.003 0.000 0.876 27 P CB 0.314 32.012 31.700 -0.004 0.000 0.928 28 S N 2.578 118.274 115.700 -0.006 0.000 2.546 28 S HA 0.225 4.695 4.470 -0.000 0.000 0.290 28 S C 0.801 175.392 174.600 -0.016 0.000 1.290 28 S CA -0.123 58.067 58.200 -0.017 0.000 1.069 28 S CB -0.181 63.017 63.200 -0.003 0.000 0.846 28 S HN 0.617 nan 8.310 nan 0.000 0.495 29 S N 2.018 117.702 115.700 -0.027 0.000 2.542 29 S HA 0.471 4.941 4.470 -0.000 0.000 0.293 29 S C 0.671 175.256 174.600 -0.025 0.000 1.089 29 S CA -1.178 57.009 58.200 -0.021 0.000 0.961 29 S CB 1.661 64.849 63.200 -0.021 0.000 1.062 29 S HN 0.661 nan 8.310 nan 0.000 0.483 30 K N -0.245 120.147 120.400 -0.013 0.000 2.163 30 K HA -0.219 4.101 4.320 -0.000 0.000 0.210 30 K C 1.594 178.182 176.600 -0.021 0.000 1.048 30 K CA 1.772 58.052 56.287 -0.011 0.000 0.928 30 K CB -0.351 32.147 32.500 -0.002 0.000 0.716 30 K HN 0.622 nan 8.250 nan 0.000 0.459 31 L N 1.420 122.628 121.223 -0.024 0.000 2.049 31 L HA -0.090 4.250 4.340 -0.000 0.000 0.203 31 L C 1.852 178.689 176.870 -0.054 0.000 1.074 31 L CA 1.720 56.542 54.840 -0.030 0.000 0.749 31 L CB -0.467 41.578 42.059 -0.023 0.000 0.907 31 L HN 0.034 nan 8.230 nan 0.000 0.439 32 K N -0.742 119.619 120.400 -0.064 0.000 2.127 32 K HA -0.197 4.123 4.320 -0.000 0.000 0.208 32 K C 1.857 178.363 176.600 -0.157 0.000 1.047 32 K CA 1.745 57.974 56.287 -0.097 0.000 0.927 32 K CB -0.488 31.958 32.500 -0.089 0.000 0.716 32 K HN 0.307 nan 8.250 nan 0.000 0.450 33 V N 1.335 121.161 119.914 -0.147 0.000 2.214 33 V HA -0.327 3.793 4.120 -0.000 0.000 0.244 33 V C 2.394 178.369 176.094 -0.198 0.000 1.045 33 V CA 2.175 64.350 62.300 -0.209 0.000 0.993 33 V CB -1.084 30.688 31.823 -0.085 0.000 0.633 33 V HN 0.412 nan 8.190 nan 0.000 0.449 34 A N 0.045 122.814 122.820 -0.085 0.000 1.940 34 A HA -0.284 4.036 4.320 -0.000 0.000 0.221 34 A C 2.148 179.699 177.584 -0.055 0.000 1.190 34 A CA 2.694 54.706 52.037 -0.041 0.000 0.647 34 A CB -0.847 18.144 19.000 -0.014 0.000 0.821 34 A HN 0.598 nan 8.150 nan 0.000 0.457 35 I N -0.431 120.092 120.570 -0.078 0.000 2.142 35 I HA -0.264 3.906 4.170 -0.000 0.000 0.240 35 I C 2.941 179.002 176.117 -0.093 0.000 1.078 35 I CA 1.229 62.490 61.300 -0.065 0.000 1.343 35 I CB -0.466 37.491 38.000 -0.071 0.000 1.046 35 I HN 0.330 nan 8.210 nan 0.000 0.405 36 A N 0.507 123.195 122.820 -0.221 0.000 1.972 36 A HA -0.251 4.069 4.320 -0.000 0.000 0.219 36 A C 2.198 179.643 177.584 -0.231 0.000 1.169 36 A CA 1.997 53.831 52.037 -0.337 0.000 0.635 36 A CB -1.011 17.546 19.000 -0.739 0.000 0.810 36 A HN 0.565 nan 8.150 nan 0.000 0.446 37 N N 0.136 118.736 118.700 -0.168 0.000 2.058 37 N HA -0.146 4.594 4.740 -0.000 0.000 0.191 37 N C 1.742 177.340 175.510 0.147 0.000 1.037 37 N CA 1.880 55.029 53.050 0.165 0.000 0.848 37 N CB -0.113 38.460 38.487 0.144 0.000 1.021 37 N HN 0.241 nan 8.380 nan 0.000 0.422 38 V N 2.365 122.326 119.914 0.077 0.000 2.255 38 V HA -0.252 3.868 4.120 -0.000 0.000 0.247 38 V C 2.526 178.692 176.094 0.120 0.000 1.051 38 V CA 1.456 63.805 62.300 0.082 0.000 1.018 38 V CB -0.681 31.185 31.823 0.073 0.000 0.641 38 V HN 0.332 nan 8.190 nan 0.000 0.445 39 L N 0.143 121.463 121.223 0.161 0.000 2.129 39 L HA -0.249 4.091 4.340 -0.000 0.000 0.212 39 L C 2.582 179.581 176.870 0.214 0.000 1.087 39 L CA 2.167 57.171 54.840 0.274 0.000 0.757 39 L CB -0.781 41.394 42.059 0.194 0.000 0.896 39 L HN 0.406 nan 8.230 nan 0.000 0.434 40 K N 0.043 120.559 120.400 0.194 0.000 2.103 40 K HA -0.159 4.161 4.320 -0.000 0.000 0.204 40 K C 1.891 178.543 176.600 0.088 0.000 1.052 40 K CA 1.075 57.475 56.287 0.190 0.000 0.945 40 K CB 0.171 32.866 32.500 0.324 0.000 0.722 40 K HN 0.225 nan 8.250 nan 0.000 0.443 41 E N 1.255 121.493 120.200 0.064 0.000 2.028 41 E HA -0.106 4.244 4.350 -0.000 0.000 0.190 41 E C 1.061 177.613 176.600 -0.080 0.000 0.984 41 E CA 0.917 57.318 56.400 0.002 0.000 0.800 41 E CB -0.170 29.537 29.700 0.011 0.000 0.758 41 E HN 0.315 nan 8.360 nan 0.000 0.448 42 E N 0.745 120.854 120.200 -0.152 0.000 2.379 42 E HA 0.124 4.474 4.350 -0.000 0.000 0.209 42 E C 0.602 176.894 176.600 -0.513 0.000 1.284 42 E CA 0.300 56.481 56.400 -0.366 0.000 1.333 42 E CB -0.869 28.514 29.700 -0.528 0.000 1.307 42 E HN 0.367 nan 8.360 nan 0.000 0.441 43 G N 0.868 109.522 108.800 -0.243 0.000 2.361 43 G HA2 -0.319 3.641 3.960 -0.000 0.000 0.294 43 G HA3 -0.319 3.641 3.960 -0.000 0.000 0.294 43 G C 0.560 175.398 174.900 -0.102 0.000 1.004 43 G CA 0.442 45.443 45.100 -0.165 0.000 0.870 43 G HN 0.310 nan 8.290 nan 0.000 0.510 44 F N -0.250 119.692 119.950 -0.013 0.000 2.317 44 F HA 0.331 4.858 4.527 0.000 0.000 0.293 44 F C 1.555 177.350 175.800 -0.009 0.000 1.085 44 F CA 0.529 58.515 58.000 -0.022 0.000 1.390 44 F CB 0.058 39.048 39.000 -0.017 0.000 1.077 44 F HN 0.386 nan 8.300 nan 0.000 0.517 45 I N -4.267 116.433 120.570 0.217 0.000 2.656 45 I HA 0.388 4.558 4.170 -0.000 0.000 0.292 45 I C 0.768 176.969 176.117 0.140 0.000 1.144 45 I CA -0.910 60.486 61.300 0.159 0.000 1.038 45 I CB 1.482 39.578 38.000 0.161 0.000 1.244 45 I HN -0.322 nan 8.210 nan 0.000 0.420 46 E N 2.274 122.547 120.200 0.123 0.000 2.045 46 E HA -0.200 4.150 4.350 -0.000 0.000 0.212 46 E C 0.268 176.913 176.600 0.075 0.000 1.039 46 E CA 1.964 58.419 56.400 0.091 0.000 0.860 46 E CB -0.077 29.676 29.700 0.089 0.000 0.776 46 E HN 0.885 nan 8.360 nan 0.000 0.467 47 D N -2.735 117.720 120.400 0.092 0.000 3.650 47 D HA 0.321 4.961 4.640 -0.000 0.000 0.341 47 D C -1.096 175.307 176.300 0.172 0.000 1.479 47 D CA -0.184 53.831 54.000 0.024 0.000 0.963 47 D CB 0.671 41.388 40.800 -0.138 0.000 1.449 47 D HN 0.004 nan 8.370 nan 0.000 0.601 48 F N -0.482 119.486 119.950 0.030 0.000 3.397 48 F HA 0.735 5.262 4.527 0.000 0.000 0.327 48 F C -1.730 174.084 175.800 0.022 0.000 1.143 48 F CA -0.906 57.110 58.000 0.028 0.000 0.864 48 F CB 1.004 40.020 39.000 0.026 0.000 1.530 48 F HN 0.252 nan 8.300 nan 0.000 0.498 49 K N 0.114 120.720 120.400 0.342 0.000 2.592 49 K HA 0.462 4.782 4.320 -0.000 0.000 0.259 49 K C -2.190 174.535 176.600 0.208 0.000 0.937 49 K CA -0.432 55.966 56.287 0.185 0.000 0.874 49 K CB 1.913 34.454 32.500 0.068 0.000 1.339 49 K HN 0.978 nan 8.250 nan 0.000 0.425 50 V N 4.560 124.583 119.914 0.182 0.000 2.346 50 V HA 0.202 4.322 4.120 -0.000 0.000 0.320 50 V C 0.007 176.145 176.094 0.075 0.000 1.663 50 V CA -0.107 62.266 62.300 0.122 0.000 1.667 50 V CB -0.665 31.227 31.823 0.114 0.000 1.465 50 V HN 0.788 nan 8.190 nan 0.000 0.524 51 E N 2.534 122.774 120.200 0.067 0.000 2.418 51 E HA 0.391 4.741 4.350 -0.000 0.000 0.261 51 E C 0.493 177.115 176.600 0.036 0.000 1.070 51 E CA 0.826 57.252 56.400 0.045 0.000 0.931 51 E CB 0.787 30.511 29.700 0.040 0.000 0.954 51 E HN 0.956 nan 8.360 nan 0.000 0.439 52 G N 3.612 112.428 108.800 0.027 0.000 3.405 52 G HA2 -0.174 3.786 3.960 -0.000 0.000 0.676 52 G HA3 -0.174 3.786 3.960 -0.000 0.000 0.676 52 G C 0.182 175.095 174.900 0.021 0.000 1.039 52 G CA -0.070 45.043 45.100 0.022 0.000 0.855 52 G HN 0.672 nan 8.290 nan 0.000 0.443 53 D N 0.731 121.142 120.400 0.018 0.000 2.110 53 D HA -0.080 4.560 4.640 -0.000 0.000 0.202 53 D C 2.488 178.797 176.300 0.014 0.000 0.975 53 D CA 1.880 55.890 54.000 0.016 0.000 0.839 53 D CB 0.080 40.888 40.800 0.014 0.000 0.996 53 D HN 0.577 nan 8.370 nan 0.000 0.464 54 T N -0.054 114.507 114.554 0.012 0.000 2.614 54 T HA -0.106 4.244 4.350 -0.000 0.000 0.263 54 T C 0.682 175.388 174.700 0.010 0.000 1.055 54 T CA 1.024 63.130 62.100 0.010 0.000 1.162 54 T CB 0.101 68.974 68.868 0.009 0.000 0.863 54 T HN -0.172 nan 8.240 nan 0.000 0.414 55 K N 2.731 123.138 120.400 0.011 0.000 2.307 55 K HA 0.415 4.735 4.320 -0.000 0.000 0.263 55 K C -2.688 173.920 176.600 0.014 0.000 0.973 55 K CA -2.481 53.812 56.287 0.011 0.000 0.846 55 K CB 1.843 34.349 32.500 0.009 0.000 1.100 55 K HN 0.378 nan 8.250 nan 0.000 0.438 56 P HA 0.122 nan 4.420 nan 0.000 0.268 56 P C -0.958 176.353 177.300 0.018 0.000 1.205 56 P CA -0.039 63.072 63.100 0.019 0.000 0.771 56 P CB 0.847 32.556 31.700 0.016 0.000 0.858 57 E N 1.684 121.900 120.200 0.027 0.000 2.302 57 E HA 0.326 4.676 4.350 -0.000 0.000 0.263 57 E C -0.929 175.698 176.600 0.044 0.000 0.897 57 E CA -0.671 55.746 56.400 0.029 0.000 0.809 57 E CB 1.739 31.456 29.700 0.028 0.000 1.270 57 E HN 0.375 nan 8.360 nan 0.000 0.410 58 L N 3.206 124.452 121.223 0.038 0.000 2.315 58 L HA 0.207 4.547 4.340 -0.000 0.000 0.283 58 L C 0.068 176.986 176.870 0.080 0.000 1.089 58 L CA 0.089 54.964 54.840 0.058 0.000 0.833 58 L CB 0.410 42.472 42.059 0.004 0.000 1.170 58 L HN 0.598 nan 8.230 nan 0.000 0.442 59 E N 5.047 125.322 120.200 0.126 0.000 2.392 59 E HA 0.055 4.405 4.350 -0.000 0.000 0.307 59 E C -0.543 176.152 176.600 0.159 0.000 1.505 59 E CA -0.492 55.978 56.400 0.117 0.000 1.716 59 E CB 0.260 30.019 29.700 0.098 0.000 1.450 59 E HN 0.392 nan 8.360 nan 0.000 0.484 60 L N 2.609 123.918 121.223 0.143 0.000 2.638 60 L HA -0.022 4.318 4.340 -0.000 0.000 0.273 60 L C 0.271 177.222 176.870 0.136 0.000 1.147 60 L CA 0.570 55.504 54.840 0.157 0.000 0.941 60 L CB 0.010 42.114 42.059 0.076 0.000 1.251 60 L HN 0.118 nan 8.230 nan 0.000 0.479 61 T N 3.372 118.020 114.554 0.156 0.000 2.743 61 T HA 0.315 4.665 4.350 -0.000 0.000 0.290 61 T C 0.292 175.079 174.700 0.145 0.000 0.908 61 T CA -0.933 61.247 62.100 0.133 0.000 1.092 61 T CB -0.039 68.897 68.868 0.113 0.000 0.882 61 T HN 0.284 nan 8.240 nan 0.000 0.531 62 L N 3.035 124.353 121.223 0.159 0.000 2.525 62 L HA 0.211 4.551 4.340 -0.000 0.000 0.278 62 L C 0.697 177.700 176.870 0.222 0.000 1.218 62 L CA 0.794 55.730 54.840 0.160 0.000 0.878 62 L CB 0.254 42.456 42.059 0.239 0.000 1.127 62 L HN 0.666 nan 8.230 nan 0.000 0.492 63 K N 2.588 123.043 120.400 0.092 0.000 2.221 63 K HA 0.467 4.787 4.320 -0.000 0.000 0.258 63 K C -1.467 175.150 176.600 0.028 0.000 0.944 63 K CA -0.586 55.792 56.287 0.153 0.000 0.823 63 K CB 0.924 33.495 32.500 0.117 0.000 1.113 63 K HN 0.335 nan 8.250 nan 0.000 0.431 64 Y N 1.957 122.328 120.300 0.118 0.000 2.633 64 Y HA 0.423 4.973 4.550 -0.000 0.000 0.339 64 Y C -0.114 175.929 175.900 0.239 0.000 1.045 64 Y CA -0.830 57.356 58.100 0.144 0.000 1.098 64 Y CB 1.032 39.552 38.460 0.101 0.000 1.296 64 Y HN 0.586 nan 8.280 nan 0.000 0.494 65 F N -0.362 119.703 119.950 0.192 0.000 3.162 65 F HA 0.413 4.940 4.527 -0.000 0.000 0.171 65 F C 0.873 176.735 175.800 0.103 0.000 1.616 65 F CA -0.462 57.607 58.000 0.115 0.000 0.939 65 F CB -0.098 38.948 39.000 0.077 0.000 1.924 65 F HN 0.550 nan 8.300 nan 0.000 0.267 66 Q N -0.036 119.467 119.800 -0.495 0.000 2.441 66 Q HA 0.197 4.537 4.340 -0.000 0.000 0.598 66 Q C 0.733 176.673 176.000 -0.100 0.000 1.053 66 Q CA 0.580 56.124 55.803 -0.432 0.000 0.613 66 Q CB -0.989 27.418 28.738 -0.552 0.000 4.283 66 Q HN 0.743 nan 8.270 nan 0.000 0.280 67 G N 0.683 109.442 108.800 -0.068 0.000 3.392 67 G HA2 0.182 4.142 3.960 -0.000 0.000 0.247 67 G HA3 0.182 4.142 3.960 -0.000 0.000 0.247 67 G C -0.316 174.619 174.900 0.057 0.000 1.161 67 G CA 0.301 45.401 45.100 -0.000 0.000 1.739 67 G HN 0.160 nan 8.290 nan 0.000 0.619 68 K N -1.059 119.408 120.400 0.112 0.000 2.675 68 K HA 0.549 4.869 4.320 -0.000 0.000 0.280 68 K C -0.503 176.230 176.600 0.221 0.000 0.993 68 K CA -0.189 56.190 56.287 0.153 0.000 0.863 68 K CB 0.190 32.763 32.500 0.122 0.000 1.438 68 K HN 0.219 nan 8.250 nan 0.000 0.389 69 A N 1.752 124.665 122.820 0.155 0.000 2.346 69 A HA 0.411 4.731 4.320 -0.000 0.000 0.252 69 A C 0.861 178.440 177.584 -0.009 0.000 1.089 69 A CA 0.046 52.049 52.037 -0.057 0.000 0.797 69 A CB 0.263 18.994 19.000 -0.448 0.000 1.047 69 A HN 0.507 nan 8.150 nan 0.000 0.494 70 V N 0.917 120.795 119.914 -0.060 0.000 2.227 70 V HA -0.127 3.993 4.120 -0.000 0.000 0.238 70 V C 1.338 177.437 176.094 0.007 0.000 1.039 70 V CA 1.601 63.914 62.300 0.022 0.000 0.990 70 V CB -1.052 30.800 31.823 0.048 0.000 0.635 70 V HN 0.609 nan 8.190 nan 0.000 0.453 71 V N 1.961 121.848 119.914 -0.045 0.000 3.209 71 V HA 0.058 4.178 4.120 -0.000 0.000 0.305 71 V C 0.966 176.994 176.094 -0.110 0.000 1.127 71 V CA 1.104 63.329 62.300 -0.126 0.000 1.235 71 V CB 0.335 32.010 31.823 -0.247 0.000 0.987 71 V HN 0.907 nan 8.190 nan 0.000 0.499 72 E N 0.053 120.184 120.200 -0.116 0.000 2.436 72 E HA 0.030 4.380 4.350 -0.000 0.000 0.167 72 E C 0.118 176.676 176.600 -0.071 0.000 0.898 72 E CA 0.401 56.758 56.400 -0.071 0.000 1.354 72 E CB -0.018 29.667 29.700 -0.024 0.000 1.442 72 E HN 0.531 nan 8.360 nan 0.000 0.671 73 S N 0.860 116.495 115.700 -0.108 0.000 2.488 73 S HA 0.479 4.949 4.470 -0.000 0.000 0.151 73 S C -1.065 173.459 174.600 -0.127 0.000 1.401 73 S CA -0.588 57.562 58.200 -0.083 0.000 1.221 73 S CB -0.328 62.852 63.200 -0.034 0.000 1.407 73 S HN 0.366 nan 8.310 nan 0.000 0.406 74 I N 3.323 123.806 120.570 -0.145 0.000 2.502 74 I HA 0.558 4.728 4.170 -0.000 0.000 0.276 74 I C -1.251 174.795 176.117 -0.119 0.000 1.057 74 I CA -0.264 60.938 61.300 -0.165 0.000 1.163 74 I CB 0.772 38.637 38.000 -0.225 0.000 1.288 74 I HN 0.368 nan 8.210 nan 0.000 0.479 75 Q N 4.350 124.087 119.800 -0.104 0.000 2.348 75 Q HA 0.536 4.876 4.340 -0.000 0.000 0.271 75 Q C -0.546 175.357 176.000 -0.163 0.000 1.067 75 Q CA -0.664 55.070 55.803 -0.115 0.000 0.839 75 Q CB 1.793 30.472 28.738 -0.098 0.000 1.354 75 Q HN 0.554 nan 8.270 nan 0.000 0.447 76 R N 0.229 120.636 120.500 -0.156 0.000 2.801 76 R HA 0.389 4.729 4.340 -0.000 0.000 0.273 76 R C -0.356 175.785 176.300 -0.265 0.000 1.080 76 R CA 0.325 56.318 56.100 -0.180 0.000 1.197 76 R CB 0.180 30.401 30.300 -0.132 0.000 1.109 76 R HN 0.570 nan 8.270 nan 0.000 0.535 77 V N -0.440 119.303 119.914 -0.283 0.000 4.491 77 V HA 0.120 4.240 4.120 -0.000 0.000 0.164 77 V C 0.470 176.427 176.094 -0.228 0.000 1.146 77 V CA 0.584 62.672 62.300 -0.352 0.000 1.322 77 V CB 0.113 31.607 31.823 -0.548 0.000 1.741 77 V HN 0.770 nan 8.190 nan 0.000 0.542 78 S N 2.711 118.287 115.700 -0.207 0.000 3.593 78 S HA 0.065 4.535 4.470 -0.000 0.000 0.224 78 S C 0.778 175.285 174.600 -0.155 0.000 1.333 78 S CA -0.420 57.665 58.200 -0.193 0.000 1.164 78 S CB -1.209 61.849 63.200 -0.237 0.000 1.281 78 S HN 0.459 nan 8.310 nan 0.000 0.457 79 R N 1.483 121.904 120.500 -0.131 0.000 2.802 79 R HA 0.145 4.484 4.340 -0.000 0.000 0.264 79 R C -2.316 173.936 176.300 -0.080 0.000 0.996 79 R CA -0.932 55.110 56.100 -0.098 0.000 1.123 79 R CB -1.045 29.204 30.300 -0.086 0.000 0.996 79 R HN 0.228 nan 8.270 nan 0.000 0.444 80 P HA -0.017 nan 4.420 nan 0.000 0.271 80 P C 0.390 177.671 177.300 -0.031 0.000 1.233 80 P CA 0.585 63.662 63.100 -0.039 0.000 0.789 80 P CB 0.444 32.127 31.700 -0.029 0.000 0.951 81 G N 0.583 109.373 108.800 -0.016 0.000 2.212 81 G HA2 -0.227 3.733 3.960 -0.000 0.000 0.267 81 G HA3 -0.227 3.733 3.960 -0.000 0.000 0.267 81 G C 0.222 175.114 174.900 -0.014 0.000 1.002 81 G CA 0.438 45.532 45.100 -0.009 0.000 0.729 81 G HN 0.651 nan 8.290 nan 0.000 0.517 82 L N -0.480 120.727 121.223 -0.028 0.000 2.918 82 L HA 0.232 4.572 4.340 -0.000 0.000 0.337 82 L C 0.432 177.254 176.870 -0.080 0.000 1.288 82 L CA -0.545 54.271 54.840 -0.039 0.000 0.735 82 L CB -0.199 41.833 42.059 -0.046 0.000 1.134 82 L HN 0.109 nan 8.230 nan 0.000 0.558 83 R N 1.019 121.470 120.500 -0.082 0.000 2.758 83 R HA 0.312 4.652 4.340 -0.000 0.000 0.263 83 R C -0.390 175.701 176.300 -0.348 0.000 1.010 83 R CA 0.428 56.390 56.100 -0.230 0.000 1.114 83 R CB 0.608 30.835 30.300 -0.123 0.000 0.985 83 R HN 0.354 nan 8.270 nan 0.000 0.439 84 I N 2.939 123.139 120.570 -0.617 0.000 2.512 84 I HA 0.264 4.434 4.170 -0.000 0.000 0.287 84 I C -1.147 174.593 176.117 -0.628 0.000 1.069 84 I CA -0.762 60.273 61.300 -0.442 0.000 1.056 84 I CB 1.497 39.371 38.000 -0.209 0.000 1.229 84 I HN 0.382 nan 8.210 nan 0.000 0.429 85 Y N 5.288 125.596 120.300 0.013 0.000 2.338 85 Y HA 0.561 5.111 4.550 -0.000 0.000 0.333 85 Y C -0.128 175.784 175.900 0.019 0.000 0.968 85 Y CA -1.042 57.067 58.100 0.015 0.000 1.123 85 Y CB 1.416 39.881 38.460 0.009 0.000 1.165 85 Y HN 0.306 nan 8.280 nan 0.000 0.452 86 K N 2.469 122.953 120.400 0.139 0.000 2.258 86 K HA 0.594 4.914 4.320 -0.000 0.000 0.236 86 K C -0.144 176.504 176.600 0.080 0.000 1.008 86 K CA -1.057 55.285 56.287 0.093 0.000 0.869 86 K CB 1.700 34.238 32.500 0.065 0.000 1.171 86 K HN 0.709 nan 8.250 nan 0.000 0.447 87 R N 0.724 121.257 120.500 0.056 0.000 2.546 87 R HA 0.171 4.511 4.340 -0.000 0.000 0.266 87 R C 1.475 177.794 176.300 0.032 0.000 1.086 87 R CA -0.444 55.681 56.100 0.041 0.000 1.160 87 R CB 0.468 30.786 30.300 0.030 0.000 1.138 87 R HN 0.609 nan 8.270 nan 0.000 0.567 88 K N 0.284 120.699 120.400 0.025 0.000 2.211 88 K HA -0.173 4.147 4.320 -0.000 0.000 0.204 88 K C 0.425 177.033 176.600 0.013 0.000 1.047 88 K CA 2.197 58.495 56.287 0.019 0.000 0.935 88 K CB -0.075 32.434 32.500 0.015 0.000 0.728 88 K HN 0.658 nan 8.250 nan 0.000 0.452 89 D N -0.371 120.036 120.400 0.013 0.000 2.339 89 D HA -0.031 4.609 4.640 -0.000 0.000 0.217 89 D C 1.525 177.830 176.300 0.009 0.000 1.050 89 D CA 0.096 54.101 54.000 0.008 0.000 0.856 89 D CB 0.560 41.365 40.800 0.008 0.000 0.922 89 D HN 0.305 nan 8.370 nan 0.000 0.518 90 E N 0.559 120.768 120.200 0.015 0.000 2.094 90 E HA 0.211 4.561 4.350 -0.000 0.000 0.193 90 E C 0.349 176.955 176.600 0.010 0.000 0.950 90 E CA -0.023 56.387 56.400 0.016 0.000 0.842 90 E CB -0.079 29.639 29.700 0.030 0.000 0.816 90 E HN 0.208 nan 8.360 nan 0.000 0.465 91 L N 4.165 125.398 121.223 0.017 0.000 3.163 91 L HA -0.139 4.201 4.340 -0.000 0.000 0.327 91 L C -1.783 175.075 176.870 -0.020 0.000 1.030 91 L CA -0.627 54.219 54.840 0.010 0.000 0.897 91 L CB -1.000 41.066 42.059 0.013 0.000 1.389 91 L HN 0.241 nan 8.230 nan 0.000 0.530 92 P HA 0.145 nan 4.420 nan 0.000 0.275 92 P C -0.798 176.421 177.300 -0.136 0.000 1.266 92 P CA -0.409 62.626 63.100 -0.108 0.000 0.793 92 P CB 0.862 32.456 31.700 -0.176 0.000 1.074 93 K N 0.329 120.639 120.400 -0.150 0.000 2.464 93 K HA 0.335 4.655 4.320 -0.000 0.000 0.252 93 K C -0.691 175.808 176.600 -0.169 0.000 1.000 93 K CA -0.838 55.373 56.287 -0.127 0.000 0.951 93 K CB 1.279 33.733 32.500 -0.077 0.000 1.183 93 K HN 0.158 nan 8.250 nan 0.000 0.445 94 V N 4.648 124.444 119.914 -0.197 0.000 2.617 94 V HA -0.125 3.995 4.120 -0.000 0.000 0.304 94 V C 1.184 177.230 176.094 -0.080 0.000 1.040 94 V CA 0.582 62.770 62.300 -0.186 0.000 1.149 94 V CB 0.230 31.995 31.823 -0.096 0.000 0.914 94 V HN 1.003 nan 8.190 nan 0.000 0.487 95 M N 4.740 124.301 119.600 -0.065 0.000 2.206 95 M HA -0.310 4.170 4.480 -0.000 0.000 0.197 95 M C 0.846 177.128 176.300 -0.029 0.000 0.375 95 M CA 0.814 56.098 55.300 -0.026 0.000 0.410 95 M CB -1.114 31.489 32.600 0.006 0.000 1.204 95 M HN 1.751 nan 8.290 nan 0.000 0.932 96 A N -1.259 121.535 122.820 -0.045 0.000 2.790 96 A HA -0.077 4.243 4.320 -0.000 0.000 0.277 96 A C 2.008 179.572 177.584 -0.033 0.000 1.435 96 A CA 2.315 54.330 52.037 -0.037 0.000 0.877 96 A CB -2.248 16.737 19.000 -0.024 0.000 1.007 96 A HN 2.365 nan 8.150 nan 0.000 0.613 97 G N -2.803 105.975 108.800 -0.037 0.000 2.491 97 G HA2 -0.236 3.724 3.960 -0.000 0.000 0.203 97 G HA3 -0.236 3.724 3.960 -0.000 0.000 0.203 97 G C 0.972 175.859 174.900 -0.022 0.000 1.052 97 G CA 0.417 45.499 45.100 -0.030 0.000 0.675 97 G HN 1.026 nan 8.290 nan 0.000 0.504 98 L N 1.691 122.906 121.223 -0.014 0.000 2.042 98 L HA 0.179 4.519 4.340 -0.000 0.000 0.210 98 L C 2.144 179.025 176.870 0.018 0.000 1.076 98 L CA 1.380 56.216 54.840 -0.007 0.000 0.749 98 L CB -0.948 41.111 42.059 0.001 0.000 0.893 98 L HN 0.484 nan 8.230 nan 0.000 0.432 99 G N -0.074 108.749 108.800 0.038 0.000 2.528 99 G HA2 0.491 4.451 3.960 -0.000 0.000 0.289 99 G HA3 0.491 4.451 3.960 -0.000 0.000 0.289 99 G C -0.732 174.222 174.900 0.089 0.000 1.192 99 G CA -0.404 44.759 45.100 0.105 0.000 0.921 99 G HN 0.148 nan 8.290 nan 0.000 0.512 100 I N -1.796 118.886 120.570 0.187 0.000 2.693 100 I HA 0.829 4.999 4.170 -0.000 0.000 0.303 100 I C -0.054 176.148 176.117 0.141 0.000 1.025 100 I CA -1.360 60.024 61.300 0.140 0.000 1.086 100 I CB 2.459 40.564 38.000 0.174 0.000 1.268 100 I HN 0.586 nan 8.210 nan 0.000 0.440 101 A N 5.577 128.451 122.820 0.089 0.000 2.285 101 A HA 0.696 5.016 4.320 -0.000 0.000 0.310 101 A C -0.609 177.048 177.584 0.123 0.000 1.266 101 A CA -0.672 51.441 52.037 0.126 0.000 0.832 101 A CB 0.652 19.669 19.000 0.029 0.000 1.163 101 A HN 0.666 nan 8.150 nan 0.000 0.499 102 V N 3.290 123.286 119.914 0.136 0.000 2.439 102 V HA 0.301 4.421 4.120 -0.000 0.000 0.271 102 V C 0.031 176.167 176.094 0.071 0.000 1.040 102 V CA -0.083 62.270 62.300 0.088 0.000 1.002 102 V CB 0.591 32.453 31.823 0.065 0.000 1.000 102 V HN 0.557 nan 8.190 nan 0.000 0.477 103 V N 4.095 124.043 119.914 0.057 0.000 2.588 103 V HA 0.389 4.509 4.120 -0.000 0.000 0.304 103 V C 0.137 176.256 176.094 0.040 0.000 1.042 103 V CA -0.376 61.953 62.300 0.049 0.000 0.877 103 V CB 2.296 34.152 31.823 0.055 0.000 0.996 103 V HN 0.862 nan 8.190 nan 0.000 0.425 104 S N 3.740 119.462 115.700 0.038 0.000 2.489 104 S HA 0.568 5.037 4.470 -0.000 0.000 0.277 104 S C 0.129 174.761 174.600 0.053 0.000 1.230 104 S CA 0.059 58.283 58.200 0.040 0.000 1.053 104 S CB 0.591 63.814 63.200 0.039 0.000 0.955 104 S HN 1.074 nan 8.310 nan 0.000 0.488 105 T N 1.401 115.981 114.554 0.043 0.000 2.927 105 T HA 0.445 4.795 4.350 -0.000 0.000 0.286 105 T C 0.830 175.551 174.700 0.034 0.000 1.040 105 T CA -0.605 61.520 62.100 0.042 0.000 1.010 105 T CB 1.250 70.138 68.868 0.034 0.000 1.177 105 T HN 0.402 nan 8.240 nan 0.000 0.546 106 S N -0.256 115.461 115.700 0.028 0.000 2.720 106 S HA 0.136 4.606 4.470 -0.000 0.000 0.222 106 S C 0.663 175.273 174.600 0.017 0.000 0.958 106 S CA 0.030 58.242 58.200 0.020 0.000 0.943 106 S CB -0.679 62.529 63.200 0.014 0.000 0.779 106 S HN 0.541 nan 8.310 nan 0.000 0.526 107 K N 0.762 121.174 120.400 0.019 0.000 2.533 107 K HA 0.354 4.674 4.320 -0.000 0.000 0.202 107 K C 0.329 176.940 176.600 0.019 0.000 1.096 107 K CA 0.373 56.670 56.287 0.017 0.000 1.056 107 K CB 0.790 33.299 32.500 0.015 0.000 0.890 107 K HN 0.313 nan 8.250 nan 0.000 0.552 108 G N 0.176 108.989 108.800 0.021 0.000 2.525 108 G HA2 -0.159 3.801 3.960 -0.000 0.000 0.685 108 G HA3 -0.159 3.801 3.960 -0.000 0.000 0.685 108 G C -0.854 174.060 174.900 0.024 0.000 1.285 108 G CA -1.007 44.106 45.100 0.021 0.000 0.849 108 G HN -0.147 nan 8.290 nan 0.000 0.653 109 V N 2.952 122.879 119.914 0.022 0.000 2.324 109 V HA 0.274 4.394 4.120 -0.000 0.000 0.244 109 V C 1.284 177.393 176.094 0.026 0.000 1.144 109 V CA 0.802 63.115 62.300 0.022 0.000 1.158 109 V CB -0.894 30.937 31.823 0.014 0.000 1.254 109 V HN 0.600 nan 8.190 nan 0.000 0.492 110 M N 2.770 122.387 119.600 0.029 0.000 2.278 110 M HA 0.521 5.001 4.480 -0.000 0.000 0.227 110 M C 0.697 177.017 176.300 0.034 0.000 1.138 110 M CA -0.466 54.850 55.300 0.028 0.000 1.014 110 M CB 0.795 33.409 32.600 0.024 0.000 1.289 110 M HN 0.501 nan 8.290 nan 0.000 0.567 111 T N -2.676 111.895 114.554 0.029 0.000 2.952 111 T HA 0.240 4.590 4.350 -0.000 0.000 0.286 111 T C 0.627 175.342 174.700 0.026 0.000 1.024 111 T CA -0.648 61.472 62.100 0.033 0.000 1.029 111 T CB 1.006 69.888 68.868 0.024 0.000 1.094 111 T HN 0.768 nan 8.240 nan 0.000 0.515 112 D N 1.477 121.893 120.400 0.026 0.000 2.137 112 D HA -0.289 4.351 4.640 -0.000 0.000 0.189 112 D C 1.802 178.104 176.300 0.004 0.000 0.998 112 D CA 1.158 55.166 54.000 0.013 0.000 0.839 112 D CB -0.441 40.358 40.800 -0.002 0.000 0.962 112 D HN 0.614 nan 8.370 nan 0.000 0.446 113 R N 1.526 122.024 120.500 -0.003 0.000 2.117 113 R HA -0.157 4.183 4.340 -0.000 0.000 0.243 113 R C 2.371 178.669 176.300 -0.003 0.000 1.143 113 R CA 1.725 57.820 56.100 -0.008 0.000 0.968 113 R CB -0.460 29.831 30.300 -0.014 0.000 0.863 113 R HN 0.315 nan 8.270 nan 0.000 0.444 114 A N 0.598 123.419 122.820 0.001 0.000 1.832 114 A HA -0.067 4.253 4.320 -0.000 0.000 0.214 114 A C 2.397 179.986 177.584 0.008 0.000 1.200 114 A CA 1.759 53.798 52.037 0.004 0.000 0.610 114 A CB -0.964 18.040 19.000 0.007 0.000 0.842 114 A HN 0.496 nan 8.150 nan 0.000 0.444 115 A N -0.597 122.230 122.820 0.013 0.000 1.908 115 A HA -0.194 4.126 4.320 -0.000 0.000 0.218 115 A C 2.261 179.853 177.584 0.013 0.000 1.181 115 A CA 1.863 53.909 52.037 0.016 0.000 0.627 115 A CB -0.583 18.431 19.000 0.023 0.000 0.818 115 A HN 0.548 nan 8.150 nan 0.000 0.445 116 R N -0.509 119.997 120.500 0.010 0.000 2.103 116 R HA -0.240 4.100 4.340 -0.000 0.000 0.234 116 R C 2.453 178.755 176.300 0.004 0.000 1.132 116 R CA 2.267 58.371 56.100 0.006 0.000 0.925 116 R CB -0.411 29.889 30.300 0.001 0.000 0.842 116 R HN 0.712 nan 8.270 nan 0.000 0.430 117 Q N -0.765 119.036 119.800 0.002 0.000 2.181 117 Q HA -0.128 4.212 4.340 -0.000 0.000 0.205 117 Q C 1.940 177.942 176.000 0.003 0.000 0.980 117 Q CA 1.398 57.201 55.803 0.001 0.000 0.862 117 Q CB -0.074 28.663 28.738 -0.001 0.000 0.905 117 Q HN 0.448 nan 8.270 nan 0.000 0.429 118 A N 0.282 123.106 122.820 0.005 0.000 2.121 118 A HA 0.079 4.399 4.320 -0.000 0.000 0.218 118 A C 1.610 179.198 177.584 0.007 0.000 1.154 118 A CA 1.054 53.095 52.037 0.007 0.000 0.679 118 A CB -0.594 18.412 19.000 0.009 0.000 0.795 118 A HN 0.503 nan 8.150 nan 0.000 0.458 119 G N -1.285 107.519 108.800 0.007 0.000 2.137 119 G HA2 -0.158 3.802 3.960 -0.000 0.000 0.237 119 G HA3 -0.158 3.802 3.960 -0.000 0.000 0.237 119 G C -0.004 174.902 174.900 0.010 0.000 1.002 119 G CA 0.447 45.551 45.100 0.007 0.000 0.702 119 G HN 1.620 nan 8.290 nan 0.000 0.515 120 L N -2.723 118.508 121.223 0.013 0.000 2.376 120 L HA 1.013 5.353 4.340 -0.000 0.000 0.258 120 L C 0.274 177.159 176.870 0.024 0.000 1.013 120 L CA -0.632 54.218 54.840 0.017 0.000 0.822 120 L CB 1.771 43.840 42.059 0.017 0.000 1.388 120 L HN 0.395 nan 8.230 nan 0.000 0.413 121 G N -0.683 108.136 108.800 0.031 0.000 2.597 121 G HA2 0.839 4.799 3.960 -0.000 0.000 0.317 121 G HA3 0.839 4.799 3.960 -0.000 0.000 0.317 121 G C -0.745 174.191 174.900 0.060 0.000 1.230 121 G CA -0.435 44.691 45.100 0.044 0.000 0.996 121 G HN 1.151 nan 8.290 nan 0.000 0.490 122 G N -1.446 107.403 108.800 0.081 0.000 2.548 122 G HA2 0.472 4.432 3.960 -0.000 0.000 0.301 122 G HA3 0.472 4.432 3.960 -0.000 0.000 0.301 122 G C -1.338 173.640 174.900 0.130 0.000 1.349 122 G CA -0.674 44.492 45.100 0.110 0.000 0.792 122 G HN 0.669 nan 8.290 nan 0.000 0.481 123 E N 0.011 120.301 120.200 0.150 0.000 2.344 123 E HA 0.319 4.669 4.350 -0.000 0.000 0.270 123 E C 0.236 176.827 176.600 -0.015 0.000 1.021 123 E CA -0.375 56.041 56.400 0.027 0.000 0.887 123 E CB 0.464 30.166 29.700 0.003 0.000 0.997 123 E HN 0.305 nan 8.360 nan 0.000 0.429 124 I N 4.109 124.648 120.570 -0.051 0.000 3.138 124 I HA -0.005 4.165 4.170 -0.000 0.000 0.288 124 I C 0.751 176.835 176.117 -0.055 0.000 1.148 124 I CA 0.044 61.342 61.300 -0.003 0.000 1.315 124 I CB 0.407 38.430 38.000 0.039 0.000 1.426 124 I HN 0.669 nan 8.210 nan 0.000 0.615 125 I N 0.652 121.199 120.570 -0.038 0.000 3.859 125 I HA 0.097 4.267 4.170 -0.000 0.000 0.266 125 I C -0.325 175.714 176.117 -0.129 0.000 1.132 125 I CA 0.527 61.780 61.300 -0.077 0.000 1.361 125 I CB 0.665 38.642 38.000 -0.038 0.000 1.690 125 I HN 0.752 nan 8.210 nan 0.000 0.424 126 C N -1.450 117.803 119.300 -0.078 0.000 3.288 126 C HA 0.557 5.017 4.460 -0.000 0.000 0.318 126 C C -1.046 174.009 174.990 0.109 0.000 1.356 126 C CA -0.901 58.042 59.018 -0.125 0.000 1.359 126 C CB 0.869 28.554 27.740 -0.091 0.000 1.688 126 C HN 0.287 nan 8.230 nan 0.000 0.467 127 Y N 1.002 121.274 120.300 -0.048 0.000 2.724 127 Y HA 0.404 4.954 4.550 -0.000 0.000 0.370 127 Y C 0.612 176.480 175.900 -0.054 0.000 0.978 127 Y CA -1.248 56.833 58.100 -0.032 0.000 1.443 127 Y CB -0.243 38.201 38.460 -0.027 0.000 1.386 127 Y HN 0.549 nan 8.280 nan 0.000 0.557 128 V N 1.771 121.714 119.914 0.047 0.000 2.458 128 V HA 0.297 4.417 4.120 -0.000 0.000 0.287 128 V C 0.834 176.913 176.094 -0.025 0.000 1.009 128 V CA -0.186 62.002 62.300 -0.185 0.000 1.091 128 V CB -0.405 31.117 31.823 -0.503 0.000 0.960 128 V HN 0.534 nan 8.190 nan 0.000 0.476 129 A N 0.000 122.811 122.820 -0.015 0.000 2.254 129 A HA 0.000 4.320 4.320 -0.000 0.000 0.244 129 A CA 0.000 52.144 52.037 0.179 0.000 0.836 129 A CB 0.000 19.049 19.000 0.082 0.000 0.831 129 A HN 0.000 nan 8.150 nan 0.000 0.486