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 1t1n_1_A DATA FIRST_RESID 1 DATA SEQUENCE SLSDKDKAAV RALWSKIGKS SDAIGNDALS RMIVVYPQTK IYFSHWPDVT DATA SEQUENCE PGSPNIKAHG KKVMGGIALA VSKIDDLKTG LMELSEQHAY KLRVDPSNFK DATA SEQUENCE ILNHCILVVI STMFPKEFTP EAHVSLDKFL SGVALALAER YR 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 0.000 174.617 174.600 0.029 0.000 1.055 1 S CA 0.000 58.211 58.200 0.019 0.000 1.107 1 S CB 0.000 63.208 63.200 0.013 0.000 0.593 2 L N 2.681 123.927 121.223 0.039 0.000 2.371 2 L HA 0.626 4.964 4.340 -0.004 0.000 0.272 2 L C 1.042 177.930 176.870 0.029 0.000 1.124 2 L CA -0.531 54.337 54.840 0.046 0.000 0.816 2 L CB 1.259 43.361 42.059 0.072 0.000 1.129 2 L HN 0.955 nan 8.230 nan 0.000 0.448 3 S N -0.179 115.535 115.700 0.024 0.000 2.693 3 S HA 0.192 4.659 4.470 -0.004 0.000 0.276 3 S C 0.505 175.111 174.600 0.011 0.000 1.192 3 S CA -0.756 57.453 58.200 0.014 0.000 0.994 3 S CB 1.429 64.636 63.200 0.012 0.000 1.012 3 S HN 0.605 nan 8.310 nan 0.000 0.550 4 D N 0.506 120.909 120.400 0.006 0.000 2.263 4 D HA -0.073 4.565 4.640 -0.004 0.000 0.208 4 D C 1.594 177.893 176.300 -0.001 0.000 0.971 4 D CA 1.015 55.016 54.000 0.002 0.000 0.867 4 D CB -0.133 40.668 40.800 0.000 0.000 0.929 4 D HN 0.680 nan 8.370 nan 0.000 0.492 5 K N 0.702 121.103 120.400 0.001 0.000 2.062 5 K HA -0.128 4.189 4.320 -0.004 0.000 0.205 5 K C 1.252 177.852 176.600 -0.000 0.000 1.051 5 K CA 1.028 57.315 56.287 -0.000 0.000 0.941 5 K CB 0.202 32.703 32.500 0.001 0.000 0.719 5 K HN -0.110 nan 8.250 nan 0.000 0.440 6 D N 1.073 121.477 120.400 0.007 0.000 2.117 6 D HA -0.141 4.497 4.640 -0.004 0.000 0.197 6 D C 1.806 178.100 176.300 -0.010 0.000 0.987 6 D CA 1.250 55.257 54.000 0.012 0.000 0.829 6 D CB 0.043 40.864 40.800 0.034 0.000 0.961 6 D HN 0.260 nan 8.370 nan 0.000 0.460 7 K N 0.643 121.035 120.400 -0.013 0.000 2.026 7 K HA -0.055 4.263 4.320 -0.004 0.000 0.208 7 K C 2.167 178.736 176.600 -0.052 0.000 1.048 7 K CA 1.190 57.454 56.287 -0.038 0.000 0.929 7 K CB -0.085 32.404 32.500 -0.018 0.000 0.713 7 K HN 0.014 nan 8.250 nan 0.000 0.439 8 A N 1.416 124.219 122.820 -0.029 0.000 1.930 8 A HA -0.083 4.234 4.320 -0.004 0.000 0.217 8 A C 2.351 179.919 177.584 -0.026 0.000 1.175 8 A CA 1.759 53.782 52.037 -0.024 0.000 0.627 8 A CB -0.625 18.367 19.000 -0.013 0.000 0.815 8 A HN 0.334 nan 8.150 nan 0.000 0.443 9 A N -0.563 122.244 122.820 -0.023 0.000 1.898 9 A HA 0.042 4.360 4.320 -0.004 0.000 0.216 9 A C 2.206 179.774 177.584 -0.027 0.000 1.181 9 A CA 1.660 53.689 52.037 -0.014 0.000 0.620 9 A CB -0.851 18.148 19.000 -0.001 0.000 0.819 9 A HN 0.361 nan 8.150 nan 0.000 0.442 10 V N 0.115 119.983 119.914 -0.078 0.000 2.343 10 V HA -0.271 3.847 4.120 -0.004 0.000 0.247 10 V C 2.636 178.667 176.094 -0.106 0.000 1.051 10 V CA 2.251 64.452 62.300 -0.165 0.000 1.036 10 V CB -0.824 30.739 31.823 -0.433 0.000 0.654 10 V HN 0.522 nan 8.190 nan 0.000 0.451 11 R N 0.086 120.536 120.500 -0.083 0.000 2.092 11 R HA -0.084 4.253 4.340 -0.004 0.000 0.231 11 R C 2.423 178.739 176.300 0.026 0.000 1.119 11 R CA 1.413 57.505 56.100 -0.015 0.000 0.970 11 R CB -0.557 29.732 30.300 -0.018 0.000 0.864 11 R HN 0.535 nan 8.270 nan 0.000 0.440 12 A N 1.174 123.993 122.820 -0.001 0.000 1.930 12 A HA -0.136 4.182 4.320 -0.004 0.000 0.217 12 A C 2.057 179.632 177.584 -0.015 0.000 1.175 12 A CA 0.930 52.963 52.037 -0.008 0.000 0.627 12 A CB -0.350 18.643 19.000 -0.010 0.000 0.815 12 A HN 0.226 nan 8.150 nan 0.000 0.443 13 L N -1.027 120.200 121.223 0.006 0.000 2.005 13 L HA -0.094 4.244 4.340 -0.004 0.000 0.207 13 L C 2.277 179.137 176.870 -0.017 0.000 1.072 13 L CA 2.029 56.869 54.840 -0.001 0.000 0.744 13 L CB -0.787 41.306 42.059 0.057 0.000 0.895 13 L HN 0.672 nan 8.230 nan 0.000 0.433 14 W N -0.154 121.057 121.300 -0.149 0.000 2.350 14 W HA -0.279 4.379 4.660 -0.003 0.000 0.289 14 W C 2.571 179.007 176.519 -0.139 0.000 1.215 14 W CA 1.632 58.886 57.345 -0.151 0.000 1.236 14 W CB -0.225 29.146 29.460 -0.147 0.000 1.130 14 W HN 0.491 nan 8.180 nan 0.000 0.541 15 S N 0.785 116.429 115.700 -0.094 0.000 2.382 15 S HA -0.222 4.245 4.470 -0.004 0.000 0.228 15 S C 1.744 176.192 174.600 -0.253 0.000 1.027 15 S CA 1.805 59.905 58.200 -0.167 0.000 0.991 15 S CB -0.249 62.912 63.200 -0.065 0.000 0.823 15 S HN 0.310 nan 8.310 nan 0.000 0.469 16 K N 0.452 120.704 120.400 -0.247 0.000 2.167 16 K HA 0.181 4.498 4.320 -0.004 0.000 0.203 16 K C 1.933 178.247 176.600 -0.477 0.000 1.052 16 K CA 1.422 57.540 56.287 -0.281 0.000 0.956 16 K CB -0.134 32.235 32.500 -0.218 0.000 0.735 16 K HN 0.741 nan 8.250 nan 0.000 0.451 17 I N -4.659 115.508 120.570 -0.672 0.000 4.035 17 I HA 0.273 4.440 4.170 -0.004 0.000 0.321 17 I C 1.824 177.494 176.117 -0.745 0.000 1.289 17 I CA 0.111 60.839 61.300 -0.953 0.000 1.236 17 I CB 0.152 37.482 38.000 -1.116 0.000 1.076 17 I HN -0.091 nan 8.210 nan 0.000 0.418 18 G N 3.036 111.215 108.800 -1.035 0.000 2.501 18 G HA2 -0.269 3.689 3.960 -0.004 0.000 0.220 18 G HA3 -0.269 3.689 3.960 -0.004 0.000 0.220 18 G C 1.600 176.145 174.900 -0.591 0.000 1.114 18 G CA 1.173 45.483 45.100 -1.316 0.000 0.757 18 G HN 0.678 nan 8.290 nan 0.000 0.559 19 K N 0.180 120.357 120.400 -0.371 0.000 2.063 19 K HA -0.002 4.316 4.320 -0.004 0.000 0.208 19 K C 1.711 178.250 176.600 -0.101 0.000 1.048 19 K CA 1.571 57.751 56.287 -0.179 0.000 0.928 19 K CB -0.309 32.127 32.500 -0.107 0.000 0.713 19 K HN 0.114 nan 8.250 nan 0.000 0.442 20 S N 1.225 116.889 115.700 -0.060 0.000 2.685 20 S HA 0.044 4.512 4.470 -0.004 0.000 0.240 20 S C 1.291 175.902 174.600 0.018 0.000 0.967 20 S CA 0.138 58.356 58.200 0.030 0.000 1.009 20 S CB 0.307 63.627 63.200 0.199 0.000 0.776 20 S HN 0.487 nan 8.310 nan 0.000 0.467 21 S N 1.154 116.829 115.700 -0.041 0.000 2.481 21 S HA -0.093 4.375 4.470 -0.004 0.000 0.231 21 S C 1.128 175.777 174.600 0.081 0.000 0.996 21 S CA 0.721 58.951 58.200 0.050 0.000 0.942 21 S CB -0.152 63.123 63.200 0.124 0.000 0.768 21 S HN 0.297 nan 8.310 nan 0.000 0.520 22 D N 2.455 122.881 120.400 0.043 0.000 2.123 22 D HA 0.150 4.787 4.640 -0.004 0.000 0.200 22 D C 2.286 178.606 176.300 0.034 0.000 0.976 22 D CA 1.449 55.472 54.000 0.038 0.000 0.831 22 D CB -0.686 40.126 40.800 0.019 0.000 0.974 22 D HN 0.538 nan 8.370 nan 0.000 0.469 23 A N 0.586 123.423 122.820 0.028 0.000 1.930 23 A HA -0.095 4.222 4.320 -0.004 0.000 0.217 23 A C 2.330 179.934 177.584 0.033 0.000 1.175 23 A CA 0.722 52.770 52.037 0.020 0.000 0.627 23 A CB -0.640 18.364 19.000 0.006 0.000 0.815 23 A HN 0.186 nan 8.150 nan 0.000 0.443 24 I N -0.400 120.207 120.570 0.063 0.000 2.226 24 I HA -0.206 3.962 4.170 -0.004 0.000 0.245 24 I C 2.687 178.847 176.117 0.073 0.000 1.100 24 I CA 1.239 62.587 61.300 0.080 0.000 1.374 24 I CB -0.623 37.456 38.000 0.133 0.000 1.057 24 I HN 0.402 nan 8.210 nan 0.000 0.413 25 G N 0.599 109.447 108.800 0.080 0.000 2.402 25 G HA2 -0.300 3.658 3.960 -0.004 0.000 0.216 25 G HA3 -0.300 3.658 3.960 -0.004 0.000 0.216 25 G C 1.369 176.304 174.900 0.057 0.000 1.162 25 G CA 1.072 46.217 45.100 0.074 0.000 0.777 25 G HN 0.366 nan 8.290 nan 0.000 0.539 26 N N 0.833 119.557 118.700 0.041 0.000 2.058 26 N HA -0.133 4.605 4.740 -0.004 0.000 0.191 26 N C 1.827 177.352 175.510 0.025 0.000 1.037 26 N CA 1.826 54.892 53.050 0.027 0.000 0.848 26 N CB -0.376 38.118 38.487 0.011 0.000 1.021 26 N HN 0.148 nan 8.380 nan 0.000 0.422 27 D N -0.620 119.793 120.400 0.021 0.000 2.117 27 D HA -0.021 4.616 4.640 -0.004 0.000 0.197 27 D C 1.717 178.032 176.300 0.025 0.000 0.987 27 D CA 1.343 55.352 54.000 0.015 0.000 0.829 27 D CB -0.429 40.372 40.800 0.003 0.000 0.961 27 D HN 0.435 nan 8.370 nan 0.000 0.460 28 A N -0.297 122.544 122.820 0.035 0.000 1.968 28 A HA -0.045 4.273 4.320 -0.004 0.000 0.217 28 A C 2.109 179.730 177.584 0.061 0.000 1.169 28 A CA 0.750 52.812 52.037 0.042 0.000 0.638 28 A CB -0.545 18.482 19.000 0.045 0.000 0.812 28 A HN 0.316 nan 8.150 nan 0.000 0.446 29 L N -0.352 120.906 121.223 0.059 0.000 2.131 29 L HA -0.015 4.323 4.340 -0.004 0.000 0.206 29 L C 2.616 179.505 176.870 0.032 0.000 1.087 29 L CA 1.981 56.852 54.840 0.052 0.000 0.767 29 L CB -0.498 41.595 42.059 0.058 0.000 0.917 29 L HN 0.302 nan 8.230 nan 0.000 0.441 30 S N -0.356 115.363 115.700 0.031 0.000 2.353 30 S HA -0.215 4.252 4.470 -0.004 0.000 0.222 30 S C 2.002 176.631 174.600 0.048 0.000 1.035 30 S CA 1.504 59.721 58.200 0.029 0.000 1.025 30 S CB -0.321 62.892 63.200 0.021 0.000 0.902 30 S HN 0.422 nan 8.310 nan 0.000 0.440 31 R N 0.654 121.188 120.500 0.058 0.000 2.096 31 R HA -0.018 4.319 4.340 -0.004 0.000 0.235 31 R C 2.478 178.875 176.300 0.161 0.000 1.127 31 R CA 1.428 57.578 56.100 0.085 0.000 0.968 31 R CB -0.390 29.958 30.300 0.079 0.000 0.861 31 R HN 0.440 nan 8.270 nan 0.000 0.440 32 M N 0.443 120.152 119.600 0.182 0.000 2.159 32 M HA -0.155 4.323 4.480 -0.004 0.000 0.263 32 M C 1.974 178.430 176.300 0.260 0.000 1.063 32 M CA 1.666 57.134 55.300 0.280 0.000 1.110 32 M CB 0.059 32.769 32.600 0.182 0.000 1.374 32 M HN 0.143 nan 8.290 nan 0.000 0.411 33 I N -0.672 119.987 120.570 0.149 0.000 2.333 33 I HA -0.204 3.964 4.170 -0.004 0.000 0.246 33 I C 2.028 178.205 176.117 0.100 0.000 1.106 33 I CA 0.548 61.922 61.300 0.123 0.000 1.411 33 I CB 0.104 38.136 38.000 0.053 0.000 1.082 33 I HN 0.094 nan 8.210 nan 0.000 0.420 34 V N -0.030 119.926 119.914 0.071 0.000 2.283 34 V HA -0.212 3.905 4.120 -0.004 0.000 0.243 34 V C 2.179 178.271 176.094 -0.003 0.000 1.039 34 V CA 1.540 63.860 62.300 0.032 0.000 1.016 34 V CB -0.262 31.572 31.823 0.018 0.000 0.650 34 V HN 0.204 nan 8.190 nan 0.000 0.449 35 V N -1.577 118.317 119.914 -0.033 0.000 3.041 35 V HA -0.058 4.059 4.120 -0.004 0.000 0.260 35 V C 0.617 176.438 176.094 -0.455 0.000 1.105 35 V CA 1.126 63.265 62.300 -0.268 0.000 1.125 35 V CB -0.655 30.946 31.823 -0.370 0.000 0.730 35 V HN 0.654 nan 8.190 nan 0.000 0.479 36 Y N -1.549 118.790 120.300 0.066 0.000 2.477 36 Y HA 0.360 4.909 4.550 -0.003 0.000 0.340 36 Y C -1.896 174.048 175.900 0.074 0.000 0.987 36 Y CA -2.107 56.035 58.100 0.070 0.000 1.127 36 Y CB 0.525 39.035 38.460 0.084 0.000 1.139 36 Y HN 0.173 nan 8.280 nan 0.000 0.637 37 P HA -0.273 nan 4.420 nan 0.000 0.219 37 P C 1.136 178.500 177.300 0.107 0.000 1.144 37 P CA 1.773 64.934 63.100 0.103 0.000 0.806 37 P CB 0.181 31.911 31.700 0.050 0.000 0.771 38 Q N -0.940 118.933 119.800 0.123 0.000 2.439 38 Q HA -0.100 4.238 4.340 -0.004 0.000 0.211 38 Q C 1.430 177.502 176.000 0.122 0.000 0.978 38 Q CA 1.733 57.591 55.803 0.091 0.000 0.897 38 Q CB -1.335 27.457 28.738 0.091 0.000 0.956 38 Q HN 0.274 nan 8.270 nan 0.000 0.483 39 T N -2.854 111.823 114.554 0.205 0.000 3.081 39 T HA 0.194 4.541 4.350 -0.004 0.000 0.250 39 T C 1.480 176.394 174.700 0.358 0.000 1.100 39 T CA 0.034 62.332 62.100 0.330 0.000 1.038 39 T CB 0.158 69.225 68.868 0.333 0.000 0.962 39 T HN 0.184 nan 8.240 nan 0.000 0.516 40 K N 1.102 121.630 120.400 0.215 0.000 2.211 40 K HA 0.134 4.452 4.320 -0.004 0.000 0.203 40 K C 1.935 178.572 176.600 0.062 0.000 1.050 40 K CA 1.114 57.517 56.287 0.193 0.000 0.945 40 K CB -0.448 32.113 32.500 0.102 0.000 0.732 40 K HN 0.604 nan 8.250 nan 0.000 0.451 41 I N -1.697 118.817 120.570 -0.093 0.000 2.567 41 I HA -0.232 3.935 4.170 -0.004 0.000 0.257 41 I C 1.206 177.088 176.117 -0.392 0.000 1.184 41 I CA 1.227 62.373 61.300 -0.257 0.000 1.451 41 I CB -0.542 37.208 38.000 -0.417 0.000 1.089 41 I HN 0.028 nan 8.210 nan 0.000 0.441 42 Y N 0.397 120.495 120.300 -0.336 0.000 2.561 42 Y HA 0.078 4.624 4.550 -0.008 0.000 0.291 42 Y C 1.084 176.420 175.900 -0.940 0.000 1.141 42 Y CA 0.741 58.448 58.100 -0.656 0.000 1.303 42 Y CB -0.230 37.693 38.460 -0.895 0.000 1.015 42 Y HN 0.105 nan 8.280 nan 0.000 0.547 43 F N -1.852 117.901 119.950 -0.329 0.000 2.805 43 F HA 0.207 4.730 4.527 -0.007 0.000 0.317 43 F C 1.675 177.005 175.800 -0.784 0.000 1.146 43 F CA -0.387 57.034 58.000 -0.965 0.000 1.265 43 F CB -0.306 38.021 39.000 -1.122 0.000 0.992 43 F HN -0.098 nan 8.300 nan 0.000 0.511 44 S N -0.682 114.862 115.700 -0.260 0.000 2.453 44 S HA -0.200 4.267 4.470 -0.004 0.000 0.231 44 S C 1.836 176.384 174.600 -0.085 0.000 1.005 44 S CA 1.222 59.350 58.200 -0.120 0.000 0.949 44 S CB -0.865 62.297 63.200 -0.063 0.000 0.774 44 S HN 0.618 nan 8.310 nan 0.000 0.510 45 H N -1.189 117.807 119.070 -0.123 0.000 2.559 45 H HA 0.102 4.655 4.556 -0.005 0.000 0.273 45 H C -0.233 175.184 175.328 0.149 0.000 1.000 45 H CA -0.137 55.903 56.048 -0.014 0.000 1.195 45 H CB -0.611 29.134 29.762 -0.029 0.000 1.368 45 H HN 0.440 nan 8.280 nan 0.000 0.592 46 W N 2.607 123.755 121.300 -0.254 0.000 2.313 46 W HA 0.251 4.909 4.660 -0.002 0.000 0.328 46 W C -1.463 175.031 176.519 -0.042 0.000 1.197 46 W CA -2.818 54.453 57.345 -0.122 0.000 1.235 46 W CB 0.481 29.857 29.460 -0.140 0.000 1.158 46 W HN 0.053 nan 8.180 nan 0.000 0.578 47 P HA -0.109 nan 4.420 nan 0.000 0.219 47 P C 0.004 177.369 177.300 0.108 0.000 1.150 47 P CA 1.484 64.659 63.100 0.124 0.000 0.814 47 P CB 0.605 32.356 31.700 0.084 0.000 0.787 48 D N -0.454 120.022 120.400 0.126 0.000 2.549 48 D HA 0.272 4.909 4.640 -0.004 0.000 0.251 48 D C -0.887 175.501 176.300 0.146 0.000 1.153 48 D CA -0.683 53.372 54.000 0.092 0.000 0.861 48 D CB 1.421 42.245 40.800 0.040 0.000 1.207 48 D HN -0.318 nan 8.370 nan 0.000 0.543 49 V N 3.890 123.883 119.914 0.131 0.000 2.572 49 V HA 0.288 4.405 4.120 -0.004 0.000 0.274 49 V C 0.139 176.283 176.094 0.084 0.000 1.075 49 V CA -0.382 62.011 62.300 0.155 0.000 1.237 49 V CB 0.508 32.417 31.823 0.143 0.000 1.517 49 V HN 0.705 nan 8.190 nan 0.000 0.616 50 T N -2.187 112.404 114.554 0.062 0.000 2.907 50 T HA 0.544 4.891 4.350 -0.004 0.000 0.292 50 T C -2.036 172.679 174.700 0.026 0.000 1.043 50 T CA -2.012 60.111 62.100 0.038 0.000 1.003 50 T CB 2.713 71.598 68.868 0.028 0.000 1.084 50 T HN -0.007 nan 8.240 nan 0.000 0.483 51 P HA -0.153 nan 4.420 nan 0.000 0.220 51 P C 1.763 179.064 177.300 0.001 0.000 1.155 51 P CA 1.992 65.099 63.100 0.010 0.000 0.880 51 P CB -0.333 31.372 31.700 0.009 0.000 0.790 52 G N -1.033 107.767 108.800 -0.001 0.000 2.418 52 G HA2 -0.212 3.745 3.960 -0.004 0.000 0.217 52 G HA3 -0.212 3.745 3.960 -0.004 0.000 0.217 52 G C 0.579 175.468 174.900 -0.018 0.000 1.158 52 G CA 0.475 45.570 45.100 -0.009 0.000 0.771 52 G HN 0.401 nan 8.290 nan 0.000 0.545 53 S N 1.420 117.109 115.700 -0.017 0.000 3.508 53 S HA -0.072 4.395 4.470 -0.004 0.000 0.422 53 S C -0.412 174.144 174.600 -0.074 0.000 1.146 53 S CA 0.238 58.417 58.200 -0.035 0.000 0.893 53 S CB 0.826 64.015 63.200 -0.017 0.000 0.629 53 S HN 0.212 nan 8.310 nan 0.000 0.468 54 P HA -0.036 nan 4.420 nan 0.000 0.221 54 P C 0.639 177.819 177.300 -0.200 0.000 1.150 54 P CA 1.132 64.163 63.100 -0.115 0.000 0.800 54 P CB -0.088 31.556 31.700 -0.093 0.000 0.787 55 N N -0.244 118.267 118.700 -0.315 0.000 2.270 55 N HA 0.005 4.743 4.740 -0.004 0.000 0.181 55 N C 1.911 177.038 175.510 -0.639 0.000 1.016 55 N CA 0.677 53.331 53.050 -0.660 0.000 0.870 55 N CB -0.489 37.347 38.487 -1.086 0.000 0.979 55 N HN 0.114 nan 8.380 nan 0.000 0.431 56 I N 0.606 120.985 120.570 -0.318 0.000 2.353 56 I HA -0.181 3.987 4.170 -0.004 0.000 0.248 56 I C 2.166 178.247 176.117 -0.061 0.000 1.119 56 I CA 0.910 62.140 61.300 -0.116 0.000 1.417 56 I CB -0.029 37.961 38.000 -0.017 0.000 1.078 56 I HN 0.104 nan 8.210 nan 0.000 0.421 57 K N 0.851 121.201 120.400 -0.083 0.000 2.057 57 K HA -0.149 4.168 4.320 -0.004 0.000 0.207 57 K C 2.129 178.703 176.600 -0.045 0.000 1.049 57 K CA 1.514 57.772 56.287 -0.048 0.000 0.931 57 K CB -0.067 32.401 32.500 -0.052 0.000 0.714 57 K HN 0.296 nan 8.250 nan 0.000 0.440 58 A N -0.478 122.291 122.820 -0.084 0.000 1.930 58 A HA -0.143 4.175 4.320 -0.004 0.000 0.215 58 A C 1.795 179.372 177.584 -0.011 0.000 1.176 58 A CA 1.400 53.402 52.037 -0.059 0.000 0.632 58 A CB -0.548 18.395 19.000 -0.096 0.000 0.819 58 A HN 0.381 nan 8.150 nan 0.000 0.445 59 H N -0.581 118.434 119.070 -0.091 0.000 2.436 59 H HA 0.094 4.647 4.556 -0.005 0.000 0.294 59 H C 2.102 177.475 175.328 0.075 0.000 1.048 59 H CA 1.349 57.420 56.048 0.037 0.000 1.353 59 H CB -0.183 29.657 29.762 0.130 0.000 1.414 59 H HN 0.373 nan 8.280 nan 0.000 0.536 60 G N 0.175 109.019 108.800 0.073 0.000 2.422 60 G HA2 -0.279 3.679 3.960 -0.004 0.000 0.218 60 G HA3 -0.279 3.679 3.960 -0.004 0.000 0.218 60 G C 1.663 176.570 174.900 0.012 0.000 1.140 60 G CA 0.694 45.823 45.100 0.049 0.000 0.775 60 G HN 0.404 nan 8.290 nan 0.000 0.545 61 K N 0.741 121.140 120.400 -0.001 0.000 2.063 61 K HA -0.092 4.226 4.320 -0.004 0.000 0.208 61 K C 2.386 178.978 176.600 -0.013 0.000 1.048 61 K CA 1.365 57.655 56.287 0.006 0.000 0.928 61 K CB -0.120 32.380 32.500 -0.000 0.000 0.713 61 K HN 0.168 nan 8.250 nan 0.000 0.442 62 K N 0.120 120.472 120.400 -0.080 0.000 2.097 62 K HA -0.084 4.234 4.320 -0.004 0.000 0.205 62 K C 2.041 178.584 176.600 -0.096 0.000 1.050 62 K CA 1.280 57.500 56.287 -0.111 0.000 0.938 62 K CB -0.017 32.339 32.500 -0.240 0.000 0.718 62 K HN 0.047 nan 8.250 nan 0.000 0.442 63 V N 1.338 121.189 119.914 -0.105 0.000 2.453 63 V HA -0.179 3.939 4.120 -0.004 0.000 0.247 63 V C 2.192 178.292 176.094 0.010 0.000 1.048 63 V CA 1.248 63.534 62.300 -0.023 0.000 1.049 63 V CB -0.276 31.571 31.823 0.039 0.000 0.672 63 V HN 0.280 nan 8.190 nan 0.000 0.457 64 M N 0.451 120.078 119.600 0.045 0.000 2.394 64 M HA 0.035 4.512 4.480 -0.004 0.000 0.264 64 M C 2.167 178.521 176.300 0.090 0.000 1.073 64 M CA 1.400 56.763 55.300 0.106 0.000 1.111 64 M CB -1.713 31.001 32.600 0.191 0.000 1.401 64 M HN 0.387 nan 8.290 nan 0.000 0.448 65 G N -0.438 108.395 108.800 0.055 0.000 2.403 65 G HA2 -0.053 3.904 3.960 -0.004 0.000 0.216 65 G HA3 -0.053 3.904 3.960 -0.004 0.000 0.216 65 G C 1.578 176.474 174.900 -0.006 0.000 1.154 65 G CA 0.799 45.925 45.100 0.043 0.000 0.784 65 G HN 0.535 nan 8.290 nan 0.000 0.538 66 G N 0.860 109.645 108.800 -0.025 0.000 2.422 66 G HA2 -0.098 3.859 3.960 -0.004 0.000 0.218 66 G HA3 -0.098 3.859 3.960 -0.004 0.000 0.218 66 G C 1.612 176.451 174.900 -0.101 0.000 1.140 66 G CA 0.609 45.678 45.100 -0.051 0.000 0.775 66 G HN 0.292 nan 8.290 nan 0.000 0.545 67 I N 1.803 122.297 120.570 -0.127 0.000 2.233 67 I HA -0.045 4.122 4.170 -0.004 0.000 0.243 67 I C 3.235 179.134 176.117 -0.363 0.000 1.093 67 I CA 1.038 62.209 61.300 -0.216 0.000 1.380 67 I CB -1.266 36.593 38.000 -0.236 0.000 1.067 67 I HN 0.248 nan 8.210 nan 0.000 0.413 68 A N 0.744 123.338 122.820 -0.376 0.000 1.940 68 A HA -0.235 4.082 4.320 -0.004 0.000 0.219 68 A C 2.320 179.795 177.584 -0.183 0.000 1.176 68 A CA 1.668 53.497 52.037 -0.348 0.000 0.631 68 A CB -0.941 18.093 19.000 0.057 0.000 0.814 68 A HN 0.398 nan 8.150 nan 0.000 0.446 69 L N -0.318 120.844 121.223 -0.103 0.000 2.046 69 L HA -0.043 4.295 4.340 -0.004 0.000 0.208 69 L C 2.632 179.465 176.870 -0.062 0.000 1.077 69 L CA 2.244 57.047 54.840 -0.062 0.000 0.747 69 L CB -0.792 41.240 42.059 -0.045 0.000 0.896 69 L HN 0.324 nan 8.230 nan 0.000 0.432 70 A N -1.194 121.588 122.820 -0.064 0.000 1.933 70 A HA -0.122 4.195 4.320 -0.004 0.000 0.218 70 A C 2.254 179.910 177.584 0.119 0.000 1.175 70 A CA 1.821 53.867 52.037 0.013 0.000 0.628 70 A CB -1.039 17.943 19.000 -0.030 0.000 0.814 70 A HN 0.322 nan 8.150 nan 0.000 0.444 71 V N 0.703 120.605 119.914 -0.021 0.000 2.261 71 V HA -0.247 3.871 4.120 -0.004 0.000 0.246 71 V C 3.039 179.074 176.094 -0.099 0.000 1.047 71 V CA 2.454 64.637 62.300 -0.195 0.000 1.015 71 V CB -0.896 30.633 31.823 -0.490 0.000 0.642 71 V HN 0.824 nan 8.190 nan 0.000 0.446 72 S N -0.308 115.348 115.700 -0.073 0.000 2.402 72 S HA -0.135 4.333 4.470 -0.004 0.000 0.229 72 S C 1.536 176.127 174.600 -0.014 0.000 1.021 72 S CA 0.868 59.051 58.200 -0.029 0.000 0.974 72 S CB -0.243 62.950 63.200 -0.012 0.000 0.800 72 S HN 0.491 nan 8.310 nan 0.000 0.484 73 K N 1.174 121.569 120.400 -0.009 0.000 2.577 73 K HA 0.363 4.680 4.320 -0.004 0.000 0.210 73 K C 1.140 177.753 176.600 0.020 0.000 1.048 73 K CA -0.181 56.105 56.287 -0.000 0.000 1.188 73 K CB -0.571 31.922 32.500 -0.011 0.000 0.910 73 K HN 0.501 nan 8.250 nan 0.000 0.483 74 I N 1.204 121.795 120.570 0.035 0.000 2.623 74 I HA -0.282 3.885 4.170 -0.004 0.000 0.261 74 I C 0.743 176.889 176.117 0.050 0.000 1.204 74 I CA 1.447 62.793 61.300 0.076 0.000 1.444 74 I CB 0.292 38.314 38.000 0.037 0.000 1.094 74 I HN 0.148 nan 8.210 nan 0.000 0.451 75 D N -0.095 120.318 120.400 0.021 0.000 2.333 75 D HA -0.033 4.604 4.640 -0.004 0.000 0.208 75 D C 0.145 176.449 176.300 0.007 0.000 0.984 75 D CA 0.676 54.684 54.000 0.014 0.000 0.873 75 D CB 0.168 40.971 40.800 0.006 0.000 0.935 75 D HN 0.314 nan 8.370 nan 0.000 0.521 76 D N 0.213 120.614 120.400 0.002 0.000 2.364 76 D HA 0.163 4.801 4.640 -0.004 0.000 0.251 76 D C 1.042 177.330 176.300 -0.020 0.000 1.282 76 D CA -0.260 53.734 54.000 -0.009 0.000 0.927 76 D CB 0.584 41.377 40.800 -0.011 0.000 1.267 76 D HN -0.162 nan 8.370 nan 0.000 0.531 77 L N 2.094 123.300 121.223 -0.027 0.000 2.056 77 L HA -0.070 4.267 4.340 -0.004 0.000 0.207 77 L C 2.458 179.285 176.870 -0.072 0.000 1.078 77 L CA 0.857 55.662 54.840 -0.058 0.000 0.749 77 L CB -0.168 41.837 42.059 -0.090 0.000 0.901 77 L HN 0.355 nan 8.230 nan 0.000 0.433 78 K N -0.275 120.089 120.400 -0.060 0.000 2.044 78 K HA -0.205 4.113 4.320 -0.004 0.000 0.210 78 K C 1.949 178.517 176.600 -0.054 0.000 1.049 78 K CA 2.094 58.345 56.287 -0.059 0.000 0.927 78 K CB -0.047 32.427 32.500 -0.042 0.000 0.713 78 K HN 0.222 nan 8.250 nan 0.000 0.443 79 T N -0.485 114.044 114.554 -0.041 0.000 2.937 79 T HA -0.005 4.342 4.350 -0.004 0.000 0.260 79 T C 1.703 176.380 174.700 -0.038 0.000 1.051 79 T CA 1.030 63.109 62.100 -0.035 0.000 1.141 79 T CB -0.221 68.632 68.868 -0.026 0.000 0.879 79 T HN 0.508 nan 8.240 nan 0.000 0.459 80 G N 1.095 109.871 108.800 -0.040 0.000 2.462 80 G HA2 -0.086 3.872 3.960 -0.004 0.000 0.220 80 G HA3 -0.086 3.872 3.960 -0.004 0.000 0.220 80 G C 1.115 175.984 174.900 -0.052 0.000 1.121 80 G CA 0.499 45.575 45.100 -0.040 0.000 0.758 80 G HN 0.475 nan 8.290 nan 0.000 0.559 81 L N -0.331 120.849 121.223 -0.072 0.000 2.910 81 L HA 0.350 4.688 4.340 -0.004 0.000 0.252 81 L C 2.047 178.870 176.870 -0.079 0.000 1.195 81 L CA -0.362 54.425 54.840 -0.089 0.000 1.003 81 L CB 0.377 42.350 42.059 -0.144 0.000 1.328 81 L HN 0.116 nan 8.230 nan 0.000 0.540 82 M N 0.397 119.961 119.600 -0.060 0.000 2.149 82 M HA -0.203 4.275 4.480 -0.004 0.000 0.261 82 M C 1.939 178.217 176.300 -0.037 0.000 1.064 82 M CA 1.943 57.212 55.300 -0.052 0.000 1.102 82 M CB -0.152 32.422 32.600 -0.044 0.000 1.369 82 M HN 0.190 nan 8.290 nan 0.000 0.408 83 E N -0.687 119.499 120.200 -0.024 0.000 2.072 83 E HA -0.143 4.204 4.350 -0.004 0.000 0.190 83 E C 1.982 178.595 176.600 0.021 0.000 0.982 83 E CA 1.208 57.604 56.400 -0.006 0.000 0.803 83 E CB -0.171 29.528 29.700 -0.001 0.000 0.755 83 E HN 0.495 nan 8.360 nan 0.000 0.453 84 L N 0.341 121.580 121.223 0.027 0.000 2.141 84 L HA -0.139 4.198 4.340 -0.004 0.000 0.209 84 L C 2.640 179.583 176.870 0.122 0.000 1.094 84 L CA 0.721 55.621 54.840 0.101 0.000 0.763 84 L CB -0.313 41.762 42.059 0.027 0.000 0.908 84 L HN 0.137 nan 8.230 nan 0.000 0.437 85 S N -0.158 115.532 115.700 -0.016 0.000 2.383 85 S HA -0.220 4.248 4.470 -0.004 0.000 0.227 85 S C 1.867 176.468 174.600 0.002 0.000 1.026 85 S CA 1.497 59.660 58.200 -0.061 0.000 0.981 85 S CB 0.009 63.143 63.200 -0.111 0.000 0.818 85 S HN 0.391 nan 8.310 nan 0.000 0.472 86 E N 1.076 121.288 120.200 0.019 0.000 2.038 86 E HA -0.174 4.173 4.350 -0.004 0.000 0.195 86 E C 2.177 178.830 176.600 0.088 0.000 1.000 86 E CA 1.759 58.184 56.400 0.042 0.000 0.803 86 E CB -0.545 29.153 29.700 -0.003 0.000 0.750 86 E HN 0.540 nan 8.360 nan 0.000 0.448 87 Q N -1.014 118.828 119.800 0.071 0.000 2.030 87 Q HA -0.170 4.167 4.340 -0.004 0.000 0.204 87 Q C 1.907 177.892 176.000 -0.025 0.000 0.986 87 Q CA 2.228 58.042 55.803 0.019 0.000 0.843 87 Q CB -0.226 28.507 28.738 -0.009 0.000 0.904 87 Q HN 0.509 nan 8.270 nan 0.000 0.420 88 H N -1.647 117.441 119.070 0.029 0.000 2.276 88 H HA 0.187 4.741 4.556 -0.003 0.000 0.307 88 H C 1.563 176.895 175.328 0.005 0.000 1.061 88 H CA 1.371 57.445 56.048 0.043 0.000 1.336 88 H CB -0.265 29.573 29.762 0.127 0.000 1.396 88 H HN 0.334 nan 8.280 nan 0.000 0.503 89 A N -0.731 122.112 122.820 0.039 0.000 2.067 89 A HA -0.071 4.246 4.320 -0.004 0.000 0.217 89 A C 1.599 179.152 177.584 -0.051 0.000 1.156 89 A CA 1.023 52.874 52.037 -0.310 0.000 0.683 89 A CB -0.380 18.021 19.000 -0.997 0.000 0.808 89 A HN 0.410 nan 8.150 nan 0.000 0.455 90 Y N -0.591 119.684 120.300 -0.042 0.000 2.435 90 Y HA 0.159 4.707 4.550 -0.003 0.000 0.251 90 Y C 2.206 178.116 175.900 0.017 0.000 1.077 90 Y CA 1.297 59.399 58.100 0.004 0.000 1.243 90 Y CB -0.373 38.083 38.460 -0.006 0.000 1.107 90 Y HN 0.185 nan 8.280 nan 0.000 0.496 91 K N 0.543 121.050 120.400 0.179 0.000 1.974 91 K HA -0.245 4.073 4.320 -0.004 0.000 0.231 91 K C 1.643 178.252 176.600 0.014 0.000 1.035 91 K CA 2.735 59.066 56.287 0.074 0.000 1.044 91 K CB -0.949 31.581 32.500 0.051 0.000 0.738 91 K HN 0.399 nan 8.250 nan 0.000 0.447 92 L N 0.822 122.040 121.223 -0.009 0.000 2.551 92 L HA -0.033 4.304 4.340 -0.004 0.000 0.230 92 L C 0.737 177.637 176.870 0.050 0.000 1.163 92 L CA 0.288 55.122 54.840 -0.009 0.000 0.826 92 L CB -0.550 41.469 42.059 -0.067 0.000 0.943 92 L HN 0.376 nan 8.230 nan 0.000 0.452 93 R N -0.208 120.327 120.500 0.058 0.000 3.701 93 R HA -0.164 4.174 4.340 -0.004 0.000 0.276 93 R C -0.114 176.290 176.300 0.172 0.000 1.150 93 R CA 0.332 56.503 56.100 0.119 0.000 0.763 93 R CB -2.662 27.672 30.300 0.057 0.000 1.147 93 R HN 0.207 nan 8.270 nan 0.000 0.489 94 V N 1.645 121.614 119.914 0.093 0.000 2.726 94 V HA -0.136 3.981 4.120 -0.004 0.000 0.304 94 V C 1.358 177.432 176.094 -0.032 0.000 1.115 94 V CA 0.522 62.739 62.300 -0.138 0.000 1.264 94 V CB 0.421 32.057 31.823 -0.312 0.000 0.867 94 V HN 0.178 nan 8.190 nan 0.000 0.498 95 D N 8.392 128.739 120.400 -0.087 0.000 2.371 95 D HA 0.090 4.728 4.640 -0.004 0.000 0.256 95 D C -1.203 174.899 176.300 -0.330 0.000 1.193 95 D CA -1.539 52.384 54.000 -0.128 0.000 0.881 95 D CB 1.877 42.651 40.800 -0.043 0.000 1.143 95 D HN 0.324 nan 8.370 nan 0.000 0.473 96 P HA -0.107 nan 4.420 nan 0.000 0.222 96 P C 1.088 178.234 177.300 -0.257 0.000 1.147 96 P CA 0.514 63.428 63.100 -0.310 0.000 0.790 96 P CB 0.280 32.036 31.700 0.093 0.000 0.780 97 S N 0.350 115.938 115.700 -0.186 0.000 2.442 97 S HA -0.133 4.334 4.470 -0.004 0.000 0.236 97 S C 1.636 176.148 174.600 -0.147 0.000 1.007 97 S CA 1.371 59.503 58.200 -0.113 0.000 0.965 97 S CB -1.096 62.053 63.200 -0.084 0.000 0.773 97 S HN 0.396 nan 8.310 nan 0.000 0.504 98 N N 0.361 118.900 118.700 -0.269 0.000 2.409 98 N HA 0.082 4.819 4.740 -0.004 0.000 0.179 98 N C 0.925 176.331 175.510 -0.174 0.000 1.032 98 N CA 0.628 53.532 53.050 -0.242 0.000 0.898 98 N CB -0.141 38.166 38.487 -0.300 0.000 0.971 98 N HN 0.275 nan 8.380 nan 0.000 0.441 99 F N 1.685 121.606 119.950 -0.049 0.000 2.146 99 F HA -0.026 4.496 4.527 -0.008 0.000 0.298 99 F C 1.983 177.752 175.800 -0.052 0.000 1.096 99 F CA 0.800 58.764 58.000 -0.059 0.000 1.275 99 F CB -0.424 38.537 39.000 -0.066 0.000 1.008 99 F HN -0.046 nan 8.300 nan 0.000 0.480 100 K N 0.348 120.820 120.400 0.120 0.000 2.147 100 K HA -0.133 4.184 4.320 -0.004 0.000 0.205 100 K C 2.063 178.668 176.600 0.008 0.000 1.049 100 K CA 1.564 57.885 56.287 0.057 0.000 0.936 100 K CB -0.527 31.987 32.500 0.022 0.000 0.722 100 K HN 0.308 nan 8.250 nan 0.000 0.446 101 I N 1.046 121.567 120.570 -0.083 0.000 2.163 101 I HA -0.254 3.913 4.170 -0.004 0.000 0.240 101 I C 2.386 178.452 176.117 -0.086 0.000 1.081 101 I CA 0.682 61.842 61.300 -0.233 0.000 1.353 101 I CB -0.253 37.477 38.000 -0.449 0.000 1.054 101 I HN 0.053 nan 8.210 nan 0.000 0.407 102 L N 1.070 122.291 121.223 -0.003 0.000 2.131 102 L HA -0.198 4.140 4.340 -0.004 0.000 0.210 102 L C 1.899 178.805 176.870 0.060 0.000 1.092 102 L CA 1.961 56.835 54.840 0.056 0.000 0.759 102 L CB -0.997 41.127 42.059 0.107 0.000 0.903 102 L HN 0.223 nan 8.230 nan 0.000 0.435 103 N N -1.906 116.836 118.700 0.069 0.000 2.142 103 N HA -0.251 4.486 4.740 -0.004 0.000 0.186 103 N C 1.823 177.386 175.510 0.089 0.000 1.023 103 N CA 0.988 54.079 53.050 0.067 0.000 0.852 103 N CB -0.199 38.330 38.487 0.070 0.000 0.998 103 N HN 0.480 nan 8.380 nan 0.000 0.424 104 H N 0.646 119.729 119.070 0.022 0.000 2.319 104 H HA -0.049 4.513 4.556 0.009 0.000 0.299 104 H C 1.832 177.189 175.328 0.048 0.000 1.092 104 H CA 1.569 57.642 56.048 0.042 0.000 1.302 104 H CB -0.491 29.289 29.762 0.030 0.000 1.373 104 H HN 0.221 nan 8.280 nan 0.000 0.497 105 C N -0.178 119.080 119.300 -0.071 0.000 2.432 105 C HA 0.002 4.459 4.460 -0.004 0.000 0.280 105 C C 2.951 177.889 174.990 -0.088 0.000 1.353 105 C CA 0.690 59.657 59.018 -0.086 0.000 1.766 105 C CB -1.042 26.733 27.740 0.057 0.000 1.924 105 C HN 0.574 nan 8.230 nan 0.000 0.509 106 I N 0.670 121.210 120.570 -0.049 0.000 2.252 106 I HA -0.188 3.979 4.170 -0.004 0.000 0.245 106 I C 2.378 178.417 176.117 -0.130 0.000 1.102 106 I CA 1.469 62.744 61.300 -0.041 0.000 1.385 106 I CB -0.335 37.671 38.000 0.010 0.000 1.064 106 I HN 0.303 nan 8.210 nan 0.000 0.414 107 L N -0.251 120.870 121.223 -0.170 0.000 2.083 107 L HA -0.195 4.142 4.340 -0.004 0.000 0.209 107 L C 2.575 179.227 176.870 -0.364 0.000 1.083 107 L CA 0.983 55.632 54.840 -0.318 0.000 0.752 107 L CB -0.672 41.284 42.059 -0.172 0.000 0.899 107 L HN 0.115 nan 8.230 nan 0.000 0.433 108 V N -0.637 119.101 119.914 -0.294 0.000 2.358 108 V HA -0.218 3.900 4.120 -0.004 0.000 0.246 108 V C 2.434 178.431 176.094 -0.163 0.000 1.047 108 V CA 1.346 63.514 62.300 -0.220 0.000 1.035 108 V CB -0.038 31.649 31.823 -0.227 0.000 0.658 108 V HN 0.177 nan 8.190 nan 0.000 0.452 109 V N -0.120 119.710 119.914 -0.139 0.000 2.295 109 V HA -0.255 3.862 4.120 -0.004 0.000 0.246 109 V C 2.192 178.230 176.094 -0.093 0.000 1.049 109 V CA 2.212 64.461 62.300 -0.086 0.000 1.024 109 V CB -0.489 31.311 31.823 -0.038 0.000 0.648 109 V HN 0.427 nan 8.190 nan 0.000 0.447 110 I N -0.025 120.460 120.570 -0.143 0.000 2.163 110 I HA -0.283 3.884 4.170 -0.004 0.000 0.243 110 I C 2.750 178.772 176.117 -0.158 0.000 1.085 110 I CA 1.889 63.123 61.300 -0.110 0.000 1.347 110 I CB -0.476 37.307 38.000 -0.362 0.000 1.044 110 I HN 0.310 nan 8.210 nan 0.000 0.408 111 S N -0.154 115.344 115.700 -0.336 0.000 2.374 111 S HA -0.245 4.223 4.470 -0.004 0.000 0.227 111 S C 2.118 176.706 174.600 -0.020 0.000 1.037 111 S CA 2.353 60.499 58.200 -0.091 0.000 1.024 111 S CB -0.338 62.837 63.200 -0.042 0.000 0.861 111 S HN 0.433 nan 8.310 nan 0.000 0.456 112 T N 1.325 115.839 114.554 -0.066 0.000 2.759 112 T HA -0.005 4.343 4.350 -0.004 0.000 0.269 112 T C 1.701 176.318 174.700 -0.139 0.000 1.042 112 T CA 1.589 63.644 62.100 -0.075 0.000 1.140 112 T CB -0.197 68.624 68.868 -0.077 0.000 0.864 112 T HN 0.421 nan 8.240 nan 0.000 0.455 113 M N -0.956 118.514 119.600 -0.216 0.000 2.466 113 M HA 0.230 4.708 4.480 -0.004 0.000 0.265 113 M C -0.239 175.596 176.300 -0.776 0.000 1.122 113 M CA 0.871 55.837 55.300 -0.557 0.000 1.157 113 M CB 0.599 32.740 32.600 -0.766 0.000 1.352 113 M HN 0.108 nan 8.290 nan 0.000 0.464 114 F N -0.271 119.667 119.950 -0.022 0.000 2.584 114 F HA 0.322 4.845 4.527 -0.006 0.000 0.328 114 F C -1.918 173.928 175.800 0.076 0.000 1.407 114 F CA -1.888 56.122 58.000 0.016 0.000 1.145 114 F CB 0.044 39.050 39.000 0.009 0.000 1.440 114 F HN -0.118 nan 8.300 nan 0.000 0.580 115 P HA -0.188 nan 4.420 nan 0.000 0.217 115 P C 1.645 179.049 177.300 0.173 0.000 1.150 115 P CA 1.404 64.603 63.100 0.165 0.000 0.832 115 P CB 0.500 32.251 31.700 0.085 0.000 0.787 116 K N -0.026 120.462 120.400 0.147 0.000 2.057 116 K HA -0.131 4.186 4.320 -0.004 0.000 0.206 116 K C 1.864 178.542 176.600 0.130 0.000 1.050 116 K CA 1.363 57.720 56.287 0.116 0.000 0.935 116 K CB -0.006 32.552 32.500 0.096 0.000 0.715 116 K HN -0.017 nan 8.250 nan 0.000 0.439 117 E N -0.458 119.850 120.200 0.180 0.000 2.299 117 E HA -0.068 4.280 4.350 -0.004 0.000 0.193 117 E C 0.085 176.814 176.600 0.215 0.000 0.998 117 E CA 0.289 56.783 56.400 0.157 0.000 0.851 117 E CB 0.033 29.808 29.700 0.126 0.000 0.795 117 E HN 0.105 nan 8.360 nan 0.000 0.492 118 F N 2.683 122.688 119.950 0.092 0.000 2.640 118 F HA 0.142 4.664 4.527 -0.008 0.000 0.354 118 F C 0.372 176.224 175.800 0.087 0.000 1.213 118 F CA -0.751 57.298 58.000 0.082 0.000 1.314 118 F CB -0.744 38.303 39.000 0.078 0.000 1.679 118 F HN -0.193 nan 8.300 nan 0.000 0.622 119 T N 1.016 115.515 114.554 -0.091 0.000 2.788 119 T HA 0.293 4.640 4.350 -0.004 0.000 0.280 119 T C -1.627 172.931 174.700 -0.236 0.000 0.984 119 T CA -1.567 60.463 62.100 -0.116 0.000 0.972 119 T CB 1.214 70.056 68.868 -0.044 0.000 1.039 119 T HN 0.151 nan 8.240 nan 0.000 0.530 120 P HA 0.001 nan 4.420 nan 0.000 0.219 120 P C 1.026 178.249 177.300 -0.128 0.000 1.150 120 P CA 0.958 63.974 63.100 -0.141 0.000 0.814 120 P CB 0.079 31.726 31.700 -0.090 0.000 0.787 121 E N 0.539 120.687 120.200 -0.088 0.000 2.047 121 E HA -0.080 4.268 4.350 -0.004 0.000 0.191 121 E C 2.273 178.848 176.600 -0.042 0.000 0.987 121 E CA 1.525 57.892 56.400 -0.055 0.000 0.799 121 E CB -1.326 28.355 29.700 -0.033 0.000 0.752 121 E HN 0.143 nan 8.360 nan 0.000 0.449 122 A N 0.358 123.144 122.820 -0.056 0.000 1.972 122 A HA -0.246 4.072 4.320 -0.004 0.000 0.219 122 A C 2.048 179.640 177.584 0.014 0.000 1.169 122 A CA 1.897 53.928 52.037 -0.010 0.000 0.635 122 A CB -0.801 18.207 19.000 0.015 0.000 0.810 122 A HN 0.491 nan 8.150 nan 0.000 0.446 123 H N -0.769 118.111 119.070 -0.316 0.000 2.403 123 H HA -0.042 4.509 4.556 -0.008 0.000 0.298 123 H C 1.837 177.147 175.328 -0.030 0.000 1.059 123 H CA 1.206 57.080 56.048 -0.291 0.000 1.363 123 H CB 0.199 29.575 29.762 -0.643 0.000 1.410 123 H HN 0.229 nan 8.280 nan 0.000 0.528 124 V N 0.296 120.213 119.914 0.005 0.000 2.343 124 V HA -0.235 3.883 4.120 -0.004 0.000 0.247 124 V C 2.449 178.592 176.094 0.081 0.000 1.051 124 V CA 1.894 64.193 62.300 -0.001 0.000 1.036 124 V CB -0.488 31.313 31.823 -0.038 0.000 0.654 124 V HN 0.393 nan 8.190 nan 0.000 0.451 125 S N -0.209 115.544 115.700 0.088 0.000 2.377 125 S HA -0.038 4.430 4.470 -0.004 0.000 0.223 125 S C 1.850 176.552 174.600 0.170 0.000 1.030 125 S CA 1.049 59.309 58.200 0.100 0.000 0.970 125 S CB -0.311 62.924 63.200 0.057 0.000 0.830 125 S HN 0.414 nan 8.310 nan 0.000 0.473 126 L N 2.112 123.461 121.223 0.210 0.000 2.127 126 L HA -0.125 4.212 4.340 -0.004 0.000 0.211 126 L C 1.803 178.874 176.870 0.334 0.000 1.089 126 L CA 1.722 56.741 54.840 0.299 0.000 0.757 126 L CB -0.508 41.772 42.059 0.368 0.000 0.899 126 L HN 0.194 nan 8.230 nan 0.000 0.434 127 D N -1.101 119.483 120.400 0.307 0.000 2.149 127 D HA -0.157 4.481 4.640 -0.004 0.000 0.201 127 D C 2.111 178.513 176.300 0.170 0.000 0.972 127 D CA 1.116 55.271 54.000 0.258 0.000 0.835 127 D CB 0.134 41.105 40.800 0.284 0.000 0.966 127 D HN 0.255 nan 8.370 nan 0.000 0.476 128 K N -0.717 119.776 120.400 0.155 0.000 2.097 128 K HA -0.098 4.220 4.320 -0.004 0.000 0.205 128 K C 1.979 178.652 176.600 0.123 0.000 1.050 128 K CA 0.785 57.139 56.287 0.112 0.000 0.938 128 K CB -0.269 32.290 32.500 0.099 0.000 0.718 128 K HN 0.190 nan 8.250 nan 0.000 0.442 129 F N 2.060 122.024 119.950 0.024 0.000 2.051 129 F HA -0.151 4.375 4.527 -0.001 0.000 0.296 129 F C 1.779 177.568 175.800 -0.019 0.000 1.122 129 F CA 1.314 59.311 58.000 -0.005 0.000 1.201 129 F CB -0.418 38.579 39.000 -0.006 0.000 0.978 129 F HN -0.142 nan 8.300 nan 0.000 0.472 130 L N -0.046 121.109 121.223 -0.114 0.000 2.081 130 L HA -0.268 4.069 4.340 -0.004 0.000 0.212 130 L C 2.420 179.179 176.870 -0.186 0.000 1.080 130 L CA 1.619 56.321 54.840 -0.231 0.000 0.754 130 L CB -0.994 41.064 42.059 -0.000 0.000 0.893 130 L HN 0.194 nan 8.230 nan 0.000 0.433 131 S N -0.108 115.544 115.700 -0.079 0.000 2.423 131 S HA -0.076 4.391 4.470 -0.004 0.000 0.231 131 S C 2.013 176.543 174.600 -0.117 0.000 1.014 131 S CA 0.964 59.126 58.200 -0.064 0.000 0.965 131 S CB -0.400 62.797 63.200 -0.005 0.000 0.785 131 S HN 0.607 nan 8.310 nan 0.000 0.495 132 G N 1.562 110.264 108.800 -0.162 0.000 2.422 132 G HA2 -0.105 3.852 3.960 -0.004 0.000 0.218 132 G HA3 -0.105 3.852 3.960 -0.004 0.000 0.218 132 G C 1.395 176.137 174.900 -0.263 0.000 1.140 132 G CA 0.735 45.732 45.100 -0.171 0.000 0.775 132 G HN 0.428 nan 8.290 nan 0.000 0.545 133 V N 1.640 121.306 119.914 -0.414 0.000 2.295 133 V HA -0.155 3.962 4.120 -0.004 0.000 0.246 133 V C 3.324 179.178 176.094 -0.399 0.000 1.049 133 V CA 2.069 64.101 62.300 -0.446 0.000 1.024 133 V CB -0.958 30.527 31.823 -0.564 0.000 0.648 133 V HN 0.455 nan 8.190 nan 0.000 0.447 134 A N -0.438 122.184 122.820 -0.330 0.000 1.902 134 A HA -0.194 4.123 4.320 -0.004 0.000 0.217 134 A C 2.184 179.620 177.584 -0.247 0.000 1.181 134 A CA 2.035 53.873 52.037 -0.331 0.000 0.623 134 A CB -0.591 18.366 19.000 -0.071 0.000 0.818 134 A HN 0.443 nan 8.150 nan 0.000 0.443 135 L N -0.638 120.496 121.223 -0.148 0.000 2.141 135 L HA -0.065 4.273 4.340 -0.004 0.000 0.209 135 L C 2.761 179.559 176.870 -0.121 0.000 1.094 135 L CA 1.712 56.503 54.840 -0.082 0.000 0.763 135 L CB -0.383 41.640 42.059 -0.060 0.000 0.908 135 L HN 0.370 nan 8.230 nan 0.000 0.437 136 A N -0.982 121.725 122.820 -0.187 0.000 1.929 136 A HA -0.097 4.220 4.320 -0.004 0.000 0.216 136 A C 2.183 179.632 177.584 -0.224 0.000 1.176 136 A CA 1.310 53.241 52.037 -0.177 0.000 0.628 136 A CB -0.695 18.192 19.000 -0.189 0.000 0.816 136 A HN 0.410 nan 8.150 nan 0.000 0.444 137 L N -0.774 120.226 121.223 -0.372 0.000 2.191 137 L HA -0.164 4.174 4.340 -0.004 0.000 0.212 137 L C 2.710 179.370 176.870 -0.350 0.000 1.103 137 L CA 0.925 55.468 54.840 -0.496 0.000 0.769 137 L CB -0.340 41.085 42.059 -1.057 0.000 0.908 137 L HN 0.440 nan 8.230 nan 0.000 0.438 138 A N -0.939 121.775 122.820 -0.177 0.000 2.238 138 A HA -0.093 4.224 4.320 -0.004 0.000 0.208 138 A C 1.985 179.579 177.584 0.017 0.000 1.177 138 A CA 0.507 52.562 52.037 0.030 0.000 0.804 138 A CB -0.174 19.002 19.000 0.293 0.000 0.823 138 A HN 0.273 nan 8.150 nan 0.000 0.482 139 E N 0.897 121.067 120.200 -0.051 0.000 2.085 139 E HA -0.162 4.185 4.350 -0.004 0.000 0.194 139 E C 1.821 178.429 176.600 0.014 0.000 0.994 139 E CA 1.324 57.717 56.400 -0.012 0.000 0.801 139 E CB -0.083 29.587 29.700 -0.049 0.000 0.743 139 E HN 0.402 nan 8.360 nan 0.000 0.453 140 R N -0.672 119.812 120.500 -0.027 0.000 2.317 140 R HA 0.027 4.365 4.340 -0.004 0.000 0.208 140 R C 1.561 177.970 176.300 0.182 0.000 0.914 140 R CA 0.131 56.269 56.100 0.062 0.000 1.060 140 R CB -0.267 30.061 30.300 0.046 0.000 1.015 140 R HN 0.320 nan 8.270 nan 0.000 0.498 141 Y N 1.479 121.872 120.300 0.155 0.000 2.128 141 Y HA -0.227 4.323 4.550 0.000 0.000 0.284 141 Y C 1.479 177.437 175.900 0.096 0.000 1.154 141 Y CA 1.429 59.592 58.100 0.105 0.000 1.149 141 Y CB 0.032 38.530 38.460 0.063 0.000 0.976 141 Y HN 0.099 nan 8.280 nan 0.000 0.505 142 R N 0.000 120.665 120.500 0.275 0.000 2.786 142 R HA 0.000 4.338 4.340 -0.004 0.000 0.208 142 R CA 0.000 56.204 56.100 0.173 0.000 0.921 142 R CB 0.000 30.371 30.300 0.118 0.000 0.687 142 R HN 0.000 nan 8.270 nan 0.000 0.535