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 2wne_1_A DATA FIRST_RESID 1 DATA SEQUENCE ATYHLEDNWV GSAFLSTFTH EAIADPTHGR VNYVDQATAL AKNLTYASGD DATA SEQUENCE TLILRADHTT TLSPSGPGRN SVRIRSIKTY TTHVAVFDVR HMPQGcGTWP DATA SEQUENCE AAWETDEGDW PNGGSVDIIE GVNDQSPNAM TLHTGANcAM PASRTMTGHA DATA SEQUENCE TNNNcDVNTD GNTGcGVQAP TANSYGPSFN ANGGGWYAME RTNSFIKVWF DATA SEQUENCE FPRNAGNVPN DIASGPATIN TDNWGTPTAF FPNTNcDIGS HFDANNIIIN DATA SEQUENCE LTFcGDWAGQ ASIFNGAGcP GScVDYVNNN PSAFANAYWD IASVRVYQ 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 A HA 0.000 nan 4.320 nan 0.000 0.244 1 A C 0.000 177.415 177.584 -0.282 0.000 1.274 1 A CA 0.000 51.945 52.037 -0.153 0.000 0.836 1 A CB 0.000 18.963 19.000 -0.062 0.000 0.831 2 T N 0.885 115.200 114.554 -0.398 0.000 2.799 2 T HA 0.647 4.997 4.350 0.000 0.000 0.286 2 T C -0.801 173.572 174.700 -0.545 0.000 0.973 2 T CA 0.428 62.309 62.100 -0.365 0.000 1.035 2 T CB 0.412 69.130 68.868 -0.250 0.000 0.932 2 T HN 0.261 nan 8.240 nan 0.000 0.469 3 Y N 0.568 120.689 120.300 -0.299 0.000 2.605 3 Y HA 0.561 5.111 4.550 0.000 0.000 0.343 3 Y C 0.116 175.841 175.900 -0.292 0.000 1.036 3 Y CA -1.212 56.791 58.100 -0.162 0.000 1.065 3 Y CB 1.852 40.288 38.460 -0.040 0.000 1.288 3 Y HN 0.672 nan 8.280 nan 0.000 0.481 4 H N 0.264 119.542 119.070 0.346 0.000 2.690 4 H HA 0.412 4.968 4.556 0.000 0.000 0.368 4 H C -1.333 174.153 175.328 0.263 0.000 1.150 4 H CA -1.068 55.156 56.048 0.293 0.000 1.174 4 H CB 1.776 31.619 29.762 0.136 0.000 1.684 4 H HN 0.473 nan 8.280 nan 0.000 0.538 5 L N 1.941 123.295 121.223 0.218 0.000 2.559 5 L HA 0.003 4.343 4.340 0.000 0.000 0.274 5 L C 1.040 177.809 176.870 -0.168 0.000 1.205 5 L CA 0.613 55.285 54.840 -0.280 0.000 0.907 5 L CB 0.369 42.252 42.059 -0.294 0.000 1.153 5 L HN 0.806 nan 8.230 nan 0.000 0.490 6 E N 2.251 122.289 120.200 -0.269 0.000 2.306 6 E HA 0.170 4.520 4.350 0.000 0.000 0.201 6 E C -0.727 175.732 176.600 -0.234 0.000 0.874 6 E CA 0.536 56.849 56.400 -0.145 0.000 0.972 6 E CB 0.536 30.222 29.700 -0.024 0.000 0.957 6 E HN 0.710 nan 8.360 nan 0.000 0.492 7 D N 0.197 120.314 120.400 -0.471 0.000 2.934 7 D HA 0.221 4.862 4.640 0.000 0.000 0.230 7 D C -1.493 174.261 176.300 -0.910 0.000 1.204 7 D CA -0.511 53.066 54.000 -0.706 0.000 0.873 7 D CB 1.615 41.813 40.800 -1.003 0.000 1.645 7 D HN -0.032 nan 8.370 nan 0.000 0.502 8 N N 2.128 120.384 118.700 -0.741 0.000 2.531 8 N HA 0.217 4.957 4.740 0.000 0.000 0.268 8 N C -1.499 173.765 175.510 -0.410 0.000 1.023 8 N CA -0.519 52.218 53.050 -0.521 0.000 0.896 8 N CB 0.900 39.221 38.487 -0.276 0.000 1.233 8 N HN 0.255 nan 8.380 nan 0.000 0.512 9 W N 3.864 125.007 121.300 -0.261 0.000 2.329 9 W HA 0.592 5.252 4.660 0.000 0.000 0.312 9 W C -0.721 175.526 176.519 -0.453 0.000 1.054 9 W CA -0.728 56.272 57.345 -0.575 0.000 1.245 9 W CB 0.953 29.755 29.460 -1.097 0.000 1.255 9 W HN 0.022 nan 8.180 nan 0.000 0.436 10 V N 2.766 122.628 119.914 -0.086 0.000 2.686 10 V HA 0.692 4.812 4.120 0.000 0.000 0.306 10 V C 0.746 176.945 176.094 0.174 0.000 1.065 10 V CA -0.043 62.340 62.300 0.139 0.000 0.894 10 V CB 1.131 33.017 31.823 0.105 0.000 1.004 10 V HN 0.880 nan 8.190 nan 0.000 0.424 11 G N 4.336 113.323 108.800 0.311 0.000 2.660 11 G HA2 -0.370 3.590 3.960 0.000 0.000 0.321 11 G HA3 -0.370 3.590 3.960 0.000 0.000 0.321 11 G C 1.390 176.408 174.900 0.198 0.000 1.246 11 G CA 1.476 46.701 45.100 0.208 0.000 1.000 11 G HN 1.704 nan 8.290 nan 0.000 0.550 12 S N 0.906 116.652 115.700 0.076 0.000 2.447 12 S HA 0.246 4.716 4.470 0.000 0.000 0.233 12 S C 2.629 177.261 174.600 0.053 0.000 1.006 12 S CA 1.827 60.053 58.200 0.043 0.000 0.957 12 S CB -0.508 62.692 63.200 -0.001 0.000 0.773 12 S HN 2.017 nan 8.310 nan 0.000 0.507 13 A N 1.406 124.245 122.820 0.031 0.000 1.958 13 A HA -0.031 4.289 4.320 0.000 0.000 0.221 13 A C 1.788 179.318 177.584 -0.091 0.000 1.178 13 A CA 1.609 53.632 52.037 -0.024 0.000 0.642 13 A CB -1.250 17.727 19.000 -0.038 0.000 0.816 13 A HN 0.575 nan 8.150 nan 0.000 0.453 14 F N -0.020 119.889 119.950 -0.069 0.000 2.250 14 F HA -0.125 4.402 4.527 0.000 0.000 0.301 14 F C 1.966 177.708 175.800 -0.097 0.000 1.077 14 F CA 1.187 59.052 58.000 -0.226 0.000 1.348 14 F CB -0.397 38.375 39.000 -0.380 0.000 1.040 14 F HN 0.130 nan 8.300 nan 0.000 0.509 15 L N -0.776 120.523 121.223 0.127 0.000 2.291 15 L HA -0.141 4.199 4.340 0.000 0.000 0.214 15 L C 2.131 179.045 176.870 0.074 0.000 1.120 15 L CA 1.412 56.313 54.840 0.102 0.000 0.799 15 L CB -0.653 41.440 42.059 0.058 0.000 0.925 15 L HN 0.188 nan 8.230 nan 0.000 0.446 16 S N -2.955 112.775 115.700 0.049 0.000 2.512 16 S HA -0.002 4.468 4.470 0.000 0.000 0.216 16 S C 1.595 176.209 174.600 0.022 0.000 1.006 16 S CA 0.340 58.560 58.200 0.033 0.000 0.915 16 S CB 0.024 63.240 63.200 0.026 0.000 0.824 16 S HN 0.443 nan 8.310 nan 0.000 0.497 17 T N -1.702 112.856 114.554 0.007 0.000 3.001 17 T HA 0.453 4.804 4.350 0.000 0.000 0.251 17 T C -0.101 174.532 174.700 -0.112 0.000 1.040 17 T CA -0.238 61.822 62.100 -0.066 0.000 0.985 17 T CB -0.247 68.500 68.868 -0.202 0.000 1.011 17 T HN 0.188 nan 8.240 nan 0.000 0.509 18 F N 2.460 122.259 119.950 -0.252 0.000 2.579 18 F HA 0.675 5.202 4.527 0.000 0.000 0.324 18 F C 0.531 176.284 175.800 -0.078 0.000 1.058 18 F CA -1.231 56.651 58.000 -0.197 0.000 0.944 18 F CB 1.975 40.865 39.000 -0.182 0.000 1.245 18 F HN 0.058 nan 8.300 nan 0.000 0.477 19 T N -2.176 112.434 114.554 0.094 0.000 2.940 19 T HA 0.545 4.895 4.350 0.000 0.000 0.288 19 T C -0.980 173.795 174.700 0.125 0.000 1.033 19 T CA -0.754 61.416 62.100 0.117 0.000 1.033 19 T CB 1.128 70.013 68.868 0.029 0.000 1.079 19 T HN 0.403 nan 8.240 nan 0.000 0.496 20 H N 0.666 119.733 119.070 -0.004 0.000 2.580 20 H HA 0.403 4.959 4.556 0.000 0.000 0.322 20 H C -0.010 175.288 175.328 -0.051 0.000 1.082 20 H CA -0.483 55.548 56.048 -0.028 0.000 1.383 20 H CB 0.612 30.369 29.762 -0.007 0.000 1.450 20 H HN 0.619 nan 8.280 nan 0.000 0.505 21 E N 1.837 122.018 120.200 -0.032 0.000 2.081 21 E HA 0.436 4.786 4.350 0.000 0.000 0.281 21 E C -0.535 176.055 176.600 -0.017 0.000 0.986 21 E CA -0.800 55.566 56.400 -0.058 0.000 0.796 21 E CB 1.134 30.748 29.700 -0.143 0.000 1.085 21 E HN 0.612 nan 8.360 nan 0.000 0.398 22 A N 5.584 128.434 122.820 0.051 0.000 2.923 22 A HA 0.370 4.690 4.320 0.000 0.000 0.306 22 A C 0.095 177.737 177.584 0.097 0.000 1.542 22 A CA -0.410 51.689 52.037 0.103 0.000 1.225 22 A CB -0.835 18.216 19.000 0.085 0.000 1.147 22 A HN 0.674 nan 8.150 nan 0.000 0.542 23 I N -1.741 118.913 120.570 0.140 0.000 2.785 23 I HA 0.840 5.010 4.170 0.000 0.000 0.302 23 I C 0.302 176.518 176.117 0.165 0.000 1.069 23 I CA -1.339 60.029 61.300 0.113 0.000 1.045 23 I CB 2.044 40.078 38.000 0.056 0.000 1.236 23 I HN 0.329 nan 8.210 nan 0.000 0.429 24 A N 2.785 125.659 122.820 0.090 0.000 2.567 24 A HA 0.017 4.337 4.320 0.000 0.000 0.240 24 A C -0.006 177.613 177.584 0.059 0.000 1.053 24 A CA 0.209 52.282 52.037 0.060 0.000 0.755 24 A CB -0.272 18.752 19.000 0.040 0.000 0.978 24 A HN 0.820 nan 8.150 nan 0.000 0.507 25 D N 3.125 123.529 120.400 0.007 0.000 2.412 25 D HA 0.192 4.833 4.640 0.000 0.000 0.257 25 D C -1.464 174.721 176.300 -0.193 0.000 1.217 25 D CA -1.374 52.605 54.000 -0.036 0.000 0.897 25 D CB 0.814 41.507 40.800 -0.178 0.000 1.132 25 D HN 0.198 nan 8.370 nan 0.000 0.493 26 P HA -0.078 nan 4.420 nan 0.000 0.222 26 P C 0.685 177.616 177.300 -0.615 0.000 1.147 26 P CA 1.093 63.976 63.100 -0.361 0.000 0.790 26 P CB 0.115 31.657 31.700 -0.263 0.000 0.780 27 T N -5.570 108.701 114.554 -0.472 0.000 3.206 27 T HA 0.134 4.485 4.350 0.000 0.000 0.253 27 T C 0.074 174.686 174.700 -0.146 0.000 1.042 27 T CA -0.411 61.497 62.100 -0.320 0.000 0.931 27 T CB -1.293 67.399 68.868 -0.294 0.000 1.029 27 T HN 0.206 nan 8.240 nan 0.000 0.564 28 H N -0.479 118.590 119.070 -0.001 0.000 2.820 28 H HA -0.106 4.451 4.556 0.000 0.000 0.295 28 H C 1.021 176.367 175.328 0.030 0.000 1.187 28 H CA 0.279 56.337 56.048 0.017 0.000 1.144 28 H CB -1.824 27.958 29.762 0.034 0.000 1.354 28 H HN 0.711 nan 8.280 nan 0.000 0.395 29 G N 0.068 108.896 108.800 0.046 0.000 2.616 29 G HA2 0.324 4.284 3.960 0.000 0.000 0.268 29 G HA3 0.324 4.284 3.960 0.000 0.000 0.268 29 G C 0.241 175.153 174.900 0.021 0.000 1.213 29 G CA -0.856 44.281 45.100 0.062 0.000 0.926 29 G HN 0.254 nan 8.290 nan 0.000 0.523 30 R N -0.231 120.298 120.500 0.049 0.000 4.138 30 R HA 0.403 4.743 4.340 0.000 0.000 0.206 30 R C -0.854 175.418 176.300 -0.047 0.000 1.667 30 R CA -0.156 55.935 56.100 -0.015 0.000 1.481 30 R CB -0.726 29.550 30.300 -0.039 0.000 1.388 30 R HN 0.266 nan 8.270 nan 0.000 0.776 31 V N 2.316 122.179 119.914 -0.085 0.000 2.971 31 V HA 0.462 4.582 4.120 0.000 0.000 0.309 31 V C -1.622 174.352 176.094 -0.200 0.000 1.130 31 V CA -1.039 61.178 62.300 -0.138 0.000 0.964 31 V CB 2.631 34.265 31.823 -0.315 0.000 1.029 31 V HN 0.629 nan 8.190 nan 0.000 0.427 32 N N 3.991 122.602 118.700 -0.148 0.000 2.564 32 N HA 0.425 5.165 4.740 0.000 0.000 0.248 32 N C -1.641 173.871 175.510 0.004 0.000 0.986 32 N CA -0.356 52.649 53.050 -0.075 0.000 0.921 32 N CB 0.632 39.104 38.487 -0.026 0.000 1.136 32 N HN 0.545 nan 8.380 nan 0.000 0.509 33 Y N 2.516 122.844 120.300 0.047 0.000 2.480 33 Y HA 0.142 4.692 4.550 0.000 0.000 0.341 33 Y C 0.787 176.724 175.900 0.061 0.000 1.031 33 Y CA -0.796 57.337 58.100 0.056 0.000 1.295 33 Y CB 0.186 38.667 38.460 0.036 0.000 1.162 33 Y HN 0.235 nan 8.280 nan 0.000 0.523 34 V N 1.270 121.340 119.914 0.259 0.000 2.837 34 V HA 0.538 4.659 4.120 0.000 0.000 0.310 34 V C 0.083 176.267 176.094 0.150 0.000 1.059 34 V CA -1.185 61.210 62.300 0.159 0.000 1.004 34 V CB 1.565 33.459 31.823 0.118 0.000 1.045 34 V HN 0.663 nan 8.190 nan 0.000 0.465 35 D N 1.519 121.967 120.400 0.080 0.000 2.384 35 D HA 0.043 4.683 4.640 0.000 0.000 0.244 35 D C 0.906 177.151 176.300 -0.091 0.000 1.251 35 D CA 0.183 54.208 54.000 0.041 0.000 0.961 35 D CB 0.957 41.767 40.800 0.017 0.000 1.116 35 D HN 0.775 nan 8.370 nan 0.000 0.484 36 Q N 0.002 119.662 119.800 -0.233 0.000 2.124 36 Q HA -0.154 4.187 4.340 0.000 0.000 0.202 36 Q C 1.997 177.805 176.000 -0.322 0.000 0.977 36 Q CA 1.760 57.182 55.803 -0.636 0.000 0.850 36 Q CB -0.347 28.127 28.738 -0.440 0.000 0.901 36 Q HN 0.625 nan 8.270 nan 0.000 0.429 37 A N -0.060 122.667 122.820 -0.154 0.000 1.883 37 A HA -0.201 4.119 4.320 0.000 0.000 0.217 37 A C 2.237 179.782 177.584 -0.065 0.000 1.186 37 A CA 2.046 54.032 52.037 -0.086 0.000 0.624 37 A CB -1.096 17.875 19.000 -0.048 0.000 0.822 37 A HN 0.497 nan 8.150 nan 0.000 0.444 38 T N 0.293 114.816 114.554 -0.051 0.000 2.777 38 T HA 0.025 4.375 4.350 0.000 0.000 0.266 38 T C 2.225 176.919 174.700 -0.009 0.000 1.040 38 T CA 1.489 63.579 62.100 -0.016 0.000 1.141 38 T CB -0.489 68.384 68.868 0.007 0.000 0.868 38 T HN 0.606 nan 8.240 nan 0.000 0.444 39 A N 1.335 124.133 122.820 -0.036 0.000 1.883 39 A HA -0.033 4.287 4.320 0.000 0.000 0.217 39 A C 2.310 179.906 177.584 0.021 0.000 1.186 39 A CA 1.342 53.387 52.037 0.013 0.000 0.624 39 A CB -0.897 18.098 19.000 -0.009 0.000 0.822 39 A HN 0.467 nan 8.150 nan 0.000 0.444 40 L N -0.987 120.216 121.223 -0.033 0.000 2.056 40 L HA -0.148 4.192 4.340 0.000 0.000 0.207 40 L C 3.115 180.002 176.870 0.028 0.000 1.078 40 L CA 1.011 55.853 54.840 0.004 0.000 0.749 40 L CB -0.525 41.513 42.059 -0.034 0.000 0.901 40 L HN 0.429 nan 8.230 nan 0.000 0.433 41 A N -0.059 122.767 122.820 0.010 0.000 1.902 41 A HA -0.208 4.112 4.320 0.000 0.000 0.217 41 A C 2.207 179.806 177.584 0.026 0.000 1.181 41 A CA 1.619 53.666 52.037 0.016 0.000 0.623 41 A CB -0.309 18.695 19.000 0.005 0.000 0.818 41 A HN 0.314 nan 8.150 nan 0.000 0.443 42 K N -1.340 119.078 120.400 0.029 0.000 2.444 42 K HA 0.021 4.341 4.320 0.000 0.000 0.193 42 K C 0.250 176.879 176.600 0.049 0.000 1.024 42 K CA 0.321 56.627 56.287 0.031 0.000 1.077 42 K CB 0.077 32.595 32.500 0.029 0.000 0.833 42 K HN 0.434 nan 8.250 nan 0.000 0.517 43 N N 0.781 119.525 118.700 0.074 0.000 2.725 43 N HA -0.185 4.555 4.740 0.000 0.000 0.249 43 N C 0.135 175.720 175.510 0.125 0.000 1.103 43 N CA 0.365 53.480 53.050 0.108 0.000 0.707 43 N CB -1.363 37.170 38.487 0.077 0.000 1.043 43 N HN 0.214 nan 8.380 nan 0.000 0.553 44 L N -2.065 119.238 121.223 0.132 0.000 2.341 44 L HA 0.088 4.428 4.340 0.000 0.000 0.214 44 L C 0.489 177.480 176.870 0.201 0.000 1.115 44 L CA 0.924 55.865 54.840 0.169 0.000 0.820 44 L CB 0.061 42.221 42.059 0.169 0.000 0.944 44 L HN 0.141 nan 8.230 nan 0.000 0.452 45 T N -0.904 113.768 114.554 0.197 0.000 2.824 45 T HA 0.416 4.766 4.350 0.000 0.000 0.282 45 T C -1.618 173.212 174.700 0.218 0.000 0.993 45 T CA -0.291 61.937 62.100 0.213 0.000 0.967 45 T CB 1.789 70.829 68.868 0.287 0.000 0.960 45 T HN -0.079 nan 8.240 nan 0.000 0.441 46 Y N 1.988 122.325 120.300 0.063 0.000 2.354 46 Y HA 0.603 5.153 4.550 0.000 0.000 0.330 46 Y C -1.206 174.722 175.900 0.046 0.000 1.011 46 Y CA -0.893 57.234 58.100 0.045 0.000 1.099 46 Y CB 1.255 39.733 38.460 0.029 0.000 1.179 46 Y HN 0.762 nan 8.280 nan 0.000 0.442 47 A N 4.585 127.149 122.820 -0.426 0.000 2.651 47 A HA 0.667 4.988 4.320 0.000 0.000 0.290 47 A C -1.197 176.207 177.584 -0.299 0.000 1.185 47 A CA -0.161 51.748 52.037 -0.213 0.000 0.746 47 A CB 0.728 19.706 19.000 -0.036 0.000 1.213 47 A HN 0.657 nan 8.150 nan 0.000 0.429 48 S N 1.536 117.067 115.700 -0.281 0.000 2.548 48 S HA 0.685 5.155 4.470 0.000 0.000 0.278 48 S C 0.464 175.046 174.600 -0.029 0.000 1.150 48 S CA 0.925 58.998 58.200 -0.212 0.000 0.907 48 S CB 0.796 63.739 63.200 -0.429 0.000 1.108 48 S HN 2.709 nan 8.310 nan 0.000 0.459 49 G N 4.263 113.071 108.800 0.013 0.000 2.556 49 G HA2 -0.267 3.693 3.960 0.000 0.000 0.283 49 G HA3 -0.267 3.693 3.960 0.000 0.000 0.283 49 G C -0.141 174.805 174.900 0.077 0.000 1.177 49 G CA 0.844 45.977 45.100 0.054 0.000 0.978 49 G HN 1.335 nan 8.290 nan 0.000 0.554 50 D N 0.662 121.120 120.400 0.096 0.000 2.722 50 D HA 0.444 5.084 4.640 0.000 0.000 0.239 50 D C 0.393 176.780 176.300 0.144 0.000 1.249 50 D CA 0.545 54.615 54.000 0.118 0.000 0.830 50 D CB -0.034 40.830 40.800 0.106 0.000 1.025 50 D HN 0.496 nan 8.370 nan 0.000 0.486 51 T N 0.510 115.152 114.554 0.148 0.000 2.921 51 T HA 0.442 4.792 4.350 0.000 0.000 0.297 51 T C -1.113 173.674 174.700 0.145 0.000 1.013 51 T CA -0.728 61.471 62.100 0.165 0.000 0.990 51 T CB 1.902 70.887 68.868 0.195 0.000 1.023 51 T HN 0.104 nan 8.240 nan 0.000 0.447 52 L N 4.803 126.092 121.223 0.111 0.000 2.325 52 L HA 0.652 4.992 4.340 0.000 0.000 0.281 52 L C -1.305 175.616 176.870 0.084 0.000 1.004 52 L CA -0.673 54.169 54.840 0.004 0.000 0.823 52 L CB 0.643 42.496 42.059 -0.344 0.000 1.236 52 L HN 0.517 nan 8.230 nan 0.000 0.415 53 I N 6.643 127.310 120.570 0.162 0.000 2.354 53 I HA 0.389 4.559 4.170 0.000 0.000 0.292 53 I C -0.602 175.632 176.117 0.195 0.000 0.989 53 I CA -0.481 60.950 61.300 0.218 0.000 1.188 53 I CB 1.464 39.582 38.000 0.197 0.000 1.342 53 I HN 0.553 nan 8.210 nan 0.000 0.457 54 L N 7.414 128.794 121.223 0.262 0.000 2.372 54 L HA 0.587 4.927 4.340 0.000 0.000 0.274 54 L C -0.226 176.858 176.870 0.358 0.000 0.988 54 L CA -0.656 54.340 54.840 0.260 0.000 0.833 54 L CB 1.594 43.762 42.059 0.181 0.000 1.236 54 L HN 0.672 nan 8.230 nan 0.000 0.410 55 R N 2.448 123.128 120.500 0.299 0.000 2.836 55 R HA 0.944 5.284 4.340 0.000 0.000 0.269 55 R C -1.064 175.412 176.300 0.292 0.000 1.010 55 R CA -0.831 55.456 56.100 0.311 0.000 0.930 55 R CB 1.787 32.261 30.300 0.289 0.000 1.218 55 R HN 0.448 nan 8.270 nan 0.000 0.473 56 A N 0.647 123.661 122.820 0.324 0.000 2.286 56 A HA 0.235 4.555 4.320 0.000 0.000 0.286 56 A C -0.495 177.267 177.584 0.297 0.000 1.097 56 A CA -0.538 51.701 52.037 0.336 0.000 0.821 56 A CB 0.523 19.824 19.000 0.502 0.000 1.076 56 A HN 0.819 nan 8.150 nan 0.000 0.490 57 D N 0.880 121.388 120.400 0.180 0.000 2.520 57 D HA -0.061 4.579 4.640 0.000 0.000 0.243 57 D C 0.365 176.762 176.300 0.160 0.000 1.160 57 D CA 0.587 54.642 54.000 0.091 0.000 0.877 57 D CB 0.215 41.018 40.800 0.005 0.000 1.150 57 D HN 0.667 nan 8.370 nan 0.000 0.494 58 H N 1.256 120.399 119.070 0.122 0.000 2.567 58 H HA 0.169 4.725 4.556 0.000 0.000 0.267 58 H C 0.365 175.743 175.328 0.084 0.000 1.148 58 H CA -0.029 56.113 56.048 0.157 0.000 1.031 58 H CB -0.036 29.833 29.762 0.178 0.000 1.691 58 H HN 0.380 nan 8.280 nan 0.000 0.588 59 T N -2.815 111.654 114.554 -0.140 0.000 3.010 59 T HA 0.100 4.450 4.350 0.000 0.000 0.252 59 T C 0.748 175.415 174.700 -0.056 0.000 0.963 59 T CA 0.130 62.161 62.100 -0.113 0.000 0.952 59 T CB -0.164 68.594 68.868 -0.183 0.000 1.182 59 T HN 0.108 nan 8.240 nan 0.000 0.495 60 T N 3.719 118.240 114.554 -0.054 0.000 2.814 60 T HA 0.403 4.753 4.350 0.000 0.000 0.297 60 T C -0.215 174.464 174.700 -0.036 0.000 0.956 60 T CA 0.012 62.085 62.100 -0.045 0.000 1.123 60 T CB 0.948 69.786 68.868 -0.050 0.000 0.902 60 T HN 0.228 nan 8.240 nan 0.000 0.528 61 T N 5.244 119.777 114.554 -0.035 0.000 2.761 61 T HA 0.326 4.676 4.350 0.000 0.000 0.296 61 T C 0.573 175.246 174.700 -0.044 0.000 0.934 61 T CA -0.494 61.583 62.100 -0.037 0.000 1.091 61 T CB 0.091 68.939 68.868 -0.033 0.000 0.896 61 T HN 0.331 nan 8.240 nan 0.000 0.515 62 L N 2.552 123.742 121.223 -0.055 0.000 2.395 62 L HA 0.333 4.673 4.340 0.000 0.000 0.269 62 L C 1.098 177.941 176.870 -0.046 0.000 1.133 62 L CA -0.615 54.189 54.840 -0.060 0.000 0.812 62 L CB 0.857 42.865 42.059 -0.085 0.000 1.125 62 L HN 0.537 nan 8.230 nan 0.000 0.452 63 S N 2.546 118.222 115.700 -0.040 0.000 2.510 63 S HA 0.177 4.647 4.470 0.000 0.000 0.279 63 S C -1.481 173.099 174.600 -0.033 0.000 1.284 63 S CA -1.232 56.950 58.200 -0.031 0.000 1.059 63 S CB 0.898 64.082 63.200 -0.026 0.000 0.901 63 S HN 0.376 nan 8.310 nan 0.000 0.491 64 P HA -0.070 nan 4.420 nan 0.000 0.218 64 P C 0.999 178.285 177.300 -0.024 0.000 1.148 64 P CA 0.930 64.014 63.100 -0.027 0.000 0.822 64 P CB 0.001 31.689 31.700 -0.020 0.000 0.784 65 S N -2.259 113.429 115.700 -0.020 0.000 2.575 65 S HA 0.293 4.763 4.470 0.000 0.000 0.215 65 S C 1.180 175.770 174.600 -0.018 0.000 0.966 65 S CA -0.087 58.103 58.200 -0.017 0.000 0.911 65 S CB -0.505 62.688 63.200 -0.013 0.000 0.780 65 S HN 0.135 nan 8.310 nan 0.000 0.514 66 G N 1.898 110.684 108.800 -0.023 0.000 2.568 66 G HA2 0.622 4.582 3.960 0.000 0.000 0.293 66 G HA3 0.622 4.582 3.960 0.000 0.000 0.293 66 G C -2.838 172.044 174.900 -0.030 0.000 1.347 66 G CA -1.854 43.231 45.100 -0.024 0.000 1.039 66 G HN 0.194 nan 8.290 nan 0.000 0.523 67 P HA 0.275 nan 4.420 nan 0.000 0.271 67 P C 0.706 177.971 177.300 -0.059 0.000 1.244 67 P CA -0.108 62.970 63.100 -0.036 0.000 0.793 67 P CB 0.341 32.025 31.700 -0.027 0.000 0.984 68 G N 0.067 108.823 108.800 -0.074 0.000 2.570 68 G HA2 0.159 4.119 3.960 0.000 0.000 0.276 68 G HA3 0.159 4.119 3.960 0.000 0.000 0.276 68 G C -0.467 174.344 174.900 -0.148 0.000 1.346 68 G CA -0.586 44.445 45.100 -0.115 0.000 1.034 68 G HN 0.533 nan 8.290 nan 0.000 0.512 69 R N 0.100 120.448 120.500 -0.254 0.000 2.401 69 R HA 0.046 4.386 4.340 0.000 0.000 0.299 69 R C -0.278 175.949 176.300 -0.122 0.000 1.064 69 R CA -0.487 55.425 56.100 -0.313 0.000 1.000 69 R CB 0.031 29.856 30.300 -0.792 0.000 0.973 69 R HN 0.420 nan 8.270 nan 0.000 0.438 70 N N 1.761 120.432 118.700 -0.049 0.000 2.411 70 N HA -0.017 4.723 4.740 0.000 0.000 0.261 70 N C -0.697 174.900 175.510 0.144 0.000 1.248 70 N CA 0.526 53.604 53.050 0.046 0.000 0.885 70 N CB 1.309 39.823 38.487 0.046 0.000 1.062 70 N HN 0.571 nan 8.380 nan 0.000 0.471 71 S N 0.307 116.130 115.700 0.206 0.000 2.727 71 S HA 0.734 5.204 4.470 0.000 0.000 0.278 71 S C -1.453 173.385 174.600 0.398 0.000 1.186 71 S CA -0.703 57.679 58.200 0.302 0.000 0.836 71 S CB 0.609 64.005 63.200 0.327 0.000 1.186 71 S HN 0.294 nan 8.310 nan 0.000 0.499 72 V N 0.354 120.499 119.914 0.385 0.000 2.962 72 V HA 0.894 5.014 4.120 0.000 0.000 0.313 72 V C -0.935 175.161 176.094 0.003 0.000 1.099 72 V CA -0.908 61.536 62.300 0.241 0.000 0.971 72 V CB 1.742 33.674 31.823 0.183 0.000 1.028 72 V HN 1.023 nan 8.190 nan 0.000 0.430 73 R N 3.842 124.144 120.500 -0.330 0.000 2.500 73 R HA 0.723 5.063 4.340 0.000 0.000 0.299 73 R C -1.019 175.058 176.300 -0.372 0.000 1.038 73 R CA -0.619 55.194 56.100 -0.478 0.000 0.903 73 R CB 1.573 31.256 30.300 -1.029 0.000 1.177 73 R HN 1.069 nan 8.270 nan 0.000 0.455 74 I N 0.267 120.656 120.570 -0.302 0.000 2.525 74 I HA 0.639 4.809 4.170 0.000 0.000 0.301 74 I C -0.836 175.269 176.117 -0.020 0.000 0.992 74 I CA -0.993 60.172 61.300 -0.226 0.000 1.162 74 I CB 1.865 39.674 38.000 -0.319 0.000 1.332 74 I HN 0.598 nan 8.210 nan 0.000 0.458 75 R N 3.948 124.449 120.500 0.001 0.000 2.575 75 R HA 0.429 4.769 4.340 0.000 0.000 0.293 75 R C -0.615 175.385 176.300 -0.501 0.000 0.983 75 R CA -0.479 55.509 56.100 -0.186 0.000 0.887 75 R CB 1.886 32.056 30.300 -0.216 0.000 1.184 75 R HN 0.989 nan 8.270 nan 0.000 0.445 76 S N 3.881 118.967 115.700 -1.023 0.000 2.560 76 S HA 0.078 4.548 4.470 0.000 0.000 0.284 76 S C 1.525 175.755 174.600 -0.616 0.000 1.327 76 S CA -0.519 56.819 58.200 -1.436 0.000 1.055 76 S CB 0.586 63.062 63.200 -1.206 0.000 0.868 76 S HN 0.670 nan 8.310 nan 0.000 0.506 77 I N 1.323 121.608 120.570 -0.475 0.000 2.226 77 I HA -0.108 4.062 4.170 0.000 0.000 0.245 77 I C 1.327 177.308 176.117 -0.227 0.000 1.100 77 I CA 1.124 62.272 61.300 -0.253 0.000 1.374 77 I CB -0.195 37.710 38.000 -0.157 0.000 1.057 77 I HN 0.629 nan 8.210 nan 0.000 0.413 78 K N 1.111 121.376 120.400 -0.225 0.000 2.202 78 K HA 0.209 4.529 4.320 0.000 0.000 0.264 78 K C 0.117 176.425 176.600 -0.487 0.000 1.010 78 K CA -0.099 56.000 56.287 -0.313 0.000 0.940 78 K CB 0.890 33.234 32.500 -0.260 0.000 0.983 78 K HN 0.160 nan 8.250 nan 0.000 0.475 79 T N -1.137 113.048 114.554 -0.615 0.000 2.932 79 T HA 0.550 4.901 4.350 0.000 0.000 0.289 79 T C -0.953 173.220 174.700 -0.880 0.000 1.039 79 T CA -0.793 60.984 62.100 -0.537 0.000 1.024 79 T CB 0.580 69.300 68.868 -0.247 0.000 1.090 79 T HN 0.390 nan 8.240 nan 0.000 0.496 80 Y N -0.412 119.790 120.300 -0.163 0.000 2.524 80 Y HA 0.547 5.097 4.550 0.000 0.000 0.347 80 Y C 1.283 177.106 175.900 -0.128 0.000 1.005 80 Y CA -0.814 57.122 58.100 -0.274 0.000 1.025 80 Y CB 2.500 40.468 38.460 -0.819 0.000 1.275 80 Y HN 1.013 nan 8.280 nan 0.000 0.460 81 T N -3.330 111.318 114.554 0.157 0.000 3.422 81 T HA 0.161 4.512 4.350 0.000 0.000 0.192 81 T C 0.260 175.187 174.700 0.378 0.000 0.857 81 T CA -0.025 62.210 62.100 0.225 0.000 1.400 81 T CB -0.370 68.585 68.868 0.145 0.000 1.864 81 T HN 0.394 nan 8.240 nan 0.000 0.415 82 T N 3.334 118.063 114.554 0.291 0.000 2.737 82 T HA 0.504 4.854 4.350 0.000 0.000 0.296 82 T C -0.548 174.391 174.700 0.399 0.000 0.922 82 T CA -0.326 61.944 62.100 0.283 0.000 1.079 82 T CB -0.368 68.615 68.868 0.191 0.000 0.892 82 T HN 0.815 nan 8.240 nan 0.000 0.514 83 H N 0.256 119.392 119.070 0.110 0.000 2.950 83 H HA 0.515 5.071 4.556 0.000 0.000 0.307 83 H C -2.101 173.111 175.328 -0.192 0.000 1.403 83 H CA -0.919 55.132 56.048 0.005 0.000 1.145 83 H CB 0.354 30.151 29.762 0.059 0.000 1.844 83 H HN 0.279 nan 8.280 nan 0.000 0.515 84 V N 0.650 120.354 119.914 -0.349 0.000 2.540 84 V HA 0.722 4.842 4.120 0.000 0.000 0.302 84 V C 0.101 176.225 176.094 0.050 0.000 1.035 84 V CA -0.268 61.875 62.300 -0.261 0.000 0.873 84 V CB 1.139 32.748 31.823 -0.357 0.000 0.992 84 V HN 1.037 nan 8.190 nan 0.000 0.428 85 A N 4.471 127.376 122.820 0.142 0.000 2.318 85 A HA 0.854 5.174 4.320 0.000 0.000 0.317 85 A C -0.877 176.893 177.584 0.310 0.000 1.159 85 A CA -0.523 51.631 52.037 0.195 0.000 0.799 85 A CB 1.434 20.598 19.000 0.273 0.000 1.194 85 A HN 0.684 nan 8.150 nan 0.000 0.479 86 V N 2.656 122.681 119.914 0.185 0.000 2.384 86 V HA 0.474 4.594 4.120 0.000 0.000 0.287 86 V C -1.023 175.196 176.094 0.208 0.000 1.020 86 V CA -0.203 62.287 62.300 0.316 0.000 0.850 86 V CB 0.760 32.758 31.823 0.293 0.000 0.987 86 V HN 0.715 nan 8.190 nan 0.000 0.436 87 F N 2.528 122.735 119.950 0.428 0.000 2.427 87 F HA 0.432 4.959 4.527 0.000 0.000 0.348 87 F C 0.183 176.244 175.800 0.434 0.000 1.125 87 F CA -0.582 57.666 58.000 0.413 0.000 0.989 87 F CB 1.551 40.792 39.000 0.403 0.000 1.165 87 F HN 0.413 nan 8.300 nan 0.000 0.442 88 D N 4.136 124.822 120.400 0.477 0.000 2.396 88 D HA 0.353 4.993 4.640 0.000 0.000 0.225 88 D C -1.104 175.329 176.300 0.221 0.000 1.121 88 D CA -0.064 54.083 54.000 0.245 0.000 0.853 88 D CB 1.223 42.172 40.800 0.247 0.000 1.043 88 D HN 0.192 nan 8.370 nan 0.000 0.500 89 V N 6.210 126.264 119.914 0.232 0.000 2.407 89 V HA 0.344 4.465 4.120 0.000 0.000 0.291 89 V C 1.420 177.657 176.094 0.238 0.000 1.018 89 V CA -0.653 61.886 62.300 0.399 0.000 0.842 89 V CB 1.628 33.885 31.823 0.723 0.000 0.996 89 V HN 0.476 nan 8.190 nan 0.000 0.426 90 R N 1.439 122.061 120.500 0.203 0.000 2.140 90 R HA 0.188 4.528 4.340 0.000 0.000 0.213 90 R C 0.552 176.940 176.300 0.148 0.000 1.059 90 R CA 0.535 56.684 56.100 0.082 0.000 1.000 90 R CB 0.273 30.641 30.300 0.114 0.000 0.910 90 R HN 0.708 nan 8.270 nan 0.000 0.455 91 H N 0.144 119.338 119.070 0.207 0.000 3.038 91 H HA 0.278 4.834 4.556 0.000 0.000 0.362 91 H C -1.402 173.970 175.328 0.073 0.000 1.167 91 H CA -0.679 55.426 56.048 0.096 0.000 1.197 91 H CB 1.699 31.399 29.762 -0.103 0.000 1.840 91 H HN -0.037 nan 8.280 nan 0.000 0.540 92 M N 2.614 122.000 119.600 -0.356 0.000 2.662 92 M HA 0.634 5.114 4.480 0.000 0.000 0.310 92 M C -2.989 172.807 176.300 -0.839 0.000 1.204 92 M CA -2.094 52.715 55.300 -0.819 0.000 0.891 92 M CB 2.698 34.588 32.600 -1.184 0.000 1.732 92 M HN 0.143 nan 8.290 nan 0.000 0.467 93 P HA 0.040 nan 4.420 nan 0.000 0.265 93 P C -1.602 175.445 177.300 -0.422 0.000 1.193 93 P CA 0.225 63.014 63.100 -0.518 0.000 0.765 93 P CB 0.357 31.769 31.700 -0.481 0.000 0.823 94 Q N 1.829 121.505 119.800 -0.207 0.000 2.451 94 Q HA 0.828 5.168 4.340 0.000 0.000 0.281 94 Q C -0.779 175.260 176.000 0.065 0.000 1.099 94 Q CA -1.234 54.490 55.803 -0.132 0.000 0.806 94 Q CB 2.343 30.978 28.738 -0.172 0.000 1.419 94 Q HN 0.564 nan 8.270 nan 0.000 0.427 95 G N -0.098 108.755 108.800 0.088 0.000 2.326 95 G HA2 0.024 3.984 3.960 0.000 0.000 0.478 95 G HA3 0.024 3.984 3.960 0.000 0.000 0.478 95 G C -0.844 174.199 174.900 0.238 0.000 1.551 95 G CA -0.866 44.360 45.100 0.209 0.000 0.946 95 G HN 0.829 nan 8.290 nan 0.000 0.671 96 c N 1.158 119.847 118.600 0.148 0.000 2.642 96 c HA 0.523 5.093 4.570 0.000 0.000 0.420 96 c C 2.019 176.388 174.090 0.466 0.000 1.349 96 c CA 2.145 58.491 56.329 0.028 0.000 1.821 96 c CB -0.056 42.127 42.510 -0.545 0.000 2.637 96 c HN 2.638 nan 8.230 nan 0.000 0.605 97 G N 2.937 112.028 108.800 0.486 0.000 2.241 97 G HA2 -0.228 3.732 3.960 0.000 0.000 0.244 97 G HA3 -0.228 3.732 3.960 0.000 0.000 0.244 97 G C 0.211 175.336 174.900 0.376 0.000 0.998 97 G CA 0.393 45.818 45.100 0.542 0.000 0.621 97 G HN 1.101 nan 8.290 nan 0.000 0.519 98 T N -2.222 112.501 114.554 0.282 0.000 2.919 98 T HA 0.414 4.764 4.350 0.000 0.000 0.302 98 T C -0.244 174.467 174.700 0.018 0.000 1.031 98 T CA 0.436 62.536 62.100 0.000 0.000 1.127 98 T CB 1.818 70.677 68.868 -0.016 0.000 0.952 98 T HN 1.142 nan 8.240 nan 0.000 0.540 99 W N 6.727 127.843 121.300 -0.306 0.000 2.330 99 W HA 0.431 5.091 4.660 -0.000 0.000 0.286 99 W C -3.095 173.322 176.519 -0.170 0.000 1.019 99 W CA -3.165 54.038 57.345 -0.235 0.000 1.485 99 W CB 0.906 30.236 29.460 -0.218 0.000 1.457 99 W HN 0.567 nan 8.180 nan 0.000 0.359 100 P HA 0.684 nan 4.420 nan 0.000 0.284 100 P C -1.046 176.419 177.300 0.275 0.000 1.258 100 P CA -0.202 62.963 63.100 0.108 0.000 0.824 100 P CB 2.436 34.011 31.700 -0.208 0.000 1.038 101 A N 0.969 124.030 122.820 0.402 0.000 2.574 101 A HA 0.735 5.055 4.320 0.000 0.000 0.297 101 A C -1.429 176.392 177.584 0.396 0.000 1.062 101 A CA -0.686 51.546 52.037 0.325 0.000 0.686 101 A CB 1.439 20.388 19.000 -0.085 0.000 1.285 101 A HN 0.514 nan 8.150 nan 0.000 0.403 102 A N 2.534 125.488 122.820 0.224 0.000 2.304 102 A HA 0.868 5.188 4.320 0.000 0.000 0.314 102 A C -0.616 177.088 177.584 0.201 0.000 1.187 102 A CA -0.414 51.622 52.037 -0.001 0.000 0.810 102 A CB 0.437 19.126 19.000 -0.518 0.000 1.183 102 A HN 1.846 nan 8.150 nan 0.000 0.487 103 W N 0.990 122.283 121.300 -0.012 0.000 2.959 103 W HA 0.732 5.393 4.660 0.000 0.000 0.358 103 W C -1.329 175.302 176.519 0.187 0.000 1.228 103 W CA -0.913 56.487 57.345 0.092 0.000 1.183 103 W CB 0.334 29.854 29.460 0.100 0.000 1.467 103 W HN 0.604 nan 8.180 nan 0.000 0.578 104 E N 0.581 120.960 120.200 0.298 0.000 2.293 104 E HA 0.623 4.973 4.350 0.000 0.000 0.270 104 E C -1.165 175.533 176.600 0.164 0.000 0.879 104 E CA -0.601 55.883 56.400 0.141 0.000 0.756 104 E CB 2.987 32.870 29.700 0.305 0.000 1.208 104 E HN 0.396 nan 8.360 nan 0.000 0.428 105 T N 0.579 115.131 114.554 -0.004 0.000 2.749 105 T HA 0.145 4.495 4.350 0.000 0.000 0.310 105 T C -2.140 172.585 174.700 0.042 0.000 1.496 105 T CA -0.723 61.439 62.100 0.103 0.000 1.006 105 T CB 1.602 70.534 68.868 0.106 0.000 1.457 105 T HN 0.417 nan 8.240 nan 0.000 0.497 106 D N 1.226 121.688 120.400 0.103 0.000 2.460 106 D HA 0.365 5.005 4.640 0.000 0.000 0.232 106 D C 0.848 177.211 176.300 0.104 0.000 1.079 106 D CA -0.312 53.721 54.000 0.055 0.000 0.864 106 D CB 1.383 42.211 40.800 0.046 0.000 1.048 106 D HN 0.588 nan 8.370 nan 0.000 0.523 107 E N 1.697 121.925 120.200 0.046 0.000 2.204 107 E HA -0.077 4.273 4.350 0.000 0.000 0.195 107 E C 1.870 178.529 176.600 0.098 0.000 0.990 107 E CA 0.904 57.349 56.400 0.075 0.000 0.821 107 E CB 0.192 29.884 29.700 -0.014 0.000 0.750 107 E HN 0.625 nan 8.360 nan 0.000 0.477 108 G N 1.525 110.358 108.800 0.056 0.000 2.509 108 G HA2 -0.203 3.757 3.960 0.000 0.000 0.218 108 G HA3 -0.203 3.757 3.960 0.000 0.000 0.218 108 G C 0.730 175.667 174.900 0.062 0.000 1.124 108 G CA 1.218 46.345 45.100 0.044 0.000 0.776 108 G HN 0.339 nan 8.290 nan 0.000 0.547 109 D N -2.519 117.932 120.400 0.085 0.000 2.636 109 D HA -0.012 4.628 4.640 0.000 0.000 0.270 109 D C 0.039 176.394 176.300 0.091 0.000 1.430 109 D CA -1.240 52.800 54.000 0.067 0.000 0.796 109 D CB -1.132 39.675 40.800 0.013 0.000 1.117 109 D HN 0.243 nan 8.370 nan 0.000 0.480 110 W N 3.276 124.573 121.300 -0.006 0.000 2.409 110 W HA 0.155 4.815 4.660 0.000 0.000 0.338 110 W C -1.306 175.215 176.519 0.003 0.000 1.273 110 W CA -0.527 56.821 57.345 0.004 0.000 1.299 110 W CB 0.878 30.358 29.460 0.033 0.000 1.192 110 W HN -0.028 nan 8.180 nan 0.000 0.565 111 P HA 0.016 nan 4.420 nan 0.000 0.262 111 P C 0.393 177.308 177.300 -0.642 0.000 1.304 111 P CA 0.526 62.833 63.100 -1.322 0.000 0.859 111 P CB 0.374 31.140 31.700 -1.558 0.000 1.310 112 N N 0.619 119.113 118.700 -0.343 0.000 2.409 112 N HA -0.028 4.712 4.740 0.000 0.000 0.179 112 N C 1.754 177.125 175.510 -0.230 0.000 1.032 112 N CA 1.095 53.996 53.050 -0.248 0.000 0.898 112 N CB -0.324 38.070 38.487 -0.156 0.000 0.971 112 N HN 0.249 nan 8.380 nan 0.000 0.441 113 G N -0.170 108.514 108.800 -0.194 0.000 3.088 113 G HA2 0.365 4.325 3.960 0.000 0.000 0.212 113 G HA3 0.365 4.325 3.960 0.000 0.000 0.212 113 G C 0.671 175.416 174.900 -0.258 0.000 1.173 113 G CA 0.309 45.326 45.100 -0.139 0.000 0.779 113 G HN 0.462 nan 8.290 nan 0.000 0.540 114 G N -0.554 107.944 108.800 -0.503 0.000 2.819 114 G HA2 0.247 4.207 3.960 0.000 0.000 0.682 114 G HA3 0.247 4.207 3.960 0.000 0.000 0.682 114 G C -0.115 174.646 174.900 -0.231 0.000 1.481 114 G CA 0.026 44.598 45.100 -0.880 0.000 0.904 114 G HN 1.673 nan 8.290 nan 0.000 0.563 115 S N -1.751 113.975 115.700 0.044 0.000 2.546 115 S HA 0.745 5.215 4.470 0.000 0.000 0.272 115 S C -0.757 174.220 174.600 0.629 0.000 1.140 115 S CA 0.031 58.548 58.200 0.528 0.000 0.920 115 S CB 2.091 65.768 63.200 0.795 0.000 1.083 115 S HN 2.336 nan 8.310 nan 0.000 0.476 116 V N 1.737 122.016 119.914 0.608 0.000 2.444 116 V HA 0.613 4.733 4.120 0.000 0.000 0.294 116 V C -1.766 174.571 176.094 0.405 0.000 1.022 116 V CA -0.445 62.094 62.300 0.399 0.000 0.850 116 V CB 1.519 33.475 31.823 0.222 0.000 0.992 116 V HN 0.996 nan 8.190 nan 0.000 0.426 117 D N 5.576 126.164 120.400 0.313 0.000 2.280 117 D HA 0.471 5.111 4.640 0.000 0.000 0.236 117 D C 0.804 177.210 176.300 0.178 0.000 1.082 117 D CA -0.127 54.038 54.000 0.276 0.000 0.834 117 D CB 1.956 42.880 40.800 0.207 0.000 1.100 117 D HN 0.488 nan 8.370 nan 0.000 0.486 118 I N 1.376 122.012 120.570 0.110 0.000 2.628 118 I HA 0.140 4.310 4.170 0.000 0.000 0.255 118 I C 0.477 176.430 176.117 -0.273 0.000 1.119 118 I CA 0.546 61.838 61.300 -0.014 0.000 1.448 118 I CB 0.236 38.198 38.000 -0.063 0.000 1.133 118 I HN 0.210 nan 8.210 nan 0.000 0.438 119 I N 0.771 121.183 120.570 -0.262 0.000 2.466 119 I HA 0.411 4.581 4.170 0.000 0.000 0.289 119 I C -0.647 175.491 176.117 0.036 0.000 1.026 119 I CA -0.319 60.819 61.300 -0.269 0.000 1.078 119 I CB 2.043 39.868 38.000 -0.293 0.000 1.249 119 I HN 0.058 nan 8.210 nan 0.000 0.429 120 E N 3.765 124.011 120.200 0.076 0.000 2.400 120 E HA 0.685 5.036 4.350 0.000 0.000 0.285 120 E C -1.394 175.184 176.600 -0.037 0.000 1.005 120 E CA -0.583 55.922 56.400 0.174 0.000 0.816 120 E CB 2.670 32.516 29.700 0.243 0.000 1.220 120 E HN 0.818 nan 8.360 nan 0.000 0.426 121 G N 0.468 109.207 108.800 -0.102 0.000 2.489 121 G HA2 0.579 4.539 3.960 0.000 0.000 0.305 121 G HA3 0.579 4.539 3.960 0.000 0.000 0.305 121 G C -1.347 173.191 174.900 -0.603 0.000 1.311 121 G CA -0.011 44.693 45.100 -0.661 0.000 0.813 121 G HN 0.813 nan 8.290 nan 0.000 0.480 122 V N -3.290 116.159 119.914 -0.776 0.000 2.971 122 V HA 0.743 4.863 4.120 0.000 0.000 0.309 122 V C 0.042 175.935 176.094 -0.336 0.000 1.130 122 V CA -0.746 61.143 62.300 -0.685 0.000 0.964 122 V CB 1.674 32.703 31.823 -1.323 0.000 1.029 122 V HN 1.122 nan 8.190 nan 0.000 0.427 123 N N 2.074 120.677 118.700 -0.162 0.000 2.721 123 N HA -0.209 4.531 4.740 0.000 0.000 0.249 123 N C 0.200 175.657 175.510 -0.089 0.000 1.072 123 N CA 1.340 54.326 53.050 -0.107 0.000 0.710 123 N CB -1.122 37.262 38.487 -0.172 0.000 0.993 123 N HN 1.138 nan 8.380 nan 0.000 0.547 124 D N -2.102 118.302 120.400 0.006 0.000 3.077 124 D HA -0.179 4.461 4.640 0.000 0.000 0.217 124 D C -0.395 175.949 176.300 0.074 0.000 1.162 124 D CA 0.987 55.015 54.000 0.047 0.000 0.943 124 D CB -0.773 40.004 40.800 -0.038 0.000 1.122 124 D HN 0.463 nan 8.370 nan 0.000 0.413 125 Q N 0.711 120.513 119.800 0.003 0.000 2.402 125 Q HA 0.325 4.665 4.340 0.000 0.000 0.238 125 Q C 0.237 176.184 176.000 -0.088 0.000 1.126 125 Q CA 0.146 55.907 55.803 -0.071 0.000 0.904 125 Q CB 0.907 29.554 28.738 -0.151 0.000 1.357 125 Q HN 0.078 nan 8.270 nan 0.000 0.491 126 S N 4.226 119.956 115.700 0.049 0.000 2.593 126 S HA 0.361 4.832 4.470 0.000 0.000 0.269 126 S C -1.556 173.023 174.600 -0.035 0.000 1.334 126 S CA -0.677 57.551 58.200 0.047 0.000 1.015 126 S CB 0.288 63.551 63.200 0.104 0.000 0.912 126 S HN 0.481 nan 8.310 nan 0.000 0.541 127 P HA 0.271 nan 4.420 nan 0.000 0.297 127 P C -0.693 176.527 177.300 -0.133 0.000 1.307 127 P CA -0.748 62.343 63.100 -0.015 0.000 0.773 127 P CB 0.348 32.058 31.700 0.016 0.000 1.265 128 N N -0.985 117.680 118.700 -0.058 0.000 2.441 128 N HA 0.295 5.035 4.740 0.000 0.000 0.251 128 N C -0.787 174.686 175.510 -0.062 0.000 1.242 128 N CA 0.064 53.051 53.050 -0.106 0.000 0.898 128 N CB -0.017 38.490 38.487 0.034 0.000 1.100 128 N HN 0.482 nan 8.380 nan 0.000 0.443 129 A N 3.065 125.847 122.820 -0.064 0.000 2.318 129 A HA 0.640 4.960 4.320 0.000 0.000 0.324 129 A C -0.673 176.962 177.584 0.085 0.000 1.170 129 A CA -0.623 51.436 52.037 0.036 0.000 0.810 129 A CB 0.474 19.517 19.000 0.072 0.000 1.198 129 A HN 0.717 nan 8.150 nan 0.000 0.484 130 M N 2.198 121.886 119.600 0.146 0.000 2.114 130 M HA 0.458 4.938 4.480 0.000 0.000 0.332 130 M C -0.745 175.740 176.300 0.308 0.000 1.014 130 M CA 0.247 55.684 55.300 0.230 0.000 0.956 130 M CB 2.175 34.954 32.600 0.298 0.000 1.551 130 M HN 0.632 nan 8.290 nan 0.000 0.427 131 T N 3.922 118.574 114.554 0.164 0.000 2.952 131 T HA 0.653 5.003 4.350 0.000 0.000 0.305 131 T C -0.698 173.937 174.700 -0.109 0.000 1.064 131 T CA -0.793 61.320 62.100 0.022 0.000 1.008 131 T CB 1.386 70.266 68.868 0.020 0.000 1.078 131 T HN 0.463 nan 8.240 nan 0.000 0.459 132 L N 3.137 124.154 121.223 -0.342 0.000 2.322 132 L HA 0.564 4.904 4.340 0.000 0.000 0.279 132 L C -0.035 176.710 176.870 -0.208 0.000 1.036 132 L CA -1.001 53.738 54.840 -0.168 0.000 0.807 132 L CB 1.020 42.921 42.059 -0.263 0.000 1.226 132 L HN 0.581 nan 8.230 nan 0.000 0.433 133 H N 1.433 120.516 119.070 0.022 0.000 2.547 133 H HA 0.478 5.034 4.556 0.000 0.000 0.342 133 H C -0.497 174.671 175.328 -0.266 0.000 1.048 133 H CA -0.397 55.612 56.048 -0.065 0.000 1.204 133 H CB 2.320 32.142 29.762 0.101 0.000 1.493 133 H HN 0.688 nan 8.280 nan 0.000 0.511 134 T N 0.017 114.447 114.554 -0.207 0.000 2.864 134 T HA 0.558 4.908 4.350 0.000 0.000 0.289 134 T C 0.763 175.321 174.700 -0.237 0.000 1.082 134 T CA -0.730 61.202 62.100 -0.280 0.000 1.009 134 T CB 1.750 70.503 68.868 -0.192 0.000 1.234 134 T HN 0.528 nan 8.240 nan 0.000 0.526 135 G N -0.062 108.640 108.800 -0.164 0.000 2.486 135 G HA2 0.530 4.490 3.960 0.000 0.000 0.272 135 G HA3 0.530 4.490 3.960 0.000 0.000 0.272 135 G C 0.414 175.322 174.900 0.013 0.000 1.426 135 G CA -0.479 44.565 45.100 -0.093 0.000 1.058 135 G HN 1.196 nan 8.290 nan 0.000 0.531 136 A N -1.269 121.565 122.820 0.024 0.000 2.406 136 A HA 0.411 4.731 4.320 0.000 0.000 0.243 136 A C 1.027 178.683 177.584 0.120 0.000 1.082 136 A CA 0.743 52.802 52.037 0.037 0.000 0.786 136 A CB -0.176 18.833 19.000 0.015 0.000 1.029 136 A HN 1.575 nan 8.150 nan 0.000 0.495 137 N N -1.956 116.772 118.700 0.047 0.000 2.771 137 N HA -0.166 4.574 4.740 0.000 0.000 0.249 137 N C -0.957 174.516 175.510 -0.061 0.000 1.069 137 N CA 1.032 54.108 53.050 0.044 0.000 0.688 137 N CB -1.658 36.890 38.487 0.101 0.000 0.928 137 N HN 1.153 nan 8.380 nan 0.000 0.551 138 c N 0.922 119.418 118.600 -0.173 0.000 2.571 138 c HA 0.911 5.481 4.570 0.000 0.000 0.343 138 c C 0.003 173.997 174.090 -0.158 0.000 1.082 138 c CA 0.385 56.530 56.329 -0.306 0.000 1.339 138 c CB 0.064 42.195 42.510 -0.631 0.000 1.893 138 c HN 0.672 nan 8.230 nan 0.000 0.445 139 A N 6.898 129.654 122.820 -0.107 0.000 2.486 139 A HA 1.002 5.322 4.320 0.000 0.000 0.289 139 A C -1.166 176.388 177.584 -0.051 0.000 1.176 139 A CA -0.581 51.415 52.037 -0.069 0.000 0.757 139 A CB 1.530 20.497 19.000 -0.057 0.000 1.337 139 A HN 0.685 nan 8.150 nan 0.000 0.423 140 M N 1.725 121.301 119.600 -0.040 0.000 2.456 140 M HA 0.423 4.903 4.480 0.000 0.000 0.324 140 M C -2.577 173.677 176.300 -0.078 0.000 1.124 140 M CA -2.466 52.801 55.300 -0.054 0.000 0.959 140 M CB 1.156 33.744 32.600 -0.020 0.000 1.692 140 M HN 0.450 nan 8.290 nan 0.000 0.444 141 P HA 0.150 nan 4.420 nan 0.000 0.269 141 P C 0.158 177.405 177.300 -0.089 0.000 1.215 141 P CA -0.019 63.030 63.100 -0.086 0.000 0.780 141 P CB 0.440 32.084 31.700 -0.092 0.000 0.898 142 A N 1.618 124.398 122.820 -0.066 0.000 1.969 142 A HA -0.022 4.299 4.320 0.000 0.000 0.218 142 A C 1.262 178.806 177.584 -0.068 0.000 1.169 142 A CA 1.495 53.493 52.037 -0.065 0.000 0.635 142 A CB -0.523 18.451 19.000 -0.043 0.000 0.810 142 A HN 0.596 nan 8.150 nan 0.000 0.445 143 S N -0.150 115.515 115.700 -0.058 0.000 2.594 143 S HA 0.629 5.099 4.470 0.000 0.000 0.296 143 S C -0.663 173.911 174.600 -0.042 0.000 1.124 143 S CA -0.794 57.380 58.200 -0.043 0.000 1.011 143 S CB 0.813 64.001 63.200 -0.020 0.000 1.016 143 S HN 0.697 nan 8.310 nan 0.000 0.485 144 R N 1.936 122.418 120.500 -0.031 0.000 2.716 144 R HA 0.391 4.731 4.340 0.000 0.000 0.271 144 R C -1.556 174.804 176.300 0.101 0.000 1.028 144 R CA -0.698 55.422 56.100 0.033 0.000 0.883 144 R CB 0.015 30.280 30.300 -0.059 0.000 1.250 144 R HN 0.482 nan 8.270 nan 0.000 0.465 145 T N 3.445 118.115 114.554 0.194 0.000 2.750 145 T HA 0.416 4.766 4.350 0.000 0.000 0.286 145 T C 0.298 174.989 174.700 -0.014 0.000 0.911 145 T CA 0.103 62.236 62.100 0.054 0.000 1.130 145 T CB -0.463 68.388 68.868 -0.027 0.000 0.873 145 T HN 0.480 nan 8.240 nan 0.000 0.536 146 M N 0.720 120.297 119.600 -0.039 0.000 2.790 146 M HA 0.398 4.879 4.480 0.000 0.000 0.272 146 M C 0.712 176.979 176.300 -0.055 0.000 1.168 146 M CA -1.008 54.239 55.300 -0.088 0.000 0.829 146 M CB 1.343 33.888 32.600 -0.091 0.000 1.675 146 M HN 0.276 nan 8.290 nan 0.000 0.505 147 T N -1.837 112.682 114.554 -0.058 0.000 3.035 147 T HA 0.297 4.647 4.350 0.000 0.000 0.259 147 T C 0.947 175.649 174.700 0.005 0.000 1.078 147 T CA 0.800 62.889 62.100 -0.018 0.000 1.132 147 T CB -0.420 68.441 68.868 -0.013 0.000 0.900 147 T HN 0.902 nan 8.240 nan 0.000 0.480 148 G N 0.567 109.362 108.800 -0.008 0.000 2.653 148 G HA2 0.415 4.375 3.960 0.000 0.000 0.265 148 G HA3 0.415 4.375 3.960 0.000 0.000 0.265 148 G C -0.968 173.963 174.900 0.052 0.000 1.237 148 G CA -0.696 44.418 45.100 0.024 0.000 0.946 148 G HN 0.715 nan 8.290 nan 0.000 0.522 149 H N -0.872 118.178 119.070 -0.033 0.000 2.646 149 H HA 0.616 5.172 4.556 0.000 0.000 0.328 149 H C 0.174 175.477 175.328 -0.042 0.000 0.998 149 H CA -0.255 55.772 56.048 -0.035 0.000 1.225 149 H CB 0.942 30.691 29.762 -0.022 0.000 1.457 149 H HN 0.621 nan 8.280 nan 0.000 0.505 150 A N 3.921 126.420 122.820 -0.535 0.000 2.477 150 A HA 0.325 4.645 4.320 0.000 0.000 0.246 150 A C 1.107 178.343 177.584 -0.581 0.000 1.078 150 A CA 0.446 52.220 52.037 -0.438 0.000 0.770 150 A CB -0.036 18.787 19.000 -0.296 0.000 1.011 150 A HN 0.996 nan 8.150 nan 0.000 0.494 151 T N 0.872 115.265 114.554 -0.269 0.000 3.610 151 T HA 0.142 4.492 4.350 0.000 0.000 0.209 151 T C 0.464 175.097 174.700 -0.111 0.000 0.889 151 T CA 0.372 62.379 62.100 -0.155 0.000 1.469 151 T CB -0.637 68.196 68.868 -0.058 0.000 1.557 151 T HN 0.591 nan 8.240 nan 0.000 0.431 152 N N 1.875 120.522 118.700 -0.088 0.000 2.499 152 N HA 0.410 5.150 4.740 0.000 0.000 0.281 152 N C 0.006 175.475 175.510 -0.067 0.000 1.098 152 N CA -0.499 52.504 53.050 -0.079 0.000 0.979 152 N CB 0.679 39.111 38.487 -0.092 0.000 1.121 152 N HN 0.276 nan 8.380 nan 0.000 0.466 153 N N 0.660 119.323 118.700 -0.063 0.000 2.184 153 N HA 0.005 4.746 4.740 0.000 0.000 0.206 153 N C -0.757 174.725 175.510 -0.047 0.000 1.151 153 N CA 0.090 53.110 53.050 -0.049 0.000 0.878 153 N CB 0.062 38.513 38.487 -0.061 0.000 1.014 153 N HN 0.503 nan 8.380 nan 0.000 0.512 154 N N 0.681 119.345 118.700 -0.060 0.000 2.437 154 N HA 0.107 4.847 4.740 0.000 0.000 0.259 154 N C 0.687 176.140 175.510 -0.094 0.000 0.983 154 N CA -0.367 52.642 53.050 -0.068 0.000 0.937 154 N CB 0.613 39.064 38.487 -0.059 0.000 1.122 154 N HN -0.077 nan 8.380 nan 0.000 0.499 155 c N 1.164 119.700 118.600 -0.107 0.000 2.481 155 c HA 0.070 4.640 4.570 0.000 0.000 0.275 155 c C 0.782 174.784 174.090 -0.146 0.000 1.419 155 c CA -0.322 55.918 56.329 -0.149 0.000 1.773 155 c CB -1.305 41.120 42.510 -0.142 0.000 1.862 155 c HN 0.713 nan 8.230 nan 0.000 0.530 156 D N 1.318 121.651 120.400 -0.111 0.000 2.382 156 D HA 0.109 4.749 4.640 0.000 0.000 0.259 156 D C 1.354 177.616 176.300 -0.064 0.000 1.224 156 D CA 0.180 54.127 54.000 -0.089 0.000 0.894 156 D CB 0.978 41.741 40.800 -0.062 0.000 1.127 156 D HN 0.230 nan 8.370 nan 0.000 0.487 157 V N 2.321 122.198 119.914 -0.062 0.000 2.594 157 V HA -0.157 3.963 4.120 0.000 0.000 0.253 157 V C 1.354 177.464 176.094 0.027 0.000 1.069 157 V CA 1.263 63.574 62.300 0.019 0.000 1.082 157 V CB -0.489 31.354 31.823 0.033 0.000 0.680 157 V HN 0.485 nan 8.190 nan 0.000 0.469 158 N N 1.387 120.083 118.700 -0.007 0.000 2.446 158 N HA -0.026 4.714 4.740 0.000 0.000 0.179 158 N C 1.516 177.028 175.510 0.003 0.000 1.054 158 N CA 1.684 54.737 53.050 0.006 0.000 0.905 158 N CB 0.132 38.615 38.487 -0.006 0.000 0.973 158 N HN 0.854 nan 8.380 nan 0.000 0.448 159 T N -2.482 112.067 114.554 -0.009 0.000 3.170 159 T HA 0.096 4.446 4.350 0.000 0.000 0.288 159 T C 0.295 174.984 174.700 -0.018 0.000 0.992 159 T CA -0.413 61.680 62.100 -0.012 0.000 0.909 159 T CB 0.182 69.040 68.868 -0.017 0.000 1.133 159 T HN 0.029 nan 8.240 nan 0.000 0.530 160 D N 0.589 120.978 120.400 -0.018 0.000 2.513 160 D HA 0.256 4.896 4.640 0.000 0.000 0.222 160 D C 1.473 177.760 176.300 -0.023 0.000 1.210 160 D CA 0.044 54.025 54.000 -0.031 0.000 0.825 160 D CB -0.374 40.392 40.800 -0.057 0.000 1.037 160 D HN 0.401 nan 8.370 nan 0.000 0.506 161 G N 1.745 110.545 108.800 -0.001 0.000 2.198 161 G HA2 -0.433 3.527 3.960 0.000 0.000 0.260 161 G HA3 -0.433 3.527 3.960 0.000 0.000 0.260 161 G C 0.719 175.630 174.900 0.018 0.000 1.025 161 G CA 0.458 45.561 45.100 0.006 0.000 0.769 161 G HN 0.603 nan 8.290 nan 0.000 0.507 162 N N -1.816 116.919 118.700 0.058 0.000 2.753 162 N HA -0.232 4.508 4.740 0.000 0.000 0.251 162 N C 1.642 177.219 175.510 0.111 0.000 1.097 162 N CA 2.831 55.967 53.050 0.144 0.000 0.786 162 N CB -1.502 37.085 38.487 0.167 0.000 1.137 162 N HN 1.381 nan 8.380 nan 0.000 0.566 163 T N -3.535 111.000 114.554 -0.031 0.000 2.915 163 T HA 0.313 4.663 4.350 0.000 0.000 0.269 163 T C 1.414 175.969 174.700 -0.241 0.000 1.071 163 T CA 1.344 63.357 62.100 -0.145 0.000 1.132 163 T CB -0.493 68.270 68.868 -0.175 0.000 0.878 163 T HN 1.263 nan 8.240 nan 0.000 0.479 164 G N 0.780 109.381 108.800 -0.332 0.000 2.804 164 G HA2 -0.207 3.753 3.960 0.000 0.000 0.230 164 G HA3 -0.207 3.753 3.960 0.000 0.000 0.230 164 G C -0.026 174.685 174.900 -0.316 0.000 1.386 164 G CA -0.447 44.279 45.100 -0.622 0.000 0.875 164 G HN 1.574 nan 8.290 nan 0.000 0.557 165 c N -0.180 118.273 118.600 -0.246 0.000 2.255 165 c HA 0.919 5.489 4.570 0.000 0.000 0.326 165 c C 0.976 175.108 174.090 0.070 0.000 1.258 165 c CA 0.193 56.485 56.329 -0.061 0.000 1.676 165 c CB 0.365 42.888 42.510 0.022 0.000 2.314 165 c HN 1.973 nan 8.230 nan 0.000 0.509 166 G N 2.073 110.916 108.800 0.072 0.000 2.537 166 G HA2 0.746 4.706 3.960 0.000 0.000 0.308 166 G HA3 0.746 4.706 3.960 0.000 0.000 0.308 166 G C -1.433 173.522 174.900 0.091 0.000 1.237 166 G CA -0.687 44.489 45.100 0.125 0.000 0.968 166 G HN 0.914 nan 8.290 nan 0.000 0.481 167 V N 0.915 120.896 119.914 0.111 0.000 2.709 167 V HA 0.405 4.525 4.120 0.000 0.000 0.308 167 V C -0.843 175.277 176.094 0.043 0.000 1.062 167 V CA -0.984 61.313 62.300 -0.005 0.000 0.901 167 V CB 1.888 33.649 31.823 -0.104 0.000 1.003 167 V HN 0.684 nan 8.190 nan 0.000 0.425 168 Q N 2.594 122.420 119.800 0.044 0.000 2.274 168 Q HA 0.597 4.937 4.340 0.000 0.000 0.256 168 Q C 0.213 176.258 176.000 0.075 0.000 0.927 168 Q CA -0.255 55.591 55.803 0.072 0.000 0.939 168 Q CB 1.957 30.765 28.738 0.117 0.000 1.201 168 Q HN 0.911 nan 8.270 nan 0.000 0.426 169 A N 5.068 127.930 122.820 0.070 0.000 2.498 169 A HA 0.197 4.517 4.320 0.000 0.000 0.239 169 A C -1.172 176.458 177.584 0.076 0.000 1.068 169 A CA -0.838 51.250 52.037 0.084 0.000 0.766 169 A CB -0.046 19.009 19.000 0.092 0.000 1.003 169 A HN 0.517 nan 8.150 nan 0.000 0.497 170 P HA -0.023 nan 4.420 nan 0.000 0.226 170 P C 0.538 177.881 177.300 0.071 0.000 1.153 170 P CA 1.448 64.588 63.100 0.067 0.000 0.777 170 P CB -0.201 31.534 31.700 0.059 0.000 0.794 171 T N -4.899 109.716 114.554 0.102 0.000 2.912 171 T HA 0.684 5.034 4.350 0.000 0.000 0.288 171 T C 1.207 175.969 174.700 0.104 0.000 1.030 171 T CA -0.336 61.831 62.100 0.111 0.000 1.020 171 T CB 2.007 70.974 68.868 0.164 0.000 1.056 171 T HN -0.080 nan 8.240 nan 0.000 0.480 172 A N 2.376 125.251 122.820 0.091 0.000 1.972 172 A HA -0.077 4.243 4.320 0.000 0.000 0.219 172 A C 2.032 179.689 177.584 0.122 0.000 1.169 172 A CA 1.632 53.720 52.037 0.086 0.000 0.635 172 A CB -1.088 17.950 19.000 0.063 0.000 0.810 172 A HN 0.962 nan 8.150 nan 0.000 0.446 173 N N 0.871 119.667 118.700 0.160 0.000 2.571 173 N HA -0.094 4.646 4.740 0.000 0.000 0.189 173 N C 1.167 176.857 175.510 0.300 0.000 1.154 173 N CA 1.426 54.612 53.050 0.228 0.000 0.907 173 N CB -0.942 37.675 38.487 0.217 0.000 0.977 173 N HN 0.462 nan 8.380 nan 0.000 0.449 174 S N -2.252 113.489 115.700 0.068 0.000 2.474 174 S HA -0.046 4.424 4.470 0.000 0.000 0.235 174 S C 0.149 174.667 174.600 -0.137 0.000 0.997 174 S CA 0.029 57.966 58.200 -0.438 0.000 0.949 174 S CB -0.492 62.528 63.200 -0.299 0.000 0.766 174 S HN 0.468 nan 8.310 nan 0.000 0.517 175 Y N -0.120 120.114 120.300 -0.110 0.000 2.552 175 Y HA 0.503 5.053 4.550 0.000 0.000 0.337 175 Y C 0.395 176.233 175.900 -0.103 0.000 1.094 175 Y CA 0.056 58.023 58.100 -0.222 0.000 1.028 175 Y CB 1.025 39.366 38.460 -0.197 0.000 1.321 175 Y HN 0.458 nan 8.280 nan 0.000 0.456 176 G N 4.455 112.712 108.800 -0.904 0.000 2.593 176 G HA2 -0.248 3.712 3.960 0.000 0.000 0.237 176 G HA3 -0.248 3.712 3.960 0.000 0.000 0.237 176 G C -2.130 172.604 174.900 -0.276 0.000 1.312 176 G CA -0.325 44.410 45.100 -0.608 0.000 0.896 176 G HN 0.534 nan 8.290 nan 0.000 0.574 177 P HA -0.105 nan 4.420 nan 0.000 0.217 177 P C 2.173 179.441 177.300 -0.054 0.000 1.151 177 P CA 2.576 65.612 63.100 -0.108 0.000 0.849 177 P CB -0.101 31.559 31.700 -0.066 0.000 0.787 178 S N -1.969 113.725 115.700 -0.011 0.000 2.355 178 S HA -0.166 4.304 4.470 0.000 0.000 0.222 178 S C 1.756 176.396 174.600 0.067 0.000 1.031 178 S CA 0.819 59.038 58.200 0.032 0.000 0.993 178 S CB -1.122 62.112 63.200 0.058 0.000 0.859 178 S HN 0.033 nan 8.310 nan 0.000 0.453 179 F N 3.089 122.982 119.950 -0.095 0.000 2.065 179 F HA -0.174 4.353 4.527 0.000 0.000 0.298 179 F C 2.069 177.795 175.800 -0.123 0.000 1.112 179 F CA 2.138 60.089 58.000 -0.083 0.000 1.212 179 F CB -0.605 38.291 39.000 -0.173 0.000 0.975 179 F HN 0.254 nan 8.300 nan 0.000 0.476 180 N N 0.835 119.512 118.700 -0.039 0.000 2.120 180 N HA -0.152 4.588 4.740 0.000 0.000 0.188 180 N C 2.008 177.446 175.510 -0.120 0.000 1.024 180 N CA 1.466 54.392 53.050 -0.207 0.000 0.852 180 N CB -0.949 37.299 38.487 -0.399 0.000 1.003 180 N HN 0.447 nan 8.380 nan 0.000 0.424 181 A N 0.838 123.615 122.820 -0.071 0.000 1.940 181 A HA -0.137 4.183 4.320 0.000 0.000 0.219 181 A C 2.000 179.552 177.584 -0.053 0.000 1.176 181 A CA 1.584 53.598 52.037 -0.038 0.000 0.631 181 A CB -0.562 18.427 19.000 -0.019 0.000 0.814 181 A HN 0.261 nan 8.150 nan 0.000 0.446 182 N N -1.131 117.516 118.700 -0.088 0.000 2.398 182 N HA 0.171 4.911 4.740 0.000 0.000 0.188 182 N C 0.961 176.371 175.510 -0.167 0.000 1.122 182 N CA 1.128 54.119 53.050 -0.098 0.000 0.866 182 N CB 0.036 38.484 38.487 -0.065 0.000 0.970 182 N HN 0.605 nan 8.380 nan 0.000 0.462 183 G N -1.327 107.349 108.800 -0.206 0.000 2.143 183 G HA2 -0.118 3.842 3.960 0.000 0.000 0.249 183 G HA3 -0.118 3.842 3.960 0.000 0.000 0.249 183 G C 0.782 175.427 174.900 -0.426 0.000 0.981 183 G CA 0.461 45.427 45.100 -0.223 0.000 0.665 183 G HN 0.903 nan 8.290 nan 0.000 0.528 184 G N -1.293 107.011 108.800 -0.827 0.000 2.498 184 G HA2 0.471 4.431 3.960 0.000 0.000 0.251 184 G HA3 0.471 4.431 3.960 0.000 0.000 0.251 184 G C 1.089 175.509 174.900 -0.799 0.000 1.170 184 G CA 1.190 45.353 45.100 -1.561 0.000 0.944 184 G HN 2.776 nan 8.290 nan 0.000 0.567 185 G N -3.029 105.515 108.800 -0.426 0.000 2.351 185 G HA2 0.443 4.403 3.960 0.000 0.000 0.279 185 G HA3 0.443 4.403 3.960 0.000 0.000 0.279 185 G C -1.464 173.393 174.900 -0.072 0.000 1.297 185 G CA 0.129 45.059 45.100 -0.282 0.000 0.886 185 G HN 1.236 nan 8.290 nan 0.000 0.493 186 W N 0.075 121.462 121.300 0.145 0.000 2.632 186 W HA 0.638 5.298 4.660 0.000 0.000 0.328 186 W C -1.320 175.364 176.519 0.274 0.000 1.044 186 W CA -0.695 56.802 57.345 0.254 0.000 1.225 186 W CB 1.927 31.455 29.460 0.114 0.000 1.396 186 W HN 0.406 nan 8.180 nan 0.000 0.499 187 Y N 1.314 122.055 120.300 0.734 0.000 2.352 187 Y HA 0.560 5.110 4.550 0.000 0.000 0.339 187 Y C 0.268 176.551 175.900 0.638 0.000 0.992 187 Y CA -0.585 57.905 58.100 0.650 0.000 1.100 187 Y CB 1.856 40.606 38.460 0.483 0.000 1.192 187 Y HN 0.379 nan 8.280 nan 0.000 0.458 188 A N 5.110 128.372 122.820 0.738 0.000 2.393 188 A HA 0.776 5.096 4.320 0.000 0.000 0.306 188 A C -1.298 176.760 177.584 0.790 0.000 1.050 188 A CA -0.779 51.664 52.037 0.677 0.000 0.724 188 A CB 1.601 20.847 19.000 0.410 0.000 1.248 188 A HN 0.650 nan 8.150 nan 0.000 0.424 189 M N 2.433 122.424 119.600 0.651 0.000 2.259 189 M HA 0.404 4.884 4.480 0.000 0.000 0.304 189 M C -1.097 175.425 176.300 0.371 0.000 1.019 189 M CA -0.105 55.508 55.300 0.520 0.000 0.922 189 M CB 1.467 34.310 32.600 0.405 0.000 1.600 189 M HN 0.916 nan 8.290 nan 0.000 0.433 190 E N 4.760 125.225 120.200 0.442 0.000 2.158 190 E HA 0.422 4.772 4.350 0.000 0.000 0.271 190 E C -1.351 175.353 176.600 0.173 0.000 0.911 190 E CA -0.476 56.070 56.400 0.245 0.000 0.767 190 E CB 1.730 31.725 29.700 0.492 0.000 1.120 190 E HN 0.735 nan 8.360 nan 0.000 0.405 191 R N 3.246 123.691 120.500 -0.090 0.000 2.437 191 R HA 0.372 4.712 4.340 0.000 0.000 0.310 191 R C -0.830 175.389 176.300 -0.135 0.000 0.955 191 R CA -0.199 55.836 56.100 -0.108 0.000 0.851 191 R CB 1.461 31.682 30.300 -0.131 0.000 1.161 191 R HN 0.721 nan 8.270 nan 0.000 0.446 192 T N -0.893 113.478 114.554 -0.305 0.000 2.831 192 T HA 0.157 4.507 4.350 0.000 0.000 0.287 192 T C 0.780 175.353 174.700 -0.213 0.000 1.070 192 T CA -0.872 61.049 62.100 -0.298 0.000 1.010 192 T CB 1.345 69.867 68.868 -0.576 0.000 1.264 192 T HN 0.620 nan 8.240 nan 0.000 0.532 193 N N -0.155 118.470 118.700 -0.125 0.000 2.364 193 N HA -0.108 4.632 4.740 0.000 0.000 0.183 193 N C 1.271 176.751 175.510 -0.049 0.000 1.022 193 N CA 1.092 54.115 53.050 -0.045 0.000 0.883 193 N CB -0.072 38.413 38.487 -0.003 0.000 0.965 193 N HN 0.524 nan 8.380 nan 0.000 0.438 194 S N -0.634 114.980 115.700 -0.143 0.000 2.492 194 S HA 0.166 4.636 4.470 0.000 0.000 0.218 194 S C -0.204 174.478 174.600 0.136 0.000 1.016 194 S CA 0.044 58.239 58.200 -0.007 0.000 0.916 194 S CB 0.185 63.429 63.200 0.074 0.000 0.791 194 S HN 0.486 nan 8.310 nan 0.000 0.513 195 F N -1.097 118.924 119.950 0.119 0.000 2.770 195 F HA 0.634 5.161 4.527 0.000 0.000 0.313 195 F C -1.888 173.981 175.800 0.116 0.000 1.154 195 F CA -1.830 56.260 58.000 0.150 0.000 0.923 195 F CB 0.538 39.743 39.000 0.343 0.000 1.301 195 F HN -0.234 nan 8.300 nan 0.000 0.449 196 I N 1.908 122.789 120.570 0.519 0.000 2.509 196 I HA 0.523 4.693 4.170 0.000 0.000 0.293 196 I C -0.921 175.529 176.117 0.556 0.000 1.020 196 I CA -0.733 60.829 61.300 0.438 0.000 1.088 196 I CB 2.326 40.395 38.000 0.116 0.000 1.267 196 I HN 0.574 nan 8.210 nan 0.000 0.430 197 K N 4.792 125.425 120.400 0.388 0.000 2.371 197 K HA 0.759 5.079 4.320 0.000 0.000 0.251 197 K C -1.512 175.088 176.600 -0.001 0.000 0.934 197 K CA -0.758 55.526 56.287 -0.005 0.000 0.798 197 K CB 3.056 35.246 32.500 -0.516 0.000 1.204 197 K HN 0.220 nan 8.250 nan 0.000 0.427 198 V N 2.160 122.019 119.914 -0.091 0.000 2.604 198 V HA 0.451 4.571 4.120 0.000 0.000 0.305 198 V C -0.910 175.179 176.094 -0.008 0.000 1.043 198 V CA -0.919 61.471 62.300 0.151 0.000 0.888 198 V CB 1.411 33.423 31.823 0.314 0.000 0.995 198 V HN 0.685 nan 8.190 nan 0.000 0.429 199 W N 3.766 125.240 121.300 0.291 0.000 2.587 199 W HA 0.542 5.202 4.660 0.000 0.000 0.324 199 W C -0.904 175.659 176.519 0.072 0.000 1.040 199 W CA -0.764 56.649 57.345 0.112 0.000 1.222 199 W CB 2.116 31.663 29.460 0.145 0.000 1.381 199 W HN 0.519 nan 8.180 nan 0.000 0.483 200 F N 3.611 123.474 119.950 -0.144 0.000 2.458 200 F HA 0.595 5.122 4.527 0.000 0.000 0.336 200 F C -1.591 173.878 175.800 -0.553 0.000 1.114 200 F CA -1.676 56.077 58.000 -0.411 0.000 0.987 200 F CB 0.706 39.437 39.000 -0.449 0.000 1.130 200 F HN 0.082 nan 8.300 nan 0.000 0.458 201 F N 6.854 126.304 119.950 -0.834 0.000 2.460 201 F HA 0.468 4.996 4.527 0.000 0.000 0.341 201 F C -2.277 172.922 175.800 -1.001 0.000 1.130 201 F CA -2.327 55.246 58.000 -0.712 0.000 0.962 201 F CB 1.355 40.191 39.000 -0.273 0.000 1.171 201 F HN 0.328 nan 8.300 nan 0.000 0.436 202 P HA 0.090 nan 4.420 nan 0.000 0.269 202 P C 0.682 177.958 177.300 -0.041 0.000 1.215 202 P CA -0.355 62.522 63.100 -0.372 0.000 0.780 202 P CB 0.941 32.610 31.700 -0.052 0.000 0.898 203 R N 3.243 123.679 120.500 -0.106 0.000 2.117 203 R HA -0.185 4.155 4.340 0.000 0.000 0.243 203 R C 1.424 177.771 176.300 0.078 0.000 1.143 203 R CA 2.178 58.194 56.100 -0.140 0.000 0.968 203 R CB -1.053 29.095 30.300 -0.253 0.000 0.863 203 R HN 0.559 nan 8.270 nan 0.000 0.444 204 N N -0.221 118.506 118.700 0.044 0.000 2.322 204 N HA 0.074 4.814 4.740 0.000 0.000 0.194 204 N C -0.509 175.041 175.510 0.066 0.000 1.126 204 N CA 0.519 53.601 53.050 0.055 0.000 0.845 204 N CB -0.116 38.385 38.487 0.023 0.000 0.976 204 N HN 0.217 nan 8.380 nan 0.000 0.475 205 A N 0.308 123.183 122.820 0.092 0.000 2.546 205 A HA 0.439 4.759 4.320 0.000 0.000 0.243 205 A C 1.453 179.051 177.584 0.024 0.000 1.063 205 A CA 0.207 52.286 52.037 0.070 0.000 0.757 205 A CB -0.161 18.911 19.000 0.121 0.000 0.991 205 A HN 0.373 nan 8.150 nan 0.000 0.503 206 G N 1.055 109.861 108.800 0.011 0.000 2.650 206 G HA2 -0.103 3.857 3.960 0.000 0.000 0.214 206 G HA3 -0.103 3.857 3.960 0.000 0.000 0.214 206 G C 0.729 175.593 174.900 -0.059 0.000 1.136 206 G CA 0.686 45.774 45.100 -0.020 0.000 0.789 206 G HN 1.017 nan 8.290 nan 0.000 0.536 207 N N -1.114 117.551 118.700 -0.057 0.000 2.235 207 N HA 0.196 4.936 4.740 0.000 0.000 0.231 207 N C -0.001 175.319 175.510 -0.316 0.000 1.177 207 N CA -0.507 52.483 53.050 -0.101 0.000 0.874 207 N CB 1.035 39.532 38.487 0.017 0.000 1.097 207 N HN 0.007 nan 8.380 nan 0.000 0.518 208 V N 2.047 121.683 119.914 -0.462 0.000 2.485 208 V HA 0.222 4.342 4.120 0.000 0.000 0.287 208 V C -2.122 173.404 176.094 -0.946 0.000 1.022 208 V CA -1.475 60.214 62.300 -1.018 0.000 1.067 208 V CB 0.284 31.534 31.823 -0.954 0.000 0.967 208 V HN 0.179 nan 8.190 nan 0.000 0.479 209 P HA 0.076 nan 4.420 nan 0.000 0.262 209 P C 0.541 177.428 177.300 -0.688 0.000 1.182 209 P CA 0.435 63.058 63.100 -0.794 0.000 0.761 209 P CB 0.389 31.477 31.700 -1.020 0.000 0.795 210 N N 2.648 121.088 118.700 -0.432 0.000 2.205 210 N HA -0.218 4.522 4.740 0.000 0.000 0.186 210 N C 1.099 176.418 175.510 -0.318 0.000 1.015 210 N CA 1.489 54.334 53.050 -0.341 0.000 0.862 210 N CB -0.259 38.105 38.487 -0.206 0.000 0.986 210 N HN 0.341 nan 8.380 nan 0.000 0.429 211 D N -0.097 120.137 120.400 -0.277 0.000 2.170 211 D HA -0.186 4.455 4.640 0.000 0.000 0.193 211 D C 1.754 177.869 176.300 -0.308 0.000 1.004 211 D CA 1.118 55.005 54.000 -0.189 0.000 0.860 211 D CB -0.111 40.725 40.800 0.060 0.000 0.931 211 D HN 0.444 nan 8.370 nan 0.000 0.448 212 I N -0.041 120.163 120.570 -0.610 0.000 2.385 212 I HA -0.082 4.088 4.170 0.000 0.000 0.244 212 I C 2.368 178.072 176.117 -0.689 0.000 1.089 212 I CA 0.665 61.543 61.300 -0.703 0.000 1.410 212 I CB -0.114 37.244 38.000 -1.070 0.000 1.117 212 I HN -0.082 nan 8.210 nan 0.000 0.429 213 A N -0.248 122.014 122.820 -0.930 0.000 1.902 213 A HA -0.157 4.163 4.320 0.000 0.000 0.217 213 A C 2.350 179.813 177.584 -0.202 0.000 1.181 213 A CA 2.130 53.658 52.037 -0.848 0.000 0.623 213 A CB -0.517 17.948 19.000 -0.890 0.000 0.818 213 A HN 0.357 nan 8.150 nan 0.000 0.443 214 S N -1.829 113.763 115.700 -0.179 0.000 2.517 214 S HA 0.364 4.834 4.470 0.000 0.000 0.214 214 S C 1.159 175.769 174.600 0.016 0.000 0.991 214 S CA 0.565 58.739 58.200 -0.043 0.000 0.906 214 S CB 0.107 63.272 63.200 -0.058 0.000 0.789 214 S HN 1.583 nan 8.310 nan 0.000 0.513 215 G N 4.024 112.838 108.800 0.024 0.000 2.371 215 G HA2 -0.206 3.754 3.960 0.000 0.000 0.299 215 G HA3 -0.206 3.754 3.960 0.000 0.000 0.299 215 G C -1.960 173.018 174.900 0.131 0.000 1.014 215 G CA -0.126 45.049 45.100 0.125 0.000 1.097 215 G HN 0.423 nan 8.290 nan 0.000 0.512 216 P HA 0.520 nan 4.420 nan 0.000 0.289 216 P C 1.016 178.440 177.300 0.206 0.000 1.299 216 P CA 0.369 63.532 63.100 0.105 0.000 0.766 216 P CB 0.687 32.419 31.700 0.053 0.000 1.226 217 A N -0.762 122.157 122.820 0.165 0.000 2.169 217 A HA 0.138 4.458 4.320 0.000 0.000 0.212 217 A C 0.752 178.512 177.584 0.293 0.000 1.153 217 A CA 0.940 53.105 52.037 0.213 0.000 0.756 217 A CB -0.741 18.338 19.000 0.131 0.000 0.813 217 A HN 0.563 nan 8.150 nan 0.000 0.471 218 T N 0.941 115.596 114.554 0.169 0.000 2.824 218 T HA 0.599 4.949 4.350 0.000 0.000 0.282 218 T C -0.361 174.281 174.700 -0.098 0.000 0.993 218 T CA -0.265 61.826 62.100 -0.014 0.000 0.967 218 T CB 1.379 70.230 68.868 -0.027 0.000 0.960 218 T HN 0.428 nan 8.240 nan 0.000 0.441 219 I N 0.332 120.765 120.570 -0.228 0.000 2.892 219 I HA 0.839 5.009 4.170 0.000 0.000 0.306 219 I C -1.050 174.913 176.117 -0.257 0.000 1.078 219 I CA -1.026 60.127 61.300 -0.246 0.000 1.032 219 I CB 2.432 40.181 38.000 -0.418 0.000 1.229 219 I HN 0.384 nan 8.210 nan 0.000 0.435 220 N N 2.022 120.545 118.700 -0.295 0.000 2.581 220 N HA 0.200 4.940 4.740 0.000 0.000 0.279 220 N C 0.318 175.367 175.510 -0.767 0.000 1.124 220 N CA -0.108 52.713 53.050 -0.381 0.000 0.833 220 N CB 1.655 40.005 38.487 -0.228 0.000 1.338 220 N HN 0.861 nan 8.380 nan 0.000 0.533 221 T N -0.676 113.278 114.554 -1.000 0.000 3.007 221 T HA -0.052 4.298 4.350 0.000 0.000 0.270 221 T C 0.856 175.123 174.700 -0.722 0.000 1.107 221 T CA 0.865 62.014 62.100 -1.586 0.000 1.118 221 T CB 0.022 68.229 68.868 -1.102 0.000 0.889 221 T HN 0.225 nan 8.240 nan 0.000 0.506 222 D N 2.122 122.294 120.400 -0.379 0.000 2.221 222 D HA -0.056 4.584 4.640 0.000 0.000 0.204 222 D C 1.462 177.702 176.300 -0.100 0.000 0.982 222 D CA 0.758 54.661 54.000 -0.160 0.000 0.857 222 D CB -0.285 40.446 40.800 -0.116 0.000 0.934 222 D HN 0.442 nan 8.370 nan 0.000 0.475 223 N N -0.551 118.068 118.700 -0.136 0.000 2.322 223 N HA -0.040 4.700 4.740 0.000 0.000 0.194 223 N C 0.616 176.234 175.510 0.180 0.000 1.126 223 N CA 0.027 53.087 53.050 0.016 0.000 0.845 223 N CB 0.011 38.506 38.487 0.012 0.000 0.976 223 N HN 0.289 nan 8.380 nan 0.000 0.475 224 W N 1.227 122.428 121.300 -0.165 0.000 3.278 224 W HA 0.403 5.063 4.660 0.000 0.000 0.308 224 W C 1.312 177.879 176.519 0.080 0.000 1.253 224 W CA -0.139 57.064 57.345 -0.237 0.000 1.759 224 W CB -0.577 28.428 29.460 -0.757 0.000 1.093 224 W HN -0.002 nan 8.180 nan 0.000 0.648 225 G N 0.399 109.394 108.800 0.326 0.000 2.750 225 G HA2 -0.252 3.708 3.960 0.000 0.000 0.228 225 G HA3 -0.252 3.708 3.960 0.000 0.000 0.228 225 G C 0.013 175.166 174.900 0.422 0.000 1.367 225 G CA -0.379 44.907 45.100 0.309 0.000 0.871 225 G HN -0.065 nan 8.290 nan 0.000 0.560 226 T N 4.292 118.989 114.554 0.238 0.000 2.916 226 T HA 0.482 4.832 4.350 0.000 0.000 0.303 226 T C -1.430 173.288 174.700 0.031 0.000 1.025 226 T CA 0.318 62.468 62.100 0.084 0.000 1.142 226 T CB 1.213 70.080 68.868 -0.002 0.000 0.947 226 T HN 0.662 nan 8.240 nan 0.000 0.544 227 P HA 0.131 nan 4.420 nan 0.000 0.272 227 P C 0.708 177.761 177.300 -0.412 0.000 1.223 227 P CA -0.246 62.334 63.100 -0.868 0.000 0.784 227 P CB 0.593 31.616 31.700 -1.129 0.000 0.923 228 T N 0.250 114.607 114.554 -0.328 0.000 2.737 228 T HA 0.025 4.375 4.350 0.000 0.000 0.265 228 T C 0.967 175.594 174.700 -0.122 0.000 1.038 228 T CA 1.570 63.599 62.100 -0.118 0.000 1.144 228 T CB -0.237 68.646 68.868 0.026 0.000 0.866 228 T HN 0.671 nan 8.240 nan 0.000 0.434 229 A N 0.445 123.170 122.820 -0.159 0.000 2.355 229 A HA 0.725 5.046 4.320 0.000 0.000 0.317 229 A C -1.421 176.005 177.584 -0.263 0.000 1.094 229 A CA -0.722 51.186 52.037 -0.215 0.000 0.764 229 A CB 1.063 20.019 19.000 -0.073 0.000 1.230 229 A HN 0.455 nan 8.150 nan 0.000 0.448 230 F N 2.071 121.643 119.950 -0.630 0.000 2.536 230 F HA 0.672 5.199 4.527 0.000 0.000 0.322 230 F C -1.732 173.664 175.800 -0.673 0.000 1.144 230 F CA -1.026 56.673 58.000 -0.503 0.000 0.924 230 F CB 1.363 40.140 39.000 -0.372 0.000 1.181 230 F HN 0.508 nan 8.300 nan 0.000 0.438 231 F N 7.365 127.269 119.950 -0.078 0.000 2.453 231 F HA 0.358 4.886 4.527 0.000 0.000 0.358 231 F C -2.243 173.355 175.800 -0.337 0.000 1.129 231 F CA -2.167 55.699 58.000 -0.222 0.000 1.200 231 F CB 0.414 39.382 39.000 -0.052 0.000 1.431 231 F HN 0.228 nan 8.300 nan 0.000 0.503 232 P HA 0.080 nan 4.420 nan 0.000 0.277 232 P C 0.089 177.322 177.300 -0.113 0.000 1.276 232 P CA -0.226 62.582 63.100 -0.487 0.000 0.788 232 P CB 0.912 32.125 31.700 -0.812 0.000 1.114 233 N N -2.136 116.561 118.700 -0.005 0.000 2.251 233 N HA -0.011 4.729 4.740 0.000 0.000 0.217 233 N C 0.759 176.272 175.510 0.005 0.000 1.124 233 N CA 0.071 53.138 53.050 0.028 0.000 0.843 233 N CB -1.298 37.235 38.487 0.077 0.000 1.024 233 N HN 0.117 nan 8.380 nan 0.000 0.501 234 T N 0.766 115.300 114.554 -0.033 0.000 2.685 234 T HA -0.157 4.193 4.350 0.000 0.000 0.268 234 T C 0.519 175.207 174.700 -0.020 0.000 1.034 234 T CA 1.846 63.930 62.100 -0.026 0.000 1.149 234 T CB -0.250 68.584 68.868 -0.056 0.000 0.860 234 T HN 0.528 nan 8.240 nan 0.000 0.449 235 N N -0.804 117.877 118.700 -0.033 0.000 2.305 235 N HA 0.371 5.111 4.740 0.000 0.000 0.248 235 N C -1.140 174.346 175.510 -0.041 0.000 1.290 235 N CA -0.210 52.821 53.050 -0.030 0.000 0.873 235 N CB 1.163 39.627 38.487 -0.039 0.000 1.261 235 N HN 0.241 nan 8.380 nan 0.000 0.504 236 c N 0.787 119.369 118.600 -0.031 0.000 2.817 236 c HA 0.196 4.766 4.570 0.000 0.000 0.385 236 c C -1.358 172.750 174.090 0.030 0.000 1.050 236 c CA -1.050 55.241 56.329 -0.063 0.000 1.245 236 c CB 0.356 42.798 42.510 -0.114 0.000 1.706 236 c HN 0.307 nan 8.230 nan 0.000 0.488 237 D N 5.450 125.920 120.400 0.116 0.000 2.367 237 D HA 0.098 4.738 4.640 0.000 0.000 0.255 237 D C 1.415 177.887 176.300 0.288 0.000 1.300 237 D CA -0.115 53.997 54.000 0.188 0.000 0.959 237 D CB 0.468 41.383 40.800 0.192 0.000 1.064 237 D HN 0.527 nan 8.370 nan 0.000 0.509 238 I N 3.324 124.010 120.570 0.192 0.000 2.127 238 I HA -0.182 3.989 4.170 0.000 0.000 0.241 238 I C 2.344 178.639 176.117 0.297 0.000 1.075 238 I CA 1.220 62.656 61.300 0.227 0.000 1.334 238 I CB -1.357 36.699 38.000 0.092 0.000 1.040 238 I HN 0.482 nan 8.210 nan 0.000 0.405 239 G N 0.399 109.308 108.800 0.182 0.000 2.432 239 G HA2 -0.239 3.721 3.960 0.000 0.000 0.219 239 G HA3 -0.239 3.721 3.960 0.000 0.000 0.219 239 G C 1.709 176.705 174.900 0.161 0.000 1.135 239 G CA 1.134 46.330 45.100 0.160 0.000 0.767 239 G HN 0.535 nan 8.290 nan 0.000 0.550 240 S N -0.985 114.801 115.700 0.144 0.000 2.562 240 S HA 0.068 4.538 4.470 0.000 0.000 0.221 240 S C 1.581 176.102 174.600 -0.131 0.000 0.975 240 S CA 0.285 58.489 58.200 0.008 0.000 0.918 240 S CB -0.384 62.789 63.200 -0.045 0.000 0.772 240 S HN 0.553 nan 8.310 nan 0.000 0.531 241 H N -0.752 118.370 119.070 0.087 0.000 2.705 241 H HA 0.378 4.934 4.556 0.000 0.000 0.269 241 H C -0.944 174.241 175.328 -0.237 0.000 0.998 241 H CA 0.028 56.046 56.048 -0.051 0.000 1.193 241 H CB 0.321 30.059 29.762 -0.039 0.000 1.485 241 H HN 0.402 nan 8.280 nan 0.000 0.521 242 F N 1.931 121.931 119.950 0.084 0.000 2.529 242 F HA 0.171 4.698 4.527 0.000 0.000 0.320 242 F C 0.104 175.935 175.800 0.051 0.000 1.118 242 F CA -1.153 56.890 58.000 0.072 0.000 0.915 242 F CB 1.709 40.768 39.000 0.098 0.000 1.161 242 F HN 0.067 nan 8.300 nan 0.000 0.445 243 D N 1.266 121.766 120.400 0.166 0.000 2.570 243 D HA 0.614 5.254 4.640 0.000 0.000 0.266 243 D C -0.504 175.881 176.300 0.141 0.000 1.182 243 D CA -0.890 53.183 54.000 0.122 0.000 1.088 243 D CB 0.007 40.835 40.800 0.046 0.000 1.186 243 D HN 0.530 nan 8.370 nan 0.000 0.618 244 A N -0.119 122.746 122.820 0.074 0.000 2.491 244 A HA 0.311 4.631 4.320 0.000 0.000 0.261 244 A C -0.429 177.180 177.584 0.042 0.000 1.101 244 A CA -0.252 51.811 52.037 0.043 0.000 0.772 244 A CB -0.826 18.161 19.000 -0.022 0.000 1.043 244 A HN 0.425 nan 8.150 nan 0.000 0.501 245 N N 1.832 120.580 118.700 0.080 0.000 2.361 245 N HA 0.359 5.099 4.740 0.000 0.000 0.302 245 N C -0.787 174.749 175.510 0.043 0.000 1.074 245 N CA -0.585 52.517 53.050 0.087 0.000 0.850 245 N CB 1.274 39.881 38.487 0.201 0.000 1.228 245 N HN 0.697 nan 8.380 nan 0.000 0.491 246 N N 0.117 118.797 118.700 -0.033 0.000 2.483 246 N HA 0.372 5.112 4.740 0.000 0.000 0.269 246 N C -0.205 175.278 175.510 -0.045 0.000 1.209 246 N CA -0.244 52.760 53.050 -0.077 0.000 0.969 246 N CB 1.227 39.597 38.487 -0.195 0.000 1.173 246 N HN 0.409 nan 8.380 nan 0.000 0.475 247 I N 1.494 122.054 120.570 -0.016 0.000 2.395 247 I HA 0.297 4.468 4.170 0.000 0.000 0.289 247 I C -0.227 175.828 176.117 -0.103 0.000 1.023 247 I CA -0.218 61.117 61.300 0.058 0.000 1.350 247 I CB 0.482 38.661 38.000 0.299 0.000 1.409 247 I HN 0.256 nan 8.210 nan 0.000 0.507 248 I N 7.138 127.572 120.570 -0.226 0.000 2.545 248 I HA 0.482 4.652 4.170 0.000 0.000 0.292 248 I C -0.692 175.364 176.117 -0.101 0.000 1.040 248 I CA -0.580 60.528 61.300 -0.322 0.000 1.068 248 I CB 2.238 39.741 38.000 -0.829 0.000 1.251 248 I HN 0.371 nan 8.210 nan 0.000 0.424 249 I N 6.548 127.087 120.570 -0.052 0.000 2.466 249 I HA 0.436 4.606 4.170 0.000 0.000 0.289 249 I C -0.799 175.251 176.117 -0.112 0.000 1.026 249 I CA -0.471 60.728 61.300 -0.168 0.000 1.078 249 I CB 1.818 39.542 38.000 -0.459 0.000 1.249 249 I HN 0.668 nan 8.210 nan 0.000 0.429 250 N N 6.082 124.834 118.700 0.087 0.000 2.934 250 N HA 0.594 5.334 4.740 0.000 0.000 0.253 250 N C -2.010 173.708 175.510 0.346 0.000 1.466 250 N CA -0.753 52.392 53.050 0.158 0.000 0.858 250 N CB 2.880 41.423 38.487 0.093 0.000 1.459 250 N HN 0.450 nan 8.380 nan 0.000 0.532 251 L N -0.014 121.369 121.223 0.267 0.000 2.482 251 L HA 0.562 4.902 4.340 0.000 0.000 0.269 251 L C -0.640 176.192 176.870 -0.063 0.000 0.967 251 L CA 0.102 54.984 54.840 0.070 0.000 0.851 251 L CB 1.718 43.789 42.059 0.021 0.000 1.242 251 L HN 0.902 nan 8.230 nan 0.000 0.404 252 T N 3.380 117.771 114.554 -0.271 0.000 2.919 252 T HA 0.778 5.128 4.350 0.000 0.000 0.282 252 T C -1.127 173.253 174.700 -0.533 0.000 1.020 252 T CA -0.238 61.649 62.100 -0.354 0.000 0.994 252 T CB 0.673 69.349 68.868 -0.321 0.000 1.180 252 T HN 0.322 nan 8.240 nan 0.000 0.566 253 F N 0.226 120.149 119.950 -0.045 0.000 2.576 253 F HA 0.552 5.079 4.527 0.000 0.000 0.313 253 F C 1.114 176.961 175.800 0.078 0.000 1.078 253 F CA -0.536 57.471 58.000 0.012 0.000 0.921 253 F CB 0.818 39.749 39.000 -0.114 0.000 1.232 253 F HN 0.888 nan 8.300 nan 0.000 0.459 254 c N 0.582 119.349 118.600 0.278 0.000 0.169 254 c HA 0.092 4.662 4.570 0.000 0.000 0.017 254 c C 1.457 175.707 174.090 0.268 0.000 0.171 254 c CA 0.230 56.657 56.329 0.164 0.000 0.499 254 c CB -1.780 40.763 42.510 0.055 0.000 3.212 254 c HN 1.933 nan 8.230 nan 0.000 1.118 255 G N 0.022 108.947 108.800 0.208 0.000 2.645 255 G HA2 -0.176 3.784 3.960 0.000 0.000 0.246 255 G HA3 -0.176 3.784 3.960 0.000 0.000 0.246 255 G C -0.025 175.067 174.900 0.320 0.000 1.322 255 G CA 1.032 46.305 45.100 0.288 0.000 0.898 255 G HN 1.044 nan 8.290 nan 0.000 0.573 256 D N -1.150 119.507 120.400 0.429 0.000 2.218 256 D HA -0.029 4.611 4.640 0.000 0.000 0.204 256 D C 1.706 178.144 176.300 0.229 0.000 0.976 256 D CA 2.096 56.286 54.000 0.317 0.000 0.853 256 D CB 0.008 41.014 40.800 0.344 0.000 0.939 256 D HN 0.407 nan 8.370 nan 0.000 0.481 257 W N 1.159 122.342 121.300 -0.194 0.000 3.008 257 W HA 0.370 5.029 4.660 -0.000 0.000 0.273 257 W C 2.228 178.496 176.519 -0.418 0.000 1.012 257 W CA 1.044 58.085 57.345 -0.507 0.000 1.885 257 W CB -0.926 27.907 29.460 -1.045 0.000 1.150 257 W HN -0.114 nan 8.180 nan 0.000 0.564 258 A N 0.776 123.221 122.820 -0.625 0.000 2.024 258 A HA -0.040 4.280 4.320 0.000 0.000 0.220 258 A C 2.106 179.646 177.584 -0.073 0.000 1.164 258 A CA 2.133 53.913 52.037 -0.428 0.000 0.643 258 A CB -1.456 17.381 19.000 -0.272 0.000 0.806 258 A HN 0.457 nan 8.150 nan 0.000 0.451 259 G N -1.126 107.673 108.800 -0.003 0.000 2.712 259 G HA2 0.112 4.072 3.960 0.000 0.000 0.212 259 G HA3 0.112 4.072 3.960 0.000 0.000 0.212 259 G C 0.664 175.563 174.900 -0.001 0.000 1.142 259 G CA -0.149 44.940 45.100 -0.019 0.000 0.789 259 G HN 0.655 nan 8.290 nan 0.000 0.535 260 Q N 0.245 120.072 119.800 0.046 0.000 2.263 260 Q HA 0.321 4.661 4.340 0.000 0.000 0.289 260 Q C 1.598 177.650 176.000 0.086 0.000 1.061 260 Q CA -0.059 55.781 55.803 0.063 0.000 0.927 260 Q CB 1.177 29.965 28.738 0.083 0.000 1.154 260 Q HN 0.208 nan 8.270 nan 0.000 0.378 261 A N 2.947 125.812 122.820 0.074 0.000 1.892 261 A HA -0.281 4.039 4.320 0.000 0.000 0.218 261 A C 2.219 179.869 177.584 0.109 0.000 1.188 261 A CA 2.235 54.337 52.037 0.108 0.000 0.631 261 A CB -0.874 18.169 19.000 0.072 0.000 0.822 261 A HN 0.889 nan 8.150 nan 0.000 0.447 262 S N 0.155 115.897 115.700 0.070 0.000 2.370 262 S HA -0.175 4.295 4.470 0.000 0.000 0.226 262 S C 1.877 176.502 174.600 0.041 0.000 1.033 262 S CA 1.659 59.887 58.200 0.048 0.000 1.011 262 S CB -0.817 62.405 63.200 0.037 0.000 0.852 262 S HN 0.521 nan 8.310 nan 0.000 0.457 263 I N -0.106 120.500 120.570 0.060 0.000 2.193 263 I HA -0.007 4.163 4.170 0.000 0.000 0.240 263 I C 2.413 178.536 176.117 0.011 0.000 1.084 263 I CA 1.409 62.727 61.300 0.030 0.000 1.365 263 I CB -0.545 37.480 38.000 0.042 0.000 1.064 263 I HN 0.244 nan 8.210 nan 0.000 0.410 264 F N 2.683 122.580 119.950 -0.087 0.000 2.069 264 F HA -0.249 4.278 4.527 0.000 0.000 0.298 264 F C 2.416 178.161 175.800 -0.091 0.000 1.113 264 F CA 1.848 59.788 58.000 -0.099 0.000 1.214 264 F CB -0.441 38.519 39.000 -0.066 0.000 0.978 264 F HN 0.066 nan 8.300 nan 0.000 0.474 265 N N 0.431 119.124 118.700 -0.012 0.000 2.188 265 N HA -0.089 4.652 4.740 0.000 0.000 0.184 265 N C 2.083 177.519 175.510 -0.123 0.000 1.018 265 N CA 1.282 54.272 53.050 -0.101 0.000 0.858 265 N CB -1.189 37.310 38.487 0.020 0.000 0.989 265 N HN 0.452 nan 8.380 nan 0.000 0.426 266 G N 0.157 108.912 108.800 -0.076 0.000 2.535 266 G HA2 -0.069 3.891 3.960 0.000 0.000 0.218 266 G HA3 -0.069 3.891 3.960 0.000 0.000 0.218 266 G C 1.169 176.004 174.900 -0.109 0.000 1.122 266 G CA 0.849 45.906 45.100 -0.071 0.000 0.769 266 G HN 0.421 nan 8.290 nan 0.000 0.549 267 A N -0.684 122.032 122.820 -0.173 0.000 2.387 267 A HA 0.529 4.849 4.320 0.000 0.000 0.234 267 A C 1.858 179.300 177.584 -0.236 0.000 1.253 267 A CA 1.026 52.943 52.037 -0.200 0.000 0.894 267 A CB -0.200 18.657 19.000 -0.239 0.000 0.963 267 A HN 1.434 nan 8.150 nan 0.000 0.508 268 G N -1.419 107.240 108.800 -0.234 0.000 2.143 268 G HA2 -0.274 3.686 3.960 0.000 0.000 0.249 268 G HA3 -0.274 3.686 3.960 0.000 0.000 0.249 268 G C 0.221 174.928 174.900 -0.322 0.000 0.981 268 G CA 0.148 45.116 45.100 -0.221 0.000 0.665 268 G HN 0.653 nan 8.290 nan 0.000 0.528 269 c N 2.775 121.044 118.600 -0.552 0.000 2.452 269 c HA 0.608 5.178 4.570 0.000 0.000 0.379 269 c C -1.035 172.697 174.090 -0.596 0.000 1.275 269 c CA -1.286 54.536 56.329 -0.846 0.000 2.056 269 c CB 1.026 42.485 42.510 -1.752 0.000 2.506 269 c HN 0.467 nan 8.230 nan 0.000 0.560 270 P HA 0.458 nan 4.420 nan 0.000 0.284 270 P C 0.412 177.854 177.300 0.237 0.000 1.253 270 P CA 1.056 64.153 63.100 -0.005 0.000 0.800 270 P CB 1.033 32.758 31.700 0.043 0.000 0.961 271 G N 2.473 111.403 108.800 0.217 0.000 2.525 271 G HA2 -0.162 3.798 3.960 0.000 0.000 0.248 271 G HA3 -0.162 3.798 3.960 0.000 0.000 0.248 271 G C -0.221 174.852 174.900 0.288 0.000 1.238 271 G CA 0.110 45.349 45.100 0.232 0.000 0.926 271 G HN 0.909 nan 8.290 nan 0.000 0.574 272 S N -1.386 114.402 115.700 0.147 0.000 2.608 272 S HA 0.492 4.962 4.470 0.000 0.000 0.291 272 S C 1.458 175.845 174.600 -0.355 0.000 1.146 272 S CA 0.512 58.682 58.200 -0.050 0.000 1.043 272 S CB 1.471 64.647 63.200 -0.040 0.000 1.037 272 S HN 1.930 nan 8.310 nan 0.000 0.520 273 c N 2.467 120.511 118.600 -0.927 0.000 2.413 273 c HA -0.063 4.507 4.570 0.000 0.000 0.276 273 c C 2.515 176.408 174.090 -0.328 0.000 1.236 273 c CA 1.156 56.776 56.329 -1.183 0.000 1.735 273 c CB -1.493 40.373 42.510 -1.073 0.000 2.031 273 c HN 0.790 nan 8.230 nan 0.000 0.474 274 V N 0.785 120.583 119.914 -0.194 0.000 2.295 274 V HA -0.186 3.934 4.120 0.000 0.000 0.246 274 V C 2.247 178.324 176.094 -0.028 0.000 1.049 274 V CA 2.613 64.865 62.300 -0.079 0.000 1.024 274 V CB -0.857 30.929 31.823 -0.062 0.000 0.648 274 V HN 0.581 nan 8.190 nan 0.000 0.447 275 D N -1.124 119.271 120.400 -0.009 0.000 2.097 275 D HA -0.248 4.392 4.640 0.000 0.000 0.195 275 D C 2.009 178.357 176.300 0.081 0.000 0.989 275 D CA 1.525 55.544 54.000 0.030 0.000 0.827 275 D CB -0.238 40.590 40.800 0.046 0.000 0.966 275 D HN 0.508 nan 8.370 nan 0.000 0.456 276 Y N 0.322 120.647 120.300 0.042 0.000 2.097 276 Y HA -0.226 4.324 4.550 -0.000 0.000 0.282 276 Y C 2.233 178.253 175.900 0.201 0.000 1.152 276 Y CA 1.631 59.819 58.100 0.146 0.000 1.136 276 Y CB -0.400 38.242 38.460 0.303 0.000 0.975 276 Y HN -0.088 nan 8.280 nan 0.000 0.498 277 V N 0.783 120.869 119.914 0.287 0.000 2.515 277 V HA -0.297 3.823 4.120 0.000 0.000 0.250 277 V C 1.979 178.052 176.094 -0.034 0.000 1.058 277 V CA 1.924 64.307 62.300 0.138 0.000 1.064 277 V CB -0.739 31.012 31.823 -0.120 0.000 0.675 277 V HN 0.452 nan 8.190 nan 0.000 0.461 278 N N 0.962 119.636 118.700 -0.044 0.000 2.084 278 N HA -0.119 4.621 4.740 0.000 0.000 0.190 278 N C 1.460 176.939 175.510 -0.051 0.000 1.030 278 N CA 1.481 54.493 53.050 -0.063 0.000 0.849 278 N CB -0.325 38.134 38.487 -0.047 0.000 1.012 278 N HN 0.477 nan 8.380 nan 0.000 0.423 279 N N 0.069 118.731 118.700 -0.064 0.000 2.184 279 N HA 0.098 4.838 4.740 0.000 0.000 0.206 279 N C -0.598 174.829 175.510 -0.138 0.000 1.151 279 N CA 0.048 53.048 53.050 -0.084 0.000 0.878 279 N CB 0.444 38.889 38.487 -0.069 0.000 1.014 279 N HN 0.198 nan 8.380 nan 0.000 0.512 280 N N 1.616 120.195 118.700 -0.202 0.000 2.735 280 N HA 0.160 4.900 4.740 0.000 0.000 0.312 280 N C -1.932 173.472 175.510 -0.176 0.000 1.843 280 N CA -1.054 51.803 53.050 -0.321 0.000 0.945 280 N CB 1.663 39.667 38.487 -0.805 0.000 1.299 280 N HN 0.084 nan 8.380 nan 0.000 0.489 281 P HA -0.194 nan 4.420 nan 0.000 0.216 281 P C 1.643 179.025 177.300 0.137 0.000 1.153 281 P CA 1.495 64.693 63.100 0.164 0.000 0.858 281 P CB 0.151 31.898 31.700 0.078 0.000 0.789 282 S N 0.151 115.861 115.700 0.018 0.000 2.419 282 S HA -0.085 4.385 4.470 0.000 0.000 0.233 282 S C 2.133 176.689 174.600 -0.073 0.000 1.016 282 S CA 1.118 59.332 58.200 0.023 0.000 0.974 282 S CB -1.399 61.797 63.200 -0.006 0.000 0.786 282 S HN 0.169 nan 8.310 nan 0.000 0.492 283 A N 0.315 122.968 122.820 -0.279 0.000 2.172 283 A HA 0.279 4.599 4.320 0.000 0.000 0.216 283 A C 1.250 178.528 177.584 -0.508 0.000 1.154 283 A CA 0.549 52.323 52.037 -0.438 0.000 0.701 283 A CB -0.778 17.849 19.000 -0.622 0.000 0.789 283 A HN 0.664 nan 8.150 nan 0.000 0.465 284 F N -1.504 118.533 119.950 0.144 0.000 2.668 284 F HA 0.385 4.912 4.527 -0.000 0.000 0.301 284 F C 2.036 177.921 175.800 0.142 0.000 1.106 284 F CA 0.121 58.237 58.000 0.193 0.000 1.289 284 F CB 0.087 39.240 39.000 0.256 0.000 1.006 284 F HN 0.182 nan 8.300 nan 0.000 0.535 285 A N 0.602 123.486 122.820 0.107 0.000 1.978 285 A HA -0.192 4.128 4.320 0.000 0.000 0.220 285 A C 1.792 179.383 177.584 0.011 0.000 1.170 285 A CA 1.686 53.605 52.037 -0.197 0.000 0.636 285 A CB -0.415 18.471 19.000 -0.191 0.000 0.810 285 A HN 0.334 nan 8.150 nan 0.000 0.448 286 N N -0.142 118.651 118.700 0.154 0.000 2.276 286 N HA 0.240 4.980 4.740 0.000 0.000 0.212 286 N C 0.245 175.869 175.510 0.190 0.000 1.127 286 N CA 0.699 53.895 53.050 0.243 0.000 0.834 286 N CB 0.308 38.896 38.487 0.170 0.000 1.014 286 N HN 0.385 nan 8.380 nan 0.000 0.491 287 A N 1.165 124.152 122.820 0.279 0.000 3.118 287 A HA 0.244 4.564 4.320 0.000 0.000 0.256 287 A C -0.590 177.125 177.584 0.218 0.000 1.667 287 A CA -0.429 51.741 52.037 0.223 0.000 1.338 287 A CB -1.226 18.014 19.000 0.400 0.000 1.127 287 A HN 0.342 nan 8.150 nan 0.000 0.634 288 Y N -4.077 116.268 120.300 0.074 0.000 2.477 288 Y HA 0.701 5.251 4.550 0.000 0.000 0.347 288 Y C -0.859 175.112 175.900 0.118 0.000 0.981 288 Y CA -2.356 55.797 58.100 0.087 0.000 1.033 288 Y CB 0.615 39.100 38.460 0.043 0.000 1.245 288 Y HN 0.248 nan 8.280 nan 0.000 0.455 289 W N 2.852 124.282 121.300 0.216 0.000 2.272 289 W HA 0.349 5.009 4.660 0.000 0.000 0.318 289 W C -0.370 176.329 176.519 0.300 0.000 1.255 289 W CA 0.109 57.559 57.345 0.175 0.000 1.200 289 W CB 1.069 30.581 29.460 0.086 0.000 1.170 289 W HN 0.543 nan 8.180 nan 0.000 0.549 290 D N 4.247 124.978 120.400 0.552 0.000 2.462 290 D HA 0.330 4.970 4.640 0.000 0.000 0.245 290 D C -1.211 175.298 176.300 0.349 0.000 1.122 290 D CA -0.401 53.856 54.000 0.429 0.000 0.864 290 D CB 0.488 41.553 40.800 0.440 0.000 1.098 290 D HN 0.260 nan 8.370 nan 0.000 0.541 291 I N 3.207 123.924 120.570 0.244 0.000 2.339 291 I HA 0.357 4.527 4.170 0.000 0.000 0.290 291 I C 1.303 177.531 176.117 0.185 0.000 0.994 291 I CA -0.617 60.800 61.300 0.195 0.000 1.191 291 I CB 2.024 40.042 38.000 0.031 0.000 1.343 291 I HN 0.457 nan 8.210 nan 0.000 0.458 292 A N 4.629 127.571 122.820 0.204 0.000 1.930 292 A HA 0.138 4.458 4.320 0.000 0.000 0.215 292 A C 0.795 178.528 177.584 0.248 0.000 1.176 292 A CA 1.131 53.285 52.037 0.196 0.000 0.632 292 A CB -0.021 19.068 19.000 0.147 0.000 0.819 292 A HN 0.750 nan 8.150 nan 0.000 0.445 293 S N -2.603 113.272 115.700 0.292 0.000 2.565 293 S HA 0.527 4.997 4.470 0.000 0.000 0.274 293 S C -1.374 173.431 174.600 0.342 0.000 1.144 293 S CA -0.559 57.835 58.200 0.324 0.000 0.849 293 S CB 1.210 64.539 63.200 0.216 0.000 1.103 293 S HN 0.536 nan 8.310 nan 0.000 0.455 294 V N 2.061 122.195 119.914 0.366 0.000 2.531 294 V HA 0.670 4.791 4.120 0.000 0.000 0.301 294 V C -0.299 175.765 176.094 -0.050 0.000 1.034 294 V CA -0.607 61.792 62.300 0.165 0.000 0.865 294 V CB 1.662 33.688 31.823 0.338 0.000 0.995 294 V HN 0.933 nan 8.190 nan 0.000 0.424 295 R N 2.879 123.276 120.500 -0.172 0.000 2.686 295 R HA 0.829 5.169 4.340 0.000 0.000 0.286 295 R C -1.531 174.547 176.300 -0.370 0.000 0.969 295 R CA -0.755 55.126 56.100 -0.366 0.000 0.898 295 R CB 2.652 32.827 30.300 -0.209 0.000 1.183 295 R HN 0.502 nan 8.270 nan 0.000 0.456 296 V N 3.229 122.765 119.914 -0.629 0.000 2.555 296 V HA 0.458 4.578 4.120 0.000 0.000 0.302 296 V C -1.117 174.711 176.094 -0.444 0.000 1.038 296 V CA -0.816 61.211 62.300 -0.456 0.000 0.887 296 V CB 1.296 32.685 31.823 -0.723 0.000 0.991 296 V HN 0.589 nan 8.190 nan 0.000 0.434 297 Y N 2.579 122.814 120.300 -0.108 0.000 2.446 297 Y HA 0.704 5.254 4.550 0.000 0.000 0.345 297 Y C 0.254 176.210 175.900 0.093 0.000 0.984 297 Y CA -0.595 57.504 58.100 -0.001 0.000 1.058 297 Y CB 2.055 40.518 38.460 0.004 0.000 1.220 297 Y HN 0.573 nan 8.280 nan 0.000 0.455 298 Q N 0.000 120.016 119.800 0.361 0.000 2.315 298 Q HA 0.000 4.340 4.340 0.000 0.000 0.214 298 Q CA 0.000 56.049 55.803 0.411 0.000 1.022 298 Q CB 0.000 28.907 28.738 0.281 0.000 1.108 298 Q HN 0.000 nan 8.270 nan 0.000 0.481