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 2i3q_1_A DATA FIRST_RESID 2 DATA SEQUENCE NTKYNKEFLL YLAGFVDGDG SIIAQIAPNQ SYKFKHQLSL TFVVTQKTQR DATA SEQUENCE RWFLDKLVDE IGVGYVRDRG SVSDYILSEI KPLHNFLTQL QPFLKLKQKQ DATA SEQUENCE ANLVLKIIEQ LPSAKESPDK FLEVCTWVDQ IAALNDSKTR KTTSETVRAV DATA SEQUENCE LD 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 2 N HA 0.000 nan 4.740 nan 0.000 0.220 2 N C 0.000 175.461 175.510 -0.081 0.000 1.280 2 N CA 0.000 53.043 53.050 -0.012 0.000 0.885 2 N CB 0.000 38.487 38.487 0.001 0.000 1.341 3 T N 1.701 116.164 114.554 -0.152 0.000 2.901 3 T HA 0.237 4.587 4.350 0.000 0.000 0.301 3 T C 0.264 174.646 174.700 -0.530 0.000 1.012 3 T CA 0.088 61.988 62.100 -0.332 0.000 1.135 3 T CB 0.442 69.064 68.868 -0.410 0.000 0.936 3 T HN 0.120 nan 8.240 nan 0.000 0.539 4 K N 2.877 123.045 120.400 -0.387 0.000 2.227 4 K HA 0.413 4.733 4.320 0.000 0.000 0.280 4 K C -0.997 175.415 176.600 -0.312 0.000 1.041 4 K CA -0.405 55.719 56.287 -0.271 0.000 0.905 4 K CB 0.544 32.979 32.500 -0.108 0.000 1.068 4 K HN 0.445 nan 8.250 nan 0.000 0.470 5 Y N 0.933 121.300 120.300 0.112 0.000 2.387 5 Y HA 0.196 4.746 4.550 -0.000 0.000 0.330 5 Y C 0.521 176.510 175.900 0.149 0.000 1.133 5 Y CA -1.443 56.744 58.100 0.145 0.000 1.152 5 Y CB 0.989 39.626 38.460 0.296 0.000 1.215 5 Y HN 0.586 nan 8.280 nan 0.000 0.466 6 N N 1.857 120.744 118.700 0.312 0.000 2.483 6 N HA -0.008 4.732 4.740 0.000 0.000 0.264 6 N C 0.981 176.625 175.510 0.222 0.000 1.197 6 N CA 0.055 53.230 53.050 0.209 0.000 0.927 6 N CB 0.790 39.367 38.487 0.150 0.000 1.065 6 N HN 0.705 nan 8.380 nan 0.000 0.461 7 K N 2.623 123.092 120.400 0.116 0.000 2.113 7 K HA -0.209 4.111 4.320 0.000 0.000 0.208 7 K C 0.973 177.496 176.600 -0.128 0.000 1.047 7 K CA 1.557 57.830 56.287 -0.023 0.000 0.928 7 K CB 0.075 32.553 32.500 -0.037 0.000 0.716 7 K HN 0.700 nan 8.250 nan 0.000 0.446 8 E N -0.459 119.731 120.200 -0.016 0.000 2.077 8 E HA -0.201 4.149 4.350 0.000 0.000 0.193 8 E C 1.814 178.445 176.600 0.051 0.000 0.989 8 E CA 1.277 57.672 56.400 -0.008 0.000 0.800 8 E CB -0.199 29.519 29.700 0.030 0.000 0.746 8 E HN 0.350 nan 8.360 nan 0.000 0.452 9 F N 1.348 121.288 119.950 -0.017 0.000 2.186 9 F HA -0.123 4.404 4.527 -0.000 0.000 0.299 9 F C 1.813 177.642 175.800 0.049 0.000 1.090 9 F CA 1.136 59.143 58.000 0.012 0.000 1.307 9 F CB -0.051 38.956 39.000 0.012 0.000 1.019 9 F HN -0.099 nan 8.300 nan 0.000 0.489 10 L N -0.405 120.761 121.223 -0.095 0.000 2.156 10 L HA -0.160 4.180 4.340 0.000 0.000 0.208 10 L C 2.394 179.116 176.870 -0.247 0.000 1.095 10 L CA 0.745 55.474 54.840 -0.186 0.000 0.770 10 L CB -0.613 41.474 42.059 0.046 0.000 0.914 10 L HN 0.216 nan 8.230 nan 0.000 0.439 11 L N -1.527 119.480 121.223 -0.361 0.000 2.027 11 L HA -0.254 4.086 4.340 0.000 0.000 0.206 11 L C 2.595 179.400 176.870 -0.108 0.000 1.074 11 L CA 1.439 56.076 54.840 -0.339 0.000 0.745 11 L CB -0.611 41.242 42.059 -0.344 0.000 0.898 11 L HN 0.182 nan 8.230 nan 0.000 0.433 12 Y N 0.184 120.388 120.300 -0.161 0.000 2.114 12 Y HA -0.285 4.265 4.550 0.000 0.000 0.284 12 Y C 2.357 178.225 175.900 -0.052 0.000 1.143 12 Y CA 1.592 59.648 58.100 -0.073 0.000 1.135 12 Y CB -0.224 38.206 38.460 -0.050 0.000 0.980 12 Y HN 0.037 nan 8.280 nan 0.000 0.499 13 L N 0.934 122.152 121.223 -0.008 0.000 2.079 13 L HA -0.103 4.237 4.340 0.000 0.000 0.210 13 L C 2.404 179.280 176.870 0.010 0.000 1.081 13 L CA 2.096 56.905 54.840 -0.051 0.000 0.752 13 L CB -1.410 40.416 42.059 -0.387 0.000 0.896 13 L HN 0.322 nan 8.230 nan 0.000 0.433 14 A N -0.719 122.084 122.820 -0.029 0.000 1.933 14 A HA -0.065 4.255 4.320 0.000 0.000 0.218 14 A C 2.328 179.910 177.584 -0.004 0.000 1.175 14 A CA 1.530 53.582 52.037 0.025 0.000 0.628 14 A CB -1.433 17.616 19.000 0.083 0.000 0.814 14 A HN 0.523 nan 8.150 nan 0.000 0.444 15 G N -1.712 107.042 108.800 -0.075 0.000 2.394 15 G HA2 -0.145 3.815 3.960 0.000 0.000 0.215 15 G HA3 -0.145 3.815 3.960 0.000 0.000 0.215 15 G C 1.443 176.251 174.900 -0.153 0.000 1.165 15 G CA 0.962 45.986 45.100 -0.126 0.000 0.784 15 G HN 0.441 nan 8.290 nan 0.000 0.535 16 F N 0.967 120.729 119.950 -0.314 0.000 2.171 16 F HA -0.046 4.481 4.527 -0.000 0.000 0.300 16 F C 2.705 178.433 175.800 -0.119 0.000 1.090 16 F CA 1.035 58.879 58.000 -0.260 0.000 1.293 16 F CB -0.012 38.850 39.000 -0.231 0.000 1.013 16 F HN -0.001 nan 8.300 nan 0.000 0.486 17 V N 0.015 120.010 119.914 0.135 0.000 2.307 17 V HA -0.293 3.827 4.120 0.000 0.000 0.245 17 V C 1.973 178.061 176.094 -0.010 0.000 1.045 17 V CA 2.203 64.583 62.300 0.132 0.000 1.024 17 V CB -0.592 31.402 31.823 0.286 0.000 0.651 17 V HN 0.234 nan 8.190 nan 0.000 0.449 18 D N 0.164 120.543 120.400 -0.035 0.000 2.218 18 D HA -0.097 4.543 4.640 0.000 0.000 0.204 18 D C 1.970 178.190 176.300 -0.132 0.000 0.976 18 D CA 1.463 55.423 54.000 -0.066 0.000 0.853 18 D CB -0.237 40.527 40.800 -0.060 0.000 0.939 18 D HN 0.500 nan 8.370 nan 0.000 0.481 19 G N 0.136 108.801 108.800 -0.225 0.000 2.572 19 G HA2 -0.125 3.835 3.960 0.000 0.000 0.214 19 G HA3 -0.125 3.835 3.960 0.000 0.000 0.214 19 G C 1.058 175.768 174.900 -0.317 0.000 1.246 19 G CA 0.268 45.187 45.100 -0.303 0.000 0.835 19 G HN 0.077 nan 8.290 nan 0.000 0.551 20 D N 0.482 120.607 120.400 -0.458 0.000 2.398 20 D HA 0.211 4.852 4.640 0.000 0.000 0.210 20 D C 1.302 177.483 176.300 -0.198 0.000 1.094 20 D CA 0.067 53.855 54.000 -0.354 0.000 0.839 20 D CB 0.685 41.182 40.800 -0.504 0.000 0.963 20 D HN 0.265 nan 8.370 nan 0.000 0.506 21 G N -0.273 108.438 108.800 -0.148 0.000 2.557 21 G HA2 0.439 4.399 3.960 0.000 0.000 0.292 21 G HA3 0.439 4.399 3.960 0.000 0.000 0.292 21 G C -0.554 174.274 174.900 -0.121 0.000 1.237 21 G CA -0.239 44.792 45.100 -0.114 0.000 0.978 21 G HN 0.030 nan 8.290 nan 0.000 0.498 22 S N -1.071 114.524 115.700 -0.176 0.000 2.603 22 S HA 0.464 4.934 4.470 0.000 0.000 0.274 22 S C -0.975 173.590 174.600 -0.059 0.000 1.168 22 S CA -0.610 57.528 58.200 -0.103 0.000 0.963 22 S CB 0.793 63.931 63.200 -0.103 0.000 1.078 22 S HN 0.435 nan 8.310 nan 0.000 0.477 23 I N 5.845 126.436 120.570 0.035 0.000 2.371 23 I HA 0.449 4.619 4.170 0.000 0.000 0.282 23 I C -0.755 175.398 176.117 0.060 0.000 1.031 23 I CA -0.381 60.984 61.300 0.109 0.000 1.180 23 I CB 0.900 38.983 38.000 0.139 0.000 1.336 23 I HN 0.500 nan 8.210 nan 0.000 0.467 24 I N 5.425 126.029 120.570 0.057 0.000 2.404 24 I HA 0.655 4.825 4.170 0.000 0.000 0.293 24 I C 0.101 176.249 176.117 0.051 0.000 0.992 24 I CA -0.619 60.703 61.300 0.038 0.000 1.149 24 I CB 1.965 39.974 38.000 0.016 0.000 1.315 24 I HN 0.508 nan 8.210 nan 0.000 0.446 25 A N 6.208 129.053 122.820 0.043 0.000 2.330 25 A HA 0.738 5.058 4.320 0.000 0.000 0.313 25 A C -0.743 176.859 177.584 0.030 0.000 1.124 25 A CA -0.490 51.575 52.037 0.046 0.000 0.774 25 A CB 1.172 20.203 19.000 0.052 0.000 1.198 25 A HN 0.768 nan 8.150 nan 0.000 0.465 26 Q N 1.080 120.898 119.800 0.030 0.000 2.413 26 Q HA 0.609 4.949 4.340 0.000 0.000 0.276 26 Q C -1.334 174.676 176.000 0.017 0.000 1.099 26 Q CA -0.596 55.219 55.803 0.021 0.000 0.814 26 Q CB 2.850 31.603 28.738 0.024 0.000 1.379 26 Q HN 0.716 nan 8.270 nan 0.000 0.436 27 I N 1.692 122.272 120.570 0.017 0.000 2.428 27 I HA 0.423 4.593 4.170 0.000 0.000 0.279 27 I C -0.627 175.542 176.117 0.088 0.000 1.040 27 I CA -0.548 60.773 61.300 0.037 0.000 1.171 27 I CB 1.304 39.295 38.000 -0.016 0.000 1.312 27 I HN 0.532 nan 8.210 nan 0.000 0.470 28 A N 9.170 132.031 122.820 0.068 0.000 2.252 28 A HA 0.600 4.920 4.320 0.000 0.000 0.309 28 A C -2.408 175.180 177.584 0.006 0.000 1.285 28 A CA -1.584 50.474 52.037 0.034 0.000 0.900 28 A CB -0.004 18.984 19.000 -0.020 0.000 1.157 28 A HN 0.361 nan 8.150 nan 0.000 0.536 29 P HA 0.029 nan 4.420 nan 0.000 0.262 29 P C -0.955 176.233 177.300 -0.186 0.000 1.199 29 P CA 0.137 63.112 63.100 -0.208 0.000 0.763 29 P CB 0.514 32.146 31.700 -0.114 0.000 0.790 30 N N 3.481 122.035 118.700 -0.244 0.000 2.599 30 N HA 0.027 4.767 4.740 0.000 0.000 0.283 30 N C 0.876 176.380 175.510 -0.010 0.000 1.160 30 N CA -0.281 52.713 53.050 -0.094 0.000 0.869 30 N CB 1.185 39.607 38.487 -0.109 0.000 1.448 30 N HN 0.137 nan 8.380 nan 0.000 0.535 31 Q N 0.453 120.248 119.800 -0.008 0.000 2.515 31 Q HA -0.056 4.284 4.340 0.000 0.000 0.215 31 Q C 1.201 177.230 176.000 0.049 0.000 0.983 31 Q CA 0.901 56.706 55.803 0.003 0.000 0.905 31 Q CB -0.050 28.681 28.738 -0.011 0.000 0.961 31 Q HN 0.699 nan 8.270 nan 0.000 0.503 32 S N -1.488 114.289 115.700 0.129 0.000 2.575 32 S HA 0.065 4.536 4.470 0.000 0.000 0.215 32 S C 0.166 174.782 174.600 0.027 0.000 0.966 32 S CA -0.404 57.834 58.200 0.063 0.000 0.911 32 S CB -0.003 63.213 63.200 0.027 0.000 0.780 32 S HN 0.086 nan 8.310 nan 0.000 0.514 33 Y N 1.930 122.185 120.300 -0.075 0.000 2.387 33 Y HA 0.498 5.048 4.550 -0.000 0.000 0.330 33 Y C 1.438 177.231 175.900 -0.179 0.000 1.133 33 Y CA -1.778 56.262 58.100 -0.100 0.000 1.152 33 Y CB 1.145 39.575 38.460 -0.049 0.000 1.215 33 Y HN -0.079 nan 8.280 nan 0.000 0.466 34 K N 1.222 121.527 120.400 -0.159 0.000 2.032 34 K HA -0.210 4.110 4.320 0.000 0.000 0.218 34 K C 0.526 176.856 176.600 -0.451 0.000 1.054 34 K CA 2.152 58.183 56.287 -0.427 0.000 0.941 34 K CB -0.236 31.804 32.500 -0.766 0.000 0.720 34 K HN 0.596 nan 8.250 nan 0.000 0.449 35 F N 0.851 120.691 119.950 -0.184 0.000 2.664 35 F HA 0.200 4.728 4.527 0.000 0.000 0.301 35 F C 0.208 175.990 175.800 -0.030 0.000 1.126 35 F CA -0.064 57.795 58.000 -0.235 0.000 1.373 35 F CB 0.195 38.775 39.000 -0.702 0.000 1.042 35 F HN 0.025 nan 8.300 nan 0.000 0.535 36 K N -0.324 120.122 120.400 0.076 0.000 3.209 36 K HA -0.258 4.062 4.320 0.000 0.000 0.289 36 K C -1.286 175.097 176.600 -0.363 0.000 1.191 36 K CA 0.743 56.990 56.287 -0.066 0.000 0.851 36 K CB -2.259 30.184 32.500 -0.094 0.000 1.242 36 K HN 0.548 nan 8.250 nan 0.000 0.480 37 H N -1.429 117.637 119.070 -0.007 0.000 3.086 37 H HA 0.309 4.866 4.556 0.000 0.000 0.353 37 H C -0.757 174.459 175.328 -0.186 0.000 1.134 37 H CA -0.831 55.199 56.048 -0.030 0.000 1.248 37 H CB 1.454 31.337 29.762 0.202 0.000 1.878 37 H HN 0.165 nan 8.280 nan 0.000 0.527 38 Q N 3.088 122.674 119.800 -0.357 0.000 2.241 38 Q HA 0.439 4.779 4.340 0.000 0.000 0.254 38 Q C -1.152 174.841 176.000 -0.011 0.000 0.917 38 Q CA -0.848 54.649 55.803 -0.510 0.000 0.919 38 Q CB 1.080 29.320 28.738 -0.830 0.000 1.237 38 Q HN 0.635 nan 8.270 nan 0.000 0.434 39 L N 3.275 124.580 121.223 0.137 0.000 2.268 39 L HA 0.301 4.641 4.340 0.000 0.000 0.289 39 L C -0.194 176.738 176.870 0.104 0.000 1.064 39 L CA -0.292 54.617 54.840 0.115 0.000 0.824 39 L CB 1.405 43.544 42.059 0.132 0.000 1.202 39 L HN 0.589 nan 8.230 nan 0.000 0.433 40 S N 4.817 120.560 115.700 0.071 0.000 2.451 40 S HA 0.694 5.164 4.470 0.000 0.000 0.301 40 S C -0.641 174.006 174.600 0.079 0.000 1.116 40 S CA -0.722 57.526 58.200 0.079 0.000 1.093 40 S CB 0.739 63.975 63.200 0.060 0.000 1.017 40 S HN 0.314 nan 8.310 nan 0.000 0.482 41 L N 4.205 125.486 121.223 0.096 0.000 2.365 41 L HA 0.660 5.000 4.340 0.000 0.000 0.273 41 L C -0.194 176.740 176.870 0.106 0.000 1.000 41 L CA -0.375 54.526 54.840 0.102 0.000 0.819 41 L CB 1.307 43.438 42.059 0.120 0.000 1.284 41 L HN 0.731 nan 8.230 nan 0.000 0.418 42 T N 2.193 116.811 114.554 0.105 0.000 3.032 42 T HA 0.416 4.766 4.350 0.000 0.000 0.312 42 T C -1.013 173.776 174.700 0.149 0.000 1.078 42 T CA -0.385 61.775 62.100 0.100 0.000 1.028 42 T CB 1.882 70.770 68.868 0.033 0.000 1.091 42 T HN 0.269 nan 8.240 nan 0.000 0.457 43 F N 4.122 124.096 119.950 0.040 0.000 2.404 43 F HA 0.730 5.257 4.527 0.000 0.000 0.354 43 F C -1.048 174.778 175.800 0.043 0.000 1.122 43 F CA -0.688 57.369 58.000 0.095 0.000 1.080 43 F CB 0.623 39.742 39.000 0.197 0.000 1.131 43 F HN 0.347 nan 8.300 nan 0.000 0.471 44 V N 6.170 125.688 119.914 -0.659 0.000 2.823 44 V HA 0.639 4.759 4.120 0.000 0.000 0.312 44 V C -1.031 174.746 176.094 -0.527 0.000 1.072 44 V CA -0.944 61.053 62.300 -0.505 0.000 0.937 44 V CB 2.037 33.712 31.823 -0.246 0.000 1.013 44 V HN 0.545 nan 8.190 nan 0.000 0.430 45 V N 2.292 122.068 119.914 -0.230 0.000 2.524 45 V HA 0.467 4.588 4.120 0.000 0.000 0.297 45 V C -0.122 175.987 176.094 0.025 0.000 1.035 45 V CA -0.272 62.003 62.300 -0.041 0.000 0.867 45 V CB 2.144 34.052 31.823 0.142 0.000 1.004 45 V HN 0.981 nan 8.190 nan 0.000 0.426 46 T N 4.447 118.998 114.554 -0.004 0.000 2.902 46 T HA 0.757 5.107 4.350 0.000 0.000 0.283 46 T C -0.657 174.049 174.700 0.009 0.000 1.009 46 T CA -0.472 61.623 62.100 -0.008 0.000 1.051 46 T CB 1.747 70.588 68.868 -0.045 0.000 0.999 46 T HN 0.644 nan 8.240 nan 0.000 0.474 47 Q N 1.089 120.893 119.800 0.006 0.000 2.527 47 Q HA 0.335 4.675 4.340 0.000 0.000 0.280 47 Q C -1.167 174.828 176.000 -0.007 0.000 0.977 47 Q CA -0.735 55.063 55.803 -0.008 0.000 0.837 47 Q CB 1.577 30.307 28.738 -0.013 0.000 1.454 47 Q HN 0.576 nan 8.270 nan 0.000 0.387 48 K N 0.440 120.832 120.400 -0.013 0.000 2.527 48 K HA 0.021 4.341 4.320 0.000 0.000 0.278 48 K C 0.160 176.772 176.600 0.020 0.000 0.981 48 K CA 0.984 57.274 56.287 0.005 0.000 1.009 48 K CB 0.464 32.970 32.500 0.009 0.000 0.895 48 K HN 0.747 nan 8.250 nan 0.000 0.493 49 T N 2.926 117.500 114.554 0.034 0.000 2.915 49 T HA -0.189 4.161 4.350 0.000 0.000 0.269 49 T C 1.513 176.260 174.700 0.078 0.000 1.071 49 T CA 1.605 63.736 62.100 0.052 0.000 1.132 49 T CB -0.120 68.778 68.868 0.051 0.000 0.878 49 T HN 0.763 nan 8.240 nan 0.000 0.479 50 Q N 0.754 120.603 119.800 0.082 0.000 2.500 50 Q HA 0.012 4.353 4.340 0.000 0.000 0.213 50 Q C 1.759 177.873 176.000 0.191 0.000 0.974 50 Q CA 1.135 57.012 55.803 0.124 0.000 0.918 50 Q CB -0.109 28.693 28.738 0.106 0.000 0.980 50 Q HN 0.240 nan 8.270 nan 0.000 0.505 51 R N 0.305 120.869 120.500 0.107 0.000 2.577 51 R HA 0.182 4.522 4.340 0.000 0.000 0.344 51 R C 1.362 177.561 176.300 -0.169 0.000 1.037 51 R CA -0.022 56.071 56.100 -0.013 0.000 1.102 51 R CB 0.349 30.590 30.300 -0.099 0.000 1.313 51 R HN 0.399 nan 8.270 nan 0.000 0.561 52 R N 0.667 121.184 120.500 0.029 0.000 2.200 52 R HA -0.161 4.180 4.340 0.000 0.000 0.234 52 R C 1.287 177.626 176.300 0.065 0.000 1.127 52 R CA 1.529 57.656 56.100 0.045 0.000 0.989 52 R CB -0.576 29.785 30.300 0.101 0.000 0.869 52 R HN 0.422 nan 8.270 nan 0.000 0.459 53 W N 0.220 121.583 121.300 0.104 0.000 2.342 53 W HA -0.216 4.444 4.660 0.000 0.000 0.297 53 W C 1.384 177.941 176.519 0.063 0.000 1.213 53 W CA 0.349 57.735 57.345 0.069 0.000 1.251 53 W CB -1.200 28.292 29.460 0.054 0.000 1.136 53 W HN 0.025 nan 8.180 nan 0.000 0.526 54 F N 2.122 121.561 119.950 -0.851 0.000 2.102 54 F HA -0.156 4.371 4.527 -0.000 0.000 0.298 54 F C 2.509 178.092 175.800 -0.362 0.000 1.105 54 F CA 2.295 59.802 58.000 -0.823 0.000 1.239 54 F CB -0.670 37.680 39.000 -1.084 0.000 0.991 54 F HN -0.257 nan 8.300 nan 0.000 0.474 55 L N -0.407 120.825 121.223 0.015 0.000 2.093 55 L HA -0.194 4.146 4.340 0.000 0.000 0.208 55 L C 2.077 178.962 176.870 0.024 0.000 1.085 55 L CA 1.256 56.132 54.840 0.061 0.000 0.755 55 L CB -0.919 41.219 42.059 0.132 0.000 0.904 55 L HN 0.075 nan 8.230 nan 0.000 0.435 56 D N 0.359 120.789 120.400 0.050 0.000 2.178 56 D HA -0.192 4.448 4.640 0.000 0.000 0.201 56 D C 2.084 178.387 176.300 0.006 0.000 0.980 56 D CA 1.087 55.132 54.000 0.075 0.000 0.842 56 D CB 0.002 40.872 40.800 0.117 0.000 0.948 56 D HN 0.280 nan 8.370 nan 0.000 0.472 57 K N 0.751 121.112 120.400 -0.064 0.000 2.026 57 K HA -0.084 4.236 4.320 0.000 0.000 0.208 57 K C 2.296 178.765 176.600 -0.218 0.000 1.048 57 K CA 0.633 56.835 56.287 -0.141 0.000 0.929 57 K CB -0.118 32.237 32.500 -0.242 0.000 0.713 57 K HN 0.076 nan 8.250 nan 0.000 0.439 58 L N 0.622 121.657 121.223 -0.314 0.000 2.079 58 L HA -0.196 4.144 4.340 0.000 0.000 0.210 58 L C 2.371 179.040 176.870 -0.334 0.000 1.081 58 L CA 0.814 55.425 54.840 -0.382 0.000 0.752 58 L CB -0.407 41.275 42.059 -0.629 0.000 0.896 58 L HN 0.068 nan 8.230 nan 0.000 0.433 59 V N 0.218 120.045 119.914 -0.146 0.000 2.282 59 V HA -0.366 3.754 4.120 0.000 0.000 0.249 59 V C 2.252 178.351 176.094 0.007 0.000 1.057 59 V CA 2.338 64.681 62.300 0.072 0.000 1.032 59 V CB -0.480 31.445 31.823 0.169 0.000 0.645 59 V HN 0.515 nan 8.190 nan 0.000 0.447 60 D N -0.240 120.140 120.400 -0.033 0.000 2.097 60 D HA -0.185 4.455 4.640 0.000 0.000 0.195 60 D C 2.162 178.406 176.300 -0.093 0.000 0.989 60 D CA 1.706 55.679 54.000 -0.045 0.000 0.827 60 D CB -0.073 40.697 40.800 -0.050 0.000 0.966 60 D HN 0.593 nan 8.370 nan 0.000 0.456 61 E N -0.484 119.608 120.200 -0.179 0.000 2.112 61 E HA -0.065 4.285 4.350 0.000 0.000 0.190 61 E C 2.004 178.455 176.600 -0.249 0.000 0.979 61 E CA 0.350 56.555 56.400 -0.326 0.000 0.814 61 E CB 0.198 29.554 29.700 -0.573 0.000 0.762 61 E HN 0.372 nan 8.360 nan 0.000 0.460 62 I N -0.114 120.350 120.570 -0.176 0.000 2.617 62 I HA -0.000 4.170 4.170 0.000 0.000 0.256 62 I C 1.836 178.032 176.117 0.132 0.000 1.167 62 I CA 1.226 62.447 61.300 -0.131 0.000 1.469 62 I CB -1.004 36.809 38.000 -0.311 0.000 1.098 62 I HN 0.286 nan 8.210 nan 0.000 0.436 63 G N 1.165 110.004 108.800 0.065 0.000 2.179 63 G HA2 -0.218 3.742 3.960 0.000 0.000 0.260 63 G HA3 -0.218 3.742 3.960 0.000 0.000 0.260 63 G C 0.294 175.257 174.900 0.105 0.000 0.977 63 G CA 0.493 45.645 45.100 0.086 0.000 0.641 63 G HN 0.372 nan 8.290 nan 0.000 0.533 64 V N -1.354 118.637 119.914 0.129 0.000 3.216 64 V HA 0.886 5.007 4.120 0.000 0.000 0.302 64 V C 0.584 176.803 176.094 0.209 0.000 1.286 64 V CA 1.278 63.667 62.300 0.147 0.000 1.048 64 V CB 1.756 33.659 31.823 0.133 0.000 1.081 64 V HN 2.404 nan 8.190 nan 0.000 0.442 65 G N 2.206 111.110 108.800 0.173 0.000 2.610 65 G HA2 0.220 4.180 3.960 0.000 0.000 0.304 65 G HA3 0.220 4.180 3.960 0.000 0.000 0.304 65 G C -1.287 173.720 174.900 0.178 0.000 1.309 65 G CA 0.543 45.684 45.100 0.067 0.000 0.906 65 G HN 2.466 nan 8.290 nan 0.000 0.521 66 Y N -4.197 116.034 120.300 -0.115 0.000 2.713 66 Y HA 0.710 5.260 4.550 0.000 0.000 0.335 66 Y C -0.727 175.151 175.900 -0.036 0.000 1.222 66 Y CA -1.292 56.803 58.100 -0.009 0.000 1.061 66 Y CB 0.784 39.236 38.460 -0.012 0.000 1.314 66 Y HN 0.990 nan 8.280 nan 0.000 0.453 67 V N 2.678 122.723 119.914 0.219 0.000 2.459 67 V HA 0.710 4.830 4.120 0.000 0.000 0.295 67 V C -0.650 175.577 176.094 0.221 0.000 1.029 67 V CA -0.723 61.657 62.300 0.134 0.000 0.874 67 V CB 1.500 33.417 31.823 0.157 0.000 0.985 67 V HN 0.847 nan 8.190 nan 0.000 0.438 68 R N 2.224 122.808 120.500 0.139 0.000 2.637 68 R HA 0.661 5.001 4.340 0.000 0.000 0.291 68 R C -1.206 175.147 176.300 0.088 0.000 0.963 68 R CA -0.652 55.542 56.100 0.156 0.000 0.901 68 R CB 1.364 31.778 30.300 0.189 0.000 1.160 68 R HN 0.512 nan 8.270 nan 0.000 0.457 69 D N 3.051 123.499 120.400 0.079 0.000 2.233 69 D HA 0.190 4.830 4.640 0.000 0.000 0.240 69 D C 0.019 176.347 176.300 0.046 0.000 1.074 69 D CA -0.422 53.613 54.000 0.058 0.000 0.838 69 D CB 1.733 42.567 40.800 0.057 0.000 1.124 69 D HN 0.738 nan 8.370 nan 0.000 0.475 70 R N 1.335 121.856 120.500 0.036 0.000 2.586 70 R HA 0.478 4.819 4.340 0.000 0.000 0.336 70 R C 1.013 177.327 176.300 0.023 0.000 1.060 70 R CA -0.605 55.512 56.100 0.028 0.000 1.079 70 R CB 0.701 31.013 30.300 0.021 0.000 1.317 70 R HN 0.547 nan 8.270 nan 0.000 0.568 71 G N 1.135 109.951 108.800 0.027 0.000 2.680 71 G HA2 -0.351 3.609 3.960 0.000 0.000 0.222 71 G HA3 -0.351 3.609 3.960 0.000 0.000 0.222 71 G C 0.807 175.722 174.900 0.025 0.000 1.460 71 G CA 0.009 45.123 45.100 0.024 0.000 1.275 71 G HN 0.256 nan 8.290 nan 0.000 0.506 72 S N -0.137 115.574 115.700 0.020 0.000 2.489 72 S HA 0.498 4.968 4.470 0.000 0.000 0.228 72 S C 0.804 175.415 174.600 0.019 0.000 0.995 72 S CA 1.391 59.603 58.200 0.019 0.000 0.934 72 S CB 0.301 63.509 63.200 0.014 0.000 0.771 72 S HN 1.331 nan 8.310 nan 0.000 0.522 73 V N 0.872 120.796 119.914 0.016 0.000 2.914 73 V HA 0.664 4.784 4.120 0.000 0.000 0.314 73 V C -0.363 175.743 176.094 0.020 0.000 1.084 73 V CA -0.686 61.622 62.300 0.013 0.000 0.963 73 V CB 2.163 33.986 31.823 0.001 0.000 1.025 73 V HN 0.314 nan 8.190 nan 0.000 0.432 74 S N 1.283 116.996 115.700 0.022 0.000 2.634 74 S HA 0.730 5.200 4.470 0.000 0.000 0.296 74 S C -1.552 173.062 174.600 0.023 0.000 1.104 74 S CA -0.754 57.465 58.200 0.032 0.000 0.920 74 S CB 1.940 65.169 63.200 0.050 0.000 1.111 74 S HN 0.868 nan 8.310 nan 0.000 0.493 75 D N 0.524 120.934 120.400 0.017 0.000 2.879 75 D HA 0.337 4.977 4.640 0.000 0.000 0.236 75 D C -1.583 174.700 176.300 -0.029 0.000 1.171 75 D CA -0.426 53.566 54.000 -0.013 0.000 0.868 75 D CB 1.147 41.909 40.800 -0.065 0.000 1.598 75 D HN 0.456 nan 8.370 nan 0.000 0.497 76 Y N 2.432 122.672 120.300 -0.101 0.000 2.327 76 Y HA 0.573 5.123 4.550 -0.000 0.000 0.336 76 Y C -1.415 174.352 175.900 -0.222 0.000 1.035 76 Y CA -0.435 57.589 58.100 -0.126 0.000 1.165 76 Y CB 0.333 38.765 38.460 -0.047 0.000 1.181 76 Y HN 0.275 nan 8.280 nan 0.000 0.494 77 I N 7.125 126.957 120.570 -1.229 0.000 2.545 77 I HA 0.371 4.541 4.170 0.000 0.000 0.292 77 I C -1.497 173.987 176.117 -1.056 0.000 1.040 77 I CA -0.725 59.955 61.300 -1.034 0.000 1.068 77 I CB 1.899 39.340 38.000 -0.932 0.000 1.251 77 I HN 0.596 nan 8.210 nan 0.000 0.424 78 L N 5.212 126.142 121.223 -0.487 0.000 2.404 78 L HA 0.613 4.953 4.340 0.000 0.000 0.272 78 L C -0.032 176.849 176.870 0.018 0.000 0.980 78 L CA 0.647 55.392 54.840 -0.158 0.000 0.836 78 L CB 1.765 43.872 42.059 0.080 0.000 1.238 78 L HN 0.624 nan 8.230 nan 0.000 0.408 79 S N 1.629 117.358 115.700 0.050 0.000 2.641 79 S HA 0.212 4.682 4.470 0.000 0.000 0.239 79 S C -0.061 174.613 174.600 0.123 0.000 1.081 79 S CA -0.186 58.073 58.200 0.099 0.000 0.904 79 S CB -0.010 63.255 63.200 0.108 0.000 0.803 79 S HN 0.713 nan 8.310 nan 0.000 0.510 80 E N 2.514 122.788 120.200 0.123 0.000 3.025 80 E HA -0.071 4.279 4.350 0.000 0.000 0.248 80 E C 0.645 177.327 176.600 0.136 0.000 0.938 80 E CA -0.198 56.276 56.400 0.123 0.000 0.958 80 E CB 0.138 29.908 29.700 0.116 0.000 0.898 80 E HN 0.183 nan 8.360 nan 0.000 0.537 81 I N 3.492 124.142 120.570 0.134 0.000 2.087 81 I HA -0.332 3.838 4.170 0.000 0.000 0.240 81 I C 2.312 178.527 176.117 0.165 0.000 1.054 81 I CA 1.729 63.118 61.300 0.148 0.000 1.311 81 I CB -1.072 37.008 38.000 0.133 0.000 1.024 81 I HN 0.485 nan 8.210 nan 0.000 0.402 82 K N 1.769 122.249 120.400 0.132 0.000 1.991 82 K HA -0.138 4.182 4.320 0.000 0.000 0.212 82 K C -0.577 176.125 176.600 0.170 0.000 1.049 82 K CA 1.764 58.127 56.287 0.126 0.000 0.932 82 K CB -1.575 30.974 32.500 0.083 0.000 0.717 82 K HN 0.144 nan 8.250 nan 0.000 0.441 83 P HA -0.105 nan 4.420 nan 0.000 0.220 83 P C 1.093 178.538 177.300 0.242 0.000 1.148 83 P CA 0.777 63.990 63.100 0.189 0.000 0.803 83 P CB 0.044 31.837 31.700 0.155 0.000 0.782 84 L N -1.234 120.123 121.223 0.224 0.000 2.109 84 L HA -0.127 4.213 4.340 0.000 0.000 0.207 84 L C 2.362 179.371 176.870 0.231 0.000 1.086 84 L CA 1.895 56.879 54.840 0.241 0.000 0.760 84 L CB -1.370 40.812 42.059 0.205 0.000 0.910 84 L HN 0.057 nan 8.230 nan 0.000 0.437 85 H N -0.563 118.590 119.070 0.139 0.000 2.326 85 H HA -0.162 4.394 4.556 -0.000 0.000 0.301 85 H C 1.999 177.388 175.328 0.102 0.000 1.081 85 H CA 1.882 57.989 56.048 0.098 0.000 1.334 85 H CB 0.004 29.814 29.762 0.080 0.000 1.385 85 H HN 0.468 nan 8.280 nan 0.000 0.504 86 N N -0.012 118.888 118.700 0.333 0.000 2.166 86 N HA -0.173 4.567 4.740 0.000 0.000 0.186 86 N C 1.916 177.594 175.510 0.280 0.000 1.019 86 N CA 1.287 54.503 53.050 0.277 0.000 0.856 86 N CB -0.543 38.082 38.487 0.229 0.000 0.993 86 N HN 0.237 nan 8.380 nan 0.000 0.426 87 F N 0.830 120.876 119.950 0.160 0.000 2.098 87 F HA 0.099 4.627 4.527 0.001 0.000 0.294 87 F C 1.824 177.614 175.800 -0.017 0.000 1.107 87 F CA 1.147 59.225 58.000 0.130 0.000 1.234 87 F CB -0.548 38.450 39.000 -0.003 0.000 1.002 87 F HN 0.038 nan 8.300 nan 0.000 0.472 88 L N -0.344 120.712 121.223 -0.278 0.000 2.191 88 L HA -0.211 4.129 4.340 0.000 0.000 0.212 88 L C 2.272 178.946 176.870 -0.327 0.000 1.103 88 L CA 1.585 56.175 54.840 -0.416 0.000 0.769 88 L CB -1.072 40.861 42.059 -0.210 0.000 0.908 88 L HN 0.203 nan 8.230 nan 0.000 0.438 89 T N -0.848 113.565 114.554 -0.235 0.000 2.746 89 T HA -0.221 4.129 4.350 0.000 0.000 0.267 89 T C 1.888 176.500 174.700 -0.147 0.000 1.039 89 T CA 1.335 63.325 62.100 -0.183 0.000 1.142 89 T CB -0.093 68.726 68.868 -0.082 0.000 0.866 89 T HN 0.419 nan 8.240 nan 0.000 0.444 90 Q N -0.082 119.661 119.800 -0.095 0.000 2.187 90 Q HA 0.088 4.428 4.340 0.000 0.000 0.199 90 Q C 2.259 178.216 176.000 -0.073 0.000 0.957 90 Q CA 0.733 56.526 55.803 -0.016 0.000 0.857 90 Q CB -0.179 28.663 28.738 0.173 0.000 0.929 90 Q HN 0.316 nan 8.270 nan 0.000 0.453 91 L N 0.886 121.936 121.223 -0.288 0.000 2.095 91 L HA -0.163 4.177 4.340 0.000 0.000 0.204 91 L C 2.452 179.201 176.870 -0.201 0.000 1.080 91 L CA 1.567 56.243 54.840 -0.273 0.000 0.759 91 L CB -0.574 41.061 42.059 -0.706 0.000 0.914 91 L HN 0.174 nan 8.230 nan 0.000 0.439 92 Q N 0.786 120.423 119.800 -0.272 0.000 2.103 92 Q HA -0.227 4.113 4.340 0.000 0.000 0.213 92 Q C -0.721 175.112 176.000 -0.279 0.000 1.008 92 Q CA 3.061 58.722 55.803 -0.236 0.000 0.879 92 Q CB -1.868 26.735 28.738 -0.226 0.000 0.946 92 Q HN 0.407 nan 8.270 nan 0.000 0.413 93 P HA -0.108 nan 4.420 nan 0.000 0.231 93 P C 0.472 177.386 177.300 -0.643 0.000 1.158 93 P CA 1.010 63.760 63.100 -0.584 0.000 0.763 93 P CB -0.358 30.899 31.700 -0.739 0.000 0.805 94 F N -1.199 118.709 119.950 -0.071 0.000 2.704 94 F HA 0.256 4.784 4.527 0.001 0.000 0.304 94 F C 1.426 177.189 175.800 -0.062 0.000 1.094 94 F CA -0.553 57.411 58.000 -0.059 0.000 1.275 94 F CB -0.485 38.480 39.000 -0.059 0.000 1.073 94 F HN -0.261 nan 8.300 nan 0.000 0.586 95 L N 0.784 122.023 121.223 0.027 0.000 2.417 95 L HA 0.211 4.551 4.340 0.000 0.000 0.268 95 L C 1.149 178.013 176.870 -0.010 0.000 1.158 95 L CA 0.111 54.955 54.840 0.007 0.000 0.819 95 L CB 1.070 43.115 42.059 -0.023 0.000 1.112 95 L HN 0.060 nan 8.230 nan 0.000 0.458 96 K N 1.759 122.153 120.400 -0.010 0.000 2.462 96 K HA 0.245 4.565 4.320 0.000 0.000 0.201 96 K C 1.355 177.939 176.600 -0.026 0.000 1.268 96 K CA 0.182 56.458 56.287 -0.018 0.000 0.933 96 K CB 0.567 33.059 32.500 -0.013 0.000 1.162 96 K HN 0.487 nan 8.250 nan 0.000 0.527 97 L N 0.429 121.636 121.223 -0.027 0.000 2.470 97 L HA 0.136 4.476 4.340 0.000 0.000 0.219 97 L C 0.789 177.643 176.870 -0.026 0.000 1.071 97 L CA 0.657 55.479 54.840 -0.030 0.000 0.850 97 L CB 0.301 42.338 42.059 -0.038 0.000 1.040 97 L HN -0.049 nan 8.230 nan 0.000 0.475 98 K N -0.481 119.907 120.400 -0.019 0.000 2.676 98 K HA 0.118 4.439 4.320 0.000 0.000 0.205 98 K C 1.109 177.697 176.600 -0.020 0.000 1.084 98 K CA -0.119 56.162 56.287 -0.011 0.000 1.057 98 K CB 0.825 33.332 32.500 0.012 0.000 0.791 98 K HN 0.055 nan 8.250 nan 0.000 0.484 99 Q N 1.844 121.621 119.800 -0.038 0.000 2.079 99 Q HA -0.111 4.229 4.340 0.000 0.000 0.200 99 Q C 1.349 177.308 176.000 -0.069 0.000 0.974 99 Q CA 1.551 57.317 55.803 -0.062 0.000 0.840 99 Q CB 0.275 28.970 28.738 -0.072 0.000 0.898 99 Q HN 0.213 nan 8.270 nan 0.000 0.430 100 K N 0.160 120.524 120.400 -0.060 0.000 2.009 100 K HA -0.203 4.117 4.320 0.000 0.000 0.210 100 K C 2.259 178.820 176.600 -0.064 0.000 1.049 100 K CA 1.741 57.988 56.287 -0.068 0.000 0.929 100 K CB -0.121 32.345 32.500 -0.057 0.000 0.714 100 K HN 0.374 nan 8.250 nan 0.000 0.440 101 Q N 0.536 120.313 119.800 -0.039 0.000 2.170 101 Q HA -0.128 4.212 4.340 0.000 0.000 0.203 101 Q C 2.067 178.053 176.000 -0.024 0.000 0.976 101 Q CA 1.618 57.407 55.803 -0.023 0.000 0.858 101 Q CB -0.481 28.258 28.738 0.001 0.000 0.907 101 Q HN 0.276 nan 8.270 nan 0.000 0.433 102 A N 2.010 124.812 122.820 -0.030 0.000 1.877 102 A HA -0.221 4.100 4.320 0.000 0.000 0.216 102 A C 1.903 179.434 177.584 -0.088 0.000 1.186 102 A CA 1.718 53.728 52.037 -0.045 0.000 0.620 102 A CB -0.913 18.046 19.000 -0.068 0.000 0.822 102 A HN 0.587 nan 8.150 nan 0.000 0.443 103 N N -0.424 118.211 118.700 -0.107 0.000 2.309 103 N HA 0.008 4.748 4.740 0.000 0.000 0.182 103 N C 1.575 176.996 175.510 -0.149 0.000 1.018 103 N CA 0.856 53.825 53.050 -0.135 0.000 0.876 103 N CB -0.195 38.210 38.487 -0.137 0.000 0.972 103 N HN 0.441 nan 8.380 nan 0.000 0.434 104 L N 0.064 121.207 121.223 -0.133 0.000 2.072 104 L HA -0.096 4.245 4.340 0.000 0.000 0.205 104 L C 2.099 178.916 176.870 -0.088 0.000 1.079 104 L CA 0.679 55.422 54.840 -0.162 0.000 0.752 104 L CB -0.367 41.629 42.059 -0.105 0.000 0.906 104 L HN 0.068 nan 8.230 nan 0.000 0.436 105 V N -0.179 119.715 119.914 -0.034 0.000 2.261 105 V HA -0.297 3.823 4.120 0.000 0.000 0.246 105 V C 2.457 178.557 176.094 0.009 0.000 1.047 105 V CA 1.443 63.755 62.300 0.019 0.000 1.015 105 V CB -0.371 31.476 31.823 0.039 0.000 0.642 105 V HN 0.243 nan 8.190 nan 0.000 0.446 106 L N 0.145 121.331 121.223 -0.063 0.000 2.043 106 L HA -0.226 4.114 4.340 0.000 0.000 0.212 106 L C 2.424 179.299 176.870 0.009 0.000 1.075 106 L CA 2.131 56.906 54.840 -0.107 0.000 0.752 106 L CB -0.978 40.939 42.059 -0.236 0.000 0.891 106 L HN 0.357 nan 8.230 nan 0.000 0.432 107 K N -0.459 119.910 120.400 -0.051 0.000 2.057 107 K HA -0.154 4.166 4.320 0.000 0.000 0.207 107 K C 2.126 178.770 176.600 0.074 0.000 1.049 107 K CA 1.363 57.617 56.287 -0.055 0.000 0.931 107 K CB -0.126 32.202 32.500 -0.286 0.000 0.714 107 K HN 0.268 nan 8.250 nan 0.000 0.440 108 I N 0.751 121.391 120.570 0.116 0.000 2.142 108 I HA -0.289 3.881 4.170 0.000 0.000 0.240 108 I C 2.048 178.283 176.117 0.197 0.000 1.078 108 I CA 0.981 62.427 61.300 0.244 0.000 1.343 108 I CB -0.289 37.845 38.000 0.224 0.000 1.046 108 I HN 0.127 nan 8.210 nan 0.000 0.405 109 I N 0.890 121.569 120.570 0.181 0.000 2.315 109 I HA -0.297 3.873 4.170 0.000 0.000 0.251 109 I C 2.328 178.550 176.117 0.176 0.000 1.125 109 I CA 1.659 63.077 61.300 0.195 0.000 1.392 109 I CB -0.584 37.578 38.000 0.269 0.000 1.065 109 I HN 0.227 nan 8.210 nan 0.000 0.424 110 E N -0.405 119.905 120.200 0.182 0.000 2.358 110 E HA -0.124 4.226 4.350 0.000 0.000 0.195 110 E C 1.496 178.175 176.600 0.131 0.000 1.010 110 E CA 0.467 56.947 56.400 0.135 0.000 0.856 110 E CB 0.053 29.836 29.700 0.138 0.000 0.795 110 E HN 0.482 nan 8.360 nan 0.000 0.504 111 Q N -0.128 119.773 119.800 0.169 0.000 2.219 111 Q HA 0.158 4.498 4.340 0.000 0.000 0.209 111 Q C 1.844 177.939 176.000 0.158 0.000 0.854 111 Q CA -0.089 55.818 55.803 0.174 0.000 0.960 111 Q CB 0.767 29.655 28.738 0.251 0.000 1.116 111 Q HN 0.353 nan 8.270 nan 0.000 0.500 112 L N 1.769 123.086 121.223 0.156 0.000 1.989 112 L HA -0.166 4.174 4.340 0.000 0.000 0.211 112 L C -0.380 176.588 176.870 0.163 0.000 1.071 112 L CA 1.732 56.672 54.840 0.166 0.000 0.749 112 L CB -1.639 40.515 42.059 0.158 0.000 0.890 112 L HN 0.153 nan 8.230 nan 0.000 0.431 113 P HA -0.163 nan 4.420 nan 0.000 0.218 113 P C 1.717 179.090 177.300 0.122 0.000 1.148 113 P CA 1.547 64.715 63.100 0.112 0.000 0.822 113 P CB 0.117 31.866 31.700 0.082 0.000 0.784 114 S N -0.386 115.387 115.700 0.122 0.000 2.387 114 S HA -0.008 4.462 4.470 0.000 0.000 0.226 114 S C 2.121 176.810 174.600 0.148 0.000 1.026 114 S CA 1.009 59.279 58.200 0.116 0.000 0.972 114 S CB -0.878 62.383 63.200 0.102 0.000 0.814 114 S HN 0.124 nan 8.310 nan 0.000 0.477 115 A N 1.306 124.233 122.820 0.179 0.000 1.933 115 A HA -0.088 4.232 4.320 0.000 0.000 0.218 115 A C 2.067 179.896 177.584 0.409 0.000 1.175 115 A CA 1.792 53.983 52.037 0.257 0.000 0.628 115 A CB -0.584 18.573 19.000 0.262 0.000 0.814 115 A HN 0.602 nan 8.150 nan 0.000 0.444 116 K N -0.220 120.382 120.400 0.337 0.000 2.288 116 K HA -0.094 4.226 4.320 0.000 0.000 0.201 116 K C 1.534 178.296 176.600 0.270 0.000 1.048 116 K CA 1.265 57.737 56.287 0.309 0.000 0.956 116 K CB -0.073 32.530 32.500 0.172 0.000 0.746 116 K HN 0.629 nan 8.250 nan 0.000 0.461 117 E N -0.306 120.032 120.200 0.229 0.000 2.250 117 E HA -0.017 4.333 4.350 0.000 0.000 0.192 117 E C 0.087 176.821 176.600 0.222 0.000 0.986 117 E CA 0.157 56.663 56.400 0.177 0.000 0.849 117 E CB 0.605 30.374 29.700 0.115 0.000 0.797 117 E HN 0.017 nan 8.360 nan 0.000 0.482 118 S N -0.324 115.519 115.700 0.239 0.000 2.547 118 S HA 0.262 4.732 4.470 0.000 0.000 0.281 118 S C -2.394 172.168 174.600 -0.063 0.000 1.118 118 S CA -1.735 56.550 58.200 0.141 0.000 0.947 118 S CB 1.601 64.838 63.200 0.061 0.000 1.053 118 S HN -0.288 nan 8.310 nan 0.000 0.482 119 P HA -0.032 nan 4.420 nan 0.000 0.217 119 P C 0.519 177.634 177.300 -0.309 0.000 1.150 119 P CA 0.987 63.722 63.100 -0.609 0.000 0.832 119 P CB 0.138 31.652 31.700 -0.310 0.000 0.787 120 D N -0.924 119.379 120.400 -0.162 0.000 2.277 120 D HA -0.056 4.584 4.640 0.000 0.000 0.208 120 D C 1.667 177.884 176.300 -0.139 0.000 0.962 120 D CA 0.888 54.811 54.000 -0.129 0.000 0.865 120 D CB -0.003 40.747 40.800 -0.083 0.000 0.939 120 D HN 0.289 nan 8.370 nan 0.000 0.510 121 K N 0.022 120.363 120.400 -0.099 0.000 2.076 121 K HA -0.042 4.278 4.320 0.000 0.000 0.204 121 K C 1.999 178.520 176.600 -0.131 0.000 1.051 121 K CA 0.271 56.504 56.287 -0.091 0.000 0.949 121 K CB -0.146 32.356 32.500 0.002 0.000 0.726 121 K HN 0.028 nan 8.250 nan 0.000 0.443 122 F N 2.168 121.971 119.950 -0.245 0.000 2.134 122 F HA -0.204 4.323 4.527 0.000 0.000 0.299 122 F C 1.971 177.595 175.800 -0.293 0.000 1.097 122 F CA 1.036 58.888 58.000 -0.246 0.000 1.264 122 F CB -0.098 38.668 39.000 -0.391 0.000 1.001 122 F HN -0.080 nan 8.300 nan 0.000 0.479 123 L N 0.783 121.870 121.223 -0.227 0.000 2.046 123 L HA -0.219 4.121 4.340 0.000 0.000 0.208 123 L C 2.336 178.963 176.870 -0.406 0.000 1.077 123 L CA 2.227 56.897 54.840 -0.283 0.000 0.747 123 L CB -1.243 40.702 42.059 -0.191 0.000 0.896 123 L HN 0.368 nan 8.230 nan 0.000 0.432 124 E N -0.745 119.194 120.200 -0.434 0.000 2.058 124 E HA -0.193 4.157 4.350 0.000 0.000 0.194 124 E C 2.115 178.070 176.600 -1.075 0.000 0.997 124 E CA 1.782 57.790 56.400 -0.652 0.000 0.801 124 E CB 0.145 29.506 29.700 -0.564 0.000 0.746 124 E HN 0.342 nan 8.360 nan 0.000 0.450 125 V N 0.662 120.027 119.914 -0.914 0.000 2.407 125 V HA -0.315 3.805 4.120 0.000 0.000 0.248 125 V C 2.571 178.294 176.094 -0.619 0.000 1.055 125 V CA 1.590 63.328 62.300 -0.938 0.000 1.049 125 V CB -0.591 30.959 31.823 -0.455 0.000 0.662 125 V HN 0.525 nan 8.190 nan 0.000 0.455 126 C N -0.110 118.828 119.300 -0.605 0.000 2.410 126 C HA -0.170 4.290 4.460 0.000 0.000 0.281 126 C C 2.956 177.784 174.990 -0.269 0.000 1.318 126 C CA 1.729 60.486 59.018 -0.436 0.000 1.776 126 C CB -1.349 26.109 27.740 -0.470 0.000 1.942 126 C HN 0.620 nan 8.230 nan 0.000 0.508 127 T N -0.650 113.698 114.554 -0.342 0.000 2.867 127 T HA -0.165 4.185 4.350 0.000 0.000 0.268 127 T C 1.523 176.278 174.700 0.093 0.000 1.057 127 T CA 1.209 63.200 62.100 -0.182 0.000 1.136 127 T CB -0.216 68.477 68.868 -0.291 0.000 0.874 127 T HN 0.748 nan 8.240 nan 0.000 0.466 128 W N 0.727 121.974 121.300 -0.089 0.000 2.388 128 W HA -0.090 4.570 4.660 -0.000 0.000 0.294 128 W C 2.293 178.775 176.519 -0.061 0.000 1.212 128 W CA -0.241 57.065 57.345 -0.065 0.000 1.271 128 W CB -0.413 29.011 29.460 -0.060 0.000 1.126 128 W HN 0.025 nan 8.180 nan 0.000 0.535 129 V N 0.735 120.742 119.914 0.156 0.000 2.343 129 V HA -0.306 3.814 4.120 0.000 0.000 0.247 129 V C 1.864 177.983 176.094 0.040 0.000 1.051 129 V CA 2.010 64.347 62.300 0.062 0.000 1.036 129 V CB -0.944 30.871 31.823 -0.013 0.000 0.654 129 V HN 0.125 nan 8.190 nan 0.000 0.451 130 D N -0.094 120.320 120.400 0.024 0.000 2.104 130 D HA -0.222 4.418 4.640 0.000 0.000 0.194 130 D C 2.305 178.623 176.300 0.031 0.000 0.994 130 D CA 1.471 55.479 54.000 0.014 0.000 0.830 130 D CB -0.266 40.534 40.800 0.000 0.000 0.959 130 D HN 0.544 nan 8.370 nan 0.000 0.452 131 Q N 0.077 119.913 119.800 0.060 0.000 2.135 131 Q HA -0.096 4.244 4.340 0.000 0.000 0.204 131 Q C 2.523 178.539 176.000 0.027 0.000 0.981 131 Q CA 0.727 56.559 55.803 0.048 0.000 0.856 131 Q CB 0.003 28.784 28.738 0.072 0.000 0.902 131 Q HN 0.385 nan 8.270 nan 0.000 0.425 132 I N 0.398 120.989 120.570 0.034 0.000 2.202 132 I HA -0.254 3.916 4.170 0.000 0.000 0.242 132 I C 2.442 178.567 176.117 0.012 0.000 1.091 132 I CA 0.857 62.169 61.300 0.020 0.000 1.368 132 I CB -0.466 37.553 38.000 0.031 0.000 1.058 132 I HN 0.159 nan 8.210 nan 0.000 0.410 133 A N 0.985 123.813 122.820 0.014 0.000 1.883 133 A HA -0.208 4.112 4.320 0.000 0.000 0.217 133 A C 2.565 180.149 177.584 0.001 0.000 1.186 133 A CA 2.023 54.063 52.037 0.006 0.000 0.624 133 A CB -0.908 18.094 19.000 0.004 0.000 0.822 133 A HN 0.437 nan 8.150 nan 0.000 0.444 134 A N -0.415 122.406 122.820 0.003 0.000 1.940 134 A HA -0.081 4.240 4.320 0.000 0.000 0.219 134 A C 2.165 179.746 177.584 -0.006 0.000 1.176 134 A CA 1.578 53.614 52.037 -0.001 0.000 0.631 134 A CB -0.606 18.395 19.000 0.002 0.000 0.814 134 A HN 0.491 nan 8.150 nan 0.000 0.446 135 L N -0.356 120.864 121.223 -0.005 0.000 2.141 135 L HA -0.104 4.236 4.340 0.000 0.000 0.209 135 L C 0.833 177.695 176.870 -0.013 0.000 1.094 135 L CA 0.275 55.108 54.840 -0.011 0.000 0.763 135 L CB -0.559 41.492 42.059 -0.013 0.000 0.908 135 L HN 0.374 nan 8.230 nan 0.000 0.437 136 N N 0.011 118.704 118.700 -0.011 0.000 2.327 136 N HA 0.022 4.762 4.740 0.000 0.000 0.257 136 N C -0.229 175.271 175.510 -0.017 0.000 1.281 136 N CA -0.110 52.931 53.050 -0.015 0.000 0.942 136 N CB 0.271 38.751 38.487 -0.012 0.000 1.199 136 N HN -0.059 nan 8.380 nan 0.000 0.532 137 D N -0.124 120.263 120.400 -0.021 0.000 3.057 137 D HA 0.007 4.647 4.640 0.000 0.000 0.246 137 D C -0.174 176.115 176.300 -0.019 0.000 1.238 137 D CA 0.122 54.109 54.000 -0.022 0.000 0.949 137 D CB -0.471 40.312 40.800 -0.028 0.000 1.086 137 D HN 0.173 nan 8.370 nan 0.000 0.487 138 S N 0.509 116.201 115.700 -0.014 0.000 2.525 138 S HA 0.037 4.507 4.470 0.000 0.000 0.285 138 S C 1.159 175.752 174.600 -0.011 0.000 1.283 138 S CA 0.215 58.408 58.200 -0.011 0.000 1.072 138 S CB 0.542 63.737 63.200 -0.008 0.000 0.867 138 S HN 0.215 nan 8.310 nan 0.000 0.492 139 K N 1.903 122.297 120.400 -0.011 0.000 2.502 139 K HA 0.094 4.414 4.320 0.000 0.000 0.211 139 K C 0.635 177.231 176.600 -0.007 0.000 1.259 139 K CA 0.357 56.638 56.287 -0.010 0.000 0.983 139 K CB 0.830 33.323 32.500 -0.012 0.000 1.054 139 K HN 0.709 nan 8.250 nan 0.000 0.572 140 T N -1.445 113.105 114.554 -0.006 0.000 3.516 140 T HA 0.277 4.628 4.350 0.000 0.000 0.300 140 T C -0.200 174.500 174.700 0.000 0.000 0.995 140 T CA -0.597 61.502 62.100 -0.003 0.000 0.982 140 T CB 0.113 68.980 68.868 -0.002 0.000 1.199 140 T HN -0.096 nan 8.240 nan 0.000 0.481 141 R N 1.242 121.741 120.500 -0.001 0.000 2.389 141 R HA 0.413 4.753 4.340 0.000 0.000 0.295 141 R C 0.753 177.055 176.300 0.004 0.000 1.075 141 R CA -0.062 56.039 56.100 0.002 0.000 1.005 141 R CB 0.588 30.887 30.300 -0.001 0.000 0.987 141 R HN 0.289 nan 8.270 nan 0.000 0.452 142 K N 0.987 121.392 120.400 0.008 0.000 2.354 142 K HA 0.116 4.436 4.320 0.000 0.000 0.210 142 K C -0.090 176.519 176.600 0.015 0.000 1.184 142 K CA 0.367 56.661 56.287 0.012 0.000 0.880 142 K CB 0.560 33.070 32.500 0.017 0.000 1.328 142 K HN 0.460 nan 8.250 nan 0.000 0.466 143 T N 3.075 117.643 114.554 0.023 0.000 2.727 143 T HA 0.128 4.478 4.350 0.000 0.000 0.295 143 T C 0.158 174.854 174.700 -0.006 0.000 0.915 143 T CA -0.222 61.894 62.100 0.027 0.000 1.066 143 T CB 0.895 69.806 68.868 0.070 0.000 0.891 143 T HN 0.310 nan 8.240 nan 0.000 0.516 144 T N -0.712 113.826 114.554 -0.026 0.000 2.870 144 T HA 0.416 4.766 4.350 0.000 0.000 0.277 144 T C 1.764 176.410 174.700 -0.090 0.000 1.000 144 T CA -0.275 61.796 62.100 -0.049 0.000 0.982 144 T CB 1.099 69.945 68.868 -0.036 0.000 1.249 144 T HN 0.335 nan 8.240 nan 0.000 0.589 145 S N -0.645 114.991 115.700 -0.106 0.000 2.423 145 S HA -0.070 4.400 4.470 0.000 0.000 0.231 145 S C 1.684 176.214 174.600 -0.115 0.000 1.014 145 S CA 0.919 59.031 58.200 -0.147 0.000 0.965 145 S CB -0.677 62.427 63.200 -0.160 0.000 0.785 145 S HN 0.718 nan 8.310 nan 0.000 0.495 146 E N 1.492 121.645 120.200 -0.078 0.000 2.208 146 E HA 0.008 4.358 4.350 0.000 0.000 0.193 146 E C 1.917 178.489 176.600 -0.046 0.000 0.988 146 E CA 1.303 57.670 56.400 -0.056 0.000 0.828 146 E CB -0.672 29.006 29.700 -0.038 0.000 0.763 146 E HN 0.646 nan 8.360 nan 0.000 0.478 147 T N -0.762 113.762 114.554 -0.050 0.000 2.896 147 T HA -0.048 4.302 4.350 0.000 0.000 0.263 147 T C 1.849 176.518 174.700 -0.052 0.000 1.050 147 T CA 1.030 63.115 62.100 -0.024 0.000 1.140 147 T CB -0.105 68.762 68.868 -0.001 0.000 0.877 147 T HN -0.008 nan 8.240 nan 0.000 0.457 148 V N 1.667 121.486 119.914 -0.159 0.000 2.515 148 V HA -0.096 4.024 4.120 0.000 0.000 0.250 148 V C 2.584 178.626 176.094 -0.086 0.000 1.058 148 V CA 1.458 63.609 62.300 -0.248 0.000 1.064 148 V CB -0.620 31.022 31.823 -0.301 0.000 0.675 148 V HN 0.364 nan 8.190 nan 0.000 0.461 149 R N 0.899 121.356 120.500 -0.072 0.000 2.066 149 R HA -0.140 4.200 4.340 0.000 0.000 0.232 149 R C 2.285 178.576 176.300 -0.015 0.000 1.131 149 R CA 1.683 57.754 56.100 -0.048 0.000 0.955 149 R CB -0.533 29.734 30.300 -0.055 0.000 0.851 149 R HN 0.427 nan 8.270 nan 0.000 0.432 150 A N 0.631 123.448 122.820 -0.005 0.000 2.084 150 A HA -0.130 4.190 4.320 0.000 0.000 0.221 150 A C 2.145 179.750 177.584 0.035 0.000 1.161 150 A CA 1.461 53.506 52.037 0.013 0.000 0.653 150 A CB -0.633 18.377 19.000 0.017 0.000 0.802 150 A HN 0.302 nan 8.150 nan 0.000 0.457 151 V N 0.737 120.684 119.914 0.056 0.000 3.241 151 V HA -0.021 4.099 4.120 0.000 0.000 0.269 151 V C 1.131 177.267 176.094 0.070 0.000 1.151 151 V CA 0.949 63.306 62.300 0.095 0.000 1.158 151 V CB -1.007 30.923 31.823 0.178 0.000 0.764 151 V HN 0.596 nan 8.190 nan 0.000 0.508 152 L N 0.622 121.869 121.223 0.040 0.000 2.439 152 L HA 0.578 4.918 4.340 0.000 0.000 0.269 152 L C -0.508 176.380 176.870 0.030 0.000 1.179 152 L CA -0.143 54.715 54.840 0.031 0.000 0.828 152 L CB 0.710 42.774 42.059 0.008 0.000 1.106 152 L HN 0.412 nan 8.230 nan 0.000 0.467 153 D N 0.000 120.419 120.400 0.031 0.000 6.856 153 D HA 0.000 4.640 4.640 0.000 0.000 0.175 153 D CA 0.000 54.016 54.000 0.026 0.000 0.868 153 D CB 0.000 40.815 40.800 0.026 0.000 0.688 153 D HN 0.000 nan 8.370 nan 0.000 0.683