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 1rag_1_D DATA FIRST_RESID 1 DATA SEQUENCE MTHDNKLQVE AIKRGTVIDH IPAQIGFKLL SLFKLTETDQ RITIGLNLPS DATA SEQUENCE GEMGRKDLIK IENTFLSEDQ VDQLALYAPQ ATVNRIDNYE VVGKSRPSLP DATA SEQUENCE ERIDNVLVCP NSNCISHAEP VSSSFAVRKR ANDIALKCKY CEKEFSHNVV DATA SEQUENCE LAN 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 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.284 176.300 -0.027 0.000 1.140 1 M CA 0.000 55.290 55.300 -0.017 0.000 0.988 1 M CB 0.000 32.590 32.600 -0.016 0.000 1.302 2 T N 0.197 114.710 114.554 -0.068 0.000 2.776 2 T HA 0.479 4.829 4.350 -0.000 0.000 0.292 2 T C -0.089 174.405 174.700 -0.344 0.000 0.921 2 T CA 0.117 62.124 62.100 -0.155 0.000 1.038 2 T CB -0.257 68.507 68.868 -0.174 0.000 0.910 2 T HN 0.547 nan 8.240 nan 0.000 0.536 3 H N 1.478 120.550 119.070 0.004 0.000 3.385 3 H HA 0.145 4.701 4.556 -0.000 0.000 0.205 3 H C 0.215 175.545 175.328 0.003 0.000 1.317 3 H CA -0.482 55.568 56.048 0.003 0.000 1.289 3 H CB -0.062 29.701 29.762 0.003 0.000 2.427 3 H HN 0.742 nan 8.280 nan 0.000 0.522 4 D N 0.789 121.189 120.400 0.001 0.000 4.515 4 D HA -0.440 4.200 4.640 -0.000 0.000 0.300 4 D C 1.705 178.018 176.300 0.022 0.000 0.559 4 D CA 2.955 56.960 54.000 0.008 0.000 1.531 4 D CB -0.597 40.218 40.800 0.026 0.000 0.894 4 D HN 0.670 nan 8.370 nan 0.000 0.374 5 N N 0.434 119.157 118.700 0.039 0.000 2.411 5 N HA -0.434 4.306 4.740 -0.000 0.000 0.149 5 N C 1.266 176.789 175.510 0.023 0.000 0.205 5 N CA 3.079 56.148 53.050 0.032 0.000 1.692 5 N CB -1.356 37.154 38.487 0.037 0.000 1.169 5 N HN 0.648 nan 8.380 nan 0.000 0.436 6 K N 0.865 121.278 120.400 0.021 0.000 2.099 6 K HA 0.242 4.562 4.320 -0.000 0.000 0.203 6 K C 1.004 177.613 176.600 0.014 0.000 1.047 6 K CA 0.521 56.819 56.287 0.019 0.000 0.963 6 K CB -0.048 32.466 32.500 0.023 0.000 0.759 6 K HN 0.135 nan 8.250 nan 0.000 0.451 7 L N 1.010 122.238 121.223 0.008 0.000 4.400 7 L HA -0.346 3.994 4.340 -0.000 0.000 0.520 7 L C 1.117 177.991 176.870 0.006 0.000 0.966 7 L CA 2.318 57.160 54.840 0.003 0.000 0.917 7 L CB -2.899 39.159 42.059 -0.001 0.000 1.862 7 L HN 0.806 nan 8.230 nan 0.000 1.013 8 Q N -3.594 116.214 119.800 0.012 0.000 7.031 8 Q HA -0.056 4.284 4.340 -0.000 0.000 0.332 8 Q C 0.522 176.536 176.000 0.023 0.000 0.899 8 Q CA 1.167 56.979 55.803 0.016 0.000 0.723 8 Q CB -2.044 nan 28.738 nan 0.000 0.346 8 Q HN 1.278 nan 8.270 nan 0.000 0.989 9 V N 1.102 121.029 119.914 0.022 0.000 2.599 9 V HA 0.538 4.658 4.120 -0.000 0.000 0.300 9 V C 0.265 176.380 176.094 0.033 0.000 1.034 9 V CA 0.370 62.684 62.300 0.024 0.000 1.115 9 V CB 0.526 32.361 31.823 0.020 0.000 0.934 9 V HN 0.749 nan 8.190 nan 0.000 0.485 10 E N 2.402 122.621 120.200 0.032 0.000 1.079 10 E HA -0.083 4.267 4.350 -0.000 0.000 0.238 10 E C 0.395 177.021 176.600 0.043 0.000 0.891 10 E CA 1.402 57.821 56.400 0.032 0.000 0.759 10 E CB -1.378 28.332 29.700 0.016 0.000 0.929 10 E HN 1.323 nan 8.360 nan 0.000 0.277 11 A N 2.772 125.639 122.820 0.078 0.000 2.301 11 A HA 0.727 5.047 4.320 -0.000 0.000 0.312 11 A C 0.084 177.704 177.584 0.060 0.000 1.182 11 A CA -0.662 51.438 52.037 0.105 0.000 0.826 11 A CB 0.688 19.810 19.000 0.204 0.000 1.134 11 A HN 0.416 nan 8.150 nan 0.000 0.501 12 I N 0.868 121.399 120.570 -0.064 0.000 2.846 12 I HA 0.413 4.583 4.170 -0.000 0.000 0.307 12 I C 1.051 176.871 176.117 -0.496 0.000 1.053 12 I CA -0.702 60.481 61.300 -0.196 0.000 1.050 12 I CB 2.048 39.969 38.000 -0.132 0.000 1.239 12 I HN 0.858 nan 8.210 nan 0.000 0.439 13 K N 2.248 122.276 120.400 -0.621 0.000 2.029 13 K HA 0.242 4.562 4.320 -0.000 0.000 0.205 13 K C 0.169 176.588 176.600 -0.301 0.000 1.042 13 K CA 0.829 56.657 56.287 -0.764 0.000 0.949 13 K CB 0.383 32.548 32.500 -0.559 0.000 0.740 13 K HN 0.519 nan 8.250 nan 0.000 0.442 14 R N -0.652 119.753 120.500 -0.160 0.000 2.621 14 R HA 0.529 4.869 4.340 -0.000 0.000 0.292 14 R C -0.572 175.621 176.300 -0.177 0.000 0.969 14 R CA -0.585 55.506 56.100 -0.016 0.000 0.887 14 R CB 2.165 32.518 30.300 0.089 0.000 1.180 14 R HN 0.391 nan 8.270 nan 0.000 0.450 15 G N 0.456 109.105 108.800 -0.252 0.000 2.327 15 G HA2 0.178 4.138 3.960 -0.000 0.000 0.291 15 G HA3 0.178 4.138 3.960 -0.000 0.000 0.291 15 G C -1.450 173.316 174.900 -0.223 0.000 1.290 15 G CA -0.817 44.023 45.100 -0.434 0.000 0.857 15 G HN 0.412 nan 8.290 nan 0.000 0.520 16 T N -0.567 113.880 114.554 -0.179 0.000 2.856 16 T HA 0.681 5.031 4.350 -0.000 0.000 0.283 16 T C -0.719 173.957 174.700 -0.040 0.000 1.008 16 T CA -0.610 61.462 62.100 -0.046 0.000 0.997 16 T CB 2.155 70.997 68.868 -0.043 0.000 0.992 16 T HN 0.796 nan 8.240 nan 0.000 0.454 17 V N 3.523 123.433 119.914 -0.007 0.000 2.487 17 V HA 0.479 4.599 4.120 -0.000 0.000 0.298 17 V C -0.469 175.627 176.094 0.004 0.000 1.028 17 V CA -0.828 61.469 62.300 -0.005 0.000 0.860 17 V CB 1.441 33.267 31.823 0.006 0.000 0.991 17 V HN 0.806 nan 8.190 nan 0.000 0.427 18 I N 4.550 125.121 120.570 0.002 0.000 2.330 18 I HA 0.465 4.635 4.170 -0.000 0.000 0.289 18 I C -0.343 175.791 176.117 0.028 0.000 1.001 18 I CA -0.133 61.172 61.300 0.008 0.000 1.193 18 I CB 1.398 39.394 38.000 -0.008 0.000 1.345 18 I HN 0.550 nan 8.210 nan 0.000 0.461 19 D N 4.684 125.111 120.400 0.044 0.000 2.374 19 D HA 0.211 4.851 4.640 -0.000 0.000 0.239 19 D C 0.017 176.395 176.300 0.130 0.000 0.991 19 D CA -0.505 53.536 54.000 0.068 0.000 0.960 19 D CB 1.398 42.234 40.800 0.060 0.000 1.284 19 D HN 0.705 nan 8.370 nan 0.000 0.512 20 H N 0.628 119.706 119.070 0.013 0.000 2.672 20 H HA -0.161 4.395 4.556 -0.000 0.000 0.325 20 H C -0.702 174.636 175.328 0.018 0.000 1.158 20 H CA 0.069 56.126 56.048 0.015 0.000 1.134 20 H CB -1.328 28.441 29.762 0.011 0.000 1.553 20 H HN 0.248 nan 8.280 nan 0.000 0.419 21 I N 3.146 123.814 120.570 0.163 0.000 2.325 21 I HA 0.125 4.295 4.170 -0.000 0.000 0.291 21 I C -1.113 175.091 176.117 0.145 0.000 1.019 21 I CA -2.093 59.298 61.300 0.153 0.000 1.302 21 I CB 1.211 39.266 38.000 0.091 0.000 1.401 21 I HN 0.240 nan 8.210 nan 0.000 0.485 22 P HA -0.116 nan 4.420 nan 0.000 0.280 22 P C 0.145 177.479 177.300 0.056 0.000 1.359 22 P CA 0.612 63.788 63.100 0.128 0.000 0.744 22 P CB -0.272 31.532 31.700 0.173 0.000 1.236 23 A N -0.923 121.923 122.820 0.045 0.000 2.435 23 A HA -0.156 4.164 4.320 -0.000 0.000 0.686 23 A C 0.784 178.408 177.584 0.066 0.000 0.138 23 A CA 0.446 52.507 52.037 0.040 0.000 0.024 23 A CB -1.965 17.047 19.000 0.021 0.000 3.974 23 A HN 0.177 nan 8.150 nan 0.000 0.548 24 Q N -1.015 118.829 119.800 0.073 0.000 2.100 24 Q HA -0.291 4.049 4.340 -0.000 0.000 0.163 24 Q C 1.068 177.141 176.000 0.122 0.000 0.618 24 Q CA 2.577 58.436 55.803 0.094 0.000 1.485 24 Q CB -1.280 27.505 28.738 0.078 0.000 1.627 24 Q HN 1.268 nan 8.270 nan 0.000 0.824 25 I N -1.325 119.317 120.570 0.120 0.000 2.617 25 I HA -0.007 4.163 4.170 -0.000 0.000 0.256 25 I C 2.259 178.442 176.117 0.110 0.000 1.167 25 I CA 1.491 62.870 61.300 0.132 0.000 1.469 25 I CB -1.584 36.505 38.000 0.148 0.000 1.098 25 I HN 0.344 nan 8.210 nan 0.000 0.436 26 G N 0.837 109.705 108.800 0.113 0.000 2.513 26 G HA2 -0.337 3.623 3.960 -0.000 0.000 0.219 26 G HA3 -0.337 3.623 3.960 -0.000 0.000 0.219 26 G C 1.670 176.640 174.900 0.118 0.000 1.160 26 G CA 0.698 45.861 45.100 0.106 0.000 0.767 26 G HN 0.323 nan 8.290 nan 0.000 0.571 27 F N 1.330 121.293 119.950 0.023 0.000 2.416 27 F HA 0.242 4.769 4.527 -0.000 0.000 0.296 27 F C 2.611 178.413 175.800 0.003 0.000 1.099 27 F CA 0.832 58.839 58.000 0.012 0.000 1.427 27 F CB 0.025 39.029 39.000 0.008 0.000 1.079 27 F HN 0.023 nan 8.300 nan 0.000 0.536 28 K N 0.309 120.694 120.400 -0.025 0.000 2.001 28 K HA -0.199 4.121 4.320 -0.000 0.000 0.214 28 K C 2.045 178.535 176.600 -0.183 0.000 1.050 28 K CA 2.025 58.245 56.287 -0.112 0.000 0.934 28 K CB -0.703 31.765 32.500 -0.053 0.000 0.718 28 K HN 0.306 nan 8.250 nan 0.000 0.443 29 L N 1.067 122.250 121.223 -0.067 0.000 2.127 29 L HA -0.204 4.136 4.340 -0.000 0.000 0.211 29 L C 2.365 179.248 176.870 0.022 0.000 1.089 29 L CA 1.034 55.921 54.840 0.079 0.000 0.757 29 L CB -0.597 41.496 42.059 0.057 0.000 0.899 29 L HN 0.213 nan 8.230 nan 0.000 0.434 30 L N -1.174 119.947 121.223 -0.170 0.000 2.109 30 L HA -0.124 4.216 4.340 -0.000 0.000 0.207 30 L C 2.648 179.367 176.870 -0.253 0.000 1.086 30 L CA 0.768 55.483 54.840 -0.207 0.000 0.760 30 L CB -0.390 41.479 42.059 -0.317 0.000 0.910 30 L HN 0.185 nan 8.230 nan 0.000 0.437 31 S N 0.302 115.769 115.700 -0.390 0.000 2.325 31 S HA -0.092 4.377 4.470 -0.000 0.000 0.213 31 S C 1.952 176.379 174.600 -0.287 0.000 1.031 31 S CA 0.946 58.943 58.200 -0.337 0.000 0.984 31 S CB -0.509 62.480 63.200 -0.351 0.000 0.939 31 S HN 0.222 nan 8.310 nan 0.000 0.438 32 L N -0.021 120.976 121.223 -0.377 0.000 1.997 32 L HA -0.153 4.187 4.340 -0.000 0.000 0.216 32 L C 1.822 178.234 176.870 -0.763 0.000 1.074 32 L CA 1.621 56.094 54.840 -0.610 0.000 0.763 32 L CB -0.592 40.961 42.059 -0.844 0.000 0.890 32 L HN 0.268 nan 8.230 nan 0.000 0.434 33 F N -0.379 119.476 119.950 -0.159 0.000 2.692 33 F HA 0.110 4.637 4.527 -0.000 0.000 0.303 33 F C 0.840 176.587 175.800 -0.088 0.000 1.114 33 F CA -0.293 57.642 58.000 -0.108 0.000 1.361 33 F CB -0.471 38.467 39.000 -0.103 0.000 1.063 33 F HN -0.071 nan 8.300 nan 0.000 0.550 34 K N 0.558 120.924 120.400 -0.056 0.000 3.278 34 K HA -0.224 4.096 4.320 -0.000 0.000 0.270 34 K C 0.743 177.341 176.600 -0.005 0.000 0.955 34 K CA 0.025 56.285 56.287 -0.045 0.000 0.723 34 K CB -1.605 30.870 32.500 -0.042 0.000 1.382 34 K HN 0.436 nan 8.250 nan 0.000 0.461 35 L N -0.623 120.599 121.223 -0.001 0.000 2.270 35 L HA -0.084 4.256 4.340 -0.000 0.000 0.210 35 L C 2.516 179.373 176.870 -0.021 0.000 1.104 35 L CA 1.571 56.410 54.840 -0.002 0.000 0.804 35 L CB -0.446 41.612 42.059 -0.000 0.000 0.937 35 L HN 0.534 nan 8.230 nan 0.000 0.450 36 T N -3.407 111.127 114.554 -0.032 0.000 3.118 36 T HA -0.064 4.286 4.350 -0.000 0.000 0.260 36 T C 0.811 175.501 174.700 -0.017 0.000 1.139 36 T CA 0.169 62.255 62.100 -0.022 0.000 1.085 36 T CB -0.320 68.537 68.868 -0.019 0.000 0.934 36 T HN 0.277 nan 8.240 nan 0.000 0.518 37 E N 1.849 122.038 120.200 -0.018 0.000 1.972 37 E HA 0.346 4.696 4.350 -0.000 0.000 0.292 37 E C -0.340 176.252 176.600 -0.013 0.000 1.193 37 E CA -0.266 56.126 56.400 -0.014 0.000 1.228 37 E CB 0.096 29.788 29.700 -0.014 0.000 1.167 37 E HN 0.314 nan 8.360 nan 0.000 0.479 38 T N 0.030 114.576 114.554 -0.014 0.000 2.886 38 T HA 0.092 4.442 4.350 -0.000 0.000 0.330 38 T C -0.638 174.052 174.700 -0.017 0.000 1.488 38 T CA -0.710 61.379 62.100 -0.018 0.000 1.054 38 T CB 1.403 70.256 68.868 -0.026 0.000 1.348 38 T HN 0.025 nan 8.240 nan 0.000 0.489 39 D N 1.339 121.729 120.400 -0.018 0.000 2.360 39 D HA 0.165 4.805 4.640 -0.000 0.000 0.210 39 D C 0.387 176.675 176.300 -0.021 0.000 1.047 39 D CA 0.419 54.409 54.000 -0.015 0.000 0.854 39 D CB 0.551 41.344 40.800 -0.012 0.000 0.936 39 D HN 0.345 nan 8.370 nan 0.000 0.514 40 Q N 0.493 120.275 119.800 -0.030 0.000 2.368 40 Q HA 0.205 4.545 4.340 -0.000 0.000 0.237 40 Q C 0.166 176.144 176.000 -0.037 0.000 0.987 40 Q CA -0.151 55.628 55.803 -0.041 0.000 0.896 40 Q CB 0.840 29.541 28.738 -0.062 0.000 1.241 40 Q HN -0.037 nan 8.270 nan 0.000 0.485 41 R N 1.469 121.947 120.500 -0.038 0.000 2.484 41 R HA 0.180 4.520 4.340 -0.000 0.000 0.293 41 R C -0.722 175.557 176.300 -0.035 0.000 1.023 41 R CA 0.315 56.396 56.100 -0.031 0.000 1.037 41 R CB -0.075 30.208 30.300 -0.029 0.000 0.951 41 R HN 0.549 nan 8.270 nan 0.000 0.418 42 I N 3.057 123.613 120.570 -0.023 0.000 2.646 42 I HA 0.360 4.530 4.170 -0.000 0.000 0.299 42 I C -0.341 175.771 176.117 -0.007 0.000 1.036 42 I CA -0.854 60.433 61.300 -0.020 0.000 1.074 42 I CB 2.434 40.426 38.000 -0.014 0.000 1.258 42 I HN 0.653 nan 8.210 nan 0.000 0.430 43 T N 3.139 117.690 114.554 -0.005 0.000 2.991 43 T HA 0.756 5.106 4.350 -0.000 0.000 0.303 43 T C -0.780 173.927 174.700 0.012 0.000 1.015 43 T CA -0.588 61.516 62.100 0.006 0.000 1.007 43 T CB 1.344 70.214 68.868 0.003 0.000 1.034 43 T HN 0.328 nan 8.240 nan 0.000 0.446 44 I N 1.563 122.147 120.570 0.023 0.000 2.740 44 I HA 0.783 4.953 4.170 -0.000 0.000 0.303 44 I C 0.483 176.620 176.117 0.034 0.000 1.044 44 I CA -1.072 60.248 61.300 0.035 0.000 1.064 44 I CB 2.469 40.503 38.000 0.056 0.000 1.249 44 I HN 0.960 nan 8.210 nan 0.000 0.433 45 G N 5.513 114.334 108.800 0.035 0.000 2.666 45 G HA2 0.722 4.682 3.960 -0.000 0.000 0.303 45 G HA3 0.722 4.682 3.960 -0.000 0.000 0.303 45 G C -1.216 173.705 174.900 0.033 0.000 1.412 45 G CA -0.417 44.700 45.100 0.028 0.000 0.979 45 G HN 0.353 nan 8.290 nan 0.000 0.507 46 L N 1.673 122.913 121.223 0.028 0.000 2.354 46 L HA 0.444 4.784 4.340 -0.000 0.000 0.269 46 L C -0.148 176.730 176.870 0.014 0.000 1.005 46 L CA -1.134 53.723 54.840 0.029 0.000 0.819 46 L CB 1.924 44.001 42.059 0.030 0.000 1.311 46 L HN 0.600 nan 8.230 nan 0.000 0.423 47 N N 1.337 120.044 118.700 0.013 0.000 2.725 47 N HA -0.185 4.554 4.740 -0.000 0.000 0.251 47 N C -0.574 174.935 175.510 -0.001 0.000 1.031 47 N CA 0.534 53.586 53.050 0.003 0.000 0.720 47 N CB -0.839 37.648 38.487 0.000 0.000 0.930 47 N HN 0.403 nan 8.380 nan 0.000 0.543 48 L N 1.537 122.759 121.223 -0.001 0.000 2.380 48 L HA 0.264 4.604 4.340 -0.000 0.000 0.273 48 L C -1.388 175.475 176.870 -0.012 0.000 1.138 48 L CA -0.824 54.014 54.840 -0.003 0.000 0.832 48 L CB 0.503 42.562 42.059 0.000 0.000 1.124 48 L HN 0.045 nan 8.230 nan 0.000 0.454 49 P HA -0.003 nan 4.420 nan 0.000 0.264 49 P C -0.780 176.509 177.300 -0.019 0.000 1.193 49 P CA -0.004 63.091 63.100 -0.009 0.000 0.763 49 P CB 0.804 32.506 31.700 0.004 0.000 0.810 50 S N 2.394 118.076 115.700 -0.029 0.000 2.386 50 S HA 0.340 4.809 4.470 -0.000 0.000 0.152 50 S C 1.407 175.986 174.600 -0.035 0.000 1.511 50 S CA -0.268 57.909 58.200 -0.039 0.000 1.246 50 S CB 0.158 63.312 63.200 -0.077 0.000 1.338 50 S HN 0.600 nan 8.310 nan 0.000 0.409 51 G N 1.428 110.213 108.800 -0.024 0.000 2.462 51 G HA2 -0.193 3.767 3.960 -0.000 0.000 0.220 51 G HA3 -0.193 3.767 3.960 -0.000 0.000 0.220 51 G C 1.117 176.005 174.900 -0.020 0.000 1.121 51 G CA 0.755 45.841 45.100 -0.024 0.000 0.758 51 G HN 0.658 nan 8.290 nan 0.000 0.559 52 E N -0.897 119.293 120.200 -0.017 0.000 2.333 52 E HA -0.045 4.305 4.350 -0.000 0.000 0.198 52 E C 0.692 177.286 176.600 -0.011 0.000 1.007 52 E CA 0.608 57.003 56.400 -0.007 0.000 0.845 52 E CB -0.026 29.673 29.700 -0.001 0.000 0.766 52 E HN 0.281 nan 8.360 nan 0.000 0.507 53 M N -0.791 118.783 119.600 -0.043 0.000 5.945 53 M HA 0.073 4.553 4.480 -0.000 0.000 0.697 53 M C 0.243 176.483 176.300 -0.101 0.000 2.494 53 M CA 0.614 55.873 55.300 -0.068 0.000 0.168 53 M CB 0.544 33.057 32.600 -0.145 0.000 2.124 53 M HN 0.205 nan 8.290 nan 0.000 0.743 54 G N 2.592 111.358 108.800 -0.056 0.000 4.610 54 G HA2 -0.292 3.668 3.960 -0.000 0.000 0.323 54 G HA3 -0.292 3.668 3.960 -0.000 0.000 0.323 54 G C 0.126 174.993 174.900 -0.054 0.000 1.377 54 G CA 0.720 45.792 45.100 -0.047 0.000 1.023 54 G HN 0.551 nan 8.290 nan 0.000 0.755 55 R N 0.552 121.007 120.500 -0.076 0.000 2.594 55 R HA 0.569 4.909 4.340 -0.000 0.000 0.265 55 R C -0.771 175.474 176.300 -0.092 0.000 1.070 55 R CA -0.118 55.944 56.100 -0.063 0.000 0.909 55 R CB 1.263 31.543 30.300 -0.032 0.000 1.243 55 R HN 0.954 nan 8.270 nan 0.000 0.455 56 K N 1.145 121.500 120.400 -0.076 0.000 2.367 56 K HA 0.563 4.883 4.320 -0.000 0.000 0.272 56 K C -1.437 175.152 176.600 -0.018 0.000 1.046 56 K CA -1.064 55.176 56.287 -0.078 0.000 0.895 56 K CB 1.674 34.084 32.500 -0.150 0.000 1.512 56 K HN 0.293 nan 8.250 nan 0.000 0.433 57 D N -0.090 120.316 120.400 0.009 0.000 2.477 57 D HA 0.604 5.244 4.640 -0.000 0.000 0.234 57 D C -1.260 175.062 176.300 0.037 0.000 1.048 57 D CA -0.519 53.501 54.000 0.033 0.000 0.959 57 D CB 2.183 43.017 40.800 0.057 0.000 1.408 57 D HN 0.503 nan 8.370 nan 0.000 0.496 58 L N 0.908 122.153 121.223 0.037 0.000 2.588 58 L HA 0.472 4.812 4.340 -0.000 0.000 0.263 58 L C -1.726 175.160 176.870 0.027 0.000 0.935 58 L CA -0.399 54.461 54.840 0.032 0.000 0.891 58 L CB 1.274 43.349 42.059 0.027 0.000 1.318 58 L HN 0.339 nan 8.230 nan 0.000 0.409 59 I N 4.103 124.684 120.570 0.019 0.000 2.493 59 I HA 0.453 4.623 4.170 -0.000 0.000 0.298 59 I C -0.580 175.535 176.117 -0.003 0.000 0.998 59 I CA -0.675 60.631 61.300 0.010 0.000 1.137 59 I CB 1.986 39.987 38.000 0.002 0.000 1.310 59 I HN 0.465 nan 8.210 nan 0.000 0.445 60 K N 6.903 127.297 120.400 -0.011 0.000 2.413 60 K HA 0.647 4.967 4.320 -0.000 0.000 0.257 60 K C -1.207 175.367 176.600 -0.043 0.000 0.946 60 K CA -0.462 55.809 56.287 -0.026 0.000 0.823 60 K CB 2.152 34.641 32.500 -0.019 0.000 1.109 60 K HN 0.477 nan 8.250 nan 0.000 0.427 61 I N 3.345 123.873 120.570 -0.070 0.000 2.411 61 I HA 0.174 4.344 4.170 -0.000 0.000 0.284 61 I C 0.007 176.036 176.117 -0.146 0.000 1.012 61 I CA -0.855 60.390 61.300 -0.091 0.000 1.119 61 I CB 1.456 39.403 38.000 -0.089 0.000 1.261 61 I HN 0.608 nan 8.210 nan 0.000 0.448 62 E N 5.448 125.564 120.200 -0.140 0.000 2.248 62 E HA 0.415 4.765 4.350 -0.000 0.000 0.272 62 E C -0.138 176.327 176.600 -0.225 0.000 1.008 62 E CA -0.804 55.483 56.400 -0.189 0.000 0.856 62 E CB 0.787 30.404 29.700 -0.138 0.000 1.120 62 E HN 0.506 nan 8.360 nan 0.000 0.397 63 N N -0.034 118.479 118.700 -0.313 0.000 2.747 63 N HA -0.153 4.587 4.740 -0.000 0.000 0.249 63 N C -1.129 174.139 175.510 -0.404 0.000 1.107 63 N CA 1.680 54.545 53.050 -0.309 0.000 0.707 63 N CB -1.502 36.900 38.487 -0.142 0.000 1.054 63 N HN 0.855 nan 8.380 nan 0.000 0.555 64 T N -2.741 111.432 114.554 -0.636 0.000 2.912 64 T HA 0.721 5.071 4.350 -0.000 0.000 0.299 64 T C -0.845 173.409 174.700 -0.744 0.000 1.052 64 T CA -0.666 61.154 62.100 -0.467 0.000 0.996 64 T CB 1.486 70.219 68.868 -0.224 0.000 1.070 64 T HN 0.026 nan 8.240 nan 0.000 0.465 65 F N 2.262 122.201 119.950 -0.018 0.000 2.513 65 F HA 0.465 4.992 4.527 -0.000 0.000 0.358 65 F C -0.257 175.532 175.800 -0.019 0.000 1.118 65 F CA -1.221 56.766 58.000 -0.020 0.000 1.037 65 F CB 1.693 40.682 39.000 -0.019 0.000 1.276 65 F HN 0.623 nan 8.300 nan 0.000 0.446 66 L N 5.087 126.368 121.223 0.096 0.000 2.282 66 L HA 0.628 4.968 4.340 -0.000 0.000 0.287 66 L C -0.232 176.667 176.870 0.047 0.000 1.075 66 L CA 0.359 55.224 54.840 0.041 0.000 0.839 66 L CB -0.304 41.750 42.059 -0.009 0.000 1.219 66 L HN 0.661 nan 8.230 nan 0.000 0.434 67 S N 2.012 117.740 115.700 0.048 0.000 2.720 67 S HA 0.636 5.106 4.470 -0.000 0.000 0.287 67 S C -0.101 174.508 174.600 0.014 0.000 1.168 67 S CA -0.541 57.678 58.200 0.031 0.000 0.832 67 S CB 1.806 65.035 63.200 0.049 0.000 1.166 67 S HN 0.764 nan 8.310 nan 0.000 0.493 68 E N 0.876 121.079 120.200 0.005 0.000 3.211 68 E HA -0.356 3.994 4.350 -0.000 0.000 0.393 68 E C 0.975 177.575 176.600 -0.001 0.000 1.515 68 E CA 1.739 58.140 56.400 0.001 0.000 1.385 68 E CB -1.800 27.903 29.700 0.004 0.000 1.616 68 E HN 0.951 nan 8.360 nan 0.000 0.489 69 D N 1.421 121.825 120.400 0.007 0.000 2.204 69 D HA -0.291 4.349 4.640 -0.000 0.000 0.189 69 D C 1.774 178.077 176.300 0.005 0.000 1.006 69 D CA 2.632 56.640 54.000 0.013 0.000 0.855 69 D CB -0.672 40.142 40.800 0.023 0.000 0.946 69 D HN 0.433 nan 8.370 nan 0.000 0.448 70 Q N 0.233 120.034 119.800 0.000 0.000 2.181 70 Q HA -0.079 4.261 4.340 -0.000 0.000 0.205 70 Q C 2.635 178.582 176.000 -0.087 0.000 0.980 70 Q CA 1.213 57.001 55.803 -0.026 0.000 0.862 70 Q CB -0.010 28.722 28.738 -0.011 0.000 0.905 70 Q HN 0.284 nan 8.270 nan 0.000 0.429 71 V N 1.210 121.087 119.914 -0.062 0.000 2.358 71 V HA -0.233 3.887 4.120 -0.000 0.000 0.246 71 V C 1.527 177.573 176.094 -0.080 0.000 1.047 71 V CA 1.843 64.096 62.300 -0.078 0.000 1.035 71 V CB -0.409 31.389 31.823 -0.042 0.000 0.658 71 V HN 0.390 nan 8.190 nan 0.000 0.452 72 D N -0.498 119.874 120.400 -0.045 0.000 2.264 72 D HA -0.138 4.501 4.640 -0.000 0.000 0.208 72 D C 2.232 178.524 176.300 -0.014 0.000 0.966 72 D CA 0.622 54.607 54.000 -0.026 0.000 0.864 72 D CB -0.003 40.793 40.800 -0.006 0.000 0.933 72 D HN 0.436 nan 8.370 nan 0.000 0.499 73 Q N 0.644 120.427 119.800 -0.028 0.000 2.061 73 Q HA -0.113 4.227 4.340 -0.000 0.000 0.204 73 Q C 2.563 178.584 176.000 0.036 0.000 0.984 73 Q CA 0.706 56.524 55.803 0.026 0.000 0.846 73 Q CB -0.442 28.291 28.738 -0.008 0.000 0.902 73 Q HN 0.413 nan 8.270 nan 0.000 0.421 74 L N 0.294 121.424 121.223 -0.154 0.000 2.353 74 L HA -0.109 4.231 4.340 -0.000 0.000 0.220 74 L C 2.333 179.237 176.870 0.055 0.000 1.133 74 L CA 0.636 55.408 54.840 -0.113 0.000 0.798 74 L CB -0.602 41.316 42.059 -0.235 0.000 0.922 74 L HN 0.084 nan 8.230 nan 0.000 0.445 75 A N 0.042 122.871 122.820 0.015 0.000 2.019 75 A HA -0.191 4.129 4.320 -0.000 0.000 0.219 75 A C 2.197 179.752 177.584 -0.048 0.000 1.164 75 A CA 1.394 53.422 52.037 -0.016 0.000 0.644 75 A CB -0.471 18.509 19.000 -0.034 0.000 0.805 75 A HN 0.348 nan 8.150 nan 0.000 0.449 76 L N -2.220 118.967 121.223 -0.059 0.000 2.376 76 L HA 0.020 4.360 4.340 -0.000 0.000 0.219 76 L C 1.743 178.342 176.870 -0.451 0.000 1.133 76 L CA 1.480 56.150 54.840 -0.283 0.000 0.816 76 L CB -0.317 41.540 42.059 -0.336 0.000 0.933 76 L HN 0.504 nan 8.230 nan 0.000 0.449 77 Y N -1.742 118.574 120.300 0.027 0.000 2.506 77 Y HA 0.456 5.005 4.550 -0.000 0.000 0.287 77 Y C 1.449 177.369 175.900 0.032 0.000 1.147 77 Y CA 0.165 58.295 58.100 0.051 0.000 1.241 77 Y CB -0.106 38.416 38.460 0.103 0.000 1.279 77 Y HN -0.018 nan 8.280 nan 0.000 0.527 78 A N 0.526 123.447 122.820 0.169 0.000 3.165 78 A HA 0.418 4.738 4.320 -0.000 0.000 0.331 78 A C -2.165 175.428 177.584 0.015 0.000 1.034 78 A CA -1.203 50.889 52.037 0.093 0.000 0.906 78 A CB -0.260 18.791 19.000 0.086 0.000 1.054 78 A HN 0.061 nan 8.150 nan 0.000 0.484 79 P HA -0.199 nan 4.420 nan 0.000 0.218 79 P C 0.947 178.193 177.300 -0.089 0.000 1.146 79 P CA 1.365 64.431 63.100 -0.057 0.000 0.813 79 P CB 0.279 31.939 31.700 -0.067 0.000 0.778 80 Q N -1.314 118.402 119.800 -0.140 0.000 2.182 80 Q HA 0.409 4.749 4.340 -0.000 0.000 0.270 80 Q C 0.018 175.842 176.000 -0.294 0.000 0.861 80 Q CA -0.700 54.958 55.803 -0.242 0.000 1.098 80 Q CB -0.375 28.152 28.738 -0.351 0.000 1.188 80 Q HN -0.019 nan 8.270 nan 0.000 0.464 81 A N 1.424 124.164 122.820 -0.134 0.000 2.386 81 A HA 0.531 4.851 4.320 -0.000 0.000 0.248 81 A C 0.280 177.831 177.584 -0.055 0.000 1.082 81 A CA 0.336 52.339 52.037 -0.056 0.000 0.789 81 A CB 0.239 19.233 19.000 -0.010 0.000 1.025 81 A HN 0.486 nan 8.150 nan 0.000 0.490 82 T N -0.502 114.042 114.554 -0.016 0.000 2.792 82 T HA 0.586 4.935 4.350 -0.000 0.000 0.280 82 T C -0.441 174.260 174.700 0.000 0.000 0.990 82 T CA -0.681 61.410 62.100 -0.015 0.000 0.960 82 T CB 1.015 69.881 68.868 -0.004 0.000 0.939 82 T HN 0.460 nan 8.240 nan 0.000 0.439 83 V N 3.773 123.684 119.914 -0.005 0.000 2.617 83 V HA 0.508 4.628 4.120 -0.000 0.000 0.298 83 V C -0.113 175.990 176.094 0.015 0.000 1.048 83 V CA -0.872 61.429 62.300 0.003 0.000 0.964 83 V CB 1.376 33.195 31.823 -0.007 0.000 1.004 83 V HN 0.956 nan 8.190 nan 0.000 0.466 84 N N 3.936 122.653 118.700 0.028 0.000 2.352 84 N HA 0.437 5.176 4.740 -0.000 0.000 0.291 84 N C -1.102 174.451 175.510 0.071 0.000 1.040 84 N CA -0.853 52.221 53.050 0.040 0.000 0.864 84 N CB 2.581 41.089 38.487 0.035 0.000 1.440 84 N HN 0.578 nan 8.380 nan 0.000 0.483 85 R N 1.553 122.112 120.500 0.098 0.000 2.549 85 R HA 0.665 5.005 4.340 -0.000 0.000 0.267 85 R C -0.340 176.060 176.300 0.166 0.000 1.045 85 R CA -0.589 55.634 56.100 0.205 0.000 1.115 85 R CB 0.972 31.381 30.300 0.182 0.000 1.121 85 R HN 0.496 nan 8.270 nan 0.000 0.543 86 I N 0.622 121.349 120.570 0.261 0.000 2.649 86 I HA 0.062 4.232 4.170 -0.000 0.000 0.289 86 I C -0.230 176.017 176.117 0.217 0.000 1.222 86 I CA -0.234 61.151 61.300 0.142 0.000 1.046 86 I CB 2.577 40.609 38.000 0.053 0.000 1.272 86 I HN 0.828 nan 8.210 nan 0.000 0.425 87 D N 4.250 124.720 120.400 0.117 0.000 2.514 87 D HA 0.123 4.763 4.640 -0.000 0.000 0.225 87 D C -0.161 176.170 176.300 0.052 0.000 1.159 87 D CA 0.141 54.217 54.000 0.126 0.000 0.823 87 D CB 0.853 41.672 40.800 0.032 0.000 1.097 87 D HN 0.414 nan 8.370 nan 0.000 0.519 88 N N 0.024 118.740 118.700 0.027 0.000 2.777 88 N HA -0.005 4.735 4.740 -0.000 0.000 0.260 88 N C -0.835 174.725 175.510 0.083 0.000 1.113 88 N CA -0.358 52.723 53.050 0.053 0.000 0.996 88 N CB 0.774 39.313 38.487 0.087 0.000 1.584 88 N HN -0.165 nan 8.380 nan 0.000 0.573 89 Y N 0.677 120.999 120.300 0.036 0.000 2.943 89 Y HA -0.294 4.256 4.550 -0.000 0.000 0.226 89 Y C 0.394 176.311 175.900 0.028 0.000 1.062 89 Y CA 1.431 59.549 58.100 0.029 0.000 1.272 89 Y CB -0.513 37.960 38.460 0.021 0.000 1.093 89 Y HN 0.596 nan 8.280 nan 0.000 0.663 90 E N -3.046 117.219 120.200 0.108 0.000 2.389 90 E HA 0.349 4.698 4.350 -0.000 0.000 0.281 90 E C -1.075 175.558 176.600 0.055 0.000 1.111 90 E CA -0.680 55.769 56.400 0.082 0.000 0.869 90 E CB 1.088 30.838 29.700 0.083 0.000 1.259 90 E HN -0.207 nan 8.360 nan 0.000 0.434 91 V N 2.628 122.570 119.914 0.048 0.000 2.795 91 V HA -0.124 3.996 4.120 -0.000 0.000 0.298 91 V C 1.023 177.135 176.094 0.030 0.000 1.107 91 V CA 1.023 63.346 62.300 0.039 0.000 1.270 91 V CB 0.209 32.052 31.823 0.033 0.000 0.831 91 V HN 0.641 nan 8.190 nan 0.000 0.473 92 V N 4.034 123.963 119.914 0.026 0.000 3.263 92 V HA 0.463 4.582 4.120 -0.000 0.000 0.248 92 V C 1.027 177.117 176.094 -0.005 0.000 1.145 92 V CA 1.414 63.715 62.300 0.003 0.000 1.107 92 V CB 0.840 32.652 31.823 -0.019 0.000 0.797 92 V HN 0.985 nan 8.190 nan 0.000 0.467 93 G N -0.259 108.544 108.800 0.005 0.000 2.718 93 G HA2 0.559 4.519 3.960 -0.000 0.000 0.295 93 G HA3 0.559 4.519 3.960 -0.000 0.000 0.295 93 G C -1.400 173.507 174.900 0.012 0.000 1.421 93 G CA -0.533 44.567 45.100 -0.001 0.000 0.902 93 G HN 0.008 nan 8.290 nan 0.000 0.501 94 K N 1.142 121.546 120.400 0.007 0.000 2.664 94 K HA 0.501 4.821 4.320 -0.000 0.000 0.234 94 K C -0.643 175.957 176.600 0.000 0.000 0.980 94 K CA -0.432 55.861 56.287 0.008 0.000 0.996 94 K CB 0.845 33.350 32.500 0.009 0.000 1.190 94 K HN 0.425 nan 8.250 nan 0.000 0.479 95 S N 2.619 118.319 115.700 -0.001 0.000 2.480 95 S HA 0.396 4.866 4.470 -0.000 0.000 0.286 95 S C -0.388 174.203 174.600 -0.016 0.000 1.180 95 S CA -0.830 57.365 58.200 -0.009 0.000 1.075 95 S CB 1.430 64.626 63.200 -0.006 0.000 0.996 95 S HN 0.593 nan 8.310 nan 0.000 0.487 96 R N 2.352 122.838 120.500 -0.023 0.000 2.536 96 R HA 0.542 4.882 4.340 -0.000 0.000 0.279 96 R C -3.068 173.210 176.300 -0.037 0.000 1.001 96 R CA -1.854 54.225 56.100 -0.034 0.000 1.027 96 R CB -0.178 30.099 30.300 -0.038 0.000 1.096 96 R HN 0.279 nan 8.270 nan 0.000 0.502 97 P HA 0.204 nan 4.420 nan 0.000 0.276 97 P C -1.249 176.028 177.300 -0.039 0.000 1.243 97 P CA -0.017 63.057 63.100 -0.043 0.000 0.768 97 P CB 1.227 32.898 31.700 -0.049 0.000 0.856 98 S N 2.985 118.666 115.700 -0.031 0.000 2.617 98 S HA 0.408 4.878 4.470 -0.000 0.000 0.283 98 S C -0.088 174.497 174.600 -0.025 0.000 1.189 98 S CA -0.907 57.276 58.200 -0.028 0.000 1.036 98 S CB 0.671 63.858 63.200 -0.020 0.000 1.014 98 S HN 0.247 nan 8.310 nan 0.000 0.522 99 L N 4.003 125.210 121.223 -0.027 0.000 2.490 99 L HA 0.304 4.644 4.340 -0.000 0.000 0.274 99 L C -1.589 175.278 176.870 -0.004 0.000 1.201 99 L CA -0.953 53.873 54.840 -0.023 0.000 0.869 99 L CB -0.287 41.752 42.059 -0.033 0.000 1.123 99 L HN 0.533 nan 8.230 nan 0.000 0.484 100 P HA 0.108 nan 4.420 nan 0.000 0.302 100 P C -0.162 177.155 177.300 0.028 0.000 1.307 100 P CA -0.313 62.801 63.100 0.024 0.000 0.754 100 P CB 0.748 32.473 31.700 0.042 0.000 1.298 101 E N -0.868 119.353 120.200 0.034 0.000 2.201 101 E HA 0.053 4.403 4.350 -0.000 0.000 0.193 101 E C 0.552 177.182 176.600 0.050 0.000 0.957 101 E CA 0.187 56.607 56.400 0.033 0.000 0.858 101 E CB 0.540 30.255 29.700 0.025 0.000 0.816 101 E HN 0.245 nan 8.360 nan 0.000 0.475 102 R N 0.023 120.560 120.500 0.062 0.000 2.771 102 R HA 0.520 4.859 4.340 -0.000 0.000 0.274 102 R C -1.346 175.022 176.300 0.113 0.000 0.987 102 R CA -0.580 55.571 56.100 0.085 0.000 0.908 102 R CB 1.789 32.127 30.300 0.062 0.000 1.213 102 R HN -0.010 nan 8.270 nan 0.000 0.468 103 I N 2.234 122.902 120.570 0.162 0.000 2.420 103 I HA 0.252 4.422 4.170 -0.000 0.000 0.282 103 I C -0.585 175.661 176.117 0.214 0.000 1.019 103 I CA -0.469 60.944 61.300 0.188 0.000 1.130 103 I CB 1.615 39.731 38.000 0.194 0.000 1.262 103 I HN 0.406 nan 8.210 nan 0.000 0.454 104 D N 5.231 125.734 120.400 0.172 0.000 2.294 104 D HA 0.263 4.903 4.640 -0.000 0.000 0.250 104 D C 0.654 177.042 176.300 0.146 0.000 1.058 104 D CA -0.149 53.941 54.000 0.150 0.000 0.950 104 D CB 1.573 42.437 40.800 0.107 0.000 1.158 104 D HN 0.598 nan 8.370 nan 0.000 0.453 105 N N -0.790 117.985 118.700 0.125 0.000 1.922 105 N HA -0.220 4.520 4.740 -0.000 0.000 0.219 105 N C -0.222 175.319 175.510 0.052 0.000 0.931 105 N CA 1.083 54.179 53.050 0.078 0.000 3.603 105 N CB -0.418 38.092 38.487 0.038 0.000 0.737 105 N HN 0.206 nan 8.380 nan 0.000 0.353 106 V N 2.648 122.585 119.914 0.039 0.000 2.294 106 V HA 0.651 4.771 4.120 -0.000 0.000 0.272 106 V C 0.229 176.362 176.094 0.065 0.000 1.027 106 V CA -0.009 62.263 62.300 -0.046 0.000 0.823 106 V CB 0.731 32.395 31.823 -0.264 0.000 1.030 106 V HN 0.245 nan 8.190 nan 0.000 0.457 107 L N 4.342 125.619 121.223 0.090 0.000 3.618 107 L HA 0.246 4.586 4.340 -0.000 0.000 0.214 107 L C -1.507 175.465 176.870 0.170 0.000 1.016 107 L CA -0.558 54.334 54.840 0.087 0.000 1.053 107 L CB 1.612 43.683 42.059 0.019 0.000 1.447 107 L HN 0.259 nan 8.230 nan 0.000 0.399 108 V N 0.694 120.688 119.914 0.133 0.000 2.789 108 V HA 0.351 4.471 4.120 -0.000 0.000 0.311 108 V C -0.245 176.025 176.094 0.295 0.000 1.073 108 V CA -0.715 61.719 62.300 0.223 0.000 0.921 108 V CB 2.131 34.036 31.823 0.135 0.000 1.009 108 V HN 0.876 nan 8.190 nan 0.000 0.426 109 C N 7.125 126.667 119.300 0.403 0.000 2.651 109 C HA 0.238 4.698 4.460 -0.000 0.000 0.410 109 C C -0.496 174.583 174.990 0.148 0.000 1.372 109 C CA -0.902 58.336 59.018 0.367 0.000 1.707 109 C CB 0.278 28.101 27.740 0.139 0.000 2.501 109 C HN 0.837 nan 8.230 nan 0.000 0.598 110 P HA -0.134 nan 4.420 nan 0.000 0.218 110 P C 0.117 177.357 177.300 -0.101 0.000 1.146 110 P CA 1.157 64.071 63.100 -0.310 0.000 0.813 110 P CB -0.169 31.052 31.700 -0.798 0.000 0.778 111 N N -0.334 118.375 118.700 0.015 0.000 2.416 111 N HA -0.005 4.735 4.740 -0.000 0.000 0.265 111 N C 1.028 176.709 175.510 0.285 0.000 1.195 111 N CA 0.297 53.467 53.050 0.201 0.000 0.943 111 N CB 0.121 38.803 38.487 0.325 0.000 1.115 111 N HN -0.062 nan 8.380 nan 0.000 0.481 112 S N 2.782 118.595 115.700 0.190 0.000 2.447 112 S HA -0.121 4.349 4.470 -0.000 0.000 0.233 112 S C 1.377 176.105 174.600 0.214 0.000 1.006 112 S CA 0.704 59.003 58.200 0.164 0.000 0.957 112 S CB -0.217 62.997 63.200 0.024 0.000 0.773 112 S HN 0.630 nan 8.310 nan 0.000 0.507 113 N N 0.543 119.335 118.700 0.153 0.000 2.461 113 N HA 0.116 4.856 4.740 -0.000 0.000 0.188 113 N C 0.196 175.761 175.510 0.091 0.000 1.134 113 N CA -0.070 53.046 53.050 0.110 0.000 0.878 113 N CB -0.302 38.232 38.487 0.079 0.000 0.972 113 N HN 0.530 nan 8.380 nan 0.000 0.456 114 C N 0.232 119.582 119.300 0.083 0.000 2.642 114 C HA 0.050 4.510 4.460 -0.000 0.000 0.420 114 C C 2.165 177.088 174.990 -0.112 0.000 1.349 114 C CA -0.636 58.360 59.018 -0.036 0.000 1.821 114 C CB -0.965 26.688 27.740 -0.145 0.000 2.637 114 C HN 0.449 nan 8.230 nan 0.000 0.605 115 I N 4.668 125.167 120.570 -0.118 0.000 2.756 115 I HA -0.075 4.095 4.170 -0.000 0.000 0.262 115 I C 2.452 178.402 176.117 -0.279 0.000 1.225 115 I CA 1.967 63.175 61.300 -0.154 0.000 1.472 115 I CB -0.305 37.618 38.000 -0.128 0.000 1.094 115 I HN 0.902 nan 8.210 nan 0.000 0.454 116 S N -1.217 114.224 115.700 -0.431 0.000 2.442 116 S HA -0.243 4.227 4.470 -0.000 0.000 0.236 116 S C 1.920 176.353 174.600 -0.279 0.000 1.007 116 S CA 1.334 59.255 58.200 -0.464 0.000 0.965 116 S CB -1.084 61.859 63.200 -0.428 0.000 0.773 116 S HN 0.656 nan 8.310 nan 0.000 0.504 117 H N 1.193 120.212 119.070 -0.084 0.000 2.395 117 H HA 0.260 4.816 4.556 -0.000 0.000 0.299 117 H C 2.401 177.697 175.328 -0.053 0.000 1.070 117 H CA 1.023 57.040 56.048 -0.051 0.000 1.356 117 H CB -0.103 29.641 29.762 -0.030 0.000 1.401 117 H HN 0.602 nan 8.280 nan 0.000 0.524 118 A N 0.257 123.104 122.820 0.045 0.000 2.147 118 A HA 0.038 4.358 4.320 -0.000 0.000 0.211 118 A C 0.629 178.199 177.584 -0.024 0.000 1.160 118 A CA 0.227 52.271 52.037 0.011 0.000 0.781 118 A CB 0.474 19.477 19.000 0.004 0.000 0.842 118 A HN 0.152 nan 8.150 nan 0.000 0.475 119 E N 0.233 120.395 120.200 -0.062 0.000 2.222 119 E HA 0.295 4.645 4.350 -0.000 0.000 0.267 119 E C -2.445 174.110 176.600 -0.075 0.000 0.963 119 E CA -2.282 54.071 56.400 -0.079 0.000 0.837 119 E CB 0.665 30.288 29.700 -0.127 0.000 1.183 119 E HN 0.035 nan 8.360 nan 0.000 0.403 120 P HA 0.030 nan 4.420 nan 0.000 0.251 120 P C -0.184 177.090 177.300 -0.044 0.000 1.624 120 P CA 0.329 63.406 63.100 -0.039 0.000 0.907 120 P CB -0.081 31.604 31.700 -0.025 0.000 1.867 121 V N 0.047 119.918 119.914 -0.072 0.000 2.864 121 V HA 0.436 4.556 4.120 -0.000 0.000 0.314 121 V C -0.278 175.803 176.094 -0.021 0.000 1.073 121 V CA -0.640 61.617 62.300 -0.071 0.000 0.956 121 V CB 2.542 34.217 31.823 -0.246 0.000 1.023 121 V HN 0.090 nan 8.190 nan 0.000 0.435 122 S N 2.901 118.628 115.700 0.044 0.000 2.462 122 S HA 0.449 4.919 4.470 -0.000 0.000 0.294 122 S C -0.120 174.548 174.600 0.114 0.000 1.144 122 S CA -0.258 57.979 58.200 0.062 0.000 1.088 122 S CB 1.319 64.554 63.200 0.060 0.000 1.009 122 S HN 1.144 nan 8.310 nan 0.000 0.484 123 S N 2.904 118.667 115.700 0.106 0.000 2.568 123 S HA 0.429 4.899 4.470 -0.000 0.000 0.282 123 S C 0.005 174.680 174.600 0.126 0.000 1.338 123 S CA -0.350 57.929 58.200 0.132 0.000 1.045 123 S CB 0.821 64.148 63.200 0.212 0.000 0.873 123 S HN 0.520 nan 8.310 nan 0.000 0.516 124 S N 1.682 117.382 115.700 0.001 0.000 2.566 124 S HA 0.671 5.141 4.470 -0.000 0.000 0.273 124 S C -1.790 172.701 174.600 -0.181 0.000 1.157 124 S CA -0.724 57.480 58.200 0.007 0.000 0.938 124 S CB 0.270 63.450 63.200 -0.033 0.000 1.087 124 S HN 0.623 nan 8.310 nan 0.000 0.474 125 F N 2.174 122.160 119.950 0.060 0.000 2.551 125 F HA 0.749 5.276 4.527 -0.000 0.000 0.316 125 F C 0.389 176.217 175.800 0.047 0.000 1.089 125 F CA -0.666 57.373 58.000 0.065 0.000 0.915 125 F CB 2.039 41.094 39.000 0.093 0.000 1.186 125 F HN 0.673 nan 8.300 nan 0.000 0.456 126 A N 2.498 125.440 122.820 0.203 0.000 2.290 126 A HA 0.736 5.056 4.320 -0.000 0.000 0.310 126 A C -0.907 176.760 177.584 0.139 0.000 1.202 126 A CA -0.577 51.532 52.037 0.120 0.000 0.837 126 A CB 0.601 19.639 19.000 0.062 0.000 1.139 126 A HN 0.536 nan 8.150 nan 0.000 0.509 127 V N 2.707 122.680 119.914 0.099 0.000 2.481 127 V HA 0.640 4.760 4.120 -0.000 0.000 0.286 127 V C 0.400 176.528 176.094 0.057 0.000 1.042 127 V CA -0.449 61.900 62.300 0.082 0.000 0.928 127 V CB 1.309 33.166 31.823 0.058 0.000 0.986 127 V HN 0.936 nan 8.190 nan 0.000 0.462 128 R N 2.846 123.379 120.500 0.055 0.000 2.518 128 R HA 0.298 4.638 4.340 -0.000 0.000 0.287 128 R C -0.872 175.449 176.300 0.035 0.000 1.135 128 R CA -0.785 55.338 56.100 0.038 0.000 0.967 128 R CB 1.186 31.508 30.300 0.037 0.000 1.212 128 R HN 0.506 nan 8.270 nan 0.000 0.422 129 K N 3.569 123.980 120.400 0.019 0.000 2.171 129 K HA 0.109 4.429 4.320 -0.000 0.000 0.274 129 K C -0.611 176.000 176.600 0.017 0.000 1.110 129 K CA -0.299 55.995 56.287 0.011 0.000 0.952 129 K CB 0.436 32.933 32.500 -0.005 0.000 1.309 129 K HN 0.328 nan 8.250 nan 0.000 0.414 130 R N 2.963 123.481 120.500 0.030 0.000 2.391 130 R HA 0.248 4.588 4.340 -0.000 0.000 0.310 130 R C -0.793 175.522 176.300 0.026 0.000 1.174 130 R CA -0.754 55.361 56.100 0.024 0.000 1.118 130 R CB -0.361 29.955 30.300 0.026 0.000 1.134 130 R HN 0.545 nan 8.270 nan 0.000 0.524 131 A N 3.959 126.788 122.820 0.016 0.000 2.550 131 A HA -0.065 4.255 4.320 -0.000 0.000 0.273 131 A C 0.607 178.202 177.584 0.018 0.000 1.017 131 A CA 1.288 53.332 52.037 0.012 0.000 0.910 131 A CB -0.454 18.550 19.000 0.006 0.000 0.891 131 A HN 0.991 nan 8.150 nan 0.000 0.507 132 N N -0.323 118.393 118.700 0.026 0.000 2.471 132 N HA -0.119 4.621 4.740 -0.000 0.000 0.159 132 N C -0.683 174.868 175.510 0.068 0.000 1.660 132 N CA 0.932 54.003 53.050 0.036 0.000 3.283 132 N CB -0.414 38.091 38.487 0.030 0.000 1.504 132 N HN 0.988 nan 8.380 nan 0.000 1.129 133 D N 0.043 120.494 120.400 0.085 0.000 2.738 133 D HA 0.326 4.966 4.640 -0.000 0.000 0.308 133 D C -1.120 175.261 176.300 0.134 0.000 1.311 133 D CA -0.348 53.761 54.000 0.182 0.000 0.799 133 D CB 0.677 41.587 40.800 0.183 0.000 1.332 133 D HN 0.049 nan 8.370 nan 0.000 0.441 134 I N 0.629 121.356 120.570 0.262 0.000 2.389 134 I HA 0.611 4.781 4.170 -0.000 0.000 0.288 134 I C 0.230 176.487 176.117 0.234 0.000 0.999 134 I CA -0.714 60.687 61.300 0.168 0.000 1.129 134 I CB 1.550 39.551 38.000 0.001 0.000 1.288 134 I HN 0.610 nan 8.210 nan 0.000 0.444 135 A N 7.742 130.636 122.820 0.125 0.000 2.302 135 A HA 0.820 5.140 4.320 -0.000 0.000 0.285 135 A C -0.644 177.015 177.584 0.124 0.000 1.105 135 A CA -0.352 51.749 52.037 0.107 0.000 0.816 135 A CB 0.597 19.637 19.000 0.066 0.000 1.067 135 A HN 0.702 nan 8.150 nan 0.000 0.489 136 L N 1.822 123.143 121.223 0.162 0.000 2.376 136 L HA 0.446 4.786 4.340 -0.000 0.000 0.275 136 L C -0.040 177.062 176.870 0.386 0.000 0.987 136 L CA -0.434 54.549 54.840 0.237 0.000 0.828 136 L CB 1.804 43.924 42.059 0.102 0.000 1.249 136 L HN 0.741 nan 8.230 nan 0.000 0.409 137 K N 2.731 123.330 120.400 0.330 0.000 2.265 137 K HA 0.314 4.634 4.320 -0.000 0.000 0.267 137 K C -0.669 176.045 176.600 0.189 0.000 0.994 137 K CA -0.465 55.957 56.287 0.225 0.000 0.860 137 K CB 1.674 34.223 32.500 0.082 0.000 1.099 137 K HN 0.684 nan 8.250 nan 0.000 0.448 138 C N 4.790 124.144 119.300 0.091 0.000 2.653 138 C HA 0.103 4.563 4.460 -0.000 0.000 0.421 138 C C 1.705 176.548 174.990 -0.246 0.000 1.334 138 C CA -0.154 58.651 59.018 -0.355 0.000 1.885 138 C CB -0.209 27.420 27.740 -0.184 0.000 2.645 138 C HN 1.060 nan 8.230 nan 0.000 0.601 139 K N 3.508 123.684 120.400 -0.373 0.000 2.365 139 K HA -0.061 4.259 4.320 -0.000 0.000 0.199 139 K C 0.647 176.938 176.600 -0.516 0.000 1.045 139 K CA 1.909 57.953 56.287 -0.405 0.000 0.962 139 K CB -0.212 32.003 32.500 -0.475 0.000 0.759 139 K HN 0.832 nan 8.250 nan 0.000 0.469 140 Y N 0.265 120.474 120.300 -0.153 0.000 2.222 140 Y HA 0.003 4.553 4.550 -0.000 0.000 0.290 140 Y C 2.710 178.566 175.900 -0.073 0.000 1.123 140 Y CA 0.684 58.720 58.100 -0.107 0.000 1.120 140 Y CB -0.550 37.835 38.460 -0.125 0.000 1.060 140 Y HN 0.365 nan 8.280 nan 0.000 0.508 141 C N -0.409 118.953 119.300 0.103 0.000 2.514 141 C HA 0.174 4.634 4.460 -0.000 0.000 0.271 141 C C 0.882 175.889 174.990 0.028 0.000 1.399 141 C CA 0.141 59.202 59.018 0.072 0.000 1.765 141 C CB -1.076 26.726 27.740 0.103 0.000 1.893 141 C HN 0.672 nan 8.230 nan 0.000 0.531 142 E N -0.586 119.611 120.200 -0.004 0.000 2.868 142 E HA -0.203 4.147 4.350 -0.000 0.000 0.278 142 E C -0.402 176.173 176.600 -0.042 0.000 1.009 142 E CA 0.639 57.019 56.400 -0.032 0.000 0.856 142 E CB -1.050 28.627 29.700 -0.039 0.000 1.428 142 E HN 0.634 nan 8.360 nan 0.000 0.423 143 K N 1.384 121.770 120.400 -0.024 0.000 2.201 143 K HA 0.276 4.596 4.320 -0.000 0.000 0.278 143 K C -0.473 175.922 176.600 -0.343 0.000 1.027 143 K CA -0.190 55.981 56.287 -0.192 0.000 0.909 143 K CB 1.100 33.553 32.500 -0.077 0.000 1.062 143 K HN 0.122 nan 8.250 nan 0.000 0.465 144 E N 3.296 123.218 120.200 -0.462 0.000 2.174 144 E HA 0.321 4.671 4.350 -0.000 0.000 0.282 144 E C -1.068 175.201 176.600 -0.552 0.000 0.992 144 E CA -0.434 55.770 56.400 -0.326 0.000 0.803 144 E CB 0.483 30.090 29.700 -0.154 0.000 1.090 144 E HN 0.336 nan 8.360 nan 0.000 0.396 145 F N 0.919 120.915 119.950 0.077 0.000 2.603 145 F HA 0.284 4.811 4.527 -0.000 0.000 0.317 145 F C 0.473 176.262 175.800 -0.018 0.000 1.066 145 F CA -1.095 56.922 58.000 0.028 0.000 0.941 145 F CB 1.524 40.541 39.000 0.029 0.000 1.291 145 F HN 0.320 nan 8.300 nan 0.000 0.472 146 S N 0.162 115.935 115.700 0.121 0.000 2.593 146 S HA 0.065 4.535 4.470 -0.000 0.000 0.269 146 S C 1.070 175.577 174.600 -0.155 0.000 1.334 146 S CA -0.297 57.878 58.200 -0.042 0.000 1.015 146 S CB 0.377 63.495 63.200 -0.137 0.000 0.912 146 S HN 0.860 nan 8.310 nan 0.000 0.541 147 H N 1.902 120.968 119.070 -0.006 0.000 2.489 147 H HA -0.062 4.494 4.556 -0.000 0.000 0.293 147 H C 1.208 176.493 175.328 -0.072 0.000 1.066 147 H CA 1.703 57.713 56.048 -0.063 0.000 1.305 147 H CB -0.847 28.861 29.762 -0.089 0.000 1.386 147 H HN 0.741 nan 8.280 nan 0.000 0.551 148 N N 0.548 118.812 118.700 -0.727 0.000 2.106 148 N HA -0.089 4.651 4.740 -0.000 0.000 0.188 148 N C 2.079 177.482 175.510 -0.177 0.000 1.029 148 N CA 1.318 54.162 53.050 -0.343 0.000 0.848 148 N CB 0.150 38.462 38.487 -0.290 0.000 1.007 148 N HN 0.031 nan 8.380 nan 0.000 0.423 149 V N 0.549 120.376 119.914 -0.146 0.000 2.407 149 V HA -0.167 3.953 4.120 -0.000 0.000 0.248 149 V C 2.011 178.021 176.094 -0.139 0.000 1.055 149 V CA 1.264 63.506 62.300 -0.097 0.000 1.049 149 V CB -0.298 31.509 31.823 -0.027 0.000 0.662 149 V HN 0.181 nan 8.190 nan 0.000 0.455 150 V N -0.991 118.823 119.914 -0.168 0.000 2.488 150 V HA -0.100 4.020 4.120 -0.000 0.000 0.246 150 V C 2.233 178.239 176.094 -0.147 0.000 1.046 150 V CA 1.019 63.186 62.300 -0.222 0.000 1.053 150 V CB -0.410 31.212 31.823 -0.336 0.000 0.679 150 V HN 0.359 nan 8.190 nan 0.000 0.458 151 L N 0.287 121.447 121.223 -0.105 0.000 2.291 151 L HA 0.062 4.401 4.340 -0.000 0.000 0.214 151 L C 2.558 179.420 176.870 -0.014 0.000 1.120 151 L CA 1.914 56.730 54.840 -0.039 0.000 0.799 151 L CB -1.451 40.590 42.059 -0.029 0.000 0.925 151 L HN 0.356 nan 8.230 nan 0.000 0.446 152 A N -0.360 122.436 122.820 -0.039 0.000 1.841 152 A HA -0.097 4.223 4.320 -0.000 0.000 0.214 152 A C 0.961 178.528 177.584 -0.029 0.000 1.195 152 A CA 1.623 53.644 52.037 -0.026 0.000 0.611 152 A CB -0.195 18.782 19.000 -0.038 0.000 0.835 152 A HN 0.578 nan 8.150 nan 0.000 0.443 153 N N 0.000 118.667 118.700 -0.056 0.000 1.763 153 N HA 0.000 4.740 4.740 -0.000 0.000 0.220 153 N CA 0.000 53.016 53.050 -0.057 0.000 0.885 153 N CB 0.000 38.467 38.487 -0.033 0.000 1.341 153 N HN 0.000 nan 8.380 nan 0.000 0.667