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 1kno_1_A DATA FIRST_RESID 1 DATA SEQUENCE QIQMTQSPSS LSASLGERVS LTcRASQEIS GYLSWLQQKP DGTIKRLIYA DATA SEQUENCE ASTLDSGVPK RFSGSRSGSD YSLTISSLES EDFADYYcLQ YASSPYTFGG DATA SEQUENCE GTKLEILRAD AAPTVSIFPP SSEQLTSGGA SVVcFLNNFY PKDINVKWKI DATA SEQUENCE DGSERQNGVL NSWTDQDSKD STYSMSSTLT LTKDEYERHN SYTcEATHKT DATA SEQUENCE STSPIVKSFN RNEC 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 Q HA 0.000 nan 4.340 nan 0.000 0.214 1 Q C 0.000 175.983 176.000 -0.028 0.000 1.003 1 Q CA 0.000 55.782 55.803 -0.036 0.000 1.022 1 Q CB 0.000 28.725 28.738 -0.021 0.000 1.108 2 I N 2.436 122.989 120.570 -0.029 0.000 2.337 2 I HA 0.176 4.670 4.170 0.540 0.000 0.285 2 I C 0.109 176.220 176.117 -0.010 0.000 1.041 2 I CA -0.781 60.507 61.300 -0.021 0.000 1.199 2 I CB 1.025 39.007 38.000 -0.030 0.000 1.370 2 I HN 0.213 nan 8.210 nan 0.000 0.470 3 Q N 6.447 126.247 119.800 0.001 0.000 2.311 3 Q HA 0.285 4.949 4.340 0.540 0.000 0.272 3 Q C -0.381 175.628 176.000 0.015 0.000 1.012 3 Q CA 0.200 56.011 55.803 0.012 0.000 0.891 3 Q CB 1.423 30.172 28.738 0.018 0.000 1.201 3 Q HN 0.462 nan 8.270 nan 0.000 0.391 4 M N 2.719 122.331 119.600 0.020 0.000 2.060 4 M HA 0.189 4.994 4.480 0.540 0.000 0.342 4 M C -0.595 175.731 176.300 0.043 0.000 1.031 4 M CA -0.421 54.889 55.300 0.016 0.000 0.981 4 M CB 0.517 33.108 32.600 -0.015 0.000 1.376 4 M HN 0.250 nan 8.290 nan 0.000 0.397 5 T N 2.621 117.207 114.554 0.053 0.000 2.738 5 T HA 0.282 4.956 4.350 0.540 0.000 0.294 5 T C 0.218 174.971 174.700 0.088 0.000 0.914 5 T CA -0.228 61.913 62.100 0.068 0.000 1.052 5 T CB 0.598 69.503 68.868 0.061 0.000 0.897 5 T HN 0.540 nan 8.240 nan 0.000 0.522 6 Q N 2.829 122.692 119.800 0.106 0.000 2.245 6 Q HA 0.591 5.255 4.340 0.540 0.000 0.256 6 Q C -0.684 175.404 176.000 0.145 0.000 0.942 6 Q CA -0.618 55.273 55.803 0.147 0.000 0.896 6 Q CB 0.896 29.741 28.738 0.177 0.000 1.272 6 Q HN 0.793 nan 8.270 nan 0.000 0.442 7 S N 2.747 118.546 115.700 0.164 0.000 2.567 7 S HA 0.635 5.429 4.470 0.540 0.000 0.270 7 S C -2.942 171.730 174.600 0.120 0.000 1.152 7 S CA -1.182 57.093 58.200 0.124 0.000 0.835 7 S CB 1.704 64.960 63.200 0.094 0.000 1.115 7 S HN 0.593 nan 8.310 nan 0.000 0.459 8 P HA 0.348 nan 4.420 nan 0.000 0.277 8 P C 0.220 177.567 177.300 0.079 0.000 1.271 8 P CA -0.533 62.608 63.100 0.069 0.000 0.795 8 P CB 0.637 32.365 31.700 0.048 0.000 1.101 9 S N -1.300 114.439 115.700 0.065 0.000 2.562 9 S HA 0.107 4.901 4.470 0.540 0.000 0.221 9 S C 0.776 175.406 174.600 0.049 0.000 0.975 9 S CA 0.229 58.467 58.200 0.063 0.000 0.918 9 S CB -0.560 62.670 63.200 0.051 0.000 0.772 9 S HN 0.797 nan 8.310 nan 0.000 0.531 10 S N 0.417 116.144 115.700 0.045 0.000 2.680 10 S HA 0.570 5.364 4.470 0.540 0.000 0.284 10 S C -1.702 172.925 174.600 0.045 0.000 1.055 10 S CA -1.281 56.945 58.200 0.043 0.000 0.849 10 S CB 0.742 63.959 63.200 0.029 0.000 1.068 10 S HN 0.662 nan 8.310 nan 0.000 0.453 11 L N -1.310 119.947 121.223 0.056 0.000 2.653 11 L HA 0.965 5.629 4.340 0.540 0.000 0.257 11 L C -1.252 175.666 176.870 0.079 0.000 0.969 11 L CA -0.426 54.447 54.840 0.054 0.000 0.869 11 L CB 1.593 43.674 42.059 0.036 0.000 1.439 11 L HN 0.725 nan 8.230 nan 0.000 0.414 12 S N 1.050 116.800 115.700 0.083 0.000 2.503 12 S HA 1.028 5.822 4.470 0.540 0.000 0.301 12 S C -0.471 174.178 174.600 0.082 0.000 1.087 12 S CA -0.092 58.176 58.200 0.114 0.000 1.042 12 S CB 1.650 64.939 63.200 0.149 0.000 1.043 12 S HN 1.227 nan 8.310 nan 0.000 0.489 13 A N 1.596 124.462 122.820 0.077 0.000 2.594 13 A HA 0.786 5.430 4.320 0.540 0.000 0.295 13 A C -0.481 177.122 177.584 0.033 0.000 1.071 13 A CA -0.811 51.251 52.037 0.041 0.000 0.685 13 A CB 1.088 20.097 19.000 0.015 0.000 1.285 13 A HN 0.640 nan 8.150 nan 0.000 0.405 14 S N 0.326 116.034 115.700 0.013 0.000 2.632 14 S HA 0.557 5.351 4.470 0.540 0.000 0.267 14 S C 0.217 174.808 174.600 -0.014 0.000 1.276 14 S CA -0.533 57.664 58.200 -0.005 0.000 0.998 14 S CB 0.388 63.581 63.200 -0.011 0.000 0.953 14 S HN 0.539 nan 8.310 nan 0.000 0.547 15 L N 1.545 122.754 121.223 -0.024 0.000 2.482 15 L HA 0.359 5.023 4.340 0.540 0.000 0.273 15 L C 1.749 178.601 176.870 -0.030 0.000 1.228 15 L CA 1.252 56.077 54.840 -0.025 0.000 0.827 15 L CB -0.548 41.494 42.059 -0.028 0.000 1.099 15 L HN 1.002 nan 8.230 nan 0.000 0.494 16 G N -0.064 108.715 108.800 -0.035 0.000 2.302 16 G HA2 -0.331 3.953 3.960 0.540 0.000 0.263 16 G HA3 -0.331 3.953 3.960 0.540 0.000 0.263 16 G C 0.408 175.280 174.900 -0.047 0.000 0.995 16 G CA 0.459 45.534 45.100 -0.040 0.000 0.622 16 G HN 0.653 nan 8.290 nan 0.000 0.538 17 E N 0.335 120.508 120.200 -0.044 0.000 2.373 17 E HA 0.524 5.198 4.350 0.540 0.000 0.263 17 E C 0.686 177.244 176.600 -0.070 0.000 1.073 17 E CA -0.780 55.593 56.400 -0.046 0.000 0.894 17 E CB 0.453 30.134 29.700 -0.032 0.000 1.008 17 E HN 0.414 nan 8.360 nan 0.000 0.420 18 R N 1.757 122.213 120.500 -0.074 0.000 2.573 18 R HA 0.513 5.177 4.340 0.540 0.000 0.272 18 R C -1.329 174.909 176.300 -0.103 0.000 1.009 18 R CA -0.595 55.443 56.100 -0.103 0.000 1.059 18 R CB 1.137 31.382 30.300 -0.092 0.000 1.112 18 R HN 0.324 nan 8.270 nan 0.000 0.517 19 V N 1.011 120.838 119.914 -0.144 0.000 3.049 19 V HA 0.381 4.825 4.120 0.540 0.000 0.309 19 V C -1.067 174.926 176.094 -0.168 0.000 1.148 19 V CA -0.841 61.375 62.300 -0.140 0.000 0.990 19 V CB 2.532 34.259 31.823 -0.160 0.000 1.039 19 V HN 0.827 nan 8.190 nan 0.000 0.430 20 S N 3.926 119.549 115.700 -0.129 0.000 2.395 20 S HA 0.542 5.336 4.470 0.540 0.000 0.207 20 S C -0.478 174.068 174.600 -0.090 0.000 1.454 20 S CA -0.503 57.624 58.200 -0.122 0.000 1.211 20 S CB 0.330 63.491 63.200 -0.065 0.000 1.093 20 S HN 0.525 nan 8.310 nan 0.000 0.472 21 L N 2.298 123.424 121.223 -0.162 0.000 2.439 21 L HA 0.489 5.153 4.340 0.540 0.000 0.269 21 L C 0.311 177.259 176.870 0.130 0.000 1.179 21 L CA -0.081 54.734 54.840 -0.042 0.000 0.828 21 L CB 0.290 42.267 42.059 -0.138 0.000 1.106 21 L HN 0.368 nan 8.230 nan 0.000 0.467 22 T N 0.492 115.212 114.554 0.277 0.000 2.886 22 T HA 0.391 5.065 4.350 0.540 0.000 0.292 22 T C -0.875 174.039 174.700 0.358 0.000 1.012 22 T CA -0.395 61.907 62.100 0.337 0.000 0.982 22 T CB 1.720 70.702 68.868 0.190 0.000 1.018 22 T HN 0.547 nan 8.240 nan 0.000 0.451 23 c N 2.671 121.481 118.600 0.350 0.000 2.369 23 c HA 0.596 5.490 4.570 0.540 0.000 0.322 23 c C 0.216 174.427 174.090 0.202 0.000 1.258 23 c CA -0.783 55.655 56.329 0.183 0.000 1.487 23 c CB 0.593 43.074 42.510 -0.048 0.000 2.165 23 c HN 0.785 nan 8.230 nan 0.000 0.483 24 R N 2.397 122.982 120.500 0.143 0.000 2.295 24 R HA 0.637 5.301 4.340 0.540 0.000 0.324 24 R C -0.233 176.133 176.300 0.110 0.000 0.968 24 R CA -0.064 56.118 56.100 0.137 0.000 0.837 24 R CB 1.509 31.864 30.300 0.092 0.000 1.133 24 R HN 0.865 nan 8.270 nan 0.000 0.450 25 A N 1.550 124.455 122.820 0.142 0.000 2.304 25 A HA 0.211 4.855 4.320 0.540 0.000 0.301 25 A C 0.819 178.443 177.584 0.067 0.000 1.132 25 A CA -0.503 51.585 52.037 0.084 0.000 0.819 25 A CB 0.872 19.928 19.000 0.094 0.000 1.094 25 A HN 0.812 nan 8.150 nan 0.000 0.492 26 S N 0.704 116.427 115.700 0.037 0.000 2.671 26 S HA 0.286 5.080 4.470 0.540 0.000 0.220 26 S C 0.344 174.955 174.600 0.018 0.000 0.951 26 S CA 0.043 58.259 58.200 0.027 0.000 0.932 26 S CB -0.308 62.902 63.200 0.017 0.000 0.777 26 S HN 0.726 nan 8.310 nan 0.000 0.508 27 Q N -0.087 119.726 119.800 0.023 0.000 2.633 27 Q HA 0.280 4.944 4.340 0.540 0.000 0.289 27 Q C -1.549 174.465 176.000 0.023 0.000 0.940 27 Q CA -0.852 54.957 55.803 0.011 0.000 0.785 27 Q CB 1.062 29.795 28.738 -0.009 0.000 1.467 27 Q HN 0.113 nan 8.270 nan 0.000 0.401 28 E N 2.086 122.293 120.200 0.012 0.000 2.366 28 E HA 0.063 4.737 4.350 0.540 0.000 0.266 28 E C 0.304 176.903 176.600 -0.002 0.000 1.015 28 E CA 0.470 56.883 56.400 0.022 0.000 0.906 28 E CB 0.523 30.226 29.700 0.006 0.000 0.979 28 E HN 0.570 nan 8.360 nan 0.000 0.443 29 I N -1.081 119.510 120.570 0.036 0.000 4.240 29 I HA 0.094 4.588 4.170 0.540 0.000 0.331 29 I C -0.024 176.123 176.117 0.048 0.000 1.381 29 I CA -0.481 60.801 61.300 -0.030 0.000 1.136 29 I CB 0.276 38.233 38.000 -0.071 0.000 1.137 29 I HN 0.174 nan 8.210 nan 0.000 0.411 30 S N 1.955 117.729 115.700 0.123 0.000 3.559 30 S HA -0.181 4.613 4.470 0.540 0.000 0.369 30 S C 1.281 176.051 174.600 0.284 0.000 0.987 30 S CA 0.704 59.014 58.200 0.183 0.000 1.187 30 S CB -2.456 60.834 63.200 0.150 0.000 0.914 30 S HN 1.580 nan 8.310 nan 0.000 0.480 31 G N -0.468 108.514 108.800 0.303 0.000 2.225 31 G HA2 -0.368 3.916 3.960 0.540 0.000 0.267 31 G HA3 -0.368 3.916 3.960 0.540 0.000 0.267 31 G C -0.063 174.788 174.900 -0.083 0.000 1.024 31 G CA 0.557 45.792 45.100 0.225 0.000 0.784 31 G HN 0.782 nan 8.290 nan 0.000 0.507 32 Y N -0.472 119.604 120.300 -0.373 0.000 2.740 32 Y HA 0.400 5.269 4.550 0.532 0.000 0.356 32 Y C 1.462 176.931 175.900 -0.718 0.000 1.101 32 Y CA -0.670 56.968 58.100 -0.771 0.000 1.477 32 Y CB 0.065 37.931 38.460 -0.991 0.000 1.296 32 Y HN 0.288 nan 8.280 nan 0.000 0.507 33 L N 0.349 121.348 121.223 -0.374 0.000 2.418 33 L HA 0.440 5.104 4.340 0.540 0.000 0.265 33 L C 0.182 177.039 176.870 -0.023 0.000 1.143 33 L CA 0.272 54.894 54.840 -0.362 0.000 0.809 33 L CB 1.544 43.149 42.059 -0.757 0.000 1.124 33 L HN 0.176 nan 8.230 nan 0.000 0.456 34 S N 2.810 118.489 115.700 -0.036 0.000 2.564 34 S HA 0.597 5.391 4.470 0.540 0.000 0.274 34 S C -1.949 172.671 174.600 0.034 0.000 1.124 34 S CA -0.567 57.717 58.200 0.140 0.000 0.869 34 S CB 1.111 64.415 63.200 0.172 0.000 1.105 34 S HN 0.511 nan 8.310 nan 0.000 0.472 35 W N 3.500 124.898 121.300 0.164 0.000 2.600 35 W HA 0.616 5.600 4.660 0.539 0.000 0.325 35 W C -0.634 175.994 176.519 0.181 0.000 1.034 35 W CA -0.607 56.853 57.345 0.192 0.000 1.226 35 W CB 1.365 30.944 29.460 0.197 0.000 1.379 35 W HN 0.451 nan 8.180 nan 0.000 0.466 36 L N 2.519 124.030 121.223 0.480 0.000 2.352 36 L HA 0.569 5.233 4.340 0.540 0.000 0.269 36 L C -0.110 176.908 176.870 0.246 0.000 1.034 36 L CA -1.167 53.862 54.840 0.314 0.000 0.806 36 L CB 1.832 44.080 42.059 0.316 0.000 1.244 36 L HN 0.345 nan 8.230 nan 0.000 0.447 37 Q N 2.304 122.127 119.800 0.039 0.000 2.303 37 Q HA 0.259 4.923 4.340 0.540 0.000 0.267 37 Q C -1.426 174.443 176.000 -0.218 0.000 1.011 37 Q CA -0.523 55.127 55.803 -0.254 0.000 0.740 37 Q CB 2.092 30.631 28.738 -0.331 0.000 1.250 37 Q HN 0.578 nan 8.270 nan 0.000 0.458 38 Q N 3.317 122.964 119.800 -0.255 0.000 2.314 38 Q HA 0.312 4.976 4.340 0.540 0.000 0.259 38 Q C -1.132 174.719 176.000 -0.248 0.000 0.951 38 Q CA -0.520 55.191 55.803 -0.154 0.000 0.909 38 Q CB 1.212 29.943 28.738 -0.011 0.000 1.236 38 Q HN 0.351 nan 8.270 nan 0.000 0.444 39 K N 3.793 124.081 120.400 -0.187 0.000 2.126 39 K HA 0.237 4.881 4.320 0.540 0.000 0.257 39 K C -1.921 174.585 176.600 -0.157 0.000 1.007 39 K CA -1.819 54.354 56.287 -0.191 0.000 0.928 39 K CB 0.767 33.202 32.500 -0.109 0.000 1.013 39 K HN 0.335 nan 8.250 nan 0.000 0.473 40 P HA -0.150 nan 4.420 nan 0.000 0.218 40 P C -0.066 177.217 177.300 -0.028 0.000 1.148 40 P CA 1.161 64.208 63.100 -0.087 0.000 0.822 40 P CB 0.119 31.809 31.700 -0.017 0.000 0.784 41 D N -1.762 118.627 120.400 -0.019 0.000 2.378 41 D HA -0.007 4.957 4.640 0.540 0.000 0.227 41 D C 1.505 177.795 176.300 -0.016 0.000 1.012 41 D CA 1.054 55.050 54.000 -0.007 0.000 0.905 41 D CB -0.771 40.028 40.800 -0.002 0.000 0.895 41 D HN 0.274 nan 8.370 nan 0.000 0.532 42 G N -0.491 108.292 108.800 -0.029 0.000 2.475 42 G HA2 -0.271 4.013 3.960 0.540 0.000 0.209 42 G HA3 -0.271 4.013 3.960 0.540 0.000 0.209 42 G C 0.568 175.449 174.900 -0.033 0.000 1.127 42 G CA 0.034 45.118 45.100 -0.027 0.000 0.681 42 G HN 0.463 nan 8.290 nan 0.000 0.517 43 T N 2.455 116.988 114.554 -0.034 0.000 2.781 43 T HA 0.286 4.960 4.350 0.540 0.000 0.270 43 T C 0.589 175.263 174.700 -0.044 0.000 1.022 43 T CA 1.116 63.194 62.100 -0.036 0.000 1.144 43 T CB 0.035 68.880 68.868 -0.037 0.000 1.039 43 T HN 0.464 nan 8.240 nan 0.000 0.494 44 I N 3.615 124.165 120.570 -0.033 0.000 2.441 44 I HA 0.565 5.059 4.170 0.540 0.000 0.295 44 I C 0.141 176.241 176.117 -0.029 0.000 0.994 44 I CA -0.802 60.484 61.300 -0.024 0.000 1.144 44 I CB 1.916 39.914 38.000 -0.003 0.000 1.314 44 I HN 0.423 nan 8.210 nan 0.000 0.445 45 K N 5.664 126.045 120.400 -0.031 0.000 2.501 45 K HA 0.432 5.077 4.320 0.540 0.000 0.252 45 K C -1.192 175.395 176.600 -0.023 0.000 0.934 45 K CA -0.810 55.452 56.287 -0.042 0.000 0.797 45 K CB 2.733 35.194 32.500 -0.065 0.000 1.270 45 K HN 0.617 nan 8.250 nan 0.000 0.431 46 R N 3.789 124.271 120.500 -0.030 0.000 2.410 46 R HA 0.207 4.871 4.340 0.540 0.000 0.288 46 R C -0.022 176.268 176.300 -0.017 0.000 1.051 46 R CA -0.269 55.832 56.100 0.003 0.000 1.021 46 R CB 0.706 30.987 30.300 -0.031 0.000 1.032 46 R HN 0.568 nan 8.270 nan 0.000 0.481 47 L N 4.125 125.374 121.223 0.043 0.000 2.453 47 L HA 0.382 5.046 4.340 0.540 0.000 0.190 47 L C 0.325 177.246 176.870 0.086 0.000 1.093 47 L CA 0.839 55.660 54.840 -0.031 0.000 0.834 47 L CB 0.203 42.190 42.059 -0.120 0.000 1.090 47 L HN 0.571 nan 8.230 nan 0.000 0.489 48 I N -0.884 119.828 120.570 0.237 0.000 2.646 48 I HA 0.343 4.837 4.170 0.540 0.000 0.299 48 I C -1.149 175.235 176.117 0.445 0.000 1.036 48 I CA -0.986 60.519 61.300 0.342 0.000 1.074 48 I CB 2.119 40.322 38.000 0.338 0.000 1.258 48 I HN 0.045 nan 8.210 nan 0.000 0.430 49 Y N 3.048 123.431 120.300 0.138 0.000 2.655 49 Y HA 0.724 5.595 4.550 0.535 0.000 0.336 49 Y C 0.184 176.152 175.900 0.114 0.000 1.154 49 Y CA -1.660 56.515 58.100 0.124 0.000 1.055 49 Y CB 0.972 39.451 38.460 0.032 0.000 1.295 49 Y HN 0.763 nan 8.280 nan 0.000 0.465 50 A N 0.793 123.490 122.820 -0.205 0.000 2.860 50 A HA 0.122 4.766 4.320 0.540 0.000 0.267 50 A C 1.590 179.049 177.584 -0.209 0.000 1.421 50 A CA 2.373 54.182 52.037 -0.381 0.000 0.831 50 A CB -2.348 16.226 19.000 -0.709 0.000 1.041 50 A HN 2.776 nan 8.150 nan 0.000 0.623 51 A N -2.802 119.989 122.820 -0.050 0.000 3.132 51 A HA 0.048 4.692 4.320 0.540 0.000 0.266 51 A C 1.671 179.354 177.584 0.164 0.000 1.216 51 A CA 2.664 54.764 52.037 0.104 0.000 0.985 51 A CB -2.103 17.010 19.000 0.188 0.000 1.102 51 A HN 2.801 nan 8.150 nan 0.000 0.833 52 S N -4.803 110.938 115.700 0.068 0.000 2.436 52 S HA 0.169 4.963 4.470 0.540 0.000 0.207 52 S C 0.028 174.647 174.600 0.031 0.000 0.847 52 S CA 0.976 59.224 58.200 0.079 0.000 1.623 52 S CB -0.689 62.552 63.200 0.069 0.000 1.267 52 S HN 1.124 nan 8.310 nan 0.000 0.591 53 T N 3.959 118.472 114.554 -0.068 0.000 2.729 53 T HA 0.585 5.259 4.350 0.540 0.000 0.296 53 T C -0.286 174.529 174.700 0.191 0.000 0.928 53 T CA -0.118 61.965 62.100 -0.028 0.000 1.045 53 T CB 0.720 69.417 68.868 -0.284 0.000 0.902 53 T HN 0.243 nan 8.240 nan 0.000 0.500 54 L N 3.809 125.135 121.223 0.172 0.000 2.426 54 L HA 0.257 4.921 4.340 0.540 0.000 0.271 54 L C 0.777 177.756 176.870 0.181 0.000 1.169 54 L CA 0.139 55.077 54.840 0.163 0.000 0.836 54 L CB 0.404 42.527 42.059 0.106 0.000 1.112 54 L HN 0.580 nan 8.230 nan 0.000 0.465 55 D N 0.039 120.502 120.400 0.105 0.000 2.377 55 D HA 0.106 5.070 4.640 0.540 0.000 0.245 55 D C -0.171 176.128 176.300 -0.002 0.000 1.196 55 D CA -0.004 54.002 54.000 0.010 0.000 0.962 55 D CB 0.759 41.511 40.800 -0.080 0.000 1.127 55 D HN 0.439 nan 8.370 nan 0.000 0.471 56 S N -0.280 115.402 115.700 -0.030 0.000 2.481 56 S HA 0.400 5.194 4.470 0.540 0.000 0.282 56 S C 1.028 175.611 174.600 -0.028 0.000 1.243 56 S CA 0.676 58.864 58.200 -0.019 0.000 1.078 56 S CB -0.580 62.602 63.200 -0.029 0.000 0.916 56 S HN 0.646 nan 8.310 nan 0.000 0.495 57 G N 3.621 112.413 108.800 -0.014 0.000 2.376 57 G HA2 -0.231 4.053 3.960 0.540 0.000 0.208 57 G HA3 -0.231 4.053 3.960 0.540 0.000 0.208 57 G C 0.080 174.967 174.900 -0.022 0.000 1.032 57 G CA -0.190 44.899 45.100 -0.018 0.000 0.641 57 G HN 0.962 nan 8.290 nan 0.000 0.503 58 V N 4.072 123.958 119.914 -0.047 0.000 2.493 58 V HA 0.300 4.744 4.120 0.540 0.000 0.292 58 V C -1.327 174.776 176.094 0.015 0.000 1.016 58 V CA -0.306 61.940 62.300 -0.090 0.000 1.097 58 V CB 0.846 32.578 31.823 -0.152 0.000 0.947 58 V HN 0.240 nan 8.190 nan 0.000 0.479 59 P HA 0.053 nan 4.420 nan 0.000 0.264 59 P C 0.246 177.668 177.300 0.203 0.000 1.183 59 P CA -0.128 63.072 63.100 0.167 0.000 0.763 59 P CB 0.417 32.278 31.700 0.268 0.000 0.807 60 K N 2.160 122.635 120.400 0.125 0.000 2.633 60 K HA -0.127 4.517 4.320 0.540 0.000 0.193 60 K C 1.385 178.043 176.600 0.096 0.000 1.033 60 K CA 0.747 57.096 56.287 0.103 0.000 0.980 60 K CB -0.436 32.101 32.500 0.061 0.000 0.800 60 K HN 0.443 nan 8.250 nan 0.000 0.493 61 R N -1.251 119.318 120.500 0.116 0.000 2.334 61 R HA 0.176 4.840 4.340 0.540 0.000 0.216 61 R C -0.287 175.961 176.300 -0.088 0.000 0.905 61 R CA -0.083 56.015 56.100 -0.003 0.000 1.064 61 R CB 0.064 30.327 30.300 -0.062 0.000 1.046 61 R HN -0.091 nan 8.270 nan 0.000 0.508 62 F N 1.892 121.822 119.950 -0.033 0.000 2.399 62 F HA 0.387 5.241 4.527 0.546 0.000 0.334 62 F C 0.237 176.007 175.800 -0.050 0.000 1.097 62 F CA -0.343 57.620 58.000 -0.061 0.000 1.076 62 F CB 1.976 40.954 39.000 -0.037 0.000 1.162 62 F HN 0.049 nan 8.300 nan 0.000 0.495 63 S N 1.281 117.034 115.700 0.087 0.000 2.652 63 S HA 0.630 5.424 4.470 0.540 0.000 0.273 63 S C -0.665 173.952 174.600 0.027 0.000 1.172 63 S CA -0.942 57.291 58.200 0.054 0.000 1.009 63 S CB 0.741 63.953 63.200 0.020 0.000 1.094 63 S HN 0.948 nan 8.310 nan 0.000 0.471 64 G N 1.622 110.470 108.800 0.080 0.000 2.476 64 G HA2 0.694 4.978 3.960 0.540 0.000 0.286 64 G HA3 0.694 4.978 3.960 0.540 0.000 0.286 64 G C -0.240 174.742 174.900 0.137 0.000 1.177 64 G CA -0.231 44.954 45.100 0.141 0.000 0.870 64 G HN 1.776 nan 8.290 nan 0.000 0.528 65 S N -0.427 115.382 115.700 0.182 0.000 2.567 65 S HA 0.760 5.554 4.470 0.540 0.000 0.270 65 S C -0.831 173.849 174.600 0.133 0.000 1.152 65 S CA -1.126 57.146 58.200 0.120 0.000 0.835 65 S CB 2.095 65.330 63.200 0.059 0.000 1.115 65 S HN 1.249 nan 8.310 nan 0.000 0.459 66 R N -0.528 119.981 120.500 0.014 0.000 2.673 66 R HA 0.819 5.483 4.340 0.540 0.000 0.281 66 R C -1.621 174.565 176.300 -0.191 0.000 0.991 66 R CA -0.600 55.382 56.100 -0.198 0.000 0.896 66 R CB 1.920 31.983 30.300 -0.395 0.000 1.201 66 R HN 1.075 nan 8.270 nan 0.000 0.457 67 S N 1.349 116.908 115.700 -0.235 0.000 2.737 67 S HA 0.620 5.414 4.470 0.540 0.000 0.269 67 S C 0.477 174.976 174.600 -0.168 0.000 1.150 67 S CA -0.022 58.089 58.200 -0.148 0.000 1.077 67 S CB 1.268 64.421 63.200 -0.078 0.000 1.075 67 S HN 1.502 nan 8.310 nan 0.000 0.476 68 G N 3.169 111.876 108.800 -0.156 0.000 2.536 68 G HA2 -0.250 4.034 3.960 0.540 0.000 0.280 68 G HA3 -0.250 4.034 3.960 0.540 0.000 0.280 68 G C 0.446 175.236 174.900 -0.184 0.000 1.152 68 G CA 0.046 45.074 45.100 -0.121 0.000 0.970 68 G HN 1.556 nan 8.290 nan 0.000 0.549 69 S N 1.480 117.113 115.700 -0.112 0.000 2.588 69 S HA 0.445 5.239 4.470 0.540 0.000 0.245 69 S C -0.469 174.117 174.600 -0.023 0.000 1.021 69 S CA 0.248 58.416 58.200 -0.055 0.000 1.006 69 S CB 0.287 63.512 63.200 0.041 0.000 0.830 69 S HN 0.486 nan 8.310 nan 0.000 0.468 70 D N 1.037 121.350 120.400 -0.146 0.000 2.414 70 D HA 0.386 5.350 4.640 0.540 0.000 0.232 70 D C -1.057 175.179 176.300 -0.108 0.000 1.070 70 D CA -0.228 53.757 54.000 -0.025 0.000 0.839 70 D CB 0.785 41.581 40.800 -0.007 0.000 1.079 70 D HN 0.177 nan 8.370 nan 0.000 0.521 71 Y N 0.913 121.281 120.300 0.113 0.000 2.360 71 Y HA 0.581 5.463 4.550 0.554 0.000 0.337 71 Y C 0.325 176.413 175.900 0.312 0.000 1.039 71 Y CA -0.600 57.609 58.100 0.182 0.000 1.109 71 Y CB 1.794 40.344 38.460 0.150 0.000 1.201 71 Y HN 0.181 nan 8.280 nan 0.000 0.458 72 S N 3.157 119.114 115.700 0.429 0.000 2.536 72 S HA 0.539 5.333 4.470 0.540 0.000 0.287 72 S C -1.819 172.870 174.600 0.148 0.000 1.101 72 S CA -0.651 57.735 58.200 0.309 0.000 0.950 72 S CB 1.748 65.027 63.200 0.132 0.000 1.056 72 S HN 0.467 nan 8.310 nan 0.000 0.481 73 L N 2.973 124.071 121.223 -0.208 0.000 2.305 73 L HA 0.684 5.348 4.340 0.540 0.000 0.284 73 L C -0.678 175.970 176.870 -0.369 0.000 1.013 73 L CA 0.246 54.752 54.840 -0.557 0.000 0.819 73 L CB 0.986 42.167 42.059 -1.464 0.000 1.227 73 L HN 0.644 nan 8.230 nan 0.000 0.417 74 T N 6.756 121.160 114.554 -0.249 0.000 2.792 74 T HA 0.586 5.260 4.350 0.540 0.000 0.280 74 T C -0.076 174.444 174.700 -0.299 0.000 0.990 74 T CA -0.147 61.816 62.100 -0.228 0.000 0.960 74 T CB 0.818 69.604 68.868 -0.136 0.000 0.939 74 T HN 0.435 nan 8.240 nan 0.000 0.439 75 I N 3.714 124.053 120.570 -0.384 0.000 2.328 75 I HA 0.296 4.790 4.170 0.540 0.000 0.287 75 I C 0.495 176.409 176.117 -0.338 0.000 1.012 75 I CA -0.700 60.274 61.300 -0.543 0.000 1.195 75 I CB 1.198 38.779 38.000 -0.699 0.000 1.350 75 I HN 0.608 nan 8.210 nan 0.000 0.464 76 S N 3.759 119.294 115.700 -0.274 0.000 2.480 76 S HA 0.419 5.213 4.470 0.540 0.000 0.286 76 S C 0.204 174.706 174.600 -0.164 0.000 1.180 76 S CA -0.651 57.446 58.200 -0.173 0.000 1.075 76 S CB 1.590 64.717 63.200 -0.120 0.000 0.996 76 S HN 0.755 nan 8.310 nan 0.000 0.487 77 S N 2.307 117.933 115.700 -0.123 0.000 3.551 77 S HA -0.145 4.649 4.470 0.540 0.000 0.547 77 S C -0.210 174.320 174.600 -0.117 0.000 0.699 77 S CA -0.394 57.748 58.200 -0.097 0.000 1.399 77 S CB -1.560 61.595 63.200 -0.074 0.000 0.922 77 S HN 0.771 nan 8.310 nan 0.000 0.818 78 L N 4.228 125.388 121.223 -0.105 0.000 2.369 78 L HA 0.312 4.976 4.340 0.540 0.000 0.279 78 L C 1.041 177.890 176.870 -0.036 0.000 1.108 78 L CA 0.102 54.889 54.840 -0.090 0.000 0.852 78 L CB 0.547 42.566 42.059 -0.066 0.000 1.169 78 L HN 0.640 nan 8.230 nan 0.000 0.452 79 E N 1.558 121.750 120.200 -0.012 0.000 2.254 79 E HA 0.245 4.919 4.350 0.540 0.000 0.258 79 E C 0.605 177.237 176.600 0.053 0.000 1.033 79 E CA -0.674 55.737 56.400 0.017 0.000 0.893 79 E CB 1.409 31.127 29.700 0.030 0.000 1.204 79 E HN 0.494 nan 8.360 nan 0.000 0.425 80 S N 0.842 116.569 115.700 0.045 0.000 2.365 80 S HA -0.207 4.587 4.470 0.540 0.000 0.225 80 S C 1.473 176.153 174.600 0.134 0.000 1.039 80 S CA 1.329 59.566 58.200 0.062 0.000 1.033 80 S CB -0.222 62.990 63.200 0.020 0.000 0.887 80 S HN 0.449 nan 8.310 nan 0.000 0.447 81 E N 0.814 121.090 120.200 0.127 0.000 2.219 81 E HA -0.192 4.482 4.350 0.540 0.000 0.198 81 E C 1.184 177.909 176.600 0.210 0.000 0.998 81 E CA 1.120 57.614 56.400 0.156 0.000 0.818 81 E CB -0.394 29.382 29.700 0.127 0.000 0.741 81 E HN 0.513 nan 8.360 nan 0.000 0.477 82 D N 0.389 120.930 120.400 0.235 0.000 2.351 82 D HA -0.117 4.847 4.640 0.540 0.000 0.216 82 D C 0.607 177.092 176.300 0.308 0.000 0.968 82 D CA 0.295 54.478 54.000 0.306 0.000 0.899 82 D CB -0.472 40.451 40.800 0.205 0.000 0.907 82 D HN 0.136 nan 8.370 nan 0.000 0.514 83 F N 1.347 121.360 119.950 0.106 0.000 2.502 83 F HA 0.353 5.211 4.527 0.552 0.000 0.361 83 F C 0.148 175.974 175.800 0.044 0.000 1.157 83 F CA -0.471 57.575 58.000 0.078 0.000 1.096 83 F CB -0.076 38.946 39.000 0.036 0.000 1.141 83 F HN -0.065 nan 8.300 nan 0.000 0.579 84 A N 4.150 126.747 122.820 -0.371 0.000 2.809 84 A HA 0.536 5.180 4.320 0.540 0.000 0.310 84 A C -1.792 175.531 177.584 -0.435 0.000 1.138 84 A CA -0.845 50.847 52.037 -0.575 0.000 0.610 84 A CB 0.555 19.253 19.000 -0.503 0.000 1.432 84 A HN 0.441 nan 8.150 nan 0.000 0.597 85 D N -0.203 119.875 120.400 -0.537 0.000 2.629 85 D HA 0.650 5.614 4.640 0.540 0.000 0.250 85 D C -1.762 174.128 176.300 -0.682 0.000 1.126 85 D CA 0.392 54.112 54.000 -0.468 0.000 0.852 85 D CB 1.079 41.622 40.800 -0.428 0.000 1.335 85 D HN 0.318 nan 8.370 nan 0.000 0.518 86 Y N 1.381 121.486 120.300 -0.325 0.000 2.420 86 Y HA 0.540 5.415 4.550 0.542 0.000 0.334 86 Y C -0.476 175.291 175.900 -0.221 0.000 1.094 86 Y CA -0.648 57.368 58.100 -0.141 0.000 1.126 86 Y CB 1.261 39.755 38.460 0.057 0.000 1.217 86 Y HN 0.248 nan 8.280 nan 0.000 0.462 87 Y N 0.665 121.229 120.300 0.441 0.000 2.457 87 Y HA 0.457 5.355 4.550 0.579 0.000 0.343 87 Y C -0.332 175.734 175.900 0.277 0.000 0.994 87 Y CA -1.839 56.451 58.100 0.316 0.000 1.031 87 Y CB 1.356 39.920 38.460 0.175 0.000 1.246 87 Y HN 0.785 nan 8.280 nan 0.000 0.449 88 c N 2.866 121.524 118.600 0.096 0.000 2.401 88 c HA 0.864 5.758 4.570 0.540 0.000 0.365 88 c C -0.581 173.424 174.090 -0.141 0.000 1.250 88 c CA -0.853 55.157 56.329 -0.532 0.000 2.131 88 c CB 0.286 42.086 42.510 -1.183 0.000 2.445 88 c HN 0.755 nan 8.230 nan 0.000 0.550 89 L N 3.736 124.840 121.223 -0.198 0.000 2.381 89 L HA 0.601 5.266 4.340 0.540 0.000 0.274 89 L C -0.522 176.243 176.870 -0.175 0.000 0.988 89 L CA -0.227 54.494 54.840 -0.198 0.000 0.824 89 L CB 1.818 43.776 42.059 -0.168 0.000 1.263 89 L HN 0.969 nan 8.230 nan 0.000 0.410 90 Q N 3.873 123.564 119.800 -0.181 0.000 2.348 90 Q HA 0.426 5.090 4.340 0.540 0.000 0.265 90 Q C -1.261 174.730 176.000 -0.014 0.000 0.998 90 Q CA -0.245 55.478 55.803 -0.134 0.000 0.831 90 Q CB 1.042 29.680 28.738 -0.168 0.000 1.251 90 Q HN 0.605 nan 8.270 nan 0.000 0.456 91 Y N 0.889 121.133 120.300 -0.094 0.000 2.774 91 Y HA 0.777 5.657 4.550 0.549 0.000 0.305 91 Y C 0.695 176.616 175.900 0.035 0.000 1.067 91 Y CA -0.542 57.492 58.100 -0.110 0.000 1.304 91 Y CB -0.068 38.237 38.460 -0.259 0.000 1.209 91 Y HN 0.648 nan 8.280 nan 0.000 0.543 92 A N 0.028 122.753 122.820 -0.159 0.000 1.887 92 A HA 0.187 4.831 4.320 0.540 0.000 0.212 92 A C 1.061 178.549 177.584 -0.161 0.000 1.198 92 A CA 0.904 52.712 52.037 -0.381 0.000 0.628 92 A CB -0.337 18.435 19.000 -0.381 0.000 0.847 92 A HN 0.378 nan 8.150 nan 0.000 0.449 93 S N -1.902 113.786 115.700 -0.020 0.000 2.536 93 S HA 0.471 5.265 4.470 0.540 0.000 0.298 93 S C 1.014 175.552 174.600 -0.103 0.000 1.083 93 S CA 0.247 58.423 58.200 -0.039 0.000 0.995 93 S CB 1.568 64.718 63.200 -0.084 0.000 1.058 93 S HN 0.479 nan 8.310 nan 0.000 0.488 94 S N 3.417 118.974 115.700 -0.238 0.000 2.429 94 S HA -0.107 4.687 4.470 0.540 0.000 0.263 94 S C -1.666 172.412 174.600 -0.871 0.000 1.084 94 S CA 1.816 59.675 58.200 -0.568 0.000 1.284 94 S CB -1.220 61.788 63.200 -0.321 0.000 1.192 94 S HN 0.786 nan 8.310 nan 0.000 0.436 95 P HA 0.083 nan 4.420 nan 0.000 0.263 95 P C -1.221 175.915 177.300 -0.274 0.000 1.276 95 P CA 0.065 62.963 63.100 -0.337 0.000 0.986 95 P CB -0.668 30.929 31.700 -0.171 0.000 1.105 96 Y N 2.111 122.365 120.300 -0.077 0.000 2.605 96 Y HA 0.153 5.032 4.550 0.547 0.000 0.336 96 Y C 1.643 177.436 175.900 -0.179 0.000 1.111 96 Y CA -0.086 57.928 58.100 -0.142 0.000 1.422 96 Y CB -0.349 38.008 38.460 -0.172 0.000 1.193 96 Y HN 0.279 nan 8.280 nan 0.000 0.526 97 T N 1.071 115.606 114.554 -0.030 0.000 2.855 97 T HA 0.715 5.389 4.350 0.540 0.000 0.281 97 T C -0.628 173.990 174.700 -0.136 0.000 1.007 97 T CA -0.817 61.257 62.100 -0.042 0.000 1.009 97 T CB 0.985 69.851 68.868 -0.004 0.000 0.983 97 T HN 0.209 nan 8.240 nan 0.000 0.455 98 F N 0.744 120.680 119.950 -0.024 0.000 2.440 98 F HA 0.668 5.151 4.527 -0.074 0.000 0.328 98 F C 1.396 177.177 175.800 -0.031 0.000 1.070 98 F CA -0.397 57.569 58.000 -0.056 0.000 1.011 98 F CB 1.206 40.128 39.000 -0.129 0.000 1.226 98 F HN 0.963 nan 8.300 nan 0.000 0.491 99 G N 0.079 109.016 108.800 0.228 0.000 2.611 99 G HA2 0.369 4.653 3.960 0.540 0.000 0.273 99 G HA3 0.369 4.653 3.960 0.540 0.000 0.273 99 G C 0.944 175.983 174.900 0.232 0.000 1.305 99 G CA -0.160 45.042 45.100 0.169 0.000 1.010 99 G HN 0.865 nan 8.290 nan 0.000 0.509 100 G N -1.439 107.488 108.800 0.211 0.000 2.395 100 G HA2 0.458 4.742 3.960 0.540 0.000 0.214 100 G HA3 0.458 4.742 3.960 0.540 0.000 0.214 100 G C 0.822 175.909 174.900 0.312 0.000 1.177 100 G CA 1.125 46.349 45.100 0.206 0.000 0.794 100 G HN 1.921 nan 8.290 nan 0.000 0.532 101 G N -2.732 106.245 108.800 0.294 0.000 2.321 101 G HA2 0.421 4.705 3.960 0.540 0.000 0.339 101 G HA3 0.421 4.705 3.960 0.540 0.000 0.339 101 G C -1.137 173.818 174.900 0.090 0.000 1.518 101 G CA -0.202 44.997 45.100 0.165 0.000 0.994 101 G HN 0.579 nan 8.290 nan 0.000 0.668 102 T N 1.009 115.570 114.554 0.011 0.000 3.071 102 T HA 0.572 5.246 4.350 0.540 0.000 0.311 102 T C -0.799 173.914 174.700 0.022 0.000 1.042 102 T CA -0.664 61.474 62.100 0.064 0.000 1.028 102 T CB 1.693 70.636 68.868 0.125 0.000 1.068 102 T HN 0.485 nan 8.240 nan 0.000 0.451 103 K N 2.470 122.885 120.400 0.025 0.000 2.334 103 K HA 0.531 5.175 4.320 0.540 0.000 0.265 103 K C -0.898 175.741 176.600 0.066 0.000 1.039 103 K CA -0.676 55.617 56.287 0.011 0.000 0.920 103 K CB 0.766 33.272 32.500 0.009 0.000 1.160 103 K HN 0.304 nan 8.250 nan 0.000 0.451 104 L N 3.911 125.191 121.223 0.095 0.000 2.268 104 L HA 0.227 4.891 4.340 0.540 0.000 0.289 104 L C -0.264 176.737 176.870 0.217 0.000 1.064 104 L CA -0.175 54.751 54.840 0.143 0.000 0.824 104 L CB 0.086 42.259 42.059 0.190 0.000 1.202 104 L HN 0.606 nan 8.230 nan 0.000 0.433 105 E N 4.671 125.009 120.200 0.229 0.000 2.202 105 E HA 0.487 5.162 4.350 0.540 0.000 0.272 105 E C -0.804 175.945 176.600 0.248 0.000 0.951 105 E CA -0.835 55.757 56.400 0.320 0.000 0.813 105 E CB 1.355 31.255 29.700 0.335 0.000 1.151 105 E HN 0.239 nan 8.360 nan 0.000 0.398 106 I N 2.980 123.672 120.570 0.204 0.000 2.517 106 I HA 0.025 4.519 4.170 0.540 0.000 0.285 106 I C -0.071 176.113 176.117 0.112 0.000 1.106 106 I CA -0.514 60.838 61.300 0.088 0.000 1.402 106 I CB -0.121 37.840 38.000 -0.065 0.000 1.399 106 I HN 0.641 nan 8.210 nan 0.000 0.535 107 L N 8.647 129.917 121.223 0.079 0.000 2.363 107 L HA 0.220 4.884 4.340 0.540 0.000 0.286 107 L C 0.563 177.334 176.870 -0.164 0.000 1.106 107 L CA 0.468 55.361 54.840 0.088 0.000 0.859 107 L CB -0.358 41.756 42.059 0.092 0.000 1.223 107 L HN 0.531 nan 8.230 nan 0.000 0.446 108 R N 2.540 122.669 120.500 -0.617 0.000 2.607 108 R HA 0.792 5.456 4.340 0.540 0.000 0.261 108 R C -0.521 175.412 176.300 -0.611 0.000 1.051 108 R CA -0.594 55.044 56.100 -0.770 0.000 1.110 108 R CB 1.285 30.902 30.300 -1.137 0.000 1.158 108 R HN 0.712 nan 8.270 nan 0.000 0.543 109 A N 1.759 124.378 122.820 -0.335 0.000 2.363 109 A HA 0.186 4.830 4.320 0.540 0.000 0.270 109 A C -0.738 176.827 177.584 -0.031 0.000 1.121 109 A CA -0.596 51.367 52.037 -0.122 0.000 0.800 109 A CB 0.293 19.252 19.000 -0.068 0.000 1.052 109 A HN 0.697 nan 8.150 nan 0.000 0.493 110 D N 0.456 120.932 120.400 0.128 0.000 2.567 110 D HA 0.287 5.251 4.640 0.540 0.000 0.228 110 D C 0.183 176.615 176.300 0.220 0.000 1.185 110 D CA 2.111 56.265 54.000 0.257 0.000 0.874 110 D CB 0.255 41.151 40.800 0.160 0.000 1.219 110 D HN 0.906 nan 8.370 nan 0.000 0.494 111 A N 0.641 123.671 122.820 0.351 0.000 2.541 111 A HA 0.602 5.246 4.320 0.540 0.000 0.285 111 A C -0.326 177.508 177.584 0.417 0.000 1.058 111 A CA -0.388 51.828 52.037 0.298 0.000 0.886 111 A CB 0.717 19.855 19.000 0.230 0.000 1.411 111 A HN 0.611 nan 8.150 nan 0.000 0.403 112 A N 4.599 127.616 122.820 0.329 0.000 2.445 112 A HA 0.673 5.317 4.320 0.540 0.000 0.242 112 A C -1.665 176.056 177.584 0.229 0.000 1.075 112 A CA -0.794 51.455 52.037 0.353 0.000 0.777 112 A CB -0.378 18.750 19.000 0.213 0.000 1.013 112 A HN 0.621 nan 8.150 nan 0.000 0.493 113 P HA 0.183 nan 4.420 nan 0.000 0.274 113 P C -0.429 176.898 177.300 0.045 0.000 1.260 113 P CA 0.073 63.194 63.100 0.035 0.000 0.793 113 P CB 0.453 31.988 31.700 -0.275 0.000 1.048 114 T N 0.074 114.660 114.554 0.053 0.000 3.226 114 T HA 0.266 4.940 4.350 0.540 0.000 0.378 114 T C -0.092 174.645 174.700 0.061 0.000 1.380 114 T CA -0.428 61.706 62.100 0.056 0.000 1.396 114 T CB -0.124 68.787 68.868 0.071 0.000 1.044 114 T HN 0.080 nan 8.240 nan 0.000 0.586 115 V N 3.098 123.027 119.914 0.025 0.000 2.655 115 V HA 0.425 4.869 4.120 0.540 0.000 0.300 115 V C 0.480 176.627 176.094 0.089 0.000 1.044 115 V CA -0.358 61.959 62.300 0.028 0.000 1.095 115 V CB 0.581 32.376 31.823 -0.045 0.000 0.952 115 V HN 0.924 nan 8.190 nan 0.000 0.485 116 S N 5.029 120.836 115.700 0.177 0.000 2.737 116 S HA 0.531 5.325 4.470 0.540 0.000 0.269 116 S C -0.779 174.051 174.600 0.384 0.000 1.150 116 S CA -0.493 57.862 58.200 0.259 0.000 1.077 116 S CB 1.103 64.541 63.200 0.396 0.000 1.075 116 S HN 0.683 nan 8.310 nan 0.000 0.476 117 I N 3.335 124.020 120.570 0.191 0.000 2.441 117 I HA 0.556 5.050 4.170 0.540 0.000 0.287 117 I C -1.575 174.618 176.117 0.127 0.000 1.049 117 I CA -0.631 60.802 61.300 0.222 0.000 1.381 117 I CB 0.284 38.387 38.000 0.172 0.000 1.409 117 I HN 0.563 nan 8.210 nan 0.000 0.523 118 F N 7.788 127.654 119.950 -0.140 0.000 2.499 118 F HA 0.550 5.401 4.527 0.541 0.000 0.333 118 F C -2.235 173.302 175.800 -0.439 0.000 1.138 118 F CA -2.678 55.169 58.000 -0.255 0.000 0.945 118 F CB 1.040 39.931 39.000 -0.181 0.000 1.181 118 F HN 0.307 nan 8.300 nan 0.000 0.435 119 P HA 0.238 nan 4.420 nan 0.000 0.274 119 P C -2.552 174.521 177.300 -0.378 0.000 1.256 119 P CA -1.180 61.398 63.100 -0.870 0.000 0.795 119 P CB 0.177 31.192 31.700 -1.141 0.000 1.038 120 P HA -0.000 nan 4.420 nan 0.000 0.265 120 P C -0.164 177.052 177.300 -0.141 0.000 1.187 120 P CA 0.336 63.260 63.100 -0.293 0.000 0.766 120 P CB 0.139 31.570 31.700 -0.449 0.000 0.820 121 S N 0.898 116.539 115.700 -0.097 0.000 2.580 121 S HA 0.123 4.917 4.470 0.540 0.000 0.274 121 S C 1.296 175.882 174.600 -0.024 0.000 1.329 121 S CA 0.134 58.308 58.200 -0.043 0.000 1.036 121 S CB 0.514 63.696 63.200 -0.029 0.000 0.919 121 S HN 0.425 nan 8.310 nan 0.000 0.515 122 S N 1.960 117.658 115.700 -0.003 0.000 2.447 122 S HA -0.101 4.693 4.470 0.540 0.000 0.233 122 S C 1.236 175.841 174.600 0.008 0.000 1.006 122 S CA 0.949 59.157 58.200 0.013 0.000 0.957 122 S CB -0.622 62.589 63.200 0.018 0.000 0.773 122 S HN 0.829 nan 8.310 nan 0.000 0.507 123 E N 1.583 121.783 120.200 -0.000 0.000 2.072 123 E HA -0.075 4.599 4.350 0.540 0.000 0.190 123 E C 2.225 178.821 176.600 -0.007 0.000 0.982 123 E CA 1.041 57.440 56.400 -0.001 0.000 0.803 123 E CB -0.308 29.390 29.700 -0.003 0.000 0.755 123 E HN 0.700 nan 8.360 nan 0.000 0.453 124 Q N 0.501 120.289 119.800 -0.019 0.000 2.046 124 Q HA -0.153 4.511 4.340 0.540 0.000 0.200 124 Q C 2.153 178.142 176.000 -0.018 0.000 0.975 124 Q CA 1.012 56.797 55.803 -0.030 0.000 0.836 124 Q CB -0.098 28.604 28.738 -0.059 0.000 0.896 124 Q HN 0.296 nan 8.270 nan 0.000 0.428 125 L N 0.576 121.795 121.223 -0.007 0.000 2.021 125 L HA -0.239 4.425 4.340 0.540 0.000 0.215 125 L C 2.699 179.586 176.870 0.029 0.000 1.074 125 L CA 2.055 56.911 54.840 0.027 0.000 0.760 125 L CB -0.990 41.107 42.059 0.063 0.000 0.889 125 L HN 0.500 nan 8.230 nan 0.000 0.433 126 T N -4.866 109.701 114.554 0.021 0.000 3.072 126 T HA -0.057 4.617 4.350 0.540 0.000 0.266 126 T C 1.683 176.390 174.700 0.012 0.000 1.127 126 T CA 1.081 63.193 62.100 0.019 0.000 1.107 126 T CB -0.127 68.751 68.868 0.016 0.000 0.910 126 T HN 0.219 nan 8.240 nan 0.000 0.513 127 S N 0.480 116.184 115.700 0.005 0.000 2.489 127 S HA 0.410 5.204 4.470 0.540 0.000 0.228 127 S C 1.971 176.573 174.600 0.004 0.000 0.995 127 S CA 0.489 58.690 58.200 0.001 0.000 0.934 127 S CB -0.244 62.951 63.200 -0.008 0.000 0.771 127 S HN 0.947 nan 8.310 nan 0.000 0.522 128 G N 0.754 109.561 108.800 0.010 0.000 2.339 128 G HA2 -0.119 4.165 3.960 0.540 0.000 0.209 128 G HA3 -0.119 4.165 3.960 0.540 0.000 0.209 128 G C 0.336 175.245 174.900 0.016 0.000 1.015 128 G CA -0.327 44.784 45.100 0.017 0.000 0.635 128 G HN 0.815 nan 8.290 nan 0.000 0.499 129 G N -0.032 108.764 108.800 -0.007 0.000 2.547 129 G HA2 0.763 5.047 3.960 0.540 0.000 0.291 129 G HA3 0.763 5.047 3.960 0.540 0.000 0.291 129 G C -0.150 174.716 174.900 -0.057 0.000 1.211 129 G CA 0.341 45.424 45.100 -0.028 0.000 0.950 129 G HN 1.714 nan 8.290 nan 0.000 0.504 130 A N -0.032 122.719 122.820 -0.115 0.000 2.466 130 A HA 0.665 5.310 4.320 0.540 0.000 0.284 130 A C -0.422 176.967 177.584 -0.325 0.000 1.049 130 A CA -0.433 51.450 52.037 -0.256 0.000 0.760 130 A CB 1.300 20.106 19.000 -0.324 0.000 1.274 130 A HN 0.737 nan 8.150 nan 0.000 0.412 131 S N 0.877 116.382 115.700 -0.325 0.000 2.473 131 S HA 0.546 5.340 4.470 0.540 0.000 0.307 131 S C -0.317 174.071 174.600 -0.354 0.000 1.094 131 S CA -0.491 57.518 58.200 -0.317 0.000 1.070 131 S CB 1.599 64.663 63.200 -0.227 0.000 1.019 131 S HN 0.720 nan 8.310 nan 0.000 0.480 132 V N 4.117 123.802 119.914 -0.381 0.000 2.240 132 V HA 0.240 4.684 4.120 0.540 0.000 0.265 132 V C 0.129 176.179 176.094 -0.074 0.000 1.073 132 V CA -0.595 61.572 62.300 -0.221 0.000 0.857 132 V CB 0.572 32.313 31.823 -0.137 0.000 1.114 132 V HN 0.683 nan 8.190 nan 0.000 0.469 133 V N 3.150 122.982 119.914 -0.137 0.000 2.811 133 V HA 0.156 4.600 4.120 0.540 0.000 0.302 133 V C 0.384 176.368 176.094 -0.182 0.000 1.063 133 V CA 0.045 62.187 62.300 -0.263 0.000 1.088 133 V CB 1.399 32.856 31.823 -0.610 0.000 0.982 133 V HN 0.956 nan 8.190 nan 0.000 0.485 134 c N 6.953 125.420 118.600 -0.222 0.000 2.919 134 c HA 0.509 5.403 4.570 0.540 0.000 0.337 134 c C -0.575 173.401 174.090 -0.190 0.000 1.039 134 c CA -1.066 55.188 56.329 -0.124 0.000 1.373 134 c CB -0.947 41.560 42.510 -0.004 0.000 1.843 134 c HN 0.633 nan 8.230 nan 0.000 0.493 135 F N 4.922 124.859 119.950 -0.022 0.000 2.443 135 F HA 0.558 5.409 4.527 0.540 0.000 0.353 135 F C 0.259 176.037 175.800 -0.037 0.000 1.101 135 F CA -0.333 57.637 58.000 -0.050 0.000 1.226 135 F CB 0.676 39.635 39.000 -0.069 0.000 1.140 135 F HN 0.282 nan 8.300 nan 0.000 0.557 136 L N 4.282 125.590 121.223 0.142 0.000 2.388 136 L HA 0.337 5.001 4.340 0.540 0.000 0.267 136 L C -0.336 176.611 176.870 0.128 0.000 0.995 136 L CA -0.275 54.571 54.840 0.010 0.000 0.864 136 L CB 0.983 42.901 42.059 -0.235 0.000 1.216 136 L HN 0.552 nan 8.230 nan 0.000 0.430 137 N N 2.145 120.932 118.700 0.146 0.000 2.466 137 N HA 0.326 5.390 4.740 0.540 0.000 0.294 137 N C -0.303 175.347 175.510 0.233 0.000 1.129 137 N CA -0.807 52.351 53.050 0.181 0.000 0.931 137 N CB 0.787 39.323 38.487 0.082 0.000 1.193 137 N HN 0.543 nan 8.380 nan 0.000 0.500 138 N N 0.126 118.940 118.700 0.191 0.000 2.714 138 N HA -0.217 4.847 4.740 0.540 0.000 0.252 138 N C -1.092 174.549 175.510 0.220 0.000 1.014 138 N CA 0.462 53.592 53.050 0.132 0.000 0.735 138 N CB -1.352 37.178 38.487 0.073 0.000 0.924 138 N HN 0.361 nan 8.380 nan 0.000 0.540 139 F N -1.506 118.489 119.950 0.074 0.000 2.461 139 F HA 0.845 5.697 4.527 0.542 0.000 0.332 139 F C -0.100 175.860 175.800 0.266 0.000 1.073 139 F CA -1.582 56.476 58.000 0.097 0.000 1.017 139 F CB 0.896 39.815 39.000 -0.136 0.000 1.301 139 F HN 0.019 nan 8.300 nan 0.000 0.492 140 Y N 1.109 121.601 120.300 0.320 0.000 2.393 140 Y HA 0.371 5.245 4.550 0.539 0.000 0.320 140 Y C -3.058 173.132 175.900 0.485 0.000 1.241 140 Y CA -2.245 56.033 58.100 0.296 0.000 1.122 140 Y CB 1.560 40.111 38.460 0.152 0.000 1.322 140 Y HN 0.559 nan 8.280 nan 0.000 0.441 141 P HA 0.092 nan 4.420 nan 0.000 0.274 141 P C -0.001 177.263 177.300 -0.059 0.000 1.260 141 P CA -0.042 62.789 63.100 -0.448 0.000 0.793 141 P CB 1.311 32.881 31.700 -0.217 0.000 1.048 142 K N -0.268 119.931 120.400 -0.335 0.000 2.097 142 K HA -0.089 4.555 4.320 0.540 0.000 0.206 142 K C 0.158 176.917 176.600 0.265 0.000 1.049 142 K CA 0.904 56.955 56.287 -0.394 0.000 0.933 142 K CB -0.393 31.479 32.500 -1.046 0.000 0.717 142 K HN 0.421 nan 8.250 nan 0.000 0.442 143 D N 1.604 122.089 120.400 0.142 0.000 2.455 143 D HA -0.077 4.887 4.640 0.540 0.000 0.265 143 D C -0.333 176.190 176.300 0.371 0.000 1.284 143 D CA 0.976 55.116 54.000 0.234 0.000 0.944 143 D CB 0.234 41.120 40.800 0.144 0.000 1.121 143 D HN 0.254 nan 8.370 nan 0.000 0.525 144 I N 2.251 123.049 120.570 0.380 0.000 2.644 144 I HA 0.127 4.621 4.170 0.540 0.000 0.291 144 I C -1.075 175.110 176.117 0.113 0.000 1.180 144 I CA -0.842 60.536 61.300 0.130 0.000 1.040 144 I CB 2.068 39.884 38.000 -0.307 0.000 1.255 144 I HN 0.065 nan 8.210 nan 0.000 0.422 145 N N 5.934 124.659 118.700 0.041 0.000 2.421 145 N HA 0.572 5.636 4.740 0.540 0.000 0.285 145 N C -1.875 173.600 175.510 -0.059 0.000 1.027 145 N CA -0.289 52.779 53.050 0.030 0.000 0.918 145 N CB 1.822 40.334 38.487 0.043 0.000 1.152 145 N HN 0.293 nan 8.380 nan 0.000 0.485 146 V N 3.615 123.494 119.914 -0.059 0.000 2.487 146 V HA 0.413 4.857 4.120 0.540 0.000 0.298 146 V C -0.512 175.548 176.094 -0.056 0.000 1.028 146 V CA -0.712 61.514 62.300 -0.122 0.000 0.860 146 V CB 1.535 33.255 31.823 -0.172 0.000 0.991 146 V HN 0.685 nan 8.190 nan 0.000 0.427 147 K N 3.970 124.306 120.400 -0.106 0.000 2.292 147 K HA 0.450 5.094 4.320 0.540 0.000 0.257 147 K C -1.457 175.100 176.600 -0.073 0.000 0.940 147 K CA -0.474 55.800 56.287 -0.023 0.000 0.811 147 K CB 2.220 34.709 32.500 -0.018 0.000 1.120 147 K HN 0.549 nan 8.250 nan 0.000 0.428 148 W N 1.923 123.221 121.300 -0.004 0.000 2.512 148 W HA 0.342 5.326 4.660 0.539 0.000 0.335 148 W C -0.072 176.445 176.519 -0.002 0.000 1.088 148 W CA -0.384 56.967 57.345 0.009 0.000 1.236 148 W CB 1.366 30.837 29.460 0.019 0.000 1.307 148 W HN 0.205 nan 8.180 nan 0.000 0.567 149 K N 4.539 125.118 120.400 0.298 0.000 2.723 149 K HA 0.317 4.961 4.320 0.540 0.000 0.229 149 K C -0.975 175.652 176.600 0.045 0.000 1.022 149 K CA -0.490 55.870 56.287 0.120 0.000 1.045 149 K CB 0.975 33.493 32.500 0.031 0.000 1.227 149 K HN 0.336 nan 8.250 nan 0.000 0.516 150 I N 3.821 124.361 120.570 -0.052 0.000 2.436 150 I HA -0.014 4.480 4.170 0.540 0.000 0.289 150 I C 0.384 176.326 176.117 -0.292 0.000 1.083 150 I CA 0.286 61.359 61.300 -0.378 0.000 1.372 150 I CB 0.113 37.809 38.000 -0.507 0.000 1.408 150 I HN 0.679 nan 8.210 nan 0.000 0.516 151 D N 4.473 124.692 120.400 -0.302 0.000 3.565 151 D HA -0.215 4.749 4.640 0.540 0.000 0.257 151 D C 1.322 177.576 176.300 -0.077 0.000 1.938 151 D CA 1.314 55.234 54.000 -0.134 0.000 1.130 151 D CB -0.480 40.318 40.800 -0.002 0.000 0.859 151 D HN 0.740 nan 8.370 nan 0.000 1.039 152 G N -0.331 108.445 108.800 -0.039 0.000 2.505 152 G HA2 -0.173 4.111 3.960 0.540 0.000 0.220 152 G HA3 -0.173 4.111 3.960 0.540 0.000 0.220 152 G C 0.572 175.459 174.900 -0.020 0.000 1.145 152 G CA 1.976 47.060 45.100 -0.027 0.000 0.761 152 G HN 0.632 nan 8.290 nan 0.000 0.571 153 S N 0.087 115.777 115.700 -0.016 0.000 2.585 153 S HA 0.379 5.173 4.470 0.540 0.000 0.273 153 S C -0.103 174.495 174.600 -0.003 0.000 1.339 153 S CA -0.670 57.526 58.200 -0.008 0.000 1.028 153 S CB 2.126 65.326 63.200 -0.000 0.000 0.906 153 S HN 0.328 nan 8.310 nan 0.000 0.528 154 E N 1.148 121.357 120.200 0.015 0.000 2.259 154 E HA 0.282 4.956 4.350 0.540 0.000 0.281 154 E C -0.181 176.445 176.600 0.043 0.000 1.027 154 E CA -0.485 55.939 56.400 0.040 0.000 0.838 154 E CB 0.832 30.554 29.700 0.037 0.000 1.066 154 E HN 0.719 nan 8.360 nan 0.000 0.401 155 R N 2.651 123.196 120.500 0.074 0.000 2.803 155 R HA 0.307 4.971 4.340 0.540 0.000 0.276 155 R C 0.083 176.426 176.300 0.072 0.000 0.978 155 R CA -0.248 55.881 56.100 0.049 0.000 0.939 155 R CB 1.319 31.625 30.300 0.010 0.000 1.179 155 R HN 0.439 nan 8.270 nan 0.000 0.472 156 Q N 0.779 120.602 119.800 0.038 0.000 2.631 156 Q HA 0.272 4.936 4.340 0.540 0.000 0.220 156 Q C -0.448 175.554 176.000 0.004 0.000 0.819 156 Q CA -0.139 55.688 55.803 0.039 0.000 0.914 156 Q CB 0.419 29.182 28.738 0.042 0.000 1.248 156 Q HN 0.597 nan 8.270 nan 0.000 0.629 157 N N 1.019 119.717 118.700 -0.004 0.000 2.394 157 N HA 0.168 5.232 4.740 0.540 0.000 0.282 157 N C 0.259 175.740 175.510 -0.048 0.000 1.351 157 N CA 1.414 54.453 53.050 -0.017 0.000 0.936 157 N CB 0.400 38.881 38.487 -0.010 0.000 1.274 157 N HN 0.572 nan 8.380 nan 0.000 0.489 158 G N -0.024 108.738 108.800 -0.063 0.000 2.672 158 G HA2 -0.189 4.095 3.960 0.540 0.000 0.197 158 G HA3 -0.189 4.095 3.960 0.540 0.000 0.197 158 G C -0.237 174.566 174.900 -0.161 0.000 0.995 158 G CA -0.433 44.600 45.100 -0.113 0.000 0.754 158 G HN 0.400 nan 8.290 nan 0.000 0.505 159 V N 2.642 122.483 119.914 -0.122 0.000 2.555 159 V HA 0.572 5.016 4.120 0.540 0.000 0.286 159 V C 0.325 176.398 176.094 -0.035 0.000 1.044 159 V CA -0.327 61.909 62.300 -0.107 0.000 1.026 159 V CB 1.754 33.583 31.823 0.010 0.000 0.981 159 V HN 0.266 nan 8.190 nan 0.000 0.480 160 L N 5.843 127.045 121.223 -0.035 0.000 2.457 160 L HA 0.536 5.200 4.340 0.540 0.000 0.252 160 L C -0.309 176.587 176.870 0.043 0.000 1.132 160 L CA -0.150 54.693 54.840 0.005 0.000 0.938 160 L CB 0.619 42.662 42.059 -0.027 0.000 1.246 160 L HN 0.622 nan 8.230 nan 0.000 0.476 161 N N 1.592 120.347 118.700 0.091 0.000 2.503 161 N HA 0.389 5.453 4.740 0.540 0.000 0.267 161 N C -0.252 175.373 175.510 0.191 0.000 1.214 161 N CA 0.040 53.155 53.050 0.109 0.000 0.959 161 N CB 1.436 40.001 38.487 0.130 0.000 1.142 161 N HN 0.438 nan 8.380 nan 0.000 0.455 162 S N 1.021 116.837 115.700 0.193 0.000 2.461 162 S HA 0.226 5.020 4.470 0.540 0.000 0.245 162 S C -1.311 173.490 174.600 0.334 0.000 1.039 162 S CA -0.819 57.551 58.200 0.282 0.000 1.077 162 S CB -0.061 63.242 63.200 0.171 0.000 1.171 162 S HN 0.447 nan 8.310 nan 0.000 0.433 163 W N 2.621 123.981 121.300 0.100 0.000 2.141 163 W HA 0.359 5.344 4.660 0.542 0.000 0.354 163 W C 0.557 177.144 176.519 0.115 0.000 1.297 163 W CA -0.600 56.818 57.345 0.122 0.000 1.380 163 W CB 1.523 31.032 29.460 0.082 0.000 1.168 163 W HN 0.454 nan 8.180 nan 0.000 0.639 164 T N 1.361 116.168 114.554 0.422 0.000 2.948 164 T HA 0.141 4.815 4.350 0.540 0.000 0.285 164 T C -0.256 174.647 174.700 0.338 0.000 1.019 164 T CA -0.703 61.563 62.100 0.278 0.000 1.013 164 T CB 1.225 70.203 68.868 0.183 0.000 1.117 164 T HN 0.136 nan 8.240 nan 0.000 0.533 165 D N 1.196 121.744 120.400 0.246 0.000 2.354 165 D HA 0.112 5.076 4.640 0.540 0.000 0.247 165 D C 0.325 176.727 176.300 0.170 0.000 1.138 165 D CA -0.281 53.889 54.000 0.284 0.000 0.958 165 D CB 0.610 41.549 40.800 0.232 0.000 1.144 165 D HN 0.440 nan 8.370 nan 0.000 0.458 166 Q N 1.118 120.984 119.800 0.108 0.000 2.247 166 Q HA -0.064 4.600 4.340 0.540 0.000 0.288 166 Q C -0.566 175.240 176.000 -0.324 0.000 1.079 166 Q CA 0.094 55.631 55.803 -0.444 0.000 0.932 166 Q CB 0.366 28.902 28.738 -0.337 0.000 1.133 166 Q HN 0.298 nan 8.270 nan 0.000 0.377 167 D N 1.713 121.898 120.400 -0.359 0.000 2.443 167 D HA -0.059 4.905 4.640 0.540 0.000 0.239 167 D C 0.902 177.013 176.300 -0.314 0.000 1.136 167 D CA 0.726 54.580 54.000 -0.245 0.000 0.879 167 D CB 0.923 41.607 40.800 -0.192 0.000 1.195 167 D HN 0.619 nan 8.370 nan 0.000 0.443 168 S N 3.013 118.587 115.700 -0.210 0.000 2.370 168 S HA -0.240 4.554 4.470 0.540 0.000 0.226 168 S C 1.483 175.968 174.600 -0.192 0.000 1.033 168 S CA 1.019 59.096 58.200 -0.205 0.000 1.011 168 S CB -0.186 62.971 63.200 -0.071 0.000 0.852 168 S HN 0.502 nan 8.310 nan 0.000 0.457 169 K N 1.819 122.131 120.400 -0.145 0.000 2.020 169 K HA 0.056 4.700 4.320 0.540 0.000 0.206 169 K C 1.736 178.252 176.600 -0.140 0.000 1.038 169 K CA 1.310 57.524 56.287 -0.121 0.000 0.947 169 K CB -0.310 32.140 32.500 -0.083 0.000 0.744 169 K HN 0.592 nan 8.250 nan 0.000 0.442 170 D N -0.520 119.795 120.400 -0.141 0.000 2.340 170 D HA 0.047 5.011 4.640 0.540 0.000 0.220 170 D C -0.338 175.848 176.300 -0.191 0.000 1.039 170 D CA 0.058 53.975 54.000 -0.140 0.000 0.866 170 D CB 0.294 41.034 40.800 -0.099 0.000 0.913 170 D HN -0.052 nan 8.370 nan 0.000 0.523 171 S N -0.913 114.633 115.700 -0.257 0.000 3.587 171 S HA -0.197 4.597 4.470 0.540 0.000 0.337 171 S C 0.362 174.770 174.600 -0.319 0.000 1.119 171 S CA 1.057 59.058 58.200 -0.332 0.000 0.976 171 S CB -2.654 60.360 63.200 -0.310 0.000 0.922 171 S HN 0.826 nan 8.310 nan 0.000 0.503 172 T N -1.357 113.018 114.554 -0.298 0.000 2.888 172 T HA 0.742 5.416 4.350 0.540 0.000 0.284 172 T C -0.128 174.301 174.700 -0.451 0.000 1.017 172 T CA -0.797 61.146 62.100 -0.263 0.000 1.022 172 T CB 1.120 69.939 68.868 -0.082 0.000 1.013 172 T HN 0.124 nan 8.240 nan 0.000 0.465 173 Y N 0.645 120.745 120.300 -0.333 0.000 2.289 173 Y HA 0.623 5.496 4.550 0.538 0.000 0.332 173 Y C 1.113 176.773 175.900 -0.399 0.000 1.324 173 Y CA -0.553 57.286 58.100 -0.434 0.000 1.478 173 Y CB 1.183 39.241 38.460 -0.669 0.000 1.378 173 Y HN 0.757 nan 8.280 nan 0.000 0.558 174 S N 0.927 116.664 115.700 0.062 0.000 2.533 174 S HA 0.576 5.370 4.470 0.540 0.000 0.271 174 S C -1.062 173.694 174.600 0.260 0.000 1.143 174 S CA -0.844 57.494 58.200 0.230 0.000 0.891 174 S CB 1.390 64.656 63.200 0.108 0.000 1.105 174 S HN 0.547 nan 8.310 nan 0.000 0.468 175 M N 1.471 121.207 119.600 0.228 0.000 2.727 175 M HA 0.599 5.403 4.480 0.540 0.000 0.300 175 M C -1.198 175.145 176.300 0.071 0.000 1.246 175 M CA -0.551 54.741 55.300 -0.013 0.000 0.835 175 M CB 2.385 34.760 32.600 -0.376 0.000 1.755 175 M HN 0.581 nan 8.290 nan 0.000 0.473 176 S N 0.762 116.468 115.700 0.011 0.000 2.673 176 S HA 0.297 5.091 4.470 0.540 0.000 0.256 176 S C -1.125 173.467 174.600 -0.014 0.000 1.141 176 S CA -0.471 57.771 58.200 0.069 0.000 1.109 176 S CB 1.540 64.851 63.200 0.185 0.000 1.101 176 S HN 0.594 nan 8.310 nan 0.000 0.471 177 S N 2.383 118.079 115.700 -0.005 0.000 2.489 177 S HA 0.572 5.366 4.470 0.540 0.000 0.277 177 S C -0.285 174.398 174.600 0.138 0.000 1.230 177 S CA -0.201 58.089 58.200 0.150 0.000 1.053 177 S CB 0.536 63.946 63.200 0.350 0.000 0.955 177 S HN 0.622 nan 8.310 nan 0.000 0.488 178 T N 4.834 119.395 114.554 0.011 0.000 2.963 178 T HA 0.284 4.958 4.350 0.540 0.000 0.328 178 T C -0.673 173.839 174.700 -0.313 0.000 1.048 178 T CA -0.453 61.558 62.100 -0.148 0.000 1.033 178 T CB 0.532 69.318 68.868 -0.138 0.000 1.010 178 T HN 0.460 nan 8.240 nan 0.000 0.469 179 L N 3.995 124.827 121.223 -0.652 0.000 2.290 179 L HA 0.603 5.267 4.340 0.540 0.000 0.284 179 L C -0.126 176.458 176.870 -0.476 0.000 1.078 179 L CA 0.485 54.872 54.840 -0.755 0.000 0.815 179 L CB 0.689 41.915 42.059 -1.389 0.000 1.162 179 L HN 0.517 nan 8.230 nan 0.000 0.435 180 T N 6.200 120.568 114.554 -0.309 0.000 2.855 180 T HA 0.758 5.432 4.350 0.540 0.000 0.281 180 T C -0.501 174.104 174.700 -0.158 0.000 1.007 180 T CA -0.536 61.433 62.100 -0.219 0.000 1.009 180 T CB 1.311 70.087 68.868 -0.152 0.000 0.983 180 T HN 0.513 nan 8.240 nan 0.000 0.455 181 L N 1.114 122.265 121.223 -0.121 0.000 2.568 181 L HA 0.595 5.259 4.340 0.540 0.000 0.257 181 L C 0.398 177.266 176.870 -0.005 0.000 1.024 181 L CA -1.452 53.367 54.840 -0.035 0.000 0.854 181 L CB 2.194 44.275 42.059 0.036 0.000 1.460 181 L HN 0.732 nan 8.230 nan 0.000 0.409 182 T N -2.868 111.708 114.554 0.038 0.000 2.918 182 T HA 0.126 4.800 4.350 0.540 0.000 0.302 182 T C 0.888 175.651 174.700 0.105 0.000 1.045 182 T CA -0.371 61.759 62.100 0.049 0.000 1.114 182 T CB 1.559 70.457 68.868 0.049 0.000 0.965 182 T HN 0.805 nan 8.240 nan 0.000 0.540 183 K N 1.564 122.024 120.400 0.101 0.000 2.034 183 K HA -0.280 4.364 4.320 0.540 0.000 0.214 183 K C 1.462 178.171 176.600 0.181 0.000 1.051 183 K CA 2.303 58.691 56.287 0.169 0.000 0.931 183 K CB -0.485 32.084 32.500 0.114 0.000 0.715 183 K HN 0.731 nan 8.250 nan 0.000 0.446 184 D N 0.750 121.218 120.400 0.113 0.000 2.421 184 D HA -0.249 4.715 4.640 0.540 0.000 0.195 184 D C 1.924 178.296 176.300 0.120 0.000 1.022 184 D CA 1.550 55.604 54.000 0.091 0.000 0.871 184 D CB -0.410 40.430 40.800 0.068 0.000 1.026 184 D HN 0.348 nan 8.370 nan 0.000 0.462 185 E N -0.532 119.757 120.200 0.149 0.000 2.110 185 E HA -0.170 4.504 4.350 0.540 0.000 0.193 185 E C 2.168 178.960 176.600 0.319 0.000 0.988 185 E CA 0.495 57.021 56.400 0.210 0.000 0.804 185 E CB -0.303 29.500 29.700 0.171 0.000 0.745 185 E HN 0.427 nan 8.360 nan 0.000 0.458 186 Y N 2.433 122.837 120.300 0.173 0.000 2.097 186 Y HA -0.189 4.685 4.550 0.541 0.000 0.282 186 Y C 1.705 177.770 175.900 0.276 0.000 1.152 186 Y CA 2.234 60.480 58.100 0.243 0.000 1.136 186 Y CB -0.424 38.091 38.460 0.092 0.000 0.975 186 Y HN 0.066 nan 8.280 nan 0.000 0.498 187 E N 1.070 121.222 120.200 -0.081 0.000 2.438 187 E HA -0.063 4.611 4.350 0.540 0.000 0.192 187 E C 0.900 177.456 176.600 -0.072 0.000 1.110 187 E CA 0.369 56.645 56.400 -0.206 0.000 0.893 187 E CB -0.511 29.122 29.700 -0.112 0.000 0.990 187 E HN 0.696 nan 8.360 nan 0.000 0.490 188 R N 0.085 120.593 120.500 0.014 0.000 2.629 188 R HA 0.283 4.947 4.340 0.540 0.000 0.386 188 R C -0.314 175.869 176.300 -0.195 0.000 1.071 188 R CA -0.457 55.612 56.100 -0.052 0.000 1.104 188 R CB 0.188 30.473 30.300 -0.025 0.000 1.370 188 R HN 0.087 nan 8.270 nan 0.000 0.574 189 H N -1.074 117.959 119.070 -0.061 0.000 2.990 189 H HA 0.214 5.094 4.556 0.540 0.000 0.343 189 H C -0.634 174.622 175.328 -0.120 0.000 1.270 189 H CA -0.852 55.129 56.048 -0.111 0.000 1.118 189 H CB 2.334 31.997 29.762 -0.165 0.000 1.861 189 H HN 0.003 nan 8.280 nan 0.000 0.544 190 N N -0.204 118.469 118.700 -0.045 0.000 2.612 190 N HA -0.057 5.007 4.740 0.540 0.000 0.224 190 N C 0.009 175.467 175.510 -0.088 0.000 1.051 190 N CA 0.562 53.582 53.050 -0.050 0.000 0.889 190 N CB 0.595 39.049 38.487 -0.056 0.000 1.449 190 N HN 0.466 nan 8.380 nan 0.000 0.442 191 S N -0.939 114.638 115.700 -0.206 0.000 2.654 191 S HA 0.556 5.350 4.470 0.540 0.000 0.283 191 S C -1.232 173.108 174.600 -0.433 0.000 1.180 191 S CA -0.453 57.605 58.200 -0.237 0.000 1.021 191 S CB 1.191 64.295 63.200 -0.159 0.000 1.018 191 S HN 0.175 nan 8.310 nan 0.000 0.532 192 Y N -0.079 120.048 120.300 -0.287 0.000 2.362 192 Y HA 0.420 5.294 4.550 0.540 0.000 0.326 192 Y C 0.007 175.899 175.900 -0.014 0.000 1.083 192 Y CA -0.598 57.460 58.100 -0.071 0.000 1.073 192 Y CB 2.460 40.910 38.460 -0.018 0.000 1.211 192 Y HN 0.736 nan 8.280 nan 0.000 0.433 193 T N 2.490 117.128 114.554 0.140 0.000 2.797 193 T HA 0.289 4.963 4.350 0.540 0.000 0.279 193 T C -1.065 173.487 174.700 -0.247 0.000 0.991 193 T CA -0.484 61.608 62.100 -0.014 0.000 0.979 193 T CB 0.925 69.766 68.868 -0.045 0.000 0.943 193 T HN 0.747 nan 8.240 nan 0.000 0.444 194 c N 5.961 124.291 118.600 -0.451 0.000 2.248 194 c HA 0.541 5.435 4.570 0.540 0.000 0.320 194 c C 0.361 174.165 174.090 -0.476 0.000 1.065 194 c CA -0.757 55.031 56.329 -0.902 0.000 1.558 194 c CB -1.802 40.133 42.510 -0.960 0.000 1.787 194 c HN 0.987 nan 8.230 nan 0.000 0.426 195 E N 4.191 124.173 120.200 -0.364 0.000 2.134 195 E HA 0.664 5.338 4.350 0.540 0.000 0.278 195 E C -0.450 176.029 176.600 -0.201 0.000 0.959 195 E CA -0.415 55.853 56.400 -0.220 0.000 0.783 195 E CB 1.520 31.140 29.700 -0.133 0.000 1.095 195 E HN 0.740 nan 8.360 nan 0.000 0.399 196 A N 3.709 126.421 122.820 -0.181 0.000 2.317 196 A HA 0.530 5.174 4.320 0.540 0.000 0.327 196 A C -0.386 177.141 177.584 -0.096 0.000 1.178 196 A CA -0.713 51.225 52.037 -0.164 0.000 0.817 196 A CB 1.416 20.280 19.000 -0.226 0.000 1.189 196 A HN 0.666 nan 8.150 nan 0.000 0.489 197 T N 2.378 116.895 114.554 -0.061 0.000 2.779 197 T HA 0.525 5.199 4.350 0.540 0.000 0.280 197 T C -0.585 174.150 174.700 0.058 0.000 0.987 197 T CA -0.126 61.971 62.100 -0.006 0.000 0.966 197 T CB 0.457 69.325 68.868 0.001 0.000 0.933 197 T HN 0.720 nan 8.240 nan 0.000 0.442 198 H N 2.121 121.159 119.070 -0.053 0.000 2.806 198 H HA 0.309 5.189 4.556 0.540 0.000 0.367 198 H C 0.833 176.172 175.328 0.018 0.000 1.136 198 H CA -0.828 55.205 56.048 -0.026 0.000 1.178 198 H CB 1.655 31.379 29.762 -0.063 0.000 1.718 198 H HN 0.531 nan 8.280 nan 0.000 0.540 199 K N 2.169 122.334 120.400 -0.391 0.000 2.293 199 K HA -0.158 4.486 4.320 0.540 0.000 0.204 199 K C 1.154 177.530 176.600 -0.374 0.000 1.045 199 K CA 2.230 58.312 56.287 -0.341 0.000 0.933 199 K CB -0.197 32.176 32.500 -0.212 0.000 0.736 199 K HN 0.765 nan 8.250 nan 0.000 0.463 200 T N -1.342 112.842 114.554 -0.617 0.000 2.684 200 T HA -0.125 4.550 4.350 0.540 0.000 0.267 200 T C 1.606 176.251 174.700 -0.091 0.000 1.036 200 T CA 1.358 63.324 62.100 -0.223 0.000 1.148 200 T CB -0.296 68.551 68.868 -0.035 0.000 0.863 200 T HN 0.358 nan 8.240 nan 0.000 0.436 201 S N -0.477 115.181 115.700 -0.070 0.000 2.823 201 S HA 0.576 5.370 4.470 0.540 0.000 0.316 201 S C 0.588 175.171 174.600 -0.030 0.000 1.116 201 S CA -0.319 57.864 58.200 -0.028 0.000 0.911 201 S CB 1.718 64.917 63.200 -0.002 0.000 1.276 201 S HN 0.156 nan 8.310 nan 0.000 0.565 202 T N 0.816 115.360 114.554 -0.016 0.000 2.955 202 T HA 0.340 5.014 4.350 0.540 0.000 0.251 202 T C 0.069 174.763 174.700 -0.009 0.000 1.002 202 T CA 0.009 62.101 62.100 -0.013 0.000 0.970 202 T CB 0.088 68.950 68.868 -0.010 0.000 1.091 202 T HN 0.508 nan 8.240 nan 0.000 0.495 203 S N 3.330 119.025 115.700 -0.008 0.000 2.452 203 S HA 0.393 5.187 4.470 0.540 0.000 0.284 203 S C -2.567 172.026 174.600 -0.012 0.000 1.171 203 S CA -1.016 57.178 58.200 -0.009 0.000 1.064 203 S CB 0.884 64.080 63.200 -0.007 0.000 0.967 203 S HN 0.114 nan 8.310 nan 0.000 0.484 204 P HA -0.011 nan 4.420 nan 0.000 0.253 204 P C -0.541 176.737 177.300 -0.035 0.000 1.159 204 P CA 0.331 63.413 63.100 -0.029 0.000 0.779 204 P CB -0.197 31.482 31.700 -0.034 0.000 0.745 205 I N 4.207 124.754 120.570 -0.038 0.000 2.577 205 I HA -0.035 4.459 4.170 0.540 0.000 0.299 205 I C 0.467 176.545 176.117 -0.064 0.000 1.157 205 I CA 0.044 61.320 61.300 -0.040 0.000 1.418 205 I CB -0.185 37.792 38.000 -0.037 0.000 1.467 205 I HN 0.057 nan 8.210 nan 0.000 0.624 206 V N 6.507 126.388 119.914 -0.054 0.000 2.607 206 V HA 0.360 4.804 4.120 0.540 0.000 0.289 206 V C 0.163 176.226 176.094 -0.052 0.000 1.053 206 V CA -0.459 61.802 62.300 -0.066 0.000 0.996 206 V CB 1.578 33.371 31.823 -0.049 0.000 0.995 206 V HN 0.510 nan 8.190 nan 0.000 0.476 207 K N 2.401 122.762 120.400 -0.066 0.000 2.581 207 K HA 0.635 5.279 4.320 0.540 0.000 0.249 207 K C -1.202 175.397 176.600 -0.003 0.000 0.966 207 K CA -0.168 56.103 56.287 -0.025 0.000 0.811 207 K CB 2.069 34.553 32.500 -0.027 0.000 1.223 207 K HN 0.898 nan 8.250 nan 0.000 0.438 208 S N 2.620 118.351 115.700 0.052 0.000 2.614 208 S HA 0.641 5.435 4.470 0.540 0.000 0.275 208 S C -0.458 174.241 174.600 0.165 0.000 1.161 208 S CA -1.056 57.202 58.200 0.096 0.000 0.969 208 S CB 0.462 63.671 63.200 0.015 0.000 1.059 208 S HN 0.428 nan 8.310 nan 0.000 0.482 209 F N 1.637 121.649 119.950 0.104 0.000 2.390 209 F HA 0.858 5.709 4.527 0.540 0.000 0.314 209 F C 0.006 175.896 175.800 0.151 0.000 1.012 209 F CA -0.960 57.099 58.000 0.098 0.000 1.122 209 F CB 0.008 39.061 39.000 0.088 0.000 1.829 209 F HN 0.780 nan 8.300 nan 0.000 0.557 210 N N -1.584 117.031 118.700 -0.143 0.000 3.049 210 N HA 0.265 5.329 4.740 0.540 0.000 0.244 210 N C -0.806 174.780 175.510 0.126 0.000 1.203 210 N CA -0.958 51.974 53.050 -0.196 0.000 0.945 210 N CB 1.493 39.954 38.487 -0.044 0.000 1.616 210 N HN 0.760 nan 8.380 nan 0.000 0.505 211 R N 2.163 122.732 120.500 0.114 0.000 1.575 211 R HA 0.524 5.188 4.340 0.540 0.000 0.094 211 R C -0.284 176.079 176.300 0.106 0.000 0.590 211 R CA -0.283 55.936 56.100 0.198 0.000 1.957 211 R CB -0.666 29.713 30.300 0.131 0.000 0.778 211 R HN 0.818 nan 8.270 nan 0.000 0.730 212 N N -0.752 117.984 118.700 0.060 0.000 6.084 212 N HA -0.163 4.901 4.740 0.540 0.000 0.397 212 N C -1.265 174.273 175.510 0.047 0.000 1.184 212 N CA 0.195 53.267 53.050 0.037 0.000 2.157 212 N CB -0.304 38.199 38.487 0.026 0.000 0.675 212 N HN 0.674 nan 8.380 nan 0.000 0.568 213 E N 1.113 121.331 120.200 0.031 0.000 3.471 213 E HA -0.143 4.532 4.350 0.540 0.000 0.240 213 E C -0.047 176.576 176.600 0.038 0.000 0.916 213 E CA 1.153 57.571 56.400 0.029 0.000 0.943 213 E CB -0.851 28.861 29.700 0.020 0.000 0.889 213 E HN 0.595 nan 8.360 nan 0.000 0.575 214 C N 0.000 119.325 119.300 0.041 0.000 2.653 214 C HA 0.000 4.784 4.460 0.540 0.000 0.325 214 C CA 0.000 59.044 59.018 0.043 0.000 1.963 214 C CB 0.000 27.760 27.740 0.033 0.000 2.134 214 C HN 0.000 nan 8.230 nan 0.000 0.568