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 3iim_1_A DATA FIRST_RESID -1 DATA SEQUENCE EFMLLPNILL TGTPGVGKTT LGKELASKSG LKYINVGDLA REEQLYDGYD DATA SEQUENCE EEYDCPILDE DRVVDELDNQ MREGGVIVDY HGCDFFPERW FHIVFVLRTD DATA SEQUENCE TNVLYERLET RGYNEKKLTD NIQCEIFQVL YEEATASYKE EIVHQLPSNK DATA SEQUENCE PEELENNVDQ ILKWIEQWIK DHNS 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 E HA 0.000 nan 4.350 nan 0.000 0.291 -1 E C 0.000 176.292 176.600 -0.513 0.000 1.382 -1 E CA 0.000 56.195 56.400 -0.341 0.000 0.976 -1 E CB 0.000 29.567 29.700 -0.222 0.000 0.812 0 F N 3.461 123.417 119.950 0.010 0.000 2.530 0 F HA 0.411 4.937 4.527 -0.002 0.000 0.318 0 F C 0.244 176.056 175.800 0.019 0.000 1.356 0 F CA -0.357 57.651 58.000 0.013 0.000 1.135 0 F CB 0.526 39.531 39.000 0.009 0.000 1.315 0 F HN 0.152 nan 8.300 nan 0.000 0.549 1 M N 1.374 121.045 119.600 0.118 0.000 2.436 1 M HA 0.375 4.853 4.480 -0.002 0.000 0.331 1 M C -0.542 175.827 176.300 0.115 0.000 1.135 1 M CA -1.080 54.283 55.300 0.105 0.000 0.987 1 M CB 1.902 34.547 32.600 0.075 0.000 1.687 1 M HN 0.003 nan 8.290 nan 0.000 0.445 2 L N 3.713 125.020 121.223 0.140 0.000 2.410 2 L HA 0.358 4.697 4.340 -0.002 0.000 0.273 2 L C -0.341 176.712 176.870 0.305 0.000 1.152 2 L CA 0.590 55.552 54.840 0.203 0.000 0.855 2 L CB -0.066 42.115 42.059 0.203 0.000 1.129 2 L HN 0.526 nan 8.230 nan 0.000 0.463 3 L N 5.782 127.121 121.223 0.192 0.000 2.370 3 L HA 0.628 4.967 4.340 -0.002 0.000 0.266 3 L C -2.232 174.402 176.870 -0.394 0.000 1.002 3 L CA -1.848 53.006 54.840 0.024 0.000 0.818 3 L CB 2.336 44.385 42.059 -0.016 0.000 1.325 3 L HN 0.445 nan 8.230 nan 0.000 0.418 4 P HA 0.224 nan 4.420 nan 0.000 0.278 4 P C -1.474 175.648 177.300 -0.295 0.000 1.258 4 P CA -0.611 61.735 63.100 -1.257 0.000 0.811 4 P CB 0.891 31.689 31.700 -1.504 0.000 1.063 5 N N 0.675 119.455 118.700 0.134 0.000 2.361 5 N HA 0.506 5.245 4.740 -0.002 0.000 0.302 5 N C -0.449 175.199 175.510 0.231 0.000 1.074 5 N CA -0.395 52.733 53.050 0.129 0.000 0.850 5 N CB 1.230 39.708 38.487 -0.015 0.000 1.228 5 N HN 0.348 nan 8.380 nan 0.000 0.491 6 I N 1.550 122.238 120.570 0.197 0.000 2.498 6 I HA 0.294 4.463 4.170 -0.002 0.000 0.290 6 I C -0.883 175.168 176.117 -0.111 0.000 1.032 6 I CA -0.952 60.376 61.300 0.046 0.000 1.073 6 I CB 2.235 40.272 38.000 0.061 0.000 1.251 6 I HN 0.165 nan 8.210 nan 0.000 0.426 7 L N 7.633 128.521 121.223 -0.558 0.000 2.296 7 L HA 0.572 4.911 4.340 -0.002 0.000 0.286 7 L C -1.200 175.476 176.870 -0.323 0.000 1.023 7 L CA -0.148 54.182 54.840 -0.849 0.000 0.812 7 L CB 1.132 42.163 42.059 -1.713 0.000 1.223 7 L HN 0.427 nan 8.230 nan 0.000 0.421 8 L N 5.427 126.566 121.223 -0.140 0.000 2.298 8 L HA 0.587 4.926 4.340 -0.002 0.000 0.284 8 L C 0.147 177.030 176.870 0.021 0.000 1.013 8 L CA -0.204 54.642 54.840 0.010 0.000 0.824 8 L CB 1.470 43.572 42.059 0.072 0.000 1.221 8 L HN 0.680 nan 8.230 nan 0.000 0.418 9 T N 1.549 116.121 114.554 0.031 0.000 2.831 9 T HA 0.937 5.286 4.350 -0.002 0.000 0.287 9 T C -0.464 174.281 174.700 0.074 0.000 1.070 9 T CA 0.063 62.200 62.100 0.062 0.000 1.010 9 T CB 2.087 70.990 68.868 0.058 0.000 1.264 9 T HN 0.931 nan 8.240 nan 0.000 0.532 10 G N 0.704 109.551 108.800 0.079 0.000 2.334 10 G HA2 0.213 4.172 3.960 -0.002 0.000 0.566 10 G HA3 0.213 4.172 3.960 -0.002 0.000 0.566 10 G C -0.569 174.367 174.900 0.060 0.000 1.413 10 G CA -0.373 44.770 45.100 0.071 0.000 0.993 10 G HN 0.843 nan 8.290 nan 0.000 0.642 11 T N 2.826 117.401 114.554 0.035 0.000 2.946 11 T HA 0.372 4.721 4.350 -0.002 0.000 0.312 11 T C -2.025 172.666 174.700 -0.014 0.000 1.066 11 T CA 0.301 62.400 62.100 -0.002 0.000 1.138 11 T CB 0.615 69.475 68.868 -0.014 0.000 1.014 11 T HN 0.445 nan 8.240 nan 0.000 0.544 12 P HA 0.167 nan 4.420 nan 0.000 0.264 12 P C 1.072 178.347 177.300 -0.043 0.000 1.183 12 P CA 1.073 64.139 63.100 -0.056 0.000 0.763 12 P CB 0.176 31.806 31.700 -0.117 0.000 0.807 13 G N 1.464 110.242 108.800 -0.037 0.000 2.213 13 G HA2 -0.303 3.656 3.960 -0.002 0.000 0.236 13 G HA3 -0.303 3.656 3.960 -0.002 0.000 0.236 13 G C 0.869 175.742 174.900 -0.045 0.000 0.991 13 G CA 0.268 45.325 45.100 -0.071 0.000 0.629 13 G HN 0.520 nan 8.290 nan 0.000 0.517 14 V N -1.766 118.136 119.914 -0.019 0.000 2.809 14 V HA 0.489 4.608 4.120 -0.002 0.000 0.256 14 V C 1.963 178.049 176.094 -0.015 0.000 1.080 14 V CA 2.066 64.358 62.300 -0.014 0.000 1.102 14 V CB -0.285 31.538 31.823 0.000 0.000 0.705 14 V HN 2.297 nan 8.190 nan 0.000 0.475 15 G N -0.231 108.565 108.800 -0.007 0.000 2.155 15 G HA2 -0.162 3.797 3.960 -0.002 0.000 0.130 15 G HA3 -0.162 3.797 3.960 -0.002 0.000 0.130 15 G C 0.519 175.418 174.900 -0.002 0.000 1.027 15 G CA 0.179 45.271 45.100 -0.014 0.000 0.705 15 G HN 0.452 nan 8.290 nan 0.000 0.496 16 K N -0.053 120.368 120.400 0.034 0.000 2.026 16 K HA -0.060 4.259 4.320 -0.002 0.000 0.208 16 K C 2.517 179.163 176.600 0.077 0.000 1.048 16 K CA 1.917 58.245 56.287 0.067 0.000 0.929 16 K CB -0.267 32.302 32.500 0.115 0.000 0.713 16 K HN 0.291 nan 8.250 nan 0.000 0.439 17 T N 0.736 115.340 114.554 0.083 0.000 2.777 17 T HA -0.111 4.238 4.350 -0.002 0.000 0.266 17 T C 1.970 176.595 174.700 -0.125 0.000 1.040 17 T CA 1.722 63.849 62.100 0.046 0.000 1.141 17 T CB -0.373 68.558 68.868 0.104 0.000 0.868 17 T HN 0.269 nan 8.240 nan 0.000 0.444 18 T N 2.528 117.037 114.554 -0.076 0.000 2.684 18 T HA -0.082 4.267 4.350 -0.002 0.000 0.267 18 T C 1.890 176.513 174.700 -0.127 0.000 1.036 18 T CA 1.077 63.117 62.100 -0.100 0.000 1.148 18 T CB -0.494 68.335 68.868 -0.065 0.000 0.863 18 T HN 0.119 nan 8.240 nan 0.000 0.436 19 L N 1.335 122.498 121.223 -0.100 0.000 2.027 19 L HA 0.162 4.500 4.340 -0.002 0.000 0.206 19 L C 2.597 179.392 176.870 -0.125 0.000 1.074 19 L CA 2.091 56.868 54.840 -0.105 0.000 0.745 19 L CB -1.270 40.736 42.059 -0.090 0.000 0.898 19 L HN 0.285 nan 8.230 nan 0.000 0.433 20 G N -0.764 107.960 108.800 -0.126 0.000 2.418 20 G HA2 -0.264 3.694 3.960 -0.002 0.000 0.217 20 G HA3 -0.264 3.694 3.960 -0.002 0.000 0.217 20 G C 1.698 176.356 174.900 -0.404 0.000 1.158 20 G CA 0.847 45.874 45.100 -0.121 0.000 0.771 20 G HN 0.414 nan 8.290 nan 0.000 0.545 21 K N -0.031 119.977 120.400 -0.653 0.000 2.097 21 K HA -0.009 4.310 4.320 -0.002 0.000 0.205 21 K C 2.349 178.806 176.600 -0.238 0.000 1.050 21 K CA 1.024 56.988 56.287 -0.539 0.000 0.938 21 K CB -0.082 32.135 32.500 -0.471 0.000 0.718 21 K HN 0.374 nan 8.250 nan 0.000 0.442 22 E N 0.981 121.071 120.200 -0.183 0.000 2.072 22 E HA -0.120 4.229 4.350 -0.002 0.000 0.190 22 E C 2.025 178.577 176.600 -0.080 0.000 0.982 22 E CA 0.585 56.919 56.400 -0.110 0.000 0.803 22 E CB 0.097 29.740 29.700 -0.096 0.000 0.755 22 E HN 0.184 nan 8.360 nan 0.000 0.453 23 L N 0.398 121.574 121.223 -0.079 0.000 2.042 23 L HA -0.235 4.104 4.340 -0.002 0.000 0.210 23 L C 2.623 179.486 176.870 -0.011 0.000 1.076 23 L CA 1.242 56.059 54.840 -0.038 0.000 0.749 23 L CB -0.497 41.547 42.059 -0.024 0.000 0.893 23 L HN 0.206 nan 8.230 nan 0.000 0.432 24 A N -0.716 122.097 122.820 -0.012 0.000 1.877 24 A HA -0.204 4.115 4.320 -0.002 0.000 0.216 24 A C 2.485 180.070 177.584 0.001 0.000 1.186 24 A CA 2.115 54.165 52.037 0.022 0.000 0.620 24 A CB -0.678 18.359 19.000 0.061 0.000 0.822 24 A HN 0.389 nan 8.150 nan 0.000 0.443 25 S N -0.245 115.441 115.700 -0.024 0.000 2.383 25 S HA -0.137 4.332 4.470 -0.002 0.000 0.229 25 S C 1.723 176.315 174.600 -0.014 0.000 1.030 25 S CA 1.761 59.948 58.200 -0.021 0.000 1.002 25 S CB -0.185 62.993 63.200 -0.036 0.000 0.829 25 S HN 0.644 nan 8.310 nan 0.000 0.467 26 K N 0.782 121.173 120.400 -0.015 0.000 2.374 26 K HA 0.156 4.475 4.320 -0.002 0.000 0.196 26 K C 1.608 178.209 176.600 0.003 0.000 1.023 26 K CA 0.647 56.928 56.287 -0.009 0.000 1.103 26 K CB 0.350 32.841 32.500 -0.015 0.000 0.848 26 K HN 0.410 nan 8.250 nan 0.000 0.528 27 S N -1.937 113.768 115.700 0.008 0.000 2.628 27 S HA 0.189 4.658 4.470 -0.002 0.000 0.246 27 S C 1.429 176.037 174.600 0.014 0.000 1.062 27 S CA 0.285 58.496 58.200 0.018 0.000 1.028 27 S CB 0.803 64.023 63.200 0.033 0.000 0.985 27 S HN 0.266 nan 8.310 nan 0.000 0.551 28 G N 1.215 110.021 108.800 0.010 0.000 2.184 28 G HA2 -0.230 3.729 3.960 -0.002 0.000 0.264 28 G HA3 -0.230 3.729 3.960 -0.002 0.000 0.264 28 G C -0.093 174.811 174.900 0.007 0.000 0.975 28 G CA 0.497 45.600 45.100 0.005 0.000 0.642 28 G HN 0.513 nan 8.290 nan 0.000 0.536 29 L N 0.567 121.800 121.223 0.017 0.000 2.464 29 L HA 0.459 4.798 4.340 -0.002 0.000 0.264 29 L C 0.795 177.683 176.870 0.029 0.000 1.199 29 L CA -0.083 54.767 54.840 0.016 0.000 0.818 29 L CB 0.497 42.572 42.059 0.027 0.000 1.102 29 L HN -0.025 nan 8.230 nan 0.000 0.473 30 K N 2.173 122.581 120.400 0.012 0.000 2.276 30 K HA 0.168 4.487 4.320 -0.002 0.000 0.283 30 K C -0.845 175.790 176.600 0.058 0.000 1.044 30 K CA -0.194 56.105 56.287 0.021 0.000 0.944 30 K CB 0.476 32.957 32.500 -0.031 0.000 1.012 30 K HN 0.473 nan 8.250 nan 0.000 0.472 31 Y N 3.181 123.467 120.300 -0.024 0.000 2.320 31 Y HA 0.452 5.002 4.550 -0.001 0.000 0.334 31 Y C -0.533 175.359 175.900 -0.013 0.000 1.055 31 Y CA -0.657 57.435 58.100 -0.014 0.000 1.143 31 Y CB 0.748 39.206 38.460 -0.005 0.000 1.193 31 Y HN 0.480 nan 8.280 nan 0.000 0.477 32 I N 6.962 127.067 120.570 -0.775 0.000 2.439 32 I HA 0.176 4.345 4.170 -0.002 0.000 0.285 32 I C -0.794 174.839 176.117 -0.808 0.000 1.021 32 I CA -0.814 60.096 61.300 -0.650 0.000 1.091 32 I CB 1.386 39.197 38.000 -0.315 0.000 1.242 32 I HN 0.662 nan 8.210 nan 0.000 0.439 33 N N 5.805 124.104 118.700 -0.670 0.000 2.406 33 N HA 0.129 4.868 4.740 -0.002 0.000 0.251 33 N C 0.756 176.231 175.510 -0.058 0.000 1.069 33 N CA -0.007 52.904 53.050 -0.231 0.000 0.947 33 N CB 1.872 40.380 38.487 0.036 0.000 1.111 33 N HN 0.388 nan 8.380 nan 0.000 0.497 34 V N 4.016 123.944 119.914 0.023 0.000 2.343 34 V HA -0.159 3.960 4.120 -0.002 0.000 0.247 34 V C 2.353 178.435 176.094 -0.020 0.000 1.051 34 V CA 2.244 64.528 62.300 -0.027 0.000 1.036 34 V CB -0.838 30.906 31.823 -0.131 0.000 0.654 34 V HN 0.799 nan 8.190 nan 0.000 0.451 35 G N -0.199 108.696 108.800 0.157 0.000 2.446 35 G HA2 -0.267 3.692 3.960 -0.002 0.000 0.217 35 G HA3 -0.267 3.692 3.960 -0.002 0.000 0.217 35 G C 1.235 176.229 174.900 0.157 0.000 1.168 35 G CA 1.116 46.354 45.100 0.230 0.000 0.771 35 G HN 0.505 nan 8.290 nan 0.000 0.551 36 D N 0.061 120.537 120.400 0.127 0.000 2.117 36 D HA -0.087 4.551 4.640 -0.002 0.000 0.197 36 D C 2.387 178.710 176.300 0.039 0.000 0.987 36 D CA 0.589 54.646 54.000 0.094 0.000 0.829 36 D CB -0.397 40.458 40.800 0.092 0.000 0.961 36 D HN 0.262 nan 8.370 nan 0.000 0.460 37 L N 0.887 122.108 121.223 -0.004 0.000 2.046 37 L HA -0.085 4.254 4.340 -0.002 0.000 0.208 37 L C 2.100 178.921 176.870 -0.081 0.000 1.077 37 L CA 1.862 56.677 54.840 -0.042 0.000 0.747 37 L CB -0.675 41.349 42.059 -0.058 0.000 0.896 37 L HN -0.019 nan 8.230 nan 0.000 0.432 38 A N -0.438 122.313 122.820 -0.116 0.000 1.933 38 A HA -0.256 4.063 4.320 -0.002 0.000 0.218 38 A C 2.520 179.870 177.584 -0.390 0.000 1.175 38 A CA 1.866 53.723 52.037 -0.299 0.000 0.628 38 A CB -0.644 18.175 19.000 -0.302 0.000 0.814 38 A HN 0.532 nan 8.150 nan 0.000 0.444 39 R N -0.602 119.861 120.500 -0.062 0.000 2.066 39 R HA -0.112 4.226 4.340 -0.002 0.000 0.232 39 R C 2.031 178.358 176.300 0.044 0.000 1.131 39 R CA 1.494 57.665 56.100 0.119 0.000 0.955 39 R CB -0.165 30.252 30.300 0.195 0.000 0.851 39 R HN 0.442 nan 8.270 nan 0.000 0.432 40 E N 0.416 120.622 120.200 0.010 0.000 2.072 40 E HA -0.149 4.200 4.350 -0.002 0.000 0.191 40 E C 1.383 177.973 176.600 -0.017 0.000 0.985 40 E CA 1.062 57.466 56.400 0.008 0.000 0.801 40 E CB 0.094 29.797 29.700 0.005 0.000 0.750 40 E HN 0.377 nan 8.360 nan 0.000 0.452 41 E N 0.315 120.479 120.200 -0.060 0.000 2.474 41 E HA 0.036 4.385 4.350 -0.002 0.000 0.195 41 E C -0.242 176.298 176.600 -0.100 0.000 1.039 41 E CA -0.075 56.285 56.400 -0.068 0.000 0.881 41 E CB 0.268 29.926 29.700 -0.070 0.000 0.970 41 E HN 0.236 nan 8.360 nan 0.000 0.486 42 Q N 0.215 119.929 119.800 -0.143 0.000 2.460 42 Q HA -0.174 4.165 4.340 -0.002 0.000 0.311 42 Q C -0.465 175.378 176.000 -0.262 0.000 1.396 42 Q CA 0.263 55.978 55.803 -0.146 0.000 0.838 42 Q CB -2.120 26.624 28.738 0.011 0.000 1.140 42 Q HN 0.257 nan 8.270 nan 0.000 0.415 43 L N 1.287 122.198 121.223 -0.520 0.000 2.598 43 L HA 0.367 4.706 4.340 -0.002 0.000 0.241 43 L C -0.540 176.061 176.870 -0.449 0.000 1.244 43 L CA -0.291 54.325 54.840 -0.373 0.000 1.198 43 L CB -0.298 41.598 42.059 -0.273 0.000 1.448 43 L HN 0.133 nan 8.230 nan 0.000 0.406 44 Y N -0.441 119.862 120.300 0.005 0.000 2.499 44 Y HA 0.558 5.107 4.550 -0.002 0.000 0.347 44 Y C -0.278 175.629 175.900 0.010 0.000 0.987 44 Y CA -1.580 56.526 58.100 0.010 0.000 1.044 44 Y CB 1.916 40.398 38.460 0.037 0.000 1.245 44 Y HN 0.105 nan 8.280 nan 0.000 0.461 45 D N 1.275 121.783 120.400 0.180 0.000 2.479 45 D HA 0.499 5.138 4.640 -0.002 0.000 0.246 45 D C -0.117 176.238 176.300 0.093 0.000 1.336 45 D CA 0.584 54.647 54.000 0.104 0.000 0.967 45 D CB 1.110 41.940 40.800 0.049 0.000 1.275 45 D HN 0.923 nan 8.370 nan 0.000 0.577 46 G N 2.110 110.970 108.800 0.100 0.000 2.746 46 G HA2 -0.028 3.931 3.960 -0.002 0.000 0.685 46 G HA3 -0.028 3.931 3.960 -0.002 0.000 0.685 46 G C -1.669 173.321 174.900 0.150 0.000 1.350 46 G CA -0.637 44.524 45.100 0.103 0.000 0.837 46 G HN 0.522 nan 8.290 nan 0.000 0.564 47 Y N 0.865 121.164 120.300 -0.002 0.000 2.442 47 Y HA 0.583 5.132 4.550 -0.002 0.000 0.344 47 Y C -0.455 175.445 175.900 0.000 0.000 0.976 47 Y CA -0.921 57.171 58.100 -0.013 0.000 1.040 47 Y CB 2.057 40.501 38.460 -0.026 0.000 1.228 47 Y HN 0.679 nan 8.280 nan 0.000 0.451 48 D N 4.882 124.992 120.400 -0.483 0.000 2.295 48 D HA 0.102 4.740 4.640 -0.002 0.000 0.248 48 D C 0.316 176.354 176.300 -0.435 0.000 1.154 48 D CA 0.204 54.012 54.000 -0.321 0.000 0.857 48 D CB 1.251 41.962 40.800 -0.148 0.000 1.117 48 D HN 0.869 nan 8.370 nan 0.000 0.468 49 E N 2.535 122.640 120.200 -0.157 0.000 2.072 49 E HA -0.154 4.195 4.350 -0.002 0.000 0.190 49 E C 1.322 177.859 176.600 -0.105 0.000 0.982 49 E CA 0.616 56.993 56.400 -0.038 0.000 0.803 49 E CB 0.360 30.067 29.700 0.012 0.000 0.755 49 E HN 0.611 nan 8.360 nan 0.000 0.453 50 E N 0.006 120.078 120.200 -0.214 0.000 2.112 50 E HA -0.136 4.213 4.350 -0.002 0.000 0.190 50 E C 1.356 177.797 176.600 -0.265 0.000 0.979 50 E CA 0.739 56.969 56.400 -0.283 0.000 0.814 50 E CB 0.153 29.584 29.700 -0.448 0.000 0.762 50 E HN 0.261 nan 8.360 nan 0.000 0.460 51 Y N 0.801 121.019 120.300 -0.137 0.000 2.523 51 Y HA 0.078 4.627 4.550 -0.002 0.000 0.279 51 Y C 0.034 175.817 175.900 -0.195 0.000 1.139 51 Y CA 0.174 58.181 58.100 -0.156 0.000 1.296 51 Y CB 0.276 38.641 38.460 -0.158 0.000 1.045 51 Y HN -0.080 nan 8.280 nan 0.000 0.538 52 D N 0.349 120.670 120.400 -0.131 0.000 2.927 52 D HA -0.167 4.472 4.640 -0.002 0.000 0.236 52 D C -0.782 175.383 176.300 -0.225 0.000 1.163 52 D CA 1.013 54.917 54.000 -0.160 0.000 0.801 52 D CB -1.209 39.620 40.800 0.048 0.000 0.975 52 D HN 0.416 nan 8.370 nan 0.000 0.413 53 C N -1.089 117.854 119.300 -0.594 0.000 3.090 53 C HA 0.705 5.163 4.460 -0.002 0.000 0.347 53 C C -2.745 171.988 174.990 -0.429 0.000 1.147 53 C CA -1.720 57.106 59.018 -0.320 0.000 1.305 53 C CB 2.155 29.800 27.740 -0.158 0.000 1.692 53 C HN 0.159 nan 8.230 nan 0.000 0.506 54 P HA 0.277 nan 4.420 nan 0.000 0.269 54 P C -0.589 176.668 177.300 -0.071 0.000 1.209 54 P CA 0.423 63.459 63.100 -0.106 0.000 0.776 54 P CB 0.619 32.028 31.700 -0.484 0.000 0.876 55 I N 2.937 123.526 120.570 0.031 0.000 2.352 55 I HA 0.094 4.263 4.170 -0.002 0.000 0.290 55 I C 1.058 177.282 176.117 0.178 0.000 1.036 55 I CA -0.991 60.353 61.300 0.073 0.000 1.336 55 I CB 0.623 38.645 38.000 0.036 0.000 1.407 55 I HN 0.237 nan 8.210 nan 0.000 0.497 56 L N 6.814 128.136 121.223 0.164 0.000 2.540 56 L HA -0.022 4.317 4.340 -0.002 0.000 0.276 56 L C 0.354 177.193 176.870 -0.051 0.000 1.212 56 L CA 0.689 55.588 54.840 0.097 0.000 0.893 56 L CB 0.095 42.144 42.059 -0.016 0.000 1.138 56 L HN 0.519 nan 8.230 nan 0.000 0.491 57 D N 4.292 124.650 120.400 -0.070 0.000 2.422 57 D HA 0.050 4.689 4.640 -0.002 0.000 0.227 57 D C 0.806 176.996 176.300 -0.183 0.000 1.190 57 D CA 0.057 53.995 54.000 -0.103 0.000 0.905 57 D CB 0.657 41.423 40.800 -0.057 0.000 1.034 57 D HN 0.710 nan 8.370 nan 0.000 0.507 58 E N 1.897 121.916 120.200 -0.300 0.000 2.077 58 E HA -0.164 4.185 4.350 -0.002 0.000 0.193 58 E C 0.872 177.394 176.600 -0.130 0.000 0.989 58 E CA 0.851 56.966 56.400 -0.474 0.000 0.800 58 E CB 0.323 29.517 29.700 -0.844 0.000 0.746 58 E HN 0.468 nan 8.360 nan 0.000 0.452 59 D N 0.438 120.790 120.400 -0.080 0.000 2.097 59 D HA -0.123 4.516 4.640 -0.002 0.000 0.195 59 D C 1.951 178.265 176.300 0.023 0.000 0.989 59 D CA 0.984 54.979 54.000 -0.007 0.000 0.827 59 D CB -0.127 40.663 40.800 -0.017 0.000 0.966 59 D HN 0.071 nan 8.370 nan 0.000 0.456 60 R N 0.226 120.723 120.500 -0.005 0.000 2.092 60 R HA -0.050 4.288 4.340 -0.002 0.000 0.231 60 R C 2.392 178.713 176.300 0.035 0.000 1.119 60 R CA 0.492 56.594 56.100 0.005 0.000 0.970 60 R CB -0.364 29.919 30.300 -0.028 0.000 0.864 60 R HN 0.081 nan 8.270 nan 0.000 0.440 61 V N 0.585 120.523 119.914 0.040 0.000 2.287 61 V HA -0.250 3.869 4.120 -0.002 0.000 0.248 61 V C 2.361 178.621 176.094 0.275 0.000 1.053 61 V CA 1.752 64.128 62.300 0.126 0.000 1.027 61 V CB -0.340 31.572 31.823 0.149 0.000 0.646 61 V HN 0.130 nan 8.190 nan 0.000 0.447 62 V N 0.189 120.288 119.914 0.308 0.000 2.287 62 V HA -0.282 3.837 4.120 -0.002 0.000 0.248 62 V C 2.296 178.589 176.094 0.331 0.000 1.053 62 V CA 2.325 64.849 62.300 0.373 0.000 1.027 62 V CB -0.758 31.156 31.823 0.152 0.000 0.646 62 V HN 0.568 nan 8.190 nan 0.000 0.447 63 D N -0.421 120.087 120.400 0.180 0.000 2.123 63 D HA -0.195 4.444 4.640 -0.002 0.000 0.196 63 D C 2.174 178.539 176.300 0.108 0.000 0.992 63 D CA 1.512 55.587 54.000 0.126 0.000 0.833 63 D CB -0.207 40.635 40.800 0.070 0.000 0.954 63 D HN 0.519 nan 8.370 nan 0.000 0.455 64 E N 0.210 120.467 120.200 0.095 0.000 2.110 64 E HA -0.083 4.266 4.350 -0.002 0.000 0.193 64 E C 1.957 178.574 176.600 0.027 0.000 0.988 64 E CA 0.802 57.230 56.400 0.047 0.000 0.804 64 E CB -0.129 29.587 29.700 0.026 0.000 0.745 64 E HN 0.264 nan 8.360 nan 0.000 0.458 65 L N -0.302 120.963 121.223 0.070 0.000 2.513 65 L HA 0.088 4.427 4.340 -0.002 0.000 0.222 65 L C 1.772 178.528 176.870 -0.190 0.000 1.096 65 L CA 0.430 55.214 54.840 -0.094 0.000 0.857 65 L CB -0.052 41.906 42.059 -0.168 0.000 1.026 65 L HN 0.137 nan 8.230 nan 0.000 0.469 66 D N 0.811 121.256 120.400 0.077 0.000 2.106 66 D HA -0.230 4.409 4.640 -0.002 0.000 0.191 66 D C 1.853 178.118 176.300 -0.058 0.000 0.997 66 D CA 1.556 55.639 54.000 0.137 0.000 0.834 66 D CB 0.178 41.152 40.800 0.289 0.000 0.956 66 D HN 0.101 nan 8.370 nan 0.000 0.448 67 N N 0.038 118.714 118.700 -0.041 0.000 2.104 67 N HA -0.181 4.558 4.740 -0.002 0.000 0.190 67 N C 1.664 177.106 175.510 -0.114 0.000 1.024 67 N CA 0.895 53.913 53.050 -0.053 0.000 0.853 67 N CB -0.467 38.002 38.487 -0.029 0.000 1.008 67 N HN 0.440 nan 8.380 nan 0.000 0.424 68 Q N -0.428 119.272 119.800 -0.166 0.000 2.079 68 Q HA -0.040 4.298 4.340 -0.002 0.000 0.200 68 Q C 1.642 177.463 176.000 -0.298 0.000 0.974 68 Q CA 1.079 56.761 55.803 -0.202 0.000 0.840 68 Q CB 0.080 28.694 28.738 -0.206 0.000 0.898 68 Q HN 0.189 nan 8.270 nan 0.000 0.430 69 M N 0.040 119.340 119.600 -0.500 0.000 2.159 69 M HA -0.141 4.337 4.480 -0.002 0.000 0.263 69 M C 1.983 178.041 176.300 -0.403 0.000 1.063 69 M CA 1.586 56.457 55.300 -0.715 0.000 1.110 69 M CB -0.878 30.725 32.600 -1.662 0.000 1.374 69 M HN 0.214 nan 8.290 nan 0.000 0.411 70 R N 0.207 120.559 120.500 -0.246 0.000 2.120 70 R HA -0.128 4.211 4.340 -0.002 0.000 0.234 70 R C 1.919 178.188 176.300 -0.051 0.000 1.123 70 R CA 1.137 57.186 56.100 -0.085 0.000 0.975 70 R CB -0.229 30.058 30.300 -0.022 0.000 0.866 70 R HN 0.559 nan 8.270 nan 0.000 0.446 71 E N -0.036 120.116 120.200 -0.079 0.000 2.358 71 E HA 0.069 4.418 4.350 -0.002 0.000 0.195 71 E C 0.679 177.255 176.600 -0.041 0.000 1.010 71 E CA 0.302 56.676 56.400 -0.043 0.000 0.856 71 E CB 0.277 29.947 29.700 -0.050 0.000 0.795 71 E HN 0.401 nan 8.360 nan 0.000 0.504 72 G N -0.010 108.741 108.800 -0.082 0.000 2.781 72 G HA2 -0.036 3.922 3.960 -0.002 0.000 0.683 72 G HA3 -0.036 3.922 3.960 -0.002 0.000 0.683 72 G C 0.484 175.331 174.900 -0.088 0.000 1.390 72 G CA -0.397 44.662 45.100 -0.069 0.000 0.850 72 G HN 0.644 nan 8.290 nan 0.000 0.557 73 G N -2.402 106.339 108.800 -0.097 0.000 2.204 73 G HA2 0.219 4.177 3.960 -0.002 0.000 0.244 73 G HA3 0.219 4.177 3.960 -0.002 0.000 0.244 73 G C 0.098 174.957 174.900 -0.067 0.000 1.062 73 G CA 0.703 45.757 45.100 -0.076 0.000 0.798 73 G HN 1.956 nan 8.290 nan 0.000 0.496 74 V N 0.524 120.390 119.914 -0.080 0.000 2.588 74 V HA 0.654 4.772 4.120 -0.002 0.000 0.304 74 V C 0.384 176.469 176.094 -0.015 0.000 1.042 74 V CA -0.931 61.319 62.300 -0.083 0.000 0.877 74 V CB 2.078 33.787 31.823 -0.190 0.000 0.996 74 V HN 0.318 nan 8.190 nan 0.000 0.425 75 I N 4.555 125.134 120.570 0.015 0.000 2.330 75 I HA 0.437 4.606 4.170 -0.002 0.000 0.289 75 I C -0.451 175.667 176.117 0.002 0.000 1.001 75 I CA -0.571 60.769 61.300 0.066 0.000 1.193 75 I CB 1.666 39.756 38.000 0.149 0.000 1.345 75 I HN 0.287 nan 8.210 nan 0.000 0.461 76 V N 4.999 124.912 119.914 -0.002 0.000 2.427 76 V HA 0.339 4.458 4.120 -0.002 0.000 0.286 76 V C -0.433 175.637 176.094 -0.039 0.000 1.034 76 V CA -0.432 61.824 62.300 -0.073 0.000 0.893 76 V CB 1.886 33.694 31.823 -0.025 0.000 0.982 76 V HN 0.658 nan 8.190 nan 0.000 0.452 77 D N 3.613 124.016 120.400 0.005 0.000 2.471 77 D HA 0.446 5.084 4.640 -0.002 0.000 0.245 77 D C -1.362 175.102 176.300 0.273 0.000 1.116 77 D CA -0.237 53.850 54.000 0.146 0.000 0.853 77 D CB 1.031 41.989 40.800 0.263 0.000 1.123 77 D HN 0.524 nan 8.370 nan 0.000 0.540 78 Y N 2.254 122.622 120.300 0.113 0.000 2.592 78 Y HA 0.204 4.753 4.550 -0.002 0.000 0.334 78 Y C -0.070 175.882 175.900 0.088 0.000 1.136 78 Y CA -0.904 57.253 58.100 0.095 0.000 1.042 78 Y CB 1.561 40.159 38.460 0.230 0.000 1.325 78 Y HN 0.465 nan 8.280 nan 0.000 0.457 79 H N 1.975 120.706 119.070 -0.563 0.000 2.813 79 H HA 0.542 5.097 4.556 -0.002 0.000 0.312 79 H C -0.165 174.922 175.328 -0.402 0.000 1.228 79 H CA 0.392 56.200 56.048 -0.399 0.000 1.154 79 H CB -0.199 29.360 29.762 -0.339 0.000 1.418 79 H HN 0.696 nan 8.280 nan 0.000 0.525 80 G N -0.437 108.224 108.800 -0.233 0.000 2.632 80 G HA2 0.348 4.307 3.960 -0.002 0.000 0.292 80 G HA3 0.348 4.307 3.960 -0.002 0.000 0.292 80 G C -0.069 174.881 174.900 0.082 0.000 1.465 80 G CA -0.171 44.962 45.100 0.054 0.000 0.824 80 G HN 0.417 nan 8.290 nan 0.000 0.509 81 C N -1.013 118.254 119.300 -0.055 0.000 4.343 81 C HA 0.312 4.771 4.460 -0.002 0.000 0.364 81 C C 1.352 176.203 174.990 -0.231 0.000 1.825 81 C CA 0.752 59.700 59.018 -0.115 0.000 1.833 81 C CB 0.075 27.990 27.740 0.292 0.000 3.065 81 C HN 0.683 nan 8.230 nan 0.000 0.632 82 D N 2.811 123.109 120.400 -0.170 0.000 2.264 82 D HA -0.122 4.517 4.640 -0.002 0.000 0.208 82 D C 1.344 177.543 176.300 -0.169 0.000 0.966 82 D CA 1.243 55.160 54.000 -0.139 0.000 0.864 82 D CB -0.774 40.002 40.800 -0.041 0.000 0.933 82 D HN 0.649 nan 8.370 nan 0.000 0.499 83 F N -1.000 118.774 119.950 -0.293 0.000 2.754 83 F HA 0.365 4.891 4.527 -0.002 0.000 0.297 83 F C 0.350 175.975 175.800 -0.292 0.000 1.122 83 F CA -1.320 56.508 58.000 -0.288 0.000 1.400 83 F CB -0.907 37.924 39.000 -0.282 0.000 1.117 83 F HN -0.300 nan 8.300 nan 0.000 0.587 84 F N 2.930 122.509 119.950 -0.618 0.000 2.471 84 F HA 0.326 4.852 4.527 -0.002 0.000 0.353 84 F C -1.759 173.703 175.800 -0.564 0.000 1.113 84 F CA -2.341 55.281 58.000 -0.629 0.000 1.262 84 F CB -0.215 38.649 39.000 -0.226 0.000 1.146 84 F HN -0.251 nan 8.300 nan 0.000 0.578 85 P HA -0.058 nan 4.420 nan 0.000 0.264 85 P C 0.497 177.632 177.300 -0.274 0.000 1.193 85 P CA 0.300 63.072 63.100 -0.546 0.000 0.763 85 P CB 0.607 31.825 31.700 -0.805 0.000 0.810 86 E N 4.092 124.222 120.200 -0.115 0.000 2.160 86 E HA -0.270 4.079 4.350 -0.002 0.000 0.195 86 E C 1.710 178.391 176.600 0.135 0.000 0.991 86 E CA 1.021 57.460 56.400 0.065 0.000 0.810 86 E CB 0.054 29.726 29.700 -0.048 0.000 0.742 86 E HN 0.380 nan 8.360 nan 0.000 0.466 87 R N -0.514 119.999 120.500 0.021 0.000 2.193 87 R HA -0.143 4.196 4.340 -0.002 0.000 0.229 87 R C 1.617 177.927 176.300 0.018 0.000 1.110 87 R CA 1.151 57.273 56.100 0.036 0.000 0.988 87 R CB -0.548 29.780 30.300 0.047 0.000 0.871 87 R HN 0.198 nan 8.270 nan 0.000 0.458 88 W N 1.121 122.229 121.300 -0.321 0.000 2.338 88 W HA 0.039 4.697 4.660 -0.002 0.000 0.304 88 W C 0.235 176.244 176.519 -0.849 0.000 1.212 88 W CA 0.360 57.295 57.345 -0.684 0.000 1.264 88 W CB -0.474 28.303 29.460 -1.137 0.000 1.142 88 W HN -0.067 nan 8.180 nan 0.000 0.512 89 F N -0.775 119.144 119.950 -0.050 0.000 2.436 89 F HA 0.226 4.752 4.527 -0.001 0.000 0.340 89 F C 0.977 176.573 175.800 -0.339 0.000 1.113 89 F CA -0.947 56.906 58.000 -0.245 0.000 1.022 89 F CB 1.000 39.821 39.000 -0.298 0.000 1.128 89 F HN -0.192 nan 8.300 nan 0.000 0.466 90 H N 1.987 121.132 119.070 0.124 0.000 2.525 90 H HA 0.385 4.939 4.556 -0.002 0.000 0.275 90 H C -0.050 175.319 175.328 0.069 0.000 0.984 90 H CA 0.599 56.731 56.048 0.139 0.000 1.264 90 H CB 0.747 30.547 29.762 0.064 0.000 1.432 90 H HN 0.481 nan 8.280 nan 0.000 0.549 91 I N 0.038 120.546 120.570 -0.104 0.000 2.842 91 I HA 0.338 4.507 4.170 -0.002 0.000 0.297 91 I C -1.703 174.035 176.117 -0.631 0.000 1.380 91 I CA -0.998 60.021 61.300 -0.468 0.000 1.018 91 I CB 2.169 39.541 38.000 -1.048 0.000 1.311 91 I HN -0.283 nan 8.210 nan 0.000 0.439 92 V N 6.562 126.030 119.914 -0.743 0.000 2.525 92 V HA 0.487 4.606 4.120 -0.002 0.000 0.299 92 V C -1.049 174.648 176.094 -0.661 0.000 1.034 92 V CA -0.410 61.472 62.300 -0.696 0.000 0.863 92 V CB 1.615 33.044 31.823 -0.656 0.000 0.999 92 V HN 0.430 nan 8.190 nan 0.000 0.423 93 F N 3.375 123.209 119.950 -0.192 0.000 2.458 93 F HA 0.618 5.145 4.527 -0.001 0.000 0.336 93 F C 0.114 175.879 175.800 -0.058 0.000 1.114 93 F CA -0.970 56.976 58.000 -0.090 0.000 0.987 93 F CB 2.024 40.957 39.000 -0.112 0.000 1.130 93 F HN 0.181 nan 8.300 nan 0.000 0.458 94 V N 5.366 125.386 119.914 0.176 0.000 2.311 94 V HA 0.258 4.377 4.120 -0.002 0.000 0.275 94 V C -0.168 175.989 176.094 0.105 0.000 1.022 94 V CA -0.657 61.726 62.300 0.138 0.000 0.830 94 V CB 0.752 32.697 31.823 0.203 0.000 1.012 94 V HN 0.455 nan 8.190 nan 0.000 0.452 95 L N 6.518 127.786 121.223 0.076 0.000 2.380 95 L HA 0.500 4.839 4.340 -0.002 0.000 0.273 95 L C 0.492 177.373 176.870 0.019 0.000 1.138 95 L CA 0.511 55.372 54.840 0.034 0.000 0.832 95 L CB 0.351 42.421 42.059 0.017 0.000 1.124 95 L HN 0.480 nan 8.230 nan 0.000 0.454 96 R N 1.640 122.137 120.500 -0.006 0.000 2.686 96 R HA 0.723 5.062 4.340 -0.002 0.000 0.286 96 R C -1.023 175.265 176.300 -0.020 0.000 0.969 96 R CA -0.680 55.409 56.100 -0.018 0.000 0.898 96 R CB 1.995 32.266 30.300 -0.048 0.000 1.183 96 R HN 0.525 nan 8.270 nan 0.000 0.456 97 T N 1.229 115.773 114.554 -0.017 0.000 2.921 97 T HA 0.211 4.559 4.350 -0.002 0.000 0.297 97 T C -0.864 173.827 174.700 -0.014 0.000 1.013 97 T CA -0.844 61.246 62.100 -0.018 0.000 0.990 97 T CB 1.869 70.726 68.868 -0.019 0.000 1.023 97 T HN 0.273 nan 8.240 nan 0.000 0.447 98 D N 2.137 122.528 120.400 -0.014 0.000 2.506 98 D HA 0.037 4.676 4.640 -0.002 0.000 0.234 98 D C 1.365 177.663 176.300 -0.003 0.000 1.143 98 D CA 0.452 54.446 54.000 -0.010 0.000 0.871 98 D CB 0.878 41.672 40.800 -0.011 0.000 1.190 98 D HN 0.447 nan 8.370 nan 0.000 0.459 99 T N 1.666 116.218 114.554 -0.003 0.000 2.720 99 T HA -0.203 4.146 4.350 -0.002 0.000 0.268 99 T C 1.657 176.373 174.700 0.026 0.000 1.037 99 T CA 1.159 63.263 62.100 0.006 0.000 1.144 99 T CB -0.103 68.759 68.868 -0.011 0.000 0.864 99 T HN 0.340 nan 8.240 nan 0.000 0.444 100 N N 0.868 119.571 118.700 0.005 0.000 2.084 100 N HA -0.083 4.656 4.740 -0.002 0.000 0.190 100 N C 1.795 177.333 175.510 0.047 0.000 1.030 100 N CA 0.955 54.010 53.050 0.008 0.000 0.849 100 N CB -0.612 37.865 38.487 -0.017 0.000 1.012 100 N HN 0.204 nan 8.380 nan 0.000 0.423 101 V N 0.834 120.762 119.914 0.023 0.000 2.343 101 V HA -0.178 3.941 4.120 -0.002 0.000 0.247 101 V C 2.368 178.471 176.094 0.016 0.000 1.051 101 V CA 1.276 63.585 62.300 0.015 0.000 1.036 101 V CB -0.607 31.214 31.823 -0.003 0.000 0.654 101 V HN 0.289 nan 8.190 nan 0.000 0.451 102 L N -0.699 120.536 121.223 0.018 0.000 2.056 102 L HA -0.173 4.166 4.340 -0.002 0.000 0.207 102 L C 2.285 179.154 176.870 -0.002 0.000 1.078 102 L CA 1.995 56.832 54.840 -0.005 0.000 0.749 102 L CB -0.864 41.192 42.059 -0.005 0.000 0.901 102 L HN 0.445 nan 8.230 nan 0.000 0.433 103 Y N 0.604 120.864 120.300 -0.067 0.000 2.128 103 Y HA -0.286 4.263 4.550 -0.003 0.000 0.284 103 Y C 2.432 178.287 175.900 -0.075 0.000 1.154 103 Y CA 2.281 60.342 58.100 -0.066 0.000 1.149 103 Y CB -0.089 38.342 38.460 -0.048 0.000 0.976 103 Y HN 0.355 nan 8.280 nan 0.000 0.505 104 E N -0.311 119.954 120.200 0.110 0.000 2.110 104 E HA -0.231 4.118 4.350 -0.002 0.000 0.193 104 E C 2.273 178.813 176.600 -0.100 0.000 0.988 104 E CA 1.161 57.573 56.400 0.020 0.000 0.804 104 E CB -0.144 29.585 29.700 0.049 0.000 0.745 104 E HN 0.530 nan 8.360 nan 0.000 0.458 105 R N 0.381 120.814 120.500 -0.112 0.000 2.073 105 R HA -0.075 4.264 4.340 -0.002 0.000 0.234 105 R C 2.450 178.588 176.300 -0.270 0.000 1.134 105 R CA 0.989 56.997 56.100 -0.154 0.000 0.952 105 R CB -0.226 29.999 30.300 -0.126 0.000 0.850 105 R HN 0.179 nan 8.270 nan 0.000 0.433 106 L N 0.188 121.192 121.223 -0.365 0.000 2.240 106 L HA -0.074 4.264 4.340 -0.002 0.000 0.211 106 L C 2.498 179.012 176.870 -0.593 0.000 1.106 106 L CA 0.894 55.358 54.840 -0.625 0.000 0.793 106 L CB -0.348 41.372 42.059 -0.565 0.000 0.927 106 L HN 0.288 nan 8.230 nan 0.000 0.446 107 E N 0.248 120.162 120.200 -0.477 0.000 2.051 107 E HA -0.208 4.141 4.350 -0.002 0.000 0.192 107 E C 1.913 178.385 176.600 -0.214 0.000 0.991 107 E CA 1.822 58.005 56.400 -0.362 0.000 0.799 107 E CB 0.114 29.592 29.700 -0.370 0.000 0.748 107 E HN 0.320 nan 8.360 nan 0.000 0.449 108 T N 0.657 115.096 114.554 -0.191 0.000 2.803 108 T HA -0.117 4.232 4.350 -0.002 0.000 0.269 108 T C 1.682 176.307 174.700 -0.125 0.000 1.052 108 T CA 1.054 63.079 62.100 -0.125 0.000 1.136 108 T CB -0.191 68.614 68.868 -0.105 0.000 0.864 108 T HN 0.187 nan 8.240 nan 0.000 0.467 109 R N 0.319 120.693 120.500 -0.210 0.000 2.237 109 R HA 0.071 4.410 4.340 -0.002 0.000 0.219 109 R C 1.746 178.037 176.300 -0.016 0.000 1.080 109 R CA 0.662 56.660 56.100 -0.170 0.000 0.995 109 R CB -0.176 29.865 30.300 -0.432 0.000 0.875 109 R HN 0.498 nan 8.270 nan 0.000 0.462 110 G N 0.003 108.791 108.800 -0.020 0.000 2.142 110 G HA2 -0.255 3.704 3.960 -0.002 0.000 0.225 110 G HA3 -0.255 3.704 3.960 -0.002 0.000 0.225 110 G C -0.408 174.596 174.900 0.173 0.000 1.015 110 G CA -0.437 44.698 45.100 0.058 0.000 0.716 110 G HN 0.162 nan 8.290 nan 0.000 0.508 111 Y N 1.587 121.840 120.300 -0.079 0.000 2.511 111 Y HA 0.277 4.826 4.550 -0.001 0.000 0.332 111 Y C 1.341 177.199 175.900 -0.069 0.000 1.177 111 Y CA -0.911 57.142 58.100 -0.078 0.000 1.422 111 Y CB 0.356 38.748 38.460 -0.114 0.000 1.271 111 Y HN 0.566 nan 8.280 nan 0.000 0.550 112 N N 1.395 120.139 118.700 0.073 0.000 2.327 112 N HA -0.040 4.699 4.740 -0.002 0.000 0.257 112 N C 0.965 176.501 175.510 0.043 0.000 1.281 112 N CA -0.237 52.836 53.050 0.039 0.000 0.942 112 N CB 0.319 38.815 38.487 0.016 0.000 1.199 112 N HN 0.617 nan 8.380 nan 0.000 0.532 113 E N 0.186 120.411 120.200 0.042 0.000 2.058 113 E HA -0.260 4.089 4.350 -0.002 0.000 0.194 113 E C 1.344 177.976 176.600 0.053 0.000 0.997 113 E CA 1.473 57.907 56.400 0.057 0.000 0.801 113 E CB -0.141 29.592 29.700 0.055 0.000 0.746 113 E HN 0.726 nan 8.360 nan 0.000 0.450 114 K N 0.612 121.033 120.400 0.035 0.000 2.097 114 K HA -0.159 4.160 4.320 -0.002 0.000 0.206 114 K C 2.332 178.953 176.600 0.035 0.000 1.049 114 K CA 1.508 57.816 56.287 0.035 0.000 0.933 114 K CB -0.027 32.488 32.500 0.024 0.000 0.717 114 K HN -0.084 nan 8.250 nan 0.000 0.442 115 K N 0.487 120.887 120.400 0.000 0.000 2.062 115 K HA -0.041 4.278 4.320 -0.002 0.000 0.205 115 K C 2.118 178.736 176.600 0.031 0.000 1.051 115 K CA 0.818 57.071 56.287 -0.058 0.000 0.941 115 K CB -0.009 32.342 32.500 -0.249 0.000 0.719 115 K HN 0.110 nan 8.250 nan 0.000 0.440 116 L N 0.490 121.769 121.223 0.093 0.000 2.013 116 L HA -0.251 4.088 4.340 -0.002 0.000 0.212 116 L C 2.355 179.275 176.870 0.084 0.000 1.073 116 L CA 1.790 56.683 54.840 0.088 0.000 0.753 116 L CB -0.609 41.451 42.059 0.002 0.000 0.890 116 L HN 0.318 nan 8.230 nan 0.000 0.432 117 T N -1.122 113.481 114.554 0.082 0.000 2.708 117 T HA -0.176 4.173 4.350 -0.002 0.000 0.266 117 T C 1.458 176.167 174.700 0.014 0.000 1.037 117 T CA 1.457 63.594 62.100 0.062 0.000 1.146 117 T CB -0.263 68.640 68.868 0.059 0.000 0.865 117 T HN 0.343 nan 8.240 nan 0.000 0.435 118 D N 1.276 121.692 120.400 0.027 0.000 2.123 118 D HA -0.081 4.558 4.640 -0.002 0.000 0.196 118 D C 2.168 178.440 176.300 -0.047 0.000 0.992 118 D CA 0.853 54.861 54.000 0.013 0.000 0.833 118 D CB -0.413 40.430 40.800 0.072 0.000 0.954 118 D HN 0.289 nan 8.370 nan 0.000 0.455 119 N N 0.531 119.210 118.700 -0.034 0.000 2.142 119 N HA -0.109 4.630 4.740 -0.002 0.000 0.186 119 N C 1.990 177.469 175.510 -0.051 0.000 1.023 119 N CA 0.335 53.360 53.050 -0.041 0.000 0.852 119 N CB -0.153 38.354 38.487 0.033 0.000 0.998 119 N HN 0.132 nan 8.380 nan 0.000 0.424 120 I N 2.105 122.659 120.570 -0.027 0.000 2.315 120 I HA -0.204 3.965 4.170 -0.002 0.000 0.248 120 I C 2.253 178.274 176.117 -0.160 0.000 1.117 120 I CA 1.199 62.479 61.300 -0.033 0.000 1.404 120 I CB -0.130 37.918 38.000 0.081 0.000 1.071 120 I HN 0.126 nan 8.210 nan 0.000 0.419 121 Q N -1.264 118.381 119.800 -0.259 0.000 2.172 121 Q HA -0.229 4.110 4.340 -0.002 0.000 0.200 121 Q C 2.522 178.160 176.000 -0.604 0.000 0.964 121 Q CA 1.620 57.039 55.803 -0.640 0.000 0.855 121 Q CB -0.485 27.863 28.738 -0.649 0.000 0.918 121 Q HN 0.658 nan 8.270 nan 0.000 0.444 122 C N 1.096 120.250 119.300 -0.244 0.000 2.413 122 C HA -0.189 4.270 4.460 -0.002 0.000 0.276 122 C C 2.576 177.540 174.990 -0.044 0.000 1.248 122 C CA 1.545 60.513 59.018 -0.084 0.000 1.742 122 C CB -0.438 27.267 27.740 -0.058 0.000 2.017 122 C HN 0.529 nan 8.230 nan 0.000 0.481 123 E N 0.603 120.760 120.200 -0.073 0.000 2.046 123 E HA -0.072 4.277 4.350 -0.002 0.000 0.190 123 E C 1.882 178.475 176.600 -0.013 0.000 0.982 123 E CA 1.624 58.009 56.400 -0.026 0.000 0.800 123 E CB -0.520 29.163 29.700 -0.028 0.000 0.756 123 E HN 0.698 nan 8.360 nan 0.000 0.449 124 I N -0.069 120.447 120.570 -0.089 0.000 2.208 124 I HA -0.235 3.934 4.170 -0.002 0.000 0.245 124 I C 1.708 177.924 176.117 0.166 0.000 1.097 124 I CA 1.123 62.408 61.300 -0.026 0.000 1.363 124 I CB -0.271 37.653 38.000 -0.127 0.000 1.051 124 I HN 0.125 nan 8.210 nan 0.000 0.413 125 F N 0.607 120.579 119.950 0.038 0.000 2.802 125 F HA -0.002 4.523 4.527 -0.002 0.000 0.300 125 F C 0.797 176.633 175.800 0.060 0.000 1.168 125 F CA -0.261 57.765 58.000 0.043 0.000 1.433 125 F CB -0.143 38.880 39.000 0.038 0.000 1.115 125 F HN 0.164 nan 8.300 nan 0.000 0.582 126 Q N -0.698 119.238 119.800 0.226 0.000 2.475 126 Q HA -0.207 4.131 4.340 -0.002 0.000 0.280 126 Q C 1.139 177.262 176.000 0.205 0.000 1.234 126 Q CA 0.168 56.092 55.803 0.202 0.000 0.873 126 Q CB -2.170 26.703 28.738 0.225 0.000 1.256 126 Q HN 0.351 nan 8.270 nan 0.000 0.475 127 V N -0.174 119.845 119.914 0.176 0.000 2.287 127 V HA -0.270 3.849 4.120 -0.002 0.000 0.248 127 V C 2.017 178.176 176.094 0.109 0.000 1.053 127 V CA 1.984 64.368 62.300 0.140 0.000 1.027 127 V CB -0.296 31.605 31.823 0.130 0.000 0.646 127 V HN 0.477 nan 8.190 nan 0.000 0.447 128 L N -1.306 119.987 121.223 0.117 0.000 2.156 128 L HA -0.108 4.230 4.340 -0.002 0.000 0.208 128 L C 2.350 179.304 176.870 0.140 0.000 1.095 128 L CA 1.908 56.813 54.840 0.108 0.000 0.770 128 L CB -1.368 40.750 42.059 0.098 0.000 0.914 128 L HN 0.470 nan 8.230 nan 0.000 0.439 129 Y N 1.634 121.960 120.300 0.043 0.000 2.128 129 Y HA -0.239 4.311 4.550 -0.001 0.000 0.284 129 Y C 2.521 178.442 175.900 0.036 0.000 1.154 129 Y CA 1.735 59.857 58.100 0.037 0.000 1.149 129 Y CB -0.105 38.376 38.460 0.035 0.000 0.976 129 Y HN 0.288 nan 8.280 nan 0.000 0.505 130 E N -0.195 119.948 120.200 -0.095 0.000 2.106 130 E HA -0.242 4.107 4.350 -0.002 0.000 0.192 130 E C 2.119 178.643 176.600 -0.127 0.000 0.984 130 E CA 1.228 57.518 56.400 -0.182 0.000 0.806 130 E CB -0.203 29.469 29.700 -0.046 0.000 0.750 130 E HN 0.652 nan 8.360 nan 0.000 0.458 131 E N 0.847 121.021 120.200 -0.042 0.000 2.077 131 E HA -0.180 4.169 4.350 -0.002 0.000 0.193 131 E C 2.046 178.636 176.600 -0.016 0.000 0.989 131 E CA 0.967 57.355 56.400 -0.020 0.000 0.800 131 E CB -0.016 29.699 29.700 0.024 0.000 0.746 131 E HN 0.196 nan 8.360 nan 0.000 0.452 132 A N 0.527 123.355 122.820 0.014 0.000 1.873 132 A HA -0.192 4.127 4.320 -0.002 0.000 0.215 132 A C 2.459 180.070 177.584 0.044 0.000 1.186 132 A CA 2.318 54.423 52.037 0.114 0.000 0.616 132 A CB -1.238 17.813 19.000 0.085 0.000 0.823 132 A HN 0.524 nan 8.150 nan 0.000 0.442 133 T N -2.237 112.223 114.554 -0.157 0.000 2.867 133 T HA 0.089 4.438 4.350 -0.002 0.000 0.268 133 T C 1.837 176.463 174.700 -0.123 0.000 1.057 133 T CA 1.562 63.547 62.100 -0.191 0.000 1.136 133 T CB -0.472 68.164 68.868 -0.387 0.000 0.874 133 T HN 0.549 nan 8.240 nan 0.000 0.466 134 A N 1.087 123.832 122.820 -0.125 0.000 2.066 134 A HA 0.174 4.493 4.320 -0.002 0.000 0.218 134 A C 2.477 179.972 177.584 -0.149 0.000 1.157 134 A CA 1.337 53.306 52.037 -0.114 0.000 0.670 134 A CB -0.461 18.481 19.000 -0.097 0.000 0.804 134 A HN 0.553 nan 8.150 nan 0.000 0.453 135 S N -2.149 113.429 115.700 -0.203 0.000 2.502 135 S HA 0.319 4.788 4.470 -0.002 0.000 0.215 135 S C -0.273 173.899 174.600 -0.713 0.000 1.009 135 S CA -0.006 57.915 58.200 -0.464 0.000 0.908 135 S CB -0.042 62.801 63.200 -0.596 0.000 0.801 135 S HN 0.558 nan 8.310 nan 0.000 0.505 136 Y N 1.133 121.407 120.300 -0.044 0.000 2.581 136 Y HA 0.440 4.989 4.550 -0.002 0.000 0.345 136 Y C -0.160 175.712 175.900 -0.046 0.000 1.036 136 Y CA -1.568 56.514 58.100 -0.030 0.000 1.042 136 Y CB 0.890 39.333 38.460 -0.029 0.000 1.289 136 Y HN -0.262 nan 8.280 nan 0.000 0.471 137 K N 1.262 121.743 120.400 0.136 0.000 2.511 137 K HA -0.095 4.223 4.320 -0.002 0.000 0.280 137 K C 1.046 177.661 176.600 0.025 0.000 1.008 137 K CA 0.254 56.579 56.287 0.064 0.000 1.050 137 K CB 0.592 33.138 32.500 0.076 0.000 0.889 137 K HN 0.794 nan 8.250 nan 0.000 0.484 138 E N 3.301 123.497 120.200 -0.006 0.000 2.114 138 E HA -0.309 4.040 4.350 -0.002 0.000 0.199 138 E C 1.360 177.915 176.600 -0.075 0.000 1.008 138 E CA 1.963 58.339 56.400 -0.040 0.000 0.810 138 E CB 0.173 29.860 29.700 -0.022 0.000 0.739 138 E HN 0.707 nan 8.360 nan 0.000 0.456 139 E N 0.590 120.773 120.200 -0.028 0.000 2.333 139 E HA -0.182 4.167 4.350 -0.002 0.000 0.198 139 E C 2.078 178.646 176.600 -0.054 0.000 1.007 139 E CA 1.363 57.757 56.400 -0.011 0.000 0.845 139 E CB -0.550 29.188 29.700 0.063 0.000 0.766 139 E HN 0.622 nan 8.360 nan 0.000 0.507 140 I N -1.733 118.782 120.570 -0.090 0.000 4.018 140 I HA 0.235 4.404 4.170 -0.002 0.000 0.337 140 I C -0.105 175.802 176.117 -0.350 0.000 1.327 140 I CA -0.564 60.671 61.300 -0.108 0.000 1.100 140 I CB 0.946 38.948 38.000 0.003 0.000 1.025 140 I HN -0.216 nan 8.210 nan 0.000 0.396 141 V N 3.518 123.174 119.914 -0.431 0.000 2.407 141 V HA 0.447 4.566 4.120 -0.002 0.000 0.278 141 V C -0.547 175.202 176.094 -0.575 0.000 1.037 141 V CA -0.215 61.858 62.300 -0.378 0.000 0.900 141 V CB 0.757 32.495 31.823 -0.141 0.000 0.983 141 V HN 0.290 nan 8.190 nan 0.000 0.459 142 H N 3.634 122.651 119.070 -0.088 0.000 2.759 142 H HA 0.420 4.975 4.556 -0.002 0.000 0.354 142 H C -0.865 174.532 175.328 0.114 0.000 1.074 142 H CA -0.665 55.403 56.048 0.032 0.000 1.226 142 H CB 2.141 31.929 29.762 0.044 0.000 1.648 142 H HN 0.616 nan 8.280 nan 0.000 0.529 143 Q N 2.393 122.293 119.800 0.166 0.000 2.259 143 Q HA 0.457 4.796 4.340 -0.002 0.000 0.249 143 Q C -0.394 175.663 176.000 0.094 0.000 0.914 143 Q CA -0.463 55.377 55.803 0.061 0.000 0.904 143 Q CB 1.824 30.469 28.738 -0.156 0.000 1.213 143 Q HN 0.365 nan 8.270 nan 0.000 0.428 144 L N 4.323 125.587 121.223 0.067 0.000 2.356 144 L HA 0.479 4.817 4.340 -0.002 0.000 0.277 144 L C -2.266 174.594 176.870 -0.017 0.000 0.996 144 L CA -2.425 52.426 54.840 0.018 0.000 0.822 144 L CB 1.898 43.943 42.059 -0.024 0.000 1.256 144 L HN 0.395 nan 8.230 nan 0.000 0.413 145 P HA 0.020 nan 4.420 nan 0.000 0.271 145 P C -0.371 176.907 177.300 -0.037 0.000 1.216 145 P CA -0.118 62.964 63.100 -0.032 0.000 0.771 145 P CB 1.462 33.145 31.700 -0.029 0.000 0.864 146 S N 2.593 118.273 115.700 -0.033 0.000 2.407 146 S HA 0.230 4.698 4.470 -0.002 0.000 0.166 146 S C 0.427 175.008 174.600 -0.031 0.000 1.445 146 S CA -0.571 57.607 58.200 -0.036 0.000 1.260 146 S CB -0.809 62.371 63.200 -0.034 0.000 1.401 146 S HN 0.306 nan 8.310 nan 0.000 0.379 147 N N 1.262 119.944 118.700 -0.029 0.000 2.463 147 N HA 0.212 4.951 4.740 -0.002 0.000 0.183 147 N C -0.237 175.258 175.510 -0.026 0.000 1.064 147 N CA 0.374 53.409 53.050 -0.025 0.000 0.879 147 N CB 0.479 38.953 38.487 -0.022 0.000 1.148 147 N HN 0.452 nan 8.380 nan 0.000 0.451 148 K N 0.377 120.761 120.400 -0.028 0.000 2.435 148 K HA 0.352 4.671 4.320 -0.002 0.000 0.251 148 K C -2.057 174.524 176.600 -0.031 0.000 0.954 148 K CA -1.729 54.542 56.287 -0.026 0.000 0.820 148 K CB 2.525 35.011 32.500 -0.023 0.000 1.292 148 K HN -0.332 nan 8.250 nan 0.000 0.436 149 P HA -0.236 nan 4.420 nan 0.000 0.216 149 P C 1.052 178.332 177.300 -0.033 0.000 1.150 149 P CA 1.322 64.403 63.100 -0.032 0.000 0.843 149 P CB 0.314 31.997 31.700 -0.028 0.000 0.787 150 E N -0.027 120.156 120.200 -0.029 0.000 2.118 150 E HA -0.250 4.099 4.350 -0.002 0.000 0.195 150 E C 1.741 178.321 176.600 -0.033 0.000 0.992 150 E CA 1.243 57.626 56.400 -0.028 0.000 0.804 150 E CB -0.156 29.530 29.700 -0.022 0.000 0.741 150 E HN 0.336 nan 8.360 nan 0.000 0.458 151 E N 0.111 120.290 120.200 -0.036 0.000 2.072 151 E HA -0.171 4.178 4.350 -0.002 0.000 0.190 151 E C 2.164 178.730 176.600 -0.056 0.000 0.982 151 E CA 0.736 57.111 56.400 -0.043 0.000 0.803 151 E CB -0.098 29.579 29.700 -0.039 0.000 0.755 151 E HN 0.203 nan 8.360 nan 0.000 0.453 152 L N 1.784 122.974 121.223 -0.055 0.000 2.012 152 L HA -0.232 4.107 4.340 -0.002 0.000 0.210 152 L C 2.203 179.032 176.870 -0.068 0.000 1.073 152 L CA 1.989 56.789 54.840 -0.066 0.000 0.748 152 L CB -0.377 41.647 42.059 -0.059 0.000 0.891 152 L HN 0.079 nan 8.230 nan 0.000 0.431 153 E N -0.724 119.444 120.200 -0.054 0.000 2.058 153 E HA -0.258 4.091 4.350 -0.002 0.000 0.194 153 E C 1.862 178.431 176.600 -0.052 0.000 0.997 153 E CA 1.398 57.769 56.400 -0.048 0.000 0.801 153 E CB -0.054 29.624 29.700 -0.037 0.000 0.746 153 E HN 0.602 nan 8.360 nan 0.000 0.450 154 N N 1.014 119.683 118.700 -0.051 0.000 2.120 154 N HA -0.141 4.598 4.740 -0.002 0.000 0.188 154 N C 1.490 176.953 175.510 -0.079 0.000 1.024 154 N CA 1.080 54.098 53.050 -0.052 0.000 0.852 154 N CB -0.554 37.906 38.487 -0.044 0.000 1.003 154 N HN 0.216 nan 8.380 nan 0.000 0.424 155 N N 0.708 119.344 118.700 -0.107 0.000 2.084 155 N HA -0.074 4.665 4.740 -0.002 0.000 0.190 155 N C 1.937 177.337 175.510 -0.184 0.000 1.030 155 N CA 0.572 53.517 53.050 -0.175 0.000 0.849 155 N CB -0.678 37.696 38.487 -0.188 0.000 1.012 155 N HN 0.018 nan 8.380 nan 0.000 0.423 156 V N 1.596 121.433 119.914 -0.129 0.000 2.287 156 V HA -0.256 3.863 4.120 -0.002 0.000 0.248 156 V C 2.098 178.150 176.094 -0.070 0.000 1.053 156 V CA 2.057 64.296 62.300 -0.101 0.000 1.027 156 V CB -0.643 31.135 31.823 -0.074 0.000 0.646 156 V HN 0.273 nan 8.190 nan 0.000 0.447 157 D N -0.949 119.418 120.400 -0.055 0.000 2.097 157 D HA -0.194 4.445 4.640 -0.002 0.000 0.195 157 D C 2.264 178.556 176.300 -0.013 0.000 0.989 157 D CA 1.268 55.252 54.000 -0.026 0.000 0.827 157 D CB -0.070 40.717 40.800 -0.022 0.000 0.966 157 D HN 0.299 nan 8.370 nan 0.000 0.456 158 Q N -0.124 119.654 119.800 -0.037 0.000 2.084 158 Q HA -0.068 4.270 4.340 -0.002 0.000 0.202 158 Q C 2.588 178.602 176.000 0.023 0.000 0.978 158 Q CA 0.824 56.620 55.803 -0.012 0.000 0.844 158 Q CB -0.265 28.442 28.738 -0.051 0.000 0.898 158 Q HN 0.511 nan 8.270 nan 0.000 0.426 159 I N 0.263 120.790 120.570 -0.072 0.000 2.353 159 I HA -0.234 3.935 4.170 -0.002 0.000 0.248 159 I C 2.225 178.435 176.117 0.154 0.000 1.119 159 I CA 0.638 61.930 61.300 -0.014 0.000 1.417 159 I CB -0.278 37.567 38.000 -0.258 0.000 1.078 159 I HN 0.103 nan 8.210 nan 0.000 0.421 160 L N 0.604 121.871 121.223 0.074 0.000 2.083 160 L HA -0.227 4.112 4.340 -0.002 0.000 0.209 160 L C 2.523 179.461 176.870 0.113 0.000 1.083 160 L CA 1.582 56.474 54.840 0.086 0.000 0.752 160 L CB -0.527 41.554 42.059 0.036 0.000 0.899 160 L HN 0.204 nan 8.230 nan 0.000 0.433 161 K N -1.125 119.343 120.400 0.113 0.000 2.097 161 K HA -0.225 4.094 4.320 -0.002 0.000 0.205 161 K C 1.888 178.587 176.600 0.165 0.000 1.050 161 K CA 1.625 57.978 56.287 0.111 0.000 0.938 161 K CB -0.285 32.269 32.500 0.090 0.000 0.718 161 K HN 0.289 nan 8.250 nan 0.000 0.442 162 W N 1.823 123.164 121.300 0.068 0.000 2.358 162 W HA -0.152 4.506 4.660 -0.003 0.000 0.303 162 W C 1.513 178.127 176.519 0.159 0.000 1.208 162 W CA 1.352 58.769 57.345 0.121 0.000 1.274 162 W CB -0.139 29.409 29.460 0.147 0.000 1.138 162 W HN -0.088 nan 8.180 nan 0.000 0.515 163 I N 0.489 121.239 120.570 0.299 0.000 2.163 163 I HA -0.335 3.834 4.170 -0.002 0.000 0.243 163 I C 2.522 178.635 176.117 -0.007 0.000 1.085 163 I CA 2.121 63.481 61.300 0.099 0.000 1.347 163 I CB -0.765 37.351 38.000 0.193 0.000 1.044 163 I HN 0.123 nan 8.210 nan 0.000 0.408 164 E N 0.639 120.856 120.200 0.028 0.000 2.051 164 E HA -0.336 4.013 4.350 -0.002 0.000 0.192 164 E C 2.180 178.766 176.600 -0.023 0.000 0.991 164 E CA 1.562 57.971 56.400 0.014 0.000 0.799 164 E CB -0.015 29.699 29.700 0.023 0.000 0.748 164 E HN 0.319 nan 8.360 nan 0.000 0.449 165 Q N -0.026 119.736 119.800 -0.062 0.000 2.084 165 Q HA -0.186 4.153 4.340 -0.002 0.000 0.202 165 Q C 1.651 177.570 176.000 -0.136 0.000 0.978 165 Q CA 2.128 57.872 55.803 -0.098 0.000 0.844 165 Q CB -0.674 28.008 28.738 -0.094 0.000 0.898 165 Q HN 0.530 nan 8.270 nan 0.000 0.426 166 W N 0.044 121.059 121.300 -0.475 0.000 2.358 166 W HA -0.126 4.533 4.660 -0.003 0.000 0.303 166 W C 1.635 178.069 176.519 -0.143 0.000 1.208 166 W CA 1.607 58.688 57.345 -0.440 0.000 1.274 166 W CB -0.155 28.679 29.460 -1.043 0.000 1.138 166 W HN 0.183 nan 8.180 nan 0.000 0.515 167 I N 0.716 121.412 120.570 0.211 0.000 2.163 167 I HA -0.363 3.806 4.170 -0.002 0.000 0.243 167 I C 2.597 178.703 176.117 -0.019 0.000 1.085 167 I CA 1.891 63.292 61.300 0.167 0.000 1.347 167 I CB -0.732 37.352 38.000 0.139 0.000 1.044 167 I HN -0.034 nan 8.210 nan 0.000 0.408 168 K N 0.894 121.262 120.400 -0.054 0.000 2.032 168 K HA -0.242 4.077 4.320 -0.002 0.000 0.209 168 K C 1.601 178.094 176.600 -0.178 0.000 1.048 168 K CA 2.069 58.301 56.287 -0.092 0.000 0.927 168 K CB -0.091 32.364 32.500 -0.076 0.000 0.712 168 K HN 0.226 nan 8.250 nan 0.000 0.441 169 D N -0.186 120.053 120.400 -0.269 0.000 2.219 169 D HA -0.115 4.524 4.640 -0.002 0.000 0.205 169 D C 1.014 176.881 176.300 -0.722 0.000 0.970 169 D CA 1.043 54.766 54.000 -0.463 0.000 0.851 169 D CB 0.004 40.483 40.800 -0.534 0.000 0.943 169 D HN 0.446 nan 8.370 nan 0.000 0.488 170 H N -0.539 118.194 119.070 -0.561 0.000 2.528 170 H HA 0.258 4.812 4.556 -0.002 0.000 0.282 170 H C -0.003 175.140 175.328 -0.308 0.000 1.097 170 H CA -0.090 55.610 56.048 -0.581 0.000 1.121 170 H CB 0.499 29.541 29.762 -1.201 0.000 1.590 170 H HN 0.024 nan 8.280 nan 0.000 0.553 171 N N 1.391 120.005 118.700 -0.142 0.000 2.703 171 N HA 0.101 4.840 4.740 -0.002 0.000 0.283 171 N C -0.342 175.121 175.510 -0.077 0.000 1.851 171 N CA 0.002 53.012 53.050 -0.066 0.000 0.826 171 N CB 1.410 39.890 38.487 -0.012 0.000 1.239 171 N HN -0.013 nan 8.380 nan 0.000 0.495 172 S N 0.000 115.638 115.700 -0.104 0.000 2.498 172 S HA 0.000 4.469 4.470 -0.002 0.000 0.327 172 S CA 0.000 58.145 58.200 -0.092 0.000 1.107 172 S CB 0.000 63.136 63.200 -0.107 0.000 0.593 172 S HN 0.000 nan 8.310 nan 0.000 0.517